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 2ijo_1_B DATA FIRST_RESID 1 DATA SEQUENCE GGVLWXXXXX XXXKKGDTTT GVYRIMTRGL LGSYQAGAGV MVEGVFHTLW DATA SEQUENCE HTTKGAALMS GEGRLDPYWG SVKEDRLCYG GPWQLQHKWN GQDEVQMIVV DATA SEQUENCE EPGRNVKNVQ TKPGVFKTPE GEIGAVTLDF PTGTSGSPIV DKNGDVIGLY DATA SEQUENCE GNGVIMPNGS YISAIVQGER MDEPIP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.893 3.960 -0.112 0.000 0.244 1 G C 0.000 174.840 174.900 -0.101 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 2 G N -1.582 107.185 108.800 -0.054 0.000 2.766 2 G HA2 0.970 4.862 3.960 -0.112 0.000 0.288 2 G HA3 0.970 4.862 3.960 -0.112 0.000 0.288 2 G C -1.186 173.652 174.900 -0.102 0.000 1.408 2 G CA 0.041 45.083 45.100 -0.098 0.000 0.852 2 G HN 1.309 nan 8.290 nan 0.000 0.487 3 V N -1.743 118.055 119.914 -0.194 0.000 2.733 3 V HA 0.892 4.945 4.120 -0.112 0.000 0.306 3 V C -0.168 175.905 176.094 -0.034 0.000 1.084 3 V CA -0.701 61.542 62.300 -0.096 0.000 0.905 3 V CB 1.126 32.886 31.823 -0.106 0.000 1.010 3 V HN 1.692 nan 8.190 nan 0.000 0.424 4 L N 2.836 124.078 121.223 0.032 0.000 2.331 4 L HA 1.020 5.293 4.340 -0.112 0.000 0.275 4 L C 0.678 177.500 176.870 -0.080 0.000 1.022 4 L CA 0.012 54.856 54.840 0.006 0.000 0.812 4 L CB 0.302 42.359 42.059 -0.002 0.000 1.257 4 L HN 3.022 nan 8.230 nan 0.000 0.435 15 K N 1.728 122.127 120.400 -0.003 0.000 2.297 15 K HA 0.554 4.806 4.320 -0.112 0.000 0.286 15 K C 0.311 176.899 176.600 -0.020 0.000 1.053 15 K CA 0.152 56.436 56.287 -0.005 0.000 0.940 15 K CB 0.812 33.313 32.500 0.001 0.000 1.019 15 K HN 0.687 nan 8.250 nan 0.000 0.475 16 G N 2.626 111.405 108.800 -0.036 0.000 2.599 16 G HA2 0.040 3.933 3.960 -0.112 0.000 0.264 16 G HA3 0.040 3.933 3.960 -0.112 0.000 0.264 16 G C -0.684 174.181 174.900 -0.058 0.000 1.200 16 G CA -0.546 44.519 45.100 -0.059 0.000 0.896 16 G HN 0.791 nan 8.290 nan 0.000 0.536 17 D N -2.075 118.291 120.400 -0.057 0.000 2.423 17 D HA 0.250 4.823 4.640 -0.112 0.000 0.238 17 D C 1.177 177.443 176.300 -0.056 0.000 1.142 17 D CA 0.660 54.642 54.000 -0.031 0.000 0.884 17 D CB 0.810 41.612 40.800 0.004 0.000 1.199 17 D HN 0.355 nan 8.370 nan 0.000 0.438 18 T N -1.002 113.541 114.554 -0.018 0.000 3.393 18 T HA 0.177 4.460 4.350 -0.112 0.000 0.298 18 T C 0.077 174.808 174.700 0.050 0.000 1.004 18 T CA -0.615 61.470 62.100 -0.025 0.000 0.956 18 T CB -0.574 68.279 68.868 -0.025 0.000 1.182 18 T HN 0.262 nan 8.240 nan 0.000 0.497 19 T N 4.042 118.661 114.554 0.109 0.000 2.866 19 T HA 0.141 4.424 4.350 -0.112 0.000 0.293 19 T C 0.560 175.376 174.700 0.194 0.000 1.005 19 T CA 0.482 62.657 62.100 0.125 0.000 1.162 19 T CB 0.314 69.247 68.868 0.108 0.000 0.968 19 T HN 0.431 nan 8.240 nan 0.000 0.530 20 T N 3.631 118.259 114.554 0.124 0.000 2.933 20 T HA 0.439 4.722 4.350 -0.112 0.000 0.306 20 T C 0.868 175.666 174.700 0.163 0.000 1.045 20 T CA 0.564 62.743 62.100 0.131 0.000 1.143 20 T CB 0.183 69.089 68.868 0.064 0.000 1.003 20 T HN 1.030 nan 8.240 nan 0.000 0.540 21 G N 1.028 109.958 108.800 0.216 0.000 2.359 21 G HA2 0.308 4.201 3.960 -0.112 0.000 0.293 21 G HA3 0.308 4.201 3.960 -0.112 0.000 0.293 21 G C -1.482 173.576 174.900 0.264 0.000 1.300 21 G CA -0.937 44.257 45.100 0.157 0.000 0.888 21 G HN 0.706 nan 8.290 nan 0.000 0.541 22 V N 0.660 120.636 119.914 0.103 0.000 2.439 22 V HA 0.648 4.701 4.120 -0.112 0.000 0.282 22 V C -0.519 175.637 176.094 0.103 0.000 1.039 22 V CA -0.197 62.194 62.300 0.150 0.000 0.913 22 V CB 0.712 32.555 31.823 0.034 0.000 0.983 22 V HN 0.609 nan 8.190 nan 0.000 0.460 23 Y N 3.080 123.455 120.300 0.126 0.000 2.562 23 Y HA 0.646 5.128 4.550 -0.115 0.000 0.343 23 Y C 0.453 176.409 175.900 0.092 0.000 1.025 23 Y CA -1.092 57.067 58.100 0.097 0.000 1.082 23 Y CB 2.093 40.613 38.460 0.101 0.000 1.264 23 Y HN 0.427 nan 8.280 nan 0.000 0.478 24 R N 1.918 122.524 120.500 0.178 0.000 2.460 24 R HA 0.542 4.815 4.340 -0.112 0.000 0.303 24 R C -1.309 175.046 176.300 0.092 0.000 0.968 24 R CA -0.653 55.511 56.100 0.106 0.000 0.889 24 R CB 1.327 31.646 30.300 0.032 0.000 1.123 24 R HN 0.553 nan 8.270 nan 0.000 0.455 25 I N 4.714 125.334 120.570 0.083 0.000 2.297 25 I HA 0.221 4.323 4.170 -0.112 0.000 0.291 25 I C 0.025 176.114 176.117 -0.046 0.000 1.033 25 I CA -0.303 61.008 61.300 0.019 0.000 1.253 25 I CB 0.911 38.951 38.000 0.068 0.000 1.396 25 I HN 0.337 nan 8.210 nan 0.000 0.476 26 M N 4.618 124.159 119.600 -0.098 0.000 2.573 26 M HA 0.570 4.983 4.480 -0.112 0.000 0.309 26 M C -0.033 176.129 176.300 -0.229 0.000 1.202 26 M CA -0.391 54.812 55.300 -0.163 0.000 0.975 26 M CB 1.626 34.152 32.600 -0.124 0.000 1.600 26 M HN 0.495 nan 8.290 nan 0.000 0.479 27 T N 0.240 114.571 114.554 -0.371 0.000 2.739 27 T HA 0.558 4.841 4.350 -0.112 0.000 0.303 27 T C -1.538 172.927 174.700 -0.392 0.000 1.389 27 T CA -0.742 61.143 62.100 -0.358 0.000 1.001 27 T CB 2.024 70.664 68.868 -0.379 0.000 1.436 27 T HN 0.683 nan 8.240 nan 0.000 0.500 28 R N 0.458 120.843 120.500 -0.193 0.000 2.562 28 R HA 0.635 4.907 4.340 -0.112 0.000 0.298 28 R C 0.055 176.412 176.300 0.095 0.000 0.961 28 R CA -0.784 55.291 56.100 -0.042 0.000 0.881 28 R CB 1.894 32.186 30.300 -0.013 0.000 1.159 28 R HN 0.748 nan 8.270 nan 0.000 0.450 29 G N 1.015 109.962 108.800 0.245 0.000 2.491 29 G HA2 0.238 4.130 3.960 -0.112 0.000 0.327 29 G HA3 0.238 4.130 3.960 -0.112 0.000 0.327 29 G C 0.557 175.526 174.900 0.114 0.000 1.189 29 G CA -0.641 44.601 45.100 0.237 0.000 0.956 29 G HN 0.530 nan 8.290 nan 0.000 0.491 30 L N -0.183 121.086 121.223 0.076 0.000 2.351 30 L HA 0.100 4.372 4.340 -0.112 0.000 0.220 30 L C 1.008 177.903 176.870 0.041 0.000 1.127 30 L CA 1.578 56.446 54.840 0.046 0.000 0.786 30 L CB -0.264 41.814 42.059 0.033 0.000 0.914 30 L HN 0.381 nan 8.230 nan 0.000 0.443 31 L N 0.162 121.415 121.223 0.049 0.000 2.783 31 L HA 0.657 4.929 4.340 -0.112 0.000 0.265 31 L C 0.141 177.042 176.870 0.052 0.000 1.398 31 L CA -0.168 54.694 54.840 0.037 0.000 0.802 31 L CB 0.002 42.071 42.059 0.016 0.000 1.126 31 L HN 0.200 nan 8.230 nan 0.000 0.529 32 G N -0.284 108.561 108.800 0.075 0.000 2.406 32 G HA2 -0.036 3.856 3.960 -0.112 0.000 0.680 32 G HA3 -0.036 3.856 3.960 -0.112 0.000 0.680 32 G C -1.340 173.656 174.900 0.160 0.000 1.338 32 G CA -0.686 44.471 45.100 0.094 0.000 0.941 32 G HN 0.053 nan 8.290 nan 0.000 0.633 33 S N -0.244 115.533 115.700 0.128 0.000 2.489 33 S HA 0.914 5.317 4.470 -0.112 0.000 0.291 33 S C -0.467 174.240 174.600 0.178 0.000 1.151 33 S CA -0.058 58.200 58.200 0.095 0.000 1.082 33 S CB 0.654 63.865 63.200 0.019 0.000 1.019 33 S HN 1.738 nan 8.310 nan 0.000 0.492 34 Y N 1.085 121.387 120.300 0.003 0.000 2.670 34 Y HA 0.517 5.072 4.550 0.008 0.000 0.334 34 Y C -0.837 175.069 175.900 0.011 0.000 1.185 34 Y CA -1.245 56.859 58.100 0.007 0.000 1.053 34 Y CB 0.772 39.238 38.460 0.010 0.000 1.298 34 Y HN 0.505 nan 8.280 nan 0.000 0.459 35 Q N 1.271 121.154 119.800 0.139 0.000 2.294 35 Q HA 0.599 4.871 4.340 -0.112 0.000 0.257 35 Q C 0.015 176.101 176.000 0.144 0.000 0.955 35 Q CA 0.291 56.131 55.803 0.062 0.000 0.936 35 Q CB 1.534 30.323 28.738 0.085 0.000 1.188 35 Q HN 0.980 nan 8.270 nan 0.000 0.420 36 A N 3.444 126.277 122.820 0.022 0.000 2.044 36 A HA 0.441 4.694 4.320 -0.112 0.000 0.213 36 A C 0.728 178.386 177.584 0.123 0.000 1.169 36 A CA 1.021 53.121 52.037 0.105 0.000 0.724 36 A CB 0.330 19.335 19.000 0.008 0.000 0.840 36 A HN 0.860 nan 8.150 nan 0.000 0.463 37 G N -2.484 106.374 108.800 0.097 0.000 2.450 37 G HA2 0.643 4.535 3.960 -0.112 0.000 0.273 37 G HA3 0.643 4.535 3.960 -0.112 0.000 0.273 37 G C -0.949 174.022 174.900 0.118 0.000 1.221 37 G CA 0.226 45.397 45.100 0.117 0.000 0.900 37 G HN 1.266 nan 8.290 nan 0.000 0.483 38 A N -2.395 120.507 122.820 0.135 0.000 2.515 38 A HA 1.099 5.351 4.320 -0.112 0.000 0.299 38 A C -0.064 177.621 177.584 0.168 0.000 1.179 38 A CA 0.406 52.547 52.037 0.173 0.000 0.656 38 A CB 1.254 20.331 19.000 0.128 0.000 1.306 38 A HN 2.566 nan 8.150 nan 0.000 0.459 39 G N -2.040 106.878 108.800 0.197 0.000 2.430 39 G HA2 0.637 4.530 3.960 -0.112 0.000 0.300 39 G HA3 0.637 4.530 3.960 -0.112 0.000 0.300 39 G C -2.003 172.931 174.900 0.058 0.000 1.330 39 G CA 0.269 45.312 45.100 -0.096 0.000 0.813 39 G HN 1.855 nan 8.290 nan 0.000 0.487 40 V N 0.080 119.901 119.914 -0.154 0.000 2.709 40 V HA 0.774 4.827 4.120 -0.112 0.000 0.308 40 V C -0.918 175.260 176.094 0.140 0.000 1.062 40 V CA -0.841 61.505 62.300 0.076 0.000 0.901 40 V CB 1.789 33.596 31.823 -0.025 0.000 1.003 40 V HN 0.935 nan 8.190 nan 0.000 0.425 41 M N 7.323 127.090 119.600 0.280 0.000 2.080 41 M HA 0.677 5.089 4.480 -0.112 0.000 0.350 41 M C -1.446 174.945 176.300 0.152 0.000 1.173 41 M CA 0.110 55.543 55.300 0.221 0.000 1.052 41 M CB 1.024 33.704 32.600 0.133 0.000 1.577 41 M HN 0.412 nan 8.290 nan 0.000 0.455 42 V N 5.046 125.047 119.914 0.146 0.000 2.623 42 V HA 0.346 4.398 4.120 -0.112 0.000 0.304 42 V C -0.281 175.861 176.094 0.081 0.000 1.054 42 V CA -0.785 61.555 62.300 0.067 0.000 0.882 42 V CB 1.803 33.583 31.823 -0.072 0.000 1.002 42 V HN 0.915 nan 8.190 nan 0.000 0.424 43 E N 3.211 123.434 120.200 0.038 0.000 2.297 43 E HA -0.275 4.008 4.350 -0.112 0.000 0.228 43 E C 1.210 177.817 176.600 0.012 0.000 1.213 43 E CA 0.653 57.066 56.400 0.022 0.000 0.712 43 E CB -1.095 28.614 29.700 0.015 0.000 1.202 43 E HN 1.603 nan 8.360 nan 0.000 0.376 44 G N -1.481 107.328 108.800 0.015 0.000 2.168 44 G HA2 -0.350 3.543 3.960 -0.112 0.000 0.263 44 G HA3 -0.350 3.543 3.960 -0.112 0.000 0.263 44 G C 0.264 175.150 174.900 -0.023 0.000 0.977 44 G CA 0.386 45.484 45.100 -0.004 0.000 0.659 44 G HN 0.407 nan 8.290 nan 0.000 0.533 45 V N 0.338 120.240 119.914 -0.019 0.000 2.604 45 V HA 0.694 4.746 4.120 -0.112 0.000 0.305 45 V C -0.389 175.631 176.094 -0.123 0.000 1.043 45 V CA -1.060 61.169 62.300 -0.118 0.000 0.888 45 V CB 1.871 33.531 31.823 -0.272 0.000 0.995 45 V HN 0.322 nan 8.190 nan 0.000 0.429 46 F N 4.474 124.254 119.950 -0.283 0.000 2.405 46 F HA 0.650 5.108 4.527 -0.115 0.000 0.355 46 F C -0.002 175.650 175.800 -0.246 0.000 1.121 46 F CA -0.353 57.510 58.000 -0.228 0.000 1.112 46 F CB 0.536 39.370 39.000 -0.277 0.000 1.126 46 F HN 0.579 nan 8.300 nan 0.000 0.481 47 H N 2.890 121.538 119.070 -0.704 0.000 2.492 47 H HA 0.678 5.166 4.556 -0.113 0.000 0.345 47 H C 0.104 175.032 175.328 -0.666 0.000 1.136 47 H CA -0.627 55.059 56.048 -0.604 0.000 1.202 47 H CB 1.927 31.210 29.762 -0.798 0.000 1.524 47 H HN 0.669 nan 8.280 nan 0.000 0.506 48 T N 1.057 115.535 114.554 -0.127 0.000 2.661 48 T HA 0.417 4.699 4.350 -0.112 0.000 0.305 48 T C -1.438 173.336 174.700 0.123 0.000 1.441 48 T CA -0.825 61.223 62.100 -0.086 0.000 0.999 48 T CB 0.630 69.382 68.868 -0.193 0.000 1.650 48 T HN 0.409 nan 8.240 nan 0.000 0.489 49 L N 2.203 123.441 121.223 0.025 0.000 2.375 49 L HA 0.330 4.603 4.340 -0.112 0.000 0.271 49 L C 1.513 178.369 176.870 -0.024 0.000 1.107 49 L CA -0.841 53.993 54.840 -0.009 0.000 0.806 49 L CB 0.928 42.843 42.059 -0.240 0.000 1.146 49 L HN 0.765 nan 8.230 nan 0.000 0.447 50 W N 3.682 124.934 121.300 -0.078 0.000 2.321 50 W HA -0.216 4.377 4.660 -0.111 0.000 0.306 50 W C 2.137 178.651 176.519 -0.008 0.000 1.217 50 W CA 2.170 59.486 57.345 -0.047 0.000 1.257 50 W CB -0.216 29.208 29.460 -0.061 0.000 1.145 50 W HN 0.848 nan 8.180 nan 0.000 0.509 51 H N -0.018 119.199 119.070 0.245 0.000 2.559 51 H HA -0.049 4.438 4.556 -0.115 0.000 0.273 51 H C 1.751 177.110 175.328 0.051 0.000 1.000 51 H CA 1.570 57.714 56.048 0.161 0.000 1.195 51 H CB -0.656 29.223 29.762 0.195 0.000 1.368 51 H HN 0.091 nan 8.280 nan 0.000 0.592 52 T N -0.814 113.677 114.554 -0.105 0.000 2.937 52 T HA -0.096 4.187 4.350 -0.112 0.000 0.260 52 T C 1.985 176.679 174.700 -0.011 0.000 1.051 52 T CA 1.421 63.523 62.100 0.003 0.000 1.141 52 T CB -0.361 68.493 68.868 -0.022 0.000 0.879 52 T HN 0.510 nan 8.240 nan 0.000 0.459 53 T N -2.261 112.234 114.554 -0.099 0.000 2.958 53 T HA 0.293 4.576 4.350 -0.112 0.000 0.256 53 T C 0.561 175.105 174.700 -0.260 0.000 0.983 53 T CA -0.330 61.704 62.100 -0.110 0.000 0.924 53 T CB 0.005 68.866 68.868 -0.012 0.000 1.136 53 T HN 0.152 nan 8.240 nan 0.000 0.506 54 K N 1.232 121.307 120.400 -0.543 0.000 3.069 54 K HA -0.174 4.078 4.320 -0.112 0.000 0.267 54 K C 1.144 177.182 176.600 -0.937 0.000 1.082 54 K CA 0.832 56.630 56.287 -0.814 0.000 0.782 54 K CB -2.392 29.980 32.500 -0.214 0.000 1.230 54 K HN 1.247 nan 8.250 nan 0.000 0.488 55 G N -1.388 106.785 108.800 -1.045 0.000 2.148 55 G HA2 -0.289 3.604 3.960 -0.112 0.000 0.254 55 G HA3 -0.289 3.604 3.960 -0.112 0.000 0.254 55 G C 0.360 175.106 174.900 -0.258 0.000 0.981 55 G CA 0.929 45.611 45.100 -0.697 0.000 0.670 55 G HN 1.031 nan 8.290 nan 0.000 0.528 56 A N -0.124 122.614 122.820 -0.135 0.000 2.366 56 A HA 0.853 5.106 4.320 -0.112 0.000 0.249 56 A C 1.048 178.705 177.584 0.123 0.000 1.084 56 A CA 0.893 52.919 52.037 -0.018 0.000 0.794 56 A CB 0.474 19.457 19.000 -0.027 0.000 1.034 56 A HN 2.082 nan 8.150 nan 0.000 0.491 57 A N 0.601 123.481 122.820 0.099 0.000 2.366 57 A HA 0.603 4.856 4.320 -0.112 0.000 0.249 57 A C -0.201 177.414 177.584 0.051 0.000 1.084 57 A CA -0.055 52.074 52.037 0.152 0.000 0.794 57 A CB -0.030 19.014 19.000 0.074 0.000 1.034 57 A HN 0.823 nan 8.150 nan 0.000 0.491 58 L N 1.652 122.854 121.223 -0.034 0.000 2.370 58 L HA 0.438 4.710 4.340 -0.112 0.000 0.266 58 L C -0.400 176.364 176.870 -0.177 0.000 1.002 58 L CA -0.815 53.912 54.840 -0.189 0.000 0.818 58 L CB 1.908 43.700 42.059 -0.445 0.000 1.325 58 L HN 0.571 nan 8.230 nan 0.000 0.418 59 M N 1.667 121.169 119.600 -0.164 0.000 2.249 59 M HA 0.296 4.709 4.480 -0.112 0.000 0.351 59 M C -0.106 176.085 176.300 -0.182 0.000 1.180 59 M CA 0.135 55.354 55.300 -0.135 0.000 1.127 59 M CB 1.238 33.780 32.600 -0.097 0.000 1.546 59 M HN 0.520 nan 8.290 nan 0.000 0.461 60 S N 2.097 117.703 115.700 -0.157 0.000 2.652 60 S HA 0.612 5.014 4.470 -0.112 0.000 0.252 60 S C 0.344 174.893 174.600 -0.086 0.000 1.219 60 S CA 0.401 58.504 58.200 -0.161 0.000 1.151 60 S CB 0.107 63.162 63.200 -0.241 0.000 1.080 60 S HN 1.131 nan 8.310 nan 0.000 0.481 61 G N 4.786 113.552 108.800 -0.057 0.000 2.565 61 G HA2 -0.268 3.624 3.960 -0.112 0.000 0.295 61 G HA3 -0.268 3.624 3.960 -0.112 0.000 0.295 61 G C 0.536 175.413 174.900 -0.039 0.000 1.165 61 G CA 0.577 45.655 45.100 -0.036 0.000 0.977 61 G HN 0.600 nan 8.290 nan 0.000 0.546 62 E N 1.806 121.987 120.200 -0.032 0.000 2.318 62 E HA 0.216 4.499 4.350 -0.112 0.000 0.193 62 E C 1.559 178.140 176.600 -0.031 0.000 0.998 62 E CA 0.940 57.323 56.400 -0.028 0.000 0.859 62 E CB 0.081 29.769 29.700 -0.020 0.000 0.812 62 E HN 0.719 nan 8.360 nan 0.000 0.492 63 G N 0.482 109.260 108.800 -0.037 0.000 2.613 63 G HA2 0.448 4.341 3.960 -0.112 0.000 0.303 63 G HA3 0.448 4.341 3.960 -0.112 0.000 0.303 63 G C -0.434 174.436 174.900 -0.049 0.000 1.312 63 G CA -0.562 44.517 45.100 -0.036 0.000 1.036 63 G HN -0.059 nan 8.290 nan 0.000 0.513 64 R N -0.678 119.800 120.500 -0.036 0.000 2.732 64 R HA 0.616 4.888 4.340 -0.112 0.000 0.278 64 R C -1.309 174.977 176.300 -0.023 0.000 0.976 64 R CA -0.633 55.446 56.100 -0.036 0.000 0.963 64 R CB 1.230 31.523 30.300 -0.012 0.000 1.150 64 R HN 0.371 nan 8.270 nan 0.000 0.478 65 L N 3.131 124.342 121.223 -0.020 0.000 2.356 65 L HA 0.412 4.684 4.340 -0.112 0.000 0.277 65 L C -0.682 176.320 176.870 0.220 0.000 0.996 65 L CA -0.831 54.040 54.840 0.052 0.000 0.822 65 L CB 2.152 44.170 42.059 -0.070 0.000 1.256 65 L HN 0.551 nan 8.230 nan 0.000 0.413 66 D N 4.229 124.767 120.400 0.230 0.000 2.198 66 D HA 0.357 4.930 4.640 -0.112 0.000 0.247 66 D C -2.390 173.995 176.300 0.141 0.000 1.010 66 D CA -1.114 53.006 54.000 0.198 0.000 0.880 66 D CB 2.388 43.248 40.800 0.100 0.000 1.209 66 D HN 0.207 nan 8.370 nan 0.000 0.451 67 P HA -0.025 nan 4.420 nan 0.000 0.271 67 P C -0.240 177.015 177.300 -0.075 0.000 1.216 67 P CA 0.016 62.826 63.100 -0.484 0.000 0.771 67 P CB 1.101 32.444 31.700 -0.595 0.000 0.864 68 Y N 3.835 124.074 120.300 -0.100 0.000 2.284 68 Y HA 0.263 4.745 4.550 -0.113 0.000 0.293 68 Y C 0.354 176.353 175.900 0.166 0.000 1.140 68 Y CA 0.665 58.801 58.100 0.061 0.000 1.153 68 Y CB 0.172 38.699 38.460 0.112 0.000 1.114 68 Y HN 0.445 nan 8.280 nan 0.000 0.521 69 W N 0.337 121.733 121.300 0.160 0.000 3.033 69 W HA 0.584 5.178 4.660 -0.111 0.000 0.336 69 W C -1.113 175.507 176.519 0.167 0.000 1.173 69 W CA -0.552 56.859 57.345 0.109 0.000 1.185 69 W CB 1.750 31.335 29.460 0.208 0.000 1.425 69 W HN 0.285 nan 8.180 nan 0.000 0.536 70 G N 1.703 109.798 108.800 -1.174 0.000 2.703 70 G HA2 0.489 4.381 3.960 -0.112 0.000 0.294 70 G HA3 0.489 4.381 3.960 -0.112 0.000 0.294 70 G C -2.018 172.127 174.900 -1.258 0.000 1.451 70 G CA -0.686 43.848 45.100 -0.943 0.000 0.869 70 G HN 0.619 nan 8.290 nan 0.000 0.516 71 S N 0.506 115.628 115.700 -0.963 0.000 2.736 71 S HA 0.425 4.828 4.470 -0.112 0.000 0.285 71 S C 1.007 175.217 174.600 -0.651 0.000 1.163 71 S CA -0.415 57.358 58.200 -0.712 0.000 1.025 71 S CB 1.614 64.582 63.200 -0.386 0.000 1.030 71 S HN 0.699 nan 8.310 nan 0.000 0.486 72 V N 5.625 124.992 119.914 -0.911 0.000 2.261 72 V HA -0.101 3.952 4.120 -0.112 0.000 0.246 72 V C 2.645 178.514 176.094 -0.375 0.000 1.047 72 V CA 2.233 64.002 62.300 -0.885 0.000 1.015 72 V CB -0.697 30.636 31.823 -0.816 0.000 0.642 72 V HN 0.873 nan 8.190 nan 0.000 0.446 73 K N 0.772 121.004 120.400 -0.280 0.000 2.074 73 K HA -0.224 4.029 4.320 -0.112 0.000 0.209 73 K C 1.889 178.438 176.600 -0.085 0.000 1.048 73 K CA 1.970 58.169 56.287 -0.145 0.000 0.926 73 K CB -0.315 32.116 32.500 -0.115 0.000 0.713 73 K HN 0.605 nan 8.250 nan 0.000 0.444 74 E N -0.361 119.788 120.200 -0.085 0.000 2.474 74 E HA -0.051 4.231 4.350 -0.112 0.000 0.194 74 E C -0.270 176.335 176.600 0.008 0.000 1.041 74 E CA 0.338 56.727 56.400 -0.019 0.000 0.874 74 E CB 0.184 29.900 29.700 0.026 0.000 0.914 74 E HN 0.298 nan 8.360 nan 0.000 0.498 75 D N 1.277 121.673 120.400 -0.007 0.000 2.723 75 D HA -0.178 4.395 4.640 -0.112 0.000 0.236 75 D C -0.790 175.597 176.300 0.146 0.000 1.138 75 D CA 0.867 54.939 54.000 0.121 0.000 0.676 75 D CB -0.792 40.120 40.800 0.186 0.000 1.069 75 D HN 0.166 nan 8.370 nan 0.000 0.430 76 R N -0.455 120.093 120.500 0.080 0.000 2.750 76 R HA 0.778 5.051 4.340 -0.112 0.000 0.281 76 R C -0.773 175.602 176.300 0.125 0.000 0.972 76 R CA -1.021 55.151 56.100 0.121 0.000 0.912 76 R CB 2.009 32.283 30.300 -0.043 0.000 1.187 76 R HN 0.097 nan 8.270 nan 0.000 0.464 77 L N 2.109 123.547 121.223 0.357 0.000 2.513 77 L HA 0.557 4.830 4.340 -0.112 0.000 0.261 77 L C -1.534 175.579 176.870 0.405 0.000 0.945 77 L CA -0.441 54.559 54.840 0.265 0.000 0.848 77 L CB 1.792 43.919 42.059 0.113 0.000 1.334 77 L HN 0.936 nan 8.230 nan 0.000 0.407 78 C N 1.230 120.732 119.300 0.336 0.000 2.712 78 C HA 0.811 5.203 4.460 -0.112 0.000 0.308 78 C C -0.942 174.119 174.990 0.118 0.000 1.201 78 C CA -1.214 57.938 59.018 0.223 0.000 1.554 78 C CB 0.771 28.639 27.740 0.214 0.000 2.117 78 C HN 0.759 nan 8.230 nan 0.000 0.480 79 Y N 0.513 120.841 120.300 0.047 0.000 2.485 79 Y HA 0.643 5.125 4.550 -0.112 0.000 0.345 79 Y C 1.252 177.160 175.900 0.013 0.000 0.998 79 Y CA 0.469 58.622 58.100 0.089 0.000 1.059 79 Y CB 2.263 40.788 38.460 0.108 0.000 1.234 79 Y HN 1.366 nan 8.280 nan 0.000 0.461 80 G N 0.838 109.752 108.800 0.190 0.000 2.155 80 G HA2 0.105 3.998 3.960 -0.112 0.000 0.257 80 G HA3 0.105 3.998 3.960 -0.112 0.000 0.257 80 G C 0.218 175.074 174.900 -0.073 0.000 0.983 80 G CA 0.256 45.397 45.100 0.068 0.000 0.676 80 G HN 1.661 nan 8.290 nan 0.000 0.528 81 G N -1.552 107.107 108.800 -0.235 0.000 2.368 81 G HA2 0.563 4.455 3.960 -0.112 0.000 0.302 81 G HA3 0.563 4.455 3.960 -0.112 0.000 0.302 81 G C -3.178 171.117 174.900 -1.008 0.000 1.329 81 G CA 0.057 44.715 45.100 -0.736 0.000 0.935 81 G HN 0.635 nan 8.290 nan 0.000 0.590 82 P HA 0.152 nan 4.420 nan 0.000 0.274 82 P C 0.055 177.366 177.300 0.018 0.000 1.237 82 P CA -0.327 62.594 63.100 -0.297 0.000 0.793 82 P CB 0.779 32.413 31.700 -0.111 0.000 0.977 83 W N 2.996 124.320 121.300 0.039 0.000 2.520 83 W HA -0.060 4.532 4.660 -0.114 0.000 0.337 83 W C 0.486 177.106 176.519 0.168 0.000 1.406 83 W CA 0.563 58.004 57.345 0.160 0.000 1.318 83 W CB 0.255 29.783 29.460 0.112 0.000 1.338 83 W HN 0.434 nan 8.180 nan 0.000 0.570 84 Q N 5.010 124.879 119.800 0.114 0.000 2.384 84 Q HA 0.142 4.414 4.340 -0.112 0.000 0.207 84 Q C 0.594 176.551 176.000 -0.071 0.000 0.904 84 Q CA 0.385 56.215 55.803 0.045 0.000 0.933 84 Q CB 0.263 29.038 28.738 0.062 0.000 1.077 84 Q HN 0.505 nan 8.270 nan 0.000 0.522 85 L N 2.717 123.741 121.223 -0.331 0.000 2.349 85 L HA 0.133 4.406 4.340 -0.112 0.000 0.275 85 L C 1.155 178.174 176.870 0.247 0.000 1.115 85 L CA -0.020 54.749 54.840 -0.119 0.000 0.820 85 L CB 0.565 42.464 42.059 -0.267 0.000 1.135 85 L HN 0.086 nan 8.230 nan 0.000 0.445 86 Q N 2.044 121.974 119.800 0.216 0.000 2.040 86 Q HA 0.135 4.407 4.340 -0.112 0.000 0.212 86 Q C -0.120 175.922 176.000 0.071 0.000 0.766 86 Q CA -0.153 55.745 55.803 0.159 0.000 0.967 86 Q CB 0.391 29.172 28.738 0.071 0.000 1.202 86 Q HN 0.617 nan 8.270 nan 0.000 0.446 87 H N 1.537 120.659 119.070 0.088 0.000 2.548 87 H HA 0.495 4.984 4.556 -0.112 0.000 0.331 87 H C -0.625 174.769 175.328 0.110 0.000 1.093 87 H CA 0.031 56.128 56.048 0.080 0.000 1.367 87 H CB 1.359 31.158 29.762 0.062 0.000 1.455 87 H HN -0.037 nan 8.280 nan 0.000 0.519 88 K N 1.613 122.121 120.400 0.180 0.000 2.340 88 K HA 0.121 4.374 4.320 -0.112 0.000 0.244 88 K C -0.926 175.818 176.600 0.239 0.000 0.973 88 K CA -0.821 55.582 56.287 0.193 0.000 0.828 88 K CB 1.614 34.190 32.500 0.127 0.000 1.226 88 K HN 0.410 nan 8.250 nan 0.000 0.437 89 W N 2.761 124.099 121.300 0.065 0.000 2.216 89 W HA 0.086 4.680 4.660 -0.110 0.000 0.326 89 W C 0.454 176.995 176.519 0.038 0.000 1.319 89 W CA -0.355 57.020 57.345 0.050 0.000 1.213 89 W CB 0.345 29.828 29.460 0.040 0.000 1.171 89 W HN 0.744 nan 8.180 nan 0.000 0.557 90 N N 3.268 121.720 118.700 -0.414 0.000 2.314 90 N HA 0.164 4.837 4.740 -0.112 0.000 0.200 90 N C 1.251 176.232 175.510 -0.883 0.000 1.135 90 N CA 0.418 53.180 53.050 -0.481 0.000 0.835 90 N CB 0.165 38.507 38.487 -0.242 0.000 0.989 90 N HN 0.847 nan 8.380 nan 0.000 0.478 91 G N -0.777 106.794 108.800 -2.048 0.000 2.175 91 G HA2 -0.373 3.520 3.960 -0.112 0.000 0.265 91 G HA3 -0.373 3.520 3.960 -0.112 0.000 0.265 91 G C 0.602 174.915 174.900 -0.977 0.000 0.979 91 G CA 1.073 44.888 45.100 -2.141 0.000 0.663 91 G HN 0.526 nan 8.290 nan 0.000 0.533 92 Q N -0.863 118.571 119.800 -0.611 0.000 2.546 92 Q HA 0.146 4.419 4.340 -0.112 0.000 0.203 92 Q C 0.412 176.493 176.000 0.135 0.000 0.740 92 Q CA -0.140 55.592 55.803 -0.118 0.000 0.879 92 Q CB 0.429 29.095 28.738 -0.121 0.000 1.265 92 Q HN 0.460 nan 8.270 nan 0.000 0.585 93 D N 2.156 122.643 120.400 0.145 0.000 2.362 93 D HA 0.012 4.585 4.640 -0.112 0.000 0.238 93 D C -0.235 176.283 176.300 0.363 0.000 1.212 93 D CA 0.603 54.735 54.000 0.221 0.000 0.902 93 D CB 0.623 41.526 40.800 0.172 0.000 1.180 93 D HN 0.123 nan 8.370 nan 0.000 0.445 94 E N -0.494 119.828 120.200 0.203 0.000 2.314 94 E HA 0.380 4.663 4.350 -0.112 0.000 0.262 94 E C -0.063 176.601 176.600 0.107 0.000 1.093 94 E CA -0.751 55.730 56.400 0.135 0.000 0.908 94 E CB 1.563 31.308 29.700 0.075 0.000 1.091 94 E HN 0.295 nan 8.360 nan 0.000 0.425 95 V N -1.395 118.529 119.914 0.017 0.000 3.164 95 V HA 0.544 4.597 4.120 -0.112 0.000 0.313 95 V C -0.956 175.130 176.094 -0.014 0.000 1.188 95 V CA -0.895 61.404 62.300 -0.001 0.000 1.058 95 V CB 1.934 33.707 31.823 -0.083 0.000 1.110 95 V HN 0.624 nan 8.190 nan 0.000 0.453 96 Q N 0.992 120.784 119.800 -0.013 0.000 2.347 96 Q HA 0.596 4.869 4.340 -0.112 0.000 0.271 96 Q C -1.307 174.674 176.000 -0.030 0.000 1.064 96 Q CA -0.585 55.206 55.803 -0.019 0.000 0.800 96 Q CB 2.546 31.276 28.738 -0.013 0.000 1.304 96 Q HN 0.910 nan 8.270 nan 0.000 0.438 97 M N 3.934 123.507 119.600 -0.045 0.000 2.268 97 M HA 0.475 4.887 4.480 -0.112 0.000 0.344 97 M C -1.275 174.955 176.300 -0.117 0.000 1.106 97 M CA -0.551 54.703 55.300 -0.076 0.000 1.010 97 M CB 0.864 33.401 32.600 -0.105 0.000 1.649 97 M HN 0.633 nan 8.290 nan 0.000 0.443 98 I N 6.066 126.571 120.570 -0.107 0.000 2.241 98 I HA 0.149 4.252 4.170 -0.112 0.000 0.294 98 I C -0.441 175.568 176.117 -0.180 0.000 1.145 98 I CA -0.693 60.537 61.300 -0.118 0.000 1.261 98 I CB 0.334 38.293 38.000 -0.069 0.000 1.475 98 I HN 0.412 nan 8.210 nan 0.000 0.533 99 V N 7.176 126.913 119.914 -0.295 0.000 2.434 99 V HA -0.035 4.018 4.120 -0.112 0.000 0.281 99 V C 0.593 176.518 176.094 -0.280 0.000 1.005 99 V CA -0.054 61.978 62.300 -0.447 0.000 1.089 99 V CB 0.470 31.828 31.823 -0.775 0.000 0.978 99 V HN 0.392 nan 8.190 nan 0.000 0.474 100 V N 5.055 124.851 119.914 -0.197 0.000 2.217 100 V HA 0.268 4.320 4.120 -0.112 0.000 0.264 100 V C 0.411 176.457 176.094 -0.079 0.000 1.107 100 V CA -0.395 61.846 62.300 -0.099 0.000 0.913 100 V CB 0.397 32.204 31.823 -0.026 0.000 1.153 100 V HN 0.937 nan 8.190 nan 0.000 0.469 101 E N 5.061 125.198 120.200 -0.104 0.000 2.259 101 E HA 0.327 4.609 4.350 -0.112 0.000 0.281 101 E C -2.510 174.087 176.600 -0.004 0.000 1.027 101 E CA -2.279 54.092 56.400 -0.049 0.000 0.838 101 E CB 1.442 31.104 29.700 -0.062 0.000 1.066 101 E HN 0.336 nan 8.360 nan 0.000 0.401 102 P HA 0.016 nan 4.420 nan 0.000 0.261 102 P C 0.119 177.439 177.300 0.032 0.000 1.183 102 P CA 1.053 64.181 63.100 0.047 0.000 0.761 102 P CB 0.547 32.294 31.700 0.079 0.000 0.785 103 G N 1.960 110.775 108.800 0.025 0.000 2.153 103 G HA2 -0.232 3.661 3.960 -0.112 0.000 0.252 103 G HA3 -0.232 3.661 3.960 -0.112 0.000 0.252 103 G C 0.094 174.997 174.900 0.004 0.000 0.994 103 G CA -0.263 44.846 45.100 0.016 0.000 0.698 103 G HN 0.536 nan 8.290 nan 0.000 0.521 104 R N -0.453 120.043 120.500 -0.006 0.000 2.771 104 R HA 0.361 4.633 4.340 -0.112 0.000 0.274 104 R C -0.038 176.242 176.300 -0.032 0.000 0.987 104 R CA -0.963 55.126 56.100 -0.017 0.000 0.908 104 R CB 0.653 30.942 30.300 -0.019 0.000 1.213 104 R HN 0.294 nan 8.270 nan 0.000 0.468 105 N N -0.312 118.367 118.700 -0.035 0.000 2.508 105 N HA 0.101 4.773 4.740 -0.112 0.000 0.264 105 N C -0.211 175.262 175.510 -0.061 0.000 1.216 105 N CA -0.302 52.721 53.050 -0.044 0.000 0.943 105 N CB 0.917 39.381 38.487 -0.038 0.000 1.113 105 N HN 0.103 nan 8.380 nan 0.000 0.447 106 V N 2.118 121.991 119.914 -0.068 0.000 2.599 106 V HA -0.015 4.038 4.120 -0.112 0.000 0.300 106 V C 0.333 176.374 176.094 -0.087 0.000 1.034 106 V CA 0.614 62.861 62.300 -0.087 0.000 1.115 106 V CB -0.083 31.693 31.823 -0.079 0.000 0.934 106 V HN 0.721 nan 8.190 nan 0.000 0.485 107 K N 3.260 123.590 120.400 -0.116 0.000 2.464 107 K HA 0.597 4.849 4.320 -0.112 0.000 0.253 107 K C -1.086 175.441 176.600 -0.122 0.000 0.933 107 K CA -0.965 55.263 56.287 -0.099 0.000 0.801 107 K CB 1.796 34.246 32.500 -0.083 0.000 1.271 107 K HN 0.408 nan 8.250 nan 0.000 0.430 108 N N 0.701 119.352 118.700 -0.082 0.000 2.487 108 N HA 0.450 5.123 4.740 -0.112 0.000 0.292 108 N C -1.355 174.126 175.510 -0.048 0.000 1.108 108 N CA -0.561 52.444 53.050 -0.075 0.000 0.956 108 N CB 1.911 40.368 38.487 -0.049 0.000 1.176 108 N HN 0.381 nan 8.380 nan 0.000 0.484 109 V N 1.083 120.975 119.914 -0.037 0.000 2.789 109 V HA 0.392 4.445 4.120 -0.112 0.000 0.311 109 V C -0.414 175.687 176.094 0.012 0.000 1.073 109 V CA -0.795 61.516 62.300 0.018 0.000 0.921 109 V CB 1.995 33.880 31.823 0.102 0.000 1.009 109 V HN 0.577 nan 8.190 nan 0.000 0.426 110 Q N 1.490 121.300 119.800 0.017 0.000 2.266 110 Q HA 0.764 5.036 4.340 -0.112 0.000 0.261 110 Q C -0.812 175.192 176.000 0.007 0.000 0.985 110 Q CA -0.169 55.639 55.803 0.008 0.000 0.873 110 Q CB 2.069 30.813 28.738 0.011 0.000 1.306 110 Q HN 0.860 nan 8.270 nan 0.000 0.447 111 T N 1.343 115.892 114.554 -0.009 0.000 2.830 111 T HA 0.254 4.537 4.350 -0.112 0.000 0.322 111 T C -2.014 172.662 174.700 -0.040 0.000 1.501 111 T CA -0.715 61.372 62.100 -0.022 0.000 1.036 111 T CB 1.306 70.154 68.868 -0.034 0.000 1.379 111 T HN 0.394 nan 8.240 nan 0.000 0.493 112 K N 3.472 123.853 120.400 -0.033 0.000 2.292 112 K HA 0.473 4.726 4.320 -0.112 0.000 0.270 112 K C -2.510 174.026 176.600 -0.107 0.000 1.062 112 K CA -2.041 54.239 56.287 -0.012 0.000 0.916 112 K CB 0.939 33.464 32.500 0.042 0.000 1.166 112 K HN 0.388 nan 8.250 nan 0.000 0.458 113 P HA 0.039 nan 4.420 nan 0.000 0.267 113 P C 0.042 177.167 177.300 -0.292 0.000 1.201 113 P CA -0.060 62.709 63.100 -0.552 0.000 0.775 113 P CB 0.704 31.509 31.700 -1.492 0.000 0.854 114 G N 0.149 108.794 108.800 -0.258 0.000 2.857 114 G HA2 0.621 4.513 3.960 -0.112 0.000 0.217 114 G HA3 0.621 4.513 3.960 -0.112 0.000 0.217 114 G C -1.260 173.591 174.900 -0.081 0.000 1.357 114 G CA -0.584 44.458 45.100 -0.096 0.000 1.033 114 G HN 0.418 nan 8.290 nan 0.000 0.571 115 V N -0.383 119.522 119.914 -0.015 0.000 2.932 115 V HA 0.381 4.434 4.120 -0.112 0.000 0.307 115 V C -1.340 174.837 176.094 0.138 0.000 1.147 115 V CA -0.651 61.685 62.300 0.059 0.000 0.951 115 V CB 2.100 34.029 31.823 0.177 0.000 1.031 115 V HN 0.620 nan 8.190 nan 0.000 0.426 116 F N 2.719 122.698 119.950 0.049 0.000 2.371 116 F HA 0.440 4.898 4.527 -0.114 0.000 0.363 116 F C 0.728 176.548 175.800 0.034 0.000 1.122 116 F CA -0.746 57.267 58.000 0.023 0.000 1.129 116 F CB 1.219 40.224 39.000 0.009 0.000 1.173 116 F HN 0.338 nan 8.300 nan 0.000 0.489 117 K N 3.308 123.834 120.400 0.211 0.000 2.263 117 K HA 0.226 4.479 4.320 -0.112 0.000 0.282 117 K C 0.052 176.687 176.600 0.058 0.000 1.089 117 K CA -0.354 56.001 56.287 0.114 0.000 0.907 117 K CB 1.164 33.714 32.500 0.083 0.000 1.148 117 K HN 0.561 nan 8.250 nan 0.000 0.470 118 T N -0.171 114.414 114.554 0.052 0.000 2.932 118 T HA 0.345 4.627 4.350 -0.112 0.000 0.289 118 T C -1.953 172.753 174.700 0.011 0.000 1.039 118 T CA -2.256 59.851 62.100 0.012 0.000 1.024 118 T CB 1.683 70.557 68.868 0.009 0.000 1.090 118 T HN 0.098 nan 8.240 nan 0.000 0.496 119 P HA -0.087 nan 4.420 nan 0.000 0.216 119 P C 1.329 178.631 177.300 0.003 0.000 1.150 119 P CA 1.039 64.137 63.100 -0.002 0.000 0.843 119 P CB 0.165 31.858 31.700 -0.011 0.000 0.787 120 E N -0.808 119.395 120.200 0.005 0.000 2.072 120 E HA 0.058 4.341 4.350 -0.112 0.000 0.191 120 E C 1.130 177.741 176.600 0.018 0.000 0.985 120 E CA 1.402 57.807 56.400 0.009 0.000 0.801 120 E CB -0.363 29.343 29.700 0.009 0.000 0.750 120 E HN 0.232 nan 8.360 nan 0.000 0.452 121 G N -1.263 107.554 108.800 0.029 0.000 2.360 121 G HA2 0.117 4.009 3.960 -0.112 0.000 0.276 121 G HA3 0.117 4.009 3.960 -0.112 0.000 0.276 121 G C -1.463 173.476 174.900 0.065 0.000 1.256 121 G CA -0.728 44.396 45.100 0.040 0.000 0.890 121 G HN 0.077 nan 8.290 nan 0.000 0.486 122 E N -0.497 119.750 120.200 0.078 0.000 2.191 122 E HA 0.663 4.945 4.350 -0.112 0.000 0.274 122 E C -0.803 175.886 176.600 0.149 0.000 0.948 122 E CA -0.507 55.964 56.400 0.118 0.000 0.802 122 E CB 2.409 32.175 29.700 0.109 0.000 1.137 122 E HN 0.357 nan 8.360 nan 0.000 0.397 123 I N 1.407 122.097 120.570 0.199 0.000 2.533 123 I HA 0.295 4.398 4.170 -0.112 0.000 0.290 123 I C 0.498 176.721 176.117 0.177 0.000 1.056 123 I CA -0.887 60.536 61.300 0.206 0.000 1.057 123 I CB 2.044 40.185 38.000 0.235 0.000 1.240 123 I HN 0.551 nan 8.210 nan 0.000 0.423 124 G N 4.085 113.012 108.800 0.211 0.000 2.491 124 G HA2 0.517 4.409 3.960 -0.112 0.000 0.238 124 G HA3 0.517 4.409 3.960 -0.112 0.000 0.238 124 G C -0.498 174.247 174.900 -0.258 0.000 1.277 124 G CA 0.029 45.151 45.100 0.037 0.000 0.851 124 G HN 0.837 nan 8.290 nan 0.000 0.573 125 A N 0.450 122.991 122.820 -0.464 0.000 2.547 125 A HA 0.703 4.955 4.320 -0.112 0.000 0.297 125 A C -0.505 176.811 177.584 -0.447 0.000 1.056 125 A CA -0.194 51.482 52.037 -0.601 0.000 0.688 125 A CB 1.702 19.973 19.000 -1.214 0.000 1.282 125 A HN 2.094 nan 8.150 nan 0.000 0.400 126 V N -0.687 119.047 119.914 -0.300 0.000 2.555 126 V HA 0.807 4.859 4.120 -0.112 0.000 0.302 126 V C -0.153 175.899 176.094 -0.069 0.000 1.038 126 V CA -0.348 61.857 62.300 -0.158 0.000 0.887 126 V CB 1.488 33.282 31.823 -0.048 0.000 0.991 126 V HN 0.778 nan 8.190 nan 0.000 0.434 127 T N 6.911 121.432 114.554 -0.056 0.000 3.598 127 T HA 0.541 4.823 4.350 -0.112 0.000 0.343 127 T C -0.260 174.456 174.700 0.027 0.000 1.697 127 T CA 0.140 62.233 62.100 -0.011 0.000 1.247 127 T CB -0.967 67.883 68.868 -0.030 0.000 1.210 127 T HN 0.555 nan 8.240 nan 0.000 0.820 128 L N 1.935 123.231 121.223 0.122 0.000 2.381 128 L HA 0.533 4.806 4.340 -0.112 0.000 0.274 128 L C -0.468 176.470 176.870 0.113 0.000 0.988 128 L CA -0.989 53.856 54.840 0.008 0.000 0.824 128 L CB 2.010 44.102 42.059 0.055 0.000 1.263 128 L HN 0.188 nan 8.230 nan 0.000 0.410 129 D N 2.857 123.136 120.400 -0.202 0.000 2.472 129 D HA 0.424 4.996 4.640 -0.112 0.000 0.234 129 D C -1.090 174.990 176.300 -0.367 0.000 1.088 129 D CA -0.058 53.882 54.000 -0.099 0.000 0.882 129 D CB 0.579 41.356 40.800 -0.037 0.000 1.037 129 D HN 0.021 nan 8.370 nan 0.000 0.520 130 F N 2.258 122.255 119.950 0.078 0.000 2.541 130 F HA 0.530 4.987 4.527 -0.117 0.000 0.331 130 F C -1.506 174.302 175.800 0.012 0.000 1.057 130 F CA -2.136 55.870 58.000 0.011 0.000 0.975 130 F CB 0.721 39.679 39.000 -0.070 0.000 1.246 130 F HN 0.150 nan 8.300 nan 0.000 0.484 131 P HA -0.004 nan 4.420 nan 0.000 0.269 131 P C -0.298 177.074 177.300 0.119 0.000 1.211 131 P CA -0.053 63.120 63.100 0.123 0.000 0.781 131 P CB 0.329 32.094 31.700 0.108 0.000 0.877 132 T N 0.946 115.540 114.554 0.066 0.000 2.928 132 T HA 0.361 4.644 4.350 -0.112 0.000 0.305 132 T C 1.211 175.975 174.700 0.107 0.000 1.035 132 T CA 1.530 63.671 62.100 0.068 0.000 1.145 132 T CB -0.752 68.136 68.868 0.034 0.000 0.963 132 T HN 0.751 nan 8.240 nan 0.000 0.545 133 G N 2.698 111.582 108.800 0.140 0.000 2.192 133 G HA2 -0.245 3.647 3.960 -0.112 0.000 0.193 133 G HA3 -0.245 3.647 3.960 -0.112 0.000 0.193 133 G C 0.774 175.764 174.900 0.150 0.000 0.999 133 G CA 0.601 45.790 45.100 0.150 0.000 0.659 133 G HN 1.027 nan 8.290 nan 0.000 0.503 134 T N -1.278 113.389 114.554 0.188 0.000 3.086 134 T HA 0.497 4.780 4.350 -0.112 0.000 0.250 134 T C 1.130 176.009 174.700 0.300 0.000 1.074 134 T CA 0.828 63.046 62.100 0.197 0.000 0.988 134 T CB 0.510 69.486 68.868 0.180 0.000 0.988 134 T HN 0.379 nan 8.240 nan 0.000 0.530 135 S N 1.367 117.244 115.700 0.295 0.000 2.546 135 S HA 0.427 4.830 4.470 -0.112 0.000 0.290 135 S C 1.574 176.281 174.600 0.179 0.000 1.290 135 S CA 0.762 59.125 58.200 0.273 0.000 1.069 135 S CB 0.048 63.428 63.200 0.301 0.000 0.846 135 S HN 0.969 nan 8.310 nan 0.000 0.495 136 G N 2.845 111.748 108.800 0.170 0.000 2.232 136 G HA2 -0.232 3.661 3.960 -0.112 0.000 0.226 136 G HA3 -0.232 3.661 3.960 -0.112 0.000 0.226 136 G C 0.204 175.174 174.900 0.116 0.000 0.996 136 G CA -0.052 45.112 45.100 0.106 0.000 0.626 136 G HN 0.727 nan 8.290 nan 0.000 0.509 137 S N 3.851 119.642 115.700 0.152 0.000 2.546 137 S HA 0.427 4.830 4.470 -0.112 0.000 0.290 137 S C -1.491 173.161 174.600 0.086 0.000 1.290 137 S CA 0.086 58.335 58.200 0.082 0.000 1.069 137 S CB 1.362 64.566 63.200 0.007 0.000 0.846 137 S HN 0.527 nan 8.310 nan 0.000 0.495 138 P HA 0.367 nan 4.420 nan 0.000 0.276 138 P C -0.815 176.499 177.300 0.023 0.000 1.244 138 P CA -0.413 62.709 63.100 0.036 0.000 0.801 138 P CB 0.684 32.387 31.700 0.004 0.000 1.006 139 I N 1.245 121.837 120.570 0.037 0.000 2.465 139 I HA 0.343 4.445 4.170 -0.112 0.000 0.291 139 I C 0.302 176.430 176.117 0.018 0.000 1.014 139 I CA -1.072 60.240 61.300 0.021 0.000 1.093 139 I CB 2.130 40.151 38.000 0.034 0.000 1.267 139 I HN 0.154 nan 8.210 nan 0.000 0.431 140 V N 1.868 121.784 119.914 0.003 0.000 2.864 140 V HA 0.681 4.734 4.120 -0.112 0.000 0.314 140 V C -0.755 175.353 176.094 0.023 0.000 1.073 140 V CA -0.669 61.633 62.300 0.003 0.000 0.956 140 V CB 1.905 33.715 31.823 -0.021 0.000 1.023 140 V HN 0.767 nan 8.190 nan 0.000 0.435 141 D N 2.665 123.088 120.400 0.037 0.000 2.507 141 D HA 0.304 4.877 4.640 -0.112 0.000 0.280 141 D C 1.276 177.600 176.300 0.039 0.000 1.219 141 D CA -0.260 53.783 54.000 0.072 0.000 1.085 141 D CB 0.394 41.264 40.800 0.118 0.000 1.134 141 D HN 0.601 nan 8.370 nan 0.000 0.583 142 K N 0.067 120.498 120.400 0.052 0.000 2.074 142 K HA -0.202 4.051 4.320 -0.112 0.000 0.209 142 K C 0.624 177.230 176.600 0.010 0.000 1.048 142 K CA 1.325 57.632 56.287 0.032 0.000 0.926 142 K CB -0.954 31.570 32.500 0.041 0.000 0.713 142 K HN 0.365 nan 8.250 nan 0.000 0.444 143 N N 1.142 119.843 118.700 0.001 0.000 2.501 143 N HA 0.029 4.702 4.740 -0.112 0.000 0.195 143 N C 0.722 176.200 175.510 -0.054 0.000 1.213 143 N CA 0.975 54.011 53.050 -0.023 0.000 0.864 143 N CB 0.249 38.722 38.487 -0.023 0.000 0.999 143 N HN 0.611 nan 8.380 nan 0.000 0.454 144 G N 0.863 109.634 108.800 -0.048 0.000 2.160 144 G HA2 -0.229 3.664 3.960 -0.112 0.000 0.251 144 G HA3 -0.229 3.664 3.960 -0.112 0.000 0.251 144 G C -0.581 174.257 174.900 -0.104 0.000 1.008 144 G CA -0.061 45.004 45.100 -0.060 0.000 0.724 144 G HN 0.281 nan 8.290 nan 0.000 0.514 145 D N -0.119 120.185 120.400 -0.161 0.000 2.210 145 D HA 0.427 5.000 4.640 -0.112 0.000 0.249 145 D C 0.756 176.969 176.300 -0.145 0.000 1.062 145 D CA -0.307 53.524 54.000 -0.283 0.000 0.891 145 D CB 1.962 42.312 40.800 -0.750 0.000 1.186 145 D HN 0.051 nan 8.370 nan 0.000 0.432 146 V N 3.537 123.384 119.914 -0.112 0.000 2.479 146 V HA 0.037 4.090 4.120 -0.112 0.000 0.281 146 V C 1.558 177.687 176.094 0.058 0.000 1.031 146 V CA 0.022 62.302 62.300 -0.033 0.000 1.038 146 V CB 0.336 32.113 31.823 -0.077 0.000 0.981 146 V HN 0.468 nan 8.190 nan 0.000 0.478 147 I N 1.762 122.392 120.570 0.100 0.000 3.956 147 I HA 0.718 4.821 4.170 -0.112 0.000 0.333 147 I C 0.752 176.974 176.117 0.176 0.000 1.302 147 I CA 0.293 61.697 61.300 0.173 0.000 1.122 147 I CB 0.356 38.472 38.000 0.193 0.000 1.013 147 I HN 0.675 nan 8.210 nan 0.000 0.405 148 G N 1.170 110.060 108.800 0.151 0.000 2.320 148 G HA2 0.420 4.312 3.960 -0.112 0.000 0.297 148 G HA3 0.420 4.312 3.960 -0.112 0.000 0.297 148 G C -1.844 173.153 174.900 0.162 0.000 1.344 148 G CA -0.896 44.313 45.100 0.182 0.000 0.851 148 G HN 0.096 nan 8.290 nan 0.000 0.567 149 L N -0.289 121.050 121.223 0.195 0.000 2.323 149 L HA 0.654 4.926 4.340 -0.112 0.000 0.265 149 L C -0.733 176.280 176.870 0.238 0.000 1.012 149 L CA -1.145 53.813 54.840 0.197 0.000 0.820 149 L CB 2.354 44.533 42.059 0.200 0.000 1.334 149 L HN 0.717 nan 8.230 nan 0.000 0.427 150 Y N -0.132 120.238 120.300 0.116 0.000 2.376 150 Y HA 0.660 5.141 4.550 -0.116 0.000 0.325 150 Y C 0.782 176.805 175.900 0.205 0.000 1.199 150 Y CA 0.786 58.977 58.100 0.153 0.000 1.206 150 Y CB 1.844 40.392 38.460 0.146 0.000 1.229 150 Y HN 0.680 nan 8.280 nan 0.000 0.480 151 G N 3.285 111.837 108.800 -0.414 0.000 2.705 151 G HA2 -0.244 3.648 3.960 -0.112 0.000 0.193 151 G HA3 -0.244 3.648 3.960 -0.112 0.000 0.193 151 G C -0.679 174.302 174.900 0.134 0.000 1.015 151 G CA -0.222 44.809 45.100 -0.116 0.000 0.743 151 G HN 0.681 nan 8.290 nan 0.000 0.476 152 N N 1.360 120.154 118.700 0.156 0.000 2.609 152 N HA 0.606 5.278 4.740 -0.112 0.000 0.234 152 N C 0.455 176.035 175.510 0.117 0.000 1.001 152 N CA 0.867 54.031 53.050 0.190 0.000 0.926 152 N CB 0.735 39.359 38.487 0.228 0.000 1.130 152 N HN 0.698 nan 8.380 nan 0.000 0.510 153 G N 0.442 109.290 108.800 0.079 0.000 2.976 153 G HA2 0.607 4.500 3.960 -0.112 0.000 0.276 153 G HA3 0.607 4.500 3.960 -0.112 0.000 0.276 153 G C -1.245 173.580 174.900 -0.126 0.000 1.207 153 G CA -0.169 44.896 45.100 -0.057 0.000 0.803 153 G HN 0.537 nan 8.290 nan 0.000 0.572 154 V N -2.086 117.658 119.914 -0.283 0.000 2.962 154 V HA 0.791 4.844 4.120 -0.112 0.000 0.313 154 V C -0.860 175.144 176.094 -0.150 0.000 1.099 154 V CA -1.133 61.074 62.300 -0.156 0.000 0.971 154 V CB 1.834 33.580 31.823 -0.129 0.000 1.028 154 V HN 0.658 nan 8.190 nan 0.000 0.430 155 I N 4.846 125.429 120.570 0.023 0.000 2.312 155 I HA 0.384 4.486 4.170 -0.112 0.000 0.290 155 I C 0.152 176.293 176.117 0.041 0.000 1.008 155 I CA -0.389 60.974 61.300 0.104 0.000 1.226 155 I CB 1.546 39.627 38.000 0.136 0.000 1.371 155 I HN 0.525 nan 8.210 nan 0.000 0.468 156 M N 7.627 127.250 119.600 0.038 0.000 2.228 156 M HA 0.263 4.675 4.480 -0.112 0.000 0.326 156 M C -1.460 174.857 176.300 0.027 0.000 1.122 156 M CA -2.211 53.103 55.300 0.024 0.000 1.161 156 M CB -0.116 32.499 32.600 0.025 0.000 1.437 156 M HN 0.181 nan 8.290 nan 0.000 0.465 157 P HA -0.099 nan 4.420 nan 0.000 0.225 157 P C 0.569 177.879 177.300 0.017 0.000 1.148 157 P CA 1.076 64.185 63.100 0.015 0.000 0.779 157 P CB -0.013 31.693 31.700 0.009 0.000 0.780 158 N N -1.482 117.230 118.700 0.020 0.000 2.268 158 N HA 0.083 4.756 4.740 -0.112 0.000 0.204 158 N C 1.124 176.649 175.510 0.024 0.000 1.124 158 N CA 0.644 53.705 53.050 0.019 0.000 0.838 158 N CB -0.329 38.169 38.487 0.017 0.000 0.994 158 N HN 0.129 nan 8.380 nan 0.000 0.489 159 G N -0.314 108.506 108.800 0.033 0.000 2.176 159 G HA2 -0.265 3.627 3.960 -0.112 0.000 0.253 159 G HA3 -0.265 3.627 3.960 -0.112 0.000 0.253 159 G C -0.169 174.767 174.900 0.060 0.000 0.979 159 G CA 0.223 45.348 45.100 0.041 0.000 0.641 159 G HN 0.426 nan 8.290 nan 0.000 0.530 160 S N -0.440 115.296 115.700 0.060 0.000 2.584 160 S HA 0.597 4.999 4.470 -0.112 0.000 0.273 160 S C -0.528 174.150 174.600 0.130 0.000 1.311 160 S CA -0.264 57.981 58.200 0.075 0.000 1.034 160 S CB 1.289 64.515 63.200 0.043 0.000 0.939 160 S HN 0.576 nan 8.310 nan 0.000 0.513 161 Y N 2.624 122.937 120.300 0.022 0.000 2.350 161 Y HA 0.635 5.122 4.550 -0.106 0.000 0.338 161 Y C -0.997 174.938 175.900 0.057 0.000 0.961 161 Y CA -0.860 57.265 58.100 0.042 0.000 1.100 161 Y CB 0.616 39.104 38.460 0.046 0.000 1.179 161 Y HN 0.509 nan 8.280 nan 0.000 0.454 162 I N 5.210 125.453 120.570 -0.545 0.000 2.466 162 I HA 0.346 4.449 4.170 -0.112 0.000 0.289 162 I C -0.592 175.223 176.117 -0.503 0.000 1.026 162 I CA -0.812 60.289 61.300 -0.332 0.000 1.078 162 I CB 1.975 39.911 38.000 -0.106 0.000 1.249 162 I HN 0.543 nan 8.210 nan 0.000 0.429 163 S N 4.542 120.062 115.700 -0.300 0.000 2.509 163 S HA 0.793 5.196 4.470 -0.112 0.000 0.297 163 S C -0.122 174.360 174.600 -0.198 0.000 1.118 163 S CA -0.443 57.636 58.200 -0.201 0.000 1.074 163 S CB 1.489 64.594 63.200 -0.158 0.000 1.038 163 S HN 0.692 nan 8.310 nan 0.000 0.498 164 A N 3.947 126.756 122.820 -0.018 0.000 2.332 164 A HA 0.554 4.806 4.320 -0.112 0.000 0.258 164 A C 0.017 177.600 177.584 -0.002 0.000 1.087 164 A CA -0.491 51.520 52.037 -0.043 0.000 0.802 164 A CB -0.046 19.132 19.000 0.296 0.000 1.042 164 A HN 0.889 nan 8.150 nan 0.000 0.489 165 I N 2.293 122.853 120.570 -0.017 0.000 2.256 165 I HA 0.112 4.215 4.170 -0.112 0.000 0.294 165 I C -0.498 175.683 176.117 0.106 0.000 1.127 165 I CA -0.258 61.067 61.300 0.041 0.000 1.247 165 I CB 0.707 38.701 38.000 -0.010 0.000 1.460 165 I HN 0.258 nan 8.210 nan 0.000 0.511 166 V N 6.368 126.364 119.914 0.137 0.000 2.479 166 V HA 0.151 4.204 4.120 -0.112 0.000 0.281 166 V C 0.123 176.328 176.094 0.185 0.000 1.031 166 V CA 0.086 62.477 62.300 0.151 0.000 1.038 166 V CB 0.885 32.804 31.823 0.161 0.000 0.981 166 V HN 0.685 nan 8.190 nan 0.000 0.478 167 Q N 3.682 123.570 119.800 0.145 0.000 2.511 167 Q HA 0.785 5.057 4.340 -0.112 0.000 0.289 167 Q C -0.582 175.422 176.000 0.007 0.000 1.021 167 Q CA -0.004 55.907 55.803 0.180 0.000 0.785 167 Q CB 2.463 31.321 28.738 0.201 0.000 1.472 167 Q HN 0.819 nan 8.270 nan 0.000 0.411 168 G N 1.060 109.821 108.800 -0.064 0.000 2.672 168 G HA2 0.569 4.462 3.960 -0.112 0.000 0.292 168 G HA3 0.569 4.462 3.960 -0.112 0.000 0.292 168 G C -1.195 173.643 174.900 -0.104 0.000 1.375 168 G CA -0.697 44.205 45.100 -0.329 0.000 0.890 168 G HN 0.508 nan 8.290 nan 0.000 0.476 169 E N -0.073 120.056 120.200 -0.118 0.000 2.371 169 E HA 0.147 4.429 4.350 -0.112 0.000 0.257 169 E C 0.034 176.694 176.600 0.100 0.000 1.134 169 E CA -0.442 55.961 56.400 0.004 0.000 0.919 169 E CB 1.527 31.201 29.700 -0.043 0.000 1.025 169 E HN 0.456 nan 8.360 nan 0.000 0.438 170 R N 1.535 122.116 120.500 0.136 0.000 2.351 170 R HA 0.053 4.325 4.340 -0.112 0.000 0.318 170 R C 1.228 177.575 176.300 0.078 0.000 1.055 170 R CA 0.127 56.330 56.100 0.171 0.000 0.968 170 R CB 0.264 30.630 30.300 0.110 0.000 0.974 170 R HN 0.543 nan 8.270 nan 0.000 0.439 171 M N 2.625 122.278 119.600 0.088 0.000 2.374 171 M HA -0.136 4.277 4.480 -0.112 0.000 0.264 171 M C 0.676 176.988 176.300 0.020 0.000 1.067 171 M CA 1.125 56.427 55.300 0.003 0.000 1.103 171 M CB 0.071 32.669 32.600 -0.003 0.000 1.402 171 M HN 0.645 nan 8.290 nan 0.000 0.444 172 D N 1.065 121.487 120.400 0.036 0.000 2.091 172 D HA -0.023 4.549 4.640 -0.112 0.000 0.199 172 D C 1.126 177.436 176.300 0.017 0.000 0.980 172 D CA 1.197 55.212 54.000 0.024 0.000 0.831 172 D CB -0.118 40.694 40.800 0.019 0.000 0.987 172 D HN 0.404 nan 8.370 nan 0.000 0.460 173 E N 1.772 121.982 120.200 0.016 0.000 2.318 173 E HA 0.387 4.669 4.350 -0.112 0.000 0.265 173 E C -2.197 174.404 176.600 0.000 0.000 1.069 173 E CA -1.486 54.919 56.400 0.008 0.000 0.893 173 E CB -0.624 29.081 29.700 0.009 0.000 1.076 173 E HN 0.044 nan 8.360 nan 0.000 0.414 174 P HA 0.208 nan 4.420 nan 0.000 0.272 174 P C 0.504 177.797 177.300 -0.012 0.000 1.240 174 P CA -0.492 62.603 63.100 -0.008 0.000 0.791 174 P CB 0.725 32.421 31.700 -0.006 0.000 0.978 175 I N -0.517 120.044 120.570 -0.016 0.000 2.188 175 I HA -0.023 4.079 4.170 -0.112 0.000 0.237 175 I C -0.377 175.730 176.117 -0.017 0.000 1.073 175 I CA 0.651 61.939 61.300 -0.019 0.000 1.359 175 I CB -3.320 34.666 38.000 -0.023 0.000 1.083 175 I HN 0.436 nan 8.210 nan 0.000 0.412 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 176 P CB 0.000 31.694 31.700 -0.011 0.000 0.726