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 2cb2_1_D DATA FIRST_RESID 2 DATA SEQUENCE PKPYVAINMA ELKNEPKTFE MFASVGPKVX MVTARHPGFV GFQNHIQIGI DATA SEQUENCE LPFGNRYGGA KMDMTKESST VRVLQYTFWK DWKDHEEMHR QNWSYLFRLC DATA SEQUENCE YSCASQMIWG PWEPIYEIIY ANMPINTEMT DFTAVVGKKF AEGKPLDIPV DATA SEQUENCE ISQPYGKRVV AFAEHSVIPG KEKQFEDAIV RTLEMLKKAP GFLGAMVLKE DATA SEQUENCE IGVSGIGSMQ FGAKGFHQVL ENPGSLEPDP NNVMYSVPEA KNTPQQYIVH DATA SEQUENCE VEWANTDALM FGMGRVLLYP ELRQVHDEVL DTLVYGPYIR ILNPMMEGTF DATA SEQUENCE WREYLNE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.222 177.300 -0.131 0.000 1.155 2 P CA 0.000 62.942 63.100 -0.263 0.000 0.800 2 P CB 0.000 31.583 31.700 -0.194 0.000 0.726 3 K N 1.639 122.039 120.400 -0.001 0.000 2.383 3 K HA 0.352 4.672 4.320 -0.000 0.000 0.286 3 K C -1.921 174.796 176.600 0.196 0.000 1.051 3 K CA -1.039 55.297 56.287 0.082 0.000 0.974 3 K CB 0.140 32.649 32.500 0.015 0.000 0.968 3 K HN 0.313 nan 8.250 nan 0.000 0.475 4 P HA 0.037 nan 4.420 nan 0.000 0.276 4 P C -0.871 176.557 177.300 0.214 0.000 1.261 4 P CA -0.235 63.100 63.100 0.392 0.000 0.800 4 P CB 0.505 32.465 31.700 0.432 0.000 1.066 5 Y N -1.199 119.324 120.300 0.371 0.000 2.316 5 Y HA 0.386 4.936 4.550 -0.000 0.000 0.324 5 Y C 0.577 176.660 175.900 0.304 0.000 1.267 5 Y CA -0.354 57.946 58.100 0.335 0.000 1.311 5 Y CB 1.151 39.838 38.460 0.379 0.000 1.267 5 Y HN -0.023 nan 8.280 nan 0.000 0.516 6 V N 1.499 121.612 119.914 0.332 0.000 2.531 6 V HA 0.712 4.832 4.120 -0.000 0.000 0.301 6 V C -0.492 175.649 176.094 0.078 0.000 1.034 6 V CA -1.174 61.144 62.300 0.030 0.000 0.865 6 V CB 1.264 32.957 31.823 -0.218 0.000 0.995 6 V HN 0.847 nan 8.190 nan 0.000 0.424 7 A N 5.909 128.746 122.820 0.028 0.000 2.292 7 A HA 0.883 5.203 4.320 -0.000 0.000 0.319 7 A C -0.560 176.993 177.584 -0.052 0.000 1.206 7 A CA -0.443 51.543 52.037 -0.085 0.000 0.835 7 A CB 0.435 19.272 19.000 -0.273 0.000 1.164 7 A HN 0.813 nan 8.150 nan 0.000 0.505 8 I N 3.404 123.969 120.570 -0.008 0.000 2.390 8 I HA 0.184 4.354 4.170 -0.000 0.000 0.283 8 I C -0.057 176.117 176.117 0.095 0.000 1.016 8 I CA -0.528 60.780 61.300 0.013 0.000 1.151 8 I CB 1.289 39.265 38.000 -0.040 0.000 1.293 8 I HN 0.664 nan 8.210 nan 0.000 0.458 9 N N 8.531 127.310 118.700 0.132 0.000 2.411 9 N HA 0.361 5.101 4.740 -0.000 0.000 0.259 9 N C -1.076 174.526 175.510 0.155 0.000 1.103 9 N CA 0.006 53.133 53.050 0.128 0.000 0.954 9 N CB 0.826 39.405 38.487 0.153 0.000 1.085 9 N HN 0.539 nan 8.380 nan 0.000 0.485 10 M N 2.505 122.207 119.600 0.170 0.000 2.364 10 M HA 0.635 5.115 4.480 -0.000 0.000 0.334 10 M C -0.458 175.933 176.300 0.151 0.000 1.107 10 M CA -0.757 54.692 55.300 0.250 0.000 0.988 10 M CB 2.148 35.023 32.600 0.458 0.000 1.673 10 M HN 0.495 nan 8.290 nan 0.000 0.441 11 A N 1.919 124.880 122.820 0.235 0.000 2.612 11 A HA 0.681 5.001 4.320 -0.000 0.000 0.293 11 A C -1.792 176.004 177.584 0.353 0.000 1.075 11 A CA -0.701 51.445 52.037 0.182 0.000 0.680 11 A CB 1.894 20.935 19.000 0.068 0.000 1.279 11 A HN 0.819 nan 8.150 nan 0.000 0.411 12 E N 0.772 121.222 120.200 0.418 0.000 2.210 12 E HA 0.672 5.022 4.350 -0.000 0.000 0.266 12 E C -1.796 174.925 176.600 0.202 0.000 0.883 12 E CA -0.476 56.111 56.400 0.312 0.000 0.761 12 E CB 1.168 31.073 29.700 0.342 0.000 1.156 12 E HN 0.530 nan 8.360 nan 0.000 0.412 13 L N 2.739 124.047 121.223 0.142 0.000 2.350 13 L HA 0.445 4.785 4.340 -0.000 0.000 0.260 13 L C -0.197 176.693 176.870 0.033 0.000 1.015 13 L CA -0.891 53.989 54.840 0.068 0.000 0.821 13 L CB 1.637 43.721 42.059 0.041 0.000 1.370 13 L HN 0.424 nan 8.230 nan 0.000 0.416 14 K N 1.035 121.431 120.400 -0.006 0.000 2.485 14 K HA -0.011 4.309 4.320 -0.000 0.000 0.277 14 K C -0.194 176.396 176.600 -0.017 0.000 0.990 14 K CA 0.071 56.356 56.287 -0.004 0.000 0.994 14 K CB 0.169 32.658 32.500 -0.019 0.000 0.906 14 K HN 0.382 nan 8.250 nan 0.000 0.488 15 N N 3.988 122.720 118.700 0.054 0.000 2.719 15 N HA -0.005 4.735 4.740 -0.000 0.000 0.243 15 N C -1.330 174.278 175.510 0.164 0.000 1.104 15 N CA -0.200 52.938 53.050 0.146 0.000 0.981 15 N CB 0.098 38.691 38.487 0.177 0.000 1.290 15 N HN 0.597 nan 8.380 nan 0.000 0.513 16 E N 1.593 121.886 120.200 0.155 0.000 2.412 16 E HA 0.404 4.754 4.350 -0.000 0.000 0.279 16 E C -2.496 174.223 176.600 0.199 0.000 0.984 16 E CA -1.757 54.725 56.400 0.137 0.000 0.788 16 E CB 1.240 30.966 29.700 0.045 0.000 1.277 16 E HN -0.056 nan 8.360 nan 0.000 0.455 17 P HA -0.235 nan 4.420 nan 0.000 0.216 17 P C 1.190 178.527 177.300 0.062 0.000 1.153 17 P CA 1.783 64.972 63.100 0.148 0.000 0.858 17 P CB 0.132 31.871 31.700 0.064 0.000 0.789 18 K N -0.844 119.549 120.400 -0.011 0.000 2.113 18 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 18 K C 1.816 178.301 176.600 -0.191 0.000 1.047 18 K CA 1.984 58.227 56.287 -0.074 0.000 0.928 18 K CB -0.587 31.872 32.500 -0.069 0.000 0.716 18 K HN 0.068 nan 8.250 nan 0.000 0.446 19 T N 0.403 114.773 114.554 -0.306 0.000 2.708 19 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 19 T C 1.456 175.468 174.700 -1.147 0.000 1.037 19 T CA 1.650 63.322 62.100 -0.714 0.000 1.146 19 T CB -0.324 68.061 68.868 -0.806 0.000 0.865 19 T HN 0.175 nan 8.240 nan 0.000 0.435 20 F N 1.448 121.068 119.950 -0.550 0.000 2.234 20 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 20 F C 2.436 178.138 175.800 -0.163 0.000 1.087 20 F CA 0.689 58.477 58.000 -0.354 0.000 1.340 20 F CB -0.525 38.421 39.000 -0.090 0.000 1.031 20 F HN 0.202 nan 8.300 nan 0.000 0.500 21 E N 0.117 120.313 120.200 -0.007 0.000 2.077 21 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 21 E C 2.115 178.700 176.600 -0.025 0.000 0.989 21 E CA 1.870 58.272 56.400 0.003 0.000 0.800 21 E CB -0.295 29.399 29.700 -0.010 0.000 0.746 21 E HN 0.500 nan 8.360 nan 0.000 0.452 22 M N -0.539 118.987 119.600 -0.123 0.000 2.254 22 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 22 M C 1.408 177.739 176.300 0.053 0.000 1.066 22 M CA 1.440 56.694 55.300 -0.077 0.000 1.123 22 M CB -0.232 32.289 32.600 -0.132 0.000 1.388 22 M HN -0.094 nan 8.290 nan 0.000 0.425 23 F N 1.595 121.531 119.950 -0.023 0.000 2.126 23 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 23 F C 2.699 178.522 175.800 0.039 0.000 1.096 23 F CA 1.002 59.004 58.000 0.004 0.000 1.255 23 F CB -1.696 37.319 39.000 0.025 0.000 0.997 23 F HN 0.358 nan 8.300 nan 0.000 0.479 24 A N -0.997 121.968 122.820 0.243 0.000 2.015 24 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 24 A C 2.366 180.012 177.584 0.104 0.000 1.163 24 A CA 1.864 53.997 52.037 0.161 0.000 0.646 24 A CB -0.735 18.346 19.000 0.134 0.000 0.806 24 A HN 0.345 nan 8.150 nan 0.000 0.448 25 S N -0.946 114.804 115.700 0.083 0.000 2.355 25 S HA -0.006 4.464 4.470 -0.000 0.000 0.216 25 S C 1.860 176.491 174.600 0.051 0.000 1.037 25 S CA 1.020 59.252 58.200 0.053 0.000 0.955 25 S CB -0.373 62.847 63.200 0.032 0.000 0.877 25 S HN 0.264 nan 8.310 nan 0.000 0.488 26 V N 2.062 122.010 119.914 0.056 0.000 2.379 26 V HA -0.050 4.070 4.120 -0.000 0.000 0.245 26 V C 2.588 178.709 176.094 0.045 0.000 1.044 26 V CA 1.846 64.173 62.300 0.044 0.000 1.036 26 V CB -1.403 30.442 31.823 0.038 0.000 0.664 26 V HN 0.580 nan 8.190 nan 0.000 0.453 27 G N 0.774 109.620 108.800 0.077 0.000 2.459 27 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 27 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 27 G C -0.153 174.742 174.900 -0.008 0.000 1.183 27 G CA 1.184 46.308 45.100 0.040 0.000 0.776 27 G HN 0.510 nan 8.290 nan 0.000 0.552 28 P HA -0.026 nan 4.420 nan 0.000 0.216 28 P C 1.707 178.990 177.300 -0.028 0.000 1.150 28 P CA 1.326 64.427 63.100 0.003 0.000 0.837 28 P CB -0.016 31.708 31.700 0.040 0.000 0.786 29 K N -0.729 119.666 120.400 -0.009 0.000 2.057 29 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 29 K C 1.108 177.683 176.600 -0.041 0.000 1.049 29 K CA 0.695 56.977 56.287 -0.009 0.000 0.931 29 K CB -0.853 31.661 32.500 0.023 0.000 0.714 29 K HN 0.012 nan 8.250 nan 0.000 0.440 33 V N 0.767 120.578 119.914 -0.172 0.000 2.358 33 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 33 V C 2.176 178.148 176.094 -0.204 0.000 1.047 33 V CA 2.688 64.882 62.300 -0.176 0.000 1.035 33 V CB -0.748 31.002 31.823 -0.122 0.000 0.658 33 V HN 0.497 nan 8.190 nan 0.000 0.452 34 T N 0.616 114.989 114.554 -0.302 0.000 2.759 34 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 34 T C 1.827 176.150 174.700 -0.630 0.000 1.042 34 T CA 1.536 63.380 62.100 -0.427 0.000 1.140 34 T CB -0.371 68.147 68.868 -0.582 0.000 0.864 34 T HN 0.556 nan 8.240 nan 0.000 0.455 35 A N 1.151 123.584 122.820 -0.645 0.000 2.239 35 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 35 A C 2.180 179.738 177.584 -0.043 0.000 1.171 35 A CA 0.446 52.293 52.037 -0.316 0.000 0.768 35 A CB -0.416 18.559 19.000 -0.043 0.000 0.790 35 A HN 0.397 nan 8.150 nan 0.000 0.478 36 R N -0.775 119.685 120.500 -0.066 0.000 2.189 36 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 36 R C 0.497 176.837 176.300 0.066 0.000 1.092 36 R CA 0.619 56.712 56.100 -0.012 0.000 0.989 36 R CB -0.147 30.122 30.300 -0.052 0.000 0.876 36 R HN 0.603 nan 8.270 nan 0.000 0.457 37 H N 1.671 120.787 119.070 0.077 0.000 2.562 37 H HA 0.107 4.663 4.556 -0.000 0.000 0.314 37 H C -1.667 173.795 175.328 0.223 0.000 1.079 37 H CA -2.268 53.881 56.048 0.168 0.000 1.349 37 H CB 1.842 31.772 29.762 0.281 0.000 1.432 37 H HN -0.105 nan 8.280 nan 0.000 0.479 38 P HA -0.035 nan 4.420 nan 0.000 0.226 38 P C 1.177 178.676 177.300 0.332 0.000 1.153 38 P CA 0.825 64.025 63.100 0.167 0.000 0.777 38 P CB 0.097 31.808 31.700 0.019 0.000 0.794 39 G N -0.727 108.475 108.800 0.671 0.000 2.712 39 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.212 39 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.212 39 G C 0.146 175.327 174.900 0.469 0.000 1.142 39 G CA -0.336 45.092 45.100 0.548 0.000 0.789 39 G HN 0.218 nan 8.290 nan 0.000 0.535 40 F N 2.512 122.616 119.950 0.257 0.000 2.541 40 F HA 0.304 4.830 4.527 -0.000 0.000 0.378 40 F C 1.200 176.939 175.800 -0.102 0.000 1.068 40 F CA -0.719 57.142 58.000 -0.231 0.000 1.199 40 F CB 1.406 40.309 39.000 -0.162 0.000 1.091 40 F HN -0.065 nan 8.300 nan 0.000 0.555 41 V N 3.716 123.240 119.914 -0.651 0.000 3.578 41 V HA 0.740 4.860 4.120 -0.000 0.000 0.290 41 V C 0.631 176.470 176.094 -0.425 0.000 1.376 41 V CA 0.602 62.630 62.300 -0.454 0.000 1.083 41 V CB -0.516 30.973 31.823 -0.557 0.000 0.911 41 V HN 1.255 nan 8.190 nan 0.000 0.433 42 G N 0.696 108.825 108.800 -1.118 0.000 2.357 42 G HA2 0.376 4.336 3.960 -0.000 0.000 0.289 42 G HA3 0.376 4.336 3.960 -0.000 0.000 0.289 42 G C -1.209 173.558 174.900 -0.223 0.000 1.302 42 G CA -0.269 44.381 45.100 -0.749 0.000 0.936 42 G HN 1.472 nan 8.290 nan 0.000 0.513 43 F N -1.968 117.918 119.950 -0.106 0.000 2.693 43 F HA 0.887 5.414 4.527 -0.000 0.000 0.309 43 F C -1.009 174.849 175.800 0.096 0.000 1.129 43 F CA -1.002 57.057 58.000 0.098 0.000 0.948 43 F CB 2.147 41.276 39.000 0.215 0.000 1.315 43 F HN 0.723 nan 8.300 nan 0.000 0.447 44 Q N 2.491 122.377 119.800 0.143 0.000 2.309 44 Q HA 0.413 4.753 4.340 -0.000 0.000 0.254 44 Q C -2.093 173.809 176.000 -0.163 0.000 0.938 44 Q CA -0.684 55.053 55.803 -0.111 0.000 0.789 44 Q CB 1.417 30.094 28.738 -0.101 0.000 1.313 44 Q HN 0.745 nan 8.270 nan 0.000 0.438 45 N N 2.256 120.884 118.700 -0.120 0.000 2.399 45 N HA 0.443 5.183 4.740 -0.000 0.000 0.295 45 N C -1.509 173.831 175.510 -0.284 0.000 1.048 45 N CA -0.321 52.697 53.050 -0.053 0.000 0.886 45 N CB 1.168 39.727 38.487 0.120 0.000 1.185 45 N HN 0.505 nan 8.380 nan 0.000 0.487 46 H N 0.186 119.245 119.070 -0.019 0.000 2.690 46 H HA 0.591 5.147 4.556 0.000 0.000 0.368 46 H C -0.528 174.777 175.328 -0.037 0.000 1.150 46 H CA -0.585 55.441 56.048 -0.036 0.000 1.174 46 H CB 1.486 31.206 29.762 -0.071 0.000 1.684 46 H HN 0.317 nan 8.280 nan 0.000 0.538 47 I N 1.278 121.920 120.570 0.120 0.000 2.441 47 I HA 0.131 4.301 4.170 -0.000 0.000 0.295 47 I C 0.024 176.203 176.117 0.104 0.000 0.994 47 I CA -0.599 60.765 61.300 0.107 0.000 1.144 47 I CB 1.788 39.893 38.000 0.175 0.000 1.314 47 I HN 0.541 nan 8.210 nan 0.000 0.445 48 Q N 5.646 125.491 119.800 0.075 0.000 2.286 48 Q HA 0.220 4.560 4.340 -0.000 0.000 0.267 48 Q C 0.770 176.814 176.000 0.074 0.000 1.028 48 Q CA 0.063 55.892 55.803 0.044 0.000 0.901 48 Q CB 0.726 29.475 28.738 0.018 0.000 1.183 48 Q HN 0.796 nan 8.270 nan 0.000 0.392 49 I N 0.920 121.524 120.570 0.056 0.000 3.228 49 I HA 0.462 4.632 4.170 -0.000 0.000 0.279 49 I C 0.708 176.847 176.117 0.036 0.000 1.221 49 I CA 0.382 61.717 61.300 0.058 0.000 1.458 49 I CB 0.507 38.538 38.000 0.051 0.000 1.105 49 I HN 0.594 nan 8.210 nan 0.000 0.445 50 G N 1.199 110.007 108.800 0.013 0.000 2.341 50 G HA2 0.459 4.419 3.960 -0.000 0.000 0.299 50 G HA3 0.459 4.419 3.960 -0.000 0.000 0.299 50 G C -1.859 173.017 174.900 -0.042 0.000 1.274 50 G CA -0.530 44.568 45.100 -0.004 0.000 0.853 50 G HN -0.016 nan 8.290 nan 0.000 0.493 51 I N 0.407 120.937 120.570 -0.067 0.000 2.619 51 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 51 I C -0.699 175.332 176.117 -0.143 0.000 1.100 51 I CA -0.757 60.452 61.300 -0.152 0.000 1.043 51 I CB 1.634 39.538 38.000 -0.160 0.000 1.239 51 I HN 0.507 nan 8.210 nan 0.000 0.420 52 L N 9.347 130.447 121.223 -0.204 0.000 2.418 52 L HA 0.294 4.634 4.340 -0.000 0.000 0.274 52 L C -1.375 175.470 176.870 -0.041 0.000 1.135 52 L CA -0.661 54.045 54.840 -0.223 0.000 0.870 52 L CB 0.390 42.194 42.059 -0.425 0.000 1.154 52 L HN 0.341 nan 8.230 nan 0.000 0.462 53 P HA -0.069 nan 4.420 nan 0.000 0.233 53 P C 0.183 177.675 177.300 0.319 0.000 1.167 53 P CA 0.186 63.410 63.100 0.206 0.000 0.770 53 P CB -0.102 31.650 31.700 0.087 0.000 0.837 54 F N -0.115 119.853 119.950 0.031 0.000 2.891 54 F HA -0.190 4.337 4.527 -0.000 0.000 0.272 54 F C 1.624 177.401 175.800 -0.038 0.000 1.004 54 F CA 0.918 58.914 58.000 -0.008 0.000 0.938 54 F CB -2.078 36.935 39.000 0.021 0.000 0.939 54 F HN 0.352 nan 8.300 nan 0.000 0.833 55 G N 1.034 109.869 108.800 0.058 0.000 2.720 55 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.293 55 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.293 55 G C 0.624 175.544 174.900 0.034 0.000 1.256 55 G CA 0.546 45.663 45.100 0.027 0.000 0.974 55 G HN 1.269 nan 8.290 nan 0.000 0.551 56 N N 1.078 119.795 118.700 0.027 0.000 2.299 56 N HA 0.250 4.990 4.740 -0.000 0.000 0.246 56 N C 1.348 176.847 175.510 -0.019 0.000 1.254 56 N CA 0.708 53.770 53.050 0.019 0.000 0.879 56 N CB 0.643 39.137 38.487 0.010 0.000 1.214 56 N HN 0.600 nan 8.380 nan 0.000 0.510 57 R N 0.733 121.200 120.500 -0.055 0.000 2.081 57 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 57 R C -0.333 175.701 176.300 -0.444 0.000 1.131 57 R CA 1.527 57.472 56.100 -0.258 0.000 0.960 57 R CB -0.546 29.546 30.300 -0.346 0.000 0.856 57 R HN 0.291 nan 8.270 nan 0.000 0.436 58 Y N -0.505 119.862 120.300 0.113 0.000 2.806 58 Y HA 0.396 4.946 4.550 -0.000 0.000 0.364 58 Y C 1.252 177.199 175.900 0.079 0.000 1.101 58 Y CA -0.491 57.677 58.100 0.114 0.000 1.256 58 Y CB 0.843 39.406 38.460 0.173 0.000 1.363 58 Y HN 0.154 nan 8.280 nan 0.000 0.592 59 G N 0.080 108.954 108.800 0.123 0.000 2.559 59 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 59 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 59 G C 1.628 176.579 174.900 0.086 0.000 1.126 59 G CA 0.780 45.929 45.100 0.083 0.000 0.778 59 G HN 0.737 nan 8.290 nan 0.000 0.543 60 G N -0.059 108.808 108.800 0.112 0.000 2.777 60 G HA2 0.416 4.376 3.960 -0.000 0.000 0.211 60 G HA3 0.416 4.376 3.960 -0.000 0.000 0.211 60 G C 0.759 175.716 174.900 0.095 0.000 1.149 60 G CA 0.738 45.894 45.100 0.093 0.000 0.785 60 G HN 0.650 nan 8.290 nan 0.000 0.536 61 A N 0.238 123.133 122.820 0.125 0.000 2.286 61 A HA 0.755 5.075 4.320 -0.000 0.000 0.286 61 A C 0.168 177.785 177.584 0.055 0.000 1.097 61 A CA -0.466 51.626 52.037 0.092 0.000 0.821 61 A CB 0.761 19.828 19.000 0.111 0.000 1.076 61 A HN 0.413 nan 8.150 nan 0.000 0.490 62 K N 0.397 120.812 120.400 0.025 0.000 2.522 62 K HA 0.513 4.833 4.320 -0.000 0.000 0.275 62 K C 0.146 176.733 176.600 -0.022 0.000 1.006 62 K CA -0.873 55.413 56.287 -0.001 0.000 0.890 62 K CB 1.286 33.788 32.500 0.002 0.000 1.475 62 K HN 0.474 nan 8.250 nan 0.000 0.441 63 M N 0.271 119.844 119.600 -0.045 0.000 2.296 63 M HA -0.047 4.433 4.480 -0.000 0.000 0.265 63 M C -0.031 176.253 176.300 -0.027 0.000 1.064 63 M CA 1.455 56.721 55.300 -0.057 0.000 1.109 63 M CB -0.027 32.522 32.600 -0.084 0.000 1.396 63 M HN 0.585 nan 8.290 nan 0.000 0.430 64 D N -0.184 120.208 120.400 -0.012 0.000 2.440 64 D HA 0.295 4.935 4.640 -0.000 0.000 0.252 64 D C -0.201 176.107 176.300 0.014 0.000 1.180 64 D CA -0.046 53.957 54.000 0.005 0.000 0.894 64 D CB 1.019 41.822 40.800 0.005 0.000 1.111 64 D HN 0.143 nan 8.370 nan 0.000 0.544 65 M N 1.616 121.231 119.600 0.024 0.000 2.419 65 M HA 0.015 4.495 4.480 -0.000 0.000 0.252 65 M C 1.830 178.156 176.300 0.044 0.000 1.143 65 M CA 0.006 55.326 55.300 0.033 0.000 0.985 65 M CB 0.575 33.197 32.600 0.037 0.000 1.489 65 M HN 0.282 nan 8.290 nan 0.000 0.484 66 T N -1.675 112.906 114.554 0.045 0.000 2.867 66 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 66 T C 1.685 176.412 174.700 0.046 0.000 1.057 66 T CA 1.049 63.185 62.100 0.059 0.000 1.136 66 T CB -0.156 68.743 68.868 0.051 0.000 0.874 66 T HN 0.357 nan 8.240 nan 0.000 0.466 67 K N 0.852 121.269 120.400 0.029 0.000 2.217 67 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 67 K C 2.178 178.796 176.600 0.030 0.000 1.051 67 K CA 1.368 57.668 56.287 0.022 0.000 0.952 67 K CB 0.024 32.532 32.500 0.013 0.000 0.736 67 K HN 0.433 nan 8.250 nan 0.000 0.453 68 E N 0.039 120.260 120.200 0.035 0.000 2.364 68 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 68 E C 0.293 176.919 176.600 0.044 0.000 0.990 68 E CA -0.029 56.392 56.400 0.035 0.000 0.886 68 E CB 0.661 30.380 29.700 0.032 0.000 0.866 68 E HN -0.020 nan 8.360 nan 0.000 0.493 69 S N 0.146 115.879 115.700 0.056 0.000 2.565 69 S HA 0.132 4.602 4.470 -0.000 0.000 0.276 69 S C 1.141 175.784 174.600 0.071 0.000 1.326 69 S CA -0.033 58.205 58.200 0.063 0.000 1.045 69 S CB 0.890 64.134 63.200 0.073 0.000 0.918 69 S HN 0.198 nan 8.310 nan 0.000 0.505 70 S N 2.367 118.104 115.700 0.062 0.000 2.524 70 S HA 0.166 4.636 4.470 -0.000 0.000 0.216 70 S C 0.714 175.356 174.600 0.070 0.000 0.987 70 S CA 0.266 58.502 58.200 0.060 0.000 0.909 70 S CB -0.486 62.741 63.200 0.045 0.000 0.781 70 S HN 0.938 nan 8.310 nan 0.000 0.521 71 T N -1.457 113.145 114.554 0.079 0.000 2.901 71 T HA 0.731 5.081 4.350 -0.000 0.000 0.293 71 T C -1.063 173.708 174.700 0.119 0.000 1.084 71 T CA -0.791 61.362 62.100 0.088 0.000 1.008 71 T CB 1.785 70.701 68.868 0.080 0.000 1.170 71 T HN 0.228 nan 8.240 nan 0.000 0.509 72 V N 1.129 121.121 119.914 0.130 0.000 2.531 72 V HA 0.695 4.815 4.120 -0.000 0.000 0.301 72 V C -0.475 175.719 176.094 0.165 0.000 1.034 72 V CA -0.999 61.403 62.300 0.171 0.000 0.865 72 V CB 1.613 33.569 31.823 0.222 0.000 0.995 72 V HN 1.082 nan 8.190 nan 0.000 0.424 73 R N 4.941 125.529 120.500 0.148 0.000 2.312 73 R HA 0.771 5.111 4.340 -0.000 0.000 0.311 73 R C -0.958 175.409 176.300 0.112 0.000 1.004 73 R CA -0.344 55.843 56.100 0.145 0.000 0.902 73 R CB 1.761 32.129 30.300 0.112 0.000 1.073 73 R HN 0.768 nan 8.270 nan 0.000 0.457 74 V N 2.266 122.244 119.914 0.107 0.000 2.628 74 V HA 0.674 4.794 4.120 -0.000 0.000 0.306 74 V C -1.130 175.019 176.094 0.092 0.000 1.045 74 V CA -1.018 61.305 62.300 0.038 0.000 0.905 74 V CB 1.775 33.542 31.823 -0.094 0.000 0.997 74 V HN 0.630 nan 8.190 nan 0.000 0.436 75 L N 4.029 125.321 121.223 0.114 0.000 2.471 75 L HA 0.538 4.878 4.340 -0.000 0.000 0.263 75 L C -0.219 176.877 176.870 0.376 0.000 0.985 75 L CA -0.023 54.937 54.840 0.199 0.000 0.868 75 L CB 1.696 43.794 42.059 0.065 0.000 1.203 75 L HN 0.750 nan 8.230 nan 0.000 0.429 76 Q N 2.843 122.836 119.800 0.322 0.000 2.400 76 Q HA 0.449 4.789 4.340 -0.000 0.000 0.255 76 Q C -1.350 174.878 176.000 0.381 0.000 1.008 76 Q CA -0.724 55.265 55.803 0.310 0.000 0.841 76 Q CB 1.594 30.440 28.738 0.180 0.000 1.220 76 Q HN 0.333 nan 8.270 nan 0.000 0.474 77 Y N 1.544 121.902 120.300 0.097 0.000 2.327 77 Y HA 0.254 4.804 4.550 -0.000 0.000 0.336 77 Y C 0.743 176.521 175.900 -0.204 0.000 1.035 77 Y CA -0.951 57.056 58.100 -0.154 0.000 1.165 77 Y CB 1.140 39.389 38.460 -0.352 0.000 1.181 77 Y HN 0.407 nan 8.280 nan 0.000 0.494 78 T N 0.691 115.203 114.554 -0.070 0.000 2.856 78 T HA 0.770 5.120 4.350 -0.000 0.000 0.283 78 T C -0.939 173.491 174.700 -0.452 0.000 1.008 78 T CA -0.776 61.301 62.100 -0.038 0.000 0.997 78 T CB 1.041 70.178 68.868 0.449 0.000 0.992 78 T HN 0.187 nan 8.240 nan 0.000 0.454 79 F N 1.120 120.777 119.950 -0.487 0.000 2.469 79 F HA 0.719 5.246 4.527 -0.000 0.000 0.332 79 F C -0.792 174.554 175.800 -0.757 0.000 1.103 79 F CA -0.861 56.870 58.000 -0.448 0.000 0.979 79 F CB 1.763 40.524 39.000 -0.398 0.000 1.137 79 F HN 0.596 nan 8.300 nan 0.000 0.463 80 W N 2.661 124.114 121.300 0.255 0.000 2.957 80 W HA 0.467 5.127 4.660 -0.000 0.000 0.336 80 W C 0.621 177.272 176.519 0.220 0.000 1.087 80 W CA -0.872 56.601 57.345 0.213 0.000 1.235 80 W CB 1.654 31.259 29.460 0.242 0.000 1.399 80 W HN 0.430 nan 8.180 nan 0.000 0.480 81 K N 0.457 121.039 120.400 0.303 0.000 2.074 81 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 81 K C 0.167 177.041 176.600 0.457 0.000 1.048 81 K CA 1.464 57.939 56.287 0.312 0.000 0.926 81 K CB 0.087 32.728 32.500 0.234 0.000 0.713 81 K HN 0.319 nan 8.250 nan 0.000 0.444 82 D N -1.541 119.082 120.400 0.372 0.000 2.879 82 D HA 0.018 4.658 4.640 -0.000 0.000 0.236 82 D C 0.572 176.850 176.300 -0.037 0.000 1.171 82 D CA -0.894 53.186 54.000 0.134 0.000 0.868 82 D CB 0.765 41.543 40.800 -0.036 0.000 1.598 82 D HN 0.160 nan 8.370 nan 0.000 0.497 83 W N 3.498 124.550 121.300 -0.414 0.000 2.392 83 W HA -0.073 4.587 4.660 -0.000 0.000 0.279 83 W C 0.677 177.010 176.519 -0.309 0.000 1.225 83 W CA 0.348 57.469 57.345 -0.373 0.000 1.233 83 W CB -0.483 28.640 29.460 -0.562 0.000 1.122 83 W HN 0.338 nan 8.180 nan 0.000 0.561 84 K N 0.838 120.664 120.400 -0.957 0.000 2.209 84 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 84 K C 1.534 177.878 176.600 -0.426 0.000 1.048 84 K CA 1.870 57.688 56.287 -0.781 0.000 0.940 84 K CB -0.258 31.719 32.500 -0.872 0.000 0.729 84 K HN -0.050 nan 8.250 nan 0.000 0.451 85 D N -0.018 120.170 120.400 -0.353 0.000 2.149 85 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 85 D C 1.780 177.556 176.300 -0.873 0.000 0.990 85 D CA 1.100 54.827 54.000 -0.455 0.000 0.839 85 D CB -0.348 40.395 40.800 -0.095 0.000 0.948 85 D HN 0.355 nan 8.370 nan 0.000 0.460 86 H N 1.279 119.631 119.070 -1.196 0.000 2.319 86 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 86 H C 1.556 176.516 175.328 -0.613 0.000 1.092 86 H CA 1.357 56.475 56.048 -1.549 0.000 1.302 86 H CB 0.446 29.399 29.762 -1.350 0.000 1.373 86 H HN 0.037 nan 8.280 nan 0.000 0.497 87 E N 0.820 120.812 120.200 -0.347 0.000 2.072 87 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 87 E C 2.207 178.671 176.600 -0.227 0.000 0.985 87 E CA 0.934 57.201 56.400 -0.222 0.000 0.801 87 E CB -0.154 29.494 29.700 -0.086 0.000 0.750 87 E HN 0.718 nan 8.360 nan 0.000 0.452 88 E N 0.730 120.783 120.200 -0.244 0.000 2.072 88 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 88 E C 2.098 178.660 176.600 -0.064 0.000 0.985 88 E CA 0.735 57.065 56.400 -0.117 0.000 0.801 88 E CB -0.186 29.509 29.700 -0.009 0.000 0.750 88 E HN 0.110 nan 8.360 nan 0.000 0.452 89 M N 0.907 120.379 119.600 -0.213 0.000 2.080 89 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 89 M C 1.998 178.251 176.300 -0.079 0.000 1.068 89 M CA 1.867 57.117 55.300 -0.083 0.000 1.109 89 M CB -0.592 31.891 32.600 -0.195 0.000 1.342 89 M HN 0.229 nan 8.290 nan 0.000 0.405 90 H N -0.233 118.716 119.070 -0.201 0.000 2.353 90 H HA -0.107 4.449 4.556 0.000 0.000 0.300 90 H C 2.219 177.599 175.328 0.087 0.000 1.090 90 H CA 1.888 57.906 56.048 -0.051 0.000 1.327 90 H CB -0.073 29.585 29.762 -0.174 0.000 1.383 90 H HN 0.447 nan 8.280 nan 0.000 0.508 91 R N 0.510 121.061 120.500 0.084 0.000 2.073 91 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 91 R C 2.466 178.837 176.300 0.118 0.000 1.120 91 R CA 0.907 57.025 56.100 0.031 0.000 0.967 91 R CB -0.035 30.220 30.300 -0.074 0.000 0.862 91 R HN 0.415 nan 8.270 nan 0.000 0.436 92 Q N -0.051 119.808 119.800 0.097 0.000 2.291 92 Q HA -0.035 4.305 4.340 -0.000 0.000 0.205 92 Q C 0.426 176.508 176.000 0.135 0.000 0.970 92 Q CA 0.815 56.679 55.803 0.103 0.000 0.876 92 Q CB 0.249 29.042 28.738 0.091 0.000 0.935 92 Q HN 0.315 nan 8.270 nan 0.000 0.455 93 N N -1.022 117.783 118.700 0.174 0.000 2.365 93 N HA -0.004 4.736 4.740 -0.000 0.000 0.257 93 N C -0.054 175.632 175.510 0.292 0.000 1.287 93 N CA -0.133 53.023 53.050 0.177 0.000 0.882 93 N CB 0.196 38.726 38.487 0.071 0.000 1.250 93 N HN 0.375 nan 8.380 nan 0.000 0.507 94 W N 1.295 122.663 121.300 0.114 0.000 2.388 94 W HA -0.114 4.546 4.660 -0.000 0.000 0.294 94 W C 1.700 178.327 176.519 0.180 0.000 1.212 94 W CA 0.849 58.281 57.345 0.145 0.000 1.271 94 W CB 0.216 29.736 29.460 0.102 0.000 1.126 94 W HN 0.051 nan 8.180 nan 0.000 0.535 95 S N -0.338 115.429 115.700 0.111 0.000 2.383 95 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 95 S C 1.518 176.060 174.600 -0.096 0.000 1.026 95 S CA 1.261 59.419 58.200 -0.070 0.000 0.981 95 S CB -0.644 62.541 63.200 -0.025 0.000 0.818 95 S HN 0.324 nan 8.310 nan 0.000 0.472 96 Y N 1.516 121.785 120.300 -0.051 0.000 2.153 96 Y HA 0.102 4.652 4.550 -0.000 0.000 0.289 96 Y C 2.230 178.075 175.900 -0.091 0.000 1.127 96 Y CA 1.123 59.188 58.100 -0.060 0.000 1.131 96 Y CB -0.389 38.050 38.460 -0.035 0.000 0.995 96 Y HN 0.179 nan 8.280 nan 0.000 0.505 97 L N -1.492 119.792 121.223 0.101 0.000 2.017 97 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 97 L C 2.363 179.169 176.870 -0.107 0.000 1.073 97 L CA 1.676 56.534 54.840 0.029 0.000 0.745 97 L CB -0.722 41.409 42.059 0.118 0.000 0.894 97 L HN 0.256 nan 8.230 nan 0.000 0.432 98 F N 1.057 120.705 119.950 -0.503 0.000 2.095 98 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 98 F C 2.688 178.314 175.800 -0.291 0.000 1.104 98 F CA 1.588 59.185 58.000 -0.671 0.000 1.232 98 F CB -0.225 37.952 39.000 -1.372 0.000 0.987 98 F HN -0.110 nan 8.300 nan 0.000 0.475 99 R N 0.070 120.335 120.500 -0.392 0.000 2.090 99 R HA -0.073 4.267 4.340 -0.000 0.000 0.228 99 R C 2.290 178.452 176.300 -0.231 0.000 1.110 99 R CA 1.529 57.418 56.100 -0.351 0.000 0.973 99 R CB -0.520 29.652 30.300 -0.212 0.000 0.869 99 R HN 0.374 nan 8.270 nan 0.000 0.440 100 L N -0.195 120.931 121.223 -0.162 0.000 2.005 100 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 100 L C 2.600 179.406 176.870 -0.107 0.000 1.072 100 L CA 1.174 55.964 54.840 -0.085 0.000 0.744 100 L CB -0.515 41.527 42.059 -0.028 0.000 0.895 100 L HN 0.292 nan 8.230 nan 0.000 0.433 101 C N -1.108 118.109 119.300 -0.138 0.000 2.429 101 C HA -0.224 4.236 4.460 -0.000 0.000 0.277 101 C C 2.763 177.636 174.990 -0.194 0.000 1.262 101 C CA 0.477 59.427 59.018 -0.112 0.000 1.733 101 C CB -0.934 26.782 27.740 -0.041 0.000 2.010 101 C HN 0.573 nan 8.230 nan 0.000 0.483 102 Y N 3.158 123.153 120.300 -0.509 0.000 2.256 102 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 102 Y C 2.500 178.236 175.900 -0.273 0.000 1.155 102 Y CA 1.847 59.642 58.100 -0.508 0.000 1.203 102 Y CB -0.513 37.427 38.460 -0.866 0.000 0.980 102 Y HN 0.406 nan 8.280 nan 0.000 0.530 103 S N -1.652 113.915 115.700 -0.222 0.000 2.507 103 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 103 S C 1.715 176.148 174.600 -0.277 0.000 0.988 103 S CA 0.991 59.050 58.200 -0.235 0.000 0.944 103 S CB -1.450 61.725 63.200 -0.042 0.000 0.762 103 S HN 0.542 nan 8.310 nan 0.000 0.526 104 C N 1.625 120.782 119.300 -0.239 0.000 2.562 104 C HA 0.478 4.938 4.460 -0.000 0.000 0.266 104 C C 3.002 177.865 174.990 -0.211 0.000 1.382 104 C CA -0.130 58.788 59.018 -0.167 0.000 1.742 104 C CB -1.782 25.915 27.740 -0.071 0.000 1.812 104 C HN 0.761 nan 8.230 nan 0.000 0.559 105 A N 1.941 124.547 122.820 -0.356 0.000 1.940 105 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 105 A C 2.329 179.781 177.584 -0.220 0.000 1.176 105 A CA 2.290 54.137 52.037 -0.316 0.000 0.631 105 A CB -0.857 17.834 19.000 -0.516 0.000 0.814 105 A HN 0.703 nan 8.150 nan 0.000 0.446 106 S N -1.177 114.382 115.700 -0.236 0.000 2.440 106 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 106 S C 1.476 176.013 174.600 -0.105 0.000 1.010 106 S CA 1.484 59.595 58.200 -0.148 0.000 0.972 106 S CB -0.214 62.904 63.200 -0.136 0.000 0.774 106 S HN 0.591 nan 8.310 nan 0.000 0.501 107 Q N -0.207 119.526 119.800 -0.112 0.000 2.217 107 Q HA 0.387 4.727 4.340 -0.000 0.000 0.217 107 Q C -0.047 175.923 176.000 -0.051 0.000 0.844 107 Q CA 0.084 55.832 55.803 -0.092 0.000 0.957 107 Q CB 0.206 28.860 28.738 -0.139 0.000 1.127 107 Q HN 0.537 nan 8.270 nan 0.000 0.503 108 M N 0.496 120.071 119.600 -0.042 0.000 2.235 108 M HA 0.251 4.731 4.480 -0.000 0.000 0.351 108 M C 1.171 177.492 176.300 0.036 0.000 1.178 108 M CA 0.198 55.499 55.300 0.002 0.000 1.143 108 M CB 0.964 33.551 32.600 -0.022 0.000 1.530 108 M HN 0.014 nan 8.290 nan 0.000 0.461 109 I N 0.491 121.116 120.570 0.092 0.000 3.883 109 I HA 0.151 4.321 4.170 -0.000 0.000 0.305 109 I C -0.212 176.038 176.117 0.222 0.000 1.247 109 I CA 0.207 61.584 61.300 0.129 0.000 1.350 109 I CB 0.578 38.653 38.000 0.126 0.000 1.194 109 I HN 0.696 nan 8.210 nan 0.000 0.441 110 W N 0.927 122.244 121.300 0.029 0.000 3.296 110 W HA 0.565 5.225 4.660 -0.000 0.000 0.314 110 W C -0.243 176.315 176.519 0.064 0.000 1.238 110 W CA 0.080 57.444 57.345 0.033 0.000 1.193 110 W CB 1.130 30.597 29.460 0.012 0.000 1.383 110 W HN 0.185 nan 8.180 nan 0.000 0.545 111 G N 3.703 111.849 108.800 -1.090 0.000 2.631 111 G HA2 0.014 3.974 3.960 -0.000 0.000 0.504 111 G HA3 0.014 3.974 3.960 -0.000 0.000 0.504 111 G C -2.872 171.821 174.900 -0.345 0.000 1.306 111 G CA -0.653 43.885 45.100 -0.937 0.000 0.897 111 G HN 0.563 nan 8.290 nan 0.000 0.520 112 P HA 0.438 nan 4.420 nan 0.000 0.279 112 P C -0.914 176.321 177.300 -0.109 0.000 1.252 112 P CA -0.341 62.654 63.100 -0.174 0.000 0.811 112 P CB 1.085 32.771 31.700 -0.023 0.000 1.035 113 W N 2.417 123.515 121.300 -0.337 0.000 2.830 113 W HA 0.318 4.978 4.660 -0.000 0.000 0.335 113 W C -1.429 175.066 176.519 -0.040 0.000 1.043 113 W CA -0.620 56.611 57.345 -0.189 0.000 1.239 113 W CB 2.037 31.389 29.460 -0.179 0.000 1.378 113 W HN 0.457 nan 8.180 nan 0.000 0.456 114 E N 8.069 127.969 120.200 -0.500 0.000 3.037 114 E HA 0.268 4.618 4.350 -0.000 0.000 0.220 114 E C -2.276 173.996 176.600 -0.546 0.000 1.142 114 E CA -2.162 54.026 56.400 -0.354 0.000 0.888 114 E CB 1.276 30.872 29.700 -0.173 0.000 1.329 114 E HN -0.018 nan 8.360 nan 0.000 0.409 115 P HA 0.115 nan 4.420 nan 0.000 0.272 115 P C -0.394 176.594 177.300 -0.520 0.000 1.223 115 P CA -0.137 62.615 63.100 -0.581 0.000 0.784 115 P CB 1.016 32.456 31.700 -0.434 0.000 0.923 116 I N 2.006 122.166 120.570 -0.684 0.000 2.530 116 I HA 0.382 4.552 4.170 -0.000 0.000 0.297 116 I C -0.095 175.613 176.117 -0.681 0.000 1.011 116 I CA -0.837 60.147 61.300 -0.526 0.000 1.107 116 I CB 0.977 38.694 38.000 -0.472 0.000 1.285 116 I HN 0.357 nan 8.210 nan 0.000 0.436 117 Y N 2.487 122.731 120.300 -0.094 0.000 2.536 117 Y HA 0.398 4.948 4.550 -0.000 0.000 0.347 117 Y C 0.343 176.317 175.900 0.123 0.000 1.000 117 Y CA -1.000 57.082 58.100 -0.030 0.000 1.051 117 Y CB 1.702 40.125 38.460 -0.061 0.000 1.259 117 Y HN 0.533 nan 8.280 nan 0.000 0.468 118 E N 2.049 122.400 120.200 0.252 0.000 2.242 118 E HA 0.556 4.906 4.350 -0.000 0.000 0.275 118 E C -1.198 175.472 176.600 0.117 0.000 1.002 118 E CA -0.662 55.817 56.400 0.131 0.000 0.841 118 E CB 1.747 31.520 29.700 0.123 0.000 1.109 118 E HN 0.539 nan 8.360 nan 0.000 0.394 119 I N 3.987 124.580 120.570 0.039 0.000 2.312 119 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 119 I C 1.061 177.236 176.117 0.097 0.000 1.031 119 I CA -0.391 60.965 61.300 0.094 0.000 1.293 119 I CB 0.656 38.711 38.000 0.091 0.000 1.403 119 I HN 0.681 nan 8.210 nan 0.000 0.484 120 I N 4.534 125.203 120.570 0.165 0.000 3.783 120 I HA 0.214 4.384 4.170 -0.000 0.000 0.310 120 I C -0.181 176.069 176.117 0.222 0.000 1.274 120 I CA 0.241 61.648 61.300 0.179 0.000 1.294 120 I CB 0.371 38.503 38.000 0.221 0.000 1.051 120 I HN 0.486 nan 8.210 nan 0.000 0.435 121 Y N 1.536 121.882 120.300 0.077 0.000 2.436 121 Y HA 0.710 5.260 4.550 0.000 0.000 0.327 121 Y C -1.731 174.211 175.900 0.070 0.000 1.138 121 Y CA -0.911 57.224 58.100 0.058 0.000 1.042 121 Y CB 1.503 39.988 38.460 0.042 0.000 1.302 121 Y HN 0.099 nan 8.280 nan 0.000 0.439 122 A N 4.784 127.258 122.820 -0.576 0.000 2.427 122 A HA 0.580 4.900 4.320 -0.000 0.000 0.298 122 A C -1.815 175.424 177.584 -0.574 0.000 1.036 122 A CA -0.720 51.071 52.037 -0.410 0.000 0.701 122 A CB 1.181 20.107 19.000 -0.123 0.000 1.250 122 A HN 0.694 nan 8.150 nan 0.000 0.412 123 N N 2.504 120.977 118.700 -0.377 0.000 2.790 123 N HA 0.426 5.166 4.740 -0.000 0.000 0.256 123 N C -1.328 174.129 175.510 -0.088 0.000 1.409 123 N CA -0.145 52.790 53.050 -0.192 0.000 0.799 123 N CB 0.338 38.805 38.487 -0.032 0.000 1.170 123 N HN 0.514 nan 8.380 nan 0.000 0.507 124 M N 2.464 121.980 119.600 -0.141 0.000 2.259 124 M HA 0.484 4.964 4.480 -0.000 0.000 0.304 124 M C -2.553 173.603 176.300 -0.240 0.000 1.019 124 M CA -1.730 53.463 55.300 -0.178 0.000 0.922 124 M CB 1.908 34.402 32.600 -0.176 0.000 1.600 124 M HN 0.219 nan 8.290 nan 0.000 0.433 125 P HA 0.424 nan 4.420 nan 0.000 0.278 125 P C -0.287 176.827 177.300 -0.310 0.000 1.258 125 P CA -0.656 62.307 63.100 -0.228 0.000 0.811 125 P CB 0.682 32.278 31.700 -0.172 0.000 1.063 126 I N -1.306 119.100 120.570 -0.273 0.000 2.948 126 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 126 I C 0.307 176.271 176.117 -0.255 0.000 1.226 126 I CA -0.061 61.065 61.300 -0.289 0.000 1.413 126 I CB -0.260 37.617 38.000 -0.204 0.000 1.352 126 I HN 0.141 nan 8.210 nan 0.000 0.597 127 N N 3.326 121.859 118.700 -0.279 0.000 2.530 127 N HA 0.335 5.075 4.740 -0.000 0.000 0.277 127 N C -0.377 175.035 175.510 -0.164 0.000 1.168 127 N CA -0.047 52.861 53.050 -0.236 0.000 0.979 127 N CB 1.522 39.826 38.487 -0.305 0.000 1.141 127 N HN 0.861 nan 8.380 nan 0.000 0.459 128 T N -2.011 112.471 114.554 -0.120 0.000 2.933 128 T HA 0.338 4.688 4.350 -0.000 0.000 0.305 128 T C -0.372 174.308 174.700 -0.033 0.000 1.092 128 T CA -1.016 61.050 62.100 -0.056 0.000 1.008 128 T CB 2.195 71.057 68.868 -0.009 0.000 1.102 128 T HN 0.169 nan 8.240 nan 0.000 0.469 129 E N 2.004 122.204 120.200 0.001 0.000 2.371 129 E HA 0.190 4.540 4.350 -0.000 0.000 0.257 129 E C 1.110 177.764 176.600 0.091 0.000 1.134 129 E CA -0.701 55.720 56.400 0.035 0.000 0.919 129 E CB 0.715 30.448 29.700 0.055 0.000 1.025 129 E HN 0.615 nan 8.360 nan 0.000 0.438 130 M N 0.804 120.472 119.600 0.114 0.000 2.346 130 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 130 M C 1.860 178.304 176.300 0.239 0.000 1.064 130 M CA 1.505 56.935 55.300 0.217 0.000 1.083 130 M CB -1.198 31.501 32.600 0.165 0.000 1.399 130 M HN 0.507 nan 8.290 nan 0.000 0.435 131 T N -3.063 111.548 114.554 0.095 0.000 3.055 131 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 131 T C 1.082 175.733 174.700 -0.081 0.000 1.111 131 T CA 0.918 63.016 62.100 -0.003 0.000 1.118 131 T CB -0.140 68.730 68.868 0.004 0.000 0.909 131 T HN 0.211 nan 8.240 nan 0.000 0.501 132 D N 0.930 121.323 120.400 -0.011 0.000 2.346 132 D HA 0.147 4.787 4.640 -0.000 0.000 0.206 132 D C 1.539 177.813 176.300 -0.043 0.000 1.001 132 D CA 0.144 54.128 54.000 -0.027 0.000 0.871 132 D CB -0.331 40.480 40.800 0.018 0.000 0.943 132 D HN 0.628 nan 8.370 nan 0.000 0.518 133 F N 1.552 121.502 119.950 -0.001 0.000 2.234 133 F HA -0.111 4.416 4.527 0.000 0.000 0.299 133 F C 2.169 177.977 175.800 0.014 0.000 1.087 133 F CA 1.392 59.394 58.000 0.003 0.000 1.340 133 F CB -1.485 37.517 39.000 0.003 0.000 1.031 133 F HN -0.147 nan 8.300 nan 0.000 0.500 134 T N -0.797 113.374 114.554 -0.638 0.000 2.746 134 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 134 T C 2.166 176.790 174.700 -0.126 0.000 1.039 134 T CA 1.207 63.070 62.100 -0.395 0.000 1.142 134 T CB -1.178 67.394 68.868 -0.493 0.000 0.866 134 T HN 0.410 nan 8.240 nan 0.000 0.444 135 A N 1.061 123.809 122.820 -0.120 0.000 1.930 135 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 135 A C 2.627 180.214 177.584 0.004 0.000 1.175 135 A CA 1.248 53.257 52.037 -0.047 0.000 0.627 135 A CB -0.996 17.974 19.000 -0.049 0.000 0.815 135 A HN 0.396 nan 8.150 nan 0.000 0.443 136 V N -0.418 119.509 119.914 0.022 0.000 2.343 136 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 136 V C 2.557 178.703 176.094 0.087 0.000 1.051 136 V CA 1.997 64.326 62.300 0.048 0.000 1.036 136 V CB -0.773 31.084 31.823 0.057 0.000 0.654 136 V HN 0.365 nan 8.190 nan 0.000 0.451 137 V N 0.868 120.866 119.914 0.140 0.000 2.295 137 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 137 V C 2.648 178.908 176.094 0.278 0.000 1.049 137 V CA 2.194 64.635 62.300 0.235 0.000 1.024 137 V CB -1.394 30.597 31.823 0.280 0.000 0.648 137 V HN 0.611 nan 8.190 nan 0.000 0.447 138 G N -0.651 108.240 108.800 0.153 0.000 2.491 138 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 138 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 138 G C 1.686 176.660 174.900 0.124 0.000 1.180 138 G CA 1.107 46.276 45.100 0.116 0.000 0.774 138 G HN 0.405 nan 8.290 nan 0.000 0.562 139 K N 0.264 120.711 120.400 0.078 0.000 2.032 139 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 139 K C 2.572 179.201 176.600 0.050 0.000 1.048 139 K CA 1.183 57.500 56.287 0.049 0.000 0.927 139 K CB -0.106 32.407 32.500 0.022 0.000 0.712 139 K HN 0.095 nan 8.250 nan 0.000 0.441 140 K N -0.057 120.370 120.400 0.046 0.000 2.057 140 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 140 K C 2.145 178.709 176.600 -0.060 0.000 1.050 140 K CA 1.189 57.455 56.287 -0.035 0.000 0.935 140 K CB -0.423 32.017 32.500 -0.100 0.000 0.715 140 K HN 0.145 nan 8.250 nan 0.000 0.439 141 F N 1.377 121.326 119.950 -0.001 0.000 2.186 141 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 141 F C 2.452 178.249 175.800 -0.004 0.000 1.090 141 F CA 1.101 59.101 58.000 -0.001 0.000 1.307 141 F CB -0.510 38.492 39.000 0.003 0.000 1.019 141 F HN 0.007 nan 8.300 nan 0.000 0.489 142 A N -0.238 122.686 122.820 0.172 0.000 1.978 142 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 142 A C 1.923 179.536 177.584 0.048 0.000 1.170 142 A CA 1.788 53.878 52.037 0.089 0.000 0.636 142 A CB -0.667 18.369 19.000 0.061 0.000 0.810 142 A HN 0.451 nan 8.150 nan 0.000 0.448 143 E N -1.548 118.667 120.200 0.025 0.000 2.489 143 E HA 0.263 4.613 4.350 -0.000 0.000 0.193 143 E C 1.032 177.620 176.600 -0.020 0.000 1.057 143 E CA 0.223 56.620 56.400 -0.004 0.000 0.866 143 E CB -0.100 29.587 29.700 -0.022 0.000 0.916 143 E HN 0.721 nan 8.360 nan 0.000 0.500 144 G N 2.240 111.029 108.800 -0.018 0.000 2.179 144 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 144 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 144 G C 0.281 175.125 174.900 -0.093 0.000 1.010 144 G CA 0.482 45.559 45.100 -0.037 0.000 0.736 144 G HN 0.220 nan 8.290 nan 0.000 0.513 145 K N 0.125 120.440 120.400 -0.141 0.000 3.205 145 K HA 0.258 4.578 4.320 -0.000 0.000 0.202 145 K C -1.380 175.059 176.600 -0.267 0.000 1.160 145 K CA -1.171 55.019 56.287 -0.162 0.000 0.995 145 K CB 1.509 33.943 32.500 -0.110 0.000 1.041 145 K HN 0.161 nan 8.250 nan 0.000 0.507 146 P HA -0.177 nan 4.420 nan 0.000 0.222 146 P C 1.119 178.229 177.300 -0.317 0.000 1.147 146 P CA 0.630 63.344 63.100 -0.644 0.000 0.790 146 P CB 0.336 31.426 31.700 -1.016 0.000 0.780 147 L N 0.667 121.762 121.223 -0.214 0.000 2.261 147 L HA -0.116 4.224 4.340 -0.000 0.000 0.216 147 L C 1.015 177.820 176.870 -0.108 0.000 1.114 147 L CA 1.908 56.670 54.840 -0.130 0.000 0.777 147 L CB -1.307 40.693 42.059 -0.097 0.000 0.910 147 L HN -0.155 nan 8.230 nan 0.000 0.440 148 D N -1.032 119.296 120.400 -0.120 0.000 2.328 148 D HA 0.150 4.790 4.640 -0.000 0.000 0.221 148 D C 0.586 176.836 176.300 -0.084 0.000 1.072 148 D CA 0.184 54.128 54.000 -0.094 0.000 0.850 148 D CB -0.063 40.682 40.800 -0.091 0.000 0.922 148 D HN 0.246 nan 8.370 nan 0.000 0.516 149 I N 3.511 124.028 120.570 -0.089 0.000 2.505 149 I HA 0.081 4.251 4.170 -0.000 0.000 0.287 149 I C -1.650 174.445 176.117 -0.038 0.000 1.104 149 I CA -1.279 59.991 61.300 -0.050 0.000 1.387 149 I CB 0.509 38.491 38.000 -0.029 0.000 1.404 149 I HN -0.158 nan 8.210 nan 0.000 0.528 150 P HA 0.206 nan 4.420 nan 0.000 0.278 150 P C -0.352 176.928 177.300 -0.032 0.000 1.258 150 P CA -0.422 62.653 63.100 -0.043 0.000 0.811 150 P CB 0.994 32.656 31.700 -0.063 0.000 1.063 151 V N -1.138 118.755 119.914 -0.035 0.000 3.432 151 V HA 0.122 4.242 4.120 -0.000 0.000 0.304 151 V C 0.529 176.593 176.094 -0.051 0.000 1.107 151 V CA -0.205 62.072 62.300 -0.038 0.000 1.153 151 V CB -0.588 31.218 31.823 -0.028 0.000 1.072 151 V HN 0.284 nan 8.190 nan 0.000 0.485 152 I N 2.691 123.228 120.570 -0.055 0.000 2.281 152 I HA 0.253 4.423 4.170 -0.000 0.000 0.293 152 I C 0.493 176.573 176.117 -0.063 0.000 1.085 152 I CA 0.461 61.731 61.300 -0.050 0.000 1.257 152 I CB 1.059 39.028 38.000 -0.052 0.000 1.430 152 I HN 0.766 nan 8.210 nan 0.000 0.489 153 S N 6.951 122.600 115.700 -0.086 0.000 2.488 153 S HA 0.297 4.766 4.470 -0.000 0.000 0.310 153 S C -0.180 174.345 174.600 -0.124 0.000 1.093 153 S CA -0.675 57.459 58.200 -0.111 0.000 1.129 153 S CB 0.238 63.347 63.200 -0.150 0.000 0.989 153 S HN 0.537 nan 8.310 nan 0.000 0.479 154 Q N 5.555 125.295 119.800 -0.099 0.000 2.304 154 Q HA 0.330 4.670 4.340 -0.000 0.000 0.260 154 Q C -2.067 173.823 176.000 -0.184 0.000 0.965 154 Q CA -1.773 53.965 55.803 -0.109 0.000 0.898 154 Q CB 0.910 29.619 28.738 -0.048 0.000 1.196 154 Q HN 0.512 nan 8.270 nan 0.000 0.402 155 P HA 0.002 nan 4.420 nan 0.000 0.279 155 P C -1.098 175.940 177.300 -0.436 0.000 1.276 155 P CA -0.313 62.418 63.100 -0.614 0.000 0.801 155 P CB 0.437 31.376 31.700 -1.268 0.000 1.127 156 Y N -1.687 118.592 120.300 -0.036 0.000 3.091 156 Y HA -0.139 4.411 4.550 -0.000 0.000 0.189 156 Y C 1.347 177.247 175.900 0.000 0.000 1.520 156 Y CA 0.261 58.352 58.100 -0.015 0.000 1.121 156 Y CB -2.746 35.715 38.460 0.002 0.000 1.411 156 Y HN 0.847 nan 8.280 nan 0.000 0.459 157 G N 0.026 108.877 108.800 0.085 0.000 2.143 157 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.249 157 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.249 157 G C 0.528 175.458 174.900 0.049 0.000 0.981 157 G CA 0.359 45.500 45.100 0.068 0.000 0.665 157 G HN 0.544 nan 8.290 nan 0.000 0.528 158 K N -0.010 120.406 120.400 0.026 0.000 2.498 158 K HA 0.255 4.575 4.320 -0.000 0.000 0.207 158 K C 1.053 177.660 176.600 0.011 0.000 1.033 158 K CA 0.207 56.507 56.287 0.022 0.000 1.138 158 K CB 0.441 32.953 32.500 0.021 0.000 0.860 158 K HN 0.762 nan 8.250 nan 0.000 0.490 159 R N -1.404 119.106 120.500 0.015 0.000 2.762 159 R HA 0.511 4.851 4.340 -0.000 0.000 0.271 159 R C -1.149 175.181 176.300 0.051 0.000 1.038 159 R CA -0.951 55.166 56.100 0.028 0.000 0.906 159 R CB 0.973 31.273 30.300 -0.000 0.000 1.259 159 R HN -0.091 nan 8.270 nan 0.000 0.457 160 V N -1.576 118.387 119.914 0.080 0.000 2.962 160 V HA 0.813 4.933 4.120 -0.000 0.000 0.313 160 V C -0.780 175.381 176.094 0.112 0.000 1.099 160 V CA -0.887 61.470 62.300 0.095 0.000 0.971 160 V CB 2.067 33.945 31.823 0.091 0.000 1.028 160 V HN 0.536 nan 8.190 nan 0.000 0.430 161 V N 2.042 122.003 119.914 0.079 0.000 2.604 161 V HA 0.831 4.951 4.120 -0.000 0.000 0.305 161 V C 0.502 176.621 176.094 0.043 0.000 1.043 161 V CA -0.104 62.194 62.300 -0.002 0.000 0.888 161 V CB 1.710 33.444 31.823 -0.147 0.000 0.995 161 V HN 1.384 nan 8.190 nan 0.000 0.429 162 A N 4.693 127.576 122.820 0.105 0.000 2.260 162 A HA 0.678 4.998 4.320 -0.000 0.000 0.312 162 A C -0.883 176.774 177.584 0.121 0.000 1.321 162 A CA -0.197 51.919 52.037 0.132 0.000 0.928 162 A CB -0.081 19.062 19.000 0.239 0.000 1.158 162 A HN 0.794 nan 8.150 nan 0.000 0.542 163 F N 3.894 123.825 119.950 -0.033 0.000 2.308 163 F HA 0.568 5.095 4.527 -0.000 0.000 0.370 163 F C 0.374 176.231 175.800 0.095 0.000 1.100 163 F CA -0.478 57.536 58.000 0.022 0.000 1.108 163 F CB 0.708 39.707 39.000 -0.001 0.000 1.293 163 F HN 0.607 nan 8.300 nan 0.000 0.478 164 A N 5.906 128.751 122.820 0.041 0.000 2.273 164 A HA 0.409 4.729 4.320 -0.000 0.000 0.320 164 A C -0.348 177.287 177.584 0.084 0.000 1.358 164 A CA -0.602 51.506 52.037 0.119 0.000 0.910 164 A CB 0.118 19.277 19.000 0.265 0.000 1.159 164 A HN 0.786 nan 8.150 nan 0.000 0.526 165 E N 1.545 121.793 120.200 0.081 0.000 2.338 165 E HA 0.412 4.762 4.350 -0.000 0.000 0.272 165 E C -1.083 175.535 176.600 0.030 0.000 1.029 165 E CA 0.132 56.626 56.400 0.157 0.000 0.872 165 E CB 0.621 30.530 29.700 0.349 0.000 1.015 165 E HN 0.771 nan 8.360 nan 0.000 0.417 166 H N -0.128 119.056 119.070 0.189 0.000 2.865 166 H HA 0.373 4.929 4.556 -0.000 0.000 0.362 166 H C -1.159 174.247 175.328 0.130 0.000 1.114 166 H CA -0.614 55.512 56.048 0.130 0.000 1.208 166 H CB 1.838 31.639 29.762 0.065 0.000 1.727 166 H HN 0.266 nan 8.280 nan 0.000 0.534 167 S N 1.430 117.267 115.700 0.228 0.000 2.513 167 S HA 0.625 5.095 4.470 -0.000 0.000 0.299 167 S C -0.713 173.924 174.600 0.062 0.000 1.087 167 S CA -0.801 57.484 58.200 0.142 0.000 1.012 167 S CB 1.926 65.221 63.200 0.158 0.000 1.044 167 S HN 0.296 nan 8.310 nan 0.000 0.485 168 V N 2.874 122.801 119.914 0.022 0.000 2.628 168 V HA 0.441 4.561 4.120 -0.000 0.000 0.306 168 V C -0.142 175.969 176.094 0.027 0.000 1.045 168 V CA -0.881 61.412 62.300 -0.013 0.000 0.905 168 V CB 1.692 33.472 31.823 -0.071 0.000 0.997 168 V HN 0.825 nan 8.190 nan 0.000 0.436 169 I N 5.887 126.476 120.570 0.032 0.000 2.741 169 I HA 0.084 4.254 4.170 -0.000 0.000 0.288 169 I C -2.081 174.057 176.117 0.034 0.000 1.192 169 I CA -1.056 60.264 61.300 0.032 0.000 1.426 169 I CB 0.458 38.477 38.000 0.031 0.000 1.367 169 I HN 0.422 nan 8.210 nan 0.000 0.563 170 P HA 0.006 nan 4.420 nan 0.000 0.261 170 P C 0.805 178.123 177.300 0.029 0.000 1.183 170 P CA 0.775 63.890 63.100 0.025 0.000 0.761 170 P CB 0.588 32.296 31.700 0.013 0.000 0.785 171 G N 2.856 111.679 108.800 0.038 0.000 2.213 171 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.236 171 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.236 171 G C 0.813 175.742 174.900 0.049 0.000 0.991 171 G CA -0.231 44.892 45.100 0.038 0.000 0.629 171 G HN 0.491 nan 8.290 nan 0.000 0.517 172 K N 0.443 120.879 120.400 0.060 0.000 2.440 172 K HA 0.336 4.656 4.320 -0.000 0.000 0.206 172 K C 1.532 178.200 176.600 0.113 0.000 1.025 172 K CA 0.354 56.685 56.287 0.073 0.000 1.135 172 K CB 0.695 33.233 32.500 0.064 0.000 0.856 172 K HN 0.436 nan 8.250 nan 0.000 0.502 173 E N 1.098 121.375 120.200 0.129 0.000 2.051 173 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 173 E C 1.800 178.516 176.600 0.193 0.000 0.991 173 E CA 1.293 57.815 56.400 0.204 0.000 0.799 173 E CB 0.042 29.872 29.700 0.218 0.000 0.748 173 E HN 0.029 nan 8.360 nan 0.000 0.449 174 K N 0.702 121.178 120.400 0.127 0.000 2.057 174 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 174 K C 2.171 178.805 176.600 0.056 0.000 1.049 174 K CA 1.446 57.787 56.287 0.090 0.000 0.931 174 K CB -0.044 32.494 32.500 0.063 0.000 0.714 174 K HN 0.115 nan 8.250 nan 0.000 0.440 175 Q N -0.744 119.089 119.800 0.056 0.000 2.084 175 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 175 Q C 1.958 177.956 176.000 -0.003 0.000 0.978 175 Q CA 1.746 57.562 55.803 0.021 0.000 0.844 175 Q CB -0.267 28.487 28.738 0.026 0.000 0.898 175 Q HN 0.399 nan 8.270 nan 0.000 0.426 176 F N 1.416 121.304 119.950 -0.103 0.000 2.095 176 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 176 F C 1.818 177.474 175.800 -0.241 0.000 1.104 176 F CA 2.098 59.980 58.000 -0.197 0.000 1.232 176 F CB -0.040 38.799 39.000 -0.269 0.000 0.987 176 F HN 0.140 nan 8.300 nan 0.000 0.475 177 E N -0.184 119.938 120.200 -0.130 0.000 2.072 177 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 177 E C 1.835 178.290 176.600 -0.242 0.000 0.985 177 E CA 1.324 57.608 56.400 -0.194 0.000 0.801 177 E CB -0.234 29.499 29.700 0.055 0.000 0.750 177 E HN 0.446 nan 8.360 nan 0.000 0.452 178 D N 0.428 120.736 120.400 -0.154 0.000 2.117 178 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 178 D C 1.872 178.054 176.300 -0.198 0.000 0.982 178 D CA 1.227 55.146 54.000 -0.134 0.000 0.828 178 D CB -0.185 40.571 40.800 -0.074 0.000 0.967 178 D HN 0.146 nan 8.370 nan 0.000 0.464 179 A N 0.561 123.235 122.820 -0.243 0.000 1.930 179 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 179 A C 2.213 179.597 177.584 -0.332 0.000 1.175 179 A CA 0.699 52.586 52.037 -0.250 0.000 0.627 179 A CB -0.546 18.316 19.000 -0.230 0.000 0.815 179 A HN 0.188 nan 8.150 nan 0.000 0.443 180 I N -0.514 119.729 120.570 -0.546 0.000 2.315 180 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 180 I C 2.236 178.082 176.117 -0.453 0.000 1.117 180 I CA 1.082 62.039 61.300 -0.571 0.000 1.404 180 I CB -0.018 37.392 38.000 -0.984 0.000 1.071 180 I HN 0.107 nan 8.210 nan 0.000 0.419 181 V N 0.781 120.419 119.914 -0.461 0.000 2.307 181 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 181 V C 2.614 178.480 176.094 -0.379 0.000 1.045 181 V CA 1.882 63.843 62.300 -0.565 0.000 1.024 181 V CB -0.748 30.834 31.823 -0.401 0.000 0.651 181 V HN 0.364 nan 8.190 nan 0.000 0.449 182 R N -0.275 120.082 120.500 -0.238 0.000 2.103 182 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 182 R C 2.373 178.595 176.300 -0.130 0.000 1.142 182 R CA 2.041 58.051 56.100 -0.149 0.000 0.960 182 R CB -0.824 29.407 30.300 -0.115 0.000 0.858 182 R HN 0.504 nan 8.270 nan 0.000 0.439 183 T N 1.585 116.055 114.554 -0.139 0.000 2.708 183 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 183 T C 1.884 176.536 174.700 -0.079 0.000 1.037 183 T CA 1.101 63.159 62.100 -0.069 0.000 1.146 183 T CB -0.126 68.730 68.868 -0.020 0.000 0.865 183 T HN 0.148 nan 8.240 nan 0.000 0.435 184 L N 0.660 121.793 121.223 -0.150 0.000 2.156 184 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 184 L C 2.824 179.640 176.870 -0.090 0.000 1.095 184 L CA 0.931 55.715 54.840 -0.094 0.000 0.770 184 L CB -0.414 41.545 42.059 -0.166 0.000 0.914 184 L HN 0.175 nan 8.230 nan 0.000 0.439 185 E N -0.064 120.069 120.200 -0.112 0.000 2.150 185 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 185 E C 2.198 178.744 176.600 -0.089 0.000 0.985 185 E CA 1.198 57.565 56.400 -0.055 0.000 0.814 185 E CB -0.050 29.631 29.700 -0.032 0.000 0.752 185 E HN 0.549 nan 8.360 nan 0.000 0.466 186 M N -0.115 119.439 119.600 -0.076 0.000 2.288 186 M HA -0.082 4.398 4.480 -0.000 0.000 0.266 186 M C 2.165 178.416 176.300 -0.082 0.000 1.072 186 M CA 0.529 55.803 55.300 -0.044 0.000 1.132 186 M CB -0.067 32.540 32.600 0.012 0.000 1.386 186 M HN 0.032 nan 8.290 nan 0.000 0.432 187 L N 1.581 122.731 121.223 -0.122 0.000 2.201 187 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 187 L C 2.324 178.898 176.870 -0.494 0.000 1.105 187 L CA 1.693 56.458 54.840 -0.125 0.000 0.775 187 L CB -0.580 41.495 42.059 0.025 0.000 0.913 187 L HN 0.269 nan 8.230 nan 0.000 0.440 188 K N -0.852 119.047 120.400 -0.835 0.000 2.442 188 K HA -0.192 4.128 4.320 -0.000 0.000 0.198 188 K C 1.645 177.902 176.600 -0.572 0.000 1.044 188 K CA 1.264 56.746 56.287 -1.342 0.000 0.948 188 K CB -0.359 31.588 32.500 -0.922 0.000 0.762 188 K HN 0.318 nan 8.250 nan 0.000 0.472 189 K N 0.868 121.095 120.400 -0.289 0.000 2.362 189 K HA 0.042 4.362 4.320 -0.000 0.000 0.200 189 K C 0.709 177.280 176.600 -0.049 0.000 1.046 189 K CA 0.447 56.657 56.287 -0.128 0.000 0.952 189 K CB 0.003 32.449 32.500 -0.089 0.000 0.753 189 K HN 0.266 nan 8.250 nan 0.000 0.466 190 A N 3.003 125.832 122.820 0.014 0.000 2.440 190 A HA 0.210 4.530 4.320 -0.000 0.000 0.251 190 A C -2.325 175.410 177.584 0.252 0.000 1.089 190 A CA -1.334 50.808 52.037 0.174 0.000 0.779 190 A CB -0.127 19.101 19.000 0.379 0.000 1.022 190 A HN -0.049 nan 8.150 nan 0.000 0.492 191 P HA 0.271 nan 4.420 nan 0.000 0.265 191 P C 0.996 178.484 177.300 0.314 0.000 1.193 191 P CA 1.618 64.824 63.100 0.178 0.000 0.765 191 P CB 0.631 32.387 31.700 0.093 0.000 0.823 192 G N 1.937 110.892 108.800 0.257 0.000 2.179 192 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 192 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 192 G C 0.008 175.106 174.900 0.330 0.000 0.977 192 G CA -0.359 44.915 45.100 0.290 0.000 0.641 192 G HN 0.559 nan 8.290 nan 0.000 0.533 193 F N 1.278 121.268 119.950 0.067 0.000 2.543 193 F HA 0.537 5.064 4.527 -0.000 0.000 0.375 193 F C 1.247 176.873 175.800 -0.290 0.000 1.075 193 F CA -0.124 57.628 58.000 -0.413 0.000 1.225 193 F CB 0.391 39.182 39.000 -0.349 0.000 1.099 193 F HN -0.033 nan 8.300 nan 0.000 0.561 194 L N 5.903 126.612 121.223 -0.858 0.000 2.766 194 L HA 0.464 4.804 4.340 -0.000 0.000 0.242 194 L C 0.600 177.072 176.870 -0.663 0.000 1.136 194 L CA 0.189 54.703 54.840 -0.542 0.000 0.933 194 L CB -0.400 41.460 42.059 -0.331 0.000 1.241 194 L HN 0.923 nan 8.230 nan 0.000 0.522 195 G N 0.306 108.324 108.800 -1.303 0.000 2.334 195 G HA2 0.408 4.368 3.960 -0.000 0.000 0.566 195 G HA3 0.408 4.368 3.960 -0.000 0.000 0.566 195 G C -1.759 172.762 174.900 -0.633 0.000 1.413 195 G CA -0.263 44.418 45.100 -0.699 0.000 0.993 195 G HN 0.205 nan 8.290 nan 0.000 0.642 196 A N 0.376 123.144 122.820 -0.085 0.000 2.594 196 A HA 1.077 5.397 4.320 -0.000 0.000 0.295 196 A C -0.367 177.361 177.584 0.240 0.000 1.071 196 A CA 0.232 52.356 52.037 0.146 0.000 0.685 196 A CB 1.698 20.899 19.000 0.336 0.000 1.285 196 A HN 2.424 nan 8.150 nan 0.000 0.405 197 M N 0.257 120.026 119.600 0.282 0.000 2.520 197 M HA 0.781 5.261 4.480 -0.000 0.000 0.283 197 M C -1.922 174.551 176.300 0.289 0.000 1.237 197 M CA -0.832 54.629 55.300 0.268 0.000 0.885 197 M CB 2.023 34.717 32.600 0.157 0.000 1.727 197 M HN 0.306 nan 8.290 nan 0.000 0.468 198 V N 3.160 123.257 119.914 0.304 0.000 2.357 198 V HA 0.502 4.622 4.120 -0.000 0.000 0.284 198 V C -0.868 175.368 176.094 0.236 0.000 1.018 198 V CA -0.570 61.885 62.300 0.257 0.000 0.841 198 V CB 1.449 33.416 31.823 0.239 0.000 0.991 198 V HN 0.675 nan 8.190 nan 0.000 0.437 199 L N 5.136 126.468 121.223 0.182 0.000 2.295 199 L HA 0.550 4.890 4.340 -0.000 0.000 0.285 199 L C 0.003 177.045 176.870 0.288 0.000 1.035 199 L CA -0.086 54.835 54.840 0.134 0.000 0.806 199 L CB 1.413 43.337 42.059 -0.224 0.000 1.214 199 L HN 0.576 nan 8.230 nan 0.000 0.426 200 K N 3.203 123.780 120.400 0.295 0.000 2.358 200 K HA 0.292 4.612 4.320 -0.000 0.000 0.260 200 K C -0.388 176.247 176.600 0.059 0.000 0.956 200 K CA -0.562 55.779 56.287 0.088 0.000 0.834 200 K CB 1.113 33.657 32.500 0.074 0.000 1.102 200 K HN 0.662 nan 8.250 nan 0.000 0.431 201 E N 4.875 125.019 120.200 -0.094 0.000 2.376 201 E HA 0.004 4.354 4.350 -0.000 0.000 0.266 201 E C 0.655 177.055 176.600 -0.333 0.000 1.009 201 E CA -0.043 56.115 56.400 -0.404 0.000 0.902 201 E CB 0.517 29.973 29.700 -0.406 0.000 0.972 201 E HN 0.720 nan 8.360 nan 0.000 0.439 202 I N 1.124 121.459 120.570 -0.393 0.000 4.070 202 I HA 0.493 4.663 4.170 -0.000 0.000 0.328 202 I C 0.662 176.517 176.117 -0.436 0.000 1.298 202 I CA 0.003 61.090 61.300 -0.356 0.000 1.173 202 I CB 0.727 38.517 38.000 -0.351 0.000 1.051 202 I HN 0.545 nan 8.210 nan 0.000 0.409 203 G N 0.694 109.202 108.800 -0.486 0.000 2.336 203 G HA2 0.424 4.384 3.960 -0.000 0.000 0.286 203 G HA3 0.424 4.384 3.960 -0.000 0.000 0.286 203 G C -1.783 172.837 174.900 -0.466 0.000 1.269 203 G CA -0.199 44.643 45.100 -0.430 0.000 0.873 203 G HN -0.034 nan 8.290 nan 0.000 0.494 204 V N 0.118 119.799 119.914 -0.389 0.000 2.760 204 V HA 0.658 4.778 4.120 -0.000 0.000 0.309 204 V C 0.185 176.081 176.094 -0.329 0.000 1.077 204 V CA -0.528 61.492 62.300 -0.466 0.000 0.910 204 V CB 1.736 33.197 31.823 -0.604 0.000 1.008 204 V HN 1.088 nan 8.190 nan 0.000 0.424 205 S N 2.889 118.359 115.700 -0.383 0.000 2.405 205 S HA 0.322 4.792 4.470 -0.000 0.000 0.291 205 S C 1.445 175.827 174.600 -0.363 0.000 1.137 205 S CA 0.231 58.247 58.200 -0.307 0.000 1.061 205 S CB 0.609 63.696 63.200 -0.189 0.000 1.001 205 S HN 1.079 nan 8.310 nan 0.000 0.507 206 G N 4.970 113.486 108.800 -0.474 0.000 2.440 206 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 206 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 206 G C 1.230 175.784 174.900 -0.576 0.000 1.154 206 G CA 0.831 45.572 45.100 -0.600 0.000 0.767 206 G HN 0.760 nan 8.290 nan 0.000 0.552 207 I N 0.858 121.087 120.570 -0.569 0.000 2.315 207 I HA -0.005 4.165 4.170 -0.000 0.000 0.248 207 I C 2.715 178.590 176.117 -0.403 0.000 1.117 207 I CA 1.275 62.233 61.300 -0.570 0.000 1.404 207 I CB -0.160 37.503 38.000 -0.561 0.000 1.071 207 I HN 0.203 nan 8.210 nan 0.000 0.419 208 G N -0.757 107.769 108.800 -0.457 0.000 2.484 208 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 208 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 208 G C 1.453 176.288 174.900 -0.108 0.000 1.130 208 G CA 0.724 45.641 45.100 -0.305 0.000 0.784 208 G HN 0.447 nan 8.290 nan 0.000 0.543 209 S N 0.238 115.834 115.700 -0.173 0.000 2.575 209 S HA 0.216 4.686 4.470 -0.000 0.000 0.215 209 S C 1.097 175.675 174.600 -0.036 0.000 0.966 209 S CA -0.191 57.966 58.200 -0.072 0.000 0.911 209 S CB -0.188 62.979 63.200 -0.056 0.000 0.780 209 S HN 0.386 nan 8.310 nan 0.000 0.514 210 M N 1.250 120.793 119.600 -0.094 0.000 2.253 210 M HA -0.188 4.292 4.480 -0.000 0.000 0.199 210 M C -0.790 175.370 176.300 -0.235 0.000 0.342 210 M CA 0.626 55.890 55.300 -0.059 0.000 0.417 210 M CB -0.943 31.814 32.600 0.261 0.000 1.338 210 M HN 0.214 nan 8.290 nan 0.000 0.920 211 Q N 0.356 119.864 119.800 -0.488 0.000 2.425 211 Q HA 0.543 4.883 4.340 -0.000 0.000 0.254 211 Q C -0.729 174.984 176.000 -0.479 0.000 1.032 211 Q CA 0.203 55.866 55.803 -0.234 0.000 0.798 211 Q CB 0.661 29.434 28.738 0.059 0.000 1.210 211 Q HN 0.264 nan 8.270 nan 0.000 0.491 212 F N -0.753 119.250 119.950 0.089 0.000 2.585 212 F HA 0.655 5.182 4.527 -0.000 0.000 0.350 212 F C 1.410 177.242 175.800 0.053 0.000 1.074 212 F CA -0.738 57.281 58.000 0.032 0.000 1.032 212 F CB 0.520 39.551 39.000 0.052 0.000 1.330 212 F HN 0.428 nan 8.300 nan 0.000 0.495 213 G N -0.170 108.775 108.800 0.242 0.000 2.570 213 G HA2 0.362 4.322 3.960 -0.000 0.000 0.276 213 G HA3 0.362 4.322 3.960 -0.000 0.000 0.276 213 G C 0.909 175.898 174.900 0.149 0.000 1.346 213 G CA -0.029 45.155 45.100 0.141 0.000 1.034 213 G HN 0.847 nan 8.290 nan 0.000 0.512 214 A N -0.597 122.277 122.820 0.091 0.000 1.917 214 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 214 A C 2.245 179.951 177.584 0.203 0.000 1.182 214 A CA 2.354 54.452 52.037 0.101 0.000 0.633 214 A CB -0.576 18.502 19.000 0.131 0.000 0.819 214 A HN 0.680 nan 8.150 nan 0.000 0.448 215 K N -0.795 119.709 120.400 0.174 0.000 2.009 215 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 215 K C 2.056 178.705 176.600 0.082 0.000 1.049 215 K CA 1.676 58.052 56.287 0.149 0.000 0.929 215 K CB -0.625 31.913 32.500 0.063 0.000 0.714 215 K HN 0.371 nan 8.250 nan 0.000 0.440 216 G N 0.352 109.161 108.800 0.015 0.000 2.422 216 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 216 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 216 G C 1.324 176.231 174.900 0.011 0.000 1.140 216 G CA 0.508 45.482 45.100 -0.209 0.000 0.775 216 G HN 0.421 nan 8.290 nan 0.000 0.545 217 F N 1.397 121.376 119.950 0.049 0.000 2.095 217 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 217 F C 2.695 178.459 175.800 -0.060 0.000 1.104 217 F CA 1.871 59.883 58.000 0.019 0.000 1.232 217 F CB -0.226 38.717 39.000 -0.096 0.000 0.987 217 F HN 0.190 nan 8.300 nan 0.000 0.475 218 H N 0.199 119.322 119.070 0.089 0.000 2.353 218 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 218 H C 2.205 177.468 175.328 -0.108 0.000 1.090 218 H CA 1.857 57.872 56.048 -0.054 0.000 1.327 218 H CB -0.732 29.059 29.762 0.047 0.000 1.383 218 H HN 0.474 nan 8.280 nan 0.000 0.508 219 Q N 0.178 119.985 119.800 0.012 0.000 2.135 219 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 219 Q C 2.588 178.535 176.000 -0.088 0.000 0.981 219 Q CA 1.466 57.219 55.803 -0.082 0.000 0.856 219 Q CB -0.004 28.627 28.738 -0.179 0.000 0.902 219 Q HN 0.187 nan 8.270 nan 0.000 0.425 220 V N 0.960 120.832 119.914 -0.072 0.000 2.270 220 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 220 V C 2.160 178.274 176.094 0.034 0.000 1.043 220 V CA 1.507 63.848 62.300 0.069 0.000 1.014 220 V CB -0.478 31.447 31.823 0.169 0.000 0.645 220 V HN 0.375 nan 8.190 nan 0.000 0.447 221 L N -0.313 120.824 121.223 -0.142 0.000 2.131 221 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 221 L C 2.247 179.100 176.870 -0.027 0.000 1.092 221 L CA 1.560 56.317 54.840 -0.138 0.000 0.759 221 L CB -0.472 41.399 42.059 -0.313 0.000 0.903 221 L HN 0.432 nan 8.230 nan 0.000 0.435 222 E N -0.824 119.366 120.200 -0.017 0.000 2.479 222 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 222 E C 0.428 177.028 176.600 0.000 0.000 1.049 222 E CA -0.339 56.061 56.400 -0.001 0.000 0.870 222 E CB 0.187 29.884 29.700 -0.005 0.000 0.944 222 E HN 0.286 nan 8.360 nan 0.000 0.492 223 N N 1.955 120.668 118.700 0.022 0.000 2.497 223 N HA 0.012 4.752 4.740 -0.000 0.000 0.268 223 N C -1.543 173.917 175.510 -0.083 0.000 1.171 223 N CA -1.031 52.001 53.050 -0.030 0.000 0.948 223 N CB 1.154 39.661 38.487 0.033 0.000 1.069 223 N HN -0.019 nan 8.380 nan 0.000 0.460 224 P HA 0.089 nan 4.420 nan 0.000 0.233 224 P C 0.547 177.644 177.300 -0.337 0.000 1.167 224 P CA 0.806 63.822 63.100 -0.140 0.000 0.770 224 P CB 0.566 32.208 31.700 -0.098 0.000 0.837 225 G N -0.216 108.180 108.800 -0.674 0.000 2.296 225 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.188 225 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.188 225 G C 0.673 175.259 174.900 -0.524 0.000 1.000 225 G CA 0.304 44.672 45.100 -1.219 0.000 0.672 225 G HN 0.473 nan 8.290 nan 0.000 0.483 226 S N -0.360 115.173 115.700 -0.278 0.000 2.749 226 S HA 0.711 5.181 4.470 -0.000 0.000 0.246 226 S C 0.085 174.615 174.600 -0.116 0.000 1.023 226 S CA -0.329 57.772 58.200 -0.165 0.000 1.012 226 S CB 0.319 63.436 63.200 -0.139 0.000 0.942 226 S HN 0.458 nan 8.310 nan 0.000 0.531 227 L N 1.763 122.929 121.223 -0.096 0.000 2.406 227 L HA 0.567 4.907 4.340 -0.000 0.000 0.272 227 L C -0.909 175.824 176.870 -0.229 0.000 0.980 227 L CA -0.714 54.051 54.840 -0.126 0.000 0.831 227 L CB 2.032 44.018 42.059 -0.122 0.000 1.253 227 L HN -0.016 nan 8.230 nan 0.000 0.406 228 E N 4.177 124.218 120.200 -0.264 0.000 2.344 228 E HA 0.209 4.559 4.350 -0.000 0.000 0.270 228 E C -2.253 174.105 176.600 -0.404 0.000 1.021 228 E CA -1.221 54.898 56.400 -0.469 0.000 0.887 228 E CB 0.300 29.901 29.700 -0.165 0.000 0.997 228 E HN 0.219 nan 8.360 nan 0.000 0.429 229 P HA -0.045 nan 4.420 nan 0.000 0.270 229 P C -0.565 176.606 177.300 -0.215 0.000 1.223 229 P CA -0.241 62.582 63.100 -0.462 0.000 0.785 229 P CB 0.452 31.676 31.700 -0.794 0.000 0.923 230 D N 2.753 122.976 120.400 -0.295 0.000 2.349 230 D HA 0.007 4.647 4.640 -0.000 0.000 0.266 230 D C -1.290 174.837 176.300 -0.288 0.000 1.293 230 D CA -1.919 51.960 54.000 -0.200 0.000 0.926 230 D CB 0.223 40.929 40.800 -0.157 0.000 1.090 230 D HN 0.186 nan 8.370 nan 0.000 0.502 231 P HA -0.082 nan 4.420 nan 0.000 0.230 231 P C 0.385 177.521 177.300 -0.274 0.000 1.158 231 P CA 0.422 63.185 63.100 -0.561 0.000 0.769 231 P CB 0.392 31.510 31.700 -0.971 0.000 0.807 232 N N -0.123 118.471 118.700 -0.176 0.000 2.461 232 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 232 N C 1.144 176.618 175.510 -0.061 0.000 1.134 232 N CA 0.289 53.272 53.050 -0.112 0.000 0.878 232 N CB -0.646 37.789 38.487 -0.086 0.000 0.972 232 N HN 0.326 nan 8.380 nan 0.000 0.456 233 N N 0.938 119.627 118.700 -0.018 0.000 2.313 233 N HA 0.017 4.757 4.740 -0.000 0.000 0.207 233 N C -0.598 174.998 175.510 0.143 0.000 1.141 233 N CA -0.083 53.001 53.050 0.057 0.000 0.830 233 N CB 0.555 39.062 38.487 0.033 0.000 1.008 233 N HN -0.153 nan 8.380 nan 0.000 0.481 234 V N 2.655 122.592 119.914 0.038 0.000 2.508 234 V HA 0.055 4.175 4.120 -0.000 0.000 0.281 234 V C 1.383 177.389 176.094 -0.147 0.000 1.041 234 V CA 0.111 62.319 62.300 -0.154 0.000 1.016 234 V CB 1.388 32.994 31.823 -0.361 0.000 0.984 234 V HN 0.302 nan 8.190 nan 0.000 0.478 235 M N 4.682 124.219 119.600 -0.106 0.000 2.502 235 M HA 0.221 4.701 4.480 -0.000 0.000 0.243 235 M C 0.027 176.378 176.300 0.086 0.000 1.130 235 M CA 0.625 55.939 55.300 0.023 0.000 1.055 235 M CB -0.573 32.090 32.600 0.104 0.000 1.457 235 M HN 0.788 nan 8.290 nan 0.000 0.488 236 Y N -1.696 118.568 120.300 -0.060 0.000 2.524 236 Y HA 0.709 5.259 4.550 -0.000 0.000 0.347 236 Y C 0.065 175.916 175.900 -0.081 0.000 1.005 236 Y CA -2.041 56.020 58.100 -0.066 0.000 1.025 236 Y CB 0.377 38.795 38.460 -0.070 0.000 1.275 236 Y HN 0.042 nan 8.280 nan 0.000 0.460 237 S N 0.797 116.529 115.700 0.054 0.000 2.632 237 S HA 0.260 4.730 4.470 -0.000 0.000 0.267 237 S C 0.826 175.436 174.600 0.017 0.000 1.276 237 S CA -0.301 57.898 58.200 -0.001 0.000 0.998 237 S CB 1.417 64.638 63.200 0.036 0.000 0.953 237 S HN 0.737 nan 8.310 nan 0.000 0.547 238 V N 2.191 122.059 119.914 -0.077 0.000 2.231 238 V HA -0.128 3.992 4.120 -0.000 0.000 0.250 238 V C -0.678 175.257 176.094 -0.265 0.000 1.058 238 V CA 2.244 64.401 62.300 -0.238 0.000 1.022 238 V CB -1.945 29.589 31.823 -0.483 0.000 0.640 238 V HN 0.771 nan 8.190 nan 0.000 0.445 239 P HA -0.124 nan 4.420 nan 0.000 0.220 239 P C 1.446 178.669 177.300 -0.127 0.000 1.148 239 P CA 1.161 64.124 63.100 -0.229 0.000 0.803 239 P CB -0.069 31.534 31.700 -0.162 0.000 0.782 240 E N -0.532 119.635 120.200 -0.056 0.000 2.338 240 E HA -0.052 4.298 4.350 -0.000 0.000 0.197 240 E C 1.548 178.087 176.600 -0.101 0.000 1.007 240 E CA 0.774 57.148 56.400 -0.043 0.000 0.849 240 E CB -0.272 29.442 29.700 0.024 0.000 0.774 240 E HN 0.195 nan 8.360 nan 0.000 0.506 241 A N 1.194 123.944 122.820 -0.116 0.000 2.345 241 A HA 0.044 4.364 4.320 -0.000 0.000 0.225 241 A C 0.747 178.241 177.584 -0.150 0.000 1.243 241 A CA -0.267 51.658 52.037 -0.186 0.000 0.875 241 A CB -0.034 18.838 19.000 -0.215 0.000 0.929 241 A HN -0.051 nan 8.150 nan 0.000 0.502 242 K N 1.602 121.906 120.400 -0.160 0.000 2.401 242 K HA 0.037 4.357 4.320 -0.000 0.000 0.278 242 K C -0.644 175.886 176.600 -0.116 0.000 1.018 242 K CA -0.224 55.962 56.287 -0.168 0.000 0.981 242 K CB 0.185 32.577 32.500 -0.181 0.000 0.933 242 K HN 0.364 nan 8.250 nan 0.000 0.477 243 N N 2.150 120.791 118.700 -0.100 0.000 2.529 243 N HA 0.143 4.883 4.740 -0.000 0.000 0.278 243 N C -0.942 174.526 175.510 -0.070 0.000 1.146 243 N CA 0.161 53.174 53.050 -0.062 0.000 0.980 243 N CB 1.557 40.029 38.487 -0.026 0.000 1.124 243 N HN 0.486 nan 8.380 nan 0.000 0.458 244 T N 2.324 116.846 114.554 -0.052 0.000 2.848 244 T HA 0.368 4.718 4.350 -0.000 0.000 0.285 244 T C -2.391 172.292 174.700 -0.029 0.000 0.995 244 T CA -1.054 61.022 62.100 -0.040 0.000 0.970 244 T CB 1.781 70.628 68.868 -0.036 0.000 0.976 244 T HN 0.263 nan 8.240 nan 0.000 0.441 245 P HA 0.078 nan 4.420 nan 0.000 0.264 245 P C -0.283 177.001 177.300 -0.026 0.000 1.179 245 P CA -0.212 62.883 63.100 -0.009 0.000 0.763 245 P CB 0.401 32.109 31.700 0.013 0.000 0.806 246 Q N 2.546 122.322 119.800 -0.040 0.000 2.300 246 Q HA -0.015 4.325 4.340 -0.000 0.000 0.280 246 Q C -0.478 175.438 176.000 -0.140 0.000 1.033 246 Q CA 0.949 56.679 55.803 -0.121 0.000 0.903 246 Q CB 0.176 28.836 28.738 -0.130 0.000 1.195 246 Q HN 0.330 nan 8.270 nan 0.000 0.386 247 Q N 2.925 122.605 119.800 -0.200 0.000 2.245 247 Q HA 0.459 4.799 4.340 -0.000 0.000 0.256 247 Q C -1.161 174.700 176.000 -0.231 0.000 0.942 247 Q CA -0.515 55.241 55.803 -0.079 0.000 0.896 247 Q CB 1.420 30.185 28.738 0.045 0.000 1.272 247 Q HN 0.636 nan 8.270 nan 0.000 0.442 248 Y N 0.474 120.817 120.300 0.072 0.000 2.553 248 Y HA 0.532 5.082 4.550 -0.000 0.000 0.347 248 Y C -0.468 175.495 175.900 0.106 0.000 1.019 248 Y CA -0.930 57.233 58.100 0.105 0.000 1.032 248 Y CB 1.641 40.124 38.460 0.039 0.000 1.284 248 Y HN 0.431 nan 8.280 nan 0.000 0.466 249 I N 2.638 123.295 120.570 0.146 0.000 2.378 249 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 249 I C -1.039 175.120 176.117 0.070 0.000 0.992 249 I CA -0.987 60.263 61.300 -0.083 0.000 1.154 249 I CB 1.586 39.271 38.000 -0.525 0.000 1.315 249 I HN 0.223 nan 8.210 nan 0.000 0.448 250 V N 5.620 125.619 119.914 0.142 0.000 2.333 250 V HA 0.212 4.332 4.120 -0.000 0.000 0.274 250 V C -0.436 175.768 176.094 0.184 0.000 1.028 250 V CA -0.518 61.894 62.300 0.187 0.000 0.851 250 V CB 0.809 32.757 31.823 0.209 0.000 1.000 250 V HN 0.649 nan 8.190 nan 0.000 0.456 251 H N 4.281 123.414 119.070 0.105 0.000 2.595 251 H HA 0.718 5.274 4.556 -0.000 0.000 0.313 251 H C -1.180 174.218 175.328 0.116 0.000 1.023 251 H CA -0.527 55.603 56.048 0.136 0.000 1.218 251 H CB 1.396 31.272 29.762 0.191 0.000 1.403 251 H HN 0.461 nan 8.280 nan 0.000 0.477 252 V N 5.357 125.318 119.914 0.079 0.000 2.588 252 V HA 0.254 4.374 4.120 -0.000 0.000 0.304 252 V C -0.295 175.640 176.094 -0.265 0.000 1.042 252 V CA -0.938 61.327 62.300 -0.058 0.000 0.877 252 V CB 1.706 33.589 31.823 0.100 0.000 0.996 252 V HN 0.826 nan 8.190 nan 0.000 0.425 253 E N 2.919 122.795 120.200 -0.541 0.000 2.204 253 E HA 0.564 4.914 4.350 -0.000 0.000 0.276 253 E C -1.607 174.510 176.600 -0.806 0.000 0.974 253 E CA -0.467 55.666 56.400 -0.445 0.000 0.815 253 E CB 2.293 31.852 29.700 -0.234 0.000 1.119 253 E HN 0.643 nan 8.360 nan 0.000 0.393 254 W N -0.505 120.729 121.300 -0.111 0.000 3.107 254 W HA 0.401 5.061 4.660 -0.000 0.000 0.331 254 W C 0.698 177.192 176.519 -0.041 0.000 1.204 254 W CA -0.672 56.633 57.345 -0.066 0.000 1.184 254 W CB 1.259 30.702 29.460 -0.028 0.000 1.421 254 W HN 0.652 nan 8.180 nan 0.000 0.544 255 A N 1.661 124.626 122.820 0.242 0.000 1.940 255 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 255 A C 0.399 178.053 177.584 0.117 0.000 1.176 255 A CA 2.338 54.453 52.037 0.131 0.000 0.631 255 A CB -0.817 18.252 19.000 0.116 0.000 0.814 255 A HN 0.724 nan 8.150 nan 0.000 0.446 256 N N -5.013 113.774 118.700 0.144 0.000 3.116 256 N HA 0.226 4.966 4.740 -0.000 0.000 0.244 256 N C 0.159 175.700 175.510 0.051 0.000 1.485 256 N CA 0.084 53.184 53.050 0.083 0.000 0.884 256 N CB 0.016 38.538 38.487 0.057 0.000 1.415 256 N HN -0.047 nan 8.380 nan 0.000 0.524 257 T N -4.119 110.441 114.554 0.011 0.000 2.951 257 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 257 T C 0.627 175.271 174.700 -0.094 0.000 1.073 257 T CA 1.313 63.383 62.100 -0.050 0.000 1.134 257 T CB -0.444 68.396 68.868 -0.047 0.000 0.884 257 T HN 0.434 nan 8.240 nan 0.000 0.479 258 D N 2.183 122.572 120.400 -0.019 0.000 2.097 258 D HA 0.021 4.661 4.640 -0.000 0.000 0.195 258 D C 2.490 178.815 176.300 0.042 0.000 0.989 258 D CA 1.498 55.529 54.000 0.051 0.000 0.827 258 D CB -0.639 40.235 40.800 0.123 0.000 0.966 258 D HN 0.551 nan 8.370 nan 0.000 0.456 259 A N 0.958 123.776 122.820 -0.004 0.000 1.933 259 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 259 A C 2.275 179.528 177.584 -0.552 0.000 1.175 259 A CA 0.925 52.929 52.037 -0.055 0.000 0.628 259 A CB -0.767 18.325 19.000 0.153 0.000 0.814 259 A HN 0.290 nan 8.150 nan 0.000 0.444 260 L N -1.205 119.625 121.223 -0.655 0.000 2.005 260 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 260 L C 2.651 178.980 176.870 -0.901 0.000 1.072 260 L CA 2.121 56.197 54.840 -1.273 0.000 0.744 260 L CB -0.237 41.456 42.059 -0.610 0.000 0.895 260 L HN 0.570 nan 8.230 nan 0.000 0.433 261 M N -0.942 118.309 119.600 -0.582 0.000 2.067 261 M HA -0.268 4.212 4.480 -0.000 0.000 0.260 261 M C 2.030 177.928 176.300 -0.670 0.000 1.069 261 M CA 2.118 57.044 55.300 -0.623 0.000 1.117 261 M CB -0.188 32.004 32.600 -0.680 0.000 1.334 261 M HN 0.220 nan 8.290 nan 0.000 0.407 262 F N -0.272 119.487 119.950 -0.320 0.000 2.367 262 F HA 0.114 4.640 4.527 -0.000 0.000 0.298 262 F C 2.436 178.076 175.800 -0.267 0.000 1.094 262 F CA 1.173 59.031 58.000 -0.236 0.000 1.409 262 F CB -1.198 37.704 39.000 -0.163 0.000 1.064 262 F HN 0.246 nan 8.300 nan 0.000 0.528 263 G N -0.089 108.504 108.800 -0.345 0.000 2.404 263 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.214 263 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.214 263 G C 1.679 176.440 174.900 -0.231 0.000 1.189 263 G CA 0.529 45.391 45.100 -0.397 0.000 0.789 263 G HN 0.027 nan 8.290 nan 0.000 0.533 264 M N 1.374 120.711 119.600 -0.439 0.000 2.202 264 M HA -0.031 4.449 4.480 -0.000 0.000 0.262 264 M C 2.775 178.999 176.300 -0.127 0.000 1.063 264 M CA 1.265 56.490 55.300 -0.125 0.000 1.097 264 M CB -1.617 30.865 32.600 -0.198 0.000 1.382 264 M HN 0.290 nan 8.290 nan 0.000 0.413 265 G N -0.390 108.297 108.800 -0.189 0.000 2.479 265 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 265 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 265 G C 1.772 176.665 174.900 -0.012 0.000 1.115 265 G CA 0.710 45.742 45.100 -0.114 0.000 0.757 265 G HN 0.447 nan 8.290 nan 0.000 0.560 266 R N 0.349 120.862 120.500 0.021 0.000 2.159 266 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 266 R C 2.655 179.015 176.300 0.099 0.000 1.131 266 R CA 1.603 57.757 56.100 0.089 0.000 0.982 266 R CB -0.279 30.086 30.300 0.109 0.000 0.868 266 R HN 0.412 nan 8.270 nan 0.000 0.453 267 V N -1.691 118.230 119.914 0.011 0.000 3.141 267 V HA -0.054 4.066 4.120 -0.000 0.000 0.265 267 V C 1.579 177.675 176.094 0.004 0.000 1.126 267 V CA 1.294 63.564 62.300 -0.050 0.000 1.141 267 V CB -0.245 31.360 31.823 -0.364 0.000 0.743 267 V HN 0.235 nan 8.190 nan 0.000 0.492 268 L N -1.194 120.046 121.223 0.030 0.000 2.470 268 L HA 0.315 4.655 4.340 -0.000 0.000 0.219 268 L C 2.178 179.095 176.870 0.077 0.000 1.071 268 L CA 0.454 55.334 54.840 0.067 0.000 0.850 268 L CB 0.018 42.115 42.059 0.063 0.000 1.040 268 L HN 0.268 nan 8.230 nan 0.000 0.475 269 L N -1.547 119.733 121.223 0.095 0.000 2.515 269 L HA 0.078 4.418 4.340 -0.000 0.000 0.223 269 L C 0.215 177.191 176.870 0.176 0.000 1.079 269 L CA 0.022 54.930 54.840 0.114 0.000 0.857 269 L CB 0.255 42.378 42.059 0.106 0.000 1.050 269 L HN 0.093 nan 8.230 nan 0.000 0.476 270 Y N 1.965 122.278 120.300 0.021 0.000 2.491 270 Y HA 0.358 4.908 4.550 -0.000 0.000 0.334 270 Y C -2.005 173.905 175.900 0.017 0.000 0.969 270 Y CA -3.707 54.402 58.100 0.016 0.000 1.241 270 Y CB 0.977 39.445 38.460 0.013 0.000 1.105 270 Y HN -0.134 nan 8.280 nan 0.000 0.503 271 P HA -0.246 nan 4.420 nan 0.000 0.217 271 P C 0.956 178.081 177.300 -0.291 0.000 1.158 271 P CA 2.395 65.410 63.100 -0.142 0.000 0.887 271 P CB 0.420 32.070 31.700 -0.083 0.000 0.792 272 E N -1.230 118.607 120.200 -0.604 0.000 2.077 272 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 272 E C 1.866 178.253 176.600 -0.355 0.000 0.989 272 E CA 0.817 56.918 56.400 -0.499 0.000 0.800 272 E CB -0.670 28.640 29.700 -0.648 0.000 0.746 272 E HN 0.131 nan 8.360 nan 0.000 0.452 273 L N 1.222 122.197 121.223 -0.413 0.000 2.131 273 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 273 L C 2.274 179.132 176.870 -0.020 0.000 1.087 273 L CA 1.535 56.312 54.840 -0.106 0.000 0.767 273 L CB -0.379 41.722 42.059 0.070 0.000 0.917 273 L HN -0.091 nan 8.230 nan 0.000 0.441 274 R N -1.036 119.448 120.500 -0.027 0.000 2.105 274 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 274 R C 2.092 178.412 176.300 0.033 0.000 1.135 274 R CA 1.528 57.654 56.100 0.043 0.000 0.967 274 R CB -0.005 30.312 30.300 0.029 0.000 0.861 274 R HN 0.429 nan 8.270 nan 0.000 0.442 275 Q N -0.128 119.655 119.800 -0.029 0.000 2.119 275 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 275 Q C 2.227 178.211 176.000 -0.026 0.000 0.972 275 Q CA 1.237 57.020 55.803 -0.032 0.000 0.847 275 Q CB -0.327 28.376 28.738 -0.059 0.000 0.903 275 Q HN 0.250 nan 8.270 nan 0.000 0.433 276 V N 0.856 120.754 119.914 -0.026 0.000 2.307 276 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 276 V C 2.420 178.512 176.094 -0.004 0.000 1.045 276 V CA 1.881 64.166 62.300 -0.026 0.000 1.024 276 V CB -0.771 31.032 31.823 -0.033 0.000 0.651 276 V HN 0.495 nan 8.190 nan 0.000 0.449 277 H N -0.028 119.015 119.070 -0.045 0.000 2.456 277 H HA -0.170 4.386 4.556 -0.000 0.000 0.296 277 H C 1.960 177.283 175.328 -0.009 0.000 1.079 277 H CA 1.588 57.620 56.048 -0.026 0.000 1.322 277 H CB 0.066 29.836 29.762 0.012 0.000 1.388 277 H HN 0.403 nan 8.280 nan 0.000 0.538 278 D N 0.736 121.092 120.400 -0.073 0.000 2.221 278 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 278 D C 1.969 178.196 176.300 -0.123 0.000 0.982 278 D CA 0.914 54.854 54.000 -0.099 0.000 0.857 278 D CB -0.166 40.616 40.800 -0.030 0.000 0.934 278 D HN 0.635 nan 8.370 nan 0.000 0.475 279 E N -0.079 120.053 120.200 -0.112 0.000 2.150 279 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 279 E C 2.185 178.715 176.600 -0.117 0.000 0.985 279 E CA 0.333 56.676 56.400 -0.095 0.000 0.814 279 E CB 0.248 29.897 29.700 -0.084 0.000 0.752 279 E HN 0.116 nan 8.360 nan 0.000 0.466 280 V N 1.471 121.262 119.914 -0.204 0.000 2.307 280 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 280 V C 2.294 178.341 176.094 -0.079 0.000 1.045 280 V CA 1.429 63.615 62.300 -0.189 0.000 1.024 280 V CB -0.413 31.213 31.823 -0.328 0.000 0.651 280 V HN 0.261 nan 8.190 nan 0.000 0.449 281 L N -0.129 120.969 121.223 -0.208 0.000 2.079 281 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 281 L C 2.230 179.084 176.870 -0.027 0.000 1.081 281 L CA 1.496 56.275 54.840 -0.103 0.000 0.752 281 L CB -0.706 41.272 42.059 -0.136 0.000 0.896 281 L HN 0.336 nan 8.230 nan 0.000 0.433 282 D N -0.799 119.580 120.400 -0.034 0.000 2.310 282 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 282 D C 2.084 178.394 176.300 0.017 0.000 0.965 282 D CA 1.570 55.564 54.000 -0.010 0.000 0.879 282 D CB 0.007 40.797 40.800 -0.016 0.000 0.921 282 D HN 0.416 nan 8.370 nan 0.000 0.510 283 T N -2.344 112.238 114.554 0.046 0.000 3.107 283 T HA 0.139 4.489 4.350 -0.000 0.000 0.249 283 T C 0.980 175.719 174.700 0.065 0.000 1.096 283 T CA -0.199 61.945 62.100 0.072 0.000 1.012 283 T CB 0.003 68.951 68.868 0.133 0.000 0.977 283 T HN -0.037 nan 8.240 nan 0.000 0.527 284 L N 1.363 122.623 121.223 0.063 0.000 2.312 284 L HA 0.393 4.733 4.340 -0.000 0.000 0.281 284 L C 1.347 178.245 176.870 0.047 0.000 1.070 284 L CA -0.790 54.086 54.840 0.060 0.000 0.805 284 L CB 1.604 43.706 42.059 0.070 0.000 1.174 284 L HN -0.088 nan 8.230 nan 0.000 0.434 285 V N 2.518 122.470 119.914 0.063 0.000 2.379 285 V HA -0.103 4.017 4.120 -0.000 0.000 0.243 285 V C -0.157 176.017 176.094 0.134 0.000 1.035 285 V CA 1.111 63.459 62.300 0.080 0.000 1.035 285 V CB -0.144 31.726 31.823 0.079 0.000 0.673 285 V HN 0.627 nan 8.190 nan 0.000 0.457 286 Y N -0.634 119.674 120.300 0.013 0.000 2.477 286 Y HA 0.647 5.197 4.550 -0.000 0.000 0.347 286 Y C 0.124 176.034 175.900 0.016 0.000 0.981 286 Y CA -0.311 57.793 58.100 0.008 0.000 1.033 286 Y CB 1.496 39.956 38.460 -0.001 0.000 1.245 286 Y HN 0.359 nan 8.280 nan 0.000 0.455 287 G N 4.651 112.830 108.800 -1.036 0.000 2.566 287 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.599 287 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.599 287 G C -3.086 171.584 174.900 -0.384 0.000 1.292 287 G CA -0.843 43.798 45.100 -0.766 0.000 0.922 287 G HN 0.616 nan 8.290 nan 0.000 0.514 288 P HA 0.415 nan 4.420 nan 0.000 0.276 288 P C -1.324 175.891 177.300 -0.141 0.000 1.235 288 P CA 0.116 62.997 63.100 -0.366 0.000 0.772 288 P CB 0.842 32.488 31.700 -0.091 0.000 0.871 289 Y N 3.837 124.007 120.300 -0.216 0.000 2.328 289 Y HA 0.510 5.059 4.550 -0.000 0.000 0.336 289 Y C -0.525 175.443 175.900 0.113 0.000 0.960 289 Y CA -0.928 57.154 58.100 -0.030 0.000 1.134 289 Y CB 0.998 39.449 38.460 -0.016 0.000 1.166 289 Y HN 0.223 nan 8.280 nan 0.000 0.464 290 I N 7.524 127.932 120.570 -0.270 0.000 2.410 290 I HA 0.470 4.640 4.170 -0.000 0.000 0.286 290 I C -0.586 175.387 176.117 -0.240 0.000 1.009 290 I CA -0.841 60.395 61.300 -0.106 0.000 1.111 290 I CB 1.446 39.430 38.000 -0.026 0.000 1.262 290 I HN 0.516 nan 8.210 nan 0.000 0.443 291 R N 6.123 126.604 120.500 -0.030 0.000 2.428 291 R HA 0.595 4.935 4.340 -0.000 0.000 0.294 291 R C -0.775 175.524 176.300 -0.002 0.000 1.000 291 R CA -0.859 55.221 56.100 -0.033 0.000 0.960 291 R CB 1.734 32.057 30.300 0.039 0.000 1.076 291 R HN 0.423 nan 8.270 nan 0.000 0.475 292 I N 4.902 125.450 120.570 -0.037 0.000 2.312 292 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 292 I C -0.060 176.056 176.117 -0.002 0.000 1.008 292 I CA -0.320 60.969 61.300 -0.018 0.000 1.226 292 I CB 0.594 38.572 38.000 -0.037 0.000 1.371 292 I HN 0.442 nan 8.210 nan 0.000 0.468 293 L N 5.578 126.808 121.223 0.012 0.000 2.342 293 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 293 L C 0.023 176.952 176.870 0.098 0.000 1.008 293 L CA -0.788 54.075 54.840 0.038 0.000 0.818 293 L CB 2.065 44.108 42.059 -0.026 0.000 1.296 293 L HN 0.464 nan 8.230 nan 0.000 0.427 294 N N 3.359 122.130 118.700 0.120 0.000 2.444 294 N HA 0.322 5.062 4.740 -0.000 0.000 0.262 294 N C -2.637 172.930 175.510 0.095 0.000 0.974 294 N CA -2.071 51.042 53.050 0.105 0.000 0.933 294 N CB 1.707 40.245 38.487 0.086 0.000 1.137 294 N HN 0.222 nan 8.380 nan 0.000 0.498 295 P HA 0.152 nan 4.420 nan 0.000 0.273 295 P C 0.222 177.476 177.300 -0.076 0.000 1.428 295 P CA 0.009 63.005 63.100 -0.174 0.000 0.995 295 P CB 0.457 32.072 31.700 -0.142 0.000 1.286 296 M N 1.959 121.536 119.600 -0.038 0.000 2.553 296 M HA 0.191 4.671 4.480 -0.000 0.000 0.255 296 M C 1.013 177.387 176.300 0.123 0.000 1.181 296 M CA 1.268 56.608 55.300 0.065 0.000 1.210 296 M CB 0.010 32.663 32.600 0.089 0.000 1.280 296 M HN 0.181 nan 8.290 nan 0.000 0.495 297 M N 1.755 121.421 119.600 0.109 0.000 2.129 297 M HA 0.244 4.724 4.480 -0.000 0.000 0.348 297 M C -0.724 175.672 176.300 0.160 0.000 1.116 297 M CA -0.092 55.334 55.300 0.210 0.000 1.022 297 M CB 1.222 33.985 32.600 0.272 0.000 1.599 297 M HN 0.144 nan 8.290 nan 0.000 0.449 298 E N 1.663 121.862 120.200 -0.001 0.000 2.412 298 E HA 0.668 5.018 4.350 -0.000 0.000 0.279 298 E C -0.973 175.074 176.600 -0.923 0.000 0.984 298 E CA -1.315 54.703 56.400 -0.637 0.000 0.788 298 E CB 1.723 31.227 29.700 -0.327 0.000 1.277 298 E HN 0.700 nan 8.360 nan 0.000 0.455 299 G N 0.873 108.704 108.800 -1.615 0.000 2.955 299 G HA2 0.302 4.262 3.960 -0.000 0.000 0.336 299 G HA3 0.302 4.262 3.960 -0.000 0.000 0.336 299 G C 0.658 174.923 174.900 -1.058 0.000 1.264 299 G CA -0.063 44.343 45.100 -1.156 0.000 1.096 299 G HN 0.570 nan 8.290 nan 0.000 0.486 300 T N 0.009 114.217 114.554 -0.575 0.000 2.929 300 T HA -0.174 4.176 4.350 -0.000 0.000 0.271 300 T C 2.000 176.425 174.700 -0.458 0.000 1.085 300 T CA 1.290 63.123 62.100 -0.445 0.000 1.125 300 T CB -0.546 68.151 68.868 -0.285 0.000 0.874 300 T HN 0.531 nan 8.240 nan 0.000 0.494 301 F N 1.285 121.152 119.950 -0.138 0.000 2.449 301 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 301 F C 2.300 178.024 175.800 -0.126 0.000 1.092 301 F CA -0.476 57.450 58.000 -0.122 0.000 1.446 301 F CB -1.457 37.520 39.000 -0.038 0.000 1.084 301 F HN 0.355 nan 8.300 nan 0.000 0.567 302 W N 2.316 123.321 121.300 -0.491 0.000 2.374 302 W HA -0.130 4.530 4.660 -0.000 0.000 0.288 302 W C 1.439 177.756 176.519 -0.337 0.000 1.218 302 W CA 1.149 58.214 57.345 -0.467 0.000 1.245 302 W CB -1.125 27.814 29.460 -0.868 0.000 1.126 302 W HN 0.096 nan 8.180 nan 0.000 0.545 303 R N 0.907 120.775 120.500 -1.053 0.000 2.189 303 R HA -0.050 4.290 4.340 -0.000 0.000 0.218 303 R C 2.203 178.248 176.300 -0.426 0.000 1.074 303 R CA 1.636 57.141 56.100 -0.993 0.000 0.991 303 R CB -0.285 29.354 30.300 -1.103 0.000 0.883 303 R HN 0.300 nan 8.270 nan 0.000 0.457 304 E N -0.306 119.748 120.200 -0.244 0.000 2.072 304 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 304 E C 1.439 178.025 176.600 -0.023 0.000 0.985 304 E CA 1.170 57.513 56.400 -0.096 0.000 0.801 304 E CB -0.139 29.557 29.700 -0.007 0.000 0.750 304 E HN 0.329 nan 8.360 nan 0.000 0.452 305 Y N 1.378 121.636 120.300 -0.071 0.000 2.145 305 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 305 Y C 2.202 178.078 175.900 -0.040 0.000 1.145 305 Y CA 1.262 59.350 58.100 -0.020 0.000 1.148 305 Y CB -0.246 38.236 38.460 0.035 0.000 0.981 305 Y HN 0.034 nan 8.280 nan 0.000 0.507 306 L N 1.083 122.308 121.223 0.005 0.000 2.013 306 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 306 L C 1.487 178.248 176.870 -0.182 0.000 1.073 306 L CA 2.171 56.963 54.840 -0.081 0.000 0.753 306 L CB -0.846 41.152 42.059 -0.102 0.000 0.890 306 L HN 0.249 nan 8.230 nan 0.000 0.432 307 N N -0.357 118.228 118.700 -0.191 0.000 2.322 307 N HA 0.096 4.836 4.740 -0.000 0.000 0.194 307 N C -0.078 175.340 175.510 -0.153 0.000 1.126 307 N CA 0.255 53.202 53.050 -0.171 0.000 0.845 307 N CB 0.431 38.811 38.487 -0.178 0.000 0.976 307 N HN 0.546 nan 8.380 nan 0.000 0.475 308 E N 0.000 120.093 120.200 -0.179 0.000 2.725 308 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 308 E CA 0.000 56.295 56.400 -0.174 0.000 0.976 308 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440