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 3c2q_1_A DATA FIRST_RESID 73 DATA SEQUENCE ANIPEIENAN LKPALKDSVL PDGFYSTTNH PTHVKVNDEW IEVANPKXDA DATA SEQUENCE VIVVYPEEKR AETKVIRKVK KGDFVLIGHN GIRVXPPEXX XXXXXXXXXX DATA SEQUENCE XSEVSSEKPK EAIIKRIAKE XHEIREEYKK TGTGGIAIVG GPAIIHTGGG DATA SEQUENCE PALAKXVELG YIQAILAGNA LATHDIESAL YGTSLGVNIK TAKPVTGGHK DATA SEQUENCE HHIYAINAIN DAGNIKNAVE SGVLKEGIXY QCIKNNIPYV LAGSIRDDGP DATA SEQUENCE IPDVITDSXV AQDKXRTTVX DKKXVIXLST LLHSVATGNL XPSYIKTVCV DATA SEQUENCE DIQPSTVTKL XDRGTSQAIG VVTDVGVFLV LLLKELERLE L 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.590 177.584 0.011 0.000 1.274 73 A CA 0.000 52.042 52.037 0.008 0.000 0.836 73 A CB 0.000 19.006 19.000 0.010 0.000 0.831 74 N N 1.187 119.895 118.700 0.014 0.000 2.444 74 N HA 0.692 5.429 4.740 -0.005 0.000 0.262 74 N C -1.078 174.448 175.510 0.028 0.000 0.974 74 N CA -0.352 52.710 53.050 0.020 0.000 0.933 74 N CB 0.576 39.077 38.487 0.022 0.000 1.137 74 N HN 0.510 nan 8.380 nan 0.000 0.498 75 I N 5.633 126.223 120.570 0.034 0.000 2.495 75 I HA 0.288 4.455 4.170 -0.005 0.000 0.277 75 I C -1.718 174.436 176.117 0.062 0.000 1.045 75 I CA -2.143 59.184 61.300 0.045 0.000 1.135 75 I CB 1.832 39.858 38.000 0.044 0.000 1.241 75 I HN 0.457 nan 8.210 nan 0.000 0.469 76 P HA -0.240 nan 4.420 nan 0.000 0.217 76 P C 1.302 178.665 177.300 0.106 0.000 1.158 76 P CA 1.571 64.739 63.100 0.112 0.000 0.887 76 P CB 0.293 32.089 31.700 0.161 0.000 0.792 77 E N -0.902 119.369 120.200 0.117 0.000 2.147 77 E HA -0.193 4.154 4.350 -0.005 0.000 0.199 77 E C 1.552 178.313 176.600 0.268 0.000 1.005 77 E CA 1.312 57.814 56.400 0.170 0.000 0.810 77 E CB -0.381 29.398 29.700 0.131 0.000 0.736 77 E HN 0.415 nan 8.360 nan 0.000 0.460 78 I N -2.193 118.485 120.570 0.181 0.000 4.009 78 I HA 0.229 4.396 4.170 -0.005 0.000 0.331 78 I C -0.212 175.909 176.117 0.007 0.000 1.462 78 I CA -0.498 60.909 61.300 0.178 0.000 1.117 78 I CB 0.470 38.588 38.000 0.196 0.000 1.091 78 I HN -0.275 nan 8.210 nan 0.000 0.410 79 E N 2.661 122.853 120.200 -0.014 0.000 2.373 79 E HA 0.228 4.574 4.350 -0.005 0.000 0.263 79 E C -0.289 176.212 176.600 -0.166 0.000 1.073 79 E CA -0.263 56.093 56.400 -0.073 0.000 0.894 79 E CB 0.489 30.165 29.700 -0.041 0.000 1.008 79 E HN 0.263 nan 8.360 nan 0.000 0.420 80 N N 0.704 119.292 118.700 -0.187 0.000 2.412 80 N HA 0.017 4.754 4.740 -0.005 0.000 0.254 80 N C -0.216 175.173 175.510 -0.201 0.000 1.232 80 N CA 0.188 53.100 53.050 -0.230 0.000 0.880 80 N CB 0.555 38.928 38.487 -0.190 0.000 1.076 80 N HN 0.445 nan 8.380 nan 0.000 0.458 81 A N 2.926 125.614 122.820 -0.220 0.000 2.483 81 A HA 0.082 4.399 4.320 -0.005 0.000 0.238 81 A C 0.317 177.797 177.584 -0.173 0.000 1.070 81 A CA -0.154 51.773 52.037 -0.182 0.000 0.770 81 A CB -0.120 18.782 19.000 -0.163 0.000 1.008 81 A HN 0.740 nan 8.150 nan 0.000 0.497 82 N N 0.135 118.734 118.700 -0.168 0.000 2.499 82 N HA 0.544 5.280 4.740 -0.005 0.000 0.281 82 N C -0.904 174.534 175.510 -0.120 0.000 1.098 82 N CA -0.139 52.819 53.050 -0.153 0.000 0.979 82 N CB 0.985 39.377 38.487 -0.159 0.000 1.121 82 N HN 0.564 nan 8.380 nan 0.000 0.466 83 L N 1.351 122.490 121.223 -0.139 0.000 2.354 83 L HA 0.615 4.952 4.340 -0.005 0.000 0.269 83 L C -0.173 176.665 176.870 -0.053 0.000 1.005 83 L CA -0.983 53.794 54.840 -0.105 0.000 0.819 83 L CB 1.624 43.548 42.059 -0.226 0.000 1.311 83 L HN 0.294 nan 8.230 nan 0.000 0.423 84 K N 2.334 122.776 120.400 0.069 0.000 2.468 84 K HA 0.475 4.791 4.320 -0.005 0.000 0.252 84 K C -2.755 173.987 176.600 0.237 0.000 0.932 84 K CA -1.735 54.629 56.287 0.129 0.000 0.794 84 K CB 2.978 35.533 32.500 0.091 0.000 1.241 84 K HN 0.221 nan 8.250 nan 0.000 0.428 85 P HA 0.100 nan 4.420 nan 0.000 0.276 85 P C -0.578 176.766 177.300 0.074 0.000 1.230 85 P CA -0.358 62.851 63.100 0.181 0.000 0.776 85 P CB 0.710 32.495 31.700 0.141 0.000 0.888 86 A N 3.973 126.804 122.820 0.019 0.000 2.511 86 A HA 0.108 4.425 4.320 -0.005 0.000 0.242 86 A C 1.454 179.037 177.584 -0.002 0.000 1.069 86 A CA -0.139 51.901 52.037 0.004 0.000 0.763 86 A CB -0.527 18.459 19.000 -0.023 0.000 1.001 86 A HN 0.618 nan 8.150 nan 0.000 0.498 87 L N 0.733 121.960 121.223 0.007 0.000 2.418 87 L HA 0.104 4.441 4.340 -0.005 0.000 0.218 87 L C 0.682 177.549 176.870 -0.005 0.000 1.125 87 L CA 0.958 55.801 54.840 0.005 0.000 0.835 87 L CB -0.393 41.675 42.059 0.015 0.000 0.953 87 L HN 0.654 nan 8.230 nan 0.000 0.454 88 K N -0.773 119.620 120.400 -0.012 0.000 2.556 88 K HA 0.269 4.585 4.320 -0.005 0.000 0.274 88 K C -1.392 175.193 176.600 -0.024 0.000 0.966 88 K CA -1.054 55.223 56.287 -0.016 0.000 0.865 88 K CB 1.907 34.399 32.500 -0.013 0.000 1.444 88 K HN -0.288 nan 8.250 nan 0.000 0.433 89 D N 1.198 121.583 120.400 -0.025 0.000 2.533 89 D HA -0.005 4.631 4.640 -0.005 0.000 0.236 89 D C 0.033 176.312 176.300 -0.034 0.000 1.137 89 D CA 1.194 55.177 54.000 -0.028 0.000 0.867 89 D CB 0.486 41.272 40.800 -0.023 0.000 1.170 89 D HN 0.620 nan 8.370 nan 0.000 0.474 90 S N -0.803 114.871 115.700 -0.044 0.000 3.382 90 S HA -0.150 4.317 4.470 -0.005 0.000 0.293 90 S C 0.044 174.602 174.600 -0.070 0.000 1.262 90 S CA 0.395 58.560 58.200 -0.058 0.000 0.969 90 S CB -1.138 62.035 63.200 -0.046 0.000 1.136 90 S HN 0.355 nan 8.310 nan 0.000 0.635 91 V N 2.220 122.096 119.914 -0.063 0.000 2.409 91 V HA 0.458 4.574 4.120 -0.005 0.000 0.291 91 V C 0.210 176.258 176.094 -0.077 0.000 1.020 91 V CA -0.648 61.614 62.300 -0.063 0.000 0.848 91 V CB 1.625 33.431 31.823 -0.029 0.000 0.990 91 V HN 0.349 nan 8.190 nan 0.000 0.430 92 L N 7.316 128.455 121.223 -0.139 0.000 2.305 92 L HA 0.463 4.800 4.340 -0.005 0.000 0.281 92 L C -1.951 174.937 176.870 0.031 0.000 1.085 92 L CA -1.653 53.085 54.840 -0.170 0.000 0.813 92 L CB 1.136 42.805 42.059 -0.649 0.000 1.157 92 L HN 0.412 nan 8.230 nan 0.000 0.436 93 P HA 0.048 nan 4.420 nan 0.000 0.271 93 P C -0.908 176.547 177.300 0.259 0.000 1.218 93 P CA -0.460 62.731 63.100 0.152 0.000 0.780 93 P CB 0.428 32.203 31.700 0.126 0.000 0.901 94 D N 1.179 121.686 120.400 0.179 0.000 2.571 94 D HA 0.162 4.799 4.640 -0.005 0.000 0.231 94 D C 1.638 177.994 176.300 0.094 0.000 1.133 94 D CA 1.933 56.017 54.000 0.139 0.000 0.862 94 D CB -0.136 40.709 40.800 0.075 0.000 1.179 94 D HN 0.728 nan 8.370 nan 0.000 0.474 95 G N 1.892 110.681 108.800 -0.018 0.000 2.175 95 G HA2 -0.273 3.683 3.960 -0.005 0.000 0.244 95 G HA3 -0.273 3.683 3.960 -0.005 0.000 0.244 95 G C 0.428 175.287 174.900 -0.068 0.000 0.982 95 G CA 0.037 45.095 45.100 -0.070 0.000 0.641 95 G HN 0.550 nan 8.290 nan 0.000 0.527 96 F N 0.305 120.291 119.950 0.061 0.000 2.635 96 F HA 0.469 4.993 4.527 -0.005 0.000 0.379 96 F C 0.508 176.378 175.800 0.117 0.000 1.094 96 F CA -1.461 56.587 58.000 0.080 0.000 1.300 96 F CB 0.182 39.212 39.000 0.051 0.000 1.035 96 F HN 0.245 nan 8.300 nan 0.000 0.581 97 Y N 3.261 123.670 120.300 0.181 0.000 2.359 97 Y HA 0.360 4.907 4.550 -0.005 0.000 0.334 97 Y C -0.152 175.891 175.900 0.238 0.000 1.058 97 Y CA -0.508 57.664 58.100 0.120 0.000 1.244 97 Y CB 0.579 39.096 38.460 0.094 0.000 1.187 97 Y HN 0.754 nan 8.280 nan 0.000 0.510 98 S N 4.872 120.341 115.700 -0.386 0.000 2.465 98 S HA 0.197 4.664 4.470 -0.005 0.000 0.279 98 S C -0.217 173.965 174.600 -0.696 0.000 1.201 98 S CA -0.586 57.439 58.200 -0.292 0.000 1.053 98 S CB 0.178 63.311 63.200 -0.112 0.000 0.953 98 S HN 0.804 nan 8.310 nan 0.000 0.488 99 T N 1.182 115.539 114.554 -0.329 0.000 2.898 99 T HA 0.371 4.717 4.350 -0.005 0.000 0.301 99 T C 0.879 175.512 174.700 -0.112 0.000 1.049 99 T CA -0.821 61.175 62.100 -0.172 0.000 1.095 99 T CB 0.495 69.391 68.868 0.047 0.000 0.976 99 T HN 0.599 nan 8.240 nan 0.000 0.539 100 T N 0.099 114.652 114.554 -0.001 0.000 2.729 100 T HA 0.205 4.552 4.350 -0.005 0.000 0.298 100 T C 1.183 175.844 174.700 -0.066 0.000 1.013 100 T CA -0.403 61.686 62.100 -0.020 0.000 0.957 100 T CB 0.178 69.098 68.868 0.088 0.000 1.130 100 T HN 0.733 nan 8.240 nan 0.000 0.526 101 N N -0.968 117.604 118.700 -0.214 0.000 2.322 101 N HA -0.017 4.719 4.740 -0.005 0.000 0.194 101 N C -0.103 175.290 175.510 -0.196 0.000 1.126 101 N CA -0.074 52.847 53.050 -0.215 0.000 0.845 101 N CB -0.575 37.761 38.487 -0.252 0.000 0.976 101 N HN 0.590 nan 8.380 nan 0.000 0.475 102 H N 1.075 120.174 119.070 0.048 0.000 2.511 102 H HA 0.364 4.917 4.556 -0.005 0.000 0.346 102 H C -2.131 173.276 175.328 0.131 0.000 1.128 102 H CA -1.999 54.102 56.048 0.088 0.000 1.342 102 H CB 0.688 30.509 29.762 0.099 0.000 1.470 102 H HN 0.010 nan 8.280 nan 0.000 0.546 103 P HA -0.025 nan 4.420 nan 0.000 0.261 103 P C -0.421 177.029 177.300 0.250 0.000 1.183 103 P CA 0.690 63.953 63.100 0.272 0.000 0.761 103 P CB 0.384 32.254 31.700 0.284 0.000 0.785 104 T N 3.077 117.745 114.554 0.191 0.000 2.887 104 T HA 0.442 4.789 4.350 -0.005 0.000 0.288 104 T C -0.690 174.076 174.700 0.110 0.000 1.021 104 T CA -0.453 61.768 62.100 0.201 0.000 1.000 104 T CB 0.767 69.758 68.868 0.205 0.000 1.034 104 T HN 0.321 nan 8.240 nan 0.000 0.467 105 H N 0.189 119.325 119.070 0.110 0.000 2.572 105 H HA 0.664 5.217 4.556 -0.005 0.000 0.359 105 H C -0.419 175.124 175.328 0.359 0.000 1.134 105 H CA -0.629 55.534 56.048 0.191 0.000 1.187 105 H CB 1.537 31.344 29.762 0.075 0.000 1.597 105 H HN 0.496 nan 8.280 nan 0.000 0.524 106 V N 0.077 120.268 119.914 0.462 0.000 2.735 106 V HA 0.522 4.639 4.120 -0.005 0.000 0.310 106 V C -0.341 175.775 176.094 0.036 0.000 1.061 106 V CA -1.159 61.304 62.300 0.272 0.000 0.913 106 V CB 1.900 33.762 31.823 0.066 0.000 1.005 106 V HN 0.696 nan 8.190 nan 0.000 0.428 107 K N 3.033 123.127 120.400 -0.511 0.000 2.262 107 K HA 0.718 5.034 4.320 -0.005 0.000 0.282 107 K C -1.388 174.947 176.600 -0.442 0.000 1.066 107 K CA -0.412 55.329 56.287 -0.910 0.000 0.901 107 K CB 1.397 32.964 32.500 -1.555 0.000 1.089 107 K HN 0.753 nan 8.250 nan 0.000 0.476 108 V N 4.933 124.664 119.914 -0.305 0.000 2.577 108 V HA 0.173 4.289 4.120 -0.005 0.000 0.303 108 V C -0.440 175.556 176.094 -0.164 0.000 1.042 108 V CA -1.129 61.056 62.300 -0.193 0.000 0.872 108 V CB 1.641 33.398 31.823 -0.111 0.000 0.998 108 V HN 0.993 nan 8.190 nan 0.000 0.423 109 N N 4.160 122.771 118.700 -0.149 0.000 2.699 109 N HA -0.208 4.529 4.740 -0.005 0.000 0.256 109 N C 0.356 175.794 175.510 -0.121 0.000 0.993 109 N CA 1.319 54.300 53.050 -0.115 0.000 0.759 109 N CB -0.716 37.726 38.487 -0.075 0.000 0.906 109 N HN 1.015 nan 8.380 nan 0.000 0.541 110 D N -2.265 118.031 120.400 -0.173 0.000 3.028 110 D HA -0.188 4.449 4.640 -0.005 0.000 0.207 110 D C -0.324 175.871 176.300 -0.175 0.000 1.100 110 D CA 1.228 55.125 54.000 -0.172 0.000 0.995 110 D CB -0.802 39.939 40.800 -0.099 0.000 1.108 110 D HN 0.666 nan 8.370 nan 0.000 0.421 111 E N -0.716 119.371 120.200 -0.189 0.000 2.248 111 E HA 0.342 4.689 4.350 -0.005 0.000 0.267 111 E C -0.555 175.956 176.600 -0.148 0.000 0.877 111 E CA -0.718 55.616 56.400 -0.109 0.000 0.759 111 E CB 1.076 30.767 29.700 -0.015 0.000 1.182 111 E HN 0.018 nan 8.360 nan 0.000 0.418 112 W N 3.574 124.899 121.300 0.042 0.000 2.368 112 W HA 0.214 4.871 4.660 -0.005 0.000 0.316 112 W C 0.033 176.614 176.519 0.103 0.000 1.375 112 W CA -0.170 57.222 57.345 0.079 0.000 1.261 112 W CB 0.289 29.805 29.460 0.093 0.000 1.298 112 W HN 0.256 nan 8.180 nan 0.000 0.539 113 I N 3.121 123.882 120.570 0.319 0.000 2.359 113 I HA 0.117 4.284 4.170 -0.005 0.000 0.294 113 I C 0.330 176.515 176.117 0.112 0.000 0.987 113 I CA -0.932 60.479 61.300 0.185 0.000 1.225 113 I CB 1.341 39.400 38.000 0.099 0.000 1.366 113 I HN 0.356 nan 8.210 nan 0.000 0.466 114 E N 5.726 125.907 120.200 -0.033 0.000 2.223 114 E HA 0.253 4.600 4.350 -0.005 0.000 0.282 114 E C -1.098 175.398 176.600 -0.174 0.000 1.046 114 E CA -0.570 55.593 56.400 -0.395 0.000 0.857 114 E CB 1.202 30.740 29.700 -0.269 0.000 1.055 114 E HN 0.335 nan 8.360 nan 0.000 0.409 115 V N 4.008 123.822 119.914 -0.168 0.000 2.488 115 V HA 0.226 4.342 4.120 -0.005 0.000 0.277 115 V C 0.533 176.633 176.094 0.011 0.000 1.046 115 V CA -0.367 61.922 62.300 -0.017 0.000 0.986 115 V CB 0.825 32.668 31.823 0.034 0.000 0.989 115 V HN 0.795 nan 8.190 nan 0.000 0.475 116 A N 5.006 127.854 122.820 0.046 0.000 2.425 116 A HA 0.471 4.788 4.320 -0.005 0.000 0.249 116 A C 0.778 178.406 177.584 0.073 0.000 1.084 116 A CA -0.241 51.832 52.037 0.060 0.000 0.781 116 A CB -0.219 18.822 19.000 0.069 0.000 1.019 116 A HN 1.052 nan 8.150 nan 0.000 0.490 117 N N -0.432 118.317 118.700 0.082 0.000 2.725 117 N HA -0.092 4.645 4.740 -0.005 0.000 0.256 117 N C -2.783 172.768 175.510 0.067 0.000 1.087 117 N CA 0.811 53.907 53.050 0.077 0.000 0.690 117 N CB -1.707 36.816 38.487 0.060 0.000 0.891 117 N HN 0.546 nan 8.380 nan 0.000 0.553 118 P HA 0.139 nan 4.420 nan 0.000 0.266 118 P C 0.276 177.575 177.300 -0.002 0.000 1.195 118 P CA 0.758 63.894 63.100 0.060 0.000 0.768 118 P CB 1.068 32.825 31.700 0.095 0.000 0.838 122 A N -0.428 122.379 122.820 -0.022 0.000 2.524 122 A HA 0.915 5.232 4.320 -0.005 0.000 0.286 122 A C -0.352 177.240 177.584 0.014 0.000 1.203 122 A CA -0.594 51.434 52.037 -0.014 0.000 0.736 122 A CB 1.357 20.356 19.000 -0.001 0.000 1.322 122 A HN 0.238 nan 8.150 nan 0.000 0.424 123 V N -2.077 117.851 119.914 0.022 0.000 3.177 123 V HA 0.810 4.927 4.120 -0.005 0.000 0.319 123 V C -0.446 175.712 176.094 0.108 0.000 1.125 123 V CA -0.864 61.491 62.300 0.091 0.000 1.029 123 V CB 1.439 33.289 31.823 0.045 0.000 1.119 123 V HN 0.689 nan 8.190 nan 0.000 0.452 124 I N 1.260 121.921 120.570 0.153 0.000 2.362 124 I HA 0.486 4.653 4.170 -0.005 0.000 0.289 124 I C -0.656 175.483 176.117 0.036 0.000 0.994 124 I CA -0.764 60.599 61.300 0.105 0.000 1.158 124 I CB 1.855 39.938 38.000 0.140 0.000 1.315 124 I HN 0.407 nan 8.210 nan 0.000 0.451 125 V N 7.400 127.293 119.914 -0.035 0.000 2.427 125 V HA 0.396 4.513 4.120 -0.005 0.000 0.286 125 V C 0.058 175.951 176.094 -0.334 0.000 1.034 125 V CA -0.581 61.618 62.300 -0.169 0.000 0.893 125 V CB 1.921 33.618 31.823 -0.210 0.000 0.982 125 V HN 0.381 nan 8.190 nan 0.000 0.452 126 V N 5.050 124.767 119.914 -0.329 0.000 2.581 126 V HA 0.461 4.578 4.120 -0.005 0.000 0.303 126 V C -1.158 174.715 176.094 -0.368 0.000 1.041 126 V CA -0.691 61.453 62.300 -0.259 0.000 0.907 126 V CB 1.804 33.591 31.823 -0.060 0.000 0.994 126 V HN 0.780 nan 8.190 nan 0.000 0.442 127 Y N 4.454 124.825 120.300 0.118 0.000 2.863 127 Y HA 0.364 4.911 4.550 -0.006 0.000 0.348 127 Y C -1.977 173.983 175.900 0.099 0.000 1.028 127 Y CA -2.475 55.693 58.100 0.114 0.000 1.213 127 Y CB 0.929 39.425 38.460 0.060 0.000 1.120 127 Y HN 0.484 nan 8.280 nan 0.000 0.598 128 P HA -0.160 nan 4.420 nan 0.000 0.216 128 P C 0.944 178.305 177.300 0.101 0.000 1.150 128 P CA 1.604 64.768 63.100 0.106 0.000 0.837 128 P CB 0.494 32.225 31.700 0.051 0.000 0.786 129 E N -0.603 119.674 120.200 0.128 0.000 2.285 129 E HA -0.111 4.236 4.350 -0.005 0.000 0.194 129 E C 1.340 177.987 176.600 0.079 0.000 0.997 129 E CA 0.629 57.083 56.400 0.090 0.000 0.845 129 E CB -0.221 29.532 29.700 0.090 0.000 0.782 129 E HN 0.433 nan 8.360 nan 0.000 0.491 130 E N 0.486 120.750 120.200 0.107 0.000 2.479 130 E HA 0.043 4.390 4.350 -0.005 0.000 0.193 130 E C -0.384 176.265 176.600 0.082 0.000 1.049 130 E CA -0.067 56.379 56.400 0.077 0.000 0.870 130 E CB 0.189 29.921 29.700 0.054 0.000 0.944 130 E HN 0.035 nan 8.360 nan 0.000 0.492 131 K N 1.213 121.668 120.400 0.090 0.000 3.071 131 K HA -0.271 4.046 4.320 -0.005 0.000 0.262 131 K C -0.237 176.421 176.600 0.097 0.000 0.977 131 K CA 0.736 57.069 56.287 0.078 0.000 0.721 131 K CB -1.615 30.919 32.500 0.055 0.000 1.293 131 K HN 0.295 nan 8.250 nan 0.000 0.475 132 R N -1.226 119.363 120.500 0.148 0.000 2.836 132 R HA 0.857 5.194 4.340 -0.005 0.000 0.269 132 R C -1.421 175.024 176.300 0.243 0.000 1.010 132 R CA -0.769 55.435 56.100 0.173 0.000 0.930 132 R CB 2.032 32.424 30.300 0.153 0.000 1.218 132 R HN 0.080 nan 8.270 nan 0.000 0.473 133 A N 0.955 123.895 122.820 0.199 0.000 2.574 133 A HA 0.539 4.856 4.320 -0.005 0.000 0.297 133 A C -1.548 176.122 177.584 0.144 0.000 1.062 133 A CA -0.822 51.295 52.037 0.133 0.000 0.686 133 A CB 1.842 20.876 19.000 0.057 0.000 1.285 133 A HN 0.924 nan 8.150 nan 0.000 0.403 134 E N 0.241 120.521 120.200 0.132 0.000 2.408 134 E HA 0.653 5.000 4.350 -0.005 0.000 0.275 134 E C -1.082 175.570 176.600 0.086 0.000 0.935 134 E CA -0.889 55.586 56.400 0.124 0.000 0.775 134 E CB 1.539 31.345 29.700 0.176 0.000 1.277 134 E HN 0.323 nan 8.360 nan 0.000 0.455 135 T N 2.087 116.689 114.554 0.080 0.000 2.814 135 T HA 0.226 4.572 4.350 -0.005 0.000 0.297 135 T C -0.450 174.282 174.700 0.053 0.000 0.956 135 T CA -0.297 61.844 62.100 0.068 0.000 1.123 135 T CB 0.256 69.162 68.868 0.063 0.000 0.902 135 T HN 0.248 nan 8.240 nan 0.000 0.528 136 K N 2.549 122.971 120.400 0.038 0.000 2.426 136 K HA 0.485 4.802 4.320 -0.005 0.000 0.254 136 K C -0.011 176.586 176.600 -0.005 0.000 0.936 136 K CA -0.888 55.411 56.287 0.020 0.000 0.801 136 K CB 2.169 34.679 32.500 0.017 0.000 1.139 136 K HN 0.529 nan 8.250 nan 0.000 0.424 137 V N 0.990 120.896 119.914 -0.013 0.000 3.096 137 V HA 0.104 4.221 4.120 -0.005 0.000 0.306 137 V C 1.674 177.736 176.094 -0.053 0.000 1.088 137 V CA -0.220 62.059 62.300 -0.035 0.000 1.129 137 V CB 0.605 32.409 31.823 -0.031 0.000 1.014 137 V HN 0.952 nan 8.190 nan 0.000 0.486 138 I N 2.386 122.907 120.570 -0.082 0.000 2.185 138 I HA -0.270 3.897 4.170 -0.005 0.000 0.246 138 I C 2.843 178.916 176.117 -0.074 0.000 1.088 138 I CA 2.423 63.659 61.300 -0.108 0.000 1.347 138 I CB -0.039 37.873 38.000 -0.146 0.000 1.041 138 I HN 0.977 nan 8.210 nan 0.000 0.415 139 R N 0.683 121.151 120.500 -0.055 0.000 2.237 139 R HA -0.138 4.198 4.340 -0.005 0.000 0.219 139 R C 1.720 178.002 176.300 -0.031 0.000 1.080 139 R CA 1.185 57.261 56.100 -0.041 0.000 0.995 139 R CB -0.455 29.826 30.300 -0.033 0.000 0.875 139 R HN 0.336 nan 8.270 nan 0.000 0.462 140 K N 0.882 121.266 120.400 -0.027 0.000 2.374 140 K HA 0.180 4.497 4.320 -0.005 0.000 0.196 140 K C -0.214 176.379 176.600 -0.013 0.000 1.023 140 K CA -0.150 56.129 56.287 -0.014 0.000 1.103 140 K CB 0.939 33.437 32.500 -0.003 0.000 0.848 140 K HN -0.061 nan 8.250 nan 0.000 0.528 141 V N 3.306 123.202 119.914 -0.030 0.000 2.585 141 V HA -0.005 4.112 4.120 -0.005 0.000 0.296 141 V C 0.250 176.326 176.094 -0.030 0.000 1.035 141 V CA 0.263 62.544 62.300 -0.033 0.000 1.084 141 V CB 0.631 32.419 31.823 -0.059 0.000 0.953 141 V HN 0.104 nan 8.190 nan 0.000 0.483 142 K N 4.047 124.432 120.400 -0.025 0.000 2.203 142 K HA 0.373 4.690 4.320 -0.005 0.000 0.251 142 K C -0.234 176.341 176.600 -0.041 0.000 0.944 142 K CA -1.108 55.163 56.287 -0.027 0.000 0.829 142 K CB 1.710 34.201 32.500 -0.015 0.000 1.125 142 K HN 0.563 nan 8.250 nan 0.000 0.430 143 K N 0.451 120.828 120.400 -0.039 0.000 2.477 143 K HA -0.124 4.193 4.320 -0.005 0.000 0.275 143 K C 0.790 177.347 176.600 -0.072 0.000 1.054 143 K CA 1.717 57.978 56.287 -0.044 0.000 1.135 143 K CB -0.270 32.211 32.500 -0.033 0.000 0.854 143 K HN 0.839 nan 8.250 nan 0.000 0.484 144 G N 3.285 112.027 108.800 -0.097 0.000 2.258 144 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.233 144 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.233 144 G C -0.342 174.363 174.900 -0.325 0.000 1.006 144 G CA 0.092 45.078 45.100 -0.189 0.000 0.620 144 G HN 0.734 nan 8.290 nan 0.000 0.511 145 D N 0.890 121.169 120.400 -0.202 0.000 2.533 145 D HA 0.317 4.954 4.640 -0.005 0.000 0.236 145 D C 0.329 176.523 176.300 -0.177 0.000 1.137 145 D CA 0.235 54.111 54.000 -0.207 0.000 0.867 145 D CB 0.037 40.778 40.800 -0.097 0.000 1.170 145 D HN 0.055 nan 8.370 nan 0.000 0.474 146 F N 2.109 121.993 119.950 -0.110 0.000 2.439 146 F HA 0.118 4.641 4.527 -0.005 0.000 0.356 146 F C 0.500 176.237 175.800 -0.105 0.000 1.161 146 F CA -0.604 57.338 58.000 -0.097 0.000 1.151 146 F CB 0.126 39.064 39.000 -0.104 0.000 1.222 146 F HN -0.063 nan 8.300 nan 0.000 0.558 147 V N 5.588 125.589 119.914 0.145 0.000 2.498 147 V HA 0.134 4.251 4.120 -0.005 0.000 0.279 147 V C 0.115 176.270 176.094 0.100 0.000 1.048 147 V CA -0.933 61.423 62.300 0.093 0.000 0.967 147 V CB 1.435 33.312 31.823 0.090 0.000 0.988 147 V HN 0.481 nan 8.190 nan 0.000 0.473 148 L N 7.805 129.083 121.223 0.092 0.000 2.462 148 L HA 0.420 4.757 4.340 -0.005 0.000 0.272 148 L C -0.172 176.777 176.870 0.131 0.000 1.166 148 L CA 0.778 55.662 54.840 0.074 0.000 0.880 148 L CB -0.061 42.032 42.059 0.057 0.000 1.142 148 L HN 0.655 nan 8.230 nan 0.000 0.473 149 I N 2.517 123.126 120.570 0.065 0.000 3.206 149 I HA 1.036 5.202 4.170 -0.005 0.000 0.313 149 I C 0.697 176.815 176.117 0.002 0.000 1.103 149 I CA -0.348 60.996 61.300 0.074 0.000 0.985 149 I CB 1.496 39.529 38.000 0.055 0.000 1.240 149 I HN 0.931 nan 8.210 nan 0.000 0.464 150 G N 2.313 111.117 108.800 0.006 0.000 2.562 150 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.250 150 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.250 150 G C -0.018 174.872 174.900 -0.017 0.000 1.269 150 G CA 0.765 45.823 45.100 -0.070 0.000 0.919 150 G HN 1.690 nan 8.290 nan 0.000 0.574 151 H N -1.036 118.034 119.070 0.001 0.000 3.398 151 H HA 0.477 5.030 4.556 -0.005 0.000 0.260 151 H C 0.499 175.819 175.328 -0.013 0.000 1.189 151 H CA 0.030 56.080 56.048 0.003 0.000 1.145 151 H CB 0.039 29.810 29.762 0.015 0.000 1.599 151 H HN 0.379 nan 8.280 nan 0.000 0.615 152 N N 1.234 119.840 118.700 -0.157 0.000 2.473 152 N HA 0.385 5.122 4.740 -0.005 0.000 0.291 152 N C 0.872 176.339 175.510 -0.072 0.000 1.083 152 N CA 0.805 53.810 53.050 -0.074 0.000 0.951 152 N CB 1.517 39.914 38.487 -0.151 0.000 1.164 152 N HN 0.677 nan 8.380 nan 0.000 0.480 153 G N 1.241 110.036 108.800 -0.008 0.000 2.225 153 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.264 153 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.264 153 G C -0.301 174.675 174.900 0.126 0.000 1.060 153 G CA -0.076 44.998 45.100 -0.044 0.000 0.833 153 G HN 0.541 nan 8.290 nan 0.000 0.498 154 I N -0.269 120.406 120.570 0.176 0.000 2.382 154 I HA 0.486 4.653 4.170 -0.005 0.000 0.286 154 I C 0.391 176.605 176.117 0.162 0.000 1.002 154 I CA -0.811 60.547 61.300 0.097 0.000 1.135 154 I CB 1.851 39.717 38.000 -0.225 0.000 1.288 154 I HN 0.121 nan 8.210 nan 0.000 0.448 155 R N 5.777 126.381 120.500 0.172 0.000 2.409 155 R HA 0.707 5.044 4.340 -0.005 0.000 0.313 155 R C -1.202 175.125 176.300 0.046 0.000 0.953 155 R CA -0.445 55.644 56.100 -0.018 0.000 0.849 155 R CB 1.631 31.690 30.300 -0.402 0.000 1.171 155 R HN 0.454 nan 8.270 nan 0.000 0.458 159 P HA 0.308 nan 4.420 nan 0.000 0.269 159 P C 0.096 177.420 177.300 0.040 0.000 1.209 159 P CA -0.198 62.958 63.100 0.092 0.000 0.776 159 P CB 0.616 32.422 31.700 0.176 0.000 0.876 175 E N 2.493 122.696 120.200 0.005 0.000 2.376 175 E HA 0.397 4.743 4.350 -0.005 0.000 0.266 175 E C -0.398 176.202 176.600 0.001 0.000 1.009 175 E CA -0.286 56.115 56.400 0.002 0.000 0.902 175 E CB 0.813 30.515 29.700 0.003 0.000 0.972 175 E HN 0.239 nan 8.360 nan 0.000 0.439 176 V N 4.673 124.585 119.914 -0.002 0.000 2.470 176 V HA 0.264 4.380 4.120 -0.005 0.000 0.276 176 V C 0.089 176.180 176.094 -0.005 0.000 1.040 176 V CA 0.374 62.670 62.300 -0.006 0.000 1.008 176 V CB 0.654 32.472 31.823 -0.009 0.000 0.990 176 V HN 0.668 nan 8.190 nan 0.000 0.477 177 S N 2.762 118.459 115.700 -0.005 0.000 2.535 177 S HA 0.296 4.763 4.470 -0.005 0.000 0.272 177 S C 0.769 175.367 174.600 -0.003 0.000 1.149 177 S CA 0.006 58.205 58.200 -0.003 0.000 0.888 177 S CB 2.015 65.215 63.200 0.001 0.000 1.110 177 S HN 0.928 nan 8.310 nan 0.000 0.463 178 S N 2.232 117.931 115.700 -0.003 0.000 2.515 178 S HA 0.118 4.585 4.470 -0.005 0.000 0.231 178 S C 0.335 174.939 174.600 0.007 0.000 0.987 178 S CA 0.339 58.539 58.200 0.001 0.000 0.936 178 S CB -0.413 62.786 63.200 -0.001 0.000 0.766 178 S HN 0.748 nan 8.310 nan 0.000 0.528 179 E N 1.536 121.739 120.200 0.006 0.000 2.122 179 E HA 0.331 4.678 4.350 -0.005 0.000 0.288 179 E C -0.786 175.820 176.600 0.010 0.000 1.260 179 E CA -0.111 56.294 56.400 0.008 0.000 1.344 179 E CB 0.215 29.918 29.700 0.006 0.000 1.337 179 E HN 0.457 nan 8.360 nan 0.000 0.484 180 K N 1.028 121.436 120.400 0.014 0.000 2.508 180 K HA 0.381 4.697 4.320 -0.005 0.000 0.260 180 K C -2.791 173.822 176.600 0.021 0.000 0.949 180 K CA -2.259 54.038 56.287 0.016 0.000 0.834 180 K CB 1.939 34.449 32.500 0.017 0.000 1.365 180 K HN -0.052 nan 8.250 nan 0.000 0.437 181 P HA 0.045 nan 4.420 nan 0.000 0.264 181 P C -0.135 177.183 177.300 0.030 0.000 1.229 181 P CA -0.054 63.058 63.100 0.021 0.000 0.780 181 P CB 0.589 32.299 31.700 0.016 0.000 0.808 182 K N 2.771 123.192 120.400 0.034 0.000 2.128 182 K HA -0.070 4.247 4.320 -0.005 0.000 0.202 182 K C 1.693 178.319 176.600 0.042 0.000 1.050 182 K CA 0.962 57.282 56.287 0.055 0.000 0.966 182 K CB -0.133 32.407 32.500 0.066 0.000 0.759 182 K HN 0.485 nan 8.250 nan 0.000 0.454 183 E N 1.068 121.280 120.200 0.019 0.000 2.097 183 E HA -0.210 4.137 4.350 -0.005 0.000 0.196 183 E C 1.839 178.438 176.600 -0.002 0.000 1.000 183 E CA 1.322 57.721 56.400 -0.002 0.000 0.804 183 E CB 0.023 29.719 29.700 -0.007 0.000 0.740 183 E HN 0.246 nan 8.360 nan 0.000 0.454 184 A N 0.804 123.629 122.820 0.009 0.000 1.883 184 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 184 A C 2.164 179.758 177.584 0.017 0.000 1.186 184 A CA 1.513 53.556 52.037 0.009 0.000 0.624 184 A CB -0.605 18.403 19.000 0.013 0.000 0.822 184 A HN 0.405 nan 8.150 nan 0.000 0.444 185 I N -0.164 120.427 120.570 0.035 0.000 2.315 185 I HA -0.150 4.017 4.170 -0.005 0.000 0.248 185 I C 2.109 178.262 176.117 0.060 0.000 1.117 185 I CA 0.950 62.282 61.300 0.054 0.000 1.404 185 I CB -0.203 37.841 38.000 0.074 0.000 1.071 185 I HN 0.374 nan 8.210 nan 0.000 0.419 186 I N 0.119 120.714 120.570 0.041 0.000 2.226 186 I HA -0.322 3.845 4.170 -0.005 0.000 0.245 186 I C 2.405 178.483 176.117 -0.064 0.000 1.100 186 I CA 1.316 62.593 61.300 -0.039 0.000 1.374 186 I CB -0.474 37.445 38.000 -0.134 0.000 1.057 186 I HN 0.136 nan 8.210 nan 0.000 0.413 187 K N 0.515 120.889 120.400 -0.043 0.000 2.063 187 K HA -0.186 4.131 4.320 -0.005 0.000 0.208 187 K C 2.293 178.881 176.600 -0.020 0.000 1.048 187 K CA 1.460 57.723 56.287 -0.040 0.000 0.928 187 K CB -0.172 32.311 32.500 -0.028 0.000 0.713 187 K HN 0.285 nan 8.250 nan 0.000 0.442 188 R N 0.544 121.044 120.500 0.001 0.000 2.075 188 R HA -0.048 4.288 4.340 -0.005 0.000 0.232 188 R C 2.362 178.678 176.300 0.027 0.000 1.126 188 R CA 1.182 57.292 56.100 0.017 0.000 0.963 188 R CB -0.334 29.982 30.300 0.027 0.000 0.858 188 R HN 0.174 nan 8.270 nan 0.000 0.435 189 I N 0.682 121.272 120.570 0.032 0.000 2.163 189 I HA -0.305 3.861 4.170 -0.005 0.000 0.243 189 I C 2.622 178.743 176.117 0.008 0.000 1.085 189 I CA 1.388 62.713 61.300 0.042 0.000 1.347 189 I CB -0.438 37.614 38.000 0.087 0.000 1.044 189 I HN 0.211 nan 8.210 nan 0.000 0.408 190 A N 0.682 123.478 122.820 -0.040 0.000 1.908 190 A HA -0.291 4.026 4.320 -0.005 0.000 0.218 190 A C 2.410 180.006 177.584 0.019 0.000 1.181 190 A CA 2.118 54.115 52.037 -0.066 0.000 0.627 190 A CB -0.617 18.323 19.000 -0.101 0.000 0.818 190 A HN 0.391 nan 8.150 nan 0.000 0.445 191 K N 0.174 120.589 120.400 0.026 0.000 2.009 191 K HA -0.189 4.128 4.320 -0.005 0.000 0.210 191 K C 1.203 177.874 176.600 0.118 0.000 1.049 191 K CA 1.457 57.781 56.287 0.061 0.000 0.929 191 K CB -0.215 32.303 32.500 0.030 0.000 0.714 191 K HN 0.490 nan 8.250 nan 0.000 0.440 195 E N 1.486 121.815 120.200 0.216 0.000 2.072 195 E HA -0.053 4.294 4.350 -0.005 0.000 0.191 195 E C 2.094 178.740 176.600 0.076 0.000 0.985 195 E CA 1.469 57.947 56.400 0.130 0.000 0.801 195 E CB 0.382 30.159 29.700 0.127 0.000 0.750 195 E HN 0.425 nan 8.360 nan 0.000 0.452 196 I N 0.869 121.498 120.570 0.098 0.000 2.226 196 I HA -0.269 3.897 4.170 -0.005 0.000 0.245 196 I C 2.779 178.943 176.117 0.077 0.000 1.100 196 I CA 0.995 62.349 61.300 0.091 0.000 1.374 196 I CB -0.237 37.823 38.000 0.101 0.000 1.057 196 I HN 0.043 nan 8.210 nan 0.000 0.413 197 R N 0.966 121.491 120.500 0.042 0.000 2.081 197 R HA -0.186 4.151 4.340 -0.005 0.000 0.235 197 R C 2.150 178.422 176.300 -0.046 0.000 1.131 197 R CA 1.449 57.523 56.100 -0.044 0.000 0.960 197 R CB -0.025 30.096 30.300 -0.299 0.000 0.856 197 R HN 0.251 nan 8.270 nan 0.000 0.436 198 E N 0.777 120.907 120.200 -0.116 0.000 2.085 198 E HA -0.253 4.093 4.350 -0.005 0.000 0.194 198 E C 1.733 178.317 176.600 -0.026 0.000 0.994 198 E CA 1.729 58.070 56.400 -0.099 0.000 0.801 198 E CB -0.294 29.348 29.700 -0.097 0.000 0.743 198 E HN 0.603 nan 8.360 nan 0.000 0.453 199 E N -0.154 120.055 120.200 0.015 0.000 2.106 199 E HA -0.209 4.138 4.350 -0.005 0.000 0.192 199 E C 2.102 178.724 176.600 0.038 0.000 0.984 199 E CA 0.662 57.078 56.400 0.027 0.000 0.806 199 E CB -0.326 29.401 29.700 0.045 0.000 0.750 199 E HN 0.279 nan 8.360 nan 0.000 0.458 200 Y N 1.585 121.864 120.300 -0.035 0.000 2.181 200 Y HA -0.165 4.382 4.550 -0.005 0.000 0.288 200 Y C 1.811 177.683 175.900 -0.046 0.000 1.146 200 Y CA 1.930 60.010 58.100 -0.034 0.000 1.164 200 Y CB 0.038 38.477 38.460 -0.035 0.000 0.982 200 Y HN -0.076 nan 8.280 nan 0.000 0.515 201 K N 0.189 120.524 120.400 -0.107 0.000 2.057 201 K HA -0.184 4.132 4.320 -0.005 0.000 0.207 201 K C 2.035 178.523 176.600 -0.187 0.000 1.049 201 K CA 1.898 58.079 56.287 -0.176 0.000 0.931 201 K CB -0.171 32.280 32.500 -0.082 0.000 0.714 201 K HN 0.342 nan 8.250 nan 0.000 0.440 202 K N 0.039 120.364 120.400 -0.124 0.000 2.097 202 K HA -0.092 4.224 4.320 -0.005 0.000 0.205 202 K C 2.224 178.753 176.600 -0.118 0.000 1.050 202 K CA 1.834 58.063 56.287 -0.098 0.000 0.938 202 K CB -0.016 32.450 32.500 -0.056 0.000 0.718 202 K HN 0.299 nan 8.250 nan 0.000 0.442 203 T N -4.096 110.371 114.554 -0.144 0.000 2.990 203 T HA 0.197 4.543 4.350 -0.005 0.000 0.249 203 T C 1.482 176.069 174.700 -0.188 0.000 1.039 203 T CA 0.499 62.524 62.100 -0.125 0.000 1.036 203 T CB 0.674 69.502 68.868 -0.066 0.000 0.994 203 T HN 0.297 nan 8.240 nan 0.000 0.489 204 G N 1.655 110.227 108.800 -0.380 0.000 2.162 204 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.260 204 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.260 204 G C 0.282 175.019 174.900 -0.272 0.000 0.976 204 G CA 0.858 45.659 45.100 -0.499 0.000 0.655 204 G HN 1.335 nan 8.290 nan 0.000 0.533 205 T N -3.429 111.076 114.554 -0.082 0.000 2.901 205 T HA 0.934 5.280 4.350 -0.005 0.000 0.293 205 T C 1.044 175.918 174.700 0.290 0.000 1.084 205 T CA 0.678 62.862 62.100 0.139 0.000 1.008 205 T CB 2.402 71.308 68.868 0.063 0.000 1.170 205 T HN 2.193 nan 8.240 nan 0.000 0.509 206 G N 0.388 109.334 108.800 0.243 0.000 2.603 206 G HA2 0.359 4.315 3.960 -0.005 0.000 0.245 206 G HA3 0.359 4.315 3.960 -0.005 0.000 0.245 206 G C 0.789 175.766 174.900 0.128 0.000 1.195 206 G CA 0.701 45.911 45.100 0.182 0.000 0.953 206 G HN 2.819 nan 8.290 nan 0.000 0.566 207 G N -0.912 107.940 108.800 0.087 0.000 2.642 207 G HA2 0.187 4.144 3.960 -0.005 0.000 0.231 207 G HA3 0.187 4.144 3.960 -0.005 0.000 0.231 207 G C -0.177 174.687 174.900 -0.060 0.000 1.338 207 G CA 0.315 45.348 45.100 -0.112 0.000 0.883 207 G HN 1.746 nan 8.290 nan 0.000 0.570 208 I N 0.818 121.327 120.570 -0.100 0.000 2.498 208 I HA 0.641 4.808 4.170 -0.005 0.000 0.290 208 I C 0.536 176.639 176.117 -0.025 0.000 1.032 208 I CA -0.584 60.704 61.300 -0.020 0.000 1.073 208 I CB 1.931 39.947 38.000 0.027 0.000 1.251 208 I HN 1.035 nan 8.210 nan 0.000 0.426 209 A N 7.046 129.869 122.820 0.004 0.000 2.325 209 A HA 0.825 5.142 4.320 -0.005 0.000 0.333 209 A C -0.719 176.882 177.584 0.028 0.000 1.155 209 A CA -0.496 51.549 52.037 0.014 0.000 0.814 209 A CB 0.969 19.981 19.000 0.019 0.000 1.206 209 A HN 0.513 nan 8.150 nan 0.000 0.482 210 I N 2.263 122.853 120.570 0.033 0.000 2.377 210 I HA 0.335 4.502 4.170 -0.005 0.000 0.293 210 I C -0.305 175.832 176.117 0.033 0.000 0.987 210 I CA -0.659 60.661 61.300 0.034 0.000 1.185 210 I CB 1.336 39.356 38.000 0.034 0.000 1.341 210 I HN 0.275 nan 8.210 nan 0.000 0.455 211 V N 5.389 125.320 119.914 0.029 0.000 2.370 211 V HA 0.774 4.890 4.120 -0.005 0.000 0.279 211 V C 0.523 176.618 176.094 0.002 0.000 1.029 211 V CA -0.404 61.915 62.300 0.032 0.000 0.870 211 V CB 1.321 33.173 31.823 0.048 0.000 0.984 211 V HN 0.943 nan 8.190 nan 0.000 0.451 212 G N 2.621 111.402 108.800 -0.032 0.000 2.591 212 G HA2 0.734 4.691 3.960 -0.005 0.000 0.306 212 G HA3 0.734 4.691 3.960 -0.005 0.000 0.306 212 G C -0.408 174.414 174.900 -0.130 0.000 1.334 212 G CA -0.258 44.806 45.100 -0.060 0.000 0.981 212 G HN 0.996 nan 8.290 nan 0.000 0.491 213 G N 0.311 109.044 108.800 -0.112 0.000 2.735 213 G HA2 0.739 4.696 3.960 -0.005 0.000 0.301 213 G HA3 0.739 4.696 3.960 -0.005 0.000 0.301 213 G C -1.447 173.388 174.900 -0.109 0.000 1.279 213 G CA -1.359 43.658 45.100 -0.138 0.000 1.019 213 G HN 0.341 nan 8.290 nan 0.000 0.497 214 P HA -0.039 nan 4.420 nan 0.000 0.226 214 P C 1.726 178.825 177.300 -0.334 0.000 1.153 214 P CA 1.239 64.227 63.100 -0.187 0.000 0.777 214 P CB 0.215 31.874 31.700 -0.068 0.000 0.794 215 A N 0.328 123.079 122.820 -0.115 0.000 2.024 215 A HA -0.167 4.150 4.320 -0.005 0.000 0.220 215 A C 2.244 179.793 177.584 -0.058 0.000 1.164 215 A CA 1.119 53.138 52.037 -0.029 0.000 0.643 215 A CB -1.551 17.466 19.000 0.029 0.000 0.806 215 A HN 0.155 nan 8.150 nan 0.000 0.451 216 I N -0.089 120.436 120.570 -0.075 0.000 2.208 216 I HA -0.272 3.895 4.170 -0.005 0.000 0.245 216 I C 2.083 178.165 176.117 -0.058 0.000 1.097 216 I CA 1.040 62.314 61.300 -0.043 0.000 1.363 216 I CB -0.277 37.701 38.000 -0.037 0.000 1.051 216 I HN 0.282 nan 8.210 nan 0.000 0.413 217 I N -0.094 120.392 120.570 -0.139 0.000 2.235 217 I HA -0.210 3.957 4.170 -0.005 0.000 0.241 217 I C 2.620 178.687 176.117 -0.084 0.000 1.085 217 I CA 1.612 62.837 61.300 -0.126 0.000 1.378 217 I CB -1.973 35.934 38.000 -0.155 0.000 1.076 217 I HN 0.276 nan 8.210 nan 0.000 0.415 218 H N 1.153 120.209 119.070 -0.024 0.000 2.422 218 H HA -0.099 4.455 4.556 -0.004 0.000 0.298 218 H C 2.117 177.430 175.328 -0.025 0.000 1.098 218 H CA 1.994 58.014 56.048 -0.047 0.000 1.315 218 H CB -0.873 28.846 29.762 -0.073 0.000 1.382 218 H HN 0.427 nan 8.280 nan 0.000 0.523 219 T N -3.143 111.465 114.554 0.089 0.000 3.129 219 T HA 0.270 4.617 4.350 -0.005 0.000 0.251 219 T C 1.663 176.387 174.700 0.040 0.000 1.117 219 T CA 0.641 62.775 62.100 0.056 0.000 1.034 219 T CB -0.085 68.811 68.868 0.047 0.000 0.968 219 T HN 0.550 nan 8.240 nan 0.000 0.526 220 G N 0.303 109.124 108.800 0.034 0.000 2.143 220 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.249 220 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.249 220 G C 0.867 175.779 174.900 0.020 0.000 0.981 220 G CA -0.069 45.047 45.100 0.026 0.000 0.665 220 G HN 0.944 nan 8.290 nan 0.000 0.528 221 G N 0.112 108.924 108.800 0.020 0.000 2.985 221 G HA2 0.397 4.353 3.960 -0.005 0.000 0.209 221 G HA3 0.397 4.353 3.960 -0.005 0.000 0.209 221 G C 1.547 176.456 174.900 0.014 0.000 1.165 221 G CA 1.368 46.482 45.100 0.023 0.000 0.776 221 G HN 1.168 nan 8.290 nan 0.000 0.541 222 G N 1.869 110.672 108.800 0.005 0.000 2.433 222 G HA2 -0.125 3.832 3.960 -0.005 0.000 0.216 222 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.216 222 G C 0.040 174.945 174.900 0.008 0.000 1.186 222 G CA 1.029 46.130 45.100 0.001 0.000 0.779 222 G HN 0.354 nan 8.290 nan 0.000 0.543 223 P HA -0.059 nan 4.420 nan 0.000 0.215 223 P C 2.221 179.528 177.300 0.013 0.000 1.153 223 P CA 2.000 65.106 63.100 0.010 0.000 0.853 223 P CB -0.157 31.546 31.700 0.006 0.000 0.788 224 A N -0.631 122.193 122.820 0.007 0.000 1.902 224 A HA -0.193 4.124 4.320 -0.005 0.000 0.217 224 A C 2.132 179.720 177.584 0.007 0.000 1.181 224 A CA 1.584 53.621 52.037 -0.001 0.000 0.623 224 A CB -1.665 17.326 19.000 -0.015 0.000 0.818 224 A HN 0.164 nan 8.150 nan 0.000 0.443 225 L N -0.260 120.972 121.223 0.015 0.000 2.056 225 L HA -0.007 4.330 4.340 -0.005 0.000 0.207 225 L C 2.642 179.532 176.870 0.033 0.000 1.078 225 L CA 2.126 56.980 54.840 0.023 0.000 0.749 225 L CB -0.947 41.126 42.059 0.023 0.000 0.901 225 L HN 0.342 nan 8.230 nan 0.000 0.433 226 A N -0.594 122.246 122.820 0.034 0.000 1.908 226 A HA -0.180 4.136 4.320 -0.005 0.000 0.218 226 A C 1.656 179.278 177.584 0.064 0.000 1.181 226 A CA 1.303 53.371 52.037 0.051 0.000 0.627 226 A CB -0.519 18.515 19.000 0.056 0.000 0.818 226 A HN 0.425 nan 8.150 nan 0.000 0.445 230 E N 0.784 121.028 120.200 0.074 0.000 2.110 230 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 230 E C 1.828 178.463 176.600 0.058 0.000 0.988 230 E CA 1.602 58.040 56.400 0.064 0.000 0.804 230 E CB 0.031 29.779 29.700 0.080 0.000 0.745 230 E HN 0.628 nan 8.360 nan 0.000 0.458 231 L N -0.667 120.611 121.223 0.092 0.000 2.552 231 L HA 0.096 4.433 4.340 -0.005 0.000 0.227 231 L C 1.430 178.274 176.870 -0.044 0.000 1.146 231 L CA 0.545 55.432 54.840 0.080 0.000 0.858 231 L CB 0.108 42.302 42.059 0.224 0.000 0.969 231 L HN 0.426 nan 8.230 nan 0.000 0.451 232 G N -1.478 107.306 108.800 -0.028 0.000 2.141 232 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.231 232 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.231 232 G C 0.382 175.164 174.900 -0.196 0.000 0.984 232 G CA -0.014 45.024 45.100 -0.102 0.000 0.660 232 G HN 0.288 nan 8.290 nan 0.000 0.525 233 Y N -0.057 120.233 120.300 -0.017 0.000 2.516 233 Y HA 0.312 4.859 4.550 -0.005 0.000 0.291 233 Y C 1.454 177.314 175.900 -0.068 0.000 1.131 233 Y CA 0.572 58.652 58.100 -0.033 0.000 1.281 233 Y CB 0.437 38.894 38.460 -0.006 0.000 1.013 233 Y HN 0.257 nan 8.280 nan 0.000 0.554 234 I N 0.441 121.042 120.570 0.052 0.000 2.389 234 I HA 0.209 4.375 4.170 -0.005 0.000 0.288 234 I C 0.129 176.200 176.117 -0.077 0.000 0.999 234 I CA -0.796 60.508 61.300 0.005 0.000 1.129 234 I CB 1.736 39.764 38.000 0.045 0.000 1.288 234 I HN -0.002 nan 8.210 nan 0.000 0.444 235 Q N 3.856 123.575 119.800 -0.135 0.000 2.352 235 Q HA 0.559 4.895 4.340 -0.005 0.000 0.212 235 Q C 0.057 176.015 176.000 -0.070 0.000 0.888 235 Q CA 0.206 55.896 55.803 -0.188 0.000 0.934 235 Q CB 1.050 29.557 28.738 -0.385 0.000 1.093 235 Q HN 0.762 nan 8.270 nan 0.000 0.523 236 A N -0.131 122.675 122.820 -0.024 0.000 2.599 236 A HA 0.656 4.973 4.320 -0.005 0.000 0.294 236 A C -1.627 175.987 177.584 0.050 0.000 1.055 236 A CA -0.642 51.409 52.037 0.023 0.000 0.683 236 A CB 0.992 20.003 19.000 0.017 0.000 1.278 236 A HN 0.119 nan 8.150 nan 0.000 0.412 237 I N 1.781 122.408 120.570 0.095 0.000 2.436 237 I HA 0.395 4.562 4.170 -0.005 0.000 0.289 237 I C -0.915 175.270 176.117 0.114 0.000 1.010 237 I CA -0.464 60.891 61.300 0.091 0.000 1.098 237 I CB 1.748 39.797 38.000 0.081 0.000 1.266 237 I HN 0.488 nan 8.210 nan 0.000 0.434 238 L N 6.275 127.549 121.223 0.085 0.000 2.287 238 L HA 0.842 5.179 4.340 -0.005 0.000 0.287 238 L C 0.150 177.067 176.870 0.079 0.000 1.022 238 L CA -0.101 54.802 54.840 0.106 0.000 0.814 238 L CB 1.411 43.534 42.059 0.105 0.000 1.217 238 L HN 0.818 nan 8.230 nan 0.000 0.420 239 A N 2.639 125.503 122.820 0.074 0.000 3.865 239 A HA 0.978 5.295 4.320 -0.005 0.000 0.284 239 A C -0.544 177.014 177.584 -0.043 0.000 1.105 239 A CA 0.109 52.096 52.037 -0.084 0.000 0.605 239 A CB 1.133 20.080 19.000 -0.088 0.000 1.594 239 A HN 0.682 nan 8.150 nan 0.000 0.741 240 G N -1.333 107.399 108.800 -0.113 0.000 2.782 240 G HA2 0.425 4.382 3.960 -0.005 0.000 0.304 240 G HA3 0.425 4.382 3.960 -0.005 0.000 0.304 240 G C 0.126 175.022 174.900 -0.007 0.000 1.315 240 G CA 0.443 45.553 45.100 0.016 0.000 0.791 240 G HN 0.743 nan 8.290 nan 0.000 0.519 241 N N -0.651 118.065 118.700 0.026 0.000 2.166 241 N HA -0.053 4.684 4.740 -0.005 0.000 0.186 241 N C 2.332 177.818 175.510 -0.039 0.000 1.019 241 N CA 2.378 55.430 53.050 0.003 0.000 0.856 241 N CB -0.058 38.446 38.487 0.028 0.000 0.993 241 N HN 0.529 nan 8.380 nan 0.000 0.426 242 A N 0.499 123.308 122.820 -0.018 0.000 1.898 242 A HA -0.049 4.267 4.320 -0.005 0.000 0.216 242 A C 2.256 179.819 177.584 -0.035 0.000 1.181 242 A CA 1.092 53.123 52.037 -0.011 0.000 0.620 242 A CB -0.922 18.151 19.000 0.122 0.000 0.819 242 A HN 0.437 nan 8.150 nan 0.000 0.442 243 L N -0.484 120.706 121.223 -0.055 0.000 2.012 243 L HA -0.173 4.164 4.340 -0.005 0.000 0.210 243 L C 2.753 179.572 176.870 -0.086 0.000 1.073 243 L CA 1.883 56.678 54.840 -0.074 0.000 0.748 243 L CB -0.355 41.641 42.059 -0.104 0.000 0.891 243 L HN 0.369 nan 8.230 nan 0.000 0.431 244 A N -1.107 121.648 122.820 -0.108 0.000 1.877 244 A HA -0.199 4.118 4.320 -0.005 0.000 0.216 244 A C 2.253 179.771 177.584 -0.111 0.000 1.186 244 A CA 2.267 54.229 52.037 -0.126 0.000 0.620 244 A CB -1.193 17.725 19.000 -0.136 0.000 0.822 244 A HN 0.511 nan 8.150 nan 0.000 0.443 245 T N -0.594 113.870 114.554 -0.150 0.000 2.684 245 T HA -0.148 4.199 4.350 -0.005 0.000 0.267 245 T C 1.802 176.379 174.700 -0.205 0.000 1.036 245 T CA 1.711 63.689 62.100 -0.203 0.000 1.148 245 T CB -0.444 68.245 68.868 -0.298 0.000 0.863 245 T HN 0.614 nan 8.240 nan 0.000 0.436 246 H N 0.217 119.312 119.070 0.042 0.000 2.482 246 H HA 0.080 4.633 4.556 -0.005 0.000 0.286 246 H C 2.227 177.563 175.328 0.013 0.000 1.017 246 H CA 1.100 57.176 56.048 0.047 0.000 1.322 246 H CB -0.411 29.350 29.762 -0.001 0.000 1.426 246 H HN 0.424 nan 8.280 nan 0.000 0.546 247 D N 0.978 121.405 120.400 0.046 0.000 2.097 247 D HA -0.115 4.521 4.640 -0.005 0.000 0.195 247 D C 2.189 178.491 176.300 0.002 0.000 0.989 247 D CA 0.919 54.924 54.000 0.008 0.000 0.827 247 D CB -0.162 40.617 40.800 -0.034 0.000 0.966 247 D HN 0.247 nan 8.370 nan 0.000 0.456 248 I N 0.322 120.885 120.570 -0.013 0.000 2.252 248 I HA -0.160 4.006 4.170 -0.005 0.000 0.245 248 I C 2.511 178.617 176.117 -0.019 0.000 1.102 248 I CA 0.986 62.269 61.300 -0.028 0.000 1.385 248 I CB -0.388 37.592 38.000 -0.034 0.000 1.064 248 I HN 0.168 nan 8.210 nan 0.000 0.414 249 E N 0.903 121.153 120.200 0.083 0.000 2.097 249 E HA -0.241 4.105 4.350 -0.005 0.000 0.196 249 E C 2.244 178.928 176.600 0.140 0.000 1.000 249 E CA 1.836 58.362 56.400 0.210 0.000 0.804 249 E CB 0.086 30.017 29.700 0.384 0.000 0.740 249 E HN 0.407 nan 8.360 nan 0.000 0.454 250 S N 0.396 116.159 115.700 0.105 0.000 2.359 250 S HA -0.188 4.279 4.470 -0.005 0.000 0.224 250 S C 2.044 176.636 174.600 -0.014 0.000 1.035 250 S CA 1.098 59.337 58.200 0.064 0.000 1.018 250 S CB -0.318 62.910 63.200 0.047 0.000 0.876 250 S HN 0.494 nan 8.310 nan 0.000 0.448 251 A N 1.059 123.841 122.820 -0.063 0.000 1.883 251 A HA -0.028 4.288 4.320 -0.005 0.000 0.217 251 A C 2.133 179.600 177.584 -0.194 0.000 1.186 251 A CA 1.326 53.290 52.037 -0.121 0.000 0.624 251 A CB -0.581 18.346 19.000 -0.123 0.000 0.822 251 A HN 0.458 nan 8.150 nan 0.000 0.444 252 L N -3.281 117.740 121.223 -0.336 0.000 2.253 252 L HA 0.050 4.387 4.340 -0.005 0.000 0.205 252 L C 1.552 178.011 176.870 -0.684 0.000 1.078 252 L CA 0.788 55.240 54.840 -0.647 0.000 0.805 252 L CB 0.066 41.448 42.059 -1.128 0.000 0.963 252 L HN 0.530 nan 8.230 nan 0.000 0.459 253 Y N -1.318 118.952 120.300 -0.051 0.000 2.527 253 Y HA 0.391 4.938 4.550 -0.004 0.000 0.247 253 Y C 1.596 177.489 175.900 -0.011 0.000 1.138 253 Y CA -0.053 57.987 58.100 -0.100 0.000 1.228 253 Y CB 0.309 38.605 38.460 -0.273 0.000 1.252 253 Y HN 0.124 nan 8.280 nan 0.000 0.531 254 G N 1.203 110.063 108.800 0.101 0.000 2.168 254 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.263 254 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.263 254 G C 0.318 175.299 174.900 0.135 0.000 0.977 254 G CA 0.771 45.928 45.100 0.095 0.000 0.659 254 G HN 0.529 nan 8.290 nan 0.000 0.533 255 T N -2.865 111.816 114.554 0.212 0.000 2.916 255 T HA 0.751 5.098 4.350 -0.005 0.000 0.292 255 T C -0.444 174.382 174.700 0.210 0.000 1.064 255 T CA 0.148 62.374 62.100 0.210 0.000 1.011 255 T CB 2.393 71.435 68.868 0.290 0.000 1.152 255 T HN 0.965 nan 8.240 nan 0.000 0.510 256 S N 1.166 116.957 115.700 0.153 0.000 2.605 256 S HA 0.497 4.964 4.470 -0.005 0.000 0.308 256 S C 0.343 174.956 174.600 0.022 0.000 1.113 256 S CA -0.870 57.419 58.200 0.148 0.000 1.049 256 S CB -0.510 62.784 63.200 0.156 0.000 1.001 256 S HN 0.925 nan 8.310 nan 0.000 0.480 257 L N 4.048 125.250 121.223 -0.035 0.000 3.781 257 L HA -0.301 4.035 4.340 -0.005 0.000 0.426 257 L C 1.263 178.088 176.870 -0.075 0.000 1.197 257 L CA 0.660 55.418 54.840 -0.137 0.000 0.907 257 L CB -1.782 40.071 42.059 -0.344 0.000 1.812 257 L HN 1.175 nan 8.230 nan 0.000 0.956 258 G N -1.945 106.842 108.800 -0.020 0.000 2.179 258 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.260 258 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.260 258 G C 0.123 174.974 174.900 -0.083 0.000 0.977 258 G CA 0.063 45.074 45.100 -0.149 0.000 0.641 258 G HN 0.334 nan 8.290 nan 0.000 0.533 259 V N 1.811 121.709 119.914 -0.026 0.000 2.407 259 V HA 0.385 4.502 4.120 -0.005 0.000 0.278 259 V C 0.727 176.841 176.094 0.033 0.000 1.037 259 V CA -1.113 61.181 62.300 -0.011 0.000 0.900 259 V CB 1.643 33.450 31.823 -0.027 0.000 0.983 259 V HN 0.426 nan 8.190 nan 0.000 0.459 260 N N 4.456 123.175 118.700 0.033 0.000 2.468 260 N HA 0.039 4.776 4.740 -0.005 0.000 0.265 260 N C 0.906 176.441 175.510 0.042 0.000 1.199 260 N CA -0.362 52.720 53.050 0.052 0.000 0.928 260 N CB 1.065 39.577 38.487 0.043 0.000 1.059 260 N HN 0.498 nan 8.380 nan 0.000 0.467 261 I N 4.329 124.930 120.570 0.050 0.000 2.252 261 I HA -0.209 3.958 4.170 -0.005 0.000 0.245 261 I C 1.883 178.016 176.117 0.027 0.000 1.102 261 I CA 1.340 62.663 61.300 0.040 0.000 1.385 261 I CB -0.608 37.416 38.000 0.040 0.000 1.064 261 I HN 0.581 nan 8.210 nan 0.000 0.414 262 K N 0.184 120.598 120.400 0.025 0.000 2.217 262 K HA -0.068 4.249 4.320 -0.005 0.000 0.202 262 K C 1.766 178.375 176.600 0.014 0.000 1.051 262 K CA 1.667 57.964 56.287 0.017 0.000 0.952 262 K CB -0.069 32.440 32.500 0.014 0.000 0.736 262 K HN 0.474 nan 8.250 nan 0.000 0.453 263 T N -3.555 111.008 114.554 0.016 0.000 2.985 263 T HA 0.378 4.725 4.350 -0.005 0.000 0.254 263 T C 1.059 175.764 174.700 0.008 0.000 1.021 263 T CA 0.273 62.380 62.100 0.011 0.000 0.957 263 T CB 0.616 69.490 68.868 0.011 0.000 1.047 263 T HN 0.107 nan 8.240 nan 0.000 0.511 264 A N 0.711 123.538 122.820 0.011 0.000 2.861 264 A HA -0.194 4.122 4.320 -0.005 0.000 0.261 264 A C 0.266 177.849 177.584 -0.002 0.000 1.351 264 A CA 1.414 53.454 52.037 0.005 0.000 0.904 264 A CB -2.536 16.466 19.000 0.003 0.000 1.076 264 A HN 0.687 nan 8.150 nan 0.000 0.729 265 K N 0.512 120.912 120.400 0.000 0.000 2.138 265 K HA 0.553 4.869 4.320 -0.005 0.000 0.263 265 K C -2.582 174.011 176.600 -0.011 0.000 0.965 265 K CA -1.999 54.284 56.287 -0.006 0.000 0.868 265 K CB 1.468 33.966 32.500 -0.003 0.000 1.083 265 K HN 0.254 nan 8.250 nan 0.000 0.443 266 P HA 0.052 nan 4.420 nan 0.000 0.275 266 P C -0.637 176.643 177.300 -0.034 0.000 1.228 266 P CA -0.366 62.712 63.100 -0.036 0.000 0.786 266 P CB 0.803 32.478 31.700 -0.042 0.000 0.927 267 V N 2.915 122.795 119.914 -0.058 0.000 2.427 267 V HA 0.172 4.288 4.120 -0.005 0.000 0.286 267 V C 0.771 176.812 176.094 -0.088 0.000 1.034 267 V CA -0.331 61.938 62.300 -0.052 0.000 0.893 267 V CB 1.038 32.847 31.823 -0.024 0.000 0.982 267 V HN 0.546 nan 8.190 nan 0.000 0.452 268 T N 3.922 118.447 114.554 -0.048 0.000 2.871 268 T HA 0.333 4.680 4.350 -0.005 0.000 0.296 268 T C 1.282 175.944 174.700 -0.064 0.000 0.998 268 T CA 1.119 63.195 62.100 -0.040 0.000 1.162 268 T CB 0.392 69.249 68.868 -0.018 0.000 0.947 268 T HN 1.474 nan 8.240 nan 0.000 0.536 269 G N 2.780 111.555 108.800 -0.041 0.000 2.168 269 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.263 269 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.263 269 G C 1.226 175.947 174.900 -0.299 0.000 0.977 269 G CA 0.405 45.463 45.100 -0.069 0.000 0.659 269 G HN 1.128 nan 8.290 nan 0.000 0.533 270 G N 0.354 108.924 108.800 -0.382 0.000 2.498 270 G HA2 -0.023 3.933 3.960 -0.005 0.000 0.219 270 G HA3 -0.023 3.933 3.960 -0.005 0.000 0.219 270 G C 1.170 175.776 174.900 -0.490 0.000 1.119 270 G CA 1.647 46.252 45.100 -0.826 0.000 0.766 270 G HN 1.238 nan 8.290 nan 0.000 0.552 271 H N 0.932 119.889 119.070 -0.188 0.000 2.489 271 H HA -0.058 4.495 4.556 -0.005 0.000 0.295 271 H C 2.124 177.520 175.328 0.113 0.000 1.082 271 H CA 1.521 57.557 56.048 -0.020 0.000 1.295 271 H CB -0.115 29.646 29.762 -0.001 0.000 1.380 271 H HN 0.526 nan 8.280 nan 0.000 0.548 272 K N 0.262 120.319 120.400 -0.572 0.000 2.361 272 K HA -0.051 4.266 4.320 -0.005 0.000 0.196 272 K C 1.249 177.848 176.600 -0.002 0.000 1.039 272 K CA 0.638 56.756 56.287 -0.283 0.000 1.001 272 K CB -0.308 31.941 32.500 -0.418 0.000 0.795 272 K HN 0.517 nan 8.250 nan 0.000 0.495 273 H N 1.311 120.272 119.070 -0.181 0.000 2.352 273 H HA -0.164 4.389 4.556 -0.004 0.000 0.299 273 H C 2.293 177.694 175.328 0.121 0.000 1.097 273 H CA 1.571 57.491 56.048 -0.213 0.000 1.311 273 H CB -0.154 29.532 29.762 -0.128 0.000 1.377 273 H HN 0.528 nan 8.280 nan 0.000 0.504 274 H N 0.444 119.672 119.070 0.264 0.000 2.423 274 H HA -0.082 4.470 4.556 -0.006 0.000 0.297 274 H C 2.070 177.512 175.328 0.191 0.000 1.075 274 H CA 0.946 57.149 56.048 0.258 0.000 1.342 274 H CB -0.303 29.655 29.762 0.327 0.000 1.395 274 H HN 0.265 nan 8.280 nan 0.000 0.530 275 I N 0.827 121.166 120.570 -0.385 0.000 2.353 275 I HA -0.210 3.957 4.170 -0.005 0.000 0.248 275 I C 2.176 178.291 176.117 -0.004 0.000 1.119 275 I CA 0.632 61.791 61.300 -0.236 0.000 1.417 275 I CB -1.462 36.400 38.000 -0.230 0.000 1.078 275 I HN 0.085 nan 8.210 nan 0.000 0.421 276 Y N 1.523 121.774 120.300 -0.083 0.000 2.207 276 Y HA -0.189 4.358 4.550 -0.005 0.000 0.287 276 Y C 2.716 178.710 175.900 0.158 0.000 1.156 276 Y CA 1.445 59.539 58.100 -0.009 0.000 1.182 276 Y CB -0.930 37.419 38.460 -0.185 0.000 0.979 276 Y HN 0.137 nan 8.280 nan 0.000 0.521 277 A N 0.089 123.153 122.820 0.406 0.000 1.877 277 A HA -0.171 4.146 4.320 -0.005 0.000 0.216 277 A C 2.294 179.945 177.584 0.113 0.000 1.186 277 A CA 1.801 54.014 52.037 0.294 0.000 0.620 277 A CB -1.081 18.081 19.000 0.270 0.000 0.822 277 A HN 0.450 nan 8.150 nan 0.000 0.443 278 I N -0.199 120.407 120.570 0.061 0.000 2.163 278 I HA -0.305 3.862 4.170 -0.005 0.000 0.243 278 I C 2.457 178.571 176.117 -0.005 0.000 1.085 278 I CA 1.838 63.142 61.300 0.008 0.000 1.347 278 I CB -0.473 37.514 38.000 -0.022 0.000 1.044 278 I HN 0.447 nan 8.210 nan 0.000 0.408 279 N N 1.034 119.719 118.700 -0.026 0.000 2.104 279 N HA -0.191 4.546 4.740 -0.005 0.000 0.190 279 N C 1.792 177.287 175.510 -0.024 0.000 1.024 279 N CA 1.772 54.785 53.050 -0.060 0.000 0.853 279 N CB -0.133 38.259 38.487 -0.159 0.000 1.008 279 N HN 0.353 nan 8.380 nan 0.000 0.424 280 A N 0.426 123.257 122.820 0.019 0.000 1.902 280 A HA -0.092 4.224 4.320 -0.005 0.000 0.217 280 A C 2.033 179.623 177.584 0.011 0.000 1.181 280 A CA 1.183 53.237 52.037 0.028 0.000 0.623 280 A CB -0.577 18.459 19.000 0.061 0.000 0.818 280 A HN 0.331 nan 8.150 nan 0.000 0.443 281 I N 0.441 121.017 120.570 0.011 0.000 2.286 281 I HA -0.152 4.015 4.170 -0.005 0.000 0.245 281 I C 1.847 177.968 176.117 0.006 0.000 1.104 281 I CA 1.107 62.412 61.300 0.008 0.000 1.397 281 I CB -1.805 36.200 38.000 0.008 0.000 1.072 281 I HN 0.265 nan 8.210 nan 0.000 0.417 282 N N 1.190 119.889 118.700 -0.001 0.000 2.104 282 N HA -0.216 4.521 4.740 -0.005 0.000 0.190 282 N C 1.632 177.139 175.510 -0.006 0.000 1.024 282 N CA 1.492 54.539 53.050 -0.005 0.000 0.853 282 N CB -0.393 38.084 38.487 -0.016 0.000 1.008 282 N HN 0.350 nan 8.380 nan 0.000 0.424 283 D N 0.219 120.614 120.400 -0.009 0.000 2.117 283 D HA 0.036 4.672 4.640 -0.005 0.000 0.198 283 D C 1.679 177.979 176.300 -0.000 0.000 0.982 283 D CA 1.107 55.103 54.000 -0.007 0.000 0.828 283 D CB -0.182 40.611 40.800 -0.010 0.000 0.967 283 D HN 0.218 nan 8.370 nan 0.000 0.464 284 A N -0.880 121.943 122.820 0.004 0.000 1.972 284 A HA 0.240 4.557 4.320 -0.005 0.000 0.219 284 A C 2.026 179.617 177.584 0.011 0.000 1.169 284 A CA 2.283 54.325 52.037 0.009 0.000 0.635 284 A CB -0.400 18.607 19.000 0.012 0.000 0.810 284 A HN 0.486 nan 8.150 nan 0.000 0.446 285 G N -1.372 107.434 108.800 0.011 0.000 2.436 285 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.204 285 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.204 285 G C -0.027 174.885 174.900 0.020 0.000 1.026 285 G CA 0.648 45.756 45.100 0.012 0.000 0.658 285 G HN 1.556 nan 8.290 nan 0.000 0.499 286 N N -1.258 117.458 118.700 0.027 0.000 3.465 286 N HA 0.408 5.145 4.740 -0.005 0.000 0.244 286 N C 0.607 176.147 175.510 0.051 0.000 1.454 286 N CA -0.245 52.830 53.050 0.043 0.000 0.865 286 N CB -0.029 38.487 38.487 0.050 0.000 1.439 286 N HN 0.095 nan 8.380 nan 0.000 0.480 287 I N -0.130 120.486 120.570 0.076 0.000 2.179 287 I HA -0.207 3.960 4.170 -0.005 0.000 0.242 287 I C 2.415 178.582 176.117 0.083 0.000 1.088 287 I CA 1.285 62.631 61.300 0.076 0.000 1.357 287 I CB -0.273 37.781 38.000 0.089 0.000 1.051 287 I HN 0.668 nan 8.210 nan 0.000 0.409 288 K N 1.082 121.541 120.400 0.098 0.000 2.044 288 K HA -0.249 4.068 4.320 -0.005 0.000 0.210 288 K C 1.939 178.567 176.600 0.045 0.000 1.049 288 K CA 2.030 58.358 56.287 0.069 0.000 0.927 288 K CB -0.065 32.465 32.500 0.050 0.000 0.713 288 K HN 0.242 nan 8.250 nan 0.000 0.443 289 N N 0.513 119.236 118.700 0.039 0.000 2.120 289 N HA -0.141 4.595 4.740 -0.005 0.000 0.188 289 N C 1.600 177.130 175.510 0.032 0.000 1.024 289 N CA 1.411 54.478 53.050 0.029 0.000 0.852 289 N CB -0.475 38.026 38.487 0.023 0.000 1.003 289 N HN 0.320 nan 8.380 nan 0.000 0.424 290 A N 0.483 123.325 122.820 0.036 0.000 1.902 290 A HA -0.084 4.232 4.320 -0.005 0.000 0.217 290 A C 2.468 180.084 177.584 0.054 0.000 1.181 290 A CA 1.396 53.453 52.037 0.034 0.000 0.623 290 A CB -0.749 18.267 19.000 0.027 0.000 0.818 290 A HN 0.110 nan 8.150 nan 0.000 0.443 291 V N -0.135 119.823 119.914 0.072 0.000 2.283 291 V HA -0.233 3.884 4.120 -0.005 0.000 0.243 291 V C 2.381 178.524 176.094 0.081 0.000 1.039 291 V CA 2.189 64.555 62.300 0.110 0.000 1.016 291 V CB -0.857 31.017 31.823 0.084 0.000 0.650 291 V HN 0.626 nan 8.190 nan 0.000 0.449 292 E N 0.732 120.959 120.200 0.046 0.000 2.153 292 E HA -0.178 4.168 4.350 -0.005 0.000 0.194 292 E C 2.193 178.814 176.600 0.035 0.000 0.988 292 E CA 1.570 57.990 56.400 0.033 0.000 0.811 292 E CB -0.186 29.526 29.700 0.020 0.000 0.746 292 E HN 0.725 nan 8.360 nan 0.000 0.466 293 S N -0.859 114.861 115.700 0.034 0.000 2.603 293 S HA 0.115 4.582 4.470 -0.005 0.000 0.220 293 S C 1.584 176.201 174.600 0.028 0.000 0.967 293 S CA 0.391 58.607 58.200 0.026 0.000 0.920 293 S CB 0.386 63.598 63.200 0.020 0.000 0.773 293 S HN 0.359 nan 8.310 nan 0.000 0.529 294 G N 0.489 109.316 108.800 0.044 0.000 2.153 294 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.252 294 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.252 294 G C 0.675 175.581 174.900 0.010 0.000 0.994 294 G CA 0.322 45.445 45.100 0.038 0.000 0.698 294 G HN 0.563 nan 8.290 nan 0.000 0.521 295 V N -0.594 119.326 119.914 0.010 0.000 2.307 295 V HA 0.077 4.194 4.120 -0.005 0.000 0.245 295 V C 1.465 177.538 176.094 -0.036 0.000 1.045 295 V CA 1.983 64.275 62.300 -0.014 0.000 1.024 295 V CB -0.162 31.656 31.823 -0.007 0.000 0.651 295 V HN 0.491 nan 8.190 nan 0.000 0.449 296 L N 0.368 121.590 121.223 -0.002 0.000 2.280 296 L HA 0.373 4.710 4.340 -0.005 0.000 0.287 296 L C 0.513 177.376 176.870 -0.012 0.000 1.023 296 L CA 0.410 55.242 54.840 -0.013 0.000 0.819 296 L CB 1.003 43.087 42.059 0.041 0.000 1.212 296 L HN -0.033 nan 8.230 nan 0.000 0.420 297 K N 4.048 124.320 120.400 -0.213 0.000 2.402 297 K HA 0.223 4.539 4.320 -0.005 0.000 0.204 297 K C -0.580 175.380 176.600 -1.067 0.000 1.056 297 K CA 0.042 56.032 56.287 -0.496 0.000 1.069 297 K CB 1.014 33.355 32.500 -0.266 0.000 0.888 297 K HN 0.785 nan 8.250 nan 0.000 0.546 298 E N -0.691 119.050 120.200 -0.765 0.000 2.423 298 E HA 0.583 4.930 4.350 -0.005 0.000 0.280 298 E C -0.271 176.222 176.600 -0.178 0.000 1.030 298 E CA -1.070 54.974 56.400 -0.594 0.000 0.812 298 E CB 1.870 31.386 29.700 -0.307 0.000 1.313 298 E HN 0.001 nan 8.360 nan 0.000 0.456 299 G N 0.433 109.228 108.800 -0.008 0.000 2.422 299 G HA2 -0.032 3.925 3.960 -0.005 0.000 0.607 299 G HA3 -0.032 3.925 3.960 -0.005 0.000 0.607 299 G C -0.339 174.622 174.900 0.101 0.000 1.270 299 G CA -0.513 44.611 45.100 0.041 0.000 0.992 299 G HN 0.606 nan 8.290 nan 0.000 0.499 303 Q N 0.463 120.280 119.800 0.028 0.000 2.170 303 Q HA -0.160 4.177 4.340 -0.005 0.000 0.203 303 Q C 2.094 178.051 176.000 -0.072 0.000 0.976 303 Q CA 1.838 57.604 55.803 -0.061 0.000 0.858 303 Q CB -0.702 28.079 28.738 0.071 0.000 0.907 303 Q HN 0.640 nan 8.270 nan 0.000 0.433 304 C N 0.438 119.731 119.300 -0.012 0.000 2.432 304 C HA -0.116 4.341 4.460 -0.005 0.000 0.277 304 C C 2.705 177.723 174.990 0.046 0.000 1.249 304 C CA 0.196 59.249 59.018 0.059 0.000 1.725 304 C CB -0.946 26.890 27.740 0.159 0.000 2.028 304 C HN 0.420 nan 8.230 nan 0.000 0.477 305 I N 1.115 121.696 120.570 0.018 0.000 2.163 305 I HA -0.146 4.021 4.170 -0.005 0.000 0.243 305 I C 2.422 178.476 176.117 -0.106 0.000 1.085 305 I CA 1.663 62.956 61.300 -0.012 0.000 1.347 305 I CB -1.333 36.659 38.000 -0.015 0.000 1.044 305 I HN 0.336 nan 8.210 nan 0.000 0.408 306 K N 0.778 121.032 120.400 -0.244 0.000 2.147 306 K HA -0.075 4.242 4.320 -0.005 0.000 0.205 306 K C 1.343 177.869 176.600 -0.124 0.000 1.049 306 K CA 0.886 57.023 56.287 -0.250 0.000 0.936 306 K CB -0.392 31.842 32.500 -0.444 0.000 0.722 306 K HN 0.441 nan 8.250 nan 0.000 0.446 307 N N 1.319 119.966 118.700 -0.088 0.000 2.235 307 N HA 0.006 4.743 4.740 -0.005 0.000 0.209 307 N C -0.642 174.860 175.510 -0.012 0.000 1.122 307 N CA -0.034 52.993 53.050 -0.037 0.000 0.845 307 N CB 0.291 38.766 38.487 -0.021 0.000 1.004 307 N HN 0.123 nan 8.380 nan 0.000 0.499 308 N N 1.130 119.821 118.700 -0.015 0.000 2.727 308 N HA -0.160 4.577 4.740 -0.005 0.000 0.249 308 N C -0.798 174.717 175.510 0.009 0.000 1.048 308 N CA 0.695 53.743 53.050 -0.004 0.000 0.714 308 N CB -1.058 37.427 38.487 -0.003 0.000 0.959 308 N HN 0.288 nan 8.380 nan 0.000 0.544 309 I N 1.364 121.950 120.570 0.027 0.000 2.325 309 I HA 0.267 4.434 4.170 -0.005 0.000 0.291 309 I C -1.467 174.679 176.117 0.050 0.000 1.019 309 I CA -2.093 59.230 61.300 0.039 0.000 1.302 309 I CB 0.395 38.428 38.000 0.055 0.000 1.401 309 I HN -0.090 nan 8.210 nan 0.000 0.485 310 P HA 0.279 nan 4.420 nan 0.000 0.274 310 P C -1.382 175.922 177.300 0.005 0.000 1.237 310 P CA 0.121 63.166 63.100 -0.091 0.000 0.793 310 P CB 0.651 32.302 31.700 -0.083 0.000 0.977 311 Y N -1.676 118.625 120.300 0.002 0.000 2.588 311 Y HA 0.712 5.259 4.550 -0.005 0.000 0.343 311 Y C -1.340 174.568 175.900 0.013 0.000 1.065 311 Y CA -1.600 56.504 58.100 0.006 0.000 1.038 311 Y CB 0.897 39.359 38.460 0.004 0.000 1.297 311 Y HN 0.052 nan 8.280 nan 0.000 0.467 312 V N 3.624 123.671 119.914 0.222 0.000 2.483 312 V HA 0.406 4.523 4.120 -0.005 0.000 0.297 312 V C -0.657 175.560 176.094 0.204 0.000 1.027 312 V CA -0.834 61.559 62.300 0.154 0.000 0.855 312 V CB 1.552 33.426 31.823 0.085 0.000 0.995 312 V HN 0.725 nan 8.190 nan 0.000 0.424 313 L N 4.671 126.019 121.223 0.208 0.000 2.277 313 L HA 0.731 5.068 4.340 -0.005 0.000 0.284 313 L C 0.531 177.485 176.870 0.141 0.000 1.028 313 L CA -0.470 54.469 54.840 0.164 0.000 0.835 313 L CB 1.455 43.600 42.059 0.144 0.000 1.215 313 L HN 0.716 nan 8.230 nan 0.000 0.425 314 A N 2.664 125.593 122.820 0.182 0.000 2.320 314 A HA 0.633 4.950 4.320 -0.005 0.000 0.287 314 A C 0.667 178.335 177.584 0.139 0.000 1.181 314 A CA -0.167 51.955 52.037 0.142 0.000 0.831 314 A CB 0.640 19.709 19.000 0.114 0.000 1.102 314 A HN 0.742 nan 8.150 nan 0.000 0.513 315 G N 0.842 109.692 108.800 0.083 0.000 2.594 315 G HA2 0.454 4.411 3.960 -0.005 0.000 0.243 315 G HA3 0.454 4.411 3.960 -0.005 0.000 0.243 315 G C 0.170 175.113 174.900 0.071 0.000 1.229 315 G CA 0.568 45.712 45.100 0.073 0.000 0.843 315 G HN 1.295 nan 8.290 nan 0.000 0.578 316 S N -0.069 115.676 115.700 0.075 0.000 2.564 316 S HA 0.320 4.787 4.470 -0.005 0.000 0.274 316 S C 1.342 175.975 174.600 0.055 0.000 1.124 316 S CA -0.457 57.785 58.200 0.070 0.000 0.869 316 S CB 1.331 64.597 63.200 0.111 0.000 1.105 316 S HN 0.941 nan 8.310 nan 0.000 0.472 317 I N 1.301 121.897 120.570 0.044 0.000 2.700 317 I HA 0.001 4.168 4.170 -0.005 0.000 0.261 317 I C 1.908 178.053 176.117 0.047 0.000 1.219 317 I CA 1.185 62.508 61.300 0.038 0.000 1.463 317 I CB -0.476 37.542 38.000 0.029 0.000 1.092 317 I HN 0.709 nan 8.210 nan 0.000 0.452 318 R N 0.831 121.366 120.500 0.058 0.000 2.317 318 R HA 0.184 4.521 4.340 -0.005 0.000 0.208 318 R C -0.398 175.949 176.300 0.078 0.000 0.914 318 R CA -0.274 55.866 56.100 0.066 0.000 1.060 318 R CB -0.527 29.814 30.300 0.069 0.000 1.015 318 R HN 0.210 nan 8.270 nan 0.000 0.498 319 D N 2.304 122.748 120.400 0.073 0.000 2.424 319 D HA 0.045 4.681 4.640 -0.005 0.000 0.244 319 D C -0.497 175.851 176.300 0.080 0.000 1.134 319 D CA 0.374 54.420 54.000 0.077 0.000 0.881 319 D CB 0.743 41.580 40.800 0.063 0.000 1.191 319 D HN 0.153 nan 8.370 nan 0.000 0.445 320 D N 0.786 121.248 120.400 0.103 0.000 2.264 320 D HA 0.428 5.065 4.640 -0.005 0.000 0.249 320 D C 1.416 177.747 176.300 0.051 0.000 1.070 320 D CA -0.082 53.974 54.000 0.093 0.000 0.912 320 D CB 1.602 42.496 40.800 0.157 0.000 1.193 320 D HN 0.497 nan 8.370 nan 0.000 0.427 321 G N 2.684 111.500 108.800 0.026 0.000 2.866 321 G HA2 -0.196 3.760 3.960 -0.005 0.000 0.274 321 G HA3 -0.196 3.760 3.960 -0.005 0.000 0.274 321 G C -2.077 172.833 174.900 0.018 0.000 1.413 321 G CA -0.142 44.965 45.100 0.011 0.000 0.997 321 G HN 0.588 nan 8.290 nan 0.000 0.559 322 P HA 0.639 nan 4.420 nan 0.000 0.284 322 P C 0.506 177.815 177.300 0.015 0.000 1.292 322 P CA -0.472 62.642 63.100 0.023 0.000 0.800 322 P CB 0.389 32.108 31.700 0.032 0.000 1.188 323 I N -3.289 117.290 120.570 0.014 0.000 2.938 323 I HA 0.175 4.342 4.170 -0.005 0.000 0.285 323 I C -1.671 174.463 176.117 0.027 0.000 1.182 323 I CA -1.739 59.571 61.300 0.015 0.000 1.388 323 I CB -0.456 37.549 38.000 0.009 0.000 1.390 323 I HN 0.090 nan 8.210 nan 0.000 0.600 324 P HA -0.118 nan 4.420 nan 0.000 0.218 324 P C 0.562 177.891 177.300 0.048 0.000 1.148 324 P CA 1.408 64.528 63.100 0.032 0.000 0.822 324 P CB -0.016 31.701 31.700 0.028 0.000 0.784 325 D N -1.388 119.056 120.400 0.073 0.000 2.310 325 D HA -0.053 4.583 4.640 -0.005 0.000 0.212 325 D C 0.344 176.706 176.300 0.104 0.000 0.965 325 D CA 0.527 54.595 54.000 0.113 0.000 0.879 325 D CB -0.467 40.465 40.800 0.220 0.000 0.921 325 D HN 0.020 nan 8.370 nan 0.000 0.510 326 V N 1.655 121.616 119.914 0.079 0.000 2.572 326 V HA 0.027 4.144 4.120 -0.005 0.000 0.291 326 V C 0.609 176.737 176.094 0.057 0.000 1.039 326 V CA -0.225 62.119 62.300 0.074 0.000 1.055 326 V CB 1.002 32.861 31.823 0.059 0.000 0.969 326 V HN 0.050 nan 8.190 nan 0.000 0.482 327 I N 5.090 125.695 120.570 0.058 0.000 2.301 327 I HA 0.135 4.302 4.170 -0.005 0.000 0.292 327 I C 1.592 177.731 176.117 0.036 0.000 1.046 327 I CA -0.024 61.300 61.300 0.040 0.000 1.282 327 I CB 1.317 39.338 38.000 0.035 0.000 1.409 327 I HN 0.859 nan 8.210 nan 0.000 0.484 328 T N 0.053 114.624 114.554 0.028 0.000 2.985 328 T HA -0.067 4.280 4.350 -0.005 0.000 0.266 328 T C 0.578 175.288 174.700 0.017 0.000 1.076 328 T CA 0.160 62.275 62.100 0.025 0.000 1.135 328 T CB -0.233 68.648 68.868 0.022 0.000 0.890 328 T HN 0.527 nan 8.240 nan 0.000 0.480 329 D N 1.760 122.167 120.400 0.012 0.000 2.317 329 D HA 0.372 5.009 4.640 -0.005 0.000 0.252 329 D C 0.017 176.317 176.300 -0.000 0.000 1.174 329 D CA -0.172 53.831 54.000 0.004 0.000 0.866 329 D CB 1.036 41.837 40.800 0.002 0.000 1.127 329 D HN 0.156 nan 8.370 nan 0.000 0.467 333 A N 0.054 122.874 122.820 0.000 0.000 1.877 333 A HA -0.285 4.031 4.320 -0.005 0.000 0.216 333 A C 1.972 179.554 177.584 -0.002 0.000 1.186 333 A CA 2.589 54.630 52.037 0.006 0.000 0.620 333 A CB -0.513 18.492 19.000 0.009 0.000 0.822 333 A HN 0.635 nan 8.150 nan 0.000 0.443 334 Q N -0.499 119.292 119.800 -0.016 0.000 2.061 334 Q HA -0.260 4.077 4.340 -0.005 0.000 0.204 334 Q C 1.379 177.372 176.000 -0.011 0.000 0.984 334 Q CA 1.979 57.769 55.803 -0.021 0.000 0.846 334 Q CB -0.219 28.501 28.738 -0.029 0.000 0.902 334 Q HN 0.624 nan 8.270 nan 0.000 0.421 335 D N 0.686 121.081 120.400 -0.007 0.000 2.104 335 D HA -0.126 4.511 4.640 -0.005 0.000 0.194 335 D C 0.896 177.197 176.300 0.000 0.000 0.994 335 D CA 1.037 55.035 54.000 -0.003 0.000 0.830 335 D CB -0.203 40.595 40.800 -0.003 0.000 0.959 335 D HN 0.072 nan 8.370 nan 0.000 0.452 339 T N -1.415 113.147 114.554 0.013 0.000 2.904 339 T HA -0.026 4.321 4.350 -0.005 0.000 0.267 339 T C 1.539 176.252 174.700 0.021 0.000 1.059 339 T CA 1.806 63.917 62.100 0.018 0.000 1.137 339 T CB -0.264 68.612 68.868 0.012 0.000 0.879 339 T HN 0.201 nan 8.240 nan 0.000 0.467 340 T N 2.246 116.811 114.554 0.017 0.000 2.821 340 T HA 0.088 4.435 4.350 -0.005 0.000 0.267 340 T C 1.214 175.929 174.700 0.025 0.000 1.046 340 T CA 1.058 63.169 62.100 0.019 0.000 1.139 340 T CB -0.533 68.346 68.868 0.018 0.000 0.871 340 T HN 0.623 nan 8.240 nan 0.000 0.454 344 K N 1.114 121.574 120.400 0.100 0.000 2.126 344 K HA 0.357 4.674 4.320 -0.005 0.000 0.257 344 K C 0.875 177.540 176.600 0.108 0.000 1.007 344 K CA -0.394 55.941 56.287 0.079 0.000 0.928 344 K CB 1.559 34.087 32.500 0.046 0.000 1.013 344 K HN -0.002 nan 8.250 nan 0.000 0.473 351 S N 0.462 116.126 115.700 -0.060 0.000 3.292 351 S HA -0.198 4.269 4.470 -0.005 0.000 0.360 351 S C -0.034 174.554 174.600 -0.020 0.000 0.930 351 S CA 1.212 59.388 58.200 -0.041 0.000 1.317 351 S CB -1.140 62.038 63.200 -0.037 0.000 0.920 351 S HN 1.027 nan 8.310 nan 0.000 0.540 352 T N 1.783 116.335 114.554 -0.004 0.000 3.422 352 T HA 0.436 4.783 4.350 -0.005 0.000 0.327 352 T C 0.536 175.266 174.700 0.051 0.000 0.840 352 T CA -0.178 61.935 62.100 0.022 0.000 1.126 352 T CB 0.613 69.484 68.868 0.004 0.000 1.008 352 T HN 0.825 nan 8.240 nan 0.000 0.485 353 L N 5.315 126.561 121.223 0.037 0.000 2.013 353 L HA 0.117 4.453 4.340 -0.005 0.000 0.212 353 L C 1.996 178.891 176.870 0.042 0.000 1.073 353 L CA 2.229 57.086 54.840 0.029 0.000 0.753 353 L CB -0.543 41.526 42.059 0.016 0.000 0.890 353 L HN 0.780 nan 8.230 nan 0.000 0.432 354 L N -1.584 119.678 121.223 0.064 0.000 2.027 354 L HA -0.211 4.125 4.340 -0.005 0.000 0.206 354 L C 2.581 179.471 176.870 0.034 0.000 1.074 354 L CA 1.414 56.279 54.840 0.042 0.000 0.745 354 L CB -0.599 41.486 42.059 0.044 0.000 0.898 354 L HN 0.404 nan 8.230 nan 0.000 0.433 355 H N -1.084 117.987 119.070 0.002 0.000 2.387 355 H HA -0.110 4.442 4.556 -0.005 0.000 0.299 355 H C 2.392 177.718 175.328 -0.003 0.000 1.090 355 H CA 1.555 57.604 56.048 0.003 0.000 1.332 355 H CB 0.205 29.971 29.762 0.007 0.000 1.386 355 H HN 0.433 nan 8.280 nan 0.000 0.516 356 S N 0.058 115.822 115.700 0.107 0.000 2.371 356 S HA -0.085 4.382 4.470 -0.005 0.000 0.224 356 S C 2.520 177.131 174.600 0.017 0.000 1.029 356 S CA 0.707 58.936 58.200 0.048 0.000 0.978 356 S CB -0.206 63.009 63.200 0.025 0.000 0.833 356 S HN 0.096 nan 8.310 nan 0.000 0.466 357 V N 2.230 122.150 119.914 0.009 0.000 2.295 357 V HA -0.209 3.908 4.120 -0.005 0.000 0.246 357 V C 2.689 178.771 176.094 -0.020 0.000 1.049 357 V CA 1.740 64.035 62.300 -0.009 0.000 1.024 357 V CB -1.221 30.595 31.823 -0.011 0.000 0.648 357 V HN 0.532 nan 8.190 nan 0.000 0.447 358 A N -0.298 122.505 122.820 -0.029 0.000 1.908 358 A HA -0.261 4.055 4.320 -0.005 0.000 0.218 358 A C 2.392 179.956 177.584 -0.033 0.000 1.181 358 A CA 2.726 54.734 52.037 -0.049 0.000 0.627 358 A CB -0.998 17.942 19.000 -0.099 0.000 0.818 358 A HN 0.526 nan 8.150 nan 0.000 0.445 359 T N -0.473 114.074 114.554 -0.012 0.000 2.812 359 T HA 0.016 4.363 4.350 -0.005 0.000 0.264 359 T C 2.004 176.694 174.700 -0.016 0.000 1.042 359 T CA 1.296 63.394 62.100 -0.003 0.000 1.140 359 T CB -0.658 68.224 68.868 0.023 0.000 0.870 359 T HN 0.583 nan 8.240 nan 0.000 0.445 360 G N 1.594 110.383 108.800 -0.018 0.000 2.442 360 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.219 360 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.219 360 G C 1.443 176.317 174.900 -0.044 0.000 1.141 360 G CA 0.765 45.846 45.100 -0.031 0.000 0.763 360 G HN 0.557 nan 8.290 nan 0.000 0.554 361 N N -0.397 118.279 118.700 -0.039 0.000 2.348 361 N HA 0.008 4.745 4.740 -0.005 0.000 0.185 361 N C 0.773 176.254 175.510 -0.047 0.000 1.019 361 N CA -0.071 52.953 53.050 -0.044 0.000 0.880 361 N CB -0.048 38.416 38.487 -0.038 0.000 0.965 361 N HN 0.296 nan 8.380 nan 0.000 0.437 365 S N -0.635 114.858 115.700 -0.345 0.000 2.469 365 S HA -0.180 4.287 4.470 -0.005 0.000 0.238 365 S C 1.383 175.947 174.600 -0.059 0.000 0.998 365 S CA 1.251 59.357 58.200 -0.157 0.000 0.957 365 S CB -0.839 62.339 63.200 -0.036 0.000 0.764 365 S HN 0.612 nan 8.310 nan 0.000 0.514 366 Y N 0.761 121.105 120.300 0.073 0.000 2.490 366 Y HA 0.535 5.082 4.550 -0.005 0.000 0.281 366 Y C 0.512 176.443 175.900 0.052 0.000 1.174 366 Y CA -1.626 56.516 58.100 0.069 0.000 1.295 366 Y CB -0.832 37.670 38.460 0.070 0.000 1.062 366 Y HN 0.175 nan 8.280 nan 0.000 0.522 367 I N 2.678 123.252 120.570 0.008 0.000 2.395 367 I HA 0.142 4.309 4.170 -0.005 0.000 0.289 367 I C 0.038 176.183 176.117 0.047 0.000 1.023 367 I CA -0.563 60.773 61.300 0.060 0.000 1.350 367 I CB 1.048 39.044 38.000 -0.007 0.000 1.409 367 I HN 0.064 nan 8.210 nan 0.000 0.507 368 K N 4.468 124.910 120.400 0.069 0.000 2.270 368 K HA 0.357 4.673 4.320 -0.005 0.000 0.276 368 K C -0.415 176.208 176.600 0.037 0.000 1.023 368 K CA -0.162 56.158 56.287 0.055 0.000 0.955 368 K CB 0.755 33.294 32.500 0.065 0.000 0.975 368 K HN 0.519 nan 8.250 nan 0.000 0.471 369 T N 1.390 115.961 114.554 0.028 0.000 2.861 369 T HA 0.337 4.684 4.350 -0.005 0.000 0.287 369 T C -0.835 173.876 174.700 0.019 0.000 1.003 369 T CA -0.741 61.369 62.100 0.017 0.000 0.977 369 T CB 1.509 70.378 68.868 0.002 0.000 0.996 369 T HN 0.170 nan 8.240 nan 0.000 0.448 370 V N 2.429 122.354 119.914 0.017 0.000 2.378 370 V HA 0.371 4.488 4.120 -0.005 0.000 0.288 370 V C -0.285 175.792 176.094 -0.028 0.000 1.016 370 V CA -0.828 61.477 62.300 0.008 0.000 0.840 370 V CB 1.216 33.065 31.823 0.043 0.000 0.994 370 V HN 1.056 nan 8.190 nan 0.000 0.431 371 C N 5.398 124.667 119.300 -0.052 0.000 2.281 371 C HA 0.739 5.196 4.460 -0.005 0.000 0.325 371 C C 0.177 175.086 174.990 -0.135 0.000 1.282 371 C CA -0.724 58.250 59.018 -0.074 0.000 1.640 371 C CB 0.672 28.382 27.740 -0.050 0.000 2.288 371 C HN 0.641 nan 8.230 nan 0.000 0.507 372 V N 3.457 123.262 119.914 -0.182 0.000 2.483 372 V HA 0.649 4.766 4.120 -0.005 0.000 0.297 372 V C -0.711 175.263 176.094 -0.199 0.000 1.027 372 V CA -0.099 62.023 62.300 -0.297 0.000 0.855 372 V CB 1.842 33.325 31.823 -0.566 0.000 0.995 372 V HN 0.964 nan 8.190 nan 0.000 0.424 373 D N 2.054 122.358 120.400 -0.161 0.000 2.623 373 D HA 0.388 5.025 4.640 -0.005 0.000 0.241 373 D C 0.371 176.623 176.300 -0.079 0.000 1.241 373 D CA -0.648 53.292 54.000 -0.100 0.000 0.788 373 D CB 2.174 42.936 40.800 -0.064 0.000 1.413 373 D HN 0.380 nan 8.370 nan 0.000 0.429 374 I N 0.623 121.162 120.570 -0.051 0.000 3.059 374 I HA 0.044 4.211 4.170 -0.005 0.000 0.270 374 I C 0.040 176.141 176.117 -0.025 0.000 1.238 374 I CA 0.697 61.977 61.300 -0.033 0.000 1.478 374 I CB 0.020 38.010 38.000 -0.018 0.000 1.097 374 I HN 0.354 nan 8.210 nan 0.000 0.455 375 Q N 1.571 121.356 119.800 -0.025 0.000 2.303 375 Q HA 0.193 4.530 4.340 -0.005 0.000 0.257 375 Q C -1.701 174.286 176.000 -0.021 0.000 0.941 375 Q CA -1.919 53.872 55.803 -0.019 0.000 0.931 375 Q CB 1.242 29.972 28.738 -0.014 0.000 1.215 375 Q HN 0.064 nan 8.270 nan 0.000 0.437 376 P HA -0.248 nan 4.420 nan 0.000 0.216 376 P C 1.303 178.594 177.300 -0.015 0.000 1.150 376 P CA 1.553 64.643 63.100 -0.017 0.000 0.843 376 P CB 0.190 31.883 31.700 -0.012 0.000 0.787 377 S N -1.936 113.756 115.700 -0.012 0.000 2.402 377 S HA -0.110 4.357 4.470 -0.005 0.000 0.229 377 S C 1.938 176.531 174.600 -0.012 0.000 1.021 377 S CA 1.708 59.901 58.200 -0.010 0.000 0.974 377 S CB -1.865 61.331 63.200 -0.008 0.000 0.800 377 S HN 0.093 nan 8.310 nan 0.000 0.484 378 T N 2.497 117.042 114.554 -0.014 0.000 2.708 378 T HA -0.020 4.327 4.350 -0.005 0.000 0.266 378 T C 1.930 176.618 174.700 -0.021 0.000 1.037 378 T CA 1.513 63.603 62.100 -0.016 0.000 1.146 378 T CB -0.638 68.220 68.868 -0.017 0.000 0.865 378 T HN 0.291 nan 8.240 nan 0.000 0.435 379 V N 1.656 121.554 119.914 -0.028 0.000 2.287 379 V HA -0.224 3.893 4.120 -0.005 0.000 0.248 379 V C 2.792 178.873 176.094 -0.023 0.000 1.053 379 V CA 2.145 64.426 62.300 -0.032 0.000 1.027 379 V CB -1.347 30.453 31.823 -0.039 0.000 0.646 379 V HN 0.530 nan 8.190 nan 0.000 0.447 380 T N -0.327 114.217 114.554 -0.018 0.000 2.653 380 T HA -0.288 4.058 4.350 -0.005 0.000 0.268 380 T C 1.911 176.604 174.700 -0.012 0.000 1.035 380 T CA 1.909 64.002 62.100 -0.013 0.000 1.154 380 T CB -0.301 68.561 68.868 -0.010 0.000 0.862 380 T HN 0.488 nan 8.240 nan 0.000 0.441 381 K N 0.244 120.636 120.400 -0.013 0.000 2.209 381 K HA 0.058 4.375 4.320 -0.005 0.000 0.204 381 K C 0.947 177.539 176.600 -0.014 0.000 1.048 381 K CA 0.495 56.775 56.287 -0.012 0.000 0.940 381 K CB -0.255 32.239 32.500 -0.010 0.000 0.729 381 K HN 0.339 nan 8.250 nan 0.000 0.451 385 R N 1.281 121.767 120.500 -0.022 0.000 3.192 385 R HA 0.483 4.820 4.340 -0.005 0.000 0.264 385 R C 0.513 176.789 176.300 -0.040 0.000 1.464 385 R CA 0.045 56.125 56.100 -0.033 0.000 1.309 385 R CB 0.037 30.316 30.300 -0.034 0.000 1.283 385 R HN 0.084 nan 8.270 nan 0.000 0.584 386 G N 1.015 109.797 108.800 -0.031 0.000 2.527 386 G HA2 0.171 4.128 3.960 -0.005 0.000 0.248 386 G HA3 0.171 4.128 3.960 -0.005 0.000 0.248 386 G C 0.137 175.013 174.900 -0.040 0.000 1.231 386 G CA -0.246 44.837 45.100 -0.028 0.000 0.838 386 G HN 0.434 nan 8.290 nan 0.000 0.570 387 T N -1.319 113.213 114.554 -0.037 0.000 2.701 387 T HA 0.216 4.562 4.350 -0.005 0.000 0.303 387 T C 1.907 176.612 174.700 0.009 0.000 1.030 387 T CA 0.361 62.439 62.100 -0.037 0.000 1.010 387 T CB 1.016 69.864 68.868 -0.034 0.000 1.007 387 T HN 0.865 nan 8.240 nan 0.000 0.532 388 S N -0.242 115.486 115.700 0.047 0.000 2.447 388 S HA -0.041 4.426 4.470 -0.005 0.000 0.233 388 S C 0.682 175.320 174.600 0.063 0.000 1.006 388 S CA 0.262 58.513 58.200 0.084 0.000 0.957 388 S CB -0.482 62.804 63.200 0.143 0.000 0.773 388 S HN 0.774 nan 8.310 nan 0.000 0.507 389 Q N 1.033 120.866 119.800 0.055 0.000 2.363 389 Q HA 0.744 5.081 4.340 -0.005 0.000 0.265 389 Q C -1.201 174.820 176.000 0.036 0.000 1.032 389 Q CA -0.368 55.464 55.803 0.048 0.000 0.746 389 Q CB 1.872 30.645 28.738 0.059 0.000 1.237 389 Q HN 0.490 nan 8.270 nan 0.000 0.475 390 A N 3.146 125.982 122.820 0.028 0.000 2.488 390 A HA 0.795 5.112 4.320 -0.005 0.000 0.298 390 A C -0.920 176.674 177.584 0.017 0.000 1.044 390 A CA -0.673 51.374 52.037 0.018 0.000 0.693 390 A CB 0.987 19.992 19.000 0.007 0.000 1.272 390 A HN 0.767 nan 8.150 nan 0.000 0.402 391 I N -0.301 120.278 120.570 0.014 0.000 2.646 391 I HA 0.924 5.091 4.170 -0.005 0.000 0.299 391 I C 0.148 176.261 176.117 -0.006 0.000 1.036 391 I CA -0.958 60.349 61.300 0.011 0.000 1.074 391 I CB 2.491 40.505 38.000 0.023 0.000 1.258 391 I HN 0.643 nan 8.210 nan 0.000 0.430 392 G N 4.377 113.169 108.800 -0.013 0.000 2.415 392 G HA2 0.632 4.589 3.960 -0.005 0.000 0.327 392 G HA3 0.632 4.589 3.960 -0.005 0.000 0.327 392 G C -1.137 173.739 174.900 -0.040 0.000 1.182 392 G CA -0.669 44.411 45.100 -0.033 0.000 0.924 392 G HN 0.522 nan 8.290 nan 0.000 0.470 393 V N 2.613 122.478 119.914 -0.082 0.000 2.443 393 V HA 0.260 4.377 4.120 -0.005 0.000 0.293 393 V C -0.092 175.935 176.094 -0.113 0.000 1.021 393 V CA -0.761 61.486 62.300 -0.089 0.000 0.848 393 V CB 1.644 33.389 31.823 -0.129 0.000 0.998 393 V HN 0.557 nan 8.190 nan 0.000 0.424 394 V N 4.703 124.580 119.914 -0.063 0.000 2.356 394 V HA 0.602 4.718 4.120 -0.005 0.000 0.258 394 V C 0.392 176.458 176.094 -0.046 0.000 1.065 394 V CA 0.502 62.768 62.300 -0.056 0.000 0.935 394 V CB 0.663 32.468 31.823 -0.031 0.000 1.061 394 V HN 1.030 nan 8.190 nan 0.000 0.484 395 T N 2.592 117.104 114.554 -0.070 0.000 2.693 395 T HA 0.279 4.626 4.350 -0.005 0.000 0.304 395 T C -1.893 172.786 174.700 -0.034 0.000 1.471 395 T CA -0.618 61.464 62.100 -0.030 0.000 0.993 395 T CB 1.891 70.765 68.868 0.010 0.000 1.554 395 T HN 0.667 nan 8.240 nan 0.000 0.496 396 D N 1.370 121.781 120.400 0.018 0.000 2.313 396 D HA 0.293 4.930 4.640 -0.005 0.000 0.239 396 D C 1.853 178.192 176.300 0.066 0.000 1.142 396 D CA -0.081 53.935 54.000 0.027 0.000 0.847 396 D CB 1.189 42.012 40.800 0.039 0.000 1.082 396 D HN 0.442 nan 8.370 nan 0.000 0.480 397 V N 2.989 122.922 119.914 0.033 0.000 2.469 397 V HA -0.075 4.041 4.120 -0.005 0.000 0.251 397 V C 2.006 178.187 176.094 0.145 0.000 1.064 397 V CA 1.912 64.263 62.300 0.085 0.000 1.066 397 V CB -1.326 30.512 31.823 0.025 0.000 0.667 397 V HN 0.547 nan 8.190 nan 0.000 0.461 398 G N 1.256 110.109 108.800 0.088 0.000 2.511 398 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.216 398 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.216 398 G C 1.714 176.661 174.900 0.078 0.000 1.218 398 G CA 2.461 47.603 45.100 0.070 0.000 0.788 398 G HN 0.993 nan 8.290 nan 0.000 0.560 399 V N -1.846 118.119 119.914 0.084 0.000 2.548 399 V HA 0.087 4.203 4.120 -0.005 0.000 0.249 399 V C 2.423 178.567 176.094 0.082 0.000 1.055 399 V CA 1.634 63.973 62.300 0.066 0.000 1.065 399 V CB -0.883 30.972 31.823 0.054 0.000 0.681 399 V HN 0.234 nan 8.190 nan 0.000 0.462 400 F N 1.380 121.324 119.950 -0.011 0.000 2.069 400 F HA -0.147 4.376 4.527 -0.006 0.000 0.298 400 F C 2.003 177.791 175.800 -0.020 0.000 1.113 400 F CA 2.296 60.288 58.000 -0.015 0.000 1.214 400 F CB -0.299 38.693 39.000 -0.013 0.000 0.978 400 F HN 0.096 nan 8.300 nan 0.000 0.474 401 L N -0.550 120.720 121.223 0.079 0.000 2.046 401 L HA -0.226 4.111 4.340 -0.005 0.000 0.208 401 L C 2.389 179.190 176.870 -0.115 0.000 1.077 401 L CA 1.033 55.846 54.840 -0.046 0.000 0.747 401 L CB -0.830 41.276 42.059 0.077 0.000 0.896 401 L HN 0.075 nan 8.230 nan 0.000 0.432 402 V N -0.195 119.682 119.914 -0.062 0.000 2.261 402 V HA -0.299 3.818 4.120 -0.005 0.000 0.246 402 V C 2.343 178.376 176.094 -0.102 0.000 1.047 402 V CA 1.802 64.066 62.300 -0.061 0.000 1.015 402 V CB -0.397 31.411 31.823 -0.025 0.000 0.642 402 V HN 0.308 nan 8.190 nan 0.000 0.446 403 L N -0.507 120.638 121.223 -0.131 0.000 2.056 403 L HA -0.083 4.254 4.340 -0.005 0.000 0.207 403 L C 2.168 178.907 176.870 -0.218 0.000 1.078 403 L CA 1.689 56.441 54.840 -0.147 0.000 0.749 403 L CB -0.746 41.239 42.059 -0.124 0.000 0.901 403 L HN 0.283 nan 8.230 nan 0.000 0.433 404 L N -0.779 120.223 121.223 -0.369 0.000 2.013 404 L HA -0.222 4.115 4.340 -0.005 0.000 0.212 404 L C 2.368 179.082 176.870 -0.260 0.000 1.073 404 L CA 2.037 56.631 54.840 -0.411 0.000 0.753 404 L CB -1.027 40.648 42.059 -0.641 0.000 0.890 404 L HN 0.389 nan 8.230 nan 0.000 0.432 405 L N -0.263 120.838 121.223 -0.203 0.000 2.012 405 L HA -0.234 4.103 4.340 -0.005 0.000 0.210 405 L C 2.486 179.297 176.870 -0.098 0.000 1.073 405 L CA 1.891 56.650 54.840 -0.135 0.000 0.748 405 L CB -0.788 41.221 42.059 -0.083 0.000 0.891 405 L HN 0.287 nan 8.230 nan 0.000 0.431 406 K N -0.603 119.744 120.400 -0.089 0.000 2.074 406 K HA -0.203 4.114 4.320 -0.005 0.000 0.209 406 K C 1.945 178.504 176.600 -0.068 0.000 1.048 406 K CA 1.648 57.896 56.287 -0.065 0.000 0.926 406 K CB -0.269 32.196 32.500 -0.059 0.000 0.713 406 K HN 0.378 nan 8.250 nan 0.000 0.444 407 E N 0.910 121.051 120.200 -0.098 0.000 2.106 407 E HA -0.127 4.220 4.350 -0.005 0.000 0.192 407 E C 2.149 178.699 176.600 -0.083 0.000 0.984 407 E CA 0.923 57.268 56.400 -0.093 0.000 0.806 407 E CB -0.180 29.451 29.700 -0.116 0.000 0.750 407 E HN 0.328 nan 8.360 nan 0.000 0.458 408 L N 0.721 121.879 121.223 -0.109 0.000 2.056 408 L HA -0.142 4.195 4.340 -0.005 0.000 0.207 408 L C 2.388 179.275 176.870 0.029 0.000 1.078 408 L CA 1.097 55.888 54.840 -0.081 0.000 0.749 408 L CB -0.375 41.533 42.059 -0.252 0.000 0.901 408 L HN 0.075 nan 8.230 nan 0.000 0.433 409 E N -0.052 120.153 120.200 0.009 0.000 2.085 409 E HA -0.282 4.065 4.350 -0.005 0.000 0.194 409 E C 2.279 178.893 176.600 0.022 0.000 0.994 409 E CA 1.112 57.532 56.400 0.033 0.000 0.801 409 E CB -0.134 29.574 29.700 0.014 0.000 0.743 409 E HN 0.305 nan 8.360 nan 0.000 0.453 410 R N 0.870 121.366 120.500 -0.006 0.000 2.091 410 R HA -0.156 4.181 4.340 -0.005 0.000 0.238 410 R C 2.303 178.589 176.300 -0.024 0.000 1.136 410 R CA 1.122 57.212 56.100 -0.017 0.000 0.959 410 R CB -0.180 30.101 30.300 -0.032 0.000 0.856 410 R HN 0.182 nan 8.270 nan 0.000 0.437 411 L N 0.595 121.798 121.223 -0.034 0.000 2.141 411 L HA -0.108 4.229 4.340 -0.005 0.000 0.209 411 L C 2.291 179.151 176.870 -0.016 0.000 1.094 411 L CA 0.847 55.628 54.840 -0.099 0.000 0.763 411 L CB -0.419 41.516 42.059 -0.207 0.000 0.908 411 L HN 0.194 nan 8.230 nan 0.000 0.437 412 E N 0.477 120.730 120.200 0.088 0.000 2.209 412 E HA -0.076 4.271 4.350 -0.005 0.000 0.196 412 E C 0.995 177.636 176.600 0.068 0.000 0.993 412 E CA 0.772 57.246 56.400 0.123 0.000 0.819 412 E CB -0.044 29.727 29.700 0.118 0.000 0.745 412 E HN 0.448 nan 8.360 nan 0.000 0.477 413 L N 0.000 121.243 121.223 0.034 0.000 2.949 413 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 413 L CA 0.000 54.851 54.840 0.019 0.000 0.813 413 L CB 0.000 42.066 42.059 0.011 0.000 0.961 413 L HN 0.000 nan 8.230 nan 0.000 0.502