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 2nx5_1_J DATA FIRST_RESID 1 DATA SEQUENCE DAGITQSPRH KVTETGTPVT LRcHQTENHR YMYWYRQDPG HGLRLIHYSY DATA SEQUENCE GVKDTDKGEV SDXGYSVSRS KTEDFLLTLE SATSSQTSVY FcATGTGDSN DATA SEQUENCE QXXXPQHFGD GTRLSILEDL NKVFPPEVAV FEPSEAEISH TQKATLVcLA DATA SEQUENCE TGFFPDHVEL SWWVNGKEVH SGVCTDPQPL KEQPALNDSR YALSSRLRVS DATA SEQUENCE ATFWQNPRNH FRcQVQFYGL SENDEWTQDR AKPVTQIVSA EAWGRAD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.330 176.300 0.051 0.000 2.045 1 D CA 0.000 54.035 54.000 0.059 0.000 0.868 1 D CB 0.000 40.830 40.800 0.050 0.000 0.688 2 A N 0.696 123.553 122.820 0.062 0.000 3.168 2 A HA 0.581 4.900 4.320 -0.001 0.000 0.260 2 A C 1.612 179.191 177.584 -0.010 0.000 1.598 2 A CA 0.680 52.744 52.037 0.045 0.000 1.285 2 A CB -0.423 18.639 19.000 0.103 0.000 1.149 2 A HN 0.734 nan 8.150 nan 0.000 0.630 3 G N 0.153 108.945 108.800 -0.013 0.000 2.347 3 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.247 3 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.247 3 G C 0.299 175.187 174.900 -0.019 0.000 1.037 3 G CA 0.472 45.547 45.100 -0.041 0.000 0.622 3 G HN 0.639 nan 8.290 nan 0.000 0.521 4 I N 2.357 122.925 120.570 -0.003 0.000 2.395 4 I HA 0.438 4.607 4.170 -0.001 0.000 0.289 4 I C 0.197 176.348 176.117 0.056 0.000 1.023 4 I CA -0.059 61.252 61.300 0.019 0.000 1.350 4 I CB 1.482 39.495 38.000 0.022 0.000 1.409 4 I HN 0.053 nan 8.210 nan 0.000 0.507 5 T N 5.867 120.471 114.554 0.082 0.000 2.829 5 T HA 0.409 4.758 4.350 -0.001 0.000 0.280 5 T C -0.530 174.228 174.700 0.097 0.000 0.999 5 T CA -0.811 61.342 62.100 0.088 0.000 0.983 5 T CB 1.502 70.428 68.868 0.098 0.000 0.968 5 T HN 0.471 nan 8.240 nan 0.000 0.446 6 Q N 1.687 121.534 119.800 0.079 0.000 2.333 6 Q HA 0.680 5.019 4.340 -0.001 0.000 0.267 6 Q C -0.886 175.157 176.000 0.073 0.000 1.012 6 Q CA -0.898 54.967 55.803 0.104 0.000 0.824 6 Q CB 2.070 30.865 28.738 0.095 0.000 1.290 6 Q HN 0.824 nan 8.270 nan 0.000 0.449 7 S N 1.213 116.966 115.700 0.087 0.000 2.614 7 S HA 0.598 5.067 4.470 -0.001 0.000 0.275 7 S C -2.805 171.811 174.600 0.026 0.000 1.161 7 S CA -1.363 56.862 58.200 0.042 0.000 0.969 7 S CB 1.791 65.011 63.200 0.032 0.000 1.059 7 S HN 0.324 nan 8.310 nan 0.000 0.482 8 P HA 0.370 nan 4.420 nan 0.000 0.274 8 P C 0.070 177.346 177.300 -0.040 0.000 1.246 8 P CA -0.644 62.452 63.100 -0.006 0.000 0.795 8 P CB 0.969 32.666 31.700 -0.005 0.000 1.006 9 R N -0.079 120.375 120.500 -0.075 0.000 2.100 9 R HA 0.053 4.392 4.340 -0.001 0.000 0.220 9 R C 0.317 176.310 176.300 -0.511 0.000 1.091 9 R CA 0.908 56.863 56.100 -0.241 0.000 0.986 9 R CB -0.277 29.901 30.300 -0.204 0.000 0.888 9 R HN 0.658 nan 8.270 nan 0.000 0.444 10 H N -0.626 118.312 119.070 -0.219 0.000 2.768 10 H HA 0.488 5.044 4.556 -0.001 0.000 0.371 10 H C -1.006 174.270 175.328 -0.087 0.000 1.151 10 H CA -0.739 55.192 56.048 -0.194 0.000 1.165 10 H CB 2.135 31.616 29.762 -0.470 0.000 1.722 10 H HN -0.215 nan 8.280 nan 0.000 0.543 11 K N 1.745 122.186 120.400 0.069 0.000 2.575 11 K HA 0.387 4.706 4.320 -0.001 0.000 0.255 11 K C -1.887 174.693 176.600 -0.033 0.000 0.953 11 K CA -0.627 55.666 56.287 0.010 0.000 0.840 11 K CB 2.436 34.937 32.500 0.003 0.000 1.303 11 K HN 0.396 nan 8.250 nan 0.000 0.438 12 V N 2.682 122.548 119.914 -0.080 0.000 2.409 12 V HA 0.780 4.899 4.120 -0.001 0.000 0.291 12 V C -1.023 175.066 176.094 -0.008 0.000 1.020 12 V CA 0.270 62.524 62.300 -0.077 0.000 0.848 12 V CB 1.443 33.166 31.823 -0.166 0.000 0.990 12 V HN 0.865 nan 8.190 nan 0.000 0.430 13 T N 3.682 118.250 114.554 0.023 0.000 2.787 13 T HA 0.449 4.798 4.350 -0.001 0.000 0.297 13 T C -0.843 173.891 174.700 0.057 0.000 1.221 13 T CA -0.422 61.701 62.100 0.038 0.000 1.006 13 T CB 2.015 70.895 68.868 0.020 0.000 1.328 13 T HN 0.959 nan 8.240 nan 0.000 0.509 14 E N 0.663 120.896 120.200 0.056 0.000 2.314 14 E HA 0.454 4.803 4.350 -0.001 0.000 0.262 14 E C -0.180 176.445 176.600 0.042 0.000 1.093 14 E CA -0.598 55.839 56.400 0.061 0.000 0.908 14 E CB 0.982 30.719 29.700 0.062 0.000 1.091 14 E HN 0.790 nan 8.360 nan 0.000 0.425 15 T N -0.205 114.375 114.554 0.043 0.000 2.916 15 T HA 0.362 4.711 4.350 -0.001 0.000 0.303 15 T C 1.021 175.728 174.700 0.012 0.000 1.025 15 T CA 0.149 62.265 62.100 0.027 0.000 1.142 15 T CB 0.883 69.770 68.868 0.031 0.000 0.947 15 T HN 0.752 nan 8.240 nan 0.000 0.544 16 G N 2.583 111.381 108.800 -0.003 0.000 2.254 16 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.225 16 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.225 16 G C 0.287 175.177 174.900 -0.017 0.000 1.003 16 G CA -0.135 44.958 45.100 -0.011 0.000 0.622 16 G HN 1.079 nan 8.290 nan 0.000 0.507 17 T N 4.306 118.853 114.554 -0.012 0.000 2.853 17 T HA 0.467 4.816 4.350 -0.001 0.000 0.298 17 T C -2.227 172.452 174.700 -0.036 0.000 0.978 17 T CA -0.185 61.905 62.100 -0.016 0.000 1.152 17 T CB 1.486 70.351 68.868 -0.005 0.000 0.914 17 T HN 0.201 nan 8.240 nan 0.000 0.539 18 P HA 0.292 nan 4.420 nan 0.000 0.271 18 P C -0.946 176.312 177.300 -0.069 0.000 1.220 18 P CA -0.323 62.741 63.100 -0.061 0.000 0.768 18 P CB 0.532 32.200 31.700 -0.054 0.000 0.848 19 V N 3.779 123.635 119.914 -0.096 0.000 2.588 19 V HA 0.451 4.570 4.120 -0.001 0.000 0.304 19 V C -0.089 175.912 176.094 -0.154 0.000 1.042 19 V CA -0.290 61.942 62.300 -0.113 0.000 0.877 19 V CB 2.247 33.998 31.823 -0.120 0.000 0.996 19 V HN 0.437 nan 8.190 nan 0.000 0.425 20 T N 6.052 120.518 114.554 -0.147 0.000 2.934 20 T HA 0.558 4.908 4.350 -0.001 0.000 0.328 20 T C -0.359 174.234 174.700 -0.179 0.000 1.068 20 T CA -0.324 61.672 62.100 -0.174 0.000 1.018 20 T CB 0.510 69.305 68.868 -0.120 0.000 1.009 20 T HN 0.362 nan 8.240 nan 0.000 0.471 21 L N 2.630 123.679 121.223 -0.289 0.000 2.395 21 L HA 0.620 4.960 4.340 -0.001 0.000 0.269 21 L C 0.668 177.481 176.870 -0.095 0.000 1.133 21 L CA -0.848 53.849 54.840 -0.238 0.000 0.812 21 L CB 0.803 42.583 42.059 -0.465 0.000 1.125 21 L HN 0.344 nan 8.230 nan 0.000 0.452 22 R N 1.382 121.943 120.500 0.102 0.000 2.534 22 R HA 0.509 4.848 4.340 -0.001 0.000 0.301 22 R C -1.677 174.829 176.300 0.343 0.000 0.961 22 R CA -0.464 55.755 56.100 0.199 0.000 0.871 22 R CB 1.804 32.166 30.300 0.103 0.000 1.170 22 R HN 0.761 nan 8.270 nan 0.000 0.446 23 c N 5.213 124.057 118.600 0.406 0.000 2.340 23 c HA 0.551 5.120 4.570 -0.001 0.000 0.323 23 c C -0.934 173.294 174.090 0.230 0.000 1.260 23 c CA -0.337 56.147 56.329 0.258 0.000 1.464 23 c CB 0.505 43.043 42.510 0.047 0.000 2.156 23 c HN 0.885 nan 8.230 nan 0.000 0.476 24 H N 4.131 123.241 119.070 0.066 0.000 2.747 24 H HA 0.589 5.145 4.556 -0.001 0.000 0.371 24 H C -1.004 174.325 175.328 0.002 0.000 1.161 24 H CA -0.092 55.981 56.048 0.042 0.000 1.167 24 H CB 2.329 32.114 29.762 0.038 0.000 1.732 24 H HN 0.889 nan 8.280 nan 0.000 0.544 25 Q N 0.515 120.082 119.800 -0.388 0.000 2.495 25 Q HA 0.356 4.695 4.340 -0.001 0.000 0.287 25 Q C -0.439 175.407 176.000 -0.256 0.000 1.078 25 Q CA -0.850 54.806 55.803 -0.246 0.000 0.793 25 Q CB 2.074 30.667 28.738 -0.241 0.000 1.459 25 Q HN 0.597 nan 8.270 nan 0.000 0.422 26 T N -3.424 111.025 114.554 -0.175 0.000 3.003 26 T HA 0.200 4.549 4.350 -0.001 0.000 0.261 26 T C 0.466 175.074 174.700 -0.154 0.000 1.003 26 T CA -0.138 61.890 62.100 -0.121 0.000 0.917 26 T CB 0.220 69.055 68.868 -0.056 0.000 1.084 26 T HN 0.525 nan 8.240 nan 0.000 0.522 27 E N 1.963 122.003 120.200 -0.267 0.000 2.472 27 E HA 0.171 4.520 4.350 -0.001 0.000 0.196 27 E C -0.084 176.427 176.600 -0.149 0.000 1.033 27 E CA -0.035 56.192 56.400 -0.288 0.000 0.886 27 E CB -0.288 29.057 29.700 -0.591 0.000 0.944 27 E HN 0.735 nan 8.360 nan 0.000 0.492 28 N N 0.965 119.581 118.700 -0.139 0.000 2.756 28 N HA -0.179 4.560 4.740 -0.001 0.000 0.248 28 N C -0.753 174.826 175.510 0.114 0.000 1.062 28 N CA 0.338 53.372 53.050 -0.025 0.000 0.696 28 N CB -1.997 36.486 38.487 -0.006 0.000 0.946 28 N HN 0.383 nan 8.380 nan 0.000 0.548 29 H N 0.478 119.519 119.070 -0.048 0.000 2.620 29 H HA 0.215 4.770 4.556 -0.001 0.000 0.313 29 H C 1.167 176.487 175.328 -0.014 0.000 1.075 29 H CA -0.897 55.147 56.048 -0.006 0.000 1.397 29 H CB 1.014 30.785 29.762 0.016 0.000 1.446 29 H HN 0.170 nan 8.280 nan 0.000 0.493 30 R N 2.739 123.311 120.500 0.120 0.000 2.152 30 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 30 R C -0.269 175.979 176.300 -0.086 0.000 1.117 30 R CA 1.060 57.172 56.100 0.019 0.000 0.981 30 R CB 0.128 30.462 30.300 0.056 0.000 0.870 30 R HN 0.538 nan 8.270 nan 0.000 0.451 31 Y N 0.088 120.339 120.300 -0.083 0.000 2.330 31 Y HA 0.349 4.898 4.550 -0.001 0.000 0.336 31 Y C 0.344 176.049 175.900 -0.325 0.000 1.036 31 Y CA -0.431 57.526 58.100 -0.238 0.000 1.125 31 Y CB 1.341 39.701 38.460 -0.166 0.000 1.194 31 Y HN -0.202 nan 8.280 nan 0.000 0.469 32 M N 4.074 123.364 119.600 -0.517 0.000 2.518 32 M HA 0.488 4.968 4.480 -0.001 0.000 0.300 32 M C -1.688 174.278 176.300 -0.557 0.000 1.175 32 M CA -0.734 54.303 55.300 -0.437 0.000 0.890 32 M CB 2.524 34.869 32.600 -0.425 0.000 1.710 32 M HN 0.529 nan 8.290 nan 0.000 0.453 33 Y N -0.746 119.599 120.300 0.075 0.000 2.576 33 Y HA 0.527 5.076 4.550 -0.001 0.000 0.346 33 Y C -1.399 174.578 175.900 0.127 0.000 1.018 33 Y CA -0.696 57.519 58.100 0.191 0.000 1.050 33 Y CB 1.781 40.320 38.460 0.131 0.000 1.280 33 Y HN 0.652 nan 8.280 nan 0.000 0.474 34 W N 2.173 123.671 121.300 0.330 0.000 2.543 34 W HA 0.528 5.187 4.660 -0.001 0.000 0.318 34 W C -1.598 174.940 176.519 0.032 0.000 1.002 34 W CA -0.564 56.900 57.345 0.198 0.000 1.302 34 W CB 0.983 30.480 29.460 0.062 0.000 1.299 34 W HN 0.402 nan 8.180 nan 0.000 0.424 35 Y N 2.878 123.514 120.300 0.560 0.000 2.420 35 Y HA 0.565 5.114 4.550 -0.001 0.000 0.334 35 Y C 0.718 176.887 175.900 0.448 0.000 1.094 35 Y CA -1.116 57.241 58.100 0.428 0.000 1.126 35 Y CB 1.396 40.080 38.460 0.373 0.000 1.217 35 Y HN 0.290 nan 8.280 nan 0.000 0.462 36 R N 1.346 122.087 120.500 0.402 0.000 2.732 36 R HA 0.646 4.985 4.340 -0.001 0.000 0.278 36 R C -1.394 175.011 176.300 0.175 0.000 0.976 36 R CA -1.136 55.044 56.100 0.133 0.000 0.963 36 R CB 1.824 32.055 30.300 -0.114 0.000 1.150 36 R HN 0.702 nan 8.270 nan 0.000 0.478 37 Q N 1.272 121.134 119.800 0.103 0.000 2.337 37 Q HA 0.315 4.655 4.340 -0.001 0.000 0.270 37 Q C -1.827 174.201 176.000 0.047 0.000 1.043 37 Q CA -0.649 55.222 55.803 0.112 0.000 0.794 37 Q CB 2.339 31.180 28.738 0.170 0.000 1.281 37 Q HN 0.755 nan 8.270 nan 0.000 0.446 38 D N 4.860 125.295 120.400 0.058 0.000 2.964 38 D HA 0.322 4.962 4.640 -0.001 0.000 0.234 38 D C -2.690 173.562 176.300 -0.079 0.000 1.223 38 D CA -1.307 52.700 54.000 0.011 0.000 0.889 38 D CB 1.944 42.790 40.800 0.077 0.000 1.609 38 D HN 0.272 nan 8.370 nan 0.000 0.523 39 P HA 0.062 nan 4.420 nan 0.000 0.259 39 P C 1.022 178.177 177.300 -0.242 0.000 1.163 39 P CA 1.012 64.041 63.100 -0.117 0.000 0.760 39 P CB 0.634 32.290 31.700 -0.074 0.000 0.762 40 G N 2.342 111.032 108.800 -0.183 0.000 2.659 40 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.212 40 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.212 40 G C 0.125 174.957 174.900 -0.113 0.000 1.226 40 G CA -0.053 44.926 45.100 -0.202 0.000 0.739 40 G HN 0.689 nan 8.290 nan 0.000 0.528 41 H N 0.363 119.439 119.070 0.009 0.000 2.497 41 H HA 0.615 5.170 4.556 -0.001 0.000 0.348 41 H C 1.198 176.523 175.328 -0.006 0.000 1.335 41 H CA -0.587 55.466 56.048 0.008 0.000 1.395 41 H CB 1.072 30.848 29.762 0.023 0.000 1.658 41 H HN 0.583 nan 8.280 nan 0.000 0.613 42 G N -0.381 108.498 108.800 0.130 0.000 3.194 42 G HA2 0.371 4.330 3.960 -0.001 0.000 0.160 42 G HA3 0.371 4.330 3.960 -0.001 0.000 0.160 42 G C -0.676 174.249 174.900 0.041 0.000 1.267 42 G CA -0.908 44.209 45.100 0.030 0.000 0.962 42 G HN 0.375 nan 8.290 nan 0.000 0.612 43 L N 1.272 122.482 121.223 -0.022 0.000 2.313 43 L HA 0.409 4.748 4.340 -0.001 0.000 0.282 43 L C 0.296 177.269 176.870 0.171 0.000 1.092 43 L CA -0.072 54.784 54.840 0.026 0.000 0.831 43 L CB 0.795 42.727 42.059 -0.212 0.000 1.159 43 L HN 0.297 nan 8.230 nan 0.000 0.442 44 R N 2.961 123.635 120.500 0.291 0.000 2.637 44 R HA 0.504 4.843 4.340 -0.001 0.000 0.291 44 R C -0.964 175.556 176.300 0.367 0.000 0.963 44 R CA -1.126 55.145 56.100 0.286 0.000 0.901 44 R CB 2.286 32.674 30.300 0.146 0.000 1.160 44 R HN 0.324 nan 8.270 nan 0.000 0.457 45 L N 3.246 124.607 121.223 0.230 0.000 2.349 45 L HA 0.247 4.586 4.340 -0.001 0.000 0.275 45 L C 0.236 177.079 176.870 -0.045 0.000 1.115 45 L CA 0.604 55.402 54.840 -0.070 0.000 0.820 45 L CB 0.692 42.729 42.059 -0.037 0.000 1.135 45 L HN 0.724 nan 8.230 nan 0.000 0.445 46 I N 2.875 123.396 120.570 -0.081 0.000 3.132 46 I HA 0.186 4.355 4.170 -0.001 0.000 0.255 46 I C 0.114 176.091 176.117 -0.233 0.000 1.118 46 I CA -0.132 61.079 61.300 -0.150 0.000 1.463 46 I CB 0.071 37.925 38.000 -0.242 0.000 1.356 46 I HN 0.487 nan 8.210 nan 0.000 0.463 47 H N -0.624 118.530 119.070 0.139 0.000 2.996 47 H HA 0.372 4.927 4.556 -0.001 0.000 0.368 47 H C -1.638 173.948 175.328 0.431 0.000 1.185 47 H CA -0.622 55.564 56.048 0.229 0.000 1.160 47 H CB 2.279 32.142 29.762 0.168 0.000 1.820 47 H HN 0.023 nan 8.280 nan 0.000 0.547 48 Y N -0.430 120.096 120.300 0.376 0.000 2.621 48 Y HA 0.683 5.232 4.550 -0.001 0.000 0.334 48 Y C -0.375 175.473 175.900 -0.087 0.000 1.074 48 Y CA -1.048 57.137 58.100 0.142 0.000 1.149 48 Y CB 1.735 40.251 38.460 0.094 0.000 1.302 48 Y HN 0.406 nan 8.280 nan 0.000 0.501 49 S N 1.021 116.444 115.700 -0.462 0.000 2.614 49 S HA 0.374 4.843 4.470 -0.001 0.000 0.288 49 S C -1.267 172.925 174.600 -0.680 0.000 1.137 49 S CA -0.746 57.030 58.200 -0.706 0.000 0.992 49 S CB 0.189 62.682 63.200 -1.179 0.000 1.026 49 S HN 0.824 nan 8.310 nan 0.000 0.486 50 Y N 2.369 122.273 120.300 -0.659 0.000 2.756 50 Y HA 0.705 5.254 4.550 -0.001 0.000 0.300 50 Y C 0.665 176.213 175.900 -0.586 0.000 1.113 50 Y CA -0.250 57.229 58.100 -1.035 0.000 1.291 50 Y CB -0.141 37.840 38.460 -0.799 0.000 1.175 50 Y HN 0.982 nan 8.280 nan 0.000 0.534 51 G N -0.864 107.597 108.800 -0.564 0.000 2.340 51 G HA2 0.062 4.022 3.960 -0.001 0.000 0.527 51 G HA3 0.062 4.022 3.960 -0.001 0.000 0.527 51 G C -1.168 173.518 174.900 -0.357 0.000 1.381 51 G CA -0.818 44.065 45.100 -0.362 0.000 1.001 51 G HN 0.268 nan 8.290 nan 0.000 0.626 52 V N 2.149 121.928 119.914 -0.225 0.000 2.790 52 V HA 0.108 4.227 4.120 -0.001 0.000 0.304 52 V C 1.596 177.573 176.094 -0.196 0.000 1.142 52 V CA 1.436 63.633 62.300 -0.172 0.000 1.282 52 V CB 0.769 32.528 31.823 -0.107 0.000 0.877 52 V HN 1.113 nan 8.190 nan 0.000 0.504 53 K N 1.399 121.701 120.400 -0.164 0.000 3.020 53 K HA -0.180 4.139 4.320 -0.001 0.000 0.266 53 K C -0.164 176.301 176.600 -0.225 0.000 1.067 53 K CA 1.124 57.320 56.287 -0.151 0.000 0.780 53 K CB -0.826 31.612 32.500 -0.104 0.000 1.220 53 K HN 0.904 nan 8.250 nan 0.000 0.483 54 D N 0.593 120.772 120.400 -0.369 0.000 2.757 54 D HA 0.350 4.990 4.640 -0.001 0.000 0.249 54 D C -0.045 175.898 176.300 -0.595 0.000 1.168 54 D CA -0.042 53.609 54.000 -0.583 0.000 0.870 54 D CB 1.945 42.078 40.800 -1.112 0.000 1.411 54 D HN 0.197 nan 8.370 nan 0.000 0.525 55 T N -0.840 113.480 114.554 -0.390 0.000 2.894 55 T HA 0.642 4.991 4.350 -0.001 0.000 0.309 55 T C -1.148 173.426 174.700 -0.210 0.000 1.208 55 T CA -0.800 61.132 62.100 -0.280 0.000 1.016 55 T CB 3.088 71.882 68.868 -0.124 0.000 1.192 55 T HN 0.139 nan 8.240 nan 0.000 0.491 56 D N 0.021 120.219 120.400 -0.337 0.000 2.599 56 D HA 0.363 5.002 4.640 -0.001 0.000 0.252 56 D C -0.819 175.472 176.300 -0.015 0.000 1.232 56 D CA -0.661 53.222 54.000 -0.196 0.000 0.819 56 D CB 2.525 43.197 40.800 -0.214 0.000 1.401 56 D HN 0.633 nan 8.370 nan 0.000 0.429 57 K N 0.105 120.566 120.400 0.101 0.000 2.276 57 K HA 0.526 4.845 4.320 -0.001 0.000 0.259 57 K C 0.534 177.153 176.600 0.032 0.000 1.001 57 K CA -0.227 56.044 56.287 -0.027 0.000 0.927 57 K CB 0.677 33.195 32.500 0.029 0.000 0.969 57 K HN 0.393 nan 8.250 nan 0.000 0.490 58 G N 0.150 108.871 108.800 -0.131 0.000 3.107 58 G HA2 0.086 4.045 3.960 -0.001 0.000 0.232 58 G HA3 0.086 4.045 3.960 -0.001 0.000 0.232 58 G C 0.242 175.138 174.900 -0.007 0.000 1.339 58 G CA -0.456 44.649 45.100 0.007 0.000 1.033 58 G HN 0.766 nan 8.290 nan 0.000 0.567 59 E N -1.868 118.343 120.200 0.020 0.000 2.358 59 E HA -0.018 4.332 4.350 -0.001 0.000 0.195 59 E C 0.819 177.432 176.600 0.021 0.000 1.010 59 E CA 1.071 57.486 56.400 0.025 0.000 0.856 59 E CB 0.046 29.768 29.700 0.035 0.000 0.795 59 E HN 0.343 nan 8.360 nan 0.000 0.504 60 V N 0.009 119.931 119.914 0.013 0.000 2.656 60 V HA 0.264 4.383 4.120 -0.001 0.000 0.312 60 V C 0.893 177.033 176.094 0.077 0.000 1.181 60 V CA -0.108 62.227 62.300 0.057 0.000 1.250 60 V CB 0.166 32.039 31.823 0.082 0.000 1.468 60 V HN 0.229 nan 8.190 nan 0.000 0.651 61 S N -1.252 114.458 115.700 0.018 0.000 2.489 61 S HA 0.019 4.488 4.470 -0.001 0.000 0.228 61 S C 0.648 175.419 174.600 0.285 0.000 0.995 61 S CA 0.260 58.457 58.200 -0.004 0.000 0.934 61 S CB -0.247 62.788 63.200 -0.275 0.000 0.771 61 S HN 0.633 nan 8.310 nan 0.000 0.522 65 Y N 0.565 120.892 120.300 0.046 0.000 2.630 65 Y HA 0.818 5.367 4.550 -0.001 0.000 0.337 65 Y C 0.355 176.250 175.900 -0.008 0.000 1.051 65 Y CA -0.739 57.373 58.100 0.019 0.000 1.121 65 Y CB 2.402 40.915 38.460 0.088 0.000 1.299 65 Y HN 0.157 nan 8.280 nan 0.000 0.498 66 S N 0.807 116.535 115.700 0.048 0.000 2.548 66 S HA 0.698 5.167 4.470 -0.001 0.000 0.278 66 S C -1.845 172.586 174.600 -0.281 0.000 1.150 66 S CA -0.620 57.481 58.200 -0.165 0.000 0.907 66 S CB 0.513 63.645 63.200 -0.115 0.000 1.108 66 S HN 0.997 nan 8.310 nan 0.000 0.459 67 V N 1.181 120.857 119.914 -0.396 0.000 3.001 67 V HA 1.007 5.126 4.120 -0.001 0.000 0.314 67 V C -0.387 175.601 176.094 -0.177 0.000 1.099 67 V CA -0.621 61.461 62.300 -0.364 0.000 0.989 67 V CB 1.687 33.254 31.823 -0.427 0.000 1.040 67 V HN 0.872 nan 8.190 nan 0.000 0.434 68 S N 1.417 117.056 115.700 -0.102 0.000 2.547 68 S HA 0.706 5.175 4.470 -0.001 0.000 0.281 68 S C -0.472 174.251 174.600 0.206 0.000 1.118 68 S CA -0.694 57.521 58.200 0.025 0.000 0.947 68 S CB 1.789 64.975 63.200 -0.023 0.000 1.053 68 S HN 0.972 nan 8.310 nan 0.000 0.482 69 R N 1.798 122.406 120.500 0.181 0.000 2.886 69 R HA 0.309 4.648 4.340 -0.001 0.000 0.306 69 R C 1.128 177.440 176.300 0.021 0.000 1.300 69 R CA -0.013 56.179 56.100 0.152 0.000 1.441 69 R CB -0.753 29.540 30.300 -0.012 0.000 1.328 69 R HN 0.662 nan 8.270 nan 0.000 0.629 70 S N 0.164 115.882 115.700 0.031 0.000 2.368 70 S HA -0.243 4.226 4.470 -0.001 0.000 0.226 70 S C 0.694 175.288 174.600 -0.010 0.000 1.044 70 S CA 1.296 59.497 58.200 0.001 0.000 1.062 70 S CB -0.459 62.747 63.200 0.010 0.000 0.931 70 S HN 0.609 nan 8.310 nan 0.000 0.440 71 K N -0.255 120.149 120.400 0.006 0.000 2.312 71 K HA 0.534 4.854 4.320 -0.001 0.000 0.236 71 K C 0.476 177.060 176.600 -0.027 0.000 1.079 71 K CA -0.491 55.791 56.287 -0.008 0.000 0.900 71 K CB 0.339 32.847 32.500 0.012 0.000 1.297 71 K HN -0.097 nan 8.250 nan 0.000 0.498 72 T N 0.778 115.306 114.554 -0.044 0.000 2.896 72 T HA -0.054 4.295 4.350 -0.001 0.000 0.263 72 T C 1.201 175.844 174.700 -0.095 0.000 1.050 72 T CA 1.440 63.496 62.100 -0.073 0.000 1.140 72 T CB -0.155 68.675 68.868 -0.064 0.000 0.877 72 T HN 0.581 nan 8.240 nan 0.000 0.457 73 E N 1.073 121.206 120.200 -0.111 0.000 2.358 73 E HA 0.067 4.416 4.350 -0.001 0.000 0.195 73 E C -0.222 176.233 176.600 -0.242 0.000 1.010 73 E CA 0.520 56.753 56.400 -0.279 0.000 0.856 73 E CB 0.086 29.553 29.700 -0.387 0.000 0.795 73 E HN 0.496 nan 8.360 nan 0.000 0.504 74 D N -0.783 119.618 120.400 0.001 0.000 2.350 74 D HA 0.358 4.997 4.640 -0.001 0.000 0.245 74 D C -1.339 175.113 176.300 0.253 0.000 1.036 74 D CA -0.542 53.553 54.000 0.159 0.000 0.848 74 D CB 1.249 42.167 40.800 0.197 0.000 1.307 74 D HN -0.127 nan 8.370 nan 0.000 0.469 75 F N 2.811 122.830 119.950 0.115 0.000 3.090 75 F HA 0.315 4.841 4.527 -0.001 0.000 0.381 75 F C -1.795 174.242 175.800 0.394 0.000 1.231 75 F CA -1.079 57.029 58.000 0.179 0.000 1.177 75 F CB 0.556 39.632 39.000 0.125 0.000 1.598 75 F HN 0.248 nan 8.300 nan 0.000 0.589 76 L N 4.300 125.551 121.223 0.047 0.000 2.257 76 L HA 0.634 4.973 4.340 -0.001 0.000 0.290 76 L C -0.475 176.156 176.870 -0.398 0.000 1.044 76 L CA -0.956 53.834 54.840 -0.083 0.000 0.810 76 L CB 1.010 43.044 42.059 -0.041 0.000 1.193 76 L HN 0.451 nan 8.230 nan 0.000 0.425 77 L N 3.585 124.372 121.223 -0.726 0.000 2.397 77 L HA 0.581 4.920 4.340 -0.001 0.000 0.271 77 L C -0.099 176.473 176.870 -0.497 0.000 1.148 77 L CA 1.076 55.411 54.840 -0.842 0.000 0.825 77 L CB 1.288 42.476 42.059 -1.452 0.000 1.117 77 L HN 0.815 nan 8.230 nan 0.000 0.456 78 T N 6.008 120.368 114.554 -0.324 0.000 2.971 78 T HA 0.540 4.889 4.350 -0.001 0.000 0.304 78 T C -0.894 173.715 174.700 -0.152 0.000 1.038 78 T CA -0.413 61.557 62.100 -0.218 0.000 1.007 78 T CB 1.097 69.862 68.868 -0.172 0.000 1.055 78 T HN 0.588 nan 8.240 nan 0.000 0.451 79 L N 1.561 122.683 121.223 -0.169 0.000 2.353 79 L HA 0.584 4.924 4.340 -0.001 0.000 0.270 79 L C 1.564 178.345 176.870 -0.149 0.000 1.003 79 L CA -0.997 53.724 54.840 -0.197 0.000 0.862 79 L CB 0.924 42.804 42.059 -0.298 0.000 1.221 79 L HN 0.599 nan 8.230 nan 0.000 0.430 80 E N 1.119 121.245 120.200 -0.122 0.000 2.070 80 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 80 E C 0.510 177.063 176.600 -0.077 0.000 1.004 80 E CA 1.309 57.656 56.400 -0.088 0.000 0.805 80 E CB 0.034 29.690 29.700 -0.072 0.000 0.744 80 E HN 0.553 nan 8.360 nan 0.000 0.451 81 S N 0.393 116.041 115.700 -0.086 0.000 2.653 81 S HA 0.552 5.021 4.470 -0.001 0.000 0.272 81 S C -0.610 173.941 174.600 -0.080 0.000 1.221 81 S CA -0.225 57.935 58.200 -0.067 0.000 1.149 81 S CB 0.584 63.753 63.200 -0.051 0.000 1.029 81 S HN 0.484 nan 8.310 nan 0.000 0.481 82 A N 3.956 126.735 122.820 -0.068 0.000 2.492 82 A HA 0.538 4.857 4.320 -0.001 0.000 0.254 82 A C 0.860 178.427 177.584 -0.029 0.000 1.091 82 A CA 0.075 52.075 52.037 -0.062 0.000 0.768 82 A CB -0.163 18.815 19.000 -0.037 0.000 1.028 82 A HN 0.921 nan 8.150 nan 0.000 0.498 83 T N -0.864 113.673 114.554 -0.028 0.000 2.949 83 T HA 0.498 4.847 4.350 -0.001 0.000 0.287 83 T C 1.062 175.786 174.700 0.040 0.000 1.034 83 T CA 0.074 62.177 62.100 0.005 0.000 1.018 83 T CB 1.262 70.128 68.868 -0.003 0.000 1.135 83 T HN 1.082 nan 8.240 nan 0.000 0.532 84 S N -0.115 115.620 115.700 0.058 0.000 2.561 84 S HA -0.017 4.452 4.470 -0.001 0.000 0.225 84 S C 1.910 176.566 174.600 0.093 0.000 0.977 84 S CA 0.537 58.787 58.200 0.085 0.000 0.926 84 S CB -0.827 62.428 63.200 0.092 0.000 0.769 84 S HN 0.905 nan 8.310 nan 0.000 0.533 85 S N 1.300 117.050 115.700 0.083 0.000 2.470 85 S HA 0.055 4.525 4.470 -0.001 0.000 0.225 85 S C 1.594 176.269 174.600 0.126 0.000 1.006 85 S CA -0.024 58.234 58.200 0.097 0.000 0.934 85 S CB -0.555 62.697 63.200 0.087 0.000 0.778 85 S HN 0.575 nan 8.310 nan 0.000 0.517 86 Q N 1.593 121.470 119.800 0.130 0.000 2.431 86 Q HA 0.137 4.476 4.340 -0.001 0.000 0.210 86 Q C -0.410 175.739 176.000 0.248 0.000 0.958 86 Q CA 0.169 56.106 55.803 0.222 0.000 0.957 86 Q CB -0.141 28.682 28.738 0.143 0.000 1.007 86 Q HN 0.428 nan 8.270 nan 0.000 0.511 87 T N 0.685 115.337 114.554 0.163 0.000 2.751 87 T HA 0.250 4.599 4.350 -0.001 0.000 0.290 87 T C -0.204 174.542 174.700 0.077 0.000 0.919 87 T CA 0.083 62.268 62.100 0.143 0.000 1.136 87 T CB 0.634 69.576 68.868 0.124 0.000 0.875 87 T HN 0.052 nan 8.240 nan 0.000 0.532 88 S N 2.305 118.019 115.700 0.023 0.000 2.643 88 S HA 0.473 4.942 4.470 -0.001 0.000 0.266 88 S C -1.385 173.079 174.600 -0.227 0.000 1.130 88 S CA -0.822 57.281 58.200 -0.162 0.000 0.817 88 S CB 0.846 63.838 63.200 -0.347 0.000 1.107 88 S HN 0.393 nan 8.310 nan 0.000 0.471 89 V N 2.853 122.630 119.914 -0.229 0.000 2.407 89 V HA 0.494 4.613 4.120 -0.001 0.000 0.278 89 V C -1.244 174.707 176.094 -0.238 0.000 1.037 89 V CA -0.252 61.939 62.300 -0.182 0.000 0.900 89 V CB 0.367 32.142 31.823 -0.080 0.000 0.983 89 V HN 0.744 nan 8.190 nan 0.000 0.459 90 Y N 4.116 124.393 120.300 -0.038 0.000 2.335 90 Y HA 0.658 5.207 4.550 -0.001 0.000 0.338 90 Y C -0.363 175.573 175.900 0.060 0.000 0.977 90 Y CA -0.596 57.604 58.100 0.166 0.000 1.114 90 Y CB 1.592 40.187 38.460 0.226 0.000 1.182 90 Y HN 0.511 nan 8.280 nan 0.000 0.463 91 F N 2.712 122.962 119.950 0.500 0.000 2.482 91 F HA 0.548 5.075 4.527 -0.001 0.000 0.331 91 F C 0.161 176.110 175.800 0.249 0.000 1.115 91 F CA -1.069 57.146 58.000 0.359 0.000 0.955 91 F CB 1.131 40.334 39.000 0.339 0.000 1.136 91 F HN 0.570 nan 8.300 nan 0.000 0.452 92 c N 1.609 120.185 118.600 -0.040 0.000 2.349 92 c HA 1.002 5.571 4.570 -0.001 0.000 0.361 92 c C -0.173 173.856 174.090 -0.103 0.000 1.189 92 c CA -0.532 55.489 56.329 -0.515 0.000 2.155 92 c CB 0.644 42.278 42.510 -1.461 0.000 2.336 92 c HN 1.069 nan 8.230 nan 0.000 0.540 93 A N 1.472 124.242 122.820 -0.085 0.000 2.539 93 A HA 0.936 5.255 4.320 -0.001 0.000 0.296 93 A C -0.143 177.524 177.584 0.138 0.000 1.073 93 A CA 0.102 52.073 52.037 -0.110 0.000 0.700 93 A CB 1.395 20.104 19.000 -0.486 0.000 1.296 93 A HN 1.690 nan 8.150 nan 0.000 0.405 94 T N -1.546 113.094 114.554 0.144 0.000 2.910 94 T HA 0.953 5.303 4.350 -0.001 0.000 0.287 94 T C 0.075 175.052 174.700 0.463 0.000 1.050 94 T CA -0.317 61.949 62.100 0.276 0.000 1.011 94 T CB 1.853 70.809 68.868 0.146 0.000 1.195 94 T HN 2.374 nan 8.240 nan 0.000 0.540 95 G N -0.511 108.582 108.800 0.487 0.000 2.338 95 G HA2 0.418 4.378 3.960 -0.001 0.000 0.295 95 G HA3 0.418 4.378 3.960 -0.001 0.000 0.295 95 G C 0.368 175.260 174.900 -0.014 0.000 1.461 95 G CA 0.079 45.318 45.100 0.232 0.000 0.817 95 G HN 1.106 nan 8.290 nan 0.000 0.556 96 T N -2.617 111.818 114.554 -0.198 0.000 2.985 96 T HA 0.363 4.713 4.350 -0.001 0.000 0.266 96 T C 2.049 176.720 174.700 -0.048 0.000 1.076 96 T CA 1.731 63.743 62.100 -0.146 0.000 1.135 96 T CB 0.057 68.823 68.868 -0.171 0.000 0.890 96 T HN 2.656 nan 8.240 nan 0.000 0.480 97 G N 1.431 110.093 108.800 -0.229 0.000 2.194 97 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.236 97 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.236 97 G C -0.377 174.326 174.900 -0.330 0.000 0.987 97 G CA -0.060 44.673 45.100 -0.613 0.000 0.635 97 G HN 0.606 nan 8.290 nan 0.000 0.520 98 D N 1.144 121.435 120.400 -0.181 0.000 2.424 98 D HA 0.409 5.048 4.640 -0.001 0.000 0.244 98 D C 1.845 178.065 176.300 -0.133 0.000 1.134 98 D CA 0.608 54.533 54.000 -0.125 0.000 0.881 98 D CB 1.378 42.126 40.800 -0.087 0.000 1.191 98 D HN 0.404 nan 8.370 nan 0.000 0.445 99 S N 2.216 117.851 115.700 -0.110 0.000 2.383 99 S HA -0.240 4.229 4.470 -0.001 0.000 0.229 99 S C 1.207 175.754 174.600 -0.088 0.000 1.030 99 S CA 0.870 59.010 58.200 -0.100 0.000 1.002 99 S CB -0.240 62.913 63.200 -0.078 0.000 0.829 99 S HN 0.611 nan 8.310 nan 0.000 0.467 100 N N 1.081 119.736 118.700 -0.075 0.000 2.322 100 N HA 0.057 4.797 4.740 -0.001 0.000 0.194 100 N C 0.243 175.712 175.510 -0.068 0.000 1.126 100 N CA -0.025 52.987 53.050 -0.065 0.000 0.845 100 N CB -0.098 38.359 38.487 -0.050 0.000 0.976 100 N HN 0.423 nan 8.380 nan 0.000 0.475 106 Q N 0.290 119.938 119.800 -0.252 0.000 2.293 106 Q HA 0.320 4.659 4.340 -0.001 0.000 0.251 106 Q C -0.544 175.231 176.000 -0.374 0.000 0.930 106 Q CA -0.180 55.424 55.803 -0.331 0.000 0.893 106 Q CB 0.593 29.001 28.738 -0.551 0.000 1.215 106 Q HN 0.358 nan 8.270 nan 0.000 0.425 107 H N 1.475 120.464 119.070 -0.136 0.000 2.552 107 H HA 0.285 4.840 4.556 -0.001 0.000 0.311 107 H C -1.098 174.130 175.328 -0.167 0.000 1.071 107 H CA -0.152 55.877 56.048 -0.031 0.000 1.307 107 H CB 0.450 30.247 29.762 0.059 0.000 1.416 107 H HN 0.397 nan 8.280 nan 0.000 0.464 108 F N 1.011 121.025 119.950 0.108 0.000 2.425 108 F HA 0.467 4.993 4.527 -0.001 0.000 0.331 108 F C 1.274 177.150 175.800 0.127 0.000 1.085 108 F CA -0.570 57.488 58.000 0.096 0.000 1.028 108 F CB 1.508 40.515 39.000 0.012 0.000 1.177 108 F HN 0.590 nan 8.300 nan 0.000 0.487 109 G N 0.669 109.662 108.800 0.322 0.000 2.528 109 G HA2 0.155 4.114 3.960 -0.001 0.000 0.289 109 G HA3 0.155 4.114 3.960 -0.001 0.000 0.289 109 G C 0.191 175.266 174.900 0.291 0.000 1.192 109 G CA -0.544 44.690 45.100 0.223 0.000 0.921 109 G HN 0.622 nan 8.290 nan 0.000 0.512 110 D N -0.142 120.358 120.400 0.167 0.000 2.221 110 D HA 0.140 4.779 4.640 -0.001 0.000 0.204 110 D C 1.511 177.838 176.300 0.045 0.000 0.982 110 D CA 1.885 55.968 54.000 0.138 0.000 0.857 110 D CB -0.040 40.801 40.800 0.068 0.000 0.934 110 D HN 0.969 nan 8.370 nan 0.000 0.475 111 G N -1.306 107.418 108.800 -0.126 0.000 2.539 111 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.686 111 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.686 111 G C -0.841 173.841 174.900 -0.362 0.000 1.258 111 G CA -0.634 44.121 45.100 -0.574 0.000 0.846 111 G HN 0.006 nan 8.290 nan 0.000 0.647 112 T N 2.271 116.623 114.554 -0.336 0.000 2.890 112 T HA 0.545 4.895 4.350 -0.001 0.000 0.295 112 T C 0.284 174.886 174.700 -0.164 0.000 0.993 112 T CA -0.751 61.235 62.100 -0.189 0.000 0.979 112 T CB 1.276 70.161 68.868 0.028 0.000 0.967 112 T HN 0.600 nan 8.240 nan 0.000 0.441 113 R N 2.485 122.814 120.500 -0.286 0.000 2.438 113 R HA 0.515 4.854 4.340 -0.001 0.000 0.287 113 R C -0.734 175.620 176.300 0.090 0.000 1.077 113 R CA -0.529 55.493 56.100 -0.130 0.000 1.034 113 R CB 0.869 31.044 30.300 -0.209 0.000 0.993 113 R HN 0.568 nan 8.270 nan 0.000 0.459 114 L N 1.242 122.589 121.223 0.207 0.000 2.596 114 L HA 0.264 4.603 4.340 -0.001 0.000 0.265 114 L C -1.086 175.922 176.870 0.230 0.000 0.962 114 L CA -0.057 54.920 54.840 0.229 0.000 0.891 114 L CB 2.023 44.234 42.059 0.253 0.000 1.248 114 L HN 0.455 nan 8.230 nan 0.000 0.410 115 S N 5.272 121.075 115.700 0.172 0.000 2.451 115 S HA 0.729 5.198 4.470 -0.001 0.000 0.301 115 S C -0.556 174.095 174.600 0.085 0.000 1.116 115 S CA -0.475 57.798 58.200 0.123 0.000 1.093 115 S CB 0.697 63.912 63.200 0.026 0.000 1.017 115 S HN 0.514 nan 8.310 nan 0.000 0.482 116 I N 5.925 126.560 120.570 0.109 0.000 2.411 116 I HA 0.395 4.564 4.170 -0.001 0.000 0.284 116 I C -0.746 175.442 176.117 0.119 0.000 1.012 116 I CA -0.455 60.904 61.300 0.097 0.000 1.119 116 I CB 1.256 39.309 38.000 0.087 0.000 1.261 116 I HN 0.368 nan 8.210 nan 0.000 0.448 117 L N 5.285 126.584 121.223 0.128 0.000 2.330 117 L HA 0.484 4.824 4.340 -0.001 0.000 0.271 117 L C 1.002 177.947 176.870 0.125 0.000 1.013 117 L CA -0.673 54.266 54.840 0.166 0.000 0.816 117 L CB 1.781 43.979 42.059 0.233 0.000 1.287 117 L HN 0.553 nan 8.230 nan 0.000 0.435 118 E N 0.097 120.370 120.200 0.121 0.000 2.216 118 E HA -0.074 4.276 4.350 -0.001 0.000 0.192 118 E C -0.495 176.154 176.600 0.082 0.000 0.988 118 E CA 0.783 57.234 56.400 0.086 0.000 0.834 118 E CB 0.303 30.047 29.700 0.073 0.000 0.772 118 E HN 0.504 nan 8.360 nan 0.000 0.479 119 D N -0.813 119.651 120.400 0.107 0.000 2.890 119 D HA 0.132 4.771 4.640 -0.001 0.000 0.233 119 D C 0.099 176.492 176.300 0.154 0.000 1.306 119 D CA -0.306 53.754 54.000 0.101 0.000 0.929 119 D CB 1.284 42.126 40.800 0.070 0.000 1.512 119 D HN -0.144 nan 8.370 nan 0.000 0.568 120 L N 3.177 124.502 121.223 0.171 0.000 2.552 120 L HA 0.096 4.435 4.340 -0.001 0.000 0.227 120 L C 1.847 178.925 176.870 0.347 0.000 1.146 120 L CA 0.279 55.274 54.840 0.259 0.000 0.858 120 L CB -0.265 41.962 42.059 0.280 0.000 0.969 120 L HN 0.575 nan 8.230 nan 0.000 0.451 121 N N 0.536 119.375 118.700 0.231 0.000 2.571 121 N HA -0.116 4.623 4.740 -0.001 0.000 0.189 121 N C 1.146 176.778 175.510 0.203 0.000 1.154 121 N CA 0.345 53.515 53.050 0.200 0.000 0.907 121 N CB 0.337 38.846 38.487 0.038 0.000 0.977 121 N HN 0.217 nan 8.380 nan 0.000 0.449 122 K N 0.414 120.949 120.400 0.225 0.000 2.404 122 K HA 0.136 4.455 4.320 -0.001 0.000 0.194 122 K C 0.060 176.930 176.600 0.451 0.000 1.023 122 K CA 0.013 56.432 56.287 0.219 0.000 1.094 122 K CB 0.434 32.884 32.500 -0.084 0.000 0.841 122 K HN -0.004 nan 8.250 nan 0.000 0.523 123 V N 2.331 122.476 119.914 0.386 0.000 2.488 123 V HA 0.266 4.386 4.120 -0.001 0.000 0.277 123 V C -0.219 175.926 176.094 0.086 0.000 1.046 123 V CA -0.201 62.358 62.300 0.430 0.000 0.986 123 V CB -0.104 31.878 31.823 0.266 0.000 0.989 123 V HN -0.032 nan 8.190 nan 0.000 0.475 124 F N 5.588 125.685 119.950 0.245 0.000 2.578 124 F HA 0.588 5.115 4.527 -0.001 0.000 0.311 124 F C -2.350 173.275 175.800 -0.292 0.000 1.094 124 F CA -2.183 55.832 58.000 0.025 0.000 0.923 124 F CB 2.902 41.944 39.000 0.071 0.000 1.230 124 F HN 0.318 nan 8.300 nan 0.000 0.450 125 P HA 0.280 nan 4.420 nan 0.000 0.278 125 P C -2.801 174.315 177.300 -0.308 0.000 1.258 125 P CA -1.853 60.726 63.100 -0.868 0.000 0.811 125 P CB 0.579 31.941 31.700 -0.564 0.000 1.063 126 P HA 0.187 nan 4.420 nan 0.000 0.274 126 P C -0.563 176.739 177.300 0.002 0.000 1.237 126 P CA -0.027 63.094 63.100 0.036 0.000 0.793 126 P CB 0.805 32.466 31.700 -0.065 0.000 0.977 127 E N 0.800 121.042 120.200 0.070 0.000 2.113 127 E HA 0.356 4.705 4.350 -0.001 0.000 0.273 127 E C -1.179 175.442 176.600 0.034 0.000 0.924 127 E CA -0.807 55.615 56.400 0.036 0.000 0.764 127 E CB 0.972 30.703 29.700 0.052 0.000 1.104 127 E HN 0.106 nan 8.360 nan 0.000 0.406 128 V N 3.330 123.235 119.914 -0.014 0.000 2.394 128 V HA 0.666 4.785 4.120 -0.001 0.000 0.282 128 V C -0.048 176.010 176.094 -0.060 0.000 1.031 128 V CA -0.466 61.812 62.300 -0.037 0.000 0.881 128 V CB 1.090 32.863 31.823 -0.084 0.000 0.982 128 V HN 0.763 nan 8.190 nan 0.000 0.451 129 A N 4.576 127.358 122.820 -0.064 0.000 2.435 129 A HA 0.901 5.220 4.320 -0.001 0.000 0.304 129 A C -1.091 176.330 177.584 -0.270 0.000 1.064 129 A CA -0.594 51.319 52.037 -0.207 0.000 0.727 129 A CB 2.044 20.879 19.000 -0.276 0.000 1.284 129 A HN 0.588 nan 8.150 nan 0.000 0.415 130 V N 1.739 121.425 119.914 -0.381 0.000 2.495 130 V HA 0.535 4.654 4.120 -0.001 0.000 0.298 130 V C -1.220 174.623 176.094 -0.419 0.000 1.031 130 V CA -0.206 61.961 62.300 -0.221 0.000 0.871 130 V CB 1.082 32.873 31.823 -0.054 0.000 0.988 130 V HN 0.694 nan 8.190 nan 0.000 0.432 131 F N 2.199 122.178 119.950 0.047 0.000 2.458 131 F HA 0.497 5.023 4.527 -0.001 0.000 0.336 131 F C 0.673 176.431 175.800 -0.070 0.000 1.114 131 F CA -0.633 57.370 58.000 0.006 0.000 0.987 131 F CB 1.335 40.337 39.000 0.004 0.000 1.130 131 F HN 0.430 nan 8.300 nan 0.000 0.458 132 E N 3.504 123.744 120.200 0.066 0.000 2.343 132 E HA 0.244 4.593 4.350 -0.001 0.000 0.269 132 E C -2.263 174.210 176.600 -0.211 0.000 1.047 132 E CA -1.881 54.440 56.400 -0.131 0.000 0.874 132 E CB 0.502 30.252 29.700 0.083 0.000 1.033 132 E HN 0.258 nan 8.360 nan 0.000 0.409 133 P HA -0.087 nan 4.420 nan 0.000 0.262 133 P C -0.544 176.666 177.300 -0.150 0.000 1.182 133 P CA 0.277 63.112 63.100 -0.442 0.000 0.761 133 P CB 0.525 31.705 31.700 -0.867 0.000 0.795 134 S N 2.653 118.299 115.700 -0.090 0.000 2.549 134 S HA -0.015 4.454 4.470 -0.001 0.000 0.286 134 S C 1.381 175.993 174.600 0.019 0.000 1.314 134 S CA -0.290 57.900 58.200 -0.017 0.000 1.062 134 S CB 0.161 63.345 63.200 -0.028 0.000 0.865 134 S HN 0.296 nan 8.310 nan 0.000 0.498 135 E N 4.008 124.242 120.200 0.056 0.000 2.110 135 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 135 E C 2.307 178.944 176.600 0.062 0.000 0.988 135 E CA 1.408 57.855 56.400 0.078 0.000 0.804 135 E CB -0.822 28.925 29.700 0.080 0.000 0.745 135 E HN 0.804 nan 8.360 nan 0.000 0.458 136 A N 1.464 124.308 122.820 0.040 0.000 1.940 136 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 136 A C 2.145 179.760 177.584 0.052 0.000 1.176 136 A CA 1.749 53.807 52.037 0.035 0.000 0.631 136 A CB -0.446 18.553 19.000 -0.000 0.000 0.814 136 A HN 0.287 nan 8.150 nan 0.000 0.446 137 E N -0.290 119.929 120.200 0.031 0.000 2.072 137 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 137 E C 1.893 178.534 176.600 0.068 0.000 0.985 137 E CA 1.093 57.517 56.400 0.040 0.000 0.801 137 E CB -0.199 29.495 29.700 -0.011 0.000 0.750 137 E HN 0.657 nan 8.360 nan 0.000 0.452 138 I N 1.263 121.871 120.570 0.064 0.000 2.208 138 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 138 I C 2.732 178.900 176.117 0.086 0.000 1.097 138 I CA 1.603 62.955 61.300 0.087 0.000 1.363 138 I CB -0.298 37.778 38.000 0.127 0.000 1.051 138 I HN 0.194 nan 8.210 nan 0.000 0.413 139 S N -0.725 115.029 115.700 0.090 0.000 2.371 139 S HA -0.258 4.212 4.470 -0.001 0.000 0.224 139 S C 2.003 176.654 174.600 0.085 0.000 1.029 139 S CA 1.232 59.481 58.200 0.082 0.000 0.978 139 S CB -0.630 62.620 63.200 0.083 0.000 0.833 139 S HN 0.515 nan 8.310 nan 0.000 0.466 140 H N 1.544 120.623 119.070 0.015 0.000 2.470 140 H HA 0.112 4.667 4.556 -0.001 0.000 0.289 140 H C 2.081 177.413 175.328 0.006 0.000 1.033 140 H CA 1.859 57.912 56.048 0.008 0.000 1.331 140 H CB 0.172 29.935 29.762 0.002 0.000 1.414 140 H HN 0.692 nan 8.280 nan 0.000 0.545 141 T N -4.506 110.091 114.554 0.073 0.000 2.969 141 T HA 0.113 4.462 4.350 -0.001 0.000 0.258 141 T C 0.730 175.442 174.700 0.020 0.000 0.962 141 T CA 0.334 62.454 62.100 0.034 0.000 0.903 141 T CB 0.398 69.303 68.868 0.061 0.000 1.177 141 T HN 0.169 nan 8.240 nan 0.000 0.511 142 Q N 0.479 120.301 119.800 0.036 0.000 2.406 142 Q HA -0.142 4.197 4.340 -0.001 0.000 0.236 142 Q C -0.600 175.433 176.000 0.055 0.000 0.799 142 Q CA 1.244 57.076 55.803 0.048 0.000 1.286 142 Q CB -1.658 27.101 28.738 0.036 0.000 1.615 142 Q HN 0.662 nan 8.270 nan 0.000 0.621 143 K N -0.439 119.983 120.400 0.038 0.000 2.259 143 K HA 0.812 5.131 4.320 -0.001 0.000 0.252 143 K C -0.767 175.827 176.600 -0.011 0.000 0.936 143 K CA -0.191 56.106 56.287 0.017 0.000 0.810 143 K CB 1.997 34.491 32.500 -0.009 0.000 1.143 143 K HN 0.096 nan 8.250 nan 0.000 0.427 144 A N 1.845 124.637 122.820 -0.046 0.000 2.330 144 A HA 0.491 4.811 4.320 -0.001 0.000 0.313 144 A C -0.689 176.718 177.584 -0.296 0.000 1.124 144 A CA -0.649 51.277 52.037 -0.185 0.000 0.774 144 A CB 0.898 19.757 19.000 -0.235 0.000 1.198 144 A HN 0.588 nan 8.150 nan 0.000 0.465 145 T N 3.306 117.669 114.554 -0.318 0.000 2.758 145 T HA 0.537 4.887 4.350 -0.001 0.000 0.285 145 T C -0.166 174.289 174.700 -0.409 0.000 0.981 145 T CA -0.248 61.656 62.100 -0.327 0.000 0.965 145 T CB 0.614 69.357 68.868 -0.208 0.000 0.927 145 T HN 0.389 nan 8.240 nan 0.000 0.448 146 L N 3.027 123.953 121.223 -0.495 0.000 2.399 146 L HA 0.642 4.982 4.340 -0.001 0.000 0.266 146 L C -0.035 176.765 176.870 -0.116 0.000 1.114 146 L CA -0.480 54.131 54.840 -0.382 0.000 0.804 146 L CB 0.910 42.677 42.059 -0.487 0.000 1.146 146 L HN 0.375 nan 8.230 nan 0.000 0.451 147 V N 0.537 120.548 119.914 0.160 0.000 2.735 147 V HA 0.428 4.547 4.120 -0.001 0.000 0.310 147 V C -0.975 175.418 176.094 0.499 0.000 1.061 147 V CA -0.685 61.804 62.300 0.316 0.000 0.913 147 V CB 2.085 34.014 31.823 0.177 0.000 1.005 147 V HN 0.871 nan 8.190 nan 0.000 0.428 148 c N 6.336 125.214 118.600 0.464 0.000 2.322 148 c HA 0.685 5.254 4.570 -0.001 0.000 0.324 148 c C -0.601 173.614 174.090 0.208 0.000 1.249 148 c CA -0.508 55.962 56.329 0.235 0.000 1.453 148 c CB -0.353 42.081 42.510 -0.126 0.000 2.145 148 c HN 0.861 nan 8.230 nan 0.000 0.466 149 L N 5.861 127.235 121.223 0.252 0.000 2.287 149 L HA 0.622 4.961 4.340 -0.001 0.000 0.287 149 L C 0.450 177.411 176.870 0.152 0.000 1.022 149 L CA -0.151 54.828 54.840 0.232 0.000 0.814 149 L CB 1.424 43.689 42.059 0.344 0.000 1.217 149 L HN 0.829 nan 8.230 nan 0.000 0.420 150 A N 2.653 125.560 122.820 0.144 0.000 2.260 150 A HA 0.764 5.083 4.320 -0.001 0.000 0.314 150 A C -0.099 177.693 177.584 0.347 0.000 1.257 150 A CA -0.381 51.747 52.037 0.151 0.000 0.871 150 A CB 0.743 19.741 19.000 -0.003 0.000 1.166 150 A HN 0.659 nan 8.150 nan 0.000 0.522 151 T N -0.863 113.882 114.554 0.318 0.000 2.916 151 T HA 0.657 5.006 4.350 -0.001 0.000 0.298 151 T C 0.601 175.437 174.700 0.226 0.000 1.031 151 T CA 0.031 62.293 62.100 0.270 0.000 0.993 151 T CB 1.395 70.356 68.868 0.156 0.000 1.045 151 T HN 2.311 nan 8.240 nan 0.000 0.454 152 G N 1.752 110.617 108.800 0.107 0.000 2.176 152 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.232 152 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.232 152 G C -0.080 174.872 174.900 0.087 0.000 0.986 152 G CA -0.086 45.023 45.100 0.014 0.000 0.643 152 G HN 1.333 nan 8.290 nan 0.000 0.522 153 F N -0.462 119.587 119.950 0.165 0.000 2.418 153 F HA 0.800 5.326 4.527 -0.001 0.000 0.341 153 F C -0.191 175.921 175.800 0.521 0.000 1.120 153 F CA -1.832 56.319 58.000 0.251 0.000 1.232 153 F CB 0.730 39.858 39.000 0.213 0.000 1.175 153 F HN 0.100 nan 8.300 nan 0.000 0.569 154 F N 4.697 124.971 119.950 0.540 0.000 2.604 154 F HA 0.574 5.101 4.527 -0.001 0.000 0.316 154 F C -2.753 173.404 175.800 0.595 0.000 1.136 154 F CA -2.459 55.854 58.000 0.523 0.000 0.989 154 F CB 2.108 41.329 39.000 0.369 0.000 1.258 154 F HN 0.363 nan 8.300 nan 0.000 0.451 155 P HA 0.176 nan 4.420 nan 0.000 0.293 155 P C -0.837 176.586 177.300 0.206 0.000 1.304 155 P CA -0.147 62.681 63.100 -0.452 0.000 0.767 155 P CB 0.610 32.003 31.700 -0.511 0.000 1.247 156 D N -2.162 118.213 120.400 -0.040 0.000 2.977 156 D HA -0.046 4.594 4.640 -0.001 0.000 0.241 156 D C -0.192 176.196 176.300 0.148 0.000 1.206 156 D CA 0.078 54.086 54.000 0.014 0.000 0.902 156 D CB -1.546 38.783 40.800 -0.785 0.000 1.131 156 D HN 0.357 nan 8.370 nan 0.000 0.447 157 H N 0.372 119.480 119.070 0.063 0.000 2.821 157 H HA 0.372 4.927 4.556 -0.001 0.000 0.262 157 H C -0.026 175.286 175.328 -0.027 0.000 1.402 157 H CA -0.853 55.197 56.048 0.003 0.000 1.293 157 H CB 0.638 30.359 29.762 -0.068 0.000 1.533 157 H HN 0.138 nan 8.280 nan 0.000 0.528 158 V N 0.269 120.215 119.914 0.053 0.000 2.962 158 V HA 0.534 4.653 4.120 -0.001 0.000 0.313 158 V C -0.398 175.696 176.094 0.001 0.000 1.099 158 V CA -1.100 61.162 62.300 -0.063 0.000 0.971 158 V CB 3.090 34.705 31.823 -0.346 0.000 1.028 158 V HN 0.523 nan 8.190 nan 0.000 0.430 159 E N 1.827 122.018 120.200 -0.014 0.000 2.244 159 E HA 0.585 4.934 4.350 -0.001 0.000 0.260 159 E C -1.555 175.041 176.600 -0.007 0.000 0.884 159 E CA -0.500 55.919 56.400 0.033 0.000 0.777 159 E CB 2.511 32.276 29.700 0.108 0.000 1.197 159 E HN 0.790 nan 8.360 nan 0.000 0.416 160 L N 2.843 124.064 121.223 -0.004 0.000 2.322 160 L HA 0.615 4.954 4.340 -0.001 0.000 0.279 160 L C -0.962 175.907 176.870 -0.001 0.000 1.036 160 L CA -0.163 54.653 54.840 -0.039 0.000 0.807 160 L CB 1.162 43.182 42.059 -0.065 0.000 1.226 160 L HN 0.620 nan 8.230 nan 0.000 0.433 161 S N 1.580 117.263 115.700 -0.027 0.000 2.533 161 S HA 0.516 4.985 4.470 -0.001 0.000 0.271 161 S C -1.613 172.947 174.600 -0.066 0.000 1.143 161 S CA -0.876 57.310 58.200 -0.024 0.000 0.891 161 S CB 0.724 63.926 63.200 0.003 0.000 1.105 161 S HN 0.540 nan 8.310 nan 0.000 0.468 162 W N 0.929 122.153 121.300 -0.127 0.000 2.438 162 W HA 0.685 5.344 4.660 -0.001 0.000 0.324 162 W C -1.098 175.280 176.519 -0.234 0.000 1.119 162 W CA -0.002 57.324 57.345 -0.032 0.000 1.221 162 W CB 1.073 30.519 29.460 -0.023 0.000 1.253 162 W HN 0.686 nan 8.180 nan 0.000 0.555 163 W N 2.805 124.263 121.300 0.264 0.000 2.619 163 W HA 0.555 5.215 4.660 -0.001 0.000 0.327 163 W C -1.272 175.355 176.519 0.181 0.000 1.027 163 W CA -0.931 56.506 57.345 0.154 0.000 1.233 163 W CB 1.196 30.701 29.460 0.075 0.000 1.370 163 W HN -0.177 nan 8.180 nan 0.000 0.453 164 V N 5.206 125.284 119.914 0.273 0.000 2.293 164 V HA 0.231 4.351 4.120 -0.001 0.000 0.275 164 V C -0.038 176.132 176.094 0.127 0.000 1.021 164 V CA -1.008 61.384 62.300 0.153 0.000 0.815 164 V CB 0.807 32.721 31.823 0.152 0.000 1.025 164 V HN 0.736 nan 8.190 nan 0.000 0.448 165 N N 3.964 122.714 118.700 0.084 0.000 2.780 165 N HA -0.192 4.547 4.740 -0.001 0.000 0.248 165 N C 1.134 176.701 175.510 0.094 0.000 1.102 165 N CA 1.331 54.413 53.050 0.054 0.000 0.697 165 N CB -1.241 37.276 38.487 0.050 0.000 1.028 165 N HN 1.467 nan 8.380 nan 0.000 0.554 166 G N -1.078 107.821 108.800 0.165 0.000 2.162 166 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.260 166 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.260 166 G C -0.089 175.057 174.900 0.410 0.000 0.976 166 G CA 0.772 46.004 45.100 0.220 0.000 0.655 166 G HN 0.411 nan 8.290 nan 0.000 0.533 167 K N 0.867 121.468 120.400 0.335 0.000 2.425 167 K HA 0.284 4.603 4.320 -0.001 0.000 0.259 167 K C 0.049 176.612 176.600 -0.061 0.000 0.978 167 K CA -0.591 55.804 56.287 0.180 0.000 0.883 167 K CB 1.379 33.932 32.500 0.088 0.000 1.110 167 K HN 0.446 nan 8.250 nan 0.000 0.436 168 E N 2.828 122.680 120.200 -0.579 0.000 2.417 168 E HA 0.038 4.387 4.350 -0.001 0.000 0.261 168 E C -0.309 175.932 176.600 -0.598 0.000 1.000 168 E CA -0.262 55.450 56.400 -1.148 0.000 0.919 168 E CB 0.655 29.360 29.700 -1.660 0.000 0.955 168 E HN 0.306 nan 8.360 nan 0.000 0.455 169 V N 2.637 122.243 119.914 -0.513 0.000 2.769 169 V HA 0.387 4.507 4.120 -0.001 0.000 0.312 169 V C 0.178 175.969 176.094 -0.505 0.000 1.058 169 V CA -0.427 61.668 62.300 -0.342 0.000 0.952 169 V CB 1.795 33.530 31.823 -0.147 0.000 1.019 169 V HN 0.833 nan 8.190 nan 0.000 0.445 170 H N 0.422 119.446 119.070 -0.078 0.000 3.067 170 H HA 0.295 4.850 4.556 -0.001 0.000 0.241 170 H C 1.208 176.502 175.328 -0.057 0.000 0.961 170 H CA 0.569 56.585 56.048 -0.053 0.000 1.123 170 H CB 0.867 30.599 29.762 -0.049 0.000 1.448 170 H HN 0.685 nan 8.280 nan 0.000 0.457 171 S N 0.166 115.888 115.700 0.037 0.000 2.537 171 S HA 0.271 4.740 4.470 -0.001 0.000 0.286 171 S C 1.335 175.891 174.600 -0.072 0.000 1.299 171 S CA 0.980 59.168 58.200 -0.021 0.000 1.067 171 S CB 0.040 63.214 63.200 -0.043 0.000 0.864 171 S HN 0.798 nan 8.310 nan 0.000 0.494 172 G N 2.871 111.626 108.800 -0.075 0.000 2.168 172 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.263 172 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.263 172 G C 0.073 174.886 174.900 -0.145 0.000 0.977 172 G CA 0.232 45.263 45.100 -0.115 0.000 0.659 172 G HN 0.874 nan 8.290 nan 0.000 0.533 173 V N 0.381 120.242 119.914 -0.089 0.000 2.439 173 V HA 0.626 4.745 4.120 -0.001 0.000 0.282 173 V C 0.509 176.608 176.094 0.008 0.000 1.039 173 V CA -0.055 62.208 62.300 -0.062 0.000 0.913 173 V CB 1.595 33.432 31.823 0.024 0.000 0.983 173 V HN 0.889 nan 8.190 nan 0.000 0.460 174 C N 5.026 124.346 119.300 0.034 0.000 2.522 174 C HA 0.740 5.199 4.460 -0.001 0.000 0.344 174 C C -0.086 174.977 174.990 0.122 0.000 1.104 174 C CA -0.125 58.928 59.018 0.058 0.000 1.317 174 C CB 0.412 28.161 27.740 0.014 0.000 1.896 174 C HN 0.928 nan 8.230 nan 0.000 0.443 175 T N 4.327 118.955 114.554 0.123 0.000 2.887 175 T HA 0.382 4.731 4.350 -0.001 0.000 0.288 175 T C -0.723 174.036 174.700 0.097 0.000 1.021 175 T CA -0.269 61.912 62.100 0.135 0.000 1.000 175 T CB 1.382 70.332 68.868 0.138 0.000 1.034 175 T HN 0.686 nan 8.240 nan 0.000 0.467 176 D N 3.362 123.821 120.400 0.099 0.000 2.487 176 D HA 0.064 4.703 4.640 -0.001 0.000 0.243 176 D C -1.229 175.116 176.300 0.074 0.000 1.154 176 D CA -1.066 52.985 54.000 0.085 0.000 0.876 176 D CB 1.480 42.340 40.800 0.100 0.000 1.161 176 D HN 0.235 nan 8.370 nan 0.000 0.478 177 P HA -0.110 nan 4.420 nan 0.000 0.215 177 P C 0.166 177.494 177.300 0.046 0.000 1.157 177 P CA 1.259 64.386 63.100 0.045 0.000 0.868 177 P CB 0.407 32.126 31.700 0.032 0.000 0.788 178 Q N -1.064 118.769 119.800 0.055 0.000 2.413 178 Q HA 0.387 4.727 4.340 -0.001 0.000 0.276 178 Q C -2.555 173.504 176.000 0.099 0.000 1.099 178 Q CA -2.403 53.434 55.803 0.058 0.000 0.814 178 Q CB 1.215 29.980 28.738 0.045 0.000 1.379 178 Q HN 0.083 nan 8.270 nan 0.000 0.436 179 P HA 0.179 nan 4.420 nan 0.000 0.272 179 P C -0.630 176.814 177.300 0.239 0.000 1.223 179 P CA -0.344 62.886 63.100 0.216 0.000 0.784 179 P CB 0.555 32.391 31.700 0.225 0.000 0.923 180 L N -0.518 120.849 121.223 0.239 0.000 2.322 180 L HA 0.584 4.924 4.340 -0.001 0.000 0.279 180 L C 0.045 177.011 176.870 0.159 0.000 1.036 180 L CA -1.020 53.931 54.840 0.184 0.000 0.807 180 L CB 1.098 43.220 42.059 0.106 0.000 1.226 180 L HN 0.124 nan 8.230 nan 0.000 0.433 181 K N 2.195 122.634 120.400 0.065 0.000 2.412 181 K HA 0.079 4.398 4.320 -0.001 0.000 0.281 181 K C 0.389 176.924 176.600 -0.108 0.000 1.027 181 K CA 0.071 56.265 56.287 -0.154 0.000 0.989 181 K CB 1.075 33.476 32.500 -0.165 0.000 0.935 181 K HN 0.720 nan 8.250 nan 0.000 0.475 182 E N 1.866 121.972 120.200 -0.157 0.000 2.230 182 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 182 E C -0.099 176.442 176.600 -0.097 0.000 0.987 182 E CA 0.874 57.212 56.400 -0.104 0.000 0.841 182 E CB 0.322 29.954 29.700 -0.114 0.000 0.783 182 E HN 0.439 nan 8.360 nan 0.000 0.481 183 Q N -0.243 119.482 119.800 -0.124 0.000 3.090 183 Q HA 0.137 4.477 4.340 -0.001 0.000 0.241 183 Q C -2.223 173.721 176.000 -0.094 0.000 0.958 183 Q CA -1.506 54.238 55.803 -0.099 0.000 0.715 183 Q CB 1.663 30.338 28.738 -0.106 0.000 1.298 183 Q HN -0.022 nan 8.270 nan 0.000 0.468 184 P HA -0.236 nan 4.420 nan 0.000 0.216 184 P C 0.908 178.184 177.300 -0.040 0.000 1.153 184 P CA 1.394 64.464 63.100 -0.050 0.000 0.858 184 P CB 0.345 32.029 31.700 -0.027 0.000 0.789 185 A N -1.878 120.921 122.820 -0.036 0.000 2.119 185 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 185 A C 0.901 178.466 177.584 -0.030 0.000 1.152 185 A CA 0.467 52.488 52.037 -0.026 0.000 0.708 185 A CB -0.970 18.017 19.000 -0.022 0.000 0.805 185 A HN 0.083 nan 8.150 nan 0.000 0.460 186 L N 1.409 122.603 121.223 -0.049 0.000 2.319 186 L HA 0.237 4.576 4.340 -0.001 0.000 0.280 186 L C -0.400 176.439 176.870 -0.051 0.000 1.099 186 L CA -0.279 54.527 54.840 -0.056 0.000 0.828 186 L CB 0.296 42.306 42.059 -0.082 0.000 1.150 186 L HN 0.182 nan 8.230 nan 0.000 0.442 187 N N 3.299 121.982 118.700 -0.028 0.000 2.412 187 N HA 0.010 4.750 4.740 -0.001 0.000 0.258 187 N C -0.165 175.332 175.510 -0.021 0.000 1.236 187 N CA 0.406 53.455 53.050 -0.001 0.000 0.882 187 N CB 0.004 38.499 38.487 0.012 0.000 1.066 187 N HN 0.426 nan 8.380 nan 0.000 0.465 188 D N -0.768 119.662 120.400 0.050 0.000 2.723 188 D HA -0.190 4.449 4.640 -0.001 0.000 0.236 188 D C -0.383 175.816 176.300 -0.168 0.000 1.138 188 D CA 0.651 54.707 54.000 0.093 0.000 0.676 188 D CB -1.264 39.532 40.800 -0.007 0.000 1.069 188 D HN 0.429 nan 8.370 nan 0.000 0.430 189 S N -0.777 114.830 115.700 -0.156 0.000 2.573 189 S HA 0.245 4.714 4.470 -0.001 0.000 0.277 189 S C 0.706 175.121 174.600 -0.308 0.000 1.346 189 S CA -0.314 57.729 58.200 -0.262 0.000 1.034 189 S CB 0.816 63.856 63.200 -0.265 0.000 0.879 189 S HN 0.198 nan 8.310 nan 0.000 0.528 190 R N 1.551 121.887 120.500 -0.273 0.000 2.594 190 R HA 0.296 4.635 4.340 -0.001 0.000 0.272 190 R C -0.873 175.206 176.300 -0.369 0.000 1.074 190 R CA 0.015 56.007 56.100 -0.180 0.000 1.105 190 R CB 0.372 30.556 30.300 -0.193 0.000 1.008 190 R HN 0.591 nan 8.270 nan 0.000 0.472 191 Y N -0.114 119.943 120.300 -0.404 0.000 2.488 191 Y HA 0.613 5.162 4.550 -0.001 0.000 0.325 191 Y C 0.368 175.859 175.900 -0.682 0.000 1.204 191 Y CA -0.702 57.049 58.100 -0.582 0.000 1.229 191 Y CB 1.713 39.732 38.460 -0.736 0.000 1.274 191 Y HN 0.584 nan 8.280 nan 0.000 0.493 192 A N 1.548 124.348 122.820 -0.032 0.000 2.498 192 A HA 0.830 5.149 4.320 -0.001 0.000 0.298 192 A C -2.195 175.618 177.584 0.381 0.000 1.075 192 A CA -0.662 51.511 52.037 0.228 0.000 0.714 192 A CB 1.677 20.756 19.000 0.131 0.000 1.299 192 A HN 0.639 nan 8.150 nan 0.000 0.407 193 L N 1.232 122.706 121.223 0.419 0.000 2.493 193 L HA 0.698 5.037 4.340 -0.001 0.000 0.265 193 L C -0.080 176.907 176.870 0.196 0.000 0.954 193 L CA 0.196 55.214 54.840 0.296 0.000 0.844 193 L CB 2.253 44.490 42.059 0.297 0.000 1.302 193 L HN 1.003 nan 8.230 nan 0.000 0.405 194 S N 2.546 118.340 115.700 0.156 0.000 2.621 194 S HA 0.936 5.405 4.470 -0.001 0.000 0.302 194 S C -0.581 174.115 174.600 0.160 0.000 1.093 194 S CA -0.445 57.843 58.200 0.147 0.000 1.017 194 S CB 1.867 65.136 63.200 0.116 0.000 1.077 194 S HN 0.817 nan 8.310 nan 0.000 0.517 195 S N 0.405 116.237 115.700 0.220 0.000 2.556 195 S HA 0.711 5.180 4.470 -0.001 0.000 0.271 195 S C -1.583 173.260 174.600 0.405 0.000 1.135 195 S CA -0.918 57.475 58.200 0.321 0.000 0.858 195 S CB 1.168 64.618 63.200 0.417 0.000 1.114 195 S HN 0.846 nan 8.310 nan 0.000 0.468 196 R N 1.426 122.076 120.500 0.251 0.000 2.670 196 R HA 0.734 5.074 4.340 -0.001 0.000 0.289 196 R C -1.497 174.614 176.300 -0.315 0.000 0.965 196 R CA -0.765 55.346 56.100 0.019 0.000 0.899 196 R CB 1.669 31.947 30.300 -0.036 0.000 1.173 196 R HN 0.426 nan 8.270 nan 0.000 0.456 197 L N 1.604 122.383 121.223 -0.740 0.000 2.349 197 L HA 0.525 4.865 4.340 -0.001 0.000 0.278 197 L C -1.020 175.527 176.870 -0.539 0.000 0.996 197 L CA -0.419 53.888 54.840 -0.888 0.000 0.825 197 L CB 1.558 42.633 42.059 -1.641 0.000 1.243 197 L HN 0.599 nan 8.230 nan 0.000 0.412 198 R N 4.807 125.101 120.500 -0.343 0.000 2.337 198 R HA 0.752 5.091 4.340 -0.001 0.000 0.319 198 R C -1.221 174.978 176.300 -0.168 0.000 0.954 198 R CA -0.548 55.411 56.100 -0.236 0.000 0.840 198 R CB 1.200 31.400 30.300 -0.166 0.000 1.164 198 R HN 0.650 nan 8.270 nan 0.000 0.472 199 V N 0.888 120.731 119.914 -0.119 0.000 3.019 199 V HA 0.625 4.744 4.120 -0.001 0.000 0.317 199 V C 0.078 176.203 176.094 0.051 0.000 1.094 199 V CA -1.048 61.236 62.300 -0.026 0.000 1.000 199 V CB 1.830 33.718 31.823 0.109 0.000 1.060 199 V HN 0.815 nan 8.190 nan 0.000 0.443 200 S N 1.356 117.105 115.700 0.082 0.000 2.562 200 S HA 0.444 4.913 4.470 -0.001 0.000 0.281 200 S C 1.390 176.131 174.600 0.234 0.000 1.333 200 S CA 0.049 58.324 58.200 0.125 0.000 1.052 200 S CB 0.963 64.226 63.200 0.105 0.000 0.884 200 S HN 1.873 nan 8.310 nan 0.000 0.506 201 A N 3.143 126.077 122.820 0.191 0.000 1.903 201 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 201 A C 2.555 180.295 177.584 0.260 0.000 1.191 201 A CA 2.565 54.749 52.037 0.245 0.000 0.638 201 A CB -2.186 16.917 19.000 0.172 0.000 0.823 201 A HN 1.278 nan 8.150 nan 0.000 0.451 202 T N -3.300 111.374 114.554 0.200 0.000 2.720 202 T HA -0.230 4.120 4.350 -0.001 0.000 0.268 202 T C 1.712 176.536 174.700 0.206 0.000 1.037 202 T CA 1.729 63.927 62.100 0.163 0.000 1.144 202 T CB -0.579 68.369 68.868 0.133 0.000 0.864 202 T HN 0.364 nan 8.240 nan 0.000 0.444 203 F N 0.756 120.801 119.950 0.158 0.000 2.102 203 F HA 0.052 4.579 4.527 -0.001 0.000 0.298 203 F C 2.412 178.415 175.800 0.338 0.000 1.105 203 F CA 1.403 59.530 58.000 0.211 0.000 1.239 203 F CB -0.440 38.691 39.000 0.219 0.000 0.991 203 F HN 0.337 nan 8.300 nan 0.000 0.474 204 W N 1.376 122.871 121.300 0.325 0.000 2.381 204 W HA -0.190 4.469 4.660 -0.001 0.000 0.301 204 W C 1.301 177.899 176.519 0.131 0.000 1.205 204 W CA 1.267 58.741 57.345 0.215 0.000 1.285 204 W CB -0.551 28.939 29.460 0.050 0.000 1.133 204 W HN 0.107 nan 8.180 nan 0.000 0.521 205 Q N 0.774 120.498 119.800 -0.126 0.000 2.452 205 Q HA -0.078 4.261 4.340 -0.001 0.000 0.214 205 Q C -0.100 175.777 176.000 -0.206 0.000 0.966 205 Q CA 0.173 55.818 55.803 -0.264 0.000 0.964 205 Q CB -0.469 28.231 28.738 -0.062 0.000 0.992 205 Q HN 0.019 nan 8.270 nan 0.000 0.517 206 N N 0.571 119.148 118.700 -0.204 0.000 2.558 206 N HA 0.154 4.893 4.740 -0.001 0.000 0.242 206 N C -2.322 173.094 175.510 -0.158 0.000 0.979 206 N CA -2.231 50.718 53.050 -0.168 0.000 0.931 206 N CB 1.455 39.830 38.487 -0.186 0.000 1.122 206 N HN -0.145 nan 8.380 nan 0.000 0.508 207 P HA 0.002 nan 4.420 nan 0.000 0.228 207 P C 0.758 178.088 177.300 0.049 0.000 1.151 207 P CA 0.834 63.901 63.100 -0.055 0.000 0.770 207 P CB 0.322 31.961 31.700 -0.103 0.000 0.786 208 R N -1.005 119.499 120.500 0.006 0.000 2.276 208 R HA 0.053 4.393 4.340 -0.001 0.000 0.203 208 R C 0.388 176.769 176.300 0.135 0.000 1.017 208 R CA 0.349 56.487 56.100 0.062 0.000 1.010 208 R CB -0.542 29.754 30.300 -0.006 0.000 0.900 208 R HN 0.413 nan 8.270 nan 0.000 0.469 209 N N 0.803 119.511 118.700 0.014 0.000 2.479 209 N HA 0.047 4.786 4.740 -0.001 0.000 0.285 209 N C -0.887 174.512 175.510 -0.185 0.000 1.075 209 N CA -0.292 52.634 53.050 -0.206 0.000 0.967 209 N CB 0.944 39.057 38.487 -0.624 0.000 1.137 209 N HN 0.064 nan 8.380 nan 0.000 0.472 210 H N 2.692 121.455 119.070 -0.513 0.000 2.457 210 H HA 0.325 4.880 4.556 -0.001 0.000 0.335 210 H C -1.342 173.622 175.328 -0.607 0.000 1.115 210 H CA -0.379 55.229 56.048 -0.732 0.000 1.219 210 H CB 0.655 29.916 29.762 -0.834 0.000 1.471 210 H HN 0.427 nan 8.280 nan 0.000 0.491 211 F N 3.833 123.535 119.950 -0.413 0.000 2.493 211 F HA 0.420 4.946 4.527 -0.001 0.000 0.329 211 F C 0.418 176.171 175.800 -0.078 0.000 1.126 211 F CA -0.714 57.281 58.000 -0.007 0.000 0.937 211 F CB 1.510 40.614 39.000 0.173 0.000 1.146 211 F HN 0.337 nan 8.300 nan 0.000 0.442 212 R N 2.408 123.124 120.500 0.360 0.000 2.575 212 R HA 0.679 5.018 4.340 -0.001 0.000 0.293 212 R C -1.809 174.597 176.300 0.178 0.000 0.983 212 R CA -0.528 55.714 56.100 0.235 0.000 0.887 212 R CB 1.730 32.189 30.300 0.265 0.000 1.184 212 R HN 0.844 nan 8.270 nan 0.000 0.445 213 c N 4.950 123.460 118.600 -0.150 0.000 2.271 213 c HA 0.396 4.965 4.570 -0.001 0.000 0.323 213 c C -0.386 173.555 174.090 -0.249 0.000 1.245 213 c CA -0.347 55.670 56.329 -0.520 0.000 1.548 213 c CB 0.743 42.657 42.510 -0.995 0.000 2.214 213 c HN 0.912 nan 8.230 nan 0.000 0.477 214 Q N 4.756 124.497 119.800 -0.100 0.000 2.290 214 Q HA 0.662 5.001 4.340 -0.001 0.000 0.259 214 Q C -1.534 174.416 176.000 -0.083 0.000 0.941 214 Q CA -0.401 55.362 55.803 -0.065 0.000 0.912 214 Q CB 1.526 30.261 28.738 -0.005 0.000 1.244 214 Q HN 0.687 nan 8.270 nan 0.000 0.441 215 V N 4.365 124.210 119.914 -0.114 0.000 2.376 215 V HA 0.178 4.297 4.120 -0.001 0.000 0.287 215 V C -0.498 175.526 176.094 -0.116 0.000 1.015 215 V CA -0.757 61.469 62.300 -0.122 0.000 0.834 215 V CB 1.335 33.063 31.823 -0.158 0.000 1.001 215 V HN 0.794 nan 8.190 nan 0.000 0.428 216 Q N 4.029 123.756 119.800 -0.120 0.000 2.288 216 Q HA 0.425 4.764 4.340 -0.001 0.000 0.258 216 Q C -1.261 174.596 176.000 -0.238 0.000 0.957 216 Q CA 0.097 55.775 55.803 -0.209 0.000 0.919 216 Q CB 1.042 29.633 28.738 -0.245 0.000 1.185 216 Q HN 0.596 nan 8.270 nan 0.000 0.408 217 F N 4.537 124.232 119.950 -0.424 0.000 2.469 217 F HA 0.485 5.011 4.527 -0.001 0.000 0.332 217 F C -1.634 173.875 175.800 -0.486 0.000 1.103 217 F CA -0.866 56.928 58.000 -0.343 0.000 0.979 217 F CB 0.978 39.862 39.000 -0.195 0.000 1.137 217 F HN 0.552 nan 8.300 nan 0.000 0.463 218 Y N 5.086 124.851 120.300 -0.892 0.000 2.369 218 Y HA 0.587 5.136 4.550 -0.001 0.000 0.337 218 Y C 0.579 175.818 175.900 -1.102 0.000 0.961 218 Y CA -0.181 57.463 58.100 -0.760 0.000 1.186 218 Y CB 1.316 39.429 38.460 -0.579 0.000 1.139 218 Y HN 0.774 nan 8.280 nan 0.000 0.494 219 G N 2.295 110.773 108.800 -0.537 0.000 3.356 219 G HA2 0.498 4.457 3.960 -0.001 0.000 0.178 219 G HA3 0.498 4.457 3.960 -0.001 0.000 0.178 219 G C -0.673 174.174 174.900 -0.090 0.000 1.130 219 G CA -0.879 44.070 45.100 -0.253 0.000 0.800 219 G HN 0.389 nan 8.290 nan 0.000 0.669 220 L N 1.274 122.478 121.223 -0.033 0.000 2.456 220 L HA 0.444 4.783 4.340 -0.001 0.000 0.257 220 L C 1.009 177.859 176.870 -0.032 0.000 1.162 220 L CA -0.598 54.219 54.840 -0.039 0.000 0.808 220 L CB 1.512 43.531 42.059 -0.066 0.000 1.136 220 L HN 0.620 nan 8.230 nan 0.000 0.466 221 S N -0.878 114.814 115.700 -0.013 0.000 2.738 221 S HA 0.167 4.636 4.470 -0.001 0.000 0.284 221 S C 0.690 175.286 174.600 -0.006 0.000 1.146 221 S CA -0.688 57.509 58.200 -0.004 0.000 0.997 221 S CB 1.610 64.815 63.200 0.008 0.000 1.081 221 S HN 0.678 nan 8.310 nan 0.000 0.553 222 E N 0.769 120.968 120.200 -0.001 0.000 2.106 222 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 222 E C 1.551 178.160 176.600 0.015 0.000 0.984 222 E CA 1.221 57.623 56.400 0.003 0.000 0.806 222 E CB -0.444 29.258 29.700 0.002 0.000 0.750 222 E HN 0.733 nan 8.360 nan 0.000 0.458 223 N N 0.811 119.520 118.700 0.015 0.000 2.309 223 N HA -0.089 4.650 4.740 -0.001 0.000 0.182 223 N C -0.027 175.502 175.510 0.032 0.000 1.018 223 N CA 0.529 53.591 53.050 0.020 0.000 0.876 223 N CB 0.150 38.645 38.487 0.014 0.000 0.972 223 N HN 0.054 nan 8.380 nan 0.000 0.434 224 D N 1.037 121.459 120.400 0.037 0.000 2.424 224 D HA -0.032 4.607 4.640 -0.001 0.000 0.244 224 D C -0.248 176.111 176.300 0.098 0.000 1.134 224 D CA 0.289 54.325 54.000 0.060 0.000 0.881 224 D CB 0.714 41.546 40.800 0.055 0.000 1.191 224 D HN 0.295 nan 8.370 nan 0.000 0.445 225 E N 1.709 121.980 120.200 0.117 0.000 2.354 225 E HA 0.194 4.543 4.350 -0.001 0.000 0.269 225 E C -0.963 175.801 176.600 0.273 0.000 1.036 225 E CA -0.500 55.986 56.400 0.143 0.000 0.876 225 E CB 1.146 30.898 29.700 0.087 0.000 1.009 225 E HN 0.419 nan 8.360 nan 0.000 0.416 226 W N 4.130 125.427 121.300 -0.005 0.000 3.326 226 W HA 0.170 4.829 4.660 -0.001 0.000 0.333 226 W C -1.500 175.012 176.519 -0.013 0.000 1.108 226 W CA -0.594 56.745 57.345 -0.011 0.000 1.245 226 W CB 1.668 31.120 29.460 -0.014 0.000 1.331 226 W HN 0.594 nan 8.180 nan 0.000 0.464 227 T N 2.199 116.445 114.554 -0.513 0.000 3.418 227 T HA 0.386 4.735 4.350 -0.001 0.000 0.315 227 T C -0.594 173.740 174.700 -0.611 0.000 1.447 227 T CA -0.356 61.495 62.100 -0.415 0.000 1.641 227 T CB 1.140 69.880 68.868 -0.213 0.000 0.904 227 T HN 0.395 nan 8.240 nan 0.000 0.640 228 Q N 0.684 119.992 119.800 -0.821 0.000 2.605 228 Q HA 0.366 4.705 4.340 -0.001 0.000 0.296 228 Q C 0.086 175.967 176.000 -0.198 0.000 1.056 228 Q CA -0.719 54.728 55.803 -0.594 0.000 0.778 228 Q CB 2.219 30.388 28.738 -0.948 0.000 1.497 228 Q HN 0.396 nan 8.270 nan 0.000 0.443 229 D N 0.834 121.177 120.400 -0.095 0.000 2.078 229 D HA -0.128 4.511 4.640 -0.001 0.000 0.193 229 D C 0.871 177.219 176.300 0.079 0.000 0.990 229 D CA 1.334 55.334 54.000 -0.001 0.000 0.827 229 D CB 0.065 40.870 40.800 0.008 0.000 0.975 229 D HN 0.459 nan 8.370 nan 0.000 0.451 230 R N 1.252 121.835 120.500 0.138 0.000 2.747 230 R HA 0.493 4.833 4.340 -0.001 0.000 0.278 230 R C 0.137 176.600 176.300 0.273 0.000 1.153 230 R CA -0.592 55.613 56.100 0.174 0.000 1.206 230 R CB 0.305 30.698 30.300 0.155 0.000 1.161 230 R HN -0.043 nan 8.270 nan 0.000 0.589 231 A N 0.766 123.670 122.820 0.140 0.000 2.386 231 A HA 0.104 4.423 4.320 -0.001 0.000 0.248 231 A C -0.066 177.438 177.584 -0.134 0.000 1.082 231 A CA -0.407 51.667 52.037 0.062 0.000 0.789 231 A CB 0.192 19.182 19.000 -0.017 0.000 1.025 231 A HN 0.717 nan 8.150 nan 0.000 0.490 232 K N 1.996 122.185 120.400 -0.352 0.000 2.382 232 K HA 0.193 4.512 4.320 -0.001 0.000 0.286 232 K C -2.270 173.911 176.600 -0.698 0.000 1.062 232 K CA -1.362 54.311 56.287 -1.024 0.000 1.000 232 K CB 0.230 32.378 32.500 -0.588 0.000 0.954 232 K HN 0.285 nan 8.250 nan 0.000 0.470 233 P HA -0.024 nan 4.420 nan 0.000 0.235 233 P C -0.539 176.663 177.300 -0.164 0.000 1.765 233 P CA -0.274 62.576 63.100 -0.417 0.000 1.034 233 P CB -0.177 31.270 31.700 -0.422 0.000 1.984 234 V N -1.168 118.660 119.914 -0.142 0.000 2.953 234 V HA 0.350 4.469 4.120 -0.001 0.000 0.304 234 V C 0.561 176.693 176.094 0.063 0.000 1.073 234 V CA -0.509 61.760 62.300 -0.052 0.000 1.064 234 V CB 0.112 31.885 31.823 -0.084 0.000 1.047 234 V HN 0.128 nan 8.190 nan 0.000 0.478 235 T N 5.011 119.576 114.554 0.019 0.000 2.800 235 T HA 0.239 4.588 4.350 -0.001 0.000 0.283 235 T C 0.057 174.731 174.700 -0.043 0.000 0.999 235 T CA 0.803 62.878 62.100 -0.042 0.000 1.176 235 T CB -0.708 68.109 68.868 -0.085 0.000 0.973 235 T HN 1.057 nan 8.240 nan 0.000 0.519 236 Q N 2.272 122.050 119.800 -0.038 0.000 2.630 236 Q HA 0.623 4.962 4.340 -0.001 0.000 0.295 236 Q C -1.629 174.317 176.000 -0.092 0.000 0.944 236 Q CA -1.122 54.645 55.803 -0.060 0.000 0.766 236 Q CB 1.423 30.135 28.738 -0.042 0.000 1.471 236 Q HN 0.496 nan 8.270 nan 0.000 0.416 237 I N 1.707 122.218 120.570 -0.100 0.000 2.362 237 I HA 0.427 4.596 4.170 -0.001 0.000 0.289 237 I C -0.892 175.164 176.117 -0.101 0.000 0.994 237 I CA -1.168 60.065 61.300 -0.111 0.000 1.158 237 I CB 1.952 39.877 38.000 -0.125 0.000 1.315 237 I HN 0.375 nan 8.210 nan 0.000 0.451 238 V N 5.566 125.419 119.914 -0.102 0.000 2.417 238 V HA 0.557 4.676 4.120 -0.001 0.000 0.291 238 V C -0.040 175.990 176.094 -0.106 0.000 1.024 238 V CA -0.337 61.904 62.300 -0.099 0.000 0.861 238 V CB 1.693 33.457 31.823 -0.099 0.000 0.985 238 V HN 0.881 nan 8.190 nan 0.000 0.436 239 S N 3.313 118.953 115.700 -0.099 0.000 2.564 239 S HA 0.961 5.430 4.470 -0.001 0.000 0.274 239 S C -0.733 173.815 174.600 -0.087 0.000 1.124 239 S CA -0.426 57.710 58.200 -0.107 0.000 0.869 239 S CB 2.293 65.423 63.200 -0.116 0.000 1.105 239 S HN 1.372 nan 8.310 nan 0.000 0.472 240 A N 1.365 124.126 122.820 -0.097 0.000 2.435 240 A HA 0.876 5.195 4.320 -0.001 0.000 0.304 240 A C -0.472 177.073 177.584 -0.066 0.000 1.064 240 A CA -0.757 51.232 52.037 -0.080 0.000 0.727 240 A CB 1.433 20.369 19.000 -0.106 0.000 1.284 240 A HN 1.040 nan 8.150 nan 0.000 0.415 241 E N 0.558 120.730 120.200 -0.047 0.000 2.378 241 E HA 0.856 5.205 4.350 -0.001 0.000 0.265 241 E C -0.697 175.848 176.600 -0.092 0.000 0.932 241 E CA -0.895 55.448 56.400 -0.095 0.000 0.795 241 E CB 2.218 31.865 29.700 -0.089 0.000 1.296 241 E HN 1.315 nan 8.360 nan 0.000 0.438 242 A N 0.396 123.097 122.820 -0.200 0.000 2.612 242 A HA 0.587 4.906 4.320 -0.001 0.000 0.293 242 A C -2.215 175.282 177.584 -0.145 0.000 1.075 242 A CA -0.918 51.119 52.037 -0.000 0.000 0.680 242 A CB 0.819 19.947 19.000 0.214 0.000 1.279 242 A HN 0.609 nan 8.150 nan 0.000 0.411 243 W N 0.167 121.557 121.300 0.152 0.000 2.647 243 W HA 0.574 5.234 4.660 -0.001 0.000 0.353 243 W C 0.839 177.373 176.519 0.025 0.000 1.080 243 W CA -0.000 57.412 57.345 0.112 0.000 1.208 243 W CB 1.635 31.110 29.460 0.025 0.000 1.396 243 W HN 1.067 nan 8.180 nan 0.000 0.573 244 G N 1.840 110.725 108.800 0.141 0.000 2.398 244 G HA2 0.355 4.314 3.960 -0.001 0.000 0.246 244 G HA3 0.355 4.314 3.960 -0.001 0.000 0.246 244 G C -0.683 173.823 174.900 -0.657 0.000 1.289 244 G CA -0.491 44.248 45.100 -0.601 0.000 0.869 244 G HN 0.342 nan 8.290 nan 0.000 0.543 245 R N 0.899 120.723 120.500 -1.126 0.000 2.294 245 R HA 0.576 4.915 4.340 -0.001 0.000 0.319 245 R C 0.605 176.655 176.300 -0.417 0.000 0.984 245 R CA -0.024 55.775 56.100 -0.503 0.000 0.861 245 R CB 1.421 31.593 30.300 -0.213 0.000 1.104 245 R HN 0.723 nan 8.270 nan 0.000 0.451 246 A N 2.061 124.749 122.820 -0.221 0.000 2.272 246 A HA 0.229 4.548 4.320 -0.001 0.000 0.275 246 A C -0.059 177.480 177.584 -0.075 0.000 1.096 246 A CA -0.360 51.590 52.037 -0.145 0.000 0.822 246 A CB 0.264 19.203 19.000 -0.102 0.000 1.088 246 A HN 0.690 nan 8.150 nan 0.000 0.495 247 D N 0.000 120.376 120.400 -0.040 0.000 6.856 247 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 247 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 247 D CB 0.000 40.807 40.800 0.011 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683