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 3h02_1_D DATA FIRST_RESID 5 DATA SEQUENCE DETXLYAPVE WHDCSEGYTD IRYEKSTDGI AKITINRPQV RNAFRPLTVK DATA SEQUENCE EXIQALADAR YDDNVGVIIL TGEGDKAFCA GGDQXXXXXX XXXXXXXXXX DATA SEQUENCE XLNVLDFQRQ IRTCPKPVVA XVAGYSIGGG HVLHXXCDLT IAAENAIFGQ DATA SEQUENCE TGPKVGSFDG GWGASYXARI VGQKKAREIW FLCRQYDAQQ ALDXGLVNTV DATA SEQUENCE VPLADLEKET VRWCREXLQN SPXALRCLKA ALNADCDGQA GLQELAGNAT DATA SEQUENCE XLFYXTEEGQ EGRNAFNQKR QPDFSKFKRN P 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.277 176.300 -0.038 0.000 2.045 5 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 5 D CB 0.000 40.779 40.800 -0.036 0.000 0.688 6 E N -0.277 119.921 120.200 -0.005 0.000 2.204 6 E HA -0.047 4.305 4.350 0.004 0.000 0.195 6 E C 1.183 177.843 176.600 0.099 0.000 0.990 6 E CA 0.984 57.407 56.400 0.038 0.000 0.821 6 E CB 0.160 29.958 29.700 0.163 0.000 0.750 6 E HN 0.657 nan 8.360 nan 0.000 0.477 10 Y N 1.990 122.298 120.300 0.012 0.000 2.470 10 Y HA 0.507 5.059 4.550 0.003 0.000 0.284 10 Y C 1.403 177.303 175.900 -0.001 0.000 1.188 10 Y CA -0.176 57.933 58.100 0.015 0.000 1.269 10 Y CB -0.349 38.124 38.460 0.021 0.000 1.094 10 Y HN 0.128 nan 8.280 nan 0.000 0.518 11 A N 1.735 124.606 122.820 0.086 0.000 2.448 11 A HA 0.250 4.573 4.320 0.004 0.000 0.239 11 A C -1.874 175.723 177.584 0.021 0.000 1.080 11 A CA -1.095 50.967 52.037 0.041 0.000 0.779 11 A CB -0.401 18.600 19.000 0.003 0.000 1.026 11 A HN 0.064 nan 8.150 nan 0.000 0.499 12 P HA 0.199 nan 4.420 nan 0.000 0.269 12 P C -0.602 176.645 177.300 -0.089 0.000 1.217 12 P CA -0.025 63.061 63.100 -0.025 0.000 0.783 12 P CB 0.647 32.334 31.700 -0.023 0.000 0.898 13 V N 2.067 121.890 119.914 -0.151 0.000 2.448 13 V HA 0.226 4.348 4.120 0.004 0.000 0.295 13 V C -0.326 175.522 176.094 -0.410 0.000 1.025 13 V CA -0.575 61.521 62.300 -0.340 0.000 0.859 13 V CB 1.242 32.757 31.823 -0.513 0.000 0.988 13 V HN 0.379 nan 8.190 nan 0.000 0.431 14 E N 6.336 126.311 120.200 -0.375 0.000 2.035 14 E HA 0.216 4.568 4.350 0.004 0.000 0.271 14 E C -1.126 175.269 176.600 -0.342 0.000 0.953 14 E CA -0.024 56.201 56.400 -0.292 0.000 0.777 14 E CB 0.923 30.554 29.700 -0.115 0.000 1.104 14 E HN 0.707 nan 8.360 nan 0.000 0.408 15 W N 1.982 123.189 121.300 -0.154 0.000 2.251 15 W HA 0.191 4.852 4.660 0.003 0.000 0.329 15 W C 0.926 177.252 176.519 -0.322 0.000 1.234 15 W CA -0.383 56.894 57.345 -0.114 0.000 1.228 15 W CB 0.867 30.289 29.460 -0.064 0.000 1.135 15 W HN 0.296 nan 8.180 nan 0.000 0.576 16 H N 1.685 120.909 119.070 0.257 0.000 2.658 16 H HA 0.088 4.645 4.556 0.003 0.000 0.337 16 H C -1.104 174.271 175.328 0.078 0.000 1.009 16 H CA -0.982 55.139 56.048 0.123 0.000 1.231 16 H CB 1.746 31.549 29.762 0.069 0.000 1.508 16 H HN 0.307 nan 8.280 nan 0.000 0.517 17 D N 1.629 122.110 120.400 0.135 0.000 2.389 17 D HA 0.076 4.718 4.640 0.004 0.000 0.247 17 D C -0.087 176.255 176.300 0.072 0.000 1.128 17 D CA 0.054 54.099 54.000 0.075 0.000 0.884 17 D CB 0.641 41.479 40.800 0.063 0.000 1.194 17 D HN 0.456 nan 8.370 nan 0.000 0.441 18 C N 2.514 121.845 119.300 0.052 0.000 3.245 18 C HA 0.218 4.680 4.460 0.004 0.000 0.254 18 C C 1.256 176.421 174.990 0.292 0.000 1.931 18 C CA -0.458 58.626 59.018 0.111 0.000 1.726 18 C CB -0.850 26.876 27.740 -0.024 0.000 3.348 18 C HN 0.563 nan 8.230 nan 0.000 0.458 19 S N 0.425 116.276 115.700 0.251 0.000 2.605 19 S HA 0.016 4.488 4.470 0.004 0.000 0.217 19 S C 0.417 175.198 174.600 0.302 0.000 0.958 19 S CA 0.184 58.610 58.200 0.377 0.000 0.919 19 S CB -0.094 63.233 63.200 0.213 0.000 0.780 19 S HN 0.694 nan 8.310 nan 0.000 0.507 20 E N 1.380 121.679 120.200 0.165 0.000 2.417 20 E HA 0.363 4.715 4.350 0.004 0.000 0.261 20 E C 1.159 177.717 176.600 -0.070 0.000 1.000 20 E CA 0.926 57.358 56.400 0.053 0.000 0.919 20 E CB -0.152 29.569 29.700 0.035 0.000 0.955 20 E HN 0.269 nan 8.360 nan 0.000 0.455 21 G N 3.276 112.019 108.800 -0.096 0.000 2.213 21 G HA2 -0.269 3.693 3.960 0.004 0.000 0.236 21 G HA3 -0.269 3.693 3.960 0.004 0.000 0.236 21 G C -0.448 174.291 174.900 -0.267 0.000 0.991 21 G CA 0.091 45.059 45.100 -0.219 0.000 0.629 21 G HN 0.435 nan 8.290 nan 0.000 0.517 22 Y N 0.909 121.214 120.300 0.008 0.000 2.342 22 Y HA 0.614 5.165 4.550 0.003 0.000 0.334 22 Y C 1.681 177.576 175.900 -0.009 0.000 1.067 22 Y CA 0.339 58.435 58.100 -0.007 0.000 1.128 22 Y CB 2.013 40.471 38.460 -0.004 0.000 1.200 22 Y HN 0.030 nan 8.280 nan 0.000 0.464 23 T N -0.017 114.626 114.554 0.148 0.000 3.004 23 T HA -0.039 4.313 4.350 0.004 0.000 0.243 23 T C 0.627 175.357 174.700 0.051 0.000 1.020 23 T CA 0.808 62.952 62.100 0.073 0.000 1.145 23 T CB 0.049 68.942 68.868 0.041 0.000 0.876 23 T HN 0.516 nan 8.240 nan 0.000 0.449 24 D N 1.204 121.628 120.400 0.040 0.000 2.350 24 D HA 0.236 4.878 4.640 0.004 0.000 0.213 24 D C 0.721 177.000 176.300 -0.036 0.000 1.031 24 D CA 0.155 54.154 54.000 -0.001 0.000 0.861 24 D CB 0.220 41.014 40.800 -0.010 0.000 0.926 24 D HN 0.559 nan 8.370 nan 0.000 0.520 25 I N -3.311 117.232 120.570 -0.046 0.000 3.145 25 I HA 0.561 4.733 4.170 0.004 0.000 0.313 25 I C -0.777 175.294 176.117 -0.077 0.000 1.122 25 I CA -1.239 59.994 61.300 -0.113 0.000 0.987 25 I CB 2.401 40.251 38.000 -0.250 0.000 1.236 25 I HN -0.461 nan 8.210 nan 0.000 0.453 26 R N 1.403 121.851 120.500 -0.087 0.000 2.778 26 R HA 0.565 4.907 4.340 0.004 0.000 0.277 26 R C -1.917 174.374 176.300 -0.015 0.000 0.977 26 R CA -0.879 55.201 56.100 -0.034 0.000 0.950 26 R CB 2.333 32.601 30.300 -0.053 0.000 1.165 26 R HN 0.676 nan 8.270 nan 0.000 0.474 27 Y N 1.064 121.285 120.300 -0.131 0.000 2.361 27 Y HA 0.334 4.886 4.550 0.005 0.000 0.328 27 Y C -1.328 174.553 175.900 -0.031 0.000 1.044 27 Y CA -0.794 57.232 58.100 -0.124 0.000 1.085 27 Y CB 1.648 40.006 38.460 -0.171 0.000 1.194 27 Y HN 0.626 nan 8.280 nan 0.000 0.438 28 E N 4.286 124.308 120.200 -0.297 0.000 2.393 28 E HA 0.584 4.936 4.350 0.004 0.000 0.273 28 E C -1.515 175.004 176.600 -0.136 0.000 0.918 28 E CA -1.305 54.969 56.400 -0.210 0.000 0.773 28 E CB 2.728 32.309 29.700 -0.199 0.000 1.275 28 E HN 0.442 nan 8.360 nan 0.000 0.451 29 K N 0.870 121.339 120.400 0.115 0.000 2.443 29 K HA 0.374 4.697 4.320 0.004 0.000 0.252 29 K C -0.926 175.912 176.600 0.396 0.000 0.933 29 K CA -0.688 55.727 56.287 0.212 0.000 0.792 29 K CB 2.087 34.597 32.500 0.017 0.000 1.185 29 K HN 0.582 nan 8.250 nan 0.000 0.425 30 S N 0.435 116.318 115.700 0.304 0.000 2.632 30 S HA 0.124 4.596 4.470 0.004 0.000 0.271 30 S C 0.936 175.564 174.600 0.048 0.000 1.260 30 S CA -0.514 57.704 58.200 0.031 0.000 1.010 30 S CB 1.316 64.290 63.200 -0.376 0.000 0.965 30 S HN 0.542 nan 8.310 nan 0.000 0.534 31 T N 1.046 115.624 114.554 0.040 0.000 2.929 31 T HA -0.076 4.276 4.350 0.004 0.000 0.271 31 T C 0.798 175.475 174.700 -0.039 0.000 1.085 31 T CA 1.550 63.635 62.100 -0.025 0.000 1.125 31 T CB -0.538 68.337 68.868 0.013 0.000 0.874 31 T HN 0.890 nan 8.240 nan 0.000 0.494 32 D N -0.057 120.313 120.400 -0.050 0.000 2.388 32 D HA 0.303 4.946 4.640 0.004 0.000 0.221 32 D C 1.265 177.553 176.300 -0.020 0.000 1.133 32 D CA 0.215 54.190 54.000 -0.042 0.000 0.831 32 D CB -0.360 40.405 40.800 -0.059 0.000 0.962 32 D HN 0.373 nan 8.370 nan 0.000 0.502 33 G N 0.330 109.130 108.800 0.000 0.000 2.148 33 G HA2 -0.190 3.772 3.960 0.004 0.000 0.203 33 G HA3 -0.190 3.772 3.960 0.004 0.000 0.203 33 G C -0.091 174.848 174.900 0.066 0.000 0.993 33 G CA -0.150 44.967 45.100 0.029 0.000 0.661 33 G HN 0.385 nan 8.290 nan 0.000 0.518 34 I N 1.239 121.864 120.570 0.092 0.000 2.359 34 I HA 0.667 4.839 4.170 0.004 0.000 0.294 34 I C 0.587 176.876 176.117 0.288 0.000 0.987 34 I CA -0.657 60.753 61.300 0.183 0.000 1.225 34 I CB 1.909 40.038 38.000 0.216 0.000 1.366 34 I HN 0.246 nan 8.210 nan 0.000 0.466 35 A N 6.363 129.330 122.820 0.244 0.000 2.317 35 A HA 0.652 4.974 4.320 0.004 0.000 0.327 35 A C -0.567 177.132 177.584 0.192 0.000 1.178 35 A CA -0.625 51.537 52.037 0.207 0.000 0.817 35 A CB 1.120 20.250 19.000 0.216 0.000 1.189 35 A HN 0.740 nan 8.150 nan 0.000 0.489 36 K N 2.868 123.299 120.400 0.053 0.000 2.463 36 K HA 0.630 4.952 4.320 0.004 0.000 0.255 36 K C -1.652 174.955 176.600 0.013 0.000 0.942 36 K CA -0.368 55.874 56.287 -0.075 0.000 0.814 36 K CB 0.990 33.175 32.500 -0.525 0.000 1.122 36 K HN 0.684 nan 8.250 nan 0.000 0.425 37 I N 3.731 124.335 120.570 0.057 0.000 2.330 37 I HA 0.214 4.386 4.170 0.004 0.000 0.289 37 I C -0.531 175.552 176.117 -0.057 0.000 1.001 37 I CA -0.598 60.719 61.300 0.027 0.000 1.193 37 I CB 2.002 40.008 38.000 0.010 0.000 1.345 37 I HN 0.532 nan 8.210 nan 0.000 0.461 38 T N 7.003 121.497 114.554 -0.100 0.000 2.786 38 T HA 0.511 4.863 4.350 0.004 0.000 0.283 38 T C 0.132 174.756 174.700 -0.128 0.000 0.992 38 T CA -0.414 61.616 62.100 -0.117 0.000 0.954 38 T CB 1.091 69.884 68.868 -0.125 0.000 0.934 38 T HN 0.267 nan 8.240 nan 0.000 0.440 39 I N 3.735 124.217 120.570 -0.146 0.000 2.533 39 I HA 0.133 4.306 4.170 0.004 0.000 0.284 39 I C 0.710 176.771 176.117 -0.093 0.000 1.109 39 I CA -0.161 61.061 61.300 -0.130 0.000 1.412 39 I CB 0.380 38.293 38.000 -0.145 0.000 1.396 39 I HN 0.500 nan 8.210 nan 0.000 0.543 40 N N 6.870 125.528 118.700 -0.070 0.000 2.990 40 N HA 0.272 5.014 4.740 0.004 0.000 0.288 40 N C -0.627 174.863 175.510 -0.033 0.000 1.624 40 N CA -0.389 52.632 53.050 -0.047 0.000 0.961 40 N CB 0.172 38.636 38.487 -0.038 0.000 1.259 40 N HN 0.463 nan 8.380 nan 0.000 0.489 41 R N 1.038 121.518 120.500 -0.034 0.000 2.638 41 R HA 0.228 4.570 4.340 0.004 0.000 0.269 41 R C -1.834 174.451 176.300 -0.025 0.000 1.393 41 R CA -1.002 55.082 56.100 -0.026 0.000 1.531 41 R CB 1.189 31.474 30.300 -0.026 0.000 1.327 41 R HN 0.237 nan 8.270 nan 0.000 0.709 42 P HA -0.259 nan 4.420 nan 0.000 0.219 42 P C 1.103 178.398 177.300 -0.010 0.000 1.146 42 P CA 1.212 64.306 63.100 -0.010 0.000 0.808 42 P CB 0.363 32.059 31.700 -0.006 0.000 0.779 43 Q N 1.032 120.824 119.800 -0.014 0.000 2.291 43 Q HA -0.075 4.267 4.340 0.004 0.000 0.206 43 Q C 1.356 177.341 176.000 -0.024 0.000 0.976 43 Q CA 1.813 57.607 55.803 -0.016 0.000 0.875 43 Q CB -1.388 27.341 28.738 -0.015 0.000 0.927 43 Q HN 0.317 nan 8.270 nan 0.000 0.450 44 V N -2.830 117.065 119.914 -0.031 0.000 2.915 44 V HA 0.465 4.587 4.120 0.004 0.000 0.364 44 V C 0.079 176.141 176.094 -0.053 0.000 1.354 44 V CA -0.489 61.782 62.300 -0.047 0.000 1.213 44 V CB -0.603 31.188 31.823 -0.054 0.000 1.268 44 V HN 0.242 nan 8.190 nan 0.000 0.557 45 R N 1.322 121.803 120.500 -0.031 0.000 3.641 45 R HA -0.204 4.138 4.340 0.004 0.000 0.286 45 R C 0.475 176.768 176.300 -0.012 0.000 1.153 45 R CA 0.701 56.795 56.100 -0.011 0.000 0.775 45 R CB -2.028 28.245 30.300 -0.044 0.000 1.215 45 R HN 0.734 nan 8.270 nan 0.000 0.474 46 N N -2.692 115.992 118.700 -0.026 0.000 2.725 46 N HA -0.208 4.534 4.740 0.004 0.000 0.249 46 N C 0.095 175.578 175.510 -0.045 0.000 1.103 46 N CA 1.417 54.443 53.050 -0.040 0.000 0.707 46 N CB -1.052 37.403 38.487 -0.054 0.000 1.043 46 N HN 0.647 nan 8.380 nan 0.000 0.553 47 A N 0.073 122.848 122.820 -0.075 0.000 2.466 47 A HA 0.435 4.757 4.320 0.004 0.000 0.238 47 A C 0.504 178.024 177.584 -0.107 0.000 1.074 47 A CA -0.113 51.827 52.037 -0.162 0.000 0.774 47 A CB 0.031 18.911 19.000 -0.200 0.000 1.015 47 A HN 0.320 nan 8.150 nan 0.000 0.498 48 F N -0.305 119.619 119.950 -0.042 0.000 2.425 48 F HA 0.790 5.319 4.527 0.003 0.000 0.331 48 F C 0.322 176.097 175.800 -0.043 0.000 1.085 48 F CA -1.117 56.847 58.000 -0.060 0.000 1.028 48 F CB 1.029 39.981 39.000 -0.079 0.000 1.177 48 F HN 0.545 nan 8.300 nan 0.000 0.487 49 R N 1.937 122.546 120.500 0.181 0.000 2.797 49 R HA 0.384 4.726 4.340 0.004 0.000 0.251 49 R C -1.971 174.412 176.300 0.139 0.000 1.107 49 R CA -1.782 54.385 56.100 0.112 0.000 1.084 49 R CB 0.827 31.153 30.300 0.043 0.000 1.205 49 R HN 0.327 nan 8.270 nan 0.000 0.515 50 P HA -0.147 nan 4.420 nan 0.000 0.218 50 P C 1.183 178.488 177.300 0.009 0.000 1.149 50 P CA 0.808 63.940 63.100 0.054 0.000 0.817 50 P CB 0.192 31.916 31.700 0.039 0.000 0.785 51 L N -0.556 120.674 121.223 0.011 0.000 2.046 51 L HA -0.118 4.224 4.340 0.004 0.000 0.208 51 L C 1.900 178.756 176.870 -0.025 0.000 1.077 51 L CA 2.235 57.073 54.840 -0.002 0.000 0.747 51 L CB -1.714 40.349 42.059 0.008 0.000 0.896 51 L HN -0.063 nan 8.230 nan 0.000 0.432 52 T N -1.083 113.459 114.554 -0.020 0.000 2.720 52 T HA -0.168 4.184 4.350 0.004 0.000 0.268 52 T C 1.979 176.567 174.700 -0.188 0.000 1.037 52 T CA 1.687 63.748 62.100 -0.065 0.000 1.144 52 T CB -0.535 68.335 68.868 0.004 0.000 0.864 52 T HN 0.222 nan 8.240 nan 0.000 0.444 53 V N 1.544 121.336 119.914 -0.203 0.000 2.358 53 V HA -0.147 3.975 4.120 0.004 0.000 0.246 53 V C 2.516 178.423 176.094 -0.312 0.000 1.047 53 V CA 1.670 63.737 62.300 -0.388 0.000 1.035 53 V CB -0.540 31.094 31.823 -0.316 0.000 0.658 53 V HN 0.345 nan 8.190 nan 0.000 0.452 54 K N 0.863 121.172 120.400 -0.153 0.000 2.057 54 K HA -0.131 4.191 4.320 0.004 0.000 0.207 54 K C 1.139 177.690 176.600 -0.081 0.000 1.049 54 K CA 1.154 57.389 56.287 -0.088 0.000 0.931 54 K CB -0.244 32.236 32.500 -0.034 0.000 0.714 54 K HN 0.632 nan 8.250 nan 0.000 0.440 58 Q N 1.672 121.466 119.800 -0.011 0.000 2.050 58 Q HA -0.117 4.226 4.340 0.004 0.000 0.202 58 Q C 2.304 178.283 176.000 -0.034 0.000 0.980 58 Q CA 2.065 57.889 55.803 0.035 0.000 0.840 58 Q CB -0.097 28.722 28.738 0.135 0.000 0.898 58 Q HN 0.605 nan 8.270 nan 0.000 0.424 59 A N 1.098 123.778 122.820 -0.235 0.000 1.877 59 A HA -0.190 4.132 4.320 0.004 0.000 0.216 59 A C 2.076 179.423 177.584 -0.395 0.000 1.186 59 A CA 1.310 52.943 52.037 -0.674 0.000 0.620 59 A CB -0.662 17.674 19.000 -1.106 0.000 0.822 59 A HN 0.334 nan 8.150 nan 0.000 0.443 60 L N -0.278 120.867 121.223 -0.130 0.000 2.083 60 L HA -0.027 4.315 4.340 0.004 0.000 0.209 60 L C 2.640 179.554 176.870 0.073 0.000 1.083 60 L CA 2.077 56.937 54.840 0.033 0.000 0.752 60 L CB -0.821 41.329 42.059 0.152 0.000 0.899 60 L HN 0.347 nan 8.230 nan 0.000 0.433 61 A N -0.933 121.944 122.820 0.095 0.000 1.933 61 A HA -0.269 4.053 4.320 0.004 0.000 0.218 61 A C 2.187 179.937 177.584 0.276 0.000 1.175 61 A CA 1.857 54.011 52.037 0.195 0.000 0.628 61 A CB -0.903 18.203 19.000 0.178 0.000 0.814 61 A HN 0.627 nan 8.150 nan 0.000 0.444 62 D N 0.137 120.642 120.400 0.175 0.000 2.097 62 D HA -0.102 4.540 4.640 0.004 0.000 0.195 62 D C 2.144 178.611 176.300 0.279 0.000 0.989 62 D CA 1.522 55.663 54.000 0.236 0.000 0.827 62 D CB -0.157 40.782 40.800 0.233 0.000 0.966 62 D HN 0.314 nan 8.370 nan 0.000 0.456 63 A N 1.467 124.447 122.820 0.266 0.000 1.940 63 A HA -0.202 4.120 4.320 0.004 0.000 0.219 63 A C 2.360 180.024 177.584 0.134 0.000 1.176 63 A CA 1.739 53.922 52.037 0.245 0.000 0.631 63 A CB -0.695 18.454 19.000 0.248 0.000 0.814 63 A HN 0.304 nan 8.150 nan 0.000 0.446 64 R N -1.659 118.888 120.500 0.080 0.000 2.073 64 R HA -0.181 4.161 4.340 0.004 0.000 0.234 64 R C 1.635 177.855 176.300 -0.134 0.000 1.134 64 R CA 2.063 58.121 56.100 -0.071 0.000 0.952 64 R CB -0.423 29.772 30.300 -0.175 0.000 0.850 64 R HN 0.572 nan 8.270 nan 0.000 0.433 65 Y N 0.322 120.657 120.300 0.058 0.000 2.546 65 Y HA 0.052 4.604 4.550 0.003 0.000 0.287 65 Y C 0.296 176.229 175.900 0.055 0.000 1.158 65 Y CA 0.048 58.178 58.100 0.050 0.000 1.307 65 Y CB 0.050 38.537 38.460 0.046 0.000 1.036 65 Y HN 0.078 nan 8.280 nan 0.000 0.532 66 D N 0.733 121.244 120.400 0.186 0.000 2.336 66 D HA -0.043 4.599 4.640 0.004 0.000 0.249 66 D C 0.817 177.170 176.300 0.088 0.000 1.213 66 D CA 0.120 54.202 54.000 0.137 0.000 0.870 66 D CB 0.679 41.564 40.800 0.142 0.000 1.076 66 D HN 0.123 nan 8.370 nan 0.000 0.483 67 D N 2.954 123.398 120.400 0.073 0.000 2.263 67 D HA -0.147 4.495 4.640 0.004 0.000 0.208 67 D C 0.855 177.177 176.300 0.036 0.000 0.971 67 D CA 0.844 54.872 54.000 0.047 0.000 0.867 67 D CB 0.258 41.083 40.800 0.042 0.000 0.929 67 D HN 0.328 nan 8.370 nan 0.000 0.492 68 N N -0.557 118.167 118.700 0.039 0.000 2.422 68 N HA -0.009 4.733 4.740 0.004 0.000 0.181 68 N C -0.276 175.255 175.510 0.035 0.000 1.080 68 N CA 0.106 53.172 53.050 0.027 0.000 0.893 68 N CB 0.806 39.302 38.487 0.016 0.000 0.973 68 N HN 0.067 nan 8.380 nan 0.000 0.456 69 V N 0.379 120.324 119.914 0.052 0.000 2.407 69 V HA 0.428 4.550 4.120 0.004 0.000 0.278 69 V C 1.284 177.409 176.094 0.052 0.000 1.037 69 V CA -0.339 62.000 62.300 0.065 0.000 0.900 69 V CB 1.377 33.259 31.823 0.097 0.000 0.983 69 V HN 0.185 nan 8.190 nan 0.000 0.459 70 G N 3.758 112.588 108.800 0.049 0.000 2.724 70 G HA2 0.311 4.273 3.960 0.004 0.000 0.205 70 G HA3 0.311 4.273 3.960 0.004 0.000 0.205 70 G C 0.154 175.081 174.900 0.046 0.000 1.112 70 G CA 0.261 45.384 45.100 0.037 0.000 0.793 70 G HN 0.493 nan 8.290 nan 0.000 0.526 71 V N 0.764 120.719 119.914 0.069 0.000 2.925 71 V HA 0.550 4.672 4.120 0.004 0.000 0.311 71 V C -1.116 175.047 176.094 0.114 0.000 1.104 71 V CA -0.759 61.591 62.300 0.082 0.000 0.954 71 V CB 2.375 34.251 31.823 0.088 0.000 1.022 71 V HN 0.131 nan 8.190 nan 0.000 0.427 72 I N 3.864 124.499 120.570 0.109 0.000 2.465 72 I HA 0.529 4.701 4.170 0.004 0.000 0.291 72 I C -0.788 175.408 176.117 0.132 0.000 1.014 72 I CA -0.419 60.960 61.300 0.131 0.000 1.093 72 I CB 1.983 40.049 38.000 0.110 0.000 1.267 72 I HN 0.383 nan 8.210 nan 0.000 0.431 73 I N 6.210 126.869 120.570 0.148 0.000 2.412 73 I HA 0.350 4.522 4.170 0.004 0.000 0.296 73 I C -0.837 175.354 176.117 0.123 0.000 0.987 73 I CA -0.766 60.616 61.300 0.136 0.000 1.180 73 I CB 1.884 39.969 38.000 0.141 0.000 1.340 73 I HN 0.311 nan 8.210 nan 0.000 0.455 74 L N 6.387 127.709 121.223 0.164 0.000 2.322 74 L HA 0.707 5.049 4.340 0.004 0.000 0.281 74 L C -0.354 176.680 176.870 0.274 0.000 1.014 74 L CA 0.432 55.386 54.840 0.189 0.000 0.815 74 L CB 1.687 43.898 42.059 0.252 0.000 1.247 74 L HN 0.688 nan 8.230 nan 0.000 0.421 75 T N 2.315 116.932 114.554 0.105 0.000 2.731 75 T HA 0.809 5.161 4.350 0.004 0.000 0.300 75 T C -0.884 173.743 174.700 -0.121 0.000 1.283 75 T CA -0.097 62.076 62.100 0.122 0.000 1.005 75 T CB 1.333 70.264 68.868 0.105 0.000 1.420 75 T HN 0.868 nan 8.240 nan 0.000 0.503 76 G N 0.728 109.492 108.800 -0.060 0.000 2.481 76 G HA2 0.569 4.531 3.960 0.004 0.000 0.315 76 G HA3 0.569 4.531 3.960 0.004 0.000 0.315 76 G C -1.086 173.790 174.900 -0.039 0.000 1.231 76 G CA -0.490 44.546 45.100 -0.107 0.000 0.968 76 G HN 0.703 nan 8.290 nan 0.000 0.482 77 E N 0.243 120.414 120.200 -0.049 0.000 2.376 77 E HA 0.478 4.830 4.350 0.004 0.000 0.266 77 E C 0.934 177.527 176.600 -0.011 0.000 1.009 77 E CA 1.471 57.851 56.400 -0.034 0.000 0.902 77 E CB 0.304 29.982 29.700 -0.037 0.000 0.972 77 E HN 1.488 nan 8.360 nan 0.000 0.439 78 G N 4.227 113.023 108.800 -0.006 0.000 2.627 78 G HA2 -0.206 3.756 3.960 0.004 0.000 0.214 78 G HA3 -0.206 3.756 3.960 0.004 0.000 0.214 78 G C -0.170 174.736 174.900 0.011 0.000 1.331 78 G CA -0.115 44.987 45.100 0.003 0.000 0.891 78 G HN 0.588 nan 8.290 nan 0.000 0.539 79 D N -0.191 120.214 120.400 0.009 0.000 2.469 79 D HA 0.211 4.854 4.640 0.004 0.000 0.213 79 D C 1.784 178.078 176.300 -0.009 0.000 1.135 79 D CA 0.289 54.290 54.000 0.001 0.000 0.834 79 D CB 0.583 41.381 40.800 -0.004 0.000 1.009 79 D HN 0.457 nan 8.370 nan 0.000 0.507 80 K N -0.065 120.341 120.400 0.011 0.000 2.355 80 K HA 0.483 4.805 4.320 0.004 0.000 0.198 80 K C 0.215 176.859 176.600 0.073 0.000 1.039 80 K CA 0.018 56.317 56.287 0.020 0.000 1.075 80 K CB 1.875 34.408 32.500 0.055 0.000 0.870 80 K HN -0.046 nan 8.250 nan 0.000 0.540 81 A N 0.424 123.293 122.820 0.082 0.000 2.532 81 A HA 0.346 4.668 4.320 0.004 0.000 0.296 81 A C -0.665 177.003 177.584 0.141 0.000 1.058 81 A CA -0.738 51.384 52.037 0.142 0.000 0.729 81 A CB 0.405 19.494 19.000 0.149 0.000 1.285 81 A HN 0.141 nan 8.150 nan 0.000 0.396 82 F N 1.985 121.945 119.950 0.017 0.000 2.188 82 F HA 0.428 4.957 4.527 0.003 0.000 0.289 82 F C 0.657 176.501 175.800 0.073 0.000 1.082 82 F CA 0.985 59.001 58.000 0.027 0.000 1.282 82 F CB 0.398 39.404 39.000 0.008 0.000 1.060 82 F HN 0.974 nan 8.300 nan 0.000 0.493 83 C N 0.912 120.311 119.300 0.165 0.000 3.158 83 C HA 0.579 5.042 4.460 0.004 0.000 0.428 83 C C 0.675 175.766 174.990 0.168 0.000 0.985 83 C CA -0.501 58.552 59.018 0.059 0.000 1.240 83 C CB -0.083 27.620 27.740 -0.062 0.000 1.615 83 C HN 0.648 nan 8.230 nan 0.000 0.570 84 A N 3.562 126.416 122.820 0.057 0.000 2.238 84 A HA 0.606 4.928 4.320 0.004 0.000 0.208 84 A C 1.477 179.035 177.584 -0.045 0.000 1.177 84 A CA 1.581 53.624 52.037 0.009 0.000 0.804 84 A CB -0.779 18.174 19.000 -0.077 0.000 0.823 84 A HN 2.802 nan 8.150 nan 0.000 0.482 85 G N -1.868 106.879 108.800 -0.089 0.000 2.447 85 G HA2 0.316 4.278 3.960 0.004 0.000 0.220 85 G HA3 0.316 4.278 3.960 0.004 0.000 0.220 85 G C 0.294 174.646 174.900 -0.913 0.000 1.261 85 G CA -0.317 44.625 45.100 -0.265 0.000 1.000 85 G HN 1.349 nan 8.290 nan 0.000 0.515 86 G N 0.007 108.250 108.800 -0.928 0.000 2.299 86 G HA2 0.427 4.389 3.960 0.004 0.000 0.256 86 G HA3 0.427 4.389 3.960 0.004 0.000 0.256 86 G C 0.217 174.832 174.900 -0.475 0.000 1.259 86 G CA 0.931 45.462 45.100 -0.948 0.000 0.943 86 G HN 0.823 nan 8.290 nan 0.000 0.479 87 D N 1.451 121.606 120.400 -0.408 0.000 2.570 87 D HA -0.034 4.608 4.640 0.004 0.000 0.243 87 D C 0.695 176.917 176.300 -0.130 0.000 1.171 87 D CA 0.538 54.413 54.000 -0.207 0.000 0.879 87 D CB 0.566 41.290 40.800 -0.127 0.000 1.143 87 D HN 0.515 nan 8.370 nan 0.000 0.511 107 N N 0.221 118.948 118.700 0.045 0.000 2.409 107 N HA -0.043 4.699 4.740 0.004 0.000 0.179 107 N C 1.792 177.320 175.510 0.030 0.000 1.032 107 N CA 1.273 54.341 53.050 0.030 0.000 0.898 107 N CB 0.461 38.956 38.487 0.012 0.000 0.971 107 N HN 0.208 nan 8.380 nan 0.000 0.441 108 V N 0.575 120.500 119.914 0.019 0.000 2.759 108 V HA -0.072 4.050 4.120 0.004 0.000 0.256 108 V C 1.935 178.095 176.094 0.110 0.000 1.080 108 V CA 1.032 63.330 62.300 -0.003 0.000 1.101 108 V CB -0.347 31.414 31.823 -0.104 0.000 0.698 108 V HN 0.311 nan 8.190 nan 0.000 0.477 109 L N -0.220 121.064 121.223 0.103 0.000 2.046 109 L HA -0.154 4.188 4.340 0.004 0.000 0.208 109 L C 2.308 179.262 176.870 0.140 0.000 1.077 109 L CA 2.016 56.929 54.840 0.121 0.000 0.747 109 L CB -0.761 41.340 42.059 0.070 0.000 0.896 109 L HN 0.321 nan 8.230 nan 0.000 0.432 110 D N -0.333 120.137 120.400 0.117 0.000 2.144 110 D HA -0.202 4.440 4.640 0.004 0.000 0.200 110 D C 1.834 178.228 176.300 0.156 0.000 0.978 110 D CA 1.020 55.091 54.000 0.119 0.000 0.833 110 D CB -0.162 40.693 40.800 0.092 0.000 0.961 110 D HN 0.174 nan 8.370 nan 0.000 0.470 111 F N 1.444 121.386 119.950 -0.012 0.000 2.186 111 F HA -0.105 4.424 4.527 0.003 0.000 0.299 111 F C 2.123 177.906 175.800 -0.027 0.000 1.090 111 F CA 1.303 59.276 58.000 -0.045 0.000 1.307 111 F CB -0.270 38.662 39.000 -0.113 0.000 1.019 111 F HN -0.087 nan 8.300 nan 0.000 0.489 112 Q N -0.033 119.750 119.800 -0.029 0.000 2.050 112 Q HA -0.206 4.136 4.340 0.004 0.000 0.202 112 Q C 2.344 178.248 176.000 -0.161 0.000 0.980 112 Q CA 1.891 57.627 55.803 -0.111 0.000 0.840 112 Q CB -0.307 28.538 28.738 0.178 0.000 0.898 112 Q HN 0.403 nan 8.270 nan 0.000 0.424 113 R N 0.458 121.016 120.500 0.098 0.000 2.105 113 R HA -0.192 4.150 4.340 0.004 0.000 0.239 113 R C 2.313 178.556 176.300 -0.095 0.000 1.135 113 R CA 1.440 57.595 56.100 0.092 0.000 0.967 113 R CB -0.217 30.224 30.300 0.234 0.000 0.861 113 R HN 0.369 nan 8.270 nan 0.000 0.442 114 Q N 0.848 120.585 119.800 -0.105 0.000 2.079 114 Q HA -0.124 4.218 4.340 0.004 0.000 0.200 114 Q C 2.057 177.913 176.000 -0.241 0.000 0.974 114 Q CA 1.240 56.969 55.803 -0.123 0.000 0.840 114 Q CB 0.050 28.765 28.738 -0.038 0.000 0.898 114 Q HN 0.358 nan 8.270 nan 0.000 0.430 115 I N 0.171 120.492 120.570 -0.414 0.000 2.226 115 I HA -0.262 3.910 4.170 0.004 0.000 0.245 115 I C 2.549 178.456 176.117 -0.349 0.000 1.100 115 I CA 0.943 61.993 61.300 -0.418 0.000 1.374 115 I CB -0.199 37.475 38.000 -0.544 0.000 1.057 115 I HN 0.149 nan 8.210 nan 0.000 0.413 116 R N 1.318 121.559 120.500 -0.431 0.000 2.073 116 R HA -0.161 4.181 4.340 0.004 0.000 0.234 116 R C 2.117 178.233 176.300 -0.307 0.000 1.134 116 R CA 2.324 58.126 56.100 -0.497 0.000 0.952 116 R CB -0.836 29.020 30.300 -0.740 0.000 0.850 116 R HN 0.456 nan 8.270 nan 0.000 0.433 117 T N -2.959 111.467 114.554 -0.213 0.000 3.122 117 T HA 0.129 4.482 4.350 0.004 0.000 0.250 117 T C 0.751 175.382 174.700 -0.115 0.000 1.067 117 T CA -0.096 61.926 62.100 -0.130 0.000 0.966 117 T CB -0.998 67.827 68.868 -0.073 0.000 1.002 117 T HN 0.245 nan 8.240 nan 0.000 0.542 118 C N 4.794 124.013 119.300 -0.136 0.000 2.633 118 C HA 0.297 4.760 4.460 0.004 0.000 0.415 118 C C -0.731 174.201 174.990 -0.096 0.000 1.393 118 C CA -1.676 57.274 59.018 -0.112 0.000 1.700 118 C CB 0.517 28.191 27.740 -0.110 0.000 2.541 118 C HN 0.387 nan 8.230 nan 0.000 0.603 119 P HA 0.045 nan 4.420 nan 0.000 0.249 119 P C -0.356 176.914 177.300 -0.050 0.000 1.241 119 P CA 0.944 64.003 63.100 -0.068 0.000 0.781 119 P CB -0.080 31.575 31.700 -0.074 0.000 1.088 120 K N 0.527 120.899 120.400 -0.045 0.000 2.318 120 K HA 0.514 4.837 4.320 0.004 0.000 0.249 120 K C -2.822 173.768 176.600 -0.016 0.000 0.942 120 K CA -2.826 53.449 56.287 -0.020 0.000 0.808 120 K CB 1.172 33.669 32.500 -0.005 0.000 1.189 120 K HN -0.218 nan 8.250 nan 0.000 0.428 121 P HA 0.028 nan 4.420 nan 0.000 0.268 121 P C -0.951 176.363 177.300 0.022 0.000 1.204 121 P CA -0.274 62.833 63.100 0.012 0.000 0.768 121 P CB 0.568 32.289 31.700 0.036 0.000 0.842 122 V N 4.470 124.389 119.914 0.009 0.000 2.448 122 V HA 0.353 4.475 4.120 0.004 0.000 0.295 122 V C 0.043 176.163 176.094 0.043 0.000 1.025 122 V CA -0.595 61.718 62.300 0.020 0.000 0.859 122 V CB 2.105 33.909 31.823 -0.030 0.000 0.988 122 V HN 0.205 nan 8.190 nan 0.000 0.431 123 V N 3.863 123.821 119.914 0.075 0.000 2.487 123 V HA 0.813 4.935 4.120 0.004 0.000 0.298 123 V C 0.492 176.644 176.094 0.096 0.000 1.028 123 V CA -0.404 61.941 62.300 0.075 0.000 0.860 123 V CB 1.618 33.492 31.823 0.084 0.000 0.991 123 V HN 1.024 nan 8.190 nan 0.000 0.427 127 A N 3.124 125.936 122.820 -0.012 0.000 2.318 127 A HA 1.001 5.323 4.320 0.004 0.000 0.317 127 A C 0.703 178.234 177.584 -0.089 0.000 1.159 127 A CA 0.402 52.408 52.037 -0.051 0.000 0.799 127 A CB 1.396 20.392 19.000 -0.007 0.000 1.194 127 A HN 2.628 nan 8.150 nan 0.000 0.479 128 G N 0.970 109.649 108.800 -0.201 0.000 2.547 128 G HA2 -0.221 3.741 3.960 0.004 0.000 0.271 128 G HA3 -0.221 3.741 3.960 0.004 0.000 0.271 128 G C -0.184 174.476 174.900 -0.400 0.000 1.209 128 G CA 0.317 45.219 45.100 -0.329 0.000 0.959 128 G HN 1.139 nan 8.290 nan 0.000 0.563 129 Y N 0.942 121.178 120.300 -0.106 0.000 2.442 129 Y HA 0.458 5.010 4.550 0.003 0.000 0.330 129 Y C 1.137 177.025 175.900 -0.020 0.000 1.129 129 Y CA 0.977 59.013 58.100 -0.106 0.000 1.365 129 Y CB 1.425 39.858 38.460 -0.045 0.000 1.233 129 Y HN 0.636 nan 8.280 nan 0.000 0.529 130 S N 5.516 121.259 115.700 0.072 0.000 2.539 130 S HA 0.584 5.056 4.470 0.004 0.000 0.235 130 S C -1.326 173.465 174.600 0.318 0.000 1.326 130 S CA -0.586 57.770 58.200 0.259 0.000 1.183 130 S CB -0.424 62.810 63.200 0.057 0.000 1.073 130 S HN 0.469 nan 8.310 nan 0.000 0.480 131 I N 3.185 123.935 120.570 0.300 0.000 2.730 131 I HA 0.623 4.795 4.170 0.004 0.000 0.298 131 I C 1.326 177.567 176.117 0.207 0.000 1.089 131 I CA 0.213 61.637 61.300 0.207 0.000 1.041 131 I CB 0.888 38.951 38.000 0.104 0.000 1.235 131 I HN 0.834 nan 8.210 nan 0.000 0.423 132 G N 4.353 113.251 108.800 0.163 0.000 2.622 132 G HA2 -0.315 3.647 3.960 0.004 0.000 0.307 132 G HA3 -0.315 3.647 3.960 0.004 0.000 0.307 132 G C 0.999 176.067 174.900 0.280 0.000 1.226 132 G CA 0.658 45.861 45.100 0.172 0.000 0.997 132 G HN 1.049 nan 8.290 nan 0.000 0.551 133 G N 0.294 109.262 108.800 0.281 0.000 2.475 133 G HA2 0.163 4.125 3.960 0.004 0.000 0.220 133 G HA3 0.163 4.125 3.960 0.004 0.000 0.220 133 G C 1.828 177.034 174.900 0.509 0.000 1.125 133 G CA 1.988 47.346 45.100 0.431 0.000 0.755 133 G HN 1.801 nan 8.290 nan 0.000 0.565 134 G N -0.995 108.074 108.800 0.448 0.000 2.448 134 G HA2 -0.168 3.795 3.960 0.004 0.000 0.218 134 G HA3 -0.168 3.795 3.960 0.004 0.000 0.218 134 G C 1.518 176.759 174.900 0.569 0.000 1.135 134 G CA 1.017 46.426 45.100 0.514 0.000 0.784 134 G HN 0.561 nan 8.290 nan 0.000 0.543 135 H N 0.227 119.522 119.070 0.376 0.000 2.363 135 H HA 0.002 4.560 4.556 0.003 0.000 0.301 135 H C 2.548 178.026 175.328 0.250 0.000 1.074 135 H CA 1.273 57.551 56.048 0.383 0.000 1.354 135 H CB 0.247 30.167 29.762 0.263 0.000 1.397 135 H HN 0.164 nan 8.280 nan 0.000 0.516 136 V N 1.697 121.747 119.914 0.226 0.000 2.392 136 V HA -0.275 3.848 4.120 0.004 0.000 0.249 136 V C 2.970 179.119 176.094 0.091 0.000 1.059 136 V CA 1.377 63.768 62.300 0.153 0.000 1.051 136 V CB -0.680 31.326 31.823 0.305 0.000 0.658 136 V HN 0.347 nan 8.190 nan 0.000 0.455 137 L N -0.267 121.095 121.223 0.232 0.000 2.012 137 L HA -0.148 4.195 4.340 0.004 0.000 0.210 137 L C 1.792 178.787 176.870 0.208 0.000 1.073 137 L CA 1.549 56.544 54.840 0.257 0.000 0.748 137 L CB -0.861 41.454 42.059 0.426 0.000 0.891 137 L HN 0.661 nan 8.230 nan 0.000 0.431 142 D N 0.596 120.984 120.400 -0.021 0.000 2.116 142 D HA -0.073 4.569 4.640 0.004 0.000 0.193 142 D C 0.351 176.678 176.300 0.045 0.000 0.998 142 D CA 1.622 55.631 54.000 0.014 0.000 0.836 142 D CB 0.278 41.084 40.800 0.010 0.000 0.951 142 D HN 0.464 nan 8.370 nan 0.000 0.449 143 L N -0.772 120.480 121.223 0.047 0.000 2.333 143 L HA 0.419 4.761 4.340 0.004 0.000 0.263 143 L C -0.424 176.447 176.870 0.003 0.000 1.014 143 L CA -0.592 54.275 54.840 0.045 0.000 0.820 143 L CB 2.590 44.709 42.059 0.098 0.000 1.352 143 L HN -0.351 nan 8.230 nan 0.000 0.421 144 T N 2.732 117.254 114.554 -0.053 0.000 2.881 144 T HA 0.564 4.916 4.350 0.004 0.000 0.291 144 T C -0.606 173.951 174.700 -0.238 0.000 0.990 144 T CA -0.353 61.686 62.100 -0.102 0.000 0.976 144 T CB 1.436 70.279 68.868 -0.041 0.000 0.970 144 T HN 0.169 nan 8.240 nan 0.000 0.438 145 I N 2.994 123.404 120.570 -0.267 0.000 2.339 145 I HA 0.677 4.849 4.170 0.004 0.000 0.290 145 I C 0.294 176.292 176.117 -0.198 0.000 0.994 145 I CA -1.012 60.079 61.300 -0.349 0.000 1.191 145 I CB 0.804 38.569 38.000 -0.393 0.000 1.343 145 I HN 0.693 nan 8.210 nan 0.000 0.458 146 A N 5.019 127.748 122.820 -0.152 0.000 2.350 146 A HA 0.880 5.203 4.320 0.004 0.000 0.324 146 A C 0.013 177.570 177.584 -0.044 0.000 1.118 146 A CA -0.568 51.438 52.037 -0.052 0.000 0.783 146 A CB 1.406 20.448 19.000 0.069 0.000 1.236 146 A HN 0.816 nan 8.150 nan 0.000 0.457 147 A N 0.857 123.653 122.820 -0.041 0.000 2.332 147 A HA 0.473 4.795 4.320 0.004 0.000 0.258 147 A C 0.704 178.271 177.584 -0.028 0.000 1.087 147 A CA -0.110 51.906 52.037 -0.036 0.000 0.802 147 A CB -0.014 18.960 19.000 -0.043 0.000 1.042 147 A HN 0.907 nan 8.150 nan 0.000 0.489 148 E N 0.441 120.627 120.200 -0.024 0.000 2.333 148 E HA -0.185 4.168 4.350 0.004 0.000 0.198 148 E C 0.796 177.374 176.600 -0.037 0.000 1.007 148 E CA 1.248 57.637 56.400 -0.018 0.000 0.845 148 E CB -0.049 29.642 29.700 -0.015 0.000 0.766 148 E HN 0.763 nan 8.360 nan 0.000 0.507 149 N N 0.579 119.238 118.700 -0.069 0.000 2.322 149 N HA 0.035 4.777 4.740 0.004 0.000 0.194 149 N C -0.097 175.293 175.510 -0.200 0.000 1.126 149 N CA 0.096 53.075 53.050 -0.118 0.000 0.845 149 N CB 0.124 38.542 38.487 -0.116 0.000 0.976 149 N HN -0.067 nan 8.380 nan 0.000 0.475 150 A N 1.059 123.773 122.820 -0.177 0.000 2.477 150 A HA 0.436 4.759 4.320 0.004 0.000 0.246 150 A C -0.123 177.202 177.584 -0.431 0.000 1.078 150 A CA -0.049 51.777 52.037 -0.351 0.000 0.770 150 A CB 0.126 18.970 19.000 -0.260 0.000 1.011 150 A HN 0.283 nan 8.150 nan 0.000 0.494 151 I N 2.014 122.159 120.570 -0.707 0.000 2.498 151 I HA 0.477 4.649 4.170 0.004 0.000 0.290 151 I C -0.987 174.787 176.117 -0.572 0.000 1.032 151 I CA -0.197 60.829 61.300 -0.457 0.000 1.073 151 I CB 1.312 39.076 38.000 -0.394 0.000 1.251 151 I HN 0.553 nan 8.210 nan 0.000 0.426 152 F N 2.653 122.637 119.950 0.056 0.000 2.561 152 F HA 0.883 5.412 4.527 0.003 0.000 0.321 152 F C 0.673 176.447 175.800 -0.045 0.000 1.065 152 F CA -0.516 57.514 58.000 0.050 0.000 0.934 152 F CB 2.495 41.542 39.000 0.078 0.000 1.215 152 F HN 0.599 nan 8.300 nan 0.000 0.471 153 G N 1.071 109.746 108.800 -0.209 0.000 2.339 153 G HA2 0.352 4.314 3.960 0.004 0.000 0.302 153 G HA3 0.352 4.314 3.960 0.004 0.000 0.302 153 G C -2.332 172.391 174.900 -0.295 0.000 1.425 153 G CA -1.039 43.908 45.100 -0.254 0.000 0.899 153 G HN 0.352 nan 8.290 nan 0.000 0.619 154 Q N -0.769 118.857 119.800 -0.291 0.000 2.204 154 Q HA 0.715 5.057 4.340 0.004 0.000 0.254 154 Q C 0.773 176.739 176.000 -0.056 0.000 0.981 154 Q CA -0.012 55.629 55.803 -0.269 0.000 0.897 154 Q CB 1.711 29.971 28.738 -0.797 0.000 1.273 154 Q HN 1.006 nan 8.270 nan 0.000 0.464 155 T N -4.543 110.042 114.554 0.053 0.000 3.009 155 T HA 0.142 4.494 4.350 0.004 0.000 0.267 155 T C 1.443 176.252 174.700 0.182 0.000 0.942 155 T CA 0.426 62.586 62.100 0.100 0.000 0.883 155 T CB 0.060 68.966 68.868 0.063 0.000 1.192 155 T HN 0.580 nan 8.240 nan 0.000 0.524 156 G N 3.390 112.371 108.800 0.303 0.000 2.719 156 G HA2 -0.223 3.739 3.960 0.004 0.000 0.219 156 G HA3 -0.223 3.739 3.960 0.004 0.000 0.219 156 G C -0.560 174.510 174.900 0.283 0.000 1.234 156 G CA 1.542 46.853 45.100 0.352 0.000 0.788 156 G HN 0.466 nan 8.290 nan 0.000 0.619 157 P HA -0.030 nan 4.420 nan 0.000 0.219 157 P C 1.705 179.097 177.300 0.153 0.000 1.146 157 P CA 1.499 64.737 63.100 0.230 0.000 0.808 157 P CB -0.030 31.821 31.700 0.252 0.000 0.779 158 K N -0.485 120.001 120.400 0.143 0.000 2.103 158 K HA -0.028 4.294 4.320 0.004 0.000 0.204 158 K C 1.457 178.103 176.600 0.076 0.000 1.052 158 K CA 1.572 57.914 56.287 0.092 0.000 0.945 158 K CB -0.320 32.225 32.500 0.074 0.000 0.722 158 K HN 0.130 nan 8.250 nan 0.000 0.443 159 V N -2.378 117.588 119.914 0.088 0.000 3.342 159 V HA 0.387 4.509 4.120 0.004 0.000 0.322 159 V C 0.421 176.559 176.094 0.074 0.000 1.370 159 V CA -0.039 62.300 62.300 0.065 0.000 1.170 159 V CB -0.339 31.515 31.823 0.052 0.000 1.101 159 V HN 0.343 nan 8.190 nan 0.000 0.442 160 G N 1.128 109.987 108.800 0.098 0.000 2.351 160 G HA2 -0.072 3.890 3.960 0.004 0.000 0.297 160 G HA3 -0.072 3.890 3.960 0.004 0.000 0.297 160 G C 0.032 175.001 174.900 0.115 0.000 1.054 160 G CA 0.921 46.084 45.100 0.105 0.000 1.123 160 G HN 1.902 nan 8.290 nan 0.000 0.512 161 S N -0.986 114.818 115.700 0.173 0.000 2.703 161 S HA 0.965 5.437 4.470 0.004 0.000 0.273 161 S C -0.710 174.064 174.600 0.291 0.000 1.178 161 S CA -0.185 58.082 58.200 0.112 0.000 0.838 161 S CB 2.359 65.579 63.200 0.034 0.000 1.178 161 S HN 1.973 nan 8.310 nan 0.000 0.494 162 F N -1.337 118.674 119.950 0.100 0.000 2.793 162 F HA 0.710 5.239 4.527 0.004 0.000 0.316 162 F C -2.235 173.568 175.800 0.004 0.000 1.147 162 F CA -0.783 57.247 58.000 0.051 0.000 0.930 162 F CB 0.920 39.856 39.000 -0.106 0.000 1.277 162 F HN 0.629 nan 8.300 nan 0.000 0.443 163 D N 1.101 121.597 120.400 0.159 0.000 2.446 163 D HA 0.357 4.999 4.640 0.004 0.000 0.251 163 D C 0.562 176.869 176.300 0.012 0.000 1.137 163 D CA -0.132 53.960 54.000 0.152 0.000 0.890 163 D CB 1.499 42.514 40.800 0.359 0.000 1.071 163 D HN 0.957 nan 8.370 nan 0.000 0.528 164 G N 2.085 110.984 108.800 0.166 0.000 3.088 164 G HA2 0.224 4.187 3.960 0.004 0.000 0.212 164 G HA3 0.224 4.187 3.960 0.004 0.000 0.212 164 G C 0.838 175.731 174.900 -0.012 0.000 1.173 164 G CA 0.259 45.369 45.100 0.017 0.000 0.779 164 G HN 0.485 nan 8.290 nan 0.000 0.540 165 G N -0.293 108.513 108.800 0.011 0.000 3.229 165 G HA2 0.201 4.163 3.960 0.004 0.000 0.165 165 G HA3 0.201 4.163 3.960 0.004 0.000 0.165 165 G C 1.077 175.992 174.900 0.026 0.000 1.753 165 G CA -0.207 44.840 45.100 -0.087 0.000 1.054 165 G HN 0.148 nan 8.290 nan 0.000 0.544 166 W N 1.226 122.582 121.300 0.094 0.000 2.392 166 W HA -0.031 4.632 4.660 0.004 0.000 0.279 166 W C 2.619 179.278 176.519 0.233 0.000 1.225 166 W CA 1.046 58.471 57.345 0.134 0.000 1.233 166 W CB -1.124 28.353 29.460 0.029 0.000 1.122 166 W HN 0.504 nan 8.180 nan 0.000 0.561 167 G N 0.087 109.163 108.800 0.461 0.000 2.479 167 G HA2 -0.091 3.871 3.960 0.004 0.000 0.220 167 G HA3 -0.091 3.871 3.960 0.004 0.000 0.220 167 G C 1.651 176.945 174.900 0.655 0.000 1.115 167 G CA 1.579 47.015 45.100 0.559 0.000 0.757 167 G HN 0.282 nan 8.290 nan 0.000 0.560 168 A N 0.744 123.782 122.820 0.364 0.000 1.997 168 A HA 0.276 4.598 4.320 0.004 0.000 0.214 168 A C 2.672 180.393 177.584 0.228 0.000 1.458 168 A CA 1.554 53.731 52.037 0.234 0.000 0.692 168 A CB -0.764 18.165 19.000 -0.118 0.000 1.145 168 A HN 0.601 nan 8.150 nan 0.000 0.515 169 S N -0.937 114.869 115.700 0.177 0.000 2.359 169 S HA -0.149 4.323 4.470 0.004 0.000 0.224 169 S C 1.195 175.946 174.600 0.251 0.000 1.035 169 S CA 1.191 59.496 58.200 0.175 0.000 1.018 169 S CB -0.839 62.450 63.200 0.149 0.000 0.876 169 S HN 0.492 nan 8.310 nan 0.000 0.448 173 R N 0.514 120.941 120.500 -0.122 0.000 2.280 173 R HA 0.241 4.583 4.340 0.004 0.000 0.207 173 R C 1.370 177.523 176.300 -0.245 0.000 1.043 173 R CA 1.209 57.207 56.100 -0.170 0.000 1.006 173 R CB -0.429 29.760 30.300 -0.184 0.000 0.885 173 R HN 0.693 nan 8.270 nan 0.000 0.467 174 I N -0.447 119.953 120.570 -0.282 0.000 2.899 174 I HA -0.091 4.081 4.170 0.004 0.000 0.257 174 I C 1.837 177.860 176.117 -0.155 0.000 1.115 174 I CA 0.561 61.712 61.300 -0.248 0.000 1.451 174 I CB 0.121 37.943 38.000 -0.298 0.000 1.251 174 I HN -0.146 nan 8.210 nan 0.000 0.456 175 V N -1.687 118.147 119.914 -0.134 0.000 3.578 175 V HA 0.614 4.736 4.120 0.004 0.000 0.290 175 V C 0.746 176.787 176.094 -0.088 0.000 1.376 175 V CA 0.107 62.339 62.300 -0.113 0.000 1.083 175 V CB -0.625 31.120 31.823 -0.130 0.000 0.911 175 V HN 0.480 nan 8.190 nan 0.000 0.433 176 G N 0.349 109.104 108.800 -0.076 0.000 2.690 176 G HA2 -0.148 3.814 3.960 0.004 0.000 0.686 176 G HA3 -0.148 3.814 3.960 0.004 0.000 0.686 176 G C -0.050 174.821 174.900 -0.049 0.000 1.277 176 G CA 0.141 45.208 45.100 -0.056 0.000 0.799 176 G HN 0.161 nan 8.290 nan 0.000 0.613 177 Q N -0.012 119.766 119.800 -0.038 0.000 2.124 177 Q HA -0.090 4.253 4.340 0.004 0.000 0.202 177 Q C 2.651 178.615 176.000 -0.060 0.000 0.977 177 Q CA 1.646 57.426 55.803 -0.038 0.000 0.850 177 Q CB -0.145 28.578 28.738 -0.024 0.000 0.901 177 Q HN 0.620 nan 8.270 nan 0.000 0.429 178 K N 0.695 121.062 120.400 -0.054 0.000 2.026 178 K HA -0.092 4.230 4.320 0.004 0.000 0.208 178 K C 1.929 178.480 176.600 -0.081 0.000 1.048 178 K CA 0.828 57.079 56.287 -0.061 0.000 0.929 178 K CB -0.038 32.440 32.500 -0.037 0.000 0.713 178 K HN 0.047 nan 8.250 nan 0.000 0.439 179 K N 0.672 121.025 120.400 -0.077 0.000 2.097 179 K HA -0.005 4.317 4.320 0.004 0.000 0.205 179 K C 2.155 178.688 176.600 -0.111 0.000 1.050 179 K CA 1.095 57.323 56.287 -0.098 0.000 0.938 179 K CB -0.412 32.018 32.500 -0.117 0.000 0.718 179 K HN 0.119 nan 8.250 nan 0.000 0.442 180 A N 1.575 124.348 122.820 -0.079 0.000 1.902 180 A HA -0.177 4.145 4.320 0.004 0.000 0.217 180 A C 2.250 179.809 177.584 -0.040 0.000 1.181 180 A CA 1.451 53.482 52.037 -0.011 0.000 0.623 180 A CB -0.390 18.645 19.000 0.058 0.000 0.818 180 A HN 0.254 nan 8.150 nan 0.000 0.443 181 R N -0.647 119.724 120.500 -0.215 0.000 2.096 181 R HA -0.130 4.212 4.340 0.004 0.000 0.235 181 R C 2.323 178.289 176.300 -0.555 0.000 1.127 181 R CA 1.430 57.144 56.100 -0.644 0.000 0.968 181 R CB -0.263 29.634 30.300 -0.672 0.000 0.861 181 R HN 0.817 nan 8.270 nan 0.000 0.440 182 E N 1.147 121.220 120.200 -0.213 0.000 2.047 182 E HA -0.196 4.157 4.350 0.004 0.000 0.191 182 E C 1.922 178.553 176.600 0.052 0.000 0.987 182 E CA 1.137 57.516 56.400 -0.036 0.000 0.799 182 E CB -0.030 29.681 29.700 0.018 0.000 0.752 182 E HN 0.284 nan 8.360 nan 0.000 0.449 183 I N -0.238 120.323 120.570 -0.016 0.000 2.163 183 I HA -0.276 3.896 4.170 0.004 0.000 0.243 183 I C 2.103 178.211 176.117 -0.015 0.000 1.085 183 I CA 1.511 62.786 61.300 -0.042 0.000 1.347 183 I CB -0.368 37.482 38.000 -0.251 0.000 1.044 183 I HN 0.307 nan 8.210 nan 0.000 0.408 184 W N -0.302 121.034 121.300 0.060 0.000 2.418 184 W HA -0.117 4.545 4.660 0.004 0.000 0.292 184 W C 2.368 179.094 176.519 0.344 0.000 1.213 184 W CA 0.261 57.712 57.345 0.178 0.000 1.283 184 W CB -0.224 29.342 29.460 0.176 0.000 1.119 184 W HN -0.026 nan 8.180 nan 0.000 0.542 185 F N -0.816 119.310 119.950 0.294 0.000 2.206 185 F HA -0.039 4.490 4.527 0.004 0.000 0.298 185 F C 1.858 177.741 175.800 0.139 0.000 1.090 185 F CA 0.895 59.006 58.000 0.186 0.000 1.323 185 F CB -1.280 37.797 39.000 0.130 0.000 1.028 185 F HN -0.170 nan 8.300 nan 0.000 0.492 186 L N -1.897 119.513 121.223 0.311 0.000 2.408 186 L HA 0.103 4.445 4.340 0.004 0.000 0.215 186 L C 1.106 178.059 176.870 0.138 0.000 1.081 186 L CA 0.420 55.372 54.840 0.187 0.000 0.840 186 L CB -0.445 41.700 42.059 0.143 0.000 1.002 186 L HN 0.102 nan 8.230 nan 0.000 0.468 187 C N 0.919 120.308 119.300 0.147 0.000 4.454 187 C HA -0.185 4.277 4.460 0.004 0.000 0.298 187 C C 1.282 176.293 174.990 0.035 0.000 1.384 187 C CA -0.070 59.002 59.018 0.089 0.000 2.002 187 C CB -2.903 24.899 27.740 0.103 0.000 1.249 187 C HN 0.384 nan 8.230 nan 0.000 0.783 188 R N -0.105 120.401 120.500 0.009 0.000 2.652 188 R HA 0.479 4.821 4.340 0.004 0.000 0.271 188 R C 0.376 176.561 176.300 -0.192 0.000 1.129 188 R CA -0.229 55.781 56.100 -0.150 0.000 1.200 188 R CB 0.512 30.603 30.300 -0.348 0.000 1.146 188 R HN 0.559 nan 8.270 nan 0.000 0.581 189 Q N 0.567 120.204 119.800 -0.271 0.000 2.245 189 Q HA 0.323 4.665 4.340 0.004 0.000 0.256 189 Q C -1.386 174.401 176.000 -0.355 0.000 0.942 189 Q CA -0.410 55.307 55.803 -0.144 0.000 0.896 189 Q CB 1.707 30.431 28.738 -0.022 0.000 1.272 189 Q HN 0.433 nan 8.270 nan 0.000 0.442 190 Y N 0.663 120.998 120.300 0.058 0.000 2.409 190 Y HA 0.183 4.735 4.550 0.003 0.000 0.343 190 Y C -0.066 175.919 175.900 0.142 0.000 0.973 190 Y CA -1.178 56.971 58.100 0.080 0.000 1.064 190 Y CB 1.373 39.873 38.460 0.067 0.000 1.207 190 Y HN 0.674 nan 8.280 nan 0.000 0.452 191 D N 0.806 121.329 120.400 0.206 0.000 2.433 191 D HA 0.335 4.977 4.640 0.004 0.000 0.255 191 D C 1.066 177.499 176.300 0.221 0.000 1.226 191 D CA -0.193 53.900 54.000 0.154 0.000 1.015 191 D CB 0.760 41.595 40.800 0.059 0.000 1.091 191 D HN 0.554 nan 8.370 nan 0.000 0.527 192 A N -0.370 122.555 122.820 0.174 0.000 1.908 192 A HA -0.264 4.058 4.320 0.004 0.000 0.218 192 A C 2.081 179.702 177.584 0.062 0.000 1.181 192 A CA 2.230 54.370 52.037 0.171 0.000 0.627 192 A CB -1.090 17.974 19.000 0.107 0.000 0.818 192 A HN 0.610 nan 8.150 nan 0.000 0.445 193 Q N -0.237 119.592 119.800 0.047 0.000 2.084 193 Q HA -0.199 4.143 4.340 0.004 0.000 0.202 193 Q C 2.167 178.178 176.000 0.017 0.000 0.978 193 Q CA 2.244 58.060 55.803 0.022 0.000 0.844 193 Q CB -0.410 28.341 28.738 0.023 0.000 0.898 193 Q HN 0.763 nan 8.270 nan 0.000 0.426 194 Q N -0.779 119.054 119.800 0.054 0.000 2.061 194 Q HA -0.178 4.164 4.340 0.004 0.000 0.204 194 Q C 2.039 178.027 176.000 -0.020 0.000 0.984 194 Q CA 1.496 57.340 55.803 0.068 0.000 0.846 194 Q CB -0.322 28.538 28.738 0.204 0.000 0.902 194 Q HN 0.512 nan 8.270 nan 0.000 0.421 195 A N 0.751 123.532 122.820 -0.066 0.000 1.877 195 A HA -0.197 4.125 4.320 0.004 0.000 0.216 195 A C 2.045 179.494 177.584 -0.225 0.000 1.186 195 A CA 1.286 53.158 52.037 -0.275 0.000 0.620 195 A CB -0.700 17.914 19.000 -0.644 0.000 0.822 195 A HN 0.345 nan 8.150 nan 0.000 0.443 196 L N 0.279 121.414 121.223 -0.146 0.000 2.017 196 L HA -0.086 4.256 4.340 0.004 0.000 0.208 196 L C 0.568 177.393 176.870 -0.076 0.000 1.073 196 L CA 1.565 56.344 54.840 -0.102 0.000 0.745 196 L CB -0.704 41.322 42.059 -0.056 0.000 0.894 196 L HN 0.319 nan 8.230 nan 0.000 0.432 200 L N 1.376 122.495 121.223 -0.174 0.000 2.179 200 L HA 0.452 4.795 4.340 0.004 0.000 0.208 200 L C 1.123 177.884 176.870 -0.182 0.000 1.096 200 L CA 1.464 56.192 54.840 -0.187 0.000 0.779 200 L CB 0.335 42.237 42.059 -0.263 0.000 0.922 200 L HN 0.339 nan 8.230 nan 0.000 0.443 201 V N -4.132 115.636 119.914 -0.244 0.000 3.001 201 V HA 0.502 4.624 4.120 0.004 0.000 0.314 201 V C 0.496 176.506 176.094 -0.141 0.000 1.099 201 V CA -0.649 61.516 62.300 -0.224 0.000 0.989 201 V CB 1.591 33.211 31.823 -0.339 0.000 1.040 201 V HN 0.117 nan 8.190 nan 0.000 0.434 202 N N 0.423 119.043 118.700 -0.134 0.000 2.333 202 N HA 0.186 4.928 4.740 0.004 0.000 0.178 202 N C 0.472 175.950 175.510 -0.054 0.000 1.018 202 N CA 1.251 54.265 53.050 -0.060 0.000 0.882 202 N CB 0.260 38.724 38.487 -0.038 0.000 0.984 202 N HN 0.921 nan 8.380 nan 0.000 0.434 203 T N -0.879 113.566 114.554 -0.182 0.000 2.840 203 T HA 0.493 4.845 4.350 0.004 0.000 0.317 203 T C -2.016 172.614 174.700 -0.117 0.000 1.401 203 T CA -0.670 61.370 62.100 -0.101 0.000 1.028 203 T CB 1.073 69.906 68.868 -0.059 0.000 1.317 203 T HN -0.313 nan 8.240 nan 0.000 0.495 204 V N 3.634 123.520 119.914 -0.047 0.000 2.540 204 V HA 0.833 4.955 4.120 0.004 0.000 0.302 204 V C -0.039 176.048 176.094 -0.012 0.000 1.035 204 V CA -0.528 61.752 62.300 -0.033 0.000 0.873 204 V CB 1.339 33.155 31.823 -0.011 0.000 0.992 204 V HN 0.886 nan 8.190 nan 0.000 0.428 205 V N 2.984 122.887 119.914 -0.017 0.000 3.130 205 V HA 0.779 4.901 4.120 0.004 0.000 0.310 205 V C -2.970 173.123 176.094 -0.002 0.000 1.158 205 V CA -3.046 59.255 62.300 0.003 0.000 1.029 205 V CB 2.187 34.018 31.823 0.013 0.000 1.057 205 V HN 0.614 nan 8.190 nan 0.000 0.436 206 P HA 0.153 nan 4.420 nan 0.000 0.266 206 P C 0.746 178.044 177.300 -0.003 0.000 1.195 206 P CA -0.024 63.075 63.100 -0.002 0.000 0.768 206 P CB 0.631 32.330 31.700 -0.002 0.000 0.838 207 L N 4.811 126.028 121.223 -0.009 0.000 2.051 207 L HA -0.274 4.068 4.340 0.004 0.000 0.214 207 L C 2.055 178.926 176.870 0.003 0.000 1.076 207 L CA 2.568 57.402 54.840 -0.009 0.000 0.758 207 L CB -1.439 40.610 42.059 -0.017 0.000 0.890 207 L HN 0.437 nan 8.230 nan 0.000 0.433 208 A N -1.456 121.366 122.820 0.003 0.000 2.019 208 A HA -0.160 4.162 4.320 0.004 0.000 0.219 208 A C 1.671 179.266 177.584 0.019 0.000 1.164 208 A CA 1.769 53.812 52.037 0.010 0.000 0.644 208 A CB -0.553 18.449 19.000 0.003 0.000 0.805 208 A HN 0.579 nan 8.150 nan 0.000 0.449 209 D N -1.099 119.313 120.400 0.019 0.000 2.369 209 D HA 0.097 4.739 4.640 0.004 0.000 0.211 209 D C 1.460 177.793 176.300 0.054 0.000 1.077 209 D CA -0.167 53.854 54.000 0.034 0.000 0.842 209 D CB 0.234 41.047 40.800 0.021 0.000 0.947 209 D HN 0.296 nan 8.370 nan 0.000 0.509 210 L N 1.448 122.694 121.223 0.037 0.000 2.021 210 L HA -0.201 4.141 4.340 0.004 0.000 0.215 210 L C 1.970 178.878 176.870 0.064 0.000 1.074 210 L CA 1.982 56.840 54.840 0.030 0.000 0.760 210 L CB -0.274 41.796 42.059 0.018 0.000 0.889 210 L HN -0.018 nan 8.230 nan 0.000 0.433 211 E N -0.684 119.573 120.200 0.095 0.000 2.076 211 E HA -0.231 4.122 4.350 0.004 0.000 0.190 211 E C 2.170 178.873 176.600 0.171 0.000 0.979 211 E CA 1.079 57.567 56.400 0.147 0.000 0.807 211 E CB -0.071 29.740 29.700 0.186 0.000 0.761 211 E HN 0.690 nan 8.360 nan 0.000 0.454 212 K N 0.385 120.884 120.400 0.165 0.000 2.057 212 K HA -0.204 4.118 4.320 0.004 0.000 0.207 212 K C 2.024 178.794 176.600 0.284 0.000 1.049 212 K CA 1.620 58.039 56.287 0.220 0.000 0.931 212 K CB -0.152 32.477 32.500 0.215 0.000 0.714 212 K HN -0.060 nan 8.250 nan 0.000 0.440 213 E N 1.211 121.561 120.200 0.249 0.000 2.072 213 E HA -0.093 4.260 4.350 0.004 0.000 0.191 213 E C 1.788 178.497 176.600 0.182 0.000 0.985 213 E CA 1.878 58.443 56.400 0.275 0.000 0.801 213 E CB -0.338 29.471 29.700 0.182 0.000 0.750 213 E HN 0.367 nan 8.360 nan 0.000 0.452 214 T N -0.132 114.472 114.554 0.082 0.000 2.746 214 T HA -0.126 4.226 4.350 0.004 0.000 0.267 214 T C 1.869 176.668 174.700 0.165 0.000 1.039 214 T CA 1.412 63.543 62.100 0.052 0.000 1.142 214 T CB -0.344 68.560 68.868 0.059 0.000 0.866 214 T HN 0.010 nan 8.240 nan 0.000 0.444 215 V N 1.687 121.706 119.914 0.174 0.000 2.343 215 V HA -0.191 3.931 4.120 0.004 0.000 0.247 215 V C 2.628 178.785 176.094 0.105 0.000 1.051 215 V CA 1.882 64.267 62.300 0.142 0.000 1.036 215 V CB -0.659 31.227 31.823 0.105 0.000 0.654 215 V HN 0.406 nan 8.190 nan 0.000 0.451 216 R N -1.085 119.474 120.500 0.098 0.000 2.083 216 R HA -0.241 4.101 4.340 0.004 0.000 0.237 216 R C 2.136 178.492 176.300 0.093 0.000 1.137 216 R CA 2.467 58.554 56.100 -0.023 0.000 0.951 216 R CB -0.409 29.776 30.300 -0.193 0.000 0.851 216 R HN 0.523 nan 8.270 nan 0.000 0.434 217 W N 0.593 121.865 121.300 -0.046 0.000 2.338 217 W HA -0.153 4.508 4.660 0.003 0.000 0.304 217 W C 2.614 179.125 176.519 -0.014 0.000 1.212 217 W CA 0.800 58.131 57.345 -0.023 0.000 1.264 217 W CB -1.061 28.402 29.460 0.005 0.000 1.142 217 W HN 0.194 nan 8.180 nan 0.000 0.512 218 C N -0.484 118.956 119.300 0.232 0.000 2.413 218 C HA -0.191 4.271 4.460 0.004 0.000 0.276 218 C C 2.591 177.621 174.990 0.067 0.000 1.236 218 C CA 0.993 60.095 59.018 0.140 0.000 1.735 218 C CB -1.325 26.497 27.740 0.137 0.000 2.031 218 C HN 0.329 nan 8.230 nan 0.000 0.474 219 R N 0.507 121.027 120.500 0.033 0.000 2.120 219 R HA -0.036 4.306 4.340 0.004 0.000 0.234 219 R C 1.096 177.374 176.300 -0.037 0.000 1.123 219 R CA 0.687 56.777 56.100 -0.016 0.000 0.975 219 R CB -0.174 30.097 30.300 -0.048 0.000 0.866 219 R HN 0.701 nan 8.270 nan 0.000 0.446 223 Q N 0.434 120.219 119.800 -0.023 0.000 2.425 223 Q HA 0.244 4.586 4.340 0.004 0.000 0.204 223 Q C 0.073 176.058 176.000 -0.024 0.000 0.933 223 Q CA 0.499 56.286 55.803 -0.027 0.000 0.939 223 Q CB 0.101 28.817 28.738 -0.038 0.000 1.044 223 Q HN 0.412 nan 8.270 nan 0.000 0.513 224 N N 0.377 119.064 118.700 -0.021 0.000 2.477 224 N HA 0.076 4.818 4.740 0.004 0.000 0.284 224 N C -0.541 174.962 175.510 -0.011 0.000 1.182 224 N CA -0.295 52.744 53.050 -0.019 0.000 0.949 224 N CB 1.031 39.505 38.487 -0.023 0.000 1.204 224 N HN -0.104 nan 8.380 nan 0.000 0.526 225 S N 0.988 116.682 115.700 -0.010 0.000 2.515 225 S HA 0.146 4.619 4.470 0.004 0.000 0.285 225 S C -2.152 172.446 174.600 -0.004 0.000 1.265 225 S CA -0.833 57.363 58.200 -0.006 0.000 1.079 225 S CB -0.194 63.003 63.200 -0.005 0.000 0.877 225 S HN 0.230 nan 8.310 nan 0.000 0.493 229 L N 1.554 122.772 121.223 -0.008 0.000 2.017 229 L HA -0.184 4.158 4.340 0.004 0.000 0.208 229 L C 2.808 179.670 176.870 -0.012 0.000 1.073 229 L CA 2.195 57.030 54.840 -0.008 0.000 0.745 229 L CB -0.544 41.512 42.059 -0.005 0.000 0.894 229 L HN 0.690 nan 8.230 nan 0.000 0.432 230 R N -0.506 119.985 120.500 -0.014 0.000 2.096 230 R HA -0.150 4.192 4.340 0.004 0.000 0.235 230 R C 2.237 178.526 176.300 -0.019 0.000 1.127 230 R CA 1.822 57.910 56.100 -0.021 0.000 0.968 230 R CB -1.285 29.001 30.300 -0.022 0.000 0.861 230 R HN 0.287 nan 8.270 nan 0.000 0.440 231 C N 1.044 120.336 119.300 -0.013 0.000 2.446 231 C HA 0.070 4.533 4.460 0.004 0.000 0.277 231 C C 2.687 177.669 174.990 -0.014 0.000 1.275 231 C CA 0.368 59.379 59.018 -0.012 0.000 1.727 231 C CB -0.881 26.854 27.740 -0.009 0.000 2.010 231 C HN 0.476 nan 8.230 nan 0.000 0.486 232 L N 0.742 121.957 121.223 -0.012 0.000 2.056 232 L HA -0.151 4.191 4.340 0.004 0.000 0.207 232 L C 2.648 179.510 176.870 -0.012 0.000 1.078 232 L CA 1.536 56.369 54.840 -0.010 0.000 0.749 232 L CB -0.596 41.458 42.059 -0.008 0.000 0.901 232 L HN 0.369 nan 8.230 nan 0.000 0.433 233 K N 0.320 120.709 120.400 -0.019 0.000 2.026 233 K HA -0.200 4.122 4.320 0.004 0.000 0.208 233 K C 2.133 178.711 176.600 -0.037 0.000 1.048 233 K CA 1.404 57.673 56.287 -0.031 0.000 0.929 233 K CB -0.108 32.366 32.500 -0.043 0.000 0.713 233 K HN 0.261 nan 8.250 nan 0.000 0.439 234 A N 1.032 123.832 122.820 -0.033 0.000 1.902 234 A HA -0.110 4.212 4.320 0.004 0.000 0.217 234 A C 2.347 179.920 177.584 -0.018 0.000 1.181 234 A CA 1.909 53.928 52.037 -0.030 0.000 0.623 234 A CB -0.909 18.077 19.000 -0.023 0.000 0.818 234 A HN 0.496 nan 8.150 nan 0.000 0.443 235 A N -0.302 122.511 122.820 -0.013 0.000 1.908 235 A HA -0.074 4.248 4.320 0.004 0.000 0.218 235 A C 2.184 179.770 177.584 0.003 0.000 1.181 235 A CA 1.600 53.634 52.037 -0.005 0.000 0.627 235 A CB -0.631 18.365 19.000 -0.006 0.000 0.818 235 A HN 0.476 nan 8.150 nan 0.000 0.445 236 L N -0.374 120.851 121.223 0.004 0.000 2.093 236 L HA -0.177 4.165 4.340 0.004 0.000 0.208 236 L C 2.190 179.078 176.870 0.030 0.000 1.085 236 L CA 1.108 55.961 54.840 0.021 0.000 0.755 236 L CB -0.587 41.486 42.059 0.025 0.000 0.904 236 L HN 0.336 nan 8.230 nan 0.000 0.435 237 N N 0.380 119.076 118.700 -0.006 0.000 2.223 237 N HA -0.133 4.609 4.740 0.004 0.000 0.185 237 N C 1.837 177.361 175.510 0.023 0.000 1.016 237 N CA 1.379 54.415 53.050 -0.023 0.000 0.863 237 N CB -0.301 38.141 38.487 -0.076 0.000 0.983 237 N HN 0.296 nan 8.380 nan 0.000 0.429 238 A N 0.468 123.299 122.820 0.019 0.000 2.070 238 A HA -0.142 4.180 4.320 0.004 0.000 0.220 238 A C 1.830 179.439 177.584 0.040 0.000 1.159 238 A CA 1.481 53.534 52.037 0.027 0.000 0.656 238 A CB -0.456 18.551 19.000 0.012 0.000 0.800 238 A HN 0.205 nan 8.150 nan 0.000 0.453 239 D N -1.646 118.782 120.400 0.047 0.000 2.348 239 D HA -0.055 4.587 4.640 0.004 0.000 0.216 239 D C 1.343 177.691 176.300 0.080 0.000 0.970 239 D CA 1.335 55.367 54.000 0.054 0.000 0.889 239 D CB -0.161 40.670 40.800 0.051 0.000 0.912 239 D HN 0.415 nan 8.370 nan 0.000 0.524 240 C N -0.841 118.523 119.300 0.108 0.000 2.937 240 C HA 0.247 4.709 4.460 0.004 0.000 0.426 240 C C 1.002 176.088 174.990 0.160 0.000 1.321 240 C CA -0.375 58.737 59.018 0.158 0.000 2.082 240 C CB 0.084 27.968 27.740 0.240 0.000 2.834 240 C HN 0.161 nan 8.230 nan 0.000 0.593 241 D N 0.919 121.402 120.400 0.139 0.000 2.388 241 D HA 0.315 4.957 4.640 0.004 0.000 0.221 241 D C 1.482 177.832 176.300 0.083 0.000 1.133 241 D CA 0.965 55.052 54.000 0.145 0.000 0.831 241 D CB -0.136 40.772 40.800 0.179 0.000 0.962 241 D HN 0.483 nan 8.370 nan 0.000 0.502 242 G N 1.829 110.665 108.800 0.060 0.000 2.652 242 G HA2 -0.451 3.511 3.960 0.004 0.000 0.318 242 G HA3 -0.451 3.511 3.960 0.004 0.000 0.318 242 G C 1.076 175.994 174.900 0.030 0.000 1.295 242 G CA 0.636 45.757 45.100 0.036 0.000 0.999 242 G HN 0.350 nan 8.290 nan 0.000 0.548 243 Q N 0.064 119.877 119.800 0.021 0.000 2.170 243 Q HA 0.060 4.402 4.340 0.004 0.000 0.203 243 Q C 3.186 179.199 176.000 0.023 0.000 0.976 243 Q CA 1.846 57.659 55.803 0.016 0.000 0.858 243 Q CB -0.306 28.438 28.738 0.010 0.000 0.907 243 Q HN 0.801 nan 8.270 nan 0.000 0.433 244 A N 0.942 123.783 122.820 0.035 0.000 1.933 244 A HA -0.114 4.208 4.320 0.004 0.000 0.218 244 A C 2.261 179.872 177.584 0.044 0.000 1.175 244 A CA 1.625 53.690 52.037 0.047 0.000 0.628 244 A CB -1.029 18.015 19.000 0.074 0.000 0.814 244 A HN 0.478 nan 8.150 nan 0.000 0.444 245 G N -0.312 108.516 108.800 0.046 0.000 2.402 245 G HA2 -0.107 3.855 3.960 0.004 0.000 0.216 245 G HA3 -0.107 3.855 3.960 0.004 0.000 0.216 245 G C 1.525 176.434 174.900 0.016 0.000 1.162 245 G CA 0.888 46.007 45.100 0.032 0.000 0.777 245 G HN 0.420 nan 8.290 nan 0.000 0.539 246 L N -0.010 121.221 121.223 0.014 0.000 2.083 246 L HA -0.122 4.220 4.340 0.004 0.000 0.209 246 L C 2.978 179.849 176.870 0.002 0.000 1.083 246 L CA 1.241 56.083 54.840 0.004 0.000 0.752 246 L CB -0.409 41.651 42.059 0.001 0.000 0.899 246 L HN 0.319 nan 8.230 nan 0.000 0.433 247 Q N 0.419 120.224 119.800 0.008 0.000 2.050 247 Q HA -0.239 4.103 4.340 0.004 0.000 0.202 247 Q C 1.990 177.994 176.000 0.007 0.000 0.980 247 Q CA 1.704 57.513 55.803 0.009 0.000 0.840 247 Q CB 0.074 28.822 28.738 0.016 0.000 0.898 247 Q HN 0.553 nan 8.270 nan 0.000 0.424 248 E N 0.133 120.336 120.200 0.005 0.000 2.031 248 E HA -0.210 4.142 4.350 0.004 0.000 0.193 248 E C 2.112 178.708 176.600 -0.006 0.000 0.994 248 E CA 1.127 57.525 56.400 -0.003 0.000 0.800 248 E CB -0.123 29.570 29.700 -0.012 0.000 0.752 248 E HN 0.214 nan 8.360 nan 0.000 0.447 249 L N 0.947 122.166 121.223 -0.008 0.000 2.017 249 L HA -0.132 4.210 4.340 0.004 0.000 0.208 249 L C 2.213 179.074 176.870 -0.015 0.000 1.073 249 L CA 2.096 56.929 54.840 -0.012 0.000 0.745 249 L CB -0.648 41.404 42.059 -0.012 0.000 0.894 249 L HN 0.039 nan 8.230 nan 0.000 0.432 250 A N -0.795 122.016 122.820 -0.015 0.000 1.969 250 A HA -0.039 4.283 4.320 0.004 0.000 0.218 250 A C 2.321 179.898 177.584 -0.011 0.000 1.169 250 A CA 1.372 53.395 52.037 -0.023 0.000 0.635 250 A CB -1.484 17.502 19.000 -0.024 0.000 0.810 250 A HN 0.528 nan 8.150 nan 0.000 0.445 251 G N 0.011 108.813 108.800 0.004 0.000 2.422 251 G HA2 -0.260 3.702 3.960 0.004 0.000 0.218 251 G HA3 -0.260 3.702 3.960 0.004 0.000 0.218 251 G C 1.415 176.332 174.900 0.027 0.000 1.146 251 G CA 0.997 46.110 45.100 0.022 0.000 0.769 251 G HN 0.537 nan 8.290 nan 0.000 0.547 252 N N 1.181 119.888 118.700 0.012 0.000 2.188 252 N HA -0.052 4.690 4.740 0.004 0.000 0.184 252 N C 2.519 178.039 175.510 0.016 0.000 1.018 252 N CA 1.147 54.205 53.050 0.015 0.000 0.858 252 N CB -0.374 38.114 38.487 0.002 0.000 0.989 252 N HN 0.307 nan 8.380 nan 0.000 0.426 253 A N 0.736 123.552 122.820 -0.006 0.000 1.933 253 A HA -0.042 4.280 4.320 0.004 0.000 0.218 253 A C 1.544 179.122 177.584 -0.010 0.000 1.175 253 A CA 1.055 53.077 52.037 -0.025 0.000 0.628 253 A CB -0.782 18.178 19.000 -0.066 0.000 0.814 253 A HN 0.227 nan 8.150 nan 0.000 0.444 257 F N 1.707 121.594 119.950 -0.104 0.000 2.161 257 F HA -0.049 4.481 4.527 0.003 0.000 0.300 257 F C 1.354 177.070 175.800 -0.139 0.000 1.089 257 F CA 0.976 58.872 58.000 -0.173 0.000 1.282 257 F CB -0.219 38.607 39.000 -0.289 0.000 1.010 257 F HN -0.115 nan 8.300 nan 0.000 0.485 261 E N 1.058 121.256 120.200 -0.003 0.000 2.023 261 E HA -0.199 4.154 4.350 0.004 0.000 0.196 261 E C 1.713 178.209 176.600 -0.174 0.000 1.003 261 E CA 1.972 58.402 56.400 0.050 0.000 0.809 261 E CB -0.287 29.582 29.700 0.280 0.000 0.755 261 E HN 0.894 nan 8.360 nan 0.000 0.449 262 E N 0.263 120.145 120.200 -0.530 0.000 2.153 262 E HA -0.123 4.229 4.350 0.004 0.000 0.194 262 E C 1.933 178.182 176.600 -0.584 0.000 0.988 262 E CA 1.094 56.854 56.400 -1.067 0.000 0.811 262 E CB -0.233 28.956 29.700 -0.853 0.000 0.746 262 E HN 0.257 nan 8.360 nan 0.000 0.466 263 G N -0.263 108.091 108.800 -0.744 0.000 2.848 263 G HA2 -0.165 3.797 3.960 0.004 0.000 0.208 263 G HA3 -0.165 3.797 3.960 0.004 0.000 0.208 263 G C 1.120 175.760 174.900 -0.434 0.000 1.152 263 G CA 0.089 44.477 45.100 -1.187 0.000 0.789 263 G HN 0.261 nan 8.290 nan 0.000 0.531 264 Q N -0.842 118.833 119.800 -0.209 0.000 2.246 264 Q HA 0.111 4.453 4.340 0.004 0.000 0.222 264 Q C 1.918 177.926 176.000 0.014 0.000 0.851 264 Q CA 0.042 55.820 55.803 -0.040 0.000 0.945 264 Q CB 0.447 29.181 28.738 -0.007 0.000 1.122 264 Q HN 0.397 nan 8.270 nan 0.000 0.508 265 E N 1.203 121.412 120.200 0.015 0.000 2.085 265 E HA -0.161 4.191 4.350 0.004 0.000 0.194 265 E C 1.828 178.440 176.600 0.019 0.000 0.994 265 E CA 1.930 58.354 56.400 0.040 0.000 0.801 265 E CB -0.511 29.202 29.700 0.022 0.000 0.743 265 E HN 0.334 nan 8.360 nan 0.000 0.453 266 G N 1.119 109.975 108.800 0.092 0.000 2.459 266 G HA2 -0.343 3.619 3.960 0.004 0.000 0.217 266 G HA3 -0.343 3.619 3.960 0.004 0.000 0.217 266 G C 1.749 176.723 174.900 0.122 0.000 1.183 266 G CA 0.917 46.097 45.100 0.132 0.000 0.776 266 G HN 0.211 nan 8.290 nan 0.000 0.552 267 R N 1.066 121.625 120.500 0.099 0.000 2.073 267 R HA -0.077 4.265 4.340 0.004 0.000 0.234 267 R C 2.289 178.670 176.300 0.135 0.000 1.134 267 R CA 1.708 57.868 56.100 0.100 0.000 0.952 267 R CB -0.966 29.361 30.300 0.046 0.000 0.850 267 R HN 0.260 nan 8.270 nan 0.000 0.433 268 N N 1.066 119.819 118.700 0.087 0.000 2.069 268 N HA -0.145 4.597 4.740 0.004 0.000 0.191 268 N C 1.741 177.290 175.510 0.066 0.000 1.031 268 N CA 1.871 54.962 53.050 0.069 0.000 0.852 268 N CB -0.635 37.882 38.487 0.050 0.000 1.018 268 N HN 0.339 nan 8.380 nan 0.000 0.423 269 A N 0.711 123.567 122.820 0.060 0.000 1.883 269 A HA -0.163 4.159 4.320 0.004 0.000 0.217 269 A C 2.176 179.806 177.584 0.076 0.000 1.186 269 A CA 1.297 53.358 52.037 0.040 0.000 0.624 269 A CB -1.107 17.901 19.000 0.013 0.000 0.822 269 A HN 0.318 nan 8.150 nan 0.000 0.444 270 F N 1.343 121.294 119.950 0.000 0.000 2.069 270 F HA -0.243 4.286 4.527 0.003 0.000 0.298 270 F C 1.880 177.680 175.800 0.001 0.000 1.113 270 F CA 2.362 60.365 58.000 0.005 0.000 1.214 270 F CB -0.614 38.394 39.000 0.012 0.000 0.978 270 F HN 0.306 nan 8.300 nan 0.000 0.474 271 N N -0.398 118.358 118.700 0.093 0.000 2.289 271 N HA -0.158 4.584 4.740 0.004 0.000 0.184 271 N C 1.080 176.530 175.510 -0.100 0.000 1.016 271 N CA 1.171 54.206 53.050 -0.025 0.000 0.872 271 N CB -0.157 38.388 38.487 0.097 0.000 0.973 271 N HN 0.507 nan 8.380 nan 0.000 0.433 272 Q N 0.239 119.995 119.800 -0.072 0.000 2.220 272 Q HA 0.164 4.507 4.340 0.004 0.000 0.205 272 Q C -0.536 175.406 176.000 -0.096 0.000 0.865 272 Q CA -0.108 55.654 55.803 -0.069 0.000 0.960 272 Q CB 0.653 29.370 28.738 -0.034 0.000 1.097 272 Q HN 0.021 nan 8.270 nan 0.000 0.493 273 K N 1.036 121.341 120.400 -0.158 0.000 3.148 273 K HA -0.211 4.111 4.320 0.004 0.000 0.267 273 K C -0.480 176.069 176.600 -0.084 0.000 0.996 273 K CA 1.042 57.237 56.287 -0.153 0.000 0.737 273 K CB -1.584 30.836 32.500 -0.134 0.000 1.308 273 K HN 0.582 nan 8.250 nan 0.000 0.470 274 R N -1.832 118.632 120.500 -0.059 0.000 2.831 274 R HA 0.451 4.793 4.340 0.004 0.000 0.266 274 R C -0.600 175.690 176.300 -0.016 0.000 1.051 274 R CA -1.197 54.882 56.100 -0.035 0.000 0.943 274 R CB 0.827 31.106 30.300 -0.036 0.000 1.228 274 R HN -0.146 nan 8.270 nan 0.000 0.467 275 Q N 0.890 120.681 119.800 -0.015 0.000 2.327 275 Q HA 0.312 4.654 4.340 0.004 0.000 0.254 275 Q C -2.109 173.863 176.000 -0.046 0.000 0.952 275 Q CA -1.646 54.153 55.803 -0.007 0.000 0.884 275 Q CB 1.031 29.770 28.738 0.000 0.000 1.224 275 Q HN 0.419 nan 8.270 nan 0.000 0.422 276 P HA 0.082 nan 4.420 nan 0.000 0.275 276 P C -0.829 176.294 177.300 -0.294 0.000 1.227 276 P CA -0.158 62.799 63.100 -0.239 0.000 0.781 276 P CB 0.587 32.124 31.700 -0.273 0.000 0.906 277 D N 1.791 121.965 120.400 -0.376 0.000 2.469 277 D HA 0.230 4.872 4.640 0.004 0.000 0.251 277 D C -0.508 175.664 176.300 -0.213 0.000 1.173 277 D CA -0.497 53.377 54.000 -0.209 0.000 0.882 277 D CB 0.133 40.866 40.800 -0.112 0.000 1.129 277 D HN 0.138 nan 8.370 nan 0.000 0.549 278 F N 1.330 121.399 119.950 0.198 0.000 2.765 278 F HA 0.090 4.619 4.527 0.003 0.000 0.302 278 F C 2.240 178.190 175.800 0.250 0.000 1.111 278 F CA -0.176 58.026 58.000 0.337 0.000 1.359 278 F CB 0.442 39.586 39.000 0.241 0.000 1.097 278 F HN 0.256 nan 8.300 nan 0.000 0.577 279 S N 0.048 115.871 115.700 0.205 0.000 2.481 279 S HA -0.124 4.348 4.470 0.004 0.000 0.231 279 S C 1.818 176.414 174.600 -0.007 0.000 0.996 279 S CA 0.757 59.019 58.200 0.103 0.000 0.942 279 S CB -0.191 63.038 63.200 0.049 0.000 0.768 279 S HN 0.384 nan 8.310 nan 0.000 0.520 280 K N 0.357 120.665 120.400 -0.154 0.000 2.362 280 K HA 0.023 4.345 4.320 0.004 0.000 0.200 280 K C -0.322 175.892 176.600 -0.644 0.000 1.046 280 K CA 0.668 56.667 56.287 -0.481 0.000 0.952 280 K CB -0.040 31.987 32.500 -0.788 0.000 0.753 280 K HN 0.307 nan 8.250 nan 0.000 0.466 281 F N 1.108 121.120 119.950 0.103 0.000 2.458 281 F HA 0.315 4.845 4.527 0.003 0.000 0.330 281 F C 0.219 176.069 175.800 0.084 0.000 1.082 281 F CA -1.257 56.807 58.000 0.106 0.000 0.995 281 F CB 1.150 40.248 39.000 0.162 0.000 1.170 281 F HN -0.405 nan 8.300 nan 0.000 0.478 282 K N 1.891 122.430 120.400 0.230 0.000 2.174 282 K HA 0.451 4.773 4.320 0.004 0.000 0.275 282 K C -0.491 176.184 176.600 0.125 0.000 1.015 282 K CA -0.775 55.593 56.287 0.135 0.000 0.933 282 K CB 1.061 33.617 32.500 0.093 0.000 1.025 282 K HN 0.537 nan 8.250 nan 0.000 0.463 283 R N 2.678 123.229 120.500 0.084 0.000 2.205 283 R HA 0.164 4.506 4.340 0.004 0.000 0.342 283 R C -0.308 176.014 176.300 0.036 0.000 1.058 283 R CA -0.588 55.545 56.100 0.056 0.000 0.904 283 R CB 0.221 30.546 30.300 0.043 0.000 1.089 283 R HN 0.521 nan 8.270 nan 0.000 0.471 284 N N 3.896 122.612 118.700 0.027 0.000 2.503 284 N HA 0.207 4.949 4.740 0.004 0.000 0.267 284 N C -1.469 174.042 175.510 0.003 0.000 1.214 284 N CA -0.758 52.301 53.050 0.015 0.000 0.959 284 N CB 0.293 38.786 38.487 0.010 0.000 1.142 284 N HN 0.430 nan 8.380 nan 0.000 0.455 285 P HA 0.000 nan 4.420 nan 0.000 0.216 285 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 285 P CB 0.000 31.700 31.700 -0.001 0.000 0.726