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 1flh_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDEQPLENYL DMEYFGTIGI GTPAQDFTVV FDTGSSNLWV PSVYcSSLAc DATA SEQUENCE TNHNRFNPED SSTYQSTSET VSITYGTGSM TGILGYDTVQ VGGISDTNQI DATA SEQUENCE FGLSETEPGS FLYYAPFDGI LGLAYPSISS SGATPVFDNI WNQGLVSQDL DATA SEQUENCE FSVYLSADDQ SGSVVIFGGI DSSYYTGSLN WVPVTVEGYW QITVDSITMN DATA SEQUENCE GEAIAcAEGc QAIVDTGTSL LTGPTSPIAN IQSDIGASEN SDGDMVVScS DATA SEQUENCE AISSLPDIVF TINGVQYPVP PSAYILQSEG ScISGFQGMN VPTESGELWI DATA SEQUENCE LGDVFIRQYF TVFDRANNQV GLAPVA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.199 176.094 0.175 0.000 1.182 1 V CA 0.000 62.404 62.300 0.173 0.000 1.235 1 V CB 0.000 31.908 31.823 0.142 0.000 1.184 2 D N 3.880 124.414 120.400 0.224 0.000 2.280 2 D HA 0.445 4.540 4.640 -0.907 0.000 0.243 2 D C -0.171 176.280 176.300 0.251 0.000 1.129 2 D CA 0.051 54.191 54.000 0.234 0.000 0.848 2 D CB 1.919 42.887 40.800 0.280 0.000 1.107 2 D HN 0.637 nan 8.370 nan 0.000 0.471 3 E N 1.442 121.747 120.200 0.176 0.000 2.183 3 E HA 0.253 4.059 4.350 -0.907 0.000 0.271 3 E C -0.590 176.064 176.600 0.089 0.000 0.919 3 E CA -0.832 55.635 56.400 0.112 0.000 0.781 3 E CB 2.020 31.772 29.700 0.087 0.000 1.140 3 E HN 0.117 nan 8.360 nan 0.000 0.402 4 Q N 3.994 123.795 119.800 0.002 0.000 2.413 4 Q HA 0.259 4.054 4.340 -0.907 0.000 0.258 4 Q C -2.517 173.373 176.000 -0.184 0.000 1.037 4 Q CA -2.359 53.407 55.803 -0.063 0.000 0.764 4 Q CB 1.002 29.681 28.738 -0.099 0.000 1.217 4 Q HN 0.177 nan 8.270 nan 0.000 0.490 5 P HA 0.069 nan 4.420 nan 0.000 0.271 5 P C -0.811 176.390 177.300 -0.165 0.000 1.218 5 P CA 0.083 63.119 63.100 -0.106 0.000 0.780 5 P CB 1.056 32.737 31.700 -0.032 0.000 0.901 6 L N 0.946 122.064 121.223 -0.175 0.000 2.341 6 L HA 0.453 4.249 4.340 -0.907 0.000 0.267 6 L C 0.597 177.375 176.870 -0.154 0.000 1.009 6 L CA -0.953 53.776 54.840 -0.186 0.000 0.819 6 L CB 2.018 43.952 42.059 -0.209 0.000 1.323 6 L HN 0.299 nan 8.230 nan 0.000 0.425 7 E N 2.573 122.609 120.200 -0.273 0.000 2.146 7 E HA 0.102 3.908 4.350 -0.907 0.000 0.282 7 E C -1.088 175.248 176.600 -0.439 0.000 0.989 7 E CA -0.450 55.760 56.400 -0.317 0.000 0.799 7 E CB 1.340 30.840 29.700 -0.334 0.000 1.088 7 E HN 0.406 nan 8.360 nan 0.000 0.397 8 N N 4.431 122.988 118.700 -0.237 0.000 2.442 8 N HA -0.059 4.137 4.740 -0.907 0.000 0.265 8 N C -1.497 173.833 175.510 -0.300 0.000 1.138 8 N CA 0.042 52.886 53.050 -0.344 0.000 0.956 8 N CB 0.142 38.555 38.487 -0.123 0.000 1.067 8 N HN 0.409 nan 8.380 nan 0.000 0.474 9 Y N 5.931 125.917 120.300 -0.524 0.000 2.478 9 Y HA 0.296 4.297 4.550 -0.915 0.000 0.329 9 Y C 0.754 176.546 175.900 -0.180 0.000 0.967 9 Y CA -0.611 57.358 58.100 -0.218 0.000 1.255 9 Y CB 0.129 38.608 38.460 0.031 0.000 1.103 9 Y HN 0.587 nan 8.280 nan 0.000 0.497 10 L N 5.351 126.284 121.223 -0.483 0.000 4.111 10 L HA -0.448 3.348 4.340 -0.907 0.000 0.428 10 L C 0.361 177.107 176.870 -0.205 0.000 1.149 10 L CA 1.085 55.707 54.840 -0.363 0.000 0.981 10 L CB -1.210 40.574 42.059 -0.458 0.000 1.914 10 L HN 0.729 nan 8.230 nan 0.000 1.016 11 D N -2.940 117.316 120.400 -0.239 0.000 2.978 11 D HA -0.245 3.851 4.640 -0.907 0.000 0.205 11 D C 1.220 177.454 176.300 -0.110 0.000 1.093 11 D CA 1.917 55.817 54.000 -0.166 0.000 1.006 11 D CB -0.384 40.390 40.800 -0.042 0.000 1.116 11 D HN 0.410 nan 8.370 nan 0.000 0.419 12 M N -0.430 119.117 119.600 -0.088 0.000 2.486 12 M HA 0.239 4.174 4.480 -0.907 0.000 0.264 12 M C 0.547 176.901 176.300 0.091 0.000 1.125 12 M CA 0.906 56.237 55.300 0.052 0.000 1.144 12 M CB 0.033 32.701 32.600 0.114 0.000 1.353 12 M HN -0.008 nan 8.290 nan 0.000 0.466 13 E N -0.951 119.245 120.200 -0.007 0.000 2.340 13 E HA 0.475 4.281 4.350 -0.907 0.000 0.273 13 E C -1.757 174.640 176.600 -0.337 0.000 0.891 13 E CA -0.367 56.084 56.400 0.085 0.000 0.757 13 E CB 2.537 32.508 29.700 0.450 0.000 1.231 13 E HN 0.028 nan 8.360 nan 0.000 0.439 14 Y N 2.382 122.712 120.300 0.050 0.000 2.329 14 Y HA 0.498 4.606 4.550 -0.736 0.000 0.328 14 Y C -0.894 174.957 175.900 -0.082 0.000 0.992 14 Y CA -0.939 57.053 58.100 -0.180 0.000 1.151 14 Y CB 0.893 39.268 38.460 -0.142 0.000 1.150 14 Y HN 0.368 nan 8.280 nan 0.000 0.450 15 F N -0.251 119.786 119.950 0.144 0.000 2.643 15 F HA 1.026 5.022 4.527 -0.884 0.000 0.314 15 F C -0.165 175.737 175.800 0.169 0.000 1.096 15 F CA -1.655 56.435 58.000 0.150 0.000 0.953 15 F CB 1.338 40.374 39.000 0.060 0.000 1.345 15 F HN 0.535 nan 8.300 nan 0.000 0.468 16 G N -0.570 108.556 108.800 0.542 0.000 2.630 16 G HA2 0.571 3.986 3.960 -0.907 0.000 0.296 16 G HA3 0.571 3.986 3.960 -0.907 0.000 0.296 16 G C -1.747 173.399 174.900 0.410 0.000 1.285 16 G CA -1.091 44.227 45.100 0.364 0.000 0.958 16 G HN 0.689 nan 8.290 nan 0.000 0.479 17 T N 1.219 115.931 114.554 0.263 0.000 2.733 17 T HA 0.501 4.306 4.350 -0.907 0.000 0.294 17 T C 0.356 175.168 174.700 0.188 0.000 0.956 17 T CA -0.015 62.206 62.100 0.200 0.000 0.987 17 T CB 0.206 69.153 68.868 0.131 0.000 0.920 17 T HN 0.576 nan 8.240 nan 0.000 0.470 18 I N -0.131 120.543 120.570 0.174 0.000 3.067 18 I HA 0.999 4.624 4.170 -0.907 0.000 0.312 18 I C 0.071 176.255 176.117 0.112 0.000 1.073 18 I CA -1.366 60.013 61.300 0.132 0.000 1.016 18 I CB 2.186 40.237 38.000 0.085 0.000 1.227 18 I HN 0.608 nan 8.210 nan 0.000 0.456 19 G N 3.161 112.004 108.800 0.072 0.000 2.482 19 G HA2 0.769 4.185 3.960 -0.907 0.000 0.317 19 G HA3 0.769 4.185 3.960 -0.907 0.000 0.317 19 G C -1.126 173.804 174.900 0.051 0.000 1.241 19 G CA -0.776 44.369 45.100 0.076 0.000 0.967 19 G HN 0.627 nan 8.290 nan 0.000 0.482 20 I N 0.592 121.239 120.570 0.128 0.000 2.730 20 I HA 0.727 4.353 4.170 -0.907 0.000 0.298 20 I C 0.668 176.936 176.117 0.251 0.000 1.089 20 I CA -0.435 60.861 61.300 -0.006 0.000 1.041 20 I CB 2.129 39.897 38.000 -0.388 0.000 1.235 20 I HN 1.082 nan 8.210 nan 0.000 0.423 21 G N 3.487 112.421 108.800 0.224 0.000 2.760 21 G HA2 -0.046 3.370 3.960 -0.907 0.000 0.246 21 G HA3 -0.046 3.370 3.960 -0.907 0.000 0.246 21 G C -0.479 174.541 174.900 0.200 0.000 1.359 21 G CA -0.299 45.017 45.100 0.361 0.000 0.861 21 G HN 1.048 nan 8.290 nan 0.000 0.541 22 T N -1.340 113.315 114.554 0.169 0.000 3.335 22 T HA 0.611 4.417 4.350 -0.907 0.000 0.321 22 T C -2.704 172.046 174.700 0.082 0.000 0.960 22 T CA -0.855 61.308 62.100 0.105 0.000 1.034 22 T CB 2.261 71.183 68.868 0.090 0.000 1.040 22 T HN 0.578 nan 8.240 nan 0.000 0.454 23 P HA 0.350 nan 4.420 nan 0.000 0.266 23 P C -0.053 177.288 177.300 0.069 0.000 1.193 23 P CA -0.234 62.895 63.100 0.048 0.000 0.770 23 P CB 0.273 31.987 31.700 0.023 0.000 0.836 24 A N 3.408 126.262 122.820 0.058 0.000 2.491 24 A HA 0.080 3.856 4.320 -0.907 0.000 0.261 24 A C 0.122 177.730 177.584 0.040 0.000 1.101 24 A CA 0.054 52.132 52.037 0.068 0.000 0.772 24 A CB -0.437 18.589 19.000 0.043 0.000 1.043 24 A HN 0.521 nan 8.150 nan 0.000 0.501 25 Q N 1.922 121.773 119.800 0.086 0.000 2.257 25 Q HA 0.302 4.098 4.340 -0.907 0.000 0.255 25 Q C -0.734 175.117 176.000 -0.247 0.000 0.920 25 Q CA -0.705 55.066 55.803 -0.054 0.000 0.927 25 Q CB 1.648 30.456 28.738 0.117 0.000 1.229 25 Q HN 0.855 nan 8.270 nan 0.000 0.433 26 D N 1.867 122.009 120.400 -0.430 0.000 2.193 26 D HA 0.469 4.565 4.640 -0.907 0.000 0.249 26 D C -0.693 175.154 176.300 -0.756 0.000 1.034 26 D CA -0.250 53.517 54.000 -0.388 0.000 0.902 26 D CB 1.009 41.710 40.800 -0.165 0.000 1.182 26 D HN 0.230 nan 8.370 nan 0.000 0.436 27 F N -0.725 119.234 119.950 0.015 0.000 2.619 27 F HA 0.266 4.247 4.527 -0.910 0.000 0.308 27 F C 0.177 175.981 175.800 0.006 0.000 1.097 27 F CA -0.980 57.019 58.000 -0.002 0.000 0.953 27 F CB 2.207 41.182 39.000 -0.041 0.000 1.287 27 F HN 0.230 nan 8.300 nan 0.000 0.446 28 T N 0.332 114.994 114.554 0.179 0.000 2.806 28 T HA 0.723 4.528 4.350 -0.907 0.000 0.290 28 T C -0.623 174.124 174.700 0.079 0.000 0.966 28 T CA -0.668 61.524 62.100 0.153 0.000 1.060 28 T CB 1.130 70.038 68.868 0.067 0.000 0.927 28 T HN 0.814 nan 8.240 nan 0.000 0.485 29 V N 0.213 120.176 119.914 0.081 0.000 2.841 29 V HA 0.747 4.323 4.120 -0.907 0.000 0.310 29 V C -0.341 175.662 176.094 -0.152 0.000 1.090 29 V CA -1.267 60.930 62.300 -0.172 0.000 0.930 29 V CB 1.572 33.180 31.823 -0.358 0.000 1.014 29 V HN 0.793 nan 8.190 nan 0.000 0.425 30 V N 3.463 123.094 119.914 -0.472 0.000 2.614 30 V HA 0.326 3.902 4.120 -0.907 0.000 0.291 30 V C -0.164 175.779 176.094 -0.252 0.000 1.049 30 V CA 0.182 62.286 62.300 -0.327 0.000 1.038 30 V CB 0.515 31.915 31.823 -0.705 0.000 0.980 30 V HN 0.719 nan 8.190 nan 0.000 0.481 31 F N 3.105 122.970 119.950 -0.143 0.000 2.377 31 F HA 0.337 4.329 4.527 -0.891 0.000 0.360 31 F C 0.346 176.065 175.800 -0.134 0.000 1.147 31 F CA -0.802 57.117 58.000 -0.136 0.000 1.170 31 F CB 0.531 39.455 39.000 -0.126 0.000 1.339 31 F HN 0.501 nan 8.300 nan 0.000 0.552 32 D N 1.631 121.997 120.400 -0.056 0.000 2.392 32 D HA 0.136 4.231 4.640 -0.907 0.000 0.228 32 D C 1.030 177.353 176.300 0.039 0.000 1.074 32 D CA -0.351 53.642 54.000 -0.011 0.000 0.838 32 D CB 1.130 41.905 40.800 -0.042 0.000 1.067 32 D HN 0.482 nan 8.370 nan 0.000 0.511 33 T N 0.124 114.708 114.554 0.050 0.000 3.160 33 T HA 0.120 3.926 4.350 -0.907 0.000 0.257 33 T C 1.566 176.459 174.700 0.321 0.000 1.147 33 T CA 0.253 62.429 62.100 0.127 0.000 1.064 33 T CB 0.140 68.966 68.868 -0.071 0.000 0.949 33 T HN 0.334 nan 8.240 nan 0.000 0.526 34 G N 0.944 109.908 108.800 0.274 0.000 2.986 34 G HA2 0.379 3.795 3.960 -0.907 0.000 0.213 34 G HA3 0.379 3.795 3.960 -0.907 0.000 0.213 34 G C 0.475 175.609 174.900 0.390 0.000 1.156 34 G CA 0.175 45.503 45.100 0.381 0.000 0.763 34 G HN 0.729 nan 8.290 nan 0.000 0.547 35 S N -1.823 114.043 115.700 0.275 0.000 2.732 35 S HA 0.693 4.619 4.470 -0.907 0.000 0.293 35 S C 0.181 174.871 174.600 0.149 0.000 1.159 35 S CA -0.120 58.223 58.200 0.237 0.000 0.847 35 S CB 2.003 65.431 63.200 0.381 0.000 1.169 35 S HN -0.084 nan 8.310 nan 0.000 0.501 36 S N -0.174 115.595 115.700 0.116 0.000 2.679 36 S HA 0.327 4.253 4.470 -0.907 0.000 0.258 36 S C -0.170 174.477 174.600 0.079 0.000 1.068 36 S CA -0.366 57.881 58.200 0.079 0.000 1.115 36 S CB -0.240 62.989 63.200 0.048 0.000 1.078 36 S HN 0.717 nan 8.310 nan 0.000 0.603 37 N N 1.741 120.516 118.700 0.125 0.000 2.524 37 N HA 0.544 4.740 4.740 -0.907 0.000 0.283 37 N C -1.003 174.600 175.510 0.154 0.000 1.142 37 N CA -0.441 52.698 53.050 0.149 0.000 0.984 37 N CB 1.004 39.613 38.487 0.203 0.000 1.155 37 N HN 0.131 nan 8.380 nan 0.000 0.467 38 L N 3.703 124.996 121.223 0.117 0.000 2.313 38 L HA 0.706 4.502 4.340 -0.907 0.000 0.283 38 L C -1.470 175.517 176.870 0.195 0.000 1.013 38 L CA -0.486 54.371 54.840 0.028 0.000 0.816 38 L CB 0.429 42.461 42.059 -0.046 0.000 1.236 38 L HN 0.629 nan 8.230 nan 0.000 0.419 39 W N 5.444 126.740 121.300 -0.008 0.000 3.248 39 W HA 0.713 4.833 4.660 -0.901 0.000 0.311 39 W C -2.048 174.418 176.519 -0.088 0.000 1.258 39 W CA -0.824 56.523 57.345 0.003 0.000 1.191 39 W CB 0.717 30.189 29.460 0.019 0.000 1.389 39 W HN 0.651 nan 8.180 nan 0.000 0.561 40 V N -1.669 118.349 119.914 0.173 0.000 3.114 40 V HA 0.704 4.280 4.120 -0.907 0.000 0.308 40 V C -2.902 173.278 176.094 0.143 0.000 1.168 40 V CA -2.948 59.272 62.300 -0.132 0.000 1.015 40 V CB 1.727 33.096 31.823 -0.757 0.000 1.050 40 V HN 0.326 nan 8.190 nan 0.000 0.433 41 P HA 0.340 nan 4.420 nan 0.000 0.269 41 P C -0.445 176.928 177.300 0.122 0.000 1.215 41 P CA 0.298 63.503 63.100 0.176 0.000 0.780 41 P CB 0.676 32.479 31.700 0.173 0.000 0.898 42 S N -0.180 115.573 115.700 0.089 0.000 2.671 42 S HA 0.320 4.246 4.470 -0.907 0.000 0.299 42 S C 1.000 175.557 174.600 -0.072 0.000 1.116 42 S CA -0.408 57.791 58.200 -0.002 0.000 0.912 42 S CB 0.854 63.984 63.200 -0.118 0.000 1.130 42 S HN 0.253 nan 8.310 nan 0.000 0.501 43 V N -1.043 118.729 119.914 -0.238 0.000 3.078 43 V HA -0.000 3.576 4.120 -0.907 0.000 0.265 43 V C 1.274 177.367 176.094 -0.003 0.000 1.122 43 V CA 1.012 63.227 62.300 -0.142 0.000 1.141 43 V CB -1.709 30.008 31.823 -0.175 0.000 0.735 43 V HN 0.834 nan 8.190 nan 0.000 0.498 44 Y N 0.235 120.552 120.300 0.028 0.000 2.529 44 Y HA 0.386 4.392 4.550 -0.907 0.000 0.290 44 Y C 1.353 177.264 175.900 0.019 0.000 1.177 44 Y CA -1.167 56.943 58.100 0.018 0.000 1.305 44 Y CB -1.157 37.312 38.460 0.015 0.000 1.047 44 Y HN 0.433 nan 8.280 nan 0.000 0.522 45 c N 0.953 119.639 118.600 0.144 0.000 2.382 45 c HA 0.614 4.640 4.570 -0.907 0.000 0.327 45 c C 1.132 175.268 174.090 0.077 0.000 1.250 45 c CA 0.035 56.422 56.329 0.097 0.000 1.707 45 c CB 0.297 42.855 42.510 0.080 0.000 2.272 45 c HN 0.438 nan 8.230 nan 0.000 0.506 46 S N 2.547 118.282 115.700 0.059 0.000 2.900 46 S HA 0.228 4.153 4.470 -0.907 0.000 0.253 46 S C 0.194 174.816 174.600 0.037 0.000 1.029 46 S CA -0.282 57.947 58.200 0.047 0.000 1.096 46 S CB -0.198 63.025 63.200 0.038 0.000 1.067 46 S HN 0.703 nan 8.310 nan 0.000 0.610 47 S N 1.823 117.547 115.700 0.040 0.000 2.576 47 S HA 0.246 4.172 4.470 -0.907 0.000 0.272 47 S C 1.370 175.995 174.600 0.041 0.000 1.352 47 S CA -0.549 57.670 58.200 0.031 0.000 1.021 47 S CB 0.403 63.624 63.200 0.034 0.000 0.887 47 S HN 0.424 nan 8.310 nan 0.000 0.542 48 L N 1.390 122.620 121.223 0.012 0.000 2.021 48 L HA -0.274 3.522 4.340 -0.907 0.000 0.215 48 L C 2.568 179.537 176.870 0.165 0.000 1.074 48 L CA 2.104 56.938 54.840 -0.010 0.000 0.760 48 L CB -0.946 41.012 42.059 -0.169 0.000 0.889 48 L HN 0.920 nan 8.230 nan 0.000 0.433 49 A N -1.322 121.603 122.820 0.176 0.000 1.986 49 A HA -0.269 3.507 4.320 -0.907 0.000 0.220 49 A C 2.184 179.926 177.584 0.264 0.000 1.171 49 A CA 1.938 54.120 52.037 0.243 0.000 0.640 49 A CB -1.116 17.960 19.000 0.125 0.000 0.811 49 A HN 0.662 nan 8.150 nan 0.000 0.451 50 c N -0.482 118.220 118.600 0.169 0.000 2.539 50 c HA 0.033 4.059 4.570 -0.907 0.000 0.268 50 c C 2.912 177.074 174.090 0.120 0.000 1.395 50 c CA 1.069 57.487 56.329 0.149 0.000 1.757 50 c CB -1.472 41.102 42.510 0.108 0.000 1.851 50 c HN 0.818 nan 8.230 nan 0.000 0.545 51 T N -0.470 114.151 114.554 0.112 0.000 3.023 51 T HA -0.106 3.700 4.350 -0.907 0.000 0.266 51 T C 0.784 175.502 174.700 0.031 0.000 1.093 51 T CA 1.346 63.489 62.100 0.073 0.000 1.129 51 T CB -0.699 68.212 68.868 0.072 0.000 0.899 51 T HN 0.830 nan 8.240 nan 0.000 0.491 52 N N -0.319 118.368 118.700 -0.023 0.000 2.480 52 N HA 0.297 4.493 4.740 -0.907 0.000 0.281 52 N C -0.755 174.508 175.510 -0.413 0.000 1.381 52 N CA -0.819 52.095 53.050 -0.226 0.000 0.903 52 N CB 0.213 38.468 38.487 -0.387 0.000 1.274 52 N HN 0.401 nan 8.380 nan 0.000 0.505 53 H N -1.032 118.000 119.070 -0.062 0.000 3.016 53 H HA 0.315 4.326 4.556 -0.908 0.000 0.362 53 H C -1.007 174.338 175.328 0.029 0.000 1.233 53 H CA -1.030 54.988 56.048 -0.051 0.000 1.124 53 H CB 1.109 30.834 29.762 -0.062 0.000 1.850 53 H HN 0.112 nan 8.280 nan 0.000 0.549 54 N N 1.496 120.335 118.700 0.232 0.000 2.440 54 N HA 0.101 4.297 4.740 -0.907 0.000 0.265 54 N C -0.689 175.076 175.510 0.425 0.000 1.239 54 N CA 0.228 53.419 53.050 0.236 0.000 0.909 54 N CB 0.430 39.011 38.487 0.157 0.000 1.066 54 N HN 0.299 nan 8.380 nan 0.000 0.474 55 R N 1.834 122.529 120.500 0.326 0.000 2.343 55 R HA 0.288 4.084 4.340 -0.907 0.000 0.320 55 R C -0.617 175.901 176.300 0.363 0.000 0.956 55 R CA -0.829 55.450 56.100 0.298 0.000 0.836 55 R CB 1.000 31.377 30.300 0.128 0.000 1.151 55 R HN 0.428 nan 8.270 nan 0.000 0.450 56 F N 3.034 123.136 119.950 0.254 0.000 2.538 56 F HA 0.087 4.071 4.527 -0.906 0.000 0.371 56 F C 0.204 175.986 175.800 -0.030 0.000 1.087 56 F CA -0.143 58.006 58.000 0.249 0.000 1.250 56 F CB 0.503 39.560 39.000 0.094 0.000 1.110 56 F HN 0.352 nan 8.300 nan 0.000 0.570 57 N N 8.132 126.365 118.700 -0.780 0.000 2.621 57 N HA 0.335 4.531 4.740 -0.907 0.000 0.237 57 N C -2.173 172.738 175.510 -0.997 0.000 0.997 57 N CA -2.469 50.164 53.050 -0.696 0.000 0.918 57 N CB 1.414 39.674 38.487 -0.379 0.000 1.122 57 N HN 0.237 nan 8.380 nan 0.000 0.510 58 P HA -0.181 nan 4.420 nan 0.000 0.216 58 P C 0.968 178.039 177.300 -0.382 0.000 1.150 58 P CA 1.096 63.712 63.100 -0.808 0.000 0.843 58 P CB 0.403 31.674 31.700 -0.716 0.000 0.787 59 E N -0.117 119.932 120.200 -0.252 0.000 2.209 59 E HA -0.218 3.588 4.350 -0.907 0.000 0.196 59 E C 0.508 177.052 176.600 -0.093 0.000 0.993 59 E CA 1.300 57.637 56.400 -0.105 0.000 0.819 59 E CB -0.409 29.249 29.700 -0.070 0.000 0.745 59 E HN 0.255 nan 8.360 nan 0.000 0.477 60 D N -0.187 120.115 120.400 -0.165 0.000 2.328 60 D HA 0.035 4.131 4.640 -0.907 0.000 0.226 60 D C -0.443 175.826 176.300 -0.052 0.000 1.066 60 D CA 0.160 54.096 54.000 -0.106 0.000 0.861 60 D CB 0.617 41.335 40.800 -0.136 0.000 0.912 60 D HN -0.116 nan 8.370 nan 0.000 0.521 61 S N -0.292 115.394 115.700 -0.024 0.000 2.530 61 S HA 0.229 4.155 4.470 -0.907 0.000 0.322 61 S C 1.160 175.849 174.600 0.147 0.000 1.085 61 S CA -0.705 57.557 58.200 0.103 0.000 1.096 61 S CB 0.906 64.249 63.200 0.238 0.000 0.988 61 S HN 0.108 nan 8.310 nan 0.000 0.466 62 S N 2.809 118.583 115.700 0.122 0.000 2.515 62 S HA -0.063 3.862 4.470 -0.907 0.000 0.231 62 S C 1.318 176.003 174.600 0.141 0.000 0.987 62 S CA 1.002 59.270 58.200 0.114 0.000 0.936 62 S CB -0.571 62.676 63.200 0.078 0.000 0.766 62 S HN 0.839 nan 8.310 nan 0.000 0.528 63 T N -2.696 111.969 114.554 0.186 0.000 3.092 63 T HA 0.266 4.072 4.350 -0.907 0.000 0.258 63 T C 0.082 174.944 174.700 0.269 0.000 1.031 63 T CA -0.666 61.547 62.100 0.187 0.000 0.925 63 T CB -0.614 68.345 68.868 0.152 0.000 1.036 63 T HN 0.382 nan 8.240 nan 0.000 0.544 64 Y N 2.487 122.908 120.300 0.202 0.000 2.411 64 Y HA 0.473 4.478 4.550 -0.908 0.000 0.333 64 Y C 0.062 176.083 175.900 0.202 0.000 1.186 64 Y CA -0.563 57.693 58.100 0.259 0.000 1.381 64 Y CB 0.696 39.343 38.460 0.311 0.000 1.273 64 Y HN 0.106 nan 8.280 nan 0.000 0.546 65 Q N 3.744 123.327 119.800 -0.362 0.000 2.320 65 Q HA 0.343 4.139 4.340 -0.907 0.000 0.268 65 Q C -0.884 174.767 176.000 -0.581 0.000 1.023 65 Q CA -0.613 55.018 55.803 -0.286 0.000 0.744 65 Q CB 1.256 29.951 28.738 -0.070 0.000 1.246 65 Q HN 0.780 nan 8.270 nan 0.000 0.462 66 S N 1.358 116.776 115.700 -0.471 0.000 2.632 66 S HA 0.821 4.747 4.470 -0.907 0.000 0.267 66 S C 0.173 174.729 174.600 -0.074 0.000 1.276 66 S CA -0.177 57.852 58.200 -0.284 0.000 0.998 66 S CB 1.440 64.666 63.200 0.043 0.000 0.953 66 S HN 0.656 nan 8.310 nan 0.000 0.547 67 T N -2.607 111.935 114.554 -0.020 0.000 2.841 67 T HA 0.518 4.323 4.350 -0.907 0.000 0.296 67 T C 0.711 175.416 174.700 0.009 0.000 1.166 67 T CA -0.520 61.588 62.100 0.015 0.000 1.007 67 T CB 1.032 69.927 68.868 0.046 0.000 1.253 67 T HN 0.400 nan 8.240 nan 0.000 0.511 68 S N -0.058 115.647 115.700 0.008 0.000 2.371 68 S HA 0.053 3.979 4.470 -0.907 0.000 0.224 68 S C 0.799 175.393 174.600 -0.009 0.000 1.029 68 S CA 0.482 58.682 58.200 -0.000 0.000 0.978 68 S CB -0.404 62.795 63.200 -0.001 0.000 0.833 68 S HN 0.705 nan 8.310 nan 0.000 0.466 69 E N 2.010 122.203 120.200 -0.013 0.000 2.436 69 E HA 0.122 3.928 4.350 -0.907 0.000 0.262 69 E C 0.075 176.652 176.600 -0.039 0.000 1.063 69 E CA 0.383 56.768 56.400 -0.026 0.000 0.944 69 E CB 0.503 30.187 29.700 -0.026 0.000 0.950 69 E HN 0.432 nan 8.360 nan 0.000 0.444 70 T N -1.670 112.858 114.554 -0.043 0.000 2.908 70 T HA 0.564 4.370 4.350 -0.907 0.000 0.290 70 T C -0.499 174.163 174.700 -0.064 0.000 1.034 70 T CA -0.904 61.165 62.100 -0.052 0.000 1.010 70 T CB 1.748 70.588 68.868 -0.046 0.000 1.068 70 T HN 0.219 nan 8.240 nan 0.000 0.481 71 V N 0.890 120.756 119.914 -0.080 0.000 2.769 71 V HA 0.831 4.407 4.120 -0.907 0.000 0.312 71 V C -0.828 175.196 176.094 -0.117 0.000 1.061 71 V CA -0.471 61.774 62.300 -0.092 0.000 0.931 71 V CB 2.204 33.972 31.823 -0.092 0.000 1.010 71 V HN 1.187 nan 8.190 nan 0.000 0.433 72 S N 6.558 122.185 115.700 -0.121 0.000 2.789 72 S HA 0.637 4.563 4.470 -0.907 0.000 0.286 72 S C -1.076 173.425 174.600 -0.166 0.000 1.153 72 S CA -0.568 57.548 58.200 -0.141 0.000 1.084 72 S CB 0.468 63.607 63.200 -0.101 0.000 1.036 72 S HN 0.592 nan 8.310 nan 0.000 0.484 73 I N 4.044 124.473 120.570 -0.234 0.000 2.362 73 I HA 0.352 3.978 4.170 -0.907 0.000 0.289 73 I C -0.117 175.812 176.117 -0.314 0.000 0.994 73 I CA -0.560 60.563 61.300 -0.296 0.000 1.158 73 I CB 2.145 39.954 38.000 -0.319 0.000 1.315 73 I HN 0.396 nan 8.210 nan 0.000 0.451 74 T N 5.411 119.774 114.554 -0.318 0.000 2.756 74 T HA 0.464 4.270 4.350 -0.907 0.000 0.290 74 T C -0.595 173.946 174.700 -0.266 0.000 0.985 74 T CA -0.301 61.682 62.100 -0.195 0.000 0.955 74 T CB 0.227 69.038 68.868 -0.095 0.000 0.930 74 T HN 0.167 nan 8.240 nan 0.000 0.451 75 Y N 0.651 121.025 120.300 0.123 0.000 2.519 75 Y HA 0.492 4.498 4.550 -0.905 0.000 0.324 75 Y C 1.800 177.767 175.900 0.112 0.000 1.214 75 Y CA -0.574 57.623 58.100 0.162 0.000 1.260 75 Y CB 0.595 39.212 38.460 0.261 0.000 1.311 75 Y HN 0.687 nan 8.280 nan 0.000 0.505 76 G N 0.018 108.998 108.800 0.300 0.000 2.517 76 G HA2 -0.137 3.279 3.960 -0.907 0.000 0.222 76 G HA3 -0.137 3.279 3.960 -0.907 0.000 0.222 76 G C -0.066 174.868 174.900 0.057 0.000 1.109 76 G CA 1.382 46.565 45.100 0.139 0.000 0.746 76 G HN 0.489 nan 8.290 nan 0.000 0.576 77 T N -0.663 113.929 114.554 0.064 0.000 3.293 77 T HA 0.571 4.376 4.350 -0.907 0.000 0.320 77 T C -0.096 174.718 174.700 0.190 0.000 0.995 77 T CA 0.256 62.303 62.100 -0.088 0.000 1.041 77 T CB 1.543 70.049 68.868 -0.604 0.000 1.058 77 T HN 1.399 nan 8.240 nan 0.000 0.453 78 G N 2.579 111.537 108.800 0.263 0.000 2.721 78 G HA2 0.206 3.621 3.960 -0.907 0.000 0.686 78 G HA3 0.206 3.621 3.960 -0.907 0.000 0.686 78 G C -0.296 174.810 174.900 0.344 0.000 1.236 78 G CA -0.367 44.966 45.100 0.389 0.000 0.786 78 G HN 1.373 nan 8.290 nan 0.000 0.616 79 S N 1.234 117.066 115.700 0.219 0.000 2.851 79 S HA 0.925 4.851 4.470 -0.907 0.000 0.317 79 S C -0.231 174.352 174.600 -0.028 0.000 1.144 79 S CA -0.030 58.236 58.200 0.111 0.000 0.862 79 S CB 2.430 65.643 63.200 0.021 0.000 1.259 79 S HN 2.397 nan 8.310 nan 0.000 0.564 80 M N 2.230 121.711 119.600 -0.199 0.000 2.342 80 M HA 0.336 4.272 4.480 -0.907 0.000 0.276 80 M C -1.906 174.185 176.300 -0.348 0.000 1.054 80 M CA -0.064 54.990 55.300 -0.410 0.000 0.930 80 M CB 1.110 33.079 32.600 -1.052 0.000 1.929 80 M HN 1.152 nan 8.290 nan 0.000 0.492 81 T N 1.554 115.964 114.554 -0.239 0.000 2.912 81 T HA 1.034 4.840 4.350 -0.907 0.000 0.288 81 T C 0.043 174.652 174.700 -0.151 0.000 1.030 81 T CA 0.140 62.135 62.100 -0.174 0.000 1.020 81 T CB 2.361 71.165 68.868 -0.106 0.000 1.056 81 T HN 1.271 nan 8.240 nan 0.000 0.480 82 G N 0.821 109.552 108.800 -0.115 0.000 2.341 82 G HA2 0.494 3.910 3.960 -0.907 0.000 0.299 82 G HA3 0.494 3.910 3.960 -0.907 0.000 0.299 82 G C -1.184 173.687 174.900 -0.048 0.000 1.274 82 G CA -0.512 44.551 45.100 -0.061 0.000 0.853 82 G HN 1.162 nan 8.290 nan 0.000 0.493 83 I N -1.855 118.707 120.570 -0.014 0.000 3.204 83 I HA 0.844 4.470 4.170 -0.907 0.000 0.313 83 I C -0.636 175.430 176.117 -0.086 0.000 1.082 83 I CA -1.297 59.988 61.300 -0.025 0.000 1.033 83 I CB 1.669 39.689 38.000 0.034 0.000 1.304 83 I HN 0.356 nan 8.210 nan 0.000 0.536 84 L N 1.144 122.295 121.223 -0.120 0.000 2.346 84 L HA 0.787 4.582 4.340 -0.907 0.000 0.276 84 L C 0.064 176.764 176.870 -0.283 0.000 1.006 84 L CA -0.393 54.303 54.840 -0.240 0.000 0.817 84 L CB 1.791 43.722 42.059 -0.214 0.000 1.272 84 L HN 0.922 nan 8.230 nan 0.000 0.421 85 G N 0.858 109.360 108.800 -0.496 0.000 2.733 85 G HA2 0.642 4.057 3.960 -0.907 0.000 0.288 85 G HA3 0.642 4.057 3.960 -0.907 0.000 0.288 85 G C -2.168 172.465 174.900 -0.444 0.000 1.373 85 G CA -0.367 44.477 45.100 -0.426 0.000 0.895 85 G HN 0.307 nan 8.290 nan 0.000 0.479 86 Y N -0.197 119.995 120.300 -0.180 0.000 2.409 86 Y HA 0.641 4.647 4.550 -0.907 0.000 0.343 86 Y C 0.009 176.032 175.900 0.205 0.000 0.973 86 Y CA -0.301 57.834 58.100 0.058 0.000 1.064 86 Y CB 2.804 41.244 38.460 -0.034 0.000 1.207 86 Y HN 0.556 nan 8.280 nan 0.000 0.452 87 D N -0.568 120.096 120.400 0.440 0.000 2.792 87 D HA 0.239 4.335 4.640 -0.907 0.000 0.335 87 D C -1.485 174.903 176.300 0.147 0.000 1.353 87 D CA -0.474 53.722 54.000 0.327 0.000 0.839 87 D CB 2.158 43.207 40.800 0.415 0.000 1.396 87 D HN 0.380 nan 8.370 nan 0.000 0.479 88 T N 0.611 115.217 114.554 0.087 0.000 2.749 88 T HA 0.527 4.333 4.350 -0.907 0.000 0.287 88 T C -0.128 174.539 174.700 -0.055 0.000 0.970 88 T CA -0.448 61.666 62.100 0.023 0.000 0.980 88 T CB 1.169 70.065 68.868 0.046 0.000 0.924 88 T HN 0.115 nan 8.240 nan 0.000 0.456 89 V N 4.376 124.228 119.914 -0.102 0.000 2.472 89 V HA 0.337 3.913 4.120 -0.907 0.000 0.290 89 V C -0.087 175.962 176.094 -0.076 0.000 1.037 89 V CA -0.848 61.364 62.300 -0.147 0.000 0.908 89 V CB 1.700 33.389 31.823 -0.222 0.000 0.985 89 V HN 0.728 nan 8.190 nan 0.000 0.454 90 Q N 3.441 123.214 119.800 -0.045 0.000 2.509 90 Q HA 0.387 4.183 4.340 -0.907 0.000 0.236 90 Q C -0.717 175.288 176.000 0.009 0.000 1.073 90 Q CA -0.121 55.676 55.803 -0.010 0.000 0.867 90 Q CB 1.715 30.462 28.738 0.014 0.000 1.181 90 Q HN 0.536 nan 8.270 nan 0.000 0.526 91 V N 0.675 120.583 119.914 -0.011 0.000 2.378 91 V HA 0.647 4.223 4.120 -0.907 0.000 0.288 91 V C 0.723 176.847 176.094 0.050 0.000 1.016 91 V CA 0.455 62.782 62.300 0.044 0.000 0.840 91 V CB 1.154 32.985 31.823 0.012 0.000 0.994 91 V HN 0.938 nan 8.190 nan 0.000 0.431 92 G N 4.657 113.545 108.800 0.147 0.000 2.273 92 G HA2 0.031 3.447 3.960 -0.907 0.000 0.280 92 G HA3 0.031 3.447 3.960 -0.907 0.000 0.280 92 G C 1.348 176.324 174.900 0.127 0.000 1.047 92 G CA 0.852 46.063 45.100 0.184 0.000 0.869 92 G HN 2.561 nan 8.290 nan 0.000 0.502 93 G N -1.618 107.230 108.800 0.081 0.000 2.205 93 G HA2 -0.283 3.133 3.960 -0.907 0.000 0.261 93 G HA3 -0.283 3.133 3.960 -0.907 0.000 0.261 93 G C 0.479 175.405 174.900 0.044 0.000 0.980 93 G CA 0.502 45.641 45.100 0.065 0.000 0.632 93 G HN 1.340 nan 8.290 nan 0.000 0.533 94 I N 1.800 122.383 120.570 0.021 0.000 2.365 94 I HA 0.351 3.976 4.170 -0.907 0.000 0.291 94 I C 0.394 176.499 176.117 -0.020 0.000 1.004 94 I CA -0.290 61.005 61.300 -0.008 0.000 1.311 94 I CB 1.727 39.691 38.000 -0.060 0.000 1.401 94 I HN 0.016 nan 8.210 nan 0.000 0.491 95 S N 4.212 119.905 115.700 -0.011 0.000 3.729 95 S HA 0.043 3.969 4.470 -0.907 0.000 0.235 95 S C -0.041 174.545 174.600 -0.023 0.000 1.367 95 S CA -0.458 57.736 58.200 -0.011 0.000 0.907 95 S CB -0.513 62.688 63.200 0.002 0.000 1.471 95 S HN 0.488 nan 8.310 nan 0.000 0.476 96 D N 3.859 124.234 120.400 -0.042 0.000 2.429 96 D HA 0.010 4.106 4.640 -0.907 0.000 0.253 96 D C 0.611 176.897 176.300 -0.022 0.000 1.294 96 D CA 0.058 54.029 54.000 -0.048 0.000 1.063 96 D CB 0.002 40.754 40.800 -0.081 0.000 1.096 96 D HN 0.422 nan 8.370 nan 0.000 0.516 97 T N 1.219 115.769 114.554 -0.007 0.000 2.898 97 T HA 0.147 3.953 4.350 -0.907 0.000 0.301 97 T C 0.547 175.273 174.700 0.043 0.000 1.049 97 T CA -0.762 61.348 62.100 0.016 0.000 1.095 97 T CB 0.081 68.953 68.868 0.007 0.000 0.976 97 T HN 0.525 nan 8.240 nan 0.000 0.539 98 N N -0.392 118.358 118.700 0.083 0.000 2.688 98 N HA -0.193 4.002 4.740 -0.907 0.000 0.258 98 N C -0.718 174.938 175.510 0.243 0.000 1.016 98 N CA 0.218 53.368 53.050 0.166 0.000 0.747 98 N CB -0.868 37.665 38.487 0.076 0.000 0.895 98 N HN 0.748 nan 8.380 nan 0.000 0.543 99 Q N 1.354 121.267 119.800 0.188 0.000 2.360 99 Q HA 0.482 4.277 4.340 -0.907 0.000 0.254 99 Q C -0.468 175.632 176.000 0.166 0.000 0.975 99 Q CA -0.565 55.312 55.803 0.124 0.000 0.912 99 Q CB 0.762 29.498 28.738 -0.003 0.000 1.212 99 Q HN 0.505 nan 8.270 nan 0.000 0.452 100 I N 5.559 126.124 120.570 -0.008 0.000 2.575 100 I HA 0.399 4.025 4.170 -0.907 0.000 0.285 100 I C -1.005 175.141 176.117 0.048 0.000 1.085 100 I CA -0.323 60.790 61.300 -0.312 0.000 1.403 100 I CB 0.177 37.749 38.000 -0.713 0.000 1.409 100 I HN 0.716 nan 8.210 nan 0.000 0.557 101 F N 5.146 124.957 119.950 -0.232 0.000 2.745 101 F HA 0.799 4.782 4.527 -0.906 0.000 0.316 101 F C -0.439 175.315 175.800 -0.076 0.000 1.155 101 F CA -1.271 56.651 58.000 -0.130 0.000 0.937 101 F CB 0.547 39.456 39.000 -0.152 0.000 1.361 101 F HN 0.417 nan 8.300 nan 0.000 0.472 102 G N 1.185 109.967 108.800 -0.029 0.000 2.367 102 G HA2 0.607 4.023 3.960 -0.907 0.000 0.314 102 G HA3 0.607 4.023 3.960 -0.907 0.000 0.314 102 G C -1.934 172.941 174.900 -0.041 0.000 1.130 102 G CA -0.761 44.289 45.100 -0.083 0.000 0.864 102 G HN 0.570 nan 8.290 nan 0.000 0.486 103 L N 1.993 123.153 121.223 -0.105 0.000 2.305 103 L HA 0.393 4.188 4.340 -0.907 0.000 0.284 103 L C 0.919 177.808 176.870 0.031 0.000 1.013 103 L CA -0.475 54.364 54.840 -0.001 0.000 0.819 103 L CB 1.745 43.811 42.059 0.011 0.000 1.227 103 L HN 0.632 nan 8.230 nan 0.000 0.417 104 S N 1.410 117.145 115.700 0.058 0.000 2.580 104 S HA 0.367 4.292 4.470 -0.907 0.000 0.274 104 S C 0.435 175.062 174.600 0.045 0.000 1.329 104 S CA -0.373 57.817 58.200 -0.016 0.000 1.036 104 S CB 1.379 64.556 63.200 -0.038 0.000 0.919 104 S HN 0.726 nan 8.310 nan 0.000 0.515 105 E N 0.359 120.571 120.200 0.020 0.000 2.414 105 E HA 0.138 3.944 4.350 -0.907 0.000 0.208 105 E C 0.068 176.683 176.600 0.026 0.000 0.820 105 E CA 0.493 56.933 56.400 0.066 0.000 1.143 105 E CB 0.968 30.703 29.700 0.058 0.000 1.150 105 E HN 0.877 nan 8.360 nan 0.000 0.540 106 T N -1.036 113.505 114.554 -0.022 0.000 2.909 106 T HA 0.528 4.334 4.350 -0.907 0.000 0.299 106 T C -0.906 173.758 174.700 -0.061 0.000 1.073 106 T CA -0.831 61.254 62.100 -0.025 0.000 0.999 106 T CB 2.166 71.018 68.868 -0.026 0.000 1.098 106 T HN -0.116 nan 8.240 nan 0.000 0.477 107 E N 2.428 122.612 120.200 -0.026 0.000 2.923 107 E HA 0.308 4.114 4.350 -0.907 0.000 0.266 107 E C -2.834 173.782 176.600 0.026 0.000 1.157 107 E CA -1.674 54.715 56.400 -0.020 0.000 0.795 107 E CB 1.631 31.337 29.700 0.011 0.000 1.454 107 E HN 0.486 nan 8.360 nan 0.000 0.386 108 P HA 0.190 nan 4.420 nan 0.000 0.268 108 P C 0.275 177.623 177.300 0.079 0.000 1.205 108 P CA 0.483 63.608 63.100 0.041 0.000 0.771 108 P CB 0.914 32.632 31.700 0.030 0.000 0.858 109 G N 1.590 110.434 108.800 0.074 0.000 2.655 109 G HA2 -0.039 3.377 3.960 -0.907 0.000 0.680 109 G HA3 -0.039 3.377 3.960 -0.907 0.000 0.680 109 G C 0.508 175.477 174.900 0.115 0.000 1.302 109 G CA -0.009 45.158 45.100 0.112 0.000 0.872 109 G HN 0.568 nan 8.290 nan 0.000 0.540 110 S N -1.196 114.605 115.700 0.168 0.000 2.540 110 S HA 0.317 4.242 4.470 -0.907 0.000 0.222 110 S C 1.800 176.583 174.600 0.305 0.000 1.008 110 S CA 1.096 59.387 58.200 0.152 0.000 0.939 110 S CB 0.118 63.395 63.200 0.129 0.000 0.865 110 S HN 1.603 nan 8.310 nan 0.000 0.499 111 F N 3.686 123.778 119.950 0.237 0.000 2.027 111 F HA -0.089 3.891 4.527 -0.911 0.000 0.297 111 F C 1.609 177.519 175.800 0.184 0.000 1.129 111 F CA 1.514 59.667 58.000 0.255 0.000 1.195 111 F CB -0.947 38.159 39.000 0.177 0.000 0.960 111 F HN 0.186 nan 8.300 nan 0.000 0.485 112 L N -0.896 120.121 121.223 -0.343 0.000 2.349 112 L HA -0.241 3.555 4.340 -0.907 0.000 0.220 112 L C 2.305 179.020 176.870 -0.258 0.000 1.130 112 L CA 1.250 55.778 54.840 -0.519 0.000 0.791 112 L CB -0.938 41.005 42.059 -0.193 0.000 0.918 112 L HN 0.366 nan 8.230 nan 0.000 0.444 113 Y N -0.833 119.328 120.300 -0.233 0.000 2.314 113 Y HA -0.247 3.760 4.550 -0.906 0.000 0.293 113 Y C 2.020 177.692 175.900 -0.380 0.000 1.129 113 Y CA 1.428 59.357 58.100 -0.284 0.000 1.201 113 Y CB -0.088 38.100 38.460 -0.455 0.000 0.999 113 Y HN 0.080 nan 8.280 nan 0.000 0.541 114 Y N 0.133 120.360 120.300 -0.121 0.000 2.448 114 Y HA 0.326 4.330 4.550 -0.909 0.000 0.289 114 Y C 1.659 177.357 175.900 -0.336 0.000 1.114 114 Y CA -0.010 57.981 58.100 -0.181 0.000 1.235 114 Y CB -0.891 37.585 38.460 0.026 0.000 1.045 114 Y HN 0.067 nan 8.280 nan 0.000 0.554 115 A N 2.803 125.356 122.820 -0.445 0.000 2.540 115 A HA 0.063 3.839 4.320 -0.907 0.000 0.239 115 A C -1.377 175.764 177.584 -0.739 0.000 1.061 115 A CA -0.811 50.747 52.037 -0.798 0.000 0.758 115 A CB -0.208 17.878 19.000 -1.523 0.000 0.991 115 A HN 0.182 nan 8.150 nan 0.000 0.502 116 P HA 0.088 nan 4.420 nan 0.000 0.249 116 P C -0.452 176.385 177.300 -0.772 0.000 1.241 116 P CA 0.494 63.177 63.100 -0.696 0.000 0.781 116 P CB -0.428 30.743 31.700 -0.881 0.000 1.088 117 F N -2.123 117.454 119.950 -0.622 0.000 2.593 117 F HA 0.561 4.548 4.527 -0.901 0.000 0.320 117 F C 0.797 176.280 175.800 -0.529 0.000 1.060 117 F CA -1.302 56.328 58.000 -0.617 0.000 0.940 117 F CB 0.314 38.925 39.000 -0.649 0.000 1.268 117 F HN -0.436 nan 8.300 nan 0.000 0.475 118 D N 0.718 121.006 120.400 -0.187 0.000 2.149 118 D HA 0.222 4.318 4.640 -0.907 0.000 0.206 118 D C 0.923 177.004 176.300 -0.366 0.000 0.967 118 D CA 1.384 55.199 54.000 -0.309 0.000 0.848 118 D CB -0.064 40.752 40.800 0.027 0.000 0.998 118 D HN 0.762 nan 8.370 nan 0.000 0.474 119 G N -0.559 108.019 108.800 -0.371 0.000 3.135 119 G HA2 0.676 4.092 3.960 -0.907 0.000 0.278 119 G HA3 0.676 4.092 3.960 -0.907 0.000 0.278 119 G C -1.254 173.130 174.900 -0.859 0.000 1.302 119 G CA -0.602 43.930 45.100 -0.946 0.000 0.880 119 G HN 0.019 nan 8.290 nan 0.000 0.574 120 I N 0.013 119.880 120.570 -1.171 0.000 2.647 120 I HA 0.438 4.063 4.170 -0.907 0.000 0.295 120 I C -1.312 174.439 176.117 -0.611 0.000 1.078 120 I CA -0.613 60.194 61.300 -0.821 0.000 1.048 120 I CB 2.638 40.202 38.000 -0.726 0.000 1.239 120 I HN 0.235 nan 8.210 nan 0.000 0.421 121 L N 4.687 125.586 121.223 -0.541 0.000 2.366 121 L HA 0.592 4.388 4.340 -0.907 0.000 0.266 121 L C 0.292 176.970 176.870 -0.320 0.000 1.010 121 L CA -0.253 54.293 54.840 -0.489 0.000 0.879 121 L CB 1.089 42.642 42.059 -0.843 0.000 1.228 121 L HN 0.758 nan 8.230 nan 0.000 0.439 122 G N 3.977 112.692 108.800 -0.141 0.000 2.442 122 G HA2 0.401 3.816 3.960 -0.907 0.000 0.249 122 G HA3 0.401 3.816 3.960 -0.907 0.000 0.249 122 G C 0.093 174.980 174.900 -0.021 0.000 1.263 122 G CA -0.338 44.746 45.100 -0.026 0.000 0.846 122 G HN 0.692 nan 8.290 nan 0.000 0.555 123 L N 1.493 122.731 121.223 0.025 0.000 3.229 123 L HA 0.351 4.146 4.340 -0.907 0.000 0.286 123 L C 1.355 178.396 176.870 0.284 0.000 1.239 123 L CA -0.256 54.610 54.840 0.043 0.000 1.035 123 L CB 0.177 42.140 42.059 -0.161 0.000 1.408 123 L HN 0.620 nan 8.230 nan 0.000 0.593 124 A N -1.034 121.919 122.820 0.222 0.000 2.336 124 A HA 0.576 4.352 4.320 -0.907 0.000 0.291 124 A C -0.705 176.886 177.584 0.011 0.000 1.266 124 A CA -0.203 51.937 52.037 0.172 0.000 0.891 124 A CB 0.138 19.224 19.000 0.143 0.000 1.366 124 A HN 0.086 nan 8.150 nan 0.000 0.507 125 Y N 0.171 120.357 120.300 -0.191 0.000 2.330 125 Y HA 0.213 4.219 4.550 -0.907 0.000 0.341 125 Y C -0.940 174.909 175.900 -0.084 0.000 1.278 125 Y CA -1.015 56.995 58.100 -0.150 0.000 1.453 125 Y CB 0.128 38.440 38.460 -0.248 0.000 1.342 125 Y HN 0.465 nan 8.280 nan 0.000 0.590 126 P HA -0.165 nan 4.420 nan 0.000 0.219 126 P C 1.171 178.484 177.300 0.022 0.000 1.150 126 P CA 1.990 65.126 63.100 0.060 0.000 0.814 126 P CB 0.004 31.744 31.700 0.067 0.000 0.787 127 S N 0.885 116.594 115.700 0.016 0.000 2.462 127 S HA -0.159 3.767 4.470 -0.907 0.000 0.243 127 S C 1.781 176.332 174.600 -0.080 0.000 1.003 127 S CA 1.383 59.559 58.200 -0.040 0.000 0.970 127 S CB -1.543 61.612 63.200 -0.075 0.000 0.762 127 S HN 0.443 nan 8.310 nan 0.000 0.510 128 I N -1.739 118.770 120.570 -0.102 0.000 3.856 128 I HA 0.454 4.080 4.170 -0.907 0.000 0.330 128 I C 0.174 176.241 176.117 -0.084 0.000 1.546 128 I CA -0.589 60.622 61.300 -0.148 0.000 1.132 128 I CB 0.511 38.309 38.000 -0.336 0.000 1.157 128 I HN 0.068 nan 8.210 nan 0.000 0.440 129 S N 1.339 117.014 115.700 -0.041 0.000 2.452 129 S HA 0.389 4.314 4.470 -0.907 0.000 0.284 129 S C 0.408 174.992 174.600 -0.026 0.000 1.171 129 S CA -0.247 57.945 58.200 -0.014 0.000 1.064 129 S CB 0.660 63.865 63.200 0.009 0.000 0.967 129 S HN 0.452 nan 8.310 nan 0.000 0.484 130 S N 3.890 119.570 115.700 -0.033 0.000 2.546 130 S HA 0.099 4.025 4.470 -0.907 0.000 0.290 130 S C 0.962 175.539 174.600 -0.037 0.000 1.290 130 S CA 0.034 58.205 58.200 -0.047 0.000 1.069 130 S CB 0.522 63.680 63.200 -0.071 0.000 0.846 130 S HN 0.992 nan 8.310 nan 0.000 0.495 131 S N 1.464 117.141 115.700 -0.038 0.000 3.382 131 S HA -0.202 3.724 4.470 -0.907 0.000 0.293 131 S C 1.108 175.694 174.600 -0.023 0.000 1.262 131 S CA 0.947 59.127 58.200 -0.033 0.000 0.969 131 S CB -1.941 61.233 63.200 -0.043 0.000 1.136 131 S HN 1.929 nan 8.310 nan 0.000 0.635 132 G N 0.330 109.120 108.800 -0.017 0.000 2.225 132 G HA2 -0.056 3.360 3.960 -0.907 0.000 0.267 132 G HA3 -0.056 3.360 3.960 -0.907 0.000 0.267 132 G C 0.143 175.043 174.900 -0.001 0.000 1.024 132 G CA 0.428 45.524 45.100 -0.005 0.000 0.784 132 G HN 1.980 nan 8.290 nan 0.000 0.507 133 A N 0.415 123.230 122.820 -0.009 0.000 2.451 133 A HA 0.602 4.378 4.320 -0.907 0.000 0.266 133 A C 1.013 178.603 177.584 0.010 0.000 1.119 133 A CA 0.882 52.910 52.037 -0.014 0.000 0.786 133 A CB 0.243 19.229 19.000 -0.023 0.000 1.061 133 A HN 0.855 nan 8.150 nan 0.000 0.503 134 T N 6.170 120.734 114.554 0.018 0.000 2.871 134 T HA 0.260 4.066 4.350 -0.907 0.000 0.296 134 T C -2.188 172.534 174.700 0.037 0.000 0.998 134 T CA 0.051 62.173 62.100 0.037 0.000 1.162 134 T CB 0.038 68.937 68.868 0.052 0.000 0.947 134 T HN 0.483 nan 8.240 nan 0.000 0.536 135 P HA 0.126 nan 4.420 nan 0.000 0.272 135 P C 1.082 178.410 177.300 0.047 0.000 1.230 135 P CA -0.456 62.675 63.100 0.052 0.000 0.788 135 P CB 0.510 32.257 31.700 0.077 0.000 0.949 136 V N 1.182 121.111 119.914 0.024 0.000 2.287 136 V HA -0.260 3.315 4.120 -0.907 0.000 0.248 136 V C 1.929 178.050 176.094 0.046 0.000 1.053 136 V CA 1.934 64.232 62.300 -0.004 0.000 1.027 136 V CB -1.199 30.584 31.823 -0.066 0.000 0.646 136 V HN 0.548 nan 8.190 nan 0.000 0.447 137 F N 1.335 121.253 119.950 -0.053 0.000 2.234 137 F HA -0.132 3.859 4.527 -0.893 0.000 0.299 137 F C 1.923 177.789 175.800 0.110 0.000 1.087 137 F CA 1.800 59.804 58.000 0.007 0.000 1.340 137 F CB -0.425 38.588 39.000 0.021 0.000 1.031 137 F HN 0.275 nan 8.300 nan 0.000 0.500 138 D N -0.564 119.870 120.400 0.057 0.000 2.117 138 D HA -0.176 3.920 4.640 -0.907 0.000 0.198 138 D C 1.986 178.291 176.300 0.008 0.000 0.982 138 D CA 1.286 55.303 54.000 0.028 0.000 0.828 138 D CB -0.311 40.536 40.800 0.078 0.000 0.967 138 D HN 0.190 nan 8.370 nan 0.000 0.464 139 N N 0.082 118.785 118.700 0.005 0.000 2.120 139 N HA -0.068 4.127 4.740 -0.907 0.000 0.188 139 N C 1.601 177.084 175.510 -0.044 0.000 1.024 139 N CA 0.803 53.851 53.050 -0.003 0.000 0.852 139 N CB -0.053 38.442 38.487 0.013 0.000 1.003 139 N HN 0.140 nan 8.380 nan 0.000 0.424 140 I N -0.643 119.880 120.570 -0.078 0.000 2.179 140 I HA -0.263 3.362 4.170 -0.907 0.000 0.242 140 I C 2.211 178.272 176.117 -0.093 0.000 1.088 140 I CA 0.975 62.216 61.300 -0.098 0.000 1.357 140 I CB -0.370 37.562 38.000 -0.114 0.000 1.051 140 I HN 0.408 nan 8.210 nan 0.000 0.409 141 W N 2.307 123.378 121.300 -0.382 0.000 2.379 141 W HA -0.210 3.907 4.660 -0.905 0.000 0.307 141 W C 2.120 178.543 176.519 -0.160 0.000 1.200 141 W CA 1.408 58.562 57.345 -0.318 0.000 1.297 141 W CB -0.318 28.872 29.460 -0.450 0.000 1.140 141 W HN 0.157 nan 8.180 nan 0.000 0.507 142 N N 0.555 119.177 118.700 -0.130 0.000 2.192 142 N HA -0.261 3.934 4.740 -0.907 0.000 0.188 142 N C 1.641 177.014 175.510 -0.227 0.000 1.013 142 N CA 2.276 55.223 53.050 -0.173 0.000 0.863 142 N CB -0.479 37.984 38.487 -0.040 0.000 0.990 142 N HN 0.475 nan 8.380 nan 0.000 0.430 143 Q N -1.266 118.417 119.800 -0.195 0.000 2.204 143 Q HA 0.273 4.069 4.340 -0.907 0.000 0.209 143 Q C 0.434 176.313 176.000 -0.202 0.000 0.861 143 Q CA 0.170 55.873 55.803 -0.166 0.000 0.971 143 Q CB 0.216 28.897 28.738 -0.096 0.000 1.095 143 Q HN 0.106 nan 8.270 nan 0.000 0.486 144 G N 1.849 110.450 108.800 -0.333 0.000 2.323 144 G HA2 -0.264 3.152 3.960 -0.907 0.000 0.292 144 G HA3 -0.264 3.152 3.960 -0.907 0.000 0.292 144 G C 0.386 175.191 174.900 -0.159 0.000 1.040 144 G CA 0.560 45.459 45.100 -0.335 0.000 0.942 144 G HN 0.474 nan 8.290 nan 0.000 0.506 145 L N -1.175 119.991 121.223 -0.095 0.000 2.446 145 L HA 0.234 4.030 4.340 -0.907 0.000 0.219 145 L C 1.341 178.251 176.870 0.068 0.000 1.116 145 L CA 0.913 55.744 54.840 -0.015 0.000 0.844 145 L CB -0.017 42.029 42.059 -0.021 0.000 0.970 145 L HN 0.456 nan 8.230 nan 0.000 0.457 146 V N -4.857 115.140 119.914 0.138 0.000 2.823 146 V HA 0.379 3.954 4.120 -0.907 0.000 0.312 146 V C 0.928 177.245 176.094 0.370 0.000 1.072 146 V CA -0.396 62.078 62.300 0.290 0.000 0.937 146 V CB 1.681 33.768 31.823 0.441 0.000 1.013 146 V HN 0.125 nan 8.190 nan 0.000 0.430 147 S N 2.169 118.071 115.700 0.336 0.000 2.453 147 S HA 0.088 4.013 4.470 -0.907 0.000 0.231 147 S C 0.572 175.478 174.600 0.510 0.000 1.005 147 S CA 0.432 58.834 58.200 0.336 0.000 0.949 147 S CB -0.436 62.896 63.200 0.220 0.000 0.774 147 S HN 0.891 nan 8.310 nan 0.000 0.510 148 Q N 0.524 120.620 119.800 0.494 0.000 2.347 148 Q HA 0.360 4.156 4.340 -0.907 0.000 0.271 148 Q C -1.719 174.300 176.000 0.031 0.000 1.064 148 Q CA -0.631 55.327 55.803 0.258 0.000 0.800 148 Q CB 1.710 30.559 28.738 0.186 0.000 1.304 148 Q HN -0.007 nan 8.270 nan 0.000 0.438 149 D N 3.020 123.035 120.400 -0.641 0.000 2.934 149 D HA 0.274 4.370 4.640 -0.907 0.000 0.237 149 D C -1.314 175.032 176.300 0.077 0.000 1.158 149 D CA 0.017 53.592 54.000 -0.708 0.000 0.971 149 D CB -0.514 39.447 40.800 -1.397 0.000 1.123 149 D HN 0.356 nan 8.370 nan 0.000 0.467 150 L N -1.224 120.215 121.223 0.360 0.000 2.710 150 L HA 0.732 4.528 4.340 -0.907 0.000 0.260 150 L C -1.426 175.514 176.870 0.117 0.000 0.993 150 L CA -1.347 53.571 54.840 0.129 0.000 0.877 150 L CB 1.109 43.178 42.059 0.017 0.000 1.461 150 L HN -0.121 nan 8.230 nan 0.000 0.413 151 F N -1.216 118.607 119.950 -0.212 0.000 2.631 151 F HA 0.973 4.945 4.527 -0.924 0.000 0.308 151 F C -0.654 175.022 175.800 -0.207 0.000 1.097 151 F CA -0.642 57.188 58.000 -0.284 0.000 0.952 151 F CB 1.610 40.243 39.000 -0.612 0.000 1.307 151 F HN 0.717 nan 8.300 nan 0.000 0.450 152 S N 0.670 116.293 115.700 -0.128 0.000 2.568 152 S HA 0.900 4.826 4.470 -0.907 0.000 0.293 152 S C -1.402 173.004 174.600 -0.322 0.000 1.089 152 S CA -0.868 57.134 58.200 -0.329 0.000 0.945 152 S CB 1.896 64.874 63.200 -0.370 0.000 1.077 152 S HN 0.737 nan 8.310 nan 0.000 0.485 153 V N 2.491 122.118 119.914 -0.478 0.000 2.588 153 V HA 0.539 4.114 4.120 -0.907 0.000 0.304 153 V C -1.580 174.310 176.094 -0.339 0.000 1.042 153 V CA -0.691 61.412 62.300 -0.328 0.000 0.877 153 V CB 1.420 33.154 31.823 -0.150 0.000 0.996 153 V HN 0.928 nan 8.190 nan 0.000 0.425 154 Y N 5.719 125.832 120.300 -0.311 0.000 2.338 154 Y HA 0.742 5.141 4.550 -0.251 0.000 0.333 154 Y C -1.266 174.478 175.900 -0.261 0.000 0.968 154 Y CA -1.399 56.592 58.100 -0.181 0.000 1.123 154 Y CB 1.559 39.907 38.460 -0.187 0.000 1.165 154 Y HN 0.551 nan 8.280 nan 0.000 0.452 155 L N 6.931 127.634 121.223 -0.867 0.000 2.316 155 L HA 0.449 4.245 4.340 -0.907 0.000 0.280 155 L C 0.273 176.621 176.870 -0.871 0.000 1.006 155 L CA -0.902 53.369 54.840 -0.949 0.000 0.836 155 L CB 1.506 43.015 42.059 -0.918 0.000 1.221 155 L HN 0.800 nan 8.230 nan 0.000 0.418 156 S N 2.163 117.394 115.700 -0.780 0.000 2.580 156 S HA 0.567 4.492 4.470 -0.907 0.000 0.266 156 S C 0.244 174.803 174.600 -0.070 0.000 1.354 156 S CA -0.622 57.376 58.200 -0.338 0.000 1.008 156 S CB 1.347 64.462 63.200 -0.141 0.000 0.898 156 S HN 0.643 nan 8.310 nan 0.000 0.555 157 A N 0.501 123.319 122.820 -0.003 0.000 2.293 157 A HA 0.535 4.311 4.320 -0.907 0.000 0.302 157 A C 0.229 177.819 177.584 0.010 0.000 1.119 157 A CA -0.578 51.468 52.037 0.015 0.000 0.823 157 A CB -0.346 18.659 19.000 0.007 0.000 1.097 157 A HN 0.955 nan 8.150 nan 0.000 0.491 158 D N 0.482 120.882 120.400 -0.001 0.000 2.956 158 D HA -0.175 3.921 4.640 -0.907 0.000 0.206 158 D C 0.197 176.474 176.300 -0.038 0.000 1.269 158 D CA 2.238 56.223 54.000 -0.025 0.000 0.694 158 D CB -0.974 39.811 40.800 -0.025 0.000 0.910 158 D HN 0.714 nan 8.370 nan 0.000 0.389 159 D N -1.847 118.518 120.400 -0.058 0.000 2.837 159 D HA -0.229 3.866 4.640 -0.907 0.000 0.195 159 D C -0.063 176.214 176.300 -0.039 0.000 1.033 159 D CA 1.304 55.260 54.000 -0.074 0.000 1.021 159 D CB -0.361 40.388 40.800 -0.086 0.000 1.101 159 D HN 0.409 nan 8.370 nan 0.000 0.431 160 Q N 0.705 120.498 119.800 -0.012 0.000 2.386 160 Q HA 0.274 4.070 4.340 -0.907 0.000 0.282 160 Q C 0.604 176.610 176.000 0.010 0.000 1.050 160 Q CA 0.477 56.285 55.803 0.009 0.000 0.918 160 Q CB 0.692 29.450 28.738 0.034 0.000 1.266 160 Q HN 0.458 nan 8.270 nan 0.000 0.423 161 S N -0.878 114.834 115.700 0.021 0.000 2.632 161 S HA 0.733 4.658 4.470 -0.907 0.000 0.271 161 S C 0.840 175.478 174.600 0.062 0.000 1.260 161 S CA 0.004 58.217 58.200 0.021 0.000 1.010 161 S CB 1.669 64.880 63.200 0.018 0.000 0.965 161 S HN 0.878 nan 8.310 nan 0.000 0.534 162 G N 0.193 109.030 108.800 0.061 0.000 2.318 162 G HA2 -0.135 3.280 3.960 -0.907 0.000 0.172 162 G HA3 -0.135 3.280 3.960 -0.907 0.000 0.172 162 G C 0.024 174.988 174.900 0.107 0.000 1.002 162 G CA -0.184 45.013 45.100 0.162 0.000 0.697 162 G HN 0.883 nan 8.290 nan 0.000 0.483 163 S N 0.533 116.170 115.700 -0.104 0.000 2.537 163 S HA 0.512 4.438 4.470 -0.907 0.000 0.286 163 S C 0.502 174.978 174.600 -0.207 0.000 1.299 163 S CA 0.577 58.594 58.200 -0.304 0.000 1.067 163 S CB 1.476 64.538 63.200 -0.230 0.000 0.864 163 S HN 1.596 nan 8.310 nan 0.000 0.494 164 V N 0.651 120.414 119.914 -0.250 0.000 3.188 164 V HA 0.856 4.432 4.120 -0.907 0.000 0.305 164 V C -1.011 174.894 176.094 -0.314 0.000 1.232 164 V CA -1.009 61.146 62.300 -0.243 0.000 1.043 164 V CB 1.993 33.710 31.823 -0.176 0.000 1.068 164 V HN 0.478 nan 8.190 nan 0.000 0.439 165 V N 2.158 121.851 119.914 -0.368 0.000 2.525 165 V HA 0.583 4.158 4.120 -0.907 0.000 0.299 165 V C -0.569 175.244 176.094 -0.468 0.000 1.034 165 V CA -0.276 61.736 62.300 -0.480 0.000 0.863 165 V CB 1.445 32.852 31.823 -0.693 0.000 0.999 165 V HN 0.792 nan 8.190 nan 0.000 0.423 166 I N 4.962 125.328 120.570 -0.340 0.000 2.330 166 I HA 0.458 4.083 4.170 -0.907 0.000 0.289 166 I C -0.650 175.368 176.117 -0.164 0.000 1.001 166 I CA -0.153 61.061 61.300 -0.142 0.000 1.193 166 I CB 1.074 39.109 38.000 0.059 0.000 1.345 166 I HN 0.399 nan 8.210 nan 0.000 0.461 167 F N 3.688 123.725 119.950 0.145 0.000 2.396 167 F HA 0.425 4.422 4.527 -0.883 0.000 0.343 167 F C 1.460 177.430 175.800 0.283 0.000 1.104 167 F CA -0.383 57.748 58.000 0.219 0.000 1.161 167 F CB 1.098 40.244 39.000 0.243 0.000 1.146 167 F HN 0.706 nan 8.300 nan 0.000 0.522 168 G N 1.994 111.113 108.800 0.530 0.000 2.356 168 G HA2 0.114 3.529 3.960 -0.907 0.000 0.296 168 G HA3 0.114 3.529 3.960 -0.907 0.000 0.296 168 G C 0.140 175.217 174.900 0.295 0.000 1.022 168 G CA 0.170 45.530 45.100 0.433 0.000 0.961 168 G HN 1.365 nan 8.290 nan 0.000 0.510 169 G N -1.479 107.468 108.800 0.244 0.000 2.547 169 G HA2 0.639 4.055 3.960 -0.907 0.000 0.291 169 G HA3 0.639 4.055 3.960 -0.907 0.000 0.291 169 G C -1.256 173.778 174.900 0.223 0.000 1.471 169 G CA -0.752 44.477 45.100 0.214 0.000 0.798 169 G HN 0.736 nan 8.290 nan 0.000 0.504 170 I N 0.727 121.446 120.570 0.247 0.000 2.582 170 I HA 0.365 3.990 4.170 -0.907 0.000 0.292 170 I C -1.510 174.778 176.117 0.285 0.000 1.066 170 I CA -0.737 60.769 61.300 0.344 0.000 1.053 170 I CB 2.651 40.860 38.000 0.348 0.000 1.241 170 I HN 0.345 nan 8.210 nan 0.000 0.421 171 D N 3.531 124.117 120.400 0.310 0.000 2.440 171 D HA 0.183 4.279 4.640 -0.907 0.000 0.239 171 D C 0.882 177.093 176.300 -0.148 0.000 1.084 171 D CA -0.236 53.832 54.000 0.114 0.000 0.843 171 D CB 1.762 42.699 40.800 0.229 0.000 1.097 171 D HN 0.578 nan 8.370 nan 0.000 0.531 172 S N 1.372 116.929 115.700 -0.238 0.000 2.547 172 S HA -0.156 3.769 4.470 -0.907 0.000 0.235 172 S C 1.657 175.778 174.600 -0.798 0.000 0.980 172 S CA 0.858 58.690 58.200 -0.614 0.000 0.941 172 S CB -0.200 62.771 63.200 -0.383 0.000 0.763 172 S HN 0.378 nan 8.310 nan 0.000 0.532 173 S N -0.170 115.145 115.700 -0.641 0.000 2.527 173 S HA 0.097 4.023 4.470 -0.907 0.000 0.222 173 S C 1.104 175.245 174.600 -0.766 0.000 0.985 173 S CA -0.190 57.615 58.200 -0.658 0.000 0.921 173 S CB -0.749 62.073 63.200 -0.630 0.000 0.772 173 S HN 0.538 nan 8.310 nan 0.000 0.529 174 Y N 1.909 121.802 120.300 -0.679 0.000 2.490 174 Y HA 0.302 4.345 4.550 -0.845 0.000 0.281 174 Y C 0.570 176.125 175.900 -0.576 0.000 1.174 174 Y CA -1.090 56.566 58.100 -0.741 0.000 1.295 174 Y CB -0.455 37.474 38.460 -0.885 0.000 1.062 174 Y HN 0.617 nan 8.280 nan 0.000 0.522 175 Y N -3.144 116.902 120.300 -0.423 0.000 2.670 175 Y HA 0.681 4.676 4.550 -0.926 0.000 0.334 175 Y C -0.591 175.206 175.900 -0.171 0.000 1.185 175 Y CA -1.886 56.073 58.100 -0.235 0.000 1.053 175 Y CB 0.849 39.208 38.460 -0.168 0.000 1.298 175 Y HN -0.198 nan 8.280 nan 0.000 0.459 176 T N -0.572 114.048 114.554 0.111 0.000 2.885 176 T HA 0.772 4.577 4.350 -0.907 0.000 0.285 176 T C 0.408 175.224 174.700 0.193 0.000 1.019 176 T CA -0.130 61.986 62.100 0.028 0.000 1.010 176 T CB 1.015 69.881 68.868 -0.004 0.000 1.022 176 T HN 2.280 nan 8.240 nan 0.000 0.466 177 G N 2.049 110.916 108.800 0.111 0.000 2.553 177 G HA2 -0.059 3.356 3.960 -0.907 0.000 0.242 177 G HA3 -0.059 3.356 3.960 -0.907 0.000 0.242 177 G C -0.257 174.778 174.900 0.225 0.000 1.277 177 G CA -0.307 44.872 45.100 0.131 0.000 0.910 177 G HN 1.327 nan 8.290 nan 0.000 0.576 178 S N -0.425 115.351 115.700 0.127 0.000 2.608 178 S HA 0.709 4.635 4.470 -0.907 0.000 0.291 178 S C 0.306 174.875 174.600 -0.053 0.000 1.146 178 S CA -0.655 57.599 58.200 0.090 0.000 1.043 178 S CB 1.660 64.894 63.200 0.057 0.000 1.037 178 S HN 0.658 nan 8.310 nan 0.000 0.520 179 L N 2.741 123.880 121.223 -0.140 0.000 2.326 179 L HA 0.384 4.179 4.340 -0.907 0.000 0.278 179 L C -0.039 176.602 176.870 -0.382 0.000 1.092 179 L CA -0.496 54.101 54.840 -0.406 0.000 0.810 179 L CB 0.588 42.324 42.059 -0.538 0.000 1.153 179 L HN 0.585 nan 8.230 nan 0.000 0.439 180 N N 2.586 121.012 118.700 -0.458 0.000 2.362 180 N HA 0.306 4.502 4.740 -0.907 0.000 0.298 180 N C -1.486 173.714 175.510 -0.517 0.000 1.048 180 N CA -0.463 52.415 53.050 -0.286 0.000 0.858 180 N CB 1.742 40.192 38.487 -0.061 0.000 1.218 180 N HN 0.369 nan 8.380 nan 0.000 0.488 181 W N 1.103 122.385 121.300 -0.030 0.000 2.391 181 W HA 0.445 4.566 4.660 -0.898 0.000 0.311 181 W C -0.160 176.342 176.519 -0.029 0.000 1.087 181 W CA -0.695 56.620 57.345 -0.049 0.000 1.209 181 W CB 1.003 30.439 29.460 -0.039 0.000 1.273 181 W HN 0.009 nan 8.180 nan 0.000 0.482 182 V N 6.271 126.252 119.914 0.112 0.000 2.370 182 V HA 0.384 3.960 4.120 -0.907 0.000 0.283 182 V C -1.689 174.482 176.094 0.128 0.000 1.023 182 V CA -2.301 60.043 62.300 0.073 0.000 0.857 182 V CB 1.317 33.124 31.823 -0.027 0.000 0.985 182 V HN 0.290 nan 8.190 nan 0.000 0.443 183 P HA 0.226 nan 4.420 nan 0.000 0.278 183 P C -0.504 176.870 177.300 0.123 0.000 1.238 183 P CA -0.149 63.026 63.100 0.125 0.000 0.794 183 P CB 1.501 33.255 31.700 0.089 0.000 0.955 184 V N 3.138 123.145 119.914 0.154 0.000 2.530 184 V HA 0.056 3.631 4.120 -0.907 0.000 0.282 184 V C 2.015 178.136 176.094 0.046 0.000 1.048 184 V CA 0.533 62.915 62.300 0.136 0.000 0.997 184 V CB 0.551 32.480 31.823 0.177 0.000 0.987 184 V HN 0.777 nan 8.190 nan 0.000 0.477 185 T N 2.582 117.153 114.554 0.029 0.000 2.818 185 T HA 0.076 3.881 4.350 -0.907 0.000 0.246 185 T C 0.515 175.191 174.700 -0.041 0.000 1.036 185 T CA 0.364 62.466 62.100 0.003 0.000 1.160 185 T CB 0.047 68.926 68.868 0.018 0.000 0.869 185 T HN 0.295 nan 8.240 nan 0.000 0.419 186 V N 2.695 122.578 119.914 -0.051 0.000 2.334 186 V HA 0.334 3.910 4.120 -0.907 0.000 0.281 186 V C -0.420 175.528 176.094 -0.243 0.000 1.016 186 V CA -0.892 61.347 62.300 -0.102 0.000 0.832 186 V CB 1.114 32.921 31.823 -0.028 0.000 0.999 186 V HN 0.479 nan 8.190 nan 0.000 0.439 187 E N 3.767 123.711 120.200 -0.427 0.000 2.029 187 E HA 0.456 4.262 4.350 -0.907 0.000 0.276 187 E C 0.814 176.955 176.600 -0.765 0.000 1.163 187 E CA 0.424 56.239 56.400 -0.975 0.000 0.909 187 E CB 0.845 29.939 29.700 -1.011 0.000 1.046 187 E HN 0.925 nan 8.360 nan 0.000 0.406 188 G N 2.888 111.314 108.800 -0.623 0.000 3.962 188 G HA2 -0.017 3.399 3.960 -0.907 0.000 0.147 188 G HA3 -0.017 3.399 3.960 -0.907 0.000 0.147 188 G C -0.596 174.151 174.900 -0.254 0.000 1.294 188 G CA -0.315 44.566 45.100 -0.364 0.000 1.011 188 G HN 0.340 nan 8.290 nan 0.000 0.432 189 Y N -0.565 119.711 120.300 -0.041 0.000 2.418 189 Y HA 0.586 4.590 4.550 -0.910 0.000 0.327 189 Y C -0.383 175.541 175.900 0.040 0.000 1.309 189 Y CA -0.812 57.329 58.100 0.069 0.000 1.423 189 Y CB 0.746 39.275 38.460 0.114 0.000 1.423 189 Y HN 0.214 nan 8.280 nan 0.000 0.532 190 W N 2.046 123.608 121.300 0.437 0.000 2.226 190 W HA 0.353 4.482 4.660 -0.885 0.000 0.379 190 W C -0.255 176.404 176.519 0.234 0.000 0.923 190 W CA -0.260 57.310 57.345 0.375 0.000 1.524 190 W CB 0.133 29.847 29.460 0.424 0.000 1.552 190 W HN 0.253 nan 8.180 nan 0.000 0.337 191 Q N 4.405 124.385 119.800 0.299 0.000 2.257 191 Q HA 0.601 4.396 4.340 -0.907 0.000 0.255 191 Q C -0.127 175.955 176.000 0.135 0.000 0.920 191 Q CA -0.448 55.464 55.803 0.183 0.000 0.927 191 Q CB 1.044 29.862 28.738 0.133 0.000 1.229 191 Q HN 0.621 nan 8.270 nan 0.000 0.433 192 I N -0.865 119.757 120.570 0.087 0.000 3.322 192 I HA 0.648 4.274 4.170 -0.907 0.000 0.313 192 I C -0.924 175.204 176.117 0.018 0.000 1.129 192 I CA -1.022 60.307 61.300 0.048 0.000 0.963 192 I CB 2.510 40.518 38.000 0.014 0.000 1.273 192 I HN 0.342 nan 8.210 nan 0.000 0.473 193 T N 2.138 116.696 114.554 0.006 0.000 2.794 193 T HA 0.554 4.360 4.350 -0.907 0.000 0.280 193 T C -0.372 174.312 174.700 -0.027 0.000 0.987 193 T CA -0.443 61.654 62.100 -0.004 0.000 0.993 193 T CB 1.773 70.645 68.868 0.006 0.000 0.939 193 T HN 0.393 nan 8.240 nan 0.000 0.449 194 V N 3.513 123.397 119.914 -0.051 0.000 2.370 194 V HA 0.198 3.774 4.120 -0.907 0.000 0.283 194 V C 0.630 176.682 176.094 -0.071 0.000 1.023 194 V CA -0.573 61.688 62.300 -0.066 0.000 0.857 194 V CB 1.486 33.237 31.823 -0.119 0.000 0.985 194 V HN 0.869 nan 8.190 nan 0.000 0.443 195 D N 2.632 123.008 120.400 -0.040 0.000 2.224 195 D HA 0.003 4.099 4.640 -0.907 0.000 0.205 195 D C 0.824 177.080 176.300 -0.074 0.000 0.965 195 D CA 1.378 55.352 54.000 -0.043 0.000 0.852 195 D CB 0.391 41.180 40.800 -0.018 0.000 0.947 195 D HN 0.746 nan 8.370 nan 0.000 0.494 196 S N -1.132 114.503 115.700 -0.108 0.000 2.712 196 S HA 0.360 4.285 4.470 -0.907 0.000 0.279 196 S C -1.331 173.136 174.600 -0.223 0.000 1.025 196 S CA -0.999 57.107 58.200 -0.156 0.000 0.861 196 S CB 0.458 63.595 63.200 -0.106 0.000 1.091 196 S HN 0.024 nan 8.310 nan 0.000 0.457 197 I N 2.441 122.819 120.570 -0.321 0.000 2.410 197 I HA 0.533 4.159 4.170 -0.907 0.000 0.286 197 I C 0.337 176.272 176.117 -0.303 0.000 1.009 197 I CA -0.394 60.624 61.300 -0.469 0.000 1.111 197 I CB 1.954 39.522 38.000 -0.720 0.000 1.262 197 I HN 0.957 nan 8.210 nan 0.000 0.443 198 T N 3.280 117.699 114.554 -0.225 0.000 2.949 198 T HA 0.784 4.589 4.350 -0.907 0.000 0.287 198 T C -0.535 174.095 174.700 -0.117 0.000 1.034 198 T CA -0.868 61.148 62.100 -0.140 0.000 1.018 198 T CB 2.580 71.398 68.868 -0.083 0.000 1.135 198 T HN 0.576 nan 8.240 nan 0.000 0.532 199 M N 2.242 121.795 119.600 -0.078 0.000 2.238 199 M HA 0.359 4.295 4.480 -0.907 0.000 0.278 199 M C -1.005 175.281 176.300 -0.024 0.000 1.040 199 M CA -0.307 54.965 55.300 -0.045 0.000 0.969 199 M CB 1.056 33.617 32.600 -0.066 0.000 1.694 199 M HN 0.861 nan 8.290 nan 0.000 0.472 200 N N 3.111 121.810 118.700 -0.001 0.000 2.725 200 N HA -0.181 4.015 4.740 -0.907 0.000 0.249 200 N C 0.595 176.100 175.510 -0.008 0.000 1.103 200 N CA 1.911 54.962 53.050 0.002 0.000 0.707 200 N CB -1.423 37.066 38.487 0.003 0.000 1.043 200 N HN 1.226 nan 8.380 nan 0.000 0.553 201 G N -1.365 107.427 108.800 -0.013 0.000 2.176 201 G HA2 -0.321 3.095 3.960 -0.907 0.000 0.253 201 G HA3 -0.321 3.095 3.960 -0.907 0.000 0.253 201 G C -0.246 174.637 174.900 -0.028 0.000 0.979 201 G CA 0.599 45.688 45.100 -0.019 0.000 0.641 201 G HN 0.566 nan 8.290 nan 0.000 0.530 202 E N 0.379 120.558 120.200 -0.035 0.000 2.166 202 E HA 0.618 4.424 4.350 -0.907 0.000 0.275 202 E C 0.329 176.892 176.600 -0.062 0.000 0.941 202 E CA -0.240 56.135 56.400 -0.042 0.000 0.784 202 E CB 1.644 31.322 29.700 -0.037 0.000 1.115 202 E HN 0.584 nan 8.360 nan 0.000 0.399 203 A N 3.923 126.706 122.820 -0.063 0.000 2.545 203 A HA 0.099 3.874 4.320 -0.907 0.000 0.297 203 A C 0.972 178.507 177.584 -0.082 0.000 1.340 203 A CA -0.078 51.910 52.037 -0.083 0.000 1.016 203 A CB -0.933 18.025 19.000 -0.070 0.000 1.122 203 A HN 0.787 nan 8.150 nan 0.000 0.537 204 I N -0.465 120.040 120.570 -0.107 0.000 3.059 204 I HA 0.489 4.115 4.170 -0.907 0.000 0.270 204 I C 0.692 176.760 176.117 -0.081 0.000 1.238 204 I CA 0.706 61.948 61.300 -0.096 0.000 1.478 204 I CB -0.032 37.895 38.000 -0.122 0.000 1.097 204 I HN 0.525 nan 8.210 nan 0.000 0.455 205 A N -0.217 122.542 122.820 -0.103 0.000 2.586 205 A HA 0.432 4.207 4.320 -0.907 0.000 0.291 205 A C 0.216 177.722 177.584 -0.131 0.000 1.062 205 A CA -0.040 51.971 52.037 -0.043 0.000 0.666 205 A CB 0.424 19.456 19.000 0.053 0.000 1.281 205 A HN 0.582 nan 8.150 nan 0.000 0.421 206 c N 0.166 118.736 118.600 -0.051 0.000 4.028 206 c HA -0.053 3.973 4.570 -0.907 0.000 0.300 206 c C 1.533 175.549 174.090 -0.123 0.000 1.399 206 c CA 1.156 57.407 56.329 -0.129 0.000 2.051 206 c CB -2.596 39.644 42.510 -0.450 0.000 1.318 206 c HN 2.307 nan 8.230 nan 0.000 0.696 207 A N -0.163 122.618 122.820 -0.066 0.000 2.119 207 A HA 0.060 3.836 4.320 -0.907 0.000 0.216 207 A C 1.977 179.536 177.584 -0.041 0.000 1.152 207 A CA 1.445 53.447 52.037 -0.059 0.000 0.708 207 A CB -0.198 18.776 19.000 -0.043 0.000 0.805 207 A HN 0.882 nan 8.150 nan 0.000 0.460 208 E N -0.779 119.405 120.200 -0.026 0.000 2.481 208 E HA 0.348 4.154 4.350 -0.907 0.000 0.198 208 E C 0.633 177.223 176.600 -0.016 0.000 1.027 208 E CA 0.364 56.755 56.400 -0.014 0.000 0.900 208 E CB 0.312 30.013 29.700 0.002 0.000 0.993 208 E HN 0.623 nan 8.360 nan 0.000 0.482 209 G N 1.222 110.001 108.800 -0.035 0.000 2.629 209 G HA2 -0.101 3.315 3.960 -0.907 0.000 0.686 209 G HA3 -0.101 3.315 3.960 -0.907 0.000 0.686 209 G C -0.348 174.537 174.900 -0.024 0.000 1.232 209 G CA -0.787 44.289 45.100 -0.039 0.000 0.803 209 G HN 0.347 nan 8.290 nan 0.000 0.638 210 c N -0.563 118.017 118.600 -0.033 0.000 3.275 210 c HA 0.865 4.891 4.570 -0.907 0.000 0.340 210 c C -0.776 173.329 174.090 0.026 0.000 1.366 210 c CA -1.182 55.161 56.329 0.023 0.000 1.227 210 c CB 1.643 44.183 42.510 0.050 0.000 1.512 210 c HN 1.122 nan 8.230 nan 0.000 0.461 211 Q N 0.993 120.851 119.800 0.097 0.000 2.245 211 Q HA 0.758 4.554 4.340 -0.907 0.000 0.256 211 Q C -0.151 175.926 176.000 0.128 0.000 0.942 211 Q CA 0.105 55.959 55.803 0.085 0.000 0.896 211 Q CB 1.935 30.722 28.738 0.082 0.000 1.272 211 Q HN 1.262 nan 8.270 nan 0.000 0.442 212 A N 2.649 125.512 122.820 0.072 0.000 2.449 212 A HA 0.782 4.557 4.320 -0.907 0.000 0.302 212 A C -0.631 176.978 177.584 0.042 0.000 1.048 212 A CA -0.809 51.271 52.037 0.071 0.000 0.708 212 A CB 1.050 20.044 19.000 -0.010 0.000 1.274 212 A HN 0.718 nan 8.150 nan 0.000 0.410 213 I N -0.208 120.386 120.570 0.040 0.000 2.493 213 I HA 0.728 4.353 4.170 -0.907 0.000 0.298 213 I C -0.709 175.464 176.117 0.094 0.000 0.998 213 I CA -1.121 60.231 61.300 0.088 0.000 1.137 213 I CB 1.805 39.813 38.000 0.013 0.000 1.310 213 I HN 0.199 nan 8.210 nan 0.000 0.445 214 V N 4.191 124.221 119.914 0.194 0.000 2.432 214 V HA 0.234 3.810 4.120 -0.907 0.000 0.271 214 V C -0.412 175.832 176.094 0.250 0.000 1.046 214 V CA 0.307 62.713 62.300 0.177 0.000 0.945 214 V CB 0.791 32.739 31.823 0.207 0.000 0.992 214 V HN 0.734 nan 8.190 nan 0.000 0.471 215 D N 3.067 123.568 120.400 0.169 0.000 2.402 215 D HA 0.205 4.301 4.640 -0.907 0.000 0.252 215 D C 1.082 177.454 176.300 0.119 0.000 1.294 215 D CA -0.170 53.925 54.000 0.160 0.000 0.948 215 D CB 2.011 42.890 40.800 0.132 0.000 1.202 215 D HN 0.622 nan 8.370 nan 0.000 0.561 216 T N -0.290 114.320 114.554 0.093 0.000 3.007 216 T HA 0.015 3.821 4.350 -0.907 0.000 0.270 216 T C 1.770 176.522 174.700 0.087 0.000 1.107 216 T CA 0.788 62.916 62.100 0.046 0.000 1.118 216 T CB 0.104 68.960 68.868 -0.021 0.000 0.889 216 T HN 0.318 nan 8.240 nan 0.000 0.506 217 G N 0.874 109.731 108.800 0.095 0.000 2.511 217 G HA2 0.125 3.540 3.960 -0.907 0.000 0.217 217 G HA3 0.125 3.540 3.960 -0.907 0.000 0.217 217 G C 0.547 175.521 174.900 0.125 0.000 1.133 217 G CA 0.137 45.295 45.100 0.097 0.000 0.792 217 G HN 0.511 nan 8.290 nan 0.000 0.539 218 T N 0.629 115.256 114.554 0.122 0.000 2.799 218 T HA 0.368 4.174 4.350 -0.907 0.000 0.286 218 T C 1.442 176.215 174.700 0.122 0.000 0.973 218 T CA 0.029 62.198 62.100 0.115 0.000 1.035 218 T CB 1.724 70.646 68.868 0.091 0.000 0.932 218 T HN 0.169 nan 8.240 nan 0.000 0.469 219 S N 2.878 118.654 115.700 0.127 0.000 2.496 219 S HA 0.202 4.128 4.470 -0.907 0.000 0.224 219 S C 0.696 175.352 174.600 0.094 0.000 0.996 219 S CA 0.025 58.304 58.200 0.132 0.000 0.927 219 S CB -0.161 63.124 63.200 0.141 0.000 0.774 219 S HN 0.502 nan 8.310 nan 0.000 0.524 220 L N 0.015 121.280 121.223 0.070 0.000 2.267 220 L HA 0.564 4.359 4.340 -0.907 0.000 0.264 220 L C -0.756 176.120 176.870 0.010 0.000 1.021 220 L CA -1.284 53.575 54.840 0.032 0.000 0.861 220 L CB 0.756 42.838 42.059 0.038 0.000 1.443 220 L HN 0.068 nan 8.230 nan 0.000 0.475 221 L N 0.941 122.119 121.223 -0.074 0.000 2.288 221 L HA 0.339 4.134 4.340 -0.907 0.000 0.283 221 L C -0.259 176.673 176.870 0.103 0.000 1.072 221 L CA 0.241 55.043 54.840 -0.064 0.000 0.862 221 L CB 0.320 42.134 42.059 -0.407 0.000 1.245 221 L HN 0.489 nan 8.230 nan 0.000 0.432 222 T N 2.545 117.182 114.554 0.138 0.000 2.909 222 T HA 0.843 4.648 4.350 -0.907 0.000 0.286 222 T C 0.286 175.008 174.700 0.037 0.000 1.002 222 T CA -0.357 61.801 62.100 0.097 0.000 1.074 222 T CB 1.600 70.486 68.868 0.029 0.000 0.984 222 T HN 0.730 nan 8.240 nan 0.000 0.495 223 G N 1.757 110.402 108.800 -0.258 0.000 2.649 223 G HA2 0.617 4.033 3.960 -0.907 0.000 0.290 223 G HA3 0.617 4.033 3.960 -0.907 0.000 0.290 223 G C -3.329 171.092 174.900 -0.798 0.000 1.426 223 G CA -1.436 43.061 45.100 -1.005 0.000 0.794 223 G HN 0.383 nan 8.290 nan 0.000 0.483 224 P HA 0.145 nan 4.420 nan 0.000 0.266 224 P C 1.134 178.238 177.300 -0.327 0.000 1.195 224 P CA 0.146 62.971 63.100 -0.458 0.000 0.768 224 P CB 0.760 32.244 31.700 -0.360 0.000 0.838 225 T N 0.887 115.326 114.554 -0.192 0.000 2.624 225 T HA -0.177 3.628 4.350 -0.907 0.000 0.268 225 T C 1.799 176.437 174.700 -0.102 0.000 1.041 225 T CA 2.212 64.237 62.100 -0.125 0.000 1.159 225 T CB -0.592 68.228 68.868 -0.081 0.000 0.863 225 T HN 0.395 nan 8.240 nan 0.000 0.434 226 S N 1.401 117.051 115.700 -0.084 0.000 2.348 226 S HA -0.053 3.873 4.470 -0.907 0.000 0.221 226 S C -0.268 174.307 174.600 -0.041 0.000 1.033 226 S CA 1.385 59.554 58.200 -0.051 0.000 1.010 226 S CB -1.145 62.037 63.200 -0.030 0.000 0.891 226 S HN 0.518 nan 8.310 nan 0.000 0.442 227 P HA -0.052 nan 4.420 nan 0.000 0.216 227 P C 1.307 178.615 177.300 0.015 0.000 1.150 227 P CA 0.941 64.071 63.100 0.050 0.000 0.837 227 P CB -0.208 31.628 31.700 0.227 0.000 0.786 228 I N 0.115 120.636 120.570 -0.082 0.000 2.361 228 I HA -0.168 3.458 4.170 -0.907 0.000 0.251 228 I C 2.425 178.487 176.117 -0.092 0.000 1.133 228 I CA 1.273 62.515 61.300 -0.096 0.000 1.413 228 I CB -1.573 36.360 38.000 -0.112 0.000 1.073 228 I HN -0.070 nan 8.210 nan 0.000 0.424 229 A N 1.010 123.791 122.820 -0.066 0.000 1.930 229 A HA -0.185 3.591 4.320 -0.907 0.000 0.217 229 A C 2.070 179.620 177.584 -0.057 0.000 1.175 229 A CA 1.482 53.489 52.037 -0.050 0.000 0.627 229 A CB -0.516 18.462 19.000 -0.037 0.000 0.815 229 A HN 0.415 nan 8.150 nan 0.000 0.443 230 N N 0.222 118.887 118.700 -0.058 0.000 2.142 230 N HA -0.069 4.127 4.740 -0.907 0.000 0.186 230 N C 1.716 177.163 175.510 -0.105 0.000 1.023 230 N CA 1.469 54.482 53.050 -0.061 0.000 0.852 230 N CB -0.404 38.056 38.487 -0.045 0.000 0.998 230 N HN 0.548 nan 8.380 nan 0.000 0.424 231 I N 1.313 121.785 120.570 -0.164 0.000 2.179 231 I HA -0.291 3.334 4.170 -0.907 0.000 0.242 231 I C 2.438 178.395 176.117 -0.266 0.000 1.088 231 I CA 1.167 62.285 61.300 -0.305 0.000 1.357 231 I CB -0.231 37.425 38.000 -0.572 0.000 1.051 231 I HN 0.097 nan 8.210 nan 0.000 0.409 232 Q N 0.703 120.391 119.800 -0.187 0.000 2.061 232 Q HA -0.205 3.591 4.340 -0.907 0.000 0.204 232 Q C 2.355 178.328 176.000 -0.045 0.000 0.984 232 Q CA 2.589 58.341 55.803 -0.085 0.000 0.846 232 Q CB -0.104 28.617 28.738 -0.028 0.000 0.902 232 Q HN 0.585 nan 8.270 nan 0.000 0.421 233 S N 0.179 115.852 115.700 -0.046 0.000 2.447 233 S HA -0.124 3.801 4.470 -0.907 0.000 0.233 233 S C 1.038 175.623 174.600 -0.026 0.000 1.006 233 S CA 1.206 59.390 58.200 -0.025 0.000 0.957 233 S CB -0.098 63.087 63.200 -0.024 0.000 0.773 233 S HN 0.292 nan 8.310 nan 0.000 0.507 234 D N 2.039 122.407 120.400 -0.052 0.000 2.277 234 D HA 0.082 4.178 4.640 -0.907 0.000 0.208 234 D C 1.660 177.951 176.300 -0.014 0.000 0.962 234 D CA 0.691 54.664 54.000 -0.045 0.000 0.865 234 D CB -0.153 40.596 40.800 -0.084 0.000 0.939 234 D HN 0.707 nan 8.370 nan 0.000 0.510 235 I N -3.737 116.828 120.570 -0.007 0.000 3.875 235 I HA 0.348 3.974 4.170 -0.907 0.000 0.329 235 I C 1.065 177.238 176.117 0.092 0.000 1.295 235 I CA 0.290 61.636 61.300 0.077 0.000 1.129 235 I CB 0.156 38.234 38.000 0.131 0.000 1.008 235 I HN -0.030 nan 8.210 nan 0.000 0.413 236 G N 1.793 110.624 108.800 0.052 0.000 2.143 236 G HA2 -0.233 3.183 3.960 -0.907 0.000 0.248 236 G HA3 -0.233 3.183 3.960 -0.907 0.000 0.248 236 G C 0.307 175.239 174.900 0.054 0.000 0.991 236 G CA 0.064 45.194 45.100 0.050 0.000 0.689 236 G HN 0.948 nan 8.290 nan 0.000 0.522 237 A N 0.208 123.062 122.820 0.057 0.000 2.289 237 A HA 0.819 4.595 4.320 -0.907 0.000 0.298 237 A C 0.611 178.219 177.584 0.041 0.000 1.208 237 A CA 0.743 52.817 52.037 0.062 0.000 0.845 237 A CB 0.724 19.775 19.000 0.086 0.000 1.125 237 A HN 1.881 nan 8.150 nan 0.000 0.517 238 S N 1.720 117.443 115.700 0.038 0.000 2.600 238 S HA 0.585 4.511 4.470 -0.907 0.000 0.300 238 S C -0.496 174.122 174.600 0.030 0.000 1.087 238 S CA -0.803 57.413 58.200 0.028 0.000 0.965 238 S CB 1.487 64.701 63.200 0.023 0.000 1.089 238 S HN 0.774 nan 8.310 nan 0.000 0.496 239 E N 1.594 121.809 120.200 0.024 0.000 2.259 239 E HA 0.161 3.967 4.350 -0.907 0.000 0.281 239 E C -0.093 176.520 176.600 0.021 0.000 1.037 239 E CA -0.541 55.873 56.400 0.023 0.000 0.854 239 E CB 0.465 30.176 29.700 0.018 0.000 1.051 239 E HN 0.709 nan 8.360 nan 0.000 0.409 240 N N 2.581 121.294 118.700 0.022 0.000 2.443 240 N HA 0.024 4.220 4.740 -0.907 0.000 0.294 240 N C 0.620 176.140 175.510 0.016 0.000 1.289 240 N CA -0.254 52.808 53.050 0.019 0.000 0.966 240 N CB -0.057 38.443 38.487 0.021 0.000 1.122 240 N HN 0.295 nan 8.380 nan 0.000 0.569 241 S N -0.797 114.911 115.700 0.014 0.000 2.368 241 S HA -0.150 3.776 4.470 -0.907 0.000 0.225 241 S C 0.383 174.990 174.600 0.012 0.000 1.030 241 S CA 1.572 59.779 58.200 0.012 0.000 0.999 241 S CB -0.544 62.662 63.200 0.011 0.000 0.844 241 S HN 0.670 nan 8.310 nan 0.000 0.459 242 D N 1.148 121.557 120.400 0.014 0.000 2.395 242 D HA 0.352 4.447 4.640 -0.907 0.000 0.250 242 D C 0.930 177.240 176.300 0.016 0.000 1.203 242 D CA 0.364 54.373 54.000 0.014 0.000 0.872 242 D CB -0.589 40.219 40.800 0.014 0.000 0.941 242 D HN 0.410 nan 8.370 nan 0.000 0.504 243 G N 1.474 110.284 108.800 0.016 0.000 2.371 243 G HA2 -0.255 3.160 3.960 -0.907 0.000 0.299 243 G HA3 -0.255 3.160 3.960 -0.907 0.000 0.299 243 G C -0.529 174.384 174.900 0.022 0.000 1.014 243 G CA -0.063 45.047 45.100 0.017 0.000 1.097 243 G HN 0.279 nan 8.290 nan 0.000 0.512 244 D N -0.056 120.359 120.400 0.026 0.000 2.646 244 D HA 0.446 4.541 4.640 -0.907 0.000 0.245 244 D C 0.572 176.896 176.300 0.041 0.000 1.099 244 D CA -0.703 53.318 54.000 0.034 0.000 0.849 244 D CB 0.898 41.718 40.800 0.033 0.000 1.448 244 D HN -0.039 nan 8.370 nan 0.000 0.489 245 M N 2.767 122.399 119.600 0.054 0.000 2.557 245 M HA 0.164 4.100 4.480 -0.907 0.000 0.328 245 M C -0.149 176.195 176.300 0.073 0.000 1.423 245 M CA -0.712 54.627 55.300 0.065 0.000 1.418 245 M CB -0.549 32.102 32.600 0.084 0.000 1.381 245 M HN 0.114 nan 8.290 nan 0.000 0.467 246 V N 2.129 122.079 119.914 0.060 0.000 2.547 246 V HA 0.898 4.473 4.120 -0.907 0.000 0.299 246 V C -0.091 176.041 176.094 0.062 0.000 1.040 246 V CA -0.788 61.548 62.300 0.059 0.000 0.913 246 V CB 1.847 33.697 31.823 0.043 0.000 0.992 246 V HN 0.412 nan 8.190 nan 0.000 0.449 247 V N 2.627 122.582 119.914 0.068 0.000 2.919 247 V HA 0.549 4.125 4.120 -0.907 0.000 0.316 247 V C 0.418 176.542 176.094 0.050 0.000 1.077 247 V CA -0.470 61.872 62.300 0.069 0.000 0.977 247 V CB 1.963 33.844 31.823 0.096 0.000 1.039 247 V HN 1.063 nan 8.190 nan 0.000 0.441 248 S N 0.399 116.124 115.700 0.042 0.000 2.523 248 S HA 0.089 4.014 4.470 -0.907 0.000 0.275 248 S C 1.173 175.789 174.600 0.027 0.000 1.281 248 S CA -0.589 57.629 58.200 0.030 0.000 1.050 248 S CB 0.388 63.603 63.200 0.026 0.000 0.937 248 S HN 0.847 nan 8.310 nan 0.000 0.492 249 c N 3.528 122.140 118.600 0.020 0.000 2.401 249 c HA -0.061 3.965 4.570 -0.907 0.000 0.286 249 c C 2.512 176.607 174.090 0.009 0.000 1.332 249 c CA 0.842 57.178 56.329 0.012 0.000 1.795 249 c CB -1.604 40.911 42.510 0.008 0.000 1.922 249 c HN 0.888 nan 8.230 nan 0.000 0.520 250 S N 0.590 116.297 115.700 0.012 0.000 2.607 250 S HA 0.116 4.042 4.470 -0.907 0.000 0.224 250 S C 1.785 176.393 174.600 0.013 0.000 0.969 250 S CA 0.791 58.997 58.200 0.010 0.000 0.927 250 S CB -0.124 63.082 63.200 0.011 0.000 0.772 250 S HN 0.770 nan 8.310 nan 0.000 0.533 251 A N 1.067 123.898 122.820 0.019 0.000 2.115 251 A HA 0.307 4.083 4.320 -0.907 0.000 0.211 251 A C 1.787 179.383 177.584 0.020 0.000 1.169 251 A CA -0.001 52.052 52.037 0.026 0.000 0.787 251 A CB -0.357 18.667 19.000 0.041 0.000 0.858 251 A HN 0.443 nan 8.150 nan 0.000 0.474 252 I N 0.623 121.195 120.570 0.003 0.000 2.145 252 I HA -0.310 3.315 4.170 -0.907 0.000 0.244 252 I C 2.376 178.479 176.117 -0.022 0.000 1.075 252 I CA 1.809 63.094 61.300 -0.025 0.000 1.332 252 I CB -0.367 37.609 38.000 -0.040 0.000 1.033 252 I HN 0.252 nan 8.210 nan 0.000 0.410 253 S N 0.093 115.787 115.700 -0.010 0.000 2.469 253 S HA -0.095 3.830 4.470 -0.907 0.000 0.238 253 S C 1.829 176.433 174.600 0.006 0.000 0.998 253 S CA 1.353 59.550 58.200 -0.005 0.000 0.957 253 S CB -0.110 63.089 63.200 -0.002 0.000 0.764 253 S HN 0.434 nan 8.310 nan 0.000 0.514 254 S N 0.533 116.242 115.700 0.015 0.000 2.523 254 S HA 0.335 4.261 4.470 -0.907 0.000 0.217 254 S C 0.363 174.990 174.600 0.044 0.000 0.996 254 S CA -0.234 57.982 58.200 0.026 0.000 0.921 254 S CB 0.095 63.310 63.200 0.026 0.000 0.829 254 S HN 0.323 nan 8.310 nan 0.000 0.495 255 L N 4.072 125.328 121.223 0.055 0.000 2.349 255 L HA 0.358 4.154 4.340 -0.907 0.000 0.275 255 L C -1.986 174.958 176.870 0.124 0.000 1.115 255 L CA -1.928 52.975 54.840 0.106 0.000 0.820 255 L CB 0.242 42.396 42.059 0.157 0.000 1.135 255 L HN 0.014 nan 8.230 nan 0.000 0.445 256 P HA 0.133 nan 4.420 nan 0.000 0.275 256 P C -1.177 176.259 177.300 0.227 0.000 1.266 256 P CA -0.547 62.635 63.100 0.137 0.000 0.793 256 P CB 0.749 32.507 31.700 0.097 0.000 1.074 257 D N -0.322 120.195 120.400 0.194 0.000 2.264 257 D HA 0.362 4.457 4.640 -0.907 0.000 0.249 257 D C 0.160 176.597 176.300 0.228 0.000 1.070 257 D CA -0.023 54.138 54.000 0.267 0.000 0.912 257 D CB 0.376 41.295 40.800 0.197 0.000 1.193 257 D HN 0.205 nan 8.370 nan 0.000 0.427 258 I N 1.541 122.281 120.570 0.283 0.000 2.353 258 I HA 0.238 3.864 4.170 -0.907 0.000 0.293 258 I C -0.423 175.808 176.117 0.189 0.000 0.992 258 I CA -0.774 60.595 61.300 0.115 0.000 1.268 258 I CB 1.324 39.358 38.000 0.057 0.000 1.387 258 I HN -0.083 nan 8.210 nan 0.000 0.478 259 V N 7.045 126.985 119.914 0.044 0.000 2.495 259 V HA 0.405 3.981 4.120 -0.907 0.000 0.298 259 V C -0.572 175.518 176.094 -0.008 0.000 1.031 259 V CA -0.572 61.811 62.300 0.137 0.000 0.871 259 V CB 1.693 33.572 31.823 0.093 0.000 0.988 259 V HN 0.377 nan 8.190 nan 0.000 0.432 260 F N 1.722 121.751 119.950 0.132 0.000 2.411 260 F HA 0.453 4.444 4.527 -0.894 0.000 0.352 260 F C 0.776 176.635 175.800 0.098 0.000 1.123 260 F CA -0.508 57.532 58.000 0.068 0.000 1.044 260 F CB 1.816 40.863 39.000 0.078 0.000 1.135 260 F HN 0.334 nan 8.300 nan 0.000 0.461 261 T N 5.582 120.229 114.554 0.154 0.000 2.762 261 T HA 0.484 4.290 4.350 -0.907 0.000 0.303 261 T C -0.048 174.727 174.700 0.126 0.000 0.977 261 T CA -0.258 61.911 62.100 0.115 0.000 0.961 261 T CB 0.003 68.885 68.868 0.024 0.000 0.944 261 T HN 0.314 nan 8.240 nan 0.000 0.481 262 I N 4.028 124.728 120.570 0.217 0.000 2.359 262 I HA 0.288 3.914 4.170 -0.907 0.000 0.284 262 I C 0.462 176.656 176.117 0.129 0.000 1.018 262 I CA -0.679 60.706 61.300 0.141 0.000 1.173 262 I CB 0.807 38.850 38.000 0.072 0.000 1.326 262 I HN 0.552 nan 8.210 nan 0.000 0.462 263 N N 5.511 124.248 118.700 0.062 0.000 2.708 263 N HA -0.192 4.004 4.740 -0.907 0.000 0.255 263 N C 0.813 176.348 175.510 0.041 0.000 1.046 263 N CA 1.210 54.289 53.050 0.049 0.000 0.715 263 N CB -0.759 37.762 38.487 0.056 0.000 0.895 263 N HN 1.091 nan 8.380 nan 0.000 0.545 264 G N -2.421 106.394 108.800 0.024 0.000 2.245 264 G HA2 -0.298 3.117 3.960 -0.907 0.000 0.264 264 G HA3 -0.298 3.117 3.960 -0.907 0.000 0.264 264 G C 0.127 175.011 174.900 -0.026 0.000 0.985 264 G CA 0.553 45.654 45.100 0.001 0.000 0.625 264 G HN 0.893 nan 8.290 nan 0.000 0.536 265 V N 1.543 121.436 119.914 -0.035 0.000 2.547 265 V HA 0.518 4.094 4.120 -0.907 0.000 0.299 265 V C 0.346 176.300 176.094 -0.233 0.000 1.040 265 V CA -0.720 61.480 62.300 -0.166 0.000 0.913 265 V CB 1.784 33.459 31.823 -0.246 0.000 0.992 265 V HN 0.392 nan 8.190 nan 0.000 0.449 266 Q N 2.915 122.534 119.800 -0.302 0.000 2.274 266 Q HA 0.443 4.239 4.340 -0.907 0.000 0.256 266 Q C -1.703 174.066 176.000 -0.384 0.000 0.927 266 Q CA -0.288 55.395 55.803 -0.200 0.000 0.939 266 Q CB 1.463 30.146 28.738 -0.091 0.000 1.201 266 Q HN 0.696 nan 8.270 nan 0.000 0.426 267 Y N 3.217 123.560 120.300 0.072 0.000 2.686 267 Y HA 0.257 4.264 4.550 -0.904 0.000 0.331 267 Y C -2.085 174.000 175.900 0.308 0.000 0.996 267 Y CA -2.450 55.684 58.100 0.057 0.000 1.293 267 Y CB 0.965 39.344 38.460 -0.135 0.000 1.092 267 Y HN 0.472 nan 8.280 nan 0.000 0.524 268 P HA 0.180 nan 4.420 nan 0.000 0.274 268 P C -0.667 176.891 177.300 0.430 0.000 1.231 268 P CA -0.136 63.188 63.100 0.372 0.000 0.790 268 P CB 2.309 34.146 31.700 0.230 0.000 0.951 269 V N 3.952 124.135 119.914 0.448 0.000 2.409 269 V HA 0.292 3.868 4.120 -0.907 0.000 0.290 269 V C -1.987 174.355 176.094 0.414 0.000 1.017 269 V CA -2.091 60.455 62.300 0.410 0.000 0.841 269 V CB 1.539 33.689 31.823 0.544 0.000 1.003 269 V HN 0.566 nan 8.190 nan 0.000 0.426 270 P HA 0.220 nan 4.420 nan 0.000 0.274 270 P C -2.100 175.138 177.300 -0.102 0.000 1.237 270 P CA -1.559 61.611 63.100 0.117 0.000 0.793 270 P CB 0.873 32.591 31.700 0.031 0.000 0.977 271 P HA -0.139 nan 4.420 nan 0.000 0.221 271 P C 1.311 178.275 177.300 -0.560 0.000 1.145 271 P CA 1.388 63.942 63.100 -0.911 0.000 0.795 271 P CB -0.345 31.116 31.700 -0.398 0.000 0.775 272 S N -1.176 114.365 115.700 -0.266 0.000 2.561 272 S HA 0.193 4.119 4.470 -0.907 0.000 0.225 272 S C 1.894 176.418 174.600 -0.126 0.000 0.977 272 S CA 0.605 58.711 58.200 -0.157 0.000 0.926 272 S CB -0.602 62.543 63.200 -0.092 0.000 0.769 272 S HN 0.159 nan 8.310 nan 0.000 0.533 273 A N 0.968 123.707 122.820 -0.134 0.000 2.055 273 A HA 0.341 4.116 4.320 -0.907 0.000 0.205 273 A C 1.693 179.291 177.584 0.023 0.000 1.235 273 A CA 0.305 52.316 52.037 -0.043 0.000 0.822 273 A CB -0.461 18.533 19.000 -0.011 0.000 0.903 273 A HN 0.713 nan 8.150 nan 0.000 0.473 274 Y N -1.469 118.869 120.300 0.064 0.000 2.457 274 Y HA 0.544 4.547 4.550 -0.911 0.000 0.263 274 Y C -0.043 175.919 175.900 0.103 0.000 1.164 274 Y CA -1.385 56.755 58.100 0.066 0.000 1.274 274 Y CB 0.089 38.647 38.460 0.164 0.000 1.097 274 Y HN 0.029 nan 8.280 nan 0.000 0.523 275 I N 3.827 124.395 120.570 -0.004 0.000 2.405 275 I HA 0.272 3.897 4.170 -0.907 0.000 0.280 275 I C -0.515 175.612 176.117 0.017 0.000 1.027 275 I CA -1.322 60.010 61.300 0.053 0.000 1.161 275 I CB 0.976 38.951 38.000 -0.042 0.000 1.300 275 I HN 0.135 nan 8.210 nan 0.000 0.463 276 L N 5.089 126.344 121.223 0.052 0.000 2.453 276 L HA 0.366 4.161 4.340 -0.907 0.000 0.261 276 L C 0.442 177.324 176.870 0.020 0.000 1.179 276 L CA -0.395 54.462 54.840 0.028 0.000 0.813 276 L CB 0.471 42.554 42.059 0.039 0.000 1.110 276 L HN 0.519 nan 8.230 nan 0.000 0.466 277 Q N 1.033 120.836 119.800 0.005 0.000 2.381 277 Q HA 0.311 4.106 4.340 -0.907 0.000 0.263 277 Q C -1.344 174.655 176.000 -0.001 0.000 1.030 277 Q CA -0.213 55.591 55.803 0.002 0.000 0.772 277 Q CB 1.404 30.138 28.738 -0.007 0.000 1.232 277 Q HN 0.641 nan 8.270 nan 0.000 0.476 278 S N 4.006 119.709 115.700 0.005 0.000 2.528 278 S HA 0.186 4.112 4.470 -0.907 0.000 0.303 278 S C -1.058 173.542 174.600 0.000 0.000 1.123 278 S CA -0.530 57.670 58.200 0.000 0.000 1.138 278 S CB 0.584 63.789 63.200 0.008 0.000 0.984 278 S HN 0.799 nan 8.310 nan 0.000 0.474 279 E N 1.532 121.728 120.200 -0.006 0.000 2.302 279 E HA -0.199 3.607 4.350 -0.907 0.000 0.186 279 E C 0.912 177.512 176.600 -0.000 0.000 1.444 279 E CA 0.435 56.833 56.400 -0.005 0.000 0.671 279 E CB -1.663 28.035 29.700 -0.003 0.000 1.122 279 E HN 1.117 nan 8.360 nan 0.000 0.366 280 G N -0.096 108.704 108.800 -0.001 0.000 2.186 280 G HA2 -0.396 3.020 3.960 -0.907 0.000 0.266 280 G HA3 -0.396 3.020 3.960 -0.907 0.000 0.266 280 G C 0.248 175.152 174.900 0.006 0.000 0.982 280 G CA 0.671 45.772 45.100 0.002 0.000 0.670 280 G HN 0.518 nan 8.290 nan 0.000 0.533 281 S N -1.366 114.339 115.700 0.009 0.000 2.566 281 S HA 0.639 4.564 4.470 -0.907 0.000 0.298 281 S C -0.210 174.401 174.600 0.019 0.000 1.083 281 S CA -0.390 57.819 58.200 0.015 0.000 0.978 281 S CB 2.254 65.464 63.200 0.017 0.000 1.073 281 S HN 0.516 nan 8.310 nan 0.000 0.491 282 c N 4.300 122.916 118.600 0.027 0.000 2.281 282 c HA 0.614 4.639 4.570 -0.907 0.000 0.323 282 c C -0.078 174.045 174.090 0.054 0.000 1.270 282 c CA -0.962 55.388 56.329 0.035 0.000 1.559 282 c CB -0.700 41.830 42.510 0.033 0.000 2.239 282 c HN 0.732 nan 8.230 nan 0.000 0.488 283 I N 2.211 122.817 120.570 0.061 0.000 2.441 283 I HA 0.615 4.240 4.170 -0.907 0.000 0.295 283 I C 0.267 176.454 176.117 0.117 0.000 0.994 283 I CA 0.038 61.386 61.300 0.080 0.000 1.144 283 I CB 1.366 39.405 38.000 0.066 0.000 1.314 283 I HN 0.670 nan 8.210 nan 0.000 0.445 284 S N 3.689 119.485 115.700 0.161 0.000 2.589 284 S HA 0.439 4.365 4.470 -0.907 0.000 0.265 284 S C 0.848 175.576 174.600 0.213 0.000 1.342 284 S CA 0.023 58.373 58.200 0.250 0.000 1.005 284 S CB 1.029 64.421 63.200 0.321 0.000 0.909 284 S HN 1.099 nan 8.310 nan 0.000 0.555 285 G N 0.276 109.211 108.800 0.225 0.000 3.820 285 G HA2 0.454 3.870 3.960 -0.907 0.000 0.293 285 G HA3 0.454 3.870 3.960 -0.907 0.000 0.293 285 G C -0.721 174.136 174.900 -0.071 0.000 1.152 285 G CA -0.434 44.706 45.100 0.065 0.000 0.921 285 G HN 0.511 nan 8.290 nan 0.000 0.544 286 F N 0.627 120.659 119.950 0.137 0.000 2.482 286 F HA 0.525 4.514 4.527 -0.897 0.000 0.331 286 F C 0.169 176.009 175.800 0.067 0.000 1.115 286 F CA -0.922 57.147 58.000 0.115 0.000 0.955 286 F CB 2.282 41.343 39.000 0.101 0.000 1.136 286 F HN 0.226 nan 8.300 nan 0.000 0.452 287 Q N 1.971 121.901 119.800 0.217 0.000 2.331 287 Q HA 0.737 4.533 4.340 -0.907 0.000 0.272 287 Q C -0.756 175.270 176.000 0.043 0.000 1.062 287 Q CA -1.271 54.597 55.803 0.108 0.000 0.806 287 Q CB 2.181 30.961 28.738 0.070 0.000 1.312 287 Q HN 0.764 nan 8.270 nan 0.000 0.431 288 G N 3.230 112.029 108.800 -0.002 0.000 2.415 288 G HA2 0.619 4.034 3.960 -0.907 0.000 0.269 288 G HA3 0.619 4.034 3.960 -0.907 0.000 0.269 288 G C -0.463 174.394 174.900 -0.073 0.000 1.209 288 G CA -0.569 44.486 45.100 -0.074 0.000 0.835 288 G HN 0.564 nan 8.290 nan 0.000 0.534 289 M N 1.988 121.519 119.600 -0.115 0.000 2.387 289 M HA 0.090 4.026 4.480 -0.907 0.000 0.215 289 M C -1.297 174.931 176.300 -0.122 0.000 0.973 289 M CA -0.634 54.612 55.300 -0.090 0.000 0.924 289 M CB 1.861 34.423 32.600 -0.064 0.000 2.471 289 M HN 0.511 nan 8.290 nan 0.000 0.445 290 N N 1.567 120.207 118.700 -0.100 0.000 2.470 290 N HA 0.403 4.598 4.740 -0.907 0.000 0.268 290 N C -0.720 174.747 175.510 -0.073 0.000 1.136 290 N CA -0.011 52.979 53.050 -0.100 0.000 0.961 290 N CB 1.204 39.647 38.487 -0.074 0.000 1.067 290 N HN 0.305 nan 8.380 nan 0.000 0.468 291 V N 4.013 123.882 119.914 -0.076 0.000 2.465 291 V HA 0.307 3.882 4.120 -0.907 0.000 0.263 291 V C -2.356 173.718 176.094 -0.034 0.000 0.981 291 V CA -1.469 60.801 62.300 -0.051 0.000 0.838 291 V CB 0.938 32.721 31.823 -0.066 0.000 1.068 291 V HN 0.591 nan 8.190 nan 0.000 0.458 292 P HA 0.446 nan 4.420 nan 0.000 0.276 292 P C -0.040 177.268 177.300 0.013 0.000 1.235 292 P CA 0.420 63.519 63.100 -0.002 0.000 0.772 292 P CB 1.021 32.720 31.700 -0.002 0.000 0.871 293 T N 0.840 115.408 114.554 0.023 0.000 2.888 293 T HA 0.167 3.973 4.350 -0.907 0.000 0.288 293 T C 1.149 175.869 174.700 0.034 0.000 1.063 293 T CA -0.496 61.629 62.100 0.042 0.000 1.010 293 T CB 1.563 70.467 68.868 0.061 0.000 1.214 293 T HN 0.385 nan 8.240 nan 0.000 0.533 294 E N 0.808 121.029 120.200 0.035 0.000 2.130 294 E HA -0.149 3.656 4.350 -0.907 0.000 0.196 294 E C 1.533 178.148 176.600 0.025 0.000 0.998 294 E CA 1.536 57.951 56.400 0.024 0.000 0.806 294 E CB -0.028 29.684 29.700 0.019 0.000 0.738 294 E HN 0.599 nan 8.360 nan 0.000 0.459 295 S N -0.542 115.178 115.700 0.032 0.000 2.786 295 S HA 0.319 4.244 4.470 -0.907 0.000 0.223 295 S C 0.818 175.442 174.600 0.040 0.000 0.956 295 S CA 0.038 58.258 58.200 0.034 0.000 0.961 295 S CB 0.111 63.334 63.200 0.037 0.000 0.784 295 S HN 0.553 nan 8.310 nan 0.000 0.519 296 G N 1.321 110.142 108.800 0.035 0.000 2.508 296 G HA2 -0.162 3.254 3.960 -0.907 0.000 0.220 296 G HA3 -0.162 3.254 3.960 -0.907 0.000 0.220 296 G C -1.052 173.869 174.900 0.035 0.000 1.287 296 G CA -0.734 44.388 45.100 0.036 0.000 0.916 296 G HN 0.358 nan 8.290 nan 0.000 0.574 297 E N 0.458 120.683 120.200 0.041 0.000 2.316 297 E HA 0.406 4.212 4.350 -0.907 0.000 0.275 297 E C 0.150 176.787 176.600 0.062 0.000 1.029 297 E CA -0.045 56.367 56.400 0.019 0.000 0.871 297 E CB 1.138 30.839 29.700 0.001 0.000 1.022 297 E HN 0.418 nan 8.360 nan 0.000 0.418 298 L N 3.044 124.272 121.223 0.009 0.000 2.309 298 L HA 0.381 4.177 4.340 -0.907 0.000 0.282 298 L C -0.428 176.462 176.870 0.032 0.000 1.036 298 L CA -0.827 54.046 54.840 0.054 0.000 0.806 298 L CB 0.788 42.831 42.059 -0.027 0.000 1.220 298 L HN 0.429 nan 8.230 nan 0.000 0.429 299 W N 3.458 124.752 121.300 -0.010 0.000 2.516 299 W HA 0.593 4.706 4.660 -0.912 0.000 0.343 299 W C -0.343 176.165 176.519 -0.019 0.000 1.094 299 W CA -0.216 57.139 57.345 0.018 0.000 1.250 299 W CB 1.179 30.674 29.460 0.059 0.000 1.308 299 W HN 0.152 nan 8.180 nan 0.000 0.588 300 I N 3.831 124.526 120.570 0.207 0.000 2.411 300 I HA 0.192 3.818 4.170 -0.907 0.000 0.284 300 I C -0.565 175.588 176.117 0.059 0.000 1.012 300 I CA -0.813 60.541 61.300 0.090 0.000 1.119 300 I CB 0.877 38.905 38.000 0.046 0.000 1.261 300 I HN 0.087 nan 8.210 nan 0.000 0.448 301 L N 6.831 128.026 121.223 -0.047 0.000 2.404 301 L HA 0.314 4.109 4.340 -0.907 0.000 0.277 301 L C 1.151 178.025 176.870 0.008 0.000 1.184 301 L CA -0.201 54.537 54.840 -0.170 0.000 1.013 301 L CB -0.340 41.373 42.059 -0.577 0.000 1.318 301 L HN 0.700 nan 8.230 nan 0.000 0.435 302 G N 0.826 109.657 108.800 0.053 0.000 2.546 302 G HA2 0.020 3.436 3.960 -0.907 0.000 0.239 302 G HA3 0.020 3.436 3.960 -0.907 0.000 0.239 302 G C 0.493 175.452 174.900 0.098 0.000 1.476 302 G CA -0.232 44.918 45.100 0.083 0.000 1.064 302 G HN 0.476 nan 8.290 nan 0.000 0.561 303 D N -0.965 119.491 120.400 0.093 0.000 2.182 303 D HA -0.126 3.969 4.640 -0.907 0.000 0.201 303 D C 2.648 178.978 176.300 0.051 0.000 0.986 303 D CA 0.617 54.661 54.000 0.074 0.000 0.847 303 D CB -0.404 40.509 40.800 0.189 0.000 0.942 303 D HN 0.040 nan 8.370 nan 0.000 0.467 304 V N 0.559 120.509 119.914 0.060 0.000 2.332 304 V HA -0.255 3.320 4.120 -0.907 0.000 0.248 304 V C 2.068 178.183 176.094 0.035 0.000 1.055 304 V CA 1.485 63.806 62.300 0.035 0.000 1.038 304 V CB -0.470 31.356 31.823 0.006 0.000 0.651 304 V HN 0.123 nan 8.190 nan 0.000 0.450 305 F N 0.423 120.317 119.950 -0.093 0.000 2.094 305 F HA -0.068 3.922 4.527 -0.895 0.000 0.291 305 F C 2.166 177.924 175.800 -0.070 0.000 1.109 305 F CA 1.638 59.574 58.000 -0.106 0.000 1.221 305 F CB -0.269 38.606 39.000 -0.209 0.000 1.014 305 F HN 0.035 nan 8.300 nan 0.000 0.473 306 I N 0.429 121.028 120.570 0.049 0.000 2.315 306 I HA -0.345 3.281 4.170 -0.907 0.000 0.251 306 I C 2.416 178.413 176.117 -0.200 0.000 1.125 306 I CA 1.375 62.627 61.300 -0.079 0.000 1.392 306 I CB -0.655 37.329 38.000 -0.027 0.000 1.065 306 I HN 0.166 nan 8.210 nan 0.000 0.424 307 R N 0.206 120.593 120.500 -0.188 0.000 2.189 307 R HA -0.169 3.627 4.340 -0.907 0.000 0.223 307 R C 2.126 178.291 176.300 -0.225 0.000 1.092 307 R CA 1.000 56.987 56.100 -0.189 0.000 0.989 307 R CB -0.094 30.137 30.300 -0.115 0.000 0.876 307 R HN 0.311 nan 8.270 nan 0.000 0.457 308 Q N -1.203 118.361 119.800 -0.395 0.000 2.354 308 Q HA 0.069 3.865 4.340 -0.907 0.000 0.203 308 Q C -0.787 174.598 176.000 -1.025 0.000 0.933 308 Q CA 0.877 56.268 55.803 -0.687 0.000 0.901 308 Q CB 0.577 28.818 28.738 -0.829 0.000 1.007 308 Q HN 0.144 nan 8.270 nan 0.000 0.495 309 Y N -1.280 118.822 120.300 -0.330 0.000 2.421 309 Y HA 0.311 4.319 4.550 -0.904 0.000 0.339 309 Y C -0.964 174.842 175.900 -0.157 0.000 0.996 309 Y CA -1.996 55.943 58.100 -0.268 0.000 1.046 309 Y CB 0.952 39.110 38.460 -0.504 0.000 1.226 309 Y HN -0.124 nan 8.280 nan 0.000 0.445 310 F N 3.439 123.373 119.950 -0.027 0.000 2.506 310 F HA 0.335 4.281 4.527 -0.969 0.000 0.371 310 F C 0.128 175.789 175.800 -0.232 0.000 1.078 310 F CA 0.122 58.085 58.000 -0.062 0.000 1.195 310 F CB 0.327 39.349 39.000 0.037 0.000 1.099 310 F HN 0.418 nan 8.300 nan 0.000 0.548 311 T N 6.054 120.164 114.554 -0.741 0.000 2.824 311 T HA 0.553 4.358 4.350 -0.907 0.000 0.280 311 T C -0.722 173.330 174.700 -1.079 0.000 0.995 311 T CA -0.664 60.928 62.100 -0.846 0.000 1.009 311 T CB 1.554 69.968 68.868 -0.757 0.000 0.955 311 T HN 0.312 nan 8.240 nan 0.000 0.452 312 V N 3.859 123.164 119.914 -1.015 0.000 2.378 312 V HA 0.399 3.975 4.120 -0.907 0.000 0.288 312 V C -0.863 174.665 176.094 -0.943 0.000 1.016 312 V CA -0.884 60.955 62.300 -0.768 0.000 0.840 312 V CB 0.618 32.230 31.823 -0.353 0.000 0.994 312 V HN 0.839 nan 8.190 nan 0.000 0.431 313 F N 2.802 122.141 119.950 -1.020 0.000 2.377 313 F HA 0.329 4.292 4.527 -0.940 0.000 0.360 313 F C 0.647 175.937 175.800 -0.850 0.000 1.147 313 F CA -0.418 56.730 58.000 -1.419 0.000 1.170 313 F CB 0.561 38.098 39.000 -2.439 0.000 1.339 313 F HN 0.409 nan 8.300 nan 0.000 0.552 314 D N 3.330 123.600 120.400 -0.217 0.000 2.422 314 D HA 0.141 4.236 4.640 -0.907 0.000 0.227 314 D C 1.206 177.656 176.300 0.250 0.000 1.190 314 D CA -0.045 53.976 54.000 0.036 0.000 0.905 314 D CB 0.548 41.377 40.800 0.050 0.000 1.034 314 D HN 0.280 nan 8.370 nan 0.000 0.507 315 R N 2.637 123.290 120.500 0.255 0.000 2.200 315 R HA 0.087 3.883 4.340 -0.907 0.000 0.208 315 R C 1.602 177.961 176.300 0.097 0.000 1.033 315 R CA 0.557 56.827 56.100 0.283 0.000 1.000 315 R CB -0.263 30.223 30.300 0.309 0.000 0.906 315 R HN 0.458 nan 8.270 nan 0.000 0.462 316 A N 1.173 123.986 122.820 -0.011 0.000 1.902 316 A HA -0.155 3.620 4.320 -0.907 0.000 0.217 316 A C 1.475 179.058 177.584 -0.003 0.000 1.181 316 A CA 1.666 53.662 52.037 -0.069 0.000 0.623 316 A CB -0.267 18.658 19.000 -0.125 0.000 0.818 316 A HN 0.320 nan 8.150 nan 0.000 0.443 317 N N -0.768 117.936 118.700 0.006 0.000 2.205 317 N HA 0.089 4.285 4.740 -0.907 0.000 0.201 317 N C -0.669 174.903 175.510 0.105 0.000 1.128 317 N CA 0.046 53.106 53.050 0.017 0.000 0.867 317 N CB 0.309 38.753 38.487 -0.072 0.000 0.996 317 N HN 0.345 nan 8.380 nan 0.000 0.503 318 N N 1.775 120.601 118.700 0.210 0.000 2.699 318 N HA -0.170 4.025 4.740 -0.907 0.000 0.257 318 N C -1.205 174.507 175.510 0.335 0.000 1.077 318 N CA 0.769 54.021 53.050 0.335 0.000 0.702 318 N CB -1.186 37.438 38.487 0.228 0.000 0.886 318 N HN 0.596 nan 8.380 nan 0.000 0.549 319 Q N -2.660 117.375 119.800 0.391 0.000 2.482 319 Q HA 0.712 4.508 4.340 -0.907 0.000 0.286 319 Q C -0.811 175.370 176.000 0.300 0.000 1.007 319 Q CA -1.099 54.902 55.803 0.330 0.000 0.801 319 Q CB 2.214 31.117 28.738 0.275 0.000 1.455 319 Q HN 0.083 nan 8.270 nan 0.000 0.398 320 V N -1.443 118.554 119.914 0.138 0.000 2.555 320 V HA 0.949 4.524 4.120 -0.907 0.000 0.302 320 V C -0.208 175.682 176.094 -0.340 0.000 1.038 320 V CA 0.129 62.294 62.300 -0.225 0.000 0.887 320 V CB 1.338 32.885 31.823 -0.460 0.000 0.991 320 V HN 0.915 nan 8.190 nan 0.000 0.434 321 G N 4.734 113.074 108.800 -0.767 0.000 2.356 321 G HA2 0.686 4.102 3.960 -0.907 0.000 0.322 321 G HA3 0.686 4.102 3.960 -0.907 0.000 0.322 321 G C -1.158 173.188 174.900 -0.924 0.000 1.125 321 G CA -0.787 43.464 45.100 -1.416 0.000 0.885 321 G HN 0.899 nan 8.290 nan 0.000 0.467 322 L N 0.991 121.765 121.223 -0.748 0.000 2.370 322 L HA 0.853 4.649 4.340 -0.907 0.000 0.266 322 L C 0.083 176.739 176.870 -0.358 0.000 1.002 322 L CA -0.877 53.647 54.840 -0.526 0.000 0.818 322 L CB 2.446 44.128 42.059 -0.628 0.000 1.325 322 L HN 0.711 nan 8.230 nan 0.000 0.418 323 A N 2.883 125.601 122.820 -0.170 0.000 2.566 323 A HA 0.776 4.552 4.320 -0.907 0.000 0.297 323 A C -2.941 174.807 177.584 0.274 0.000 1.059 323 A CA -1.363 50.644 52.037 -0.050 0.000 0.691 323 A CB 1.709 20.421 19.000 -0.480 0.000 1.282 323 A HN 0.355 nan 8.150 nan 0.000 0.401 324 P HA 0.233 nan 4.420 nan 0.000 0.265 324 P C 0.333 177.726 177.300 0.154 0.000 1.193 324 P CA 0.114 63.377 63.100 0.271 0.000 0.765 324 P CB 0.544 32.368 31.700 0.207 0.000 0.823 325 V N 0.976 120.907 119.914 0.028 0.000 3.003 325 V HA 0.642 4.218 4.120 -0.907 0.000 0.305 325 V C 0.388 176.478 176.094 -0.006 0.000 1.078 325 V CA -0.714 61.621 62.300 0.059 0.000 1.083 325 V CB 0.329 32.203 31.823 0.084 0.000 1.039 325 V HN 0.609 nan 8.190 nan 0.000 0.481 326 A N 0.000 122.783 122.820 -0.062 0.000 2.254 326 A HA 0.000 3.776 4.320 -0.907 0.000 0.244 326 A CA 0.000 51.979 52.037 -0.096 0.000 0.836 326 A CB 0.000 18.893 19.000 -0.178 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486