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 1mhh_1_D DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DFSMHWVNQA PGKGLNWMGW DATA SEQUENCE VTETGEPTYA DDFKGRFAFS LETSASTAYL QLKNEDTATY FcARFLLRQF DATA SEQUENCE DVWGAGTTVT VSSAKTTPPS VYPLAPGSAX XXNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.031 176.000 0.051 0.000 1.003 1 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 1 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 2 I N 3.777 124.377 120.570 0.051 0.000 2.671 2 I HA -0.056 4.115 4.170 0.001 0.000 0.285 2 I C 0.771 176.922 176.117 0.057 0.000 1.148 2 I CA 0.894 62.238 61.300 0.073 0.000 1.386 2 I CB 0.127 38.133 38.000 0.010 0.000 1.406 2 I HN 0.424 nan 8.210 nan 0.000 0.540 3 Q N 6.316 126.180 119.800 0.106 0.000 2.590 3 Q HA 0.734 5.075 4.340 0.001 0.000 0.295 3 Q C -1.757 174.316 176.000 0.122 0.000 0.973 3 Q CA -1.154 54.699 55.803 0.084 0.000 0.768 3 Q CB 2.303 31.078 28.738 0.063 0.000 1.479 3 Q HN 0.475 nan 8.270 nan 0.000 0.419 4 L N 1.423 122.699 121.223 0.089 0.000 2.372 4 L HA 0.588 4.929 4.340 0.001 0.000 0.274 4 L C -1.096 175.810 176.870 0.060 0.000 0.988 4 L CA -1.136 53.751 54.840 0.080 0.000 0.833 4 L CB 2.203 44.287 42.059 0.042 0.000 1.236 4 L HN 0.461 nan 8.230 nan 0.000 0.410 5 V N 3.591 123.532 119.914 0.044 0.000 2.328 5 V HA 0.318 4.439 4.120 0.001 0.000 0.278 5 V C 0.026 176.146 176.094 0.044 0.000 1.021 5 V CA -0.503 61.822 62.300 0.042 0.000 0.838 5 V CB 1.376 33.216 31.823 0.028 0.000 0.999 5 V HN 0.749 nan 8.190 nan 0.000 0.447 6 Q N 2.120 121.959 119.800 0.064 0.000 2.205 6 Q HA 0.509 4.850 4.340 0.001 0.000 0.249 6 Q C 0.330 176.377 176.000 0.079 0.000 0.948 6 Q CA -0.540 55.316 55.803 0.087 0.000 0.895 6 Q CB 1.827 30.632 28.738 0.112 0.000 1.249 6 Q HN 0.864 nan 8.270 nan 0.000 0.458 7 S N -0.108 115.650 115.700 0.097 0.000 2.600 7 S HA 0.382 4.853 4.470 0.001 0.000 0.265 7 S C 0.537 175.172 174.600 0.057 0.000 1.325 7 S CA -0.618 57.628 58.200 0.077 0.000 1.002 7 S CB 0.571 63.827 63.200 0.093 0.000 0.921 7 S HN 0.715 nan 8.310 nan 0.000 0.554 8 G N 0.913 109.735 108.800 0.037 0.000 2.667 8 G HA2 0.431 4.392 3.960 0.001 0.000 0.250 8 G HA3 0.431 4.392 3.960 0.001 0.000 0.250 8 G C -2.313 172.597 174.900 0.017 0.000 1.212 8 G CA -1.320 43.792 45.100 0.019 0.000 0.874 8 G HN 0.679 nan 8.290 nan 0.000 0.561 9 P HA 0.115 nan 4.420 nan 0.000 0.267 9 P C -0.609 176.690 177.300 -0.001 0.000 1.200 9 P CA 0.427 63.528 63.100 0.001 0.000 0.772 9 P CB 1.148 32.836 31.700 -0.021 0.000 0.855 10 E N 0.770 120.977 120.200 0.011 0.000 2.293 10 E HA 0.539 4.890 4.350 0.001 0.000 0.270 10 E C -1.182 175.429 176.600 0.018 0.000 0.879 10 E CA -0.839 55.566 56.400 0.009 0.000 0.756 10 E CB 1.869 31.575 29.700 0.010 0.000 1.208 10 E HN 0.318 nan 8.360 nan 0.000 0.428 11 L N 3.395 124.630 121.223 0.019 0.000 2.343 11 L HA 0.549 4.890 4.340 0.001 0.000 0.278 11 L C -1.399 175.505 176.870 0.056 0.000 0.996 11 L CA -0.578 54.291 54.840 0.047 0.000 0.831 11 L CB 0.693 42.783 42.059 0.051 0.000 1.232 11 L HN 0.424 nan 8.230 nan 0.000 0.413 12 K N 4.282 124.721 120.400 0.064 0.000 2.435 12 K HA 0.520 4.841 4.320 0.001 0.000 0.251 12 K C -1.059 175.577 176.600 0.059 0.000 0.954 12 K CA -0.854 55.459 56.287 0.044 0.000 0.820 12 K CB 2.845 35.352 32.500 0.012 0.000 1.292 12 K HN 0.521 nan 8.250 nan 0.000 0.436 13 K N 1.554 121.978 120.400 0.040 0.000 2.098 13 K HA 0.360 4.681 4.320 0.001 0.000 0.261 13 K C -2.418 174.193 176.600 0.018 0.000 0.987 13 K CA -1.857 54.452 56.287 0.037 0.000 0.916 13 K CB 0.298 32.813 32.500 0.024 0.000 1.039 13 K HN 0.167 nan 8.250 nan 0.000 0.455 14 P HA -0.101 nan 4.420 nan 0.000 0.262 14 P C 0.544 177.837 177.300 -0.011 0.000 1.182 14 P CA 1.112 64.215 63.100 0.006 0.000 0.761 14 P CB 0.420 32.125 31.700 0.008 0.000 0.795 15 G N 1.828 110.613 108.800 -0.025 0.000 2.258 15 G HA2 -0.208 3.753 3.960 0.001 0.000 0.233 15 G HA3 -0.208 3.753 3.960 0.001 0.000 0.233 15 G C 0.258 175.128 174.900 -0.050 0.000 1.006 15 G CA -0.295 44.782 45.100 -0.039 0.000 0.620 15 G HN 0.530 nan 8.290 nan 0.000 0.511 16 E N 0.382 120.555 120.200 -0.044 0.000 2.405 16 E HA 0.529 4.880 4.350 0.001 0.000 0.253 16 E C -0.202 176.350 176.600 -0.079 0.000 1.257 16 E CA 0.326 56.696 56.400 -0.051 0.000 0.960 16 E CB 0.496 30.176 29.700 -0.034 0.000 1.077 16 E HN 0.145 nan 8.360 nan 0.000 0.512 17 T N 0.591 115.095 114.554 -0.083 0.000 2.841 17 T HA 0.432 4.783 4.350 0.001 0.000 0.283 17 T C -1.188 173.450 174.700 -0.103 0.000 1.000 17 T CA -0.570 61.462 62.100 -0.113 0.000 0.977 17 T CB 1.567 70.368 68.868 -0.112 0.000 0.979 17 T HN 0.165 nan 8.240 nan 0.000 0.446 18 V N 2.985 122.820 119.914 -0.131 0.000 2.789 18 V HA 0.749 4.870 4.120 0.001 0.000 0.311 18 V C -1.295 174.721 176.094 -0.130 0.000 1.073 18 V CA -0.804 61.429 62.300 -0.113 0.000 0.921 18 V CB 1.944 33.703 31.823 -0.107 0.000 1.009 18 V HN 0.813 nan 8.190 nan 0.000 0.426 19 K N 7.029 127.375 120.400 -0.089 0.000 2.535 19 K HA 0.596 4.917 4.320 0.001 0.000 0.253 19 K C -0.851 175.755 176.600 0.010 0.000 0.953 19 K CA -0.641 55.605 56.287 -0.069 0.000 0.863 19 K CB 1.404 33.849 32.500 -0.092 0.000 1.111 19 K HN 0.797 nan 8.250 nan 0.000 0.431 20 I N 0.591 121.184 120.570 0.038 0.000 2.607 20 I HA 0.555 4.726 4.170 0.001 0.000 0.305 20 I C -0.227 176.073 176.117 0.304 0.000 0.995 20 I CA -0.633 60.747 61.300 0.133 0.000 1.148 20 I CB 2.008 40.064 38.000 0.094 0.000 1.323 20 I HN 0.520 nan 8.210 nan 0.000 0.461 21 S N 4.082 119.961 115.700 0.298 0.000 2.578 21 S HA 0.632 5.103 4.470 0.001 0.000 0.301 21 S C -0.664 174.036 174.600 0.166 0.000 1.091 21 S CA -0.720 57.615 58.200 0.225 0.000 1.032 21 S CB 1.653 64.960 63.200 0.179 0.000 1.064 21 S HN 0.937 nan 8.310 nan 0.000 0.508 22 c N 2.998 121.628 118.600 0.051 0.000 2.654 22 c HA 0.550 5.121 4.570 0.001 0.000 0.315 22 c C -0.662 173.389 174.090 -0.065 0.000 1.054 22 c CA -0.601 55.737 56.329 0.014 0.000 1.419 22 c CB -0.885 41.586 42.510 -0.065 0.000 1.889 22 c HN 0.986 nan 8.230 nan 0.000 0.447 23 K N 4.168 124.533 120.400 -0.058 0.000 2.248 23 K HA 0.614 4.935 4.320 0.001 0.000 0.281 23 K C 0.294 176.870 176.600 -0.039 0.000 1.054 23 K CA 0.059 56.287 56.287 -0.098 0.000 0.903 23 K CB 1.492 33.945 32.500 -0.078 0.000 1.077 23 K HN 0.787 nan 8.250 nan 0.000 0.474 24 A N 2.079 124.855 122.820 -0.073 0.000 2.340 24 A HA 0.442 4.763 4.320 0.001 0.000 0.268 24 A C -0.284 177.261 177.584 -0.066 0.000 1.100 24 A CA -0.274 51.770 52.037 0.012 0.000 0.803 24 A CB 1.023 20.006 19.000 -0.028 0.000 1.043 24 A HN 0.542 nan 8.150 nan 0.000 0.488 25 S N -0.051 115.670 115.700 0.033 0.000 2.543 25 S HA 0.564 5.034 4.470 0.001 0.000 0.271 25 S C 0.353 175.024 174.600 0.118 0.000 1.148 25 S CA 0.679 58.893 58.200 0.023 0.000 0.914 25 S CB 0.948 64.167 63.200 0.032 0.000 1.096 25 S HN 2.629 nan 8.310 nan 0.000 0.471 26 G N 2.302 111.147 108.800 0.076 0.000 2.159 26 G HA2 -0.183 3.777 3.960 0.001 0.000 0.256 26 G HA3 -0.183 3.777 3.960 0.001 0.000 0.256 26 G C -0.333 174.707 174.900 0.234 0.000 0.977 26 G CA 1.060 46.239 45.100 0.132 0.000 0.652 26 G HN 1.911 nan 8.290 nan 0.000 0.531 27 Y N -2.381 117.966 120.300 0.078 0.000 2.656 27 Y HA 0.694 5.245 4.550 0.001 0.000 0.334 27 Y C -0.078 175.932 175.900 0.184 0.000 1.179 27 Y CA -0.903 57.273 58.100 0.125 0.000 1.050 27 Y CB 0.368 38.893 38.460 0.109 0.000 1.308 27 Y HN 0.137 nan 8.280 nan 0.000 0.456 28 T N 4.144 118.876 114.554 0.296 0.000 2.775 28 T HA 0.047 4.397 4.350 0.001 0.000 0.281 28 T C 0.664 175.492 174.700 0.212 0.000 0.908 28 T CA 0.056 62.260 62.100 0.173 0.000 1.123 28 T CB -0.406 68.564 68.868 0.170 0.000 0.879 28 T HN 0.639 nan 8.240 nan 0.000 0.547 29 F N 4.049 123.867 119.950 -0.219 0.000 2.085 29 F HA -0.251 4.277 4.527 0.001 0.000 0.299 29 F C 2.552 178.433 175.800 0.134 0.000 1.096 29 F CA 2.285 60.194 58.000 -0.150 0.000 1.227 29 F CB -0.639 38.259 39.000 -0.169 0.000 0.983 29 F HN 0.596 nan 8.300 nan 0.000 0.482 30 T N -3.394 111.216 114.554 0.093 0.000 3.160 30 T HA -0.037 4.313 4.350 0.001 0.000 0.257 30 T C 1.317 175.984 174.700 -0.055 0.000 1.147 30 T CA 0.916 63.009 62.100 -0.012 0.000 1.064 30 T CB -0.415 68.487 68.868 0.057 0.000 0.949 30 T HN 0.173 nan 8.240 nan 0.000 0.526 31 D N 0.341 120.696 120.400 -0.075 0.000 2.323 31 D HA 0.228 4.869 4.640 0.001 0.000 0.209 31 D C -0.333 175.531 176.300 -0.727 0.000 0.973 31 D CA 0.396 54.135 54.000 -0.435 0.000 0.874 31 D CB 0.108 40.513 40.800 -0.659 0.000 0.930 31 D HN 0.477 nan 8.370 nan 0.000 0.521 32 F N -0.213 119.768 119.950 0.051 0.000 2.576 32 F HA 0.303 4.831 4.527 0.001 0.000 0.313 32 F C 0.526 176.345 175.800 0.033 0.000 1.078 32 F CA -1.429 56.590 58.000 0.033 0.000 0.921 32 F CB 1.346 40.343 39.000 -0.005 0.000 1.232 32 F HN -0.375 nan 8.300 nan 0.000 0.459 33 S N 1.631 117.517 115.700 0.310 0.000 2.592 33 S HA 0.612 5.083 4.470 0.001 0.000 0.271 33 S C -0.529 174.268 174.600 0.329 0.000 1.326 33 S CA -0.657 57.746 58.200 0.338 0.000 1.024 33 S CB 1.308 64.807 63.200 0.498 0.000 0.921 33 S HN 0.627 nan 8.310 nan 0.000 0.527 34 M N 2.467 122.197 119.600 0.216 0.000 2.294 34 M HA 0.428 4.909 4.480 0.001 0.000 0.335 34 M C -0.897 175.424 176.300 0.036 0.000 1.079 34 M CA -0.129 55.204 55.300 0.055 0.000 0.982 34 M CB 1.047 33.585 32.600 -0.104 0.000 1.651 34 M HN 0.851 nan 8.290 nan 0.000 0.437 35 H N 2.296 121.182 119.070 -0.306 0.000 2.616 35 H HA 0.462 5.019 4.556 0.001 0.000 0.353 35 H C -1.561 173.350 175.328 -0.695 0.000 1.170 35 H CA -0.654 55.200 56.048 -0.325 0.000 1.212 35 H CB 1.480 31.230 29.762 -0.020 0.000 1.653 35 H HN 0.682 nan 8.280 nan 0.000 0.537 36 W N 0.996 122.029 121.300 -0.445 0.000 2.702 36 W HA 0.490 5.151 4.660 0.001 0.000 0.331 36 W C -1.062 175.298 176.519 -0.265 0.000 1.049 36 W CA -0.490 56.649 57.345 -0.344 0.000 1.230 36 W CB 1.714 30.935 29.460 -0.398 0.000 1.408 36 W HN 0.145 nan 8.180 nan 0.000 0.492 37 V N 3.279 123.293 119.914 0.166 0.000 2.686 37 V HA 0.401 4.522 4.120 0.001 0.000 0.306 37 V C -0.351 175.926 176.094 0.305 0.000 1.065 37 V CA -1.173 61.250 62.300 0.205 0.000 0.894 37 V CB 1.586 33.565 31.823 0.259 0.000 1.004 37 V HN 0.665 nan 8.190 nan 0.000 0.424 38 N N 3.221 122.001 118.700 0.135 0.000 2.457 38 N HA 0.770 5.511 4.740 0.001 0.000 0.290 38 N C -0.996 174.560 175.510 0.077 0.000 1.232 38 N CA -0.937 52.083 53.050 -0.050 0.000 0.852 38 N CB 2.704 40.910 38.487 -0.468 0.000 1.313 38 N HN 0.642 nan 8.380 nan 0.000 0.522 39 Q N 0.922 120.717 119.800 -0.008 0.000 2.275 39 Q HA 0.445 4.786 4.340 0.001 0.000 0.258 39 Q C -1.670 174.334 176.000 0.008 0.000 0.960 39 Q CA -0.685 55.168 55.803 0.083 0.000 0.801 39 Q CB 1.838 30.712 28.738 0.226 0.000 1.302 39 Q HN 0.829 nan 8.270 nan 0.000 0.433 40 A N 4.599 127.441 122.820 0.037 0.000 2.332 40 A HA 0.580 4.901 4.320 0.001 0.000 0.258 40 A C -2.329 175.287 177.584 0.053 0.000 1.087 40 A CA -1.191 50.872 52.037 0.042 0.000 0.802 40 A CB -0.121 18.919 19.000 0.068 0.000 1.042 40 A HN 0.596 nan 8.150 nan 0.000 0.489 41 P HA 0.158 nan 4.420 nan 0.000 0.260 41 P C 0.987 178.324 177.300 0.062 0.000 1.172 41 P CA 2.117 65.254 63.100 0.061 0.000 0.760 41 P CB 0.337 32.081 31.700 0.075 0.000 0.773 42 G N 1.556 110.391 108.800 0.057 0.000 2.175 42 G HA2 -0.254 3.707 3.960 0.001 0.000 0.265 42 G HA3 -0.254 3.707 3.960 0.001 0.000 0.265 42 G C 0.372 175.304 174.900 0.052 0.000 0.979 42 G CA 0.308 45.440 45.100 0.053 0.000 0.663 42 G HN 0.466 nan 8.290 nan 0.000 0.533 43 K N -0.085 120.350 120.400 0.058 0.000 2.380 43 K HA 0.731 5.052 4.320 0.001 0.000 0.243 43 K C 1.067 177.706 176.600 0.064 0.000 1.071 43 K CA -0.026 56.297 56.287 0.061 0.000 0.942 43 K CB 0.314 32.855 32.500 0.068 0.000 1.324 43 K HN 0.298 nan 8.250 nan 0.000 0.517 44 G N 0.110 108.952 108.800 0.070 0.000 2.543 44 G HA2 0.410 4.371 3.960 0.001 0.000 0.290 44 G HA3 0.410 4.371 3.960 0.001 0.000 0.290 44 G C -0.638 174.323 174.900 0.103 0.000 1.310 44 G CA -0.532 44.613 45.100 0.074 0.000 1.025 44 G HN 0.135 nan 8.290 nan 0.000 0.502 45 L N 0.342 121.632 121.223 0.112 0.000 2.350 45 L HA 0.344 4.685 4.340 0.001 0.000 0.275 45 L C 0.108 177.101 176.870 0.205 0.000 1.099 45 L CA -0.246 54.692 54.840 0.162 0.000 0.808 45 L CB 0.576 42.731 42.059 0.161 0.000 1.149 45 L HN 0.544 nan 8.230 nan 0.000 0.442 46 N N 1.958 120.805 118.700 0.244 0.000 2.410 46 N HA 0.185 4.926 4.740 0.001 0.000 0.287 46 N C -1.381 174.333 175.510 0.340 0.000 1.044 46 N CA -0.653 52.577 53.050 0.300 0.000 0.881 46 N CB 1.764 40.439 38.487 0.313 0.000 1.405 46 N HN 0.519 nan 8.380 nan 0.000 0.490 47 W N 3.886 125.303 121.300 0.194 0.000 2.304 47 W HA 0.223 4.884 4.660 0.001 0.000 0.313 47 W C 0.567 177.162 176.519 0.127 0.000 1.323 47 W CA -0.160 57.285 57.345 0.168 0.000 1.223 47 W CB 0.572 30.154 29.460 0.204 0.000 1.237 47 W HN 0.616 nan 8.180 nan 0.000 0.535 48 M N 4.764 124.077 119.600 -0.479 0.000 2.486 48 M HA 0.289 4.770 4.480 0.001 0.000 0.264 48 M C 1.148 177.088 176.300 -0.600 0.000 1.125 48 M CA 1.159 56.016 55.300 -0.738 0.000 1.144 48 M CB 0.004 32.107 32.600 -0.829 0.000 1.353 48 M HN 0.639 nan 8.290 nan 0.000 0.466 49 G N -0.043 107.929 108.800 -1.380 0.000 2.302 49 G HA2 0.089 4.050 3.960 0.001 0.000 0.276 49 G HA3 0.089 4.050 3.960 0.001 0.000 0.276 49 G C -2.419 172.017 174.900 -0.775 0.000 1.316 49 G CA -0.543 43.778 45.100 -1.298 0.000 0.988 49 G HN 0.372 nan 8.290 nan 0.000 0.479 50 W N -1.530 119.380 121.300 -0.650 0.000 2.988 50 W HA 0.846 5.507 4.660 0.001 0.000 0.355 50 W C -0.862 175.458 176.519 -0.331 0.000 1.233 50 W CA -0.477 56.464 57.345 -0.673 0.000 1.176 50 W CB 0.471 29.317 29.460 -1.023 0.000 1.477 50 W HN 1.313 nan 8.180 nan 0.000 0.582 51 V N 0.347 120.156 119.914 -0.174 0.000 5.994 51 V HA 0.633 4.754 4.120 0.001 0.000 0.290 51 V C 0.744 176.832 176.094 -0.010 0.000 1.597 51 V CA 0.879 63.059 62.300 -0.199 0.000 0.696 51 V CB 1.372 33.206 31.823 0.018 0.000 1.436 51 V HN 0.910 nan 8.190 nan 0.000 0.409 52 T N -3.305 111.269 114.554 0.033 0.000 3.092 52 T HA 0.232 4.583 4.350 0.001 0.000 0.273 52 T C 1.025 175.725 174.700 -0.001 0.000 0.898 52 T CA 0.787 62.839 62.100 -0.079 0.000 0.868 52 T CB 0.358 68.988 68.868 -0.397 0.000 1.228 52 T HN 0.525 nan 8.240 nan 0.000 0.555 53 E N 2.796 123.014 120.200 0.030 0.000 2.102 53 E HA 0.008 4.359 4.350 0.001 0.000 0.190 53 E C 2.199 178.828 176.600 0.048 0.000 0.971 53 E CA 1.854 58.278 56.400 0.040 0.000 0.821 53 E CB -0.325 29.396 29.700 0.034 0.000 0.777 53 E HN 0.568 nan 8.360 nan 0.000 0.460 54 T N -3.791 110.790 114.554 0.045 0.000 3.051 54 T HA 0.294 4.645 4.350 0.001 0.000 0.255 54 T C 1.647 176.365 174.700 0.030 0.000 1.085 54 T CA 0.772 62.893 62.100 0.034 0.000 1.109 54 T CB 0.194 69.078 68.868 0.025 0.000 0.921 54 T HN 0.360 nan 8.240 nan 0.000 0.488 55 G N 1.216 110.034 108.800 0.030 0.000 2.199 55 G HA2 -0.271 3.690 3.960 0.001 0.000 0.254 55 G HA3 -0.271 3.690 3.960 0.001 0.000 0.254 55 G C -0.113 174.783 174.900 -0.006 0.000 0.982 55 G CA 0.244 45.369 45.100 0.040 0.000 0.632 55 G HN 0.838 nan 8.290 nan 0.000 0.529 56 E N 2.268 122.431 120.200 -0.061 0.000 2.324 56 E HA 0.414 4.765 4.350 0.001 0.000 0.271 56 E C -1.971 174.462 176.600 -0.277 0.000 1.028 56 E CA -1.494 54.830 56.400 -0.126 0.000 0.890 56 E CB 1.147 30.774 29.700 -0.122 0.000 1.004 56 E HN 0.298 nan 8.360 nan 0.000 0.431 57 P HA 0.250 nan 4.420 nan 0.000 0.290 57 P C -1.210 175.702 177.300 -0.648 0.000 1.283 57 P CA -0.658 62.183 63.100 -0.433 0.000 0.869 57 P CB 1.809 33.348 31.700 -0.268 0.000 1.100 58 T N 2.041 116.075 114.554 -0.867 0.000 2.881 58 T HA 0.459 4.810 4.350 0.001 0.000 0.291 58 T C -0.941 173.428 174.700 -0.551 0.000 0.990 58 T CA -0.077 61.645 62.100 -0.630 0.000 0.976 58 T CB 0.274 68.787 68.868 -0.592 0.000 0.970 58 T HN 0.162 nan 8.240 nan 0.000 0.438 59 Y N 1.260 121.538 120.300 -0.036 0.000 2.387 59 Y HA 0.663 5.214 4.550 0.001 0.000 0.336 59 Y C 0.631 176.582 175.900 0.085 0.000 1.067 59 Y CA -1.199 56.886 58.100 -0.024 0.000 1.114 59 Y CB 1.083 39.481 38.460 -0.103 0.000 1.208 59 Y HN 0.768 nan 8.280 nan 0.000 0.458 60 A N 1.784 124.765 122.820 0.267 0.000 2.371 60 A HA 0.141 4.461 4.320 0.001 0.000 0.257 60 A C 0.959 178.721 177.584 0.296 0.000 1.089 60 A CA -0.432 51.822 52.037 0.362 0.000 0.794 60 A CB 0.177 19.460 19.000 0.471 0.000 1.029 60 A HN 0.909 nan 8.150 nan 0.000 0.488 61 D N 0.777 121.310 120.400 0.221 0.000 2.157 61 D HA -0.164 4.477 4.640 0.001 0.000 0.191 61 D C 0.679 176.995 176.300 0.027 0.000 1.004 61 D CA 1.904 55.975 54.000 0.119 0.000 0.854 61 D CB -0.066 40.791 40.800 0.094 0.000 0.936 61 D HN 0.636 nan 8.370 nan 0.000 0.446 62 D N -1.030 119.334 120.400 -0.059 0.000 2.378 62 D HA -0.053 4.588 4.640 0.001 0.000 0.227 62 D C 0.597 176.478 176.300 -0.698 0.000 1.012 62 D CA 0.306 54.092 54.000 -0.356 0.000 0.905 62 D CB 0.009 40.521 40.800 -0.480 0.000 0.895 62 D HN 0.296 nan 8.370 nan 0.000 0.532 63 F N -0.397 119.500 119.950 -0.088 0.000 2.838 63 F HA 0.229 4.757 4.527 0.002 0.000 0.329 63 F C 1.746 177.477 175.800 -0.114 0.000 1.116 63 F CA -0.462 57.386 58.000 -0.254 0.000 1.155 63 F CB 0.506 39.211 39.000 -0.491 0.000 1.106 63 F HN -0.276 nan 8.300 nan 0.000 0.538 64 K N 0.451 120.873 120.400 0.036 0.000 2.211 64 K HA -0.004 4.316 4.320 0.001 0.000 0.203 64 K C 2.258 178.745 176.600 -0.187 0.000 1.050 64 K CA 1.127 57.342 56.287 -0.120 0.000 0.945 64 K CB -0.288 32.203 32.500 -0.015 0.000 0.732 64 K HN 0.390 nan 8.250 nan 0.000 0.451 65 G N 1.426 110.198 108.800 -0.047 0.000 2.496 65 G HA2 -0.203 3.758 3.960 0.001 0.000 0.214 65 G HA3 -0.203 3.758 3.960 0.001 0.000 0.214 65 G C 1.280 176.118 174.900 -0.103 0.000 1.234 65 G CA 0.243 45.305 45.100 -0.062 0.000 0.807 65 G HN 0.196 nan 8.290 nan 0.000 0.543 66 R N -0.607 119.863 120.500 -0.050 0.000 2.393 66 R HA 0.298 4.639 4.340 0.001 0.000 0.244 66 R C -0.695 175.304 176.300 -0.500 0.000 0.920 66 R CA -0.325 55.603 56.100 -0.286 0.000 1.076 66 R CB 0.205 30.276 30.300 -0.381 0.000 1.119 66 R HN 0.267 nan 8.270 nan 0.000 0.524 67 F N 0.585 120.363 119.950 -0.287 0.000 2.469 67 F HA 0.619 5.147 4.527 0.001 0.000 0.332 67 F C 0.153 175.607 175.800 -0.578 0.000 1.103 67 F CA -1.366 56.426 58.000 -0.345 0.000 0.979 67 F CB 1.733 40.602 39.000 -0.218 0.000 1.137 67 F HN -0.170 nan 8.300 nan 0.000 0.463 68 A N 2.976 125.641 122.820 -0.258 0.000 2.381 68 A HA 0.801 5.122 4.320 0.001 0.000 0.299 68 A C -1.745 175.809 177.584 -0.050 0.000 1.049 68 A CA -0.511 51.409 52.037 -0.195 0.000 0.715 68 A CB 0.552 19.471 19.000 -0.135 0.000 1.222 68 A HN 0.456 nan 8.150 nan 0.000 0.428 69 F N 1.806 121.873 119.950 0.194 0.000 2.420 69 F HA 0.716 5.244 4.527 0.001 0.000 0.342 69 F C 0.976 176.842 175.800 0.111 0.000 1.113 69 F CA -0.653 57.374 58.000 0.046 0.000 1.059 69 F CB 1.910 40.904 39.000 -0.010 0.000 1.128 69 F HN 0.651 nan 8.300 nan 0.000 0.475 70 S N 2.978 118.899 115.700 0.368 0.000 2.685 70 S HA 0.946 5.417 4.470 0.001 0.000 0.282 70 S C -1.285 173.547 174.600 0.386 0.000 1.159 70 S CA -0.943 57.440 58.200 0.306 0.000 0.833 70 S CB 2.040 65.375 63.200 0.225 0.000 1.151 70 S HN 0.492 nan 8.310 nan 0.000 0.485 71 L N 0.159 121.584 121.223 0.337 0.000 2.327 71 L HA 0.791 5.132 4.340 0.001 0.000 0.258 71 L C -1.008 176.045 176.870 0.304 0.000 1.024 71 L CA -0.756 54.291 54.840 0.344 0.000 0.825 71 L CB 2.029 44.296 42.059 0.347 0.000 1.386 71 L HN 0.887 nan 8.230 nan 0.000 0.417 72 E N -0.611 119.715 120.200 0.210 0.000 3.386 72 E HA 0.219 4.570 4.350 0.001 0.000 0.236 72 E C 0.018 176.606 176.600 -0.020 0.000 1.227 72 E CA -0.197 56.290 56.400 0.145 0.000 0.970 72 E CB 0.810 30.657 29.700 0.246 0.000 1.343 72 E HN 0.568 nan 8.360 nan 0.000 0.397 73 T N -0.117 114.474 114.554 0.062 0.000 2.759 73 T HA -0.214 4.136 4.350 0.001 0.000 0.269 73 T C 1.719 176.390 174.700 -0.048 0.000 1.042 73 T CA 1.847 63.978 62.100 0.052 0.000 1.140 73 T CB -0.185 68.796 68.868 0.188 0.000 0.864 73 T HN 0.503 nan 8.240 nan 0.000 0.455 74 S N 1.337 117.026 115.700 -0.019 0.000 2.442 74 S HA 0.109 4.580 4.470 0.001 0.000 0.236 74 S C 1.810 176.363 174.600 -0.079 0.000 1.007 74 S CA 0.723 58.906 58.200 -0.028 0.000 0.965 74 S CB -0.255 62.944 63.200 -0.003 0.000 0.773 74 S HN 0.519 nan 8.310 nan 0.000 0.504 75 A N 0.218 122.958 122.820 -0.132 0.000 2.538 75 A HA 0.664 4.985 4.320 0.001 0.000 0.269 75 A C 0.827 178.198 177.584 -0.355 0.000 1.231 75 A CA 0.087 52.020 52.037 -0.173 0.000 0.948 75 A CB -0.219 18.723 19.000 -0.097 0.000 1.110 75 A HN 0.553 nan 8.150 nan 0.000 0.529 76 S N 0.652 116.007 115.700 -0.574 0.000 3.477 76 S HA -0.134 4.337 4.470 0.001 0.000 0.371 76 S C 0.172 174.020 174.600 -1.253 0.000 0.965 76 S CA 1.218 58.676 58.200 -1.236 0.000 1.239 76 S CB -1.669 61.136 63.200 -0.659 0.000 0.918 76 S HN 0.751 nan 8.310 nan 0.000 0.498 77 T N 1.127 115.073 114.554 -1.014 0.000 2.893 77 T HA 0.746 5.097 4.350 0.001 0.000 0.293 77 T C -0.108 174.345 174.700 -0.412 0.000 1.027 77 T CA -0.021 61.712 62.100 -0.612 0.000 0.988 77 T CB 2.005 70.560 68.868 -0.521 0.000 1.043 77 T HN 0.556 nan 8.240 nan 0.000 0.461 78 A N 2.283 124.997 122.820 -0.175 0.000 2.355 78 A HA 0.872 5.193 4.320 0.001 0.000 0.324 78 A C -1.698 175.903 177.584 0.028 0.000 1.117 78 A CA -0.639 51.479 52.037 0.136 0.000 0.785 78 A CB 0.793 20.014 19.000 0.369 0.000 1.254 78 A HN 0.773 nan 8.150 nan 0.000 0.453 79 Y N 0.209 120.758 120.300 0.414 0.000 2.524 79 Y HA 0.657 5.208 4.550 0.001 0.000 0.344 79 Y C -0.244 175.693 175.900 0.062 0.000 1.012 79 Y CA -0.936 57.321 58.100 0.262 0.000 1.068 79 Y CB 2.153 40.687 38.460 0.124 0.000 1.249 79 Y HN 0.610 nan 8.280 nan 0.000 0.468 80 L N 3.164 124.340 121.223 -0.077 0.000 2.406 80 L HA 0.511 4.852 4.340 0.001 0.000 0.272 80 L C -1.350 175.389 176.870 -0.218 0.000 0.980 80 L CA -0.459 54.114 54.840 -0.445 0.000 0.831 80 L CB 1.834 43.163 42.059 -1.216 0.000 1.253 80 L HN 0.826 nan 8.230 nan 0.000 0.406 81 Q N 4.706 124.407 119.800 -0.165 0.000 2.348 81 Q HA 0.810 5.151 4.340 0.001 0.000 0.271 81 Q C -2.028 173.811 176.000 -0.268 0.000 1.067 81 Q CA -0.690 55.003 55.803 -0.183 0.000 0.839 81 Q CB 2.632 31.285 28.738 -0.142 0.000 1.354 81 Q HN 0.737 nan 8.270 nan 0.000 0.447 82 L N 1.964 123.117 121.223 -0.116 0.000 2.592 82 L HA 0.496 4.837 4.340 0.001 0.000 0.258 82 L C -1.291 175.562 176.870 -0.028 0.000 0.926 82 L CA -0.659 54.132 54.840 -0.082 0.000 0.885 82 L CB 2.515 44.539 42.059 -0.059 0.000 1.380 82 L HN 0.646 nan 8.230 nan 0.000 0.415 83 K N 0.967 121.371 120.400 0.008 0.000 2.306 83 K HA 0.470 4.791 4.320 0.001 0.000 0.236 83 K C 0.193 176.830 176.600 0.062 0.000 1.013 83 K CA -1.022 55.283 56.287 0.031 0.000 0.857 83 K CB 1.426 33.949 32.500 0.038 0.000 1.214 83 K HN 0.423 nan 8.250 nan 0.000 0.449 84 N N 1.451 120.187 118.700 0.060 0.000 2.223 84 N HA -0.148 4.593 4.740 0.001 0.000 0.185 84 N C 0.768 176.337 175.510 0.099 0.000 1.016 84 N CA 1.449 54.545 53.050 0.077 0.000 0.863 84 N CB 0.108 38.632 38.487 0.061 0.000 0.983 84 N HN 0.499 nan 8.380 nan 0.000 0.429 85 E N 0.712 120.969 120.200 0.096 0.000 2.472 85 E HA -0.068 4.283 4.350 0.001 0.000 0.200 85 E C 0.755 177.457 176.600 0.170 0.000 1.046 85 E CA 0.502 56.970 56.400 0.114 0.000 0.871 85 E CB -0.049 29.707 29.700 0.093 0.000 0.806 85 E HN 0.281 nan 8.360 nan 0.000 0.533 86 D N 0.190 120.708 120.400 0.198 0.000 2.347 86 D HA -0.029 4.612 4.640 0.001 0.000 0.215 86 D C -0.014 176.482 176.300 0.327 0.000 0.976 86 D CA 0.474 54.662 54.000 0.313 0.000 0.884 86 D CB -0.114 40.846 40.800 0.266 0.000 0.915 86 D HN 0.042 nan 8.370 nan 0.000 0.526 87 T N 1.541 116.227 114.554 0.219 0.000 2.831 87 T HA 0.379 4.730 4.350 0.001 0.000 0.291 87 T C 0.283 175.080 174.700 0.160 0.000 0.981 87 T CA 0.234 62.451 62.100 0.194 0.000 1.174 87 T CB 0.568 69.526 68.868 0.151 0.000 0.929 87 T HN 0.195 nan 8.240 nan 0.000 0.532 88 A N 3.409 126.316 122.820 0.144 0.000 2.415 88 A HA 0.601 4.921 4.320 0.001 0.000 0.294 88 A C -0.505 177.023 177.584 -0.094 0.000 1.019 88 A CA -1.008 51.011 52.037 -0.030 0.000 0.603 88 A CB 0.692 19.581 19.000 -0.186 0.000 1.382 88 A HN 0.541 nan 8.150 nan 0.000 0.483 89 T N 1.133 115.549 114.554 -0.231 0.000 2.795 89 T HA 0.609 4.960 4.350 0.001 0.000 0.282 89 T C -1.375 173.022 174.700 -0.505 0.000 0.980 89 T CA 0.376 62.307 62.100 -0.283 0.000 1.012 89 T CB 0.175 68.833 68.868 -0.351 0.000 0.936 89 T HN 0.346 nan 8.240 nan 0.000 0.457 90 Y N 2.547 122.731 120.300 -0.193 0.000 2.331 90 Y HA 0.540 5.091 4.550 0.001 0.000 0.338 90 Y C -0.274 175.590 175.900 -0.060 0.000 0.976 90 Y CA -1.049 57.047 58.100 -0.007 0.000 1.137 90 Y CB 0.723 39.280 38.460 0.162 0.000 1.172 90 Y HN 0.546 nan 8.280 nan 0.000 0.478 91 F N 2.385 122.524 119.950 0.316 0.000 2.458 91 F HA 0.617 5.145 4.527 0.001 0.000 0.330 91 F C 0.187 175.964 175.800 -0.038 0.000 1.082 91 F CA -1.128 56.989 58.000 0.195 0.000 0.995 91 F CB 1.088 40.258 39.000 0.284 0.000 1.170 91 F HN 0.469 nan 8.300 nan 0.000 0.478 92 c N 0.957 119.454 118.600 -0.172 0.000 2.454 92 c HA 1.014 5.585 4.570 0.001 0.000 0.336 92 c C -0.325 173.430 174.090 -0.558 0.000 1.189 92 c CA -0.853 54.974 56.329 -0.837 0.000 1.877 92 c CB 0.523 42.291 42.510 -1.237 0.000 2.348 92 c HN 1.122 nan 8.230 nan 0.000 0.508 93 A N 2.008 124.390 122.820 -0.731 0.000 2.574 93 A HA 0.784 5.104 4.320 0.001 0.000 0.297 93 A C -0.800 176.484 177.584 -0.500 0.000 1.062 93 A CA -0.599 50.940 52.037 -0.830 0.000 0.686 93 A CB 1.071 18.979 19.000 -1.819 0.000 1.285 93 A HN 1.056 nan 8.150 nan 0.000 0.403 94 R N 1.187 121.469 120.500 -0.362 0.000 2.340 94 R HA 0.506 4.846 4.340 0.001 0.000 0.300 94 R C -1.482 174.798 176.300 -0.034 0.000 1.069 94 R CA -0.212 55.767 56.100 -0.202 0.000 0.984 94 R CB 0.406 30.447 30.300 -0.431 0.000 1.003 94 R HN 0.600 nan 8.270 nan 0.000 0.459 95 F N 5.710 125.581 119.950 -0.132 0.000 2.436 95 F HA 0.381 4.909 4.527 0.001 0.000 0.340 95 F C -0.853 174.862 175.800 -0.142 0.000 1.113 95 F CA -0.800 57.050 58.000 -0.250 0.000 1.022 95 F CB 0.840 39.551 39.000 -0.482 0.000 1.128 95 F HN 0.334 nan 8.300 nan 0.000 0.466 96 L N 6.171 127.010 121.223 -0.640 0.000 2.387 96 L HA 0.321 4.661 4.340 0.001 0.000 0.266 96 L C 1.238 177.725 176.870 -0.638 0.000 1.059 96 L CA -0.948 53.636 54.840 -0.427 0.000 0.801 96 L CB 1.371 43.230 42.059 -0.333 0.000 1.223 96 L HN 0.701 nan 8.230 nan 0.000 0.456 97 L N 0.342 121.373 121.223 -0.320 0.000 2.127 97 L HA -0.122 4.219 4.340 0.001 0.000 0.211 97 L C 2.212 178.877 176.870 -0.341 0.000 1.089 97 L CA 1.373 56.039 54.840 -0.290 0.000 0.757 97 L CB -0.469 41.496 42.059 -0.156 0.000 0.899 97 L HN 0.595 nan 8.230 nan 0.000 0.434 98 R N 0.300 120.599 120.500 -0.334 0.000 2.346 98 R HA -0.029 4.312 4.340 0.001 0.000 0.199 98 R C -0.227 175.842 176.300 -0.386 0.000 1.015 98 R CA 0.084 56.009 56.100 -0.292 0.000 1.058 98 R CB 0.016 30.184 30.300 -0.219 0.000 0.921 98 R HN 0.325 nan 8.270 nan 0.000 0.475 99 Q N -0.700 118.707 119.800 -0.655 0.000 2.430 99 Q HA -0.160 4.181 4.340 0.001 0.000 0.307 99 Q C -1.432 174.192 176.000 -0.626 0.000 1.434 99 Q CA 0.955 56.306 55.803 -0.754 0.000 0.762 99 Q CB -2.160 26.400 28.738 -0.297 0.000 1.093 99 Q HN 0.162 nan 8.270 nan 0.000 0.370 100 F N 1.001 120.897 119.950 -0.090 0.000 2.467 100 F HA 0.334 4.862 4.527 0.001 0.000 0.336 100 F C 1.323 177.020 175.800 -0.172 0.000 1.123 100 F CA -1.096 56.752 58.000 -0.252 0.000 0.964 100 F CB 1.218 39.875 39.000 -0.571 0.000 1.136 100 F HN 0.078 nan 8.300 nan 0.000 0.447 101 D N 0.574 120.922 120.400 -0.087 0.000 2.417 101 D HA 0.120 4.761 4.640 0.001 0.000 0.207 101 D C -0.319 175.944 176.300 -0.062 0.000 1.075 101 D CA 0.482 54.436 54.000 -0.077 0.000 0.851 101 D CB 0.513 41.202 40.800 -0.185 0.000 0.976 101 D HN 0.167 nan 8.370 nan 0.000 0.505 102 V N 0.922 120.741 119.914 -0.159 0.000 2.623 102 V HA 0.402 4.522 4.120 0.001 0.000 0.304 102 V C -1.472 174.530 176.094 -0.155 0.000 1.054 102 V CA -0.889 61.349 62.300 -0.104 0.000 0.882 102 V CB 1.810 33.498 31.823 -0.225 0.000 1.002 102 V HN 0.023 nan 8.190 nan 0.000 0.424 103 W N 1.965 123.202 121.300 -0.106 0.000 2.689 103 W HA 0.765 5.426 4.660 0.001 0.000 0.340 103 W C 0.694 177.193 176.519 -0.034 0.000 1.060 103 W CA -0.468 56.811 57.345 -0.110 0.000 1.218 103 W CB 1.765 31.131 29.460 -0.157 0.000 1.410 103 W HN 0.771 nan 8.180 nan 0.000 0.528 104 G N 0.285 109.237 108.800 0.253 0.000 2.599 104 G HA2 0.442 4.403 3.960 0.001 0.000 0.264 104 G HA3 0.442 4.403 3.960 0.001 0.000 0.264 104 G C 0.533 175.631 174.900 0.331 0.000 1.200 104 G CA -0.133 45.091 45.100 0.207 0.000 0.896 104 G HN 0.725 nan 8.290 nan 0.000 0.536 105 A N -0.805 122.153 122.820 0.229 0.000 2.206 105 A HA 0.536 4.856 4.320 0.001 0.000 0.211 105 A C 1.459 179.182 177.584 0.231 0.000 1.158 105 A CA 1.327 53.502 52.037 0.230 0.000 0.761 105 A CB -0.898 18.174 19.000 0.121 0.000 0.801 105 A HN 2.547 nan 8.150 nan 0.000 0.473 106 G N -2.176 106.712 108.800 0.148 0.000 2.692 106 G HA2 0.071 4.032 3.960 0.001 0.000 0.686 106 G HA3 0.071 4.032 3.960 0.001 0.000 0.686 106 G C -0.481 174.352 174.900 -0.112 0.000 1.243 106 G CA -0.345 44.604 45.100 -0.252 0.000 0.782 106 G HN 0.635 nan 8.290 nan 0.000 0.625 107 T N 2.025 116.535 114.554 -0.074 0.000 2.815 107 T HA 0.631 4.981 4.350 0.001 0.000 0.289 107 T C 0.303 175.040 174.700 0.061 0.000 1.000 107 T CA -0.110 62.015 62.100 0.041 0.000 0.958 107 T CB 1.449 70.396 68.868 0.131 0.000 0.944 107 T HN 0.764 nan 8.240 nan 0.000 0.442 108 T N 3.346 117.917 114.554 0.028 0.000 2.749 108 T HA 0.422 4.773 4.350 0.001 0.000 0.295 108 T C 0.070 174.830 174.700 0.100 0.000 0.936 108 T CA -0.394 61.736 62.100 0.050 0.000 1.060 108 T CB 0.558 69.428 68.868 0.002 0.000 0.904 108 T HN 0.304 nan 8.240 nan 0.000 0.500 109 V N 4.486 124.510 119.914 0.184 0.000 2.357 109 V HA 0.368 4.488 4.120 0.001 0.000 0.284 109 V C 0.380 176.563 176.094 0.147 0.000 1.018 109 V CA -0.711 61.685 62.300 0.159 0.000 0.841 109 V CB 1.684 33.620 31.823 0.190 0.000 0.991 109 V HN 0.912 nan 8.190 nan 0.000 0.437 110 T N 4.847 119.460 114.554 0.098 0.000 2.758 110 T HA 0.495 4.846 4.350 0.001 0.000 0.285 110 T C -0.251 174.524 174.700 0.125 0.000 0.981 110 T CA -0.276 61.890 62.100 0.110 0.000 0.965 110 T CB 1.375 70.282 68.868 0.065 0.000 0.927 110 T HN 0.335 nan 8.240 nan 0.000 0.448 111 V N 3.624 123.622 119.914 0.140 0.000 2.328 111 V HA 0.757 4.878 4.120 0.001 0.000 0.278 111 V C 0.042 176.222 176.094 0.144 0.000 1.021 111 V CA -0.357 62.017 62.300 0.122 0.000 0.838 111 V CB 1.134 33.016 31.823 0.099 0.000 0.999 111 V HN 0.929 nan 8.190 nan 0.000 0.447 112 S N 2.870 118.663 115.700 0.156 0.000 2.565 112 S HA 0.353 4.824 4.470 0.001 0.000 0.274 112 S C 0.533 175.193 174.600 0.101 0.000 1.144 112 S CA 0.136 58.424 58.200 0.148 0.000 0.849 112 S CB 2.064 65.434 63.200 0.283 0.000 1.103 112 S HN 0.868 nan 8.310 nan 0.000 0.455 113 S N 1.840 117.555 115.700 0.024 0.000 2.556 113 S HA 0.504 4.975 4.470 0.001 0.000 0.216 113 S C 0.874 175.437 174.600 -0.061 0.000 0.970 113 S CA 0.208 58.406 58.200 -0.003 0.000 0.912 113 S CB -0.148 63.041 63.200 -0.018 0.000 0.790 113 S HN 1.201 nan 8.310 nan 0.000 0.504 114 A N 1.830 124.551 122.820 -0.164 0.000 2.466 114 A HA 0.440 4.761 4.320 0.001 0.000 0.238 114 A C 0.284 177.723 177.584 -0.243 0.000 1.074 114 A CA -0.212 51.575 52.037 -0.417 0.000 0.774 114 A CB 0.087 18.419 19.000 -1.113 0.000 1.015 114 A HN 0.494 nan 8.150 nan 0.000 0.498 115 K N 0.541 120.821 120.400 -0.200 0.000 2.118 115 K HA 0.377 4.698 4.320 0.001 0.000 0.267 115 K C -0.204 176.504 176.600 0.180 0.000 0.991 115 K CA -0.169 56.124 56.287 0.009 0.000 0.916 115 K CB 0.731 33.230 32.500 -0.003 0.000 1.041 115 K HN 0.649 nan 8.250 nan 0.000 0.455 116 T N 2.937 117.649 114.554 0.263 0.000 2.888 116 T HA 0.146 4.497 4.350 0.001 0.000 0.301 116 T C -0.693 174.169 174.700 0.271 0.000 1.001 116 T CA 0.138 62.445 62.100 0.345 0.000 1.147 116 T CB 0.489 69.493 68.868 0.225 0.000 0.931 116 T HN 0.576 nan 8.240 nan 0.000 0.541 117 T N 6.264 121.025 114.554 0.345 0.000 2.991 117 T HA 0.422 4.773 4.350 0.001 0.000 0.303 117 T C -2.648 172.207 174.700 0.259 0.000 1.015 117 T CA -1.159 61.086 62.100 0.241 0.000 1.007 117 T CB 2.040 71.011 68.868 0.173 0.000 1.034 117 T HN 0.317 nan 8.240 nan 0.000 0.446 118 P HA 0.295 nan 4.420 nan 0.000 0.272 118 P C -2.741 174.584 177.300 0.042 0.000 1.230 118 P CA -1.411 61.784 63.100 0.158 0.000 0.788 118 P CB -0.021 31.758 31.700 0.130 0.000 0.949 119 P HA 0.187 nan 4.420 nan 0.000 0.282 119 P C -0.694 176.540 177.300 -0.110 0.000 1.259 119 P CA -0.414 62.650 63.100 -0.060 0.000 0.826 119 P CB 0.842 32.407 31.700 -0.224 0.000 1.064 120 S N 0.365 115.965 115.700 -0.168 0.000 2.433 120 S HA 0.365 4.836 4.470 0.001 0.000 0.310 120 S C -0.059 174.178 174.600 -0.605 0.000 1.097 120 S CA -0.590 57.387 58.200 -0.372 0.000 1.103 120 S CB 0.676 63.636 63.200 -0.400 0.000 0.992 120 S HN 0.187 nan 8.310 nan 0.000 0.469 121 V N 4.820 124.419 119.914 -0.524 0.000 2.394 121 V HA 0.437 4.558 4.120 0.001 0.000 0.282 121 V C -1.248 174.606 176.094 -0.400 0.000 1.031 121 V CA -0.568 61.491 62.300 -0.402 0.000 0.881 121 V CB 0.413 32.107 31.823 -0.214 0.000 0.982 121 V HN 0.757 nan 8.190 nan 0.000 0.451 122 Y N 6.006 126.319 120.300 0.022 0.000 2.409 122 Y HA 0.556 5.106 4.550 0.001 0.000 0.343 122 Y C -2.199 173.730 175.900 0.049 0.000 0.973 122 Y CA -3.307 54.814 58.100 0.035 0.000 1.064 122 Y CB 1.886 40.369 38.460 0.039 0.000 1.207 122 Y HN 0.415 nan 8.280 nan 0.000 0.452 123 P HA 0.263 nan 4.420 nan 0.000 0.278 123 P C -0.958 176.434 177.300 0.152 0.000 1.238 123 P CA -0.173 63.030 63.100 0.171 0.000 0.794 123 P CB 1.578 33.373 31.700 0.157 0.000 0.955 124 L N 2.026 123.326 121.223 0.128 0.000 2.366 124 L HA 0.599 4.940 4.340 0.001 0.000 0.266 124 L C 0.170 177.041 176.870 0.002 0.000 1.010 124 L CA -0.611 54.273 54.840 0.074 0.000 0.879 124 L CB 1.361 43.468 42.059 0.080 0.000 1.228 124 L HN 0.383 nan 8.230 nan 0.000 0.439 125 A N 4.564 127.397 122.820 0.022 0.000 2.350 125 A HA 0.929 5.250 4.320 0.001 0.000 0.324 125 A C -2.303 175.303 177.584 0.037 0.000 1.118 125 A CA -1.258 50.779 52.037 -0.001 0.000 0.783 125 A CB 0.812 19.908 19.000 0.161 0.000 1.236 125 A HN 0.464 nan 8.150 nan 0.000 0.457 126 P HA 0.244 nan 4.420 nan 0.000 0.269 126 P C 0.649 178.001 177.300 0.086 0.000 1.215 126 P CA 0.260 63.392 63.100 0.053 0.000 0.780 126 P CB 0.664 32.401 31.700 0.061 0.000 0.898 127 G N 0.703 109.538 108.800 0.059 0.000 2.873 127 G HA2 0.110 4.071 3.960 0.001 0.000 0.170 127 G HA3 0.110 4.071 3.960 0.001 0.000 0.170 127 G C -0.284 174.652 174.900 0.060 0.000 1.608 127 G CA -0.417 44.716 45.100 0.055 0.000 1.084 127 G HN 0.525 nan 8.290 nan 0.000 0.563 128 S N 0.828 116.554 115.700 0.043 0.000 3.158 128 S HA 0.636 5.107 4.470 0.001 0.000 0.215 128 S C 0.262 174.882 174.600 0.034 0.000 1.359 128 S CA -0.219 58.004 58.200 0.039 0.000 0.974 128 S CB 0.229 63.446 63.200 0.029 0.000 1.336 128 S HN 0.826 nan 8.310 nan 0.000 0.488 134 S N -0.146 115.567 115.700 0.021 0.000 2.496 134 S HA 0.217 4.688 4.470 0.001 0.000 0.224 134 S C 0.624 175.239 174.600 0.024 0.000 0.996 134 S CA 0.298 58.511 58.200 0.022 0.000 0.927 134 S CB 0.043 63.251 63.200 0.015 0.000 0.774 134 S HN 0.387 nan 8.310 nan 0.000 0.524 135 M N 1.660 121.272 119.600 0.020 0.000 2.528 135 M HA 0.611 5.091 4.480 0.001 0.000 0.321 135 M C -1.064 175.244 176.300 0.015 0.000 1.153 135 M CA -0.662 54.645 55.300 0.012 0.000 0.951 135 M CB 1.913 34.512 32.600 -0.002 0.000 1.705 135 M HN 0.051 nan 8.290 nan 0.000 0.451 136 V N 1.893 121.808 119.914 0.002 0.000 2.638 136 V HA 0.610 4.731 4.120 0.001 0.000 0.306 136 V C -0.884 175.147 176.094 -0.105 0.000 1.052 136 V CA -0.131 62.161 62.300 -0.014 0.000 0.885 136 V CB 2.389 34.253 31.823 0.068 0.000 0.999 136 V HN 0.949 nan 8.190 nan 0.000 0.424 137 T N 8.073 122.553 114.554 -0.124 0.000 2.771 137 T HA 0.625 4.976 4.350 0.001 0.000 0.281 137 T C -0.700 173.845 174.700 -0.259 0.000 0.982 137 T CA -0.343 61.652 62.100 -0.174 0.000 0.978 137 T CB 0.890 69.702 68.868 -0.093 0.000 0.930 137 T HN 0.420 nan 8.240 nan 0.000 0.447 138 L N 2.098 123.094 121.223 -0.378 0.000 2.286 138 L HA 0.934 5.275 4.340 0.001 0.000 0.265 138 L C 0.732 177.433 176.870 -0.281 0.000 1.012 138 L CA -0.527 54.060 54.840 -0.421 0.000 0.818 138 L CB 1.596 43.257 42.059 -0.663 0.000 1.337 138 L HN 0.834 nan 8.230 nan 0.000 0.438 139 G N -0.681 108.079 108.800 -0.067 0.000 2.721 139 G HA2 0.598 4.559 3.960 0.001 0.000 0.296 139 G HA3 0.598 4.559 3.960 0.001 0.000 0.296 139 G C -2.056 173.089 174.900 0.409 0.000 1.383 139 G CA -0.278 44.931 45.100 0.181 0.000 0.788 139 G HN 0.579 nan 8.290 nan 0.000 0.500 140 c N -0.418 118.413 118.600 0.385 0.000 2.752 140 c HA 0.557 5.128 4.570 0.001 0.000 0.360 140 c C -0.904 173.286 174.090 0.167 0.000 1.081 140 c CA -0.610 55.859 56.329 0.234 0.000 1.272 140 c CB 0.596 43.153 42.510 0.080 0.000 1.754 140 c HN 0.789 nan 8.230 nan 0.000 0.483 141 L N 5.009 126.322 121.223 0.149 0.000 2.272 141 L HA 0.792 5.133 4.340 0.001 0.000 0.289 141 L C -0.674 176.233 176.870 0.062 0.000 1.032 141 L CA 0.128 55.057 54.840 0.149 0.000 0.810 141 L CB 1.285 43.484 42.059 0.233 0.000 1.205 141 L HN 0.500 nan 8.230 nan 0.000 0.422 142 V N 6.275 126.224 119.914 0.058 0.000 2.304 142 V HA 0.486 4.606 4.120 0.001 0.000 0.278 142 V C -0.121 176.069 176.094 0.160 0.000 1.018 142 V CA -0.652 61.648 62.300 0.000 0.000 0.814 142 V CB 0.710 32.488 31.823 -0.075 0.000 1.021 142 V HN 0.844 nan 8.190 nan 0.000 0.440 143 K N 2.441 122.912 120.400 0.119 0.000 2.400 143 K HA 0.815 5.136 4.320 0.001 0.000 0.246 143 K C 0.507 177.206 176.600 0.165 0.000 0.995 143 K CA -0.197 56.204 56.287 0.190 0.000 0.840 143 K CB 2.245 34.845 32.500 0.167 0.000 1.293 143 K HN 0.898 nan 8.250 nan 0.000 0.445 144 G N 1.027 109.894 108.800 0.112 0.000 2.176 144 G HA2 -0.276 3.685 3.960 0.001 0.000 0.252 144 G HA3 -0.276 3.685 3.960 0.001 0.000 0.252 144 G C -0.595 174.368 174.900 0.105 0.000 1.024 144 G CA 0.950 46.092 45.100 0.070 0.000 0.755 144 G HN 0.785 nan 8.290 nan 0.000 0.507 145 Y N -2.043 118.277 120.300 0.034 0.000 2.567 145 Y HA 0.885 5.436 4.550 0.001 0.000 0.333 145 Y C -0.421 175.623 175.900 0.240 0.000 1.106 145 Y CA -3.065 55.020 58.100 -0.025 0.000 1.157 145 Y CB 1.446 39.680 38.460 -0.377 0.000 1.277 145 Y HN 0.505 nan 8.280 nan 0.000 0.490 146 F N 2.749 122.831 119.950 0.220 0.000 2.680 146 F HA 0.523 5.051 4.527 0.001 0.000 0.315 146 F C -3.030 173.037 175.800 0.444 0.000 1.099 146 F CA -1.722 56.468 58.000 0.317 0.000 1.033 146 F CB 2.036 41.113 39.000 0.129 0.000 1.285 146 F HN 0.482 nan 8.300 nan 0.000 0.457 147 P HA 0.269 nan 4.420 nan 0.000 0.332 147 P C -1.009 176.259 177.300 -0.054 0.000 1.298 147 P CA -0.167 62.455 63.100 -0.797 0.000 0.755 147 P CB 1.241 32.416 31.700 -0.875 0.000 1.465 148 E N 0.021 120.078 120.200 -0.238 0.000 2.349 148 E HA 0.342 4.693 4.350 0.001 0.000 0.262 148 E C -1.748 174.814 176.600 -0.064 0.000 1.088 148 E CA -1.119 55.185 56.400 -0.161 0.000 0.899 148 E CB 0.202 29.682 29.700 -0.366 0.000 1.044 148 E HN 0.435 nan 8.360 nan 0.000 0.420 149 P HA 0.418 nan 4.420 nan 0.000 0.310 149 P C -1.113 176.199 177.300 0.020 0.000 1.292 149 P CA -0.621 62.471 63.100 -0.013 0.000 0.861 149 P CB 1.431 33.102 31.700 -0.047 0.000 1.337 150 V N -3.501 116.366 119.914 -0.079 0.000 2.841 150 V HA 0.777 4.898 4.120 0.001 0.000 0.310 150 V C -0.311 175.705 176.094 -0.129 0.000 1.090 150 V CA -0.671 61.530 62.300 -0.165 0.000 0.930 150 V CB 1.077 32.614 31.823 -0.477 0.000 1.014 150 V HN 0.781 nan 8.190 nan 0.000 0.425 151 T N 0.748 115.232 114.554 -0.118 0.000 2.859 151 T HA 0.850 5.200 4.350 0.001 0.000 0.281 151 T C -0.560 174.058 174.700 -0.136 0.000 1.005 151 T CA -0.738 61.301 62.100 -0.101 0.000 1.025 151 T CB 1.635 70.455 68.868 -0.080 0.000 0.977 151 T HN 1.029 nan 8.240 nan 0.000 0.458 152 V N 2.899 122.734 119.914 -0.131 0.000 2.686 152 V HA 0.782 4.903 4.120 0.001 0.000 0.306 152 V C 0.147 176.118 176.094 -0.204 0.000 1.065 152 V CA -0.687 61.490 62.300 -0.204 0.000 0.894 152 V CB 1.927 33.640 31.823 -0.183 0.000 1.004 152 V HN 1.368 nan 8.190 nan 0.000 0.424 153 T N -0.110 114.254 114.554 -0.316 0.000 2.865 153 T HA 0.743 5.094 4.350 0.001 0.000 0.294 153 T C -1.662 172.774 174.700 -0.440 0.000 1.119 153 T CA -0.755 61.212 62.100 -0.222 0.000 1.007 153 T CB 1.986 70.796 68.868 -0.097 0.000 1.225 153 T HN 0.440 nan 8.240 nan 0.000 0.515 154 W N 0.926 122.212 121.300 -0.022 0.000 2.538 154 W HA 0.575 5.236 4.660 0.001 0.000 0.322 154 W C -0.126 176.388 176.519 -0.009 0.000 1.028 154 W CA -0.366 56.969 57.345 -0.017 0.000 1.228 154 W CB 0.928 30.372 29.460 -0.026 0.000 1.356 154 W HN 0.838 nan 8.180 nan 0.000 0.452 155 N N 1.986 120.793 118.700 0.179 0.000 2.738 155 N HA -0.234 4.507 4.740 0.001 0.000 0.249 155 N C 0.193 175.743 175.510 0.067 0.000 1.047 155 N CA 1.544 54.665 53.050 0.119 0.000 0.707 155 N CB -1.689 36.882 38.487 0.140 0.000 0.937 155 N HN 0.516 nan 8.380 nan 0.000 0.545 156 S N -2.739 112.976 115.700 0.025 0.000 3.521 156 S HA -0.147 4.324 4.470 0.001 0.000 0.328 156 S C 1.397 176.006 174.600 0.015 0.000 1.165 156 S CA 1.824 60.027 58.200 0.004 0.000 0.941 156 S CB -1.513 61.691 63.200 0.007 0.000 0.951 156 S HN 1.709 nan 8.310 nan 0.000 0.539 157 G N -0.502 108.319 108.800 0.035 0.000 2.194 157 G HA2 -0.320 3.641 3.960 0.001 0.000 0.236 157 G HA3 -0.320 3.641 3.960 0.001 0.000 0.236 157 G C 0.925 175.855 174.900 0.051 0.000 0.987 157 G CA 0.967 46.090 45.100 0.039 0.000 0.635 157 G HN 1.028 nan 8.290 nan 0.000 0.520 158 S N -0.815 114.920 115.700 0.059 0.000 2.370 158 S HA 0.080 4.551 4.470 0.001 0.000 0.226 158 S C 1.055 175.691 174.600 0.059 0.000 1.033 158 S CA 1.375 59.608 58.200 0.054 0.000 1.011 158 S CB -0.166 63.069 63.200 0.059 0.000 0.852 158 S HN 0.456 nan 8.310 nan 0.000 0.457 159 L N 2.202 123.483 121.223 0.096 0.000 2.259 159 L HA 0.387 4.727 4.340 0.001 0.000 0.288 159 L C 0.963 177.885 176.870 0.086 0.000 1.051 159 L CA 0.094 54.981 54.840 0.079 0.000 0.824 159 L CB 1.285 43.401 42.059 0.096 0.000 1.206 159 L HN 0.292 nan 8.230 nan 0.000 0.429 160 S N -0.665 115.052 115.700 0.028 0.000 2.670 160 S HA 0.159 4.630 4.470 0.001 0.000 0.241 160 S C 0.867 175.442 174.600 -0.040 0.000 1.077 160 S CA -0.021 58.188 58.200 0.015 0.000 0.899 160 S CB 0.206 63.412 63.200 0.010 0.000 0.835 160 S HN 0.440 nan 8.310 nan 0.000 0.481 161 S N 0.976 116.644 115.700 -0.055 0.000 2.565 161 S HA 0.490 4.961 4.470 0.001 0.000 0.276 161 S C 1.187 175.707 174.600 -0.135 0.000 1.326 161 S CA 0.563 58.712 58.200 -0.086 0.000 1.045 161 S CB 0.071 63.235 63.200 -0.061 0.000 0.918 161 S HN 1.697 nan 8.310 nan 0.000 0.505 162 G N 2.312 111.003 108.800 -0.182 0.000 2.198 162 G HA2 -0.185 3.776 3.960 0.001 0.000 0.260 162 G HA3 -0.185 3.776 3.960 0.001 0.000 0.260 162 G C -0.083 174.623 174.900 -0.323 0.000 1.025 162 G CA 0.265 45.225 45.100 -0.233 0.000 0.769 162 G HN 0.963 nan 8.290 nan 0.000 0.507 163 V N 1.221 120.922 119.914 -0.354 0.000 2.547 163 V HA 0.669 4.789 4.120 0.001 0.000 0.299 163 V C -0.161 175.670 176.094 -0.438 0.000 1.040 163 V CA -0.925 61.199 62.300 -0.294 0.000 0.913 163 V CB 1.871 33.646 31.823 -0.080 0.000 0.992 163 V HN 0.373 nan 8.190 nan 0.000 0.449 164 H N 1.955 120.979 119.070 -0.077 0.000 3.092 164 H HA 0.355 4.912 4.556 0.001 0.000 0.308 164 H C -0.653 174.528 175.328 -0.244 0.000 1.047 164 H CA -0.389 55.500 56.048 -0.265 0.000 1.466 164 H CB 1.802 31.345 29.762 -0.365 0.000 1.597 164 H HN 0.531 nan 8.280 nan 0.000 0.512 165 T N 5.127 119.621 114.554 -0.099 0.000 2.753 165 T HA 0.281 4.632 4.350 0.001 0.000 0.297 165 T C 0.353 174.996 174.700 -0.095 0.000 0.981 165 T CA -0.467 61.651 62.100 0.031 0.000 0.956 165 T CB -0.108 68.799 68.868 0.064 0.000 0.936 165 T HN 0.143 nan 8.240 nan 0.000 0.463 166 F N 3.681 123.699 119.950 0.113 0.000 2.418 166 F HA 0.371 4.899 4.527 0.001 0.000 0.341 166 F C -1.665 174.181 175.800 0.076 0.000 1.120 166 F CA -2.499 55.552 58.000 0.085 0.000 1.232 166 F CB -0.192 38.852 39.000 0.074 0.000 1.175 166 F HN 0.326 nan 8.300 nan 0.000 0.569 167 P HA 0.113 nan 4.420 nan 0.000 0.265 167 P C -0.882 176.524 177.300 0.176 0.000 1.193 167 P CA -0.136 63.054 63.100 0.150 0.000 0.765 167 P CB 0.423 32.199 31.700 0.126 0.000 0.823 168 A N 3.163 126.068 122.820 0.141 0.000 2.425 168 A HA 0.363 4.684 4.320 0.001 0.000 0.249 168 A C -0.197 177.520 177.584 0.221 0.000 1.084 168 A CA -0.123 52.022 52.037 0.180 0.000 0.781 168 A CB 0.085 19.145 19.000 0.101 0.000 1.019 168 A HN 0.383 nan 8.150 nan 0.000 0.490 169 V N 4.079 124.136 119.914 0.238 0.000 2.417 169 V HA 0.265 4.386 4.120 0.001 0.000 0.291 169 V C -0.045 176.155 176.094 0.176 0.000 1.024 169 V CA -0.769 61.648 62.300 0.196 0.000 0.861 169 V CB 1.456 33.345 31.823 0.109 0.000 0.985 169 V HN 0.816 nan 8.190 nan 0.000 0.436 170 L N 5.187 126.467 121.223 0.095 0.000 2.290 170 L HA 0.570 4.911 4.340 0.001 0.000 0.284 170 L C -0.414 176.368 176.870 -0.147 0.000 1.078 170 L CA 0.129 54.826 54.840 -0.238 0.000 0.815 170 L CB 1.229 43.076 42.059 -0.353 0.000 1.162 170 L HN 0.954 nan 8.230 nan 0.000 0.435 171 Q N 3.451 123.145 119.800 -0.176 0.000 2.294 171 Q HA 0.341 4.682 4.340 0.001 0.000 0.264 171 Q C -0.376 175.546 176.000 -0.130 0.000 0.992 171 Q CA -0.214 55.524 55.803 -0.110 0.000 0.747 171 Q CB 1.249 29.951 28.738 -0.060 0.000 1.262 171 Q HN 0.662 nan 8.270 nan 0.000 0.452 172 S N 4.632 120.259 115.700 -0.122 0.000 3.697 172 S HA -0.152 4.319 4.470 0.001 0.000 0.388 172 S C -0.327 174.165 174.600 -0.180 0.000 0.941 172 S CA 0.958 59.084 58.200 -0.124 0.000 1.247 172 S CB -1.328 61.819 63.200 -0.089 0.000 0.904 172 S HN 0.919 nan 8.310 nan 0.000 0.518 173 D N -1.422 118.832 120.400 -0.244 0.000 3.077 173 D HA -0.202 4.439 4.640 0.001 0.000 0.217 173 D C -0.150 175.925 176.300 -0.375 0.000 1.162 173 D CA 1.725 55.498 54.000 -0.379 0.000 0.943 173 D CB -0.931 39.637 40.800 -0.387 0.000 1.122 173 D HN 0.687 nan 8.370 nan 0.000 0.413 174 L N -0.204 120.852 121.223 -0.278 0.000 2.408 174 L HA 0.457 4.798 4.340 0.001 0.000 0.268 174 L C -0.210 176.471 176.870 -0.315 0.000 0.986 174 L CA -1.001 53.718 54.840 -0.203 0.000 0.820 174 L CB 1.662 43.656 42.059 -0.109 0.000 1.303 174 L HN -0.185 nan 8.230 nan 0.000 0.411 175 Y N 0.450 120.550 120.300 -0.334 0.000 2.376 175 Y HA 0.520 5.071 4.550 0.001 0.000 0.325 175 Y C 0.339 175.961 175.900 -0.463 0.000 1.199 175 Y CA -0.263 57.515 58.100 -0.537 0.000 1.206 175 Y CB 2.154 39.971 38.460 -1.072 0.000 1.229 175 Y HN 0.379 nan 8.280 nan 0.000 0.480 176 T N 4.442 119.022 114.554 0.044 0.000 2.921 176 T HA 0.551 4.902 4.350 0.001 0.000 0.297 176 T C -1.467 173.378 174.700 0.242 0.000 1.013 176 T CA -0.672 61.528 62.100 0.167 0.000 0.990 176 T CB 1.061 69.994 68.868 0.108 0.000 1.023 176 T HN 0.562 nan 8.240 nan 0.000 0.447 177 L N 2.368 123.773 121.223 0.302 0.000 2.359 177 L HA 0.942 5.283 4.340 0.001 0.000 0.256 177 L C -1.047 175.942 176.870 0.199 0.000 1.026 177 L CA -0.541 54.451 54.840 0.253 0.000 0.828 177 L CB 2.170 44.397 42.059 0.281 0.000 1.406 177 L HN 0.791 nan 8.230 nan 0.000 0.413 178 S N 0.962 116.798 115.700 0.227 0.000 2.564 178 S HA 0.770 5.240 4.470 0.001 0.000 0.274 178 S C -1.050 173.785 174.600 0.393 0.000 1.124 178 S CA -0.634 57.706 58.200 0.234 0.000 0.869 178 S CB 1.757 65.032 63.200 0.126 0.000 1.105 178 S HN 0.758 nan 8.310 nan 0.000 0.472 179 S N 0.854 116.786 115.700 0.387 0.000 2.548 179 S HA 0.796 5.267 4.470 0.001 0.000 0.276 179 S C -0.882 174.035 174.600 0.528 0.000 1.129 179 S CA -0.353 58.142 58.200 0.491 0.000 0.931 179 S CB 1.282 64.746 63.200 0.439 0.000 1.068 179 S HN 1.493 nan 8.310 nan 0.000 0.480 180 S N 2.567 118.512 115.700 0.408 0.000 2.566 180 S HA 0.873 5.344 4.470 0.001 0.000 0.298 180 S C -0.949 173.529 174.600 -0.204 0.000 1.083 180 S CA -0.745 57.534 58.200 0.130 0.000 0.978 180 S CB 1.592 64.914 63.200 0.204 0.000 1.073 180 S HN 1.106 nan 8.310 nan 0.000 0.491 181 V N 1.410 120.980 119.914 -0.574 0.000 2.760 181 V HA 0.732 4.853 4.120 0.001 0.000 0.309 181 V C -1.187 174.624 176.094 -0.472 0.000 1.077 181 V CA -0.162 61.701 62.300 -0.728 0.000 0.910 181 V CB 2.309 33.249 31.823 -1.471 0.000 1.008 181 V HN 1.125 nan 8.190 nan 0.000 0.424 182 T N 6.189 120.553 114.554 -0.316 0.000 2.791 182 T HA 0.641 4.992 4.350 0.001 0.000 0.288 182 T C -0.489 174.111 174.700 -0.167 0.000 0.999 182 T CA -0.266 61.711 62.100 -0.204 0.000 0.952 182 T CB 1.120 69.917 68.868 -0.118 0.000 0.938 182 T HN 1.095 nan 8.240 nan 0.000 0.444 183 V N 1.814 121.645 119.914 -0.139 0.000 2.960 183 V HA 0.798 4.919 4.120 0.001 0.000 0.315 183 V C -3.050 173.037 176.094 -0.011 0.000 1.087 183 V CA -3.488 58.771 62.300 -0.068 0.000 0.982 183 V CB 1.610 33.404 31.823 -0.048 0.000 1.039 183 V HN 0.422 nan 8.190 nan 0.000 0.437 184 P HA 0.186 nan 4.420 nan 0.000 0.265 184 P C 0.886 178.226 177.300 0.067 0.000 1.193 184 P CA 0.397 63.515 63.100 0.030 0.000 0.765 184 P CB 0.752 32.468 31.700 0.026 0.000 0.823 185 S N 1.336 117.076 115.700 0.067 0.000 2.440 185 S HA -0.184 4.287 4.470 0.001 0.000 0.240 185 S C 1.805 176.461 174.600 0.093 0.000 1.014 185 S CA 1.917 60.176 58.200 0.098 0.000 0.980 185 S CB -0.671 62.571 63.200 0.070 0.000 0.775 185 S HN 0.679 nan 8.310 nan 0.000 0.499 186 S N 1.863 117.601 115.700 0.063 0.000 2.348 186 S HA -0.146 4.325 4.470 0.001 0.000 0.219 186 S C 2.265 176.896 174.600 0.053 0.000 1.033 186 S CA 1.444 59.669 58.200 0.042 0.000 0.974 186 S CB -1.519 61.697 63.200 0.027 0.000 0.868 186 S HN 0.692 nan 8.310 nan 0.000 0.459 187 T N -1.691 112.908 114.554 0.075 0.000 2.624 187 T HA -0.217 4.134 4.350 0.001 0.000 0.268 187 T C 0.425 175.212 174.700 0.144 0.000 1.041 187 T CA 1.081 63.237 62.100 0.094 0.000 1.159 187 T CB -0.957 67.970 68.868 0.099 0.000 0.863 187 T HN 0.604 nan 8.240 nan 0.000 0.434 188 W N 3.560 124.857 121.300 -0.005 0.000 2.496 188 W HA 0.499 5.160 4.660 0.002 0.000 0.327 188 W C -2.208 174.313 176.519 0.003 0.000 1.086 188 W CA -2.603 54.743 57.345 0.001 0.000 1.222 188 W CB 1.812 31.268 29.460 -0.006 0.000 1.304 188 W HN -0.017 nan 8.180 nan 0.000 0.547 189 P HA 0.012 nan 4.420 nan 0.000 0.257 189 P C 0.780 177.784 177.300 -0.493 0.000 1.281 189 P CA 0.542 62.852 63.100 -1.317 0.000 0.826 189 P CB 0.589 31.343 31.700 -1.578 0.000 1.237 190 S N 0.472 116.028 115.700 -0.240 0.000 2.359 190 S HA -0.141 4.329 4.470 0.001 0.000 0.222 190 S C 0.976 175.542 174.600 -0.057 0.000 1.038 190 S CA 1.266 59.397 58.200 -0.116 0.000 1.051 190 S CB -0.451 62.715 63.200 -0.056 0.000 0.944 190 S HN 0.406 nan 8.310 nan 0.000 0.433 191 E N 0.753 120.957 120.200 0.005 0.000 2.318 191 E HA 0.308 4.659 4.350 0.001 0.000 0.265 191 E C -0.609 176.063 176.600 0.121 0.000 1.069 191 E CA -0.296 56.140 56.400 0.060 0.000 0.893 191 E CB 0.723 30.472 29.700 0.082 0.000 1.076 191 E HN 0.097 nan 8.360 nan 0.000 0.414 192 T N 1.097 115.727 114.554 0.126 0.000 2.832 192 T HA 0.280 4.631 4.350 0.001 0.000 0.296 192 T C -0.406 174.434 174.700 0.233 0.000 0.968 192 T CA -0.488 61.717 62.100 0.174 0.000 1.107 192 T CB 0.548 69.488 68.868 0.120 0.000 0.916 192 T HN 0.075 nan 8.240 nan 0.000 0.517 193 V N 4.094 124.199 119.914 0.319 0.000 2.443 193 V HA 0.697 4.818 4.120 0.001 0.000 0.293 193 V C 0.139 176.419 176.094 0.310 0.000 1.021 193 V CA -0.819 61.658 62.300 0.295 0.000 0.848 193 V CB 1.726 33.673 31.823 0.206 0.000 0.998 193 V HN 1.150 nan 8.190 nan 0.000 0.424 194 T N 0.948 115.685 114.554 0.305 0.000 2.916 194 T HA 0.559 4.910 4.350 0.001 0.000 0.305 194 T C -0.370 174.341 174.700 0.019 0.000 1.119 194 T CA -0.773 61.441 62.100 0.189 0.000 1.008 194 T CB 1.464 70.388 68.868 0.093 0.000 1.129 194 T HN 0.926 nan 8.240 nan 0.000 0.480 195 c N 2.285 120.691 118.600 -0.324 0.000 2.341 195 c HA 0.800 5.371 4.570 0.001 0.000 0.338 195 c C -0.120 173.698 174.090 -0.454 0.000 1.257 195 c CA -1.024 54.790 56.329 -0.859 0.000 1.883 195 c CB -0.944 40.754 42.510 -1.353 0.000 2.334 195 c HN 0.930 nan 8.230 nan 0.000 0.524 196 N N 1.514 119.962 118.700 -0.420 0.000 2.437 196 N HA 0.577 5.318 4.740 0.001 0.000 0.259 196 N C -0.959 174.395 175.510 -0.259 0.000 0.983 196 N CA -0.401 52.499 53.050 -0.251 0.000 0.937 196 N CB 1.590 39.974 38.487 -0.172 0.000 1.122 196 N HN 0.644 nan 8.380 nan 0.000 0.499 197 V N 1.095 120.882 119.914 -0.212 0.000 2.448 197 V HA 0.827 4.948 4.120 0.001 0.000 0.295 197 V C -0.265 175.743 176.094 -0.143 0.000 1.025 197 V CA -0.833 61.347 62.300 -0.199 0.000 0.859 197 V CB 1.317 33.011 31.823 -0.216 0.000 0.988 197 V HN 0.772 nan 8.190 nan 0.000 0.431 198 A N 3.025 125.768 122.820 -0.129 0.000 2.371 198 A HA 0.713 5.034 4.320 0.001 0.000 0.311 198 A C -0.686 176.868 177.584 -0.050 0.000 1.068 198 A CA -0.484 51.504 52.037 -0.082 0.000 0.744 198 A CB 0.944 19.898 19.000 -0.076 0.000 1.239 198 A HN 0.997 nan 8.150 nan 0.000 0.435 199 H N 4.316 123.300 119.070 -0.143 0.000 2.569 199 H HA 0.269 4.826 4.556 0.001 0.000 0.247 199 H C -2.295 172.987 175.328 -0.077 0.000 1.346 199 H CA -1.841 54.121 56.048 -0.142 0.000 1.502 199 H CB 1.375 31.044 29.762 -0.154 0.000 1.512 199 H HN 0.382 nan 8.280 nan 0.000 0.502 200 P HA -0.233 nan 4.420 nan 0.000 0.218 200 P C 1.517 178.648 177.300 -0.281 0.000 1.154 200 P CA 2.259 65.242 63.100 -0.195 0.000 0.872 200 P CB 0.169 31.785 31.700 -0.140 0.000 0.790 201 A N -0.345 122.177 122.820 -0.497 0.000 1.997 201 A HA -0.215 4.106 4.320 0.001 0.000 0.221 201 A C 1.992 179.407 177.584 -0.282 0.000 1.172 201 A CA 2.477 54.260 52.037 -0.424 0.000 0.645 201 A CB -1.328 17.357 19.000 -0.526 0.000 0.813 201 A HN 0.393 nan 8.150 nan 0.000 0.454 202 S N -2.620 112.895 115.700 -0.309 0.000 2.664 202 S HA 0.371 4.842 4.470 0.001 0.000 0.245 202 S C 0.388 174.979 174.600 -0.015 0.000 1.019 202 S CA 0.631 58.813 58.200 -0.029 0.000 0.996 202 S CB -0.227 63.084 63.200 0.185 0.000 0.878 202 S HN 0.746 nan 8.310 nan 0.000 0.493 203 S N 1.174 116.834 115.700 -0.066 0.000 3.549 203 S HA -0.137 4.333 4.470 0.001 0.000 0.366 203 S C 0.119 174.711 174.600 -0.013 0.000 1.012 203 S CA 1.047 59.224 58.200 -0.039 0.000 1.141 203 S CB -2.179 61.007 63.200 -0.023 0.000 0.910 203 S HN 0.790 nan 8.310 nan 0.000 0.471 204 T N 2.384 116.940 114.554 0.002 0.000 2.795 204 T HA 0.489 4.839 4.350 0.001 0.000 0.282 204 T C 0.055 174.748 174.700 -0.011 0.000 0.980 204 T CA -0.457 61.654 62.100 0.019 0.000 1.012 204 T CB 1.199 70.111 68.868 0.073 0.000 0.936 204 T HN 0.204 nan 8.240 nan 0.000 0.457 205 K N 2.714 123.098 120.400 -0.026 0.000 2.640 205 K HA 0.574 4.894 4.320 0.001 0.000 0.245 205 K C -1.430 175.140 176.600 -0.049 0.000 0.962 205 K CA -0.614 55.647 56.287 -0.044 0.000 0.896 205 K CB 2.041 34.518 32.500 -0.038 0.000 1.147 205 K HN 0.308 nan 8.250 nan 0.000 0.445 206 V N 1.975 121.846 119.914 -0.072 0.000 2.680 206 V HA 0.348 4.469 4.120 0.001 0.000 0.309 206 V C -1.025 175.014 176.094 -0.092 0.000 1.052 206 V CA -0.910 61.345 62.300 -0.075 0.000 0.908 206 V CB 2.199 33.969 31.823 -0.089 0.000 1.001 206 V HN 0.660 nan 8.190 nan 0.000 0.431 207 D N 2.650 123.009 120.400 -0.069 0.000 2.481 207 D HA 0.544 5.184 4.640 0.001 0.000 0.246 207 D C -0.631 175.642 176.300 -0.046 0.000 1.109 207 D CA -0.487 53.471 54.000 -0.070 0.000 0.845 207 D CB 1.709 42.483 40.800 -0.042 0.000 1.160 207 D HN 0.344 nan 8.370 nan 0.000 0.534 208 K N 2.119 122.482 120.400 -0.062 0.000 2.339 208 K HA 0.323 4.644 4.320 0.001 0.000 0.264 208 K C -0.744 175.878 176.600 0.037 0.000 0.986 208 K CA -0.671 55.610 56.287 -0.011 0.000 0.866 208 K CB 0.642 33.128 32.500 -0.022 0.000 1.103 208 K HN 0.129 nan 8.250 nan 0.000 0.441 209 K N 4.288 124.735 120.400 0.078 0.000 2.249 209 K HA 0.278 4.599 4.320 0.001 0.000 0.280 209 K C -0.062 176.647 176.600 0.182 0.000 1.033 209 K CA -0.713 55.654 56.287 0.135 0.000 0.946 209 K CB 0.840 33.414 32.500 0.123 0.000 1.005 209 K HN 0.448 nan 8.250 nan 0.000 0.469 210 I N 4.247 124.975 120.570 0.264 0.000 2.243 210 I HA 0.039 4.210 4.170 0.001 0.000 0.297 210 I C 0.070 176.474 176.117 0.478 0.000 1.161 210 I CA -0.387 61.090 61.300 0.295 0.000 1.298 210 I CB -0.174 37.916 38.000 0.149 0.000 1.475 210 I HN 0.241 nan 8.210 nan 0.000 0.561 211 V N 9.212 129.319 119.914 0.322 0.000 2.479 211 V HA 0.141 4.262 4.120 0.001 0.000 0.281 211 V C -1.097 175.204 176.094 0.346 0.000 1.031 211 V CA -0.977 61.485 62.300 0.271 0.000 1.038 211 V CB 0.169 32.084 31.823 0.153 0.000 0.981 211 V HN 0.592 nan 8.190 nan 0.000 0.478 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.205 63.100 0.174 0.000 0.800 212 P CB 0.000 31.425 31.700 -0.459 0.000 0.726