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 1xf3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELQMTQSPAS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLAEGVPS RFSGSGSGTQ FSLKINSLQP EDFGSYYcQH HYGTPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.577 176.600 -0.038 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 2 L N 2.473 123.662 121.223 -0.057 0.000 2.369 2 L HA 0.442 4.782 4.340 0.000 0.000 0.279 2 L C -0.219 176.616 176.870 -0.057 0.000 1.108 2 L CA 0.306 55.092 54.840 -0.091 0.000 0.852 2 L CB 1.250 43.209 42.059 -0.166 0.000 1.169 2 L HN 0.452 nan 8.230 nan 0.000 0.452 3 Q N 4.577 124.351 119.800 -0.044 0.000 2.274 3 Q HA 0.475 4.815 4.340 0.000 0.000 0.260 3 Q C -1.010 174.983 176.000 -0.011 0.000 0.974 3 Q CA -0.835 54.960 55.803 -0.014 0.000 0.876 3 Q CB 2.482 31.220 28.738 -0.001 0.000 1.297 3 Q HN 0.529 nan 8.270 nan 0.000 0.446 4 M N 2.339 121.947 119.600 0.013 0.000 2.134 4 M HA 0.310 4.790 4.480 0.000 0.000 0.310 4 M C -0.950 175.385 176.300 0.058 0.000 0.966 4 M CA -0.430 54.885 55.300 0.026 0.000 0.922 4 M CB 1.398 34.010 32.600 0.019 0.000 1.537 4 M HN 0.386 nan 8.290 nan 0.000 0.424 5 T N 3.078 117.671 114.554 0.066 0.000 2.770 5 T HA 0.394 4.744 4.350 0.000 0.000 0.297 5 T C -0.090 174.676 174.700 0.111 0.000 0.997 5 T CA -0.371 61.777 62.100 0.081 0.000 0.949 5 T CB 1.132 70.040 68.868 0.067 0.000 0.941 5 T HN 0.540 nan 8.240 nan 0.000 0.457 6 Q N 2.632 122.509 119.800 0.128 0.000 2.271 6 Q HA 0.611 4.951 4.340 0.000 0.000 0.258 6 Q C -0.705 175.383 176.000 0.146 0.000 0.936 6 Q CA -0.555 55.351 55.803 0.172 0.000 0.909 6 Q CB 0.817 29.676 28.738 0.202 0.000 1.253 6 Q HN 0.802 nan 8.270 nan 0.000 0.440 7 S N 3.201 118.995 115.700 0.155 0.000 2.556 7 S HA 0.716 5.186 4.470 0.000 0.000 0.271 7 S C -2.848 171.811 174.600 0.099 0.000 1.135 7 S CA -1.365 56.900 58.200 0.109 0.000 0.858 7 S CB 1.891 65.140 63.200 0.082 0.000 1.114 7 S HN 0.492 nan 8.310 nan 0.000 0.468 8 P HA 0.396 nan 4.420 nan 0.000 0.276 8 P C 0.698 178.034 177.300 0.059 0.000 1.252 8 P CA -0.472 62.660 63.100 0.054 0.000 0.802 8 P CB 0.795 32.517 31.700 0.036 0.000 1.035 9 A N 1.614 124.461 122.820 0.046 0.000 1.898 9 A HA -0.006 4.314 4.320 0.000 0.000 0.216 9 A C 1.065 178.669 177.584 0.034 0.000 1.181 9 A CA 1.702 53.762 52.037 0.039 0.000 0.620 9 A CB -0.975 18.039 19.000 0.023 0.000 0.819 9 A HN 0.732 nan 8.150 nan 0.000 0.442 10 S N -2.219 113.499 115.700 0.031 0.000 2.595 10 S HA 0.714 5.184 4.470 0.000 0.000 0.281 10 S C -1.225 173.405 174.600 0.050 0.000 1.117 10 S CA -0.729 57.496 58.200 0.042 0.000 0.873 10 S CB 1.820 65.033 63.200 0.022 0.000 1.108 10 S HN 0.769 nan 8.310 nan 0.000 0.477 11 L N 1.196 122.466 121.223 0.078 0.000 2.505 11 L HA 0.710 5.050 4.340 0.000 0.000 0.266 11 L C -1.138 175.812 176.870 0.135 0.000 0.954 11 L CA -0.105 54.784 54.840 0.081 0.000 0.852 11 L CB 2.038 44.131 42.059 0.057 0.000 1.282 11 L HN 0.881 nan 8.230 nan 0.000 0.403 12 S N 3.194 118.973 115.700 0.132 0.000 2.489 12 S HA 1.021 5.492 4.470 0.000 0.000 0.291 12 S C -0.421 174.281 174.600 0.169 0.000 1.151 12 S CA -0.085 58.224 58.200 0.182 0.000 1.082 12 S CB 1.598 64.908 63.200 0.183 0.000 1.019 12 S HN 1.034 nan 8.310 nan 0.000 0.492 13 A N 1.880 124.835 122.820 0.226 0.000 2.601 13 A HA 0.795 5.115 4.320 0.000 0.000 0.291 13 A C -0.744 176.990 177.584 0.251 0.000 1.075 13 A CA -0.764 51.396 52.037 0.206 0.000 0.671 13 A CB 1.048 20.152 19.000 0.173 0.000 1.277 13 A HN 0.602 nan 8.150 nan 0.000 0.417 14 S N -0.571 115.237 115.700 0.179 0.000 2.638 14 S HA 0.604 5.074 4.470 0.000 0.000 0.298 14 S C -0.008 174.717 174.600 0.209 0.000 1.111 14 S CA -0.561 57.734 58.200 0.158 0.000 1.027 14 S CB 1.604 64.844 63.200 0.068 0.000 1.064 14 S HN 0.831 nan 8.310 nan 0.000 0.525 15 V N 2.030 122.065 119.914 0.202 0.000 2.673 15 V HA 0.398 4.518 4.120 0.000 0.000 0.303 15 V C 1.480 177.611 176.094 0.061 0.000 1.046 15 V CA 1.657 64.050 62.300 0.155 0.000 1.126 15 V CB 0.118 32.023 31.823 0.137 0.000 0.934 15 V HN 1.288 nan 8.190 nan 0.000 0.487 16 G N 3.472 112.283 108.800 0.018 0.000 2.258 16 G HA2 -0.188 3.772 3.960 0.000 0.000 0.233 16 G HA3 -0.188 3.772 3.960 0.000 0.000 0.233 16 G C 0.160 175.043 174.900 -0.027 0.000 1.006 16 G CA 0.138 45.232 45.100 -0.010 0.000 0.620 16 G HN 0.642 nan 8.290 nan 0.000 0.511 17 E N 0.718 120.908 120.200 -0.016 0.000 2.371 17 E HA 0.504 4.854 4.350 0.000 0.000 0.257 17 E C -0.342 176.212 176.600 -0.076 0.000 1.134 17 E CA 0.253 56.635 56.400 -0.030 0.000 0.919 17 E CB 0.669 30.369 29.700 0.000 0.000 1.025 17 E HN 0.131 nan 8.360 nan 0.000 0.438 18 T N 1.254 115.761 114.554 -0.078 0.000 2.779 18 T HA 0.424 4.774 4.350 0.000 0.000 0.280 18 T C -0.542 174.093 174.700 -0.109 0.000 0.987 18 T CA -0.706 61.327 62.100 -0.113 0.000 0.966 18 T CB 0.915 69.725 68.868 -0.097 0.000 0.933 18 T HN 0.334 nan 8.240 nan 0.000 0.442 19 V N 1.013 120.836 119.914 -0.152 0.000 3.040 19 V HA 0.922 5.042 4.120 0.000 0.000 0.312 19 V C -0.550 175.436 176.094 -0.178 0.000 1.115 19 V CA -0.702 61.512 62.300 -0.143 0.000 0.998 19 V CB 2.289 34.026 31.823 -0.144 0.000 1.042 19 V HN 0.748 nan 8.190 nan 0.000 0.433 20 T N 4.228 118.696 114.554 -0.144 0.000 2.848 20 T HA 0.719 5.070 4.350 0.000 0.000 0.285 20 T C -0.550 174.065 174.700 -0.140 0.000 0.995 20 T CA -0.125 61.882 62.100 -0.154 0.000 0.970 20 T CB 1.195 70.004 68.868 -0.099 0.000 0.976 20 T HN 0.686 nan 8.240 nan 0.000 0.441 21 I N 3.183 123.629 120.570 -0.207 0.000 2.441 21 I HA 0.493 4.663 4.170 0.000 0.000 0.295 21 I C 0.689 176.808 176.117 0.004 0.000 0.994 21 I CA -0.708 60.517 61.300 -0.125 0.000 1.144 21 I CB 2.063 39.921 38.000 -0.236 0.000 1.314 21 I HN 0.654 nan 8.210 nan 0.000 0.445 22 T N 1.665 116.333 114.554 0.189 0.000 2.932 22 T HA 0.638 4.988 4.350 0.000 0.000 0.289 22 T C -0.833 174.137 174.700 0.450 0.000 1.039 22 T CA -0.774 61.515 62.100 0.314 0.000 1.024 22 T CB 1.880 70.854 68.868 0.177 0.000 1.090 22 T HN 0.672 nan 8.240 nan 0.000 0.496 23 c N 1.933 120.802 118.600 0.448 0.000 2.608 23 c HA 0.784 5.354 4.570 0.000 0.000 0.325 23 c C -0.601 173.661 174.090 0.286 0.000 1.147 23 c CA -0.653 55.856 56.329 0.300 0.000 1.359 23 c CB 0.833 43.406 42.510 0.104 0.000 1.912 23 c HN 1.171 nan 8.230 nan 0.000 0.466 24 R N 3.975 124.587 120.500 0.188 0.000 2.534 24 R HA 0.753 5.093 4.340 0.000 0.000 0.301 24 R C -0.462 175.910 176.300 0.121 0.000 0.961 24 R CA -0.167 56.032 56.100 0.166 0.000 0.871 24 R CB 1.592 31.953 30.300 0.102 0.000 1.170 24 R HN 0.908 nan 8.270 nan 0.000 0.446 25 A N 2.036 124.939 122.820 0.139 0.000 2.310 25 A HA 0.256 4.576 4.320 0.000 0.000 0.299 25 A C 0.920 178.514 177.584 0.017 0.000 1.147 25 A CA -0.345 51.725 52.037 0.055 0.000 0.818 25 A CB 1.089 20.126 19.000 0.061 0.000 1.096 25 A HN 0.960 nan 8.150 nan 0.000 0.495 26 S N 0.651 116.341 115.700 -0.016 0.000 2.481 26 S HA -0.002 4.468 4.470 0.000 0.000 0.231 26 S C 0.502 175.079 174.600 -0.039 0.000 0.996 26 S CA 0.945 59.132 58.200 -0.022 0.000 0.942 26 S CB -0.479 62.705 63.200 -0.027 0.000 0.768 26 S HN 0.896 nan 8.310 nan 0.000 0.520 27 E N 0.170 120.334 120.200 -0.060 0.000 2.458 27 E HA 0.377 4.728 4.350 0.000 0.000 0.278 27 E C -1.337 175.198 176.600 -0.108 0.000 1.004 27 E CA -1.244 55.108 56.400 -0.080 0.000 0.823 27 E CB 0.183 29.831 29.700 -0.087 0.000 1.396 27 E HN -0.053 nan 8.360 nan 0.000 0.463 28 N N 1.187 119.788 118.700 -0.165 0.000 2.414 28 N HA -0.004 4.736 4.740 0.000 0.000 0.268 28 N C 0.379 175.654 175.510 -0.392 0.000 1.286 28 N CA 0.194 53.067 53.050 -0.296 0.000 0.896 28 N CB 0.102 38.342 38.487 -0.411 0.000 1.093 28 N HN 0.605 nan 8.380 nan 0.000 0.480 29 I N 1.218 121.656 120.570 -0.219 0.000 3.936 29 I HA 0.238 4.408 4.170 0.000 0.000 0.330 29 I C -0.160 176.001 176.117 0.072 0.000 1.509 29 I CA -0.593 60.691 61.300 -0.026 0.000 1.126 29 I CB -0.432 37.634 38.000 0.110 0.000 1.115 29 I HN 0.412 nan 8.210 nan 0.000 0.424 30 Y N 1.608 121.949 120.300 0.068 0.000 2.865 30 Y HA -0.445 4.105 4.550 0.000 0.000 0.468 30 Y C 1.889 177.743 175.900 -0.077 0.000 1.177 30 Y CA 1.879 59.919 58.100 -0.101 0.000 2.596 30 Y CB -1.646 36.623 38.460 -0.319 0.000 1.207 30 Y HN 0.396 nan 8.280 nan 0.000 0.627 31 S N -1.295 114.272 115.700 -0.221 0.000 2.593 31 S HA 0.293 4.763 4.470 0.000 0.000 0.236 31 S C -0.527 173.971 174.600 -0.169 0.000 0.991 31 S CA -0.237 57.910 58.200 -0.089 0.000 0.963 31 S CB -0.144 62.991 63.200 -0.108 0.000 0.865 31 S HN 0.377 nan 8.310 nan 0.000 0.488 32 Y N 2.604 122.856 120.300 -0.080 0.000 2.735 32 Y HA 0.579 5.129 4.550 0.000 0.000 0.354 32 Y C 0.071 175.539 175.900 -0.721 0.000 1.288 32 Y CA -1.432 56.328 58.100 -0.568 0.000 1.836 32 Y CB -0.121 38.048 38.460 -0.484 0.000 1.920 32 Y HN 0.279 nan 8.280 nan 0.000 0.438 33 L N 1.751 122.737 121.223 -0.395 0.000 2.406 33 L HA 0.845 5.185 4.340 0.000 0.000 0.272 33 L C -0.814 176.002 176.870 -0.091 0.000 0.980 33 L CA -0.529 54.047 54.840 -0.439 0.000 0.831 33 L CB 1.539 42.957 42.059 -1.068 0.000 1.253 33 L HN 0.365 nan 8.230 nan 0.000 0.406 34 A N 4.360 127.161 122.820 -0.031 0.000 2.330 34 A HA 0.818 5.138 4.320 0.000 0.000 0.329 34 A C -1.922 175.492 177.584 -0.285 0.000 1.135 34 A CA -0.503 51.504 52.037 -0.051 0.000 0.817 34 A CB 1.020 20.010 19.000 -0.018 0.000 1.269 34 A HN 0.755 nan 8.150 nan 0.000 0.469 35 W N -0.543 120.664 121.300 -0.155 0.000 2.819 35 W HA 0.663 5.324 4.660 0.000 0.000 0.337 35 W C -1.351 174.997 176.519 -0.284 0.000 1.077 35 W CA -0.015 57.307 57.345 -0.037 0.000 1.226 35 W CB 1.732 31.227 29.460 0.060 0.000 1.419 35 W HN 0.610 nan 8.180 nan 0.000 0.502 36 Y N 0.989 121.575 120.300 0.478 0.000 2.512 36 Y HA 0.350 4.900 4.550 0.000 0.000 0.348 36 Y C -0.142 175.865 175.900 0.178 0.000 0.990 36 Y CA -1.338 56.932 58.100 0.284 0.000 1.033 36 Y CB 2.242 40.868 38.460 0.277 0.000 1.259 36 Y HN 0.294 nan 8.280 nan 0.000 0.461 37 Q N 2.576 122.437 119.800 0.101 0.000 2.282 37 Q HA 0.417 4.757 4.340 0.000 0.000 0.260 37 Q C -1.440 174.500 176.000 -0.100 0.000 0.964 37 Q CA -0.849 54.787 55.803 -0.278 0.000 0.880 37 Q CB 1.824 30.346 28.738 -0.360 0.000 1.286 37 Q HN 0.794 nan 8.270 nan 0.000 0.445 38 Q N 3.454 123.162 119.800 -0.153 0.000 2.290 38 Q HA 0.308 4.649 4.340 0.000 0.000 0.269 38 Q C -1.262 174.705 176.000 -0.055 0.000 1.016 38 Q CA -0.797 54.989 55.803 -0.028 0.000 0.754 38 Q CB 1.234 30.034 28.738 0.102 0.000 1.247 38 Q HN 0.445 nan 8.270 nan 0.000 0.451 39 K N 2.318 122.702 120.400 -0.027 0.000 2.126 39 K HA 0.208 4.528 4.320 0.000 0.000 0.257 39 K C -0.295 176.320 176.600 0.025 0.000 1.007 39 K CA -0.416 55.874 56.287 0.006 0.000 0.928 39 K CB 0.795 33.305 32.500 0.018 0.000 1.013 39 K HN 0.678 nan 8.250 nan 0.000 0.473 40 Q N -0.234 119.590 119.800 0.040 0.000 2.286 40 Q HA 0.064 4.404 4.340 0.000 0.000 0.290 40 Q C 0.898 176.917 176.000 0.031 0.000 1.049 40 Q CA 1.305 57.133 55.803 0.041 0.000 0.923 40 Q CB 0.154 28.918 28.738 0.044 0.000 1.183 40 Q HN 0.921 nan 8.270 nan 0.000 0.383 41 G N 2.062 110.879 108.800 0.028 0.000 2.225 41 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 41 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 41 G C -0.024 174.883 174.900 0.013 0.000 0.988 41 G CA 0.028 45.140 45.100 0.020 0.000 0.625 41 G HN 0.426 nan 8.290 nan 0.000 0.527 42 K N 0.595 121.002 120.400 0.011 0.000 2.238 42 K HA 0.698 5.018 4.320 0.000 0.000 0.239 42 K C 0.301 176.899 176.600 -0.003 0.000 0.987 42 K CA -0.554 55.736 56.287 0.005 0.000 0.857 42 K CB 1.368 33.873 32.500 0.008 0.000 1.154 42 K HN 0.123 nan 8.250 nan 0.000 0.439 43 S N 2.200 117.894 115.700 -0.009 0.000 2.579 43 S HA 0.218 4.688 4.470 0.000 0.000 0.275 43 S C -2.125 172.469 174.600 -0.011 0.000 1.345 43 S CA -0.763 57.425 58.200 -0.021 0.000 1.031 43 S CB 0.066 63.254 63.200 -0.019 0.000 0.892 43 S HN 0.325 nan 8.310 nan 0.000 0.529 44 P HA 0.182 nan 4.420 nan 0.000 0.271 44 P C -0.788 176.558 177.300 0.078 0.000 1.233 44 P CA -0.278 62.834 63.100 0.020 0.000 0.789 44 P CB 0.387 32.046 31.700 -0.069 0.000 0.951 45 Q N 0.693 120.590 119.800 0.162 0.000 2.289 45 Q HA 0.425 4.765 4.340 0.000 0.000 0.270 45 Q C -1.472 174.672 176.000 0.240 0.000 1.038 45 Q CA -1.050 54.846 55.803 0.156 0.000 0.812 45 Q CB 1.560 30.326 28.738 0.046 0.000 1.300 45 Q HN 0.251 nan 8.270 nan 0.000 0.427 46 L N 4.475 125.822 121.223 0.208 0.000 2.455 46 L HA 0.113 4.453 4.340 0.000 0.000 0.272 46 L C -0.364 176.461 176.870 -0.075 0.000 1.174 46 L CA 0.878 55.695 54.840 -0.038 0.000 0.869 46 L CB 0.428 42.478 42.059 -0.014 0.000 1.130 46 L HN 0.904 nan 8.230 nan 0.000 0.474 47 L N 4.589 125.733 121.223 -0.132 0.000 2.433 47 L HA 0.315 4.655 4.340 0.000 0.000 0.200 47 L C -0.293 176.570 176.870 -0.012 0.000 1.059 47 L CA 0.063 54.836 54.840 -0.111 0.000 0.835 47 L CB 0.229 42.202 42.059 -0.143 0.000 1.076 47 L HN 0.400 nan 8.230 nan 0.000 0.481 48 V N -0.385 119.555 119.914 0.043 0.000 2.777 48 V HA 0.322 4.442 4.120 0.000 0.000 0.306 48 V C -1.441 174.733 176.094 0.133 0.000 1.112 48 V CA -0.796 61.564 62.300 0.100 0.000 0.917 48 V CB 1.838 33.783 31.823 0.202 0.000 1.018 48 V HN 0.214 nan 8.190 nan 0.000 0.426 49 Y N 1.738 122.047 120.300 0.015 0.000 2.602 49 Y HA 0.750 5.300 4.550 0.000 0.000 0.342 49 Y C 0.450 176.438 175.900 0.147 0.000 1.029 49 Y CA -1.305 56.798 58.100 0.006 0.000 1.080 49 Y CB 1.184 39.542 38.460 -0.170 0.000 1.284 49 Y HN 0.504 nan 8.280 nan 0.000 0.485 50 N N 0.556 119.543 118.700 0.478 0.000 2.735 50 N HA -0.268 4.473 4.740 0.000 0.000 0.248 50 N C 0.582 176.186 175.510 0.157 0.000 1.083 50 N CA 1.478 54.729 53.050 0.336 0.000 0.703 50 N CB -1.180 37.438 38.487 0.218 0.000 1.005 50 N HN 1.598 nan 8.380 nan 0.000 0.550 51 A N -1.287 121.637 122.820 0.174 0.000 2.624 51 A HA -0.361 3.959 4.320 0.000 0.000 0.235 51 A C 1.279 178.997 177.584 0.223 0.000 0.588 51 A CA 2.449 54.629 52.037 0.239 0.000 1.172 51 A CB -1.368 17.832 19.000 0.333 0.000 1.370 51 A HN 0.828 nan 8.150 nan 0.000 0.695 52 K N -1.563 118.895 120.400 0.096 0.000 2.554 52 K HA 0.331 4.651 4.320 0.000 0.000 0.211 52 K C -0.301 176.269 176.600 -0.050 0.000 1.226 52 K CA 0.683 57.000 56.287 0.050 0.000 1.025 52 K CB 0.459 32.989 32.500 0.050 0.000 1.021 52 K HN 0.323 nan 8.250 nan 0.000 0.600 53 T N 2.554 116.996 114.554 -0.188 0.000 2.744 53 T HA 0.312 4.662 4.350 0.000 0.000 0.291 53 T C -0.041 174.451 174.700 -0.346 0.000 0.957 53 T CA -0.562 61.327 62.100 -0.352 0.000 1.002 53 T CB 1.167 69.615 68.868 -0.700 0.000 0.919 53 T HN 0.143 nan 8.240 nan 0.000 0.468 54 L N 3.069 124.204 121.223 -0.146 0.000 2.455 54 L HA 0.343 4.683 4.340 0.000 0.000 0.272 54 L C 1.059 177.943 176.870 0.024 0.000 1.174 54 L CA -0.470 54.348 54.840 -0.035 0.000 0.869 54 L CB 0.330 42.398 42.059 0.014 0.000 1.130 54 L HN 0.736 nan 8.230 nan 0.000 0.474 55 A N 4.482 127.369 122.820 0.112 0.000 2.296 55 A HA 0.252 4.572 4.320 0.000 0.000 0.264 55 A C 0.095 177.744 177.584 0.107 0.000 1.097 55 A CA -0.565 51.594 52.037 0.203 0.000 0.811 55 A CB 0.335 19.428 19.000 0.156 0.000 1.072 55 A HN 0.668 nan 8.150 nan 0.000 0.495 56 E N -0.388 119.869 120.200 0.095 0.000 2.392 56 E HA 0.337 4.687 4.350 0.000 0.000 0.264 56 E C 1.121 177.744 176.600 0.039 0.000 1.024 56 E CA 1.403 57.838 56.400 0.058 0.000 0.903 56 E CB 0.782 30.509 29.700 0.045 0.000 0.963 56 E HN 1.399 nan 8.360 nan 0.000 0.432 57 G N 1.694 110.515 108.800 0.036 0.000 2.148 57 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 57 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 57 G C 0.092 175.010 174.900 0.029 0.000 0.981 57 G CA 0.344 45.462 45.100 0.030 0.000 0.670 57 G HN 0.336 nan 8.290 nan 0.000 0.528 58 V N 1.410 121.344 119.914 0.034 0.000 2.435 58 V HA 0.548 4.668 4.120 0.000 0.000 0.290 58 V C -1.592 174.564 176.094 0.103 0.000 1.030 58 V CA -1.767 60.552 62.300 0.032 0.000 0.881 58 V CB 1.672 33.487 31.823 -0.013 0.000 0.983 58 V HN 0.149 nan 8.190 nan 0.000 0.445 59 P HA 0.138 nan 4.420 nan 0.000 0.271 59 P C 0.702 178.135 177.300 0.222 0.000 1.216 59 P CA -0.150 63.067 63.100 0.195 0.000 0.771 59 P CB 0.644 32.483 31.700 0.232 0.000 0.864 60 S N 2.487 118.255 115.700 0.113 0.000 2.607 60 S HA -0.099 4.371 4.470 0.000 0.000 0.224 60 S C 1.357 175.977 174.600 0.033 0.000 0.969 60 S CA -0.067 58.180 58.200 0.080 0.000 0.927 60 S CB -0.674 62.550 63.200 0.040 0.000 0.772 60 S HN 0.544 nan 8.310 nan 0.000 0.533 61 R N -0.178 120.315 120.500 -0.011 0.000 2.285 61 R HA 0.136 4.477 4.340 0.000 0.000 0.213 61 R C -0.490 175.646 176.300 -0.274 0.000 1.068 61 R CA 0.328 56.332 56.100 -0.161 0.000 1.004 61 R CB -0.582 29.571 30.300 -0.245 0.000 0.873 61 R HN 0.408 nan 8.270 nan 0.000 0.467 62 F N 2.259 122.172 119.950 -0.061 0.000 2.411 62 F HA 0.251 4.778 4.527 0.000 0.000 0.355 62 F C 0.309 176.061 175.800 -0.080 0.000 1.117 62 F CA -0.437 57.511 58.000 -0.086 0.000 1.139 62 F CB 1.541 40.510 39.000 -0.052 0.000 1.120 62 F HN 0.043 nan 8.300 nan 0.000 0.493 63 S N 1.871 117.591 115.700 0.035 0.000 2.571 63 S HA 0.846 5.316 4.470 0.000 0.000 0.284 63 S C -0.470 174.116 174.600 -0.023 0.000 1.128 63 S CA -0.857 57.349 58.200 0.009 0.000 0.970 63 S CB 1.543 64.733 63.200 -0.017 0.000 1.039 63 S HN 0.842 nan 8.310 nan 0.000 0.485 64 G N 1.246 110.062 108.800 0.026 0.000 2.410 64 G HA2 0.689 4.649 3.960 0.000 0.000 0.330 64 G HA3 0.689 4.649 3.960 0.000 0.000 0.330 64 G C -0.395 174.573 174.900 0.114 0.000 1.142 64 G CA -0.561 44.589 45.100 0.083 0.000 0.902 64 G HN 1.399 nan 8.290 nan 0.000 0.491 65 S N -0.926 114.873 115.700 0.166 0.000 2.685 65 S HA 0.962 5.432 4.470 0.000 0.000 0.282 65 S C -0.052 174.672 174.600 0.206 0.000 1.159 65 S CA -0.162 58.123 58.200 0.142 0.000 0.833 65 S CB 1.703 64.936 63.200 0.055 0.000 1.151 65 S HN 2.514 nan 8.310 nan 0.000 0.485 66 G N -0.174 108.668 108.800 0.070 0.000 2.440 66 G HA2 0.458 4.418 3.960 0.000 0.000 0.684 66 G HA3 0.458 4.418 3.960 0.000 0.000 0.684 66 G C -0.601 174.160 174.900 -0.230 0.000 1.309 66 G CA 0.014 45.012 45.100 -0.171 0.000 0.931 66 G HN 2.331 nan 8.290 nan 0.000 0.612 67 S N -1.146 114.190 115.700 -0.607 0.000 2.615 67 S HA 0.977 5.447 4.470 0.000 0.000 0.268 67 S C 1.047 175.382 174.600 -0.442 0.000 1.146 67 S CA 0.727 58.724 58.200 -0.339 0.000 0.818 67 S CB 1.243 64.402 63.200 -0.068 0.000 1.111 67 S HN 3.156 nan 8.310 nan 0.000 0.465 68 G N 1.414 110.138 108.800 -0.126 0.000 2.720 68 G HA2 -0.302 3.658 3.960 0.000 0.000 0.293 68 G HA3 -0.302 3.658 3.960 0.000 0.000 0.293 68 G C 0.838 175.707 174.900 -0.052 0.000 1.256 68 G CA 1.375 46.395 45.100 -0.133 0.000 0.974 68 G HN 2.307 nan 8.290 nan 0.000 0.551 69 T N -2.564 111.911 114.554 -0.132 0.000 3.040 69 T HA 0.585 4.935 4.350 0.000 0.000 0.266 69 T C 0.504 175.190 174.700 -0.024 0.000 1.005 69 T CA 1.339 63.447 62.100 0.012 0.000 0.906 69 T CB 0.972 69.829 68.868 -0.020 0.000 1.082 69 T HN 0.651 nan 8.240 nan 0.000 0.531 70 Q N 0.422 119.978 119.800 -0.406 0.000 2.310 70 Q HA 0.711 5.051 4.340 0.000 0.000 0.270 70 Q C -1.966 173.668 176.000 -0.610 0.000 1.025 70 Q CA -0.794 54.838 55.803 -0.284 0.000 0.772 70 Q CB 1.189 29.819 28.738 -0.179 0.000 1.253 70 Q HN 0.405 nan 8.270 nan 0.000 0.450 71 F N 0.204 120.225 119.950 0.119 0.000 2.599 71 F HA 0.748 5.275 4.527 0.000 0.000 0.311 71 F C -0.124 175.859 175.800 0.305 0.000 1.076 71 F CA -0.712 57.412 58.000 0.206 0.000 0.937 71 F CB 2.675 41.808 39.000 0.221 0.000 1.282 71 F HN 0.304 nan 8.300 nan 0.000 0.460 72 S N 1.851 117.834 115.700 0.471 0.000 2.540 72 S HA 0.657 5.127 4.470 0.000 0.000 0.275 72 S C -1.858 172.742 174.600 -0.000 0.000 1.123 72 S CA -0.518 57.823 58.200 0.235 0.000 0.907 72 S CB 2.127 65.372 63.200 0.075 0.000 1.081 72 S HN 0.518 nan 8.310 nan 0.000 0.476 73 L N 3.223 124.143 121.223 -0.504 0.000 2.296 73 L HA 0.619 4.959 4.340 0.000 0.000 0.286 73 L C -0.509 176.100 176.870 -0.435 0.000 1.023 73 L CA -0.048 54.331 54.840 -0.768 0.000 0.812 73 L CB 0.933 42.044 42.059 -1.579 0.000 1.223 73 L HN 0.580 nan 8.230 nan 0.000 0.421 74 K N 5.792 126.023 120.400 -0.283 0.000 2.244 74 K HA 0.592 4.912 4.320 0.000 0.000 0.260 74 K C -1.374 175.063 176.600 -0.272 0.000 0.951 74 K CA -0.584 55.564 56.287 -0.233 0.000 0.826 74 K CB 1.111 33.519 32.500 -0.154 0.000 1.108 74 K HN 0.674 nan 8.250 nan 0.000 0.433 75 I N 3.950 124.317 120.570 -0.339 0.000 2.390 75 I HA 0.209 4.379 4.170 0.000 0.000 0.283 75 I C -0.394 175.506 176.117 -0.363 0.000 1.016 75 I CA -0.828 60.178 61.300 -0.491 0.000 1.151 75 I CB 1.345 38.976 38.000 -0.615 0.000 1.293 75 I HN 0.397 nan 8.210 nan 0.000 0.458 76 N N 4.828 123.333 118.700 -0.324 0.000 2.406 76 N HA 0.078 4.818 4.740 0.000 0.000 0.251 76 N C -0.102 175.283 175.510 -0.208 0.000 1.069 76 N CA 0.115 53.036 53.050 -0.215 0.000 0.947 76 N CB 1.484 39.874 38.487 -0.161 0.000 1.111 76 N HN 0.643 nan 8.380 nan 0.000 0.497 77 S N 1.831 117.432 115.700 -0.166 0.000 3.688 77 S HA -0.162 4.308 4.470 0.000 0.000 0.561 77 S C 0.142 174.645 174.600 -0.163 0.000 0.708 77 S CA -0.298 57.823 58.200 -0.131 0.000 1.405 77 S CB -1.068 62.073 63.200 -0.097 0.000 0.887 77 S HN 0.440 nan 8.310 nan 0.000 0.801 78 L N 4.083 125.204 121.223 -0.171 0.000 2.485 78 L HA 0.186 4.526 4.340 0.000 0.000 0.275 78 L C 1.037 177.837 176.870 -0.116 0.000 1.207 78 L CA 0.235 54.943 54.840 -0.219 0.000 0.855 78 L CB 0.320 42.227 42.059 -0.253 0.000 1.114 78 L HN 0.535 nan 8.230 nan 0.000 0.485 79 Q N 3.478 123.206 119.800 -0.120 0.000 2.297 79 Q HA 0.307 4.647 4.340 0.000 0.000 0.268 79 Q C -1.708 174.334 176.000 0.071 0.000 1.045 79 Q CA -2.015 53.784 55.803 -0.006 0.000 0.861 79 Q CB 1.358 30.096 28.738 0.000 0.000 1.344 79 Q HN 0.239 nan 8.270 nan 0.000 0.452 80 P HA -0.209 nan 4.420 nan 0.000 0.216 80 P C 0.871 178.356 177.300 0.308 0.000 1.150 80 P CA 1.474 64.757 63.100 0.304 0.000 0.843 80 P CB 0.303 32.102 31.700 0.165 0.000 0.787 81 E N -0.866 119.435 120.200 0.168 0.000 2.482 81 E HA -0.129 4.221 4.350 0.000 0.000 0.196 81 E C 0.528 177.213 176.600 0.141 0.000 1.047 81 E CA 0.825 57.314 56.400 0.149 0.000 0.869 81 E CB -0.728 29.038 29.700 0.109 0.000 0.836 81 E HN 0.247 nan 8.360 nan 0.000 0.520 82 D N 0.478 120.909 120.400 0.053 0.000 2.347 82 D HA 0.039 4.679 4.640 0.000 0.000 0.215 82 D C -0.251 176.031 176.300 -0.030 0.000 0.976 82 D CA 0.255 54.268 54.000 0.022 0.000 0.884 82 D CB -0.201 40.483 40.800 -0.193 0.000 0.915 82 D HN 0.135 nan 8.370 nan 0.000 0.526 83 F N 0.520 120.578 119.950 0.181 0.000 2.427 83 F HA 0.493 5.020 4.527 0.000 0.000 0.352 83 F C 1.501 177.378 175.800 0.129 0.000 1.100 83 F CA 0.191 58.291 58.000 0.168 0.000 1.191 83 F CB 1.374 40.438 39.000 0.106 0.000 1.128 83 F HN -0.069 nan 8.300 nan 0.000 0.533 84 G N 1.000 109.976 108.800 0.293 0.000 2.398 84 G HA2 0.264 4.224 3.960 0.000 0.000 0.251 84 G HA3 0.264 4.224 3.960 0.000 0.000 0.251 84 G C -1.516 173.423 174.900 0.066 0.000 1.277 84 G CA -0.938 44.237 45.100 0.124 0.000 0.927 84 G HN 0.548 nan 8.290 nan 0.000 0.477 85 S N -0.734 114.904 115.700 -0.104 0.000 2.608 85 S HA 0.807 5.277 4.470 0.000 0.000 0.291 85 S C -1.496 172.826 174.600 -0.463 0.000 1.146 85 S CA -0.230 57.863 58.200 -0.178 0.000 1.043 85 S CB 1.301 64.392 63.200 -0.181 0.000 1.037 85 S HN 0.462 nan 8.310 nan 0.000 0.520 86 Y N 0.516 120.686 120.300 -0.217 0.000 2.442 86 Y HA 0.538 5.088 4.550 0.000 0.000 0.344 86 Y C -1.026 174.787 175.900 -0.145 0.000 0.976 86 Y CA -0.771 57.311 58.100 -0.029 0.000 1.040 86 Y CB 1.371 39.885 38.460 0.090 0.000 1.228 86 Y HN 0.596 nan 8.280 nan 0.000 0.451 87 Y N 1.554 122.159 120.300 0.509 0.000 2.406 87 Y HA 0.522 5.072 4.550 0.000 0.000 0.340 87 Y C -0.036 176.142 175.900 0.464 0.000 0.975 87 Y CA -1.344 57.015 58.100 0.432 0.000 1.056 87 Y CB 1.471 40.094 38.460 0.271 0.000 1.210 87 Y HN 0.787 nan 8.280 nan 0.000 0.448 88 c N 1.659 120.414 118.600 0.259 0.000 2.382 88 c HA 0.814 5.384 4.570 0.000 0.000 0.363 88 c C -0.477 173.644 174.090 0.052 0.000 1.213 88 c CA -0.513 55.621 56.329 -0.324 0.000 2.363 88 c CB 1.232 43.106 42.510 -1.060 0.000 2.397 88 c HN 0.927 nan 8.230 nan 0.000 0.573 89 Q N 0.794 120.531 119.800 -0.104 0.000 2.281 89 Q HA 0.211 4.551 4.340 0.000 0.000 0.263 89 Q C -1.126 174.779 176.000 -0.158 0.000 0.989 89 Q CA -0.224 55.484 55.803 -0.158 0.000 0.852 89 Q CB 1.136 29.724 28.738 -0.250 0.000 1.337 89 Q HN 1.062 nan 8.270 nan 0.000 0.418 90 H N 3.952 122.873 119.070 -0.249 0.000 2.929 90 H HA 0.003 4.559 4.556 0.000 0.000 0.317 90 H C -0.444 174.800 175.328 -0.141 0.000 1.031 90 H CA 1.163 57.078 56.048 -0.220 0.000 1.466 90 H CB 0.601 30.258 29.762 -0.176 0.000 1.482 90 H HN 0.845 nan 8.280 nan 0.000 0.561 91 H N 2.176 120.891 119.070 -0.593 0.000 2.567 91 H HA 0.184 4.740 4.556 0.000 0.000 0.267 91 H C 0.938 175.917 175.328 -0.583 0.000 1.148 91 H CA 0.132 55.881 56.048 -0.498 0.000 1.031 91 H CB -1.131 28.500 29.762 -0.217 0.000 1.691 91 H HN 0.527 nan 8.280 nan 0.000 0.588 92 Y N 1.092 120.773 120.300 -1.033 0.000 2.392 92 Y HA 0.455 5.006 4.550 0.000 0.000 0.249 92 Y C 1.583 177.259 175.900 -0.374 0.000 1.032 92 Y CA 0.121 57.799 58.100 -0.702 0.000 1.040 92 Y CB -0.962 37.355 38.460 -0.237 0.000 1.029 92 Y HN 0.544 nan 8.280 nan 0.000 0.470 93 G N -0.658 108.077 108.800 -0.108 0.000 2.702 93 G HA2 0.461 4.422 3.960 0.000 0.000 0.254 93 G HA3 0.461 4.422 3.960 0.000 0.000 0.254 93 G C -0.099 174.836 174.900 0.058 0.000 1.380 93 G CA 0.205 45.298 45.100 -0.011 0.000 1.042 93 G HN 1.102 nan 8.290 nan 0.000 0.557 94 T N -0.152 114.432 114.554 0.050 0.000 2.875 94 T HA 0.663 5.013 4.350 0.000 0.000 0.284 94 T C -2.456 172.280 174.700 0.060 0.000 0.995 94 T CA -1.151 60.975 62.100 0.044 0.000 1.060 94 T CB 1.435 70.307 68.868 0.007 0.000 0.967 94 T HN 0.365 nan 8.240 nan 0.000 0.476 95 P HA 0.401 nan 4.420 nan 0.000 0.286 95 P C -0.381 176.975 177.300 0.094 0.000 1.261 95 P CA -0.942 62.182 63.100 0.040 0.000 0.821 95 P CB 0.706 32.415 31.700 0.014 0.000 1.013 96 L N 2.028 123.248 121.223 -0.005 0.000 2.437 96 L HA 0.130 4.470 4.340 0.000 0.000 0.243 96 L C 0.114 176.855 176.870 -0.214 0.000 1.346 96 L CA 0.154 54.935 54.840 -0.099 0.000 1.233 96 L CB -1.173 40.773 42.059 -0.189 0.000 1.436 96 L HN 0.380 nan 8.230 nan 0.000 0.416 97 T N 0.721 115.227 114.554 -0.079 0.000 2.884 97 T HA 0.282 4.632 4.350 0.000 0.000 0.298 97 T C 0.011 174.606 174.700 -0.174 0.000 0.998 97 T CA -0.016 62.028 62.100 -0.094 0.000 1.124 97 T CB 0.498 69.357 68.868 -0.015 0.000 0.931 97 T HN 0.003 nan 8.240 nan 0.000 0.531 98 F N 1.567 121.522 119.950 0.008 0.000 2.384 98 F HA 0.506 5.033 4.527 0.000 0.000 0.338 98 F C 1.385 177.216 175.800 0.052 0.000 1.103 98 F CA -0.545 57.467 58.000 0.019 0.000 1.157 98 F CB 0.604 39.582 39.000 -0.036 0.000 1.167 98 F HN 0.663 nan 8.300 nan 0.000 0.529 99 G N 0.729 109.701 108.800 0.288 0.000 2.636 99 G HA2 0.352 4.312 3.960 0.000 0.000 0.246 99 G HA3 0.352 4.312 3.960 0.000 0.000 0.246 99 G C 0.671 175.762 174.900 0.319 0.000 1.216 99 G CA -0.091 45.151 45.100 0.237 0.000 0.854 99 G HN 0.915 nan 8.290 nan 0.000 0.572 100 A N -0.349 122.612 122.820 0.235 0.000 2.168 100 A HA 0.518 4.838 4.320 0.000 0.000 0.215 100 A C 1.491 179.239 177.584 0.273 0.000 1.152 100 A CA 1.472 53.645 52.037 0.227 0.000 0.716 100 A CB -0.826 18.258 19.000 0.139 0.000 0.794 100 A HN 2.571 nan 8.150 nan 0.000 0.465 101 G N -2.664 106.269 108.800 0.220 0.000 2.650 101 G HA2 0.170 4.130 3.960 0.000 0.000 0.686 101 G HA3 0.170 4.130 3.960 0.000 0.000 0.686 101 G C -0.569 174.306 174.900 -0.041 0.000 1.205 101 G CA -0.379 44.659 45.100 -0.103 0.000 0.781 101 G HN 0.602 nan 8.290 nan 0.000 0.648 102 T N 2.117 116.627 114.554 -0.074 0.000 2.840 102 T HA 0.542 4.892 4.350 0.000 0.000 0.287 102 T C -0.124 174.607 174.700 0.051 0.000 0.991 102 T CA -0.621 61.504 62.100 0.042 0.000 0.964 102 T CB 1.598 70.536 68.868 0.118 0.000 0.954 102 T HN 0.577 nan 8.240 nan 0.000 0.438 103 K N 3.405 123.842 120.400 0.061 0.000 2.267 103 K HA 0.388 4.708 4.320 0.000 0.000 0.282 103 K C -0.944 175.760 176.600 0.172 0.000 1.078 103 K CA -1.249 55.102 56.287 0.107 0.000 0.903 103 K CB 0.281 32.830 32.500 0.081 0.000 1.111 103 K HN 0.448 nan 8.250 nan 0.000 0.475 104 L N 5.070 126.448 121.223 0.258 0.000 2.255 104 L HA 0.340 4.681 4.340 0.000 0.000 0.289 104 L C -0.488 176.653 176.870 0.451 0.000 1.046 104 L CA -0.070 54.948 54.840 0.297 0.000 0.816 104 L CB 0.547 42.761 42.059 0.257 0.000 1.197 104 L HN 0.664 nan 8.230 nan 0.000 0.427 105 E N 3.871 124.316 120.200 0.408 0.000 2.263 105 E HA 0.523 4.873 4.350 0.000 0.000 0.264 105 E C -1.069 175.625 176.600 0.157 0.000 0.923 105 E CA -1.059 55.540 56.400 0.332 0.000 0.802 105 E CB 1.562 31.452 29.700 0.316 0.000 1.228 105 E HN 0.433 nan 8.360 nan 0.000 0.417 106 L N 1.827 122.850 121.223 -0.333 0.000 2.361 106 L HA 0.280 4.620 4.340 0.000 0.000 0.278 106 L C -0.213 176.540 176.870 -0.195 0.000 1.113 106 L CA -0.025 54.431 54.840 -0.639 0.000 0.849 106 L CB 0.293 41.824 42.059 -0.880 0.000 1.155 106 L HN 0.621 nan 8.230 nan 0.000 0.452 107 K N 5.009 125.358 120.400 -0.085 0.000 2.412 107 K HA 0.341 4.662 4.320 0.000 0.000 0.281 107 K C -0.248 176.213 176.600 -0.232 0.000 1.027 107 K CA 0.129 56.401 56.287 -0.025 0.000 0.989 107 K CB 0.391 32.924 32.500 0.055 0.000 0.935 107 K HN 0.812 nan 8.250 nan 0.000 0.475 108 R N 1.960 122.177 120.500 -0.472 0.000 2.846 108 R HA 0.683 5.023 4.340 0.000 0.000 0.263 108 R C -1.262 174.856 176.300 -0.303 0.000 1.080 108 R CA -1.154 54.681 56.100 -0.442 0.000 0.961 108 R CB 0.588 30.549 30.300 -0.565 0.000 1.231 108 R HN 0.446 nan 8.270 nan 0.000 0.465 109 A N 0.894 123.621 122.820 -0.155 0.000 2.445 109 A HA 0.210 4.530 4.320 0.000 0.000 0.242 109 A C -0.587 177.072 177.584 0.125 0.000 1.075 109 A CA -0.261 51.778 52.037 0.004 0.000 0.777 109 A CB -0.113 18.890 19.000 0.005 0.000 1.013 109 A HN 0.643 nan 8.150 nan 0.000 0.493 110 D N 0.531 121.072 120.400 0.235 0.000 2.488 110 D HA 0.419 5.059 4.640 0.000 0.000 0.238 110 D C 0.093 176.550 176.300 0.262 0.000 1.138 110 D CA 1.473 55.671 54.000 0.330 0.000 0.873 110 D CB 0.886 41.822 40.800 0.226 0.000 1.183 110 D HN 0.739 nan 8.370 nan 0.000 0.458 111 A N 1.233 124.253 122.820 0.335 0.000 2.408 111 A HA 0.661 4.981 4.320 0.000 0.000 0.295 111 A C -0.370 177.358 177.584 0.241 0.000 1.040 111 A CA -0.709 51.470 52.037 0.236 0.000 0.707 111 A CB 1.413 20.525 19.000 0.187 0.000 1.235 111 A HN 0.542 nan 8.150 nan 0.000 0.418 112 A N 3.795 126.714 122.820 0.165 0.000 2.407 112 A HA 0.702 5.023 4.320 0.000 0.000 0.248 112 A C -2.296 175.319 177.584 0.050 0.000 1.082 112 A CA -1.263 50.830 52.037 0.093 0.000 0.785 112 A CB -0.376 18.682 19.000 0.096 0.000 1.020 112 A HN 0.582 nan 8.150 nan 0.000 0.489 113 P HA 0.153 nan 4.420 nan 0.000 0.271 113 P C -0.412 176.927 177.300 0.065 0.000 1.216 113 P CA 0.158 63.293 63.100 0.058 0.000 0.771 113 P CB 0.449 32.072 31.700 -0.127 0.000 0.864 114 T N 2.801 117.420 114.554 0.109 0.000 2.723 114 T HA 0.270 4.620 4.350 0.000 0.000 0.297 114 T C 0.183 174.949 174.700 0.110 0.000 0.925 114 T CA -0.165 61.989 62.100 0.090 0.000 1.030 114 T CB 0.014 68.936 68.868 0.089 0.000 0.905 114 T HN 0.089 nan 8.240 nan 0.000 0.502 115 V N 4.029 123.988 119.914 0.075 0.000 2.417 115 V HA 0.550 4.670 4.120 0.000 0.000 0.291 115 V C 0.007 176.143 176.094 0.070 0.000 1.024 115 V CA -0.748 61.595 62.300 0.072 0.000 0.861 115 V CB 1.673 33.498 31.823 0.002 0.000 0.985 115 V HN 0.920 nan 8.190 nan 0.000 0.436 116 S N 5.257 121.035 115.700 0.130 0.000 2.526 116 S HA 0.738 5.208 4.470 0.000 0.000 0.293 116 S C -0.592 173.968 174.600 -0.068 0.000 1.092 116 S CA -0.495 57.721 58.200 0.027 0.000 0.980 116 S CB 2.247 65.561 63.200 0.191 0.000 1.048 116 S HN 0.664 nan 8.310 nan 0.000 0.483 117 I N 2.158 122.527 120.570 -0.335 0.000 2.603 117 I HA 0.656 4.827 4.170 0.000 0.000 0.300 117 I C -1.877 173.819 176.117 -0.701 0.000 1.017 117 I CA -1.157 60.003 61.300 -0.232 0.000 1.098 117 I CB 1.130 39.166 38.000 0.060 0.000 1.279 117 I HN 0.595 nan 8.210 nan 0.000 0.437 118 F N 7.146 127.094 119.950 -0.004 0.000 2.562 118 F HA 0.482 5.009 4.527 0.000 0.000 0.319 118 F C -2.202 173.424 175.800 -0.290 0.000 1.154 118 F CA -1.913 55.997 58.000 -0.150 0.000 0.931 118 F CB 1.491 40.441 39.000 -0.082 0.000 1.198 118 F HN 0.238 nan 8.300 nan 0.000 0.444 119 P HA 0.178 nan 4.420 nan 0.000 0.273 119 P C -2.667 174.484 177.300 -0.248 0.000 1.250 119 P CA -1.443 61.319 63.100 -0.563 0.000 0.793 119 P CB -0.034 31.206 31.700 -0.766 0.000 1.011 120 P HA 0.001 nan 4.420 nan 0.000 0.265 120 P C 0.317 177.520 177.300 -0.161 0.000 1.193 120 P CA 0.403 63.331 63.100 -0.286 0.000 0.765 120 P CB -0.012 31.385 31.700 -0.504 0.000 0.823 121 S N 0.991 116.622 115.700 -0.114 0.000 2.593 121 S HA 0.088 4.558 4.470 0.000 0.000 0.269 121 S C 1.581 176.150 174.600 -0.052 0.000 1.334 121 S CA 0.160 58.320 58.200 -0.067 0.000 1.015 121 S CB 0.460 63.626 63.200 -0.056 0.000 0.912 121 S HN 0.511 nan 8.310 nan 0.000 0.541 122 S N 1.016 116.701 115.700 -0.026 0.000 2.382 122 S HA -0.202 4.268 4.470 0.000 0.000 0.228 122 S C 1.376 175.965 174.600 -0.018 0.000 1.027 122 S CA 1.343 59.537 58.200 -0.011 0.000 0.991 122 S CB -0.847 62.353 63.200 0.001 0.000 0.823 122 S HN 0.797 nan 8.310 nan 0.000 0.469 123 E N 1.367 121.552 120.200 -0.025 0.000 2.058 123 E HA -0.169 4.181 4.350 0.000 0.000 0.194 123 E C 2.304 178.885 176.600 -0.033 0.000 0.997 123 E CA 1.570 57.955 56.400 -0.025 0.000 0.801 123 E CB -0.373 29.310 29.700 -0.027 0.000 0.746 123 E HN 0.778 nan 8.360 nan 0.000 0.450 124 Q N 0.287 120.058 119.800 -0.049 0.000 2.119 124 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 124 Q C 2.126 178.094 176.000 -0.054 0.000 0.972 124 Q CA 0.952 56.718 55.803 -0.061 0.000 0.847 124 Q CB -0.066 28.617 28.738 -0.091 0.000 0.903 124 Q HN 0.307 nan 8.270 nan 0.000 0.433 125 L N 0.622 121.815 121.223 -0.049 0.000 2.127 125 L HA -0.190 4.150 4.340 0.000 0.000 0.211 125 L C 2.623 179.489 176.870 -0.007 0.000 1.089 125 L CA 1.722 56.548 54.840 -0.023 0.000 0.757 125 L CB -0.758 41.304 42.059 0.005 0.000 0.899 125 L HN 0.455 nan 8.230 nan 0.000 0.434 126 T N -5.131 109.418 114.554 -0.009 0.000 3.007 126 T HA -0.078 4.272 4.350 0.000 0.000 0.270 126 T C 1.703 176.398 174.700 -0.008 0.000 1.107 126 T CA 1.192 63.289 62.100 -0.005 0.000 1.118 126 T CB -0.152 68.713 68.868 -0.005 0.000 0.889 126 T HN 0.192 nan 8.240 nan 0.000 0.506 127 S N 0.440 116.131 115.700 -0.015 0.000 2.558 127 S HA 0.442 4.912 4.470 0.000 0.000 0.217 127 S C 1.759 176.350 174.600 -0.015 0.000 0.975 127 S CA 0.227 58.417 58.200 -0.016 0.000 0.912 127 S CB -0.106 63.080 63.200 -0.024 0.000 0.776 127 S HN 0.966 nan 8.310 nan 0.000 0.526 128 G N 1.092 109.885 108.800 -0.012 0.000 2.141 128 G HA2 -0.146 3.815 3.960 0.000 0.000 0.242 128 G HA3 -0.146 3.815 3.960 0.000 0.000 0.242 128 G C 0.213 175.103 174.900 -0.016 0.000 0.982 128 G CA -0.231 44.866 45.100 -0.006 0.000 0.662 128 G HN 0.823 nan 8.290 nan 0.000 0.527 129 G N -0.994 107.784 108.800 -0.037 0.000 2.471 129 G HA2 0.879 4.839 3.960 0.000 0.000 0.332 129 G HA3 0.879 4.839 3.960 0.000 0.000 0.332 129 G C -0.279 174.559 174.900 -0.104 0.000 1.176 129 G CA -0.134 44.930 45.100 -0.061 0.000 0.949 129 G HN 1.694 nan 8.290 nan 0.000 0.488 130 A N 0.507 123.235 122.820 -0.153 0.000 2.611 130 A HA 0.666 4.986 4.320 0.000 0.000 0.282 130 A C -0.372 177.020 177.584 -0.321 0.000 1.114 130 A CA -0.438 51.420 52.037 -0.298 0.000 0.800 130 A CB 1.001 19.776 19.000 -0.376 0.000 1.325 130 A HN 0.701 nan 8.150 nan 0.000 0.411 131 S N 0.921 116.439 115.700 -0.303 0.000 2.451 131 S HA 0.610 5.080 4.470 0.000 0.000 0.301 131 S C -0.097 174.328 174.600 -0.293 0.000 1.116 131 S CA -0.516 57.518 58.200 -0.276 0.000 1.093 131 S CB 1.543 64.624 63.200 -0.199 0.000 1.017 131 S HN 0.647 nan 8.310 nan 0.000 0.482 132 V N 3.841 123.570 119.914 -0.309 0.000 2.394 132 V HA 0.484 4.604 4.120 0.000 0.000 0.282 132 V C -0.162 175.894 176.094 -0.063 0.000 1.031 132 V CA -0.633 61.572 62.300 -0.157 0.000 0.881 132 V CB 1.398 33.154 31.823 -0.112 0.000 0.982 132 V HN 0.661 nan 8.190 nan 0.000 0.451 133 V N 3.607 123.576 119.914 0.091 0.000 2.581 133 V HA 0.502 4.622 4.120 0.000 0.000 0.303 133 V C -0.262 175.940 176.094 0.180 0.000 1.041 133 V CA -0.499 61.825 62.300 0.041 0.000 0.907 133 V CB 1.870 33.581 31.823 -0.188 0.000 0.994 133 V HN 1.012 nan 8.190 nan 0.000 0.442 134 c N 5.785 124.421 118.600 0.060 0.000 2.381 134 c HA 0.720 5.290 4.570 0.000 0.000 0.328 134 c C -0.828 173.174 174.090 -0.146 0.000 1.190 134 c CA -0.709 55.629 56.329 0.016 0.000 1.369 134 c CB -0.280 42.219 42.510 -0.018 0.000 2.029 134 c HN 0.676 nan 8.230 nan 0.000 0.448 135 F N 5.747 125.830 119.950 0.220 0.000 2.404 135 F HA 0.683 5.210 4.527 0.000 0.000 0.339 135 F C 0.030 175.902 175.800 0.120 0.000 1.105 135 F CA -0.796 57.299 58.000 0.158 0.000 1.087 135 F CB 1.243 40.350 39.000 0.179 0.000 1.143 135 F HN 0.295 nan 8.300 nan 0.000 0.491 136 L N 3.970 125.387 121.223 0.322 0.000 2.401 136 L HA 0.397 4.737 4.340 0.000 0.000 0.263 136 L C -0.714 176.408 176.870 0.420 0.000 1.004 136 L CA -0.195 54.798 54.840 0.254 0.000 0.881 136 L CB 0.890 43.010 42.059 0.103 0.000 1.219 136 L HN 0.544 nan 8.230 nan 0.000 0.441 137 N N 1.647 120.542 118.700 0.325 0.000 2.384 137 N HA 0.435 5.176 4.740 0.000 0.000 0.301 137 N C -0.525 175.101 175.510 0.193 0.000 1.133 137 N CA -1.027 52.162 53.050 0.231 0.000 0.853 137 N CB 1.037 39.595 38.487 0.118 0.000 1.241 137 N HN 0.505 nan 8.380 nan 0.000 0.502 138 N N 0.276 118.999 118.700 0.040 0.000 2.714 138 N HA -0.209 4.531 4.740 0.000 0.000 0.253 138 N C -1.391 174.168 175.510 0.082 0.000 1.024 138 N CA 0.590 53.638 53.050 -0.003 0.000 0.726 138 N CB -1.386 37.112 38.487 0.017 0.000 0.908 138 N HN 0.381 nan 8.380 nan 0.000 0.542 139 F N -1.938 118.070 119.950 0.098 0.000 2.497 139 F HA 0.837 5.364 4.527 0.000 0.000 0.331 139 F C -0.102 175.875 175.800 0.294 0.000 1.060 139 F CA -1.383 56.655 58.000 0.063 0.000 0.989 139 F CB 1.119 39.990 39.000 -0.214 0.000 1.245 139 F HN 0.015 nan 8.300 nan 0.000 0.486 140 Y N 1.738 122.297 120.300 0.431 0.000 2.474 140 Y HA 0.447 4.997 4.550 0.000 0.000 0.326 140 Y C -2.961 173.226 175.900 0.479 0.000 1.160 140 Y CA -2.221 56.134 58.100 0.424 0.000 1.056 140 Y CB 2.177 40.781 38.460 0.241 0.000 1.330 140 Y HN 0.507 nan 8.280 nan 0.000 0.447 141 P HA 0.158 nan 4.420 nan 0.000 0.289 141 P C -0.125 177.099 177.300 -0.127 0.000 1.299 141 P CA -0.172 62.402 63.100 -0.877 0.000 0.766 141 P CB 0.920 32.160 31.700 -0.766 0.000 1.226 142 K N -0.740 119.417 120.400 -0.405 0.000 2.280 142 K HA -0.049 4.271 4.320 0.000 0.000 0.202 142 K C -0.210 176.387 176.600 -0.005 0.000 1.047 142 K CA 1.039 57.041 56.287 -0.476 0.000 0.942 142 K CB -0.570 31.285 32.500 -1.074 0.000 0.739 142 K HN 0.289 nan 8.250 nan 0.000 0.457 143 D N 1.691 122.062 120.400 -0.048 0.000 2.383 143 D HA 0.200 4.841 4.640 0.000 0.000 0.252 143 D C -0.346 175.978 176.300 0.040 0.000 1.166 143 D CA 0.338 54.318 54.000 -0.034 0.000 0.879 143 D CB 1.275 42.018 40.800 -0.095 0.000 1.164 143 D HN 0.230 nan 8.370 nan 0.000 0.462 144 I N 1.680 122.264 120.570 0.024 0.000 2.787 144 I HA 0.143 4.313 4.170 0.000 0.000 0.294 144 I C -1.452 174.669 176.117 0.007 0.000 1.365 144 I CA -0.644 60.644 61.300 -0.019 0.000 1.029 144 I CB 2.336 40.196 38.000 -0.233 0.000 1.313 144 I HN 0.153 nan 8.210 nan 0.000 0.431 145 N N 5.827 124.514 118.700 -0.021 0.000 2.392 145 N HA 0.579 5.319 4.740 0.000 0.000 0.283 145 N C -1.689 173.795 175.510 -0.043 0.000 1.003 145 N CA -0.377 52.668 53.050 -0.008 0.000 0.892 145 N CB 2.228 40.705 38.487 -0.016 0.000 1.193 145 N HN 0.242 nan 8.380 nan 0.000 0.487 146 V N 1.647 121.545 119.914 -0.028 0.000 2.487 146 V HA 0.589 4.710 4.120 0.000 0.000 0.298 146 V C 0.185 176.224 176.094 -0.093 0.000 1.028 146 V CA -0.793 61.444 62.300 -0.104 0.000 0.860 146 V CB 1.190 32.946 31.823 -0.112 0.000 0.991 146 V HN 0.710 nan 8.190 nan 0.000 0.427 147 K N 3.167 123.466 120.400 -0.168 0.000 2.324 147 K HA 0.713 5.034 4.320 0.000 0.000 0.253 147 K C -1.367 175.113 176.600 -0.200 0.000 0.932 147 K CA -0.624 55.608 56.287 -0.093 0.000 0.799 147 K CB 1.442 nan 32.500 nan 0.000 1.154 147 K HN 0.694 nan 8.250 nan 0.000 0.425 148 W N 1.346 122.647 121.300 0.001 0.000 2.496 148 W HA 0.591 5.251 4.660 0.000 0.000 0.327 148 W C 0.230 176.739 176.519 -0.017 0.000 1.086 148 W CA -0.263 57.086 57.345 0.006 0.000 1.222 148 W CB 1.884 31.358 29.460 0.025 0.000 1.304 148 W HN 0.558 nan 8.180 nan 0.000 0.547 149 K N 3.474 124.014 120.400 0.234 0.000 2.471 149 K HA 0.504 4.824 4.320 0.000 0.000 0.252 149 K C -1.141 175.451 176.600 -0.013 0.000 0.938 149 K CA -0.575 55.752 56.287 0.066 0.000 0.796 149 K CB 1.690 34.183 32.500 -0.012 0.000 1.161 149 K HN 0.332 nan 8.250 nan 0.000 0.425 150 I N 3.598 124.078 120.570 -0.151 0.000 2.328 150 I HA 0.157 4.327 4.170 0.000 0.000 0.287 150 I C -0.476 175.408 176.117 -0.389 0.000 1.012 150 I CA -0.384 60.660 61.300 -0.427 0.000 1.195 150 I CB 1.307 38.994 38.000 -0.522 0.000 1.350 150 I HN 0.684 nan 8.210 nan 0.000 0.464 151 D N 5.086 125.274 120.400 -0.354 0.000 2.772 151 D HA -0.202 4.438 4.640 0.000 0.000 0.233 151 D C 1.121 177.331 176.300 -0.150 0.000 1.143 151 D CA 1.419 55.286 54.000 -0.222 0.000 0.700 151 D CB -1.266 39.423 40.800 -0.186 0.000 1.076 151 D HN 1.131 nan 8.370 nan 0.000 0.430 152 G N -1.571 107.148 108.800 -0.134 0.000 2.179 152 G HA2 -0.093 3.867 3.960 0.000 0.000 0.260 152 G HA3 -0.093 3.867 3.960 0.000 0.000 0.260 152 G C 0.424 175.281 174.900 -0.073 0.000 0.977 152 G CA 0.915 45.963 45.100 -0.088 0.000 0.641 152 G HN 1.317 nan 8.290 nan 0.000 0.533 153 S N -0.071 115.574 115.700 -0.091 0.000 2.451 153 S HA 0.734 5.204 4.470 0.000 0.000 0.301 153 S C -0.078 174.494 174.600 -0.046 0.000 1.116 153 S CA 0.729 58.888 58.200 -0.069 0.000 1.093 153 S CB 1.329 64.477 63.200 -0.086 0.000 1.017 153 S HN 1.126 nan 8.310 nan 0.000 0.482 154 E N 0.444 120.636 120.200 -0.014 0.000 2.436 154 E HA 0.412 4.762 4.350 0.000 0.000 0.262 154 E C -0.469 176.150 176.600 0.031 0.000 1.063 154 E CA 0.112 56.526 56.400 0.023 0.000 0.944 154 E CB 0.717 30.431 29.700 0.024 0.000 0.950 154 E HN 0.654 nan 8.360 nan 0.000 0.444 155 R N 1.668 122.215 120.500 0.079 0.000 2.512 155 R HA 0.249 4.589 4.340 0.000 0.000 0.291 155 R C 0.202 176.559 176.300 0.095 0.000 1.097 155 R CA -0.040 56.101 56.100 0.067 0.000 0.940 155 R CB 1.041 31.373 30.300 0.054 0.000 1.198 155 R HN 0.675 nan 8.270 nan 0.000 0.429 156 Q N 1.425 121.262 119.800 0.062 0.000 2.462 156 Q HA 0.240 4.580 4.340 0.000 0.000 0.224 156 Q C 0.428 176.449 176.000 0.036 0.000 0.911 156 Q CA 0.631 56.475 55.803 0.068 0.000 0.925 156 Q CB 0.191 28.966 28.738 0.061 0.000 1.063 156 Q HN 0.748 nan 8.270 nan 0.000 0.572 157 N N 0.781 119.492 118.700 0.019 0.000 2.412 157 N HA 0.302 5.042 4.740 0.000 0.000 0.254 157 N C 0.979 176.473 175.510 -0.027 0.000 1.232 157 N CA 0.639 53.691 53.050 0.003 0.000 0.880 157 N CB -0.300 38.190 38.487 0.006 0.000 1.076 157 N HN 0.460 nan 8.380 nan 0.000 0.458 158 G N -0.697 108.082 108.800 -0.035 0.000 2.176 158 G HA2 -0.145 3.815 3.960 0.000 0.000 0.253 158 G HA3 -0.145 3.815 3.960 0.000 0.000 0.253 158 G C 0.187 175.018 174.900 -0.115 0.000 0.979 158 G CA 0.433 45.490 45.100 -0.071 0.000 0.641 158 G HN 1.401 nan 8.290 nan 0.000 0.530 159 V N 1.017 120.881 119.914 -0.084 0.000 2.546 159 V HA 0.686 4.806 4.120 0.000 0.000 0.284 159 V C 0.527 176.604 176.094 -0.029 0.000 1.050 159 V CA -0.256 61.994 62.300 -0.082 0.000 0.981 159 V CB 1.806 33.651 31.823 0.036 0.000 0.990 159 V HN 0.465 nan 8.190 nan 0.000 0.474 160 L N 5.539 126.736 121.223 -0.044 0.000 2.446 160 L HA 0.560 4.900 4.340 0.000 0.000 0.268 160 L C -0.546 176.271 176.870 -0.088 0.000 0.975 160 L CA -0.177 54.636 54.840 -0.046 0.000 0.848 160 L CB 1.339 43.364 42.059 -0.056 0.000 1.225 160 L HN 0.727 nan 8.230 nan 0.000 0.410 161 N N 2.395 120.998 118.700 -0.162 0.000 2.443 161 N HA 0.703 5.443 4.740 0.000 0.000 0.293 161 N C -1.342 173.780 175.510 -0.647 0.000 1.159 161 N CA -0.670 52.113 53.050 -0.445 0.000 0.904 161 N CB 2.041 40.155 38.487 -0.623 0.000 1.214 161 N HN 0.370 nan 8.380 nan 0.000 0.513 162 S N 0.343 115.545 115.700 -0.829 0.000 2.533 162 S HA 0.516 4.986 4.470 0.000 0.000 0.271 162 S C -2.031 172.314 174.600 -0.425 0.000 1.143 162 S CA -0.682 57.237 58.200 -0.468 0.000 0.891 162 S CB 0.702 63.832 63.200 -0.117 0.000 1.105 162 S HN 0.540 nan 8.310 nan 0.000 0.468 163 W N 2.371 123.754 121.300 0.138 0.000 2.864 163 W HA 0.422 5.082 4.660 0.000 0.000 0.343 163 W C -0.075 176.523 176.519 0.131 0.000 1.109 163 W CA -0.958 56.484 57.345 0.163 0.000 1.192 163 W CB 1.558 31.124 29.460 0.178 0.000 1.426 163 W HN 0.741 nan 8.180 nan 0.000 0.529 164 T N -1.281 113.482 114.554 0.348 0.000 2.928 164 T HA 0.185 4.535 4.350 0.000 0.000 0.284 164 T C -0.238 174.604 174.700 0.237 0.000 1.008 164 T CA -0.529 61.700 62.100 0.216 0.000 1.057 164 T CB 2.299 71.228 68.868 0.102 0.000 1.018 164 T HN 0.183 nan 8.240 nan 0.000 0.493 165 D N 0.124 120.616 120.400 0.154 0.000 2.398 165 D HA 0.089 4.729 4.640 0.000 0.000 0.247 165 D C 0.224 176.467 176.300 -0.095 0.000 1.227 165 D CA -0.466 53.622 54.000 0.146 0.000 0.980 165 D CB 0.817 41.683 40.800 0.111 0.000 1.106 165 D HN 0.705 nan 8.370 nan 0.000 0.493 166 Q N 1.030 120.658 119.800 -0.286 0.000 2.320 166 Q HA -0.088 4.252 4.340 0.000 0.000 0.311 166 Q C -0.788 175.017 176.000 -0.325 0.000 1.083 166 Q CA 0.341 55.751 55.803 -0.655 0.000 1.001 166 Q CB 0.273 28.741 28.738 -0.450 0.000 1.074 166 Q HN 0.289 nan 8.270 nan 0.000 0.379 167 D N 1.402 121.601 120.400 -0.335 0.000 2.389 167 D HA -0.010 4.630 4.640 0.000 0.000 0.247 167 D C 0.840 177.044 176.300 -0.160 0.000 1.128 167 D CA 0.487 54.370 54.000 -0.195 0.000 0.884 167 D CB 0.940 41.632 40.800 -0.180 0.000 1.194 167 D HN 0.586 nan 8.370 nan 0.000 0.441 168 S N 2.039 117.676 115.700 -0.104 0.000 2.423 168 S HA -0.143 4.328 4.470 0.000 0.000 0.231 168 S C 1.949 176.499 174.600 -0.083 0.000 1.014 168 S CA 1.124 59.277 58.200 -0.079 0.000 0.965 168 S CB -0.401 62.772 63.200 -0.044 0.000 0.785 168 S HN 0.533 nan 8.310 nan 0.000 0.495 169 K N 2.085 122.434 120.400 -0.085 0.000 2.108 169 K HA 0.097 4.417 4.320 0.000 0.000 0.204 169 K C 1.554 178.096 176.600 -0.096 0.000 1.036 169 K CA 1.184 57.425 56.287 -0.077 0.000 0.965 169 K CB -1.169 31.294 32.500 -0.062 0.000 0.804 169 K HN 0.708 nan 8.250 nan 0.000 0.454 170 D N -1.683 118.650 120.400 -0.112 0.000 2.398 170 D HA 0.139 4.779 4.640 0.000 0.000 0.210 170 D C 0.101 176.301 176.300 -0.168 0.000 1.094 170 D CA 0.739 54.667 54.000 -0.120 0.000 0.839 170 D CB 0.383 41.127 40.800 -0.093 0.000 0.963 170 D HN 0.158 nan 8.370 nan 0.000 0.506 171 S N -0.960 114.616 115.700 -0.206 0.000 3.476 171 S HA -0.198 4.272 4.470 0.000 0.000 0.309 171 S C 0.615 175.039 174.600 -0.294 0.000 1.222 171 S CA 1.131 59.166 58.200 -0.275 0.000 0.922 171 S CB -2.695 60.325 63.200 -0.301 0.000 1.023 171 S HN 0.849 nan 8.310 nan 0.000 0.591 172 T N -1.393 113.005 114.554 -0.259 0.000 2.897 172 T HA 0.743 5.093 4.350 0.000 0.000 0.278 172 T C -0.233 174.179 174.700 -0.481 0.000 0.981 172 T CA -0.658 61.320 62.100 -0.203 0.000 0.973 172 T CB 0.950 69.754 68.868 -0.108 0.000 1.092 172 T HN 0.174 nan 8.240 nan 0.000 0.543 173 Y N -0.720 119.380 120.300 -0.334 0.000 2.528 173 Y HA 0.672 5.222 4.550 0.000 0.000 0.335 173 Y C 0.585 176.007 175.900 -0.798 0.000 1.093 173 Y CA -0.795 57.001 58.100 -0.507 0.000 1.134 173 Y CB 2.506 40.631 38.460 -0.557 0.000 1.253 173 Y HN 0.751 nan 8.280 nan 0.000 0.478 174 S N 1.965 117.532 115.700 -0.221 0.000 2.588 174 S HA 0.680 5.150 4.470 0.000 0.000 0.275 174 S C -1.365 173.418 174.600 0.304 0.000 1.130 174 S CA -0.872 57.335 58.200 0.012 0.000 0.855 174 S CB 1.973 65.199 63.200 0.043 0.000 1.116 174 S HN 0.645 nan 8.310 nan 0.000 0.472 175 M N 1.871 121.725 119.600 0.423 0.000 2.501 175 M HA 0.607 5.087 4.480 0.000 0.000 0.293 175 M C -1.338 175.083 176.300 0.202 0.000 1.192 175 M CA -0.318 55.141 55.300 0.265 0.000 0.886 175 M CB 2.150 34.930 32.600 0.300 0.000 1.710 175 M HN 0.626 nan 8.290 nan 0.000 0.457 176 S N 1.565 117.291 115.700 0.042 0.000 2.500 176 S HA 0.739 5.209 4.470 0.000 0.000 0.301 176 S C -1.507 173.027 174.600 -0.112 0.000 1.092 176 S CA -0.452 57.774 58.200 0.042 0.000 1.030 176 S CB 1.757 65.034 63.200 0.127 0.000 1.031 176 S HN 0.696 nan 8.310 nan 0.000 0.483 177 S N 2.797 118.464 115.700 -0.056 0.000 2.672 177 S HA 0.666 5.136 4.470 0.000 0.000 0.291 177 S C -1.299 173.408 174.600 0.178 0.000 1.145 177 S CA -0.384 57.858 58.200 0.071 0.000 1.013 177 S CB 1.320 64.625 63.200 0.175 0.000 1.017 177 S HN 0.722 nan 8.310 nan 0.000 0.487 178 T N 5.024 119.605 114.554 0.046 0.000 2.847 178 T HA 0.414 4.764 4.350 0.000 0.000 0.291 178 T C -0.910 173.617 174.700 -0.290 0.000 0.998 178 T CA -0.378 61.660 62.100 -0.103 0.000 0.967 178 T CB 0.967 69.760 68.868 -0.125 0.000 0.954 178 T HN 0.556 nan 8.240 nan 0.000 0.441 179 L N 4.257 125.085 121.223 -0.658 0.000 2.257 179 L HA 0.583 4.923 4.340 0.000 0.000 0.290 179 L C -0.265 176.332 176.870 -0.455 0.000 1.044 179 L CA 0.330 54.706 54.840 -0.774 0.000 0.810 179 L CB 0.815 42.005 42.059 -1.449 0.000 1.193 179 L HN 0.527 nan 8.230 nan 0.000 0.425 180 T N 6.772 121.153 114.554 -0.290 0.000 2.772 180 T HA 0.581 4.931 4.350 0.000 0.000 0.288 180 T C -0.154 174.463 174.700 -0.138 0.000 0.994 180 T CA -0.333 61.645 62.100 -0.202 0.000 0.951 180 T CB 0.599 69.378 68.868 -0.149 0.000 0.933 180 T HN 0.451 nan 8.240 nan 0.000 0.447 181 L N 2.156 123.310 121.223 -0.115 0.000 2.304 181 L HA 0.641 4.981 4.340 0.000 0.000 0.268 181 L C 1.229 178.084 176.870 -0.025 0.000 1.010 181 L CA -1.360 53.461 54.840 -0.032 0.000 0.813 181 L CB 1.235 43.324 42.059 0.050 0.000 1.315 181 L HN 0.602 nan 8.230 nan 0.000 0.445 182 T N -3.044 111.518 114.554 0.013 0.000 2.813 182 T HA 0.069 4.419 4.350 0.000 0.000 0.297 182 T C 0.846 175.578 174.700 0.053 0.000 1.036 182 T CA -0.414 61.697 62.100 0.019 0.000 1.044 182 T CB 1.195 70.079 68.868 0.026 0.000 0.993 182 T HN 0.707 nan 8.240 nan 0.000 0.535 183 K N 0.219 120.647 120.400 0.047 0.000 2.057 183 K HA -0.162 4.158 4.320 0.000 0.000 0.207 183 K C 1.610 178.278 176.600 0.113 0.000 1.049 183 K CA 1.717 58.058 56.287 0.090 0.000 0.931 183 K CB -0.387 32.148 32.500 0.059 0.000 0.714 183 K HN 0.633 nan 8.250 nan 0.000 0.440 184 D N 0.701 121.141 120.400 0.068 0.000 2.158 184 D HA -0.163 4.478 4.640 0.000 0.000 0.197 184 D C 1.652 177.984 176.300 0.054 0.000 0.995 184 D CA 1.226 55.255 54.000 0.047 0.000 0.846 184 D CB 0.085 40.901 40.800 0.027 0.000 0.941 184 D HN 0.343 nan 8.370 nan 0.000 0.456 185 E N -1.353 118.903 120.200 0.093 0.000 2.170 185 E HA -0.128 4.222 4.350 0.000 0.000 0.191 185 E C 1.638 178.376 176.600 0.229 0.000 0.981 185 E CA 0.084 56.560 56.400 0.127 0.000 0.830 185 E CB 0.019 29.807 29.700 0.147 0.000 0.775 185 E HN 0.327 nan 8.360 nan 0.000 0.470 186 Y N 1.998 122.367 120.300 0.115 0.000 2.274 186 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 186 Y C 1.776 177.766 175.900 0.150 0.000 1.145 186 Y CA 1.273 59.468 58.100 0.159 0.000 1.203 186 Y CB 0.236 38.710 38.460 0.023 0.000 0.984 186 Y HN -0.042 nan 8.280 nan 0.000 0.533 187 E N -0.054 120.154 120.200 0.013 0.000 2.427 187 E HA -0.088 4.262 4.350 0.000 0.000 0.196 187 E C 2.048 178.563 176.600 -0.141 0.000 1.028 187 E CA 0.451 56.796 56.400 -0.091 0.000 0.864 187 E CB -0.114 29.576 29.700 -0.016 0.000 0.813 187 E HN 0.550 nan 8.360 nan 0.000 0.514 188 R N -0.222 120.158 120.500 -0.200 0.000 2.153 188 R HA 0.013 4.353 4.340 0.000 0.000 0.218 188 R C 0.719 176.700 176.300 -0.532 0.000 1.072 188 R CA 0.707 56.558 56.100 -0.415 0.000 0.990 188 R CB 0.277 30.203 30.300 -0.622 0.000 0.889 188 R HN 0.183 nan 8.270 nan 0.000 0.452 189 H N -1.957 117.079 119.070 -0.057 0.000 2.737 189 H HA 0.178 4.734 4.556 0.000 0.000 0.358 189 H C 0.101 175.347 175.328 -0.138 0.000 1.187 189 H CA -0.654 55.316 56.048 -0.129 0.000 1.221 189 H CB 1.633 31.259 29.762 -0.227 0.000 1.799 189 H HN -0.014 nan 8.280 nan 0.000 0.568 190 N N 0.195 118.857 118.700 -0.063 0.000 2.724 190 N HA -0.077 4.663 4.740 0.000 0.000 0.226 190 N C 0.102 175.531 175.510 -0.135 0.000 1.030 190 N CA 0.268 53.279 53.050 -0.066 0.000 1.038 190 N CB 0.578 39.032 38.487 -0.056 0.000 1.475 190 N HN 0.480 nan 8.380 nan 0.000 0.472 191 S N 0.042 115.583 115.700 -0.265 0.000 2.513 191 S HA 0.345 4.815 4.470 0.000 0.000 0.276 191 S C -1.241 173.044 174.600 -0.525 0.000 1.254 191 S CA -0.534 57.488 58.200 -0.298 0.000 1.053 191 S CB 0.460 63.542 63.200 -0.196 0.000 0.958 191 S HN 0.247 nan 8.310 nan 0.000 0.491 192 Y N 1.767 121.824 120.300 -0.405 0.000 2.326 192 Y HA 0.498 5.048 4.550 0.000 0.000 0.329 192 Y C 0.575 176.396 175.900 -0.132 0.000 0.973 192 Y CA -0.563 57.383 58.100 -0.256 0.000 1.162 192 Y CB 2.307 40.554 38.460 -0.356 0.000 1.147 192 Y HN 0.920 nan 8.280 nan 0.000 0.456 193 T N -0.579 114.047 114.554 0.121 0.000 2.876 193 T HA 0.460 4.810 4.350 0.000 0.000 0.289 193 T C -1.038 173.607 174.700 -0.092 0.000 1.014 193 T CA -0.840 61.274 62.100 0.023 0.000 0.986 193 T CB 1.372 70.213 68.868 -0.045 0.000 1.021 193 T HN 0.742 nan 8.240 nan 0.000 0.458 194 c N 3.026 121.457 118.600 -0.282 0.000 2.258 194 c HA 0.818 5.388 4.570 0.000 0.000 0.321 194 c C 0.416 174.283 174.090 -0.373 0.000 1.168 194 c CA 0.219 56.159 56.329 -0.648 0.000 1.531 194 c CB -1.447 40.636 42.510 -0.712 0.000 2.095 194 c HN 1.199 nan 8.230 nan 0.000 0.449 195 E N 3.342 123.345 120.200 -0.330 0.000 2.200 195 E HA 0.650 5.001 4.350 0.000 0.000 0.283 195 E C -0.214 176.266 176.600 -0.200 0.000 1.015 195 E CA 0.034 56.312 56.400 -0.202 0.000 0.819 195 E CB 1.579 31.196 29.700 -0.140 0.000 1.081 195 E HN 1.548 nan 8.360 nan 0.000 0.397 196 A N 2.723 125.451 122.820 -0.154 0.000 2.291 196 A HA 0.660 4.981 4.320 0.000 0.000 0.311 196 A C 0.081 177.615 177.584 -0.085 0.000 1.224 196 A CA -0.531 51.423 52.037 -0.138 0.000 0.821 196 A CB 0.685 19.589 19.000 -0.160 0.000 1.172 196 A HN 0.561 nan 8.150 nan 0.000 0.494 197 T N 3.090 117.605 114.554 -0.065 0.000 2.744 197 T HA 0.514 4.864 4.350 0.000 0.000 0.291 197 T C -0.367 174.339 174.700 0.009 0.000 0.957 197 T CA -0.029 62.053 62.100 -0.030 0.000 1.002 197 T CB 0.322 69.168 68.868 -0.036 0.000 0.919 197 T HN 0.715 nan 8.240 nan 0.000 0.468 198 H N 1.946 120.957 119.070 -0.097 0.000 2.980 198 H HA 0.259 4.815 4.556 0.000 0.000 0.367 198 H C 0.539 175.835 175.328 -0.053 0.000 1.206 198 H CA -0.822 55.167 56.048 -0.099 0.000 1.126 198 H CB 1.928 31.611 29.762 -0.132 0.000 1.838 198 H HN 0.657 nan 8.280 nan 0.000 0.552 199 K N 0.186 120.259 120.400 -0.546 0.000 2.439 199 K HA -0.044 4.277 4.320 0.000 0.000 0.197 199 K C 0.961 177.488 176.600 -0.122 0.000 1.041 199 K CA 1.571 57.686 56.287 -0.286 0.000 0.970 199 K CB -0.051 32.270 32.500 -0.298 0.000 0.773 199 K HN 0.434 nan 8.250 nan 0.000 0.479 200 T N -1.478 113.081 114.554 0.008 0.000 3.160 200 T HA 0.007 4.357 4.350 0.000 0.000 0.257 200 T C 0.557 175.310 174.700 0.089 0.000 1.147 200 T CA 0.045 62.223 62.100 0.129 0.000 1.064 200 T CB -0.332 68.706 68.868 0.283 0.000 0.949 200 T HN 0.319 nan 8.240 nan 0.000 0.526 201 S N -1.450 114.284 115.700 0.056 0.000 2.570 201 S HA 0.453 4.923 4.470 0.000 0.000 0.270 201 S C 0.553 175.158 174.600 0.008 0.000 1.149 201 S CA -0.588 57.630 58.200 0.031 0.000 0.837 201 S CB 1.513 64.734 63.200 0.035 0.000 1.124 201 S HN -0.027 nan 8.310 nan 0.000 0.465 202 T N 1.900 116.455 114.554 0.003 0.000 2.643 202 T HA 0.062 4.412 4.350 0.000 0.000 0.264 202 T C 0.855 175.550 174.700 -0.009 0.000 1.045 202 T CA 1.487 63.583 62.100 -0.006 0.000 1.155 202 T CB -0.401 68.464 68.868 -0.005 0.000 0.863 202 T HN 0.665 nan 8.240 nan 0.000 0.420 203 S N 2.107 117.804 115.700 -0.006 0.000 2.562 203 S HA 0.381 4.852 4.470 0.000 0.000 0.275 203 S C -2.393 172.199 174.600 -0.012 0.000 1.281 203 S CA -1.196 56.998 58.200 -0.011 0.000 1.045 203 S CB 1.028 64.222 63.200 -0.010 0.000 0.962 203 S HN 0.155 nan 8.310 nan 0.000 0.503 204 P HA 0.099 nan 4.420 nan 0.000 0.266 204 P C -0.625 176.655 177.300 -0.032 0.000 1.195 204 P CA 0.041 63.122 63.100 -0.031 0.000 0.768 204 P CB 0.175 31.847 31.700 -0.046 0.000 0.838 205 I N 2.610 123.158 120.570 -0.037 0.000 2.421 205 I HA 0.041 4.211 4.170 0.000 0.000 0.291 205 I C -0.004 176.077 176.117 -0.060 0.000 1.089 205 I CA -0.143 61.133 61.300 -0.038 0.000 1.354 205 I CB 0.240 38.218 38.000 -0.036 0.000 1.413 205 I HN -0.014 nan 8.210 nan 0.000 0.513 206 V N 7.573 127.457 119.914 -0.050 0.000 2.370 206 V HA 0.383 4.503 4.120 0.000 0.000 0.279 206 V C 0.058 176.125 176.094 -0.046 0.000 1.029 206 V CA -0.767 61.497 62.300 -0.061 0.000 0.870 206 V CB 1.206 33.000 31.823 -0.049 0.000 0.984 206 V HN 0.515 nan 8.190 nan 0.000 0.451 207 K N 3.143 123.509 120.400 -0.055 0.000 2.345 207 K HA 0.766 5.086 4.320 0.000 0.000 0.255 207 K C -0.710 175.895 176.600 0.008 0.000 0.934 207 K CA -0.367 55.906 56.287 -0.024 0.000 0.801 207 K CB 2.198 34.679 32.500 -0.032 0.000 1.137 207 K HN 0.693 nan 8.250 nan 0.000 0.424 208 S N 1.395 117.126 115.700 0.052 0.000 2.697 208 S HA 0.799 5.269 4.470 0.000 0.000 0.289 208 S C -1.087 173.642 174.600 0.216 0.000 1.149 208 S CA -0.947 57.305 58.200 0.086 0.000 0.850 208 S CB 1.157 64.362 63.200 0.007 0.000 1.151 208 S HN 0.527 nan 8.310 nan 0.000 0.491 209 F N -2.216 117.789 119.950 0.092 0.000 2.604 209 F HA 0.758 5.286 4.527 0.000 0.000 0.316 209 F C -0.631 175.248 175.800 0.132 0.000 1.136 209 F CA -1.044 57.010 58.000 0.090 0.000 0.989 209 F CB 0.265 39.314 39.000 0.081 0.000 1.258 209 F HN 0.617 nan 8.300 nan 0.000 0.451 210 N N 2.350 121.131 118.700 0.135 0.000 2.520 210 N HA 0.274 5.014 4.740 0.000 0.000 0.273 210 N C 0.518 176.164 175.510 0.228 0.000 1.155 210 N CA -0.614 52.481 53.050 0.075 0.000 0.967 210 N CB 1.009 39.531 38.487 0.059 0.000 1.092 210 N HN 0.827 nan 8.380 nan 0.000 0.457 211 R N 0.542 121.144 120.500 0.169 0.000 2.323 211 R HA -0.034 4.306 4.340 0.000 0.000 0.198 211 R C 1.238 177.611 176.300 0.122 0.000 0.988 211 R CA 0.880 57.111 56.100 0.219 0.000 1.041 211 R CB -0.535 29.830 30.300 0.107 0.000 0.926 211 R HN 0.844 nan 8.270 nan 0.000 0.476 212 N N 1.109 119.861 118.700 0.087 0.000 2.597 212 N HA 0.103 4.843 4.740 0.000 0.000 0.269 212 N C -0.534 175.016 175.510 0.065 0.000 1.204 212 N CA 0.075 53.159 53.050 0.056 0.000 0.947 212 N CB 0.230 nan 38.487 nan 0.000 1.258 212 N HN 0.282 nan 8.380 nan 0.000 0.508 213 E N 0.000 120.254 120.200 0.089 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.448 56.400 0.080 0.000 0.976 213 E CB 0.000 29.755 29.700 0.092 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440