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 1g6r_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE CEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTCVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRCWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTCH VYHQGLPEPL TLRW 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.567 174.900 -0.556 0.000 0.946 1 G CA 0.000 44.959 45.100 -0.234 0.000 0.502 2 P HA 0.163 nan 4.420 nan 0.000 0.265 2 P C -0.807 176.182 177.300 -0.518 0.000 1.187 2 P CA 0.491 63.372 63.100 -0.364 0.000 0.766 2 P CB 0.695 32.303 31.700 -0.154 0.000 0.820 3 H N -0.332 118.748 119.070 0.015 0.000 2.960 3 H HA 0.686 5.242 4.556 0.000 0.000 0.303 3 H C 0.080 175.438 175.328 0.051 0.000 1.412 3 H CA -0.552 55.513 56.048 0.028 0.000 1.227 3 H CB 1.867 31.640 29.762 0.018 0.000 1.912 3 H HN 0.598 nan 8.280 nan 0.000 0.583 4 S N 0.175 116.010 115.700 0.226 0.000 2.595 4 S HA 0.458 4.928 4.470 0.000 0.000 0.270 4 S C -1.937 172.761 174.600 0.163 0.000 1.145 4 S CA -0.900 57.410 58.200 0.184 0.000 0.825 4 S CB 1.828 65.155 63.200 0.211 0.000 1.107 4 S HN 0.393 nan 8.310 nan 0.000 0.461 5 L N 1.448 122.776 121.223 0.174 0.000 2.372 5 L HA 0.685 5.025 4.340 0.000 0.000 0.273 5 L C -0.570 176.384 176.870 0.140 0.000 0.989 5 L CA -0.215 54.712 54.840 0.144 0.000 0.841 5 L CB 1.338 43.528 42.059 0.218 0.000 1.225 5 L HN 0.858 nan 8.230 nan 0.000 0.414 6 R N 3.785 124.316 120.500 0.051 0.000 2.873 6 R HA 0.563 4.903 4.340 0.000 0.000 0.264 6 R C -1.579 174.622 176.300 -0.165 0.000 1.026 6 R CA -0.868 55.207 56.100 -0.042 0.000 1.002 6 R CB 1.946 32.128 30.300 -0.197 0.000 1.174 6 R HN 0.476 nan 8.270 nan 0.000 0.488 7 Y N 0.618 120.899 120.300 -0.033 0.000 2.322 7 Y HA 0.326 4.876 4.550 0.000 0.000 0.324 7 Y C -0.928 174.882 175.900 -0.150 0.000 1.027 7 Y CA -0.619 57.542 58.100 0.102 0.000 1.179 7 Y CB 1.354 39.947 38.460 0.223 0.000 1.136 7 Y HN 0.403 nan 8.280 nan 0.000 0.449 8 F N 3.709 123.864 119.950 0.343 0.000 2.350 8 F HA 0.465 4.992 4.527 0.000 0.000 0.365 8 F C 0.005 175.854 175.800 0.081 0.000 1.122 8 F CA -0.824 57.281 58.000 0.175 0.000 1.139 8 F CB 0.472 39.563 39.000 0.151 0.000 1.220 8 F HN 0.075 nan 8.300 nan 0.000 0.499 9 V N 2.222 122.184 119.914 0.080 0.000 2.716 9 V HA 0.747 4.867 4.120 0.000 0.000 0.304 9 V C 0.065 176.010 176.094 -0.248 0.000 1.053 9 V CA -0.468 61.734 62.300 -0.163 0.000 0.984 9 V CB 1.986 33.670 31.823 -0.230 0.000 1.021 9 V HN 0.771 nan 8.190 nan 0.000 0.467 10 T N 1.816 116.116 114.554 -0.424 0.000 3.087 10 T HA 0.685 5.035 4.350 0.000 0.000 0.351 10 T C -1.580 172.961 174.700 -0.264 0.000 1.520 10 T CA 0.187 62.118 62.100 -0.282 0.000 1.111 10 T CB 1.416 70.199 68.868 -0.142 0.000 1.353 10 T HN 1.439 nan 8.240 nan 0.000 0.481 11 A N 3.046 125.812 122.820 -0.090 0.000 2.456 11 A HA 0.756 5.076 4.320 0.000 0.000 0.288 11 A C -1.091 176.542 177.584 0.082 0.000 1.042 11 A CA -0.582 51.499 52.037 0.074 0.000 0.738 11 A CB 1.678 20.825 19.000 0.244 0.000 1.266 11 A HN 1.432 nan 8.150 nan 0.000 0.407 12 V N 3.589 123.545 119.914 0.071 0.000 2.448 12 V HA 0.713 4.833 4.120 0.000 0.000 0.295 12 V C 0.398 176.540 176.094 0.080 0.000 1.025 12 V CA 0.118 62.456 62.300 0.062 0.000 0.859 12 V CB 1.744 33.574 31.823 0.011 0.000 0.988 12 V HN 1.519 nan 8.190 nan 0.000 0.431 13 S N 6.531 122.296 115.700 0.109 0.000 2.572 13 S HA 0.434 4.904 4.470 0.000 0.000 0.279 13 S C 0.104 174.743 174.600 0.065 0.000 1.341 13 S CA -0.368 57.898 58.200 0.109 0.000 1.043 13 S CB 0.588 63.886 63.200 0.164 0.000 0.887 13 S HN 0.831 nan 8.310 nan 0.000 0.516 14 R N 1.770 122.304 120.500 0.056 0.000 2.748 14 R HA 0.284 4.624 4.340 0.000 0.000 0.283 14 R C -2.677 173.642 176.300 0.033 0.000 1.507 14 R CA -1.779 54.340 56.100 0.032 0.000 1.666 14 R CB 0.876 31.191 30.300 0.025 0.000 1.237 14 R HN 0.598 nan 8.270 nan 0.000 0.633 15 P HA -0.053 nan 4.420 nan 0.000 0.258 15 P C 0.704 178.018 177.300 0.022 0.000 1.214 15 P CA 1.307 64.430 63.100 0.038 0.000 0.872 15 P CB 0.899 32.628 31.700 0.049 0.000 0.890 16 G N 3.732 112.545 108.800 0.020 0.000 2.604 16 G HA2 -0.233 3.727 3.960 0.000 0.000 0.205 16 G HA3 -0.233 3.727 3.960 0.000 0.000 0.205 16 G C 0.323 175.229 174.900 0.010 0.000 1.186 16 G CA -0.286 44.822 45.100 0.013 0.000 0.753 16 G HN 0.458 nan 8.290 nan 0.000 0.526 17 L N 2.885 124.114 121.223 0.009 0.000 2.873 17 L HA 0.503 4.843 4.340 0.000 0.000 0.236 17 L C 1.540 178.416 176.870 0.011 0.000 1.375 17 L CA 0.241 55.084 54.840 0.006 0.000 1.239 17 L CB -0.771 41.288 42.059 -0.001 0.000 1.603 17 L HN 1.179 nan 8.230 nan 0.000 0.430 18 G N 0.311 109.120 108.800 0.015 0.000 2.806 18 G HA2 -0.231 3.729 3.960 0.000 0.000 0.236 18 G HA3 -0.231 3.729 3.960 0.000 0.000 0.236 18 G C -0.121 174.796 174.900 0.029 0.000 1.387 18 G CA -0.885 44.227 45.100 0.019 0.000 0.884 18 G HN 0.427 nan 8.290 nan 0.000 0.560 19 E N 1.488 121.707 120.200 0.033 0.000 2.614 19 E HA 0.138 4.488 4.350 0.000 0.000 0.245 19 E C -1.609 175.024 176.600 0.055 0.000 1.039 19 E CA -0.406 56.021 56.400 0.045 0.000 0.948 19 E CB -0.136 29.592 29.700 0.047 0.000 0.937 19 E HN 0.271 nan 8.360 nan 0.000 0.498 20 P HA -0.144 nan 4.420 nan 0.000 0.268 20 P C 0.178 177.532 177.300 0.091 0.000 1.171 20 P CA 0.596 63.742 63.100 0.076 0.000 0.761 20 P CB 0.436 32.196 31.700 0.101 0.000 0.786 21 R N 2.250 122.791 120.500 0.068 0.000 2.389 21 R HA 0.258 4.598 4.340 0.000 0.000 0.295 21 R C -0.887 175.484 176.300 0.119 0.000 1.075 21 R CA -0.154 55.981 56.100 0.059 0.000 1.005 21 R CB 0.074 30.372 30.300 -0.003 0.000 0.987 21 R HN 0.490 nan 8.270 nan 0.000 0.452 22 Y N 4.789 125.090 120.300 0.001 0.000 2.425 22 Y HA 0.459 5.009 4.550 0.000 0.000 0.344 22 Y C -1.211 174.700 175.900 0.018 0.000 0.969 22 Y CA -0.863 57.254 58.100 0.029 0.000 1.052 22 Y CB 1.541 40.076 38.460 0.125 0.000 1.215 22 Y HN 0.500 nan 8.280 nan 0.000 0.451 23 M N 4.781 123.978 119.600 -0.671 0.000 2.501 23 M HA 0.411 4.891 4.480 0.000 0.000 0.293 23 M C -1.579 174.434 176.300 -0.477 0.000 1.192 23 M CA -0.674 54.360 55.300 -0.444 0.000 0.886 23 M CB 2.893 35.337 32.600 -0.260 0.000 1.710 23 M HN 0.631 nan 8.290 nan 0.000 0.457 24 E N 1.934 122.041 120.200 -0.155 0.000 2.216 24 E HA 0.573 4.923 4.350 0.000 0.000 0.260 24 E C -1.602 174.994 176.600 -0.007 0.000 0.880 24 E CA -0.593 55.805 56.400 -0.004 0.000 0.765 24 E CB 2.777 32.614 29.700 0.228 0.000 1.174 24 E HN 0.348 nan 8.360 nan 0.000 0.417 25 V N 2.197 122.209 119.914 0.163 0.000 2.525 25 V HA 0.534 4.654 4.120 0.000 0.000 0.299 25 V C 0.408 176.720 176.094 0.363 0.000 1.034 25 V CA -0.873 61.510 62.300 0.137 0.000 0.863 25 V CB 1.757 33.653 31.823 0.122 0.000 0.999 25 V HN 0.731 nan 8.190 nan 0.000 0.423 26 G N 2.750 111.683 108.800 0.221 0.000 2.462 26 G HA2 0.682 4.642 3.960 0.000 0.000 0.319 26 G HA3 0.682 4.642 3.960 0.000 0.000 0.319 26 G C -1.723 173.439 174.900 0.437 0.000 1.171 26 G CA -0.377 44.888 45.100 0.275 0.000 0.920 26 G HN 0.498 nan 8.290 nan 0.000 0.499 27 Y N -0.970 119.515 120.300 0.307 0.000 2.441 27 Y HA 0.400 4.951 4.550 0.000 0.000 0.334 27 Y C -0.411 175.410 175.900 -0.132 0.000 1.061 27 Y CA -0.730 57.471 58.100 0.168 0.000 1.032 27 Y CB 2.690 41.314 38.460 0.273 0.000 1.266 27 Y HN 0.367 nan 8.280 nan 0.000 0.441 28 V N 3.945 123.793 119.914 -0.110 0.000 2.334 28 V HA 0.267 4.387 4.120 0.000 0.000 0.281 28 V C -0.638 175.494 176.094 0.063 0.000 1.016 28 V CA -0.950 61.284 62.300 -0.110 0.000 0.832 28 V CB 1.112 32.781 31.823 -0.258 0.000 0.999 28 V HN 0.926 nan 8.190 nan 0.000 0.439 29 D N 4.127 124.590 120.400 0.106 0.000 2.705 29 D HA -0.160 4.480 4.640 0.000 0.000 0.240 29 D C 0.419 176.805 176.300 0.143 0.000 1.137 29 D CA 1.101 55.173 54.000 0.120 0.000 0.677 29 D CB -0.599 40.258 40.800 0.095 0.000 1.049 29 D HN 0.971 nan 8.370 nan 0.000 0.427 30 D N -2.136 118.372 120.400 0.180 0.000 2.860 30 D HA -0.202 4.438 4.640 0.000 0.000 0.229 30 D C -0.145 176.388 176.300 0.387 0.000 1.169 30 D CA 1.314 55.426 54.000 0.186 0.000 0.737 30 D CB -2.016 38.808 40.800 0.040 0.000 1.080 30 D HN 0.345 nan 8.370 nan 0.000 0.424 31 T N 0.739 115.548 114.554 0.425 0.000 2.947 31 T HA 0.228 4.578 4.350 0.000 0.000 0.337 31 T C 0.343 175.231 174.700 0.313 0.000 1.139 31 T CA -0.579 61.750 62.100 0.381 0.000 0.992 31 T CB 1.299 70.351 68.868 0.306 0.000 1.043 31 T HN 0.148 nan 8.240 nan 0.000 0.498 32 E N 2.750 123.017 120.200 0.113 0.000 2.568 32 E HA -0.008 4.342 4.350 0.000 0.000 0.262 32 E C 0.102 176.746 176.600 0.074 0.000 0.961 32 E CA 0.420 56.594 56.400 -0.376 0.000 0.945 32 E CB 0.295 29.692 29.700 -0.504 0.000 0.924 32 E HN 0.788 nan 8.360 nan 0.000 0.467 33 F N 2.543 122.331 119.950 -0.271 0.000 2.912 33 F HA 0.274 4.801 4.527 0.000 0.000 0.357 33 F C -0.552 175.076 175.800 -0.287 0.000 1.003 33 F CA -0.498 57.326 58.000 -0.294 0.000 1.132 33 F CB 0.786 39.601 39.000 -0.309 0.000 1.055 33 F HN 0.183 nan 8.300 nan 0.000 0.572 34 V N 0.790 120.272 119.914 -0.719 0.000 3.000 34 V HA 0.800 4.920 4.120 0.000 0.000 0.300 34 V C -1.053 174.792 176.094 -0.416 0.000 1.251 34 V CA -0.941 61.015 62.300 -0.573 0.000 0.972 34 V CB 1.777 33.172 31.823 -0.713 0.000 1.065 34 V HN 0.653 nan 8.190 nan 0.000 0.431 35 R N 3.247 123.520 120.500 -0.379 0.000 2.752 35 R HA 0.872 5.212 4.340 0.000 0.000 0.271 35 R C -2.291 173.727 176.300 -0.470 0.000 1.026 35 R CA -0.730 55.108 56.100 -0.437 0.000 0.901 35 R CB 2.139 32.272 30.300 -0.280 0.000 1.243 35 R HN 1.158 nan 8.270 nan 0.000 0.463 36 F N 1.192 120.786 119.950 -0.593 0.000 2.578 36 F HA 0.538 5.065 4.527 0.000 0.000 0.311 36 F C -1.838 173.849 175.800 -0.189 0.000 1.094 36 F CA -0.792 56.996 58.000 -0.354 0.000 0.923 36 F CB 2.482 41.315 39.000 -0.279 0.000 1.230 36 F HN 0.767 nan 8.300 nan 0.000 0.450 37 D N 2.434 122.196 120.400 -1.064 0.000 2.686 37 D HA 0.222 4.862 4.640 0.000 0.000 0.249 37 D C 0.394 176.164 176.300 -0.883 0.000 1.260 37 D CA 0.003 53.539 54.000 -0.773 0.000 0.910 37 D CB 1.920 42.478 40.800 -0.402 0.000 1.323 37 D HN 0.495 nan 8.370 nan 0.000 0.561 38 S N 2.440 117.767 115.700 -0.622 0.000 2.440 38 S HA -0.186 4.284 4.470 0.000 0.000 0.238 38 S C 0.704 175.203 174.600 -0.168 0.000 1.010 38 S CA 0.921 58.959 58.200 -0.271 0.000 0.972 38 S CB -0.083 63.143 63.200 0.043 0.000 0.774 38 S HN 0.459 nan 8.310 nan 0.000 0.501 39 D N 1.465 121.757 120.400 -0.181 0.000 2.525 39 D HA 0.634 5.274 4.640 0.000 0.000 0.229 39 D C 0.513 176.739 176.300 -0.123 0.000 1.202 39 D CA 0.167 54.097 54.000 -0.115 0.000 0.828 39 D CB 0.628 41.376 40.800 -0.087 0.000 1.008 39 D HN 0.558 nan 8.370 nan 0.000 0.493 40 A N 0.379 123.104 122.820 -0.159 0.000 2.450 40 A HA 0.379 4.699 4.320 0.000 0.000 0.281 40 A C 1.630 179.162 177.584 -0.086 0.000 1.372 40 A CA -0.333 51.625 52.037 -0.132 0.000 0.886 40 A CB 0.453 19.352 19.000 -0.167 0.000 1.462 40 A HN 0.172 nan 8.150 nan 0.000 0.514 41 E N 0.334 120.489 120.200 -0.074 0.000 2.035 41 E HA -0.229 4.121 4.350 0.000 0.000 0.204 41 E C -0.028 176.553 176.600 -0.032 0.000 1.025 41 E CA 1.580 57.950 56.400 -0.050 0.000 0.835 41 E CB -0.504 29.166 29.700 -0.050 0.000 0.764 41 E HN 0.672 nan 8.360 nan 0.000 0.457 42 N N 1.036 119.721 118.700 -0.024 0.000 2.640 42 N HA 0.269 5.009 4.740 0.000 0.000 0.262 42 N C -3.011 172.521 175.510 0.038 0.000 1.174 42 N CA -1.670 51.387 53.050 0.012 0.000 0.791 42 N CB 1.354 39.852 38.487 0.020 0.000 1.279 42 N HN -0.130 nan 8.380 nan 0.000 0.535 43 P HA -0.102 nan 4.420 nan 0.000 0.257 43 P C -0.363 177.178 177.300 0.401 0.000 1.144 43 P CA 0.863 64.003 63.100 0.067 0.000 0.761 43 P CB 0.308 32.079 31.700 0.118 0.000 0.734 44 R N 2.669 123.448 120.500 0.464 0.000 2.687 44 R HA 0.246 4.586 4.340 0.000 0.000 0.265 44 R C -1.270 175.373 176.300 0.570 0.000 1.048 44 R CA -0.825 55.580 56.100 0.509 0.000 0.884 44 R CB 0.875 31.301 30.300 0.210 0.000 1.258 44 R HN 0.231 nan 8.270 nan 0.000 0.469 45 Y N 1.557 122.076 120.300 0.366 0.000 2.465 45 Y HA 0.116 4.666 4.550 0.000 0.000 0.331 45 Y C 0.234 176.185 175.900 0.086 0.000 1.102 45 Y CA 0.903 59.207 58.100 0.340 0.000 1.358 45 Y CB 0.798 39.494 38.460 0.393 0.000 1.213 45 Y HN 0.473 nan 8.280 nan 0.000 0.525 46 E N 6.178 126.310 120.200 -0.114 0.000 2.288 46 E HA 0.427 4.777 4.350 0.000 0.000 0.268 46 E C -2.763 173.529 176.600 -0.513 0.000 0.885 46 E CA -2.755 53.323 56.400 -0.537 0.000 0.767 46 E CB 1.724 31.207 29.700 -0.362 0.000 1.220 46 E HN 0.212 nan 8.360 nan 0.000 0.427 47 P HA 0.087 nan 4.420 nan 0.000 0.276 47 P C -0.385 176.743 177.300 -0.286 0.000 1.253 47 P CA -0.179 62.730 63.100 -0.319 0.000 0.766 47 P CB 1.218 32.769 31.700 -0.248 0.000 0.845 48 R N 3.370 123.707 120.500 -0.273 0.000 2.033 48 R HA 0.172 4.512 4.340 0.000 0.000 0.219 48 R C 0.996 177.167 176.300 -0.215 0.000 1.223 48 R CA 0.434 56.400 56.100 -0.223 0.000 0.971 48 R CB -1.390 28.786 30.300 -0.206 0.000 0.855 48 R HN 0.533 nan 8.270 nan 0.000 0.452 49 A N 1.972 124.633 122.820 -0.265 0.000 2.540 49 A HA 0.023 4.343 4.320 0.000 0.000 0.239 49 A C 1.279 178.601 177.584 -0.436 0.000 1.061 49 A CA 0.044 51.881 52.037 -0.332 0.000 0.758 49 A CB 0.288 18.949 19.000 -0.564 0.000 0.991 49 A HN 0.234 nan 8.150 nan 0.000 0.502 50 R N 2.027 122.403 120.500 -0.206 0.000 2.096 50 R HA -0.114 4.226 4.340 0.000 0.000 0.235 50 R C 1.758 178.018 176.300 -0.067 0.000 1.127 50 R CA 2.354 58.394 56.100 -0.100 0.000 0.968 50 R CB -0.292 30.021 30.300 0.021 0.000 0.861 50 R HN 0.979 nan 8.270 nan 0.000 0.440 51 W N -1.181 120.149 121.300 0.050 0.000 2.721 51 W HA -0.063 4.597 4.660 0.000 0.000 0.245 51 W C 0.678 177.241 176.519 0.073 0.000 1.276 51 W CA 0.058 57.438 57.345 0.057 0.000 1.342 51 W CB -0.723 28.770 29.460 0.056 0.000 1.135 51 W HN 0.043 nan 8.180 nan 0.000 0.654 52 M N 2.068 121.465 119.600 -0.338 0.000 2.476 52 M HA -0.121 4.359 4.480 0.000 0.000 0.262 52 M C 2.105 178.426 176.300 0.035 0.000 1.079 52 M CA 1.439 56.601 55.300 -0.230 0.000 1.104 52 M CB -0.866 31.532 32.600 -0.337 0.000 1.409 52 M HN 0.267 nan 8.290 nan 0.000 0.467 53 E N -0.691 119.539 120.200 0.050 0.000 2.273 53 E HA -0.242 4.108 4.350 0.000 0.000 0.198 53 E C 1.422 178.095 176.600 0.122 0.000 1.002 53 E CA 0.852 57.312 56.400 0.099 0.000 0.828 53 E CB -0.415 29.321 29.700 0.059 0.000 0.747 53 E HN 0.390 nan 8.360 nan 0.000 0.491 54 Q N 0.568 120.439 119.800 0.119 0.000 2.482 54 Q HA 0.045 4.386 4.340 0.000 0.000 0.209 54 Q C -0.074 175.972 176.000 0.076 0.000 0.961 54 Q CA 0.584 56.457 55.803 0.116 0.000 0.945 54 Q CB 0.314 29.146 28.738 0.157 0.000 1.012 54 Q HN 0.339 nan 8.270 nan 0.000 0.515 55 E N -0.464 119.743 120.200 0.011 0.000 2.242 55 E HA 0.420 4.770 4.350 0.000 0.000 0.275 55 E C -0.056 176.561 176.600 0.028 0.000 1.002 55 E CA -0.327 55.998 56.400 -0.126 0.000 0.841 55 E CB 1.473 30.747 29.700 -0.711 0.000 1.109 55 E HN 0.136 nan 8.360 nan 0.000 0.394 56 G N 1.811 110.647 108.800 0.060 0.000 2.537 56 G HA2 0.228 4.188 3.960 0.000 0.000 0.297 56 G HA3 0.228 4.188 3.960 0.000 0.000 0.297 56 G C -1.513 173.507 174.900 0.201 0.000 1.310 56 G CA -0.938 44.249 45.100 0.144 0.000 1.027 56 G HN 0.267 nan 8.290 nan 0.000 0.505 57 P HA -0.164 nan 4.420 nan 0.000 0.215 57 P C 1.090 178.516 177.300 0.211 0.000 1.157 57 P CA 1.649 64.922 63.100 0.290 0.000 0.874 57 P CB 0.187 32.001 31.700 0.191 0.000 0.790 58 E N -0.273 120.006 120.200 0.132 0.000 2.065 58 E HA -0.253 4.097 4.350 0.000 0.000 0.201 58 E C 2.239 178.856 176.600 0.028 0.000 1.016 58 E CA 1.295 57.742 56.400 0.078 0.000 0.818 58 E CB -1.840 27.902 29.700 0.069 0.000 0.749 58 E HN 0.313 nan 8.360 nan 0.000 0.453 59 Y N 0.106 120.327 120.300 -0.132 0.000 2.002 59 Y HA -0.361 4.189 4.550 0.000 0.000 0.268 59 Y C 2.016 177.688 175.900 -0.379 0.000 1.177 59 Y CA 2.184 60.081 58.100 -0.339 0.000 1.111 59 Y CB -0.624 37.462 38.460 -0.622 0.000 0.952 59 Y HN 0.102 nan 8.280 nan 0.000 0.491 60 W N 0.206 121.645 121.300 0.232 0.000 2.304 60 W HA -0.259 4.401 4.660 0.000 0.000 0.328 60 W C 2.626 179.135 176.519 -0.017 0.000 1.242 60 W CA 1.421 58.843 57.345 0.129 0.000 1.243 60 W CB -1.039 28.517 29.460 0.159 0.000 1.170 60 W HN 0.155 nan 8.180 nan 0.000 0.460 61 E N 0.976 121.314 120.200 0.231 0.000 2.136 61 E HA -0.331 4.019 4.350 0.000 0.000 0.202 61 E C 2.085 178.669 176.600 -0.028 0.000 1.019 61 E CA 2.374 58.832 56.400 0.096 0.000 0.819 61 E CB -0.350 29.396 29.700 0.076 0.000 0.739 61 E HN 0.207 nan 8.360 nan 0.000 0.458 62 R N 0.095 120.531 120.500 -0.107 0.000 2.096 62 R HA -0.192 4.148 4.340 0.000 0.000 0.229 62 R C 2.203 178.311 176.300 -0.321 0.000 1.134 62 R CA 1.947 57.922 56.100 -0.208 0.000 0.917 62 R CB -0.347 29.795 30.300 -0.263 0.000 0.832 62 R HN 0.128 nan 8.270 nan 0.000 0.430 63 E N 0.115 120.008 120.200 -0.511 0.000 2.118 63 E HA -0.161 4.189 4.350 0.000 0.000 0.195 63 E C 2.044 178.277 176.600 -0.612 0.000 0.992 63 E CA 1.943 57.884 56.400 -0.765 0.000 0.804 63 E CB -0.549 28.437 29.700 -1.190 0.000 0.741 63 E HN 0.504 nan 8.360 nan 0.000 0.458 64 T N 1.929 116.321 114.554 -0.270 0.000 2.665 64 T HA -0.206 4.144 4.350 0.000 0.000 0.268 64 T C 1.928 176.502 174.700 -0.210 0.000 1.035 64 T CA 1.606 63.643 62.100 -0.106 0.000 1.151 64 T CB -0.206 68.710 68.868 0.079 0.000 0.862 64 T HN 0.290 nan 8.240 nan 0.000 0.438 65 Q N 0.610 120.312 119.800 -0.165 0.000 2.079 65 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 65 Q C 2.448 178.334 176.000 -0.189 0.000 0.974 65 Q CA 1.022 56.739 55.803 -0.143 0.000 0.840 65 Q CB -0.238 28.439 28.738 -0.102 0.000 0.898 65 Q HN 0.516 nan 8.270 nan 0.000 0.430 66 K N 1.222 121.477 120.400 -0.240 0.000 2.020 66 K HA -0.245 4.075 4.320 0.000 0.000 0.212 66 K C 2.113 178.579 176.600 -0.222 0.000 1.050 66 K CA 1.490 57.632 56.287 -0.242 0.000 0.929 66 K CB -0.277 32.023 32.500 -0.332 0.000 0.714 66 K HN 0.142 nan 8.250 nan 0.000 0.443 67 A N 1.994 124.632 122.820 -0.303 0.000 1.859 67 A HA -0.251 4.069 4.320 0.000 0.000 0.218 67 A C 2.003 179.426 177.584 -0.269 0.000 1.209 67 A CA 2.327 54.186 52.037 -0.297 0.000 0.639 67 A CB -0.726 17.755 19.000 -0.864 0.000 0.835 67 A HN 0.347 nan 8.150 nan 0.000 0.450 68 K N -0.623 119.592 120.400 -0.308 0.000 2.144 68 K HA -0.209 4.111 4.320 0.000 0.000 0.209 68 K C 2.017 178.546 176.600 -0.118 0.000 1.047 68 K CA 1.569 57.774 56.287 -0.137 0.000 0.927 68 K CB -1.252 31.198 32.500 -0.083 0.000 0.716 68 K HN 0.568 nan 8.250 nan 0.000 0.454 69 G N 1.763 110.485 108.800 -0.130 0.000 2.464 69 G HA2 -0.254 3.706 3.960 0.000 0.000 0.214 69 G HA3 -0.254 3.706 3.960 0.000 0.000 0.214 69 G C 1.391 176.211 174.900 -0.134 0.000 1.218 69 G CA 0.482 45.512 45.100 -0.116 0.000 0.794 69 G HN 0.269 nan 8.290 nan 0.000 0.542 70 N N 0.710 119.343 118.700 -0.111 0.000 2.132 70 N HA -0.144 4.596 4.740 0.000 0.000 0.191 70 N C 1.975 177.320 175.510 -0.276 0.000 1.015 70 N CA 1.318 54.340 53.050 -0.046 0.000 0.864 70 N CB -0.304 38.310 38.487 0.213 0.000 1.006 70 N HN 0.607 nan 8.380 nan 0.000 0.430 71 E N 0.799 120.663 120.200 -0.560 0.000 2.000 71 E HA -0.225 4.125 4.350 0.000 0.000 0.199 71 E C 1.661 178.075 176.600 -0.310 0.000 1.011 71 E CA 1.155 57.053 56.400 -0.837 0.000 0.836 71 E CB 0.093 29.617 29.700 -0.293 0.000 0.778 71 E HN 0.182 nan 8.360 nan 0.000 0.462 72 Q N 0.538 120.243 119.800 -0.158 0.000 2.118 72 Q HA -0.208 4.133 4.340 0.000 0.000 0.211 72 Q C 2.358 178.310 176.000 -0.081 0.000 0.998 72 Q CA 1.862 57.617 55.803 -0.081 0.000 0.872 72 Q CB -0.904 27.794 28.738 -0.066 0.000 0.925 72 Q HN 0.262 nan 8.270 nan 0.000 0.414 73 S N 0.808 116.430 115.700 -0.130 0.000 2.401 73 S HA -0.209 4.261 4.470 0.000 0.000 0.236 73 S C 1.836 176.327 174.600 -0.181 0.000 1.058 73 S CA 1.944 60.028 58.200 -0.193 0.000 1.151 73 S CB -0.823 62.192 63.200 -0.309 0.000 1.049 73 S HN 0.349 nan 8.310 nan 0.000 0.432 74 F N 1.522 121.443 119.950 -0.049 0.000 2.186 74 F HA 0.035 4.562 4.527 0.000 0.000 0.299 74 F C 2.630 178.442 175.800 0.020 0.000 1.090 74 F CA 0.973 58.996 58.000 0.038 0.000 1.307 74 F CB -0.437 38.643 39.000 0.132 0.000 1.019 74 F HN 0.052 nan 8.300 nan 0.000 0.489 75 R N 0.693 121.287 120.500 0.156 0.000 2.134 75 R HA -0.221 4.119 4.340 0.000 0.000 0.248 75 R C 1.971 178.309 176.300 0.062 0.000 1.143 75 R CA 2.322 58.481 56.100 0.099 0.000 0.957 75 R CB -0.666 29.663 30.300 0.048 0.000 0.867 75 R HN 0.212 nan 8.270 nan 0.000 0.441 76 V N 1.168 121.095 119.914 0.022 0.000 2.453 76 V HA -0.196 3.924 4.120 0.000 0.000 0.247 76 V C 1.858 177.940 176.094 -0.021 0.000 1.048 76 V CA 1.875 64.171 62.300 -0.006 0.000 1.049 76 V CB -0.551 31.254 31.823 -0.030 0.000 0.672 76 V HN 0.370 nan 8.190 nan 0.000 0.457 77 D N 0.511 120.906 120.400 -0.007 0.000 2.149 77 D HA -0.203 4.437 4.640 0.000 0.000 0.194 77 D C 2.120 178.369 176.300 -0.085 0.000 1.001 77 D CA 1.523 55.505 54.000 -0.031 0.000 0.849 77 D CB -0.183 40.668 40.800 0.085 0.000 0.939 77 D HN 0.367 nan 8.370 nan 0.000 0.449 78 L N 0.549 121.775 121.223 0.005 0.000 1.956 78 L HA -0.245 4.095 4.340 0.000 0.000 0.216 78 L C 2.735 179.560 176.870 -0.074 0.000 1.073 78 L CA 1.548 56.389 54.840 0.002 0.000 0.762 78 L CB -0.533 41.579 42.059 0.090 0.000 0.889 78 L HN -0.022 nan 8.230 nan 0.000 0.433 79 R N -0.384 120.090 120.500 -0.043 0.000 2.154 79 R HA -0.210 4.130 4.340 0.000 0.000 0.236 79 R C 2.212 178.438 176.300 -0.123 0.000 1.121 79 R CA 2.342 58.410 56.100 -0.053 0.000 0.915 79 R CB -1.371 28.912 30.300 -0.029 0.000 0.856 79 R HN 0.378 nan 8.270 nan 0.000 0.431 80 T N 2.073 116.527 114.554 -0.167 0.000 2.616 80 T HA -0.263 4.087 4.350 0.000 0.000 0.261 80 T C 1.920 176.299 174.700 -0.536 0.000 1.105 80 T CA 2.133 64.045 62.100 -0.313 0.000 1.159 80 T CB -0.570 68.064 68.868 -0.389 0.000 0.856 80 T HN 0.169 nan 8.240 nan 0.000 0.449 81 L N 0.458 121.334 121.223 -0.578 0.000 1.956 81 L HA -0.139 4.201 4.340 0.000 0.000 0.216 81 L C 2.669 179.391 176.870 -0.246 0.000 1.073 81 L CA 1.563 56.022 54.840 -0.634 0.000 0.762 81 L CB -0.960 40.591 42.059 -0.846 0.000 0.889 81 L HN 0.267 nan 8.230 nan 0.000 0.433 82 L N -0.106 121.025 121.223 -0.154 0.000 2.123 82 L HA -0.261 4.079 4.340 0.000 0.000 0.217 82 L C 2.612 179.497 176.870 0.025 0.000 1.081 82 L CA 1.620 56.436 54.840 -0.041 0.000 0.772 82 L CB -1.425 40.599 42.059 -0.058 0.000 0.890 82 L HN 0.446 nan 8.230 nan 0.000 0.437 83 G N -1.282 107.518 108.800 -0.000 0.000 2.404 83 G HA2 -0.222 3.738 3.960 0.000 0.000 0.214 83 G HA3 -0.222 3.738 3.960 0.000 0.000 0.214 83 G C 1.409 176.412 174.900 0.171 0.000 1.189 83 G CA 0.452 45.607 45.100 0.092 0.000 0.789 83 G HN 0.370 nan 8.290 nan 0.000 0.533 84 Y N -0.940 119.256 120.300 -0.174 0.000 2.274 84 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 84 Y C 2.330 178.089 175.900 -0.235 0.000 1.145 84 Y CA 0.586 58.524 58.100 -0.270 0.000 1.203 84 Y CB -0.041 38.136 38.460 -0.471 0.000 0.984 84 Y HN 0.172 nan 8.280 nan 0.000 0.533 85 Y N -0.484 119.888 120.300 0.120 0.000 2.466 85 Y HA 0.046 4.596 4.550 0.000 0.000 0.272 85 Y C 0.801 176.733 175.900 0.053 0.000 1.169 85 Y CA -0.550 57.593 58.100 0.071 0.000 1.285 85 Y CB -0.478 38.007 38.460 0.041 0.000 1.078 85 Y HN 0.129 nan 8.280 nan 0.000 0.523 86 N N 2.271 121.077 118.700 0.177 0.000 2.669 86 N HA -0.235 4.505 4.740 0.000 0.000 0.266 86 N C -0.804 174.774 175.510 0.113 0.000 1.024 86 N CA 0.602 53.722 53.050 0.117 0.000 0.766 86 N CB -0.598 37.947 38.487 0.097 0.000 0.898 86 N HN 0.529 nan 8.380 nan 0.000 0.548 87 Q N -0.072 119.788 119.800 0.100 0.000 2.204 87 Q HA 0.397 4.737 4.340 0.000 0.000 0.254 87 Q C 0.193 176.237 176.000 0.074 0.000 0.981 87 Q CA -0.763 55.090 55.803 0.084 0.000 0.897 87 Q CB 1.174 29.935 28.738 0.038 0.000 1.273 87 Q HN 0.509 nan 8.270 nan 0.000 0.464 88 S N 0.654 116.408 115.700 0.091 0.000 2.411 88 S HA 0.102 4.572 4.470 0.000 0.000 0.294 88 S C 0.695 175.357 174.600 0.104 0.000 1.115 88 S CA -0.726 57.522 58.200 0.081 0.000 1.071 88 S CB 1.321 64.562 63.200 0.069 0.000 0.967 88 S HN 0.699 nan 8.310 nan 0.000 0.488 89 K N 4.923 125.372 120.400 0.081 0.000 2.090 89 K HA -0.214 4.106 4.320 0.000 0.000 0.218 89 K C 1.920 178.586 176.600 0.110 0.000 1.055 89 K CA 2.432 58.773 56.287 0.091 0.000 0.941 89 K CB -1.518 31.018 32.500 0.061 0.000 0.722 89 K HN 0.841 nan 8.250 nan 0.000 0.458 90 G N -0.026 108.820 108.800 0.077 0.000 2.864 90 G HA2 -0.343 3.617 3.960 0.000 0.000 0.250 90 G HA3 -0.343 3.617 3.960 0.000 0.000 0.250 90 G C 0.973 175.905 174.900 0.052 0.000 1.154 90 G CA 1.764 46.898 45.100 0.056 0.000 0.755 90 G HN 0.782 nan 8.290 nan 0.000 0.697 91 G N -0.974 107.856 108.800 0.050 0.000 2.699 91 G HA2 0.377 4.337 3.960 0.000 0.000 0.246 91 G HA3 0.377 4.337 3.960 0.000 0.000 0.246 91 G C 0.159 175.018 174.900 -0.069 0.000 1.219 91 G CA 0.803 45.880 45.100 -0.039 0.000 0.866 91 G HN 0.913 nan 8.290 nan 0.000 0.572 92 S N -0.644 114.921 115.700 -0.225 0.000 2.565 92 S HA 0.663 5.133 4.470 0.000 0.000 0.290 92 S C -0.489 173.823 174.600 -0.480 0.000 1.150 92 S CA -0.720 57.373 58.200 -0.177 0.000 1.058 92 S CB 0.803 63.947 63.200 -0.093 0.000 1.032 92 S HN 0.667 nan 8.310 nan 0.000 0.510 93 H N 0.381 119.433 119.070 -0.029 0.000 2.906 93 H HA 0.715 5.271 4.556 0.000 0.000 0.337 93 H C -0.626 174.664 175.328 -0.063 0.000 1.257 93 H CA -0.587 55.393 56.048 -0.114 0.000 1.192 93 H CB 1.730 31.436 29.762 -0.092 0.000 1.912 93 H HN 0.609 nan 8.280 nan 0.000 0.573 94 T N 0.888 115.429 114.554 -0.021 0.000 2.916 94 T HA 0.599 4.949 4.350 0.000 0.000 0.305 94 T C -0.671 174.121 174.700 0.153 0.000 1.119 94 T CA -0.667 61.457 62.100 0.041 0.000 1.008 94 T CB 1.202 70.044 68.868 -0.044 0.000 1.129 94 T HN 0.353 nan 8.240 nan 0.000 0.480 95 I N 2.093 122.754 120.570 0.151 0.000 2.582 95 I HA 0.466 4.636 4.170 0.000 0.000 0.292 95 I C -0.637 175.467 176.117 -0.021 0.000 1.066 95 I CA -0.830 60.556 61.300 0.143 0.000 1.053 95 I CB 2.270 40.380 38.000 0.184 0.000 1.241 95 I HN 0.481 nan 8.210 nan 0.000 0.421 96 Q N 5.181 124.957 119.800 -0.040 0.000 2.389 96 Q HA 0.775 5.115 4.340 0.000 0.000 0.277 96 Q C -1.367 174.552 176.000 -0.135 0.000 1.082 96 Q CA -0.985 54.769 55.803 -0.082 0.000 0.810 96 Q CB 3.634 32.374 28.738 0.003 0.000 1.374 96 Q HN 0.531 nan 8.270 nan 0.000 0.422 97 V N -1.495 118.331 119.914 -0.146 0.000 2.888 97 V HA 0.628 4.748 4.120 0.000 0.000 0.309 97 V C -1.021 175.042 176.094 -0.053 0.000 1.114 97 V CA -0.996 61.214 62.300 -0.150 0.000 0.940 97 V CB 1.975 33.604 31.823 -0.323 0.000 1.021 97 V HN 0.657 nan 8.190 nan 0.000 0.426 98 I N 2.843 123.398 120.570 -0.025 0.000 2.328 98 I HA 0.585 4.755 4.170 0.000 0.000 0.287 98 I C 0.145 176.278 176.117 0.027 0.000 1.012 98 I CA 0.155 61.365 61.300 -0.151 0.000 1.195 98 I CB 0.918 38.830 38.000 -0.147 0.000 1.350 98 I HN 0.799 nan 8.210 nan 0.000 0.464 99 S N 3.972 119.704 115.700 0.054 0.000 2.500 99 S HA 0.952 5.422 4.470 0.000 0.000 0.301 99 S C 0.176 174.954 174.600 0.297 0.000 1.092 99 S CA -0.660 57.724 58.200 0.306 0.000 1.030 99 S CB 2.533 65.989 63.200 0.427 0.000 1.031 99 S HN 0.977 nan 8.310 nan 0.000 0.483 100 G N 0.267 109.337 108.800 0.450 0.000 2.328 100 G HA2 0.514 4.474 3.960 0.000 0.000 0.295 100 G HA3 0.514 4.474 3.960 0.000 0.000 0.295 100 G C -1.239 173.962 174.900 0.502 0.000 1.413 100 G CA -0.142 45.236 45.100 0.463 0.000 0.817 100 G HN 1.365 nan 8.290 nan 0.000 0.546 101 C N -1.100 118.396 119.300 0.327 0.000 3.086 101 C HA 0.914 5.374 4.460 0.000 0.000 0.311 101 C C -0.811 174.212 174.990 0.055 0.000 1.260 101 C CA -0.984 58.071 59.018 0.061 0.000 1.426 101 C CB 1.369 29.120 27.740 0.018 0.000 1.826 101 C HN 0.952 nan 8.230 nan 0.000 0.474 102 E N 1.110 121.264 120.200 -0.076 0.000 2.199 102 E HA 0.648 4.998 4.350 0.000 0.000 0.265 102 E C -0.506 176.072 176.600 -0.036 0.000 0.882 102 E CA -0.567 55.821 56.400 -0.021 0.000 0.759 102 E CB 2.282 31.956 29.700 -0.044 0.000 1.148 102 E HN 0.869 nan 8.360 nan 0.000 0.412 103 V N 0.060 119.969 119.914 -0.008 0.000 2.919 103 V HA 0.909 5.029 4.120 0.000 0.000 0.316 103 V C 0.336 176.398 176.094 -0.053 0.000 1.077 103 V CA -0.632 61.654 62.300 -0.024 0.000 0.977 103 V CB 1.618 33.441 31.823 0.001 0.000 1.039 103 V HN 0.650 nan 8.190 nan 0.000 0.441 104 G N 0.884 109.649 108.800 -0.058 0.000 2.557 104 G HA2 0.455 4.415 3.960 0.000 0.000 0.302 104 G HA3 0.455 4.415 3.960 0.000 0.000 0.302 104 G C 0.635 175.486 174.900 -0.082 0.000 1.311 104 G CA 0.017 45.068 45.100 -0.081 0.000 1.030 104 G HN 0.973 nan 8.290 nan 0.000 0.509 105 S N 0.105 115.753 115.700 -0.087 0.000 2.474 105 S HA -0.096 4.374 4.470 0.000 0.000 0.235 105 S C 1.733 176.312 174.600 -0.034 0.000 0.997 105 S CA 1.536 59.698 58.200 -0.064 0.000 0.949 105 S CB -0.144 63.020 63.200 -0.060 0.000 0.766 105 S HN 0.753 nan 8.310 nan 0.000 0.517 106 D N 0.521 120.900 120.400 -0.035 0.000 2.240 106 D HA 0.181 4.821 4.640 0.000 0.000 0.206 106 D C 1.469 177.756 176.300 -0.022 0.000 0.963 106 D CA 1.050 55.035 54.000 -0.026 0.000 0.863 106 D CB -0.721 40.062 40.800 -0.028 0.000 0.973 106 D HN 0.437 nan 8.370 nan 0.000 0.501 107 G N -0.035 108.751 108.800 -0.023 0.000 2.205 107 G HA2 -0.231 3.729 3.960 0.000 0.000 0.180 107 G HA3 -0.231 3.729 3.960 0.000 0.000 0.180 107 G C 0.374 175.259 174.900 -0.025 0.000 1.004 107 G CA -0.007 45.081 45.100 -0.019 0.000 0.670 107 G HN 0.497 nan 8.290 nan 0.000 0.496 108 R N -0.034 120.448 120.500 -0.029 0.000 2.801 108 R HA 0.631 4.971 4.340 0.000 0.000 0.273 108 R C 0.059 176.337 176.300 -0.037 0.000 1.080 108 R CA -0.406 55.675 56.100 -0.032 0.000 1.197 108 R CB 0.134 30.414 30.300 -0.034 0.000 1.109 108 R HN 0.405 nan 8.270 nan 0.000 0.535 109 L N 3.982 125.181 121.223 -0.041 0.000 2.277 109 L HA 0.261 4.601 4.340 0.000 0.000 0.284 109 L C 0.210 177.043 176.870 -0.063 0.000 1.028 109 L CA 0.196 55.006 54.840 -0.051 0.000 0.835 109 L CB 0.871 42.899 42.059 -0.051 0.000 1.215 109 L HN 0.776 nan 8.230 nan 0.000 0.425 110 L N 3.217 124.398 121.223 -0.070 0.000 1.948 110 L HA 0.055 4.395 4.340 0.000 0.000 0.212 110 L C 1.126 177.929 176.870 -0.111 0.000 1.074 110 L CA 1.118 55.911 54.840 -0.078 0.000 0.753 110 L CB -0.276 41.742 42.059 -0.069 0.000 0.888 110 L HN 0.597 nan 8.230 nan 0.000 0.432 111 R N -0.789 119.603 120.500 -0.181 0.000 2.707 111 R HA 0.522 4.862 4.340 0.000 0.000 0.272 111 R C -1.357 174.682 176.300 -0.435 0.000 1.011 111 R CA -0.347 55.585 56.100 -0.281 0.000 0.893 111 R CB 2.154 32.260 30.300 -0.324 0.000 1.233 111 R HN 0.131 nan 8.270 nan 0.000 0.464 112 G N 2.696 111.280 108.800 -0.362 0.000 2.609 112 G HA2 0.563 4.523 3.960 0.000 0.000 0.308 112 G HA3 0.563 4.523 3.960 0.000 0.000 0.308 112 G C -1.726 173.094 174.900 -0.133 0.000 1.369 112 G CA -0.331 44.610 45.100 -0.264 0.000 0.958 112 G HN 0.386 nan 8.290 nan 0.000 0.499 113 Y N -0.054 120.323 120.300 0.128 0.000 2.536 113 Y HA 0.818 5.368 4.550 0.000 0.000 0.347 113 Y C -0.202 175.832 175.900 0.224 0.000 1.000 113 Y CA -2.690 55.504 58.100 0.157 0.000 1.051 113 Y CB 2.335 40.869 38.460 0.125 0.000 1.259 113 Y HN 0.457 nan 8.280 nan 0.000 0.468 114 Q N 1.368 121.440 119.800 0.453 0.000 2.526 114 Q HA 0.387 4.727 4.340 0.000 0.000 0.238 114 Q C -2.059 174.195 176.000 0.424 0.000 0.866 114 Q CA -0.368 55.712 55.803 0.462 0.000 0.801 114 Q CB 1.441 30.512 28.738 0.554 0.000 1.380 114 Q HN 0.803 nan 8.270 nan 0.000 0.446 115 Q N 2.865 122.870 119.800 0.342 0.000 2.341 115 Q HA 0.398 4.738 4.340 0.000 0.000 0.268 115 Q C -1.255 174.919 176.000 0.289 0.000 1.013 115 Q CA -0.706 55.269 55.803 0.286 0.000 0.798 115 Q CB 1.741 30.580 28.738 0.169 0.000 1.253 115 Q HN 0.514 nan 8.270 nan 0.000 0.457 116 Y N 1.277 121.642 120.300 0.108 0.000 2.404 116 Y HA 0.505 5.055 4.550 0.000 0.000 0.344 116 Y C -0.085 175.936 175.900 0.202 0.000 0.970 116 Y CA -0.779 57.410 58.100 0.148 0.000 1.180 116 Y CB 1.374 39.883 38.460 0.081 0.000 1.138 116 Y HN 0.624 nan 8.280 nan 0.000 0.510 117 A N 4.652 127.589 122.820 0.195 0.000 2.304 117 A HA 0.531 4.851 4.320 0.000 0.000 0.314 117 A C -1.880 175.842 177.584 0.229 0.000 1.187 117 A CA -0.610 51.551 52.037 0.206 0.000 0.810 117 A CB 0.325 19.400 19.000 0.125 0.000 1.183 117 A HN 0.591 nan 8.150 nan 0.000 0.487 118 Y N 2.063 122.412 120.300 0.082 0.000 2.342 118 Y HA 0.349 4.899 4.550 0.000 0.000 0.334 118 Y C -0.024 175.880 175.900 0.006 0.000 1.067 118 Y CA -1.005 57.100 58.100 0.009 0.000 1.128 118 Y CB 0.943 39.358 38.460 -0.076 0.000 1.200 118 Y HN 0.871 nan 8.280 nan 0.000 0.464 119 D N 4.368 124.515 120.400 -0.421 0.000 2.829 119 D HA -0.178 4.463 4.640 0.000 0.000 0.219 119 D C 0.939 177.140 176.300 -0.165 0.000 1.239 119 D CA 1.736 55.512 54.000 -0.373 0.000 0.685 119 D CB -1.095 39.370 40.800 -0.558 0.000 0.950 119 D HN 1.140 nan 8.370 nan 0.000 0.398 120 G N -0.671 108.082 108.800 -0.077 0.000 2.366 120 G HA2 -0.238 3.722 3.960 0.000 0.000 0.299 120 G HA3 -0.238 3.722 3.960 0.000 0.000 0.299 120 G C 0.167 175.067 174.900 0.000 0.000 1.020 120 G CA 0.290 45.371 45.100 -0.031 0.000 1.026 120 G HN 0.715 nan 8.290 nan 0.000 0.512 121 C N -0.182 119.146 119.300 0.047 0.000 3.006 121 C HA 0.341 4.801 4.460 0.000 0.000 0.359 121 C C -0.298 174.793 174.990 0.168 0.000 1.103 121 C CA -1.305 57.767 59.018 0.089 0.000 1.286 121 C CB 1.555 29.338 27.740 0.071 0.000 1.694 121 C HN 0.572 nan 8.230 nan 0.000 0.511 122 D N 2.025 122.518 120.400 0.155 0.000 2.426 122 D HA 0.098 4.738 4.640 0.000 0.000 0.261 122 D C 0.150 176.603 176.300 0.255 0.000 1.245 122 D CA 0.422 54.531 54.000 0.181 0.000 0.917 122 D CB 0.305 41.182 40.800 0.129 0.000 1.123 122 D HN 0.594 nan 8.370 nan 0.000 0.508 123 Y N 3.752 124.132 120.300 0.134 0.000 2.314 123 Y HA 0.378 4.928 4.550 0.000 0.000 0.294 123 Y C 0.247 176.152 175.900 0.008 0.000 1.139 123 Y CA 0.248 58.417 58.100 0.114 0.000 1.162 123 Y CB 0.519 39.069 38.460 0.151 0.000 1.121 123 Y HN 0.430 nan 8.280 nan 0.000 0.529 124 I N 0.106 120.601 120.570 -0.124 0.000 2.842 124 I HA 0.590 4.760 4.170 0.000 0.000 0.297 124 I C -1.964 174.081 176.117 -0.121 0.000 1.380 124 I CA -0.835 60.251 61.300 -0.357 0.000 1.018 124 I CB 1.918 39.373 38.000 -0.908 0.000 1.311 124 I HN 0.092 nan 8.210 nan 0.000 0.439 125 A N 5.432 128.242 122.820 -0.017 0.000 2.594 125 A HA 0.680 5.000 4.320 0.000 0.000 0.295 125 A C -2.074 175.779 177.584 0.448 0.000 1.071 125 A CA -0.523 51.637 52.037 0.204 0.000 0.685 125 A CB 1.698 20.819 19.000 0.201 0.000 1.285 125 A HN 0.636 nan 8.150 nan 0.000 0.405 126 L N 1.816 123.376 121.223 0.563 0.000 2.331 126 L HA 0.321 4.661 4.340 0.000 0.000 0.278 126 L C 0.419 177.411 176.870 0.203 0.000 1.106 126 L CA 0.162 55.264 54.840 0.437 0.000 0.824 126 L CB -0.085 42.203 42.059 0.381 0.000 1.142 126 L HN 0.795 nan 8.230 nan 0.000 0.443 127 N N 3.288 122.037 118.700 0.082 0.000 2.263 127 N HA 0.032 4.772 4.740 0.000 0.000 0.239 127 N C 0.331 175.856 175.510 0.025 0.000 1.317 127 N CA -0.266 52.815 53.050 0.053 0.000 0.909 127 N CB 0.453 38.946 38.487 0.010 0.000 1.171 127 N HN 0.652 nan 8.380 nan 0.000 0.492 128 E N 0.188 120.398 120.200 0.017 0.000 2.347 128 E HA -0.151 4.199 4.350 0.000 0.000 0.196 128 E C 0.410 176.992 176.600 -0.030 0.000 1.008 128 E CA 0.733 57.130 56.400 -0.005 0.000 0.852 128 E CB -0.167 29.530 29.700 -0.005 0.000 0.783 128 E HN 0.600 nan 8.360 nan 0.000 0.505 129 D N 0.718 121.096 120.400 -0.038 0.000 2.378 129 D HA -0.124 4.517 4.640 0.000 0.000 0.227 129 D C 0.639 176.894 176.300 -0.076 0.000 1.012 129 D CA 0.121 54.089 54.000 -0.054 0.000 0.905 129 D CB -0.583 40.183 40.800 -0.056 0.000 0.895 129 D HN 0.091 nan 8.370 nan 0.000 0.532 130 L N -1.210 119.966 121.223 -0.079 0.000 3.941 130 L HA -0.318 4.022 4.340 0.000 0.000 0.455 130 L C 0.757 177.534 176.870 -0.154 0.000 1.179 130 L CA 0.774 55.558 54.840 -0.093 0.000 0.782 130 L CB -1.537 40.493 42.059 -0.048 0.000 1.679 130 L HN 0.279 nan 8.230 nan 0.000 0.871 131 K N -2.585 117.676 120.400 -0.233 0.000 2.604 131 K HA 0.154 4.474 4.320 0.000 0.000 0.201 131 K C 0.620 176.974 176.600 -0.409 0.000 1.733 131 K CA 0.562 56.687 56.287 -0.269 0.000 1.115 131 K CB 0.928 33.336 32.500 -0.152 0.000 1.532 131 K HN 0.325 nan 8.250 nan 0.000 0.595 132 T N -0.424 113.888 114.554 -0.402 0.000 2.844 132 T HA 0.485 4.835 4.350 0.000 0.000 0.274 132 T C -0.937 173.468 174.700 -0.492 0.000 0.991 132 T CA -0.580 61.289 62.100 -0.384 0.000 0.983 132 T CB 1.157 69.950 68.868 -0.125 0.000 1.310 132 T HN 0.112 nan 8.240 nan 0.000 0.596 133 W N -0.278 121.043 121.300 0.036 0.000 2.936 133 W HA 0.533 5.193 4.660 0.000 0.000 0.338 133 W C -0.744 175.768 176.519 -0.011 0.000 1.121 133 W CA -0.884 56.467 57.345 0.010 0.000 1.209 133 W CB 2.173 31.633 29.460 -0.001 0.000 1.420 133 W HN 0.390 nan 8.180 nan 0.000 0.516 134 T N 2.288 117.023 114.554 0.301 0.000 2.815 134 T HA 0.618 4.968 4.350 0.000 0.000 0.289 134 T C 0.033 174.744 174.700 0.018 0.000 1.000 134 T CA -0.370 61.810 62.100 0.133 0.000 0.958 134 T CB 0.995 69.936 68.868 0.120 0.000 0.944 134 T HN 0.486 nan 8.240 nan 0.000 0.442 135 A N 2.298 125.100 122.820 -0.029 0.000 2.378 135 A HA 0.958 5.278 4.320 0.000 0.000 0.293 135 A C 1.066 178.610 177.584 -0.067 0.000 1.250 135 A CA 0.010 51.961 52.037 -0.142 0.000 0.915 135 A CB 0.314 19.225 19.000 -0.148 0.000 1.402 135 A HN 0.919 nan 8.150 nan 0.000 0.502 136 A N -1.552 121.231 122.820 -0.063 0.000 2.027 136 A HA 0.467 4.787 4.320 0.000 0.000 0.196 136 A C 0.177 177.805 177.584 0.074 0.000 1.573 136 A CA 1.078 53.137 52.037 0.037 0.000 1.097 136 A CB 0.321 19.379 19.000 0.097 0.000 1.196 136 A HN 0.948 nan 8.150 nan 0.000 0.462 137 D N -2.782 117.664 120.400 0.077 0.000 2.692 137 D HA 0.185 4.825 4.640 0.000 0.000 0.303 137 D C 0.641 176.981 176.300 0.067 0.000 1.278 137 D CA -0.544 53.523 54.000 0.111 0.000 0.852 137 D CB -0.140 40.791 40.800 0.218 0.000 1.375 137 D HN -0.157 nan 8.370 nan 0.000 0.453 138 M N 0.634 120.276 119.600 0.070 0.000 2.204 138 M HA -0.236 4.244 4.480 0.000 0.000 0.255 138 M C 2.305 178.575 176.300 -0.049 0.000 1.073 138 M CA 2.690 57.996 55.300 0.009 0.000 1.084 138 M CB -1.968 30.648 32.600 0.025 0.000 1.289 138 M HN 0.719 nan 8.290 nan 0.000 0.419 139 A N 0.336 123.149 122.820 -0.011 0.000 1.870 139 A HA -0.200 4.120 4.320 0.000 0.000 0.219 139 A C 2.474 180.100 177.584 0.071 0.000 1.224 139 A CA 3.433 55.460 52.037 -0.015 0.000 0.650 139 A CB -1.410 17.381 19.000 -0.350 0.000 0.836 139 A HN 0.585 nan 8.150 nan 0.000 0.454 140 A N -0.471 122.293 122.820 -0.093 0.000 1.927 140 A HA -0.165 4.155 4.320 0.000 0.000 0.220 140 A C 2.191 179.502 177.584 -0.455 0.000 1.185 140 A CA 1.841 53.492 52.037 -0.644 0.000 0.639 140 A CB -0.774 17.836 19.000 -0.650 0.000 0.820 140 A HN 0.558 nan 8.150 nan 0.000 0.451 141 L N -0.735 120.295 121.223 -0.322 0.000 1.971 141 L HA -0.247 4.093 4.340 0.000 0.000 0.215 141 L C 2.561 178.890 176.870 -0.902 0.000 1.072 141 L CA 1.946 56.529 54.840 -0.428 0.000 0.758 141 L CB -0.896 41.040 42.059 -0.206 0.000 0.889 141 L HN 0.389 nan 8.230 nan 0.000 0.433 142 I N -0.278 119.880 120.570 -0.685 0.000 2.248 142 I HA -0.302 3.868 4.170 0.000 0.000 0.248 142 I C 2.322 178.225 176.117 -0.356 0.000 1.107 142 I CA 1.629 62.543 61.300 -0.644 0.000 1.373 142 I CB -0.618 36.886 38.000 -0.827 0.000 1.055 142 I HN 0.297 nan 8.210 nan 0.000 0.418 143 T N 0.038 114.481 114.554 -0.185 0.000 3.085 143 T HA -0.093 4.257 4.350 0.000 0.000 0.263 143 T C 1.779 176.274 174.700 -0.341 0.000 1.127 143 T CA 0.794 62.816 62.100 -0.130 0.000 1.103 143 T CB 0.041 68.749 68.868 -0.266 0.000 0.921 143 T HN 0.351 nan 8.240 nan 0.000 0.510 144 K N 0.420 120.594 120.400 -0.376 0.000 2.056 144 K HA -0.003 4.317 4.320 0.000 0.000 0.205 144 K C 1.880 178.546 176.600 0.110 0.000 1.035 144 K CA 0.626 56.777 56.287 -0.227 0.000 0.955 144 K CB -0.149 32.286 32.500 -0.109 0.000 0.769 144 K HN 0.465 nan 8.250 nan 0.000 0.447 145 H N 0.636 119.727 119.070 0.035 0.000 2.297 145 H HA -0.241 4.315 4.556 0.000 0.000 0.289 145 H C 2.281 177.665 175.328 0.093 0.000 1.105 145 H CA 2.002 58.087 56.048 0.062 0.000 1.219 145 H CB -0.111 29.658 29.762 0.012 0.000 1.351 145 H HN 0.219 nan 8.280 nan 0.000 0.481 146 K N 0.381 120.894 120.400 0.189 0.000 2.002 146 K HA -0.203 4.117 4.320 0.000 0.000 0.209 146 K C 2.050 178.766 176.600 0.193 0.000 1.048 146 K CA 1.543 57.925 56.287 0.159 0.000 0.930 146 K CB -0.185 32.405 32.500 0.151 0.000 0.714 146 K HN 0.199 nan 8.250 nan 0.000 0.438 147 W N 2.157 123.423 121.300 -0.057 0.000 2.304 147 W HA -0.250 4.410 4.660 0.000 0.000 0.328 147 W C 2.318 178.928 176.519 0.152 0.000 1.242 147 W CA 2.350 59.657 57.345 -0.063 0.000 1.243 147 W CB -0.980 28.252 29.460 -0.380 0.000 1.170 147 W HN 0.389 nan 8.180 nan 0.000 0.460 148 E N -0.191 120.346 120.200 0.562 0.000 2.055 148 E HA -0.339 4.011 4.350 0.000 0.000 0.209 148 E C 1.329 178.071 176.600 0.238 0.000 1.036 148 E CA 1.841 58.547 56.400 0.510 0.000 0.849 148 E CB -1.457 28.519 29.700 0.459 0.000 0.767 148 E HN 0.396 nan 8.360 nan 0.000 0.461 149 Q N 0.612 120.519 119.800 0.179 0.000 2.430 149 Q HA 0.070 4.410 4.340 0.000 0.000 0.194 149 Q C 0.495 176.527 176.000 0.053 0.000 0.895 149 Q CA 0.465 56.327 55.803 0.098 0.000 1.034 149 Q CB 0.001 28.793 28.738 0.090 0.000 1.061 149 Q HN 0.481 nan 8.270 nan 0.000 0.518 150 A N -1.222 121.620 122.820 0.038 0.000 2.704 150 A HA 0.454 4.774 4.320 0.000 0.000 0.260 150 A C 1.145 178.717 177.584 -0.019 0.000 1.144 150 A CA 0.255 52.282 52.037 -0.018 0.000 0.985 150 A CB 0.529 19.482 19.000 -0.079 0.000 1.256 150 A HN 0.400 nan 8.150 nan 0.000 0.598 151 G N 0.395 109.206 108.800 0.019 0.000 2.148 151 G HA2 -0.347 3.613 3.960 0.000 0.000 0.254 151 G HA3 -0.347 3.613 3.960 0.000 0.000 0.254 151 G C 0.792 175.705 174.900 0.021 0.000 0.981 151 G CA 1.222 46.331 45.100 0.015 0.000 0.670 151 G HN 0.529 nan 8.290 nan 0.000 0.528 152 E N 0.998 121.221 120.200 0.038 0.000 2.068 152 E HA -0.121 4.229 4.350 0.000 0.000 0.207 152 E C 2.796 179.481 176.600 0.141 0.000 1.032 152 E CA 3.018 59.443 56.400 0.042 0.000 0.839 152 E CB -0.980 28.738 29.700 0.030 0.000 0.758 152 E HN 1.222 nan 8.360 nan 0.000 0.457 153 A N 0.661 123.580 122.820 0.165 0.000 1.903 153 A HA -0.323 3.997 4.320 0.000 0.000 0.219 153 A C 2.126 179.703 177.584 -0.011 0.000 1.191 153 A CA 2.271 54.284 52.037 -0.039 0.000 0.638 153 A CB -0.853 17.983 19.000 -0.274 0.000 0.823 153 A HN 0.470 nan 8.150 nan 0.000 0.451 154 E N -1.106 119.091 120.200 -0.005 0.000 2.013 154 E HA -0.278 4.072 4.350 0.000 0.000 0.202 154 E C 2.338 178.954 176.600 0.026 0.000 1.018 154 E CA 1.591 57.992 56.400 0.001 0.000 0.834 154 E CB -0.281 29.419 29.700 -0.001 0.000 0.770 154 E HN 0.635 nan 8.360 nan 0.000 0.459 155 R N 0.986 121.502 120.500 0.027 0.000 2.127 155 R HA -0.162 4.178 4.340 0.000 0.000 0.238 155 R C 2.396 178.749 176.300 0.088 0.000 1.134 155 R CA 0.926 57.049 56.100 0.039 0.000 0.975 155 R CB -0.296 30.004 30.300 0.001 0.000 0.865 155 R HN 0.222 nan 8.270 nan 0.000 0.447 156 L N 0.631 121.918 121.223 0.107 0.000 1.943 156 L HA -0.223 4.117 4.340 0.000 0.000 0.215 156 L C 2.735 179.721 176.870 0.194 0.000 1.074 156 L CA 1.870 56.824 54.840 0.189 0.000 0.759 156 L CB -0.439 41.766 42.059 0.242 0.000 0.888 156 L HN 0.256 nan 8.230 nan 0.000 0.433 157 R N -0.360 120.207 120.500 0.113 0.000 2.204 157 R HA -0.261 4.080 4.340 0.000 0.000 0.253 157 R C 2.020 178.371 176.300 0.084 0.000 1.172 157 R CA 1.526 57.672 56.100 0.076 0.000 0.994 157 R CB -0.281 30.029 30.300 0.016 0.000 0.874 157 R HN 0.583 nan 8.270 nan 0.000 0.462 158 A N 0.094 122.975 122.820 0.102 0.000 1.835 158 A HA -0.230 4.090 4.320 0.000 0.000 0.215 158 A C 1.901 179.573 177.584 0.145 0.000 1.199 158 A CA 1.427 53.523 52.037 0.099 0.000 0.615 158 A CB -1.121 17.937 19.000 0.096 0.000 0.838 158 A HN 0.548 nan 8.150 nan 0.000 0.444 159 Y N 1.057 121.403 120.300 0.076 0.000 1.993 159 Y HA -0.313 4.237 4.550 0.000 0.000 0.267 159 Y C 2.123 178.098 175.900 0.125 0.000 1.155 159 Y CA 2.115 60.282 58.100 0.113 0.000 1.105 159 Y CB -0.864 37.675 38.460 0.132 0.000 0.960 159 Y HN 0.260 nan 8.280 nan 0.000 0.486 160 L N -0.107 121.147 121.223 0.051 0.000 1.963 160 L HA -0.310 4.030 4.340 0.000 0.000 0.220 160 L C 2.389 179.230 176.870 -0.049 0.000 1.076 160 L CA 2.267 57.090 54.840 -0.028 0.000 0.772 160 L CB -1.069 41.041 42.059 0.085 0.000 0.892 160 L HN 0.279 nan 8.230 nan 0.000 0.435 161 E N -0.324 119.872 120.200 -0.006 0.000 2.267 161 E HA -0.148 4.202 4.350 0.000 0.000 0.197 161 E C 1.820 178.404 176.600 -0.027 0.000 0.998 161 E CA 0.941 57.331 56.400 -0.018 0.000 0.830 161 E CB -0.050 29.646 29.700 -0.006 0.000 0.751 161 E HN 0.679 nan 8.360 nan 0.000 0.491 162 G N -0.405 108.380 108.800 -0.025 0.000 2.619 162 G HA2 -0.070 3.890 3.960 0.000 0.000 0.201 162 G HA3 -0.070 3.890 3.960 0.000 0.000 0.201 162 G C 1.421 176.298 174.900 -0.039 0.000 1.188 162 G CA 0.376 45.460 45.100 -0.027 0.000 0.663 162 G HN 0.078 nan 8.290 nan 0.000 0.757 163 T N 1.037 115.596 114.554 0.008 0.000 2.595 163 T HA -0.256 4.094 4.350 0.000 0.000 0.264 163 T C 2.304 177.011 174.700 0.012 0.000 1.058 163 T CA 1.671 63.822 62.100 0.086 0.000 1.166 163 T CB -0.959 68.138 68.868 0.382 0.000 0.863 163 T HN 0.369 nan 8.240 nan 0.000 0.415 164 C N 1.458 120.541 119.300 -0.363 0.000 2.366 164 C HA -0.161 4.299 4.460 0.000 0.000 0.271 164 C C 2.769 177.749 174.990 -0.016 0.000 1.152 164 C CA 1.405 60.236 59.018 -0.311 0.000 1.809 164 C CB -1.356 26.108 27.740 -0.460 0.000 2.107 164 C HN 0.473 nan 8.230 nan 0.000 0.455 165 V N 0.297 120.179 119.914 -0.053 0.000 2.591 165 V HA -0.109 4.011 4.120 0.000 0.000 0.249 165 V C 2.335 178.395 176.094 -0.057 0.000 1.053 165 V CA 1.999 64.282 62.300 -0.030 0.000 1.068 165 V CB -0.789 31.009 31.823 -0.042 0.000 0.689 165 V HN 0.602 nan 8.190 nan 0.000 0.462 166 E N -0.614 119.516 120.200 -0.118 0.000 2.153 166 E HA -0.220 4.130 4.350 0.000 0.000 0.194 166 E C 2.023 178.435 176.600 -0.314 0.000 0.988 166 E CA 1.642 57.894 56.400 -0.248 0.000 0.811 166 E CB -0.160 29.314 29.700 -0.378 0.000 0.746 166 E HN 0.738 nan 8.360 nan 0.000 0.466 167 W N 0.657 121.855 121.300 -0.170 0.000 2.501 167 W HA -0.047 4.613 4.660 0.000 0.000 0.309 167 W C 2.207 178.409 176.519 -0.529 0.000 1.165 167 W CA -0.305 56.800 57.345 -0.400 0.000 1.381 167 W CB -0.600 28.614 29.460 -0.410 0.000 1.142 167 W HN 0.059 nan 8.180 nan 0.000 0.509 168 L N 1.522 122.739 121.223 -0.010 0.000 2.064 168 L HA -0.262 4.078 4.340 0.000 0.000 0.216 168 L C 2.209 179.111 176.870 0.054 0.000 1.077 168 L CA 1.950 56.833 54.840 0.070 0.000 0.766 168 L CB -0.850 41.275 42.059 0.111 0.000 0.890 168 L HN -0.011 nan 8.230 nan 0.000 0.435 169 R N -0.950 119.554 120.500 0.007 0.000 2.066 169 R HA -0.145 4.195 4.340 0.000 0.000 0.232 169 R C 2.451 178.759 176.300 0.014 0.000 1.131 169 R CA 1.495 57.599 56.100 0.006 0.000 0.955 169 R CB -0.397 29.888 30.300 -0.024 0.000 0.851 169 R HN 0.412 nan 8.270 nan 0.000 0.432 170 R N 0.046 120.539 120.500 -0.012 0.000 2.073 170 R HA -0.186 4.154 4.340 0.000 0.000 0.234 170 R C 1.982 178.427 176.300 0.241 0.000 1.134 170 R CA 1.620 57.757 56.100 0.063 0.000 0.952 170 R CB -0.266 30.055 30.300 0.035 0.000 0.850 170 R HN 0.152 nan 8.270 nan 0.000 0.433 171 Y N 1.081 121.548 120.300 0.278 0.000 2.030 171 Y HA -0.261 4.289 4.550 0.000 0.000 0.274 171 Y C 2.287 178.172 175.900 -0.024 0.000 1.153 171 Y CA 1.342 59.618 58.100 0.294 0.000 1.115 171 Y CB -1.095 37.567 38.460 0.337 0.000 0.969 171 Y HN 0.040 nan 8.280 nan 0.000 0.488 172 L N 0.163 121.431 121.223 0.074 0.000 2.010 172 L HA -0.355 3.985 4.340 0.000 0.000 0.219 172 L C 2.483 179.268 176.870 -0.142 0.000 1.077 172 L CA 2.292 57.041 54.840 -0.152 0.000 0.773 172 L CB -0.814 41.170 42.059 -0.124 0.000 0.892 172 L HN 0.171 nan 8.230 nan 0.000 0.436 173 K N 0.221 120.603 120.400 -0.031 0.000 2.218 173 K HA -0.207 4.113 4.320 0.000 0.000 0.205 173 K C 1.540 178.132 176.600 -0.013 0.000 1.046 173 K CA 1.884 58.161 56.287 -0.016 0.000 0.933 173 K CB -0.118 32.395 32.500 0.022 0.000 0.728 173 K HN 0.520 nan 8.250 nan 0.000 0.454 174 N N -1.636 117.070 118.700 0.011 0.000 2.388 174 N HA 0.017 4.757 4.740 0.000 0.000 0.176 174 N C 0.653 176.101 175.510 -0.103 0.000 1.062 174 N CA 0.354 53.444 53.050 0.066 0.000 0.895 174 N CB 0.772 39.430 38.487 0.285 0.000 1.018 174 N HN 0.135 nan 8.380 nan 0.000 0.456 175 G N 0.888 109.353 108.800 -0.558 0.000 4.637 175 G HA2 -0.013 3.947 3.960 0.000 0.000 0.294 175 G HA3 -0.013 3.947 3.960 0.000 0.000 0.294 175 G C 0.560 175.007 174.900 -0.756 0.000 1.215 175 G CA -0.398 44.014 45.100 -1.146 0.000 0.943 175 G HN 0.183 nan 8.290 nan 0.000 0.572 176 N N 0.790 119.255 118.700 -0.392 0.000 2.290 176 N HA -0.007 4.733 4.740 0.000 0.000 0.179 176 N C 2.187 177.589 175.510 -0.179 0.000 1.016 176 N CA 0.978 53.869 53.050 -0.265 0.000 0.871 176 N CB -0.465 37.922 38.487 -0.167 0.000 0.987 176 N HN 0.129 nan 8.380 nan 0.000 0.431 177 A N 0.426 123.162 122.820 -0.141 0.000 2.042 177 A HA -0.126 4.194 4.320 0.000 0.000 0.222 177 A C 1.985 179.528 177.584 -0.069 0.000 1.167 177 A CA 2.011 54.005 52.037 -0.073 0.000 0.649 177 A CB -0.962 18.016 19.000 -0.037 0.000 0.809 177 A HN 0.495 nan 8.150 nan 0.000 0.457 178 T N -1.174 113.303 114.554 -0.127 0.000 3.074 178 T HA 0.291 4.641 4.350 0.000 0.000 0.181 178 T C 1.544 176.201 174.700 -0.072 0.000 0.714 178 T CA 0.189 62.242 62.100 -0.079 0.000 2.341 178 T CB -0.588 68.247 68.868 -0.055 0.000 2.346 178 T HN 0.282 nan 8.240 nan 0.000 0.391 179 L N -0.348 120.816 121.223 -0.098 0.000 2.987 179 L HA -0.230 4.110 4.340 0.000 0.000 0.223 179 L C 0.805 177.731 176.870 0.093 0.000 3.284 179 L CA 1.381 56.205 54.840 -0.028 0.000 0.687 179 L CB -0.846 41.085 42.059 -0.213 0.000 2.450 179 L HN 0.351 nan 8.230 nan 0.000 0.386 180 L N 1.085 122.323 121.223 0.026 0.000 2.783 180 L HA 0.193 4.533 4.340 0.000 0.000 0.235 180 L C 0.776 177.703 176.870 0.095 0.000 1.260 180 L CA 0.374 55.264 54.840 0.085 0.000 1.184 180 L CB -0.536 41.553 42.059 0.050 0.000 1.472 180 L HN 0.380 nan 8.230 nan 0.000 0.426 181 R N -0.447 120.140 120.500 0.146 0.000 2.541 181 R HA 0.672 5.012 4.340 0.000 0.000 0.263 181 R C -0.342 176.072 176.300 0.190 0.000 1.112 181 R CA -0.524 55.642 56.100 0.109 0.000 1.170 181 R CB 0.570 30.898 30.300 0.047 0.000 1.167 181 R HN 0.207 nan 8.270 nan 0.000 0.582 182 T N -0.842 113.805 114.554 0.155 0.000 2.824 182 T HA 0.385 4.735 4.350 0.000 0.000 0.282 182 T C -1.174 173.657 174.700 0.219 0.000 0.993 182 T CA -1.034 61.181 62.100 0.192 0.000 0.967 182 T CB 1.554 70.493 68.868 0.118 0.000 0.960 182 T HN 0.497 nan 8.240 nan 0.000 0.441 183 D N 2.075 122.671 120.400 0.327 0.000 2.542 183 D HA 0.375 5.015 4.640 0.000 0.000 0.252 183 D C -0.493 176.026 176.300 0.364 0.000 1.222 183 D CA -0.403 53.779 54.000 0.303 0.000 0.895 183 D CB 1.858 42.850 40.800 0.320 0.000 1.207 183 D HN 0.498 nan 8.370 nan 0.000 0.558 184 S N 2.752 118.611 115.700 0.265 0.000 2.528 184 S HA 0.375 4.845 4.470 0.000 0.000 0.277 184 S C -2.248 172.457 174.600 0.175 0.000 1.297 184 S CA -0.954 57.396 58.200 0.250 0.000 1.052 184 S CB 0.843 64.141 63.200 0.164 0.000 0.917 184 S HN 0.240 nan 8.310 nan 0.000 0.492 185 P HA 0.233 nan 4.420 nan 0.000 0.271 185 P C -0.760 176.538 177.300 -0.002 0.000 1.218 185 P CA -0.307 62.773 63.100 -0.034 0.000 0.780 185 P CB 0.419 31.900 31.700 -0.366 0.000 0.901 186 K N 1.862 122.267 120.400 0.008 0.000 2.394 186 K HA 0.679 4.999 4.320 0.000 0.000 0.260 186 K C -0.421 176.142 176.600 -0.062 0.000 0.967 186 K CA -0.561 55.714 56.287 -0.020 0.000 0.855 186 K CB 1.726 34.212 32.500 -0.023 0.000 1.101 186 K HN 0.464 nan 8.250 nan 0.000 0.433 187 A N 2.800 125.598 122.820 -0.036 0.000 2.282 187 A HA 0.755 5.075 4.320 0.000 0.000 0.324 187 A C -0.774 176.876 177.584 0.111 0.000 1.119 187 A CA -0.445 51.604 52.037 0.019 0.000 0.880 187 A CB 0.518 19.527 19.000 0.016 0.000 1.294 187 A HN 1.017 nan 8.150 nan 0.000 0.493 188 H N -3.311 115.846 119.070 0.145 0.000 2.938 188 H HA 0.487 5.043 4.556 0.000 0.000 0.273 188 H C -1.363 174.136 175.328 0.286 0.000 1.380 188 H CA -0.875 55.274 56.048 0.169 0.000 1.314 188 H CB 0.316 30.154 29.762 0.126 0.000 1.880 188 H HN 0.912 nan 8.280 nan 0.000 0.489 189 V N -0.199 119.901 119.914 0.311 0.000 2.994 189 V HA 0.871 4.991 4.120 0.000 0.000 0.318 189 V C 0.136 176.342 176.094 0.187 0.000 1.085 189 V CA -0.189 62.294 62.300 0.305 0.000 0.998 189 V CB 1.453 33.531 31.823 0.425 0.000 1.063 189 V HN 1.104 nan 8.190 nan 0.000 0.447 190 T N -1.049 113.565 114.554 0.099 0.000 2.952 190 T HA 0.443 4.793 4.350 0.000 0.000 0.305 190 T C -0.952 173.513 174.700 -0.392 0.000 1.064 190 T CA -0.430 61.632 62.100 -0.063 0.000 1.008 190 T CB 1.444 70.286 68.868 -0.044 0.000 1.078 190 T HN 1.108 nan 8.240 nan 0.000 0.459 191 H N 2.236 121.029 119.070 -0.462 0.000 2.467 191 H HA 0.414 4.970 4.556 0.000 0.000 0.326 191 H C -1.005 174.059 175.328 -0.441 0.000 1.094 191 H CA -0.248 55.385 56.048 -0.691 0.000 1.253 191 H CB 0.884 30.010 29.762 -1.061 0.000 1.439 191 H HN 0.851 nan 8.280 nan 0.000 0.479 192 H N 2.489 121.223 119.070 -0.561 0.000 2.689 192 H HA 0.213 4.769 4.556 0.000 0.000 0.346 192 H C -0.041 175.070 175.328 -0.362 0.000 1.037 192 H CA -0.880 54.976 56.048 -0.320 0.000 1.234 192 H CB 1.561 31.168 29.762 -0.257 0.000 1.572 192 H HN 0.543 nan 8.280 nan 0.000 0.524 193 S N 2.581 118.255 115.700 -0.043 0.000 2.580 193 S HA 0.264 4.734 4.470 0.000 0.000 0.266 193 S C 0.204 174.750 174.600 -0.090 0.000 1.354 193 S CA -0.202 57.962 58.200 -0.061 0.000 1.008 193 S CB 0.749 63.949 63.200 -0.000 0.000 0.898 193 S HN 0.587 nan 8.310 nan 0.000 0.555 194 R N 0.580 121.029 120.500 -0.084 0.000 2.687 194 R HA 0.282 4.622 4.340 0.000 0.000 0.265 194 R C -2.979 173.283 176.300 -0.064 0.000 1.048 194 R CA -1.438 54.612 56.100 -0.083 0.000 0.884 194 R CB 1.214 31.445 30.300 -0.115 0.000 1.258 194 R HN 0.419 nan 8.270 nan 0.000 0.469 195 P HA 0.008 nan 4.420 nan 0.000 0.272 195 P C -0.832 176.441 177.300 -0.045 0.000 1.248 195 P CA 0.424 63.499 63.100 -0.042 0.000 0.799 195 P CB 0.419 32.097 31.700 -0.036 0.000 0.997 196 E N -1.266 118.913 120.200 -0.036 0.000 2.971 196 E HA -0.211 4.139 4.350 0.000 0.000 0.278 196 E C -0.239 176.337 176.600 -0.039 0.000 1.009 196 E CA 1.164 57.543 56.400 -0.035 0.000 0.862 196 E CB -2.238 27.439 29.700 -0.039 0.000 1.436 196 E HN 0.580 nan 8.360 nan 0.000 0.434 197 D N -0.667 119.711 120.400 -0.037 0.000 2.837 197 D HA -0.183 4.457 4.640 0.000 0.000 0.230 197 D C 0.290 176.558 176.300 -0.053 0.000 1.152 197 D CA 1.868 55.848 54.000 -0.035 0.000 0.736 197 D CB -0.710 40.075 40.800 -0.025 0.000 1.084 197 D HN 0.475 nan 8.370 nan 0.000 0.429 198 K N -0.927 119.428 120.400 -0.075 0.000 2.502 198 K HA 0.792 5.113 4.320 0.000 0.000 0.252 198 K C -0.190 176.313 176.600 -0.161 0.000 1.043 198 K CA -0.904 55.314 56.287 -0.115 0.000 0.999 198 K CB 2.331 34.760 32.500 -0.118 0.000 1.343 198 K HN -0.036 nan 8.250 nan 0.000 0.513 199 V N -0.338 119.424 119.914 -0.253 0.000 3.177 199 V HA 0.418 4.538 4.120 0.000 0.000 0.287 199 V C -1.866 173.943 176.094 -0.474 0.000 1.465 199 V CA -0.480 61.580 62.300 -0.400 0.000 1.020 199 V CB 2.043 33.515 31.823 -0.584 0.000 1.152 199 V HN 0.957 nan 8.190 nan 0.000 0.448 200 T N 3.608 117.859 114.554 -0.506 0.000 2.829 200 T HA 0.858 5.208 4.350 0.000 0.000 0.280 200 T C -1.111 173.219 174.700 -0.618 0.000 0.999 200 T CA -0.684 61.139 62.100 -0.462 0.000 0.983 200 T CB 1.369 70.070 68.868 -0.279 0.000 0.968 200 T HN 1.192 nan 8.240 nan 0.000 0.446 201 L N 1.674 122.539 121.223 -0.595 0.000 2.410 201 L HA 0.764 5.104 4.340 0.000 0.000 0.270 201 L C -0.076 176.652 176.870 -0.236 0.000 0.983 201 L CA -1.320 53.201 54.840 -0.533 0.000 0.822 201 L CB 1.644 43.363 42.059 -0.567 0.000 1.285 201 L HN 0.954 nan 8.230 nan 0.000 0.409 202 R N 1.151 121.519 120.500 -0.221 0.000 2.637 202 R HA 0.830 5.170 4.340 0.000 0.000 0.291 202 R C -1.126 175.089 176.300 -0.142 0.000 0.963 202 R CA -0.534 55.460 56.100 -0.176 0.000 0.901 202 R CB 1.696 31.523 30.300 -0.787 0.000 1.160 202 R HN 0.727 nan 8.270 nan 0.000 0.457 203 C N 4.259 123.517 119.300 -0.071 0.000 2.330 203 C HA 0.583 5.043 4.460 0.000 0.000 0.344 203 C C -0.820 174.103 174.990 -0.113 0.000 1.273 203 C CA -0.610 58.317 59.018 -0.152 0.000 1.879 203 C CB -0.525 26.903 27.740 -0.520 0.000 2.376 203 C HN 0.875 nan 8.230 nan 0.000 0.534 204 W N 4.104 125.515 121.300 0.185 0.000 2.496 204 W HA 0.606 5.266 4.660 0.000 0.000 0.327 204 W C 0.001 176.565 176.519 0.075 0.000 1.086 204 W CA -0.532 56.955 57.345 0.237 0.000 1.222 204 W CB 1.285 30.984 29.460 0.399 0.000 1.304 204 W HN 0.926 nan 8.180 nan 0.000 0.547 205 A N 4.121 127.141 122.820 0.333 0.000 2.410 205 A HA 0.750 5.070 4.320 0.000 0.000 0.289 205 A C -1.563 176.194 177.584 0.289 0.000 1.200 205 A CA -0.616 51.448 52.037 0.045 0.000 0.751 205 A CB 0.147 18.969 19.000 -0.296 0.000 1.161 205 A HN 0.710 nan 8.150 nan 0.000 0.459 206 L N -0.213 121.160 121.223 0.249 0.000 2.401 206 L HA 0.993 5.333 4.340 0.000 0.000 0.266 206 L C 0.447 177.505 176.870 0.315 0.000 0.991 206 L CA 0.328 55.369 54.840 0.335 0.000 0.818 206 L CB 1.680 43.822 42.059 0.138 0.000 1.321 206 L HN 1.698 nan 8.230 nan 0.000 0.413 207 G N 1.546 110.525 108.800 0.298 0.000 2.204 207 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 207 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 207 G C -0.471 174.595 174.900 0.276 0.000 1.062 207 G CA 0.418 45.636 45.100 0.196 0.000 0.798 207 G HN 1.405 nan 8.290 nan 0.000 0.496 208 F N -1.270 118.730 119.950 0.084 0.000 2.520 208 F HA 0.832 5.359 4.527 0.000 0.000 0.322 208 F C -0.566 175.346 175.800 0.187 0.000 1.103 208 F CA -2.364 55.655 58.000 0.032 0.000 0.926 208 F CB 1.530 40.338 39.000 -0.319 0.000 1.154 208 F HN 0.162 nan 8.300 nan 0.000 0.453 209 Y N 4.579 124.985 120.300 0.178 0.000 2.406 209 Y HA 0.620 5.170 4.550 0.000 0.000 0.340 209 Y C -2.820 173.268 175.900 0.313 0.000 0.975 209 Y CA -2.454 55.739 58.100 0.156 0.000 1.056 209 Y CB 2.625 41.175 38.460 0.151 0.000 1.210 209 Y HN 0.433 nan 8.280 nan 0.000 0.448 210 P HA 0.133 nan 4.420 nan 0.000 0.291 210 P C -0.493 176.555 177.300 -0.420 0.000 1.287 210 P CA 1.110 63.820 63.100 -0.650 0.000 0.767 210 P CB 0.704 32.155 31.700 -0.415 0.000 1.290 211 A N -1.616 120.802 122.820 -0.669 0.000 2.035 211 A HA 0.071 4.391 4.320 0.000 0.000 0.208 211 A C 0.370 177.846 177.584 -0.180 0.000 1.206 211 A CA 0.384 51.939 52.037 -0.803 0.000 0.773 211 A CB -0.697 17.351 19.000 -1.587 0.000 0.878 211 A HN 0.420 nan 8.150 nan 0.000 0.469 212 D N -0.026 120.305 120.400 -0.115 0.000 2.472 212 D HA 0.334 4.974 4.640 0.000 0.000 0.237 212 D C -0.416 175.958 176.300 0.124 0.000 1.141 212 D CA 1.119 55.117 54.000 -0.005 0.000 0.875 212 D CB 1.234 42.019 40.800 -0.026 0.000 1.192 212 D HN 0.401 nan 8.370 nan 0.000 0.450 213 I N 0.140 120.773 120.570 0.105 0.000 2.661 213 I HA -0.007 4.163 4.170 0.000 0.000 0.290 213 I C -1.584 174.575 176.117 0.071 0.000 1.734 213 I CA -0.203 61.168 61.300 0.118 0.000 1.018 213 I CB 1.717 39.767 38.000 0.083 0.000 1.532 213 I HN 0.179 nan 8.210 nan 0.000 0.488 214 T N 7.407 122.026 114.554 0.108 0.000 2.855 214 T HA 0.729 5.079 4.350 0.000 0.000 0.281 214 T C -0.791 173.988 174.700 0.131 0.000 1.007 214 T CA -0.495 61.680 62.100 0.124 0.000 1.009 214 T CB 1.541 70.507 68.868 0.163 0.000 0.983 214 T HN 0.352 nan 8.240 nan 0.000 0.455 215 L N 2.744 123.988 121.223 0.034 0.000 2.422 215 L HA 0.736 5.076 4.340 0.000 0.000 0.264 215 L C -0.124 176.697 176.870 -0.081 0.000 0.984 215 L CA -0.915 53.864 54.840 -0.101 0.000 0.819 215 L CB 2.614 44.562 42.059 -0.185 0.000 1.330 215 L HN 0.787 nan 8.230 nan 0.000 0.410 216 T N -2.980 111.483 114.554 -0.151 0.000 2.841 216 T HA 0.547 4.897 4.350 0.000 0.000 0.296 216 T C -1.403 173.184 174.700 -0.188 0.000 1.166 216 T CA -0.813 61.247 62.100 -0.066 0.000 1.007 216 T CB 1.692 70.648 68.868 0.146 0.000 1.253 216 T HN 0.463 nan 8.240 nan 0.000 0.511 217 W N 0.509 121.842 121.300 0.056 0.000 2.666 217 W HA 0.641 5.301 4.660 0.000 0.000 0.334 217 W C -0.008 176.561 176.519 0.082 0.000 1.051 217 W CA -0.641 56.735 57.345 0.051 0.000 1.224 217 W CB 2.016 31.527 29.460 0.084 0.000 1.405 217 W HN 0.710 nan 8.180 nan 0.000 0.513 218 Q N 2.383 122.430 119.800 0.411 0.000 2.375 218 Q HA 0.301 4.641 4.340 0.000 0.000 0.271 218 Q C -0.620 175.444 176.000 0.106 0.000 1.074 218 Q CA -0.959 54.987 55.803 0.238 0.000 0.808 218 Q CB 1.978 30.847 28.738 0.219 0.000 1.327 218 Q HN 0.577 nan 8.270 nan 0.000 0.441 219 L N 4.876 126.131 121.223 0.053 0.000 2.858 219 L HA 0.058 4.398 4.340 0.000 0.000 0.243 219 L C -0.026 176.802 176.870 -0.071 0.000 1.416 219 L CA 1.051 55.850 54.840 -0.067 0.000 1.182 219 L CB -1.440 40.616 42.059 -0.005 0.000 1.564 219 L HN 0.884 nan 8.230 nan 0.000 0.436 220 N N -1.341 117.315 118.700 -0.073 0.000 2.732 220 N HA -0.236 4.504 4.740 0.000 0.000 0.250 220 N C 0.630 176.162 175.510 0.037 0.000 1.097 220 N CA 1.493 54.534 53.050 -0.015 0.000 0.812 220 N CB -1.590 36.878 38.487 -0.031 0.000 1.148 220 N HN 0.594 nan 8.380 nan 0.000 0.572 221 G N -1.936 106.899 108.800 0.059 0.000 4.040 221 G HA2 -0.051 3.909 3.960 0.000 0.000 0.192 221 G HA3 -0.051 3.909 3.960 0.000 0.000 0.192 221 G C -0.330 174.617 174.900 0.078 0.000 0.963 221 G CA 0.115 45.258 45.100 0.073 0.000 0.886 221 G HN 0.587 nan 8.290 nan 0.000 0.333 222 E N 1.266 121.503 120.200 0.062 0.000 2.371 222 E HA 0.502 4.852 4.350 0.000 0.000 0.257 222 E C -0.183 176.475 176.600 0.097 0.000 1.134 222 E CA -0.298 56.142 56.400 0.067 0.000 0.919 222 E CB 0.583 30.311 29.700 0.047 0.000 1.025 222 E HN 0.292 nan 8.360 nan 0.000 0.438 223 E N 1.882 122.136 120.200 0.091 0.000 2.053 223 E HA 0.077 4.427 4.350 0.000 0.000 0.297 223 E C -0.428 176.244 176.600 0.119 0.000 1.173 223 E CA 0.195 56.660 56.400 0.109 0.000 1.219 223 E CB -0.416 29.334 29.700 0.083 0.000 1.103 223 E HN 0.364 nan 8.360 nan 0.000 0.476 224 L N 3.086 124.401 121.223 0.153 0.000 2.717 224 L HA -0.038 4.302 4.340 0.000 0.000 0.281 224 L C 0.377 177.353 176.870 0.176 0.000 1.329 224 L CA 0.497 55.439 54.840 0.169 0.000 1.202 224 L CB -0.221 41.981 42.059 0.238 0.000 1.425 224 L HN 0.634 nan 8.230 nan 0.000 0.438 225 I N 0.090 120.736 120.570 0.126 0.000 3.623 225 I HA -0.144 4.026 4.170 0.000 0.000 0.253 225 I C 2.066 178.234 176.117 0.085 0.000 1.144 225 I CA 0.097 61.464 61.300 0.112 0.000 1.461 225 I CB -0.220 37.835 38.000 0.091 0.000 1.575 225 I HN 0.498 nan 8.210 nan 0.000 0.445 226 Q N 1.344 121.184 119.800 0.066 0.000 2.336 226 Q HA -0.270 4.070 4.340 0.000 0.000 0.218 226 Q C -0.416 175.611 176.000 0.045 0.000 1.011 226 Q CA 2.026 57.858 55.803 0.049 0.000 0.949 226 Q CB -0.655 28.107 28.738 0.041 0.000 0.965 226 Q HN 0.451 nan 8.270 nan 0.000 0.419 227 D N 0.344 120.775 120.400 0.053 0.000 2.613 227 D HA 0.401 5.041 4.640 0.000 0.000 0.312 227 D C -0.330 176.001 176.300 0.053 0.000 1.202 227 D CA 0.012 54.037 54.000 0.042 0.000 0.825 227 D CB 0.439 41.254 40.800 0.026 0.000 1.113 227 D HN 0.279 nan 8.370 nan 0.000 0.502 228 M N -0.247 119.397 119.600 0.073 0.000 2.660 228 M HA 0.462 4.942 4.480 0.000 0.000 0.276 228 M C -0.387 175.973 176.300 0.100 0.000 1.044 228 M CA -0.872 54.491 55.300 0.106 0.000 0.901 228 M CB 1.890 34.590 32.600 0.167 0.000 1.648 228 M HN -0.274 nan 8.290 nan 0.000 0.520 229 E N 2.152 122.441 120.200 0.149 0.000 2.263 229 E HA 0.577 4.927 4.350 0.000 0.000 0.268 229 E C -1.838 174.805 176.600 0.071 0.000 0.884 229 E CA -0.554 55.934 56.400 0.146 0.000 0.766 229 E CB 2.602 32.484 29.700 0.303 0.000 1.196 229 E HN 0.508 nan 8.360 nan 0.000 0.416 230 L N -0.677 120.484 121.223 -0.104 0.000 2.371 230 L HA 0.809 5.149 4.340 0.000 0.000 0.262 230 L C -0.480 176.137 176.870 -0.421 0.000 1.006 230 L CA -1.316 53.377 54.840 -0.244 0.000 0.818 230 L CB 1.590 43.581 42.059 -0.114 0.000 1.354 230 L HN 0.180 nan 8.230 nan 0.000 0.415 231 V N -1.618 117.956 119.914 -0.566 0.000 2.482 231 V HA 0.537 4.657 4.120 0.000 0.000 0.295 231 V C 0.004 175.931 176.094 -0.278 0.000 1.026 231 V CA -0.605 61.385 62.300 -0.517 0.000 0.856 231 V CB 1.134 32.417 31.823 -0.900 0.000 1.001 231 V HN 1.043 nan 8.190 nan 0.000 0.424 232 E N 3.332 123.438 120.200 -0.156 0.000 2.975 232 E HA -0.071 4.279 4.350 0.000 0.000 0.269 232 E C 0.370 176.953 176.600 -0.028 0.000 0.905 232 E CA 0.564 56.924 56.400 -0.067 0.000 0.967 232 E CB 0.467 30.141 29.700 -0.043 0.000 0.925 232 E HN 0.888 nan 8.360 nan 0.000 0.507 233 T N 4.579 119.160 114.554 0.044 0.000 2.856 233 T HA 0.028 4.378 4.350 0.000 0.000 0.329 233 T C 0.239 175.038 174.700 0.165 0.000 1.094 233 T CA 0.317 62.508 62.100 0.152 0.000 1.112 233 T CB 0.253 69.253 68.868 0.221 0.000 1.009 233 T HN 0.542 nan 8.240 nan 0.000 0.550 234 R N 1.423 122.040 120.500 0.195 0.000 2.725 234 R HA 0.513 4.853 4.340 0.000 0.000 0.277 234 R C -3.303 172.916 176.300 -0.136 0.000 0.987 234 R CA -2.425 53.715 56.100 0.066 0.000 0.901 234 R CB 1.559 31.881 30.300 0.037 0.000 1.207 234 R HN 0.295 nan 8.270 nan 0.000 0.463 235 P HA 0.084 nan 4.420 nan 0.000 0.282 235 P C -0.014 177.039 177.300 -0.412 0.000 1.274 235 P CA 0.021 62.667 63.100 -0.757 0.000 0.770 235 P CB 1.711 33.102 31.700 -0.515 0.000 0.867 236 A N 4.385 126.957 122.820 -0.413 0.000 1.821 236 A HA 0.234 4.554 4.320 0.000 0.000 0.215 236 A C 1.678 179.166 177.584 -0.160 0.000 1.214 236 A CA 2.231 54.151 52.037 -0.195 0.000 0.608 236 A CB -1.277 17.639 19.000 -0.140 0.000 0.862 236 A HN 0.591 nan 8.150 nan 0.000 0.448 237 G N -1.761 106.940 108.800 -0.166 0.000 3.827 237 G HA2 -0.032 3.928 3.960 0.000 0.000 0.218 237 G HA3 -0.032 3.928 3.960 0.000 0.000 0.218 237 G C 0.120 174.964 174.900 -0.093 0.000 0.892 237 G CA 0.784 45.814 45.100 -0.118 0.000 0.857 237 G HN 0.610 nan 8.290 nan 0.000 0.508 238 D N 0.789 121.139 120.400 -0.083 0.000 2.615 238 D HA 0.392 5.032 4.640 0.000 0.000 0.236 238 D C 1.465 177.738 176.300 -0.046 0.000 1.233 238 D CA 0.419 54.386 54.000 -0.055 0.000 0.829 238 D CB 0.104 40.881 40.800 -0.038 0.000 1.024 238 D HN 1.250 nan 8.370 nan 0.000 0.490 239 G N 0.866 109.632 108.800 -0.056 0.000 2.195 239 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 239 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 239 G C 0.545 175.531 174.900 0.143 0.000 0.984 239 G CA 0.504 45.617 45.100 0.022 0.000 0.633 239 G HN 0.740 nan 8.290 nan 0.000 0.525 240 T N -1.782 112.784 114.554 0.020 0.000 2.910 240 T HA 0.835 5.185 4.350 0.000 0.000 0.279 240 T C 0.004 174.611 174.700 -0.155 0.000 0.989 240 T CA -0.648 61.505 62.100 0.087 0.000 0.968 240 T CB 2.164 71.051 68.868 0.032 0.000 1.135 240 T HN 0.391 nan 8.240 nan 0.000 0.562 241 F N -0.487 119.134 119.950 -0.547 0.000 2.740 241 F HA 0.690 5.217 4.527 0.000 0.000 0.357 241 F C 0.185 175.694 175.800 -0.484 0.000 1.141 241 F CA -0.997 56.631 58.000 -0.621 0.000 1.044 241 F CB 1.832 40.321 39.000 -0.853 0.000 1.430 241 F HN 0.653 nan 8.300 nan 0.000 0.518 242 Q N 0.297 120.180 119.800 0.138 0.000 2.482 242 Q HA 0.611 4.951 4.340 0.000 0.000 0.286 242 Q C -1.709 174.600 176.000 0.515 0.000 1.007 242 Q CA -1.295 54.809 55.803 0.502 0.000 0.801 242 Q CB 3.934 32.872 28.738 0.333 0.000 1.455 242 Q HN 0.530 nan 8.270 nan 0.000 0.398 243 K N 1.123 121.812 120.400 0.482 0.000 2.622 243 K HA 0.413 4.734 4.320 0.000 0.000 0.273 243 K C -2.155 174.572 176.600 0.211 0.000 0.957 243 K CA -0.562 55.861 56.287 0.226 0.000 0.861 243 K CB 1.678 34.289 32.500 0.185 0.000 1.405 243 K HN 0.745 nan 8.250 nan 0.000 0.406 244 W N 1.569 122.838 121.300 -0.052 0.000 3.167 244 W HA 0.822 5.482 4.660 0.000 0.000 0.324 244 W C -1.791 174.601 176.519 -0.212 0.000 1.230 244 W CA -0.944 56.246 57.345 -0.258 0.000 1.184 244 W CB 1.262 30.288 29.460 -0.724 0.000 1.414 244 W HN 0.705 nan 8.180 nan 0.000 0.551 245 A N 2.028 125.012 122.820 0.273 0.000 2.485 245 A HA 0.948 5.268 4.320 0.000 0.000 0.292 245 A C -0.510 177.350 177.584 0.459 0.000 1.147 245 A CA -0.260 51.941 52.037 0.273 0.000 0.750 245 A CB 1.733 20.746 19.000 0.022 0.000 1.331 245 A HN 1.395 nan 8.150 nan 0.000 0.419 246 S N -1.605 114.428 115.700 0.555 0.000 2.683 246 S HA 0.692 5.162 4.470 0.000 0.000 0.264 246 S C -1.196 173.520 174.600 0.194 0.000 1.066 246 S CA 0.009 58.549 58.200 0.567 0.000 0.846 246 S CB 0.569 63.892 63.200 0.205 0.000 1.114 246 S HN 2.357 nan 8.310 nan 0.000 0.476 247 V N -0.111 119.716 119.914 -0.145 0.000 3.301 247 V HA 0.709 4.830 4.120 0.000 0.000 0.291 247 V C -1.288 174.599 176.094 -0.346 0.000 1.549 247 V CA -0.179 62.006 62.300 -0.192 0.000 1.061 247 V CB 1.634 33.370 31.823 -0.144 0.000 1.154 247 V HN 1.950 nan 8.190 nan 0.000 0.466 248 V N 2.039 121.795 119.914 -0.264 0.000 2.732 248 V HA 0.902 5.022 4.120 0.000 0.000 0.297 248 V C -0.143 175.726 176.094 -0.375 0.000 1.060 248 V CA 0.346 62.467 62.300 -0.298 0.000 1.038 248 V CB 1.018 32.728 31.823 -0.188 0.000 1.003 248 V HN 1.903 nan 8.190 nan 0.000 0.481 249 V N 0.489 120.146 119.914 -0.429 0.000 3.087 249 V HA 0.780 4.900 4.120 0.000 0.000 0.306 249 V C -3.082 172.849 176.094 -0.272 0.000 1.187 249 V CA -2.408 59.619 62.300 -0.455 0.000 0.999 249 V CB 1.898 33.153 31.823 -0.947 0.000 1.049 249 V HN 0.764 nan 8.190 nan 0.000 0.431 250 P HA 0.419 nan 4.420 nan 0.000 0.278 250 P C 0.011 177.267 177.300 -0.073 0.000 1.238 250 P CA -0.377 62.666 63.100 -0.095 0.000 0.794 250 P CB 0.664 32.330 31.700 -0.057 0.000 0.955 251 L N 1.496 122.691 121.223 -0.047 0.000 2.483 251 L HA 0.091 4.431 4.340 0.000 0.000 0.277 251 L C 1.796 178.673 176.870 0.011 0.000 1.248 251 L CA 1.068 55.907 54.840 -0.003 0.000 0.825 251 L CB -0.732 41.331 42.059 0.007 0.000 1.096 251 L HN 0.784 nan 8.230 nan 0.000 0.512 252 G N 0.619 109.455 108.800 0.060 0.000 2.186 252 G HA2 -0.327 3.633 3.960 0.000 0.000 0.266 252 G HA3 -0.327 3.633 3.960 0.000 0.000 0.266 252 G C 0.892 175.816 174.900 0.040 0.000 0.982 252 G CA 0.939 46.086 45.100 0.077 0.000 0.670 252 G HN 0.731 nan 8.290 nan 0.000 0.533 253 K N -0.838 119.599 120.400 0.062 0.000 2.464 253 K HA 0.187 4.507 4.320 0.000 0.000 0.206 253 K C 1.859 178.721 176.600 0.436 0.000 1.186 253 K CA 0.411 56.727 56.287 0.047 0.000 0.990 253 K CB 0.368 32.888 32.500 0.033 0.000 1.003 253 K HN 0.256 nan 8.250 nan 0.000 0.562 254 E N 1.695 122.075 120.200 0.301 0.000 2.037 254 E HA -0.301 4.049 4.350 0.000 0.000 0.214 254 E C 1.677 178.594 176.600 0.528 0.000 1.041 254 E CA 1.707 58.277 56.400 0.283 0.000 0.872 254 E CB -0.330 29.526 29.700 0.259 0.000 0.785 254 E HN 0.079 nan 8.360 nan 0.000 0.476 255 Q N -0.548 119.567 119.800 0.525 0.000 2.421 255 Q HA -0.204 4.136 4.340 0.000 0.000 0.215 255 Q C 0.876 176.992 176.000 0.195 0.000 0.994 255 Q CA 1.403 57.402 55.803 0.326 0.000 0.909 255 Q CB -0.345 28.485 28.738 0.155 0.000 0.920 255 Q HN 0.471 nan 8.270 nan 0.000 0.451 256 Y N -1.711 118.707 120.300 0.196 0.000 2.470 256 Y HA 0.176 4.726 4.550 0.000 0.000 0.284 256 Y C -0.547 175.287 175.900 -0.109 0.000 1.188 256 Y CA -0.289 57.834 58.100 0.038 0.000 1.269 256 Y CB 0.017 38.460 38.460 -0.029 0.000 1.094 256 Y HN -0.042 nan 8.280 nan 0.000 0.518 257 Y N -0.110 120.292 120.300 0.171 0.000 2.364 257 Y HA 0.481 5.031 4.550 0.000 0.000 0.340 257 Y C 0.397 176.426 175.900 0.214 0.000 0.975 257 Y CA -1.648 56.518 58.100 0.111 0.000 1.089 257 Y CB 1.571 39.963 38.460 -0.114 0.000 1.192 257 Y HN -0.132 nan 8.280 nan 0.000 0.454 258 T N -0.606 114.155 114.554 0.344 0.000 2.829 258 T HA 0.540 4.890 4.350 0.000 0.000 0.280 258 T C -0.758 174.036 174.700 0.157 0.000 0.999 258 T CA -0.810 61.407 62.100 0.195 0.000 0.983 258 T CB 1.209 70.038 68.868 -0.065 0.000 0.968 258 T HN 0.766 nan 8.240 nan 0.000 0.446 259 C N 4.026 123.230 119.300 -0.160 0.000 2.411 259 C HA 0.725 5.185 4.460 0.000 0.000 0.330 259 C C -0.823 173.766 174.990 -0.669 0.000 1.224 259 C CA -0.385 58.232 59.018 -0.668 0.000 1.770 259 C CB -0.082 26.980 27.740 -1.130 0.000 2.297 259 C HN 1.024 nan 8.230 nan 0.000 0.507 260 H N 3.132 121.981 119.070 -0.369 0.000 2.538 260 H HA 0.574 5.130 4.556 0.000 0.000 0.353 260 H C -0.879 174.040 175.328 -0.681 0.000 1.109 260 H CA -0.399 55.361 56.048 -0.480 0.000 1.192 260 H CB 1.961 31.436 29.762 -0.478 0.000 1.555 260 H HN 0.520 nan 8.280 nan 0.000 0.518 261 V N 4.962 124.572 119.914 -0.507 0.000 2.349 261 V HA 0.155 4.275 4.120 0.000 0.000 0.284 261 V C -1.036 174.834 176.094 -0.373 0.000 1.014 261 V CA -0.751 61.288 62.300 -0.436 0.000 0.826 261 V CB 0.310 31.984 31.823 -0.249 0.000 1.009 261 V HN 0.543 nan 8.190 nan 0.000 0.431 262 Y N 3.963 124.248 120.300 -0.024 0.000 2.385 262 Y HA 0.682 5.232 4.550 0.000 0.000 0.341 262 Y C 0.115 176.044 175.900 0.049 0.000 0.965 262 Y CA -0.719 57.380 58.100 -0.000 0.000 1.180 262 Y CB 0.746 39.199 38.460 -0.011 0.000 1.139 262 Y HN 0.742 nan 8.280 nan 0.000 0.502 263 H N 2.006 121.119 119.070 0.072 0.000 2.966 263 H HA 0.164 4.720 4.556 0.000 0.000 0.347 263 H C 0.575 175.930 175.328 0.045 0.000 1.048 263 H CA -1.083 54.982 56.048 0.028 0.000 1.295 263 H CB 1.475 31.217 29.762 -0.034 0.000 1.744 263 H HN 0.693 nan 8.280 nan 0.000 0.513 264 Q N 2.556 122.113 119.800 -0.405 0.000 2.468 264 Q HA -0.122 4.219 4.340 0.000 0.000 0.216 264 Q C 0.746 176.607 176.000 -0.233 0.000 0.991 264 Q CA 1.789 57.418 55.803 -0.291 0.000 0.900 264 Q CB -0.046 28.523 28.738 -0.282 0.000 0.930 264 Q HN 0.698 nan 8.270 nan 0.000 0.473 265 G N 0.568 109.207 108.800 -0.270 0.000 3.088 265 G HA2 0.246 4.206 3.960 0.000 0.000 0.217 265 G HA3 0.246 4.206 3.960 0.000 0.000 0.217 265 G C 0.119 175.067 174.900 0.079 0.000 1.159 265 G CA -0.488 44.615 45.100 0.004 0.000 0.760 265 G HN 0.184 nan 8.290 nan 0.000 0.550 266 L N 1.870 123.133 121.223 0.066 0.000 2.257 266 L HA 0.259 4.600 4.340 0.000 0.000 0.290 266 L C -1.002 175.896 176.870 0.047 0.000 1.044 266 L CA -1.830 53.055 54.840 0.075 0.000 0.810 266 L CB 2.001 44.114 42.059 0.091 0.000 1.193 266 L HN -0.049 nan 8.230 nan 0.000 0.425 267 P HA -0.164 nan 4.420 nan 0.000 0.220 267 P C -0.319 176.999 177.300 0.030 0.000 1.144 267 P CA 1.318 64.436 63.100 0.030 0.000 0.800 267 P CB 0.133 31.851 31.700 0.029 0.000 0.772 268 E N -3.100 117.124 120.200 0.040 0.000 2.390 268 E HA 0.521 4.871 4.350 0.000 0.000 0.280 268 E C -3.231 173.405 176.600 0.061 0.000 0.992 268 E CA -3.206 53.221 56.400 0.044 0.000 0.790 268 E CB -0.468 29.252 29.700 0.034 0.000 1.248 268 E HN -0.215 nan 8.360 nan 0.000 0.447 269 P HA 0.138 nan 4.420 nan 0.000 0.271 269 P C -0.473 176.838 177.300 0.018 0.000 1.238 269 P CA -0.172 62.989 63.100 0.102 0.000 0.794 269 P CB 0.455 32.295 31.700 0.234 0.000 0.959 270 L N 0.431 121.623 121.223 -0.051 0.000 2.331 270 L HA 0.435 4.775 4.340 0.000 0.000 0.275 270 L C 0.097 176.990 176.870 0.037 0.000 1.022 270 L CA -0.276 54.552 54.840 -0.020 0.000 0.812 270 L CB 1.621 43.651 42.059 -0.048 0.000 1.257 270 L HN 0.252 nan 8.230 nan 0.000 0.435 271 T N 4.037 118.637 114.554 0.077 0.000 2.864 271 T HA 0.526 4.876 4.350 0.000 0.000 0.310 271 T C -0.301 174.416 174.700 0.027 0.000 1.040 271 T CA -0.400 61.770 62.100 0.116 0.000 0.977 271 T CB 0.671 69.656 68.868 0.196 0.000 0.976 271 T HN 0.249 nan 8.240 nan 0.000 0.459 272 L N 3.222 124.420 121.223 -0.041 0.000 2.325 272 L HA 0.741 5.081 4.340 0.000 0.000 0.278 272 L C 0.256 177.189 176.870 0.105 0.000 1.023 272 L CA -1.011 53.846 54.840 0.028 0.000 0.811 272 L CB 1.799 43.860 42.059 0.004 0.000 1.249 272 L HN 0.395 nan 8.230 nan 0.000 0.431 273 R N 0.916 121.521 120.500 0.174 0.000 2.626 273 R HA 0.308 4.648 4.340 0.000 0.000 0.274 273 R C -1.730 174.736 176.300 0.277 0.000 1.031 273 R CA -0.594 55.651 56.100 0.242 0.000 0.898 273 R CB 2.330 32.712 30.300 0.138 0.000 1.222 273 R HN 0.577 nan 8.270 nan 0.000 0.455 274 W N 0.000 121.390 121.300 0.151 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.407 57.345 0.103 0.000 1.226 274 W CB 0.000 29.526 29.460 0.110 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535