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 1bpe_1_A DATA FIRST_RESID 12 DATA SEQUENCE NGGITDMLVE LANFXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXGAEAKK DATA SEQUENCE LPXXXXXXXE KIDEFLATGK LRKLEKIRRD DTSSSINFLT RVTGIGPSAA DATA SEQUENCE RKLVDEGIKT LEDLRKNEDK LNHHQRIGLK YFEDFEKRIP REEMLQMQDI DATA SEQUENCE VLNEVKKLDP EYIATVCGSF RRGAESSGDM DVLLTHPNFT SESSKQPKLL DATA SEQUENCE HRVVEQLQKV RFITDTLSKG ETKFMGVCQL PSENXXXEYP HRRIDIRLIP DATA SEQUENCE KDQYYCGVLY FTGSDIFNKN MRAHALEKGF TINEYTIRPL GVTGVAGEPL DATA SEQUENCE PVDSEQDIFD YIQWRYREPK DRSE 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.517 175.510 0.011 0.000 1.280 12 N CA 0.000 53.055 53.050 0.008 0.000 0.885 12 N CB 0.000 38.491 38.487 0.007 0.000 1.341 13 G N -0.648 108.158 108.800 0.010 0.000 2.450 13 G HA2 0.121 4.103 3.960 0.036 0.000 0.220 13 G HA3 0.121 4.103 3.960 0.036 0.000 0.220 13 G C 1.789 176.698 174.900 0.015 0.000 1.130 13 G CA 2.357 47.464 45.100 0.012 0.000 0.760 13 G HN 1.620 nan 8.290 nan 0.000 0.557 14 G N 0.966 109.774 108.800 0.014 0.000 2.440 14 G HA2 0.012 3.994 3.960 0.036 0.000 0.218 14 G HA3 0.012 3.994 3.960 0.036 0.000 0.218 14 G C 1.686 176.599 174.900 0.021 0.000 1.154 14 G CA 1.723 46.833 45.100 0.016 0.000 0.767 14 G HN 0.783 nan 8.290 nan 0.000 0.552 15 I N 0.124 120.705 120.570 0.020 0.000 3.603 15 I HA 0.606 4.798 4.170 0.036 0.000 0.297 15 I C 2.745 178.882 176.117 0.033 0.000 1.269 15 I CA 2.018 63.333 61.300 0.025 0.000 1.361 15 I CB -1.543 36.468 38.000 0.017 0.000 1.063 15 I HN 0.344 nan 8.210 nan 0.000 0.448 16 T N -0.379 114.193 114.554 0.028 0.000 3.014 16 T HA 0.126 4.498 4.350 0.036 0.000 0.263 16 T C 1.844 176.565 174.700 0.035 0.000 1.078 16 T CA 1.879 63.996 62.100 0.028 0.000 1.135 16 T CB -0.764 68.116 68.868 0.020 0.000 0.895 16 T HN 0.680 nan 8.240 nan 0.000 0.480 17 D N 0.417 120.840 120.400 0.038 0.000 2.137 17 D HA 0.260 4.922 4.640 0.036 0.000 0.202 17 D C 2.503 178.846 176.300 0.071 0.000 0.970 17 D CA 2.385 56.411 54.000 0.043 0.000 0.837 17 D CB -0.935 39.887 40.800 0.037 0.000 0.981 17 D HN 0.583 nan 8.370 nan 0.000 0.475 18 M N 0.458 120.118 119.600 0.100 0.000 2.279 18 M HA 0.375 4.877 4.480 0.036 0.000 0.264 18 M C 2.979 179.413 176.300 0.222 0.000 1.062 18 M CA 2.257 57.671 55.300 0.190 0.000 1.099 18 M CB -1.912 30.785 32.600 0.162 0.000 1.394 18 M HN 0.975 nan 8.290 nan 0.000 0.426 19 L N 0.029 121.329 121.223 0.129 0.000 1.943 19 L HA 0.196 4.558 4.340 0.036 0.000 0.215 19 L C 3.006 179.899 176.870 0.039 0.000 1.074 19 L CA 3.248 58.144 54.840 0.094 0.000 0.759 19 L CB -2.101 39.993 42.059 0.058 0.000 0.888 19 L HN 1.023 nan 8.230 nan 0.000 0.433 20 V N -0.328 119.597 119.914 0.020 0.000 2.527 20 V HA -0.192 3.950 4.120 0.036 0.000 0.255 20 V C 2.549 178.610 176.094 -0.054 0.000 1.081 20 V CA 3.940 66.233 62.300 -0.013 0.000 1.092 20 V CB -1.628 30.192 31.823 -0.005 0.000 0.673 20 V HN 0.886 nan 8.190 nan 0.000 0.470 21 E N -0.307 119.860 120.200 -0.055 0.000 2.208 21 E HA 0.174 4.545 4.350 0.036 0.000 0.193 21 E C 2.215 178.538 176.600 -0.461 0.000 0.988 21 E CA 2.069 58.376 56.400 -0.156 0.000 0.828 21 E CB -0.891 28.794 29.700 -0.025 0.000 0.763 21 E HN 1.378 nan 8.360 nan 0.000 0.478 22 L N 0.290 121.196 121.223 -0.528 0.000 2.068 22 L HA 0.582 4.943 4.340 0.036 0.000 0.204 22 L C 3.074 179.740 176.870 -0.341 0.000 1.076 22 L CA 2.160 56.556 54.840 -0.738 0.000 0.753 22 L CB -1.505 40.408 42.059 -0.244 0.000 0.910 22 L HN 0.644 nan 8.230 nan 0.000 0.439 23 A N 0.402 123.115 122.820 -0.179 0.000 1.933 23 A HA -0.163 4.179 4.320 0.036 0.000 0.218 23 A C 2.380 179.896 177.584 -0.113 0.000 1.175 23 A CA 2.404 54.378 52.037 -0.104 0.000 0.628 23 A CB -1.624 17.340 19.000 -0.059 0.000 0.814 23 A HN 1.022 nan 8.150 nan 0.000 0.444 24 N N -0.859 117.757 118.700 -0.139 0.000 2.084 24 N HA 0.154 4.916 4.740 0.036 0.000 0.190 24 N C 1.247 176.677 175.510 -0.133 0.000 1.030 24 N CA 1.779 54.759 53.050 -0.117 0.000 0.849 24 N CB -1.091 37.325 38.487 -0.118 0.000 1.012 24 N HN 0.836 nan 8.380 nan 0.000 0.423 57 A N 0.852 123.676 122.820 0.006 0.000 1.843 57 A HA 0.425 4.767 4.320 0.036 0.000 0.213 57 A C 2.098 179.686 177.584 0.006 0.000 1.202 57 A CA 2.621 54.662 52.037 0.007 0.000 0.607 57 A CB -0.739 18.264 19.000 0.004 0.000 0.847 57 A HN 1.005 nan 8.150 nan 0.000 0.445 58 E N -0.481 119.720 120.200 0.002 0.000 2.502 58 E HA 0.478 4.850 4.350 0.036 0.000 0.194 58 E C 1.632 178.234 176.600 0.003 0.000 1.062 58 E CA 1.130 57.530 56.400 -0.000 0.000 0.867 58 E CB -0.672 29.025 29.700 -0.005 0.000 0.888 58 E HN 0.830 nan 8.360 nan 0.000 0.510 59 A N 0.461 123.284 122.820 0.005 0.000 1.924 59 A HA 0.348 4.690 4.320 0.036 0.000 0.211 59 A C 2.549 180.140 177.584 0.011 0.000 1.198 59 A CA 1.653 53.694 52.037 0.007 0.000 0.657 59 A CB -0.284 18.720 19.000 0.006 0.000 0.852 59 A HN 0.601 nan 8.150 nan 0.000 0.454 60 K N -0.153 120.255 120.400 0.013 0.000 2.432 60 K HA 0.153 4.495 4.320 0.036 0.000 0.196 60 K C 2.122 178.736 176.600 0.023 0.000 1.038 60 K CA 1.803 58.100 56.287 0.017 0.000 0.986 60 K CB -1.336 31.174 32.500 0.017 0.000 0.782 60 K HN 0.683 nan 8.250 nan 0.000 0.485 61 K N 0.152 120.564 120.400 0.021 0.000 1.973 61 K HA 0.265 4.607 4.320 0.036 0.000 0.212 61 K C 2.711 179.325 176.600 0.025 0.000 1.047 61 K CA 1.951 58.252 56.287 0.024 0.000 0.937 61 K CB -1.725 30.782 32.500 0.011 0.000 0.721 61 K HN 0.888 nan 8.250 nan 0.000 0.440 62 L N 0.255 121.487 121.223 0.016 0.000 2.450 62 L HA 0.262 4.623 4.340 0.036 0.000 0.224 62 L C 0.759 177.639 176.870 0.017 0.000 1.149 62 L CA 1.609 56.458 54.840 0.014 0.000 0.816 62 L CB -1.849 40.216 42.059 0.009 0.000 0.932 62 L HN 0.663 nan 8.230 nan 0.000 0.449 72 K N -1.418 118.786 120.400 -0.327 0.000 2.571 72 K HA 1.120 5.461 4.320 0.036 0.000 0.289 72 K C -0.075 176.238 176.600 -0.478 0.000 1.028 72 K CA 0.442 56.321 56.287 -0.680 0.000 0.895 72 K CB 0.628 32.909 32.500 -0.365 0.000 1.534 72 K HN 2.255 nan 8.250 nan 0.000 0.421 73 I N -2.060 118.206 120.570 -0.507 0.000 2.581 73 I HA 0.601 4.793 4.170 0.036 0.000 0.312 73 I C 0.665 176.674 176.117 -0.181 0.000 2.084 73 I CA 0.399 61.541 61.300 -0.264 0.000 0.936 73 I CB 0.403 38.271 38.000 -0.220 0.000 1.527 73 I HN 1.537 nan 8.210 nan 0.000 0.666 74 D N 0.185 120.528 120.400 -0.094 0.000 2.429 74 D HA 0.294 4.956 4.640 0.036 0.000 0.237 74 D C 1.334 177.603 176.300 -0.051 0.000 1.045 74 D CA 2.564 56.532 54.000 -0.054 0.000 0.974 74 D CB -0.783 39.998 40.800 -0.032 0.000 0.871 74 D HN 1.912 nan 8.370 nan 0.000 0.525 75 E N -0.629 119.493 120.200 -0.130 0.000 2.158 75 E HA 0.104 4.476 4.350 0.036 0.000 0.191 75 E C 1.641 178.276 176.600 0.058 0.000 0.982 75 E CA 0.572 56.919 56.400 -0.087 0.000 0.823 75 E CB -0.556 29.046 29.700 -0.163 0.000 0.766 75 E HN 0.664 nan 8.360 nan 0.000 0.468 76 F N 0.391 120.342 119.950 0.001 0.000 2.234 76 F HA 0.141 4.669 4.527 0.002 0.000 0.296 76 F C 2.972 178.772 175.800 0.001 0.000 1.089 76 F CA 0.850 58.850 58.000 0.001 0.000 1.343 76 F CB -0.832 38.169 39.000 0.001 0.000 1.040 76 F HN 0.319 nan 8.300 nan 0.000 0.498 77 L N -0.406 120.943 121.223 0.209 0.000 2.093 77 L HA 0.152 4.514 4.340 0.036 0.000 0.208 77 L C 2.646 179.562 176.870 0.078 0.000 1.085 77 L CA 1.991 56.899 54.840 0.112 0.000 0.755 77 L CB -1.903 40.201 42.059 0.075 0.000 0.904 77 L HN 0.211 nan 8.230 nan 0.000 0.435 78 A N -2.285 120.578 122.820 0.072 0.000 1.835 78 A HA 0.206 4.548 4.320 0.036 0.000 0.215 78 A C 1.312 178.929 177.584 0.055 0.000 1.199 78 A CA 1.939 54.006 52.037 0.049 0.000 0.615 78 A CB -0.512 18.509 19.000 0.034 0.000 0.838 78 A HN 1.683 nan 8.150 nan 0.000 0.444 79 T N -4.464 110.139 114.554 0.082 0.000 0.839 79 T HA 0.132 4.504 4.350 0.036 0.000 0.761 79 T C 0.524 175.265 174.700 0.068 0.000 1.003 79 T CA 0.761 62.907 62.100 0.075 0.000 3.957 79 T CB -1.118 67.776 68.868 0.044 0.000 2.268 79 T HN 1.200 nan 8.240 nan 0.000 0.400 80 G N 2.145 110.990 108.800 0.076 0.000 2.599 80 G HA2 0.607 4.588 3.960 0.036 0.000 0.210 80 G HA3 0.607 4.588 3.960 0.036 0.000 0.210 80 G C 0.862 175.783 174.900 0.036 0.000 1.177 80 G CA 1.886 47.023 45.100 0.062 0.000 0.835 80 G HN 2.072 nan 8.290 nan 0.000 0.575 81 K N -2.309 118.108 120.400 0.028 0.000 7.693 81 K HA 0.170 4.512 4.320 0.036 0.000 0.258 81 K C 2.114 178.718 176.600 0.007 0.000 1.622 81 K CA 1.524 57.818 56.287 0.013 0.000 0.936 81 K CB -1.805 30.702 32.500 0.012 0.000 0.688 81 K HN 1.587 nan 8.250 nan 0.000 0.416 82 L N -0.201 121.025 121.223 0.005 0.000 2.012 82 L HA 0.254 4.615 4.340 0.036 0.000 0.210 82 L C 3.363 180.237 176.870 0.006 0.000 1.073 82 L CA 4.588 59.430 54.840 0.003 0.000 0.748 82 L CB -2.693 39.367 42.059 0.002 0.000 0.891 82 L HN 2.174 nan 8.230 nan 0.000 0.431 83 R N 0.069 120.575 120.500 0.010 0.000 2.091 83 R HA -0.124 4.238 4.340 0.036 0.000 0.238 83 R C 2.692 179.003 176.300 0.019 0.000 1.136 83 R CA 3.263 59.370 56.100 0.013 0.000 0.959 83 R CB -1.768 28.540 30.300 0.014 0.000 0.856 83 R HN 0.940 nan 8.270 nan 0.000 0.437 84 K N -0.082 120.333 120.400 0.025 0.000 2.097 84 K HA 0.290 4.632 4.320 0.036 0.000 0.206 84 K C 2.686 179.302 176.600 0.027 0.000 1.049 84 K CA 2.183 58.492 56.287 0.038 0.000 0.933 84 K CB -1.377 31.152 32.500 0.048 0.000 0.717 84 K HN 0.924 nan 8.250 nan 0.000 0.442 85 L N -1.106 120.124 121.223 0.012 0.000 2.202 85 L HA 0.486 4.848 4.340 0.036 0.000 0.205 85 L C 2.486 179.360 176.870 0.007 0.000 1.083 85 L CA 2.529 57.371 54.840 0.003 0.000 0.790 85 L CB -1.787 40.265 42.059 -0.010 0.000 0.942 85 L HN 1.105 nan 8.230 nan 0.000 0.452 86 E N -0.687 119.518 120.200 0.008 0.000 3.112 86 E HA -0.418 3.954 4.350 0.036 0.000 0.272 86 E C 1.680 178.284 176.600 0.006 0.000 1.042 86 E CA 2.674 59.079 56.400 0.008 0.000 0.802 86 E CB -2.819 26.888 29.700 0.010 0.000 1.404 86 E HN 1.653 nan 8.360 nan 0.000 0.460 87 K N -1.207 119.195 120.400 0.003 0.000 2.211 87 K HA 0.556 4.897 4.320 0.036 0.000 0.201 87 K C 2.852 179.452 176.600 0.001 0.000 1.052 87 K CA 2.026 58.313 56.287 0.001 0.000 0.973 87 K CB -0.982 31.516 32.500 -0.002 0.000 0.766 87 K HN 1.781 nan 8.250 nan 0.000 0.466 88 I N 1.441 122.011 120.570 -0.001 0.000 2.493 88 I HA 0.040 4.232 4.170 0.036 0.000 0.254 88 I C 2.829 178.948 176.117 0.002 0.000 1.160 88 I CA 2.295 63.594 61.300 -0.001 0.000 1.445 88 I CB -1.938 36.060 38.000 -0.004 0.000 1.086 88 I HN 0.658 nan 8.210 nan 0.000 0.433 89 R N 0.587 121.089 120.500 0.004 0.000 2.148 89 R HA 0.053 4.414 4.340 0.036 0.000 0.227 89 R C 2.520 178.824 176.300 0.006 0.000 1.103 89 R CA 1.968 58.071 56.100 0.005 0.000 0.983 89 R CB -1.646 28.657 30.300 0.005 0.000 0.874 89 R HN 0.894 nan 8.270 nan 0.000 0.451 90 R N -0.153 120.351 120.500 0.006 0.000 2.246 90 R HA 0.149 4.511 4.340 0.036 0.000 0.199 90 R C 2.230 178.535 176.300 0.008 0.000 0.984 90 R CA 1.482 57.587 56.100 0.007 0.000 1.015 90 R CB -1.541 28.763 30.300 0.006 0.000 0.930 90 R HN 0.746 nan 8.270 nan 0.000 0.475 91 D N -0.121 120.283 120.400 0.007 0.000 2.194 91 D HA -0.008 4.654 4.640 0.036 0.000 0.204 91 D C 1.896 178.203 176.300 0.012 0.000 0.964 91 D CA 1.177 55.181 54.000 0.007 0.000 0.846 91 D CB -0.684 40.118 40.800 0.003 0.000 0.962 91 D HN 0.645 nan 8.370 nan 0.000 0.490 92 D N -0.708 119.699 120.400 0.011 0.000 2.350 92 D HA -0.019 4.643 4.640 0.036 0.000 0.216 92 D C 2.028 178.342 176.300 0.023 0.000 0.968 92 D CA 1.500 55.508 54.000 0.015 0.000 0.894 92 D CB -1.025 39.781 40.800 0.008 0.000 0.909 92 D HN 0.403 nan 8.370 nan 0.000 0.520 93 T N -1.015 113.552 114.554 0.021 0.000 3.098 93 T HA -0.024 4.348 4.350 0.036 0.000 0.266 93 T C 2.033 176.753 174.700 0.033 0.000 1.145 93 T CA 1.435 63.551 62.100 0.027 0.000 1.092 93 T CB -0.341 68.539 68.868 0.020 0.000 0.908 93 T HN 0.337 nan 8.240 nan 0.000 0.526 94 S N -0.274 115.443 115.700 0.030 0.000 2.527 94 S HA 0.086 4.578 4.470 0.036 0.000 0.222 94 S C 1.990 176.619 174.600 0.048 0.000 0.985 94 S CA 0.727 58.946 58.200 0.031 0.000 0.921 94 S CB -0.240 62.973 63.200 0.022 0.000 0.772 94 S HN 0.489 nan 8.310 nan 0.000 0.529 95 S N -0.182 115.552 115.700 0.057 0.000 2.558 95 S HA 0.152 4.644 4.470 0.036 0.000 0.217 95 S C 1.744 176.431 174.600 0.145 0.000 0.975 95 S CA 0.650 58.899 58.200 0.082 0.000 0.912 95 S CB -0.142 63.087 63.200 0.049 0.000 0.776 95 S HN 0.451 nan 8.310 nan 0.000 0.526 96 S N 1.591 117.362 115.700 0.118 0.000 2.327 96 S HA 0.153 4.645 4.470 0.036 0.000 0.213 96 S C 1.676 176.339 174.600 0.106 0.000 1.032 96 S CA 0.887 59.176 58.200 0.148 0.000 0.960 96 S CB -0.421 62.827 63.200 0.080 0.000 0.900 96 S HN 0.488 nan 8.310 nan 0.000 0.469 97 I N 2.667 123.268 120.570 0.051 0.000 2.065 97 I HA -0.326 3.865 4.170 0.036 0.000 0.236 97 I C 2.022 178.139 176.117 0.000 0.000 1.028 97 I CA 1.445 62.751 61.300 0.010 0.000 1.299 97 I CB -0.632 37.374 38.000 0.010 0.000 1.015 97 I HN 0.302 nan 8.210 nan 0.000 0.396 98 N N 0.418 119.143 118.700 0.041 0.000 2.244 98 N HA -0.183 4.578 4.740 0.036 0.000 0.183 98 N C 1.683 177.241 175.510 0.080 0.000 1.016 98 N CA 1.165 54.243 53.050 0.047 0.000 0.866 98 N CB -0.514 38.008 38.487 0.057 0.000 0.980 98 N HN 0.356 nan 8.380 nan 0.000 0.430 99 F N 1.678 121.629 119.950 0.001 0.000 2.113 99 F HA -0.026 4.522 4.527 0.036 0.000 0.297 99 F C 1.884 177.649 175.800 -0.058 0.000 1.103 99 F CA 0.661 58.666 58.000 0.010 0.000 1.248 99 F CB -0.543 38.471 39.000 0.023 0.000 0.999 99 F HN -0.159 nan 8.300 nan 0.000 0.475 100 L N 0.631 121.595 121.223 -0.430 0.000 2.129 100 L HA -0.202 4.160 4.340 0.036 0.000 0.212 100 L C 2.775 179.381 176.870 -0.440 0.000 1.087 100 L CA 2.330 56.846 54.840 -0.541 0.000 0.757 100 L CB -1.732 40.168 42.059 -0.265 0.000 0.896 100 L HN 0.432 nan 8.230 nan 0.000 0.434 101 T N -1.426 112.969 114.554 -0.264 0.000 2.867 101 T HA -0.174 4.198 4.350 0.036 0.000 0.268 101 T C 2.049 176.607 174.700 -0.236 0.000 1.057 101 T CA 0.855 62.834 62.100 -0.202 0.000 1.136 101 T CB -0.057 68.750 68.868 -0.101 0.000 0.874 101 T HN 0.322 nan 8.240 nan 0.000 0.466 102 R N 0.367 120.721 120.500 -0.244 0.000 2.244 102 R HA -0.065 4.297 4.340 0.036 0.000 0.252 102 R C 0.877 176.940 176.300 -0.396 0.000 1.177 102 R CA 0.508 56.531 56.100 -0.128 0.000 1.004 102 R CB -0.765 29.612 30.300 0.128 0.000 0.873 102 R HN 0.307 nan 8.270 nan 0.000 0.469 103 V N 1.031 120.512 119.914 -0.723 0.000 2.811 103 V HA -0.025 4.117 4.120 0.036 0.000 0.302 103 V C 1.018 176.943 176.094 -0.280 0.000 1.063 103 V CA 0.122 62.002 62.300 -0.700 0.000 1.088 103 V CB 1.592 33.020 31.823 -0.657 0.000 0.982 103 V HN 0.156 nan 8.190 nan 0.000 0.485 104 T N 3.298 117.789 114.554 -0.105 0.000 2.855 104 T HA 0.383 4.755 4.350 0.036 0.000 0.314 104 T C 1.361 175.919 174.700 -0.236 0.000 1.077 104 T CA 0.983 63.054 62.100 -0.049 0.000 1.095 104 T CB 0.407 69.348 68.868 0.122 0.000 0.987 104 T HN 1.409 nan 8.240 nan 0.000 0.546 105 G N 3.129 111.678 108.800 -0.419 0.000 3.246 105 G HA2 -0.336 3.645 3.960 0.036 0.000 0.227 105 G HA3 -0.336 3.645 3.960 0.036 0.000 0.227 105 G C 0.609 175.248 174.900 -0.436 0.000 1.291 105 G CA 0.625 45.192 45.100 -0.887 0.000 0.900 105 G HN 1.403 nan 8.290 nan 0.000 0.538 106 I N 1.445 121.841 120.570 -0.290 0.000 2.845 106 I HA 0.497 4.689 4.170 0.036 0.000 0.290 106 I C 0.963 176.987 176.117 -0.154 0.000 1.202 106 I CA 0.413 61.596 61.300 -0.196 0.000 1.406 106 I CB 0.096 37.990 38.000 -0.177 0.000 1.383 106 I HN 0.440 nan 8.210 nan 0.000 0.549 107 G N 5.632 114.367 108.800 -0.108 0.000 2.857 107 G HA2 0.528 4.510 3.960 0.036 0.000 0.217 107 G HA3 0.528 4.510 3.960 0.036 0.000 0.217 107 G C -1.692 173.176 174.900 -0.053 0.000 1.357 107 G CA -0.743 44.316 45.100 -0.068 0.000 1.033 107 G HN 0.496 nan 8.290 nan 0.000 0.571 108 P HA -0.109 nan 4.420 nan 0.000 0.211 108 P C 2.447 179.730 177.300 -0.027 0.000 1.181 108 P CA 2.782 65.868 63.100 -0.024 0.000 0.929 108 P CB -0.476 31.217 31.700 -0.012 0.000 0.789 109 S N 0.208 115.896 115.700 -0.021 0.000 2.389 109 S HA -0.273 4.219 4.470 0.036 0.000 0.229 109 S C 2.030 176.612 174.600 -0.030 0.000 1.048 109 S CA 3.034 61.223 58.200 -0.020 0.000 1.117 109 S CB -1.566 61.627 63.200 -0.012 0.000 1.020 109 S HN 0.259 nan 8.310 nan 0.000 0.430 110 A N 1.395 124.190 122.820 -0.041 0.000 1.941 110 A HA -0.010 4.332 4.320 0.036 0.000 0.220 110 A C 2.705 180.252 177.584 -0.062 0.000 1.407 110 A CA 3.603 55.606 52.037 -0.055 0.000 0.766 110 A CB -1.565 17.387 19.000 -0.079 0.000 0.838 110 A HN 1.560 nan 8.150 nan 0.000 0.482 111 A N -1.188 121.583 122.820 -0.081 0.000 1.869 111 A HA -0.281 4.060 4.320 0.036 0.000 0.218 111 A C 2.177 179.728 177.584 -0.055 0.000 1.203 111 A CA 2.435 54.421 52.037 -0.086 0.000 0.638 111 A CB -0.739 18.194 19.000 -0.111 0.000 0.831 111 A HN 0.612 nan 8.150 nan 0.000 0.450 112 R N 0.027 120.502 120.500 -0.041 0.000 2.189 112 R HA -0.285 4.077 4.340 0.036 0.000 0.252 112 R C 2.337 178.625 176.300 -0.021 0.000 1.134 112 R CA 2.575 58.660 56.100 -0.025 0.000 0.954 112 R CB -0.475 29.814 30.300 -0.018 0.000 0.890 112 R HN 0.836 nan 8.270 nan 0.000 0.443 113 K N -0.330 120.057 120.400 -0.022 0.000 2.116 113 K HA -0.071 4.271 4.320 0.036 0.000 0.203 113 K C 1.886 178.473 176.600 -0.021 0.000 1.052 113 K CA 0.932 57.209 56.287 -0.018 0.000 0.952 113 K CB -0.130 32.360 32.500 -0.017 0.000 0.729 113 K HN 0.006 nan 8.250 nan 0.000 0.446 114 L N 2.067 123.271 121.223 -0.032 0.000 1.994 114 L HA -0.142 4.219 4.340 0.036 0.000 0.208 114 L C 2.533 179.385 176.870 -0.029 0.000 1.071 114 L CA 1.227 56.045 54.840 -0.037 0.000 0.745 114 L CB -0.851 41.173 42.059 -0.058 0.000 0.892 114 L HN 0.011 nan 8.230 nan 0.000 0.431 115 V N -0.605 119.292 119.914 -0.029 0.000 2.343 115 V HA -0.259 3.883 4.120 0.036 0.000 0.247 115 V C 2.137 178.227 176.094 -0.007 0.000 1.051 115 V CA 1.645 63.937 62.300 -0.014 0.000 1.036 115 V CB -0.693 31.124 31.823 -0.009 0.000 0.654 115 V HN 0.346 nan 8.190 nan 0.000 0.451 116 D N 0.170 120.564 120.400 -0.010 0.000 2.221 116 D HA -0.110 4.552 4.640 0.036 0.000 0.204 116 D C 1.487 177.783 176.300 -0.006 0.000 0.982 116 D CA 0.761 54.757 54.000 -0.007 0.000 0.857 116 D CB -0.219 40.576 40.800 -0.007 0.000 0.934 116 D HN 0.477 nan 8.370 nan 0.000 0.475 117 E N 0.319 120.513 120.200 -0.010 0.000 2.888 117 E HA 0.158 4.529 4.350 0.036 0.000 0.271 117 E C 1.474 178.071 176.600 -0.005 0.000 1.527 117 E CA 0.236 56.631 56.400 -0.009 0.000 1.700 117 E CB -0.593 29.099 29.700 -0.013 0.000 1.410 117 E HN 0.265 nan 8.360 nan 0.000 0.445 118 G N 0.490 109.289 108.800 -0.002 0.000 2.366 118 G HA2 -0.457 3.525 3.960 0.036 0.000 0.263 118 G HA3 -0.457 3.525 3.960 0.036 0.000 0.263 118 G C 0.950 175.853 174.900 0.006 0.000 0.986 118 G CA 0.888 45.989 45.100 0.002 0.000 0.632 118 G HN 0.577 nan 8.290 nan 0.000 0.555 119 I N -1.363 119.208 120.570 0.003 0.000 3.194 119 I HA 0.746 4.938 4.170 0.036 0.000 0.283 119 I C 1.311 177.438 176.117 0.017 0.000 1.199 119 I CA 1.411 62.715 61.300 0.007 0.000 1.328 119 I CB 0.111 38.108 38.000 -0.006 0.000 1.404 119 I HN 0.408 nan 8.210 nan 0.000 0.618 120 K N -0.032 120.391 120.400 0.037 0.000 2.325 120 K HA 0.078 4.420 4.320 0.036 0.000 0.139 120 K C 0.586 177.287 176.600 0.168 0.000 2.050 120 K CA 0.740 57.071 56.287 0.075 0.000 1.231 120 K CB 0.056 32.596 32.500 0.068 0.000 2.204 120 K HN 1.035 nan 8.250 nan 0.000 0.512 121 T N -1.327 113.321 114.554 0.158 0.000 2.944 121 T HA 0.395 4.767 4.350 0.036 0.000 0.284 121 T C 1.359 176.228 174.700 0.281 0.000 1.010 121 T CA -0.810 61.440 62.100 0.249 0.000 1.025 121 T CB 1.303 70.236 68.868 0.107 0.000 1.079 121 T HN 0.067 nan 8.240 nan 0.000 0.516 122 L N 0.958 122.418 121.223 0.395 0.000 2.030 122 L HA -0.195 4.166 4.340 0.036 0.000 0.222 122 L C 3.382 180.332 176.870 0.135 0.000 1.082 122 L CA 2.641 57.672 54.840 0.318 0.000 0.785 122 L CB -1.009 41.203 42.059 0.256 0.000 0.895 122 L HN 1.042 nan 8.230 nan 0.000 0.439 123 E N -0.969 119.290 120.200 0.098 0.000 2.285 123 E HA -0.183 4.188 4.350 0.036 0.000 0.194 123 E C 1.632 178.251 176.600 0.031 0.000 0.997 123 E CA 1.172 57.602 56.400 0.049 0.000 0.845 123 E CB -0.441 29.282 29.700 0.038 0.000 0.782 123 E HN 0.502 nan 8.360 nan 0.000 0.491 124 D N 0.458 120.883 120.400 0.041 0.000 2.084 124 D HA -0.074 4.588 4.640 0.036 0.000 0.194 124 D C 2.110 178.409 176.300 -0.002 0.000 0.990 124 D CA 1.052 55.064 54.000 0.020 0.000 0.826 124 D CB -0.202 40.613 40.800 0.025 0.000 0.971 124 D HN 0.427 nan 8.370 nan 0.000 0.453 125 L N 0.271 121.486 121.223 -0.012 0.000 2.012 125 L HA -0.149 4.212 4.340 0.036 0.000 0.210 125 L C 2.514 179.360 176.870 -0.039 0.000 1.073 125 L CA 1.168 55.980 54.840 -0.047 0.000 0.748 125 L CB -0.470 41.531 42.059 -0.096 0.000 0.891 125 L HN -0.024 nan 8.230 nan 0.000 0.431 126 R N -0.066 120.421 120.500 -0.021 0.000 2.170 126 R HA -0.155 4.207 4.340 0.036 0.000 0.242 126 R C 2.329 178.616 176.300 -0.021 0.000 1.145 126 R CA 1.078 57.166 56.100 -0.021 0.000 0.984 126 R CB -0.127 30.171 30.300 -0.004 0.000 0.869 126 R HN 0.336 nan 8.270 nan 0.000 0.455 127 K N 0.164 120.555 120.400 -0.015 0.000 2.063 127 K HA 0.044 4.385 4.320 0.036 0.000 0.204 127 K C 1.063 177.652 176.600 -0.018 0.000 1.039 127 K CA 0.476 56.755 56.287 -0.013 0.000 0.957 127 K CB -0.243 32.253 32.500 -0.007 0.000 0.764 127 K HN 0.109 nan 8.250 nan 0.000 0.447 128 N N 3.280 121.968 118.700 -0.020 0.000 2.799 128 N HA -0.110 4.651 4.740 0.036 0.000 0.205 128 N C 0.939 176.431 175.510 -0.030 0.000 1.640 128 N CA 0.434 53.470 53.050 -0.024 0.000 0.942 128 N CB -0.171 38.300 38.487 -0.027 0.000 1.262 128 N HN 0.346 nan 8.380 nan 0.000 0.485 129 E N 1.287 121.470 120.200 -0.029 0.000 2.026 129 E HA -0.265 4.106 4.350 0.036 0.000 0.206 129 E C 1.277 177.863 176.600 -0.022 0.000 1.028 129 E CA 1.581 57.963 56.400 -0.031 0.000 0.845 129 E CB -0.361 29.322 29.700 -0.028 0.000 0.772 129 E HN 0.587 nan 8.360 nan 0.000 0.462 130 D N 1.381 121.772 120.400 -0.014 0.000 2.360 130 D HA -0.285 4.376 4.640 0.036 0.000 0.192 130 D C 1.806 178.102 176.300 -0.008 0.000 1.025 130 D CA 2.485 56.481 54.000 -0.007 0.000 0.903 130 D CB -0.623 40.173 40.800 -0.007 0.000 0.900 130 D HN 0.272 nan 8.370 nan 0.000 0.452 131 K N 0.408 120.799 120.400 -0.015 0.000 2.574 131 K HA 0.110 4.451 4.320 0.036 0.000 0.193 131 K C 1.279 177.867 176.600 -0.019 0.000 1.035 131 K CA 0.749 57.025 56.287 -0.017 0.000 0.982 131 K CB -0.188 32.298 32.500 -0.023 0.000 0.795 131 K HN 0.240 nan 8.250 nan 0.000 0.491 132 L N -0.796 120.417 121.223 -0.015 0.000 2.389 132 L HA 0.377 4.739 4.340 0.036 0.000 0.249 132 L C -0.120 176.761 176.870 0.018 0.000 1.083 132 L CA -1.092 53.742 54.840 -0.010 0.000 0.876 132 L CB 1.097 43.135 42.059 -0.035 0.000 1.489 132 L HN 0.545 nan 8.230 nan 0.000 0.412 133 N N -1.565 117.161 118.700 0.043 0.000 2.538 133 N HA 0.129 4.890 4.740 0.036 0.000 0.292 133 N C 0.767 176.347 175.510 0.117 0.000 1.262 133 N CA -0.505 52.599 53.050 0.091 0.000 0.976 133 N CB 1.120 39.678 38.487 0.119 0.000 1.161 133 N HN 0.657 nan 8.380 nan 0.000 0.598 134 H N -0.923 118.180 119.070 0.055 0.000 2.426 134 H HA -0.189 4.389 4.556 0.036 0.000 0.298 134 H C 1.730 177.117 175.328 0.097 0.000 1.107 134 H CA 2.215 58.293 56.048 0.050 0.000 1.298 134 H CB -0.367 29.413 29.762 0.029 0.000 1.377 134 H HN 0.685 nan 8.280 nan 0.000 0.519 135 H N -0.075 119.030 119.070 0.059 0.000 3.058 135 H HA -0.170 4.408 4.556 0.037 0.000 0.303 135 H C 2.232 177.533 175.328 -0.046 0.000 1.004 135 H CA 1.556 57.609 56.048 0.009 0.000 1.065 135 H CB 0.038 29.819 29.762 0.032 0.000 1.583 135 H HN 0.435 nan 8.280 nan 0.000 0.842 136 Q N 0.063 119.941 119.800 0.130 0.000 2.315 136 Q HA -0.304 4.058 4.340 0.036 0.000 0.213 136 Q C 2.308 178.277 176.000 -0.052 0.000 0.994 136 Q CA 1.774 57.549 55.803 -0.047 0.000 0.906 136 Q CB -0.236 28.436 28.738 -0.110 0.000 0.918 136 Q HN 0.429 nan 8.270 nan 0.000 0.427 137 R N 0.430 120.904 120.500 -0.044 0.000 2.091 137 R HA -0.185 4.176 4.340 0.036 0.000 0.238 137 R C 1.835 178.053 176.300 -0.137 0.000 1.136 137 R CA 1.548 57.593 56.100 -0.092 0.000 0.959 137 R CB -0.015 30.226 30.300 -0.097 0.000 0.856 137 R HN 0.200 nan 8.270 nan 0.000 0.437 138 I N 0.275 120.774 120.570 -0.119 0.000 2.193 138 I HA -0.049 4.142 4.170 0.036 0.000 0.240 138 I C 2.275 178.392 176.117 0.001 0.000 1.084 138 I CA 1.533 62.776 61.300 -0.094 0.000 1.365 138 I CB -1.827 36.196 38.000 0.038 0.000 1.064 138 I HN 0.338 nan 8.210 nan 0.000 0.410 139 G N 0.547 109.441 108.800 0.157 0.000 3.135 139 G HA2 0.063 4.044 3.960 0.036 0.000 0.208 139 G HA3 0.063 4.044 3.960 0.036 0.000 0.208 139 G C 1.312 176.268 174.900 0.094 0.000 1.212 139 G CA 0.419 45.690 45.100 0.285 0.000 0.928 139 G HN 0.376 nan 8.290 nan 0.000 0.500 140 L N -1.601 119.598 121.223 -0.039 0.000 2.678 140 L HA 0.486 4.848 4.340 0.036 0.000 0.211 140 L C 2.092 178.904 176.870 -0.096 0.000 1.043 140 L CA 0.970 55.762 54.840 -0.079 0.000 0.881 140 L CB -0.262 41.718 42.059 -0.131 0.000 1.361 140 L HN -0.014 nan 8.230 nan 0.000 0.484 141 K N -1.415 118.834 120.400 -0.253 0.000 2.211 141 K HA -0.135 4.207 4.320 0.036 0.000 0.203 141 K C 1.336 177.567 176.600 -0.615 0.000 1.050 141 K CA 1.846 57.864 56.287 -0.449 0.000 0.945 141 K CB -0.012 32.102 32.500 -0.644 0.000 0.732 141 K HN 0.428 nan 8.250 nan 0.000 0.451 142 Y N -1.324 118.705 120.300 -0.452 0.000 2.472 142 Y HA 0.032 4.603 4.550 0.036 0.000 0.288 142 Y C 1.571 176.933 175.900 -0.896 0.000 1.154 142 Y CA -0.018 57.546 58.100 -0.894 0.000 1.238 142 Y CB -0.760 36.702 38.460 -1.663 0.000 1.287 142 Y HN -0.019 nan 8.280 nan 0.000 0.524 143 F N 1.857 121.304 119.950 -0.838 0.000 1.985 143 F HA -0.497 4.052 4.527 0.036 0.000 0.257 143 F C 1.676 177.482 175.800 0.011 0.000 1.041 143 F CA 2.496 60.395 58.000 -0.167 0.000 1.495 143 F CB -0.737 38.233 39.000 -0.049 0.000 0.915 143 F HN 0.124 nan 8.300 nan 0.000 0.457 144 E N 0.320 120.282 120.200 -0.396 0.000 2.038 144 E HA -0.176 4.195 4.350 0.036 0.000 0.195 144 E C 1.943 178.423 176.600 -0.200 0.000 1.000 144 E CA 1.715 57.875 56.400 -0.401 0.000 0.803 144 E CB -0.715 28.892 29.700 -0.156 0.000 0.750 144 E HN 0.564 nan 8.360 nan 0.000 0.448 145 D N -0.614 119.731 120.400 -0.092 0.000 2.263 145 D HA -0.112 4.549 4.640 0.036 0.000 0.208 145 D C 1.251 177.733 176.300 0.302 0.000 0.971 145 D CA 0.461 54.508 54.000 0.078 0.000 0.867 145 D CB -0.113 40.764 40.800 0.129 0.000 0.929 145 D HN 0.106 nan 8.370 nan 0.000 0.492 146 F N 1.217 121.148 119.950 -0.032 0.000 2.365 146 F HA -0.010 4.538 4.527 0.036 0.000 0.300 146 F C 1.650 177.412 175.800 -0.063 0.000 1.090 146 F CA 0.606 58.597 58.000 -0.014 0.000 1.408 146 F CB -0.449 38.612 39.000 0.102 0.000 1.060 146 F HN 0.065 nan 8.300 nan 0.000 0.534 147 E N 0.606 120.830 120.200 0.039 0.000 2.370 147 E HA 0.073 4.445 4.350 0.036 0.000 0.194 147 E C -0.269 176.329 176.600 -0.003 0.000 1.057 147 E CA 0.069 56.456 56.400 -0.022 0.000 1.011 147 E CB -0.139 29.476 29.700 -0.142 0.000 1.132 147 E HN 0.320 nan 8.360 nan 0.000 0.450 148 K N 0.896 121.314 120.400 0.031 0.000 2.604 148 K HA 0.405 4.747 4.320 0.036 0.000 0.247 148 K C -0.008 176.606 176.600 0.023 0.000 0.956 148 K CA -0.482 55.818 56.287 0.022 0.000 0.896 148 K CB 1.392 33.908 32.500 0.027 0.000 1.131 148 K HN -0.019 nan 8.250 nan 0.000 0.440 149 R N 3.116 123.622 120.500 0.011 0.000 2.623 149 R HA 0.200 4.562 4.340 0.036 0.000 0.271 149 R C 0.408 176.706 176.300 -0.002 0.000 1.043 149 R CA 0.233 56.335 56.100 0.003 0.000 1.083 149 R CB -0.656 29.647 30.300 0.004 0.000 0.974 149 R HN 0.647 nan 8.270 nan 0.000 0.436 150 I N 2.140 122.704 120.570 -0.010 0.000 3.322 150 I HA 0.346 4.538 4.170 0.036 0.000 0.296 150 I C -1.947 174.161 176.117 -0.015 0.000 1.101 150 I CA -1.995 59.291 61.300 -0.023 0.000 1.166 150 I CB 1.329 39.308 38.000 -0.036 0.000 1.475 150 I HN 0.472 nan 8.210 nan 0.000 0.665 151 P HA 0.288 nan 4.420 nan 0.000 0.304 151 P C -0.737 176.559 177.300 -0.006 0.000 1.406 151 P CA -0.772 62.315 63.100 -0.022 0.000 0.948 151 P CB 1.298 32.971 31.700 -0.045 0.000 0.972 152 R N 2.085 122.605 120.500 0.034 0.000 2.397 152 R HA -0.120 4.241 4.340 0.036 0.000 0.213 152 R C 1.187 177.531 176.300 0.072 0.000 1.102 152 R CA 1.306 57.461 56.100 0.092 0.000 1.040 152 R CB -0.441 29.951 30.300 0.155 0.000 0.844 152 R HN 0.371 nan 8.270 nan 0.000 0.478 153 E N 1.536 121.746 120.200 0.017 0.000 2.046 153 E HA -0.171 4.201 4.350 0.036 0.000 0.190 153 E C 1.305 177.896 176.600 -0.015 0.000 0.982 153 E CA 1.429 57.832 56.400 0.005 0.000 0.800 153 E CB 0.108 29.801 29.700 -0.012 0.000 0.756 153 E HN 0.673 nan 8.360 nan 0.000 0.449 154 E N 0.163 120.321 120.200 -0.071 0.000 2.152 154 E HA -0.159 4.212 4.350 0.036 0.000 0.192 154 E C 2.203 178.766 176.600 -0.061 0.000 0.983 154 E CA 0.501 56.829 56.400 -0.121 0.000 0.818 154 E CB -0.059 29.494 29.700 -0.245 0.000 0.758 154 E HN 0.235 nan 8.360 nan 0.000 0.467 155 M N 0.825 120.405 119.600 -0.035 0.000 2.115 155 M HA -0.171 4.331 4.480 0.036 0.000 0.258 155 M C 2.306 178.543 176.300 -0.106 0.000 1.071 155 M CA 1.272 56.536 55.300 -0.061 0.000 1.100 155 M CB -0.666 31.963 32.600 0.048 0.000 1.292 155 M HN 0.195 nan 8.290 nan 0.000 0.415 156 L N 0.367 121.598 121.223 0.012 0.000 2.081 156 L HA -0.258 4.104 4.340 0.036 0.000 0.212 156 L C 2.429 179.280 176.870 -0.031 0.000 1.080 156 L CA 1.765 56.630 54.840 0.042 0.000 0.754 156 L CB -1.486 40.652 42.059 0.131 0.000 0.893 156 L HN 0.471 nan 8.230 nan 0.000 0.433 157 Q N -0.837 118.944 119.800 -0.031 0.000 1.956 157 Q HA -0.250 4.112 4.340 0.036 0.000 0.208 157 Q C 2.234 178.174 176.000 -0.099 0.000 0.998 157 Q CA 2.389 58.165 55.803 -0.044 0.000 0.855 157 Q CB -0.234 28.490 28.738 -0.022 0.000 0.928 157 Q HN 0.568 nan 8.270 nan 0.000 0.418 158 M N -0.975 118.572 119.600 -0.088 0.000 2.159 158 M HA -0.151 4.351 4.480 0.036 0.000 0.263 158 M C 2.238 178.401 176.300 -0.228 0.000 1.063 158 M CA 2.118 57.304 55.300 -0.191 0.000 1.110 158 M CB -1.391 31.283 32.600 0.123 0.000 1.374 158 M HN 0.170 nan 8.290 nan 0.000 0.411 159 Q N 2.174 121.858 119.800 -0.193 0.000 2.118 159 Q HA -0.234 4.128 4.340 0.036 0.000 0.211 159 Q C 1.482 177.383 176.000 -0.166 0.000 0.998 159 Q CA 2.628 58.286 55.803 -0.243 0.000 0.872 159 Q CB -1.602 26.954 28.738 -0.303 0.000 0.925 159 Q HN 0.786 nan 8.270 nan 0.000 0.414 160 D N 0.325 120.645 120.400 -0.134 0.000 2.127 160 D HA -0.129 4.533 4.640 0.036 0.000 0.206 160 D C 2.049 178.251 176.300 -0.163 0.000 0.989 160 D CA 1.836 55.769 54.000 -0.113 0.000 0.877 160 D CB -0.479 40.265 40.800 -0.093 0.000 1.042 160 D HN 0.650 nan 8.370 nan 0.000 0.455 161 I N 1.083 121.514 120.570 -0.232 0.000 2.285 161 I HA -0.294 3.898 4.170 0.036 0.000 0.253 161 I C 2.597 178.526 176.117 -0.314 0.000 1.104 161 I CA 0.852 61.965 61.300 -0.312 0.000 1.372 161 I CB -0.850 36.840 38.000 -0.516 0.000 1.057 161 I HN -0.101 nan 8.210 nan 0.000 0.431 162 V N 1.727 121.456 119.914 -0.308 0.000 2.216 162 V HA -0.249 3.892 4.120 0.036 0.000 0.243 162 V C 2.374 178.379 176.094 -0.150 0.000 1.044 162 V CA 2.340 64.514 62.300 -0.209 0.000 0.995 162 V CB -0.509 31.226 31.823 -0.147 0.000 0.633 162 V HN 0.413 nan 8.190 nan 0.000 0.446 163 L N 1.589 122.739 121.223 -0.122 0.000 2.456 163 L HA -0.092 4.269 4.340 0.036 0.000 0.224 163 L C 2.222 179.052 176.870 -0.066 0.000 1.148 163 L CA 1.397 56.188 54.840 -0.082 0.000 0.825 163 L CB -0.950 41.079 42.059 -0.050 0.000 0.937 163 L HN 0.554 nan 8.230 nan 0.000 0.450 164 N N -0.358 118.289 118.700 -0.090 0.000 2.395 164 N HA -0.149 4.612 4.740 0.036 0.000 0.175 164 N C 1.586 177.054 175.510 -0.069 0.000 1.029 164 N CA 0.954 53.961 53.050 -0.072 0.000 0.897 164 N CB 0.040 38.477 38.487 -0.084 0.000 0.991 164 N HN 0.186 nan 8.380 nan 0.000 0.441 165 E N 0.876 121.017 120.200 -0.098 0.000 2.076 165 E HA -0.059 4.313 4.350 0.036 0.000 0.190 165 E C 2.102 178.664 176.600 -0.062 0.000 0.979 165 E CA 0.842 57.194 56.400 -0.081 0.000 0.807 165 E CB -0.662 28.981 29.700 -0.095 0.000 0.761 165 E HN 0.309 nan 8.360 nan 0.000 0.454 166 V N 1.143 120.998 119.914 -0.097 0.000 2.233 166 V HA -0.270 3.872 4.120 0.036 0.000 0.247 166 V C 2.300 178.410 176.094 0.026 0.000 1.050 166 V CA 2.537 64.772 62.300 -0.108 0.000 1.010 166 V CB -0.450 31.218 31.823 -0.259 0.000 0.637 166 V HN 0.143 nan 8.190 nan 0.000 0.444 167 K N -0.163 120.249 120.400 0.020 0.000 2.189 167 K HA -0.254 4.087 4.320 0.036 0.000 0.207 167 K C 2.250 178.876 176.600 0.043 0.000 1.046 167 K CA 2.178 58.494 56.287 0.047 0.000 0.928 167 K CB -0.217 32.299 32.500 0.027 0.000 0.720 167 K HN 0.595 nan 8.250 nan 0.000 0.458 168 K N 0.177 120.590 120.400 0.022 0.000 2.211 168 K HA -0.104 4.238 4.320 0.036 0.000 0.203 168 K C 2.055 178.677 176.600 0.036 0.000 1.050 168 K CA 0.998 57.297 56.287 0.019 0.000 0.945 168 K CB -0.018 32.484 32.500 0.003 0.000 0.732 168 K HN 0.218 nan 8.250 nan 0.000 0.451 169 L N 0.180 121.439 121.223 0.060 0.000 2.049 169 L HA -0.063 4.299 4.340 0.036 0.000 0.203 169 L C 0.781 177.711 176.870 0.100 0.000 1.074 169 L CA 0.850 55.745 54.840 0.091 0.000 0.749 169 L CB -0.154 41.979 42.059 0.123 0.000 0.907 169 L HN 0.193 nan 8.230 nan 0.000 0.439 170 D N -3.244 117.241 120.400 0.142 0.000 2.694 170 D HA 0.183 4.845 4.640 0.036 0.000 0.260 170 D C -2.425 173.957 176.300 0.137 0.000 1.250 170 D CA -0.895 53.166 54.000 0.102 0.000 0.763 170 D CB 1.356 42.170 40.800 0.024 0.000 1.311 170 D HN -0.344 nan 8.370 nan 0.000 0.420 171 P HA 0.139 nan 4.420 nan 0.000 0.221 171 P C 0.596 177.954 177.300 0.097 0.000 1.152 171 P CA 0.356 63.511 63.100 0.091 0.000 0.851 171 P CB 0.344 32.077 31.700 0.055 0.000 0.833 172 E N -1.289 118.965 120.200 0.090 0.000 2.510 172 E HA -0.083 4.289 4.350 0.036 0.000 0.202 172 E C 0.219 176.896 176.600 0.128 0.000 1.072 172 E CA 0.458 56.863 56.400 0.008 0.000 0.883 172 E CB -0.872 28.714 29.700 -0.190 0.000 0.818 172 E HN 0.305 nan 8.360 nan 0.000 0.548 173 Y N -0.573 119.840 120.300 0.188 0.000 2.289 173 Y HA 0.423 4.995 4.550 0.036 0.000 0.332 173 Y C 0.476 176.398 175.900 0.037 0.000 1.324 173 Y CA -0.543 57.635 58.100 0.129 0.000 1.478 173 Y CB 0.769 39.272 38.460 0.071 0.000 1.378 173 Y HN -0.223 nan 8.280 nan 0.000 0.558 174 I N 0.997 121.724 120.570 0.262 0.000 2.715 174 I HA 0.523 4.714 4.170 0.036 0.000 0.288 174 I C -1.171 175.001 176.117 0.092 0.000 1.371 174 I CA -0.411 60.961 61.300 0.121 0.000 1.056 174 I CB 1.634 39.657 38.000 0.038 0.000 1.339 174 I HN 0.619 nan 8.210 nan 0.000 0.425 175 A N 3.600 126.471 122.820 0.086 0.000 2.485 175 A HA 1.040 5.382 4.320 0.036 0.000 0.292 175 A C -1.037 176.605 177.584 0.097 0.000 1.147 175 A CA -0.623 51.452 52.037 0.064 0.000 0.750 175 A CB 2.070 21.045 19.000 -0.042 0.000 1.331 175 A HN 0.540 nan 8.150 nan 0.000 0.419 176 T N 0.129 114.731 114.554 0.079 0.000 3.767 176 T HA 0.396 4.768 4.350 0.036 0.000 0.360 176 T C -0.767 173.955 174.700 0.036 0.000 1.181 176 T CA -0.358 61.786 62.100 0.074 0.000 1.110 176 T CB 0.596 69.521 68.868 0.096 0.000 1.201 176 T HN 1.727 nan 8.240 nan 0.000 0.474 177 V N 2.786 122.700 119.914 0.001 0.000 2.715 177 V HA 0.568 4.710 4.120 0.036 0.000 0.299 177 V C 0.155 176.297 176.094 0.080 0.000 1.054 177 V CA 0.417 62.690 62.300 -0.045 0.000 1.077 177 V CB -0.176 31.483 31.823 -0.275 0.000 0.972 177 V HN 1.197 nan 8.190 nan 0.000 0.484 178 C N 4.330 123.684 119.300 0.089 0.000 4.212 178 C HA 0.967 5.449 4.460 0.036 0.000 0.235 178 C C 1.423 176.514 174.990 0.169 0.000 3.607 178 C CA 0.168 59.275 59.018 0.149 0.000 1.820 178 C CB 0.205 28.011 27.740 0.111 0.000 4.340 178 C HN 1.705 nan 8.230 nan 0.000 0.498 179 G N 1.275 110.177 108.800 0.170 0.000 2.566 179 G HA2 -0.306 3.675 3.960 0.036 0.000 0.280 179 G HA3 -0.306 3.675 3.960 0.036 0.000 0.280 179 G C 1.104 176.070 174.900 0.109 0.000 1.225 179 G CA 1.646 46.831 45.100 0.141 0.000 0.966 179 G HN 1.644 nan 8.290 nan 0.000 0.560 180 S N -0.160 115.596 115.700 0.093 0.000 2.344 180 S HA -0.058 4.433 4.470 0.036 0.000 0.217 180 S C 2.296 176.957 174.600 0.102 0.000 1.033 180 S CA 2.562 60.804 58.200 0.070 0.000 1.017 180 S CB -0.672 62.550 63.200 0.037 0.000 0.941 180 S HN 1.861 nan 8.310 nan 0.000 0.430 181 F N 3.533 123.478 119.950 -0.010 0.000 2.167 181 F HA -0.239 4.310 4.527 0.036 0.000 0.301 181 F C 2.368 178.161 175.800 -0.011 0.000 1.066 181 F CA 1.922 59.915 58.000 -0.011 0.000 1.285 181 F CB -0.614 38.383 39.000 -0.005 0.000 1.032 181 F HN 0.230 nan 8.300 nan 0.000 0.495 182 R N 0.658 121.258 120.500 0.168 0.000 2.070 182 R HA -0.118 4.243 4.340 0.036 0.000 0.232 182 R C 2.480 178.681 176.300 -0.165 0.000 1.138 182 R CA 1.765 57.850 56.100 -0.024 0.000 0.936 182 R CB -0.488 29.903 30.300 0.152 0.000 0.839 182 R HN 0.249 nan 8.270 nan 0.000 0.429 183 R N -0.826 119.622 120.500 -0.087 0.000 2.332 183 R HA -0.132 4.229 4.340 0.036 0.000 0.239 183 R C 1.185 177.391 176.300 -0.157 0.000 1.160 183 R CA 1.159 57.186 56.100 -0.123 0.000 1.020 183 R CB -0.065 30.168 30.300 -0.113 0.000 0.859 183 R HN 0.734 nan 8.270 nan 0.000 0.478 184 G N -0.676 107.999 108.800 -0.207 0.000 2.436 184 G HA2 -0.267 3.714 3.960 0.036 0.000 0.204 184 G HA3 -0.267 3.714 3.960 0.036 0.000 0.204 184 G C 0.275 175.083 174.900 -0.154 0.000 1.026 184 G CA -0.167 44.803 45.100 -0.216 0.000 0.658 184 G HN 0.592 nan 8.290 nan 0.000 0.499 185 A N 0.534 123.297 122.820 -0.096 0.000 2.627 185 A HA 0.275 4.617 4.320 0.036 0.000 0.227 185 A C 1.101 178.670 177.584 -0.025 0.000 1.068 185 A CA 2.004 54.011 52.037 -0.049 0.000 0.825 185 A CB 0.072 19.057 19.000 -0.026 0.000 0.938 185 A HN 0.658 nan 8.150 nan 0.000 0.488 186 E N -0.030 120.159 120.200 -0.018 0.000 2.371 186 E HA 0.096 4.468 4.350 0.036 0.000 0.194 186 E C 0.031 176.637 176.600 0.010 0.000 1.012 186 E CA 1.251 57.649 56.400 -0.005 0.000 0.860 186 E CB 0.172 29.865 29.700 -0.011 0.000 0.811 186 E HN 0.745 nan 8.360 nan 0.000 0.502 187 S N -1.317 114.390 115.700 0.011 0.000 2.689 187 S HA 0.558 5.050 4.470 0.036 0.000 0.274 187 S C -0.165 174.447 174.600 0.019 0.000 1.176 187 S CA -0.950 57.260 58.200 0.016 0.000 1.014 187 S CB 1.789 64.994 63.200 0.007 0.000 1.071 187 S HN -0.091 nan 8.310 nan 0.000 0.478 188 S N 1.699 117.416 115.700 0.028 0.000 2.301 188 S HA 0.890 5.381 4.470 0.036 0.000 0.245 188 S C 1.221 175.824 174.600 0.006 0.000 1.191 188 S CA -0.084 58.132 58.200 0.026 0.000 1.032 188 S CB 0.146 63.371 63.200 0.041 0.000 1.104 188 S HN 1.444 nan 8.310 nan 0.000 0.453 189 G N 0.392 109.187 108.800 -0.008 0.000 4.554 189 G HA2 0.214 4.196 3.960 0.036 0.000 0.210 189 G HA3 0.214 4.196 3.960 0.036 0.000 0.210 189 G C -1.380 173.480 174.900 -0.067 0.000 0.674 189 G CA 0.166 45.248 45.100 -0.031 0.000 0.801 189 G HN 0.672 nan 8.290 nan 0.000 0.555 190 D N -0.274 120.096 120.400 -0.051 0.000 2.836 190 D HA 0.413 5.074 4.640 0.036 0.000 0.215 190 D C -0.181 176.091 176.300 -0.046 0.000 1.255 190 D CA -0.574 53.381 54.000 -0.076 0.000 0.822 190 D CB 0.739 41.498 40.800 -0.068 0.000 1.656 190 D HN 0.169 nan 8.370 nan 0.000 0.511 191 M N 1.051 120.613 119.600 -0.065 0.000 2.163 191 M HA 0.389 4.891 4.480 0.036 0.000 0.305 191 M C -0.934 175.351 176.300 -0.025 0.000 1.166 191 M CA 0.303 55.574 55.300 -0.047 0.000 1.132 191 M CB 0.714 33.290 32.600 -0.040 0.000 1.413 191 M HN 0.424 nan 8.290 nan 0.000 0.478 192 D N 2.238 122.630 120.400 -0.014 0.000 2.362 192 D HA 0.218 4.880 4.640 0.036 0.000 0.228 192 D C -2.076 174.225 176.300 0.001 0.000 1.326 192 D CA -0.240 53.769 54.000 0.015 0.000 0.927 192 D CB 0.975 41.820 40.800 0.075 0.000 1.501 192 D HN 0.388 nan 8.370 nan 0.000 0.519 193 V N 3.415 123.326 119.914 -0.005 0.000 2.407 193 V HA 0.454 4.596 4.120 0.036 0.000 0.278 193 V C 0.041 176.131 176.094 -0.006 0.000 1.037 193 V CA -0.586 61.708 62.300 -0.009 0.000 0.900 193 V CB 1.390 33.209 31.823 -0.007 0.000 0.983 193 V HN 0.365 nan 8.190 nan 0.000 0.459 194 L N 6.095 127.319 121.223 0.002 0.000 2.287 194 L HA 0.532 4.894 4.340 0.036 0.000 0.287 194 L C -0.299 176.669 176.870 0.165 0.000 1.022 194 L CA -0.039 54.826 54.840 0.041 0.000 0.814 194 L CB 1.269 43.296 42.059 -0.052 0.000 1.217 194 L HN 0.427 nan 8.230 nan 0.000 0.420 195 L N 2.602 123.909 121.223 0.139 0.000 2.332 195 L HA 0.886 5.247 4.340 0.036 0.000 0.269 195 L C 0.033 176.918 176.870 0.024 0.000 1.016 195 L CA 0.057 54.946 54.840 0.082 0.000 0.809 195 L CB 2.032 44.106 42.059 0.026 0.000 1.280 195 L HN 0.689 nan 8.230 nan 0.000 0.447 196 T N 1.573 116.118 114.554 -0.014 0.000 2.774 196 T HA 0.344 4.715 4.350 0.036 0.000 0.325 196 T C -2.157 172.591 174.700 0.080 0.000 1.753 196 T CA -0.509 61.525 62.100 -0.109 0.000 1.024 196 T CB 0.349 68.857 68.868 -0.601 0.000 1.628 196 T HN 0.855 nan 8.240 nan 0.000 0.497 197 H N 2.487 121.531 119.070 -0.044 0.000 3.038 197 H HA 0.358 4.936 4.556 0.036 0.000 0.362 197 H C -2.449 172.855 175.328 -0.040 0.000 1.167 197 H CA -1.676 54.323 56.048 -0.082 0.000 1.197 197 H CB 2.743 32.388 29.762 -0.196 0.000 1.840 197 H HN 0.363 nan 8.280 nan 0.000 0.540 198 P HA -0.118 nan 4.420 nan 0.000 0.216 198 P C 0.701 177.909 177.300 -0.154 0.000 1.150 198 P CA 1.104 63.996 63.100 -0.346 0.000 0.837 198 P CB 0.386 31.848 31.700 -0.396 0.000 0.786 199 N N -1.304 117.372 118.700 -0.040 0.000 2.609 199 N HA -0.037 4.724 4.740 0.036 0.000 0.190 199 N C 0.045 175.736 175.510 0.301 0.000 1.157 199 N CA 0.496 53.705 53.050 0.265 0.000 0.918 199 N CB -0.558 38.141 38.487 0.352 0.000 0.978 199 N HN 0.216 nan 8.380 nan 0.000 0.448 200 F N 0.187 120.198 119.950 0.102 0.000 2.576 200 F HA 0.609 5.158 4.527 0.036 0.000 0.313 200 F C 0.031 175.841 175.800 0.016 0.000 1.078 200 F CA -0.866 57.158 58.000 0.041 0.000 0.921 200 F CB 1.521 40.542 39.000 0.035 0.000 1.232 200 F HN -0.090 nan 8.300 nan 0.000 0.459 201 T N -0.340 113.649 114.554 -0.941 0.000 2.671 201 T HA 0.306 4.678 4.350 0.036 0.000 0.300 201 T C 0.442 174.600 174.700 -0.903 0.000 1.238 201 T CA 0.028 61.613 62.100 -0.858 0.000 1.020 201 T CB 0.797 69.475 68.868 -0.316 0.000 1.503 201 T HN 0.764 nan 8.240 nan 0.000 0.497 202 S N -0.770 114.665 115.700 -0.441 0.000 2.474 202 S HA -0.024 4.468 4.470 0.036 0.000 0.235 202 S C 1.449 175.978 174.600 -0.118 0.000 0.997 202 S CA 1.204 59.266 58.200 -0.230 0.000 0.949 202 S CB -0.607 62.519 63.200 -0.123 0.000 0.766 202 S HN 0.735 nan 8.310 nan 0.000 0.517 203 E N 1.083 121.216 120.200 -0.113 0.000 2.024 203 E HA -0.048 4.324 4.350 0.036 0.000 0.190 203 E C 2.230 178.842 176.600 0.020 0.000 0.974 203 E CA 0.764 57.142 56.400 -0.038 0.000 0.810 203 E CB -0.277 29.403 29.700 -0.033 0.000 0.775 203 E HN 0.537 nan 8.360 nan 0.000 0.453 204 S N 0.348 116.083 115.700 0.059 0.000 2.368 204 S HA -0.213 4.279 4.470 0.036 0.000 0.226 204 S C 0.893 175.615 174.600 0.204 0.000 1.044 204 S CA 1.650 59.943 58.200 0.156 0.000 1.062 204 S CB -0.365 62.989 63.200 0.257 0.000 0.931 204 S HN 0.313 nan 8.310 nan 0.000 0.440 205 S N 0.625 116.564 115.700 0.398 0.000 3.550 205 S HA -0.188 4.304 4.470 0.036 0.000 0.372 205 S C -0.358 174.328 174.600 0.143 0.000 0.966 205 S CA 1.285 59.694 58.200 0.348 0.000 1.229 205 S CB -1.785 61.522 63.200 0.179 0.000 0.917 205 S HN 0.992 nan 8.310 nan 0.000 0.496 206 K N -0.324 120.113 120.400 0.060 0.000 2.709 206 K HA 0.316 4.658 4.320 0.036 0.000 0.288 206 K C -0.542 175.939 176.600 -0.199 0.000 1.362 206 K CA -0.744 55.496 56.287 -0.078 0.000 1.002 206 K CB 0.560 33.047 32.500 -0.021 0.000 1.407 206 K HN 0.085 nan 8.250 nan 0.000 0.526 207 Q N 0.506 120.080 119.800 -0.377 0.000 2.163 207 Q HA 0.114 4.476 4.340 0.036 0.000 0.267 207 Q C -2.296 173.449 176.000 -0.425 0.000 0.833 207 Q CA -1.211 54.356 55.803 -0.394 0.000 1.033 207 Q CB 0.901 29.369 28.738 -0.450 0.000 1.318 207 Q HN 0.245 nan 8.270 nan 0.000 0.396 208 P HA -0.295 nan 4.420 nan 0.000 0.222 208 P C 0.946 177.779 177.300 -0.778 0.000 1.159 208 P CA 1.935 64.635 63.100 -0.665 0.000 0.920 208 P CB 0.118 31.300 31.700 -0.865 0.000 0.793 209 K N -0.720 119.337 120.400 -0.573 0.000 2.144 209 K HA -0.187 4.155 4.320 0.036 0.000 0.209 209 K C 2.120 178.675 176.600 -0.075 0.000 1.047 209 K CA 1.297 57.449 56.287 -0.225 0.000 0.927 209 K CB -1.546 30.856 32.500 -0.163 0.000 0.716 209 K HN 0.140 nan 8.250 nan 0.000 0.454 210 L N 0.219 121.349 121.223 -0.156 0.000 1.933 210 L HA -0.226 4.136 4.340 0.036 0.000 0.220 210 L C 2.282 179.208 176.870 0.093 0.000 1.078 210 L CA 1.440 56.230 54.840 -0.084 0.000 0.773 210 L CB -0.626 41.314 42.059 -0.199 0.000 0.890 210 L HN 0.220 nan 8.230 nan 0.000 0.434 211 L N -1.351 119.906 121.223 0.057 0.000 2.127 211 L HA -0.243 4.118 4.340 0.036 0.000 0.211 211 L C 2.405 179.335 176.870 0.099 0.000 1.089 211 L CA 1.812 56.711 54.840 0.098 0.000 0.757 211 L CB -0.839 41.273 42.059 0.088 0.000 0.899 211 L HN 0.281 nan 8.230 nan 0.000 0.434 212 H N -0.269 118.748 119.070 -0.089 0.000 2.387 212 H HA -0.061 4.516 4.556 0.036 0.000 0.299 212 H C 2.435 177.699 175.328 -0.107 0.000 1.090 212 H CA 1.621 57.596 56.048 -0.122 0.000 1.332 212 H CB -0.135 29.565 29.762 -0.103 0.000 1.386 212 H HN 0.324 nan 8.280 nan 0.000 0.516 213 R N 0.203 120.751 120.500 0.080 0.000 2.083 213 R HA -0.141 4.221 4.340 0.036 0.000 0.237 213 R C 2.338 178.633 176.300 -0.008 0.000 1.137 213 R CA 1.808 57.931 56.100 0.039 0.000 0.951 213 R CB -0.409 29.927 30.300 0.061 0.000 0.851 213 R HN 0.385 nan 8.270 nan 0.000 0.434 214 V N -1.189 118.707 119.914 -0.030 0.000 2.453 214 V HA -0.115 4.027 4.120 0.036 0.000 0.247 214 V C 2.105 178.117 176.094 -0.136 0.000 1.048 214 V CA 1.497 63.738 62.300 -0.098 0.000 1.049 214 V CB -0.353 31.354 31.823 -0.193 0.000 0.672 214 V HN 0.067 nan 8.190 nan 0.000 0.457 215 V N 0.812 120.583 119.914 -0.237 0.000 2.255 215 V HA -0.295 3.846 4.120 0.036 0.000 0.247 215 V C 2.704 178.636 176.094 -0.270 0.000 1.051 215 V CA 2.652 64.691 62.300 -0.435 0.000 1.018 215 V CB -1.162 30.151 31.823 -0.849 0.000 0.641 215 V HN 0.619 nan 8.190 nan 0.000 0.445 216 E N -0.168 119.906 120.200 -0.210 0.000 2.048 216 E HA -0.365 4.007 4.350 0.036 0.000 0.202 216 E C 2.244 178.804 176.600 -0.068 0.000 1.021 216 E CA 2.077 58.402 56.400 -0.125 0.000 0.825 216 E CB -0.241 29.406 29.700 -0.089 0.000 0.756 216 E HN 0.612 nan 8.360 nan 0.000 0.454 217 Q N 0.553 120.320 119.800 -0.055 0.000 1.935 217 Q HA -0.209 4.153 4.340 0.036 0.000 0.212 217 Q C 2.047 178.049 176.000 0.005 0.000 1.008 217 Q CA 1.602 57.391 55.803 -0.024 0.000 0.868 217 Q CB -0.418 28.303 28.738 -0.029 0.000 0.946 217 Q HN 0.198 nan 8.270 nan 0.000 0.418 218 L N 0.590 121.824 121.223 0.018 0.000 2.369 218 L HA -0.268 4.093 4.340 0.036 0.000 0.220 218 L C 2.202 179.174 176.870 0.170 0.000 1.119 218 L CA 1.881 56.794 54.840 0.122 0.000 0.780 218 L CB -1.322 40.866 42.059 0.214 0.000 0.906 218 L HN 0.510 nan 8.230 nan 0.000 0.442 219 Q N -0.969 118.880 119.800 0.082 0.000 2.204 219 Q HA -0.131 4.231 4.340 0.036 0.000 0.198 219 Q C 2.135 178.177 176.000 0.070 0.000 0.946 219 Q CA 0.498 56.348 55.803 0.078 0.000 0.859 219 Q CB 0.095 28.848 28.738 0.025 0.000 0.946 219 Q HN 0.396 nan 8.270 nan 0.000 0.474 220 K N 1.157 121.582 120.400 0.043 0.000 2.032 220 K HA -0.202 4.140 4.320 0.036 0.000 0.218 220 K C 1.945 178.575 176.600 0.051 0.000 1.054 220 K CA 1.990 58.297 56.287 0.034 0.000 0.941 220 K CB -0.336 32.175 32.500 0.017 0.000 0.720 220 K HN 0.234 nan 8.250 nan 0.000 0.449 221 V N -0.879 119.074 119.914 0.064 0.000 3.330 221 V HA -0.039 4.103 4.120 0.036 0.000 0.273 221 V C 0.531 176.695 176.094 0.117 0.000 1.179 221 V CA 1.599 63.946 62.300 0.078 0.000 1.174 221 V CB -1.108 30.762 31.823 0.080 0.000 0.794 221 V HN 0.554 nan 8.190 nan 0.000 0.527 222 R N -3.403 117.167 120.500 0.117 0.000 3.922 222 R HA -0.269 4.093 4.340 0.036 0.000 0.447 222 R C 0.891 177.290 176.300 0.166 0.000 1.035 222 R CA 1.403 57.577 56.100 0.123 0.000 1.289 222 R CB -2.753 27.601 30.300 0.090 0.000 1.906 222 R HN 0.614 nan 8.270 nan 0.000 0.540 223 F N 1.510 121.490 119.950 0.051 0.000 2.022 223 F HA 0.069 4.617 4.527 0.036 0.000 0.293 223 F C 1.324 177.173 175.800 0.082 0.000 1.142 223 F CA 1.445 59.478 58.000 0.054 0.000 1.177 223 F CB 0.083 39.103 39.000 0.034 0.000 0.982 223 F HN -0.014 nan 8.300 nan 0.000 0.473 224 I N 2.326 122.982 120.570 0.144 0.000 2.453 224 I HA -0.062 4.130 4.170 0.036 0.000 0.300 224 I C 1.446 177.603 176.117 0.066 0.000 1.159 224 I CA 0.470 61.798 61.300 0.047 0.000 1.379 224 I CB -0.234 37.898 38.000 0.220 0.000 1.460 224 I HN 0.362 nan 8.210 nan 0.000 0.601 225 T N 1.193 115.763 114.554 0.026 0.000 2.759 225 T HA -0.100 4.271 4.350 0.036 0.000 0.269 225 T C 0.339 175.100 174.700 0.101 0.000 1.042 225 T CA 1.017 63.173 62.100 0.093 0.000 1.140 225 T CB -0.150 68.827 68.868 0.183 0.000 0.864 225 T HN 0.542 nan 8.240 nan 0.000 0.455 226 D N -1.135 119.319 120.400 0.092 0.000 2.798 226 D HA 0.621 5.282 4.640 0.036 0.000 0.308 226 D C -1.247 175.159 176.300 0.177 0.000 1.187 226 D CA -0.651 53.434 54.000 0.141 0.000 1.033 226 D CB 1.362 42.242 40.800 0.133 0.000 1.445 226 D HN 0.057 nan 8.370 nan 0.000 0.550 227 T N 0.616 115.317 114.554 0.245 0.000 3.237 227 T HA 0.211 4.583 4.350 0.036 0.000 0.319 227 T C 0.326 175.167 174.700 0.234 0.000 1.037 227 T CA -0.621 61.630 62.100 0.251 0.000 1.048 227 T CB 1.245 70.311 68.868 0.331 0.000 1.081 227 T HN 0.132 nan 8.240 nan 0.000 0.455 228 L N 1.794 123.049 121.223 0.053 0.000 1.947 228 L HA 0.172 4.533 4.340 0.036 0.000 0.211 228 L C 1.800 178.619 176.870 -0.085 0.000 1.098 228 L CA 1.427 56.222 54.840 -0.074 0.000 0.767 228 L CB -1.333 40.578 42.059 -0.245 0.000 0.891 228 L HN 0.768 nan 8.230 nan 0.000 0.436 229 S N -0.973 114.655 115.700 -0.120 0.000 2.721 229 S HA 0.590 5.081 4.470 0.036 0.000 0.296 229 S C -0.479 174.188 174.600 0.113 0.000 1.093 229 S CA -0.492 57.684 58.200 -0.040 0.000 0.959 229 S CB 2.713 65.865 63.200 -0.079 0.000 1.301 229 S HN 0.297 nan 8.310 nan 0.000 0.550 230 K N -1.494 118.960 120.400 0.090 0.000 2.688 230 K HA 0.444 4.785 4.320 0.036 0.000 0.270 230 K C -1.325 175.325 176.600 0.084 0.000 1.013 230 K CA 0.097 56.449 56.287 0.108 0.000 0.924 230 K CB 1.131 33.642 32.500 0.020 0.000 1.378 230 K HN 1.161 nan 8.250 nan 0.000 0.402 231 G N 4.109 112.982 108.800 0.122 0.000 4.695 231 G HA2 0.154 4.136 3.960 0.036 0.000 0.229 231 G HA3 0.154 4.136 3.960 0.036 0.000 0.229 231 G C 0.296 175.271 174.900 0.124 0.000 2.630 231 G CA 0.214 45.380 45.100 0.111 0.000 0.626 231 G HN 0.874 nan 8.290 nan 0.000 0.234 232 E N -0.931 119.389 120.200 0.200 0.000 4.510 232 E HA -0.467 3.904 4.350 0.036 0.000 0.189 232 E C 1.423 178.064 176.600 0.069 0.000 1.322 232 E CA 2.812 59.276 56.400 0.107 0.000 2.269 232 E CB -1.988 27.687 29.700 -0.041 0.000 1.885 232 E HN 1.179 nan 8.360 nan 0.000 0.337 233 T N -0.004 114.590 114.554 0.066 0.000 3.188 233 T HA 0.406 4.777 4.350 0.036 0.000 0.250 233 T C 0.324 175.095 174.700 0.117 0.000 1.077 233 T CA 0.652 62.800 62.100 0.079 0.000 0.967 233 T CB 0.006 68.928 68.868 0.090 0.000 1.006 233 T HN 0.523 nan 8.240 nan 0.000 0.552 234 K N 0.005 120.490 120.400 0.143 0.000 2.583 234 K HA 0.505 4.847 4.320 0.036 0.000 0.260 234 K C -2.411 174.330 176.600 0.235 0.000 0.931 234 K CA -0.947 55.439 56.287 0.165 0.000 0.849 234 K CB 1.368 33.947 32.500 0.131 0.000 1.347 234 K HN 0.042 nan 8.250 nan 0.000 0.425 235 F N 5.086 125.051 119.950 0.026 0.000 2.569 235 F HA 0.648 5.196 4.527 0.037 0.000 0.312 235 F C -1.710 174.093 175.800 0.005 0.000 1.109 235 F CA -0.700 57.302 58.000 0.003 0.000 0.919 235 F CB 1.858 40.854 39.000 -0.007 0.000 1.211 235 F HN 0.458 nan 8.300 nan 0.000 0.446 236 M N 5.541 124.760 119.600 -0.635 0.000 2.326 236 M HA 0.708 5.210 4.480 0.036 0.000 0.292 236 M C -0.384 175.407 176.300 -0.849 0.000 1.081 236 M CA -0.599 54.328 55.300 -0.622 0.000 0.919 236 M CB 1.969 34.429 32.600 -0.234 0.000 1.634 236 M HN 0.852 nan 8.290 nan 0.000 0.451 237 G N 1.271 109.613 108.800 -0.764 0.000 2.554 237 G HA2 0.630 4.612 3.960 0.036 0.000 0.306 237 G HA3 0.630 4.612 3.960 0.036 0.000 0.306 237 G C -1.925 172.793 174.900 -0.303 0.000 1.320 237 G CA -0.580 44.216 45.100 -0.507 0.000 0.800 237 G HN 0.476 nan 8.290 nan 0.000 0.481 238 V N 0.910 120.720 119.914 -0.173 0.000 2.334 238 V HA 0.438 4.580 4.120 0.036 0.000 0.281 238 V C 0.918 176.909 176.094 -0.172 0.000 1.016 238 V CA -0.843 61.359 62.300 -0.162 0.000 0.832 238 V CB -0.290 31.456 31.823 -0.128 0.000 0.999 238 V HN 1.139 nan 8.190 nan 0.000 0.439 239 C N 2.984 122.103 119.300 -0.300 0.000 2.370 239 C HA 0.927 5.409 4.460 0.036 0.000 0.371 239 C C -0.109 174.596 174.990 -0.476 0.000 2.631 239 C CA -0.555 58.078 59.018 -0.642 0.000 1.819 239 C CB 1.244 28.116 27.740 -1.447 0.000 2.131 239 C HN 1.025 nan 8.230 nan 0.000 0.400 240 Q N -0.336 119.004 119.800 -0.766 0.000 3.293 240 Q HA 0.256 4.618 4.340 0.036 0.000 0.169 240 Q C -1.800 174.200 176.000 0.000 0.000 0.959 240 Q CA -0.361 55.255 55.803 -0.311 0.000 1.272 240 Q CB 0.297 28.831 28.738 -0.339 0.000 1.677 240 Q HN 0.872 nan 8.270 nan 0.000 0.616 241 L N 3.817 125.172 121.223 0.219 0.000 2.461 241 L HA 0.366 4.728 4.340 0.036 0.000 0.259 241 L C -1.854 175.178 176.870 0.270 0.000 1.248 241 L CA -1.001 54.059 54.840 0.367 0.000 0.823 241 L CB 0.247 42.490 42.059 0.307 0.000 1.111 241 L HN 0.562 nan 8.230 nan 0.000 0.516 242 P HA 0.334 nan 4.420 nan 0.000 0.286 242 P C -0.951 176.392 177.300 0.071 0.000 1.261 242 P CA -0.204 62.975 63.100 0.132 0.000 0.821 242 P CB 1.419 33.184 31.700 0.108 0.000 1.013 243 S N 0.574 116.278 115.700 0.005 0.000 2.753 243 S HA 0.789 5.281 4.470 0.036 0.000 0.302 243 S C 0.617 175.196 174.600 -0.034 0.000 1.104 243 S CA 0.242 58.408 58.200 -0.057 0.000 0.968 243 S CB 0.368 63.516 63.200 -0.087 0.000 1.278 243 S HN 0.350 nan 8.310 nan 0.000 0.549 244 E N -2.047 118.123 120.200 -0.050 0.000 2.101 244 E HA 0.462 4.834 4.350 0.036 0.000 0.121 244 E C -0.188 176.390 176.600 -0.037 0.000 0.753 244 E CA 1.466 57.847 56.400 -0.032 0.000 1.358 244 E CB -2.007 27.683 29.700 -0.017 0.000 1.965 244 E HN 2.324 nan 8.360 nan 0.000 0.515 250 Y N 1.361 121.624 120.300 -0.061 0.000 2.379 250 Y HA 0.255 4.827 4.550 0.036 0.000 0.337 250 Y C -1.587 174.237 175.900 -0.127 0.000 1.238 250 Y CA -1.358 56.701 58.100 -0.069 0.000 1.405 250 Y CB -0.249 38.176 38.460 -0.058 0.000 1.310 250 Y HN 0.195 nan 8.280 nan 0.000 0.569 251 P HA 0.142 nan 4.420 nan 0.000 0.282 251 P C -0.765 176.512 177.300 -0.039 0.000 1.249 251 P CA -0.297 62.818 63.100 0.025 0.000 0.806 251 P CB 0.532 32.285 31.700 0.089 0.000 0.984 252 H N 2.276 121.320 119.070 -0.042 0.000 2.764 252 H HA 0.267 4.845 4.556 0.036 0.000 0.341 252 H C 0.199 175.492 175.328 -0.058 0.000 1.072 252 H CA 0.193 56.159 56.048 -0.137 0.000 1.444 252 H CB 0.695 30.210 29.762 -0.413 0.000 1.458 252 H HN 0.260 nan 8.280 nan 0.000 0.572 253 R N 1.871 122.336 120.500 -0.059 0.000 2.561 253 R HA 0.260 4.622 4.340 0.036 0.000 0.297 253 R C -0.167 175.991 176.300 -0.238 0.000 0.969 253 R CA -0.996 55.017 56.100 -0.145 0.000 0.879 253 R CB 1.540 31.776 30.300 -0.107 0.000 1.178 253 R HN 0.419 nan 8.270 nan 0.000 0.445 254 R N 2.888 123.171 120.500 -0.363 0.000 2.486 254 R HA 0.080 4.442 4.340 0.036 0.000 0.303 254 R C 0.063 176.229 176.300 -0.224 0.000 0.958 254 R CA 0.540 56.426 56.100 -0.356 0.000 1.077 254 R CB -0.152 29.893 30.300 -0.425 0.000 0.921 254 R HN 0.765 nan 8.270 nan 0.000 0.406 255 I N 1.123 121.559 120.570 -0.222 0.000 2.865 255 I HA 0.436 4.628 4.170 0.036 0.000 0.302 255 I C -1.470 174.499 176.117 -0.247 0.000 1.140 255 I CA -0.794 60.406 61.300 -0.168 0.000 1.021 255 I CB 3.014 40.960 38.000 -0.090 0.000 1.233 255 I HN 0.306 nan 8.210 nan 0.000 0.427 256 D N 6.980 127.284 120.400 -0.161 0.000 2.855 256 D HA 0.489 5.150 4.640 0.036 0.000 0.241 256 D C -0.689 175.592 176.300 -0.031 0.000 1.277 256 D CA 0.016 53.913 54.000 -0.171 0.000 0.918 256 D CB 2.636 43.401 40.800 -0.058 0.000 1.462 256 D HN 0.449 nan 8.370 nan 0.000 0.559 257 I N 2.063 122.685 120.570 0.086 0.000 2.353 257 I HA 0.415 4.606 4.170 0.036 0.000 0.293 257 I C 0.735 176.936 176.117 0.140 0.000 0.992 257 I CA -0.489 60.920 61.300 0.182 0.000 1.268 257 I CB 1.198 39.385 38.000 0.312 0.000 1.387 257 I HN -0.005 nan 8.210 nan 0.000 0.478 258 R N 4.439 124.976 120.500 0.061 0.000 2.939 258 R HA 0.821 5.183 4.340 0.036 0.000 0.254 258 R C -1.540 174.800 176.300 0.066 0.000 1.123 258 R CA -1.036 55.088 56.100 0.040 0.000 1.020 258 R CB 2.079 32.329 30.300 -0.082 0.000 1.206 258 R HN 0.308 nan 8.270 nan 0.000 0.491 259 L N 0.894 122.173 121.223 0.093 0.000 2.518 259 L HA 0.610 4.972 4.340 0.036 0.000 0.257 259 L C -1.831 175.167 176.870 0.213 0.000 0.980 259 L CA -0.750 54.182 54.840 0.153 0.000 0.837 259 L CB 2.300 44.443 42.059 0.141 0.000 1.410 259 L HN 0.451 nan 8.230 nan 0.000 0.410 260 I N 3.248 123.987 120.570 0.281 0.000 2.918 260 I HA 0.426 4.618 4.170 0.036 0.000 0.301 260 I C -2.505 173.742 176.117 0.217 0.000 1.312 260 I CA -1.884 59.589 61.300 0.289 0.000 1.007 260 I CB 2.653 40.801 38.000 0.248 0.000 1.281 260 I HN 0.414 nan 8.210 nan 0.000 0.440 261 P HA 0.033 nan 4.420 nan 0.000 0.266 261 P C 0.337 177.523 177.300 -0.190 0.000 1.193 261 P CA -0.054 62.697 63.100 -0.580 0.000 0.770 261 P CB 0.741 32.136 31.700 -0.509 0.000 0.836 262 K N 1.638 121.915 120.400 -0.204 0.000 2.585 262 K HA -0.137 4.204 4.320 0.036 0.000 0.194 262 K C 1.141 177.780 176.600 0.066 0.000 1.037 262 K CA 1.135 57.371 56.287 -0.085 0.000 0.964 262 K CB 0.024 32.465 32.500 -0.098 0.000 0.787 262 K HN 0.494 nan 8.250 nan 0.000 0.488 263 D N -0.872 119.536 120.400 0.014 0.000 2.652 263 D HA -0.137 4.525 4.640 0.036 0.000 0.261 263 D C 1.283 177.662 176.300 0.131 0.000 1.024 263 D CA 0.456 54.498 54.000 0.071 0.000 0.958 263 D CB -0.494 40.300 40.800 -0.010 0.000 1.113 263 D HN 0.176 nan 8.370 nan 0.000 0.471 264 Q N -0.531 119.314 119.800 0.076 0.000 2.437 264 Q HA -0.122 4.239 4.340 0.036 0.000 0.210 264 Q C 1.599 177.697 176.000 0.163 0.000 0.972 264 Q CA 0.354 56.225 55.803 0.114 0.000 0.903 264 Q CB -0.366 28.429 28.738 0.096 0.000 0.967 264 Q HN 0.298 nan 8.270 nan 0.000 0.486 265 Y N 0.860 121.174 120.300 0.024 0.000 1.938 265 Y HA -0.425 4.147 4.550 0.036 0.000 0.253 265 Y C 1.704 177.536 175.900 -0.113 0.000 1.163 265 Y CA 2.011 60.068 58.100 -0.073 0.000 1.086 265 Y CB -0.912 37.459 38.460 -0.148 0.000 0.928 265 Y HN 0.104 nan 8.280 nan 0.000 0.493 266 Y N -0.825 119.468 120.300 -0.013 0.000 2.069 266 Y HA -0.381 4.190 4.550 0.036 0.000 0.278 266 Y C 2.942 178.802 175.900 -0.067 0.000 1.175 266 Y CA 1.896 59.926 58.100 -0.117 0.000 1.134 266 Y CB -1.380 37.063 38.460 -0.029 0.000 0.965 266 Y HN 0.273 nan 8.280 nan 0.000 0.498 267 C N -0.498 118.880 119.300 0.131 0.000 2.413 267 C HA -0.162 4.320 4.460 0.036 0.000 0.276 267 C C 3.042 178.089 174.990 0.095 0.000 1.236 267 C CA 1.091 60.167 59.018 0.097 0.000 1.735 267 C CB -1.669 26.120 27.740 0.082 0.000 2.031 267 C HN 0.770 nan 8.230 nan 0.000 0.474 268 G N 0.521 109.348 108.800 0.044 0.000 2.462 268 G HA2 -0.127 3.855 3.960 0.036 0.000 0.220 268 G HA3 -0.127 3.855 3.960 0.036 0.000 0.220 268 G C 1.566 176.531 174.900 0.109 0.000 1.121 268 G CA 1.389 46.515 45.100 0.043 0.000 0.758 268 G HN 0.442 nan 8.290 nan 0.000 0.559 269 V N 0.582 120.448 119.914 -0.080 0.000 2.270 269 V HA -0.103 4.039 4.120 0.036 0.000 0.245 269 V C 2.618 178.773 176.094 0.101 0.000 1.043 269 V CA 1.478 63.695 62.300 -0.139 0.000 1.014 269 V CB -0.634 30.901 31.823 -0.480 0.000 0.645 269 V HN 0.337 nan 8.190 nan 0.000 0.447 270 L N -0.511 120.789 121.223 0.129 0.000 2.043 270 L HA -0.243 4.119 4.340 0.036 0.000 0.212 270 L C 2.316 179.322 176.870 0.226 0.000 1.075 270 L CA 2.144 57.085 54.840 0.168 0.000 0.752 270 L CB -0.942 41.185 42.059 0.113 0.000 0.891 270 L HN 0.455 nan 8.230 nan 0.000 0.432 271 Y N -1.052 119.327 120.300 0.132 0.000 2.207 271 Y HA -0.287 4.285 4.550 0.036 0.000 0.287 271 Y C 1.835 177.791 175.900 0.092 0.000 1.156 271 Y CA 1.860 60.024 58.100 0.107 0.000 1.182 271 Y CB -0.212 38.334 38.460 0.144 0.000 0.979 271 Y HN 0.225 nan 8.280 nan 0.000 0.521 272 F N -1.262 118.828 119.950 0.235 0.000 2.797 272 F HA 0.054 4.603 4.527 0.037 0.000 0.302 272 F C 1.928 177.757 175.800 0.048 0.000 1.130 272 F CA 0.795 58.883 58.000 0.146 0.000 1.387 272 F CB -0.613 38.472 39.000 0.142 0.000 1.107 272 F HN -0.099 nan 8.300 nan 0.000 0.577 273 T N -1.475 113.189 114.554 0.183 0.000 3.081 273 T HA 0.295 4.666 4.350 0.036 0.000 0.250 273 T C 1.685 176.384 174.700 -0.002 0.000 1.100 273 T CA 0.450 62.605 62.100 0.090 0.000 1.038 273 T CB -0.508 68.406 68.868 0.077 0.000 0.962 273 T HN 0.378 nan 8.240 nan 0.000 0.516 274 G N 2.444 111.230 108.800 -0.023 0.000 2.549 274 G HA2 -0.310 3.671 3.960 0.036 0.000 0.338 274 G HA3 -0.310 3.671 3.960 0.036 0.000 0.338 274 G C 0.633 175.492 174.900 -0.068 0.000 1.342 274 G CA 0.437 45.504 45.100 -0.055 0.000 0.935 274 G HN 0.907 nan 8.290 nan 0.000 0.534 275 S N -1.047 114.657 115.700 0.006 0.000 2.602 275 S HA 0.294 4.786 4.470 0.036 0.000 0.257 275 S C 1.143 175.759 174.600 0.027 0.000 1.250 275 S CA 1.117 59.329 58.200 0.021 0.000 0.986 275 S CB 0.469 63.710 63.200 0.068 0.000 1.040 275 S HN 0.716 nan 8.310 nan 0.000 0.562 276 D N 0.741 121.122 120.400 -0.033 0.000 2.157 276 D HA -0.138 4.524 4.640 0.036 0.000 0.197 276 D C 2.016 178.308 176.300 -0.013 0.000 0.995 276 D CA 2.244 56.200 54.000 -0.074 0.000 0.860 276 D CB -0.342 40.431 40.800 -0.045 0.000 1.016 276 D HN 0.610 nan 8.370 nan 0.000 0.452 277 I N -0.427 120.156 120.570 0.022 0.000 2.300 277 I HA -0.266 3.926 4.170 0.036 0.000 0.252 277 I C 2.096 178.238 176.117 0.042 0.000 1.119 277 I CA 1.483 62.799 61.300 0.028 0.000 1.384 277 I CB -1.397 36.627 38.000 0.039 0.000 1.062 277 I HN 0.087 nan 8.210 nan 0.000 0.426 278 F N 2.979 122.916 119.950 -0.021 0.000 2.098 278 F HA -0.098 4.451 4.527 0.036 0.000 0.294 278 F C 2.032 177.848 175.800 0.027 0.000 1.107 278 F CA 1.932 59.940 58.000 0.014 0.000 1.234 278 F CB -0.499 38.506 39.000 0.008 0.000 1.002 278 F HN 0.107 nan 8.300 nan 0.000 0.472 279 N N -0.264 118.521 118.700 0.142 0.000 2.515 279 N HA 0.011 4.773 4.740 0.036 0.000 0.191 279 N C 1.373 176.850 175.510 -0.056 0.000 1.182 279 N CA 0.714 53.769 53.050 0.007 0.000 0.879 279 N CB -0.046 38.336 38.487 -0.176 0.000 0.984 279 N HN 0.382 nan 8.380 nan 0.000 0.453 280 K N 0.117 120.484 120.400 -0.054 0.000 2.365 280 K HA 0.206 4.548 4.320 0.036 0.000 0.195 280 K C 1.505 178.078 176.600 -0.046 0.000 1.079 280 K CA 0.345 56.606 56.287 -0.044 0.000 0.979 280 K CB -0.482 31.998 32.500 -0.033 0.000 0.929 280 K HN 0.165 nan 8.250 nan 0.000 0.523 281 N N -0.232 118.414 118.700 -0.090 0.000 2.354 281 N HA 0.085 4.847 4.740 0.036 0.000 0.179 281 N C 1.822 177.319 175.510 -0.021 0.000 1.021 281 N CA 1.197 54.205 53.050 -0.070 0.000 0.887 281 N CB 0.035 38.438 38.487 -0.141 0.000 0.974 281 N HN 0.373 nan 8.380 nan 0.000 0.437 282 M N 0.585 120.144 119.600 -0.068 0.000 2.193 282 M HA 0.039 4.541 4.480 0.036 0.000 0.265 282 M C 1.496 177.759 176.300 -0.062 0.000 1.071 282 M CA 0.959 56.235 55.300 -0.040 0.000 1.140 282 M CB 0.259 32.880 32.600 0.035 0.000 1.369 282 M HN -0.010 nan 8.290 nan 0.000 0.423 283 R N 0.725 121.207 120.500 -0.029 0.000 2.154 283 R HA -0.169 4.193 4.340 0.036 0.000 0.248 283 R C 2.024 178.319 176.300 -0.007 0.000 1.155 283 R CA 1.537 57.631 56.100 -0.010 0.000 0.979 283 R CB -1.687 28.618 30.300 0.007 0.000 0.869 283 R HN 0.505 nan 8.270 nan 0.000 0.452 284 A N 1.184 124.001 122.820 -0.004 0.000 1.827 284 A HA -0.225 4.117 4.320 0.036 0.000 0.215 284 A C 2.114 179.711 177.584 0.022 0.000 1.212 284 A CA 1.574 53.624 52.037 0.021 0.000 0.624 284 A CB -1.331 17.698 19.000 0.047 0.000 0.853 284 A HN 0.420 nan 8.150 nan 0.000 0.450 285 H N -0.714 118.249 119.070 -0.178 0.000 2.357 285 H HA -0.210 4.367 4.556 0.036 0.000 0.296 285 H C 2.408 177.588 175.328 -0.247 0.000 1.108 285 H CA 1.468 57.342 56.048 -0.289 0.000 1.273 285 H CB -0.047 29.283 29.762 -0.719 0.000 1.367 285 H HN 0.511 nan 8.280 nan 0.000 0.498 286 A N 0.628 123.365 122.820 -0.137 0.000 1.933 286 A HA -0.143 4.199 4.320 0.036 0.000 0.218 286 A C 2.311 179.928 177.584 0.056 0.000 1.175 286 A CA 1.152 53.176 52.037 -0.022 0.000 0.628 286 A CB -0.478 18.515 19.000 -0.012 0.000 0.814 286 A HN 0.339 nan 8.150 nan 0.000 0.444 287 L N -0.446 120.781 121.223 0.007 0.000 2.240 287 L HA 0.009 4.371 4.340 0.036 0.000 0.211 287 L C 2.040 178.882 176.870 -0.047 0.000 1.106 287 L CA 2.098 56.940 54.840 0.002 0.000 0.793 287 L CB -0.864 41.199 42.059 0.007 0.000 0.927 287 L HN 0.428 nan 8.230 nan 0.000 0.446 288 E N 0.732 120.886 120.200 -0.076 0.000 2.021 288 E HA -0.237 4.135 4.350 0.036 0.000 0.200 288 E C 1.755 178.269 176.600 -0.144 0.000 1.015 288 E CA 1.757 58.088 56.400 -0.114 0.000 0.824 288 E CB -0.149 29.427 29.700 -0.206 0.000 0.762 288 E HN 0.433 nan 8.360 nan 0.000 0.454 289 K N -0.396 119.893 120.400 -0.185 0.000 2.611 289 K HA 0.183 4.525 4.320 0.036 0.000 0.193 289 K C 0.284 176.775 176.600 -0.182 0.000 1.026 289 K CA 0.472 56.666 56.287 -0.155 0.000 1.063 289 K CB -0.182 32.254 32.500 -0.106 0.000 0.839 289 K HN 0.273 nan 8.250 nan 0.000 0.505 290 G N 1.538 110.243 108.800 -0.159 0.000 2.460 290 G HA2 -0.236 3.746 3.960 0.036 0.000 0.259 290 G HA3 -0.236 3.746 3.960 0.036 0.000 0.259 290 G C -0.807 173.910 174.900 -0.304 0.000 0.959 290 G CA -0.517 44.456 45.100 -0.211 0.000 1.330 290 G HN 0.194 nan 8.290 nan 0.000 0.451 291 F N -0.500 119.403 119.950 -0.078 0.000 2.690 291 F HA 0.657 5.206 4.527 0.036 0.000 0.311 291 F C 0.030 175.791 175.800 -0.066 0.000 1.111 291 F CA -0.273 57.680 58.000 -0.078 0.000 1.003 291 F CB 2.095 41.041 39.000 -0.090 0.000 1.283 291 F HN 0.411 nan 8.300 nan 0.000 0.442 292 T N 2.647 117.316 114.554 0.192 0.000 2.908 292 T HA 0.969 5.341 4.350 0.036 0.000 0.290 292 T C -0.870 173.866 174.700 0.059 0.000 1.034 292 T CA 0.019 62.173 62.100 0.091 0.000 1.010 292 T CB 1.058 69.963 68.868 0.062 0.000 1.068 292 T HN 0.964 nan 8.240 nan 0.000 0.481 293 I N 2.224 122.817 120.570 0.038 0.000 3.174 293 I HA 0.923 5.114 4.170 0.036 0.000 0.313 293 I C -0.534 175.615 176.117 0.053 0.000 1.155 293 I CA -1.205 60.110 61.300 0.025 0.000 0.977 293 I CB 1.843 39.840 38.000 -0.005 0.000 1.248 293 I HN 1.119 nan 8.210 nan 0.000 0.453 294 N N -0.561 118.174 118.700 0.057 0.000 3.106 294 N HA 0.300 5.062 4.740 0.036 0.000 0.253 294 N C 0.352 175.825 175.510 -0.061 0.000 1.506 294 N CA 0.091 53.167 53.050 0.043 0.000 0.876 294 N CB 0.946 39.467 38.487 0.056 0.000 1.452 294 N HN 0.738 nan 8.380 nan 0.000 0.542 295 E N 0.123 120.084 120.200 -0.398 0.000 2.187 295 E HA -0.269 4.102 4.350 0.036 0.000 0.199 295 E C 0.568 176.818 176.600 -0.584 0.000 1.004 295 E CA 1.931 57.740 56.400 -0.986 0.000 0.813 295 E CB -0.569 28.088 29.700 -1.738 0.000 0.736 295 E HN 0.730 nan 8.360 nan 0.000 0.468 296 Y N 0.525 120.783 120.300 -0.070 0.000 2.396 296 Y HA 0.301 4.872 4.550 0.036 0.000 0.292 296 Y C 1.574 177.476 175.900 0.004 0.000 1.128 296 Y CA 0.579 58.666 58.100 -0.022 0.000 1.194 296 Y CB 0.215 38.664 38.460 -0.018 0.000 1.124 296 Y HN 0.013 nan 8.280 nan 0.000 0.543 297 T N -1.180 113.442 114.554 0.113 0.000 2.686 297 T HA 0.312 4.684 4.350 0.036 0.000 0.308 297 T C -1.868 172.838 174.700 0.009 0.000 1.667 297 T CA -0.868 61.268 62.100 0.060 0.000 0.987 297 T CB 0.563 69.468 68.868 0.061 0.000 1.652 297 T HN 0.082 nan 8.240 nan 0.000 0.496 298 I N 2.824 123.359 120.570 -0.057 0.000 2.379 298 I HA 0.548 4.740 4.170 0.036 0.000 0.290 298 I C -0.434 175.599 176.117 -0.140 0.000 1.063 298 I CA -0.231 60.966 61.300 -0.171 0.000 1.351 298 I CB -0.119 37.648 38.000 -0.389 0.000 1.410 298 I HN 0.499 nan 8.210 nan 0.000 0.505 299 R N 7.909 128.388 120.500 -0.036 0.000 2.574 299 R HA 0.475 4.837 4.340 0.036 0.000 0.288 299 R C -2.698 173.759 176.300 0.261 0.000 1.004 299 R CA -1.948 54.188 56.100 0.058 0.000 0.895 299 R CB 1.386 31.715 30.300 0.048 0.000 1.191 299 R HN 0.393 nan 8.270 nan 0.000 0.444 300 P HA -0.037 nan 4.420 nan 0.000 0.265 300 P C -0.126 177.191 177.300 0.030 0.000 1.193 300 P CA -0.223 62.988 63.100 0.185 0.000 0.765 300 P CB 0.683 32.426 31.700 0.072 0.000 0.823 301 L N 2.759 123.930 121.223 -0.087 0.000 2.491 301 L HA 0.493 4.855 4.340 0.036 0.000 0.158 301 L C 1.443 178.279 176.870 -0.057 0.000 1.029 301 L CA 1.483 56.283 54.840 -0.065 0.000 1.656 301 L CB -0.830 41.179 42.059 -0.084 0.000 2.075 301 L HN 0.679 nan 8.230 nan 0.000 0.484 302 G N -3.151 105.613 108.800 -0.060 0.000 2.632 302 G HA2 0.522 4.504 3.960 0.036 0.000 0.292 302 G HA3 0.522 4.504 3.960 0.036 0.000 0.292 302 G C -1.649 173.224 174.900 -0.045 0.000 1.465 302 G CA -0.163 44.909 45.100 -0.047 0.000 0.824 302 G HN 0.583 nan 8.290 nan 0.000 0.509 303 V N 0.358 120.249 119.914 -0.039 0.000 2.326 303 V HA 0.700 4.842 4.120 0.036 0.000 0.249 303 V C 1.321 177.400 176.094 -0.025 0.000 1.114 303 V CA 1.789 64.068 62.300 -0.034 0.000 1.028 303 V CB -0.536 31.268 31.823 -0.032 0.000 1.170 303 V HN 2.593 nan 8.190 nan 0.000 0.494 304 T N 1.362 115.902 114.554 -0.023 0.000 5.279 304 T HA 0.334 4.705 4.350 0.036 0.000 0.266 304 T C 2.187 176.879 174.700 -0.014 0.000 2.220 304 T CA 1.665 63.755 62.100 -0.017 0.000 3.808 304 T CB -1.496 67.364 68.868 -0.013 0.000 0.179 304 T HN 2.658 nan 8.240 nan 0.000 0.894 305 G N -0.750 108.040 108.800 -0.017 0.000 3.922 305 G HA2 0.310 4.292 3.960 0.036 0.000 0.208 305 G HA3 0.310 4.292 3.960 0.036 0.000 0.208 305 G C 1.468 176.362 174.900 -0.009 0.000 1.491 305 G CA 1.383 46.476 45.100 -0.013 0.000 1.017 305 G HN 2.156 nan 8.290 nan 0.000 0.603 306 V N 0.975 120.885 119.914 -0.006 0.000 2.450 306 V HA 0.705 4.846 4.120 0.036 0.000 0.281 306 V C 0.738 176.827 176.094 -0.007 0.000 1.019 306 V CA 1.742 64.040 62.300 -0.003 0.000 1.062 306 V CB 0.020 31.843 31.823 0.000 0.000 0.979 306 V HN 2.518 nan 8.190 nan 0.000 0.477 307 A N 3.372 126.188 122.820 -0.005 0.000 2.489 307 A HA 1.027 5.368 4.320 0.036 0.000 0.293 307 A C -0.031 177.552 177.584 -0.002 0.000 1.004 307 A CA 0.249 52.280 52.037 -0.009 0.000 0.626 307 A CB 0.627 19.615 19.000 -0.020 0.000 1.345 307 A HN 2.786 nan 8.150 nan 0.000 0.447 308 G N -0.964 107.835 108.800 -0.002 0.000 2.344 308 G HA2 0.670 4.651 3.960 0.036 0.000 0.282 308 G HA3 0.670 4.651 3.960 0.036 0.000 0.282 308 G C -0.919 173.984 174.900 0.005 0.000 1.281 308 G CA 0.821 45.926 45.100 0.008 0.000 0.877 308 G HN 1.930 nan 8.290 nan 0.000 0.494 309 E N -0.455 119.750 120.200 0.008 0.000 4.598 309 E HA 0.166 4.538 4.350 0.036 0.000 0.359 309 E C -3.035 173.556 176.600 -0.014 0.000 1.097 309 E CA -0.653 55.746 56.400 -0.002 0.000 0.844 309 E CB 1.056 30.754 29.700 -0.004 0.000 1.107 309 E HN 0.486 nan 8.360 nan 0.000 0.602 310 P HA 0.124 nan 4.420 nan 0.000 0.270 310 P C -0.533 176.734 177.300 -0.056 0.000 1.242 310 P CA -0.221 62.856 63.100 -0.039 0.000 0.768 310 P CB 0.291 31.980 31.700 -0.018 0.000 0.820 311 L N 6.661 127.813 121.223 -0.119 0.000 2.464 311 L HA 0.355 4.717 4.340 0.036 0.000 0.264 311 L C -1.315 175.526 176.870 -0.048 0.000 1.199 311 L CA -1.385 53.380 54.840 -0.124 0.000 0.818 311 L CB -1.033 40.814 42.059 -0.353 0.000 1.102 311 L HN 0.354 nan 8.230 nan 0.000 0.473 312 P HA 0.139 nan 4.420 nan 0.000 0.273 312 P C -1.004 176.342 177.300 0.078 0.000 1.250 312 P CA -0.197 62.925 63.100 0.038 0.000 0.793 312 P CB 1.106 32.833 31.700 0.044 0.000 1.011 313 V N 1.814 121.763 119.914 0.058 0.000 2.675 313 V HA 0.048 4.190 4.120 0.036 0.000 0.266 313 V C 0.557 176.602 176.094 -0.082 0.000 0.974 313 V CA -0.253 62.074 62.300 0.046 0.000 0.890 313 V CB 1.118 33.003 31.823 0.103 0.000 1.055 313 V HN 0.519 nan 8.190 nan 0.000 0.477 314 D N 1.941 122.247 120.400 -0.156 0.000 2.088 314 D HA -0.031 4.631 4.640 0.036 0.000 0.196 314 D C 1.210 177.089 176.300 -0.701 0.000 0.983 314 D CA 1.791 55.624 54.000 -0.278 0.000 0.846 314 D CB 0.323 41.021 40.800 -0.170 0.000 0.992 314 D HN 0.663 nan 8.370 nan 0.000 0.448 315 S N -0.883 114.460 115.700 -0.596 0.000 2.806 315 S HA 0.306 4.798 4.470 0.036 0.000 0.315 315 S C 0.947 175.307 174.600 -0.400 0.000 1.127 315 S CA -0.847 56.915 58.200 -0.730 0.000 0.918 315 S CB 2.500 65.493 63.200 -0.344 0.000 1.240 315 S HN -0.001 nan 8.310 nan 0.000 0.552 316 E N 0.647 120.761 120.200 -0.144 0.000 2.021 316 E HA -0.234 4.138 4.350 0.036 0.000 0.200 316 E C 1.842 178.359 176.600 -0.138 0.000 1.015 316 E CA 1.854 58.233 56.400 -0.035 0.000 0.824 316 E CB -0.471 29.252 29.700 0.038 0.000 0.762 316 E HN 0.659 nan 8.360 nan 0.000 0.454 317 Q N 0.940 120.544 119.800 -0.326 0.000 2.389 317 Q HA -0.188 4.174 4.340 0.036 0.000 0.213 317 Q C 1.402 177.328 176.000 -0.122 0.000 0.989 317 Q CA 1.258 56.921 55.803 -0.233 0.000 0.891 317 Q CB -0.197 28.277 28.738 -0.440 0.000 0.923 317 Q HN 0.242 nan 8.270 nan 0.000 0.455 318 D N -0.291 119.979 120.400 -0.217 0.000 2.264 318 D HA -0.085 4.577 4.640 0.036 0.000 0.208 318 D C 1.593 177.510 176.300 -0.637 0.000 0.966 318 D CA 0.704 54.479 54.000 -0.375 0.000 0.864 318 D CB -0.039 40.572 40.800 -0.315 0.000 0.933 318 D HN 0.517 nan 8.370 nan 0.000 0.499 319 I N -2.630 117.798 120.570 -0.237 0.000 2.585 319 I HA -0.067 4.125 4.170 0.036 0.000 0.254 319 I C 1.560 177.653 176.117 -0.041 0.000 1.129 319 I CA 0.620 61.923 61.300 0.005 0.000 1.455 319 I CB -0.379 37.611 38.000 -0.016 0.000 1.111 319 I HN -0.271 nan 8.210 nan 0.000 0.433 320 F N 2.778 122.724 119.950 -0.007 0.000 2.333 320 F HA -0.141 4.408 4.527 0.036 0.000 0.300 320 F C 1.983 177.804 175.800 0.036 0.000 1.083 320 F CA 1.432 59.493 58.000 0.103 0.000 1.395 320 F CB -0.632 38.474 39.000 0.178 0.000 1.056 320 F HN 0.204 nan 8.300 nan 0.000 0.529 321 D N -1.467 118.952 120.400 0.032 0.000 2.137 321 D HA -0.150 4.511 4.640 0.036 0.000 0.202 321 D C 2.196 178.457 176.300 -0.064 0.000 0.970 321 D CA 1.137 55.089 54.000 -0.081 0.000 0.837 321 D CB -0.578 40.049 40.800 -0.288 0.000 0.981 321 D HN 0.171 nan 8.370 nan 0.000 0.475 322 Y N 1.081 121.360 120.300 -0.034 0.000 2.114 322 Y HA -0.126 4.446 4.550 0.036 0.000 0.282 322 Y C 2.139 178.021 175.900 -0.030 0.000 1.165 322 Y CA 0.794 58.809 58.100 -0.142 0.000 1.148 322 Y CB -0.743 37.425 38.460 -0.486 0.000 0.972 322 Y HN 0.088 nan 8.280 nan 0.000 0.504 323 I N -0.323 120.314 120.570 0.112 0.000 3.889 323 I HA 0.204 4.396 4.170 0.036 0.000 0.332 323 I C -0.365 175.783 176.117 0.052 0.000 1.493 323 I CA -0.561 60.790 61.300 0.084 0.000 1.158 323 I CB -0.732 37.228 38.000 -0.066 0.000 1.117 323 I HN 0.180 nan 8.210 nan 0.000 0.411 324 Q N -0.054 119.837 119.800 0.151 0.000 2.919 324 Q HA -0.231 4.131 4.340 0.036 0.000 0.090 324 Q C -1.908 174.324 176.000 0.386 0.000 1.541 324 Q CA 0.978 56.909 55.803 0.213 0.000 0.429 324 Q CB -1.414 27.419 28.738 0.158 0.000 0.628 324 Q HN 0.626 nan 8.270 nan 0.000 0.320 325 W N -0.142 121.278 121.300 0.201 0.000 3.059 325 W HA 0.608 5.289 4.660 0.036 0.000 0.329 325 W C -0.193 176.365 176.519 0.065 0.000 1.246 325 W CA -0.110 57.346 57.345 0.185 0.000 1.190 325 W CB 0.794 30.457 29.460 0.338 0.000 1.423 325 W HN 0.898 nan 8.180 nan 0.000 0.571 326 R N 0.940 121.472 120.500 0.053 0.000 2.459 326 R HA 0.379 4.740 4.340 0.036 0.000 0.281 326 R C -0.529 175.591 176.300 -0.300 0.000 1.050 326 R CA -0.578 55.477 56.100 -0.076 0.000 1.055 326 R CB -0.095 30.151 30.300 -0.090 0.000 1.045 326 R HN 0.539 nan 8.270 nan 0.000 0.495 327 Y N 2.554 122.633 120.300 -0.367 0.000 2.601 327 Y HA 0.017 4.588 4.550 0.036 0.000 0.349 327 Y C 0.777 176.384 175.900 -0.489 0.000 1.274 327 Y CA 0.025 57.811 58.100 -0.523 0.000 1.863 327 Y CB -0.356 37.991 38.460 -0.188 0.000 1.629 327 Y HN 0.666 nan 8.280 nan 0.000 0.439 328 R N 4.882 124.898 120.500 -0.807 0.000 2.824 328 R HA 0.000 4.362 4.340 0.036 0.000 0.240 328 R C 0.035 176.047 176.300 -0.480 0.000 1.548 328 R CA 0.006 55.796 56.100 -0.517 0.000 1.119 328 R CB -0.310 29.839 30.300 -0.252 0.000 1.189 328 R HN 0.712 nan 8.270 nan 0.000 0.596 329 E N 3.417 123.213 120.200 -0.673 0.000 2.508 329 E HA -0.137 4.235 4.350 0.036 0.000 0.266 329 E C -1.486 174.924 176.600 -0.318 0.000 1.010 329 E CA -0.976 55.073 56.400 -0.585 0.000 0.955 329 E CB 0.429 29.837 29.700 -0.486 0.000 0.946 329 E HN 0.354 nan 8.360 nan 0.000 0.454 330 P HA -0.365 nan 4.420 nan 0.000 0.214 330 P C 1.207 178.376 177.300 -0.218 0.000 1.164 330 P CA 2.050 65.042 63.100 -0.180 0.000 0.942 330 P CB -0.104 31.531 31.700 -0.108 0.000 0.791 331 K N -0.380 119.909 120.400 -0.187 0.000 2.071 331 K HA -0.250 4.091 4.320 0.036 0.000 0.217 331 K C 1.340 177.838 176.600 -0.169 0.000 1.054 331 K CA 2.434 58.621 56.287 -0.166 0.000 0.937 331 K CB -1.439 30.972 32.500 -0.148 0.000 0.719 331 K HN 0.114 nan 8.250 nan 0.000 0.454 332 D N 0.922 121.212 120.400 -0.183 0.000 2.363 332 D HA -0.025 4.636 4.640 0.036 0.000 0.226 332 D C 0.437 176.623 176.300 -0.189 0.000 1.020 332 D CA 0.422 54.328 54.000 -0.158 0.000 0.892 332 D CB -0.022 40.686 40.800 -0.152 0.000 0.900 332 D HN 0.328 nan 8.370 nan 0.000 0.531 333 R N 0.666 120.947 120.500 -0.365 0.000 4.902 333 R HA 0.157 4.519 4.340 0.036 0.000 0.201 333 R C 1.037 176.931 176.300 -0.677 0.000 2.020 333 R CA -0.120 55.447 56.100 -0.888 0.000 1.674 333 R CB -0.018 29.656 30.300 -1.042 0.000 1.349 333 R HN -0.087 nan 8.270 nan 0.000 0.813 334 S N 0.588 116.197 115.700 -0.150 0.000 2.460 334 S HA -0.031 4.461 4.470 0.036 0.000 0.226 334 S C 0.660 175.442 174.600 0.303 0.000 1.057 334 S CA 0.503 58.724 58.200 0.035 0.000 0.948 334 S CB 0.356 63.556 63.200 0.001 0.000 0.822 334 S HN 0.617 nan 8.310 nan 0.000 0.512 335 E N 0.000 120.483 120.200 0.472 0.000 2.725 335 E HA 0.000 4.372 4.350 0.036 0.000 0.291 335 E CA 0.000 56.563 56.400 0.272 0.000 0.976 335 E CB 0.000 29.748 29.700 0.080 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440