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 2gqx_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPWIP REAGEAFDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGALLLGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENAAPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.500 175.510 -0.016 0.000 1.280 10 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 10 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 11 L N 2.336 123.551 121.223 -0.013 0.000 2.257 11 L HA 0.749 5.122 4.340 0.055 0.000 0.290 11 L C 0.445 177.323 176.870 0.013 0.000 1.044 11 L CA -0.841 53.994 54.840 -0.009 0.000 0.810 11 L CB 0.538 42.589 42.059 -0.014 0.000 1.193 11 L HN 0.636 nan 8.230 nan 0.000 0.425 12 A N 6.114 128.952 122.820 0.029 0.000 2.440 12 A HA 0.566 4.920 4.320 0.055 0.000 0.251 12 A C -2.141 175.485 177.584 0.070 0.000 1.089 12 A CA -0.998 51.074 52.037 0.057 0.000 0.779 12 A CB -0.559 18.492 19.000 0.085 0.000 1.022 12 A HN 0.571 nan 8.150 nan 0.000 0.492 13 P HA 0.068 nan 4.420 nan 0.000 0.264 13 P C -0.322 176.992 177.300 0.024 0.000 1.183 13 P CA -0.131 62.986 63.100 0.028 0.000 0.763 13 P CB 0.271 31.982 31.700 0.019 0.000 0.807 14 L N 7.360 128.569 121.223 -0.023 0.000 2.562 14 L HA 0.195 4.568 4.340 0.055 0.000 0.271 14 L C -2.015 174.734 176.870 -0.201 0.000 1.167 14 L CA -1.358 53.403 54.840 -0.133 0.000 0.917 14 L CB -0.737 41.225 42.059 -0.161 0.000 1.187 14 L HN 0.330 nan 8.230 nan 0.000 0.482 15 P HA 0.089 nan 4.420 nan 0.000 0.268 15 P C -2.140 175.025 177.300 -0.226 0.000 1.208 15 P CA -0.796 62.168 63.100 -0.227 0.000 0.777 15 P CB 0.083 31.599 31.700 -0.307 0.000 0.875 16 P HA -0.180 nan 4.420 nan 0.000 0.218 16 P C 1.198 178.477 177.300 -0.034 0.000 1.149 16 P CA 1.378 64.456 63.100 -0.037 0.000 0.817 16 P CB -0.374 31.338 31.700 0.020 0.000 0.785 17 H N -1.837 117.166 119.070 -0.110 0.000 2.547 17 H HA 0.085 4.674 4.556 0.055 0.000 0.272 17 H C 0.090 175.370 175.328 -0.079 0.000 0.989 17 H CA 0.338 56.349 56.048 -0.063 0.000 1.214 17 H CB -0.900 28.855 29.762 -0.010 0.000 1.389 17 H HN -0.075 nan 8.280 nan 0.000 0.577 18 V N 4.280 123.754 119.914 -0.733 0.000 2.432 18 V HA 0.185 4.339 4.120 0.055 0.000 0.271 18 V C -2.082 173.794 176.094 -0.363 0.000 1.046 18 V CA -1.612 60.265 62.300 -0.705 0.000 0.945 18 V CB 1.208 32.194 31.823 -1.395 0.000 0.992 18 V HN 0.198 nan 8.190 nan 0.000 0.471 19 P HA 0.152 nan 4.420 nan 0.000 0.267 19 P C 0.432 177.627 177.300 -0.176 0.000 1.205 19 P CA -0.106 62.915 63.100 -0.132 0.000 0.765 19 P CB 0.791 32.390 31.700 -0.170 0.000 0.828 20 E N 1.770 121.939 120.200 -0.052 0.000 2.097 20 E HA -0.250 4.134 4.350 0.055 0.000 0.196 20 E C 1.697 178.303 176.600 0.011 0.000 1.000 20 E CA 1.549 57.936 56.400 -0.022 0.000 0.804 20 E CB -0.676 29.041 29.700 0.028 0.000 0.740 20 E HN 0.631 nan 8.360 nan 0.000 0.454 21 H N -0.371 118.710 119.070 0.019 0.000 2.559 21 H HA 0.026 4.615 4.556 0.055 0.000 0.273 21 H C 1.276 176.650 175.328 0.078 0.000 1.000 21 H CA 0.668 56.741 56.048 0.041 0.000 1.195 21 H CB -0.218 29.565 29.762 0.036 0.000 1.368 21 H HN 0.205 nan 8.280 nan 0.000 0.592 22 L N 1.360 122.392 121.223 -0.318 0.000 2.628 22 L HA 0.195 4.568 4.340 0.055 0.000 0.229 22 L C 0.133 177.045 176.870 0.070 0.000 1.137 22 L CA -0.290 54.486 54.840 -0.106 0.000 0.909 22 L CB 0.707 42.714 42.059 -0.088 0.000 1.137 22 L HN -0.027 nan 8.230 nan 0.000 0.470 23 V N 0.728 120.676 119.914 0.058 0.000 2.488 23 V HA 0.088 4.241 4.120 0.055 0.000 0.277 23 V C -0.583 175.609 176.094 0.163 0.000 1.046 23 V CA 0.168 62.538 62.300 0.116 0.000 0.986 23 V CB 1.038 32.898 31.823 0.060 0.000 0.989 23 V HN 0.105 nan 8.190 nan 0.000 0.475 24 F N 3.825 123.776 119.950 0.002 0.000 2.828 24 F HA 0.396 4.957 4.527 0.058 0.000 0.355 24 F C 0.186 175.964 175.800 -0.037 0.000 1.200 24 F CA -0.765 57.229 58.000 -0.010 0.000 1.062 24 F CB 1.319 40.312 39.000 -0.011 0.000 1.351 24 F HN 0.506 nan 8.300 nan 0.000 0.504 25 D N 6.510 126.851 120.400 -0.098 0.000 2.662 25 D HA -0.021 4.652 4.640 0.055 0.000 0.228 25 D C -0.214 176.077 176.300 -0.015 0.000 1.093 25 D CA 0.464 54.419 54.000 -0.075 0.000 1.075 25 D CB -0.275 40.450 40.800 -0.126 0.000 1.122 25 D HN 0.256 nan 8.370 nan 0.000 0.475 26 F N 1.707 121.658 119.950 0.003 0.000 2.412 26 F HA 0.137 4.698 4.527 0.057 0.000 0.348 26 F C 0.436 176.140 175.800 -0.160 0.000 1.102 26 F CA -0.679 57.302 58.000 -0.032 0.000 1.196 26 F CB 0.942 39.933 39.000 -0.015 0.000 1.144 26 F HN -0.134 nan 8.300 nan 0.000 0.541 27 D N 7.084 127.000 120.400 -0.807 0.000 2.472 27 D HA 0.107 4.780 4.640 0.055 0.000 0.234 27 D C 0.955 176.752 176.300 -0.839 0.000 1.088 27 D CA -0.459 53.205 54.000 -0.561 0.000 0.882 27 D CB 0.767 41.365 40.800 -0.337 0.000 1.037 27 D HN 0.730 nan 8.370 nan 0.000 0.520 28 M N 1.641 120.878 119.600 -0.606 0.000 2.435 28 M HA -0.147 4.367 4.480 0.055 0.000 0.262 28 M C 0.211 176.267 176.300 -0.407 0.000 1.065 28 M CA 1.382 56.356 55.300 -0.543 0.000 1.076 28 M CB -0.321 32.123 32.600 -0.260 0.000 1.403 28 M HN 0.228 nan 8.290 nan 0.000 0.454 29 Y N 0.540 120.764 120.300 -0.125 0.000 2.457 29 Y HA 0.284 4.869 4.550 0.058 0.000 0.263 29 Y C 0.472 176.335 175.900 -0.061 0.000 1.164 29 Y CA -0.066 58.011 58.100 -0.039 0.000 1.274 29 Y CB 0.475 38.920 38.460 -0.024 0.000 1.097 29 Y HN 0.476 nan 8.280 nan 0.000 0.523 30 N N 0.793 119.456 118.700 -0.062 0.000 2.926 30 N HA 0.074 4.847 4.740 0.055 0.000 0.201 30 N C -3.255 172.118 175.510 -0.228 0.000 1.419 30 N CA -0.966 52.038 53.050 -0.076 0.000 0.838 30 N CB 0.839 39.310 38.487 -0.028 0.000 1.534 30 N HN -0.189 nan 8.380 nan 0.000 0.569 31 P HA 0.100 nan 4.420 nan 0.000 0.271 31 P C 0.626 177.813 177.300 -0.189 0.000 1.216 31 P CA 0.021 62.834 63.100 -0.479 0.000 0.776 31 P CB 1.543 32.930 31.700 -0.521 0.000 0.881 32 S N 1.913 117.520 115.700 -0.156 0.000 2.365 32 S HA -0.207 4.297 4.470 0.055 0.000 0.225 32 S C 1.442 176.040 174.600 -0.003 0.000 1.039 32 S CA 1.883 60.046 58.200 -0.061 0.000 1.033 32 S CB -0.768 62.404 63.200 -0.045 0.000 0.887 32 S HN 0.635 nan 8.310 nan 0.000 0.447 33 N N 0.941 119.664 118.700 0.039 0.000 2.346 33 N HA 0.151 4.925 4.740 0.055 0.000 0.225 33 N C 0.947 176.510 175.510 0.088 0.000 1.144 33 N CA -0.127 52.963 53.050 0.067 0.000 0.837 33 N CB -0.272 38.272 38.487 0.094 0.000 1.069 33 N HN 0.156 nan 8.380 nan 0.000 0.487 34 L N 0.426 121.696 121.223 0.077 0.000 2.043 34 L HA -0.199 4.174 4.340 0.055 0.000 0.212 34 L C 2.155 179.086 176.870 0.101 0.000 1.075 34 L CA 2.026 56.937 54.840 0.117 0.000 0.752 34 L CB -1.125 40.992 42.059 0.097 0.000 0.891 34 L HN 0.380 nan 8.230 nan 0.000 0.432 35 S N -0.730 115.005 115.700 0.058 0.000 2.440 35 S HA -0.189 4.314 4.470 0.055 0.000 0.240 35 S C 1.860 176.470 174.600 0.017 0.000 1.014 35 S CA 0.929 59.147 58.200 0.029 0.000 0.980 35 S CB -1.006 62.207 63.200 0.021 0.000 0.775 35 S HN 0.536 nan 8.310 nan 0.000 0.499 36 A N 1.041 123.890 122.820 0.049 0.000 2.251 36 A HA 0.585 4.938 4.320 0.055 0.000 0.209 36 A C 1.127 178.758 177.584 0.078 0.000 1.187 36 A CA 0.275 52.344 52.037 0.055 0.000 0.823 36 A CB -0.799 18.244 19.000 0.072 0.000 0.846 36 A HN 1.620 nan 8.150 nan 0.000 0.486 37 G N -1.796 107.060 108.800 0.094 0.000 2.742 37 G HA2 0.086 4.080 3.960 0.055 0.000 0.686 37 G HA3 0.086 4.080 3.960 0.055 0.000 0.686 37 G C 0.379 175.536 174.900 0.429 0.000 1.220 37 G CA -0.287 44.962 45.100 0.249 0.000 0.783 37 G HN 0.965 nan 8.290 nan 0.000 0.646 38 V N 0.438 120.758 119.914 0.676 0.000 2.255 38 V HA -0.237 3.916 4.120 0.055 0.000 0.247 38 V C 2.782 179.085 176.094 0.348 0.000 1.051 38 V CA 2.766 65.334 62.300 0.447 0.000 1.018 38 V CB -1.183 30.829 31.823 0.315 0.000 0.641 38 V HN 0.769 nan 8.190 nan 0.000 0.445 39 Q N 0.539 120.425 119.800 0.143 0.000 2.112 39 Q HA -0.226 4.147 4.340 0.055 0.000 0.206 39 Q C 2.203 178.288 176.000 0.141 0.000 0.987 39 Q CA 2.256 58.079 55.803 0.034 0.000 0.858 39 Q CB -0.533 28.141 28.738 -0.106 0.000 0.905 39 Q HN 0.757 nan 8.270 nan 0.000 0.420 40 E N -0.125 120.174 120.200 0.166 0.000 2.153 40 E HA -0.114 4.270 4.350 0.055 0.000 0.194 40 E C 1.777 178.491 176.600 0.189 0.000 0.988 40 E CA 1.150 57.638 56.400 0.146 0.000 0.811 40 E CB -0.314 29.466 29.700 0.133 0.000 0.746 40 E HN 0.418 nan 8.360 nan 0.000 0.466 41 A N -0.209 122.770 122.820 0.266 0.000 1.898 41 A HA -0.142 4.211 4.320 0.055 0.000 0.216 41 A C 1.691 179.478 177.584 0.340 0.000 1.181 41 A CA 1.102 53.303 52.037 0.275 0.000 0.620 41 A CB -0.881 18.282 19.000 0.271 0.000 0.819 41 A HN 0.346 nan 8.150 nan 0.000 0.442 42 W N -0.277 121.132 121.300 0.182 0.000 2.436 42 W HA 0.141 4.832 4.660 0.052 0.000 0.284 42 W C 2.588 179.047 176.519 -0.099 0.000 1.225 42 W CA 0.934 58.313 57.345 0.057 0.000 1.271 42 W CB -0.288 29.165 29.460 -0.012 0.000 1.114 42 W HN 0.359 nan 8.180 nan 0.000 0.559 43 A N 0.467 123.391 122.820 0.173 0.000 2.125 43 A HA -0.137 4.216 4.320 0.055 0.000 0.219 43 A C 2.007 179.597 177.584 0.011 0.000 1.156 43 A CA 1.865 53.933 52.037 0.051 0.000 0.671 43 A CB -1.227 17.800 19.000 0.046 0.000 0.794 43 A HN 0.269 nan 8.150 nan 0.000 0.459 44 V N -2.326 117.618 119.914 0.050 0.000 2.594 44 V HA -0.178 3.975 4.120 0.055 0.000 0.253 44 V C 1.992 178.046 176.094 -0.067 0.000 1.069 44 V CA 1.895 64.235 62.300 0.067 0.000 1.082 44 V CB -0.941 31.002 31.823 0.199 0.000 0.680 44 V HN 0.450 nan 8.190 nan 0.000 0.469 45 L N -0.345 120.724 121.223 -0.257 0.000 2.456 45 L HA -0.009 4.364 4.340 0.055 0.000 0.224 45 L C 2.429 179.100 176.870 -0.331 0.000 1.148 45 L CA 1.205 55.729 54.840 -0.527 0.000 0.825 45 L CB -0.402 41.280 42.059 -0.629 0.000 0.937 45 L HN 0.420 nan 8.230 nan 0.000 0.450 46 Q N -0.697 118.995 119.800 -0.180 0.000 2.179 46 Q HA 0.135 4.508 4.340 0.055 0.000 0.213 46 Q C -0.065 175.893 176.000 -0.071 0.000 0.833 46 Q CA -0.192 55.538 55.803 -0.121 0.000 0.990 46 Q CB 0.671 29.354 28.738 -0.091 0.000 1.132 46 Q HN 0.461 nan 8.270 nan 0.000 0.493 47 E N -0.087 120.082 120.200 -0.052 0.000 2.392 47 E HA 0.070 4.454 4.350 0.055 0.000 0.256 47 E C 0.713 177.310 176.600 -0.005 0.000 1.145 47 E CA -0.171 56.225 56.400 -0.006 0.000 0.929 47 E CB 0.746 30.467 29.700 0.036 0.000 0.998 47 E HN 0.013 nan 8.360 nan 0.000 0.442 48 S N 1.074 116.779 115.700 0.008 0.000 2.390 48 S HA -0.262 4.241 4.470 0.055 0.000 0.234 48 S C 0.975 175.584 174.600 0.015 0.000 1.063 48 S CA 2.017 60.222 58.200 0.009 0.000 1.108 48 S CB -0.325 62.884 63.200 0.014 0.000 0.975 48 S HN 0.459 nan 8.310 nan 0.000 0.442 49 N N 0.254 118.976 118.700 0.035 0.000 2.279 49 N HA 0.220 4.993 4.740 0.055 0.000 0.226 49 N C -1.171 174.377 175.510 0.064 0.000 1.126 49 N CA -0.129 52.950 53.050 0.049 0.000 0.846 49 N CB 0.792 39.316 38.487 0.062 0.000 1.050 49 N HN 0.086 nan 8.380 nan 0.000 0.502 50 V N 1.736 121.663 119.914 0.022 0.000 2.394 50 V HA 0.366 4.520 4.120 0.055 0.000 0.282 50 V C -1.868 174.199 176.094 -0.045 0.000 1.031 50 V CA -1.860 60.426 62.300 -0.023 0.000 0.881 50 V CB 1.360 33.074 31.823 -0.182 0.000 0.982 50 V HN 0.033 nan 8.190 nan 0.000 0.451 51 P HA 0.162 nan 4.420 nan 0.000 0.271 51 P C 0.286 177.549 177.300 -0.061 0.000 1.244 51 P CA -0.278 62.816 63.100 -0.010 0.000 0.793 51 P CB 0.635 32.359 31.700 0.040 0.000 0.984 52 D N -0.600 119.761 120.400 -0.065 0.000 2.219 52 D HA -0.018 4.655 4.640 0.055 0.000 0.205 52 D C 0.281 176.517 176.300 -0.107 0.000 0.970 52 D CA 1.349 55.281 54.000 -0.114 0.000 0.851 52 D CB -0.106 40.600 40.800 -0.156 0.000 0.943 52 D HN 0.040 nan 8.370 nan 0.000 0.488 53 L N 0.513 121.711 121.223 -0.043 0.000 2.441 53 L HA 0.345 4.718 4.340 0.055 0.000 0.270 53 L C -0.815 176.157 176.870 0.169 0.000 0.973 53 L CA -0.959 53.908 54.840 0.045 0.000 0.842 53 L CB 1.831 43.898 42.059 0.013 0.000 1.239 53 L HN -0.155 nan 8.230 nan 0.000 0.406 54 V N 1.642 121.681 119.914 0.209 0.000 3.113 54 V HA 0.707 4.860 4.120 0.055 0.000 0.316 54 V C -1.405 174.899 176.094 0.349 0.000 1.125 54 V CA -0.734 61.715 62.300 0.249 0.000 1.026 54 V CB 2.155 34.026 31.823 0.080 0.000 1.080 54 V HN 0.921 nan 8.190 nan 0.000 0.444 55 W N 1.737 123.018 121.300 -0.031 0.000 2.587 55 W HA 0.676 5.370 4.660 0.056 0.000 0.324 55 W C -1.051 175.324 176.519 -0.239 0.000 1.040 55 W CA -0.230 56.916 57.345 -0.332 0.000 1.222 55 W CB 1.988 31.010 29.460 -0.730 0.000 1.381 55 W HN 0.888 nan 8.180 nan 0.000 0.483 56 T N 4.996 119.057 114.554 -0.821 0.000 2.855 56 T HA 0.402 4.785 4.350 0.055 0.000 0.281 56 T C 0.809 175.061 174.700 -0.747 0.000 1.007 56 T CA -0.450 61.316 62.100 -0.557 0.000 1.009 56 T CB 1.210 69.781 68.868 -0.495 0.000 0.983 56 T HN 0.625 nan 8.240 nan 0.000 0.455 57 R N 1.911 122.252 120.500 -0.265 0.000 2.317 57 R HA 0.230 4.603 4.340 0.055 0.000 0.208 57 R C 0.493 176.713 176.300 -0.133 0.000 0.914 57 R CA -0.250 55.787 56.100 -0.105 0.000 1.060 57 R CB -0.263 30.063 30.300 0.043 0.000 1.015 57 R HN 0.542 nan 8.270 nan 0.000 0.498 58 C N 1.104 120.288 119.300 -0.193 0.000 2.580 58 C HA 0.108 4.602 4.460 0.055 0.000 0.371 58 C C 0.923 175.880 174.990 -0.056 0.000 1.308 58 C CA -0.480 58.473 59.018 -0.109 0.000 2.428 58 C CB 0.122 27.794 27.740 -0.113 0.000 2.529 58 C HN 0.669 nan 8.230 nan 0.000 0.657 59 N N 0.516 119.230 118.700 0.023 0.000 2.708 59 N HA -0.153 4.620 4.740 0.055 0.000 0.251 59 N C 0.748 176.307 175.510 0.082 0.000 1.017 59 N CA 0.896 53.999 53.050 0.088 0.000 0.742 59 N CB -1.119 37.478 38.487 0.184 0.000 0.943 59 N HN 1.344 nan 8.380 nan 0.000 0.539 60 G N -1.956 106.869 108.800 0.042 0.000 2.217 60 G HA2 0.074 4.067 3.960 0.055 0.000 0.246 60 G HA3 0.074 4.067 3.960 0.055 0.000 0.246 60 G C 0.546 175.470 174.900 0.040 0.000 0.990 60 G CA 0.296 45.428 45.100 0.054 0.000 0.627 60 G HN 1.619 nan 8.290 nan 0.000 0.522 61 G N -0.699 108.044 108.800 -0.094 0.000 3.190 61 G HA2 0.561 4.554 3.960 0.055 0.000 0.686 61 G HA3 0.561 4.554 3.960 0.055 0.000 0.686 61 G C -0.499 173.926 174.900 -0.791 0.000 1.033 61 G CA 0.677 45.536 45.100 -0.402 0.000 0.797 61 G HN 2.906 nan 8.290 nan 0.000 0.567 62 H N -1.604 116.411 119.070 -1.758 0.000 2.969 62 H HA 0.638 5.227 4.556 0.054 0.000 0.304 62 H C -0.618 173.976 175.328 -1.223 0.000 1.400 62 H CA -1.586 53.648 56.048 -1.357 0.000 1.182 62 H CB -0.011 29.466 29.762 -0.476 0.000 1.865 62 H HN 0.688 nan 8.280 nan 0.000 0.512 63 W N 0.744 121.939 121.300 -0.176 0.000 2.183 63 W HA 0.649 5.341 4.660 0.054 0.000 0.348 63 W C -0.233 176.336 176.519 0.083 0.000 1.257 63 W CA -0.567 56.815 57.345 0.062 0.000 1.324 63 W CB 0.787 30.398 29.460 0.253 0.000 1.144 63 W HN 0.472 nan 8.180 nan 0.000 0.622 64 I N 2.153 122.903 120.570 0.300 0.000 2.571 64 I HA 0.317 4.520 4.170 0.055 0.000 0.286 64 I C -0.463 175.694 176.117 0.066 0.000 1.134 64 I CA -1.149 60.230 61.300 0.131 0.000 1.052 64 I CB 1.347 39.340 38.000 -0.011 0.000 1.237 64 I HN 0.453 nan 8.210 nan 0.000 0.435 65 A N 3.341 126.171 122.820 0.017 0.000 2.354 65 A HA 0.484 4.837 4.320 0.055 0.000 0.281 65 A C 1.030 178.562 177.584 -0.086 0.000 1.174 65 A CA -0.017 51.996 52.037 -0.041 0.000 0.828 65 A CB 0.202 19.156 19.000 -0.077 0.000 1.099 65 A HN 0.859 nan 8.150 nan 0.000 0.516 66 T N -0.001 114.480 114.554 -0.121 0.000 3.044 66 T HA 0.206 4.590 4.350 0.055 0.000 0.250 66 T C 0.671 175.293 174.700 -0.130 0.000 1.081 66 T CA 0.024 62.033 62.100 -0.152 0.000 1.040 66 T CB 0.068 68.810 68.868 -0.210 0.000 0.962 66 T HN 0.528 nan 8.240 nan 0.000 0.506 67 R N 0.275 120.699 120.500 -0.128 0.000 2.711 67 R HA 0.589 4.962 4.340 0.055 0.000 0.284 67 R C 1.553 177.788 176.300 -0.108 0.000 0.968 67 R CA -0.285 55.746 56.100 -0.116 0.000 0.924 67 R CB 1.086 31.314 30.300 -0.120 0.000 1.162 67 R HN 0.217 nan 8.270 nan 0.000 0.465 68 G N 0.956 109.701 108.800 -0.093 0.000 2.469 68 G HA2 -0.335 3.659 3.960 0.055 0.000 0.219 68 G HA3 -0.335 3.659 3.960 0.055 0.000 0.219 68 G C 1.098 175.940 174.900 -0.097 0.000 1.150 68 G CA 0.804 45.850 45.100 -0.091 0.000 0.763 68 G HN 0.648 nan 8.290 nan 0.000 0.561 69 Q N -0.548 119.198 119.800 -0.090 0.000 2.014 69 Q HA -0.149 4.224 4.340 0.055 0.000 0.207 69 Q C 2.574 178.525 176.000 -0.083 0.000 0.993 69 Q CA 1.521 57.281 55.803 -0.072 0.000 0.850 69 Q CB -0.216 28.488 28.738 -0.057 0.000 0.916 69 Q HN 0.396 nan 8.270 nan 0.000 0.417 70 L N 0.491 121.606 121.223 -0.180 0.000 2.017 70 L HA -0.193 4.180 4.340 0.055 0.000 0.208 70 L C 2.313 179.153 176.870 -0.050 0.000 1.073 70 L CA 1.426 56.151 54.840 -0.192 0.000 0.745 70 L CB -0.565 41.280 42.059 -0.356 0.000 0.894 70 L HN 0.326 nan 8.230 nan 0.000 0.432 71 I N -0.939 119.576 120.570 -0.093 0.000 2.118 71 I HA -0.367 3.836 4.170 0.055 0.000 0.241 71 I C 2.716 178.832 176.117 -0.003 0.000 1.070 71 I CA 1.401 62.651 61.300 -0.083 0.000 1.327 71 I CB -0.410 37.575 38.000 -0.026 0.000 1.034 71 I HN 0.249 nan 8.210 nan 0.000 0.405 72 R N 0.482 120.954 120.500 -0.047 0.000 2.081 72 R HA -0.174 4.199 4.340 0.055 0.000 0.235 72 R C 2.219 178.592 176.300 0.120 0.000 1.131 72 R CA 1.439 57.463 56.100 -0.126 0.000 0.960 72 R CB -0.332 29.737 30.300 -0.386 0.000 0.856 72 R HN 0.490 nan 8.270 nan 0.000 0.436 73 E N 0.397 120.663 120.200 0.109 0.000 2.031 73 E HA -0.188 4.195 4.350 0.055 0.000 0.193 73 E C 2.070 178.755 176.600 0.141 0.000 0.994 73 E CA 1.263 57.788 56.400 0.208 0.000 0.800 73 E CB -0.111 29.790 29.700 0.336 0.000 0.752 73 E HN 0.341 nan 8.360 nan 0.000 0.447 74 A N 0.522 123.271 122.820 -0.119 0.000 1.908 74 A HA -0.208 4.146 4.320 0.055 0.000 0.218 74 A C 1.893 179.316 177.584 -0.269 0.000 1.181 74 A CA 1.414 53.038 52.037 -0.688 0.000 0.627 74 A CB -0.870 17.307 19.000 -1.372 0.000 0.818 74 A HN 0.294 nan 8.150 nan 0.000 0.445 75 Y N 0.259 120.553 120.300 -0.009 0.000 2.333 75 Y HA -0.120 4.462 4.550 0.053 0.000 0.290 75 Y C 2.375 178.413 175.900 0.229 0.000 1.144 75 Y CA 1.478 59.663 58.100 0.142 0.000 1.228 75 Y CB -0.288 38.297 38.460 0.207 0.000 0.985 75 Y HN 0.489 nan 8.280 nan 0.000 0.542 76 E N -0.851 119.574 120.200 0.374 0.000 2.158 76 E HA -0.127 4.256 4.350 0.055 0.000 0.191 76 E C 0.436 177.167 176.600 0.217 0.000 0.982 76 E CA 0.758 57.333 56.400 0.291 0.000 0.823 76 E CB 0.070 29.925 29.700 0.259 0.000 0.766 76 E HN 0.126 nan 8.360 nan 0.000 0.468 77 D N 0.204 120.729 120.400 0.209 0.000 2.563 77 D HA -0.025 4.648 4.640 0.055 0.000 0.222 77 D C 0.489 176.870 176.300 0.135 0.000 1.145 77 D CA -0.347 53.720 54.000 0.111 0.000 1.001 77 D CB -0.120 40.832 40.800 0.253 0.000 1.049 77 D HN 0.176 nan 8.370 nan 0.000 0.515 78 Y N 1.227 121.628 120.300 0.168 0.000 2.352 78 Y HA -0.001 4.582 4.550 0.055 0.000 0.292 78 Y C 1.853 177.771 175.900 0.029 0.000 1.136 78 Y CA 0.628 58.813 58.100 0.142 0.000 1.227 78 Y CB -0.474 38.072 38.460 0.143 0.000 0.991 78 Y HN 0.075 nan 8.280 nan 0.000 0.545 79 R N -0.333 120.011 120.500 -0.260 0.000 2.120 79 R HA -0.111 4.262 4.340 0.055 0.000 0.234 79 R C 1.470 177.515 176.300 -0.425 0.000 1.123 79 R CA 1.915 57.846 56.100 -0.282 0.000 0.975 79 R CB -0.451 29.574 30.300 -0.459 0.000 0.866 79 R HN 0.568 nan 8.270 nan 0.000 0.446 80 H N -1.916 116.906 119.070 -0.412 0.000 2.516 80 H HA 0.118 4.707 4.556 0.055 0.000 0.284 80 H C -0.241 174.602 175.328 -0.808 0.000 0.999 80 H CA 0.371 55.958 56.048 -0.769 0.000 1.303 80 H CB 0.491 29.431 29.762 -1.370 0.000 1.452 80 H HN -0.047 nan 8.280 nan 0.000 0.530 81 F N 1.054 120.976 119.950 -0.047 0.000 2.310 81 F HA 0.283 4.846 4.527 0.059 0.000 0.365 81 F C 0.236 176.058 175.800 0.036 0.000 1.080 81 F CA -0.742 57.234 58.000 -0.041 0.000 1.187 81 F CB 1.101 40.030 39.000 -0.118 0.000 1.465 81 F HN -0.102 nan 8.300 nan 0.000 0.496 82 S N 0.856 116.642 115.700 0.143 0.000 2.584 82 S HA 0.199 4.702 4.470 0.055 0.000 0.273 82 S C 1.156 175.833 174.600 0.129 0.000 1.311 82 S CA -0.445 57.842 58.200 0.146 0.000 1.034 82 S CB 1.066 64.320 63.200 0.090 0.000 0.939 82 S HN 0.502 nan 8.310 nan 0.000 0.513 83 S N 3.144 118.921 115.700 0.129 0.000 2.603 83 S HA 0.055 4.559 4.470 0.055 0.000 0.220 83 S C 1.630 176.259 174.600 0.047 0.000 0.967 83 S CA -0.239 57.986 58.200 0.042 0.000 0.920 83 S CB -0.187 62.977 63.200 -0.060 0.000 0.773 83 S HN 0.726 nan 8.310 nan 0.000 0.529 84 E N 0.513 120.758 120.200 0.075 0.000 2.086 84 E HA -0.190 4.194 4.350 0.055 0.000 0.200 84 E C 0.655 177.289 176.600 0.057 0.000 1.012 84 E CA 0.893 57.337 56.400 0.073 0.000 0.812 84 E CB -0.015 29.724 29.700 0.065 0.000 0.743 84 E HN 0.388 nan 8.360 nan 0.000 0.453 85 C N 2.026 121.345 119.300 0.031 0.000 2.816 85 C HA 0.330 4.823 4.460 0.055 0.000 0.255 85 C C -1.780 173.187 174.990 -0.038 0.000 1.141 85 C CA -1.496 57.524 59.018 0.004 0.000 1.554 85 C CB 0.394 28.154 27.740 0.034 0.000 1.778 85 C HN 0.186 nan 8.230 nan 0.000 0.429 86 P HA 0.063 nan 4.420 nan 0.000 0.251 86 P C 0.350 177.636 177.300 -0.024 0.000 1.223 86 P CA 0.428 63.449 63.100 -0.130 0.000 0.796 86 P CB 0.260 31.804 31.700 -0.259 0.000 1.068 87 W N 0.488 121.505 121.300 -0.472 0.000 2.570 87 W HA 0.532 5.226 4.660 0.058 0.000 0.337 87 W C -0.454 175.922 176.519 -0.238 0.000 1.067 87 W CA -0.702 56.407 57.345 -0.392 0.000 1.229 87 W CB 1.790 30.922 29.460 -0.547 0.000 1.355 87 W HN -0.344 nan 8.180 nan 0.000 0.555 88 I N 4.888 125.400 120.570 -0.097 0.000 2.509 88 I HA 0.239 4.442 4.170 0.055 0.000 0.293 88 I C -1.719 174.459 176.117 0.103 0.000 1.020 88 I CA -2.241 59.015 61.300 -0.072 0.000 1.088 88 I CB 2.450 40.280 38.000 -0.284 0.000 1.267 88 I HN 0.023 nan 8.210 nan 0.000 0.430 89 P HA 0.079 nan 4.420 nan 0.000 0.273 89 P C 0.375 177.712 177.300 0.060 0.000 1.250 89 P CA -0.311 62.835 63.100 0.077 0.000 0.793 89 P CB 0.962 32.709 31.700 0.079 0.000 1.011 90 R N 0.511 121.044 120.500 0.054 0.000 2.103 90 R HA -0.228 4.145 4.340 0.055 0.000 0.242 90 R C 1.853 178.189 176.300 0.059 0.000 1.142 90 R CA 2.076 58.210 56.100 0.056 0.000 0.960 90 R CB -0.356 29.985 30.300 0.069 0.000 0.858 90 R HN 0.404 nan 8.270 nan 0.000 0.439 91 E N 0.232 120.473 120.200 0.068 0.000 2.070 91 E HA -0.193 4.190 4.350 0.055 0.000 0.197 91 E C 1.848 178.503 176.600 0.092 0.000 1.004 91 E CA 1.731 58.178 56.400 0.077 0.000 0.805 91 E CB -0.344 29.404 29.700 0.080 0.000 0.744 91 E HN 0.502 nan 8.360 nan 0.000 0.451 92 A N 0.534 123.409 122.820 0.092 0.000 1.877 92 A HA -0.055 4.299 4.320 0.055 0.000 0.216 92 A C 2.503 179.989 177.584 -0.163 0.000 1.186 92 A CA 1.790 53.839 52.037 0.020 0.000 0.620 92 A CB -1.296 17.758 19.000 0.090 0.000 0.822 92 A HN 0.355 nan 8.150 nan 0.000 0.443 93 G N -0.578 108.203 108.800 -0.031 0.000 2.450 93 G HA2 -0.216 3.777 3.960 0.055 0.000 0.220 93 G HA3 -0.216 3.777 3.960 0.055 0.000 0.220 93 G C 1.421 176.322 174.900 0.002 0.000 1.130 93 G CA 1.071 46.151 45.100 -0.032 0.000 0.760 93 G HN 0.670 nan 8.290 nan 0.000 0.557 94 E N 0.193 120.411 120.200 0.031 0.000 2.152 94 E HA 0.110 4.494 4.350 0.055 0.000 0.192 94 E C 2.800 179.435 176.600 0.057 0.000 0.983 94 E CA 0.596 57.025 56.400 0.049 0.000 0.818 94 E CB -0.053 29.678 29.700 0.053 0.000 0.758 94 E HN 0.421 nan 8.360 nan 0.000 0.467 95 A N 0.984 123.852 122.820 0.080 0.000 2.016 95 A HA -0.033 4.320 4.320 0.055 0.000 0.217 95 A C 0.789 178.424 177.584 0.086 0.000 1.162 95 A CA -0.146 51.955 52.037 0.107 0.000 0.662 95 A CB -0.385 18.740 19.000 0.208 0.000 0.812 95 A HN 0.270 nan 8.150 nan 0.000 0.450 96 F N 2.469 122.322 119.950 -0.163 0.000 2.557 96 F HA 0.164 4.724 4.527 0.056 0.000 0.384 96 F C 0.387 176.000 175.800 -0.311 0.000 1.057 96 F CA 0.378 58.142 58.000 -0.394 0.000 1.169 96 F CB 0.628 39.199 39.000 -0.714 0.000 1.070 96 F HN 0.352 nan 8.300 nan 0.000 0.554 97 D N 4.632 124.623 120.400 -0.681 0.000 2.636 97 D HA 0.049 4.722 4.640 0.055 0.000 0.270 97 D C -0.382 175.722 176.300 -0.327 0.000 1.430 97 D CA -0.335 53.475 54.000 -0.317 0.000 0.796 97 D CB -0.982 39.739 40.800 -0.132 0.000 1.117 97 D HN 0.117 nan 8.370 nan 0.000 0.480 98 F N 1.176 120.786 119.950 -0.566 0.000 2.553 98 F HA 0.303 4.862 4.527 0.055 0.000 0.356 98 F C 1.232 176.941 175.800 -0.151 0.000 1.142 98 F CA -0.510 57.280 58.000 -0.349 0.000 1.322 98 F CB 0.460 39.158 39.000 -0.504 0.000 1.126 98 F HN -0.104 nan 8.300 nan 0.000 0.599 99 I N 4.950 125.585 120.570 0.107 0.000 2.441 99 I HA 0.229 4.432 4.170 0.055 0.000 0.295 99 I C -1.564 174.604 176.117 0.085 0.000 0.994 99 I CA -1.810 59.489 61.300 -0.002 0.000 1.144 99 I CB 2.500 40.357 38.000 -0.239 0.000 1.314 99 I HN 0.383 nan 8.210 nan 0.000 0.445 100 P HA 0.053 nan 4.420 nan 0.000 0.255 100 P C 0.947 178.427 177.300 0.300 0.000 1.248 100 P CA 0.333 63.536 63.100 0.171 0.000 0.807 100 P CB 0.141 31.963 31.700 0.204 0.000 1.150 101 T N 0.189 114.936 114.554 0.321 0.000 2.849 101 T HA -0.113 4.270 4.350 0.055 0.000 0.270 101 T C 1.775 176.656 174.700 0.301 0.000 1.066 101 T CA 2.041 64.353 62.100 0.354 0.000 1.130 101 T CB -0.638 68.514 68.868 0.474 0.000 0.864 101 T HN 0.321 nan 8.240 nan 0.000 0.481 102 S N -0.084 115.825 115.700 0.348 0.000 2.605 102 S HA 0.365 4.868 4.470 0.055 0.000 0.217 102 S C 0.405 175.109 174.600 0.174 0.000 0.958 102 S CA -0.499 57.869 58.200 0.280 0.000 0.919 102 S CB -0.465 62.904 63.200 0.281 0.000 0.780 102 S HN 0.348 nan 8.310 nan 0.000 0.507 103 M N 1.775 121.503 119.600 0.214 0.000 2.578 103 M HA 0.527 5.040 4.480 0.055 0.000 0.321 103 M C -1.079 175.370 176.300 0.249 0.000 1.182 103 M CA -0.657 54.751 55.300 0.180 0.000 0.965 103 M CB 1.536 34.212 32.600 0.126 0.000 1.694 103 M HN 0.009 nan 8.290 nan 0.000 0.461 104 D N 1.621 122.108 120.400 0.145 0.000 2.272 104 D HA 0.507 5.181 4.640 0.055 0.000 0.247 104 D C -2.479 173.755 176.300 -0.109 0.000 0.990 104 D CA -1.259 52.784 54.000 0.071 0.000 0.931 104 D CB 1.459 42.321 40.800 0.102 0.000 1.195 104 D HN 0.152 nan 8.370 nan 0.000 0.477 105 P HA 0.092 nan 4.420 nan 0.000 0.270 105 P C -1.655 175.502 177.300 -0.238 0.000 1.223 105 P CA -0.774 62.085 63.100 -0.403 0.000 0.785 105 P CB 0.368 31.611 31.700 -0.762 0.000 0.923 106 P HA -0.085 nan 4.420 nan 0.000 0.221 106 P C 0.847 178.128 177.300 -0.032 0.000 1.155 106 P CA 1.291 64.348 63.100 -0.072 0.000 0.812 106 P CB 0.125 31.812 31.700 -0.022 0.000 0.801 107 E N 0.955 121.165 120.200 0.018 0.000 2.171 107 E HA -0.236 4.147 4.350 0.055 0.000 0.197 107 E C 2.110 178.814 176.600 0.174 0.000 0.997 107 E CA 0.895 57.351 56.400 0.094 0.000 0.810 107 E CB -0.747 29.036 29.700 0.138 0.000 0.738 107 E HN 0.469 nan 8.360 nan 0.000 0.467 108 Q N 1.172 121.037 119.800 0.107 0.000 2.096 108 Q HA -0.207 4.166 4.340 0.055 0.000 0.204 108 Q C 1.975 178.044 176.000 0.116 0.000 0.982 108 Q CA 1.337 57.224 55.803 0.140 0.000 0.850 108 Q CB 0.042 28.776 28.738 -0.006 0.000 0.901 108 Q HN 0.043 nan 8.270 nan 0.000 0.422 109 R N 1.040 121.539 120.500 -0.001 0.000 2.136 109 R HA -0.251 4.122 4.340 0.055 0.000 0.242 109 R C 2.410 178.685 176.300 -0.041 0.000 1.131 109 R CA 2.530 58.608 56.100 -0.035 0.000 0.937 109 R CB -0.883 29.379 30.300 -0.062 0.000 0.863 109 R HN 0.621 nan 8.270 nan 0.000 0.435 110 Q N -0.910 118.823 119.800 -0.111 0.000 2.152 110 Q HA -0.216 4.157 4.340 0.055 0.000 0.206 110 Q C 1.909 177.739 176.000 -0.283 0.000 0.985 110 Q CA 1.980 57.636 55.803 -0.245 0.000 0.863 110 Q CB -0.586 27.910 28.738 -0.403 0.000 0.904 110 Q HN 0.381 nan 8.270 nan 0.000 0.422 111 F N 0.881 120.827 119.950 -0.006 0.000 2.234 111 F HA 0.057 4.617 4.527 0.055 0.000 0.296 111 F C 2.775 178.580 175.800 0.009 0.000 1.089 111 F CA 0.948 58.953 58.000 0.008 0.000 1.343 111 F CB -0.136 38.879 39.000 0.024 0.000 1.040 111 F HN -0.023 nan 8.300 nan 0.000 0.498 112 R N 0.710 121.307 120.500 0.163 0.000 2.096 112 R HA -0.155 4.218 4.340 0.055 0.000 0.235 112 R C 2.339 178.666 176.300 0.046 0.000 1.127 112 R CA 1.229 57.383 56.100 0.090 0.000 0.968 112 R CB -0.442 29.878 30.300 0.034 0.000 0.861 112 R HN 0.266 nan 8.270 nan 0.000 0.440 113 A N 0.985 123.811 122.820 0.010 0.000 1.908 113 A HA -0.184 4.169 4.320 0.055 0.000 0.218 113 A C 2.006 179.589 177.584 -0.001 0.000 1.181 113 A CA 1.313 53.344 52.037 -0.011 0.000 0.627 113 A CB -0.594 18.381 19.000 -0.041 0.000 0.818 113 A HN 0.380 nan 8.150 nan 0.000 0.445 114 L N -0.351 120.875 121.223 0.004 0.000 2.056 114 L HA -0.001 4.372 4.340 0.055 0.000 0.207 114 L C 2.650 179.545 176.870 0.041 0.000 1.078 114 L CA 2.164 57.014 54.840 0.016 0.000 0.749 114 L CB -0.842 41.231 42.059 0.024 0.000 0.901 114 L HN 0.333 nan 8.230 nan 0.000 0.433 115 A N -0.443 122.419 122.820 0.070 0.000 1.902 115 A HA -0.260 4.093 4.320 0.055 0.000 0.217 115 A C 2.185 179.800 177.584 0.052 0.000 1.181 115 A CA 1.772 53.852 52.037 0.072 0.000 0.623 115 A CB -1.003 18.054 19.000 0.096 0.000 0.818 115 A HN 0.583 nan 8.150 nan 0.000 0.443 116 N N -0.174 118.552 118.700 0.044 0.000 2.272 116 N HA -0.172 4.601 4.740 0.055 0.000 0.185 116 N C 1.775 177.297 175.510 0.020 0.000 1.014 116 N CA 1.609 54.680 53.050 0.035 0.000 0.870 116 N CB -0.314 38.188 38.487 0.025 0.000 0.975 116 N HN 0.660 nan 8.380 nan 0.000 0.433 117 Q N -0.904 118.904 119.800 0.012 0.000 2.297 117 Q HA -0.025 4.348 4.340 0.055 0.000 0.204 117 Q C 1.751 177.750 176.000 -0.001 0.000 0.962 117 Q CA 1.177 56.980 55.803 -0.000 0.000 0.879 117 Q CB 0.288 29.022 28.738 -0.006 0.000 0.947 117 Q HN 0.459 nan 8.270 nan 0.000 0.462 118 V N -3.089 116.830 119.914 0.008 0.000 3.471 118 V HA 0.079 4.232 4.120 0.055 0.000 0.258 118 V C 1.406 177.502 176.094 0.002 0.000 1.192 118 V CA 0.544 62.842 62.300 -0.003 0.000 1.116 118 V CB 0.556 32.375 31.823 -0.006 0.000 0.792 118 V HN 0.204 nan 8.190 nan 0.000 0.459 119 V N -2.192 117.738 119.914 0.026 0.000 3.252 119 V HA 0.711 4.864 4.120 0.055 0.000 0.320 119 V C 0.972 177.095 176.094 0.049 0.000 1.459 119 V CA 0.170 62.494 62.300 0.041 0.000 1.095 119 V CB -0.559 31.308 31.823 0.073 0.000 0.997 119 V HN 0.422 nan 8.190 nan 0.000 0.469 120 G N -0.223 108.598 108.800 0.035 0.000 2.634 120 G HA2 0.339 4.332 3.960 0.055 0.000 0.255 120 G HA3 0.339 4.332 3.960 0.055 0.000 0.255 120 G C 0.505 175.396 174.900 -0.013 0.000 1.205 120 G CA 0.206 45.326 45.100 0.034 0.000 0.884 120 G HN 0.206 nan 8.290 nan 0.000 0.549 121 M N 1.324 120.855 119.600 -0.116 0.000 2.151 121 M HA -0.095 4.418 4.480 0.055 0.000 0.256 121 M C -0.155 176.085 176.300 -0.101 0.000 1.072 121 M CA 2.229 57.407 55.300 -0.202 0.000 1.090 121 M CB -1.124 31.234 32.600 -0.404 0.000 1.294 121 M HN 0.362 nan 8.290 nan 0.000 0.415 122 P HA -0.174 nan 4.420 nan 0.000 0.216 122 P C 1.737 179.015 177.300 -0.036 0.000 1.154 122 P CA 1.618 64.685 63.100 -0.055 0.000 0.865 122 P CB -0.196 31.475 31.700 -0.047 0.000 0.789 123 V N -0.980 118.916 119.914 -0.030 0.000 2.548 123 V HA -0.157 3.996 4.120 0.055 0.000 0.249 123 V C 2.396 178.482 176.094 -0.013 0.000 1.055 123 V CA 1.471 63.759 62.300 -0.020 0.000 1.065 123 V CB -0.939 30.875 31.823 -0.016 0.000 0.681 123 V HN -0.026 nan 8.190 nan 0.000 0.462 124 V N 0.034 119.943 119.914 -0.008 0.000 2.307 124 V HA -0.229 3.924 4.120 0.055 0.000 0.245 124 V C 2.302 178.399 176.094 0.005 0.000 1.045 124 V CA 2.081 64.385 62.300 0.007 0.000 1.024 124 V CB -0.683 31.155 31.823 0.026 0.000 0.651 124 V HN 0.549 nan 8.190 nan 0.000 0.449 125 D N 0.346 120.740 120.400 -0.009 0.000 2.116 125 D HA -0.196 4.477 4.640 0.055 0.000 0.193 125 D C 2.189 178.490 176.300 0.002 0.000 0.998 125 D CA 1.401 55.399 54.000 -0.004 0.000 0.836 125 D CB -0.222 40.568 40.800 -0.017 0.000 0.951 125 D HN 0.440 nan 8.370 nan 0.000 0.449 126 K N 0.161 120.558 120.400 -0.005 0.000 2.283 126 K HA -0.007 4.347 4.320 0.055 0.000 0.202 126 K C 2.027 178.629 176.600 0.003 0.000 1.048 126 K CA 0.305 56.590 56.287 -0.003 0.000 0.948 126 K CB 0.054 32.548 32.500 -0.010 0.000 0.742 126 K HN 0.175 nan 8.250 nan 0.000 0.458 127 L N 0.738 121.964 121.223 0.005 0.000 2.591 127 L HA -0.031 4.343 4.340 0.055 0.000 0.228 127 L C 2.082 178.970 176.870 0.029 0.000 1.133 127 L CA 0.064 54.909 54.840 0.009 0.000 0.880 127 L CB -0.074 41.985 42.059 -0.000 0.000 1.033 127 L HN 0.152 nan 8.230 nan 0.000 0.450 128 E N 1.084 121.305 120.200 0.035 0.000 2.026 128 E HA -0.281 4.102 4.350 0.055 0.000 0.206 128 E C 1.623 178.261 176.600 0.064 0.000 1.028 128 E CA 1.822 58.254 56.400 0.054 0.000 0.845 128 E CB -0.341 29.386 29.700 0.045 0.000 0.772 128 E HN 0.612 nan 8.360 nan 0.000 0.462 129 N N 0.144 118.873 118.700 0.048 0.000 2.137 129 N HA -0.224 4.549 4.740 0.055 0.000 0.190 129 N C 2.052 177.598 175.510 0.060 0.000 1.017 129 N CA 1.063 54.144 53.050 0.050 0.000 0.859 129 N CB -0.146 38.361 38.487 0.035 0.000 1.002 129 N HN -0.004 nan 8.380 nan 0.000 0.428 130 R N 1.333 121.864 120.500 0.052 0.000 2.073 130 R HA 0.004 4.377 4.340 0.055 0.000 0.234 130 R C 1.999 178.354 176.300 0.092 0.000 1.134 130 R CA 1.079 57.211 56.100 0.053 0.000 0.952 130 R CB -0.291 30.025 30.300 0.027 0.000 0.850 130 R HN 0.207 nan 8.270 nan 0.000 0.433 131 I N 0.352 120.986 120.570 0.107 0.000 2.226 131 I HA -0.315 3.888 4.170 0.055 0.000 0.245 131 I C 2.678 178.973 176.117 0.297 0.000 1.100 131 I CA 1.585 63.004 61.300 0.198 0.000 1.374 131 I CB -0.405 37.700 38.000 0.175 0.000 1.057 131 I HN 0.429 nan 8.210 nan 0.000 0.413 132 Q N 1.075 120.989 119.800 0.190 0.000 2.050 132 Q HA -0.252 4.121 4.340 0.055 0.000 0.202 132 Q C 2.065 178.147 176.000 0.136 0.000 0.980 132 Q CA 1.770 57.666 55.803 0.155 0.000 0.840 132 Q CB 0.018 28.818 28.738 0.102 0.000 0.898 132 Q HN 0.509 nan 8.270 nan 0.000 0.424 133 E N 0.218 120.487 120.200 0.115 0.000 2.097 133 E HA -0.237 4.147 4.350 0.055 0.000 0.196 133 E C 2.011 178.682 176.600 0.118 0.000 1.000 133 E CA 1.338 57.794 56.400 0.093 0.000 0.804 133 E CB -0.157 29.587 29.700 0.073 0.000 0.740 133 E HN 0.264 nan 8.360 nan 0.000 0.454 134 L N 0.717 122.044 121.223 0.172 0.000 2.056 134 L HA -0.062 4.312 4.340 0.055 0.000 0.207 134 L C 2.171 179.179 176.870 0.230 0.000 1.078 134 L CA 1.868 56.834 54.840 0.211 0.000 0.749 134 L CB -0.620 41.599 42.059 0.266 0.000 0.901 134 L HN 0.048 nan 8.230 nan 0.000 0.433 135 A N -1.035 121.926 122.820 0.234 0.000 1.865 135 A HA -0.269 4.085 4.320 0.055 0.000 0.217 135 A C 2.397 180.035 177.584 0.089 0.000 1.191 135 A CA 2.035 54.093 52.037 0.034 0.000 0.623 135 A CB -1.555 17.395 19.000 -0.084 0.000 0.826 135 A HN 0.622 nan 8.150 nan 0.000 0.444 136 C N -1.115 118.226 119.300 0.068 0.000 2.413 136 C HA -0.065 4.428 4.460 0.055 0.000 0.277 136 C C 3.306 178.316 174.990 0.032 0.000 1.265 136 C CA 1.353 60.388 59.018 0.029 0.000 1.752 136 C CB -1.252 26.505 27.740 0.029 0.000 1.998 136 C HN 0.706 nan 8.230 nan 0.000 0.489 137 S N 0.356 116.095 115.700 0.065 0.000 2.343 137 S HA -0.104 4.399 4.470 0.055 0.000 0.219 137 S C 1.829 176.472 174.600 0.071 0.000 1.033 137 S CA 1.222 59.459 58.200 0.061 0.000 1.014 137 S CB -0.258 62.986 63.200 0.073 0.000 0.915 137 S HN 0.398 nan 8.310 nan 0.000 0.435 138 L N 1.660 122.955 121.223 0.120 0.000 2.042 138 L HA -0.017 4.357 4.340 0.055 0.000 0.210 138 L C 2.277 179.218 176.870 0.117 0.000 1.076 138 L CA 1.614 56.550 54.840 0.160 0.000 0.749 138 L CB -1.407 40.821 42.059 0.281 0.000 0.893 138 L HN 0.451 nan 8.230 nan 0.000 0.432 139 I N -0.806 119.792 120.570 0.047 0.000 2.233 139 I HA -0.229 3.975 4.170 0.055 0.000 0.243 139 I C 2.401 178.414 176.117 -0.174 0.000 1.093 139 I CA 0.829 62.026 61.300 -0.171 0.000 1.380 139 I CB -0.288 37.527 38.000 -0.308 0.000 1.067 139 I HN 0.171 nan 8.210 nan 0.000 0.413 140 E N 1.183 121.325 120.200 -0.098 0.000 2.209 140 E HA -0.165 4.218 4.350 0.055 0.000 0.196 140 E C 2.080 178.662 176.600 -0.029 0.000 0.993 140 E CA 1.392 57.748 56.400 -0.074 0.000 0.819 140 E CB -0.067 29.609 29.700 -0.040 0.000 0.745 140 E HN 0.299 nan 8.360 nan 0.000 0.477 141 S N -0.702 114.998 115.700 0.001 0.000 2.406 141 S HA 0.107 4.610 4.470 0.055 0.000 0.224 141 S C 1.739 176.372 174.600 0.056 0.000 1.030 141 S CA 0.368 58.586 58.200 0.031 0.000 0.958 141 S CB -0.015 63.213 63.200 0.046 0.000 0.811 141 S HN 0.250 nan 8.310 nan 0.000 0.489 142 L N 1.154 122.416 121.223 0.066 0.000 2.240 142 L HA 0.080 4.453 4.340 0.055 0.000 0.211 142 L C 2.575 179.604 176.870 0.266 0.000 1.106 142 L CA 0.572 55.512 54.840 0.166 0.000 0.793 142 L CB -0.322 41.857 42.059 0.200 0.000 0.927 142 L HN 0.238 nan 8.230 nan 0.000 0.446 143 R N 0.901 121.449 120.500 0.079 0.000 2.112 143 R HA -0.201 4.172 4.340 0.055 0.000 0.242 143 R C -0.619 175.848 176.300 0.278 0.000 1.137 143 R CA 2.212 58.371 56.100 0.098 0.000 0.944 143 R CB -1.151 29.087 30.300 -0.104 0.000 0.857 143 R HN 0.248 nan 8.270 nan 0.000 0.435 144 P HA -0.055 nan 4.420 nan 0.000 0.229 144 P C 0.487 177.826 177.300 0.065 0.000 1.160 144 P CA 1.093 64.251 63.100 0.097 0.000 0.777 144 P CB 0.026 31.754 31.700 0.047 0.000 0.814 145 Q N -0.823 119.016 119.800 0.066 0.000 2.230 145 Q HA 0.064 4.437 4.340 0.055 0.000 0.202 145 Q C 1.538 177.375 176.000 -0.271 0.000 0.963 145 Q CA 0.968 56.736 55.803 -0.057 0.000 0.866 145 Q CB -0.626 28.096 28.738 -0.026 0.000 0.931 145 Q HN 0.239 nan 8.270 nan 0.000 0.452 146 G N 1.308 109.824 108.800 -0.473 0.000 2.155 146 G HA2 -0.331 3.663 3.960 0.055 0.000 0.257 146 G HA3 -0.331 3.663 3.960 0.055 0.000 0.257 146 G C -0.075 173.784 174.900 -1.736 0.000 0.983 146 G CA 0.802 45.172 45.100 -1.217 0.000 0.676 146 G HN 0.466 nan 8.290 nan 0.000 0.528 147 Q N -1.938 116.836 119.800 -1.708 0.000 2.776 147 Q HA 0.587 4.960 4.340 0.055 0.000 0.289 147 Q C -0.462 175.268 176.000 -0.450 0.000 0.912 147 Q CA -0.660 54.480 55.803 -1.106 0.000 0.789 147 Q CB 1.440 29.890 28.738 -0.481 0.000 1.498 147 Q HN 1.629 nan 8.270 nan 0.000 0.408 148 C N -0.206 119.079 119.300 -0.025 0.000 3.253 148 C HA 0.610 5.103 4.460 0.055 0.000 0.342 148 C C -1.754 173.368 174.990 0.221 0.000 1.306 148 C CA -0.828 58.315 59.018 0.209 0.000 1.207 148 C CB 1.283 29.315 27.740 0.488 0.000 1.479 148 C HN 0.886 nan 8.230 nan 0.000 0.469 149 N N 1.362 120.174 118.700 0.186 0.000 2.817 149 N HA 0.250 5.023 4.740 0.055 0.000 0.234 149 N C 0.328 175.956 175.510 0.196 0.000 1.066 149 N CA -0.374 52.772 53.050 0.161 0.000 0.926 149 N CB 0.761 39.304 38.487 0.094 0.000 1.176 149 N HN 0.757 nan 8.380 nan 0.000 0.506 150 F N 2.664 122.681 119.950 0.111 0.000 2.111 150 F HA -0.333 4.228 4.527 0.057 0.000 0.300 150 F C 2.508 178.357 175.800 0.082 0.000 1.088 150 F CA 2.134 60.189 58.000 0.091 0.000 1.243 150 F CB -0.234 38.752 39.000 -0.023 0.000 0.996 150 F HN 0.403 nan 8.300 nan 0.000 0.483 151 T N -1.466 113.108 114.554 0.034 0.000 2.708 151 T HA -0.258 4.125 4.350 0.055 0.000 0.266 151 T C 1.650 176.290 174.700 -0.101 0.000 1.037 151 T CA 1.613 63.676 62.100 -0.062 0.000 1.146 151 T CB -0.803 68.070 68.868 0.007 0.000 0.865 151 T HN 0.650 nan 8.240 nan 0.000 0.435 152 E N 0.751 120.929 120.200 -0.037 0.000 2.340 152 E HA -0.001 4.382 4.350 0.055 0.000 0.194 152 E C 1.227 177.815 176.600 -0.019 0.000 0.996 152 E CA 0.610 56.995 56.400 -0.025 0.000 0.869 152 E CB -0.060 29.644 29.700 0.007 0.000 0.835 152 E HN 0.449 nan 8.360 nan 0.000 0.493 153 D N -0.433 119.968 120.400 0.002 0.000 2.305 153 D HA -0.013 4.660 4.640 0.055 0.000 0.206 153 D C 0.802 177.146 176.300 0.073 0.000 0.974 153 D CA 0.846 54.884 54.000 0.063 0.000 0.871 153 D CB 0.236 41.127 40.800 0.151 0.000 0.947 153 D HN 0.246 nan 8.370 nan 0.000 0.516 154 Y N -0.094 120.044 120.300 -0.270 0.000 3.147 154 Y HA 0.324 4.907 4.550 0.055 0.000 0.219 154 Y C 2.015 177.677 175.900 -0.397 0.000 1.021 154 Y CA 0.603 58.502 58.100 -0.335 0.000 1.440 154 Y CB -0.266 37.926 38.460 -0.446 0.000 1.472 154 Y HN -0.150 nan 8.280 nan 0.000 0.408 155 A N 1.044 123.456 122.820 -0.680 0.000 1.903 155 A HA -0.273 4.080 4.320 0.055 0.000 0.219 155 A C 1.833 179.309 177.584 -0.180 0.000 1.191 155 A CA 2.637 54.452 52.037 -0.370 0.000 0.638 155 A CB -0.720 18.093 19.000 -0.311 0.000 0.823 155 A HN 0.703 nan 8.150 nan 0.000 0.451 156 E N -0.929 119.169 120.200 -0.169 0.000 2.021 156 E HA -0.080 4.303 4.350 0.055 0.000 0.189 156 E C -0.453 176.086 176.600 -0.100 0.000 0.980 156 E CA 0.763 57.101 56.400 -0.102 0.000 0.803 156 E CB -0.689 28.969 29.700 -0.070 0.000 0.766 156 E HN 0.533 nan 8.360 nan 0.000 0.449 157 P HA -0.209 nan 4.420 nan 0.000 0.215 157 P C 1.466 178.715 177.300 -0.085 0.000 1.153 157 P CA 1.189 64.245 63.100 -0.073 0.000 0.853 157 P CB -0.111 31.562 31.700 -0.045 0.000 0.788 158 F N 3.705 123.432 119.950 -0.371 0.000 2.011 158 F HA -0.131 4.428 4.527 0.054 0.000 0.296 158 F C -0.720 174.964 175.800 -0.194 0.000 1.144 158 F CA 2.194 59.950 58.000 -0.406 0.000 1.185 158 F CB -2.215 36.237 39.000 -0.914 0.000 0.961 158 F HN -0.018 nan 8.300 nan 0.000 0.485 159 P HA -0.118 nan 4.420 nan 0.000 0.219 159 P C 2.250 179.435 177.300 -0.193 0.000 1.150 159 P CA 1.875 64.710 63.100 -0.442 0.000 0.814 159 P CB -0.191 31.377 31.700 -0.219 0.000 0.787 160 I N 0.053 120.553 120.570 -0.117 0.000 2.179 160 I HA -0.199 4.004 4.170 0.055 0.000 0.242 160 I C 2.874 178.999 176.117 0.013 0.000 1.088 160 I CA 1.417 62.703 61.300 -0.023 0.000 1.357 160 I CB -0.510 37.473 38.000 -0.029 0.000 1.051 160 I HN -0.152 nan 8.210 nan 0.000 0.409 161 R N 0.361 120.837 120.500 -0.040 0.000 2.120 161 R HA -0.135 4.238 4.340 0.055 0.000 0.234 161 R C 2.236 178.511 176.300 -0.042 0.000 1.123 161 R CA 1.114 57.199 56.100 -0.024 0.000 0.975 161 R CB -0.187 30.100 30.300 -0.023 0.000 0.866 161 R HN 0.299 nan 8.270 nan 0.000 0.446 162 I N 0.034 120.543 120.570 -0.103 0.000 2.252 162 I HA -0.252 3.951 4.170 0.055 0.000 0.245 162 I C 2.156 178.248 176.117 -0.042 0.000 1.102 162 I CA 1.241 62.473 61.300 -0.112 0.000 1.385 162 I CB -0.902 36.956 38.000 -0.238 0.000 1.064 162 I HN 0.056 nan 8.210 nan 0.000 0.414 163 F N 1.571 121.449 119.950 -0.120 0.000 2.102 163 F HA -0.238 4.323 4.527 0.056 0.000 0.298 163 F C 2.602 178.373 175.800 -0.047 0.000 1.105 163 F CA 1.613 59.566 58.000 -0.078 0.000 1.239 163 F CB -0.180 38.776 39.000 -0.074 0.000 0.991 163 F HN -0.082 nan 8.300 nan 0.000 0.474 164 M N -0.217 119.397 119.600 0.023 0.000 2.149 164 M HA -0.181 4.332 4.480 0.055 0.000 0.261 164 M C 2.277 178.504 176.300 -0.121 0.000 1.064 164 M CA 1.334 56.609 55.300 -0.042 0.000 1.102 164 M CB -1.629 31.000 32.600 0.048 0.000 1.369 164 M HN 0.387 nan 8.290 nan 0.000 0.408 165 L N 0.578 121.740 121.223 -0.102 0.000 1.994 165 L HA -0.147 4.226 4.340 0.055 0.000 0.208 165 L C 2.260 179.045 176.870 -0.141 0.000 1.071 165 L CA 1.508 56.292 54.840 -0.094 0.000 0.745 165 L CB -0.953 41.066 42.059 -0.066 0.000 0.892 165 L HN 0.223 nan 8.230 nan 0.000 0.431 166 L N 0.177 121.279 121.223 -0.203 0.000 2.083 166 L HA -0.050 4.323 4.340 0.055 0.000 0.209 166 L C 2.332 179.031 176.870 -0.285 0.000 1.083 166 L CA 2.086 56.790 54.840 -0.226 0.000 0.752 166 L CB -1.109 40.803 42.059 -0.246 0.000 0.899 166 L HN 0.317 nan 8.230 nan 0.000 0.433 167 A N -1.033 121.527 122.820 -0.434 0.000 2.169 167 A HA 0.348 4.701 4.320 0.055 0.000 0.212 167 A C 1.681 179.158 177.584 -0.178 0.000 1.153 167 A CA 0.646 52.459 52.037 -0.373 0.000 0.756 167 A CB -0.950 17.712 19.000 -0.563 0.000 0.813 167 A HN 0.899 nan 8.150 nan 0.000 0.471 168 G N -0.920 107.796 108.800 -0.139 0.000 2.198 168 G HA2 -0.205 3.788 3.960 0.055 0.000 0.257 168 G HA3 -0.205 3.788 3.960 0.055 0.000 0.257 168 G C -0.135 174.742 174.900 -0.037 0.000 1.042 168 G CA 0.464 45.519 45.100 -0.074 0.000 0.791 168 G HN 0.486 nan 8.290 nan 0.000 0.502 169 L N 1.057 122.268 121.223 -0.021 0.000 2.322 169 L HA 0.495 4.868 4.340 0.055 0.000 0.281 169 L C -1.605 175.299 176.870 0.057 0.000 1.014 169 L CA -2.450 52.422 54.840 0.052 0.000 0.815 169 L CB 1.959 44.096 42.059 0.130 0.000 1.247 169 L HN -0.046 nan 8.230 nan 0.000 0.421 170 P HA 0.036 nan 4.420 nan 0.000 0.268 170 P C -0.137 177.204 177.300 0.068 0.000 1.204 170 P CA -0.078 63.057 63.100 0.058 0.000 0.768 170 P CB 0.808 32.543 31.700 0.059 0.000 0.842 171 E N 2.005 122.233 120.200 0.046 0.000 2.333 171 E HA -0.198 4.186 4.350 0.055 0.000 0.198 171 E C 1.551 178.176 176.600 0.042 0.000 1.007 171 E CA 0.947 57.372 56.400 0.041 0.000 0.845 171 E CB -0.019 29.697 29.700 0.028 0.000 0.766 171 E HN 0.683 nan 8.360 nan 0.000 0.507 172 E N 1.227 121.454 120.200 0.046 0.000 2.268 172 E HA -0.189 4.194 4.350 0.055 0.000 0.195 172 E C 0.926 177.556 176.600 0.051 0.000 0.995 172 E CA 0.984 57.409 56.400 0.042 0.000 0.836 172 E CB -0.003 29.720 29.700 0.039 0.000 0.763 172 E HN 0.114 nan 8.360 nan 0.000 0.491 173 D N 0.799 121.241 120.400 0.071 0.000 2.355 173 D HA 0.067 4.740 4.640 0.055 0.000 0.218 173 D C 1.809 178.123 176.300 0.023 0.000 1.004 173 D CA 0.217 54.258 54.000 0.068 0.000 0.880 173 D CB 0.040 40.913 40.800 0.122 0.000 0.911 173 D HN 0.322 nan 8.370 nan 0.000 0.528 174 I N 1.472 122.059 120.570 0.028 0.000 2.127 174 I HA -0.227 3.976 4.170 0.055 0.000 0.241 174 I C -0.556 175.571 176.117 0.017 0.000 1.075 174 I CA 1.284 62.591 61.300 0.013 0.000 1.334 174 I CB -1.351 36.659 38.000 0.018 0.000 1.040 174 I HN -0.007 nan 8.210 nan 0.000 0.405 175 P HA -0.223 nan 4.420 nan 0.000 0.216 175 P C 1.477 178.833 177.300 0.093 0.000 1.153 175 P CA 1.676 64.808 63.100 0.053 0.000 0.858 175 P CB -0.064 31.662 31.700 0.043 0.000 0.789 176 H N -0.476 118.584 119.070 -0.015 0.000 2.299 176 H HA -0.047 4.543 4.556 0.056 0.000 0.302 176 H C 1.818 177.139 175.328 -0.011 0.000 1.078 176 H CA 1.514 57.558 56.048 -0.007 0.000 1.323 176 H CB -1.058 28.672 29.762 -0.055 0.000 1.381 176 H HN -0.065 nan 8.280 nan 0.000 0.498 177 L N -0.096 121.021 121.223 -0.176 0.000 2.012 177 L HA -0.174 4.199 4.340 0.055 0.000 0.210 177 L C 2.565 179.331 176.870 -0.174 0.000 1.073 177 L CA 1.768 56.445 54.840 -0.273 0.000 0.748 177 L CB -0.495 41.416 42.059 -0.246 0.000 0.891 177 L HN 0.207 nan 8.230 nan 0.000 0.431 178 K N -0.153 120.198 120.400 -0.083 0.000 2.097 178 K HA -0.245 4.108 4.320 0.055 0.000 0.206 178 K C 2.120 178.696 176.600 -0.039 0.000 1.049 178 K CA 1.495 57.749 56.287 -0.055 0.000 0.933 178 K CB -0.557 31.934 32.500 -0.015 0.000 0.717 178 K HN 0.255 nan 8.250 nan 0.000 0.442 179 Y N 0.650 120.886 120.300 -0.106 0.000 2.181 179 Y HA -0.136 4.447 4.550 0.056 0.000 0.288 179 Y C 1.515 177.345 175.900 -0.116 0.000 1.146 179 Y CA 1.708 59.755 58.100 -0.087 0.000 1.164 179 Y CB -0.174 38.243 38.460 -0.071 0.000 0.982 179 Y HN 0.007 nan 8.280 nan 0.000 0.515 180 L N -0.242 120.793 121.223 -0.313 0.000 2.046 180 L HA -0.217 4.156 4.340 0.055 0.000 0.208 180 L C 2.618 179.316 176.870 -0.287 0.000 1.077 180 L CA 1.980 56.592 54.840 -0.380 0.000 0.747 180 L CB -1.230 40.627 42.059 -0.337 0.000 0.896 180 L HN 0.394 nan 8.230 nan 0.000 0.432 181 T N -3.846 110.587 114.554 -0.201 0.000 2.746 181 T HA -0.178 4.206 4.350 0.055 0.000 0.267 181 T C 1.494 176.163 174.700 -0.051 0.000 1.039 181 T CA 1.307 63.346 62.100 -0.102 0.000 1.142 181 T CB -0.410 68.397 68.868 -0.101 0.000 0.866 181 T HN 0.171 nan 8.240 nan 0.000 0.444 182 D N 1.289 121.624 120.400 -0.107 0.000 2.149 182 D HA -0.086 4.587 4.640 0.055 0.000 0.198 182 D C 2.431 178.684 176.300 -0.077 0.000 0.990 182 D CA 0.946 54.905 54.000 -0.069 0.000 0.839 182 D CB -0.289 40.457 40.800 -0.089 0.000 0.948 182 D HN 0.348 nan 8.370 nan 0.000 0.460 183 Q N -0.544 119.121 119.800 -0.225 0.000 2.291 183 Q HA 0.032 4.405 4.340 0.055 0.000 0.205 183 Q C 2.113 178.133 176.000 0.033 0.000 0.970 183 Q CA 0.578 56.271 55.803 -0.184 0.000 0.876 183 Q CB -0.199 28.313 28.738 -0.375 0.000 0.935 183 Q HN 0.452 nan 8.270 nan 0.000 0.455 184 M N -0.354 119.324 119.600 0.130 0.000 2.388 184 M HA -0.057 4.457 4.480 0.055 0.000 0.265 184 M C 1.829 178.500 176.300 0.618 0.000 1.088 184 M CA 1.541 57.125 55.300 0.474 0.000 1.134 184 M CB 0.077 32.962 32.600 0.474 0.000 1.384 184 M HN 0.237 nan 8.290 nan 0.000 0.447 185 T N -2.176 112.599 114.554 0.369 0.000 3.046 185 T HA 0.169 4.552 4.350 0.055 0.000 0.242 185 T C 1.066 175.936 174.700 0.284 0.000 1.018 185 T CA -0.065 62.222 62.100 0.312 0.000 1.131 185 T CB 0.121 69.120 68.868 0.217 0.000 0.904 185 T HN 0.245 nan 8.240 nan 0.000 0.459 186 R N 2.380 123.001 120.500 0.202 0.000 2.653 186 R HA 0.332 4.706 4.340 0.055 0.000 0.269 186 R C -2.950 173.400 176.300 0.084 0.000 1.603 186 R CA -1.762 54.452 56.100 0.190 0.000 1.671 186 R CB 1.230 31.619 30.300 0.150 0.000 1.300 186 R HN 0.377 nan 8.270 nan 0.000 0.668 187 P HA -0.063 nan 4.420 nan 0.000 0.264 187 P C -0.397 176.884 177.300 -0.031 0.000 1.183 187 P CA 0.330 63.405 63.100 -0.042 0.000 0.763 187 P CB 0.865 32.507 31.700 -0.096 0.000 0.807 188 D N 1.268 121.664 120.400 -0.008 0.000 2.349 188 D HA 0.135 4.808 4.640 0.055 0.000 0.214 188 D C 1.432 177.742 176.300 0.017 0.000 1.063 188 D CA 0.251 54.265 54.000 0.023 0.000 0.847 188 D CB -0.320 40.518 40.800 0.064 0.000 0.933 188 D HN 0.610 nan 8.370 nan 0.000 0.513 189 G N 0.430 109.227 108.800 -0.004 0.000 2.234 189 G HA2 -0.376 3.618 3.960 0.055 0.000 0.235 189 G HA3 -0.376 3.618 3.960 0.055 0.000 0.235 189 G C 1.310 176.225 174.900 0.024 0.000 0.997 189 G CA 0.661 45.760 45.100 -0.002 0.000 0.623 189 G HN 0.676 nan 8.290 nan 0.000 0.514 190 S N 0.011 115.744 115.700 0.056 0.000 2.469 190 S HA 0.316 4.819 4.470 0.055 0.000 0.238 190 S C 1.032 175.680 174.600 0.079 0.000 0.998 190 S CA 1.661 59.913 58.200 0.087 0.000 0.957 190 S CB -0.437 62.863 63.200 0.165 0.000 0.764 190 S HN 1.788 nan 8.310 nan 0.000 0.514 191 M N -0.366 119.262 119.600 0.046 0.000 2.523 191 M HA 0.412 4.925 4.480 0.055 0.000 0.287 191 M C -0.768 175.533 176.300 0.003 0.000 1.160 191 M CA -0.817 54.498 55.300 0.026 0.000 0.902 191 M CB 1.198 33.822 32.600 0.039 0.000 1.752 191 M HN 0.035 nan 8.290 nan 0.000 0.504 192 T N -0.861 113.700 114.554 0.012 0.000 2.766 192 T HA 0.294 4.678 4.350 0.055 0.000 0.295 192 T C 0.574 175.303 174.700 0.049 0.000 1.024 192 T CA -0.209 61.917 62.100 0.043 0.000 1.018 192 T CB 0.846 69.745 68.868 0.053 0.000 1.002 192 T HN 0.670 nan 8.240 nan 0.000 0.532 193 F N 1.469 121.422 119.950 0.004 0.000 2.134 193 F HA 0.043 4.603 4.527 0.056 0.000 0.299 193 F C 2.514 178.277 175.800 -0.062 0.000 1.097 193 F CA 1.573 59.578 58.000 0.008 0.000 1.264 193 F CB -1.006 38.044 39.000 0.083 0.000 1.001 193 F HN 0.750 nan 8.300 nan 0.000 0.479 194 A N 0.324 123.160 122.820 0.027 0.000 1.873 194 A HA -0.272 4.081 4.320 0.055 0.000 0.218 194 A C 2.115 179.579 177.584 -0.199 0.000 1.193 194 A CA 2.173 54.161 52.037 -0.083 0.000 0.629 194 A CB -1.093 17.925 19.000 0.029 0.000 0.826 194 A HN 0.565 nan 8.150 nan 0.000 0.447 195 E N -0.524 119.603 120.200 -0.122 0.000 2.051 195 E HA -0.104 4.279 4.350 0.055 0.000 0.192 195 E C 2.311 178.813 176.600 -0.163 0.000 0.991 195 E CA 1.107 57.447 56.400 -0.100 0.000 0.799 195 E CB -0.305 29.373 29.700 -0.037 0.000 0.748 195 E HN 0.626 nan 8.360 nan 0.000 0.449 196 A N 1.336 124.012 122.820 -0.240 0.000 1.933 196 A HA -0.223 4.130 4.320 0.055 0.000 0.218 196 A C 2.035 179.382 177.584 -0.395 0.000 1.175 196 A CA 1.494 53.359 52.037 -0.286 0.000 0.628 196 A CB -0.334 18.480 19.000 -0.311 0.000 0.814 196 A HN 0.058 nan 8.150 nan 0.000 0.444 197 K N -0.202 119.821 120.400 -0.628 0.000 2.026 197 K HA -0.206 4.147 4.320 0.055 0.000 0.208 197 K C 2.102 178.364 176.600 -0.563 0.000 1.048 197 K CA 1.652 57.485 56.287 -0.756 0.000 0.929 197 K CB -0.205 31.672 32.500 -1.039 0.000 0.713 197 K HN 0.627 nan 8.250 nan 0.000 0.439 198 E N -0.021 119.978 120.200 -0.334 0.000 2.085 198 E HA -0.222 4.161 4.350 0.055 0.000 0.194 198 E C 1.724 178.308 176.600 -0.027 0.000 0.994 198 E CA 1.250 57.580 56.400 -0.116 0.000 0.801 198 E CB -0.144 29.522 29.700 -0.056 0.000 0.743 198 E HN 0.419 nan 8.360 nan 0.000 0.453 199 A N 0.832 123.622 122.820 -0.049 0.000 1.930 199 A HA -0.137 4.216 4.320 0.055 0.000 0.217 199 A C 2.114 179.749 177.584 0.085 0.000 1.175 199 A CA 1.149 53.215 52.037 0.050 0.000 0.627 199 A CB -0.586 18.440 19.000 0.044 0.000 0.815 199 A HN 0.382 nan 8.150 nan 0.000 0.443 200 L N -1.424 119.777 121.223 -0.037 0.000 2.017 200 L HA -0.140 4.233 4.340 0.055 0.000 0.208 200 L C 2.292 179.312 176.870 0.249 0.000 1.073 200 L CA 1.881 56.739 54.840 0.030 0.000 0.745 200 L CB -0.812 41.183 42.059 -0.106 0.000 0.894 200 L HN 0.466 nan 8.230 nan 0.000 0.432 201 Y N -0.327 120.024 120.300 0.086 0.000 2.224 201 Y HA -0.215 4.369 4.550 0.055 0.000 0.289 201 Y C 2.553 178.502 175.900 0.081 0.000 1.146 201 Y CA 1.198 59.343 58.100 0.076 0.000 1.182 201 Y CB -1.085 37.393 38.460 0.030 0.000 0.983 201 Y HN 0.415 nan 8.280 nan 0.000 0.524 202 D N -1.141 119.411 120.400 0.254 0.000 2.178 202 D HA -0.247 4.426 4.640 0.055 0.000 0.201 202 D C 2.102 178.515 176.300 0.187 0.000 0.980 202 D CA 0.989 55.095 54.000 0.177 0.000 0.842 202 D CB -0.312 40.580 40.800 0.152 0.000 0.948 202 D HN 0.347 nan 8.370 nan 0.000 0.472 203 Y N 0.387 120.764 120.300 0.127 0.000 2.184 203 Y HA 0.024 4.608 4.550 0.056 0.000 0.290 203 Y C 1.833 177.788 175.900 0.092 0.000 1.129 203 Y CA 1.288 59.459 58.100 0.118 0.000 1.144 203 Y CB -0.221 38.333 38.460 0.156 0.000 0.995 203 Y HN -0.012 nan 8.280 nan 0.000 0.513 204 L N -0.405 120.878 121.223 0.100 0.000 2.109 204 L HA -0.170 4.203 4.340 0.055 0.000 0.207 204 L C 2.383 179.211 176.870 -0.070 0.000 1.086 204 L CA 1.020 55.850 54.840 -0.017 0.000 0.760 204 L CB -0.548 41.601 42.059 0.151 0.000 0.910 204 L HN 0.263 nan 8.230 nan 0.000 0.437 205 I N 0.236 120.791 120.570 -0.026 0.000 2.074 205 I HA -0.309 3.894 4.170 0.055 0.000 0.238 205 I C -0.270 175.807 176.117 -0.068 0.000 1.037 205 I CA 2.031 63.304 61.300 -0.046 0.000 1.301 205 I CB -1.420 36.567 38.000 -0.022 0.000 1.016 205 I HN 0.212 nan 8.210 nan 0.000 0.400 206 P HA -0.135 nan 4.420 nan 0.000 0.217 206 P C 1.800 179.040 177.300 -0.100 0.000 1.150 206 P CA 1.510 64.561 63.100 -0.082 0.000 0.832 206 P CB -0.036 31.614 31.700 -0.084 0.000 0.787 207 I N -1.379 119.101 120.570 -0.150 0.000 2.226 207 I HA -0.217 3.986 4.170 0.055 0.000 0.245 207 I C 2.261 178.323 176.117 -0.092 0.000 1.100 207 I CA 1.428 62.640 61.300 -0.146 0.000 1.374 207 I CB -0.572 37.290 38.000 -0.229 0.000 1.057 207 I HN -0.106 nan 8.210 nan 0.000 0.413 208 I N 0.717 121.239 120.570 -0.079 0.000 2.252 208 I HA -0.277 3.927 4.170 0.055 0.000 0.245 208 I C 2.652 178.741 176.117 -0.047 0.000 1.102 208 I CA 1.400 62.668 61.300 -0.053 0.000 1.385 208 I CB -0.302 37.670 38.000 -0.048 0.000 1.064 208 I HN 0.250 nan 8.210 nan 0.000 0.414 209 E N 1.692 121.862 120.200 -0.050 0.000 2.058 209 E HA -0.330 4.053 4.350 0.055 0.000 0.194 209 E C 2.069 178.646 176.600 -0.038 0.000 0.997 209 E CA 2.115 58.490 56.400 -0.041 0.000 0.801 209 E CB -0.247 29.429 29.700 -0.041 0.000 0.746 209 E HN 0.607 nan 8.360 nan 0.000 0.450 210 Q N -0.589 119.185 119.800 -0.045 0.000 2.297 210 Q HA -0.059 4.314 4.340 0.055 0.000 0.204 210 Q C 1.998 177.976 176.000 -0.036 0.000 0.962 210 Q CA 1.242 57.022 55.803 -0.040 0.000 0.879 210 Q CB -0.041 28.671 28.738 -0.044 0.000 0.947 210 Q HN 0.061 nan 8.270 nan 0.000 0.462 211 R N 0.090 120.567 120.500 -0.039 0.000 2.127 211 R HA 0.191 4.564 4.340 0.055 0.000 0.217 211 R C 1.982 178.265 176.300 -0.028 0.000 1.074 211 R CA 1.016 57.096 56.100 -0.034 0.000 0.991 211 R CB 0.155 30.433 30.300 -0.037 0.000 0.895 211 R HN 0.277 nan 8.270 nan 0.000 0.450 212 R N -0.401 120.083 120.500 -0.026 0.000 2.115 212 R HA -0.035 4.338 4.340 0.055 0.000 0.226 212 R C 2.045 178.333 176.300 -0.020 0.000 1.100 212 R CA 0.825 56.912 56.100 -0.022 0.000 0.980 212 R CB -0.078 30.210 30.300 -0.021 0.000 0.875 212 R HN 0.245 nan 8.270 nan 0.000 0.445 213 Q N 1.184 120.971 119.800 -0.022 0.000 2.020 213 Q HA -0.089 4.284 4.340 0.055 0.000 0.198 213 Q C 0.500 176.488 176.000 -0.019 0.000 0.974 213 Q CA 1.249 57.039 55.803 -0.020 0.000 0.829 213 Q CB 0.301 29.026 28.738 -0.022 0.000 0.894 213 Q HN -0.005 nan 8.270 nan 0.000 0.433 214 K N 1.668 122.055 120.400 -0.021 0.000 2.606 214 K HA 0.270 4.623 4.320 0.055 0.000 0.196 214 K C -2.498 174.089 176.600 -0.022 0.000 1.048 214 K CA -1.839 54.436 56.287 -0.020 0.000 1.017 214 K CB 1.089 33.577 32.500 -0.020 0.000 1.413 214 K HN -0.014 nan 8.250 nan 0.000 0.568 215 P HA 0.028 nan 4.420 nan 0.000 0.263 215 P C -0.188 177.099 177.300 -0.022 0.000 1.195 215 P CA 0.237 63.324 63.100 -0.022 0.000 0.762 215 P CB 1.455 33.144 31.700 -0.019 0.000 0.799 216 G N 1.765 110.550 108.800 -0.025 0.000 3.122 216 G HA2 0.461 4.454 3.960 0.055 0.000 0.180 216 G HA3 0.461 4.454 3.960 0.055 0.000 0.180 216 G C 0.553 175.437 174.900 -0.028 0.000 1.279 216 G CA -0.038 45.046 45.100 -0.026 0.000 0.987 216 G HN 0.460 nan 8.290 nan 0.000 0.589 217 T N -1.545 112.990 114.554 -0.031 0.000 3.054 217 T HA 0.174 4.558 4.350 0.055 0.000 0.255 217 T C 0.406 175.080 174.700 -0.043 0.000 1.035 217 T CA 0.476 62.556 62.100 -0.033 0.000 0.941 217 T CB -0.304 68.546 68.868 -0.030 0.000 1.026 217 T HN 0.558 nan 8.240 nan 0.000 0.533 218 D N 0.958 121.329 120.400 -0.049 0.000 2.358 218 D HA 0.345 5.018 4.640 0.055 0.000 0.244 218 D C 1.473 177.731 176.300 -0.071 0.000 1.163 218 D CA -0.050 53.908 54.000 -0.068 0.000 0.945 218 D CB 1.513 42.270 40.800 -0.072 0.000 1.152 218 D HN 0.106 nan 8.370 nan 0.000 0.451 219 A N 1.295 124.054 122.820 -0.101 0.000 1.883 219 A HA -0.179 4.174 4.320 0.055 0.000 0.217 219 A C 2.269 179.819 177.584 -0.058 0.000 1.186 219 A CA 1.242 53.225 52.037 -0.090 0.000 0.624 219 A CB -0.608 18.301 19.000 -0.151 0.000 0.822 219 A HN 0.639 nan 8.150 nan 0.000 0.444 220 I N 0.210 120.742 120.570 -0.063 0.000 2.179 220 I HA -0.180 4.023 4.170 0.055 0.000 0.242 220 I C 2.601 178.701 176.117 -0.028 0.000 1.088 220 I CA 1.834 63.114 61.300 -0.034 0.000 1.357 220 I CB -1.734 36.246 38.000 -0.034 0.000 1.051 220 I HN 0.229 nan 8.210 nan 0.000 0.409 221 S N 1.019 116.699 115.700 -0.035 0.000 2.368 221 S HA -0.095 4.408 4.470 0.055 0.000 0.225 221 S C 2.053 176.640 174.600 -0.022 0.000 1.030 221 S CA 0.980 59.163 58.200 -0.029 0.000 0.999 221 S CB -0.143 63.038 63.200 -0.031 0.000 0.844 221 S HN 0.268 nan 8.310 nan 0.000 0.459 222 I N 1.325 121.881 120.570 -0.023 0.000 2.179 222 I HA -0.107 4.096 4.170 0.055 0.000 0.242 222 I C 2.311 178.425 176.117 -0.005 0.000 1.088 222 I CA 1.117 62.407 61.300 -0.017 0.000 1.357 222 I CB -1.590 36.398 38.000 -0.019 0.000 1.051 222 I HN 0.162 nan 8.210 nan 0.000 0.409 223 V N 1.386 121.301 119.914 0.001 0.000 2.270 223 V HA -0.223 3.930 4.120 0.055 0.000 0.245 223 V C 2.862 178.967 176.094 0.017 0.000 1.043 223 V CA 1.806 64.118 62.300 0.020 0.000 1.014 223 V CB -1.155 30.686 31.823 0.030 0.000 0.645 223 V HN 0.453 nan 8.190 nan 0.000 0.447 224 A N 0.436 123.259 122.820 0.004 0.000 1.940 224 A HA -0.265 4.088 4.320 0.055 0.000 0.219 224 A C 1.831 179.413 177.584 -0.003 0.000 1.176 224 A CA 2.465 54.501 52.037 -0.002 0.000 0.631 224 A CB -0.750 18.241 19.000 -0.014 0.000 0.814 224 A HN 0.721 nan 8.150 nan 0.000 0.446 225 N N -0.763 117.933 118.700 -0.006 0.000 2.270 225 N HA 0.287 5.061 4.740 0.055 0.000 0.198 225 N C 0.807 176.313 175.510 -0.008 0.000 1.117 225 N CA 0.244 53.288 53.050 -0.009 0.000 0.845 225 N CB 0.429 38.908 38.487 -0.013 0.000 0.980 225 N HN 0.453 nan 8.380 nan 0.000 0.486 226 G N 0.056 108.855 108.800 -0.002 0.000 2.616 226 G HA2 0.294 4.287 3.960 0.055 0.000 0.268 226 G HA3 0.294 4.287 3.960 0.055 0.000 0.268 226 G C -0.464 174.429 174.900 -0.013 0.000 1.213 226 G CA -0.315 44.781 45.100 -0.006 0.000 0.926 226 G HN 0.113 nan 8.290 nan 0.000 0.523 227 Q N -1.458 118.325 119.800 -0.030 0.000 2.377 227 Q HA 0.492 4.865 4.340 0.055 0.000 0.271 227 Q C -0.819 175.127 176.000 -0.091 0.000 1.077 227 Q CA -0.973 54.800 55.803 -0.050 0.000 0.820 227 Q CB 2.812 31.522 28.738 -0.047 0.000 1.347 227 Q HN 0.529 nan 8.270 nan 0.000 0.444 228 V N -0.181 119.648 119.914 -0.141 0.000 2.334 228 V HA 0.384 4.537 4.120 0.055 0.000 0.281 228 V C -0.068 175.897 176.094 -0.215 0.000 1.016 228 V CA -0.607 61.533 62.300 -0.266 0.000 0.832 228 V CB 0.773 32.280 31.823 -0.526 0.000 0.999 228 V HN 0.979 nan 8.190 nan 0.000 0.439 229 N N 3.789 122.384 118.700 -0.175 0.000 2.714 229 N HA -0.246 4.527 4.740 0.055 0.000 0.252 229 N C 1.216 176.670 175.510 -0.092 0.000 1.014 229 N CA 0.733 53.708 53.050 -0.125 0.000 0.735 229 N CB -0.981 37.425 38.487 -0.135 0.000 0.924 229 N HN 1.727 nan 8.380 nan 0.000 0.540 230 G N -0.496 108.257 108.800 -0.078 0.000 2.268 230 G HA2 -0.346 3.647 3.960 0.055 0.000 0.240 230 G HA3 -0.346 3.647 3.960 0.055 0.000 0.240 230 G C 0.066 174.936 174.900 -0.051 0.000 1.010 230 G CA 0.658 45.724 45.100 -0.057 0.000 0.618 230 G HN 0.698 nan 8.290 nan 0.000 0.516 231 R N 0.227 120.690 120.500 -0.062 0.000 2.711 231 R HA 0.727 5.100 4.340 0.055 0.000 0.284 231 R C -3.195 173.080 176.300 -0.042 0.000 0.968 231 R CA -2.461 53.612 56.100 -0.045 0.000 0.924 231 R CB 0.592 30.869 30.300 -0.039 0.000 1.162 231 R HN 0.073 nan 8.270 nan 0.000 0.465 232 P HA -0.032 nan 4.420 nan 0.000 0.263 232 P C -0.285 177.016 177.300 0.002 0.000 1.195 232 P CA 0.029 63.121 63.100 -0.013 0.000 0.762 232 P CB 0.422 32.117 31.700 -0.009 0.000 0.799 233 I N 3.028 123.606 120.570 0.013 0.000 2.779 233 I HA 0.089 4.293 4.170 0.055 0.000 0.285 233 I C 0.801 176.947 176.117 0.048 0.000 1.134 233 I CA 0.039 61.374 61.300 0.058 0.000 1.398 233 I CB 0.868 38.917 38.000 0.082 0.000 1.404 233 I HN 0.384 nan 8.210 nan 0.000 0.587 234 T N 2.192 116.784 114.554 0.064 0.000 2.824 234 T HA 0.217 4.600 4.350 0.055 0.000 0.277 234 T C 1.005 175.708 174.700 0.006 0.000 0.975 234 T CA -0.476 61.640 62.100 0.027 0.000 0.966 234 T CB 1.477 70.359 68.868 0.024 0.000 1.054 234 T HN 0.644 nan 8.240 nan 0.000 0.533 235 S N 0.021 115.712 115.700 -0.016 0.000 2.368 235 S HA -0.100 4.404 4.470 0.055 0.000 0.224 235 S C 1.685 176.244 174.600 -0.068 0.000 1.029 235 S CA 1.490 59.668 58.200 -0.037 0.000 0.988 235 S CB -0.614 62.562 63.200 -0.041 0.000 0.838 235 S HN 0.943 nan 8.310 nan 0.000 0.462 236 D N 0.793 121.147 120.400 -0.077 0.000 2.144 236 D HA -0.081 4.592 4.640 0.055 0.000 0.200 236 D C 1.945 178.164 176.300 -0.136 0.000 0.978 236 D CA 1.018 54.940 54.000 -0.131 0.000 0.833 236 D CB 0.010 40.745 40.800 -0.108 0.000 0.961 236 D HN 0.414 nan 8.370 nan 0.000 0.470 237 E N -0.175 119.985 120.200 -0.067 0.000 2.072 237 E HA -0.130 4.254 4.350 0.055 0.000 0.191 237 E C 2.113 178.695 176.600 -0.030 0.000 0.985 237 E CA 0.889 57.256 56.400 -0.056 0.000 0.801 237 E CB -0.123 29.624 29.700 0.078 0.000 0.750 237 E HN 0.344 nan 8.360 nan 0.000 0.452 238 A N 1.748 124.564 122.820 -0.007 0.000 1.902 238 A HA -0.256 4.098 4.320 0.055 0.000 0.217 238 A C 2.064 179.631 177.584 -0.028 0.000 1.181 238 A CA 1.795 53.834 52.037 0.004 0.000 0.623 238 A CB -0.418 18.581 19.000 -0.001 0.000 0.818 238 A HN 0.113 nan 8.150 nan 0.000 0.443 239 K N -0.297 120.045 120.400 -0.097 0.000 2.026 239 K HA -0.168 4.186 4.320 0.055 0.000 0.208 239 K C 2.189 178.718 176.600 -0.119 0.000 1.048 239 K CA 1.524 57.715 56.287 -0.161 0.000 0.929 239 K CB -0.215 32.071 32.500 -0.357 0.000 0.713 239 K HN 0.437 nan 8.250 nan 0.000 0.439 240 R N 0.093 120.506 120.500 -0.145 0.000 2.120 240 R HA -0.087 4.286 4.340 0.055 0.000 0.234 240 R C 2.450 178.827 176.300 0.128 0.000 1.123 240 R CA 1.751 57.887 56.100 0.060 0.000 0.975 240 R CB -0.264 30.009 30.300 -0.045 0.000 0.866 240 R HN 0.358 nan 8.270 nan 0.000 0.446 241 M N -0.048 119.576 119.600 0.039 0.000 2.156 241 M HA -0.144 4.369 4.480 0.055 0.000 0.264 241 M C 1.907 178.233 176.300 0.044 0.000 1.067 241 M CA 1.518 56.848 55.300 0.051 0.000 1.131 241 M CB 0.018 32.662 32.600 0.072 0.000 1.368 241 M HN 0.227 nan 8.290 nan 0.000 0.416 242 C N 0.562 119.894 119.300 0.053 0.000 2.419 242 C HA -0.056 4.437 4.460 0.055 0.000 0.281 242 C C 2.686 177.688 174.990 0.020 0.000 1.336 242 C CA 0.968 60.025 59.018 0.065 0.000 1.770 242 C CB -1.969 25.819 27.740 0.080 0.000 1.929 242 C HN 0.815 nan 8.230 nan 0.000 0.509 243 G N 0.241 109.032 108.800 -0.015 0.000 2.421 243 G HA2 0.045 4.038 3.960 0.055 0.000 0.217 243 G HA3 0.045 4.038 3.960 0.055 0.000 0.217 243 G C 1.838 176.227 174.900 -0.853 0.000 1.143 243 G CA 0.904 45.795 45.100 -0.348 0.000 0.784 243 G HN 0.589 nan 8.290 nan 0.000 0.541 244 A N 0.685 123.191 122.820 -0.524 0.000 1.898 244 A HA 0.145 4.499 4.320 0.055 0.000 0.216 244 A C 2.406 179.874 177.584 -0.193 0.000 1.181 244 A CA 1.090 52.909 52.037 -0.364 0.000 0.620 244 A CB -0.379 18.592 19.000 -0.048 0.000 0.819 244 A HN 0.334 nan 8.150 nan 0.000 0.442 245 L N -0.617 120.568 121.223 -0.063 0.000 2.056 245 L HA -0.143 4.230 4.340 0.055 0.000 0.207 245 L C 2.546 179.396 176.870 -0.034 0.000 1.078 245 L CA 0.579 55.462 54.840 0.073 0.000 0.749 245 L CB -0.523 41.671 42.059 0.225 0.000 0.901 245 L HN 0.306 nan 8.230 nan 0.000 0.433 246 L N -0.306 120.879 121.223 -0.062 0.000 1.994 246 L HA -0.231 4.143 4.340 0.055 0.000 0.208 246 L C 2.609 179.233 176.870 -0.409 0.000 1.071 246 L CA 1.727 56.429 54.840 -0.230 0.000 0.745 246 L CB -0.872 41.138 42.059 -0.082 0.000 0.892 246 L HN 0.280 nan 8.230 nan 0.000 0.431 247 L N 0.139 121.151 121.223 -0.352 0.000 2.042 247 L HA -0.117 4.256 4.340 0.055 0.000 0.210 247 L C 2.346 179.106 176.870 -0.183 0.000 1.076 247 L CA 2.159 56.853 54.840 -0.244 0.000 0.749 247 L CB -1.097 40.823 42.059 -0.232 0.000 0.893 247 L HN 0.227 nan 8.230 nan 0.000 0.432 248 G N -1.306 107.376 108.800 -0.197 0.000 2.414 248 G HA2 -0.161 3.833 3.960 0.055 0.000 0.215 248 G HA3 -0.161 3.833 3.960 0.055 0.000 0.215 248 G C 1.334 176.093 174.900 -0.235 0.000 1.188 248 G CA 0.427 45.446 45.100 -0.135 0.000 0.783 248 G HN 0.565 nan 8.290 nan 0.000 0.537 249 G N -0.533 107.956 108.800 -0.518 0.000 3.262 249 G HA2 0.315 4.309 3.960 0.055 0.000 0.228 249 G HA3 0.315 4.309 3.960 0.055 0.000 0.228 249 G C 1.047 175.568 174.900 -0.631 0.000 1.197 249 G CA -0.024 44.714 45.100 -0.603 0.000 0.819 249 G HN 0.312 nan 8.290 nan 0.000 0.531 250 L N -1.270 119.660 121.223 -0.489 0.000 2.685 250 L HA 0.390 4.763 4.340 0.055 0.000 0.235 250 L C 1.577 178.354 176.870 -0.154 0.000 1.070 250 L CA 0.825 55.477 54.840 -0.313 0.000 0.888 250 L CB 1.015 42.883 42.059 -0.318 0.000 1.203 250 L HN 0.116 nan 8.230 nan 0.000 0.499 251 D N -2.323 118.009 120.400 -0.113 0.000 2.469 251 D HA -0.027 4.647 4.640 0.055 0.000 0.240 251 D C 1.902 178.209 176.300 0.013 0.000 1.087 251 D CA 1.243 55.222 54.000 -0.035 0.000 0.876 251 D CB 0.512 41.309 40.800 -0.004 0.000 1.160 251 D HN 0.239 nan 8.370 nan 0.000 0.497 252 T N -1.511 113.052 114.554 0.015 0.000 2.735 252 T HA -0.039 4.345 4.350 0.055 0.000 0.256 252 T C 2.099 176.869 174.700 0.117 0.000 1.042 252 T CA 1.180 63.317 62.100 0.062 0.000 1.147 252 T CB -0.856 68.040 68.868 0.047 0.000 0.865 252 T HN -0.081 nan 8.240 nan 0.000 0.421 253 V N 1.850 121.823 119.914 0.099 0.000 2.343 253 V HA -0.160 3.993 4.120 0.055 0.000 0.247 253 V C 2.932 179.139 176.094 0.188 0.000 1.051 253 V CA 1.327 63.729 62.300 0.170 0.000 1.036 253 V CB -0.915 30.975 31.823 0.112 0.000 0.654 253 V HN 0.364 nan 8.190 nan 0.000 0.451 254 V N 0.849 120.817 119.914 0.090 0.000 2.220 254 V HA -0.347 3.807 4.120 0.055 0.000 0.250 254 V C 2.315 178.453 176.094 0.075 0.000 1.056 254 V CA 2.603 64.936 62.300 0.055 0.000 1.016 254 V CB -0.865 30.957 31.823 -0.003 0.000 0.639 254 V HN 0.613 nan 8.190 nan 0.000 0.446 255 N N -0.767 117.977 118.700 0.073 0.000 2.188 255 N HA -0.153 4.620 4.740 0.055 0.000 0.184 255 N C 1.787 177.358 175.510 0.102 0.000 1.018 255 N CA 1.674 54.733 53.050 0.015 0.000 0.858 255 N CB -0.375 38.144 38.487 0.052 0.000 0.989 255 N HN 0.574 nan 8.380 nan 0.000 0.426 256 F N 2.146 122.188 119.950 0.154 0.000 2.134 256 F HA -0.064 4.492 4.527 0.049 0.000 0.299 256 F C 2.152 178.049 175.800 0.160 0.000 1.097 256 F CA 0.932 59.069 58.000 0.229 0.000 1.264 256 F CB -0.195 38.881 39.000 0.126 0.000 1.001 256 F HN -0.090 nan 8.300 nan 0.000 0.479 257 L N -0.640 120.665 121.223 0.137 0.000 2.079 257 L HA -0.254 4.120 4.340 0.055 0.000 0.210 257 L C 2.516 179.401 176.870 0.025 0.000 1.081 257 L CA 1.398 56.307 54.840 0.116 0.000 0.752 257 L CB -0.888 41.399 42.059 0.381 0.000 0.896 257 L HN 0.109 nan 8.230 nan 0.000 0.433 258 S N -0.680 115.036 115.700 0.026 0.000 2.383 258 S HA -0.083 4.420 4.470 0.055 0.000 0.227 258 S C 1.751 176.136 174.600 -0.358 0.000 1.026 258 S CA 1.036 59.183 58.200 -0.088 0.000 0.981 258 S CB -0.229 62.879 63.200 -0.154 0.000 0.818 258 S HN 0.222 nan 8.310 nan 0.000 0.472 259 F N 2.164 121.883 119.950 -0.384 0.000 2.134 259 F HA -0.069 4.495 4.527 0.062 0.000 0.299 259 F C 2.733 177.941 175.800 -0.986 0.000 1.097 259 F CA 0.910 58.531 58.000 -0.631 0.000 1.264 259 F CB -0.852 37.802 39.000 -0.577 0.000 1.001 259 F HN 0.102 nan 8.300 nan 0.000 0.479 260 S N -0.451 114.811 115.700 -0.730 0.000 2.368 260 S HA -0.197 4.306 4.470 0.055 0.000 0.224 260 S C 1.966 176.339 174.600 -0.379 0.000 1.029 260 S CA 1.226 59.054 58.200 -0.619 0.000 0.988 260 S CB -0.362 62.513 63.200 -0.542 0.000 0.838 260 S HN 0.242 nan 8.310 nan 0.000 0.462 261 M N 1.862 121.174 119.600 -0.480 0.000 2.200 261 M HA 0.034 4.547 4.480 0.055 0.000 0.265 261 M C 1.911 178.001 176.300 -0.350 0.000 1.066 261 M CA 1.285 56.233 55.300 -0.585 0.000 1.127 261 M CB -0.444 31.343 32.600 -1.354 0.000 1.379 261 M HN 0.309 nan 8.290 nan 0.000 0.420 262 E N -0.998 119.015 120.200 -0.312 0.000 2.058 262 E HA -0.263 4.120 4.350 0.055 0.000 0.194 262 E C 1.950 178.485 176.600 -0.109 0.000 0.997 262 E CA 1.619 57.923 56.400 -0.160 0.000 0.801 262 E CB -0.352 29.294 29.700 -0.090 0.000 0.746 262 E HN 0.548 nan 8.360 nan 0.000 0.450 263 F N 1.184 120.953 119.950 -0.302 0.000 2.102 263 F HA -0.151 4.410 4.527 0.057 0.000 0.298 263 F C 2.005 177.718 175.800 -0.145 0.000 1.105 263 F CA 1.340 59.216 58.000 -0.206 0.000 1.239 263 F CB -0.187 38.651 39.000 -0.270 0.000 0.991 263 F HN -0.016 nan 8.300 nan 0.000 0.474 264 L N 0.198 121.368 121.223 -0.089 0.000 2.079 264 L HA -0.214 4.159 4.340 0.055 0.000 0.210 264 L C 2.775 179.418 176.870 -0.379 0.000 1.081 264 L CA 1.086 55.830 54.840 -0.161 0.000 0.752 264 L CB -1.232 40.865 42.059 0.064 0.000 0.896 264 L HN 0.296 nan 8.230 nan 0.000 0.433 265 A N 0.078 122.756 122.820 -0.238 0.000 2.070 265 A HA -0.172 4.181 4.320 0.055 0.000 0.220 265 A C 1.935 179.344 177.584 -0.291 0.000 1.159 265 A CA 1.418 53.294 52.037 -0.269 0.000 0.656 265 A CB -0.222 18.826 19.000 0.080 0.000 0.800 265 A HN 0.406 nan 8.150 nan 0.000 0.453 266 K N -0.290 119.923 120.400 -0.311 0.000 2.455 266 K HA 0.247 4.600 4.320 0.055 0.000 0.206 266 K C -0.479 175.901 176.600 -0.366 0.000 1.027 266 K CA 0.088 56.210 56.287 -0.275 0.000 1.113 266 K CB 0.653 33.028 32.500 -0.208 0.000 0.850 266 K HN 0.208 nan 8.250 nan 0.000 0.503 267 S N 2.075 117.511 115.700 -0.441 0.000 2.235 267 S HA 0.150 4.653 4.470 0.055 0.000 0.152 267 S C -1.998 172.494 174.600 -0.179 0.000 1.649 267 S CA -0.890 57.095 58.200 -0.360 0.000 1.277 267 S CB 0.915 63.682 63.200 -0.722 0.000 1.299 267 S HN 0.079 nan 8.310 nan 0.000 0.388 268 P HA -0.205 nan 4.420 nan 0.000 0.217 268 P C 0.860 178.127 177.300 -0.055 0.000 1.151 268 P CA 1.578 64.605 63.100 -0.121 0.000 0.849 268 P CB 0.223 31.859 31.700 -0.106 0.000 0.787 269 E N -0.313 119.858 120.200 -0.048 0.000 2.051 269 E HA -0.207 4.177 4.350 0.055 0.000 0.192 269 E C 2.111 178.673 176.600 -0.064 0.000 0.991 269 E CA 1.448 57.806 56.400 -0.070 0.000 0.799 269 E CB -1.636 27.990 29.700 -0.124 0.000 0.748 269 E HN 0.461 nan 8.360 nan 0.000 0.449 270 H N 0.315 119.372 119.070 -0.022 0.000 2.387 270 H HA 0.098 4.680 4.556 0.043 0.000 0.299 270 H C 2.010 177.477 175.328 0.232 0.000 1.090 270 H CA 1.611 57.716 56.048 0.094 0.000 1.332 270 H CB 0.063 29.869 29.762 0.074 0.000 1.386 270 H HN 0.023 nan 8.280 nan 0.000 0.516 271 R N 0.151 120.774 120.500 0.205 0.000 2.081 271 R HA -0.168 4.205 4.340 0.055 0.000 0.235 271 R C 2.231 178.602 176.300 0.118 0.000 1.131 271 R CA 1.346 57.531 56.100 0.142 0.000 0.960 271 R CB -0.207 30.090 30.300 -0.006 0.000 0.856 271 R HN 0.273 nan 8.270 nan 0.000 0.436 272 Q N 1.074 120.915 119.800 0.069 0.000 2.135 272 Q HA -0.170 4.203 4.340 0.055 0.000 0.204 272 Q C 1.681 177.728 176.000 0.077 0.000 0.981 272 Q CA 1.632 57.465 55.803 0.051 0.000 0.856 272 Q CB -0.027 28.721 28.738 0.017 0.000 0.902 272 Q HN 0.351 nan 8.270 nan 0.000 0.425 273 E N -0.516 119.753 120.200 0.115 0.000 2.033 273 E HA -0.207 4.176 4.350 0.055 0.000 0.199 273 E C 1.873 178.559 176.600 0.142 0.000 1.011 273 E CA 1.523 58.011 56.400 0.146 0.000 0.815 273 E CB -0.234 29.621 29.700 0.258 0.000 0.755 273 E HN 0.371 nan 8.360 nan 0.000 0.451 274 L N 0.483 121.803 121.223 0.163 0.000 2.217 274 L HA -0.096 4.277 4.340 0.055 0.000 0.211 274 L C 2.394 179.306 176.870 0.070 0.000 1.107 274 L CA 0.423 55.316 54.840 0.089 0.000 0.783 274 L CB -0.290 41.802 42.059 0.055 0.000 0.919 274 L HN 0.144 nan 8.230 nan 0.000 0.442 275 I N 0.072 120.689 120.570 0.078 0.000 2.202 275 I HA -0.252 3.952 4.170 0.055 0.000 0.242 275 I C 2.446 178.590 176.117 0.046 0.000 1.091 275 I CA 1.359 62.694 61.300 0.059 0.000 1.368 275 I CB -0.052 37.981 38.000 0.055 0.000 1.058 275 I HN 0.211 nan 8.210 nan 0.000 0.410 276 E N 0.442 120.670 120.200 0.047 0.000 2.072 276 E HA -0.076 4.307 4.350 0.055 0.000 0.191 276 E C 0.353 176.975 176.600 0.038 0.000 0.985 276 E CA 0.841 57.264 56.400 0.038 0.000 0.801 276 E CB 0.290 30.012 29.700 0.037 0.000 0.750 276 E HN 0.159 nan 8.360 nan 0.000 0.452 277 R N 0.085 120.613 120.500 0.046 0.000 2.587 277 R HA 0.198 4.571 4.340 0.055 0.000 0.283 277 R C -2.343 173.979 176.300 0.037 0.000 1.472 277 R CA -1.923 54.201 56.100 0.041 0.000 1.578 277 R CB 0.310 30.638 30.300 0.048 0.000 1.130 277 R HN 0.071 nan 8.270 nan 0.000 0.602 278 P HA -0.217 nan 4.420 nan 0.000 0.218 278 P C 1.098 178.410 177.300 0.019 0.000 1.146 278 P CA 1.176 64.291 63.100 0.025 0.000 0.813 278 P CB 0.353 32.069 31.700 0.026 0.000 0.778 279 E N -0.192 120.021 120.200 0.022 0.000 2.472 279 E HA -0.145 4.239 4.350 0.055 0.000 0.200 279 E C 1.188 177.797 176.600 0.017 0.000 1.046 279 E CA 0.782 57.194 56.400 0.021 0.000 0.871 279 E CB -0.525 29.190 29.700 0.025 0.000 0.806 279 E HN 0.335 nan 8.360 nan 0.000 0.533 280 R N 0.404 120.910 120.500 0.011 0.000 2.300 280 R HA 0.269 4.642 4.340 0.055 0.000 0.199 280 R C 2.224 178.481 176.300 -0.072 0.000 0.920 280 R CA -0.003 56.095 56.100 -0.003 0.000 1.046 280 R CB -0.206 30.112 30.300 0.030 0.000 0.984 280 R HN 0.247 nan 8.270 nan 0.000 0.493 281 I N 1.927 122.460 120.570 -0.062 0.000 2.163 281 I HA -0.194 4.009 4.170 0.055 0.000 0.243 281 I C -0.656 175.420 176.117 -0.068 0.000 1.085 281 I CA 1.492 62.737 61.300 -0.091 0.000 1.347 281 I CB -1.246 36.736 38.000 -0.029 0.000 1.044 281 I HN 0.015 nan 8.210 nan 0.000 0.408 282 P HA -0.165 nan 4.420 nan 0.000 0.215 282 P C 1.471 178.777 177.300 0.009 0.000 1.153 282 P CA 1.807 64.916 63.100 0.015 0.000 0.853 282 P CB -0.004 31.715 31.700 0.032 0.000 0.788 283 A N -0.241 122.576 122.820 -0.004 0.000 1.930 283 A HA -0.045 4.308 4.320 0.055 0.000 0.217 283 A C 2.275 179.844 177.584 -0.024 0.000 1.175 283 A CA 1.824 53.872 52.037 0.018 0.000 0.627 283 A CB -1.521 17.505 19.000 0.042 0.000 0.815 283 A HN 0.180 nan 8.150 nan 0.000 0.443 284 A N -0.904 121.792 122.820 -0.207 0.000 1.930 284 A HA -0.193 4.160 4.320 0.055 0.000 0.217 284 A C 2.379 179.842 177.584 -0.201 0.000 1.175 284 A CA 1.604 53.304 52.037 -0.563 0.000 0.627 284 A CB -1.438 16.774 19.000 -1.313 0.000 0.815 284 A HN 0.911 nan 8.150 nan 0.000 0.443 285 C N -0.474 118.776 119.300 -0.083 0.000 2.413 285 C HA -0.130 4.364 4.460 0.055 0.000 0.276 285 C C 2.546 177.599 174.990 0.104 0.000 1.248 285 C CA 1.869 60.927 59.018 0.067 0.000 1.742 285 C CB -1.040 26.751 27.740 0.086 0.000 2.017 285 C HN 0.676 nan 8.230 nan 0.000 0.481 286 E N 0.662 120.908 120.200 0.077 0.000 2.106 286 E HA -0.164 4.219 4.350 0.055 0.000 0.192 286 E C 2.069 178.709 176.600 0.067 0.000 0.984 286 E CA 1.702 58.154 56.400 0.086 0.000 0.806 286 E CB -0.356 29.422 29.700 0.130 0.000 0.750 286 E HN 0.775 nan 8.360 nan 0.000 0.458 287 E N -0.015 120.249 120.200 0.107 0.000 2.106 287 E HA -0.109 4.274 4.350 0.055 0.000 0.192 287 E C 1.874 178.507 176.600 0.055 0.000 0.984 287 E CA 1.025 57.487 56.400 0.103 0.000 0.806 287 E CB -0.272 29.565 29.700 0.229 0.000 0.750 287 E HN 0.337 nan 8.360 nan 0.000 0.458 288 L N -0.076 121.242 121.223 0.159 0.000 2.093 288 L HA -0.113 4.260 4.340 0.055 0.000 0.208 288 L C 2.459 179.561 176.870 0.387 0.000 1.085 288 L CA 0.769 55.769 54.840 0.267 0.000 0.755 288 L CB -0.348 41.907 42.059 0.326 0.000 0.904 288 L HN 0.225 nan 8.230 nan 0.000 0.435 289 L N -0.529 120.831 121.223 0.227 0.000 2.131 289 L HA -0.210 4.163 4.340 0.055 0.000 0.210 289 L C 2.845 179.516 176.870 -0.331 0.000 1.092 289 L CA 1.096 55.826 54.840 -0.183 0.000 0.759 289 L CB -0.404 41.328 42.059 -0.546 0.000 0.903 289 L HN 0.275 nan 8.230 nan 0.000 0.435 290 R N 0.202 120.531 120.500 -0.284 0.000 2.055 290 R HA -0.184 4.189 4.340 0.055 0.000 0.228 290 R C 2.485 178.622 176.300 -0.272 0.000 1.143 290 R CA 1.304 57.246 56.100 -0.264 0.000 0.945 290 R CB -0.131 30.109 30.300 -0.100 0.000 0.841 290 R HN 0.041 nan 8.270 nan 0.000 0.429 291 R N 0.232 120.524 120.500 -0.347 0.000 2.091 291 R HA -0.103 4.270 4.340 0.055 0.000 0.238 291 R C 0.777 176.570 176.300 -0.845 0.000 1.136 291 R CA 1.707 57.414 56.100 -0.656 0.000 0.959 291 R CB -0.398 29.320 30.300 -0.969 0.000 0.856 291 R HN 0.292 nan 8.270 nan 0.000 0.437 292 F N 0.335 120.170 119.950 -0.192 0.000 2.925 292 F HA 0.396 4.971 4.527 0.081 0.000 0.302 292 F C 0.537 176.176 175.800 -0.269 0.000 1.189 292 F CA -0.516 57.305 58.000 -0.297 0.000 1.346 292 F CB 0.162 38.980 39.000 -0.303 0.000 0.954 292 F HN -0.120 nan 8.300 nan 0.000 0.506 293 S N 1.721 117.295 115.700 -0.210 0.000 2.559 293 S HA 0.167 4.670 4.470 0.055 0.000 0.282 293 S C 0.913 175.307 174.600 -0.344 0.000 1.336 293 S CA 0.065 58.097 58.200 -0.280 0.000 1.037 293 S CB 0.477 63.487 63.200 -0.318 0.000 0.853 293 S HN 0.578 nan 8.310 nan 0.000 0.523 294 L N 1.790 122.827 121.223 -0.311 0.000 3.515 294 L HA 0.554 4.927 4.340 0.055 0.000 0.322 294 L C -0.825 175.859 176.870 -0.309 0.000 1.225 294 L CA -0.526 54.120 54.840 -0.323 0.000 1.104 294 L CB 0.172 42.157 42.059 -0.124 0.000 1.506 294 L HN 0.326 nan 8.230 nan 0.000 0.624 295 V N 1.976 121.707 119.914 -0.304 0.000 2.539 295 V HA 0.841 4.994 4.120 0.055 0.000 0.292 295 V C 0.309 176.196 176.094 -0.346 0.000 1.045 295 V CA 0.114 62.252 62.300 -0.269 0.000 0.945 295 V CB 1.412 33.127 31.823 -0.180 0.000 0.993 295 V HN 0.358 nan 8.190 nan 0.000 0.464 296 A N 3.477 126.096 122.820 -0.335 0.000 2.667 296 A HA 0.656 5.010 4.320 0.055 0.000 0.291 296 A C -0.796 176.632 177.584 -0.261 0.000 1.123 296 A CA -0.638 51.219 52.037 -0.300 0.000 0.832 296 A CB 0.647 19.354 19.000 -0.487 0.000 1.396 296 A HN 0.847 nan 8.150 nan 0.000 0.401 297 D N 1.323 121.610 120.400 -0.188 0.000 2.712 297 D HA 0.852 5.525 4.640 0.055 0.000 0.252 297 D C 0.457 176.700 176.300 -0.096 0.000 1.123 297 D CA 0.090 53.932 54.000 -0.263 0.000 1.109 297 D CB 1.289 41.904 40.800 -0.308 0.000 1.313 297 D HN 0.759 nan 8.370 nan 0.000 0.629 298 G N -1.620 107.125 108.800 -0.091 0.000 2.871 298 G HA2 0.608 4.601 3.960 0.055 0.000 0.282 298 G HA3 0.608 4.601 3.960 0.055 0.000 0.282 298 G C -0.968 173.913 174.900 -0.032 0.000 1.212 298 G CA -0.708 44.350 45.100 -0.069 0.000 0.812 298 G HN 0.432 nan 8.290 nan 0.000 0.547 299 R N -1.227 119.258 120.500 -0.024 0.000 2.817 299 R HA 0.612 4.986 4.340 0.055 0.000 0.268 299 R C -1.516 174.848 176.300 0.107 0.000 1.027 299 R CA -0.738 55.394 56.100 0.054 0.000 0.928 299 R CB 1.750 32.110 30.300 0.099 0.000 1.228 299 R HN 0.558 nan 8.270 nan 0.000 0.469 300 I N 1.552 122.196 120.570 0.122 0.000 2.509 300 I HA 0.265 4.468 4.170 0.055 0.000 0.293 300 I C -0.613 175.564 176.117 0.100 0.000 1.020 300 I CA -1.047 60.327 61.300 0.124 0.000 1.088 300 I CB 1.326 39.379 38.000 0.088 0.000 1.267 300 I HN 0.237 nan 8.210 nan 0.000 0.430 301 L N 6.493 127.776 121.223 0.100 0.000 2.455 301 L HA 0.088 4.462 4.340 0.055 0.000 0.272 301 L C 1.597 178.452 176.870 -0.026 0.000 1.174 301 L CA 0.568 55.394 54.840 -0.022 0.000 0.869 301 L CB 1.053 43.132 42.059 0.034 0.000 1.130 301 L HN 0.790 nan 8.230 nan 0.000 0.474 302 T N -1.637 112.859 114.554 -0.097 0.000 3.081 302 T HA 0.072 4.455 4.350 0.055 0.000 0.255 302 T C 0.694 175.361 174.700 -0.055 0.000 1.113 302 T CA 0.438 62.496 62.100 -0.069 0.000 1.082 302 T CB 0.139 68.941 68.868 -0.110 0.000 0.939 302 T HN 0.646 nan 8.240 nan 0.000 0.506 303 S N -0.270 115.403 115.700 -0.045 0.000 2.615 303 S HA 0.417 4.920 4.470 0.055 0.000 0.268 303 S C -2.137 172.489 174.600 0.043 0.000 1.146 303 S CA -1.163 57.035 58.200 -0.003 0.000 0.818 303 S CB 0.877 64.069 63.200 -0.013 0.000 1.111 303 S HN 0.046 nan 8.310 nan 0.000 0.465 304 D N 1.190 121.621 120.400 0.052 0.000 2.488 304 D HA 0.421 5.094 4.640 0.055 0.000 0.238 304 D C -0.822 175.569 176.300 0.151 0.000 1.138 304 D CA 1.089 55.130 54.000 0.070 0.000 0.873 304 D CB 0.033 40.856 40.800 0.038 0.000 1.183 304 D HN 0.543 nan 8.370 nan 0.000 0.458 305 Y N 0.561 120.826 120.300 -0.058 0.000 2.442 305 Y HA 0.166 4.749 4.550 0.055 0.000 0.330 305 Y C -1.086 174.767 175.900 -0.079 0.000 1.100 305 Y CA -0.988 57.043 58.100 -0.116 0.000 1.034 305 Y CB 1.361 39.655 38.460 -0.277 0.000 1.285 305 Y HN 0.320 nan 8.280 nan 0.000 0.440 306 E N 6.232 126.147 120.200 -0.475 0.000 2.130 306 E HA 0.290 4.673 4.350 0.055 0.000 0.284 306 E C -1.891 174.300 176.600 -0.681 0.000 1.018 306 E CA -0.426 55.724 56.400 -0.417 0.000 0.817 306 E CB 0.524 30.080 29.700 -0.240 0.000 1.078 306 E HN 0.468 nan 8.360 nan 0.000 0.396 307 F N 5.365 124.962 119.950 -0.589 0.000 2.460 307 F HA 0.242 4.802 4.527 0.055 0.000 0.341 307 F C -0.235 175.509 175.800 -0.093 0.000 1.130 307 F CA -0.624 57.153 58.000 -0.372 0.000 0.962 307 F CB 0.457 39.374 39.000 -0.139 0.000 1.171 307 F HN 0.647 nan 8.300 nan 0.000 0.436 308 H N 4.227 122.977 119.070 -0.533 0.000 2.604 308 H HA -0.197 4.393 4.556 0.056 0.000 0.321 308 H C 1.422 176.596 175.328 -0.257 0.000 1.132 308 H CA 0.987 56.766 56.048 -0.448 0.000 1.129 308 H CB -0.987 28.405 29.762 -0.617 0.000 1.526 308 H HN 1.169 nan 8.280 nan 0.000 0.415 309 G N -0.897 107.813 108.800 -0.149 0.000 2.189 309 G HA2 -0.330 3.663 3.960 0.055 0.000 0.267 309 G HA3 -0.330 3.663 3.960 0.055 0.000 0.267 309 G C 0.294 175.157 174.900 -0.063 0.000 0.975 309 G CA 0.408 45.453 45.100 -0.090 0.000 0.644 309 G HN 0.483 nan 8.290 nan 0.000 0.537 310 V N 1.438 121.296 119.914 -0.094 0.000 2.459 310 V HA 0.478 4.631 4.120 0.055 0.000 0.295 310 V C 0.048 176.063 176.094 -0.132 0.000 1.029 310 V CA -1.080 61.154 62.300 -0.110 0.000 0.874 310 V CB 1.891 33.582 31.823 -0.220 0.000 0.985 310 V HN 0.269 nan 8.190 nan 0.000 0.438 311 Q N 4.883 124.659 119.800 -0.040 0.000 2.344 311 Q HA 0.423 4.796 4.340 0.055 0.000 0.253 311 Q C -0.696 175.352 176.000 0.080 0.000 1.050 311 Q CA 0.115 55.928 55.803 0.016 0.000 0.912 311 Q CB 1.079 29.871 28.738 0.090 0.000 1.258 311 Q HN 0.577 nan 8.270 nan 0.000 0.443 312 L N 1.927 123.146 121.223 -0.006 0.000 2.325 312 L HA 0.452 4.825 4.340 0.055 0.000 0.279 312 L C 0.561 177.522 176.870 0.152 0.000 1.054 312 L CA -0.550 54.335 54.840 0.074 0.000 0.804 312 L CB 0.983 43.002 42.059 -0.067 0.000 1.200 312 L HN 0.239 nan 8.230 nan 0.000 0.436 313 K N 2.015 122.545 120.400 0.217 0.000 2.123 313 K HA 0.278 4.631 4.320 0.055 0.000 0.259 313 K C -0.391 176.259 176.600 0.083 0.000 0.960 313 K CA -0.887 55.412 56.287 0.019 0.000 0.872 313 K CB 1.947 34.255 32.500 -0.320 0.000 1.079 313 K HN 0.409 nan 8.250 nan 0.000 0.440 314 K N 0.779 121.200 120.400 0.034 0.000 2.524 314 K HA -0.095 4.258 4.320 0.055 0.000 0.279 314 K C 0.653 177.294 176.600 0.069 0.000 0.993 314 K CA 1.465 57.777 56.287 0.042 0.000 1.030 314 K CB 0.065 32.576 32.500 0.018 0.000 0.891 314 K HN 0.808 nan 8.250 nan 0.000 0.488 315 G N 3.072 111.927 108.800 0.091 0.000 2.268 315 G HA2 -0.227 3.766 3.960 0.055 0.000 0.240 315 G HA3 -0.227 3.766 3.960 0.055 0.000 0.240 315 G C -0.245 174.771 174.900 0.192 0.000 1.010 315 G CA 0.203 45.373 45.100 0.117 0.000 0.618 315 G HN 0.737 nan 8.290 nan 0.000 0.516 316 D N 1.532 122.096 120.400 0.274 0.000 2.423 316 D HA 0.424 5.097 4.640 0.055 0.000 0.238 316 D C 0.790 177.327 176.300 0.395 0.000 1.142 316 D CA 0.607 54.882 54.000 0.458 0.000 0.884 316 D CB 0.514 41.754 40.800 0.734 0.000 1.199 316 D HN 0.501 nan 8.370 nan 0.000 0.438 317 Q N 0.797 120.829 119.800 0.387 0.000 2.274 317 Q HA 0.623 4.996 4.340 0.055 0.000 0.260 317 Q C -0.542 175.665 176.000 0.345 0.000 0.974 317 Q CA -0.697 55.261 55.803 0.259 0.000 0.876 317 Q CB 2.592 31.399 28.738 0.115 0.000 1.297 317 Q HN 0.450 nan 8.270 nan 0.000 0.446 318 I N 2.924 123.644 120.570 0.250 0.000 2.499 318 I HA 0.273 4.476 4.170 0.055 0.000 0.288 318 I C -1.606 174.540 176.117 0.048 0.000 1.048 318 I CA -1.059 60.392 61.300 0.250 0.000 1.062 318 I CB 1.221 39.364 38.000 0.237 0.000 1.238 318 I HN 0.498 nan 8.210 nan 0.000 0.426 319 L N 8.350 129.606 121.223 0.054 0.000 2.305 319 L HA 0.452 4.826 4.340 0.055 0.000 0.281 319 L C -1.182 175.667 176.870 -0.035 0.000 1.085 319 L CA 0.212 55.030 54.840 -0.036 0.000 0.813 319 L CB 0.911 42.971 42.059 0.000 0.000 1.157 319 L HN 0.547 nan 8.230 nan 0.000 0.436 320 L N 7.401 128.571 121.223 -0.088 0.000 2.457 320 L HA 0.386 4.760 4.340 0.055 0.000 0.252 320 L C -2.192 174.711 176.870 0.055 0.000 1.132 320 L CA -1.683 53.082 54.840 -0.125 0.000 0.938 320 L CB 0.986 42.722 42.059 -0.539 0.000 1.246 320 L HN 0.494 nan 8.230 nan 0.000 0.476 321 P HA 0.016 nan 4.420 nan 0.000 0.258 321 P C 0.291 177.553 177.300 -0.063 0.000 1.214 321 P CA 0.111 63.186 63.100 -0.042 0.000 0.872 321 P CB 0.712 32.417 31.700 0.009 0.000 0.890 322 Q N 2.569 122.326 119.800 -0.072 0.000 2.197 322 Q HA -0.205 4.168 4.340 0.055 0.000 0.207 322 Q C 1.921 177.820 176.000 -0.168 0.000 0.984 322 Q CA 1.654 57.400 55.803 -0.094 0.000 0.869 322 Q CB -0.538 28.109 28.738 -0.153 0.000 0.906 322 Q HN 0.515 nan 8.270 nan 0.000 0.426 323 M N -0.224 119.212 119.600 -0.273 0.000 2.080 323 M HA -0.223 4.290 4.480 0.055 0.000 0.260 323 M C 1.582 177.744 176.300 -0.229 0.000 1.068 323 M CA 1.624 56.728 55.300 -0.326 0.000 1.109 323 M CB -0.102 32.176 32.600 -0.538 0.000 1.342 323 M HN 0.294 nan 8.290 nan 0.000 0.405 324 L N -0.345 120.773 121.223 -0.175 0.000 2.131 324 L HA -0.193 4.180 4.340 0.055 0.000 0.210 324 L C 2.433 179.245 176.870 -0.096 0.000 1.092 324 L CA 0.975 55.748 54.840 -0.110 0.000 0.759 324 L CB -0.740 41.276 42.059 -0.071 0.000 0.903 324 L HN 0.373 nan 8.230 nan 0.000 0.435 325 S N 0.460 116.108 115.700 -0.087 0.000 2.369 325 S HA -0.207 4.296 4.470 0.055 0.000 0.225 325 S C 1.971 176.531 174.600 -0.066 0.000 1.043 325 S CA 1.655 59.811 58.200 -0.074 0.000 1.074 325 S CB -0.790 62.370 63.200 -0.066 0.000 0.962 325 S HN 0.620 nan 8.310 nan 0.000 0.433 326 G N 0.603 109.369 108.800 -0.058 0.000 2.534 326 G HA2 -0.001 3.992 3.960 0.055 0.000 0.217 326 G HA3 -0.001 3.992 3.960 0.055 0.000 0.217 326 G C 1.151 176.002 174.900 -0.081 0.000 1.128 326 G CA 0.254 45.327 45.100 -0.044 0.000 0.784 326 G HN 0.445 nan 8.290 nan 0.000 0.542 327 L N 0.144 121.305 121.223 -0.102 0.000 2.509 327 L HA 0.157 4.530 4.340 0.055 0.000 0.222 327 L C 0.646 177.470 176.870 -0.077 0.000 1.123 327 L CA -0.296 54.481 54.840 -0.105 0.000 0.856 327 L CB 0.029 42.019 42.059 -0.116 0.000 0.985 327 L HN 0.031 nan 8.230 nan 0.000 0.456 328 D N 1.600 121.957 120.400 -0.071 0.000 2.401 328 D HA -0.103 4.571 4.640 0.055 0.000 0.254 328 D C 1.348 177.618 176.300 -0.050 0.000 1.192 328 D CA 0.154 54.117 54.000 -0.062 0.000 0.885 328 D CB 1.049 41.809 40.800 -0.066 0.000 1.147 328 D HN 0.278 nan 8.370 nan 0.000 0.478 329 E N 4.365 124.539 120.200 -0.043 0.000 2.268 329 E HA -0.204 4.179 4.350 0.055 0.000 0.195 329 E C 0.789 177.371 176.600 -0.030 0.000 0.995 329 E CA 0.679 57.059 56.400 -0.033 0.000 0.836 329 E CB -0.001 29.682 29.700 -0.028 0.000 0.763 329 E HN 0.476 nan 8.360 nan 0.000 0.491 330 R N 0.152 120.631 120.500 -0.036 0.000 2.323 330 R HA 0.084 4.457 4.340 0.055 0.000 0.198 330 R C 1.458 177.739 176.300 -0.032 0.000 0.988 330 R CA 0.647 56.727 56.100 -0.032 0.000 1.041 330 R CB 0.185 30.463 30.300 -0.038 0.000 0.926 330 R HN 0.307 nan 8.270 nan 0.000 0.476 331 E N -0.523 119.656 120.200 -0.034 0.000 2.391 331 E HA 0.140 4.523 4.350 0.055 0.000 0.206 331 E C -0.317 176.269 176.600 -0.023 0.000 0.851 331 E CA 0.102 56.483 56.400 -0.032 0.000 1.059 331 E CB 0.767 30.442 29.700 -0.042 0.000 1.065 331 E HN 0.142 nan 8.360 nan 0.000 0.512 332 N N 0.664 119.350 118.700 -0.023 0.000 2.500 332 N HA 0.277 5.051 4.740 0.055 0.000 0.291 332 N C -1.101 174.402 175.510 -0.012 0.000 1.092 332 N CA -0.169 52.873 53.050 -0.014 0.000 0.890 332 N CB 1.999 40.475 38.487 -0.018 0.000 1.466 332 N HN -0.002 nan 8.380 nan 0.000 0.507 333 A N 1.541 124.359 122.820 -0.003 0.000 2.531 333 A HA 0.453 4.806 4.320 0.055 0.000 0.236 333 A C 1.060 178.648 177.584 0.007 0.000 1.062 333 A CA 0.545 52.581 52.037 -0.001 0.000 0.760 333 A CB -0.164 18.837 19.000 0.001 0.000 0.995 333 A HN 1.250 nan 8.150 nan 0.000 0.501 334 A N 2.924 125.746 122.820 0.003 0.000 2.415 334 A HA -0.105 4.248 4.320 0.055 0.000 0.292 334 A C -0.414 177.187 177.584 0.027 0.000 1.452 334 A CA 0.682 52.730 52.037 0.018 0.000 0.750 334 A CB -1.516 17.497 19.000 0.022 0.000 1.099 334 A HN 0.826 nan 8.150 nan 0.000 0.391 335 P HA -0.221 nan 4.420 nan 0.000 0.216 335 P C 1.291 178.545 177.300 -0.078 0.000 1.150 335 P CA 1.540 64.613 63.100 -0.045 0.000 0.843 335 P CB -0.120 31.547 31.700 -0.055 0.000 0.787 336 M N -1.518 118.052 119.600 -0.049 0.000 2.630 336 M HA 0.014 4.527 4.480 0.055 0.000 0.254 336 M C 0.845 177.116 176.300 -0.048 0.000 1.092 336 M CA 0.413 55.670 55.300 -0.073 0.000 1.087 336 M CB -2.007 30.579 32.600 -0.023 0.000 1.453 336 M HN 0.066 nan 8.290 nan 0.000 0.509 337 H N 0.157 119.174 119.070 -0.089 0.000 2.527 337 H HA 0.417 4.957 4.556 -0.027 0.000 0.321 337 H C -0.981 174.280 175.328 -0.111 0.000 1.087 337 H CA -0.468 55.544 56.048 -0.060 0.000 1.337 337 H CB 0.991 30.742 29.762 -0.018 0.000 1.440 337 H HN -0.171 nan 8.280 nan 0.000 0.490 338 V N 5.743 125.177 119.914 -0.800 0.000 2.408 338 V HA 0.119 4.272 4.120 0.055 0.000 0.267 338 V C -0.120 175.580 176.094 -0.656 0.000 1.047 338 V CA -0.072 61.812 62.300 -0.694 0.000 0.937 338 V CB 0.765 32.045 31.823 -0.905 0.000 0.999 338 V HN 0.814 nan 8.190 nan 0.000 0.472 339 D N 4.457 124.687 120.400 -0.283 0.000 2.421 339 D HA 0.325 4.998 4.640 0.055 0.000 0.254 339 D C 0.441 176.806 176.300 0.107 0.000 1.238 339 D CA -0.560 53.402 54.000 -0.063 0.000 0.919 339 D CB 0.947 41.813 40.800 0.111 0.000 1.152 339 D HN 0.235 nan 8.370 nan 0.000 0.552 340 F N 1.243 121.258 119.950 0.109 0.000 2.494 340 F HA -0.027 4.539 4.527 0.066 0.000 0.298 340 F C 2.177 178.020 175.800 0.073 0.000 1.106 340 F CA 0.425 58.481 58.000 0.093 0.000 1.452 340 F CB -0.497 38.577 39.000 0.124 0.000 1.085 340 F HN 0.266 nan 8.300 nan 0.000 0.569 341 S N -1.210 114.629 115.700 0.231 0.000 2.540 341 S HA 0.062 4.565 4.470 0.055 0.000 0.218 341 S C 0.888 175.558 174.600 0.116 0.000 0.977 341 S CA -0.544 57.746 58.200 0.150 0.000 0.918 341 S CB -0.129 63.139 63.200 0.114 0.000 0.806 341 S HN 0.179 nan 8.310 nan 0.000 0.496 342 R N 2.368 122.940 120.500 0.120 0.000 2.486 342 R HA -0.079 4.295 4.340 0.055 0.000 0.304 342 R C 1.134 177.479 176.300 0.076 0.000 0.913 342 R CA 0.316 56.470 56.100 0.090 0.000 1.124 342 R CB 0.238 30.588 30.300 0.084 0.000 0.891 342 R HN 0.198 nan 8.270 nan 0.000 0.410 343 Q N 2.529 122.364 119.800 0.058 0.000 2.050 343 Q HA -0.162 4.211 4.340 0.055 0.000 0.202 343 Q C 0.267 176.292 176.000 0.042 0.000 0.980 343 Q CA 1.661 57.493 55.803 0.047 0.000 0.840 343 Q CB -0.031 28.729 28.738 0.037 0.000 0.898 343 Q HN 0.319 nan 8.270 nan 0.000 0.424 344 K N 0.586 121.007 120.400 0.036 0.000 2.579 344 K HA 0.250 4.603 4.320 0.055 0.000 0.225 344 K C -1.502 175.116 176.600 0.029 0.000 0.992 344 K CA -0.265 56.038 56.287 0.027 0.000 1.018 344 K CB 0.981 33.490 32.500 0.015 0.000 1.249 344 K HN -0.257 nan 8.250 nan 0.000 0.489 345 V N 3.176 123.117 119.914 0.044 0.000 2.381 345 V HA 0.168 4.321 4.120 0.055 0.000 0.257 345 V C 0.124 176.239 176.094 0.035 0.000 1.057 345 V CA -0.334 62.005 62.300 0.066 0.000 1.013 345 V CB 0.466 32.359 31.823 0.117 0.000 1.069 345 V HN 0.728 nan 8.190 nan 0.000 0.484 346 S N 4.984 120.692 115.700 0.013 0.000 2.457 346 S HA 0.703 5.206 4.470 0.055 0.000 0.289 346 S C -0.541 174.062 174.600 0.004 0.000 1.163 346 S CA -0.457 57.717 58.200 -0.043 0.000 1.078 346 S CB 0.226 63.403 63.200 -0.037 0.000 0.987 346 S HN 1.104 nan 8.310 nan 0.000 0.482 347 H N 0.069 119.110 119.070 -0.048 0.000 2.950 347 H HA 0.513 5.098 4.556 0.049 0.000 0.307 347 H C -0.600 174.688 175.328 -0.066 0.000 1.403 347 H CA -0.396 55.604 56.048 -0.080 0.000 1.145 347 H CB 0.727 30.425 29.762 -0.107 0.000 1.844 347 H HN 0.313 nan 8.280 nan 0.000 0.515 348 T N -2.269 112.377 114.554 0.153 0.000 3.633 348 T HA 0.189 4.572 4.350 0.055 0.000 0.278 348 T C 0.366 175.098 174.700 0.054 0.000 0.991 348 T CA 0.116 62.273 62.100 0.094 0.000 1.036 348 T CB -0.410 68.448 68.868 -0.017 0.000 1.148 348 T HN 0.613 nan 8.240 nan 0.000 0.501 349 T N 1.294 115.906 114.554 0.096 0.000 2.720 349 T HA 0.027 4.410 4.350 0.055 0.000 0.268 349 T C 0.535 174.990 174.700 -0.407 0.000 1.037 349 T CA 1.327 63.213 62.100 -0.357 0.000 1.144 349 T CB -0.387 67.991 68.868 -0.818 0.000 0.864 349 T HN 0.504 nan 8.240 nan 0.000 0.444 350 F N 1.357 121.282 119.950 -0.041 0.000 2.664 350 F HA 0.456 5.018 4.527 0.059 0.000 0.301 350 F C 1.613 177.364 175.800 -0.082 0.000 1.126 350 F CA -0.148 57.805 58.000 -0.078 0.000 1.373 350 F CB -0.619 38.336 39.000 -0.075 0.000 1.042 350 F HN 0.318 nan 8.300 nan 0.000 0.535 351 G N -0.065 108.737 108.800 0.002 0.000 2.627 351 G HA2 -0.076 3.918 3.960 0.055 0.000 0.214 351 G HA3 -0.076 3.918 3.960 0.055 0.000 0.214 351 G C -1.500 173.370 174.900 -0.049 0.000 1.331 351 G CA -0.709 44.308 45.100 -0.139 0.000 0.891 351 G HN 0.509 nan 8.290 nan 0.000 0.539 352 H N -1.001 117.895 119.070 -0.290 0.000 3.112 352 H HA 0.682 5.273 4.556 0.058 0.000 0.347 352 H C 0.495 175.809 175.328 -0.023 0.000 1.188 352 H CA 1.847 57.827 56.048 -0.114 0.000 1.240 352 H CB 1.319 31.051 29.762 -0.051 0.000 1.920 352 H HN 2.661 nan 8.280 nan 0.000 0.535 353 G N 1.088 109.658 108.800 -0.384 0.000 2.545 353 G HA2 -0.219 3.774 3.960 0.055 0.000 0.216 353 G HA3 -0.219 3.774 3.960 0.055 0.000 0.216 353 G C 0.965 175.835 174.900 -0.049 0.000 1.314 353 G CA 0.360 45.394 45.100 -0.110 0.000 0.906 353 G HN 1.356 nan 8.290 nan 0.000 0.563 354 S N -0.869 114.835 115.700 0.007 0.000 2.547 354 S HA 0.010 4.513 4.470 0.055 0.000 0.235 354 S C 1.211 175.665 174.600 -0.243 0.000 0.980 354 S CA 1.711 59.834 58.200 -0.127 0.000 0.941 354 S CB -0.203 62.869 63.200 -0.212 0.000 0.763 354 S HN 0.725 nan 8.310 nan 0.000 0.532 355 H N 0.242 119.321 119.070 0.016 0.000 2.505 355 H HA 0.351 4.940 4.556 0.055 0.000 0.286 355 H C -0.114 175.211 175.328 -0.006 0.000 1.072 355 H CA -0.663 55.399 56.048 0.024 0.000 1.141 355 H CB 0.029 29.825 29.762 0.058 0.000 1.550 355 H HN 0.279 nan 8.280 nan 0.000 0.547 356 L N 2.020 123.263 121.223 0.034 0.000 2.667 356 L HA -0.125 4.248 4.340 0.055 0.000 0.278 356 L C 0.735 177.616 176.870 0.018 0.000 1.217 356 L CA 0.268 55.115 54.840 0.011 0.000 0.935 356 L CB -0.536 41.507 42.059 -0.027 0.000 1.193 356 L HN 0.385 nan 8.230 nan 0.000 0.493 357 C N 6.093 125.418 119.300 0.042 0.000 2.155 357 C HA -0.085 4.409 4.460 0.055 0.000 0.396 357 C C 2.048 176.986 174.990 -0.087 0.000 1.545 357 C CA -0.242 58.789 59.018 0.021 0.000 1.442 357 C CB -1.174 26.632 27.740 0.110 0.000 2.553 357 C HN 0.839 nan 8.230 nan 0.000 0.598 358 L N 5.073 126.281 121.223 -0.025 0.000 2.291 358 L HA 0.099 4.473 4.340 0.055 0.000 0.214 358 L C 2.419 179.254 176.870 -0.058 0.000 1.120 358 L CA 1.456 56.282 54.840 -0.023 0.000 0.799 358 L CB -0.443 41.639 42.059 0.037 0.000 0.925 358 L HN 0.966 nan 8.230 nan 0.000 0.446 359 G N -0.599 108.155 108.800 -0.076 0.000 3.141 359 G HA2 -0.041 3.952 3.960 0.055 0.000 0.218 359 G HA3 -0.041 3.952 3.960 0.055 0.000 0.218 359 G C 1.342 176.098 174.900 -0.240 0.000 1.170 359 G CA -0.019 45.034 45.100 -0.079 0.000 0.769 359 G HN 0.517 nan 8.290 nan 0.000 0.546 360 Q N -0.230 119.232 119.800 -0.563 0.000 2.181 360 Q HA -0.191 4.183 4.340 0.055 0.000 0.205 360 Q C 1.775 177.305 176.000 -0.783 0.000 0.980 360 Q CA 1.344 56.428 55.803 -1.198 0.000 0.862 360 Q CB -0.507 27.141 28.738 -1.816 0.000 0.905 360 Q HN 0.471 nan 8.270 nan 0.000 0.429 361 H N 0.378 119.267 119.070 -0.302 0.000 2.363 361 H HA -0.048 4.541 4.556 0.056 0.000 0.301 361 H C 2.177 177.451 175.328 -0.090 0.000 1.074 361 H CA 1.348 57.298 56.048 -0.164 0.000 1.354 361 H CB -0.157 29.539 29.762 -0.110 0.000 1.397 361 H HN 0.268 nan 8.280 nan 0.000 0.516 362 L N 1.303 122.542 121.223 0.026 0.000 2.046 362 L HA -0.030 4.344 4.340 0.055 0.000 0.208 362 L C 2.507 179.396 176.870 0.031 0.000 1.077 362 L CA 1.750 56.609 54.840 0.032 0.000 0.747 362 L CB -0.918 41.160 42.059 0.033 0.000 0.896 362 L HN 0.162 nan 8.230 nan 0.000 0.432 363 A N -0.323 122.497 122.820 0.000 0.000 1.877 363 A HA -0.208 4.146 4.320 0.055 0.000 0.216 363 A C 2.431 180.085 177.584 0.116 0.000 1.186 363 A CA 1.742 53.822 52.037 0.072 0.000 0.620 363 A CB -0.550 18.527 19.000 0.129 0.000 0.822 363 A HN 0.491 nan 8.150 nan 0.000 0.443 364 R N -1.292 119.248 120.500 0.067 0.000 2.081 364 R HA -0.136 4.238 4.340 0.055 0.000 0.235 364 R C 2.457 178.837 176.300 0.132 0.000 1.131 364 R CA 1.603 57.769 56.100 0.109 0.000 0.960 364 R CB -0.294 30.047 30.300 0.067 0.000 0.856 364 R HN 0.379 nan 8.270 nan 0.000 0.436 365 R N 1.371 121.940 120.500 0.116 0.000 2.081 365 R HA -0.121 4.252 4.340 0.055 0.000 0.235 365 R C 1.848 178.270 176.300 0.203 0.000 1.131 365 R CA 1.685 57.866 56.100 0.134 0.000 0.960 365 R CB -0.189 30.174 30.300 0.105 0.000 0.856 365 R HN 0.307 nan 8.270 nan 0.000 0.436 366 E N -0.522 119.810 120.200 0.220 0.000 2.110 366 E HA -0.166 4.217 4.350 0.055 0.000 0.193 366 E C 1.956 178.835 176.600 0.465 0.000 0.988 366 E CA 1.438 58.065 56.400 0.378 0.000 0.804 366 E CB -0.126 29.702 29.700 0.214 0.000 0.745 366 E HN 0.366 nan 8.360 nan 0.000 0.458 367 I N 0.716 121.487 120.570 0.334 0.000 2.193 367 I HA -0.245 3.958 4.170 0.055 0.000 0.240 367 I C 2.347 178.603 176.117 0.233 0.000 1.084 367 I CA 0.965 62.459 61.300 0.323 0.000 1.365 367 I CB -0.179 38.020 38.000 0.332 0.000 1.064 367 I HN 0.072 nan 8.210 nan 0.000 0.410 368 I N 0.099 120.781 120.570 0.187 0.000 2.179 368 I HA -0.258 3.945 4.170 0.055 0.000 0.242 368 I C 2.571 178.764 176.117 0.128 0.000 1.088 368 I CA 1.220 62.598 61.300 0.130 0.000 1.357 368 I CB -0.353 37.711 38.000 0.107 0.000 1.051 368 I HN 0.007 nan 8.210 nan 0.000 0.409 369 V N 0.570 120.583 119.914 0.165 0.000 2.324 369 V HA -0.333 3.821 4.120 0.055 0.000 0.250 369 V C 2.501 178.662 176.094 0.112 0.000 1.060 369 V CA 2.535 64.927 62.300 0.154 0.000 1.042 369 V CB -0.955 31.009 31.823 0.234 0.000 0.650 369 V HN 0.493 nan 8.190 nan 0.000 0.450 370 T N 0.387 115.018 114.554 0.129 0.000 2.622 370 T HA -0.172 4.211 4.350 0.055 0.000 0.266 370 T C 1.866 176.597 174.700 0.052 0.000 1.047 370 T CA 1.875 64.009 62.100 0.057 0.000 1.159 370 T CB -0.359 68.602 68.868 0.155 0.000 0.863 370 T HN 0.307 nan 8.240 nan 0.000 0.422 371 L N 0.670 121.930 121.223 0.062 0.000 2.013 371 L HA -0.198 4.175 4.340 0.055 0.000 0.212 371 L C 2.661 179.579 176.870 0.080 0.000 1.073 371 L CA 1.757 56.628 54.840 0.051 0.000 0.753 371 L CB -0.554 41.526 42.059 0.036 0.000 0.890 371 L HN 0.253 nan 8.230 nan 0.000 0.432 372 K N -0.008 120.433 120.400 0.068 0.000 2.026 372 K HA -0.184 4.170 4.320 0.055 0.000 0.208 372 K C 2.058 178.689 176.600 0.051 0.000 1.048 372 K CA 1.366 57.687 56.287 0.057 0.000 0.929 372 K CB 0.065 32.596 32.500 0.053 0.000 0.713 372 K HN 0.165 nan 8.250 nan 0.000 0.439 373 E N -0.317 119.912 120.200 0.048 0.000 2.208 373 E HA -0.175 4.208 4.350 0.055 0.000 0.193 373 E C 1.669 178.263 176.600 -0.011 0.000 0.988 373 E CA 0.639 57.047 56.400 0.013 0.000 0.828 373 E CB -0.186 29.519 29.700 0.009 0.000 0.763 373 E HN 0.546 nan 8.360 nan 0.000 0.478 374 W N 1.194 122.384 121.300 -0.184 0.000 2.480 374 W HA 0.011 4.706 4.660 0.058 0.000 0.299 374 W C 1.707 178.113 176.519 -0.188 0.000 1.187 374 W CA 0.571 57.754 57.345 -0.270 0.000 1.347 374 W CB -0.328 28.904 29.460 -0.380 0.000 1.121 374 W HN -0.022 nan 8.180 nan 0.000 0.533 375 L N 0.399 121.773 121.223 0.252 0.000 2.201 375 L HA -0.176 4.197 4.340 0.055 0.000 0.212 375 L C 2.493 179.391 176.870 0.047 0.000 1.105 375 L CA 1.632 56.594 54.840 0.202 0.000 0.775 375 L CB -1.101 41.068 42.059 0.184 0.000 0.913 375 L HN -0.075 nan 8.230 nan 0.000 0.440 376 T N -0.765 113.790 114.554 0.001 0.000 3.023 376 T HA -0.050 4.333 4.350 0.055 0.000 0.266 376 T C 1.972 176.619 174.700 -0.088 0.000 1.093 376 T CA 1.094 63.176 62.100 -0.029 0.000 1.129 376 T CB 0.127 68.984 68.868 -0.019 0.000 0.899 376 T HN 0.318 nan 8.240 nan 0.000 0.491 377 R N -0.416 119.976 120.500 -0.181 0.000 2.164 377 R HA 0.391 4.764 4.340 0.055 0.000 0.198 377 R C 0.499 176.589 176.300 -0.351 0.000 1.028 377 R CA 0.443 56.389 56.100 -0.256 0.000 1.083 377 R CB 0.636 30.743 30.300 -0.322 0.000 1.026 377 R HN 0.311 nan 8.270 nan 0.000 0.514 378 I N 3.124 123.381 120.570 -0.522 0.000 2.905 378 I HA 0.182 4.386 4.170 0.055 0.000 0.297 378 I C -1.855 174.192 176.117 -0.118 0.000 1.358 378 I CA -1.562 59.397 61.300 -0.568 0.000 0.975 378 I CB 1.662 38.859 38.000 -1.339 0.000 1.857 378 I HN -0.088 nan 8.210 nan 0.000 0.612 379 P HA -0.096 nan 4.420 nan 0.000 0.218 379 P C -0.177 177.208 177.300 0.141 0.000 1.149 379 P CA 1.360 64.528 63.100 0.114 0.000 0.817 379 P CB 0.227 31.953 31.700 0.043 0.000 0.785 380 D N 0.586 121.063 120.400 0.129 0.000 2.381 380 D HA 0.442 5.115 4.640 0.055 0.000 0.235 380 D C -0.093 176.359 176.300 0.253 0.000 1.068 380 D CA -0.208 53.846 54.000 0.089 0.000 0.832 380 D CB 0.712 41.552 40.800 0.066 0.000 1.101 380 D HN 0.147 nan 8.370 nan 0.000 0.515 381 F N -0.700 119.317 119.950 0.112 0.000 2.693 381 F HA 0.706 5.266 4.527 0.056 0.000 0.309 381 F C -0.772 175.111 175.800 0.139 0.000 1.129 381 F CA -1.013 57.111 58.000 0.208 0.000 0.948 381 F CB 1.135 40.285 39.000 0.250 0.000 1.315 381 F HN 0.183 nan 8.300 nan 0.000 0.447 382 S N 0.824 116.728 115.700 0.340 0.000 2.720 382 S HA 0.752 5.255 4.470 0.055 0.000 0.287 382 S C -1.182 173.550 174.600 0.219 0.000 1.168 382 S CA -1.050 57.240 58.200 0.150 0.000 0.832 382 S CB 1.566 64.804 63.200 0.063 0.000 1.166 382 S HN 0.817 nan 8.310 nan 0.000 0.493 383 I N 1.813 122.449 120.570 0.110 0.000 2.441 383 I HA 0.422 4.625 4.170 0.055 0.000 0.287 383 I C 0.940 177.104 176.117 0.079 0.000 1.049 383 I CA -0.576 60.783 61.300 0.098 0.000 1.381 383 I CB 1.089 39.117 38.000 0.045 0.000 1.409 383 I HN 0.917 nan 8.210 nan 0.000 0.523 384 A N 9.614 132.482 122.820 0.079 0.000 2.548 384 A HA 0.198 4.551 4.320 0.055 0.000 0.247 384 A C -1.992 175.612 177.584 0.032 0.000 1.067 384 A CA -0.876 51.190 52.037 0.049 0.000 0.757 384 A CB -0.796 18.228 19.000 0.039 0.000 0.996 384 A HN 0.489 nan 8.150 nan 0.000 0.504 385 P HA 0.108 nan 4.420 nan 0.000 0.266 385 P C 1.105 178.412 177.300 0.012 0.000 1.193 385 P CA 1.372 64.480 63.100 0.014 0.000 0.770 385 P CB 0.654 32.360 31.700 0.010 0.000 0.836 386 G N 1.879 110.684 108.800 0.009 0.000 2.458 386 G HA2 -0.311 3.682 3.960 0.055 0.000 0.237 386 G HA3 -0.311 3.682 3.960 0.055 0.000 0.237 386 G C 0.499 175.405 174.900 0.010 0.000 1.113 386 G CA 0.313 45.417 45.100 0.008 0.000 0.655 386 G HN 0.916 nan 8.290 nan 0.000 0.513 387 A N 0.984 123.812 122.820 0.014 0.000 2.573 387 A HA 0.425 4.778 4.320 0.055 0.000 0.250 387 A C 0.666 178.256 177.584 0.011 0.000 1.049 387 A CA 0.984 53.030 52.037 0.016 0.000 0.767 387 A CB 0.127 19.142 19.000 0.025 0.000 0.965 387 A HN 0.448 nan 8.150 nan 0.000 0.514 388 Q N 2.915 122.720 119.800 0.009 0.000 2.571 388 Q HA 0.213 4.586 4.340 0.055 0.000 0.222 388 Q C -0.115 175.883 176.000 -0.002 0.000 1.167 388 Q CA -0.357 55.447 55.803 0.001 0.000 0.966 388 Q CB 0.493 29.233 28.738 0.003 0.000 1.274 388 Q HN 0.642 nan 8.270 nan 0.000 0.552 389 I N 2.192 122.757 120.570 -0.010 0.000 2.742 389 I HA -0.101 4.102 4.170 0.055 0.000 0.287 389 I C 0.791 176.882 176.117 -0.044 0.000 1.186 389 I CA 0.786 62.080 61.300 -0.010 0.000 1.417 389 I CB -0.192 37.803 38.000 -0.009 0.000 1.377 389 I HN 0.329 nan 8.210 nan 0.000 0.556 390 Q N 5.905 125.714 119.800 0.014 0.000 2.282 390 Q HA 0.419 4.792 4.340 0.055 0.000 0.260 390 Q C -0.698 175.409 176.000 0.179 0.000 0.964 390 Q CA -0.584 55.243 55.803 0.040 0.000 0.880 390 Q CB 2.227 30.999 28.738 0.056 0.000 1.286 390 Q HN 0.594 nan 8.270 nan 0.000 0.445 391 H N 0.558 119.688 119.070 0.101 0.000 2.595 391 H HA 0.511 5.098 4.556 0.052 0.000 0.346 391 H C -0.696 174.716 175.328 0.141 0.000 1.181 391 H CA -0.914 55.221 56.048 0.146 0.000 1.242 391 H CB 1.851 31.769 29.762 0.260 0.000 1.652 391 H HN 0.242 nan 8.280 nan 0.000 0.548 392 K N 0.950 121.518 120.400 0.280 0.000 2.468 392 K HA 0.293 4.646 4.320 0.055 0.000 0.252 392 K C -1.329 175.414 176.600 0.238 0.000 0.932 392 K CA -0.490 55.925 56.287 0.213 0.000 0.794 392 K CB 2.324 34.915 32.500 0.152 0.000 1.241 392 K HN 0.464 nan 8.250 nan 0.000 0.428 393 S N 1.521 117.366 115.700 0.241 0.000 2.565 393 S HA 0.915 5.418 4.470 0.055 0.000 0.290 393 S C -0.382 174.350 174.600 0.221 0.000 1.150 393 S CA 0.197 58.567 58.200 0.283 0.000 1.058 393 S CB 1.370 64.779 63.200 0.348 0.000 1.032 393 S HN 0.886 nan 8.310 nan 0.000 0.510 394 G N 2.576 111.468 108.800 0.154 0.000 2.364 394 G HA2 0.226 4.219 3.960 0.055 0.000 0.286 394 G HA3 0.226 4.219 3.960 0.055 0.000 0.286 394 G C 0.225 175.047 174.900 -0.131 0.000 1.241 394 G CA -0.439 44.643 45.100 -0.029 0.000 0.887 394 G HN 0.536 nan 8.290 nan 0.000 0.484 395 I N -0.096 120.359 120.570 -0.193 0.000 2.264 395 I HA -0.005 4.198 4.170 0.055 0.000 0.248 395 I C 0.904 176.889 176.117 -0.219 0.000 1.111 395 I CA 1.529 62.612 61.300 -0.362 0.000 1.382 395 I CB -0.680 36.938 38.000 -0.636 0.000 1.060 395 I HN 0.030 nan 8.210 nan 0.000 0.418 396 V N 1.011 120.882 119.914 -0.072 0.000 2.443 396 V HA 0.262 4.415 4.120 0.055 0.000 0.293 396 V C 0.111 176.227 176.094 0.037 0.000 1.021 396 V CA -0.572 61.711 62.300 -0.028 0.000 0.848 396 V CB 1.738 33.586 31.823 0.041 0.000 0.998 396 V HN 0.100 nan 8.190 nan 0.000 0.424 397 S N 2.765 118.481 115.700 0.027 0.000 2.601 397 S HA 0.812 5.316 4.470 0.055 0.000 0.271 397 S C 0.473 175.242 174.600 0.281 0.000 1.305 397 S CA 0.042 58.328 58.200 0.143 0.000 1.022 397 S CB 1.632 64.880 63.200 0.080 0.000 0.940 397 S HN 1.103 nan 8.310 nan 0.000 0.525 398 G N -0.135 108.803 108.800 0.230 0.000 2.727 398 G HA2 0.584 4.578 3.960 0.055 0.000 0.289 398 G HA3 0.584 4.578 3.960 0.055 0.000 0.289 398 G C -1.687 173.071 174.900 -0.237 0.000 1.418 398 G CA -0.546 44.545 45.100 -0.015 0.000 0.818 398 G HN 0.604 nan 8.290 nan 0.000 0.486 399 V N 0.746 120.393 119.914 -0.444 0.000 2.370 399 V HA 0.271 4.424 4.120 0.055 0.000 0.283 399 V C 1.284 177.333 176.094 -0.075 0.000 1.023 399 V CA -0.255 61.878 62.300 -0.278 0.000 0.857 399 V CB 1.196 32.762 31.823 -0.428 0.000 0.985 399 V HN 0.963 nan 8.190 nan 0.000 0.443 400 Q N 3.840 123.655 119.800 0.025 0.000 1.975 400 Q HA 0.032 4.405 4.340 0.055 0.000 0.205 400 Q C 0.665 176.682 176.000 0.028 0.000 0.990 400 Q CA 1.982 57.807 55.803 0.037 0.000 0.845 400 Q CB 0.134 28.909 28.738 0.061 0.000 0.913 400 Q HN 0.952 nan 8.270 nan 0.000 0.420 401 A N -0.575 122.267 122.820 0.037 0.000 2.572 401 A HA 0.594 4.947 4.320 0.055 0.000 0.295 401 A C -1.726 175.892 177.584 0.057 0.000 1.072 401 A CA -0.645 51.419 52.037 0.046 0.000 0.691 401 A CB 1.615 20.643 19.000 0.046 0.000 1.291 401 A HN 0.292 nan 8.150 nan 0.000 0.404 402 L N 2.882 124.158 121.223 0.088 0.000 2.489 402 L HA 0.362 4.735 4.340 0.055 0.000 0.257 402 L C -2.666 174.287 176.870 0.137 0.000 1.215 402 L CA -1.668 53.233 54.840 0.102 0.000 0.915 402 L CB 2.285 44.415 42.059 0.118 0.000 1.146 402 L HN 0.511 nan 8.230 nan 0.000 0.494 403 P HA 0.233 nan 4.420 nan 0.000 0.281 403 P C -0.897 176.488 177.300 0.142 0.000 1.286 403 P CA -0.067 63.102 63.100 0.114 0.000 0.772 403 P CB 1.205 32.947 31.700 0.071 0.000 0.862 404 L N 4.056 125.408 121.223 0.215 0.000 2.322 404 L HA 0.733 5.106 4.340 0.055 0.000 0.269 404 L C 0.547 177.568 176.870 0.252 0.000 1.012 404 L CA -1.204 53.825 54.840 0.315 0.000 0.815 404 L CB 2.089 44.433 42.059 0.475 0.000 1.295 404 L HN 0.223 nan 8.230 nan 0.000 0.438 405 V N -1.180 118.918 119.914 0.307 0.000 3.049 405 V HA 0.809 4.962 4.120 0.055 0.000 0.309 405 V C -1.831 174.470 176.094 0.345 0.000 1.148 405 V CA -0.563 61.777 62.300 0.067 0.000 0.990 405 V CB 1.792 33.619 31.823 0.008 0.000 1.039 405 V HN 0.965 nan 8.190 nan 0.000 0.430 406 W N 1.141 122.502 121.300 0.103 0.000 3.275 406 W HA 0.718 5.411 4.660 0.055 0.000 0.306 406 W C -1.668 174.881 176.519 0.050 0.000 1.259 406 W CA -0.743 56.663 57.345 0.102 0.000 1.194 406 W CB 0.868 30.414 29.460 0.143 0.000 1.375 406 W HN 0.721 nan 8.180 nan 0.000 0.564 407 D N 2.848 123.403 120.400 0.258 0.000 2.336 407 D HA 0.306 4.979 4.640 0.055 0.000 0.249 407 D C -1.389 175.042 176.300 0.218 0.000 1.213 407 D CA -2.326 51.759 54.000 0.141 0.000 0.870 407 D CB 1.741 42.603 40.800 0.103 0.000 1.076 407 D HN 0.090 nan 8.370 nan 0.000 0.483 408 P HA -0.165 nan 4.420 nan 0.000 0.218 408 P C 0.893 178.263 177.300 0.118 0.000 1.146 408 P CA 1.435 64.642 63.100 0.179 0.000 0.820 408 P CB 0.191 31.940 31.700 0.082 0.000 0.778 409 A N -0.688 122.182 122.820 0.083 0.000 2.067 409 A HA -0.130 4.224 4.320 0.055 0.000 0.219 409 A C 1.987 179.604 177.584 0.055 0.000 1.158 409 A CA 2.004 54.074 52.037 0.055 0.000 0.661 409 A CB -1.645 17.379 19.000 0.040 0.000 0.801 409 A HN 0.352 nan 8.150 nan 0.000 0.452 410 T N -2.304 112.298 114.554 0.080 0.000 3.107 410 T HA 0.173 4.556 4.350 0.055 0.000 0.249 410 T C 0.824 175.547 174.700 0.039 0.000 1.096 410 T CA 0.661 62.799 62.100 0.063 0.000 1.012 410 T CB -0.859 68.058 68.868 0.083 0.000 0.977 410 T HN 0.530 nan 8.240 nan 0.000 0.527 411 T N -0.204 114.371 114.554 0.036 0.000 2.897 411 T HA 0.609 4.992 4.350 0.055 0.000 0.278 411 T C -0.673 174.008 174.700 -0.032 0.000 0.981 411 T CA -0.951 61.131 62.100 -0.030 0.000 0.973 411 T CB 1.700 70.545 68.868 -0.039 0.000 1.092 411 T HN 0.595 nan 8.240 nan 0.000 0.543 412 K N -0.217 120.143 120.400 -0.066 0.000 2.543 412 K HA 0.676 5.029 4.320 0.055 0.000 0.255 412 K C -1.230 175.330 176.600 -0.066 0.000 0.934 412 K CA -1.120 55.138 56.287 -0.049 0.000 0.810 412 K CB 1.855 34.333 32.500 -0.037 0.000 1.315 412 K HN 0.820 nan 8.250 nan 0.000 0.433 413 A N 2.668 125.460 122.820 -0.046 0.000 2.316 413 A HA 0.655 5.008 4.320 0.055 0.000 0.284 413 A C -0.359 177.201 177.584 -0.039 0.000 1.115 413 A CA -0.516 51.493 52.037 -0.048 0.000 0.812 413 A CB 0.815 19.797 19.000 -0.030 0.000 1.064 413 A HN 0.491 nan 8.150 nan 0.000 0.489 414 V N 0.000 119.890 119.914 -0.041 0.000 2.409 414 V HA 0.000 4.153 4.120 0.055 0.000 0.244 414 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 414 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556