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 1hso_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWELKKP FSIEEVEVAP PKAHEVRIKM VAVGICGTDD DATA SEQUENCE HVVSGTMVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLAIPQCGKC DATA SEQUENCE RICKNPESNY CLKNDVSNPQ GTLQDGTSRF TCRRKPIHHF LGISTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAIMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLT GRTWKGAILG GFKSKECVPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT ILMF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.578 174.600 -0.037 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 T N -0.923 113.600 114.554 -0.051 0.000 3.033 2 T HA 0.521 4.869 4.350 -0.003 0.000 0.248 2 T C 1.130 175.784 174.700 -0.077 0.000 1.040 2 T CA 0.521 62.571 62.100 -0.083 0.000 1.133 2 T CB -0.278 68.514 68.868 -0.128 0.000 0.895 2 T HN 1.022 nan 8.240 nan 0.000 0.465 3 A N 1.314 124.099 122.820 -0.058 0.000 2.584 3 A HA 0.443 4.762 4.320 -0.003 0.000 0.239 3 A C 1.847 179.404 177.584 -0.045 0.000 1.043 3 A CA 0.540 52.547 52.037 -0.050 0.000 0.756 3 A CB -1.215 17.763 19.000 -0.037 0.000 0.963 3 A HN 1.542 nan 8.150 nan 0.000 0.511 4 G N 1.743 110.516 108.800 -0.045 0.000 2.189 4 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.267 4 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.267 4 G C 0.265 175.142 174.900 -0.039 0.000 0.975 4 G CA 1.184 46.261 45.100 -0.039 0.000 0.644 4 G HN 0.935 nan 8.290 nan 0.000 0.537 5 K N -0.394 119.977 120.400 -0.048 0.000 2.281 5 K HA 0.661 4.979 4.320 -0.003 0.000 0.242 5 K C 0.088 176.654 176.600 -0.056 0.000 0.971 5 K CA -1.030 55.230 56.287 -0.045 0.000 0.834 5 K CB 2.690 35.163 32.500 -0.044 0.000 1.181 5 K HN -0.001 nan 8.250 nan 0.000 0.435 6 V N 3.391 123.281 119.914 -0.040 0.000 2.521 6 V HA 0.097 4.216 4.120 -0.003 0.000 0.286 6 V C 0.297 176.358 176.094 -0.054 0.000 1.034 6 V CA -0.004 62.275 62.300 -0.034 0.000 1.045 6 V CB -0.004 31.815 31.823 -0.008 0.000 0.974 6 V HN 0.537 nan 8.190 nan 0.000 0.480 7 I N 5.645 126.165 120.570 -0.083 0.000 2.440 7 I HA 0.383 4.551 4.170 -0.003 0.000 0.294 7 I C 0.314 176.412 176.117 -0.031 0.000 0.995 7 I CA -0.554 60.664 61.300 -0.137 0.000 1.306 7 I CB 1.154 38.931 38.000 -0.373 0.000 1.407 7 I HN 0.487 nan 8.210 nan 0.000 0.501 8 K N 5.812 126.210 120.400 -0.003 0.000 2.425 8 K HA 0.497 4.816 4.320 -0.003 0.000 0.259 8 K C -0.949 175.723 176.600 0.120 0.000 0.978 8 K CA -0.483 55.843 56.287 0.065 0.000 0.883 8 K CB 1.557 34.089 32.500 0.054 0.000 1.110 8 K HN 0.783 nan 8.250 nan 0.000 0.436 9 C N 0.052 119.455 119.300 0.173 0.000 3.307 9 C HA 0.594 5.052 4.460 -0.003 0.000 0.350 9 C C -0.913 174.176 174.990 0.164 0.000 1.549 9 C CA -1.229 57.925 59.018 0.225 0.000 1.396 9 C CB 1.091 29.079 27.740 0.413 0.000 1.970 9 C HN 0.642 nan 8.230 nan 0.000 0.441 10 K N 0.625 121.119 120.400 0.158 0.000 2.207 10 K HA 0.803 5.122 4.320 -0.003 0.000 0.255 10 K C -0.549 176.174 176.600 0.205 0.000 0.941 10 K CA 0.007 56.399 56.287 0.174 0.000 0.825 10 K CB 2.094 34.714 32.500 0.201 0.000 1.119 10 K HN 1.065 nan 8.250 nan 0.000 0.430 11 A N 0.868 123.818 122.820 0.216 0.000 2.587 11 A HA 0.718 5.037 4.320 -0.003 0.000 0.293 11 A C -1.574 176.149 177.584 0.231 0.000 1.087 11 A CA -0.821 51.371 52.037 0.259 0.000 0.692 11 A CB 1.659 20.654 19.000 -0.008 0.000 1.291 11 A HN 0.674 nan 8.150 nan 0.000 0.407 12 A N 0.994 123.972 122.820 0.262 0.000 2.316 12 A HA 0.574 4.892 4.320 -0.003 0.000 0.311 12 A C -0.286 177.337 177.584 0.065 0.000 1.339 12 A CA -0.233 51.809 52.037 0.010 0.000 0.960 12 A CB -0.470 18.303 19.000 -0.378 0.000 1.152 12 A HN 1.129 nan 8.150 nan 0.000 0.547 13 V N 3.350 123.279 119.914 0.026 0.000 2.539 13 V HA 0.337 4.455 4.120 -0.003 0.000 0.292 13 V C -0.198 175.832 176.094 -0.107 0.000 1.045 13 V CA -0.521 61.684 62.300 -0.158 0.000 0.945 13 V CB 1.486 33.019 31.823 -0.485 0.000 0.993 13 V HN 0.758 nan 8.190 nan 0.000 0.464 14 L N 4.071 125.199 121.223 -0.159 0.000 2.301 14 L HA 0.444 4.782 4.340 -0.003 0.000 0.278 14 L C -0.096 176.675 176.870 -0.165 0.000 1.022 14 L CA 0.194 54.960 54.840 -0.123 0.000 0.854 14 L CB 0.908 42.911 42.059 -0.093 0.000 1.226 14 L HN 0.733 nan 8.230 nan 0.000 0.429 15 W N 2.105 123.397 121.300 -0.012 0.000 2.494 15 W HA 0.166 4.824 4.660 -0.003 0.000 0.286 15 W C 0.630 177.143 176.519 -0.010 0.000 1.218 15 W CA 0.053 57.401 57.345 0.004 0.000 1.313 15 W CB 0.371 29.831 29.460 0.001 0.000 1.105 15 W HN 0.400 nan 8.180 nan 0.000 0.561 16 E N -0.598 119.706 120.200 0.174 0.000 2.392 16 E HA 0.386 4.735 4.350 -0.003 0.000 0.269 16 E C -0.928 175.670 176.600 -0.003 0.000 0.924 16 E CA -0.935 55.512 56.400 0.078 0.000 0.784 16 E CB 2.069 31.808 29.700 0.064 0.000 1.292 16 E HN -0.280 nan 8.360 nan 0.000 0.447 17 L N 1.540 122.756 121.223 -0.011 0.000 2.436 17 L HA 0.217 4.555 4.340 -0.003 0.000 0.265 17 L C 0.287 177.122 176.870 -0.058 0.000 1.168 17 L CA -0.056 54.761 54.840 -0.040 0.000 0.815 17 L CB 0.080 42.128 42.059 -0.017 0.000 1.109 17 L HN 0.622 nan 8.230 nan 0.000 0.462 18 K N 0.325 120.676 120.400 -0.081 0.000 3.071 18 K HA -0.204 4.114 4.320 -0.003 0.000 0.265 18 K C -0.694 175.842 176.600 -0.107 0.000 1.060 18 K CA 0.873 57.109 56.287 -0.085 0.000 0.767 18 K CB -1.126 31.343 32.500 -0.053 0.000 1.241 18 K HN 0.512 nan 8.250 nan 0.000 0.486 19 K N -0.344 119.960 120.400 -0.160 0.000 2.444 19 K HA 0.463 4.781 4.320 -0.003 0.000 0.252 19 K C -2.680 173.748 176.600 -0.287 0.000 0.993 19 K CA -2.268 53.922 56.287 -0.161 0.000 0.847 19 K CB 1.783 34.227 32.500 -0.093 0.000 1.340 19 K HN -0.252 nan 8.250 nan 0.000 0.446 20 P HA 0.102 nan 4.420 nan 0.000 0.272 20 P C -0.859 176.261 177.300 -0.301 0.000 1.223 20 P CA -0.114 62.827 63.100 -0.266 0.000 0.784 20 P CB 0.312 31.944 31.700 -0.112 0.000 0.923 21 F N 0.077 119.906 119.950 -0.201 0.000 2.484 21 F HA 0.178 4.703 4.527 -0.003 0.000 0.360 21 F C 1.409 177.141 175.800 -0.114 0.000 1.101 21 F CA 0.405 58.285 58.000 -0.200 0.000 1.251 21 F CB 0.521 39.313 39.000 -0.346 0.000 1.132 21 F HN 0.114 nan 8.300 nan 0.000 0.570 22 S N 4.118 119.913 115.700 0.159 0.000 2.448 22 S HA 0.441 4.909 4.470 -0.003 0.000 0.320 22 S C -0.466 174.205 174.600 0.119 0.000 1.071 22 S CA -0.726 57.568 58.200 0.156 0.000 1.113 22 S CB -0.173 63.218 63.200 0.318 0.000 0.972 22 S HN 0.385 nan 8.310 nan 0.000 0.465 23 I N 5.576 126.172 120.570 0.043 0.000 2.494 23 I HA 0.232 4.401 4.170 -0.003 0.000 0.289 23 I C 0.652 176.824 176.117 0.093 0.000 1.106 23 I CA 0.824 62.142 61.300 0.029 0.000 1.369 23 I CB 0.130 38.103 38.000 -0.045 0.000 1.410 23 I HN 0.662 nan 8.210 nan 0.000 0.523 24 E N 4.275 124.552 120.200 0.128 0.000 2.423 24 E HA 0.383 4.731 4.350 -0.003 0.000 0.269 24 E C -0.898 175.781 176.600 0.131 0.000 0.948 24 E CA -1.025 55.462 56.400 0.145 0.000 0.802 24 E CB 1.608 31.440 29.700 0.221 0.000 1.339 24 E HN 0.373 nan 8.360 nan 0.000 0.445 25 E N 1.652 121.927 120.200 0.125 0.000 2.130 25 E HA 0.256 4.605 4.350 -0.003 0.000 0.284 25 E C -0.689 175.982 176.600 0.118 0.000 1.018 25 E CA -0.450 56.019 56.400 0.115 0.000 0.817 25 E CB 1.066 30.826 29.700 0.099 0.000 1.078 25 E HN 0.300 nan 8.360 nan 0.000 0.396 26 V N 1.011 120.990 119.914 0.108 0.000 3.103 26 V HA 0.621 4.740 4.120 -0.003 0.000 0.318 26 V C -0.676 175.495 176.094 0.128 0.000 1.114 26 V CA -0.875 61.488 62.300 0.105 0.000 1.020 26 V CB 1.948 33.792 31.823 0.036 0.000 1.085 26 V HN 0.572 nan 8.190 nan 0.000 0.446 27 E N 0.749 121.041 120.200 0.153 0.000 2.191 27 E HA 0.613 4.962 4.350 -0.003 0.000 0.263 27 E C -1.261 175.456 176.600 0.195 0.000 0.881 27 E CA -0.574 55.910 56.400 0.140 0.000 0.757 27 E CB 2.129 31.889 29.700 0.101 0.000 1.147 27 E HN 0.650 nan 8.360 nan 0.000 0.414 28 V N 2.423 122.438 119.914 0.170 0.000 2.364 28 V HA 0.535 4.653 4.120 -0.003 0.000 0.272 28 V C 0.389 176.503 176.094 0.034 0.000 1.036 28 V CA -0.856 61.538 62.300 0.158 0.000 0.880 28 V CB 1.001 32.930 31.823 0.177 0.000 0.991 28 V HN 0.806 nan 8.190 nan 0.000 0.460 29 A N 8.408 131.226 122.820 -0.003 0.000 2.371 29 A HA 0.650 4.968 4.320 -0.003 0.000 0.257 29 A C -1.957 175.601 177.584 -0.042 0.000 1.089 29 A CA -1.359 50.664 52.037 -0.023 0.000 0.794 29 A CB -0.018 18.965 19.000 -0.028 0.000 1.029 29 A HN 0.683 nan 8.150 nan 0.000 0.488 30 P HA 0.130 nan 4.420 nan 0.000 0.268 30 P C -2.618 174.655 177.300 -0.045 0.000 1.208 30 P CA -0.875 62.196 63.100 -0.048 0.000 0.777 30 P CB -0.347 31.326 31.700 -0.045 0.000 0.875 31 P HA 0.086 nan 4.420 nan 0.000 0.266 31 P C -0.072 177.204 177.300 -0.041 0.000 1.195 31 P CA 0.452 63.528 63.100 -0.040 0.000 0.768 31 P CB 0.838 32.518 31.700 -0.033 0.000 0.838 32 K N 1.320 121.697 120.400 -0.038 0.000 2.399 32 K HA 0.543 4.861 4.320 -0.003 0.000 0.247 32 K C 0.315 176.896 176.600 -0.031 0.000 1.036 32 K CA -0.907 55.360 56.287 -0.033 0.000 0.977 32 K CB 0.505 32.988 32.500 -0.028 0.000 1.272 32 K HN 0.475 nan 8.250 nan 0.000 0.501 33 A N 1.130 123.937 122.820 -0.022 0.000 2.561 33 A HA -0.005 4.314 4.320 -0.003 0.000 0.251 33 A C -0.546 177.067 177.584 0.048 0.000 1.062 33 A CA 0.557 52.571 52.037 -0.038 0.000 0.761 33 A CB -0.949 18.067 19.000 0.027 0.000 0.986 33 A HN 0.914 nan 8.150 nan 0.000 0.510 34 H N -0.346 118.708 119.070 -0.026 0.000 2.903 34 H HA -0.137 4.418 4.556 -0.003 0.000 0.285 34 H C -0.031 175.279 175.328 -0.030 0.000 1.231 34 H CA 1.528 57.561 56.048 -0.026 0.000 1.135 34 H CB -1.524 28.222 29.762 -0.026 0.000 1.328 34 H HN 0.869 nan 8.280 nan 0.000 0.388 35 E N -0.278 119.939 120.200 0.028 0.000 2.320 35 E HA 0.709 5.058 4.350 -0.003 0.000 0.264 35 E C -0.590 176.007 176.600 -0.006 0.000 0.923 35 E CA -1.147 55.258 56.400 0.008 0.000 0.796 35 E CB 3.121 32.813 29.700 -0.013 0.000 1.262 35 E HN -0.014 nan 8.360 nan 0.000 0.428 36 V N 1.530 121.444 119.914 -0.001 0.000 2.686 36 V HA 0.391 4.510 4.120 -0.003 0.000 0.306 36 V C -0.642 175.457 176.094 0.009 0.000 1.065 36 V CA -0.792 61.508 62.300 0.001 0.000 0.894 36 V CB 1.922 33.748 31.823 0.006 0.000 1.004 36 V HN 0.537 nan 8.190 nan 0.000 0.424 37 R N 4.233 124.739 120.500 0.011 0.000 2.265 37 R HA 0.748 5.086 4.340 -0.003 0.000 0.319 37 R C -1.137 175.197 176.300 0.056 0.000 1.006 37 R CA -0.339 55.782 56.100 0.034 0.000 0.880 37 R CB 0.880 31.190 30.300 0.016 0.000 1.077 37 R HN 0.726 nan 8.270 nan 0.000 0.454 38 I N 3.605 124.218 120.570 0.073 0.000 2.530 38 I HA 0.333 4.501 4.170 -0.003 0.000 0.297 38 I C -0.157 175.987 176.117 0.045 0.000 1.011 38 I CA -1.038 60.288 61.300 0.043 0.000 1.107 38 I CB 2.170 40.163 38.000 -0.011 0.000 1.285 38 I HN 0.390 nan 8.210 nan 0.000 0.436 39 K N 6.220 126.615 120.400 -0.009 0.000 2.267 39 K HA 0.421 4.739 4.320 -0.003 0.000 0.282 39 K C -0.510 175.879 176.600 -0.352 0.000 1.078 39 K CA -0.694 55.463 56.287 -0.217 0.000 0.903 39 K CB 0.958 33.400 32.500 -0.097 0.000 1.111 39 K HN 0.433 nan 8.250 nan 0.000 0.475 40 M N 2.514 121.745 119.600 -0.616 0.000 2.248 40 M HA 0.015 4.494 4.480 -0.003 0.000 0.337 40 M C 1.122 177.021 176.300 -0.668 0.000 1.121 40 M CA 0.213 55.041 55.300 -0.787 0.000 1.155 40 M CB 1.140 32.857 32.600 -1.471 0.000 1.514 40 M HN 0.388 nan 8.290 nan 0.000 0.452 41 V N 1.066 120.789 119.914 -0.318 0.000 2.996 41 V HA 0.399 4.517 4.120 -0.003 0.000 0.235 41 V C 0.267 176.517 176.094 0.260 0.000 1.205 41 V CA 0.649 62.939 62.300 -0.016 0.000 1.225 41 V CB 0.895 32.709 31.823 -0.016 0.000 0.995 41 V HN 0.904 nan 8.190 nan 0.000 0.484 42 A N -0.302 122.646 122.820 0.214 0.000 2.520 42 A HA 0.789 5.107 4.320 -0.003 0.000 0.298 42 A C -1.784 175.972 177.584 0.287 0.000 1.051 42 A CA -0.372 51.833 52.037 0.281 0.000 0.690 42 A CB 2.354 21.430 19.000 0.126 0.000 1.281 42 A HN 0.266 nan 8.150 nan 0.000 0.402 43 V N 1.663 121.770 119.914 0.321 0.000 2.711 43 V HA 0.755 4.873 4.120 -0.003 0.000 0.304 43 V C 0.371 176.567 176.094 0.171 0.000 1.097 43 V CA 0.441 62.902 62.300 0.267 0.000 0.906 43 V CB 1.809 33.914 31.823 0.471 0.000 1.015 43 V HN 1.650 nan 8.190 nan 0.000 0.427 44 G N 5.400 114.247 108.800 0.079 0.000 2.504 44 G HA2 0.618 4.577 3.960 -0.003 0.000 0.288 44 G HA3 0.618 4.577 3.960 -0.003 0.000 0.288 44 G C -0.604 174.308 174.900 0.019 0.000 1.182 44 G CA -0.717 44.397 45.100 0.023 0.000 0.894 44 G HN 0.779 nan 8.290 nan 0.000 0.521 45 I N 0.531 121.068 120.570 -0.057 0.000 2.312 45 I HA 0.233 4.402 4.170 -0.003 0.000 0.290 45 I C 0.035 176.067 176.117 -0.142 0.000 1.008 45 I CA -0.434 60.779 61.300 -0.145 0.000 1.226 45 I CB 1.189 38.911 38.000 -0.463 0.000 1.371 45 I HN 0.307 nan 8.210 nan 0.000 0.468 46 C N 4.624 123.883 119.300 -0.068 0.000 2.391 46 C HA 0.551 5.009 4.460 -0.003 0.000 0.339 46 C C 1.907 176.910 174.990 0.022 0.000 1.205 46 C CA -0.201 58.827 59.018 0.017 0.000 1.937 46 C CB 0.922 28.752 27.740 0.151 0.000 2.341 46 C HN 1.025 nan 8.230 nan 0.000 0.516 47 G N 2.662 111.441 108.800 -0.034 0.000 2.507 47 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.221 47 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.221 47 G C 1.403 176.032 174.900 -0.452 0.000 1.119 47 G CA 1.867 46.846 45.100 -0.202 0.000 0.751 47 G HN 0.819 nan 8.290 nan 0.000 0.574 48 T N 0.920 115.397 114.554 -0.128 0.000 2.720 48 T HA -0.115 4.233 4.350 -0.003 0.000 0.268 48 T C 2.002 176.804 174.700 0.170 0.000 1.037 48 T CA 1.521 63.639 62.100 0.031 0.000 1.144 48 T CB -0.283 68.667 68.868 0.136 0.000 0.864 48 T HN 0.340 nan 8.240 nan 0.000 0.444 49 D N 0.747 121.326 120.400 0.299 0.000 2.117 49 D HA -0.107 4.531 4.640 -0.003 0.000 0.197 49 D C 1.927 178.450 176.300 0.372 0.000 0.987 49 D CA 1.129 55.322 54.000 0.322 0.000 0.829 49 D CB -0.367 40.750 40.800 0.527 0.000 0.961 49 D HN 0.371 nan 8.370 nan 0.000 0.460 50 D N 0.026 120.650 120.400 0.373 0.000 2.117 50 D HA -0.171 4.467 4.640 -0.003 0.000 0.197 50 D C 1.893 178.375 176.300 0.302 0.000 0.987 50 D CA 1.050 55.298 54.000 0.413 0.000 0.829 50 D CB 0.059 41.052 40.800 0.322 0.000 0.961 50 D HN 0.141 nan 8.370 nan 0.000 0.460 51 H N -0.544 118.654 119.070 0.214 0.000 2.387 51 H HA -0.069 4.485 4.556 -0.003 0.000 0.299 51 H C 2.316 177.704 175.328 0.099 0.000 1.099 51 H CA 1.105 57.238 56.048 0.143 0.000 1.315 51 H CB -0.696 29.149 29.762 0.138 0.000 1.380 51 H HN 0.129 nan 8.280 nan 0.000 0.513 52 V N 0.253 120.286 119.914 0.198 0.000 2.427 52 V HA -0.177 3.942 4.120 -0.003 0.000 0.248 52 V C 2.705 178.821 176.094 0.036 0.000 1.051 52 V CA 1.154 63.498 62.300 0.074 0.000 1.048 52 V CB -0.662 31.107 31.823 -0.089 0.000 0.666 52 V HN 0.193 nan 8.190 nan 0.000 0.456 53 V N 0.217 120.158 119.914 0.044 0.000 2.255 53 V HA -0.245 3.873 4.120 -0.003 0.000 0.247 53 V C 2.341 178.427 176.094 -0.014 0.000 1.051 53 V CA 2.445 64.717 62.300 -0.047 0.000 1.018 53 V CB -0.802 30.970 31.823 -0.086 0.000 0.641 53 V HN 0.591 nan 8.190 nan 0.000 0.445 54 S N -0.269 115.465 115.700 0.057 0.000 2.603 54 S HA 0.190 4.658 4.470 -0.003 0.000 0.229 54 S C 1.662 176.280 174.600 0.031 0.000 0.972 54 S CA 0.797 59.022 58.200 0.042 0.000 0.935 54 S CB -0.003 63.245 63.200 0.079 0.000 0.769 54 S HN 0.997 nan 8.310 nan 0.000 0.536 55 G N 1.036 109.858 108.800 0.036 0.000 2.162 55 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.260 55 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.260 55 G C 0.809 175.730 174.900 0.035 0.000 0.976 55 G CA 0.841 45.958 45.100 0.028 0.000 0.655 55 G HN 0.479 nan 8.290 nan 0.000 0.533 56 T N -0.382 114.202 114.554 0.051 0.000 2.812 56 T HA 0.146 4.494 4.350 -0.003 0.000 0.264 56 T C 1.313 176.035 174.700 0.037 0.000 1.042 56 T CA 1.490 63.601 62.100 0.018 0.000 1.140 56 T CB 0.008 68.860 68.868 -0.026 0.000 0.870 56 T HN 0.515 nan 8.240 nan 0.000 0.445 57 M N 2.478 122.141 119.600 0.105 0.000 2.066 57 M HA 0.407 4.885 4.480 -0.003 0.000 0.340 57 M C -1.291 175.077 176.300 0.112 0.000 1.053 57 M CA -0.477 54.901 55.300 0.130 0.000 0.983 57 M CB 0.875 33.611 32.600 0.227 0.000 1.520 57 M HN -0.177 nan 8.290 nan 0.000 0.428 58 V N 4.349 124.313 119.914 0.084 0.000 2.572 58 V HA 0.420 4.538 4.120 -0.003 0.000 0.291 58 V C 0.295 176.444 176.094 0.092 0.000 1.039 58 V CA 0.166 62.507 62.300 0.067 0.000 1.055 58 V CB 1.096 32.944 31.823 0.042 0.000 0.969 58 V HN 0.933 nan 8.190 nan 0.000 0.482 59 T N 5.557 120.156 114.554 0.075 0.000 3.047 59 T HA 0.410 4.759 4.350 -0.003 0.000 0.340 59 T C -2.916 171.783 174.700 -0.003 0.000 1.421 59 T CA -0.871 61.281 62.100 0.086 0.000 1.090 59 T CB 1.927 70.938 68.868 0.238 0.000 1.292 59 T HN 0.463 nan 8.240 nan 0.000 0.480 60 P HA 0.383 nan 4.420 nan 0.000 0.266 60 P C -0.969 176.198 177.300 -0.221 0.000 1.193 60 P CA -0.109 62.808 63.100 -0.305 0.000 0.770 60 P CB 0.372 31.597 31.700 -0.792 0.000 0.836 61 L N 3.608 124.768 121.223 -0.104 0.000 2.354 61 L HA 0.552 4.890 4.340 -0.003 0.000 0.264 61 L C -2.090 174.885 176.870 0.174 0.000 1.008 61 L CA -2.243 52.622 54.840 0.041 0.000 0.819 61 L CB 2.097 44.180 42.059 0.040 0.000 1.339 61 L HN 0.303 nan 8.230 nan 0.000 0.420 62 P HA 0.243 nan 4.420 nan 0.000 0.274 62 P C -1.129 176.189 177.300 0.031 0.000 1.231 62 P CA -0.195 62.900 63.100 -0.010 0.000 0.790 62 P CB 2.312 33.849 31.700 -0.270 0.000 0.951 63 V N 2.125 121.999 119.914 -0.066 0.000 3.178 63 V HA 0.470 4.588 4.120 -0.003 0.000 0.302 63 V C -1.219 174.848 176.094 -0.045 0.000 1.262 63 V CA -1.045 61.273 62.300 0.030 0.000 1.030 63 V CB 2.355 34.246 31.823 0.114 0.000 1.074 63 V HN 0.371 nan 8.190 nan 0.000 0.438 64 I N 5.442 126.003 120.570 -0.015 0.000 2.355 64 I HA 0.394 4.562 4.170 -0.003 0.000 0.288 64 I C 0.151 176.315 176.117 0.079 0.000 0.999 64 I CA -0.222 61.054 61.300 -0.040 0.000 1.163 64 I CB 1.421 39.234 38.000 -0.311 0.000 1.316 64 I HN 0.512 nan 8.210 nan 0.000 0.454 65 L N 5.096 126.373 121.223 0.090 0.000 2.977 65 L HA 0.761 5.099 4.340 -0.003 0.000 0.175 65 L C 0.667 177.316 176.870 -0.369 0.000 1.360 65 L CA -0.668 54.109 54.840 -0.106 0.000 1.392 65 L CB 0.050 41.962 42.059 -0.245 0.000 2.342 65 L HN 0.732 nan 8.230 nan 0.000 0.524 66 G N -0.300 107.949 108.800 -0.917 0.000 2.895 66 G HA2 -0.085 3.874 3.960 -0.003 0.000 0.686 66 G HA3 -0.085 3.874 3.960 -0.003 0.000 0.686 66 G C -0.378 174.394 174.900 -0.212 0.000 1.108 66 G CA -0.014 44.269 45.100 -1.362 0.000 0.761 66 G HN 1.135 nan 8.290 nan 0.000 0.611 67 H N -0.284 118.695 119.070 -0.152 0.000 3.861 67 H HA 0.227 4.782 4.556 -0.003 0.000 0.266 67 H C 0.281 175.607 175.328 -0.004 0.000 1.134 67 H CA 0.472 56.507 56.048 -0.021 0.000 1.195 67 H CB 0.613 30.390 29.762 0.025 0.000 1.552 67 H HN 0.586 nan 8.280 nan 0.000 0.840 68 E N 1.820 121.798 120.200 -0.371 0.000 2.373 68 E HA 0.608 4.956 4.350 -0.003 0.000 0.233 68 E C -0.843 175.723 176.600 -0.058 0.000 1.035 68 E CA -0.395 55.910 56.400 -0.159 0.000 0.930 68 E CB 0.401 29.968 29.700 -0.222 0.000 1.278 68 E HN 0.499 nan 8.360 nan 0.000 0.452 69 A N 2.112 124.923 122.820 -0.015 0.000 2.475 69 A HA 0.995 5.314 4.320 -0.003 0.000 0.281 69 A C -1.285 176.297 177.584 -0.003 0.000 1.263 69 A CA -0.265 51.780 52.037 0.013 0.000 0.776 69 A CB 1.825 20.832 19.000 0.012 0.000 1.347 69 A HN 0.500 nan 8.150 nan 0.000 0.443 70 A N -1.448 121.364 122.820 -0.014 0.000 2.577 70 A HA 0.817 5.136 4.320 -0.003 0.000 0.297 70 A C -0.236 177.311 177.584 -0.061 0.000 1.060 70 A CA 0.284 52.305 52.037 -0.027 0.000 0.697 70 A CB 0.958 19.952 19.000 -0.010 0.000 1.281 70 A HN 2.486 nan 8.150 nan 0.000 0.402 71 G N 0.229 108.988 108.800 -0.067 0.000 2.664 71 G HA2 0.605 4.563 3.960 -0.003 0.000 0.303 71 G HA3 0.605 4.563 3.960 -0.003 0.000 0.303 71 G C -1.724 173.142 174.900 -0.058 0.000 1.243 71 G CA -0.466 44.577 45.100 -0.096 0.000 0.826 71 G HN 0.735 nan 8.290 nan 0.000 0.498 72 I N 0.989 121.524 120.570 -0.059 0.000 2.509 72 I HA 0.394 4.563 4.170 -0.003 0.000 0.293 72 I C 0.169 176.281 176.117 -0.009 0.000 1.020 72 I CA -0.925 60.360 61.300 -0.025 0.000 1.088 72 I CB 1.509 39.499 38.000 -0.016 0.000 1.267 72 I HN 0.161 nan 8.210 nan 0.000 0.430 73 V N 5.847 125.761 119.914 0.000 0.000 2.479 73 V HA 0.033 4.152 4.120 -0.003 0.000 0.281 73 V C 1.510 177.617 176.094 0.022 0.000 1.031 73 V CA 0.106 62.412 62.300 0.010 0.000 1.038 73 V CB 0.728 32.553 31.823 0.004 0.000 0.981 73 V HN 0.859 nan 8.190 nan 0.000 0.478 74 E N 3.845 124.070 120.200 0.041 0.000 2.057 74 E HA -0.015 4.333 4.350 -0.003 0.000 0.190 74 E C 0.685 177.290 176.600 0.008 0.000 0.969 74 E CA 1.173 57.599 56.400 0.043 0.000 0.812 74 E CB 0.630 30.379 29.700 0.082 0.000 0.777 74 E HN 0.789 nan 8.360 nan 0.000 0.455 75 S N -0.209 115.491 115.700 -0.000 0.000 2.533 75 S HA 0.519 4.987 4.470 -0.003 0.000 0.271 75 S C -0.797 173.793 174.600 -0.018 0.000 1.143 75 S CA -0.984 57.207 58.200 -0.016 0.000 0.891 75 S CB 2.007 65.188 63.200 -0.031 0.000 1.105 75 S HN -0.027 nan 8.310 nan 0.000 0.468 76 V N 2.154 122.053 119.914 -0.025 0.000 2.532 76 V HA 0.763 4.881 4.120 -0.003 0.000 0.295 76 V C 1.200 177.266 176.094 -0.047 0.000 1.041 76 V CA 0.155 62.436 62.300 -0.032 0.000 0.926 76 V CB 1.660 33.463 31.823 -0.033 0.000 0.992 76 V HN 1.193 nan 8.190 nan 0.000 0.457 77 G N 2.038 110.804 108.800 -0.057 0.000 2.557 77 G HA2 0.362 4.320 3.960 -0.003 0.000 0.292 77 G HA3 0.362 4.320 3.960 -0.003 0.000 0.292 77 G C -0.255 174.575 174.900 -0.117 0.000 1.237 77 G CA -0.476 44.580 45.100 -0.074 0.000 0.978 77 G HN 0.703 nan 8.290 nan 0.000 0.498 78 E N -0.582 119.542 120.200 -0.128 0.000 2.480 78 E HA 0.324 4.673 4.350 -0.003 0.000 0.258 78 E C 1.265 177.661 176.600 -0.340 0.000 0.984 78 E CA 1.160 57.461 56.400 -0.165 0.000 0.930 78 E CB 0.114 29.744 29.700 -0.116 0.000 0.936 78 E HN 0.943 nan 8.360 nan 0.000 0.466 79 G N 2.635 111.243 108.800 -0.319 0.000 2.175 79 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.244 79 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.244 79 G C 0.249 174.926 174.900 -0.372 0.000 0.982 79 G CA 0.073 44.885 45.100 -0.481 0.000 0.641 79 G HN 0.512 nan 8.290 nan 0.000 0.527 80 V N 1.679 121.452 119.914 -0.235 0.000 2.637 80 V HA 0.499 4.617 4.120 -0.003 0.000 0.296 80 V C 1.564 177.635 176.094 -0.038 0.000 1.046 80 V CA 1.432 63.682 62.300 -0.083 0.000 1.066 80 V CB 1.307 33.097 31.823 -0.056 0.000 0.968 80 V HN 0.795 nan 8.190 nan 0.000 0.483 81 T N -1.720 112.836 114.554 0.004 0.000 3.010 81 T HA -0.050 4.298 4.350 -0.003 0.000 0.253 81 T C 1.558 176.264 174.700 0.010 0.000 0.939 81 T CA 0.548 62.652 62.100 0.007 0.000 0.910 81 T CB -0.042 68.838 68.868 0.021 0.000 1.226 81 T HN 0.685 nan 8.240 nan 0.000 0.508 82 T N 1.635 116.200 114.554 0.018 0.000 2.995 82 T HA 0.269 4.617 4.350 -0.003 0.000 0.269 82 T C 0.783 175.489 174.700 0.009 0.000 1.091 82 T CA 0.766 62.875 62.100 0.015 0.000 1.128 82 T CB -0.707 68.173 68.868 0.020 0.000 0.891 82 T HN 0.818 nan 8.240 nan 0.000 0.492 83 V N -1.477 118.441 119.914 0.006 0.000 3.188 83 V HA 0.920 5.038 4.120 -0.003 0.000 0.305 83 V C -1.769 174.323 176.094 -0.003 0.000 1.232 83 V CA -1.639 60.662 62.300 0.002 0.000 1.043 83 V CB 2.415 34.240 31.823 0.003 0.000 1.068 83 V HN 0.554 nan 8.190 nan 0.000 0.439 84 K N 0.684 121.082 120.400 -0.004 0.000 2.533 84 K HA 0.844 5.162 4.320 -0.003 0.000 0.272 84 K C -3.392 173.206 176.600 -0.004 0.000 0.985 84 K CA -2.075 54.208 56.287 -0.007 0.000 0.876 84 K CB 0.939 33.434 32.500 -0.008 0.000 1.452 84 K HN 0.444 nan 8.250 nan 0.000 0.439 85 P HA 0.018 nan 4.420 nan 0.000 0.263 85 P C 0.526 177.826 177.300 0.001 0.000 1.175 85 P CA 1.896 64.995 63.100 -0.001 0.000 0.761 85 P CB 0.379 32.076 31.700 -0.004 0.000 0.794 86 G N 1.841 110.644 108.800 0.004 0.000 2.213 86 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.236 86 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.236 86 G C -0.183 174.718 174.900 0.001 0.000 0.991 86 G CA -0.283 44.819 45.100 0.003 0.000 0.629 86 G HN 0.517 nan 8.290 nan 0.000 0.517 87 D N 1.299 121.699 120.400 0.000 0.000 2.389 87 D HA 0.428 5.066 4.640 -0.003 0.000 0.247 87 D C 0.594 176.892 176.300 -0.003 0.000 1.128 87 D CA 0.218 54.217 54.000 -0.001 0.000 0.884 87 D CB 0.839 41.639 40.800 -0.000 0.000 1.194 87 D HN 0.263 nan 8.370 nan 0.000 0.441 88 K N 1.173 121.571 120.400 -0.002 0.000 2.312 88 K HA 0.347 4.665 4.320 -0.003 0.000 0.287 88 K C -0.334 176.264 176.600 -0.003 0.000 1.062 88 K CA -0.460 55.825 56.287 -0.004 0.000 0.934 88 K CB 0.685 33.186 32.500 0.001 0.000 1.027 88 K HN 0.310 nan 8.250 nan 0.000 0.478 89 V N 0.932 120.841 119.914 -0.008 0.000 3.078 89 V HA 0.609 4.728 4.120 -0.003 0.000 0.311 89 V C -0.588 175.500 176.094 -0.009 0.000 1.138 89 V CA -1.093 61.204 62.300 -0.005 0.000 1.007 89 V CB 1.972 33.793 31.823 -0.004 0.000 1.045 89 V HN 0.566 nan 8.190 nan 0.000 0.432 90 I N 3.844 124.412 120.570 -0.003 0.000 2.411 90 I HA 0.449 4.617 4.170 -0.003 0.000 0.284 90 I C -2.408 173.712 176.117 0.005 0.000 1.012 90 I CA -2.030 59.269 61.300 -0.002 0.000 1.119 90 I CB 2.619 40.620 38.000 0.002 0.000 1.261 90 I HN 0.545 nan 8.210 nan 0.000 0.448 91 P HA 0.169 nan 4.420 nan 0.000 0.270 91 P C -1.094 176.219 177.300 0.022 0.000 1.223 91 P CA -0.075 63.032 63.100 0.013 0.000 0.785 91 P CB 1.029 32.738 31.700 0.015 0.000 0.923 92 L N 1.126 122.361 121.223 0.019 0.000 2.356 92 L HA 0.435 4.774 4.340 -0.003 0.000 0.277 92 L C 1.525 178.398 176.870 0.006 0.000 0.996 92 L CA -0.862 53.991 54.840 0.021 0.000 0.822 92 L CB 1.686 43.754 42.059 0.015 0.000 1.256 92 L HN 0.314 nan 8.230 nan 0.000 0.413 93 A N 4.276 127.105 122.820 0.015 0.000 1.972 93 A HA 0.072 4.390 4.320 -0.003 0.000 0.219 93 A C 0.859 178.401 177.584 -0.070 0.000 1.169 93 A CA 1.121 53.133 52.037 -0.042 0.000 0.635 93 A CB -0.072 18.904 19.000 -0.039 0.000 0.810 93 A HN 0.465 nan 8.150 nan 0.000 0.446 94 I N 0.759 121.311 120.570 -0.030 0.000 2.410 94 I HA 0.314 4.482 4.170 -0.003 0.000 0.286 94 I C -2.513 173.582 176.117 -0.038 0.000 1.009 94 I CA -2.676 58.596 61.300 -0.046 0.000 1.111 94 I CB 1.510 39.516 38.000 0.011 0.000 1.262 94 I HN 0.051 nan 8.210 nan 0.000 0.443 95 P HA 0.202 nan 4.420 nan 0.000 0.289 95 P C -0.982 176.295 177.300 -0.038 0.000 1.299 95 P CA -0.450 62.622 63.100 -0.047 0.000 0.766 95 P CB 1.315 32.977 31.700 -0.064 0.000 1.226 96 Q N -0.410 119.374 119.800 -0.027 0.000 3.412 96 Q HA 0.222 4.560 4.340 -0.003 0.000 0.219 96 Q C 0.759 176.746 176.000 -0.022 0.000 0.913 96 Q CA -0.420 55.373 55.803 -0.017 0.000 0.722 96 Q CB -0.193 28.549 28.738 0.006 0.000 1.385 96 Q HN 0.572 nan 8.270 nan 0.000 0.461 97 C N 0.351 119.629 119.300 -0.037 0.000 2.419 97 C HA 0.248 4.706 4.460 -0.003 0.000 0.281 97 C C 1.753 176.724 174.990 -0.032 0.000 1.336 97 C CA 0.905 59.898 59.018 -0.042 0.000 1.770 97 C CB -1.177 26.530 27.740 -0.055 0.000 1.929 97 C HN 1.057 nan 8.230 nan 0.000 0.509 98 G N 0.712 109.498 108.800 -0.022 0.000 2.189 98 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.267 98 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.267 98 G C 0.697 175.587 174.900 -0.017 0.000 0.975 98 G CA 0.870 45.962 45.100 -0.013 0.000 0.644 98 G HN 0.697 nan 8.290 nan 0.000 0.537 99 K N -0.478 119.906 120.400 -0.026 0.000 2.438 99 K HA 0.308 4.626 4.320 -0.003 0.000 0.206 99 K C 1.210 177.794 176.600 -0.026 0.000 1.081 99 K CA 0.325 56.596 56.287 -0.027 0.000 1.053 99 K CB 0.620 33.098 32.500 -0.037 0.000 0.908 99 K HN 0.655 nan 8.250 nan 0.000 0.556 100 C N -0.669 118.615 119.300 -0.026 0.000 2.335 100 C HA 0.421 4.880 4.460 -0.003 0.000 0.363 100 C C 1.925 176.907 174.990 -0.013 0.000 1.198 100 C CA -0.989 58.014 59.018 -0.024 0.000 2.279 100 C CB 1.781 29.500 27.740 -0.034 0.000 2.334 100 C HN 0.488 nan 8.230 nan 0.000 0.559 101 R N 0.261 120.755 120.500 -0.010 0.000 2.096 101 R HA -0.135 4.203 4.340 -0.003 0.000 0.240 101 R C 1.751 178.054 176.300 0.004 0.000 1.139 101 R CA 2.066 58.165 56.100 -0.002 0.000 0.952 101 R CB -0.193 30.107 30.300 0.001 0.000 0.854 101 R HN 0.836 nan 8.270 nan 0.000 0.436 102 I N 0.543 121.117 120.570 0.007 0.000 2.252 102 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 102 I C 2.508 178.634 176.117 0.015 0.000 1.102 102 I CA 0.818 62.129 61.300 0.019 0.000 1.385 102 I CB -1.370 36.651 38.000 0.035 0.000 1.064 102 I HN 0.353 nan 8.210 nan 0.000 0.414 103 C N 0.849 120.151 119.300 0.004 0.000 2.422 103 C HA -0.132 4.327 4.460 -0.003 0.000 0.279 103 C C 2.565 177.561 174.990 0.009 0.000 1.305 103 C CA 0.707 59.728 59.018 0.005 0.000 1.757 103 C CB -0.877 26.858 27.740 -0.007 0.000 1.962 103 C HN 0.431 nan 8.230 nan 0.000 0.499 104 K N 0.387 120.791 120.400 0.006 0.000 2.459 104 K HA 0.003 4.322 4.320 -0.003 0.000 0.193 104 K C 0.533 177.139 176.600 0.010 0.000 1.030 104 K CA 0.091 56.382 56.287 0.007 0.000 1.026 104 K CB -0.094 32.407 32.500 0.002 0.000 0.809 104 K HN 0.370 nan 8.250 nan 0.000 0.504 105 N N 2.107 120.815 118.700 0.013 0.000 2.420 105 N HA 0.047 4.786 4.740 -0.003 0.000 0.249 105 N C -1.888 173.633 175.510 0.018 0.000 1.033 105 N CA -1.932 51.127 53.050 0.014 0.000 0.944 105 N CB 1.253 39.749 38.487 0.014 0.000 1.113 105 N HN -0.097 nan 8.380 nan 0.000 0.502 106 P HA -0.097 nan 4.420 nan 0.000 0.223 106 P C -0.175 177.138 177.300 0.021 0.000 1.144 106 P CA 1.225 64.338 63.100 0.023 0.000 0.783 106 P CB 0.431 32.144 31.700 0.021 0.000 0.771 107 E N -0.053 120.156 120.200 0.014 0.000 2.585 107 E HA 0.163 4.511 4.350 -0.003 0.000 0.206 107 E C -0.019 176.582 176.600 0.002 0.000 1.007 107 E CA -0.181 56.221 56.400 0.004 0.000 1.028 107 E CB 0.445 30.144 29.700 -0.001 0.000 1.087 107 E HN 0.284 nan 8.360 nan 0.000 0.455 108 S N 0.329 116.038 115.700 0.015 0.000 2.579 108 S HA 0.344 4.812 4.470 -0.003 0.000 0.272 108 S C 0.059 174.687 174.600 0.047 0.000 1.141 108 S CA -0.999 57.216 58.200 0.025 0.000 0.843 108 S CB 1.156 64.375 63.200 0.031 0.000 1.122 108 S HN 0.180 nan 8.310 nan 0.000 0.468 109 N N -0.594 118.150 118.700 0.073 0.000 2.113 109 N HA -0.019 4.720 4.740 -0.003 0.000 0.223 109 N C -0.560 175.023 175.510 0.122 0.000 1.310 109 N CA -0.124 52.980 53.050 0.089 0.000 0.896 109 N CB -0.165 38.379 38.487 0.096 0.000 1.097 109 N HN 0.634 nan 8.380 nan 0.000 0.507 110 Y N 3.030 123.324 120.300 -0.010 0.000 2.604 110 Y HA 0.198 4.747 4.550 -0.002 0.000 0.341 110 Y C 0.632 176.522 175.900 -0.018 0.000 1.249 110 Y CA -1.031 57.059 58.100 -0.017 0.000 1.926 110 Y CB -0.922 37.522 38.460 -0.026 0.000 1.941 110 Y HN 0.230 nan 8.280 nan 0.000 0.426 111 C N 4.917 124.129 119.300 -0.148 0.000 2.641 111 C HA -0.039 4.420 4.460 -0.003 0.000 0.412 111 C C 1.972 176.799 174.990 -0.271 0.000 1.312 111 C CA -0.281 58.641 59.018 -0.160 0.000 1.838 111 C CB -0.543 27.128 27.740 -0.116 0.000 2.682 111 C HN 0.969 nan 8.230 nan 0.000 0.627 112 L N 3.636 124.759 121.223 -0.166 0.000 2.362 112 L HA -0.033 4.305 4.340 -0.003 0.000 0.219 112 L C 2.165 178.939 176.870 -0.160 0.000 1.134 112 L CA 1.044 55.791 54.840 -0.156 0.000 0.807 112 L CB -0.503 41.507 42.059 -0.083 0.000 0.927 112 L HN 0.716 nan 8.230 nan 0.000 0.447 113 K N 0.811 121.120 120.400 -0.151 0.000 2.487 113 K HA 0.009 4.328 4.320 -0.003 0.000 0.192 113 K C 0.303 176.810 176.600 -0.155 0.000 1.027 113 K CA -0.072 56.138 56.287 -0.128 0.000 1.054 113 K CB -0.836 31.604 32.500 -0.101 0.000 0.824 113 K HN 0.507 nan 8.250 nan 0.000 0.510 114 N N 0.691 119.250 118.700 -0.236 0.000 2.395 114 N HA -0.100 4.638 4.740 -0.003 0.000 0.246 114 N C -0.025 175.375 175.510 -0.184 0.000 1.246 114 N CA 0.163 53.055 53.050 -0.264 0.000 0.879 114 N CB 0.580 38.764 38.487 -0.504 0.000 1.098 114 N HN -0.201 nan 8.380 nan 0.000 0.444 115 D N 1.141 121.453 120.400 -0.146 0.000 2.525 115 D HA 0.166 4.805 4.640 -0.003 0.000 0.229 115 D C 0.449 176.702 176.300 -0.079 0.000 1.202 115 D CA -0.176 53.765 54.000 -0.098 0.000 0.828 115 D CB 0.172 40.920 40.800 -0.087 0.000 1.008 115 D HN 0.414 nan 8.370 nan 0.000 0.493 116 V N -0.740 119.134 119.914 -0.067 0.000 2.492 116 V HA -0.064 4.055 4.120 -0.003 0.000 0.241 116 V C 2.337 178.472 176.094 0.067 0.000 1.041 116 V CA 0.906 63.213 62.300 0.013 0.000 1.057 116 V CB -0.283 31.600 31.823 0.101 0.000 0.711 116 V HN 0.173 nan 8.190 nan 0.000 0.468 117 S N 0.269 116.023 115.700 0.091 0.000 2.359 117 S HA -0.172 4.296 4.470 -0.003 0.000 0.224 117 S C 1.250 175.877 174.600 0.045 0.000 1.035 117 S CA 1.611 59.869 58.200 0.098 0.000 1.018 117 S CB -0.266 62.996 63.200 0.102 0.000 0.876 117 S HN 0.672 nan 8.310 nan 0.000 0.448 118 N N 0.980 119.692 118.700 0.020 0.000 2.752 118 N HA 0.170 4.908 4.740 -0.003 0.000 0.260 118 N C -3.184 172.332 175.510 0.010 0.000 1.562 118 N CA -1.481 51.577 53.050 0.014 0.000 0.788 118 N CB 1.061 39.553 38.487 0.008 0.000 1.192 118 N HN 0.080 nan 8.380 nan 0.000 0.503 119 P HA -0.062 nan 4.420 nan 0.000 0.256 119 P C 0.032 177.346 177.300 0.023 0.000 1.173 119 P CA 0.393 63.507 63.100 0.023 0.000 0.768 119 P CB 1.056 32.785 31.700 0.049 0.000 0.758 120 Q N 2.437 122.256 119.800 0.031 0.000 2.396 120 Q HA 0.124 4.462 4.340 -0.003 0.000 0.220 120 Q C 1.480 177.550 176.000 0.117 0.000 0.900 120 Q CA 0.952 56.786 55.803 0.052 0.000 0.925 120 Q CB -0.036 28.726 28.738 0.041 0.000 1.065 120 Q HN 0.794 nan 8.270 nan 0.000 0.535 121 G N 2.604 111.487 108.800 0.139 0.000 2.256 121 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.272 121 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.272 121 G C 0.214 175.325 174.900 0.351 0.000 1.076 121 G CA 0.798 46.065 45.100 0.279 0.000 0.882 121 G HN 0.454 nan 8.290 nan 0.000 0.497 122 T N -3.150 111.482 114.554 0.129 0.000 2.778 122 T HA 0.775 5.124 4.350 -0.003 0.000 0.293 122 T C 0.278 174.830 174.700 -0.247 0.000 1.144 122 T CA -1.057 60.994 62.100 -0.081 0.000 1.010 122 T CB 2.066 70.910 68.868 -0.040 0.000 1.325 122 T HN 0.473 nan 8.240 nan 0.000 0.515 123 L N 0.888 121.867 121.223 -0.406 0.000 2.454 123 L HA 0.353 4.691 4.340 -0.003 0.000 0.256 123 L C 2.085 178.859 176.870 -0.161 0.000 1.136 123 L CA -0.802 53.856 54.840 -0.304 0.000 0.804 123 L CB 0.521 42.380 42.059 -0.332 0.000 1.181 123 L HN 0.860 nan 8.230 nan 0.000 0.469 124 Q N 0.289 120.019 119.800 -0.117 0.000 2.308 124 Q HA -0.214 4.124 4.340 -0.003 0.000 0.209 124 Q C 0.946 176.901 176.000 -0.074 0.000 0.985 124 Q CA 1.536 57.288 55.803 -0.086 0.000 0.881 124 Q CB -0.090 28.604 28.738 -0.075 0.000 0.917 124 Q HN 0.636 nan 8.270 nan 0.000 0.443 125 D N -1.315 119.037 120.400 -0.080 0.000 2.349 125 D HA -0.001 4.638 4.640 -0.003 0.000 0.224 125 D C 1.006 177.272 176.300 -0.058 0.000 1.029 125 D CA 0.836 54.799 54.000 -0.062 0.000 0.879 125 D CB 0.062 40.829 40.800 -0.055 0.000 0.906 125 D HN 0.268 nan 8.370 nan 0.000 0.528 126 G N 0.341 109.101 108.800 -0.067 0.000 2.136 126 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.242 126 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.242 126 G C 0.361 175.231 174.900 -0.051 0.000 0.989 126 G CA 0.664 45.735 45.100 -0.048 0.000 0.682 126 G HN 0.823 nan 8.290 nan 0.000 0.522 127 T N -2.936 111.564 114.554 -0.089 0.000 2.864 127 T HA 0.793 5.142 4.350 -0.003 0.000 0.289 127 T C -0.282 174.324 174.700 -0.157 0.000 1.082 127 T CA 0.162 62.208 62.100 -0.089 0.000 1.009 127 T CB 2.253 71.078 68.868 -0.071 0.000 1.234 127 T HN 1.087 nan 8.240 nan 0.000 0.526 128 S N -0.961 114.681 115.700 -0.097 0.000 2.532 128 S HA 0.509 4.978 4.470 -0.003 0.000 0.301 128 S C 0.465 175.060 174.600 -0.008 0.000 1.083 128 S CA -0.921 57.255 58.200 -0.040 0.000 1.025 128 S CB 1.051 64.298 63.200 0.078 0.000 1.056 128 S HN 0.655 nan 8.310 nan 0.000 0.494 129 R N 1.867 122.386 120.500 0.031 0.000 2.362 129 R HA 0.230 4.568 4.340 -0.003 0.000 0.227 129 R C -0.812 175.374 176.300 -0.190 0.000 0.905 129 R CA 0.226 56.232 56.100 -0.158 0.000 1.067 129 R CB -0.276 29.853 30.300 -0.286 0.000 1.078 129 R HN 0.481 nan 8.270 nan 0.000 0.516 130 F N 0.406 120.413 119.950 0.094 0.000 2.422 130 F HA 0.449 4.974 4.527 -0.003 0.000 0.333 130 F C 0.557 176.366 175.800 0.016 0.000 1.095 130 F CA -0.646 57.358 58.000 0.008 0.000 1.038 130 F CB 1.744 40.695 39.000 -0.081 0.000 1.156 130 F HN -0.348 nan 8.300 nan 0.000 0.483 131 T N 1.548 116.246 114.554 0.241 0.000 2.952 131 T HA 0.483 4.831 4.350 -0.003 0.000 0.305 131 T C -1.750 173.040 174.700 0.150 0.000 1.064 131 T CA -0.640 61.553 62.100 0.156 0.000 1.008 131 T CB 1.632 70.573 68.868 0.121 0.000 1.078 131 T HN 0.789 nan 8.240 nan 0.000 0.459 132 C N 4.220 123.621 119.300 0.168 0.000 2.833 132 C HA 0.633 5.091 4.460 -0.003 0.000 0.383 132 C C 0.186 175.362 174.990 0.311 0.000 1.058 132 C CA -0.408 58.739 59.018 0.216 0.000 1.259 132 C CB -0.586 27.273 27.740 0.199 0.000 1.726 132 C HN 1.114 nan 8.230 nan 0.000 0.484 133 R N 3.383 124.011 120.500 0.214 0.000 3.407 133 R HA -0.149 4.189 4.340 -0.003 0.000 0.277 133 R C 0.534 176.913 176.300 0.132 0.000 1.119 133 R CA 0.754 56.948 56.100 0.156 0.000 0.750 133 R CB -1.297 29.083 30.300 0.133 0.000 1.258 133 R HN 0.989 nan 8.270 nan 0.000 0.432 134 R N -1.411 119.161 120.500 0.120 0.000 3.641 134 R HA -0.214 4.125 4.340 -0.003 0.000 0.286 134 R C -0.844 175.522 176.300 0.111 0.000 1.153 134 R CA 1.783 57.940 56.100 0.095 0.000 0.775 134 R CB -1.003 29.337 30.300 0.067 0.000 1.215 134 R HN 0.387 nan 8.270 nan 0.000 0.474 135 K N 0.275 120.768 120.400 0.155 0.000 2.482 135 K HA 0.343 4.662 4.320 -0.003 0.000 0.251 135 K C -2.638 174.046 176.600 0.141 0.000 0.936 135 K CA -2.143 54.242 56.287 0.163 0.000 0.791 135 K CB 2.780 35.430 32.500 0.250 0.000 1.213 135 K HN -0.215 nan 8.250 nan 0.000 0.428 136 P HA 0.108 nan 4.420 nan 0.000 0.271 136 P C -0.487 176.819 177.300 0.011 0.000 1.226 136 P CA -0.124 63.004 63.100 0.046 0.000 0.765 136 P CB 0.509 32.206 31.700 -0.004 0.000 0.835 137 I N 3.653 124.248 120.570 0.042 0.000 2.437 137 I HA 0.278 4.446 4.170 -0.003 0.000 0.298 137 I C 1.145 177.316 176.117 0.091 0.000 0.984 137 I CA -0.880 60.426 61.300 0.010 0.000 1.214 137 I CB 0.299 38.267 38.000 -0.054 0.000 1.365 137 I HN 0.415 nan 8.210 nan 0.000 0.469 138 H N 3.947 123.107 119.070 0.151 0.000 2.603 138 H HA 0.291 4.845 4.556 -0.003 0.000 0.370 138 H C 0.049 175.579 175.328 0.337 0.000 1.225 138 H CA 0.130 56.328 56.048 0.249 0.000 1.410 138 H CB 0.694 30.561 29.762 0.176 0.000 1.495 138 H HN 0.425 nan 8.280 nan 0.000 0.602 139 H N 0.650 119.953 119.070 0.387 0.000 2.508 139 H HA 0.202 4.756 4.556 -0.003 0.000 0.344 139 H C -0.918 174.624 175.328 0.358 0.000 1.192 139 H CA -0.487 55.783 56.048 0.371 0.000 1.290 139 H CB 1.546 31.443 29.762 0.225 0.000 1.571 139 H HN 0.413 nan 8.280 nan 0.000 0.555 140 F N 1.640 121.744 119.950 0.257 0.000 2.518 140 F HA 0.188 4.713 4.527 -0.003 0.000 0.323 140 F C 0.164 176.036 175.800 0.120 0.000 1.129 140 F CA -0.683 57.407 58.000 0.150 0.000 0.920 140 F CB 0.620 39.681 39.000 0.102 0.000 1.160 140 F HN 0.545 nan 8.300 nan 0.000 0.440 141 L N 6.194 127.050 121.223 -0.611 0.000 3.976 141 L HA -0.334 4.005 4.340 -0.003 0.000 0.418 141 L C 1.278 178.047 176.870 -0.169 0.000 1.177 141 L CA 0.918 55.462 54.840 -0.494 0.000 0.968 141 L CB -1.862 39.780 42.059 -0.695 0.000 1.933 141 L HN 1.205 nan 8.230 nan 0.000 0.976 142 G N 0.126 108.905 108.800 -0.034 0.000 2.270 142 G HA2 -0.403 3.556 3.960 -0.003 0.000 0.268 142 G HA3 -0.403 3.556 3.960 -0.003 0.000 0.268 142 G C 0.723 175.697 174.900 0.123 0.000 0.982 142 G CA 1.060 46.183 45.100 0.038 0.000 0.628 142 G HN 0.809 nan 8.290 nan 0.000 0.544 143 I N -3.173 117.462 120.570 0.108 0.000 3.939 143 I HA 0.447 4.616 4.170 -0.003 0.000 0.313 143 I C 1.088 177.316 176.117 0.185 0.000 1.274 143 I CA 0.575 61.953 61.300 0.130 0.000 1.301 143 I CB -0.105 37.935 38.000 0.067 0.000 1.105 143 I HN 0.128 nan 8.210 nan 0.000 0.427 144 S N 2.833 118.668 115.700 0.225 0.000 3.254 144 S HA -0.163 4.305 4.470 -0.003 0.000 0.327 144 S C 1.073 175.740 174.600 0.112 0.000 0.892 144 S CA 1.013 59.339 58.200 0.211 0.000 1.357 144 S CB -1.240 62.127 63.200 0.277 0.000 1.022 144 S HN 0.838 nan 8.310 nan 0.000 0.524 145 T N -1.827 112.746 114.554 0.032 0.000 3.144 145 T HA 0.262 4.611 4.350 -0.003 0.000 0.249 145 T C 0.386 175.194 174.700 0.179 0.000 1.089 145 T CA -0.190 61.921 62.100 0.018 0.000 0.989 145 T CB -0.360 68.503 68.868 -0.009 0.000 0.992 145 T HN 0.587 nan 8.240 nan 0.000 0.540 146 F N 2.214 122.230 119.950 0.109 0.000 2.954 146 F HA 0.463 4.989 4.527 -0.003 0.000 0.300 146 F C 0.930 176.810 175.800 0.133 0.000 1.206 146 F CA -0.813 57.320 58.000 0.222 0.000 1.345 146 F CB 0.088 39.144 39.000 0.094 0.000 1.206 146 F HN 0.226 nan 8.300 nan 0.000 0.537 147 S N -0.374 115.369 115.700 0.070 0.000 2.556 147 S HA 0.212 4.680 4.470 -0.003 0.000 0.271 147 S C 0.474 174.822 174.600 -0.421 0.000 1.135 147 S CA -0.613 57.501 58.200 -0.144 0.000 0.858 147 S CB 1.900 65.006 63.200 -0.156 0.000 1.114 147 S HN 0.398 nan 8.310 nan 0.000 0.468 148 Q N 0.934 120.489 119.800 -0.409 0.000 2.224 148 Q HA 0.032 4.370 4.340 -0.003 0.000 0.203 148 Q C -0.678 174.811 176.000 -0.852 0.000 0.970 148 Q CA 1.254 56.656 55.803 -0.668 0.000 0.865 148 Q CB 0.090 28.557 28.738 -0.451 0.000 0.922 148 Q HN 0.664 nan 8.270 nan 0.000 0.445 149 Y N -1.011 119.203 120.300 -0.144 0.000 2.386 149 Y HA 0.384 4.932 4.550 -0.003 0.000 0.334 149 Y C -0.445 175.497 175.900 0.071 0.000 1.002 149 Y CA -0.831 57.238 58.100 -0.052 0.000 1.068 149 Y CB 2.499 40.962 38.460 0.004 0.000 1.203 149 Y HN -0.323 nan 8.280 nan 0.000 0.443 150 T N 2.972 117.658 114.554 0.221 0.000 2.916 150 T HA 0.577 4.925 4.350 -0.003 0.000 0.298 150 T C -1.634 173.150 174.700 0.140 0.000 1.031 150 T CA -0.527 61.734 62.100 0.269 0.000 0.993 150 T CB 0.990 70.000 68.868 0.238 0.000 1.045 150 T HN 0.323 nan 8.240 nan 0.000 0.454 151 V N 6.082 126.032 119.914 0.060 0.000 2.364 151 V HA 0.590 4.709 4.120 -0.003 0.000 0.272 151 V C 0.547 176.670 176.094 0.049 0.000 1.036 151 V CA -0.388 61.921 62.300 0.014 0.000 0.880 151 V CB 0.860 32.649 31.823 -0.057 0.000 0.991 151 V HN 0.784 nan 8.190 nan 0.000 0.460 152 V N 1.765 121.702 119.914 0.039 0.000 3.204 152 V HA 0.706 4.824 4.120 -0.003 0.000 0.316 152 V C -0.313 175.783 176.094 0.004 0.000 1.160 152 V CA -0.996 61.326 62.300 0.036 0.000 1.044 152 V CB 2.109 33.956 31.823 0.041 0.000 1.136 152 V HN 0.641 nan 8.190 nan 0.000 0.455 153 D N 0.365 120.761 120.400 -0.006 0.000 2.283 153 D HA 0.198 4.837 4.640 -0.003 0.000 0.248 153 D C 0.787 177.091 176.300 0.007 0.000 1.072 153 D CA 0.052 54.047 54.000 -0.008 0.000 0.929 153 D CB 2.209 42.993 40.800 -0.027 0.000 1.182 153 D HN 0.909 nan 8.370 nan 0.000 0.433 154 E N 1.105 121.320 120.200 0.026 0.000 2.118 154 E HA -0.232 4.117 4.350 -0.003 0.000 0.195 154 E C 1.118 177.728 176.600 0.018 0.000 0.992 154 E CA 1.167 57.587 56.400 0.033 0.000 0.804 154 E CB 0.120 29.865 29.700 0.075 0.000 0.741 154 E HN 0.400 nan 8.360 nan 0.000 0.458 155 N N 0.081 118.783 118.700 0.003 0.000 2.521 155 N HA -0.032 4.706 4.740 -0.003 0.000 0.188 155 N C 0.277 175.782 175.510 -0.010 0.000 1.146 155 N CA 0.857 53.903 53.050 -0.007 0.000 0.893 155 N CB 0.428 38.901 38.487 -0.024 0.000 0.975 155 N HN 0.107 nan 8.380 nan 0.000 0.451 156 A N -0.153 122.662 122.820 -0.007 0.000 2.911 156 A HA 0.590 4.909 4.320 -0.003 0.000 0.304 156 A C -0.501 177.085 177.584 0.004 0.000 1.144 156 A CA -0.562 51.471 52.037 -0.007 0.000 0.988 156 A CB 0.097 19.088 19.000 -0.015 0.000 1.141 156 A HN 0.153 nan 8.150 nan 0.000 0.552 157 V N -0.346 119.573 119.914 0.007 0.000 2.823 157 V HA 0.664 4.782 4.120 -0.003 0.000 0.296 157 V C -1.130 174.970 176.094 0.010 0.000 1.250 157 V CA 0.048 62.353 62.300 0.009 0.000 0.939 157 V CB 1.634 33.463 31.823 0.009 0.000 1.062 157 V HN 1.003 nan 8.190 nan 0.000 0.433 158 A N 6.022 128.847 122.820 0.009 0.000 2.330 158 A HA 0.765 5.084 4.320 -0.003 0.000 0.327 158 A C -0.434 177.155 177.584 0.008 0.000 1.155 158 A CA -0.725 51.318 52.037 0.010 0.000 0.803 158 A CB 1.405 20.412 19.000 0.011 0.000 1.208 158 A HN 0.821 nan 8.150 nan 0.000 0.477 159 K N 2.550 122.955 120.400 0.008 0.000 2.276 159 K HA 0.487 4.805 4.320 -0.003 0.000 0.283 159 K C -0.532 176.073 176.600 0.008 0.000 1.044 159 K CA -0.091 56.200 56.287 0.007 0.000 0.944 159 K CB 0.240 32.744 32.500 0.006 0.000 1.012 159 K HN 0.707 nan 8.250 nan 0.000 0.472 160 I N -0.776 119.798 120.570 0.007 0.000 3.170 160 I HA 0.368 4.536 4.170 -0.003 0.000 0.312 160 I C -0.098 176.024 176.117 0.009 0.000 1.085 160 I CA -1.174 60.132 61.300 0.010 0.000 0.999 160 I CB 1.181 39.189 38.000 0.013 0.000 1.233 160 I HN 0.404 nan 8.210 nan 0.000 0.467 161 D N 1.837 122.244 120.400 0.012 0.000 2.586 161 D HA 0.028 4.666 4.640 -0.003 0.000 0.234 161 D C 1.051 177.355 176.300 0.007 0.000 1.132 161 D CA 0.716 54.720 54.000 0.007 0.000 0.860 161 D CB 1.578 42.383 40.800 0.008 0.000 1.159 161 D HN 0.728 nan 8.370 nan 0.000 0.490 162 A N 3.826 126.647 122.820 0.002 0.000 2.121 162 A HA 0.015 4.334 4.320 -0.003 0.000 0.218 162 A C 1.814 179.398 177.584 0.000 0.000 1.154 162 A CA 1.494 53.532 52.037 0.001 0.000 0.679 162 A CB -0.072 18.927 19.000 -0.002 0.000 0.795 162 A HN 0.586 nan 8.150 nan 0.000 0.458 163 A N -0.481 122.338 122.820 -0.002 0.000 2.307 163 A HA 0.408 4.726 4.320 -0.003 0.000 0.218 163 A C 0.888 178.475 177.584 0.005 0.000 1.228 163 A CA 0.039 52.072 52.037 -0.006 0.000 0.857 163 A CB -0.278 18.711 19.000 -0.019 0.000 0.897 163 A HN 0.244 nan 8.150 nan 0.000 0.495 164 S N 3.046 118.758 115.700 0.021 0.000 2.498 164 S HA 0.277 4.745 4.470 -0.003 0.000 0.281 164 S C -2.466 172.169 174.600 0.058 0.000 1.265 164 S CA -0.567 57.664 58.200 0.052 0.000 1.071 164 S CB 0.393 63.625 63.200 0.052 0.000 0.894 164 S HN 0.356 nan 8.310 nan 0.000 0.491 165 P HA 0.111 nan 4.420 nan 0.000 0.268 165 P C 0.618 177.956 177.300 0.063 0.000 1.485 165 P CA -0.116 63.034 63.100 0.085 0.000 1.102 165 P CB 0.110 31.890 31.700 0.133 0.000 1.501 166 L N 2.315 123.559 121.223 0.035 0.000 2.189 166 L HA -0.203 4.136 4.340 -0.003 0.000 0.214 166 L C 2.461 179.342 176.870 0.018 0.000 1.097 166 L CA 1.545 56.396 54.840 0.019 0.000 0.764 166 L CB -0.753 41.315 42.059 0.014 0.000 0.900 166 L HN 0.357 nan 8.230 nan 0.000 0.436 167 E N 0.850 121.066 120.200 0.026 0.000 2.418 167 E HA -0.180 4.168 4.350 -0.003 0.000 0.197 167 E C 1.461 178.060 176.600 -0.001 0.000 1.026 167 E CA 1.026 57.441 56.400 0.024 0.000 0.862 167 E CB 0.128 29.846 29.700 0.030 0.000 0.799 167 E HN 0.520 nan 8.360 nan 0.000 0.518 168 K N 0.373 120.759 120.400 -0.024 0.000 2.325 168 K HA 0.072 4.390 4.320 -0.003 0.000 0.203 168 K C 2.180 178.638 176.600 -0.235 0.000 1.128 168 K CA 0.823 57.045 56.287 -0.108 0.000 0.931 168 K CB 0.375 32.830 32.500 -0.075 0.000 1.125 168 K HN 0.072 nan 8.250 nan 0.000 0.487 169 V N 0.814 120.599 119.914 -0.216 0.000 3.026 169 V HA -0.214 3.904 4.120 -0.003 0.000 0.265 169 V C 2.379 178.403 176.094 -0.116 0.000 1.121 169 V CA 1.381 63.543 62.300 -0.231 0.000 1.142 169 V CB -1.826 29.936 31.823 -0.103 0.000 0.730 169 V HN 0.437 nan 8.190 nan 0.000 0.503 170 C N -0.219 119.039 119.300 -0.070 0.000 2.411 170 C HA -0.048 4.411 4.460 -0.003 0.000 0.279 170 C C 2.472 177.445 174.990 -0.027 0.000 1.288 170 C CA 0.551 59.552 59.018 -0.029 0.000 1.764 170 C CB -1.823 25.918 27.740 0.002 0.000 1.974 170 C HN 0.559 nan 8.230 nan 0.000 0.498 171 L N 0.724 121.917 121.223 -0.050 0.000 2.265 171 L HA -0.051 4.288 4.340 -0.003 0.000 0.215 171 L C 2.599 179.490 176.870 0.036 0.000 1.117 171 L CA 1.440 56.272 54.840 -0.013 0.000 0.782 171 L CB -0.566 41.474 42.059 -0.033 0.000 0.914 171 L HN 0.382 nan 8.230 nan 0.000 0.441 172 I N -0.196 120.374 120.570 0.001 0.000 3.291 172 I HA -0.098 4.071 4.170 -0.003 0.000 0.279 172 I C 2.390 178.534 176.117 0.043 0.000 1.294 172 I CA 0.678 62.012 61.300 0.057 0.000 1.428 172 I CB -0.459 37.551 38.000 0.017 0.000 1.070 172 I HN 0.215 nan 8.210 nan 0.000 0.478 173 G N -0.343 108.478 108.800 0.034 0.000 2.484 173 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.218 173 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.218 173 G C 1.291 176.244 174.900 0.088 0.000 1.130 173 G CA 1.018 46.146 45.100 0.046 0.000 0.784 173 G HN 0.508 nan 8.290 nan 0.000 0.543 174 C N -2.362 116.998 119.300 0.100 0.000 3.251 174 C HA 0.492 4.951 4.460 -0.003 0.000 0.224 174 C C 2.860 177.921 174.990 0.117 0.000 2.525 174 C CA 1.599 60.702 59.018 0.142 0.000 1.189 174 C CB -0.417 27.470 27.740 0.245 0.000 1.338 174 C HN 0.425 nan 8.230 nan 0.000 0.697 175 G N 1.098 109.965 108.800 0.111 0.000 2.764 175 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.219 175 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.219 175 G C 1.368 176.317 174.900 0.082 0.000 1.259 175 G CA 1.805 46.963 45.100 0.096 0.000 0.793 175 G HN 0.730 nan 8.290 nan 0.000 0.633 176 F N 1.873 121.804 119.950 -0.031 0.000 2.095 176 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 176 F C 3.054 178.837 175.800 -0.029 0.000 1.104 176 F CA 2.187 60.138 58.000 -0.082 0.000 1.232 176 F CB -0.257 38.616 39.000 -0.211 0.000 0.987 176 F HN 0.184 nan 8.300 nan 0.000 0.475 177 S N -0.151 115.468 115.700 -0.135 0.000 2.359 177 S HA -0.216 4.252 4.470 -0.003 0.000 0.224 177 S C 1.902 176.553 174.600 0.085 0.000 1.035 177 S CA 1.836 59.994 58.200 -0.070 0.000 1.018 177 S CB -0.842 62.376 63.200 0.029 0.000 0.876 177 S HN 0.506 nan 8.310 nan 0.000 0.448 178 T N 1.728 116.315 114.554 0.054 0.000 2.622 178 T HA -0.081 4.268 4.350 -0.003 0.000 0.266 178 T C 2.114 176.802 174.700 -0.020 0.000 1.047 178 T CA 1.492 63.623 62.100 0.053 0.000 1.159 178 T CB -1.094 67.812 68.868 0.063 0.000 0.863 178 T HN 0.546 nan 8.240 nan 0.000 0.422 179 G N -0.313 108.443 108.800 -0.073 0.000 2.446 179 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.217 179 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.217 179 G C 1.427 176.203 174.900 -0.206 0.000 1.168 179 G CA 0.903 45.931 45.100 -0.120 0.000 0.771 179 G HN 0.551 nan 8.290 nan 0.000 0.551 180 Y N 1.722 121.736 120.300 -0.476 0.000 2.200 180 Y HA 0.000 4.549 4.550 -0.002 0.000 0.290 180 Y C 2.848 178.598 175.900 -0.250 0.000 1.137 180 Y CA 1.631 59.435 58.100 -0.494 0.000 1.163 180 Y CB -0.327 37.504 38.460 -1.048 0.000 0.988 180 Y HN 0.156 nan 8.280 nan 0.000 0.518 181 G N -1.187 107.598 108.800 -0.025 0.000 2.418 181 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.217 181 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.217 181 G C 1.818 176.555 174.900 -0.272 0.000 1.158 181 G CA 1.018 45.977 45.100 -0.235 0.000 0.771 181 G HN 0.424 nan 8.290 nan 0.000 0.545 182 S N 0.976 116.584 115.700 -0.153 0.000 2.387 182 S HA -0.095 4.373 4.470 -0.003 0.000 0.230 182 S C 2.663 177.291 174.600 0.047 0.000 1.035 182 S CA 1.386 59.572 58.200 -0.023 0.000 1.014 182 S CB -0.271 62.972 63.200 0.072 0.000 0.836 182 S HN 0.610 nan 8.310 nan 0.000 0.466 183 A N 0.564 123.271 122.820 -0.188 0.000 1.903 183 A HA 0.137 4.455 4.320 -0.003 0.000 0.213 183 A C 2.293 179.718 177.584 -0.265 0.000 1.185 183 A CA 0.889 52.786 52.037 -0.235 0.000 0.628 183 A CB -0.518 18.173 19.000 -0.514 0.000 0.830 183 A HN 0.331 nan 8.150 nan 0.000 0.446 184 V N 0.890 120.587 119.914 -0.362 0.000 2.256 184 V HA -0.165 3.953 4.120 -0.003 0.000 0.240 184 V C 2.245 178.210 176.094 -0.215 0.000 1.036 184 V CA 2.007 64.126 62.300 -0.301 0.000 1.008 184 V CB -0.967 30.664 31.823 -0.321 0.000 0.648 184 V HN 0.504 nan 8.190 nan 0.000 0.453 185 N N 0.527 119.069 118.700 -0.262 0.000 2.081 185 N HA -0.088 4.650 4.740 -0.003 0.000 0.191 185 N C 1.777 177.189 175.510 -0.163 0.000 1.053 185 N CA 1.636 54.539 53.050 -0.245 0.000 0.846 185 N CB -0.920 37.310 38.487 -0.428 0.000 1.032 185 N HN 0.294 nan 8.380 nan 0.000 0.431 186 V N 1.680 121.503 119.914 -0.152 0.000 2.216 186 V HA -0.184 3.934 4.120 -0.003 0.000 0.242 186 V C 2.455 178.529 176.094 -0.034 0.000 1.042 186 V CA 2.241 64.494 62.300 -0.077 0.000 0.991 186 V CB -1.302 30.491 31.823 -0.050 0.000 0.633 186 V HN 0.357 nan 8.190 nan 0.000 0.449 187 A N -1.547 121.271 122.820 -0.004 0.000 1.930 187 A HA -0.122 4.197 4.320 -0.003 0.000 0.217 187 A C 1.434 178.952 177.584 -0.112 0.000 1.175 187 A CA 1.343 53.373 52.037 -0.012 0.000 0.627 187 A CB -0.423 18.580 19.000 0.006 0.000 0.815 187 A HN 0.614 nan 8.150 nan 0.000 0.443 188 K N -0.934 119.357 120.400 -0.182 0.000 3.239 188 K HA -0.107 4.211 4.320 -0.003 0.000 0.270 188 K C -0.608 175.751 176.600 -0.402 0.000 1.049 188 K CA 0.270 56.440 56.287 -0.194 0.000 0.769 188 K CB -1.850 30.613 32.500 -0.061 0.000 1.305 188 K HN 0.263 nan 8.250 nan 0.000 0.469 189 V N 1.877 121.401 119.914 -0.651 0.000 2.584 189 V HA -0.079 4.039 4.120 -0.003 0.000 0.303 189 V C 1.241 177.129 176.094 -0.343 0.000 1.035 189 V CA 1.061 62.810 62.300 -0.919 0.000 1.172 189 V CB 0.662 32.180 31.823 -0.508 0.000 0.896 189 V HN 0.491 nan 8.190 nan 0.000 0.486 190 T N 4.567 119.060 114.554 -0.102 0.000 2.928 190 T HA 0.517 4.865 4.350 -0.003 0.000 0.284 190 T C -2.638 172.100 174.700 0.063 0.000 1.008 190 T CA -2.379 59.751 62.100 0.050 0.000 1.057 190 T CB 1.586 70.550 68.868 0.160 0.000 1.018 190 T HN 0.418 nan 8.240 nan 0.000 0.493 191 P HA 0.260 nan 4.420 nan 0.000 0.265 191 P C 1.142 178.477 177.300 0.057 0.000 1.193 191 P CA 1.193 64.317 63.100 0.040 0.000 0.765 191 P CB 0.150 31.869 31.700 0.031 0.000 0.823 192 G N 1.660 110.491 108.800 0.053 0.000 2.184 192 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.264 192 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.264 192 G C 0.431 175.375 174.900 0.073 0.000 0.975 192 G CA 0.378 45.510 45.100 0.053 0.000 0.642 192 G HN 0.773 nan 8.290 nan 0.000 0.536 193 S N -0.788 114.983 115.700 0.118 0.000 2.681 193 S HA 0.729 5.197 4.470 -0.003 0.000 0.270 193 S C 0.068 174.759 174.600 0.153 0.000 1.209 193 S CA 0.405 58.706 58.200 0.169 0.000 0.988 193 S CB 1.898 65.319 63.200 0.368 0.000 1.006 193 S HN 0.541 nan 8.310 nan 0.000 0.558 194 T N 1.126 115.773 114.554 0.155 0.000 2.779 194 T HA 0.562 4.911 4.350 -0.003 0.000 0.280 194 T C -0.511 174.311 174.700 0.202 0.000 0.987 194 T CA -0.448 61.729 62.100 0.128 0.000 0.966 194 T CB 0.106 69.015 68.868 0.069 0.000 0.933 194 T HN 0.764 nan 8.240 nan 0.000 0.442 195 C N 2.478 121.896 119.300 0.198 0.000 2.562 195 C HA 0.982 5.441 4.460 -0.003 0.000 0.332 195 C C 0.225 175.330 174.990 0.193 0.000 1.201 195 C CA -0.783 58.403 59.018 0.280 0.000 1.803 195 C CB 1.035 28.955 27.740 0.300 0.000 2.328 195 C HN 1.004 nan 8.230 nan 0.000 0.500 196 A N 1.211 124.193 122.820 0.270 0.000 2.402 196 A HA 0.749 5.067 4.320 -0.003 0.000 0.291 196 A C -1.345 176.425 177.584 0.309 0.000 1.051 196 A CA -0.248 51.885 52.037 0.161 0.000 0.716 196 A CB 0.922 19.991 19.000 0.116 0.000 1.223 196 A HN 0.726 nan 8.150 nan 0.000 0.425 197 V N 2.640 122.639 119.914 0.142 0.000 2.409 197 V HA 0.443 4.562 4.120 -0.003 0.000 0.291 197 V C -0.942 175.232 176.094 0.133 0.000 1.020 197 V CA -0.271 62.166 62.300 0.228 0.000 0.848 197 V CB 0.964 32.828 31.823 0.067 0.000 0.990 197 V HN 0.732 nan 8.190 nan 0.000 0.430 198 F N 2.968 122.998 119.950 0.133 0.000 2.391 198 F HA 0.716 5.242 4.527 -0.002 0.000 0.359 198 F C 0.908 176.776 175.800 0.113 0.000 1.122 198 F CA 0.055 58.121 58.000 0.110 0.000 1.120 198 F CB 1.684 40.745 39.000 0.102 0.000 1.142 198 F HN 0.778 nan 8.300 nan 0.000 0.483 199 G N 4.148 113.095 108.800 0.245 0.000 3.434 199 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.686 199 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.686 199 G C -0.932 174.057 174.900 0.149 0.000 1.099 199 G CA -1.118 44.099 45.100 0.195 0.000 0.931 199 G HN 0.694 nan 8.290 nan 0.000 0.520 200 L N 2.685 123.993 121.223 0.141 0.000 3.108 200 L HA 0.467 4.805 4.340 -0.003 0.000 0.251 200 L C 1.485 178.417 176.870 0.103 0.000 1.315 200 L CA 0.074 54.989 54.840 0.124 0.000 1.048 200 L CB 0.167 42.322 42.059 0.161 0.000 1.432 200 L HN 0.737 nan 8.230 nan 0.000 0.543 201 G N -0.700 108.157 108.800 0.095 0.000 2.531 201 G HA2 0.390 4.349 3.960 -0.003 0.000 0.281 201 G HA3 0.390 4.349 3.960 -0.003 0.000 0.281 201 G C 1.002 175.944 174.900 0.070 0.000 1.382 201 G CA 0.190 45.335 45.100 0.076 0.000 1.045 201 G HN 0.241 nan 8.290 nan 0.000 0.533 202 G N -1.081 107.754 108.800 0.058 0.000 2.491 202 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.218 202 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.218 202 G C 1.662 176.604 174.900 0.070 0.000 1.180 202 G CA 1.729 46.867 45.100 0.063 0.000 0.774 202 G HN 0.466 nan 8.290 nan 0.000 0.562 203 V N 1.481 121.435 119.914 0.066 0.000 2.358 203 V HA -0.032 4.086 4.120 -0.003 0.000 0.246 203 V C 3.138 179.254 176.094 0.037 0.000 1.047 203 V CA 1.947 64.280 62.300 0.055 0.000 1.035 203 V CB -1.184 30.681 31.823 0.070 0.000 0.658 203 V HN 0.452 nan 8.190 nan 0.000 0.452 204 G N -0.178 108.657 108.800 0.059 0.000 2.421 204 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.216 204 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.216 204 G C 1.631 176.542 174.900 0.019 0.000 1.171 204 G CA 0.897 46.027 45.100 0.050 0.000 0.775 204 G HN 0.439 nan 8.290 nan 0.000 0.543 205 L N 0.781 122.032 121.223 0.047 0.000 2.042 205 L HA -0.118 4.221 4.340 -0.003 0.000 0.210 205 L C 3.231 180.131 176.870 0.050 0.000 1.076 205 L CA 1.290 56.161 54.840 0.052 0.000 0.749 205 L CB -0.322 41.783 42.059 0.076 0.000 0.893 205 L HN 0.197 nan 8.230 nan 0.000 0.432 206 S N -0.147 115.587 115.700 0.058 0.000 2.370 206 S HA -0.207 4.262 4.470 -0.003 0.000 0.226 206 S C 2.166 176.741 174.600 -0.041 0.000 1.033 206 S CA 1.214 59.451 58.200 0.062 0.000 1.011 206 S CB -0.335 62.864 63.200 -0.001 0.000 0.852 206 S HN 0.529 nan 8.310 nan 0.000 0.457 207 A N 1.390 124.138 122.820 -0.120 0.000 1.933 207 A HA -0.053 4.265 4.320 -0.003 0.000 0.218 207 A C 2.055 179.460 177.584 -0.298 0.000 1.175 207 A CA 1.175 53.043 52.037 -0.282 0.000 0.628 207 A CB -0.686 18.117 19.000 -0.329 0.000 0.814 207 A HN 0.501 nan 8.150 nan 0.000 0.444 208 I N -0.882 119.595 120.570 -0.155 0.000 2.252 208 I HA -0.304 3.864 4.170 -0.003 0.000 0.245 208 I C 2.726 178.808 176.117 -0.059 0.000 1.102 208 I CA 1.448 62.682 61.300 -0.111 0.000 1.385 208 I CB -0.370 37.608 38.000 -0.038 0.000 1.064 208 I HN 0.356 nan 8.210 nan 0.000 0.414 209 M N 0.386 120.000 119.600 0.024 0.000 2.073 209 M HA -0.187 4.291 4.480 -0.003 0.000 0.258 209 M C 2.443 178.801 176.300 0.096 0.000 1.070 209 M CA 2.277 57.658 55.300 0.135 0.000 1.103 209 M CB -1.063 31.709 32.600 0.286 0.000 1.321 209 M HN 0.392 nan 8.290 nan 0.000 0.405 210 G N -0.521 108.240 108.800 -0.064 0.000 2.440 210 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.218 210 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.218 210 G C 1.500 176.192 174.900 -0.348 0.000 1.154 210 G CA 1.183 45.985 45.100 -0.496 0.000 0.767 210 G HN 0.488 nan 8.290 nan 0.000 0.552 211 C N -0.191 118.944 119.300 -0.275 0.000 2.425 211 C HA 0.085 4.543 4.460 -0.003 0.000 0.277 211 C C 2.744 177.675 174.990 -0.098 0.000 1.280 211 C CA 0.994 59.891 59.018 -0.201 0.000 1.744 211 C CB -0.488 27.146 27.740 -0.177 0.000 1.989 211 C HN 0.471 nan 8.230 nan 0.000 0.491 212 K N 0.917 121.287 120.400 -0.051 0.000 2.025 212 K HA -0.096 4.222 4.320 -0.003 0.000 0.207 212 K C 2.212 178.825 176.600 0.023 0.000 1.049 212 K CA 1.499 57.789 56.287 0.005 0.000 0.933 212 K CB -0.316 32.208 32.500 0.039 0.000 0.714 212 K HN 0.413 nan 8.250 nan 0.000 0.438 213 A N 1.147 123.995 122.820 0.046 0.000 1.940 213 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 213 A C 2.219 179.813 177.584 0.016 0.000 1.176 213 A CA 1.926 54.014 52.037 0.085 0.000 0.631 213 A CB -0.628 18.496 19.000 0.207 0.000 0.814 213 A HN 0.436 nan 8.150 nan 0.000 0.446 214 A N -1.781 121.000 122.820 -0.064 0.000 2.172 214 A HA 0.341 4.659 4.320 -0.003 0.000 0.216 214 A C 1.845 179.407 177.584 -0.037 0.000 1.154 214 A CA 1.468 53.456 52.037 -0.081 0.000 0.701 214 A CB -1.005 17.897 19.000 -0.164 0.000 0.789 214 A HN 2.018 nan 8.150 nan 0.000 0.465 215 G N -2.248 106.545 108.800 -0.012 0.000 2.140 215 G HA2 0.164 4.122 3.960 -0.003 0.000 0.211 215 G HA3 0.164 4.122 3.960 -0.003 0.000 0.211 215 G C 0.292 175.202 174.900 0.016 0.000 1.013 215 G CA 0.203 45.308 45.100 0.009 0.000 0.705 215 G HN 1.557 nan 8.290 nan 0.000 0.508 216 A N -0.274 122.552 122.820 0.010 0.000 2.462 216 A HA 0.799 5.117 4.320 -0.003 0.000 0.243 216 A C 1.613 179.220 177.584 0.037 0.000 1.076 216 A CA 1.001 53.060 52.037 0.036 0.000 0.773 216 A CB 0.586 19.608 19.000 0.037 0.000 1.010 216 A HN 1.776 nan 8.150 nan 0.000 0.493 217 A N 2.887 125.735 122.820 0.047 0.000 1.878 217 A HA 0.147 4.465 4.320 -0.003 0.000 0.213 217 A C 1.235 178.837 177.584 0.030 0.000 1.192 217 A CA 0.800 52.858 52.037 0.036 0.000 0.619 217 A CB 0.004 19.025 19.000 0.036 0.000 0.837 217 A HN 0.781 nan 8.150 nan 0.000 0.446 218 R N -0.747 119.776 120.500 0.038 0.000 2.534 218 R HA 0.675 5.014 4.340 -0.003 0.000 0.301 218 R C -1.611 174.709 176.300 0.034 0.000 0.961 218 R CA -0.262 55.854 56.100 0.027 0.000 0.871 218 R CB 1.692 32.006 30.300 0.024 0.000 1.170 218 R HN 0.256 nan 8.270 nan 0.000 0.446 219 I N 4.932 125.509 120.570 0.011 0.000 2.521 219 I HA 0.308 4.476 4.170 -0.003 0.000 0.277 219 I C -0.407 175.692 176.117 -0.029 0.000 1.054 219 I CA -0.467 60.836 61.300 0.006 0.000 1.117 219 I CB 1.343 39.339 38.000 -0.007 0.000 1.217 219 I HN 0.448 nan 8.210 nan 0.000 0.469 220 I N 5.148 125.696 120.570 -0.037 0.000 2.337 220 I HA 0.418 4.586 4.170 -0.003 0.000 0.291 220 I C 0.777 176.810 176.117 -0.140 0.000 1.046 220 I CA -0.137 61.103 61.300 -0.099 0.000 1.324 220 I CB 1.161 39.098 38.000 -0.106 0.000 1.409 220 I HN 0.551 nan 8.210 nan 0.000 0.494 221 A N 6.929 129.640 122.820 -0.182 0.000 2.309 221 A HA 0.732 5.051 4.320 -0.003 0.000 0.298 221 A C -0.421 177.006 177.584 -0.263 0.000 1.165 221 A CA -0.418 51.509 52.037 -0.183 0.000 0.821 221 A CB 0.912 19.821 19.000 -0.151 0.000 1.102 221 A HN 0.491 nan 8.150 nan 0.000 0.500 222 V N 3.105 122.888 119.914 -0.219 0.000 2.531 222 V HA 0.616 4.734 4.120 -0.003 0.000 0.301 222 V C -0.775 175.343 176.094 0.040 0.000 1.034 222 V CA -0.506 61.669 62.300 -0.209 0.000 0.865 222 V CB 1.649 33.102 31.823 -0.618 0.000 0.995 222 V HN 1.003 nan 8.190 nan 0.000 0.424 223 D N 2.242 122.777 120.400 0.224 0.000 2.706 223 D HA 0.320 4.958 4.640 -0.003 0.000 0.225 223 D C 0.474 176.930 176.300 0.260 0.000 1.241 223 D CA -0.466 53.699 54.000 0.274 0.000 0.784 223 D CB 2.375 43.369 40.800 0.323 0.000 1.521 223 D HN 0.488 nan 8.370 nan 0.000 0.461 224 I N -0.485 120.178 120.570 0.155 0.000 3.059 224 I HA 0.209 4.378 4.170 -0.003 0.000 0.270 224 I C 0.580 176.700 176.117 0.006 0.000 1.238 224 I CA 0.140 61.499 61.300 0.098 0.000 1.478 224 I CB -0.008 38.046 38.000 0.090 0.000 1.097 224 I HN -0.024 nan 8.210 nan 0.000 0.455 225 N N 3.189 121.872 118.700 -0.029 0.000 2.589 225 N HA 0.092 4.830 4.740 -0.003 0.000 0.232 225 N C 0.928 176.208 175.510 -0.384 0.000 1.015 225 N CA -0.318 52.658 53.050 -0.123 0.000 0.931 225 N CB 0.883 39.343 38.487 -0.044 0.000 1.150 225 N HN 0.415 nan 8.380 nan 0.000 0.512 226 K N 1.454 121.498 120.400 -0.594 0.000 2.362 226 K HA -0.059 4.260 4.320 -0.003 0.000 0.200 226 K C -0.147 175.990 176.600 -0.771 0.000 1.046 226 K CA 0.891 56.422 56.287 -1.260 0.000 0.952 226 K CB 0.264 32.305 32.500 -0.766 0.000 0.753 226 K HN 0.195 nan 8.250 nan 0.000 0.466 227 D N 1.349 121.536 120.400 -0.355 0.000 2.378 227 D HA -0.057 4.582 4.640 -0.003 0.000 0.222 227 D C 1.136 177.388 176.300 -0.080 0.000 0.980 227 D CA 0.736 54.639 54.000 -0.160 0.000 0.907 227 D CB 0.201 40.950 40.800 -0.084 0.000 0.899 227 D HN 0.181 nan 8.370 nan 0.000 0.527 228 K N -0.206 120.139 120.400 -0.092 0.000 2.379 228 K HA 0.072 4.390 4.320 -0.003 0.000 0.194 228 K C 1.405 178.161 176.600 0.259 0.000 1.031 228 K CA -0.060 56.275 56.287 0.080 0.000 1.037 228 K CB -0.053 32.514 32.500 0.111 0.000 0.824 228 K HN 0.142 nan 8.250 nan 0.000 0.516 229 F N 1.572 121.539 119.950 0.029 0.000 2.216 229 F HA -0.069 4.457 4.527 -0.003 0.000 0.300 229 F C 2.336 178.150 175.800 0.024 0.000 1.085 229 F CA 0.338 58.352 58.000 0.024 0.000 1.326 229 F CB -1.313 37.701 39.000 0.023 0.000 1.027 229 F HN -0.025 nan 8.300 nan 0.000 0.497 230 A N 0.159 123.105 122.820 0.210 0.000 1.858 230 A HA -0.234 4.084 4.320 -0.003 0.000 0.216 230 A C 2.290 179.935 177.584 0.102 0.000 1.190 230 A CA 1.918 54.030 52.037 0.125 0.000 0.617 230 A CB -0.728 18.322 19.000 0.083 0.000 0.827 230 A HN 0.204 nan 8.150 nan 0.000 0.443 231 K N -0.191 120.269 120.400 0.100 0.000 2.063 231 K HA -0.034 4.284 4.320 -0.003 0.000 0.208 231 K C 2.164 178.815 176.600 0.085 0.000 1.048 231 K CA 1.359 57.696 56.287 0.084 0.000 0.928 231 K CB -0.476 32.074 32.500 0.082 0.000 0.713 231 K HN 0.443 nan 8.250 nan 0.000 0.442 232 A N 1.325 124.208 122.820 0.105 0.000 1.859 232 A HA -0.249 4.069 4.320 -0.003 0.000 0.217 232 A C 1.915 179.525 177.584 0.045 0.000 1.198 232 A CA 1.835 53.917 52.037 0.075 0.000 0.629 232 A CB -0.453 18.594 19.000 0.078 0.000 0.830 232 A HN 0.116 nan 8.150 nan 0.000 0.446 233 K N -0.480 119.947 120.400 0.046 0.000 2.032 233 K HA -0.197 4.122 4.320 -0.003 0.000 0.209 233 K C 2.023 178.645 176.600 0.037 0.000 1.048 233 K CA 1.627 57.931 56.287 0.030 0.000 0.927 233 K CB -0.474 32.048 32.500 0.037 0.000 0.712 233 K HN 0.772 nan 8.250 nan 0.000 0.441 234 E N 0.871 121.100 120.200 0.049 0.000 2.049 234 E HA -0.170 4.179 4.350 -0.003 0.000 0.198 234 E C 1.791 178.422 176.600 0.052 0.000 1.007 234 E CA 1.050 57.479 56.400 0.048 0.000 0.809 234 E CB -0.041 29.690 29.700 0.052 0.000 0.749 234 E HN 0.206 nan 8.360 nan 0.000 0.450 235 L N -0.841 120.417 121.223 0.058 0.000 2.622 235 L HA 0.070 4.409 4.340 -0.003 0.000 0.233 235 L C 1.494 178.397 176.870 0.056 0.000 1.156 235 L CA 0.650 55.530 54.840 0.067 0.000 0.866 235 L CB 0.090 42.196 42.059 0.077 0.000 0.980 235 L HN 0.528 nan 8.230 nan 0.000 0.448 236 G N -0.981 107.843 108.800 0.039 0.000 2.367 236 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.181 236 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.181 236 G C 0.379 175.284 174.900 0.009 0.000 1.000 236 G CA -0.236 44.880 45.100 0.027 0.000 0.693 236 G HN 0.366 nan 8.290 nan 0.000 0.480 237 A N 1.248 124.067 122.820 -0.001 0.000 2.520 237 A HA 0.559 4.878 4.320 -0.003 0.000 0.245 237 A C 1.668 179.235 177.584 -0.027 0.000 1.072 237 A CA 1.630 53.651 52.037 -0.026 0.000 0.761 237 A CB 0.223 19.194 19.000 -0.047 0.000 1.004 237 A HN 1.327 nan 8.150 nan 0.000 0.499 238 T N -0.381 114.155 114.554 -0.031 0.000 3.043 238 T HA 0.154 4.503 4.350 -0.003 0.000 0.263 238 T C 0.355 175.029 174.700 -0.044 0.000 1.094 238 T CA 0.947 63.032 62.100 -0.025 0.000 1.127 238 T CB -0.326 68.534 68.868 -0.014 0.000 0.905 238 T HN 0.881 nan 8.240 nan 0.000 0.490 239 E N -0.594 119.558 120.200 -0.080 0.000 2.381 239 E HA 0.446 4.794 4.350 -0.003 0.000 0.286 239 E C -1.901 174.567 176.600 -0.219 0.000 0.960 239 E CA -1.085 55.245 56.400 -0.117 0.000 0.793 239 E CB 0.792 30.443 29.700 -0.081 0.000 1.225 239 E HN 0.132 nan 8.360 nan 0.000 0.420 240 C N 3.296 122.381 119.300 -0.358 0.000 2.379 240 C HA 0.767 5.225 4.460 -0.003 0.000 0.323 240 C C 0.239 174.818 174.990 -0.686 0.000 1.262 240 C CA -0.539 58.034 59.018 -0.743 0.000 1.581 240 C CB -0.202 26.700 27.740 -1.397 0.000 2.221 240 C HN 0.715 nan 8.230 nan 0.000 0.497 241 I N 0.993 121.265 120.570 -0.496 0.000 2.785 241 I HA 0.655 4.823 4.170 -0.003 0.000 0.302 241 I C -1.050 175.147 176.117 0.134 0.000 1.069 241 I CA -0.382 60.866 61.300 -0.087 0.000 1.045 241 I CB 1.945 39.942 38.000 -0.006 0.000 1.236 241 I HN 0.491 nan 8.210 nan 0.000 0.429 242 N N 4.602 123.527 118.700 0.376 0.000 2.407 242 N HA 0.484 5.223 4.740 -0.003 0.000 0.277 242 N C -2.273 173.452 175.510 0.359 0.000 0.995 242 N CA -2.385 50.896 53.050 0.385 0.000 0.903 242 N CB 2.333 41.038 38.487 0.363 0.000 1.218 242 N HN 0.355 nan 8.380 nan 0.000 0.487 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C 0.640 178.092 177.300 0.253 0.000 1.148 243 P CA 1.473 64.701 63.100 0.214 0.000 0.828 243 P CB 0.386 32.179 31.700 0.154 0.000 0.783 244 Q N -1.040 118.877 119.800 0.196 0.000 2.369 244 Q HA -0.108 4.231 4.340 -0.003 0.000 0.206 244 Q C 0.948 177.011 176.000 0.104 0.000 0.963 244 Q CA 0.837 56.720 55.803 0.133 0.000 0.894 244 Q CB -0.348 28.443 28.738 0.089 0.000 0.965 244 Q HN 0.345 nan 8.270 nan 0.000 0.475 245 D N -0.718 119.747 120.400 0.108 0.000 2.355 245 D HA -0.014 4.624 4.640 -0.003 0.000 0.218 245 D C -0.412 175.737 176.300 -0.253 0.000 1.004 245 D CA 0.628 54.569 54.000 -0.097 0.000 0.880 245 D CB 0.197 40.871 40.800 -0.209 0.000 0.911 245 D HN 0.174 nan 8.370 nan 0.000 0.528 246 Y N 0.206 120.527 120.300 0.035 0.000 2.487 246 Y HA 0.304 4.852 4.550 -0.002 0.000 0.337 246 Y C 1.582 177.497 175.900 0.025 0.000 1.076 246 Y CA -0.824 57.292 58.100 0.027 0.000 1.115 246 Y CB 1.753 40.229 38.460 0.027 0.000 1.235 246 Y HN -0.429 nan 8.280 nan 0.000 0.468 247 K N 1.018 121.520 120.400 0.170 0.000 2.067 247 K HA 0.002 4.320 4.320 -0.003 0.000 0.203 247 K C 0.191 176.853 176.600 0.103 0.000 1.048 247 K CA 0.678 57.028 56.287 0.103 0.000 0.954 247 K CB 0.135 32.675 32.500 0.067 0.000 0.737 247 K HN 0.597 nan 8.250 nan 0.000 0.444 248 K N 1.733 122.204 120.400 0.118 0.000 2.107 248 K HA 0.238 4.556 4.320 -0.003 0.000 0.251 248 K C -2.714 173.918 176.600 0.054 0.000 1.012 248 K CA -1.879 54.450 56.287 0.070 0.000 0.920 248 K CB -0.064 32.467 32.500 0.051 0.000 1.033 248 K HN -0.275 nan 8.250 nan 0.000 0.478 249 P HA -0.032 nan 4.420 nan 0.000 0.268 249 P C 0.548 177.835 177.300 -0.021 0.000 1.205 249 P CA -0.307 62.801 63.100 0.013 0.000 0.771 249 P CB 0.356 32.057 31.700 0.003 0.000 0.858 250 I N 2.910 123.474 120.570 -0.011 0.000 2.185 250 I HA -0.319 3.849 4.170 -0.003 0.000 0.246 250 I C 2.102 178.192 176.117 -0.045 0.000 1.088 250 I CA 1.800 63.065 61.300 -0.059 0.000 1.347 250 I CB -0.647 37.383 38.000 0.049 0.000 1.041 250 I HN 0.441 nan 8.210 nan 0.000 0.415 251 Q N -0.175 119.635 119.800 0.018 0.000 2.170 251 Q HA -0.226 4.113 4.340 -0.003 0.000 0.203 251 Q C 1.629 177.605 176.000 -0.040 0.000 0.976 251 Q CA 1.546 57.356 55.803 0.012 0.000 0.858 251 Q CB -0.838 27.896 28.738 -0.006 0.000 0.907 251 Q HN 0.524 nan 8.270 nan 0.000 0.433 252 E N 0.777 120.947 120.200 -0.050 0.000 2.208 252 E HA -0.022 4.326 4.350 -0.003 0.000 0.193 252 E C 2.285 178.843 176.600 -0.071 0.000 0.988 252 E CA 0.744 57.112 56.400 -0.053 0.000 0.828 252 E CB -0.023 29.655 29.700 -0.036 0.000 0.763 252 E HN 0.247 nan 8.360 nan 0.000 0.478 253 V N 1.248 121.088 119.914 -0.123 0.000 2.323 253 V HA -0.197 3.922 4.120 -0.003 0.000 0.244 253 V C 2.494 178.495 176.094 -0.155 0.000 1.041 253 V CA 1.182 63.361 62.300 -0.201 0.000 1.025 253 V CB -0.477 31.043 31.823 -0.505 0.000 0.656 253 V HN 0.181 nan 8.190 nan 0.000 0.451 254 L N -0.448 120.692 121.223 -0.139 0.000 2.083 254 L HA -0.196 4.143 4.340 -0.003 0.000 0.209 254 L C 2.572 179.410 176.870 -0.053 0.000 1.083 254 L CA 1.666 56.450 54.840 -0.093 0.000 0.752 254 L CB -0.561 41.461 42.059 -0.063 0.000 0.899 254 L HN 0.291 nan 8.230 nan 0.000 0.433 255 K N -0.091 120.278 120.400 -0.051 0.000 2.097 255 K HA -0.171 4.147 4.320 -0.003 0.000 0.205 255 K C 1.989 178.571 176.600 -0.029 0.000 1.050 255 K CA 1.295 57.556 56.287 -0.044 0.000 0.938 255 K CB -0.069 32.392 32.500 -0.066 0.000 0.718 255 K HN 0.361 nan 8.250 nan 0.000 0.442 256 E N 0.891 121.071 120.200 -0.033 0.000 2.077 256 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 256 E C 1.938 178.533 176.600 -0.009 0.000 0.989 256 E CA 1.534 57.924 56.400 -0.017 0.000 0.800 256 E CB -0.117 29.575 29.700 -0.012 0.000 0.746 256 E HN 0.418 nan 8.360 nan 0.000 0.452 257 M N -0.305 119.285 119.600 -0.017 0.000 2.659 257 M HA 0.073 4.551 4.480 -0.003 0.000 0.243 257 M C 1.149 177.447 176.300 -0.004 0.000 1.111 257 M CA 1.102 56.396 55.300 -0.009 0.000 1.070 257 M CB -0.075 32.515 32.600 -0.018 0.000 1.525 257 M HN -0.098 nan 8.290 nan 0.000 0.517 258 T N -4.182 110.371 114.554 -0.000 0.000 3.339 258 T HA 0.211 4.560 4.350 -0.003 0.000 0.292 258 T C 0.095 174.814 174.700 0.032 0.000 1.012 258 T CA -0.166 61.942 62.100 0.013 0.000 0.937 258 T CB -0.103 68.773 68.868 0.014 0.000 1.164 258 T HN 0.396 nan 8.240 nan 0.000 0.509 259 D N 0.797 121.214 120.400 0.029 0.000 2.772 259 D HA -0.122 4.516 4.640 -0.003 0.000 0.233 259 D C 1.208 177.569 176.300 0.100 0.000 1.143 259 D CA 2.005 56.032 54.000 0.045 0.000 0.700 259 D CB -1.484 39.335 40.800 0.032 0.000 1.076 259 D HN 1.196 nan 8.370 nan 0.000 0.430 260 G N -2.104 106.736 108.800 0.065 0.000 2.192 260 G HA2 0.369 4.327 3.960 -0.003 0.000 0.193 260 G HA3 0.369 4.327 3.960 -0.003 0.000 0.193 260 G C 0.958 175.841 174.900 -0.028 0.000 0.999 260 G CA 0.560 45.673 45.100 0.022 0.000 0.659 260 G HN 1.708 nan 8.290 nan 0.000 0.503 261 G N -1.910 106.928 108.800 0.063 0.000 2.335 261 G HA2 0.519 4.478 3.960 -0.003 0.000 0.592 261 G HA3 0.519 4.478 3.960 -0.003 0.000 0.592 261 G C 0.024 174.963 174.900 0.066 0.000 1.442 261 G CA 0.269 45.388 45.100 0.031 0.000 0.976 261 G HN 1.876 nan 8.290 nan 0.000 0.652 262 V N -1.154 118.777 119.914 0.029 0.000 3.264 262 V HA 0.569 4.687 4.120 -0.003 0.000 0.304 262 V C 0.954 177.023 176.094 -0.041 0.000 1.086 262 V CA 0.800 63.114 62.300 0.023 0.000 1.090 262 V CB 1.385 33.244 31.823 0.060 0.000 1.112 262 V HN 0.692 nan 8.190 nan 0.000 0.472 263 D N 0.225 120.571 120.400 -0.091 0.000 2.213 263 D HA 0.162 4.800 4.640 -0.003 0.000 0.205 263 D C -0.049 175.831 176.300 -0.699 0.000 0.961 263 D CA 1.553 55.323 54.000 -0.384 0.000 0.853 263 D CB 0.181 40.752 40.800 -0.382 0.000 0.967 263 D HN 0.570 nan 8.370 nan 0.000 0.496 264 F N 0.139 120.090 119.950 0.001 0.000 2.561 264 F HA 0.273 4.799 4.527 -0.002 0.000 0.313 264 F C -0.130 175.623 175.800 -0.078 0.000 1.126 264 F CA -1.005 56.943 58.000 -0.085 0.000 0.918 264 F CB 2.073 41.068 39.000 -0.010 0.000 1.199 264 F HN -0.342 nan 8.300 nan 0.000 0.444 265 S N 1.547 117.188 115.700 -0.098 0.000 2.542 265 S HA 0.881 5.350 4.470 -0.003 0.000 0.293 265 S C -1.395 173.031 174.600 -0.290 0.000 1.089 265 S CA -0.757 57.456 58.200 0.022 0.000 0.961 265 S CB 1.882 65.145 63.200 0.105 0.000 1.062 265 S HN 0.329 nan 8.310 nan 0.000 0.483 266 F N 0.377 120.466 119.950 0.231 0.000 2.565 266 F HA 0.577 5.104 4.527 -0.001 0.000 0.313 266 F C 0.160 176.088 175.800 0.214 0.000 1.091 266 F CA -0.716 57.390 58.000 0.177 0.000 0.915 266 F CB 1.861 40.940 39.000 0.131 0.000 1.208 266 F HN 0.608 nan 8.300 nan 0.000 0.453 267 E N 2.186 122.544 120.200 0.263 0.000 2.129 267 E HA 0.500 4.848 4.350 -0.003 0.000 0.268 267 E C -1.206 175.517 176.600 0.205 0.000 0.900 267 E CA -0.271 56.229 56.400 0.167 0.000 0.755 267 E CB 1.904 31.605 29.700 0.001 0.000 1.117 267 E HN 0.515 nan 8.360 nan 0.000 0.410 268 V N 6.778 126.829 119.914 0.227 0.000 2.727 268 V HA 0.244 4.363 4.120 -0.003 0.000 0.336 268 V C 0.761 176.961 176.094 0.175 0.000 1.228 268 V CA -0.044 62.366 62.300 0.184 0.000 1.270 268 V CB -0.350 31.572 31.823 0.165 0.000 1.486 268 V HN 0.643 nan 8.190 nan 0.000 0.638 269 I N 0.452 121.124 120.570 0.169 0.000 3.623 269 I HA 0.563 4.731 4.170 -0.003 0.000 0.253 269 I C 1.492 177.708 176.117 0.166 0.000 1.144 269 I CA 0.706 62.108 61.300 0.168 0.000 1.461 269 I CB 0.626 38.723 38.000 0.162 0.000 1.575 269 I HN 0.464 nan 8.210 nan 0.000 0.445 270 G N 2.567 111.435 108.800 0.113 0.000 2.468 270 G HA2 -0.094 3.865 3.960 -0.003 0.000 0.143 270 G HA3 -0.094 3.865 3.960 -0.003 0.000 0.143 270 G C -0.335 174.572 174.900 0.012 0.000 1.065 270 G CA -0.676 44.463 45.100 0.065 0.000 0.776 270 G HN 0.243 nan 8.290 nan 0.000 0.486 271 R N -0.724 119.791 120.500 0.024 0.000 2.673 271 R HA 0.600 4.938 4.340 -0.003 0.000 0.281 271 R C 1.407 177.711 176.300 0.007 0.000 0.991 271 R CA -1.029 55.079 56.100 0.012 0.000 0.896 271 R CB 1.390 31.709 30.300 0.030 0.000 1.201 271 R HN 0.065 nan 8.270 nan 0.000 0.457 272 L N 1.197 122.423 121.223 0.006 0.000 2.027 272 L HA -0.216 4.122 4.340 -0.003 0.000 0.206 272 L C 1.644 178.514 176.870 -0.000 0.000 1.074 272 L CA 1.680 56.529 54.840 0.013 0.000 0.745 272 L CB -0.484 41.583 42.059 0.014 0.000 0.898 272 L HN 0.750 nan 8.230 nan 0.000 0.433 273 D N -0.523 119.874 120.400 -0.004 0.000 2.123 273 D HA -0.213 4.425 4.640 -0.003 0.000 0.196 273 D C 1.874 178.144 176.300 -0.051 0.000 0.992 273 D CA 2.021 56.013 54.000 -0.015 0.000 0.833 273 D CB -1.008 39.795 40.800 0.006 0.000 0.954 273 D HN 0.359 nan 8.370 nan 0.000 0.455 274 T N -2.183 112.338 114.554 -0.054 0.000 2.995 274 T HA 0.041 4.390 4.350 -0.003 0.000 0.269 274 T C 2.043 176.558 174.700 -0.309 0.000 1.091 274 T CA 0.629 62.633 62.100 -0.161 0.000 1.128 274 T CB -0.321 68.522 68.868 -0.043 0.000 0.891 274 T HN 0.113 nan 8.240 nan 0.000 0.492 275 M N -0.294 119.223 119.600 -0.138 0.000 2.236 275 M HA 0.202 4.681 4.480 -0.003 0.000 0.266 275 M C 2.319 178.548 176.300 -0.120 0.000 1.070 275 M CA 1.125 56.384 55.300 -0.069 0.000 1.137 275 M CB -0.337 32.316 32.600 0.089 0.000 1.378 275 M HN 0.202 nan 8.290 nan 0.000 0.426 276 M N 0.576 120.103 119.600 -0.122 0.000 2.156 276 M HA 0.009 4.488 4.480 -0.003 0.000 0.264 276 M C 2.219 178.379 176.300 -0.235 0.000 1.067 276 M CA 1.769 56.962 55.300 -0.177 0.000 1.131 276 M CB -0.595 31.943 32.600 -0.104 0.000 1.368 276 M HN 0.216 nan 8.290 nan 0.000 0.416 277 A N -1.438 121.246 122.820 -0.228 0.000 1.877 277 A HA -0.181 4.137 4.320 -0.003 0.000 0.216 277 A C 2.341 179.737 177.584 -0.313 0.000 1.186 277 A CA 2.285 54.199 52.037 -0.206 0.000 0.620 277 A CB -1.417 17.507 19.000 -0.126 0.000 0.822 277 A HN 0.545 nan 8.150 nan 0.000 0.443 278 S N -0.699 114.595 115.700 -0.677 0.000 2.359 278 S HA -0.180 4.288 4.470 -0.003 0.000 0.224 278 S C 1.977 176.411 174.600 -0.276 0.000 1.035 278 S CA 1.716 59.554 58.200 -0.604 0.000 1.018 278 S CB -0.511 62.295 63.200 -0.656 0.000 0.876 278 S HN 0.576 nan 8.310 nan 0.000 0.448 279 L N 1.578 122.576 121.223 -0.375 0.000 2.017 279 L HA 0.053 4.391 4.340 -0.003 0.000 0.208 279 L C 2.144 178.805 176.870 -0.349 0.000 1.073 279 L CA 1.772 56.314 54.840 -0.496 0.000 0.745 279 L CB -0.731 40.775 42.059 -0.922 0.000 0.894 279 L HN 0.408 nan 8.230 nan 0.000 0.432 280 L N -0.439 120.614 121.223 -0.284 0.000 2.191 280 L HA -0.238 4.100 4.340 -0.003 0.000 0.212 280 L C 2.772 179.561 176.870 -0.135 0.000 1.103 280 L CA 1.247 55.967 54.840 -0.200 0.000 0.769 280 L CB -0.757 41.207 42.059 -0.159 0.000 0.908 280 L HN 0.685 nan 8.230 nan 0.000 0.438 281 C N -1.549 117.705 119.300 -0.076 0.000 2.481 281 C HA 0.093 4.552 4.460 -0.003 0.000 0.275 281 C C 1.804 176.774 174.990 -0.034 0.000 1.419 281 C CA -1.391 57.620 59.018 -0.013 0.000 1.773 281 C CB -2.017 25.794 27.740 0.118 0.000 1.862 281 C HN 0.623 nan 8.230 nan 0.000 0.530 282 C N 1.020 120.276 119.300 -0.073 0.000 2.539 282 C HA 0.398 4.856 4.460 -0.003 0.000 0.392 282 C C 0.747 175.688 174.990 -0.082 0.000 1.269 282 C CA -0.767 58.208 59.018 -0.073 0.000 2.250 282 C CB -0.574 27.097 27.740 -0.114 0.000 2.584 282 C HN 0.672 nan 8.230 nan 0.000 0.589 283 H N 2.192 121.192 119.070 -0.118 0.000 3.034 283 H HA 0.002 4.555 4.556 -0.004 0.000 0.324 283 H C 1.488 176.748 175.328 -0.113 0.000 1.015 283 H CA 1.638 57.623 56.048 -0.106 0.000 1.429 283 H CB 0.784 30.484 29.762 -0.103 0.000 1.429 283 H HN 0.981 nan 8.280 nan 0.000 0.585 284 E N 3.239 123.275 120.200 -0.274 0.000 2.267 284 E HA -0.140 4.208 4.350 -0.003 0.000 0.197 284 E C 1.147 177.753 176.600 0.010 0.000 0.998 284 E CA 1.173 57.492 56.400 -0.136 0.000 0.830 284 E CB 0.127 29.713 29.700 -0.189 0.000 0.751 284 E HN 0.532 nan 8.360 nan 0.000 0.491 285 A N 0.379 123.333 122.820 0.223 0.000 2.288 285 A HA 0.206 4.524 4.320 -0.003 0.000 0.216 285 A C 1.900 179.504 177.584 0.035 0.000 1.199 285 A CA 0.367 52.481 52.037 0.129 0.000 0.891 285 A CB 0.155 19.242 19.000 0.146 0.000 0.923 285 A HN 0.616 nan 8.150 nan 0.000 0.500 286 C N -3.448 115.864 119.300 0.021 0.000 4.095 286 C HA 0.534 4.993 4.460 -0.003 0.000 0.327 286 C C 1.171 176.072 174.990 -0.149 0.000 1.811 286 C CA -0.272 58.694 59.018 -0.088 0.000 1.785 286 C CB -0.846 26.803 27.740 -0.152 0.000 3.120 286 C HN 0.527 nan 8.230 nan 0.000 0.621 287 G N 1.319 110.055 108.800 -0.108 0.000 2.527 287 G HA2 0.496 4.454 3.960 -0.003 0.000 0.248 287 G HA3 0.496 4.454 3.960 -0.003 0.000 0.248 287 G C -0.622 174.161 174.900 -0.195 0.000 1.231 287 G CA 0.485 45.475 45.100 -0.184 0.000 0.838 287 G HN 0.388 nan 8.290 nan 0.000 0.570 288 T N 0.181 114.584 114.554 -0.252 0.000 2.879 288 T HA 0.519 4.867 4.350 -0.003 0.000 0.290 288 T C -0.419 174.215 174.700 -0.109 0.000 0.993 288 T CA -0.321 61.702 62.100 -0.128 0.000 0.975 288 T CB 1.571 70.411 68.868 -0.046 0.000 0.981 288 T HN 0.549 nan 8.240 nan 0.000 0.439 289 S N 2.395 118.055 115.700 -0.066 0.000 2.482 289 S HA 0.762 5.231 4.470 -0.003 0.000 0.303 289 S C -0.790 173.829 174.600 0.031 0.000 1.091 289 S CA -0.528 57.620 58.200 -0.086 0.000 1.057 289 S CB 0.746 63.861 63.200 -0.142 0.000 1.031 289 S HN 0.476 nan 8.310 nan 0.000 0.485 290 V N 6.052 125.890 119.914 -0.127 0.000 2.487 290 V HA 0.501 4.619 4.120 -0.003 0.000 0.298 290 V C -0.307 175.825 176.094 0.062 0.000 1.028 290 V CA -0.697 61.576 62.300 -0.044 0.000 0.860 290 V CB 1.579 33.319 31.823 -0.139 0.000 0.991 290 V HN 0.827 nan 8.190 nan 0.000 0.427 291 I N 4.702 125.313 120.570 0.068 0.000 2.325 291 I HA 0.256 4.424 4.170 -0.003 0.000 0.291 291 I C 0.660 176.810 176.117 0.054 0.000 1.019 291 I CA 0.032 61.372 61.300 0.066 0.000 1.302 291 I CB 1.553 39.539 38.000 -0.023 0.000 1.401 291 I HN 0.430 nan 8.210 nan 0.000 0.485 292 V N 5.106 125.081 119.914 0.102 0.000 3.151 292 V HA 0.170 4.288 4.120 -0.003 0.000 0.241 292 V C 1.286 177.435 176.094 0.091 0.000 1.173 292 V CA 0.221 62.580 62.300 0.099 0.000 1.154 292 V CB 0.119 32.028 31.823 0.144 0.000 0.898 292 V HN 0.830 nan 8.190 nan 0.000 0.473 293 G N 0.823 109.687 108.800 0.107 0.000 2.491 293 G HA2 0.383 4.341 3.960 -0.003 0.000 0.242 293 G HA3 0.383 4.341 3.960 -0.003 0.000 0.242 293 G C -0.542 174.412 174.900 0.091 0.000 1.266 293 G CA 0.034 45.207 45.100 0.120 0.000 0.844 293 G HN 0.129 nan 8.290 nan 0.000 0.571 294 V N 4.893 124.883 119.914 0.126 0.000 2.350 294 V HA 0.297 4.416 4.120 -0.003 0.000 0.276 294 V C -1.472 174.615 176.094 -0.010 0.000 1.028 294 V CA -1.325 61.022 62.300 0.078 0.000 0.860 294 V CB 1.353 33.267 31.823 0.151 0.000 0.990 294 V HN 0.707 nan 8.190 nan 0.000 0.453 295 P HA 0.304 nan 4.420 nan 0.000 0.276 295 P C -2.667 174.574 177.300 -0.098 0.000 1.244 295 P CA -1.771 61.288 63.100 -0.069 0.000 0.801 295 P CB 0.292 31.971 31.700 -0.037 0.000 1.006 296 P HA 0.044 nan 4.420 nan 0.000 0.268 296 P C -0.176 177.098 177.300 -0.043 0.000 1.204 296 P CA 0.308 63.356 63.100 -0.087 0.000 0.768 296 P CB 0.103 31.762 31.700 -0.068 0.000 0.842 297 D N 2.134 122.519 120.400 -0.025 0.000 2.571 297 D HA -0.037 4.601 4.640 -0.003 0.000 0.231 297 D C 0.518 176.813 176.300 -0.010 0.000 1.133 297 D CA 1.242 55.237 54.000 -0.008 0.000 0.862 297 D CB 0.083 40.888 40.800 0.008 0.000 1.179 297 D HN 0.321 nan 8.370 nan 0.000 0.474 298 S N 0.226 115.920 115.700 -0.010 0.000 2.981 298 S HA -0.281 4.187 4.470 -0.003 0.000 0.274 298 S C 0.130 174.724 174.600 -0.010 0.000 1.297 298 S CA 0.844 59.039 58.200 -0.009 0.000 1.266 298 S CB -1.126 62.072 63.200 -0.004 0.000 1.542 298 S HN 0.746 nan 8.310 nan 0.000 0.674 299 Q N 1.168 120.960 119.800 -0.013 0.000 2.286 299 Q HA 0.358 4.696 4.340 -0.003 0.000 0.257 299 Q C 0.040 176.034 176.000 -0.010 0.000 0.941 299 Q CA 0.202 55.999 55.803 -0.011 0.000 0.912 299 Q CB 0.502 29.232 28.738 -0.013 0.000 1.192 299 Q HN 0.518 nan 8.270 nan 0.000 0.410 300 N N 1.920 120.618 118.700 -0.005 0.000 2.384 300 N HA 0.449 5.187 4.740 -0.003 0.000 0.301 300 N C -1.044 174.473 175.510 0.012 0.000 1.133 300 N CA -0.652 52.397 53.050 -0.002 0.000 0.853 300 N CB 1.538 40.023 38.487 -0.003 0.000 1.241 300 N HN 0.312 nan 8.380 nan 0.000 0.502 301 L N 0.604 121.843 121.223 0.027 0.000 2.379 301 L HA 0.333 4.672 4.340 -0.003 0.000 0.269 301 L C -0.006 176.894 176.870 0.051 0.000 1.084 301 L CA -0.162 54.711 54.840 0.055 0.000 0.802 301 L CB 1.450 43.581 42.059 0.119 0.000 1.175 301 L HN 0.450 nan 8.230 nan 0.000 0.448 302 S N 4.463 120.188 115.700 0.043 0.000 2.594 302 S HA 0.622 5.090 4.470 -0.003 0.000 0.322 302 S C -0.587 174.031 174.600 0.029 0.000 1.085 302 S CA -0.813 57.405 58.200 0.029 0.000 1.116 302 S CB 0.434 63.641 63.200 0.013 0.000 0.979 302 S HN 0.483 nan 8.310 nan 0.000 0.465 303 M N 3.908 123.535 119.600 0.044 0.000 2.530 303 M HA 0.617 5.095 4.480 -0.003 0.000 0.307 303 M C -0.813 175.494 176.300 0.012 0.000 1.161 303 M CA -0.647 54.668 55.300 0.025 0.000 0.903 303 M CB 1.519 34.156 32.600 0.060 0.000 1.711 303 M HN 0.354 nan 8.290 nan 0.000 0.451 304 N N 2.395 121.083 118.700 -0.020 0.000 2.408 304 N HA 0.349 5.087 4.740 -0.003 0.000 0.257 304 N C -2.134 173.365 175.510 -0.019 0.000 1.064 304 N CA -1.622 51.416 53.050 -0.021 0.000 0.952 304 N CB 1.316 39.781 38.487 -0.036 0.000 1.093 304 N HN 0.514 nan 8.380 nan 0.000 0.490 305 P HA -0.113 nan 4.420 nan 0.000 0.220 305 P C 1.644 178.937 177.300 -0.012 0.000 1.144 305 P CA 0.900 64.004 63.100 0.008 0.000 0.800 305 P CB 0.244 31.951 31.700 0.012 0.000 0.772 306 M N -1.491 118.094 119.600 -0.025 0.000 2.358 306 M HA -0.103 4.375 4.480 -0.003 0.000 0.264 306 M C 1.815 178.083 176.300 -0.054 0.000 1.064 306 M CA 1.384 56.663 55.300 -0.035 0.000 1.093 306 M CB -1.155 31.423 32.600 -0.036 0.000 1.401 306 M HN 0.058 nan 8.290 nan 0.000 0.440 307 L N -0.835 120.343 121.223 -0.074 0.000 2.131 307 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 307 L C 2.123 178.932 176.870 -0.103 0.000 1.092 307 L CA 0.970 55.740 54.840 -0.116 0.000 0.759 307 L CB -0.531 41.422 42.059 -0.177 0.000 0.903 307 L HN 0.309 nan 8.230 nan 0.000 0.435 308 L N -1.440 119.749 121.223 -0.058 0.000 2.298 308 L HA -0.053 4.285 4.340 -0.003 0.000 0.209 308 L C 2.371 179.230 176.870 -0.018 0.000 1.084 308 L CA 0.247 55.072 54.840 -0.026 0.000 0.816 308 L CB -0.193 41.883 42.059 0.029 0.000 0.967 308 L HN 0.174 nan 8.230 nan 0.000 0.460 309 L N 0.395 121.607 121.223 -0.018 0.000 2.081 309 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 309 L C 2.801 179.660 176.870 -0.018 0.000 1.080 309 L CA 2.089 56.920 54.840 -0.014 0.000 0.754 309 L CB -0.640 41.410 42.059 -0.014 0.000 0.893 309 L HN 0.465 nan 8.230 nan 0.000 0.433 310 T N -3.716 110.821 114.554 -0.028 0.000 2.833 310 T HA -0.035 4.313 4.350 -0.003 0.000 0.269 310 T C 1.369 176.059 174.700 -0.016 0.000 1.054 310 T CA 1.076 63.161 62.100 -0.025 0.000 1.135 310 T CB -0.102 68.743 68.868 -0.038 0.000 0.869 310 T HN 0.492 nan 8.240 nan 0.000 0.466 311 G N 0.323 109.110 108.800 -0.021 0.000 2.731 311 G HA2 0.018 3.976 3.960 -0.003 0.000 0.219 311 G HA3 0.018 3.976 3.960 -0.003 0.000 0.219 311 G C -0.027 174.856 174.900 -0.028 0.000 0.989 311 G CA -0.795 44.294 45.100 -0.018 0.000 0.871 311 G HN 0.498 nan 8.290 nan 0.000 0.591 312 R N 0.219 120.696 120.500 -0.038 0.000 2.528 312 R HA 0.679 5.017 4.340 -0.003 0.000 0.271 312 R C -0.550 175.741 176.300 -0.015 0.000 1.056 312 R CA -0.024 56.045 56.100 -0.052 0.000 1.117 312 R CB 1.006 31.246 30.300 -0.099 0.000 1.085 312 R HN 0.100 nan 8.270 nan 0.000 0.530 313 T N 1.268 115.819 114.554 -0.006 0.000 2.812 313 T HA 0.250 4.598 4.350 -0.003 0.000 0.282 313 T C -1.571 173.206 174.700 0.128 0.000 0.990 313 T CA -0.520 61.611 62.100 0.051 0.000 0.960 313 T CB 0.899 69.783 68.868 0.027 0.000 0.948 313 T HN 0.377 nan 8.240 nan 0.000 0.438 314 W N 5.511 126.772 121.300 -0.065 0.000 2.600 314 W HA 0.630 5.287 4.660 -0.006 0.000 0.325 314 W C -0.732 175.746 176.519 -0.068 0.000 1.034 314 W CA -1.707 55.593 57.345 -0.075 0.000 1.226 314 W CB 0.894 30.311 29.460 -0.071 0.000 1.379 314 W HN 0.726 nan 8.180 nan 0.000 0.466 315 K N 3.882 124.328 120.400 0.077 0.000 2.522 315 K HA 0.961 5.279 4.320 -0.003 0.000 0.275 315 K C -0.427 176.095 176.600 -0.129 0.000 1.006 315 K CA -1.169 55.066 56.287 -0.087 0.000 0.890 315 K CB 1.787 34.268 32.500 -0.031 0.000 1.475 315 K HN 0.498 nan 8.250 nan 0.000 0.441 316 G N -0.650 108.059 108.800 -0.152 0.000 2.766 316 G HA2 0.847 4.806 3.960 -0.003 0.000 0.288 316 G HA3 0.847 4.806 3.960 -0.003 0.000 0.288 316 G C -1.699 173.134 174.900 -0.113 0.000 1.408 316 G CA -0.615 44.405 45.100 -0.133 0.000 0.852 316 G HN 0.842 nan 8.290 nan 0.000 0.487 317 A N -0.860 121.903 122.820 -0.095 0.000 2.583 317 A HA 0.667 4.985 4.320 -0.003 0.000 0.292 317 A C -1.628 175.922 177.584 -0.057 0.000 1.045 317 A CA -0.551 51.433 52.037 -0.088 0.000 0.672 317 A CB 0.636 19.595 19.000 -0.068 0.000 1.283 317 A HN 0.796 nan 8.150 nan 0.000 0.419 318 I N 1.221 121.770 120.570 -0.036 0.000 2.530 318 I HA 0.463 4.631 4.170 -0.003 0.000 0.297 318 I C 0.371 176.526 176.117 0.064 0.000 1.011 318 I CA -0.728 60.586 61.300 0.024 0.000 1.107 318 I CB 1.721 39.761 38.000 0.065 0.000 1.285 318 I HN 0.826 nan 8.210 nan 0.000 0.436 319 L N 5.850 127.123 121.223 0.084 0.000 4.179 319 L HA -0.231 4.107 4.340 -0.003 0.000 0.418 319 L C 0.997 177.963 176.870 0.160 0.000 1.168 319 L CA 1.432 56.352 54.840 0.134 0.000 0.972 319 L CB -1.699 40.451 42.059 0.153 0.000 2.005 319 L HN 1.098 nan 8.230 nan 0.000 0.935 320 G N -1.410 107.418 108.800 0.048 0.000 2.179 320 G HA2 0.077 4.035 3.960 -0.003 0.000 0.257 320 G HA3 0.077 4.035 3.960 -0.003 0.000 0.257 320 G C 1.932 176.658 174.900 -0.289 0.000 1.010 320 G CA 0.829 45.878 45.100 -0.084 0.000 0.736 320 G HN 2.138 nan 8.290 nan 0.000 0.513 321 G N -2.116 106.600 108.800 -0.140 0.000 2.168 321 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.263 321 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.263 321 G C 0.335 175.149 174.900 -0.143 0.000 0.977 321 G CA 0.549 45.556 45.100 -0.155 0.000 0.659 321 G HN 1.204 nan 8.290 nan 0.000 0.533 322 F N 1.299 121.266 119.950 0.029 0.000 2.427 322 F HA 0.420 4.946 4.527 -0.002 0.000 0.352 322 F C 1.278 177.101 175.800 0.039 0.000 1.100 322 F CA -0.386 57.636 58.000 0.037 0.000 1.191 322 F CB 0.893 39.918 39.000 0.042 0.000 1.128 322 F HN -0.120 nan 8.300 nan 0.000 0.533 323 K N 3.089 123.634 120.400 0.242 0.000 2.336 323 K HA 0.065 4.383 4.320 -0.003 0.000 0.290 323 K C 1.174 177.854 176.600 0.134 0.000 1.067 323 K CA 0.069 56.442 56.287 0.143 0.000 0.962 323 K CB 0.597 33.160 32.500 0.105 0.000 1.008 323 K HN 0.885 nan 8.250 nan 0.000 0.467 324 S N 3.839 119.603 115.700 0.107 0.000 2.521 324 S HA -0.352 4.116 4.470 -0.003 0.000 0.246 324 S C 1.846 176.474 174.600 0.047 0.000 1.059 324 S CA 1.596 59.841 58.200 0.074 0.000 1.302 324 S CB -0.361 62.870 63.200 0.051 0.000 1.216 324 S HN 0.735 nan 8.310 nan 0.000 0.421 325 K N 1.569 121.989 120.400 0.033 0.000 2.293 325 K HA -0.196 4.122 4.320 -0.003 0.000 0.204 325 K C 2.343 178.959 176.600 0.027 0.000 1.045 325 K CA 1.753 58.054 56.287 0.024 0.000 0.933 325 K CB -0.173 32.337 32.500 0.017 0.000 0.736 325 K HN 0.766 nan 8.250 nan 0.000 0.463 326 E N -0.922 119.301 120.200 0.039 0.000 2.099 326 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 326 E C 1.545 178.170 176.600 0.042 0.000 0.962 326 E CA 0.902 57.328 56.400 0.043 0.000 0.826 326 E CB 0.041 29.774 29.700 0.055 0.000 0.788 326 E HN 0.393 nan 8.360 nan 0.000 0.461 327 C N 0.461 119.790 119.300 0.049 0.000 2.485 327 C HA 0.114 4.572 4.460 -0.003 0.000 0.277 327 C C 2.566 177.509 174.990 -0.079 0.000 1.376 327 C CA -0.134 58.887 59.018 0.005 0.000 1.759 327 C CB -0.404 27.365 27.740 0.049 0.000 1.970 327 C HN 0.307 nan 8.230 nan 0.000 0.509 328 V N 2.397 122.280 119.914 -0.052 0.000 2.252 328 V HA -0.191 3.927 4.120 -0.003 0.000 0.249 328 V C -0.166 175.916 176.094 -0.019 0.000 1.056 328 V CA 2.479 64.749 62.300 -0.050 0.000 1.022 328 V CB -1.745 30.070 31.823 -0.013 0.000 0.641 328 V HN 0.363 nan 8.190 nan 0.000 0.445 329 P HA -0.137 nan 4.420 nan 0.000 0.220 329 P C 1.586 178.897 177.300 0.018 0.000 1.148 329 P CA 1.267 64.374 63.100 0.012 0.000 0.803 329 P CB 0.025 31.733 31.700 0.013 0.000 0.782 330 K N -0.305 120.102 120.400 0.013 0.000 2.103 330 K HA -0.030 4.289 4.320 -0.003 0.000 0.204 330 K C 1.890 178.516 176.600 0.044 0.000 1.052 330 K CA 0.982 57.285 56.287 0.027 0.000 0.945 330 K CB -0.765 31.754 32.500 0.031 0.000 0.722 330 K HN 0.032 nan 8.250 nan 0.000 0.443 331 L N -0.243 120.995 121.223 0.025 0.000 2.109 331 L HA -0.137 4.201 4.340 -0.003 0.000 0.207 331 L C 2.130 179.110 176.870 0.185 0.000 1.086 331 L CA 0.632 55.541 54.840 0.115 0.000 0.760 331 L CB -0.300 41.762 42.059 0.006 0.000 0.910 331 L HN 0.001 nan 8.230 nan 0.000 0.437 332 V N 0.166 120.141 119.914 0.101 0.000 2.295 332 V HA -0.306 3.812 4.120 -0.003 0.000 0.246 332 V C 2.774 178.915 176.094 0.078 0.000 1.049 332 V CA 1.843 64.205 62.300 0.105 0.000 1.024 332 V CB -0.928 30.932 31.823 0.061 0.000 0.648 332 V HN 0.486 nan 8.190 nan 0.000 0.447 333 A N 0.018 122.861 122.820 0.039 0.000 1.940 333 A HA -0.263 4.056 4.320 -0.003 0.000 0.219 333 A C 1.964 179.526 177.584 -0.037 0.000 1.176 333 A CA 2.095 54.133 52.037 0.000 0.000 0.631 333 A CB -0.596 18.409 19.000 0.008 0.000 0.814 333 A HN 0.573 nan 8.150 nan 0.000 0.446 334 D N -1.163 119.230 120.400 -0.011 0.000 2.144 334 D HA -0.111 4.528 4.640 -0.003 0.000 0.200 334 D C 1.652 177.743 176.300 -0.347 0.000 0.978 334 D CA 1.117 55.072 54.000 -0.075 0.000 0.833 334 D CB -0.492 40.376 40.800 0.114 0.000 0.961 334 D HN 0.570 nan 8.370 nan 0.000 0.470 335 F N 1.348 120.918 119.950 -0.634 0.000 2.075 335 F HA -0.223 4.302 4.527 -0.003 0.000 0.297 335 F C 2.198 177.711 175.800 -0.478 0.000 1.113 335 F CA 1.158 58.615 58.000 -0.906 0.000 1.218 335 F CB -0.016 38.618 39.000 -0.609 0.000 0.984 335 F HN -0.212 nan 8.300 nan 0.000 0.472 336 M N 0.438 119.793 119.600 -0.408 0.000 2.346 336 M HA -0.108 4.371 4.480 -0.003 0.000 0.263 336 M C 1.968 178.063 176.300 -0.342 0.000 1.064 336 M CA 1.297 56.355 55.300 -0.403 0.000 1.083 336 M CB -1.924 30.567 32.600 -0.181 0.000 1.399 336 M HN 0.360 nan 8.290 nan 0.000 0.435 337 A N -0.321 122.322 122.820 -0.296 0.000 2.337 337 A HA 0.185 4.503 4.320 -0.003 0.000 0.227 337 A C 0.799 178.238 177.584 -0.241 0.000 1.259 337 A CA -0.037 51.871 52.037 -0.215 0.000 0.870 337 A CB -0.172 18.746 19.000 -0.137 0.000 0.927 337 A HN 0.394 nan 8.150 nan 0.000 0.497 338 K N -0.739 119.444 120.400 -0.362 0.000 3.129 338 K HA -0.166 4.152 4.320 -0.003 0.000 0.273 338 K C 0.995 177.457 176.600 -0.230 0.000 1.123 338 K CA 1.171 57.268 56.287 -0.318 0.000 0.800 338 K CB -1.473 30.900 32.500 -0.212 0.000 1.238 338 K HN 0.568 nan 8.250 nan 0.000 0.492 339 K N -0.437 119.793 120.400 -0.282 0.000 2.103 339 K HA 0.002 4.321 4.320 -0.003 0.000 0.204 339 K C 0.955 177.560 176.600 0.009 0.000 1.052 339 K CA 1.654 57.876 56.287 -0.108 0.000 0.945 339 K CB -0.060 32.415 32.500 -0.042 0.000 0.722 339 K HN 0.452 nan 8.250 nan 0.000 0.443 340 F N -2.409 117.522 119.950 -0.031 0.000 2.662 340 F HA 0.523 5.048 4.527 -0.002 0.000 0.312 340 F C -0.641 175.157 175.800 -0.004 0.000 1.113 340 F CA -1.340 56.632 58.000 -0.046 0.000 0.951 340 F CB 1.459 40.359 39.000 -0.166 0.000 1.344 340 F HN -0.376 nan 8.300 nan 0.000 0.462 341 S N 1.130 116.983 115.700 0.254 0.000 2.472 341 S HA 0.623 5.092 4.470 -0.003 0.000 0.303 341 S C -0.012 174.688 174.600 0.167 0.000 1.099 341 S CA -0.739 57.586 58.200 0.209 0.000 1.077 341 S CB 1.252 64.521 63.200 0.114 0.000 1.031 341 S HN 0.790 nan 8.310 nan 0.000 0.487 342 L N 3.005 124.308 121.223 0.134 0.000 2.638 342 L HA 0.208 4.546 4.340 -0.003 0.000 0.232 342 L C 1.076 177.952 176.870 0.009 0.000 1.099 342 L CA 0.085 54.900 54.840 -0.041 0.000 0.883 342 L CB -0.166 41.728 42.059 -0.274 0.000 1.136 342 L HN 0.526 nan 8.230 nan 0.000 0.492 343 D N 1.525 121.961 120.400 0.059 0.000 2.133 343 D HA -0.222 4.416 4.640 -0.003 0.000 0.195 343 D C 2.266 178.585 176.300 0.033 0.000 0.997 343 D CA 1.635 55.661 54.000 0.044 0.000 0.840 343 D CB 0.042 40.872 40.800 0.049 0.000 0.947 343 D HN 0.301 nan 8.370 nan 0.000 0.452 344 A N 0.414 123.260 122.820 0.044 0.000 1.908 344 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 344 A C 2.263 179.875 177.584 0.046 0.000 1.181 344 A CA 1.020 53.084 52.037 0.046 0.000 0.627 344 A CB -0.787 18.248 19.000 0.059 0.000 0.818 344 A HN 0.245 nan 8.150 nan 0.000 0.445 345 L N -0.528 120.724 121.223 0.049 0.000 2.083 345 L HA -0.060 4.278 4.340 -0.003 0.000 0.209 345 L C 0.438 177.331 176.870 0.039 0.000 1.083 345 L CA 0.512 55.383 54.840 0.051 0.000 0.752 345 L CB -0.657 41.435 42.059 0.055 0.000 0.899 345 L HN 0.290 nan 8.230 nan 0.000 0.433 346 I N 0.530 121.115 120.570 0.025 0.000 2.337 346 I HA -0.002 4.166 4.170 -0.003 0.000 0.291 346 I C 1.263 177.389 176.117 0.014 0.000 1.046 346 I CA 0.007 61.319 61.300 0.020 0.000 1.324 346 I CB 1.223 39.227 38.000 0.006 0.000 1.409 346 I HN 0.123 nan 8.210 nan 0.000 0.494 347 T N 0.505 115.083 114.554 0.040 0.000 2.964 347 T HA 0.221 4.569 4.350 -0.003 0.000 0.249 347 T C 0.395 174.960 174.700 -0.225 0.000 1.000 347 T CA 0.093 62.178 62.100 -0.026 0.000 0.992 347 T CB 0.099 69.035 68.868 0.115 0.000 1.087 347 T HN 0.513 nan 8.240 nan 0.000 0.489 348 H N -0.330 118.724 119.070 -0.026 0.000 2.851 348 H HA 0.789 5.343 4.556 -0.003 0.000 0.372 348 H C -1.355 173.951 175.328 -0.036 0.000 1.158 348 H CA -0.727 55.302 56.048 -0.032 0.000 1.159 348 H CB 2.351 32.087 29.762 -0.043 0.000 1.757 348 H HN 0.080 nan 8.280 nan 0.000 0.546 349 V N 3.261 123.217 119.914 0.069 0.000 2.789 349 V HA 0.542 4.660 4.120 -0.003 0.000 0.311 349 V C -0.789 175.312 176.094 0.012 0.000 1.073 349 V CA -0.679 61.635 62.300 0.023 0.000 0.921 349 V CB 2.085 33.910 31.823 0.003 0.000 1.009 349 V HN 0.507 nan 8.190 nan 0.000 0.426 350 L N 4.556 125.767 121.223 -0.019 0.000 2.518 350 L HA 0.555 4.893 4.340 -0.003 0.000 0.257 350 L C -2.728 174.099 176.870 -0.072 0.000 0.980 350 L CA -1.674 53.141 54.840 -0.042 0.000 0.837 350 L CB 3.604 45.627 42.059 -0.059 0.000 1.410 350 L HN 0.414 nan 8.230 nan 0.000 0.410 351 P HA 0.017 nan 4.420 nan 0.000 0.271 351 P C 0.700 177.915 177.300 -0.141 0.000 1.216 351 P CA -0.115 62.938 63.100 -0.079 0.000 0.776 351 P CB 0.664 32.335 31.700 -0.050 0.000 0.881 352 F N 3.073 122.794 119.950 -0.382 0.000 2.111 352 F HA -0.302 4.223 4.527 -0.003 0.000 0.300 352 F C 1.808 177.403 175.800 -0.340 0.000 1.088 352 F CA 1.915 59.590 58.000 -0.541 0.000 1.243 352 F CB -0.260 38.198 39.000 -0.902 0.000 0.996 352 F HN 0.311 nan 8.300 nan 0.000 0.483 353 E N 0.170 120.163 120.200 -0.345 0.000 2.265 353 E HA -0.169 4.179 4.350 -0.003 0.000 0.196 353 E C 1.017 177.418 176.600 -0.332 0.000 0.996 353 E CA 1.089 57.271 56.400 -0.365 0.000 0.832 353 E CB -0.162 29.458 29.700 -0.133 0.000 0.756 353 E HN 0.408 nan 8.360 nan 0.000 0.491 354 K N 0.490 120.725 120.400 -0.275 0.000 2.827 354 K HA 0.182 4.500 4.320 -0.003 0.000 0.222 354 K C 1.154 177.617 176.600 -0.227 0.000 1.114 354 K CA -0.159 56.010 56.287 -0.197 0.000 1.206 354 K CB 0.128 32.555 32.500 -0.123 0.000 1.035 354 K HN 0.174 nan 8.250 nan 0.000 0.464 355 I N 0.848 121.191 120.570 -0.379 0.000 2.208 355 I HA -0.352 3.817 4.170 -0.003 0.000 0.245 355 I C 1.388 177.461 176.117 -0.073 0.000 1.097 355 I CA 1.456 62.527 61.300 -0.381 0.000 1.363 355 I CB 0.153 37.670 38.000 -0.806 0.000 1.051 355 I HN 0.372 nan 8.210 nan 0.000 0.413 356 N N 0.876 119.542 118.700 -0.056 0.000 2.223 356 N HA -0.202 4.536 4.740 -0.003 0.000 0.185 356 N C 1.622 177.177 175.510 0.074 0.000 1.016 356 N CA 1.271 54.357 53.050 0.060 0.000 0.863 356 N CB -0.221 38.268 38.487 0.003 0.000 0.983 356 N HN 0.558 nan 8.380 nan 0.000 0.429 357 E N 0.095 120.295 120.200 -0.000 0.000 2.150 357 E HA -0.069 4.279 4.350 -0.003 0.000 0.193 357 E C 1.960 178.532 176.600 -0.045 0.000 0.985 357 E CA 0.759 57.145 56.400 -0.022 0.000 0.814 357 E CB -0.131 29.540 29.700 -0.047 0.000 0.752 357 E HN 0.369 nan 8.360 nan 0.000 0.466 358 G N 0.429 109.204 108.800 -0.042 0.000 2.422 358 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.218 358 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.218 358 G C 1.199 175.967 174.900 -0.220 0.000 1.146 358 G CA 0.323 45.341 45.100 -0.137 0.000 0.769 358 G HN 0.137 nan 8.290 nan 0.000 0.547 359 F N 1.304 121.139 119.950 -0.191 0.000 2.259 359 F HA 0.076 4.602 4.527 -0.003 0.000 0.298 359 F C 2.358 177.856 175.800 -0.503 0.000 1.088 359 F CA 0.952 58.769 58.000 -0.305 0.000 1.358 359 F CB 0.007 38.936 39.000 -0.119 0.000 1.040 359 F HN 0.048 nan 8.300 nan 0.000 0.505 360 D N 0.297 120.657 120.400 -0.066 0.000 2.097 360 D HA -0.137 4.501 4.640 -0.003 0.000 0.197 360 D C 2.503 178.742 176.300 -0.102 0.000 0.984 360 D CA 1.120 55.106 54.000 -0.023 0.000 0.826 360 D CB -0.579 40.232 40.800 0.019 0.000 0.973 360 D HN 0.211 nan 8.370 nan 0.000 0.460 361 L N 0.297 121.420 121.223 -0.168 0.000 2.081 361 L HA -0.198 4.141 4.340 -0.003 0.000 0.212 361 L C 2.495 179.237 176.870 -0.213 0.000 1.080 361 L CA 0.572 55.272 54.840 -0.235 0.000 0.754 361 L CB -0.305 41.515 42.059 -0.398 0.000 0.893 361 L HN 0.069 nan 8.230 nan 0.000 0.433 362 L N -0.823 120.240 121.223 -0.268 0.000 2.056 362 L HA -0.228 4.110 4.340 -0.003 0.000 0.207 362 L C 2.408 179.229 176.870 -0.081 0.000 1.078 362 L CA 1.812 56.518 54.840 -0.224 0.000 0.749 362 L CB -0.450 41.401 42.059 -0.347 0.000 0.901 362 L HN 0.244 nan 8.230 nan 0.000 0.433 363 H N -1.649 117.422 119.070 0.001 0.000 2.457 363 H HA -0.080 4.474 4.556 -0.003 0.000 0.294 363 H C 2.232 177.565 175.328 0.009 0.000 1.064 363 H CA 1.003 57.067 56.048 0.026 0.000 1.330 363 H CB 0.005 29.795 29.762 0.047 0.000 1.395 363 H HN 0.520 nan 8.280 nan 0.000 0.541 364 S N -0.756 114.995 115.700 0.085 0.000 2.496 364 S HA 0.094 4.562 4.470 -0.003 0.000 0.224 364 S C 1.970 176.581 174.600 0.019 0.000 0.996 364 S CA 0.389 58.614 58.200 0.041 0.000 0.927 364 S CB 0.266 63.471 63.200 0.008 0.000 0.774 364 S HN 0.655 nan 8.310 nan 0.000 0.524 365 G N 1.473 110.278 108.800 0.009 0.000 2.159 365 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.256 365 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.256 365 G C 0.917 175.816 174.900 -0.002 0.000 0.977 365 G CA 0.465 45.570 45.100 0.007 0.000 0.652 365 G HN 0.403 nan 8.290 nan 0.000 0.531 366 K N 0.567 120.955 120.400 -0.020 0.000 2.186 366 K HA 0.134 4.452 4.320 -0.003 0.000 0.202 366 K C 1.735 178.366 176.600 0.052 0.000 1.052 366 K CA 1.225 57.519 56.287 0.011 0.000 0.965 366 K CB -0.072 32.427 32.500 -0.001 0.000 0.746 366 K HN 0.801 nan 8.250 nan 0.000 0.457 367 S N -0.515 115.148 115.700 -0.062 0.000 2.651 367 S HA 0.511 4.980 4.470 -0.003 0.000 0.291 367 S C 1.164 175.772 174.600 0.014 0.000 1.141 367 S CA -0.891 57.294 58.200 -0.025 0.000 1.027 367 S CB 1.599 64.635 63.200 -0.273 0.000 1.043 367 S HN -0.029 nan 8.310 nan 0.000 0.530 368 I N -0.238 120.368 120.570 0.059 0.000 4.728 368 I HA 0.322 4.490 4.170 -0.003 0.000 0.233 368 I C 0.480 176.605 176.117 0.014 0.000 1.004 368 I CA -0.409 60.916 61.300 0.041 0.000 1.677 368 I CB 0.083 38.120 38.000 0.062 0.000 1.509 368 I HN 0.369 nan 8.210 nan 0.000 0.463 369 R N 1.626 122.145 120.500 0.032 0.000 2.387 369 R HA 0.464 4.802 4.340 -0.003 0.000 0.314 369 R C -1.168 175.143 176.300 0.019 0.000 0.958 369 R CA -0.260 55.843 56.100 0.006 0.000 0.846 369 R CB 1.519 31.827 30.300 0.013 0.000 1.147 369 R HN 0.182 nan 8.270 nan 0.000 0.447 370 T N 4.161 118.698 114.554 -0.027 0.000 2.797 370 T HA 0.487 4.835 4.350 -0.003 0.000 0.279 370 T C 0.259 174.944 174.700 -0.025 0.000 0.991 370 T CA -0.527 61.566 62.100 -0.013 0.000 0.979 370 T CB 1.108 69.923 68.868 -0.088 0.000 0.943 370 T HN 0.194 nan 8.240 nan 0.000 0.444 371 I N 3.866 124.436 120.570 -0.001 0.000 2.359 371 I HA 0.380 4.548 4.170 -0.003 0.000 0.294 371 I C -0.100 176.006 176.117 -0.017 0.000 0.987 371 I CA -0.932 60.370 61.300 0.003 0.000 1.225 371 I CB 1.262 39.271 38.000 0.015 0.000 1.366 371 I HN 0.492 nan 8.210 nan 0.000 0.466 372 L N 6.227 127.437 121.223 -0.022 0.000 2.265 372 L HA 0.429 4.768 4.340 -0.003 0.000 0.289 372 L C -0.204 176.584 176.870 -0.137 0.000 1.033 372 L CA -0.443 54.333 54.840 -0.107 0.000 0.814 372 L CB 1.075 43.046 42.059 -0.147 0.000 1.203 372 L HN 0.378 nan 8.230 nan 0.000 0.423 373 M N 3.496 123.029 119.600 -0.112 0.000 2.157 373 M HA 0.406 4.884 4.480 -0.003 0.000 0.354 373 M C -0.291 175.952 176.300 -0.095 0.000 1.170 373 M CA -0.236 55.050 55.300 -0.024 0.000 1.060 373 M CB 0.960 33.569 32.600 0.014 0.000 1.615 373 M HN 0.219 nan 8.290 nan 0.000 0.460 374 F N 0.000 119.938 119.950 -0.020 0.000 2.286 374 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 374 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 374 F CB 0.000 38.859 39.000 -0.234 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574