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 1r56_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVKAARYGKD NVRVYKVHKD EKTGVQTVYE MTVCVLLEGE IETSYTKADN DATA SEQUENCE SVIVATDSIK NTIYITAKQN PVTPPELFGS ILGTHFIEKY NHIHAAHVNI DATA SEQUENCE VCHRWTRMDI DGKPHPHSFI RDSEEKRNVQ VDVVEGKGID IKSSLSGLTV DATA SEQUENCE LKSTNSQFWG FLRDEYTTLK ETWDRILSTD VDATWQWKNF SGLQEVRSHV DATA SEQUENCE PKFDATWATA REVTLKTFAE DNSASVQATM YKMAEQILAR QQLIETVEYS DATA SEQUENCE LPNKHYFEID LSWHKGLQNT GKNAEVFAPQ SDPNGLIKCT VGRS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.043 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 V N 3.857 123.736 119.914 -0.059 0.000 2.439 3 V HA 0.144 4.264 4.120 0.000 0.000 0.271 3 V C 1.060 177.099 176.094 -0.092 0.000 1.040 3 V CA 0.259 62.489 62.300 -0.117 0.000 1.002 3 V CB 0.682 32.403 31.823 -0.170 0.000 1.000 3 V HN 0.894 nan 8.190 nan 0.000 0.477 4 K N 3.549 123.894 120.400 -0.092 0.000 2.284 4 K HA 0.408 4.728 4.320 0.000 0.000 0.198 4 K C 0.519 177.078 176.600 -0.068 0.000 1.048 4 K CA 0.825 57.073 56.287 -0.064 0.000 0.987 4 K CB 0.757 33.225 32.500 -0.053 0.000 0.800 4 K HN 0.698 nan 8.250 nan 0.000 0.486 5 A N 0.581 123.340 122.820 -0.102 0.000 2.594 5 A HA 0.737 5.057 4.320 0.000 0.000 0.295 5 A C -1.736 175.754 177.584 -0.157 0.000 1.071 5 A CA -0.417 51.564 52.037 -0.093 0.000 0.685 5 A CB 1.847 20.806 19.000 -0.068 0.000 1.285 5 A HN 0.091 nan 8.150 nan 0.000 0.405 6 A N 0.843 123.595 122.820 -0.113 0.000 2.589 6 A HA 0.926 5.246 4.320 0.000 0.000 0.296 6 A C -0.676 176.936 177.584 0.047 0.000 1.062 6 A CA -0.427 51.536 52.037 -0.123 0.000 0.686 6 A CB 1.495 20.326 19.000 -0.281 0.000 1.282 6 A HN 1.136 nan 8.150 nan 0.000 0.404 7 R N -0.089 120.491 120.500 0.134 0.000 2.634 7 R HA 0.637 4.977 4.340 0.000 0.000 0.263 7 R C -2.015 174.439 176.300 0.256 0.000 1.060 7 R CA -0.545 55.647 56.100 0.154 0.000 0.898 7 R CB 2.064 32.392 30.300 0.045 0.000 1.253 7 R HN 1.394 nan 8.270 nan 0.000 0.461 8 Y N -0.657 119.648 120.300 0.007 0.000 2.677 8 Y HA 0.800 5.350 4.550 0.000 0.000 0.334 8 Y C -0.686 175.170 175.900 -0.073 0.000 1.196 8 Y CA -0.157 57.935 58.100 -0.014 0.000 1.059 8 Y CB 1.068 39.531 38.460 0.005 0.000 1.315 8 Y HN 0.806 nan 8.280 nan 0.000 0.455 9 G N 1.657 110.237 108.800 -0.367 0.000 2.399 9 G HA2 0.417 4.378 3.960 0.000 0.000 0.256 9 G HA3 0.417 4.378 3.960 0.000 0.000 0.256 9 G C -2.195 172.587 174.900 -0.198 0.000 1.236 9 G CA -1.073 43.745 45.100 -0.469 0.000 0.914 9 G HN 0.576 nan 8.290 nan 0.000 0.482 10 K N 0.644 120.930 120.400 -0.190 0.000 2.323 10 K HA 0.654 4.974 4.320 0.000 0.000 0.259 10 K C -1.467 175.078 176.600 -0.091 0.000 0.947 10 K CA -0.686 55.535 56.287 -0.110 0.000 0.819 10 K CB 1.704 34.138 32.500 -0.111 0.000 1.109 10 K HN 0.500 nan 8.250 nan 0.000 0.429 11 D N 1.734 122.102 120.400 -0.054 0.000 2.340 11 D HA 0.390 5.030 4.640 0.000 0.000 0.243 11 D C -0.494 175.796 176.300 -0.017 0.000 0.988 11 D CA 0.137 54.115 54.000 -0.036 0.000 0.959 11 D CB 0.776 41.562 40.800 -0.025 0.000 1.226 11 D HN 0.598 nan 8.370 nan 0.000 0.509 12 N N 0.489 119.188 118.700 -0.002 0.000 2.740 12 N HA -0.138 4.602 4.740 0.000 0.000 0.248 12 N C -0.912 174.615 175.510 0.028 0.000 1.062 12 N CA 0.367 53.429 53.050 0.021 0.000 0.704 12 N CB -1.300 37.199 38.487 0.020 0.000 0.968 12 N HN 0.141 nan 8.380 nan 0.000 0.547 13 V N 1.316 121.237 119.914 0.012 0.000 2.389 13 V HA 0.130 4.251 4.120 0.000 0.000 0.264 13 V C 1.204 177.348 176.094 0.083 0.000 1.049 13 V CA -0.239 62.065 62.300 0.007 0.000 0.932 13 V CB 0.738 32.494 31.823 -0.112 0.000 1.011 13 V HN 0.075 nan 8.190 nan 0.000 0.475 14 R N 3.746 124.334 120.500 0.146 0.000 2.298 14 R HA 0.608 4.949 4.340 0.000 0.000 0.310 14 R C -1.012 175.459 176.300 0.285 0.000 1.068 14 R CA -0.347 55.865 56.100 0.187 0.000 0.957 14 R CB 1.349 31.732 30.300 0.138 0.000 1.003 14 R HN 0.512 nan 8.270 nan 0.000 0.454 15 V N 4.139 124.215 119.914 0.270 0.000 2.623 15 V HA 0.247 4.367 4.120 0.000 0.000 0.304 15 V C -1.285 174.970 176.094 0.269 0.000 1.054 15 V CA -0.985 61.500 62.300 0.308 0.000 0.882 15 V CB 1.610 33.589 31.823 0.260 0.000 1.002 15 V HN 0.653 nan 8.190 nan 0.000 0.424 16 Y N 4.257 124.615 120.300 0.097 0.000 2.429 16 Y HA 0.753 5.303 4.550 0.000 0.000 0.342 16 Y C -0.449 175.466 175.900 0.025 0.000 1.004 16 Y CA -0.812 57.325 58.100 0.061 0.000 1.075 16 Y CB 1.708 40.181 38.460 0.021 0.000 1.214 16 Y HN 0.609 nan 8.280 nan 0.000 0.455 17 K N 5.761 125.906 120.400 -0.425 0.000 2.513 17 K HA 0.579 4.900 4.320 0.000 0.000 0.251 17 K C -2.238 174.090 176.600 -0.453 0.000 0.939 17 K CA -0.856 55.268 56.287 -0.273 0.000 0.793 17 K CB 2.210 34.644 32.500 -0.109 0.000 1.241 17 K HN 0.625 nan 8.250 nan 0.000 0.431 18 V N 4.613 124.380 119.914 -0.246 0.000 2.483 18 V HA 0.372 4.493 4.120 0.000 0.000 0.295 18 V C -0.995 175.125 176.094 0.044 0.000 1.035 18 V CA -0.396 61.820 62.300 -0.139 0.000 0.896 18 V CB 1.382 33.203 31.823 -0.004 0.000 0.986 18 V HN 0.841 nan 8.190 nan 0.000 0.447 19 H N 6.850 125.925 119.070 0.009 0.000 2.511 19 H HA 0.489 5.045 4.556 0.000 0.000 0.328 19 H C -1.003 174.353 175.328 0.047 0.000 1.044 19 H CA -0.716 55.365 56.048 0.056 0.000 1.212 19 H CB 1.302 31.143 29.762 0.132 0.000 1.428 19 H HN 0.668 nan 8.280 nan 0.000 0.483 20 K N 4.130 124.281 120.400 -0.415 0.000 2.265 20 K HA 0.115 4.435 4.320 0.000 0.000 0.267 20 K C -0.669 175.714 176.600 -0.362 0.000 0.994 20 K CA -0.914 55.226 56.287 -0.246 0.000 0.860 20 K CB 1.701 34.124 32.500 -0.129 0.000 1.099 20 K HN 0.511 nan 8.250 nan 0.000 0.448 21 D N 3.064 123.397 120.400 -0.111 0.000 2.313 21 D HA 0.066 4.706 4.640 0.000 0.000 0.239 21 D C 1.070 177.359 176.300 -0.018 0.000 1.142 21 D CA 0.123 54.111 54.000 -0.019 0.000 0.847 21 D CB 1.359 42.229 40.800 0.118 0.000 1.082 21 D HN 0.705 nan 8.370 nan 0.000 0.480 22 E N 4.676 124.858 120.200 -0.031 0.000 2.072 22 E HA -0.201 4.150 4.350 0.000 0.000 0.191 22 E C 1.680 178.279 176.600 -0.002 0.000 0.985 22 E CA 1.245 57.633 56.400 -0.020 0.000 0.801 22 E CB -0.398 nan 29.700 nan 0.000 0.750 22 E HN 0.582 nan 8.360 nan 0.000 0.452 23 K N 0.077 120.482 120.400 0.008 0.000 1.971 23 K HA -0.178 4.142 4.320 0.000 0.000 0.221 23 K C 2.655 179.264 176.600 0.014 0.000 1.050 23 K CA 2.559 58.853 56.287 0.013 0.000 0.967 23 K CB -0.628 31.885 32.500 0.022 0.000 0.733 23 K HN 0.537 nan 8.250 nan 0.000 0.445 24 T N -2.927 111.641 114.554 0.023 0.000 3.023 24 T HA 0.070 4.420 4.350 0.000 0.000 0.266 24 T C 1.417 176.128 174.700 0.018 0.000 1.093 24 T CA 1.253 63.365 62.100 0.020 0.000 1.129 24 T CB -0.181 68.704 68.868 0.029 0.000 0.899 24 T HN 0.584 nan 8.240 nan 0.000 0.491 25 G N 0.539 109.353 108.800 0.024 0.000 2.184 25 G HA2 -0.234 3.726 3.960 0.000 0.000 0.264 25 G HA3 -0.234 3.726 3.960 0.000 0.000 0.264 25 G C 0.113 175.046 174.900 0.056 0.000 0.975 25 G CA 0.096 45.214 45.100 0.029 0.000 0.642 25 G HN 0.745 nan 8.290 nan 0.000 0.536 26 V N 1.719 121.668 119.914 0.058 0.000 2.488 26 V HA 0.370 4.490 4.120 0.000 0.000 0.277 26 V C 0.689 176.867 176.094 0.140 0.000 1.046 26 V CA 0.102 62.450 62.300 0.079 0.000 0.986 26 V CB 1.398 33.260 31.823 0.065 0.000 0.989 26 V HN 0.475 nan 8.190 nan 0.000 0.475 27 Q N 2.721 122.634 119.800 0.188 0.000 2.226 27 Q HA 0.633 4.973 4.340 0.000 0.000 0.256 27 Q C -0.738 175.463 176.000 0.336 0.000 0.962 27 Q CA -0.585 55.364 55.803 0.243 0.000 0.887 27 Q CB 2.201 31.088 28.738 0.250 0.000 1.282 27 Q HN 0.713 nan 8.270 nan 0.000 0.449 28 T N 0.927 115.609 114.554 0.213 0.000 2.928 28 T HA 0.420 4.770 4.350 0.000 0.000 0.296 28 T C -0.788 173.691 174.700 -0.368 0.000 1.000 28 T CA -0.689 61.418 62.100 0.012 0.000 0.989 28 T CB 1.334 70.203 68.868 0.001 0.000 1.005 28 T HN 0.468 nan 8.240 nan 0.000 0.442 29 V N 1.511 120.933 119.914 -0.819 0.000 2.581 29 V HA 0.852 4.972 4.120 0.000 0.000 0.303 29 V C -1.714 173.771 176.094 -1.015 0.000 1.041 29 V CA -0.856 60.860 62.300 -0.974 0.000 0.907 29 V CB 1.070 32.201 31.823 -1.154 0.000 0.994 29 V HN 0.819 nan 8.190 nan 0.000 0.442 30 Y N 1.919 121.949 120.300 -0.450 0.000 2.425 30 Y HA 0.762 5.313 4.550 0.000 0.000 0.344 30 Y C 0.001 175.799 175.900 -0.169 0.000 0.969 30 Y CA -0.562 57.400 58.100 -0.229 0.000 1.052 30 Y CB 2.140 40.463 38.460 -0.227 0.000 1.215 30 Y HN 0.899 nan 8.280 nan 0.000 0.451 31 E N 5.098 125.413 120.200 0.192 0.000 2.292 31 E HA 0.749 5.099 4.350 0.000 0.000 0.272 31 E C -1.282 175.492 176.600 0.291 0.000 0.881 31 E CA -0.870 55.704 56.400 0.289 0.000 0.754 31 E CB 1.698 31.706 29.700 0.513 0.000 1.201 31 E HN 0.739 nan 8.360 nan 0.000 0.425 32 M N 0.813 120.583 119.600 0.283 0.000 2.773 32 M HA 0.542 5.022 4.480 0.000 0.000 0.270 32 M C -1.633 174.822 176.300 0.258 0.000 1.238 32 M CA -0.723 54.701 55.300 0.206 0.000 0.832 32 M CB 2.222 34.851 32.600 0.049 0.000 1.672 32 M HN 0.298 nan 8.290 nan 0.000 0.480 33 T N 1.652 116.323 114.554 0.196 0.000 2.812 33 T HA 0.678 5.028 4.350 0.000 0.000 0.282 33 T C -0.813 173.935 174.700 0.080 0.000 0.990 33 T CA -0.476 61.728 62.100 0.175 0.000 0.960 33 T CB 1.779 70.781 68.868 0.222 0.000 0.948 33 T HN 0.496 nan 8.240 nan 0.000 0.438 34 V N 2.138 122.091 119.914 0.065 0.000 2.715 34 V HA 0.689 4.809 4.120 0.000 0.000 0.310 34 V C -0.193 175.897 176.094 -0.008 0.000 1.054 34 V CA -0.868 61.453 62.300 0.034 0.000 0.928 34 V CB 1.872 33.731 31.823 0.061 0.000 1.007 34 V HN 1.073 nan 8.190 nan 0.000 0.437 35 C N 4.526 123.809 119.300 -0.028 0.000 2.482 35 C HA 0.841 5.301 4.460 0.000 0.000 0.317 35 C C -0.814 174.126 174.990 -0.083 0.000 1.197 35 C CA -0.178 58.807 59.018 -0.055 0.000 1.432 35 C CB 0.789 28.503 27.740 -0.043 0.000 2.062 35 C HN 0.722 nan 8.230 nan 0.000 0.471 36 V N 7.425 127.257 119.914 -0.135 0.000 2.443 36 V HA 0.478 4.598 4.120 0.000 0.000 0.293 36 V C -0.360 175.572 176.094 -0.270 0.000 1.021 36 V CA -0.268 61.908 62.300 -0.207 0.000 0.848 36 V CB 1.466 33.122 31.823 -0.279 0.000 0.998 36 V HN 0.809 nan 8.190 nan 0.000 0.424 37 L N 6.002 127.103 121.223 -0.204 0.000 2.329 37 L HA 0.652 4.992 4.340 0.000 0.000 0.279 37 L C -0.638 176.096 176.870 -0.226 0.000 1.014 37 L CA -0.486 54.234 54.840 -0.199 0.000 0.814 37 L CB 1.834 43.863 42.059 -0.050 0.000 1.257 37 L HN 0.395 nan 8.230 nan 0.000 0.424 38 L N 2.463 123.468 121.223 -0.363 0.000 2.330 38 L HA 0.606 4.947 4.340 0.000 0.000 0.271 38 L C -0.450 176.374 176.870 -0.077 0.000 1.013 38 L CA -0.694 53.959 54.840 -0.312 0.000 0.816 38 L CB 2.144 43.899 42.059 -0.507 0.000 1.287 38 L HN 0.598 nan 8.230 nan 0.000 0.435 39 E N 0.314 120.493 120.200 -0.036 0.000 2.317 39 E HA 0.754 5.104 4.350 0.000 0.000 0.270 39 E C -0.507 176.081 176.600 -0.020 0.000 0.885 39 E CA -0.621 55.808 56.400 0.049 0.000 0.760 39 E CB 2.923 32.697 29.700 0.123 0.000 1.227 39 E HN 0.790 nan 8.360 nan 0.000 0.434 40 G N 1.208 110.016 108.800 0.013 0.000 2.392 40 G HA2 0.042 4.002 3.960 0.000 0.000 0.260 40 G HA3 0.042 4.002 3.960 0.000 0.000 0.260 40 G C -1.315 173.625 174.900 0.066 0.000 1.226 40 G CA -0.856 44.209 45.100 -0.057 0.000 0.913 40 G HN 0.410 nan 8.290 nan 0.000 0.483 41 E N 1.072 121.314 120.200 0.070 0.000 1.892 41 E HA 0.324 4.674 4.350 0.000 0.000 0.271 41 E C 0.766 177.470 176.600 0.172 0.000 1.146 41 E CA 0.007 56.504 56.400 0.160 0.000 1.096 41 E CB -0.126 29.701 29.700 0.213 0.000 1.155 41 E HN 0.477 nan 8.360 nan 0.000 0.458 42 I N -1.994 118.664 120.570 0.148 0.000 4.225 42 I HA 0.225 4.396 4.170 0.000 0.000 0.327 42 I C 0.762 176.993 176.117 0.191 0.000 1.422 42 I CA -0.304 61.086 61.300 0.150 0.000 1.150 42 I CB 0.546 38.627 38.000 0.134 0.000 1.192 42 I HN -0.031 nan 8.210 nan 0.000 0.440 43 E N 2.137 122.441 120.200 0.173 0.000 2.130 43 E HA -0.212 4.138 4.350 0.000 0.000 0.196 43 E C 2.250 178.969 176.600 0.198 0.000 0.998 43 E CA 2.625 59.138 56.400 0.188 0.000 0.806 43 E CB -0.549 29.205 29.700 0.091 0.000 0.738 43 E HN 0.740 nan 8.360 nan 0.000 0.459 44 T N -1.823 112.796 114.554 0.109 0.000 2.962 44 T HA -0.129 4.221 4.350 0.000 0.000 0.270 44 T C 1.927 176.631 174.700 0.006 0.000 1.088 44 T CA 1.139 63.272 62.100 0.055 0.000 1.127 44 T CB -0.429 68.455 68.868 0.027 0.000 0.883 44 T HN 0.213 nan 8.240 nan 0.000 0.493 45 S N 0.612 116.286 115.700 -0.044 0.000 2.399 45 S HA -0.098 4.372 4.470 0.000 0.000 0.231 45 S C 1.714 176.151 174.600 -0.273 0.000 1.022 45 S CA 0.610 58.683 58.200 -0.212 0.000 0.983 45 S CB -0.892 62.078 63.200 -0.384 0.000 0.803 45 S HN 0.652 nan 8.310 nan 0.000 0.480 46 Y N 2.762 123.026 120.300 -0.060 0.000 2.176 46 Y HA 0.004 4.554 4.550 0.000 0.000 0.291 46 Y C 3.421 179.302 175.900 -0.031 0.000 1.122 46 Y CA 1.319 59.391 58.100 -0.045 0.000 1.128 46 Y CB -1.183 37.256 38.460 -0.036 0.000 1.005 46 Y HN 0.472 nan 8.280 nan 0.000 0.509 47 T N -1.644 112.999 114.554 0.149 0.000 2.857 47 T HA -0.058 4.292 4.350 0.000 0.000 0.266 47 T C 1.249 175.969 174.700 0.033 0.000 1.048 47 T CA 1.077 63.223 62.100 0.076 0.000 1.139 47 T CB -0.086 68.820 68.868 0.062 0.000 0.874 47 T HN 0.168 nan 8.240 nan 0.000 0.455 48 K N 0.983 121.392 120.400 0.016 0.000 2.402 48 K HA 0.637 4.957 4.320 0.000 0.000 0.204 48 K C 0.976 177.561 176.600 -0.025 0.000 1.056 48 K CA 0.352 56.637 56.287 -0.003 0.000 1.069 48 K CB 0.736 33.234 32.500 -0.002 0.000 0.888 48 K HN 0.447 nan 8.250 nan 0.000 0.546 49 A N 2.521 125.313 122.820 -0.046 0.000 2.869 49 A HA -0.195 4.126 4.320 0.000 0.000 0.280 49 A C -0.293 177.246 177.584 -0.075 0.000 1.458 49 A CA 1.125 53.118 52.037 -0.074 0.000 0.776 49 A CB -2.226 16.741 19.000 -0.054 0.000 1.028 49 A HN 0.484 nan 8.150 nan 0.000 0.547 50 D N -0.262 120.093 120.400 -0.074 0.000 2.347 50 D HA 0.501 5.142 4.640 0.000 0.000 0.235 50 D C 0.930 177.173 176.300 -0.095 0.000 1.149 50 D CA -0.353 53.607 54.000 -0.067 0.000 0.850 50 D CB 0.340 41.114 40.800 -0.043 0.000 1.061 50 D HN 0.195 nan 8.370 nan 0.000 0.487 51 N N 1.461 120.106 118.700 -0.092 0.000 2.422 51 N HA -0.103 4.637 4.740 0.000 0.000 0.181 51 N C 1.547 177.009 175.510 -0.079 0.000 1.080 51 N CA 0.347 53.334 53.050 -0.105 0.000 0.893 51 N CB 0.127 38.560 38.487 -0.090 0.000 0.973 51 N HN 0.506 nan 8.380 nan 0.000 0.456 52 S N -0.061 115.600 115.700 -0.064 0.000 2.469 52 S HA -0.097 4.373 4.470 0.000 0.000 0.238 52 S C 1.844 176.399 174.600 -0.076 0.000 0.998 52 S CA 1.026 59.191 58.200 -0.059 0.000 0.957 52 S CB -0.609 62.559 63.200 -0.054 0.000 0.764 52 S HN 0.166 nan 8.310 nan 0.000 0.514 53 V N -1.609 118.264 119.914 -0.068 0.000 3.608 53 V HA 0.428 4.549 4.120 0.000 0.000 0.269 53 V C 0.557 176.706 176.094 0.091 0.000 1.245 53 V CA -0.320 61.963 62.300 -0.029 0.000 1.138 53 V CB -0.787 31.053 31.823 0.028 0.000 0.841 53 V HN 0.370 nan 8.190 nan 0.000 0.451 54 I N 2.174 122.729 120.570 -0.024 0.000 2.312 54 I HA 0.280 4.450 4.170 0.000 0.000 0.291 54 I C -0.017 176.112 176.117 0.021 0.000 1.031 54 I CA -0.274 60.989 61.300 -0.061 0.000 1.293 54 I CB 1.309 39.184 38.000 -0.207 0.000 1.403 54 I HN -0.013 nan 8.210 nan 0.000 0.484 55 V N 7.028 126.992 119.914 0.082 0.000 2.405 55 V HA 0.217 4.338 4.120 0.000 0.000 0.264 55 V C 1.066 177.232 176.094 0.119 0.000 1.048 55 V CA -0.707 61.590 62.300 -0.006 0.000 0.966 55 V CB 0.796 32.475 31.823 -0.240 0.000 1.015 55 V HN 0.875 nan 8.190 nan 0.000 0.477 56 A N 4.419 127.285 122.820 0.077 0.000 2.587 56 A HA 0.179 4.499 4.320 0.000 0.000 0.233 56 A C 1.707 179.345 177.584 0.090 0.000 1.049 56 A CA 0.618 52.706 52.037 0.085 0.000 0.754 56 A CB 0.071 19.102 19.000 0.052 0.000 0.977 56 A HN 1.112 nan 8.150 nan 0.000 0.509 57 T N -0.449 114.166 114.554 0.101 0.000 2.915 57 T HA -0.182 4.169 4.350 0.000 0.000 0.269 57 T C 1.231 175.936 174.700 0.010 0.000 1.071 57 T CA 1.818 63.936 62.100 0.030 0.000 1.132 57 T CB -0.430 68.459 68.868 0.036 0.000 0.878 57 T HN 0.746 nan 8.240 nan 0.000 0.479 58 D N 1.194 121.613 120.400 0.032 0.000 2.178 58 D HA -0.082 4.558 4.640 0.000 0.000 0.201 58 D C 2.098 178.425 176.300 0.045 0.000 0.980 58 D CA 1.200 55.220 54.000 0.034 0.000 0.842 58 D CB -0.223 40.602 40.800 0.041 0.000 0.948 58 D HN 0.442 nan 8.370 nan 0.000 0.472 59 S N -0.698 115.038 115.700 0.059 0.000 2.414 59 S HA 0.015 4.485 4.470 0.000 0.000 0.227 59 S C 2.016 176.677 174.600 0.103 0.000 1.022 59 S CA 0.227 58.481 58.200 0.090 0.000 0.958 59 S CB -0.097 63.172 63.200 0.115 0.000 0.797 59 S HN 0.332 nan 8.310 nan 0.000 0.493 60 I N 1.864 122.475 120.570 0.069 0.000 2.179 60 I HA -0.229 3.942 4.170 0.000 0.000 0.242 60 I C 2.569 178.688 176.117 0.003 0.000 1.088 60 I CA 1.217 62.555 61.300 0.063 0.000 1.357 60 I CB -0.311 37.610 38.000 -0.132 0.000 1.051 60 I HN 0.254 nan 8.210 nan 0.000 0.409 61 K N 1.194 121.559 120.400 -0.058 0.000 2.001 61 K HA -0.267 4.053 4.320 0.000 0.000 0.214 61 K C 2.003 178.498 176.600 -0.174 0.000 1.050 61 K CA 2.163 58.352 56.287 -0.163 0.000 0.934 61 K CB -0.155 32.285 32.500 -0.100 0.000 0.718 61 K HN 0.224 nan 8.250 nan 0.000 0.443 62 N N 0.286 118.986 118.700 0.000 0.000 2.060 62 N HA -0.156 4.584 4.740 0.000 0.000 0.195 62 N C 1.766 177.311 175.510 0.058 0.000 1.028 62 N CA 2.112 55.217 53.050 0.093 0.000 0.861 62 N CB -0.973 37.574 38.487 0.100 0.000 1.029 62 N HN 0.303 nan 8.380 nan 0.000 0.428 63 T N 1.592 116.157 114.554 0.018 0.000 2.699 63 T HA -0.073 4.277 4.350 0.000 0.000 0.268 63 T C 2.097 176.746 174.700 -0.084 0.000 1.036 63 T CA 0.960 63.020 62.100 -0.068 0.000 1.147 63 T CB -0.292 68.546 68.868 -0.051 0.000 0.862 63 T HN 0.217 nan 8.240 nan 0.000 0.446 64 I N -0.246 120.284 120.570 -0.066 0.000 2.226 64 I HA -0.182 3.988 4.170 0.000 0.000 0.245 64 I C 2.202 178.359 176.117 0.067 0.000 1.100 64 I CA 1.361 62.637 61.300 -0.040 0.000 1.374 64 I CB -0.395 37.518 38.000 -0.145 0.000 1.057 64 I HN 0.203 nan 8.210 nan 0.000 0.413 65 Y N 0.551 120.896 120.300 0.075 0.000 2.181 65 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 65 Y C 2.396 178.324 175.900 0.047 0.000 1.146 65 Y CA 1.070 59.208 58.100 0.064 0.000 1.164 65 Y CB -0.815 37.674 38.460 0.048 0.000 0.982 65 Y HN 0.087 nan 8.280 nan 0.000 0.515 66 I N -0.872 119.801 120.570 0.172 0.000 2.252 66 I HA -0.275 3.895 4.170 0.000 0.000 0.245 66 I C 2.153 178.308 176.117 0.063 0.000 1.102 66 I CA 1.615 62.966 61.300 0.085 0.000 1.385 66 I CB -0.575 37.443 38.000 0.031 0.000 1.064 66 I HN 0.152 nan 8.210 nan 0.000 0.414 67 T N 0.703 115.284 114.554 0.044 0.000 2.746 67 T HA -0.172 4.179 4.350 0.000 0.000 0.267 67 T C 2.044 176.897 174.700 0.255 0.000 1.039 67 T CA 1.478 63.619 62.100 0.068 0.000 1.142 67 T CB -0.333 68.501 68.868 -0.058 0.000 0.866 67 T HN 0.472 nan 8.240 nan 0.000 0.444 68 A N 1.459 124.463 122.820 0.306 0.000 1.930 68 A HA -0.054 4.267 4.320 0.000 0.000 0.217 68 A C 2.187 179.795 177.584 0.040 0.000 1.175 68 A CA 1.851 53.966 52.037 0.130 0.000 0.627 68 A CB -0.451 18.563 19.000 0.024 0.000 0.815 68 A HN 0.371 nan 8.150 nan 0.000 0.443 69 K N 0.203 120.646 120.400 0.072 0.000 2.097 69 K HA -0.114 4.207 4.320 0.000 0.000 0.205 69 K C 1.905 178.523 176.600 0.030 0.000 1.050 69 K CA 1.924 58.234 56.287 0.039 0.000 0.938 69 K CB -0.324 32.203 32.500 0.044 0.000 0.718 69 K HN 0.590 nan 8.250 nan 0.000 0.442 70 Q N -0.189 119.637 119.800 0.043 0.000 2.424 70 Q HA 0.120 4.460 4.340 0.000 0.000 0.204 70 Q C -0.218 175.802 176.000 0.033 0.000 0.933 70 Q CA 0.234 56.056 55.803 0.030 0.000 0.929 70 Q CB 0.340 29.092 28.738 0.023 0.000 1.037 70 Q HN 0.287 nan 8.270 nan 0.000 0.511 71 N N 0.187 118.920 118.700 0.054 0.000 2.697 71 N HA 0.390 5.130 4.740 0.000 0.000 0.272 71 N C -2.914 172.596 175.510 0.001 0.000 1.381 71 N CA -1.628 51.455 53.050 0.054 0.000 0.797 71 N CB 1.764 40.327 38.487 0.127 0.000 1.523 71 N HN -0.247 nan 8.380 nan 0.000 0.518 72 P HA 0.089 nan 4.420 nan 0.000 0.276 72 P C 0.808 177.999 177.300 -0.182 0.000 1.230 72 P CA -0.318 62.710 63.100 -0.120 0.000 0.776 72 P CB 0.730 32.376 31.700 -0.090 0.000 0.888 73 V N -0.342 119.303 119.914 -0.448 0.000 3.647 73 V HA 0.217 4.337 4.120 0.000 0.000 0.279 73 V C 0.547 176.347 176.094 -0.490 0.000 1.314 73 V CA 0.378 62.242 62.300 -0.727 0.000 1.125 73 V CB -0.448 30.804 31.823 -0.952 0.000 0.907 73 V HN 0.561 nan 8.190 nan 0.000 0.434 74 T N 2.003 116.305 114.554 -0.420 0.000 2.912 74 T HA 0.622 4.972 4.350 0.000 0.000 0.299 74 T C -2.999 171.605 174.700 -0.160 0.000 1.052 74 T CA -1.495 60.415 62.100 -0.318 0.000 0.996 74 T CB 2.247 70.830 68.868 -0.475 0.000 1.070 74 T HN 0.283 nan 8.240 nan 0.000 0.465 75 P HA 0.331 nan 4.420 nan 0.000 0.274 75 P C -2.190 175.041 177.300 -0.115 0.000 1.237 75 P CA -1.491 61.566 63.100 -0.072 0.000 0.793 75 P CB 0.465 32.191 31.700 0.043 0.000 0.977 76 P HA -0.139 nan 4.420 nan 0.000 0.220 76 P C 1.100 178.308 177.300 -0.152 0.000 1.148 76 P CA 1.383 64.436 63.100 -0.078 0.000 0.803 76 P CB 0.198 31.844 31.700 -0.089 0.000 0.782 77 E N -0.231 119.767 120.200 -0.336 0.000 2.118 77 E HA -0.161 4.189 4.350 0.000 0.000 0.195 77 E C 1.982 178.267 176.600 -0.525 0.000 0.992 77 E CA 0.804 56.843 56.400 -0.601 0.000 0.804 77 E CB -1.025 27.823 29.700 -1.420 0.000 0.741 77 E HN 0.146 nan 8.360 nan 0.000 0.458 78 L N -0.397 120.585 121.223 -0.401 0.000 2.023 78 L HA -0.050 4.290 4.340 0.000 0.000 0.205 78 L C 2.005 178.809 176.870 -0.109 0.000 1.073 78 L CA 1.519 56.231 54.840 -0.214 0.000 0.745 78 L CB -0.622 41.380 42.059 -0.094 0.000 0.900 78 L HN 0.132 nan 8.230 nan 0.000 0.435 79 F N 0.665 120.503 119.950 -0.187 0.000 2.126 79 F HA -0.107 4.420 4.527 0.000 0.000 0.299 79 F C 2.165 177.892 175.800 -0.122 0.000 1.096 79 F CA 1.699 59.612 58.000 -0.145 0.000 1.255 79 F CB -1.024 37.888 39.000 -0.146 0.000 0.997 79 F HN 0.153 nan 8.300 nan 0.000 0.479 80 G N -1.123 107.532 108.800 -0.241 0.000 2.422 80 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 80 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 80 G C 1.852 176.605 174.900 -0.245 0.000 1.146 80 G CA 0.947 45.885 45.100 -0.270 0.000 0.769 80 G HN 0.430 nan 8.290 nan 0.000 0.547 81 S N 0.315 115.889 115.700 -0.210 0.000 2.368 81 S HA -0.012 4.459 4.470 0.000 0.000 0.224 81 S C 2.287 176.796 174.600 -0.151 0.000 1.029 81 S CA 0.767 58.874 58.200 -0.156 0.000 0.988 81 S CB -0.193 62.912 63.200 -0.158 0.000 0.838 81 S HN 0.380 nan 8.310 nan 0.000 0.462 82 I N 0.931 121.387 120.570 -0.191 0.000 2.179 82 I HA -0.170 4.000 4.170 0.000 0.000 0.242 82 I C 2.302 178.298 176.117 -0.201 0.000 1.088 82 I CA 0.911 62.109 61.300 -0.171 0.000 1.357 82 I CB -0.302 37.602 38.000 -0.160 0.000 1.051 82 I HN 0.250 nan 8.210 nan 0.000 0.409 83 L N 1.065 122.083 121.223 -0.342 0.000 2.093 83 L HA -0.035 4.305 4.340 0.000 0.000 0.208 83 L C 2.253 179.102 176.870 -0.035 0.000 1.085 83 L CA 2.037 56.702 54.840 -0.292 0.000 0.755 83 L CB -0.955 40.801 42.059 -0.506 0.000 0.904 83 L HN 0.151 nan 8.230 nan 0.000 0.435 84 G N -1.976 106.802 108.800 -0.036 0.000 2.403 84 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 84 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 84 G C 1.429 176.377 174.900 0.080 0.000 1.154 84 G CA 0.974 46.113 45.100 0.065 0.000 0.784 84 G HN 0.404 nan 8.290 nan 0.000 0.538 85 T N 0.051 114.603 114.554 -0.004 0.000 2.746 85 T HA -0.150 4.200 4.350 0.000 0.000 0.267 85 T C 2.009 176.680 174.700 -0.049 0.000 1.039 85 T CA 1.604 63.691 62.100 -0.023 0.000 1.142 85 T CB -0.389 68.451 68.868 -0.046 0.000 0.866 85 T HN 0.616 nan 8.240 nan 0.000 0.444 86 H N 0.269 119.221 119.070 -0.197 0.000 2.394 86 H HA -0.138 4.419 4.556 0.000 0.000 0.297 86 H C 1.743 176.840 175.328 -0.384 0.000 1.113 86 H CA 1.807 57.651 56.048 -0.340 0.000 1.277 86 H CB -0.414 29.043 29.762 -0.508 0.000 1.370 86 H HN 0.373 nan 8.280 nan 0.000 0.506 87 F N 0.350 120.326 119.950 0.043 0.000 2.163 87 F HA -0.056 4.472 4.527 0.001 0.000 0.297 87 F C 2.500 178.306 175.800 0.010 0.000 1.094 87 F CA 1.263 59.319 58.000 0.093 0.000 1.290 87 F CB -0.355 38.709 39.000 0.107 0.000 1.017 87 F HN 0.343 nan 8.300 nan 0.000 0.483 88 I N -2.102 118.528 120.570 0.100 0.000 2.761 88 I HA -0.040 4.130 4.170 0.000 0.000 0.261 88 I C 1.496 177.594 176.117 -0.032 0.000 1.198 88 I CA 1.331 62.657 61.300 0.044 0.000 1.482 88 I CB -0.489 37.538 38.000 0.045 0.000 1.100 88 I HN 0.109 nan 8.210 nan 0.000 0.445 89 E N 1.492 121.615 120.200 -0.130 0.000 2.385 89 E HA -0.105 4.245 4.350 0.000 0.000 0.194 89 E C 1.632 178.066 176.600 -0.276 0.000 1.013 89 E CA 0.438 56.734 56.400 -0.173 0.000 0.866 89 E CB 0.243 29.833 29.700 -0.184 0.000 0.832 89 E HN 0.456 nan 8.360 nan 0.000 0.500 90 K N -0.063 120.071 120.400 -0.443 0.000 2.348 90 K HA 0.044 4.364 4.320 0.000 0.000 0.194 90 K C -0.489 175.682 176.600 -0.716 0.000 1.052 90 K CA 0.419 56.288 56.287 -0.697 0.000 1.004 90 K CB 0.444 32.268 32.500 -1.127 0.000 0.873 90 K HN -0.103 nan 8.250 nan 0.000 0.523 91 Y N 0.606 120.890 120.300 -0.026 0.000 2.361 91 Y HA 0.353 4.903 4.550 0.000 0.000 0.337 91 Y C 0.573 176.531 175.900 0.097 0.000 0.965 91 Y CA -1.302 56.850 58.100 0.087 0.000 1.091 91 Y CB 1.659 40.194 38.460 0.126 0.000 1.182 91 Y HN -0.117 nan 8.280 nan 0.000 0.450 92 N N 1.107 119.992 118.700 0.308 0.000 2.104 92 N HA -0.191 4.549 4.740 0.000 0.000 0.190 92 N C 1.469 177.124 175.510 0.241 0.000 1.024 92 N CA 1.644 54.831 53.050 0.229 0.000 0.853 92 N CB -0.100 38.494 38.487 0.178 0.000 1.008 92 N HN 0.796 nan 8.380 nan 0.000 0.424 93 H N -1.301 117.769 119.070 -0.001 0.000 2.551 93 H HA 0.217 4.773 4.556 0.000 0.000 0.271 93 H C 0.050 175.113 175.328 -0.441 0.000 0.984 93 H CA -0.329 55.632 56.048 -0.145 0.000 1.164 93 H CB 0.100 29.848 29.762 -0.023 0.000 1.437 93 H HN -0.026 nan 8.280 nan 0.000 0.550 94 I N 3.187 123.375 120.570 -0.637 0.000 2.304 94 I HA 0.086 4.256 4.170 0.000 0.000 0.291 94 I C 0.384 176.219 176.117 -0.469 0.000 1.018 94 I CA -0.449 60.521 61.300 -0.551 0.000 1.260 94 I CB 0.971 38.806 38.000 -0.275 0.000 1.390 94 I HN 0.303 nan 8.210 nan 0.000 0.475 95 H N 4.736 123.794 119.070 -0.020 0.000 2.755 95 H HA 0.587 5.143 4.556 0.000 0.000 0.273 95 H C 0.200 175.512 175.328 -0.027 0.000 1.055 95 H CA -0.077 55.969 56.048 -0.003 0.000 1.191 95 H CB 1.086 30.856 29.762 0.013 0.000 1.536 95 H HN 0.623 nan 8.280 nan 0.000 0.529 96 A N 0.675 123.484 122.820 -0.018 0.000 2.555 96 A HA 0.686 5.006 4.320 0.000 0.000 0.297 96 A C -1.315 176.085 177.584 -0.307 0.000 1.060 96 A CA -0.114 51.838 52.037 -0.142 0.000 0.710 96 A CB 1.044 19.990 19.000 -0.089 0.000 1.282 96 A HN 0.217 nan 8.150 nan 0.000 0.399 97 A N 2.249 124.815 122.820 -0.423 0.000 2.374 97 A HA 0.793 5.113 4.320 0.000 0.000 0.305 97 A C -1.144 176.084 177.584 -0.594 0.000 1.053 97 A CA -0.533 51.254 52.037 -0.417 0.000 0.726 97 A CB 0.910 19.836 19.000 -0.123 0.000 1.229 97 A HN 0.840 nan 8.150 nan 0.000 0.431 98 H N 1.940 120.946 119.070 -0.105 0.000 2.638 98 H HA 0.460 5.017 4.556 0.000 0.000 0.317 98 H C -1.069 174.197 175.328 -0.105 0.000 1.006 98 H CA -0.405 55.591 56.048 -0.087 0.000 1.222 98 H CB 1.456 31.167 29.762 -0.084 0.000 1.419 98 H HN 0.333 nan 8.280 nan 0.000 0.489 99 V N 3.893 123.798 119.914 -0.015 0.000 2.417 99 V HA 0.186 4.306 4.120 0.000 0.000 0.291 99 V C 0.224 176.296 176.094 -0.036 0.000 1.024 99 V CA -0.822 61.448 62.300 -0.050 0.000 0.861 99 V CB 1.723 33.495 31.823 -0.085 0.000 0.985 99 V HN 0.646 nan 8.190 nan 0.000 0.436 100 N N 3.954 122.632 118.700 -0.037 0.000 2.372 100 N HA 0.707 5.448 4.740 0.000 0.000 0.285 100 N C -1.259 174.232 175.510 -0.032 0.000 1.008 100 N CA -0.401 52.627 53.050 -0.038 0.000 0.880 100 N CB 1.328 39.793 38.487 -0.037 0.000 1.239 100 N HN 0.642 nan 8.380 nan 0.000 0.484 101 I N 2.542 123.089 120.570 -0.038 0.000 2.545 101 I HA 0.403 4.573 4.170 0.000 0.000 0.292 101 I C -0.842 175.231 176.117 -0.073 0.000 1.040 101 I CA -1.087 60.197 61.300 -0.026 0.000 1.068 101 I CB 2.101 40.104 38.000 0.006 0.000 1.251 101 I HN 0.143 nan 8.210 nan 0.000 0.424 102 V N 4.940 124.795 119.914 -0.099 0.000 2.409 102 V HA 0.313 4.433 4.120 0.000 0.000 0.291 102 V C -0.457 175.432 176.094 -0.342 0.000 1.020 102 V CA -0.535 61.643 62.300 -0.204 0.000 0.848 102 V CB 1.585 33.289 31.823 -0.197 0.000 0.990 102 V HN 0.813 nan 8.190 nan 0.000 0.430 103 C N 4.777 123.879 119.300 -0.331 0.000 2.307 103 C HA 0.586 5.046 4.460 0.000 0.000 0.340 103 C C 0.326 175.049 174.990 -0.445 0.000 1.275 103 C CA -0.796 58.036 59.018 -0.310 0.000 1.811 103 C CB -0.547 27.082 27.740 -0.186 0.000 2.372 103 C HN 0.886 nan 8.230 nan 0.000 0.531 104 H N 0.488 119.514 119.070 -0.072 0.000 2.483 104 H HA 0.479 5.035 4.556 0.000 0.000 0.338 104 H C 0.131 175.338 175.328 -0.202 0.000 1.152 104 H CA -0.356 55.599 56.048 -0.157 0.000 1.264 104 H CB 0.661 30.292 29.762 -0.217 0.000 1.510 104 H HN 0.499 nan 8.280 nan 0.000 0.530 105 R N 1.537 121.949 120.500 -0.146 0.000 2.340 105 R HA 0.129 4.470 4.340 0.000 0.000 0.300 105 R C -0.989 175.168 176.300 -0.239 0.000 1.069 105 R CA -0.023 56.004 56.100 -0.122 0.000 0.984 105 R CB 0.637 30.906 30.300 -0.051 0.000 1.003 105 R HN 0.629 nan 8.270 nan 0.000 0.459 106 W N 2.115 123.425 121.300 0.017 0.000 2.516 106 W HA 0.200 4.861 4.660 0.000 0.000 0.293 106 W C -0.522 176.080 176.519 0.137 0.000 1.006 106 W CA -0.645 56.720 57.345 0.032 0.000 1.483 106 W CB 1.994 31.362 29.460 -0.153 0.000 1.316 106 W HN 0.397 nan 8.180 nan 0.000 0.411 107 T N 3.043 117.858 114.554 0.434 0.000 2.817 107 T HA 0.219 4.569 4.350 0.000 0.000 0.293 107 T C 0.323 175.235 174.700 0.353 0.000 0.964 107 T CA -0.549 61.750 62.100 0.332 0.000 1.085 107 T CB 0.834 69.824 68.868 0.204 0.000 0.921 107 T HN 0.232 nan 8.240 nan 0.000 0.502 108 R N 3.613 124.264 120.500 0.253 0.000 2.484 108 R HA 0.141 4.481 4.340 0.000 0.000 0.293 108 R C 0.304 176.583 176.300 -0.036 0.000 1.023 108 R CA -0.099 55.989 56.100 -0.020 0.000 1.037 108 R CB 0.200 30.472 30.300 -0.046 0.000 0.951 108 R HN 0.627 nan 8.270 nan 0.000 0.418 109 M N 3.247 122.775 119.600 -0.121 0.000 2.245 109 M HA -0.032 4.449 4.480 0.000 0.000 0.344 109 M C -0.396 175.880 176.300 -0.040 0.000 1.170 109 M CA 0.860 56.120 55.300 -0.065 0.000 1.135 109 M CB 0.600 33.125 32.600 -0.125 0.000 1.574 109 M HN 0.513 nan 8.290 nan 0.000 0.452 110 D N 3.205 123.598 120.400 -0.011 0.000 2.412 110 D HA 0.334 4.975 4.640 0.000 0.000 0.224 110 D C -0.906 175.394 176.300 0.000 0.000 1.093 110 D CA -0.176 53.824 54.000 -0.001 0.000 0.850 110 D CB 0.768 41.573 40.800 0.008 0.000 1.046 110 D HN 0.209 nan 8.370 nan 0.000 0.507 111 I N 3.054 123.631 120.570 0.012 0.000 2.339 111 I HA 0.171 4.341 4.170 0.000 0.000 0.290 111 I C 0.146 176.271 176.117 0.013 0.000 0.994 111 I CA -0.528 60.780 61.300 0.015 0.000 1.191 111 I CB 1.312 39.340 38.000 0.048 0.000 1.343 111 I HN 0.447 nan 8.210 nan 0.000 0.458 112 D N 5.113 125.518 120.400 0.007 0.000 2.945 112 D HA -0.187 4.453 4.640 0.000 0.000 0.225 112 D C 1.216 177.518 176.300 0.002 0.000 1.158 112 D CA 1.449 55.452 54.000 0.004 0.000 0.805 112 D CB -1.132 39.670 40.800 0.004 0.000 1.098 112 D HN 1.110 nan 8.370 nan 0.000 0.426 113 G N -0.246 108.556 108.800 0.003 0.000 2.148 113 G HA2 -0.353 3.607 3.960 0.000 0.000 0.254 113 G HA3 -0.353 3.607 3.960 0.000 0.000 0.254 113 G C 0.122 175.021 174.900 -0.002 0.000 0.981 113 G CA 0.923 46.025 45.100 0.003 0.000 0.670 113 G HN 0.675 nan 8.290 nan 0.000 0.528 114 K N -0.453 119.944 120.400 -0.006 0.000 2.371 114 K HA 0.655 4.975 4.320 0.000 0.000 0.251 114 K C -3.302 173.286 176.600 -0.021 0.000 0.934 114 K CA -2.556 53.722 56.287 -0.016 0.000 0.798 114 K CB 2.835 35.319 32.500 -0.028 0.000 1.204 114 K HN -0.083 nan 8.250 nan 0.000 0.427 115 P HA -0.061 nan 4.420 nan 0.000 0.268 115 P C -0.898 176.357 177.300 -0.075 0.000 1.204 115 P CA 0.228 63.304 63.100 -0.039 0.000 0.768 115 P CB 0.311 31.989 31.700 -0.036 0.000 0.842 116 H N 6.133 125.093 119.070 -0.185 0.000 2.502 116 H HA 0.157 4.713 4.556 0.000 0.000 0.327 116 H C -1.513 173.623 175.328 -0.320 0.000 1.099 116 H CA -2.005 53.887 56.048 -0.259 0.000 1.323 116 H CB 1.427 31.011 29.762 -0.297 0.000 1.450 116 H HN 0.277 nan 8.280 nan 0.000 0.502 117 P HA -0.068 nan 4.420 nan 0.000 0.225 117 P C 0.363 177.617 177.300 -0.076 0.000 1.156 117 P CA 1.321 64.266 63.100 -0.259 0.000 0.787 117 P CB 0.356 31.917 31.700 -0.231 0.000 0.802 118 H N -3.761 115.333 119.070 0.041 0.000 3.043 118 H HA 0.479 5.035 4.556 0.000 0.000 0.244 118 H C -0.878 174.403 175.328 -0.078 0.000 1.199 118 H CA -0.384 55.694 56.048 0.049 0.000 0.956 118 H CB -0.021 29.822 29.762 0.134 0.000 2.305 118 H HN -0.209 nan 8.280 nan 0.000 0.665 119 S N 1.178 116.605 115.700 -0.455 0.000 2.532 119 S HA 0.613 5.083 4.470 0.000 0.000 0.299 119 S C -1.141 173.033 174.600 -0.710 0.000 1.105 119 S CA -0.452 57.481 58.200 -0.445 0.000 1.018 119 S CB 1.233 64.085 63.200 -0.580 0.000 1.021 119 S HN 0.279 nan 8.310 nan 0.000 0.483 120 F N 1.677 121.602 119.950 -0.041 0.000 2.603 120 F HA 0.670 5.197 4.527 0.000 0.000 0.317 120 F C -0.190 175.729 175.800 0.199 0.000 1.066 120 F CA -0.940 57.099 58.000 0.064 0.000 0.941 120 F CB 1.232 40.246 39.000 0.025 0.000 1.291 120 F HN 0.380 nan 8.300 nan 0.000 0.472 121 I N 1.390 122.259 120.570 0.498 0.000 2.689 121 I HA 0.533 4.703 4.170 0.000 0.000 0.299 121 I C -0.726 175.639 176.117 0.413 0.000 1.059 121 I CA -1.135 60.420 61.300 0.425 0.000 1.055 121 I CB 1.787 39.911 38.000 0.206 0.000 1.243 121 I HN 0.648 nan 8.210 nan 0.000 0.425 122 R N 5.271 125.887 120.500 0.193 0.000 2.608 122 R HA 0.148 4.488 4.340 0.000 0.000 0.277 122 R C 0.378 176.659 176.300 -0.032 0.000 1.341 122 R CA -0.281 55.729 56.100 -0.150 0.000 1.199 122 R CB -0.156 29.893 30.300 -0.419 0.000 1.156 122 R HN 0.693 nan 8.270 nan 0.000 0.558 123 D N 1.266 121.681 120.400 0.025 0.000 2.087 123 D HA -0.144 4.497 4.640 0.000 0.000 0.218 123 D C 0.429 176.732 176.300 0.005 0.000 0.982 123 D CA 1.107 55.128 54.000 0.035 0.000 0.900 123 D CB -0.808 40.029 40.800 0.062 0.000 1.072 123 D HN 0.414 nan 8.370 nan 0.000 0.459 124 S N -0.968 114.737 115.700 0.008 0.000 2.707 124 S HA 0.206 4.676 4.470 0.000 0.000 0.276 124 S C 0.622 175.209 174.600 -0.022 0.000 1.179 124 S CA -0.527 57.674 58.200 0.001 0.000 0.992 124 S CB 1.595 64.809 63.200 0.023 0.000 1.030 124 S HN 0.096 nan 8.310 nan 0.000 0.554 125 E N 0.700 120.892 120.200 -0.014 0.000 2.479 125 E HA 0.171 4.521 4.350 0.000 0.000 0.193 125 E C 0.284 176.886 176.600 0.002 0.000 1.049 125 E CA 0.008 56.399 56.400 -0.014 0.000 0.870 125 E CB -0.265 29.428 29.700 -0.011 0.000 0.944 125 E HN 0.768 nan 8.360 nan 0.000 0.492 126 E N 1.576 121.785 120.200 0.015 0.000 2.414 126 E HA -0.039 4.311 4.350 0.000 0.000 0.263 126 E C -0.332 176.287 176.600 0.031 0.000 1.000 126 E CA 0.251 56.673 56.400 0.037 0.000 0.914 126 E CB 0.485 30.227 29.700 0.071 0.000 0.948 126 E HN -0.244 nan 8.360 nan 0.000 0.444 127 K N 3.637 124.054 120.400 0.028 0.000 2.281 127 K HA 0.393 4.713 4.320 0.000 0.000 0.242 127 K C -0.416 176.203 176.600 0.033 0.000 0.971 127 K CA -0.831 55.442 56.287 -0.022 0.000 0.834 127 K CB 1.741 34.192 32.500 -0.081 0.000 1.181 127 K HN 0.509 nan 8.250 nan 0.000 0.435 128 R N 1.832 122.301 120.500 -0.051 0.000 2.437 128 R HA 0.324 4.664 4.340 0.000 0.000 0.310 128 R C -1.065 175.163 176.300 -0.121 0.000 0.955 128 R CA -0.303 55.760 56.100 -0.060 0.000 0.851 128 R CB 0.655 30.767 30.300 -0.313 0.000 1.161 128 R HN 0.735 nan 8.270 nan 0.000 0.446 129 N N 1.680 120.320 118.700 -0.099 0.000 2.380 129 N HA 0.555 5.295 4.740 0.000 0.000 0.290 129 N C -1.385 174.044 175.510 -0.135 0.000 1.236 129 N CA -0.887 52.089 53.050 -0.123 0.000 0.780 129 N CB 2.489 40.907 38.487 -0.114 0.000 1.438 129 N HN 0.342 nan 8.380 nan 0.000 0.491 130 V N -2.240 117.604 119.914 -0.117 0.000 2.971 130 V HA 0.591 4.711 4.120 0.000 0.000 0.309 130 V C -1.429 174.612 176.094 -0.089 0.000 1.130 130 V CA -0.748 61.483 62.300 -0.115 0.000 0.964 130 V CB 1.882 33.634 31.823 -0.118 0.000 1.029 130 V HN 0.782 nan 8.190 nan 0.000 0.427 131 Q N 2.512 122.266 119.800 -0.078 0.000 2.327 131 Q HA 0.733 5.073 4.340 0.000 0.000 0.270 131 Q C -1.944 174.042 176.000 -0.024 0.000 1.022 131 Q CA -0.596 55.179 55.803 -0.047 0.000 0.773 131 Q CB 2.167 30.878 28.738 -0.045 0.000 1.251 131 Q HN 0.867 nan 8.270 nan 0.000 0.457 132 V N 4.043 123.943 119.914 -0.023 0.000 2.417 132 V HA 0.386 4.506 4.120 0.000 0.000 0.291 132 V C -0.662 175.441 176.094 0.015 0.000 1.024 132 V CA -0.699 61.592 62.300 -0.014 0.000 0.861 132 V CB 1.782 33.568 31.823 -0.061 0.000 0.985 132 V HN 0.785 nan 8.190 nan 0.000 0.436 133 D N 3.817 124.243 120.400 0.043 0.000 2.414 133 D HA 0.400 5.040 4.640 0.000 0.000 0.232 133 D C -0.783 175.515 176.300 -0.004 0.000 1.070 133 D CA -0.116 53.916 54.000 0.054 0.000 0.839 133 D CB 2.469 43.358 40.800 0.148 0.000 1.079 133 D HN 0.259 nan 8.370 nan 0.000 0.521 134 V N 2.971 122.835 119.914 -0.083 0.000 2.334 134 V HA 0.269 4.389 4.120 0.000 0.000 0.281 134 V C 0.145 176.199 176.094 -0.068 0.000 1.016 134 V CA -0.676 61.595 62.300 -0.049 0.000 0.832 134 V CB 1.745 33.543 31.823 -0.043 0.000 0.999 134 V HN 0.244 nan 8.190 nan 0.000 0.439 135 V N 3.998 123.905 119.914 -0.012 0.000 2.444 135 V HA 0.327 4.448 4.120 0.000 0.000 0.294 135 V C 0.342 176.455 176.094 0.032 0.000 1.022 135 V CA -0.830 61.476 62.300 0.010 0.000 0.850 135 V CB 1.741 33.585 31.823 0.035 0.000 0.992 135 V HN 0.904 nan 8.190 nan 0.000 0.426 136 E N 3.167 123.399 120.200 0.054 0.000 2.694 136 E HA 0.158 4.508 4.350 0.000 0.000 0.250 136 E C 1.271 177.889 176.600 0.030 0.000 0.963 136 E CA 1.164 57.598 56.400 0.057 0.000 0.949 136 E CB 0.246 30.011 29.700 0.107 0.000 0.911 136 E HN 1.143 nan 8.360 nan 0.000 0.500 137 G N 4.141 112.956 108.800 0.025 0.000 2.198 137 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 137 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 137 G C 0.490 175.403 174.900 0.020 0.000 1.025 137 G CA 0.685 45.796 45.100 0.018 0.000 0.769 137 G HN 0.613 nan 8.290 nan 0.000 0.507 138 K N -0.895 119.522 120.400 0.028 0.000 2.586 138 K HA 0.425 4.745 4.320 0.000 0.000 0.198 138 K C 1.364 177.988 176.600 0.041 0.000 1.170 138 K CA 0.269 56.574 56.287 0.031 0.000 1.069 138 K CB 1.214 33.731 32.500 0.029 0.000 0.944 138 K HN 1.431 nan 8.250 nan 0.000 0.572 139 G N 2.097 110.926 108.800 0.048 0.000 2.525 139 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 139 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 139 G C -0.497 174.446 174.900 0.073 0.000 1.238 139 G CA -0.469 44.673 45.100 0.070 0.000 0.926 139 G HN 0.128 nan 8.290 nan 0.000 0.574 140 I N 1.092 121.729 120.570 0.112 0.000 2.512 140 I HA 0.320 4.490 4.170 0.000 0.000 0.287 140 I C -1.422 174.781 176.117 0.143 0.000 1.069 140 I CA -0.680 60.693 61.300 0.122 0.000 1.056 140 I CB 2.122 40.217 38.000 0.158 0.000 1.229 140 I HN 0.337 nan 8.210 nan 0.000 0.429 141 D N 7.842 128.301 120.400 0.098 0.000 2.303 141 D HA 0.547 5.187 4.640 0.000 0.000 0.236 141 D C -0.375 175.993 176.300 0.112 0.000 1.068 141 D CA -0.059 53.996 54.000 0.091 0.000 0.830 141 D CB 2.434 43.272 40.800 0.063 0.000 1.109 141 D HN 0.291 nan 8.370 nan 0.000 0.496 142 I N 1.753 122.429 120.570 0.177 0.000 2.433 142 I HA 0.306 4.477 4.170 0.000 0.000 0.292 142 I C 0.098 176.376 176.117 0.270 0.000 1.001 142 I CA -0.744 60.672 61.300 0.193 0.000 1.119 142 I CB 1.708 39.816 38.000 0.181 0.000 1.289 142 I HN -0.098 nan 8.210 nan 0.000 0.438 143 K N 4.220 124.686 120.400 0.109 0.000 2.376 143 K HA 0.565 4.885 4.320 0.000 0.000 0.257 143 K C -0.982 175.537 176.600 -0.135 0.000 0.939 143 K CA -0.451 55.831 56.287 -0.009 0.000 0.809 143 K CB 2.296 34.752 32.500 -0.073 0.000 1.121 143 K HN 0.509 nan 8.250 nan 0.000 0.425 144 S N 0.898 116.369 115.700 -0.383 0.000 2.578 144 S HA 0.651 5.121 4.470 0.000 0.000 0.301 144 S C -0.801 173.096 174.600 -1.172 0.000 1.091 144 S CA -0.793 57.023 58.200 -0.640 0.000 1.032 144 S CB 1.579 64.459 63.200 -0.534 0.000 1.064 144 S HN 0.712 nan 8.310 nan 0.000 0.508 145 S N 0.612 115.836 115.700 -0.794 0.000 2.615 145 S HA 0.763 5.233 4.470 0.000 0.000 0.269 145 S C -1.568 172.970 174.600 -0.103 0.000 1.161 145 S CA -1.090 56.735 58.200 -0.624 0.000 0.817 145 S CB 0.510 63.506 63.200 -0.340 0.000 1.131 145 S HN 0.681 nan 8.310 nan 0.000 0.467 146 L N -0.618 120.673 121.223 0.113 0.000 2.354 146 L HA 1.037 5.377 4.340 0.000 0.000 0.269 146 L C -0.326 176.604 176.870 0.099 0.000 1.005 146 L CA -0.537 54.447 54.840 0.240 0.000 0.819 146 L CB 1.829 44.134 42.059 0.410 0.000 1.311 146 L HN 1.101 nan 8.230 nan 0.000 0.423 147 S N -0.620 115.125 115.700 0.076 0.000 2.625 147 S HA 0.792 5.262 4.470 0.000 0.000 0.271 147 S C 0.396 175.013 174.600 0.029 0.000 1.161 147 S CA -0.261 57.958 58.200 0.031 0.000 0.820 147 S CB 1.070 64.268 63.200 -0.004 0.000 1.137 147 S HN 2.267 nan 8.310 nan 0.000 0.470 148 G N -0.223 108.584 108.800 0.011 0.000 2.176 148 G HA2 -0.182 3.778 3.960 0.000 0.000 0.252 148 G HA3 -0.182 3.778 3.960 0.000 0.000 0.252 148 G C -0.321 174.582 174.900 0.005 0.000 1.024 148 G CA 0.326 45.429 45.100 0.004 0.000 0.755 148 G HN 1.389 nan 8.290 nan 0.000 0.507 149 L N 2.078 123.303 121.223 0.004 0.000 2.282 149 L HA 0.684 5.024 4.340 0.000 0.000 0.287 149 L C 0.283 177.118 176.870 -0.059 0.000 1.075 149 L CA -0.366 54.468 54.840 -0.010 0.000 0.839 149 L CB 0.698 42.759 42.059 0.003 0.000 1.219 149 L HN 0.081 nan 8.230 nan 0.000 0.434 150 T N 5.548 120.067 114.554 -0.060 0.000 2.749 150 T HA 0.664 5.014 4.350 0.000 0.000 0.287 150 T C -0.291 174.340 174.700 -0.116 0.000 0.970 150 T CA -0.342 61.707 62.100 -0.085 0.000 0.980 150 T CB 1.131 69.973 68.868 -0.044 0.000 0.924 150 T HN 0.538 nan 8.240 nan 0.000 0.456 151 V N 2.054 121.848 119.914 -0.200 0.000 3.102 151 V HA 0.908 5.028 4.120 0.000 0.000 0.312 151 V C -1.163 174.849 176.094 -0.137 0.000 1.135 151 V CA -1.219 60.944 62.300 -0.228 0.000 1.022 151 V CB 2.140 33.633 31.823 -0.550 0.000 1.056 151 V HN 0.818 nan 8.190 nan 0.000 0.436 152 L N 2.207 123.447 121.223 0.029 0.000 2.482 152 L HA 0.744 5.085 4.340 0.000 0.000 0.263 152 L C -0.921 176.045 176.870 0.160 0.000 0.957 152 L CA -0.548 54.335 54.840 0.072 0.000 0.836 152 L CB 2.018 44.024 42.059 -0.088 0.000 1.324 152 L HN 1.052 nan 8.230 nan 0.000 0.406 153 K N 1.560 122.025 120.400 0.108 0.000 2.426 153 K HA 0.421 4.741 4.320 0.000 0.000 0.254 153 K C 0.043 176.575 176.600 -0.115 0.000 0.936 153 K CA -0.208 56.058 56.287 -0.034 0.000 0.801 153 K CB 1.895 34.272 32.500 -0.205 0.000 1.139 153 K HN 0.544 nan 8.250 nan 0.000 0.424 154 S N 1.402 117.032 115.700 -0.117 0.000 2.561 154 S HA -0.028 4.442 4.470 0.000 0.000 0.225 154 S C 0.699 175.238 174.600 -0.101 0.000 0.977 154 S CA 0.660 58.772 58.200 -0.147 0.000 0.926 154 S CB -0.120 63.011 63.200 -0.114 0.000 0.769 154 S HN 0.796 nan 8.310 nan 0.000 0.533 155 T N 0.056 114.566 114.554 -0.074 0.000 2.661 155 T HA 0.440 4.790 4.350 0.000 0.000 0.305 155 T C -1.419 173.254 174.700 -0.045 0.000 1.441 155 T CA -0.308 61.773 62.100 -0.031 0.000 0.999 155 T CB 0.414 69.282 68.868 0.001 0.000 1.650 155 T HN 0.040 nan 8.240 nan 0.000 0.489 156 N N 0.070 118.767 118.700 -0.005 0.000 2.776 156 N HA -0.113 4.627 4.740 0.000 0.000 0.249 156 N C -1.058 174.430 175.510 -0.037 0.000 1.111 156 N CA 1.399 54.441 53.050 -0.014 0.000 0.711 156 N CB -1.321 37.136 38.487 -0.049 0.000 1.065 156 N HN 0.639 nan 8.380 nan 0.000 0.556 157 S N -0.558 115.141 115.700 -0.002 0.000 2.538 157 S HA 0.723 5.193 4.470 0.000 0.000 0.288 157 S C -0.833 173.813 174.600 0.077 0.000 1.108 157 S CA -0.543 57.657 58.200 0.000 0.000 0.971 157 S CB 1.219 64.396 63.200 -0.039 0.000 1.041 157 S HN 0.218 nan 8.310 nan 0.000 0.483 158 Q N 2.031 121.887 119.800 0.094 0.000 2.528 158 Q HA 0.735 5.075 4.340 0.000 0.000 0.289 158 Q C -1.766 174.316 176.000 0.135 0.000 1.091 158 Q CA -0.859 55.025 55.803 0.135 0.000 0.797 158 Q CB 2.065 30.933 28.738 0.217 0.000 1.466 158 Q HN 0.567 nan 8.270 nan 0.000 0.436 159 F N 2.278 122.155 119.950 -0.123 0.000 2.991 159 F HA 0.524 5.051 4.527 0.000 0.000 0.355 159 F C -2.202 173.542 175.800 -0.094 0.000 1.262 159 F CA -0.485 57.415 58.000 -0.167 0.000 1.127 159 F CB 1.007 39.974 39.000 -0.056 0.000 1.447 159 F HN 0.667 nan 8.300 nan 0.000 0.584 160 W N 3.222 124.227 121.300 -0.493 0.000 3.025 160 W HA 0.608 5.269 4.660 0.000 0.000 0.343 160 W C 0.325 176.519 176.519 -0.541 0.000 1.246 160 W CA -1.434 55.509 57.345 -0.671 0.000 1.178 160 W CB 1.026 29.908 29.460 -0.963 0.000 1.463 160 W HN 1.235 nan 8.180 nan 0.000 0.578 161 G N 0.618 109.202 108.800 -0.360 0.000 2.157 161 G HA2 -0.254 3.707 3.960 0.000 0.000 0.248 161 G HA3 -0.254 3.707 3.960 0.000 0.000 0.248 161 G C -0.252 174.429 174.900 -0.365 0.000 0.979 161 G CA 0.239 45.195 45.100 -0.239 0.000 0.650 161 G HN 0.886 nan 8.290 nan 0.000 0.529 162 F N -0.419 119.313 119.950 -0.363 0.000 2.403 162 F HA 0.720 5.247 4.527 0.000 0.000 0.320 162 F C 0.944 176.675 175.800 -0.115 0.000 1.176 162 F CA -1.670 56.174 58.000 -0.261 0.000 1.206 162 F CB 0.407 39.195 39.000 -0.354 0.000 1.235 162 F HN 0.129 nan 8.300 nan 0.000 0.565 163 L N 2.237 123.554 121.223 0.156 0.000 2.525 163 L HA 0.230 4.570 4.340 0.000 0.000 0.278 163 L C -0.324 176.651 176.870 0.175 0.000 1.218 163 L CA 0.259 55.164 54.840 0.109 0.000 0.878 163 L CB 0.176 42.303 42.059 0.114 0.000 1.127 163 L HN 0.698 nan 8.230 nan 0.000 0.492 164 R N 4.121 124.670 120.500 0.082 0.000 2.476 164 R HA 0.405 4.745 4.340 0.000 0.000 0.305 164 R C -1.392 174.958 176.300 0.084 0.000 0.965 164 R CA -0.749 55.408 56.100 0.094 0.000 0.867 164 R CB 1.623 31.923 30.300 0.001 0.000 1.176 164 R HN 0.769 nan 8.270 nan 0.000 0.447 165 D N 0.502 120.972 120.400 0.116 0.000 3.076 165 D HA -0.039 4.601 4.640 0.000 0.000 0.301 165 D C 0.520 176.860 176.300 0.068 0.000 1.260 165 D CA -0.622 53.438 54.000 0.100 0.000 1.027 165 D CB 0.089 40.980 40.800 0.150 0.000 1.370 165 D HN 0.349 nan 8.370 nan 0.000 0.602 166 E N -0.544 119.658 120.200 0.004 0.000 2.516 166 E HA -0.114 4.236 4.350 0.000 0.000 0.199 166 E C 0.156 176.560 176.600 -0.327 0.000 1.069 166 E CA 0.656 56.957 56.400 -0.164 0.000 0.876 166 E CB -0.453 29.105 29.700 -0.237 0.000 0.843 166 E HN 0.550 nan 8.360 nan 0.000 0.530 167 Y N 0.586 120.907 120.300 0.034 0.000 2.445 167 Y HA 0.222 4.773 4.550 0.000 0.000 0.247 167 Y C 0.518 176.443 175.900 0.042 0.000 1.129 167 Y CA -0.006 58.114 58.100 0.033 0.000 1.251 167 Y CB 0.954 39.432 38.460 0.031 0.000 1.176 167 Y HN -0.138 nan 8.280 nan 0.000 0.522 168 T N 0.322 114.974 114.554 0.163 0.000 2.744 168 T HA 0.253 4.603 4.350 0.000 0.000 0.291 168 T C 1.041 175.808 174.700 0.111 0.000 0.957 168 T CA 0.046 62.240 62.100 0.156 0.000 1.002 168 T CB 1.219 70.207 68.868 0.200 0.000 0.919 168 T HN 0.335 nan 8.240 nan 0.000 0.468 169 T N 0.289 114.902 114.554 0.098 0.000 2.975 169 T HA 0.220 4.571 4.350 0.000 0.000 0.261 169 T C 0.532 175.282 174.700 0.082 0.000 0.984 169 T CA -0.475 61.666 62.100 0.069 0.000 0.911 169 T CB -0.026 68.862 68.868 0.033 0.000 1.127 169 T HN 0.298 nan 8.240 nan 0.000 0.514 170 L N 2.993 124.282 121.223 0.109 0.000 2.499 170 L HA 0.342 4.682 4.340 0.000 0.000 0.273 170 L C 0.024 177.038 176.870 0.240 0.000 1.195 170 L CA 0.044 54.955 54.840 0.118 0.000 0.882 170 L CB 0.090 42.171 42.059 0.037 0.000 1.133 170 L HN 0.104 nan 8.230 nan 0.000 0.483 171 K N 4.322 124.830 120.400 0.181 0.000 2.144 171 K HA 0.243 4.564 4.320 0.000 0.000 0.270 171 K C -0.179 176.571 176.600 0.250 0.000 1.005 171 K CA -0.526 55.875 56.287 0.190 0.000 0.932 171 K CB 0.712 33.291 32.500 0.133 0.000 1.021 171 K HN 0.618 nan 8.250 nan 0.000 0.462 172 E N 0.774 121.074 120.200 0.168 0.000 2.404 172 E HA 0.027 4.377 4.350 0.000 0.000 0.261 172 E C -0.284 176.313 176.600 -0.004 0.000 1.074 172 E CA 0.352 56.768 56.400 0.026 0.000 0.917 172 E CB 1.154 30.751 29.700 -0.172 0.000 0.965 172 E HN 0.345 nan 8.360 nan 0.000 0.433 173 T N 1.279 115.727 114.554 -0.176 0.000 2.916 173 T HA 0.276 4.627 4.350 0.000 0.000 0.305 173 T C -0.880 173.725 174.700 -0.157 0.000 1.119 173 T CA -0.642 61.465 62.100 0.012 0.000 1.008 173 T CB 0.645 69.620 68.868 0.179 0.000 1.129 173 T HN 0.553 nan 8.240 nan 0.000 0.480 174 W N 1.937 123.366 121.300 0.215 0.000 3.005 174 W HA 0.310 4.970 4.660 0.000 0.000 0.374 174 W C -0.032 176.584 176.519 0.162 0.000 1.076 174 W CA -0.315 57.151 57.345 0.201 0.000 1.794 174 W CB 0.576 30.071 29.460 0.058 0.000 1.113 174 W HN 0.632 nan 8.180 nan 0.000 0.584 175 D N 0.841 121.418 120.400 0.295 0.000 2.548 175 D HA 0.196 4.836 4.640 0.000 0.000 0.214 175 D C -0.607 175.801 176.300 0.180 0.000 1.345 175 D CA -0.061 54.063 54.000 0.208 0.000 0.945 175 D CB 0.984 41.902 40.800 0.195 0.000 1.499 175 D HN 0.043 nan 8.370 nan 0.000 0.579 176 R N 2.119 122.696 120.500 0.127 0.000 2.752 176 R HA 0.659 4.999 4.340 0.000 0.000 0.271 176 R C -0.803 175.504 176.300 0.012 0.000 1.026 176 R CA -0.995 55.172 56.100 0.112 0.000 0.901 176 R CB 0.676 31.065 30.300 0.148 0.000 1.243 176 R HN 0.186 nan 8.270 nan 0.000 0.463 177 I N 1.335 121.867 120.570 -0.063 0.000 2.575 177 I HA 0.188 4.359 4.170 0.000 0.000 0.285 177 I C -0.502 175.573 176.117 -0.069 0.000 1.085 177 I CA -0.645 60.553 61.300 -0.170 0.000 1.403 177 I CB 1.100 38.871 38.000 -0.383 0.000 1.409 177 I HN 0.400 nan 8.210 nan 0.000 0.557 178 L N 6.054 127.238 121.223 -0.066 0.000 2.409 178 L HA 0.638 4.978 4.340 0.000 0.000 0.272 178 L C -0.725 176.198 176.870 0.089 0.000 0.980 178 L CA 0.191 55.043 54.840 0.019 0.000 0.826 178 L CB 1.729 43.797 42.059 0.014 0.000 1.268 178 L HN 0.580 nan 8.230 nan 0.000 0.407 179 S N 3.049 118.785 115.700 0.061 0.000 2.540 179 S HA 0.893 5.363 4.470 0.000 0.000 0.275 179 S C -1.044 173.547 174.600 -0.014 0.000 1.123 179 S CA -0.125 58.099 58.200 0.041 0.000 0.907 179 S CB 1.568 64.785 63.200 0.028 0.000 1.081 179 S HN 0.960 nan 8.310 nan 0.000 0.476 180 T N 2.059 116.561 114.554 -0.087 0.000 2.802 180 T HA 0.445 4.795 4.350 0.000 0.000 0.311 180 T C -2.316 172.308 174.700 -0.127 0.000 1.405 180 T CA -0.583 61.453 62.100 -0.107 0.000 1.016 180 T CB 1.435 70.243 68.868 -0.099 0.000 1.352 180 T HN 0.593 nan 8.240 nan 0.000 0.498 181 D N 1.487 121.836 120.400 -0.085 0.000 2.175 181 D HA 0.569 5.209 4.640 0.000 0.000 0.248 181 D C -0.448 175.821 176.300 -0.053 0.000 1.047 181 D CA -0.084 53.876 54.000 -0.067 0.000 0.883 181 D CB 1.918 42.693 40.800 -0.041 0.000 1.180 181 D HN 0.286 nan 8.370 nan 0.000 0.438 182 V N 2.199 122.089 119.914 -0.040 0.000 2.513 182 V HA 0.293 4.413 4.120 0.000 0.000 0.299 182 V C -0.113 176.005 176.094 0.041 0.000 1.035 182 V CA -0.636 61.676 62.300 0.019 0.000 0.889 182 V CB 2.075 33.916 31.823 0.031 0.000 0.988 182 V HN 0.435 nan 8.190 nan 0.000 0.440 183 D N 3.240 123.676 120.400 0.059 0.000 2.505 183 D HA 0.662 5.302 4.640 0.000 0.000 0.250 183 D C -0.782 175.489 176.300 -0.048 0.000 1.164 183 D CA -0.051 53.955 54.000 0.010 0.000 0.870 183 D CB 2.114 42.913 40.800 -0.001 0.000 1.160 183 D HN 0.721 nan 8.370 nan 0.000 0.549 184 A N 2.643 125.393 122.820 -0.116 0.000 2.356 184 A HA 0.695 5.015 4.320 0.000 0.000 0.310 184 A C -0.443 177.040 177.584 -0.169 0.000 1.075 184 A CA -0.504 51.316 52.037 -0.363 0.000 0.746 184 A CB 1.644 20.363 19.000 -0.468 0.000 1.221 184 A HN 0.351 nan 8.150 nan 0.000 0.443 185 T N 2.194 116.623 114.554 -0.207 0.000 2.861 185 T HA 0.637 4.987 4.350 0.000 0.000 0.287 185 T C -1.061 173.585 174.700 -0.090 0.000 1.003 185 T CA -0.081 61.859 62.100 -0.266 0.000 0.977 185 T CB 0.739 69.476 68.868 -0.218 0.000 0.996 185 T HN 0.778 nan 8.240 nan 0.000 0.448 186 W N 2.071 123.282 121.300 -0.148 0.000 2.600 186 W HA 0.711 5.372 4.660 0.000 0.000 0.325 186 W C -0.526 175.851 176.519 -0.235 0.000 1.034 186 W CA -1.218 55.989 57.345 -0.231 0.000 1.226 186 W CB 0.803 30.072 29.460 -0.319 0.000 1.379 186 W HN 0.563 nan 8.180 nan 0.000 0.466 187 Q N 3.307 123.049 119.800 -0.096 0.000 2.331 187 Q HA 0.335 4.675 4.340 0.000 0.000 0.257 187 Q C -0.900 175.043 176.000 -0.095 0.000 0.957 187 Q CA -0.464 55.297 55.803 -0.070 0.000 0.923 187 Q CB 0.784 29.503 28.738 -0.032 0.000 1.212 187 Q HN 0.614 nan 8.270 nan 0.000 0.443 188 W N 3.423 124.763 121.300 0.068 0.000 2.126 188 W HA 0.156 4.816 4.660 0.000 0.000 0.346 188 W C 0.526 176.940 176.519 -0.176 0.000 1.279 188 W CA -0.360 56.987 57.345 0.004 0.000 1.259 188 W CB 0.453 29.967 29.460 0.090 0.000 1.133 188 W HN 0.503 nan 8.180 nan 0.000 0.592 189 K N 2.843 123.221 120.400 -0.037 0.000 2.319 189 K HA -0.048 4.273 4.320 0.000 0.000 0.265 189 K C 0.410 176.783 176.600 -0.378 0.000 1.000 189 K CA -0.546 55.639 56.287 -0.170 0.000 0.943 189 K CB 0.399 32.808 32.500 -0.152 0.000 0.950 189 K HN 0.553 nan 8.250 nan 0.000 0.485 190 N N 2.316 120.885 118.700 -0.218 0.000 2.357 190 N HA -0.067 4.673 4.740 0.000 0.000 0.257 190 N C -1.255 174.106 175.510 -0.248 0.000 1.250 190 N CA 0.236 53.176 53.050 -0.182 0.000 0.862 190 N CB 0.130 38.587 38.487 -0.050 0.000 1.066 190 N HN 0.313 nan 8.380 nan 0.000 0.468 191 F N 1.027 121.031 119.950 0.090 0.000 2.422 191 F HA 0.166 4.694 4.527 0.000 0.000 0.333 191 F C 1.825 177.662 175.800 0.062 0.000 1.095 191 F CA -0.845 57.208 58.000 0.087 0.000 1.038 191 F CB 1.622 40.676 39.000 0.090 0.000 1.156 191 F HN 0.531 nan 8.300 nan 0.000 0.483 192 S N 0.693 116.550 115.700 0.261 0.000 2.428 192 S HA 0.384 4.854 4.470 0.000 0.000 0.230 192 S C 0.788 175.457 174.600 0.115 0.000 1.014 192 S CA 0.622 58.910 58.200 0.147 0.000 0.957 192 S CB -0.346 62.924 63.200 0.117 0.000 0.784 192 S HN 0.996 nan 8.310 nan 0.000 0.499 193 G N -0.609 108.265 108.800 0.123 0.000 2.342 193 G HA2 0.420 4.380 3.960 0.000 0.000 0.297 193 G HA3 0.420 4.380 3.960 0.000 0.000 0.297 193 G C -0.067 174.848 174.900 0.026 0.000 1.313 193 G CA -0.344 44.793 45.100 0.062 0.000 0.830 193 G HN 0.128 nan 8.290 nan 0.000 0.506 194 L N 0.008 121.226 121.223 -0.010 0.000 2.043 194 L HA -0.166 4.174 4.340 0.000 0.000 0.212 194 L C 3.013 179.846 176.870 -0.062 0.000 1.075 194 L CA 2.337 57.150 54.840 -0.046 0.000 0.752 194 L CB -0.114 41.916 42.059 -0.048 0.000 0.891 194 L HN 0.794 nan 8.230 nan 0.000 0.432 195 Q N -0.269 119.506 119.800 -0.041 0.000 2.084 195 Q HA -0.288 4.052 4.340 0.000 0.000 0.202 195 Q C 2.038 177.996 176.000 -0.070 0.000 0.978 195 Q CA 1.947 57.720 55.803 -0.050 0.000 0.844 195 Q CB 0.000 28.720 28.738 -0.030 0.000 0.898 195 Q HN 0.524 nan 8.270 nan 0.000 0.426 196 E N -0.647 119.530 120.200 -0.039 0.000 2.106 196 E HA -0.146 4.205 4.350 0.000 0.000 0.192 196 E C 1.999 178.492 176.600 -0.178 0.000 0.984 196 E CA 1.007 57.391 56.400 -0.028 0.000 0.806 196 E CB 0.193 29.980 29.700 0.144 0.000 0.750 196 E HN 0.200 nan 8.360 nan 0.000 0.458 197 V N 1.039 120.771 119.914 -0.304 0.000 2.295 197 V HA -0.256 3.865 4.120 0.000 0.000 0.246 197 V C 2.450 178.412 176.094 -0.220 0.000 1.049 197 V CA 1.986 63.981 62.300 -0.508 0.000 1.024 197 V CB -0.476 31.135 31.823 -0.354 0.000 0.648 197 V HN 0.254 nan 8.190 nan 0.000 0.447 198 R N 0.447 120.857 120.500 -0.150 0.000 2.127 198 R HA -0.158 4.182 4.340 0.000 0.000 0.238 198 R C 2.514 178.736 176.300 -0.130 0.000 1.134 198 R CA 1.642 57.683 56.100 -0.099 0.000 0.975 198 R CB -0.417 29.834 30.300 -0.082 0.000 0.865 198 R HN 0.691 nan 8.270 nan 0.000 0.447 199 S N -0.949 114.627 115.700 -0.207 0.000 2.481 199 S HA -0.113 4.357 4.470 0.000 0.000 0.231 199 S C 1.072 175.419 174.600 -0.422 0.000 0.996 199 S CA 0.899 58.918 58.200 -0.301 0.000 0.942 199 S CB -0.078 62.906 63.200 -0.361 0.000 0.768 199 S HN 0.471 nan 8.310 nan 0.000 0.520 200 H N -0.464 118.470 119.070 -0.226 0.000 2.592 200 H HA 0.440 4.996 4.556 0.000 0.000 0.279 200 H C 1.549 176.573 175.328 -0.506 0.000 1.089 200 H CA 0.085 55.926 56.048 -0.344 0.000 1.150 200 H CB 0.511 30.006 29.762 -0.445 0.000 1.575 200 H HN 0.163 nan 8.280 nan 0.000 0.547 201 V N 1.794 121.607 119.914 -0.168 0.000 2.277 201 V HA -0.259 3.861 4.120 0.000 0.000 0.253 201 V C -0.519 175.536 176.094 -0.066 0.000 1.067 201 V CA 2.203 64.490 62.300 -0.021 0.000 1.047 201 V CB -0.835 31.020 31.823 0.053 0.000 0.649 201 V HN 0.397 nan 8.190 nan 0.000 0.447 202 P HA -0.148 nan 4.420 nan 0.000 0.219 202 P C 1.504 178.796 177.300 -0.014 0.000 1.146 202 P CA 1.368 64.460 63.100 -0.013 0.000 0.808 202 P CB -0.120 31.574 31.700 -0.011 0.000 0.779 203 K N -1.969 118.348 120.400 -0.138 0.000 2.217 203 K HA -0.063 4.257 4.320 0.000 0.000 0.202 203 K C 1.825 178.466 176.600 0.068 0.000 1.051 203 K CA 1.051 57.300 56.287 -0.063 0.000 0.952 203 K CB -0.527 31.914 32.500 -0.099 0.000 0.736 203 K HN 0.153 nan 8.250 nan 0.000 0.453 204 F N 2.378 122.427 119.950 0.164 0.000 2.051 204 F HA -0.183 4.344 4.527 0.000 0.000 0.296 204 F C 2.085 178.117 175.800 0.386 0.000 1.122 204 F CA 1.329 59.477 58.000 0.248 0.000 1.201 204 F CB -0.813 38.204 39.000 0.029 0.000 0.978 204 F HN -0.008 nan 8.300 nan 0.000 0.472 205 D N -0.103 120.560 120.400 0.438 0.000 2.144 205 D HA -0.109 4.531 4.640 0.000 0.000 0.199 205 D C 2.288 178.851 176.300 0.437 0.000 0.984 205 D CA 1.395 55.643 54.000 0.415 0.000 0.834 205 D CB -0.585 40.376 40.800 0.268 0.000 0.955 205 D HN 0.214 nan 8.370 nan 0.000 0.465 206 A N -0.019 122.979 122.820 0.297 0.000 1.930 206 A HA -0.121 4.199 4.320 0.000 0.000 0.217 206 A C 2.309 179.988 177.584 0.159 0.000 1.175 206 A CA 1.803 53.959 52.037 0.198 0.000 0.627 206 A CB -0.750 18.325 19.000 0.125 0.000 0.815 206 A HN 0.201 nan 8.150 nan 0.000 0.443 207 T N -1.680 113.014 114.554 0.234 0.000 2.867 207 T HA -0.156 4.194 4.350 0.000 0.000 0.268 207 T C 1.439 176.094 174.700 -0.075 0.000 1.057 207 T CA 1.341 63.483 62.100 0.071 0.000 1.136 207 T CB -0.279 68.721 68.868 0.220 0.000 0.874 207 T HN 0.773 nan 8.240 nan 0.000 0.466 208 W N 2.188 123.571 121.300 0.138 0.000 2.409 208 W HA 0.108 4.768 4.660 0.000 0.000 0.299 208 W C 2.461 179.002 176.519 0.036 0.000 1.203 208 W CA 0.762 58.221 57.345 0.190 0.000 1.298 208 W CB -0.597 29.110 29.460 0.412 0.000 1.127 208 W HN 0.189 nan 8.180 nan 0.000 0.528 209 A N -0.029 122.697 122.820 -0.157 0.000 1.940 209 A HA -0.190 4.131 4.320 0.000 0.000 0.219 209 A C 1.919 179.289 177.584 -0.356 0.000 1.176 209 A CA 2.457 54.261 52.037 -0.388 0.000 0.631 209 A CB -1.337 17.661 19.000 -0.002 0.000 0.814 209 A HN 0.331 nan 8.150 nan 0.000 0.446 210 T N 0.004 114.402 114.554 -0.261 0.000 2.737 210 T HA 0.044 4.394 4.350 0.000 0.000 0.265 210 T C 2.249 176.742 174.700 -0.346 0.000 1.038 210 T CA 1.478 63.423 62.100 -0.258 0.000 1.144 210 T CB -0.401 68.339 68.868 -0.214 0.000 0.866 210 T HN 0.586 nan 8.240 nan 0.000 0.434 211 A N 1.460 123.968 122.820 -0.520 0.000 1.933 211 A HA -0.077 4.243 4.320 0.000 0.000 0.218 211 A C 2.283 179.660 177.584 -0.345 0.000 1.175 211 A CA 1.600 53.320 52.037 -0.528 0.000 0.628 211 A CB -0.522 17.853 19.000 -1.041 0.000 0.814 211 A HN 0.386 nan 8.150 nan 0.000 0.444 212 R N -0.279 119.941 120.500 -0.467 0.000 2.070 212 R HA -0.168 4.172 4.340 0.000 0.000 0.233 212 R C 2.315 178.476 176.300 -0.231 0.000 1.137 212 R CA 1.729 57.603 56.100 -0.378 0.000 0.945 212 R CB -0.303 29.595 30.300 -0.670 0.000 0.845 212 R HN 0.730 nan 8.270 nan 0.000 0.430 213 E N -0.015 120.040 120.200 -0.241 0.000 2.110 213 E HA -0.148 4.202 4.350 0.000 0.000 0.193 213 E C 1.799 178.342 176.600 -0.096 0.000 0.988 213 E CA 1.380 57.694 56.400 -0.144 0.000 0.804 213 E CB 0.109 29.727 29.700 -0.138 0.000 0.745 213 E HN 0.227 nan 8.360 nan 0.000 0.458 214 V N 1.079 120.927 119.914 -0.110 0.000 2.427 214 V HA -0.214 3.906 4.120 0.000 0.000 0.248 214 V C 2.343 178.422 176.094 -0.026 0.000 1.051 214 V CA 2.087 64.345 62.300 -0.069 0.000 1.048 214 V CB -0.589 31.184 31.823 -0.083 0.000 0.666 214 V HN 0.377 nan 8.190 nan 0.000 0.456 215 T N 0.277 114.826 114.554 -0.008 0.000 2.737 215 T HA -0.082 4.268 4.350 0.000 0.000 0.265 215 T C 1.883 176.610 174.700 0.046 0.000 1.038 215 T CA 1.395 63.522 62.100 0.044 0.000 1.144 215 T CB -0.224 68.707 68.868 0.106 0.000 0.866 215 T HN 0.287 nan 8.240 nan 0.000 0.434 216 L N 0.521 121.754 121.223 0.017 0.000 2.056 216 L HA -0.046 4.294 4.340 0.000 0.000 0.207 216 L C 2.707 179.631 176.870 0.090 0.000 1.078 216 L CA 1.334 56.204 54.840 0.050 0.000 0.749 216 L CB -0.408 41.654 42.059 0.006 0.000 0.901 216 L HN 0.200 nan 8.230 nan 0.000 0.433 217 K N -0.374 120.047 120.400 0.035 0.000 2.062 217 K HA -0.130 4.191 4.320 0.000 0.000 0.205 217 K C 2.005 178.618 176.600 0.023 0.000 1.051 217 K CA 1.684 57.983 56.287 0.021 0.000 0.941 217 K CB 0.037 32.532 32.500 -0.008 0.000 0.719 217 K HN 0.163 nan 8.250 nan 0.000 0.440 218 T N 0.717 115.285 114.554 0.023 0.000 2.821 218 T HA -0.126 4.224 4.350 0.000 0.000 0.267 218 T C 1.350 176.063 174.700 0.021 0.000 1.046 218 T CA 1.198 63.300 62.100 0.005 0.000 1.139 218 T CB -0.314 68.544 68.868 -0.016 0.000 0.871 218 T HN 0.266 nan 8.240 nan 0.000 0.454 219 F N 2.277 122.190 119.950 -0.062 0.000 2.102 219 F HA 0.035 4.562 4.527 0.000 0.000 0.298 219 F C 2.450 178.223 175.800 -0.044 0.000 1.105 219 F CA 1.046 59.010 58.000 -0.059 0.000 1.239 219 F CB -0.651 38.316 39.000 -0.055 0.000 0.991 219 F HN 0.133 nan 8.300 nan 0.000 0.474 220 A N -0.011 122.810 122.820 0.000 0.000 1.902 220 A HA -0.189 4.131 4.320 0.000 0.000 0.217 220 A C 2.086 179.594 177.584 -0.126 0.000 1.181 220 A CA 2.014 54.006 52.037 -0.074 0.000 0.623 220 A CB -0.793 18.229 19.000 0.036 0.000 0.818 220 A HN 0.580 nan 8.150 nan 0.000 0.443 221 E N -0.522 119.629 120.200 -0.081 0.000 2.250 221 E HA -0.009 4.341 4.350 0.000 0.000 0.192 221 E C -0.067 176.484 176.600 -0.081 0.000 0.986 221 E CA 0.061 56.421 56.400 -0.068 0.000 0.849 221 E CB 0.014 29.692 29.700 -0.036 0.000 0.797 221 E HN 0.534 nan 8.360 nan 0.000 0.482 222 D N 1.133 121.472 120.400 -0.102 0.000 2.425 222 D HA -0.027 4.614 4.640 0.000 0.000 0.247 222 D C -0.427 175.811 176.300 -0.103 0.000 1.147 222 D CA 0.270 54.218 54.000 -0.086 0.000 0.879 222 D CB 0.443 41.195 40.800 -0.080 0.000 1.179 222 D HN -0.118 nan 8.370 nan 0.000 0.456 223 N N 2.423 121.093 118.700 -0.049 0.000 2.976 223 N HA 0.131 4.871 4.740 0.000 0.000 0.255 223 N C -1.562 173.954 175.510 0.010 0.000 1.312 223 N CA -0.334 52.701 53.050 -0.025 0.000 0.897 223 N CB 0.371 38.863 38.487 0.008 0.000 1.184 223 N HN 0.170 nan 8.380 nan 0.000 0.497 224 S N 0.257 115.947 115.700 -0.017 0.000 2.638 224 S HA 0.755 5.225 4.470 0.000 0.000 0.298 224 S C 0.503 175.102 174.600 -0.001 0.000 1.111 224 S CA -0.471 57.726 58.200 -0.005 0.000 1.027 224 S CB 1.223 64.406 63.200 -0.029 0.000 1.064 224 S HN 0.439 nan 8.310 nan 0.000 0.525 225 A N 1.945 124.744 122.820 -0.034 0.000 2.500 225 A HA 0.563 4.883 4.320 0.000 0.000 0.267 225 A C 0.260 177.816 177.584 -0.047 0.000 1.290 225 A CA -0.208 51.768 52.037 -0.102 0.000 0.928 225 A CB -0.086 18.654 19.000 -0.433 0.000 1.066 225 A HN 0.491 nan 8.150 nan 0.000 0.516 226 S N -0.912 114.767 115.700 -0.035 0.000 2.750 226 S HA 0.312 4.782 4.470 0.000 0.000 0.276 226 S C 0.835 175.407 174.600 -0.046 0.000 1.165 226 S CA -0.435 57.749 58.200 -0.026 0.000 1.047 226 S CB 1.433 64.607 63.200 -0.043 0.000 1.056 226 S HN 0.092 nan 8.310 nan 0.000 0.481 227 V N 4.679 124.548 119.914 -0.074 0.000 2.490 227 V HA -0.169 3.952 4.120 0.000 0.000 0.250 227 V C 2.267 178.335 176.094 -0.044 0.000 1.061 227 V CA 1.845 64.109 62.300 -0.060 0.000 1.064 227 V CB -0.463 31.312 31.823 -0.080 0.000 0.670 227 V HN 0.721 nan 8.190 nan 0.000 0.461 228 Q N 0.266 120.040 119.800 -0.042 0.000 2.096 228 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 228 Q C 2.332 178.330 176.000 -0.003 0.000 0.982 228 Q CA 2.153 57.944 55.803 -0.020 0.000 0.850 228 Q CB -0.647 28.077 28.738 -0.024 0.000 0.901 228 Q HN 0.662 nan 8.270 nan 0.000 0.422 229 A N -0.437 122.373 122.820 -0.018 0.000 1.968 229 A HA -0.130 4.191 4.320 0.000 0.000 0.217 229 A C 2.186 179.787 177.584 0.028 0.000 1.169 229 A CA 1.662 53.700 52.037 0.001 0.000 0.638 229 A CB -0.711 18.273 19.000 -0.027 0.000 0.812 229 A HN 0.372 nan 8.150 nan 0.000 0.446 230 T N 1.184 115.730 114.554 -0.013 0.000 2.746 230 T HA -0.179 4.171 4.350 0.000 0.000 0.267 230 T C 2.013 176.662 174.700 -0.085 0.000 1.039 230 T CA 1.861 63.941 62.100 -0.035 0.000 1.142 230 T CB -0.438 68.407 68.868 -0.039 0.000 0.866 230 T HN 0.726 nan 8.240 nan 0.000 0.444 231 M N -0.210 119.319 119.600 -0.118 0.000 2.296 231 M HA -0.001 4.479 4.480 0.000 0.000 0.265 231 M C 2.210 178.403 176.300 -0.178 0.000 1.064 231 M CA 1.640 56.759 55.300 -0.303 0.000 1.109 231 M CB -0.888 31.547 32.600 -0.275 0.000 1.396 231 M HN 0.205 nan 8.290 nan 0.000 0.430 232 Y N 1.875 122.100 120.300 -0.125 0.000 2.263 232 Y HA -0.056 4.494 4.550 0.000 0.000 0.292 232 Y C 2.103 177.969 175.900 -0.056 0.000 1.130 232 Y CA 1.652 59.716 58.100 -0.060 0.000 1.179 232 Y CB -0.024 38.415 38.460 -0.035 0.000 0.998 232 Y HN 0.187 nan 8.280 nan 0.000 0.532 233 K N -0.401 120.017 120.400 0.031 0.000 2.097 233 K HA -0.157 4.163 4.320 0.000 0.000 0.205 233 K C 2.018 178.553 176.600 -0.109 0.000 1.050 233 K CA 1.735 58.002 56.287 -0.035 0.000 0.938 233 K CB -0.164 32.337 32.500 0.002 0.000 0.718 233 K HN 0.397 nan 8.250 nan 0.000 0.442 234 M N 0.384 119.895 119.600 -0.148 0.000 2.067 234 M HA -0.157 4.323 4.480 0.000 0.000 0.260 234 M C 2.475 178.748 176.300 -0.044 0.000 1.069 234 M CA 1.739 56.957 55.300 -0.137 0.000 1.117 234 M CB -0.377 32.019 32.600 -0.339 0.000 1.334 234 M HN 0.194 nan 8.290 nan 0.000 0.407 235 A N 0.037 122.837 122.820 -0.033 0.000 1.902 235 A HA -0.196 4.124 4.320 0.000 0.000 0.217 235 A C 1.962 179.464 177.584 -0.137 0.000 1.181 235 A CA 1.776 53.826 52.037 0.022 0.000 0.623 235 A CB -0.780 18.239 19.000 0.031 0.000 0.818 235 A HN 0.522 nan 8.150 nan 0.000 0.443 236 E N -0.502 119.539 120.200 -0.265 0.000 2.049 236 E HA -0.291 4.059 4.350 0.000 0.000 0.198 236 E C 2.322 178.836 176.600 -0.143 0.000 1.007 236 E CA 1.808 58.063 56.400 -0.242 0.000 0.809 236 E CB -0.230 29.315 29.700 -0.258 0.000 0.749 236 E HN 0.764 nan 8.360 nan 0.000 0.450 237 Q N 0.161 119.891 119.800 -0.117 0.000 2.096 237 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 237 Q C 2.262 178.194 176.000 -0.113 0.000 0.982 237 Q CA 1.276 57.022 55.803 -0.096 0.000 0.850 237 Q CB -0.128 28.561 28.738 -0.081 0.000 0.901 237 Q HN 0.354 nan 8.270 nan 0.000 0.422 238 I N 0.185 120.681 120.570 -0.123 0.000 2.252 238 I HA -0.279 3.891 4.170 0.000 0.000 0.245 238 I C 2.080 178.092 176.117 -0.176 0.000 1.102 238 I CA 0.979 62.173 61.300 -0.177 0.000 1.385 238 I CB -0.187 37.691 38.000 -0.203 0.000 1.064 238 I HN 0.208 nan 8.210 nan 0.000 0.414 239 L N 0.459 121.596 121.223 -0.142 0.000 2.056 239 L HA -0.182 4.159 4.340 0.000 0.000 0.207 239 L C 2.861 179.667 176.870 -0.108 0.000 1.078 239 L CA 1.272 56.035 54.840 -0.128 0.000 0.749 239 L CB -0.635 41.357 42.059 -0.112 0.000 0.901 239 L HN 0.237 nan 8.230 nan 0.000 0.433 240 A N -0.029 122.733 122.820 -0.097 0.000 1.940 240 A HA -0.197 4.123 4.320 0.000 0.000 0.219 240 A C 2.274 179.814 177.584 -0.073 0.000 1.176 240 A CA 1.471 53.463 52.037 -0.074 0.000 0.631 240 A CB -0.409 18.550 19.000 -0.067 0.000 0.814 240 A HN 0.357 nan 8.150 nan 0.000 0.446 241 R N -1.719 118.725 120.500 -0.094 0.000 2.297 241 R HA 0.084 4.424 4.340 0.000 0.000 0.197 241 R C 0.037 176.281 176.300 -0.092 0.000 0.943 241 R CA 0.415 56.462 56.100 -0.089 0.000 1.038 241 R CB 0.217 30.455 30.300 -0.103 0.000 0.957 241 R HN 0.465 nan 8.270 nan 0.000 0.484 242 Q N 0.237 119.969 119.800 -0.113 0.000 2.374 242 Q HA 0.085 4.425 4.340 0.000 0.000 0.250 242 Q C -0.244 175.699 176.000 -0.095 0.000 0.918 242 Q CA -0.193 55.546 55.803 -0.106 0.000 0.778 242 Q CB 1.783 30.406 28.738 -0.190 0.000 1.328 242 Q HN -0.204 nan 8.270 nan 0.000 0.445 243 Q N 2.725 122.500 119.800 -0.040 0.000 2.230 243 Q HA 0.110 4.450 4.340 0.000 0.000 0.202 243 Q C 0.542 176.527 176.000 -0.025 0.000 0.963 243 Q CA 1.000 56.785 55.803 -0.030 0.000 0.866 243 Q CB 0.218 28.954 28.738 -0.003 0.000 0.931 243 Q HN 0.707 nan 8.270 nan 0.000 0.452 244 L N 0.148 121.374 121.223 0.005 0.000 2.610 244 L HA 0.075 4.415 4.340 0.000 0.000 0.232 244 L C -0.189 176.679 176.870 -0.003 0.000 1.149 244 L CA 0.462 55.337 54.840 0.059 0.000 0.872 244 L CB -0.065 42.124 42.059 0.217 0.000 0.992 244 L HN 0.146 nan 8.230 nan 0.000 0.447 245 I N -0.497 119.976 120.570 -0.162 0.000 2.353 245 I HA 0.104 4.274 4.170 0.000 0.000 0.293 245 I C 1.417 177.453 176.117 -0.135 0.000 0.992 245 I CA 0.074 61.217 61.300 -0.261 0.000 1.268 245 I CB 1.296 39.092 38.000 -0.341 0.000 1.387 245 I HN 0.241 nan 8.210 nan 0.000 0.478 246 E N 3.063 123.201 120.200 -0.104 0.000 2.166 246 E HA 0.029 4.379 4.350 0.000 0.000 0.192 246 E C 0.187 176.755 176.600 -0.054 0.000 0.967 246 E CA 0.722 57.084 56.400 -0.063 0.000 0.840 246 E CB 0.502 30.176 29.700 -0.044 0.000 0.795 246 E HN 0.757 nan 8.360 nan 0.000 0.470 247 T N -1.678 112.843 114.554 -0.054 0.000 2.883 247 T HA 0.556 4.906 4.350 0.000 0.000 0.301 247 T C -0.717 173.970 174.700 -0.021 0.000 1.158 247 T CA -0.863 61.217 62.100 -0.033 0.000 1.007 247 T CB 2.278 71.135 68.868 -0.018 0.000 1.186 247 T HN -0.165 nan 8.240 nan 0.000 0.499 248 V N 1.495 121.406 119.914 -0.005 0.000 2.588 248 V HA 0.668 4.788 4.120 0.000 0.000 0.304 248 V C -0.407 175.697 176.094 0.017 0.000 1.042 248 V CA -0.704 61.604 62.300 0.013 0.000 0.877 248 V CB 1.584 33.423 31.823 0.027 0.000 0.996 248 V HN 1.075 nan 8.190 nan 0.000 0.425 249 E N 3.031 123.205 120.200 -0.043 0.000 2.210 249 E HA 0.567 4.917 4.350 0.000 0.000 0.266 249 E C -2.054 174.483 176.600 -0.105 0.000 0.883 249 E CA -0.552 55.836 56.400 -0.022 0.000 0.761 249 E CB 1.729 31.410 29.700 -0.031 0.000 1.156 249 E HN 0.623 nan 8.360 nan 0.000 0.412 250 Y N 1.548 121.866 120.300 0.031 0.000 2.429 250 Y HA 0.403 4.953 4.550 0.000 0.000 0.342 250 Y C -0.211 175.698 175.900 0.015 0.000 1.004 250 Y CA -0.519 57.599 58.100 0.029 0.000 1.075 250 Y CB 2.492 40.970 38.460 0.030 0.000 1.214 250 Y HN 0.370 nan 8.280 nan 0.000 0.455 251 S N 4.779 120.581 115.700 0.170 0.000 2.756 251 S HA 0.621 5.091 4.470 0.000 0.000 0.303 251 S C -1.679 172.970 174.600 0.082 0.000 1.135 251 S CA -0.599 57.657 58.200 0.092 0.000 1.066 251 S CB 0.008 63.230 63.200 0.037 0.000 1.008 251 S HN 0.586 nan 8.310 nan 0.000 0.482 252 L N 6.044 127.302 121.223 0.058 0.000 2.342 252 L HA 0.482 4.822 4.340 0.000 0.000 0.276 252 L C -2.658 174.205 176.870 -0.012 0.000 0.997 252 L CA -2.104 52.750 54.840 0.022 0.000 0.838 252 L CB 1.940 44.007 42.059 0.013 0.000 1.224 252 L HN 0.400 nan 8.230 nan 0.000 0.416 253 P HA 0.179 nan 4.420 nan 0.000 0.288 253 P C -0.436 176.815 177.300 -0.083 0.000 1.363 253 P CA -0.393 62.681 63.100 -0.043 0.000 0.837 253 P CB 0.531 32.210 31.700 -0.035 0.000 0.981 254 N N 3.326 121.952 118.700 -0.124 0.000 2.395 254 N HA 0.002 4.742 4.740 0.000 0.000 0.246 254 N C -0.141 175.153 175.510 -0.359 0.000 1.246 254 N CA 0.610 53.508 53.050 -0.253 0.000 0.879 254 N CB 0.575 38.841 38.487 -0.368 0.000 1.098 254 N HN 0.266 nan 8.380 nan 0.000 0.444 255 K N 2.276 122.473 120.400 -0.339 0.000 2.559 255 K HA 0.264 4.584 4.320 0.000 0.000 0.249 255 K C -0.948 175.525 176.600 -0.212 0.000 0.958 255 K CA -0.604 55.538 56.287 -0.242 0.000 0.901 255 K CB 1.209 33.683 32.500 -0.043 0.000 1.124 255 K HN 0.464 nan 8.250 nan 0.000 0.437 256 H N 1.912 120.962 119.070 -0.033 0.000 2.582 256 H HA 0.134 4.690 4.556 0.001 0.000 0.345 256 H C -0.692 174.563 175.328 -0.123 0.000 1.104 256 H CA 0.113 56.173 56.048 0.021 0.000 1.390 256 H CB 0.701 30.463 29.762 0.001 0.000 1.461 256 H HN 0.432 nan 8.280 nan 0.000 0.551 257 Y N 1.951 122.354 120.300 0.172 0.000 2.338 257 Y HA 0.163 4.713 4.550 0.000 0.000 0.328 257 Y C -0.426 175.777 175.900 0.505 0.000 0.965 257 Y CA -0.703 57.506 58.100 0.182 0.000 1.208 257 Y CB 0.595 39.073 38.460 0.030 0.000 1.132 257 Y HN 0.407 nan 8.280 nan 0.000 0.469 258 F N 1.821 121.970 119.950 0.332 0.000 2.384 258 F HA 0.284 4.811 4.527 0.000 0.000 0.338 258 F C 0.852 176.853 175.800 0.334 0.000 1.103 258 F CA -1.595 56.582 58.000 0.295 0.000 1.157 258 F CB 0.831 39.920 39.000 0.149 0.000 1.167 258 F HN 0.436 nan 8.300 nan 0.000 0.529 259 E N 2.628 123.056 120.200 0.381 0.000 2.373 259 E HA 0.233 4.583 4.350 0.000 0.000 0.267 259 E C -0.588 176.021 176.600 0.014 0.000 1.032 259 E CA -0.089 56.295 56.400 -0.026 0.000 0.889 259 E CB 0.925 30.610 29.700 -0.026 0.000 0.984 259 E HN 0.354 nan 8.360 nan 0.000 0.425 260 I N 2.830 123.350 120.570 -0.083 0.000 2.328 260 I HA 0.094 4.264 4.170 0.000 0.000 0.287 260 I C -0.138 175.987 176.117 0.015 0.000 1.012 260 I CA -0.755 60.558 61.300 0.021 0.000 1.195 260 I CB 1.005 39.028 38.000 0.038 0.000 1.350 260 I HN 0.356 nan 8.210 nan 0.000 0.464 261 D N 7.403 127.848 120.400 0.076 0.000 2.338 261 D HA 0.170 4.811 4.640 0.000 0.000 0.255 261 D C 0.318 176.714 176.300 0.161 0.000 1.237 261 D CA 0.216 54.272 54.000 0.093 0.000 0.883 261 D CB 1.041 41.913 40.800 0.120 0.000 1.087 261 D HN 0.486 nan 8.370 nan 0.000 0.485 262 L N 2.923 124.144 121.223 -0.003 0.000 2.808 262 L HA 0.037 4.377 4.340 0.000 0.000 0.246 262 L C 2.063 178.665 176.870 -0.447 0.000 1.153 262 L CA -0.060 54.626 54.840 -0.257 0.000 0.956 262 L CB 0.084 42.005 42.059 -0.231 0.000 1.270 262 L HN 0.365 nan 8.230 nan 0.000 0.528 263 S N 0.108 115.714 115.700 -0.157 0.000 2.469 263 S HA -0.170 4.300 4.470 0.000 0.000 0.238 263 S C 1.679 176.240 174.600 -0.066 0.000 0.998 263 S CA 0.351 58.496 58.200 -0.092 0.000 0.957 263 S CB -0.469 62.735 63.200 0.006 0.000 0.764 263 S HN 0.700 nan 8.310 nan 0.000 0.514 264 W N 1.413 122.745 121.300 0.052 0.000 2.699 264 W HA 0.207 4.867 4.660 0.001 0.000 0.249 264 W C 0.565 177.129 176.519 0.075 0.000 1.280 264 W CA 0.248 57.622 57.345 0.050 0.000 1.345 264 W CB -1.012 28.479 29.460 0.050 0.000 1.128 264 W HN 0.495 nan 8.180 nan 0.000 0.642 265 H N 1.851 120.491 119.070 -0.717 0.000 2.683 265 H HA 0.248 4.805 4.556 0.000 0.000 0.270 265 H C 0.480 175.605 175.328 -0.339 0.000 1.201 265 H CA -0.615 55.026 56.048 -0.677 0.000 1.277 265 H CB -0.090 28.925 29.762 -1.245 0.000 1.400 265 H HN -0.030 nan 8.280 nan 0.000 0.504 266 K N 3.657 123.812 120.400 -0.409 0.000 3.035 266 K HA -0.221 4.099 4.320 0.000 0.000 0.262 266 K C 0.869 177.372 176.600 -0.162 0.000 1.024 266 K CA 0.722 56.839 56.287 -0.283 0.000 0.748 266 K CB -1.556 30.730 32.500 -0.356 0.000 1.247 266 K HN 1.108 nan 8.250 nan 0.000 0.482 267 G N -0.016 108.709 108.800 -0.125 0.000 2.203 267 G HA2 -0.321 3.640 3.960 0.000 0.000 0.263 267 G HA3 -0.321 3.640 3.960 0.000 0.000 0.263 267 G C 0.089 174.939 174.900 -0.083 0.000 1.012 267 G CA 0.181 45.233 45.100 -0.081 0.000 0.749 267 G HN 0.224 nan 8.290 nan 0.000 0.512 268 L N 0.410 121.565 121.223 -0.113 0.000 2.540 268 L HA 0.238 4.578 4.340 0.000 0.000 0.276 268 L C 0.579 177.400 176.870 -0.081 0.000 1.212 268 L CA 0.474 55.258 54.840 -0.094 0.000 0.893 268 L CB 0.653 42.639 42.059 -0.121 0.000 1.138 268 L HN 0.302 nan 8.230 nan 0.000 0.491 269 Q N 3.933 123.700 119.800 -0.055 0.000 2.347 269 Q HA 0.263 4.604 4.340 0.000 0.000 0.262 269 Q C -0.109 175.865 176.000 -0.044 0.000 0.980 269 Q CA -0.029 55.750 55.803 -0.040 0.000 0.867 269 Q CB 1.187 29.911 28.738 -0.024 0.000 1.242 269 Q HN 0.576 nan 8.270 nan 0.000 0.453 270 N N 0.727 119.394 118.700 -0.054 0.000 2.193 270 N HA -0.014 4.727 4.740 0.000 0.000 0.236 270 N C -1.043 174.404 175.510 -0.104 0.000 1.347 270 N CA 0.146 53.147 53.050 -0.081 0.000 0.812 270 N CB 0.849 39.278 38.487 -0.098 0.000 1.297 270 N HN 0.515 nan 8.380 nan 0.000 0.499 271 T N -3.921 110.601 114.554 -0.053 0.000 2.949 271 T HA 0.742 5.092 4.350 0.000 0.000 0.287 271 T C 1.194 175.901 174.700 0.011 0.000 1.034 271 T CA 0.023 62.103 62.100 -0.033 0.000 1.018 271 T CB 1.440 70.304 68.868 -0.006 0.000 1.135 271 T HN 0.248 nan 8.240 nan 0.000 0.532 272 G N 2.008 110.837 108.800 0.049 0.000 2.685 272 G HA2 -0.456 3.504 3.960 0.000 0.000 0.329 272 G HA3 -0.456 3.504 3.960 0.000 0.000 0.329 272 G C 0.919 175.875 174.900 0.093 0.000 1.271 272 G CA 1.246 46.399 45.100 0.088 0.000 1.003 272 G HN 1.282 nan 8.290 nan 0.000 0.549 273 K N 1.253 121.697 120.400 0.074 0.000 2.365 273 K HA 0.076 4.396 4.320 0.000 0.000 0.199 273 K C 1.837 178.472 176.600 0.058 0.000 1.045 273 K CA 1.739 58.069 56.287 0.071 0.000 0.962 273 K CB -0.267 32.263 32.500 0.051 0.000 0.759 273 K HN 0.536 nan 8.250 nan 0.000 0.469 274 N N 0.523 119.246 118.700 0.038 0.000 2.280 274 N HA 0.116 4.856 4.740 0.000 0.000 0.192 274 N C -0.576 174.939 175.510 0.009 0.000 1.109 274 N CA -0.017 53.045 53.050 0.022 0.000 0.855 274 N CB 0.781 39.270 38.487 0.003 0.000 0.974 274 N HN 0.196 nan 8.380 nan 0.000 0.482 275 A N 1.093 123.920 122.820 0.011 0.000 2.505 275 A HA 0.034 4.354 4.320 0.000 0.000 0.271 275 A C 0.636 178.239 177.584 0.033 0.000 1.112 275 A CA 0.317 52.303 52.037 -0.084 0.000 0.781 275 A CB 0.083 19.005 19.000 -0.130 0.000 1.059 275 A HN 0.361 nan 8.150 nan 0.000 0.508 276 E N 1.705 121.896 120.200 -0.015 0.000 2.414 276 E HA 0.127 4.477 4.350 0.000 0.000 0.208 276 E C -0.564 176.166 176.600 0.217 0.000 0.820 276 E CA 0.070 56.560 56.400 0.150 0.000 1.143 276 E CB 0.690 30.444 29.700 0.091 0.000 1.150 276 E HN 0.473 nan 8.360 nan 0.000 0.540 277 V N 2.508 122.437 119.914 0.026 0.000 2.370 277 V HA 0.346 4.466 4.120 0.000 0.000 0.283 277 V C -0.815 175.262 176.094 -0.030 0.000 1.023 277 V CA -0.374 61.981 62.300 0.093 0.000 0.857 277 V CB 0.405 32.254 31.823 0.042 0.000 0.985 277 V HN 0.023 nan 8.190 nan 0.000 0.443 278 F N 2.014 122.048 119.950 0.139 0.000 2.598 278 F HA 0.811 5.338 4.527 0.000 0.000 0.327 278 F C 0.414 176.309 175.800 0.159 0.000 1.057 278 F CA -0.930 57.181 58.000 0.185 0.000 0.957 278 F CB 1.868 41.028 39.000 0.267 0.000 1.278 278 F HN 0.462 nan 8.300 nan 0.000 0.484 279 A N 2.524 125.550 122.820 0.342 0.000 2.277 279 A HA 0.681 5.001 4.320 0.000 0.000 0.318 279 A C -2.789 174.782 177.584 -0.022 0.000 1.339 279 A CA -1.754 50.373 52.037 0.151 0.000 0.875 279 A CB -0.065 19.010 19.000 0.125 0.000 1.158 279 A HN 0.333 nan 8.150 nan 0.000 0.514 280 P HA 0.147 nan 4.420 nan 0.000 0.271 280 P C -0.698 176.336 177.300 -0.443 0.000 1.220 280 P CA 0.187 62.901 63.100 -0.643 0.000 0.768 280 P CB 0.638 31.988 31.700 -0.583 0.000 0.848 281 Q N 1.890 121.375 119.800 -0.525 0.000 2.303 281 Q HA 0.225 4.565 4.340 0.000 0.000 0.257 281 Q C 0.816 176.650 176.000 -0.276 0.000 0.941 281 Q CA -0.118 55.434 55.803 -0.418 0.000 0.931 281 Q CB 1.390 29.754 28.738 -0.623 0.000 1.215 281 Q HN 0.366 nan 8.270 nan 0.000 0.437 282 S N 1.914 117.501 115.700 -0.190 0.000 2.428 282 S HA -0.084 4.386 4.470 0.000 0.000 0.230 282 S C 0.128 174.676 174.600 -0.088 0.000 1.014 282 S CA 1.192 59.318 58.200 -0.124 0.000 0.957 282 S CB 0.121 63.267 63.200 -0.090 0.000 0.784 282 S HN 0.800 nan 8.310 nan 0.000 0.499 283 D N -0.922 119.428 120.400 -0.084 0.000 2.685 283 D HA 0.421 5.061 4.640 0.000 0.000 0.236 283 D C -3.100 173.174 176.300 -0.043 0.000 1.233 283 D CA -1.364 52.612 54.000 -0.040 0.000 0.760 283 D CB 0.508 41.292 40.800 -0.028 0.000 1.410 283 D HN -0.078 nan 8.370 nan 0.000 0.439 284 P HA 0.415 nan 4.420 nan 0.000 0.297 284 P C -1.120 176.241 177.300 0.101 0.000 1.307 284 P CA -0.707 62.408 63.100 0.025 0.000 0.773 284 P CB 0.557 32.269 31.700 0.020 0.000 1.265 285 N N -2.143 116.626 118.700 0.115 0.000 2.277 285 N HA 0.320 5.060 4.740 0.000 0.000 0.286 285 N C -0.283 175.343 175.510 0.193 0.000 1.140 285 N CA -0.684 52.495 53.050 0.215 0.000 0.799 285 N CB 1.671 40.179 38.487 0.035 0.000 1.596 285 N HN 0.473 nan 8.380 nan 0.000 0.473 286 G N 0.113 109.101 108.800 0.313 0.000 2.527 286 G HA2 0.420 4.380 3.960 0.000 0.000 0.248 286 G HA3 0.420 4.380 3.960 0.000 0.000 0.248 286 G C -0.785 174.127 174.900 0.021 0.000 1.231 286 G CA -0.261 44.906 45.100 0.111 0.000 0.838 286 G HN 0.521 nan 8.290 nan 0.000 0.570 287 L N 1.368 122.592 121.223 0.001 0.000 2.476 287 L HA 0.682 5.022 4.340 0.000 0.000 0.269 287 L C -1.193 175.672 176.870 -0.009 0.000 0.965 287 L CA -0.682 54.154 54.840 -0.007 0.000 0.845 287 L CB 1.796 43.854 42.059 -0.002 0.000 1.259 287 L HN 0.390 nan 8.230 nan 0.000 0.403 288 I N 4.736 125.301 120.570 -0.008 0.000 2.465 288 I HA 0.564 4.734 4.170 0.000 0.000 0.291 288 I C -0.374 175.759 176.117 0.026 0.000 1.014 288 I CA -0.238 61.061 61.300 -0.002 0.000 1.093 288 I CB 1.880 39.868 38.000 -0.020 0.000 1.267 288 I HN 0.515 nan 8.210 nan 0.000 0.431 289 K N 4.791 125.211 120.400 0.034 0.000 2.444 289 K HA 0.954 5.274 4.320 0.000 0.000 0.252 289 K C -1.346 175.296 176.600 0.069 0.000 0.993 289 K CA -0.812 55.511 56.287 0.059 0.000 0.847 289 K CB 2.567 35.092 32.500 0.041 0.000 1.340 289 K HN 0.824 nan 8.250 nan 0.000 0.446 290 C N -1.769 117.589 119.300 0.097 0.000 3.289 290 C HA 0.566 5.027 4.460 0.000 0.000 0.354 290 C C -1.185 173.871 174.990 0.110 0.000 1.201 290 C CA -0.821 58.257 59.018 0.100 0.000 1.199 290 C CB 1.080 28.897 27.740 0.128 0.000 1.511 290 C HN 0.744 nan 8.230 nan 0.000 0.506 291 T N 1.935 116.541 114.554 0.088 0.000 2.809 291 T HA 0.650 5.000 4.350 0.000 0.000 0.284 291 T C -0.562 174.185 174.700 0.077 0.000 0.992 291 T CA -0.400 61.741 62.100 0.069 0.000 0.957 291 T CB 1.488 70.379 68.868 0.038 0.000 0.942 291 T HN 0.857 nan 8.240 nan 0.000 0.439 292 V N 3.016 122.969 119.914 0.066 0.000 2.409 292 V HA 0.790 4.910 4.120 0.000 0.000 0.291 292 V C 0.691 176.789 176.094 0.006 0.000 1.020 292 V CA -0.459 61.869 62.300 0.046 0.000 0.848 292 V CB 1.532 33.345 31.823 -0.016 0.000 0.990 292 V HN 1.038 nan 8.190 nan 0.000 0.430 293 G N 4.312 113.120 108.800 0.013 0.000 2.938 293 G HA2 0.672 4.632 3.960 0.000 0.000 0.258 293 G HA3 0.672 4.632 3.960 0.000 0.000 0.258 293 G C -0.684 174.210 174.900 -0.010 0.000 1.356 293 G CA -0.996 44.101 45.100 -0.004 0.000 1.052 293 G HN 0.583 nan 8.290 nan 0.000 0.550 294 R N -0.172 120.321 120.500 -0.012 0.000 2.486 294 R HA 0.509 4.849 4.340 0.000 0.000 0.286 294 R C 0.459 176.762 176.300 0.005 0.000 0.999 294 R CA -0.371 55.722 56.100 -0.011 0.000 0.993 294 R CB 1.414 31.703 30.300 -0.019 0.000 1.084 294 R HN 0.492 nan 8.270 nan 0.000 0.487 295 S N 0.000 115.706 115.700 0.010 0.000 2.498 295 S HA 0.000 4.470 4.470 0.000 0.000 0.327 295 S CA 0.000 58.211 58.200 0.018 0.000 1.107 295 S CB 0.000 63.213 63.200 0.021 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517