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 3bkz_1_A DATA FIRST_RESID 14 DATA SEQUENCE PLAAGAVILR RFAFNAAEQL IRDINDVASQ SPFRQMVTPG GYTMSVAMTN DATA SEQUENCE CGHLGWTTHR QGYLYSPIDP QTNKPWPAMP QSFHNLCQRA ATAAGYPDFQ DATA SEQUENCE PDACLINRYA PGAKLSLHQD KCEPDLRAPI VSVSLGLPAI FQFGGLKRND DATA SEQUENCE PLKRLLLEHG DVVVWGGESR LFYHGIQPLK AGFHPLTIDC RYNLTFRQAG DATA SEQUENCE K 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.319 177.300 0.031 0.000 1.155 14 P CA 0.000 63.110 63.100 0.017 0.000 0.800 14 P CB 0.000 31.712 31.700 0.020 0.000 0.726 15 L N 0.543 121.775 121.223 0.014 0.000 1.994 15 L HA 0.411 4.707 4.340 -0.073 0.000 0.208 15 L C 0.582 177.524 176.870 0.120 0.000 1.071 15 L CA 2.804 57.653 54.840 0.016 0.000 0.745 15 L CB -0.675 41.316 42.059 -0.113 0.000 0.892 15 L HN 0.777 nan 8.230 nan 0.000 0.431 16 A N -2.315 120.585 122.820 0.133 0.000 2.536 16 A HA 0.718 4.994 4.320 -0.073 0.000 0.293 16 A C -0.878 176.781 177.584 0.126 0.000 1.119 16 A CA -0.392 51.779 52.037 0.223 0.000 0.654 16 A CB -0.208 19.076 19.000 0.474 0.000 1.291 16 A HN 0.441 nan 8.150 nan 0.000 0.439 17 A N -0.230 122.657 122.820 0.112 0.000 2.515 17 A HA 0.498 4.774 4.320 -0.073 0.000 0.263 17 A C 1.598 179.194 177.584 0.020 0.000 1.096 17 A CA 1.233 53.300 52.037 0.050 0.000 0.769 17 A CB -1.287 17.743 19.000 0.051 0.000 1.040 17 A HN 2.837 nan 8.150 nan 0.000 0.505 18 G N 0.950 109.771 108.800 0.036 0.000 2.159 18 G HA2 0.164 4.081 3.960 -0.073 0.000 0.256 18 G HA3 0.164 4.081 3.960 -0.073 0.000 0.256 18 G C 0.368 175.367 174.900 0.164 0.000 0.977 18 G CA 0.471 45.626 45.100 0.092 0.000 0.652 18 G HN 2.239 nan 8.290 nan 0.000 0.531 19 A N -0.762 122.120 122.820 0.103 0.000 2.365 19 A HA 1.022 5.298 4.320 -0.073 0.000 0.318 19 A C -0.046 177.545 177.584 0.011 0.000 1.091 19 A CA -0.048 52.039 52.037 0.083 0.000 0.763 19 A CB 2.292 21.323 19.000 0.053 0.000 1.248 19 A HN 1.893 nan 8.150 nan 0.000 0.442 20 V N 0.116 120.019 119.914 -0.019 0.000 3.049 20 V HA 0.728 4.805 4.120 -0.073 0.000 0.309 20 V C -0.613 175.431 176.094 -0.082 0.000 1.148 20 V CA -0.706 61.565 62.300 -0.047 0.000 0.990 20 V CB 1.570 33.370 31.823 -0.038 0.000 1.039 20 V HN 0.996 nan 8.190 nan 0.000 0.430 21 I N 3.501 124.025 120.570 -0.076 0.000 2.339 21 I HA 0.539 4.665 4.170 -0.073 0.000 0.290 21 I C -1.011 175.075 176.117 -0.051 0.000 0.994 21 I CA -0.953 60.299 61.300 -0.080 0.000 1.191 21 I CB 1.208 39.165 38.000 -0.072 0.000 1.343 21 I HN 0.707 nan 8.210 nan 0.000 0.458 22 L N 8.260 129.448 121.223 -0.058 0.000 2.321 22 L HA 0.473 4.769 4.340 -0.073 0.000 0.272 22 L C 0.199 177.112 176.870 0.071 0.000 1.050 22 L CA -0.498 54.346 54.840 0.007 0.000 0.893 22 L CB 0.316 42.324 42.059 -0.085 0.000 1.272 22 L HN 0.543 nan 8.230 nan 0.000 0.435 23 R N 3.890 124.423 120.500 0.055 0.000 2.449 23 R HA 0.190 4.486 4.340 -0.073 0.000 0.296 23 R C 0.298 176.641 176.300 0.071 0.000 1.047 23 R CA -0.441 55.686 56.100 0.046 0.000 1.018 23 R CB 0.397 30.709 30.300 0.019 0.000 0.962 23 R HN 0.451 nan 8.270 nan 0.000 0.428 24 R N 1.528 122.075 120.500 0.079 0.000 3.953 24 R HA -0.267 4.029 4.340 -0.073 0.000 0.340 24 R C 0.771 177.148 176.300 0.129 0.000 1.195 24 R CA 0.963 57.123 56.100 0.099 0.000 0.929 24 R CB -2.496 27.797 30.300 -0.012 0.000 1.402 24 R HN 0.714 nan 8.270 nan 0.000 0.540 25 F N 0.933 120.885 119.950 0.004 0.000 2.161 25 F HA -0.160 4.324 4.527 -0.072 0.000 0.300 25 F C 2.080 177.885 175.800 0.009 0.000 1.089 25 F CA 2.280 60.279 58.000 -0.003 0.000 1.282 25 F CB 0.068 39.051 39.000 -0.028 0.000 1.010 25 F HN 0.220 nan 8.300 nan 0.000 0.485 26 A N -1.371 121.556 122.820 0.179 0.000 2.423 26 A HA 0.099 4.375 4.320 -0.073 0.000 0.246 26 A C 1.492 179.068 177.584 -0.012 0.000 1.278 26 A CA -0.359 51.719 52.037 0.068 0.000 0.903 26 A CB -1.396 17.637 19.000 0.055 0.000 0.997 26 A HN 0.503 nan 8.150 nan 0.000 0.510 27 F N 1.293 121.179 119.950 -0.108 0.000 2.102 27 F HA -0.221 4.263 4.527 -0.072 0.000 0.298 27 F C 1.893 177.675 175.800 -0.029 0.000 1.105 27 F CA 2.385 60.332 58.000 -0.089 0.000 1.239 27 F CB -0.217 38.770 39.000 -0.022 0.000 0.991 27 F HN 0.393 nan 8.300 nan 0.000 0.474 28 N N -0.320 118.465 118.700 0.143 0.000 2.309 28 N HA -0.090 4.607 4.740 -0.073 0.000 0.182 28 N C 1.611 177.108 175.510 -0.021 0.000 1.018 28 N CA 0.671 53.760 53.050 0.064 0.000 0.876 28 N CB -0.234 38.287 38.487 0.056 0.000 0.972 28 N HN 0.336 nan 8.380 nan 0.000 0.434 29 A N 0.651 123.450 122.820 -0.036 0.000 2.218 29 A HA 0.355 4.632 4.320 -0.073 0.000 0.209 29 A C 2.155 179.721 177.584 -0.031 0.000 1.168 29 A CA 0.499 52.523 52.037 -0.021 0.000 0.804 29 A CB -0.176 18.823 19.000 -0.002 0.000 0.834 29 A HN 0.280 nan 8.150 nan 0.000 0.482 30 A N 0.649 123.414 122.820 -0.092 0.000 1.883 30 A HA -0.216 4.060 4.320 -0.073 0.000 0.217 30 A C 1.878 179.464 177.584 0.004 0.000 1.186 30 A CA 1.737 53.721 52.037 -0.089 0.000 0.624 30 A CB -0.500 18.381 19.000 -0.199 0.000 0.822 30 A HN 0.609 nan 8.150 nan 0.000 0.444 31 E N -1.172 119.027 120.200 -0.001 0.000 2.085 31 E HA -0.273 4.033 4.350 -0.073 0.000 0.194 31 E C 2.282 178.906 176.600 0.040 0.000 0.994 31 E CA 1.485 57.900 56.400 0.025 0.000 0.801 31 E CB -0.147 29.558 29.700 0.008 0.000 0.743 31 E HN 0.680 nan 8.360 nan 0.000 0.453 32 Q N 1.074 120.898 119.800 0.040 0.000 2.079 32 Q HA -0.108 4.188 4.340 -0.073 0.000 0.200 32 Q C 2.054 178.119 176.000 0.108 0.000 0.974 32 Q CA 1.215 57.056 55.803 0.062 0.000 0.840 32 Q CB -0.221 28.552 28.738 0.058 0.000 0.898 32 Q HN 0.276 nan 8.270 nan 0.000 0.430 33 L N -0.375 120.917 121.223 0.115 0.000 2.042 33 L HA -0.186 4.110 4.340 -0.073 0.000 0.210 33 L C 2.313 179.286 176.870 0.171 0.000 1.076 33 L CA 1.172 56.122 54.840 0.184 0.000 0.749 33 L CB -0.453 41.618 42.059 0.021 0.000 0.893 33 L HN 0.287 nan 8.230 nan 0.000 0.432 34 I N -0.808 119.807 120.570 0.076 0.000 2.315 34 I HA -0.236 3.891 4.170 -0.073 0.000 0.248 34 I C 2.733 178.874 176.117 0.041 0.000 1.117 34 I CA 0.966 62.284 61.300 0.030 0.000 1.404 34 I CB -0.270 37.769 38.000 0.065 0.000 1.071 34 I HN 0.173 nan 8.210 nan 0.000 0.419 35 R N 0.638 121.173 120.500 0.059 0.000 2.091 35 R HA -0.182 4.114 4.340 -0.073 0.000 0.238 35 R C 1.734 178.054 176.300 0.034 0.000 1.136 35 R CA 1.620 57.747 56.100 0.045 0.000 0.959 35 R CB -0.364 29.959 30.300 0.039 0.000 0.856 35 R HN 0.380 nan 8.270 nan 0.000 0.437 36 D N 0.402 120.840 120.400 0.064 0.000 2.194 36 D HA -0.047 4.549 4.640 -0.073 0.000 0.204 36 D C 1.913 178.201 176.300 -0.021 0.000 0.964 36 D CA 0.755 54.747 54.000 -0.014 0.000 0.846 36 D CB -0.018 40.744 40.800 -0.064 0.000 0.962 36 D HN 0.213 nan 8.370 nan 0.000 0.490 37 I N 1.377 122.023 120.570 0.127 0.000 2.163 37 I HA -0.287 3.839 4.170 -0.073 0.000 0.243 37 I C 1.998 178.109 176.117 -0.010 0.000 1.085 37 I CA 0.860 62.200 61.300 0.066 0.000 1.347 37 I CB -0.207 37.714 38.000 -0.132 0.000 1.044 37 I HN -0.057 nan 8.210 nan 0.000 0.408 38 N N 0.656 119.359 118.700 0.006 0.000 2.104 38 N HA -0.233 4.463 4.740 -0.073 0.000 0.190 38 N C 1.524 177.037 175.510 0.005 0.000 1.024 38 N CA 1.639 54.711 53.050 0.038 0.000 0.853 38 N CB -0.555 37.964 38.487 0.052 0.000 1.008 38 N HN 0.383 nan 8.380 nan 0.000 0.424 39 D N 0.448 120.834 120.400 -0.024 0.000 2.097 39 D HA -0.071 4.525 4.640 -0.073 0.000 0.195 39 D C 1.914 178.172 176.300 -0.070 0.000 0.989 39 D CA 0.598 54.570 54.000 -0.046 0.000 0.827 39 D CB 0.019 40.779 40.800 -0.066 0.000 0.966 39 D HN -0.059 nan 8.370 nan 0.000 0.456 40 V N 0.771 120.621 119.914 -0.107 0.000 2.295 40 V HA -0.222 3.854 4.120 -0.073 0.000 0.246 40 V C 2.543 178.570 176.094 -0.112 0.000 1.049 40 V CA 1.892 64.120 62.300 -0.120 0.000 1.024 40 V CB -0.959 30.770 31.823 -0.157 0.000 0.648 40 V HN 0.340 nan 8.190 nan 0.000 0.447 41 A N 0.540 123.272 122.820 -0.147 0.000 2.070 41 A HA -0.172 4.105 4.320 -0.073 0.000 0.220 41 A C 2.472 180.026 177.584 -0.051 0.000 1.159 41 A CA 1.872 53.801 52.037 -0.180 0.000 0.656 41 A CB -0.631 18.271 19.000 -0.165 0.000 0.800 41 A HN 0.704 nan 8.150 nan 0.000 0.453 42 S N -0.899 114.787 115.700 -0.022 0.000 2.447 42 S HA -0.164 4.262 4.470 -0.073 0.000 0.233 42 S C 1.724 176.316 174.600 -0.013 0.000 1.006 42 S CA 1.345 59.543 58.200 -0.002 0.000 0.957 42 S CB -0.217 62.984 63.200 0.001 0.000 0.773 42 S HN 0.721 nan 8.310 nan 0.000 0.507 43 Q N 0.312 120.096 119.800 -0.027 0.000 2.387 43 Q HA 0.330 4.626 4.340 -0.073 0.000 0.208 43 Q C 0.110 176.094 176.000 -0.027 0.000 0.935 43 Q CA 0.405 56.192 55.803 -0.027 0.000 0.891 43 Q CB 0.393 29.114 28.738 -0.028 0.000 1.007 43 Q HN 0.361 nan 8.270 nan 0.000 0.548 44 S N 2.278 117.969 115.700 -0.015 0.000 2.577 44 S HA 0.374 4.800 4.470 -0.073 0.000 0.294 44 S C -2.534 172.050 174.600 -0.026 0.000 1.161 44 S CA -1.154 57.054 58.200 0.013 0.000 1.143 44 S CB 1.181 64.477 63.200 0.161 0.000 0.991 44 S HN -0.008 nan 8.310 nan 0.000 0.475 45 P HA 0.152 nan 4.420 nan 0.000 0.269 45 P C -0.345 176.954 177.300 -0.001 0.000 1.215 45 P CA -0.364 62.735 63.100 -0.002 0.000 0.780 45 P CB 0.272 32.007 31.700 0.058 0.000 0.898 46 F N 1.950 121.961 119.950 0.103 0.000 2.607 46 F HA 0.124 4.607 4.527 -0.074 0.000 0.374 46 F C 1.719 177.570 175.800 0.085 0.000 1.104 46 F CA 0.843 58.904 58.000 0.102 0.000 1.296 46 F CB 0.326 39.388 39.000 0.103 0.000 1.085 46 F HN 0.224 nan 8.300 nan 0.000 0.584 47 R N 3.189 123.858 120.500 0.281 0.000 2.668 47 R HA 0.336 4.632 4.340 -0.073 0.000 0.272 47 R C -1.889 174.503 176.300 0.154 0.000 1.019 47 R CA -1.001 55.206 56.100 0.178 0.000 0.894 47 R CB 1.065 31.443 30.300 0.131 0.000 1.228 47 R HN 0.693 nan 8.270 nan 0.000 0.460 48 Q N 2.936 122.800 119.800 0.107 0.000 2.349 48 Q HA 0.364 4.660 4.340 -0.073 0.000 0.254 48 Q C -0.138 175.910 176.000 0.081 0.000 0.980 48 Q CA -0.154 55.700 55.803 0.084 0.000 0.924 48 Q CB 1.519 30.293 28.738 0.059 0.000 1.209 48 Q HN 0.435 nan 8.270 nan 0.000 0.445 49 M N 1.817 121.475 119.600 0.097 0.000 2.241 49 M HA 0.265 4.701 4.480 -0.073 0.000 0.335 49 M C -0.314 176.033 176.300 0.078 0.000 1.122 49 M CA -0.528 54.819 55.300 0.079 0.000 1.164 49 M CB 0.957 33.611 32.600 0.091 0.000 1.459 49 M HN 0.246 nan 8.290 nan 0.000 0.461 50 V N 1.440 121.383 119.914 0.048 0.000 2.427 50 V HA 0.241 4.317 4.120 -0.073 0.000 0.286 50 V C 0.583 176.722 176.094 0.074 0.000 1.034 50 V CA -0.834 61.500 62.300 0.057 0.000 0.893 50 V CB 1.242 33.076 31.823 0.017 0.000 0.982 50 V HN 0.991 nan 8.190 nan 0.000 0.452 51 T N 3.120 117.752 114.554 0.129 0.000 2.856 51 T HA 0.160 4.466 4.350 -0.073 0.000 0.306 51 T C -1.588 173.159 174.700 0.079 0.000 1.062 51 T CA -1.128 61.073 62.100 0.167 0.000 1.083 51 T CB 0.721 69.729 68.868 0.233 0.000 0.984 51 T HN 0.463 nan 8.240 nan 0.000 0.542 52 P HA -0.024 nan 4.420 nan 0.000 0.217 52 P C 1.640 178.938 177.300 -0.002 0.000 1.148 52 P CA 1.357 64.450 63.100 -0.011 0.000 0.834 52 P CB -0.388 31.264 31.700 -0.079 0.000 0.783 53 G N -1.979 106.843 108.800 0.036 0.000 2.744 53 G HA2 0.200 4.117 3.960 -0.073 0.000 0.211 53 G HA3 0.200 4.117 3.960 -0.073 0.000 0.211 53 G C 1.071 175.911 174.900 -0.100 0.000 1.143 53 G CA 0.541 45.657 45.100 0.028 0.000 0.788 53 G HN 0.450 nan 8.290 nan 0.000 0.534 54 G N -1.752 106.992 108.800 -0.093 0.000 2.148 54 G HA2 -0.239 3.677 3.960 -0.073 0.000 0.203 54 G HA3 -0.239 3.677 3.960 -0.073 0.000 0.203 54 G C -0.037 174.695 174.900 -0.280 0.000 0.993 54 G CA -0.170 44.811 45.100 -0.200 0.000 0.661 54 G HN 0.418 nan 8.290 nan 0.000 0.518 55 Y N 1.224 121.546 120.300 0.036 0.000 2.323 55 Y HA 0.553 5.059 4.550 -0.073 0.000 0.331 55 Y C 1.099 177.025 175.900 0.045 0.000 1.092 55 Y CA -0.317 57.806 58.100 0.038 0.000 1.150 55 Y CB 1.576 40.062 38.460 0.043 0.000 1.200 55 Y HN 0.044 nan 8.280 nan 0.000 0.472 56 T N 5.258 119.928 114.554 0.194 0.000 2.794 56 T HA 0.249 4.555 4.350 -0.073 0.000 0.296 56 T C 0.249 175.022 174.700 0.121 0.000 0.949 56 T CA -0.542 61.633 62.100 0.125 0.000 1.101 56 T CB 0.141 69.061 68.868 0.087 0.000 0.905 56 T HN 0.456 nan 8.240 nan 0.000 0.516 57 M N 2.391 122.053 119.600 0.105 0.000 2.252 57 M HA 0.060 4.496 4.480 -0.073 0.000 0.333 57 M C 1.833 178.155 176.300 0.037 0.000 1.111 57 M CA -0.201 55.143 55.300 0.074 0.000 1.140 57 M CB 0.653 33.299 32.600 0.077 0.000 1.538 57 M HN 0.826 nan 8.290 nan 0.000 0.448 58 S N 1.120 116.827 115.700 0.012 0.000 2.436 58 S HA 0.020 4.446 4.470 -0.073 0.000 0.228 58 S C 0.702 175.257 174.600 -0.074 0.000 1.014 58 S CA -0.173 58.022 58.200 -0.009 0.000 0.950 58 S CB -0.076 63.130 63.200 0.010 0.000 0.784 58 S HN 0.604 nan 8.310 nan 0.000 0.504 59 V N 2.503 122.329 119.914 -0.146 0.000 2.555 59 V HA 0.649 4.725 4.120 -0.073 0.000 0.286 59 V C 0.281 176.291 176.094 -0.141 0.000 1.044 59 V CA -0.432 61.681 62.300 -0.311 0.000 1.026 59 V CB 0.406 31.880 31.823 -0.582 0.000 0.981 59 V HN 0.612 nan 8.190 nan 0.000 0.480 60 A N 8.591 131.337 122.820 -0.123 0.000 2.309 60 A HA 0.858 5.134 4.320 -0.073 0.000 0.298 60 A C -0.249 177.453 177.584 0.197 0.000 1.165 60 A CA -0.482 51.579 52.037 0.041 0.000 0.821 60 A CB 0.711 19.721 19.000 0.017 0.000 1.102 60 A HN 1.208 nan 8.150 nan 0.000 0.500 61 M N 1.032 120.836 119.600 0.339 0.000 2.618 61 M HA 0.852 5.288 4.480 -0.073 0.000 0.281 61 M C -0.582 175.866 176.300 0.247 0.000 1.267 61 M CA -0.429 55.092 55.300 0.369 0.000 0.845 61 M CB 2.038 34.749 32.600 0.185 0.000 1.732 61 M HN 0.621 nan 8.290 nan 0.000 0.461 62 T N -0.686 113.889 114.554 0.035 0.000 2.681 62 T HA 0.600 4.906 4.350 -0.073 0.000 0.296 62 T C -1.775 172.795 174.700 -0.217 0.000 1.157 62 T CA -0.705 61.340 62.100 -0.090 0.000 1.025 62 T CB 1.973 70.674 68.868 -0.279 0.000 1.441 62 T HN 0.883 nan 8.240 nan 0.000 0.504 63 N N -0.389 118.095 118.700 -0.360 0.000 2.416 63 N HA 0.671 5.367 4.740 -0.073 0.000 0.276 63 N C -1.181 174.191 175.510 -0.230 0.000 1.261 63 N CA -0.413 52.318 53.050 -0.532 0.000 0.790 63 N CB 1.983 39.660 38.487 -1.349 0.000 1.554 63 N HN 0.989 nan 8.380 nan 0.000 0.481 64 C N -1.627 117.567 119.300 -0.177 0.000 3.236 64 C HA 0.994 5.410 4.460 -0.073 0.000 0.312 64 C C 0.622 175.576 174.990 -0.060 0.000 1.374 64 C CA -0.116 58.871 59.018 -0.051 0.000 1.455 64 C CB 0.847 28.537 27.740 -0.084 0.000 1.834 64 C HN 1.020 nan 8.230 nan 0.000 0.460 65 G N 0.289 109.069 108.800 -0.034 0.000 2.610 65 G HA2 -0.060 3.856 3.960 -0.073 0.000 0.304 65 G HA3 -0.060 3.856 3.960 -0.073 0.000 0.304 65 G C -0.213 174.682 174.900 -0.009 0.000 1.309 65 G CA 0.329 45.370 45.100 -0.098 0.000 0.906 65 G HN 1.153 nan 8.290 nan 0.000 0.521 66 H N -0.693 118.422 119.070 0.075 0.000 2.423 66 H HA 0.267 4.780 4.556 -0.072 0.000 0.297 66 H C 1.259 176.679 175.328 0.154 0.000 1.075 66 H CA 1.269 57.376 56.048 0.098 0.000 1.342 66 H CB 0.081 29.875 29.762 0.054 0.000 1.395 66 H HN 0.302 nan 8.280 nan 0.000 0.530 67 L N -0.133 121.218 121.223 0.214 0.000 2.370 67 L HA 0.571 4.868 4.340 -0.073 0.000 0.266 67 L C 0.036 176.925 176.870 0.031 0.000 1.002 67 L CA -0.980 53.983 54.840 0.206 0.000 0.818 67 L CB 2.519 44.663 42.059 0.141 0.000 1.325 67 L HN 0.074 nan 8.230 nan 0.000 0.418 68 G N 0.052 108.850 108.800 -0.004 0.000 2.591 68 G HA2 0.392 4.308 3.960 -0.073 0.000 0.306 68 G HA3 0.392 4.308 3.960 -0.073 0.000 0.306 68 G C -2.280 172.646 174.900 0.042 0.000 1.334 68 G CA -0.465 44.343 45.100 -0.486 0.000 0.981 68 G HN 0.554 nan 8.290 nan 0.000 0.491 69 W N 3.129 124.323 121.300 -0.176 0.000 2.266 69 W HA 0.529 5.145 4.660 -0.072 0.000 0.317 69 W C 0.582 177.007 176.519 -0.158 0.000 1.310 69 W CA 0.255 57.431 57.345 -0.282 0.000 1.207 69 W CB 1.115 30.409 29.460 -0.276 0.000 1.199 69 W HN 0.681 nan 8.180 nan 0.000 0.544 70 T N 1.747 115.841 114.554 -0.766 0.000 2.883 70 T HA 0.662 4.968 4.350 -0.073 0.000 0.296 70 T C -0.244 173.923 174.700 -0.889 0.000 1.117 70 T CA -0.785 60.958 62.100 -0.595 0.000 1.006 70 T CB 1.424 70.199 68.868 -0.156 0.000 1.191 70 T HN 0.491 nan 8.240 nan 0.000 0.508 71 T N -0.420 113.803 114.554 -0.552 0.000 2.859 71 T HA 0.626 4.932 4.350 -0.073 0.000 0.281 71 T C -0.630 173.939 174.700 -0.218 0.000 1.005 71 T CA -0.708 61.211 62.100 -0.302 0.000 1.025 71 T CB 1.137 69.922 68.868 -0.138 0.000 0.977 71 T HN 0.753 nan 8.240 nan 0.000 0.458 72 H N 0.700 119.700 119.070 -0.117 0.000 2.771 72 H HA 0.459 4.972 4.556 -0.073 0.000 0.344 72 H C 1.303 176.586 175.328 -0.075 0.000 1.260 72 H CA -0.888 55.111 56.048 -0.082 0.000 1.276 72 H CB 2.199 31.915 29.762 -0.076 0.000 1.881 72 H HN 0.780 nan 8.280 nan 0.000 0.615 73 R N 0.470 121.056 120.500 0.143 0.000 2.115 73 R HA -0.126 4.170 4.340 -0.073 0.000 0.230 73 R C 0.791 177.093 176.300 0.003 0.000 1.111 73 R CA 1.700 57.828 56.100 0.045 0.000 0.976 73 R CB 0.157 30.483 30.300 0.044 0.000 0.870 73 R HN 0.444 nan 8.270 nan 0.000 0.445 74 Q N -0.451 119.352 119.800 0.005 0.000 2.432 74 Q HA 0.256 4.552 4.340 -0.073 0.000 0.205 74 Q C 0.476 176.426 176.000 -0.084 0.000 0.945 74 Q CA 0.768 56.540 55.803 -0.052 0.000 0.924 74 Q CB 1.242 29.927 28.738 -0.088 0.000 1.016 74 Q HN 0.570 nan 8.270 nan 0.000 0.503 75 G N -1.644 107.095 108.800 -0.102 0.000 2.334 75 G HA2 0.001 3.917 3.960 -0.073 0.000 0.249 75 G HA3 0.001 3.917 3.960 -0.073 0.000 0.249 75 G C -1.799 172.971 174.900 -0.216 0.000 1.327 75 G CA -1.066 43.882 45.100 -0.254 0.000 0.979 75 G HN -0.052 nan 8.290 nan 0.000 0.471 76 Y N 0.548 120.812 120.300 -0.061 0.000 2.352 76 Y HA 0.820 5.327 4.550 -0.072 0.000 0.326 76 Y C 0.852 176.628 175.900 -0.206 0.000 1.166 76 Y CA -0.714 57.258 58.100 -0.214 0.000 1.182 76 Y CB 1.428 39.871 38.460 -0.029 0.000 1.216 76 Y HN 0.836 nan 8.280 nan 0.000 0.474 77 L N -0.622 120.462 121.223 -0.231 0.000 2.653 77 L HA 0.646 4.942 4.340 -0.073 0.000 0.257 77 L C -2.188 174.507 176.870 -0.292 0.000 0.969 77 L CA -1.299 53.454 54.840 -0.146 0.000 0.869 77 L CB 1.903 43.970 42.059 0.013 0.000 1.439 77 L HN 0.434 nan 8.230 nan 0.000 0.414 78 Y N 0.570 120.926 120.300 0.094 0.000 2.323 78 Y HA 0.689 5.195 4.550 -0.074 0.000 0.331 78 Y C 0.576 176.567 175.900 0.151 0.000 1.092 78 Y CA 0.028 58.204 58.100 0.127 0.000 1.150 78 Y CB 2.042 40.590 38.460 0.148 0.000 1.200 78 Y HN 0.717 nan 8.280 nan 0.000 0.472 79 S N 3.705 119.631 115.700 0.377 0.000 2.541 79 S HA 0.394 4.820 4.470 -0.073 0.000 0.280 79 S C -2.177 172.699 174.600 0.461 0.000 1.112 79 S CA -1.899 56.507 58.200 0.344 0.000 0.925 79 S CB 1.556 64.927 63.200 0.285 0.000 1.067 79 S HN 0.435 nan 8.310 nan 0.000 0.479 80 P HA 0.147 nan 4.420 nan 0.000 0.233 80 P C -0.106 177.288 177.300 0.157 0.000 1.167 80 P CA 0.410 63.692 63.100 0.304 0.000 0.770 80 P CB 0.032 31.834 31.700 0.169 0.000 0.837 81 I N 0.865 121.436 120.570 0.001 0.000 2.441 81 I HA 0.237 4.364 4.170 -0.073 0.000 0.295 81 I C 0.277 175.997 176.117 -0.663 0.000 0.994 81 I CA -1.439 59.677 61.300 -0.305 0.000 1.144 81 I CB 1.320 39.227 38.000 -0.155 0.000 1.314 81 I HN -0.178 nan 8.210 nan 0.000 0.445 82 D N 9.020 128.682 120.400 -1.230 0.000 2.358 82 D HA 0.132 4.728 4.640 -0.073 0.000 0.258 82 D C -1.586 174.368 176.300 -0.577 0.000 1.223 82 D CA -1.773 51.347 54.000 -1.466 0.000 0.886 82 D CB 1.532 41.450 40.800 -1.470 0.000 1.120 82 D HN 0.229 nan 8.370 nan 0.000 0.482 83 P HA -0.135 nan 4.420 nan 0.000 0.226 83 P C 1.134 178.345 177.300 -0.148 0.000 1.153 83 P CA 0.827 63.822 63.100 -0.175 0.000 0.777 83 P CB 0.424 32.048 31.700 -0.126 0.000 0.794 84 Q N 0.426 120.131 119.800 -0.158 0.000 2.123 84 Q HA -0.065 4.231 4.340 -0.073 0.000 0.196 84 Q C 1.971 177.902 176.000 -0.114 0.000 0.958 84 Q CA 2.069 57.810 55.803 -0.103 0.000 0.841 84 Q CB -0.199 28.504 28.738 -0.058 0.000 0.915 84 Q HN 0.255 nan 8.270 nan 0.000 0.455 85 T N -3.394 111.059 114.554 -0.169 0.000 3.051 85 T HA 0.130 4.436 4.350 -0.073 0.000 0.255 85 T C 0.352 174.964 174.700 -0.147 0.000 1.085 85 T CA 0.613 62.625 62.100 -0.146 0.000 1.109 85 T CB -0.135 68.635 68.868 -0.163 0.000 0.921 85 T HN 0.538 nan 8.240 nan 0.000 0.488 86 N N 0.413 119.003 118.700 -0.183 0.000 2.741 86 N HA -0.149 4.547 4.740 -0.073 0.000 0.251 86 N C -0.682 174.733 175.510 -0.159 0.000 1.112 86 N CA 0.904 53.860 53.050 -0.157 0.000 0.750 86 N CB -1.175 37.252 38.487 -0.100 0.000 1.119 86 N HN 0.576 nan 8.380 nan 0.000 0.561 87 K N -0.159 120.117 120.400 -0.207 0.000 2.221 87 K HA 0.531 4.807 4.320 -0.073 0.000 0.243 87 K C -2.602 173.844 176.600 -0.257 0.000 0.968 87 K CA -2.155 54.025 56.287 -0.179 0.000 0.846 87 K CB 1.260 33.678 32.500 -0.136 0.000 1.141 87 K HN -0.226 nan 8.250 nan 0.000 0.434 88 P HA -0.102 nan 4.420 nan 0.000 0.266 88 P C -0.918 176.294 177.300 -0.148 0.000 1.193 88 P CA 0.093 63.111 63.100 -0.136 0.000 0.770 88 P CB 0.276 31.968 31.700 -0.013 0.000 0.836 89 W N 3.143 124.447 121.300 0.006 0.000 2.187 89 W HA 0.150 4.766 4.660 -0.073 0.000 0.348 89 W C -1.621 174.879 176.519 -0.033 0.000 1.282 89 W CA -1.269 56.068 57.345 -0.013 0.000 1.271 89 W CB -1.344 28.119 29.460 0.006 0.000 1.170 89 W HN 0.358 nan 8.180 nan 0.000 0.583 90 P HA 0.075 nan 4.420 nan 0.000 0.267 90 P C -0.346 176.968 177.300 0.024 0.000 1.200 90 P CA -0.066 63.067 63.100 0.055 0.000 0.772 90 P CB 0.359 32.060 31.700 0.000 0.000 0.855 91 A N 3.674 126.478 122.820 -0.026 0.000 2.520 91 A HA 0.099 4.375 4.320 -0.073 0.000 0.235 91 A C 0.522 178.030 177.584 -0.125 0.000 1.065 91 A CA -0.150 51.843 52.037 -0.073 0.000 0.764 91 A CB -0.457 18.498 19.000 -0.074 0.000 1.002 91 A HN 0.647 nan 8.150 nan 0.000 0.502 92 M N 2.931 122.448 119.600 -0.138 0.000 2.268 92 M HA 0.175 4.611 4.480 -0.073 0.000 0.349 92 M C -2.077 174.127 176.300 -0.160 0.000 1.485 92 M CA -1.419 53.809 55.300 -0.119 0.000 1.094 92 M CB 0.173 32.779 32.600 0.009 0.000 1.843 92 M HN 0.367 nan 8.290 nan 0.000 0.460 93 P HA -0.054 nan 4.420 nan 0.000 0.266 93 P C 0.010 177.278 177.300 -0.053 0.000 1.195 93 P CA -0.101 62.823 63.100 -0.292 0.000 0.768 93 P CB 0.473 31.790 31.700 -0.638 0.000 0.838 94 Q N 2.296 122.082 119.800 -0.023 0.000 2.170 94 Q HA -0.169 4.127 4.340 -0.073 0.000 0.203 94 Q C 1.708 177.782 176.000 0.123 0.000 0.976 94 Q CA 2.474 58.302 55.803 0.041 0.000 0.858 94 Q CB -0.368 28.370 28.738 0.001 0.000 0.907 94 Q HN 0.605 nan 8.270 nan 0.000 0.433 95 S N -0.360 115.421 115.700 0.135 0.000 2.382 95 S HA -0.123 4.303 4.470 -0.073 0.000 0.228 95 S C 1.827 176.634 174.600 0.345 0.000 1.027 95 S CA 1.024 59.348 58.200 0.208 0.000 0.991 95 S CB -0.640 62.687 63.200 0.212 0.000 0.823 95 S HN 0.284 nan 8.310 nan 0.000 0.469 96 F N 2.152 122.173 119.950 0.119 0.000 2.075 96 F HA 0.025 4.507 4.527 -0.075 0.000 0.297 96 F C 2.844 178.678 175.800 0.057 0.000 1.113 96 F CA 1.058 59.197 58.000 0.233 0.000 1.218 96 F CB -1.432 37.782 39.000 0.357 0.000 0.984 96 F HN 0.373 nan 8.300 nan 0.000 0.472 97 H N -0.030 119.153 119.070 0.189 0.000 2.353 97 H HA -0.161 4.351 4.556 -0.074 0.000 0.300 97 H C 2.086 177.350 175.328 -0.106 0.000 1.090 97 H CA 1.733 57.763 56.048 -0.030 0.000 1.327 97 H CB -0.291 29.461 29.762 -0.017 0.000 1.383 97 H HN 0.142 nan 8.280 nan 0.000 0.508 98 N N 0.853 119.609 118.700 0.093 0.000 2.142 98 N HA -0.129 4.567 4.740 -0.073 0.000 0.186 98 N C 2.208 177.702 175.510 -0.027 0.000 1.023 98 N CA 0.679 53.753 53.050 0.041 0.000 0.852 98 N CB -0.549 37.982 38.487 0.073 0.000 0.998 98 N HN 0.307 nan 8.380 nan 0.000 0.424 99 L N 0.421 121.631 121.223 -0.022 0.000 2.017 99 L HA -0.161 4.135 4.340 -0.073 0.000 0.208 99 L C 2.459 179.237 176.870 -0.154 0.000 1.073 99 L CA 1.590 56.423 54.840 -0.011 0.000 0.745 99 L CB -1.403 40.667 42.059 0.018 0.000 0.894 99 L HN 0.368 nan 8.230 nan 0.000 0.432 100 C N 0.141 119.158 119.300 -0.471 0.000 2.413 100 C HA -0.206 4.210 4.460 -0.073 0.000 0.276 100 C C 2.925 177.677 174.990 -0.397 0.000 1.236 100 C CA 1.378 59.963 59.018 -0.722 0.000 1.735 100 C CB -0.842 25.997 27.740 -1.501 0.000 2.031 100 C HN 0.656 nan 8.230 nan 0.000 0.474 101 Q N 0.514 120.099 119.800 -0.358 0.000 2.096 101 Q HA -0.197 4.099 4.340 -0.073 0.000 0.204 101 Q C 2.454 178.406 176.000 -0.080 0.000 0.982 101 Q CA 1.814 57.493 55.803 -0.206 0.000 0.850 101 Q CB -0.400 28.234 28.738 -0.172 0.000 0.901 101 Q HN 0.715 nan 8.270 nan 0.000 0.422 102 R N -0.481 120.009 120.500 -0.017 0.000 2.075 102 R HA -0.058 4.239 4.340 -0.073 0.000 0.232 102 R C 2.344 178.670 176.300 0.043 0.000 1.126 102 R CA 1.118 57.291 56.100 0.121 0.000 0.963 102 R CB -0.311 30.149 30.300 0.267 0.000 0.858 102 R HN 0.258 nan 8.270 nan 0.000 0.435 103 A N 1.273 123.963 122.820 -0.217 0.000 1.873 103 A HA -0.043 4.233 4.320 -0.073 0.000 0.215 103 A C 2.375 179.719 177.584 -0.400 0.000 1.186 103 A CA 1.476 53.060 52.037 -0.756 0.000 0.616 103 A CB -0.609 17.979 19.000 -0.687 0.000 0.823 103 A HN 0.368 nan 8.150 nan 0.000 0.442 104 A N -0.852 121.846 122.820 -0.204 0.000 1.908 104 A HA -0.107 4.169 4.320 -0.073 0.000 0.218 104 A C 2.304 179.886 177.584 -0.004 0.000 1.181 104 A CA 2.379 54.378 52.037 -0.064 0.000 0.627 104 A CB -1.300 17.749 19.000 0.080 0.000 0.818 104 A HN 0.430 nan 8.150 nan 0.000 0.445 105 T N 0.270 114.809 114.554 -0.025 0.000 2.708 105 T HA -0.017 4.289 4.350 -0.073 0.000 0.266 105 T C 2.210 176.891 174.700 -0.031 0.000 1.037 105 T CA 1.587 63.683 62.100 -0.008 0.000 1.146 105 T CB -0.460 68.415 68.868 0.012 0.000 0.865 105 T HN 0.604 nan 8.240 nan 0.000 0.435 106 A N 1.189 123.976 122.820 -0.056 0.000 2.019 106 A HA 0.211 4.487 4.320 -0.073 0.000 0.219 106 A C 2.407 179.940 177.584 -0.085 0.000 1.164 106 A CA 1.612 53.621 52.037 -0.047 0.000 0.644 106 A CB -0.723 18.254 19.000 -0.038 0.000 0.805 106 A HN 0.507 nan 8.150 nan 0.000 0.449 107 A N -2.054 120.702 122.820 -0.107 0.000 2.218 107 A HA 0.425 4.701 4.320 -0.073 0.000 0.209 107 A C 1.675 179.193 177.584 -0.110 0.000 1.168 107 A CA 1.169 53.168 52.037 -0.063 0.000 0.804 107 A CB -0.681 18.314 19.000 -0.008 0.000 0.834 107 A HN 1.846 nan 8.150 nan 0.000 0.482 108 G N -2.323 106.383 108.800 -0.157 0.000 2.134 108 G HA2 -0.246 3.670 3.960 -0.073 0.000 0.209 108 G HA3 -0.246 3.670 3.960 -0.073 0.000 0.209 108 G C -0.166 174.434 174.900 -0.500 0.000 0.993 108 G CA 0.193 45.104 45.100 -0.315 0.000 0.669 108 G HN 0.489 nan 8.290 nan 0.000 0.519 109 Y N 0.085 120.330 120.300 -0.091 0.000 2.747 109 Y HA 0.391 4.897 4.550 -0.074 0.000 0.362 109 Y C -1.290 174.594 175.900 -0.027 0.000 1.026 109 Y CA -1.778 56.274 58.100 -0.079 0.000 1.135 109 Y CB 1.508 39.874 38.460 -0.157 0.000 1.175 109 Y HN 0.113 nan 8.280 nan 0.000 0.643 110 P HA -0.025 nan 4.420 nan 0.000 0.241 110 P C 0.136 177.477 177.300 0.068 0.000 1.191 110 P CA 1.073 64.203 63.100 0.049 0.000 0.771 110 P CB 0.605 32.312 31.700 0.011 0.000 0.929 111 D N -1.281 119.182 120.400 0.104 0.000 2.395 111 D HA 0.069 4.665 4.640 -0.073 0.000 0.213 111 D C 0.202 176.587 176.300 0.141 0.000 1.110 111 D CA -0.435 53.622 54.000 0.094 0.000 0.835 111 D CB -0.229 40.617 40.800 0.076 0.000 0.965 111 D HN 0.074 nan 8.370 nan 0.000 0.505 112 F N 2.714 122.653 119.950 -0.018 0.000 2.578 112 F HA 0.068 4.551 4.527 -0.075 0.000 0.381 112 F C 0.311 176.062 175.800 -0.081 0.000 1.069 112 F CA 0.046 58.006 58.000 -0.066 0.000 1.231 112 F CB 0.503 39.430 39.000 -0.122 0.000 1.086 112 F HN -0.242 nan 8.300 nan 0.000 0.564 113 Q N 8.457 128.008 119.800 -0.416 0.000 2.674 113 Q HA 0.276 4.572 4.340 -0.073 0.000 0.249 113 Q C -2.513 173.137 176.000 -0.583 0.000 1.011 113 Q CA -1.845 53.703 55.803 -0.426 0.000 0.734 113 Q CB 1.234 29.901 28.738 -0.118 0.000 1.201 113 Q HN 0.440 nan 8.270 nan 0.000 0.498 114 P HA 0.082 nan 4.420 nan 0.000 0.271 114 P C -0.127 177.084 177.300 -0.148 0.000 1.218 114 P CA -0.011 62.756 63.100 -0.556 0.000 0.780 114 P CB 0.970 32.381 31.700 -0.481 0.000 0.901 115 D N 0.145 120.514 120.400 -0.053 0.000 2.503 115 D HA 0.388 4.984 4.640 -0.073 0.000 0.218 115 D C -0.180 176.128 176.300 0.014 0.000 1.183 115 D CA -0.446 53.574 54.000 0.033 0.000 0.827 115 D CB 0.271 41.130 40.800 0.099 0.000 1.034 115 D HN 0.376 nan 8.370 nan 0.000 0.510 116 A N -0.320 122.497 122.820 -0.005 0.000 2.488 116 A HA 0.611 4.887 4.320 -0.073 0.000 0.298 116 A C -1.449 176.118 177.584 -0.029 0.000 1.044 116 A CA -0.843 51.178 52.037 -0.027 0.000 0.693 116 A CB 1.580 20.547 19.000 -0.056 0.000 1.272 116 A HN 0.302 nan 8.150 nan 0.000 0.402 117 C N 4.121 123.358 119.300 -0.105 0.000 2.383 117 C HA 0.688 5.104 4.460 -0.073 0.000 0.330 117 C C -0.869 173.978 174.990 -0.238 0.000 1.168 117 C CA -0.636 58.218 59.018 -0.274 0.000 1.374 117 C CB -0.904 26.632 27.740 -0.340 0.000 2.014 117 C HN 0.833 nan 8.230 nan 0.000 0.439 118 L N 6.511 127.599 121.223 -0.226 0.000 2.380 118 L HA 0.482 4.778 4.340 -0.073 0.000 0.273 118 L C 0.258 177.046 176.870 -0.138 0.000 1.138 118 L CA 0.643 55.388 54.840 -0.159 0.000 0.832 118 L CB 0.791 42.779 42.059 -0.118 0.000 1.124 118 L HN 0.536 nan 8.230 nan 0.000 0.454 119 I N 3.228 123.773 120.570 -0.042 0.000 2.382 119 I HA 0.312 4.438 4.170 -0.073 0.000 0.285 119 I C -0.489 175.788 176.117 0.267 0.000 1.007 119 I CA -0.450 60.907 61.300 0.095 0.000 1.142 119 I CB 0.975 39.044 38.000 0.114 0.000 1.289 119 I HN 0.622 nan 8.210 nan 0.000 0.453 120 N N 5.753 124.599 118.700 0.243 0.000 2.421 120 N HA 0.487 5.184 4.740 -0.073 0.000 0.285 120 N C -0.619 175.022 175.510 0.218 0.000 1.027 120 N CA -0.856 52.304 53.050 0.183 0.000 0.918 120 N CB 1.676 40.226 38.487 0.106 0.000 1.152 120 N HN 0.486 nan 8.380 nan 0.000 0.485 121 R N 2.549 123.027 120.500 -0.037 0.000 2.393 121 R HA 0.304 4.601 4.340 -0.073 0.000 0.315 121 R C -1.534 174.579 176.300 -0.311 0.000 0.952 121 R CA -0.559 55.395 56.100 -0.243 0.000 0.842 121 R CB 0.573 30.437 30.300 -0.727 0.000 1.163 121 R HN 0.545 nan 8.270 nan 0.000 0.450 122 Y N 2.595 122.772 120.300 -0.205 0.000 2.342 122 Y HA 0.436 4.942 4.550 -0.074 0.000 0.338 122 Y C 0.565 176.366 175.900 -0.166 0.000 0.965 122 Y CA -0.427 57.593 58.100 -0.134 0.000 1.159 122 Y CB 1.891 40.301 38.460 -0.083 0.000 1.157 122 Y HN 0.673 nan 8.280 nan 0.000 0.486 123 A N 5.359 128.167 122.820 -0.019 0.000 2.287 123 A HA 0.599 4.875 4.320 -0.073 0.000 0.273 123 A C -2.545 175.054 177.584 0.025 0.000 1.091 123 A CA -1.864 50.157 52.037 -0.026 0.000 0.817 123 A CB -0.062 18.915 19.000 -0.039 0.000 1.069 123 A HN 0.493 nan 8.150 nan 0.000 0.492 124 P HA 0.200 nan 4.420 nan 0.000 0.261 124 P C 0.999 178.320 177.300 0.035 0.000 1.173 124 P CA 2.141 65.257 63.100 0.026 0.000 0.760 124 P CB 0.469 32.181 31.700 0.019 0.000 0.783 125 G N 1.791 110.618 108.800 0.045 0.000 2.241 125 G HA2 -0.219 3.697 3.960 -0.073 0.000 0.244 125 G HA3 -0.219 3.697 3.960 -0.073 0.000 0.244 125 G C 0.474 175.414 174.900 0.066 0.000 0.998 125 G CA 0.032 45.159 45.100 0.046 0.000 0.621 125 G HN 0.858 nan 8.290 nan 0.000 0.519 126 A N 0.470 123.346 122.820 0.094 0.000 2.445 126 A HA 0.658 4.934 4.320 -0.073 0.000 0.242 126 A C 0.509 178.235 177.584 0.236 0.000 1.075 126 A CA 1.313 53.424 52.037 0.124 0.000 0.777 126 A CB 0.324 19.374 19.000 0.084 0.000 1.013 126 A HN 1.489 nan 8.150 nan 0.000 0.493 127 K N 0.035 120.557 120.400 0.203 0.000 2.522 127 K HA 0.795 5.071 4.320 -0.073 0.000 0.275 127 K C -1.905 174.842 176.600 0.245 0.000 1.006 127 K CA -0.893 55.539 56.287 0.242 0.000 0.890 127 K CB 1.357 33.931 32.500 0.123 0.000 1.475 127 K HN 0.437 nan 8.250 nan 0.000 0.441 128 L N 1.465 122.845 121.223 0.262 0.000 2.457 128 L HA 0.376 4.672 4.340 -0.073 0.000 0.266 128 L C -1.110 175.861 176.870 0.168 0.000 0.979 128 L CA -0.006 54.954 54.840 0.199 0.000 0.857 128 L CB 1.901 44.137 42.059 0.295 0.000 1.213 128 L HN 0.823 nan 8.230 nan 0.000 0.418 129 S N 3.983 119.750 115.700 0.113 0.000 2.584 129 S HA 0.391 4.817 4.470 -0.073 0.000 0.270 129 S C 0.199 174.893 174.600 0.158 0.000 1.346 129 S CA -0.510 57.747 58.200 0.094 0.000 1.018 129 S CB 0.434 63.668 63.200 0.057 0.000 0.899 129 S HN 0.544 nan 8.310 nan 0.000 0.542 130 L N 4.476 125.743 121.223 0.073 0.000 2.640 130 L HA 0.052 4.348 4.340 -0.073 0.000 0.280 130 L C 0.732 177.716 176.870 0.189 0.000 1.229 130 L CA 0.560 55.425 54.840 0.042 0.000 0.919 130 L CB -0.358 41.678 42.059 -0.038 0.000 1.168 130 L HN 0.783 nan 8.230 nan 0.000 0.496 131 H N 2.158 121.211 119.070 -0.028 0.000 3.014 131 H HA 0.412 4.924 4.556 -0.074 0.000 0.337 131 H C -1.603 173.465 175.328 -0.434 0.000 1.320 131 H CA -1.180 54.817 56.048 -0.085 0.000 1.128 131 H CB 1.192 30.876 29.762 -0.130 0.000 1.862 131 H HN 0.496 nan 8.280 nan 0.000 0.536 132 Q N 0.581 120.124 119.800 -0.429 0.000 2.235 132 Q HA 0.254 4.550 4.340 -0.073 0.000 0.256 132 Q C -1.077 174.969 176.000 0.076 0.000 0.951 132 Q CA -0.972 54.619 55.803 -0.353 0.000 0.890 132 Q CB 1.608 30.072 28.738 -0.457 0.000 1.279 132 Q HN 0.420 nan 8.270 nan 0.000 0.444 133 D N 2.550 123.112 120.400 0.270 0.000 2.422 133 D HA 0.067 4.663 4.640 -0.073 0.000 0.227 133 D C 0.168 176.592 176.300 0.206 0.000 1.190 133 D CA 0.172 54.347 54.000 0.292 0.000 0.905 133 D CB 0.313 41.327 40.800 0.357 0.000 1.034 133 D HN 0.454 nan 8.370 nan 0.000 0.507 134 K N -0.239 120.280 120.400 0.197 0.000 2.644 134 K HA 0.141 4.418 4.320 -0.073 0.000 0.198 134 K C 0.219 176.946 176.600 0.212 0.000 1.113 134 K CA -0.384 56.006 56.287 0.172 0.000 1.073 134 K CB -0.556 32.014 32.500 0.116 0.000 0.811 134 K HN 0.303 nan 8.250 nan 0.000 0.508 135 C N -0.069 119.405 119.300 0.289 0.000 2.647 135 C HA 0.439 4.855 4.460 -0.073 0.000 0.296 135 C C -0.726 174.508 174.990 0.406 0.000 1.403 135 C CA -0.722 58.493 59.018 0.328 0.000 1.781 135 C CB -1.500 26.454 27.740 0.357 0.000 2.464 135 C HN 0.269 nan 8.230 nan 0.000 0.559 136 E N 2.671 123.049 120.200 0.297 0.000 2.156 136 E HA 0.356 4.662 4.350 -0.073 0.000 0.279 136 E C -1.417 175.258 176.600 0.125 0.000 0.965 136 E CA -1.915 54.599 56.400 0.191 0.000 0.789 136 E CB 1.203 30.965 29.700 0.104 0.000 1.098 136 E HN 0.225 nan 8.360 nan 0.000 0.397 137 P HA -0.133 nan 4.420 nan 0.000 0.220 137 P C -0.212 177.123 177.300 0.058 0.000 1.148 137 P CA 1.022 64.169 63.100 0.079 0.000 0.803 137 P CB 0.403 32.144 31.700 0.068 0.000 0.782 138 D N -0.071 120.356 120.400 0.046 0.000 2.472 138 D HA 0.185 4.781 4.640 -0.073 0.000 0.234 138 D C 0.919 177.237 176.300 0.030 0.000 1.088 138 D CA -0.427 53.595 54.000 0.037 0.000 0.882 138 D CB 0.316 41.137 40.800 0.034 0.000 1.037 138 D HN -0.076 nan 8.370 nan 0.000 0.520 139 L N 2.967 124.209 121.223 0.030 0.000 2.599 139 L HA 0.149 4.445 4.340 -0.073 0.000 0.230 139 L C 2.192 179.058 176.870 -0.007 0.000 1.141 139 L CA 0.100 54.950 54.840 0.016 0.000 0.877 139 L CB 0.076 42.156 42.059 0.034 0.000 1.009 139 L HN 0.161 nan 8.230 nan 0.000 0.447 140 R N 0.751 121.255 120.500 0.006 0.000 2.148 140 R HA 0.047 4.343 4.340 -0.073 0.000 0.227 140 R C 1.058 177.342 176.300 -0.027 0.000 1.103 140 R CA 0.632 56.738 56.100 0.009 0.000 0.983 140 R CB -0.176 30.143 30.300 0.033 0.000 0.874 140 R HN 0.251 nan 8.270 nan 0.000 0.451 141 A N 2.861 125.651 122.820 -0.051 0.000 2.363 141 A HA 0.320 4.596 4.320 -0.073 0.000 0.270 141 A C -2.090 175.225 177.584 -0.449 0.000 1.121 141 A CA -1.548 50.408 52.037 -0.135 0.000 0.800 141 A CB 0.198 19.253 19.000 0.091 0.000 1.052 141 A HN -0.028 nan 8.150 nan 0.000 0.493 142 P HA 0.335 nan 4.420 nan 0.000 0.277 142 P C -0.715 175.882 177.300 -1.172 0.000 1.271 142 P CA -0.278 62.107 63.100 -1.191 0.000 0.795 142 P CB 0.689 31.312 31.700 -1.795 0.000 1.101 143 I N 0.519 120.407 120.570 -1.137 0.000 2.359 143 I HA 0.252 4.378 4.170 -0.073 0.000 0.294 143 I C 0.127 175.646 176.117 -0.998 0.000 0.987 143 I CA -0.822 59.829 61.300 -1.082 0.000 1.225 143 I CB 1.253 38.303 38.000 -1.583 0.000 1.366 143 I HN 0.027 nan 8.210 nan 0.000 0.466 144 V N 5.084 124.676 119.914 -0.537 0.000 2.384 144 V HA 0.378 4.454 4.120 -0.073 0.000 0.287 144 V C 0.168 176.195 176.094 -0.112 0.000 1.020 144 V CA -0.392 61.731 62.300 -0.295 0.000 0.850 144 V CB 1.721 33.479 31.823 -0.109 0.000 0.987 144 V HN 0.826 nan 8.190 nan 0.000 0.436 145 S N 4.360 119.964 115.700 -0.159 0.000 2.707 145 S HA 0.661 5.087 4.470 -0.073 0.000 0.312 145 S C -0.809 173.750 174.600 -0.069 0.000 1.116 145 S CA -0.424 57.724 58.200 -0.087 0.000 1.078 145 S CB 1.177 64.351 63.200 -0.042 0.000 0.997 145 S HN 0.457 nan 8.310 nan 0.000 0.477 146 V N 4.503 124.398 119.914 -0.031 0.000 2.435 146 V HA 0.524 4.600 4.120 -0.073 0.000 0.290 146 V C 0.186 176.244 176.094 -0.061 0.000 1.030 146 V CA -0.624 61.652 62.300 -0.041 0.000 0.881 146 V CB 1.723 33.543 31.823 -0.005 0.000 0.983 146 V HN 0.839 nan 8.190 nan 0.000 0.445 147 S N 5.774 121.429 115.700 -0.076 0.000 2.489 147 S HA 0.802 5.228 4.470 -0.073 0.000 0.291 147 S C -0.540 174.015 174.600 -0.075 0.000 1.151 147 S CA -0.466 57.693 58.200 -0.070 0.000 1.082 147 S CB 0.832 63.979 63.200 -0.088 0.000 1.019 147 S HN 0.516 nan 8.310 nan 0.000 0.492 148 L N 2.194 123.407 121.223 -0.015 0.000 2.431 148 L HA 0.739 5.036 4.340 -0.073 0.000 0.266 148 L C 0.679 177.575 176.870 0.045 0.000 0.978 148 L CA -0.472 54.394 54.840 0.045 0.000 0.822 148 L CB 1.803 43.923 42.059 0.101 0.000 1.310 148 L HN 0.921 nan 8.230 nan 0.000 0.409 149 G N 2.078 110.861 108.800 -0.028 0.000 2.520 149 G HA2 -0.217 3.699 3.960 -0.073 0.000 0.248 149 G HA3 -0.217 3.699 3.960 -0.073 0.000 0.248 149 G C -0.358 174.329 174.900 -0.356 0.000 1.161 149 G CA -0.566 44.213 45.100 -0.536 0.000 0.946 149 G HN 0.490 nan 8.290 nan 0.000 0.565 150 L N 3.551 124.659 121.223 -0.191 0.000 2.514 150 L HA 0.284 4.580 4.340 -0.073 0.000 0.280 150 L C -1.169 175.667 176.870 -0.058 0.000 1.223 150 L CA -1.060 53.734 54.840 -0.076 0.000 0.864 150 L CB 0.285 42.306 42.059 -0.063 0.000 1.118 150 L HN 0.490 nan 8.230 nan 0.000 0.494 151 P HA 0.300 nan 4.420 nan 0.000 0.274 151 P C -1.257 176.017 177.300 -0.043 0.000 1.231 151 P CA -0.379 62.714 63.100 -0.011 0.000 0.790 151 P CB 1.477 33.191 31.700 0.024 0.000 0.951 152 A N 2.332 125.121 122.820 -0.052 0.000 2.539 152 A HA 0.635 4.911 4.320 -0.073 0.000 0.296 152 A C -0.637 176.945 177.584 -0.003 0.000 1.073 152 A CA -0.857 51.141 52.037 -0.065 0.000 0.700 152 A CB 0.971 19.866 19.000 -0.174 0.000 1.296 152 A HN 0.430 nan 8.150 nan 0.000 0.405 153 I N 1.841 122.420 120.570 0.014 0.000 2.337 153 I HA 0.222 4.349 4.170 -0.073 0.000 0.291 153 I C -0.694 175.489 176.117 0.110 0.000 1.046 153 I CA -0.027 61.305 61.300 0.054 0.000 1.324 153 I CB 0.511 38.527 38.000 0.027 0.000 1.409 153 I HN 0.600 nan 8.210 nan 0.000 0.494 154 F N 6.913 126.847 119.950 -0.026 0.000 2.411 154 F HA 0.343 4.828 4.527 -0.071 0.000 0.350 154 F C 0.061 175.873 175.800 0.020 0.000 1.114 154 F CA -0.384 57.612 58.000 -0.007 0.000 1.135 154 F CB 0.745 39.731 39.000 -0.022 0.000 1.120 154 F HN 0.416 nan 8.300 nan 0.000 0.495 155 Q N 5.968 125.467 119.800 -0.502 0.000 2.257 155 Q HA 0.368 4.665 4.340 -0.073 0.000 0.255 155 Q C -1.620 173.964 176.000 -0.694 0.000 0.920 155 Q CA -0.501 55.039 55.803 -0.438 0.000 0.927 155 Q CB 2.119 30.700 28.738 -0.262 0.000 1.229 155 Q HN 0.650 nan 8.270 nan 0.000 0.433 156 F N 1.422 121.029 119.950 -0.572 0.000 2.539 156 F HA 0.573 5.057 4.527 -0.072 0.000 0.328 156 F C 0.031 175.685 175.800 -0.243 0.000 1.148 156 F CA -0.410 57.312 58.000 -0.463 0.000 0.940 156 F CB 1.170 39.966 39.000 -0.339 0.000 1.194 156 F HN 0.601 nan 8.300 nan 0.000 0.438 157 G N 2.422 110.877 108.800 -0.575 0.000 3.410 157 G HA2 0.652 4.568 3.960 -0.073 0.000 0.189 157 G HA3 0.652 4.568 3.960 -0.073 0.000 0.189 157 G C -0.155 174.277 174.900 -0.780 0.000 1.404 157 G CA -0.083 44.729 45.100 -0.479 0.000 0.898 157 G HN 0.952 nan 8.290 nan 0.000 0.650 158 G N -1.834 106.492 108.800 -0.789 0.000 3.166 158 G HA2 0.431 4.347 3.960 -0.073 0.000 0.267 158 G HA3 0.431 4.347 3.960 -0.073 0.000 0.267 158 G C 0.576 175.047 174.900 -0.715 0.000 1.256 158 G CA -0.525 43.784 45.100 -1.319 0.000 0.859 158 G HN 0.371 nan 8.290 nan 0.000 0.590 159 L N -0.418 120.532 121.223 -0.455 0.000 2.201 159 L HA 0.141 4.437 4.340 -0.073 0.000 0.212 159 L C 1.136 178.090 176.870 0.141 0.000 1.105 159 L CA 1.019 55.856 54.840 -0.006 0.000 0.775 159 L CB -0.205 41.897 42.059 0.071 0.000 0.913 159 L HN 0.210 nan 8.230 nan 0.000 0.440 160 K N -0.687 119.717 120.400 0.006 0.000 2.118 160 K HA 0.217 4.493 4.320 -0.073 0.000 0.254 160 K C 0.709 177.106 176.600 -0.337 0.000 0.961 160 K CA -0.618 55.645 56.287 -0.041 0.000 0.876 160 K CB 1.827 34.271 32.500 -0.093 0.000 1.077 160 K HN -0.150 nan 8.250 nan 0.000 0.440 161 R N 1.553 121.660 120.500 -0.655 0.000 2.148 161 R HA -0.120 4.176 4.340 -0.073 0.000 0.227 161 R C 1.200 177.173 176.300 -0.543 0.000 1.103 161 R CA 1.618 57.070 56.100 -1.080 0.000 0.983 161 R CB 0.035 29.808 30.300 -0.879 0.000 0.874 161 R HN 0.642 nan 8.270 nan 0.000 0.451 162 N N 0.077 118.574 118.700 -0.338 0.000 2.336 162 N HA -0.061 4.635 4.740 -0.073 0.000 0.189 162 N C -0.666 174.721 175.510 -0.205 0.000 1.113 162 N CA 0.086 52.997 53.050 -0.231 0.000 0.858 162 N CB -0.061 38.328 38.487 -0.163 0.000 0.970 162 N HN -0.057 nan 8.380 nan 0.000 0.471 163 D N 2.550 122.807 120.400 -0.238 0.000 2.423 163 D HA 0.174 4.770 4.640 -0.073 0.000 0.238 163 D C -2.075 174.101 176.300 -0.207 0.000 1.142 163 D CA -0.840 53.029 54.000 -0.219 0.000 0.884 163 D CB 0.537 41.171 40.800 -0.277 0.000 1.199 163 D HN 0.183 nan 8.370 nan 0.000 0.438 164 P HA 0.054 nan 4.420 nan 0.000 0.265 164 P C -0.425 176.788 177.300 -0.146 0.000 1.193 164 P CA 0.128 63.148 63.100 -0.132 0.000 0.765 164 P CB 0.478 32.120 31.700 -0.097 0.000 0.823 165 L N 3.215 124.362 121.223 -0.126 0.000 2.307 165 L HA 0.373 4.669 4.340 -0.073 0.000 0.282 165 L C 0.832 177.660 176.870 -0.070 0.000 1.051 165 L CA -0.665 54.101 54.840 -0.124 0.000 0.804 165 L CB 0.852 42.831 42.059 -0.133 0.000 1.197 165 L HN 0.220 nan 8.230 nan 0.000 0.431 166 K N 3.162 123.540 120.400 -0.037 0.000 2.172 166 K HA 0.466 4.742 4.320 -0.073 0.000 0.276 166 K C -0.611 175.983 176.600 -0.011 0.000 1.013 166 K CA -0.599 55.693 56.287 0.008 0.000 0.913 166 K CB 1.281 33.826 32.500 0.076 0.000 1.055 166 K HN 0.464 nan 8.250 nan 0.000 0.461 167 R N 3.017 123.517 120.500 -0.000 0.000 2.360 167 R HA 0.352 4.648 4.340 -0.073 0.000 0.318 167 R C -1.170 175.154 176.300 0.040 0.000 0.950 167 R CA -0.734 55.369 56.100 0.004 0.000 0.837 167 R CB 0.662 30.957 30.300 -0.007 0.000 1.165 167 R HN 0.263 nan 8.270 nan 0.000 0.458 168 L N 3.893 125.167 121.223 0.084 0.000 2.349 168 L HA 0.362 4.658 4.340 -0.073 0.000 0.278 168 L C -0.651 176.283 176.870 0.106 0.000 0.996 168 L CA -0.711 54.190 54.840 0.101 0.000 0.825 168 L CB 1.577 43.719 42.059 0.138 0.000 1.243 168 L HN 0.395 nan 8.230 nan 0.000 0.412 169 L N 4.499 125.759 121.223 0.061 0.000 2.462 169 L HA 0.277 4.573 4.340 -0.073 0.000 0.272 169 L C -0.731 176.160 176.870 0.035 0.000 1.166 169 L CA 0.645 55.513 54.840 0.046 0.000 0.880 169 L CB 0.128 42.206 42.059 0.032 0.000 1.142 169 L HN 0.448 nan 8.230 nan 0.000 0.473 170 L N 5.903 127.137 121.223 0.018 0.000 2.305 170 L HA 0.504 4.800 4.340 -0.073 0.000 0.284 170 L C 0.008 176.874 176.870 -0.007 0.000 1.013 170 L CA -0.471 54.357 54.840 -0.021 0.000 0.819 170 L CB 1.291 43.298 42.059 -0.085 0.000 1.227 170 L HN 0.653 nan 8.230 nan 0.000 0.417 171 E N 0.911 121.123 120.200 0.019 0.000 2.264 171 E HA 0.242 4.548 4.350 -0.073 0.000 0.260 171 E C -0.514 176.143 176.600 0.096 0.000 0.961 171 E CA -0.945 55.496 56.400 0.068 0.000 0.834 171 E CB 1.550 31.309 29.700 0.098 0.000 1.230 171 E HN 0.469 nan 8.360 nan 0.000 0.412 172 H N 0.256 119.351 119.070 0.043 0.000 3.192 172 H HA -0.108 4.427 4.556 -0.034 0.000 0.295 172 H C 0.829 176.248 175.328 0.152 0.000 0.943 172 H CA 1.923 57.988 56.048 0.028 0.000 1.416 172 H CB 0.040 29.823 29.762 0.035 0.000 1.434 172 H HN 0.838 nan 8.280 nan 0.000 0.565 173 G N 4.563 113.182 108.800 -0.301 0.000 2.213 173 G HA2 -0.249 3.667 3.960 -0.073 0.000 0.236 173 G HA3 -0.249 3.667 3.960 -0.073 0.000 0.236 173 G C -0.011 174.891 174.900 0.002 0.000 0.991 173 G CA 0.164 45.175 45.100 -0.148 0.000 0.629 173 G HN 0.656 nan 8.290 nan 0.000 0.517 174 D N 0.503 120.903 120.400 0.000 0.000 2.443 174 D HA 0.454 5.050 4.640 -0.073 0.000 0.239 174 D C 0.421 176.700 176.300 -0.034 0.000 1.136 174 D CA 0.422 54.421 54.000 -0.001 0.000 0.879 174 D CB 1.709 42.493 40.800 -0.028 0.000 1.195 174 D HN 0.270 nan 8.370 nan 0.000 0.443 175 V N 2.528 122.422 119.914 -0.034 0.000 2.540 175 V HA 0.365 4.441 4.120 -0.073 0.000 0.302 175 V C 0.045 176.054 176.094 -0.141 0.000 1.035 175 V CA -0.841 61.401 62.300 -0.096 0.000 0.873 175 V CB 2.094 33.840 31.823 -0.129 0.000 0.992 175 V HN 0.229 nan 8.190 nan 0.000 0.428 176 V N 5.056 124.876 119.914 -0.157 0.000 2.513 176 V HA 0.650 4.726 4.120 -0.073 0.000 0.299 176 V C -0.399 175.646 176.094 -0.081 0.000 1.035 176 V CA -0.598 61.625 62.300 -0.129 0.000 0.889 176 V CB 2.028 33.718 31.823 -0.222 0.000 0.988 176 V HN 0.615 nan 8.190 nan 0.000 0.440 177 V N 4.077 123.955 119.914 -0.061 0.000 2.588 177 V HA 0.643 4.720 4.120 -0.073 0.000 0.304 177 V C -0.947 175.163 176.094 0.027 0.000 1.042 177 V CA -0.614 61.583 62.300 -0.170 0.000 0.877 177 V CB 1.724 33.420 31.823 -0.211 0.000 0.996 177 V HN 1.059 nan 8.190 nan 0.000 0.425 178 W N 2.843 123.975 121.300 -0.279 0.000 3.033 178 W HA 0.985 5.600 4.660 -0.076 0.000 0.336 178 W C -0.081 176.247 176.519 -0.317 0.000 1.173 178 W CA -0.465 56.764 57.345 -0.193 0.000 1.185 178 W CB 1.795 31.258 29.460 0.004 0.000 1.425 178 W HN 0.941 nan 8.180 nan 0.000 0.536 179 G N -0.073 108.705 108.800 -0.037 0.000 2.342 179 G HA2 0.548 4.464 3.960 -0.073 0.000 0.297 179 G HA3 0.548 4.464 3.960 -0.073 0.000 0.297 179 G C 0.221 175.146 174.900 0.040 0.000 1.313 179 G CA 0.061 45.058 45.100 -0.172 0.000 0.830 179 G HN 1.926 nan 8.290 nan 0.000 0.506 180 G N -0.017 108.816 108.800 0.054 0.000 2.660 180 G HA2 -0.348 3.568 3.960 -0.073 0.000 0.321 180 G HA3 -0.348 3.568 3.960 -0.073 0.000 0.321 180 G C 1.133 176.024 174.900 -0.014 0.000 1.246 180 G CA 1.357 46.490 45.100 0.055 0.000 1.000 180 G HN 1.044 nan 8.290 nan 0.000 0.550 181 E N 0.865 121.044 120.200 -0.036 0.000 2.160 181 E HA -0.056 4.250 4.350 -0.073 0.000 0.195 181 E C 2.680 179.074 176.600 -0.343 0.000 0.991 181 E CA 1.586 57.937 56.400 -0.083 0.000 0.810 181 E CB -0.185 29.498 29.700 -0.030 0.000 0.742 181 E HN 0.575 nan 8.360 nan 0.000 0.466 182 S N 0.097 115.492 115.700 -0.509 0.000 2.557 182 S HA 0.132 4.558 4.470 -0.073 0.000 0.223 182 S C 1.468 175.845 174.600 -0.372 0.000 0.969 182 S CA -0.307 57.180 58.200 -1.189 0.000 0.927 182 S CB 0.455 63.215 63.200 -0.733 0.000 0.806 182 S HN -0.011 nan 8.310 nan 0.000 0.489 183 R N 2.100 122.550 120.500 -0.084 0.000 2.105 183 R HA 0.120 4.416 4.340 -0.073 0.000 0.239 183 R C 1.342 177.774 176.300 0.220 0.000 1.135 183 R CA 1.580 57.744 56.100 0.107 0.000 0.967 183 R CB -0.922 29.378 30.300 -0.001 0.000 0.861 183 R HN 0.547 nan 8.270 nan 0.000 0.442 184 L N 0.200 121.515 121.223 0.152 0.000 2.741 184 L HA 0.288 4.584 4.340 -0.073 0.000 0.237 184 L C -0.085 176.908 176.870 0.204 0.000 1.178 184 L CA -0.624 54.317 54.840 0.169 0.000 0.973 184 L CB -0.099 42.031 42.059 0.118 0.000 1.255 184 L HN 0.036 nan 8.230 nan 0.000 0.498 185 F N -0.463 119.434 119.950 -0.088 0.000 2.518 185 F HA 0.045 4.528 4.527 -0.074 0.000 0.359 185 F C 0.641 176.229 175.800 -0.354 0.000 1.118 185 F CA -0.848 56.960 58.000 -0.320 0.000 1.287 185 F CB 0.402 38.982 39.000 -0.700 0.000 1.132 185 F HN -0.079 nan 8.300 nan 0.000 0.587 186 Y N 3.141 123.284 120.300 -0.261 0.000 2.497 186 Y HA 0.085 4.591 4.550 -0.074 0.000 0.334 186 Y C 0.744 176.365 175.900 -0.464 0.000 1.199 186 Y CA 0.218 58.110 58.100 -0.348 0.000 1.425 186 Y CB 0.201 38.468 38.460 -0.323 0.000 1.291 186 Y HN 0.405 nan 8.280 nan 0.000 0.562 187 H N 0.127 118.953 119.070 -0.406 0.000 2.981 187 H HA 0.829 5.341 4.556 -0.073 0.000 0.327 187 H C -0.752 174.346 175.328 -0.384 0.000 1.342 187 H CA -1.033 54.705 56.048 -0.516 0.000 1.123 187 H CB 1.532 30.969 29.762 -0.543 0.000 1.851 187 H HN 0.791 nan 8.280 nan 0.000 0.531 188 G N 0.014 108.674 108.800 -0.235 0.000 2.488 188 G HA2 0.419 4.335 3.960 -0.073 0.000 0.301 188 G HA3 0.419 4.335 3.960 -0.073 0.000 0.301 188 G C -1.967 172.993 174.900 0.100 0.000 1.339 188 G CA -0.729 44.382 45.100 0.019 0.000 0.803 188 G HN 0.459 nan 8.290 nan 0.000 0.482 189 I N 0.999 121.676 120.570 0.177 0.000 2.466 189 I HA 0.326 4.452 4.170 -0.073 0.000 0.289 189 I C 0.081 176.253 176.117 0.092 0.000 1.026 189 I CA -0.488 60.897 61.300 0.142 0.000 1.078 189 I CB 1.603 39.662 38.000 0.097 0.000 1.249 189 I HN 0.568 nan 8.210 nan 0.000 0.429 190 Q N 5.959 125.785 119.800 0.043 0.000 2.354 190 Q HA 0.269 4.566 4.340 -0.073 0.000 0.244 190 Q C -2.189 173.836 176.000 0.042 0.000 0.969 190 Q CA -1.534 54.289 55.803 0.033 0.000 0.885 190 Q CB 0.301 29.047 28.738 0.012 0.000 1.241 190 Q HN 0.284 nan 8.270 nan 0.000 0.461 191 P HA -0.134 nan 4.420 nan 0.000 0.258 191 P C -0.834 176.490 177.300 0.040 0.000 1.172 191 P CA 0.243 63.377 63.100 0.057 0.000 0.762 191 P CB 0.210 31.933 31.700 0.039 0.000 0.764 192 L N 4.854 126.110 121.223 0.055 0.000 2.462 192 L HA 0.043 4.339 4.340 -0.073 0.000 0.272 192 L C 0.656 177.539 176.870 0.021 0.000 1.166 192 L CA 0.497 55.350 54.840 0.021 0.000 0.880 192 L CB -0.067 42.015 42.059 0.039 0.000 1.142 192 L HN 0.249 nan 8.230 nan 0.000 0.473 193 K N 4.161 124.567 120.400 0.010 0.000 2.295 193 K HA 0.427 4.703 4.320 -0.073 0.000 0.270 193 K C 0.077 176.688 176.600 0.019 0.000 1.011 193 K CA -0.210 56.087 56.287 0.016 0.000 0.953 193 K CB 0.655 33.164 32.500 0.016 0.000 0.956 193 K HN 0.787 nan 8.250 nan 0.000 0.477 194 A N 1.502 124.337 122.820 0.025 0.000 2.346 194 A HA 0.644 4.920 4.320 -0.073 0.000 0.252 194 A C 0.542 178.152 177.584 0.045 0.000 1.089 194 A CA 0.604 52.659 52.037 0.031 0.000 0.797 194 A CB 0.370 19.389 19.000 0.032 0.000 1.047 194 A HN 0.826 nan 8.150 nan 0.000 0.494 195 G N -1.588 107.251 108.800 0.065 0.000 2.344 195 G HA2 0.442 4.358 3.960 -0.073 0.000 0.282 195 G HA3 0.442 4.358 3.960 -0.073 0.000 0.282 195 G C -1.525 173.479 174.900 0.174 0.000 1.281 195 G CA -0.228 44.935 45.100 0.106 0.000 0.877 195 G HN 1.480 nan 8.290 nan 0.000 0.494 196 F N 1.137 121.101 119.950 0.023 0.000 2.556 196 F HA 0.775 5.248 4.527 -0.089 0.000 0.314 196 F C -0.685 175.148 175.800 0.054 0.000 1.106 196 F CA -0.722 57.293 58.000 0.025 0.000 0.911 196 F CB 2.120 41.120 39.000 0.001 0.000 1.190 196 F HN 0.668 nan 8.300 nan 0.000 0.448 197 H N 7.192 125.752 119.070 -0.851 0.000 2.600 197 H HA 0.365 4.918 4.556 -0.006 0.000 0.357 197 H C -2.274 172.365 175.328 -1.148 0.000 1.106 197 H CA -2.116 53.477 56.048 -0.758 0.000 1.193 197 H CB 3.039 32.552 29.762 -0.415 0.000 1.594 197 H HN 0.374 nan 8.280 nan 0.000 0.526 198 P HA -0.070 nan 4.420 nan 0.000 0.222 198 P C 1.193 178.346 177.300 -0.244 0.000 1.147 198 P CA 0.784 63.561 63.100 -0.537 0.000 0.790 198 P CB 0.668 32.208 31.700 -0.267 0.000 0.780 199 L N -1.021 120.163 121.223 -0.065 0.000 2.515 199 L HA 0.102 4.398 4.340 -0.073 0.000 0.223 199 L C 2.070 178.981 176.870 0.067 0.000 1.079 199 L CA 1.488 56.356 54.840 0.046 0.000 0.857 199 L CB -0.598 41.506 42.059 0.075 0.000 1.050 199 L HN 0.068 nan 8.230 nan 0.000 0.476 200 T N -4.619 109.953 114.554 0.029 0.000 3.003 200 T HA 0.223 4.530 4.350 -0.073 0.000 0.261 200 T C 1.321 175.973 174.700 -0.079 0.000 1.003 200 T CA -0.150 61.952 62.100 0.002 0.000 0.917 200 T CB 0.857 69.673 68.868 -0.087 0.000 1.084 200 T HN -0.030 nan 8.240 nan 0.000 0.522 201 I N 2.154 122.616 120.570 -0.180 0.000 4.773 201 I HA -0.318 3.808 4.170 -0.073 0.000 0.042 201 I C 0.602 176.652 176.117 -0.111 0.000 0.630 201 I CA 2.493 63.687 61.300 -0.177 0.000 0.606 201 I CB -2.089 35.929 38.000 0.029 0.000 0.584 201 I HN 0.663 nan 8.210 nan 0.000 0.154 202 D N 0.897 121.260 120.400 -0.061 0.000 2.594 202 D HA 0.369 4.966 4.640 -0.073 0.000 0.256 202 D C 0.230 176.478 176.300 -0.087 0.000 1.393 202 D CA 0.351 54.335 54.000 -0.027 0.000 0.797 202 D CB -0.256 40.556 40.800 0.020 0.000 1.110 202 D HN 0.732 nan 8.370 nan 0.000 0.495 203 C N -0.971 118.225 119.300 -0.173 0.000 3.154 203 C HA 0.841 5.257 4.460 -0.073 0.000 0.312 203 C C -0.533 174.281 174.990 -0.293 0.000 1.349 203 C CA -1.212 57.654 59.018 -0.254 0.000 1.518 203 C CB 1.937 29.425 27.740 -0.421 0.000 1.934 203 C HN 0.255 nan 8.230 nan 0.000 0.462 204 R N 0.605 120.958 120.500 -0.246 0.000 2.445 204 R HA 0.620 4.916 4.340 -0.073 0.000 0.308 204 R C -1.765 174.419 176.300 -0.194 0.000 0.961 204 R CA -0.309 55.676 56.100 -0.192 0.000 0.862 204 R CB 0.940 31.161 30.300 -0.131 0.000 1.144 204 R HN 0.858 nan 8.270 nan 0.000 0.447 205 Y N 2.155 122.474 120.300 0.032 0.000 2.387 205 Y HA 0.316 4.816 4.550 -0.083 0.000 0.330 205 Y C 0.437 176.374 175.900 0.062 0.000 1.133 205 Y CA -0.649 57.492 58.100 0.069 0.000 1.152 205 Y CB 1.770 40.258 38.460 0.047 0.000 1.215 205 Y HN 0.550 nan 8.280 nan 0.000 0.466 206 N N 3.235 122.107 118.700 0.288 0.000 2.249 206 N HA 0.397 5.093 4.740 -0.073 0.000 0.296 206 N C -2.110 173.424 175.510 0.041 0.000 1.051 206 N CA -0.439 52.695 53.050 0.141 0.000 0.815 206 N CB 1.382 39.986 38.487 0.194 0.000 1.487 206 N HN 0.698 nan 8.380 nan 0.000 0.475 207 L N 2.366 123.530 121.223 -0.098 0.000 2.287 207 L HA 0.383 4.680 4.340 -0.073 0.000 0.287 207 L C -0.098 176.588 176.870 -0.307 0.000 1.022 207 L CA -0.522 54.130 54.840 -0.313 0.000 0.814 207 L CB 1.752 43.498 42.059 -0.521 0.000 1.217 207 L HN 0.447 nan 8.230 nan 0.000 0.420 208 T N 3.344 117.694 114.554 -0.340 0.000 2.821 208 T HA 0.488 4.794 4.350 -0.073 0.000 0.307 208 T C -0.416 174.095 174.700 -0.315 0.000 1.034 208 T CA -0.270 61.693 62.100 -0.229 0.000 0.953 208 T CB 0.166 68.975 68.868 -0.099 0.000 0.968 208 T HN 0.081 nan 8.240 nan 0.000 0.462 209 F N 3.275 123.182 119.950 -0.072 0.000 2.404 209 F HA 0.584 5.065 4.527 -0.077 0.000 0.345 209 F C 1.187 177.035 175.800 0.079 0.000 1.110 209 F CA -0.776 57.226 58.000 0.004 0.000 1.130 209 F CB 0.991 40.016 39.000 0.042 0.000 1.129 209 F HN 0.196 nan 8.300 nan 0.000 0.500 210 R N 1.327 121.975 120.500 0.247 0.000 2.771 210 R HA 0.294 4.591 4.340 -0.073 0.000 0.274 210 R C -1.197 175.196 176.300 0.155 0.000 0.987 210 R CA -1.160 55.063 56.100 0.206 0.000 0.908 210 R CB 2.276 32.599 30.300 0.038 0.000 1.213 210 R HN 0.561 nan 8.270 nan 0.000 0.468 211 Q N 1.363 121.287 119.800 0.206 0.000 2.406 211 Q HA 0.289 4.585 4.340 -0.073 0.000 0.242 211 Q C -0.264 175.695 176.000 -0.069 0.000 1.036 211 Q CA -0.070 55.766 55.803 0.056 0.000 0.904 211 Q CB 1.346 30.164 28.738 0.133 0.000 1.244 211 Q HN 0.846 nan 8.270 nan 0.000 0.478 212 A N 3.270 125.958 122.820 -0.220 0.000 2.169 212 A HA 0.341 4.617 4.320 -0.073 0.000 0.210 212 A C 0.739 178.152 177.584 -0.286 0.000 1.168 212 A CA 0.770 52.493 52.037 -0.523 0.000 0.813 212 A CB 0.439 18.715 19.000 -1.207 0.000 0.861 212 A HN 0.743 nan 8.150 nan 0.000 0.481 213 G N -1.206 107.519 108.800 -0.125 0.000 3.211 213 G HA2 0.518 4.434 3.960 -0.073 0.000 0.167 213 G HA3 0.518 4.434 3.960 -0.073 0.000 0.167 213 G C -0.183 174.712 174.900 -0.008 0.000 1.212 213 G CA -0.064 45.014 45.100 -0.037 0.000 0.928 213 G HN 0.505 nan 8.290 nan 0.000 0.607 214 K N 0.000 120.402 120.400 0.004 0.000 2.780 214 K HA 0.000 4.276 4.320 -0.073 0.000 0.191 214 K CA 0.000 56.292 56.287 0.008 0.000 0.838 214 K CB 0.000 32.506 32.500 0.010 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543