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 2x7l_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPSS VSEPVGGTVT IKcQASQSIS SWLSWYQQKP GQPPKLLIYD DATA SEQUENCE ASNLASGVPS RFMGSGSGTE YTLTISGVQR EDAATYYcLG GYPAASYRTA DATA SEQUENCE FGGGTELEII RTVAAPSVFI FPPSDEQLKS GTASVVcLLN NFYPREAKVQ DATA SEQUENCE WKVDNALQSG NSQESVTEQD SKDSTYSLSS TLTLSKADYE KHKVYAcEVT DATA SEQUENCE HQGLSSPVTK SFNRGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.628 176.600 0.047 0.000 1.382 1 E CA 0.000 56.438 56.400 0.064 0.000 0.976 1 E CB 0.000 29.745 29.700 0.076 0.000 0.812 2 L N 2.650 123.899 121.223 0.044 0.000 2.439 2 L HA 0.561 4.898 4.340 -0.005 0.000 0.269 2 L C -0.664 176.173 176.870 -0.054 0.000 1.179 2 L CA -0.240 54.548 54.840 -0.086 0.000 0.828 2 L CB 1.397 43.365 42.059 -0.153 0.000 1.106 2 L HN 0.115 nan 8.230 nan 0.000 0.467 3 V N 5.536 125.409 119.914 -0.069 0.000 2.789 3 V HA 0.477 4.594 4.120 -0.005 0.000 0.311 3 V C -0.151 175.928 176.094 -0.024 0.000 1.073 3 V CA -0.798 61.488 62.300 -0.024 0.000 0.921 3 V CB 2.201 34.023 31.823 -0.000 0.000 1.009 3 V HN 0.709 nan 8.190 nan 0.000 0.426 4 M N 2.702 122.305 119.600 0.004 0.000 2.243 4 M HA 0.445 4.923 4.480 -0.005 0.000 0.324 4 M C -0.268 176.064 176.300 0.053 0.000 1.031 4 M CA -0.342 54.967 55.300 0.015 0.000 0.949 4 M CB 1.315 33.912 32.600 -0.006 0.000 1.615 4 M HN 0.530 nan 8.290 nan 0.000 0.430 5 T N 2.812 117.405 114.554 0.065 0.000 3.042 5 T HA 0.320 4.667 4.350 -0.005 0.000 0.356 5 T C -0.043 174.720 174.700 0.105 0.000 1.233 5 T CA -0.355 61.792 62.100 0.078 0.000 1.038 5 T CB 0.274 69.180 68.868 0.064 0.000 1.089 5 T HN 0.566 nan 8.240 nan 0.000 0.531 6 Q N 3.032 122.899 119.800 0.112 0.000 2.279 6 Q HA 0.468 4.805 4.340 -0.005 0.000 0.256 6 Q C -0.316 175.754 176.000 0.117 0.000 0.937 6 Q CA -0.372 55.517 55.803 0.143 0.000 0.933 6 Q CB 0.469 29.295 28.738 0.146 0.000 1.189 6 Q HN 0.650 nan 8.270 nan 0.000 0.417 7 T N 2.532 117.162 114.554 0.128 0.000 2.921 7 T HA 0.656 5.003 4.350 -0.005 0.000 0.297 7 T C -2.742 172.006 174.700 0.080 0.000 1.013 7 T CA -1.777 60.376 62.100 0.088 0.000 0.990 7 T CB 1.736 70.647 68.868 0.072 0.000 1.023 7 T HN 0.415 nan 8.240 nan 0.000 0.447 8 P HA 0.418 nan 4.420 nan 0.000 0.297 8 P C 0.639 177.965 177.300 0.042 0.000 1.307 8 P CA -0.566 62.558 63.100 0.041 0.000 0.773 8 P CB 0.891 32.606 31.700 0.025 0.000 1.265 9 S N -1.364 114.357 115.700 0.034 0.000 2.357 9 S HA 0.008 4.475 4.470 -0.005 0.000 0.221 9 S C 1.155 175.771 174.600 0.027 0.000 1.031 9 S CA 0.980 59.197 58.200 0.029 0.000 0.982 9 S CB -0.303 62.914 63.200 0.028 0.000 0.853 9 S HN 0.664 nan 8.310 nan 0.000 0.458 10 S N -0.571 115.146 115.700 0.029 0.000 2.627 10 S HA 0.719 5.186 4.470 -0.005 0.000 0.283 10 S C -1.564 173.053 174.600 0.028 0.000 1.127 10 S CA -0.594 57.627 58.200 0.034 0.000 0.863 10 S CB 2.030 65.251 63.200 0.035 0.000 1.121 10 S HN 0.169 nan 8.310 nan 0.000 0.479 11 V N 2.305 122.238 119.914 0.032 0.000 2.852 11 V HA 0.701 4.818 4.120 -0.005 0.000 0.300 11 V C -1.429 174.685 176.094 0.033 0.000 1.205 11 V CA -0.267 62.044 62.300 0.019 0.000 0.940 11 V CB 1.981 33.799 31.823 -0.008 0.000 1.047 11 V HN 0.984 nan 8.190 nan 0.000 0.429 12 S N 4.873 120.593 115.700 0.034 0.000 2.501 12 S HA 0.920 5.387 4.470 -0.005 0.000 0.301 12 S C -0.905 173.713 174.600 0.030 0.000 1.096 12 S CA -0.637 57.596 58.200 0.055 0.000 1.063 12 S CB 1.833 65.078 63.200 0.076 0.000 1.042 12 S HN 0.933 nan 8.310 nan 0.000 0.494 13 E N 1.750 121.966 120.200 0.028 0.000 2.381 13 E HA 0.415 4.762 4.350 -0.005 0.000 0.286 13 E C -3.028 173.564 176.600 -0.014 0.000 0.960 13 E CA -1.552 54.846 56.400 -0.003 0.000 0.793 13 E CB 1.737 31.416 29.700 -0.034 0.000 1.225 13 E HN 0.290 nan 8.360 nan 0.000 0.420 14 P HA 0.116 nan 4.420 nan 0.000 0.274 14 P C -0.272 176.996 177.300 -0.053 0.000 1.256 14 P CA -0.450 62.626 63.100 -0.040 0.000 0.795 14 P CB 0.563 32.244 31.700 -0.030 0.000 1.038 15 V N 0.750 120.628 119.914 -0.061 0.000 2.655 15 V HA 0.306 4.423 4.120 -0.005 0.000 0.300 15 V C 1.769 177.831 176.094 -0.053 0.000 1.044 15 V CA 1.957 64.222 62.300 -0.059 0.000 1.095 15 V CB -0.436 31.352 31.823 -0.058 0.000 0.952 15 V HN 1.097 nan 8.190 nan 0.000 0.485 16 G N 3.911 112.676 108.800 -0.058 0.000 2.399 16 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.216 16 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.216 16 G C 0.745 175.605 174.900 -0.067 0.000 1.096 16 G CA 0.088 45.154 45.100 -0.057 0.000 0.650 16 G HN 1.451 nan 8.290 nan 0.000 0.512 17 G N 0.667 109.429 108.800 -0.063 0.000 2.568 17 G HA2 0.488 4.445 3.960 -0.005 0.000 0.231 17 G HA3 0.488 4.445 3.960 -0.005 0.000 0.231 17 G C 0.462 175.308 174.900 -0.091 0.000 1.261 17 G CA 1.667 46.727 45.100 -0.066 0.000 0.855 17 G HN 1.643 nan 8.290 nan 0.000 0.576 18 T N -1.402 113.096 114.554 -0.093 0.000 2.823 18 T HA 0.598 4.945 4.350 -0.005 0.000 0.279 18 T C -0.311 174.311 174.700 -0.131 0.000 0.998 18 T CA -0.775 61.251 62.100 -0.123 0.000 0.994 18 T CB 1.597 70.393 68.868 -0.121 0.000 0.960 18 T HN 0.537 nan 8.240 nan 0.000 0.448 19 V N 3.473 123.280 119.914 -0.178 0.000 2.667 19 V HA 0.781 4.898 4.120 -0.005 0.000 0.308 19 V C 0.318 176.287 176.094 -0.210 0.000 1.048 19 V CA -0.974 61.215 62.300 -0.186 0.000 0.928 19 V CB 1.848 33.544 31.823 -0.212 0.000 1.004 19 V HN 1.174 nan 8.190 nan 0.000 0.444 20 T N 1.172 115.622 114.554 -0.173 0.000 2.906 20 T HA 0.767 5.114 4.350 -0.005 0.000 0.302 20 T C -0.936 173.680 174.700 -0.140 0.000 1.002 20 T CA -0.351 61.650 62.100 -0.165 0.000 0.988 20 T CB 0.733 69.534 68.868 -0.112 0.000 0.972 20 T HN 0.296 nan 8.240 nan 0.000 0.447 21 I N 2.532 122.981 120.570 -0.202 0.000 2.377 21 I HA 0.553 4.720 4.170 -0.005 0.000 0.293 21 I C 0.129 176.269 176.117 0.039 0.000 0.987 21 I CA -0.768 60.481 61.300 -0.085 0.000 1.185 21 I CB 1.631 39.600 38.000 -0.051 0.000 1.341 21 I HN 0.465 nan 8.210 nan 0.000 0.455 22 K N 5.346 125.855 120.400 0.182 0.000 2.221 22 K HA 0.605 4.922 4.320 -0.005 0.000 0.258 22 K C -1.817 174.993 176.600 0.350 0.000 0.944 22 K CA -0.323 56.117 56.287 0.255 0.000 0.823 22 K CB 1.770 34.350 32.500 0.134 0.000 1.113 22 K HN 0.738 nan 8.250 nan 0.000 0.431 23 c N 3.273 122.121 118.600 0.412 0.000 2.369 23 c HA 0.328 4.895 4.570 -0.005 0.000 0.322 23 c C -0.542 173.710 174.090 0.270 0.000 1.258 23 c CA -0.631 55.874 56.329 0.293 0.000 1.487 23 c CB 1.155 43.760 42.510 0.160 0.000 2.165 23 c HN 0.809 nan 8.230 nan 0.000 0.483 24 Q N 2.620 122.525 119.800 0.174 0.000 2.425 24 Q HA 0.612 4.949 4.340 -0.005 0.000 0.254 24 Q C -0.185 175.883 176.000 0.112 0.000 1.032 24 Q CA -0.041 55.846 55.803 0.140 0.000 0.798 24 Q CB 1.031 29.824 28.738 0.091 0.000 1.210 24 Q HN 0.863 nan 8.270 nan 0.000 0.491 25 A N 2.802 125.716 122.820 0.157 0.000 2.511 25 A HA 0.215 4.532 4.320 -0.005 0.000 0.242 25 A C 0.949 178.546 177.584 0.022 0.000 1.069 25 A CA 0.574 52.664 52.037 0.087 0.000 0.763 25 A CB 0.410 19.526 19.000 0.193 0.000 1.001 25 A HN 0.858 nan 8.150 nan 0.000 0.498 26 S N 1.165 116.840 115.700 -0.042 0.000 2.528 26 S HA 0.143 4.610 4.470 -0.005 0.000 0.219 26 S C 0.735 175.284 174.600 -0.084 0.000 0.985 26 S CA 1.025 59.196 58.200 -0.049 0.000 0.914 26 S CB -0.199 62.970 63.200 -0.052 0.000 0.776 26 S HN 0.815 nan 8.310 nan 0.000 0.526 27 Q N -0.754 118.952 119.800 -0.156 0.000 2.893 27 Q HA 0.442 4.779 4.340 -0.005 0.000 0.331 27 Q C 1.071 177.016 176.000 -0.091 0.000 0.893 27 Q CA 0.106 55.806 55.803 -0.172 0.000 0.783 27 Q CB 1.241 29.720 28.738 -0.432 0.000 1.440 27 Q HN 0.209 nan 8.270 nan 0.000 0.508 28 S N 0.547 116.264 115.700 0.030 0.000 2.470 28 S HA -0.262 4.205 4.470 -0.005 0.000 0.255 28 S C 0.591 175.288 174.600 0.162 0.000 1.058 28 S CA 1.564 59.846 58.200 0.135 0.000 1.310 28 S CB -0.878 62.460 63.200 0.230 0.000 1.222 28 S HN 0.674 nan 8.310 nan 0.000 0.431 29 I N 1.424 122.151 120.570 0.262 0.000 8.141 29 I HA -0.226 3.941 4.170 -0.005 0.000 0.126 29 I C 0.940 177.171 176.117 0.189 0.000 1.794 29 I CA 0.096 61.577 61.300 0.302 0.000 2.140 29 I CB -1.494 36.599 38.000 0.156 0.000 3.671 29 I HN 0.472 nan 8.210 nan 0.000 0.200 30 S N 3.337 119.017 115.700 -0.034 0.000 2.303 30 S HA 0.017 4.484 4.470 -0.005 0.000 0.170 30 S C 1.242 175.844 174.600 0.003 0.000 1.226 30 S CA 0.820 58.950 58.200 -0.117 0.000 1.750 30 S CB 0.021 62.986 63.200 -0.391 0.000 0.714 30 S HN 0.730 nan 8.310 nan 0.000 0.383 31 S N 0.266 115.900 115.700 -0.110 0.000 2.614 31 S HA 0.182 4.649 4.470 -0.005 0.000 0.230 31 S C -0.014 174.698 174.600 0.185 0.000 0.952 31 S CA -0.357 57.869 58.200 0.043 0.000 0.949 31 S CB -0.381 62.822 63.200 0.005 0.000 0.786 31 S HN 0.466 nan 8.310 nan 0.000 0.478 32 W N 2.116 123.432 121.300 0.026 0.000 3.168 32 W HA 0.269 4.926 4.660 -0.005 0.000 0.332 32 W C 0.013 176.471 176.519 -0.102 0.000 1.193 32 W CA -0.462 56.895 57.345 0.020 0.000 1.746 32 W CB -0.159 29.344 29.460 0.073 0.000 0.907 32 W HN 0.214 nan 8.180 nan 0.000 0.726 33 L N 0.922 122.195 121.223 0.082 0.000 2.431 33 L HA 0.498 4.835 4.340 -0.005 0.000 0.266 33 L C -0.347 176.455 176.870 -0.113 0.000 0.978 33 L CA -0.301 54.431 54.840 -0.180 0.000 0.822 33 L CB 1.733 43.456 42.059 -0.561 0.000 1.310 33 L HN -0.216 nan 8.230 nan 0.000 0.409 34 S N 1.663 117.229 115.700 -0.224 0.000 2.549 34 S HA 0.667 5.134 4.470 -0.005 0.000 0.280 34 S C -1.697 172.613 174.600 -0.483 0.000 1.109 34 S CA -0.694 57.370 58.200 -0.228 0.000 0.905 34 S CB 1.047 64.188 63.200 -0.099 0.000 1.081 34 S HN 0.555 nan 8.310 nan 0.000 0.477 35 W N 1.195 122.285 121.300 -0.350 0.000 2.529 35 W HA 0.670 5.327 4.660 -0.005 0.000 0.321 35 W C -1.269 174.965 176.519 -0.475 0.000 1.047 35 W CA -0.528 56.681 57.345 -0.227 0.000 1.216 35 W CB 1.133 30.595 29.460 0.003 0.000 1.357 35 W HN 0.660 nan 8.180 nan 0.000 0.489 36 Y N 1.276 121.855 120.300 0.465 0.000 2.425 36 Y HA 0.327 4.874 4.550 -0.005 0.000 0.344 36 Y C -0.057 175.961 175.900 0.197 0.000 0.969 36 Y CA -1.440 56.828 58.100 0.279 0.000 1.052 36 Y CB 1.846 40.432 38.460 0.210 0.000 1.215 36 Y HN 0.302 nan 8.280 nan 0.000 0.451 37 Q N 3.297 123.147 119.800 0.082 0.000 2.271 37 Q HA 0.333 4.670 4.340 -0.005 0.000 0.258 37 Q C -1.292 174.629 176.000 -0.131 0.000 0.936 37 Q CA -0.752 54.830 55.803 -0.370 0.000 0.909 37 Q CB 1.629 30.116 28.738 -0.418 0.000 1.253 37 Q HN 0.818 nan 8.270 nan 0.000 0.440 38 Q N 4.235 123.957 119.800 -0.131 0.000 2.397 38 Q HA 0.286 4.623 4.340 -0.005 0.000 0.260 38 Q C -1.365 174.617 176.000 -0.030 0.000 1.002 38 Q CA -0.422 55.368 55.803 -0.021 0.000 0.716 38 Q CB 1.246 30.026 28.738 0.072 0.000 1.258 38 Q HN 0.556 nan 8.270 nan 0.000 0.477 39 K N 3.646 124.024 120.400 -0.037 0.000 2.258 39 K HA 0.294 4.611 4.320 -0.005 0.000 0.264 39 K C -2.220 174.379 176.600 -0.002 0.000 1.007 39 K CA -1.455 54.822 56.287 -0.016 0.000 0.941 39 K CB 0.512 33.002 32.500 -0.016 0.000 0.966 39 K HN 0.446 nan 8.250 nan 0.000 0.480 40 P HA -0.047 nan 4.420 nan 0.000 0.265 40 P C -0.027 177.274 177.300 0.001 0.000 1.193 40 P CA 0.278 63.386 63.100 0.013 0.000 0.765 40 P CB 0.412 32.126 31.700 0.023 0.000 0.823 41 G N 1.794 110.591 108.800 -0.004 0.000 2.372 41 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.297 41 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.297 41 G C -0.281 174.607 174.900 -0.019 0.000 1.005 41 G CA 0.078 45.170 45.100 -0.013 0.000 1.173 41 G HN 0.764 nan 8.290 nan 0.000 0.511 42 Q N -0.577 119.206 119.800 -0.028 0.000 2.479 42 Q HA 0.403 4.740 4.340 -0.005 0.000 0.276 42 Q C -2.746 173.225 176.000 -0.048 0.000 0.989 42 Q CA -1.629 54.155 55.803 -0.032 0.000 0.864 42 Q CB 2.977 31.701 28.738 -0.024 0.000 1.444 42 Q HN 0.247 nan 8.270 nan 0.000 0.388 43 P HA 0.304 nan 4.420 nan 0.000 0.279 43 P C -2.592 174.667 177.300 -0.069 0.000 1.239 43 P CA -1.245 61.809 63.100 -0.077 0.000 0.789 43 P CB -0.012 31.646 31.700 -0.068 0.000 0.933 44 P HA 0.054 nan 4.420 nan 0.000 0.267 44 P C -0.056 177.260 177.300 0.026 0.000 1.195 44 P CA 0.431 63.498 63.100 -0.055 0.000 0.773 44 P CB 0.348 31.949 31.700 -0.166 0.000 0.837 45 K N 2.361 122.825 120.400 0.107 0.000 2.292 45 K HA 0.358 4.675 4.320 -0.005 0.000 0.257 45 K C -0.791 175.975 176.600 0.277 0.000 0.940 45 K CA -1.023 55.340 56.287 0.126 0.000 0.811 45 K CB 1.110 33.626 32.500 0.026 0.000 1.120 45 K HN 0.399 nan 8.250 nan 0.000 0.428 46 L N 5.645 127.053 121.223 0.308 0.000 2.360 46 L HA 0.131 4.468 4.340 -0.005 0.000 0.276 46 L C 0.499 177.392 176.870 0.037 0.000 1.121 46 L CA 0.252 55.208 54.840 0.193 0.000 0.845 46 L CB 0.396 42.600 42.059 0.242 0.000 1.143 46 L HN 0.733 nan 8.230 nan 0.000 0.452 47 L N 5.383 126.581 121.223 -0.042 0.000 2.453 47 L HA 0.319 4.656 4.340 -0.005 0.000 0.190 47 L C -0.049 176.842 176.870 0.034 0.000 1.093 47 L CA -0.117 54.681 54.840 -0.070 0.000 0.834 47 L CB -0.030 41.938 42.059 -0.150 0.000 1.090 47 L HN 0.417 nan 8.230 nan 0.000 0.489 48 I N 0.266 120.881 120.570 0.074 0.000 2.465 48 I HA 0.310 4.478 4.170 -0.005 0.000 0.291 48 I C -0.940 175.231 176.117 0.090 0.000 1.014 48 I CA -0.680 60.671 61.300 0.085 0.000 1.093 48 I CB 1.568 39.687 38.000 0.198 0.000 1.267 48 I HN 0.072 nan 8.210 nan 0.000 0.431 49 Y N 2.032 122.369 120.300 0.063 0.000 2.630 49 Y HA 0.531 5.078 4.550 -0.005 0.000 0.337 49 Y C 0.142 176.102 175.900 0.099 0.000 1.051 49 Y CA -1.392 56.741 58.100 0.056 0.000 1.121 49 Y CB 0.614 39.111 38.460 0.063 0.000 1.299 49 Y HN 0.561 nan 8.280 nan 0.000 0.498 50 D N 1.202 121.757 120.400 0.258 0.000 2.706 50 D HA -0.299 4.339 4.640 -0.005 0.000 0.230 50 D C 1.304 177.647 176.300 0.071 0.000 1.184 50 D CA 1.589 55.702 54.000 0.189 0.000 0.628 50 D CB -1.027 39.934 40.800 0.268 0.000 1.019 50 D HN 1.314 nan 8.370 nan 0.000 0.415 51 A N -0.932 121.947 122.820 0.099 0.000 4.488 51 A HA -0.414 3.903 4.320 -0.005 0.000 0.251 51 A C 1.771 179.453 177.584 0.163 0.000 0.621 51 A CA 3.168 55.314 52.037 0.182 0.000 1.120 51 A CB -1.721 17.448 19.000 0.282 0.000 1.151 51 A HN 1.199 nan 8.150 nan 0.000 0.664 52 S N -1.332 114.379 115.700 0.018 0.000 2.817 52 S HA 0.263 4.730 4.470 -0.005 0.000 0.262 52 S C -0.175 174.354 174.600 -0.117 0.000 1.051 52 S CA 0.159 58.351 58.200 -0.014 0.000 1.185 52 S CB -0.287 62.917 63.200 0.007 0.000 1.152 52 S HN 0.835 nan 8.310 nan 0.000 0.653 53 N N 2.796 121.303 118.700 -0.322 0.000 2.362 53 N HA 0.535 5.272 4.740 -0.005 0.000 0.298 53 N C -0.985 174.247 175.510 -0.463 0.000 1.048 53 N CA -0.764 52.024 53.050 -0.436 0.000 0.858 53 N CB 2.181 40.298 38.487 -0.617 0.000 1.218 53 N HN 0.247 nan 8.380 nan 0.000 0.488 54 L N -0.593 120.559 121.223 -0.119 0.000 2.326 54 L HA 0.694 5.031 4.340 -0.005 0.000 0.278 54 L C 0.641 177.643 176.870 0.220 0.000 1.092 54 L CA -0.785 54.078 54.840 0.038 0.000 0.810 54 L CB 0.210 42.310 42.059 0.069 0.000 1.153 54 L HN 0.601 nan 8.230 nan 0.000 0.439 55 A N 2.492 125.476 122.820 0.272 0.000 2.429 55 A HA 0.453 4.770 4.320 -0.005 0.000 0.242 55 A C 0.718 178.386 177.584 0.139 0.000 1.088 55 A CA -0.195 51.995 52.037 0.255 0.000 0.784 55 A CB -0.240 18.858 19.000 0.164 0.000 1.038 55 A HN 0.883 nan 8.150 nan 0.000 0.501 56 S N -0.581 115.177 115.700 0.097 0.000 2.572 56 S HA 0.461 4.928 4.470 -0.005 0.000 0.279 56 S C 1.490 176.117 174.600 0.046 0.000 1.341 56 S CA 0.793 59.033 58.200 0.066 0.000 1.043 56 S CB 0.778 64.006 63.200 0.047 0.000 0.887 56 S HN 2.131 nan 8.310 nan 0.000 0.516 57 G N 1.474 110.299 108.800 0.042 0.000 2.454 57 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.225 57 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.225 57 G C 0.175 175.094 174.900 0.032 0.000 1.138 57 G CA -0.027 45.092 45.100 0.032 0.000 0.667 57 G HN 0.878 nan 8.290 nan 0.000 0.512 58 V N 4.470 124.395 119.914 0.019 0.000 2.557 58 V HA 0.361 4.479 4.120 -0.005 0.000 0.301 58 V C -0.809 175.335 176.094 0.083 0.000 1.026 58 V CA -0.183 62.111 62.300 -0.011 0.000 1.137 58 V CB 0.498 32.275 31.823 -0.076 0.000 0.917 58 V HN 0.495 nan 8.190 nan 0.000 0.484 59 P HA 0.190 nan 4.420 nan 0.000 0.277 59 P C 0.946 178.397 177.300 0.251 0.000 1.240 59 P CA -0.298 62.926 63.100 0.207 0.000 0.798 59 P CB 1.115 32.950 31.700 0.225 0.000 0.979 60 S N 3.237 119.019 115.700 0.136 0.000 2.400 60 S HA -0.295 4.172 4.470 -0.005 0.000 0.234 60 S C 1.673 176.307 174.600 0.057 0.000 1.049 60 S CA 1.548 59.800 58.200 0.086 0.000 1.039 60 S CB -1.119 62.108 63.200 0.044 0.000 0.856 60 S HN 0.680 nan 8.310 nan 0.000 0.465 61 R N 0.421 120.931 120.500 0.017 0.000 2.303 61 R HA 0.050 4.387 4.340 -0.005 0.000 0.225 61 R C -0.388 175.741 176.300 -0.284 0.000 1.114 61 R CA 0.609 56.622 56.100 -0.146 0.000 1.007 61 R CB -0.715 29.453 30.300 -0.221 0.000 0.861 61 R HN 0.433 nan 8.270 nan 0.000 0.471 62 F N 1.507 121.436 119.950 -0.034 0.000 2.411 62 F HA 0.417 4.941 4.527 -0.005 0.000 0.355 62 F C 0.122 175.878 175.800 -0.074 0.000 1.117 62 F CA -0.688 57.279 58.000 -0.054 0.000 1.139 62 F CB 1.467 40.463 39.000 -0.006 0.000 1.120 62 F HN -0.118 nan 8.300 nan 0.000 0.493 63 M N 2.568 122.167 119.600 -0.001 0.000 2.327 63 M HA 0.571 5.048 4.480 -0.005 0.000 0.298 63 M C -0.154 176.085 176.300 -0.101 0.000 1.065 63 M CA -0.283 54.990 55.300 -0.045 0.000 0.916 63 M CB 2.465 35.020 32.600 -0.076 0.000 1.630 63 M HN 0.636 nan 8.290 nan 0.000 0.442 64 G N 0.741 109.511 108.800 -0.049 0.000 2.448 64 G HA2 0.847 4.804 3.960 -0.005 0.000 0.324 64 G HA3 0.847 4.804 3.960 -0.005 0.000 0.324 64 G C -1.220 173.708 174.900 0.047 0.000 1.203 64 G CA -0.393 44.699 45.100 -0.013 0.000 0.954 64 G HN 0.800 nan 8.290 nan 0.000 0.480 65 S N -0.489 115.284 115.700 0.123 0.000 2.655 65 S HA 0.898 5.365 4.470 -0.005 0.000 0.266 65 S C -0.564 174.158 174.600 0.203 0.000 1.149 65 S CA 0.077 58.348 58.200 0.118 0.000 0.818 65 S CB 1.508 64.728 63.200 0.033 0.000 1.130 65 S HN 2.339 nan 8.310 nan 0.000 0.476 66 G N 0.028 108.871 108.800 0.072 0.000 2.473 66 G HA2 0.513 4.470 3.960 -0.005 0.000 0.298 66 G HA3 0.513 4.470 3.960 -0.005 0.000 0.298 66 G C -1.449 173.310 174.900 -0.235 0.000 1.575 66 G CA -0.445 44.559 45.100 -0.160 0.000 0.846 66 G HN 1.006 nan 8.290 nan 0.000 0.585 67 S N 0.635 116.129 115.700 -0.343 0.000 2.252 67 S HA 0.537 5.004 4.470 -0.005 0.000 0.187 67 S C 1.281 175.727 174.600 -0.256 0.000 1.587 67 S CA 0.673 58.740 58.200 -0.221 0.000 1.215 67 S CB 0.622 63.744 63.200 -0.130 0.000 1.085 67 S HN 2.347 nan 8.310 nan 0.000 0.466 68 G N 2.724 111.384 108.800 -0.234 0.000 3.718 68 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.224 68 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.224 68 G C 0.955 175.789 174.900 -0.110 0.000 1.328 68 G CA 1.372 46.398 45.100 -0.122 0.000 0.974 68 G HN 0.629 nan 8.290 nan 0.000 0.579 69 T N 0.866 115.314 114.554 -0.176 0.000 3.087 69 T HA 0.337 4.684 4.350 -0.005 0.000 0.283 69 T C -0.152 174.498 174.700 -0.083 0.000 0.956 69 T CA 0.711 62.790 62.100 -0.035 0.000 0.894 69 T CB 0.136 69.014 68.868 0.017 0.000 1.160 69 T HN 0.467 nan 8.240 nan 0.000 0.532 70 E N 1.281 121.286 120.200 -0.325 0.000 2.165 70 E HA 0.372 4.720 4.350 -0.005 0.000 0.266 70 E C -1.669 174.695 176.600 -0.394 0.000 0.889 70 E CA -0.507 55.781 56.400 -0.187 0.000 0.756 70 E CB 1.791 31.431 29.700 -0.101 0.000 1.131 70 E HN 0.395 nan 8.360 nan 0.000 0.411 71 Y N 0.373 120.770 120.300 0.161 0.000 2.409 71 Y HA 0.330 4.877 4.550 -0.005 0.000 0.343 71 Y C 0.476 176.595 175.900 0.366 0.000 0.973 71 Y CA -0.870 57.388 58.100 0.264 0.000 1.064 71 Y CB 2.282 40.918 38.460 0.293 0.000 1.207 71 Y HN 0.304 nan 8.280 nan 0.000 0.452 72 T N 1.417 116.195 114.554 0.374 0.000 2.841 72 T HA 0.561 4.908 4.350 -0.005 0.000 0.285 72 T C -1.499 173.052 174.700 -0.248 0.000 0.991 72 T CA -0.774 61.384 62.100 0.097 0.000 0.966 72 T CB 1.144 70.013 68.868 0.002 0.000 0.962 72 T HN 0.448 nan 8.240 nan 0.000 0.438 73 L N 3.697 124.442 121.223 -0.797 0.000 2.275 73 L HA 0.670 5.007 4.340 -0.005 0.000 0.288 73 L C -0.275 176.271 176.870 -0.540 0.000 1.046 73 L CA 0.168 54.383 54.840 -1.042 0.000 0.805 73 L CB 1.334 42.302 42.059 -1.817 0.000 1.193 73 L HN 0.923 nan 8.230 nan 0.000 0.426 74 T N 6.711 121.039 114.554 -0.377 0.000 3.064 74 T HA 0.463 4.810 4.350 -0.005 0.000 0.367 74 T C -0.176 174.341 174.700 -0.305 0.000 1.202 74 T CA -0.152 61.778 62.100 -0.283 0.000 1.133 74 T CB -0.209 68.542 68.868 -0.195 0.000 1.074 74 T HN 0.368 nan 8.240 nan 0.000 0.519 75 I N 2.837 123.173 120.570 -0.390 0.000 2.363 75 I HA 0.231 4.398 4.170 -0.005 0.000 0.292 75 I C 1.524 177.422 176.117 -0.365 0.000 1.075 75 I CA -0.190 60.785 61.300 -0.542 0.000 1.333 75 I CB 0.635 38.217 38.000 -0.697 0.000 1.415 75 I HN 0.583 nan 8.210 nan 0.000 0.502 76 S N 5.238 120.748 115.700 -0.317 0.000 2.269 76 S HA 0.097 4.564 4.470 -0.005 0.000 0.167 76 S C 1.382 175.868 174.600 -0.190 0.000 1.319 76 S CA 0.313 58.389 58.200 -0.208 0.000 2.086 76 S CB -0.945 62.161 63.200 -0.157 0.000 0.582 76 S HN 0.728 nan 8.310 nan 0.000 0.360 77 G N 2.767 111.474 108.800 -0.155 0.000 2.789 77 G HA2 0.404 4.361 3.960 -0.005 0.000 0.281 77 G HA3 0.404 4.361 3.960 -0.005 0.000 0.281 77 G C 0.244 175.064 174.900 -0.134 0.000 0.708 77 G CA 0.029 45.057 45.100 -0.121 0.000 2.067 77 G HN 1.158 nan 8.290 nan 0.000 0.554 78 V N 0.815 120.641 119.914 -0.146 0.000 2.720 78 V HA 0.222 4.340 4.120 -0.005 0.000 0.307 78 V C -0.006 176.040 176.094 -0.080 0.000 1.071 78 V CA -0.167 62.052 62.300 -0.136 0.000 1.199 78 V CB 0.532 32.276 31.823 -0.131 0.000 0.900 78 V HN 0.628 nan 8.190 nan 0.000 0.494 79 Q N 3.150 122.920 119.800 -0.050 0.000 2.359 79 Q HA 0.477 4.814 4.340 -0.005 0.000 0.275 79 Q C 0.774 176.772 176.000 -0.005 0.000 1.082 79 Q CA -0.998 54.793 55.803 -0.020 0.000 0.849 79 Q CB 2.223 30.962 28.738 0.000 0.000 1.377 79 Q HN 0.765 nan 8.270 nan 0.000 0.452 80 R N 0.933 121.425 120.500 -0.014 0.000 2.119 80 R HA -0.230 4.107 4.340 -0.005 0.000 0.246 80 R C 2.018 178.321 176.300 0.005 0.000 1.146 80 R CA 2.279 58.366 56.100 -0.023 0.000 0.962 80 R CB 0.055 30.331 30.300 -0.041 0.000 0.863 80 R HN 0.674 nan 8.270 nan 0.000 0.442 81 E N 0.712 120.931 120.200 0.031 0.000 2.049 81 E HA -0.247 4.100 4.350 -0.005 0.000 0.198 81 E C 1.074 177.738 176.600 0.106 0.000 1.007 81 E CA 1.577 58.011 56.400 0.058 0.000 0.809 81 E CB -0.691 29.051 29.700 0.070 0.000 0.749 81 E HN 0.379 nan 8.360 nan 0.000 0.450 82 D N 2.073 122.571 120.400 0.163 0.000 2.362 82 D HA -0.086 4.551 4.640 -0.005 0.000 0.215 82 D C 0.473 176.947 176.300 0.290 0.000 0.978 82 D CA 1.212 55.385 54.000 0.289 0.000 0.921 82 D CB -0.467 40.482 40.800 0.248 0.000 0.895 82 D HN 0.319 nan 8.370 nan 0.000 0.494 83 A N 0.444 123.360 122.820 0.159 0.000 2.505 83 A HA 0.465 4.783 4.320 -0.005 0.000 0.271 83 A C 0.519 178.185 177.584 0.138 0.000 1.112 83 A CA 0.567 52.686 52.037 0.137 0.000 0.781 83 A CB -0.077 18.954 19.000 0.052 0.000 1.059 83 A HN 0.267 nan 8.150 nan 0.000 0.508 84 A N 1.878 124.815 122.820 0.195 0.000 2.456 84 A HA 0.698 5.015 4.320 -0.005 0.000 0.294 84 A C -0.146 177.514 177.584 0.127 0.000 1.057 84 A CA 0.154 52.242 52.037 0.085 0.000 0.623 84 A CB -0.133 18.826 19.000 -0.069 0.000 1.338 84 A HN 1.833 nan 8.150 nan 0.000 0.464 85 T N -0.661 113.906 114.554 0.022 0.000 2.909 85 T HA 0.694 5.042 4.350 -0.005 0.000 0.286 85 T C -1.221 173.435 174.700 -0.074 0.000 1.002 85 T CA 0.017 62.139 62.100 0.036 0.000 1.074 85 T CB 0.285 69.145 68.868 -0.013 0.000 0.984 85 T HN 0.611 nan 8.240 nan 0.000 0.495 86 Y N 2.063 122.332 120.300 -0.051 0.000 2.425 86 Y HA 0.592 5.139 4.550 -0.005 0.000 0.344 86 Y C -0.749 175.177 175.900 0.042 0.000 0.969 86 Y CA -0.884 57.295 58.100 0.132 0.000 1.052 86 Y CB 1.789 40.376 38.460 0.213 0.000 1.215 86 Y HN 0.669 nan 8.280 nan 0.000 0.451 87 Y N 1.208 121.785 120.300 0.462 0.000 2.536 87 Y HA 0.621 5.168 4.550 -0.005 0.000 0.347 87 Y C -0.169 175.948 175.900 0.362 0.000 1.000 87 Y CA -1.301 57.025 58.100 0.378 0.000 1.051 87 Y CB 1.761 40.370 38.460 0.249 0.000 1.259 87 Y HN 0.738 nan 8.280 nan 0.000 0.468 88 c N 2.011 120.743 118.600 0.219 0.000 2.493 88 c HA 0.894 5.461 4.570 -0.005 0.000 0.326 88 c C -1.126 172.935 174.090 -0.049 0.000 1.200 88 c CA -1.039 55.069 56.329 -0.368 0.000 1.739 88 c CB 0.684 42.434 42.510 -1.267 0.000 2.300 88 c HN 0.826 nan 8.230 nan 0.000 0.500 89 L N 3.300 124.424 121.223 -0.165 0.000 2.349 89 L HA 0.846 5.183 4.340 -0.005 0.000 0.278 89 L C 0.051 176.746 176.870 -0.292 0.000 0.996 89 L CA 0.104 54.791 54.840 -0.256 0.000 0.825 89 L CB 1.410 43.357 42.059 -0.185 0.000 1.243 89 L HN 1.170 nan 8.230 nan 0.000 0.412 90 G N 2.518 111.142 108.800 -0.293 0.000 2.461 90 G HA2 0.714 4.671 3.960 -0.005 0.000 0.323 90 G HA3 0.714 4.671 3.960 -0.005 0.000 0.323 90 G C -0.273 174.539 174.900 -0.146 0.000 1.229 90 G CA -0.143 44.824 45.100 -0.223 0.000 0.941 90 G HN 1.284 nan 8.290 nan 0.000 0.477 91 G N -0.086 108.694 108.800 -0.032 0.000 2.466 91 G HA2 0.210 4.167 3.960 -0.005 0.000 0.316 91 G HA3 0.210 4.167 3.960 -0.005 0.000 0.316 91 G C -1.551 173.130 174.900 -0.365 0.000 1.270 91 G CA -0.491 44.612 45.100 0.005 0.000 0.982 91 G HN 1.263 nan 8.290 nan 0.000 0.506 92 Y N 0.877 120.798 120.300 -0.632 0.000 2.462 92 Y HA 0.618 5.166 4.550 -0.005 0.000 0.346 92 Y C -1.636 174.017 175.900 -0.411 0.000 0.976 92 Y CA -1.744 55.869 58.100 -0.812 0.000 1.044 92 Y CB 2.478 40.224 38.460 -1.189 0.000 1.230 92 Y HN 0.307 nan 8.280 nan 0.000 0.455 93 P HA -0.100 nan 4.420 nan 0.000 0.218 93 P C 0.407 177.571 177.300 -0.226 0.000 1.149 93 P CA 1.765 64.629 63.100 -0.393 0.000 0.817 93 P CB 0.035 31.471 31.700 -0.440 0.000 0.785 94 A N -0.741 121.989 122.820 -0.149 0.000 2.088 94 A HA 0.381 4.698 4.320 -0.005 0.000 0.218 94 A C 1.046 178.605 177.584 -0.042 0.000 1.420 94 A CA 0.589 52.622 52.037 -0.007 0.000 1.371 94 A CB -1.888 17.212 19.000 0.167 0.000 0.788 94 A HN 0.315 nan 8.150 nan 0.000 0.575 95 A N -0.466 122.291 122.820 -0.104 0.000 5.920 95 A HA -0.252 4.066 4.320 -0.005 0.000 0.295 95 A C 1.921 179.286 177.584 -0.366 0.000 1.933 95 A CA 1.714 53.655 52.037 -0.160 0.000 0.728 95 A CB -1.879 17.063 19.000 -0.097 0.000 1.235 95 A HN 1.908 nan 8.150 nan 0.000 0.386 96 S N -1.283 114.144 115.700 -0.455 0.000 2.481 96 S HA 0.013 4.480 4.470 -0.005 0.000 0.231 96 S C 1.154 175.693 174.600 -0.102 0.000 0.996 96 S CA 1.862 59.934 58.200 -0.214 0.000 0.942 96 S CB -0.565 62.549 63.200 -0.143 0.000 0.768 96 S HN 1.657 nan 8.310 nan 0.000 0.520 97 Y N -0.734 119.579 120.300 0.021 0.000 2.531 97 Y HA 0.692 5.239 4.550 -0.005 0.000 0.249 97 Y C 1.027 176.915 175.900 -0.020 0.000 1.168 97 Y CA -0.498 57.608 58.100 0.009 0.000 1.226 97 Y CB -0.646 37.829 38.460 0.026 0.000 1.177 97 Y HN 0.402 nan 8.280 nan 0.000 0.527 98 R N 0.394 120.952 120.500 0.098 0.000 3.840 98 R HA -0.237 4.100 4.340 -0.005 0.000 0.475 98 R C -0.151 176.190 176.300 0.068 0.000 0.241 98 R CA 1.479 57.592 56.100 0.022 0.000 1.492 98 R CB -2.286 28.007 30.300 -0.012 0.000 1.021 98 R HN 0.684 nan 8.270 nan 0.000 0.556 99 T N -0.470 114.045 114.554 -0.065 0.000 2.841 99 T HA 0.834 5.181 4.350 -0.005 0.000 0.283 99 T C -0.448 174.147 174.700 -0.175 0.000 1.000 99 T CA 0.645 62.655 62.100 -0.150 0.000 0.977 99 T CB 1.067 69.766 68.868 -0.282 0.000 0.979 99 T HN 2.118 nan 8.240 nan 0.000 0.446 100 A N 3.767 126.465 122.820 -0.204 0.000 2.469 100 A HA 0.852 5.170 4.320 -0.005 0.000 0.299 100 A C -1.358 176.068 177.584 -0.263 0.000 1.098 100 A CA -0.736 51.197 52.037 -0.172 0.000 0.737 100 A CB 1.092 20.056 19.000 -0.060 0.000 1.312 100 A HN 0.782 nan 8.150 nan 0.000 0.414 101 F N 0.557 120.491 119.950 -0.026 0.000 2.397 101 F HA 0.467 4.991 4.527 -0.005 0.000 0.331 101 F C 1.740 177.572 175.800 0.052 0.000 1.090 101 F CA 0.678 58.682 58.000 0.007 0.000 1.065 101 F CB 2.007 41.004 39.000 -0.006 0.000 1.184 101 F HN 0.759 nan 8.300 nan 0.000 0.499 102 G N 1.090 110.113 108.800 0.373 0.000 2.446 102 G HA2 0.120 4.077 3.960 -0.005 0.000 0.217 102 G HA3 0.120 4.077 3.960 -0.005 0.000 0.217 102 G C 1.288 176.332 174.900 0.240 0.000 1.168 102 G CA 0.761 46.005 45.100 0.239 0.000 0.771 102 G HN 1.337 nan 8.290 nan 0.000 0.551 103 G N -2.003 107.010 108.800 0.356 0.000 2.163 103 G HA2 0.393 4.350 3.960 -0.005 0.000 0.213 103 G HA3 0.393 4.350 3.960 -0.005 0.000 0.213 103 G C 0.890 175.838 174.900 0.080 0.000 0.991 103 G CA 0.500 45.751 45.100 0.251 0.000 0.653 103 G HN 2.226 nan 8.290 nan 0.000 0.518 104 G N -2.076 106.604 108.800 -0.200 0.000 2.712 104 G HA2 0.473 4.430 3.960 -0.005 0.000 0.686 104 G HA3 0.473 4.430 3.960 -0.005 0.000 0.686 104 G C -0.215 174.585 174.900 -0.168 0.000 1.321 104 G CA 0.805 45.574 45.100 -0.552 0.000 0.813 104 G HN 2.290 nan 8.290 nan 0.000 0.599 105 T N 0.824 115.298 114.554 -0.133 0.000 3.829 105 T HA 0.443 4.790 4.350 -0.005 0.000 0.332 105 T C -0.368 174.372 174.700 0.066 0.000 0.845 105 T CA -0.127 61.980 62.100 0.012 0.000 1.010 105 T CB 0.417 69.329 68.868 0.072 0.000 1.051 105 T HN 0.663 nan 8.240 nan 0.000 0.465 106 E N 2.850 123.081 120.200 0.052 0.000 2.299 106 E HA 0.258 4.606 4.350 -0.005 0.000 0.272 106 E C -0.335 176.336 176.600 0.118 0.000 1.043 106 E CA -0.494 55.963 56.400 0.095 0.000 0.895 106 E CB 1.056 30.801 29.700 0.074 0.000 1.011 106 E HN 0.417 nan 8.360 nan 0.000 0.432 107 L N 3.513 124.842 121.223 0.176 0.000 2.265 107 L HA 0.212 4.550 4.340 -0.005 0.000 0.289 107 L C -0.360 176.590 176.870 0.133 0.000 1.033 107 L CA -0.165 54.755 54.840 0.135 0.000 0.814 107 L CB 1.220 43.361 42.059 0.135 0.000 1.203 107 L HN 0.432 nan 8.230 nan 0.000 0.423 108 E N 4.602 124.872 120.200 0.116 0.000 2.115 108 E HA 0.309 4.657 4.350 -0.005 0.000 0.282 108 E C -0.717 175.950 176.600 0.111 0.000 0.987 108 E CA -0.694 55.797 56.400 0.152 0.000 0.797 108 E CB 0.788 30.599 29.700 0.185 0.000 1.086 108 E HN 0.666 nan 8.360 nan 0.000 0.397 109 I N 5.219 125.834 120.570 0.075 0.000 2.575 109 I HA 0.116 4.283 4.170 -0.005 0.000 0.285 109 I C -0.040 176.054 176.117 -0.038 0.000 1.085 109 I CA 0.193 61.494 61.300 0.001 0.000 1.403 109 I CB 0.876 38.853 38.000 -0.039 0.000 1.409 109 I HN 0.545 nan 8.210 nan 0.000 0.557 110 I N 7.137 127.664 120.570 -0.071 0.000 2.339 110 I HA 0.446 4.613 4.170 -0.005 0.000 0.290 110 I C 0.063 176.023 176.117 -0.261 0.000 0.994 110 I CA -0.684 60.546 61.300 -0.116 0.000 1.191 110 I CB 0.750 38.794 38.000 0.073 0.000 1.343 110 I HN 0.635 nan 8.210 nan 0.000 0.458 111 R N 2.715 122.866 120.500 -0.582 0.000 2.950 111 R HA 0.630 4.967 4.340 -0.005 0.000 0.253 111 R C 0.002 176.178 176.300 -0.207 0.000 1.168 111 R CA -0.759 55.102 56.100 -0.399 0.000 1.014 111 R CB 0.801 30.831 30.300 -0.449 0.000 1.228 111 R HN 0.513 nan 8.270 nan 0.000 0.487 112 T N -0.982 113.532 114.554 -0.066 0.000 2.724 112 T HA 0.053 4.400 4.350 -0.005 0.000 0.324 112 T C 0.399 175.211 174.700 0.188 0.000 1.071 112 T CA -0.544 61.589 62.100 0.055 0.000 1.061 112 T CB 0.690 69.579 68.868 0.034 0.000 0.990 112 T HN 0.365 nan 8.240 nan 0.000 0.543 113 V N 1.322 121.352 119.914 0.195 0.000 2.881 113 V HA 0.608 4.725 4.120 -0.005 0.000 0.303 113 V C 0.407 176.645 176.094 0.240 0.000 1.070 113 V CA 0.340 62.789 62.300 0.249 0.000 1.074 113 V CB 0.592 32.497 31.823 0.136 0.000 1.012 113 V HN 1.353 nan 8.190 nan 0.000 0.482 114 A N 4.869 127.886 122.820 0.328 0.000 2.488 114 A HA 0.849 5.167 4.320 -0.005 0.000 0.298 114 A C -0.437 177.365 177.584 0.363 0.000 1.044 114 A CA -0.150 52.061 52.037 0.290 0.000 0.693 114 A CB 1.529 20.689 19.000 0.268 0.000 1.272 114 A HN 1.659 nan 8.150 nan 0.000 0.402 115 A N 3.738 126.704 122.820 0.242 0.000 2.362 115 A HA 0.706 5.024 4.320 -0.005 0.000 0.276 115 A C -2.372 175.270 177.584 0.096 0.000 1.153 115 A CA -1.481 50.675 52.037 0.197 0.000 0.813 115 A CB -0.294 18.776 19.000 0.117 0.000 1.081 115 A HN 0.546 nan 8.150 nan 0.000 0.507 116 P HA 0.104 nan 4.420 nan 0.000 0.270 116 P C -0.422 176.797 177.300 -0.135 0.000 1.242 116 P CA 0.130 63.124 63.100 -0.177 0.000 0.768 116 P CB 0.619 31.925 31.700 -0.658 0.000 0.820 117 S N 2.623 118.292 115.700 -0.051 0.000 2.443 117 S HA 0.169 4.636 4.470 -0.005 0.000 0.284 117 S C 0.553 174.963 174.600 -0.316 0.000 1.206 117 S CA -0.481 57.618 58.200 -0.169 0.000 1.074 117 S CB -0.058 63.138 63.200 -0.007 0.000 0.963 117 S HN 0.223 nan 8.310 nan 0.000 0.501 118 V N 5.392 125.032 119.914 -0.457 0.000 2.432 118 V HA 0.476 4.593 4.120 -0.005 0.000 0.275 118 V C -0.438 175.302 176.094 -0.590 0.000 1.043 118 V CA -0.372 61.700 62.300 -0.381 0.000 0.925 118 V CB 0.128 31.792 31.823 -0.265 0.000 0.985 118 V HN 0.695 nan 8.190 nan 0.000 0.466 119 F N 4.813 124.672 119.950 -0.150 0.000 2.551 119 F HA 0.721 5.245 4.527 -0.005 0.000 0.316 119 F C -0.262 175.283 175.800 -0.425 0.000 1.089 119 F CA -0.804 57.019 58.000 -0.295 0.000 0.915 119 F CB 2.016 40.848 39.000 -0.281 0.000 1.186 119 F HN 0.336 nan 8.300 nan 0.000 0.456 120 I N 2.382 122.717 120.570 -0.392 0.000 2.569 120 I HA 0.656 4.823 4.170 -0.005 0.000 0.296 120 I C -1.828 173.917 176.117 -0.621 0.000 1.028 120 I CA -0.842 60.285 61.300 -0.288 0.000 1.082 120 I CB 1.192 39.221 38.000 0.049 0.000 1.264 120 I HN 0.354 nan 8.210 nan 0.000 0.429 121 F N 7.596 127.621 119.950 0.125 0.000 2.507 121 F HA 0.640 5.163 4.527 -0.005 0.000 0.328 121 F C -2.366 173.337 175.800 -0.162 0.000 1.136 121 F CA -2.067 55.920 58.000 -0.022 0.000 0.930 121 F CB 1.503 40.502 39.000 -0.002 0.000 1.166 121 F HN 0.266 nan 8.300 nan 0.000 0.436 122 P HA 0.371 nan 4.420 nan 0.000 0.284 122 P C -2.747 174.411 177.300 -0.236 0.000 1.258 122 P CA -2.161 60.633 63.100 -0.510 0.000 0.824 122 P CB 0.465 31.585 31.700 -0.966 0.000 1.038 123 P HA 0.069 nan 4.420 nan 0.000 0.267 123 P C 0.124 177.325 177.300 -0.165 0.000 1.209 123 P CA 0.176 63.109 63.100 -0.278 0.000 0.763 123 P CB -0.030 31.342 31.700 -0.547 0.000 0.816 124 S N 1.445 117.074 115.700 -0.119 0.000 2.584 124 S HA 0.037 4.504 4.470 -0.005 0.000 0.270 124 S C 0.673 175.244 174.600 -0.049 0.000 1.346 124 S CA -0.247 57.912 58.200 -0.069 0.000 1.018 124 S CB 0.368 63.529 63.200 -0.065 0.000 0.899 124 S HN 0.400 nan 8.310 nan 0.000 0.542 125 D N 1.511 121.901 120.400 -0.017 0.000 2.106 125 D HA -0.226 4.412 4.640 -0.005 0.000 0.191 125 D C 2.005 178.299 176.300 -0.010 0.000 0.997 125 D CA 1.552 55.553 54.000 0.002 0.000 0.834 125 D CB -0.235 40.571 40.800 0.010 0.000 0.956 125 D HN 0.831 nan 8.370 nan 0.000 0.448 126 E N 1.164 121.351 120.200 -0.022 0.000 2.110 126 E HA -0.301 4.046 4.350 -0.005 0.000 0.193 126 E C 2.055 178.634 176.600 -0.035 0.000 0.988 126 E CA 1.066 57.451 56.400 -0.025 0.000 0.804 126 E CB -0.539 29.144 29.700 -0.028 0.000 0.745 126 E HN 0.460 nan 8.360 nan 0.000 0.458 127 Q N -0.147 119.621 119.800 -0.053 0.000 2.123 127 Q HA -0.070 4.267 4.340 -0.005 0.000 0.199 127 Q C 2.194 178.151 176.000 -0.071 0.000 0.966 127 Q CA 0.498 56.258 55.803 -0.072 0.000 0.845 127 Q CB 0.161 28.836 28.738 -0.105 0.000 0.907 127 Q HN 0.220 nan 8.270 nan 0.000 0.439 128 L N 0.692 121.880 121.223 -0.059 0.000 2.027 128 L HA -0.085 4.252 4.340 -0.005 0.000 0.206 128 L C 0.869 177.737 176.870 -0.003 0.000 1.074 128 L CA 1.598 56.421 54.840 -0.029 0.000 0.745 128 L CB -0.614 41.458 42.059 0.022 0.000 0.898 128 L HN -0.011 nan 8.230 nan 0.000 0.433 129 K N 0.019 120.418 120.400 -0.001 0.000 2.449 129 K HA 0.033 4.350 4.320 -0.005 0.000 0.237 129 K C 0.839 177.435 176.600 -0.008 0.000 1.265 129 K CA 0.463 56.751 56.287 0.002 0.000 1.193 129 K CB -0.222 32.281 32.500 0.005 0.000 1.515 129 K HN 0.394 nan 8.250 nan 0.000 0.259 130 S N -2.036 113.658 115.700 -0.010 0.000 2.707 130 S HA 0.175 4.642 4.470 -0.005 0.000 0.224 130 S C 1.221 175.814 174.600 -0.012 0.000 0.931 130 S CA 0.064 58.255 58.200 -0.015 0.000 1.243 130 S CB 0.171 63.355 63.200 -0.026 0.000 0.949 130 S HN 0.453 nan 8.310 nan 0.000 0.384 131 G N 1.183 109.976 108.800 -0.012 0.000 2.234 131 G HA2 0.098 4.056 3.960 -0.005 0.000 0.153 131 G HA3 0.098 4.056 3.960 -0.005 0.000 0.153 131 G C 0.008 174.898 174.900 -0.017 0.000 1.013 131 G CA 0.413 45.510 45.100 -0.006 0.000 0.712 131 G HN 1.637 nan 8.290 nan 0.000 0.491 132 T N -1.822 112.707 114.554 -0.043 0.000 2.912 132 T HA 0.864 5.211 4.350 -0.005 0.000 0.299 132 T C -0.464 174.158 174.700 -0.131 0.000 1.052 132 T CA 0.132 62.190 62.100 -0.071 0.000 0.996 132 T CB 2.414 71.242 68.868 -0.068 0.000 1.070 132 T HN 1.701 nan 8.240 nan 0.000 0.465 133 A N 1.755 124.463 122.820 -0.187 0.000 2.330 133 A HA 0.772 5.089 4.320 -0.005 0.000 0.313 133 A C -0.189 177.208 177.584 -0.311 0.000 1.124 133 A CA -0.813 51.017 52.037 -0.345 0.000 0.774 133 A CB 1.322 19.974 19.000 -0.579 0.000 1.198 133 A HN 0.781 nan 8.150 nan 0.000 0.465 134 S N 1.285 116.805 115.700 -0.299 0.000 2.596 134 S HA 0.524 4.991 4.470 -0.005 0.000 0.318 134 S C -0.284 174.169 174.600 -0.246 0.000 1.097 134 S CA -0.505 57.549 58.200 -0.244 0.000 1.080 134 S CB 1.156 64.261 63.200 -0.158 0.000 0.991 134 S HN 0.842 nan 8.310 nan 0.000 0.471 135 V N 2.455 122.183 119.914 -0.310 0.000 2.439 135 V HA 0.657 4.774 4.120 -0.005 0.000 0.282 135 V C -0.043 176.029 176.094 -0.038 0.000 1.039 135 V CA -0.761 61.401 62.300 -0.229 0.000 0.913 135 V CB 1.216 32.822 31.823 -0.362 0.000 0.983 135 V HN 0.517 nan 8.190 nan 0.000 0.460 136 V N 3.969 124.025 119.914 0.237 0.000 2.448 136 V HA 0.402 4.520 4.120 -0.005 0.000 0.295 136 V C -0.323 176.090 176.094 0.532 0.000 1.025 136 V CA -0.306 62.236 62.300 0.403 0.000 0.859 136 V CB 1.799 33.798 31.823 0.294 0.000 0.988 136 V HN 1.114 nan 8.190 nan 0.000 0.431 137 c N 7.160 126.062 118.600 0.503 0.000 2.345 137 c HA 0.634 5.201 4.570 -0.005 0.000 0.323 137 c C -0.505 173.703 174.090 0.197 0.000 1.276 137 c CA -0.695 55.773 56.329 0.231 0.000 1.543 137 c CB 0.424 42.881 42.510 -0.090 0.000 2.211 137 c HN 0.822 nan 8.230 nan 0.000 0.493 138 L N 6.182 127.523 121.223 0.197 0.000 2.334 138 L HA 0.717 5.054 4.340 -0.005 0.000 0.276 138 L C -1.430 175.525 176.870 0.141 0.000 1.014 138 L CA -0.472 54.508 54.840 0.233 0.000 0.815 138 L CB 1.745 44.048 42.059 0.407 0.000 1.268 138 L HN 0.675 nan 8.230 nan 0.000 0.428 139 L N 4.671 125.944 121.223 0.082 0.000 2.470 139 L HA 0.365 4.702 4.340 -0.005 0.000 0.253 139 L C -0.152 176.780 176.870 0.104 0.000 1.163 139 L CA -0.104 54.687 54.840 -0.081 0.000 0.932 139 L CB 1.037 42.835 42.059 -0.435 0.000 1.213 139 L HN 0.600 nan 8.230 nan 0.000 0.485 140 N N 1.600 120.442 118.700 0.236 0.000 2.525 140 N HA 0.171 4.908 4.740 -0.005 0.000 0.271 140 N C -0.110 175.591 175.510 0.318 0.000 1.194 140 N CA -0.084 53.143 53.050 0.295 0.000 0.964 140 N CB 0.476 39.158 38.487 0.325 0.000 1.126 140 N HN 0.365 nan 8.380 nan 0.000 0.452 141 N N 1.627 120.522 118.700 0.325 0.000 2.631 141 N HA -0.240 4.497 4.740 -0.005 0.000 0.303 141 N C -1.618 174.105 175.510 0.355 0.000 1.241 141 N CA 1.165 54.378 53.050 0.272 0.000 0.725 141 N CB -1.134 37.454 38.487 0.169 0.000 0.989 141 N HN 0.492 nan 8.380 nan 0.000 0.548 142 F N 0.005 120.022 119.950 0.110 0.000 2.619 142 F HA 0.681 5.206 4.527 -0.004 0.000 0.308 142 F C -1.444 174.516 175.800 0.266 0.000 1.097 142 F CA -1.440 56.615 58.000 0.092 0.000 0.953 142 F CB 1.126 40.010 39.000 -0.193 0.000 1.287 142 F HN 0.133 nan 8.300 nan 0.000 0.446 143 Y N 4.749 125.165 120.300 0.194 0.000 2.442 143 Y HA 0.689 5.236 4.550 -0.004 0.000 0.344 143 Y C -2.732 173.385 175.900 0.362 0.000 0.976 143 Y CA -2.233 55.978 58.100 0.184 0.000 1.040 143 Y CB 2.718 41.257 38.460 0.130 0.000 1.228 143 Y HN 0.555 nan 8.280 nan 0.000 0.451 144 P HA 0.166 nan 4.420 nan 0.000 0.297 144 P C -0.087 176.970 177.300 -0.405 0.000 1.303 144 P CA -0.038 62.496 63.100 -0.944 0.000 0.753 144 P CB 1.126 32.426 31.700 -0.666 0.000 1.281 145 R N -0.923 119.231 120.500 -0.577 0.000 2.240 145 R HA 0.002 4.340 4.340 -0.005 0.000 0.203 145 R C 0.091 176.294 176.300 -0.161 0.000 1.011 145 R CA 0.487 56.176 56.100 -0.686 0.000 1.007 145 R CB -0.061 29.650 30.300 -0.981 0.000 0.911 145 R HN 0.469 nan 8.270 nan 0.000 0.468 146 E N 0.327 120.491 120.200 -0.061 0.000 2.290 146 E HA 0.364 4.711 4.350 -0.005 0.000 0.277 146 E C -0.930 175.784 176.600 0.190 0.000 1.035 146 E CA 0.181 56.597 56.400 0.026 0.000 0.873 146 E CB 1.621 31.301 29.700 -0.034 0.000 1.029 146 E HN 0.321 nan 8.360 nan 0.000 0.419 147 A N 3.120 126.015 122.820 0.124 0.000 2.567 147 A HA 0.639 4.957 4.320 -0.005 0.000 0.291 147 A C -1.376 176.216 177.584 0.014 0.000 1.048 147 A CA -0.882 51.212 52.037 0.094 0.000 0.661 147 A CB 1.420 20.450 19.000 0.049 0.000 1.288 147 A HN 0.413 nan 8.150 nan 0.000 0.424 148 K N 0.515 120.901 120.400 -0.024 0.000 2.427 148 K HA 0.703 5.020 4.320 -0.005 0.000 0.252 148 K C -1.865 174.679 176.600 -0.093 0.000 0.931 148 K CA -0.516 55.745 56.287 -0.043 0.000 0.793 148 K CB 2.349 34.831 32.500 -0.030 0.000 1.211 148 K HN 0.549 nan 8.250 nan 0.000 0.426 149 V N 4.344 124.191 119.914 -0.112 0.000 2.444 149 V HA 0.311 4.429 4.120 -0.005 0.000 0.294 149 V C -0.708 175.259 176.094 -0.212 0.000 1.022 149 V CA -0.801 61.371 62.300 -0.213 0.000 0.850 149 V CB 1.652 33.320 31.823 -0.259 0.000 0.992 149 V HN 0.718 nan 8.190 nan 0.000 0.426 150 Q N 3.324 122.976 119.800 -0.247 0.000 2.293 150 Q HA 0.379 4.716 4.340 -0.005 0.000 0.261 150 Q C -1.389 174.483 176.000 -0.213 0.000 0.960 150 Q CA -0.330 55.385 55.803 -0.146 0.000 0.882 150 Q CB 2.730 31.420 28.738 -0.080 0.000 1.275 150 Q HN 0.733 nan 8.270 nan 0.000 0.445 151 W N 2.484 123.792 121.300 0.013 0.000 2.294 151 W HA 0.341 4.998 4.660 -0.004 0.000 0.314 151 W C 0.144 176.676 176.519 0.022 0.000 1.044 151 W CA -0.533 56.829 57.345 0.028 0.000 1.284 151 W CB 1.185 30.666 29.460 0.036 0.000 1.231 151 W HN 0.202 nan 8.180 nan 0.000 0.419 152 K N 2.935 123.503 120.400 0.281 0.000 2.316 152 K HA 0.398 4.715 4.320 -0.005 0.000 0.267 152 K C -0.809 175.877 176.600 0.143 0.000 1.025 152 K CA -0.629 55.747 56.287 0.148 0.000 0.896 152 K CB 1.514 34.048 32.500 0.056 0.000 1.124 152 K HN 0.153 nan 8.250 nan 0.000 0.451 153 V N 4.732 124.686 119.914 0.066 0.000 2.304 153 V HA 0.033 4.150 4.120 -0.005 0.000 0.262 153 V C -0.434 175.545 176.094 -0.193 0.000 1.061 153 V CA -0.403 61.853 62.300 -0.073 0.000 0.872 153 V CB 0.531 32.297 31.823 -0.094 0.000 1.077 153 V HN 0.871 nan 8.190 nan 0.000 0.480 154 D N 4.599 124.876 120.400 -0.206 0.000 2.697 154 D HA -0.198 4.439 4.640 -0.005 0.000 0.238 154 D C 0.738 177.003 176.300 -0.058 0.000 1.152 154 D CA 1.031 54.959 54.000 -0.119 0.000 0.666 154 D CB -1.116 39.674 40.800 -0.016 0.000 1.037 154 D HN 0.869 nan 8.370 nan 0.000 0.423 155 N N -2.708 115.962 118.700 -0.050 0.000 2.753 155 N HA -0.227 4.510 4.740 -0.005 0.000 0.251 155 N C -0.212 175.290 175.510 -0.013 0.000 1.097 155 N CA 1.403 54.438 53.050 -0.025 0.000 0.786 155 N CB -1.056 37.415 38.487 -0.026 0.000 1.137 155 N HN 0.646 nan 8.380 nan 0.000 0.566 156 A N 0.177 122.987 122.820 -0.017 0.000 2.287 156 A HA 0.657 4.974 4.320 -0.005 0.000 0.317 156 A C 0.304 177.895 177.584 0.011 0.000 1.220 156 A CA -0.595 51.437 52.037 -0.009 0.000 0.835 156 A CB 0.706 19.693 19.000 -0.022 0.000 1.180 156 A HN 0.225 nan 8.150 nan 0.000 0.500 157 L N 2.229 123.468 121.223 0.027 0.000 2.485 157 L HA 0.137 4.474 4.340 -0.005 0.000 0.275 157 L C 0.343 177.252 176.870 0.066 0.000 1.207 157 L CA 0.079 54.952 54.840 0.055 0.000 0.855 157 L CB 0.447 42.531 42.059 0.042 0.000 1.114 157 L HN 0.638 nan 8.230 nan 0.000 0.485 158 Q N 0.985 120.855 119.800 0.117 0.000 2.377 158 Q HA 0.420 4.757 4.340 -0.005 0.000 0.271 158 Q C 0.053 176.130 176.000 0.129 0.000 1.077 158 Q CA -0.190 55.679 55.803 0.111 0.000 0.820 158 Q CB 2.284 31.092 28.738 0.116 0.000 1.347 158 Q HN 0.807 nan 8.270 nan 0.000 0.444 159 S N -0.553 115.199 115.700 0.087 0.000 3.889 159 S HA 0.139 4.606 4.470 -0.005 0.000 0.185 159 S C 1.507 176.147 174.600 0.067 0.000 0.937 159 S CA 0.509 58.759 58.200 0.083 0.000 0.985 159 S CB -0.670 62.565 63.200 0.057 0.000 1.299 159 S HN 0.626 nan 8.310 nan 0.000 0.673 160 G N 3.680 112.505 108.800 0.041 0.000 2.450 160 G HA2 -0.215 3.743 3.960 -0.005 0.000 0.220 160 G HA3 -0.215 3.743 3.960 -0.005 0.000 0.220 160 G C 1.268 176.178 174.900 0.017 0.000 1.130 160 G CA 1.186 46.303 45.100 0.028 0.000 0.760 160 G HN 0.742 nan 8.290 nan 0.000 0.557 161 N N 0.169 118.870 118.700 0.002 0.000 2.515 161 N HA 0.019 4.756 4.740 -0.005 0.000 0.191 161 N C 0.519 175.995 175.510 -0.058 0.000 1.182 161 N CA 0.433 53.462 53.050 -0.035 0.000 0.879 161 N CB 0.134 38.586 38.487 -0.058 0.000 0.984 161 N HN 0.203 nan 8.380 nan 0.000 0.453 162 S N -0.362 115.344 115.700 0.011 0.000 2.593 162 S HA 0.449 4.916 4.470 -0.005 0.000 0.297 162 S C -1.054 173.597 174.600 0.085 0.000 1.112 162 S CA -0.529 57.714 58.200 0.071 0.000 1.043 162 S CB 1.567 64.921 63.200 0.255 0.000 1.054 162 S HN 0.324 nan 8.310 nan 0.000 0.516 163 Q N 1.371 121.238 119.800 0.112 0.000 2.295 163 Q HA 0.354 4.691 4.340 -0.005 0.000 0.268 163 Q C -1.771 174.302 176.000 0.121 0.000 1.010 163 Q CA -0.482 55.375 55.803 0.091 0.000 0.856 163 Q CB 2.021 30.790 28.738 0.052 0.000 1.349 163 Q HN 0.727 nan 8.270 nan 0.000 0.412 164 E N 0.631 120.892 120.200 0.102 0.000 2.244 164 E HA 0.663 5.010 4.350 -0.005 0.000 0.266 164 E C -1.339 175.313 176.600 0.086 0.000 0.914 164 E CA -0.685 55.778 56.400 0.104 0.000 0.794 164 E CB 2.389 32.145 29.700 0.092 0.000 1.210 164 E HN 0.257 nan 8.360 nan 0.000 0.414 165 S N 1.390 117.147 115.700 0.094 0.000 2.619 165 S HA 0.406 4.873 4.470 -0.005 0.000 0.280 165 S C -1.661 173.005 174.600 0.110 0.000 1.150 165 S CA -0.642 57.611 58.200 0.088 0.000 0.978 165 S CB 1.512 64.758 63.200 0.078 0.000 1.041 165 S HN 0.262 nan 8.310 nan 0.000 0.485 166 V N 5.223 125.204 119.914 0.111 0.000 2.555 166 V HA 0.758 4.875 4.120 -0.005 0.000 0.302 166 V C 0.646 176.832 176.094 0.154 0.000 1.038 166 V CA -0.091 62.299 62.300 0.150 0.000 0.887 166 V CB 1.839 33.741 31.823 0.132 0.000 0.991 166 V HN 1.110 nan 8.190 nan 0.000 0.434 167 T N 3.488 118.152 114.554 0.183 0.000 2.698 167 T HA 0.365 4.712 4.350 -0.005 0.000 0.295 167 T C 0.189 174.999 174.700 0.183 0.000 1.007 167 T CA -0.328 61.859 62.100 0.145 0.000 0.980 167 T CB 0.732 69.666 68.868 0.109 0.000 1.036 167 T HN 0.703 nan 8.240 nan 0.000 0.526 168 E N 0.145 120.402 120.200 0.096 0.000 2.280 168 E HA 0.180 4.527 4.350 -0.005 0.000 0.261 168 E C -0.009 176.507 176.600 -0.139 0.000 1.088 168 E CA -0.544 55.899 56.400 0.072 0.000 0.915 168 E CB 0.931 30.659 29.700 0.046 0.000 1.141 168 E HN 0.701 nan 8.360 nan 0.000 0.433 169 Q N 1.297 120.912 119.800 -0.307 0.000 2.337 169 Q HA -0.048 4.289 4.340 -0.005 0.000 0.270 169 Q C -0.261 175.559 176.000 -0.301 0.000 1.002 169 Q CA -0.088 55.345 55.803 -0.616 0.000 0.888 169 Q CB 0.636 29.082 28.738 -0.485 0.000 1.222 169 Q HN 0.309 nan 8.270 nan 0.000 0.400 170 D N 0.958 121.183 120.400 -0.291 0.000 2.472 170 D HA -0.067 4.570 4.640 -0.005 0.000 0.237 170 D C 0.532 176.767 176.300 -0.109 0.000 1.141 170 D CA 0.386 54.295 54.000 -0.151 0.000 0.875 170 D CB 0.989 41.715 40.800 -0.122 0.000 1.192 170 D HN 0.650 nan 8.370 nan 0.000 0.450 171 S N 2.179 117.841 115.700 -0.063 0.000 2.562 171 S HA -0.061 4.406 4.470 -0.005 0.000 0.221 171 S C 1.027 175.609 174.600 -0.030 0.000 0.975 171 S CA 0.437 58.616 58.200 -0.035 0.000 0.918 171 S CB 0.017 63.207 63.200 -0.016 0.000 0.772 171 S HN 0.645 nan 8.310 nan 0.000 0.531 172 K N -0.770 119.606 120.400 -0.039 0.000 2.562 172 K HA 0.363 4.680 4.320 -0.005 0.000 0.218 172 K C -0.270 176.307 176.600 -0.039 0.000 1.374 172 K CA -0.069 56.199 56.287 -0.031 0.000 0.996 172 K CB 0.545 33.035 32.500 -0.017 0.000 1.127 172 K HN 0.044 nan 8.250 nan 0.000 0.603 173 D N 0.755 121.123 120.400 -0.054 0.000 2.556 173 D HA 0.108 4.745 4.640 -0.005 0.000 0.237 173 D C -0.362 175.885 176.300 -0.088 0.000 1.296 173 D CA -0.098 53.870 54.000 -0.052 0.000 0.807 173 D CB 1.016 41.801 40.800 -0.024 0.000 1.084 173 D HN -0.007 nan 8.370 nan 0.000 0.510 174 S N 0.976 116.598 115.700 -0.129 0.000 3.205 174 S HA -0.210 4.257 4.470 -0.005 0.000 0.399 174 S C 0.969 175.446 174.600 -0.205 0.000 1.028 174 S CA 1.232 59.316 58.200 -0.193 0.000 1.112 174 S CB -1.255 61.812 63.200 -0.221 0.000 0.878 174 S HN 0.581 nan 8.310 nan 0.000 0.487 175 T N -1.503 112.950 114.554 -0.167 0.000 2.729 175 T HA 0.640 4.987 4.350 -0.005 0.000 0.298 175 T C 0.135 174.620 174.700 -0.359 0.000 1.013 175 T CA -0.309 61.727 62.100 -0.107 0.000 0.957 175 T CB 0.568 69.431 68.868 -0.007 0.000 1.130 175 T HN 0.262 nan 8.240 nan 0.000 0.526 176 Y N -1.588 118.570 120.300 -0.237 0.000 2.889 176 Y HA 0.613 5.160 4.550 -0.005 0.000 0.317 176 Y C -0.297 175.569 175.900 -0.056 0.000 1.414 176 Y CA -1.031 56.884 58.100 -0.309 0.000 1.091 176 Y CB 2.198 40.235 38.460 -0.706 0.000 1.358 176 Y HN 0.784 nan 8.280 nan 0.000 0.487 177 S N 1.027 116.954 115.700 0.378 0.000 2.582 177 S HA 0.438 4.905 4.470 -0.005 0.000 0.287 177 S C -1.924 172.932 174.600 0.428 0.000 1.146 177 S CA -0.586 57.909 58.200 0.492 0.000 0.941 177 S CB 1.437 64.799 63.200 0.270 0.000 1.115 177 S HN 0.537 nan 8.310 nan 0.000 0.458 178 L N 2.180 123.628 121.223 0.375 0.000 2.313 178 L HA 0.926 5.263 4.340 -0.005 0.000 0.268 178 L C -0.396 176.567 176.870 0.154 0.000 1.010 178 L CA -0.147 54.825 54.840 0.221 0.000 0.814 178 L CB 1.964 44.119 42.059 0.160 0.000 1.304 178 L HN 0.675 nan 8.230 nan 0.000 0.441 179 S N 1.580 117.363 115.700 0.139 0.000 2.776 179 S HA 0.486 4.953 4.470 -0.005 0.000 0.284 179 S C -1.110 173.588 174.600 0.163 0.000 1.160 179 S CA -0.473 57.817 58.200 0.150 0.000 1.051 179 S CB 1.267 64.546 63.200 0.132 0.000 1.037 179 S HN 0.636 nan 8.310 nan 0.000 0.485 180 S N 3.147 118.977 115.700 0.217 0.000 2.489 180 S HA 0.728 5.195 4.470 -0.005 0.000 0.291 180 S C -0.653 174.203 174.600 0.426 0.000 1.151 180 S CA -0.259 58.135 58.200 0.323 0.000 1.082 180 S CB 0.951 64.344 63.200 0.323 0.000 1.019 180 S HN 0.780 nan 8.310 nan 0.000 0.492 181 T N 5.182 119.911 114.554 0.293 0.000 2.864 181 T HA 0.374 4.722 4.350 -0.005 0.000 0.299 181 T C -0.971 173.670 174.700 -0.097 0.000 1.011 181 T CA -0.395 61.764 62.100 0.098 0.000 0.975 181 T CB 0.858 69.753 68.868 0.045 0.000 0.962 181 T HN 0.446 nan 8.240 nan 0.000 0.448 182 L N 4.347 125.287 121.223 -0.473 0.000 2.257 182 L HA 0.561 4.898 4.340 -0.005 0.000 0.290 182 L C -0.227 176.384 176.870 -0.432 0.000 1.044 182 L CA 0.283 54.703 54.840 -0.700 0.000 0.810 182 L CB 0.784 41.941 42.059 -1.503 0.000 1.193 182 L HN 0.617 nan 8.230 nan 0.000 0.425 183 T N 6.077 120.470 114.554 -0.267 0.000 2.809 183 T HA 0.691 5.038 4.350 -0.005 0.000 0.284 183 T C -0.584 174.032 174.700 -0.140 0.000 0.992 183 T CA -0.461 61.526 62.100 -0.190 0.000 0.957 183 T CB 1.129 69.920 68.868 -0.128 0.000 0.942 183 T HN 0.454 nan 8.240 nan 0.000 0.439 184 L N 1.820 122.966 121.223 -0.128 0.000 2.540 184 L HA 0.561 4.898 4.340 -0.005 0.000 0.256 184 L C 0.350 177.194 176.870 -0.044 0.000 1.001 184 L CA -1.038 53.764 54.840 -0.064 0.000 0.843 184 L CB 2.444 44.484 42.059 -0.032 0.000 1.436 184 L HN 0.814 nan 8.230 nan 0.000 0.410 185 S N 0.297 115.995 115.700 -0.003 0.000 2.572 185 S HA 0.012 4.479 4.470 -0.005 0.000 0.267 185 S C 0.920 175.554 174.600 0.057 0.000 1.361 185 S CA 0.054 58.262 58.200 0.014 0.000 1.009 185 S CB 0.831 64.045 63.200 0.024 0.000 0.888 185 S HN 0.782 nan 8.310 nan 0.000 0.553 186 K N 0.935 121.370 120.400 0.058 0.000 2.152 186 K HA -0.160 4.157 4.320 -0.005 0.000 0.206 186 K C 2.200 178.897 176.600 0.162 0.000 1.048 186 K CA 1.313 57.670 56.287 0.118 0.000 0.933 186 K CB -0.887 31.658 32.500 0.075 0.000 0.721 186 K HN 0.754 nan 8.250 nan 0.000 0.447 187 A N 1.653 124.539 122.820 0.109 0.000 1.851 187 A HA -0.225 4.092 4.320 -0.005 0.000 0.216 187 A C 1.606 179.268 177.584 0.129 0.000 1.195 187 A CA 2.255 54.349 52.037 0.096 0.000 0.622 187 A CB -0.840 18.200 19.000 0.066 0.000 0.831 187 A HN 0.474 nan 8.150 nan 0.000 0.444 188 D N -2.466 118.024 120.400 0.150 0.000 2.264 188 D HA -0.097 4.540 4.640 -0.005 0.000 0.208 188 D C 1.547 178.038 176.300 0.318 0.000 0.966 188 D CA 1.081 55.203 54.000 0.203 0.000 0.864 188 D CB -0.168 40.723 40.800 0.152 0.000 0.933 188 D HN 0.597 nan 8.370 nan 0.000 0.499 189 Y N 1.490 121.882 120.300 0.154 0.000 2.286 189 Y HA -0.080 4.468 4.550 -0.004 0.000 0.293 189 Y C 1.788 177.841 175.900 0.254 0.000 1.124 189 Y CA 0.985 59.211 58.100 0.209 0.000 1.178 189 Y CB 0.222 38.730 38.460 0.081 0.000 1.010 189 Y HN -0.177 nan 8.280 nan 0.000 0.536 190 E N 0.561 120.827 120.200 0.111 0.000 2.107 190 E HA -0.149 4.198 4.350 -0.005 0.000 0.191 190 E C 1.919 178.492 176.600 -0.045 0.000 0.982 190 E CA 1.022 57.417 56.400 -0.009 0.000 0.809 190 E CB -0.303 29.418 29.700 0.035 0.000 0.756 190 E HN 0.468 nan 8.360 nan 0.000 0.459 191 K N 0.005 120.404 120.400 -0.001 0.000 2.360 191 K HA -0.103 4.215 4.320 -0.005 0.000 0.201 191 K C 0.003 176.305 176.600 -0.497 0.000 1.046 191 K CA 0.859 57.043 56.287 -0.171 0.000 0.940 191 K CB -0.075 32.370 32.500 -0.092 0.000 0.748 191 K HN 0.231 nan 8.250 nan 0.000 0.465 192 H N -1.746 117.255 119.070 -0.115 0.000 2.806 192 H HA 0.203 4.758 4.556 -0.001 0.000 0.367 192 H C 0.190 175.277 175.328 -0.402 0.000 1.136 192 H CA -0.710 55.175 56.048 -0.270 0.000 1.178 192 H CB 2.063 31.614 29.762 -0.353 0.000 1.718 192 H HN -0.242 nan 8.280 nan 0.000 0.540 193 K N 1.207 121.437 120.400 -0.284 0.000 2.214 193 K HA 0.208 4.526 4.320 -0.005 0.000 0.201 193 K C -0.387 176.000 176.600 -0.355 0.000 1.049 193 K CA 0.503 56.639 56.287 -0.252 0.000 0.978 193 K CB 0.764 33.176 32.500 -0.147 0.000 0.842 193 K HN 0.299 nan 8.250 nan 0.000 0.474 194 V N 2.766 122.421 119.914 -0.432 0.000 2.311 194 V HA 0.245 4.362 4.120 -0.005 0.000 0.275 194 V C -1.179 174.571 176.094 -0.573 0.000 1.022 194 V CA -0.776 61.269 62.300 -0.424 0.000 0.830 194 V CB 0.469 32.159 31.823 -0.222 0.000 1.012 194 V HN 0.087 nan 8.190 nan 0.000 0.452 195 Y N 2.972 122.964 120.300 -0.514 0.000 2.320 195 Y HA 0.731 5.278 4.550 -0.005 0.000 0.334 195 Y C 0.506 176.280 175.900 -0.210 0.000 1.055 195 Y CA -0.388 57.490 58.100 -0.369 0.000 1.143 195 Y CB 1.768 39.940 38.460 -0.479 0.000 1.193 195 Y HN 0.702 nan 8.280 nan 0.000 0.477 196 A N 2.001 124.914 122.820 0.156 0.000 2.401 196 A HA 0.688 5.006 4.320 -0.005 0.000 0.310 196 A C -1.431 176.235 177.584 0.137 0.000 1.075 196 A CA -0.707 51.398 52.037 0.114 0.000 0.746 196 A CB 1.186 20.196 19.000 0.017 0.000 1.277 196 A HN 0.847 nan 8.150 nan 0.000 0.425 197 c N 1.994 120.554 118.600 -0.066 0.000 2.316 197 c HA 0.617 5.184 4.570 -0.005 0.000 0.324 197 c C -0.271 173.638 174.090 -0.301 0.000 1.226 197 c CA -0.427 55.653 56.329 -0.415 0.000 1.450 197 c CB -0.265 41.861 42.510 -0.639 0.000 2.123 197 c HN 0.896 nan 8.230 nan 0.000 0.454 198 E N 4.299 124.330 120.200 -0.281 0.000 2.174 198 E HA 0.525 4.872 4.350 -0.005 0.000 0.282 198 E C -1.209 175.261 176.600 -0.216 0.000 0.992 198 E CA -0.186 56.098 56.400 -0.193 0.000 0.803 198 E CB 1.457 31.082 29.700 -0.125 0.000 1.090 198 E HN 0.627 nan 8.360 nan 0.000 0.396 199 V N 4.076 123.883 119.914 -0.179 0.000 2.409 199 V HA 0.262 4.379 4.120 -0.005 0.000 0.291 199 V C -0.034 175.995 176.094 -0.108 0.000 1.020 199 V CA -0.646 61.550 62.300 -0.173 0.000 0.848 199 V CB 1.698 33.396 31.823 -0.207 0.000 0.990 199 V HN 0.802 nan 8.190 nan 0.000 0.430 200 T N 1.089 115.595 114.554 -0.081 0.000 2.963 200 T HA 0.604 4.951 4.350 -0.005 0.000 0.343 200 T C -0.737 173.980 174.700 0.029 0.000 1.146 200 T CA -0.557 61.523 62.100 -0.033 0.000 1.016 200 T CB 0.439 69.284 68.868 -0.039 0.000 1.046 200 T HN 0.712 nan 8.240 nan 0.000 0.496 201 H N 1.236 120.258 119.070 -0.080 0.000 2.679 201 H HA 0.422 4.975 4.556 -0.005 0.000 0.367 201 H C 1.072 176.386 175.328 -0.022 0.000 1.162 201 H CA -0.765 55.254 56.048 -0.050 0.000 1.181 201 H CB 2.388 32.109 29.762 -0.068 0.000 1.693 201 H HN 0.537 nan 8.280 nan 0.000 0.538 202 Q N 2.177 121.604 119.800 -0.621 0.000 2.061 202 Q HA -0.098 4.239 4.340 -0.005 0.000 0.204 202 Q C 1.507 177.335 176.000 -0.287 0.000 0.984 202 Q CA 1.882 57.430 55.803 -0.425 0.000 0.846 202 Q CB -0.403 28.073 28.738 -0.437 0.000 0.902 202 Q HN 0.956 nan 8.270 nan 0.000 0.421 203 G N 0.075 108.678 108.800 -0.328 0.000 2.679 203 G HA2 0.027 3.984 3.960 -0.005 0.000 0.212 203 G HA3 0.027 3.984 3.960 -0.005 0.000 0.212 203 G C 0.414 175.360 174.900 0.078 0.000 1.137 203 G CA -0.128 44.984 45.100 0.021 0.000 0.787 203 G HN 0.180 nan 8.290 nan 0.000 0.534 204 L N 1.534 122.793 121.223 0.060 0.000 2.257 204 L HA 0.193 4.530 4.340 -0.005 0.000 0.290 204 L C 1.306 178.175 176.870 -0.001 0.000 1.044 204 L CA -0.536 54.327 54.840 0.040 0.000 0.810 204 L CB 1.640 43.727 42.059 0.046 0.000 1.193 204 L HN 0.081 nan 8.230 nan 0.000 0.425 205 S N 1.487 117.185 115.700 -0.004 0.000 2.351 205 S HA -0.102 4.365 4.470 -0.005 0.000 0.220 205 S C 0.716 175.306 174.600 -0.018 0.000 1.035 205 S CA 1.052 59.245 58.200 -0.012 0.000 1.031 205 S CB 0.066 63.261 63.200 -0.009 0.000 0.928 205 S HN 0.658 nan 8.310 nan 0.000 0.433 206 S N 1.300 116.988 115.700 -0.021 0.000 2.526 206 S HA 0.453 4.920 4.470 -0.005 0.000 0.293 206 S C -2.882 171.699 174.600 -0.033 0.000 1.092 206 S CA -1.274 56.910 58.200 -0.026 0.000 0.980 206 S CB 1.564 64.749 63.200 -0.026 0.000 1.048 206 S HN 0.000 nan 8.310 nan 0.000 0.483 207 P HA 0.032 nan 4.420 nan 0.000 0.245 207 P C -0.607 176.656 177.300 -0.062 0.000 1.347 207 P CA 0.036 63.107 63.100 -0.049 0.000 1.314 207 P CB -0.463 31.208 31.700 -0.049 0.000 1.679 208 V N 3.592 123.464 119.914 -0.069 0.000 2.557 208 V HA -0.040 4.077 4.120 -0.005 0.000 0.301 208 V C 0.971 177.002 176.094 -0.105 0.000 1.026 208 V CA 1.019 63.268 62.300 -0.084 0.000 1.137 208 V CB -0.147 31.621 31.823 -0.092 0.000 0.917 208 V HN 0.394 nan 8.190 nan 0.000 0.484 209 T N 6.589 121.087 114.554 -0.094 0.000 2.792 209 T HA 0.418 4.766 4.350 -0.005 0.000 0.280 209 T C -0.286 174.362 174.700 -0.086 0.000 0.990 209 T CA -0.798 61.243 62.100 -0.097 0.000 0.960 209 T CB 1.147 69.969 68.868 -0.077 0.000 0.939 209 T HN 0.457 nan 8.240 nan 0.000 0.439 210 K N 2.507 122.850 120.400 -0.094 0.000 2.292 210 K HA 0.748 5.066 4.320 -0.005 0.000 0.257 210 K C -0.243 176.358 176.600 0.002 0.000 0.940 210 K CA -0.564 55.685 56.287 -0.064 0.000 0.811 210 K CB 2.011 34.445 32.500 -0.110 0.000 1.120 210 K HN 0.833 nan 8.250 nan 0.000 0.428 211 S N 1.338 117.071 115.700 0.055 0.000 2.705 211 S HA 0.817 5.284 4.470 -0.005 0.000 0.280 211 S C -0.951 173.783 174.600 0.224 0.000 1.174 211 S CA -0.897 57.376 58.200 0.121 0.000 0.823 211 S CB 1.303 64.516 63.200 0.022 0.000 1.162 211 S HN 0.472 nan 8.310 nan 0.000 0.487 212 F N -0.836 119.186 119.950 0.120 0.000 2.645 212 F HA 0.762 5.286 4.527 -0.004 0.000 0.310 212 F C -1.543 174.333 175.800 0.127 0.000 1.102 212 F CA -1.045 57.027 58.000 0.119 0.000 0.952 212 F CB 1.208 40.297 39.000 0.149 0.000 1.326 212 F HN 0.550 nan 8.300 nan 0.000 0.456 213 N N 1.578 120.406 118.700 0.214 0.000 2.372 213 N HA 0.289 5.026 4.740 -0.005 0.000 0.291 213 N C -1.100 174.577 175.510 0.278 0.000 1.024 213 N CA -0.804 52.300 53.050 0.090 0.000 0.873 213 N CB 2.318 40.838 38.487 0.054 0.000 1.206 213 N HN 0.695 nan 8.380 nan 0.000 0.486 214 R N 0.904 121.526 120.500 0.203 0.000 2.507 214 R HA 0.090 4.427 4.340 -0.005 0.000 0.341 214 R C 1.183 177.584 176.300 0.169 0.000 0.960 214 R CA 1.386 57.641 56.100 0.258 0.000 1.032 214 R CB -0.657 29.691 30.300 0.080 0.000 0.933 214 R HN 0.941 nan 8.270 nan 0.000 0.418 215 G N 3.101 112.022 108.800 0.201 0.000 2.579 215 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.222 215 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.222 215 G C -0.286 174.682 174.900 0.114 0.000 1.201 215 G CA 0.064 45.242 45.100 0.129 0.000 0.710 215 G HN 0.643 nan 8.290 nan 0.000 0.516 216 E N 1.916 122.183 120.200 0.111 0.000 2.493 216 E HA 0.381 4.728 4.350 -0.005 0.000 0.255 216 E C 0.876 177.540 176.600 0.107 0.000 0.999 216 E CA 0.389 56.843 56.400 0.090 0.000 0.934 216 E CB 0.301 30.044 29.700 0.073 0.000 0.940 216 E HN 0.909 nan 8.360 nan 0.000 0.473 217 C N 0.000 119.348 119.300 0.080 0.000 2.653 217 C HA 0.000 4.457 4.460 -0.005 0.000 0.325 217 C CA 0.000 59.064 59.018 0.076 0.000 1.963 217 C CB 0.000 27.781 27.740 0.068 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568