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 2jj1_1_J DATA FIRST_RESID 16 DATA SEQUENCE ILGADTSVDL EETGRVLSIG DGIARVHGLR NVQAEEMVEF SSGLKGMSLN DATA SEQUENCE LEPDNVGVVV FGNDKLIKEG DIVKRTGAIV DVPVGEELLG RVVDALGNAI DATA SEQUENCE DGKGPIGSKA RRRVGLKAPG IIPRISVREP MQTGIKAVDS LVPIGRGQRE DATA SEQUENCE LIIGDRQTGK TSIAIDTIIN QKRFNDGTDE KKKLYCIYVA IGQKRSTVAQ DATA SEQUENCE LVKRLTDADA MKYTIVVSAT ASDAAPLQYL APYSGCSMGE YFRDNGKHAL DATA SEQUENCE IIYDDLSKQA VAYRQMSLLL RRPPGREAYP GDVFYLHSRL LERAAKMNDA DATA SEQUENCE FGGGSLTALP VIETQAGDVS AYIPTNVISI TDGQIFLETE LFYKGIRPAI DATA SEQUENCE NVGLSVSRVG SAAQTRAMKQ VAGTMKLELA QYREVAAFAQ FGSDLDAATQ DATA SEQUENCE QLLSRGVRLT ELLKQGQYSP MAIEEQVAVI YAGVRGYLDK LEPSKITKFE DATA SEQUENCE NAFLSHVISQ HQALLSKIRT DGKISEESDA KLKEIVTNFL AGFEA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.002 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 38.001 38.000 0.002 0.000 1.214 17 L N 1.781 123.005 121.223 0.002 0.000 2.360 17 L HA 0.961 5.301 4.340 0.000 0.000 0.271 17 L C 0.534 177.405 176.870 0.003 0.000 1.057 17 L CA -0.153 54.689 54.840 0.002 0.000 0.803 17 L CB 0.802 42.863 42.059 0.003 0.000 1.207 17 L HN 0.633 nan 8.230 nan 0.000 0.445 18 G N 1.109 109.910 108.800 0.003 0.000 2.360 18 G HA2 0.499 4.459 3.960 0.000 0.000 0.279 18 G HA3 0.499 4.459 3.960 0.000 0.000 0.279 18 G C 0.213 175.115 174.900 0.003 0.000 1.189 18 G CA -0.071 45.031 45.100 0.003 0.000 0.941 18 G HN 1.124 nan 8.290 nan 0.000 0.445 19 A N 3.077 125.900 122.820 0.003 0.000 2.531 19 A HA 0.261 4.581 4.320 0.000 0.000 0.236 19 A C 0.670 178.257 177.584 0.004 0.000 1.062 19 A CA -0.191 51.849 52.037 0.004 0.000 0.760 19 A CB 0.318 19.320 19.000 0.005 0.000 0.995 19 A HN 0.677 nan 8.150 nan 0.000 0.501 20 D N 1.667 122.070 120.400 0.005 0.000 2.346 20 D HA 0.154 4.794 4.640 0.000 0.000 0.260 20 D C 1.211 177.515 176.300 0.006 0.000 1.252 20 D CA 0.928 54.931 54.000 0.005 0.000 0.895 20 D CB 0.500 41.304 40.800 0.007 0.000 1.097 20 D HN 0.527 nan 8.370 nan 0.000 0.489 21 T N -0.570 113.987 114.554 0.004 0.000 3.176 21 T HA 0.031 4.381 4.350 0.000 0.000 0.263 21 T C 1.478 176.180 174.700 0.003 0.000 1.021 21 T CA 0.110 62.212 62.100 0.004 0.000 0.905 21 T CB -0.235 68.634 68.868 0.002 0.000 1.057 21 T HN 0.210 nan 8.240 nan 0.000 0.558 22 S N 0.381 116.083 115.700 0.004 0.000 2.515 22 S HA 0.062 4.532 4.470 0.000 0.000 0.231 22 S C 1.225 175.827 174.600 0.003 0.000 0.987 22 S CA 0.073 58.274 58.200 0.003 0.000 0.936 22 S CB -0.333 62.869 63.200 0.004 0.000 0.766 22 S HN 0.350 nan 8.310 nan 0.000 0.528 23 V N 3.084 123.001 119.914 0.005 0.000 3.070 23 V HA 0.121 4.241 4.120 0.000 0.000 0.345 23 V C 0.228 176.326 176.094 0.007 0.000 1.403 23 V CA -0.369 61.935 62.300 0.007 0.000 1.155 23 V CB -0.395 31.436 31.823 0.014 0.000 1.140 23 V HN 0.644 nan 8.190 nan 0.000 0.505 24 D N 0.380 120.782 120.400 0.002 0.000 2.474 24 D HA -0.118 4.522 4.640 0.000 0.000 0.232 24 D C 1.014 177.309 176.300 -0.008 0.000 1.177 24 D CA 0.134 54.133 54.000 -0.001 0.000 0.876 24 D CB 1.456 42.254 40.800 -0.005 0.000 1.208 24 D HN 0.248 nan 8.370 nan 0.000 0.464 25 L N 0.699 121.915 121.223 -0.012 0.000 2.610 25 L HA -0.062 4.278 4.340 0.000 0.000 0.232 25 L C 2.213 179.048 176.870 -0.058 0.000 1.149 25 L CA 0.461 55.279 54.840 -0.036 0.000 0.872 25 L CB -0.375 41.656 42.059 -0.046 0.000 0.992 25 L HN 0.479 nan 8.230 nan 0.000 0.447 26 E N -0.018 120.157 120.200 -0.040 0.000 2.060 26 E HA -0.098 4.252 4.350 0.000 0.000 0.189 26 E C 1.305 177.881 176.600 -0.040 0.000 0.974 26 E CA 0.642 57.017 56.400 -0.041 0.000 0.808 26 E CB 0.267 29.950 29.700 -0.029 0.000 0.768 26 E HN 0.346 nan 8.360 nan 0.000 0.453 27 E N 0.453 120.633 120.200 -0.033 0.000 2.481 27 E HA 0.049 4.399 4.350 0.000 0.000 0.198 27 E C 0.426 177.003 176.600 -0.038 0.000 1.027 27 E CA 0.347 56.728 56.400 -0.032 0.000 0.900 27 E CB 1.072 30.759 29.700 -0.023 0.000 0.993 27 E HN 0.247 nan 8.360 nan 0.000 0.482 28 T N -3.301 111.229 114.554 -0.040 0.000 2.792 28 T HA 0.727 5.077 4.350 0.000 0.000 0.303 28 T C 0.003 174.678 174.700 -0.042 0.000 1.310 28 T CA -0.484 61.591 62.100 -0.042 0.000 1.007 28 T CB 2.245 71.098 68.868 -0.024 0.000 1.335 28 T HN -0.005 nan 8.240 nan 0.000 0.504 29 G N -0.115 108.664 108.800 -0.034 0.000 2.687 29 G HA2 0.702 4.662 3.960 0.000 0.000 0.291 29 G HA3 0.702 4.662 3.960 0.000 0.000 0.291 29 G C -1.872 173.050 174.900 0.038 0.000 1.420 29 G CA -1.104 43.990 45.100 -0.010 0.000 0.796 29 G HN 0.792 nan 8.290 nan 0.000 0.485 30 R N -0.435 120.125 120.500 0.100 0.000 2.561 30 R HA 0.497 4.837 4.340 0.000 0.000 0.297 30 R C -0.654 175.717 176.300 0.118 0.000 0.969 30 R CA -0.721 55.444 56.100 0.107 0.000 0.879 30 R CB 2.548 32.911 30.300 0.106 0.000 1.178 30 R HN 0.335 nan 8.270 nan 0.000 0.445 31 V N 5.747 125.729 119.914 0.112 0.000 2.475 31 V HA -0.096 4.024 4.120 0.000 0.000 0.292 31 V C 1.611 177.750 176.094 0.075 0.000 1.003 31 V CA 0.766 63.135 62.300 0.116 0.000 1.120 31 V CB 0.091 31.997 31.823 0.137 0.000 0.937 31 V HN 0.780 nan 8.190 nan 0.000 0.476 32 L N 3.944 125.209 121.223 0.070 0.000 2.127 32 L HA 0.091 4.431 4.340 0.000 0.000 0.203 32 L C 1.001 177.886 176.870 0.025 0.000 1.080 32 L CA 1.168 56.030 54.840 0.037 0.000 0.768 32 L CB 0.100 42.183 42.059 0.040 0.000 0.924 32 L HN 0.855 nan 8.230 nan 0.000 0.444 33 S N -1.059 114.660 115.700 0.032 0.000 2.535 33 S HA 0.563 5.033 4.470 0.000 0.000 0.272 33 S C -1.090 173.518 174.600 0.014 0.000 1.149 33 S CA -0.806 57.404 58.200 0.016 0.000 0.888 33 S CB 2.533 65.738 63.200 0.008 0.000 1.110 33 S HN 0.036 nan 8.310 nan 0.000 0.463 34 I N 1.346 121.913 120.570 -0.005 0.000 2.533 34 I HA 0.887 5.058 4.170 0.000 0.000 0.290 34 I C -0.299 175.799 176.117 -0.033 0.000 1.056 34 I CA 0.111 61.395 61.300 -0.026 0.000 1.057 34 I CB 1.625 39.592 38.000 -0.056 0.000 1.240 34 I HN 1.186 nan 8.210 nan 0.000 0.423 35 G N 4.561 113.339 108.800 -0.037 0.000 2.766 35 G HA2 0.352 4.313 3.960 0.000 0.000 0.297 35 G HA3 0.352 4.313 3.960 0.000 0.000 0.297 35 G C -1.076 173.800 174.900 -0.040 0.000 1.431 35 G CA -0.568 44.511 45.100 -0.035 0.000 1.042 35 G HN 0.705 nan 8.290 nan 0.000 0.542 36 D N 0.520 120.897 120.400 -0.039 0.000 2.702 36 D HA -0.248 4.392 4.640 0.000 0.000 0.233 36 D C 1.601 177.874 176.300 -0.045 0.000 1.164 36 D CA 2.275 56.252 54.000 -0.037 0.000 0.638 36 D CB -0.957 39.823 40.800 -0.033 0.000 1.041 36 D HN 2.066 nan 8.370 nan 0.000 0.422 37 G N -0.782 107.983 108.800 -0.059 0.000 2.184 37 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 37 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 37 G C 0.251 175.109 174.900 -0.070 0.000 0.975 37 G CA 0.266 45.324 45.100 -0.070 0.000 0.642 37 G HN 0.491 nan 8.290 nan 0.000 0.536 38 I N 1.357 121.894 120.570 -0.055 0.000 2.328 38 I HA 0.629 4.799 4.170 0.000 0.000 0.287 38 I C 0.596 176.705 176.117 -0.014 0.000 1.012 38 I CA -0.876 60.402 61.300 -0.038 0.000 1.195 38 I CB 0.906 38.885 38.000 -0.036 0.000 1.350 38 I HN 0.314 nan 8.210 nan 0.000 0.464 39 A N 8.006 130.843 122.820 0.029 0.000 2.249 39 A HA 0.589 4.909 4.320 0.000 0.000 0.314 39 A C 0.158 177.794 177.584 0.087 0.000 1.290 39 A CA -0.748 51.339 52.037 0.083 0.000 0.893 39 A CB 0.582 19.713 19.000 0.218 0.000 1.165 39 A HN 0.559 nan 8.150 nan 0.000 0.530 40 R N 1.606 122.141 120.500 0.059 0.000 2.340 40 R HA 0.450 4.790 4.340 0.000 0.000 0.300 40 R C -0.966 175.378 176.300 0.073 0.000 1.069 40 R CA -0.172 55.959 56.100 0.051 0.000 0.984 40 R CB 1.170 31.490 30.300 0.034 0.000 1.003 40 R HN 0.423 nan 8.270 nan 0.000 0.459 41 V N 3.233 123.185 119.914 0.064 0.000 2.577 41 V HA 0.123 4.244 4.120 0.000 0.000 0.303 41 V C -0.200 175.942 176.094 0.079 0.000 1.042 41 V CA -1.006 61.338 62.300 0.073 0.000 0.872 41 V CB 1.544 33.388 31.823 0.035 0.000 0.998 41 V HN 0.744 nan 8.190 nan 0.000 0.423 42 H N 3.322 122.396 119.070 0.006 0.000 2.732 42 H HA 0.592 5.149 4.556 0.000 0.000 0.351 42 H C 0.753 176.078 175.328 -0.006 0.000 1.090 42 H CA 1.778 57.826 56.048 0.001 0.000 1.431 42 H CB 1.058 30.823 29.762 0.004 0.000 1.447 42 H HN 1.136 nan 8.280 nan 0.000 0.582 43 G N 3.021 111.492 108.800 -0.548 0.000 2.509 43 G HA2 -0.268 3.692 3.960 0.000 0.000 0.256 43 G HA3 -0.268 3.692 3.960 0.000 0.000 0.256 43 G C 0.060 174.854 174.900 -0.177 0.000 1.152 43 G CA -0.271 44.598 45.100 -0.386 0.000 0.951 43 G HN 1.244 nan 8.290 nan 0.000 0.559 44 L N -0.448 120.704 121.223 -0.118 0.000 3.660 44 L HA -0.217 4.123 4.340 0.000 0.000 0.440 44 L C 2.198 179.021 176.870 -0.079 0.000 1.262 44 L CA 0.725 55.514 54.840 -0.085 0.000 0.837 44 L CB -0.643 41.368 42.059 -0.079 0.000 1.689 44 L HN 0.635 nan 8.230 nan 0.000 0.890 45 R N 0.046 120.496 120.500 -0.084 0.000 2.170 45 R HA -0.095 4.245 4.340 0.000 0.000 0.242 45 R C 1.363 177.634 176.300 -0.048 0.000 1.145 45 R CA 1.499 57.558 56.100 -0.070 0.000 0.984 45 R CB -0.418 29.842 30.300 -0.066 0.000 0.869 45 R HN 0.557 nan 8.270 nan 0.000 0.455 46 N N -0.039 118.635 118.700 -0.043 0.000 2.230 46 N HA 0.028 4.768 4.740 0.000 0.000 0.202 46 N C -0.155 175.337 175.510 -0.029 0.000 1.119 46 N CA -0.023 53.008 53.050 -0.032 0.000 0.851 46 N CB 0.421 38.892 38.487 -0.027 0.000 0.990 46 N HN -0.010 nan 8.380 nan 0.000 0.497 47 V N -0.684 119.209 119.914 -0.035 0.000 2.999 47 V HA 0.112 4.232 4.120 0.000 0.000 0.307 47 V C 0.523 176.604 176.094 -0.021 0.000 1.084 47 V CA -0.558 61.724 62.300 -0.031 0.000 1.155 47 V CB 0.510 32.309 31.823 -0.039 0.000 0.975 47 V HN 0.075 nan 8.190 nan 0.000 0.490 48 Q N 1.551 121.343 119.800 -0.013 0.000 2.214 48 Q HA 0.676 5.016 4.340 0.000 0.000 0.251 48 Q C 0.125 176.125 176.000 -0.001 0.000 0.936 48 Q CA -0.538 55.263 55.803 -0.005 0.000 0.894 48 Q CB 1.726 30.464 28.738 0.001 0.000 1.252 48 Q HN 1.106 nan 8.270 nan 0.000 0.448 49 A N 1.838 124.660 122.820 0.004 0.000 2.520 49 A HA 0.043 4.363 4.320 0.000 0.000 0.245 49 A C 0.163 177.758 177.584 0.019 0.000 1.072 49 A CA 0.391 52.434 52.037 0.010 0.000 0.761 49 A CB -0.224 18.784 19.000 0.013 0.000 1.004 49 A HN 0.993 nan 8.150 nan 0.000 0.499 50 E N -0.702 119.515 120.200 0.027 0.000 3.927 50 E HA -0.215 4.135 4.350 0.000 0.000 0.330 50 E C 0.213 176.846 176.600 0.054 0.000 0.751 50 E CA 1.259 57.687 56.400 0.046 0.000 1.254 50 E CB -1.376 28.348 29.700 0.041 0.000 1.643 50 E HN 0.958 nan 8.360 nan 0.000 0.430 51 E N 0.846 121.067 120.200 0.035 0.000 2.373 51 E HA 0.220 4.570 4.350 0.000 0.000 0.267 51 E C -0.052 176.580 176.600 0.053 0.000 1.032 51 E CA -0.286 56.134 56.400 0.032 0.000 0.889 51 E CB 0.640 30.345 29.700 0.007 0.000 0.984 51 E HN 0.083 nan 8.360 nan 0.000 0.425 52 M N 5.659 125.301 119.600 0.070 0.000 2.185 52 M HA 0.209 4.689 4.480 0.000 0.000 0.357 52 M C -1.132 175.188 176.300 0.034 0.000 1.260 52 M CA -0.335 55.027 55.300 0.104 0.000 1.124 52 M CB 0.978 33.643 32.600 0.108 0.000 1.600 52 M HN 0.369 nan 8.290 nan 0.000 0.467 53 V N 1.769 121.686 119.914 0.004 0.000 3.046 53 V HA 0.739 4.859 4.120 0.000 0.000 0.316 53 V C -0.921 175.104 176.094 -0.116 0.000 1.104 53 V CA -0.783 61.453 62.300 -0.107 0.000 1.006 53 V CB 2.106 33.783 31.823 -0.243 0.000 1.058 53 V HN 0.856 nan 8.190 nan 0.000 0.440 54 E N 1.441 121.542 120.200 -0.165 0.000 2.199 54 E HA 0.547 4.897 4.350 0.000 0.000 0.265 54 E C -1.574 174.922 176.600 -0.173 0.000 0.882 54 E CA -0.400 55.951 56.400 -0.082 0.000 0.759 54 E CB 2.162 31.859 29.700 -0.005 0.000 1.148 54 E HN 0.643 nan 8.360 nan 0.000 0.412 55 F N 0.891 120.862 119.950 0.035 0.000 2.380 55 F HA 0.021 4.548 4.527 -0.000 0.000 0.325 55 F C 2.095 177.910 175.800 0.025 0.000 1.136 55 F CA -0.050 57.965 58.000 0.026 0.000 1.171 55 F CB 1.039 40.053 39.000 0.023 0.000 1.230 55 F HN 0.507 nan 8.300 nan 0.000 0.554 56 S N -0.424 115.410 115.700 0.223 0.000 2.383 56 S HA -0.214 4.256 4.470 0.000 0.000 0.229 56 S C 1.718 176.386 174.600 0.113 0.000 1.030 56 S CA 1.333 59.609 58.200 0.127 0.000 1.002 56 S CB -1.069 62.190 63.200 0.098 0.000 0.829 56 S HN 0.658 nan 8.310 nan 0.000 0.467 57 S N 0.489 116.266 115.700 0.128 0.000 2.603 57 S HA 0.419 4.889 4.470 0.000 0.000 0.229 57 S C 1.610 176.261 174.600 0.086 0.000 0.972 57 S CA 0.437 58.685 58.200 0.080 0.000 0.935 57 S CB -0.740 62.484 63.200 0.039 0.000 0.769 57 S HN 1.501 nan 8.310 nan 0.000 0.536 58 G N 0.576 109.447 108.800 0.118 0.000 2.195 58 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 58 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 58 G C -0.028 174.955 174.900 0.138 0.000 0.984 58 G CA 0.041 45.205 45.100 0.107 0.000 0.633 58 G HN 0.528 nan 8.290 nan 0.000 0.525 59 L N 0.796 122.128 121.223 0.181 0.000 2.416 59 L HA 0.405 4.745 4.340 0.000 0.000 0.272 59 L C 0.948 178.034 176.870 0.361 0.000 1.161 59 L CA 0.017 54.994 54.840 0.228 0.000 0.845 59 L CB 0.678 42.822 42.059 0.142 0.000 1.119 59 L HN 0.087 nan 8.230 nan 0.000 0.464 60 K N 1.207 121.807 120.400 0.334 0.000 2.095 60 K HA 0.734 5.054 4.320 0.000 0.000 0.252 60 K C 0.011 176.912 176.600 0.501 0.000 0.977 60 K CA -0.480 56.029 56.287 0.371 0.000 0.900 60 K CB 1.756 34.440 32.500 0.307 0.000 1.060 60 K HN 0.740 nan 8.250 nan 0.000 0.449 61 G N 0.660 109.679 108.800 0.364 0.000 2.695 61 G HA2 0.571 4.531 3.960 0.000 0.000 0.290 61 G HA3 0.571 4.531 3.960 0.000 0.000 0.290 61 G C -1.786 173.126 174.900 0.020 0.000 1.410 61 G CA -0.733 44.420 45.100 0.089 0.000 0.844 61 G HN 0.482 nan 8.290 nan 0.000 0.478 62 M N 1.169 120.629 119.600 -0.234 0.000 2.321 62 M HA 0.497 4.977 4.480 0.000 0.000 0.315 62 M C -0.530 175.732 176.300 -0.063 0.000 1.052 62 M CA -0.579 54.699 55.300 -0.036 0.000 0.936 62 M CB 1.804 34.421 32.600 0.029 0.000 1.639 62 M HN 0.416 nan 8.290 nan 0.000 0.433 63 S N 5.683 121.372 115.700 -0.019 0.000 2.474 63 S HA 0.354 4.825 4.470 0.000 0.000 0.276 63 S C 0.566 175.159 174.600 -0.011 0.000 1.227 63 S CA -0.537 57.647 58.200 -0.026 0.000 1.050 63 S CB 0.661 63.846 63.200 -0.024 0.000 0.939 63 S HN 0.772 nan 8.310 nan 0.000 0.490 64 L N 1.882 123.092 121.223 -0.021 0.000 2.730 64 L HA 0.290 4.630 4.340 0.000 0.000 0.236 64 L C -0.214 176.654 176.870 -0.003 0.000 1.061 64 L CA 0.185 55.020 54.840 -0.009 0.000 0.898 64 L CB 0.132 42.176 42.059 -0.026 0.000 1.270 64 L HN 0.401 nan 8.230 nan 0.000 0.500 65 N N 1.322 120.016 118.700 -0.011 0.000 2.476 65 N HA 0.436 5.176 4.740 0.000 0.000 0.257 65 N C -1.064 174.442 175.510 -0.008 0.000 0.970 65 N CA -0.064 52.982 53.050 -0.006 0.000 0.938 65 N CB 1.237 39.719 38.487 -0.009 0.000 1.144 65 N HN 0.023 nan 8.380 nan 0.000 0.500 66 L N 1.847 123.067 121.223 -0.006 0.000 2.265 66 L HA 0.480 4.820 4.340 0.000 0.000 0.289 66 L C 0.380 177.246 176.870 -0.007 0.000 1.033 66 L CA -0.413 54.422 54.840 -0.009 0.000 0.814 66 L CB 0.799 42.852 42.059 -0.010 0.000 1.203 66 L HN 0.342 nan 8.230 nan 0.000 0.423 67 E N 3.318 123.513 120.200 -0.008 0.000 2.320 67 E HA 0.341 4.691 4.350 0.000 0.000 0.264 67 E C -1.798 174.798 176.600 -0.006 0.000 0.923 67 E CA -1.804 54.594 56.400 -0.004 0.000 0.796 67 E CB 1.916 31.616 29.700 -0.000 0.000 1.262 67 E HN 0.284 nan 8.360 nan 0.000 0.428 68 P HA -0.184 nan 4.420 nan 0.000 0.217 68 P C 0.411 177.710 177.300 -0.003 0.000 1.148 68 P CA 1.518 64.616 63.100 -0.003 0.000 0.828 68 P CB 0.182 31.883 31.700 0.002 0.000 0.783 69 D N -2.960 117.445 120.400 0.008 0.000 2.498 69 D HA 0.023 4.663 4.640 0.000 0.000 0.223 69 D C 0.170 176.492 176.300 0.037 0.000 1.125 69 D CA -0.172 53.844 54.000 0.027 0.000 0.835 69 D CB -0.772 40.057 40.800 0.049 0.000 1.086 69 D HN 0.272 nan 8.370 nan 0.000 0.510 70 N N -0.937 117.775 118.700 0.019 0.000 2.509 70 N HA 0.543 5.283 4.740 0.000 0.000 0.280 70 N C -1.644 173.866 175.510 0.000 0.000 1.306 70 N CA -1.006 52.057 53.050 0.022 0.000 0.782 70 N CB 2.234 40.740 38.487 0.032 0.000 1.493 70 N HN -0.189 nan 8.380 nan 0.000 0.498 71 V N 0.084 119.998 119.914 0.001 0.000 2.444 71 V HA 0.649 4.769 4.120 0.000 0.000 0.294 71 V C 0.458 176.552 176.094 -0.001 0.000 1.022 71 V CA -0.833 61.461 62.300 -0.010 0.000 0.850 71 V CB 1.174 32.981 31.823 -0.026 0.000 0.992 71 V HN 0.913 nan 8.190 nan 0.000 0.426 72 G N 4.428 113.224 108.800 -0.006 0.000 2.396 72 G HA2 0.452 4.412 3.960 0.000 0.000 0.292 72 G HA3 0.452 4.412 3.960 0.000 0.000 0.292 72 G C -0.538 174.352 174.900 -0.017 0.000 1.106 72 G CA -0.010 45.085 45.100 -0.009 0.000 1.055 72 G HN 0.525 nan 8.290 nan 0.000 0.424 73 V N 3.523 123.437 119.914 -0.000 0.000 2.495 73 V HA 0.334 4.454 4.120 0.000 0.000 0.298 73 V C -0.009 176.075 176.094 -0.016 0.000 1.031 73 V CA -0.833 61.466 62.300 -0.001 0.000 0.871 73 V CB 1.913 33.770 31.823 0.057 0.000 0.988 73 V HN 0.438 nan 8.190 nan 0.000 0.432 74 V N 5.689 125.534 119.914 -0.115 0.000 2.394 74 V HA 0.362 4.483 4.120 0.000 0.000 0.282 74 V C -0.079 175.836 176.094 -0.299 0.000 1.031 74 V CA -0.347 61.832 62.300 -0.202 0.000 0.881 74 V CB 2.076 33.739 31.823 -0.265 0.000 0.982 74 V HN 0.655 nan 8.190 nan 0.000 0.451 75 V N 7.027 126.833 119.914 -0.180 0.000 2.408 75 V HA 0.247 4.367 4.120 0.000 0.000 0.267 75 V C 0.453 176.483 176.094 -0.106 0.000 1.047 75 V CA -0.017 62.213 62.300 -0.117 0.000 0.937 75 V CB 0.805 32.550 31.823 -0.132 0.000 0.999 75 V HN 0.797 nan 8.190 nan 0.000 0.472 76 F N 4.157 124.175 119.950 0.114 0.000 2.778 76 F HA 0.453 4.980 4.527 0.000 0.000 0.295 76 F C 1.318 177.159 175.800 0.069 0.000 1.262 76 F CA 0.422 58.480 58.000 0.097 0.000 1.429 76 F CB 0.101 39.166 39.000 0.108 0.000 1.072 76 F HN 0.722 nan 8.300 nan 0.000 0.514 77 G N -0.510 108.389 108.800 0.166 0.000 2.435 77 G HA2 0.001 3.961 3.960 0.000 0.000 0.296 77 G HA3 0.001 3.961 3.960 0.000 0.000 0.296 77 G C -1.593 173.324 174.900 0.029 0.000 1.240 77 G CA -0.974 44.186 45.100 0.100 0.000 0.872 77 G HN -0.070 nan 8.290 nan 0.000 0.480 78 N N 1.332 120.038 118.700 0.010 0.000 2.468 78 N HA 0.091 4.831 4.740 0.000 0.000 0.265 78 N C 0.746 176.216 175.510 -0.066 0.000 1.199 78 N CA 0.393 53.433 53.050 -0.018 0.000 0.928 78 N CB 1.384 39.865 38.487 -0.010 0.000 1.059 78 N HN 0.561 nan 8.380 nan 0.000 0.467 79 D N 3.718 124.070 120.400 -0.081 0.000 2.347 79 D HA -0.157 4.483 4.640 0.000 0.000 0.213 79 D C 1.364 177.589 176.300 -0.124 0.000 0.985 79 D CA 0.722 54.640 54.000 -0.137 0.000 0.879 79 D CB -0.088 40.637 40.800 -0.125 0.000 0.919 79 D HN 0.745 nan 8.370 nan 0.000 0.526 80 K N 1.069 121.422 120.400 -0.079 0.000 2.113 80 K HA -0.173 4.147 4.320 0.000 0.000 0.208 80 K C 2.006 178.568 176.600 -0.064 0.000 1.047 80 K CA 1.304 57.555 56.287 -0.060 0.000 0.928 80 K CB -0.625 31.853 32.500 -0.037 0.000 0.716 80 K HN 0.196 nan 8.250 nan 0.000 0.446 81 L N 1.077 122.256 121.223 -0.074 0.000 2.291 81 L HA 0.107 4.447 4.340 0.000 0.000 0.214 81 L C 1.224 178.047 176.870 -0.078 0.000 1.120 81 L CA 0.241 55.045 54.840 -0.060 0.000 0.799 81 L CB -0.280 41.751 42.059 -0.047 0.000 0.925 81 L HN 0.130 nan 8.230 nan 0.000 0.446 82 I N 0.599 121.083 120.570 -0.143 0.000 2.496 82 I HA 0.061 4.232 4.170 0.000 0.000 0.285 82 I C 0.086 176.151 176.117 -0.087 0.000 1.080 82 I CA 0.443 61.642 61.300 -0.168 0.000 1.404 82 I CB 0.574 38.344 38.000 -0.384 0.000 1.403 82 I HN 0.084 nan 8.210 nan 0.000 0.539 83 K N 4.814 125.193 120.400 -0.035 0.000 2.443 83 K HA 0.325 4.645 4.320 0.000 0.000 0.251 83 K C -0.712 175.896 176.600 0.012 0.000 0.972 83 K CA -0.968 55.311 56.287 -0.013 0.000 0.833 83 K CB 1.839 34.336 32.500 -0.005 0.000 1.317 83 K HN 0.467 nan 8.250 nan 0.000 0.441 84 E N 0.356 120.562 120.200 0.009 0.000 2.568 84 E HA -0.092 4.258 4.350 0.000 0.000 0.262 84 E C 0.561 177.176 176.600 0.025 0.000 0.961 84 E CA 1.613 58.024 56.400 0.018 0.000 0.945 84 E CB 0.165 29.869 29.700 0.006 0.000 0.924 84 E HN 0.785 nan 8.360 nan 0.000 0.467 85 G N 3.883 112.704 108.800 0.036 0.000 2.199 85 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 85 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 85 G C -0.027 174.907 174.900 0.055 0.000 0.982 85 G CA 0.247 45.369 45.100 0.037 0.000 0.632 85 G HN 0.656 nan 8.290 nan 0.000 0.529 86 D N 0.295 120.741 120.400 0.075 0.000 2.423 86 D HA 0.394 5.034 4.640 0.000 0.000 0.238 86 D C 1.126 177.495 176.300 0.115 0.000 1.142 86 D CA 0.117 54.179 54.000 0.103 0.000 0.884 86 D CB 0.513 41.398 40.800 0.142 0.000 1.199 86 D HN 0.359 nan 8.370 nan 0.000 0.438 87 I N 1.885 122.513 120.570 0.096 0.000 2.441 87 I HA 0.115 4.285 4.170 0.000 0.000 0.287 87 I C -0.207 175.937 176.117 0.045 0.000 1.049 87 I CA -0.453 60.884 61.300 0.062 0.000 1.381 87 I CB 0.971 38.996 38.000 0.042 0.000 1.409 87 I HN -0.052 nan 8.210 nan 0.000 0.523 88 V N 6.910 126.805 119.914 -0.031 0.000 2.495 88 V HA 0.391 4.511 4.120 0.000 0.000 0.298 88 V C -0.094 175.917 176.094 -0.138 0.000 1.031 88 V CA -0.922 61.268 62.300 -0.184 0.000 0.871 88 V CB 1.523 33.169 31.823 -0.295 0.000 0.988 88 V HN 0.619 nan 8.190 nan 0.000 0.432 89 K N 3.819 124.131 120.400 -0.146 0.000 2.207 89 K HA 0.599 4.919 4.320 0.000 0.000 0.255 89 K C -0.370 176.171 176.600 -0.099 0.000 0.941 89 K CA -0.860 55.373 56.287 -0.089 0.000 0.825 89 K CB 2.242 34.712 32.500 -0.050 0.000 1.119 89 K HN 0.544 nan 8.250 nan 0.000 0.430 90 R N 0.665 121.124 120.500 -0.069 0.000 2.543 90 R HA 0.048 4.388 4.340 0.000 0.000 0.277 90 R C 0.545 176.824 176.300 -0.034 0.000 1.074 90 R CA 0.181 56.249 56.100 -0.053 0.000 1.076 90 R CB 0.492 30.768 30.300 -0.040 0.000 0.993 90 R HN 0.620 nan 8.270 nan 0.000 0.459 91 T N 0.710 115.250 114.554 -0.023 0.000 3.022 91 T HA 0.100 4.450 4.350 0.000 0.000 0.250 91 T C 1.311 176.008 174.700 -0.006 0.000 1.060 91 T CA 0.592 62.687 62.100 -0.009 0.000 1.013 91 T CB 0.407 69.278 68.868 0.004 0.000 0.982 91 T HN 0.952 nan 8.240 nan 0.000 0.508 92 G N 1.688 110.483 108.800 -0.008 0.000 2.220 92 G HA2 -0.186 3.774 3.960 0.000 0.000 0.269 92 G HA3 -0.186 3.774 3.960 0.000 0.000 0.269 92 G C 0.228 175.128 174.900 0.001 0.000 0.977 92 G CA 0.171 45.268 45.100 -0.006 0.000 0.634 92 G HN 0.935 nan 8.290 nan 0.000 0.539 93 A N 0.860 123.683 122.820 0.005 0.000 2.318 93 A HA 0.735 5.055 4.320 0.000 0.000 0.317 93 A C 0.505 178.101 177.584 0.020 0.000 1.159 93 A CA -0.729 51.314 52.037 0.010 0.000 0.799 93 A CB 0.848 19.853 19.000 0.008 0.000 1.194 93 A HN 0.542 nan 8.150 nan 0.000 0.479 94 I N 2.238 122.820 120.570 0.019 0.000 2.932 94 I HA -0.053 4.117 4.170 0.000 0.000 0.295 94 I C 0.810 176.945 176.117 0.030 0.000 1.227 94 I CA 0.339 61.655 61.300 0.027 0.000 1.429 94 I CB 0.098 38.110 38.000 0.020 0.000 1.339 94 I HN 0.367 nan 8.210 nan 0.000 0.589 95 V N 6.255 126.197 119.914 0.047 0.000 2.617 95 V HA -0.037 4.083 4.120 0.000 0.000 0.304 95 V C 0.198 176.294 176.094 0.003 0.000 1.040 95 V CA 0.221 62.542 62.300 0.036 0.000 1.149 95 V CB 0.204 32.070 31.823 0.072 0.000 0.914 95 V HN 0.945 nan 8.190 nan 0.000 0.487 96 D N 3.551 123.941 120.400 -0.016 0.000 2.559 96 D HA 0.717 5.357 4.640 0.000 0.000 0.250 96 D C -0.640 175.636 176.300 -0.040 0.000 1.135 96 D CA -0.645 53.343 54.000 -0.020 0.000 0.955 96 D CB 2.091 42.884 40.800 -0.012 0.000 1.442 96 D HN 0.508 nan 8.370 nan 0.000 0.471 97 V N -4.838 115.054 119.914 -0.036 0.000 3.078 97 V HA 0.769 4.889 4.120 0.000 0.000 0.311 97 V C -2.828 173.235 176.094 -0.051 0.000 1.138 97 V CA -2.301 59.970 62.300 -0.048 0.000 1.007 97 V CB 1.728 33.525 31.823 -0.043 0.000 1.045 97 V HN 0.599 nan 8.190 nan 0.000 0.432 98 P HA 0.363 nan 4.420 nan 0.000 0.269 98 P C -0.745 176.491 177.300 -0.107 0.000 1.217 98 P CA 0.101 63.153 63.100 -0.079 0.000 0.783 98 P CB 1.205 32.861 31.700 -0.074 0.000 0.898 99 V N 0.208 120.021 119.914 -0.169 0.000 3.167 99 V HA 0.761 4.881 4.120 0.000 0.000 0.293 99 V C 0.142 175.929 176.094 -0.511 0.000 1.379 99 V CA 0.373 62.510 62.300 -0.271 0.000 1.019 99 V CB 2.006 33.724 31.823 -0.175 0.000 1.115 99 V HN 1.103 nan 8.190 nan 0.000 0.442 100 G N 2.653 110.900 108.800 -0.920 0.000 2.347 100 G HA2 0.053 4.013 3.960 0.000 0.000 0.341 100 G HA3 0.053 4.013 3.960 0.000 0.000 0.341 100 G C -0.133 174.257 174.900 -0.850 0.000 1.287 100 G CA 0.031 44.313 45.100 -1.364 0.000 0.984 100 G HN 0.647 nan 8.290 nan 0.000 0.526 101 E N -0.216 119.647 120.200 -0.562 0.000 2.435 101 E HA 0.038 4.388 4.350 0.000 0.000 0.195 101 E C 1.802 178.339 176.600 -0.106 0.000 1.029 101 E CA 0.802 57.081 56.400 -0.202 0.000 0.865 101 E CB 0.164 29.824 29.700 -0.066 0.000 0.833 101 E HN 0.534 nan 8.360 nan 0.000 0.510 102 E N 0.488 120.601 120.200 -0.145 0.000 2.333 102 E HA -0.133 4.217 4.350 0.000 0.000 0.198 102 E C 1.483 178.047 176.600 -0.061 0.000 1.007 102 E CA 0.616 56.964 56.400 -0.087 0.000 0.845 102 E CB 0.017 29.658 29.700 -0.099 0.000 0.766 102 E HN 0.237 nan 8.360 nan 0.000 0.507 103 L N 0.040 121.220 121.223 -0.071 0.000 2.509 103 L HA 0.088 4.428 4.340 0.000 0.000 0.222 103 L C 0.292 177.179 176.870 0.029 0.000 1.123 103 L CA -0.162 54.662 54.840 -0.027 0.000 0.856 103 L CB 0.051 42.084 42.059 -0.043 0.000 0.985 103 L HN 0.073 nan 8.230 nan 0.000 0.456 104 L N 0.465 121.722 121.223 0.056 0.000 2.462 104 L HA 0.175 4.515 4.340 0.000 0.000 0.272 104 L C 1.328 178.228 176.870 0.050 0.000 1.166 104 L CA 0.603 55.498 54.840 0.091 0.000 0.880 104 L CB 0.317 42.454 42.059 0.130 0.000 1.142 104 L HN 0.318 nan 8.230 nan 0.000 0.473 105 G N 1.969 110.787 108.800 0.031 0.000 2.176 105 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 105 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 105 G C 0.277 175.174 174.900 -0.005 0.000 0.979 105 G CA -0.464 44.634 45.100 -0.003 0.000 0.641 105 G HN 0.452 nan 8.290 nan 0.000 0.530 106 R N -0.324 120.180 120.500 0.006 0.000 2.720 106 R HA 0.715 5.055 4.340 0.000 0.000 0.272 106 R C -0.210 176.096 176.300 0.009 0.000 0.991 106 R CA -0.781 55.321 56.100 0.002 0.000 1.010 106 R CB 1.652 31.952 30.300 -0.000 0.000 1.141 106 R HN 0.238 nan 8.270 nan 0.000 0.494 107 V N 2.586 122.504 119.914 0.007 0.000 2.384 107 V HA 0.403 4.524 4.120 0.000 0.000 0.287 107 V C 0.223 176.325 176.094 0.013 0.000 1.020 107 V CA -0.790 61.519 62.300 0.016 0.000 0.850 107 V CB 1.430 33.262 31.823 0.015 0.000 0.987 107 V HN 0.591 nan 8.190 nan 0.000 0.436 108 V N 1.263 121.187 119.914 0.016 0.000 3.046 108 V HA 0.841 4.961 4.120 0.000 0.000 0.316 108 V C -0.309 175.793 176.094 0.014 0.000 1.104 108 V CA -0.816 61.489 62.300 0.009 0.000 1.006 108 V CB 2.091 33.913 31.823 -0.002 0.000 1.058 108 V HN 0.786 nan 8.190 nan 0.000 0.440 109 D N 1.730 122.135 120.400 0.009 0.000 2.478 109 D HA 0.519 5.159 4.640 0.000 0.000 0.274 109 D C 1.222 177.524 176.300 0.002 0.000 1.234 109 D CA 0.036 54.045 54.000 0.014 0.000 1.069 109 D CB 0.834 41.644 40.800 0.017 0.000 1.113 109 D HN 0.794 nan 8.370 nan 0.000 0.571 110 A N -0.869 121.953 122.820 0.004 0.000 2.019 110 A HA -0.036 4.284 4.320 0.000 0.000 0.219 110 A C 2.156 179.705 177.584 -0.060 0.000 1.164 110 A CA 0.963 52.993 52.037 -0.011 0.000 0.644 110 A CB -0.827 18.182 19.000 0.015 0.000 0.805 110 A HN 0.507 nan 8.150 nan 0.000 0.449 111 L N -1.444 119.731 121.223 -0.079 0.000 2.607 111 L HA 0.273 4.613 4.340 0.000 0.000 0.228 111 L C 1.433 178.260 176.870 -0.071 0.000 1.123 111 L CA 0.459 55.228 54.840 -0.118 0.000 0.890 111 L CB 0.078 42.049 42.059 -0.148 0.000 1.103 111 L HN 0.531 nan 8.230 nan 0.000 0.468 112 G N 0.173 108.946 108.800 -0.045 0.000 2.137 112 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 112 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 112 G C -0.141 174.742 174.900 -0.029 0.000 1.002 112 G CA -0.376 44.702 45.100 -0.035 0.000 0.702 112 G HN 0.357 nan 8.290 nan 0.000 0.515 113 N N 0.806 119.494 118.700 -0.020 0.000 2.455 113 N HA 0.573 5.313 4.740 0.000 0.000 0.280 113 N C 0.646 176.152 175.510 -0.006 0.000 1.055 113 N CA 0.430 53.473 53.050 -0.012 0.000 0.961 113 N CB 1.558 40.042 38.487 -0.005 0.000 1.121 113 N HN 0.704 nan 8.380 nan 0.000 0.476 114 A N 1.960 124.776 122.820 -0.006 0.000 2.565 114 A HA 0.127 4.447 4.320 0.000 0.000 0.237 114 A C 1.219 178.805 177.584 0.003 0.000 1.053 114 A CA 0.243 52.278 52.037 -0.003 0.000 0.755 114 A CB -0.515 18.482 19.000 -0.005 0.000 0.980 114 A HN 0.849 nan 8.150 nan 0.000 0.506 115 I N -1.352 119.221 120.570 0.006 0.000 4.390 115 I HA 0.254 4.424 4.170 0.000 0.000 0.334 115 I C 0.253 176.374 176.117 0.008 0.000 1.379 115 I CA 0.050 61.355 61.300 0.009 0.000 1.197 115 I CB 0.637 38.647 38.000 0.015 0.000 1.396 115 I HN 0.428 nan 8.210 nan 0.000 0.511 116 D N 1.226 121.628 120.400 0.004 0.000 2.339 116 D HA 0.196 4.836 4.640 0.000 0.000 0.217 116 D C 1.550 177.850 176.300 -0.001 0.000 1.050 116 D CA 0.467 54.467 54.000 0.000 0.000 0.856 116 D CB 0.132 40.931 40.800 -0.003 0.000 0.922 116 D HN 0.437 nan 8.370 nan 0.000 0.518 117 G N 0.821 109.620 108.800 -0.000 0.000 2.225 117 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 117 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 117 G C 0.485 175.383 174.900 -0.003 0.000 1.060 117 G CA 0.279 45.379 45.100 -0.001 0.000 0.833 117 G HN 0.452 nan 8.290 nan 0.000 0.498 118 K N -0.288 120.110 120.400 -0.003 0.000 2.506 118 K HA 0.493 4.813 4.320 0.000 0.000 0.204 118 K C 1.230 177.827 176.600 -0.005 0.000 1.045 118 K CA 0.159 56.443 56.287 -0.005 0.000 1.074 118 K CB 0.975 33.472 32.500 -0.006 0.000 0.842 118 K HN 1.558 nan 8.250 nan 0.000 0.514 119 G N 2.472 111.270 108.800 -0.004 0.000 2.796 119 G HA2 -0.194 3.766 3.960 0.000 0.000 0.571 119 G HA3 -0.194 3.766 3.960 0.000 0.000 0.571 119 G C -2.680 172.215 174.900 -0.007 0.000 1.370 119 G CA -1.306 43.791 45.100 -0.005 0.000 0.856 119 G HN -0.010 nan 8.290 nan 0.000 0.538 120 P HA 0.305 nan 4.420 nan 0.000 0.266 120 P C 0.506 177.795 177.300 -0.018 0.000 1.193 120 P CA -0.284 62.808 63.100 -0.013 0.000 0.770 120 P CB 0.295 31.987 31.700 -0.012 0.000 0.836 121 I N 1.832 122.388 120.570 -0.024 0.000 2.496 121 I HA 0.091 4.261 4.170 0.000 0.000 0.285 121 I C 1.689 177.783 176.117 -0.039 0.000 1.080 121 I CA 0.201 61.481 61.300 -0.034 0.000 1.404 121 I CB 0.215 38.190 38.000 -0.042 0.000 1.403 121 I HN 0.508 nan 8.210 nan 0.000 0.539 122 G N 4.387 113.163 108.800 -0.041 0.000 3.332 122 G HA2 0.000 3.960 3.960 0.000 0.000 0.242 122 G HA3 0.000 3.960 3.960 0.000 0.000 0.242 122 G C 0.736 175.602 174.900 -0.057 0.000 1.276 122 G CA -0.147 44.928 45.100 -0.041 0.000 0.988 122 G HN 0.719 nan 8.290 nan 0.000 0.517 123 S N -0.367 115.290 115.700 -0.072 0.000 2.552 123 S HA 0.155 4.625 4.470 0.000 0.000 0.289 123 S C 0.921 175.471 174.600 -0.083 0.000 1.304 123 S CA -0.102 58.036 58.200 -0.103 0.000 1.063 123 S CB 1.315 64.442 63.200 -0.121 0.000 0.848 123 S HN 0.357 nan 8.310 nan 0.000 0.499 124 K N 1.727 122.073 120.400 -0.091 0.000 2.358 124 K HA 0.369 4.689 4.320 0.000 0.000 0.197 124 K C 0.353 176.919 176.600 -0.056 0.000 1.025 124 K CA 0.269 56.520 56.287 -0.060 0.000 1.104 124 K CB 0.566 33.039 32.500 -0.045 0.000 0.855 124 K HN 0.746 nan 8.250 nan 0.000 0.531 125 A N 1.274 124.044 122.820 -0.082 0.000 2.556 125 A HA 0.683 5.003 4.320 0.000 0.000 0.294 125 A C -1.066 176.477 177.584 -0.069 0.000 1.091 125 A CA -0.855 51.144 52.037 -0.062 0.000 0.704 125 A CB 1.440 20.413 19.000 -0.045 0.000 1.300 125 A HN 0.071 nan 8.150 nan 0.000 0.406 126 R N -0.051 120.425 120.500 -0.039 0.000 2.854 126 R HA 0.804 5.144 4.340 0.000 0.000 0.271 126 R C -0.849 175.442 176.300 -0.015 0.000 0.994 126 R CA -0.865 55.214 56.100 -0.034 0.000 0.945 126 R CB 2.582 32.866 30.300 -0.027 0.000 1.194 126 R HN 0.739 nan 8.270 nan 0.000 0.476 127 R N 0.970 121.462 120.500 -0.012 0.000 2.535 127 R HA 0.260 4.600 4.340 0.000 0.000 0.274 127 R C -1.002 175.301 176.300 0.004 0.000 1.090 127 R CA -0.748 55.355 56.100 0.005 0.000 0.930 127 R CB 1.900 32.210 30.300 0.016 0.000 1.223 127 R HN 0.547 nan 8.270 nan 0.000 0.441 128 R N 1.613 122.119 120.500 0.010 0.000 2.590 128 R HA 0.020 4.360 4.340 0.000 0.000 0.274 128 R C 1.469 177.777 176.300 0.013 0.000 1.061 128 R CA 0.093 56.197 56.100 0.008 0.000 1.081 128 R CB 0.789 31.095 30.300 0.010 0.000 0.984 128 R HN 0.513 nan 8.270 nan 0.000 0.448 129 V N 0.405 120.324 119.914 0.008 0.000 3.041 129 V HA 0.081 4.201 4.120 0.000 0.000 0.260 129 V C 1.224 177.317 176.094 -0.001 0.000 1.105 129 V CA 1.675 63.990 62.300 0.024 0.000 1.125 129 V CB 0.043 31.884 31.823 0.030 0.000 0.730 129 V HN 0.872 nan 8.190 nan 0.000 0.479 130 G N 0.240 109.022 108.800 -0.031 0.000 3.434 130 G HA2 0.362 4.322 3.960 0.000 0.000 0.258 130 G HA3 0.362 4.322 3.960 0.000 0.000 0.258 130 G C 0.357 175.243 174.900 -0.022 0.000 1.128 130 G CA -0.469 44.593 45.100 -0.065 0.000 0.792 130 G HN 0.478 nan 8.290 nan 0.000 0.539 131 L N 0.905 122.131 121.223 0.004 0.000 2.490 131 L HA 0.180 4.520 4.340 0.000 0.000 0.274 131 L C 0.894 177.773 176.870 0.015 0.000 1.201 131 L CA -0.243 54.606 54.840 0.015 0.000 0.869 131 L CB 0.739 42.813 42.059 0.025 0.000 1.123 131 L HN 0.027 nan 8.230 nan 0.000 0.484 132 K N 2.285 122.696 120.400 0.018 0.000 2.355 132 K HA 0.336 4.656 4.320 0.000 0.000 0.270 132 K C 0.036 176.644 176.600 0.014 0.000 1.003 132 K CA -0.318 55.981 56.287 0.020 0.000 0.957 132 K CB 0.822 33.339 32.500 0.028 0.000 0.939 132 K HN 0.670 nan 8.250 nan 0.000 0.482 133 A N 4.815 127.640 122.820 0.009 0.000 2.483 133 A HA 0.186 4.506 4.320 0.000 0.000 0.238 133 A C -2.039 175.535 177.584 -0.016 0.000 1.070 133 A CA -1.035 51.001 52.037 -0.001 0.000 0.770 133 A CB -0.566 18.432 19.000 -0.004 0.000 1.008 133 A HN 0.632 nan 8.150 nan 0.000 0.497 134 P HA 0.124 nan 4.420 nan 0.000 0.265 134 P C 0.709 177.957 177.300 -0.086 0.000 1.193 134 P CA 0.544 63.592 63.100 -0.087 0.000 0.765 134 P CB 0.404 32.020 31.700 -0.141 0.000 0.823 135 G N 1.780 110.524 108.800 -0.094 0.000 2.481 135 G HA2 0.098 4.059 3.960 0.000 0.000 0.251 135 G HA3 0.098 4.059 3.960 0.000 0.000 0.251 135 G C 1.182 176.031 174.900 -0.084 0.000 1.492 135 G CA -0.554 44.505 45.100 -0.068 0.000 1.060 135 G HN 0.438 nan 8.290 nan 0.000 0.553 136 I N -0.062 120.471 120.570 -0.061 0.000 2.286 136 I HA -0.078 4.093 4.170 0.000 0.000 0.245 136 I C 2.543 178.615 176.117 -0.077 0.000 1.104 136 I CA 0.401 61.669 61.300 -0.053 0.000 1.397 136 I CB -0.095 37.889 38.000 -0.027 0.000 1.072 136 I HN 0.220 nan 8.210 nan 0.000 0.417 137 I N 1.323 121.840 120.570 -0.088 0.000 2.202 137 I HA -0.139 4.031 4.170 0.000 0.000 0.242 137 I C -0.317 175.693 176.117 -0.177 0.000 1.091 137 I CA 1.704 62.953 61.300 -0.085 0.000 1.368 137 I CB -2.691 35.295 38.000 -0.023 0.000 1.058 137 I HN 0.137 nan 8.210 nan 0.000 0.410 138 P HA -0.036 nan 4.420 nan 0.000 0.239 138 P C 0.323 177.407 177.300 -0.360 0.000 1.184 138 P CA 0.797 63.412 63.100 -0.808 0.000 0.760 138 P CB 0.056 30.829 31.700 -1.545 0.000 0.884 139 R N -0.336 120.045 120.500 -0.197 0.000 2.607 139 R HA 0.732 5.072 4.340 0.000 0.000 0.261 139 R C -0.121 176.154 176.300 -0.042 0.000 1.051 139 R CA -0.837 55.204 56.100 -0.099 0.000 1.110 139 R CB 1.070 31.323 30.300 -0.077 0.000 1.158 139 R HN -0.011 nan 8.270 nan 0.000 0.543 140 I N -0.928 119.632 120.570 -0.017 0.000 2.918 140 I HA 0.173 4.343 4.170 0.000 0.000 0.301 140 I C -0.724 175.393 176.117 0.001 0.000 1.312 140 I CA -0.522 60.778 61.300 -0.001 0.000 1.007 140 I CB 2.500 40.509 38.000 0.015 0.000 1.281 140 I HN 0.544 nan 8.210 nan 0.000 0.440 141 S N 2.995 118.696 115.700 0.002 0.000 2.599 141 S HA 0.039 4.509 4.470 0.000 0.000 0.303 141 S C -0.233 174.368 174.600 0.002 0.000 1.267 141 S CA -0.365 57.836 58.200 0.001 0.000 1.055 141 S CB 0.209 63.410 63.200 0.002 0.000 0.790 141 S HN 0.359 nan 8.310 nan 0.000 0.500 142 V N 5.442 125.356 119.914 0.000 0.000 2.509 142 V HA 0.021 4.141 4.120 0.000 0.000 0.297 142 V C 1.171 177.259 176.094 -0.009 0.000 1.014 142 V CA 0.966 63.265 62.300 -0.003 0.000 1.127 142 V CB 0.156 31.976 31.823 -0.004 0.000 0.925 142 V HN 0.855 nan 8.190 nan 0.000 0.480 143 R N 1.930 122.420 120.500 -0.016 0.000 2.650 143 R HA 0.218 4.558 4.340 0.000 0.000 0.212 143 R C 0.172 176.448 176.300 -0.041 0.000 0.904 143 R CA -0.267 55.820 56.100 -0.021 0.000 1.021 143 R CB 0.596 30.888 30.300 -0.014 0.000 1.519 143 R HN 0.673 nan 8.270 nan 0.000 0.639 144 E N 2.808 122.972 120.200 -0.061 0.000 2.229 144 E HA 0.187 4.537 4.350 0.000 0.000 0.283 144 E C -2.496 174.030 176.600 -0.123 0.000 1.030 144 E CA -2.171 54.164 56.400 -0.110 0.000 0.836 144 E CB 0.981 30.581 29.700 -0.167 0.000 1.068 144 E HN -0.113 nan 8.360 nan 0.000 0.401 145 P HA -0.056 nan 4.420 nan 0.000 0.266 145 P C -0.539 176.655 177.300 -0.178 0.000 1.195 145 P CA 0.248 63.276 63.100 -0.119 0.000 0.768 145 P CB 0.431 32.071 31.700 -0.100 0.000 0.838 146 M N 3.310 122.831 119.600 -0.132 0.000 2.182 146 M HA 0.140 4.620 4.480 0.000 0.000 0.285 146 M C -0.813 175.438 176.300 -0.081 0.000 0.956 146 M CA -0.531 54.681 55.300 -0.146 0.000 0.878 146 M CB 0.348 32.886 32.600 -0.104 0.000 1.373 146 M HN 0.311 nan 8.290 nan 0.000 0.393 147 Q N 1.741 121.501 119.800 -0.067 0.000 2.313 147 Q HA 0.167 4.507 4.340 0.000 0.000 0.266 147 Q C 1.227 177.262 176.000 0.058 0.000 0.989 147 Q CA 0.279 56.099 55.803 0.029 0.000 0.890 147 Q CB 0.656 29.465 28.738 0.119 0.000 1.200 147 Q HN 0.719 nan 8.270 nan 0.000 0.396 148 T N -1.739 112.841 114.554 0.043 0.000 3.051 148 T HA 0.161 4.511 4.350 0.000 0.000 0.255 148 T C 1.259 175.988 174.700 0.048 0.000 1.085 148 T CA 0.527 62.654 62.100 0.045 0.000 1.109 148 T CB 0.117 69.003 68.868 0.029 0.000 0.921 148 T HN 0.834 nan 8.240 nan 0.000 0.488 149 G N 1.629 110.456 108.800 0.046 0.000 2.184 149 G HA2 -0.220 3.740 3.960 0.000 0.000 0.264 149 G HA3 -0.220 3.740 3.960 0.000 0.000 0.264 149 G C 0.043 174.953 174.900 0.017 0.000 0.975 149 G CA 0.222 45.340 45.100 0.031 0.000 0.642 149 G HN 0.674 nan 8.290 nan 0.000 0.536 150 I N 1.057 121.637 120.570 0.017 0.000 2.291 150 I HA 0.221 4.391 4.170 0.000 0.000 0.290 150 I C 1.668 177.791 176.117 0.009 0.000 1.050 150 I CA -0.717 60.587 61.300 0.007 0.000 1.245 150 I CB 1.123 39.126 38.000 0.005 0.000 1.405 150 I HN 0.004 nan 8.210 nan 0.000 0.478 151 K N 4.350 124.755 120.400 0.007 0.000 2.052 151 K HA -0.291 4.029 4.320 0.000 0.000 0.215 151 K C 2.064 178.670 176.600 0.010 0.000 1.053 151 K CA 2.105 58.399 56.287 0.011 0.000 0.934 151 K CB -0.229 32.276 32.500 0.009 0.000 0.717 151 K HN 0.800 nan 8.250 nan 0.000 0.450 152 A N 0.858 123.682 122.820 0.006 0.000 1.930 152 A HA -0.101 4.219 4.320 0.000 0.000 0.217 152 A C 2.406 179.997 177.584 0.012 0.000 1.175 152 A CA 1.393 53.435 52.037 0.008 0.000 0.627 152 A CB -0.487 18.515 19.000 0.003 0.000 0.815 152 A HN 0.097 nan 8.150 nan 0.000 0.443 153 V N 0.456 120.378 119.914 0.013 0.000 2.255 153 V HA -0.185 3.935 4.120 0.000 0.000 0.243 153 V C 1.941 178.044 176.094 0.015 0.000 1.038 153 V CA 2.198 64.508 62.300 0.016 0.000 1.008 153 V CB -0.763 31.070 31.823 0.017 0.000 0.645 153 V HN 0.454 nan 8.190 nan 0.000 0.449 154 D N -0.028 120.381 120.400 0.015 0.000 2.384 154 D HA -0.080 4.560 4.640 0.000 0.000 0.222 154 D C 2.163 178.471 176.300 0.014 0.000 0.976 154 D CA 1.431 55.440 54.000 0.015 0.000 0.915 154 D CB 0.098 40.910 40.800 0.019 0.000 0.896 154 D HN 0.624 nan 8.370 nan 0.000 0.523 155 S N -1.507 114.202 115.700 0.014 0.000 2.665 155 S HA 0.135 4.605 4.470 0.000 0.000 0.240 155 S C 1.737 176.345 174.600 0.012 0.000 1.081 155 S CA -0.289 57.919 58.200 0.013 0.000 0.887 155 S CB 0.028 63.236 63.200 0.013 0.000 0.805 155 S HN 0.140 nan 8.310 nan 0.000 0.486 156 L N 1.655 122.887 121.223 0.014 0.000 2.357 156 L HA 0.378 4.718 4.340 0.000 0.000 0.211 156 L C 0.389 177.271 176.870 0.020 0.000 1.075 156 L CA 0.377 55.227 54.840 0.017 0.000 0.830 156 L CB 0.743 42.815 42.059 0.021 0.000 0.996 156 L HN 0.416 nan 8.230 nan 0.000 0.467 157 V N -2.713 117.213 119.914 0.020 0.000 2.546 157 V HA 0.423 4.543 4.120 0.000 0.000 0.260 157 V C -2.796 173.308 176.094 0.016 0.000 0.933 157 V CA -1.583 60.730 62.300 0.021 0.000 0.994 157 V CB 0.236 32.076 31.823 0.030 0.000 1.160 157 V HN -0.102 nan 8.190 nan 0.000 0.523 158 P HA 0.495 nan 4.420 nan 0.000 0.274 158 P C -0.354 176.947 177.300 0.001 0.000 1.231 158 P CA -0.014 63.089 63.100 0.005 0.000 0.790 158 P CB 1.871 33.572 31.700 0.002 0.000 0.951 159 I N 0.745 121.313 120.570 -0.004 0.000 2.441 159 I HA 0.579 4.749 4.170 0.000 0.000 0.295 159 I C 0.976 177.077 176.117 -0.027 0.000 0.994 159 I CA -0.610 60.684 61.300 -0.010 0.000 1.144 159 I CB 1.994 39.991 38.000 -0.006 0.000 1.314 159 I HN 0.331 nan 8.210 nan 0.000 0.445 160 G N 3.930 112.714 108.800 -0.027 0.000 2.597 160 G HA2 0.563 4.523 3.960 0.000 0.000 0.317 160 G HA3 0.563 4.523 3.960 0.000 0.000 0.317 160 G C -0.664 174.209 174.900 -0.044 0.000 1.230 160 G CA -0.981 44.093 45.100 -0.044 0.000 0.996 160 G HN 0.534 nan 8.290 nan 0.000 0.490 161 R N -0.070 120.392 120.500 -0.063 0.000 2.288 161 R HA 0.428 4.768 4.340 0.000 0.000 0.330 161 R C 0.975 177.283 176.300 0.013 0.000 1.069 161 R CA 0.921 56.996 56.100 -0.041 0.000 0.941 161 R CB 0.667 30.909 30.300 -0.098 0.000 0.998 161 R HN 1.072 nan 8.270 nan 0.000 0.452 162 G N 1.952 110.766 108.800 0.024 0.000 2.192 162 G HA2 -0.256 3.704 3.960 0.000 0.000 0.193 162 G HA3 -0.256 3.704 3.960 0.000 0.000 0.193 162 G C 0.089 175.000 174.900 0.018 0.000 0.999 162 G CA -0.398 44.719 45.100 0.030 0.000 0.659 162 G HN 0.560 nan 8.290 nan 0.000 0.503 163 Q N 0.263 120.070 119.800 0.011 0.000 2.306 163 Q HA 0.670 5.010 4.340 0.000 0.000 0.241 163 Q C 0.005 176.015 176.000 0.017 0.000 0.948 163 Q CA -0.552 55.257 55.803 0.010 0.000 0.886 163 Q CB 0.491 29.230 28.738 0.003 0.000 1.227 163 Q HN 0.315 nan 8.270 nan 0.000 0.457 164 R N 2.050 122.561 120.500 0.017 0.000 2.346 164 R HA 0.388 4.728 4.340 0.000 0.000 0.311 164 R C -1.267 175.044 176.300 0.018 0.000 0.983 164 R CA -0.534 55.579 56.100 0.021 0.000 0.880 164 R CB 1.519 31.828 30.300 0.015 0.000 1.100 164 R HN 0.513 nan 8.270 nan 0.000 0.453 165 E N 2.445 122.657 120.200 0.021 0.000 2.361 165 E HA 0.226 4.576 4.350 0.000 0.000 0.270 165 E C -1.658 174.956 176.600 0.023 0.000 0.911 165 E CA -0.701 55.711 56.400 0.021 0.000 0.818 165 E CB 0.791 30.503 29.700 0.020 0.000 1.332 165 E HN 0.407 nan 8.360 nan 0.000 0.402 166 L N 5.259 126.494 121.223 0.020 0.000 2.416 166 L HA 0.429 4.769 4.340 0.000 0.000 0.272 166 L C -0.852 176.040 176.870 0.037 0.000 1.161 166 L CA 0.363 55.214 54.840 0.018 0.000 0.845 166 L CB 0.413 42.476 42.059 0.006 0.000 1.119 166 L HN 0.655 nan 8.230 nan 0.000 0.464 167 I N 7.044 127.635 120.570 0.036 0.000 2.307 167 I HA 0.392 4.562 4.170 0.000 0.000 0.289 167 I C -0.238 175.916 176.117 0.062 0.000 1.021 167 I CA -0.056 61.275 61.300 0.051 0.000 1.224 167 I CB 1.016 39.042 38.000 0.042 0.000 1.376 167 I HN 0.558 nan 8.210 nan 0.000 0.470 168 I N 5.327 125.964 120.570 0.110 0.000 2.686 168 I HA 0.899 5.069 4.170 0.000 0.000 0.295 168 I C -0.289 175.982 176.117 0.257 0.000 1.114 168 I CA -0.010 61.377 61.300 0.146 0.000 1.038 168 I CB 2.045 40.115 38.000 0.117 0.000 1.238 168 I HN 0.693 nan 8.210 nan 0.000 0.420 169 G N 4.747 113.672 108.800 0.208 0.000 2.316 169 G HA2 0.147 4.107 3.960 0.000 0.000 0.296 169 G HA3 0.147 4.107 3.960 0.000 0.000 0.296 169 G C -1.876 173.090 174.900 0.111 0.000 1.399 169 G CA -0.805 44.420 45.100 0.209 0.000 0.833 169 G HN 0.512 nan 8.290 nan 0.000 0.565 170 D N 0.232 120.680 120.400 0.080 0.000 2.352 170 D HA 0.327 4.967 4.640 0.000 0.000 0.238 170 D C 1.384 177.680 176.300 -0.006 0.000 1.286 170 D CA 0.009 54.034 54.000 0.042 0.000 0.923 170 D CB 0.364 41.184 40.800 0.033 0.000 1.146 170 D HN 0.674 nan 8.370 nan 0.000 0.471 171 R N 0.540 121.037 120.500 -0.004 0.000 2.698 171 R HA -0.002 4.338 4.340 0.000 0.000 0.266 171 R C -0.165 176.081 176.300 -0.091 0.000 1.026 171 R CA -0.202 55.883 56.100 -0.026 0.000 1.102 171 R CB 0.146 30.445 30.300 -0.001 0.000 0.978 171 R HN 0.208 nan 8.270 nan 0.000 0.436 172 Q N -0.121 119.609 119.800 -0.116 0.000 2.457 172 Q HA -0.163 4.177 4.340 0.000 0.000 0.283 172 Q C 0.356 176.076 176.000 -0.466 0.000 1.234 172 Q CA 1.802 57.471 55.803 -0.223 0.000 0.877 172 Q CB -1.899 26.741 28.738 -0.163 0.000 1.250 172 Q HN 1.003 nan 8.270 nan 0.000 0.481 173 T N -5.274 109.063 114.554 -0.363 0.000 3.069 173 T HA 0.434 4.784 4.350 0.000 0.000 0.252 173 T C 1.211 175.733 174.700 -0.298 0.000 1.053 173 T CA 0.800 62.636 62.100 -0.441 0.000 0.964 173 T CB 0.977 69.704 68.868 -0.236 0.000 1.005 173 T HN 0.828 nan 8.240 nan 0.000 0.532 174 G N 1.794 110.472 108.800 -0.203 0.000 2.138 174 G HA2 -0.242 3.718 3.960 0.000 0.000 0.193 174 G HA3 -0.242 3.718 3.960 0.000 0.000 0.193 174 G C 0.743 175.630 174.900 -0.022 0.000 0.998 174 G CA 0.195 45.255 45.100 -0.066 0.000 0.668 174 G HN 0.497 nan 8.290 nan 0.000 0.516 175 K N -0.310 120.076 120.400 -0.023 0.000 2.020 175 K HA -0.113 4.207 4.320 0.000 0.000 0.212 175 K C 2.540 179.165 176.600 0.042 0.000 1.050 175 K CA 2.025 58.320 56.287 0.013 0.000 0.929 175 K CB -0.400 32.111 32.500 0.019 0.000 0.714 175 K HN 0.323 nan 8.250 nan 0.000 0.443 176 T N 1.040 115.628 114.554 0.056 0.000 2.746 176 T HA -0.096 4.254 4.350 0.000 0.000 0.267 176 T C 2.073 176.822 174.700 0.082 0.000 1.039 176 T CA 1.494 63.655 62.100 0.101 0.000 1.142 176 T CB -0.198 68.742 68.868 0.121 0.000 0.866 176 T HN 0.171 nan 8.240 nan 0.000 0.444 177 S N 1.278 117.008 115.700 0.051 0.000 2.402 177 S HA -0.070 4.400 4.470 0.000 0.000 0.233 177 S C 1.965 176.578 174.600 0.021 0.000 1.030 177 S CA 0.706 58.923 58.200 0.029 0.000 1.003 177 S CB -0.367 62.818 63.200 -0.024 0.000 0.813 177 S HN 0.358 nan 8.310 nan 0.000 0.477 178 I N 1.833 122.420 120.570 0.028 0.000 2.179 178 I HA -0.148 4.022 4.170 0.000 0.000 0.242 178 I C 2.742 178.888 176.117 0.049 0.000 1.088 178 I CA 1.307 62.624 61.300 0.029 0.000 1.357 178 I CB -1.757 36.261 38.000 0.030 0.000 1.051 178 I HN 0.261 nan 8.210 nan 0.000 0.409 179 A N 1.261 124.124 122.820 0.072 0.000 1.877 179 A HA -0.158 4.162 4.320 0.000 0.000 0.216 179 A C 2.196 179.834 177.584 0.091 0.000 1.186 179 A CA 1.275 53.370 52.037 0.097 0.000 0.620 179 A CB -0.565 18.531 19.000 0.160 0.000 0.822 179 A HN 0.255 nan 8.150 nan 0.000 0.443 180 I N 0.688 121.304 120.570 0.077 0.000 2.179 180 I HA -0.205 3.965 4.170 0.000 0.000 0.242 180 I C 1.884 178.054 176.117 0.089 0.000 1.088 180 I CA 1.678 63.013 61.300 0.058 0.000 1.357 180 I CB -1.747 36.301 38.000 0.079 0.000 1.051 180 I HN 0.257 nan 8.210 nan 0.000 0.409 181 D N 0.569 121.022 120.400 0.087 0.000 2.123 181 D HA -0.144 4.496 4.640 0.000 0.000 0.196 181 D C 2.217 178.562 176.300 0.075 0.000 0.992 181 D CA 1.656 55.704 54.000 0.079 0.000 0.833 181 D CB -0.226 40.591 40.800 0.028 0.000 0.954 181 D HN 0.261 nan 8.370 nan 0.000 0.455 182 T N 0.295 114.890 114.554 0.069 0.000 2.746 182 T HA -0.102 4.248 4.350 0.000 0.000 0.267 182 T C 2.143 176.901 174.700 0.096 0.000 1.039 182 T CA 0.698 62.841 62.100 0.071 0.000 1.142 182 T CB -0.196 68.706 68.868 0.056 0.000 0.866 182 T HN 0.156 nan 8.240 nan 0.000 0.444 183 I N 0.364 121.001 120.570 0.111 0.000 2.286 183 I HA -0.067 4.103 4.170 0.000 0.000 0.245 183 I C 2.217 178.476 176.117 0.238 0.000 1.104 183 I CA 1.052 62.454 61.300 0.170 0.000 1.397 183 I CB -0.331 37.751 38.000 0.137 0.000 1.072 183 I HN 0.187 nan 8.210 nan 0.000 0.417 184 I N 0.817 121.481 120.570 0.157 0.000 2.163 184 I HA -0.361 3.809 4.170 0.000 0.000 0.243 184 I C 2.301 178.508 176.117 0.150 0.000 1.085 184 I CA 1.695 63.087 61.300 0.154 0.000 1.347 184 I CB -0.606 37.454 38.000 0.101 0.000 1.044 184 I HN 0.324 nan 8.210 nan 0.000 0.408 185 N N 0.713 119.477 118.700 0.106 0.000 2.192 185 N HA -0.239 4.501 4.740 0.000 0.000 0.188 185 N C 1.738 177.271 175.510 0.039 0.000 1.013 185 N CA 1.314 54.401 53.050 0.062 0.000 0.863 185 N CB -0.017 38.520 38.487 0.083 0.000 0.990 185 N HN 0.254 nan 8.380 nan 0.000 0.430 186 Q N 0.347 120.207 119.800 0.100 0.000 2.500 186 Q HA -0.083 4.257 4.340 0.000 0.000 0.213 186 Q C 1.598 177.503 176.000 -0.158 0.000 0.974 186 Q CA 0.522 56.377 55.803 0.086 0.000 0.918 186 Q CB -0.232 28.436 28.738 -0.117 0.000 0.980 186 Q HN 0.533 nan 8.270 nan 0.000 0.505 187 K N 1.545 121.896 120.400 -0.083 0.000 2.103 187 K HA -0.197 4.123 4.320 0.000 0.000 0.207 187 K C 2.009 178.513 176.600 -0.160 0.000 1.048 187 K CA 1.451 57.723 56.287 -0.025 0.000 0.930 187 K CB 0.081 32.642 32.500 0.103 0.000 0.716 187 K HN 0.289 nan 8.250 nan 0.000 0.444 188 R N -0.495 119.805 120.500 -0.333 0.000 2.092 188 R HA -0.116 4.224 4.340 0.000 0.000 0.231 188 R C 2.050 178.115 176.300 -0.392 0.000 1.119 188 R CA 1.613 57.471 56.100 -0.403 0.000 0.970 188 R CB -0.780 29.203 30.300 -0.528 0.000 0.864 188 R HN 0.129 nan 8.270 nan 0.000 0.440 189 F N 1.846 121.710 119.950 -0.144 0.000 2.163 189 F HA 0.029 4.556 4.527 -0.000 0.000 0.297 189 F C 2.005 177.691 175.800 -0.189 0.000 1.094 189 F CA 0.653 58.553 58.000 -0.166 0.000 1.290 189 F CB -0.445 38.429 39.000 -0.209 0.000 1.017 189 F HN -0.003 nan 8.300 nan 0.000 0.483 190 N N 0.043 118.690 118.700 -0.088 0.000 2.396 190 N HA -0.113 4.627 4.740 0.000 0.000 0.180 190 N C 0.897 176.380 175.510 -0.045 0.000 1.028 190 N CA 1.044 53.995 53.050 -0.166 0.000 0.893 190 N CB -0.391 37.844 38.487 -0.420 0.000 0.967 190 N HN 0.262 nan 8.380 nan 0.000 0.440 191 D N -0.266 120.111 120.400 -0.037 0.000 2.354 191 D HA 0.097 4.738 4.640 0.000 0.000 0.209 191 D C 1.205 177.499 176.300 -0.011 0.000 1.015 191 D CA 0.190 54.187 54.000 -0.005 0.000 0.867 191 D CB 0.066 40.859 40.800 -0.012 0.000 0.933 191 D HN 0.130 nan 8.370 nan 0.000 0.520 192 G N -0.330 108.458 108.800 -0.020 0.000 2.525 192 G HA2 0.302 4.262 3.960 0.000 0.000 0.287 192 G HA3 0.302 4.262 3.960 0.000 0.000 0.287 192 G C 1.012 175.919 174.900 0.012 0.000 1.350 192 G CA 0.318 45.413 45.100 -0.008 0.000 1.039 192 G HN 0.150 nan 8.290 nan 0.000 0.513 193 T N -2.973 111.590 114.554 0.015 0.000 2.990 193 T HA 0.128 4.478 4.350 0.000 0.000 0.249 193 T C 0.510 175.225 174.700 0.025 0.000 1.039 193 T CA 0.096 62.208 62.100 0.020 0.000 1.036 193 T CB 0.267 69.144 68.868 0.014 0.000 0.994 193 T HN 0.328 nan 8.240 nan 0.000 0.489 194 D N 1.884 122.300 120.400 0.027 0.000 2.346 194 D HA 0.148 4.788 4.640 0.000 0.000 0.260 194 D C 0.842 177.156 176.300 0.023 0.000 1.252 194 D CA 0.122 54.137 54.000 0.024 0.000 0.895 194 D CB 1.480 42.294 40.800 0.024 0.000 1.097 194 D HN 0.198 nan 8.370 nan 0.000 0.489 195 E N 2.901 123.120 120.200 0.032 0.000 2.158 195 E HA -0.061 4.289 4.350 0.000 0.000 0.191 195 E C 1.411 178.046 176.600 0.058 0.000 0.982 195 E CA 0.852 57.281 56.400 0.048 0.000 0.823 195 E CB 0.298 30.036 29.700 0.063 0.000 0.766 195 E HN 0.343 nan 8.360 nan 0.000 0.468 196 K N 0.305 120.737 120.400 0.053 0.000 2.362 196 K HA -0.081 4.239 4.320 0.000 0.000 0.200 196 K C 1.502 178.074 176.600 -0.046 0.000 1.046 196 K CA 0.710 57.048 56.287 0.085 0.000 0.952 196 K CB 0.083 32.617 32.500 0.057 0.000 0.753 196 K HN 0.077 nan 8.250 nan 0.000 0.466 197 K N 1.046 121.387 120.400 -0.098 0.000 2.393 197 K HA 0.063 4.383 4.320 0.000 0.000 0.193 197 K C 0.184 176.604 176.600 -0.300 0.000 1.026 197 K CA 0.057 56.197 56.287 -0.245 0.000 1.064 197 K CB 0.413 32.827 32.500 -0.143 0.000 0.833 197 K HN 0.086 nan 8.250 nan 0.000 0.521 198 K N 1.273 121.562 120.400 -0.186 0.000 2.355 198 K HA 0.069 4.389 4.320 0.000 0.000 0.270 198 K C -0.482 175.847 176.600 -0.453 0.000 1.003 198 K CA -0.078 56.018 56.287 -0.320 0.000 0.957 198 K CB 0.625 32.914 32.500 -0.353 0.000 0.939 198 K HN -0.144 nan 8.250 nan 0.000 0.482 199 L N 3.850 124.709 121.223 -0.607 0.000 2.457 199 L HA 0.277 4.617 4.340 0.000 0.000 0.266 199 L C -1.618 174.894 176.870 -0.595 0.000 0.979 199 L CA -0.401 54.137 54.840 -0.504 0.000 0.857 199 L CB 0.648 42.500 42.059 -0.346 0.000 1.213 199 L HN 0.432 nan 8.230 nan 0.000 0.418 200 Y N 3.053 123.167 120.300 -0.310 0.000 2.309 200 Y HA 0.506 5.056 4.550 0.000 0.000 0.327 200 Y C 0.619 176.387 175.900 -0.221 0.000 1.172 200 Y CA -0.197 57.693 58.100 -0.351 0.000 1.280 200 Y CB 0.951 38.886 38.460 -0.876 0.000 1.234 200 Y HN 0.488 nan 8.280 nan 0.000 0.512 201 C N 4.002 123.381 119.300 0.132 0.000 2.529 201 C HA 0.759 5.219 4.460 0.000 0.000 0.329 201 C C -0.195 174.861 174.990 0.111 0.000 1.194 201 C CA -1.111 57.978 59.018 0.118 0.000 1.779 201 C CB 0.720 28.582 27.740 0.203 0.000 2.322 201 C HN 0.675 nan 8.230 nan 0.000 0.500 202 I N 1.471 122.085 120.570 0.074 0.000 2.571 202 I HA 0.287 4.457 4.170 0.000 0.000 0.289 202 I C -1.371 174.773 176.117 0.044 0.000 1.115 202 I CA -0.403 60.933 61.300 0.060 0.000 1.045 202 I CB 1.503 39.519 38.000 0.025 0.000 1.238 202 I HN 0.662 nan 8.210 nan 0.000 0.424 203 Y N 7.097 127.363 120.300 -0.058 0.000 2.338 203 Y HA 0.644 5.194 4.550 0.000 0.000 0.328 203 Y C -1.139 174.722 175.900 -0.065 0.000 0.965 203 Y CA -0.769 57.287 58.100 -0.073 0.000 1.208 203 Y CB 1.256 39.693 38.460 -0.038 0.000 1.132 203 Y HN 0.249 nan 8.280 nan 0.000 0.469 204 V N 5.993 125.607 119.914 -0.499 0.000 2.383 204 V HA 0.706 4.826 4.120 0.000 0.000 0.275 204 V C 0.086 175.897 176.094 -0.473 0.000 1.036 204 V CA -0.566 61.530 62.300 -0.339 0.000 0.889 204 V CB 0.862 32.564 31.823 -0.202 0.000 0.985 204 V HN 0.907 nan 8.190 nan 0.000 0.459 205 A N 6.444 129.126 122.820 -0.230 0.000 2.260 205 A HA 0.866 5.186 4.320 0.000 0.000 0.314 205 A C -0.737 176.824 177.584 -0.037 0.000 1.257 205 A CA -0.373 51.592 52.037 -0.119 0.000 0.871 205 A CB 0.237 19.282 19.000 0.076 0.000 1.166 205 A HN 0.730 nan 8.150 nan 0.000 0.522 206 I N 2.132 122.687 120.570 -0.026 0.000 2.382 206 I HA 0.591 4.761 4.170 0.000 0.000 0.286 206 I C 1.074 177.217 176.117 0.044 0.000 1.002 206 I CA 0.610 61.922 61.300 0.021 0.000 1.135 206 I CB 1.649 39.662 38.000 0.021 0.000 1.288 206 I HN 1.020 nan 8.210 nan 0.000 0.448 207 G N 3.622 112.458 108.800 0.059 0.000 2.176 207 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 207 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 207 G C 0.341 175.278 174.900 0.061 0.000 0.979 207 G CA -0.326 44.813 45.100 0.066 0.000 0.641 207 G HN 0.565 nan 8.290 nan 0.000 0.530 208 Q N 0.562 120.398 119.800 0.061 0.000 2.443 208 Q HA 0.429 4.769 4.340 0.000 0.000 0.232 208 Q C 0.755 176.791 176.000 0.059 0.000 1.026 208 Q CA 0.196 56.038 55.803 0.065 0.000 0.924 208 Q CB 0.527 29.315 28.738 0.083 0.000 1.256 208 Q HN 0.646 nan 8.270 nan 0.000 0.519 209 K N 0.594 121.026 120.400 0.053 0.000 2.270 209 K HA 0.160 4.480 4.320 0.000 0.000 0.276 209 K C 0.425 177.053 176.600 0.046 0.000 1.023 209 K CA -0.427 55.888 56.287 0.046 0.000 0.955 209 K CB 1.052 33.575 32.500 0.039 0.000 0.975 209 K HN 0.444 nan 8.250 nan 0.000 0.471 210 R N 0.932 121.456 120.500 0.041 0.000 2.103 210 R HA -0.190 4.150 4.340 0.000 0.000 0.242 210 R C 2.257 178.575 176.300 0.031 0.000 1.142 210 R CA 2.352 58.474 56.100 0.037 0.000 0.960 210 R CB -0.429 29.890 30.300 0.032 0.000 0.858 210 R HN 0.959 nan 8.270 nan 0.000 0.439 211 S N -0.331 115.385 115.700 0.026 0.000 2.382 211 S HA -0.138 4.332 4.470 0.000 0.000 0.228 211 S C 1.964 176.575 174.600 0.019 0.000 1.027 211 S CA 1.751 59.963 58.200 0.019 0.000 0.991 211 S CB -0.551 62.660 63.200 0.017 0.000 0.823 211 S HN 0.221 nan 8.310 nan 0.000 0.469 212 T N 2.480 117.051 114.554 0.029 0.000 2.684 212 T HA -0.042 4.308 4.350 0.000 0.000 0.267 212 T C 1.864 176.581 174.700 0.028 0.000 1.036 212 T CA 1.600 63.720 62.100 0.032 0.000 1.148 212 T CB -0.591 68.306 68.868 0.048 0.000 0.863 212 T HN 0.327 nan 8.240 nan 0.000 0.436 213 V N 1.400 121.341 119.914 0.045 0.000 2.759 213 V HA -0.060 4.060 4.120 0.000 0.000 0.256 213 V C 2.678 178.777 176.094 0.008 0.000 1.080 213 V CA 1.373 63.704 62.300 0.051 0.000 1.101 213 V CB -1.076 30.799 31.823 0.088 0.000 0.698 213 V HN 0.504 nan 8.190 nan 0.000 0.477 214 A N -1.074 121.747 122.820 0.003 0.000 1.975 214 A HA -0.091 4.229 4.320 0.000 0.000 0.215 214 A C 2.205 179.770 177.584 -0.032 0.000 1.170 214 A CA 0.695 52.725 52.037 -0.013 0.000 0.656 214 A CB -0.273 18.724 19.000 -0.005 0.000 0.821 214 A HN 0.439 nan 8.150 nan 0.000 0.449 215 Q N -0.389 119.394 119.800 -0.029 0.000 2.124 215 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 215 Q C 2.065 178.020 176.000 -0.076 0.000 0.977 215 Q CA 0.804 56.581 55.803 -0.044 0.000 0.850 215 Q CB -0.482 28.240 28.738 -0.026 0.000 0.901 215 Q HN 0.550 nan 8.270 nan 0.000 0.429 216 L N 0.704 121.874 121.223 -0.089 0.000 1.989 216 L HA -0.157 4.183 4.340 0.000 0.000 0.211 216 L C 2.466 179.234 176.870 -0.169 0.000 1.071 216 L CA 2.046 56.788 54.840 -0.163 0.000 0.749 216 L CB -1.147 40.769 42.059 -0.237 0.000 0.890 216 L HN 0.219 nan 8.230 nan 0.000 0.431 217 V N -1.516 118.322 119.914 -0.127 0.000 2.667 217 V HA -0.183 3.937 4.120 0.000 0.000 0.252 217 V C 2.577 178.609 176.094 -0.103 0.000 1.065 217 V CA 1.786 64.018 62.300 -0.113 0.000 1.083 217 V CB -0.492 31.287 31.823 -0.073 0.000 0.692 217 V HN 0.376 nan 8.190 nan 0.000 0.468 218 K N 1.656 122.002 120.400 -0.091 0.000 2.057 218 K HA -0.161 4.159 4.320 0.000 0.000 0.207 218 K C 2.302 178.834 176.600 -0.113 0.000 1.049 218 K CA 2.203 58.438 56.287 -0.087 0.000 0.931 218 K CB -0.604 31.853 32.500 -0.071 0.000 0.714 218 K HN 0.542 nan 8.250 nan 0.000 0.440 219 R N 0.444 120.861 120.500 -0.138 0.000 2.075 219 R HA 0.043 4.383 4.340 0.000 0.000 0.232 219 R C 2.098 178.297 176.300 -0.169 0.000 1.126 219 R CA 1.618 57.608 56.100 -0.183 0.000 0.963 219 R CB -0.670 29.505 30.300 -0.208 0.000 0.858 219 R HN 0.311 nan 8.270 nan 0.000 0.435 220 L N -0.169 120.959 121.223 -0.158 0.000 2.056 220 L HA -0.116 4.224 4.340 0.000 0.000 0.207 220 L C 2.151 178.929 176.870 -0.154 0.000 1.078 220 L CA 1.858 56.602 54.840 -0.161 0.000 0.749 220 L CB -0.658 41.293 42.059 -0.179 0.000 0.901 220 L HN 0.337 nan 8.230 nan 0.000 0.433 221 T N -0.900 113.575 114.554 -0.130 0.000 2.643 221 T HA -0.178 4.172 4.350 0.000 0.000 0.264 221 T C 1.437 176.078 174.700 -0.098 0.000 1.045 221 T CA 1.495 63.529 62.100 -0.109 0.000 1.155 221 T CB -0.274 68.544 68.868 -0.085 0.000 0.863 221 T HN 0.275 nan 8.240 nan 0.000 0.420 222 D N 1.494 121.835 120.400 -0.098 0.000 2.190 222 D HA -0.041 4.599 4.640 0.000 0.000 0.200 222 D C 1.905 178.154 176.300 -0.085 0.000 0.992 222 D CA 1.097 55.044 54.000 -0.088 0.000 0.854 222 D CB -0.285 40.455 40.800 -0.100 0.000 0.936 222 D HN 0.453 nan 8.370 nan 0.000 0.462 223 A N -0.101 122.661 122.820 -0.097 0.000 2.275 223 A HA 0.073 4.393 4.320 0.000 0.000 0.212 223 A C 0.464 178.012 177.584 -0.059 0.000 1.201 223 A CA 0.462 52.455 52.037 -0.074 0.000 0.843 223 A CB 0.186 19.142 19.000 -0.073 0.000 0.873 223 A HN 0.039 nan 8.150 nan 0.000 0.492 224 D N -3.036 117.314 120.400 -0.083 0.000 2.835 224 D HA -0.182 4.458 4.640 0.000 0.000 0.230 224 D C 0.660 176.870 176.300 -0.151 0.000 1.130 224 D CA 1.046 54.998 54.000 -0.080 0.000 0.738 224 D CB -1.330 39.455 40.800 -0.025 0.000 1.090 224 D HN 0.510 nan 8.370 nan 0.000 0.433 225 A N -0.760 121.890 122.820 -0.282 0.000 2.343 225 A HA 0.185 4.505 4.320 0.000 0.000 0.223 225 A C 2.004 179.097 177.584 -0.818 0.000 1.214 225 A CA 0.314 51.933 52.037 -0.696 0.000 0.900 225 A CB 0.017 18.790 19.000 -0.378 0.000 0.942 225 A HN 0.259 nan 8.150 nan 0.000 0.507 226 M N 1.259 120.617 119.600 -0.403 0.000 2.132 226 M HA -0.129 4.351 4.480 0.000 0.000 0.263 226 M C 2.127 178.294 176.300 -0.222 0.000 1.065 226 M CA 1.903 57.045 55.300 -0.263 0.000 1.122 226 M CB -0.926 31.585 32.600 -0.149 0.000 1.365 226 M HN 0.682 nan 8.290 nan 0.000 0.411 227 K N 0.219 120.506 120.400 -0.189 0.000 2.286 227 K HA -0.203 4.118 4.320 0.000 0.000 0.203 227 K C 0.930 177.582 176.600 0.086 0.000 1.045 227 K CA 1.861 58.127 56.287 -0.035 0.000 0.935 227 K CB -0.769 31.745 32.500 0.023 0.000 0.737 227 K HN 0.534 nan 8.250 nan 0.000 0.460 228 Y N -0.528 119.829 120.300 0.096 0.000 2.660 228 Y HA 0.456 5.006 4.550 0.000 0.000 0.254 228 Y C -0.549 175.425 175.900 0.123 0.000 1.176 228 Y CA -1.080 57.118 58.100 0.164 0.000 1.195 228 Y CB 0.046 38.600 38.460 0.157 0.000 1.190 228 Y HN -0.204 nan 8.280 nan 0.000 0.535 229 T N 2.658 117.235 114.554 0.039 0.000 2.829 229 T HA 0.591 4.941 4.350 0.000 0.000 0.280 229 T C -0.474 174.265 174.700 0.066 0.000 0.999 229 T CA -0.406 61.728 62.100 0.055 0.000 0.983 229 T CB 1.836 70.670 68.868 -0.056 0.000 0.968 229 T HN 0.133 nan 8.240 nan 0.000 0.446 230 I N 2.459 123.090 120.570 0.101 0.000 2.359 230 I HA 0.447 4.617 4.170 0.000 0.000 0.294 230 I C -0.460 175.708 176.117 0.084 0.000 0.987 230 I CA -0.961 60.391 61.300 0.086 0.000 1.225 230 I CB 1.593 39.658 38.000 0.109 0.000 1.366 230 I HN 0.247 nan 8.210 nan 0.000 0.466 231 V N 7.229 127.186 119.914 0.072 0.000 2.357 231 V HA 0.300 4.420 4.120 0.000 0.000 0.284 231 V C -0.036 176.102 176.094 0.074 0.000 1.018 231 V CA -0.682 61.681 62.300 0.106 0.000 0.841 231 V CB 1.653 33.537 31.823 0.102 0.000 0.991 231 V HN 0.390 nan 8.190 nan 0.000 0.437 232 V N 4.351 124.301 119.914 0.059 0.000 2.370 232 V HA 0.491 4.611 4.120 0.000 0.000 0.279 232 V C 0.334 176.448 176.094 0.033 0.000 1.029 232 V CA -0.020 62.297 62.300 0.029 0.000 0.870 232 V CB 1.698 33.523 31.823 0.003 0.000 0.984 232 V HN 0.867 nan 8.190 nan 0.000 0.451 233 S N 4.675 120.400 115.700 0.042 0.000 2.707 233 S HA 0.742 5.212 4.470 0.000 0.000 0.312 233 S C -0.271 174.356 174.600 0.045 0.000 1.116 233 S CA -0.208 58.023 58.200 0.051 0.000 1.078 233 S CB 1.134 64.375 63.200 0.069 0.000 0.997 233 S HN 1.029 nan 8.310 nan 0.000 0.477 234 A N 4.672 127.519 122.820 0.045 0.000 2.644 234 A HA 0.615 4.935 4.320 0.000 0.000 0.343 234 A C 0.582 178.205 177.584 0.064 0.000 1.324 234 A CA -0.630 51.443 52.037 0.059 0.000 0.846 234 A CB -0.172 18.869 19.000 0.069 0.000 1.128 234 A HN 0.879 nan 8.150 nan 0.000 0.484 235 T N -1.089 113.503 114.554 0.062 0.000 2.814 235 T HA 0.547 4.897 4.350 0.000 0.000 0.284 235 T C 1.641 176.378 174.700 0.062 0.000 0.998 235 T CA 0.023 62.160 62.100 0.060 0.000 0.935 235 T CB 0.821 69.723 68.868 0.055 0.000 1.167 235 T HN 0.926 nan 8.240 nan 0.000 0.545 236 A N 0.740 123.594 122.820 0.057 0.000 1.986 236 A HA -0.100 4.220 4.320 0.000 0.000 0.220 236 A C 2.483 180.097 177.584 0.051 0.000 1.171 236 A CA 2.187 54.257 52.037 0.055 0.000 0.640 236 A CB -1.474 17.555 19.000 0.048 0.000 0.811 236 A HN 1.033 nan 8.150 nan 0.000 0.451 237 S N -0.513 115.215 115.700 0.048 0.000 2.496 237 S HA 0.024 4.495 4.470 0.000 0.000 0.224 237 S C 0.063 174.693 174.600 0.050 0.000 0.996 237 S CA 0.026 58.252 58.200 0.043 0.000 0.927 237 S CB -0.263 62.958 63.200 0.036 0.000 0.774 237 S HN 0.436 nan 8.310 nan 0.000 0.524 238 D N 2.920 123.357 120.400 0.061 0.000 2.345 238 D HA 0.536 5.176 4.640 0.000 0.000 0.247 238 D C 0.359 176.710 176.300 0.086 0.000 1.108 238 D CA 0.171 54.216 54.000 0.075 0.000 0.894 238 D CB 1.138 41.989 40.800 0.084 0.000 1.203 238 D HN 0.427 nan 8.370 nan 0.000 0.430 239 A N 1.738 124.613 122.820 0.092 0.000 2.586 239 A HA 0.262 4.582 4.320 0.000 0.000 0.231 239 A C 1.516 179.175 177.584 0.124 0.000 1.055 239 A CA 0.488 52.580 52.037 0.092 0.000 0.756 239 A CB 0.134 19.188 19.000 0.090 0.000 0.988 239 A HN 0.655 nan 8.150 nan 0.000 0.509 240 A N 3.317 126.199 122.820 0.103 0.000 1.892 240 A HA -0.084 4.236 4.320 0.000 0.000 0.218 240 A C -0.077 177.629 177.584 0.204 0.000 1.188 240 A CA 2.142 54.257 52.037 0.130 0.000 0.631 240 A CB -1.739 17.313 19.000 0.086 0.000 0.822 240 A HN 0.654 nan 8.150 nan 0.000 0.447 241 P HA -0.135 nan 4.420 nan 0.000 0.218 241 P C 1.233 178.830 177.300 0.494 0.000 1.146 241 P CA 0.941 64.226 63.100 0.308 0.000 0.813 241 P CB -0.118 31.668 31.700 0.142 0.000 0.778 242 L N -1.346 120.101 121.223 0.372 0.000 2.131 242 L HA -0.096 4.244 4.340 0.000 0.000 0.206 242 L C 2.569 179.572 176.870 0.221 0.000 1.087 242 L CA 1.279 56.293 54.840 0.290 0.000 0.767 242 L CB -0.946 41.235 42.059 0.204 0.000 0.917 242 L HN -0.058 nan 8.230 nan 0.000 0.441 243 Q N -0.955 118.975 119.800 0.217 0.000 2.167 243 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 243 Q C 2.102 178.237 176.000 0.225 0.000 0.970 243 Q CA 1.685 57.597 55.803 0.181 0.000 0.855 243 Q CB -0.225 28.612 28.738 0.165 0.000 0.911 243 Q HN 0.504 nan 8.270 nan 0.000 0.438 244 Y N 1.030 121.442 120.300 0.187 0.000 2.145 244 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 244 Y C 1.930 178.000 175.900 0.283 0.000 1.145 244 Y CA 1.334 59.570 58.100 0.226 0.000 1.148 244 Y CB -0.185 38.419 38.460 0.241 0.000 0.981 244 Y HN 0.109 nan 8.280 nan 0.000 0.507 245 L N 0.676 122.052 121.223 0.255 0.000 2.179 245 L HA 0.123 4.463 4.340 0.000 0.000 0.208 245 L C 2.448 179.387 176.870 0.114 0.000 1.096 245 L CA 1.693 56.632 54.840 0.165 0.000 0.779 245 L CB -1.169 41.018 42.059 0.214 0.000 0.922 245 L HN 0.279 nan 8.230 nan 0.000 0.443 246 A N 0.692 123.554 122.820 0.070 0.000 1.884 246 A HA -0.202 4.118 4.320 0.000 0.000 0.219 246 A C 0.062 177.636 177.584 -0.017 0.000 1.197 246 A CA 2.407 54.459 52.037 0.024 0.000 0.637 246 A CB -2.196 16.821 19.000 0.029 0.000 0.827 246 A HN 0.450 nan 8.150 nan 0.000 0.450 247 P HA -0.155 nan 4.420 nan 0.000 0.215 247 P C 0.980 178.157 177.300 -0.206 0.000 1.157 247 P CA 1.407 64.416 63.100 -0.152 0.000 0.868 247 P CB -0.290 31.071 31.700 -0.566 0.000 0.788 248 Y N -0.370 119.870 120.300 -0.101 0.000 2.207 248 Y HA -0.154 4.396 4.550 -0.000 0.000 0.287 248 Y C 2.605 178.482 175.900 -0.037 0.000 1.156 248 Y CA 1.373 59.412 58.100 -0.101 0.000 1.182 248 Y CB -1.374 36.973 38.460 -0.188 0.000 0.979 248 Y HN -0.060 nan 8.280 nan 0.000 0.521 249 S N -0.217 115.538 115.700 0.091 0.000 2.368 249 S HA -0.121 4.349 4.470 0.000 0.000 0.224 249 S C 2.417 177.041 174.600 0.040 0.000 1.029 249 S CA 1.065 59.291 58.200 0.045 0.000 0.988 249 S CB -0.901 62.305 63.200 0.010 0.000 0.838 249 S HN 0.657 nan 8.310 nan 0.000 0.462 250 G N 0.119 108.944 108.800 0.042 0.000 2.418 250 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 250 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 250 G C 1.716 176.653 174.900 0.062 0.000 1.158 250 G CA 1.042 46.161 45.100 0.032 0.000 0.771 250 G HN 0.577 nan 8.290 nan 0.000 0.545 251 C N 0.479 119.844 119.300 0.110 0.000 2.413 251 C HA -0.005 4.455 4.460 0.000 0.000 0.277 251 C C 3.278 178.332 174.990 0.107 0.000 1.265 251 C CA 1.663 60.762 59.018 0.134 0.000 1.752 251 C CB -0.956 26.869 27.740 0.143 0.000 1.998 251 C HN 0.352 nan 8.230 nan 0.000 0.489 252 S N 0.276 116.027 115.700 0.086 0.000 2.368 252 S HA -0.113 4.358 4.470 0.000 0.000 0.224 252 S C 1.753 176.397 174.600 0.072 0.000 1.029 252 S CA 1.848 60.090 58.200 0.071 0.000 0.988 252 S CB -0.314 62.914 63.200 0.047 0.000 0.838 252 S HN 0.650 nan 8.310 nan 0.000 0.462 253 M N 0.821 120.457 119.600 0.061 0.000 2.117 253 M HA -0.071 4.409 4.480 0.000 0.000 0.262 253 M C 2.451 178.856 176.300 0.175 0.000 1.065 253 M CA 1.536 56.868 55.300 0.054 0.000 1.114 253 M CB -0.901 31.729 32.600 0.050 0.000 1.361 253 M HN 0.446 nan 8.290 nan 0.000 0.408 254 G N 0.200 109.126 108.800 0.209 0.000 2.418 254 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 254 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 254 G C 1.341 176.408 174.900 0.279 0.000 1.158 254 G CA 0.708 45.987 45.100 0.298 0.000 0.771 254 G HN 0.506 nan 8.290 nan 0.000 0.545 255 E N -0.625 119.678 120.200 0.172 0.000 2.204 255 E HA -0.153 4.197 4.350 0.000 0.000 0.195 255 E C 1.945 178.606 176.600 0.103 0.000 0.990 255 E CA 0.733 57.208 56.400 0.124 0.000 0.821 255 E CB -0.216 29.538 29.700 0.090 0.000 0.750 255 E HN 0.681 nan 8.360 nan 0.000 0.477 256 Y N 0.528 120.795 120.300 -0.055 0.000 2.145 256 Y HA -0.266 4.285 4.550 0.000 0.000 0.286 256 Y C 1.772 177.550 175.900 -0.203 0.000 1.145 256 Y CA 1.643 59.633 58.100 -0.183 0.000 1.148 256 Y CB -0.420 37.835 38.460 -0.341 0.000 0.981 256 Y HN -0.079 nan 8.280 nan 0.000 0.507 257 F N 0.360 120.329 119.950 0.032 0.000 2.171 257 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 257 F C 2.787 178.514 175.800 -0.121 0.000 1.090 257 F CA 1.752 59.707 58.000 -0.074 0.000 1.293 257 F CB -0.505 38.565 39.000 0.118 0.000 1.013 257 F HN -0.041 nan 8.300 nan 0.000 0.486 258 R N 0.460 121.035 120.500 0.125 0.000 2.115 258 R HA -0.137 4.203 4.340 0.000 0.000 0.230 258 R C 0.707 177.001 176.300 -0.011 0.000 1.111 258 R CA 1.682 57.812 56.100 0.050 0.000 0.976 258 R CB -0.223 30.123 30.300 0.077 0.000 0.870 258 R HN 0.177 nan 8.270 nan 0.000 0.445 259 D N -0.368 120.004 120.400 -0.046 0.000 2.369 259 D HA 0.057 4.697 4.640 0.000 0.000 0.211 259 D C -0.167 176.069 176.300 -0.107 0.000 1.077 259 D CA 0.260 54.238 54.000 -0.036 0.000 0.842 259 D CB 0.353 41.148 40.800 -0.009 0.000 0.947 259 D HN 0.155 nan 8.370 nan 0.000 0.509 260 N N 0.057 118.643 118.700 -0.190 0.000 2.497 260 N HA 0.194 4.934 4.740 0.000 0.000 0.284 260 N C 0.773 176.197 175.510 -0.143 0.000 1.459 260 N CA -0.037 52.883 53.050 -0.217 0.000 0.899 260 N CB 1.488 39.729 38.487 -0.410 0.000 1.316 260 N HN 0.050 nan 8.380 nan 0.000 0.500 261 G N 1.087 109.819 108.800 -0.112 0.000 2.179 261 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 261 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 261 G C 0.083 174.882 174.900 -0.167 0.000 1.010 261 G CA 0.592 45.624 45.100 -0.114 0.000 0.736 261 G HN 0.336 nan 8.290 nan 0.000 0.513 262 K N -0.903 119.400 120.400 -0.161 0.000 2.295 262 K HA 0.691 5.011 4.320 0.000 0.000 0.239 262 K C -0.451 175.989 176.600 -0.268 0.000 0.991 262 K CA -0.951 55.284 56.287 -0.087 0.000 0.845 262 K CB 1.117 33.793 32.500 0.293 0.000 1.197 262 K HN 0.381 nan 8.250 nan 0.000 0.441 263 H N -0.413 118.719 119.070 0.103 0.000 2.469 263 H HA 0.648 5.204 4.556 0.000 0.000 0.342 263 H C -1.022 174.276 175.328 -0.050 0.000 1.115 263 H CA -0.763 55.289 56.048 0.006 0.000 1.204 263 H CB 1.971 31.679 29.762 -0.090 0.000 1.492 263 H HN 0.620 nan 8.280 nan 0.000 0.499 264 A N 2.412 125.277 122.820 0.074 0.000 2.498 264 A HA 0.669 4.989 4.320 0.000 0.000 0.298 264 A C -1.709 175.876 177.584 0.002 0.000 1.075 264 A CA -0.681 51.344 52.037 -0.019 0.000 0.714 264 A CB 1.449 20.493 19.000 0.073 0.000 1.299 264 A HN 0.544 nan 8.150 nan 0.000 0.407 265 L N 1.612 122.822 121.223 -0.022 0.000 2.409 265 L HA 0.814 5.154 4.340 0.000 0.000 0.272 265 L C -1.266 175.580 176.870 -0.040 0.000 0.980 265 L CA -0.366 54.461 54.840 -0.023 0.000 0.826 265 L CB 1.440 43.486 42.059 -0.022 0.000 1.268 265 L HN 0.731 nan 8.230 nan 0.000 0.407 266 I N 5.318 125.826 120.570 -0.103 0.000 2.509 266 I HA 0.570 4.740 4.170 0.000 0.000 0.293 266 I C -1.289 174.603 176.117 -0.375 0.000 1.020 266 I CA -0.666 60.478 61.300 -0.261 0.000 1.088 266 I CB 1.431 39.209 38.000 -0.371 0.000 1.267 266 I HN 0.472 nan 8.210 nan 0.000 0.430 267 I N 7.806 128.139 120.570 -0.395 0.000 2.378 267 I HA 0.247 4.417 4.170 0.000 0.000 0.291 267 I C -1.169 174.614 176.117 -0.557 0.000 0.992 267 I CA -0.481 60.616 61.300 -0.339 0.000 1.154 267 I CB 1.103 39.045 38.000 -0.098 0.000 1.315 267 I HN 0.513 nan 8.210 nan 0.000 0.448 268 Y N 3.515 123.690 120.300 -0.208 0.000 2.587 268 Y HA 0.316 4.866 4.550 0.000 0.000 0.328 268 Y C 0.050 175.806 175.900 -0.240 0.000 0.980 268 Y CA -0.613 57.337 58.100 -0.250 0.000 1.272 268 Y CB 0.898 39.215 38.460 -0.237 0.000 1.094 268 Y HN 0.420 nan 8.280 nan 0.000 0.503 269 D N 3.505 123.781 120.400 -0.207 0.000 2.438 269 D HA 0.189 4.829 4.640 0.000 0.000 0.257 269 D C -1.240 175.002 176.300 -0.096 0.000 1.148 269 D CA -0.425 53.479 54.000 -0.160 0.000 0.902 269 D CB 0.394 41.042 40.800 -0.253 0.000 1.062 269 D HN 0.660 nan 8.370 nan 0.000 0.518 270 D N 0.435 120.815 120.400 -0.034 0.000 2.531 270 D HA 0.268 4.908 4.640 0.000 0.000 0.244 270 D C 0.788 177.064 176.300 -0.040 0.000 1.090 270 D CA -0.744 53.237 54.000 -0.031 0.000 0.989 270 D CB 1.100 41.896 40.800 -0.007 0.000 1.433 270 D HN 0.114 nan 8.370 nan 0.000 0.492 271 L N 0.130 121.292 121.223 -0.101 0.000 2.492 271 L HA 0.047 4.387 4.340 0.000 0.000 0.223 271 L C 1.796 178.654 176.870 -0.019 0.000 1.132 271 L CA 0.230 54.965 54.840 -0.175 0.000 0.850 271 L CB -0.294 41.422 42.059 -0.571 0.000 0.966 271 L HN 0.397 nan 8.230 nan 0.000 0.454 272 S N 0.283 115.989 115.700 0.011 0.000 2.368 272 S HA -0.159 4.311 4.470 0.000 0.000 0.225 272 S C 1.986 176.673 174.600 0.145 0.000 1.030 272 S CA 1.342 59.593 58.200 0.085 0.000 0.999 272 S CB -0.017 63.223 63.200 0.067 0.000 0.844 272 S HN 0.362 nan 8.310 nan 0.000 0.459 273 K N 0.796 121.260 120.400 0.108 0.000 2.155 273 K HA 0.001 4.321 4.320 0.000 0.000 0.203 273 K C 2.447 179.140 176.600 0.154 0.000 1.052 273 K CA 0.606 56.965 56.287 0.122 0.000 0.948 273 K CB -0.089 32.462 32.500 0.085 0.000 0.728 273 K HN 0.310 nan 8.250 nan 0.000 0.448 274 Q N 0.594 120.483 119.800 0.148 0.000 2.046 274 Q HA -0.139 4.202 4.340 0.000 0.000 0.200 274 Q C 2.011 178.191 176.000 0.300 0.000 0.975 274 Q CA 1.518 57.437 55.803 0.193 0.000 0.836 274 Q CB -0.068 28.742 28.738 0.120 0.000 0.896 274 Q HN 0.297 nan 8.270 nan 0.000 0.428 275 A N 0.121 123.138 122.820 0.329 0.000 1.940 275 A HA -0.142 4.178 4.320 0.000 0.000 0.219 275 A C 2.212 180.092 177.584 0.493 0.000 1.176 275 A CA 1.553 53.831 52.037 0.402 0.000 0.631 275 A CB -0.666 18.506 19.000 0.286 0.000 0.814 275 A HN 0.303 nan 8.150 nan 0.000 0.446 276 V N -0.488 119.649 119.914 0.371 0.000 2.427 276 V HA -0.208 3.912 4.120 0.000 0.000 0.248 276 V C 2.965 179.164 176.094 0.175 0.000 1.051 276 V CA 1.863 64.307 62.300 0.241 0.000 1.048 276 V CB -0.967 30.957 31.823 0.169 0.000 0.666 276 V HN 0.616 nan 8.190 nan 0.000 0.456 277 A N -1.341 121.612 122.820 0.222 0.000 2.016 277 A HA -0.174 4.146 4.320 0.000 0.000 0.217 277 A C 2.118 179.858 177.584 0.261 0.000 1.162 277 A CA 1.422 53.585 52.037 0.210 0.000 0.662 277 A CB -0.553 18.585 19.000 0.229 0.000 0.812 277 A HN 0.610 nan 8.150 nan 0.000 0.450 278 Y N 0.497 120.922 120.300 0.207 0.000 2.243 278 Y HA -0.078 4.472 4.550 0.000 0.000 0.293 278 Y C 2.383 178.337 175.900 0.090 0.000 1.124 278 Y CA 1.606 59.812 58.100 0.178 0.000 1.159 278 Y CB -0.547 38.099 38.460 0.310 0.000 1.008 278 Y HN 0.313 nan 8.280 nan 0.000 0.527 279 R N 0.455 120.960 120.500 0.009 0.000 2.096 279 R HA -0.302 4.038 4.340 0.000 0.000 0.240 279 R C 2.461 178.662 176.300 -0.165 0.000 1.139 279 R CA 2.265 58.267 56.100 -0.164 0.000 0.952 279 R CB -0.476 29.697 30.300 -0.213 0.000 0.854 279 R HN 0.609 nan 8.270 nan 0.000 0.436 280 Q N 0.206 119.960 119.800 -0.077 0.000 2.030 280 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 280 Q C 2.222 178.170 176.000 -0.086 0.000 0.986 280 Q CA 2.169 57.933 55.803 -0.065 0.000 0.843 280 Q CB -0.187 28.543 28.738 -0.014 0.000 0.904 280 Q HN 0.460 nan 8.270 nan 0.000 0.420 281 M N -0.185 119.369 119.600 -0.076 0.000 2.073 281 M HA -0.224 4.256 4.480 0.000 0.000 0.258 281 M C 2.389 178.591 176.300 -0.164 0.000 1.070 281 M CA 2.065 57.300 55.300 -0.108 0.000 1.103 281 M CB -0.222 32.312 32.600 -0.110 0.000 1.321 281 M HN 0.293 nan 8.290 nan 0.000 0.405 282 S N 0.077 115.609 115.700 -0.281 0.000 2.383 282 S HA -0.087 4.383 4.470 0.000 0.000 0.227 282 S C 1.695 176.185 174.600 -0.183 0.000 1.026 282 S CA 1.096 59.118 58.200 -0.298 0.000 0.981 282 S CB -0.344 62.518 63.200 -0.563 0.000 0.818 282 S HN 0.520 nan 8.310 nan 0.000 0.472 283 L N 0.753 121.878 121.223 -0.164 0.000 2.072 283 L HA 0.019 4.359 4.340 0.000 0.000 0.205 283 L C 2.287 179.107 176.870 -0.084 0.000 1.079 283 L CA 0.845 55.618 54.840 -0.112 0.000 0.752 283 L CB -0.509 41.486 42.059 -0.107 0.000 0.906 283 L HN 0.305 nan 8.230 nan 0.000 0.436 284 L N -0.374 120.800 121.223 -0.082 0.000 2.191 284 L HA -0.187 4.153 4.340 0.000 0.000 0.212 284 L C 2.138 178.973 176.870 -0.059 0.000 1.103 284 L CA 0.880 55.682 54.840 -0.063 0.000 0.769 284 L CB -0.309 41.715 42.059 -0.059 0.000 0.908 284 L HN 0.290 nan 8.230 nan 0.000 0.438 285 L N 0.139 121.320 121.223 -0.070 0.000 2.650 285 L HA 0.028 4.368 4.340 0.000 0.000 0.235 285 L C 0.601 177.443 176.870 -0.047 0.000 1.149 285 L CA -0.042 54.763 54.840 -0.058 0.000 0.887 285 L CB -0.144 41.876 42.059 -0.067 0.000 1.021 285 L HN 0.338 nan 8.230 nan 0.000 0.441 286 R N -0.780 119.691 120.500 -0.049 0.000 3.951 286 R HA -0.180 4.160 4.340 0.000 0.000 0.352 286 R C -0.062 176.215 176.300 -0.037 0.000 1.178 286 R CA 0.609 56.686 56.100 -0.039 0.000 0.949 286 R CB -2.270 28.014 30.300 -0.027 0.000 1.452 286 R HN 0.377 nan 8.270 nan 0.000 0.540 287 R N 1.812 122.282 120.500 -0.049 0.000 2.248 287 R HA 0.249 4.589 4.340 0.000 0.000 0.328 287 R C -2.032 174.241 176.300 -0.045 0.000 1.067 287 R CA -1.598 54.477 56.100 -0.042 0.000 0.924 287 R CB 0.526 30.798 30.300 -0.047 0.000 1.013 287 R HN -0.105 nan 8.270 nan 0.000 0.454 288 P HA -0.002 nan 4.420 nan 0.000 0.264 288 P C -2.213 175.073 177.300 -0.023 0.000 1.193 288 P CA -0.855 62.230 63.100 -0.025 0.000 0.763 288 P CB 0.045 31.737 31.700 -0.013 0.000 0.810 289 P HA 0.119 nan 4.420 nan 0.000 0.269 289 P C 0.253 177.556 177.300 0.005 0.000 1.215 289 P CA 0.217 63.304 63.100 -0.022 0.000 0.780 289 P CB 0.806 32.484 31.700 -0.035 0.000 0.898 290 G N 1.242 110.064 108.800 0.037 0.000 3.135 290 G HA2 0.340 4.300 3.960 0.000 0.000 0.159 290 G HA3 0.340 4.300 3.960 0.000 0.000 0.159 290 G C -0.595 174.329 174.900 0.041 0.000 1.244 290 G CA -0.842 44.283 45.100 0.042 0.000 0.965 290 G HN 0.565 nan 8.290 nan 0.000 0.599 291 R N 0.551 121.053 120.500 0.002 0.000 2.502 291 R HA 0.087 4.427 4.340 0.000 0.000 0.292 291 R C -0.023 176.317 176.300 0.066 0.000 0.998 291 R CA 0.922 56.952 56.100 -0.116 0.000 1.056 291 R CB -0.265 29.740 30.300 -0.492 0.000 0.939 291 R HN 0.690 nan 8.270 nan 0.000 0.411 292 E N 2.687 122.925 120.200 0.064 0.000 2.586 292 E HA -0.346 4.004 4.350 0.000 0.000 0.259 292 E C 0.421 177.103 176.600 0.137 0.000 1.107 292 E CA 0.515 57.029 56.400 0.191 0.000 0.754 292 E CB -1.106 28.833 29.700 0.398 0.000 1.335 292 E HN 0.902 nan 8.360 nan 0.000 0.411 293 A N -2.622 120.226 122.820 0.047 0.000 3.930 293 A HA -0.336 3.985 4.320 0.000 0.000 0.267 293 A C 0.308 177.846 177.584 -0.076 0.000 0.971 293 A CA 1.813 53.816 52.037 -0.056 0.000 1.197 293 A CB -1.877 17.041 19.000 -0.137 0.000 1.073 293 A HN 0.449 nan 8.150 nan 0.000 0.871 294 Y N 0.631 120.971 120.300 0.068 0.000 2.457 294 Y HA 0.389 4.939 4.550 -0.000 0.000 0.341 294 Y C -1.294 174.638 175.900 0.053 0.000 1.240 294 Y CA -0.895 57.251 58.100 0.077 0.000 1.437 294 Y CB 0.036 38.605 38.460 0.181 0.000 1.328 294 Y HN 0.219 nan 8.280 nan 0.000 0.588 295 P HA 0.033 nan 4.420 nan 0.000 0.274 295 P C 0.596 178.018 177.300 0.205 0.000 1.260 295 P CA 0.163 63.325 63.100 0.103 0.000 0.793 295 P CB 0.569 32.252 31.700 -0.028 0.000 1.048 296 G N 0.410 109.309 108.800 0.165 0.000 2.443 296 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 296 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 296 G C 0.460 175.497 174.900 0.230 0.000 1.131 296 G CA 0.541 45.746 45.100 0.176 0.000 0.775 296 G HN 0.620 nan 8.290 nan 0.000 0.547 297 D N 0.302 120.865 120.400 0.271 0.000 2.587 297 D HA 0.128 4.768 4.640 0.000 0.000 0.233 297 D C 1.637 178.136 176.300 0.331 0.000 1.213 297 D CA -0.535 53.661 54.000 0.327 0.000 0.827 297 D CB 0.217 41.233 40.800 0.358 0.000 1.006 297 D HN 0.058 nan 8.370 nan 0.000 0.490 298 V N -0.069 120.019 119.914 0.290 0.000 2.490 298 V HA -0.183 3.937 4.120 0.000 0.000 0.250 298 V C 1.802 177.877 176.094 -0.031 0.000 1.061 298 V CA 1.524 63.912 62.300 0.146 0.000 1.064 298 V CB -0.709 31.171 31.823 0.095 0.000 0.670 298 V HN 0.304 nan 8.190 nan 0.000 0.461 299 F N 0.321 120.252 119.950 -0.033 0.000 2.046 299 F HA -0.257 4.270 4.527 0.000 0.000 0.297 299 F C 2.202 178.017 175.800 0.025 0.000 1.123 299 F CA 2.461 60.445 58.000 -0.027 0.000 1.199 299 F CB -1.029 37.988 39.000 0.029 0.000 0.972 299 F HN 0.335 nan 8.300 nan 0.000 0.474 300 Y N 0.860 121.050 120.300 -0.184 0.000 2.181 300 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 300 Y C 2.233 177.976 175.900 -0.261 0.000 1.179 300 Y CA 1.809 59.755 58.100 -0.257 0.000 1.179 300 Y CB -1.050 37.407 38.460 -0.004 0.000 0.973 300 Y HN 0.297 nan 8.280 nan 0.000 0.519 301 L N -0.160 120.850 121.223 -0.355 0.000 1.997 301 L HA -0.311 4.029 4.340 0.000 0.000 0.216 301 L C 2.222 178.874 176.870 -0.364 0.000 1.074 301 L CA 2.629 57.203 54.840 -0.444 0.000 0.763 301 L CB -0.802 40.963 42.059 -0.491 0.000 0.890 301 L HN 0.417 nan 8.230 nan 0.000 0.434 302 H N -2.184 116.679 119.070 -0.344 0.000 2.497 302 H HA 0.014 4.570 4.556 0.000 0.000 0.282 302 H C 2.370 177.432 175.328 -0.444 0.000 1.003 302 H CA 0.667 56.485 56.048 -0.383 0.000 1.307 302 H CB 0.070 29.646 29.762 -0.310 0.000 1.437 302 H HN 0.531 nan 8.280 nan 0.000 0.544 303 S N 1.912 117.304 115.700 -0.514 0.000 2.356 303 S HA -0.242 4.228 4.470 0.000 0.000 0.223 303 S C 2.159 176.580 174.600 -0.299 0.000 1.032 303 S CA 1.332 59.205 58.200 -0.544 0.000 1.005 303 S CB -0.197 62.411 63.200 -0.986 0.000 0.867 303 S HN 0.564 nan 8.310 nan 0.000 0.449 304 R N 0.632 120.921 120.500 -0.352 0.000 2.115 304 R HA 0.119 4.459 4.340 0.000 0.000 0.226 304 R C 2.394 178.607 176.300 -0.145 0.000 1.100 304 R CA 1.205 57.161 56.100 -0.239 0.000 0.980 304 R CB -0.839 29.223 30.300 -0.398 0.000 0.875 304 R HN 0.465 nan 8.270 nan 0.000 0.445 305 L N 1.259 122.381 121.223 -0.168 0.000 2.046 305 L HA -0.044 4.296 4.340 0.000 0.000 0.208 305 L C 1.998 178.738 176.870 -0.217 0.000 1.077 305 L CA 1.619 56.322 54.840 -0.229 0.000 0.747 305 L CB -0.115 41.611 42.059 -0.555 0.000 0.896 305 L HN 0.226 nan 8.230 nan 0.000 0.432 306 L N -1.163 119.935 121.223 -0.209 0.000 2.375 306 L HA 0.030 4.370 4.340 0.000 0.000 0.215 306 L C 2.404 179.238 176.870 -0.060 0.000 1.108 306 L CA 0.219 54.978 54.840 -0.136 0.000 0.830 306 L CB -0.542 41.429 42.059 -0.146 0.000 0.959 306 L HN 0.187 nan 8.230 nan 0.000 0.457 307 E N 0.775 120.937 120.200 -0.063 0.000 2.204 307 E HA -0.192 4.158 4.350 0.000 0.000 0.195 307 E C 2.129 178.722 176.600 -0.012 0.000 0.990 307 E CA 0.948 57.332 56.400 -0.028 0.000 0.821 307 E CB 0.035 29.721 29.700 -0.022 0.000 0.750 307 E HN 0.475 nan 8.360 nan 0.000 0.477 308 R N 0.395 120.889 120.500 -0.010 0.000 2.235 308 R HA 0.064 4.404 4.340 0.000 0.000 0.213 308 R C 0.956 177.276 176.300 0.033 0.000 1.059 308 R CA 0.423 56.532 56.100 0.014 0.000 0.997 308 R CB 0.007 30.323 30.300 0.025 0.000 0.884 308 R HN -0.068 nan 8.270 nan 0.000 0.462 309 A N 1.309 124.152 122.820 0.038 0.000 2.454 309 A HA 0.576 4.896 4.320 0.000 0.000 0.260 309 A C -0.154 177.446 177.584 0.028 0.000 1.106 309 A CA 0.166 52.232 52.037 0.049 0.000 0.780 309 A CB 0.322 19.358 19.000 0.060 0.000 1.044 309 A HN 0.311 nan 8.150 nan 0.000 0.498 310 A N 2.262 125.100 122.820 0.029 0.000 2.583 310 A HA 0.654 4.974 4.320 0.000 0.000 0.292 310 A C -0.946 176.651 177.584 0.022 0.000 1.045 310 A CA -0.732 51.313 52.037 0.014 0.000 0.672 310 A CB 0.993 19.990 19.000 -0.005 0.000 1.283 310 A HN 0.928 nan 8.150 nan 0.000 0.419 311 K N 1.879 122.286 120.400 0.012 0.000 2.307 311 K HA 0.665 4.985 4.320 0.000 0.000 0.263 311 K C -0.535 176.068 176.600 0.004 0.000 0.973 311 K CA -0.398 55.904 56.287 0.025 0.000 0.846 311 K CB 0.565 33.081 32.500 0.027 0.000 1.100 311 K HN 0.629 nan 8.250 nan 0.000 0.438 312 M N 2.708 122.317 119.600 0.015 0.000 2.291 312 M HA 0.268 4.748 4.480 0.000 0.000 0.324 312 M C 0.303 176.628 176.300 0.042 0.000 1.148 312 M CA -0.773 54.531 55.300 0.008 0.000 1.104 312 M CB 0.627 33.256 32.600 0.047 0.000 1.483 312 M HN 0.758 nan 8.290 nan 0.000 0.467 313 N N 0.364 119.100 118.700 0.060 0.000 2.413 313 N HA 0.163 4.903 4.740 0.000 0.000 0.266 313 N C 0.072 175.656 175.510 0.123 0.000 1.238 313 N CA -0.391 52.711 53.050 0.086 0.000 0.972 313 N CB 0.424 38.960 38.487 0.082 0.000 1.210 313 N HN 0.382 nan 8.380 nan 0.000 0.547 314 D N -0.267 120.187 120.400 0.090 0.000 2.123 314 D HA -0.131 4.509 4.640 0.000 0.000 0.196 314 D C 1.746 178.086 176.300 0.066 0.000 0.992 314 D CA 1.947 55.987 54.000 0.067 0.000 0.833 314 D CB -0.703 40.124 40.800 0.044 0.000 0.954 314 D HN 0.715 nan 8.370 nan 0.000 0.455 315 A N -0.202 122.671 122.820 0.089 0.000 1.986 315 A HA -0.182 4.138 4.320 0.000 0.000 0.220 315 A C 1.745 179.302 177.584 -0.046 0.000 1.171 315 A CA 1.120 53.178 52.037 0.035 0.000 0.640 315 A CB -0.720 18.328 19.000 0.080 0.000 0.811 315 A HN 0.207 nan 8.150 nan 0.000 0.451 316 F N -1.901 118.041 119.950 -0.014 0.000 2.695 316 F HA 0.389 4.916 4.527 0.000 0.000 0.303 316 F C 1.780 177.560 175.800 -0.033 0.000 1.091 316 F CA 0.735 58.722 58.000 -0.020 0.000 1.300 316 F CB 0.825 39.816 39.000 -0.015 0.000 1.071 316 F HN 0.363 nan 8.300 nan 0.000 0.578 317 G N -1.008 107.849 108.800 0.095 0.000 2.296 317 G HA2 0.002 3.962 3.960 0.000 0.000 0.188 317 G HA3 0.002 3.962 3.960 0.000 0.000 0.188 317 G C 1.200 176.107 174.900 0.012 0.000 1.000 317 G CA -0.180 44.934 45.100 0.023 0.000 0.672 317 G HN 0.853 nan 8.290 nan 0.000 0.483 318 G N -0.493 108.331 108.800 0.040 0.000 2.179 318 G HA2 0.165 4.125 3.960 0.000 0.000 0.260 318 G HA3 0.165 4.125 3.960 0.000 0.000 0.260 318 G C 1.445 176.333 174.900 -0.021 0.000 0.977 318 G CA 1.147 46.268 45.100 0.035 0.000 0.641 318 G HN 2.062 nan 8.290 nan 0.000 0.533 319 G N -0.146 108.595 108.800 -0.098 0.000 2.636 319 G HA2 0.634 4.594 3.960 0.000 0.000 0.246 319 G HA3 0.634 4.594 3.960 0.000 0.000 0.246 319 G C 0.305 175.152 174.900 -0.087 0.000 1.216 319 G CA 1.172 46.127 45.100 -0.240 0.000 0.854 319 G HN 1.802 nan 8.290 nan 0.000 0.572 320 S N -0.744 114.923 115.700 -0.054 0.000 2.564 320 S HA 0.640 5.110 4.470 0.000 0.000 0.274 320 S C -1.401 173.257 174.600 0.097 0.000 1.124 320 S CA -0.861 57.397 58.200 0.098 0.000 0.869 320 S CB 2.035 65.377 63.200 0.238 0.000 1.105 320 S HN 0.944 nan 8.310 nan 0.000 0.472 321 L N 1.871 123.143 121.223 0.082 0.000 2.376 321 L HA 0.729 5.069 4.340 0.000 0.000 0.275 321 L C -0.750 176.154 176.870 0.057 0.000 0.987 321 L CA 0.225 55.113 54.840 0.081 0.000 0.828 321 L CB 1.855 43.967 42.059 0.087 0.000 1.249 321 L HN 0.933 nan 8.230 nan 0.000 0.409 322 T N 4.394 118.973 114.554 0.040 0.000 2.797 322 T HA 0.864 5.214 4.350 0.000 0.000 0.279 322 T C -0.461 174.248 174.700 0.015 0.000 0.991 322 T CA -0.292 61.821 62.100 0.022 0.000 0.979 322 T CB 1.447 70.315 68.868 -0.000 0.000 0.943 322 T HN 0.786 nan 8.240 nan 0.000 0.444 323 A N 3.229 126.069 122.820 0.033 0.000 2.374 323 A HA 0.854 5.175 4.320 0.000 0.000 0.317 323 A C -0.863 176.748 177.584 0.045 0.000 1.094 323 A CA -0.780 51.289 52.037 0.053 0.000 0.765 323 A CB 0.876 19.986 19.000 0.183 0.000 1.268 323 A HN 0.838 nan 8.150 nan 0.000 0.438 324 L N 3.243 124.486 121.223 0.033 0.000 2.470 324 L HA 0.326 4.666 4.340 0.000 0.000 0.253 324 L C -2.517 174.391 176.870 0.062 0.000 1.163 324 L CA -1.669 53.191 54.840 0.034 0.000 0.932 324 L CB 1.551 43.618 42.059 0.014 0.000 1.213 324 L HN 0.477 nan 8.230 nan 0.000 0.485 325 P HA 0.130 nan 4.420 nan 0.000 0.272 325 P C -0.507 176.795 177.300 0.004 0.000 1.223 325 P CA -0.101 63.037 63.100 0.064 0.000 0.784 325 P CB 1.860 33.522 31.700 -0.063 0.000 0.923 326 V N 3.689 123.592 119.914 -0.019 0.000 2.540 326 V HA 0.443 4.563 4.120 0.000 0.000 0.302 326 V C 0.235 176.305 176.094 -0.040 0.000 1.035 326 V CA -0.557 61.735 62.300 -0.014 0.000 0.873 326 V CB 1.853 33.677 31.823 0.001 0.000 0.992 326 V HN 0.423 nan 8.190 nan 0.000 0.428 327 I N 3.256 123.815 120.570 -0.018 0.000 2.533 327 I HA 0.429 4.599 4.170 0.000 0.000 0.290 327 I C -0.129 176.000 176.117 0.019 0.000 1.056 327 I CA -0.365 60.922 61.300 -0.020 0.000 1.057 327 I CB 2.248 40.224 38.000 -0.039 0.000 1.240 327 I HN 0.780 nan 8.210 nan 0.000 0.423 328 E N 4.545 124.761 120.200 0.028 0.000 2.249 328 E HA 0.419 4.769 4.350 0.000 0.000 0.280 328 E C -0.568 176.065 176.600 0.055 0.000 1.016 328 E CA -0.344 56.083 56.400 0.046 0.000 0.830 328 E CB 1.319 31.047 29.700 0.046 0.000 1.081 328 E HN 0.683 nan 8.360 nan 0.000 0.395 329 T N 1.731 116.329 114.554 0.074 0.000 2.927 329 T HA 0.323 4.673 4.350 0.000 0.000 0.281 329 T C -0.152 174.596 174.700 0.079 0.000 0.998 329 T CA -1.050 61.097 62.100 0.079 0.000 1.019 329 T CB 1.489 70.424 68.868 0.112 0.000 1.061 329 T HN 0.326 nan 8.240 nan 0.000 0.518 330 Q N 0.727 120.573 119.800 0.077 0.000 2.372 330 Q HA 0.534 4.874 4.340 0.000 0.000 0.259 330 Q C 0.291 176.338 176.000 0.077 0.000 0.993 330 Q CA -0.147 55.701 55.803 0.075 0.000 0.854 330 Q CB 0.967 29.750 28.738 0.075 0.000 1.231 330 Q HN 1.253 nan 8.270 nan 0.000 0.462 331 A N 2.300 125.167 122.820 0.079 0.000 2.667 331 A HA -0.099 4.221 4.320 0.000 0.000 0.298 331 A C 1.057 178.702 177.584 0.102 0.000 1.483 331 A CA 1.050 53.135 52.037 0.081 0.000 0.738 331 A CB -2.144 16.896 19.000 0.068 0.000 1.067 331 A HN 1.494 nan 8.150 nan 0.000 0.451 332 G N -0.755 108.127 108.800 0.137 0.000 2.258 332 G HA2 -0.178 3.782 3.960 0.000 0.000 0.274 332 G HA3 -0.178 3.782 3.960 0.000 0.000 0.274 332 G C -0.038 174.979 174.900 0.195 0.000 1.021 332 G CA 1.107 46.339 45.100 0.218 0.000 0.798 332 G HN 1.768 nan 8.290 nan 0.000 0.507 333 D N 0.271 120.733 120.400 0.103 0.000 2.557 333 D HA 0.420 5.060 4.640 0.000 0.000 0.236 333 D C 1.821 178.082 176.300 -0.065 0.000 1.154 333 D CA 0.056 54.072 54.000 0.027 0.000 0.985 333 D CB 0.330 41.153 40.800 0.037 0.000 1.010 333 D HN 0.355 nan 8.370 nan 0.000 0.516 334 V N 0.622 120.393 119.914 -0.238 0.000 3.186 334 V HA -0.092 4.029 4.120 0.000 0.000 0.270 334 V C 1.786 177.746 176.094 -0.223 0.000 1.149 334 V CA 0.996 63.054 62.300 -0.404 0.000 1.160 334 V CB -0.545 30.731 31.823 -0.911 0.000 0.758 334 V HN 0.293 nan 8.190 nan 0.000 0.516 335 S N -0.238 115.383 115.700 -0.130 0.000 2.556 335 S HA 0.559 5.029 4.470 0.000 0.000 0.216 335 S C 1.178 175.766 174.600 -0.019 0.000 0.970 335 S CA 0.284 58.442 58.200 -0.070 0.000 0.912 335 S CB -0.117 63.055 63.200 -0.046 0.000 0.790 335 S HN 0.819 nan 8.310 nan 0.000 0.504 336 A N 0.312 123.128 122.820 -0.006 0.000 2.346 336 A HA 0.392 4.713 4.320 0.000 0.000 0.252 336 A C 0.837 178.465 177.584 0.073 0.000 1.089 336 A CA -0.258 51.809 52.037 0.049 0.000 0.797 336 A CB -0.205 18.829 19.000 0.056 0.000 1.047 336 A HN 0.431 nan 8.150 nan 0.000 0.494 337 Y N 1.265 121.559 120.300 -0.009 0.000 2.040 337 Y HA -0.292 4.259 4.550 0.000 0.000 0.275 337 Y C 1.682 177.568 175.900 -0.024 0.000 1.171 337 Y CA 2.678 60.770 58.100 -0.013 0.000 1.123 337 Y CB -0.522 37.939 38.460 0.001 0.000 0.963 337 Y HN 0.510 nan 8.280 nan 0.000 0.493 338 I N 0.300 120.693 120.570 -0.295 0.000 2.133 338 I HA -0.191 3.979 4.170 0.000 0.000 0.238 338 I C -0.606 175.398 176.117 -0.188 0.000 1.074 338 I CA 1.600 62.670 61.300 -0.383 0.000 1.342 338 I CB -1.733 36.069 38.000 -0.329 0.000 1.053 338 I HN 0.160 nan 8.210 nan 0.000 0.404 339 P HA -0.241 nan 4.420 nan 0.000 0.217 339 P C 1.742 178.996 177.300 -0.077 0.000 1.162 339 P CA 2.801 65.853 63.100 -0.079 0.000 0.901 339 P CB -0.497 31.158 31.700 -0.075 0.000 0.793 340 T N -3.824 110.686 114.554 -0.073 0.000 2.746 340 T HA -0.168 4.182 4.350 0.000 0.000 0.267 340 T C 1.725 176.405 174.700 -0.034 0.000 1.039 340 T CA 1.533 63.602 62.100 -0.052 0.000 1.142 340 T CB -1.383 67.466 68.868 -0.031 0.000 0.866 340 T HN -0.033 nan 8.240 nan 0.000 0.444 341 N N 1.440 120.101 118.700 -0.065 0.000 2.049 341 N HA -0.122 4.618 4.740 0.000 0.000 0.198 341 N C 1.858 177.459 175.510 0.153 0.000 1.030 341 N CA 1.604 54.673 53.050 0.030 0.000 0.870 341 N CB -0.949 37.492 38.487 -0.076 0.000 1.045 341 N HN 0.386 nan 8.380 nan 0.000 0.434 342 V N 1.041 120.988 119.914 0.056 0.000 2.323 342 V HA -0.116 4.004 4.120 0.000 0.000 0.244 342 V C 2.207 178.316 176.094 0.026 0.000 1.041 342 V CA 1.096 63.416 62.300 0.033 0.000 1.025 342 V CB -0.465 31.329 31.823 -0.049 0.000 0.656 342 V HN 0.274 nan 8.190 nan 0.000 0.451 343 I N 1.602 122.174 120.570 0.004 0.000 2.185 343 I HA -0.287 3.883 4.170 0.000 0.000 0.246 343 I C 2.530 178.667 176.117 0.034 0.000 1.088 343 I CA 2.128 63.430 61.300 0.003 0.000 1.347 343 I CB -0.566 37.420 38.000 -0.024 0.000 1.041 343 I HN 0.515 nan 8.210 nan 0.000 0.415 344 S N 0.099 115.836 115.700 0.062 0.000 2.603 344 S HA 0.043 4.513 4.470 0.000 0.000 0.229 344 S C 1.591 176.299 174.600 0.180 0.000 0.972 344 S CA 0.438 58.694 58.200 0.093 0.000 0.935 344 S CB -0.357 62.874 63.200 0.052 0.000 0.769 344 S HN 0.445 nan 8.310 nan 0.000 0.536 345 I N 1.528 122.196 120.570 0.163 0.000 2.899 345 I HA 0.056 4.226 4.170 0.000 0.000 0.257 345 I C 1.447 177.594 176.117 0.050 0.000 1.115 345 I CA 0.588 61.961 61.300 0.122 0.000 1.451 345 I CB -0.476 37.544 38.000 0.033 0.000 1.251 345 I HN 0.341 nan 8.210 nan 0.000 0.456 346 T N -0.961 113.609 114.554 0.026 0.000 2.795 346 T HA -0.019 4.331 4.350 0.000 0.000 0.314 346 T C 0.281 174.994 174.700 0.021 0.000 1.069 346 T CA -0.266 61.842 62.100 0.013 0.000 1.071 346 T CB 0.416 69.287 68.868 0.006 0.000 0.988 346 T HN 0.080 nan 8.240 nan 0.000 0.543 347 D N 1.331 121.741 120.400 0.018 0.000 2.881 347 D HA 0.421 5.061 4.640 0.000 0.000 0.240 347 D C 0.943 177.254 176.300 0.017 0.000 1.249 347 D CA 0.429 54.440 54.000 0.018 0.000 0.839 347 D CB -0.468 40.340 40.800 0.014 0.000 1.042 347 D HN 1.012 nan 8.370 nan 0.000 0.475 348 G N 1.275 110.087 108.800 0.019 0.000 2.355 348 G HA2 0.160 4.120 3.960 0.000 0.000 0.619 348 G HA3 0.160 4.120 3.960 0.000 0.000 0.619 348 G C -1.721 173.194 174.900 0.026 0.000 1.337 348 G CA -0.979 44.135 45.100 0.022 0.000 0.993 348 G HN 0.143 nan 8.290 nan 0.000 0.599 349 Q N -0.498 119.324 119.800 0.037 0.000 2.353 349 Q HA 0.629 4.969 4.340 0.000 0.000 0.275 349 Q C -1.625 174.424 176.000 0.082 0.000 1.029 349 Q CA -0.903 54.931 55.803 0.051 0.000 0.848 349 Q CB 1.637 30.400 28.738 0.041 0.000 1.390 349 Q HN 0.893 nan 8.270 nan 0.000 0.401 350 I N 3.139 123.763 120.570 0.090 0.000 2.307 350 I HA 0.325 4.495 4.170 0.000 0.000 0.289 350 I C -0.702 175.516 176.117 0.169 0.000 1.021 350 I CA -0.704 60.658 61.300 0.103 0.000 1.224 350 I CB 0.637 38.674 38.000 0.062 0.000 1.376 350 I HN 0.507 nan 8.210 nan 0.000 0.470 351 F N 8.390 128.347 119.950 0.012 0.000 2.404 351 F HA 0.587 5.114 4.527 0.000 0.000 0.354 351 F C -0.954 174.855 175.800 0.015 0.000 1.122 351 F CA -0.943 57.064 58.000 0.012 0.000 1.080 351 F CB 0.616 39.624 39.000 0.013 0.000 1.131 351 F HN 0.174 nan 8.300 nan 0.000 0.471 352 L N 5.791 126.824 121.223 -0.316 0.000 2.325 352 L HA 0.531 4.871 4.340 0.000 0.000 0.279 352 L C -0.381 176.135 176.870 -0.590 0.000 1.054 352 L CA -0.642 53.971 54.840 -0.378 0.000 0.804 352 L CB 1.583 43.554 42.059 -0.147 0.000 1.200 352 L HN 0.568 nan 8.230 nan 0.000 0.436 353 E N -0.106 119.832 120.200 -0.437 0.000 2.266 353 E HA 0.219 4.569 4.350 0.000 0.000 0.268 353 E C 0.143 176.670 176.600 -0.122 0.000 0.879 353 E CA -0.326 55.886 56.400 -0.313 0.000 0.762 353 E CB 2.378 31.886 29.700 -0.320 0.000 1.199 353 E HN 0.734 nan 8.360 nan 0.000 0.422 354 T N -0.979 113.538 114.554 -0.062 0.000 2.812 354 T HA -0.169 4.181 4.350 0.000 0.000 0.264 354 T C 1.556 176.329 174.700 0.122 0.000 1.042 354 T CA 1.064 63.155 62.100 -0.015 0.000 1.140 354 T CB -0.020 68.890 68.868 0.069 0.000 0.870 354 T HN 0.557 nan 8.240 nan 0.000 0.445 355 E N 1.086 121.361 120.200 0.125 0.000 2.086 355 E HA -0.171 4.179 4.350 0.000 0.000 0.200 355 E C 2.177 178.843 176.600 0.109 0.000 1.012 355 E CA 1.358 57.842 56.400 0.139 0.000 0.812 355 E CB -0.311 29.441 29.700 0.086 0.000 0.743 355 E HN 0.572 nan 8.360 nan 0.000 0.453 356 L N -0.236 121.017 121.223 0.049 0.000 1.988 356 L HA -0.156 4.184 4.340 0.000 0.000 0.207 356 L C 2.553 179.440 176.870 0.028 0.000 1.071 356 L CA 1.312 56.165 54.840 0.023 0.000 0.744 356 L CB -0.666 41.379 42.059 -0.024 0.000 0.893 356 L HN 0.212 nan 8.230 nan 0.000 0.433 357 F N 0.277 120.133 119.950 -0.157 0.000 2.063 357 F HA -0.365 4.162 4.527 -0.000 0.000 0.298 357 F C 2.294 177.957 175.800 -0.228 0.000 1.105 357 F CA 1.948 59.793 58.000 -0.258 0.000 1.215 357 F CB -0.446 38.290 39.000 -0.440 0.000 0.972 357 F HN -0.018 nan 8.300 nan 0.000 0.483 358 Y N -0.556 119.835 120.300 0.151 0.000 2.516 358 Y HA -0.022 4.528 4.550 0.000 0.000 0.291 358 Y C 2.164 178.057 175.900 -0.013 0.000 1.131 358 Y CA 0.523 58.656 58.100 0.055 0.000 1.281 358 Y CB -0.265 38.271 38.460 0.126 0.000 1.013 358 Y HN -0.030 nan 8.280 nan 0.000 0.554 359 K N -0.418 120.048 120.400 0.109 0.000 2.365 359 K HA 0.016 4.336 4.320 0.000 0.000 0.199 359 K C 1.417 178.016 176.600 -0.001 0.000 1.045 359 K CA 0.906 57.225 56.287 0.054 0.000 0.962 359 K CB -0.059 32.468 32.500 0.046 0.000 0.759 359 K HN 0.465 nan 8.250 nan 0.000 0.469 360 G N 0.813 109.573 108.800 -0.068 0.000 2.184 360 G HA2 -0.152 3.808 3.960 0.000 0.000 0.206 360 G HA3 -0.152 3.808 3.960 0.000 0.000 0.206 360 G C 0.042 174.868 174.900 -0.122 0.000 0.995 360 G CA -0.487 44.543 45.100 -0.116 0.000 0.651 360 G HN 0.098 nan 8.290 nan 0.000 0.511 361 I N 2.171 122.684 120.570 -0.094 0.000 2.349 361 I HA 0.306 4.476 4.170 0.000 0.000 0.302 361 I C 0.736 176.788 176.117 -0.109 0.000 1.180 361 I CA 0.455 61.712 61.300 -0.071 0.000 1.405 361 I CB -0.722 37.260 38.000 -0.030 0.000 1.474 361 I HN 0.144 nan 8.210 nan 0.000 0.632 362 R N 7.168 127.587 120.500 -0.136 0.000 2.476 362 R HA 0.401 4.741 4.340 0.000 0.000 0.305 362 R C -2.470 173.781 176.300 -0.080 0.000 0.965 362 R CA -1.678 54.339 56.100 -0.139 0.000 0.867 362 R CB 2.282 32.408 30.300 -0.291 0.000 1.176 362 R HN 0.249 nan 8.270 nan 0.000 0.447 363 P HA -0.037 nan 4.420 nan 0.000 0.265 363 P C -0.374 176.921 177.300 -0.008 0.000 1.193 363 P CA 0.036 63.131 63.100 -0.009 0.000 0.765 363 P CB 0.880 32.574 31.700 -0.010 0.000 0.823 364 A N 4.982 127.818 122.820 0.026 0.000 3.033 364 A HA 0.207 4.527 4.320 0.000 0.000 0.250 364 A C 0.766 178.307 177.584 -0.072 0.000 1.633 364 A CA -0.460 51.575 52.037 -0.003 0.000 1.290 364 A CB -1.362 17.679 19.000 0.068 0.000 1.048 364 A HN 0.494 nan 8.150 nan 0.000 0.648 365 I N 1.348 121.887 120.570 -0.052 0.000 2.471 365 I HA 0.023 4.193 4.170 0.000 0.000 0.286 365 I C 0.571 176.653 176.117 -0.059 0.000 1.079 365 I CA -0.314 60.952 61.300 -0.056 0.000 1.398 365 I CB 0.518 38.513 38.000 -0.010 0.000 1.403 365 I HN 0.400 nan 8.210 nan 0.000 0.530 366 N N 6.134 124.776 118.700 -0.096 0.000 2.411 366 N HA 0.090 4.830 4.740 0.000 0.000 0.259 366 N C 0.570 176.119 175.510 0.064 0.000 1.103 366 N CA -0.034 53.005 53.050 -0.019 0.000 0.954 366 N CB 1.735 40.206 38.487 -0.026 0.000 1.085 366 N HN 0.401 nan 8.380 nan 0.000 0.485 367 V N 3.879 123.829 119.914 0.060 0.000 2.488 367 V HA -0.034 4.086 4.120 0.000 0.000 0.246 367 V C 2.315 178.454 176.094 0.075 0.000 1.046 367 V CA 1.914 64.252 62.300 0.064 0.000 1.053 367 V CB -0.782 31.077 31.823 0.059 0.000 0.679 367 V HN 0.799 nan 8.190 nan 0.000 0.458 368 G N 0.010 108.857 108.800 0.079 0.000 2.440 368 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 368 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 368 G C 1.532 176.484 174.900 0.088 0.000 1.154 368 G CA 0.952 46.097 45.100 0.074 0.000 0.767 368 G HN 0.477 nan 8.290 nan 0.000 0.552 369 L N 0.540 121.847 121.223 0.140 0.000 2.354 369 L HA 0.170 4.510 4.340 0.000 0.000 0.212 369 L C 1.193 178.145 176.870 0.137 0.000 1.091 369 L CA -0.166 54.762 54.840 0.147 0.000 0.828 369 L CB -0.113 42.095 42.059 0.247 0.000 0.973 369 L HN 0.024 nan 8.230 nan 0.000 0.461 370 S N 0.201 116.000 115.700 0.166 0.000 2.585 370 S HA 0.404 4.874 4.470 0.000 0.000 0.273 370 S C -0.061 174.582 174.600 0.073 0.000 1.339 370 S CA -0.482 57.791 58.200 0.123 0.000 1.028 370 S CB 1.547 64.816 63.200 0.115 0.000 0.906 370 S HN 0.131 nan 8.310 nan 0.000 0.528 371 V N -0.880 119.068 119.914 0.056 0.000 3.226 371 V HA 0.913 5.033 4.120 0.000 0.000 0.304 371 V C -0.604 175.509 176.094 0.032 0.000 1.336 371 V CA -0.938 61.385 62.300 0.038 0.000 1.066 371 V CB 1.752 33.592 31.823 0.029 0.000 1.087 371 V HN 0.721 nan 8.190 nan 0.000 0.451 372 S N -0.556 115.158 115.700 0.024 0.000 2.557 372 S HA 0.584 5.054 4.470 0.000 0.000 0.291 372 S C 0.216 174.825 174.600 0.015 0.000 1.116 372 S CA -0.754 57.457 58.200 0.019 0.000 0.992 372 S CB 2.063 65.272 63.200 0.015 0.000 1.028 372 S HN 0.805 nan 8.310 nan 0.000 0.484 373 R N 2.915 123.423 120.500 0.014 0.000 2.317 373 R HA 0.185 4.525 4.340 0.000 0.000 0.208 373 R C 0.954 177.259 176.300 0.009 0.000 0.914 373 R CA 0.357 56.464 56.100 0.012 0.000 1.060 373 R CB 0.091 30.399 30.300 0.014 0.000 1.015 373 R HN 0.497 nan 8.270 nan 0.000 0.498 374 V N -0.145 119.773 119.914 0.007 0.000 3.125 374 V HA 0.149 4.269 4.120 0.000 0.000 0.249 374 V C 1.368 177.464 176.094 0.003 0.000 1.113 374 V CA 0.939 63.241 62.300 0.003 0.000 1.106 374 V CB 0.083 31.906 31.823 0.000 0.000 0.768 374 V HN 0.601 nan 8.190 nan 0.000 0.468 375 G N 1.233 110.035 108.800 0.004 0.000 2.578 375 G HA2 -0.419 3.541 3.960 0.000 0.000 0.275 375 G HA3 -0.419 3.541 3.960 0.000 0.000 0.275 375 G C 1.212 176.113 174.900 0.001 0.000 1.271 375 G CA 1.107 46.210 45.100 0.004 0.000 0.941 375 G HN 0.931 nan 8.290 nan 0.000 0.564 376 S N -0.013 115.688 115.700 0.002 0.000 2.423 376 S HA -0.002 4.468 4.470 0.000 0.000 0.238 376 S C 2.656 177.254 174.600 -0.003 0.000 1.028 376 S CA 2.396 60.596 58.200 0.001 0.000 1.000 376 S CB -0.622 62.578 63.200 0.002 0.000 0.797 376 S HN 2.222 nan 8.310 nan 0.000 0.487 377 A N 1.041 123.858 122.820 -0.004 0.000 2.076 377 A HA 0.346 4.666 4.320 0.000 0.000 0.220 377 A C 2.303 179.879 177.584 -0.013 0.000 1.160 377 A CA 1.499 53.532 52.037 -0.007 0.000 0.653 377 A CB -1.083 17.914 19.000 -0.005 0.000 0.801 377 A HN 1.062 nan 8.150 nan 0.000 0.455 378 A N -1.457 121.355 122.820 -0.014 0.000 2.275 378 A HA 0.290 4.610 4.320 0.000 0.000 0.212 378 A C 0.880 178.449 177.584 -0.024 0.000 1.201 378 A CA -0.065 51.958 52.037 -0.023 0.000 0.843 378 A CB 0.009 18.998 19.000 -0.019 0.000 0.873 378 A HN 0.613 nan 8.150 nan 0.000 0.492 379 Q N 0.479 120.271 119.800 -0.015 0.000 2.266 379 Q HA 0.429 4.769 4.340 0.000 0.000 0.261 379 Q C 0.146 176.141 176.000 -0.010 0.000 0.985 379 Q CA -0.427 55.370 55.803 -0.009 0.000 0.873 379 Q CB 1.509 30.247 28.738 -0.000 0.000 1.306 379 Q HN 0.470 nan 8.270 nan 0.000 0.447 380 T N -1.449 113.101 114.554 -0.007 0.000 2.795 380 T HA 0.012 4.362 4.350 0.000 0.000 0.314 380 T C 0.954 175.656 174.700 0.004 0.000 1.069 380 T CA -0.308 61.790 62.100 -0.003 0.000 1.071 380 T CB 0.751 69.620 68.868 0.003 0.000 0.988 380 T HN 0.721 nan 8.240 nan 0.000 0.543 381 R N 1.161 121.664 120.500 0.005 0.000 2.081 381 R HA -0.031 4.309 4.340 0.000 0.000 0.235 381 R C 2.591 178.902 176.300 0.019 0.000 1.131 381 R CA 1.910 58.016 56.100 0.010 0.000 0.960 381 R CB -1.256 29.049 30.300 0.009 0.000 0.856 381 R HN 0.835 nan 8.270 nan 0.000 0.436 382 A N 0.449 123.282 122.820 0.020 0.000 1.883 382 A HA -0.227 4.093 4.320 0.000 0.000 0.217 382 A C 2.167 179.775 177.584 0.040 0.000 1.186 382 A CA 1.988 54.044 52.037 0.031 0.000 0.624 382 A CB -0.643 18.372 19.000 0.024 0.000 0.822 382 A HN 0.518 nan 8.150 nan 0.000 0.444 383 M N -0.164 119.455 119.600 0.030 0.000 2.254 383 M HA -0.015 4.465 4.480 0.000 0.000 0.265 383 M C 1.891 178.207 176.300 0.027 0.000 1.066 383 M CA 2.125 57.444 55.300 0.032 0.000 1.123 383 M CB -0.393 32.221 32.600 0.024 0.000 1.388 383 M HN 0.412 nan 8.290 nan 0.000 0.425 384 K N -0.417 119.995 120.400 0.020 0.000 2.097 384 K HA -0.193 4.127 4.320 0.000 0.000 0.206 384 K C 1.941 178.552 176.600 0.017 0.000 1.049 384 K CA 1.630 57.926 56.287 0.015 0.000 0.933 384 K CB -0.182 32.324 32.500 0.010 0.000 0.717 384 K HN 0.553 nan 8.250 nan 0.000 0.442 385 Q N 0.149 119.965 119.800 0.028 0.000 2.181 385 Q HA -0.139 4.201 4.340 0.000 0.000 0.205 385 Q C 2.035 178.054 176.000 0.033 0.000 0.980 385 Q CA 1.851 57.675 55.803 0.034 0.000 0.862 385 Q CB 0.092 28.863 28.738 0.054 0.000 0.905 385 Q HN 0.392 nan 8.270 nan 0.000 0.429 386 V N -4.713 115.225 119.914 0.041 0.000 3.125 386 V HA 0.306 4.426 4.120 0.000 0.000 0.249 386 V C 1.523 177.617 176.094 0.001 0.000 1.113 386 V CA 0.950 63.267 62.300 0.028 0.000 1.106 386 V CB 0.227 32.096 31.823 0.076 0.000 0.768 386 V HN 0.157 nan 8.190 nan 0.000 0.468 387 A N 0.730 123.554 122.820 0.007 0.000 2.343 387 A HA 0.509 4.829 4.320 0.000 0.000 0.223 387 A C 2.073 179.655 177.584 -0.004 0.000 1.214 387 A CA 0.721 52.758 52.037 -0.000 0.000 0.900 387 A CB -0.535 18.470 19.000 0.008 0.000 0.942 387 A HN 0.599 nan 8.150 nan 0.000 0.507 388 G N 0.798 109.596 108.800 -0.003 0.000 2.505 388 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 388 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 388 G C 1.505 176.401 174.900 -0.006 0.000 1.145 388 G CA 2.094 47.192 45.100 -0.003 0.000 0.761 388 G HN 0.826 nan 8.290 nan 0.000 0.571 389 T N -3.024 111.522 114.554 -0.013 0.000 3.044 389 T HA 0.320 4.670 4.350 0.000 0.000 0.260 389 T C 2.033 176.725 174.700 -0.012 0.000 1.019 389 T CA 0.656 62.748 62.100 -0.012 0.000 0.921 389 T CB 0.142 68.999 68.868 -0.018 0.000 1.053 389 T HN 0.166 nan 8.240 nan 0.000 0.533 390 M N 1.328 120.919 119.600 -0.015 0.000 2.106 390 M HA -0.057 4.423 4.480 0.000 0.000 0.259 390 M C 2.340 178.641 176.300 0.000 0.000 1.068 390 M CA 1.728 57.018 55.300 -0.016 0.000 1.100 390 M CB -0.184 32.405 32.600 -0.018 0.000 1.351 390 M HN 0.156 nan 8.290 nan 0.000 0.404 391 K N 0.053 120.458 120.400 0.008 0.000 2.025 391 K HA -0.124 4.196 4.320 0.000 0.000 0.207 391 K C 1.830 178.445 176.600 0.025 0.000 1.049 391 K CA 1.431 57.730 56.287 0.019 0.000 0.933 391 K CB -0.201 32.310 32.500 0.019 0.000 0.714 391 K HN 0.420 nan 8.250 nan 0.000 0.438 392 L N 0.626 121.860 121.223 0.018 0.000 2.141 392 L HA -0.151 4.189 4.340 0.000 0.000 0.209 392 L C 2.229 179.114 176.870 0.026 0.000 1.094 392 L CA 1.135 55.987 54.840 0.019 0.000 0.763 392 L CB -0.342 41.723 42.059 0.010 0.000 0.908 392 L HN 0.262 nan 8.230 nan 0.000 0.437 393 E N 0.323 120.536 120.200 0.021 0.000 2.058 393 E HA -0.237 4.113 4.350 0.000 0.000 0.194 393 E C 2.349 178.994 176.600 0.074 0.000 0.997 393 E CA 1.202 57.620 56.400 0.029 0.000 0.801 393 E CB -0.113 29.587 29.700 -0.000 0.000 0.746 393 E HN 0.448 nan 8.360 nan 0.000 0.450 394 L N 0.268 121.536 121.223 0.075 0.000 2.093 394 L HA -0.153 4.187 4.340 0.000 0.000 0.208 394 L C 2.562 179.534 176.870 0.171 0.000 1.085 394 L CA 0.860 55.788 54.840 0.146 0.000 0.755 394 L CB -0.432 41.684 42.059 0.095 0.000 0.904 394 L HN 0.161 nan 8.230 nan 0.000 0.435 395 A N -0.897 121.978 122.820 0.092 0.000 1.898 395 A HA -0.209 4.111 4.320 0.000 0.000 0.216 395 A C 2.233 179.842 177.584 0.042 0.000 1.181 395 A CA 1.171 53.243 52.037 0.059 0.000 0.620 395 A CB -0.351 18.674 19.000 0.041 0.000 0.819 395 A HN 0.351 nan 8.150 nan 0.000 0.442 396 Q N -1.459 118.372 119.800 0.052 0.000 2.124 396 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 396 Q C 1.940 177.976 176.000 0.060 0.000 0.977 396 Q CA 1.913 57.740 55.803 0.039 0.000 0.850 396 Q CB -0.558 28.202 28.738 0.036 0.000 0.901 396 Q HN 0.901 nan 8.270 nan 0.000 0.429 397 Y N 1.281 121.577 120.300 -0.007 0.000 2.145 397 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 397 Y C 2.065 177.966 175.900 0.001 0.000 1.145 397 Y CA 1.691 59.787 58.100 -0.007 0.000 1.148 397 Y CB -0.203 38.249 38.460 -0.013 0.000 0.981 397 Y HN -0.041 nan 8.280 nan 0.000 0.507 398 R N 0.172 120.440 120.500 -0.386 0.000 2.148 398 R HA -0.121 4.219 4.340 0.000 0.000 0.227 398 R C 2.306 178.449 176.300 -0.261 0.000 1.103 398 R CA 1.094 56.909 56.100 -0.476 0.000 0.983 398 R CB -0.256 29.932 30.300 -0.186 0.000 0.874 398 R HN 0.392 nan 8.270 nan 0.000 0.451 399 E N 0.797 120.913 120.200 -0.140 0.000 2.072 399 E HA -0.112 4.238 4.350 0.000 0.000 0.190 399 E C 1.839 178.408 176.600 -0.053 0.000 0.982 399 E CA 1.097 57.455 56.400 -0.070 0.000 0.803 399 E CB 0.218 29.893 29.700 -0.041 0.000 0.755 399 E HN 0.106 nan 8.360 nan 0.000 0.453 400 V N 1.392 121.264 119.914 -0.071 0.000 2.453 400 V HA -0.185 3.936 4.120 0.000 0.000 0.247 400 V C 2.614 178.668 176.094 -0.066 0.000 1.048 400 V CA 1.497 63.794 62.300 -0.004 0.000 1.049 400 V CB -0.838 31.000 31.823 0.026 0.000 0.672 400 V HN 0.315 nan 8.190 nan 0.000 0.457 401 A N 0.304 122.994 122.820 -0.217 0.000 1.917 401 A HA -0.214 4.106 4.320 0.000 0.000 0.219 401 A C 2.428 179.904 177.584 -0.180 0.000 1.182 401 A CA 2.433 54.327 52.037 -0.237 0.000 0.633 401 A CB -0.819 17.919 19.000 -0.437 0.000 0.819 401 A HN 0.573 nan 8.150 nan 0.000 0.448 402 A N -1.404 121.330 122.820 -0.143 0.000 1.873 402 A HA -0.015 4.306 4.320 0.000 0.000 0.215 402 A C 2.077 179.585 177.584 -0.127 0.000 1.186 402 A CA 1.602 53.586 52.037 -0.088 0.000 0.616 402 A CB -0.733 18.254 19.000 -0.022 0.000 0.823 402 A HN 0.759 nan 8.150 nan 0.000 0.442 403 F N 0.894 120.710 119.950 -0.225 0.000 2.293 403 F HA 0.109 4.636 4.527 0.000 0.000 0.300 403 F C 2.015 177.437 175.800 -0.631 0.000 1.086 403 F CA 1.029 58.848 58.000 -0.302 0.000 1.375 403 F CB -0.075 38.849 39.000 -0.126 0.000 1.045 403 F HN 0.188 nan 8.300 nan 0.000 0.516 404 A N -0.151 122.355 122.820 -0.524 0.000 2.370 404 A HA 0.055 4.375 4.320 0.000 0.000 0.238 404 A C 1.964 179.212 177.584 -0.561 0.000 1.289 404 A CA 0.127 51.823 52.037 -0.567 0.000 0.885 404 A CB -0.799 18.064 19.000 -0.228 0.000 0.961 404 A HN 0.565 nan 8.150 nan 0.000 0.499 405 Q N -0.205 119.183 119.800 -0.686 0.000 2.172 405 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 405 Q C -0.195 175.654 176.000 -0.252 0.000 0.964 405 Q CA 0.827 56.410 55.803 -0.367 0.000 0.855 405 Q CB -0.136 28.486 28.738 -0.192 0.000 0.918 405 Q HN 0.807 nan 8.270 nan 0.000 0.444 406 F N 0.588 120.455 119.950 -0.138 0.000 2.678 406 F HA 0.363 4.890 4.527 0.000 0.000 0.358 406 F C 0.781 176.510 175.800 -0.119 0.000 1.256 406 F CA -0.668 57.258 58.000 -0.122 0.000 1.278 406 F CB -0.556 38.362 39.000 -0.136 0.000 1.681 406 F HN -0.166 nan 8.300 nan 0.000 0.661 407 G N 1.981 110.756 108.800 -0.041 0.000 2.363 407 G HA2 0.337 4.297 3.960 0.000 0.000 0.285 407 G HA3 0.337 4.297 3.960 0.000 0.000 0.285 407 G C -0.228 174.654 174.900 -0.029 0.000 1.084 407 G CA -0.192 44.869 45.100 -0.066 0.000 1.216 407 G HN 0.659 nan 8.290 nan 0.000 0.429 408 S N 1.261 116.938 115.700 -0.039 0.000 2.569 408 S HA 0.501 4.971 4.470 0.000 0.000 0.280 408 S C -0.645 173.942 174.600 -0.022 0.000 1.111 408 S CA -1.015 57.175 58.200 -0.016 0.000 0.887 408 S CB 1.699 64.901 63.200 0.003 0.000 1.095 408 S HN 0.694 nan 8.310 nan 0.000 0.476 409 D N 0.898 121.293 120.400 -0.009 0.000 4.969 409 D HA -0.045 4.595 4.640 0.000 0.000 0.168 409 D C -0.536 175.762 176.300 -0.003 0.000 1.078 409 D CA 0.735 54.732 54.000 -0.005 0.000 0.693 409 D CB -0.668 40.133 40.800 0.002 0.000 1.245 409 D HN 0.531 nan 8.370 nan 0.000 0.682 410 L N 1.275 122.496 121.223 -0.004 0.000 2.333 410 L HA 0.431 4.771 4.340 0.000 0.000 0.269 410 L C 0.476 177.352 176.870 0.010 0.000 1.010 410 L CA -1.515 53.327 54.840 0.003 0.000 0.818 410 L CB 1.409 43.465 42.059 -0.005 0.000 1.306 410 L HN 0.440 nan 8.230 nan 0.000 0.430 411 D N 0.783 121.194 120.400 0.018 0.000 2.371 411 D HA 0.194 4.835 4.640 0.000 0.000 0.242 411 D C 0.873 177.179 176.300 0.009 0.000 1.218 411 D CA -0.046 53.962 54.000 0.015 0.000 0.945 411 D CB 0.875 41.687 40.800 0.020 0.000 1.137 411 D HN 0.564 nan 8.370 nan 0.000 0.464 412 A N 0.364 123.187 122.820 0.005 0.000 1.969 412 A HA 0.116 4.436 4.320 0.000 0.000 0.218 412 A C 2.160 179.743 177.584 -0.001 0.000 1.169 412 A CA 1.891 53.928 52.037 -0.001 0.000 0.635 412 A CB -1.231 17.766 19.000 -0.005 0.000 0.810 412 A HN 0.687 nan 8.150 nan 0.000 0.445 413 A N 0.147 122.968 122.820 0.003 0.000 1.851 413 A HA -0.183 4.137 4.320 0.000 0.000 0.216 413 A C 2.508 180.098 177.584 0.011 0.000 1.195 413 A CA 2.945 54.983 52.037 0.003 0.000 0.622 413 A CB -1.571 17.433 19.000 0.006 0.000 0.831 413 A HN 0.782 nan 8.150 nan 0.000 0.444 414 T N -2.550 112.017 114.554 0.022 0.000 2.821 414 T HA -0.189 4.161 4.350 0.000 0.000 0.267 414 T C 1.971 176.691 174.700 0.033 0.000 1.046 414 T CA 1.551 63.672 62.100 0.035 0.000 1.139 414 T CB -0.412 68.484 68.868 0.047 0.000 0.871 414 T HN 0.551 nan 8.240 nan 0.000 0.454 415 Q N 0.400 120.211 119.800 0.018 0.000 2.135 415 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 415 Q C 2.522 178.524 176.000 0.004 0.000 0.981 415 Q CA 1.714 57.523 55.803 0.010 0.000 0.856 415 Q CB -0.164 28.574 28.738 0.001 0.000 0.902 415 Q HN 0.586 nan 8.270 nan 0.000 0.425 416 Q N 0.062 119.860 119.800 -0.005 0.000 2.123 416 Q HA -0.130 4.211 4.340 0.000 0.000 0.199 416 Q C 1.825 177.810 176.000 -0.025 0.000 0.966 416 Q CA 1.026 56.815 55.803 -0.024 0.000 0.845 416 Q CB -0.351 28.367 28.738 -0.032 0.000 0.907 416 Q HN 0.421 nan 8.270 nan 0.000 0.439 417 L N -0.115 121.111 121.223 0.005 0.000 1.989 417 L HA -0.137 4.203 4.340 0.000 0.000 0.211 417 L C 1.966 178.871 176.870 0.058 0.000 1.071 417 L CA 1.830 56.688 54.840 0.030 0.000 0.749 417 L CB -0.810 41.294 42.059 0.075 0.000 0.890 417 L HN 0.388 nan 8.230 nan 0.000 0.431 418 L N -1.071 120.232 121.223 0.133 0.000 1.989 418 L HA -0.237 4.103 4.340 0.000 0.000 0.211 418 L C 2.500 179.374 176.870 0.006 0.000 1.071 418 L CA 1.592 56.556 54.840 0.208 0.000 0.749 418 L CB -1.057 41.105 42.059 0.171 0.000 0.890 418 L HN 0.236 nan 8.230 nan 0.000 0.431 419 S N -0.484 115.201 115.700 -0.023 0.000 2.374 419 S HA -0.252 4.218 4.470 0.000 0.000 0.227 419 S C 2.057 176.576 174.600 -0.134 0.000 1.037 419 S CA 1.610 59.771 58.200 -0.066 0.000 1.024 419 S CB -0.311 62.857 63.200 -0.054 0.000 0.861 419 S HN 0.279 nan 8.310 nan 0.000 0.456 420 R N 1.474 121.878 120.500 -0.160 0.000 2.062 420 R HA 0.002 4.342 4.340 0.000 0.000 0.231 420 R C 2.387 178.475 176.300 -0.352 0.000 1.136 420 R CA 1.924 57.897 56.100 -0.212 0.000 0.948 420 R CB -1.400 28.795 30.300 -0.176 0.000 0.845 420 R HN 0.353 nan 8.270 nan 0.000 0.430 421 G N -0.102 108.331 108.800 -0.612 0.000 2.514 421 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 421 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 421 G C 1.479 175.787 174.900 -0.987 0.000 1.198 421 G CA 1.570 45.826 45.100 -1.407 0.000 0.780 421 G HN 0.258 nan 8.290 nan 0.000 0.565 422 V N 0.617 120.182 119.914 -0.582 0.000 2.380 422 V HA -0.240 3.880 4.120 0.000 0.000 0.251 422 V C 2.852 178.859 176.094 -0.145 0.000 1.063 422 V CA 2.333 64.535 62.300 -0.162 0.000 1.055 422 V CB -0.611 31.198 31.823 -0.024 0.000 0.657 422 V HN 0.313 nan 8.190 nan 0.000 0.455 423 R N -0.551 119.841 120.500 -0.179 0.000 2.075 423 R HA 0.106 4.446 4.340 0.000 0.000 0.226 423 R C 2.344 178.568 176.300 -0.126 0.000 1.114 423 R CA 0.925 56.947 56.100 -0.130 0.000 0.972 423 R CB -0.308 29.912 30.300 -0.133 0.000 0.869 423 R HN 0.398 nan 8.270 nan 0.000 0.437 424 L N 0.041 121.159 121.223 -0.174 0.000 2.046 424 L HA -0.181 4.159 4.340 0.000 0.000 0.208 424 L C 2.184 178.997 176.870 -0.096 0.000 1.077 424 L CA 1.394 56.152 54.840 -0.137 0.000 0.747 424 L CB -0.550 41.408 42.059 -0.169 0.000 0.896 424 L HN 0.251 nan 8.230 nan 0.000 0.432 425 T N -0.914 113.573 114.554 -0.112 0.000 2.720 425 T HA -0.173 4.177 4.350 0.000 0.000 0.268 425 T C 1.753 176.439 174.700 -0.024 0.000 1.037 425 T CA 1.160 63.234 62.100 -0.042 0.000 1.144 425 T CB -0.108 68.761 68.868 0.002 0.000 0.864 425 T HN 0.290 nan 8.240 nan 0.000 0.444 426 E N 0.888 121.069 120.200 -0.031 0.000 2.150 426 E HA 0.022 4.372 4.350 0.000 0.000 0.193 426 E C 2.172 178.767 176.600 -0.008 0.000 0.985 426 E CA 0.621 57.013 56.400 -0.014 0.000 0.814 426 E CB -0.303 29.390 29.700 -0.010 0.000 0.752 426 E HN 0.469 nan 8.360 nan 0.000 0.466 427 L N 0.239 121.453 121.223 -0.016 0.000 2.376 427 L HA -0.056 4.284 4.340 0.000 0.000 0.219 427 L C 2.158 179.028 176.870 -0.001 0.000 1.133 427 L CA 0.433 55.273 54.840 -0.001 0.000 0.816 427 L CB -0.063 41.992 42.059 -0.008 0.000 0.933 427 L HN 0.048 nan 8.230 nan 0.000 0.449 428 L N -0.931 120.286 121.223 -0.009 0.000 2.567 428 L HA 0.049 4.389 4.340 0.000 0.000 0.225 428 L C 0.772 177.635 176.870 -0.011 0.000 1.119 428 L CA 0.041 54.877 54.840 -0.007 0.000 0.871 428 L CB -0.135 41.920 42.059 -0.006 0.000 1.036 428 L HN 0.106 nan 8.230 nan 0.000 0.459 429 K N 1.475 121.866 120.400 -0.015 0.000 2.382 429 K HA 0.181 4.501 4.320 0.000 0.000 0.275 429 K C -0.143 176.442 176.600 -0.024 0.000 1.009 429 K CA 0.382 56.654 56.287 -0.026 0.000 0.970 429 K CB 0.729 33.213 32.500 -0.026 0.000 0.934 429 K HN 0.010 nan 8.250 nan 0.000 0.479 430 Q N 0.548 120.325 119.800 -0.038 0.000 2.403 430 Q HA 0.265 4.605 4.340 0.000 0.000 0.267 430 Q C -0.521 175.442 176.000 -0.061 0.000 0.991 430 Q CA -0.547 55.233 55.803 -0.038 0.000 0.906 430 Q CB 1.655 30.375 28.738 -0.030 0.000 1.422 430 Q HN 0.801 nan 8.270 nan 0.000 0.400 431 G N 1.440 110.205 108.800 -0.059 0.000 2.479 431 G HA2 0.121 4.081 3.960 0.000 0.000 0.275 431 G HA3 0.121 4.081 3.960 0.000 0.000 0.275 431 G C -0.581 174.240 174.900 -0.131 0.000 1.421 431 G CA 0.040 45.090 45.100 -0.083 0.000 1.059 431 G HN 0.589 nan 8.290 nan 0.000 0.535 432 Q N -2.629 117.048 119.800 -0.204 0.000 2.359 432 Q HA 0.432 4.772 4.340 0.000 0.000 0.275 432 Q C -0.490 175.322 176.000 -0.314 0.000 1.082 432 Q CA -0.907 54.633 55.803 -0.437 0.000 0.849 432 Q CB 1.354 29.581 28.738 -0.851 0.000 1.377 432 Q HN 0.611 nan 8.270 nan 0.000 0.452 433 Y N -1.229 119.072 120.300 0.002 0.000 4.656 433 Y HA -0.286 4.264 4.550 0.000 0.000 0.221 433 Y C -0.144 175.752 175.900 -0.007 0.000 1.045 433 Y CA 0.499 58.596 58.100 -0.004 0.000 1.926 433 Y CB -1.735 36.720 38.460 -0.007 0.000 1.618 433 Y HN 0.260 nan 8.280 nan 0.000 0.615 434 S N 0.575 116.317 115.700 0.070 0.000 2.128 434 S HA 0.246 4.716 4.470 0.000 0.000 0.157 434 S C -2.325 172.282 174.600 0.011 0.000 1.650 434 S CA -0.967 57.256 58.200 0.039 0.000 1.269 434 S CB 0.963 64.179 63.200 0.026 0.000 1.227 434 S HN 0.055 nan 8.310 nan 0.000 0.405 435 P HA 0.173 nan 4.420 nan 0.000 0.268 435 P C -0.525 176.771 177.300 -0.007 0.000 1.204 435 P CA -0.100 63.005 63.100 0.008 0.000 0.768 435 P CB 0.465 32.179 31.700 0.023 0.000 0.842 436 M N 2.041 121.636 119.600 -0.008 0.000 2.277 436 M HA 0.411 4.891 4.480 0.000 0.000 0.350 436 M C 0.756 177.044 176.300 -0.020 0.000 1.180 436 M CA -0.630 54.659 55.300 -0.018 0.000 1.103 436 M CB 1.326 33.920 32.600 -0.010 0.000 1.577 436 M HN 0.362 nan 8.290 nan 0.000 0.459 437 A N 2.111 124.906 122.820 -0.043 0.000 2.483 437 A HA 0.101 4.421 4.320 0.000 0.000 0.238 437 A C 1.002 178.579 177.584 -0.013 0.000 1.070 437 A CA -0.360 51.649 52.037 -0.047 0.000 0.770 437 A CB 0.027 18.981 19.000 -0.077 0.000 1.008 437 A HN 0.971 nan 8.150 nan 0.000 0.497 438 I N 1.344 121.922 120.570 0.012 0.000 2.118 438 I HA -0.268 3.902 4.170 0.000 0.000 0.241 438 I C 2.524 178.649 176.117 0.013 0.000 1.070 438 I CA 2.625 63.940 61.300 0.024 0.000 1.327 438 I CB -0.442 37.584 38.000 0.043 0.000 1.034 438 I HN 0.879 nan 8.210 nan 0.000 0.405 439 E N 0.937 121.137 120.200 -0.000 0.000 2.086 439 E HA -0.330 4.020 4.350 0.000 0.000 0.200 439 E C 1.828 178.423 176.600 -0.009 0.000 1.012 439 E CA 2.311 58.705 56.400 -0.011 0.000 0.812 439 E CB -1.076 28.606 29.700 -0.029 0.000 0.743 439 E HN 0.735 nan 8.360 nan 0.000 0.453 440 E N 0.800 120.989 120.200 -0.018 0.000 2.072 440 E HA -0.169 4.181 4.350 0.000 0.000 0.191 440 E C 2.417 179.035 176.600 0.030 0.000 0.985 440 E CA 1.152 57.544 56.400 -0.012 0.000 0.801 440 E CB -0.156 29.523 29.700 -0.036 0.000 0.750 440 E HN 0.428 nan 8.360 nan 0.000 0.452 441 Q N 0.394 120.210 119.800 0.025 0.000 2.096 441 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 441 Q C 2.403 178.440 176.000 0.061 0.000 0.982 441 Q CA 1.515 57.341 55.803 0.039 0.000 0.850 441 Q CB -0.064 28.692 28.738 0.030 0.000 0.901 441 Q HN 0.176 nan 8.270 nan 0.000 0.422 442 V N 0.783 120.732 119.914 0.058 0.000 2.427 442 V HA -0.256 3.864 4.120 0.000 0.000 0.248 442 V C 2.234 178.402 176.094 0.123 0.000 1.051 442 V CA 1.653 64.001 62.300 0.079 0.000 1.048 442 V CB -0.993 30.862 31.823 0.054 0.000 0.666 442 V HN 0.378 nan 8.190 nan 0.000 0.456 443 A N 0.876 123.761 122.820 0.109 0.000 1.858 443 A HA -0.160 4.160 4.320 0.000 0.000 0.216 443 A C 2.446 180.184 177.584 0.258 0.000 1.190 443 A CA 2.413 54.561 52.037 0.184 0.000 0.617 443 A CB -0.843 18.282 19.000 0.209 0.000 0.827 443 A HN 0.579 nan 8.150 nan 0.000 0.443 444 V N -0.965 119.075 119.914 0.209 0.000 2.261 444 V HA -0.228 3.892 4.120 0.000 0.000 0.246 444 V C 2.232 178.385 176.094 0.100 0.000 1.047 444 V CA 1.815 64.199 62.300 0.139 0.000 1.015 444 V CB -1.170 30.722 31.823 0.116 0.000 0.642 444 V HN 0.451 nan 8.190 nan 0.000 0.446 445 I N 0.035 120.663 120.570 0.096 0.000 2.151 445 I HA -0.293 3.877 4.170 0.000 0.000 0.243 445 I C 2.636 178.794 176.117 0.069 0.000 1.080 445 I CA 2.781 64.117 61.300 0.060 0.000 1.339 445 I CB -1.611 36.422 38.000 0.055 0.000 1.039 445 I HN 0.508 nan 8.210 nan 0.000 0.409 446 Y N 2.174 122.477 120.300 0.005 0.000 2.069 446 Y HA -0.327 4.223 4.550 0.000 0.000 0.278 446 Y C 2.712 178.620 175.900 0.014 0.000 1.175 446 Y CA 2.503 60.613 58.100 0.017 0.000 1.134 446 Y CB -0.322 38.171 38.460 0.054 0.000 0.965 446 Y HN 0.141 nan 8.280 nan 0.000 0.498 447 A N -0.016 122.938 122.820 0.223 0.000 1.978 447 A HA -0.114 4.206 4.320 0.000 0.000 0.220 447 A C 2.402 179.954 177.584 -0.053 0.000 1.170 447 A CA 1.780 53.895 52.037 0.130 0.000 0.636 447 A CB -1.663 17.323 19.000 -0.023 0.000 0.810 447 A HN 0.646 nan 8.150 nan 0.000 0.448 448 G N -0.304 108.447 108.800 -0.081 0.000 2.424 448 G HA2 -0.061 3.900 3.960 0.000 0.000 0.214 448 G HA3 -0.061 3.900 3.960 0.000 0.000 0.214 448 G C 1.621 176.399 174.900 -0.203 0.000 1.202 448 G CA 1.751 46.771 45.100 -0.133 0.000 0.793 448 G HN 0.986 nan 8.290 nan 0.000 0.534 449 V N -1.248 118.544 119.914 -0.203 0.000 2.626 449 V HA 0.074 4.194 4.120 0.000 0.000 0.252 449 V C 2.395 178.295 176.094 -0.323 0.000 1.067 449 V CA 1.407 63.574 62.300 -0.221 0.000 1.081 449 V CB -0.460 31.266 31.823 -0.162 0.000 0.686 449 V HN 0.123 nan 8.190 nan 0.000 0.468 450 R N 1.162 121.368 120.500 -0.489 0.000 2.307 450 R HA 0.239 4.580 4.340 0.000 0.000 0.199 450 R C 1.941 177.758 176.300 -0.805 0.000 1.000 450 R CA 0.784 56.468 56.100 -0.694 0.000 1.023 450 R CB -0.507 29.204 30.300 -0.983 0.000 0.908 450 R HN 0.909 nan 8.270 nan 0.000 0.473 451 G N 0.149 108.603 108.800 -0.577 0.000 2.175 451 G HA2 -0.324 3.636 3.960 0.000 0.000 0.244 451 G HA3 -0.324 3.636 3.960 0.000 0.000 0.244 451 G C 0.662 175.350 174.900 -0.353 0.000 0.982 451 G CA 0.243 45.092 45.100 -0.418 0.000 0.641 451 G HN 0.440 nan 8.290 nan 0.000 0.527 452 Y N 0.165 120.370 120.300 -0.158 0.000 2.483 452 Y HA 0.173 4.723 4.550 0.000 0.000 0.291 452 Y C 2.553 178.334 175.900 -0.198 0.000 1.143 452 Y CA 1.113 59.126 58.100 -0.145 0.000 1.289 452 Y CB 0.001 38.393 38.460 -0.113 0.000 0.983 452 Y HN 0.367 nan 8.280 nan 0.000 0.556 453 L N -0.688 120.459 121.223 -0.127 0.000 2.640 453 L HA 0.050 4.390 4.340 0.000 0.000 0.230 453 L C 0.900 177.677 176.870 -0.155 0.000 1.123 453 L CA -0.086 54.626 54.840 -0.212 0.000 0.900 453 L CB -0.062 41.830 42.059 -0.279 0.000 1.146 453 L HN 0.073 nan 8.230 nan 0.000 0.484 454 D N 1.059 121.382 120.400 -0.129 0.000 2.149 454 D HA -0.154 4.486 4.640 0.000 0.000 0.198 454 D C 1.848 178.099 176.300 -0.081 0.000 0.990 454 D CA 1.219 55.153 54.000 -0.110 0.000 0.839 454 D CB 0.179 40.913 40.800 -0.110 0.000 0.948 454 D HN 0.120 nan 8.370 nan 0.000 0.460 455 K N -0.119 120.239 120.400 -0.069 0.000 2.404 455 K HA 0.100 4.420 4.320 0.000 0.000 0.194 455 K C 0.609 177.182 176.600 -0.045 0.000 1.023 455 K CA -0.321 55.937 56.287 -0.047 0.000 1.094 455 K CB 0.281 32.763 32.500 -0.030 0.000 0.841 455 K HN 0.169 nan 8.250 nan 0.000 0.523 456 L N 1.986 123.166 121.223 -0.072 0.000 2.371 456 L HA 0.122 4.462 4.340 0.000 0.000 0.272 456 L C 0.328 177.179 176.870 -0.033 0.000 1.124 456 L CA -0.097 54.708 54.840 -0.058 0.000 0.816 456 L CB 0.706 42.684 42.059 -0.135 0.000 1.129 456 L HN 0.045 nan 8.230 nan 0.000 0.448 457 E N 5.770 125.972 120.200 0.004 0.000 2.465 457 E HA 0.001 4.351 4.350 0.000 0.000 0.260 457 E C -1.746 174.862 176.600 0.012 0.000 0.980 457 E CA -1.180 55.227 56.400 0.011 0.000 0.927 457 E CB 1.022 30.739 29.700 0.028 0.000 0.934 457 E HN 0.548 nan 8.360 nan 0.000 0.459 458 P HA -0.219 nan 4.420 nan 0.000 0.216 458 P C 1.230 178.544 177.300 0.023 0.000 1.150 458 P CA 1.606 64.706 63.100 0.000 0.000 0.843 458 P CB 0.094 31.793 31.700 -0.001 0.000 0.787 459 S N -1.453 114.268 115.700 0.034 0.000 2.555 459 S HA -0.038 4.432 4.470 0.000 0.000 0.230 459 S C 1.588 176.236 174.600 0.079 0.000 0.978 459 S CA 0.818 59.047 58.200 0.047 0.000 0.934 459 S CB -0.717 62.506 63.200 0.039 0.000 0.766 459 S HN 0.156 nan 8.310 nan 0.000 0.533 460 K N 0.174 120.638 120.400 0.107 0.000 2.354 460 K HA 0.339 4.659 4.320 0.000 0.000 0.194 460 K C 1.444 178.163 176.600 0.198 0.000 1.038 460 K CA -0.053 56.352 56.287 0.197 0.000 1.052 460 K CB 0.042 32.708 32.500 0.276 0.000 0.861 460 K HN 0.288 nan 8.250 nan 0.000 0.535 461 I N 1.375 122.009 120.570 0.108 0.000 2.113 461 I HA -0.330 3.841 4.170 0.000 0.000 0.242 461 I C 2.047 178.243 176.117 0.131 0.000 1.064 461 I CA 1.782 63.134 61.300 0.086 0.000 1.320 461 I CB -1.133 36.883 38.000 0.026 0.000 1.028 461 I HN 0.173 nan 8.210 nan 0.000 0.406 462 T N 0.517 115.130 114.554 0.099 0.000 2.684 462 T HA -0.244 4.106 4.350 0.000 0.000 0.267 462 T C 2.015 176.776 174.700 0.101 0.000 1.036 462 T CA 1.859 64.008 62.100 0.083 0.000 1.148 462 T CB -0.167 68.734 68.868 0.055 0.000 0.863 462 T HN 0.276 nan 8.240 nan 0.000 0.436 463 K N -0.249 120.243 120.400 0.153 0.000 2.063 463 K HA -0.116 4.204 4.320 0.000 0.000 0.208 463 K C 2.055 178.738 176.600 0.139 0.000 1.048 463 K CA 1.349 57.760 56.287 0.207 0.000 0.928 463 K CB -0.321 32.378 32.500 0.331 0.000 0.713 463 K HN 0.354 nan 8.250 nan 0.000 0.442 464 F N 2.042 121.896 119.950 -0.160 0.000 2.102 464 F HA -0.194 4.333 4.527 0.000 0.000 0.298 464 F C 2.237 177.920 175.800 -0.195 0.000 1.105 464 F CA 2.075 59.731 58.000 -0.573 0.000 1.239 464 F CB -0.345 38.295 39.000 -0.600 0.000 0.991 464 F HN 0.177 nan 8.300 nan 0.000 0.474 465 E N 0.156 120.320 120.200 -0.061 0.000 2.097 465 E HA -0.280 4.070 4.350 0.000 0.000 0.196 465 E C 1.891 178.423 176.600 -0.114 0.000 1.000 465 E CA 1.747 58.104 56.400 -0.071 0.000 0.804 465 E CB -0.261 29.468 29.700 0.050 0.000 0.740 465 E HN 0.464 nan 8.360 nan 0.000 0.454 466 N N 0.351 119.010 118.700 -0.069 0.000 2.188 466 N HA -0.117 4.623 4.740 0.000 0.000 0.184 466 N C 1.687 177.155 175.510 -0.071 0.000 1.018 466 N CA 1.181 54.204 53.050 -0.045 0.000 0.858 466 N CB -0.369 38.123 38.487 0.008 0.000 0.989 466 N HN 0.257 nan 8.380 nan 0.000 0.426 467 A N 1.164 123.940 122.820 -0.073 0.000 1.858 467 A HA -0.127 4.193 4.320 0.000 0.000 0.216 467 A C 2.117 179.559 177.584 -0.237 0.000 1.190 467 A CA 1.013 53.061 52.037 0.019 0.000 0.617 467 A CB -1.092 18.046 19.000 0.229 0.000 0.827 467 A HN 0.264 nan 8.150 nan 0.000 0.443 468 F N 0.180 119.659 119.950 -0.785 0.000 2.095 468 F HA -0.191 4.336 4.527 0.000 0.000 0.298 468 F C 1.865 177.316 175.800 -0.582 0.000 1.104 468 F CA 1.863 59.197 58.000 -1.109 0.000 1.232 468 F CB -0.457 37.782 39.000 -1.268 0.000 0.987 468 F HN 0.176 nan 8.300 nan 0.000 0.475 469 L N 0.807 121.778 121.223 -0.421 0.000 1.970 469 L HA -0.249 4.091 4.340 0.000 0.000 0.212 469 L C 2.924 179.591 176.870 -0.339 0.000 1.071 469 L CA 2.451 57.073 54.840 -0.363 0.000 0.751 469 L CB -1.378 40.595 42.059 -0.143 0.000 0.889 469 L HN 0.420 nan 8.230 nan 0.000 0.432 470 S N -2.384 113.189 115.700 -0.210 0.000 2.465 470 S HA -0.276 4.194 4.470 0.000 0.000 0.241 470 S C 1.962 176.483 174.600 -0.132 0.000 1.000 470 S CA 1.240 59.360 58.200 -0.133 0.000 0.964 470 S CB -0.841 62.329 63.200 -0.050 0.000 0.763 470 S HN 0.694 nan 8.310 nan 0.000 0.512 471 H N 2.252 121.111 119.070 -0.351 0.000 2.284 471 H HA 0.055 4.611 4.556 0.000 0.000 0.304 471 H C 2.202 177.349 175.328 -0.302 0.000 1.069 471 H CA 2.216 58.070 56.048 -0.323 0.000 1.327 471 H CB -0.593 28.826 29.762 -0.573 0.000 1.387 471 H HN 0.282 nan 8.280 nan 0.000 0.498 472 V N -0.698 118.854 119.914 -0.602 0.000 2.594 472 V HA -0.131 3.989 4.120 0.000 0.000 0.253 472 V C 2.317 178.225 176.094 -0.309 0.000 1.069 472 V CA 1.876 63.879 62.300 -0.496 0.000 1.082 472 V CB -0.910 30.537 31.823 -0.626 0.000 0.680 472 V HN 0.429 nan 8.190 nan 0.000 0.469 473 I N 2.026 122.429 120.570 -0.280 0.000 2.315 473 I HA -0.161 4.009 4.170 0.000 0.000 0.248 473 I C 2.785 178.802 176.117 -0.167 0.000 1.117 473 I CA 1.815 63.002 61.300 -0.189 0.000 1.404 473 I CB -0.257 37.650 38.000 -0.154 0.000 1.071 473 I HN 0.588 nan 8.210 nan 0.000 0.419 474 S N -0.372 115.217 115.700 -0.185 0.000 2.371 474 S HA -0.114 4.356 4.470 0.000 0.000 0.219 474 S C 1.956 176.428 174.600 -0.214 0.000 1.040 474 S CA 0.279 58.384 58.200 -0.159 0.000 0.958 474 S CB -0.295 62.838 63.200 -0.111 0.000 0.860 474 S HN 0.268 nan 8.310 nan 0.000 0.487 475 Q N 0.649 120.253 119.800 -0.328 0.000 2.187 475 Q HA 0.141 4.481 4.340 0.000 0.000 0.199 475 Q C 0.094 175.710 176.000 -0.640 0.000 0.957 475 Q CA 1.122 56.638 55.803 -0.478 0.000 0.857 475 Q CB 0.094 28.438 28.738 -0.656 0.000 0.929 475 Q HN 0.819 nan 8.270 nan 0.000 0.453 476 H N -1.209 117.685 119.070 -0.294 0.000 2.551 476 H HA 0.185 4.741 4.556 0.000 0.000 0.238 476 H C 0.102 175.320 175.328 -0.183 0.000 1.345 476 H CA -0.221 55.694 56.048 -0.221 0.000 1.105 476 H CB 0.690 30.306 29.762 -0.243 0.000 1.805 476 H HN 0.027 nan 8.280 nan 0.000 0.553 477 Q N 1.020 120.760 119.800 -0.100 0.000 2.364 477 Q HA 0.011 4.351 4.340 0.000 0.000 0.207 477 Q C 1.906 177.869 176.000 -0.061 0.000 0.970 477 Q CA 1.295 57.047 55.803 -0.086 0.000 0.888 477 Q CB 0.058 28.741 28.738 -0.093 0.000 0.951 477 Q HN 0.634 nan 8.270 nan 0.000 0.469 478 A N -0.122 122.668 122.820 -0.050 0.000 1.929 478 A HA -0.063 4.257 4.320 0.000 0.000 0.216 478 A C 1.908 179.479 177.584 -0.022 0.000 1.176 478 A CA 0.946 52.963 52.037 -0.034 0.000 0.628 478 A CB -0.546 18.436 19.000 -0.031 0.000 0.816 478 A HN 0.464 nan 8.150 nan 0.000 0.444 479 L N -0.228 120.990 121.223 -0.007 0.000 2.027 479 L HA -0.078 4.262 4.340 0.000 0.000 0.206 479 L C 2.372 179.211 176.870 -0.051 0.000 1.074 479 L CA 1.589 56.412 54.840 -0.028 0.000 0.745 479 L CB -0.654 41.378 42.059 -0.044 0.000 0.898 479 L HN 0.423 nan 8.230 nan 0.000 0.433 480 L N -0.127 121.059 121.223 -0.060 0.000 2.046 480 L HA -0.178 4.162 4.340 0.000 0.000 0.208 480 L C 3.035 179.875 176.870 -0.050 0.000 1.077 480 L CA 1.287 56.088 54.840 -0.066 0.000 0.747 480 L CB -0.998 41.011 42.059 -0.083 0.000 0.896 480 L HN 0.374 nan 8.230 nan 0.000 0.432 481 S N 0.624 116.296 115.700 -0.047 0.000 2.365 481 S HA -0.303 4.167 4.470 0.000 0.000 0.225 481 S C 2.152 176.734 174.600 -0.029 0.000 1.039 481 S CA 2.290 60.467 58.200 -0.038 0.000 1.033 481 S CB -0.358 nan 63.200 nan 0.000 0.887 481 S HN 0.159 nan 8.310 nan 0.000 0.447 482 K N 0.712 121.095 120.400 -0.028 0.000 2.057 482 K HA 0.158 4.478 4.320 0.000 0.000 0.206 482 K C 1.750 178.338 176.600 -0.020 0.000 1.050 482 K CA 1.013 57.287 56.287 -0.022 0.000 0.935 482 K CB -0.409 32.078 32.500 -0.021 0.000 0.715 482 K HN 0.564 nan 8.250 nan 0.000 0.439 483 I N 0.219 120.773 120.570 -0.027 0.000 2.226 483 I HA -0.270 3.900 4.170 0.000 0.000 0.245 483 I C 2.608 178.717 176.117 -0.013 0.000 1.100 483 I CA 1.279 62.566 61.300 -0.022 0.000 1.374 483 I CB -0.250 37.729 38.000 -0.034 0.000 1.057 483 I HN 0.205 nan 8.210 nan 0.000 0.413 484 R N 0.589 121.080 120.500 -0.016 0.000 2.075 484 R HA -0.138 4.202 4.340 0.000 0.000 0.232 484 R C 2.205 178.504 176.300 -0.002 0.000 1.126 484 R CA 2.052 58.148 56.100 -0.007 0.000 0.963 484 R CB -0.238 30.053 30.300 -0.014 0.000 0.858 484 R HN 0.288 nan 8.270 nan 0.000 0.435 485 T N 0.946 115.496 114.554 -0.007 0.000 2.732 485 T HA -0.079 4.271 4.350 0.000 0.000 0.261 485 T C 1.141 175.840 174.700 -0.003 0.000 1.040 485 T CA 1.415 63.512 62.100 -0.005 0.000 1.145 485 T CB -0.381 68.482 68.868 -0.008 0.000 0.866 485 T HN 0.293 nan 8.240 nan 0.000 0.427 486 D N 0.979 121.377 120.400 -0.004 0.000 2.178 486 D HA 0.073 4.713 4.640 0.000 0.000 0.201 486 D C 1.802 178.101 176.300 -0.000 0.000 0.980 486 D CA 1.277 55.275 54.000 -0.002 0.000 0.842 486 D CB -0.744 40.054 40.800 -0.002 0.000 0.948 486 D HN 0.564 nan 8.370 nan 0.000 0.472 487 G N 0.844 109.644 108.800 0.000 0.000 2.153 487 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 487 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 487 G C 0.231 175.135 174.900 0.006 0.000 0.994 487 G CA 0.970 46.071 45.100 0.003 0.000 0.698 487 G HN 0.601 nan 8.290 nan 0.000 0.521 488 K N -1.406 118.997 120.400 0.006 0.000 2.533 488 K HA 0.769 5.089 4.320 0.000 0.000 0.284 488 K C -0.858 175.749 176.600 0.011 0.000 1.025 488 K CA -1.435 54.859 56.287 0.013 0.000 0.900 488 K CB 1.244 33.752 32.500 0.013 0.000 1.519 488 K HN 0.130 nan 8.250 nan 0.000 0.432 489 I N 2.975 123.559 120.570 0.024 0.000 2.347 489 I HA 0.117 4.287 4.170 0.000 0.000 0.283 489 I C 0.162 176.297 176.117 0.030 0.000 1.058 489 I CA -0.641 60.672 61.300 0.023 0.000 1.202 489 I CB 1.364 39.398 38.000 0.056 0.000 1.386 489 I HN 0.763 nan 8.210 nan 0.000 0.475 490 S N 3.403 119.112 115.700 0.016 0.000 2.600 490 S HA 0.154 4.624 4.470 0.000 0.000 0.265 490 S C 1.033 175.650 174.600 0.027 0.000 1.325 490 S CA -0.471 57.741 58.200 0.019 0.000 1.002 490 S CB 1.139 64.345 63.200 0.010 0.000 0.921 490 S HN 0.640 nan 8.310 nan 0.000 0.554 491 E N 0.361 120.578 120.200 0.029 0.000 2.233 491 E HA -0.253 4.097 4.350 0.000 0.000 0.199 491 E C 1.850 178.468 176.600 0.029 0.000 1.004 491 E CA 1.668 58.089 56.400 0.034 0.000 0.819 491 E CB -0.086 29.632 29.700 0.029 0.000 0.738 491 E HN 0.859 nan 8.360 nan 0.000 0.478 492 E N 0.014 120.225 120.200 0.018 0.000 2.033 492 E HA -0.109 4.241 4.350 0.000 0.000 0.189 492 E C 2.060 178.661 176.600 0.000 0.000 0.979 492 E CA 1.128 57.534 56.400 0.011 0.000 0.802 492 E CB 0.168 29.871 29.700 0.006 0.000 0.763 492 E HN 0.021 nan 8.360 nan 0.000 0.449 493 S N 1.089 116.783 115.700 -0.010 0.000 2.370 493 S HA -0.201 4.269 4.470 0.000 0.000 0.226 493 S C 1.611 176.177 174.600 -0.057 0.000 1.033 493 S CA 1.244 59.419 58.200 -0.041 0.000 1.011 493 S CB -0.448 62.724 63.200 -0.048 0.000 0.852 493 S HN 0.364 nan 8.310 nan 0.000 0.457 494 D N 1.552 121.950 120.400 -0.003 0.000 2.126 494 D HA -0.164 4.476 4.640 0.000 0.000 0.190 494 D C 2.137 178.478 176.300 0.068 0.000 1.001 494 D CA 1.540 55.579 54.000 0.065 0.000 0.841 494 D CB -0.286 40.592 40.800 0.130 0.000 0.949 494 D HN 0.338 nan 8.370 nan 0.000 0.446 495 A N 0.868 123.716 122.820 0.048 0.000 1.873 495 A HA -0.244 4.076 4.320 0.000 0.000 0.218 495 A C 2.238 179.824 177.584 0.004 0.000 1.193 495 A CA 2.239 54.299 52.037 0.037 0.000 0.629 495 A CB -0.594 18.423 19.000 0.030 0.000 0.826 495 A HN 0.230 nan 8.150 nan 0.000 0.447 496 K N -0.625 119.761 120.400 -0.022 0.000 2.063 496 K HA -0.048 4.272 4.320 0.000 0.000 0.208 496 K C 1.890 178.423 176.600 -0.112 0.000 1.048 496 K CA 1.366 57.620 56.287 -0.054 0.000 0.928 496 K CB -0.358 32.112 32.500 -0.051 0.000 0.713 496 K HN 0.486 nan 8.250 nan 0.000 0.442 497 L N 0.849 121.978 121.223 -0.157 0.000 2.017 497 L HA -0.235 4.106 4.340 0.000 0.000 0.208 497 L C 2.543 179.350 176.870 -0.105 0.000 1.073 497 L CA 1.433 56.121 54.840 -0.253 0.000 0.745 497 L CB -0.353 41.287 42.059 -0.699 0.000 0.894 497 L HN 0.172 nan 8.230 nan 0.000 0.432 498 K N 0.209 120.613 120.400 0.007 0.000 2.009 498 K HA -0.280 4.040 4.320 0.000 0.000 0.210 498 K C 2.093 178.600 176.600 -0.155 0.000 1.049 498 K CA 1.946 58.205 56.287 -0.047 0.000 0.929 498 K CB -0.150 32.393 32.500 0.072 0.000 0.714 498 K HN 0.239 nan 8.250 nan 0.000 0.440 499 E N 0.497 120.660 120.200 -0.062 0.000 2.070 499 E HA -0.229 4.121 4.350 0.000 0.000 0.197 499 E C 2.039 178.639 176.600 -0.001 0.000 1.004 499 E CA 1.685 58.066 56.400 -0.030 0.000 0.805 499 E CB -0.120 29.580 29.700 -0.000 0.000 0.744 499 E HN 0.379 nan 8.360 nan 0.000 0.451 500 I N 0.637 121.204 120.570 -0.006 0.000 2.090 500 I HA -0.282 3.888 4.170 0.000 0.000 0.236 500 I C 2.734 178.963 176.117 0.186 0.000 1.064 500 I CA 1.473 62.815 61.300 0.070 0.000 1.324 500 I CB -0.632 37.331 38.000 -0.061 0.000 1.044 500 I HN 0.173 nan 8.210 nan 0.000 0.399 501 V N -0.221 119.778 119.914 0.141 0.000 2.332 501 V HA -0.262 3.858 4.120 0.000 0.000 0.248 501 V C 2.489 178.639 176.094 0.093 0.000 1.055 501 V CA 2.407 64.790 62.300 0.138 0.000 1.038 501 V CB -1.705 30.078 31.823 -0.067 0.000 0.651 501 V HN 0.632 nan 8.190 nan 0.000 0.450 502 T N -0.160 114.344 114.554 -0.083 0.000 2.652 502 T HA -0.214 4.136 4.350 0.000 0.000 0.267 502 T C 1.817 176.553 174.700 0.060 0.000 1.039 502 T CA 1.911 63.974 62.100 -0.062 0.000 1.153 502 T CB -0.900 67.894 68.868 -0.124 0.000 0.863 502 T HN 0.557 nan 8.240 nan 0.000 0.428 503 N N 0.528 119.280 118.700 0.087 0.000 2.331 503 N HA 0.063 4.804 4.740 0.000 0.000 0.180 503 N C 1.487 177.086 175.510 0.148 0.000 1.019 503 N CA 0.650 53.760 53.050 0.101 0.000 0.881 503 N CB -0.463 38.079 38.487 0.091 0.000 0.972 503 N HN 0.443 nan 8.380 nan 0.000 0.435 504 F N 1.892 121.902 119.950 0.100 0.000 2.128 504 F HA 0.038 4.565 4.527 0.000 0.000 0.295 504 F C 2.256 178.210 175.800 0.257 0.000 1.100 504 F CA 0.619 58.697 58.000 0.130 0.000 1.260 504 F CB -0.222 38.869 39.000 0.152 0.000 1.009 504 F HN -0.088 nan 8.300 nan 0.000 0.476 505 L N 0.103 121.635 121.223 0.514 0.000 2.013 505 L HA -0.272 4.068 4.340 0.000 0.000 0.212 505 L C 2.499 179.511 176.870 0.236 0.000 1.073 505 L CA 1.972 57.046 54.840 0.391 0.000 0.753 505 L CB -1.044 41.070 42.059 0.093 0.000 0.890 505 L HN 0.327 nan 8.230 nan 0.000 0.432 506 A N -0.278 122.620 122.820 0.130 0.000 1.877 506 A HA -0.150 4.170 4.320 0.000 0.000 0.216 506 A C 2.331 179.930 177.584 0.025 0.000 1.186 506 A CA 1.670 53.745 52.037 0.064 0.000 0.620 506 A CB -1.326 17.697 19.000 0.038 0.000 0.822 506 A HN 0.519 nan 8.150 nan 0.000 0.443 507 G N -1.289 107.495 108.800 -0.026 0.000 2.440 507 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 507 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 507 G C 1.473 176.305 174.900 -0.113 0.000 1.154 507 G CA 1.200 46.231 45.100 -0.116 0.000 0.767 507 G HN 0.488 nan 8.290 nan 0.000 0.552 508 F N 1.308 121.115 119.950 -0.237 0.000 2.161 508 F HA -0.005 4.522 4.527 0.000 0.000 0.300 508 F C 2.286 178.069 175.800 -0.028 0.000 1.089 508 F CA 1.671 59.602 58.000 -0.116 0.000 1.282 508 F CB 0.136 39.195 39.000 0.099 0.000 1.010 508 F HN 0.211 nan 8.300 nan 0.000 0.485 509 E N 0.454 120.665 120.200 0.019 0.000 2.419 509 E HA 0.250 4.600 4.350 0.000 0.000 0.190 509 E C 0.696 177.250 176.600 -0.076 0.000 1.040 509 E CA -0.156 56.215 56.400 -0.048 0.000 0.900 509 E CB 0.027 29.763 29.700 0.060 0.000 1.054 509 E HN 0.366 nan 8.360 nan 0.000 0.462 510 A N 0.000 122.761 122.820 -0.099 0.000 2.254 510 A HA 0.000 4.320 4.320 0.000 0.000 0.244 510 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 510 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 510 A HN 0.000 nan 8.150 nan 0.000 0.486