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 2oma_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKPQPIAAA NWKCNGSESL LVPLIETLNA ATFDHDVQCV VAPTFLHIPM DATA SEQUENCE TKARLTNPKF QIAAQNAITR SGAFTGEVSL QILKDYGISW VVLGHSERRL DATA SEQUENCE YYGETNEIVA EKVAQAXAAG FHVIVCVGET NEEREAGRTA AVVLTQLAAV DATA SEQUENCE AQKLSKEAWS RVVIAYEPVW AIGTGKVATP QQAQEVHELL RRWVRSKLGT DATA SEQUENCE DIAAQLRILY GGSVTAKNAR TLYQMRDING FLVGGASLKP EFVEIIEATK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.585 177.584 0.001 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 S N 1.813 117.517 115.700 0.007 0.000 2.563 3 S HA 0.383 4.859 4.470 0.011 0.000 0.284 3 S C -0.080 174.533 174.600 0.020 0.000 1.331 3 S CA 0.001 58.208 58.200 0.012 0.000 1.047 3 S CB 0.177 63.388 63.200 0.019 0.000 0.859 3 S HN 0.469 nan 8.310 nan 0.000 0.514 4 K N 2.757 123.171 120.400 0.024 0.000 2.298 4 K HA 0.329 4.656 4.320 0.011 0.000 0.280 4 K C -1.757 174.882 176.600 0.066 0.000 1.032 4 K CA -1.465 54.844 56.287 0.037 0.000 0.958 4 K CB 0.084 32.601 32.500 0.029 0.000 0.978 4 K HN 0.582 nan 8.250 nan 0.000 0.472 5 P HA -0.065 nan 4.420 nan 0.000 0.286 5 P C -0.791 176.570 177.300 0.101 0.000 1.293 5 P CA -0.501 62.650 63.100 0.085 0.000 0.770 5 P CB 0.453 32.208 31.700 0.091 0.000 1.206 6 Q N 0.955 120.810 119.800 0.093 0.000 2.263 6 Q HA 0.072 4.419 4.340 0.011 0.000 0.289 6 Q C -1.909 174.140 176.000 0.083 0.000 1.061 6 Q CA -1.203 54.648 55.803 0.080 0.000 0.927 6 Q CB 0.088 28.862 28.738 0.059 0.000 1.154 6 Q HN 0.237 nan 8.270 nan 0.000 0.378 7 P HA 0.223 nan 4.420 nan 0.000 0.274 7 P C -0.670 176.601 177.300 -0.049 0.000 1.256 7 P CA 0.029 63.157 63.100 0.046 0.000 0.795 7 P CB 0.811 32.490 31.700 -0.035 0.000 1.038 8 I N -0.158 120.376 120.570 -0.059 0.000 2.582 8 I HA 0.506 4.683 4.170 0.011 0.000 0.292 8 I C -0.407 175.640 176.117 -0.117 0.000 1.066 8 I CA -1.084 60.147 61.300 -0.114 0.000 1.053 8 I CB 2.255 40.236 38.000 -0.030 0.000 1.241 8 I HN 0.269 nan 8.210 nan 0.000 0.421 9 A N 4.916 127.626 122.820 -0.183 0.000 2.293 9 A HA 0.854 5.181 4.320 0.011 0.000 0.312 9 A C -0.402 177.208 177.584 0.043 0.000 1.309 9 A CA -0.465 51.532 52.037 -0.065 0.000 0.839 9 A CB 0.854 19.680 19.000 -0.290 0.000 1.155 9 A HN 0.773 nan 8.150 nan 0.000 0.501 10 A N 2.112 125.014 122.820 0.136 0.000 2.303 10 A HA 0.771 5.097 4.320 0.011 0.000 0.320 10 A C 0.258 177.866 177.584 0.041 0.000 1.192 10 A CA 0.032 52.090 52.037 0.034 0.000 0.821 10 A CB 0.815 19.806 19.000 -0.015 0.000 1.188 10 A HN 1.934 nan 8.150 nan 0.000 0.492 11 A N 2.804 125.491 122.820 -0.222 0.000 2.260 11 A HA 0.571 4.898 4.320 0.011 0.000 0.308 11 A C -0.108 177.236 177.584 -0.400 0.000 1.254 11 A CA -0.586 51.161 52.037 -0.483 0.000 0.874 11 A CB 0.039 18.497 19.000 -0.904 0.000 1.153 11 A HN 0.770 nan 8.150 nan 0.000 0.527 12 N N 2.908 121.491 118.700 -0.194 0.000 2.546 12 N HA 0.181 4.928 4.740 0.011 0.000 0.238 12 N C 0.095 175.622 175.510 0.028 0.000 0.984 12 N CA -0.731 52.230 53.050 -0.149 0.000 0.935 12 N CB 0.238 38.663 38.487 -0.103 0.000 1.122 12 N HN 0.653 nan 8.380 nan 0.000 0.510 13 W N 3.242 124.457 121.300 -0.143 0.000 2.611 13 W HA 0.111 4.780 4.660 0.016 0.000 0.251 13 W C 1.081 177.539 176.519 -0.101 0.000 1.265 13 W CA -0.263 57.013 57.345 -0.115 0.000 1.295 13 W CB -0.853 28.555 29.460 -0.087 0.000 1.129 13 W HN 0.542 nan 8.180 nan 0.000 0.630 14 K N -1.314 119.116 120.400 0.050 0.000 2.284 14 K HA -0.349 3.978 4.320 0.011 0.000 0.253 14 K C 0.339 176.938 176.600 -0.001 0.000 1.569 14 K CA 1.256 57.523 56.287 -0.033 0.000 0.772 14 K CB -1.395 31.090 32.500 -0.025 0.000 0.801 14 K HN 0.018 nan 8.250 nan 0.000 0.913 15 C N 3.205 122.502 119.300 -0.004 0.000 3.424 15 C HA 0.171 4.637 4.460 0.011 0.000 0.577 15 C C -0.712 174.295 174.990 0.028 0.000 1.086 15 C CA -0.281 58.739 59.018 0.004 0.000 1.153 15 C CB -2.415 25.328 27.740 0.005 0.000 1.411 15 C HN 0.305 nan 8.230 nan 0.000 0.636 16 N N 1.230 119.964 118.700 0.057 0.000 2.277 16 N HA 0.738 5.484 4.740 0.011 0.000 0.286 16 N C -0.377 175.185 175.510 0.087 0.000 1.140 16 N CA 0.063 53.139 53.050 0.043 0.000 0.799 16 N CB 2.203 40.684 38.487 -0.010 0.000 1.596 16 N HN 0.638 nan 8.380 nan 0.000 0.473 17 G N -0.240 108.588 108.800 0.047 0.000 2.361 17 G HA2 0.377 4.343 3.960 0.011 0.000 0.305 17 G HA3 0.377 4.343 3.960 0.011 0.000 0.305 17 G C -1.746 173.140 174.900 -0.024 0.000 1.367 17 G CA -0.336 44.745 45.100 -0.032 0.000 0.951 17 G HN 0.982 nan 8.290 nan 0.000 0.615 18 S N -1.522 114.043 115.700 -0.225 0.000 2.586 18 S HA 0.521 4.998 4.470 0.011 0.000 0.277 18 S C 0.381 174.831 174.600 -0.251 0.000 1.131 18 S CA 0.295 58.420 58.200 -0.125 0.000 0.848 18 S CB 1.527 64.682 63.200 -0.074 0.000 1.091 18 S HN 0.862 nan 8.310 nan 0.000 0.453 19 E N 1.278 121.391 120.200 -0.144 0.000 2.150 19 E HA -0.081 4.276 4.350 0.011 0.000 0.193 19 E C 1.643 178.173 176.600 -0.118 0.000 0.985 19 E CA 1.102 57.424 56.400 -0.131 0.000 0.814 19 E CB -0.240 29.437 29.700 -0.039 0.000 0.752 19 E HN 0.569 nan 8.360 nan 0.000 0.466 20 S N 0.630 116.275 115.700 -0.092 0.000 2.419 20 S HA -0.114 4.362 4.470 0.011 0.000 0.235 20 S C 1.738 176.274 174.600 -0.108 0.000 1.019 20 S CA 0.777 58.928 58.200 -0.081 0.000 0.982 20 S CB -0.007 63.156 63.200 -0.062 0.000 0.789 20 S HN 0.271 nan 8.310 nan 0.000 0.490 21 L N -0.184 120.946 121.223 -0.156 0.000 2.286 21 L HA 0.282 4.629 4.340 0.011 0.000 0.203 21 L C 1.729 178.458 176.870 -0.235 0.000 1.068 21 L CA 0.586 55.313 54.840 -0.188 0.000 0.811 21 L CB -0.077 41.853 42.059 -0.215 0.000 0.989 21 L HN 0.276 nan 8.230 nan 0.000 0.467 22 L N -1.014 120.037 121.223 -0.288 0.000 2.313 22 L HA -0.087 4.260 4.340 0.011 0.000 0.214 22 L C 2.366 179.128 176.870 -0.180 0.000 1.119 22 L CA 0.194 54.836 54.840 -0.329 0.000 0.809 22 L CB -0.327 41.493 42.059 -0.398 0.000 0.933 22 L HN 0.109 nan 8.230 nan 0.000 0.449 23 V N 0.923 120.760 119.914 -0.127 0.000 2.237 23 V HA -0.169 3.958 4.120 0.011 0.000 0.245 23 V C -0.027 176.028 176.094 -0.066 0.000 1.046 23 V CA 2.137 64.394 62.300 -0.073 0.000 1.007 23 V CB -1.707 30.084 31.823 -0.054 0.000 0.638 23 V HN 0.349 nan 8.190 nan 0.000 0.445 24 P HA -0.162 nan 4.420 nan 0.000 0.215 24 P C 1.943 179.207 177.300 -0.059 0.000 1.153 24 P CA 1.327 64.391 63.100 -0.060 0.000 0.853 24 P CB -0.127 31.536 31.700 -0.061 0.000 0.788 25 L N -0.132 121.038 121.223 -0.089 0.000 1.989 25 L HA -0.158 4.189 4.340 0.011 0.000 0.211 25 L C 2.474 179.333 176.870 -0.018 0.000 1.071 25 L CA 1.813 56.609 54.840 -0.074 0.000 0.749 25 L CB -1.438 40.510 42.059 -0.186 0.000 0.890 25 L HN -0.180 nan 8.230 nan 0.000 0.431 26 I N -0.578 119.980 120.570 -0.020 0.000 2.264 26 I HA -0.303 3.873 4.170 0.011 0.000 0.248 26 I C 2.439 178.536 176.117 -0.034 0.000 1.111 26 I CA 1.394 62.699 61.300 0.008 0.000 1.382 26 I CB -0.384 37.635 38.000 0.031 0.000 1.060 26 I HN 0.404 nan 8.210 nan 0.000 0.418 27 E N 0.271 120.450 120.200 -0.035 0.000 2.058 27 E HA -0.210 4.147 4.350 0.011 0.000 0.194 27 E C 2.153 178.727 176.600 -0.043 0.000 0.997 27 E CA 2.030 58.407 56.400 -0.039 0.000 0.801 27 E CB -0.148 29.532 29.700 -0.034 0.000 0.746 27 E HN 0.470 nan 8.360 nan 0.000 0.450 28 T N 1.834 116.371 114.554 -0.028 0.000 2.635 28 T HA -0.175 4.181 4.350 0.011 0.000 0.267 28 T C 1.768 176.454 174.700 -0.024 0.000 1.040 28 T CA 0.904 62.995 62.100 -0.015 0.000 1.156 28 T CB -0.205 68.673 68.868 0.016 0.000 0.863 28 T HN 0.018 nan 8.240 nan 0.000 0.430 29 L N 1.834 123.042 121.223 -0.025 0.000 2.042 29 L HA -0.089 4.257 4.340 0.011 0.000 0.210 29 L C 2.279 179.016 176.870 -0.221 0.000 1.076 29 L CA 1.686 56.458 54.840 -0.113 0.000 0.749 29 L CB -1.683 40.247 42.059 -0.214 0.000 0.893 29 L HN 0.276 nan 8.230 nan 0.000 0.432 30 N N 0.109 118.705 118.700 -0.174 0.000 2.149 30 N HA -0.133 4.614 4.740 0.011 0.000 0.188 30 N C 1.787 177.234 175.510 -0.105 0.000 1.019 30 N CA 1.532 54.497 53.050 -0.141 0.000 0.857 30 N CB -0.144 38.288 38.487 -0.093 0.000 0.997 30 N HN 0.353 nan 8.380 nan 0.000 0.426 31 A N 0.231 122.995 122.820 -0.093 0.000 2.072 31 A HA 0.388 4.715 4.320 0.011 0.000 0.216 31 A C 1.066 178.569 177.584 -0.136 0.000 1.156 31 A CA 0.382 52.365 52.037 -0.091 0.000 0.701 31 A CB -0.375 18.584 19.000 -0.068 0.000 0.816 31 A HN 0.264 nan 8.150 nan 0.000 0.458 32 A N 0.145 122.868 122.820 -0.162 0.000 2.524 32 A HA 0.474 4.800 4.320 0.011 0.000 0.250 32 A C 0.248 177.526 177.584 -0.510 0.000 1.078 32 A CA 0.563 52.401 52.037 -0.331 0.000 0.761 32 A CB -0.219 18.645 19.000 -0.226 0.000 1.012 32 A HN 0.196 nan 8.150 nan 0.000 0.500 33 T N 2.540 116.689 114.554 -0.675 0.000 2.841 33 T HA 0.656 5.013 4.350 0.011 0.000 0.283 33 T C -1.068 173.182 174.700 -0.749 0.000 1.000 33 T CA 0.016 61.804 62.100 -0.520 0.000 0.977 33 T CB 0.288 69.015 68.868 -0.236 0.000 0.979 33 T HN 0.377 nan 8.240 nan 0.000 0.446 34 F N 1.098 121.052 119.950 0.007 0.000 2.563 34 F HA 0.414 4.953 4.527 0.021 0.000 0.316 34 F C 1.003 176.807 175.800 0.007 0.000 1.076 34 F CA -1.106 56.893 58.000 -0.001 0.000 0.921 34 F CB 1.480 40.429 39.000 -0.086 0.000 1.209 34 F HN 0.439 nan 8.300 nan 0.000 0.462 35 D N -0.006 120.549 120.400 0.258 0.000 2.328 35 D HA -0.003 4.643 4.640 0.011 0.000 0.221 35 D C 0.101 176.532 176.300 0.219 0.000 1.072 35 D CA 0.655 54.764 54.000 0.181 0.000 0.850 35 D CB -0.051 40.834 40.800 0.141 0.000 0.922 35 D HN 0.534 nan 8.370 nan 0.000 0.516 36 H N -1.434 117.687 119.070 0.084 0.000 2.946 36 H HA 0.339 4.899 4.556 0.007 0.000 0.365 36 H C -1.159 174.174 175.328 0.008 0.000 1.197 36 H CA -0.793 55.272 56.048 0.030 0.000 1.131 36 H CB 1.032 30.793 29.762 -0.002 0.000 1.849 36 H HN -0.322 nan 8.280 nan 0.000 0.555 37 D N 1.300 121.662 120.400 -0.064 0.000 2.342 37 D HA 0.286 4.932 4.640 0.011 0.000 0.260 37 D C -0.820 175.353 176.300 -0.212 0.000 1.278 37 D CA 0.160 54.094 54.000 -0.109 0.000 0.910 37 D CB 0.011 40.810 40.800 -0.001 0.000 1.079 37 D HN 0.434 nan 8.370 nan 0.000 0.496 38 V N 3.941 123.645 119.914 -0.351 0.000 2.808 38 V HA 0.376 4.503 4.120 0.011 0.000 0.308 38 V C -1.333 174.565 176.094 -0.327 0.000 1.099 38 V CA -0.839 61.238 62.300 -0.372 0.000 0.920 38 V CB 2.069 33.529 31.823 -0.605 0.000 1.014 38 V HN 0.500 nan 8.190 nan 0.000 0.425 39 Q N 5.345 124.980 119.800 -0.275 0.000 2.349 39 Q HA 0.474 4.821 4.340 0.011 0.000 0.254 39 Q C -0.812 174.898 176.000 -0.483 0.000 0.980 39 Q CA -0.021 55.586 55.803 -0.327 0.000 0.924 39 Q CB 0.594 29.195 28.738 -0.229 0.000 1.209 39 Q HN 0.899 nan 8.270 nan 0.000 0.445 40 C N 3.387 122.293 119.300 -0.656 0.000 2.365 40 C HA 0.822 5.289 4.460 0.011 0.000 0.351 40 C C -0.386 174.145 174.990 -0.765 0.000 1.240 40 C CA -0.867 57.622 59.018 -0.881 0.000 2.062 40 C CB 0.561 27.225 27.740 -1.793 0.000 2.387 40 C HN 0.659 nan 8.230 nan 0.000 0.537 41 V N 3.108 122.683 119.914 -0.565 0.000 2.686 41 V HA 0.631 4.758 4.120 0.011 0.000 0.306 41 V C -0.381 175.538 176.094 -0.291 0.000 1.065 41 V CA -0.462 61.546 62.300 -0.486 0.000 0.894 41 V CB 1.718 33.187 31.823 -0.591 0.000 1.004 41 V HN 0.803 nan 8.190 nan 0.000 0.424 42 V N 1.352 121.103 119.914 -0.272 0.000 2.495 42 V HA 0.983 5.110 4.120 0.011 0.000 0.298 42 V C 0.138 175.872 176.094 -0.599 0.000 1.031 42 V CA -0.664 61.322 62.300 -0.524 0.000 0.871 42 V CB 1.614 33.095 31.823 -0.571 0.000 0.988 42 V HN 1.141 nan 8.190 nan 0.000 0.432 43 A N 6.158 128.524 122.820 -0.757 0.000 2.644 43 A HA 0.861 5.188 4.320 0.011 0.000 0.343 43 A C -2.517 174.755 177.584 -0.520 0.000 1.324 43 A CA -1.683 50.063 52.037 -0.486 0.000 0.846 43 A CB 0.163 18.980 19.000 -0.305 0.000 1.128 43 A HN 0.738 nan 8.150 nan 0.000 0.484 44 P HA 0.237 nan 4.420 nan 0.000 0.275 44 P C 0.722 178.018 177.300 -0.006 0.000 1.266 44 P CA -0.076 63.068 63.100 0.072 0.000 0.793 44 P CB 0.345 32.191 31.700 0.244 0.000 1.074 45 T N -2.186 112.417 114.554 0.082 0.000 2.903 45 T HA 0.068 4.425 4.350 0.011 0.000 0.314 45 T C 0.946 175.538 174.700 -0.180 0.000 1.078 45 T CA 0.031 62.023 62.100 -0.180 0.000 1.114 45 T CB -0.399 68.350 68.868 -0.197 0.000 0.987 45 T HN 0.084 nan 8.240 nan 0.000 0.548 46 F N 0.807 120.711 119.950 -0.077 0.000 2.115 46 F HA -0.029 4.505 4.527 0.013 0.000 0.300 46 F C 2.180 177.907 175.800 -0.122 0.000 1.092 46 F CA 1.020 58.962 58.000 -0.095 0.000 1.245 46 F CB -1.096 37.841 39.000 -0.105 0.000 0.995 46 F HN 0.449 nan 8.300 nan 0.000 0.481 47 L N -0.580 120.635 121.223 -0.013 0.000 2.141 47 L HA -0.163 4.184 4.340 0.011 0.000 0.209 47 L C 1.916 178.750 176.870 -0.060 0.000 1.094 47 L CA 2.003 56.777 54.840 -0.111 0.000 0.763 47 L CB -0.769 41.139 42.059 -0.251 0.000 0.908 47 L HN 0.248 nan 8.230 nan 0.000 0.437 48 H N -2.004 117.107 119.070 0.069 0.000 2.575 48 H HA 0.178 4.740 4.556 0.010 0.000 0.267 48 H C 2.097 177.494 175.328 0.114 0.000 0.966 48 H CA 0.191 56.296 56.048 0.095 0.000 1.165 48 H CB 0.356 30.197 29.762 0.132 0.000 1.433 48 H HN 0.297 nan 8.280 nan 0.000 0.544 49 I N 1.323 121.997 120.570 0.174 0.000 2.226 49 I HA -0.148 4.029 4.170 0.011 0.000 0.245 49 I C -0.718 175.511 176.117 0.187 0.000 1.100 49 I CA 0.823 62.210 61.300 0.145 0.000 1.374 49 I CB -0.717 37.340 38.000 0.094 0.000 1.057 49 I HN 0.209 nan 8.210 nan 0.000 0.413 50 P HA -0.206 nan 4.420 nan 0.000 0.216 50 P C 1.870 179.306 177.300 0.227 0.000 1.153 50 P CA 1.284 64.552 63.100 0.280 0.000 0.848 50 P CB -0.141 31.671 31.700 0.186 0.000 0.787 51 M N -0.500 119.208 119.600 0.179 0.000 2.108 51 M HA -0.129 4.358 4.480 0.011 0.000 0.261 51 M C 1.428 177.811 176.300 0.138 0.000 1.066 51 M CA 2.212 57.596 55.300 0.141 0.000 1.107 51 M CB -1.494 31.177 32.600 0.118 0.000 1.356 51 M HN -0.078 nan 8.290 nan 0.000 0.406 52 T N 0.433 115.092 114.554 0.175 0.000 2.777 52 T HA -0.159 4.197 4.350 0.011 0.000 0.266 52 T C 1.834 176.615 174.700 0.135 0.000 1.040 52 T CA 1.681 63.884 62.100 0.171 0.000 1.141 52 T CB -0.221 68.775 68.868 0.213 0.000 0.868 52 T HN 0.450 nan 8.240 nan 0.000 0.444 53 K N 1.055 121.554 120.400 0.164 0.000 2.097 53 K HA -0.017 4.309 4.320 0.011 0.000 0.206 53 K C 2.450 179.105 176.600 0.091 0.000 1.049 53 K CA 1.138 57.508 56.287 0.140 0.000 0.933 53 K CB -0.262 32.362 32.500 0.206 0.000 0.717 53 K HN 0.296 nan 8.250 nan 0.000 0.442 54 A N 1.138 124.018 122.820 0.100 0.000 1.930 54 A HA -0.102 4.225 4.320 0.011 0.000 0.217 54 A C 1.919 179.530 177.584 0.046 0.000 1.175 54 A CA 1.191 53.267 52.037 0.066 0.000 0.627 54 A CB -0.184 18.861 19.000 0.075 0.000 0.815 54 A HN 0.307 nan 8.150 nan 0.000 0.443 55 R N -2.014 118.517 120.500 0.052 0.000 2.225 55 R HA 0.255 4.601 4.340 0.011 0.000 0.194 55 R C -0.238 176.070 176.300 0.014 0.000 0.957 55 R CA -0.336 55.782 56.100 0.030 0.000 1.042 55 R CB -0.096 30.223 30.300 0.031 0.000 1.004 55 R HN 0.386 nan 8.270 nan 0.000 0.509 56 L N 2.032 123.268 121.223 0.021 0.000 2.360 56 L HA 0.073 4.420 4.340 0.011 0.000 0.276 56 L C 0.792 177.652 176.870 -0.017 0.000 1.121 56 L CA 0.921 55.752 54.840 -0.015 0.000 0.845 56 L CB 1.369 43.428 42.059 -0.000 0.000 1.143 56 L HN 0.143 nan 8.230 nan 0.000 0.452 57 T N -0.325 114.203 114.554 -0.045 0.000 2.986 57 T HA 0.166 4.523 4.350 0.011 0.000 0.264 57 T C 0.736 175.423 174.700 -0.021 0.000 0.964 57 T CA -0.384 61.702 62.100 -0.022 0.000 0.895 57 T CB -0.355 68.500 68.868 -0.021 0.000 1.163 57 T HN 0.470 nan 8.240 nan 0.000 0.517 58 N N 4.179 122.836 118.700 -0.072 0.000 2.414 58 N HA 0.072 4.818 4.740 0.011 0.000 0.268 58 N C -1.511 174.060 175.510 0.103 0.000 1.286 58 N CA -1.211 51.822 53.050 -0.028 0.000 0.896 58 N CB 1.434 39.794 38.487 -0.212 0.000 1.093 58 N HN 0.182 nan 8.380 nan 0.000 0.480 59 P HA 0.009 nan 4.420 nan 0.000 0.245 59 P C 0.278 177.657 177.300 0.132 0.000 1.212 59 P CA 0.652 63.815 63.100 0.105 0.000 0.774 59 P CB 0.347 32.085 31.700 0.064 0.000 0.999 60 K N -0.943 119.594 120.400 0.228 0.000 2.444 60 K HA 0.118 4.445 4.320 0.011 0.000 0.193 60 K C 0.087 176.694 176.600 0.013 0.000 1.024 60 K CA 0.280 56.641 56.287 0.124 0.000 1.077 60 K CB -0.026 32.551 32.500 0.129 0.000 0.833 60 K HN 0.166 nan 8.250 nan 0.000 0.517 61 F N 1.040 120.953 119.950 -0.061 0.000 2.450 61 F HA 0.294 4.833 4.527 0.021 0.000 0.332 61 F C 0.484 176.194 175.800 -0.149 0.000 1.093 61 F CA -0.691 57.247 58.000 -0.104 0.000 1.003 61 F CB 1.444 40.428 39.000 -0.027 0.000 1.151 61 F HN -0.238 nan 8.300 nan 0.000 0.474 62 Q N 2.759 122.471 119.800 -0.148 0.000 2.387 62 Q HA 0.555 4.901 4.340 0.011 0.000 0.273 62 Q C -0.899 174.994 176.000 -0.178 0.000 1.089 62 Q CA -0.788 54.887 55.803 -0.214 0.000 0.824 62 Q CB 3.339 31.732 28.738 -0.575 0.000 1.367 62 Q HN 0.592 nan 8.270 nan 0.000 0.443 63 I N 1.213 121.755 120.570 -0.047 0.000 2.359 63 I HA 0.520 4.697 4.170 0.011 0.000 0.294 63 I C -0.094 176.074 176.117 0.085 0.000 0.987 63 I CA -0.542 60.753 61.300 -0.009 0.000 1.225 63 I CB 1.578 39.614 38.000 0.061 0.000 1.366 63 I HN 0.490 nan 8.210 nan 0.000 0.466 64 A N 4.900 127.739 122.820 0.031 0.000 2.354 64 A HA 0.915 5.242 4.320 0.011 0.000 0.321 64 A C -0.421 177.203 177.584 0.066 0.000 1.125 64 A CA -0.588 51.537 52.037 0.147 0.000 0.799 64 A CB 1.484 20.563 19.000 0.132 0.000 1.293 64 A HN 0.765 nan 8.150 nan 0.000 0.452 65 A N -0.135 122.758 122.820 0.120 0.000 2.282 65 A HA 0.547 4.874 4.320 0.011 0.000 0.319 65 A C 0.474 178.013 177.584 -0.075 0.000 1.121 65 A CA -0.437 51.617 52.037 0.029 0.000 0.836 65 A CB 0.471 19.597 19.000 0.211 0.000 1.146 65 A HN 0.865 nan 8.150 nan 0.000 0.494 66 Q N -0.314 119.335 119.800 -0.250 0.000 2.432 66 Q HA 0.046 4.393 4.340 0.011 0.000 0.205 66 Q C -0.063 175.853 176.000 -0.140 0.000 0.945 66 Q CA 0.745 56.411 55.803 -0.229 0.000 0.924 66 Q CB 0.114 28.657 28.738 -0.324 0.000 1.016 66 Q HN 0.722 nan 8.270 nan 0.000 0.503 67 N N -1.354 117.307 118.700 -0.065 0.000 3.355 67 N HA 0.528 5.275 4.740 0.011 0.000 0.238 67 N C -2.223 173.393 175.510 0.176 0.000 1.466 67 N CA -0.021 53.059 53.050 0.049 0.000 0.882 67 N CB 1.058 39.577 38.487 0.053 0.000 1.406 67 N HN -0.027 nan 8.380 nan 0.000 0.500 68 A N 0.184 123.032 122.820 0.047 0.000 2.597 68 A HA 0.659 4.985 4.320 0.011 0.000 0.292 68 A C -1.317 176.195 177.584 -0.119 0.000 1.057 68 A CA -0.592 51.423 52.037 -0.038 0.000 0.674 68 A CB 0.346 19.266 19.000 -0.134 0.000 1.278 68 A HN 0.818 nan 8.150 nan 0.000 0.416 69 I N -0.837 119.618 120.570 -0.191 0.000 2.793 69 I HA 0.832 5.009 4.170 0.011 0.000 0.313 69 I C 0.645 176.621 176.117 -0.235 0.000 0.998 69 I CA -0.347 60.806 61.300 -0.245 0.000 1.140 69 I CB 1.814 39.591 38.000 -0.371 0.000 1.327 69 I HN 0.786 nan 8.210 nan 0.000 0.491 70 T N 0.503 114.931 114.554 -0.210 0.000 2.770 70 T HA 0.348 4.705 4.350 0.011 0.000 0.281 70 T C 0.940 175.557 174.700 -0.138 0.000 0.981 70 T CA -0.389 61.628 62.100 -0.138 0.000 0.955 70 T CB 0.763 69.573 68.868 -0.096 0.000 1.060 70 T HN 0.702 nan 8.240 nan 0.000 0.531 71 R N 0.205 120.712 120.500 0.011 0.000 2.293 71 R HA -0.004 4.343 4.340 0.011 0.000 0.219 71 R C 1.788 178.190 176.300 0.171 0.000 1.091 71 R CA 1.186 57.398 56.100 0.185 0.000 1.004 71 R CB -0.218 30.175 30.300 0.155 0.000 0.865 71 R HN 0.780 nan 8.270 nan 0.000 0.469 72 S N -1.427 114.280 115.700 0.011 0.000 2.602 72 S HA 0.265 4.741 4.470 0.011 0.000 0.240 72 S C 0.551 175.123 174.600 -0.047 0.000 0.992 72 S CA -0.533 57.682 58.200 0.025 0.000 0.971 72 S CB 1.243 64.454 63.200 0.018 0.000 0.855 72 S HN 0.242 nan 8.310 nan 0.000 0.481 73 G N 0.821 109.501 108.800 -0.201 0.000 2.488 73 G HA2 0.643 4.609 3.960 0.011 0.000 0.318 73 G HA3 0.643 4.609 3.960 0.011 0.000 0.318 73 G C -0.247 174.512 174.900 -0.235 0.000 1.188 73 G CA -0.753 44.200 45.100 -0.244 0.000 0.944 73 G HN 0.558 nan 8.290 nan 0.000 0.495 74 A N -0.138 122.607 122.820 -0.125 0.000 2.451 74 A HA 0.495 4.821 4.320 0.011 0.000 0.266 74 A C 0.457 177.992 177.584 -0.080 0.000 1.119 74 A CA -0.330 51.700 52.037 -0.011 0.000 0.786 74 A CB -0.098 18.905 19.000 0.004 0.000 1.061 74 A HN 0.541 nan 8.150 nan 0.000 0.503 75 F N 1.427 121.352 119.950 -0.042 0.000 2.456 75 F HA -0.006 4.529 4.527 0.014 0.000 0.298 75 F C 1.629 177.389 175.800 -0.066 0.000 1.104 75 F CA 0.886 58.850 58.000 -0.059 0.000 1.435 75 F CB -0.306 38.660 39.000 -0.057 0.000 1.078 75 F HN 0.406 nan 8.300 nan 0.000 0.546 76 T N 0.387 115.001 114.554 0.099 0.000 2.799 76 T HA 0.378 4.735 4.350 0.011 0.000 0.296 76 T C 1.208 175.906 174.700 -0.004 0.000 0.947 76 T CA 0.762 62.887 62.100 0.042 0.000 1.141 76 T CB 0.432 69.318 68.868 0.030 0.000 0.891 76 T HN 0.543 nan 8.240 nan 0.000 0.533 77 G N 3.054 111.840 108.800 -0.022 0.000 2.199 77 G HA2 -0.186 3.780 3.960 0.011 0.000 0.254 77 G HA3 -0.186 3.780 3.960 0.011 0.000 0.254 77 G C 0.019 174.864 174.900 -0.092 0.000 0.982 77 G CA -0.219 44.852 45.100 -0.048 0.000 0.632 77 G HN 0.608 nan 8.290 nan 0.000 0.529 78 E N -0.636 119.495 120.200 -0.115 0.000 2.249 78 E HA 0.723 5.080 4.350 0.011 0.000 0.263 78 E C -0.496 175.928 176.600 -0.294 0.000 0.950 78 E CA -0.742 55.538 56.400 -0.201 0.000 0.827 78 E CB 2.410 31.985 29.700 -0.208 0.000 1.220 78 E HN 0.249 nan 8.360 nan 0.000 0.411 79 V N 1.452 121.088 119.914 -0.463 0.000 2.531 79 V HA 0.234 4.361 4.120 0.011 0.000 0.301 79 V C 0.097 176.004 176.094 -0.311 0.000 1.034 79 V CA -0.719 61.270 62.300 -0.519 0.000 0.865 79 V CB 1.752 32.879 31.823 -1.161 0.000 0.995 79 V HN 0.765 nan 8.190 nan 0.000 0.424 80 S N 4.838 120.456 115.700 -0.136 0.000 2.632 80 S HA 0.502 4.978 4.470 0.011 0.000 0.271 80 S C 1.084 175.674 174.600 -0.017 0.000 1.260 80 S CA -0.643 57.513 58.200 -0.072 0.000 1.010 80 S CB 1.026 64.292 63.200 0.110 0.000 0.965 80 S HN 0.521 nan 8.310 nan 0.000 0.534 81 L N 0.590 121.790 121.223 -0.038 0.000 2.079 81 L HA -0.159 4.188 4.340 0.011 0.000 0.210 81 L C 2.837 179.847 176.870 0.234 0.000 1.081 81 L CA 1.208 56.045 54.840 -0.004 0.000 0.752 81 L CB -0.524 41.463 42.059 -0.120 0.000 0.896 81 L HN 0.681 nan 8.230 nan 0.000 0.433 82 Q N -0.291 119.612 119.800 0.171 0.000 2.083 82 Q HA -0.074 4.272 4.340 0.011 0.000 0.198 82 Q C 2.351 178.449 176.000 0.163 0.000 0.969 82 Q CA 1.389 57.296 55.803 0.174 0.000 0.838 82 Q CB -0.122 28.696 28.738 0.134 0.000 0.900 82 Q HN 0.543 nan 8.270 nan 0.000 0.436 83 I N 0.542 121.197 120.570 0.142 0.000 2.179 83 I HA -0.295 3.882 4.170 0.011 0.000 0.242 83 I C 2.215 178.434 176.117 0.170 0.000 1.088 83 I CA 0.873 62.245 61.300 0.120 0.000 1.357 83 I CB -0.248 37.790 38.000 0.063 0.000 1.051 83 I HN 0.125 nan 8.210 nan 0.000 0.409 84 L N 0.566 121.912 121.223 0.206 0.000 2.012 84 L HA -0.280 4.067 4.340 0.011 0.000 0.210 84 L C 2.613 179.675 176.870 0.320 0.000 1.073 84 L CA 1.659 56.684 54.840 0.309 0.000 0.748 84 L CB -0.646 41.654 42.059 0.402 0.000 0.891 84 L HN 0.213 nan 8.230 nan 0.000 0.431 85 K N -0.027 120.551 120.400 0.297 0.000 2.032 85 K HA -0.270 4.057 4.320 0.011 0.000 0.209 85 K C 1.973 178.618 176.600 0.076 0.000 1.048 85 K CA 1.953 58.285 56.287 0.076 0.000 0.927 85 K CB -0.245 32.289 32.500 0.057 0.000 0.712 85 K HN 0.297 nan 8.250 nan 0.000 0.441 86 D N -0.540 119.932 120.400 0.121 0.000 2.218 86 D HA -0.194 4.453 4.640 0.011 0.000 0.204 86 D C 1.498 177.865 176.300 0.111 0.000 0.976 86 D CA 0.853 54.910 54.000 0.096 0.000 0.853 86 D CB 0.031 40.889 40.800 0.097 0.000 0.939 86 D HN 0.361 nan 8.370 nan 0.000 0.481 87 Y N 0.100 120.433 120.300 0.054 0.000 2.571 87 Y HA 0.028 4.584 4.550 0.010 0.000 0.294 87 Y C 1.621 177.550 175.900 0.048 0.000 1.141 87 Y CA 1.277 59.411 58.100 0.058 0.000 1.308 87 Y CB 0.200 38.709 38.460 0.083 0.000 1.002 87 Y HN 0.169 nan 8.280 nan 0.000 0.551 88 G N 0.037 108.870 108.800 0.056 0.000 2.141 88 G HA2 -0.230 3.737 3.960 0.011 0.000 0.231 88 G HA3 -0.230 3.737 3.960 0.011 0.000 0.231 88 G C -0.123 174.808 174.900 0.052 0.000 0.984 88 G CA 0.046 45.146 45.100 -0.000 0.000 0.660 88 G HN 0.135 nan 8.290 nan 0.000 0.525 89 I N 2.110 122.763 120.570 0.138 0.000 2.416 89 I HA 0.407 4.584 4.170 0.011 0.000 0.288 89 I C 1.270 177.395 176.117 0.013 0.000 1.051 89 I CA 0.721 62.133 61.300 0.187 0.000 1.375 89 I CB 1.119 39.316 38.000 0.330 0.000 1.407 89 I HN 0.405 nan 8.210 nan 0.000 0.516 90 S N 3.460 119.189 115.700 0.048 0.000 2.937 90 S HA 0.261 4.737 4.470 0.011 0.000 0.252 90 S C -0.709 173.973 174.600 0.136 0.000 1.022 90 S CA -0.605 57.435 58.200 -0.267 0.000 1.079 90 S CB -0.030 63.053 63.200 -0.196 0.000 1.035 90 S HN 0.540 nan 8.310 nan 0.000 0.594 91 W N 0.497 121.974 121.300 0.295 0.000 2.844 91 W HA 0.762 5.411 4.660 -0.019 0.000 0.340 91 W C -0.880 175.838 176.519 0.332 0.000 1.093 91 W CA -0.805 56.727 57.345 0.313 0.000 1.212 91 W CB 2.020 31.553 29.460 0.122 0.000 1.422 91 W HN 0.017 nan 8.180 nan 0.000 0.515 92 V N 3.607 123.755 119.914 0.389 0.000 2.891 92 V HA 0.580 4.707 4.120 0.011 0.000 0.304 92 V C -1.616 174.531 176.094 0.089 0.000 1.171 92 V CA -0.906 61.475 62.300 0.135 0.000 0.943 92 V CB 2.065 33.779 31.823 -0.181 0.000 1.037 92 V HN 0.254 nan 8.190 nan 0.000 0.427 93 V N 7.665 127.611 119.914 0.054 0.000 2.407 93 V HA 0.577 4.703 4.120 0.011 0.000 0.278 93 V C -0.157 175.939 176.094 0.003 0.000 1.037 93 V CA -0.304 62.021 62.300 0.043 0.000 0.900 93 V CB 1.314 33.155 31.823 0.030 0.000 0.983 93 V HN 0.688 nan 8.190 nan 0.000 0.459 94 L N 3.439 124.662 121.223 -0.001 0.000 2.422 94 L HA 0.747 5.093 4.340 0.011 0.000 0.264 94 L C 0.790 177.654 176.870 -0.009 0.000 0.984 94 L CA -0.408 54.418 54.840 -0.023 0.000 0.819 94 L CB 2.097 44.114 42.059 -0.071 0.000 1.330 94 L HN 0.833 nan 8.230 nan 0.000 0.410 95 G N 0.399 109.200 108.800 0.001 0.000 2.149 95 G HA2 -0.243 3.724 3.960 0.011 0.000 0.235 95 G HA3 -0.243 3.724 3.960 0.011 0.000 0.235 95 G C 0.204 175.102 174.900 -0.004 0.000 1.018 95 G CA -0.111 44.982 45.100 -0.012 0.000 0.728 95 G HN 0.791 nan 8.290 nan 0.000 0.508 96 H N 0.688 119.729 119.070 -0.048 0.000 2.972 96 H HA 0.227 4.791 4.556 0.013 0.000 0.343 96 H C 1.814 177.093 175.328 -0.081 0.000 1.054 96 H CA 1.075 57.086 56.048 -0.061 0.000 1.412 96 H CB 1.054 30.788 29.762 -0.046 0.000 1.385 96 H HN 0.233 nan 8.280 nan 0.000 0.600 97 S N 3.294 118.685 115.700 -0.516 0.000 2.390 97 S HA -0.279 4.198 4.470 0.011 0.000 0.234 97 S C 1.768 176.244 174.600 -0.206 0.000 1.063 97 S CA 2.216 60.206 58.200 -0.349 0.000 1.108 97 S CB -0.093 62.833 63.200 -0.457 0.000 0.975 97 S HN 0.804 nan 8.310 nan 0.000 0.442 98 E N -0.030 120.179 120.200 0.016 0.000 2.160 98 E HA -0.133 4.224 4.350 0.011 0.000 0.195 98 E C 2.537 179.089 176.600 -0.080 0.000 0.991 98 E CA 1.162 57.482 56.400 -0.133 0.000 0.810 98 E CB -0.041 29.780 29.700 0.202 0.000 0.742 98 E HN 0.512 nan 8.360 nan 0.000 0.466 99 R N 0.083 120.669 120.500 0.144 0.000 2.075 99 R HA 0.058 4.404 4.340 0.011 0.000 0.226 99 R C 2.321 178.664 176.300 0.071 0.000 1.114 99 R CA 0.610 56.851 56.100 0.234 0.000 0.972 99 R CB -0.202 30.227 30.300 0.215 0.000 0.869 99 R HN 0.073 nan 8.270 nan 0.000 0.437 100 R N 0.493 120.983 120.500 -0.017 0.000 2.105 100 R HA -0.132 4.214 4.340 0.011 0.000 0.239 100 R C 1.987 178.222 176.300 -0.108 0.000 1.135 100 R CA 1.254 57.319 56.100 -0.059 0.000 0.967 100 R CB -0.265 29.985 30.300 -0.083 0.000 0.861 100 R HN 0.074 nan 8.270 nan 0.000 0.442 101 L N -1.614 119.475 121.223 -0.223 0.000 2.145 101 L HA -0.038 4.309 4.340 0.011 0.000 0.201 101 L C 1.627 178.341 176.870 -0.260 0.000 1.075 101 L CA 1.523 56.181 54.840 -0.303 0.000 0.773 101 L CB -0.267 41.477 42.059 -0.526 0.000 0.936 101 L HN 0.080 nan 8.230 nan 0.000 0.451 102 Y N -3.142 116.976 120.300 -0.303 0.000 2.503 102 Y HA 0.111 4.672 4.550 0.017 0.000 0.277 102 Y C 0.920 176.414 175.900 -0.677 0.000 1.102 102 Y CA -0.382 57.354 58.100 -0.606 0.000 1.261 102 Y CB -0.336 37.506 38.460 -1.030 0.000 1.096 102 Y HN 0.069 nan 8.280 nan 0.000 0.546 103 Y N -0.555 119.825 120.300 0.134 0.000 2.720 103 Y HA 0.487 5.041 4.550 0.007 0.000 0.268 103 Y C 1.516 177.439 175.900 0.039 0.000 1.142 103 Y CA -1.122 57.028 58.100 0.083 0.000 1.193 103 Y CB 0.227 38.734 38.460 0.078 0.000 1.176 103 Y HN 0.114 nan 8.280 nan 0.000 0.542 104 G N 1.401 110.249 108.800 0.080 0.000 2.424 104 G HA2 -0.323 3.644 3.960 0.011 0.000 0.294 104 G HA3 -0.323 3.644 3.960 0.011 0.000 0.294 104 G C -0.152 174.772 174.900 0.040 0.000 0.939 104 G CA 0.234 45.361 45.100 0.045 0.000 1.143 104 G HN 0.529 nan 8.290 nan 0.000 0.507 105 E N 0.870 121.093 120.200 0.038 0.000 2.130 105 E HA 0.375 4.731 4.350 0.011 0.000 0.284 105 E C 1.127 177.725 176.600 -0.004 0.000 1.018 105 E CA 0.056 56.468 56.400 0.019 0.000 0.817 105 E CB 0.779 30.494 29.700 0.025 0.000 1.078 105 E HN 0.480 nan 8.360 nan 0.000 0.396 106 T N 0.475 115.024 114.554 -0.008 0.000 2.810 106 T HA 0.130 4.486 4.350 0.011 0.000 0.277 106 T C 1.113 175.800 174.700 -0.022 0.000 0.973 106 T CA -0.761 61.330 62.100 -0.015 0.000 0.949 106 T CB 0.687 69.549 68.868 -0.011 0.000 1.075 106 T HN 0.202 nan 8.240 nan 0.000 0.537 107 N N 0.825 119.510 118.700 -0.024 0.000 2.120 107 N HA -0.098 4.649 4.740 0.011 0.000 0.188 107 N C 1.744 177.239 175.510 -0.026 0.000 1.024 107 N CA 1.369 54.401 53.050 -0.030 0.000 0.852 107 N CB -0.533 37.936 38.487 -0.030 0.000 1.003 107 N HN 0.680 nan 8.380 nan 0.000 0.424 108 E N 0.893 121.082 120.200 -0.019 0.000 2.051 108 E HA -0.038 4.319 4.350 0.011 0.000 0.192 108 E C 2.105 178.691 176.600 -0.023 0.000 0.991 108 E CA 0.545 56.935 56.400 -0.016 0.000 0.799 108 E CB -0.331 29.363 29.700 -0.010 0.000 0.748 108 E HN 0.362 nan 8.360 nan 0.000 0.449 109 I N 0.177 120.733 120.570 -0.024 0.000 2.179 109 I HA -0.264 3.912 4.170 0.011 0.000 0.242 109 I C 2.057 178.149 176.117 -0.041 0.000 1.088 109 I CA 0.790 62.072 61.300 -0.030 0.000 1.357 109 I CB -0.203 37.783 38.000 -0.023 0.000 1.051 109 I HN 0.003 nan 8.210 nan 0.000 0.409 110 V N 1.051 120.941 119.914 -0.039 0.000 2.255 110 V HA -0.353 3.774 4.120 0.011 0.000 0.247 110 V C 2.744 178.801 176.094 -0.061 0.000 1.051 110 V CA 2.046 64.316 62.300 -0.049 0.000 1.018 110 V CB -1.322 30.474 31.823 -0.045 0.000 0.641 110 V HN 0.523 nan 8.190 nan 0.000 0.445 111 A N -0.314 122.475 122.820 -0.052 0.000 1.903 111 A HA -0.340 3.987 4.320 0.011 0.000 0.219 111 A C 2.180 179.730 177.584 -0.056 0.000 1.191 111 A CA 2.431 54.438 52.037 -0.051 0.000 0.638 111 A CB -0.658 18.325 19.000 -0.028 0.000 0.823 111 A HN 0.649 nan 8.150 nan 0.000 0.451 112 E N -0.487 119.683 120.200 -0.049 0.000 2.038 112 E HA -0.226 4.131 4.350 0.011 0.000 0.195 112 E C 2.171 178.728 176.600 -0.072 0.000 1.000 112 E CA 1.671 58.040 56.400 -0.052 0.000 0.803 112 E CB -0.176 29.497 29.700 -0.045 0.000 0.750 112 E HN 0.614 nan 8.360 nan 0.000 0.448 113 K N 0.276 120.626 120.400 -0.084 0.000 2.044 113 K HA -0.172 4.155 4.320 0.011 0.000 0.210 113 K C 2.187 178.707 176.600 -0.133 0.000 1.049 113 K CA 1.409 57.628 56.287 -0.113 0.000 0.927 113 K CB -0.221 32.213 32.500 -0.111 0.000 0.713 113 K HN -0.009 nan 8.250 nan 0.000 0.443 114 V N 1.289 121.130 119.914 -0.122 0.000 2.255 114 V HA -0.301 3.826 4.120 0.011 0.000 0.247 114 V C 2.366 178.375 176.094 -0.141 0.000 1.051 114 V CA 2.160 64.373 62.300 -0.145 0.000 1.018 114 V CB -0.771 30.963 31.823 -0.149 0.000 0.641 114 V HN 0.411 nan 8.190 nan 0.000 0.445 115 A N -1.105 121.648 122.820 -0.110 0.000 1.902 115 A HA -0.252 4.074 4.320 0.011 0.000 0.217 115 A C 2.198 179.738 177.584 -0.072 0.000 1.181 115 A CA 1.701 53.684 52.037 -0.090 0.000 0.623 115 A CB -0.510 18.454 19.000 -0.059 0.000 0.818 115 A HN 0.544 nan 8.150 nan 0.000 0.443 116 Q N -0.038 119.721 119.800 -0.068 0.000 2.061 116 Q HA -0.068 4.279 4.340 0.011 0.000 0.204 116 Q C 1.610 177.583 176.000 -0.044 0.000 0.984 116 Q CA 1.097 56.869 55.803 -0.051 0.000 0.846 116 Q CB -0.856 27.846 28.738 -0.062 0.000 0.902 116 Q HN 0.654 nan 8.270 nan 0.000 0.421 120 A N -0.026 122.853 122.820 0.097 0.000 2.251 120 A HA 0.470 4.796 4.320 0.011 0.000 0.209 120 A C 1.904 179.525 177.584 0.062 0.000 1.187 120 A CA 1.224 53.347 52.037 0.143 0.000 0.823 120 A CB -0.887 18.301 19.000 0.313 0.000 0.846 120 A HN 2.314 nan 8.150 nan 0.000 0.486 121 G N -1.796 107.014 108.800 0.017 0.000 2.157 121 G HA2 -0.252 3.715 3.960 0.011 0.000 0.248 121 G HA3 -0.252 3.715 3.960 0.011 0.000 0.248 121 G C -0.001 174.802 174.900 -0.161 0.000 0.979 121 G CA 0.075 45.116 45.100 -0.097 0.000 0.650 121 G HN 0.319 nan 8.290 nan 0.000 0.529 122 F N 0.592 120.462 119.950 -0.133 0.000 2.450 122 F HA 0.573 5.105 4.527 0.008 0.000 0.339 122 F C 1.206 176.783 175.800 -0.371 0.000 1.146 122 F CA -0.186 57.703 58.000 -0.185 0.000 1.267 122 F CB 0.536 39.456 39.000 -0.133 0.000 1.178 122 F HN 0.093 nan 8.300 nan 0.000 0.585 123 H N 0.494 119.277 119.070 -0.478 0.000 2.527 123 H HA 0.514 5.072 4.556 0.003 0.000 0.321 123 H C -0.827 174.153 175.328 -0.580 0.000 1.087 123 H CA -0.305 55.230 56.048 -0.854 0.000 1.337 123 H CB 1.040 29.519 29.762 -2.137 0.000 1.440 123 H HN 0.238 nan 8.280 nan 0.000 0.490 124 V N 5.839 125.577 119.914 -0.293 0.000 2.417 124 V HA 0.237 4.364 4.120 0.011 0.000 0.291 124 V C 0.200 176.267 176.094 -0.045 0.000 1.024 124 V CA -0.692 61.527 62.300 -0.136 0.000 0.861 124 V CB 1.438 33.158 31.823 -0.171 0.000 0.985 124 V HN 0.668 nan 8.190 nan 0.000 0.436 125 I N 5.185 125.799 120.570 0.073 0.000 2.287 125 I HA 0.247 4.424 4.170 0.011 0.000 0.290 125 I C -0.238 175.897 176.117 0.030 0.000 1.069 125 I CA -0.361 61.001 61.300 0.103 0.000 1.237 125 I CB 1.223 39.335 38.000 0.186 0.000 1.418 125 I HN 0.323 nan 8.210 nan 0.000 0.481 126 V N 6.000 125.908 119.914 -0.010 0.000 2.408 126 V HA 0.150 4.277 4.120 0.011 0.000 0.267 126 V C 0.266 176.345 176.094 -0.025 0.000 1.047 126 V CA -0.455 61.822 62.300 -0.038 0.000 0.937 126 V CB 0.632 32.407 31.823 -0.079 0.000 0.999 126 V HN 0.762 nan 8.190 nan 0.000 0.472 127 C N 5.615 124.893 119.300 -0.036 0.000 2.405 127 C HA 0.855 5.322 4.460 0.011 0.000 0.365 127 C C 0.374 175.316 174.990 -0.079 0.000 1.233 127 C CA -0.533 58.444 59.018 -0.068 0.000 2.230 127 C CB 0.747 28.419 27.740 -0.113 0.000 2.443 127 C HN 0.866 nan 8.230 nan 0.000 0.556 128 V N -0.109 119.762 119.914 -0.072 0.000 3.188 128 V HA 1.087 5.214 4.120 0.011 0.000 0.305 128 V C -0.454 175.641 176.094 0.002 0.000 1.232 128 V CA 0.047 62.328 62.300 -0.031 0.000 1.043 128 V CB 1.443 33.265 31.823 -0.001 0.000 1.068 128 V HN 1.638 nan 8.190 nan 0.000 0.439 129 G N 1.330 110.153 108.800 0.039 0.000 2.351 129 G HA2 0.489 4.455 3.960 0.011 0.000 0.296 129 G HA3 0.489 4.455 3.960 0.011 0.000 0.296 129 G C -1.402 173.528 174.900 0.050 0.000 1.685 129 G CA -0.110 45.035 45.100 0.076 0.000 0.936 129 G HN 1.452 nan 8.290 nan 0.000 0.714 130 E N 0.449 120.741 120.200 0.153 0.000 2.248 130 E HA 0.682 5.038 4.350 0.011 0.000 0.272 130 E C 0.547 177.246 176.600 0.166 0.000 1.008 130 E CA -0.234 56.253 56.400 0.145 0.000 0.856 130 E CB 1.255 31.073 29.700 0.198 0.000 1.120 130 E HN 0.855 nan 8.360 nan 0.000 0.397 131 T N -0.273 114.364 114.554 0.139 0.000 2.816 131 T HA 0.103 4.460 4.350 0.011 0.000 0.282 131 T C 1.061 175.922 174.700 0.269 0.000 0.993 131 T CA 0.003 62.206 62.100 0.170 0.000 0.994 131 T CB 0.713 69.629 68.868 0.080 0.000 1.025 131 T HN 0.566 nan 8.240 nan 0.000 0.529 132 N N 0.526 119.388 118.700 0.270 0.000 2.061 132 N HA -0.196 4.551 4.740 0.011 0.000 0.193 132 N C 1.805 177.341 175.510 0.043 0.000 1.030 132 N CA 2.074 55.200 53.050 0.126 0.000 0.856 132 N CB -0.228 38.311 38.487 0.086 0.000 1.023 132 N HN 0.754 nan 8.380 nan 0.000 0.424 133 E N -0.138 120.093 120.200 0.051 0.000 2.077 133 E HA -0.181 4.176 4.350 0.011 0.000 0.193 133 E C 1.840 178.458 176.600 0.030 0.000 0.989 133 E CA 1.031 57.447 56.400 0.027 0.000 0.800 133 E CB -0.127 29.588 29.700 0.025 0.000 0.746 133 E HN 0.585 nan 8.360 nan 0.000 0.452 134 E N 0.631 120.862 120.200 0.052 0.000 2.058 134 E HA -0.220 4.137 4.350 0.011 0.000 0.194 134 E C 2.210 178.845 176.600 0.057 0.000 0.997 134 E CA 0.915 57.347 56.400 0.054 0.000 0.801 134 E CB -0.149 29.594 29.700 0.071 0.000 0.746 134 E HN 0.081 nan 8.360 nan 0.000 0.450 135 R N 1.223 121.772 120.500 0.082 0.000 2.105 135 R HA -0.183 4.163 4.340 0.011 0.000 0.239 135 R C 1.884 178.179 176.300 -0.008 0.000 1.135 135 R CA 1.570 57.703 56.100 0.055 0.000 0.967 135 R CB 0.015 30.342 30.300 0.045 0.000 0.861 135 R HN 0.178 nan 8.270 nan 0.000 0.442 136 E N -0.568 119.617 120.200 -0.025 0.000 2.204 136 E HA -0.110 4.246 4.350 0.011 0.000 0.194 136 E C 1.233 177.823 176.600 -0.017 0.000 0.989 136 E CA 0.903 57.281 56.400 -0.037 0.000 0.824 136 E CB 0.127 29.803 29.700 -0.040 0.000 0.756 136 E HN 0.450 nan 8.360 nan 0.000 0.477 137 A N 0.091 122.909 122.820 -0.003 0.000 2.307 137 A HA 0.329 4.656 4.320 0.011 0.000 0.218 137 A C 1.456 179.043 177.584 0.005 0.000 1.228 137 A CA 0.595 52.633 52.037 0.001 0.000 0.857 137 A CB -0.117 18.887 19.000 0.006 0.000 0.897 137 A HN 0.269 nan 8.150 nan 0.000 0.495 138 G N -0.402 108.401 108.800 0.006 0.000 2.147 138 G HA2 -0.250 3.717 3.960 0.011 0.000 0.244 138 G HA3 -0.250 3.717 3.960 0.011 0.000 0.244 138 G C 0.683 175.594 174.900 0.017 0.000 1.005 138 G CA 0.395 45.501 45.100 0.010 0.000 0.713 138 G HN 0.382 nan 8.290 nan 0.000 0.515 139 R N 0.046 120.560 120.500 0.024 0.000 2.393 139 R HA 0.201 4.548 4.340 0.011 0.000 0.244 139 R C 2.098 178.418 176.300 0.034 0.000 0.920 139 R CA 0.776 56.890 56.100 0.025 0.000 1.076 139 R CB -0.893 29.420 30.300 0.022 0.000 1.119 139 R HN 0.410 nan 8.270 nan 0.000 0.524 140 T N 1.523 116.108 114.554 0.052 0.000 2.580 140 T HA -0.231 4.125 4.350 0.011 0.000 0.265 140 T C 1.989 176.701 174.700 0.019 0.000 1.063 140 T CA 2.175 64.317 62.100 0.069 0.000 1.170 140 T CB -0.251 68.676 68.868 0.099 0.000 0.863 140 T HN 0.347 nan 8.240 nan 0.000 0.418 141 A N 1.724 124.543 122.820 -0.001 0.000 1.884 141 A HA -0.057 4.270 4.320 0.011 0.000 0.219 141 A C 2.690 180.249 177.584 -0.042 0.000 1.197 141 A CA 2.510 54.530 52.037 -0.029 0.000 0.637 141 A CB -1.369 17.625 19.000 -0.009 0.000 0.827 141 A HN 0.581 nan 8.150 nan 0.000 0.450 142 A N -0.909 121.900 122.820 -0.019 0.000 1.877 142 A HA 0.004 4.330 4.320 0.011 0.000 0.216 142 A C 2.278 179.838 177.584 -0.040 0.000 1.186 142 A CA 1.920 53.943 52.037 -0.023 0.000 0.620 142 A CB -1.008 17.990 19.000 -0.005 0.000 0.822 142 A HN 0.447 nan 8.150 nan 0.000 0.443 143 V N 0.232 120.132 119.914 -0.024 0.000 2.261 143 V HA -0.251 3.876 4.120 0.011 0.000 0.246 143 V C 2.773 178.834 176.094 -0.055 0.000 1.047 143 V CA 2.138 64.423 62.300 -0.025 0.000 1.015 143 V CB -1.012 30.817 31.823 0.010 0.000 0.642 143 V HN 0.619 nan 8.190 nan 0.000 0.446 144 V N -1.528 118.352 119.914 -0.056 0.000 2.548 144 V HA -0.132 3.995 4.120 0.011 0.000 0.249 144 V C 2.124 178.103 176.094 -0.193 0.000 1.055 144 V CA 1.739 63.986 62.300 -0.088 0.000 1.065 144 V CB -0.774 31.006 31.823 -0.072 0.000 0.681 144 V HN 0.460 nan 8.190 nan 0.000 0.462 145 L N 0.431 121.509 121.223 -0.242 0.000 2.156 145 L HA -0.045 4.302 4.340 0.011 0.000 0.208 145 L C 2.753 179.359 176.870 -0.441 0.000 1.095 145 L CA 1.731 56.289 54.840 -0.470 0.000 0.770 145 L CB -0.997 40.797 42.059 -0.441 0.000 0.914 145 L HN 0.325 nan 8.230 nan 0.000 0.439 146 T N -0.941 113.476 114.554 -0.228 0.000 2.812 146 T HA -0.165 4.192 4.350 0.011 0.000 0.264 146 T C 1.915 176.531 174.700 -0.141 0.000 1.042 146 T CA 1.081 63.092 62.100 -0.149 0.000 1.140 146 T CB -0.076 68.747 68.868 -0.075 0.000 0.870 146 T HN 0.341 nan 8.240 nan 0.000 0.445 147 Q N 0.232 119.952 119.800 -0.133 0.000 2.084 147 Q HA -0.054 4.293 4.340 0.011 0.000 0.202 147 Q C 2.314 178.236 176.000 -0.130 0.000 0.978 147 Q CA 1.104 56.843 55.803 -0.107 0.000 0.844 147 Q CB -0.320 28.367 28.738 -0.085 0.000 0.898 147 Q HN 0.300 nan 8.270 nan 0.000 0.426 148 L N 0.595 121.692 121.223 -0.210 0.000 2.027 148 L HA -0.104 4.242 4.340 0.011 0.000 0.206 148 L C 2.172 178.896 176.870 -0.243 0.000 1.074 148 L CA 2.128 56.828 54.840 -0.234 0.000 0.745 148 L CB -0.886 40.963 42.059 -0.349 0.000 0.898 148 L HN 0.131 nan 8.230 nan 0.000 0.433 149 A N -0.347 122.218 122.820 -0.424 0.000 1.908 149 A HA -0.161 4.165 4.320 0.011 0.000 0.218 149 A C 2.473 180.080 177.584 0.039 0.000 1.181 149 A CA 2.061 53.991 52.037 -0.177 0.000 0.627 149 A CB -1.297 17.643 19.000 -0.100 0.000 0.818 149 A HN 0.610 nan 8.150 nan 0.000 0.445 150 A N -0.526 122.284 122.820 -0.017 0.000 1.892 150 A HA -0.082 4.245 4.320 0.011 0.000 0.218 150 A C 2.255 179.854 177.584 0.025 0.000 1.188 150 A CA 2.063 54.106 52.037 0.010 0.000 0.631 150 A CB -1.072 17.918 19.000 -0.018 0.000 0.822 150 A HN 0.461 nan 8.150 nan 0.000 0.447 151 V N -0.240 119.679 119.914 0.008 0.000 2.295 151 V HA -0.245 3.881 4.120 0.011 0.000 0.246 151 V C 3.041 179.182 176.094 0.079 0.000 1.049 151 V CA 1.970 64.272 62.300 0.004 0.000 1.024 151 V CB -1.296 30.501 31.823 -0.043 0.000 0.648 151 V HN 0.629 nan 8.190 nan 0.000 0.447 152 A N 0.625 123.578 122.820 0.222 0.000 2.019 152 A HA -0.279 4.048 4.320 0.011 0.000 0.219 152 A C 2.216 179.994 177.584 0.324 0.000 1.164 152 A CA 1.910 54.222 52.037 0.460 0.000 0.644 152 A CB -0.472 18.960 19.000 0.721 0.000 0.805 152 A HN 0.800 nan 8.150 nan 0.000 0.449 153 Q N -0.759 119.169 119.800 0.214 0.000 2.389 153 Q HA 0.059 4.406 4.340 0.011 0.000 0.204 153 Q C 1.241 177.300 176.000 0.100 0.000 0.944 153 Q CA 1.048 56.943 55.803 0.154 0.000 0.908 153 Q CB -0.132 28.683 28.738 0.129 0.000 1.002 153 Q HN 0.521 nan 8.270 nan 0.000 0.493 154 K N 0.436 120.880 120.400 0.073 0.000 2.404 154 K HA 0.245 4.572 4.320 0.011 0.000 0.194 154 K C 0.079 176.693 176.600 0.025 0.000 1.023 154 K CA 0.081 56.388 56.287 0.033 0.000 1.094 154 K CB 0.431 32.933 32.500 0.003 0.000 0.841 154 K HN 0.219 nan 8.250 nan 0.000 0.523 155 L N -0.060 121.201 121.223 0.064 0.000 2.271 155 L HA 0.346 4.693 4.340 0.011 0.000 0.265 155 L C 0.283 177.231 176.870 0.130 0.000 1.013 155 L CA -0.938 53.934 54.840 0.052 0.000 0.820 155 L CB 1.732 43.775 42.059 -0.028 0.000 1.352 155 L HN -0.081 nan 8.230 nan 0.000 0.443 156 S N -1.845 113.933 115.700 0.132 0.000 2.634 156 S HA 0.395 4.872 4.470 0.011 0.000 0.296 156 S C 0.385 175.138 174.600 0.256 0.000 1.104 156 S CA -0.905 57.387 58.200 0.153 0.000 0.920 156 S CB 2.118 65.366 63.200 0.080 0.000 1.111 156 S HN 0.577 nan 8.310 nan 0.000 0.493 157 K N 0.879 121.399 120.400 0.200 0.000 2.127 157 K HA -0.193 4.134 4.320 0.011 0.000 0.212 157 K C 1.786 178.526 176.600 0.233 0.000 1.050 157 K CA 2.170 58.578 56.287 0.201 0.000 0.929 157 K CB -0.243 32.298 32.500 0.069 0.000 0.715 157 K HN 0.820 nan 8.250 nan 0.000 0.457 158 E N -0.095 120.187 120.200 0.137 0.000 2.427 158 E HA -0.059 4.298 4.350 0.011 0.000 0.196 158 E C 1.649 178.279 176.600 0.051 0.000 1.028 158 E CA 0.774 57.226 56.400 0.087 0.000 0.864 158 E CB -0.047 29.678 29.700 0.042 0.000 0.813 158 E HN 0.260 nan 8.360 nan 0.000 0.514 159 A N 1.172 124.015 122.820 0.040 0.000 1.933 159 A HA -0.122 4.204 4.320 0.011 0.000 0.218 159 A C 1.726 179.198 177.584 -0.187 0.000 1.175 159 A CA 1.006 52.972 52.037 -0.118 0.000 0.628 159 A CB -1.180 17.699 19.000 -0.203 0.000 0.814 159 A HN 0.338 nan 8.150 nan 0.000 0.444 160 W N 1.110 122.387 121.300 -0.039 0.000 2.424 160 W HA -0.168 4.483 4.660 -0.016 0.000 0.264 160 W C 2.718 179.211 176.519 -0.043 0.000 1.229 160 W CA 1.529 58.856 57.345 -0.030 0.000 1.208 160 W CB -0.360 29.098 29.460 -0.003 0.000 1.127 160 W HN 0.521 nan 8.180 nan 0.000 0.588 161 S N 0.060 115.809 115.700 0.082 0.000 2.447 161 S HA -0.069 4.408 4.470 0.011 0.000 0.233 161 S C 1.681 176.196 174.600 -0.141 0.000 1.006 161 S CA 0.622 58.833 58.200 0.018 0.000 0.957 161 S CB -0.145 63.066 63.200 0.018 0.000 0.773 161 S HN 0.202 nan 8.310 nan 0.000 0.507 162 R N 0.666 120.986 120.500 -0.300 0.000 2.362 162 R HA 0.382 4.728 4.340 0.011 0.000 0.227 162 R C -0.320 175.713 176.300 -0.445 0.000 0.905 162 R CA 0.041 55.771 56.100 -0.616 0.000 1.067 162 R CB 0.143 30.098 30.300 -0.575 0.000 1.078 162 R HN 0.343 nan 8.270 nan 0.000 0.516 163 V N 1.521 121.262 119.914 -0.290 0.000 2.532 163 V HA 0.350 4.477 4.120 0.011 0.000 0.295 163 V C 0.059 176.123 176.094 -0.050 0.000 1.041 163 V CA -0.680 61.460 62.300 -0.267 0.000 0.926 163 V CB 2.280 33.762 31.823 -0.569 0.000 0.992 163 V HN -0.219 nan 8.190 nan 0.000 0.457 164 V N 5.139 125.047 119.914 -0.011 0.000 2.623 164 V HA 0.468 4.594 4.120 0.011 0.000 0.304 164 V C -0.538 175.594 176.094 0.064 0.000 1.054 164 V CA -0.615 61.742 62.300 0.095 0.000 0.882 164 V CB 1.976 33.912 31.823 0.188 0.000 1.002 164 V HN 0.586 nan 8.190 nan 0.000 0.424 165 I N 3.639 124.261 120.570 0.086 0.000 2.395 165 I HA 0.625 4.801 4.170 0.011 0.000 0.289 165 I C 0.590 176.730 176.117 0.038 0.000 1.023 165 I CA -0.201 61.130 61.300 0.052 0.000 1.350 165 I CB 1.287 39.323 38.000 0.060 0.000 1.409 165 I HN 0.744 nan 8.210 nan 0.000 0.507 166 A N 6.965 129.798 122.820 0.022 0.000 2.287 166 A HA 0.420 4.747 4.320 0.011 0.000 0.317 166 A C -1.050 176.530 177.584 -0.007 0.000 1.220 166 A CA -0.532 51.513 52.037 0.013 0.000 0.835 166 A CB 0.475 19.477 19.000 0.004 0.000 1.180 166 A HN 0.567 nan 8.150 nan 0.000 0.500 167 Y N 2.214 122.433 120.300 -0.134 0.000 2.452 167 Y HA 0.445 4.944 4.550 -0.085 0.000 0.348 167 Y C -0.166 175.627 175.900 -0.179 0.000 0.985 167 Y CA -0.306 57.715 58.100 -0.131 0.000 1.214 167 Y CB 0.637 39.028 38.460 -0.114 0.000 1.136 167 Y HN 0.671 nan 8.280 nan 0.000 0.523 168 E N 9.181 128.927 120.200 -0.756 0.000 2.186 168 E HA 0.251 4.607 4.350 0.011 0.000 0.255 168 E C -2.716 173.288 176.600 -0.994 0.000 0.881 168 E CA -2.408 53.457 56.400 -0.892 0.000 0.752 168 E CB 1.248 30.598 29.700 -0.582 0.000 1.176 168 E HN 0.465 nan 8.360 nan 0.000 0.421 169 P HA -0.023 nan 4.420 nan 0.000 0.276 169 P C 1.091 177.870 177.300 -0.868 0.000 1.253 169 P CA -0.047 62.425 63.100 -1.047 0.000 0.766 169 P CB 1.288 32.071 31.700 -1.529 0.000 0.845 170 V N 4.434 124.059 119.914 -0.481 0.000 2.324 170 V HA -0.234 3.892 4.120 0.011 0.000 0.250 170 V C 2.319 178.313 176.094 -0.167 0.000 1.060 170 V CA 2.106 64.244 62.300 -0.271 0.000 1.042 170 V CB -1.611 30.137 31.823 -0.125 0.000 0.650 170 V HN 0.690 nan 8.190 nan 0.000 0.450 171 W N 0.998 122.276 121.300 -0.036 0.000 2.424 171 W HA -0.012 4.672 4.660 0.040 0.000 0.264 171 W C 1.844 178.365 176.519 0.003 0.000 1.229 171 W CA 0.968 58.310 57.345 -0.005 0.000 1.208 171 W CB -0.846 28.624 29.460 0.016 0.000 1.127 171 W HN 0.342 nan 8.180 nan 0.000 0.588 172 A N 0.651 123.274 122.820 -0.329 0.000 2.308 172 A HA 0.303 4.629 4.320 0.011 0.000 0.217 172 A C 0.637 178.124 177.584 -0.161 0.000 1.216 172 A CA -0.234 51.665 52.037 -0.230 0.000 0.864 172 A CB -0.491 18.241 19.000 -0.446 0.000 0.902 172 A HN 0.186 nan 8.150 nan 0.000 0.499 173 I N 0.357 120.834 120.570 -0.155 0.000 2.312 173 I HA 0.402 4.579 4.170 0.011 0.000 0.291 173 I C 1.391 177.502 176.117 -0.011 0.000 1.031 173 I CA 0.402 61.645 61.300 -0.095 0.000 1.293 173 I CB 0.912 38.846 38.000 -0.110 0.000 1.403 173 I HN 0.347 nan 8.210 nan 0.000 0.484 174 G N 4.029 112.833 108.800 0.007 0.000 2.203 174 G HA2 -0.327 3.640 3.960 0.011 0.000 0.263 174 G HA3 -0.327 3.640 3.960 0.011 0.000 0.263 174 G C 0.701 175.627 174.900 0.043 0.000 1.012 174 G CA 0.841 45.960 45.100 0.032 0.000 0.749 174 G HN 0.755 nan 8.290 nan 0.000 0.512 175 T N -3.829 110.756 114.554 0.051 0.000 3.010 175 T HA 0.462 4.818 4.350 0.011 0.000 0.257 175 T C 2.296 177.040 174.700 0.074 0.000 1.020 175 T CA 1.399 63.542 62.100 0.072 0.000 0.938 175 T CB 0.604 69.536 68.868 0.107 0.000 1.049 175 T HN 2.034 nan 8.240 nan 0.000 0.522 176 G N 1.749 110.588 108.800 0.065 0.000 2.196 176 G HA2 -0.331 3.636 3.960 0.011 0.000 0.268 176 G HA3 -0.331 3.636 3.960 0.011 0.000 0.268 176 G C 0.081 175.037 174.900 0.093 0.000 0.975 176 G CA 0.566 45.706 45.100 0.067 0.000 0.648 176 G HN 0.823 nan 8.290 nan 0.000 0.538 177 K N 0.732 121.209 120.400 0.129 0.000 2.296 177 K HA 0.611 4.938 4.320 0.011 0.000 0.257 177 K C 0.236 176.978 176.600 0.237 0.000 1.088 177 K CA -0.572 55.833 56.287 0.197 0.000 0.980 177 K CB 1.034 33.694 32.500 0.267 0.000 1.430 177 K HN 0.254 nan 8.250 nan 0.000 0.441 178 V N 3.577 123.608 119.914 0.195 0.000 2.686 178 V HA 0.547 4.674 4.120 0.011 0.000 0.295 178 V C -0.109 176.146 176.094 0.268 0.000 1.057 178 V CA -0.437 61.987 62.300 0.206 0.000 1.012 178 V CB 1.012 32.924 31.823 0.149 0.000 1.006 178 V HN 0.912 nan 8.190 nan 0.000 0.477 179 A N 4.843 127.817 122.820 0.256 0.000 2.520 179 A HA 0.422 4.748 4.320 0.011 0.000 0.245 179 A C 0.784 178.418 177.584 0.084 0.000 1.072 179 A CA 0.519 52.735 52.037 0.297 0.000 0.761 179 A CB -0.341 18.808 19.000 0.248 0.000 1.004 179 A HN 1.380 nan 8.150 nan 0.000 0.499 180 T N 1.940 116.570 114.554 0.127 0.000 2.906 180 T HA 0.188 4.545 4.350 0.011 0.000 0.320 180 T C -1.521 173.163 174.700 -0.027 0.000 1.088 180 T CA -0.528 61.597 62.100 0.041 0.000 1.120 180 T CB 0.103 69.002 68.868 0.052 0.000 1.000 180 T HN 0.429 nan 8.240 nan 0.000 0.550 181 P HA -0.217 nan 4.420 nan 0.000 0.217 181 P C 1.758 179.013 177.300 -0.075 0.000 1.162 181 P CA 1.366 64.407 63.100 -0.097 0.000 0.901 181 P CB 0.006 31.672 31.700 -0.057 0.000 0.793 182 Q N -0.146 119.638 119.800 -0.027 0.000 2.096 182 Q HA -0.205 4.141 4.340 0.011 0.000 0.204 182 Q C 2.287 178.305 176.000 0.031 0.000 0.982 182 Q CA 1.811 57.612 55.803 -0.005 0.000 0.850 182 Q CB -0.945 27.796 28.738 0.006 0.000 0.901 182 Q HN 0.329 nan 8.270 nan 0.000 0.422 183 Q N -1.157 118.688 119.800 0.075 0.000 2.170 183 Q HA -0.100 4.246 4.340 0.011 0.000 0.203 183 Q C 1.866 177.986 176.000 0.200 0.000 0.976 183 Q CA 1.308 57.209 55.803 0.165 0.000 0.858 183 Q CB -0.144 28.762 28.738 0.279 0.000 0.907 183 Q HN 0.493 nan 8.270 nan 0.000 0.433 184 A N 0.463 123.355 122.820 0.119 0.000 1.874 184 A HA -0.205 4.122 4.320 0.011 0.000 0.214 184 A C 2.004 179.614 177.584 0.044 0.000 1.189 184 A CA 1.329 53.452 52.037 0.143 0.000 0.615 184 A CB -0.463 18.400 19.000 -0.227 0.000 0.830 184 A HN 0.250 nan 8.150 nan 0.000 0.443 185 Q N 0.582 120.342 119.800 -0.067 0.000 2.096 185 Q HA -0.237 4.109 4.340 0.011 0.000 0.204 185 Q C 1.875 177.886 176.000 0.017 0.000 0.982 185 Q CA 2.540 58.302 55.803 -0.068 0.000 0.850 185 Q CB -0.454 28.244 28.738 -0.066 0.000 0.901 185 Q HN 0.755 nan 8.270 nan 0.000 0.422 186 E N -1.167 119.048 120.200 0.025 0.000 2.077 186 E HA -0.146 4.210 4.350 0.011 0.000 0.193 186 E C 1.731 178.334 176.600 0.006 0.000 0.989 186 E CA 1.538 57.951 56.400 0.023 0.000 0.800 186 E CB 0.059 29.780 29.700 0.034 0.000 0.746 186 E HN 0.318 nan 8.360 nan 0.000 0.452 187 V N 0.817 120.719 119.914 -0.019 0.000 2.379 187 V HA -0.196 3.931 4.120 0.011 0.000 0.245 187 V C 2.166 178.200 176.094 -0.100 0.000 1.044 187 V CA 1.838 64.031 62.300 -0.177 0.000 1.036 187 V CB -0.756 30.702 31.823 -0.609 0.000 0.664 187 V HN 0.412 nan 8.190 nan 0.000 0.453 188 H N -0.116 118.885 119.070 -0.116 0.000 2.421 188 H HA -0.152 4.485 4.556 0.135 0.000 0.298 188 H C 2.403 177.716 175.328 -0.025 0.000 1.087 188 H CA 1.633 57.660 56.048 -0.036 0.000 1.330 188 H CB 0.346 30.122 29.762 0.023 0.000 1.388 188 H HN 0.558 nan 8.280 nan 0.000 0.526 189 E N 0.537 120.793 120.200 0.094 0.000 2.015 189 E HA -0.142 4.214 4.350 0.011 0.000 0.191 189 E C 2.252 178.871 176.600 0.032 0.000 0.991 189 E CA 0.485 56.914 56.400 0.048 0.000 0.802 189 E CB -0.020 29.698 29.700 0.030 0.000 0.759 189 E HN 0.128 nan 8.360 nan 0.000 0.447 190 L N 1.375 122.606 121.223 0.014 0.000 1.997 190 L HA -0.298 4.049 4.340 0.011 0.000 0.227 190 L C 2.200 179.094 176.870 0.042 0.000 1.087 190 L CA 1.864 56.713 54.840 0.014 0.000 0.797 190 L CB -0.631 41.410 42.059 -0.030 0.000 0.902 190 L HN 0.163 nan 8.230 nan 0.000 0.441 191 L N -1.071 120.147 121.223 -0.008 0.000 1.990 191 L HA -0.272 4.075 4.340 0.011 0.000 0.213 191 L C 2.807 179.733 176.870 0.094 0.000 1.072 191 L CA 2.007 56.855 54.840 0.012 0.000 0.755 191 L CB -0.690 41.329 42.059 -0.067 0.000 0.889 191 L HN 0.317 nan 8.230 nan 0.000 0.432 192 R N 0.167 120.703 120.500 0.061 0.000 2.081 192 R HA -0.149 4.197 4.340 0.011 0.000 0.235 192 R C 2.524 178.852 176.300 0.047 0.000 1.131 192 R CA 1.392 57.525 56.100 0.054 0.000 0.960 192 R CB -0.060 30.266 30.300 0.043 0.000 0.856 192 R HN 0.259 nan 8.270 nan 0.000 0.436 193 R N -1.113 119.421 120.500 0.057 0.000 2.096 193 R HA -0.193 4.153 4.340 0.011 0.000 0.235 193 R C 1.892 178.224 176.300 0.054 0.000 1.127 193 R CA 1.791 57.914 56.100 0.038 0.000 0.968 193 R CB -0.350 29.974 30.300 0.039 0.000 0.861 193 R HN 0.400 nan 8.270 nan 0.000 0.440 194 W N 0.445 121.704 121.300 -0.068 0.000 2.409 194 W HA -0.147 4.522 4.660 0.015 0.000 0.299 194 W C 1.742 178.187 176.519 -0.123 0.000 1.203 194 W CA 0.915 58.215 57.345 -0.076 0.000 1.298 194 W CB -0.140 29.288 29.460 -0.053 0.000 1.127 194 W HN -0.242 nan 8.180 nan 0.000 0.528 195 V N 1.378 121.418 119.914 0.210 0.000 2.282 195 V HA -0.377 3.750 4.120 0.011 0.000 0.249 195 V C 2.533 178.460 176.094 -0.278 0.000 1.057 195 V CA 2.450 64.696 62.300 -0.089 0.000 1.032 195 V CB -1.083 30.667 31.823 -0.122 0.000 0.645 195 V HN 0.228 nan 8.190 nan 0.000 0.447 196 R N 0.406 120.799 120.500 -0.177 0.000 2.081 196 R HA -0.172 4.174 4.340 0.011 0.000 0.235 196 R C 2.634 178.793 176.300 -0.236 0.000 1.131 196 R CA 1.805 57.796 56.100 -0.182 0.000 0.960 196 R CB -0.352 29.884 30.300 -0.108 0.000 0.856 196 R HN 0.719 nan 8.270 nan 0.000 0.436 197 S N 0.317 115.848 115.700 -0.282 0.000 2.400 197 S HA -0.104 4.372 4.470 0.011 0.000 0.232 197 S C 1.584 175.945 174.600 -0.399 0.000 1.025 197 S CA 0.906 58.912 58.200 -0.323 0.000 0.993 197 S CB -0.015 62.980 63.200 -0.343 0.000 0.808 197 S HN 0.235 nan 8.310 nan 0.000 0.478 198 K N 0.732 120.804 120.400 -0.548 0.000 2.202 198 K HA 0.365 4.691 4.320 0.011 0.000 0.201 198 K C 1.702 178.080 176.600 -0.370 0.000 1.051 198 K CA 0.545 56.520 56.287 -0.520 0.000 0.977 198 K CB -0.234 31.802 32.500 -0.774 0.000 0.792 198 K HN 0.416 nan 8.250 nan 0.000 0.469 199 L N -0.670 120.324 121.223 -0.382 0.000 2.781 199 L HA 0.242 4.588 4.340 0.011 0.000 0.245 199 L C 0.676 177.408 176.870 -0.230 0.000 1.118 199 L CA 0.122 54.761 54.840 -0.335 0.000 0.918 199 L CB 0.816 42.554 42.059 -0.535 0.000 1.246 199 L HN 0.280 nan 8.230 nan 0.000 0.526 200 G N -0.285 108.391 108.800 -0.207 0.000 2.710 200 G HA2 -0.250 3.717 3.960 0.011 0.000 0.668 200 G HA3 -0.250 3.717 3.960 0.011 0.000 0.668 200 G C 0.374 175.204 174.900 -0.117 0.000 1.320 200 G CA -0.241 44.774 45.100 -0.142 0.000 0.860 200 G HN -0.078 nan 8.290 nan 0.000 0.538 201 T N 0.259 114.763 114.554 -0.082 0.000 2.635 201 T HA -0.148 4.209 4.350 0.011 0.000 0.267 201 T C 1.925 176.596 174.700 -0.048 0.000 1.040 201 T CA 2.352 64.417 62.100 -0.059 0.000 1.156 201 T CB -0.431 68.412 68.868 -0.043 0.000 0.863 201 T HN 0.584 nan 8.240 nan 0.000 0.430 202 D N 0.805 121.180 120.400 -0.042 0.000 2.078 202 D HA -0.010 4.637 4.640 0.011 0.000 0.193 202 D C 2.200 178.489 176.300 -0.017 0.000 0.990 202 D CA 0.822 54.809 54.000 -0.021 0.000 0.827 202 D CB -0.531 40.261 40.800 -0.015 0.000 0.975 202 D HN 0.336 nan 8.370 nan 0.000 0.451 203 I N 1.403 121.947 120.570 -0.043 0.000 2.151 203 I HA -0.325 3.852 4.170 0.011 0.000 0.243 203 I C 2.503 178.591 176.117 -0.047 0.000 1.080 203 I CA 1.440 62.710 61.300 -0.049 0.000 1.339 203 I CB -0.254 37.657 38.000 -0.148 0.000 1.039 203 I HN -0.061 nan 8.210 nan 0.000 0.409 204 A N 0.443 123.214 122.820 -0.083 0.000 1.902 204 A HA -0.133 4.194 4.320 0.011 0.000 0.217 204 A C 2.520 180.102 177.584 -0.004 0.000 1.181 204 A CA 1.820 53.821 52.037 -0.060 0.000 0.623 204 A CB -0.833 18.122 19.000 -0.075 0.000 0.818 204 A HN 0.451 nan 8.150 nan 0.000 0.443 205 A N -1.186 121.632 122.820 -0.002 0.000 1.898 205 A HA -0.141 4.185 4.320 0.011 0.000 0.216 205 A C 2.094 179.701 177.584 0.038 0.000 1.181 205 A CA 1.567 53.613 52.037 0.014 0.000 0.620 205 A CB -0.372 18.632 19.000 0.006 0.000 0.819 205 A HN 0.479 nan 8.150 nan 0.000 0.442 206 Q N -0.985 118.844 119.800 0.048 0.000 2.245 206 Q HA 0.081 4.427 4.340 0.011 0.000 0.201 206 Q C 0.530 176.594 176.000 0.107 0.000 0.955 206 Q CA 0.075 55.922 55.803 0.074 0.000 0.870 206 Q CB -0.587 28.197 28.738 0.077 0.000 0.945 206 Q HN 0.540 nan 8.270 nan 0.000 0.461 207 L N 2.165 123.459 121.223 0.119 0.000 2.453 207 L HA 0.057 4.403 4.340 0.011 0.000 0.272 207 L C -0.368 176.587 176.870 0.143 0.000 1.182 207 L CA 0.225 55.166 54.840 0.168 0.000 0.858 207 L CB 0.457 42.634 42.059 0.197 0.000 1.120 207 L HN -0.182 nan 8.230 nan 0.000 0.474 208 R N 5.624 126.218 120.500 0.157 0.000 2.254 208 R HA 0.557 4.904 4.340 0.011 0.000 0.318 208 R C -0.880 175.500 176.300 0.133 0.000 1.031 208 R CA -0.032 56.154 56.100 0.143 0.000 0.905 208 R CB 0.584 30.978 30.300 0.156 0.000 1.050 208 R HN 0.609 nan 8.270 nan 0.000 0.456 209 I N 4.822 125.462 120.570 0.118 0.000 2.389 209 I HA 0.326 4.502 4.170 0.011 0.000 0.288 209 I C -0.397 175.813 176.117 0.155 0.000 0.999 209 I CA -0.619 60.715 61.300 0.056 0.000 1.129 209 I CB 1.104 39.062 38.000 -0.070 0.000 1.288 209 I HN 0.262 nan 8.210 nan 0.000 0.444 210 L N 5.668 126.976 121.223 0.142 0.000 2.334 210 L HA 0.449 4.795 4.340 0.011 0.000 0.275 210 L C -0.783 176.321 176.870 0.389 0.000 1.036 210 L CA -0.947 54.029 54.840 0.227 0.000 0.807 210 L CB 1.671 43.811 42.059 0.135 0.000 1.231 210 L HN 0.475 nan 8.230 nan 0.000 0.438 211 Y N 0.767 121.288 120.300 0.370 0.000 2.323 211 Y HA 0.637 5.188 4.550 0.003 0.000 0.331 211 Y C 0.178 176.265 175.900 0.311 0.000 1.092 211 Y CA -0.497 57.852 58.100 0.415 0.000 1.150 211 Y CB 1.753 40.449 38.460 0.394 0.000 1.200 211 Y HN 0.517 nan 8.280 nan 0.000 0.472 212 G N 1.978 110.311 108.800 -0.778 0.000 2.542 212 G HA2 0.552 4.519 3.960 0.011 0.000 0.311 212 G HA3 0.552 4.519 3.960 0.011 0.000 0.311 212 G C -0.707 173.577 174.900 -1.028 0.000 1.298 212 G CA -0.645 44.050 45.100 -0.674 0.000 0.973 212 G HN 1.385 nan 8.290 nan 0.000 0.487 213 G N 0.127 108.599 108.800 -0.546 0.000 2.781 213 G HA2 0.391 4.358 3.960 0.011 0.000 0.468 213 G HA3 0.391 4.358 3.960 0.011 0.000 0.468 213 G C 0.249 175.117 174.900 -0.053 0.000 1.186 213 G CA 0.075 44.965 45.100 -0.349 0.000 1.220 213 G HN 1.807 nan 8.290 nan 0.000 0.564 214 S N -1.774 113.915 115.700 -0.018 0.000 3.631 214 S HA -0.204 4.272 4.470 0.011 0.000 0.366 214 S C 0.844 175.484 174.600 0.066 0.000 0.993 214 S CA 0.723 58.947 58.200 0.039 0.000 1.167 214 S CB -1.304 61.933 63.200 0.061 0.000 0.909 214 S HN 1.751 nan 8.310 nan 0.000 0.478 215 V N 2.029 121.965 119.914 0.036 0.000 2.530 215 V HA 0.607 4.734 4.120 0.011 0.000 0.282 215 V C 0.975 177.038 176.094 -0.052 0.000 1.048 215 V CA 0.427 62.697 62.300 -0.050 0.000 0.997 215 V CB 1.387 33.105 31.823 -0.175 0.000 0.987 215 V HN 0.742 nan 8.190 nan 0.000 0.477 216 T N 1.216 115.721 114.554 -0.081 0.000 2.865 216 T HA 0.667 5.024 4.350 0.011 0.000 0.294 216 T C 0.950 175.612 174.700 -0.063 0.000 1.119 216 T CA -0.087 61.992 62.100 -0.035 0.000 1.007 216 T CB 1.930 70.794 68.868 -0.006 0.000 1.225 216 T HN 0.641 nan 8.240 nan 0.000 0.515 217 A N 0.647 123.455 122.820 -0.019 0.000 1.978 217 A HA -0.061 4.266 4.320 0.011 0.000 0.220 217 A C 2.059 179.632 177.584 -0.019 0.000 1.170 217 A CA 1.414 53.440 52.037 -0.018 0.000 0.636 217 A CB -0.872 18.136 19.000 0.013 0.000 0.810 217 A HN 0.848 nan 8.150 nan 0.000 0.448 218 K N -0.360 120.033 120.400 -0.012 0.000 2.365 218 K HA -0.101 4.226 4.320 0.011 0.000 0.199 218 K C 0.940 177.534 176.600 -0.011 0.000 1.045 218 K CA 1.339 57.623 56.287 -0.005 0.000 0.962 218 K CB -0.116 32.386 32.500 0.004 0.000 0.759 218 K HN 0.771 nan 8.250 nan 0.000 0.469 219 N N -0.573 118.106 118.700 -0.034 0.000 2.181 219 N HA 0.088 4.835 4.740 0.011 0.000 0.207 219 N C 1.308 176.780 175.510 -0.063 0.000 1.182 219 N CA 0.341 53.369 53.050 -0.036 0.000 0.893 219 N CB 0.170 38.641 38.487 -0.027 0.000 1.032 219 N HN -0.031 nan 8.380 nan 0.000 0.513 220 A N 1.135 123.878 122.820 -0.129 0.000 1.898 220 A HA 0.012 4.338 4.320 0.011 0.000 0.216 220 A C 2.228 179.892 177.584 0.134 0.000 1.181 220 A CA 0.813 52.703 52.037 -0.244 0.000 0.620 220 A CB -0.408 18.329 19.000 -0.440 0.000 0.819 220 A HN 0.098 nan 8.150 nan 0.000 0.442 221 R N -0.259 120.303 120.500 0.103 0.000 2.096 221 R HA -0.089 4.257 4.340 0.011 0.000 0.235 221 R C 2.053 178.444 176.300 0.151 0.000 1.127 221 R CA 1.938 58.130 56.100 0.153 0.000 0.968 221 R CB -1.144 29.204 30.300 0.080 0.000 0.861 221 R HN 0.575 nan 8.270 nan 0.000 0.440 222 T N 1.339 115.948 114.554 0.092 0.000 2.904 222 T HA -0.013 4.343 4.350 0.011 0.000 0.267 222 T C 1.974 176.709 174.700 0.058 0.000 1.059 222 T CA 0.684 62.818 62.100 0.055 0.000 1.137 222 T CB 0.002 68.883 68.868 0.022 0.000 0.879 222 T HN 0.124 nan 8.240 nan 0.000 0.467 223 L N -0.506 120.785 121.223 0.114 0.000 2.023 223 L HA -0.000 4.346 4.340 0.011 0.000 0.205 223 L C 2.304 179.264 176.870 0.151 0.000 1.073 223 L CA 1.303 56.220 54.840 0.128 0.000 0.745 223 L CB -0.489 41.732 42.059 0.270 0.000 0.900 223 L HN 0.203 nan 8.230 nan 0.000 0.435 224 Y N 0.725 121.166 120.300 0.235 0.000 2.483 224 Y HA -0.297 4.251 4.550 -0.004 0.000 0.291 224 Y C 2.676 178.576 175.900 0.002 0.000 1.143 224 Y CA 1.601 59.745 58.100 0.074 0.000 1.289 224 Y CB -0.164 38.364 38.460 0.114 0.000 0.983 224 Y HN 0.283 nan 8.280 nan 0.000 0.556 225 Q N -0.342 119.438 119.800 -0.032 0.000 2.224 225 Q HA -0.091 4.255 4.340 0.011 0.000 0.203 225 Q C 0.335 176.247 176.000 -0.146 0.000 0.970 225 Q CA 0.417 56.174 55.803 -0.076 0.000 0.865 225 Q CB 0.001 28.739 28.738 -0.001 0.000 0.922 225 Q HN 0.198 nan 8.270 nan 0.000 0.445 226 M N 1.131 120.634 119.600 -0.162 0.000 2.250 226 M HA -0.010 4.476 4.480 0.011 0.000 0.337 226 M C 0.995 177.171 176.300 -0.207 0.000 1.161 226 M CA 0.516 55.716 55.300 -0.166 0.000 1.088 226 M CB 0.148 32.643 32.600 -0.174 0.000 1.639 226 M HN 0.159 nan 8.290 nan 0.000 0.447 227 R N 1.794 122.211 120.500 -0.138 0.000 2.148 227 R HA -0.073 4.274 4.340 0.011 0.000 0.227 227 R C 0.443 176.681 176.300 -0.103 0.000 1.103 227 R CA 1.217 57.247 56.100 -0.116 0.000 0.983 227 R CB -0.356 29.905 30.300 -0.066 0.000 0.874 227 R HN 0.684 nan 8.270 nan 0.000 0.451 228 D N -0.725 119.625 120.400 -0.083 0.000 2.431 228 D HA 0.216 4.863 4.640 0.011 0.000 0.213 228 D C -0.211 176.143 176.300 0.091 0.000 1.130 228 D CA 0.006 54.016 54.000 0.016 0.000 0.834 228 D CB 0.675 41.520 40.800 0.075 0.000 0.985 228 D HN 0.028 nan 8.370 nan 0.000 0.504 229 I N 0.946 121.443 120.570 -0.122 0.000 2.321 229 I HA 0.250 4.427 4.170 0.011 0.000 0.291 229 I C 0.122 176.108 176.117 -0.218 0.000 0.998 229 I CA -0.315 60.888 61.300 -0.163 0.000 1.227 229 I CB 1.422 39.201 38.000 -0.368 0.000 1.368 229 I HN -0.122 nan 8.210 nan 0.000 0.466 230 N N 4.292 122.990 118.700 -0.004 0.000 2.235 230 N HA 0.412 5.159 4.740 0.011 0.000 0.231 230 N C 0.296 175.904 175.510 0.164 0.000 1.177 230 N CA -0.263 52.848 53.050 0.102 0.000 0.874 230 N CB 1.161 39.718 38.487 0.117 0.000 1.097 230 N HN 0.890 nan 8.380 nan 0.000 0.518 231 G N 0.193 108.938 108.800 -0.090 0.000 2.270 231 G HA2 0.050 4.016 3.960 0.011 0.000 0.268 231 G HA3 0.050 4.016 3.960 0.011 0.000 0.268 231 G C -1.890 172.547 174.900 -0.771 0.000 1.312 231 G CA -1.008 43.805 45.100 -0.478 0.000 1.050 231 G HN 0.029 nan 8.290 nan 0.000 0.474 232 F N -0.911 119.143 119.950 0.174 0.000 2.613 232 F HA 0.765 5.302 4.527 0.017 0.000 0.310 232 F C -0.335 175.532 175.800 0.111 0.000 1.085 232 F CA -0.886 57.214 58.000 0.167 0.000 0.945 232 F CB 2.178 41.282 39.000 0.173 0.000 1.298 232 F HN 0.508 nan 8.300 nan 0.000 0.455 233 L N 3.128 124.515 121.223 0.273 0.000 2.316 233 L HA 0.764 5.110 4.340 0.011 0.000 0.280 233 L C -1.303 175.642 176.870 0.125 0.000 1.006 233 L CA -0.546 54.381 54.840 0.146 0.000 0.836 233 L CB 1.105 43.204 42.059 0.066 0.000 1.221 233 L HN 0.390 nan 8.230 nan 0.000 0.418 234 V N 5.580 125.580 119.914 0.144 0.000 2.435 234 V HA 0.714 4.841 4.120 0.011 0.000 0.290 234 V C 0.727 176.847 176.094 0.043 0.000 1.030 234 V CA 0.173 62.544 62.300 0.118 0.000 0.881 234 V CB 0.978 32.950 31.823 0.248 0.000 0.983 234 V HN 0.871 nan 8.190 nan 0.000 0.445 235 G N 2.866 111.690 108.800 0.038 0.000 2.606 235 G HA2 0.288 4.255 3.960 0.011 0.000 0.213 235 G HA3 0.288 4.255 3.960 0.011 0.000 0.213 235 G C 1.391 176.316 174.900 0.042 0.000 2.020 235 G CA 0.607 45.728 45.100 0.035 0.000 0.814 235 G HN 0.887 nan 8.290 nan 0.000 0.685 236 G N 0.991 109.810 108.800 0.032 0.000 2.469 236 G HA2 0.020 3.987 3.960 0.011 0.000 0.219 236 G HA3 0.020 3.987 3.960 0.011 0.000 0.219 236 G C 1.919 176.835 174.900 0.026 0.000 1.150 236 G CA 1.817 46.930 45.100 0.023 0.000 0.763 236 G HN 0.831 nan 8.290 nan 0.000 0.561 237 A N 0.893 123.743 122.820 0.050 0.000 2.168 237 A HA 0.139 4.465 4.320 0.011 0.000 0.215 237 A C 2.564 180.222 177.584 0.124 0.000 1.152 237 A CA 1.946 54.033 52.037 0.083 0.000 0.716 237 A CB -0.426 18.632 19.000 0.096 0.000 0.794 237 A HN 0.713 nan 8.150 nan 0.000 0.465 238 S N -0.772 114.961 115.700 0.054 0.000 2.489 238 S HA 0.117 4.593 4.470 0.011 0.000 0.228 238 S C 1.159 175.750 174.600 -0.014 0.000 0.995 238 S CA 0.611 58.742 58.200 -0.115 0.000 0.934 238 S CB -0.349 62.723 63.200 -0.214 0.000 0.771 238 S HN 0.411 nan 8.310 nan 0.000 0.522 239 L N 0.567 121.756 121.223 -0.056 0.000 2.741 239 L HA 0.424 4.770 4.340 0.011 0.000 0.237 239 L C 0.105 176.895 176.870 -0.133 0.000 1.178 239 L CA -0.070 54.631 54.840 -0.233 0.000 0.973 239 L CB 0.026 41.906 42.059 -0.298 0.000 1.255 239 L HN 0.140 nan 8.230 nan 0.000 0.498 240 K N -0.413 119.983 120.400 -0.006 0.000 2.443 240 K HA 0.383 4.710 4.320 0.011 0.000 0.251 240 K C -1.798 174.863 176.600 0.102 0.000 0.972 240 K CA -1.796 54.508 56.287 0.027 0.000 0.833 240 K CB 1.819 34.344 32.500 0.042 0.000 1.317 240 K HN -0.394 nan 8.250 nan 0.000 0.441 241 P HA -0.254 nan 4.420 nan 0.000 0.218 241 P C 0.944 178.333 177.300 0.148 0.000 1.146 241 P CA 1.385 64.549 63.100 0.107 0.000 0.813 241 P CB 0.280 32.015 31.700 0.058 0.000 0.778 242 E N -0.925 119.356 120.200 0.134 0.000 2.273 242 E HA -0.229 4.128 4.350 0.011 0.000 0.198 242 E C 1.693 178.406 176.600 0.187 0.000 1.002 242 E CA 0.672 57.150 56.400 0.130 0.000 0.828 242 E CB -0.646 29.118 29.700 0.106 0.000 0.747 242 E HN 0.139 nan 8.360 nan 0.000 0.491 243 F N 0.256 120.267 119.950 0.102 0.000 2.234 243 F HA -0.125 4.402 4.527 -0.001 0.000 0.299 243 F C 1.858 177.759 175.800 0.169 0.000 1.087 243 F CA 0.978 59.056 58.000 0.131 0.000 1.340 243 F CB -0.266 38.843 39.000 0.180 0.000 1.031 243 F HN -0.091 nan 8.300 nan 0.000 0.500 244 V N 0.589 120.580 119.914 0.128 0.000 2.332 244 V HA -0.333 3.794 4.120 0.011 0.000 0.248 244 V C 2.244 178.415 176.094 0.128 0.000 1.055 244 V CA 2.404 64.808 62.300 0.173 0.000 1.038 244 V CB -0.759 31.205 31.823 0.234 0.000 0.651 244 V HN 0.357 nan 8.190 nan 0.000 0.450 245 E N -0.230 120.017 120.200 0.079 0.000 2.106 245 E HA -0.161 4.196 4.350 0.011 0.000 0.192 245 E C 2.155 178.754 176.600 -0.001 0.000 0.984 245 E CA 1.315 57.749 56.400 0.057 0.000 0.806 245 E CB -0.197 29.532 29.700 0.049 0.000 0.750 245 E HN 0.574 nan 8.360 nan 0.000 0.458 246 I N 0.833 121.367 120.570 -0.059 0.000 2.286 246 I HA -0.262 3.915 4.170 0.011 0.000 0.248 246 I C 2.208 178.233 176.117 -0.153 0.000 1.115 246 I CA 1.012 62.249 61.300 -0.106 0.000 1.392 246 I CB -0.147 37.798 38.000 -0.091 0.000 1.065 246 I HN 0.102 nan 8.210 nan 0.000 0.418 247 I N 0.385 120.754 120.570 -0.335 0.000 2.252 247 I HA -0.237 3.939 4.170 0.011 0.000 0.245 247 I C 2.385 178.345 176.117 -0.262 0.000 1.102 247 I CA 1.341 62.354 61.300 -0.478 0.000 1.385 247 I CB -0.339 37.124 38.000 -0.895 0.000 1.064 247 I HN 0.196 nan 8.210 nan 0.000 0.414 248 E N 0.887 121.051 120.200 -0.059 0.000 2.153 248 E HA -0.178 4.179 4.350 0.011 0.000 0.194 248 E C 2.150 178.733 176.600 -0.027 0.000 0.988 248 E CA 1.102 57.567 56.400 0.107 0.000 0.811 248 E CB -0.122 29.685 29.700 0.177 0.000 0.746 248 E HN 0.501 nan 8.360 nan 0.000 0.466 249 A N 1.129 123.923 122.820 -0.043 0.000 2.239 249 A HA -0.070 4.256 4.320 0.011 0.000 0.209 249 A C 2.052 179.546 177.584 -0.151 0.000 1.171 249 A CA 1.254 53.273 52.037 -0.028 0.000 0.768 249 A CB -0.520 18.510 19.000 0.050 0.000 0.790 249 A HN 0.285 nan 8.150 nan 0.000 0.478 250 T N -2.620 111.717 114.554 -0.362 0.000 3.188 250 T HA 0.207 4.564 4.350 0.011 0.000 0.250 250 T C 0.643 174.796 174.700 -0.912 0.000 1.077 250 T CA -0.005 61.490 62.100 -1.008 0.000 0.967 250 T CB -0.306 68.152 68.868 -0.685 0.000 1.006 250 T HN 0.429 nan 8.240 nan 0.000 0.552 251 K N 0.000 119.897 120.400 -0.839 0.000 2.780 251 K HA 0.000 4.327 4.320 0.011 0.000 0.191 251 K CA 0.000 55.654 56.287 -1.056 0.000 0.838 251 K CB 0.000 32.109 32.500 -0.651 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543