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 3e3q_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYYET ATSRRGLGEP RYTSVGYVDD KEFVRFDSDA ENPRYEPQVP DATA SEQUENCE WMEQEGPEYW ERITQVAKGQ EQWFRVNLRT LLGYYNQSAG GTHTLQRMYG DATA SEQUENCE cDVGSDGRLL RGYEQFAYDG CDYIALNEDL RTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAEYYRAYL EGEcVEWLHR YLKNG 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.836 174.900 -0.107 0.000 0.946 1 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 2 P HA 0.355 nan 4.420 nan 0.000 0.272 2 P C -0.891 176.265 177.300 -0.239 0.000 1.230 2 P CA -0.004 63.058 63.100 -0.063 0.000 0.788 2 P CB 1.051 32.743 31.700 -0.012 0.000 0.949 3 H N -0.834 118.252 119.070 0.027 0.000 2.907 3 H HA 0.542 5.098 4.556 0.001 0.000 0.361 3 H C -0.186 175.178 175.328 0.060 0.000 1.194 3 H CA -0.529 55.533 56.048 0.024 0.000 1.152 3 H CB 2.382 32.138 29.762 -0.010 0.000 1.867 3 H HN 0.568 nan 8.280 nan 0.000 0.561 4 S N 0.829 116.653 115.700 0.206 0.000 2.550 4 S HA 0.587 5.057 4.470 0.001 0.000 0.270 4 S C -0.893 173.816 174.600 0.183 0.000 1.145 4 S CA -0.953 57.357 58.200 0.182 0.000 0.852 4 S CB 2.748 66.035 63.200 0.145 0.000 1.119 4 S HN 0.616 nan 8.310 nan 0.000 0.465 5 M N 1.581 121.311 119.600 0.217 0.000 2.457 5 M HA 0.810 5.290 4.480 0.001 0.000 0.300 5 M C -1.529 174.920 176.300 0.248 0.000 1.141 5 M CA -0.385 55.062 55.300 0.246 0.000 0.901 5 M CB 1.962 34.770 32.600 0.346 0.000 1.687 5 M HN 0.882 nan 8.290 nan 0.000 0.449 6 R N 2.346 122.966 120.500 0.201 0.000 2.566 6 R HA 0.553 4.893 4.340 0.001 0.000 0.271 6 R C -2.512 173.792 176.300 0.006 0.000 1.071 6 R CA -0.419 55.749 56.100 0.113 0.000 0.915 6 R CB 1.482 31.846 30.300 0.107 0.000 1.228 6 R HN 0.691 nan 8.270 nan 0.000 0.449 7 Y N 2.638 122.745 120.300 -0.321 0.000 2.409 7 Y HA 0.484 5.034 4.550 0.001 0.000 0.343 7 Y C -0.896 174.736 175.900 -0.446 0.000 0.973 7 Y CA -0.468 57.414 58.100 -0.363 0.000 1.064 7 Y CB 2.050 40.067 38.460 -0.738 0.000 1.207 7 Y HN 0.474 nan 8.280 nan 0.000 0.452 8 Y N 1.761 122.089 120.300 0.045 0.000 2.376 8 Y HA 0.371 4.922 4.550 0.000 0.000 0.326 8 Y C -0.402 175.509 175.900 0.020 0.000 0.970 8 Y CA -0.971 57.156 58.100 0.044 0.000 1.248 8 Y CB 1.278 39.787 38.460 0.082 0.000 1.117 8 Y HN 0.487 nan 8.280 nan 0.000 0.476 9 E N 2.387 122.693 120.200 0.178 0.000 2.175 9 E HA 0.524 4.874 4.350 0.001 0.000 0.278 9 E C -0.727 175.839 176.600 -0.055 0.000 0.969 9 E CA -0.814 55.623 56.400 0.062 0.000 0.796 9 E CB 1.688 31.642 29.700 0.425 0.000 1.104 9 E HN 0.540 nan 8.360 nan 0.000 0.395 10 T N -1.047 113.308 114.554 -0.332 0.000 2.928 10 T HA 0.678 5.029 4.350 0.001 0.000 0.296 10 T C -0.701 173.760 174.700 -0.398 0.000 1.000 10 T CA -0.978 60.956 62.100 -0.277 0.000 0.989 10 T CB 1.602 70.413 68.868 -0.095 0.000 1.005 10 T HN 0.435 nan 8.240 nan 0.000 0.442 11 A N 2.569 125.173 122.820 -0.361 0.000 2.331 11 A HA 0.795 5.115 4.320 0.001 0.000 0.320 11 A C -0.053 177.543 177.584 0.021 0.000 1.138 11 A CA -0.826 51.123 52.037 -0.146 0.000 0.790 11 A CB 1.179 20.116 19.000 -0.104 0.000 1.206 11 A HN 0.862 nan 8.150 nan 0.000 0.470 12 T N 2.181 116.758 114.554 0.039 0.000 2.890 12 T HA 0.513 4.864 4.350 0.001 0.000 0.295 12 T C -0.085 174.654 174.700 0.065 0.000 0.993 12 T CA -0.354 61.777 62.100 0.052 0.000 0.979 12 T CB 1.053 69.928 68.868 0.012 0.000 0.967 12 T HN 0.915 nan 8.240 nan 0.000 0.441 13 S N 4.191 119.945 115.700 0.091 0.000 2.508 13 S HA 0.733 5.204 4.470 0.001 0.000 0.284 13 S C -0.372 174.258 174.600 0.049 0.000 1.192 13 S CA -1.074 57.176 58.200 0.083 0.000 1.070 13 S CB 1.314 64.586 63.200 0.120 0.000 1.004 13 S HN 0.606 nan 8.310 nan 0.000 0.493 14 R N 1.181 121.700 120.500 0.030 0.000 2.575 14 R HA 0.382 4.722 4.340 0.001 0.000 0.293 14 R C -1.038 175.266 176.300 0.007 0.000 0.983 14 R CA -1.076 55.027 56.100 0.004 0.000 0.887 14 R CB 1.336 31.632 30.300 -0.007 0.000 1.184 14 R HN 0.689 nan 8.270 nan 0.000 0.445 15 R N 1.085 121.583 120.500 -0.005 0.000 4.326 15 R HA -0.161 4.180 4.340 0.001 0.000 0.141 15 R C 1.058 177.362 176.300 0.007 0.000 0.356 15 R CA 1.054 57.154 56.100 0.001 0.000 0.851 15 R CB -1.416 28.878 30.300 -0.011 0.000 1.039 15 R HN 1.069 nan 8.270 nan 0.000 0.246 16 G N 2.323 111.132 108.800 0.016 0.000 2.280 16 G HA2 -0.321 3.639 3.960 0.001 0.000 0.282 16 G HA3 -0.321 3.639 3.960 0.001 0.000 0.282 16 G C 0.305 175.213 174.900 0.013 0.000 1.000 16 G CA 0.669 45.778 45.100 0.015 0.000 0.751 16 G HN 0.598 nan 8.290 nan 0.000 0.515 17 L N 0.520 121.751 121.223 0.013 0.000 2.968 17 L HA 0.429 4.769 4.340 0.001 0.000 0.235 17 L C 1.769 178.650 176.870 0.018 0.000 1.323 17 L CA 0.087 54.934 54.840 0.012 0.000 1.159 17 L CB -0.903 41.161 42.059 0.007 0.000 1.523 17 L HN 0.689 nan 8.230 nan 0.000 0.468 18 G N 0.483 109.295 108.800 0.020 0.000 2.569 18 G HA2 -0.235 3.725 3.960 0.001 0.000 0.259 18 G HA3 -0.235 3.725 3.960 0.001 0.000 0.259 18 G C -0.077 174.843 174.900 0.033 0.000 1.263 18 G CA -0.615 44.499 45.100 0.023 0.000 0.928 18 G HN 0.333 nan 8.290 nan 0.000 0.572 19 E N 2.342 122.563 120.200 0.036 0.000 2.398 19 E HA 0.330 4.680 4.350 0.001 0.000 0.263 19 E C -1.301 175.336 176.600 0.061 0.000 1.046 19 E CA -0.795 55.634 56.400 0.049 0.000 0.908 19 E CB 0.193 29.923 29.700 0.050 0.000 0.963 19 E HN 0.521 nan 8.360 nan 0.000 0.431 20 P HA -0.007 nan 4.420 nan 0.000 0.269 20 P C -0.184 177.176 177.300 0.101 0.000 1.217 20 P CA -0.005 63.149 63.100 0.091 0.000 0.783 20 P CB 0.725 32.496 31.700 0.119 0.000 0.898 21 R N 1.525 122.074 120.500 0.083 0.000 2.297 21 R HA 0.301 4.641 4.340 0.001 0.000 0.308 21 R C -1.252 175.117 176.300 0.114 0.000 1.029 21 R CA -0.608 55.541 56.100 0.083 0.000 0.929 21 R CB 0.313 30.630 30.300 0.028 0.000 1.046 21 R HN 0.568 nan 8.270 nan 0.000 0.461 22 Y N 3.183 123.503 120.300 0.034 0.000 2.364 22 Y HA 0.391 4.941 4.550 0.001 0.000 0.340 22 Y C -1.108 174.843 175.900 0.085 0.000 0.975 22 Y CA -0.257 57.857 58.100 0.022 0.000 1.089 22 Y CB 1.867 40.379 38.460 0.086 0.000 1.192 22 Y HN 0.738 nan 8.280 nan 0.000 0.454 23 T N 1.477 115.596 114.554 -0.725 0.000 2.903 23 T HA 0.627 4.977 4.350 0.001 0.000 0.299 23 T C -1.061 173.221 174.700 -0.696 0.000 1.093 23 T CA -1.039 60.766 62.100 -0.492 0.000 1.002 23 T CB 1.583 70.307 68.868 -0.241 0.000 1.127 23 T HN 0.555 nan 8.240 nan 0.000 0.488 24 S N 0.789 116.277 115.700 -0.354 0.000 2.668 24 S HA 0.654 5.124 4.470 0.001 0.000 0.277 24 S C -1.391 173.198 174.600 -0.020 0.000 1.170 24 S CA -0.621 57.480 58.200 -0.165 0.000 0.994 24 S CB 1.323 64.483 63.200 -0.066 0.000 1.051 24 S HN 1.153 nan 8.310 nan 0.000 0.484 25 V N 4.540 124.450 119.914 -0.006 0.000 2.656 25 V HA 0.957 5.077 4.120 0.001 0.000 0.307 25 V C 0.178 176.093 176.094 -0.298 0.000 1.051 25 V CA 0.078 62.276 62.300 -0.170 0.000 0.893 25 V CB 1.578 33.229 31.823 -0.288 0.000 0.999 25 V HN 1.024 nan 8.190 nan 0.000 0.426 26 G N 4.750 113.192 108.800 -0.597 0.000 2.420 26 G HA2 0.683 4.643 3.960 0.001 0.000 0.331 26 G HA3 0.683 4.643 3.960 0.001 0.000 0.331 26 G C -1.958 172.622 174.900 -0.533 0.000 1.168 26 G CA -0.461 44.108 45.100 -0.885 0.000 0.936 26 G HN 0.669 nan 8.290 nan 0.000 0.479 27 Y N 0.323 120.698 120.300 0.125 0.000 2.391 27 Y HA 0.488 5.039 4.550 0.001 0.000 0.341 27 Y C -0.098 175.902 175.900 0.166 0.000 0.965 27 Y CA -0.866 57.390 58.100 0.260 0.000 1.067 27 Y CB 2.744 41.286 38.460 0.136 0.000 1.199 27 Y HN 0.340 nan 8.280 nan 0.000 0.450 28 V N 4.277 124.293 119.914 0.169 0.000 2.398 28 V HA 0.306 4.427 4.120 0.001 0.000 0.286 28 V C -0.106 176.063 176.094 0.125 0.000 1.026 28 V CA -0.559 61.727 62.300 -0.024 0.000 0.868 28 V CB 1.030 32.693 31.823 -0.267 0.000 0.982 28 V HN 0.975 nan 8.190 nan 0.000 0.443 29 D N 3.085 123.564 120.400 0.132 0.000 3.845 29 D HA -0.223 4.418 4.640 0.001 0.000 0.144 29 D C 0.440 176.805 176.300 0.108 0.000 0.889 29 D CA 1.774 55.845 54.000 0.118 0.000 1.096 29 D CB -0.337 40.537 40.800 0.123 0.000 0.515 29 D HN 0.738 nan 8.370 nan 0.000 0.525 30 D N 1.234 121.692 120.400 0.097 0.000 2.788 30 D HA 0.218 4.858 4.640 0.001 0.000 0.289 30 D C -0.674 175.714 176.300 0.146 0.000 1.340 30 D CA -0.044 53.995 54.000 0.065 0.000 0.831 30 D CB 0.362 41.157 40.800 -0.008 0.000 1.103 30 D HN 0.057 nan 8.370 nan 0.000 0.476 31 K N 1.009 121.564 120.400 0.259 0.000 2.376 31 K HA 0.243 4.563 4.320 0.001 0.000 0.257 31 K C -0.097 176.749 176.600 0.409 0.000 0.939 31 K CA -0.670 55.794 56.287 0.296 0.000 0.809 31 K CB 2.317 34.961 32.500 0.240 0.000 1.121 31 K HN -0.081 nan 8.250 nan 0.000 0.425 32 E N 2.816 123.223 120.200 0.345 0.000 2.376 32 E HA 0.032 4.382 4.350 0.001 0.000 0.266 32 E C -0.460 176.188 176.600 0.080 0.000 1.009 32 E CA -0.048 56.370 56.400 0.030 0.000 0.902 32 E CB 0.321 29.950 29.700 -0.120 0.000 0.972 32 E HN 0.637 nan 8.360 nan 0.000 0.439 33 F N 3.154 122.961 119.950 -0.238 0.000 2.831 33 F HA 0.403 4.930 4.527 0.001 0.000 0.334 33 F C -0.673 174.999 175.800 -0.213 0.000 1.071 33 F CA -0.502 57.318 58.000 -0.299 0.000 1.172 33 F CB 0.422 39.194 39.000 -0.379 0.000 1.054 33 F HN 0.232 nan 8.300 nan 0.000 0.572 34 V N 1.380 120.811 119.914 -0.805 0.000 3.087 34 V HA 0.707 4.827 4.120 0.001 0.000 0.306 34 V C -1.510 174.457 176.094 -0.210 0.000 1.187 34 V CA -0.629 61.400 62.300 -0.451 0.000 0.999 34 V CB 2.460 33.880 31.823 -0.672 0.000 1.049 34 V HN 0.432 nan 8.190 nan 0.000 0.431 35 R N 3.814 124.357 120.500 0.072 0.000 2.663 35 R HA 0.527 4.867 4.340 0.001 0.000 0.267 35 R C -2.671 173.625 176.300 -0.007 0.000 1.038 35 R CA -0.434 55.673 56.100 0.012 0.000 0.886 35 R CB 2.127 32.362 30.300 -0.107 0.000 1.249 35 R HN 0.682 nan 8.270 nan 0.000 0.463 36 F N 2.557 122.285 119.950 -0.371 0.000 2.569 36 F HA 0.487 5.014 4.527 0.000 0.000 0.312 36 F C -1.615 174.008 175.800 -0.295 0.000 1.109 36 F CA -0.659 57.057 58.000 -0.474 0.000 0.919 36 F CB 1.992 40.384 39.000 -1.013 0.000 1.211 36 F HN 0.425 nan 8.300 nan 0.000 0.446 37 D N 2.723 122.703 120.400 -0.700 0.000 2.696 37 D HA 0.177 4.818 4.640 0.001 0.000 0.251 37 D C 0.319 176.315 176.300 -0.505 0.000 1.188 37 D CA 0.066 53.832 54.000 -0.391 0.000 0.876 37 D CB 2.378 43.017 40.800 -0.270 0.000 1.334 37 D HN 0.608 nan 8.370 nan 0.000 0.540 38 S N 2.101 117.743 115.700 -0.097 0.000 2.489 38 S HA -0.099 4.372 4.470 0.001 0.000 0.228 38 S C 1.033 175.605 174.600 -0.046 0.000 0.995 38 S CA 0.582 58.794 58.200 0.021 0.000 0.934 38 S CB 0.235 63.605 63.200 0.284 0.000 0.771 38 S HN 0.315 nan 8.310 nan 0.000 0.522 39 D N 2.182 122.539 120.400 -0.071 0.000 2.363 39 D HA 0.364 5.004 4.640 0.001 0.000 0.220 39 D C 0.854 177.097 176.300 -0.095 0.000 0.994 39 D CA 0.454 54.416 54.000 -0.063 0.000 0.890 39 D CB -0.058 40.708 40.800 -0.057 0.000 0.906 39 D HN 0.619 nan 8.370 nan 0.000 0.530 40 A N 1.112 123.839 122.820 -0.156 0.000 2.425 40 A HA 0.111 4.431 4.320 0.001 0.000 0.242 40 A C 1.575 179.087 177.584 -0.119 0.000 1.077 40 A CA -0.237 51.703 52.037 -0.161 0.000 0.781 40 A CB 0.419 19.273 19.000 -0.244 0.000 1.020 40 A HN 0.097 nan 8.150 nan 0.000 0.494 41 E N 1.405 121.547 120.200 -0.096 0.000 2.110 41 E HA -0.201 4.149 4.350 0.001 0.000 0.193 41 E C 0.444 177.003 176.600 -0.068 0.000 0.988 41 E CA 1.798 58.157 56.400 -0.068 0.000 0.804 41 E CB -0.317 29.348 29.700 -0.058 0.000 0.745 41 E HN 0.719 nan 8.360 nan 0.000 0.458 42 N N 1.115 119.760 118.700 -0.092 0.000 2.804 42 N HA 0.234 4.974 4.740 0.001 0.000 0.251 42 N C -2.709 172.715 175.510 -0.143 0.000 1.250 42 N CA -1.862 51.138 53.050 -0.083 0.000 0.820 42 N CB 1.026 39.475 38.487 -0.064 0.000 1.156 42 N HN -0.204 nan 8.380 nan 0.000 0.512 43 P HA 0.021 nan 4.420 nan 0.000 0.258 43 P C -0.936 176.216 177.300 -0.247 0.000 1.187 43 P CA 0.612 63.487 63.100 -0.375 0.000 0.767 43 P CB 0.377 31.967 31.700 -0.182 0.000 0.770 44 R N 2.294 122.552 120.500 -0.403 0.000 2.664 44 R HA 0.308 4.649 4.340 0.001 0.000 0.266 44 R C -1.246 175.119 176.300 0.107 0.000 1.046 44 R CA -0.836 55.276 56.100 0.020 0.000 0.885 44 R CB 1.172 31.486 30.300 0.022 0.000 1.254 44 R HN 0.276 nan 8.270 nan 0.000 0.465 45 Y N 1.467 122.009 120.300 0.403 0.000 2.335 45 Y HA 0.211 4.761 4.550 0.000 0.000 0.331 45 Y C 0.116 176.180 175.900 0.273 0.000 1.094 45 Y CA 0.642 58.997 58.100 0.424 0.000 1.253 45 Y CB 1.035 39.765 38.460 0.450 0.000 1.203 45 Y HN 0.383 nan 8.280 nan 0.000 0.508 46 E N 5.571 125.947 120.200 0.292 0.000 2.367 46 E HA 0.331 4.681 4.350 0.001 0.000 0.273 46 E C -2.742 173.783 176.600 -0.124 0.000 0.903 46 E CA -2.514 53.788 56.400 -0.162 0.000 0.764 46 E CB 2.165 31.739 29.700 -0.210 0.000 1.252 46 E HN 0.286 nan 8.360 nan 0.000 0.446 47 P HA 0.009 nan 4.420 nan 0.000 0.271 47 P C -0.388 176.822 177.300 -0.150 0.000 1.220 47 P CA 0.008 63.040 63.100 -0.114 0.000 0.768 47 P CB 1.022 32.624 31.700 -0.164 0.000 0.848 48 Q N 1.386 121.099 119.800 -0.144 0.000 2.356 48 Q HA 0.160 4.501 4.340 0.001 0.000 0.205 48 Q C 0.709 176.609 176.000 -0.167 0.000 0.901 48 Q CA 0.333 56.046 55.803 -0.149 0.000 0.938 48 Q CB 0.423 29.075 28.738 -0.144 0.000 1.081 48 Q HN 0.491 nan 8.270 nan 0.000 0.517 49 V N -3.144 116.616 119.914 -0.257 0.000 2.971 49 V HA 0.424 4.545 4.120 0.001 0.000 0.309 49 V C -2.142 173.753 176.094 -0.332 0.000 1.130 49 V CA -1.872 60.235 62.300 -0.322 0.000 0.964 49 V CB 2.294 33.797 31.823 -0.533 0.000 1.029 49 V HN -0.235 nan 8.190 nan 0.000 0.427 50 P HA -0.158 nan 4.420 nan 0.000 0.216 50 P C 1.572 178.893 177.300 0.035 0.000 1.153 50 P CA 2.314 65.385 63.100 -0.049 0.000 0.858 50 P CB -0.127 31.590 31.700 0.029 0.000 0.789 51 W N -1.297 120.059 121.300 0.093 0.000 2.538 51 W HA 0.031 4.692 4.660 0.000 0.000 0.254 51 W C 1.188 177.795 176.519 0.146 0.000 1.249 51 W CA 0.055 57.461 57.345 0.101 0.000 1.253 51 W CB -1.427 28.081 29.460 0.080 0.000 1.130 51 W HN -0.117 nan 8.180 nan 0.000 0.618 52 M N 1.265 120.886 119.600 0.034 0.000 2.556 52 M HA 0.001 4.482 4.480 0.001 0.000 0.245 52 M C 1.344 177.865 176.300 0.368 0.000 1.128 52 M CA 0.897 56.315 55.300 0.197 0.000 1.069 52 M CB -0.547 32.072 32.600 0.031 0.000 1.469 52 M HN 0.133 nan 8.290 nan 0.000 0.494 53 E N 0.589 120.929 120.200 0.233 0.000 2.418 53 E HA -0.160 4.190 4.350 0.001 0.000 0.197 53 E C 1.170 177.927 176.600 0.261 0.000 1.026 53 E CA 0.365 56.895 56.400 0.217 0.000 0.862 53 E CB -0.018 29.734 29.700 0.087 0.000 0.799 53 E HN 0.639 nan 8.360 nan 0.000 0.518 54 Q N 1.064 121.020 119.800 0.260 0.000 2.247 54 Q HA 0.110 4.451 4.340 0.001 0.000 0.234 54 Q C -0.322 175.796 176.000 0.197 0.000 0.899 54 Q CA 0.166 56.097 55.803 0.213 0.000 0.951 54 Q CB 0.280 29.133 28.738 0.191 0.000 1.057 54 Q HN -0.065 nan 8.270 nan 0.000 0.444 55 E N 1.011 121.361 120.200 0.250 0.000 2.183 55 E HA 0.359 4.709 4.350 0.001 0.000 0.271 55 E C -0.010 176.747 176.600 0.262 0.000 0.919 55 E CA -0.556 55.897 56.400 0.088 0.000 0.781 55 E CB 1.752 31.212 29.700 -0.399 0.000 1.140 55 E HN 0.432 nan 8.360 nan 0.000 0.402 56 G N 2.657 111.577 108.800 0.201 0.000 2.771 56 G HA2 0.042 4.003 3.960 0.001 0.000 0.242 56 G HA3 0.042 4.003 3.960 0.001 0.000 0.242 56 G C -1.663 173.467 174.900 0.383 0.000 1.233 56 G CA -0.700 44.554 45.100 0.257 0.000 0.858 56 G HN 0.308 nan 8.290 nan 0.000 0.591 57 P HA 0.019 nan 4.420 nan 0.000 0.222 57 P C 1.464 178.945 177.300 0.303 0.000 1.153 57 P CA 0.981 64.297 63.100 0.361 0.000 0.798 57 P CB 0.289 32.124 31.700 0.226 0.000 0.796 58 E N -1.523 118.812 120.200 0.226 0.000 2.110 58 E HA -0.226 4.124 4.350 0.001 0.000 0.193 58 E C 1.842 178.527 176.600 0.142 0.000 0.988 58 E CA 0.882 57.381 56.400 0.165 0.000 0.804 58 E CB -0.627 29.157 29.700 0.141 0.000 0.745 58 E HN 0.319 nan 8.360 nan 0.000 0.458 59 Y N 0.268 120.580 120.300 0.019 0.000 2.089 59 Y HA -0.271 4.280 4.550 0.000 0.000 0.282 59 Y C 1.677 177.449 175.900 -0.214 0.000 1.139 59 Y CA 1.814 59.821 58.100 -0.155 0.000 1.123 59 Y CB -0.595 37.685 38.460 -0.300 0.000 0.980 59 Y HN 0.034 nan 8.280 nan 0.000 0.493 60 W N 0.817 122.204 121.300 0.145 0.000 2.364 60 W HA -0.145 4.516 4.660 0.000 0.000 0.281 60 W C 2.406 178.931 176.519 0.009 0.000 1.219 60 W CA 1.010 58.384 57.345 0.048 0.000 1.220 60 W CB -0.191 29.380 29.460 0.185 0.000 1.127 60 W HN 0.125 nan 8.180 nan 0.000 0.556 61 E N 0.792 121.107 120.200 0.191 0.000 2.015 61 E HA -0.172 4.178 4.350 0.001 0.000 0.191 61 E C 2.230 178.858 176.600 0.046 0.000 0.991 61 E CA 1.671 58.151 56.400 0.133 0.000 0.802 61 E CB -0.454 29.316 29.700 0.116 0.000 0.759 61 E HN 0.452 nan 8.360 nan 0.000 0.447 62 R N 0.322 120.798 120.500 -0.042 0.000 2.115 62 R HA -0.017 4.324 4.340 0.001 0.000 0.230 62 R C 2.212 178.422 176.300 -0.150 0.000 1.111 62 R CA 0.989 57.038 56.100 -0.085 0.000 0.976 62 R CB -0.458 29.783 30.300 -0.100 0.000 0.870 62 R HN 0.089 nan 8.270 nan 0.000 0.445 63 I N 2.084 122.479 120.570 -0.291 0.000 2.163 63 I HA -0.201 3.969 4.170 0.001 0.000 0.243 63 I C 1.934 178.064 176.117 0.022 0.000 1.085 63 I CA 1.645 62.713 61.300 -0.386 0.000 1.347 63 I CB -1.238 36.280 38.000 -0.803 0.000 1.044 63 I HN 0.249 nan 8.210 nan 0.000 0.408 64 T N 0.480 115.151 114.554 0.196 0.000 2.788 64 T HA -0.167 4.184 4.350 0.001 0.000 0.268 64 T C 1.877 176.677 174.700 0.166 0.000 1.044 64 T CA 1.027 63.339 62.100 0.352 0.000 1.139 64 T CB -0.079 68.998 68.868 0.350 0.000 0.867 64 T HN 0.249 nan 8.240 nan 0.000 0.454 65 Q N 0.580 120.429 119.800 0.081 0.000 2.170 65 Q HA -0.018 4.322 4.340 0.001 0.000 0.203 65 Q C 2.577 178.568 176.000 -0.016 0.000 0.976 65 Q CA 0.833 56.656 55.803 0.032 0.000 0.858 65 Q CB -0.752 27.995 28.738 0.015 0.000 0.907 65 Q HN 0.411 nan 8.270 nan 0.000 0.433 66 V N 0.904 120.796 119.914 -0.037 0.000 2.358 66 V HA -0.234 3.886 4.120 0.001 0.000 0.246 66 V C 2.360 178.403 176.094 -0.084 0.000 1.047 66 V CA 1.658 63.915 62.300 -0.071 0.000 1.035 66 V CB -1.112 30.646 31.823 -0.108 0.000 0.658 66 V HN 0.303 nan 8.190 nan 0.000 0.452 67 A N 0.175 122.941 122.820 -0.091 0.000 1.908 67 A HA -0.225 4.096 4.320 0.001 0.000 0.218 67 A C 2.288 179.589 177.584 -0.471 0.000 1.181 67 A CA 1.860 53.671 52.037 -0.375 0.000 0.627 67 A CB -0.403 17.996 19.000 -1.002 0.000 0.818 67 A HN 0.551 nan 8.150 nan 0.000 0.445 68 K N -0.747 119.513 120.400 -0.233 0.000 2.097 68 K HA -0.101 4.220 4.320 0.001 0.000 0.206 68 K C 2.133 178.662 176.600 -0.118 0.000 1.049 68 K CA 1.194 57.415 56.287 -0.109 0.000 0.933 68 K CB -0.538 31.973 32.500 0.019 0.000 0.717 68 K HN 0.458 nan 8.250 nan 0.000 0.442 69 G N 1.820 110.562 108.800 -0.096 0.000 2.402 69 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 69 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 69 G C 1.498 176.366 174.900 -0.053 0.000 1.162 69 G CA 0.275 45.342 45.100 -0.055 0.000 0.777 69 G HN 0.193 nan 8.290 nan 0.000 0.539 70 Q N 0.229 119.955 119.800 -0.122 0.000 2.135 70 Q HA -0.121 4.219 4.340 0.001 0.000 0.204 70 Q C 2.282 178.218 176.000 -0.105 0.000 0.981 70 Q CA 1.268 57.028 55.803 -0.071 0.000 0.856 70 Q CB -0.325 28.377 28.738 -0.060 0.000 0.902 70 Q HN 0.689 nan 8.270 nan 0.000 0.425 71 E N 0.142 120.065 120.200 -0.463 0.000 2.085 71 E HA -0.202 4.148 4.350 0.001 0.000 0.194 71 E C 1.944 178.549 176.600 0.008 0.000 0.994 71 E CA 0.832 57.010 56.400 -0.370 0.000 0.801 71 E CB 0.316 29.848 29.700 -0.281 0.000 0.743 71 E HN 0.267 nan 8.360 nan 0.000 0.453 72 Q N -0.586 119.220 119.800 0.011 0.000 2.079 72 Q HA -0.175 4.165 4.340 0.001 0.000 0.200 72 Q C 1.742 177.778 176.000 0.060 0.000 0.974 72 Q CA 1.164 56.989 55.803 0.037 0.000 0.840 72 Q CB -0.665 28.084 28.738 0.019 0.000 0.898 72 Q HN 0.466 nan 8.270 nan 0.000 0.430 73 W N 0.724 121.979 121.300 -0.075 0.000 2.318 73 W HA -0.240 4.420 4.660 0.000 0.000 0.313 73 W C 1.716 178.151 176.519 -0.139 0.000 1.221 73 W CA 1.543 58.807 57.345 -0.136 0.000 1.266 73 W CB -0.467 28.868 29.460 -0.209 0.000 1.150 73 W HN 0.052 nan 8.180 nan 0.000 0.496 74 F N 0.320 120.395 119.950 0.208 0.000 2.146 74 F HA -0.134 4.393 4.527 0.000 0.000 0.298 74 F C 2.800 178.541 175.800 -0.098 0.000 1.096 74 F CA 2.117 60.171 58.000 0.089 0.000 1.275 74 F CB -1.108 38.094 39.000 0.336 0.000 1.008 74 F HN -0.221 nan 8.300 nan 0.000 0.480 75 R N 0.611 121.193 120.500 0.138 0.000 2.103 75 R HA -0.168 4.172 4.340 0.001 0.000 0.242 75 R C 2.059 178.308 176.300 -0.086 0.000 1.142 75 R CA 1.907 58.032 56.100 0.041 0.000 0.960 75 R CB -0.734 29.588 30.300 0.037 0.000 0.858 75 R HN 0.215 nan 8.270 nan 0.000 0.439 76 V N 1.159 120.956 119.914 -0.195 0.000 2.283 76 V HA -0.188 3.933 4.120 0.001 0.000 0.243 76 V C 1.706 177.547 176.094 -0.420 0.000 1.039 76 V CA 2.059 64.189 62.300 -0.283 0.000 1.016 76 V CB -0.660 30.977 31.823 -0.309 0.000 0.650 76 V HN 0.381 nan 8.190 nan 0.000 0.449 77 N N 0.069 118.351 118.700 -0.697 0.000 2.381 77 N HA -0.059 4.681 4.740 0.001 0.000 0.182 77 N C 1.682 176.857 175.510 -0.557 0.000 1.025 77 N CA 0.753 53.317 53.050 -0.810 0.000 0.888 77 N CB -0.263 37.361 38.487 -1.439 0.000 0.965 77 N HN 0.369 nan 8.380 nan 0.000 0.438 78 L N 0.292 121.320 121.223 -0.325 0.000 2.083 78 L HA -0.129 4.211 4.340 0.001 0.000 0.209 78 L C 2.299 179.039 176.870 -0.216 0.000 1.083 78 L CA 1.182 55.929 54.840 -0.156 0.000 0.752 78 L CB -0.113 41.966 42.059 0.033 0.000 0.899 78 L HN 0.224 nan 8.230 nan 0.000 0.433 79 R N -1.041 119.329 120.500 -0.216 0.000 2.062 79 R HA -0.151 4.189 4.340 0.001 0.000 0.229 79 R C 2.333 178.472 176.300 -0.269 0.000 1.128 79 R CA 1.822 57.808 56.100 -0.190 0.000 0.960 79 R CB -0.714 29.499 30.300 -0.145 0.000 0.855 79 R HN 0.335 nan 8.270 nan 0.000 0.432 80 T N 0.690 115.017 114.554 -0.377 0.000 2.803 80 T HA -0.088 4.262 4.350 0.001 0.000 0.269 80 T C 1.864 176.167 174.700 -0.661 0.000 1.052 80 T CA 1.004 62.819 62.100 -0.475 0.000 1.136 80 T CB -0.064 68.463 68.868 -0.569 0.000 0.864 80 T HN 0.136 nan 8.240 nan 0.000 0.467 81 L N -0.102 120.707 121.223 -0.690 0.000 2.217 81 L HA 0.129 4.470 4.340 0.001 0.000 0.211 81 L C 2.683 179.341 176.870 -0.353 0.000 1.107 81 L CA 0.619 55.020 54.840 -0.732 0.000 0.783 81 L CB -0.387 41.021 42.059 -1.084 0.000 0.919 81 L HN 0.317 nan 8.230 nan 0.000 0.442 82 L N -0.484 120.587 121.223 -0.252 0.000 2.012 82 L HA -0.176 4.165 4.340 0.001 0.000 0.210 82 L C 2.610 179.468 176.870 -0.020 0.000 1.073 82 L CA 1.544 56.326 54.840 -0.097 0.000 0.748 82 L CB -1.056 40.952 42.059 -0.085 0.000 0.891 82 L HN 0.323 nan 8.230 nan 0.000 0.431 83 G N -1.142 107.626 108.800 -0.053 0.000 2.484 83 G HA2 -0.311 3.650 3.960 0.001 0.000 0.215 83 G HA3 -0.311 3.650 3.960 0.001 0.000 0.215 83 G C 1.273 176.227 174.900 0.090 0.000 1.219 83 G CA 0.625 45.739 45.100 0.023 0.000 0.791 83 G HN 0.178 nan 8.290 nan 0.000 0.550 84 Y N 0.207 120.382 120.300 -0.208 0.000 2.096 84 Y HA -0.190 4.361 4.550 0.000 0.000 0.276 84 Y C 2.382 178.097 175.900 -0.308 0.000 1.209 84 Y CA 1.009 58.918 58.100 -0.319 0.000 1.137 84 Y CB -0.862 37.291 38.460 -0.512 0.000 0.956 84 Y HN 0.332 nan 8.280 nan 0.000 0.506 85 Y N -0.555 119.828 120.300 0.139 0.000 2.468 85 Y HA 0.140 4.690 4.550 0.001 0.000 0.268 85 Y C 0.834 176.780 175.900 0.077 0.000 1.177 85 Y CA -0.282 57.886 58.100 0.113 0.000 1.265 85 Y CB -0.699 37.858 38.460 0.161 0.000 1.103 85 Y HN 0.146 nan 8.280 nan 0.000 0.522 86 N N 1.617 120.414 118.700 0.161 0.000 2.642 86 N HA -0.235 4.505 4.740 0.001 0.000 0.269 86 N C -0.909 174.671 175.510 0.117 0.000 1.073 86 N CA 0.579 53.693 53.050 0.107 0.000 0.748 86 N CB -0.663 37.875 38.487 0.085 0.000 0.894 86 N HN 0.529 nan 8.380 nan 0.000 0.548 87 Q N -0.114 119.751 119.800 0.109 0.000 2.418 87 Q HA 0.608 4.948 4.340 0.001 0.000 0.276 87 Q C 0.347 176.402 176.000 0.091 0.000 1.081 87 Q CA -0.893 54.977 55.803 0.113 0.000 0.864 87 Q CB 1.166 29.975 28.738 0.118 0.000 1.384 87 Q HN 0.335 nan 8.270 nan 0.000 0.467 88 S N -0.479 115.293 115.700 0.119 0.000 2.629 88 S HA 0.188 4.658 4.470 0.001 0.000 0.250 88 S C 0.507 175.163 174.600 0.092 0.000 1.318 88 S CA 0.341 58.600 58.200 0.098 0.000 0.970 88 S CB 0.162 63.423 63.200 0.102 0.000 0.996 88 S HN 0.746 nan 8.310 nan 0.000 0.563 89 A N -0.232 122.636 122.820 0.080 0.000 1.964 89 A HA 0.461 4.781 4.320 0.001 0.000 0.198 89 A C 1.869 179.501 177.584 0.080 0.000 1.599 89 A CA 0.586 52.664 52.037 0.068 0.000 0.968 89 A CB -0.973 18.051 19.000 0.040 0.000 1.029 89 A HN 0.753 nan 8.150 nan 0.000 0.508 90 G N 0.563 109.403 108.800 0.066 0.000 2.744 90 G HA2 0.345 4.305 3.960 0.001 0.000 0.211 90 G HA3 0.345 4.305 3.960 0.001 0.000 0.211 90 G C 0.908 175.846 174.900 0.063 0.000 1.143 90 G CA 0.672 45.804 45.100 0.055 0.000 0.788 90 G HN 0.752 nan 8.290 nan 0.000 0.534 91 G N -0.594 108.267 108.800 0.102 0.000 2.771 91 G HA2 0.327 4.287 3.960 0.001 0.000 0.242 91 G HA3 0.327 4.287 3.960 0.001 0.000 0.242 91 G C -0.119 174.797 174.900 0.027 0.000 1.233 91 G CA 0.447 45.594 45.100 0.079 0.000 0.858 91 G HN 0.212 nan 8.290 nan 0.000 0.591 92 T N 0.269 114.696 114.554 -0.211 0.000 2.770 92 T HA 0.557 4.908 4.350 0.001 0.000 0.283 92 T C -0.578 173.802 174.700 -0.534 0.000 0.988 92 T CA -0.637 61.334 62.100 -0.214 0.000 0.957 92 T CB 0.132 68.907 68.868 -0.155 0.000 0.930 92 T HN 0.562 nan 8.240 nan 0.000 0.443 93 H N 2.159 121.233 119.070 0.008 0.000 2.977 93 H HA 0.542 5.098 4.556 0.000 0.000 0.350 93 H C -0.734 174.598 175.328 0.007 0.000 1.238 93 H CA -0.694 55.336 56.048 -0.029 0.000 1.124 93 H CB 2.329 32.121 29.762 0.049 0.000 1.866 93 H HN 0.523 nan 8.280 nan 0.000 0.550 94 T N 1.912 116.524 114.554 0.097 0.000 2.912 94 T HA 0.385 4.735 4.350 0.001 0.000 0.299 94 T C -1.097 173.753 174.700 0.251 0.000 1.052 94 T CA -0.637 61.538 62.100 0.124 0.000 0.996 94 T CB 1.820 70.713 68.868 0.042 0.000 1.070 94 T HN 0.259 nan 8.240 nan 0.000 0.465 95 L N 3.863 125.293 121.223 0.345 0.000 2.439 95 L HA 0.658 4.998 4.340 0.001 0.000 0.270 95 L C -0.773 176.418 176.870 0.535 0.000 0.972 95 L CA -0.291 54.867 54.840 0.530 0.000 0.836 95 L CB 1.786 44.213 42.059 0.612 0.000 1.255 95 L HN 0.827 nan 8.230 nan 0.000 0.404 96 Q N 4.577 124.705 119.800 0.546 0.000 2.433 96 Q HA 0.699 5.040 4.340 0.001 0.000 0.279 96 Q C -1.482 174.838 176.000 0.534 0.000 1.105 96 Q CA -0.995 55.097 55.803 0.481 0.000 0.815 96 Q CB 2.352 31.249 28.738 0.266 0.000 1.403 96 Q HN 0.697 nan 8.270 nan 0.000 0.435 97 R N 2.408 123.157 120.500 0.415 0.000 2.686 97 R HA 0.590 4.930 4.340 0.001 0.000 0.286 97 R C -1.608 174.658 176.300 -0.056 0.000 0.969 97 R CA -0.768 55.302 56.100 -0.049 0.000 0.898 97 R CB 2.159 32.456 30.300 -0.004 0.000 1.183 97 R HN 0.857 nan 8.270 nan 0.000 0.456 98 M N 5.452 124.917 119.600 -0.226 0.000 2.213 98 M HA 0.300 4.780 4.480 0.001 0.000 0.286 98 M C -2.126 174.084 176.300 -0.151 0.000 1.008 98 M CA -0.646 54.458 55.300 -0.327 0.000 0.937 98 M CB 1.731 34.066 32.600 -0.441 0.000 1.600 98 M HN 0.759 nan 8.290 nan 0.000 0.450 99 Y N 2.226 122.444 120.300 -0.137 0.000 2.609 99 Y HA 0.974 5.524 4.550 0.001 0.000 0.342 99 Y C -0.431 175.575 175.900 0.177 0.000 1.058 99 Y CA -0.390 57.735 58.100 0.042 0.000 1.055 99 Y CB 1.476 39.960 38.460 0.040 0.000 1.292 99 Y HN 0.848 nan 8.280 nan 0.000 0.476 100 G N -0.584 108.531 108.800 0.524 0.000 2.325 100 G HA2 0.490 4.450 3.960 0.001 0.000 0.295 100 G HA3 0.490 4.450 3.960 0.001 0.000 0.295 100 G C -1.958 173.246 174.900 0.507 0.000 1.274 100 G CA -0.465 44.918 45.100 0.472 0.000 0.857 100 G HN 1.573 nan 8.290 nan 0.000 0.499 101 c N -0.352 118.502 118.600 0.424 0.000 3.146 101 c HA 0.712 5.282 4.570 0.001 0.000 0.405 101 c C -1.478 172.772 174.090 0.266 0.000 1.012 101 c CA -1.449 55.058 56.329 0.297 0.000 1.217 101 c CB 1.230 43.838 42.510 0.163 0.000 1.599 101 c HN 0.753 nan 8.230 nan 0.000 0.567 102 D N 1.349 121.889 120.400 0.232 0.000 2.181 102 D HA 0.673 5.314 4.640 0.001 0.000 0.248 102 D C -0.158 176.221 176.300 0.131 0.000 1.020 102 D CA -0.091 54.025 54.000 0.193 0.000 0.891 102 D CB 2.304 43.223 40.800 0.199 0.000 1.187 102 D HN 0.853 nan 8.370 nan 0.000 0.443 103 V N -1.792 118.205 119.914 0.138 0.000 2.823 103 V HA 0.895 5.015 4.120 0.001 0.000 0.312 103 V C 0.460 176.622 176.094 0.113 0.000 1.072 103 V CA -0.837 61.534 62.300 0.119 0.000 0.937 103 V CB 1.514 33.429 31.823 0.152 0.000 1.013 103 V HN 0.521 nan 8.190 nan 0.000 0.430 104 G N 1.420 110.269 108.800 0.082 0.000 2.563 104 G HA2 0.405 4.365 3.960 0.001 0.000 0.283 104 G HA3 0.405 4.365 3.960 0.001 0.000 0.283 104 G C 1.076 176.029 174.900 0.089 0.000 1.309 104 G CA 0.082 45.221 45.100 0.066 0.000 1.022 104 G HN 1.634 nan 8.290 nan 0.000 0.501 105 S N -0.677 115.061 115.700 0.064 0.000 2.419 105 S HA -0.192 4.278 4.470 0.001 0.000 0.235 105 S C 1.444 176.088 174.600 0.074 0.000 1.019 105 S CA 1.867 60.110 58.200 0.071 0.000 0.982 105 S CB -0.295 62.928 63.200 0.039 0.000 0.789 105 S HN 0.658 nan 8.310 nan 0.000 0.490 106 D N 0.320 120.754 120.400 0.056 0.000 2.319 106 D HA 0.271 4.912 4.640 0.001 0.000 0.230 106 D C 1.437 177.769 176.300 0.053 0.000 1.094 106 D CA 0.490 54.514 54.000 0.041 0.000 0.856 106 D CB -0.834 39.975 40.800 0.014 0.000 0.915 106 D HN 0.541 nan 8.370 nan 0.000 0.517 107 G N 0.079 108.947 108.800 0.114 0.000 2.189 107 G HA2 -0.401 3.559 3.960 0.001 0.000 0.267 107 G HA3 -0.401 3.559 3.960 0.001 0.000 0.267 107 G C 0.506 175.435 174.900 0.049 0.000 0.975 107 G CA 0.365 45.575 45.100 0.183 0.000 0.644 107 G HN 0.564 nan 8.290 nan 0.000 0.537 108 R N -0.440 120.067 120.500 0.012 0.000 2.500 108 R HA 0.654 4.995 4.340 0.001 0.000 0.275 108 R C 0.795 177.098 176.300 0.005 0.000 1.051 108 R CA -0.806 55.283 56.100 -0.020 0.000 1.088 108 R CB 0.433 30.715 30.300 -0.029 0.000 1.063 108 R HN 0.338 nan 8.270 nan 0.000 0.511 109 L N 3.057 124.273 121.223 -0.011 0.000 2.581 109 L HA -0.097 4.243 4.340 0.001 0.000 0.299 109 L C 0.175 177.044 176.870 -0.001 0.000 1.261 109 L CA 1.130 55.967 54.840 -0.005 0.000 0.866 109 L CB 0.298 42.338 42.059 -0.031 0.000 1.113 109 L HN 0.818 nan 8.230 nan 0.000 0.514 110 L N 2.476 123.704 121.223 0.007 0.000 2.806 110 L HA 0.419 4.759 4.340 0.001 0.000 0.242 110 L C -0.002 176.849 176.870 -0.030 0.000 1.068 110 L CA -0.305 54.537 54.840 0.005 0.000 0.923 110 L CB 0.267 42.349 42.059 0.038 0.000 1.364 110 L HN 0.820 nan 8.230 nan 0.000 0.511 111 R N -0.529 119.935 120.500 -0.060 0.000 2.633 111 R HA 0.495 4.835 4.340 0.001 0.000 0.255 111 R C -1.080 175.032 176.300 -0.314 0.000 1.106 111 R CA 0.103 56.081 56.100 -0.203 0.000 0.959 111 R CB 1.271 31.445 30.300 -0.211 0.000 1.259 111 R HN 0.064 nan 8.270 nan 0.000 0.453 112 G N 2.116 110.680 108.800 -0.393 0.000 2.434 112 G HA2 0.624 4.584 3.960 0.001 0.000 0.330 112 G HA3 0.624 4.584 3.960 0.001 0.000 0.330 112 G C -1.592 172.990 174.900 -0.530 0.000 1.155 112 G CA -0.287 44.639 45.100 -0.290 0.000 0.917 112 G HN 0.350 nan 8.290 nan 0.000 0.493 113 Y N -0.743 119.616 120.300 0.097 0.000 2.492 113 Y HA 0.620 5.170 4.550 0.000 0.000 0.346 113 Y C -0.173 175.795 175.900 0.113 0.000 0.997 113 Y CA -0.949 57.207 58.100 0.093 0.000 1.025 113 Y CB 3.147 41.657 38.460 0.083 0.000 1.263 113 Y HN 0.595 nan 8.280 nan 0.000 0.454 114 E N 2.616 122.959 120.200 0.238 0.000 2.683 114 E HA 0.343 4.694 4.350 0.001 0.000 0.339 114 E C -1.871 174.842 176.600 0.190 0.000 0.921 114 E CA -0.518 55.943 56.400 0.101 0.000 0.786 114 E CB 0.852 30.509 29.700 -0.072 0.000 1.363 114 E HN 0.615 nan 8.360 nan 0.000 0.401 115 Q N 2.463 122.263 119.800 -0.001 0.000 2.472 115 Q HA 0.617 4.958 4.340 0.001 0.000 0.281 115 Q C -1.267 174.633 176.000 -0.167 0.000 0.997 115 Q CA -0.991 54.898 55.803 0.144 0.000 0.828 115 Q CB 1.438 30.302 28.738 0.210 0.000 1.443 115 Q HN 0.277 nan 8.270 nan 0.000 0.390 116 F N 0.183 120.334 119.950 0.336 0.000 2.551 116 F HA 0.849 5.377 4.527 0.001 0.000 0.316 116 F C -0.484 175.539 175.800 0.371 0.000 1.089 116 F CA -0.832 57.380 58.000 0.354 0.000 0.915 116 F CB 2.641 41.855 39.000 0.357 0.000 1.186 116 F HN 0.782 nan 8.300 nan 0.000 0.456 117 A N 2.325 125.442 122.820 0.494 0.000 2.343 117 A HA 0.661 4.982 4.320 0.001 0.000 0.308 117 A C -2.278 175.565 177.584 0.431 0.000 1.092 117 A CA -0.595 51.691 52.037 0.416 0.000 0.751 117 A CB 0.846 20.022 19.000 0.293 0.000 1.203 117 A HN 0.673 nan 8.150 nan 0.000 0.452 118 Y N 1.803 122.252 120.300 0.248 0.000 2.352 118 Y HA 0.436 4.987 4.550 0.001 0.000 0.339 118 Y C 0.069 176.048 175.900 0.131 0.000 0.992 118 Y CA -0.701 57.501 58.100 0.169 0.000 1.100 118 Y CB 1.094 39.631 38.460 0.129 0.000 1.192 118 Y HN 0.903 nan 8.280 nan 0.000 0.458 119 D N 4.251 124.421 120.400 -0.384 0.000 2.811 119 D HA -0.200 4.440 4.640 0.001 0.000 0.231 119 D C 1.204 177.430 176.300 -0.124 0.000 1.157 119 D CA 2.025 55.815 54.000 -0.349 0.000 0.716 119 D CB -1.159 39.304 40.800 -0.561 0.000 1.077 119 D HN 1.203 nan 8.370 nan 0.000 0.428 120 G N -2.226 106.566 108.800 -0.014 0.000 2.241 120 G HA2 -0.357 3.604 3.960 0.001 0.000 0.244 120 G HA3 -0.357 3.604 3.960 0.001 0.000 0.244 120 G C 0.636 175.573 174.900 0.063 0.000 0.998 120 G CA 0.332 45.447 45.100 0.025 0.000 0.621 120 G HN 0.604 nan 8.290 nan 0.000 0.519 121 C N 1.939 121.286 119.300 0.077 0.000 2.366 121 C HA 0.634 5.094 4.460 0.001 0.000 0.345 121 C C 0.467 175.583 174.990 0.211 0.000 1.209 121 C CA -1.134 57.955 59.018 0.118 0.000 2.050 121 C CB 1.172 28.963 27.740 0.085 0.000 2.359 121 C HN 0.491 nan 8.230 nan 0.000 0.527 122 D N 0.021 120.543 120.400 0.203 0.000 2.449 122 D HA 0.047 4.687 4.640 0.001 0.000 0.236 122 D C -0.063 176.440 176.300 0.339 0.000 1.149 122 D CA 0.554 54.706 54.000 0.254 0.000 0.878 122 D CB 0.704 41.620 40.800 0.192 0.000 1.198 122 D HN 0.756 nan 8.370 nan 0.000 0.446 123 Y N 1.241 121.688 120.300 0.246 0.000 3.011 123 Y HA 0.373 4.924 4.550 0.001 0.000 0.231 123 Y C -0.037 175.972 175.900 0.181 0.000 0.983 123 Y CA -0.163 58.081 58.100 0.240 0.000 1.429 123 Y CB 0.903 39.534 38.460 0.286 0.000 1.491 123 Y HN 0.396 nan 8.280 nan 0.000 0.444 124 I N 0.914 121.675 120.570 0.318 0.000 2.787 124 I HA 0.660 4.830 4.170 0.001 0.000 0.294 124 I C -2.037 174.349 176.117 0.447 0.000 1.365 124 I CA -0.873 60.554 61.300 0.212 0.000 1.029 124 I CB 2.062 40.026 38.000 -0.060 0.000 1.313 124 I HN 0.178 nan 8.210 nan 0.000 0.431 125 A N 6.358 129.466 122.820 0.479 0.000 2.488 125 A HA 0.632 4.952 4.320 0.001 0.000 0.298 125 A C -1.701 176.198 177.584 0.526 0.000 1.044 125 A CA -0.531 51.813 52.037 0.511 0.000 0.693 125 A CB 1.649 20.845 19.000 0.327 0.000 1.272 125 A HN 0.672 nan 8.150 nan 0.000 0.402 126 L N 2.228 123.683 121.223 0.388 0.000 2.462 126 L HA 0.208 4.548 4.340 0.001 0.000 0.272 126 L C 0.400 177.219 176.870 -0.086 0.000 1.166 126 L CA 0.536 55.260 54.840 -0.193 0.000 0.880 126 L CB -0.391 41.458 42.059 -0.350 0.000 1.142 126 L HN 0.791 nan 8.230 nan 0.000 0.473 127 N N 2.934 121.545 118.700 -0.149 0.000 2.317 127 N HA -0.003 4.737 4.740 0.001 0.000 0.245 127 N C 0.728 176.169 175.510 -0.115 0.000 1.294 127 N CA 0.098 53.105 53.050 -0.071 0.000 0.924 127 N CB 0.392 38.849 38.487 -0.050 0.000 1.186 127 N HN 0.775 nan 8.380 nan 0.000 0.495 128 E N 0.479 120.629 120.200 -0.083 0.000 2.209 128 E HA -0.265 4.085 4.350 0.001 0.000 0.196 128 E C 0.646 177.179 176.600 -0.112 0.000 0.993 128 E CA 1.598 57.932 56.400 -0.111 0.000 0.819 128 E CB 0.015 29.675 29.700 -0.068 0.000 0.745 128 E HN 0.637 nan 8.360 nan 0.000 0.477 129 D N 0.353 120.695 120.400 -0.095 0.000 2.312 129 D HA -0.181 4.459 4.640 0.001 0.000 0.211 129 D C 1.077 177.312 176.300 -0.109 0.000 0.964 129 D CA 0.531 54.479 54.000 -0.086 0.000 0.877 129 D CB -0.361 40.399 40.800 -0.066 0.000 0.924 129 D HN 0.406 nan 8.370 nan 0.000 0.515 130 L N -1.470 119.659 121.223 -0.157 0.000 3.865 130 L HA -0.298 4.043 4.340 0.001 0.000 0.408 130 L C 1.016 177.784 176.870 -0.171 0.000 1.209 130 L CA 0.468 55.204 54.840 -0.174 0.000 0.940 130 L CB -1.553 40.442 42.059 -0.106 0.000 1.971 130 L HN 0.204 nan 8.230 nan 0.000 0.899 131 R N -1.407 118.974 120.500 -0.198 0.000 2.561 131 R HA 0.147 4.487 4.340 0.001 0.000 0.213 131 R C 0.851 177.046 176.300 -0.174 0.000 0.885 131 R CA 0.930 56.948 56.100 -0.137 0.000 1.002 131 R CB 0.837 31.100 30.300 -0.062 0.000 1.432 131 R HN 0.493 nan 8.270 nan 0.000 0.651 132 T N -2.182 112.236 114.554 -0.227 0.000 2.940 132 T HA 0.589 4.939 4.350 0.001 0.000 0.288 132 T C -1.010 173.519 174.700 -0.286 0.000 1.045 132 T CA -0.712 61.303 62.100 -0.143 0.000 1.018 132 T CB 1.697 70.561 68.868 -0.006 0.000 1.151 132 T HN 0.093 nan 8.240 nan 0.000 0.529 133 W N -0.281 121.096 121.300 0.129 0.000 2.864 133 W HA 0.588 5.248 4.660 0.000 0.000 0.343 133 W C -0.587 175.987 176.519 0.091 0.000 1.109 133 W CA -0.770 56.660 57.345 0.142 0.000 1.192 133 W CB 2.124 31.692 29.460 0.182 0.000 1.426 133 W HN 0.621 nan 8.180 nan 0.000 0.529 134 T N 2.349 117.113 114.554 0.351 0.000 2.770 134 T HA 0.634 4.985 4.350 0.001 0.000 0.283 134 T C -0.461 174.335 174.700 0.160 0.000 0.988 134 T CA -0.458 61.765 62.100 0.206 0.000 0.957 134 T CB 0.898 69.865 68.868 0.165 0.000 0.930 134 T HN 0.478 nan 8.240 nan 0.000 0.443 135 A N 2.530 125.394 122.820 0.073 0.000 2.256 135 A HA 0.772 5.092 4.320 0.001 0.000 0.317 135 A C 1.237 178.802 177.584 -0.032 0.000 1.318 135 A CA -0.480 51.533 52.037 -0.041 0.000 0.894 135 A CB 0.341 19.278 19.000 -0.105 0.000 1.165 135 A HN 0.976 nan 8.150 nan 0.000 0.525 136 A N 3.116 125.917 122.820 -0.032 0.000 1.862 136 A HA -0.050 4.270 4.320 0.001 0.000 0.214 136 A C 1.045 178.642 177.584 0.022 0.000 1.228 136 A CA 2.329 54.382 52.037 0.028 0.000 0.665 136 A CB -0.830 18.218 19.000 0.081 0.000 0.845 136 A HN 0.897 nan 8.150 nan 0.000 0.459 137 D N -3.487 116.927 120.400 0.023 0.000 2.570 137 D HA 0.417 5.057 4.640 0.001 0.000 0.266 137 D C 1.064 177.358 176.300 -0.010 0.000 1.182 137 D CA -0.565 53.467 54.000 0.054 0.000 1.088 137 D CB -0.054 40.848 40.800 0.169 0.000 1.186 137 D HN 0.052 nan 8.370 nan 0.000 0.618 138 M N -0.356 119.252 119.600 0.013 0.000 2.200 138 M HA 0.093 4.574 4.480 0.001 0.000 0.265 138 M C 2.050 178.271 176.300 -0.132 0.000 1.066 138 M CA 1.257 56.526 55.300 -0.052 0.000 1.127 138 M CB -1.384 31.197 32.600 -0.032 0.000 1.379 138 M HN 0.638 nan 8.290 nan 0.000 0.420 139 A N 0.419 123.165 122.820 -0.124 0.000 1.865 139 A HA -0.091 4.229 4.320 0.001 0.000 0.217 139 A C 2.357 179.811 177.584 -0.216 0.000 1.191 139 A CA 2.386 54.268 52.037 -0.257 0.000 0.623 139 A CB -1.099 17.589 19.000 -0.520 0.000 0.826 139 A HN 0.479 nan 8.150 nan 0.000 0.444 140 A N -1.459 121.140 122.820 -0.369 0.000 2.076 140 A HA -0.198 4.123 4.320 0.001 0.000 0.220 140 A C 2.048 179.370 177.584 -0.436 0.000 1.160 140 A CA 2.071 53.612 52.037 -0.826 0.000 0.653 140 A CB -0.477 17.853 19.000 -1.117 0.000 0.801 140 A HN 0.557 nan 8.150 nan 0.000 0.455 141 Q N -0.060 119.575 119.800 -0.275 0.000 2.124 141 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 141 Q C 1.760 177.640 176.000 -0.200 0.000 0.977 141 Q CA 1.647 57.335 55.803 -0.191 0.000 0.850 141 Q CB -0.419 28.237 28.738 -0.137 0.000 0.901 141 Q HN 0.759 nan 8.270 nan 0.000 0.429 142 I N -0.726 119.698 120.570 -0.244 0.000 2.142 142 I HA -0.315 3.855 4.170 0.001 0.000 0.240 142 I C 1.985 177.989 176.117 -0.188 0.000 1.078 142 I CA 1.561 62.714 61.300 -0.245 0.000 1.343 142 I CB -0.556 37.172 38.000 -0.453 0.000 1.046 142 I HN 0.220 nan 8.210 nan 0.000 0.405 143 T N 0.512 114.942 114.554 -0.207 0.000 2.652 143 T HA -0.258 4.092 4.350 0.001 0.000 0.267 143 T C 2.000 176.378 174.700 -0.538 0.000 1.039 143 T CA 1.590 63.435 62.100 -0.425 0.000 1.153 143 T CB -0.417 68.090 68.868 -0.602 0.000 0.863 143 T HN 0.309 nan 8.240 nan 0.000 0.428 144 R N 1.017 121.244 120.500 -0.454 0.000 2.134 144 R HA -0.208 4.132 4.340 0.001 0.000 0.248 144 R C 2.546 178.784 176.300 -0.104 0.000 1.143 144 R CA 1.936 57.858 56.100 -0.297 0.000 0.957 144 R CB -0.281 29.935 30.300 -0.140 0.000 0.867 144 R HN 0.303 nan 8.270 nan 0.000 0.441 145 R N 0.776 121.226 120.500 -0.083 0.000 2.082 145 R HA -0.176 4.164 4.340 0.001 0.000 0.234 145 R C 2.435 178.756 176.300 0.035 0.000 1.136 145 R CA 2.561 58.653 56.100 -0.015 0.000 0.935 145 R CB -0.198 30.075 30.300 -0.045 0.000 0.842 145 R HN 0.396 nan 8.270 nan 0.000 0.430 146 K N -1.268 119.154 120.400 0.036 0.000 2.148 146 K HA -0.151 4.169 4.320 0.001 0.000 0.204 146 K C 1.699 178.435 176.600 0.227 0.000 1.050 146 K CA 1.246 57.600 56.287 0.112 0.000 0.942 146 K CB -0.273 32.300 32.500 0.121 0.000 0.724 146 K HN 0.232 nan 8.250 nan 0.000 0.446 147 W N 2.529 123.752 121.300 -0.127 0.000 2.467 147 W HA 0.048 4.708 4.660 0.001 0.000 0.275 147 W C 1.787 178.314 176.519 0.014 0.000 1.239 147 W CA 0.500 57.753 57.345 -0.155 0.000 1.266 147 W CB -0.226 28.944 29.460 -0.484 0.000 1.112 147 W HN 0.241 nan 8.180 nan 0.000 0.576 148 E N -0.545 119.810 120.200 0.259 0.000 2.072 148 E HA -0.213 4.137 4.350 0.001 0.000 0.190 148 E C 1.959 178.662 176.600 0.170 0.000 0.982 148 E CA 1.059 57.620 56.400 0.268 0.000 0.803 148 E CB -0.112 29.718 29.700 0.218 0.000 0.755 148 E HN 0.103 nan 8.360 nan 0.000 0.453 149 Q N 0.375 120.247 119.800 0.121 0.000 2.046 149 Q HA -0.047 4.293 4.340 0.001 0.000 0.200 149 Q C 1.777 177.809 176.000 0.052 0.000 0.975 149 Q CA 1.679 57.526 55.803 0.074 0.000 0.836 149 Q CB -0.120 28.649 28.738 0.053 0.000 0.896 149 Q HN 0.242 nan 8.270 nan 0.000 0.428 150 A N -0.927 121.918 122.820 0.042 0.000 2.238 150 A HA 0.338 4.659 4.320 0.001 0.000 0.208 150 A C 1.259 178.826 177.584 -0.028 0.000 1.177 150 A CA 0.709 52.731 52.037 -0.024 0.000 0.804 150 A CB -0.680 18.265 19.000 -0.092 0.000 0.823 150 A HN 0.479 nan 8.150 nan 0.000 0.482 151 G N -1.329 107.503 108.800 0.054 0.000 2.246 151 G HA2 -0.065 3.895 3.960 0.001 0.000 0.273 151 G HA3 -0.065 3.895 3.960 0.001 0.000 0.273 151 G C 0.999 175.947 174.900 0.080 0.000 1.055 151 G CA 0.774 45.928 45.100 0.089 0.000 0.851 151 G HN 1.353 nan 8.290 nan 0.000 0.500 152 A N -0.235 122.633 122.820 0.080 0.000 1.940 152 A HA 0.235 4.556 4.320 0.001 0.000 0.219 152 A C 2.875 180.664 177.584 0.341 0.000 1.176 152 A CA 2.619 54.632 52.037 -0.040 0.000 0.631 152 A CB -0.774 18.027 19.000 -0.331 0.000 0.814 152 A HN 1.975 nan 8.150 nan 0.000 0.446 153 A N -0.133 123.055 122.820 0.614 0.000 1.892 153 A HA -0.210 4.110 4.320 0.001 0.000 0.218 153 A C 1.876 179.569 177.584 0.182 0.000 1.188 153 A CA 2.154 54.396 52.037 0.341 0.000 0.631 153 A CB -0.572 18.480 19.000 0.085 0.000 0.822 153 A HN 0.497 nan 8.150 nan 0.000 0.447 154 E N -1.403 118.877 120.200 0.134 0.000 2.110 154 E HA -0.152 4.199 4.350 0.001 0.000 0.193 154 E C 1.722 178.362 176.600 0.066 0.000 0.988 154 E CA 1.301 57.746 56.400 0.076 0.000 0.804 154 E CB -0.575 29.161 29.700 0.060 0.000 0.745 154 E HN 0.785 nan 8.360 nan 0.000 0.458 155 Y N -0.152 120.083 120.300 -0.107 0.000 2.053 155 Y HA -0.376 4.174 4.550 0.000 0.000 0.277 155 Y C 1.801 177.602 175.900 -0.164 0.000 1.159 155 Y CA 1.860 59.823 58.100 -0.229 0.000 1.125 155 Y CB -0.266 37.908 38.460 -0.476 0.000 0.969 155 Y HN 0.064 nan 8.280 nan 0.000 0.492 156 Y N -0.008 120.334 120.300 0.071 0.000 2.163 156 Y HA -0.211 4.339 4.550 0.001 0.000 0.288 156 Y C 2.719 178.630 175.900 0.019 0.000 1.136 156 Y CA 1.637 59.748 58.100 0.017 0.000 1.147 156 Y CB -1.044 37.514 38.460 0.164 0.000 0.987 156 Y HN 0.098 nan 8.280 nan 0.000 0.509 157 R N 0.819 121.419 120.500 0.165 0.000 2.113 157 R HA -0.267 4.073 4.340 0.001 0.000 0.244 157 R C 2.370 178.685 176.300 0.025 0.000 1.142 157 R CA 1.788 57.927 56.100 0.064 0.000 0.953 157 R CB -0.673 29.641 30.300 0.024 0.000 0.860 157 R HN 0.295 nan 8.270 nan 0.000 0.438 158 A N 0.012 122.831 122.820 -0.003 0.000 1.915 158 A HA -0.288 4.032 4.320 0.001 0.000 0.220 158 A C 2.130 179.713 177.584 -0.001 0.000 1.198 158 A CA 1.866 53.885 52.037 -0.030 0.000 0.647 158 A CB -1.119 17.829 19.000 -0.087 0.000 0.825 158 A HN 0.721 nan 8.150 nan 0.000 0.456 159 Y N -0.079 120.156 120.300 -0.110 0.000 2.153 159 Y HA -0.078 4.472 4.550 0.001 0.000 0.289 159 Y C 1.964 177.864 175.900 -0.001 0.000 1.127 159 Y CA 1.357 59.411 58.100 -0.077 0.000 1.131 159 Y CB -0.393 37.986 38.460 -0.134 0.000 0.995 159 Y HN 0.157 nan 8.280 nan 0.000 0.505 160 L N 1.181 122.326 121.223 -0.129 0.000 2.043 160 L HA -0.253 4.088 4.340 0.001 0.000 0.212 160 L C 2.297 179.062 176.870 -0.176 0.000 1.075 160 L CA 1.972 56.702 54.840 -0.184 0.000 0.752 160 L CB -1.552 40.512 42.059 0.009 0.000 0.891 160 L HN 0.410 nan 8.230 nan 0.000 0.432 161 E N -1.451 118.683 120.200 -0.110 0.000 2.150 161 E HA -0.099 4.252 4.350 0.001 0.000 0.193 161 E C 1.973 178.512 176.600 -0.100 0.000 0.985 161 E CA 0.956 57.304 56.400 -0.088 0.000 0.814 161 E CB -0.046 29.618 29.700 -0.059 0.000 0.752 161 E HN 0.603 nan 8.360 nan 0.000 0.466 162 G N 0.307 109.035 108.800 -0.120 0.000 2.682 162 G HA2 -0.102 3.858 3.960 0.001 0.000 0.200 162 G HA3 -0.102 3.858 3.960 0.001 0.000 0.200 162 G C 1.206 176.050 174.900 -0.093 0.000 1.179 162 G CA 0.155 45.196 45.100 -0.097 0.000 0.718 162 G HN 0.135 nan 8.290 nan 0.000 0.685 163 E N 0.089 120.247 120.200 -0.070 0.000 2.058 163 E HA -0.208 4.142 4.350 0.001 0.000 0.194 163 E C 2.422 179.050 176.600 0.048 0.000 0.997 163 E CA 1.748 58.194 56.400 0.076 0.000 0.801 163 E CB -0.353 29.502 29.700 0.258 0.000 0.746 163 E HN 0.391 nan 8.360 nan 0.000 0.450 164 c N -0.127 118.215 118.600 -0.429 0.000 2.418 164 c HA -0.143 4.428 4.570 0.001 0.000 0.280 164 c C 2.616 176.725 174.090 0.030 0.000 1.223 164 c CA 1.221 57.392 56.329 -0.263 0.000 1.736 164 c CB -1.141 41.097 42.510 -0.453 0.000 2.056 164 c HN 0.407 nan 8.230 nan 0.000 0.459 165 V N 1.582 121.473 119.914 -0.039 0.000 2.317 165 V HA -0.283 3.837 4.120 0.001 0.000 0.251 165 V C 2.552 178.648 176.094 0.003 0.000 1.065 165 V CA 2.709 65.016 62.300 0.012 0.000 1.049 165 V CB -1.090 30.709 31.823 -0.040 0.000 0.651 165 V HN 0.656 nan 8.190 nan 0.000 0.450 166 E N -1.202 118.961 120.200 -0.062 0.000 2.058 166 E HA -0.260 4.091 4.350 0.001 0.000 0.194 166 E C 2.054 178.532 176.600 -0.204 0.000 0.997 166 E CA 1.897 58.196 56.400 -0.168 0.000 0.801 166 E CB -0.259 29.308 29.700 -0.222 0.000 0.746 166 E HN 0.738 nan 8.360 nan 0.000 0.450 167 W N 0.840 122.060 121.300 -0.134 0.000 2.381 167 W HA -0.115 4.545 4.660 0.000 0.000 0.301 167 W C 2.214 178.450 176.519 -0.472 0.000 1.205 167 W CA 0.237 57.384 57.345 -0.329 0.000 1.285 167 W CB -0.503 28.832 29.460 -0.209 0.000 1.133 167 W HN 0.122 nan 8.180 nan 0.000 0.521 168 L N -0.007 121.274 121.223 0.096 0.000 2.129 168 L HA -0.266 4.074 4.340 0.001 0.000 0.212 168 L C 2.044 178.894 176.870 -0.034 0.000 1.087 168 L CA 2.154 57.073 54.840 0.132 0.000 0.757 168 L CB -1.174 40.992 42.059 0.179 0.000 0.896 168 L HN 0.033 nan 8.230 nan 0.000 0.434 169 H N -1.112 117.858 119.070 -0.167 0.000 2.363 169 H HA -0.045 4.511 4.556 0.001 0.000 0.301 169 H C 2.370 177.548 175.328 -0.250 0.000 1.074 169 H CA 1.696 57.619 56.048 -0.210 0.000 1.354 169 H CB 0.065 29.707 29.762 -0.201 0.000 1.397 169 H HN 0.209 nan 8.280 nan 0.000 0.516 170 R N -0.210 120.147 120.500 -0.238 0.000 2.094 170 R HA -0.202 4.138 4.340 0.001 0.000 0.239 170 R C 1.634 177.843 176.300 -0.151 0.000 1.137 170 R CA 1.879 57.806 56.100 -0.287 0.000 0.943 170 R CB -0.525 29.475 30.300 -0.500 0.000 0.850 170 R HN 0.330 nan 8.270 nan 0.000 0.433 171 Y N 0.195 120.490 120.300 -0.008 0.000 2.200 171 Y HA -0.103 4.448 4.550 0.000 0.000 0.290 171 Y C 2.074 177.690 175.900 -0.473 0.000 1.137 171 Y CA 0.800 58.829 58.100 -0.118 0.000 1.163 171 Y CB -0.663 37.788 38.460 -0.017 0.000 0.988 171 Y HN 0.044 nan 8.280 nan 0.000 0.518 172 L N -0.131 120.926 121.223 -0.277 0.000 2.131 172 L HA -0.208 4.133 4.340 0.001 0.000 0.210 172 L C 2.165 178.788 176.870 -0.412 0.000 1.092 172 L CA 1.437 56.018 54.840 -0.432 0.000 0.759 172 L CB -0.439 41.285 42.059 -0.559 0.000 0.903 172 L HN 0.213 nan 8.230 nan 0.000 0.435 173 K N -0.366 119.841 120.400 -0.320 0.000 2.167 173 K HA -0.062 4.258 4.320 0.001 0.000 0.203 173 K C 1.679 178.138 176.600 -0.236 0.000 1.052 173 K CA 0.756 56.899 56.287 -0.240 0.000 0.956 173 K CB -0.141 32.260 32.500 -0.165 0.000 0.735 173 K HN 0.184 nan 8.250 nan 0.000 0.451 174 N N 0.548 119.095 118.700 -0.255 0.000 2.430 174 N HA -0.079 4.661 4.740 0.001 0.000 0.186 174 N C 0.530 175.819 175.510 -0.368 0.000 1.032 174 N CA 0.932 53.866 53.050 -0.194 0.000 0.893 174 N CB 0.105 38.599 38.487 0.011 0.000 0.957 174 N HN 0.268 nan 8.380 nan 0.000 0.442 175 G N 0.000 108.409 108.800 -0.651 0.000 5.446 175 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 175 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 175 G CA 0.000 44.715 45.100 -0.643 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925