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 3cch_1_G DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGXXXXL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 0.000 174.745 174.900 -0.258 0.000 0.946 1 G CA 0.000 45.022 45.100 -0.130 0.000 0.502 2 P HA 0.565 nan 4.420 nan 0.000 0.279 2 P C -1.021 176.009 177.300 -0.450 0.000 1.282 2 P CA -0.006 62.958 63.100 -0.226 0.000 0.788 2 P CB 1.028 32.676 31.700 -0.088 0.000 1.139 3 H N -2.275 116.760 119.070 -0.058 0.000 2.990 3 H HA 0.637 5.192 4.556 -0.001 0.000 0.343 3 H C -0.629 174.659 175.328 -0.067 0.000 1.270 3 H CA -0.475 55.515 56.048 -0.098 0.000 1.118 3 H CB 1.904 31.533 29.762 -0.221 0.000 1.861 3 H HN 0.498 nan 8.280 nan 0.000 0.544 4 S N 0.798 116.554 115.700 0.093 0.000 2.565 4 S HA 0.590 5.059 4.470 -0.001 0.000 0.269 4 S C -1.218 173.422 174.600 0.066 0.000 1.153 4 S CA -1.011 57.229 58.200 0.067 0.000 0.835 4 S CB 2.018 65.249 63.200 0.053 0.000 1.122 4 S HN 0.666 nan 8.310 nan 0.000 0.462 5 M N 1.655 121.319 119.600 0.106 0.000 2.386 5 M HA 0.696 5.176 4.480 -0.001 0.000 0.293 5 M C -1.873 174.559 176.300 0.220 0.000 1.120 5 M CA -0.298 55.095 55.300 0.155 0.000 0.909 5 M CB 1.748 34.472 32.600 0.207 0.000 1.661 5 M HN 0.790 nan 8.290 nan 0.000 0.452 6 R N 3.107 123.742 120.500 0.224 0.000 2.725 6 R HA 0.480 4.820 4.340 -0.001 0.000 0.277 6 R C -2.160 174.304 176.300 0.274 0.000 0.987 6 R CA -0.602 55.672 56.100 0.291 0.000 0.901 6 R CB 2.097 32.490 30.300 0.155 0.000 1.207 6 R HN 0.806 nan 8.270 nan 0.000 0.463 7 Y N 1.165 121.698 120.300 0.388 0.000 2.350 7 Y HA 0.454 5.003 4.550 -0.001 0.000 0.338 7 Y C -0.275 175.960 175.900 0.559 0.000 0.961 7 Y CA -0.431 57.882 58.100 0.354 0.000 1.100 7 Y CB 1.900 40.512 38.460 0.252 0.000 1.179 7 Y HN 0.395 nan 8.280 nan 0.000 0.454 8 F N 3.095 123.216 119.950 0.285 0.000 2.402 8 F HA 0.410 4.937 4.527 -0.001 0.000 0.355 8 F C -0.043 175.819 175.800 0.103 0.000 1.123 8 F CA -0.789 57.331 58.000 0.199 0.000 1.021 8 F CB 1.244 40.388 39.000 0.240 0.000 1.160 8 F HN 0.426 nan 8.300 nan 0.000 0.451 9 E N 1.792 122.112 120.200 0.201 0.000 2.227 9 E HA 0.546 4.895 4.350 -0.001 0.000 0.268 9 E C -1.069 175.482 176.600 -0.082 0.000 0.907 9 E CA -0.775 55.593 56.400 -0.054 0.000 0.786 9 E CB 2.627 32.303 29.700 -0.041 0.000 1.191 9 E HN 0.388 nan 8.360 nan 0.000 0.411 10 T N 0.863 115.235 114.554 -0.303 0.000 2.933 10 T HA 0.669 5.018 4.350 -0.001 0.000 0.305 10 T C -1.347 173.275 174.700 -0.130 0.000 1.092 10 T CA -0.769 61.279 62.100 -0.087 0.000 1.008 10 T CB 1.595 70.448 68.868 -0.026 0.000 1.102 10 T HN 0.475 nan 8.240 nan 0.000 0.469 11 A N 2.230 125.147 122.820 0.163 0.000 2.359 11 A HA 0.805 5.124 4.320 -0.001 0.000 0.303 11 A C -0.969 176.756 177.584 0.235 0.000 1.066 11 A CA -0.637 51.554 52.037 0.256 0.000 0.730 11 A CB 1.159 20.496 19.000 0.561 0.000 1.211 11 A HN 0.668 nan 8.150 nan 0.000 0.439 12 V N 2.551 122.561 119.914 0.160 0.000 2.487 12 V HA 0.621 4.741 4.120 -0.001 0.000 0.298 12 V C 0.304 176.466 176.094 0.113 0.000 1.028 12 V CA -0.314 62.057 62.300 0.118 0.000 0.860 12 V CB 1.839 33.700 31.823 0.063 0.000 0.991 12 V HN 1.075 nan 8.190 nan 0.000 0.427 13 S N 6.027 121.797 115.700 0.116 0.000 2.451 13 S HA 0.828 5.297 4.470 -0.001 0.000 0.301 13 S C -0.559 174.062 174.600 0.035 0.000 1.116 13 S CA -0.835 57.427 58.200 0.102 0.000 1.093 13 S CB 1.423 64.720 63.200 0.162 0.000 1.017 13 S HN 0.701 nan 8.310 nan 0.000 0.482 14 R N 1.677 122.190 120.500 0.022 0.000 2.795 14 R HA 0.606 4.946 4.340 -0.001 0.000 0.275 14 R C -2.954 173.344 176.300 -0.003 0.000 0.981 14 R CA -2.107 53.984 56.100 -0.014 0.000 0.917 14 R CB 1.393 31.684 30.300 -0.015 0.000 1.202 14 R HN 0.463 nan 8.270 nan 0.000 0.469 15 P HA 0.306 nan 4.420 nan 0.000 0.268 15 P C -0.384 176.916 177.300 0.001 0.000 1.204 15 P CA -0.024 63.072 63.100 -0.006 0.000 0.768 15 P CB 1.020 32.709 31.700 -0.017 0.000 0.842 16 G N 0.940 109.745 108.800 0.008 0.000 2.356 16 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.288 16 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.288 16 G C -0.720 174.187 174.900 0.011 0.000 1.302 16 G CA -0.858 44.247 45.100 0.008 0.000 0.887 16 G HN 0.504 nan 8.290 nan 0.000 0.521 17 L N 0.615 121.843 121.223 0.009 0.000 2.660 17 L HA 0.215 4.555 4.340 -0.001 0.000 0.238 17 L C 0.754 177.632 176.870 0.014 0.000 1.161 17 L CA 0.129 54.975 54.840 0.010 0.000 0.937 17 L CB -0.363 41.700 42.059 0.007 0.000 1.122 17 L HN 0.430 nan 8.230 nan 0.000 0.435 18 E N 0.833 121.043 120.200 0.017 0.000 2.392 18 E HA 0.075 4.424 4.350 -0.001 0.000 0.259 18 E C -0.149 176.470 176.600 0.032 0.000 1.108 18 E CA 0.108 56.520 56.400 0.022 0.000 0.916 18 E CB 0.816 30.528 29.700 0.020 0.000 0.989 18 E HN 0.088 nan 8.360 nan 0.000 0.432 19 E N 1.581 121.804 120.200 0.037 0.000 2.204 19 E HA 0.365 4.714 4.350 -0.001 0.000 0.276 19 E C -2.147 174.495 176.600 0.070 0.000 0.974 19 E CA -2.083 54.349 56.400 0.053 0.000 0.815 19 E CB 0.853 30.584 29.700 0.051 0.000 1.119 19 E HN 0.173 nan 8.360 nan 0.000 0.393 20 P HA 0.149 nan 4.420 nan 0.000 0.271 20 P C -0.280 177.100 177.300 0.132 0.000 1.216 20 P CA -0.190 62.982 63.100 0.120 0.000 0.776 20 P CB 0.576 32.374 31.700 0.164 0.000 0.881 21 R N 2.604 123.173 120.500 0.114 0.000 2.347 21 R HA 0.217 4.556 4.340 -0.001 0.000 0.304 21 R C -1.131 175.264 176.300 0.158 0.000 1.072 21 R CA -0.331 55.835 56.100 0.111 0.000 0.980 21 R CB -0.033 30.301 30.300 0.055 0.000 0.986 21 R HN 0.488 nan 8.270 nan 0.000 0.448 22 Y N 5.833 126.168 120.300 0.058 0.000 2.335 22 Y HA 0.477 5.026 4.550 -0.001 0.000 0.338 22 Y C -1.073 174.874 175.900 0.079 0.000 0.977 22 Y CA -0.786 57.330 58.100 0.026 0.000 1.114 22 Y CB 0.913 39.388 38.460 0.025 0.000 1.182 22 Y HN 0.483 nan 8.280 nan 0.000 0.463 23 I N 5.134 125.367 120.570 -0.562 0.000 2.498 23 I HA 0.390 4.559 4.170 -0.001 0.000 0.290 23 I C -0.828 174.934 176.117 -0.592 0.000 1.032 23 I CA -0.741 60.332 61.300 -0.379 0.000 1.073 23 I CB 2.129 40.020 38.000 -0.181 0.000 1.251 23 I HN 0.561 nan 8.210 nan 0.000 0.426 24 S N 5.435 120.925 115.700 -0.349 0.000 2.594 24 S HA 0.762 5.231 4.470 -0.001 0.000 0.296 24 S C -1.141 173.458 174.600 -0.003 0.000 1.124 24 S CA -0.454 57.632 58.200 -0.190 0.000 1.011 24 S CB 1.440 64.569 63.200 -0.117 0.000 1.016 24 S HN 0.308 nan 8.310 nan 0.000 0.485 25 V N 3.866 123.794 119.914 0.024 0.000 2.540 25 V HA 0.768 4.887 4.120 -0.001 0.000 0.302 25 V C 0.855 176.702 176.094 -0.411 0.000 1.035 25 V CA -0.553 61.630 62.300 -0.195 0.000 0.873 25 V CB 1.598 33.268 31.823 -0.254 0.000 0.992 25 V HN 0.976 nan 8.190 nan 0.000 0.428 26 G N 2.622 110.978 108.800 -0.741 0.000 2.410 26 G HA2 0.678 4.637 3.960 -0.001 0.000 0.330 26 G HA3 0.678 4.637 3.960 -0.001 0.000 0.330 26 G C -1.701 172.754 174.900 -0.742 0.000 1.142 26 G CA -0.352 44.087 45.100 -1.103 0.000 0.902 26 G HN 0.533 nan 8.290 nan 0.000 0.491 27 Y N -0.257 120.076 120.300 0.055 0.000 2.433 27 Y HA 0.457 5.007 4.550 -0.001 0.000 0.337 27 Y C -0.310 175.650 175.900 0.100 0.000 1.026 27 Y CA -0.827 57.367 58.100 0.156 0.000 1.037 27 Y CB 2.815 41.185 38.460 -0.149 0.000 1.245 27 Y HN 0.400 nan 8.280 nan 0.000 0.443 28 V N 2.811 122.824 119.914 0.166 0.000 2.540 28 V HA 0.263 4.382 4.120 -0.001 0.000 0.302 28 V C -0.704 175.456 176.094 0.109 0.000 1.035 28 V CA -1.157 61.131 62.300 -0.020 0.000 0.873 28 V CB 1.645 33.320 31.823 -0.247 0.000 0.992 28 V HN 0.882 nan 8.190 nan 0.000 0.428 29 D N 4.582 125.033 120.400 0.086 0.000 2.720 29 D HA -0.210 4.430 4.640 -0.001 0.000 0.229 29 D C 0.885 177.263 176.300 0.131 0.000 1.198 29 D CA 1.205 55.267 54.000 0.104 0.000 0.639 29 D CB -0.895 39.986 40.800 0.136 0.000 1.003 29 D HN 0.828 nan 8.370 nan 0.000 0.411 30 N N -2.470 116.283 118.700 0.089 0.000 2.778 30 N HA -0.272 4.467 4.740 -0.001 0.000 0.249 30 N C 0.198 175.837 175.510 0.214 0.000 1.069 30 N CA 1.477 54.550 53.050 0.038 0.000 0.831 30 N CB -0.698 37.776 38.487 -0.022 0.000 1.142 30 N HN 0.488 nan 8.380 nan 0.000 0.573 31 K N 2.094 122.695 120.400 0.335 0.000 2.265 31 K HA 0.263 4.582 4.320 -0.001 0.000 0.267 31 K C -0.217 176.627 176.600 0.408 0.000 0.994 31 K CA -0.523 55.985 56.287 0.368 0.000 0.860 31 K CB 1.035 33.725 32.500 0.317 0.000 1.099 31 K HN 0.152 nan 8.250 nan 0.000 0.448 32 E N 4.336 124.728 120.200 0.319 0.000 2.493 32 E HA -0.071 4.279 4.350 -0.001 0.000 0.255 32 E C -0.296 176.292 176.600 -0.020 0.000 0.999 32 E CA 0.200 56.549 56.400 -0.086 0.000 0.934 32 E CB 0.239 29.850 29.700 -0.149 0.000 0.940 32 E HN 0.668 nan 8.360 nan 0.000 0.473 33 F N 4.164 123.936 119.950 -0.296 0.000 2.778 33 F HA 0.245 4.772 4.527 -0.001 0.000 0.314 33 F C -0.456 175.171 175.800 -0.287 0.000 1.073 33 F CA -0.015 57.800 58.000 -0.308 0.000 1.218 33 F CB 0.271 39.082 39.000 -0.315 0.000 1.037 33 F HN 0.170 nan 8.300 nan 0.000 0.594 34 V N -0.333 118.956 119.914 -1.042 0.000 3.159 34 V HA 0.769 4.888 4.120 -0.001 0.000 0.308 34 V C -1.102 174.842 176.094 -0.249 0.000 1.190 34 V CA -1.138 60.848 62.300 -0.523 0.000 1.037 34 V CB 1.923 33.426 31.823 -0.534 0.000 1.060 34 V HN 0.526 nan 8.190 nan 0.000 0.437 35 R N 1.665 122.204 120.500 0.064 0.000 2.594 35 R HA 0.681 5.020 4.340 -0.001 0.000 0.265 35 R C -2.668 173.605 176.300 -0.046 0.000 1.070 35 R CA -0.511 55.590 56.100 0.000 0.000 0.909 35 R CB 2.247 32.476 30.300 -0.119 0.000 1.243 35 R HN 1.042 nan 8.270 nan 0.000 0.455 36 F N 3.605 123.300 119.950 -0.426 0.000 2.539 36 F HA 0.494 5.020 4.527 -0.001 0.000 0.318 36 F C -1.664 173.944 175.800 -0.320 0.000 1.135 36 F CA -0.776 56.903 58.000 -0.535 0.000 0.915 36 F CB 1.949 40.286 39.000 -1.105 0.000 1.176 36 F HN 0.528 nan 8.300 nan 0.000 0.440 37 D N 2.890 122.938 120.400 -0.587 0.000 2.629 37 D HA 0.197 4.836 4.640 -0.001 0.000 0.250 37 D C 0.276 176.270 176.300 -0.510 0.000 1.126 37 D CA -0.086 53.704 54.000 -0.350 0.000 0.852 37 D CB 2.341 43.002 40.800 -0.233 0.000 1.335 37 D HN 0.549 nan 8.370 nan 0.000 0.518 38 S N 2.229 117.825 115.700 -0.173 0.000 2.562 38 S HA -0.027 4.443 4.470 -0.001 0.000 0.221 38 S C 0.312 174.857 174.600 -0.091 0.000 0.975 38 S CA 0.246 58.393 58.200 -0.088 0.000 0.918 38 S CB 0.091 63.423 63.200 0.220 0.000 0.772 38 S HN 0.325 nan 8.310 nan 0.000 0.531 39 D N 2.122 122.461 120.400 -0.101 0.000 2.587 39 D HA 0.516 5.155 4.640 -0.001 0.000 0.233 39 D C 0.079 176.311 176.300 -0.114 0.000 1.213 39 D CA -0.024 53.928 54.000 -0.080 0.000 0.827 39 D CB 0.628 41.399 40.800 -0.048 0.000 1.006 39 D HN 0.522 nan 8.370 nan 0.000 0.490 40 A N 0.262 122.978 122.820 -0.174 0.000 2.310 40 A HA 0.557 4.876 4.320 -0.001 0.000 0.299 40 A C 1.613 179.115 177.584 -0.135 0.000 1.147 40 A CA 0.073 52.005 52.037 -0.175 0.000 0.818 40 A CB 0.485 19.331 19.000 -0.257 0.000 1.096 40 A HN 0.180 nan 8.150 nan 0.000 0.495 41 E N 1.927 122.062 120.200 -0.108 0.000 2.094 41 E HA -0.287 4.063 4.350 -0.001 0.000 0.232 41 E C 0.762 177.307 176.600 -0.092 0.000 1.055 41 E CA 2.391 58.740 56.400 -0.085 0.000 0.923 41 E CB -0.665 nan 29.700 nan 0.000 0.815 41 E HN 0.796 nan 8.360 nan 0.000 0.502 42 N N 1.092 119.728 118.700 -0.107 0.000 2.817 42 N HA 0.308 5.048 4.740 -0.001 0.000 0.234 42 N C -2.937 172.480 175.510 -0.154 0.000 1.066 42 N CA -2.213 50.776 53.050 -0.103 0.000 0.926 42 N CB 1.322 39.762 38.487 -0.079 0.000 1.176 42 N HN 0.050 nan 8.380 nan 0.000 0.506 43 P HA -0.024 nan 4.420 nan 0.000 0.250 43 P C -0.614 176.519 177.300 -0.278 0.000 1.161 43 P CA 0.561 63.442 63.100 -0.366 0.000 0.863 43 P CB -0.025 31.522 31.700 -0.256 0.000 0.827 44 R N 1.937 122.239 120.500 -0.329 0.000 2.734 44 R HA 0.378 4.718 4.340 -0.001 0.000 0.271 44 R C -1.347 174.974 176.300 0.036 0.000 1.021 44 R CA -0.976 55.122 56.100 -0.003 0.000 0.893 44 R CB 0.541 30.867 30.300 0.043 0.000 1.244 44 R HN -0.029 nan 8.270 nan 0.000 0.464 45 Y N 1.836 122.325 120.300 0.316 0.000 2.537 45 Y HA 0.127 4.676 4.550 -0.001 0.000 0.339 45 Y C 0.076 176.026 175.900 0.083 0.000 1.066 45 Y CA 0.585 58.870 58.100 0.309 0.000 1.357 45 Y CB 0.729 39.463 38.460 0.455 0.000 1.175 45 Y HN 0.339 nan 8.280 nan 0.000 0.525 46 E N 6.627 126.871 120.200 0.073 0.000 2.216 46 E HA 0.284 4.633 4.350 -0.001 0.000 0.279 46 E C -2.484 174.021 176.600 -0.159 0.000 0.997 46 E CA -2.296 53.975 56.400 -0.213 0.000 0.817 46 E CB 0.901 30.487 29.700 -0.191 0.000 1.096 46 E HN 0.335 nan 8.360 nan 0.000 0.393 47 P HA 0.084 nan 4.420 nan 0.000 0.268 47 P C 0.236 177.438 177.300 -0.164 0.000 1.208 47 P CA -0.073 62.953 63.100 -0.123 0.000 0.777 47 P CB 0.993 32.601 31.700 -0.153 0.000 0.875 48 R N 0.026 120.417 120.500 -0.181 0.000 2.576 48 R HA 0.344 4.683 4.340 -0.001 0.000 0.237 48 R C 0.481 176.687 176.300 -0.158 0.000 0.917 48 R CA 0.011 56.013 56.100 -0.162 0.000 1.002 48 R CB 0.004 30.203 30.300 -0.168 0.000 1.428 48 R HN 0.513 nan 8.270 nan 0.000 0.603 49 A N 2.136 124.796 122.820 -0.266 0.000 2.317 49 A HA 0.600 4.919 4.320 -0.001 0.000 0.327 49 A C -1.926 175.426 177.584 -0.388 0.000 1.178 49 A CA -1.472 50.366 52.037 -0.331 0.000 0.817 49 A CB 1.372 20.051 19.000 -0.535 0.000 1.189 49 A HN -0.177 nan 8.150 nan 0.000 0.489 50 P HA -0.188 nan 4.420 nan 0.000 0.216 50 P C 1.343 178.621 177.300 -0.037 0.000 1.153 50 P CA 1.800 64.870 63.100 -0.051 0.000 0.858 50 P CB -0.110 31.627 31.700 0.062 0.000 0.789 51 W N -2.277 119.062 121.300 0.065 0.000 2.632 51 W HA 0.006 4.665 4.660 -0.001 0.000 0.248 51 W C 0.848 177.425 176.519 0.097 0.000 1.259 51 W CA 0.553 57.942 57.345 0.072 0.000 1.288 51 W CB -1.601 27.895 29.460 0.061 0.000 1.136 51 W HN -0.019 nan 8.180 nan 0.000 0.640 52 M N 1.323 120.741 119.600 -0.304 0.000 2.561 52 M HA -0.023 4.456 4.480 -0.001 0.000 0.238 52 M C 1.592 177.969 176.300 0.129 0.000 1.131 52 M CA 0.747 55.954 55.300 -0.156 0.000 1.046 52 M CB -0.421 32.008 32.600 -0.285 0.000 1.532 52 M HN -0.049 nan 8.290 nan 0.000 0.497 53 E N 0.584 120.838 120.200 0.089 0.000 2.077 53 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 53 E C 1.726 178.436 176.600 0.184 0.000 0.989 53 E CA 0.964 57.443 56.400 0.131 0.000 0.800 53 E CB -0.426 29.317 29.700 0.071 0.000 0.746 53 E HN 0.566 nan 8.360 nan 0.000 0.452 54 Q N 0.560 120.456 119.800 0.159 0.000 2.182 54 Q HA -0.206 4.134 4.340 -0.001 0.000 0.213 54 Q C 0.439 176.520 176.000 0.136 0.000 1.000 54 Q CA 1.182 57.075 55.803 0.150 0.000 0.889 54 Q CB -0.219 28.622 28.738 0.172 0.000 0.932 54 Q HN 0.150 nan 8.270 nan 0.000 0.415 55 E N 0.043 120.305 120.200 0.103 0.000 2.376 55 E HA 0.147 4.496 4.350 -0.001 0.000 0.266 55 E C -0.168 176.551 176.600 0.199 0.000 1.009 55 E CA 0.205 56.591 56.400 -0.023 0.000 0.902 55 E CB 0.779 30.137 29.700 -0.571 0.000 0.972 55 E HN 0.277 nan 8.360 nan 0.000 0.439 56 G N 3.947 112.850 108.800 0.171 0.000 2.621 56 G HA2 0.158 4.118 3.960 -0.001 0.000 0.271 56 G HA3 0.158 4.118 3.960 -0.001 0.000 0.271 56 G C -1.635 173.493 174.900 0.379 0.000 1.236 56 G CA -0.938 44.315 45.100 0.254 0.000 0.958 56 G HN 0.490 nan 8.290 nan 0.000 0.512 57 P HA 0.032 nan 4.420 nan 0.000 0.229 57 P C 1.320 178.822 177.300 0.337 0.000 1.160 57 P CA 0.767 64.145 63.100 0.463 0.000 0.777 57 P CB 0.356 32.212 31.700 0.259 0.000 0.814 58 E N -1.130 119.203 120.200 0.223 0.000 2.051 58 E HA -0.231 4.119 4.350 -0.001 0.000 0.192 58 E C 1.856 178.518 176.600 0.103 0.000 0.991 58 E CA 0.855 57.345 56.400 0.150 0.000 0.799 58 E CB -0.509 29.268 29.700 0.130 0.000 0.748 58 E HN 0.174 nan 8.360 nan 0.000 0.449 59 Y N -0.124 120.122 120.300 -0.089 0.000 2.081 59 Y HA -0.306 4.244 4.550 -0.001 0.000 0.280 59 Y C 1.720 177.426 175.900 -0.325 0.000 1.163 59 Y CA 2.372 60.286 58.100 -0.310 0.000 1.135 59 Y CB -0.590 37.534 38.460 -0.561 0.000 0.970 59 Y HN 0.151 nan 8.280 nan 0.000 0.498 60 W N 0.778 122.197 121.300 0.197 0.000 2.374 60 W HA -0.147 4.513 4.660 -0.001 0.000 0.288 60 W C 2.311 178.858 176.519 0.046 0.000 1.218 60 W CA 0.873 58.287 57.345 0.115 0.000 1.245 60 W CB -0.275 29.290 29.460 0.174 0.000 1.126 60 W HN 0.077 nan 8.180 nan 0.000 0.545 61 E N 0.745 121.078 120.200 0.222 0.000 2.017 61 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 61 E C 2.036 178.662 176.600 0.044 0.000 0.997 61 E CA 1.339 57.820 56.400 0.135 0.000 0.804 61 E CB -0.575 29.188 29.700 0.105 0.000 0.757 61 E HN 0.188 nan 8.360 nan 0.000 0.448 62 R N 1.023 121.489 120.500 -0.057 0.000 2.094 62 R HA -0.130 4.209 4.340 -0.001 0.000 0.239 62 R C 2.278 178.470 176.300 -0.180 0.000 1.137 62 R CA 1.387 57.404 56.100 -0.137 0.000 0.943 62 R CB -0.410 29.748 30.300 -0.236 0.000 0.850 62 R HN 0.173 nan 8.270 nan 0.000 0.433 63 E N -0.613 119.403 120.200 -0.308 0.000 2.072 63 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 63 E C 2.012 178.682 176.600 0.118 0.000 0.985 63 E CA 1.815 58.020 56.400 -0.324 0.000 0.801 63 E CB -0.611 28.649 29.700 -0.733 0.000 0.750 63 E HN 0.429 nan 8.360 nan 0.000 0.452 64 T N -0.249 114.478 114.554 0.289 0.000 2.951 64 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 64 T C 1.837 176.632 174.700 0.158 0.000 1.073 64 T CA 1.320 63.646 62.100 0.377 0.000 1.134 64 T CB 0.171 69.294 68.868 0.426 0.000 0.884 64 T HN -0.111 nan 8.240 nan 0.000 0.479 65 Q N 1.322 121.171 119.800 0.080 0.000 2.016 65 Q HA 0.086 4.425 4.340 -0.001 0.000 0.200 65 Q C 2.304 178.285 176.000 -0.033 0.000 0.978 65 Q CA 1.745 57.563 55.803 0.025 0.000 0.833 65 Q CB -0.458 28.287 28.738 0.011 0.000 0.895 65 Q HN 0.575 nan 8.270 nan 0.000 0.427 66 K N -0.667 119.695 120.400 -0.064 0.000 2.127 66 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 66 K C 1.794 178.312 176.600 -0.137 0.000 1.047 66 K CA 1.415 57.636 56.287 -0.109 0.000 0.927 66 K CB -0.267 32.134 32.500 -0.165 0.000 0.716 66 K HN 0.264 nan 8.250 nan 0.000 0.450 67 A N 1.439 124.169 122.820 -0.150 0.000 1.902 67 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 67 A C 1.846 179.122 177.584 -0.512 0.000 1.181 67 A CA 1.489 53.256 52.037 -0.449 0.000 0.623 67 A CB -0.295 18.083 19.000 -1.038 0.000 0.818 67 A HN 0.218 nan 8.150 nan 0.000 0.443 68 K N -0.535 119.710 120.400 -0.258 0.000 2.097 68 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 68 K C 2.116 178.631 176.600 -0.141 0.000 1.049 68 K CA 1.261 57.466 56.287 -0.135 0.000 0.933 68 K CB -0.744 31.754 32.500 -0.004 0.000 0.717 68 K HN 0.477 nan 8.250 nan 0.000 0.442 69 G N 1.718 110.450 108.800 -0.113 0.000 2.421 69 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.216 69 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.216 69 G C 1.512 176.390 174.900 -0.037 0.000 1.171 69 G CA 0.309 45.377 45.100 -0.053 0.000 0.775 69 G HN 0.214 nan 8.290 nan 0.000 0.543 70 Q N 0.201 119.916 119.800 -0.142 0.000 2.096 70 Q HA -0.137 4.202 4.340 -0.001 0.000 0.204 70 Q C 2.344 178.243 176.000 -0.168 0.000 0.982 70 Q CA 1.590 57.340 55.803 -0.090 0.000 0.850 70 Q CB -0.394 28.236 28.738 -0.180 0.000 0.901 70 Q HN 0.775 nan 8.270 nan 0.000 0.422 71 E N 0.014 119.840 120.200 -0.622 0.000 2.118 71 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 71 E C 1.903 178.479 176.600 -0.040 0.000 0.992 71 E CA 0.901 56.964 56.400 -0.561 0.000 0.804 71 E CB 0.270 29.723 29.700 -0.412 0.000 0.741 71 E HN 0.170 nan 8.360 nan 0.000 0.458 72 Q N -0.066 119.741 119.800 0.012 0.000 1.993 72 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 72 Q C 1.721 177.822 176.000 0.167 0.000 0.984 72 Q CA 1.744 57.595 55.803 0.080 0.000 0.837 72 Q CB -1.002 27.769 28.738 0.056 0.000 0.902 72 Q HN 0.510 nan 8.270 nan 0.000 0.423 73 W N 0.277 121.601 121.300 0.041 0.000 2.305 73 W HA -0.260 4.399 4.660 -0.001 0.000 0.308 73 W C 1.806 178.367 176.519 0.071 0.000 1.226 73 W CA 1.523 58.900 57.345 0.054 0.000 1.253 73 W CB -0.405 29.103 29.460 0.081 0.000 1.146 73 W HN 0.110 nan 8.180 nan 0.000 0.507 74 F N 0.011 120.222 119.950 0.434 0.000 2.234 74 F HA -0.094 4.432 4.527 -0.001 0.000 0.299 74 F C 2.698 178.567 175.800 0.115 0.000 1.087 74 F CA 2.034 60.254 58.000 0.367 0.000 1.340 74 F CB -0.882 38.373 39.000 0.426 0.000 1.031 74 F HN -0.167 nan 8.300 nan 0.000 0.500 75 R N 0.072 120.708 120.500 0.225 0.000 2.062 75 R HA -0.098 4.241 4.340 -0.001 0.000 0.229 75 R C 2.124 178.409 176.300 -0.024 0.000 1.128 75 R CA 1.453 57.618 56.100 0.107 0.000 0.960 75 R CB -0.494 29.858 30.300 0.087 0.000 0.855 75 R HN 0.134 nan 8.270 nan 0.000 0.432 76 V N 0.577 120.429 119.914 -0.104 0.000 2.237 76 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 76 V C 2.293 178.191 176.094 -0.327 0.000 1.046 76 V CA 2.173 64.345 62.300 -0.213 0.000 1.007 76 V CB -0.564 31.101 31.823 -0.263 0.000 0.638 76 V HN 0.384 nan 8.190 nan 0.000 0.445 77 S N 0.081 115.481 115.700 -0.500 0.000 2.380 77 S HA -0.234 4.235 4.470 -0.001 0.000 0.229 77 S C 1.901 176.261 174.600 -0.400 0.000 1.043 77 S CA 1.686 59.527 58.200 -0.599 0.000 1.038 77 S CB -0.521 62.138 63.200 -0.901 0.000 0.872 77 S HN 0.337 nan 8.310 nan 0.000 0.456 78 L N 1.490 122.587 121.223 -0.210 0.000 2.079 78 L HA -0.004 4.336 4.340 -0.001 0.000 0.210 78 L C 2.337 179.103 176.870 -0.173 0.000 1.081 78 L CA 1.626 56.406 54.840 -0.099 0.000 0.752 78 L CB -0.829 41.274 42.059 0.073 0.000 0.896 78 L HN 0.215 nan 8.230 nan 0.000 0.433 79 R N -0.906 119.477 120.500 -0.194 0.000 2.062 79 R HA -0.108 4.231 4.340 -0.001 0.000 0.229 79 R C 1.997 178.097 176.300 -0.335 0.000 1.128 79 R CA 1.136 57.117 56.100 -0.198 0.000 0.960 79 R CB -0.026 30.184 30.300 -0.150 0.000 0.855 79 R HN 0.409 nan 8.270 nan 0.000 0.432 80 N N 1.098 119.521 118.700 -0.461 0.000 2.060 80 N HA -0.233 4.507 4.740 -0.001 0.000 0.195 80 N C 1.817 176.648 175.510 -1.132 0.000 1.028 80 N CA 1.392 53.961 53.050 -0.802 0.000 0.861 80 N CB -0.506 37.486 38.487 -0.826 0.000 1.029 80 N HN 0.230 nan 8.380 nan 0.000 0.428 81 L N -0.153 120.572 121.223 -0.830 0.000 2.127 81 L HA -0.143 4.197 4.340 -0.001 0.000 0.211 81 L C 2.136 178.778 176.870 -0.380 0.000 1.089 81 L CA 0.491 54.921 54.840 -0.684 0.000 0.757 81 L CB -0.329 41.156 42.059 -0.956 0.000 0.899 81 L HN 0.127 nan 8.230 nan 0.000 0.434 82 L N -0.133 120.895 121.223 -0.326 0.000 2.056 82 L HA -0.071 4.269 4.340 -0.001 0.000 0.207 82 L C 2.395 179.188 176.870 -0.128 0.000 1.078 82 L CA 2.017 56.750 54.840 -0.179 0.000 0.749 82 L CB -1.242 40.729 42.059 -0.146 0.000 0.901 82 L HN 0.163 nan 8.230 nan 0.000 0.433 83 G N -1.491 107.172 108.800 -0.227 0.000 2.552 83 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.216 83 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.216 83 G C 1.395 176.255 174.900 -0.067 0.000 1.240 83 G CA 0.993 45.995 45.100 -0.165 0.000 0.796 83 G HN 0.348 nan 8.290 nan 0.000 0.568 84 Y N 0.120 120.308 120.300 -0.188 0.000 2.133 84 Y HA -0.187 4.362 4.550 -0.001 0.000 0.279 84 Y C 2.383 178.060 175.900 -0.371 0.000 1.209 84 Y CA 0.810 58.727 58.100 -0.306 0.000 1.152 84 Y CB -1.152 37.059 38.460 -0.414 0.000 0.961 84 Y HN 0.356 nan 8.280 nan 0.000 0.512 85 Y N -0.402 119.921 120.300 0.038 0.000 2.457 85 Y HA 0.127 4.676 4.550 -0.001 0.000 0.263 85 Y C 1.089 177.003 175.900 0.024 0.000 1.164 85 Y CA 0.036 58.160 58.100 0.040 0.000 1.274 85 Y CB -0.418 38.082 38.460 0.067 0.000 1.097 85 Y HN 0.216 nan 8.280 nan 0.000 0.523 86 N N 1.605 120.360 118.700 0.092 0.000 2.738 86 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 86 N C -0.849 174.709 175.510 0.080 0.000 1.047 86 N CA 0.044 53.131 53.050 0.062 0.000 0.707 86 N CB -0.619 37.899 38.487 0.052 0.000 0.937 86 N HN 0.521 nan 8.380 nan 0.000 0.545 87 Q N 0.422 120.269 119.800 0.077 0.000 2.230 87 Q HA 0.420 4.760 4.340 -0.001 0.000 0.253 87 Q C -0.508 175.531 176.000 0.065 0.000 0.919 87 Q CA -0.354 55.496 55.803 0.079 0.000 0.908 87 Q CB 1.647 30.408 28.738 0.039 0.000 1.245 87 Q HN 0.156 nan 8.270 nan 0.000 0.437 88 S N 1.137 116.887 115.700 0.083 0.000 2.541 88 S HA 0.520 4.989 4.470 -0.001 0.000 0.283 88 S C -0.325 174.330 174.600 0.092 0.000 1.196 88 S CA -0.768 57.472 58.200 0.066 0.000 1.062 88 S CB 1.358 64.588 63.200 0.049 0.000 1.009 88 S HN 0.748 nan 8.310 nan 0.000 0.502 89 A N 1.443 124.305 122.820 0.069 0.000 2.642 89 A HA 0.375 4.694 4.320 -0.001 0.000 0.228 89 A C 1.444 179.066 177.584 0.063 0.000 1.045 89 A CA 0.760 52.839 52.037 0.070 0.000 0.760 89 A CB -0.930 18.094 19.000 0.040 0.000 0.958 89 A HN 2.015 nan 8.150 nan 0.000 0.505 90 G N 0.717 109.548 108.800 0.052 0.000 2.134 90 G HA2 0.195 4.155 3.960 -0.001 0.000 0.209 90 G HA3 0.195 4.155 3.960 -0.001 0.000 0.209 90 G C 0.709 175.594 174.900 -0.024 0.000 0.993 90 G CA 0.356 45.464 45.100 0.015 0.000 0.669 90 G HN 2.099 nan 8.290 nan 0.000 0.519 91 G N -0.697 108.074 108.800 -0.048 0.000 2.491 91 G HA2 0.621 4.581 3.960 -0.001 0.000 0.327 91 G HA3 0.621 4.581 3.960 -0.001 0.000 0.327 91 G C -0.230 174.346 174.900 -0.541 0.000 1.189 91 G CA 0.416 45.336 45.100 -0.300 0.000 0.956 91 G HN 0.815 nan 8.290 nan 0.000 0.491 92 S N 0.069 115.417 115.700 -0.587 0.000 2.429 92 S HA 0.528 4.997 4.470 -0.001 0.000 0.302 92 S C -0.786 173.446 174.600 -0.614 0.000 1.115 92 S CA -0.701 57.232 58.200 -0.445 0.000 1.095 92 S CB -0.049 63.022 63.200 -0.215 0.000 0.987 92 S HN 0.521 nan 8.310 nan 0.000 0.474 93 H N 1.605 120.654 119.070 -0.035 0.000 2.747 93 H HA 0.574 5.129 4.556 -0.001 0.000 0.371 93 H C 0.022 175.321 175.328 -0.048 0.000 1.161 93 H CA -0.607 55.387 56.048 -0.090 0.000 1.167 93 H CB 1.796 31.555 29.762 -0.005 0.000 1.732 93 H HN 0.613 nan 8.280 nan 0.000 0.544 94 T N 0.129 114.685 114.554 0.002 0.000 2.912 94 T HA 0.534 4.884 4.350 -0.001 0.000 0.299 94 T C -1.272 173.509 174.700 0.135 0.000 1.052 94 T CA -0.861 61.281 62.100 0.070 0.000 0.996 94 T CB 1.557 70.441 68.868 0.025 0.000 1.070 94 T HN 0.299 nan 8.240 nan 0.000 0.465 95 L N 2.374 123.775 121.223 0.298 0.000 2.409 95 L HA 0.669 5.008 4.340 -0.001 0.000 0.272 95 L C -0.941 176.235 176.870 0.511 0.000 0.980 95 L CA -0.174 54.921 54.840 0.425 0.000 0.826 95 L CB 2.022 44.366 42.059 0.475 0.000 1.268 95 L HN 0.918 nan 8.230 nan 0.000 0.407 96 Q N 3.340 123.404 119.800 0.439 0.000 2.413 96 Q HA 0.646 4.985 4.340 -0.001 0.000 0.276 96 Q C -1.601 174.598 176.000 0.333 0.000 1.099 96 Q CA -0.732 55.283 55.803 0.353 0.000 0.814 96 Q CB 2.879 31.705 28.738 0.147 0.000 1.379 96 Q HN 0.667 nan 8.270 nan 0.000 0.436 97 Q N 1.767 121.689 119.800 0.203 0.000 2.315 97 Q HA 0.590 4.929 4.340 -0.001 0.000 0.273 97 Q C -1.813 174.128 176.000 -0.098 0.000 1.053 97 Q CA -0.401 55.362 55.803 -0.068 0.000 0.817 97 Q CB 1.945 30.690 28.738 0.011 0.000 1.326 97 Q HN 0.645 nan 8.270 nan 0.000 0.423 98 M N 2.193 121.681 119.600 -0.186 0.000 2.395 98 M HA 0.565 5.044 4.480 -0.001 0.000 0.307 98 M C -1.123 175.206 176.300 0.048 0.000 1.091 98 M CA -0.614 54.647 55.300 -0.065 0.000 0.919 98 M CB 2.484 34.931 32.600 -0.256 0.000 1.662 98 M HN 0.800 nan 8.290 nan 0.000 0.440 99 S N 1.190 117.030 115.700 0.233 0.000 2.550 99 S HA 1.027 5.496 4.470 -0.001 0.000 0.270 99 S C -0.634 174.204 174.600 0.397 0.000 1.145 99 S CA -0.136 58.226 58.200 0.270 0.000 0.852 99 S CB 2.379 65.699 63.200 0.201 0.000 1.119 99 S HN 1.223 nan 8.310 nan 0.000 0.465 100 G N -0.334 108.706 108.800 0.401 0.000 2.356 100 G HA2 0.400 4.360 3.960 -0.001 0.000 0.266 100 G HA3 0.400 4.360 3.960 -0.001 0.000 0.266 100 G C -1.653 173.439 174.900 0.321 0.000 1.312 100 G CA 0.009 45.333 45.100 0.374 0.000 0.922 100 G HN 1.338 nan 8.290 nan 0.000 0.480 101 c N 0.509 119.265 118.600 0.260 0.000 2.535 101 c HA 0.770 5.339 4.570 -0.001 0.000 0.319 101 c C -1.393 172.800 174.090 0.172 0.000 1.171 101 c CA -0.753 55.673 56.329 0.161 0.000 1.394 101 c CB 1.386 43.937 42.510 0.069 0.000 1.990 101 c HN 0.639 nan 8.230 nan 0.000 0.466 102 D N 2.831 123.325 120.400 0.156 0.000 2.375 102 D HA 0.662 5.301 4.640 -0.001 0.000 0.247 102 D C -0.790 175.547 176.300 0.062 0.000 1.061 102 D CA -0.053 54.020 54.000 0.123 0.000 0.834 102 D CB 1.474 42.378 40.800 0.173 0.000 1.247 102 D HN 0.363 nan 8.370 nan 0.000 0.489 103 L N 1.215 122.471 121.223 0.054 0.000 2.346 103 L HA 0.612 4.951 4.340 -0.001 0.000 0.276 103 L C 1.234 178.154 176.870 0.082 0.000 1.006 103 L CA -1.102 53.778 54.840 0.066 0.000 0.817 103 L CB 1.945 44.031 42.059 0.046 0.000 1.272 103 L HN 0.315 nan 8.230 nan 0.000 0.421 104 G N 0.440 109.298 108.800 0.097 0.000 2.631 104 G HA2 0.140 4.099 3.960 -0.001 0.000 0.271 104 G HA3 0.140 4.099 3.960 -0.001 0.000 0.271 104 G C 0.809 175.810 174.900 0.168 0.000 1.302 104 G CA -0.026 45.130 45.100 0.093 0.000 1.002 104 G HN 0.747 nan 8.290 nan 0.000 0.519 105 S N -0.956 114.835 115.700 0.151 0.000 2.701 105 S HA -0.004 4.465 4.470 -0.001 0.000 0.220 105 S C 0.820 175.626 174.600 0.343 0.000 0.954 105 S CA 0.769 59.123 58.200 0.258 0.000 0.936 105 S CB 0.080 63.361 63.200 0.135 0.000 0.777 105 S HN 0.663 nan 8.310 nan 0.000 0.518 106 D N -1.041 119.534 120.400 0.292 0.000 2.368 106 D HA 0.037 4.677 4.640 -0.001 0.000 0.218 106 D C -0.072 176.459 176.300 0.386 0.000 1.112 106 D CA -0.643 53.490 54.000 0.222 0.000 0.834 106 D CB -0.727 40.144 40.800 0.118 0.000 0.953 106 D HN 0.307 nan 8.370 nan 0.000 0.505 107 W N 0.125 121.489 121.300 0.106 0.000 3.245 107 W HA -0.259 4.400 4.660 -0.001 0.000 0.284 107 W C 0.227 176.889 176.519 0.238 0.000 1.073 107 W CA -0.285 57.172 57.345 0.187 0.000 0.611 107 W CB -2.222 27.248 29.460 0.017 0.000 2.100 107 W HN 0.079 nan 8.180 nan 0.000 1.474 108 R N 1.645 122.334 120.500 0.316 0.000 2.340 108 R HA 0.468 4.808 4.340 -0.001 0.000 0.300 108 R C 0.181 176.554 176.300 0.123 0.000 1.069 108 R CA -0.667 55.548 56.100 0.192 0.000 0.984 108 R CB 0.204 30.578 30.300 0.124 0.000 1.003 108 R HN 0.049 nan 8.270 nan 0.000 0.459 109 L N 4.679 125.945 121.223 0.072 0.000 2.615 109 L HA -0.018 4.321 4.340 -0.001 0.000 0.284 109 L C 0.025 176.907 176.870 0.019 0.000 1.237 109 L CA 0.657 55.509 54.840 0.020 0.000 0.905 109 L CB 0.395 42.443 42.059 -0.018 0.000 1.149 109 L HN 0.789 nan 8.230 nan 0.000 0.499 110 L N 4.422 125.653 121.223 0.014 0.000 2.577 110 L HA 0.454 4.794 4.340 -0.001 0.000 0.225 110 L C 0.370 177.225 176.870 -0.026 0.000 1.053 110 L CA 0.623 55.469 54.840 0.009 0.000 0.866 110 L CB -0.281 41.796 42.059 0.031 0.000 1.132 110 L HN 0.846 nan 8.230 nan 0.000 0.486 111 R N -1.242 119.231 120.500 -0.044 0.000 3.737 111 R HA 0.429 4.768 4.340 -0.001 0.000 0.240 111 R C -1.011 175.199 176.300 -0.151 0.000 1.044 111 R CA 0.160 56.178 56.100 -0.137 0.000 1.164 111 R CB 0.361 30.545 30.300 -0.193 0.000 1.244 111 R HN 0.131 nan 8.270 nan 0.000 0.537 112 G N 2.234 110.913 108.800 -0.202 0.000 2.434 112 G HA2 0.619 4.578 3.960 -0.001 0.000 0.330 112 G HA3 0.619 4.578 3.960 -0.001 0.000 0.330 112 G C -1.566 173.167 174.900 -0.279 0.000 1.155 112 G CA -0.219 44.812 45.100 -0.116 0.000 0.917 112 G HN 0.351 nan 8.290 nan 0.000 0.493 113 Y N -0.075 120.261 120.300 0.059 0.000 2.462 113 Y HA 0.624 5.173 4.550 -0.001 0.000 0.346 113 Y C -0.224 175.713 175.900 0.061 0.000 0.976 113 Y CA -1.070 57.067 58.100 0.061 0.000 1.044 113 Y CB 2.738 41.248 38.460 0.082 0.000 1.230 113 Y HN 0.317 nan 8.280 nan 0.000 0.455 114 L N 4.974 126.312 121.223 0.191 0.000 2.596 114 L HA 0.411 4.750 4.340 -0.001 0.000 0.265 114 L C -1.694 175.261 176.870 0.141 0.000 0.962 114 L CA -0.315 54.577 54.840 0.086 0.000 0.891 114 L CB 1.656 43.713 42.059 -0.003 0.000 1.248 114 L HN 0.964 nan 8.230 nan 0.000 0.410 115 Q N 3.169 122.973 119.800 0.006 0.000 2.418 115 Q HA 0.642 4.982 4.340 -0.001 0.000 0.282 115 Q C -1.933 173.982 176.000 -0.141 0.000 1.044 115 Q CA -0.833 55.028 55.803 0.097 0.000 0.813 115 Q CB 2.771 31.602 28.738 0.156 0.000 1.428 115 Q HN 0.357 nan 8.270 nan 0.000 0.402 116 F N 0.285 120.394 119.950 0.265 0.000 2.546 116 F HA 0.840 5.367 4.527 -0.001 0.000 0.320 116 F C -0.250 175.712 175.800 0.271 0.000 1.076 116 F CA -0.712 57.453 58.000 0.276 0.000 0.928 116 F CB 2.448 41.654 39.000 0.343 0.000 1.189 116 F HN 0.799 nan 8.300 nan 0.000 0.465 117 A N 1.880 124.945 122.820 0.409 0.000 2.401 117 A HA 0.736 5.055 4.320 -0.001 0.000 0.310 117 A C -2.308 175.469 177.584 0.322 0.000 1.075 117 A CA -0.627 51.605 52.037 0.325 0.000 0.746 117 A CB 1.209 20.319 19.000 0.184 0.000 1.277 117 A HN 0.683 nan 8.150 nan 0.000 0.425 118 Y N 1.022 121.377 120.300 0.091 0.000 2.409 118 Y HA 0.436 4.986 4.550 -0.001 0.000 0.343 118 Y C 0.413 176.292 175.900 -0.034 0.000 0.973 118 Y CA -0.734 57.345 58.100 -0.036 0.000 1.064 118 Y CB 1.348 39.675 38.460 -0.222 0.000 1.207 118 Y HN 0.910 nan 8.280 nan 0.000 0.452 119 E N 3.280 123.134 120.200 -0.577 0.000 2.604 119 E HA -0.263 4.086 4.350 -0.001 0.000 0.255 119 E C 1.018 177.538 176.600 -0.134 0.000 1.164 119 E CA 1.377 57.552 56.400 -0.375 0.000 0.737 119 E CB -1.796 27.643 29.700 -0.435 0.000 1.317 119 E HN 1.328 nan 8.360 nan 0.000 0.417 120 G N -0.187 108.584 108.800 -0.047 0.000 2.147 120 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.244 120 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.244 120 G C 0.117 175.033 174.900 0.027 0.000 1.005 120 G CA 0.585 45.685 45.100 0.000 0.000 0.713 120 G HN 0.339 nan 8.290 nan 0.000 0.515 121 R N 0.020 120.556 120.500 0.060 0.000 2.628 121 R HA 0.370 4.710 4.340 -0.001 0.000 0.288 121 R C -0.853 175.549 176.300 0.169 0.000 0.980 121 R CA -1.113 55.043 56.100 0.093 0.000 0.891 121 R CB 1.236 31.585 30.300 0.083 0.000 1.188 121 R HN 0.121 nan 8.270 nan 0.000 0.450 122 D N 1.822 122.316 120.400 0.156 0.000 2.533 122 D HA -0.128 4.511 4.640 -0.001 0.000 0.236 122 D C -0.085 176.379 176.300 0.273 0.000 1.137 122 D CA 1.060 55.176 54.000 0.193 0.000 0.867 122 D CB 0.675 41.557 40.800 0.136 0.000 1.170 122 D HN 0.528 nan 8.370 nan 0.000 0.474 123 Y N 2.790 123.198 120.300 0.179 0.000 2.817 123 Y HA 0.374 4.923 4.550 -0.001 0.000 0.257 123 Y C 0.073 176.045 175.900 0.119 0.000 1.055 123 Y CA 0.028 58.227 58.100 0.165 0.000 1.319 123 Y CB 0.821 39.403 38.460 0.204 0.000 1.481 123 Y HN 0.406 nan 8.280 nan 0.000 0.471 124 I N 0.744 121.448 120.570 0.223 0.000 2.841 124 I HA 0.640 4.810 4.170 -0.001 0.000 0.298 124 I C -1.905 174.468 176.117 0.426 0.000 1.304 124 I CA -1.013 60.369 61.300 0.137 0.000 1.019 124 I CB 2.135 40.048 38.000 -0.146 0.000 1.282 124 I HN 0.140 nan 8.210 nan 0.000 0.432 125 A N 5.998 129.087 122.820 0.448 0.000 2.488 125 A HA 0.640 4.960 4.320 -0.001 0.000 0.298 125 A C -1.693 176.202 177.584 0.520 0.000 1.044 125 A CA -0.499 51.818 52.037 0.466 0.000 0.693 125 A CB 1.694 20.861 19.000 0.278 0.000 1.272 125 A HN 0.584 nan 8.150 nan 0.000 0.402 126 L N 2.221 123.666 121.223 0.370 0.000 2.416 126 L HA 0.228 4.568 4.340 -0.001 0.000 0.272 126 L C 0.183 177.011 176.870 -0.071 0.000 1.161 126 L CA 0.167 54.935 54.840 -0.119 0.000 0.845 126 L CB 0.081 41.975 42.059 -0.274 0.000 1.119 126 L HN 0.718 nan 8.230 nan 0.000 0.464 127 N N 3.195 121.808 118.700 -0.145 0.000 2.467 127 N HA -0.008 4.731 4.740 -0.001 0.000 0.262 127 N C 0.709 176.139 175.510 -0.133 0.000 1.234 127 N CA -0.177 52.817 53.050 -0.092 0.000 0.952 127 N CB 0.731 39.176 38.487 -0.070 0.000 1.158 127 N HN 0.706 nan 8.380 nan 0.000 0.463 128 E N 0.790 120.920 120.200 -0.117 0.000 2.147 128 E HA -0.269 4.080 4.350 -0.001 0.000 0.199 128 E C 0.395 176.922 176.600 -0.122 0.000 1.005 128 E CA 1.974 58.288 56.400 -0.142 0.000 0.810 128 E CB -0.023 29.608 29.700 -0.116 0.000 0.736 128 E HN 0.662 nan 8.360 nan 0.000 0.460 129 D N -0.530 119.809 120.400 -0.101 0.000 2.384 129 D HA -0.153 4.486 4.640 -0.001 0.000 0.222 129 D C 0.633 176.868 176.300 -0.108 0.000 0.976 129 D CA 0.388 54.335 54.000 -0.089 0.000 0.915 129 D CB -0.021 40.736 40.800 -0.070 0.000 0.896 129 D HN 0.190 nan 8.370 nan 0.000 0.523 130 L N -1.042 120.092 121.223 -0.148 0.000 4.001 130 L HA -0.291 4.048 4.340 -0.001 0.000 0.413 130 L C 1.174 177.938 176.870 -0.178 0.000 1.185 130 L CA 1.595 56.336 54.840 -0.165 0.000 0.963 130 L CB -1.853 40.145 42.059 -0.103 0.000 1.976 130 L HN 0.599 nan 8.230 nan 0.000 0.939 131 K N -3.028 117.249 120.400 -0.205 0.000 2.590 131 K HA 0.265 4.585 4.320 -0.001 0.000 0.218 131 K C 0.447 176.906 176.600 -0.234 0.000 1.536 131 K CA 0.564 56.742 56.287 -0.182 0.000 1.013 131 K CB 0.719 33.175 32.500 -0.074 0.000 1.265 131 K HN 0.313 nan 8.250 nan 0.000 0.603 132 T N -0.905 113.501 114.554 -0.247 0.000 2.945 132 T HA 0.601 4.950 4.350 -0.001 0.000 0.286 132 T C -1.078 173.465 174.700 -0.261 0.000 1.025 132 T CA -0.639 61.359 62.100 -0.170 0.000 1.039 132 T CB 1.064 69.912 68.868 -0.034 0.000 1.068 132 T HN 0.253 nan 8.240 nan 0.000 0.497 133 W N 0.346 121.703 121.300 0.095 0.000 2.656 133 W HA 0.513 5.172 4.660 -0.001 0.000 0.327 133 W C -0.258 176.289 176.519 0.048 0.000 1.041 133 W CA -0.783 56.625 57.345 0.104 0.000 1.229 133 W CB 2.048 31.589 29.460 0.136 0.000 1.397 133 W HN 0.563 nan 8.180 nan 0.000 0.479 134 T N 2.951 117.685 114.554 0.299 0.000 2.767 134 T HA 0.615 4.964 4.350 -0.001 0.000 0.288 134 T C -0.295 174.467 174.700 0.104 0.000 0.963 134 T CA -0.307 61.889 62.100 0.160 0.000 1.019 134 T CB 0.738 69.678 68.868 0.120 0.000 0.923 134 T HN 0.457 nan 8.240 nan 0.000 0.468 135 A N 2.404 125.229 122.820 0.008 0.000 2.311 135 A HA 0.785 5.105 4.320 -0.001 0.000 0.306 135 A C 0.880 178.399 177.584 -0.108 0.000 1.189 135 A CA -0.586 51.377 52.037 -0.123 0.000 0.791 135 A CB 0.801 19.674 19.000 -0.211 0.000 1.172 135 A HN 0.914 nan 8.150 nan 0.000 0.481 136 A N 2.410 125.168 122.820 -0.104 0.000 1.839 136 A HA 0.171 4.490 4.320 -0.001 0.000 0.213 136 A C 0.717 178.273 177.584 -0.048 0.000 1.274 136 A CA 1.087 53.103 52.037 -0.036 0.000 0.608 136 A CB -0.745 18.270 19.000 0.025 0.000 0.920 136 A HN 0.702 nan 8.150 nan 0.000 0.465 137 D N -0.193 120.191 120.400 -0.026 0.000 2.390 137 D HA 0.115 4.754 4.640 -0.001 0.000 0.236 137 D C 1.502 177.748 176.300 -0.090 0.000 1.189 137 D CA 0.003 54.008 54.000 0.010 0.000 0.887 137 D CB 0.177 41.078 40.800 0.168 0.000 1.198 137 D HN 0.166 nan 8.370 nan 0.000 0.444 138 M N 0.831 120.388 119.600 -0.072 0.000 2.144 138 M HA -0.179 4.301 4.480 -0.001 0.000 0.260 138 M C 1.934 178.103 176.300 -0.219 0.000 1.067 138 M CA 1.385 56.609 55.300 -0.126 0.000 1.095 138 M CB -1.437 31.108 32.600 -0.092 0.000 1.365 138 M HN 0.490 nan 8.290 nan 0.000 0.406 139 A N 0.015 122.684 122.820 -0.252 0.000 2.015 139 A HA 0.136 4.455 4.320 -0.001 0.000 0.219 139 A C 2.419 179.749 177.584 -0.423 0.000 1.163 139 A CA 1.629 53.416 52.037 -0.416 0.000 0.646 139 A CB -0.692 17.849 19.000 -0.763 0.000 0.806 139 A HN 0.492 nan 8.150 nan 0.000 0.448 140 A N -0.975 121.582 122.820 -0.438 0.000 2.014 140 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 140 A C 2.002 179.235 177.584 -0.586 0.000 1.163 140 A CA 1.363 52.919 52.037 -0.803 0.000 0.652 140 A CB -0.358 18.029 19.000 -1.022 0.000 0.808 140 A HN 0.456 nan 8.150 nan 0.000 0.449 141 Q N 0.406 119.960 119.800 -0.410 0.000 2.096 141 Q HA -0.238 4.101 4.340 -0.001 0.000 0.208 141 Q C 2.152 177.933 176.000 -0.365 0.000 0.993 141 Q CA 1.886 57.496 55.803 -0.321 0.000 0.862 141 Q CB -0.906 27.691 28.738 -0.235 0.000 0.915 141 Q HN 0.869 nan 8.270 nan 0.000 0.416 142 I N -0.575 119.727 120.570 -0.446 0.000 2.394 142 I HA -0.158 4.011 4.170 -0.001 0.000 0.251 142 I C 1.468 177.295 176.117 -0.483 0.000 1.136 142 I CA 1.638 62.674 61.300 -0.441 0.000 1.425 142 I CB -1.333 36.360 38.000 -0.512 0.000 1.079 142 I HN 0.013 nan 8.210 nan 0.000 0.425 143 T N 1.904 116.078 114.554 -0.634 0.000 2.652 143 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 143 T C 1.978 176.188 174.700 -0.816 0.000 1.039 143 T CA 2.241 63.866 62.100 -0.792 0.000 1.153 143 T CB -0.430 67.883 68.868 -0.924 0.000 0.863 143 T HN 0.434 nan 8.240 nan 0.000 0.428 144 R N 0.819 120.932 120.500 -0.645 0.000 2.097 144 R HA -0.165 4.174 4.340 -0.001 0.000 0.236 144 R C 2.600 178.778 176.300 -0.203 0.000 1.135 144 R CA 1.801 57.644 56.100 -0.428 0.000 0.934 144 R CB -0.198 29.952 30.300 -0.250 0.000 0.846 144 R HN 0.124 nan 8.270 nan 0.000 0.431 145 R N 0.764 121.158 120.500 -0.176 0.000 2.112 145 R HA -0.197 4.142 4.340 -0.001 0.000 0.242 145 R C 2.275 178.554 176.300 -0.034 0.000 1.137 145 R CA 2.401 58.453 56.100 -0.081 0.000 0.944 145 R CB -0.299 29.937 30.300 -0.106 0.000 0.857 145 R HN 0.227 nan 8.270 nan 0.000 0.435 146 K N -1.276 119.075 120.400 -0.082 0.000 2.063 146 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 146 K C 1.591 178.313 176.600 0.205 0.000 1.048 146 K CA 1.688 57.990 56.287 0.026 0.000 0.928 146 K CB -0.169 32.321 32.500 -0.016 0.000 0.713 146 K HN 0.224 nan 8.250 nan 0.000 0.442 147 W N 1.375 122.602 121.300 -0.120 0.000 2.518 147 W HA 0.050 4.709 4.660 -0.001 0.000 0.273 147 W C 1.612 178.189 176.519 0.097 0.000 1.247 147 W CA 0.420 57.717 57.345 -0.079 0.000 1.288 147 W CB -0.271 28.962 29.460 -0.379 0.000 1.107 147 W HN 0.234 nan 8.180 nan 0.000 0.586 148 E N -0.339 120.045 120.200 0.307 0.000 2.208 148 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 148 E C 1.909 178.626 176.600 0.196 0.000 0.988 148 E CA 0.898 57.478 56.400 0.301 0.000 0.828 148 E CB -0.001 29.842 29.700 0.237 0.000 0.763 148 E HN 0.094 nan 8.360 nan 0.000 0.478 149 Q N 0.302 120.191 119.800 0.150 0.000 2.084 149 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 149 Q C 2.032 178.096 176.000 0.107 0.000 0.978 149 Q CA 1.815 57.680 55.803 0.104 0.000 0.844 149 Q CB 0.002 28.786 28.738 0.075 0.000 0.898 149 Q HN 0.213 nan 8.270 nan 0.000 0.426 150 S N -1.530 114.249 115.700 0.131 0.000 2.575 150 S HA 0.199 4.669 4.470 -0.001 0.000 0.215 150 S C 0.990 175.647 174.600 0.095 0.000 0.966 150 S CA 0.295 58.549 58.200 0.090 0.000 0.911 150 S CB -0.012 63.227 63.200 0.065 0.000 0.780 150 S HN 0.530 nan 8.310 nan 0.000 0.514 151 G N 1.082 109.975 108.800 0.156 0.000 2.372 151 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.297 151 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.297 151 G C 0.818 175.820 174.900 0.171 0.000 1.005 151 G CA 0.202 45.406 45.100 0.173 0.000 1.173 151 G HN 1.089 nan 8.290 nan 0.000 0.511 152 A N 0.383 123.355 122.820 0.254 0.000 1.929 152 A HA 0.386 4.706 4.320 -0.001 0.000 0.216 152 A C 2.831 180.631 177.584 0.360 0.000 1.176 152 A CA 2.009 54.151 52.037 0.176 0.000 0.628 152 A CB -0.606 18.403 19.000 0.014 0.000 0.816 152 A HN 1.968 nan 8.150 nan 0.000 0.444 153 A N 0.072 123.215 122.820 0.539 0.000 1.948 153 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 153 A C 1.829 179.503 177.584 0.151 0.000 1.177 153 A CA 2.095 54.295 52.037 0.271 0.000 0.636 153 A CB -0.489 18.484 19.000 -0.045 0.000 0.815 153 A HN 0.551 nan 8.150 nan 0.000 0.449 154 E N -1.630 118.643 120.200 0.122 0.000 2.204 154 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 154 E C 1.785 178.416 176.600 0.051 0.000 0.989 154 E CA 1.222 57.664 56.400 0.069 0.000 0.824 154 E CB -0.303 29.433 29.700 0.060 0.000 0.756 154 E HN 0.901 nan 8.360 nan 0.000 0.477 155 H N -1.025 117.997 119.070 -0.079 0.000 2.363 155 H HA -0.082 4.473 4.556 -0.001 0.000 0.301 155 H C 1.296 176.530 175.328 -0.157 0.000 1.074 155 H CA 1.632 57.565 56.048 -0.191 0.000 1.354 155 H CB -0.059 29.479 29.762 -0.374 0.000 1.397 155 H HN 0.240 nan 8.280 nan 0.000 0.516 156 Y N 0.470 120.803 120.300 0.054 0.000 2.220 156 Y HA -0.092 4.458 4.550 -0.001 0.000 0.291 156 Y C 2.719 178.643 175.900 0.040 0.000 1.129 156 Y CA 1.177 59.312 58.100 0.059 0.000 1.161 156 Y CB -0.088 38.470 38.460 0.163 0.000 0.997 156 Y HN 0.155 nan 8.280 nan 0.000 0.522 157 K N 0.919 121.400 120.400 0.135 0.000 2.074 157 K HA -0.244 4.075 4.320 -0.001 0.000 0.209 157 K C 2.241 178.846 176.600 0.007 0.000 1.048 157 K CA 1.397 57.711 56.287 0.044 0.000 0.926 157 K CB -0.359 32.148 32.500 0.011 0.000 0.713 157 K HN 0.260 nan 8.250 nan 0.000 0.444 158 A N 0.319 123.135 122.820 -0.007 0.000 1.908 158 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 158 A C 2.113 179.691 177.584 -0.011 0.000 1.181 158 A CA 1.629 53.652 52.037 -0.023 0.000 0.627 158 A CB -0.929 18.045 19.000 -0.043 0.000 0.818 158 A HN 0.653 nan 8.150 nan 0.000 0.445 159 Y N 0.340 120.571 120.300 -0.116 0.000 2.184 159 Y HA -0.047 4.502 4.550 -0.001 0.000 0.290 159 Y C 1.879 177.782 175.900 0.004 0.000 1.129 159 Y CA 1.650 59.706 58.100 -0.073 0.000 1.144 159 Y CB -0.424 37.968 38.460 -0.114 0.000 0.995 159 Y HN 0.170 nan 8.280 nan 0.000 0.513 160 L N 0.119 121.208 121.223 -0.223 0.000 2.131 160 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 160 L C 2.301 179.027 176.870 -0.239 0.000 1.092 160 L CA 1.821 56.484 54.840 -0.296 0.000 0.759 160 L CB -0.420 41.619 42.059 -0.034 0.000 0.903 160 L HN 0.276 nan 8.230 nan 0.000 0.435 161 E N -0.742 119.370 120.200 -0.147 0.000 2.230 161 E HA -0.033 4.317 4.350 -0.001 0.000 0.192 161 E C 1.791 178.322 176.600 -0.115 0.000 0.987 161 E CA 0.616 56.952 56.400 -0.107 0.000 0.841 161 E CB 0.157 29.820 29.700 -0.062 0.000 0.783 161 E HN 0.485 nan 8.360 nan 0.000 0.481 162 G N 0.586 109.312 108.800 -0.123 0.000 2.593 162 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.212 162 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.212 162 G C 0.950 175.792 174.900 -0.097 0.000 1.934 162 G CA 0.042 45.092 45.100 -0.083 0.000 0.861 162 G HN 0.010 nan 8.290 nan 0.000 0.629 163 E N -0.058 120.130 120.200 -0.019 0.000 2.065 163 E HA -0.204 4.145 4.350 -0.001 0.000 0.201 163 E C 2.326 178.985 176.600 0.098 0.000 1.016 163 E CA 1.383 57.882 56.400 0.165 0.000 0.818 163 E CB -0.988 28.940 29.700 0.380 0.000 0.749 163 E HN 0.355 nan 8.360 nan 0.000 0.453 164 c N 0.283 118.693 118.600 -0.316 0.000 2.398 164 c HA -0.174 4.395 4.570 -0.001 0.000 0.276 164 c C 2.620 176.638 174.090 -0.119 0.000 1.222 164 c CA 1.123 57.296 56.329 -0.259 0.000 1.746 164 c CB -0.900 41.237 42.510 -0.621 0.000 2.039 164 c HN 0.292 nan 8.230 nan 0.000 0.470 165 V N 1.302 121.085 119.914 -0.218 0.000 2.261 165 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 165 V C 2.461 178.280 176.094 -0.457 0.000 1.047 165 V CA 2.587 64.685 62.300 -0.337 0.000 1.015 165 V CB -0.932 30.702 31.823 -0.314 0.000 0.642 165 V HN 0.634 nan 8.190 nan 0.000 0.446 166 E N -1.011 119.021 120.200 -0.279 0.000 2.051 166 E HA -0.269 4.080 4.350 -0.001 0.000 0.192 166 E C 2.053 178.457 176.600 -0.327 0.000 0.991 166 E CA 1.855 58.092 56.400 -0.272 0.000 0.799 166 E CB -0.324 29.204 29.700 -0.286 0.000 0.748 166 E HN 0.712 nan 8.360 nan 0.000 0.449 167 W N 0.957 122.112 121.300 -0.242 0.000 2.402 167 W HA -0.091 4.568 4.660 -0.001 0.000 0.286 167 W C 2.227 178.346 176.519 -0.666 0.000 1.221 167 W CA 0.211 57.287 57.345 -0.449 0.000 1.257 167 W CB -0.246 29.047 29.460 -0.277 0.000 1.120 167 W HN 0.116 nan 8.180 nan 0.000 0.551 168 L N -0.395 120.746 121.223 -0.136 0.000 2.056 168 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 168 L C 2.212 178.952 176.870 -0.217 0.000 1.078 168 L CA 2.141 56.913 54.840 -0.114 0.000 0.749 168 L CB -1.111 40.884 42.059 -0.106 0.000 0.901 168 L HN 0.095 nan 8.230 nan 0.000 0.433 169 H N -0.899 118.015 119.070 -0.261 0.000 2.319 169 H HA -0.234 4.322 4.556 -0.001 0.000 0.297 169 H C 2.368 177.590 175.328 -0.177 0.000 1.097 169 H CA 1.524 57.436 56.048 -0.227 0.000 1.285 169 H CB 0.016 29.767 29.762 -0.017 0.000 1.368 169 H HN 0.319 nan 8.280 nan 0.000 0.495 170 R N 0.366 120.783 120.500 -0.138 0.000 2.070 170 R HA -0.190 4.149 4.340 -0.001 0.000 0.233 170 R C 1.782 178.055 176.300 -0.045 0.000 1.137 170 R CA 1.728 57.727 56.100 -0.168 0.000 0.945 170 R CB -0.251 29.834 30.300 -0.359 0.000 0.845 170 R HN 0.293 nan 8.270 nan 0.000 0.430 171 Y N 0.518 120.853 120.300 0.058 0.000 2.224 171 Y HA -0.186 4.363 4.550 -0.001 0.000 0.289 171 Y C 2.115 177.840 175.900 -0.291 0.000 1.146 171 Y CA 0.545 58.658 58.100 0.022 0.000 1.182 171 Y CB -0.698 37.776 38.460 0.023 0.000 0.983 171 Y HN 0.090 nan 8.280 nan 0.000 0.524 172 L N 0.873 121.986 121.223 -0.183 0.000 2.012 172 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 172 L C 2.298 179.051 176.870 -0.194 0.000 1.073 172 L CA 1.975 56.599 54.840 -0.360 0.000 0.748 172 L CB -1.126 40.511 42.059 -0.703 0.000 0.891 172 L HN 0.349 nan 8.230 nan 0.000 0.431 173 K N -1.783 118.601 120.400 -0.026 0.000 2.217 173 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 173 K C 1.551 178.131 176.600 -0.032 0.000 1.051 173 K CA 1.189 57.495 56.287 0.031 0.000 0.952 173 K CB -0.363 32.188 32.500 0.085 0.000 0.736 173 K HN 0.250 nan 8.250 nan 0.000 0.453 174 N N 1.334 120.013 118.700 -0.036 0.000 2.354 174 N HA -0.019 4.721 4.740 -0.001 0.000 0.179 174 N C 0.996 176.388 175.510 -0.197 0.000 1.021 174 N CA 1.056 54.119 53.050 0.021 0.000 0.887 174 N CB -0.161 38.479 38.487 0.256 0.000 0.974 174 N HN 0.354 nan 8.380 nan 0.000 0.437 181 R N 2.211 122.798 120.500 0.146 0.000 2.357 181 R HA 0.711 5.050 4.340 -0.001 0.000 0.296 181 R C 0.155 176.605 176.300 0.250 0.000 1.052 181 R CA 0.182 56.379 56.100 0.161 0.000 0.988 181 R CB 0.679 31.057 30.300 0.130 0.000 1.025 181 R HN 0.244 nan 8.270 nan 0.000 0.469 182 T N -1.971 112.719 114.554 0.226 0.000 2.924 182 T HA 0.465 4.814 4.350 -0.001 0.000 0.291 182 T C -0.591 174.272 174.700 0.271 0.000 1.045 182 T CA -0.961 61.317 62.100 0.297 0.000 1.015 182 T CB 2.211 71.219 68.868 0.233 0.000 1.103 182 T HN 0.279 nan 8.240 nan 0.000 0.496 183 D N 2.386 122.978 120.400 0.319 0.000 2.462 183 D HA 0.332 4.972 4.640 -0.001 0.000 0.245 183 D C 0.085 176.477 176.300 0.155 0.000 1.122 183 D CA -0.278 53.851 54.000 0.216 0.000 0.864 183 D CB 1.799 42.727 40.800 0.213 0.000 1.098 183 D HN 0.772 nan 8.370 nan 0.000 0.541 184 S N 2.525 118.294 115.700 0.115 0.000 2.568 184 S HA 0.244 4.714 4.470 -0.001 0.000 0.282 184 S C -2.254 172.361 174.600 0.024 0.000 1.338 184 S CA -1.037 57.192 58.200 0.049 0.000 1.045 184 S CB 0.581 63.821 63.200 0.067 0.000 0.873 184 S HN 0.239 nan 8.310 nan 0.000 0.516 185 P HA 0.219 nan 4.420 nan 0.000 0.271 185 P C -0.944 176.406 177.300 0.084 0.000 1.216 185 P CA -0.373 62.769 63.100 0.071 0.000 0.771 185 P CB 0.352 31.993 31.700 -0.098 0.000 0.864 186 K N 1.923 122.407 120.400 0.141 0.000 2.258 186 K HA 0.614 4.934 4.320 -0.001 0.000 0.284 186 K C 0.089 176.792 176.600 0.171 0.000 1.051 186 K CA -0.463 55.902 56.287 0.130 0.000 0.923 186 K CB 1.059 33.637 32.500 0.130 0.000 1.046 186 K HN 0.469 nan 8.250 nan 0.000 0.474 187 A N 3.181 126.084 122.820 0.139 0.000 2.380 187 A HA 0.654 4.973 4.320 -0.001 0.000 0.315 187 A C -1.040 176.664 177.584 0.200 0.000 1.101 187 A CA -0.649 51.471 52.037 0.139 0.000 0.771 187 A CB 0.840 19.868 19.000 0.046 0.000 1.287 187 A HN 0.948 nan 8.150 nan 0.000 0.436 188 H N -1.237 117.950 119.070 0.194 0.000 2.948 188 H HA 0.752 5.307 4.556 -0.001 0.000 0.315 188 H C -2.160 173.363 175.328 0.326 0.000 1.360 188 H CA -0.687 55.475 56.048 0.190 0.000 1.125 188 H CB 1.055 30.893 29.762 0.127 0.000 1.844 188 H HN 1.135 nan 8.280 nan 0.000 0.529 189 V N 1.110 121.259 119.914 0.391 0.000 2.841 189 V HA 0.556 4.675 4.120 -0.001 0.000 0.310 189 V C -0.659 175.767 176.094 0.553 0.000 1.090 189 V CA 0.155 62.731 62.300 0.460 0.000 0.930 189 V CB 1.914 34.031 31.823 0.489 0.000 1.014 189 V HN 1.205 nan 8.190 nan 0.000 0.425 190 T N 2.123 116.937 114.554 0.433 0.000 2.797 190 T HA 0.517 4.866 4.350 -0.001 0.000 0.279 190 T C -0.541 173.978 174.700 -0.303 0.000 0.991 190 T CA -0.362 61.824 62.100 0.143 0.000 0.979 190 T CB 0.830 69.786 68.868 0.146 0.000 0.943 190 T HN 0.858 nan 8.240 nan 0.000 0.444 191 H N 2.088 120.863 119.070 -0.492 0.000 2.878 191 H HA 0.304 4.859 4.556 -0.001 0.000 0.290 191 H C -0.385 174.587 175.328 -0.594 0.000 1.065 191 H CA 0.204 55.859 56.048 -0.655 0.000 1.477 191 H CB 0.025 29.315 29.762 -0.788 0.000 1.484 191 H HN 0.787 nan 8.280 nan 0.000 0.504 192 H N 5.705 124.587 119.070 -0.313 0.000 2.716 192 H HA 0.214 4.769 4.556 -0.001 0.000 0.260 192 H C -2.322 172.859 175.328 -0.246 0.000 1.280 192 H CA -2.359 53.567 56.048 -0.204 0.000 1.506 192 H CB 0.637 30.316 29.762 -0.138 0.000 1.514 192 H HN 0.613 nan 8.280 nan 0.000 0.502 193 P HA -0.132 nan 4.420 nan 0.000 0.260 193 P C -0.091 177.158 177.300 -0.084 0.000 1.147 193 P CA 0.912 63.942 63.100 -0.116 0.000 0.758 193 P CB 0.700 32.367 31.700 -0.055 0.000 0.744 194 R N 1.791 122.231 120.500 -0.100 0.000 2.869 194 R HA 0.396 4.735 4.340 -0.001 0.000 0.263 194 R C 1.462 177.721 176.300 -0.068 0.000 1.066 194 R CA -0.758 55.294 56.100 -0.079 0.000 0.960 194 R CB 0.998 31.245 30.300 -0.089 0.000 1.221 194 R HN 0.256 nan 8.270 nan 0.000 0.474 195 S N 1.054 116.722 115.700 -0.054 0.000 2.433 195 S HA -0.226 4.243 4.470 -0.001 0.000 0.283 195 S C 0.472 175.045 174.600 -0.045 0.000 1.059 195 S CA 1.727 59.901 58.200 -0.043 0.000 1.483 195 S CB -0.238 62.940 63.200 -0.037 0.000 1.307 195 S HN 0.319 nan 8.310 nan 0.000 0.447 196 K N 1.908 122.280 120.400 -0.047 0.000 2.449 196 K HA 0.350 4.669 4.320 -0.001 0.000 0.237 196 K C 0.729 177.298 176.600 -0.052 0.000 1.265 196 K CA 0.281 56.542 56.287 -0.042 0.000 1.193 196 K CB -0.906 31.571 32.500 -0.038 0.000 1.515 196 K HN 0.583 nan 8.250 nan 0.000 0.259 197 G N 1.521 110.290 108.800 -0.051 0.000 2.416 197 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.301 197 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.301 197 G C -0.407 174.442 174.900 -0.086 0.000 0.985 197 G CA 0.198 45.263 45.100 -0.057 0.000 0.934 197 G HN 0.515 nan 8.290 nan 0.000 0.513 198 E N -0.196 119.939 120.200 -0.107 0.000 2.402 198 E HA 0.339 4.689 4.350 -0.001 0.000 0.244 198 E C 1.037 177.521 176.600 -0.193 0.000 0.945 198 E CA -0.545 55.768 56.400 -0.146 0.000 0.774 198 E CB 1.641 31.270 29.700 -0.118 0.000 1.296 198 E HN 0.331 nan 8.360 nan 0.000 0.414 199 V N 1.111 120.859 119.914 -0.276 0.000 4.096 199 V HA 0.123 4.243 4.120 -0.001 0.000 0.290 199 V C 0.625 176.536 176.094 -0.305 0.000 1.025 199 V CA -0.044 62.039 62.300 -0.361 0.000 1.064 199 V CB 0.099 31.549 31.823 -0.622 0.000 1.187 199 V HN 0.524 nan 8.190 nan 0.000 0.462 200 T N 1.249 115.614 114.554 -0.315 0.000 3.031 200 T HA 0.522 4.871 4.350 -0.001 0.000 0.305 200 T C -0.735 173.780 174.700 -0.308 0.000 0.985 200 T CA -0.413 61.533 62.100 -0.256 0.000 1.008 200 T CB 0.657 69.452 68.868 -0.121 0.000 1.005 200 T HN 0.587 nan 8.240 nan 0.000 0.444 201 L N 3.769 124.756 121.223 -0.394 0.000 2.276 201 L HA 0.622 4.961 4.340 -0.001 0.000 0.286 201 L C 0.303 177.122 176.870 -0.085 0.000 1.061 201 L CA -0.738 53.900 54.840 -0.336 0.000 0.807 201 L CB 1.116 42.785 42.059 -0.651 0.000 1.177 201 L HN 0.396 nan 8.230 nan 0.000 0.429 202 R N 2.629 123.196 120.500 0.112 0.000 2.439 202 R HA 0.392 4.731 4.340 -0.001 0.000 0.310 202 R C -1.251 175.217 176.300 0.281 0.000 0.955 202 R CA -0.264 55.916 56.100 0.133 0.000 0.853 202 R CB 1.458 31.720 30.300 -0.064 0.000 1.171 202 R HN 0.686 nan 8.270 nan 0.000 0.449 203 c N 6.345 125.136 118.600 0.319 0.000 2.295 203 c HA 0.631 5.200 4.570 -0.001 0.000 0.331 203 c C -1.158 172.915 174.090 -0.028 0.000 1.280 203 c CA -0.549 55.876 56.329 0.161 0.000 1.746 203 c CB -0.498 41.954 42.510 -0.097 0.000 2.328 203 c HN 0.909 nan 8.230 nan 0.000 0.521 204 W N 3.988 125.260 121.300 -0.047 0.000 2.666 204 W HA 0.655 5.314 4.660 -0.001 0.000 0.334 204 W C -0.146 176.366 176.519 -0.011 0.000 1.051 204 W CA -0.360 56.972 57.345 -0.022 0.000 1.224 204 W CB 1.659 30.909 29.460 -0.351 0.000 1.405 204 W HN 0.911 nan 8.180 nan 0.000 0.513 205 A N 3.883 126.929 122.820 0.376 0.000 2.374 205 A HA 0.907 5.226 4.320 -0.001 0.000 0.305 205 A C -1.503 176.426 177.584 0.575 0.000 1.053 205 A CA -0.598 51.645 52.037 0.344 0.000 0.726 205 A CB 0.829 19.895 19.000 0.111 0.000 1.229 205 A HN 0.680 nan 8.150 nan 0.000 0.431 206 L N 1.046 122.554 121.223 0.474 0.000 2.333 206 L HA 0.726 5.066 4.340 -0.001 0.000 0.263 206 L C 1.219 178.248 176.870 0.265 0.000 1.014 206 L CA -0.305 54.752 54.840 0.363 0.000 0.820 206 L CB 2.058 44.286 42.059 0.281 0.000 1.352 206 L HN 1.302 nan 8.230 nan 0.000 0.421 207 G N 1.348 110.195 108.800 0.079 0.000 2.203 207 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.263 207 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.263 207 G C -0.221 174.732 174.900 0.089 0.000 1.012 207 G CA 0.737 45.863 45.100 0.044 0.000 0.749 207 G HN 0.537 nan 8.290 nan 0.000 0.512 208 F N -1.486 118.520 119.950 0.094 0.000 2.403 208 F HA 0.846 5.373 4.527 -0.001 0.000 0.326 208 F C -0.185 175.769 175.800 0.256 0.000 1.081 208 F CA -2.584 55.415 58.000 -0.001 0.000 1.041 208 F CB 1.109 39.907 39.000 -0.338 0.000 1.234 208 F HN 0.165 nan 8.300 nan 0.000 0.503 209 Y N 2.353 122.847 120.300 0.323 0.000 2.442 209 Y HA 0.511 5.061 4.550 -0.001 0.000 0.330 209 Y C -2.993 173.185 175.900 0.464 0.000 1.100 209 Y CA -2.663 55.673 58.100 0.392 0.000 1.034 209 Y CB 2.134 40.754 38.460 0.266 0.000 1.285 209 Y HN 0.442 nan 8.280 nan 0.000 0.440 210 P HA 0.231 nan 4.420 nan 0.000 0.282 210 P C -0.080 177.174 177.300 -0.077 0.000 1.286 210 P CA 0.648 63.287 63.100 -0.769 0.000 0.777 210 P CB 0.709 32.057 31.700 -0.587 0.000 1.184 211 A N -0.851 121.729 122.820 -0.401 0.000 2.014 211 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 211 A C 0.229 177.796 177.584 -0.028 0.000 1.163 211 A CA 1.043 52.779 52.037 -0.502 0.000 0.652 211 A CB -1.562 16.738 19.000 -1.167 0.000 0.808 211 A HN 0.571 nan 8.150 nan 0.000 0.449 212 D N -0.635 119.703 120.400 -0.104 0.000 2.487 212 D HA 0.443 5.082 4.640 -0.001 0.000 0.243 212 D C -0.363 175.910 176.300 -0.045 0.000 1.154 212 D CA 0.931 54.869 54.000 -0.103 0.000 0.876 212 D CB 0.768 41.463 40.800 -0.175 0.000 1.161 212 D HN 0.379 nan 8.370 nan 0.000 0.478 213 I N 0.740 121.270 120.570 -0.066 0.000 2.897 213 I HA 0.282 4.451 4.170 -0.001 0.000 0.299 213 I C -1.451 174.612 176.117 -0.090 0.000 1.527 213 I CA -0.307 60.933 61.300 -0.100 0.000 0.979 213 I CB 2.163 39.943 38.000 -0.368 0.000 1.360 213 I HN 0.262 nan 8.210 nan 0.000 0.495 214 T N 6.201 120.727 114.554 -0.046 0.000 2.916 214 T HA 0.634 4.983 4.350 -0.001 0.000 0.298 214 T C -1.109 173.617 174.700 0.043 0.000 1.031 214 T CA -0.485 61.590 62.100 -0.042 0.000 0.993 214 T CB 1.602 70.382 68.868 -0.145 0.000 1.045 214 T HN 0.314 nan 8.240 nan 0.000 0.454 215 L N 3.133 124.346 121.223 -0.016 0.000 2.385 215 L HA 0.788 5.127 4.340 -0.001 0.000 0.273 215 L C 0.204 177.048 176.870 -0.043 0.000 0.990 215 L CA -0.889 53.928 54.840 -0.037 0.000 0.821 215 L CB 2.266 44.267 42.059 -0.097 0.000 1.279 215 L HN 0.809 nan 8.230 nan 0.000 0.412 216 T N -2.498 112.019 114.554 -0.062 0.000 2.906 216 T HA 0.592 4.941 4.350 -0.001 0.000 0.295 216 T C -1.349 173.259 174.700 -0.152 0.000 1.075 216 T CA -0.707 61.379 62.100 -0.025 0.000 1.005 216 T CB 1.561 70.468 68.868 0.065 0.000 1.136 216 T HN 0.420 nan 8.240 nan 0.000 0.498 217 W N 0.758 122.113 121.300 0.092 0.000 2.573 217 W HA 0.593 5.252 4.660 -0.001 0.000 0.326 217 W C 0.027 176.598 176.519 0.088 0.000 1.049 217 W CA -0.627 56.784 57.345 0.111 0.000 1.220 217 W CB 2.005 31.546 29.460 0.135 0.000 1.373 217 W HN 0.614 nan 8.180 nan 0.000 0.507 218 Q N 3.009 123.052 119.800 0.405 0.000 2.309 218 Q HA 0.296 4.635 4.340 -0.001 0.000 0.270 218 Q C -1.125 174.907 176.000 0.054 0.000 1.023 218 Q CA -1.147 54.770 55.803 0.189 0.000 0.758 218 Q CB 1.974 30.780 28.738 0.113 0.000 1.247 218 Q HN 0.314 nan 8.270 nan 0.000 0.455 219 L N 4.312 125.478 121.223 -0.094 0.000 2.302 219 L HA 0.295 4.635 4.340 -0.001 0.000 0.285 219 L C -0.481 176.291 176.870 -0.164 0.000 1.090 219 L CA 0.464 55.102 54.840 -0.337 0.000 0.866 219 L CB -0.422 41.396 42.059 -0.402 0.000 1.244 219 L HN 0.781 nan 8.230 nan 0.000 0.435 220 N N 3.883 122.506 118.700 -0.129 0.000 2.771 220 N HA -0.148 4.592 4.740 -0.001 0.000 0.249 220 N C 0.996 176.489 175.510 -0.028 0.000 1.069 220 N CA 1.318 54.329 53.050 -0.065 0.000 0.688 220 N CB -1.023 37.422 38.487 -0.070 0.000 0.928 220 N HN 1.205 nan 8.380 nan 0.000 0.551 221 G N -0.618 108.177 108.800 -0.009 0.000 2.435 221 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.245 221 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.245 221 G C 0.072 174.980 174.900 0.013 0.000 1.073 221 G CA 0.906 46.010 45.100 0.008 0.000 0.638 221 G HN 0.848 nan 8.290 nan 0.000 0.521 222 E N 1.393 121.593 120.200 0.001 0.000 2.398 222 E HA 0.421 4.770 4.350 -0.001 0.000 0.263 222 E C 0.129 176.747 176.600 0.031 0.000 1.046 222 E CA 0.005 56.411 56.400 0.010 0.000 0.908 222 E CB 0.319 30.018 29.700 -0.001 0.000 0.963 222 E HN 0.431 nan 8.360 nan 0.000 0.431 223 E N 4.168 124.392 120.200 0.040 0.000 2.081 223 E HA 0.160 4.509 4.350 -0.001 0.000 0.281 223 E C -0.928 175.717 176.600 0.075 0.000 0.986 223 E CA -0.694 55.745 56.400 0.065 0.000 0.796 223 E CB 0.499 30.227 29.700 0.047 0.000 1.085 223 E HN 0.451 nan 8.360 nan 0.000 0.398 224 L N 5.224 126.518 121.223 0.119 0.000 2.391 224 L HA 0.117 4.457 4.340 -0.001 0.000 0.249 224 L C 0.719 177.667 176.870 0.129 0.000 1.308 224 L CA 0.479 55.392 54.840 0.123 0.000 1.209 224 L CB -0.020 42.136 42.059 0.161 0.000 1.401 224 L HN 0.580 nan 8.230 nan 0.000 0.416 225 T N -0.903 113.702 114.554 0.085 0.000 3.317 225 T HA 0.006 4.355 4.350 -0.001 0.000 0.250 225 T C 0.721 175.455 174.700 0.056 0.000 1.106 225 T CA 0.102 62.243 62.100 0.068 0.000 0.986 225 T CB -0.452 68.436 68.868 0.034 0.000 1.010 225 T HN 0.300 nan 8.240 nan 0.000 0.560 226 Q N 2.024 121.863 119.800 0.064 0.000 2.462 226 Q HA 0.314 4.653 4.340 -0.001 0.000 0.247 226 Q C -0.792 175.235 176.000 0.046 0.000 1.044 226 Q CA -0.204 55.626 55.803 0.046 0.000 0.803 226 Q CB -0.118 28.645 28.738 0.041 0.000 1.190 226 Q HN 0.105 nan 8.270 nan 0.000 0.507 227 D N 1.917 122.340 120.400 0.038 0.000 2.775 227 D HA -0.186 4.454 4.640 -0.001 0.000 0.235 227 D C -0.676 175.649 176.300 0.041 0.000 1.120 227 D CA 1.489 55.509 54.000 0.033 0.000 0.708 227 D CB -0.944 39.869 40.800 0.022 0.000 1.084 227 D HN 0.770 nan 8.370 nan 0.000 0.434 228 M N -1.996 117.643 119.600 0.066 0.000 2.494 228 M HA 0.613 5.092 4.480 -0.001 0.000 0.300 228 M C 0.104 176.460 176.300 0.094 0.000 1.189 228 M CA -0.384 54.972 55.300 0.094 0.000 0.982 228 M CB 1.666 34.371 32.600 0.175 0.000 1.534 228 M HN -0.068 nan 8.290 nan 0.000 0.488 229 E N 0.931 121.215 120.200 0.141 0.000 2.195 229 E HA 0.594 4.943 4.350 -0.001 0.000 0.271 229 E C -1.974 174.641 176.600 0.026 0.000 0.923 229 E CA -0.774 55.693 56.400 0.113 0.000 0.790 229 E CB 2.099 31.907 29.700 0.180 0.000 1.155 229 E HN 0.670 nan 8.360 nan 0.000 0.402 230 L N 2.882 124.013 121.223 -0.152 0.000 2.322 230 L HA 0.482 4.822 4.340 -0.001 0.000 0.269 230 L C -0.769 175.746 176.870 -0.591 0.000 1.012 230 L CA -0.806 53.835 54.840 -0.333 0.000 0.815 230 L CB 1.978 43.927 42.059 -0.184 0.000 1.295 230 L HN 0.377 nan 8.230 nan 0.000 0.438 231 V N -1.311 118.137 119.914 -0.777 0.000 2.769 231 V HA 0.540 4.659 4.120 -0.001 0.000 0.312 231 V C -0.209 175.702 176.094 -0.305 0.000 1.061 231 V CA -0.987 60.973 62.300 -0.566 0.000 0.931 231 V CB 1.558 32.942 31.823 -0.732 0.000 1.010 231 V HN 0.800 nan 8.190 nan 0.000 0.433 232 E N 2.001 122.100 120.200 -0.169 0.000 2.502 232 E HA 0.023 4.373 4.350 -0.001 0.000 0.261 232 E C 0.007 176.585 176.600 -0.036 0.000 0.974 232 E CA 0.018 56.371 56.400 -0.078 0.000 0.936 232 E CB 0.504 30.183 29.700 -0.035 0.000 0.926 232 E HN 0.875 nan 8.360 nan 0.000 0.459 233 T N 4.986 119.551 114.554 0.019 0.000 2.934 233 T HA 0.057 4.407 4.350 -0.001 0.000 0.306 233 T C -0.028 174.793 174.700 0.201 0.000 1.042 233 T CA 0.271 62.447 62.100 0.126 0.000 1.145 233 T CB 0.136 69.081 68.868 0.129 0.000 0.982 233 T HN 0.459 nan 8.240 nan 0.000 0.544 234 R N 3.309 123.974 120.500 0.275 0.000 2.750 234 R HA 0.623 4.962 4.340 -0.001 0.000 0.281 234 R C -3.142 173.295 176.300 0.229 0.000 0.972 234 R CA -2.465 53.782 56.100 0.246 0.000 0.912 234 R CB 1.195 31.582 30.300 0.145 0.000 1.187 234 R HN 0.262 nan 8.270 nan 0.000 0.464 235 P HA 0.058 nan 4.420 nan 0.000 0.276 235 P C -0.145 176.995 177.300 -0.267 0.000 1.230 235 P CA -0.228 62.579 63.100 -0.488 0.000 0.776 235 P CB 1.672 33.132 31.700 -0.400 0.000 0.888 236 A N 3.026 125.652 122.820 -0.325 0.000 2.067 236 A HA 0.250 4.570 4.320 -0.001 0.000 0.217 236 A C 1.726 179.229 177.584 -0.136 0.000 1.156 236 A CA 1.621 53.560 52.037 -0.163 0.000 0.683 236 A CB -1.271 17.638 19.000 -0.152 0.000 0.808 236 A HN 0.697 nan 8.150 nan 0.000 0.455 237 G N 0.130 108.817 108.800 -0.188 0.000 2.279 237 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.223 237 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.223 237 G C 0.478 175.302 174.900 -0.127 0.000 1.015 237 G CA 0.781 45.802 45.100 -0.131 0.000 0.621 237 G HN 0.855 nan 8.290 nan 0.000 0.506 238 D N 0.643 120.962 120.400 -0.136 0.000 2.370 238 D HA 0.447 5.087 4.640 -0.001 0.000 0.230 238 D C 1.739 177.959 176.300 -0.134 0.000 1.143 238 D CA 0.757 54.690 54.000 -0.110 0.000 0.834 238 D CB -0.311 40.439 40.800 -0.083 0.000 0.944 238 D HN 1.665 nan 8.370 nan 0.000 0.504 239 G N -0.174 108.513 108.800 -0.188 0.000 2.284 239 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.230 239 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.230 239 G C 0.673 175.453 174.900 -0.200 0.000 1.021 239 G CA 0.494 45.474 45.100 -0.201 0.000 0.619 239 G HN 0.819 nan 8.290 nan 0.000 0.510 240 T N -1.695 112.741 114.554 -0.197 0.000 2.888 240 T HA 0.796 5.145 4.350 -0.001 0.000 0.283 240 T C -0.063 174.382 174.700 -0.426 0.000 1.013 240 T CA -0.353 61.672 62.100 -0.125 0.000 0.938 240 T CB 1.994 70.819 68.868 -0.071 0.000 1.298 240 T HN 0.557 nan 8.240 nan 0.000 0.580 241 F N -0.487 119.200 119.950 -0.439 0.000 2.664 241 F HA 0.573 5.100 4.527 -0.001 0.000 0.317 241 F C -0.421 174.896 175.800 -0.805 0.000 1.108 241 F CA -0.912 56.753 58.000 -0.558 0.000 0.957 241 F CB 2.448 41.087 39.000 -0.601 0.000 1.365 241 F HN 0.720 nan 8.300 nan 0.000 0.475 242 Q N 0.936 120.683 119.800 -0.088 0.000 2.501 242 Q HA 0.698 5.037 4.340 -0.001 0.000 0.288 242 Q C -1.711 174.554 176.000 0.443 0.000 1.051 242 Q CA -1.376 54.562 55.803 0.226 0.000 0.788 242 Q CB 3.792 32.705 28.738 0.290 0.000 1.469 242 Q HN 0.529 nan 8.270 nan 0.000 0.416 243 K N 0.776 121.479 120.400 0.504 0.000 2.575 243 K HA 0.557 4.877 4.320 -0.001 0.000 0.279 243 K C -1.983 174.709 176.600 0.153 0.000 0.969 243 K CA -0.644 55.778 56.287 0.225 0.000 0.868 243 K CB 2.054 34.673 32.500 0.198 0.000 1.457 243 K HN 0.787 nan 8.250 nan 0.000 0.426 244 W N 0.564 121.785 121.300 -0.131 0.000 3.075 244 W HA 0.825 5.484 4.660 -0.001 0.000 0.334 244 W C -2.065 174.334 176.519 -0.201 0.000 1.243 244 W CA -1.061 56.072 57.345 -0.353 0.000 1.170 244 W CB 1.343 30.177 29.460 -1.043 0.000 1.452 244 W HN 0.714 nan 8.180 nan 0.000 0.572 245 A N 2.131 125.164 122.820 0.355 0.000 2.459 245 A HA 0.644 4.963 4.320 -0.001 0.000 0.296 245 A C -0.910 177.068 177.584 0.657 0.000 1.039 245 A CA -0.404 51.863 52.037 0.383 0.000 0.698 245 A CB 1.445 20.552 19.000 0.178 0.000 1.261 245 A HN 0.966 nan 8.150 nan 0.000 0.405 246 S N 0.875 116.917 115.700 0.570 0.000 2.532 246 S HA 0.864 5.333 4.470 -0.001 0.000 0.301 246 S C -0.276 174.342 174.600 0.030 0.000 1.083 246 S CA -0.171 58.211 58.200 0.304 0.000 1.025 246 S CB 1.356 64.665 63.200 0.182 0.000 1.056 246 S HN 2.007 nan 8.310 nan 0.000 0.494 247 V N -0.300 119.379 119.914 -0.392 0.000 2.914 247 V HA 0.866 4.985 4.120 -0.001 0.000 0.314 247 V C -0.587 175.262 176.094 -0.408 0.000 1.084 247 V CA -1.038 61.015 62.300 -0.411 0.000 0.963 247 V CB 1.381 32.845 31.823 -0.600 0.000 1.025 247 V HN 0.845 nan 8.190 nan 0.000 0.432 248 V N 3.473 123.221 119.914 -0.278 0.000 2.370 248 V HA 0.833 4.952 4.120 -0.001 0.000 0.279 248 V C 0.248 176.157 176.094 -0.309 0.000 1.029 248 V CA -0.096 62.044 62.300 -0.267 0.000 0.870 248 V CB 0.671 32.399 31.823 -0.158 0.000 0.984 248 V HN 1.291 nan 8.190 nan 0.000 0.451 249 V N 2.272 121.941 119.914 -0.408 0.000 3.202 249 V HA 0.793 4.912 4.120 -0.001 0.000 0.306 249 V C -2.934 172.962 176.094 -0.331 0.000 1.283 249 V CA -2.534 59.491 62.300 -0.458 0.000 1.065 249 V CB 2.588 33.779 31.823 -1.054 0.000 1.079 249 V HN 0.621 nan 8.190 nan 0.000 0.448 250 P HA 0.286 nan 4.420 nan 0.000 0.282 250 P C -0.495 176.718 177.300 -0.145 0.000 1.262 250 P CA -0.136 62.884 63.100 -0.134 0.000 0.773 250 P CB 1.067 32.739 31.700 -0.046 0.000 0.879 251 L N 1.397 122.534 121.223 -0.144 0.000 2.466 251 L HA 0.563 4.902 4.340 -0.001 0.000 0.257 251 L C 1.168 178.025 176.870 -0.021 0.000 1.189 251 L CA 0.647 55.416 54.840 -0.118 0.000 0.813 251 L CB -1.049 40.913 42.059 -0.162 0.000 1.118 251 L HN 0.770 nan 8.230 nan 0.000 0.471 252 G N 1.928 110.752 108.800 0.039 0.000 2.454 252 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.225 252 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.225 252 G C 0.703 175.665 174.900 0.102 0.000 1.138 252 G CA 0.330 45.475 45.100 0.076 0.000 0.667 252 G HN 0.670 nan 8.290 nan 0.000 0.512 253 K N 1.135 121.586 120.400 0.086 0.000 3.016 253 K HA 0.399 4.718 4.320 -0.001 0.000 0.226 253 K C 0.507 177.224 176.600 0.195 0.000 1.245 253 K CA -0.105 56.264 56.287 0.137 0.000 1.174 253 K CB 0.608 33.189 32.500 0.135 0.000 1.572 253 K HN 0.414 nan 8.250 nan 0.000 0.462 254 E N 0.113 120.441 120.200 0.214 0.000 2.400 254 E HA -0.076 4.273 4.350 -0.001 0.000 0.195 254 E C 1.113 177.922 176.600 0.348 0.000 1.012 254 E CA 0.465 57.025 56.400 0.267 0.000 0.875 254 E CB 0.399 30.327 29.700 0.380 0.000 0.859 254 E HN 0.261 nan 8.360 nan 0.000 0.498 255 Q N 0.346 120.315 119.800 0.281 0.000 2.230 255 Q HA -0.042 4.298 4.340 -0.001 0.000 0.202 255 Q C 1.347 177.481 176.000 0.222 0.000 0.963 255 Q CA 0.848 56.786 55.803 0.226 0.000 0.866 255 Q CB -0.107 28.722 28.738 0.153 0.000 0.931 255 Q HN 0.130 nan 8.270 nan 0.000 0.452 256 N N -0.469 118.383 118.700 0.253 0.000 2.348 256 N HA -0.110 4.629 4.740 -0.001 0.000 0.185 256 N C -0.587 174.929 175.510 0.010 0.000 1.019 256 N CA 0.907 54.040 53.050 0.138 0.000 0.880 256 N CB 0.053 38.635 38.487 0.159 0.000 0.965 256 N HN 0.279 nan 8.380 nan 0.000 0.437 257 Y N -1.123 119.269 120.300 0.153 0.000 2.409 257 Y HA 0.466 5.015 4.550 -0.001 0.000 0.339 257 Y C 0.598 176.727 175.900 0.381 0.000 1.033 257 Y CA -0.916 57.324 58.100 0.232 0.000 1.094 257 Y CB 1.987 40.515 38.460 0.114 0.000 1.210 257 Y HN -0.319 nan 8.280 nan 0.000 0.456 258 T N 1.730 116.635 114.554 0.585 0.000 2.993 258 T HA 0.444 4.793 4.350 -0.001 0.000 0.312 258 T C -1.539 173.237 174.700 0.127 0.000 1.115 258 T CA -0.556 61.769 62.100 0.375 0.000 1.027 258 T CB 0.707 69.677 68.868 0.170 0.000 1.116 258 T HN 0.872 nan 8.240 nan 0.000 0.464 259 c N 5.098 123.511 118.600 -0.312 0.000 2.376 259 c HA 0.856 5.426 4.570 -0.001 0.000 0.335 259 c C -0.182 173.683 174.090 -0.375 0.000 1.229 259 c CA -0.482 55.358 56.329 -0.814 0.000 1.867 259 c CB -0.043 41.681 42.510 -1.310 0.000 2.319 259 c HN 1.051 nan 8.230 nan 0.000 0.515 260 R N 3.537 123.852 120.500 -0.309 0.000 2.670 260 R HA 0.761 5.101 4.340 -0.001 0.000 0.289 260 R C -1.555 174.607 176.300 -0.230 0.000 0.965 260 R CA -0.608 55.344 56.100 -0.247 0.000 0.899 260 R CB 2.259 32.447 30.300 -0.186 0.000 1.173 260 R HN 0.605 nan 8.270 nan 0.000 0.456 261 V N 3.494 123.210 119.914 -0.330 0.000 2.444 261 V HA 0.388 4.507 4.120 -0.001 0.000 0.294 261 V C -1.309 174.601 176.094 -0.307 0.000 1.022 261 V CA -0.905 61.267 62.300 -0.213 0.000 0.850 261 V CB 1.277 32.995 31.823 -0.175 0.000 0.992 261 V HN 0.607 nan 8.190 nan 0.000 0.426 262 Y N 3.575 123.816 120.300 -0.098 0.000 2.328 262 Y HA 0.693 5.242 4.550 -0.001 0.000 0.337 262 Y C 0.147 176.028 175.900 -0.032 0.000 0.966 262 Y CA -0.516 57.546 58.100 -0.064 0.000 1.136 262 Y CB 1.235 39.648 38.460 -0.077 0.000 1.170 262 Y HN 0.671 nan 8.280 nan 0.000 0.470 263 H N 2.478 121.543 119.070 -0.007 0.000 3.087 263 H HA 0.168 4.723 4.556 -0.001 0.000 0.348 263 H C 0.332 175.648 175.328 -0.020 0.000 1.092 263 H CA -0.408 55.610 56.048 -0.050 0.000 1.285 263 H CB 1.664 31.360 29.762 -0.109 0.000 1.875 263 H HN 0.872 nan 8.280 nan 0.000 0.512 264 E N 2.601 122.575 120.200 -0.377 0.000 2.196 264 E HA -0.246 4.103 4.350 -0.001 0.000 0.222 264 E C 1.507 178.106 176.600 -0.003 0.000 1.072 264 E CA 2.113 58.392 56.400 -0.203 0.000 0.902 264 E CB -0.092 29.430 29.700 -0.298 0.000 0.780 264 E HN 0.734 nan 8.360 nan 0.000 0.467 265 G N -0.387 108.528 108.800 0.192 0.000 3.088 265 G HA2 0.120 4.080 3.960 -0.001 0.000 0.212 265 G HA3 0.120 4.080 3.960 -0.001 0.000 0.212 265 G C -0.003 174.990 174.900 0.154 0.000 1.173 265 G CA -0.314 44.911 45.100 0.209 0.000 0.779 265 G HN -0.078 nan 8.290 nan 0.000 0.540 266 L N 1.568 122.869 121.223 0.130 0.000 2.276 266 L HA 0.369 4.708 4.340 -0.001 0.000 0.286 266 L C -0.738 176.151 176.870 0.032 0.000 1.061 266 L CA -2.445 52.432 54.840 0.062 0.000 0.807 266 L CB 1.621 43.699 42.059 0.032 0.000 1.177 266 L HN -0.105 nan 8.230 nan 0.000 0.429 267 P HA -0.182 nan 4.420 nan 0.000 0.218 267 P C -0.439 176.858 177.300 -0.005 0.000 1.152 267 P CA 1.264 64.370 63.100 0.009 0.000 0.857 267 P CB 0.296 32.000 31.700 0.007 0.000 0.787 268 E N -3.150 117.037 120.200 -0.021 0.000 2.416 268 E HA 0.464 4.813 4.350 -0.001 0.000 0.280 268 E C -3.255 173.287 176.600 -0.096 0.000 1.055 268 E CA -2.530 53.843 56.400 -0.045 0.000 0.825 268 E CB 0.205 29.880 29.700 -0.043 0.000 1.312 268 E HN -0.259 nan 8.360 nan 0.000 0.452 269 P HA -0.013 nan 4.420 nan 0.000 0.269 269 P C -0.725 176.433 177.300 -0.237 0.000 1.205 269 P CA 0.162 63.059 63.100 -0.338 0.000 0.780 269 P CB 0.376 31.729 31.700 -0.578 0.000 0.858 270 L N 1.450 122.522 121.223 -0.251 0.000 2.275 270 L HA 0.339 4.678 4.340 -0.001 0.000 0.288 270 L C 0.261 177.023 176.870 -0.180 0.000 1.046 270 L CA -0.282 54.461 54.840 -0.162 0.000 0.805 270 L CB 1.062 43.050 42.059 -0.118 0.000 1.193 270 L HN 0.309 nan 8.230 nan 0.000 0.426 271 T N 4.764 119.245 114.554 -0.121 0.000 2.794 271 T HA 0.711 5.061 4.350 -0.001 0.000 0.280 271 T C -0.380 174.287 174.700 -0.054 0.000 0.987 271 T CA -0.569 61.474 62.100 -0.096 0.000 0.993 271 T CB 1.228 70.058 68.868 -0.065 0.000 0.939 271 T HN 0.472 nan 8.240 nan 0.000 0.449 272 L N 0.316 121.511 121.223 -0.047 0.000 2.466 272 L HA 0.810 5.150 4.340 -0.001 0.000 0.258 272 L C -0.957 175.957 176.870 0.075 0.000 0.973 272 L CA -1.364 53.481 54.840 0.008 0.000 0.826 272 L CB 2.190 44.258 42.059 0.014 0.000 1.372 272 L HN 0.381 nan 8.230 nan 0.000 0.409 273 R N 0.786 121.363 120.500 0.128 0.000 2.854 273 R HA 0.376 4.715 4.340 -0.001 0.000 0.271 273 R C -1.547 174.910 176.300 0.262 0.000 0.996 273 R CA -0.681 55.565 56.100 0.243 0.000 0.961 273 R CB 2.134 32.551 30.300 0.195 0.000 1.182 273 R HN 0.789 nan 8.270 nan 0.000 0.479 274 W N 3.257 124.700 121.300 0.237 0.000 2.347 274 W HA -0.033 4.626 4.660 -0.001 0.000 0.333 274 W C -0.573 176.018 176.519 0.119 0.000 1.383 274 W CA 0.199 57.664 57.345 0.201 0.000 1.283 274 W CB 0.460 30.070 29.460 0.249 0.000 1.253 274 W HN 0.396 nan 8.180 nan 0.000 0.563 275 E N 9.162 128.759 120.200 -1.005 0.000 2.046 275 E HA 0.152 4.502 4.350 -0.001 0.000 0.279 275 E C -1.606 174.043 176.600 -1.586 0.000 0.989 275 E CA -1.714 54.093 56.400 -0.989 0.000 0.798 275 E CB 0.420 29.860 29.700 -0.433 0.000 1.086 275 E HN 0.300 nan 8.360 nan 0.000 0.399 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.394 63.100 -1.177 0.000 0.800 276 P CB 0.000 31.366 31.700 -0.557 0.000 0.726