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 3iqw_1_A DATA FIRST_RESID 13 DATA SEQUENCE SMEPTLQSIL DQRSLRWIFV GGKGGVGKTT TSCSLAIQLA KVRRSVLLLS DATA SEQUENCE TDPAHNLSDA FSQKFGKEAR LVEGFDNLYA MEIDPXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXPGI DEAMSFAEVL KQVNSLSYET IVFDTAPTGH DATA SEQUENCE TLRFLQFPTV LXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXDVME DATA SEQUENCE KLDSLRVTIS EVNAQFKDER LTTFVCVCIP EFLSLYETER MIQELANYGI DATA SEQUENCE DTHCIVVNQL LFPKPGSDCE QCTARRRMQK KYLDQIEELY DEEFNVVKMP DATA SEQUENCE LLVEEVRGKE RLEKFSEMLI KPFVPPE 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.634 174.600 0.057 0.000 1.055 13 S CA 0.000 58.234 58.200 0.057 0.000 1.107 13 S CB 0.000 63.233 63.200 0.056 0.000 0.593 14 M N 2.160 121.806 119.600 0.077 0.000 2.457 14 M HA 0.436 4.922 4.480 0.009 0.000 0.300 14 M C -1.000 175.350 176.300 0.083 0.000 1.141 14 M CA -0.737 54.608 55.300 0.076 0.000 0.901 14 M CB 1.937 34.593 32.600 0.094 0.000 1.687 14 M HN 0.724 nan 8.290 nan 0.000 0.449 15 E N 4.392 124.634 120.200 0.070 0.000 2.558 15 E HA 0.012 4.368 4.350 0.009 0.000 0.255 15 E C -1.842 174.810 176.600 0.087 0.000 0.968 15 E CA -0.496 55.945 56.400 0.068 0.000 0.939 15 E CB 0.456 30.190 29.700 0.056 0.000 0.921 15 E HN 0.180 nan 8.360 nan 0.000 0.477 16 P HA 0.013 nan 4.420 nan 0.000 0.228 16 P C -0.910 176.442 177.300 0.086 0.000 1.748 16 P CA 0.088 63.247 63.100 0.098 0.000 0.909 16 P CB -0.210 31.549 31.700 0.098 0.000 1.882 17 T N -2.520 112.084 114.554 0.083 0.000 2.792 17 T HA 0.399 4.754 4.350 0.009 0.000 0.303 17 T C -0.019 174.725 174.700 0.073 0.000 1.310 17 T CA -0.778 61.361 62.100 0.065 0.000 1.007 17 T CB 0.857 69.757 68.868 0.054 0.000 1.335 17 T HN -0.066 nan 8.240 nan 0.000 0.504 18 L N 1.395 122.651 121.223 0.056 0.000 2.928 18 L HA 0.281 4.627 4.340 0.009 0.000 0.246 18 L C 2.263 179.171 176.870 0.064 0.000 1.239 18 L CA -0.281 54.597 54.840 0.062 0.000 1.035 18 L CB 0.005 42.087 42.059 0.039 0.000 1.360 18 L HN 0.741 nan 8.230 nan 0.000 0.529 19 Q N 1.411 121.248 119.800 0.061 0.000 2.112 19 Q HA -0.221 4.124 4.340 0.009 0.000 0.206 19 Q C 2.266 178.305 176.000 0.064 0.000 0.987 19 Q CA 2.626 58.461 55.803 0.054 0.000 0.858 19 Q CB -0.088 28.677 28.738 0.045 0.000 0.905 19 Q HN 0.589 nan 8.270 nan 0.000 0.420 20 S N -0.007 115.747 115.700 0.089 0.000 2.370 20 S HA -0.165 4.311 4.470 0.009 0.000 0.226 20 S C 1.880 176.550 174.600 0.117 0.000 1.033 20 S CA 1.284 59.546 58.200 0.103 0.000 1.011 20 S CB -0.586 62.700 63.200 0.144 0.000 0.852 20 S HN 0.369 nan 8.310 nan 0.000 0.457 21 I N 2.701 123.347 120.570 0.126 0.000 2.163 21 I HA -0.140 4.036 4.170 0.009 0.000 0.243 21 I C 2.460 178.616 176.117 0.066 0.000 1.085 21 I CA 1.170 62.527 61.300 0.095 0.000 1.347 21 I CB -1.619 36.417 38.000 0.060 0.000 1.044 21 I HN 0.318 nan 8.210 nan 0.000 0.408 22 L N 0.166 121.421 121.223 0.053 0.000 2.127 22 L HA -0.215 4.130 4.340 0.009 0.000 0.211 22 L C 1.849 178.743 176.870 0.039 0.000 1.089 22 L CA 1.192 56.057 54.840 0.041 0.000 0.757 22 L CB -0.651 41.429 42.059 0.037 0.000 0.899 22 L HN 0.213 nan 8.230 nan 0.000 0.434 23 D N -0.663 119.763 120.400 0.044 0.000 2.333 23 D HA -0.085 4.560 4.640 0.009 0.000 0.208 23 D C 1.183 177.502 176.300 0.032 0.000 0.984 23 D CA 0.536 54.556 54.000 0.034 0.000 0.873 23 D CB 0.156 40.974 40.800 0.031 0.000 0.935 23 D HN 0.295 nan 8.370 nan 0.000 0.521 24 Q N 0.958 120.785 119.800 0.045 0.000 2.681 24 Q HA 0.180 4.526 4.340 0.009 0.000 0.222 24 Q C 0.752 176.772 176.000 0.035 0.000 1.258 24 Q CA -0.238 55.591 55.803 0.044 0.000 1.014 24 Q CB 0.328 29.111 28.738 0.075 0.000 1.384 24 Q HN -0.138 nan 8.270 nan 0.000 0.570 25 R N 0.286 120.800 120.500 0.022 0.000 2.235 25 R HA -0.003 4.343 4.340 0.009 0.000 0.213 25 R C 1.526 177.830 176.300 0.008 0.000 1.059 25 R CA 1.172 57.281 56.100 0.016 0.000 0.997 25 R CB 0.408 30.715 30.300 0.012 0.000 0.884 25 R HN 0.460 nan 8.270 nan 0.000 0.462 26 S N 0.408 116.110 115.700 0.003 0.000 2.481 26 S HA 0.043 4.519 4.470 0.009 0.000 0.231 26 S C 0.528 175.118 174.600 -0.017 0.000 0.996 26 S CA 0.191 58.383 58.200 -0.013 0.000 0.942 26 S CB -0.029 63.161 63.200 -0.016 0.000 0.768 26 S HN 0.210 nan 8.310 nan 0.000 0.520 27 L N 1.985 123.213 121.223 0.008 0.000 2.601 27 L HA 0.055 4.401 4.340 0.009 0.000 0.277 27 L C 1.524 178.397 176.870 0.005 0.000 1.219 27 L CA 0.015 54.865 54.840 0.018 0.000 0.915 27 L CB 0.333 42.422 42.059 0.051 0.000 1.160 27 L HN 0.095 nan 8.230 nan 0.000 0.494 28 R N 2.576 123.062 120.500 -0.023 0.000 2.225 28 R HA 0.142 4.487 4.340 0.009 0.000 0.194 28 R C -0.812 175.624 176.300 0.226 0.000 0.949 28 R CA 0.320 56.409 56.100 -0.017 0.000 1.088 28 R CB 0.598 30.756 30.300 -0.238 0.000 1.106 28 R HN 0.475 nan 8.270 nan 0.000 0.566 29 W N 1.170 122.466 121.300 -0.007 0.000 2.499 29 W HA 0.479 5.143 4.660 0.007 0.000 0.320 29 W C -1.227 175.225 176.519 -0.111 0.000 1.010 29 W CA -1.349 55.989 57.345 -0.012 0.000 1.267 29 W CB 0.671 30.047 29.460 -0.140 0.000 1.316 29 W HN -0.109 nan 8.180 nan 0.000 0.431 30 I N 4.486 125.095 120.570 0.064 0.000 2.359 30 I HA 0.259 4.435 4.170 0.009 0.000 0.284 30 I C -0.630 175.362 176.117 -0.209 0.000 1.018 30 I CA -0.781 60.496 61.300 -0.038 0.000 1.173 30 I CB 0.583 38.576 38.000 -0.012 0.000 1.326 30 I HN -0.001 nan 8.210 nan 0.000 0.462 31 F N 5.689 125.491 119.950 -0.245 0.000 2.410 31 F HA 0.357 4.888 4.527 0.006 0.000 0.348 31 F C 0.313 175.905 175.800 -0.345 0.000 1.106 31 F CA -0.539 57.169 58.000 -0.486 0.000 1.163 31 F CB 1.329 39.483 39.000 -1.411 0.000 1.129 31 F HN 0.047 nan 8.300 nan 0.000 0.516 32 V N 3.448 123.371 119.914 0.014 0.000 2.347 32 V HA 0.767 4.893 4.120 0.009 0.000 0.280 32 V C 0.313 176.460 176.094 0.088 0.000 1.021 32 V CA -0.499 61.828 62.300 0.045 0.000 0.847 32 V CB 0.924 32.767 31.823 0.033 0.000 0.990 32 V HN 0.905 nan 8.190 nan 0.000 0.444 33 G N 2.321 111.196 108.800 0.124 0.000 2.658 33 G HA2 0.912 4.877 3.960 0.009 0.000 0.292 33 G HA3 0.912 4.877 3.960 0.009 0.000 0.292 33 G C -0.385 174.570 174.900 0.092 0.000 1.320 33 G CA -0.417 44.769 45.100 0.143 0.000 0.933 33 G HN 1.282 nan 8.290 nan 0.000 0.476 34 G N -0.758 108.080 108.800 0.064 0.000 2.345 34 G HA2 0.295 4.260 3.960 0.009 0.000 0.310 34 G HA3 0.295 4.260 3.960 0.009 0.000 0.310 34 G C -0.765 174.141 174.900 0.010 0.000 1.476 34 G CA -0.995 44.120 45.100 0.026 0.000 0.978 34 G HN 0.581 nan 8.290 nan 0.000 0.656 35 K N -0.315 120.079 120.400 -0.010 0.000 2.397 35 K HA 0.358 4.684 4.320 0.009 0.000 0.265 35 K C 1.278 177.870 176.600 -0.012 0.000 0.982 35 K CA 0.548 56.824 56.287 -0.018 0.000 0.931 35 K CB 0.352 32.830 32.500 -0.036 0.000 0.943 35 K HN 0.909 nan 8.250 nan 0.000 0.501 36 G N -0.278 108.513 108.800 -0.015 0.000 2.305 36 G HA2 0.276 4.242 3.960 0.009 0.000 0.243 36 G HA3 0.276 4.242 3.960 0.009 0.000 0.243 36 G C 0.886 175.777 174.900 -0.015 0.000 1.288 36 G CA 0.385 45.476 45.100 -0.015 0.000 0.901 36 G HN 0.775 nan 8.290 nan 0.000 0.516 37 G N 0.219 109.011 108.800 -0.014 0.000 2.217 37 G HA2 -0.250 3.716 3.960 0.009 0.000 0.246 37 G HA3 -0.250 3.716 3.960 0.009 0.000 0.246 37 G C 1.395 176.288 174.900 -0.012 0.000 0.990 37 G CA 0.826 45.917 45.100 -0.015 0.000 0.627 37 G HN 1.959 nan 8.290 nan 0.000 0.522 38 V N -1.623 118.287 119.914 -0.007 0.000 2.913 38 V HA 0.479 4.604 4.120 0.009 0.000 0.260 38 V C 1.799 177.898 176.094 0.009 0.000 1.098 38 V CA 1.825 64.124 62.300 -0.001 0.000 1.121 38 V CB -0.341 31.481 31.823 -0.002 0.000 0.714 38 V HN 2.346 nan 8.190 nan 0.000 0.487 39 G N -0.083 108.720 108.800 0.006 0.000 2.247 39 G HA2 -0.151 3.815 3.960 0.009 0.000 0.111 39 G HA3 -0.151 3.815 3.960 0.009 0.000 0.111 39 G C 0.338 175.254 174.900 0.027 0.000 1.045 39 G CA 0.194 45.300 45.100 0.011 0.000 0.715 39 G HN 0.440 nan 8.290 nan 0.000 0.485 40 K N -0.431 119.981 120.400 0.019 0.000 1.984 40 K HA -0.044 4.282 4.320 0.009 0.000 0.209 40 K C 2.683 179.297 176.600 0.023 0.000 1.046 40 K CA 1.944 58.247 56.287 0.028 0.000 0.934 40 K CB -0.265 32.252 32.500 0.028 0.000 0.717 40 K HN 0.290 nan 8.250 nan 0.000 0.438 41 T N 0.788 115.347 114.554 0.009 0.000 2.607 41 T HA -0.182 4.174 4.350 0.009 0.000 0.267 41 T C 1.919 176.611 174.700 -0.014 0.000 1.049 41 T CA 2.095 64.194 62.100 -0.001 0.000 1.162 41 T CB -0.567 68.296 68.868 -0.009 0.000 0.863 41 T HN 0.290 nan 8.240 nan 0.000 0.424 42 T N 1.746 116.283 114.554 -0.029 0.000 2.721 42 T HA -0.166 4.190 4.350 0.009 0.000 0.268 42 T C 2.147 176.888 174.700 0.068 0.000 1.038 42 T CA 1.872 63.951 62.100 -0.035 0.000 1.145 42 T CB -0.662 68.160 68.868 -0.076 0.000 0.858 42 T HN 0.489 nan 8.240 nan 0.000 0.459 43 T N 1.453 116.058 114.554 0.086 0.000 2.735 43 T HA -0.040 4.316 4.350 0.009 0.000 0.256 43 T C 2.432 177.163 174.700 0.053 0.000 1.042 43 T CA 1.183 63.344 62.100 0.102 0.000 1.147 43 T CB -0.505 68.415 68.868 0.087 0.000 0.865 43 T HN 0.327 nan 8.240 nan 0.000 0.421 44 S N 1.318 117.034 115.700 0.027 0.000 2.401 44 S HA -0.253 4.222 4.470 0.009 0.000 0.236 44 S C 2.464 177.065 174.600 0.002 0.000 1.058 44 S CA 1.594 59.794 58.200 0.001 0.000 1.151 44 S CB -1.173 62.022 63.200 -0.007 0.000 1.049 44 S HN 0.593 nan 8.310 nan 0.000 0.432 45 C N 1.275 120.580 119.300 0.008 0.000 2.336 45 C HA -0.155 4.311 4.460 0.009 0.000 0.275 45 C C 3.136 178.154 174.990 0.047 0.000 1.175 45 C CA 1.359 60.392 59.018 0.025 0.000 1.771 45 C CB -1.714 25.957 27.740 -0.116 0.000 2.030 45 C HN 0.627 nan 8.230 nan 0.000 0.442 46 S N 0.438 116.175 115.700 0.061 0.000 2.368 46 S HA -0.223 4.252 4.470 0.009 0.000 0.226 46 S C 1.705 176.340 174.600 0.057 0.000 1.044 46 S CA 1.785 60.043 58.200 0.096 0.000 1.062 46 S CB -0.639 62.651 63.200 0.151 0.000 0.931 46 S HN 0.498 nan 8.310 nan 0.000 0.440 47 L N 1.759 123.002 121.223 0.034 0.000 2.042 47 L HA -0.078 4.268 4.340 0.009 0.000 0.210 47 L C 2.349 179.217 176.870 -0.003 0.000 1.076 47 L CA 2.049 56.897 54.840 0.013 0.000 0.749 47 L CB -1.290 40.770 42.059 0.003 0.000 0.893 47 L HN 0.269 nan 8.230 nan 0.000 0.432 48 A N -0.475 122.331 122.820 -0.022 0.000 1.898 48 A HA -0.156 4.169 4.320 0.009 0.000 0.216 48 A C 2.284 179.831 177.584 -0.062 0.000 1.181 48 A CA 1.803 53.800 52.037 -0.066 0.000 0.620 48 A CB -0.776 18.157 19.000 -0.112 0.000 0.819 48 A HN 0.481 nan 8.150 nan 0.000 0.442 49 I N -0.813 119.739 120.570 -0.030 0.000 2.194 49 I HA -0.338 3.838 4.170 0.009 0.000 0.246 49 I C 2.817 178.977 176.117 0.073 0.000 1.093 49 I CA 1.912 63.225 61.300 0.021 0.000 1.355 49 I CB -0.320 37.770 38.000 0.151 0.000 1.046 49 I HN 0.349 nan 8.210 nan 0.000 0.413 50 Q N 0.789 120.623 119.800 0.057 0.000 2.046 50 Q HA -0.120 4.225 4.340 0.009 0.000 0.200 50 Q C 2.178 178.201 176.000 0.039 0.000 0.975 50 Q CA 1.624 57.459 55.803 0.054 0.000 0.836 50 Q CB -0.300 28.462 28.738 0.040 0.000 0.896 50 Q HN 0.462 nan 8.270 nan 0.000 0.428 51 L N -0.542 120.692 121.223 0.018 0.000 2.046 51 L HA -0.154 4.192 4.340 0.009 0.000 0.208 51 L C 2.141 179.021 176.870 0.017 0.000 1.077 51 L CA 1.083 55.931 54.840 0.013 0.000 0.747 51 L CB -0.580 41.477 42.059 -0.004 0.000 0.896 51 L HN 0.235 nan 8.230 nan 0.000 0.432 52 A N -0.617 122.207 122.820 0.006 0.000 2.178 52 A HA -0.225 4.101 4.320 0.009 0.000 0.218 52 A C 2.281 179.896 177.584 0.052 0.000 1.157 52 A CA 1.441 53.485 52.037 0.011 0.000 0.689 52 A CB -0.397 18.583 19.000 -0.034 0.000 0.787 52 A HN 0.329 nan 8.150 nan 0.000 0.465 53 K N -0.263 120.173 120.400 0.059 0.000 2.400 53 K HA 0.075 4.401 4.320 0.009 0.000 0.194 53 K C 0.485 177.114 176.600 0.048 0.000 1.033 53 K CA 1.151 57.478 56.287 0.068 0.000 1.021 53 K CB 0.171 32.715 32.500 0.074 0.000 0.808 53 K HN 0.469 nan 8.250 nan 0.000 0.505 54 V N -1.693 118.245 119.914 0.040 0.000 3.187 54 V HA 0.459 4.585 4.120 0.009 0.000 0.402 54 V C -0.771 175.342 176.094 0.031 0.000 1.457 54 V CA -0.957 61.363 62.300 0.034 0.000 1.409 54 V CB -0.008 31.834 31.823 0.031 0.000 1.218 54 V HN -0.019 nan 8.190 nan 0.000 0.595 55 R N 0.079 120.600 120.500 0.035 0.000 2.799 55 R HA 0.554 4.900 4.340 0.009 0.000 0.270 55 R C 0.674 177.002 176.300 0.047 0.000 1.010 55 R CA -0.544 55.578 56.100 0.037 0.000 0.916 55 R CB 2.075 32.396 30.300 0.035 0.000 1.228 55 R HN 0.191 nan 8.270 nan 0.000 0.469 56 R N 0.607 121.136 120.500 0.049 0.000 2.096 56 R HA -0.062 4.284 4.340 0.009 0.000 0.235 56 R C -0.013 176.344 176.300 0.095 0.000 1.127 56 R CA 1.769 57.904 56.100 0.058 0.000 0.968 56 R CB 0.220 30.546 30.300 0.043 0.000 0.861 56 R HN 0.695 nan 8.270 nan 0.000 0.440 57 S N -2.289 113.480 115.700 0.115 0.000 2.611 57 S HA 0.466 4.942 4.470 0.009 0.000 0.270 57 S C -1.259 173.433 174.600 0.153 0.000 1.131 57 S CA -1.102 57.213 58.200 0.191 0.000 0.826 57 S CB 2.108 65.507 63.200 0.333 0.000 1.095 57 S HN -0.103 nan 8.310 nan 0.000 0.461 58 V N 1.413 121.399 119.914 0.121 0.000 2.851 58 V HA 0.711 4.836 4.120 0.009 0.000 0.307 58 V C -1.343 174.654 176.094 -0.160 0.000 1.129 58 V CA -0.617 61.672 62.300 -0.017 0.000 0.932 58 V CB 1.657 33.437 31.823 -0.071 0.000 1.024 58 V HN 1.053 nan 8.190 nan 0.000 0.426 59 L N 4.871 125.919 121.223 -0.292 0.000 2.329 59 L HA 0.800 5.146 4.340 0.009 0.000 0.279 59 L C -1.164 175.453 176.870 -0.422 0.000 1.014 59 L CA -0.440 54.101 54.840 -0.499 0.000 0.814 59 L CB 1.625 43.258 42.059 -0.709 0.000 1.257 59 L HN 0.644 nan 8.230 nan 0.000 0.424 60 L N 5.929 126.905 121.223 -0.411 0.000 2.294 60 L HA 0.551 4.897 4.340 0.009 0.000 0.283 60 L C -1.455 175.201 176.870 -0.356 0.000 1.015 60 L CA -0.061 54.568 54.840 -0.352 0.000 0.831 60 L CB 1.139 43.028 42.059 -0.284 0.000 1.217 60 L HN 0.694 nan 8.230 nan 0.000 0.420 61 L N 4.432 125.423 121.223 -0.387 0.000 2.319 61 L HA 0.600 4.946 4.340 0.009 0.000 0.281 61 L C -0.631 176.145 176.870 -0.157 0.000 1.005 61 L CA -0.171 54.479 54.840 -0.318 0.000 0.828 61 L CB 1.686 43.448 42.059 -0.494 0.000 1.227 61 L HN 0.707 nan 8.230 nan 0.000 0.415 62 S N 2.267 117.930 115.700 -0.061 0.000 2.454 62 S HA 0.390 4.865 4.470 0.009 0.000 0.306 62 S C 0.445 175.072 174.600 0.045 0.000 1.100 62 S CA -0.402 57.806 58.200 0.014 0.000 1.087 62 S CB 1.773 64.993 63.200 0.032 0.000 1.019 62 S HN 0.708 nan 8.310 nan 0.000 0.480 63 T N 3.057 117.657 114.554 0.077 0.000 3.022 63 T HA 0.124 4.480 4.350 0.009 0.000 0.250 63 T C 0.184 174.888 174.700 0.007 0.000 1.060 63 T CA 0.167 62.312 62.100 0.074 0.000 1.013 63 T CB -0.426 68.530 68.868 0.146 0.000 0.982 63 T HN 0.890 nan 8.240 nan 0.000 0.508 64 D N 2.344 122.739 120.400 -0.008 0.000 2.531 64 D HA -0.013 4.633 4.640 0.009 0.000 0.239 64 D C -1.699 174.546 176.300 -0.092 0.000 1.144 64 D CA -1.047 52.921 54.000 -0.052 0.000 0.869 64 D CB 1.034 41.811 40.800 -0.038 0.000 1.160 64 D HN -0.005 nan 8.370 nan 0.000 0.484 65 P HA -0.051 nan 4.420 nan 0.000 0.226 65 P C -0.275 176.923 177.300 -0.170 0.000 1.146 65 P CA 0.738 63.756 63.100 -0.136 0.000 0.773 65 P CB -0.009 31.626 31.700 -0.109 0.000 0.772 66 A N -0.098 122.649 122.820 -0.121 0.000 2.425 66 A HA 0.056 4.381 4.320 0.009 0.000 0.249 66 A C 0.316 177.841 177.584 -0.099 0.000 1.084 66 A CA 0.065 52.052 52.037 -0.083 0.000 0.781 66 A CB -0.378 18.601 19.000 -0.035 0.000 1.019 66 A HN 0.144 nan 8.150 nan 0.000 0.490 67 H N 2.512 121.594 119.070 0.020 0.000 2.794 67 H HA 0.104 4.666 4.556 0.010 0.000 0.256 67 H C 0.765 176.119 175.328 0.043 0.000 1.637 67 H CA 0.215 56.286 56.048 0.039 0.000 1.222 67 H CB -0.326 29.452 29.762 0.026 0.000 1.545 67 H HN 0.814 nan 8.280 nan 0.000 0.518 68 N N -0.137 118.642 118.700 0.132 0.000 2.409 68 N HA -0.035 4.710 4.740 0.009 0.000 0.179 68 N C 1.838 177.424 175.510 0.125 0.000 1.032 68 N CA -0.009 53.096 53.050 0.093 0.000 0.898 68 N CB 0.586 39.098 38.487 0.041 0.000 0.971 68 N HN 0.314 nan 8.380 nan 0.000 0.441 69 L N 0.649 121.995 121.223 0.205 0.000 2.017 69 L HA -0.176 4.170 4.340 0.009 0.000 0.208 69 L C 2.152 179.296 176.870 0.455 0.000 1.073 69 L CA 1.162 56.204 54.840 0.338 0.000 0.745 69 L CB -0.307 41.980 42.059 0.380 0.000 0.894 69 L HN 0.202 nan 8.230 nan 0.000 0.432 70 S N -0.674 115.210 115.700 0.307 0.000 2.383 70 S HA -0.162 4.313 4.470 0.009 0.000 0.227 70 S C 1.478 176.083 174.600 0.007 0.000 1.026 70 S CA 1.141 59.322 58.200 -0.032 0.000 0.981 70 S CB -0.325 62.758 63.200 -0.195 0.000 0.818 70 S HN 0.434 nan 8.310 nan 0.000 0.472 71 D N 2.157 122.585 120.400 0.045 0.000 2.144 71 D HA -0.009 4.637 4.640 0.009 0.000 0.199 71 D C 2.183 178.480 176.300 -0.004 0.000 0.984 71 D CA 1.227 55.232 54.000 0.009 0.000 0.834 71 D CB -0.450 40.358 40.800 0.013 0.000 0.955 71 D HN 0.422 nan 8.370 nan 0.000 0.465 72 A N 0.082 122.903 122.820 0.002 0.000 1.940 72 A HA -0.150 4.175 4.320 0.009 0.000 0.219 72 A C 1.583 179.051 177.584 -0.193 0.000 1.176 72 A CA 1.096 53.053 52.037 -0.133 0.000 0.631 72 A CB -0.564 18.314 19.000 -0.203 0.000 0.814 72 A HN 0.177 nan 8.150 nan 0.000 0.446 73 F N -0.071 119.912 119.950 0.056 0.000 2.661 73 F HA 0.219 4.751 4.527 0.008 0.000 0.306 73 F C 0.982 176.767 175.800 -0.024 0.000 1.094 73 F CA 0.170 58.208 58.000 0.064 0.000 1.254 73 F CB 0.054 39.164 39.000 0.183 0.000 1.040 73 F HN 0.066 nan 8.300 nan 0.000 0.562 74 S N 1.561 117.307 115.700 0.077 0.000 3.447 74 S HA -0.287 4.189 4.470 0.009 0.000 0.371 74 S C -0.036 174.521 174.600 -0.070 0.000 0.951 74 S CA 0.766 58.962 58.200 -0.008 0.000 1.269 74 S CB -1.420 61.785 63.200 0.009 0.000 0.919 74 S HN 0.708 nan 8.310 nan 0.000 0.516 75 Q N -0.012 119.655 119.800 -0.222 0.000 2.352 75 Q HA 0.316 4.661 4.340 0.009 0.000 0.270 75 Q C -1.356 174.175 176.000 -0.781 0.000 1.006 75 Q CA -0.956 54.593 55.803 -0.424 0.000 0.880 75 Q CB 1.003 29.496 28.738 -0.408 0.000 1.392 75 Q HN 0.106 nan 8.270 nan 0.000 0.401 76 K N 3.404 123.486 120.400 -0.529 0.000 2.338 76 K HA 0.228 4.553 4.320 0.009 0.000 0.290 76 K C -1.093 175.244 176.600 -0.438 0.000 1.069 76 K CA 0.332 56.365 56.287 -0.424 0.000 0.941 76 K CB -0.119 32.248 32.500 -0.222 0.000 1.023 76 K HN 0.322 nan 8.250 nan 0.000 0.477 77 F N 0.270 120.189 119.950 -0.052 0.000 2.525 77 F HA 0.695 5.228 4.527 0.009 0.000 0.346 77 F C 1.180 176.986 175.800 0.010 0.000 1.072 77 F CA -0.734 57.260 58.000 -0.010 0.000 1.033 77 F CB 1.452 40.467 39.000 0.024 0.000 1.324 77 F HN 0.570 nan 8.300 nan 0.000 0.491 78 G N -0.091 108.884 108.800 0.291 0.000 2.490 78 G HA2 0.366 4.331 3.960 0.009 0.000 0.308 78 G HA3 0.366 4.331 3.960 0.009 0.000 0.308 78 G C -0.856 174.127 174.900 0.139 0.000 1.286 78 G CA -0.699 44.520 45.100 0.199 0.000 0.825 78 G HN 0.536 nan 8.290 nan 0.000 0.479 79 K N -0.411 120.053 120.400 0.106 0.000 2.555 79 K HA 0.236 4.561 4.320 0.009 0.000 0.193 79 K C 0.413 177.042 176.600 0.048 0.000 1.032 79 K CA 0.868 57.197 56.287 0.069 0.000 1.004 79 K CB 0.438 32.975 32.500 0.062 0.000 0.804 79 K HN 0.301 nan 8.250 nan 0.000 0.496 80 E N 0.939 121.173 120.200 0.056 0.000 2.155 80 E HA 0.478 4.833 4.350 0.009 0.000 0.264 80 E C -1.051 175.574 176.600 0.042 0.000 0.886 80 E CA -0.623 55.805 56.400 0.047 0.000 0.752 80 E CB 1.293 31.027 29.700 0.056 0.000 1.133 80 E HN 0.342 nan 8.360 nan 0.000 0.414 81 A N 4.996 127.825 122.820 0.015 0.000 2.531 81 A HA 0.408 4.733 4.320 0.009 0.000 0.236 81 A C -0.091 177.533 177.584 0.066 0.000 1.062 81 A CA 0.161 52.187 52.037 -0.020 0.000 0.760 81 A CB 0.156 19.111 19.000 -0.076 0.000 0.995 81 A HN 0.744 nan 8.150 nan 0.000 0.501 82 R N 1.136 121.684 120.500 0.080 0.000 2.764 82 R HA 0.655 5.000 4.340 0.009 0.000 0.270 82 R C -1.601 174.773 176.300 0.124 0.000 1.014 82 R CA -1.066 55.146 56.100 0.185 0.000 0.904 82 R CB 0.704 31.102 30.300 0.163 0.000 1.236 82 R HN 0.444 nan 8.270 nan 0.000 0.466 83 L N 1.677 122.938 121.223 0.063 0.000 2.455 83 L HA 0.132 4.477 4.340 0.009 0.000 0.272 83 L C -0.447 176.323 176.870 -0.167 0.000 1.174 83 L CA 0.040 54.707 54.840 -0.288 0.000 0.869 83 L CB 1.238 43.178 42.059 -0.198 0.000 1.130 83 L HN 0.440 nan 8.230 nan 0.000 0.474 84 V N 5.295 125.029 119.914 -0.301 0.000 2.521 84 V HA 0.074 4.200 4.120 0.009 0.000 0.286 84 V C 0.659 176.760 176.094 0.013 0.000 1.034 84 V CA -0.754 61.421 62.300 -0.209 0.000 1.045 84 V CB 0.482 31.925 31.823 -0.634 0.000 0.974 84 V HN 0.631 nan 8.190 nan 0.000 0.480 85 E N 3.344 123.574 120.200 0.049 0.000 2.558 85 E HA 0.170 4.526 4.350 0.009 0.000 0.255 85 E C 1.214 177.860 176.600 0.076 0.000 0.968 85 E CA 1.290 57.723 56.400 0.054 0.000 0.939 85 E CB 0.735 30.457 29.700 0.037 0.000 0.921 85 E HN 1.067 nan 8.360 nan 0.000 0.477 86 G N 3.260 112.046 108.800 -0.024 0.000 2.179 86 G HA2 -0.253 3.713 3.960 0.009 0.000 0.220 86 G HA3 -0.253 3.713 3.960 0.009 0.000 0.220 86 G C -0.050 174.564 174.900 -0.477 0.000 0.990 86 G CA -0.101 44.864 45.100 -0.225 0.000 0.646 86 G HN 0.396 nan 8.290 nan 0.000 0.517 87 F N 0.300 120.184 119.950 -0.109 0.000 2.611 87 F HA 0.594 5.128 4.527 0.011 0.000 0.324 87 F C 0.551 176.259 175.800 -0.154 0.000 1.061 87 F CA -0.402 57.522 58.000 -0.127 0.000 0.954 87 F CB 1.791 40.687 39.000 -0.174 0.000 1.301 87 F HN 0.024 nan 8.300 nan 0.000 0.482 88 D N -2.353 118.077 120.400 0.050 0.000 2.540 88 D HA 0.119 4.764 4.640 0.009 0.000 0.229 88 D C 0.054 176.321 176.300 -0.055 0.000 1.250 88 D CA 0.038 54.022 54.000 -0.027 0.000 0.817 88 D CB -0.117 40.682 40.800 -0.002 0.000 1.060 88 D HN 0.591 nan 8.370 nan 0.000 0.508 89 N N -0.559 118.095 118.700 -0.077 0.000 2.218 89 N HA 0.101 4.847 4.740 0.009 0.000 0.224 89 N C -0.719 174.690 175.510 -0.168 0.000 1.248 89 N CA -0.244 52.782 53.050 -0.039 0.000 0.875 89 N CB 1.171 39.680 38.487 0.037 0.000 1.165 89 N HN -0.001 nan 8.380 nan 0.000 0.485 90 L N 1.635 122.628 121.223 -0.382 0.000 2.307 90 L HA 0.481 4.827 4.340 0.009 0.000 0.284 90 L C -1.611 174.834 176.870 -0.708 0.000 1.023 90 L CA -0.567 53.989 54.840 -0.474 0.000 0.810 90 L CB 0.718 42.381 42.059 -0.661 0.000 1.231 90 L HN -0.036 nan 8.230 nan 0.000 0.423 91 Y N 3.347 123.404 120.300 -0.405 0.000 2.562 91 Y HA 0.876 5.433 4.550 0.011 0.000 0.343 91 Y C 0.065 175.607 175.900 -0.597 0.000 1.025 91 Y CA -0.608 57.216 58.100 -0.460 0.000 1.082 91 Y CB 2.170 40.340 38.460 -0.483 0.000 1.264 91 Y HN 0.740 nan 8.280 nan 0.000 0.478 92 A N 2.776 125.278 122.820 -0.529 0.000 2.539 92 A HA 0.911 5.237 4.320 0.009 0.000 0.296 92 A C -1.138 176.133 177.584 -0.521 0.000 1.073 92 A CA -0.826 50.804 52.037 -0.678 0.000 0.700 92 A CB 1.689 20.005 19.000 -1.140 0.000 1.296 92 A HN 0.781 nan 8.150 nan 0.000 0.405 93 M N -0.002 119.394 119.600 -0.340 0.000 2.575 93 M HA 0.815 5.301 4.480 0.009 0.000 0.284 93 M C -1.609 174.667 176.300 -0.041 0.000 1.253 93 M CA -0.339 54.874 55.300 -0.145 0.000 0.861 93 M CB 2.275 34.812 32.600 -0.106 0.000 1.733 93 M HN 0.531 nan 8.290 nan 0.000 0.462 94 E N 2.928 123.172 120.200 0.075 0.000 2.216 94 E HA 0.636 4.991 4.350 0.009 0.000 0.260 94 E C -1.149 175.499 176.600 0.081 0.000 0.880 94 E CA -0.582 55.882 56.400 0.107 0.000 0.765 94 E CB 2.328 32.179 29.700 0.251 0.000 1.174 94 E HN 0.706 nan 8.360 nan 0.000 0.417 95 I N -1.502 119.094 120.570 0.044 0.000 3.436 95 I HA 0.627 4.803 4.170 0.009 0.000 0.300 95 I C -0.569 175.563 176.117 0.025 0.000 1.131 95 I CA -1.063 60.263 61.300 0.043 0.000 1.001 95 I CB 1.806 39.838 38.000 0.052 0.000 1.305 95 I HN 0.105 nan 8.210 nan 0.000 0.494 96 D N 2.229 122.650 120.400 0.035 0.000 2.346 96 D HA 0.383 5.029 4.640 0.009 0.000 0.255 96 D C -2.066 174.269 176.300 0.058 0.000 1.276 96 D CA -0.518 53.502 54.000 0.033 0.000 0.941 96 D CB 0.927 41.731 40.800 0.007 0.000 1.199 96 D HN 0.456 nan 8.370 nan 0.000 0.537 131 G N -0.165 108.572 108.800 -0.105 0.000 3.374 131 G HA2 0.278 4.243 3.960 0.009 0.000 0.252 131 G HA3 0.278 4.243 3.960 0.009 0.000 0.252 131 G C 0.754 175.501 174.900 -0.254 0.000 1.326 131 G CA 0.031 45.041 45.100 -0.150 0.000 1.133 131 G HN 0.256 nan 8.290 nan 0.000 0.528 132 I N 1.885 122.305 120.570 -0.250 0.000 2.055 132 I HA -0.115 4.061 4.170 0.009 0.000 0.228 132 I C 2.624 178.489 176.117 -0.419 0.000 1.050 132 I CA 1.814 62.868 61.300 -0.409 0.000 1.326 132 I CB -0.366 37.537 38.000 -0.162 0.000 1.077 132 I HN 0.323 nan 8.210 nan 0.000 0.392 133 D N 1.021 121.295 120.400 -0.209 0.000 2.192 133 D HA -0.291 4.354 4.640 0.009 0.000 0.189 133 D C 1.742 177.940 176.300 -0.169 0.000 1.007 133 D CA 2.038 55.949 54.000 -0.149 0.000 0.859 133 D CB -1.011 39.744 40.800 -0.075 0.000 0.936 133 D HN 0.564 nan 8.370 nan 0.000 0.447 134 E N 0.771 120.881 120.200 -0.150 0.000 2.097 134 E HA -0.184 4.172 4.350 0.009 0.000 0.196 134 E C 2.294 178.830 176.600 -0.108 0.000 1.000 134 E CA 1.665 58.009 56.400 -0.094 0.000 0.804 134 E CB -0.386 29.269 29.700 -0.075 0.000 0.740 134 E HN 0.467 nan 8.360 nan 0.000 0.454 135 A N 0.828 123.475 122.820 -0.288 0.000 1.933 135 A HA -0.195 4.130 4.320 0.009 0.000 0.218 135 A C 2.127 179.462 177.584 -0.416 0.000 1.175 135 A CA 1.519 53.300 52.037 -0.426 0.000 0.628 135 A CB -0.407 18.088 19.000 -0.843 0.000 0.814 135 A HN 0.159 nan 8.150 nan 0.000 0.444 136 M N 0.358 119.731 119.600 -0.379 0.000 2.065 136 M HA -0.106 4.379 4.480 0.009 0.000 0.259 136 M C 2.269 178.525 176.300 -0.074 0.000 1.069 136 M CA 2.186 57.370 55.300 -0.194 0.000 1.110 136 M CB -1.075 31.449 32.600 -0.127 0.000 1.328 136 M HN 0.346 nan 8.290 nan 0.000 0.405 137 S N -0.021 115.657 115.700 -0.036 0.000 2.365 137 S HA -0.183 4.293 4.470 0.009 0.000 0.225 137 S C 1.750 176.402 174.600 0.087 0.000 1.039 137 S CA 1.573 59.788 58.200 0.026 0.000 1.033 137 S CB -0.861 62.362 63.200 0.038 0.000 0.887 137 S HN 0.590 nan 8.310 nan 0.000 0.447 138 F N 2.631 122.575 119.950 -0.010 0.000 2.147 138 F HA -0.232 4.298 4.527 0.004 0.000 0.301 138 F C 2.230 178.124 175.800 0.157 0.000 1.084 138 F CA 1.006 59.065 58.000 0.099 0.000 1.268 138 F CB -0.762 38.361 39.000 0.204 0.000 1.009 138 F HN 0.176 nan 8.300 nan 0.000 0.486 139 A N -0.068 122.753 122.820 0.002 0.000 1.930 139 A HA -0.124 4.202 4.320 0.009 0.000 0.217 139 A C 2.165 179.728 177.584 -0.035 0.000 1.175 139 A CA 1.469 53.497 52.037 -0.016 0.000 0.627 139 A CB -0.660 18.371 19.000 0.052 0.000 0.815 139 A HN 0.400 nan 8.150 nan 0.000 0.443 140 E N 0.107 120.300 120.200 -0.013 0.000 2.085 140 E HA -0.140 4.216 4.350 0.009 0.000 0.194 140 E C 2.238 178.830 176.600 -0.012 0.000 0.994 140 E CA 1.406 57.808 56.400 0.004 0.000 0.801 140 E CB -0.692 29.016 29.700 0.014 0.000 0.743 140 E HN 0.395 nan 8.360 nan 0.000 0.453 141 V N 1.770 121.659 119.914 -0.042 0.000 2.255 141 V HA -0.272 3.853 4.120 0.009 0.000 0.247 141 V C 2.650 178.695 176.094 -0.082 0.000 1.051 141 V CA 1.600 63.873 62.300 -0.045 0.000 1.018 141 V CB -0.680 31.126 31.823 -0.028 0.000 0.641 141 V HN 0.199 nan 8.190 nan 0.000 0.445 142 L N -0.234 120.854 121.223 -0.225 0.000 2.013 142 L HA -0.285 4.061 4.340 0.009 0.000 0.212 142 L C 2.633 179.532 176.870 0.049 0.000 1.073 142 L CA 2.373 57.080 54.840 -0.223 0.000 0.753 142 L CB -0.589 41.216 42.059 -0.423 0.000 0.890 142 L HN 0.343 nan 8.230 nan 0.000 0.432 143 K N -0.254 120.193 120.400 0.079 0.000 2.002 143 K HA -0.266 4.059 4.320 0.009 0.000 0.209 143 K C 2.206 178.869 176.600 0.105 0.000 1.048 143 K CA 1.478 57.846 56.287 0.135 0.000 0.930 143 K CB -0.209 32.352 32.500 0.102 0.000 0.714 143 K HN 0.030 nan 8.250 nan 0.000 0.438 144 Q N 0.780 120.617 119.800 0.063 0.000 2.014 144 Q HA -0.144 4.201 4.340 0.009 0.000 0.207 144 Q C 2.025 178.063 176.000 0.064 0.000 0.993 144 Q CA 2.318 58.151 55.803 0.050 0.000 0.850 144 Q CB -0.861 27.896 28.738 0.032 0.000 0.916 144 Q HN 0.223 nan 8.270 nan 0.000 0.417 145 V N 1.261 121.217 119.914 0.070 0.000 2.252 145 V HA -0.307 3.818 4.120 0.009 0.000 0.249 145 V C 2.255 178.436 176.094 0.146 0.000 1.056 145 V CA 2.171 64.525 62.300 0.090 0.000 1.022 145 V CB -0.915 30.943 31.823 0.058 0.000 0.641 145 V HN 0.555 nan 8.190 nan 0.000 0.445 146 N N 0.413 119.247 118.700 0.223 0.000 2.334 146 N HA -0.169 4.576 4.740 0.009 0.000 0.187 146 N C 1.620 177.208 175.510 0.130 0.000 1.016 146 N CA 1.436 54.653 53.050 0.278 0.000 0.879 146 N CB -0.156 38.564 38.487 0.389 0.000 0.965 146 N HN 0.605 nan 8.380 nan 0.000 0.438 147 S N -1.260 114.489 115.700 0.082 0.000 2.593 147 S HA 0.157 4.632 4.470 0.009 0.000 0.217 147 S C 0.342 174.929 174.600 -0.021 0.000 0.966 147 S CA -0.421 57.794 58.200 0.025 0.000 0.914 147 S CB -0.038 63.174 63.200 0.021 0.000 0.776 147 S HN 0.011 nan 8.310 nan 0.000 0.523 148 L N 1.971 123.178 121.223 -0.027 0.000 2.448 148 L HA 0.484 4.830 4.340 0.009 0.000 0.258 148 L C 1.630 178.365 176.870 -0.226 0.000 1.104 148 L CA 0.117 54.864 54.840 -0.155 0.000 0.800 148 L CB 0.672 42.630 42.059 -0.169 0.000 1.241 148 L HN 0.312 nan 8.230 nan 0.000 0.472 149 S N -1.530 113.895 115.700 -0.458 0.000 2.575 149 S HA 0.111 4.587 4.470 0.009 0.000 0.215 149 S C 0.285 174.708 174.600 -0.294 0.000 0.966 149 S CA -0.285 57.712 58.200 -0.338 0.000 0.911 149 S CB -0.710 62.298 63.200 -0.320 0.000 0.780 149 S HN 0.320 nan 8.310 nan 0.000 0.514 150 Y N 2.503 122.755 120.300 -0.081 0.000 2.632 150 Y HA 0.122 4.676 4.550 0.007 0.000 0.329 150 Y C 1.682 177.561 175.900 -0.034 0.000 1.174 150 Y CA 0.042 58.100 58.100 -0.069 0.000 1.469 150 Y CB 0.386 38.785 38.460 -0.101 0.000 1.242 150 Y HN 0.345 nan 8.280 nan 0.000 0.540 151 E N 1.600 121.876 120.200 0.127 0.000 2.106 151 E HA -0.083 4.273 4.350 0.009 0.000 0.192 151 E C -0.270 176.367 176.600 0.062 0.000 0.984 151 E CA 1.030 57.468 56.400 0.063 0.000 0.806 151 E CB 0.365 30.093 29.700 0.047 0.000 0.750 151 E HN 0.653 nan 8.360 nan 0.000 0.458 152 T N 0.328 114.922 114.554 0.066 0.000 2.912 152 T HA 0.507 4.862 4.350 0.009 0.000 0.299 152 T C -0.526 174.162 174.700 -0.020 0.000 1.052 152 T CA -0.630 61.492 62.100 0.036 0.000 0.996 152 T CB 1.719 70.595 68.868 0.014 0.000 1.070 152 T HN 0.019 nan 8.240 nan 0.000 0.465 153 I N 2.244 122.792 120.570 -0.036 0.000 2.406 153 I HA 0.472 4.647 4.170 0.009 0.000 0.290 153 I C -0.635 175.248 176.117 -0.389 0.000 0.999 153 I CA -1.175 59.950 61.300 -0.292 0.000 1.124 153 I CB 1.953 39.718 38.000 -0.392 0.000 1.289 153 I HN 0.259 nan 8.210 nan 0.000 0.441 154 V N 6.850 126.495 119.914 -0.450 0.000 2.311 154 V HA 0.321 4.446 4.120 0.009 0.000 0.275 154 V C -0.341 175.465 176.094 -0.480 0.000 1.022 154 V CA -0.415 61.678 62.300 -0.344 0.000 0.830 154 V CB 0.614 32.315 31.823 -0.203 0.000 1.012 154 V HN 0.379 nan 8.190 nan 0.000 0.452 155 F N 2.689 122.401 119.950 -0.398 0.000 2.424 155 F HA 0.343 4.874 4.527 0.007 0.000 0.356 155 F C 0.647 176.360 175.800 -0.144 0.000 1.110 155 F CA -0.359 57.449 58.000 -0.321 0.000 1.161 155 F CB 0.783 39.451 39.000 -0.554 0.000 1.115 155 F HN 0.387 nan 8.300 nan 0.000 0.507 156 D N 2.999 123.431 120.400 0.054 0.000 2.347 156 D HA 0.271 4.916 4.640 0.009 0.000 0.235 156 D C -0.284 176.086 176.300 0.118 0.000 1.149 156 D CA 0.003 54.042 54.000 0.066 0.000 0.850 156 D CB 0.679 41.493 40.800 0.025 0.000 1.061 156 D HN 0.608 nan 8.370 nan 0.000 0.487 157 T N -0.049 114.585 114.554 0.133 0.000 2.887 157 T HA 0.822 5.178 4.350 0.009 0.000 0.292 157 T C 0.322 175.059 174.700 0.061 0.000 1.087 157 T CA -0.919 61.250 62.100 0.115 0.000 1.009 157 T CB 1.242 70.211 68.868 0.169 0.000 1.203 157 T HN 0.272 nan 8.240 nan 0.000 0.518 158 A N 1.014 123.849 122.820 0.025 0.000 2.281 158 A HA 0.651 4.976 4.320 0.009 0.000 0.271 158 A C -2.259 175.340 177.584 0.026 0.000 1.196 158 A CA -1.193 50.842 52.037 -0.004 0.000 0.807 158 A CB -1.413 17.544 19.000 -0.072 0.000 1.138 158 A HN 0.727 nan 8.150 nan 0.000 0.506 159 P HA 0.128 nan 4.420 nan 0.000 0.269 159 P C 0.934 178.260 177.300 0.044 0.000 1.215 159 P CA 0.405 63.521 63.100 0.027 0.000 0.780 159 P CB 0.193 31.902 31.700 0.015 0.000 0.898 160 T N 1.177 115.747 114.554 0.028 0.000 2.602 160 T HA -0.317 4.038 4.350 0.009 0.000 0.264 160 T C 1.928 176.632 174.700 0.006 0.000 1.085 160 T CA 2.198 64.308 62.100 0.017 0.000 1.164 160 T CB -1.605 67.264 68.868 0.002 0.000 0.860 160 T HN 0.678 nan 8.240 nan 0.000 0.442 161 G N 1.404 110.211 108.800 0.012 0.000 2.679 161 G HA2 -0.395 3.570 3.960 0.009 0.000 0.222 161 G HA3 -0.395 3.570 3.960 0.009 0.000 0.222 161 G C 1.373 176.234 174.900 -0.064 0.000 1.164 161 G CA 1.585 46.677 45.100 -0.015 0.000 0.769 161 G HN 0.631 nan 8.290 nan 0.000 0.610 162 H N 0.048 119.075 119.070 -0.073 0.000 2.395 162 H HA -0.027 4.533 4.556 0.007 0.000 0.299 162 H C 2.976 178.198 175.328 -0.176 0.000 1.070 162 H CA 1.636 57.620 56.048 -0.107 0.000 1.356 162 H CB 0.033 29.738 29.762 -0.095 0.000 1.401 162 H HN 0.409 nan 8.280 nan 0.000 0.524 163 T N 1.744 116.237 114.554 -0.102 0.000 2.732 163 T HA -0.116 4.240 4.350 0.009 0.000 0.261 163 T C 2.127 176.670 174.700 -0.261 0.000 1.040 163 T CA 0.568 62.501 62.100 -0.278 0.000 1.145 163 T CB -0.588 68.132 68.868 -0.247 0.000 0.866 163 T HN 0.030 nan 8.240 nan 0.000 0.427 164 L N 1.984 123.103 121.223 -0.173 0.000 1.987 164 L HA -0.237 4.108 4.340 0.009 0.000 0.230 164 L C 2.495 179.294 176.870 -0.118 0.000 1.089 164 L CA 1.961 56.713 54.840 -0.146 0.000 0.802 164 L CB -0.953 41.069 42.059 -0.063 0.000 0.905 164 L HN 0.160 nan 8.230 nan 0.000 0.441 165 R N -1.283 119.158 120.500 -0.098 0.000 2.224 165 R HA -0.318 4.028 4.340 0.009 0.000 0.251 165 R C 2.470 178.780 176.300 0.015 0.000 1.123 165 R CA 2.788 58.846 56.100 -0.070 0.000 0.944 165 R CB -1.026 29.179 30.300 -0.159 0.000 0.910 165 R HN 0.619 nan 8.270 nan 0.000 0.440 166 F N 0.994 120.800 119.950 -0.239 0.000 2.069 166 F HA -0.286 4.257 4.527 0.027 0.000 0.298 166 F C 2.054 177.744 175.800 -0.184 0.000 1.113 166 F CA 1.092 58.969 58.000 -0.204 0.000 1.214 166 F CB -0.163 38.670 39.000 -0.278 0.000 0.978 166 F HN 0.033 nan 8.300 nan 0.000 0.474 167 L N 0.737 121.958 121.223 -0.004 0.000 2.021 167 L HA -0.311 4.035 4.340 0.009 0.000 0.215 167 L C 2.458 179.077 176.870 -0.419 0.000 1.074 167 L CA 1.873 56.424 54.840 -0.482 0.000 0.760 167 L CB -1.697 39.831 42.059 -0.885 0.000 0.889 167 L HN 0.421 nan 8.230 nan 0.000 0.433 168 Q N -1.391 118.270 119.800 -0.233 0.000 2.376 168 Q HA -0.238 4.108 4.340 0.009 0.000 0.211 168 Q C 2.042 178.095 176.000 0.089 0.000 0.986 168 Q CA 1.269 57.062 55.803 -0.017 0.000 0.886 168 Q CB -0.151 28.650 28.738 0.104 0.000 0.927 168 Q HN 0.393 nan 8.270 nan 0.000 0.457 169 F N 1.084 121.016 119.950 -0.031 0.000 2.098 169 F HA -0.030 4.497 4.527 0.000 0.000 0.294 169 F C -1.061 174.718 175.800 -0.035 0.000 1.107 169 F CA 0.413 58.384 58.000 -0.048 0.000 1.234 169 F CB -1.199 37.710 39.000 -0.151 0.000 1.002 169 F HN -0.012 nan 8.300 nan 0.000 0.472 170 P HA -0.255 nan 4.420 nan 0.000 0.205 170 P C 1.828 179.005 177.300 -0.206 0.000 1.164 170 P CA 3.372 66.350 63.100 -0.204 0.000 0.938 170 P CB -0.785 30.913 31.700 -0.003 0.000 0.777 171 T N -1.694 112.819 114.554 -0.067 0.000 2.693 171 T HA -0.259 4.097 4.350 0.009 0.000 0.263 171 T C 1.658 176.305 174.700 -0.089 0.000 1.046 171 T CA 3.034 65.115 62.100 -0.031 0.000 1.160 171 T CB -1.533 67.372 68.868 0.060 0.000 0.853 171 T HN -0.100 nan 8.240 nan 0.000 0.462 172 V N 1.824 121.662 119.914 -0.126 0.000 2.446 172 V HA 0.266 4.392 4.120 0.009 0.000 0.244 172 V C 2.126 178.087 176.094 -0.222 0.000 1.039 172 V CA 0.765 62.992 62.300 -0.122 0.000 1.045 172 V CB -1.112 30.682 31.823 -0.047 0.000 0.681 172 V HN 0.719 nan 8.190 nan 0.000 0.459 210 V N -1.312 118.605 119.914 0.006 0.000 3.013 210 V HA 0.203 4.329 4.120 0.009 0.000 0.238 210 V C 2.468 178.567 176.094 0.008 0.000 1.161 210 V CA 0.585 62.890 62.300 0.007 0.000 1.170 210 V CB -0.223 31.605 31.823 0.007 0.000 0.917 210 V HN 0.245 nan 8.190 nan 0.000 0.478 211 M N 1.611 121.216 119.600 0.008 0.000 2.192 211 M HA -0.280 4.205 4.480 0.009 0.000 0.256 211 M C 1.985 178.290 176.300 0.009 0.000 1.076 211 M CA 2.799 58.104 55.300 0.008 0.000 1.075 211 M CB -1.788 30.817 32.600 0.007 0.000 1.368 211 M HN 0.716 nan 8.290 nan 0.000 0.406 212 E N 0.982 121.187 120.200 0.009 0.000 2.394 212 E HA -0.238 4.118 4.350 0.009 0.000 0.202 212 E C 1.723 178.330 176.600 0.012 0.000 1.029 212 E CA 1.539 57.945 56.400 0.010 0.000 0.855 212 E CB -0.002 29.704 29.700 0.009 0.000 0.770 212 E HN 0.733 nan 8.360 nan 0.000 0.527 213 K N -0.636 119.772 120.400 0.012 0.000 2.214 213 K HA 0.013 4.339 4.320 0.009 0.000 0.201 213 K C 1.942 178.552 176.600 0.017 0.000 1.049 213 K CA 0.151 56.447 56.287 0.015 0.000 0.978 213 K CB -0.002 32.506 32.500 0.014 0.000 0.842 213 K HN 0.002 nan 8.250 nan 0.000 0.474 214 L N 2.411 123.643 121.223 0.016 0.000 1.997 214 L HA -0.348 3.997 4.340 0.009 0.000 0.227 214 L C 2.045 178.927 176.870 0.019 0.000 1.087 214 L CA 2.190 57.040 54.840 0.017 0.000 0.797 214 L CB -0.674 41.393 42.059 0.014 0.000 0.902 214 L HN 0.367 nan 8.230 nan 0.000 0.441 215 D N -1.088 119.321 120.400 0.015 0.000 2.088 215 D HA -0.208 4.438 4.640 0.009 0.000 0.191 215 D C 2.194 178.506 176.300 0.020 0.000 0.992 215 D CA 1.930 55.939 54.000 0.015 0.000 0.831 215 D CB -0.174 40.633 40.800 0.012 0.000 0.973 215 D HN 0.509 nan 8.370 nan 0.000 0.447 216 S N -0.581 115.131 115.700 0.020 0.000 2.512 216 S HA -0.183 4.293 4.470 0.009 0.000 0.253 216 S C 1.911 176.529 174.600 0.030 0.000 0.984 216 S CA 0.645 58.859 58.200 0.023 0.000 0.962 216 S CB -0.282 62.930 63.200 0.021 0.000 0.747 216 S HN 0.237 nan 8.310 nan 0.000 0.525 217 L N 1.349 122.590 121.223 0.030 0.000 2.115 217 L HA 0.370 4.716 4.340 0.009 0.000 0.200 217 L C 2.647 179.543 176.870 0.044 0.000 1.094 217 L CA 1.256 56.119 54.840 0.039 0.000 0.769 217 L CB -0.968 41.114 42.059 0.038 0.000 0.931 217 L HN 0.214 nan 8.230 nan 0.000 0.455 218 R N -0.137 120.384 120.500 0.035 0.000 2.153 218 R HA -0.174 4.171 4.340 0.009 0.000 0.252 218 R C 2.005 178.327 176.300 0.036 0.000 1.158 218 R CA 2.161 58.277 56.100 0.027 0.000 0.975 218 R CB -1.351 28.955 30.300 0.009 0.000 0.871 218 R HN 0.278 nan 8.270 nan 0.000 0.450 219 V N -0.028 119.908 119.914 0.036 0.000 2.255 219 V HA -0.267 3.858 4.120 0.009 0.000 0.247 219 V C 2.373 178.502 176.094 0.059 0.000 1.051 219 V CA 2.487 64.811 62.300 0.041 0.000 1.018 219 V CB -0.964 30.880 31.823 0.034 0.000 0.641 219 V HN 0.724 nan 8.190 nan 0.000 0.445 220 T N -2.038 112.555 114.554 0.065 0.000 3.055 220 T HA 0.004 4.360 4.350 0.009 0.000 0.265 220 T C 1.695 176.467 174.700 0.119 0.000 1.111 220 T CA 0.997 63.149 62.100 0.086 0.000 1.118 220 T CB -0.319 68.595 68.868 0.077 0.000 0.909 220 T HN 0.404 nan 8.240 nan 0.000 0.501 221 I N 0.718 121.352 120.570 0.108 0.000 2.406 221 I HA -0.060 4.116 4.170 0.009 0.000 0.249 221 I C 2.888 179.095 176.117 0.151 0.000 1.122 221 I CA 0.528 61.912 61.300 0.140 0.000 1.431 221 I CB -0.314 37.748 38.000 0.103 0.000 1.087 221 I HN 0.265 nan 8.210 nan 0.000 0.424 222 S N 0.628 116.389 115.700 0.103 0.000 2.359 222 S HA -0.261 4.215 4.470 0.009 0.000 0.223 222 S C 1.851 176.525 174.600 0.123 0.000 1.039 222 S CA 1.740 59.996 58.200 0.093 0.000 1.042 222 S CB -0.258 62.979 63.200 0.062 0.000 0.915 222 S HN 0.455 nan 8.310 nan 0.000 0.439 223 E N 0.086 120.358 120.200 0.121 0.000 2.110 223 E HA -0.109 4.247 4.350 0.009 0.000 0.193 223 E C 2.127 178.844 176.600 0.195 0.000 0.988 223 E CA 1.180 57.654 56.400 0.122 0.000 0.804 223 E CB -0.187 29.574 29.700 0.101 0.000 0.745 223 E HN 0.273 nan 8.360 nan 0.000 0.458 224 V N 1.734 121.820 119.914 0.287 0.000 2.237 224 V HA -0.309 3.816 4.120 0.009 0.000 0.245 224 V C 2.225 178.638 176.094 0.532 0.000 1.046 224 V CA 2.215 64.802 62.300 0.478 0.000 1.007 224 V CB -0.728 31.433 31.823 0.564 0.000 0.638 224 V HN 0.338 nan 8.190 nan 0.000 0.445 225 N N 0.542 119.496 118.700 0.422 0.000 2.205 225 N HA -0.179 4.567 4.740 0.009 0.000 0.186 225 N C 1.669 177.351 175.510 0.286 0.000 1.015 225 N CA 1.574 54.836 53.050 0.355 0.000 0.862 225 N CB -0.277 38.339 38.487 0.215 0.000 0.986 225 N HN 0.429 nan 8.380 nan 0.000 0.429 226 A N 0.225 123.169 122.820 0.206 0.000 1.883 226 A HA -0.199 4.127 4.320 0.009 0.000 0.217 226 A C 2.208 179.862 177.584 0.117 0.000 1.186 226 A CA 1.410 53.525 52.037 0.130 0.000 0.624 226 A CB -0.745 18.304 19.000 0.082 0.000 0.822 226 A HN 0.491 nan 8.150 nan 0.000 0.444 227 Q N -1.970 117.889 119.800 0.098 0.000 2.172 227 Q HA -0.076 4.270 4.340 0.009 0.000 0.200 227 Q C 1.732 177.743 176.000 0.018 0.000 0.964 227 Q CA 0.994 56.751 55.803 -0.077 0.000 0.855 227 Q CB -0.138 28.369 28.738 -0.385 0.000 0.918 227 Q HN 0.728 nan 8.270 nan 0.000 0.444 228 F N 0.988 121.048 119.950 0.184 0.000 2.293 228 F HA -0.130 4.399 4.527 0.004 0.000 0.300 228 F C 1.913 177.806 175.800 0.156 0.000 1.086 228 F CA 1.179 59.326 58.000 0.245 0.000 1.375 228 F CB 0.253 39.360 39.000 0.179 0.000 1.045 228 F HN -0.068 nan 8.300 nan 0.000 0.516 229 K N -0.914 119.656 120.400 0.283 0.000 2.404 229 K HA -0.014 4.312 4.320 0.009 0.000 0.194 229 K C -0.045 176.626 176.600 0.119 0.000 1.023 229 K CA 0.094 56.493 56.287 0.186 0.000 1.094 229 K CB 0.066 32.656 32.500 0.150 0.000 0.841 229 K HN -0.032 nan 8.250 nan 0.000 0.523 230 D N 2.235 122.688 120.400 0.089 0.000 2.359 230 D HA -0.021 4.625 4.640 0.009 0.000 0.230 230 D C 0.727 177.057 176.300 0.050 0.000 1.118 230 D CA -0.175 53.849 54.000 0.041 0.000 0.844 230 D CB 1.047 41.840 40.800 -0.012 0.000 1.059 230 D HN 0.244 nan 8.370 nan 0.000 0.493 231 E N 3.151 123.386 120.200 0.059 0.000 2.478 231 E HA -0.100 4.256 4.350 0.009 0.000 0.198 231 E C 0.740 177.374 176.600 0.057 0.000 1.046 231 E CA 0.349 56.796 56.400 0.079 0.000 0.870 231 E CB 0.110 29.855 29.700 0.074 0.000 0.818 231 E HN 0.390 nan 8.360 nan 0.000 0.527 232 R N 0.298 120.811 120.500 0.021 0.000 2.240 232 R HA 0.160 4.505 4.340 0.009 0.000 0.203 232 R C 1.994 178.288 176.300 -0.009 0.000 1.011 232 R CA 0.506 56.611 56.100 0.008 0.000 1.007 232 R CB 0.055 30.349 30.300 -0.011 0.000 0.911 232 R HN 0.230 nan 8.270 nan 0.000 0.468 233 L N -0.442 120.762 121.223 -0.032 0.000 2.537 233 L HA 0.185 4.530 4.340 0.009 0.000 0.224 233 L C 0.108 176.941 176.870 -0.062 0.000 1.065 233 L CA 0.523 55.296 54.840 -0.111 0.000 0.860 233 L CB 0.673 42.590 42.059 -0.238 0.000 1.086 233 L HN -0.008 nan 8.230 nan 0.000 0.482 234 T N 0.123 114.708 114.554 0.052 0.000 2.886 234 T HA 0.568 4.924 4.350 0.009 0.000 0.292 234 T C -0.464 174.401 174.700 0.275 0.000 1.012 234 T CA -0.413 61.807 62.100 0.200 0.000 0.982 234 T CB 2.404 71.429 68.868 0.263 0.000 1.018 234 T HN -0.034 nan 8.240 nan 0.000 0.451 235 T N 1.030 115.769 114.554 0.309 0.000 2.864 235 T HA 0.722 5.078 4.350 0.009 0.000 0.299 235 T C -1.143 173.822 174.700 0.442 0.000 1.166 235 T CA -0.775 61.535 62.100 0.350 0.000 1.007 235 T CB 1.273 70.251 68.868 0.183 0.000 1.219 235 T HN 0.411 nan 8.240 nan 0.000 0.506 236 F N 0.491 120.547 119.950 0.178 0.000 2.480 236 F HA 0.636 5.167 4.527 0.007 0.000 0.329 236 F C -0.184 175.670 175.800 0.089 0.000 1.091 236 F CA -1.036 57.073 58.000 0.181 0.000 0.972 236 F CB 1.863 40.959 39.000 0.160 0.000 1.150 236 F HN 0.210 nan 8.300 nan 0.000 0.467 237 V N 2.606 122.635 119.914 0.191 0.000 2.398 237 V HA 0.246 4.372 4.120 0.009 0.000 0.286 237 V C -0.605 175.570 176.094 0.136 0.000 1.026 237 V CA -0.840 61.531 62.300 0.117 0.000 0.868 237 V CB 1.253 33.108 31.823 0.054 0.000 0.982 237 V HN 0.795 nan 8.190 nan 0.000 0.443 238 C N 5.533 124.889 119.300 0.093 0.000 2.307 238 C HA 0.636 5.101 4.460 0.009 0.000 0.340 238 C C 0.363 175.361 174.990 0.014 0.000 1.275 238 C CA -0.815 58.230 59.018 0.045 0.000 1.811 238 C CB 0.418 28.132 27.740 -0.043 0.000 2.372 238 C HN 0.638 nan 8.230 nan 0.000 0.531 239 V N 3.385 123.313 119.914 0.024 0.000 2.472 239 V HA 0.730 4.856 4.120 0.009 0.000 0.290 239 V C 0.324 176.417 176.094 -0.003 0.000 1.037 239 V CA -0.231 62.080 62.300 0.018 0.000 0.908 239 V CB 1.095 32.939 31.823 0.035 0.000 0.985 239 V HN 1.165 nan 8.190 nan 0.000 0.454 240 C N 4.332 123.628 119.300 -0.007 0.000 3.321 240 C HA 0.844 5.310 4.460 0.009 0.000 0.329 240 C C -0.603 174.380 174.990 -0.012 0.000 1.394 240 C CA -1.008 57.996 59.018 -0.024 0.000 1.291 240 C CB 0.968 28.677 27.740 -0.052 0.000 1.606 240 C HN 1.023 nan 8.230 nan 0.000 0.463 241 I N -1.774 118.782 120.570 -0.024 0.000 3.133 241 I HA 0.795 4.971 4.170 0.009 0.000 0.311 241 I C -2.552 173.544 176.117 -0.035 0.000 1.072 241 I CA -2.462 58.830 61.300 -0.012 0.000 1.015 241 I CB 2.099 40.096 38.000 -0.005 0.000 1.233 241 I HN 0.438 nan 8.210 nan 0.000 0.473 242 P HA 0.261 nan 4.420 nan 0.000 0.208 242 P C -1.338 175.965 177.300 0.005 0.000 1.837 242 P CA 0.163 63.283 63.100 0.034 0.000 0.953 242 P CB -0.529 31.270 31.700 0.164 0.000 1.870 243 E N -0.964 119.132 120.200 -0.172 0.000 2.339 243 E HA 0.340 4.696 4.350 0.009 0.000 0.262 243 E C 0.211 176.602 176.600 -0.348 0.000 0.934 243 E CA -0.913 55.390 56.400 -0.162 0.000 0.802 243 E CB 0.183 29.898 29.700 0.026 0.000 1.275 243 E HN -0.110 nan 8.360 nan 0.000 0.427 244 F N 1.090 120.870 119.950 -0.284 0.000 2.026 244 F HA -0.094 4.439 4.527 0.010 0.000 0.296 244 F C 1.445 177.197 175.800 -0.080 0.000 1.133 244 F CA 1.743 59.628 58.000 -0.191 0.000 1.188 244 F CB -0.414 38.606 39.000 0.034 0.000 0.968 244 F HN 0.500 nan 8.300 nan 0.000 0.476 245 L N -0.542 120.509 121.223 -0.288 0.000 2.127 245 L HA -0.233 4.112 4.340 0.009 0.000 0.211 245 L C 2.749 179.460 176.870 -0.265 0.000 1.089 245 L CA 1.516 56.122 54.840 -0.390 0.000 0.757 245 L CB -0.874 41.079 42.059 -0.177 0.000 0.899 245 L HN 0.334 nan 8.230 nan 0.000 0.434 246 S N 0.125 115.708 115.700 -0.194 0.000 2.357 246 S HA -0.084 4.391 4.470 0.009 0.000 0.221 246 S C 1.978 176.492 174.600 -0.144 0.000 1.031 246 S CA 0.753 58.871 58.200 -0.138 0.000 0.982 246 S CB -0.118 63.018 63.200 -0.106 0.000 0.853 246 S HN 0.329 nan 8.310 nan 0.000 0.458 247 L N -0.235 120.870 121.223 -0.196 0.000 2.131 247 L HA -0.098 4.247 4.340 0.009 0.000 0.210 247 L C 2.403 179.200 176.870 -0.121 0.000 1.092 247 L CA 1.760 56.506 54.840 -0.156 0.000 0.759 247 L CB -0.793 41.153 42.059 -0.188 0.000 0.903 247 L HN 0.451 nan 8.230 nan 0.000 0.435 248 Y N 0.630 120.724 120.300 -0.344 0.000 2.263 248 Y HA -0.212 4.343 4.550 0.009 0.000 0.292 248 Y C 2.796 178.568 175.900 -0.213 0.000 1.130 248 Y CA 1.369 59.273 58.100 -0.327 0.000 1.179 248 Y CB 0.232 38.330 38.460 -0.603 0.000 0.998 248 Y HN 0.164 nan 8.280 nan 0.000 0.532 249 E N -0.801 119.431 120.200 0.054 0.000 2.072 249 E HA -0.162 4.194 4.350 0.009 0.000 0.190 249 E C 1.887 178.477 176.600 -0.017 0.000 0.982 249 E CA 1.546 57.958 56.400 0.019 0.000 0.803 249 E CB 0.022 29.701 29.700 -0.036 0.000 0.755 249 E HN 0.404 nan 8.360 nan 0.000 0.453 250 T N 1.295 115.814 114.554 -0.058 0.000 2.720 250 T HA -0.173 4.183 4.350 0.009 0.000 0.268 250 T C 1.533 176.158 174.700 -0.125 0.000 1.037 250 T CA 1.391 63.428 62.100 -0.106 0.000 1.144 250 T CB -0.181 68.603 68.868 -0.139 0.000 0.864 250 T HN 0.281 nan 8.240 nan 0.000 0.444 251 E N 0.741 120.891 120.200 -0.083 0.000 2.058 251 E HA -0.187 4.168 4.350 0.009 0.000 0.194 251 E C 2.459 179.033 176.600 -0.043 0.000 0.997 251 E CA 1.030 57.396 56.400 -0.055 0.000 0.801 251 E CB -0.208 29.430 29.700 -0.103 0.000 0.746 251 E HN 0.443 nan 8.360 nan 0.000 0.450 252 R N 0.777 121.270 120.500 -0.012 0.000 2.096 252 R HA -0.118 4.228 4.340 0.009 0.000 0.235 252 R C 2.284 178.571 176.300 -0.021 0.000 1.127 252 R CA 1.315 57.420 56.100 0.009 0.000 0.968 252 R CB -0.176 30.159 30.300 0.058 0.000 0.861 252 R HN 0.162 nan 8.270 nan 0.000 0.440 253 M N 0.537 120.114 119.600 -0.038 0.000 2.077 253 M HA -0.112 4.374 4.480 0.009 0.000 0.261 253 M C 2.206 178.460 176.300 -0.077 0.000 1.070 253 M CA 1.660 56.927 55.300 -0.055 0.000 1.125 253 M CB -0.094 32.480 32.600 -0.045 0.000 1.339 253 M HN 0.223 nan 8.290 nan 0.000 0.409 254 I N 0.194 120.711 120.570 -0.089 0.000 2.185 254 I HA -0.372 3.804 4.170 0.009 0.000 0.246 254 I C 2.463 178.573 176.117 -0.012 0.000 1.088 254 I CA 1.685 62.948 61.300 -0.062 0.000 1.347 254 I CB -0.539 37.364 38.000 -0.162 0.000 1.041 254 I HN 0.445 nan 8.210 nan 0.000 0.415 255 Q N 0.916 120.704 119.800 -0.019 0.000 2.119 255 Q HA -0.197 4.148 4.340 0.009 0.000 0.201 255 Q C 2.008 177.969 176.000 -0.065 0.000 0.972 255 Q CA 1.499 57.290 55.803 -0.021 0.000 0.847 255 Q CB -0.021 28.706 28.738 -0.019 0.000 0.903 255 Q HN 0.364 nan 8.270 nan 0.000 0.433 256 E N 0.246 120.403 120.200 -0.071 0.000 2.028 256 E HA -0.131 4.224 4.350 0.009 0.000 0.191 256 E C 2.113 178.663 176.600 -0.083 0.000 0.988 256 E CA 1.180 57.524 56.400 -0.094 0.000 0.799 256 E CB -0.392 29.298 29.700 -0.017 0.000 0.755 256 E HN 0.426 nan 8.360 nan 0.000 0.447 257 L N 0.684 121.854 121.223 -0.088 0.000 2.079 257 L HA -0.208 4.138 4.340 0.009 0.000 0.210 257 L C 2.552 179.398 176.870 -0.040 0.000 1.081 257 L CA 1.173 55.946 54.840 -0.112 0.000 0.752 257 L CB -0.579 41.339 42.059 -0.235 0.000 0.896 257 L HN 0.071 nan 8.230 nan 0.000 0.433 258 A N 0.401 123.201 122.820 -0.035 0.000 1.877 258 A HA -0.221 4.105 4.320 0.009 0.000 0.216 258 A C 2.043 179.589 177.584 -0.063 0.000 1.186 258 A CA 2.019 54.046 52.037 -0.018 0.000 0.620 258 A CB -0.592 18.408 19.000 0.001 0.000 0.822 258 A HN 0.427 nan 8.150 nan 0.000 0.443 259 N N -0.969 117.639 118.700 -0.152 0.000 2.149 259 N HA -0.149 4.597 4.740 0.009 0.000 0.188 259 N C 1.151 176.485 175.510 -0.292 0.000 1.019 259 N CA 1.478 54.370 53.050 -0.263 0.000 0.857 259 N CB -0.581 37.648 38.487 -0.432 0.000 0.997 259 N HN 0.609 nan 8.380 nan 0.000 0.426 260 Y N -0.007 120.257 120.300 -0.060 0.000 2.529 260 Y HA 0.224 4.782 4.550 0.014 0.000 0.290 260 Y C 1.647 177.528 175.900 -0.032 0.000 1.177 260 Y CA 0.110 58.172 58.100 -0.062 0.000 1.305 260 Y CB -0.400 37.988 38.460 -0.119 0.000 1.047 260 Y HN 0.106 nan 8.280 nan 0.000 0.522 261 G N 1.073 109.921 108.800 0.080 0.000 2.221 261 G HA2 -0.308 3.658 3.960 0.009 0.000 0.265 261 G HA3 -0.308 3.658 3.960 0.009 0.000 0.265 261 G C -0.008 174.954 174.900 0.102 0.000 1.041 261 G CA 0.197 45.343 45.100 0.076 0.000 0.807 261 G HN 0.346 nan 8.290 nan 0.000 0.502 262 I N 0.255 120.880 120.570 0.091 0.000 2.385 262 I HA 0.299 4.475 4.170 0.009 0.000 0.294 262 I C 0.458 176.632 176.117 0.096 0.000 0.988 262 I CA -0.772 60.595 61.300 0.111 0.000 1.265 262 I CB 1.323 39.352 38.000 0.048 0.000 1.388 262 I HN 0.183 nan 8.210 nan 0.000 0.480 263 D N 3.946 124.447 120.400 0.168 0.000 2.350 263 D HA 0.272 4.917 4.640 0.009 0.000 0.249 263 D C -0.534 175.889 176.300 0.204 0.000 1.119 263 D CA 0.432 54.531 54.000 0.165 0.000 0.886 263 D CB 0.940 41.851 40.800 0.186 0.000 1.195 263 D HN 0.506 nan 8.370 nan 0.000 0.437 264 T N 1.829 116.483 114.554 0.166 0.000 3.041 264 T HA 0.425 4.781 4.350 0.009 0.000 0.321 264 T C -0.980 173.786 174.700 0.110 0.000 1.184 264 T CA -0.605 61.619 62.100 0.207 0.000 1.050 264 T CB 0.558 69.590 68.868 0.272 0.000 1.159 264 T HN 0.705 nan 8.240 nan 0.000 0.469 265 H N 0.468 119.576 119.070 0.064 0.000 3.359 265 H HA 0.512 5.074 4.556 0.009 0.000 0.258 265 H C -1.006 174.434 175.328 0.185 0.000 1.164 265 H CA -0.520 55.368 56.048 -0.268 0.000 1.008 265 H CB -0.705 28.883 29.762 -0.290 0.000 2.548 265 H HN 0.502 nan 8.280 nan 0.000 0.733 266 C N 1.662 121.096 119.300 0.223 0.000 2.481 266 C HA 0.620 5.085 4.460 0.009 0.000 0.324 266 C C -0.192 174.902 174.990 0.173 0.000 1.170 266 C CA -0.763 58.366 59.018 0.186 0.000 1.361 266 C CB 0.473 28.203 27.740 -0.018 0.000 1.977 266 C HN 0.577 nan 8.230 nan 0.000 0.459 267 I N 2.873 123.513 120.570 0.118 0.000 2.404 267 I HA 0.453 4.628 4.170 0.009 0.000 0.293 267 I C -0.478 175.658 176.117 0.032 0.000 0.992 267 I CA -0.510 60.786 61.300 -0.007 0.000 1.149 267 I CB 1.632 39.557 38.000 -0.125 0.000 1.315 267 I HN 0.270 nan 8.210 nan 0.000 0.446 268 V N 7.296 127.224 119.914 0.023 0.000 2.328 268 V HA 0.240 4.365 4.120 0.009 0.000 0.278 268 V C 0.009 176.123 176.094 0.034 0.000 1.021 268 V CA -0.605 61.717 62.300 0.036 0.000 0.838 268 V CB 1.610 33.456 31.823 0.038 0.000 0.999 268 V HN 0.387 nan 8.190 nan 0.000 0.447 269 V N 5.377 125.318 119.914 0.046 0.000 2.348 269 V HA 0.355 4.481 4.120 0.009 0.000 0.270 269 V C 0.255 176.383 176.094 0.057 0.000 1.037 269 V CA -0.436 61.889 62.300 0.043 0.000 0.872 269 V CB 1.127 32.979 31.823 0.049 0.000 1.002 269 V HN 0.876 nan 8.190 nan 0.000 0.464 270 N N 2.878 121.612 118.700 0.057 0.000 2.485 270 N HA 0.323 5.069 4.740 0.009 0.000 0.280 270 N C 0.156 175.704 175.510 0.063 0.000 1.205 270 N CA -0.404 52.699 53.050 0.088 0.000 0.959 270 N CB 1.000 39.549 38.487 0.103 0.000 1.206 270 N HN 0.636 nan 8.380 nan 0.000 0.545 271 Q N -0.588 119.262 119.800 0.084 0.000 2.475 271 Q HA -0.200 4.145 4.340 0.009 0.000 0.280 271 Q C -0.779 175.223 176.000 0.003 0.000 1.234 271 Q CA 0.357 56.187 55.803 0.045 0.000 0.873 271 Q CB -1.840 26.912 28.738 0.023 0.000 1.256 271 Q HN 0.470 nan 8.270 nan 0.000 0.475 272 L N 1.096 122.303 121.223 -0.027 0.000 2.360 272 L HA 0.184 4.530 4.340 0.009 0.000 0.276 272 L C 0.582 177.305 176.870 -0.244 0.000 1.121 272 L CA -0.335 54.383 54.840 -0.203 0.000 0.845 272 L CB 0.361 42.180 42.059 -0.400 0.000 1.143 272 L HN 0.238 nan 8.230 nan 0.000 0.452 273 L N 5.258 126.359 121.223 -0.203 0.000 2.325 273 L HA 0.289 4.635 4.340 0.009 0.000 0.284 273 L C -0.819 175.951 176.870 -0.167 0.000 1.089 273 L CA 0.203 54.992 54.840 -0.085 0.000 0.836 273 L CB 0.178 42.218 42.059 -0.030 0.000 1.184 273 L HN 0.414 nan 8.230 nan 0.000 0.444 274 F N 6.241 126.239 119.950 0.081 0.000 2.313 274 F HA 0.388 4.920 4.527 0.009 0.000 0.369 274 F C -1.488 174.368 175.800 0.093 0.000 1.109 274 F CA -2.082 55.986 58.000 0.113 0.000 1.132 274 F CB 0.490 39.612 39.000 0.203 0.000 1.291 274 F HN 0.451 nan 8.300 nan 0.000 0.496 275 P HA 0.017 nan 4.420 nan 0.000 0.268 275 P C -0.492 176.904 177.300 0.159 0.000 1.208 275 P CA -0.334 62.853 63.100 0.145 0.000 0.777 275 P CB 0.669 32.426 31.700 0.095 0.000 0.875 276 K N 3.099 123.570 120.400 0.120 0.000 2.350 276 K HA 0.184 4.510 4.320 0.009 0.000 0.279 276 K C -1.988 174.656 176.600 0.073 0.000 1.027 276 K CA -1.427 54.919 56.287 0.098 0.000 0.969 276 K CB -0.089 32.458 32.500 0.078 0.000 0.954 276 K HN 0.427 nan 8.250 nan 0.000 0.474 277 P HA -0.036 nan 4.420 nan 0.000 0.271 277 P C 0.562 177.883 177.300 0.036 0.000 1.220 277 P CA 0.488 63.616 63.100 0.047 0.000 0.768 277 P CB 0.897 32.617 31.700 0.033 0.000 0.848 278 G N 2.639 111.458 108.800 0.032 0.000 2.253 278 G HA2 -0.241 3.725 3.960 0.009 0.000 0.251 278 G HA3 -0.241 3.725 3.960 0.009 0.000 0.251 278 G C 0.266 175.182 174.900 0.027 0.000 0.998 278 G CA 0.073 45.189 45.100 0.026 0.000 0.621 278 G HN 0.608 nan 8.290 nan 0.000 0.524 279 S N 2.261 117.982 115.700 0.034 0.000 2.448 279 S HA 0.477 4.953 4.470 0.009 0.000 0.279 279 S C -0.193 174.427 174.600 0.032 0.000 1.195 279 S CA 0.271 58.491 58.200 0.034 0.000 1.051 279 S CB 1.112 64.337 63.200 0.042 0.000 0.948 279 S HN 0.658 nan 8.310 nan 0.000 0.493 280 D N 1.083 121.498 120.400 0.026 0.000 2.280 280 D HA 0.406 5.052 4.640 0.009 0.000 0.236 280 D C -0.735 175.578 176.300 0.022 0.000 1.082 280 D CA -0.614 53.399 54.000 0.023 0.000 0.834 280 D CB 0.876 41.687 40.800 0.018 0.000 1.100 280 D HN 0.302 nan 8.370 nan 0.000 0.486 281 C N 4.040 123.353 119.300 0.022 0.000 2.481 281 C HA 0.252 4.717 4.460 0.009 0.000 0.324 281 C C 1.369 176.369 174.990 0.017 0.000 1.170 281 C CA -0.444 58.586 59.018 0.020 0.000 1.361 281 C CB 0.758 28.513 27.740 0.025 0.000 1.977 281 C HN 0.753 nan 8.230 nan 0.000 0.459 282 E N 2.107 122.315 120.200 0.013 0.000 2.037 282 E HA -0.292 4.063 4.350 0.009 0.000 0.214 282 E C 1.614 178.221 176.600 0.010 0.000 1.041 282 E CA 1.863 58.269 56.400 0.010 0.000 0.872 282 E CB -0.249 29.456 29.700 0.008 0.000 0.785 282 E HN 0.802 nan 8.360 nan 0.000 0.476 283 Q N 0.171 119.978 119.800 0.012 0.000 1.948 283 Q HA -0.165 4.181 4.340 0.009 0.000 0.205 283 Q C 2.606 178.614 176.000 0.014 0.000 0.992 283 Q CA 1.696 57.506 55.803 0.012 0.000 0.849 283 Q CB -0.499 28.247 28.738 0.013 0.000 0.918 283 Q HN 0.335 nan 8.270 nan 0.000 0.421 284 C N 0.351 119.662 119.300 0.019 0.000 2.353 284 C HA -0.252 4.214 4.460 0.009 0.000 0.272 284 C C 2.919 177.922 174.990 0.022 0.000 1.165 284 C CA 1.650 60.683 59.018 0.025 0.000 1.786 284 C CB -1.161 26.600 27.740 0.034 0.000 2.071 284 C HN 0.637 nan 8.230 nan 0.000 0.451 285 T N 0.503 115.069 114.554 0.020 0.000 2.614 285 T HA -0.153 4.203 4.350 0.009 0.000 0.263 285 T C 2.064 176.768 174.700 0.006 0.000 1.055 285 T CA 1.867 63.977 62.100 0.016 0.000 1.162 285 T CB -0.648 68.228 68.868 0.015 0.000 0.863 285 T HN 0.664 nan 8.240 nan 0.000 0.414 286 A N 1.327 124.149 122.820 0.003 0.000 1.986 286 A HA -0.189 4.136 4.320 0.009 0.000 0.220 286 A C 2.313 179.892 177.584 -0.008 0.000 1.171 286 A CA 1.814 53.848 52.037 -0.005 0.000 0.640 286 A CB -0.574 18.424 19.000 -0.003 0.000 0.811 286 A HN 0.373 nan 8.150 nan 0.000 0.451 287 R N -1.386 119.114 120.500 -0.001 0.000 2.093 287 R HA -0.006 4.339 4.340 0.009 0.000 0.224 287 R C 2.425 178.718 176.300 -0.013 0.000 1.101 287 R CA 0.725 56.824 56.100 -0.001 0.000 0.979 287 R CB -0.205 30.098 30.300 0.006 0.000 0.877 287 R HN 0.380 nan 8.270 nan 0.000 0.441 288 R N 0.680 121.171 120.500 -0.016 0.000 2.148 288 R HA -0.079 4.266 4.340 0.009 0.000 0.227 288 R C 1.999 178.279 176.300 -0.034 0.000 1.103 288 R CA 1.028 57.108 56.100 -0.033 0.000 0.983 288 R CB -0.140 30.150 30.300 -0.016 0.000 0.874 288 R HN 0.178 nan 8.270 nan 0.000 0.451 289 R N 0.380 120.863 120.500 -0.028 0.000 2.070 289 R HA -0.172 4.173 4.340 0.009 0.000 0.233 289 R C 2.479 178.738 176.300 -0.069 0.000 1.137 289 R CA 2.242 58.318 56.100 -0.039 0.000 0.945 289 R CB -0.245 30.036 30.300 -0.032 0.000 0.845 289 R HN 0.210 nan 8.270 nan 0.000 0.430 290 M N 0.153 119.710 119.600 -0.071 0.000 2.099 290 M HA -0.124 4.362 4.480 0.009 0.000 0.262 290 M C 1.800 178.008 176.300 -0.154 0.000 1.067 290 M CA 1.645 56.868 55.300 -0.127 0.000 1.124 290 M CB -0.438 32.118 32.600 -0.073 0.000 1.353 290 M HN -0.015 nan 8.290 nan 0.000 0.410 291 Q N 0.708 120.490 119.800 -0.030 0.000 2.152 291 Q HA -0.177 4.169 4.340 0.009 0.000 0.206 291 Q C 2.236 178.240 176.000 0.007 0.000 0.985 291 Q CA 1.588 57.420 55.803 0.047 0.000 0.863 291 Q CB -0.600 28.146 28.738 0.014 0.000 0.904 291 Q HN 0.606 nan 8.270 nan 0.000 0.422 292 K N 1.550 121.923 120.400 -0.045 0.000 2.097 292 K HA -0.142 4.184 4.320 0.009 0.000 0.205 292 K C 2.047 178.623 176.600 -0.039 0.000 1.050 292 K CA 0.870 57.139 56.287 -0.031 0.000 0.938 292 K CB -0.064 32.418 32.500 -0.030 0.000 0.718 292 K HN 0.091 nan 8.250 nan 0.000 0.442 293 K N -0.061 120.269 120.400 -0.115 0.000 2.209 293 K HA -0.182 4.144 4.320 0.009 0.000 0.204 293 K C 1.554 178.066 176.600 -0.145 0.000 1.048 293 K CA 1.209 57.398 56.287 -0.164 0.000 0.940 293 K CB -0.098 32.242 32.500 -0.266 0.000 0.729 293 K HN 0.039 nan 8.250 nan 0.000 0.451 294 Y N 1.371 121.684 120.300 0.022 0.000 2.138 294 Y HA -0.065 4.491 4.550 0.010 0.000 0.286 294 Y C 2.448 178.365 175.900 0.029 0.000 1.115 294 Y CA 0.583 58.705 58.100 0.035 0.000 1.105 294 Y CB -0.848 37.639 38.460 0.046 0.000 1.004 294 Y HN -0.106 nan 8.280 nan 0.000 0.494 295 L N 0.051 121.389 121.223 0.191 0.000 1.997 295 L HA -0.408 3.938 4.340 0.009 0.000 0.227 295 L C 2.128 179.053 176.870 0.091 0.000 1.087 295 L CA 2.009 56.918 54.840 0.114 0.000 0.797 295 L CB -0.616 41.485 42.059 0.070 0.000 0.902 295 L HN 0.242 nan 8.230 nan 0.000 0.441 296 D N -0.708 119.730 120.400 0.064 0.000 2.192 296 D HA -0.275 4.371 4.640 0.009 0.000 0.189 296 D C 2.243 178.569 176.300 0.044 0.000 1.007 296 D CA 1.647 55.673 54.000 0.044 0.000 0.859 296 D CB -0.289 40.524 40.800 0.021 0.000 0.936 296 D HN 0.497 nan 8.370 nan 0.000 0.447 297 Q N -0.216 119.620 119.800 0.060 0.000 2.050 297 Q HA -0.087 4.258 4.340 0.009 0.000 0.202 297 Q C 2.612 178.627 176.000 0.024 0.000 0.980 297 Q CA 0.753 56.582 55.803 0.045 0.000 0.840 297 Q CB -0.074 28.721 28.738 0.095 0.000 0.898 297 Q HN 0.406 nan 8.270 nan 0.000 0.424 298 I N 1.489 122.110 120.570 0.085 0.000 2.151 298 I HA -0.291 3.884 4.170 0.009 0.000 0.243 298 I C 2.164 178.340 176.117 0.098 0.000 1.080 298 I CA 1.499 62.871 61.300 0.120 0.000 1.339 298 I CB -0.721 37.369 38.000 0.150 0.000 1.039 298 I HN 0.315 nan 8.210 nan 0.000 0.409 299 E N 0.521 120.770 120.200 0.082 0.000 2.152 299 E HA -0.185 4.170 4.350 0.009 0.000 0.192 299 E C 1.877 178.498 176.600 0.035 0.000 0.983 299 E CA 0.530 56.980 56.400 0.085 0.000 0.818 299 E CB -0.293 29.457 29.700 0.083 0.000 0.758 299 E HN 0.476 nan 8.360 nan 0.000 0.467 300 E N 0.831 121.028 120.200 -0.005 0.000 2.338 300 E HA -0.080 4.276 4.350 0.009 0.000 0.197 300 E C 1.839 178.382 176.600 -0.095 0.000 1.007 300 E CA 0.466 56.846 56.400 -0.032 0.000 0.849 300 E CB 0.170 29.850 29.700 -0.032 0.000 0.774 300 E HN 0.295 nan 8.360 nan 0.000 0.506 301 L N -1.299 119.801 121.223 -0.205 0.000 2.470 301 L HA -0.001 4.344 4.340 0.009 0.000 0.219 301 L C 0.978 177.549 176.870 -0.498 0.000 1.071 301 L CA 0.318 54.878 54.840 -0.467 0.000 0.850 301 L CB 0.318 41.874 42.059 -0.838 0.000 1.040 301 L HN 0.074 nan 8.230 nan 0.000 0.475 302 Y N -2.732 117.614 120.300 0.076 0.000 2.499 302 Y HA 0.103 4.659 4.550 0.010 0.000 0.253 302 Y C 1.558 177.610 175.900 0.254 0.000 1.105 302 Y CA -0.955 57.257 58.100 0.186 0.000 1.240 302 Y CB -0.136 38.283 38.460 -0.068 0.000 1.289 302 Y HN -0.028 nan 8.280 nan 0.000 0.534 303 D N 1.447 121.994 120.400 0.245 0.000 2.558 303 D HA -0.264 4.381 4.640 0.009 0.000 0.190 303 D C 1.396 177.805 176.300 0.182 0.000 1.047 303 D CA 2.291 56.400 54.000 0.181 0.000 0.880 303 D CB 0.200 41.062 40.800 0.103 0.000 0.926 303 D HN 0.524 nan 8.370 nan 0.000 0.465 304 E N -0.953 119.348 120.200 0.168 0.000 2.415 304 E HA -0.008 4.347 4.350 0.009 0.000 0.197 304 E C 0.994 177.658 176.600 0.106 0.000 1.007 304 E CA 0.367 56.836 56.400 0.115 0.000 0.890 304 E CB 0.265 30.012 29.700 0.077 0.000 0.891 304 E HN 0.559 nan 8.360 nan 0.000 0.496 305 E N 0.046 120.351 120.200 0.173 0.000 2.758 305 E HA 0.144 4.500 4.350 0.009 0.000 0.215 305 E C -0.490 175.975 176.600 -0.226 0.000 0.985 305 E CA -0.271 56.122 56.400 -0.010 0.000 1.102 305 E CB 0.181 29.836 29.700 -0.076 0.000 1.042 305 E HN -0.023 nan 8.360 nan 0.000 0.480 306 F N 1.146 121.194 119.950 0.163 0.000 2.578 306 F HA 0.375 4.907 4.527 0.008 0.000 0.311 306 F C -0.044 175.849 175.800 0.154 0.000 1.094 306 F CA -1.301 56.800 58.000 0.168 0.000 0.923 306 F CB 1.487 40.562 39.000 0.125 0.000 1.230 306 F HN -0.209 nan 8.300 nan 0.000 0.450 307 N N 1.843 120.747 118.700 0.339 0.000 2.431 307 N HA 0.229 4.975 4.740 0.009 0.000 0.265 307 N C -0.756 174.889 175.510 0.225 0.000 1.184 307 N CA -0.093 53.102 53.050 0.242 0.000 0.943 307 N CB 1.274 39.888 38.487 0.211 0.000 1.080 307 N HN 0.249 nan 8.380 nan 0.000 0.477 308 V N 3.584 123.610 119.914 0.186 0.000 2.259 308 V HA 0.165 4.290 4.120 0.009 0.000 0.267 308 V C 0.481 176.646 176.094 0.119 0.000 1.051 308 V CA -0.714 61.674 62.300 0.148 0.000 0.830 308 V CB 0.535 32.451 31.823 0.155 0.000 1.080 308 V HN 0.316 nan 8.190 nan 0.000 0.467 309 V N 4.472 124.445 119.914 0.099 0.000 3.051 309 V HA 0.329 4.454 4.120 0.009 0.000 0.306 309 V C 0.248 176.399 176.094 0.095 0.000 1.083 309 V CA -0.553 61.798 62.300 0.085 0.000 1.104 309 V CB 1.183 33.038 31.823 0.053 0.000 1.027 309 V HN 0.802 nan 8.190 nan 0.000 0.483 310 K N 2.969 123.440 120.400 0.119 0.000 2.675 310 K HA 0.462 4.787 4.320 0.009 0.000 0.224 310 K C -1.065 175.645 176.600 0.184 0.000 1.003 310 K CA -0.344 56.044 56.287 0.168 0.000 1.034 310 K CB 1.079 33.729 32.500 0.250 0.000 1.218 310 K HN 0.469 nan 8.250 nan 0.000 0.507 311 M N 3.876 123.536 119.600 0.099 0.000 2.216 311 M HA 0.323 4.808 4.480 0.009 0.000 0.356 311 M C -2.243 174.150 176.300 0.155 0.000 1.205 311 M CA -2.897 52.424 55.300 0.035 0.000 1.122 311 M CB 0.051 32.649 32.600 -0.003 0.000 1.571 311 M HN 0.265 nan 8.290 nan 0.000 0.464 312 P HA 0.232 nan 4.420 nan 0.000 0.281 312 P C -0.707 176.675 177.300 0.136 0.000 1.249 312 P CA -0.721 62.494 63.100 0.191 0.000 0.810 312 P CB 0.996 32.475 31.700 -0.368 0.000 1.008 313 L N 3.311 124.603 121.223 0.115 0.000 2.418 313 L HA 0.168 4.513 4.340 0.009 0.000 0.274 313 L C -0.562 176.333 176.870 0.041 0.000 1.135 313 L CA 0.086 54.963 54.840 0.062 0.000 0.870 313 L CB -0.725 41.358 42.059 0.039 0.000 1.154 313 L HN 0.150 nan 8.230 nan 0.000 0.462 314 L N 5.186 126.409 121.223 0.000 0.000 2.375 314 L HA 0.330 4.675 4.340 0.009 0.000 0.268 314 L C 1.274 178.132 176.870 -0.019 0.000 1.058 314 L CA 0.014 54.847 54.840 -0.012 0.000 0.803 314 L CB 1.538 43.571 42.059 -0.044 0.000 1.212 314 L HN 0.613 nan 8.230 nan 0.000 0.451 315 V N -2.164 117.746 119.914 -0.006 0.000 2.453 315 V HA 0.038 4.163 4.120 0.009 0.000 0.247 315 V C 0.792 176.872 176.094 -0.024 0.000 1.048 315 V CA 0.834 63.130 62.300 -0.007 0.000 1.049 315 V CB -0.704 31.122 31.823 0.006 0.000 0.672 315 V HN 0.723 nan 8.190 nan 0.000 0.457 316 E N 0.368 120.546 120.200 -0.036 0.000 2.232 316 E HA 0.433 4.789 4.350 0.009 0.000 0.264 316 E C -0.709 175.840 176.600 -0.085 0.000 0.973 316 E CA -0.769 55.601 56.400 -0.050 0.000 0.849 316 E CB 1.429 31.106 29.700 -0.039 0.000 1.198 316 E HN 0.469 nan 8.360 nan 0.000 0.407 317 E N 0.273 120.421 120.200 -0.086 0.000 2.415 317 E HA 0.049 4.404 4.350 0.009 0.000 0.262 317 E C -0.660 175.846 176.600 -0.156 0.000 1.038 317 E CA -0.011 56.317 56.400 -0.121 0.000 0.921 317 E CB 0.594 30.235 29.700 -0.097 0.000 0.950 317 E HN 0.071 nan 8.360 nan 0.000 0.438 318 V N 4.455 124.226 119.914 -0.239 0.000 2.352 318 V HA 0.196 4.321 4.120 0.009 0.000 0.253 318 V C 0.213 176.184 176.094 -0.204 0.000 1.083 318 V CA 0.237 62.373 62.300 -0.273 0.000 0.993 318 V CB -0.654 30.852 31.823 -0.528 0.000 1.111 318 V HN 0.513 nan 8.190 nan 0.000 0.490 319 R N 2.746 123.161 120.500 -0.143 0.000 2.808 319 R HA 0.787 5.132 4.340 0.009 0.000 0.272 319 R C 0.204 176.452 176.300 -0.087 0.000 0.995 319 R CA -0.295 55.726 56.100 -0.131 0.000 0.917 319 R CB 2.191 32.434 30.300 -0.094 0.000 1.217 319 R HN 0.892 nan 8.270 nan 0.000 0.471 320 G N 1.298 110.049 108.800 -0.081 0.000 2.733 320 G HA2 -0.273 3.693 3.960 0.009 0.000 0.686 320 G HA3 -0.273 3.693 3.960 0.009 0.000 0.686 320 G C 0.283 175.231 174.900 0.080 0.000 1.373 320 G CA 0.141 45.259 45.100 0.029 0.000 0.838 320 G HN 0.738 nan 8.290 nan 0.000 0.588 321 K N 0.056 120.603 120.400 0.246 0.000 2.044 321 K HA -0.153 4.172 4.320 0.009 0.000 0.210 321 K C 2.126 178.845 176.600 0.197 0.000 1.049 321 K CA 2.234 58.738 56.287 0.362 0.000 0.927 321 K CB -0.219 32.464 32.500 0.305 0.000 0.713 321 K HN 0.645 nan 8.250 nan 0.000 0.443 322 E N 0.251 120.515 120.200 0.107 0.000 2.001 322 E HA -0.190 4.166 4.350 0.009 0.000 0.195 322 E C 2.202 178.844 176.600 0.070 0.000 1.002 322 E CA 1.372 57.813 56.400 0.069 0.000 0.819 322 E CB 0.027 29.751 29.700 0.039 0.000 0.769 322 E HN 0.310 nan 8.360 nan 0.000 0.454 323 R N 0.193 120.719 120.500 0.043 0.000 2.117 323 R HA -0.171 4.174 4.340 0.009 0.000 0.243 323 R C 2.558 178.892 176.300 0.057 0.000 1.143 323 R CA 1.140 57.259 56.100 0.031 0.000 0.968 323 R CB -0.416 29.873 30.300 -0.017 0.000 0.863 323 R HN 0.251 nan 8.270 nan 0.000 0.444 324 L N 0.638 121.886 121.223 0.042 0.000 2.093 324 L HA -0.140 4.206 4.340 0.009 0.000 0.208 324 L C 2.407 179.377 176.870 0.166 0.000 1.085 324 L CA 1.258 56.137 54.840 0.065 0.000 0.755 324 L CB -0.380 41.647 42.059 -0.054 0.000 0.904 324 L HN 0.205 nan 8.230 nan 0.000 0.435 325 E N 0.390 120.695 120.200 0.176 0.000 2.049 325 E HA -0.276 4.079 4.350 0.009 0.000 0.198 325 E C 2.190 178.875 176.600 0.140 0.000 1.007 325 E CA 1.472 57.975 56.400 0.173 0.000 0.809 325 E CB -0.076 29.717 29.700 0.156 0.000 0.749 325 E HN 0.449 nan 8.360 nan 0.000 0.450 326 K N 0.087 120.565 120.400 0.130 0.000 2.032 326 K HA -0.181 4.144 4.320 0.009 0.000 0.209 326 K C 2.086 178.780 176.600 0.156 0.000 1.048 326 K CA 1.262 57.622 56.287 0.121 0.000 0.927 326 K CB -0.355 32.210 32.500 0.108 0.000 0.712 326 K HN 0.060 nan 8.250 nan 0.000 0.441 327 F N 2.335 122.296 119.950 0.017 0.000 2.095 327 F HA -0.278 4.254 4.527 0.009 0.000 0.298 327 F C 2.615 178.427 175.800 0.021 0.000 1.104 327 F CA 1.962 59.964 58.000 0.003 0.000 1.232 327 F CB -0.648 38.343 39.000 -0.015 0.000 0.987 327 F HN 0.059 nan 8.300 nan 0.000 0.475 328 S N -0.323 115.428 115.700 0.084 0.000 2.400 328 S HA -0.210 4.265 4.470 0.009 0.000 0.232 328 S C 1.828 176.405 174.600 -0.038 0.000 1.025 328 S CA 1.241 59.438 58.200 -0.005 0.000 0.993 328 S CB -0.706 62.541 63.200 0.079 0.000 0.808 328 S HN 0.470 nan 8.310 nan 0.000 0.478 329 E N 1.458 121.658 120.200 0.001 0.000 2.130 329 E HA -0.125 4.231 4.350 0.009 0.000 0.196 329 E C 1.938 178.524 176.600 -0.024 0.000 0.998 329 E CA 1.321 57.724 56.400 0.006 0.000 0.806 329 E CB -0.489 29.230 29.700 0.032 0.000 0.738 329 E HN 0.656 nan 8.360 nan 0.000 0.459 330 M N -0.178 119.373 119.600 -0.082 0.000 2.394 330 M HA -0.110 4.376 4.480 0.009 0.000 0.264 330 M C 1.874 178.118 176.300 -0.094 0.000 1.073 330 M CA 0.365 55.618 55.300 -0.079 0.000 1.111 330 M CB 0.006 32.516 32.600 -0.151 0.000 1.401 330 M HN 0.041 nan 8.290 nan 0.000 0.448 331 L N 0.051 121.193 121.223 -0.135 0.000 2.131 331 L HA -0.162 4.184 4.340 0.009 0.000 0.210 331 L C 1.899 178.758 176.870 -0.018 0.000 1.092 331 L CA 1.608 56.399 54.840 -0.082 0.000 0.759 331 L CB -0.373 41.638 42.059 -0.079 0.000 0.903 331 L HN 0.259 nan 8.230 nan 0.000 0.435 332 I N -1.994 118.571 120.570 -0.007 0.000 3.790 332 I HA 0.076 4.251 4.170 0.009 0.000 0.305 332 I C 0.454 176.582 176.117 0.020 0.000 1.253 332 I CA 0.310 61.619 61.300 0.015 0.000 1.355 332 I CB -0.315 37.696 38.000 0.018 0.000 1.137 332 I HN 0.036 nan 8.210 nan 0.000 0.435 333 K N 1.855 122.265 120.400 0.016 0.000 2.307 333 K HA 0.423 4.748 4.320 0.009 0.000 0.263 333 K C -2.550 174.069 176.600 0.032 0.000 0.973 333 K CA -1.721 54.578 56.287 0.021 0.000 0.846 333 K CB 1.337 33.847 32.500 0.016 0.000 1.100 333 K HN -0.184 nan 8.250 nan 0.000 0.438 334 P HA -0.095 nan 4.420 nan 0.000 0.264 334 P C -0.849 176.484 177.300 0.055 0.000 1.193 334 P CA -0.078 63.057 63.100 0.059 0.000 0.763 334 P CB 0.255 31.983 31.700 0.045 0.000 0.810 335 F N 5.706 125.619 119.950 -0.063 0.000 2.467 335 F HA 0.347 4.880 4.527 0.009 0.000 0.362 335 F C -0.039 175.670 175.800 -0.153 0.000 1.090 335 F CA 0.009 57.932 58.000 -0.128 0.000 1.202 335 F CB 0.476 39.375 39.000 -0.168 0.000 1.113 335 F HN 0.130 nan 8.300 nan 0.000 0.541 336 V N 5.373 124.836 119.914 -0.751 0.000 2.637 336 V HA 0.500 4.625 4.120 0.009 0.000 0.274 336 V C -2.931 172.783 176.094 -0.634 0.000 1.004 336 V CA -1.255 60.730 62.300 -0.525 0.000 0.894 336 V CB 0.631 32.329 31.823 -0.209 0.000 1.046 336 V HN 0.693 nan 8.190 nan 0.000 0.467 337 P HA 0.672 nan 4.420 nan 0.000 0.301 337 P C -2.770 174.412 177.300 -0.196 0.000 1.337 337 P CA -1.708 61.110 63.100 -0.470 0.000 0.889 337 P CB 0.987 32.397 31.700 -0.484 0.000 1.050 338 P HA -0.042 nan 4.420 nan 0.000 0.261 338 P C -0.906 176.400 177.300 0.010 0.000 1.158 338 P CA 0.440 63.513 63.100 -0.045 0.000 0.758 338 P CB 0.361 32.039 31.700 -0.036 0.000 0.763 339 E N 0.000 120.219 120.200 0.031 0.000 2.725 339 E HA 0.000 4.356 4.350 0.009 0.000 0.291 339 E CA 0.000 56.439 56.400 0.065 0.000 0.976 339 E CB 0.000 29.743 29.700 0.072 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440