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 2xd3_1_A DATA FIRST_RESID 42 DATA SEQUENCE ELTVYVDEGY KSYIEEVAKA YEKEAGVKVT LKTGDALGGL DKLSLDNQNG DATA SEQUENCE NVPDVMMAPY DRVGSLGSDG QLSEVKLSDG AKTDDTTKSL VTAANGKVYG DATA SEQUENCE APAVIESLVM YYNKDLVKDA PKTFADLENL AKDSKYAFAG EDGKTTAFLA DATA SEQUENCE DWTNFYYTYG LLAGNGAYVF GQNGKDAKDI GLANDGSIVG INYAKSWYEK DATA SEQUENCE WPKGMQDTEG AGNLIQTQFQ EGKTAAIIDG PWKAQAFKDA KVNYGVATIP DATA SEQUENCE TLPNGKEYAA FGGGKAWVIP QAVKNLEASQ KFVDFLVATE QQKVLYDKTN DATA SEQUENCE EIPANTEARS YAEGKNDELT TAVIKQFKNT QPLPNISQMS AVWDPAKNML DATA SEQUENCE FDAVSGQKDA KTAANDAVTL IKETL 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 42 E HA 0.000 nan 4.350 nan 0.000 0.291 42 E C 0.000 176.561 176.600 -0.066 0.000 1.382 42 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 42 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 43 L N 0.651 121.821 121.223 -0.089 0.000 2.735 43 L HA 0.398 4.739 4.340 0.000 0.000 0.258 43 L C -1.446 175.356 176.870 -0.112 0.000 0.920 43 L CA 0.127 54.902 54.840 -0.108 0.000 0.958 43 L CB 2.439 44.388 42.059 -0.183 0.000 1.499 43 L HN 0.236 nan 8.230 nan 0.000 0.441 44 T N 2.947 117.470 114.554 -0.051 0.000 2.792 44 T HA 0.724 5.074 4.350 0.000 0.000 0.280 44 T C -0.772 173.954 174.700 0.042 0.000 0.990 44 T CA -0.426 61.669 62.100 -0.009 0.000 0.960 44 T CB 1.650 70.532 68.868 0.024 0.000 0.939 44 T HN 0.241 nan 8.240 nan 0.000 0.439 45 V N 4.256 124.207 119.914 0.063 0.000 2.398 45 V HA 0.368 4.489 4.120 0.000 0.000 0.286 45 V C -0.943 175.272 176.094 0.201 0.000 1.026 45 V CA -0.921 61.465 62.300 0.144 0.000 0.868 45 V CB 1.035 32.943 31.823 0.142 0.000 0.982 45 V HN 0.846 nan 8.190 nan 0.000 0.443 46 Y N 6.524 126.894 120.300 0.117 0.000 2.342 46 Y HA 0.672 5.222 4.550 0.000 0.000 0.338 46 Y C -0.265 175.722 175.900 0.145 0.000 0.965 46 Y CA -0.536 57.628 58.100 0.108 0.000 1.159 46 Y CB 1.391 39.895 38.460 0.073 0.000 1.157 46 Y HN 0.516 nan 8.280 nan 0.000 0.486 47 V N 1.918 121.657 119.914 -0.292 0.000 3.159 47 V HA 0.467 4.587 4.120 0.000 0.000 0.308 47 V C -0.723 175.240 176.094 -0.218 0.000 1.190 47 V CA -1.312 60.914 62.300 -0.123 0.000 1.037 47 V CB 1.747 33.674 31.823 0.172 0.000 1.060 47 V HN 0.727 nan 8.190 nan 0.000 0.437 48 D N 0.620 121.023 120.400 0.005 0.000 2.449 48 D HA 0.046 4.686 4.640 0.000 0.000 0.236 48 D C 1.213 177.533 176.300 0.033 0.000 1.149 48 D CA 0.951 54.961 54.000 0.016 0.000 0.878 48 D CB 1.338 42.188 40.800 0.083 0.000 1.198 48 D HN 0.946 nan 8.370 nan 0.000 0.446 49 E N 2.279 122.452 120.200 -0.045 0.000 2.108 49 E HA -0.232 4.118 4.350 0.000 0.000 0.203 49 E C 2.019 178.581 176.600 -0.063 0.000 1.022 49 E CA 2.153 58.528 56.400 -0.042 0.000 0.823 49 E CB -0.675 28.993 29.700 -0.052 0.000 0.744 49 E HN 0.656 nan 8.360 nan 0.000 0.456 50 G N -1.703 106.991 108.800 -0.177 0.000 2.537 50 G HA2 -0.249 3.712 3.960 0.000 0.000 0.220 50 G HA3 -0.249 3.712 3.960 0.000 0.000 0.220 50 G C 0.759 175.415 174.900 -0.407 0.000 1.111 50 G CA 1.100 46.005 45.100 -0.325 0.000 0.748 50 G HN 0.429 nan 8.290 nan 0.000 0.564 51 Y N -0.899 119.435 120.300 0.056 0.000 2.467 51 Y HA 0.268 4.818 4.550 0.001 0.000 0.250 51 Y C 2.313 178.326 175.900 0.189 0.000 1.155 51 Y CA -0.005 58.190 58.100 0.158 0.000 1.249 51 Y CB 0.454 39.038 38.460 0.206 0.000 1.146 51 Y HN 0.109 nan 8.280 nan 0.000 0.524 52 K N 0.424 120.942 120.400 0.196 0.000 2.009 52 K HA -0.231 4.089 4.320 0.000 0.000 0.210 52 K C 2.455 179.139 176.600 0.139 0.000 1.049 52 K CA 1.819 58.189 56.287 0.139 0.000 0.929 52 K CB -0.277 32.263 32.500 0.067 0.000 0.714 52 K HN 0.166 nan 8.250 nan 0.000 0.440 53 S N -0.508 115.271 115.700 0.131 0.000 2.368 53 S HA -0.205 4.265 4.470 0.000 0.000 0.225 53 S C 1.881 176.585 174.600 0.174 0.000 1.030 53 S CA 1.280 59.553 58.200 0.122 0.000 0.999 53 S CB -0.556 62.703 63.200 0.099 0.000 0.844 53 S HN 0.535 nan 8.310 nan 0.000 0.459 54 Y N 1.974 122.348 120.300 0.123 0.000 2.097 54 Y HA -0.103 4.447 4.550 0.000 0.000 0.282 54 Y C 1.975 177.969 175.900 0.157 0.000 1.152 54 Y CA 1.727 59.921 58.100 0.156 0.000 1.136 54 Y CB -0.492 38.109 38.460 0.235 0.000 0.975 54 Y HN 0.247 nan 8.280 nan 0.000 0.498 55 I N 0.724 121.329 120.570 0.059 0.000 2.315 55 I HA -0.228 3.942 4.170 0.000 0.000 0.248 55 I C 2.247 178.350 176.117 -0.023 0.000 1.117 55 I CA 1.405 62.677 61.300 -0.046 0.000 1.404 55 I CB -1.333 36.739 38.000 0.120 0.000 1.071 55 I HN 0.395 nan 8.210 nan 0.000 0.419 56 E N 0.540 120.754 120.200 0.023 0.000 2.058 56 E HA -0.281 4.069 4.350 0.000 0.000 0.194 56 E C 2.112 178.718 176.600 0.011 0.000 0.997 56 E CA 1.654 58.066 56.400 0.021 0.000 0.801 56 E CB -0.101 29.620 29.700 0.036 0.000 0.746 56 E HN 0.499 nan 8.360 nan 0.000 0.450 57 E N 0.357 120.559 120.200 0.003 0.000 2.047 57 E HA -0.169 4.181 4.350 0.000 0.000 0.191 57 E C 2.109 178.716 176.600 0.011 0.000 0.987 57 E CA 1.146 57.553 56.400 0.013 0.000 0.799 57 E CB 0.161 29.880 29.700 0.032 0.000 0.752 57 E HN 0.044 nan 8.360 nan 0.000 0.449 58 V N 1.391 121.259 119.914 -0.076 0.000 2.343 58 V HA -0.272 3.848 4.120 0.000 0.000 0.247 58 V C 2.495 178.710 176.094 0.201 0.000 1.051 58 V CA 1.766 64.079 62.300 0.021 0.000 1.036 58 V CB -0.846 30.832 31.823 -0.243 0.000 0.654 58 V HN 0.470 nan 8.190 nan 0.000 0.451 59 A N -0.488 122.403 122.820 0.117 0.000 1.892 59 A HA -0.284 4.036 4.320 0.000 0.000 0.218 59 A C 2.329 179.950 177.584 0.062 0.000 1.188 59 A CA 2.135 54.218 52.037 0.077 0.000 0.631 59 A CB -0.551 18.441 19.000 -0.013 0.000 0.822 59 A HN 0.465 nan 8.150 nan 0.000 0.447 60 K N -0.699 119.728 120.400 0.046 0.000 2.113 60 K HA -0.184 4.136 4.320 0.000 0.000 0.208 60 K C 2.254 178.880 176.600 0.045 0.000 1.047 60 K CA 1.374 57.679 56.287 0.031 0.000 0.928 60 K CB -0.316 32.203 32.500 0.031 0.000 0.716 60 K HN 0.500 nan 8.250 nan 0.000 0.446 61 A N 0.012 122.896 122.820 0.106 0.000 1.898 61 A HA -0.148 4.172 4.320 0.000 0.000 0.214 61 A C 1.980 179.593 177.584 0.048 0.000 1.183 61 A CA 0.843 52.964 52.037 0.140 0.000 0.622 61 A CB -0.631 18.538 19.000 0.282 0.000 0.824 61 A HN 0.343 nan 8.150 nan 0.000 0.444 62 Y N 0.696 120.897 120.300 -0.165 0.000 2.224 62 Y HA -0.168 4.382 4.550 0.000 0.000 0.289 62 Y C 2.276 177.995 175.900 -0.302 0.000 1.146 62 Y CA 1.930 59.733 58.100 -0.495 0.000 1.182 62 Y CB -0.235 38.019 38.460 -0.342 0.000 0.983 62 Y HN 0.525 nan 8.280 nan 0.000 0.524 63 E N -0.199 119.902 120.200 -0.166 0.000 2.077 63 E HA -0.204 4.146 4.350 0.000 0.000 0.193 63 E C 2.104 178.589 176.600 -0.191 0.000 0.989 63 E CA 1.214 57.497 56.400 -0.196 0.000 0.800 63 E CB 0.026 29.664 29.700 -0.103 0.000 0.746 63 E HN 0.423 nan 8.360 nan 0.000 0.452 64 K N 0.321 120.642 120.400 -0.131 0.000 2.025 64 K HA -0.178 4.142 4.320 0.000 0.000 0.207 64 K C 2.215 178.733 176.600 -0.137 0.000 1.049 64 K CA 1.363 57.590 56.287 -0.100 0.000 0.933 64 K CB -0.108 32.369 32.500 -0.039 0.000 0.714 64 K HN 0.200 nan 8.250 nan 0.000 0.438 65 E N 0.750 120.837 120.200 -0.188 0.000 2.005 65 E HA -0.065 4.285 4.350 0.000 0.000 0.191 65 E C 0.552 176.985 176.600 -0.279 0.000 0.987 65 E CA 0.659 56.945 56.400 -0.191 0.000 0.814 65 E CB 0.044 29.646 29.700 -0.163 0.000 0.772 65 E HN 0.222 nan 8.360 nan 0.000 0.453 66 A N -0.280 122.228 122.820 -0.520 0.000 2.240 66 A HA 0.538 4.858 4.320 0.000 0.000 0.292 66 A C 0.618 177.930 177.584 -0.453 0.000 1.121 66 A CA 0.064 51.784 52.037 -0.529 0.000 0.851 66 A CB 0.833 19.328 19.000 -0.842 0.000 1.167 66 A HN 0.380 nan 8.150 nan 0.000 0.503 67 G N -0.463 108.130 108.800 -0.344 0.000 4.649 67 G HA2 0.509 4.469 3.960 0.000 0.000 0.312 67 G HA3 0.509 4.469 3.960 0.000 0.000 0.312 67 G C -0.800 173.964 174.900 -0.226 0.000 1.403 67 G CA -0.018 44.938 45.100 -0.241 0.000 1.248 67 G HN 0.617 nan 8.290 nan 0.000 0.581 68 V N 0.274 120.011 119.914 -0.295 0.000 2.638 68 V HA 0.420 4.540 4.120 0.000 0.000 0.306 68 V C -0.190 175.812 176.094 -0.153 0.000 1.052 68 V CA -1.347 60.836 62.300 -0.195 0.000 0.885 68 V CB 2.216 33.956 31.823 -0.138 0.000 0.999 68 V HN 0.458 nan 8.190 nan 0.000 0.424 69 K N 3.593 123.921 120.400 -0.119 0.000 2.285 69 K HA 0.574 4.894 4.320 0.000 0.000 0.286 69 K C -1.148 175.365 176.600 -0.144 0.000 1.072 69 K CA -0.264 55.957 56.287 -0.110 0.000 0.913 69 K CB 1.276 33.726 32.500 -0.083 0.000 1.067 69 K HN 0.479 nan 8.250 nan 0.000 0.479 70 V N 4.635 124.440 119.914 -0.181 0.000 2.328 70 V HA 0.195 4.316 4.120 0.000 0.000 0.278 70 V C 0.081 176.083 176.094 -0.153 0.000 1.021 70 V CA -0.684 61.452 62.300 -0.274 0.000 0.838 70 V CB 1.123 32.614 31.823 -0.554 0.000 0.999 70 V HN 0.924 nan 8.190 nan 0.000 0.447 71 T N 6.231 120.719 114.554 -0.111 0.000 2.867 71 T HA 0.711 5.061 4.350 0.000 0.000 0.282 71 T C -0.628 174.059 174.700 -0.022 0.000 1.000 71 T CA -0.571 61.498 62.100 -0.051 0.000 1.042 71 T CB 0.974 69.822 68.868 -0.032 0.000 0.973 71 T HN 0.558 nan 8.240 nan 0.000 0.465 72 L N 2.238 123.464 121.223 0.005 0.000 2.325 72 L HA 0.811 5.151 4.340 0.000 0.000 0.278 72 L C -0.409 176.489 176.870 0.047 0.000 1.023 72 L CA -0.724 54.137 54.840 0.035 0.000 0.811 72 L CB 1.322 43.409 42.059 0.046 0.000 1.249 72 L HN 0.604 nan 8.230 nan 0.000 0.431 73 K N 1.347 121.791 120.400 0.072 0.000 2.345 73 K HA 0.658 4.978 4.320 0.000 0.000 0.255 73 K C -1.010 175.577 176.600 -0.021 0.000 0.934 73 K CA -0.462 55.880 56.287 0.091 0.000 0.801 73 K CB 1.839 34.466 32.500 0.211 0.000 1.137 73 K HN 0.897 nan 8.250 nan 0.000 0.424 74 T N 1.264 115.784 114.554 -0.056 0.000 2.855 74 T HA 0.782 5.132 4.350 0.000 0.000 0.281 74 T C -0.642 173.928 174.700 -0.216 0.000 1.007 74 T CA -0.390 61.609 62.100 -0.169 0.000 1.009 74 T CB 1.627 70.459 68.868 -0.060 0.000 0.983 74 T HN 0.837 nan 8.240 nan 0.000 0.455 75 G N 1.272 109.851 108.800 -0.368 0.000 2.316 75 G HA2 0.280 4.241 3.960 0.000 0.000 0.296 75 G HA3 0.280 4.241 3.960 0.000 0.000 0.296 75 G C -1.640 173.187 174.900 -0.122 0.000 1.399 75 G CA -0.869 44.135 45.100 -0.161 0.000 0.833 75 G HN 0.625 nan 8.290 nan 0.000 0.565 76 D N 0.601 121.040 120.400 0.065 0.000 2.472 76 D HA 0.316 4.956 4.640 0.000 0.000 0.248 76 D C 1.575 177.960 176.300 0.141 0.000 1.174 76 D CA 0.675 54.711 54.000 0.060 0.000 0.883 76 D CB 1.510 42.344 40.800 0.056 0.000 1.149 76 D HN 0.593 nan 8.370 nan 0.000 0.488 77 A N 4.915 127.764 122.820 0.048 0.000 1.858 77 A HA -0.163 4.157 4.320 0.000 0.000 0.216 77 A C 2.402 180.023 177.584 0.061 0.000 1.190 77 A CA 0.939 53.027 52.037 0.084 0.000 0.617 77 A CB -0.456 18.521 19.000 -0.039 0.000 0.827 77 A HN 0.745 nan 8.150 nan 0.000 0.443 78 L N -0.730 120.471 121.223 -0.037 0.000 2.093 78 L HA -0.104 4.236 4.340 0.000 0.000 0.208 78 L C 2.832 179.683 176.870 -0.032 0.000 1.085 78 L CA 1.005 55.800 54.840 -0.075 0.000 0.755 78 L CB -0.880 41.098 42.059 -0.134 0.000 0.904 78 L HN 0.509 nan 8.230 nan 0.000 0.435 79 G N -0.098 108.706 108.800 0.005 0.000 2.418 79 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 79 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 79 G C 1.598 176.497 174.900 -0.002 0.000 1.158 79 G CA 0.745 45.854 45.100 0.014 0.000 0.771 79 G HN 0.481 nan 8.290 nan 0.000 0.545 80 G N 0.837 109.662 108.800 0.042 0.000 2.442 80 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 80 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 80 G C 1.790 176.596 174.900 -0.158 0.000 1.141 80 G CA 0.780 45.759 45.100 -0.201 0.000 0.763 80 G HN 0.437 nan 8.290 nan 0.000 0.554 81 L N 0.296 121.481 121.223 -0.062 0.000 2.109 81 L HA 0.007 4.347 4.340 0.000 0.000 0.207 81 L C 2.397 179.230 176.870 -0.060 0.000 1.086 81 L CA 0.806 55.609 54.840 -0.061 0.000 0.760 81 L CB -0.325 41.704 42.059 -0.051 0.000 0.910 81 L HN 0.046 nan 8.230 nan 0.000 0.437 82 D N 0.847 121.215 120.400 -0.053 0.000 2.182 82 D HA -0.194 4.446 4.640 0.000 0.000 0.201 82 D C 1.926 178.198 176.300 -0.046 0.000 0.986 82 D CA 1.339 55.314 54.000 -0.042 0.000 0.847 82 D CB -0.037 40.743 40.800 -0.033 0.000 0.942 82 D HN 0.489 nan 8.370 nan 0.000 0.467 83 K N 0.132 120.493 120.400 -0.065 0.000 2.374 83 K HA 0.084 4.404 4.320 0.000 0.000 0.196 83 K C 1.845 178.400 176.600 -0.075 0.000 1.023 83 K CA -0.164 56.083 56.287 -0.067 0.000 1.103 83 K CB 0.054 32.506 32.500 -0.079 0.000 0.848 83 K HN -0.015 nan 8.250 nan 0.000 0.528 84 L N 1.949 123.125 121.223 -0.079 0.000 2.012 84 L HA -0.178 4.162 4.340 0.000 0.000 0.210 84 L C 2.467 179.306 176.870 -0.051 0.000 1.073 84 L CA 1.881 56.678 54.840 -0.072 0.000 0.748 84 L CB -0.847 41.174 42.059 -0.064 0.000 0.891 84 L HN 0.357 nan 8.230 nan 0.000 0.431 85 S N -1.082 114.592 115.700 -0.043 0.000 2.370 85 S HA -0.206 4.265 4.470 0.000 0.000 0.226 85 S C 2.005 176.588 174.600 -0.029 0.000 1.033 85 S CA 1.720 59.900 58.200 -0.033 0.000 1.011 85 S CB -0.528 62.655 63.200 -0.028 0.000 0.852 85 S HN 0.436 nan 8.310 nan 0.000 0.457 86 L N 1.792 122.996 121.223 -0.032 0.000 2.093 86 L HA 0.007 4.347 4.340 0.000 0.000 0.208 86 L C 1.709 178.561 176.870 -0.031 0.000 1.085 86 L CA 2.008 56.831 54.840 -0.028 0.000 0.755 86 L CB -0.845 41.197 42.059 -0.028 0.000 0.904 86 L HN 0.192 nan 8.230 nan 0.000 0.435 87 D N -0.534 119.841 120.400 -0.042 0.000 2.144 87 D HA -0.163 4.478 4.640 0.000 0.000 0.200 87 D C 1.911 178.193 176.300 -0.030 0.000 0.978 87 D CA 1.277 55.252 54.000 -0.043 0.000 0.833 87 D CB -0.238 40.522 40.800 -0.066 0.000 0.961 87 D HN 0.511 nan 8.370 nan 0.000 0.470 88 N N 0.391 119.075 118.700 -0.027 0.000 2.149 88 N HA -0.152 4.588 4.740 0.000 0.000 0.188 88 N C 1.794 177.297 175.510 -0.013 0.000 1.019 88 N CA 0.678 53.718 53.050 -0.017 0.000 0.857 88 N CB 0.055 38.532 38.487 -0.016 0.000 0.997 88 N HN 0.274 nan 8.380 nan 0.000 0.426 89 Q N 0.493 120.284 119.800 -0.015 0.000 2.096 89 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 89 Q C 1.274 177.268 176.000 -0.010 0.000 0.982 89 Q CA 1.348 57.144 55.803 -0.011 0.000 0.850 89 Q CB -0.243 28.487 28.738 -0.012 0.000 0.901 89 Q HN 0.704 nan 8.270 nan 0.000 0.422 90 N N -1.548 117.144 118.700 -0.012 0.000 2.353 90 N HA 0.040 4.780 4.740 0.000 0.000 0.185 90 N C 1.193 176.698 175.510 -0.009 0.000 1.098 90 N CA 0.746 53.790 53.050 -0.010 0.000 0.872 90 N CB 0.999 39.479 38.487 -0.012 0.000 0.970 90 N HN 0.287 nan 8.380 nan 0.000 0.467 91 G N 1.506 110.301 108.800 -0.009 0.000 2.253 91 G HA2 -0.306 3.654 3.960 0.000 0.000 0.251 91 G HA3 -0.306 3.654 3.960 0.000 0.000 0.251 91 G C -0.153 174.742 174.900 -0.008 0.000 0.998 91 G CA 0.079 45.176 45.100 -0.006 0.000 0.621 91 G HN 0.483 nan 8.290 nan 0.000 0.524 92 N N 1.164 119.856 118.700 -0.013 0.000 2.971 92 N HA 0.426 5.166 4.740 0.000 0.000 0.294 92 N C 0.198 175.692 175.510 -0.027 0.000 1.210 92 N CA 0.621 53.661 53.050 -0.016 0.000 1.157 92 N CB 0.755 39.231 38.487 -0.018 0.000 1.450 92 N HN 0.808 nan 8.380 nan 0.000 0.527 93 V N -1.190 118.712 119.914 -0.020 0.000 2.769 93 V HA 0.723 4.844 4.120 0.000 0.000 0.312 93 V C -2.109 173.980 176.094 -0.009 0.000 1.058 93 V CA -2.360 59.923 62.300 -0.027 0.000 0.952 93 V CB 1.669 33.483 31.823 -0.016 0.000 1.019 93 V HN 0.138 nan 8.190 nan 0.000 0.445 94 P HA 0.301 nan 4.420 nan 0.000 0.274 94 P C -0.155 177.178 177.300 0.055 0.000 1.246 94 P CA -0.124 63.002 63.100 0.043 0.000 0.795 94 P CB 0.914 32.670 31.700 0.094 0.000 1.006 95 D N -0.804 119.634 120.400 0.063 0.000 2.213 95 D HA 0.050 4.690 4.640 0.000 0.000 0.205 95 D C 0.269 176.629 176.300 0.099 0.000 0.961 95 D CA 1.214 55.251 54.000 0.062 0.000 0.853 95 D CB 0.424 41.245 40.800 0.034 0.000 0.967 95 D HN 0.092 nan 8.370 nan 0.000 0.496 96 V N 1.674 121.669 119.914 0.135 0.000 2.851 96 V HA 0.412 4.532 4.120 0.000 0.000 0.307 96 V C -0.187 176.061 176.094 0.257 0.000 1.129 96 V CA -0.787 61.624 62.300 0.184 0.000 0.932 96 V CB 2.364 34.288 31.823 0.167 0.000 1.024 96 V HN 0.033 nan 8.190 nan 0.000 0.426 97 M N 2.793 122.578 119.600 0.309 0.000 2.755 97 M HA 0.744 5.225 4.480 0.000 0.000 0.273 97 M C -1.462 175.016 176.300 0.298 0.000 1.278 97 M CA -0.747 54.757 55.300 0.341 0.000 0.819 97 M CB 2.694 35.454 32.600 0.265 0.000 1.694 97 M HN 0.582 nan 8.290 nan 0.000 0.460 98 M N 1.728 121.379 119.600 0.084 0.000 2.404 98 M HA 0.819 5.299 4.480 0.000 0.000 0.338 98 M C -1.476 174.711 176.300 -0.187 0.000 1.150 98 M CA -0.329 54.820 55.300 -0.251 0.000 1.016 98 M CB 1.878 34.111 32.600 -0.613 0.000 1.672 98 M HN 0.940 nan 8.290 nan 0.000 0.448 99 A N 5.768 128.443 122.820 -0.242 0.000 2.449 99 A HA 0.882 5.202 4.320 0.000 0.000 0.302 99 A C -2.883 174.513 177.584 -0.313 0.000 1.048 99 A CA -1.471 50.442 52.037 -0.207 0.000 0.708 99 A CB 1.363 20.302 19.000 -0.102 0.000 1.274 99 A HN 0.543 nan 8.150 nan 0.000 0.410 100 P HA 0.044 nan 4.420 nan 0.000 0.269 100 P C 0.073 177.249 177.300 -0.206 0.000 1.209 100 P CA 0.365 63.253 63.100 -0.353 0.000 0.776 100 P CB 0.357 31.860 31.700 -0.329 0.000 0.876 101 Y N 1.098 121.372 120.300 -0.043 0.000 2.165 101 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 101 Y C 2.520 178.433 175.900 0.022 0.000 1.155 101 Y CA 1.567 59.670 58.100 0.006 0.000 1.164 101 Y CB -0.688 37.797 38.460 0.043 0.000 0.978 101 Y HN 0.430 nan 8.280 nan 0.000 0.513 102 D N 0.425 120.927 120.400 0.170 0.000 2.123 102 D HA -0.207 4.433 4.640 0.000 0.000 0.196 102 D C 1.741 178.110 176.300 0.116 0.000 0.992 102 D CA 1.266 55.358 54.000 0.153 0.000 0.833 102 D CB -0.508 40.422 40.800 0.218 0.000 0.954 102 D HN 0.286 nan 8.370 nan 0.000 0.455 103 R N 0.400 120.931 120.500 0.051 0.000 2.153 103 R HA 0.043 4.383 4.340 0.000 0.000 0.218 103 R C 2.606 178.915 176.300 0.016 0.000 1.072 103 R CA 0.276 56.383 56.100 0.013 0.000 0.990 103 R CB -0.476 29.793 30.300 -0.052 0.000 0.889 103 R HN 0.208 nan 8.270 nan 0.000 0.452 104 V N 0.325 120.271 119.914 0.053 0.000 2.332 104 V HA -0.196 3.924 4.120 0.000 0.000 0.248 104 V C 2.430 178.571 176.094 0.079 0.000 1.055 104 V CA 2.199 64.555 62.300 0.093 0.000 1.038 104 V CB -0.915 31.020 31.823 0.187 0.000 0.651 104 V HN 0.445 nan 8.190 nan 0.000 0.450 105 G N -0.052 108.805 108.800 0.094 0.000 2.394 105 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 105 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 105 G C 1.873 176.777 174.900 0.007 0.000 1.165 105 G CA 1.196 46.342 45.100 0.077 0.000 0.784 105 G HN 0.632 nan 8.290 nan 0.000 0.535 106 S N 0.656 116.365 115.700 0.015 0.000 2.357 106 S HA 0.064 4.534 4.470 0.000 0.000 0.221 106 S C 2.374 176.935 174.600 -0.065 0.000 1.031 106 S CA 0.864 59.062 58.200 -0.004 0.000 0.982 106 S CB -0.492 62.733 63.200 0.042 0.000 0.853 106 S HN 0.239 nan 8.310 nan 0.000 0.458 107 L N 1.610 122.786 121.223 -0.077 0.000 2.083 107 L HA 0.036 4.376 4.340 0.000 0.000 0.209 107 L C 3.016 179.734 176.870 -0.253 0.000 1.083 107 L CA 1.218 55.987 54.840 -0.118 0.000 0.752 107 L CB -1.290 40.719 42.059 -0.083 0.000 0.899 107 L HN 0.539 nan 8.230 nan 0.000 0.433 108 G N -0.808 107.747 108.800 -0.409 0.000 2.433 108 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 108 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 108 G C 1.719 176.153 174.900 -0.776 0.000 1.186 108 G CA 0.879 45.322 45.100 -1.094 0.000 0.779 108 G HN 0.326 nan 8.290 nan 0.000 0.543 109 S N 0.300 115.799 115.700 -0.336 0.000 2.419 109 S HA -0.120 4.350 4.470 0.000 0.000 0.235 109 S C 1.785 176.317 174.600 -0.113 0.000 1.019 109 S CA 1.465 59.583 58.200 -0.136 0.000 0.982 109 S CB -0.201 62.969 63.200 -0.050 0.000 0.789 109 S HN 0.490 nan 8.310 nan 0.000 0.490 110 D N -0.333 119.987 120.400 -0.133 0.000 2.340 110 D HA 0.212 4.852 4.640 0.000 0.000 0.220 110 D C 1.193 177.442 176.300 -0.086 0.000 1.039 110 D CA 0.673 54.622 54.000 -0.085 0.000 0.866 110 D CB -0.140 40.622 40.800 -0.064 0.000 0.913 110 D HN 0.368 nan 8.370 nan 0.000 0.523 111 G N 0.488 109.211 108.800 -0.128 0.000 2.141 111 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 111 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 111 G C 1.045 175.904 174.900 -0.068 0.000 0.982 111 G CA 0.280 45.333 45.100 -0.079 0.000 0.662 111 G HN 0.321 nan 8.290 nan 0.000 0.527 112 Q N -0.657 119.082 119.800 -0.102 0.000 2.360 112 Q HA 0.392 4.732 4.340 0.000 0.000 0.202 112 Q C 1.154 177.127 176.000 -0.045 0.000 0.915 112 Q CA 0.573 56.338 55.803 -0.063 0.000 0.943 112 Q CB 0.586 29.286 28.738 -0.062 0.000 1.064 112 Q HN 0.667 nan 8.270 nan 0.000 0.511 113 L N 0.338 121.521 121.223 -0.067 0.000 2.381 113 L HA 0.401 4.741 4.340 0.000 0.000 0.268 113 L C -0.080 176.894 176.870 0.173 0.000 0.997 113 L CA -0.705 54.153 54.840 0.030 0.000 0.818 113 L CB 2.178 44.240 42.059 0.006 0.000 1.310 113 L HN -0.187 nan 8.230 nan 0.000 0.416 114 S N 0.815 116.624 115.700 0.181 0.000 2.585 114 S HA 0.138 4.609 4.470 0.000 0.000 0.273 114 S C -0.163 174.596 174.600 0.265 0.000 1.339 114 S CA -0.573 57.741 58.200 0.191 0.000 1.028 114 S CB 0.641 63.912 63.200 0.118 0.000 0.906 114 S HN 0.462 nan 8.310 nan 0.000 0.528 115 E N 0.802 121.087 120.200 0.142 0.000 2.373 115 E HA 0.251 4.601 4.350 0.000 0.000 0.267 115 E C -0.880 175.718 176.600 -0.004 0.000 1.032 115 E CA -0.184 56.179 56.400 -0.061 0.000 0.889 115 E CB 0.643 30.249 29.700 -0.156 0.000 0.984 115 E HN 0.218 nan 8.360 nan 0.000 0.425 116 V N 3.449 123.345 119.914 -0.030 0.000 2.555 116 V HA 0.227 4.348 4.120 0.000 0.000 0.302 116 V C -0.099 175.993 176.094 -0.004 0.000 1.038 116 V CA -0.830 61.483 62.300 0.022 0.000 0.887 116 V CB 1.768 33.633 31.823 0.071 0.000 0.991 116 V HN 0.556 nan 8.190 nan 0.000 0.434 117 K N 3.348 123.756 120.400 0.014 0.000 2.172 117 K HA 0.498 4.819 4.320 0.000 0.000 0.276 117 K C -1.223 175.390 176.600 0.023 0.000 1.013 117 K CA -0.760 55.533 56.287 0.010 0.000 0.913 117 K CB 1.129 33.638 32.500 0.016 0.000 1.055 117 K HN 0.275 nan 8.250 nan 0.000 0.461 118 L N 3.363 124.596 121.223 0.017 0.000 2.270 118 L HA 0.128 4.468 4.340 0.000 0.000 0.286 118 L C 0.422 177.306 176.870 0.024 0.000 1.059 118 L CA 0.068 54.923 54.840 0.026 0.000 0.839 118 L CB 0.273 42.345 42.059 0.021 0.000 1.221 118 L HN 0.658 nan 8.230 nan 0.000 0.431 119 S N 0.971 116.688 115.700 0.029 0.000 2.589 119 S HA 0.116 4.586 4.470 0.000 0.000 0.265 119 S C 0.841 175.455 174.600 0.023 0.000 1.342 119 S CA -0.560 57.656 58.200 0.027 0.000 1.005 119 S CB 0.845 64.065 63.200 0.032 0.000 0.909 119 S HN 0.559 nan 8.310 nan 0.000 0.555 120 D N 1.974 122.387 120.400 0.021 0.000 2.178 120 D HA -0.003 4.637 4.640 0.000 0.000 0.201 120 D C 2.059 178.369 176.300 0.016 0.000 0.980 120 D CA 1.560 55.570 54.000 0.018 0.000 0.842 120 D CB -1.014 39.795 40.800 0.016 0.000 0.948 120 D HN 0.799 nan 8.370 nan 0.000 0.472 121 G N 0.705 109.515 108.800 0.017 0.000 2.471 121 G HA2 -0.119 3.841 3.960 0.000 0.000 0.219 121 G HA3 -0.119 3.841 3.960 0.000 0.000 0.219 121 G C 1.637 176.538 174.900 0.003 0.000 1.125 121 G CA 0.798 45.903 45.100 0.008 0.000 0.775 121 G HN 0.375 nan 8.290 nan 0.000 0.548 122 A N 0.441 123.269 122.820 0.014 0.000 2.067 122 A HA 0.135 4.455 4.320 0.000 0.000 0.219 122 A C 1.507 179.106 177.584 0.024 0.000 1.158 122 A CA 1.163 53.214 52.037 0.023 0.000 0.661 122 A CB -0.174 18.849 19.000 0.039 0.000 0.801 122 A HN 0.225 nan 8.150 nan 0.000 0.452 123 K N 1.105 121.515 120.400 0.018 0.000 3.278 123 K HA -0.148 4.172 4.320 0.000 0.000 0.270 123 K C 0.250 176.864 176.600 0.023 0.000 0.955 123 K CA 1.183 57.480 56.287 0.017 0.000 0.723 123 K CB -2.772 29.735 32.500 0.011 0.000 1.382 123 K HN 0.867 nan 8.250 nan 0.000 0.461 124 T N -1.130 113.439 114.554 0.026 0.000 2.828 124 T HA 0.406 4.756 4.350 0.000 0.000 0.290 124 T C 0.493 175.206 174.700 0.023 0.000 1.019 124 T CA -0.310 61.807 62.100 0.028 0.000 1.031 124 T CB 1.672 70.557 68.868 0.027 0.000 1.001 124 T HN 0.340 nan 8.240 nan 0.000 0.531 125 D N -0.323 120.091 120.400 0.024 0.000 2.689 125 D HA 0.346 4.986 4.640 0.000 0.000 0.255 125 D C 0.353 176.664 176.300 0.019 0.000 1.113 125 D CA -0.813 53.201 54.000 0.024 0.000 1.115 125 D CB 0.122 40.941 40.800 0.032 0.000 1.334 125 D HN 0.326 nan 8.370 nan 0.000 0.621 126 D N -0.931 119.482 120.400 0.020 0.000 2.144 126 D HA -0.125 4.515 4.640 0.000 0.000 0.199 126 D C 1.967 178.273 176.300 0.009 0.000 0.984 126 D CA 2.538 56.546 54.000 0.013 0.000 0.834 126 D CB -0.469 40.340 40.800 0.014 0.000 0.955 126 D HN 0.623 nan 8.370 nan 0.000 0.465 127 T N -1.613 112.956 114.554 0.026 0.000 2.857 127 T HA -0.112 4.238 4.350 0.000 0.000 0.266 127 T C 2.024 176.715 174.700 -0.014 0.000 1.048 127 T CA 2.067 64.182 62.100 0.026 0.000 1.139 127 T CB -0.512 68.404 68.868 0.081 0.000 0.874 127 T HN 0.175 nan 8.240 nan 0.000 0.455 128 T N -0.745 113.803 114.554 -0.011 0.000 2.942 128 T HA 0.112 4.462 4.350 0.000 0.000 0.265 128 T C 1.997 176.640 174.700 -0.095 0.000 1.062 128 T CA 1.121 63.174 62.100 -0.079 0.000 1.139 128 T CB -0.407 68.459 68.868 -0.004 0.000 0.883 128 T HN 0.473 nan 8.240 nan 0.000 0.468 129 K N 1.052 121.429 120.400 -0.037 0.000 2.032 129 K HA -0.124 4.196 4.320 0.000 0.000 0.209 129 K C 2.672 179.248 176.600 -0.040 0.000 1.048 129 K CA 1.596 57.868 56.287 -0.025 0.000 0.927 129 K CB -0.507 31.988 32.500 -0.008 0.000 0.712 129 K HN 0.388 nan 8.250 nan 0.000 0.441 130 S N 0.298 115.970 115.700 -0.047 0.000 2.402 130 S HA -0.060 4.410 4.470 0.000 0.000 0.229 130 S C 1.836 176.393 174.600 -0.072 0.000 1.021 130 S CA 0.814 58.989 58.200 -0.041 0.000 0.974 130 S CB -0.173 63.011 63.200 -0.027 0.000 0.800 130 S HN 0.355 nan 8.310 nan 0.000 0.484 131 L N 1.377 122.493 121.223 -0.178 0.000 2.291 131 L HA 0.042 4.382 4.340 0.000 0.000 0.214 131 L C 2.006 178.763 176.870 -0.188 0.000 1.120 131 L CA 0.905 55.548 54.840 -0.328 0.000 0.799 131 L CB -0.125 41.400 42.059 -0.889 0.000 0.925 131 L HN 0.441 nan 8.230 nan 0.000 0.446 132 V N -6.235 113.634 119.914 -0.076 0.000 3.578 132 V HA 0.175 4.295 4.120 0.000 0.000 0.290 132 V C 0.661 176.813 176.094 0.096 0.000 1.376 132 V CA -0.214 62.139 62.300 0.089 0.000 1.083 132 V CB -0.082 31.815 31.823 0.123 0.000 0.911 132 V HN 0.121 nan 8.190 nan 0.000 0.433 133 T N 3.076 117.661 114.554 0.051 0.000 2.733 133 T HA 0.769 5.119 4.350 0.000 0.000 0.294 133 T C 0.457 175.215 174.700 0.097 0.000 0.956 133 T CA 0.457 62.589 62.100 0.054 0.000 0.987 133 T CB 1.248 70.124 68.868 0.014 0.000 0.920 133 T HN 0.693 nan 8.240 nan 0.000 0.470 134 A N 2.648 125.573 122.820 0.175 0.000 2.310 134 A HA 0.691 5.011 4.320 0.000 0.000 0.260 134 A C 1.819 179.471 177.584 0.114 0.000 1.112 134 A CA -0.076 52.072 52.037 0.185 0.000 0.804 134 A CB -0.283 18.909 19.000 0.319 0.000 1.081 134 A HN 0.961 nan 8.150 nan 0.000 0.499 135 A N 0.293 123.164 122.820 0.084 0.000 2.125 135 A HA -0.140 4.180 4.320 0.000 0.000 0.219 135 A C 1.438 179.051 177.584 0.049 0.000 1.156 135 A CA 1.784 53.849 52.037 0.047 0.000 0.671 135 A CB -0.857 18.154 19.000 0.019 0.000 0.794 135 A HN 0.973 nan 8.150 nan 0.000 0.459 136 N N 0.217 118.966 118.700 0.081 0.000 2.449 136 N HA 0.113 4.853 4.740 0.000 0.000 0.191 136 N C 0.632 176.171 175.510 0.049 0.000 1.161 136 N CA 0.645 53.739 53.050 0.073 0.000 0.863 136 N CB -0.611 37.940 38.487 0.107 0.000 0.980 136 N HN 0.179 nan 8.380 nan 0.000 0.458 137 G N 0.536 109.355 108.800 0.032 0.000 2.663 137 G HA2 0.263 4.223 3.960 0.000 0.000 0.320 137 G HA3 0.263 4.223 3.960 0.000 0.000 0.320 137 G C -0.410 174.485 174.900 -0.008 0.000 0.937 137 G CA -0.646 44.475 45.100 0.035 0.000 1.332 137 G HN 0.173 nan 8.290 nan 0.000 0.461 138 K N 0.839 121.219 120.400 -0.033 0.000 2.087 138 K HA 0.484 4.804 4.320 0.000 0.000 0.255 138 K C -0.244 176.134 176.600 -0.370 0.000 0.988 138 K CA -0.722 55.423 56.287 -0.236 0.000 0.915 138 K CB 2.350 34.633 32.500 -0.361 0.000 1.043 138 K HN 0.166 nan 8.250 nan 0.000 0.457 139 V N 2.806 122.473 119.914 -0.412 0.000 2.432 139 V HA 0.115 4.236 4.120 0.000 0.000 0.275 139 V C -0.538 175.312 176.094 -0.407 0.000 1.043 139 V CA -0.100 62.040 62.300 -0.266 0.000 0.925 139 V CB 0.332 32.083 31.823 -0.121 0.000 0.985 139 V HN 0.719 nan 8.190 nan 0.000 0.466 140 Y N 2.715 123.049 120.300 0.056 0.000 2.641 140 Y HA 0.602 5.152 4.550 0.000 0.000 0.248 140 Y C 1.023 176.970 175.900 0.078 0.000 1.170 140 Y CA 0.013 58.150 58.100 0.061 0.000 1.201 140 Y CB 1.382 39.874 38.460 0.053 0.000 1.232 140 Y HN 0.742 nan 8.280 nan 0.000 0.537 141 G N -0.010 108.905 108.800 0.192 0.000 2.646 141 G HA2 0.640 4.600 3.960 0.000 0.000 0.291 141 G HA3 0.640 4.600 3.960 0.000 0.000 0.291 141 G C -1.823 173.172 174.900 0.158 0.000 1.445 141 G CA -0.634 44.574 45.100 0.181 0.000 0.814 141 G HN 0.070 nan 8.290 nan 0.000 0.495 142 A N 1.057 123.984 122.820 0.178 0.000 2.287 142 A HA 0.835 5.156 4.320 0.000 0.000 0.317 142 A C -2.611 175.086 177.584 0.189 0.000 1.220 142 A CA -1.549 50.590 52.037 0.170 0.000 0.835 142 A CB 1.106 20.208 19.000 0.170 0.000 1.180 142 A HN 0.355 nan 8.150 nan 0.000 0.500 143 P HA 0.171 nan 4.420 nan 0.000 0.262 143 P C 0.534 177.911 177.300 0.129 0.000 1.182 143 P CA 0.798 64.036 63.100 0.229 0.000 0.761 143 P CB 1.243 33.055 31.700 0.187 0.000 0.795 144 A N 3.139 125.964 122.820 0.008 0.000 2.009 144 A HA 0.316 4.636 4.320 0.000 0.000 0.197 144 A C 0.246 177.779 177.584 -0.085 0.000 1.471 144 A CA 0.636 52.620 52.037 -0.089 0.000 0.973 144 A CB 0.398 19.081 19.000 -0.528 0.000 1.020 144 A HN 0.381 nan 8.150 nan 0.000 0.476 145 V N 1.422 121.273 119.914 -0.106 0.000 2.760 145 V HA 0.480 4.600 4.120 0.000 0.000 0.309 145 V C -1.035 175.077 176.094 0.030 0.000 1.077 145 V CA -0.555 61.708 62.300 -0.062 0.000 0.910 145 V CB 1.876 33.631 31.823 -0.114 0.000 1.008 145 V HN 0.524 nan 8.190 nan 0.000 0.424 146 I N 1.495 122.066 120.570 0.001 0.000 2.562 146 I HA 0.966 5.136 4.170 0.000 0.000 0.301 146 I C -0.411 175.681 176.117 -0.041 0.000 1.003 146 I CA -0.204 61.068 61.300 -0.046 0.000 1.127 146 I CB 1.990 39.709 38.000 -0.467 0.000 1.304 146 I HN 0.867 nan 8.210 nan 0.000 0.446 147 E N 3.533 123.815 120.200 0.137 0.000 2.392 147 E HA 0.618 4.968 4.350 0.000 0.000 0.279 147 E C -1.761 175.110 176.600 0.451 0.000 0.964 147 E CA -0.921 55.630 56.400 0.251 0.000 0.777 147 E CB 1.987 31.898 29.700 0.352 0.000 1.249 147 E HN 0.678 nan 8.360 nan 0.000 0.449 148 S N 1.816 117.730 115.700 0.358 0.000 2.564 148 S HA 0.476 4.946 4.470 0.000 0.000 0.274 148 S C -0.577 174.133 174.600 0.182 0.000 1.124 148 S CA -0.796 57.611 58.200 0.344 0.000 0.869 148 S CB 0.959 64.365 63.200 0.343 0.000 1.105 148 S HN 0.532 nan 8.310 nan 0.000 0.472 149 L N 3.111 124.414 121.223 0.133 0.000 2.506 149 L HA 0.358 4.698 4.340 0.000 0.000 0.281 149 L C 0.266 177.107 176.870 -0.048 0.000 1.228 149 L CA -0.060 54.771 54.840 -0.015 0.000 0.850 149 L CB 0.426 42.455 42.059 -0.049 0.000 1.110 149 L HN 0.587 nan 8.230 nan 0.000 0.496 150 V N 0.729 120.563 119.914 -0.134 0.000 3.156 150 V HA 0.542 4.662 4.120 0.000 0.000 0.310 150 V C -0.521 175.460 176.094 -0.188 0.000 1.234 150 V CA -1.108 61.089 62.300 -0.171 0.000 1.065 150 V CB 2.049 33.722 31.823 -0.249 0.000 1.088 150 V HN 0.783 nan 8.190 nan 0.000 0.451 151 M N 2.043 121.540 119.600 -0.172 0.000 2.080 151 M HA 0.536 5.016 4.480 0.000 0.000 0.350 151 M C -1.847 174.402 176.300 -0.086 0.000 1.173 151 M CA -0.411 54.825 55.300 -0.108 0.000 1.052 151 M CB 0.588 33.136 32.600 -0.087 0.000 1.577 151 M HN 0.785 nan 8.290 nan 0.000 0.455 152 Y N 5.179 125.424 120.300 -0.092 0.000 2.304 152 Y HA 0.396 4.946 4.550 0.000 0.000 0.328 152 Y C -0.518 175.405 175.900 0.037 0.000 1.123 152 Y CA -0.019 58.033 58.100 -0.081 0.000 1.218 152 Y CB 0.646 38.886 38.460 -0.366 0.000 1.207 152 Y HN 0.617 nan 8.280 nan 0.000 0.495 153 Y N 0.173 120.667 120.300 0.325 0.000 2.581 153 Y HA 0.516 5.066 4.550 0.000 0.000 0.345 153 Y C -1.100 175.046 175.900 0.411 0.000 1.036 153 Y CA -1.651 56.658 58.100 0.348 0.000 1.042 153 Y CB 1.211 39.760 38.460 0.148 0.000 1.289 153 Y HN 0.480 nan 8.280 nan 0.000 0.471 154 N N 2.533 121.451 118.700 0.363 0.000 2.437 154 N HA 0.169 4.909 4.740 0.000 0.000 0.243 154 N C 0.082 175.649 175.510 0.094 0.000 1.041 154 N CA -0.191 52.875 53.050 0.027 0.000 0.940 154 N CB 1.148 39.550 38.487 -0.141 0.000 1.133 154 N HN 0.879 nan 8.380 nan 0.000 0.506 155 K N 1.637 122.020 120.400 -0.028 0.000 2.280 155 K HA -0.087 4.233 4.320 0.000 0.000 0.202 155 K C 0.194 176.816 176.600 0.037 0.000 1.047 155 K CA 0.930 57.238 56.287 0.034 0.000 0.942 155 K CB 0.369 32.833 32.500 -0.061 0.000 0.739 155 K HN 0.504 nan 8.250 nan 0.000 0.457 156 D N 0.536 120.931 120.400 -0.008 0.000 2.269 156 D HA -0.054 4.586 4.640 0.000 0.000 0.208 156 D C 1.597 177.911 176.300 0.023 0.000 0.963 156 D CA 0.860 54.853 54.000 -0.010 0.000 0.864 156 D CB 0.213 40.983 40.800 -0.050 0.000 0.936 156 D HN 0.185 nan 8.370 nan 0.000 0.505 157 L N -0.563 120.700 121.223 0.068 0.000 2.515 157 L HA 0.179 4.519 4.340 0.000 0.000 0.223 157 L C 0.290 177.254 176.870 0.156 0.000 1.079 157 L CA 0.152 55.063 54.840 0.120 0.000 0.857 157 L CB 0.996 43.177 42.059 0.204 0.000 1.050 157 L HN -0.244 nan 8.230 nan 0.000 0.476 158 V N -0.335 119.679 119.914 0.166 0.000 2.808 158 V HA 0.236 4.357 4.120 0.000 0.000 0.308 158 V C 0.257 176.438 176.094 0.144 0.000 1.099 158 V CA -0.778 61.617 62.300 0.158 0.000 0.920 158 V CB 2.601 34.528 31.823 0.174 0.000 1.014 158 V HN -0.027 nan 8.190 nan 0.000 0.425 159 K N 1.066 121.518 120.400 0.087 0.000 2.062 159 K HA 0.132 4.452 4.320 0.000 0.000 0.205 159 K C 0.227 176.868 176.600 0.068 0.000 1.051 159 K CA 1.043 57.373 56.287 0.072 0.000 0.941 159 K CB 0.155 32.679 32.500 0.040 0.000 0.719 159 K HN 0.667 nan 8.250 nan 0.000 0.440 160 D N -0.516 119.883 120.400 -0.002 0.000 2.419 160 D HA 0.310 4.950 4.640 0.000 0.000 0.234 160 D C -0.871 175.228 176.300 -0.335 0.000 1.014 160 D CA -0.507 53.437 54.000 -0.094 0.000 0.919 160 D CB 1.852 42.604 40.800 -0.080 0.000 1.366 160 D HN -0.040 nan 8.370 nan 0.000 0.490 161 A N 1.899 124.372 122.820 -0.578 0.000 2.524 161 A HA 0.340 4.660 4.320 0.000 0.000 0.250 161 A C -2.139 175.189 177.584 -0.427 0.000 1.078 161 A CA -0.606 50.911 52.037 -0.866 0.000 0.761 161 A CB -0.516 18.094 19.000 -0.650 0.000 1.012 161 A HN 0.242 nan 8.150 nan 0.000 0.500 162 P HA 0.086 nan 4.420 nan 0.000 0.266 162 P C 0.367 177.527 177.300 -0.232 0.000 1.195 162 P CA 0.116 63.062 63.100 -0.257 0.000 0.768 162 P CB 0.566 32.099 31.700 -0.278 0.000 0.838 163 K N 0.180 120.482 120.400 -0.164 0.000 2.350 163 K HA 0.105 4.425 4.320 0.000 0.000 0.196 163 K C 0.856 177.405 176.600 -0.087 0.000 1.084 163 K CA 0.789 57.007 56.287 -0.115 0.000 0.967 163 K CB 0.396 32.851 32.500 -0.075 0.000 0.950 163 K HN 0.614 nan 8.250 nan 0.000 0.512 164 T N -3.321 111.181 114.554 -0.087 0.000 2.907 164 T HA 0.351 4.701 4.350 0.000 0.000 0.290 164 T C 0.525 175.191 174.700 -0.056 0.000 1.066 164 T CA -0.734 61.358 62.100 -0.012 0.000 1.012 164 T CB 0.853 69.737 68.868 0.027 0.000 1.184 164 T HN -0.131 nan 8.240 nan 0.000 0.522 165 F N 0.723 120.662 119.950 -0.018 0.000 2.407 165 F HA 0.207 4.734 4.527 0.000 0.000 0.299 165 F C 2.782 178.660 175.800 0.129 0.000 1.097 165 F CA 1.102 59.126 58.000 0.041 0.000 1.422 165 F CB -0.540 38.542 39.000 0.137 0.000 1.067 165 F HN 0.820 nan 8.300 nan 0.000 0.539 166 A N -0.284 122.667 122.820 0.217 0.000 1.972 166 A HA -0.181 4.140 4.320 0.000 0.000 0.219 166 A C 1.977 179.616 177.584 0.092 0.000 1.169 166 A CA 1.922 54.051 52.037 0.153 0.000 0.635 166 A CB -0.632 18.424 19.000 0.092 0.000 0.810 166 A HN 0.234 nan 8.150 nan 0.000 0.446 167 D N 0.168 120.584 120.400 0.027 0.000 2.117 167 D HA -0.107 4.534 4.640 0.000 0.000 0.197 167 D C 1.930 178.220 176.300 -0.016 0.000 0.987 167 D CA 1.077 55.066 54.000 -0.018 0.000 0.829 167 D CB -0.310 40.442 40.800 -0.081 0.000 0.961 167 D HN 0.476 nan 8.370 nan 0.000 0.460 168 L N 0.770 121.947 121.223 -0.077 0.000 2.093 168 L HA -0.125 4.216 4.340 0.000 0.000 0.208 168 L C 2.318 179.367 176.870 0.299 0.000 1.085 168 L CA 1.052 55.852 54.840 -0.068 0.000 0.755 168 L CB -0.361 41.346 42.059 -0.585 0.000 0.904 168 L HN -0.017 nan 8.230 nan 0.000 0.435 169 E N 0.105 120.518 120.200 0.355 0.000 2.110 169 E HA -0.192 4.158 4.350 0.000 0.000 0.193 169 E C 1.904 178.575 176.600 0.118 0.000 0.988 169 E CA 1.065 57.601 56.400 0.226 0.000 0.804 169 E CB -0.104 29.680 29.700 0.140 0.000 0.745 169 E HN 0.471 nan 8.360 nan 0.000 0.458 170 N N 0.799 119.563 118.700 0.107 0.000 2.166 170 N HA -0.123 4.617 4.740 0.000 0.000 0.186 170 N C 1.903 177.482 175.510 0.115 0.000 1.019 170 N CA 0.816 53.916 53.050 0.084 0.000 0.856 170 N CB -0.216 38.309 38.487 0.062 0.000 0.993 170 N HN 0.166 nan 8.380 nan 0.000 0.426 171 L N 0.646 121.948 121.223 0.133 0.000 2.131 171 L HA -0.082 4.259 4.340 0.000 0.000 0.210 171 L C 2.378 179.381 176.870 0.222 0.000 1.092 171 L CA 0.907 55.849 54.840 0.169 0.000 0.759 171 L CB -0.479 41.616 42.059 0.060 0.000 0.903 171 L HN 0.101 nan 8.230 nan 0.000 0.435 172 A N 0.137 123.086 122.820 0.214 0.000 1.908 172 A HA -0.276 4.044 4.320 0.000 0.000 0.218 172 A C 2.331 180.010 177.584 0.159 0.000 1.181 172 A CA 2.038 54.201 52.037 0.209 0.000 0.627 172 A CB -0.393 18.678 19.000 0.118 0.000 0.818 172 A HN 0.241 nan 8.150 nan 0.000 0.445 173 K N 0.405 120.874 120.400 0.115 0.000 2.032 173 K HA -0.146 4.174 4.320 0.000 0.000 0.209 173 K C 0.710 177.379 176.600 0.115 0.000 1.048 173 K CA 1.163 57.502 56.287 0.087 0.000 0.927 173 K CB -0.234 32.304 32.500 0.064 0.000 0.712 173 K HN 0.653 nan 8.250 nan 0.000 0.441 174 D N -1.287 119.208 120.400 0.159 0.000 2.399 174 D HA 0.042 4.683 4.640 0.000 0.000 0.241 174 D C 0.451 176.847 176.300 0.161 0.000 1.133 174 D CA 0.866 54.956 54.000 0.151 0.000 0.890 174 D CB 1.339 42.242 40.800 0.171 0.000 1.201 174 D HN 0.208 nan 8.370 nan 0.000 0.432 175 S N 2.593 118.330 115.700 0.062 0.000 2.535 175 S HA -0.031 4.440 4.470 0.000 0.000 0.214 175 S C 1.515 176.103 174.600 -0.021 0.000 0.980 175 S CA 0.195 58.421 58.200 0.043 0.000 0.907 175 S CB -0.411 62.807 63.200 0.029 0.000 0.790 175 S HN 0.624 nan 8.310 nan 0.000 0.510 176 K N -0.188 120.117 120.400 -0.158 0.000 2.442 176 K HA -0.075 4.245 4.320 0.000 0.000 0.198 176 K C 0.164 176.606 176.600 -0.262 0.000 1.042 176 K CA 1.032 57.152 56.287 -0.279 0.000 0.958 176 K CB -0.430 31.800 32.500 -0.451 0.000 0.766 176 K HN 0.475 nan 8.250 nan 0.000 0.474 177 Y N 1.188 121.540 120.300 0.087 0.000 2.485 177 Y HA 0.370 4.920 4.550 0.000 0.000 0.260 177 Y C 0.937 176.928 175.900 0.151 0.000 1.173 177 Y CA -0.729 57.442 58.100 0.119 0.000 1.252 177 Y CB 0.095 38.639 38.460 0.139 0.000 1.123 177 Y HN 0.086 nan 8.280 nan 0.000 0.524 178 A N 0.614 123.573 122.820 0.231 0.000 2.531 178 A HA 0.120 4.440 4.320 0.000 0.000 0.236 178 A C -0.636 177.095 177.584 0.246 0.000 1.062 178 A CA 0.002 52.166 52.037 0.211 0.000 0.760 178 A CB -0.269 18.806 19.000 0.124 0.000 0.995 178 A HN 0.310 nan 8.150 nan 0.000 0.501 179 F N 2.459 122.471 119.950 0.104 0.000 2.410 179 F HA 0.536 5.063 4.527 0.000 0.000 0.349 179 F C 0.623 176.459 175.800 0.061 0.000 1.117 179 F CA -0.570 57.480 58.000 0.083 0.000 1.104 179 F CB 0.941 39.996 39.000 0.092 0.000 1.122 179 F HN 0.762 nan 8.300 nan 0.000 0.483 180 A N 4.062 126.541 122.820 -0.567 0.000 2.450 180 A HA 0.481 4.802 4.320 0.000 0.000 0.255 180 A C 1.142 178.467 177.584 -0.433 0.000 1.096 180 A CA 0.511 52.305 52.037 -0.406 0.000 0.778 180 A CB -0.532 18.264 19.000 -0.340 0.000 1.031 180 A HN 1.907 nan 8.150 nan 0.000 0.494 181 G N 1.470 110.173 108.800 -0.161 0.000 2.213 181 G HA2 -0.171 3.789 3.960 0.000 0.000 0.236 181 G HA3 -0.171 3.789 3.960 0.000 0.000 0.236 181 G C -0.206 174.721 174.900 0.045 0.000 0.991 181 G CA 0.375 45.435 45.100 -0.066 0.000 0.629 181 G HN 1.130 nan 8.290 nan 0.000 0.517 182 E N 0.484 120.752 120.200 0.114 0.000 2.307 182 E HA 0.580 4.930 4.350 0.000 0.000 0.280 182 E C -1.915 174.799 176.600 0.189 0.000 0.900 182 E CA -0.951 55.559 56.400 0.183 0.000 0.790 182 E CB 2.136 32.004 29.700 0.280 0.000 1.261 182 E HN 0.084 nan 8.360 nan 0.000 0.405 183 D N 1.080 121.557 120.400 0.129 0.000 2.493 183 D HA 0.394 5.034 4.640 0.000 0.000 0.239 183 D C -0.323 176.034 176.300 0.095 0.000 1.049 183 D CA -0.746 53.326 54.000 0.119 0.000 1.008 183 D CB 1.952 42.806 40.800 0.089 0.000 1.398 183 D HN 0.512 nan 8.370 nan 0.000 0.513 184 G N 1.397 110.247 108.800 0.083 0.000 2.807 184 G HA2 0.304 4.264 3.960 0.000 0.000 0.316 184 G HA3 0.304 4.264 3.960 0.000 0.000 0.316 184 G C -0.019 174.951 174.900 0.117 0.000 0.900 184 G CA -0.339 44.816 45.100 0.093 0.000 1.499 184 G HN -0.033 nan 8.290 nan 0.000 0.484 185 K N 1.358 121.863 120.400 0.175 0.000 2.118 185 K HA 0.603 4.923 4.320 0.000 0.000 0.254 185 K C 0.196 176.955 176.600 0.264 0.000 0.961 185 K CA -0.462 55.953 56.287 0.213 0.000 0.876 185 K CB 1.726 34.372 32.500 0.244 0.000 1.077 185 K HN 0.375 nan 8.250 nan 0.000 0.440 186 T N -0.914 113.813 114.554 0.289 0.000 2.932 186 T HA 0.382 4.732 4.350 0.000 0.000 0.289 186 T C 0.634 175.516 174.700 0.303 0.000 1.039 186 T CA -0.818 61.479 62.100 0.328 0.000 1.024 186 T CB 1.370 70.446 68.868 0.346 0.000 1.090 186 T HN 0.579 nan 8.240 nan 0.000 0.496 187 T N -2.308 112.396 114.554 0.251 0.000 3.228 187 T HA 0.482 4.833 4.350 0.000 0.000 0.278 187 T C 1.803 176.517 174.700 0.024 0.000 1.014 187 T CA 0.034 62.181 62.100 0.080 0.000 0.904 187 T CB -0.113 68.801 68.868 0.076 0.000 1.110 187 T HN 0.622 nan 8.240 nan 0.000 0.541 188 A N 1.547 124.386 122.820 0.031 0.000 1.883 188 A HA 0.271 4.591 4.320 0.000 0.000 0.217 188 A C 0.594 178.067 177.584 -0.185 0.000 1.186 188 A CA 0.730 52.509 52.037 -0.430 0.000 0.624 188 A CB -0.412 18.423 19.000 -0.276 0.000 0.822 188 A HN 0.704 nan 8.150 nan 0.000 0.444 189 F N -0.734 119.158 119.950 -0.097 0.000 2.529 189 F HA 0.672 5.199 4.527 0.000 0.000 0.320 189 F C -1.249 174.415 175.800 -0.226 0.000 1.118 189 F CA -1.588 56.281 58.000 -0.219 0.000 0.915 189 F CB 1.323 40.106 39.000 -0.361 0.000 1.161 189 F HN -0.003 nan 8.300 nan 0.000 0.445 190 L N 5.823 126.339 121.223 -1.178 0.000 2.408 190 L HA 0.913 5.253 4.340 0.000 0.000 0.268 190 L C -0.931 175.007 176.870 -1.553 0.000 0.986 190 L CA -1.029 52.904 54.840 -1.512 0.000 0.820 190 L CB 1.948 43.370 42.059 -1.063 0.000 1.303 190 L HN 0.845 nan 8.230 nan 0.000 0.411 191 A N 0.782 122.603 122.820 -1.666 0.000 2.486 191 A HA 0.468 4.788 4.320 0.000 0.000 0.300 191 A C -1.054 176.024 177.584 -0.843 0.000 1.048 191 A CA -0.508 50.864 52.037 -1.109 0.000 0.696 191 A CB 1.636 19.934 19.000 -1.171 0.000 1.278 191 A HN 0.674 nan 8.150 nan 0.000 0.405 192 D N 2.217 122.332 120.400 -0.476 0.000 2.671 192 D HA 0.050 4.690 4.640 0.000 0.000 0.228 192 D C -0.149 176.225 176.300 0.124 0.000 1.102 192 D CA -0.081 53.742 54.000 -0.295 0.000 1.044 192 D CB -0.185 40.286 40.800 -0.549 0.000 1.113 192 D HN 0.509 nan 8.370 nan 0.000 0.480 193 W N 1.035 122.443 121.300 0.180 0.000 3.310 193 W HA 0.041 4.701 4.660 0.000 0.000 0.259 193 W C 1.619 178.281 176.519 0.238 0.000 1.324 193 W CA 0.325 57.873 57.345 0.339 0.000 1.636 193 W CB -0.885 28.878 29.460 0.505 0.000 1.104 193 W HN 0.306 nan 8.180 nan 0.000 0.722 194 T N -3.885 110.806 114.554 0.228 0.000 3.069 194 T HA 0.100 4.450 4.350 0.000 0.000 0.252 194 T C 0.300 175.002 174.700 0.004 0.000 1.053 194 T CA -0.310 61.678 62.100 -0.187 0.000 0.964 194 T CB -0.255 67.983 68.868 -1.049 0.000 1.005 194 T HN 0.084 nan 8.240 nan 0.000 0.532 195 N N 0.337 119.163 118.700 0.210 0.000 2.439 195 N HA 0.314 5.054 4.740 0.000 0.000 0.249 195 N C 0.368 176.219 175.510 0.568 0.000 1.003 195 N CA -0.745 52.523 53.050 0.363 0.000 0.942 195 N CB 0.502 39.167 38.487 0.297 0.000 1.115 195 N HN 0.090 nan 8.380 nan 0.000 0.505 196 F N 4.457 124.694 119.950 0.478 0.000 2.216 196 F HA -0.159 4.369 4.527 0.000 0.000 0.300 196 F C 1.464 177.677 175.800 0.689 0.000 1.085 196 F CA 1.224 59.528 58.000 0.506 0.000 1.326 196 F CB -0.349 38.926 39.000 0.459 0.000 1.027 196 F HN 0.670 nan 8.300 nan 0.000 0.497 197 Y N -0.390 120.295 120.300 0.641 0.000 2.207 197 Y HA -0.316 4.234 4.550 0.000 0.000 0.287 197 Y C 1.970 178.101 175.900 0.386 0.000 1.156 197 Y CA 2.151 60.597 58.100 0.577 0.000 1.182 197 Y CB -0.842 37.860 38.460 0.403 0.000 0.979 197 Y HN 0.191 nan 8.280 nan 0.000 0.521 198 Y N -0.740 119.811 120.300 0.419 0.000 2.153 198 Y HA -0.201 4.349 4.550 0.000 0.000 0.289 198 Y C 2.597 178.728 175.900 0.385 0.000 1.127 198 Y CA 1.816 60.157 58.100 0.401 0.000 1.131 198 Y CB -0.707 38.027 38.460 0.456 0.000 0.995 198 Y HN -0.026 nan 8.280 nan 0.000 0.505 199 T N -0.342 114.480 114.554 0.445 0.000 2.962 199 T HA -0.241 4.109 4.350 0.000 0.000 0.270 199 T C 1.473 176.015 174.700 -0.264 0.000 1.088 199 T CA 1.206 63.344 62.100 0.062 0.000 1.127 199 T CB -0.734 68.162 68.868 0.048 0.000 0.883 199 T HN 0.423 nan 8.240 nan 0.000 0.493 200 Y N 2.699 122.676 120.300 -0.539 0.000 2.069 200 Y HA -0.214 4.336 4.550 0.001 0.000 0.278 200 Y C 2.509 177.979 175.900 -0.718 0.000 1.175 200 Y CA 1.489 59.069 58.100 -0.867 0.000 1.134 200 Y CB -0.996 36.644 38.460 -1.366 0.000 0.965 200 Y HN 0.180 nan 8.280 nan 0.000 0.498 201 G N 0.471 108.748 108.800 -0.871 0.000 2.469 201 G HA2 -0.313 3.647 3.960 0.000 0.000 0.220 201 G HA3 -0.313 3.647 3.960 0.000 0.000 0.220 201 G C 1.589 175.620 174.900 -1.449 0.000 1.136 201 G CA 1.107 45.559 45.100 -1.080 0.000 0.759 201 G HN 0.511 nan 8.290 nan 0.000 0.562 202 L N 0.593 120.897 121.223 -1.532 0.000 2.017 202 L HA 0.033 4.373 4.340 0.000 0.000 0.208 202 L C 2.713 179.141 176.870 -0.737 0.000 1.073 202 L CA 1.518 55.692 54.840 -1.110 0.000 0.745 202 L CB -0.490 41.025 42.059 -0.906 0.000 0.894 202 L HN 0.241 nan 8.230 nan 0.000 0.432 203 L N -0.592 120.239 121.223 -0.653 0.000 2.056 203 L HA -0.118 4.222 4.340 0.000 0.000 0.207 203 L C 2.699 179.269 176.870 -0.500 0.000 1.078 203 L CA 1.172 55.733 54.840 -0.466 0.000 0.749 203 L CB -1.279 40.592 42.059 -0.314 0.000 0.901 203 L HN 0.372 nan 8.230 nan 0.000 0.433 204 A N 0.765 123.124 122.820 -0.769 0.000 1.930 204 A HA -0.063 4.257 4.320 0.000 0.000 0.217 204 A C 2.408 179.730 177.584 -0.436 0.000 1.175 204 A CA 1.475 53.114 52.037 -0.663 0.000 0.627 204 A CB -1.187 17.142 19.000 -1.118 0.000 0.815 204 A HN 0.433 nan 8.150 nan 0.000 0.443 205 G N -0.469 108.040 108.800 -0.485 0.000 2.479 205 G HA2 -0.225 3.736 3.960 0.000 0.000 0.220 205 G HA3 -0.225 3.736 3.960 0.000 0.000 0.220 205 G C 1.197 175.938 174.900 -0.265 0.000 1.115 205 G CA 0.948 45.846 45.100 -0.338 0.000 0.757 205 G HN 0.525 nan 8.290 nan 0.000 0.560 206 N N 0.100 118.629 118.700 -0.286 0.000 2.280 206 N HA 0.139 4.880 4.740 0.000 0.000 0.192 206 N C 1.606 177.024 175.510 -0.153 0.000 1.109 206 N CA 0.870 53.790 53.050 -0.217 0.000 0.855 206 N CB 0.824 39.170 38.487 -0.235 0.000 0.974 206 N HN 0.407 nan 8.380 nan 0.000 0.482 207 G N -0.050 108.664 108.800 -0.143 0.000 2.211 207 G HA2 -0.201 3.759 3.960 0.000 0.000 0.201 207 G HA3 -0.201 3.759 3.960 0.000 0.000 0.201 207 G C 0.315 175.220 174.900 0.008 0.000 0.997 207 G CA 0.013 45.076 45.100 -0.062 0.000 0.652 207 G HN 0.532 nan 8.290 nan 0.000 0.500 208 A N -0.065 122.712 122.820 -0.072 0.000 2.406 208 A HA 0.720 5.040 4.320 0.000 0.000 0.243 208 A C -0.039 177.611 177.584 0.109 0.000 1.082 208 A CA 0.876 52.889 52.037 -0.041 0.000 0.786 208 A CB 0.087 19.005 19.000 -0.138 0.000 1.029 208 A HN 1.868 nan 8.150 nan 0.000 0.495 209 Y N -2.175 118.124 120.300 -0.002 0.000 2.597 209 Y HA 0.564 5.114 4.550 0.000 0.000 0.340 209 Y C 0.183 176.127 175.900 0.072 0.000 1.097 209 Y CA -1.134 57.014 58.100 0.080 0.000 1.037 209 Y CB 0.565 39.058 38.460 0.055 0.000 1.305 209 Y HN 0.250 nan 8.280 nan 0.000 0.463 210 V N 0.286 120.271 119.914 0.118 0.000 2.278 210 V HA 0.016 4.137 4.120 0.000 0.000 0.238 210 V C -0.166 175.707 176.094 -0.369 0.000 1.039 210 V CA 0.972 63.112 62.300 -0.266 0.000 1.017 210 V CB -0.376 31.205 31.823 -0.404 0.000 0.657 210 V HN 0.622 nan 8.190 nan 0.000 0.462 211 F N -0.199 119.866 119.950 0.192 0.000 2.522 211 F HA 0.724 5.251 4.527 0.001 0.000 0.324 211 F C 0.894 176.905 175.800 0.352 0.000 1.077 211 F CA -1.152 56.968 58.000 0.200 0.000 0.944 211 F CB 0.502 39.558 39.000 0.094 0.000 1.175 211 F HN 0.142 nan 8.300 nan 0.000 0.468 212 G N 0.242 109.356 108.800 0.523 0.000 2.716 212 G HA2 0.259 4.219 3.960 0.000 0.000 0.251 212 G HA3 0.259 4.219 3.960 0.000 0.000 0.251 212 G C -0.320 174.655 174.900 0.125 0.000 1.224 212 G CA -0.460 44.786 45.100 0.244 0.000 0.891 212 G HN 0.652 nan 8.290 nan 0.000 0.561 213 Q N 0.089 119.897 119.800 0.014 0.000 2.439 213 Q HA -0.210 4.130 4.340 0.000 0.000 0.325 213 Q C 0.173 176.195 176.000 0.037 0.000 1.372 213 Q CA 1.033 56.841 55.803 0.009 0.000 0.909 213 Q CB -1.892 26.856 28.738 0.017 0.000 1.167 213 Q HN 0.865 nan 8.270 nan 0.000 0.418 214 N N -1.408 117.312 118.700 0.034 0.000 2.738 214 N HA -0.243 4.497 4.740 0.000 0.000 0.249 214 N C 0.748 176.328 175.510 0.117 0.000 1.047 214 N CA 1.662 54.750 53.050 0.063 0.000 0.707 214 N CB -1.377 37.128 38.487 0.031 0.000 0.937 214 N HN 0.991 nan 8.380 nan 0.000 0.545 215 G N -1.080 107.836 108.800 0.195 0.000 2.136 215 G HA2 -0.331 3.629 3.960 0.000 0.000 0.242 215 G HA3 -0.331 3.629 3.960 0.000 0.000 0.242 215 G C 0.906 175.956 174.900 0.251 0.000 0.989 215 G CA 0.796 46.065 45.100 0.281 0.000 0.682 215 G HN 0.424 nan 8.290 nan 0.000 0.522 216 K N -0.228 120.264 120.400 0.152 0.000 2.387 216 K HA 0.117 4.437 4.320 0.000 0.000 0.197 216 K C 0.386 176.969 176.600 -0.027 0.000 1.127 216 K CA 0.292 56.606 56.287 0.045 0.000 0.950 216 K CB 0.332 32.851 32.500 0.030 0.000 1.017 216 K HN 0.345 nan 8.250 nan 0.000 0.519 217 D N 1.329 121.750 120.400 0.036 0.000 2.422 217 D HA 0.205 4.845 4.640 0.000 0.000 0.227 217 D C 0.627 176.899 176.300 -0.045 0.000 1.190 217 D CA -0.156 53.845 54.000 0.002 0.000 0.905 217 D CB 1.073 41.908 40.800 0.058 0.000 1.034 217 D HN 0.088 nan 8.370 nan 0.000 0.507 218 A N 4.636 127.282 122.820 -0.290 0.000 2.172 218 A HA -0.095 4.225 4.320 0.000 0.000 0.216 218 A C 1.891 179.400 177.584 -0.125 0.000 1.154 218 A CA 0.795 52.510 52.037 -0.538 0.000 0.701 218 A CB -0.079 18.552 19.000 -0.616 0.000 0.789 218 A HN 0.373 nan 8.150 nan 0.000 0.465 219 K N -0.054 120.328 120.400 -0.030 0.000 2.314 219 K HA -0.005 4.315 4.320 0.000 0.000 0.198 219 K C -0.283 176.366 176.600 0.081 0.000 1.045 219 K CA 0.426 56.726 56.287 0.022 0.000 0.988 219 K CB 0.021 32.525 32.500 0.006 0.000 0.783 219 K HN 0.462 nan 8.250 nan 0.000 0.484 220 D N 1.065 121.550 120.400 0.142 0.000 2.485 220 D HA 0.224 4.864 4.640 0.000 0.000 0.229 220 D C -0.811 175.643 176.300 0.256 0.000 1.101 220 D CA -0.324 53.794 54.000 0.197 0.000 0.906 220 D CB -0.013 40.923 40.800 0.227 0.000 1.019 220 D HN -0.070 nan 8.370 nan 0.000 0.516 221 I N 2.319 122.953 120.570 0.107 0.000 2.353 221 I HA 0.408 4.578 4.170 0.000 0.000 0.293 221 I C 1.460 177.367 176.117 -0.349 0.000 0.992 221 I CA -0.625 60.643 61.300 -0.053 0.000 1.268 221 I CB 2.173 40.163 38.000 -0.018 0.000 1.387 221 I HN 0.541 nan 8.210 nan 0.000 0.478 222 G N 5.765 114.093 108.800 -0.787 0.000 3.651 222 G HA2 0.232 4.192 3.960 0.000 0.000 0.279 222 G HA3 0.232 4.192 3.960 0.000 0.000 0.279 222 G C 0.891 175.453 174.900 -0.563 0.000 1.024 222 G CA -0.164 44.240 45.100 -1.160 0.000 0.813 222 G HN 0.551 nan 8.290 nan 0.000 0.518 223 L N 0.221 121.231 121.223 -0.356 0.000 2.552 223 L HA 0.170 4.510 4.340 0.000 0.000 0.227 223 L C 2.294 179.070 176.870 -0.157 0.000 1.146 223 L CA 0.778 55.489 54.840 -0.214 0.000 0.858 223 L CB 0.293 42.221 42.059 -0.218 0.000 0.969 223 L HN 0.306 nan 8.230 nan 0.000 0.451 224 A N -0.313 122.413 122.820 -0.156 0.000 2.538 224 A HA 0.139 4.460 4.320 0.000 0.000 0.269 224 A C 0.521 178.054 177.584 -0.084 0.000 1.231 224 A CA -0.463 51.513 52.037 -0.102 0.000 0.948 224 A CB -0.397 18.554 19.000 -0.082 0.000 1.110 224 A HN 0.443 nan 8.150 nan 0.000 0.529 225 N N -0.044 118.596 118.700 -0.100 0.000 2.354 225 N HA 0.027 4.767 4.740 0.000 0.000 0.246 225 N C -0.014 175.469 175.510 -0.044 0.000 1.285 225 N CA 0.078 53.096 53.050 -0.052 0.000 0.925 225 N CB 0.381 38.860 38.487 -0.014 0.000 1.174 225 N HN 0.001 nan 8.380 nan 0.000 0.478 226 D N -0.272 120.112 120.400 -0.027 0.000 2.123 226 D HA -0.087 4.553 4.640 0.000 0.000 0.196 226 D C 1.792 178.064 176.300 -0.047 0.000 0.992 226 D CA 1.807 55.788 54.000 -0.032 0.000 0.833 226 D CB -0.832 39.953 40.800 -0.024 0.000 0.954 226 D HN 0.807 nan 8.370 nan 0.000 0.455 227 G N 0.075 108.845 108.800 -0.049 0.000 2.418 227 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 227 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 227 G C 1.732 176.571 174.900 -0.102 0.000 1.158 227 G CA 1.117 46.172 45.100 -0.076 0.000 0.771 227 G HN 0.326 nan 8.290 nan 0.000 0.545 228 S N 0.154 115.797 115.700 -0.094 0.000 2.370 228 S HA -0.125 4.345 4.470 0.000 0.000 0.226 228 S C 2.386 176.931 174.600 -0.091 0.000 1.033 228 S CA 1.188 59.323 58.200 -0.108 0.000 1.011 228 S CB -0.214 62.926 63.200 -0.100 0.000 0.852 228 S HN 0.192 nan 8.310 nan 0.000 0.457 229 I N 2.007 122.535 120.570 -0.069 0.000 2.226 229 I HA -0.076 4.094 4.170 0.000 0.000 0.245 229 I C 2.668 178.756 176.117 -0.048 0.000 1.100 229 I CA 1.262 62.531 61.300 -0.051 0.000 1.374 229 I CB -1.996 35.981 38.000 -0.038 0.000 1.057 229 I HN 0.387 nan 8.210 nan 0.000 0.413 230 V N 1.583 121.461 119.914 -0.060 0.000 2.343 230 V HA -0.131 3.989 4.120 0.000 0.000 0.247 230 V C 2.440 178.498 176.094 -0.059 0.000 1.051 230 V CA 2.254 64.521 62.300 -0.055 0.000 1.036 230 V CB -1.301 30.480 31.823 -0.072 0.000 0.654 230 V HN 0.359 nan 8.190 nan 0.000 0.451 231 G N 0.351 109.079 108.800 -0.121 0.000 2.491 231 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 231 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 231 G C 1.578 176.408 174.900 -0.117 0.000 1.180 231 G CA 1.564 46.560 45.100 -0.174 0.000 0.774 231 G HN 0.594 nan 8.290 nan 0.000 0.562 232 I N 0.915 121.434 120.570 -0.085 0.000 2.208 232 I HA -0.190 3.980 4.170 0.000 0.000 0.245 232 I C 2.570 178.691 176.117 0.007 0.000 1.097 232 I CA 0.986 62.261 61.300 -0.041 0.000 1.363 232 I CB -0.260 37.723 38.000 -0.027 0.000 1.051 232 I HN 0.079 nan 8.210 nan 0.000 0.413 233 N N 0.137 118.848 118.700 0.017 0.000 2.166 233 N HA -0.230 4.510 4.740 0.000 0.000 0.186 233 N C 1.837 177.394 175.510 0.079 0.000 1.019 233 N CA 1.335 54.409 53.050 0.040 0.000 0.856 233 N CB -0.468 38.037 38.487 0.030 0.000 0.993 233 N HN 0.366 nan 8.380 nan 0.000 0.426 234 Y N 1.778 122.061 120.300 -0.029 0.000 2.181 234 Y HA -0.119 4.432 4.550 0.000 0.000 0.288 234 Y C 2.306 178.296 175.900 0.150 0.000 1.146 234 Y CA 1.440 59.550 58.100 0.017 0.000 1.164 234 Y CB -0.607 37.821 38.460 -0.052 0.000 0.982 234 Y HN 0.073 nan 8.280 nan 0.000 0.515 235 A N 0.547 123.395 122.820 0.047 0.000 1.884 235 A HA -0.334 3.986 4.320 0.000 0.000 0.219 235 A C 2.346 180.135 177.584 0.342 0.000 1.197 235 A CA 2.364 54.517 52.037 0.193 0.000 0.637 235 A CB -0.979 18.090 19.000 0.114 0.000 0.827 235 A HN 0.537 nan 8.150 nan 0.000 0.450 236 K N -0.279 120.238 120.400 0.194 0.000 2.044 236 K HA -0.170 4.150 4.320 0.000 0.000 0.210 236 K C 2.207 178.847 176.600 0.067 0.000 1.049 236 K CA 1.806 58.192 56.287 0.164 0.000 0.927 236 K CB -0.280 32.264 32.500 0.073 0.000 0.713 236 K HN 0.454 nan 8.250 nan 0.000 0.443 237 S N 0.061 115.720 115.700 -0.068 0.000 2.402 237 S HA -0.179 4.291 4.470 0.000 0.000 0.233 237 S C 1.451 175.808 174.600 -0.406 0.000 1.030 237 S CA 1.631 59.691 58.200 -0.234 0.000 1.003 237 S CB -0.364 62.639 63.200 -0.329 0.000 0.813 237 S HN 0.455 nan 8.310 nan 0.000 0.477 238 W N 0.202 121.234 121.300 -0.447 0.000 2.443 238 W HA 0.068 4.729 4.660 0.001 0.000 0.296 238 W C 1.922 177.776 176.519 -1.108 0.000 1.202 238 W CA 0.303 57.105 57.345 -0.906 0.000 1.312 238 W CB -0.588 28.226 29.460 -1.077 0.000 1.120 238 W HN 0.269 nan 8.180 nan 0.000 0.536 239 Y N 0.459 120.593 120.300 -0.276 0.000 2.315 239 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 239 Y C 1.994 177.915 175.900 0.036 0.000 1.154 239 Y CA 1.595 59.733 58.100 0.063 0.000 1.229 239 Y CB -0.500 38.080 38.460 0.201 0.000 0.980 239 Y HN 0.038 nan 8.280 nan 0.000 0.540 240 E N -0.517 119.712 120.200 0.048 0.000 2.482 240 E HA -0.087 4.263 4.350 0.000 0.000 0.196 240 E C 1.407 177.986 176.600 -0.034 0.000 1.047 240 E CA 0.360 56.770 56.400 0.017 0.000 0.869 240 E CB 0.190 29.874 29.700 -0.026 0.000 0.836 240 E HN 0.172 nan 8.360 nan 0.000 0.520 241 K N -0.533 119.789 120.400 -0.130 0.000 2.374 241 K HA 0.083 4.404 4.320 0.000 0.000 0.202 241 K C -0.389 176.275 176.600 0.108 0.000 1.040 241 K CA 0.058 56.289 56.287 -0.093 0.000 1.085 241 K CB 0.602 32.935 32.500 -0.277 0.000 0.873 241 K HN 0.010 nan 8.250 nan 0.000 0.539 242 W N 1.863 123.179 121.300 0.027 0.000 2.578 242 W HA 0.363 5.024 4.660 0.000 0.000 0.353 242 W C -2.252 174.217 176.519 -0.082 0.000 1.088 242 W CA -3.058 54.255 57.345 -0.054 0.000 1.235 242 W CB -0.007 29.374 29.460 -0.132 0.000 1.362 242 W HN -0.239 nan 8.180 nan 0.000 0.592 243 P HA -0.037 nan 4.420 nan 0.000 0.266 243 P C 0.671 177.974 177.300 0.004 0.000 1.195 243 P CA 0.315 63.283 63.100 -0.221 0.000 0.768 243 P CB 0.603 31.787 31.700 -0.859 0.000 0.838 244 K N 1.804 122.249 120.400 0.076 0.000 2.211 244 K HA -0.117 4.203 4.320 0.000 0.000 0.204 244 K C 1.972 178.640 176.600 0.114 0.000 1.047 244 K CA 1.997 58.361 56.287 0.129 0.000 0.935 244 K CB -1.511 31.064 32.500 0.124 0.000 0.728 244 K HN 0.456 nan 8.250 nan 0.000 0.452 245 G N 0.545 109.373 108.800 0.046 0.000 2.498 245 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 245 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 245 G C 1.332 176.251 174.900 0.032 0.000 1.119 245 G CA 0.690 45.811 45.100 0.034 0.000 0.766 245 G HN 0.160 nan 8.290 nan 0.000 0.552 246 M N 0.161 119.778 119.600 0.029 0.000 2.374 246 M HA 0.010 4.490 4.480 0.000 0.000 0.264 246 M C 2.116 178.609 176.300 0.321 0.000 1.067 246 M CA 0.917 56.259 55.300 0.070 0.000 1.103 246 M CB -0.448 32.141 32.600 -0.020 0.000 1.402 246 M HN 0.361 nan 8.290 nan 0.000 0.444 247 Q N -0.406 119.586 119.800 0.319 0.000 2.280 247 Q HA 0.058 4.399 4.340 0.000 0.000 0.201 247 Q C -0.489 175.732 176.000 0.369 0.000 0.890 247 Q CA -0.274 55.729 55.803 0.334 0.000 0.947 247 Q CB 0.329 29.222 28.738 0.258 0.000 1.081 247 Q HN 0.312 nan 8.270 nan 0.000 0.502 248 D N 1.029 121.583 120.400 0.257 0.000 2.455 248 D HA -0.032 4.608 4.640 0.000 0.000 0.241 248 D C 0.891 177.323 176.300 0.219 0.000 1.138 248 D CA 0.552 54.656 54.000 0.174 0.000 0.877 248 D CB 1.253 42.117 40.800 0.106 0.000 1.187 248 D HN -0.045 nan 8.370 nan 0.000 0.451 249 T N 1.226 115.780 114.554 -0.001 0.000 2.929 249 T HA -0.085 4.265 4.350 0.000 0.000 0.271 249 T C 1.405 176.115 174.700 0.015 0.000 1.085 249 T CA 1.857 63.836 62.100 -0.202 0.000 1.125 249 T CB 0.131 68.830 68.868 -0.281 0.000 0.874 249 T HN 0.574 nan 8.240 nan 0.000 0.494 250 E N 0.731 120.967 120.200 0.060 0.000 3.018 250 E HA 0.527 4.877 4.350 0.000 0.000 0.293 250 E C 1.690 178.340 176.600 0.082 0.000 0.886 250 E CA 0.098 56.538 56.400 0.068 0.000 1.132 250 E CB -0.948 28.770 29.700 0.031 0.000 2.610 250 E HN 0.293 nan 8.360 nan 0.000 0.572 251 G N 0.554 109.384 108.800 0.050 0.000 3.455 251 G HA2 0.430 4.391 3.960 0.000 0.000 0.250 251 G HA3 0.430 4.391 3.960 0.000 0.000 0.250 251 G C 1.049 175.954 174.900 0.008 0.000 1.071 251 G CA 0.911 46.027 45.100 0.027 0.000 1.812 251 G HN 0.769 nan 8.290 nan 0.000 0.643 252 A N 0.511 123.341 122.820 0.016 0.000 1.972 252 A HA 0.084 4.404 4.320 0.000 0.000 0.219 252 A C 2.595 180.112 177.584 -0.111 0.000 1.169 252 A CA 1.853 53.863 52.037 -0.045 0.000 0.635 252 A CB -0.441 18.547 19.000 -0.020 0.000 0.810 252 A HN 0.558 nan 8.150 nan 0.000 0.446 253 G N -0.178 108.569 108.800 -0.089 0.000 2.442 253 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 253 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 253 G C 1.544 176.400 174.900 -0.073 0.000 1.141 253 G CA 1.047 46.083 45.100 -0.107 0.000 0.763 253 G HN 0.619 nan 8.290 nan 0.000 0.554 254 N N -0.013 118.661 118.700 -0.043 0.000 2.216 254 N HA -0.056 4.684 4.740 0.000 0.000 0.183 254 N C 2.228 177.719 175.510 -0.033 0.000 1.017 254 N CA 0.889 53.925 53.050 -0.023 0.000 0.861 254 N CB -0.030 38.453 38.487 -0.006 0.000 0.986 254 N HN 0.252 nan 8.380 nan 0.000 0.428 255 L N 1.754 122.943 121.223 -0.056 0.000 2.017 255 L HA -0.068 4.272 4.340 0.000 0.000 0.208 255 L C 2.055 178.855 176.870 -0.116 0.000 1.073 255 L CA 1.349 56.144 54.840 -0.075 0.000 0.745 255 L CB -0.612 41.382 42.059 -0.108 0.000 0.894 255 L HN 0.141 nan 8.230 nan 0.000 0.432 256 I N -0.686 119.778 120.570 -0.176 0.000 2.127 256 I HA -0.351 3.819 4.170 0.000 0.000 0.241 256 I C 2.645 178.705 176.117 -0.095 0.000 1.075 256 I CA 1.850 63.017 61.300 -0.222 0.000 1.334 256 I CB -0.424 37.392 38.000 -0.307 0.000 1.040 256 I HN 0.466 nan 8.210 nan 0.000 0.405 257 Q N 0.397 120.176 119.800 -0.034 0.000 2.084 257 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 257 Q C 2.126 178.169 176.000 0.071 0.000 0.978 257 Q CA 2.374 58.220 55.803 0.071 0.000 0.844 257 Q CB -0.008 28.777 28.738 0.079 0.000 0.898 257 Q HN 0.441 nan 8.270 nan 0.000 0.426 258 T N 0.825 115.395 114.554 0.027 0.000 2.737 258 T HA -0.142 4.208 4.350 0.000 0.000 0.265 258 T C 1.742 176.453 174.700 0.018 0.000 1.038 258 T CA 1.192 63.305 62.100 0.022 0.000 1.144 258 T CB -0.158 68.722 68.868 0.020 0.000 0.866 258 T HN 0.304 nan 8.240 nan 0.000 0.434 259 Q N 0.191 120.001 119.800 0.017 0.000 2.061 259 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 259 Q C 2.106 178.128 176.000 0.036 0.000 0.984 259 Q CA 1.399 57.221 55.803 0.030 0.000 0.846 259 Q CB -0.694 28.043 28.738 -0.001 0.000 0.902 259 Q HN 0.530 nan 8.270 nan 0.000 0.421 260 F N 1.737 121.602 119.950 -0.141 0.000 2.113 260 F HA -0.163 4.364 4.527 0.000 0.000 0.297 260 F C 2.286 177.958 175.800 -0.212 0.000 1.103 260 F CA 1.479 59.357 58.000 -0.203 0.000 1.248 260 F CB -0.101 38.707 39.000 -0.320 0.000 0.999 260 F HN 0.095 nan 8.300 nan 0.000 0.475 261 Q N -0.290 119.404 119.800 -0.175 0.000 2.224 261 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 261 Q C 1.526 177.416 176.000 -0.184 0.000 0.970 261 Q CA 1.539 57.207 55.803 -0.225 0.000 0.865 261 Q CB -0.216 28.490 28.738 -0.053 0.000 0.922 261 Q HN 0.544 nan 8.270 nan 0.000 0.445 262 E N -0.732 119.397 120.200 -0.117 0.000 2.465 262 E HA 0.079 4.429 4.350 0.000 0.000 0.191 262 E C 0.413 176.962 176.600 -0.085 0.000 1.053 262 E CA 0.197 56.550 56.400 -0.078 0.000 0.869 262 E CB 0.495 30.178 29.700 -0.029 0.000 0.977 262 E HN 0.466 nan 8.360 nan 0.000 0.483 263 G N 2.065 110.778 108.800 -0.145 0.000 2.147 263 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 263 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 263 G C 0.750 175.645 174.900 -0.008 0.000 1.005 263 G CA 0.549 45.579 45.100 -0.117 0.000 0.713 263 G HN 0.175 nan 8.290 nan 0.000 0.515 264 K N -0.220 120.201 120.400 0.036 0.000 2.353 264 K HA 0.326 4.646 4.320 0.000 0.000 0.195 264 K C 1.062 177.824 176.600 0.270 0.000 1.031 264 K CA 0.996 57.375 56.287 0.153 0.000 1.079 264 K CB 0.933 33.513 32.500 0.134 0.000 0.857 264 K HN 0.565 nan 8.250 nan 0.000 0.535 265 T N -2.503 112.161 114.554 0.183 0.000 2.881 265 T HA 0.595 4.945 4.350 0.000 0.000 0.290 265 T C 0.810 175.613 174.700 0.172 0.000 1.000 265 T CA -0.517 61.662 62.100 0.132 0.000 0.978 265 T CB 1.838 70.730 68.868 0.040 0.000 0.997 265 T HN -0.031 nan 8.240 nan 0.000 0.443 266 A N 3.594 126.395 122.820 -0.031 0.000 1.877 266 A HA 0.584 4.904 4.320 0.000 0.000 0.216 266 A C 1.325 179.066 177.584 0.261 0.000 1.186 266 A CA 1.137 53.236 52.037 0.103 0.000 0.620 266 A CB -0.707 18.247 19.000 -0.077 0.000 0.822 266 A HN 1.657 nan 8.150 nan 0.000 0.443 267 A N -1.084 121.828 122.820 0.154 0.000 2.520 267 A HA 0.654 4.974 4.320 0.000 0.000 0.298 267 A C -0.548 177.002 177.584 -0.056 0.000 1.051 267 A CA -0.280 51.833 52.037 0.126 0.000 0.690 267 A CB 0.817 19.875 19.000 0.097 0.000 1.281 267 A HN 0.992 nan 8.150 nan 0.000 0.402 268 I N -1.376 119.029 120.570 -0.275 0.000 3.145 268 I HA 0.781 4.952 4.170 0.000 0.000 0.313 268 I C -1.172 174.842 176.117 -0.172 0.000 1.122 268 I CA -1.307 59.768 61.300 -0.374 0.000 0.987 268 I CB 2.115 39.754 38.000 -0.602 0.000 1.236 268 I HN 0.470 nan 8.210 nan 0.000 0.453 269 I N 2.674 123.160 120.570 -0.141 0.000 2.339 269 I HA 0.501 4.672 4.170 0.000 0.000 0.290 269 I C -0.759 175.419 176.117 0.102 0.000 0.994 269 I CA 0.095 61.389 61.300 -0.010 0.000 1.191 269 I CB 1.194 39.209 38.000 0.024 0.000 1.343 269 I HN 0.615 nan 8.210 nan 0.000 0.458 270 D N 3.218 123.681 120.400 0.105 0.000 0.000 270 D HA 0.479 5.119 4.640 0.000 0.000 0.000 270 D C -0.653 175.525 176.300 -0.204 0.000 0.000 270 D CA -0.267 53.784 54.000 0.084 0.000 0.000 270 D CB 2.397 43.215 40.800 0.029 0.000 0.000 270 D HN 0.526 nan 8.370 nan 0.000 0.000 271 G N -0.095 108.196 108.800 -0.848 0.000 2.488 271 G HA2 0.483 4.443 3.960 0.000 0.000 0.318 271 G HA3 0.483 4.443 3.960 0.000 0.000 0.318 271 G C -2.005 172.292 174.900 -1.005 0.000 1.188 271 G CA -1.054 43.137 45.100 -1.516 0.000 0.944 271 G HN 0.222 nan 8.290 nan 0.000 0.495 272 P HA -0.090 nan 4.420 nan 0.000 0.219 272 P C 1.350 178.564 177.300 -0.143 0.000 1.146 272 P CA 1.220 64.218 63.100 -0.169 0.000 0.808 272 P CB 0.012 31.708 31.700 -0.006 0.000 0.779 273 W N -0.078 121.194 121.300 -0.047 0.000 2.424 273 W HA -0.037 4.623 4.660 0.001 0.000 0.264 273 W C 1.180 177.551 176.519 -0.247 0.000 1.229 273 W CA 0.732 57.999 57.345 -0.131 0.000 1.208 273 W CB -1.366 28.029 29.460 -0.110 0.000 1.127 273 W HN -0.205 nan 8.180 nan 0.000 0.588 274 K N 1.126 121.165 120.400 -0.602 0.000 2.418 274 K HA 0.163 4.483 4.320 0.000 0.000 0.195 274 K C 2.158 178.168 176.600 -0.984 0.000 1.035 274 K CA 1.017 56.777 56.287 -0.879 0.000 1.003 274 K CB -0.817 30.877 32.500 -1.343 0.000 0.793 274 K HN 0.335 nan 8.250 nan 0.000 0.494 275 A N 1.269 123.773 122.820 -0.526 0.000 1.908 275 A HA -0.257 4.063 4.320 0.000 0.000 0.218 275 A C 2.286 179.777 177.584 -0.155 0.000 1.181 275 A CA 1.742 53.612 52.037 -0.278 0.000 0.627 275 A CB -0.474 18.523 19.000 -0.005 0.000 0.818 275 A HN 0.374 nan 8.150 nan 0.000 0.445 276 Q N -0.701 119.003 119.800 -0.161 0.000 2.077 276 Q HA -0.186 4.155 4.340 0.000 0.000 0.206 276 Q C 2.247 178.195 176.000 -0.086 0.000 0.989 276 Q CA 2.074 57.815 55.803 -0.102 0.000 0.853 276 Q CB -0.391 28.267 28.738 -0.133 0.000 0.907 276 Q HN 0.649 nan 8.270 nan 0.000 0.418 277 A N -0.169 122.545 122.820 -0.177 0.000 1.902 277 A HA -0.166 4.155 4.320 0.000 0.000 0.217 277 A C 1.876 179.485 177.584 0.042 0.000 1.181 277 A CA 1.313 53.279 52.037 -0.118 0.000 0.623 277 A CB -1.012 17.864 19.000 -0.207 0.000 0.818 277 A HN 0.551 nan 8.150 nan 0.000 0.443 278 F N -0.120 119.762 119.950 -0.114 0.000 2.171 278 F HA -0.175 4.352 4.527 0.001 0.000 0.300 278 F C 2.457 178.316 175.800 0.098 0.000 1.090 278 F CA 1.210 59.167 58.000 -0.072 0.000 1.293 278 F CB -0.122 38.681 39.000 -0.329 0.000 1.013 278 F HN 0.173 nan 8.300 nan 0.000 0.486 279 K N 0.326 120.923 120.400 0.327 0.000 2.057 279 K HA -0.180 4.140 4.320 0.000 0.000 0.207 279 K C 1.449 178.118 176.600 0.115 0.000 1.049 279 K CA 1.709 58.130 56.287 0.223 0.000 0.931 279 K CB -0.233 32.363 32.500 0.159 0.000 0.714 279 K HN 0.112 nan 8.250 nan 0.000 0.440 280 D N 0.709 121.160 120.400 0.084 0.000 2.117 280 D HA -0.136 4.505 4.640 0.000 0.000 0.197 280 D C 1.602 177.932 176.300 0.050 0.000 0.987 280 D CA 1.326 55.355 54.000 0.047 0.000 0.829 280 D CB -0.223 40.592 40.800 0.025 0.000 0.961 280 D HN 0.212 nan 8.370 nan 0.000 0.460 281 A N 0.567 123.433 122.820 0.077 0.000 2.248 281 A HA -0.105 4.215 4.320 0.000 0.000 0.210 281 A C 0.553 178.154 177.584 0.028 0.000 1.174 281 A CA 0.378 52.447 52.037 0.054 0.000 0.750 281 A CB -0.459 18.587 19.000 0.078 0.000 0.780 281 A HN 0.211 nan 8.150 nan 0.000 0.478 282 K N -0.995 119.432 120.400 0.045 0.000 3.012 282 K HA -0.149 4.171 4.320 0.000 0.000 0.259 282 K C -0.390 176.205 176.600 -0.009 0.000 0.989 282 K CA 0.704 57.002 56.287 0.019 0.000 0.728 282 K CB -2.535 29.962 32.500 -0.006 0.000 1.260 282 K HN 0.296 nan 8.250 nan 0.000 0.480 283 V N 1.680 121.607 119.914 0.022 0.000 2.572 283 V HA -0.017 4.104 4.120 0.000 0.000 0.291 283 V C 1.155 177.234 176.094 -0.025 0.000 1.039 283 V CA -0.256 62.006 62.300 -0.063 0.000 1.055 283 V CB 1.115 32.844 31.823 -0.158 0.000 0.969 283 V HN 0.273 nan 8.190 nan 0.000 0.482 284 N N 4.719 123.345 118.700 -0.123 0.000 3.245 284 N HA 0.118 4.858 4.740 0.000 0.000 0.296 284 N C -0.630 174.782 175.510 -0.164 0.000 1.254 284 N CA -0.386 52.572 53.050 -0.154 0.000 1.190 284 N CB -0.391 38.018 38.487 -0.129 0.000 1.460 284 N HN 0.621 nan 8.380 nan 0.000 0.538 285 Y N -0.950 119.269 120.300 -0.136 0.000 2.320 285 Y HA 0.797 5.347 4.550 0.000 0.000 0.324 285 Y C 0.701 176.467 175.900 -0.224 0.000 1.190 285 Y CA -1.428 56.600 58.100 -0.120 0.000 1.215 285 Y CB 0.652 39.182 38.460 0.117 0.000 1.221 285 Y HN 0.092 nan 8.280 nan 0.000 0.486 286 G N 1.374 109.903 108.800 -0.451 0.000 2.471 286 G HA2 0.603 4.563 3.960 0.000 0.000 0.332 286 G HA3 0.603 4.563 3.960 0.000 0.000 0.332 286 G C -1.703 173.066 174.900 -0.218 0.000 1.176 286 G CA -1.097 43.637 45.100 -0.610 0.000 0.949 286 G HN 0.703 nan 8.290 nan 0.000 0.488 287 V N -0.114 119.815 119.914 0.025 0.000 2.656 287 V HA 0.836 4.956 4.120 0.000 0.000 0.307 287 V C 0.235 176.420 176.094 0.150 0.000 1.051 287 V CA -0.486 61.836 62.300 0.036 0.000 0.893 287 V CB 1.080 32.836 31.823 -0.112 0.000 0.999 287 V HN 1.258 nan 8.190 nan 0.000 0.426 288 A N 2.220 125.109 122.820 0.115 0.000 2.569 288 A HA 0.912 5.232 4.320 0.000 0.000 0.290 288 A C 0.015 177.584 177.584 -0.024 0.000 1.136 288 A CA -0.283 51.788 52.037 0.058 0.000 0.710 288 A CB 1.607 20.628 19.000 0.035 0.000 1.303 288 A HN 1.015 nan 8.150 nan 0.000 0.413 289 T N -0.316 114.224 114.554 -0.024 0.000 2.903 289 T HA 0.440 4.790 4.350 0.000 0.000 0.314 289 T C 0.364 175.029 174.700 -0.058 0.000 1.078 289 T CA -0.083 62.001 62.100 -0.027 0.000 1.114 289 T CB -0.342 68.526 68.868 -0.001 0.000 0.987 289 T HN 0.436 nan 8.240 nan 0.000 0.548 290 I N 3.541 124.074 120.570 -0.062 0.000 2.683 290 I HA 0.141 4.312 4.170 0.000 0.000 0.286 290 I C -1.875 174.219 176.117 -0.038 0.000 1.175 290 I CA -1.820 59.415 61.300 -0.109 0.000 1.429 290 I CB -0.076 37.803 38.000 -0.201 0.000 1.371 290 I HN 0.464 nan 8.210 nan 0.000 0.569 291 P HA -0.002 nan 4.420 nan 0.000 0.267 291 P C -0.249 177.174 177.300 0.205 0.000 1.200 291 P CA -0.223 62.828 63.100 -0.082 0.000 0.772 291 P CB 0.228 31.701 31.700 -0.377 0.000 0.855 292 T N 1.010 115.659 114.554 0.158 0.000 2.932 292 T HA 0.186 4.537 4.350 0.000 0.000 0.312 292 T C 0.527 175.393 174.700 0.277 0.000 1.071 292 T CA -0.525 61.681 62.100 0.177 0.000 1.128 292 T CB -0.043 68.869 68.868 0.074 0.000 0.984 292 T HN 0.112 nan 8.240 nan 0.000 0.549 293 L N 3.139 124.429 121.223 0.110 0.000 2.475 293 L HA 0.251 4.592 4.340 0.000 0.000 0.253 293 L C -1.060 175.740 176.870 -0.116 0.000 1.198 293 L CA -2.270 52.509 54.840 -0.102 0.000 0.814 293 L CB 0.214 42.106 42.059 -0.277 0.000 1.134 293 L HN 0.460 nan 8.230 nan 0.000 0.478 294 P HA -0.163 nan 4.420 nan 0.000 0.217 294 P C 0.621 177.832 177.300 -0.148 0.000 1.148 294 P CA 1.196 64.172 63.100 -0.206 0.000 0.828 294 P CB -0.110 31.358 31.700 -0.388 0.000 0.783 295 N N -1.158 117.436 118.700 -0.177 0.000 2.461 295 N HA 0.033 4.773 4.740 0.000 0.000 0.188 295 N C 1.289 176.747 175.510 -0.086 0.000 1.134 295 N CA 0.919 53.894 53.050 -0.126 0.000 0.878 295 N CB -1.142 37.259 38.487 -0.143 0.000 0.972 295 N HN 0.201 nan 8.380 nan 0.000 0.456 296 G N -0.673 108.086 108.800 -0.067 0.000 2.205 296 G HA2 -0.298 3.662 3.960 0.000 0.000 0.261 296 G HA3 -0.298 3.662 3.960 0.000 0.000 0.261 296 G C 0.007 174.887 174.900 -0.033 0.000 0.980 296 G CA 0.457 45.535 45.100 -0.036 0.000 0.632 296 G HN 0.420 nan 8.290 nan 0.000 0.533 297 K N 0.890 121.256 120.400 -0.057 0.000 2.090 297 K HA 0.460 4.780 4.320 0.000 0.000 0.250 297 K C 0.553 177.137 176.600 -0.028 0.000 1.004 297 K CA -0.566 55.688 56.287 -0.055 0.000 0.919 297 K CB 0.648 33.093 32.500 -0.092 0.000 1.045 297 K HN 0.281 nan 8.250 nan 0.000 0.471 298 E N 0.929 121.119 120.200 -0.017 0.000 2.383 298 E HA -0.034 4.316 4.350 0.000 0.000 0.264 298 E C -0.492 176.127 176.600 0.032 0.000 1.050 298 E CA -0.116 56.303 56.400 0.032 0.000 0.896 298 E CB 0.284 29.999 29.700 0.026 0.000 0.982 298 E HN 0.332 nan 8.360 nan 0.000 0.424 299 Y N 1.166 121.453 120.300 -0.022 0.000 2.674 299 Y HA 0.169 4.719 4.550 0.000 0.000 0.354 299 Y C 0.235 176.084 175.900 -0.086 0.000 1.089 299 Y CA -0.319 57.754 58.100 -0.046 0.000 1.444 299 Y CB 0.179 38.693 38.460 0.090 0.000 1.187 299 Y HN 0.457 nan 8.280 nan 0.000 0.523 300 A N 6.624 129.329 122.820 -0.192 0.000 3.126 300 A HA 0.613 4.933 4.320 0.000 0.000 0.268 300 A C 0.733 178.218 177.584 -0.165 0.000 1.605 300 A CA -0.014 51.932 52.037 -0.152 0.000 1.305 300 A CB -1.270 17.604 19.000 -0.209 0.000 1.160 300 A HN 0.908 nan 8.150 nan 0.000 0.609 301 A N 0.722 123.555 122.820 0.023 0.000 2.492 301 A HA 0.467 4.787 4.320 0.000 0.000 0.236 301 A C -0.045 177.558 177.584 0.032 0.000 1.078 301 A CA -0.078 51.977 52.037 0.030 0.000 0.773 301 A CB -0.230 18.850 19.000 0.133 0.000 1.023 301 A HN 0.539 nan 8.150 nan 0.000 0.504 302 F N 0.244 120.225 119.950 0.052 0.000 2.607 302 F HA 0.320 4.848 4.527 0.001 0.000 0.374 302 F C 1.552 177.384 175.800 0.053 0.000 1.104 302 F CA 1.012 59.005 58.000 -0.012 0.000 1.296 302 F CB 0.432 39.392 39.000 -0.067 0.000 1.085 302 F HN 0.558 nan 8.300 nan 0.000 0.584 303 G N 2.385 111.293 108.800 0.180 0.000 2.770 303 G HA2 0.472 4.432 3.960 0.000 0.000 0.307 303 G HA3 0.472 4.432 3.960 0.000 0.000 0.307 303 G C 0.300 175.386 174.900 0.311 0.000 0.863 303 G CA -0.026 45.021 45.100 -0.089 0.000 1.595 303 G HN 0.972 nan 8.290 nan 0.000 0.496 304 G N 0.198 109.350 108.800 0.586 0.000 2.940 304 G HA2 0.914 4.875 3.960 0.000 0.000 0.164 304 G HA3 0.914 4.875 3.960 0.000 0.000 0.164 304 G C 0.279 175.559 174.900 0.634 0.000 1.326 304 G CA -0.249 45.203 45.100 0.588 0.000 1.020 304 G HN 1.516 nan 8.290 nan 0.000 0.586 305 G N -1.634 107.355 108.800 0.316 0.000 2.346 305 G HA2 0.371 4.331 3.960 0.000 0.000 0.294 305 G HA3 0.371 4.331 3.960 0.000 0.000 0.294 305 G C -1.562 172.870 174.900 -0.780 0.000 1.294 305 G CA -0.662 44.423 45.100 -0.025 0.000 0.962 305 G HN 0.650 nan 8.290 nan 0.000 0.508 306 K N -0.614 119.241 120.400 -0.908 0.000 2.469 306 K HA 0.795 5.115 4.320 0.000 0.000 0.254 306 K C -0.244 175.872 176.600 -0.806 0.000 0.939 306 K CA -0.271 55.474 56.287 -0.904 0.000 0.812 306 K CB 2.502 34.642 32.500 -0.599 0.000 1.301 306 K HN 1.126 nan 8.250 nan 0.000 0.433 307 A N 1.323 123.793 122.820 -0.583 0.000 2.384 307 A HA 0.625 4.945 4.320 0.000 0.000 0.312 307 A C -1.675 175.724 177.584 -0.308 0.000 1.113 307 A CA -0.731 51.154 52.037 -0.253 0.000 0.779 307 A CB 0.481 19.527 19.000 0.076 0.000 1.307 307 A HN 0.701 nan 8.150 nan 0.000 0.436 308 W N 1.388 122.665 121.300 -0.038 0.000 2.311 308 W HA 0.461 5.121 4.660 0.000 0.000 0.310 308 W C 0.326 176.851 176.519 0.009 0.000 1.274 308 W CA -0.194 57.129 57.345 -0.037 0.000 1.215 308 W CB 1.298 30.723 29.460 -0.058 0.000 1.227 308 W HN 0.650 nan 8.180 nan 0.000 0.523 309 V N 1.914 121.987 119.914 0.264 0.000 3.046 309 V HA 0.721 4.841 4.120 0.000 0.000 0.316 309 V C -0.749 175.451 176.094 0.177 0.000 1.104 309 V CA -1.562 60.850 62.300 0.186 0.000 1.006 309 V CB 2.198 34.096 31.823 0.125 0.000 1.058 309 V HN 0.430 nan 8.190 nan 0.000 0.440 310 I N 2.099 122.756 120.570 0.146 0.000 2.468 310 I HA 0.468 4.639 4.170 0.000 0.000 0.284 310 I C -2.639 173.537 176.117 0.099 0.000 1.038 310 I CA -2.008 59.364 61.300 0.121 0.000 1.083 310 I CB 2.271 40.338 38.000 0.112 0.000 1.223 310 I HN 0.465 nan 8.210 nan 0.000 0.443 311 P HA -0.056 nan 4.420 nan 0.000 0.266 311 P C 0.228 177.557 177.300 0.049 0.000 1.193 311 P CA -0.074 63.053 63.100 0.046 0.000 0.770 311 P CB 0.555 32.270 31.700 0.025 0.000 0.836 312 Q N 2.677 122.500 119.800 0.038 0.000 2.226 312 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 312 Q C 1.301 177.321 176.000 0.034 0.000 0.975 312 Q CA 2.258 58.087 55.803 0.044 0.000 0.866 312 Q CB -1.090 27.669 28.738 0.033 0.000 0.915 312 Q HN 0.369 nan 8.270 nan 0.000 0.440 313 A N 1.049 123.882 122.820 0.022 0.000 2.379 313 A HA 0.389 4.709 4.320 0.000 0.000 0.236 313 A C 0.463 178.057 177.584 0.017 0.000 1.272 313 A CA 0.011 52.057 52.037 0.016 0.000 0.886 313 A CB -0.418 18.586 19.000 0.005 0.000 0.962 313 A HN 0.392 nan 8.150 nan 0.000 0.504 314 V N -1.700 118.229 119.914 0.026 0.000 2.763 314 V HA 0.062 4.183 4.120 0.000 0.000 0.306 314 V C 1.100 177.207 176.094 0.023 0.000 1.059 314 V CA 0.059 62.375 62.300 0.027 0.000 1.138 314 V CB 0.210 32.056 31.823 0.038 0.000 0.940 314 V HN 0.552 nan 8.190 nan 0.000 0.489 315 K N 2.545 122.955 120.400 0.017 0.000 2.009 315 K HA -0.132 4.189 4.320 0.000 0.000 0.210 315 K C 0.869 177.479 176.600 0.017 0.000 1.049 315 K CA 1.968 58.263 56.287 0.013 0.000 0.929 315 K CB -0.183 32.322 32.500 0.008 0.000 0.714 315 K HN 0.746 nan 8.250 nan 0.000 0.440 316 N N 0.515 119.228 118.700 0.021 0.000 2.664 316 N HA 0.054 4.795 4.740 0.000 0.000 0.257 316 N C -0.009 175.522 175.510 0.034 0.000 1.108 316 N CA -0.289 52.775 53.050 0.024 0.000 0.822 316 N CB 1.281 39.779 38.487 0.018 0.000 1.199 316 N HN -0.015 nan 8.380 nan 0.000 0.529 317 L N 3.357 124.602 121.223 0.037 0.000 2.046 317 L HA 0.056 4.396 4.340 0.000 0.000 0.208 317 L C 1.647 178.547 176.870 0.049 0.000 1.077 317 L CA 1.959 56.827 54.840 0.046 0.000 0.747 317 L CB -0.348 41.737 42.059 0.044 0.000 0.896 317 L HN 0.556 nan 8.230 nan 0.000 0.432 318 E N -0.235 119.991 120.200 0.043 0.000 2.070 318 E HA -0.281 4.070 4.350 0.000 0.000 0.197 318 E C 2.134 178.771 176.600 0.062 0.000 1.004 318 E CA 1.404 57.832 56.400 0.047 0.000 0.805 318 E CB -0.349 29.373 29.700 0.037 0.000 0.744 318 E HN 0.678 nan 8.360 nan 0.000 0.451 319 A N 0.815 123.670 122.820 0.059 0.000 1.933 319 A HA -0.168 4.152 4.320 0.000 0.000 0.218 319 A C 2.356 180.000 177.584 0.101 0.000 1.175 319 A CA 1.619 53.703 52.037 0.078 0.000 0.628 319 A CB -0.381 18.650 19.000 0.050 0.000 0.814 319 A HN 0.103 nan 8.150 nan 0.000 0.444 320 S N -0.872 114.877 115.700 0.082 0.000 2.368 320 S HA -0.170 4.301 4.470 0.000 0.000 0.224 320 S C 2.155 176.811 174.600 0.094 0.000 1.029 320 S CA 1.568 59.825 58.200 0.094 0.000 0.988 320 S CB -0.274 62.974 63.200 0.080 0.000 0.838 320 S HN 0.684 nan 8.310 nan 0.000 0.462 321 Q N 1.743 121.591 119.800 0.079 0.000 2.135 321 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 321 Q C 1.988 178.030 176.000 0.071 0.000 0.981 321 Q CA 1.551 57.394 55.803 0.066 0.000 0.856 321 Q CB -0.159 28.614 28.738 0.059 0.000 0.902 321 Q HN 0.204 nan 8.270 nan 0.000 0.425 322 K N -0.682 119.783 120.400 0.109 0.000 2.026 322 K HA -0.142 4.178 4.320 0.000 0.000 0.208 322 K C 1.934 178.627 176.600 0.154 0.000 1.048 322 K CA 1.353 57.738 56.287 0.163 0.000 0.929 322 K CB -0.465 32.167 32.500 0.221 0.000 0.713 322 K HN 0.294 nan 8.250 nan 0.000 0.439 323 F N 1.531 121.397 119.950 -0.140 0.000 2.186 323 F HA -0.150 4.377 4.527 0.000 0.000 0.299 323 F C 2.050 177.654 175.800 -0.326 0.000 1.090 323 F CA 0.686 58.381 58.000 -0.508 0.000 1.307 323 F CB -0.354 38.323 39.000 -0.539 0.000 1.019 323 F HN -0.278 nan 8.300 nan 0.000 0.489 324 V N 0.430 120.194 119.914 -0.251 0.000 2.295 324 V HA -0.307 3.813 4.120 0.000 0.000 0.246 324 V C 2.140 178.117 176.094 -0.195 0.000 1.049 324 V CA 2.219 64.347 62.300 -0.287 0.000 1.024 324 V CB -0.712 31.074 31.823 -0.060 0.000 0.648 324 V HN 0.222 nan 8.190 nan 0.000 0.447 325 D N -0.536 119.825 120.400 -0.065 0.000 2.123 325 D HA -0.201 4.439 4.640 0.000 0.000 0.196 325 D C 1.871 178.163 176.300 -0.014 0.000 0.992 325 D CA 1.367 55.365 54.000 -0.003 0.000 0.833 325 D CB -0.344 40.493 40.800 0.062 0.000 0.954 325 D HN 0.456 nan 8.370 nan 0.000 0.455 326 F N 1.039 120.865 119.950 -0.207 0.000 2.113 326 F HA -0.073 4.454 4.527 0.001 0.000 0.297 326 F C 2.197 177.802 175.800 -0.326 0.000 1.103 326 F CA 0.926 58.796 58.000 -0.217 0.000 1.248 326 F CB -0.289 38.573 39.000 -0.230 0.000 0.999 326 F HN -0.117 nan 8.300 nan 0.000 0.475 327 L N -0.137 120.770 121.223 -0.527 0.000 2.127 327 L HA -0.188 4.152 4.340 0.000 0.000 0.211 327 L C 2.142 178.887 176.870 -0.208 0.000 1.089 327 L CA 1.387 55.882 54.840 -0.576 0.000 0.757 327 L CB -0.630 40.751 42.059 -1.131 0.000 0.899 327 L HN 0.236 nan 8.230 nan 0.000 0.434 328 V N -3.862 115.976 119.914 -0.126 0.000 3.647 328 V HA 0.366 4.486 4.120 0.000 0.000 0.279 328 V C 1.149 177.218 176.094 -0.042 0.000 1.314 328 V CA -0.079 62.228 62.300 0.012 0.000 1.125 328 V CB -0.940 30.933 31.823 0.084 0.000 0.907 328 V HN 0.170 nan 8.190 nan 0.000 0.434 329 A N 1.031 123.772 122.820 -0.131 0.000 2.483 329 A HA 0.358 4.678 4.320 0.000 0.000 0.238 329 A C 1.571 179.074 177.584 -0.134 0.000 1.070 329 A CA 0.797 52.751 52.037 -0.138 0.000 0.770 329 A CB 0.008 18.878 19.000 -0.216 0.000 1.008 329 A HN 0.432 nan 8.150 nan 0.000 0.497 330 T N 0.953 115.451 114.554 -0.093 0.000 2.685 330 T HA -0.166 4.184 4.350 0.000 0.000 0.268 330 T C 1.748 176.377 174.700 -0.117 0.000 1.034 330 T CA 1.878 63.929 62.100 -0.082 0.000 1.149 330 T CB -0.192 68.636 68.868 -0.066 0.000 0.860 330 T HN 0.723 nan 8.240 nan 0.000 0.449 331 E N 0.868 120.977 120.200 -0.151 0.000 2.058 331 E HA -0.134 4.216 4.350 0.000 0.000 0.194 331 E C 2.418 178.937 176.600 -0.135 0.000 0.997 331 E CA 1.351 57.657 56.400 -0.157 0.000 0.801 331 E CB -0.220 29.386 29.700 -0.157 0.000 0.746 331 E HN 0.452 nan 8.360 nan 0.000 0.450 332 Q N 0.044 119.723 119.800 -0.201 0.000 2.230 332 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 332 Q C 2.041 178.110 176.000 0.113 0.000 0.963 332 Q CA 0.819 56.566 55.803 -0.093 0.000 0.866 332 Q CB -0.010 28.535 28.738 -0.321 0.000 0.931 332 Q HN 0.220 nan 8.270 nan 0.000 0.452 333 Q N 0.088 119.908 119.800 0.033 0.000 2.137 333 Q HA -0.049 4.292 4.340 0.000 0.000 0.198 333 Q C 1.749 177.804 176.000 0.092 0.000 0.960 333 Q CA 0.921 56.770 55.803 0.076 0.000 0.847 333 Q CB 0.070 28.834 28.738 0.044 0.000 0.915 333 Q HN 0.381 nan 8.270 nan 0.000 0.448 334 K N 0.066 120.476 120.400 0.017 0.000 2.032 334 K HA -0.107 4.213 4.320 0.000 0.000 0.209 334 K C 2.126 178.816 176.600 0.150 0.000 1.048 334 K CA 1.290 57.568 56.287 -0.015 0.000 0.927 334 K CB -0.094 32.159 32.500 -0.412 0.000 0.712 334 K HN -0.009 nan 8.250 nan 0.000 0.441 335 V N 1.669 121.663 119.914 0.132 0.000 2.490 335 V HA -0.219 3.901 4.120 0.000 0.000 0.250 335 V C 2.141 178.390 176.094 0.258 0.000 1.061 335 V CA 1.196 63.634 62.300 0.231 0.000 1.064 335 V CB -0.363 31.610 31.823 0.250 0.000 0.670 335 V HN 0.260 nan 8.190 nan 0.000 0.461 336 L N -0.222 121.088 121.223 0.145 0.000 2.012 336 L HA -0.217 4.123 4.340 0.000 0.000 0.210 336 L C 2.321 179.174 176.870 -0.028 0.000 1.073 336 L CA 2.323 57.013 54.840 -0.250 0.000 0.748 336 L CB -0.940 40.934 42.059 -0.308 0.000 0.891 336 L HN 0.482 nan 8.230 nan 0.000 0.431 337 Y N 0.484 120.805 120.300 0.035 0.000 2.128 337 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 337 Y C 2.261 178.223 175.900 0.104 0.000 1.154 337 Y CA 2.174 60.325 58.100 0.085 0.000 1.149 337 Y CB -0.488 38.071 38.460 0.164 0.000 0.976 337 Y HN 0.339 nan 8.280 nan 0.000 0.505 338 D N 0.262 120.744 120.400 0.136 0.000 2.133 338 D HA -0.185 4.455 4.640 0.000 0.000 0.195 338 D C 1.880 178.154 176.300 -0.042 0.000 0.997 338 D CA 1.797 55.831 54.000 0.057 0.000 0.840 338 D CB -0.197 40.728 40.800 0.208 0.000 0.947 338 D HN 0.463 nan 8.370 nan 0.000 0.452 339 K N -0.612 119.792 120.400 0.007 0.000 2.314 339 K HA 0.029 4.349 4.320 0.000 0.000 0.198 339 K C 1.679 178.246 176.600 -0.055 0.000 1.045 339 K CA 1.081 57.380 56.287 0.021 0.000 0.988 339 K CB 0.488 33.079 32.500 0.151 0.000 0.783 339 K HN 0.228 nan 8.250 nan 0.000 0.484 340 T N -3.850 110.633 114.554 -0.118 0.000 2.986 340 T HA 0.093 4.443 4.350 0.000 0.000 0.264 340 T C 0.600 175.209 174.700 -0.152 0.000 0.964 340 T CA 0.025 62.047 62.100 -0.130 0.000 0.895 340 T CB -0.069 68.734 68.868 -0.107 0.000 1.163 340 T HN 0.258 nan 8.240 nan 0.000 0.517 341 N N 0.869 119.397 118.700 -0.287 0.000 2.815 341 N HA -0.176 4.565 4.740 0.000 0.000 0.247 341 N C -0.606 174.870 175.510 -0.056 0.000 1.030 341 N CA 0.838 53.686 53.050 -0.335 0.000 0.881 341 N CB -0.885 37.505 38.487 -0.162 0.000 1.134 341 N HN 0.701 nan 8.380 nan 0.000 0.582 342 E N 0.223 120.426 120.200 0.005 0.000 2.373 342 E HA 0.190 4.540 4.350 0.000 0.000 0.263 342 E C -0.167 176.539 176.600 0.177 0.000 1.073 342 E CA -0.349 56.108 56.400 0.094 0.000 0.894 342 E CB 0.785 30.541 29.700 0.093 0.000 1.008 342 E HN 0.146 nan 8.360 nan 0.000 0.420 343 I N 4.297 124.943 120.570 0.127 0.000 2.337 343 I HA 0.127 4.297 4.170 0.000 0.000 0.291 343 I C -2.229 173.915 176.117 0.046 0.000 1.046 343 I CA -2.269 59.087 61.300 0.094 0.000 1.324 343 I CB 0.253 38.255 38.000 0.003 0.000 1.409 343 I HN 0.190 nan 8.210 nan 0.000 0.494 344 P HA 0.070 nan 4.420 nan 0.000 0.269 344 P C 0.127 177.433 177.300 0.011 0.000 1.209 344 P CA -0.014 63.115 63.100 0.047 0.000 0.776 344 P CB 0.912 32.655 31.700 0.073 0.000 0.876 345 A N 3.196 126.031 122.820 0.026 0.000 1.935 345 A HA -0.072 4.248 4.320 0.000 0.000 0.214 345 A C 1.176 178.779 177.584 0.032 0.000 1.178 345 A CA 0.599 52.658 52.037 0.035 0.000 0.640 345 A CB -0.893 18.162 19.000 0.092 0.000 0.825 345 A HN 0.641 nan 8.150 nan 0.000 0.447 346 N N 1.494 120.217 118.700 0.039 0.000 2.365 346 N HA -0.063 4.677 4.740 0.000 0.000 0.265 346 N C 1.201 176.722 175.510 0.018 0.000 1.288 346 N CA 1.160 54.227 53.050 0.029 0.000 0.869 346 N CB 0.770 39.272 38.487 0.025 0.000 1.071 346 N HN 0.428 nan 8.380 nan 0.000 0.480 347 T N 1.183 115.746 114.554 0.015 0.000 2.915 347 T HA -0.096 4.254 4.350 0.000 0.000 0.269 347 T C 1.389 176.096 174.700 0.011 0.000 1.071 347 T CA 1.101 63.207 62.100 0.011 0.000 1.132 347 T CB -0.052 68.825 68.868 0.014 0.000 0.878 347 T HN 0.595 nan 8.240 nan 0.000 0.479 348 E N 1.274 121.481 120.200 0.010 0.000 2.047 348 E HA 0.084 4.434 4.350 0.000 0.000 0.191 348 E C 2.600 179.213 176.600 0.023 0.000 0.987 348 E CA 0.934 57.340 56.400 0.011 0.000 0.799 348 E CB -0.339 29.360 29.700 -0.001 0.000 0.752 348 E HN 0.640 nan 8.360 nan 0.000 0.449 349 A N 0.953 123.782 122.820 0.015 0.000 1.972 349 A HA -0.189 4.132 4.320 0.000 0.000 0.219 349 A C 2.035 179.664 177.584 0.074 0.000 1.169 349 A CA 1.411 53.471 52.037 0.039 0.000 0.635 349 A CB -0.370 18.645 19.000 0.026 0.000 0.810 349 A HN 0.059 nan 8.150 nan 0.000 0.446 350 R N -0.344 120.171 120.500 0.025 0.000 2.092 350 R HA -0.061 4.279 4.340 0.000 0.000 0.231 350 R C 2.329 178.605 176.300 -0.039 0.000 1.119 350 R CA 1.538 57.628 56.100 -0.018 0.000 0.970 350 R CB -0.218 30.067 30.300 -0.026 0.000 0.864 350 R HN 0.486 nan 8.270 nan 0.000 0.440 351 S N -0.232 115.465 115.700 -0.005 0.000 2.368 351 S HA -0.202 4.268 4.470 0.000 0.000 0.225 351 S C 1.445 176.035 174.600 -0.018 0.000 1.030 351 S CA 1.323 59.516 58.200 -0.011 0.000 0.999 351 S CB -0.463 62.745 63.200 0.012 0.000 0.844 351 S HN 0.480 nan 8.310 nan 0.000 0.459 352 Y N 2.455 122.685 120.300 -0.116 0.000 2.114 352 Y HA -0.287 4.263 4.550 0.001 0.000 0.282 352 Y C 2.400 178.134 175.900 -0.277 0.000 1.165 352 Y CA 1.496 59.508 58.100 -0.146 0.000 1.148 352 Y CB -0.690 37.703 38.460 -0.112 0.000 0.972 352 Y HN 0.223 nan 8.280 nan 0.000 0.504 353 A N 0.391 122.925 122.820 -0.477 0.000 1.902 353 A HA -0.208 4.112 4.320 0.000 0.000 0.217 353 A C 2.050 179.323 177.584 -0.518 0.000 1.181 353 A CA 1.885 53.367 52.037 -0.924 0.000 0.623 353 A CB -0.777 17.756 19.000 -0.777 0.000 0.818 353 A HN 0.686 nan 8.150 nan 0.000 0.443 354 E N -0.709 119.324 120.200 -0.278 0.000 2.110 354 E HA -0.135 4.215 4.350 0.000 0.000 0.193 354 E C 2.096 178.600 176.600 -0.160 0.000 0.988 354 E CA 0.781 57.082 56.400 -0.166 0.000 0.804 354 E CB -0.339 29.304 29.700 -0.095 0.000 0.745 354 E HN 0.631 nan 8.360 nan 0.000 0.458 355 G N 1.689 110.374 108.800 -0.191 0.000 2.402 355 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 355 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 355 G C 1.541 176.329 174.900 -0.188 0.000 1.162 355 G CA 0.308 45.314 45.100 -0.156 0.000 0.777 355 G HN 0.011 nan 8.290 nan 0.000 0.539 356 K N 0.292 120.499 120.400 -0.321 0.000 2.160 356 K HA -0.151 4.169 4.320 0.000 0.000 0.206 356 K C 1.309 177.841 176.600 -0.112 0.000 1.047 356 K CA 0.917 57.056 56.287 -0.245 0.000 0.930 356 K CB -0.358 31.941 32.500 -0.337 0.000 0.720 356 K HN 0.340 nan 8.250 nan 0.000 0.450 357 N N 1.616 120.247 118.700 -0.115 0.000 2.741 357 N HA -0.138 4.602 4.740 0.000 0.000 0.250 357 N C -1.019 174.484 175.510 -0.012 0.000 1.115 357 N CA 0.995 54.012 53.050 -0.056 0.000 0.724 357 N CB -1.138 37.320 38.487 -0.048 0.000 1.090 357 N HN 0.474 nan 8.380 nan 0.000 0.558 358 D N -0.554 119.859 120.400 0.022 0.000 2.368 358 D HA -0.015 4.625 4.640 0.000 0.000 0.240 358 D C 0.947 177.273 176.300 0.044 0.000 1.169 358 D CA -0.040 53.990 54.000 0.050 0.000 0.906 358 D CB 0.564 41.430 40.800 0.110 0.000 1.187 358 D HN 0.414 nan 8.370 nan 0.000 0.435 359 E N -0.395 119.828 120.200 0.038 0.000 2.118 359 E HA -0.186 4.164 4.350 0.000 0.000 0.195 359 E C 1.842 178.464 176.600 0.037 0.000 0.992 359 E CA 0.590 57.013 56.400 0.039 0.000 0.804 359 E CB -0.110 29.614 29.700 0.041 0.000 0.741 359 E HN 0.380 nan 8.360 nan 0.000 0.458 360 L N 1.063 122.322 121.223 0.061 0.000 2.017 360 L HA -0.151 4.190 4.340 0.000 0.000 0.208 360 L C 2.225 179.109 176.870 0.023 0.000 1.073 360 L CA 1.988 56.842 54.840 0.022 0.000 0.745 360 L CB -0.785 41.321 42.059 0.078 0.000 0.894 360 L HN -0.006 nan 8.230 nan 0.000 0.432 361 T N -0.952 113.642 114.554 0.067 0.000 2.708 361 T HA -0.177 4.173 4.350 0.000 0.000 0.266 361 T C 1.728 176.434 174.700 0.009 0.000 1.037 361 T CA 1.979 64.107 62.100 0.046 0.000 1.146 361 T CB -0.574 68.315 68.868 0.036 0.000 0.865 361 T HN 0.459 nan 8.240 nan 0.000 0.435 362 T N 2.038 116.597 114.554 0.009 0.000 2.684 362 T HA -0.080 4.270 4.350 0.000 0.000 0.267 362 T C 2.392 177.100 174.700 0.012 0.000 1.036 362 T CA 1.317 63.421 62.100 0.007 0.000 1.148 362 T CB -0.593 68.281 68.868 0.009 0.000 0.863 362 T HN 0.448 nan 8.240 nan 0.000 0.436 363 A N 0.872 123.695 122.820 0.005 0.000 1.898 363 A HA -0.022 4.298 4.320 0.000 0.000 0.216 363 A C 2.599 180.192 177.584 0.014 0.000 1.181 363 A CA 1.256 53.292 52.037 -0.002 0.000 0.620 363 A CB -1.009 17.969 19.000 -0.037 0.000 0.819 363 A HN 0.346 nan 8.150 nan 0.000 0.442 364 V N 0.661 120.580 119.914 0.008 0.000 2.392 364 V HA -0.263 3.857 4.120 0.000 0.000 0.249 364 V C 2.428 178.571 176.094 0.081 0.000 1.059 364 V CA 1.795 64.119 62.300 0.040 0.000 1.051 364 V CB -0.652 31.178 31.823 0.011 0.000 0.658 364 V HN 0.512 nan 8.190 nan 0.000 0.455 365 I N -0.001 120.597 120.570 0.047 0.000 2.202 365 I HA -0.174 3.997 4.170 0.000 0.000 0.242 365 I C 2.410 178.600 176.117 0.121 0.000 1.091 365 I CA 1.644 62.984 61.300 0.066 0.000 1.368 365 I CB -1.130 36.882 38.000 0.020 0.000 1.058 365 I HN 0.371 nan 8.210 nan 0.000 0.410 366 K N 0.321 120.771 120.400 0.084 0.000 2.002 366 K HA -0.245 4.075 4.320 0.000 0.000 0.209 366 K C 2.141 178.805 176.600 0.106 0.000 1.048 366 K CA 1.327 57.662 56.287 0.080 0.000 0.930 366 K CB -0.279 32.250 32.500 0.048 0.000 0.714 366 K HN 0.087 nan 8.250 nan 0.000 0.438 367 Q N 0.583 120.452 119.800 0.114 0.000 2.135 367 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 367 Q C 1.670 177.778 176.000 0.180 0.000 0.981 367 Q CA 1.515 57.394 55.803 0.126 0.000 0.856 367 Q CB -0.381 28.424 28.738 0.112 0.000 0.902 367 Q HN 0.322 nan 8.270 nan 0.000 0.425 368 F N 0.239 120.224 119.950 0.059 0.000 2.333 368 F HA -0.161 4.366 4.527 0.000 0.000 0.300 368 F C 1.638 177.475 175.800 0.062 0.000 1.083 368 F CA 1.072 59.116 58.000 0.074 0.000 1.395 368 F CB 0.226 39.271 39.000 0.075 0.000 1.056 368 F HN 0.062 nan 8.300 nan 0.000 0.529 369 K N -0.304 120.181 120.400 0.142 0.000 2.217 369 K HA -0.084 4.237 4.320 0.000 0.000 0.202 369 K C 0.877 177.481 176.600 0.007 0.000 1.051 369 K CA 1.411 57.734 56.287 0.060 0.000 0.952 369 K CB -0.198 32.344 32.500 0.070 0.000 0.736 369 K HN 0.312 nan 8.250 nan 0.000 0.453 370 N N 0.459 119.170 118.700 0.017 0.000 2.270 370 N HA -0.029 4.712 4.740 0.000 0.000 0.198 370 N C -0.403 175.097 175.510 -0.017 0.000 1.117 370 N CA 0.084 53.136 53.050 0.004 0.000 0.845 370 N CB 0.688 39.192 38.487 0.028 0.000 0.980 370 N HN 0.158 nan 8.380 nan 0.000 0.486 371 T N -1.631 112.890 114.554 -0.054 0.000 2.927 371 T HA 0.331 4.681 4.350 0.000 0.000 0.281 371 T C -0.076 174.589 174.700 -0.058 0.000 0.998 371 T CA -0.956 61.109 62.100 -0.059 0.000 1.019 371 T CB 1.523 70.302 68.868 -0.148 0.000 1.061 371 T HN 0.122 nan 8.240 nan 0.000 0.518 372 Q N 0.473 120.288 119.800 0.025 0.000 2.235 372 Q HA 0.627 4.968 4.340 0.000 0.000 0.256 372 Q C -2.921 173.131 176.000 0.087 0.000 0.951 372 Q CA -2.219 53.615 55.803 0.053 0.000 0.890 372 Q CB 1.116 29.932 28.738 0.130 0.000 1.279 372 Q HN 0.313 nan 8.270 nan 0.000 0.444 373 P HA -0.027 nan 4.420 nan 0.000 0.269 373 P C -0.918 176.472 177.300 0.150 0.000 1.209 373 P CA -0.473 62.657 63.100 0.052 0.000 0.776 373 P CB 0.367 32.074 31.700 0.012 0.000 0.876 374 L N 5.721 127.028 121.223 0.140 0.000 2.562 374 L HA 0.199 4.539 4.340 0.000 0.000 0.271 374 L C -2.218 174.641 176.870 -0.017 0.000 1.167 374 L CA -1.472 53.336 54.840 -0.053 0.000 0.917 374 L CB -0.799 41.286 42.059 0.044 0.000 1.187 374 L HN 0.278 nan 8.230 nan 0.000 0.482 375 P HA 0.133 nan 4.420 nan 0.000 0.268 375 P C -0.660 176.693 177.300 0.088 0.000 1.205 375 P CA 0.179 63.315 63.100 0.059 0.000 0.771 375 P CB 0.421 32.194 31.700 0.121 0.000 0.858 376 N N 2.234 120.996 118.700 0.103 0.000 2.238 376 N HA 0.060 4.801 4.740 0.000 0.000 0.235 376 N C 0.157 175.721 175.510 0.089 0.000 1.209 376 N CA -0.331 52.785 53.050 0.110 0.000 0.879 376 N CB -0.656 37.899 38.487 0.114 0.000 1.136 376 N HN 0.365 nan 8.380 nan 0.000 0.517 377 I N -2.487 118.130 120.570 0.078 0.000 2.720 377 I HA 0.287 4.458 4.170 0.000 0.000 0.287 377 I C 1.108 177.245 176.117 0.032 0.000 1.090 377 I CA -0.590 60.724 61.300 0.024 0.000 1.384 377 I CB 0.823 38.789 38.000 -0.057 0.000 1.420 377 I HN -0.210 nan 8.210 nan 0.000 0.575 378 S N 2.455 118.156 115.700 0.002 0.000 2.392 378 S HA -0.236 4.234 4.470 0.000 0.000 0.232 378 S C 1.641 176.258 174.600 0.027 0.000 1.041 378 S CA 1.921 60.129 58.200 0.012 0.000 1.026 378 S CB -0.383 62.809 63.200 -0.013 0.000 0.845 378 S HN 0.790 nan 8.310 nan 0.000 0.465 379 Q N 0.084 119.866 119.800 -0.030 0.000 2.364 379 Q HA 0.120 4.460 4.340 0.000 0.000 0.207 379 Q C 1.976 178.093 176.000 0.195 0.000 0.970 379 Q CA 0.682 56.475 55.803 -0.016 0.000 0.888 379 Q CB -0.303 28.278 28.738 -0.260 0.000 0.951 379 Q HN 0.425 nan 8.270 nan 0.000 0.469 380 M N 0.216 119.970 119.600 0.256 0.000 2.149 380 M HA -0.179 4.301 4.480 0.000 0.000 0.261 380 M C 1.826 178.140 176.300 0.023 0.000 1.064 380 M CA 1.806 57.218 55.300 0.186 0.000 1.102 380 M CB -0.418 32.273 32.600 0.152 0.000 1.369 380 M HN 0.262 nan 8.290 nan 0.000 0.408 381 S N -0.433 115.374 115.700 0.178 0.000 2.440 381 S HA -0.055 4.415 4.470 0.000 0.000 0.238 381 S C 1.870 176.587 174.600 0.196 0.000 1.010 381 S CA 1.030 59.395 58.200 0.274 0.000 0.972 381 S CB -0.904 62.414 63.200 0.197 0.000 0.774 381 S HN 0.547 nan 8.310 nan 0.000 0.501 382 A N 0.431 123.305 122.820 0.090 0.000 2.218 382 A HA 0.473 4.793 4.320 0.000 0.000 0.209 382 A C 1.996 179.566 177.584 -0.022 0.000 1.168 382 A CA 0.446 52.517 52.037 0.056 0.000 0.804 382 A CB -0.271 18.761 19.000 0.052 0.000 0.834 382 A HN 0.437 nan 8.150 nan 0.000 0.482 383 V N -2.077 117.735 119.914 -0.169 0.000 2.599 383 V HA -0.183 3.938 4.120 0.000 0.000 0.245 383 V C 2.111 178.009 176.094 -0.326 0.000 1.046 383 V CA 1.188 63.264 62.300 -0.372 0.000 1.065 383 V CB -0.965 30.473 31.823 -0.642 0.000 0.703 383 V HN 0.815 nan 8.190 nan 0.000 0.464 384 W N 0.438 121.745 121.300 0.012 0.000 2.335 384 W HA -0.149 4.511 4.660 0.000 0.000 0.311 384 W C 2.382 178.938 176.519 0.063 0.000 1.213 384 W CA 1.378 58.778 57.345 0.092 0.000 1.274 384 W CB -0.536 29.014 29.460 0.149 0.000 1.148 384 W HN 0.187 nan 8.180 nan 0.000 0.498 385 D N -0.248 120.312 120.400 0.267 0.000 2.077 385 D HA -0.118 4.522 4.640 0.000 0.000 0.196 385 D C -0.484 175.877 176.300 0.101 0.000 0.986 385 D CA 1.809 55.917 54.000 0.180 0.000 0.829 385 D CB -1.665 39.221 40.800 0.142 0.000 0.983 385 D HN 0.005 nan 8.370 nan 0.000 0.453 386 P HA -0.120 nan 4.420 nan 0.000 0.216 386 P C 1.155 178.423 177.300 -0.054 0.000 1.153 386 P CA 1.787 64.877 63.100 -0.016 0.000 0.858 386 P CB -0.086 31.578 31.700 -0.059 0.000 0.789 387 A N -0.220 122.504 122.820 -0.159 0.000 1.930 387 A HA -0.221 4.100 4.320 0.000 0.000 0.217 387 A C 2.290 179.878 177.584 0.005 0.000 1.175 387 A CA 1.911 53.784 52.037 -0.274 0.000 0.627 387 A CB -1.156 17.288 19.000 -0.926 0.000 0.815 387 A HN 0.153 nan 8.150 nan 0.000 0.443 388 K N -0.246 120.241 120.400 0.145 0.000 2.057 388 K HA -0.170 4.150 4.320 0.000 0.000 0.207 388 K C 1.683 178.446 176.600 0.271 0.000 1.049 388 K CA 1.609 58.042 56.287 0.243 0.000 0.931 388 K CB -0.200 32.498 32.500 0.329 0.000 0.714 388 K HN 0.425 nan 8.250 nan 0.000 0.440 389 N N 0.941 119.782 118.700 0.236 0.000 2.188 389 N HA -0.187 4.554 4.740 0.000 0.000 0.184 389 N C 1.757 177.361 175.510 0.157 0.000 1.018 389 N CA 1.413 54.601 53.050 0.231 0.000 0.858 389 N CB -0.222 38.341 38.487 0.127 0.000 0.989 389 N HN 0.340 nan 8.380 nan 0.000 0.426 390 M N 0.819 120.466 119.600 0.078 0.000 2.088 390 M HA -0.208 4.272 4.480 0.000 0.000 0.256 390 M C 1.774 178.103 176.300 0.049 0.000 1.071 390 M CA 1.599 56.920 55.300 0.036 0.000 1.097 390 M CB -0.108 32.481 32.600 -0.018 0.000 1.315 390 M HN 0.052 nan 8.290 nan 0.000 0.406 391 L N -0.836 120.417 121.223 0.049 0.000 2.027 391 L HA -0.172 4.168 4.340 0.000 0.000 0.206 391 L C 2.311 179.132 176.870 -0.082 0.000 1.074 391 L CA 1.419 56.248 54.840 -0.017 0.000 0.745 391 L CB -0.838 41.212 42.059 -0.015 0.000 0.898 391 L HN 0.252 nan 8.230 nan 0.000 0.433 392 F N 0.729 120.674 119.950 -0.008 0.000 2.065 392 F HA -0.323 4.204 4.527 0.000 0.000 0.298 392 F C 2.421 178.193 175.800 -0.048 0.000 1.112 392 F CA 1.603 59.576 58.000 -0.044 0.000 1.212 392 F CB -0.394 38.604 39.000 -0.003 0.000 0.975 392 F HN 0.161 nan 8.300 nan 0.000 0.476 393 D N -0.067 120.440 120.400 0.179 0.000 2.144 393 D HA -0.148 4.493 4.640 0.000 0.000 0.199 393 D C 2.177 178.505 176.300 0.048 0.000 0.984 393 D CA 1.390 55.445 54.000 0.092 0.000 0.834 393 D CB -0.541 40.300 40.800 0.068 0.000 0.955 393 D HN 0.289 nan 8.370 nan 0.000 0.465 394 A N 0.548 123.384 122.820 0.027 0.000 1.874 394 A HA -0.062 4.259 4.320 0.000 0.000 0.214 394 A C 2.402 179.985 177.584 -0.002 0.000 1.189 394 A CA 1.524 53.566 52.037 0.009 0.000 0.615 394 A CB -0.718 18.284 19.000 0.004 0.000 0.830 394 A HN 0.206 nan 8.150 nan 0.000 0.443 395 V N -0.953 118.930 119.914 -0.051 0.000 2.667 395 V HA -0.114 4.006 4.120 0.000 0.000 0.252 395 V C 2.226 178.301 176.094 -0.032 0.000 1.065 395 V CA 2.316 64.563 62.300 -0.088 0.000 1.083 395 V CB -1.043 30.533 31.823 -0.413 0.000 0.692 395 V HN 0.661 nan 8.190 nan 0.000 0.468 396 S N 0.304 115.999 115.700 -0.007 0.000 2.489 396 S HA 0.288 4.759 4.470 0.000 0.000 0.228 396 S C 1.881 176.507 174.600 0.043 0.000 0.995 396 S CA 0.892 59.118 58.200 0.043 0.000 0.934 396 S CB -0.128 63.113 63.200 0.068 0.000 0.771 396 S HN 1.875 nan 8.310 nan 0.000 0.522 397 G N 0.907 109.726 108.800 0.032 0.000 2.159 397 G HA2 -0.326 3.634 3.960 0.000 0.000 0.256 397 G HA3 -0.326 3.634 3.960 0.000 0.000 0.256 397 G C 0.650 175.566 174.900 0.026 0.000 0.977 397 G CA 0.516 45.633 45.100 0.028 0.000 0.652 397 G HN 0.547 nan 8.290 nan 0.000 0.531 398 Q N -0.400 119.418 119.800 0.030 0.000 2.119 398 Q HA 0.040 4.380 4.340 0.000 0.000 0.201 398 Q C 1.282 177.295 176.000 0.021 0.000 0.972 398 Q CA 1.301 57.119 55.803 0.026 0.000 0.847 398 Q CB 0.058 28.814 28.738 0.031 0.000 0.903 398 Q HN 0.605 nan 8.270 nan 0.000 0.433 399 K N 1.043 121.456 120.400 0.021 0.000 2.340 399 K HA 0.157 4.478 4.320 0.000 0.000 0.244 399 K C -1.020 175.587 176.600 0.012 0.000 0.973 399 K CA -0.732 55.563 56.287 0.015 0.000 0.828 399 K CB 1.441 33.949 32.500 0.014 0.000 1.226 399 K HN 0.063 nan 8.250 nan 0.000 0.437 400 D N 0.417 120.821 120.400 0.007 0.000 2.358 400 D HA 0.063 4.704 4.640 0.000 0.000 0.244 400 D C 0.591 176.891 176.300 0.001 0.000 1.163 400 D CA -0.245 53.757 54.000 0.004 0.000 0.945 400 D CB 1.462 42.263 40.800 0.002 0.000 1.152 400 D HN 0.507 nan 8.370 nan 0.000 0.451 401 A N 2.061 124.880 122.820 -0.001 0.000 1.883 401 A HA -0.241 4.079 4.320 0.000 0.000 0.217 401 A C 2.144 179.719 177.584 -0.015 0.000 1.186 401 A CA 2.323 54.356 52.037 -0.007 0.000 0.624 401 A CB -0.684 18.312 19.000 -0.008 0.000 0.822 401 A HN 0.723 nan 8.150 nan 0.000 0.444 402 K N -0.589 119.802 120.400 -0.016 0.000 2.026 402 K HA -0.112 4.208 4.320 0.000 0.000 0.208 402 K C 1.963 178.552 176.600 -0.020 0.000 1.048 402 K CA 2.296 58.571 56.287 -0.021 0.000 0.929 402 K CB -0.722 31.768 32.500 -0.018 0.000 0.713 402 K HN 0.411 nan 8.250 nan 0.000 0.439 403 T N 0.534 115.081 114.554 -0.013 0.000 2.674 403 T HA -0.126 4.224 4.350 0.000 0.000 0.265 403 T C 1.896 176.589 174.700 -0.012 0.000 1.039 403 T CA 1.456 63.549 62.100 -0.011 0.000 1.150 403 T CB -0.653 68.212 68.868 -0.005 0.000 0.864 403 T HN 0.413 nan 8.240 nan 0.000 0.427 404 A N 1.673 124.488 122.820 -0.008 0.000 1.892 404 A HA -0.011 4.309 4.320 0.000 0.000 0.218 404 A C 2.654 180.224 177.584 -0.022 0.000 1.188 404 A CA 2.211 54.244 52.037 -0.007 0.000 0.631 404 A CB -1.253 17.749 19.000 0.002 0.000 0.822 404 A HN 0.538 nan 8.150 nan 0.000 0.447 405 A N -0.004 122.796 122.820 -0.032 0.000 1.858 405 A HA -0.204 4.116 4.320 0.000 0.000 0.216 405 A C 1.953 179.503 177.584 -0.056 0.000 1.190 405 A CA 1.799 53.804 52.037 -0.053 0.000 0.617 405 A CB -0.693 18.273 19.000 -0.058 0.000 0.827 405 A HN 0.550 nan 8.150 nan 0.000 0.443 406 N N 0.652 119.326 118.700 -0.042 0.000 2.104 406 N HA -0.148 4.592 4.740 0.000 0.000 0.190 406 N C 1.161 176.650 175.510 -0.033 0.000 1.024 406 N CA 1.674 54.702 53.050 -0.037 0.000 0.853 406 N CB -0.493 37.978 38.487 -0.027 0.000 1.008 406 N HN 0.460 nan 8.380 nan 0.000 0.424 407 D N 0.658 121.042 120.400 -0.027 0.000 2.117 407 D HA -0.021 4.620 4.640 0.000 0.000 0.198 407 D C 1.854 178.136 176.300 -0.029 0.000 0.982 407 D CA 1.053 55.040 54.000 -0.021 0.000 0.828 407 D CB -0.364 40.428 40.800 -0.012 0.000 0.967 407 D HN 0.220 nan 8.370 nan 0.000 0.464 408 A N 0.620 123.415 122.820 -0.042 0.000 1.902 408 A HA -0.148 4.172 4.320 0.000 0.000 0.217 408 A C 2.510 180.048 177.584 -0.077 0.000 1.181 408 A CA 1.314 53.312 52.037 -0.064 0.000 0.623 408 A CB -0.741 18.202 19.000 -0.095 0.000 0.818 408 A HN 0.153 nan 8.150 nan 0.000 0.443 409 V N 0.637 120.506 119.914 -0.076 0.000 2.358 409 V HA -0.237 3.883 4.120 0.000 0.000 0.246 409 V C 3.030 179.100 176.094 -0.040 0.000 1.047 409 V CA 2.429 64.686 62.300 -0.071 0.000 1.035 409 V CB -1.488 30.290 31.823 -0.074 0.000 0.658 409 V HN 0.860 nan 8.190 nan 0.000 0.452 410 T N -0.827 113.708 114.554 -0.031 0.000 2.720 410 T HA -0.187 4.163 4.350 0.000 0.000 0.268 410 T C 1.851 176.542 174.700 -0.014 0.000 1.037 410 T CA 1.738 63.828 62.100 -0.018 0.000 1.144 410 T CB -0.558 68.301 68.868 -0.015 0.000 0.864 410 T HN 0.392 nan 8.240 nan 0.000 0.444 411 L N 0.061 121.273 121.223 -0.018 0.000 2.093 411 L HA 0.102 4.442 4.340 0.000 0.000 0.208 411 L C 2.795 179.658 176.870 -0.011 0.000 1.085 411 L CA 1.050 55.882 54.840 -0.012 0.000 0.755 411 L CB -0.625 41.426 42.059 -0.012 0.000 0.904 411 L HN 0.241 nan 8.230 nan 0.000 0.435 412 I N -0.137 120.419 120.570 -0.023 0.000 2.202 412 I HA -0.275 3.895 4.170 0.000 0.000 0.242 412 I C 2.592 178.718 176.117 0.015 0.000 1.091 412 I CA 1.354 62.648 61.300 -0.011 0.000 1.368 412 I CB -0.308 37.669 38.000 -0.038 0.000 1.058 412 I HN 0.162 nan 8.210 nan 0.000 0.410 413 K N 0.651 121.056 120.400 0.009 0.000 2.044 413 K HA -0.242 4.078 4.320 0.000 0.000 0.210 413 K C 2.033 178.637 176.600 0.007 0.000 1.049 413 K CA 1.725 58.020 56.287 0.013 0.000 0.927 413 K CB -0.232 32.271 32.500 0.006 0.000 0.713 413 K HN 0.350 nan 8.250 nan 0.000 0.443 414 E N -0.072 120.130 120.200 0.003 0.000 2.048 414 E HA -0.215 4.135 4.350 0.000 0.000 0.202 414 E C 2.015 178.618 176.600 0.005 0.000 1.021 414 E CA 2.202 58.603 56.400 0.002 0.000 0.825 414 E CB -0.157 29.544 29.700 0.002 0.000 0.756 414 E HN 0.322 nan 8.360 nan 0.000 0.454 415 T N 1.864 116.423 114.554 0.009 0.000 2.833 415 T HA -0.103 4.247 4.350 0.000 0.000 0.269 415 T C 1.015 175.720 174.700 0.008 0.000 1.054 415 T CA 0.849 62.956 62.100 0.012 0.000 1.135 415 T CB -0.134 68.746 68.868 0.020 0.000 0.869 415 T HN 0.064 nan 8.240 nan 0.000 0.466 416 L N 0.000 121.226 121.223 0.006 0.000 2.949 416 L HA 0.000 4.340 4.340 0.000 0.000 0.249 416 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 416 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 416 L HN 0.000 nan 8.230 nan 0.000 0.502