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 1fzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFISVGYVDN TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE CEVGSDGRLL RGYQQYAYDG XDYIALNEDL 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.700 174.900 -0.334 0.000 0.946 1 G CA 0.000 44.996 45.100 -0.173 0.000 0.502 2 P HA 0.334 nan 4.420 nan 0.000 0.272 2 P C -1.077 175.913 177.300 -0.516 0.000 1.230 2 P CA 0.169 63.109 63.100 -0.267 0.000 0.788 2 P CB 1.028 32.654 31.700 -0.124 0.000 0.949 3 H N -1.063 118.020 119.070 0.022 0.000 2.985 3 H HA 0.481 5.037 4.556 -0.001 0.000 0.360 3 H C -0.221 175.141 175.328 0.057 0.000 1.221 3 H CA -0.455 55.615 56.048 0.037 0.000 1.121 3 H CB 2.193 31.970 29.762 0.025 0.000 1.854 3 H HN 0.515 nan 8.280 nan 0.000 0.551 4 S N 1.046 116.879 115.700 0.221 0.000 2.595 4 S HA 0.571 5.040 4.470 -0.001 0.000 0.281 4 S C -1.429 173.283 174.600 0.187 0.000 1.117 4 S CA -0.890 57.420 58.200 0.183 0.000 0.873 4 S CB 2.392 65.712 63.200 0.200 0.000 1.108 4 S HN 0.352 nan 8.310 nan 0.000 0.477 5 L N 1.546 122.872 121.223 0.172 0.000 2.372 5 L HA 0.724 5.063 4.340 -0.001 0.000 0.274 5 L C -0.819 176.172 176.870 0.202 0.000 0.988 5 L CA -0.258 54.697 54.840 0.192 0.000 0.833 5 L CB 1.257 43.456 42.059 0.233 0.000 1.236 5 L HN 0.910 nan 8.230 nan 0.000 0.410 6 R N 3.961 124.585 120.500 0.207 0.000 2.744 6 R HA 0.618 4.958 4.340 -0.001 0.000 0.279 6 R C -1.763 174.588 176.300 0.085 0.000 0.977 6 R CA -0.672 55.547 56.100 0.198 0.000 0.906 6 R CB 2.254 32.692 30.300 0.230 0.000 1.197 6 R HN 0.488 nan 8.270 nan 0.000 0.463 7 Y N 1.238 121.657 120.300 0.198 0.000 2.361 7 Y HA 0.434 4.983 4.550 -0.001 0.000 0.337 7 Y C -0.834 175.076 175.900 0.016 0.000 0.965 7 Y CA -0.641 57.605 58.100 0.243 0.000 1.091 7 Y CB 1.427 40.019 38.460 0.220 0.000 1.182 7 Y HN 0.391 nan 8.280 nan 0.000 0.450 8 F N 3.025 123.167 119.950 0.320 0.000 2.388 8 F HA 0.625 5.151 4.527 -0.001 0.000 0.358 8 F C -0.434 175.410 175.800 0.073 0.000 1.122 8 F CA -1.086 57.024 58.000 0.183 0.000 1.056 8 F CB 1.178 40.283 39.000 0.176 0.000 1.155 8 F HN 0.061 nan 8.300 nan 0.000 0.461 9 V N 2.536 122.499 119.914 0.083 0.000 2.604 9 V HA 0.704 4.823 4.120 -0.001 0.000 0.305 9 V C -0.338 175.616 176.094 -0.234 0.000 1.043 9 V CA -0.552 61.645 62.300 -0.172 0.000 0.888 9 V CB 2.223 33.898 31.823 -0.246 0.000 0.995 9 V HN 0.791 nan 8.190 nan 0.000 0.429 10 T N 2.974 117.302 114.554 -0.376 0.000 2.933 10 T HA 0.780 5.130 4.350 -0.001 0.000 0.305 10 T C -0.663 173.884 174.700 -0.255 0.000 1.092 10 T CA -0.455 61.505 62.100 -0.233 0.000 1.008 10 T CB 1.872 70.672 68.868 -0.113 0.000 1.102 10 T HN 0.998 nan 8.240 nan 0.000 0.469 11 A N 2.250 125.038 122.820 -0.052 0.000 2.359 11 A HA 0.800 5.120 4.320 -0.001 0.000 0.303 11 A C -1.059 176.601 177.584 0.127 0.000 1.066 11 A CA -0.653 51.447 52.037 0.107 0.000 0.730 11 A CB 1.126 20.293 19.000 0.279 0.000 1.211 11 A HN 0.678 nan 8.150 nan 0.000 0.439 12 V N 2.545 122.521 119.914 0.105 0.000 2.483 12 V HA 0.531 4.650 4.120 -0.001 0.000 0.297 12 V C 0.511 176.661 176.094 0.093 0.000 1.027 12 V CA -0.462 61.890 62.300 0.087 0.000 0.855 12 V CB 1.626 33.471 31.823 0.036 0.000 0.995 12 V HN 1.095 nan 8.190 nan 0.000 0.424 13 S N 4.658 120.423 115.700 0.109 0.000 2.603 13 S HA 0.664 5.133 4.470 -0.001 0.000 0.268 13 S C 0.047 174.681 174.600 0.057 0.000 1.317 13 S CA -0.776 57.483 58.200 0.099 0.000 1.012 13 S CB 0.789 64.072 63.200 0.137 0.000 0.926 13 S HN 0.921 nan 8.310 nan 0.000 0.539 14 R N -0.479 120.050 120.500 0.048 0.000 2.818 14 R HA 0.360 4.699 4.340 -0.001 0.000 0.258 14 R C -3.462 172.854 176.300 0.027 0.000 1.797 14 R CA -1.592 54.523 56.100 0.026 0.000 1.532 14 R CB -0.116 30.195 30.300 0.018 0.000 1.413 14 R HN 0.338 nan 8.270 nan 0.000 0.622 15 P HA -0.018 nan 4.420 nan 0.000 0.261 15 P C 0.969 178.281 177.300 0.019 0.000 1.173 15 P CA 1.855 64.974 63.100 0.031 0.000 0.760 15 P CB 0.765 32.486 31.700 0.035 0.000 0.783 16 G N 2.492 111.303 108.800 0.019 0.000 2.205 16 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.261 16 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.261 16 G C 0.462 175.368 174.900 0.010 0.000 0.980 16 G CA 0.130 45.238 45.100 0.013 0.000 0.632 16 G HN 0.517 nan 8.290 nan 0.000 0.533 17 L N 0.320 121.551 121.223 0.012 0.000 3.014 17 L HA 0.557 4.896 4.340 -0.001 0.000 0.263 17 L C 1.411 178.289 176.870 0.013 0.000 1.207 17 L CA 0.304 55.149 54.840 0.009 0.000 1.017 17 L CB 0.215 42.278 42.059 0.006 0.000 1.360 17 L HN 1.105 nan 8.230 nan 0.000 0.560 18 G N 0.252 109.063 108.800 0.017 0.000 2.472 18 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.205 18 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.205 18 G C -0.696 174.222 174.900 0.029 0.000 1.270 18 G CA -0.875 44.237 45.100 0.020 0.000 0.974 18 G HN 0.035 nan 8.290 nan 0.000 0.542 19 E N 1.165 121.384 120.200 0.032 0.000 2.392 19 E HA 0.415 4.764 4.350 -0.001 0.000 0.259 19 E C -2.016 174.619 176.600 0.059 0.000 1.108 19 E CA -1.187 55.240 56.400 0.045 0.000 0.916 19 E CB 0.127 29.853 29.700 0.044 0.000 0.989 19 E HN 0.266 nan 8.360 nan 0.000 0.432 20 P HA 0.063 nan 4.420 nan 0.000 0.269 20 P C -0.233 177.134 177.300 0.112 0.000 1.215 20 P CA 0.074 63.234 63.100 0.100 0.000 0.780 20 P CB 0.501 32.282 31.700 0.134 0.000 0.898 21 R N 2.091 122.649 120.500 0.098 0.000 2.357 21 R HA 0.495 4.835 4.340 -0.001 0.000 0.296 21 R C -1.299 175.092 176.300 0.151 0.000 1.052 21 R CA -0.390 55.765 56.100 0.091 0.000 0.988 21 R CB 0.118 30.437 30.300 0.031 0.000 1.025 21 R HN 0.386 nan 8.270 nan 0.000 0.469 22 F N 5.973 125.931 119.950 0.013 0.000 2.518 22 F HA 0.559 5.086 4.527 -0.001 0.000 0.323 22 F C -1.379 174.437 175.800 0.025 0.000 1.129 22 F CA -0.728 57.281 58.000 0.015 0.000 0.920 22 F CB 1.043 40.085 39.000 0.071 0.000 1.160 22 F HN 0.351 nan 8.300 nan 0.000 0.440 23 I N 4.708 124.832 120.570 -0.744 0.000 2.619 23 I HA 0.450 4.620 4.170 -0.001 0.000 0.292 23 I C -1.119 174.602 176.117 -0.660 0.000 1.100 23 I CA -0.767 60.227 61.300 -0.511 0.000 1.043 23 I CB 2.541 40.391 38.000 -0.250 0.000 1.239 23 I HN 0.649 nan 8.210 nan 0.000 0.420 24 S N 4.970 120.463 115.700 -0.346 0.000 2.647 24 S HA 0.805 5.274 4.470 -0.001 0.000 0.300 24 S C -1.047 173.611 174.600 0.097 0.000 1.129 24 S CA -0.645 57.482 58.200 -0.120 0.000 1.029 24 S CB 1.733 64.916 63.200 -0.027 0.000 1.007 24 S HN 0.279 nan 8.310 nan 0.000 0.484 25 V N 2.417 122.459 119.914 0.214 0.000 2.588 25 V HA 0.845 4.964 4.120 -0.001 0.000 0.304 25 V C 0.690 176.938 176.094 0.256 0.000 1.042 25 V CA -0.406 61.998 62.300 0.174 0.000 0.877 25 V CB 1.760 33.652 31.823 0.116 0.000 0.996 25 V HN 1.133 nan 8.190 nan 0.000 0.425 26 G N 2.667 111.453 108.800 -0.024 0.000 2.388 26 G HA2 0.691 4.651 3.960 -0.001 0.000 0.330 26 G HA3 0.691 4.651 3.960 -0.001 0.000 0.330 26 G C -1.785 173.092 174.900 -0.037 0.000 1.142 26 G CA -0.355 44.612 45.100 -0.221 0.000 0.908 26 G HN 0.471 nan 8.290 nan 0.000 0.473 27 Y N 0.146 120.658 120.300 0.354 0.000 2.477 27 Y HA 0.482 5.031 4.550 -0.001 0.000 0.347 27 Y C -0.188 175.878 175.900 0.277 0.000 0.981 27 Y CA -0.825 57.535 58.100 0.433 0.000 1.033 27 Y CB 2.866 41.540 38.460 0.357 0.000 1.245 27 Y HN 0.358 nan 8.280 nan 0.000 0.455 28 V N 4.356 124.461 119.914 0.318 0.000 2.357 28 V HA 0.324 4.443 4.120 -0.001 0.000 0.284 28 V C -0.325 175.944 176.094 0.290 0.000 1.018 28 V CA -0.590 61.788 62.300 0.130 0.000 0.841 28 V CB 0.725 32.504 31.823 -0.074 0.000 0.991 28 V HN 0.978 nan 8.190 nan 0.000 0.437 29 D N 3.948 124.514 120.400 0.277 0.000 3.639 29 D HA -0.263 4.376 4.640 -0.001 0.000 0.162 29 D C 0.661 177.136 176.300 0.293 0.000 1.054 29 D CA 1.944 56.104 54.000 0.266 0.000 1.085 29 D CB -0.378 40.596 40.800 0.290 0.000 0.547 29 D HN 0.773 nan 8.370 nan 0.000 0.595 30 N N 0.092 118.969 118.700 0.296 0.000 2.279 30 N HA 0.265 5.004 4.740 -0.001 0.000 0.226 30 N C -0.817 175.054 175.510 0.602 0.000 1.126 30 N CA 0.359 53.601 53.050 0.319 0.000 0.846 30 N CB 0.648 39.187 38.487 0.086 0.000 1.050 30 N HN 0.399 nan 8.380 nan 0.000 0.502 31 T N -2.756 112.186 114.554 0.646 0.000 2.848 31 T HA 0.295 4.644 4.350 -0.001 0.000 0.285 31 T C -0.410 174.568 174.700 0.462 0.000 0.995 31 T CA -0.956 61.492 62.100 0.579 0.000 0.970 31 T CB 2.201 71.369 68.868 0.499 0.000 0.976 31 T HN 0.030 nan 8.240 nan 0.000 0.441 32 E N 2.044 122.344 120.200 0.167 0.000 2.384 32 E HA 0.253 4.603 4.350 -0.001 0.000 0.266 32 E C -0.262 176.344 176.600 0.010 0.000 1.012 32 E CA -0.461 55.778 56.400 -0.268 0.000 0.901 32 E CB 0.294 29.788 29.700 -0.343 0.000 0.967 32 E HN 0.753 nan 8.360 nan 0.000 0.435 33 F N 3.686 123.492 119.950 -0.241 0.000 2.834 33 F HA 0.256 4.783 4.527 -0.001 0.000 0.332 33 F C -0.615 175.070 175.800 -0.193 0.000 1.056 33 F CA -0.178 57.656 58.000 -0.277 0.000 1.178 33 F CB 0.246 39.057 39.000 -0.314 0.000 1.037 33 F HN 0.158 nan 8.300 nan 0.000 0.580 34 V N 0.444 119.911 119.914 -0.746 0.000 3.178 34 V HA 0.928 5.048 4.120 -0.001 0.000 0.302 34 V C -1.206 174.872 176.094 -0.028 0.000 1.262 34 V CA -1.031 61.055 62.300 -0.356 0.000 1.030 34 V CB 1.921 33.439 31.823 -0.508 0.000 1.074 34 V HN 0.686 nan 8.190 nan 0.000 0.438 35 R N 1.743 122.396 120.500 0.255 0.000 2.664 35 R HA 0.789 5.128 4.340 -0.001 0.000 0.266 35 R C -2.247 174.030 176.300 -0.039 0.000 1.046 35 R CA -0.544 55.636 56.100 0.132 0.000 0.885 35 R CB 1.264 31.545 30.300 -0.031 0.000 1.254 35 R HN 1.195 nan 8.270 nan 0.000 0.465 36 F N 1.921 121.597 119.950 -0.457 0.000 2.539 36 F HA 0.584 5.110 4.527 -0.001 0.000 0.318 36 F C -1.492 174.152 175.800 -0.260 0.000 1.135 36 F CA -0.631 57.064 58.000 -0.509 0.000 0.915 36 F CB 2.188 40.661 39.000 -0.879 0.000 1.176 36 F HN 0.710 nan 8.300 nan 0.000 0.440 37 D N 3.069 123.016 120.400 -0.755 0.000 2.620 37 D HA 0.157 4.796 4.640 -0.001 0.000 0.252 37 D C 0.537 176.477 176.300 -0.600 0.000 1.207 37 D CA -0.051 53.660 54.000 -0.480 0.000 0.884 37 D CB 2.122 42.749 40.800 -0.288 0.000 1.262 37 D HN 0.557 nan 8.370 nan 0.000 0.552 38 S N 2.396 117.894 115.700 -0.337 0.000 2.500 38 S HA -0.143 4.327 4.470 -0.001 0.000 0.239 38 S C 0.883 175.403 174.600 -0.134 0.000 0.989 38 S CA 0.709 58.802 58.200 -0.178 0.000 0.951 38 S CB 0.102 63.374 63.200 0.121 0.000 0.759 38 S HN 0.347 nan 8.310 nan 0.000 0.523 39 D N 1.865 122.183 120.400 -0.136 0.000 2.328 39 D HA 0.444 5.083 4.640 -0.001 0.000 0.226 39 D C 0.708 176.941 176.300 -0.112 0.000 1.066 39 D CA 0.304 54.247 54.000 -0.095 0.000 0.861 39 D CB 0.267 41.024 40.800 -0.072 0.000 0.912 39 D HN 0.608 nan 8.370 nan 0.000 0.521 40 A N 0.355 123.076 122.820 -0.165 0.000 2.332 40 A HA 0.190 4.510 4.320 -0.001 0.000 0.258 40 A C 1.517 179.036 177.584 -0.108 0.000 1.087 40 A CA -0.304 51.645 52.037 -0.148 0.000 0.802 40 A CB 0.713 19.592 19.000 -0.202 0.000 1.042 40 A HN -0.021 nan 8.150 nan 0.000 0.489 41 E N 0.788 120.938 120.200 -0.083 0.000 2.033 41 E HA -0.217 4.132 4.350 -0.001 0.000 0.199 41 E C 0.528 177.097 176.600 -0.051 0.000 1.011 41 E CA 2.239 58.604 56.400 -0.058 0.000 0.815 41 E CB -0.058 29.613 29.700 -0.049 0.000 0.755 41 E HN 0.714 nan 8.360 nan 0.000 0.451 42 N N -0.137 118.529 118.700 -0.057 0.000 2.804 42 N HA 0.274 5.013 4.740 -0.001 0.000 0.251 42 N C -2.841 172.636 175.510 -0.054 0.000 1.250 42 N CA -2.037 50.991 53.050 -0.036 0.000 0.820 42 N CB 1.062 39.539 38.487 -0.018 0.000 1.156 42 N HN -0.126 nan 8.380 nan 0.000 0.512 43 P HA -0.008 nan 4.420 nan 0.000 0.257 43 P C -0.746 176.563 177.300 0.015 0.000 1.162 43 P CA 0.561 63.536 63.100 -0.209 0.000 0.762 43 P CB 0.364 31.930 31.700 -0.222 0.000 0.753 44 R N 2.403 122.896 120.500 -0.011 0.000 2.680 44 R HA 0.320 4.660 4.340 -0.001 0.000 0.269 44 R C -1.094 175.399 176.300 0.322 0.000 1.026 44 R CA -0.908 55.333 56.100 0.236 0.000 0.889 44 R CB 0.822 31.195 30.300 0.122 0.000 1.241 44 R HN 0.319 nan 8.270 nan 0.000 0.463 45 Y N 1.562 122.119 120.300 0.429 0.000 2.377 45 Y HA 0.155 4.705 4.550 -0.001 0.000 0.330 45 Y C 0.337 176.391 175.900 0.257 0.000 1.108 45 Y CA 0.568 58.917 58.100 0.414 0.000 1.308 45 Y CB 0.784 39.487 38.460 0.406 0.000 1.216 45 Y HN 0.375 nan 8.280 nan 0.000 0.518 46 E N 6.482 126.891 120.200 0.347 0.000 2.277 46 E HA 0.374 4.723 4.350 -0.001 0.000 0.266 46 E C -2.671 173.882 176.600 -0.078 0.000 0.901 46 E CA -2.425 53.938 56.400 -0.062 0.000 0.782 46 E CB 1.807 31.439 29.700 -0.112 0.000 1.228 46 E HN 0.334 nan 8.360 nan 0.000 0.424 47 P HA 0.171 nan 4.420 nan 0.000 0.279 47 P C -0.306 176.889 177.300 -0.176 0.000 1.239 47 P CA -0.333 62.657 63.100 -0.184 0.000 0.789 47 P CB 1.186 32.708 31.700 -0.297 0.000 0.933 48 R N 0.716 121.111 120.500 -0.175 0.000 2.531 48 R HA 0.421 4.760 4.340 -0.001 0.000 0.316 48 R C 0.256 176.444 176.300 -0.187 0.000 0.955 48 R CA -0.167 55.834 56.100 -0.166 0.000 1.120 48 R CB 0.758 30.964 30.300 -0.156 0.000 1.361 48 R HN 0.530 nan 8.270 nan 0.000 0.534 49 A N 0.756 123.392 122.820 -0.306 0.000 2.371 49 A HA 0.509 4.828 4.320 -0.001 0.000 0.311 49 A C 0.765 178.055 177.584 -0.490 0.000 1.068 49 A CA -0.586 51.182 52.037 -0.448 0.000 0.744 49 A CB 2.074 20.580 19.000 -0.823 0.000 1.239 49 A HN -0.020 nan 8.150 nan 0.000 0.435 50 R N 1.742 122.074 120.500 -0.280 0.000 2.117 50 R HA -0.139 4.201 4.340 -0.001 0.000 0.243 50 R C 1.641 177.905 176.300 -0.060 0.000 1.143 50 R CA 2.863 58.890 56.100 -0.121 0.000 0.968 50 R CB -0.292 30.008 30.300 -0.002 0.000 0.863 50 R HN 0.936 nan 8.270 nan 0.000 0.444 51 W N -1.572 119.763 121.300 0.060 0.000 2.611 51 W HA -0.024 4.635 4.660 -0.001 0.000 0.251 51 W C 0.626 177.209 176.519 0.108 0.000 1.265 51 W CA -0.006 57.380 57.345 0.068 0.000 1.295 51 W CB -0.658 28.833 29.460 0.052 0.000 1.129 51 W HN 0.004 nan 8.180 nan 0.000 0.630 52 M N 2.301 121.795 119.600 -0.176 0.000 2.686 52 M HA -0.107 4.372 4.480 -0.001 0.000 0.246 52 M C 1.972 178.396 176.300 0.207 0.000 1.096 52 M CA 1.042 56.351 55.300 0.015 0.000 1.076 52 M CB -1.181 31.376 32.600 -0.071 0.000 1.504 52 M HN 0.314 nan 8.290 nan 0.000 0.524 53 E N -0.438 119.845 120.200 0.139 0.000 2.409 53 E HA -0.198 4.152 4.350 -0.001 0.000 0.198 53 E C 1.207 177.916 176.600 0.183 0.000 1.024 53 E CA 0.736 57.225 56.400 0.149 0.000 0.861 53 E CB -0.310 29.440 29.700 0.083 0.000 0.788 53 E HN 0.583 nan 8.360 nan 0.000 0.521 54 Q N 0.455 120.371 119.800 0.193 0.000 2.472 54 Q HA 0.028 4.368 4.340 -0.001 0.000 0.208 54 Q C 0.025 176.112 176.000 0.145 0.000 0.958 54 Q CA 0.358 56.261 55.803 0.166 0.000 0.932 54 Q CB 0.327 29.172 28.738 0.178 0.000 1.007 54 Q HN 0.240 nan 8.270 nan 0.000 0.508 55 E N 0.434 120.716 120.200 0.137 0.000 2.313 55 E HA 0.274 4.624 4.350 -0.001 0.000 0.272 55 E C 0.107 176.808 176.600 0.169 0.000 1.038 55 E CA -0.121 56.296 56.400 0.029 0.000 0.863 55 E CB 1.181 30.609 29.700 -0.453 0.000 1.060 55 E HN 0.181 nan 8.360 nan 0.000 0.402 56 G N 1.774 110.666 108.800 0.153 0.000 2.588 56 G HA2 0.190 4.149 3.960 -0.001 0.000 0.281 56 G HA3 0.190 4.149 3.960 -0.001 0.000 0.281 56 G C -1.460 173.613 174.900 0.288 0.000 1.236 56 G CA -0.861 44.363 45.100 0.206 0.000 0.969 56 G HN 0.316 nan 8.290 nan 0.000 0.504 57 P HA -0.113 nan 4.420 nan 0.000 0.220 57 P C 1.180 178.639 177.300 0.265 0.000 1.148 57 P CA 1.144 64.450 63.100 0.343 0.000 0.803 57 P CB 0.285 32.120 31.700 0.224 0.000 0.782 58 E N -0.851 119.455 120.200 0.177 0.000 2.150 58 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 58 E C 2.032 178.671 176.600 0.066 0.000 0.985 58 E CA 0.568 57.037 56.400 0.115 0.000 0.814 58 E CB -0.468 29.290 29.700 0.098 0.000 0.752 58 E HN 0.153 nan 8.360 nan 0.000 0.466 59 Y N -0.305 119.931 120.300 -0.106 0.000 2.114 59 Y HA -0.229 4.321 4.550 -0.001 0.000 0.284 59 Y C 1.554 177.235 175.900 -0.364 0.000 1.143 59 Y CA 2.115 60.024 58.100 -0.319 0.000 1.135 59 Y CB -0.594 37.554 38.460 -0.520 0.000 0.980 59 Y HN 0.109 nan 8.280 nan 0.000 0.499 60 W N 0.409 121.873 121.300 0.273 0.000 2.363 60 W HA -0.122 4.538 4.660 -0.001 0.000 0.296 60 W C 2.431 178.992 176.519 0.071 0.000 1.212 60 W CA 1.156 58.610 57.345 0.181 0.000 1.260 60 W CB -0.419 29.162 29.460 0.202 0.000 1.131 60 W HN 0.106 nan 8.180 nan 0.000 0.530 61 E N 0.945 121.278 120.200 0.222 0.000 2.072 61 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 61 E C 2.014 178.632 176.600 0.030 0.000 0.985 61 E CA 1.462 57.941 56.400 0.130 0.000 0.801 61 E CB -0.163 29.601 29.700 0.106 0.000 0.750 61 E HN 0.162 nan 8.360 nan 0.000 0.452 62 R N 0.074 120.535 120.500 -0.065 0.000 2.073 62 R HA -0.039 4.301 4.340 -0.001 0.000 0.229 62 R C 2.208 178.390 176.300 -0.198 0.000 1.120 62 R CA 1.254 57.268 56.100 -0.143 0.000 0.967 62 R CB -0.168 30.009 30.300 -0.205 0.000 0.862 62 R HN 0.147 nan 8.270 nan 0.000 0.436 63 E N 0.146 120.165 120.200 -0.301 0.000 2.106 63 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 63 E C 1.981 178.619 176.600 0.064 0.000 0.984 63 E CA 1.358 57.590 56.400 -0.280 0.000 0.806 63 E CB -0.236 29.114 29.700 -0.585 0.000 0.750 63 E HN 0.268 nan 8.360 nan 0.000 0.458 64 T N 1.804 116.446 114.554 0.147 0.000 2.708 64 T HA -0.156 4.193 4.350 -0.001 0.000 0.266 64 T C 1.926 176.623 174.700 -0.006 0.000 1.037 64 T CA 1.264 63.464 62.100 0.166 0.000 1.146 64 T CB -0.131 68.874 68.868 0.229 0.000 0.865 64 T HN 0.239 nan 8.240 nan 0.000 0.435 65 Q N 0.673 120.464 119.800 -0.016 0.000 2.084 65 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 65 Q C 2.412 178.348 176.000 -0.107 0.000 0.978 65 Q CA 1.195 56.966 55.803 -0.053 0.000 0.844 65 Q CB -0.158 28.555 28.738 -0.042 0.000 0.898 65 Q HN 0.486 nan 8.270 nan 0.000 0.426 66 K N 0.360 120.688 120.400 -0.121 0.000 2.097 66 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 66 K C 2.139 178.625 176.600 -0.191 0.000 1.050 66 K CA 1.031 57.232 56.287 -0.143 0.000 0.938 66 K CB -0.138 32.270 32.500 -0.153 0.000 0.718 66 K HN 0.125 nan 8.250 nan 0.000 0.442 67 A N 2.069 124.737 122.820 -0.254 0.000 1.902 67 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 67 A C 1.890 179.058 177.584 -0.694 0.000 1.181 67 A CA 1.453 53.164 52.037 -0.544 0.000 0.623 67 A CB -0.264 18.073 19.000 -1.104 0.000 0.818 67 A HN 0.181 nan 8.150 nan 0.000 0.443 68 K N -0.769 119.333 120.400 -0.497 0.000 2.148 68 K HA -0.082 4.237 4.320 -0.001 0.000 0.204 68 K C 2.062 178.517 176.600 -0.241 0.000 1.050 68 K CA 0.946 57.065 56.287 -0.280 0.000 0.942 68 K CB -0.331 32.112 32.500 -0.094 0.000 0.724 68 K HN 0.482 nan 8.250 nan 0.000 0.446 69 G N 1.536 110.207 108.800 -0.215 0.000 2.394 69 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.215 69 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.215 69 G C 1.330 176.117 174.900 -0.187 0.000 1.165 69 G CA 0.457 45.460 45.100 -0.162 0.000 0.784 69 G HN 0.188 nan 8.290 nan 0.000 0.535 70 N N 0.604 119.162 118.700 -0.238 0.000 2.166 70 N HA -0.094 4.646 4.740 -0.001 0.000 0.186 70 N C 2.025 177.282 175.510 -0.421 0.000 1.019 70 N CA 1.185 54.136 53.050 -0.164 0.000 0.856 70 N CB -0.335 38.127 38.487 -0.042 0.000 0.993 70 N HN 0.611 nan 8.380 nan 0.000 0.426 71 E N 0.657 120.314 120.200 -0.906 0.000 2.058 71 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 71 E C 1.406 177.842 176.600 -0.272 0.000 0.997 71 E CA 1.077 56.928 56.400 -0.914 0.000 0.801 71 E CB 0.188 29.569 29.700 -0.532 0.000 0.746 71 E HN 0.250 nan 8.360 nan 0.000 0.450 72 Q N 0.061 119.754 119.800 -0.178 0.000 2.123 72 Q HA -0.099 4.241 4.340 -0.001 0.000 0.199 72 Q C 2.451 178.420 176.000 -0.051 0.000 0.966 72 Q CA 1.551 57.307 55.803 -0.078 0.000 0.845 72 Q CB -0.183 28.512 28.738 -0.071 0.000 0.907 72 Q HN 0.377 nan 8.270 nan 0.000 0.439 73 S N -0.327 115.333 115.700 -0.067 0.000 2.383 73 S HA -0.065 4.405 4.470 -0.001 0.000 0.227 73 S C 1.869 176.404 174.600 -0.108 0.000 1.026 73 S CA 0.602 58.744 58.200 -0.098 0.000 0.981 73 S CB -0.563 62.550 63.200 -0.145 0.000 0.818 73 S HN 0.207 nan 8.310 nan 0.000 0.472 74 F N 2.236 122.166 119.950 -0.034 0.000 2.293 74 F HA 0.202 4.728 4.527 -0.001 0.000 0.300 74 F C 2.749 178.576 175.800 0.044 0.000 1.086 74 F CA 0.983 59.018 58.000 0.058 0.000 1.375 74 F CB -0.286 38.813 39.000 0.166 0.000 1.045 74 F HN 0.171 nan 8.300 nan 0.000 0.516 75 R N 0.329 120.927 120.500 0.162 0.000 2.073 75 R HA -0.135 4.205 4.340 -0.001 0.000 0.234 75 R C 2.016 178.341 176.300 0.041 0.000 1.134 75 R CA 1.709 57.869 56.100 0.101 0.000 0.952 75 R CB -0.574 29.761 30.300 0.058 0.000 0.850 75 R HN 0.156 nan 8.270 nan 0.000 0.433 76 V N 1.711 121.622 119.914 -0.004 0.000 2.358 76 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 76 V C 1.707 177.750 176.094 -0.084 0.000 1.047 76 V CA 2.014 64.285 62.300 -0.047 0.000 1.035 76 V CB -0.505 31.279 31.823 -0.065 0.000 0.658 76 V HN 0.385 nan 8.190 nan 0.000 0.452 77 D N 0.220 120.565 120.400 -0.092 0.000 2.123 77 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 77 D C 2.148 178.368 176.300 -0.134 0.000 0.992 77 D CA 1.257 55.169 54.000 -0.146 0.000 0.833 77 D CB -0.239 40.469 40.800 -0.153 0.000 0.954 77 D HN 0.346 nan 8.370 nan 0.000 0.455 78 L N 0.365 121.580 121.223 -0.013 0.000 2.042 78 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 78 L C 2.682 179.520 176.870 -0.053 0.000 1.076 78 L CA 1.085 55.940 54.840 0.025 0.000 0.749 78 L CB -0.300 41.834 42.059 0.125 0.000 0.893 78 L HN -0.021 nan 8.230 nan 0.000 0.432 79 R N -0.360 120.102 120.500 -0.062 0.000 2.073 79 R HA -0.156 4.183 4.340 -0.001 0.000 0.234 79 R C 2.218 178.410 176.300 -0.179 0.000 1.134 79 R CA 2.006 58.054 56.100 -0.085 0.000 0.952 79 R CB -0.304 29.957 30.300 -0.064 0.000 0.850 79 R HN 0.262 nan 8.270 nan 0.000 0.433 80 T N 1.618 116.011 114.554 -0.267 0.000 2.720 80 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 80 T C 1.641 175.920 174.700 -0.700 0.000 1.037 80 T CA 1.200 63.014 62.100 -0.478 0.000 1.144 80 T CB -0.139 68.403 68.868 -0.544 0.000 0.864 80 T HN 0.084 nan 8.240 nan 0.000 0.444 81 L N 0.614 121.494 121.223 -0.572 0.000 2.141 81 L HA 0.098 4.437 4.340 -0.001 0.000 0.209 81 L C 2.269 179.029 176.870 -0.182 0.000 1.094 81 L CA 1.137 55.680 54.840 -0.495 0.000 0.763 81 L CB -0.925 40.706 42.059 -0.712 0.000 0.908 81 L HN 0.285 nan 8.230 nan 0.000 0.437 82 L N -1.208 119.922 121.223 -0.155 0.000 2.079 82 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 82 L C 2.445 179.303 176.870 -0.019 0.000 1.081 82 L CA 1.351 56.157 54.840 -0.056 0.000 0.752 82 L CB -1.137 40.892 42.059 -0.049 0.000 0.896 82 L HN 0.417 nan 8.230 nan 0.000 0.433 83 G N -1.268 107.476 108.800 -0.093 0.000 2.394 83 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.215 83 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.215 83 G C 1.319 176.249 174.900 0.050 0.000 1.165 83 G CA 0.195 45.272 45.100 -0.039 0.000 0.784 83 G HN 0.176 nan 8.290 nan 0.000 0.535 84 Y N -0.020 120.187 120.300 -0.155 0.000 2.224 84 Y HA -0.032 4.518 4.550 -0.001 0.000 0.289 84 Y C 2.167 177.870 175.900 -0.328 0.000 1.146 84 Y CA 0.139 58.062 58.100 -0.296 0.000 1.182 84 Y CB -0.779 37.395 38.460 -0.477 0.000 0.983 84 Y HN 0.305 nan 8.280 nan 0.000 0.524 85 Y N -0.468 119.906 120.300 0.123 0.000 2.457 85 Y HA 0.125 4.674 4.550 -0.001 0.000 0.263 85 Y C 0.932 176.871 175.900 0.065 0.000 1.164 85 Y CA -0.168 57.989 58.100 0.096 0.000 1.274 85 Y CB -0.394 38.141 38.460 0.126 0.000 1.097 85 Y HN 0.087 nan 8.280 nan 0.000 0.523 86 N N 1.504 120.296 118.700 0.154 0.000 2.738 86 N HA -0.232 4.508 4.740 -0.001 0.000 0.249 86 N C -0.947 174.628 175.510 0.109 0.000 1.047 86 N CA 0.580 53.691 53.050 0.103 0.000 0.707 86 N CB -0.929 37.610 38.487 0.086 0.000 0.937 86 N HN 0.502 nan 8.380 nan 0.000 0.545 87 Q N -0.446 119.417 119.800 0.105 0.000 2.248 87 Q HA 0.569 4.908 4.340 -0.001 0.000 0.263 87 Q C 0.262 176.310 176.000 0.079 0.000 1.007 87 Q CA -0.607 55.253 55.803 0.096 0.000 0.877 87 Q CB 1.328 30.107 28.738 0.067 0.000 1.315 87 Q HN 0.487 nan 8.270 nan 0.000 0.454 88 S N -0.032 115.729 115.700 0.101 0.000 2.632 88 S HA 0.227 4.696 4.470 -0.001 0.000 0.267 88 S C 0.375 175.038 174.600 0.104 0.000 1.276 88 S CA -0.694 57.557 58.200 0.086 0.000 0.998 88 S CB 0.935 64.181 63.200 0.076 0.000 0.953 88 S HN 0.566 nan 8.310 nan 0.000 0.547 89 K N 0.535 120.981 120.400 0.076 0.000 2.487 89 K HA 0.099 4.419 4.320 -0.001 0.000 0.192 89 K C 1.616 178.266 176.600 0.082 0.000 1.027 89 K CA 0.471 56.805 56.287 0.079 0.000 1.054 89 K CB -0.333 32.198 32.500 0.050 0.000 0.824 89 K HN 0.824 nan 8.250 nan 0.000 0.510 90 G N 0.819 109.667 108.800 0.079 0.000 2.683 90 G HA2 0.010 3.970 3.960 -0.001 0.000 0.213 90 G HA3 0.010 3.970 3.960 -0.001 0.000 0.213 90 G C 0.580 175.507 174.900 0.046 0.000 1.142 90 G CA -0.032 45.101 45.100 0.055 0.000 0.793 90 G HN 0.277 nan 8.290 nan 0.000 0.534 91 G N -0.252 108.592 108.800 0.074 0.000 2.434 91 G HA2 0.431 4.390 3.960 -0.001 0.000 0.330 91 G HA3 0.431 4.390 3.960 -0.001 0.000 0.330 91 G C -0.455 174.391 174.900 -0.091 0.000 1.155 91 G CA -0.120 44.962 45.100 -0.029 0.000 0.917 91 G HN 0.172 nan 8.290 nan 0.000 0.493 92 S N -0.120 115.445 115.700 -0.224 0.000 2.562 92 S HA 0.516 4.986 4.470 -0.001 0.000 0.275 92 S C -0.421 173.899 174.600 -0.468 0.000 1.281 92 S CA -0.644 57.443 58.200 -0.188 0.000 1.045 92 S CB 0.225 63.355 63.200 -0.117 0.000 0.962 92 S HN 0.571 nan 8.310 nan 0.000 0.503 93 H N 1.474 120.540 119.070 -0.006 0.000 2.946 93 H HA 0.484 5.040 4.556 -0.001 0.000 0.365 93 H C -0.836 174.483 175.328 -0.015 0.000 1.197 93 H CA -0.618 55.392 56.048 -0.064 0.000 1.131 93 H CB 1.980 31.747 29.762 0.008 0.000 1.849 93 H HN 0.547 nan 8.280 nan 0.000 0.555 94 T N 2.147 116.722 114.554 0.036 0.000 2.886 94 T HA 0.478 4.827 4.350 -0.001 0.000 0.292 94 T C 0.148 174.957 174.700 0.182 0.000 1.012 94 T CA -0.569 61.581 62.100 0.083 0.000 0.982 94 T CB 1.305 70.178 68.868 0.009 0.000 1.018 94 T HN 0.286 nan 8.240 nan 0.000 0.451 95 I N 2.675 123.394 120.570 0.248 0.000 2.474 95 I HA 0.445 4.614 4.170 -0.001 0.000 0.294 95 I C -0.197 176.036 176.117 0.194 0.000 1.005 95 I CA -0.693 60.797 61.300 0.317 0.000 1.113 95 I CB 1.938 40.200 38.000 0.435 0.000 1.289 95 I HN 0.436 nan 8.210 nan 0.000 0.436 96 Q N 4.651 124.558 119.800 0.177 0.000 2.372 96 Q HA 0.759 5.098 4.340 -0.001 0.000 0.273 96 Q C -1.602 174.412 176.000 0.023 0.000 1.078 96 Q CA -0.793 55.062 55.803 0.086 0.000 0.806 96 Q CB 3.568 32.369 28.738 0.104 0.000 1.332 96 Q HN 0.379 nan 8.270 nan 0.000 0.435 97 V N 2.072 121.950 119.914 -0.059 0.000 2.808 97 V HA 0.540 4.660 4.120 -0.001 0.000 0.308 97 V C -1.358 174.699 176.094 -0.062 0.000 1.099 97 V CA -0.813 61.387 62.300 -0.166 0.000 0.920 97 V CB 2.021 33.619 31.823 -0.375 0.000 1.014 97 V HN 0.682 nan 8.190 nan 0.000 0.425 98 I N 3.128 123.678 120.570 -0.033 0.000 2.418 98 I HA 0.794 4.963 4.170 -0.001 0.000 0.287 98 I C -0.296 175.878 176.117 0.095 0.000 1.008 98 I CA 0.330 61.565 61.300 -0.109 0.000 1.104 98 I CB 1.894 39.786 38.000 -0.179 0.000 1.264 98 I HN 0.634 nan 8.210 nan 0.000 0.438 99 S N 4.606 120.387 115.700 0.135 0.000 2.526 99 S HA 1.021 5.490 4.470 -0.001 0.000 0.293 99 S C -0.290 174.462 174.600 0.253 0.000 1.092 99 S CA -0.384 57.972 58.200 0.261 0.000 0.980 99 S CB 1.784 65.143 63.200 0.266 0.000 1.048 99 S HN 1.116 nan 8.310 nan 0.000 0.483 100 G N -0.021 108.794 108.800 0.025 0.000 2.322 100 G HA2 0.531 4.490 3.960 -0.001 0.000 0.295 100 G HA3 0.531 4.490 3.960 -0.001 0.000 0.295 100 G C -1.260 173.281 174.900 -0.598 0.000 1.369 100 G CA -0.087 44.920 45.100 -0.156 0.000 0.821 100 G HN 1.402 nan 8.290 nan 0.000 0.536 101 C N -1.108 117.996 119.300 -0.327 0.000 2.994 101 C HA 0.952 5.411 4.460 -0.001 0.000 0.305 101 C C -0.811 174.128 174.990 -0.085 0.000 1.251 101 C CA -0.973 57.881 59.018 -0.273 0.000 1.478 101 C CB 1.300 28.944 27.740 -0.161 0.000 1.922 101 C HN 0.974 nan 8.230 nan 0.000 0.472 102 E N 1.020 121.201 120.200 -0.031 0.000 2.293 102 E HA 0.673 5.022 4.350 -0.001 0.000 0.270 102 E C -0.705 175.915 176.600 0.032 0.000 0.879 102 E CA -0.736 55.695 56.400 0.052 0.000 0.756 102 E CB 2.494 32.259 29.700 0.109 0.000 1.208 102 E HN 0.935 nan 8.360 nan 0.000 0.428 103 V N -1.055 118.888 119.914 0.048 0.000 2.960 103 V HA 0.885 5.005 4.120 -0.001 0.000 0.315 103 V C 0.385 176.497 176.094 0.030 0.000 1.087 103 V CA -0.678 61.642 62.300 0.033 0.000 0.982 103 V CB 1.536 33.380 31.823 0.035 0.000 1.039 103 V HN 0.715 nan 8.190 nan 0.000 0.437 104 G N 0.744 109.553 108.800 0.015 0.000 2.535 104 G HA2 0.404 4.363 3.960 -0.001 0.000 0.282 104 G HA3 0.404 4.363 3.960 -0.001 0.000 0.282 104 G C 0.772 175.682 174.900 0.017 0.000 1.350 104 G CA 0.110 45.210 45.100 -0.001 0.000 1.039 104 G HN 0.994 nan 8.290 nan 0.000 0.509 105 S N 0.207 115.907 115.700 0.000 0.000 2.440 105 S HA -0.130 4.339 4.470 -0.001 0.000 0.238 105 S C 1.675 176.294 174.600 0.032 0.000 1.010 105 S CA 1.624 59.839 58.200 0.025 0.000 0.972 105 S CB -0.169 63.032 63.200 0.002 0.000 0.774 105 S HN 0.774 nan 8.310 nan 0.000 0.501 106 D N -0.108 120.300 120.400 0.013 0.000 2.328 106 D HA 0.239 4.879 4.640 -0.001 0.000 0.221 106 D C 1.226 177.526 176.300 -0.001 0.000 1.072 106 D CA 0.630 54.632 54.000 0.003 0.000 0.850 106 D CB -0.596 40.201 40.800 -0.005 0.000 0.922 106 D HN 0.336 nan 8.370 nan 0.000 0.516 107 G N 0.369 109.176 108.800 0.011 0.000 2.179 107 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.260 107 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.260 107 G C 0.257 175.150 174.900 -0.011 0.000 0.977 107 G CA -0.041 45.058 45.100 -0.001 0.000 0.641 107 G HN 0.465 nan 8.290 nan 0.000 0.533 108 R N -0.450 120.045 120.500 -0.008 0.000 2.410 108 R HA 0.573 4.913 4.340 -0.001 0.000 0.288 108 R C 0.464 176.759 176.300 -0.009 0.000 1.051 108 R CA -0.898 55.194 56.100 -0.013 0.000 1.021 108 R CB 1.135 31.427 30.300 -0.013 0.000 1.032 108 R HN 0.231 nan 8.270 nan 0.000 0.481 109 L N 3.223 124.437 121.223 -0.016 0.000 2.540 109 L HA -0.048 4.292 4.340 -0.001 0.000 0.276 109 L C 0.266 177.132 176.870 -0.006 0.000 1.212 109 L CA 0.902 55.733 54.840 -0.016 0.000 0.893 109 L CB 0.339 42.381 42.059 -0.028 0.000 1.138 109 L HN 0.695 nan 8.230 nan 0.000 0.491 110 L N 4.606 125.831 121.223 0.003 0.000 2.445 110 L HA 0.318 4.658 4.340 -0.001 0.000 0.207 110 L C 0.556 177.442 176.870 0.027 0.000 1.053 110 L CA 0.030 54.879 54.840 0.015 0.000 0.841 110 L CB -0.096 41.977 42.059 0.023 0.000 1.074 110 L HN 0.779 nan 8.230 nan 0.000 0.479 111 R N -0.899 119.619 120.500 0.031 0.000 2.690 111 R HA 0.628 4.967 4.340 -0.001 0.000 0.269 111 R C -1.178 175.112 176.300 -0.018 0.000 1.037 111 R CA -0.705 55.427 56.100 0.053 0.000 0.877 111 R CB 1.133 31.516 30.300 0.139 0.000 1.255 111 R HN -0.106 nan 8.270 nan 0.000 0.467 112 G N 0.784 109.570 108.800 -0.024 0.000 2.612 112 G HA2 0.751 4.710 3.960 -0.001 0.000 0.298 112 G HA3 0.751 4.710 3.960 -0.001 0.000 0.298 112 G C -1.800 173.072 174.900 -0.048 0.000 1.336 112 G CA -0.851 44.134 45.100 -0.192 0.000 0.953 112 G HN 0.648 nan 8.290 nan 0.000 0.482 113 Y N -1.854 118.507 120.300 0.101 0.000 2.641 113 Y HA 0.798 5.347 4.550 -0.001 0.000 0.333 113 Y C -0.848 175.156 175.900 0.173 0.000 1.174 113 Y CA -1.586 56.587 58.100 0.121 0.000 1.057 113 Y CB 1.834 40.353 38.460 0.099 0.000 1.322 113 Y HN 0.685 nan 8.280 nan 0.000 0.457 114 Q N 1.444 121.506 119.800 0.438 0.000 2.418 114 Q HA 0.486 4.825 4.340 -0.001 0.000 0.240 114 Q C -2.207 174.086 176.000 0.488 0.000 0.859 114 Q CA -0.376 55.686 55.803 0.432 0.000 0.916 114 Q CB 1.784 30.786 28.738 0.441 0.000 1.448 114 Q HN 0.809 nan 8.270 nan 0.000 0.439 115 Q N 2.367 122.414 119.800 0.412 0.000 2.372 115 Q HA 0.508 4.848 4.340 -0.001 0.000 0.273 115 Q C -1.514 174.740 176.000 0.423 0.000 1.078 115 Q CA -0.769 55.292 55.803 0.430 0.000 0.806 115 Q CB 2.270 31.173 28.738 0.274 0.000 1.332 115 Q HN 0.519 nan 8.270 nan 0.000 0.435 116 Y N 0.153 120.647 120.300 0.324 0.000 2.528 116 Y HA 0.814 5.363 4.550 -0.001 0.000 0.335 116 Y C -0.241 175.848 175.900 0.316 0.000 1.093 116 Y CA -0.788 57.511 58.100 0.332 0.000 1.134 116 Y CB 2.223 40.919 38.460 0.394 0.000 1.253 116 Y HN 0.706 nan 8.280 nan 0.000 0.478 117 A N 1.539 124.622 122.820 0.438 0.000 2.515 117 A HA 0.665 4.985 4.320 -0.001 0.000 0.298 117 A C -2.516 175.283 177.584 0.358 0.000 1.059 117 A CA -0.644 51.610 52.037 0.362 0.000 0.698 117 A CB 1.267 20.408 19.000 0.234 0.000 1.289 117 A HN 0.599 nan 8.150 nan 0.000 0.404 118 Y N 1.278 121.678 120.300 0.166 0.000 2.361 118 Y HA 0.460 5.010 4.550 -0.001 0.000 0.337 118 Y C -0.259 175.673 175.900 0.054 0.000 0.965 118 Y CA -0.964 57.177 58.100 0.069 0.000 1.091 118 Y CB 1.228 39.687 38.460 -0.001 0.000 1.182 118 Y HN 0.877 nan 8.280 nan 0.000 0.450 119 D N 4.045 124.229 120.400 -0.360 0.000 2.708 119 D HA -0.134 4.505 4.640 -0.001 0.000 0.236 119 D C 0.594 176.826 176.300 -0.114 0.000 1.146 119 D CA 2.096 55.908 54.000 -0.312 0.000 0.662 119 D CB -1.053 39.462 40.800 -0.474 0.000 1.059 119 D HN 1.285 nan 8.370 nan 0.000 0.428 123 Y N 2.226 122.641 120.300 0.191 0.000 2.687 123 Y HA 0.560 5.109 4.550 -0.001 0.000 0.246 123 Y C -0.203 175.743 175.900 0.077 0.000 1.061 123 Y CA 0.311 58.509 58.100 0.164 0.000 1.400 123 Y CB 0.731 39.323 38.460 0.220 0.000 1.325 123 Y HN 0.505 nan 8.280 nan 0.000 0.498 124 I N 0.521 121.192 120.570 0.169 0.000 2.894 124 I HA 0.674 4.844 4.170 -0.001 0.000 0.302 124 I C -1.782 174.521 176.117 0.310 0.000 1.188 124 I CA -0.986 60.333 61.300 0.031 0.000 1.014 124 I CB 2.147 39.968 38.000 -0.299 0.000 1.242 124 I HN 0.240 nan 8.210 nan 0.000 0.430 125 A N 5.303 128.344 122.820 0.369 0.000 2.594 125 A HA 0.644 4.964 4.320 -0.001 0.000 0.295 125 A C -2.023 175.903 177.584 0.569 0.000 1.071 125 A CA -0.524 51.803 52.037 0.484 0.000 0.685 125 A CB 1.592 20.787 19.000 0.325 0.000 1.285 125 A HN 0.621 nan 8.150 nan 0.000 0.405 126 L N 1.664 123.192 121.223 0.508 0.000 2.349 126 L HA 0.359 4.699 4.340 -0.001 0.000 0.275 126 L C 0.136 177.067 176.870 0.101 0.000 1.115 126 L CA -0.128 54.814 54.840 0.170 0.000 0.820 126 L CB 0.275 42.360 42.059 0.043 0.000 1.135 126 L HN 0.712 nan 8.230 nan 0.000 0.445 127 N N 2.889 121.586 118.700 -0.005 0.000 2.381 127 N HA 0.051 4.791 4.740 -0.001 0.000 0.254 127 N C 0.722 176.237 175.510 0.010 0.000 1.264 127 N CA -0.189 52.873 53.050 0.019 0.000 0.942 127 N CB 0.554 39.037 38.487 -0.006 0.000 1.190 127 N HN 0.631 nan 8.380 nan 0.000 0.495 128 E N -0.004 120.214 120.200 0.030 0.000 2.209 128 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 128 E C 0.566 177.169 176.600 0.004 0.000 0.993 128 E CA 1.113 57.533 56.400 0.034 0.000 0.819 128 E CB -0.023 29.700 29.700 0.037 0.000 0.745 128 E HN 0.566 nan 8.360 nan 0.000 0.477 129 D N 0.527 120.915 120.400 -0.020 0.000 2.350 129 D HA -0.163 4.476 4.640 -0.001 0.000 0.216 129 D C 0.977 177.240 176.300 -0.061 0.000 0.968 129 D CA 0.387 54.366 54.000 -0.036 0.000 0.894 129 D CB -0.306 40.469 40.800 -0.041 0.000 0.909 129 D HN 0.205 nan 8.370 nan 0.000 0.520 130 L N -1.749 119.423 121.223 -0.086 0.000 4.232 130 L HA -0.297 4.042 4.340 -0.001 0.000 0.415 130 L C 0.919 177.678 176.870 -0.186 0.000 1.168 130 L CA 0.953 55.719 54.840 -0.124 0.000 0.966 130 L CB -1.730 40.288 42.059 -0.068 0.000 2.052 130 L HN 0.204 nan 8.230 nan 0.000 0.887 131 K N -1.150 119.123 120.400 -0.212 0.000 2.511 131 K HA 0.183 4.503 4.320 -0.001 0.000 0.206 131 K C 0.810 177.227 176.600 -0.306 0.000 1.333 131 K CA 0.926 57.085 56.287 -0.214 0.000 0.957 131 K CB 1.133 33.568 32.500 -0.108 0.000 1.172 131 K HN 0.463 nan 8.250 nan 0.000 0.547 132 T N -1.751 112.610 114.554 -0.321 0.000 2.930 132 T HA 0.562 4.912 4.350 -0.001 0.000 0.290 132 T C -1.140 173.346 174.700 -0.356 0.000 1.052 132 T CA -0.874 61.053 62.100 -0.289 0.000 1.017 132 T CB 1.234 70.060 68.868 -0.070 0.000 1.137 132 T HN 0.097 nan 8.240 nan 0.000 0.511 133 W N 0.026 121.376 121.300 0.085 0.000 2.639 133 W HA 0.636 5.295 4.660 -0.001 0.000 0.347 133 W C 0.133 176.670 176.519 0.031 0.000 1.067 133 W CA -0.811 56.585 57.345 0.086 0.000 1.218 133 W CB 1.946 31.467 29.460 0.101 0.000 1.393 133 W HN 0.753 nan 8.180 nan 0.000 0.557 134 T N 1.339 116.065 114.554 0.287 0.000 2.812 134 T HA 0.719 5.068 4.350 -0.001 0.000 0.282 134 T C -0.959 173.779 174.700 0.063 0.000 0.990 134 T CA -0.480 61.700 62.100 0.133 0.000 0.960 134 T CB 0.402 69.334 68.868 0.106 0.000 0.948 134 T HN 0.546 nan 8.240 nan 0.000 0.438 135 A N 3.256 126.052 122.820 -0.040 0.000 2.303 135 A HA 0.772 5.091 4.320 -0.001 0.000 0.320 135 A C 1.210 178.715 177.584 -0.131 0.000 1.192 135 A CA -0.231 51.705 52.037 -0.168 0.000 0.821 135 A CB 0.865 19.691 19.000 -0.289 0.000 1.188 135 A HN 1.093 nan 8.150 nan 0.000 0.492 136 A N 2.072 124.815 122.820 -0.130 0.000 2.067 136 A HA 0.313 4.633 4.320 -0.001 0.000 0.217 136 A C 0.648 178.202 177.584 -0.049 0.000 1.156 136 A CA 1.723 53.730 52.037 -0.049 0.000 0.683 136 A CB -0.361 18.651 19.000 0.020 0.000 0.808 136 A HN 0.944 nan 8.150 nan 0.000 0.455 137 D N -4.304 116.027 120.400 -0.115 0.000 2.664 137 D HA 0.356 4.995 4.640 -0.001 0.000 0.292 137 D C 0.458 176.650 176.300 -0.179 0.000 1.214 137 D CA -0.699 53.255 54.000 -0.076 0.000 0.932 137 D CB -0.039 40.793 40.800 0.054 0.000 1.420 137 D HN -0.098 nan 8.370 nan 0.000 0.471 138 M N -0.073 119.434 119.600 -0.154 0.000 2.374 138 M HA -0.007 4.472 4.480 -0.001 0.000 0.264 138 M C 1.793 177.875 176.300 -0.363 0.000 1.067 138 M CA 1.610 56.774 55.300 -0.226 0.000 1.103 138 M CB -0.318 32.185 32.600 -0.163 0.000 1.402 138 M HN 0.616 nan 8.290 nan 0.000 0.444 139 A N 0.387 122.965 122.820 -0.403 0.000 1.872 139 A HA 0.038 4.357 4.320 -0.001 0.000 0.214 139 A C 2.343 179.569 177.584 -0.597 0.000 1.187 139 A CA 1.606 53.293 52.037 -0.583 0.000 0.614 139 A CB -0.813 17.794 19.000 -0.655 0.000 0.826 139 A HN 0.460 nan 8.150 nan 0.000 0.442 140 A N -0.737 121.668 122.820 -0.692 0.000 2.070 140 A HA -0.007 4.312 4.320 -0.001 0.000 0.220 140 A C 2.023 179.170 177.584 -0.729 0.000 1.159 140 A CA 1.596 52.990 52.037 -1.071 0.000 0.656 140 A CB -0.492 17.747 19.000 -1.267 0.000 0.800 140 A HN 0.567 nan 8.150 nan 0.000 0.453 141 L N -0.166 120.704 121.223 -0.588 0.000 2.141 141 L HA -0.037 4.302 4.340 -0.001 0.000 0.209 141 L C 2.095 178.538 176.870 -0.711 0.000 1.094 141 L CA 1.422 55.904 54.840 -0.597 0.000 0.763 141 L CB -0.392 41.394 42.059 -0.455 0.000 0.908 141 L HN 0.446 nan 8.230 nan 0.000 0.437 142 I N -1.424 118.777 120.570 -0.615 0.000 2.252 142 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 142 I C 2.148 177.985 176.117 -0.466 0.000 1.102 142 I CA 1.491 62.479 61.300 -0.521 0.000 1.385 142 I CB -0.673 36.862 38.000 -0.775 0.000 1.064 142 I HN 0.195 nan 8.210 nan 0.000 0.414 143 T N 0.594 114.811 114.554 -0.563 0.000 2.746 143 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 143 T C 1.927 176.105 174.700 -0.870 0.000 1.039 143 T CA 1.440 63.117 62.100 -0.705 0.000 1.142 143 T CB -0.178 68.206 68.868 -0.807 0.000 0.866 143 T HN 0.288 nan 8.240 nan 0.000 0.444 144 K N 0.079 120.029 120.400 -0.749 0.000 2.032 144 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 144 K C 2.220 178.677 176.600 -0.240 0.000 1.048 144 K CA 1.519 57.468 56.287 -0.563 0.000 0.927 144 K CB -0.142 32.094 32.500 -0.440 0.000 0.712 144 K HN 0.375 nan 8.250 nan 0.000 0.441 145 H N 0.761 119.710 119.070 -0.202 0.000 2.353 145 H HA -0.065 4.490 4.556 -0.001 0.000 0.300 145 H C 1.971 177.264 175.328 -0.058 0.000 1.090 145 H CA 1.375 57.364 56.048 -0.099 0.000 1.327 145 H CB -0.046 29.649 29.762 -0.113 0.000 1.383 145 H HN 0.264 nan 8.280 nan 0.000 0.508 146 K N -0.341 120.066 120.400 0.011 0.000 2.026 146 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 146 K C 2.161 178.875 176.600 0.189 0.000 1.048 146 K CA 1.171 57.492 56.287 0.056 0.000 0.929 146 K CB -0.107 32.396 32.500 0.006 0.000 0.713 146 K HN 0.246 nan 8.250 nan 0.000 0.439 147 W N 2.006 123.223 121.300 -0.139 0.000 2.374 147 W HA -0.088 4.571 4.660 -0.001 0.000 0.288 147 W C 1.745 178.297 176.519 0.055 0.000 1.218 147 W CA 0.685 57.947 57.345 -0.138 0.000 1.245 147 W CB -0.593 28.570 29.460 -0.496 0.000 1.126 147 W HN 0.231 nan 8.180 nan 0.000 0.545 148 E N -0.538 119.847 120.200 0.308 0.000 2.107 148 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 148 E C 2.077 178.788 176.600 0.185 0.000 0.982 148 E CA 0.885 57.459 56.400 0.290 0.000 0.809 148 E CB -0.241 29.619 29.700 0.266 0.000 0.756 148 E HN 0.153 nan 8.360 nan 0.000 0.459 149 Q N -0.094 119.792 119.800 0.143 0.000 2.230 149 Q HA -0.018 4.322 4.340 -0.001 0.000 0.202 149 Q C 1.808 177.860 176.000 0.087 0.000 0.963 149 Q CA 1.063 56.921 55.803 0.092 0.000 0.866 149 Q CB 0.059 28.836 28.738 0.064 0.000 0.931 149 Q HN 0.215 nan 8.270 nan 0.000 0.452 150 A N -0.477 122.409 122.820 0.110 0.000 2.251 150 A HA 0.354 4.674 4.320 -0.001 0.000 0.209 150 A C 1.319 178.944 177.584 0.069 0.000 1.187 150 A CA 0.750 52.833 52.037 0.077 0.000 0.823 150 A CB -0.114 18.929 19.000 0.071 0.000 0.846 150 A HN 0.351 nan 8.150 nan 0.000 0.486 151 G N 0.171 109.035 108.800 0.107 0.000 2.221 151 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.265 151 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.265 151 G C 0.588 175.545 174.900 0.095 0.000 1.041 151 G CA 0.936 46.096 45.100 0.100 0.000 0.807 151 G HN 0.562 nan 8.290 nan 0.000 0.502 152 E N 0.340 120.617 120.200 0.128 0.000 2.072 152 E HA 0.134 4.484 4.350 -0.001 0.000 0.191 152 E C 2.707 179.430 176.600 0.205 0.000 0.985 152 E CA 2.276 58.714 56.400 0.063 0.000 0.801 152 E CB -0.624 28.964 29.700 -0.186 0.000 0.750 152 E HN 1.007 nan 8.360 nan 0.000 0.452 153 A N 0.781 123.809 122.820 0.347 0.000 1.908 153 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 153 A C 2.092 179.680 177.584 0.007 0.000 1.181 153 A CA 1.840 53.918 52.037 0.068 0.000 0.627 153 A CB -0.622 18.288 19.000 -0.149 0.000 0.818 153 A HN 0.386 nan 8.150 nan 0.000 0.445 154 E N -1.036 119.186 120.200 0.037 0.000 2.106 154 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 154 E C 2.315 178.932 176.600 0.028 0.000 0.984 154 E CA 1.069 57.481 56.400 0.020 0.000 0.806 154 E CB -0.138 29.577 29.700 0.026 0.000 0.750 154 E HN 0.620 nan 8.360 nan 0.000 0.458 155 R N 0.670 121.189 120.500 0.032 0.000 2.066 155 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 155 R C 2.417 178.751 176.300 0.057 0.000 1.131 155 R CA 0.883 57.000 56.100 0.027 0.000 0.955 155 R CB -0.192 30.103 30.300 -0.008 0.000 0.851 155 R HN 0.112 nan 8.270 nan 0.000 0.432 156 L N 1.335 122.594 121.223 0.059 0.000 2.046 156 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 156 L C 2.425 179.373 176.870 0.131 0.000 1.077 156 L CA 1.778 56.684 54.840 0.110 0.000 0.747 156 L CB -0.632 41.499 42.059 0.120 0.000 0.896 156 L HN 0.128 nan 8.230 nan 0.000 0.432 157 R N -0.549 119.982 120.500 0.051 0.000 2.091 157 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 157 R C 2.116 178.438 176.300 0.037 0.000 1.136 157 R CA 1.457 57.570 56.100 0.021 0.000 0.959 157 R CB -0.410 29.879 30.300 -0.019 0.000 0.856 157 R HN 0.530 nan 8.270 nan 0.000 0.437 158 A N 0.026 122.879 122.820 0.054 0.000 1.940 158 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 158 A C 1.971 179.605 177.584 0.083 0.000 1.176 158 A CA 1.417 53.486 52.037 0.054 0.000 0.631 158 A CB -0.769 18.264 19.000 0.056 0.000 0.814 158 A HN 0.625 nan 8.150 nan 0.000 0.446 159 Y N 0.444 120.748 120.300 0.007 0.000 2.163 159 Y HA -0.094 4.455 4.550 -0.001 0.000 0.288 159 Y C 1.903 177.820 175.900 0.027 0.000 1.136 159 Y CA 1.737 59.847 58.100 0.017 0.000 1.147 159 Y CB -0.385 38.080 38.460 0.008 0.000 0.987 159 Y HN 0.193 nan 8.280 nan 0.000 0.509 160 L N 0.149 121.303 121.223 -0.116 0.000 2.017 160 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 160 L C 2.303 179.066 176.870 -0.179 0.000 1.073 160 L CA 1.954 56.665 54.840 -0.214 0.000 0.745 160 L CB -0.557 41.473 42.059 -0.049 0.000 0.894 160 L HN 0.280 nan 8.230 nan 0.000 0.432 161 E N -0.423 119.720 120.200 -0.096 0.000 2.216 161 E HA -0.051 4.298 4.350 -0.001 0.000 0.192 161 E C 1.899 178.457 176.600 -0.069 0.000 0.988 161 E CA 0.740 57.097 56.400 -0.070 0.000 0.834 161 E CB 0.024 29.700 29.700 -0.039 0.000 0.772 161 E HN 0.556 nan 8.360 nan 0.000 0.479 162 G N 0.724 109.483 108.800 -0.069 0.000 2.571 162 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.225 162 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.225 162 G C 1.485 176.363 174.900 -0.035 0.000 1.731 162 G CA 0.497 45.575 45.100 -0.038 0.000 0.858 162 G HN 0.047 nan 8.290 nan 0.000 0.611 163 T N 0.546 115.094 114.554 -0.010 0.000 2.624 163 T HA -0.265 4.085 4.350 -0.001 0.000 0.268 163 T C 2.299 177.022 174.700 0.039 0.000 1.041 163 T CA 1.624 63.782 62.100 0.097 0.000 1.159 163 T CB -0.760 68.197 68.868 0.148 0.000 0.863 163 T HN 0.315 nan 8.240 nan 0.000 0.434 164 C N 0.857 119.951 119.300 -0.343 0.000 2.413 164 C HA -0.072 4.387 4.460 -0.001 0.000 0.277 164 C C 2.857 177.822 174.990 -0.042 0.000 1.228 164 C CA 0.750 59.615 59.018 -0.255 0.000 1.731 164 C CB -1.239 26.199 27.740 -0.503 0.000 2.042 164 C HN 0.412 nan 8.230 nan 0.000 0.468 165 V N 0.414 120.278 119.914 -0.083 0.000 2.295 165 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 165 V C 2.333 178.392 176.094 -0.058 0.000 1.049 165 V CA 2.410 64.678 62.300 -0.053 0.000 1.024 165 V CB -0.775 31.010 31.823 -0.063 0.000 0.648 165 V HN 0.599 nan 8.190 nan 0.000 0.447 166 E N -1.285 118.876 120.200 -0.065 0.000 2.077 166 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 166 E C 2.020 178.435 176.600 -0.308 0.000 0.989 166 E CA 1.742 58.041 56.400 -0.169 0.000 0.800 166 E CB -0.198 29.401 29.700 -0.169 0.000 0.746 166 E HN 0.720 nan 8.360 nan 0.000 0.452 167 W N 0.429 121.605 121.300 -0.207 0.000 2.476 167 W HA -0.036 4.624 4.660 -0.001 0.000 0.281 167 W C 2.069 178.230 176.519 -0.597 0.000 1.230 167 W CA 0.120 57.209 57.345 -0.428 0.000 1.287 167 W CB -0.376 28.914 29.460 -0.284 0.000 1.108 167 W HN 0.123 nan 8.180 nan 0.000 0.567 168 L N 1.259 122.459 121.223 -0.038 0.000 2.042 168 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 168 L C 2.239 179.051 176.870 -0.097 0.000 1.076 168 L CA 1.925 56.791 54.840 0.043 0.000 0.749 168 L CB -0.848 41.261 42.059 0.084 0.000 0.893 168 L HN -0.069 nan 8.230 nan 0.000 0.432 169 R N -0.747 119.664 120.500 -0.149 0.000 2.091 169 R HA -0.180 4.160 4.340 -0.001 0.000 0.238 169 R C 2.481 178.643 176.300 -0.231 0.000 1.136 169 R CA 1.698 57.696 56.100 -0.171 0.000 0.959 169 R CB -0.512 29.691 30.300 -0.162 0.000 0.856 169 R HN 0.409 nan 8.270 nan 0.000 0.437 170 R N 0.101 120.394 120.500 -0.345 0.000 2.081 170 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 170 R C 1.712 177.880 176.300 -0.220 0.000 1.131 170 R CA 1.554 57.436 56.100 -0.365 0.000 0.960 170 R CB -0.184 29.748 30.300 -0.613 0.000 0.856 170 R HN 0.206 nan 8.270 nan 0.000 0.436 171 Y N 0.871 121.106 120.300 -0.109 0.000 2.181 171 Y HA -0.140 4.410 4.550 -0.001 0.000 0.288 171 Y C 2.162 177.748 175.900 -0.522 0.000 1.146 171 Y CA 0.880 58.849 58.100 -0.218 0.000 1.164 171 Y CB -0.585 37.776 38.460 -0.165 0.000 0.982 171 Y HN 0.038 nan 8.280 nan 0.000 0.515 172 L N -0.032 121.040 121.223 -0.253 0.000 2.131 172 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 172 L C 2.542 179.226 176.870 -0.310 0.000 1.092 172 L CA 1.590 56.216 54.840 -0.356 0.000 0.759 172 L CB -0.448 41.415 42.059 -0.327 0.000 0.903 172 L HN 0.157 nan 8.230 nan 0.000 0.435 173 K N 0.148 120.410 120.400 -0.230 0.000 2.031 173 K HA -0.144 4.176 4.320 -0.001 0.000 0.205 173 K C 1.907 178.411 176.600 -0.161 0.000 1.049 173 K CA 1.357 57.539 56.287 -0.174 0.000 0.939 173 K CB 0.066 32.480 32.500 -0.145 0.000 0.717 173 K HN 0.221 nan 8.250 nan 0.000 0.438 174 N N 0.215 118.829 118.700 -0.144 0.000 2.142 174 N HA -0.082 4.658 4.740 -0.001 0.000 0.186 174 N C 1.336 176.761 175.510 -0.141 0.000 1.023 174 N CA 1.465 54.482 53.050 -0.055 0.000 0.852 174 N CB -0.279 38.278 38.487 0.116 0.000 0.998 174 N HN 0.347 nan 8.380 nan 0.000 0.424 175 G N 1.058 109.537 108.800 -0.535 0.000 3.702 175 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.288 175 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.288 175 G C 1.094 175.655 174.900 -0.565 0.000 1.193 175 G CA -0.317 44.249 45.100 -0.890 0.000 0.952 175 G HN 0.315 nan 8.290 nan 0.000 0.544 176 N N 1.674 120.182 118.700 -0.320 0.000 2.094 176 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 176 N C 2.154 177.585 175.510 -0.132 0.000 1.023 176 N CA 1.573 54.499 53.050 -0.207 0.000 0.857 176 N CB -0.604 37.802 38.487 -0.135 0.000 1.013 176 N HN 0.193 nan 8.380 nan 0.000 0.426 177 A N -0.047 122.716 122.820 -0.094 0.000 2.019 177 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 177 A C 2.235 179.790 177.584 -0.048 0.000 1.164 177 A CA 1.977 53.988 52.037 -0.043 0.000 0.644 177 A CB -0.770 18.224 19.000 -0.009 0.000 0.805 177 A HN 0.516 nan 8.150 nan 0.000 0.449 178 T N -0.623 113.881 114.554 -0.084 0.000 2.988 178 T HA 0.159 4.509 4.350 -0.001 0.000 0.240 178 T C 1.754 176.377 174.700 -0.128 0.000 1.014 178 T CA 0.885 62.934 62.100 -0.084 0.000 1.155 178 T CB -0.220 68.689 68.868 0.068 0.000 0.872 178 T HN 0.303 nan 8.240 nan 0.000 0.440 179 L N 0.793 121.935 121.223 -0.135 0.000 2.156 179 L HA 0.184 4.523 4.340 -0.001 0.000 0.208 179 L C 1.658 178.605 176.870 0.129 0.000 1.095 179 L CA 0.953 55.791 54.840 -0.003 0.000 0.770 179 L CB -0.304 41.632 42.059 -0.205 0.000 0.914 179 L HN 0.196 nan 8.230 nan 0.000 0.439 180 L N 0.124 121.367 121.223 0.034 0.000 2.653 180 L HA 0.151 4.490 4.340 -0.001 0.000 0.231 180 L C 1.080 178.032 176.870 0.138 0.000 1.153 180 L CA -0.266 54.632 54.840 0.097 0.000 0.933 180 L CB -0.402 41.666 42.059 0.015 0.000 1.175 180 L HN 0.288 nan 8.230 nan 0.000 0.473 181 R N -0.544 120.051 120.500 0.158 0.000 2.546 181 R HA 0.505 4.844 4.340 -0.001 0.000 0.266 181 R C -0.757 175.725 176.300 0.302 0.000 1.086 181 R CA -0.342 55.853 56.100 0.159 0.000 1.160 181 R CB 0.729 31.067 30.300 0.064 0.000 1.138 181 R HN -0.199 nan 8.270 nan 0.000 0.567 182 T N 1.051 115.759 114.554 0.256 0.000 2.937 182 T HA 0.235 4.585 4.350 -0.001 0.000 0.297 182 T C -1.626 173.250 174.700 0.293 0.000 0.991 182 T CA -0.776 61.515 62.100 0.318 0.000 0.990 182 T CB 1.327 70.330 68.868 0.225 0.000 0.991 182 T HN 0.501 nan 8.240 nan 0.000 0.440 183 D N 2.217 122.844 120.400 0.380 0.000 2.381 183 D HA 0.375 5.015 4.640 -0.001 0.000 0.235 183 D C -0.145 176.318 176.300 0.272 0.000 1.068 183 D CA -0.325 53.843 54.000 0.280 0.000 0.832 183 D CB 1.643 42.604 40.800 0.268 0.000 1.101 183 D HN 0.318 nan 8.370 nan 0.000 0.515 184 S N 2.822 118.635 115.700 0.188 0.000 2.564 184 S HA 0.298 4.767 4.470 -0.001 0.000 0.278 184 S C -2.184 172.464 174.600 0.080 0.000 1.333 184 S CA -0.892 57.382 58.200 0.124 0.000 1.048 184 S CB 0.663 63.929 63.200 0.111 0.000 0.900 184 S HN 0.274 nan 8.310 nan 0.000 0.505 185 P HA 0.252 nan 4.420 nan 0.000 0.271 185 P C -0.802 176.557 177.300 0.097 0.000 1.218 185 P CA -0.339 62.806 63.100 0.074 0.000 0.780 185 P CB 0.436 32.052 31.700 -0.140 0.000 0.901 186 K N 1.521 122.017 120.400 0.161 0.000 2.358 186 K HA 0.738 5.057 4.320 -0.001 0.000 0.260 186 K C -0.718 176.005 176.600 0.204 0.000 0.956 186 K CA -0.647 55.725 56.287 0.142 0.000 0.834 186 K CB 1.999 34.575 32.500 0.126 0.000 1.102 186 K HN 0.452 nan 8.250 nan 0.000 0.431 187 A N 2.844 125.771 122.820 0.178 0.000 2.354 187 A HA 0.731 5.051 4.320 -0.001 0.000 0.321 187 A C -1.100 176.663 177.584 0.299 0.000 1.125 187 A CA -0.587 51.586 52.037 0.225 0.000 0.799 187 A CB 0.967 20.028 19.000 0.102 0.000 1.293 187 A HN 0.931 nan 8.150 nan 0.000 0.452 188 H N -1.611 117.575 119.070 0.193 0.000 3.003 188 H HA 0.657 5.212 4.556 -0.001 0.000 0.327 188 H C -2.290 173.225 175.328 0.313 0.000 1.353 188 H CA -0.821 55.347 56.048 0.201 0.000 1.142 188 H CB 0.635 30.490 29.762 0.155 0.000 1.864 188 H HN 0.528 nan 8.280 nan 0.000 0.529 189 V N 1.863 121.975 119.914 0.331 0.000 2.604 189 V HA 0.466 4.586 4.120 -0.001 0.000 0.305 189 V C 0.360 176.734 176.094 0.466 0.000 1.043 189 V CA -0.288 62.236 62.300 0.372 0.000 0.888 189 V CB 1.674 33.788 31.823 0.486 0.000 0.995 189 V HN 1.045 nan 8.190 nan 0.000 0.429 190 T N 0.125 114.839 114.554 0.268 0.000 2.940 190 T HA 0.591 4.940 4.350 -0.001 0.000 0.288 190 T C -0.775 173.665 174.700 -0.434 0.000 1.033 190 T CA -0.624 61.493 62.100 0.030 0.000 1.033 190 T CB 1.898 70.838 68.868 0.121 0.000 1.079 190 T HN 0.757 nan 8.240 nan 0.000 0.496 191 H N 0.992 119.427 119.070 -1.057 0.000 2.589 191 H HA 0.391 4.947 4.556 -0.001 0.000 0.351 191 H C -1.331 173.372 175.328 -1.043 0.000 1.074 191 H CA -0.563 54.767 56.048 -1.196 0.000 1.203 191 H CB 1.301 29.862 29.762 -2.001 0.000 1.558 191 H HN 0.759 nan 8.280 nan 0.000 0.522 192 H N 2.700 121.462 119.070 -0.513 0.000 2.782 192 H HA 0.141 4.697 4.556 -0.001 0.000 0.347 192 H C 0.108 175.245 175.328 -0.318 0.000 1.038 192 H CA -0.544 55.344 56.048 -0.266 0.000 1.255 192 H CB 1.879 31.514 29.762 -0.212 0.000 1.623 192 H HN 0.690 nan 8.280 nan 0.000 0.525 193 S N 3.735 119.420 115.700 -0.025 0.000 2.589 193 S HA 0.527 4.996 4.470 -0.001 0.000 0.265 193 S C 0.382 174.944 174.600 -0.062 0.000 1.342 193 S CA -0.444 57.730 58.200 -0.044 0.000 1.005 193 S CB 1.450 64.668 63.200 0.031 0.000 0.909 193 S HN 0.661 nan 8.310 nan 0.000 0.555 194 R N 0.143 120.601 120.500 -0.070 0.000 2.795 194 R HA 0.593 4.932 4.340 -0.001 0.000 0.268 194 R C -2.965 173.305 176.300 -0.050 0.000 1.041 194 R CA -1.806 54.253 56.100 -0.069 0.000 0.927 194 R CB 0.533 30.774 30.300 -0.098 0.000 1.235 194 R HN 0.435 nan 8.270 nan 0.000 0.463 195 P HA 0.199 nan 4.420 nan 0.000 0.279 195 P C -0.968 176.309 177.300 -0.039 0.000 1.276 195 P CA -0.348 62.732 63.100 -0.034 0.000 0.801 195 P CB 0.439 32.121 31.700 -0.030 0.000 1.127 196 E N -0.905 119.277 120.200 -0.030 0.000 2.791 196 E HA -0.242 4.107 4.350 -0.001 0.000 0.271 196 E C -0.702 175.877 176.600 -0.035 0.000 1.044 196 E CA 0.456 56.838 56.400 -0.031 0.000 0.814 196 E CB -1.677 28.003 29.700 -0.034 0.000 1.400 196 E HN 0.497 nan 8.360 nan 0.000 0.423 197 D N -0.344 120.037 120.400 -0.032 0.000 2.699 197 D HA -0.173 4.466 4.640 -0.001 0.000 0.239 197 D C -0.265 176.004 176.300 -0.051 0.000 1.136 197 D CA 1.706 55.687 54.000 -0.031 0.000 0.668 197 D CB -0.638 40.149 40.800 -0.021 0.000 1.060 197 D HN 0.408 nan 8.370 nan 0.000 0.429 198 K N -0.949 119.407 120.400 -0.074 0.000 2.400 198 K HA 0.789 5.108 4.320 -0.001 0.000 0.246 198 K C -0.397 176.108 176.600 -0.158 0.000 0.995 198 K CA -0.958 55.260 56.287 -0.115 0.000 0.840 198 K CB 2.844 35.274 32.500 -0.117 0.000 1.293 198 K HN -0.133 nan 8.250 nan 0.000 0.445 199 V N 0.730 120.500 119.914 -0.241 0.000 2.876 199 V HA 0.347 4.466 4.120 -0.001 0.000 0.312 199 V C -0.715 175.123 176.094 -0.426 0.000 1.085 199 V CA -0.842 61.235 62.300 -0.372 0.000 0.945 199 V CB 2.317 33.835 31.823 -0.509 0.000 1.017 199 V HN 0.774 nan 8.190 nan 0.000 0.428 200 T N 5.219 119.512 114.554 -0.435 0.000 2.749 200 T HA 0.623 4.973 4.350 -0.001 0.000 0.287 200 T C -0.438 173.986 174.700 -0.459 0.000 0.970 200 T CA -0.147 61.730 62.100 -0.372 0.000 0.980 200 T CB 0.390 69.127 68.868 -0.217 0.000 0.924 200 T HN 0.338 nan 8.240 nan 0.000 0.456 201 L N 3.853 124.781 121.223 -0.491 0.000 2.296 201 L HA 0.616 4.955 4.340 -0.001 0.000 0.286 201 L C 0.323 177.072 176.870 -0.202 0.000 1.023 201 L CA -0.812 53.769 54.840 -0.432 0.000 0.812 201 L CB 1.558 43.232 42.059 -0.642 0.000 1.223 201 L HN 0.397 nan 8.230 nan 0.000 0.421 202 R N 2.697 123.205 120.500 0.013 0.000 2.439 202 R HA 0.436 4.776 4.340 -0.001 0.000 0.310 202 R C -1.386 175.046 176.300 0.221 0.000 0.955 202 R CA -0.441 55.706 56.100 0.079 0.000 0.853 202 R CB 1.697 31.882 30.300 -0.192 0.000 1.171 202 R HN 0.703 nan 8.270 nan 0.000 0.449 203 c N 6.413 125.198 118.600 0.308 0.000 2.285 203 c HA 0.546 5.116 4.570 -0.001 0.000 0.335 203 c C -0.939 173.150 174.090 -0.002 0.000 1.267 203 c CA -0.585 55.821 56.329 0.129 0.000 1.762 203 c CB -0.529 41.910 42.510 -0.118 0.000 2.365 203 c HN 0.884 nan 8.230 nan 0.000 0.527 204 W N 4.176 125.443 121.300 -0.055 0.000 2.551 204 W HA 0.620 5.279 4.660 -0.001 0.000 0.330 204 W C -0.047 176.519 176.519 0.079 0.000 1.063 204 W CA -0.417 56.933 57.345 0.007 0.000 1.222 204 W CB 1.468 30.796 29.460 -0.219 0.000 1.349 204 W HN 0.890 nan 8.180 nan 0.000 0.536 205 A N 4.502 127.600 122.820 0.464 0.000 2.332 205 A HA 0.854 5.174 4.320 -0.001 0.000 0.300 205 A C -1.314 176.625 177.584 0.591 0.000 1.153 205 A CA -0.589 51.688 52.037 0.400 0.000 0.764 205 A CB 0.493 19.626 19.000 0.223 0.000 1.174 205 A HN 0.671 nan 8.150 nan 0.000 0.467 206 L N 1.209 122.719 121.223 0.478 0.000 2.323 206 L HA 0.771 5.111 4.340 -0.001 0.000 0.265 206 L C 1.234 178.273 176.870 0.280 0.000 1.012 206 L CA -0.557 54.498 54.840 0.360 0.000 0.820 206 L CB 1.730 43.943 42.059 0.257 0.000 1.334 206 L HN 1.146 nan 8.230 nan 0.000 0.427 207 G N 1.420 110.281 108.800 0.103 0.000 2.341 207 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.292 207 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.292 207 G C -0.310 174.667 174.900 0.128 0.000 1.021 207 G CA 0.767 45.901 45.100 0.056 0.000 0.905 207 G HN 0.554 nan 8.290 nan 0.000 0.508 208 F N -1.883 118.143 119.950 0.126 0.000 2.440 208 F HA 0.879 5.405 4.527 -0.001 0.000 0.328 208 F C -0.251 175.768 175.800 0.364 0.000 1.070 208 F CA -2.824 55.234 58.000 0.097 0.000 1.011 208 F CB 1.308 40.167 39.000 -0.234 0.000 1.226 208 F HN 0.134 nan 8.300 nan 0.000 0.491 209 Y N 2.303 122.924 120.300 0.535 0.000 2.436 209 Y HA 0.428 4.977 4.550 -0.001 0.000 0.327 209 Y C -2.867 173.363 175.900 0.549 0.000 1.138 209 Y CA -2.223 56.206 58.100 0.549 0.000 1.042 209 Y CB 2.242 40.910 38.460 0.347 0.000 1.302 209 Y HN 0.536 nan 8.280 nan 0.000 0.439 210 P HA 0.167 nan 4.420 nan 0.000 0.286 210 P C -0.087 177.204 177.300 -0.015 0.000 1.293 210 P CA 0.520 63.267 63.100 -0.588 0.000 0.770 210 P CB 0.901 32.331 31.700 -0.450 0.000 1.206 211 A N -0.658 121.929 122.820 -0.388 0.000 2.015 211 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 211 A C 0.990 178.560 177.584 -0.023 0.000 1.163 211 A CA 1.094 52.847 52.037 -0.474 0.000 0.646 211 A CB -1.418 16.804 19.000 -1.297 0.000 0.806 211 A HN 0.611 nan 8.150 nan 0.000 0.448 212 D N -0.638 119.712 120.400 -0.083 0.000 2.450 212 D HA 0.381 5.021 4.640 -0.001 0.000 0.247 212 D C -0.391 175.909 176.300 0.001 0.000 1.162 212 D CA 0.663 54.627 54.000 -0.061 0.000 0.879 212 D CB 0.200 40.932 40.800 -0.113 0.000 1.163 212 D HN 0.309 nan 8.370 nan 0.000 0.472 213 I N 1.655 122.211 120.570 -0.023 0.000 2.947 213 I HA 0.327 4.496 4.170 -0.001 0.000 0.301 213 I C -1.450 174.640 176.117 -0.045 0.000 1.453 213 I CA -0.386 60.877 61.300 -0.062 0.000 0.984 213 I CB 2.237 40.039 38.000 -0.330 0.000 1.333 213 I HN 0.283 nan 8.210 nan 0.000 0.475 214 T N 5.991 120.544 114.554 -0.001 0.000 2.879 214 T HA 0.581 4.930 4.350 -0.001 0.000 0.290 214 T C -1.039 173.722 174.700 0.103 0.000 0.993 214 T CA -0.395 61.720 62.100 0.025 0.000 0.975 214 T CB 1.309 70.157 68.868 -0.033 0.000 0.981 214 T HN 0.286 nan 8.240 nan 0.000 0.439 215 L N 3.822 125.074 121.223 0.049 0.000 2.356 215 L HA 0.747 5.086 4.340 -0.001 0.000 0.277 215 L C 0.335 177.233 176.870 0.047 0.000 0.996 215 L CA -0.766 54.092 54.840 0.031 0.000 0.822 215 L CB 1.982 44.029 42.059 -0.019 0.000 1.256 215 L HN 0.779 nan 8.230 nan 0.000 0.413 216 T N -2.130 112.460 114.554 0.060 0.000 2.883 216 T HA 0.600 4.950 4.350 -0.001 0.000 0.296 216 T C -1.368 173.355 174.700 0.038 0.000 1.117 216 T CA -0.739 61.429 62.100 0.114 0.000 1.006 216 T CB 1.691 70.671 68.868 0.187 0.000 1.191 216 T HN 0.398 nan 8.240 nan 0.000 0.508 217 W N 0.671 122.087 121.300 0.194 0.000 2.632 217 W HA 0.616 5.276 4.660 -0.001 0.000 0.328 217 W C -0.016 176.651 176.519 0.247 0.000 1.044 217 W CA -0.548 56.925 57.345 0.214 0.000 1.225 217 W CB 2.160 31.726 29.460 0.177 0.000 1.396 217 W HN 0.686 nan 8.180 nan 0.000 0.499 218 Q N 2.404 122.542 119.800 0.564 0.000 2.413 218 Q HA 0.720 5.060 4.340 -0.001 0.000 0.276 218 Q C -1.729 174.434 176.000 0.272 0.000 1.099 218 Q CA -1.449 54.582 55.803 0.380 0.000 0.814 218 Q CB 3.055 32.007 28.738 0.358 0.000 1.379 218 Q HN 0.378 nan 8.270 nan 0.000 0.436 219 L N 2.289 123.579 121.223 0.111 0.000 2.516 219 L HA 0.405 4.744 4.340 -0.001 0.000 0.267 219 L C -1.087 175.773 176.870 -0.018 0.000 0.957 219 L CA -0.046 54.741 54.840 -0.088 0.000 0.860 219 L CB 1.507 43.425 42.059 -0.235 0.000 1.265 219 L HN 0.671 nan 8.230 nan 0.000 0.403 220 N N 4.003 122.696 118.700 -0.012 0.000 2.725 220 N HA -0.217 4.523 4.740 -0.001 0.000 0.249 220 N C 0.986 176.510 175.510 0.023 0.000 1.103 220 N CA 1.428 54.485 53.050 0.011 0.000 0.707 220 N CB -1.233 37.262 38.487 0.013 0.000 1.043 220 N HN 1.382 nan 8.380 nan 0.000 0.553 221 G N -1.453 107.371 108.800 0.040 0.000 2.184 221 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.264 221 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.264 221 G C -0.020 174.899 174.900 0.032 0.000 0.975 221 G CA 0.824 45.944 45.100 0.034 0.000 0.642 221 G HN 0.487 nan 8.290 nan 0.000 0.536 222 E N 0.482 120.709 120.200 0.045 0.000 2.280 222 E HA 0.478 4.828 4.350 -0.001 0.000 0.264 222 E C -0.053 176.595 176.600 0.081 0.000 1.064 222 E CA -0.510 55.918 56.400 0.048 0.000 0.900 222 E CB 1.029 30.756 29.700 0.045 0.000 1.123 222 E HN 0.483 nan 8.360 nan 0.000 0.418 223 E N 1.257 121.501 120.200 0.074 0.000 2.109 223 E HA 0.191 4.540 4.350 -0.001 0.000 0.278 223 E C 0.000 176.672 176.600 0.120 0.000 0.954 223 E CA -0.252 56.211 56.400 0.105 0.000 0.779 223 E CB 0.650 30.387 29.700 0.062 0.000 1.093 223 E HN 0.260 nan 8.360 nan 0.000 0.401 224 L N 5.786 127.117 121.223 0.181 0.000 2.777 224 L HA 0.136 4.476 4.340 -0.001 0.000 0.244 224 L C 1.754 178.712 176.870 0.146 0.000 1.235 224 L CA 0.035 54.977 54.840 0.172 0.000 1.062 224 L CB -0.389 41.812 42.059 0.237 0.000 1.340 224 L HN 0.721 nan 8.230 nan 0.000 0.439 225 I N 0.568 121.207 120.570 0.114 0.000 2.530 225 I HA -0.350 3.820 4.170 -0.001 0.000 0.257 225 I C 2.495 178.648 176.117 0.060 0.000 1.179 225 I CA 1.468 62.819 61.300 0.085 0.000 1.440 225 I CB 0.211 38.241 38.000 0.050 0.000 1.087 225 I HN 0.627 nan 8.210 nan 0.000 0.440 226 Q N -0.487 119.346 119.800 0.055 0.000 2.123 226 Q HA -0.175 4.164 4.340 -0.001 0.000 0.199 226 Q C 1.033 177.054 176.000 0.034 0.000 0.966 226 Q CA 1.530 57.356 55.803 0.037 0.000 0.845 226 Q CB -0.208 28.550 28.738 0.033 0.000 0.907 226 Q HN 0.399 nan 8.270 nan 0.000 0.439 227 D N 0.029 120.456 120.400 0.045 0.000 2.366 227 D HA 0.162 4.801 4.640 -0.001 0.000 0.205 227 D C 0.497 176.812 176.300 0.024 0.000 1.022 227 D CA 0.186 54.201 54.000 0.026 0.000 0.868 227 D CB 0.154 40.966 40.800 0.021 0.000 0.953 227 D HN 0.250 nan 8.370 nan 0.000 0.514 228 M N 0.727 120.362 119.600 0.060 0.000 2.245 228 M HA 0.022 4.502 4.480 -0.001 0.000 0.312 228 M C 0.492 176.825 176.300 0.055 0.000 1.070 228 M CA 0.809 56.159 55.300 0.083 0.000 1.162 228 M CB 0.614 33.309 32.600 0.158 0.000 1.448 228 M HN -0.155 nan 8.290 nan 0.000 0.446 229 E N 2.203 122.451 120.200 0.080 0.000 2.293 229 E HA 0.660 5.010 4.350 -0.001 0.000 0.270 229 E C -1.903 174.702 176.600 0.009 0.000 0.879 229 E CA -0.813 55.620 56.400 0.056 0.000 0.756 229 E CB 1.424 31.194 29.700 0.115 0.000 1.208 229 E HN 0.465 nan 8.360 nan 0.000 0.428 230 L N 1.083 122.175 121.223 -0.219 0.000 2.933 230 L HA 0.697 5.037 4.340 -0.001 0.000 0.271 230 L C -1.136 175.309 176.870 -0.710 0.000 1.071 230 L CA -1.114 53.387 54.840 -0.565 0.000 0.938 230 L CB 0.396 42.286 42.059 -0.281 0.000 1.534 230 L HN 0.324 nan 8.230 nan 0.000 0.396 231 V N -3.165 116.208 119.914 -0.901 0.000 2.919 231 V HA 0.709 4.828 4.120 -0.001 0.000 0.316 231 V C -0.123 175.765 176.094 -0.343 0.000 1.077 231 V CA -0.670 61.260 62.300 -0.615 0.000 0.977 231 V CB 1.580 32.956 31.823 -0.744 0.000 1.039 231 V HN 0.850 nan 8.190 nan 0.000 0.441 232 E N 1.124 121.203 120.200 -0.201 0.000 2.398 232 E HA 0.227 4.577 4.350 -0.001 0.000 0.263 232 E C -0.060 176.504 176.600 -0.061 0.000 1.046 232 E CA -0.145 56.190 56.400 -0.109 0.000 0.908 232 E CB 0.625 30.281 29.700 -0.072 0.000 0.963 232 E HN 0.817 nan 8.360 nan 0.000 0.431 233 T N 3.686 118.235 114.554 -0.007 0.000 2.933 233 T HA 0.034 4.383 4.350 -0.001 0.000 0.306 233 T C 0.267 175.032 174.700 0.108 0.000 1.045 233 T CA 0.378 62.531 62.100 0.088 0.000 1.143 233 T CB 0.073 68.999 68.868 0.098 0.000 1.003 233 T HN 0.434 nan 8.240 nan 0.000 0.540 234 R N 2.824 123.437 120.500 0.188 0.000 2.771 234 R HA 0.576 4.916 4.340 -0.001 0.000 0.274 234 R C -3.285 173.183 176.300 0.279 0.000 0.987 234 R CA -2.483 53.742 56.100 0.209 0.000 0.908 234 R CB 1.320 31.698 30.300 0.129 0.000 1.213 234 R HN 0.280 nan 8.270 nan 0.000 0.468 235 P HA 0.086 nan 4.420 nan 0.000 0.275 235 P C -0.331 176.929 177.300 -0.067 0.000 1.227 235 P CA -0.203 62.873 63.100 -0.039 0.000 0.781 235 P CB 1.516 33.222 31.700 0.010 0.000 0.906 236 A N 2.196 124.915 122.820 -0.169 0.000 2.465 236 A HA 0.492 4.812 4.320 -0.001 0.000 0.255 236 A C 1.475 179.010 177.584 -0.082 0.000 1.274 236 A CA 0.434 52.418 52.037 -0.088 0.000 0.920 236 A CB -0.911 18.034 19.000 -0.092 0.000 1.033 236 A HN 0.686 nan 8.150 nan 0.000 0.516 237 G N 0.652 109.394 108.800 -0.097 0.000 2.199 237 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.254 237 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.254 237 G C 0.251 175.104 174.900 -0.078 0.000 0.982 237 G CA 0.726 45.784 45.100 -0.070 0.000 0.632 237 G HN 0.915 nan 8.290 nan 0.000 0.529 238 D N -1.105 119.232 120.400 -0.105 0.000 2.582 238 D HA 0.440 5.079 4.640 -0.001 0.000 0.246 238 D C 1.487 177.720 176.300 -0.112 0.000 1.334 238 D CA 0.597 54.544 54.000 -0.089 0.000 0.805 238 D CB -0.291 40.467 40.800 -0.070 0.000 1.087 238 D HN 1.549 nan 8.370 nan 0.000 0.499 239 G N 0.305 109.008 108.800 -0.162 0.000 2.176 239 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.232 239 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.232 239 G C 0.456 175.204 174.900 -0.253 0.000 0.986 239 G CA 0.445 45.444 45.100 -0.168 0.000 0.643 239 G HN 0.842 nan 8.290 nan 0.000 0.522 240 T N -1.567 112.785 114.554 -0.336 0.000 2.938 240 T HA 0.829 5.178 4.350 -0.001 0.000 0.285 240 T C -0.167 174.079 174.700 -0.756 0.000 1.028 240 T CA -0.863 61.041 62.100 -0.328 0.000 1.005 240 T CB 2.253 71.048 68.868 -0.122 0.000 1.157 240 T HN 0.396 nan 8.240 nan 0.000 0.550 241 F N -0.284 119.442 119.950 -0.373 0.000 2.618 241 F HA 0.721 5.247 4.527 -0.001 0.000 0.332 241 F C 0.333 175.593 175.800 -0.900 0.000 1.061 241 F CA -1.002 56.642 58.000 -0.593 0.000 0.974 241 F CB 2.268 40.915 39.000 -0.588 0.000 1.310 241 F HN 0.692 nan 8.300 nan 0.000 0.491 242 Q N 1.526 121.205 119.800 -0.202 0.000 2.456 242 Q HA 0.555 4.895 4.340 -0.001 0.000 0.284 242 Q C -1.806 174.407 176.000 0.354 0.000 1.061 242 Q CA -0.923 54.954 55.803 0.124 0.000 0.799 242 Q CB 3.300 32.170 28.738 0.220 0.000 1.445 242 Q HN 0.742 nan 8.270 nan 0.000 0.411 243 K N 1.735 122.420 120.400 0.474 0.000 2.610 243 K HA 0.429 4.748 4.320 -0.001 0.000 0.278 243 K C -2.098 174.627 176.600 0.209 0.000 0.964 243 K CA -0.566 55.880 56.287 0.266 0.000 0.859 243 K CB 1.451 34.109 32.500 0.263 0.000 1.434 243 K HN 0.724 nan 8.250 nan 0.000 0.410 244 W N 0.897 122.101 121.300 -0.160 0.000 3.107 244 W HA 0.824 5.484 4.660 -0.001 0.000 0.331 244 W C -2.029 174.355 176.519 -0.225 0.000 1.204 244 W CA -1.010 56.088 57.345 -0.411 0.000 1.184 244 W CB 1.448 30.199 29.460 -1.181 0.000 1.421 244 W HN 0.709 nan 8.180 nan 0.000 0.544 245 A N 2.211 125.235 122.820 0.339 0.000 2.488 245 A HA 0.720 5.039 4.320 -0.001 0.000 0.298 245 A C -0.848 177.100 177.584 0.607 0.000 1.044 245 A CA -0.350 51.909 52.037 0.371 0.000 0.693 245 A CB 1.618 20.750 19.000 0.221 0.000 1.272 245 A HN 1.012 nan 8.150 nan 0.000 0.402 246 S N 0.342 116.339 115.700 0.496 0.000 2.632 246 S HA 0.898 5.367 4.470 -0.001 0.000 0.289 246 S C -0.987 173.562 174.600 -0.085 0.000 1.115 246 S CA -0.541 57.783 58.200 0.207 0.000 0.889 246 S CB 1.616 64.879 63.200 0.106 0.000 1.116 246 S HN 2.151 nan 8.310 nan 0.000 0.486 247 V N 0.680 120.329 119.914 -0.442 0.000 3.048 247 V HA 0.655 4.775 4.120 -0.001 0.000 0.303 247 V C -1.628 174.177 176.094 -0.481 0.000 1.214 247 V CA -0.651 61.373 62.300 -0.460 0.000 0.984 247 V CB 2.179 33.614 31.823 -0.647 0.000 1.054 247 V HN 0.980 nan 8.190 nan 0.000 0.430 248 V N 6.239 125.943 119.914 -0.351 0.000 2.350 248 V HA 0.597 4.717 4.120 -0.001 0.000 0.276 248 V C -0.025 175.839 176.094 -0.385 0.000 1.028 248 V CA -0.074 62.027 62.300 -0.332 0.000 0.860 248 V CB 1.383 33.081 31.823 -0.208 0.000 0.990 248 V HN 0.936 nan 8.190 nan 0.000 0.453 249 V N 4.240 123.869 119.914 -0.474 0.000 2.864 249 V HA 0.777 4.897 4.120 -0.001 0.000 0.314 249 V C -2.574 173.353 176.094 -0.278 0.000 1.073 249 V CA -2.695 59.308 62.300 -0.494 0.000 0.956 249 V CB 2.145 33.402 31.823 -0.943 0.000 1.023 249 V HN 0.646 nan 8.190 nan 0.000 0.435 250 P HA 0.142 nan 4.420 nan 0.000 0.268 250 P C -0.376 176.877 177.300 -0.080 0.000 1.205 250 P CA -0.221 62.819 63.100 -0.101 0.000 0.771 250 P CB 1.012 32.674 31.700 -0.063 0.000 0.858 251 L N 2.803 123.993 121.223 -0.055 0.000 2.499 251 L HA 0.286 4.625 4.340 -0.001 0.000 0.273 251 L C 1.418 178.298 176.870 0.018 0.000 1.195 251 L CA 2.189 57.024 54.840 -0.008 0.000 0.882 251 L CB -0.754 41.307 42.059 0.004 0.000 1.133 251 L HN 0.865 nan 8.230 nan 0.000 0.483 252 G N 3.546 112.383 108.800 0.063 0.000 2.339 252 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.209 252 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.209 252 G C 0.509 175.470 174.900 0.102 0.000 1.015 252 G CA 0.234 45.379 45.100 0.075 0.000 0.635 252 G HN 0.811 nan 8.290 nan 0.000 0.499 253 K N 0.733 121.173 120.400 0.067 0.000 2.832 253 K HA 0.627 4.946 4.320 -0.001 0.000 0.211 253 K C 0.914 177.719 176.600 0.342 0.000 1.112 253 K CA 0.207 56.544 56.287 0.084 0.000 1.108 253 K CB 0.768 33.055 32.500 -0.355 0.000 0.899 253 K HN 0.184 nan 8.250 nan 0.000 0.464 254 E N 1.701 122.089 120.200 0.315 0.000 2.153 254 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 254 E C 1.718 178.610 176.600 0.485 0.000 0.988 254 E CA 1.677 58.289 56.400 0.354 0.000 0.811 254 E CB -0.060 29.859 29.700 0.365 0.000 0.746 254 E HN 0.686 nan 8.360 nan 0.000 0.466 255 Q N -0.552 119.520 119.800 0.452 0.000 2.437 255 Q HA -0.161 4.179 4.340 -0.001 0.000 0.210 255 Q C 1.011 177.196 176.000 0.309 0.000 0.972 255 Q CA 1.067 57.072 55.803 0.337 0.000 0.903 255 Q CB -0.283 28.582 28.738 0.211 0.000 0.967 255 Q HN 0.348 nan 8.270 nan 0.000 0.486 256 Y N -0.254 120.171 120.300 0.209 0.000 2.457 256 Y HA 0.050 4.600 4.550 -0.001 0.000 0.292 256 Y C 0.139 176.011 175.900 -0.047 0.000 1.125 256 Y CA -0.035 58.087 58.100 0.037 0.000 1.254 256 Y CB 0.089 38.495 38.460 -0.090 0.000 1.012 256 Y HN 0.069 nan 8.280 nan 0.000 0.555 257 Y N -0.131 120.364 120.300 0.325 0.000 2.352 257 Y HA 0.488 5.038 4.550 -0.001 0.000 0.326 257 Y C 0.549 176.715 175.900 0.443 0.000 1.166 257 Y CA -1.460 56.853 58.100 0.355 0.000 1.182 257 Y CB 1.212 39.823 38.460 0.250 0.000 1.216 257 Y HN -0.218 nan 8.280 nan 0.000 0.474 258 T N -1.437 113.462 114.554 0.576 0.000 2.909 258 T HA 0.471 4.821 4.350 -0.001 0.000 0.299 258 T C -1.134 173.436 174.700 -0.216 0.000 1.073 258 T CA -0.883 61.332 62.100 0.191 0.000 0.999 258 T CB 1.148 70.001 68.868 -0.025 0.000 1.098 258 T HN 0.820 nan 8.240 nan 0.000 0.477 259 c N 3.637 121.804 118.600 -0.723 0.000 2.341 259 c HA 0.659 5.228 4.570 -0.001 0.000 0.338 259 c C -0.516 173.093 174.090 -0.800 0.000 1.257 259 c CA -0.287 55.404 56.329 -1.063 0.000 1.883 259 c CB -0.692 41.113 42.510 -1.175 0.000 2.334 259 c HN 0.990 nan 8.230 nan 0.000 0.524 260 H N 4.092 122.970 119.070 -0.319 0.000 2.529 260 H HA 0.517 5.072 4.556 -0.001 0.000 0.348 260 H C -0.897 174.277 175.328 -0.257 0.000 1.079 260 H CA -0.286 55.604 56.048 -0.264 0.000 1.198 260 H CB 1.874 31.552 29.762 -0.140 0.000 1.521 260 H HN 0.509 nan 8.280 nan 0.000 0.514 261 V N 4.826 124.582 119.914 -0.263 0.000 2.409 261 V HA 0.216 4.336 4.120 -0.001 0.000 0.291 261 V C -0.960 174.971 176.094 -0.271 0.000 1.020 261 V CA -0.803 61.392 62.300 -0.176 0.000 0.848 261 V CB 0.741 32.477 31.823 -0.144 0.000 0.990 261 V HN 0.563 nan 8.190 nan 0.000 0.430 262 Y N 3.816 124.096 120.300 -0.033 0.000 2.335 262 Y HA 0.712 5.261 4.550 -0.001 0.000 0.338 262 Y C 0.142 176.045 175.900 0.004 0.000 0.977 262 Y CA -0.471 57.620 58.100 -0.015 0.000 1.114 262 Y CB 1.258 39.700 38.460 -0.031 0.000 1.182 262 Y HN 0.693 nan 8.280 nan 0.000 0.463 263 H N 2.419 121.500 119.070 0.019 0.000 3.064 263 H HA 0.104 4.660 4.556 -0.001 0.000 0.352 263 H C 0.020 175.349 175.328 0.001 0.000 1.260 263 H CA -0.531 55.493 56.048 -0.040 0.000 1.160 263 H CB 2.190 31.877 29.762 -0.125 0.000 1.879 263 H HN 0.855 nan 8.280 nan 0.000 0.544 264 Q N 1.602 121.121 119.800 -0.467 0.000 2.364 264 Q HA 0.020 4.360 4.340 -0.001 0.000 0.209 264 Q C 0.988 176.983 176.000 -0.007 0.000 0.977 264 Q CA 1.520 57.198 55.803 -0.208 0.000 0.885 264 Q CB 0.038 28.631 28.738 -0.242 0.000 0.941 264 Q HN 0.616 nan 8.270 nan 0.000 0.464 265 G N 0.886 109.824 108.800 0.230 0.000 3.141 265 G HA2 0.260 4.220 3.960 -0.001 0.000 0.218 265 G HA3 0.260 4.220 3.960 -0.001 0.000 0.218 265 G C 0.025 175.040 174.900 0.192 0.000 1.170 265 G CA -0.365 44.909 45.100 0.290 0.000 0.769 265 G HN 0.207 nan 8.290 nan 0.000 0.546 266 L N 0.714 122.027 121.223 0.149 0.000 2.384 266 L HA 0.287 4.626 4.340 -0.001 0.000 0.261 266 L C -1.668 175.230 176.870 0.047 0.000 1.024 266 L CA -1.729 53.158 54.840 0.079 0.000 0.899 266 L CB 2.286 44.378 42.059 0.055 0.000 1.243 266 L HN -0.105 nan 8.230 nan 0.000 0.449 267 P HA -0.174 nan 4.420 nan 0.000 0.217 267 P C -0.261 177.050 177.300 0.020 0.000 1.158 267 P CA 1.456 64.573 63.100 0.028 0.000 0.887 267 P CB 0.322 32.037 31.700 0.025 0.000 0.792 268 E N -1.080 119.124 120.200 0.007 0.000 2.199 268 E HA 0.328 4.677 4.350 -0.001 0.000 0.265 268 E C -2.504 174.067 176.600 -0.047 0.000 0.882 268 E CA -2.595 53.800 56.400 -0.010 0.000 0.759 268 E CB 1.136 30.831 29.700 -0.008 0.000 1.148 268 E HN 0.014 nan 8.360 nan 0.000 0.412 269 P HA -0.052 nan 4.420 nan 0.000 0.266 269 P C -0.649 176.537 177.300 -0.189 0.000 1.193 269 P CA 0.240 63.184 63.100 -0.261 0.000 0.770 269 P CB 0.502 31.830 31.700 -0.620 0.000 0.836 270 L N 1.825 122.932 121.223 -0.194 0.000 2.395 270 L HA 0.348 4.687 4.340 -0.001 0.000 0.269 270 L C 0.578 177.345 176.870 -0.173 0.000 1.133 270 L CA 0.184 54.942 54.840 -0.137 0.000 0.812 270 L CB 0.584 42.577 42.059 -0.109 0.000 1.125 270 L HN 0.313 nan 8.230 nan 0.000 0.452 271 T N 3.724 118.188 114.554 -0.150 0.000 2.840 271 T HA 0.669 5.019 4.350 -0.001 0.000 0.287 271 T C -0.633 173.954 174.700 -0.188 0.000 0.991 271 T CA -0.436 61.517 62.100 -0.244 0.000 0.964 271 T CB 1.308 70.101 68.868 -0.124 0.000 0.954 271 T HN 0.129 nan 8.240 nan 0.000 0.438 272 L N 2.908 123.985 121.223 -0.242 0.000 2.354 272 L HA 0.734 5.074 4.340 -0.001 0.000 0.264 272 L C 0.132 176.985 176.870 -0.030 0.000 1.008 272 L CA -0.792 53.985 54.840 -0.105 0.000 0.819 272 L CB 1.956 43.971 42.059 -0.073 0.000 1.339 272 L HN 0.424 nan 8.230 nan 0.000 0.420 273 R N 0.070 120.623 120.500 0.088 0.000 2.771 273 R HA 0.361 4.700 4.340 -0.001 0.000 0.274 273 R C -1.266 175.204 176.300 0.283 0.000 0.987 273 R CA -0.765 55.466 56.100 0.218 0.000 0.908 273 R CB 2.472 32.864 30.300 0.153 0.000 1.213 273 R HN 0.696 nan 8.270 nan 0.000 0.468 274 W N 0.000 121.424 121.300 0.207 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.448 57.345 0.172 0.000 1.226 274 W CB 0.000 29.583 29.460 0.205 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535