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 1g7y_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADIQSFSFKN FNSSSFILQG DATVSSSKLR LTKVKGNGLP TLSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTANIFAPNK SSSADGIAFA LVPVGSEPKS DATA SEQUENCE NSGFLGVFDS DVYDNSAQTV AVEFDTFSNT DWDPTSRHIG IDVNSIKSIR DATA SEQUENCE TASWGLANGQ NAEILITYNA ATSLLVASLV HPSRRTSYIV SERVDITNEL DATA SEQUENCE PEYVSIGFSA TTGLSEGYTE THDVLSWSFA SKLPDDSXXE PLDIASYLVR DATA SEQUENCE NVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 D N 2.082 122.505 120.400 0.038 0.000 2.249 2 D HA 0.594 5.234 4.640 0.000 0.000 0.246 2 D C -0.244 176.086 176.300 0.050 0.000 1.114 2 D CA 0.520 54.547 54.000 0.046 0.000 0.854 2 D CB 1.496 42.327 40.800 0.052 0.000 1.132 2 D HN 0.480 nan 8.370 nan 0.000 0.461 3 I N 1.570 122.169 120.570 0.050 0.000 2.608 3 I HA 0.262 4.432 4.170 0.000 0.000 0.295 3 I C -0.133 176.025 176.117 0.068 0.000 1.049 3 I CA -0.671 60.657 61.300 0.046 0.000 1.063 3 I CB 1.968 39.983 38.000 0.024 0.000 1.248 3 I HN -0.007 nan 8.210 nan 0.000 0.424 4 Q N 3.823 123.672 119.800 0.081 0.000 2.315 4 Q HA 0.683 5.023 4.340 0.000 0.000 0.273 4 Q C -1.345 174.702 176.000 0.078 0.000 1.053 4 Q CA -0.811 55.066 55.803 0.124 0.000 0.817 4 Q CB 2.928 31.791 28.738 0.208 0.000 1.326 4 Q HN 0.785 nan 8.270 nan 0.000 0.423 5 S N 1.089 116.822 115.700 0.055 0.000 2.567 5 S HA 0.857 5.327 4.470 0.000 0.000 0.270 5 S C -1.483 173.089 174.600 -0.048 0.000 1.152 5 S CA -0.739 57.412 58.200 -0.081 0.000 0.835 5 S CB 1.345 64.491 63.200 -0.089 0.000 1.115 5 S HN 0.601 nan 8.310 nan 0.000 0.459 6 F N -1.384 118.450 119.950 -0.193 0.000 2.713 6 F HA 0.897 5.424 4.527 0.000 0.000 0.311 6 F C -0.817 174.707 175.800 -0.461 0.000 1.141 6 F CA -0.736 57.017 58.000 -0.411 0.000 0.939 6 F CB 1.371 39.992 39.000 -0.632 0.000 1.325 6 F HN 0.804 nan 8.300 nan 0.000 0.453 7 S N 1.407 116.918 115.700 -0.315 0.000 2.668 7 S HA 0.744 5.214 4.470 0.000 0.000 0.277 7 S C -2.178 172.189 174.600 -0.389 0.000 1.170 7 S CA -0.357 57.697 58.200 -0.243 0.000 0.994 7 S CB 0.352 63.462 63.200 -0.151 0.000 1.051 7 S HN 0.542 nan 8.310 nan 0.000 0.484 8 F N 3.204 123.246 119.950 0.154 0.000 2.427 8 F HA 0.554 5.081 4.527 0.000 0.000 0.348 8 F C 1.094 176.852 175.800 -0.069 0.000 1.125 8 F CA -0.709 57.282 58.000 -0.014 0.000 0.989 8 F CB 1.670 40.582 39.000 -0.146 0.000 1.165 8 F HN 0.682 nan 8.300 nan 0.000 0.442 9 K N 1.901 122.367 120.400 0.109 0.000 2.379 9 K HA 0.242 4.562 4.320 0.000 0.000 0.194 9 K C 0.096 176.731 176.600 0.059 0.000 1.031 9 K CA 1.111 57.451 56.287 0.088 0.000 1.037 9 K CB -0.779 31.764 32.500 0.072 0.000 0.824 9 K HN 0.847 nan 8.250 nan 0.000 0.516 10 N N -2.115 116.564 118.700 -0.036 0.000 2.823 10 N HA 0.600 5.340 4.740 0.000 0.000 0.251 10 N C -1.158 174.214 175.510 -0.230 0.000 1.392 10 N CA -0.929 52.115 53.050 -0.011 0.000 0.864 10 N CB 0.759 39.295 38.487 0.082 0.000 1.481 10 N HN -0.064 nan 8.380 nan 0.000 0.508 11 F N -1.277 118.734 119.950 0.100 0.000 2.541 11 F HA 0.884 5.411 4.527 0.000 0.000 0.331 11 F C 0.732 176.573 175.800 0.068 0.000 1.057 11 F CA 0.063 58.100 58.000 0.062 0.000 0.975 11 F CB 1.618 40.575 39.000 -0.072 0.000 1.246 11 F HN 0.961 nan 8.300 nan 0.000 0.484 12 N N -0.590 118.287 118.700 0.294 0.000 2.827 12 N HA 0.557 5.297 4.740 0.000 0.000 0.248 12 N C -0.400 175.258 175.510 0.247 0.000 1.074 12 N CA -0.330 52.834 53.050 0.190 0.000 1.042 12 N CB 0.379 38.936 38.487 0.116 0.000 1.684 12 N HN 1.026 nan 8.380 nan 0.000 0.542 13 S N -0.038 115.783 115.700 0.201 0.000 2.612 13 S HA 0.602 5.072 4.470 0.000 0.000 0.236 13 S C 1.593 176.241 174.600 0.080 0.000 1.395 13 S CA 1.970 60.301 58.200 0.219 0.000 1.010 13 S CB -0.479 62.796 63.200 0.126 0.000 0.829 13 S HN 2.232 nan 8.310 nan 0.000 0.491 14 S N -1.588 114.124 115.700 0.020 0.000 1.616 14 S HA -0.199 4.271 4.470 0.000 0.000 0.237 14 S C 1.579 176.081 174.600 -0.162 0.000 0.811 14 S CA 1.538 59.706 58.200 -0.054 0.000 1.381 14 S CB -1.736 61.438 63.200 -0.045 0.000 1.728 14 S HN 0.971 nan 8.310 nan 0.000 0.522 15 S N 0.356 115.864 115.700 -0.319 0.000 2.575 15 S HA 0.470 4.940 4.470 0.000 0.000 0.215 15 S C -0.230 173.843 174.600 -0.878 0.000 0.966 15 S CA -0.003 57.823 58.200 -0.624 0.000 0.911 15 S CB -0.060 62.674 63.200 -0.777 0.000 0.780 15 S HN 0.393 nan 8.310 nan 0.000 0.514 16 F N 0.576 120.493 119.950 -0.055 0.000 2.561 16 F HA 0.560 5.087 4.527 0.000 0.000 0.321 16 F C -0.170 175.640 175.800 0.016 0.000 1.065 16 F CA -1.236 56.774 58.000 0.017 0.000 0.934 16 F CB 1.155 40.195 39.000 0.066 0.000 1.215 16 F HN -0.185 nan 8.300 nan 0.000 0.471 17 I N 4.101 124.827 120.570 0.260 0.000 2.307 17 I HA 0.305 4.475 4.170 0.000 0.000 0.289 17 I C -0.807 175.418 176.117 0.179 0.000 1.021 17 I CA -0.274 61.133 61.300 0.180 0.000 1.224 17 I CB 0.647 38.761 38.000 0.190 0.000 1.376 17 I HN 0.288 nan 8.210 nan 0.000 0.470 18 L N 6.939 128.226 121.223 0.106 0.000 2.322 18 L HA 0.555 4.895 4.340 0.000 0.000 0.279 18 L C -0.347 176.547 176.870 0.039 0.000 1.036 18 L CA -0.659 54.207 54.840 0.042 0.000 0.807 18 L CB 1.378 43.447 42.059 0.015 0.000 1.226 18 L HN 0.577 nan 8.230 nan 0.000 0.433 19 Q N 0.752 120.560 119.800 0.012 0.000 2.456 19 Q HA 0.605 4.945 4.340 0.000 0.000 0.283 19 Q C 0.254 176.248 176.000 -0.010 0.000 1.084 19 Q CA -0.333 55.483 55.803 0.022 0.000 0.801 19 Q CB 2.640 31.418 28.738 0.067 0.000 1.434 19 Q HN 0.823 nan 8.270 nan 0.000 0.419 20 G N 1.711 110.508 108.800 -0.004 0.000 2.574 20 G HA2 -0.318 3.642 3.960 0.000 0.000 0.286 20 G HA3 -0.318 3.642 3.960 0.000 0.000 0.286 20 G C -0.056 174.834 174.900 -0.018 0.000 1.212 20 G CA 0.441 45.534 45.100 -0.012 0.000 0.979 20 G HN 0.772 nan 8.290 nan 0.000 0.557 21 D N 1.956 122.342 120.400 -0.024 0.000 2.340 21 D HA 0.381 5.021 4.640 0.000 0.000 0.220 21 D C 1.523 177.798 176.300 -0.042 0.000 1.039 21 D CA 0.879 54.864 54.000 -0.025 0.000 0.866 21 D CB -0.306 40.485 40.800 -0.015 0.000 0.913 21 D HN 0.892 nan 8.370 nan 0.000 0.523 22 A N 0.715 123.498 122.820 -0.061 0.000 2.567 22 A HA 0.270 4.590 4.320 0.000 0.000 0.240 22 A C 0.627 178.162 177.584 -0.082 0.000 1.053 22 A CA 0.625 52.605 52.037 -0.095 0.000 0.755 22 A CB 0.285 19.211 19.000 -0.123 0.000 0.978 22 A HN 0.075 nan 8.150 nan 0.000 0.507 23 T N 1.123 115.616 114.554 -0.103 0.000 2.868 23 T HA 0.525 4.875 4.350 0.000 0.000 0.306 23 T C -1.312 173.321 174.700 -0.112 0.000 1.224 23 T CA -0.369 61.683 62.100 -0.080 0.000 1.012 23 T CB 1.242 70.079 68.868 -0.052 0.000 1.221 23 T HN 0.735 nan 8.240 nan 0.000 0.499 24 V N 3.572 123.444 119.914 -0.071 0.000 2.448 24 V HA 0.841 4.961 4.120 0.000 0.000 0.295 24 V C -0.333 175.747 176.094 -0.023 0.000 1.025 24 V CA -0.513 61.748 62.300 -0.064 0.000 0.859 24 V CB 1.269 33.089 31.823 -0.005 0.000 0.988 24 V HN 1.057 nan 8.190 nan 0.000 0.431 25 S N 2.106 117.793 115.700 -0.023 0.000 2.537 25 S HA 0.562 5.032 4.470 0.000 0.000 0.271 25 S C -0.139 174.466 174.600 0.009 0.000 1.148 25 S CA 0.003 58.202 58.200 -0.002 0.000 0.868 25 S CB 1.892 65.084 63.200 -0.013 0.000 1.115 25 S HN 1.128 nan 8.310 nan 0.000 0.461 26 S N 1.418 117.131 115.700 0.022 0.000 3.587 26 S HA -0.204 4.266 4.470 0.000 0.000 0.337 26 S C 0.738 175.373 174.600 0.057 0.000 1.119 26 S CA 1.691 59.909 58.200 0.030 0.000 0.976 26 S CB -2.510 60.698 63.200 0.014 0.000 0.922 26 S HN 2.543 nan 8.310 nan 0.000 0.503 27 S N -1.947 113.800 115.700 0.080 0.000 3.587 27 S HA -0.312 4.158 4.470 0.000 0.000 0.337 27 S C -0.188 174.545 174.600 0.222 0.000 1.119 27 S CA 1.812 60.099 58.200 0.146 0.000 0.976 27 S CB -1.866 61.413 63.200 0.132 0.000 0.922 27 S HN 1.333 nan 8.310 nan 0.000 0.503 28 K N -0.613 119.849 120.400 0.103 0.000 2.395 28 K HA 0.797 5.117 4.320 0.000 0.000 0.247 28 K C -0.711 175.727 176.600 -0.269 0.000 0.973 28 K CA -1.516 54.774 56.287 0.004 0.000 0.828 28 K CB 1.335 33.827 32.500 -0.013 0.000 1.272 28 K HN 0.210 nan 8.250 nan 0.000 0.439 29 L N 2.474 123.297 121.223 -0.668 0.000 2.261 29 L HA 0.313 4.653 4.340 0.000 0.000 0.289 29 L C -0.735 175.869 176.870 -0.443 0.000 1.059 29 L CA -0.107 54.300 54.840 -0.721 0.000 0.816 29 L CB 0.336 41.657 42.059 -1.230 0.000 1.191 29 L HN 0.573 nan 8.230 nan 0.000 0.431 30 R N 6.260 126.590 120.500 -0.283 0.000 2.239 30 R HA 0.272 4.612 4.340 0.000 0.000 0.332 30 R C 0.621 176.825 176.300 -0.159 0.000 0.988 30 R CA -0.478 55.515 56.100 -0.177 0.000 0.859 30 R CB 0.912 31.149 30.300 -0.106 0.000 1.148 30 R HN 0.770 nan 8.270 nan 0.000 0.482 31 L N 1.045 122.177 121.223 -0.151 0.000 2.109 31 L HA -0.061 4.280 4.340 0.000 0.000 0.207 31 L C 1.087 177.924 176.870 -0.054 0.000 1.086 31 L CA 1.200 55.961 54.840 -0.131 0.000 0.760 31 L CB -0.229 41.738 42.059 -0.153 0.000 0.910 31 L HN 0.590 nan 8.230 nan 0.000 0.437 32 T N -2.423 112.145 114.554 0.024 0.000 2.888 32 T HA 0.586 4.936 4.350 0.000 0.000 0.284 32 T C -0.096 174.620 174.700 0.027 0.000 1.017 32 T CA -0.891 61.242 62.100 0.056 0.000 1.022 32 T CB 1.648 70.632 68.868 0.193 0.000 1.013 32 T HN 0.089 nan 8.240 nan 0.000 0.465 33 K N 1.256 121.667 120.400 0.017 0.000 2.382 33 K HA 0.580 4.900 4.320 0.000 0.000 0.275 33 K C -0.242 176.365 176.600 0.011 0.000 1.009 33 K CA -0.518 55.773 56.287 0.007 0.000 0.970 33 K CB 0.210 32.712 32.500 0.004 0.000 0.934 33 K HN 0.670 nan 8.250 nan 0.000 0.479 34 V N 1.368 121.286 119.914 0.005 0.000 2.823 34 V HA 0.761 4.881 4.120 0.000 0.000 0.312 34 V C 0.671 176.769 176.094 0.006 0.000 1.072 34 V CA -0.660 61.645 62.300 0.009 0.000 0.937 34 V CB 1.579 33.407 31.823 0.010 0.000 1.013 34 V HN 1.245 nan 8.190 nan 0.000 0.430 35 K N 1.312 121.717 120.400 0.009 0.000 2.318 35 K HA 0.620 4.940 4.320 0.000 0.000 0.243 35 K C 1.474 178.077 176.600 0.006 0.000 1.047 35 K CA 0.187 56.478 56.287 0.006 0.000 0.937 35 K CB -0.261 32.244 32.500 0.007 0.000 1.225 35 K HN 1.075 nan 8.250 nan 0.000 0.506 36 G N 0.676 109.479 108.800 0.004 0.000 2.422 36 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 36 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 36 G C 1.161 176.063 174.900 0.003 0.000 1.146 36 G CA 1.202 46.304 45.100 0.002 0.000 0.769 36 G HN 0.863 nan 8.290 nan 0.000 0.547 37 N N 0.893 119.597 118.700 0.006 0.000 2.571 37 N HA 0.091 4.831 4.740 0.000 0.000 0.189 37 N C 1.503 177.021 175.510 0.013 0.000 1.154 37 N CA 1.195 54.250 53.050 0.008 0.000 0.907 37 N CB -0.431 38.062 38.487 0.010 0.000 0.977 37 N HN 0.608 nan 8.380 nan 0.000 0.449 38 G N -0.100 108.708 108.800 0.015 0.000 2.136 38 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 38 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 38 G C -0.397 174.535 174.900 0.054 0.000 0.989 38 G CA 0.109 45.222 45.100 0.022 0.000 0.682 38 G HN 0.345 nan 8.290 nan 0.000 0.522 39 L N 0.416 121.667 121.223 0.047 0.000 2.322 39 L HA 0.478 4.818 4.340 0.000 0.000 0.279 39 L C -1.843 175.045 176.870 0.030 0.000 1.036 39 L CA -2.396 52.478 54.840 0.056 0.000 0.807 39 L CB 1.610 43.692 42.059 0.038 0.000 1.226 39 L HN -0.133 nan 8.230 nan 0.000 0.433 40 P HA 0.080 nan 4.420 nan 0.000 0.269 40 P C -0.557 176.742 177.300 -0.001 0.000 1.215 40 P CA -0.007 63.092 63.100 -0.002 0.000 0.780 40 P CB 0.624 32.299 31.700 -0.041 0.000 0.898 41 T N 1.496 116.056 114.554 0.009 0.000 2.952 41 T HA 0.522 4.872 4.350 0.000 0.000 0.286 41 T C 0.003 174.713 174.700 0.017 0.000 1.024 41 T CA -0.560 61.547 62.100 0.011 0.000 1.029 41 T CB 0.328 69.204 68.868 0.013 0.000 1.094 41 T HN 0.132 nan 8.240 nan 0.000 0.515 42 L N 0.994 122.226 121.223 0.015 0.000 2.375 42 L HA 0.388 4.728 4.340 0.000 0.000 0.268 42 L C 0.883 177.765 176.870 0.019 0.000 1.058 42 L CA -0.682 54.169 54.840 0.019 0.000 0.803 42 L CB 1.221 43.289 42.059 0.016 0.000 1.212 42 L HN 0.787 nan 8.230 nan 0.000 0.451 43 S N 0.108 115.819 115.700 0.019 0.000 3.587 43 S HA -0.178 4.292 4.470 0.000 0.000 0.337 43 S C 0.183 174.796 174.600 0.022 0.000 1.119 43 S CA 0.932 59.144 58.200 0.019 0.000 0.976 43 S CB -1.056 62.152 63.200 0.015 0.000 0.922 43 S HN 0.719 nan 8.310 nan 0.000 0.503 44 S N 0.166 115.882 115.700 0.028 0.000 2.585 44 S HA 0.809 5.279 4.470 0.000 0.000 0.277 44 S C -0.431 174.180 174.600 0.017 0.000 1.241 44 S CA -0.594 57.620 58.200 0.025 0.000 1.041 44 S CB 1.123 64.346 63.200 0.038 0.000 0.987 44 S HN 0.543 nan 8.310 nan 0.000 0.512 45 L N 3.475 124.699 121.223 0.003 0.000 2.562 45 L HA 0.768 5.108 4.340 0.000 0.000 0.266 45 L C -0.529 176.324 176.870 -0.029 0.000 0.949 45 L CA -0.145 54.687 54.840 -0.012 0.000 0.879 45 L CB 1.480 43.540 42.059 0.001 0.000 1.278 45 L HN 0.828 nan 8.230 nan 0.000 0.404 46 G N 4.258 113.024 108.800 -0.057 0.000 2.667 46 G HA2 0.733 4.693 3.960 0.000 0.000 0.298 46 G HA3 0.733 4.693 3.960 0.000 0.000 0.298 46 G C -1.780 173.043 174.900 -0.127 0.000 1.377 46 G CA -0.686 44.366 45.100 -0.080 0.000 0.964 46 G HN 0.551 nan 8.290 nan 0.000 0.493 47 R N -0.210 120.200 120.500 -0.151 0.000 2.771 47 R HA 0.801 5.141 4.340 0.000 0.000 0.274 47 R C -1.199 174.882 176.300 -0.366 0.000 0.987 47 R CA -0.970 54.956 56.100 -0.290 0.000 0.908 47 R CB 2.699 32.883 30.300 -0.193 0.000 1.213 47 R HN 0.823 nan 8.270 nan 0.000 0.468 48 A N 2.364 124.800 122.820 -0.640 0.000 2.437 48 A HA 0.758 5.078 4.320 0.000 0.000 0.293 48 A C -1.562 175.642 177.584 -0.633 0.000 1.038 48 A CA -0.565 51.213 52.037 -0.432 0.000 0.708 48 A CB 0.923 19.747 19.000 -0.294 0.000 1.251 48 A HN 0.507 nan 8.150 nan 0.000 0.409 49 F N 0.463 120.513 119.950 0.166 0.000 2.577 49 F HA 0.525 5.052 4.527 0.000 0.000 0.318 49 F C -0.166 175.910 175.800 0.461 0.000 1.065 49 F CA -0.769 57.375 58.000 0.241 0.000 0.929 49 F CB 1.396 40.447 39.000 0.085 0.000 1.237 49 F HN 0.633 nan 8.300 nan 0.000 0.468 50 Y N 1.291 121.946 120.300 0.591 0.000 2.497 50 Y HA 0.144 4.694 4.550 0.000 0.000 0.334 50 Y C 1.579 177.559 175.900 0.133 0.000 1.199 50 Y CA -0.120 58.161 58.100 0.302 0.000 1.425 50 Y CB 1.269 39.796 38.460 0.112 0.000 1.291 50 Y HN 0.649 nan 8.280 nan 0.000 0.562 51 S N 1.642 117.024 115.700 -0.530 0.000 2.515 51 S HA -0.016 4.454 4.470 0.000 0.000 0.231 51 S C 0.691 175.056 174.600 -0.392 0.000 0.987 51 S CA 0.348 58.311 58.200 -0.394 0.000 0.936 51 S CB -0.346 62.623 63.200 -0.386 0.000 0.766 51 S HN 0.536 nan 8.310 nan 0.000 0.528 52 S N 2.393 117.750 115.700 -0.572 0.000 2.451 52 S HA 0.642 5.112 4.470 0.000 0.000 0.301 52 S C -3.047 171.566 174.600 0.022 0.000 1.116 52 S CA -1.795 56.274 58.200 -0.218 0.000 1.093 52 S CB 0.858 63.966 63.200 -0.154 0.000 1.017 52 S HN 0.095 nan 8.310 nan 0.000 0.482 53 P HA 0.309 nan 4.420 nan 0.000 0.271 53 P C -1.038 176.362 177.300 0.166 0.000 1.218 53 P CA -0.358 62.794 63.100 0.087 0.000 0.780 53 P CB 0.320 32.062 31.700 0.069 0.000 0.901 54 I N 1.744 122.379 120.570 0.109 0.000 2.377 54 I HA 0.237 4.407 4.170 0.000 0.000 0.293 54 I C 0.436 176.532 176.117 -0.034 0.000 0.987 54 I CA -0.399 60.942 61.300 0.069 0.000 1.185 54 I CB 1.447 39.429 38.000 -0.030 0.000 1.341 54 I HN 0.280 nan 8.210 nan 0.000 0.455 55 Q N 5.528 125.253 119.800 -0.124 0.000 2.337 55 Q HA 0.255 4.595 4.340 0.000 0.000 0.255 55 Q C 0.274 176.121 176.000 -0.255 0.000 0.997 55 Q CA -0.297 55.209 55.803 -0.495 0.000 0.925 55 Q CB 0.738 29.122 28.738 -0.589 0.000 1.212 55 Q HN 0.554 nan 8.270 nan 0.000 0.436 56 I N 4.421 124.826 120.570 -0.276 0.000 2.584 56 I HA -0.040 4.130 4.170 0.000 0.000 0.255 56 I C 0.380 176.585 176.117 0.146 0.000 1.145 56 I CA 1.070 62.359 61.300 -0.018 0.000 1.462 56 I CB -0.998 37.029 38.000 0.045 0.000 1.102 56 I HN 0.618 nan 8.210 nan 0.000 0.433 57 Y N -2.023 118.238 120.300 -0.066 0.000 2.713 57 Y HA 0.610 5.160 4.550 0.000 0.000 0.335 57 Y C -1.119 174.736 175.900 -0.074 0.000 1.222 57 Y CA -1.786 56.301 58.100 -0.023 0.000 1.061 57 Y CB 0.748 39.221 38.460 0.023 0.000 1.314 57 Y HN -0.167 nan 8.280 nan 0.000 0.453 58 D N 1.101 121.596 120.400 0.160 0.000 2.440 58 D HA 0.279 4.919 4.640 0.000 0.000 0.239 58 D C 0.647 177.060 176.300 0.188 0.000 1.084 58 D CA 0.281 54.323 54.000 0.069 0.000 0.843 58 D CB 2.083 42.912 40.800 0.049 0.000 1.097 58 D HN 0.977 nan 8.370 nan 0.000 0.531 59 K N 1.791 122.304 120.400 0.189 0.000 2.063 59 K HA -0.174 4.146 4.320 0.000 0.000 0.208 59 K C 1.884 178.557 176.600 0.121 0.000 1.048 59 K CA 2.184 58.595 56.287 0.207 0.000 0.928 59 K CB -0.999 31.609 32.500 0.181 0.000 0.713 59 K HN 0.562 nan 8.250 nan 0.000 0.442 60 S N 0.148 115.902 115.700 0.090 0.000 2.453 60 S HA -0.109 4.361 4.470 0.000 0.000 0.231 60 S C 2.067 176.703 174.600 0.059 0.000 1.005 60 S CA 1.661 59.901 58.200 0.066 0.000 0.949 60 S CB -0.388 62.846 63.200 0.055 0.000 0.774 60 S HN 0.775 nan 8.310 nan 0.000 0.510 61 T N -3.742 110.852 114.554 0.066 0.000 3.023 61 T HA 0.530 4.880 4.350 0.000 0.000 0.253 61 T C 1.597 176.333 174.700 0.059 0.000 1.038 61 T CA 0.600 62.733 62.100 0.056 0.000 0.962 61 T CB -0.011 68.888 68.868 0.051 0.000 1.018 61 T HN 1.088 nan 8.240 nan 0.000 0.521 62 G N 1.643 110.490 108.800 0.077 0.000 2.189 62 G HA2 -0.128 3.832 3.960 0.000 0.000 0.267 62 G HA3 -0.128 3.832 3.960 0.000 0.000 0.267 62 G C 0.377 175.324 174.900 0.077 0.000 0.975 62 G CA 0.029 45.170 45.100 0.069 0.000 0.644 62 G HN 1.272 nan 8.290 nan 0.000 0.537 63 A N -0.455 122.420 122.820 0.093 0.000 2.440 63 A HA 0.649 4.969 4.320 0.000 0.000 0.251 63 A C 0.293 177.966 177.584 0.149 0.000 1.089 63 A CA 0.528 52.622 52.037 0.096 0.000 0.779 63 A CB 1.023 20.070 19.000 0.079 0.000 1.022 63 A HN 1.186 nan 8.150 nan 0.000 0.492 64 V N 2.089 122.090 119.914 0.145 0.000 2.487 64 V HA 0.589 4.709 4.120 0.000 0.000 0.298 64 V C 0.661 176.885 176.094 0.216 0.000 1.028 64 V CA -0.377 62.050 62.300 0.213 0.000 0.860 64 V CB 1.262 33.200 31.823 0.191 0.000 0.991 64 V HN 1.230 nan 8.190 nan 0.000 0.427 65 A N 3.630 126.617 122.820 0.277 0.000 2.351 65 A HA 0.705 5.025 4.320 0.000 0.000 0.257 65 A C 0.362 178.162 177.584 0.359 0.000 1.087 65 A CA -0.094 52.111 52.037 0.281 0.000 0.798 65 A CB 0.500 19.679 19.000 0.298 0.000 1.033 65 A HN 0.744 nan 8.150 nan 0.000 0.488 66 S N 1.503 117.333 115.700 0.216 0.000 2.472 66 S HA 0.763 5.233 4.470 0.000 0.000 0.303 66 S C -0.767 173.893 174.600 0.100 0.000 1.099 66 S CA -0.441 57.791 58.200 0.054 0.000 1.077 66 S CB 0.623 63.776 63.200 -0.078 0.000 1.031 66 S HN 0.733 nan 8.310 nan 0.000 0.487 67 W N 0.415 121.709 121.300 -0.011 0.000 3.018 67 W HA 0.844 5.504 4.660 0.000 0.000 0.352 67 W C -1.405 174.949 176.519 -0.276 0.000 1.230 67 W CA -1.339 55.867 57.345 -0.231 0.000 1.162 67 W CB 1.054 30.407 29.460 -0.178 0.000 1.483 67 W HN 0.763 nan 8.180 nan 0.000 0.584 68 A N 0.969 123.663 122.820 -0.209 0.000 2.574 68 A HA 0.700 5.021 4.320 0.000 0.000 0.297 68 A C -1.525 175.922 177.584 -0.229 0.000 1.062 68 A CA -0.470 51.408 52.037 -0.264 0.000 0.686 68 A CB 1.914 20.553 19.000 -0.602 0.000 1.285 68 A HN 0.679 nan 8.150 nan 0.000 0.403 69 T N 0.337 114.944 114.554 0.088 0.000 2.916 69 T HA 0.767 5.117 4.350 0.000 0.000 0.305 69 T C -0.911 173.996 174.700 0.346 0.000 1.119 69 T CA 0.304 62.573 62.100 0.282 0.000 1.008 69 T CB 1.230 70.334 68.868 0.394 0.000 1.129 69 T HN 1.975 nan 8.240 nan 0.000 0.480 70 S N 2.913 118.920 115.700 0.511 0.000 2.540 70 S HA 0.927 5.397 4.470 0.000 0.000 0.275 70 S C -1.167 173.813 174.600 0.633 0.000 1.123 70 S CA -0.836 57.593 58.200 0.383 0.000 0.907 70 S CB 1.375 64.727 63.200 0.253 0.000 1.081 70 S HN 0.918 nan 8.310 nan 0.000 0.476 71 F N -1.741 118.388 119.950 0.298 0.000 2.693 71 F HA 0.810 5.337 4.527 0.000 0.000 0.309 71 F C -1.089 174.781 175.800 0.117 0.000 1.129 71 F CA -0.903 57.281 58.000 0.308 0.000 0.948 71 F CB 1.123 40.340 39.000 0.361 0.000 1.315 71 F HN 0.474 nan 8.300 nan 0.000 0.447 72 T N 1.916 116.630 114.554 0.266 0.000 2.779 72 T HA 0.807 5.157 4.350 0.000 0.000 0.280 72 T C -0.483 174.297 174.700 0.133 0.000 0.987 72 T CA -0.379 61.777 62.100 0.093 0.000 0.966 72 T CB 1.237 70.171 68.868 0.109 0.000 0.933 72 T HN 0.967 nan 8.240 nan 0.000 0.442 73 A N 3.377 126.228 122.820 0.051 0.000 2.380 73 A HA 0.833 5.153 4.320 0.000 0.000 0.315 73 A C -0.481 177.138 177.584 0.058 0.000 1.101 73 A CA -0.850 51.217 52.037 0.049 0.000 0.771 73 A CB 1.172 20.210 19.000 0.063 0.000 1.287 73 A HN 0.681 nan 8.150 nan 0.000 0.436 74 N N 1.499 120.233 118.700 0.057 0.000 2.480 74 N HA 0.442 5.182 4.740 0.000 0.000 0.289 74 N C -1.872 173.694 175.510 0.093 0.000 1.073 74 N CA -0.185 52.919 53.050 0.090 0.000 0.885 74 N CB 1.097 39.619 38.487 0.058 0.000 1.421 74 N HN 0.563 nan 8.380 nan 0.000 0.503 75 I N 3.601 124.258 120.570 0.145 0.000 2.382 75 I HA 0.339 4.509 4.170 0.000 0.000 0.286 75 I C -0.985 175.209 176.117 0.128 0.000 1.002 75 I CA -0.840 60.519 61.300 0.098 0.000 1.135 75 I CB 1.165 39.273 38.000 0.181 0.000 1.288 75 I HN 0.379 nan 8.210 nan 0.000 0.448 76 F N 7.251 127.147 119.950 -0.090 0.000 2.445 76 F HA 0.725 5.252 4.527 0.000 0.000 0.348 76 F C -0.330 175.408 175.800 -0.102 0.000 1.125 76 F CA -0.864 57.088 58.000 -0.080 0.000 0.983 76 F CB 1.215 40.175 39.000 -0.066 0.000 1.198 76 F HN 0.419 nan 8.300 nan 0.000 0.436 77 A N 8.226 130.588 122.820 -0.763 0.000 2.256 77 A HA 0.561 4.881 4.320 0.000 0.000 0.317 77 A C -2.110 174.881 177.584 -0.989 0.000 1.318 77 A CA -1.642 49.980 52.037 -0.691 0.000 0.894 77 A CB 0.533 19.313 19.000 -0.367 0.000 1.165 77 A HN 0.629 nan 8.150 nan 0.000 0.525 78 P HA -0.158 nan 4.420 nan 0.000 0.216 78 P C 0.297 177.390 177.300 -0.345 0.000 1.154 78 P CA 1.373 64.120 63.100 -0.589 0.000 0.865 78 P CB 0.217 31.750 31.700 -0.279 0.000 0.789 79 N N -1.696 116.816 118.700 -0.313 0.000 2.626 79 N HA 0.193 4.933 4.740 0.000 0.000 0.242 79 N C 1.071 176.437 175.510 -0.240 0.000 1.005 79 N CA -0.017 52.895 53.050 -0.231 0.000 0.905 79 N CB 0.597 38.953 38.487 -0.218 0.000 1.128 79 N HN -0.208 nan 8.380 nan 0.000 0.512 80 K N 1.438 121.716 120.400 -0.203 0.000 2.052 80 K HA -0.209 4.111 4.320 0.000 0.000 0.215 80 K C 1.784 178.294 176.600 -0.152 0.000 1.053 80 K CA 2.499 58.680 56.287 -0.177 0.000 0.934 80 K CB -1.408 31.012 32.500 -0.132 0.000 0.717 80 K HN 0.739 nan 8.250 nan 0.000 0.450 81 S N -0.612 115.008 115.700 -0.133 0.000 2.595 81 S HA 0.034 4.504 4.470 0.000 0.000 0.235 81 S C 1.790 176.315 174.600 -0.126 0.000 0.974 81 S CA 1.127 59.266 58.200 -0.102 0.000 0.942 81 S CB -0.057 63.097 63.200 -0.077 0.000 0.766 81 S HN 0.514 nan 8.310 nan 0.000 0.536 82 S N 1.746 117.303 115.700 -0.238 0.000 2.578 82 S HA 0.254 4.724 4.470 0.000 0.000 0.231 82 S C 0.569 174.984 174.600 -0.309 0.000 0.994 82 S CA -0.137 57.766 58.200 -0.495 0.000 0.956 82 S CB -0.507 62.307 63.200 -0.643 0.000 0.870 82 S HN 0.687 nan 8.310 nan 0.000 0.494 83 S N 1.751 117.380 115.700 -0.118 0.000 2.563 83 S HA 0.581 5.051 4.470 0.000 0.000 0.294 83 S C -0.031 174.657 174.600 0.147 0.000 1.279 83 S CA 0.063 58.243 58.200 -0.033 0.000 1.069 83 S CB 0.708 63.877 63.200 -0.051 0.000 0.828 83 S HN 0.851 nan 8.310 nan 0.000 0.497 84 A N 2.162 125.057 122.820 0.125 0.000 2.594 84 A HA 0.589 4.909 4.320 0.000 0.000 0.296 84 A C -0.095 177.612 177.584 0.204 0.000 1.061 84 A CA -0.710 51.433 52.037 0.177 0.000 0.689 84 A CB 1.061 20.079 19.000 0.030 0.000 1.280 84 A HN 0.714 nan 8.150 nan 0.000 0.406 85 D N 0.111 120.651 120.400 0.233 0.000 2.455 85 D HA 0.418 5.058 4.640 0.000 0.000 0.228 85 D C 0.845 177.304 176.300 0.265 0.000 1.070 85 D CA 1.750 55.878 54.000 0.214 0.000 0.881 85 D CB 1.370 42.243 40.800 0.122 0.000 1.087 85 D HN 1.428 nan 8.370 nan 0.000 0.498 86 G N 0.762 109.725 108.800 0.271 0.000 2.361 86 G HA2 0.116 4.076 3.960 0.000 0.000 0.331 86 G HA3 0.116 4.076 3.960 0.000 0.000 0.331 86 G C -1.833 173.077 174.900 0.016 0.000 1.324 86 G CA -0.609 44.669 45.100 0.298 0.000 0.984 86 G HN 0.108 nan 8.290 nan 0.000 0.586 87 I N -0.072 120.624 120.570 0.209 0.000 2.689 87 I HA 0.836 5.006 4.170 0.000 0.000 0.299 87 I C -0.209 176.108 176.117 0.333 0.000 1.059 87 I CA -0.962 60.429 61.300 0.151 0.000 1.055 87 I CB 1.920 40.042 38.000 0.203 0.000 1.243 87 I HN 1.570 nan 8.210 nan 0.000 0.425 88 A N 5.724 128.699 122.820 0.258 0.000 2.449 88 A HA 0.617 4.937 4.320 0.000 0.000 0.302 88 A C -1.656 176.096 177.584 0.280 0.000 1.048 88 A CA -0.434 51.790 52.037 0.312 0.000 0.708 88 A CB 1.228 20.331 19.000 0.171 0.000 1.274 88 A HN 0.635 nan 8.150 nan 0.000 0.410 89 F N 2.367 122.463 119.950 0.243 0.000 2.411 89 F HA 0.694 5.221 4.527 0.000 0.000 0.350 89 F C 0.187 176.003 175.800 0.026 0.000 1.114 89 F CA -0.193 57.809 58.000 0.004 0.000 1.135 89 F CB 0.983 40.109 39.000 0.211 0.000 1.120 89 F HN 0.849 nan 8.300 nan 0.000 0.495 90 A N 5.911 128.213 122.820 -0.863 0.000 2.498 90 A HA 0.804 5.124 4.320 0.000 0.000 0.298 90 A C -2.064 175.178 177.584 -0.570 0.000 1.075 90 A CA -0.750 50.976 52.037 -0.519 0.000 0.714 90 A CB 1.395 20.260 19.000 -0.226 0.000 1.299 90 A HN 0.688 nan 8.150 nan 0.000 0.407 91 L N 1.674 122.700 121.223 -0.328 0.000 2.316 91 L HA 0.630 4.970 4.340 0.000 0.000 0.280 91 L C 0.033 176.788 176.870 -0.192 0.000 1.006 91 L CA -0.394 54.287 54.840 -0.266 0.000 0.836 91 L CB 1.436 43.372 42.059 -0.205 0.000 1.221 91 L HN 0.735 nan 8.230 nan 0.000 0.418 92 V N 1.379 121.149 119.914 -0.239 0.000 3.126 92 V HA 0.808 4.928 4.120 0.000 0.000 0.314 92 V C -2.720 173.226 176.094 -0.246 0.000 1.138 92 V CA -2.863 59.288 62.300 -0.249 0.000 1.034 92 V CB 2.124 33.748 31.823 -0.332 0.000 1.075 92 V HN 0.412 nan 8.190 nan 0.000 0.442 93 P HA 0.181 nan 4.420 nan 0.000 0.265 93 P C 1.142 178.316 177.300 -0.210 0.000 1.193 93 P CA 0.205 63.212 63.100 -0.155 0.000 0.765 93 P CB 0.895 32.522 31.700 -0.121 0.000 0.823 94 V N 3.904 123.719 119.914 -0.165 0.000 2.233 94 V HA -0.283 3.837 4.120 0.000 0.000 0.252 94 V C 2.240 178.210 176.094 -0.205 0.000 1.063 94 V CA 2.811 65.001 62.300 -0.182 0.000 1.032 94 V CB -1.612 30.136 31.823 -0.126 0.000 0.645 94 V HN 0.872 nan 8.190 nan 0.000 0.446 95 G N -1.151 107.553 108.800 -0.160 0.000 2.985 95 G HA2 -0.012 3.948 3.960 0.000 0.000 0.209 95 G HA3 -0.012 3.948 3.960 0.000 0.000 0.209 95 G C 0.702 175.511 174.900 -0.152 0.000 1.165 95 G CA 0.651 45.666 45.100 -0.142 0.000 0.776 95 G HN 0.486 nan 8.290 nan 0.000 0.541 96 S N -0.005 115.576 115.700 -0.199 0.000 2.817 96 S HA -0.055 4.415 4.470 0.000 0.000 0.333 96 S C 0.213 174.729 174.600 -0.139 0.000 1.227 96 S CA 0.251 58.337 58.200 -0.190 0.000 1.027 96 S CB 0.546 63.584 63.200 -0.270 0.000 0.732 96 S HN 0.453 nan 8.310 nan 0.000 0.499 97 E N 3.990 124.136 120.200 -0.089 0.000 2.222 97 E HA 0.583 4.933 4.350 0.000 0.000 0.267 97 E C -2.477 174.104 176.600 -0.032 0.000 0.963 97 E CA -2.187 54.186 56.400 -0.045 0.000 0.837 97 E CB 0.984 30.658 29.700 -0.043 0.000 1.183 97 E HN 0.395 nan 8.360 nan 0.000 0.403 98 P HA 0.019 nan 4.420 nan 0.000 0.266 98 P C -0.855 176.425 177.300 -0.033 0.000 1.193 98 P CA 0.061 63.159 63.100 -0.004 0.000 0.770 98 P CB 0.601 32.304 31.700 0.005 0.000 0.836 99 K N 0.429 120.804 120.400 -0.042 0.000 2.415 99 K HA 0.475 4.795 4.320 0.000 0.000 0.275 99 K C 0.176 176.751 176.600 -0.042 0.000 1.019 99 K CA -0.486 55.765 56.287 -0.061 0.000 1.173 99 K CB -0.204 32.245 32.500 -0.085 0.000 1.602 99 K HN 0.267 nan 8.250 nan 0.000 0.717 100 S N 0.820 116.473 115.700 -0.077 0.000 2.573 100 S HA 0.047 4.517 4.470 0.000 0.000 0.277 100 S C 0.296 174.964 174.600 0.114 0.000 1.346 100 S CA -0.354 57.811 58.200 -0.058 0.000 1.034 100 S CB -0.319 62.666 63.200 -0.357 0.000 0.879 100 S HN 0.613 nan 8.310 nan 0.000 0.528 101 N N 0.303 119.087 118.700 0.141 0.000 2.514 101 N HA 0.458 5.199 4.740 0.000 0.000 0.299 101 N C 0.677 176.333 175.510 0.243 0.000 1.292 101 N CA -0.308 52.836 53.050 0.156 0.000 0.963 101 N CB 0.247 38.786 38.487 0.088 0.000 1.124 101 N HN 0.516 nan 8.380 nan 0.000 0.580 102 S N -1.163 114.626 115.700 0.149 0.000 4.112 102 S HA -0.301 4.169 4.470 0.000 0.000 0.602 102 S C 1.468 176.170 174.600 0.170 0.000 1.939 102 S CA 1.604 59.876 58.200 0.120 0.000 4.230 102 S CB -2.074 61.181 63.200 0.091 0.000 0.245 102 S HN 1.049 nan 8.310 nan 0.000 0.530 103 G N -0.305 108.599 108.800 0.174 0.000 2.516 103 G HA2 -0.066 3.894 3.960 0.000 0.000 0.221 103 G HA3 -0.066 3.894 3.960 0.000 0.000 0.221 103 G C 0.965 175.981 174.900 0.193 0.000 1.107 103 G CA 1.295 46.522 45.100 0.211 0.000 0.747 103 G HN 0.542 nan 8.290 nan 0.000 0.567 104 F N -0.184 119.953 119.950 0.312 0.000 2.797 104 F HA 0.357 4.884 4.527 0.000 0.000 0.302 104 F C 1.422 177.327 175.800 0.174 0.000 1.130 104 F CA -0.249 57.882 58.000 0.219 0.000 1.387 104 F CB 0.090 39.168 39.000 0.129 0.000 1.107 104 F HN -0.091 nan 8.300 nan 0.000 0.577 105 L N 0.006 121.388 121.223 0.265 0.000 4.491 105 L HA -0.355 3.985 4.340 0.000 0.000 0.433 105 L C 1.506 178.423 176.870 0.079 0.000 1.135 105 L CA 0.642 55.570 54.840 0.147 0.000 0.971 105 L CB -2.312 39.839 42.059 0.154 0.000 1.949 105 L HN 0.499 nan 8.230 nan 0.000 0.953 106 G N -1.131 107.731 108.800 0.104 0.000 2.162 106 G HA2 -0.297 3.664 3.960 0.000 0.000 0.260 106 G HA3 -0.297 3.664 3.960 0.000 0.000 0.260 106 G C 0.530 175.402 174.900 -0.046 0.000 0.976 106 G CA 0.794 45.911 45.100 0.029 0.000 0.655 106 G HN 0.938 nan 8.290 nan 0.000 0.533 107 V N -4.710 115.135 119.914 -0.115 0.000 3.562 107 V HA 0.734 4.854 4.120 0.000 0.000 0.270 107 V C 0.659 176.351 176.094 -0.670 0.000 1.418 107 V CA 0.149 62.203 62.300 -0.412 0.000 1.033 107 V CB -0.210 31.257 31.823 -0.593 0.000 0.820 107 V HN 0.259 nan 8.190 nan 0.000 0.441 108 F N 0.401 120.388 119.950 0.062 0.000 2.640 108 F HA 0.722 5.249 4.527 0.000 0.000 0.324 108 F C 0.762 176.511 175.800 -0.086 0.000 1.077 108 F CA -1.060 56.954 58.000 0.022 0.000 0.965 108 F CB 1.582 40.627 39.000 0.074 0.000 1.351 108 F HN -0.243 nan 8.300 nan 0.000 0.487 109 D N -0.787 119.618 120.400 0.008 0.000 2.454 109 D HA 0.112 4.752 4.640 0.000 0.000 0.219 109 D C 0.128 176.110 176.300 -0.530 0.000 1.081 109 D CA 0.741 54.504 54.000 -0.395 0.000 0.867 109 D CB 0.820 41.483 40.800 -0.229 0.000 1.054 109 D HN 0.420 nan 8.370 nan 0.000 0.500 110 S N 0.078 115.713 115.700 -0.108 0.000 2.705 110 S HA 0.323 4.793 4.470 0.000 0.000 0.280 110 S C -0.557 174.028 174.600 -0.025 0.000 1.174 110 S CA -0.726 57.489 58.200 0.024 0.000 0.823 110 S CB 2.009 65.185 63.200 -0.039 0.000 1.162 110 S HN -0.087 nan 8.310 nan 0.000 0.487 111 D N -0.134 120.203 120.400 -0.105 0.000 2.388 111 D HA 0.213 4.854 4.640 0.000 0.000 0.221 111 D C -0.204 176.030 176.300 -0.110 0.000 1.133 111 D CA -0.119 53.725 54.000 -0.261 0.000 0.831 111 D CB 0.045 40.673 40.800 -0.286 0.000 0.962 111 D HN 0.262 nan 8.370 nan 0.000 0.502 112 V N 1.742 121.619 119.914 -0.063 0.000 2.417 112 V HA 0.141 4.261 4.120 0.000 0.000 0.291 112 V C -0.566 175.526 176.094 -0.004 0.000 1.024 112 V CA -1.256 61.041 62.300 -0.005 0.000 0.861 112 V CB 1.095 32.926 31.823 0.013 0.000 0.985 112 V HN 0.139 nan 8.190 nan 0.000 0.436 113 Y N 4.359 124.616 120.300 -0.073 0.000 2.865 113 Y HA 0.062 4.612 4.550 0.000 0.000 0.338 113 Y C 0.212 176.090 175.900 -0.036 0.000 1.269 113 Y CA 0.682 58.742 58.100 -0.066 0.000 1.585 113 Y CB 0.259 38.692 38.460 -0.046 0.000 1.224 113 Y HN 0.753 nan 8.280 nan 0.000 0.554 114 D N 5.269 125.311 120.400 -0.597 0.000 2.375 114 D HA 0.093 4.733 4.640 0.000 0.000 0.259 114 D C 0.430 176.408 176.300 -0.536 0.000 1.235 114 D CA -0.456 53.300 54.000 -0.407 0.000 0.924 114 D CB 0.244 40.935 40.800 -0.182 0.000 1.143 114 D HN 0.697 nan 8.370 nan 0.000 0.529 115 N N 1.493 119.844 118.700 -0.582 0.000 2.258 115 N HA -0.236 4.504 4.740 0.000 0.000 0.187 115 N C 1.544 176.971 175.510 -0.139 0.000 1.012 115 N CA 1.980 54.837 53.050 -0.321 0.000 0.870 115 N CB 0.265 38.736 38.487 -0.026 0.000 0.977 115 N HN 0.336 nan 8.380 nan 0.000 0.434 116 S N -1.056 114.578 115.700 -0.109 0.000 2.469 116 S HA -0.014 4.456 4.470 0.000 0.000 0.238 116 S C 1.985 176.550 174.600 -0.058 0.000 0.998 116 S CA 0.714 58.878 58.200 -0.060 0.000 0.957 116 S CB -0.476 62.695 63.200 -0.049 0.000 0.764 116 S HN 0.416 nan 8.310 nan 0.000 0.514 117 A N 0.864 123.641 122.820 -0.073 0.000 2.015 117 A HA 0.005 4.325 4.320 0.000 0.000 0.219 117 A C 1.236 178.804 177.584 -0.026 0.000 1.163 117 A CA 1.021 53.039 52.037 -0.032 0.000 0.646 117 A CB -0.566 18.457 19.000 0.038 0.000 0.806 117 A HN 0.450 nan 8.150 nan 0.000 0.448 118 Q N -0.185 119.601 119.800 -0.022 0.000 2.435 118 Q HA -0.150 4.190 4.340 0.000 0.000 0.312 118 Q C -0.748 175.252 176.000 0.001 0.000 1.333 118 Q CA 1.508 57.310 55.803 -0.001 0.000 0.883 118 Q CB -2.504 26.228 28.738 -0.009 0.000 1.170 118 Q HN 0.598 nan 8.270 nan 0.000 0.443 119 T N -0.806 113.777 114.554 0.049 0.000 2.916 119 T HA 0.659 5.009 4.350 0.000 0.000 0.298 119 T C -0.309 174.505 174.700 0.189 0.000 1.031 119 T CA -0.503 61.620 62.100 0.038 0.000 0.993 119 T CB 2.505 71.302 68.868 -0.117 0.000 1.045 119 T HN 0.008 nan 8.240 nan 0.000 0.454 120 V N 1.942 121.934 119.914 0.130 0.000 2.735 120 V HA 0.966 5.086 4.120 0.000 0.000 0.310 120 V C -0.410 175.795 176.094 0.185 0.000 1.061 120 V CA -0.656 61.774 62.300 0.217 0.000 0.913 120 V CB 1.752 33.681 31.823 0.175 0.000 1.005 120 V HN 1.153 nan 8.190 nan 0.000 0.428 121 A N 3.441 126.429 122.820 0.281 0.000 2.572 121 A HA 0.874 5.194 4.320 0.000 0.000 0.295 121 A C -1.539 176.203 177.584 0.264 0.000 1.072 121 A CA -0.539 51.636 52.037 0.229 0.000 0.691 121 A CB 2.113 21.226 19.000 0.188 0.000 1.291 121 A HN 0.641 nan 8.150 nan 0.000 0.404 122 V N 2.377 122.466 119.914 0.291 0.000 2.357 122 V HA 0.443 4.564 4.120 0.000 0.000 0.284 122 V C -0.022 176.080 176.094 0.013 0.000 1.018 122 V CA -0.315 62.090 62.300 0.174 0.000 0.841 122 V CB 1.117 33.124 31.823 0.306 0.000 0.991 122 V HN 1.003 nan 8.190 nan 0.000 0.437 123 E N 4.090 124.180 120.200 -0.184 0.000 2.212 123 E HA 0.671 5.021 4.350 0.000 0.000 0.270 123 E C -1.593 174.578 176.600 -0.714 0.000 0.956 123 E CA -0.747 55.526 56.400 -0.211 0.000 0.825 123 E CB 1.814 31.533 29.700 0.031 0.000 1.167 123 E HN 0.413 nan 8.360 nan 0.000 0.400 124 F N 1.280 121.270 119.950 0.068 0.000 2.564 124 F HA 0.212 4.740 4.527 0.000 0.000 0.368 124 F C -0.342 175.584 175.800 0.209 0.000 1.127 124 F CA -0.948 57.030 58.000 -0.037 0.000 1.170 124 F CB 1.156 40.026 39.000 -0.217 0.000 1.397 124 F HN 0.424 nan 8.300 nan 0.000 0.493 125 D N 1.733 122.204 120.400 0.118 0.000 2.336 125 D HA 0.088 4.729 4.640 0.000 0.000 0.249 125 D C 1.184 177.569 176.300 0.142 0.000 1.213 125 D CA 0.273 54.287 54.000 0.023 0.000 0.870 125 D CB 1.367 41.871 40.800 -0.493 0.000 1.076 125 D HN 0.570 nan 8.370 nan 0.000 0.483 126 T N 0.933 115.640 114.554 0.254 0.000 3.060 126 T HA 0.137 4.487 4.350 0.000 0.000 0.249 126 T C 0.483 175.300 174.700 0.195 0.000 1.079 126 T CA -0.324 61.874 62.100 0.163 0.000 1.013 126 T CB -0.013 68.962 68.868 0.178 0.000 0.975 126 T HN 0.249 nan 8.240 nan 0.000 0.518 127 F N 1.787 121.783 119.950 0.077 0.000 2.518 127 F HA 0.629 5.156 4.527 0.000 0.000 0.323 127 F C -0.325 175.500 175.800 0.042 0.000 1.129 127 F CA -1.187 56.853 58.000 0.067 0.000 0.920 127 F CB 2.167 41.219 39.000 0.087 0.000 1.160 127 F HN -0.073 nan 8.300 nan 0.000 0.440 128 S N 4.926 120.189 115.700 -0.729 0.000 2.416 128 S HA 0.249 4.719 4.470 0.000 0.000 0.302 128 S C -0.506 173.577 174.600 -0.861 0.000 1.120 128 S CA -0.487 57.364 58.200 -0.582 0.000 1.067 128 S CB -0.708 62.255 63.200 -0.395 0.000 1.057 128 S HN 0.666 nan 8.310 nan 0.000 0.518 129 N N 3.330 121.651 118.700 -0.632 0.000 2.415 129 N HA 0.098 4.838 4.740 0.000 0.000 0.250 129 N C 1.516 176.602 175.510 -0.707 0.000 1.127 129 N CA -0.012 52.597 53.050 -0.734 0.000 0.945 129 N CB 1.117 38.801 38.487 -1.338 0.000 1.196 129 N HN 0.708 nan 8.380 nan 0.000 0.499 130 T N -1.069 113.209 114.554 -0.460 0.000 2.792 130 T HA -0.276 4.074 4.350 0.000 0.000 0.268 130 T C 0.946 175.498 174.700 -0.247 0.000 1.059 130 T CA 1.546 63.464 62.100 -0.303 0.000 1.136 130 T CB -0.201 68.546 68.868 -0.201 0.000 0.846 130 T HN 0.340 nan 8.240 nan 0.000 0.489 131 D N 0.204 120.427 120.400 -0.295 0.000 2.312 131 D HA 0.111 4.751 4.640 0.000 0.000 0.211 131 D C 1.097 177.458 176.300 0.101 0.000 0.964 131 D CA 1.098 55.056 54.000 -0.069 0.000 0.877 131 D CB -0.031 40.808 40.800 0.065 0.000 0.924 131 D HN 0.935 nan 8.370 nan 0.000 0.515 132 W N -1.645 119.627 121.300 -0.047 0.000 1.320 132 W HA 0.372 5.032 4.660 0.000 0.000 0.188 132 W C -0.782 175.695 176.519 -0.070 0.000 0.754 132 W CA -0.407 56.908 57.345 -0.050 0.000 0.819 132 W CB 0.147 29.580 29.460 -0.045 0.000 0.850 132 W HN -0.391 nan 8.180 nan 0.000 0.474 133 D N 2.065 122.345 120.400 -0.199 0.000 2.332 133 D HA 0.435 5.075 4.640 0.000 0.000 0.252 133 D C -2.080 174.086 176.300 -0.223 0.000 1.050 133 D CA -1.356 52.537 54.000 -0.178 0.000 0.970 133 D CB 1.183 41.853 40.800 -0.217 0.000 1.141 133 D HN -0.242 nan 8.370 nan 0.000 0.485 134 P HA 0.220 nan 4.420 nan 0.000 0.277 134 P C 0.720 177.906 177.300 -0.190 0.000 1.271 134 P CA -0.312 62.635 63.100 -0.255 0.000 0.795 134 P CB 0.556 32.055 31.700 -0.335 0.000 1.101 135 T N -1.358 113.123 114.554 -0.121 0.000 2.746 135 T HA -0.048 4.302 4.350 0.000 0.000 0.267 135 T C 1.035 175.692 174.700 -0.071 0.000 1.039 135 T CA 1.579 63.620 62.100 -0.098 0.000 1.142 135 T CB -0.364 68.463 68.868 -0.068 0.000 0.866 135 T HN 0.634 nan 8.240 nan 0.000 0.444 136 S N 0.195 115.884 115.700 -0.018 0.000 2.767 136 S HA 0.578 5.048 4.470 0.000 0.000 0.300 136 S C -0.235 174.461 174.600 0.159 0.000 1.123 136 S CA -1.198 57.017 58.200 0.023 0.000 0.992 136 S CB 1.332 64.543 63.200 0.017 0.000 1.138 136 S HN 0.216 nan 8.310 nan 0.000 0.550 137 R N 1.623 122.170 120.500 0.078 0.000 2.679 137 R HA 0.296 4.636 4.340 0.000 0.000 0.268 137 R C 0.083 176.556 176.300 0.289 0.000 1.044 137 R CA 0.152 56.308 56.100 0.093 0.000 1.105 137 R CB -0.058 30.108 30.300 -0.223 0.000 0.989 137 R HN 0.888 nan 8.270 nan 0.000 0.447 138 H N -0.106 119.151 119.070 0.311 0.000 2.981 138 H HA 0.399 4.955 4.556 0.000 0.000 0.327 138 H C -0.916 174.569 175.328 0.262 0.000 1.342 138 H CA -0.964 55.257 56.048 0.289 0.000 1.123 138 H CB 0.983 30.831 29.762 0.145 0.000 1.851 138 H HN 0.358 nan 8.280 nan 0.000 0.531 139 I N 0.717 121.382 120.570 0.158 0.000 2.412 139 I HA 0.591 4.761 4.170 0.000 0.000 0.296 139 I C 0.430 176.550 176.117 0.006 0.000 0.987 139 I CA -0.425 60.791 61.300 -0.140 0.000 1.180 139 I CB 1.935 39.849 38.000 -0.143 0.000 1.340 139 I HN 0.796 nan 8.210 nan 0.000 0.455 140 G N 5.895 114.646 108.800 -0.081 0.000 2.696 140 G HA2 0.693 4.653 3.960 0.000 0.000 0.295 140 G HA3 0.693 4.653 3.960 0.000 0.000 0.295 140 G C -1.266 173.651 174.900 0.028 0.000 1.398 140 G CA -0.523 44.614 45.100 0.062 0.000 0.920 140 G HN 0.442 nan 8.290 nan 0.000 0.492 141 I N 1.726 122.340 120.570 0.072 0.000 2.330 141 I HA 0.250 4.420 4.170 0.000 0.000 0.289 141 I C -0.999 175.179 176.117 0.101 0.000 1.001 141 I CA -0.726 60.634 61.300 0.100 0.000 1.193 141 I CB 1.664 39.728 38.000 0.107 0.000 1.345 141 I HN 0.206 nan 8.210 nan 0.000 0.461 142 D N 6.760 127.241 120.400 0.134 0.000 2.303 142 D HA 0.338 4.978 4.640 0.000 0.000 0.236 142 D C -0.457 175.920 176.300 0.127 0.000 1.068 142 D CA -0.169 53.877 54.000 0.078 0.000 0.830 142 D CB 2.479 43.362 40.800 0.139 0.000 1.109 142 D HN 0.050 nan 8.370 nan 0.000 0.496 143 V N 3.815 123.753 119.914 0.039 0.000 2.305 143 V HA 0.208 4.329 4.120 0.000 0.000 0.275 143 V C 0.338 176.460 176.094 0.046 0.000 1.020 143 V CA -0.910 61.463 62.300 0.121 0.000 0.811 143 V CB 0.406 32.328 31.823 0.166 0.000 1.031 143 V HN 0.561 nan 8.190 nan 0.000 0.439 144 N N 2.173 120.906 118.700 0.055 0.000 2.721 144 N HA -0.187 4.553 4.740 0.000 0.000 0.249 144 N C -0.035 175.242 175.510 -0.388 0.000 1.072 144 N CA 1.548 54.557 53.050 -0.068 0.000 0.710 144 N CB -0.482 37.812 38.487 -0.322 0.000 0.993 144 N HN 0.898 nan 8.380 nan 0.000 0.547 145 S N -1.002 114.120 115.700 -0.963 0.000 2.608 145 S HA 0.339 4.809 4.470 0.000 0.000 0.285 145 S C 0.242 174.083 174.600 -1.264 0.000 1.108 145 S CA -0.707 56.967 58.200 -0.878 0.000 0.858 145 S CB 0.679 63.670 63.200 -0.349 0.000 1.077 145 S HN 0.017 nan 8.310 nan 0.000 0.450 146 I N 3.029 123.085 120.570 -0.857 0.000 3.111 146 I HA 0.313 4.483 4.170 0.000 0.000 0.272 146 I C 1.202 177.035 176.117 -0.474 0.000 1.268 146 I CA 1.340 62.278 61.300 -0.604 0.000 1.467 146 I CB -0.831 36.777 38.000 -0.652 0.000 1.087 146 I HN 0.746 nan 8.210 nan 0.000 0.467 147 K N 1.097 121.241 120.400 -0.426 0.000 2.250 147 K HA 0.526 4.847 4.320 0.000 0.000 0.285 147 K C 0.442 177.001 176.600 -0.069 0.000 1.097 147 K CA -0.103 56.099 56.287 -0.143 0.000 0.913 147 K CB -0.945 nan 32.500 nan 0.000 1.179 147 K HN 0.371 nan 8.250 nan 0.000 0.462 148 S N 1.477 117.190 115.700 0.021 0.000 2.558 148 S HA 0.060 4.530 4.470 0.000 0.000 0.288 148 S C 1.492 176.108 174.600 0.027 0.000 1.318 148 S CA 0.101 58.323 58.200 0.037 0.000 1.056 148 S CB 0.112 63.372 63.200 0.100 0.000 0.853 148 S HN 0.753 nan 8.310 nan 0.000 0.505 149 I N -1.489 119.099 120.570 0.030 0.000 3.428 149 I HA 0.359 4.529 4.170 0.000 0.000 0.286 149 I C 0.612 176.748 176.117 0.032 0.000 1.287 149 I CA 0.359 61.675 61.300 0.026 0.000 1.396 149 I CB -0.012 38.007 38.000 0.031 0.000 1.062 149 I HN 0.356 nan 8.210 nan 0.000 0.471 150 R N 1.289 121.815 120.500 0.044 0.000 2.633 150 R HA 0.420 4.760 4.340 0.000 0.000 0.256 150 R C -1.039 175.298 176.300 0.062 0.000 1.131 150 R CA 0.186 56.313 56.100 0.046 0.000 0.994 150 R CB 1.138 31.467 30.300 0.048 0.000 1.261 150 R HN 0.362 nan 8.270 nan 0.000 0.446 151 T N 0.277 114.867 114.554 0.060 0.000 2.865 151 T HA 0.956 5.306 4.350 0.000 0.000 0.294 151 T C -1.038 173.721 174.700 0.099 0.000 1.119 151 T CA -0.420 61.736 62.100 0.094 0.000 1.007 151 T CB 1.995 70.903 68.868 0.067 0.000 1.225 151 T HN 0.794 nan 8.240 nan 0.000 0.515 152 A N 0.804 123.713 122.820 0.148 0.000 2.520 152 A HA 0.731 5.051 4.320 0.000 0.000 0.298 152 A C -0.133 177.583 177.584 0.219 0.000 1.051 152 A CA -0.845 51.289 52.037 0.162 0.000 0.690 152 A CB 1.531 20.630 19.000 0.165 0.000 1.281 152 A HN 0.858 nan 8.150 nan 0.000 0.402 153 S N 0.893 116.719 115.700 0.209 0.000 2.560 153 S HA 0.340 4.810 4.470 0.000 0.000 0.284 153 S C -0.738 173.984 174.600 0.204 0.000 1.327 153 S CA 0.536 58.863 58.200 0.212 0.000 1.055 153 S CB 0.125 63.429 63.200 0.173 0.000 0.868 153 S HN 0.859 nan 8.310 nan 0.000 0.506 154 W N 2.455 123.668 121.300 -0.146 0.000 2.781 154 W HA 0.614 5.274 4.660 0.000 0.000 0.333 154 W C -0.331 175.970 176.519 -0.364 0.000 1.047 154 W CA -1.489 55.535 57.345 -0.534 0.000 1.236 154 W CB 0.725 30.004 29.460 -0.302 0.000 1.394 154 W HN 0.631 nan 8.180 nan 0.000 0.466 155 G N 6.227 114.719 108.800 -0.513 0.000 2.475 155 G HA2 0.391 4.351 3.960 0.000 0.000 0.322 155 G HA3 0.391 4.351 3.960 0.000 0.000 0.322 155 G C -1.310 173.357 174.900 -0.388 0.000 1.044 155 G CA -0.794 44.143 45.100 -0.271 0.000 1.047 155 G HN 0.643 nan 8.290 nan 0.000 0.436 156 L N 3.464 124.211 121.223 -0.794 0.000 2.500 156 L HA 0.487 4.827 4.340 0.000 0.000 0.272 156 L C 0.780 177.474 176.870 -0.294 0.000 1.149 156 L CA -0.319 54.141 54.840 -0.633 0.000 0.897 156 L CB 0.405 41.986 42.059 -0.798 0.000 1.178 156 L HN 0.470 nan 8.230 nan 0.000 0.473 157 A N 4.801 127.374 122.820 -0.411 0.000 2.798 157 A HA 0.253 4.573 4.320 0.000 0.000 0.316 157 A C 0.295 177.736 177.584 -0.238 0.000 1.506 157 A CA -0.571 51.200 52.037 -0.443 0.000 1.162 157 A CB -0.887 17.629 19.000 -0.807 0.000 1.138 157 A HN 0.831 nan 8.150 nan 0.000 0.532 158 N N 1.875 120.507 118.700 -0.115 0.000 2.301 158 N HA 0.195 4.935 4.740 0.000 0.000 0.267 158 N C 1.407 176.983 175.510 0.111 0.000 1.304 158 N CA 1.951 55.000 53.050 -0.001 0.000 0.851 158 N CB 0.208 38.685 38.487 -0.015 0.000 1.070 158 N HN 1.139 nan 8.380 nan 0.000 0.483 159 G N 1.851 110.779 108.800 0.214 0.000 2.168 159 G HA2 -0.254 3.706 3.960 0.000 0.000 0.263 159 G HA3 -0.254 3.706 3.960 0.000 0.000 0.263 159 G C -0.318 174.622 174.900 0.066 0.000 0.977 159 G CA 0.280 45.500 45.100 0.200 0.000 0.659 159 G HN 0.646 nan 8.290 nan 0.000 0.533 160 Q N 0.257 120.089 119.800 0.053 0.000 2.274 160 Q HA 0.313 4.653 4.340 0.000 0.000 0.260 160 Q C 0.318 176.409 176.000 0.153 0.000 0.974 160 Q CA -0.699 55.132 55.803 0.047 0.000 0.876 160 Q CB 0.980 29.692 28.738 -0.044 0.000 1.297 160 Q HN 0.544 nan 8.270 nan 0.000 0.446 161 N N 0.413 119.202 118.700 0.148 0.000 2.407 161 N HA 0.184 4.924 4.740 0.000 0.000 0.250 161 N C -0.750 174.925 175.510 0.274 0.000 1.236 161 N CA 0.060 53.209 53.050 0.164 0.000 0.879 161 N CB 0.502 39.051 38.487 0.104 0.000 1.088 161 N HN 0.524 nan 8.380 nan 0.000 0.450 162 A N 2.352 125.257 122.820 0.141 0.000 2.304 162 A HA 0.260 4.580 4.320 0.000 0.000 0.314 162 A C -0.549 176.931 177.584 -0.174 0.000 1.187 162 A CA -0.641 51.356 52.037 -0.067 0.000 0.810 162 A CB 0.698 19.601 19.000 -0.161 0.000 1.183 162 A HN 0.660 nan 8.150 nan 0.000 0.487 163 E N 2.312 122.405 120.200 -0.178 0.000 2.081 163 E HA 0.432 4.782 4.350 0.000 0.000 0.281 163 E C -0.947 175.473 176.600 -0.299 0.000 0.986 163 E CA -0.003 56.284 56.400 -0.188 0.000 0.796 163 E CB 1.205 30.856 29.700 -0.081 0.000 1.085 163 E HN 0.636 nan 8.360 nan 0.000 0.398 164 I N 3.657 123.925 120.570 -0.503 0.000 2.460 164 I HA 0.329 4.500 4.170 0.000 0.000 0.298 164 I C -0.801 175.099 176.117 -0.361 0.000 0.989 164 I CA -1.005 59.947 61.300 -0.580 0.000 1.173 164 I CB 1.207 38.502 38.000 -1.176 0.000 1.338 164 I HN 0.295 nan 8.210 nan 0.000 0.456 165 L N 7.872 129.002 121.223 -0.155 0.000 2.406 165 L HA 0.633 4.973 4.340 0.000 0.000 0.272 165 L C -1.216 175.674 176.870 0.032 0.000 0.980 165 L CA -0.074 54.753 54.840 -0.021 0.000 0.831 165 L CB 1.362 43.426 42.059 0.008 0.000 1.253 165 L HN 0.405 nan 8.230 nan 0.000 0.406 166 I N 4.141 124.755 120.570 0.074 0.000 2.465 166 I HA 0.607 4.777 4.170 0.000 0.000 0.291 166 I C -0.424 175.714 176.117 0.037 0.000 1.014 166 I CA -0.426 60.939 61.300 0.109 0.000 1.093 166 I CB 2.299 40.426 38.000 0.212 0.000 1.267 166 I HN 0.705 nan 8.210 nan 0.000 0.431 167 T N 1.813 116.320 114.554 -0.078 0.000 2.900 167 T HA 0.554 4.904 4.350 0.000 0.000 0.295 167 T C -1.313 173.134 174.700 -0.421 0.000 1.044 167 T CA -0.816 61.126 62.100 -0.263 0.000 0.995 167 T CB 2.116 70.859 68.868 -0.209 0.000 1.072 167 T HN 0.401 nan 8.240 nan 0.000 0.473 168 Y N 2.392 122.154 120.300 -0.897 0.000 2.338 168 Y HA 0.574 5.124 4.550 0.000 0.000 0.333 168 Y C -0.817 174.751 175.900 -0.553 0.000 0.968 168 Y CA -1.282 56.300 58.100 -0.863 0.000 1.123 168 Y CB 1.634 39.180 38.460 -1.524 0.000 1.165 168 Y HN 0.819 nan 8.280 nan 0.000 0.452 169 N N 4.611 122.760 118.700 -0.918 0.000 2.527 169 N HA 0.297 5.037 4.740 0.000 0.000 0.236 169 N C 0.507 175.578 175.510 -0.732 0.000 0.999 169 N CA 0.525 53.203 53.050 -0.621 0.000 0.935 169 N CB 1.569 39.819 38.487 -0.396 0.000 1.132 169 N HN 0.906 nan 8.380 nan 0.000 0.511 170 A N 3.677 126.208 122.820 -0.481 0.000 1.978 170 A HA -0.133 4.187 4.320 0.000 0.000 0.220 170 A C 2.058 179.539 177.584 -0.172 0.000 1.170 170 A CA 1.957 53.853 52.037 -0.235 0.000 0.636 170 A CB -0.589 18.417 19.000 0.011 0.000 0.810 170 A HN 0.707 nan 8.150 nan 0.000 0.448 171 A N -0.541 122.178 122.820 -0.168 0.000 1.902 171 A HA -0.086 4.234 4.320 0.000 0.000 0.217 171 A C 2.294 179.805 177.584 -0.122 0.000 1.181 171 A CA 2.419 54.387 52.037 -0.115 0.000 0.623 171 A CB -0.971 17.968 19.000 -0.102 0.000 0.818 171 A HN 0.839 nan 8.150 nan 0.000 0.443 172 T N -5.423 109.025 114.554 -0.177 0.000 3.023 172 T HA 0.279 4.629 4.350 0.000 0.000 0.253 172 T C 0.670 175.272 174.700 -0.163 0.000 1.038 172 T CA 0.885 62.896 62.100 -0.149 0.000 0.962 172 T CB 0.029 68.810 68.868 -0.144 0.000 1.018 172 T HN 0.592 nan 8.240 nan 0.000 0.521 173 S N 0.065 115.610 115.700 -0.259 0.000 3.476 173 S HA -0.132 4.338 4.470 0.000 0.000 0.309 173 S C -0.183 174.311 174.600 -0.176 0.000 1.222 173 S CA 0.357 58.438 58.200 -0.199 0.000 0.922 173 S CB -1.915 61.289 63.200 0.006 0.000 1.023 173 S HN 0.665 nan 8.310 nan 0.000 0.591 174 L N 1.452 122.483 121.223 -0.321 0.000 2.289 174 L HA 0.716 5.056 4.340 0.000 0.000 0.285 174 L C -0.212 176.556 176.870 -0.170 0.000 1.049 174 L CA -0.141 54.597 54.840 -0.169 0.000 0.804 174 L CB 1.242 43.214 42.059 -0.145 0.000 1.195 174 L HN 0.396 nan 8.230 nan 0.000 0.428 175 L N 5.986 127.236 121.223 0.045 0.000 2.287 175 L HA 0.683 5.023 4.340 0.000 0.000 0.287 175 L C -1.275 175.623 176.870 0.046 0.000 1.022 175 L CA -0.524 54.383 54.840 0.112 0.000 0.814 175 L CB 1.479 43.691 42.059 0.256 0.000 1.217 175 L HN 0.429 nan 8.230 nan 0.000 0.420 176 V N 4.152 124.067 119.914 0.003 0.000 2.604 176 V HA 0.833 4.953 4.120 0.000 0.000 0.305 176 V C -0.207 175.915 176.094 0.045 0.000 1.043 176 V CA -0.512 61.796 62.300 0.014 0.000 0.888 176 V CB 1.606 33.415 31.823 -0.024 0.000 0.995 176 V HN 0.850 nan 8.190 nan 0.000 0.429 177 A N 3.203 126.065 122.820 0.070 0.000 2.398 177 A HA 0.909 5.229 4.320 0.000 0.000 0.301 177 A C -0.298 177.341 177.584 0.092 0.000 1.041 177 A CA -0.367 51.733 52.037 0.105 0.000 0.711 177 A CB 1.821 20.907 19.000 0.143 0.000 1.240 177 A HN 1.110 nan 8.150 nan 0.000 0.420 178 S N 1.683 117.429 115.700 0.076 0.000 2.568 178 S HA 0.854 5.325 4.470 0.000 0.000 0.293 178 S C -0.906 173.706 174.600 0.021 0.000 1.089 178 S CA -0.689 57.547 58.200 0.060 0.000 0.945 178 S CB 1.597 64.814 63.200 0.029 0.000 1.077 178 S HN 1.390 nan 8.310 nan 0.000 0.485 179 L N 1.989 123.229 121.223 0.029 0.000 2.431 179 L HA 0.845 5.185 4.340 0.000 0.000 0.266 179 L C -1.868 174.995 176.870 -0.011 0.000 0.978 179 L CA -0.702 54.083 54.840 -0.092 0.000 0.822 179 L CB 1.863 43.786 42.059 -0.227 0.000 1.310 179 L HN 0.708 nan 8.230 nan 0.000 0.409 180 V N 3.171 123.024 119.914 -0.102 0.000 2.588 180 V HA 0.379 4.499 4.120 0.000 0.000 0.304 180 V C -1.033 175.034 176.094 -0.045 0.000 1.042 180 V CA -0.473 61.812 62.300 -0.025 0.000 0.877 180 V CB 1.904 33.717 31.823 -0.017 0.000 0.996 180 V HN 0.723 nan 8.190 nan 0.000 0.425 181 H N 6.242 125.407 119.070 0.159 0.000 2.683 181 H HA 0.273 4.829 4.556 0.000 0.000 0.270 181 H C -1.557 173.830 175.328 0.097 0.000 1.201 181 H CA -1.774 54.364 56.048 0.150 0.000 1.277 181 H CB 1.694 31.592 29.762 0.228 0.000 1.400 181 H HN 0.474 nan 8.280 nan 0.000 0.504 182 P HA -0.226 nan 4.420 nan 0.000 0.216 182 P C 1.511 178.868 177.300 0.094 0.000 1.150 182 P CA 1.345 64.507 63.100 0.104 0.000 0.843 182 P CB 0.348 32.090 31.700 0.071 0.000 0.787 183 S N -0.744 115.017 115.700 0.101 0.000 2.442 183 S HA -0.115 4.355 4.470 0.000 0.000 0.236 183 S C 2.131 176.767 174.600 0.061 0.000 1.007 183 S CA 1.434 59.673 58.200 0.065 0.000 0.965 183 S CB -1.200 62.029 63.200 0.048 0.000 0.773 183 S HN 0.262 nan 8.310 nan 0.000 0.504 184 R N 0.734 121.289 120.500 0.091 0.000 2.437 184 R HA 0.446 4.786 4.340 0.000 0.000 0.257 184 R C 0.931 177.281 176.300 0.084 0.000 0.927 184 R CA 0.264 56.413 56.100 0.082 0.000 1.078 184 R CB -0.809 29.547 30.300 0.093 0.000 1.161 184 R HN 0.493 nan 8.270 nan 0.000 0.529 185 R N 0.855 121.407 120.500 0.087 0.000 3.422 185 R HA -0.129 4.212 4.340 0.000 0.000 0.267 185 R C -0.410 175.916 176.300 0.044 0.000 1.074 185 R CA 1.029 57.163 56.100 0.057 0.000 0.718 185 R CB -2.797 27.523 30.300 0.033 0.000 1.157 185 R HN 0.699 nan 8.270 nan 0.000 0.440 186 T N -2.357 112.250 114.554 0.088 0.000 2.918 186 T HA 0.748 5.098 4.350 0.000 0.000 0.286 186 T C 0.077 174.740 174.700 -0.061 0.000 1.026 186 T CA -0.263 61.845 62.100 0.012 0.000 1.031 186 T CB 2.420 71.398 68.868 0.182 0.000 1.046 186 T HN 0.236 nan 8.240 nan 0.000 0.479 187 S N 0.541 116.005 115.700 -0.394 0.000 2.550 187 S HA 0.762 5.232 4.470 0.000 0.000 0.270 187 S C -1.917 172.281 174.600 -0.671 0.000 1.145 187 S CA -1.008 57.008 58.200 -0.308 0.000 0.852 187 S CB 0.920 64.044 63.200 -0.126 0.000 1.119 187 S HN 0.793 nan 8.310 nan 0.000 0.465 188 Y N 0.193 120.528 120.300 0.058 0.000 2.615 188 Y HA 0.840 5.390 4.550 0.000 0.000 0.341 188 Y C -0.399 175.526 175.900 0.043 0.000 1.089 188 Y CA -1.207 56.938 58.100 0.075 0.000 1.049 188 Y CB 1.701 40.239 38.460 0.130 0.000 1.296 188 Y HN 0.974 nan 8.280 nan 0.000 0.470 189 I N 1.297 121.988 120.570 0.202 0.000 2.882 189 I HA 0.721 4.891 4.170 0.000 0.000 0.298 189 I C -1.899 174.282 176.117 0.106 0.000 1.462 189 I CA -0.899 60.473 61.300 0.119 0.000 1.000 189 I CB 1.934 39.974 38.000 0.067 0.000 1.340 189 I HN 0.509 nan 8.210 nan 0.000 0.462 190 V N 2.222 122.185 119.914 0.081 0.000 3.114 190 V HA 0.940 5.060 4.120 0.000 0.000 0.308 190 V C -0.728 175.399 176.094 0.055 0.000 1.168 190 V CA -0.511 61.831 62.300 0.070 0.000 1.015 190 V CB 1.416 33.280 31.823 0.069 0.000 1.050 190 V HN 0.855 nan 8.190 nan 0.000 0.433 191 S N 0.477 116.206 115.700 0.048 0.000 2.550 191 S HA 0.932 5.402 4.470 0.000 0.000 0.270 191 S C -1.088 173.536 174.600 0.040 0.000 1.145 191 S CA -0.582 57.640 58.200 0.037 0.000 0.852 191 S CB 2.474 65.683 63.200 0.016 0.000 1.119 191 S HN 1.440 nan 8.310 nan 0.000 0.465 192 E N 0.284 120.511 120.200 0.045 0.000 2.389 192 E HA 0.365 4.716 4.350 0.000 0.000 0.281 192 E C -1.638 174.998 176.600 0.060 0.000 1.072 192 E CA -0.440 55.989 56.400 0.048 0.000 0.845 192 E CB 1.502 31.238 29.700 0.059 0.000 1.239 192 E HN 0.712 nan 8.360 nan 0.000 0.434 193 R N 1.772 122.303 120.500 0.050 0.000 2.390 193 R HA 0.605 4.945 4.340 0.000 0.000 0.291 193 R C -1.026 175.338 176.300 0.107 0.000 1.070 193 R CA -0.373 55.766 56.100 0.065 0.000 1.014 193 R CB 0.706 31.026 30.300 0.033 0.000 1.007 193 R HN 0.293 nan 8.270 nan 0.000 0.466 194 V N 3.971 123.994 119.914 0.183 0.000 2.525 194 V HA 0.076 4.196 4.120 0.000 0.000 0.299 194 V C -0.667 175.543 176.094 0.194 0.000 1.034 194 V CA -0.825 61.586 62.300 0.184 0.000 0.863 194 V CB 1.675 33.621 31.823 0.206 0.000 0.999 194 V HN 0.741 nan 8.190 nan 0.000 0.423 195 D N 3.807 124.276 120.400 0.115 0.000 2.508 195 D HA 0.147 4.787 4.640 0.000 0.000 0.224 195 D C 1.004 177.336 176.300 0.053 0.000 1.171 195 D CA -0.112 53.938 54.000 0.083 0.000 1.006 195 D CB 0.570 41.394 40.800 0.039 0.000 1.073 195 D HN 0.427 nan 8.370 nan 0.000 0.513 196 I N 2.210 122.816 120.570 0.060 0.000 2.145 196 I HA -0.315 3.855 4.170 0.000 0.000 0.244 196 I C 2.442 178.508 176.117 -0.084 0.000 1.075 196 I CA 1.931 63.223 61.300 -0.014 0.000 1.332 196 I CB -0.392 37.543 38.000 -0.108 0.000 1.033 196 I HN 0.524 nan 8.210 nan 0.000 0.410 197 T N -2.106 112.282 114.554 -0.277 0.000 2.977 197 T HA -0.187 4.163 4.350 0.000 0.000 0.271 197 T C 1.756 176.258 174.700 -0.330 0.000 1.105 197 T CA 1.545 63.201 62.100 -0.740 0.000 1.116 197 T CB -0.655 67.754 68.868 -0.765 0.000 0.878 197 T HN 0.504 nan 8.240 nan 0.000 0.509 198 N N 0.430 119.059 118.700 -0.117 0.000 2.356 198 N HA -0.024 4.716 4.740 0.000 0.000 0.178 198 N C 1.165 176.711 175.510 0.060 0.000 1.075 198 N CA 0.358 53.399 53.050 -0.015 0.000 0.889 198 N CB 0.362 38.852 38.487 0.005 0.000 0.999 198 N HN 0.419 nan 8.380 nan 0.000 0.464 199 E N 0.089 120.333 120.200 0.072 0.000 2.431 199 E HA 0.252 4.602 4.350 0.000 0.000 0.200 199 E C 0.237 176.896 176.600 0.098 0.000 0.995 199 E CA 0.097 56.563 56.400 0.109 0.000 0.915 199 E CB 1.330 31.109 29.700 0.131 0.000 0.930 199 E HN 0.336 nan 8.360 nan 0.000 0.496 200 L N 1.321 122.619 121.223 0.125 0.000 2.359 200 L HA 0.443 4.783 4.340 0.000 0.000 0.256 200 L C -2.469 174.539 176.870 0.230 0.000 1.026 200 L CA -2.297 52.629 54.840 0.143 0.000 0.828 200 L CB 2.549 44.688 42.059 0.133 0.000 1.406 200 L HN -0.205 nan 8.230 nan 0.000 0.413 201 P HA 0.098 nan 4.420 nan 0.000 0.276 201 P C 0.002 177.249 177.300 -0.089 0.000 1.261 201 P CA -0.314 62.842 63.100 0.093 0.000 0.800 201 P CB 1.147 32.864 31.700 0.029 0.000 1.066 202 E N -0.218 119.797 120.200 -0.308 0.000 2.085 202 E HA -0.167 4.183 4.350 0.000 0.000 0.194 202 E C -0.193 176.017 176.600 -0.650 0.000 0.994 202 E CA 1.318 57.202 56.400 -0.860 0.000 0.801 202 E CB -0.134 29.287 29.700 -0.464 0.000 0.743 202 E HN 0.418 nan 8.360 nan 0.000 0.453 203 Y N -0.507 119.645 120.300 -0.247 0.000 2.393 203 Y HA 0.389 4.939 4.550 0.000 0.000 0.341 203 Y C -0.092 175.718 175.900 -0.149 0.000 0.988 203 Y CA -1.024 56.974 58.100 -0.171 0.000 1.078 203 Y CB 1.937 40.319 38.460 -0.130 0.000 1.203 203 Y HN -0.158 nan 8.280 nan 0.000 0.453 204 V N -1.427 118.478 119.914 -0.014 0.000 3.160 204 V HA 0.757 4.877 4.120 0.000 0.000 0.310 204 V C -0.620 175.410 176.094 -0.106 0.000 1.181 204 V CA -1.001 61.245 62.300 -0.090 0.000 1.047 204 V CB 1.992 33.734 31.823 -0.136 0.000 1.068 204 V HN 0.609 nan 8.190 nan 0.000 0.441 205 S N 2.111 117.696 115.700 -0.192 0.000 2.451 205 S HA 0.776 5.246 4.470 0.000 0.000 0.301 205 S C -0.247 174.273 174.600 -0.133 0.000 1.116 205 S CA -0.542 57.549 58.200 -0.180 0.000 1.093 205 S CB 0.985 63.932 63.200 -0.421 0.000 1.017 205 S HN 0.958 nan 8.310 nan 0.000 0.482 206 I N 0.213 120.807 120.570 0.039 0.000 2.525 206 I HA 1.028 5.198 4.170 0.000 0.000 0.301 206 I C 0.397 176.695 176.117 0.302 0.000 0.992 206 I CA -0.538 60.756 61.300 -0.010 0.000 1.162 206 I CB 1.519 39.443 38.000 -0.126 0.000 1.332 206 I HN 0.731 nan 8.210 nan 0.000 0.458 207 G N 3.870 112.547 108.800 -0.206 0.000 2.356 207 G HA2 0.430 4.390 3.960 0.000 0.000 0.281 207 G HA3 0.430 4.390 3.960 0.000 0.000 0.281 207 G C -1.859 172.336 174.900 -1.174 0.000 1.246 207 G CA -0.818 43.902 45.100 -0.633 0.000 0.889 207 G HN 0.563 nan 8.290 nan 0.000 0.486 208 F N 0.040 119.537 119.950 -0.753 0.000 2.561 208 F HA 0.850 5.377 4.527 0.000 0.000 0.321 208 F C 0.493 175.969 175.800 -0.541 0.000 1.065 208 F CA -0.842 56.809 58.000 -0.582 0.000 0.934 208 F CB 2.661 41.295 39.000 -0.611 0.000 1.215 208 F HN 0.500 nan 8.300 nan 0.000 0.471 209 S N 0.952 116.574 115.700 -0.131 0.000 2.548 209 S HA 0.904 5.375 4.470 0.000 0.000 0.276 209 S C -1.426 173.110 174.600 -0.106 0.000 1.129 209 S CA -0.314 57.802 58.200 -0.140 0.000 0.931 209 S CB 1.300 64.438 63.200 -0.102 0.000 1.068 209 S HN 1.038 nan 8.310 nan 0.000 0.480 210 A N 2.399 125.125 122.820 -0.158 0.000 2.572 210 A HA 0.933 5.253 4.320 0.000 0.000 0.295 210 A C -0.453 176.990 177.584 -0.235 0.000 1.072 210 A CA -0.532 51.329 52.037 -0.293 0.000 0.691 210 A CB 1.599 20.305 19.000 -0.490 0.000 1.291 210 A HN 1.206 nan 8.150 nan 0.000 0.404 211 T N -1.498 112.899 114.554 -0.261 0.000 2.843 211 T HA 0.845 5.195 4.350 0.000 0.000 0.302 211 T C -0.252 174.463 174.700 0.024 0.000 1.232 211 T CA -0.042 62.016 62.100 -0.070 0.000 1.009 211 T CB 1.408 70.283 68.868 0.012 0.000 1.254 211 T HN 1.603 nan 8.240 nan 0.000 0.504 212 T N -1.141 113.460 114.554 0.077 0.000 2.942 212 T HA 0.796 5.146 4.350 0.000 0.000 0.289 212 T C 0.831 175.551 174.700 0.034 0.000 1.044 212 T CA -0.518 61.646 62.100 0.107 0.000 1.023 212 T CB 1.242 70.170 68.868 0.100 0.000 1.123 212 T HN 1.092 nan 8.240 nan 0.000 0.512 213 G N -0.303 108.496 108.800 -0.003 0.000 2.683 213 G HA2 0.442 4.402 3.960 0.000 0.000 0.260 213 G HA3 0.442 4.402 3.960 0.000 0.000 0.260 213 G C 0.466 175.338 174.900 -0.047 0.000 1.238 213 G CA -0.844 44.202 45.100 -0.090 0.000 0.934 213 G HN 0.792 nan 8.290 nan 0.000 0.534 214 L N -0.256 120.915 121.223 -0.088 0.000 2.556 214 L HA 0.170 4.510 4.340 0.000 0.000 0.226 214 L C 2.187 179.033 176.870 -0.039 0.000 1.089 214 L CA 0.070 54.883 54.840 -0.045 0.000 0.864 214 L CB -0.029 42.007 42.059 -0.038 0.000 1.067 214 L HN 0.521 nan 8.230 nan 0.000 0.477 215 S N -0.156 115.502 115.700 -0.069 0.000 2.229 215 S HA 0.011 4.481 4.470 0.000 0.000 0.221 215 S C 1.376 176.019 174.600 0.071 0.000 1.316 215 S CA 0.324 58.513 58.200 -0.018 0.000 1.002 215 S CB 0.536 63.678 63.200 -0.097 0.000 0.854 215 S HN 0.174 nan 8.310 nan 0.000 0.451 216 E N -0.206 120.082 120.200 0.146 0.000 2.083 216 E HA 0.183 4.533 4.350 0.000 0.000 0.193 216 E C 1.722 178.362 176.600 0.066 0.000 0.950 216 E CA 0.848 57.303 56.400 0.092 0.000 0.849 216 E CB -0.932 28.810 29.700 0.070 0.000 0.827 216 E HN 0.691 nan 8.360 nan 0.000 0.465 217 G N -0.208 108.621 108.800 0.048 0.000 3.088 217 G HA2 -0.033 3.927 3.960 0.000 0.000 0.217 217 G HA3 -0.033 3.927 3.960 0.000 0.000 0.217 217 G C -0.176 174.591 174.900 -0.223 0.000 1.159 217 G CA -0.279 44.753 45.100 -0.114 0.000 0.760 217 G HN 0.060 nan 8.290 nan 0.000 0.550 218 Y N 1.825 122.077 120.300 -0.080 0.000 2.530 218 Y HA 0.462 5.012 4.550 0.000 0.000 0.340 218 Y C 0.910 176.752 175.900 -0.097 0.000 1.247 218 Y CA 0.125 58.159 58.100 -0.110 0.000 1.727 218 Y CB 0.081 38.418 38.460 -0.204 0.000 1.613 218 Y HN 0.006 nan 8.280 nan 0.000 0.464 219 T N 1.803 116.329 114.554 -0.046 0.000 2.769 219 T HA 0.636 4.986 4.350 0.000 0.000 0.306 219 T C -1.591 173.046 174.700 -0.106 0.000 1.400 219 T CA -0.718 61.365 62.100 -0.029 0.000 1.007 219 T CB 1.713 70.566 68.868 -0.025 0.000 1.392 219 T HN 0.623 nan 8.240 nan 0.000 0.500 220 E N -0.220 119.909 120.200 -0.119 0.000 2.417 220 E HA 0.444 4.795 4.350 0.000 0.000 0.280 220 E C -1.236 175.174 176.600 -0.317 0.000 1.112 220 E CA -1.072 55.178 56.400 -0.250 0.000 0.863 220 E CB 0.565 30.098 29.700 -0.280 0.000 1.346 220 E HN 0.731 nan 8.360 nan 0.000 0.443 221 T N -1.077 113.314 114.554 -0.272 0.000 2.874 221 T HA 0.402 4.752 4.350 0.000 0.000 0.281 221 T C -0.208 174.205 174.700 -0.477 0.000 0.994 221 T CA -0.519 61.455 62.100 -0.211 0.000 1.015 221 T CB 0.664 69.527 68.868 -0.009 0.000 1.028 221 T HN 0.513 nan 8.240 nan 0.000 0.523 222 H N 1.338 120.410 119.070 0.003 0.000 2.651 222 H HA 0.316 4.872 4.556 0.000 0.000 0.252 222 H C -1.121 174.143 175.328 -0.106 0.000 1.365 222 H CA -0.653 55.381 56.048 -0.024 0.000 1.539 222 H CB 0.474 30.219 29.762 -0.028 0.000 1.621 222 H HN 0.658 nan 8.280 nan 0.000 0.526 223 D N 1.965 122.345 120.400 -0.033 0.000 2.192 223 D HA 0.288 4.928 4.640 0.000 0.000 0.246 223 D C 0.264 176.453 176.300 -0.185 0.000 1.042 223 D CA -0.594 53.330 54.000 -0.125 0.000 0.847 223 D CB 3.329 44.080 40.800 -0.082 0.000 1.186 223 D HN 0.081 nan 8.370 nan 0.000 0.461 224 V N 2.952 122.653 119.914 -0.355 0.000 2.417 224 V HA 0.201 4.321 4.120 0.000 0.000 0.291 224 V C 1.258 177.228 176.094 -0.207 0.000 1.024 224 V CA -0.515 61.550 62.300 -0.392 0.000 0.861 224 V CB 1.668 32.948 31.823 -0.904 0.000 0.985 224 V HN 0.458 nan 8.190 nan 0.000 0.436 225 L N 2.970 124.236 121.223 0.071 0.000 2.408 225 L HA 0.283 4.623 4.340 0.000 0.000 0.215 225 L C 0.810 177.989 176.870 0.515 0.000 1.081 225 L CA 0.463 55.449 54.840 0.243 0.000 0.840 225 L CB 0.286 42.438 42.059 0.155 0.000 1.002 225 L HN 0.800 nan 8.230 nan 0.000 0.468 226 S N -2.194 113.832 115.700 0.543 0.000 2.565 226 S HA 0.558 5.029 4.470 0.000 0.000 0.269 226 S C -2.109 172.955 174.600 0.774 0.000 1.153 226 S CA -0.700 57.832 58.200 0.554 0.000 0.835 226 S CB 2.484 65.882 63.200 0.328 0.000 1.122 226 S HN 0.166 nan 8.310 nan 0.000 0.462 227 W N 1.255 122.875 121.300 0.533 0.000 3.615 227 W HA 0.717 5.377 4.660 0.000 0.000 0.319 227 W C -1.700 175.165 176.519 0.577 0.000 1.172 227 W CA -0.312 57.439 57.345 0.677 0.000 1.240 227 W CB 1.539 31.561 29.460 0.937 0.000 1.313 227 W HN 0.857 nan 8.180 nan 0.000 0.487 228 S N 4.749 120.718 115.700 0.448 0.000 2.568 228 S HA 0.849 5.319 4.470 0.000 0.000 0.293 228 S C -1.858 172.661 174.600 -0.134 0.000 1.089 228 S CA -0.496 57.721 58.200 0.029 0.000 0.945 228 S CB 1.996 65.241 63.200 0.076 0.000 1.077 228 S HN 0.346 nan 8.310 nan 0.000 0.485 229 F N 1.123 120.614 119.950 -0.765 0.000 2.628 229 F HA 0.702 5.229 4.527 0.000 0.000 0.309 229 F C -1.405 174.069 175.800 -0.542 0.000 1.108 229 F CA -0.289 57.275 58.000 -0.727 0.000 0.971 229 F CB 1.116 39.350 39.000 -1.277 0.000 1.279 229 F HN 0.717 nan 8.300 nan 0.000 0.441 230 A N 3.403 125.513 122.820 -1.184 0.000 2.488 230 A HA 0.761 5.081 4.320 0.000 0.000 0.298 230 A C -1.537 175.548 177.584 -0.832 0.000 1.044 230 A CA -0.488 51.109 52.037 -0.732 0.000 0.693 230 A CB 1.847 20.570 19.000 -0.461 0.000 1.272 230 A HN 0.832 nan 8.150 nan 0.000 0.402 231 S N 0.689 116.175 115.700 -0.357 0.000 2.549 231 S HA 0.749 5.219 4.470 0.000 0.000 0.280 231 S C -1.113 173.487 174.600 0.000 0.000 1.109 231 S CA -0.557 57.590 58.200 -0.090 0.000 0.905 231 S CB 1.386 64.683 63.200 0.161 0.000 1.081 231 S HN 0.756 nan 8.310 nan 0.000 0.477 232 K N 3.535 123.965 120.400 0.051 0.000 2.613 232 K HA 0.499 4.819 4.320 0.000 0.000 0.248 232 K C -2.019 174.626 176.600 0.074 0.000 0.959 232 K CA -0.639 55.671 56.287 0.039 0.000 0.855 232 K CB 1.171 33.671 32.500 -0.001 0.000 1.143 232 K HN 0.504 nan 8.250 nan 0.000 0.437 233 L N 6.616 127.880 121.223 0.068 0.000 2.294 233 L HA 0.514 4.854 4.340 0.000 0.000 0.283 233 L C -2.543 174.358 176.870 0.052 0.000 1.015 233 L CA -1.894 52.989 54.840 0.072 0.000 0.831 233 L CB 1.161 43.256 42.059 0.060 0.000 1.217 233 L HN 0.502 nan 8.230 nan 0.000 0.420 234 P HA 0.135 nan 4.420 nan 0.000 0.271 234 P C -0.499 176.823 177.300 0.037 0.000 1.233 234 P CA -0.040 63.083 63.100 0.037 0.000 0.789 234 P CB 0.677 32.398 31.700 0.035 0.000 0.951 235 D N -0.784 119.634 120.400 0.030 0.000 2.333 235 D HA 0.022 4.662 4.640 0.000 0.000 0.208 235 D C 0.128 176.446 176.300 0.030 0.000 0.984 235 D CA 1.184 55.201 54.000 0.030 0.000 0.873 235 D CB 0.115 40.929 40.800 0.024 0.000 0.935 235 D HN 0.398 nan 8.370 nan 0.000 0.521 236 D N -0.608 119.809 120.400 0.029 0.000 2.553 236 D HA 0.453 5.093 4.640 0.000 0.000 0.249 236 D C 0.557 176.876 176.300 0.032 0.000 1.062 236 D CA -0.571 53.446 54.000 0.027 0.000 1.085 236 D CB 0.538 41.350 40.800 0.020 0.000 1.350 236 D HN -0.006 nan 8.370 nan 0.000 0.575 241 P HA 0.629 nan 4.420 nan 0.000 0.272 241 P C 0.107 177.354 177.300 -0.089 0.000 1.243 241 P CA 0.542 63.581 63.100 -0.103 0.000 0.803 241 P CB 0.478 nan 31.700 nan 0.000 0.974 242 L N 0.171 121.324 121.223 -0.117 0.000 2.399 242 L HA 0.416 4.756 4.340 0.000 0.000 0.265 242 L C 0.390 177.206 176.870 -0.089 0.000 1.089 242 L CA -0.092 54.680 54.840 -0.114 0.000 0.802 242 L CB 1.806 43.755 42.059 -0.184 0.000 1.180 242 L HN 0.430 nan 8.230 nan 0.000 0.454 243 D N 2.980 123.345 120.400 -0.059 0.000 2.494 243 D HA 0.078 4.718 4.640 0.000 0.000 0.217 243 D C 1.265 177.567 176.300 0.003 0.000 1.153 243 D CA -0.158 53.826 54.000 -0.026 0.000 0.954 243 D CB 0.318 41.114 40.800 -0.008 0.000 1.034 243 D HN 0.385 nan 8.370 nan 0.000 0.518 244 I N 2.299 122.862 120.570 -0.012 0.000 2.423 244 I HA -0.249 3.921 4.170 0.000 0.000 0.254 244 I C 2.154 178.332 176.117 0.101 0.000 1.151 244 I CA 0.625 61.954 61.300 0.047 0.000 1.421 244 I CB -1.216 36.785 38.000 0.002 0.000 1.079 244 I HN 0.332 nan 8.210 nan 0.000 0.431 245 A N 0.280 123.127 122.820 0.045 0.000 1.828 245 A HA -0.246 4.074 4.320 0.000 0.000 0.215 245 A C 2.625 180.228 177.584 0.031 0.000 1.203 245 A CA 2.304 54.359 52.037 0.029 0.000 0.614 245 A CB -1.191 17.814 19.000 0.008 0.000 0.844 245 A HN 0.371 nan 8.150 nan 0.000 0.445 246 S N -1.934 113.784 115.700 0.031 0.000 2.374 246 S HA -0.232 4.238 4.470 0.000 0.000 0.227 246 S C 1.858 176.475 174.600 0.028 0.000 1.037 246 S CA 1.937 60.148 58.200 0.019 0.000 1.024 246 S CB -0.634 62.577 63.200 0.018 0.000 0.861 246 S HN 0.634 nan 8.310 nan 0.000 0.456 247 Y N 2.060 122.328 120.300 -0.054 0.000 2.053 247 Y HA -0.193 4.357 4.550 0.000 0.000 0.277 247 Y C 1.923 177.790 175.900 -0.054 0.000 1.159 247 Y CA 2.071 60.131 58.100 -0.067 0.000 1.125 247 Y CB -0.841 37.568 38.460 -0.084 0.000 0.969 247 Y HN 0.261 nan 8.280 nan 0.000 0.492 248 L N -0.797 120.294 121.223 -0.220 0.000 2.043 248 L HA -0.261 4.079 4.340 0.000 0.000 0.212 248 L C 2.354 179.087 176.870 -0.227 0.000 1.075 248 L CA 1.444 56.107 54.840 -0.295 0.000 0.752 248 L CB -0.793 41.230 42.059 -0.061 0.000 0.891 248 L HN 0.199 nan 8.230 nan 0.000 0.432 249 V N -0.191 119.643 119.914 -0.133 0.000 2.548 249 V HA -0.203 3.917 4.120 0.000 0.000 0.249 249 V C 2.980 179.009 176.094 -0.109 0.000 1.055 249 V CA 2.131 64.373 62.300 -0.096 0.000 1.065 249 V CB -0.910 30.881 31.823 -0.053 0.000 0.681 249 V HN 0.545 nan 8.190 nan 0.000 0.462 250 R N -0.138 120.283 120.500 -0.132 0.000 2.254 250 R HA 0.113 4.453 4.340 0.000 0.000 0.195 250 R C 1.597 177.802 176.300 -0.158 0.000 0.957 250 R CA 1.090 57.122 56.100 -0.114 0.000 1.024 250 R CB -0.636 29.619 30.300 -0.075 0.000 0.952 250 R HN 0.653 nan 8.270 nan 0.000 0.484 251 N N -1.200 117.333 118.700 -0.279 0.000 2.557 251 N HA 0.023 4.763 4.740 0.000 0.000 0.217 251 N C 1.580 176.941 175.510 -0.248 0.000 1.062 251 N CA 1.425 54.295 53.050 -0.299 0.000 0.863 251 N CB 0.758 38.974 38.487 -0.452 0.000 1.390 251 N HN 0.236 nan 8.380 nan 0.000 0.445 252 V N 0.875 120.606 119.914 -0.305 0.000 2.721 252 V HA 0.312 4.432 4.120 0.000 0.000 0.236 252 V C 1.073 177.114 176.094 -0.089 0.000 1.116 252 V CA 0.128 62.335 62.300 -0.156 0.000 1.148 252 V CB -0.221 31.512 31.823 -0.151 0.000 0.886 252 V HN -0.021 nan 8.190 nan 0.000 0.490 253 L N 0.000 121.162 121.223 -0.102 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 253 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502