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 3bky_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLSQSPAI LSASPGEKVT MTcRASSSVS YMHWYQQKPG SSPKPWIYAP DATA SEQUENCE SNLASGVPAR FSGSGSGTSY SLTISRVEAE DAATYYcQQW SFNPPTFGAG DATA SEQUENCE TKLELKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.799 176.000 -0.335 0.000 1.003 1 Q CA 0.000 55.543 55.803 -0.433 0.000 1.022 1 Q CB 0.000 28.604 28.738 -0.223 0.000 1.108 2 I N 2.723 123.175 120.570 -0.196 0.000 2.396 2 I HA 0.241 4.398 4.170 -0.020 0.000 0.289 2 I C 0.218 176.314 176.117 -0.037 0.000 1.056 2 I CA -0.918 60.354 61.300 -0.046 0.000 1.365 2 I CB 1.375 39.425 38.000 0.083 0.000 1.407 2 I HN 0.383 nan 8.210 nan 0.000 0.509 3 V N 7.892 127.792 119.914 -0.024 0.000 2.455 3 V HA 0.131 4.239 4.120 -0.020 0.000 0.273 3 V C 0.098 176.201 176.094 0.015 0.000 1.045 3 V CA -0.386 61.910 62.300 -0.007 0.000 0.976 3 V CB 1.129 32.949 31.823 -0.005 0.000 0.993 3 V HN 0.354 nan 8.190 nan 0.000 0.475 4 L N 5.830 127.063 121.223 0.016 0.000 2.272 4 L HA 0.567 4.895 4.340 -0.020 0.000 0.289 4 L C 0.344 177.239 176.870 0.042 0.000 1.032 4 L CA 0.486 55.340 54.840 0.024 0.000 0.810 4 L CB 1.728 43.781 42.059 -0.010 0.000 1.205 4 L HN 0.846 nan 8.230 nan 0.000 0.422 5 S N 3.510 119.242 115.700 0.054 0.000 2.500 5 S HA 0.745 5.203 4.470 -0.020 0.000 0.301 5 S C -0.643 174.007 174.600 0.082 0.000 1.092 5 S CA -0.954 57.284 58.200 0.063 0.000 1.030 5 S CB 1.813 65.046 63.200 0.055 0.000 1.031 5 S HN 0.588 nan 8.310 nan 0.000 0.483 6 Q N 1.153 121.006 119.800 0.088 0.000 2.306 6 Q HA 0.703 5.031 4.340 -0.020 0.000 0.265 6 Q C -0.970 175.093 176.000 0.105 0.000 1.022 6 Q CA -0.713 55.162 55.803 0.120 0.000 0.853 6 Q CB 2.160 30.975 28.738 0.129 0.000 1.327 6 Q HN 0.728 nan 8.270 nan 0.000 0.449 7 S N 1.700 117.474 115.700 0.123 0.000 2.541 7 S HA 0.652 5.110 4.470 -0.020 0.000 0.280 7 S C -2.614 172.044 174.600 0.096 0.000 1.112 7 S CA -1.516 56.740 58.200 0.093 0.000 0.925 7 S CB 1.401 64.648 63.200 0.078 0.000 1.067 7 S HN 0.355 nan 8.310 nan 0.000 0.479 8 P HA 0.372 nan 4.420 nan 0.000 0.278 8 P C 0.379 177.716 177.300 0.061 0.000 1.266 8 P CA -0.410 62.726 63.100 0.059 0.000 0.807 8 P CB 0.809 32.537 31.700 0.048 0.000 1.094 9 A N 1.258 124.107 122.820 0.049 0.000 1.877 9 A HA -0.016 4.292 4.320 -0.020 0.000 0.216 9 A C 1.233 178.843 177.584 0.044 0.000 1.186 9 A CA 1.324 53.386 52.037 0.042 0.000 0.620 9 A CB -0.920 18.101 19.000 0.035 0.000 0.822 9 A HN 0.543 nan 8.150 nan 0.000 0.443 10 I N -0.136 120.463 120.570 0.048 0.000 2.418 10 I HA 0.332 4.490 4.170 -0.020 0.000 0.287 10 I C -0.887 175.266 176.117 0.059 0.000 1.008 10 I CA -0.229 61.105 61.300 0.057 0.000 1.104 10 I CB 1.932 39.966 38.000 0.055 0.000 1.264 10 I HN 0.096 nan 8.210 nan 0.000 0.438 11 L N 5.517 126.780 121.223 0.067 0.000 2.272 11 L HA 0.343 4.671 4.340 -0.020 0.000 0.284 11 L C 0.375 177.283 176.870 0.064 0.000 1.045 11 L CA -0.075 54.798 54.840 0.055 0.000 0.842 11 L CB 1.296 43.382 42.059 0.044 0.000 1.224 11 L HN 0.630 nan 8.230 nan 0.000 0.430 12 S N 3.943 119.681 115.700 0.063 0.000 2.510 12 S HA 0.595 5.052 4.470 -0.020 0.000 0.279 12 S C -0.103 174.527 174.600 0.051 0.000 1.284 12 S CA -0.368 57.877 58.200 0.076 0.000 1.059 12 S CB 0.545 63.794 63.200 0.082 0.000 0.901 12 S HN 0.703 nan 8.310 nan 0.000 0.491 13 A N 4.610 127.458 122.820 0.046 0.000 2.402 13 A HA 0.627 4.935 4.320 -0.020 0.000 0.291 13 A C -0.002 177.581 177.584 -0.002 0.000 1.051 13 A CA -0.667 51.378 52.037 0.013 0.000 0.716 13 A CB 1.413 20.412 19.000 -0.002 0.000 1.223 13 A HN 0.697 nan 8.150 nan 0.000 0.425 14 S N 2.893 118.587 115.700 -0.010 0.000 2.585 14 S HA 0.425 4.882 4.470 -0.020 0.000 0.273 14 S C -2.380 172.194 174.600 -0.043 0.000 1.339 14 S CA -0.459 57.724 58.200 -0.028 0.000 1.028 14 S CB 0.258 63.447 63.200 -0.018 0.000 0.906 14 S HN 0.585 nan 8.310 nan 0.000 0.528 15 P HA 0.187 nan 4.420 nan 0.000 0.265 15 P C 0.861 178.133 177.300 -0.046 0.000 1.193 15 P CA 0.788 63.856 63.100 -0.053 0.000 0.765 15 P CB 0.207 31.872 31.700 -0.058 0.000 0.823 16 G N 1.392 110.161 108.800 -0.052 0.000 2.179 16 G HA2 -0.278 3.670 3.960 -0.020 0.000 0.260 16 G HA3 -0.278 3.670 3.960 -0.020 0.000 0.260 16 G C 0.244 175.111 174.900 -0.055 0.000 0.977 16 G CA 0.070 45.139 45.100 -0.052 0.000 0.641 16 G HN 0.645 nan 8.290 nan 0.000 0.533 17 E N 0.646 120.814 120.200 -0.054 0.000 2.373 17 E HA 0.431 4.769 4.350 -0.020 0.000 0.263 17 E C 0.267 176.825 176.600 -0.070 0.000 1.073 17 E CA -0.551 55.818 56.400 -0.052 0.000 0.894 17 E CB 0.370 30.047 29.700 -0.039 0.000 1.008 17 E HN 0.264 nan 8.360 nan 0.000 0.420 18 K N 3.812 124.173 120.400 -0.065 0.000 2.267 18 K HA 0.236 4.544 4.320 -0.020 0.000 0.282 18 K C -0.733 175.824 176.600 -0.070 0.000 1.078 18 K CA -0.577 55.664 56.287 -0.077 0.000 0.903 18 K CB 0.539 33.000 32.500 -0.066 0.000 1.111 18 K HN 0.378 nan 8.250 nan 0.000 0.475 19 V N 0.120 119.980 119.914 -0.089 0.000 3.126 19 V HA 0.714 4.822 4.120 -0.020 0.000 0.314 19 V C -0.738 175.299 176.094 -0.096 0.000 1.138 19 V CA -0.741 61.513 62.300 -0.077 0.000 1.034 19 V CB 2.030 33.813 31.823 -0.066 0.000 1.075 19 V HN 0.697 nan 8.190 nan 0.000 0.442 20 T N 3.272 117.780 114.554 -0.076 0.000 2.993 20 T HA 0.635 4.973 4.350 -0.020 0.000 0.312 20 T C -0.550 174.115 174.700 -0.058 0.000 1.115 20 T CA -0.556 61.493 62.100 -0.084 0.000 1.027 20 T CB 1.458 70.292 68.868 -0.056 0.000 1.116 20 T HN 1.058 nan 8.240 nan 0.000 0.464 21 M N 1.050 120.601 119.600 -0.083 0.000 2.644 21 M HA 0.837 5.305 4.480 -0.020 0.000 0.316 21 M C -0.357 175.995 176.300 0.087 0.000 1.200 21 M CA -0.804 54.501 55.300 0.007 0.000 0.944 21 M CB 1.896 34.508 32.600 0.019 0.000 1.691 21 M HN 0.601 nan 8.290 nan 0.000 0.471 22 T N -1.080 113.590 114.554 0.194 0.000 2.887 22 T HA 0.581 4.919 4.350 -0.020 0.000 0.288 22 T C -1.050 173.871 174.700 0.369 0.000 1.021 22 T CA -0.768 61.494 62.100 0.271 0.000 1.000 22 T CB 1.633 70.600 68.868 0.164 0.000 1.034 22 T HN 0.917 nan 8.240 nan 0.000 0.467 23 c N 3.316 122.177 118.600 0.436 0.000 2.301 23 c HA 0.782 5.340 4.570 -0.020 0.000 0.323 23 c C -0.126 174.115 174.090 0.252 0.000 1.265 23 c CA -0.557 55.944 56.329 0.287 0.000 1.503 23 c CB -0.496 42.088 42.510 0.123 0.000 2.195 23 c HN 1.036 nan 8.230 nan 0.000 0.477 24 R N 3.358 123.958 120.500 0.166 0.000 2.589 24 R HA 0.785 5.113 4.340 -0.020 0.000 0.293 24 R C -0.405 175.964 176.300 0.115 0.000 0.963 24 R CA 0.057 56.240 56.100 0.139 0.000 0.905 24 R CB 1.721 32.079 30.300 0.098 0.000 1.144 24 R HN 0.882 nan 8.270 nan 0.000 0.459 25 A N 1.096 123.990 122.820 0.124 0.000 2.356 25 A HA 0.409 4.716 4.320 -0.020 0.000 0.323 25 A C 0.396 178.031 177.584 0.085 0.000 1.119 25 A CA -0.626 51.475 52.037 0.106 0.000 0.790 25 A CB 1.650 20.738 19.000 0.146 0.000 1.273 25 A HN 0.762 nan 8.150 nan 0.000 0.452 26 S N 0.281 116.023 115.700 0.071 0.000 2.382 26 S HA -0.009 4.449 4.470 -0.020 0.000 0.228 26 S C 0.942 175.591 174.600 0.081 0.000 1.027 26 S CA 1.650 59.887 58.200 0.061 0.000 0.991 26 S CB -0.093 63.130 63.200 0.039 0.000 0.823 26 S HN 0.763 nan 8.310 nan 0.000 0.469 27 S N 0.080 115.848 115.700 0.114 0.000 2.709 27 S HA 0.478 4.936 4.470 -0.020 0.000 0.302 27 S C -0.387 174.288 174.600 0.125 0.000 1.127 27 S CA -0.777 57.501 58.200 0.129 0.000 0.905 27 S CB 1.691 65.010 63.200 0.198 0.000 1.151 27 S HN 0.292 nan 8.310 nan 0.000 0.510 28 S N 0.744 116.505 115.700 0.102 0.000 2.552 28 S HA 0.351 4.809 4.470 -0.020 0.000 0.289 28 S C -0.521 174.154 174.600 0.126 0.000 1.304 28 S CA -0.236 58.021 58.200 0.094 0.000 1.063 28 S CB -0.317 62.916 63.200 0.054 0.000 0.848 28 S HN 0.453 nan 8.310 nan 0.000 0.499 29 V N 4.752 124.771 119.914 0.176 0.000 2.823 29 V HA 0.337 4.445 4.120 -0.020 0.000 0.312 29 V C 0.924 177.135 176.094 0.195 0.000 1.072 29 V CA -0.613 61.801 62.300 0.189 0.000 0.937 29 V CB 2.050 33.990 31.823 0.195 0.000 1.013 29 V HN 1.028 nan 8.190 nan 0.000 0.430 30 S N 1.825 117.619 115.700 0.156 0.000 2.371 30 S HA 0.093 4.551 4.470 -0.020 0.000 0.224 30 S C -0.040 174.510 174.600 -0.083 0.000 1.029 30 S CA 1.212 59.461 58.200 0.082 0.000 0.978 30 S CB -0.080 63.251 63.200 0.219 0.000 0.833 30 S HN 0.648 nan 8.310 nan 0.000 0.466 31 Y N -0.880 119.469 120.300 0.082 0.000 2.615 31 Y HA 0.673 5.210 4.550 -0.022 0.000 0.341 31 Y C -0.520 175.209 175.900 -0.286 0.000 1.089 31 Y CA -1.230 56.846 58.100 -0.040 0.000 1.049 31 Y CB 1.381 39.840 38.460 -0.002 0.000 1.296 31 Y HN -0.018 nan 8.280 nan 0.000 0.470 32 M N 1.560 120.961 119.600 -0.331 0.000 2.535 32 M HA 0.468 4.936 4.480 -0.020 0.000 0.314 32 M C -1.573 174.476 176.300 -0.418 0.000 1.153 32 M CA -0.604 54.380 55.300 -0.527 0.000 0.924 32 M CB 1.427 33.487 32.600 -0.899 0.000 1.710 32 M HN 0.578 nan 8.290 nan 0.000 0.451 33 H N 1.552 120.487 119.070 -0.224 0.000 2.768 33 H HA 0.479 5.022 4.556 -0.020 0.000 0.371 33 H C -1.713 173.445 175.328 -0.284 0.000 1.151 33 H CA -0.276 55.721 56.048 -0.086 0.000 1.165 33 H CB 1.503 31.284 29.762 0.031 0.000 1.722 33 H HN 0.733 nan 8.280 nan 0.000 0.543 34 W N 1.835 123.205 121.300 0.117 0.000 2.883 34 W HA 0.401 5.052 4.660 -0.014 0.000 0.335 34 W C -1.163 175.381 176.519 0.041 0.000 1.083 34 W CA -0.552 56.910 57.345 0.196 0.000 1.233 34 W CB 1.193 30.799 29.460 0.243 0.000 1.412 34 W HN 0.404 nan 8.180 nan 0.000 0.490 35 Y N 0.940 121.579 120.300 0.566 0.000 2.524 35 Y HA 0.432 4.971 4.550 -0.018 0.000 0.344 35 Y C -0.032 175.979 175.900 0.185 0.000 1.012 35 Y CA -1.479 56.858 58.100 0.394 0.000 1.068 35 Y CB 1.984 40.623 38.460 0.299 0.000 1.249 35 Y HN 0.297 nan 8.280 nan 0.000 0.468 36 Q N 2.530 122.306 119.800 -0.039 0.000 2.307 36 Q HA 0.360 4.687 4.340 -0.020 0.000 0.262 36 Q C -1.426 174.381 176.000 -0.322 0.000 0.961 36 Q CA -0.773 54.632 55.803 -0.663 0.000 0.882 36 Q CB 1.556 29.378 28.738 -1.526 0.000 1.264 36 Q HN 0.802 nan 8.270 nan 0.000 0.446 37 Q N 3.832 123.456 119.800 -0.293 0.000 2.292 37 Q HA 0.358 4.686 4.340 -0.020 0.000 0.270 37 Q C -1.539 174.367 176.000 -0.157 0.000 1.024 37 Q CA -0.575 55.153 55.803 -0.125 0.000 0.768 37 Q CB 1.496 30.253 28.738 0.033 0.000 1.250 37 Q HN 0.490 nan 8.270 nan 0.000 0.447 38 K N 4.317 124.641 120.400 -0.128 0.000 2.159 38 K HA 0.451 4.759 4.320 -0.020 0.000 0.266 38 K C -2.493 174.077 176.600 -0.049 0.000 0.975 38 K CA -1.946 54.285 56.287 -0.093 0.000 0.865 38 K CB 1.326 33.776 32.500 -0.085 0.000 1.087 38 K HN 0.434 nan 8.250 nan 0.000 0.446 39 P HA -0.091 nan 4.420 nan 0.000 0.264 39 P C 0.633 177.922 177.300 -0.018 0.000 1.183 39 P CA 0.980 64.071 63.100 -0.014 0.000 0.763 39 P CB 0.500 32.202 31.700 0.002 0.000 0.807 40 G N 1.523 110.310 108.800 -0.021 0.000 2.234 40 G HA2 -0.206 3.742 3.960 -0.020 0.000 0.235 40 G HA3 -0.206 3.742 3.960 -0.020 0.000 0.235 40 G C 0.275 175.160 174.900 -0.025 0.000 0.997 40 G CA 0.279 45.367 45.100 -0.021 0.000 0.623 40 G HN 0.855 nan 8.290 nan 0.000 0.514 41 S N -0.273 115.409 115.700 -0.029 0.000 2.677 41 S HA 0.825 5.283 4.470 -0.020 0.000 0.304 41 S C 0.194 174.769 174.600 -0.041 0.000 1.108 41 S CA 0.565 58.748 58.200 -0.028 0.000 0.944 41 S CB 1.909 65.099 63.200 -0.017 0.000 1.127 41 S HN 1.834 nan 8.310 nan 0.000 0.511 42 S N 0.509 116.189 115.700 -0.034 0.000 2.603 42 S HA 0.509 4.967 4.470 -0.020 0.000 0.268 42 S C -2.809 171.772 174.600 -0.031 0.000 1.317 42 S CA -0.914 57.255 58.200 -0.051 0.000 1.012 42 S CB -0.544 62.636 63.200 -0.033 0.000 0.926 42 S HN 0.585 nan 8.310 nan 0.000 0.539 43 P HA 0.188 nan 4.420 nan 0.000 0.265 43 P C -0.832 176.581 177.300 0.188 0.000 1.193 43 P CA -0.012 63.096 63.100 0.014 0.000 0.765 43 P CB 0.231 31.835 31.700 -0.159 0.000 0.823 44 K N 4.724 125.274 120.400 0.249 0.000 2.265 44 K HA 0.352 4.660 4.320 -0.020 0.000 0.267 44 K C -2.446 174.427 176.600 0.455 0.000 0.994 44 K CA -2.146 54.330 56.287 0.314 0.000 0.860 44 K CB 0.870 33.521 32.500 0.252 0.000 1.099 44 K HN 0.269 nan 8.250 nan 0.000 0.448 45 P HA -0.134 nan 4.420 nan 0.000 0.260 45 P C -0.344 177.144 177.300 0.314 0.000 1.185 45 P CA 0.398 63.601 63.100 0.172 0.000 0.763 45 P CB 0.378 32.160 31.700 0.137 0.000 0.776 46 W N 4.283 125.554 121.300 -0.050 0.000 3.772 46 W HA 0.283 4.931 4.660 -0.021 0.000 0.224 46 W C -0.090 176.461 176.519 0.052 0.000 1.009 46 W CA 0.096 57.438 57.345 -0.004 0.000 1.889 46 W CB 0.572 30.047 29.460 0.026 0.000 0.909 46 W HN 0.107 nan 8.180 nan 0.000 0.794 47 I N 1.549 122.300 120.570 0.301 0.000 2.466 47 I HA 0.190 4.347 4.170 -0.020 0.000 0.289 47 I C -1.179 175.109 176.117 0.285 0.000 1.026 47 I CA -1.144 60.293 61.300 0.229 0.000 1.078 47 I CB 1.756 39.920 38.000 0.273 0.000 1.249 47 I HN -0.119 nan 8.210 nan 0.000 0.429 48 Y N 5.073 125.435 120.300 0.102 0.000 2.364 48 Y HA 0.846 5.383 4.550 -0.021 0.000 0.340 48 Y C 0.161 176.025 175.900 -0.060 0.000 0.975 48 Y CA -1.334 56.843 58.100 0.130 0.000 1.089 48 Y CB 1.315 39.886 38.460 0.185 0.000 1.192 48 Y HN 0.825 nan 8.280 nan 0.000 0.454 49 A N 3.941 126.555 122.820 -0.342 0.000 2.399 49 A HA -0.155 4.153 4.320 -0.020 0.000 0.673 49 A C -2.056 175.492 177.584 -0.061 0.000 0.159 49 A CA -0.179 51.780 52.037 -0.130 0.000 0.103 49 A CB -1.324 17.650 19.000 -0.043 0.000 3.899 49 A HN 0.720 nan 8.150 nan 0.000 0.537 50 P HA -0.174 nan 4.420 nan 0.000 0.219 50 P C 1.542 178.891 177.300 0.080 0.000 1.145 50 P CA 1.992 65.163 63.100 0.119 0.000 0.813 50 P CB 0.222 32.055 31.700 0.222 0.000 0.771 51 S N -2.484 113.217 115.700 0.002 0.000 2.502 51 S HA 0.107 4.565 4.470 -0.020 0.000 0.228 51 S C 0.819 175.340 174.600 -0.133 0.000 1.061 51 S CA -0.249 57.927 58.200 -0.040 0.000 0.935 51 S CB -0.396 62.790 63.200 -0.023 0.000 0.809 51 S HN 0.116 nan 8.310 nan 0.000 0.510 52 N N 1.610 120.136 118.700 -0.291 0.000 2.514 52 N HA 0.287 5.015 4.740 -0.020 0.000 0.277 52 N C -1.245 173.979 175.510 -0.477 0.000 1.126 52 N CA -0.050 52.693 53.050 -0.511 0.000 0.978 52 N CB 0.982 38.857 38.487 -1.020 0.000 1.106 52 N HN 0.264 nan 8.380 nan 0.000 0.461 53 L N 2.347 123.427 121.223 -0.239 0.000 2.264 53 L HA 0.348 4.676 4.340 -0.020 0.000 0.289 53 L C 0.845 177.791 176.870 0.127 0.000 1.044 53 L CA -0.603 54.176 54.840 -0.102 0.000 0.807 53 L CB 1.062 43.046 42.059 -0.125 0.000 1.192 53 L HN 0.543 nan 8.230 nan 0.000 0.425 54 A N 2.814 125.748 122.820 0.190 0.000 2.583 54 A HA 0.180 4.488 4.320 -0.020 0.000 0.231 54 A C 0.695 178.264 177.584 -0.025 0.000 1.065 54 A CA -0.081 52.047 52.037 0.151 0.000 0.760 54 A CB 0.030 19.063 19.000 0.056 0.000 1.001 54 A HN 0.800 nan 8.150 nan 0.000 0.509 55 S N 0.811 116.493 115.700 -0.030 0.000 2.549 55 S HA 0.469 4.927 4.470 -0.020 0.000 0.283 55 S C 1.210 175.758 174.600 -0.086 0.000 1.320 55 S CA 0.177 58.349 58.200 -0.047 0.000 1.058 55 S CB 0.761 63.941 63.200 -0.034 0.000 0.882 55 S HN 2.553 nan 8.310 nan 0.000 0.498 56 G N 1.386 110.130 108.800 -0.093 0.000 2.254 56 G HA2 -0.245 3.703 3.960 -0.020 0.000 0.225 56 G HA3 -0.245 3.703 3.960 -0.020 0.000 0.225 56 G C 0.023 174.806 174.900 -0.195 0.000 1.003 56 G CA -0.199 44.843 45.100 -0.097 0.000 0.622 56 G HN 1.243 nan 8.290 nan 0.000 0.507 57 V N 3.534 123.219 119.914 -0.381 0.000 2.470 57 V HA 0.413 4.521 4.120 -0.020 0.000 0.276 57 V C -1.203 174.753 176.094 -0.231 0.000 1.040 57 V CA -0.981 60.932 62.300 -0.646 0.000 1.008 57 V CB 0.882 32.013 31.823 -1.154 0.000 0.990 57 V HN 0.238 nan 8.190 nan 0.000 0.477 58 P HA 0.170 nan 4.420 nan 0.000 0.269 58 P C 0.342 177.719 177.300 0.129 0.000 1.215 58 P CA -0.239 62.924 63.100 0.105 0.000 0.780 58 P CB 0.695 32.514 31.700 0.198 0.000 0.898 59 A N 2.840 125.690 122.820 0.050 0.000 2.261 59 A HA -0.074 4.234 4.320 -0.020 0.000 0.208 59 A C 1.735 179.320 177.584 0.002 0.000 1.223 59 A CA 0.293 52.345 52.037 0.025 0.000 0.833 59 A CB -0.941 18.058 19.000 -0.001 0.000 0.830 59 A HN 0.648 nan 8.150 nan 0.000 0.483 60 R N -1.668 118.821 120.500 -0.019 0.000 2.240 60 R HA 0.136 4.463 4.340 -0.020 0.000 0.203 60 R C -0.546 175.604 176.300 -0.250 0.000 1.011 60 R CA 0.104 56.114 56.100 -0.149 0.000 1.007 60 R CB -0.321 29.849 30.300 -0.217 0.000 0.911 60 R HN 0.307 nan 8.270 nan 0.000 0.468 61 F N 2.328 122.255 119.950 -0.038 0.000 2.438 61 F HA 0.256 4.771 4.527 -0.020 0.000 0.356 61 F C 0.314 176.059 175.800 -0.091 0.000 1.099 61 F CA -0.211 57.757 58.000 -0.054 0.000 1.185 61 F CB 1.411 40.397 39.000 -0.024 0.000 1.115 61 F HN 0.061 nan 8.300 nan 0.000 0.526 62 S N 1.196 116.924 115.700 0.046 0.000 2.595 62 S HA 0.967 5.425 4.470 -0.020 0.000 0.281 62 S C -0.507 174.060 174.600 -0.054 0.000 1.117 62 S CA -0.996 57.194 58.200 -0.017 0.000 0.873 62 S CB 1.995 65.170 63.200 -0.042 0.000 1.108 62 S HN 0.925 nan 8.310 nan 0.000 0.477 63 G N -0.414 108.359 108.800 -0.044 0.000 2.718 63 G HA2 0.688 4.635 3.960 -0.020 0.000 0.295 63 G HA3 0.688 4.635 3.960 -0.020 0.000 0.295 63 G C -1.319 173.600 174.900 0.033 0.000 1.421 63 G CA -0.544 44.533 45.100 -0.038 0.000 0.902 63 G HN 0.919 nan 8.290 nan 0.000 0.501 64 S N -1.015 114.744 115.700 0.099 0.000 2.615 64 S HA 0.949 5.407 4.470 -0.020 0.000 0.269 64 S C -0.214 174.510 174.600 0.206 0.000 1.161 64 S CA 0.800 59.065 58.200 0.108 0.000 0.817 64 S CB 1.503 64.727 63.200 0.041 0.000 1.131 64 S HN 2.704 nan 8.310 nan 0.000 0.467 65 G N 1.020 109.871 108.800 0.085 0.000 2.406 65 G HA2 0.362 4.310 3.960 -0.020 0.000 0.680 65 G HA3 0.362 4.310 3.960 -0.020 0.000 0.680 65 G C -0.933 173.788 174.900 -0.300 0.000 1.338 65 G CA -0.072 44.951 45.100 -0.128 0.000 0.941 65 G HN 1.112 nan 8.290 nan 0.000 0.633 66 S N -1.083 114.285 115.700 -0.554 0.000 2.720 66 S HA 0.932 5.390 4.470 -0.020 0.000 0.287 66 S C 1.232 175.542 174.600 -0.483 0.000 1.168 66 S CA 0.756 58.709 58.200 -0.412 0.000 0.832 66 S CB 1.140 64.229 63.200 -0.184 0.000 1.166 66 S HN 2.758 nan 8.310 nan 0.000 0.493 67 G N 1.871 110.548 108.800 -0.205 0.000 2.692 67 G HA2 -0.395 3.553 3.960 -0.020 0.000 0.339 67 G HA3 -0.395 3.553 3.960 -0.020 0.000 0.339 67 G C 0.986 175.847 174.900 -0.065 0.000 1.226 67 G CA 2.021 47.061 45.100 -0.101 0.000 0.979 67 G HN 1.577 nan 8.290 nan 0.000 0.549 68 T N -2.849 111.660 114.554 -0.075 0.000 3.054 68 T HA 0.573 4.911 4.350 -0.020 0.000 0.255 68 T C 0.791 175.484 174.700 -0.011 0.000 1.035 68 T CA 1.252 63.370 62.100 0.030 0.000 0.941 68 T CB 0.434 69.332 68.868 0.050 0.000 1.026 68 T HN 1.163 nan 8.240 nan 0.000 0.533 69 S N 0.726 116.290 115.700 -0.227 0.000 2.474 69 S HA 0.691 5.149 4.470 -0.020 0.000 0.321 69 S C -1.661 172.726 174.600 -0.355 0.000 1.080 69 S CA -0.690 57.413 58.200 -0.161 0.000 1.106 69 S CB 0.264 63.400 63.200 -0.106 0.000 0.984 69 S HN 0.424 nan 8.310 nan 0.000 0.464 70 Y N 1.519 121.896 120.300 0.129 0.000 2.576 70 Y HA 0.633 5.171 4.550 -0.021 0.000 0.346 70 Y C 0.151 176.204 175.900 0.255 0.000 1.018 70 Y CA -0.820 57.397 58.100 0.196 0.000 1.050 70 Y CB 2.348 40.965 38.460 0.262 0.000 1.280 70 Y HN 0.628 nan 8.280 nan 0.000 0.474 71 S N 1.887 117.821 115.700 0.391 0.000 2.750 71 S HA 0.484 4.942 4.470 -0.020 0.000 0.276 71 S C -1.779 172.785 174.600 -0.059 0.000 1.165 71 S CA -0.751 57.555 58.200 0.177 0.000 1.047 71 S CB 0.977 64.222 63.200 0.074 0.000 1.056 71 S HN 0.624 nan 8.310 nan 0.000 0.481 72 L N 3.061 123.992 121.223 -0.486 0.000 2.349 72 L HA 0.830 5.158 4.340 -0.020 0.000 0.275 72 L C -0.041 176.591 176.870 -0.397 0.000 1.115 72 L CA 0.817 55.191 54.840 -0.776 0.000 0.820 72 L CB 1.231 42.283 42.059 -1.678 0.000 1.135 72 L HN 0.995 nan 8.230 nan 0.000 0.445 73 T N 5.780 120.184 114.554 -0.251 0.000 2.971 73 T HA 0.587 4.925 4.350 -0.020 0.000 0.304 73 T C -0.812 173.786 174.700 -0.169 0.000 1.038 73 T CA -0.497 61.496 62.100 -0.178 0.000 1.007 73 T CB 0.434 69.228 68.868 -0.123 0.000 1.055 73 T HN 0.501 nan 8.240 nan 0.000 0.451 74 I N 4.982 125.416 120.570 -0.227 0.000 2.330 74 I HA 0.257 4.415 4.170 -0.020 0.000 0.289 74 I C 1.668 177.633 176.117 -0.254 0.000 1.001 74 I CA -0.695 60.391 61.300 -0.357 0.000 1.193 74 I CB 1.857 39.583 38.000 -0.458 0.000 1.345 74 I HN 0.846 nan 8.210 nan 0.000 0.461 75 S N 5.769 121.330 115.700 -0.231 0.000 2.387 75 S HA -0.089 4.369 4.470 -0.020 0.000 0.226 75 S C 0.939 175.456 174.600 -0.138 0.000 1.026 75 S CA 0.383 58.492 58.200 -0.152 0.000 0.972 75 S CB -0.068 63.060 63.200 -0.120 0.000 0.814 75 S HN 0.772 nan 8.310 nan 0.000 0.477 76 R N 0.443 120.843 120.500 -0.167 0.000 2.483 76 R HA 0.624 4.952 4.340 -0.020 0.000 0.303 76 R C -1.752 174.453 176.300 -0.159 0.000 0.987 76 R CA -0.698 55.323 56.100 -0.131 0.000 0.881 76 R CB 1.573 31.816 30.300 -0.094 0.000 1.177 76 R HN 0.051 nan 8.270 nan 0.000 0.451 77 V N 4.025 123.862 119.914 -0.129 0.000 2.637 77 V HA 0.144 4.252 4.120 -0.020 0.000 0.296 77 V C 0.232 176.281 176.094 -0.075 0.000 1.046 77 V CA 0.283 62.512 62.300 -0.118 0.000 1.066 77 V CB 1.141 32.915 31.823 -0.082 0.000 0.968 77 V HN 0.814 nan 8.190 nan 0.000 0.483 78 E N 2.724 122.896 120.200 -0.046 0.000 2.277 78 E HA 0.524 4.862 4.350 -0.020 0.000 0.266 78 E C 0.857 177.470 176.600 0.022 0.000 0.901 78 E CA -0.338 56.058 56.400 -0.006 0.000 0.782 78 E CB 2.105 31.814 29.700 0.015 0.000 1.228 78 E HN 0.603 nan 8.360 nan 0.000 0.424 79 A N 2.055 124.878 122.820 0.005 0.000 1.903 79 A HA -0.278 4.029 4.320 -0.020 0.000 0.219 79 A C 1.560 179.159 177.584 0.024 0.000 1.191 79 A CA 2.083 54.116 52.037 -0.007 0.000 0.638 79 A CB -0.614 18.371 19.000 -0.025 0.000 0.823 79 A HN 0.629 nan 8.150 nan 0.000 0.451 80 E N 0.501 120.738 120.200 0.062 0.000 2.516 80 E HA -0.038 4.300 4.350 -0.020 0.000 0.199 80 E C 0.666 177.352 176.600 0.143 0.000 1.069 80 E CA 0.848 57.303 56.400 0.090 0.000 0.876 80 E CB -0.146 29.625 29.700 0.119 0.000 0.843 80 E HN 0.574 nan 8.360 nan 0.000 0.530 81 D N 0.843 121.349 120.400 0.177 0.000 2.333 81 D HA 0.043 4.671 4.640 -0.020 0.000 0.208 81 D C 0.375 176.823 176.300 0.246 0.000 0.984 81 D CA 0.401 54.583 54.000 0.302 0.000 0.873 81 D CB -0.122 40.847 40.800 0.281 0.000 0.935 81 D HN 0.185 nan 8.370 nan 0.000 0.521 82 A N 0.797 123.688 122.820 0.119 0.000 2.524 82 A HA 0.424 4.732 4.320 -0.020 0.000 0.271 82 A C 0.459 178.048 177.584 0.007 0.000 1.097 82 A CA 0.713 52.793 52.037 0.072 0.000 0.791 82 A CB -0.399 18.607 19.000 0.009 0.000 1.028 82 A HN 0.221 nan 8.150 nan 0.000 0.518 83 A N 2.432 125.242 122.820 -0.016 0.000 2.438 83 A HA 0.762 5.070 4.320 -0.020 0.000 0.301 83 A C -0.251 177.197 177.584 -0.227 0.000 1.101 83 A CA -0.360 51.550 52.037 -0.211 0.000 0.621 83 A CB 0.292 18.998 19.000 -0.491 0.000 1.350 83 A HN 0.806 nan 8.150 nan 0.000 0.496 84 T N 1.015 115.386 114.554 -0.305 0.000 2.795 84 T HA 0.613 4.951 4.350 -0.020 0.000 0.282 84 T C -1.458 172.978 174.700 -0.441 0.000 0.980 84 T CA 0.340 62.284 62.100 -0.260 0.000 1.012 84 T CB 0.265 69.026 68.868 -0.178 0.000 0.936 84 T HN 0.335 nan 8.240 nan 0.000 0.457 85 Y N 1.970 122.218 120.300 -0.087 0.000 2.331 85 Y HA 0.490 5.027 4.550 -0.021 0.000 0.338 85 Y C -0.435 175.516 175.900 0.085 0.000 0.976 85 Y CA -1.012 57.153 58.100 0.108 0.000 1.137 85 Y CB 0.820 39.402 38.460 0.203 0.000 1.172 85 Y HN 0.581 nan 8.280 nan 0.000 0.478 86 Y N 2.145 122.705 120.300 0.433 0.000 2.377 86 Y HA 0.513 5.051 4.550 -0.020 0.000 0.339 86 Y C 0.368 176.380 175.900 0.188 0.000 1.011 86 Y CA -1.249 57.029 58.100 0.296 0.000 1.093 86 Y CB 1.207 39.811 38.460 0.240 0.000 1.201 86 Y HN 0.737 nan 8.280 nan 0.000 0.455 87 c N 2.252 120.785 118.600 -0.112 0.000 2.351 87 c HA 0.806 5.364 4.570 -0.020 0.000 0.359 87 c C -0.582 173.351 174.090 -0.262 0.000 1.193 87 c CA -0.593 55.346 56.329 -0.650 0.000 2.270 87 c CB 1.396 43.142 42.510 -1.274 0.000 2.369 87 c HN 0.843 nan 8.230 nan 0.000 0.553 88 Q N 1.420 121.022 119.800 -0.329 0.000 2.320 88 Q HA 0.441 4.769 4.340 -0.020 0.000 0.272 88 Q C -1.715 174.085 176.000 -0.333 0.000 1.023 88 Q CA 0.027 55.563 55.803 -0.446 0.000 0.855 88 Q CB 2.415 30.775 28.738 -0.629 0.000 1.367 88 Q HN 1.028 nan 8.270 nan 0.000 0.406 89 Q N 0.977 120.549 119.800 -0.380 0.000 2.301 89 Q HA 0.510 4.838 4.340 -0.020 0.000 0.267 89 Q C -0.575 175.269 176.000 -0.259 0.000 1.035 89 Q CA -0.376 55.325 55.803 -0.171 0.000 0.856 89 Q CB 1.286 29.984 28.738 -0.067 0.000 1.337 89 Q HN 0.700 nan 8.270 nan 0.000 0.450 90 W N 0.732 122.035 121.300 0.004 0.000 2.901 90 W HA 0.231 4.882 4.660 -0.014 0.000 0.281 90 W C 1.696 178.242 176.519 0.046 0.000 1.167 90 W CA 0.316 57.660 57.345 -0.002 0.000 1.506 90 W CB 0.618 30.071 29.460 -0.012 0.000 0.985 90 W HN 0.728 nan 8.180 nan 0.000 0.590 91 S N 0.694 116.560 115.700 0.278 0.000 2.380 91 S HA -0.233 4.225 4.470 -0.020 0.000 0.229 91 S C 0.313 175.003 174.600 0.151 0.000 1.050 91 S CA 1.156 59.468 58.200 0.186 0.000 1.100 91 S CB -0.661 62.627 63.200 0.147 0.000 0.984 91 S HN -0.007 nan 8.310 nan 0.000 0.434 92 F N 2.728 122.723 119.950 0.075 0.000 2.408 92 F HA 0.428 4.955 4.527 -0.001 0.000 0.344 92 F C 0.255 176.078 175.800 0.038 0.000 1.112 92 F CA -2.002 56.028 58.000 0.050 0.000 1.096 92 F CB 0.518 39.536 39.000 0.030 0.000 1.129 92 F HN -0.016 nan 8.300 nan 0.000 0.486 93 N N 6.786 125.761 118.700 0.459 0.000 2.430 93 N HA 0.231 4.958 4.740 -0.020 0.000 0.265 93 N C -2.714 172.891 175.510 0.159 0.000 1.100 93 N CA -1.234 51.966 53.050 0.251 0.000 0.961 93 N CB 0.707 39.318 38.487 0.206 0.000 1.075 93 N HN 0.249 nan 8.380 nan 0.000 0.478 94 P HA 0.429 nan 4.420 nan 0.000 0.284 94 P C -2.907 174.374 177.300 -0.033 0.000 1.258 94 P CA -1.580 61.531 63.100 0.018 0.000 0.824 94 P CB 0.561 32.253 31.700 -0.014 0.000 1.038 95 P HA 0.084 nan 4.420 nan 0.000 0.268 95 P C -0.385 176.735 177.300 -0.301 0.000 1.204 95 P CA 0.447 63.347 63.100 -0.334 0.000 0.768 95 P CB 0.224 31.493 31.700 -0.719 0.000 0.842 96 T N 0.116 114.465 114.554 -0.342 0.000 2.906 96 T HA 0.705 5.043 4.350 -0.020 0.000 0.295 96 T C -0.675 173.835 174.700 -0.317 0.000 1.061 96 T CA -0.603 61.392 62.100 -0.176 0.000 1.000 96 T CB 0.933 69.753 68.868 -0.080 0.000 1.103 96 T HN 0.053 nan 8.240 nan 0.000 0.486 97 F N 0.422 120.289 119.950 -0.138 0.000 2.492 97 F HA 0.686 5.195 4.527 -0.029 0.000 0.327 97 F C 1.267 177.060 175.800 -0.013 0.000 1.079 97 F CA -0.667 57.273 58.000 -0.099 0.000 0.967 97 F CB 1.463 40.373 39.000 -0.151 0.000 1.169 97 F HN 1.019 nan 8.300 nan 0.000 0.472 98 G N 0.334 109.252 108.800 0.196 0.000 2.732 98 G HA2 0.328 4.276 3.960 -0.020 0.000 0.244 98 G HA3 0.328 4.276 3.960 -0.020 0.000 0.244 98 G C 0.680 175.745 174.900 0.276 0.000 1.226 98 G CA 0.011 45.212 45.100 0.168 0.000 0.860 98 G HN 0.923 nan 8.290 nan 0.000 0.583 99 A N -0.483 122.438 122.820 0.168 0.000 2.206 99 A HA 0.535 4.843 4.320 -0.020 0.000 0.211 99 A C 1.479 179.101 177.584 0.064 0.000 1.158 99 A CA 1.364 53.500 52.037 0.165 0.000 0.761 99 A CB -0.817 18.238 19.000 0.092 0.000 0.801 99 A HN 2.602 nan 8.150 nan 0.000 0.473 100 G N -1.921 106.817 108.800 -0.103 0.000 2.788 100 G HA2 0.040 3.988 3.960 -0.020 0.000 0.686 100 G HA3 0.040 3.988 3.960 -0.020 0.000 0.686 100 G C -0.462 174.327 174.900 -0.184 0.000 1.147 100 G CA -0.349 44.428 45.100 -0.538 0.000 0.755 100 G HN 0.532 nan 8.290 nan 0.000 0.634 101 T N 3.021 117.539 114.554 -0.060 0.000 2.756 101 T HA 0.463 4.801 4.350 -0.020 0.000 0.290 101 T C 0.478 175.228 174.700 0.082 0.000 0.985 101 T CA -0.464 61.674 62.100 0.063 0.000 0.955 101 T CB 1.316 70.279 68.868 0.159 0.000 0.930 101 T HN 0.641 nan 8.240 nan 0.000 0.451 102 K N 3.944 124.373 120.400 0.048 0.000 2.276 102 K HA 0.291 4.599 4.320 -0.020 0.000 0.285 102 K C -0.639 176.036 176.600 0.125 0.000 1.062 102 K CA -0.686 55.642 56.287 0.069 0.000 0.918 102 K CB 0.474 33.000 32.500 0.043 0.000 1.055 102 K HN 0.390 nan 8.250 nan 0.000 0.477 103 L N 4.766 126.102 121.223 0.188 0.000 2.261 103 L HA 0.220 4.548 4.340 -0.020 0.000 0.289 103 L C -0.356 176.598 176.870 0.138 0.000 1.059 103 L CA 0.259 55.206 54.840 0.178 0.000 0.816 103 L CB 0.905 43.129 42.059 0.275 0.000 1.191 103 L HN 0.580 nan 8.230 nan 0.000 0.431 104 E N 5.540 125.814 120.200 0.124 0.000 2.151 104 E HA 0.288 4.626 4.350 -0.020 0.000 0.275 104 E C -1.259 175.413 176.600 0.120 0.000 0.936 104 E CA -0.632 55.857 56.400 0.147 0.000 0.777 104 E CB 1.291 31.103 29.700 0.187 0.000 1.108 104 E HN 0.611 nan 8.360 nan 0.000 0.401 105 L N 4.225 125.496 121.223 0.080 0.000 2.281 105 L HA 0.278 4.605 4.340 -0.020 0.000 0.285 105 L C 0.917 177.737 176.870 -0.083 0.000 1.074 105 L CA -0.187 54.645 54.840 -0.013 0.000 0.817 105 L CB 0.681 42.695 42.059 -0.075 0.000 1.168 105 L HN 0.227 nan 8.230 nan 0.000 0.434 106 K N 5.230 125.596 120.400 -0.056 0.000 2.333 106 K HA 0.143 4.450 4.320 -0.020 0.000 0.241 106 K C 0.225 176.686 176.600 -0.233 0.000 1.193 106 K CA -0.454 55.798 56.287 -0.059 0.000 1.142 106 K CB 0.192 32.745 32.500 0.088 0.000 1.731 106 K HN 0.596 nan 8.250 nan 0.000 0.344 107 R N -0.366 119.791 120.500 -0.572 0.000 2.738 107 R HA 0.114 4.442 4.340 -0.020 0.000 0.275 107 R C 0.477 176.637 176.300 -0.233 0.000 1.121 107 R CA -0.492 55.374 56.100 -0.389 0.000 1.207 107 R CB -0.370 29.676 30.300 -0.423 0.000 1.141 107 R HN 0.178 nan 8.270 nan 0.000 0.571 108 T N -2.131 112.372 114.554 -0.086 0.000 2.748 108 T HA 0.079 4.417 4.350 -0.020 0.000 0.304 108 T C 0.437 175.214 174.700 0.128 0.000 1.041 108 T CA -0.825 61.292 62.100 0.029 0.000 1.033 108 T CB 0.781 69.666 68.868 0.028 0.000 0.995 108 T HN 0.453 nan 8.240 nan 0.000 0.536 109 V N 1.235 121.259 119.914 0.184 0.000 2.521 109 V HA 0.513 4.620 4.120 -0.020 0.000 0.286 109 V C 0.257 176.495 176.094 0.239 0.000 1.034 109 V CA 0.011 62.471 62.300 0.268 0.000 1.045 109 V CB -0.515 31.423 31.823 0.192 0.000 0.974 109 V HN 1.269 nan 8.190 nan 0.000 0.480 110 A N 6.570 129.582 122.820 0.320 0.000 2.330 110 A HA 0.891 5.199 4.320 -0.020 0.000 0.313 110 A C 0.025 177.762 177.584 0.254 0.000 1.124 110 A CA -0.151 52.029 52.037 0.237 0.000 0.774 110 A CB 1.419 20.534 19.000 0.191 0.000 1.198 110 A HN 1.716 nan 8.150 nan 0.000 0.465 111 A N 4.164 127.081 122.820 0.161 0.000 2.354 111 A HA 0.729 5.037 4.320 -0.020 0.000 0.269 111 A C -2.286 175.294 177.584 -0.007 0.000 1.109 111 A CA -1.434 50.646 52.037 0.071 0.000 0.800 111 A CB -0.185 18.856 19.000 0.069 0.000 1.045 111 A HN 0.622 nan 8.150 nan 0.000 0.489 112 P HA 0.155 nan 4.420 nan 0.000 0.275 112 P C -0.237 177.000 177.300 -0.104 0.000 1.228 112 P CA -0.135 62.923 63.100 -0.071 0.000 0.786 112 P CB 0.907 32.430 31.700 -0.294 0.000 0.927 113 S N 0.843 116.505 115.700 -0.064 0.000 2.528 113 S HA 0.261 4.719 4.470 -0.020 0.000 0.277 113 S C 0.057 174.360 174.600 -0.495 0.000 1.297 113 S CA -0.409 57.632 58.200 -0.265 0.000 1.052 113 S CB 0.037 63.175 63.200 -0.103 0.000 0.917 113 S HN 0.183 nan 8.310 nan 0.000 0.492 114 V N 5.432 124.904 119.914 -0.737 0.000 2.459 114 V HA 0.603 4.711 4.120 -0.020 0.000 0.295 114 V C -0.915 174.679 176.094 -0.833 0.000 1.029 114 V CA -0.568 61.387 62.300 -0.576 0.000 0.874 114 V CB 0.828 32.449 31.823 -0.336 0.000 0.985 114 V HN 0.760 nan 8.190 nan 0.000 0.438 115 F N 4.387 124.311 119.950 -0.043 0.000 2.578 115 F HA 0.678 5.193 4.527 -0.021 0.000 0.311 115 F C -0.269 175.447 175.800 -0.141 0.000 1.094 115 F CA -0.653 57.263 58.000 -0.141 0.000 0.923 115 F CB 1.995 40.885 39.000 -0.184 0.000 1.230 115 F HN 0.356 nan 8.300 nan 0.000 0.450 116 I N 2.243 122.780 120.570 -0.055 0.000 2.603 116 I HA 0.632 4.790 4.170 -0.020 0.000 0.300 116 I C -1.732 174.253 176.117 -0.221 0.000 1.017 116 I CA -0.704 60.630 61.300 0.056 0.000 1.098 116 I CB 1.450 39.591 38.000 0.236 0.000 1.279 116 I HN 0.487 nan 8.210 nan 0.000 0.437 117 F N 6.896 126.935 119.950 0.148 0.000 2.507 117 F HA 0.543 5.057 4.527 -0.020 0.000 0.328 117 F C -2.283 173.423 175.800 -0.156 0.000 1.136 117 F CA -2.092 55.897 58.000 -0.019 0.000 0.930 117 F CB 1.384 40.386 39.000 0.003 0.000 1.166 117 F HN 0.266 nan 8.300 nan 0.000 0.436 118 P HA 0.238 nan 4.420 nan 0.000 0.274 118 P C -2.615 174.561 177.300 -0.206 0.000 1.237 118 P CA -1.500 61.269 63.100 -0.553 0.000 0.793 118 P CB 0.046 31.248 31.700 -0.831 0.000 0.977 119 P HA -0.004 nan 4.420 nan 0.000 0.264 119 P C 0.130 177.343 177.300 -0.145 0.000 1.183 119 P CA 0.318 63.278 63.100 -0.233 0.000 0.763 119 P CB 0.010 31.435 31.700 -0.459 0.000 0.807 120 S N 1.671 117.307 115.700 -0.108 0.000 2.589 120 S HA 0.052 4.510 4.470 -0.020 0.000 0.265 120 S C 0.828 175.393 174.600 -0.059 0.000 1.342 120 S CA -0.232 57.926 58.200 -0.070 0.000 1.005 120 S CB 0.488 63.651 63.200 -0.063 0.000 0.909 120 S HN 0.394 nan 8.310 nan 0.000 0.555 121 D N 1.211 121.591 120.400 -0.033 0.000 2.224 121 D HA -0.048 4.580 4.640 -0.020 0.000 0.205 121 D C 1.631 177.918 176.300 -0.021 0.000 0.965 121 D CA 1.159 55.150 54.000 -0.016 0.000 0.852 121 D CB -0.158 40.640 40.800 -0.002 0.000 0.947 121 D HN 0.707 nan 8.370 nan 0.000 0.494 122 E N 0.954 121.137 120.200 -0.028 0.000 2.072 122 E HA -0.148 4.190 4.350 -0.020 0.000 0.191 122 E C 2.018 178.596 176.600 -0.036 0.000 0.985 122 E CA 0.629 57.012 56.400 -0.028 0.000 0.801 122 E CB -0.143 29.540 29.700 -0.030 0.000 0.750 122 E HN 0.278 nan 8.360 nan 0.000 0.452 123 Q N 0.251 120.020 119.800 -0.052 0.000 2.079 123 Q HA -0.140 4.187 4.340 -0.020 0.000 0.200 123 Q C 2.131 178.095 176.000 -0.060 0.000 0.974 123 Q CA 1.028 56.793 55.803 -0.064 0.000 0.840 123 Q CB -0.054 28.630 28.738 -0.091 0.000 0.898 123 Q HN 0.296 nan 8.270 nan 0.000 0.430 124 L N 0.955 122.142 121.223 -0.059 0.000 2.042 124 L HA -0.239 4.089 4.340 -0.020 0.000 0.210 124 L C 2.682 179.547 176.870 -0.009 0.000 1.076 124 L CA 1.655 56.475 54.840 -0.033 0.000 0.749 124 L CB -0.558 41.499 42.059 -0.004 0.000 0.893 124 L HN 0.232 nan 8.230 nan 0.000 0.432 125 K N 0.382 120.777 120.400 -0.009 0.000 2.103 125 K HA -0.231 4.077 4.320 -0.020 0.000 0.207 125 K C 2.196 178.790 176.600 -0.008 0.000 1.048 125 K CA 1.923 58.208 56.287 -0.004 0.000 0.930 125 K CB -0.163 32.333 32.500 -0.006 0.000 0.716 125 K HN 0.377 nan 8.250 nan 0.000 0.444 126 S N -1.061 114.628 115.700 -0.018 0.000 2.522 126 S HA 0.081 4.539 4.470 -0.020 0.000 0.227 126 S C 1.299 175.889 174.600 -0.017 0.000 0.986 126 S CA 0.755 58.944 58.200 -0.019 0.000 0.929 126 S CB -0.010 63.174 63.200 -0.026 0.000 0.769 126 S HN 0.649 nan 8.310 nan 0.000 0.529 127 G N -0.455 108.336 108.800 -0.015 0.000 2.159 127 G HA2 -0.153 3.795 3.960 -0.020 0.000 0.227 127 G HA3 -0.153 3.795 3.960 -0.020 0.000 0.227 127 G C 0.080 174.970 174.900 -0.016 0.000 0.986 127 G CA 0.062 45.157 45.100 -0.007 0.000 0.651 127 G HN 0.712 nan 8.290 nan 0.000 0.523 128 T N -0.017 114.513 114.554 -0.039 0.000 2.907 128 T HA 0.789 5.126 4.350 -0.020 0.000 0.292 128 T C -0.286 174.341 174.700 -0.121 0.000 1.043 128 T CA 0.269 62.332 62.100 -0.061 0.000 1.003 128 T CB 2.127 70.961 68.868 -0.057 0.000 1.084 128 T HN 1.489 nan 8.240 nan 0.000 0.483 129 A N 1.673 124.388 122.820 -0.176 0.000 2.363 129 A HA 0.669 4.977 4.320 -0.020 0.000 0.296 129 A C -0.216 177.181 177.584 -0.313 0.000 1.237 129 A CA -0.679 51.146 52.037 -0.353 0.000 0.773 129 A CB 0.715 19.306 19.000 -0.681 0.000 1.153 129 A HN 0.621 nan 8.150 nan 0.000 0.473 130 S N 1.397 116.943 115.700 -0.256 0.000 2.420 130 S HA 0.410 4.868 4.470 -0.020 0.000 0.313 130 S C -0.144 174.347 174.600 -0.182 0.000 1.079 130 S CA -0.441 57.641 58.200 -0.196 0.000 1.104 130 S CB 1.153 64.277 63.200 -0.127 0.000 0.969 130 S HN 1.049 nan 8.310 nan 0.000 0.471 131 V N 6.071 125.874 119.914 -0.184 0.000 2.407 131 V HA 0.736 4.844 4.120 -0.020 0.000 0.278 131 V C -0.258 175.876 176.094 0.066 0.000 1.037 131 V CA -0.498 61.786 62.300 -0.027 0.000 0.900 131 V CB 1.248 33.114 31.823 0.072 0.000 0.983 131 V HN 0.657 nan 8.190 nan 0.000 0.459 132 V N 5.750 125.832 119.914 0.280 0.000 2.495 132 V HA 0.672 4.780 4.120 -0.020 0.000 0.298 132 V C -0.294 176.165 176.094 0.608 0.000 1.031 132 V CA -0.577 61.958 62.300 0.392 0.000 0.871 132 V CB 1.005 32.959 31.823 0.218 0.000 0.988 132 V HN 1.072 nan 8.190 nan 0.000 0.432 133 c N 6.965 125.945 118.600 0.633 0.000 2.329 133 c HA 0.822 5.379 4.570 -0.020 0.000 0.329 133 c C -0.368 173.913 174.090 0.319 0.000 1.275 133 c CA -0.492 56.071 56.329 0.390 0.000 1.726 133 c CB 0.480 43.020 42.510 0.050 0.000 2.291 133 c HN 1.072 nan 8.230 nan 0.000 0.514 134 L N 6.774 128.201 121.223 0.340 0.000 2.333 134 L HA 0.759 5.087 4.340 -0.020 0.000 0.280 134 L C -1.272 175.752 176.870 0.255 0.000 1.004 134 L CA -0.119 54.933 54.840 0.354 0.000 0.820 134 L CB 1.306 43.691 42.059 0.542 0.000 1.247 134 L HN 0.560 nan 8.230 nan 0.000 0.416 135 L N 5.207 126.542 121.223 0.186 0.000 2.298 135 L HA 0.538 4.866 4.340 -0.020 0.000 0.284 135 L C -0.392 176.652 176.870 0.291 0.000 1.013 135 L CA -0.083 54.809 54.840 0.087 0.000 0.824 135 L CB 1.177 43.136 42.059 -0.167 0.000 1.221 135 L HN 0.613 nan 8.230 nan 0.000 0.418 136 N N 2.650 121.524 118.700 0.290 0.000 2.400 136 N HA 0.345 5.072 4.740 -0.020 0.000 0.288 136 N C -0.651 175.043 175.510 0.307 0.000 1.024 136 N CA -0.439 52.813 53.050 0.338 0.000 0.894 136 N CB 0.748 39.471 38.487 0.395 0.000 1.173 136 N HN 0.531 nan 8.380 nan 0.000 0.487 137 N N 1.524 120.369 118.700 0.242 0.000 2.614 137 N HA -0.239 4.489 4.740 -0.020 0.000 0.276 137 N C -1.385 174.231 175.510 0.177 0.000 1.119 137 N CA 0.512 53.641 53.050 0.132 0.000 0.742 137 N CB -1.310 37.242 38.487 0.108 0.000 0.900 137 N HN 0.422 nan 8.380 nan 0.000 0.549 138 F N -0.854 119.140 119.950 0.073 0.000 2.577 138 F HA 0.813 5.328 4.527 -0.020 0.000 0.318 138 F C -0.758 175.183 175.800 0.235 0.000 1.065 138 F CA -1.359 56.649 58.000 0.014 0.000 0.929 138 F CB 1.330 40.144 39.000 -0.311 0.000 1.237 138 F HN 0.042 nan 8.300 nan 0.000 0.468 139 Y N 2.821 123.303 120.300 0.304 0.000 2.479 139 Y HA 0.608 5.145 4.550 -0.021 0.000 0.338 139 Y C -2.956 173.245 175.900 0.502 0.000 1.055 139 Y CA -2.261 56.042 58.100 0.338 0.000 1.023 139 Y CB 2.714 41.277 38.460 0.172 0.000 1.287 139 Y HN 0.504 nan 8.280 nan 0.000 0.447 140 P HA 0.288 nan 4.420 nan 0.000 0.293 140 P C 0.187 177.436 177.300 -0.084 0.000 1.304 140 P CA -0.263 62.325 63.100 -0.854 0.000 0.767 140 P CB 1.148 32.410 31.700 -0.730 0.000 1.247 141 R N 0.184 120.470 120.500 -0.357 0.000 2.081 141 R HA -0.091 4.237 4.340 -0.020 0.000 0.235 141 R C 0.276 176.638 176.300 0.104 0.000 1.131 141 R CA 1.057 56.948 56.100 -0.348 0.000 0.960 141 R CB -0.454 29.348 30.300 -0.829 0.000 0.856 141 R HN 0.516 nan 8.270 nan 0.000 0.436 142 E N 1.326 121.512 120.200 -0.024 0.000 2.734 142 E HA 0.013 4.351 4.350 -0.020 0.000 0.235 142 E C -0.923 175.724 176.600 0.079 0.000 1.107 142 E CA 0.590 56.986 56.400 -0.008 0.000 0.951 142 E CB 0.119 29.771 29.700 -0.080 0.000 0.955 142 E HN 0.324 nan 8.360 nan 0.000 0.515 143 A N 3.830 126.690 122.820 0.068 0.000 2.422 143 A HA 0.523 4.830 4.320 -0.020 0.000 0.302 143 A C -0.564 176.984 177.584 -0.061 0.000 1.041 143 A CA -0.921 51.108 52.037 -0.012 0.000 0.708 143 A CB 1.596 20.436 19.000 -0.267 0.000 1.257 143 A HN 0.414 nan 8.150 nan 0.000 0.414 144 K N 2.292 122.643 120.400 -0.082 0.000 2.358 144 K HA 0.624 4.932 4.320 -0.020 0.000 0.260 144 K C -1.532 174.998 176.600 -0.116 0.000 0.956 144 K CA -0.339 55.901 56.287 -0.077 0.000 0.834 144 K CB 1.448 33.910 32.500 -0.063 0.000 1.102 144 K HN 0.476 nan 8.250 nan 0.000 0.431 145 V N 3.736 123.581 119.914 -0.115 0.000 2.513 145 V HA 0.328 4.435 4.120 -0.020 0.000 0.299 145 V C -0.792 175.192 176.094 -0.184 0.000 1.035 145 V CA -0.716 61.471 62.300 -0.189 0.000 0.889 145 V CB 1.574 33.285 31.823 -0.188 0.000 0.988 145 V HN 0.766 nan 8.190 nan 0.000 0.440 146 Q N 3.521 123.150 119.800 -0.283 0.000 2.295 146 Q HA 0.395 4.722 4.340 -0.020 0.000 0.259 146 Q C -1.807 174.040 176.000 -0.254 0.000 0.966 146 Q CA -0.294 55.404 55.803 -0.174 0.000 0.763 146 Q CB 1.186 29.863 28.738 -0.103 0.000 1.283 146 Q HN 0.657 nan 8.270 nan 0.000 0.445 147 W N 3.774 125.075 121.300 0.001 0.000 2.266 147 W HA 0.413 5.061 4.660 -0.021 0.000 0.317 147 W C 0.192 176.691 176.519 -0.034 0.000 1.310 147 W CA -0.310 57.038 57.345 0.004 0.000 1.207 147 W CB 0.916 30.394 29.460 0.031 0.000 1.199 147 W HN 0.286 nan 8.180 nan 0.000 0.544 148 K N 2.630 123.138 120.400 0.179 0.000 2.292 148 K HA 0.551 4.859 4.320 -0.020 0.000 0.257 148 K C -1.234 175.348 176.600 -0.030 0.000 0.940 148 K CA -1.014 55.295 56.287 0.037 0.000 0.811 148 K CB 2.297 34.780 32.500 -0.029 0.000 1.120 148 K HN 0.148 nan 8.250 nan 0.000 0.428 149 V N 3.513 123.326 119.914 -0.168 0.000 2.350 149 V HA 0.067 4.175 4.120 -0.020 0.000 0.285 149 V C -0.199 175.649 176.094 -0.409 0.000 1.014 149 V CA -0.540 61.494 62.300 -0.442 0.000 0.831 149 V CB 1.098 32.597 31.823 -0.541 0.000 1.000 149 V HN 0.863 nan 8.190 nan 0.000 0.433 150 D N 4.623 124.802 120.400 -0.368 0.000 2.751 150 D HA -0.209 4.419 4.640 -0.020 0.000 0.233 150 D C 1.009 177.229 176.300 -0.132 0.000 1.149 150 D CA 1.319 55.201 54.000 -0.196 0.000 0.682 150 D CB -0.651 40.096 40.800 -0.087 0.000 1.068 150 D HN 0.847 nan 8.370 nan 0.000 0.429 151 N N -2.989 115.633 118.700 -0.129 0.000 2.980 151 N HA -0.207 4.521 4.740 -0.020 0.000 0.219 151 N C 0.104 175.570 175.510 -0.073 0.000 0.883 151 N CA 1.367 54.367 53.050 -0.084 0.000 1.018 151 N CB -1.258 37.192 38.487 -0.062 0.000 1.041 151 N HN 0.556 nan 8.380 nan 0.000 0.592 152 A N 1.111 123.874 122.820 -0.096 0.000 2.362 152 A HA 0.543 4.851 4.320 -0.020 0.000 0.276 152 A C 0.672 178.222 177.584 -0.056 0.000 1.153 152 A CA -0.353 51.639 52.037 -0.075 0.000 0.813 152 A CB 0.285 19.231 19.000 -0.090 0.000 1.081 152 A HN 0.248 nan 8.150 nan 0.000 0.507 153 L N 2.521 123.729 121.223 -0.025 0.000 2.485 153 L HA 0.093 4.421 4.340 -0.020 0.000 0.275 153 L C 0.393 177.275 176.870 0.020 0.000 1.207 153 L CA -0.196 54.648 54.840 0.006 0.000 0.855 153 L CB 0.257 42.319 42.059 0.006 0.000 1.114 153 L HN 0.669 nan 8.230 nan 0.000 0.485 154 Q N 1.888 121.732 119.800 0.072 0.000 2.226 154 Q HA 0.557 4.885 4.340 -0.020 0.000 0.256 154 Q C -0.822 175.226 176.000 0.080 0.000 0.962 154 Q CA -0.341 55.506 55.803 0.073 0.000 0.887 154 Q CB 2.218 31.026 28.738 0.116 0.000 1.282 154 Q HN 0.585 nan 8.270 nan 0.000 0.449 155 S N -1.313 114.417 115.700 0.050 0.000 2.533 155 S HA 0.565 5.023 4.470 -0.020 0.000 0.271 155 S C 0.232 174.852 174.600 0.032 0.000 1.143 155 S CA 0.323 58.552 58.200 0.048 0.000 0.891 155 S CB 1.275 64.495 63.200 0.034 0.000 1.105 155 S HN 0.848 nan 8.310 nan 0.000 0.468 156 G N 3.276 112.097 108.800 0.035 0.000 2.205 156 G HA2 -0.279 3.669 3.960 -0.020 0.000 0.261 156 G HA3 -0.279 3.669 3.960 -0.020 0.000 0.261 156 G C 0.126 175.032 174.900 0.010 0.000 0.980 156 G CA 0.683 45.796 45.100 0.022 0.000 0.632 156 G HN 0.986 nan 8.290 nan 0.000 0.533 157 N N -0.585 118.114 118.700 -0.001 0.000 2.282 157 N HA 0.425 5.153 4.740 -0.020 0.000 0.240 157 N C 0.268 175.733 175.510 -0.074 0.000 1.182 157 N CA 0.272 53.300 53.050 -0.035 0.000 0.874 157 N CB 0.771 39.231 38.487 -0.046 0.000 1.126 157 N HN 0.635 nan 8.380 nan 0.000 0.516 158 S N -0.426 115.260 115.700 -0.024 0.000 2.569 158 S HA 0.439 4.896 4.470 -0.020 0.000 0.280 158 S C -1.192 173.439 174.600 0.052 0.000 1.111 158 S CA -0.751 57.444 58.200 -0.008 0.000 0.887 158 S CB 2.480 65.721 63.200 0.068 0.000 1.095 158 S HN 0.185 nan 8.310 nan 0.000 0.476 159 Q N 0.469 120.308 119.800 0.065 0.000 2.372 159 Q HA 0.471 4.798 4.340 -0.020 0.000 0.273 159 Q C -1.227 174.837 176.000 0.106 0.000 1.078 159 Q CA -0.595 55.252 55.803 0.073 0.000 0.806 159 Q CB 2.646 31.410 28.738 0.043 0.000 1.332 159 Q HN 0.741 nan 8.270 nan 0.000 0.435 160 E N 0.583 120.844 120.200 0.102 0.000 2.222 160 E HA 0.562 4.900 4.350 -0.020 0.000 0.272 160 E C -1.054 175.601 176.600 0.090 0.000 0.982 160 E CA -0.529 55.938 56.400 0.112 0.000 0.842 160 E CB 2.075 31.837 29.700 0.104 0.000 1.144 160 E HN 0.248 nan 8.360 nan 0.000 0.397 161 S N 1.087 116.847 115.700 0.101 0.000 2.547 161 S HA 0.468 4.926 4.470 -0.020 0.000 0.281 161 S C -1.276 173.392 174.600 0.112 0.000 1.118 161 S CA -0.667 57.586 58.200 0.089 0.000 0.947 161 S CB 1.129 64.374 63.200 0.075 0.000 1.053 161 S HN 0.247 nan 8.310 nan 0.000 0.482 162 V N 3.981 123.958 119.914 0.105 0.000 2.495 162 V HA 0.553 4.661 4.120 -0.020 0.000 0.298 162 V C 0.755 176.928 176.094 0.131 0.000 1.031 162 V CA -0.873 61.508 62.300 0.134 0.000 0.871 162 V CB 1.526 33.412 31.823 0.105 0.000 0.988 162 V HN 0.999 nan 8.190 nan 0.000 0.432 163 T N 1.061 115.704 114.554 0.148 0.000 2.726 163 T HA 0.365 4.702 4.350 -0.020 0.000 0.294 163 T C 0.044 174.844 174.700 0.167 0.000 1.013 163 T CA -0.583 61.588 62.100 0.118 0.000 0.996 163 T CB 0.916 69.832 68.868 0.080 0.000 1.016 163 T HN 0.598 nan 8.240 nan 0.000 0.529 164 E N 0.403 120.657 120.200 0.091 0.000 2.345 164 E HA 0.128 4.466 4.350 -0.020 0.000 0.259 164 E C 0.101 176.643 176.600 -0.097 0.000 1.117 164 E CA -0.437 56.008 56.400 0.074 0.000 0.913 164 E CB 0.667 30.387 29.700 0.033 0.000 1.057 164 E HN 0.749 nan 8.360 nan 0.000 0.432 165 Q N 1.454 121.114 119.800 -0.234 0.000 2.274 165 Q HA -0.064 4.264 4.340 -0.020 0.000 0.280 165 Q C -0.550 175.282 176.000 -0.279 0.000 1.047 165 Q CA 0.202 55.672 55.803 -0.554 0.000 0.907 165 Q CB 0.405 28.892 28.738 -0.418 0.000 1.171 165 Q HN 0.315 nan 8.270 nan 0.000 0.381 166 D N 1.689 121.923 120.400 -0.277 0.000 2.400 166 D HA -0.010 4.617 4.640 -0.020 0.000 0.238 166 D C 0.342 176.577 176.300 -0.107 0.000 1.157 166 D CA 0.339 54.250 54.000 -0.147 0.000 0.889 166 D CB 0.943 41.669 40.800 -0.123 0.000 1.199 166 D HN 0.560 nan 8.370 nan 0.000 0.436 167 S N 1.282 116.945 115.700 -0.061 0.000 2.371 167 S HA -0.089 4.369 4.470 -0.020 0.000 0.224 167 S C 1.431 176.016 174.600 -0.026 0.000 1.029 167 S CA 0.930 59.111 58.200 -0.032 0.000 0.978 167 S CB -0.015 63.179 63.200 -0.010 0.000 0.833 167 S HN 0.394 nan 8.310 nan 0.000 0.466 168 K N 1.217 121.600 120.400 -0.029 0.000 2.102 168 K HA 0.100 4.408 4.320 -0.020 0.000 0.208 168 K C 0.644 177.222 176.600 -0.036 0.000 1.027 168 K CA 0.989 57.263 56.287 -0.021 0.000 0.958 168 K CB -0.217 32.277 32.500 -0.011 0.000 0.819 168 K HN 0.469 nan 8.250 nan 0.000 0.453 169 D N -1.247 119.125 120.400 -0.046 0.000 2.440 169 D HA 0.124 4.752 4.640 -0.020 0.000 0.269 169 D C -0.270 175.964 176.300 -0.110 0.000 1.249 169 D CA -0.475 53.485 54.000 -0.065 0.000 1.055 169 D CB 0.702 41.474 40.800 -0.045 0.000 1.104 169 D HN -0.152 nan 8.370 nan 0.000 0.561 170 S N -1.488 114.121 115.700 -0.152 0.000 2.751 170 S HA 0.248 4.706 4.470 -0.020 0.000 0.247 170 S C -0.206 174.256 174.600 -0.230 0.000 1.103 170 S CA -0.581 57.486 58.200 -0.222 0.000 1.090 170 S CB -0.360 62.672 63.200 -0.279 0.000 0.928 170 S HN 0.669 nan 8.310 nan 0.000 0.502 171 T N -0.593 113.847 114.554 -0.190 0.000 2.902 171 T HA 0.698 5.035 4.350 -0.020 0.000 0.280 171 T C -0.482 173.984 174.700 -0.390 0.000 0.992 171 T CA -0.396 61.614 62.100 -0.150 0.000 1.015 171 T CB 0.771 69.604 68.868 -0.059 0.000 1.044 171 T HN 0.162 nan 8.240 nan 0.000 0.520 172 Y N -0.450 119.612 120.300 -0.397 0.000 2.567 172 Y HA 0.646 5.184 4.550 -0.021 0.000 0.333 172 Y C 0.702 176.339 175.900 -0.439 0.000 1.106 172 Y CA -0.865 56.961 58.100 -0.456 0.000 1.157 172 Y CB 2.371 40.444 38.460 -0.645 0.000 1.277 172 Y HN 0.728 nan 8.280 nan 0.000 0.490 173 S N 1.563 117.294 115.700 0.052 0.000 2.568 173 S HA 0.724 5.181 4.470 -0.020 0.000 0.293 173 S C -1.694 173.103 174.600 0.328 0.000 1.089 173 S CA -0.783 57.565 58.200 0.246 0.000 0.945 173 S CB 1.679 64.992 63.200 0.188 0.000 1.077 173 S HN 0.563 nan 8.310 nan 0.000 0.485 174 L N 2.176 123.647 121.223 0.413 0.000 2.445 174 L HA 0.792 5.120 4.340 -0.020 0.000 0.262 174 L C -1.069 175.933 176.870 0.221 0.000 0.974 174 L CA -0.345 54.675 54.840 0.300 0.000 0.822 174 L CB 2.042 44.304 42.059 0.340 0.000 1.339 174 L HN 0.766 nan 8.230 nan 0.000 0.409 175 S N 1.836 117.646 115.700 0.182 0.000 2.502 175 S HA 0.607 5.065 4.470 -0.020 0.000 0.304 175 S C -0.717 173.999 174.600 0.193 0.000 1.097 175 S CA -0.590 57.721 58.200 0.185 0.000 1.045 175 S CB 1.735 65.026 63.200 0.151 0.000 1.019 175 S HN 0.626 nan 8.310 nan 0.000 0.481 176 S N 2.182 118.036 115.700 0.258 0.000 2.437 176 S HA 0.641 5.099 4.470 -0.020 0.000 0.305 176 S C -0.713 174.151 174.600 0.440 0.000 1.109 176 S CA -0.363 58.049 58.200 0.353 0.000 1.099 176 S CB 0.746 64.202 63.200 0.427 0.000 1.004 176 S HN 0.795 nan 8.310 nan 0.000 0.475 177 T N 5.517 120.224 114.554 0.254 0.000 2.791 177 T HA 0.421 4.759 4.350 -0.020 0.000 0.288 177 T C -0.838 173.797 174.700 -0.109 0.000 0.999 177 T CA -0.355 61.801 62.100 0.094 0.000 0.952 177 T CB 0.856 69.753 68.868 0.049 0.000 0.938 177 T HN 0.554 nan 8.240 nan 0.000 0.444 178 L N 4.217 125.207 121.223 -0.389 0.000 2.275 178 L HA 0.583 4.911 4.340 -0.020 0.000 0.288 178 L C -0.112 176.571 176.870 -0.312 0.000 1.046 178 L CA 0.207 54.709 54.840 -0.563 0.000 0.805 178 L CB 1.199 42.561 42.059 -1.161 0.000 1.193 178 L HN 0.533 nan 8.230 nan 0.000 0.426 179 T N 6.403 120.835 114.554 -0.204 0.000 2.779 179 T HA 0.674 5.011 4.350 -0.020 0.000 0.280 179 T C -0.516 174.128 174.700 -0.093 0.000 0.987 179 T CA -0.293 61.726 62.100 -0.135 0.000 0.966 179 T CB 0.805 69.619 68.868 -0.090 0.000 0.933 179 T HN 0.418 nan 8.240 nan 0.000 0.442 180 L N 2.131 123.309 121.223 -0.075 0.000 2.371 180 L HA 0.557 4.885 4.340 -0.020 0.000 0.262 180 L C 0.533 177.406 176.870 0.003 0.000 1.006 180 L CA -1.171 53.671 54.840 0.003 0.000 0.818 180 L CB 2.273 44.392 42.059 0.100 0.000 1.354 180 L HN 0.689 nan 8.230 nan 0.000 0.415 181 S N 0.001 115.724 115.700 0.039 0.000 2.568 181 S HA 0.051 4.509 4.470 -0.020 0.000 0.282 181 S C 0.916 175.562 174.600 0.077 0.000 1.338 181 S CA -0.419 57.804 58.200 0.039 0.000 1.045 181 S CB 1.047 64.274 63.200 0.044 0.000 0.873 181 S HN 0.779 nan 8.310 nan 0.000 0.516 182 K N 1.562 121.995 120.400 0.056 0.000 2.127 182 K HA -0.234 4.073 4.320 -0.020 0.000 0.208 182 K C 2.086 178.774 176.600 0.148 0.000 1.047 182 K CA 1.582 57.926 56.287 0.095 0.000 0.927 182 K CB -0.767 31.766 32.500 0.055 0.000 0.716 182 K HN 0.807 nan 8.250 nan 0.000 0.450 183 A N 1.340 124.221 122.820 0.101 0.000 1.854 183 A HA -0.157 4.150 4.320 -0.020 0.000 0.214 183 A C 1.811 179.459 177.584 0.107 0.000 1.192 183 A CA 1.706 53.795 52.037 0.085 0.000 0.611 183 A CB -0.521 18.511 19.000 0.053 0.000 0.832 183 A HN 0.372 nan 8.150 nan 0.000 0.442 184 D N -1.586 118.893 120.400 0.132 0.000 2.149 184 D HA -0.175 4.453 4.640 -0.020 0.000 0.198 184 D C 1.650 178.125 176.300 0.292 0.000 0.990 184 D CA 1.633 55.739 54.000 0.178 0.000 0.839 184 D CB -0.230 40.670 40.800 0.167 0.000 0.948 184 D HN 0.585 nan 8.370 nan 0.000 0.460 185 Y N 1.987 122.381 120.300 0.157 0.000 2.224 185 Y HA -0.143 4.395 4.550 -0.020 0.000 0.289 185 Y C 1.803 177.838 175.900 0.225 0.000 1.146 185 Y CA 1.451 59.669 58.100 0.196 0.000 1.182 185 Y CB -0.071 38.400 38.460 0.018 0.000 0.983 185 Y HN -0.069 nan 8.280 nan 0.000 0.524 186 E N -0.265 119.963 120.200 0.047 0.000 2.482 186 E HA -0.080 4.257 4.350 -0.020 0.000 0.196 186 E C 1.444 177.999 176.600 -0.075 0.000 1.047 186 E CA 0.366 56.728 56.400 -0.064 0.000 0.869 186 E CB 0.021 29.729 29.700 0.013 0.000 0.836 186 E HN 0.462 nan 8.360 nan 0.000 0.520 187 K N 0.134 120.485 120.400 -0.081 0.000 2.487 187 K HA 0.055 4.362 4.320 -0.020 0.000 0.192 187 K C 0.273 176.513 176.600 -0.601 0.000 1.027 187 K CA 0.449 56.561 56.287 -0.292 0.000 1.054 187 K CB 0.253 32.564 32.500 -0.315 0.000 0.824 187 K HN 0.124 nan 8.250 nan 0.000 0.510 188 H N -1.204 117.844 119.070 -0.038 0.000 2.949 188 H HA 0.201 4.745 4.556 -0.020 0.000 0.356 188 H C 0.269 175.544 175.328 -0.088 0.000 1.212 188 H CA -0.614 55.372 56.048 -0.104 0.000 1.136 188 H CB 2.121 31.748 29.762 -0.226 0.000 1.869 188 H HN -0.195 nan 8.280 nan 0.000 0.556 189 K N 0.428 120.819 120.400 -0.016 0.000 2.309 189 K HA 0.196 4.504 4.320 -0.020 0.000 0.210 189 K C -0.289 176.269 176.600 -0.070 0.000 1.114 189 K CA 0.331 56.607 56.287 -0.018 0.000 0.912 189 K CB 0.620 33.105 32.500 -0.025 0.000 1.198 189 K HN 0.191 nan 8.250 nan 0.000 0.471 190 V N 3.056 122.838 119.914 -0.219 0.000 2.385 190 V HA 0.242 4.350 4.120 -0.020 0.000 0.269 190 V C -1.163 174.642 176.094 -0.482 0.000 1.043 190 V CA -0.506 61.641 62.300 -0.255 0.000 0.906 190 V CB 0.372 32.094 31.823 -0.169 0.000 0.995 190 V HN 0.162 nan 8.190 nan 0.000 0.467 191 Y N 3.282 123.288 120.300 -0.489 0.000 2.334 191 Y HA 0.729 5.267 4.550 -0.020 0.000 0.336 191 Y C 0.380 176.154 175.900 -0.209 0.000 0.960 191 Y CA -0.357 57.510 58.100 -0.388 0.000 1.164 191 Y CB 1.852 39.952 38.460 -0.600 0.000 1.155 191 Y HN 0.735 nan 8.280 nan 0.000 0.478 192 A N 2.122 125.020 122.820 0.130 0.000 2.435 192 A HA 0.748 5.056 4.320 -0.020 0.000 0.304 192 A C -1.470 176.124 177.584 0.016 0.000 1.064 192 A CA -0.747 51.330 52.037 0.066 0.000 0.727 192 A CB 1.243 20.226 19.000 -0.028 0.000 1.284 192 A HN 0.815 nan 8.150 nan 0.000 0.415 193 c N 1.403 119.878 118.600 -0.208 0.000 2.441 193 c HA 0.804 5.361 4.570 -0.020 0.000 0.318 193 c C -0.610 173.257 174.090 -0.373 0.000 1.222 193 c CA -0.264 55.695 56.329 -0.617 0.000 1.474 193 c CB 0.480 42.530 42.510 -0.766 0.000 2.125 193 c HN 0.967 nan 8.230 nan 0.000 0.479 194 E N 4.547 124.527 120.200 -0.368 0.000 2.216 194 E HA 0.632 4.970 4.350 -0.020 0.000 0.260 194 E C -1.528 174.937 176.600 -0.226 0.000 0.880 194 E CA -0.413 55.846 56.400 -0.234 0.000 0.765 194 E CB 1.674 31.278 29.700 -0.159 0.000 1.174 194 E HN 0.631 nan 8.360 nan 0.000 0.417 195 V N 3.811 123.606 119.914 -0.198 0.000 2.435 195 V HA 0.398 4.506 4.120 -0.020 0.000 0.290 195 V C -0.094 175.922 176.094 -0.130 0.000 1.030 195 V CA -0.494 61.694 62.300 -0.187 0.000 0.881 195 V CB 1.809 33.501 31.823 -0.219 0.000 0.983 195 V HN 0.749 nan 8.190 nan 0.000 0.445 196 T N 4.719 119.209 114.554 -0.107 0.000 2.807 196 T HA 0.548 4.886 4.350 -0.020 0.000 0.279 196 T C -0.821 173.867 174.700 -0.019 0.000 0.993 196 T CA -0.315 61.746 62.100 -0.065 0.000 0.970 196 T CB 0.583 69.412 68.868 -0.066 0.000 0.950 196 T HN 0.786 nan 8.240 nan 0.000 0.441 197 H N 1.759 120.757 119.070 -0.119 0.000 3.085 197 H HA 0.196 4.739 4.556 -0.021 0.000 0.356 197 H C 0.532 175.829 175.328 -0.051 0.000 1.178 197 H CA -0.445 55.540 56.048 -0.106 0.000 1.214 197 H CB 2.002 31.664 29.762 -0.166 0.000 1.881 197 H HN 0.695 nan 8.280 nan 0.000 0.538 198 Q N 2.444 121.932 119.800 -0.521 0.000 2.217 198 Q HA -0.116 4.212 4.340 -0.020 0.000 0.209 198 Q C 1.254 177.232 176.000 -0.037 0.000 0.988 198 Q CA 2.139 57.782 55.803 -0.267 0.000 0.878 198 Q CB -0.154 28.390 28.738 -0.324 0.000 0.909 198 Q HN 0.828 nan 8.270 nan 0.000 0.424 199 G N -0.034 108.875 108.800 0.181 0.000 2.712 199 G HA2 0.087 4.035 3.960 -0.020 0.000 0.212 199 G HA3 0.087 4.035 3.960 -0.020 0.000 0.212 199 G C 0.385 175.367 174.900 0.137 0.000 1.142 199 G CA -0.263 44.970 45.100 0.221 0.000 0.789 199 G HN 0.167 nan 8.290 nan 0.000 0.535 200 L N 1.732 123.026 121.223 0.119 0.000 2.305 200 L HA 0.181 4.509 4.340 -0.020 0.000 0.281 200 L C 1.960 178.841 176.870 0.019 0.000 1.085 200 L CA -0.390 54.476 54.840 0.045 0.000 0.813 200 L CB 1.800 43.869 42.059 0.016 0.000 1.157 200 L HN 0.201 nan 8.230 nan 0.000 0.436 201 S N 0.666 116.371 115.700 0.008 0.000 2.469 201 S HA -0.070 4.388 4.470 -0.020 0.000 0.238 201 S C 0.680 175.274 174.600 -0.009 0.000 0.998 201 S CA 0.641 58.841 58.200 0.001 0.000 0.957 201 S CB -0.014 63.185 63.200 -0.001 0.000 0.764 201 S HN 0.675 nan 8.310 nan 0.000 0.514 202 S N 0.275 115.965 115.700 -0.016 0.000 2.567 202 S HA 0.569 5.027 4.470 -0.020 0.000 0.270 202 S C -3.369 171.210 174.600 -0.035 0.000 1.152 202 S CA -1.312 56.873 58.200 -0.025 0.000 0.835 202 S CB 0.797 63.982 63.200 -0.026 0.000 1.115 202 S HN 0.036 nan 8.310 nan 0.000 0.459 203 P HA 0.198 nan 4.420 nan 0.000 0.265 203 P C -1.110 176.149 177.300 -0.069 0.000 1.187 203 P CA -0.219 62.846 63.100 -0.059 0.000 0.766 203 P CB 0.502 32.165 31.700 -0.061 0.000 0.820 204 V N 3.730 123.589 119.914 -0.090 0.000 2.555 204 V HA 0.442 4.550 4.120 -0.020 0.000 0.302 204 V C -0.551 175.473 176.094 -0.117 0.000 1.038 204 V CA -0.165 62.075 62.300 -0.100 0.000 0.887 204 V CB 1.956 33.711 31.823 -0.113 0.000 0.991 204 V HN 0.519 nan 8.190 nan 0.000 0.434 205 T N 6.438 120.932 114.554 -0.100 0.000 2.772 205 T HA 0.493 4.830 4.350 -0.020 0.000 0.288 205 T C -0.629 174.021 174.700 -0.083 0.000 0.994 205 T CA -0.514 61.525 62.100 -0.101 0.000 0.951 205 T CB 1.109 69.930 68.868 -0.079 0.000 0.933 205 T HN 0.559 nan 8.240 nan 0.000 0.447 206 K N 2.543 122.888 120.400 -0.091 0.000 2.235 206 K HA 0.660 4.968 4.320 -0.020 0.000 0.266 206 K C -0.074 176.546 176.600 0.033 0.000 0.980 206 K CA -0.373 55.891 56.287 -0.038 0.000 0.849 206 K CB 1.083 33.547 32.500 -0.061 0.000 1.098 206 K HN 0.743 nan 8.250 nan 0.000 0.445 207 S N 1.886 117.638 115.700 0.087 0.000 2.732 207 S HA 0.863 5.321 4.470 -0.020 0.000 0.293 207 S C -1.065 173.701 174.600 0.277 0.000 1.159 207 S CA -0.895 57.385 58.200 0.133 0.000 0.847 207 S CB 0.969 64.184 63.200 0.024 0.000 1.169 207 S HN 0.491 nan 8.310 nan 0.000 0.501 208 F N -1.397 118.635 119.950 0.137 0.000 2.719 208 F HA 0.670 5.184 4.527 -0.021 0.000 0.309 208 F C -1.849 174.050 175.800 0.165 0.000 1.138 208 F CA -1.115 56.964 58.000 0.131 0.000 0.943 208 F CB 0.621 39.703 39.000 0.136 0.000 1.304 208 F HN 0.486 nan 8.300 nan 0.000 0.445 209 N N 1.714 120.579 118.700 0.275 0.000 2.456 209 N HA 0.282 5.010 4.740 -0.020 0.000 0.288 209 N C -0.856 174.883 175.510 0.382 0.000 1.059 209 N CA -0.717 52.444 53.050 0.186 0.000 0.946 209 N CB 1.847 40.408 38.487 0.123 0.000 1.150 209 N HN 0.808 nan 8.380 nan 0.000 0.479 210 R N 0.878 121.551 120.500 0.287 0.000 2.480 210 R HA 0.185 4.513 4.340 -0.020 0.000 0.303 210 R C 0.824 177.248 176.300 0.206 0.000 0.985 210 R CA 1.120 57.403 56.100 0.305 0.000 1.051 210 R CB -0.457 29.846 30.300 0.005 0.000 0.935 210 R HN 0.852 nan 8.270 nan 0.000 0.410 211 G N 3.348 112.284 108.800 0.226 0.000 2.176 211 G HA2 -0.352 3.596 3.960 -0.020 0.000 0.253 211 G HA3 -0.352 3.596 3.960 -0.020 0.000 0.253 211 G C 0.643 175.611 174.900 0.112 0.000 0.979 211 G CA 0.489 45.672 45.100 0.139 0.000 0.641 211 G HN 0.831 nan 8.290 nan 0.000 0.530 212 E N -0.248 120.035 120.200 0.139 0.000 2.153 212 E HA 0.085 4.422 4.350 -0.020 0.000 0.194 212 E C 1.438 178.082 176.600 0.074 0.000 0.988 212 E CA 1.202 57.665 56.400 0.105 0.000 0.811 212 E CB -0.304 29.471 29.700 0.125 0.000 0.746 212 E HN 1.267 nan 8.360 nan 0.000 0.466 213 C N 0.000 119.339 119.300 0.065 0.000 2.653 213 C HA 0.000 4.448 4.460 -0.020 0.000 0.325 213 C CA 0.000 59.038 59.018 0.033 0.000 1.963 213 C CB 0.000 27.754 27.740 0.024 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568