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 2clz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFISVGYVDN 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 TLRWEPPPS 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.744 174.900 -0.260 0.000 0.946 1 G CA 0.000 45.017 45.100 -0.138 0.000 0.502 2 P HA 0.409 nan 4.420 nan 0.000 0.276 2 P C -1.079 175.949 177.300 -0.453 0.000 1.244 2 P CA 0.035 63.004 63.100 -0.218 0.000 0.801 2 P CB 1.037 32.685 31.700 -0.088 0.000 1.006 3 H N -0.886 118.202 119.070 0.031 0.000 2.894 3 H HA 0.557 5.114 4.556 0.002 0.000 0.368 3 H C -0.313 175.062 175.328 0.077 0.000 1.181 3 H CA -0.584 55.488 56.048 0.040 0.000 1.146 3 H CB 2.260 32.033 29.762 0.019 0.000 1.839 3 H HN 0.531 nan 8.280 nan 0.000 0.557 4 S N 1.086 116.921 115.700 0.226 0.000 2.536 4 S HA 0.460 4.931 4.470 0.002 0.000 0.271 4 S C -1.550 173.177 174.600 0.211 0.000 1.134 4 S CA -0.896 57.434 58.200 0.217 0.000 0.897 4 S CB 2.150 65.474 63.200 0.207 0.000 1.094 4 S HN 0.382 nan 8.310 nan 0.000 0.473 5 L N 2.239 123.614 121.223 0.253 0.000 2.343 5 L HA 0.752 5.093 4.340 0.002 0.000 0.278 5 L C -0.700 176.374 176.870 0.340 0.000 0.996 5 L CA -0.218 54.787 54.840 0.275 0.000 0.831 5 L CB 1.203 43.473 42.059 0.352 0.000 1.232 5 L HN 0.907 nan 8.230 nan 0.000 0.413 6 R N 4.069 124.747 120.500 0.297 0.000 2.673 6 R HA 0.543 4.884 4.340 0.002 0.000 0.281 6 R C -1.766 174.735 176.300 0.334 0.000 0.991 6 R CA -0.695 55.642 56.100 0.396 0.000 0.896 6 R CB 2.166 32.717 30.300 0.419 0.000 1.201 6 R HN 0.485 nan 8.270 nan 0.000 0.457 7 Y N 1.476 122.090 120.300 0.522 0.000 2.341 7 Y HA 0.441 4.992 4.550 0.002 0.000 0.338 7 Y C -0.657 175.549 175.900 0.511 0.000 0.965 7 Y CA -0.625 57.766 58.100 0.484 0.000 1.108 7 Y CB 1.310 39.952 38.460 0.303 0.000 1.180 7 Y HN 0.382 nan 8.280 nan 0.000 0.458 8 F N 3.051 123.207 119.950 0.343 0.000 2.375 8 F HA 0.593 5.122 4.527 0.002 0.000 0.361 8 F C -0.553 175.342 175.800 0.159 0.000 1.117 8 F CA -1.326 56.819 58.000 0.241 0.000 1.037 8 F CB 1.195 40.367 39.000 0.288 0.000 1.192 8 F HN 0.070 nan 8.300 nan 0.000 0.452 9 V N 2.617 122.658 119.914 0.213 0.000 2.604 9 V HA 0.690 4.811 4.120 0.002 0.000 0.305 9 V C -0.290 175.896 176.094 0.153 0.000 1.043 9 V CA -0.622 61.706 62.300 0.047 0.000 0.888 9 V CB 2.127 33.914 31.823 -0.059 0.000 0.995 9 V HN 0.719 nan 8.190 nan 0.000 0.429 10 T N 3.165 117.718 114.554 -0.003 0.000 2.886 10 T HA 0.791 5.142 4.350 0.002 0.000 0.292 10 T C -0.447 174.363 174.700 0.183 0.000 1.012 10 T CA -0.397 61.794 62.100 0.153 0.000 0.982 10 T CB 1.851 70.765 68.868 0.076 0.000 1.018 10 T HN 1.022 nan 8.240 nan 0.000 0.451 11 A N 2.262 125.331 122.820 0.416 0.000 2.371 11 A HA 0.839 5.160 4.320 0.002 0.000 0.311 11 A C -0.989 176.734 177.584 0.231 0.000 1.068 11 A CA -0.680 51.598 52.037 0.402 0.000 0.744 11 A CB 1.246 20.635 19.000 0.649 0.000 1.239 11 A HN 0.672 nan 8.150 nan 0.000 0.435 12 V N 2.517 122.537 119.914 0.178 0.000 2.443 12 V HA 0.462 4.583 4.120 0.002 0.000 0.293 12 V C 0.484 176.647 176.094 0.115 0.000 1.021 12 V CA -0.469 61.901 62.300 0.117 0.000 0.848 12 V CB 1.413 33.278 31.823 0.070 0.000 0.998 12 V HN 1.086 nan 8.190 nan 0.000 0.424 13 S N 4.960 120.731 115.700 0.119 0.000 2.576 13 S HA 0.551 5.022 4.470 0.002 0.000 0.276 13 S C 0.075 174.719 174.600 0.073 0.000 1.339 13 S CA -0.623 57.644 58.200 0.111 0.000 1.039 13 S CB 0.774 64.060 63.200 0.144 0.000 0.902 13 S HN 0.735 nan 8.310 nan 0.000 0.516 14 R N 1.164 121.702 120.500 0.063 0.000 2.674 14 R HA 0.286 4.627 4.340 0.002 0.000 0.270 14 R C -3.061 173.261 176.300 0.038 0.000 1.492 14 R CA -1.509 54.615 56.100 0.040 0.000 1.624 14 R CB 0.818 31.139 30.300 0.035 0.000 1.307 14 R HN 0.455 nan 8.270 nan 0.000 0.683 15 P HA -0.036 nan 4.420 nan 0.000 0.261 15 P C 0.824 178.140 177.300 0.026 0.000 1.183 15 P CA 1.126 64.249 63.100 0.039 0.000 0.761 15 P CB 0.692 32.421 31.700 0.047 0.000 0.785 16 G N 2.513 111.327 108.800 0.022 0.000 2.179 16 G HA2 -0.256 3.705 3.960 0.002 0.000 0.257 16 G HA3 -0.256 3.705 3.960 0.002 0.000 0.257 16 G C 0.229 175.137 174.900 0.013 0.000 1.010 16 G CA -0.014 45.095 45.100 0.016 0.000 0.736 16 G HN 0.504 nan 8.290 nan 0.000 0.513 17 L N -0.638 120.595 121.223 0.016 0.000 3.519 17 L HA 0.595 4.936 4.340 0.002 0.000 0.323 17 L C 1.286 178.166 176.870 0.017 0.000 1.289 17 L CA 1.141 55.989 54.840 0.014 0.000 1.039 17 L CB 0.686 42.753 42.059 0.012 0.000 1.438 17 L HN 1.437 nan 8.230 nan 0.000 0.619 18 G N -0.679 108.133 108.800 0.020 0.000 2.582 18 G HA2 -0.130 3.832 3.960 0.002 0.000 0.222 18 G HA3 -0.130 3.832 3.960 0.002 0.000 0.222 18 G C -0.649 174.271 174.900 0.033 0.000 1.311 18 G CA -0.944 44.170 45.100 0.023 0.000 0.915 18 G HN -0.051 nan 8.290 nan 0.000 0.528 19 E N 0.985 121.207 120.200 0.036 0.000 2.408 19 E HA 0.339 4.690 4.350 0.002 0.000 0.259 19 E C -1.927 174.715 176.600 0.070 0.000 1.110 19 E CA -1.004 55.426 56.400 0.050 0.000 0.929 19 E CB 0.024 29.752 29.700 0.046 0.000 0.971 19 E HN 0.270 nan 8.360 nan 0.000 0.438 20 P HA 0.008 nan 4.420 nan 0.000 0.266 20 P C -0.132 177.258 177.300 0.151 0.000 1.195 20 P CA 0.308 63.483 63.100 0.126 0.000 0.768 20 P CB 0.432 32.230 31.700 0.163 0.000 0.838 21 R N 3.089 123.673 120.500 0.139 0.000 2.347 21 R HA 0.325 4.666 4.340 0.002 0.000 0.304 21 R C -1.022 175.416 176.300 0.230 0.000 1.072 21 R CA -0.287 55.900 56.100 0.145 0.000 0.980 21 R CB -0.075 30.274 30.300 0.081 0.000 0.986 21 R HN 0.405 nan 8.270 nan 0.000 0.448 22 F N 6.304 126.312 119.950 0.097 0.000 2.493 22 F HA 0.509 5.037 4.527 0.002 0.000 0.329 22 F C -1.146 174.730 175.800 0.127 0.000 1.126 22 F CA -0.744 57.331 58.000 0.126 0.000 0.937 22 F CB 0.929 40.004 39.000 0.124 0.000 1.146 22 F HN 0.338 nan 8.300 nan 0.000 0.442 23 I N 4.842 125.100 120.570 -0.520 0.000 2.498 23 I HA 0.361 4.532 4.170 0.002 0.000 0.290 23 I C -0.824 174.960 176.117 -0.556 0.000 1.032 23 I CA -0.721 60.365 61.300 -0.356 0.000 1.073 23 I CB 2.164 40.079 38.000 -0.141 0.000 1.251 23 I HN 0.544 nan 8.210 nan 0.000 0.426 24 S N 5.533 121.034 115.700 -0.331 0.000 2.561 24 S HA 0.771 5.242 4.470 0.002 0.000 0.303 24 S C -1.112 173.529 174.600 0.068 0.000 1.110 24 S CA -0.438 57.663 58.200 -0.164 0.000 1.034 24 S CB 1.334 64.451 63.200 -0.138 0.000 1.010 24 S HN 0.316 nan 8.310 nan 0.000 0.482 25 V N 3.923 123.938 119.914 0.168 0.000 2.577 25 V HA 0.729 4.851 4.120 0.002 0.000 0.303 25 V C 0.728 176.807 176.094 -0.026 0.000 1.042 25 V CA -0.627 61.693 62.300 0.033 0.000 0.872 25 V CB 1.662 33.434 31.823 -0.085 0.000 0.998 25 V HN 0.965 nan 8.190 nan 0.000 0.423 26 G N 2.795 111.419 108.800 -0.292 0.000 2.367 26 G HA2 0.646 4.607 3.960 0.002 0.000 0.314 26 G HA3 0.646 4.607 3.960 0.002 0.000 0.314 26 G C -1.623 173.034 174.900 -0.405 0.000 1.130 26 G CA -0.294 44.454 45.100 -0.585 0.000 0.864 26 G HN 0.512 nan 8.290 nan 0.000 0.486 27 Y N 0.439 120.812 120.300 0.121 0.000 2.391 27 Y HA 0.442 4.993 4.550 0.002 0.000 0.341 27 Y C -0.055 175.915 175.900 0.117 0.000 0.965 27 Y CA -0.828 57.385 58.100 0.189 0.000 1.067 27 Y CB 2.694 41.145 38.460 -0.015 0.000 1.199 27 Y HN 0.341 nan 8.280 nan 0.000 0.450 28 V N 3.295 123.298 119.914 0.148 0.000 2.394 28 V HA 0.202 4.323 4.120 0.002 0.000 0.282 28 V C -0.508 175.675 176.094 0.148 0.000 1.031 28 V CA -0.967 61.339 62.300 0.010 0.000 0.881 28 V CB 1.214 32.928 31.823 -0.181 0.000 0.982 28 V HN 0.880 nan 8.190 nan 0.000 0.451 29 D N 4.522 125.012 120.400 0.150 0.000 2.701 29 D HA -0.214 4.428 4.640 0.002 0.000 0.235 29 D C 0.818 177.196 176.300 0.129 0.000 1.155 29 D CA 1.227 55.311 54.000 0.140 0.000 0.649 29 D CB -1.021 39.875 40.800 0.159 0.000 1.050 29 D HN 0.866 nan 8.370 nan 0.000 0.425 30 N N -2.709 116.067 118.700 0.128 0.000 2.878 30 N HA -0.182 4.559 4.740 0.002 0.000 0.247 30 N C -0.516 175.124 175.510 0.217 0.000 1.021 30 N CA 1.489 54.572 53.050 0.055 0.000 0.873 30 N CB -1.323 37.147 38.487 -0.029 0.000 1.128 30 N HN 0.336 nan 8.380 nan 0.000 0.571 31 T N 1.085 115.849 114.554 0.350 0.000 2.770 31 T HA 0.205 4.556 4.350 0.002 0.000 0.283 31 T C 0.168 175.101 174.700 0.388 0.000 0.988 31 T CA -0.504 61.827 62.100 0.385 0.000 0.957 31 T CB 2.315 71.393 68.868 0.350 0.000 0.930 31 T HN 0.109 nan 8.240 nan 0.000 0.443 32 E N 2.677 123.022 120.200 0.241 0.000 2.415 32 E HA 0.102 4.454 4.350 0.002 0.000 0.263 32 E C -0.012 176.607 176.600 0.032 0.000 0.995 32 E CA 0.000 56.309 56.400 -0.153 0.000 0.915 32 E CB 0.290 29.837 29.700 -0.254 0.000 0.951 32 E HN 0.681 nan 8.360 nan 0.000 0.449 33 F N 3.673 123.465 119.950 -0.263 0.000 2.834 33 F HA 0.244 4.773 4.527 0.002 0.000 0.332 33 F C -0.675 174.975 175.800 -0.250 0.000 1.056 33 F CA -0.285 57.532 58.000 -0.305 0.000 1.178 33 F CB 0.216 39.012 39.000 -0.340 0.000 1.037 33 F HN 0.135 nan 8.300 nan 0.000 0.580 34 V N -0.317 119.113 119.914 -0.808 0.000 3.012 34 V HA 0.738 4.859 4.120 0.002 0.000 0.307 34 V C -1.017 175.041 176.094 -0.060 0.000 1.166 34 V CA -1.144 60.899 62.300 -0.428 0.000 0.974 34 V CB 1.933 33.373 31.823 -0.639 0.000 1.040 34 V HN 0.461 nan 8.190 nan 0.000 0.428 35 R N 2.496 123.121 120.500 0.209 0.000 2.584 35 R HA 0.667 5.009 4.340 0.002 0.000 0.276 35 R C -2.491 173.801 176.300 -0.013 0.000 1.046 35 R CA -0.554 55.615 56.100 0.115 0.000 0.906 35 R CB 2.341 32.611 30.300 -0.051 0.000 1.215 35 R HN 0.913 nan 8.270 nan 0.000 0.449 36 F N 3.411 123.056 119.950 -0.508 0.000 2.520 36 F HA 0.476 5.004 4.527 0.002 0.000 0.322 36 F C -1.258 174.370 175.800 -0.287 0.000 1.103 36 F CA -0.477 57.182 58.000 -0.568 0.000 0.926 36 F CB 1.790 40.165 39.000 -1.042 0.000 1.154 36 F HN 0.471 nan 8.300 nan 0.000 0.453 37 D N 2.923 122.880 120.400 -0.739 0.000 2.686 37 D HA 0.146 4.788 4.640 0.002 0.000 0.249 37 D C 0.413 176.374 176.300 -0.565 0.000 1.260 37 D CA -0.122 53.622 54.000 -0.427 0.000 0.910 37 D CB 2.108 42.755 40.800 -0.255 0.000 1.323 37 D HN 0.557 nan 8.370 nan 0.000 0.561 38 S N 2.372 117.939 115.700 -0.220 0.000 2.469 38 S HA -0.141 4.330 4.470 0.002 0.000 0.238 38 S C 1.008 175.546 174.600 -0.104 0.000 0.998 38 S CA 0.752 58.896 58.200 -0.094 0.000 0.957 38 S CB 0.131 63.459 63.200 0.212 0.000 0.764 38 S HN 0.372 nan 8.310 nan 0.000 0.514 39 D N 1.930 122.267 120.400 -0.105 0.000 2.349 39 D HA 0.405 5.047 4.640 0.002 0.000 0.215 39 D C 0.882 177.117 176.300 -0.108 0.000 1.016 39 D CA 0.428 54.382 54.000 -0.077 0.000 0.870 39 D CB 0.025 40.795 40.800 -0.051 0.000 0.917 39 D HN 0.600 nan 8.370 nan 0.000 0.524 40 A N 0.878 123.596 122.820 -0.171 0.000 2.466 40 A HA -0.006 4.316 4.320 0.002 0.000 0.238 40 A C 1.520 179.029 177.584 -0.124 0.000 1.074 40 A CA -0.096 51.843 52.037 -0.163 0.000 0.774 40 A CB 0.495 19.358 19.000 -0.228 0.000 1.015 40 A HN -0.026 nan 8.150 nan 0.000 0.498 41 E N 0.881 121.022 120.200 -0.098 0.000 2.048 41 E HA -0.195 4.156 4.350 0.002 0.000 0.202 41 E C 0.038 176.596 176.600 -0.071 0.000 1.021 41 E CA 1.724 58.081 56.400 -0.072 0.000 0.825 41 E CB -0.156 29.507 29.700 -0.062 0.000 0.756 41 E HN 0.734 nan 8.360 nan 0.000 0.454 42 N N 1.286 119.936 118.700 -0.083 0.000 2.569 42 N HA 0.168 4.910 4.740 0.002 0.000 0.254 42 N C -2.692 172.751 175.510 -0.112 0.000 1.004 42 N CA -1.130 51.877 53.050 -0.072 0.000 0.904 42 N CB 1.737 40.197 38.487 -0.045 0.000 1.165 42 N HN -0.076 nan 8.380 nan 0.000 0.513 43 P HA 0.048 nan 4.420 nan 0.000 0.265 43 P C -0.801 176.423 177.300 -0.125 0.000 1.222 43 P CA 0.255 63.161 63.100 -0.322 0.000 0.767 43 P CB 0.683 32.201 31.700 -0.303 0.000 0.801 44 R N 2.955 123.348 120.500 -0.178 0.000 2.668 44 R HA 0.319 4.660 4.340 0.002 0.000 0.272 44 R C -1.086 175.332 176.300 0.197 0.000 1.019 44 R CA -0.895 55.278 56.100 0.122 0.000 0.894 44 R CB 1.579 31.908 30.300 0.050 0.000 1.228 44 R HN 0.316 nan 8.270 nan 0.000 0.460 45 Y N 2.223 122.765 120.300 0.402 0.000 2.465 45 Y HA 0.044 4.596 4.550 0.002 0.000 0.331 45 Y C 0.199 176.198 175.900 0.165 0.000 1.102 45 Y CA 0.558 58.886 58.100 0.381 0.000 1.358 45 Y CB 0.785 39.504 38.460 0.432 0.000 1.213 45 Y HN 0.324 nan 8.280 nan 0.000 0.525 46 E N 6.917 127.266 120.200 0.249 0.000 2.227 46 E HA 0.302 4.653 4.350 0.002 0.000 0.268 46 E C -2.623 173.859 176.600 -0.197 0.000 0.907 46 E CA -2.195 54.087 56.400 -0.196 0.000 0.786 46 E CB 1.614 31.208 29.700 -0.177 0.000 1.191 46 E HN 0.354 nan 8.360 nan 0.000 0.411 47 P HA 0.167 nan 4.420 nan 0.000 0.271 47 P C 0.108 177.296 177.300 -0.186 0.000 1.216 47 P CA -0.174 62.814 63.100 -0.187 0.000 0.776 47 P CB 0.954 32.526 31.700 -0.214 0.000 0.881 48 R N 0.725 121.111 120.500 -0.190 0.000 2.509 48 R HA 0.480 4.822 4.340 0.002 0.000 0.297 48 R C 0.187 176.373 176.300 -0.191 0.000 0.951 48 R CA -0.212 55.784 56.100 -0.173 0.000 1.103 48 R CB 0.728 30.933 30.300 -0.157 0.000 1.283 48 R HN 0.525 nan 8.270 nan 0.000 0.534 49 A N 0.723 123.355 122.820 -0.313 0.000 2.449 49 A HA 0.512 4.833 4.320 0.002 0.000 0.302 49 A C 0.685 178.009 177.584 -0.434 0.000 1.048 49 A CA -0.664 51.123 52.037 -0.416 0.000 0.708 49 A CB 1.732 20.278 19.000 -0.756 0.000 1.274 49 A HN -0.101 nan 8.150 nan 0.000 0.410 50 R N 1.550 121.919 120.500 -0.219 0.000 2.120 50 R HA -0.135 4.207 4.340 0.002 0.000 0.234 50 R C 1.734 178.030 176.300 -0.007 0.000 1.123 50 R CA 1.997 58.051 56.100 -0.077 0.000 0.975 50 R CB -0.210 30.103 30.300 0.021 0.000 0.866 50 R HN 0.983 nan 8.270 nan 0.000 0.446 51 W N -0.759 120.588 121.300 0.079 0.000 2.611 51 W HA -0.013 4.648 4.660 0.001 0.000 0.251 51 W C 0.906 177.498 176.519 0.121 0.000 1.265 51 W CA 0.063 57.460 57.345 0.086 0.000 1.295 51 W CB -0.535 28.968 29.460 0.071 0.000 1.129 51 W HN -0.091 nan 8.180 nan 0.000 0.630 52 M N 1.420 120.908 119.600 -0.186 0.000 2.558 52 M HA -0.012 4.469 4.480 0.002 0.000 0.255 52 M C 1.522 177.950 176.300 0.213 0.000 1.113 52 M CA 0.894 56.184 55.300 -0.016 0.000 1.097 52 M CB -0.793 31.710 32.600 -0.161 0.000 1.426 52 M HN 0.135 nan 8.290 nan 0.000 0.488 53 E N 0.512 120.792 120.200 0.134 0.000 2.268 53 E HA -0.206 4.146 4.350 0.002 0.000 0.195 53 E C 1.776 178.500 176.600 0.206 0.000 0.995 53 E CA 0.803 57.295 56.400 0.152 0.000 0.836 53 E CB -0.084 29.646 29.700 0.049 0.000 0.763 53 E HN 0.667 nan 8.360 nan 0.000 0.491 54 Q N 0.883 120.797 119.800 0.191 0.000 2.472 54 Q HA -0.003 4.338 4.340 0.002 0.000 0.208 54 Q C 0.085 176.182 176.000 0.162 0.000 0.958 54 Q CA 0.454 56.356 55.803 0.166 0.000 0.932 54 Q CB 0.126 28.953 28.738 0.148 0.000 1.007 54 Q HN 0.030 nan 8.270 nan 0.000 0.508 55 E N 1.988 122.289 120.200 0.167 0.000 2.344 55 E HA 0.186 4.537 4.350 0.002 0.000 0.270 55 E C 0.214 176.939 176.600 0.209 0.000 1.021 55 E CA 0.327 56.735 56.400 0.012 0.000 0.887 55 E CB 1.016 30.385 29.700 -0.551 0.000 0.997 55 E HN 0.373 nan 8.360 nan 0.000 0.429 56 G N 3.594 112.492 108.800 0.163 0.000 2.651 56 G HA2 0.096 4.058 3.960 0.002 0.000 0.260 56 G HA3 0.096 4.058 3.960 0.002 0.000 0.260 56 G C -1.299 173.805 174.900 0.340 0.000 1.216 56 G CA -0.851 44.389 45.100 0.234 0.000 0.913 56 G HN 0.313 nan 8.290 nan 0.000 0.535 57 P HA -0.127 nan 4.420 nan 0.000 0.216 57 P C 1.209 178.673 177.300 0.275 0.000 1.150 57 P CA 1.399 64.698 63.100 0.330 0.000 0.843 57 P CB 0.245 32.067 31.700 0.203 0.000 0.787 58 E N -1.381 118.935 120.200 0.192 0.000 2.110 58 E HA -0.205 4.146 4.350 0.002 0.000 0.193 58 E C 2.162 178.825 176.600 0.104 0.000 0.988 58 E CA 0.727 57.209 56.400 0.136 0.000 0.804 58 E CB -0.669 29.098 29.700 0.111 0.000 0.745 58 E HN 0.287 nan 8.360 nan 0.000 0.458 59 Y N 0.015 120.292 120.300 -0.037 0.000 2.097 59 Y HA -0.303 4.248 4.550 0.003 0.000 0.282 59 Y C 1.678 177.424 175.900 -0.256 0.000 1.152 59 Y CA 1.927 59.898 58.100 -0.215 0.000 1.136 59 Y CB -0.407 37.822 38.460 -0.385 0.000 0.975 59 Y HN 0.074 nan 8.280 nan 0.000 0.498 60 W N 0.429 121.873 121.300 0.241 0.000 2.363 60 W HA -0.134 4.527 4.660 0.001 0.000 0.296 60 W C 2.471 179.016 176.519 0.044 0.000 1.212 60 W CA 1.192 58.624 57.345 0.145 0.000 1.260 60 W CB -0.506 29.071 29.460 0.195 0.000 1.131 60 W HN 0.136 nan 8.180 nan 0.000 0.530 61 E N 0.978 121.314 120.200 0.226 0.000 2.038 61 E HA -0.203 4.148 4.350 0.002 0.000 0.195 61 E C 2.094 178.710 176.600 0.027 0.000 1.000 61 E CA 1.657 58.132 56.400 0.124 0.000 0.803 61 E CB -0.271 29.489 29.700 0.099 0.000 0.750 61 E HN 0.102 nan 8.360 nan 0.000 0.448 62 R N -0.113 120.353 120.500 -0.057 0.000 2.091 62 R HA -0.126 4.215 4.340 0.002 0.000 0.238 62 R C 2.107 178.290 176.300 -0.195 0.000 1.136 62 R CA 1.522 57.542 56.100 -0.133 0.000 0.959 62 R CB -0.167 30.021 30.300 -0.187 0.000 0.856 62 R HN 0.206 nan 8.270 nan 0.000 0.437 63 E N -0.483 119.543 120.200 -0.290 0.000 2.230 63 E HA -0.041 4.310 4.350 0.002 0.000 0.192 63 E C 1.922 178.544 176.600 0.037 0.000 0.987 63 E CA 0.960 57.185 56.400 -0.291 0.000 0.841 63 E CB -0.199 29.108 29.700 -0.655 0.000 0.783 63 E HN 0.238 nan 8.360 nan 0.000 0.481 64 T N 1.339 115.972 114.554 0.132 0.000 2.777 64 T HA -0.158 4.193 4.350 0.002 0.000 0.266 64 T C 1.852 176.536 174.700 -0.028 0.000 1.040 64 T CA 1.379 63.582 62.100 0.172 0.000 1.141 64 T CB -0.055 68.967 68.868 0.256 0.000 0.868 64 T HN 0.003 nan 8.240 nan 0.000 0.444 65 Q N 1.219 120.996 119.800 -0.038 0.000 2.119 65 Q HA 0.007 4.349 4.340 0.002 0.000 0.201 65 Q C 2.159 178.066 176.000 -0.155 0.000 0.972 65 Q CA 1.500 57.252 55.803 -0.085 0.000 0.847 65 Q CB -0.226 28.477 28.738 -0.058 0.000 0.903 65 Q HN 0.466 nan 8.270 nan 0.000 0.433 66 K N -0.843 119.456 120.400 -0.167 0.000 2.057 66 K HA -0.130 4.192 4.320 0.002 0.000 0.207 66 K C 1.834 178.269 176.600 -0.274 0.000 1.049 66 K CA 1.262 57.426 56.287 -0.204 0.000 0.931 66 K CB -0.221 32.149 32.500 -0.216 0.000 0.714 66 K HN 0.213 nan 8.250 nan 0.000 0.440 67 A N 1.467 124.088 122.820 -0.332 0.000 1.902 67 A HA -0.169 4.153 4.320 0.002 0.000 0.217 67 A C 1.897 179.002 177.584 -0.799 0.000 1.181 67 A CA 1.658 53.342 52.037 -0.589 0.000 0.623 67 A CB -0.345 18.008 19.000 -1.078 0.000 0.818 67 A HN 0.325 nan 8.150 nan 0.000 0.443 68 K N -0.765 119.266 120.400 -0.614 0.000 2.097 68 K HA -0.088 4.233 4.320 0.002 0.000 0.206 68 K C 2.100 178.472 176.600 -0.380 0.000 1.049 68 K CA 1.030 57.056 56.287 -0.435 0.000 0.933 68 K CB -0.385 31.996 32.500 -0.198 0.000 0.717 68 K HN 0.475 nan 8.250 nan 0.000 0.442 69 G N 1.543 110.157 108.800 -0.310 0.000 2.402 69 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 69 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 69 G C 1.309 176.042 174.900 -0.277 0.000 1.162 69 G CA 0.598 45.556 45.100 -0.237 0.000 0.777 69 G HN 0.190 nan 8.290 nan 0.000 0.539 70 N N 0.586 119.065 118.700 -0.368 0.000 2.166 70 N HA -0.097 4.644 4.740 0.002 0.000 0.186 70 N C 2.010 177.118 175.510 -0.671 0.000 1.019 70 N CA 1.225 54.033 53.050 -0.403 0.000 0.856 70 N CB -0.328 37.953 38.487 -0.343 0.000 0.993 70 N HN 0.634 nan 8.380 nan 0.000 0.426 71 E N 0.558 120.068 120.200 -1.150 0.000 2.077 71 E HA -0.259 4.092 4.350 0.002 0.000 0.193 71 E C 1.810 178.170 176.600 -0.401 0.000 0.989 71 E CA 1.110 56.743 56.400 -1.278 0.000 0.800 71 E CB 0.058 29.033 29.700 -1.208 0.000 0.746 71 E HN 0.147 nan 8.360 nan 0.000 0.452 72 Q N 0.568 120.201 119.800 -0.279 0.000 2.084 72 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 72 Q C 2.119 178.115 176.000 -0.008 0.000 0.978 72 Q CA 2.304 58.043 55.803 -0.107 0.000 0.844 72 Q CB -0.390 28.288 28.738 -0.099 0.000 0.898 72 Q HN 0.167 nan 8.270 nan 0.000 0.426 73 S N -0.311 115.400 115.700 0.020 0.000 2.370 73 S HA -0.108 4.363 4.470 0.002 0.000 0.226 73 S C 1.665 176.448 174.600 0.306 0.000 1.033 73 S CA 1.354 59.646 58.200 0.154 0.000 1.011 73 S CB -0.538 62.780 63.200 0.197 0.000 0.852 73 S HN 0.468 nan 8.310 nan 0.000 0.457 74 F N 1.521 121.499 119.950 0.046 0.000 2.146 74 F HA -0.090 4.438 4.527 0.002 0.000 0.298 74 F C 2.779 178.626 175.800 0.079 0.000 1.096 74 F CA 0.914 58.987 58.000 0.122 0.000 1.275 74 F CB -0.138 39.007 39.000 0.241 0.000 1.008 74 F HN 0.102 nan 8.300 nan 0.000 0.480 75 R N 0.710 121.343 120.500 0.222 0.000 2.094 75 R HA -0.185 4.156 4.340 0.002 0.000 0.239 75 R C 2.038 178.372 176.300 0.056 0.000 1.137 75 R CA 2.053 58.221 56.100 0.113 0.000 0.943 75 R CB -0.735 29.602 30.300 0.062 0.000 0.850 75 R HN 0.153 nan 8.270 nan 0.000 0.433 76 V N 1.844 121.785 119.914 0.044 0.000 2.295 76 V HA -0.246 3.876 4.120 0.002 0.000 0.246 76 V C 1.881 177.946 176.094 -0.049 0.000 1.049 76 V CA 2.162 64.460 62.300 -0.002 0.000 1.024 76 V CB -0.592 31.236 31.823 0.008 0.000 0.648 76 V HN 0.391 nan 8.190 nan 0.000 0.447 77 D N 0.176 120.562 120.400 -0.024 0.000 2.116 77 D HA -0.182 4.459 4.640 0.002 0.000 0.193 77 D C 2.143 178.321 176.300 -0.202 0.000 0.998 77 D CA 1.407 55.336 54.000 -0.118 0.000 0.836 77 D CB -0.365 40.373 40.800 -0.104 0.000 0.951 77 D HN 0.340 nan 8.370 nan 0.000 0.449 78 L N 0.371 121.530 121.223 -0.106 0.000 2.012 78 L HA -0.169 4.173 4.340 0.002 0.000 0.210 78 L C 2.651 179.446 176.870 -0.124 0.000 1.073 78 L CA 1.274 56.068 54.840 -0.077 0.000 0.748 78 L CB -0.265 41.824 42.059 0.049 0.000 0.891 78 L HN -0.016 nan 8.230 nan 0.000 0.431 79 R N -0.806 119.633 120.500 -0.101 0.000 2.081 79 R HA -0.134 4.208 4.340 0.002 0.000 0.235 79 R C 2.254 178.424 176.300 -0.217 0.000 1.131 79 R CA 1.866 57.895 56.100 -0.118 0.000 0.960 79 R CB -0.828 29.424 30.300 -0.080 0.000 0.856 79 R HN 0.349 nan 8.270 nan 0.000 0.436 80 T N 1.770 116.144 114.554 -0.300 0.000 2.708 80 T HA -0.091 4.260 4.350 0.002 0.000 0.266 80 T C 1.926 176.192 174.700 -0.723 0.000 1.037 80 T CA 1.143 62.928 62.100 -0.524 0.000 1.146 80 T CB -0.183 68.360 68.868 -0.542 0.000 0.865 80 T HN 0.117 nan 8.240 nan 0.000 0.435 81 L N 0.260 121.124 121.223 -0.598 0.000 2.131 81 L HA -0.037 4.304 4.340 0.002 0.000 0.210 81 L C 2.405 179.099 176.870 -0.293 0.000 1.092 81 L CA 0.492 54.984 54.840 -0.580 0.000 0.759 81 L CB -0.539 40.865 42.059 -1.090 0.000 0.903 81 L HN 0.179 nan 8.230 nan 0.000 0.435 82 L N 0.195 121.264 121.223 -0.257 0.000 2.043 82 L HA -0.163 4.178 4.340 0.002 0.000 0.212 82 L C 2.384 179.211 176.870 -0.072 0.000 1.075 82 L CA 2.180 56.937 54.840 -0.140 0.000 0.752 82 L CB -1.083 40.899 42.059 -0.129 0.000 0.891 82 L HN 0.200 nan 8.230 nan 0.000 0.432 83 G N -2.329 106.387 108.800 -0.140 0.000 2.394 83 G HA2 -0.272 3.690 3.960 0.002 0.000 0.215 83 G HA3 -0.272 3.690 3.960 0.002 0.000 0.215 83 G C 1.361 176.273 174.900 0.020 0.000 1.165 83 G CA 0.561 45.613 45.100 -0.081 0.000 0.784 83 G HN 0.349 nan 8.290 nan 0.000 0.535 84 Y N -0.080 120.131 120.300 -0.148 0.000 2.224 84 Y HA -0.027 4.524 4.550 0.002 0.000 0.289 84 Y C 1.965 177.655 175.900 -0.351 0.000 1.146 84 Y CA 0.062 57.997 58.100 -0.275 0.000 1.182 84 Y CB -0.682 37.543 38.460 -0.392 0.000 0.983 84 Y HN 0.320 nan 8.280 nan 0.000 0.524 85 Y N -0.297 120.064 120.300 0.100 0.000 2.468 85 Y HA 0.131 4.682 4.550 0.002 0.000 0.268 85 Y C 0.945 176.882 175.900 0.061 0.000 1.177 85 Y CA -0.283 57.872 58.100 0.091 0.000 1.265 85 Y CB -0.493 38.054 38.460 0.146 0.000 1.103 85 Y HN 0.082 nan 8.280 nan 0.000 0.522 86 N N 1.581 120.358 118.700 0.128 0.000 2.714 86 N HA -0.250 4.492 4.740 0.002 0.000 0.252 86 N C -0.870 174.695 175.510 0.091 0.000 1.014 86 N CA 0.563 53.662 53.050 0.082 0.000 0.735 86 N CB -0.733 37.790 38.487 0.060 0.000 0.924 86 N HN 0.499 nan 8.380 nan 0.000 0.540 87 Q N -0.311 119.543 119.800 0.090 0.000 2.205 87 Q HA 0.453 4.794 4.340 0.002 0.000 0.249 87 Q C 0.286 176.324 176.000 0.064 0.000 0.948 87 Q CA -0.481 55.373 55.803 0.086 0.000 0.895 87 Q CB 1.103 29.876 28.738 0.058 0.000 1.249 87 Q HN 0.519 nan 8.270 nan 0.000 0.458 88 S N 0.335 116.088 115.700 0.089 0.000 2.576 88 S HA 0.121 4.592 4.470 0.002 0.000 0.276 88 S C 0.343 174.993 174.600 0.084 0.000 1.339 88 S CA -0.599 57.645 58.200 0.074 0.000 1.039 88 S CB 0.891 64.134 63.200 0.071 0.000 0.902 88 S HN 0.556 nan 8.310 nan 0.000 0.516 89 K N 1.603 122.037 120.400 0.056 0.000 2.515 89 K HA 0.055 4.376 4.320 0.002 0.000 0.196 89 K C 1.742 178.385 176.600 0.072 0.000 1.038 89 K CA 0.782 57.102 56.287 0.054 0.000 0.967 89 K CB -0.348 32.170 32.500 0.030 0.000 0.780 89 K HN 0.818 nan 8.250 nan 0.000 0.483 90 G N 0.671 109.516 108.800 0.075 0.000 2.838 90 G HA2 0.045 4.006 3.960 0.002 0.000 0.210 90 G HA3 0.045 4.006 3.960 0.002 0.000 0.210 90 G C 0.522 175.460 174.900 0.064 0.000 1.153 90 G CA -0.077 45.059 45.100 0.060 0.000 0.778 90 G HN 0.287 nan 8.290 nan 0.000 0.539 91 G N -0.112 108.756 108.800 0.112 0.000 2.451 91 G HA2 0.412 4.373 3.960 0.002 0.000 0.303 91 G HA3 0.412 4.373 3.960 0.002 0.000 0.303 91 G C -0.322 174.570 174.900 -0.013 0.000 1.166 91 G CA -0.120 44.998 45.100 0.031 0.000 0.884 91 G HN 0.146 nan 8.290 nan 0.000 0.514 92 S N 0.171 115.750 115.700 -0.203 0.000 2.513 92 S HA 0.483 4.954 4.470 0.002 0.000 0.276 92 S C -0.417 173.898 174.600 -0.475 0.000 1.254 92 S CA -0.646 57.445 58.200 -0.182 0.000 1.053 92 S CB 0.069 63.198 63.200 -0.119 0.000 0.958 92 S HN 0.574 nan 8.310 nan 0.000 0.491 93 H N 1.364 120.419 119.070 -0.024 0.000 2.928 93 H HA 0.475 5.032 4.556 0.002 0.000 0.371 93 H C -0.442 174.858 175.328 -0.047 0.000 1.186 93 H CA -0.678 55.316 56.048 -0.089 0.000 1.134 93 H CB 1.868 31.609 29.762 -0.034 0.000 1.824 93 H HN 0.705 nan 8.280 nan 0.000 0.554 94 T N -0.476 114.074 114.554 -0.008 0.000 2.876 94 T HA 0.627 4.978 4.350 0.002 0.000 0.289 94 T C -0.318 174.424 174.700 0.070 0.000 1.014 94 T CA -0.839 61.280 62.100 0.031 0.000 0.986 94 T CB 1.598 70.460 68.868 -0.011 0.000 1.021 94 T HN 0.501 nan 8.240 nan 0.000 0.458 95 I N 1.364 121.984 120.570 0.084 0.000 2.569 95 I HA 0.572 4.743 4.170 0.002 0.000 0.296 95 I C -1.199 174.906 176.117 -0.019 0.000 1.028 95 I CA -0.767 60.536 61.300 0.005 0.000 1.082 95 I CB 2.039 39.924 38.000 -0.191 0.000 1.264 95 I HN 0.800 nan 8.210 nan 0.000 0.429 96 Q N 5.066 124.853 119.800 -0.022 0.000 2.389 96 Q HA 0.692 5.034 4.340 0.002 0.000 0.277 96 Q C -1.751 174.209 176.000 -0.067 0.000 1.082 96 Q CA -0.787 55.036 55.803 0.033 0.000 0.810 96 Q CB 3.319 32.084 28.738 0.045 0.000 1.374 96 Q HN 0.475 nan 8.270 nan 0.000 0.422 97 V N 2.588 122.492 119.914 -0.016 0.000 2.760 97 V HA 0.539 4.661 4.120 0.002 0.000 0.309 97 V C -0.976 175.045 176.094 -0.121 0.000 1.077 97 V CA -0.609 61.598 62.300 -0.154 0.000 0.910 97 V CB 2.082 33.800 31.823 -0.174 0.000 1.008 97 V HN 0.641 nan 8.190 nan 0.000 0.424 98 I N 3.260 123.721 120.570 -0.182 0.000 2.362 98 I HA 0.595 4.766 4.170 0.002 0.000 0.289 98 I C -0.097 176.028 176.117 0.013 0.000 0.994 98 I CA -0.062 61.062 61.300 -0.292 0.000 1.158 98 I CB 1.860 39.498 38.000 -0.602 0.000 1.315 98 I HN 0.618 nan 8.210 nan 0.000 0.451 99 S N 4.141 119.936 115.700 0.158 0.000 2.548 99 S HA 0.978 5.449 4.470 0.002 0.000 0.286 99 S C -0.366 174.513 174.600 0.465 0.000 1.098 99 S CA 0.100 58.491 58.200 0.319 0.000 0.930 99 S CB 1.902 65.262 63.200 0.266 0.000 1.070 99 S HN 1.051 nan 8.310 nan 0.000 0.480 100 G N 1.214 110.345 108.800 0.552 0.000 2.332 100 G HA2 0.303 4.265 3.960 0.002 0.000 0.265 100 G HA3 0.303 4.265 3.960 0.002 0.000 0.265 100 G C -0.853 174.369 174.900 0.536 0.000 1.329 100 G CA -0.036 45.416 45.100 0.586 0.000 0.949 100 G HN 1.878 nan 8.290 nan 0.000 0.476 101 c N -1.435 117.432 118.600 0.445 0.000 2.797 101 c HA 0.912 5.483 4.570 0.002 0.000 0.306 101 c C -0.568 173.712 174.090 0.317 0.000 1.207 101 c CA -0.885 55.615 56.329 0.285 0.000 1.507 101 c CB 1.549 44.144 42.510 0.143 0.000 2.028 101 c HN 1.052 nan 8.230 nan 0.000 0.475 102 E N 1.099 121.433 120.200 0.223 0.000 2.187 102 E HA 0.652 5.003 4.350 0.002 0.000 0.268 102 E C -1.024 175.639 176.600 0.104 0.000 0.896 102 E CA -0.476 56.045 56.400 0.202 0.000 0.766 102 E CB 2.129 31.971 29.700 0.238 0.000 1.142 102 E HN 1.001 nan 8.360 nan 0.000 0.408 103 V N 1.402 121.381 119.914 0.109 0.000 2.680 103 V HA 0.856 4.978 4.120 0.002 0.000 0.309 103 V C 0.219 176.357 176.094 0.075 0.000 1.052 103 V CA -0.308 62.038 62.300 0.077 0.000 0.908 103 V CB 1.406 33.273 31.823 0.074 0.000 1.001 103 V HN 0.670 nan 8.190 nan 0.000 0.431 104 G N 2.573 111.399 108.800 0.043 0.000 2.621 104 G HA2 0.386 4.347 3.960 0.002 0.000 0.271 104 G HA3 0.386 4.347 3.960 0.002 0.000 0.271 104 G C 0.834 175.765 174.900 0.052 0.000 1.236 104 G CA 0.124 45.241 45.100 0.028 0.000 0.958 104 G HN 1.110 nan 8.290 nan 0.000 0.512 105 S N 0.348 116.066 115.700 0.030 0.000 2.407 105 S HA -0.190 4.281 4.470 0.002 0.000 0.235 105 S C 1.809 176.432 174.600 0.038 0.000 1.036 105 S CA 1.892 60.119 58.200 0.044 0.000 1.013 105 S CB -0.218 62.990 63.200 0.015 0.000 0.820 105 S HN 0.824 nan 8.310 nan 0.000 0.476 106 D N -0.166 120.247 120.400 0.021 0.000 2.340 106 D HA 0.225 4.867 4.640 0.002 0.000 0.220 106 D C 1.227 177.530 176.300 0.005 0.000 1.039 106 D CA 0.713 54.718 54.000 0.008 0.000 0.866 106 D CB -0.624 40.177 40.800 0.001 0.000 0.913 106 D HN 0.399 nan 8.370 nan 0.000 0.523 107 G N 0.344 109.154 108.800 0.017 0.000 2.179 107 G HA2 -0.315 3.646 3.960 0.002 0.000 0.260 107 G HA3 -0.315 3.646 3.960 0.002 0.000 0.260 107 G C 0.294 175.195 174.900 0.001 0.000 0.977 107 G CA -0.058 45.046 45.100 0.007 0.000 0.641 107 G HN 0.424 nan 8.290 nan 0.000 0.533 108 R N -0.437 120.064 120.500 0.003 0.000 2.490 108 R HA 0.483 4.824 4.340 0.002 0.000 0.278 108 R C 0.306 176.606 176.300 0.000 0.000 1.069 108 R CA -0.822 55.275 56.100 -0.004 0.000 1.080 108 R CB 1.123 31.418 30.300 -0.008 0.000 1.030 108 R HN 0.234 nan 8.270 nan 0.000 0.491 109 L N 3.200 124.418 121.223 -0.008 0.000 2.462 109 L HA 0.004 4.345 4.340 0.002 0.000 0.272 109 L C 0.750 177.608 176.870 -0.020 0.000 1.166 109 L CA 0.691 55.525 54.840 -0.011 0.000 0.880 109 L CB 0.429 42.474 42.059 -0.025 0.000 1.142 109 L HN 0.649 nan 8.230 nan 0.000 0.473 110 L N 4.159 125.373 121.223 -0.016 0.000 2.200 110 L HA 0.280 4.621 4.340 0.002 0.000 0.200 110 L C 0.799 177.626 176.870 -0.070 0.000 1.072 110 L CA 0.297 55.121 54.840 -0.027 0.000 0.787 110 L CB -0.041 42.017 42.059 -0.003 0.000 0.957 110 L HN 0.559 nan 8.230 nan 0.000 0.459 111 R N -0.808 119.624 120.500 -0.113 0.000 2.584 111 R HA 0.490 4.831 4.340 0.002 0.000 0.276 111 R C -0.976 175.103 176.300 -0.369 0.000 1.046 111 R CA -0.438 55.495 56.100 -0.278 0.000 0.906 111 R CB 2.057 32.121 30.300 -0.393 0.000 1.215 111 R HN 0.048 nan 8.270 nan 0.000 0.449 112 G N 2.092 110.669 108.800 -0.371 0.000 2.470 112 G HA2 0.553 4.515 3.960 0.002 0.000 0.320 112 G HA3 0.553 4.515 3.960 0.002 0.000 0.320 112 G C -1.363 173.351 174.900 -0.309 0.000 1.245 112 G CA -0.272 44.683 45.100 -0.241 0.000 0.935 112 G HN 0.362 nan 8.290 nan 0.000 0.476 113 Y N 0.281 120.659 120.300 0.131 0.000 2.377 113 Y HA 0.603 5.154 4.550 0.002 0.000 0.339 113 Y C 0.373 176.378 175.900 0.175 0.000 1.011 113 Y CA -0.788 57.394 58.100 0.136 0.000 1.093 113 Y CB 2.798 41.339 38.460 0.135 0.000 1.201 113 Y HN 0.462 nan 8.280 nan 0.000 0.455 114 Q N 2.780 122.786 119.800 0.343 0.000 3.025 114 Q HA 0.308 4.649 4.340 0.002 0.000 0.216 114 Q C -1.874 174.412 176.000 0.476 0.000 0.828 114 Q CA -0.361 55.676 55.803 0.389 0.000 0.806 114 Q CB 0.891 29.875 28.738 0.411 0.000 1.423 114 Q HN 0.723 nan 8.270 nan 0.000 0.455 115 Q N 1.722 121.741 119.800 0.365 0.000 2.337 115 Q HA 0.573 4.915 4.340 0.002 0.000 0.266 115 Q C -1.227 174.969 176.000 0.325 0.000 1.023 115 Q CA -0.728 55.294 55.803 0.365 0.000 0.829 115 Q CB 2.176 31.044 28.738 0.215 0.000 1.306 115 Q HN 0.440 nan 8.270 nan 0.000 0.449 116 Y N 0.296 120.769 120.300 0.287 0.000 2.468 116 Y HA 0.738 5.289 4.550 0.002 0.000 0.342 116 Y C -0.389 175.659 175.900 0.247 0.000 1.021 116 Y CA -0.804 57.457 58.100 0.269 0.000 1.079 116 Y CB 2.209 40.892 38.460 0.371 0.000 1.226 116 Y HN 0.692 nan 8.280 nan 0.000 0.460 117 A N 2.471 125.467 122.820 0.294 0.000 2.393 117 A HA 0.639 4.960 4.320 0.002 0.000 0.306 117 A C -2.403 175.312 177.584 0.218 0.000 1.050 117 A CA -0.641 51.543 52.037 0.245 0.000 0.724 117 A CB 0.949 20.030 19.000 0.135 0.000 1.248 117 A HN 0.612 nan 8.150 nan 0.000 0.424 118 Y N 1.594 121.921 120.300 0.043 0.000 2.341 118 Y HA 0.433 4.984 4.550 0.002 0.000 0.338 118 Y C -0.093 175.766 175.900 -0.068 0.000 0.965 118 Y CA -0.856 57.197 58.100 -0.078 0.000 1.108 118 Y CB 1.066 39.401 38.460 -0.208 0.000 1.180 118 Y HN 0.891 nan 8.280 nan 0.000 0.458 119 D N 4.456 124.562 120.400 -0.491 0.000 2.708 119 D HA -0.191 4.450 4.640 0.002 0.000 0.236 119 D C 1.170 177.364 176.300 -0.177 0.000 1.146 119 D CA 1.925 55.682 54.000 -0.404 0.000 0.662 119 D CB -1.164 39.289 40.800 -0.580 0.000 1.059 119 D HN 1.227 nan 8.370 nan 0.000 0.428 120 G N -2.023 106.729 108.800 -0.081 0.000 2.159 120 G HA2 -0.345 3.616 3.960 0.002 0.000 0.256 120 G HA3 -0.345 3.616 3.960 0.002 0.000 0.256 120 G C 0.465 175.371 174.900 0.010 0.000 0.977 120 G CA 0.414 45.500 45.100 -0.023 0.000 0.652 120 G HN 0.626 nan 8.290 nan 0.000 0.531 121 C N 0.888 120.204 119.300 0.027 0.000 2.561 121 C HA 0.621 5.082 4.460 0.002 0.000 0.319 121 C C 0.167 175.246 174.990 0.147 0.000 1.198 121 C CA -1.350 57.711 59.018 0.072 0.000 1.665 121 C CB 1.524 29.299 27.740 0.059 0.000 2.258 121 C HN 0.454 nan 8.230 nan 0.000 0.493 122 D N 0.576 121.067 120.400 0.151 0.000 2.525 122 D HA 0.016 4.658 4.640 0.002 0.000 0.235 122 D C -0.042 176.428 176.300 0.283 0.000 1.137 122 D CA 0.584 54.703 54.000 0.199 0.000 0.868 122 D CB 0.598 41.489 40.800 0.151 0.000 1.180 122 D HN 0.723 nan 8.370 nan 0.000 0.465 123 Y N 2.378 122.791 120.300 0.188 0.000 2.583 123 Y HA 0.391 4.942 4.550 0.002 0.000 0.270 123 Y C 0.139 176.119 175.900 0.133 0.000 1.113 123 Y CA 0.097 58.305 58.100 0.180 0.000 1.307 123 Y CB 0.635 39.221 38.460 0.211 0.000 1.369 123 Y HN 0.421 nan 8.280 nan 0.000 0.506 124 I N 0.597 121.258 120.570 0.151 0.000 2.827 124 I HA 0.656 4.827 4.170 0.002 0.000 0.298 124 I C -1.878 174.471 176.117 0.386 0.000 1.235 124 I CA -1.037 60.312 61.300 0.082 0.000 1.021 124 I CB 2.120 39.986 38.000 -0.224 0.000 1.259 124 I HN 0.191 nan 8.210 nan 0.000 0.427 125 A N 5.814 128.894 122.820 0.434 0.000 2.520 125 A HA 0.641 4.962 4.320 0.002 0.000 0.298 125 A C -1.764 176.093 177.584 0.456 0.000 1.051 125 A CA -0.522 51.798 52.037 0.471 0.000 0.690 125 A CB 1.681 20.860 19.000 0.298 0.000 1.281 125 A HN 0.652 nan 8.150 nan 0.000 0.402 126 L N 2.104 123.505 121.223 0.296 0.000 2.410 126 L HA 0.287 4.628 4.340 0.002 0.000 0.273 126 L C 0.051 176.854 176.870 -0.112 0.000 1.152 126 L CA -0.016 54.703 54.840 -0.203 0.000 0.855 126 L CB 0.143 41.959 42.059 -0.405 0.000 1.129 126 L HN 0.701 nan 8.230 nan 0.000 0.463 127 N N 3.381 121.974 118.700 -0.178 0.000 2.399 127 N HA 0.031 4.773 4.740 0.002 0.000 0.250 127 N C 0.722 176.160 175.510 -0.120 0.000 1.272 127 N CA -0.162 52.829 53.050 -0.098 0.000 0.928 127 N CB 0.542 38.980 38.487 -0.082 0.000 1.158 127 N HN 0.634 nan 8.380 nan 0.000 0.463 128 E N 0.090 120.240 120.200 -0.082 0.000 2.267 128 E HA -0.211 4.140 4.350 0.002 0.000 0.197 128 E C 0.594 177.139 176.600 -0.093 0.000 0.998 128 E CA 1.019 57.364 56.400 -0.091 0.000 0.830 128 E CB -0.029 29.632 29.700 -0.065 0.000 0.751 128 E HN 0.579 nan 8.360 nan 0.000 0.491 129 D N 0.880 121.226 120.400 -0.089 0.000 2.310 129 D HA -0.181 4.460 4.640 0.002 0.000 0.212 129 D C 1.109 177.345 176.300 -0.106 0.000 0.965 129 D CA 0.436 54.385 54.000 -0.084 0.000 0.879 129 D CB -0.336 40.422 40.800 -0.070 0.000 0.921 129 D HN 0.229 nan 8.370 nan 0.000 0.510 130 L N -1.879 119.253 121.223 -0.152 0.000 4.232 130 L HA -0.306 4.036 4.340 0.002 0.000 0.415 130 L C 1.094 177.849 176.870 -0.192 0.000 1.168 130 L CA 0.995 55.729 54.840 -0.178 0.000 0.966 130 L CB -1.671 40.321 42.059 -0.112 0.000 2.052 130 L HN 0.160 nan 8.230 nan 0.000 0.887 131 K N -1.149 119.128 120.400 -0.204 0.000 2.504 131 K HA 0.165 4.486 4.320 0.002 0.000 0.203 131 K C 0.892 177.372 176.600 -0.201 0.000 1.350 131 K CA 0.954 57.150 56.287 -0.152 0.000 0.953 131 K CB 0.943 33.398 32.500 -0.075 0.000 1.243 131 K HN 0.474 nan 8.250 nan 0.000 0.534 132 T N -1.981 112.417 114.554 -0.259 0.000 2.940 132 T HA 0.570 4.921 4.350 0.002 0.000 0.288 132 T C -1.210 173.266 174.700 -0.373 0.000 1.045 132 T CA -0.850 61.135 62.100 -0.191 0.000 1.018 132 T CB 1.206 70.055 68.868 -0.031 0.000 1.151 132 T HN 0.080 nan 8.240 nan 0.000 0.529 133 W N -0.117 121.223 121.300 0.068 0.000 2.761 133 W HA 0.570 5.231 4.660 0.002 0.000 0.340 133 W C -0.522 176.018 176.519 0.036 0.000 1.072 133 W CA -0.772 56.619 57.345 0.077 0.000 1.215 133 W CB 2.031 31.551 29.460 0.101 0.000 1.420 133 W HN 0.594 nan 8.180 nan 0.000 0.519 134 T N 2.647 117.368 114.554 0.278 0.000 2.756 134 T HA 0.596 4.947 4.350 0.002 0.000 0.290 134 T C -0.096 174.673 174.700 0.116 0.000 0.985 134 T CA -0.400 61.793 62.100 0.155 0.000 0.955 134 T CB 0.563 69.499 68.868 0.113 0.000 0.930 134 T HN 0.484 nan 8.240 nan 0.000 0.451 135 A N 2.378 125.212 122.820 0.023 0.000 2.301 135 A HA 0.716 5.038 4.320 0.002 0.000 0.298 135 A C 1.370 178.908 177.584 -0.076 0.000 1.185 135 A CA -0.533 51.440 52.037 -0.107 0.000 0.830 135 A CB 0.403 19.291 19.000 -0.186 0.000 1.112 135 A HN 0.950 nan 8.150 nan 0.000 0.508 136 A N 2.106 124.874 122.820 -0.088 0.000 2.016 136 A HA 0.281 4.602 4.320 0.002 0.000 0.217 136 A C 0.773 178.355 177.584 -0.002 0.000 1.162 136 A CA 1.706 53.741 52.037 -0.004 0.000 0.662 136 A CB -0.308 18.727 19.000 0.059 0.000 0.812 136 A HN 0.933 nan 8.150 nan 0.000 0.450 137 D N -4.002 116.368 120.400 -0.050 0.000 2.895 137 D HA 0.146 4.788 4.640 0.002 0.000 0.320 137 D C 0.885 177.119 176.300 -0.110 0.000 1.249 137 D CA -0.364 53.621 54.000 -0.026 0.000 0.997 137 D CB -0.340 40.508 40.800 0.080 0.000 1.430 137 D HN -0.123 nan 8.370 nan 0.000 0.558 138 M N 0.373 119.908 119.600 -0.109 0.000 2.099 138 M HA -0.018 4.463 4.480 0.002 0.000 0.262 138 M C 1.699 177.829 176.300 -0.284 0.000 1.067 138 M CA 2.373 57.568 55.300 -0.175 0.000 1.124 138 M CB -0.967 31.544 32.600 -0.148 0.000 1.353 138 M HN 0.565 nan 8.290 nan 0.000 0.410 139 A N 0.439 123.062 122.820 -0.328 0.000 1.908 139 A HA -0.030 4.291 4.320 0.002 0.000 0.218 139 A C 2.349 179.673 177.584 -0.434 0.000 1.181 139 A CA 2.212 53.964 52.037 -0.475 0.000 0.627 139 A CB -1.207 17.436 19.000 -0.595 0.000 0.818 139 A HN 0.690 nan 8.150 nan 0.000 0.445 140 A N -0.551 121.982 122.820 -0.479 0.000 2.067 140 A HA 0.079 4.400 4.320 0.002 0.000 0.219 140 A C 2.046 179.289 177.584 -0.569 0.000 1.158 140 A CA 1.152 52.654 52.037 -0.891 0.000 0.661 140 A CB -0.528 17.803 19.000 -1.114 0.000 0.801 140 A HN 0.484 nan 8.150 nan 0.000 0.452 141 L N -0.593 120.393 121.223 -0.394 0.000 2.131 141 L HA -0.189 4.152 4.340 0.002 0.000 0.210 141 L C 2.302 178.991 176.870 -0.302 0.000 1.092 141 L CA 1.042 55.708 54.840 -0.291 0.000 0.759 141 L CB -0.532 41.395 42.059 -0.219 0.000 0.903 141 L HN 0.414 nan 8.230 nan 0.000 0.435 142 I N -0.677 119.656 120.570 -0.394 0.000 2.179 142 I HA -0.276 3.896 4.170 0.002 0.000 0.242 142 I C 2.473 178.385 176.117 -0.342 0.000 1.088 142 I CA 1.606 62.680 61.300 -0.377 0.000 1.357 142 I CB -0.676 36.947 38.000 -0.628 0.000 1.051 142 I HN 0.189 nan 8.210 nan 0.000 0.409 143 T N 0.505 114.774 114.554 -0.475 0.000 2.746 143 T HA -0.213 4.139 4.350 0.002 0.000 0.267 143 T C 1.901 176.078 174.700 -0.871 0.000 1.039 143 T CA 1.434 63.068 62.100 -0.777 0.000 1.142 143 T CB -0.208 68.096 68.868 -0.940 0.000 0.866 143 T HN 0.301 nan 8.240 nan 0.000 0.444 144 K N 0.427 120.463 120.400 -0.606 0.000 2.032 144 K HA -0.238 4.083 4.320 0.002 0.000 0.209 144 K C 2.321 178.803 176.600 -0.197 0.000 1.048 144 K CA 1.517 57.559 56.287 -0.409 0.000 0.927 144 K CB -0.277 32.110 32.500 -0.188 0.000 0.712 144 K HN 0.488 nan 8.250 nan 0.000 0.441 145 H N 0.779 119.716 119.070 -0.221 0.000 2.326 145 H HA -0.135 4.423 4.556 0.002 0.000 0.301 145 H C 2.124 177.396 175.328 -0.093 0.000 1.081 145 H CA 2.082 58.058 56.048 -0.119 0.000 1.334 145 H CB 0.103 29.791 29.762 -0.123 0.000 1.385 145 H HN 0.213 nan 8.280 nan 0.000 0.504 146 K N 0.006 120.297 120.400 -0.182 0.000 2.020 146 K HA -0.191 4.130 4.320 0.002 0.000 0.212 146 K C 2.150 178.738 176.600 -0.021 0.000 1.050 146 K CA 1.925 58.118 56.287 -0.156 0.000 0.929 146 K CB -0.276 32.121 32.500 -0.172 0.000 0.714 146 K HN 0.265 nan 8.250 nan 0.000 0.443 147 W N 1.634 122.792 121.300 -0.238 0.000 2.467 147 W HA -0.008 4.653 4.660 0.002 0.000 0.275 147 W C 1.840 178.329 176.519 -0.051 0.000 1.239 147 W CA 0.593 57.816 57.345 -0.204 0.000 1.266 147 W CB -0.578 28.597 29.460 -0.475 0.000 1.112 147 W HN 0.312 nan 8.180 nan 0.000 0.576 148 E N -0.141 120.148 120.200 0.148 0.000 2.077 148 E HA -0.253 4.098 4.350 0.002 0.000 0.193 148 E C 1.895 178.505 176.600 0.017 0.000 0.989 148 E CA 1.306 57.780 56.400 0.123 0.000 0.800 148 E CB -0.238 29.508 29.700 0.076 0.000 0.746 148 E HN 0.073 nan 8.360 nan 0.000 0.452 149 Q N -0.244 119.493 119.800 -0.106 0.000 2.436 149 Q HA 0.005 4.346 4.340 0.002 0.000 0.209 149 Q C 1.291 177.278 176.000 -0.022 0.000 0.965 149 Q CA 1.048 56.777 55.803 -0.123 0.000 0.910 149 Q CB 0.241 28.820 28.738 -0.266 0.000 0.980 149 Q HN 0.236 nan 8.270 nan 0.000 0.491 150 A N -1.678 121.164 122.820 0.036 0.000 2.343 150 A HA 0.478 4.799 4.320 0.002 0.000 0.223 150 A C 1.394 179.011 177.584 0.055 0.000 1.214 150 A CA 0.464 52.532 52.037 0.052 0.000 0.900 150 A CB -0.101 18.950 19.000 0.084 0.000 0.942 150 A HN 0.405 nan 8.150 nan 0.000 0.507 151 G N -0.011 108.837 108.800 0.079 0.000 2.160 151 G HA2 -0.289 3.672 3.960 0.002 0.000 0.251 151 G HA3 -0.289 3.672 3.960 0.002 0.000 0.251 151 G C 0.681 175.640 174.900 0.099 0.000 1.008 151 G CA 0.685 45.837 45.100 0.086 0.000 0.724 151 G HN 0.361 nan 8.290 nan 0.000 0.514 152 E N -0.055 120.216 120.200 0.119 0.000 2.130 152 E HA -0.206 4.145 4.350 0.002 0.000 0.196 152 E C 2.807 179.504 176.600 0.161 0.000 0.998 152 E CA 1.657 58.094 56.400 0.061 0.000 0.806 152 E CB -0.501 29.124 29.700 -0.124 0.000 0.738 152 E HN 0.970 nan 8.360 nan 0.000 0.459 153 A N 0.739 123.726 122.820 0.277 0.000 1.972 153 A HA -0.204 4.117 4.320 0.002 0.000 0.219 153 A C 2.005 179.616 177.584 0.045 0.000 1.169 153 A CA 1.682 53.796 52.037 0.127 0.000 0.635 153 A CB -0.287 18.735 19.000 0.037 0.000 0.810 153 A HN 0.140 nan 8.150 nan 0.000 0.446 154 E N -0.716 119.519 120.200 0.058 0.000 2.046 154 E HA -0.076 4.276 4.350 0.002 0.000 0.190 154 E C 2.211 178.836 176.600 0.042 0.000 0.982 154 E CA 1.053 57.476 56.400 0.037 0.000 0.800 154 E CB -0.198 29.524 29.700 0.036 0.000 0.756 154 E HN 0.586 nan 8.360 nan 0.000 0.449 155 R N 0.334 120.859 120.500 0.042 0.000 2.081 155 R HA -0.149 4.192 4.340 0.002 0.000 0.235 155 R C 2.168 178.507 176.300 0.065 0.000 1.131 155 R CA 1.085 57.209 56.100 0.040 0.000 0.960 155 R CB -0.272 30.035 30.300 0.011 0.000 0.856 155 R HN 0.178 nan 8.270 nan 0.000 0.436 156 L N 1.232 122.492 121.223 0.062 0.000 2.056 156 L HA -0.120 4.222 4.340 0.002 0.000 0.207 156 L C 2.418 179.368 176.870 0.133 0.000 1.078 156 L CA 1.737 56.637 54.840 0.100 0.000 0.749 156 L CB -0.626 41.484 42.059 0.086 0.000 0.901 156 L HN 0.114 nan 8.230 nan 0.000 0.433 157 R N -0.594 119.946 120.500 0.065 0.000 2.091 157 R HA -0.169 4.172 4.340 0.002 0.000 0.238 157 R C 2.157 178.492 176.300 0.058 0.000 1.136 157 R CA 1.449 57.573 56.100 0.040 0.000 0.959 157 R CB -0.387 29.914 30.300 0.002 0.000 0.856 157 R HN 0.502 nan 8.270 nan 0.000 0.437 158 A N 0.098 122.960 122.820 0.071 0.000 1.908 158 A HA -0.241 4.080 4.320 0.002 0.000 0.218 158 A C 2.003 179.645 177.584 0.098 0.000 1.181 158 A CA 1.501 53.580 52.037 0.070 0.000 0.627 158 A CB -0.871 18.170 19.000 0.069 0.000 0.818 158 A HN 0.650 nan 8.150 nan 0.000 0.445 159 Y N 0.426 120.748 120.300 0.037 0.000 2.145 159 Y HA -0.146 4.405 4.550 0.002 0.000 0.286 159 Y C 1.943 177.890 175.900 0.078 0.000 1.145 159 Y CA 1.905 60.039 58.100 0.057 0.000 1.148 159 Y CB -0.344 38.144 38.460 0.048 0.000 0.981 159 Y HN 0.205 nan 8.280 nan 0.000 0.507 160 L N 0.049 121.279 121.223 0.012 0.000 2.017 160 L HA -0.194 4.147 4.340 0.002 0.000 0.208 160 L C 2.307 179.120 176.870 -0.095 0.000 1.073 160 L CA 1.940 56.744 54.840 -0.060 0.000 0.745 160 L CB -0.522 41.585 42.059 0.081 0.000 0.894 160 L HN 0.270 nan 8.230 nan 0.000 0.432 161 E N -0.624 119.547 120.200 -0.049 0.000 2.285 161 E HA -0.044 4.308 4.350 0.002 0.000 0.194 161 E C 1.770 178.341 176.600 -0.049 0.000 0.997 161 E CA 0.654 57.029 56.400 -0.041 0.000 0.845 161 E CB 0.107 29.793 29.700 -0.023 0.000 0.782 161 E HN 0.546 nan 8.360 nan 0.000 0.491 162 G N 0.338 109.103 108.800 -0.059 0.000 2.534 162 G HA2 -0.084 3.877 3.960 0.002 0.000 0.224 162 G HA3 -0.084 3.877 3.960 0.002 0.000 0.224 162 G C 1.416 176.283 174.900 -0.055 0.000 1.822 162 G CA 0.412 45.488 45.100 -0.040 0.000 0.805 162 G HN 0.038 nan 8.290 nan 0.000 0.649 163 T N 0.601 115.129 114.554 -0.044 0.000 2.624 163 T HA -0.280 4.071 4.350 0.002 0.000 0.268 163 T C 2.295 176.990 174.700 -0.008 0.000 1.041 163 T CA 1.718 63.848 62.100 0.050 0.000 1.159 163 T CB -0.744 68.199 68.868 0.126 0.000 0.863 163 T HN 0.356 nan 8.240 nan 0.000 0.434 164 c N 1.045 119.398 118.600 -0.412 0.000 2.432 164 c HA -0.050 4.521 4.570 0.002 0.000 0.277 164 c C 2.814 176.905 174.090 0.001 0.000 1.249 164 c CA 0.701 56.868 56.329 -0.270 0.000 1.725 164 c CB -1.256 40.982 42.510 -0.453 0.000 2.028 164 c HN 0.418 nan 8.230 nan 0.000 0.477 165 V N 0.641 120.529 119.914 -0.043 0.000 2.295 165 V HA -0.201 3.920 4.120 0.002 0.000 0.246 165 V C 2.378 178.449 176.094 -0.038 0.000 1.049 165 V CA 2.436 64.726 62.300 -0.016 0.000 1.024 165 V CB -0.881 30.922 31.823 -0.032 0.000 0.648 165 V HN 0.583 nan 8.190 nan 0.000 0.447 166 E N -1.062 119.101 120.200 -0.061 0.000 2.085 166 E HA -0.253 4.099 4.350 0.002 0.000 0.194 166 E C 2.014 178.450 176.600 -0.273 0.000 0.994 166 E CA 1.894 58.194 56.400 -0.167 0.000 0.801 166 E CB -0.220 29.364 29.700 -0.193 0.000 0.743 166 E HN 0.714 nan 8.360 nan 0.000 0.453 167 W N 0.401 121.585 121.300 -0.193 0.000 2.418 167 W HA -0.067 4.594 4.660 0.002 0.000 0.292 167 W C 2.108 178.319 176.519 -0.513 0.000 1.213 167 W CA 0.158 57.270 57.345 -0.388 0.000 1.283 167 W CB -0.433 28.870 29.460 -0.262 0.000 1.119 167 W HN 0.123 nan 8.180 nan 0.000 0.542 168 L N 1.390 122.630 121.223 0.028 0.000 2.013 168 L HA -0.218 4.123 4.340 0.002 0.000 0.212 168 L C 2.529 179.355 176.870 -0.074 0.000 1.073 168 L CA 2.114 56.993 54.840 0.064 0.000 0.753 168 L CB -1.072 41.047 42.059 0.101 0.000 0.890 168 L HN 0.032 nan 8.230 nan 0.000 0.432 169 R N -0.637 119.782 120.500 -0.134 0.000 2.083 169 R HA -0.222 4.119 4.340 0.002 0.000 0.237 169 R C 2.606 178.783 176.300 -0.204 0.000 1.137 169 R CA 1.863 57.859 56.100 -0.174 0.000 0.951 169 R CB -0.405 29.794 30.300 -0.168 0.000 0.851 169 R HN 0.429 nan 8.270 nan 0.000 0.434 170 R N -0.567 119.766 120.500 -0.278 0.000 2.083 170 R HA -0.194 4.147 4.340 0.002 0.000 0.237 170 R C 2.033 178.269 176.300 -0.108 0.000 1.137 170 R CA 1.937 57.874 56.100 -0.272 0.000 0.951 170 R CB -0.442 29.578 30.300 -0.468 0.000 0.851 170 R HN 0.289 nan 8.270 nan 0.000 0.434 171 Y N 1.028 121.325 120.300 -0.006 0.000 2.165 171 Y HA -0.189 4.362 4.550 0.002 0.000 0.286 171 Y C 2.296 177.980 175.900 -0.359 0.000 1.155 171 Y CA 0.976 59.056 58.100 -0.034 0.000 1.164 171 Y CB -0.781 37.667 38.460 -0.018 0.000 0.978 171 Y HN 0.058 nan 8.280 nan 0.000 0.513 172 L N -0.179 120.938 121.223 -0.176 0.000 2.042 172 L HA -0.259 4.082 4.340 0.002 0.000 0.210 172 L C 2.429 179.113 176.870 -0.311 0.000 1.076 172 L CA 1.512 56.159 54.840 -0.321 0.000 0.749 172 L CB -0.517 41.334 42.059 -0.348 0.000 0.893 172 L HN 0.173 nan 8.230 nan 0.000 0.432 173 K N 0.128 120.396 120.400 -0.220 0.000 2.032 173 K HA -0.184 4.137 4.320 0.002 0.000 0.209 173 K C 1.771 178.267 176.600 -0.172 0.000 1.048 173 K CA 1.940 58.124 56.287 -0.171 0.000 0.927 173 K CB -0.295 32.129 32.500 -0.126 0.000 0.712 173 K HN 0.480 nan 8.250 nan 0.000 0.441 174 N N -0.726 117.878 118.700 -0.160 0.000 2.270 174 N HA -0.080 4.661 4.740 0.002 0.000 0.181 174 N C 1.634 176.929 175.510 -0.357 0.000 1.016 174 N CA 0.693 53.693 53.050 -0.084 0.000 0.870 174 N CB 0.152 38.759 38.487 0.201 0.000 0.979 174 N HN 0.195 nan 8.380 nan 0.000 0.431 175 G N 0.084 108.320 108.800 -0.939 0.000 3.044 175 G HA2 -0.071 3.891 3.960 0.002 0.000 0.223 175 G HA3 -0.071 3.891 3.960 0.002 0.000 0.223 175 G C 1.005 175.453 174.900 -0.753 0.000 1.123 175 G CA -0.316 43.795 45.100 -1.648 0.000 0.765 175 G HN 0.204 nan 8.290 nan 0.000 0.546 176 N N 1.798 120.230 118.700 -0.446 0.000 2.027 176 N HA -0.285 4.457 4.740 0.002 0.000 0.200 176 N C 2.437 177.863 175.510 -0.140 0.000 1.042 176 N CA 2.049 54.958 53.050 -0.235 0.000 0.871 176 N CB -0.245 38.140 38.487 -0.171 0.000 1.063 176 N HN 0.191 nan 8.380 nan 0.000 0.438 177 A N -0.271 122.479 122.820 -0.115 0.000 1.986 177 A HA -0.143 4.178 4.320 0.002 0.000 0.220 177 A C 2.304 179.883 177.584 -0.008 0.000 1.171 177 A CA 2.363 54.375 52.037 -0.042 0.000 0.640 177 A CB -0.892 18.095 19.000 -0.022 0.000 0.811 177 A HN 0.610 nan 8.150 nan 0.000 0.451 178 T N -0.221 114.313 114.554 -0.033 0.000 2.939 178 T HA 0.102 4.453 4.350 0.002 0.000 0.254 178 T C 1.729 176.482 174.700 0.088 0.000 1.041 178 T CA 1.037 63.173 62.100 0.062 0.000 1.142 178 T CB -0.274 68.706 68.868 0.187 0.000 0.874 178 T HN 0.335 nan 8.240 nan 0.000 0.452 179 L N 0.707 121.943 121.223 0.023 0.000 2.275 179 L HA 0.102 4.443 4.340 0.002 0.000 0.215 179 L C 2.126 179.084 176.870 0.145 0.000 1.119 179 L CA 0.761 55.662 54.840 0.103 0.000 0.790 179 L CB -0.520 41.548 42.059 0.014 0.000 0.919 179 L HN 0.220 nan 8.230 nan 0.000 0.443 180 L N -0.342 120.937 121.223 0.094 0.000 2.552 180 L HA -0.045 4.296 4.340 0.002 0.000 0.227 180 L C 1.434 178.397 176.870 0.155 0.000 1.146 180 L CA -0.054 54.849 54.840 0.104 0.000 0.858 180 L CB -0.294 41.800 42.059 0.059 0.000 0.969 180 L HN 0.208 nan 8.230 nan 0.000 0.451 181 R N 0.612 121.229 120.500 0.196 0.000 2.494 181 R HA -0.044 4.297 4.340 0.002 0.000 0.291 181 R C -0.753 175.765 176.300 0.363 0.000 0.953 181 R CA 0.746 56.983 56.100 0.229 0.000 1.098 181 R CB 0.252 30.645 30.300 0.155 0.000 0.911 181 R HN -0.109 nan 8.270 nan 0.000 0.407 182 T N 4.486 119.212 114.554 0.286 0.000 2.928 182 T HA 0.249 4.600 4.350 0.002 0.000 0.296 182 T C -1.543 173.332 174.700 0.292 0.000 1.000 182 T CA -0.802 61.490 62.100 0.320 0.000 0.989 182 T CB 1.294 70.289 68.868 0.212 0.000 1.005 182 T HN 0.536 nan 8.240 nan 0.000 0.442 183 D N 2.233 122.852 120.400 0.366 0.000 2.481 183 D HA 0.340 4.981 4.640 0.002 0.000 0.246 183 D C -0.316 176.130 176.300 0.242 0.000 1.109 183 D CA -0.378 53.783 54.000 0.269 0.000 0.845 183 D CB 1.921 42.874 40.800 0.254 0.000 1.160 183 D HN 0.310 nan 8.370 nan 0.000 0.534 184 S N 2.801 118.597 115.700 0.161 0.000 2.564 184 S HA 0.253 4.724 4.470 0.002 0.000 0.278 184 S C -2.087 172.536 174.600 0.037 0.000 1.333 184 S CA -0.897 57.346 58.200 0.070 0.000 1.048 184 S CB 0.675 63.925 63.200 0.084 0.000 0.900 184 S HN 0.341 nan 8.310 nan 0.000 0.505 185 P HA 0.157 nan 4.420 nan 0.000 0.268 185 P C -1.058 176.284 177.300 0.070 0.000 1.204 185 P CA -0.204 62.921 63.100 0.040 0.000 0.768 185 P CB 0.364 31.941 31.700 -0.204 0.000 0.842 186 K N 1.856 122.341 120.400 0.143 0.000 2.240 186 K HA 0.649 4.971 4.320 0.002 0.000 0.271 186 K C -0.112 176.602 176.600 0.190 0.000 1.018 186 K CA -0.535 55.830 56.287 0.130 0.000 0.874 186 K CB 1.517 34.089 32.500 0.121 0.000 1.098 186 K HN 0.466 nan 8.250 nan 0.000 0.458 187 A N 3.065 125.980 122.820 0.158 0.000 2.356 187 A HA 0.690 5.011 4.320 0.002 0.000 0.323 187 A C -1.125 176.620 177.584 0.268 0.000 1.119 187 A CA -0.615 51.535 52.037 0.189 0.000 0.790 187 A CB 0.797 19.834 19.000 0.061 0.000 1.273 187 A HN 0.922 nan 8.150 nan 0.000 0.452 188 H N -1.197 117.988 119.070 0.192 0.000 3.042 188 H HA 0.619 5.176 4.556 0.002 0.000 0.346 188 H C -2.278 173.246 175.328 0.327 0.000 1.294 188 H CA -0.802 55.362 56.048 0.195 0.000 1.141 188 H CB 0.669 30.511 29.762 0.134 0.000 1.872 188 H HN 0.459 nan 8.280 nan 0.000 0.541 189 V N 2.348 122.475 119.914 0.355 0.000 2.459 189 V HA 0.405 4.526 4.120 0.002 0.000 0.295 189 V C 0.599 177.029 176.094 0.559 0.000 1.029 189 V CA -0.207 62.356 62.300 0.438 0.000 0.874 189 V CB 1.465 33.606 31.823 0.530 0.000 0.985 189 V HN 1.015 nan 8.190 nan 0.000 0.438 190 T N 0.587 115.399 114.554 0.430 0.000 2.952 190 T HA 0.556 4.907 4.350 0.002 0.000 0.286 190 T C -0.703 173.829 174.700 -0.281 0.000 1.024 190 T CA -0.637 61.594 62.100 0.218 0.000 1.029 190 T CB 1.886 70.935 68.868 0.301 0.000 1.094 190 T HN 0.715 nan 8.240 nan 0.000 0.515 191 H N 0.930 119.436 119.070 -0.939 0.000 2.689 191 H HA 0.382 4.939 4.556 0.002 0.000 0.346 191 H C -1.217 173.456 175.328 -1.091 0.000 1.037 191 H CA -0.500 54.846 56.048 -1.169 0.000 1.234 191 H CB 1.189 29.800 29.762 -1.918 0.000 1.572 191 H HN 0.781 nan 8.280 nan 0.000 0.524 192 H N 2.022 120.841 119.070 -0.418 0.000 2.851 192 H HA 0.158 4.715 4.556 0.002 0.000 0.372 192 H C -0.088 175.083 175.328 -0.262 0.000 1.158 192 H CA -0.685 55.231 56.048 -0.220 0.000 1.159 192 H CB 2.041 31.689 29.762 -0.189 0.000 1.757 192 H HN 0.627 nan 8.280 nan 0.000 0.546 193 S N 2.744 118.436 115.700 -0.015 0.000 2.576 193 S HA 0.418 4.889 4.470 0.002 0.000 0.276 193 S C 0.332 174.889 174.600 -0.071 0.000 1.339 193 S CA -0.681 57.490 58.200 -0.048 0.000 1.039 193 S CB 1.442 64.641 63.200 -0.002 0.000 0.902 193 S HN 0.459 nan 8.310 nan 0.000 0.516 194 R N 1.012 121.459 120.500 -0.089 0.000 2.888 194 R HA 0.558 4.899 4.340 0.002 0.000 0.266 194 R C -2.871 173.393 176.300 -0.059 0.000 1.020 194 R CA -2.222 53.828 56.100 -0.083 0.000 0.963 194 R CB 0.952 31.184 30.300 -0.113 0.000 1.197 194 R HN 0.478 nan 8.270 nan 0.000 0.481 195 P HA -0.020 nan 4.420 nan 0.000 0.267 195 P C 0.174 177.451 177.300 -0.038 0.000 1.201 195 P CA 0.468 63.546 63.100 -0.037 0.000 0.775 195 P CB 0.516 32.196 31.700 -0.034 0.000 0.854 196 E N 1.657 121.840 120.200 -0.028 0.000 3.259 196 E HA -0.278 4.074 4.350 0.002 0.000 0.332 196 E C -0.216 176.366 176.600 -0.030 0.000 1.477 196 E CA 2.318 58.702 56.400 -0.026 0.000 1.742 196 E CB -1.500 28.185 29.700 -0.026 0.000 1.842 196 E HN 0.690 nan 8.360 nan 0.000 0.499 197 D N 0.784 121.163 120.400 -0.034 0.000 2.587 197 D HA 0.227 4.868 4.640 0.002 0.000 0.233 197 D C -0.204 176.063 176.300 -0.055 0.000 1.213 197 D CA -0.053 53.926 54.000 -0.035 0.000 0.827 197 D CB 0.078 40.862 40.800 -0.027 0.000 1.006 197 D HN 0.143 nan 8.370 nan 0.000 0.490 198 K N 0.335 120.691 120.400 -0.074 0.000 2.328 198 K HA 0.654 4.975 4.320 0.002 0.000 0.246 198 K C -0.312 176.195 176.600 -0.154 0.000 0.955 198 K CA -1.069 55.149 56.287 -0.115 0.000 0.817 198 K CB 3.013 35.444 32.500 -0.116 0.000 1.208 198 K HN 0.065 nan 8.250 nan 0.000 0.432 199 V N -2.171 117.601 119.914 -0.238 0.000 3.040 199 V HA 0.636 4.757 4.120 0.002 0.000 0.312 199 V C -0.487 175.353 176.094 -0.423 0.000 1.115 199 V CA -0.676 61.408 62.300 -0.359 0.000 0.998 199 V CB 1.980 33.476 31.823 -0.545 0.000 1.042 199 V HN 0.671 nan 8.190 nan 0.000 0.433 200 T N 4.388 118.679 114.554 -0.438 0.000 2.771 200 T HA 0.662 5.013 4.350 0.002 0.000 0.281 200 T C -0.376 174.038 174.700 -0.476 0.000 0.982 200 T CA -0.226 61.642 62.100 -0.387 0.000 0.978 200 T CB 0.813 69.544 68.868 -0.227 0.000 0.930 200 T HN 0.633 nan 8.240 nan 0.000 0.447 201 L N 3.722 124.635 121.223 -0.517 0.000 2.296 201 L HA 0.609 4.950 4.340 0.002 0.000 0.286 201 L C 0.296 177.046 176.870 -0.200 0.000 1.023 201 L CA -0.813 53.770 54.840 -0.429 0.000 0.812 201 L CB 1.482 43.152 42.059 -0.649 0.000 1.223 201 L HN 0.422 nan 8.230 nan 0.000 0.421 202 R N 2.786 123.329 120.500 0.071 0.000 2.409 202 R HA 0.406 4.747 4.340 0.002 0.000 0.313 202 R C -1.213 175.262 176.300 0.292 0.000 0.953 202 R CA -0.410 55.750 56.100 0.101 0.000 0.849 202 R CB 1.598 31.786 30.300 -0.187 0.000 1.171 202 R HN 0.718 nan 8.270 nan 0.000 0.458 203 c N 6.697 125.530 118.600 0.389 0.000 2.265 203 c HA 0.529 5.101 4.570 0.002 0.000 0.332 203 c C -0.910 173.228 174.090 0.079 0.000 1.248 203 c CA -0.628 55.826 56.329 0.208 0.000 1.727 203 c CB -0.693 41.770 42.510 -0.077 0.000 2.348 203 c HN 0.889 nan 8.230 nan 0.000 0.519 204 W N 4.548 125.821 121.300 -0.046 0.000 2.433 204 W HA 0.600 5.261 4.660 0.002 0.000 0.315 204 W C 0.043 176.596 176.519 0.057 0.000 1.087 204 W CA -0.379 56.969 57.345 0.004 0.000 1.205 204 W CB 1.393 30.681 29.460 -0.286 0.000 1.288 204 W HN 0.917 nan 8.180 nan 0.000 0.504 205 A N 4.931 127.995 122.820 0.406 0.000 2.304 205 A HA 0.878 5.199 4.320 0.002 0.000 0.314 205 A C -1.258 176.704 177.584 0.631 0.000 1.187 205 A CA -0.560 51.693 52.037 0.359 0.000 0.810 205 A CB 0.484 19.523 19.000 0.065 0.000 1.183 205 A HN 0.697 nan 8.150 nan 0.000 0.487 206 L N 1.301 122.843 121.223 0.533 0.000 2.333 206 L HA 0.747 5.088 4.340 0.002 0.000 0.263 206 L C 1.165 178.240 176.870 0.342 0.000 1.014 206 L CA -0.292 54.808 54.840 0.432 0.000 0.820 206 L CB 2.076 44.330 42.059 0.325 0.000 1.352 206 L HN 1.197 nan 8.230 nan 0.000 0.421 207 G N 1.308 110.201 108.800 0.155 0.000 2.160 207 G HA2 -0.293 3.668 3.960 0.002 0.000 0.251 207 G HA3 -0.293 3.668 3.960 0.002 0.000 0.251 207 G C -0.240 174.751 174.900 0.152 0.000 1.008 207 G CA 0.586 45.745 45.100 0.098 0.000 0.724 207 G HN 0.556 nan 8.290 nan 0.000 0.514 208 F N -1.537 118.501 119.950 0.146 0.000 2.408 208 F HA 0.878 5.407 4.527 0.002 0.000 0.325 208 F C -0.179 175.848 175.800 0.379 0.000 1.082 208 F CA -2.384 55.683 58.000 0.111 0.000 1.032 208 F CB 1.194 40.083 39.000 -0.184 0.000 1.259 208 F HN 0.217 nan 8.300 nan 0.000 0.503 209 Y N 1.365 121.933 120.300 0.446 0.000 2.409 209 Y HA 0.420 4.971 4.550 0.002 0.000 0.321 209 Y C -3.057 173.124 175.900 0.468 0.000 1.209 209 Y CA -2.325 56.041 58.100 0.444 0.000 1.086 209 Y CB 1.874 40.519 38.460 0.308 0.000 1.320 209 Y HN 0.429 nan 8.280 nan 0.000 0.440 210 P HA 0.223 nan 4.420 nan 0.000 0.274 210 P C -0.116 177.166 177.300 -0.030 0.000 1.264 210 P CA 0.836 63.573 63.100 -0.604 0.000 0.795 210 P CB 0.739 32.142 31.700 -0.495 0.000 1.064 211 A N -0.636 121.945 122.820 -0.398 0.000 2.066 211 A HA -0.054 4.267 4.320 0.002 0.000 0.218 211 A C 0.160 177.757 177.584 0.022 0.000 1.157 211 A CA 0.965 52.722 52.037 -0.467 0.000 0.670 211 A CB -1.434 16.782 19.000 -1.306 0.000 0.804 211 A HN 0.547 nan 8.150 nan 0.000 0.453 212 D N -0.407 119.955 120.400 -0.062 0.000 2.472 212 D HA 0.432 5.073 4.640 0.002 0.000 0.248 212 D C -0.410 175.904 176.300 0.024 0.000 1.174 212 D CA 0.903 54.869 54.000 -0.057 0.000 0.883 212 D CB 0.698 41.416 40.800 -0.136 0.000 1.149 212 D HN 0.375 nan 8.370 nan 0.000 0.488 213 I N 0.942 121.517 120.570 0.008 0.000 2.908 213 I HA 0.289 4.460 4.170 0.002 0.000 0.300 213 I C -1.320 174.784 176.117 -0.022 0.000 1.385 213 I CA -0.346 60.943 61.300 -0.019 0.000 1.004 213 I CB 2.138 39.958 38.000 -0.300 0.000 1.309 213 I HN 0.204 nan 8.210 nan 0.000 0.449 214 T N 6.603 121.174 114.554 0.027 0.000 2.848 214 T HA 0.635 4.986 4.350 0.002 0.000 0.285 214 T C -0.958 173.820 174.700 0.129 0.000 0.995 214 T CA -0.472 61.662 62.100 0.058 0.000 0.970 214 T CB 1.408 70.282 68.868 0.011 0.000 0.976 214 T HN 0.296 nan 8.240 nan 0.000 0.441 215 L N 3.288 124.556 121.223 0.075 0.000 2.362 215 L HA 0.787 5.128 4.340 0.002 0.000 0.275 215 L C 0.270 177.191 176.870 0.085 0.000 0.998 215 L CA -0.945 53.928 54.840 0.053 0.000 0.820 215 L CB 2.053 44.109 42.059 -0.006 0.000 1.270 215 L HN 0.763 nan 8.230 nan 0.000 0.415 216 T N -2.397 112.209 114.554 0.087 0.000 2.906 216 T HA 0.595 4.946 4.350 0.002 0.000 0.295 216 T C -1.400 173.340 174.700 0.066 0.000 1.061 216 T CA -0.677 61.506 62.100 0.138 0.000 1.000 216 T CB 1.571 70.562 68.868 0.205 0.000 1.103 216 T HN 0.434 nan 8.240 nan 0.000 0.486 217 W N 1.023 122.437 121.300 0.191 0.000 2.573 217 W HA 0.576 5.237 4.660 0.003 0.000 0.326 217 W C -0.034 176.621 176.519 0.226 0.000 1.049 217 W CA -0.603 56.877 57.345 0.225 0.000 1.220 217 W CB 2.039 31.608 29.460 0.181 0.000 1.373 217 W HN 0.639 nan 8.180 nan 0.000 0.507 218 Q N 2.968 123.098 119.800 0.551 0.000 2.353 218 Q HA 0.500 4.841 4.340 0.002 0.000 0.268 218 Q C -1.410 174.790 176.000 0.335 0.000 1.045 218 Q CA -1.376 54.641 55.803 0.356 0.000 0.811 218 Q CB 2.816 31.697 28.738 0.239 0.000 1.305 218 Q HN 0.320 nan 8.270 nan 0.000 0.447 219 L N 3.866 125.195 121.223 0.176 0.000 2.276 219 L HA 0.370 4.712 4.340 0.002 0.000 0.286 219 L C -0.826 176.042 176.870 -0.004 0.000 1.024 219 L CA -0.040 54.772 54.840 -0.047 0.000 0.826 219 L CB 0.638 42.628 42.059 -0.114 0.000 1.211 219 L HN 0.576 nan 8.230 nan 0.000 0.422 220 N N 4.641 123.336 118.700 -0.009 0.000 2.686 220 N HA -0.226 4.515 4.740 0.002 0.000 0.261 220 N C 1.012 176.538 175.510 0.027 0.000 1.001 220 N CA 1.234 54.291 53.050 0.012 0.000 0.764 220 N CB -1.249 37.242 38.487 0.008 0.000 0.898 220 N HN 1.206 nan 8.380 nan 0.000 0.544 221 G N -1.316 107.509 108.800 0.043 0.000 2.284 221 G HA2 -0.359 3.603 3.960 0.002 0.000 0.247 221 G HA3 -0.359 3.603 3.960 0.002 0.000 0.247 221 G C -0.098 174.816 174.900 0.023 0.000 1.012 221 G CA 0.593 45.710 45.100 0.028 0.000 0.618 221 G HN 0.643 nan 8.290 nan 0.000 0.521 222 E N 1.579 121.803 120.200 0.040 0.000 2.174 222 E HA 0.543 4.895 4.350 0.002 0.000 0.282 222 E C 0.145 176.791 176.600 0.076 0.000 0.992 222 E CA -0.475 55.952 56.400 0.045 0.000 0.803 222 E CB 0.428 30.154 29.700 0.045 0.000 1.090 222 E HN 0.409 nan 8.360 nan 0.000 0.396 223 E N 3.858 124.094 120.200 0.061 0.000 2.324 223 E HA 0.069 4.421 4.350 0.002 0.000 0.271 223 E C -0.256 176.412 176.600 0.112 0.000 1.028 223 E CA -0.066 56.389 56.400 0.091 0.000 0.890 223 E CB 0.686 30.415 29.700 0.049 0.000 1.004 223 E HN 0.519 nan 8.360 nan 0.000 0.431 224 L N 5.630 126.956 121.223 0.172 0.000 2.480 224 L HA 0.170 4.511 4.340 0.002 0.000 0.243 224 L C 0.729 177.674 176.870 0.126 0.000 1.315 224 L CA -0.122 54.813 54.840 0.158 0.000 1.231 224 L CB -0.773 41.412 42.059 0.211 0.000 1.444 224 L HN 0.509 nan 8.230 nan 0.000 0.409 225 I N -1.963 118.659 120.570 0.087 0.000 2.967 225 I HA 0.120 4.291 4.170 0.002 0.000 0.284 225 I C 0.861 177.006 176.117 0.046 0.000 1.145 225 I CA 0.449 61.786 61.300 0.063 0.000 1.704 225 I CB -0.177 37.846 38.000 0.038 0.000 1.385 225 I HN 0.623 nan 8.210 nan 0.000 0.673 226 Q N 0.416 120.246 119.800 0.050 0.000 2.399 226 Q HA 0.061 4.403 4.340 0.002 0.000 0.205 226 Q C 0.491 176.508 176.000 0.028 0.000 0.733 226 Q CA -0.008 55.815 55.803 0.033 0.000 0.916 226 Q CB 0.892 29.648 28.738 0.030 0.000 1.299 226 Q HN 0.587 nan 8.270 nan 0.000 0.455 227 D N 0.479 120.899 120.400 0.033 0.000 2.479 227 D HA 0.158 4.799 4.640 0.002 0.000 0.218 227 D C -0.193 176.112 176.300 0.009 0.000 1.177 227 D CA -0.036 53.971 54.000 0.011 0.000 0.830 227 D CB 0.783 41.580 40.800 -0.005 0.000 1.014 227 D HN 0.250 nan 8.370 nan 0.000 0.503 228 M N 1.865 121.494 119.600 0.048 0.000 2.162 228 M HA 0.112 4.593 4.480 0.002 0.000 0.356 228 M C -0.046 176.303 176.300 0.081 0.000 1.303 228 M CA -0.058 55.292 55.300 0.083 0.000 1.116 228 M CB 1.369 34.072 32.600 0.173 0.000 1.632 228 M HN -0.219 nan 8.290 nan 0.000 0.469 229 E N 5.887 126.150 120.200 0.106 0.000 2.266 229 E HA 0.578 4.930 4.350 0.002 0.000 0.277 229 E C -1.639 175.044 176.600 0.139 0.000 1.018 229 E CA -0.647 55.829 56.400 0.128 0.000 0.840 229 E CB 0.948 30.767 29.700 0.198 0.000 1.082 229 E HN 0.731 nan 8.360 nan 0.000 0.395 230 L N 1.574 122.759 121.223 -0.063 0.000 2.466 230 L HA 0.668 5.009 4.340 0.002 0.000 0.258 230 L C -0.708 175.852 176.870 -0.517 0.000 0.973 230 L CA -1.254 53.423 54.840 -0.270 0.000 0.826 230 L CB 1.387 43.381 42.059 -0.109 0.000 1.372 230 L HN 0.299 nan 8.230 nan 0.000 0.409 231 V N -1.726 117.670 119.914 -0.864 0.000 2.716 231 V HA 0.551 4.672 4.120 0.002 0.000 0.304 231 V C 0.218 176.094 176.094 -0.364 0.000 1.053 231 V CA -0.639 61.245 62.300 -0.694 0.000 0.984 231 V CB 1.390 32.623 31.823 -0.983 0.000 1.021 231 V HN 0.815 nan 8.190 nan 0.000 0.467 232 E N 1.621 121.687 120.200 -0.222 0.000 2.413 232 E HA 0.146 4.497 4.350 0.002 0.000 0.263 232 E C 0.308 176.868 176.600 -0.068 0.000 1.015 232 E CA 0.208 56.541 56.400 -0.111 0.000 0.916 232 E CB 0.709 30.370 29.700 -0.064 0.000 0.947 232 E HN 0.864 nan 8.360 nan 0.000 0.440 233 T N 4.252 118.806 114.554 0.000 0.000 2.934 233 T HA 0.106 4.457 4.350 0.002 0.000 0.306 233 T C 0.627 175.413 174.700 0.143 0.000 1.042 233 T CA 0.278 62.440 62.100 0.102 0.000 1.145 233 T CB 0.179 69.120 68.868 0.122 0.000 0.982 233 T HN 0.358 nan 8.240 nan 0.000 0.544 234 R N 2.882 123.512 120.500 0.216 0.000 2.673 234 R HA 0.520 4.862 4.340 0.002 0.000 0.281 234 R C -3.364 173.069 176.300 0.221 0.000 0.991 234 R CA -2.457 53.766 56.100 0.205 0.000 0.896 234 R CB 1.521 31.885 30.300 0.107 0.000 1.201 234 R HN 0.276 nan 8.270 nan 0.000 0.457 235 P HA 0.074 nan 4.420 nan 0.000 0.276 235 P C 0.147 177.342 177.300 -0.177 0.000 1.230 235 P CA -0.083 62.852 63.100 -0.275 0.000 0.776 235 P CB 1.544 33.096 31.700 -0.246 0.000 0.888 236 A N 3.273 125.946 122.820 -0.245 0.000 2.119 236 A HA 0.230 4.551 4.320 0.002 0.000 0.217 236 A C 1.691 179.206 177.584 -0.116 0.000 1.153 236 A CA 1.384 53.347 52.037 -0.123 0.000 0.692 236 A CB -1.272 17.659 19.000 -0.114 0.000 0.799 236 A HN 0.710 nan 8.150 nan 0.000 0.458 237 G N -0.231 108.466 108.800 -0.172 0.000 2.176 237 G HA2 -0.244 3.718 3.960 0.002 0.000 0.232 237 G HA3 -0.244 3.718 3.960 0.002 0.000 0.232 237 G C 0.216 175.038 174.900 -0.129 0.000 0.986 237 G CA 0.779 45.803 45.100 -0.128 0.000 0.643 237 G HN 0.881 nan 8.290 nan 0.000 0.522 238 D N -0.690 119.616 120.400 -0.157 0.000 2.501 238 D HA 0.454 5.095 4.640 0.002 0.000 0.224 238 D C 1.616 177.817 176.300 -0.165 0.000 1.202 238 D CA 0.503 54.425 54.000 -0.131 0.000 0.829 238 D CB -0.244 40.497 40.800 -0.097 0.000 1.023 238 D HN 1.513 nan 8.370 nan 0.000 0.499 239 G N 0.151 108.811 108.800 -0.233 0.000 2.217 239 G HA2 -0.261 3.701 3.960 0.002 0.000 0.246 239 G HA3 -0.261 3.701 3.960 0.002 0.000 0.246 239 G C 0.520 175.232 174.900 -0.314 0.000 0.990 239 G CA 0.458 45.397 45.100 -0.268 0.000 0.627 239 G HN 0.849 nan 8.290 nan 0.000 0.522 240 T N -1.494 112.872 114.554 -0.314 0.000 2.937 240 T HA 0.812 5.163 4.350 0.002 0.000 0.283 240 T C -0.205 174.160 174.700 -0.559 0.000 1.012 240 T CA -0.792 61.164 62.100 -0.241 0.000 0.997 240 T CB 2.280 71.086 68.868 -0.103 0.000 1.136 240 T HN 0.384 nan 8.240 nan 0.000 0.551 241 F N -0.263 119.424 119.950 -0.439 0.000 2.618 241 F HA 0.619 5.147 4.527 0.002 0.000 0.332 241 F C 0.373 175.675 175.800 -0.831 0.000 1.061 241 F CA -0.972 56.654 58.000 -0.623 0.000 0.974 241 F CB 2.351 40.937 39.000 -0.690 0.000 1.310 241 F HN 0.558 nan 8.300 nan 0.000 0.491 242 Q N 1.111 120.840 119.800 -0.117 0.000 2.397 242 Q HA 0.604 4.945 4.340 0.002 0.000 0.275 242 Q C -1.435 174.808 176.000 0.406 0.000 1.090 242 Q CA -1.249 54.693 55.803 0.232 0.000 0.809 242 Q CB 3.718 32.629 28.738 0.290 0.000 1.362 242 Q HN 0.504 nan 8.270 nan 0.000 0.431 243 K N 1.645 122.345 120.400 0.501 0.000 2.551 243 K HA 0.525 4.847 4.320 0.002 0.000 0.269 243 K C -1.922 174.763 176.600 0.140 0.000 0.949 243 K CA -0.627 55.792 56.287 0.219 0.000 0.849 243 K CB 2.011 34.650 32.500 0.233 0.000 1.411 243 K HN 0.741 nan 8.250 nan 0.000 0.432 244 W N 0.894 122.104 121.300 -0.150 0.000 3.031 244 W HA 0.829 5.490 4.660 0.002 0.000 0.337 244 W C -1.912 174.506 176.519 -0.167 0.000 1.187 244 W CA -1.116 56.033 57.345 -0.326 0.000 1.166 244 W CB 1.376 30.263 29.460 -0.956 0.000 1.437 244 W HN 0.677 nan 8.180 nan 0.000 0.551 245 A N 2.139 125.207 122.820 0.414 0.000 2.398 245 A HA 0.704 5.025 4.320 0.002 0.000 0.301 245 A C -0.814 177.159 177.584 0.648 0.000 1.041 245 A CA -0.440 51.873 52.037 0.459 0.000 0.711 245 A CB 1.606 20.791 19.000 0.309 0.000 1.240 245 A HN 0.907 nan 8.150 nan 0.000 0.420 246 S N 0.551 116.543 115.700 0.487 0.000 2.599 246 S HA 0.861 5.332 4.470 0.002 0.000 0.294 246 S C -1.010 173.498 174.600 -0.153 0.000 1.094 246 S CA -0.662 57.617 58.200 0.132 0.000 0.931 246 S CB 1.645 64.819 63.200 -0.045 0.000 1.093 246 S HN 2.000 nan 8.310 nan 0.000 0.488 247 V N 1.470 121.066 119.914 -0.530 0.000 2.925 247 V HA 0.669 4.790 4.120 0.002 0.000 0.311 247 V C -1.321 174.458 176.094 -0.525 0.000 1.104 247 V CA -0.685 61.281 62.300 -0.556 0.000 0.954 247 V CB 2.159 33.475 31.823 -0.844 0.000 1.022 247 V HN 0.971 nan 8.190 nan 0.000 0.427 248 V N 6.716 126.404 119.914 -0.376 0.000 2.383 248 V HA 0.621 4.742 4.120 0.002 0.000 0.275 248 V C 0.055 175.915 176.094 -0.390 0.000 1.036 248 V CA 0.068 62.163 62.300 -0.342 0.000 0.889 248 V CB 1.292 32.987 31.823 -0.214 0.000 0.985 248 V HN 0.941 nan 8.190 nan 0.000 0.459 249 V N 3.685 123.332 119.914 -0.444 0.000 3.040 249 V HA 0.779 4.900 4.120 0.002 0.000 0.312 249 V C -2.919 173.029 176.094 -0.244 0.000 1.115 249 V CA -3.006 59.022 62.300 -0.454 0.000 0.998 249 V CB 2.261 33.549 31.823 -0.891 0.000 1.042 249 V HN 0.624 nan 8.190 nan 0.000 0.433 250 P HA 0.236 nan 4.420 nan 0.000 0.268 250 P C -0.448 176.811 177.300 -0.068 0.000 1.205 250 P CA -0.190 62.861 63.100 -0.082 0.000 0.771 250 P CB 0.363 32.030 31.700 -0.055 0.000 0.858 251 L N 3.260 124.451 121.223 -0.053 0.000 2.540 251 L HA 0.259 4.601 4.340 0.002 0.000 0.276 251 L C 1.411 178.294 176.870 0.022 0.000 1.212 251 L CA 1.943 56.776 54.840 -0.011 0.000 0.893 251 L CB -1.121 40.936 42.059 -0.004 0.000 1.138 251 L HN 0.793 nan 8.230 nan 0.000 0.491 252 G N 3.291 112.137 108.800 0.076 0.000 2.217 252 G HA2 -0.253 3.709 3.960 0.002 0.000 0.246 252 G HA3 -0.253 3.709 3.960 0.002 0.000 0.246 252 G C 0.851 175.829 174.900 0.131 0.000 0.990 252 G CA 0.331 45.492 45.100 0.102 0.000 0.627 252 G HN 0.569 nan 8.290 nan 0.000 0.522 253 K N 0.409 120.868 120.400 0.098 0.000 2.440 253 K HA 0.304 4.625 4.320 0.002 0.000 0.206 253 K C 1.538 178.386 176.600 0.413 0.000 1.025 253 K CA 0.359 56.712 56.287 0.109 0.000 1.135 253 K CB 0.579 32.998 32.500 -0.134 0.000 0.856 253 K HN 0.439 nan 8.250 nan 0.000 0.502 254 E N 1.016 121.427 120.200 0.352 0.000 2.171 254 E HA -0.174 4.178 4.350 0.002 0.000 0.197 254 E C 1.361 178.280 176.600 0.532 0.000 0.997 254 E CA 1.179 57.816 56.400 0.396 0.000 0.810 254 E CB 0.097 30.057 29.700 0.432 0.000 0.738 254 E HN 0.153 nan 8.360 nan 0.000 0.467 255 Q N -0.772 119.323 119.800 0.492 0.000 2.444 255 Q HA -0.026 4.316 4.340 0.002 0.000 0.206 255 Q C 0.686 176.840 176.000 0.256 0.000 0.948 255 Q CA 0.556 56.564 55.803 0.342 0.000 0.946 255 Q CB 0.149 29.006 28.738 0.198 0.000 1.027 255 Q HN 0.496 nan 8.270 nan 0.000 0.513 256 Y N -1.299 119.111 120.300 0.183 0.000 2.482 256 Y HA 0.061 4.612 4.550 0.002 0.000 0.270 256 Y C 0.017 175.793 175.900 -0.208 0.000 1.152 256 Y CA -0.145 57.925 58.100 -0.050 0.000 1.292 256 Y CB 0.402 38.752 38.460 -0.184 0.000 1.070 256 Y HN -0.014 nan 8.280 nan 0.000 0.528 257 Y N -0.394 120.106 120.300 0.334 0.000 2.429 257 Y HA 0.509 5.060 4.550 0.002 0.000 0.342 257 Y C 0.375 176.561 175.900 0.476 0.000 1.004 257 Y CA -1.557 56.778 58.100 0.391 0.000 1.075 257 Y CB 1.646 40.292 38.460 0.310 0.000 1.214 257 Y HN -0.202 nan 8.280 nan 0.000 0.455 258 T N -0.939 113.970 114.554 0.591 0.000 2.876 258 T HA 0.501 4.852 4.350 0.002 0.000 0.289 258 T C -0.950 173.754 174.700 0.006 0.000 1.014 258 T CA -0.807 61.455 62.100 0.271 0.000 0.986 258 T CB 1.162 70.094 68.868 0.107 0.000 1.021 258 T HN 0.817 nan 8.240 nan 0.000 0.458 259 c N 3.382 121.642 118.600 -0.567 0.000 2.365 259 c HA 0.786 5.357 4.570 0.002 0.000 0.351 259 c C -0.784 172.917 174.090 -0.649 0.000 1.240 259 c CA -0.162 55.620 56.329 -0.911 0.000 2.062 259 c CB -0.817 40.932 42.510 -1.269 0.000 2.387 259 c HN 1.057 nan 8.230 nan 0.000 0.537 260 H N 2.282 121.148 119.070 -0.341 0.000 2.600 260 H HA 0.619 5.177 4.556 0.002 0.000 0.357 260 H C -0.685 174.447 175.328 -0.328 0.000 1.106 260 H CA -0.430 55.431 56.048 -0.312 0.000 1.193 260 H CB 1.680 31.294 29.762 -0.247 0.000 1.594 260 H HN 0.477 nan 8.280 nan 0.000 0.526 261 V N 4.012 123.730 119.914 -0.327 0.000 2.409 261 V HA 0.276 4.398 4.120 0.002 0.000 0.291 261 V C -1.022 174.872 176.094 -0.334 0.000 1.020 261 V CA -0.807 61.351 62.300 -0.237 0.000 0.848 261 V CB 0.450 32.160 31.823 -0.187 0.000 0.990 261 V HN 0.687 nan 8.190 nan 0.000 0.430 262 Y N 3.807 124.086 120.300 -0.035 0.000 2.335 262 Y HA 0.744 5.296 4.550 0.002 0.000 0.338 262 Y C 0.052 175.959 175.900 0.012 0.000 0.977 262 Y CA -0.401 57.693 58.100 -0.011 0.000 1.114 262 Y CB 1.633 40.080 38.460 -0.023 0.000 1.182 262 Y HN 0.777 nan 8.280 nan 0.000 0.463 263 H N 0.883 119.970 119.070 0.028 0.000 3.008 263 H HA 0.180 4.737 4.556 0.002 0.000 0.354 263 H C 0.335 175.667 175.328 0.006 0.000 1.252 263 H CA -0.823 55.209 56.048 -0.027 0.000 1.117 263 H CB 1.768 31.481 29.762 -0.082 0.000 1.857 263 H HN 0.675 nan 8.280 nan 0.000 0.547 264 Q N 1.082 120.614 119.800 -0.446 0.000 2.297 264 Q HA 0.039 4.381 4.340 0.002 0.000 0.204 264 Q C 1.035 177.004 176.000 -0.052 0.000 0.962 264 Q CA 1.292 56.959 55.803 -0.226 0.000 0.879 264 Q CB 0.151 28.723 28.738 -0.278 0.000 0.947 264 Q HN 0.684 nan 8.270 nan 0.000 0.462 265 G N 1.208 110.080 108.800 0.120 0.000 2.920 265 G HA2 0.181 4.142 3.960 0.002 0.000 0.208 265 G HA3 0.181 4.142 3.960 0.002 0.000 0.208 265 G C 0.296 175.300 174.900 0.173 0.000 1.159 265 G CA -0.303 44.940 45.100 0.239 0.000 0.784 265 G HN 0.158 nan 8.290 nan 0.000 0.535 266 L N 1.623 122.935 121.223 0.148 0.000 2.265 266 L HA 0.281 4.622 4.340 0.002 0.000 0.289 266 L C -0.979 175.921 176.870 0.050 0.000 1.033 266 L CA -1.877 53.012 54.840 0.081 0.000 0.814 266 L CB 2.049 44.142 42.059 0.056 0.000 1.203 266 L HN -0.062 nan 8.230 nan 0.000 0.423 267 P HA -0.124 nan 4.420 nan 0.000 0.215 267 P C -0.092 177.221 177.300 0.022 0.000 1.157 267 P CA 1.284 64.401 63.100 0.028 0.000 0.868 267 P CB 0.386 32.100 31.700 0.023 0.000 0.788 268 E N -0.391 119.815 120.200 0.010 0.000 2.210 268 E HA 0.408 4.760 4.350 0.002 0.000 0.266 268 E C -2.577 173.999 176.600 -0.040 0.000 0.883 268 E CA -2.527 53.871 56.400 -0.003 0.000 0.761 268 E CB 0.711 30.408 29.700 -0.005 0.000 1.156 268 E HN 0.045 nan 8.360 nan 0.000 0.412 269 P HA -0.015 nan 4.420 nan 0.000 0.267 269 P C -0.592 176.587 177.300 -0.202 0.000 1.200 269 P CA 0.058 63.012 63.100 -0.243 0.000 0.772 269 P CB 0.472 31.855 31.700 -0.529 0.000 0.855 270 L N 1.958 123.046 121.223 -0.226 0.000 2.397 270 L HA 0.303 4.644 4.340 0.002 0.000 0.271 270 L C 0.600 177.307 176.870 -0.272 0.000 1.148 270 L CA 0.277 55.004 54.840 -0.187 0.000 0.825 270 L CB 0.422 42.390 42.059 -0.152 0.000 1.117 270 L HN 0.334 nan 8.230 nan 0.000 0.456 271 T N 4.428 118.828 114.554 -0.257 0.000 2.848 271 T HA 0.721 5.072 4.350 0.002 0.000 0.285 271 T C -0.543 173.997 174.700 -0.266 0.000 0.995 271 T CA -0.528 61.324 62.100 -0.412 0.000 0.970 271 T CB 1.477 70.153 68.868 -0.319 0.000 0.976 271 T HN 0.473 nan 8.240 nan 0.000 0.441 272 L N 0.370 121.419 121.223 -0.290 0.000 2.568 272 L HA 0.851 5.192 4.340 0.002 0.000 0.257 272 L C -1.151 175.687 176.870 -0.053 0.000 1.024 272 L CA -1.429 53.334 54.840 -0.129 0.000 0.854 272 L CB 2.256 44.270 42.059 -0.076 0.000 1.460 272 L HN 0.400 nan 8.230 nan 0.000 0.409 273 R N 0.255 120.799 120.500 0.072 0.000 2.836 273 R HA 0.326 4.668 4.340 0.002 0.000 0.269 273 R C -1.521 174.962 176.300 0.304 0.000 1.010 273 R CA -0.693 55.545 56.100 0.229 0.000 0.930 273 R CB 2.356 32.772 30.300 0.193 0.000 1.218 273 R HN 0.855 nan 8.270 nan 0.000 0.473 274 W N 3.350 124.796 121.300 0.242 0.000 2.385 274 W HA -0.028 4.633 4.660 0.002 0.000 0.336 274 W C -1.118 175.482 176.519 0.134 0.000 1.351 274 W CA 0.689 58.157 57.345 0.205 0.000 1.295 274 W CB 0.545 30.148 29.460 0.239 0.000 1.239 274 W HN 0.520 nan 8.180 nan 0.000 0.565 275 E N 8.236 128.053 120.200 -0.639 0.000 2.185 275 E HA 0.237 4.588 4.350 0.002 0.000 0.261 275 E C -2.041 173.674 176.600 -1.475 0.000 0.879 275 E CA -2.009 53.895 56.400 -0.827 0.000 0.756 275 E CB 1.599 31.077 29.700 -0.370 0.000 1.152 275 E HN 0.216 nan 8.360 nan 0.000 0.416 276 P HA 0.067 nan 4.420 nan 0.000 0.267 276 P C -2.380 174.647 177.300 -0.455 0.000 1.200 276 P CA -1.058 61.504 63.100 -0.897 0.000 0.772 276 P CB -0.446 31.044 31.700 -0.350 0.000 0.855 277 P HA 0.037 nan 4.420 nan 0.000 0.266 277 P C -2.049 175.182 177.300 -0.115 0.000 1.180 277 P CA -0.157 62.869 63.100 -0.124 0.000 0.765 277 P CB -1.356 30.322 31.700 -0.037 0.000 0.806 278 P HA 0.256 nan 4.420 nan 0.000 0.263 278 P C -0.989 176.276 177.300 -0.059 0.000 1.175 278 P CA 1.205 64.260 63.100 -0.075 0.000 0.761 278 P CB 0.183 31.848 31.700 -0.059 0.000 0.794 279 S N 0.000 115.667 115.700 -0.055 0.000 2.498 279 S HA 0.000 4.471 4.470 0.002 0.000 0.327 279 S CA 0.000 nan 58.200 nan 0.000 1.107 279 S CB 0.000 nan 63.200 nan 0.000 0.593 279 S HN 0.000 nan 8.310 nan 0.000 0.517