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 3ou7_1_D DATA FIRST_RESID 3 DATA SEQUENCE TSHGLIESQL SYYRARASEY DATFVPYMDS AAPAALERLR AGNIRGDVLE DATA SEQUENCE LASGTGYWTR HLSGLADRVT ALDGSAEMIA EAGRHGLDNV EFRQQDLFDW DATA SEQUENCE TPDRQWDAVF FAHWLAHVPD DRFEAFWESV RSAVAPGGVV EFVDVTDHER DATA SEQUENCE RLEQQDDSEP EVAVRRTLQD GRSFRIVKVF RSPAELTERL TALGWSCSVD DATA SEQUENCE EVHPGFLYAT CRP 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.616 174.700 -0.140 0.000 1.109 3 T CA 0.000 62.039 62.100 -0.101 0.000 1.349 3 T CB 0.000 68.796 68.868 -0.119 0.000 0.612 4 S N 1.711 117.351 115.700 -0.101 0.000 2.568 4 S HA 0.140 4.610 4.470 -0.000 0.000 0.282 4 S C 1.170 175.708 174.600 -0.104 0.000 1.338 4 S CA -0.016 58.126 58.200 -0.096 0.000 1.045 4 S CB 0.498 63.683 63.200 -0.025 0.000 0.873 4 S HN 0.732 nan 8.310 nan 0.000 0.516 5 H N 2.100 121.149 119.070 -0.035 0.000 2.466 5 H HA -0.067 4.488 4.556 -0.000 0.000 0.297 5 H C 2.227 177.544 175.328 -0.019 0.000 1.113 5 H CA 1.688 57.716 56.048 -0.034 0.000 1.273 5 H CB -0.491 29.266 29.762 -0.008 0.000 1.371 5 H HN 0.833 nan 8.280 nan 0.000 0.528 6 G N 0.100 108.960 108.800 0.100 0.000 2.408 6 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 6 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 6 G C 1.576 176.511 174.900 0.058 0.000 1.150 6 G CA 0.588 45.733 45.100 0.075 0.000 0.776 6 G HN 0.251 nan 8.290 nan 0.000 0.542 7 L N 0.785 122.022 121.223 0.025 0.000 2.072 7 L HA 0.104 4.444 4.340 -0.000 0.000 0.205 7 L C 2.525 179.411 176.870 0.026 0.000 1.079 7 L CA 0.979 55.829 54.840 0.017 0.000 0.752 7 L CB -0.404 41.644 42.059 -0.018 0.000 0.906 7 L HN 0.048 nan 8.230 nan 0.000 0.436 8 I N -0.063 120.495 120.570 -0.020 0.000 2.194 8 I HA -0.258 3.912 4.170 -0.000 0.000 0.246 8 I C 2.487 178.671 176.117 0.112 0.000 1.093 8 I CA 1.301 62.592 61.300 -0.016 0.000 1.355 8 I CB -1.257 36.665 38.000 -0.130 0.000 1.046 8 I HN 0.387 nan 8.210 nan 0.000 0.413 9 E N -0.309 119.958 120.200 0.110 0.000 2.060 9 E HA -0.092 4.258 4.350 -0.000 0.000 0.189 9 E C 2.283 178.977 176.600 0.155 0.000 0.974 9 E CA 1.000 57.479 56.400 0.132 0.000 0.808 9 E CB -0.323 29.443 29.700 0.111 0.000 0.768 9 E HN 0.316 nan 8.360 nan 0.000 0.453 10 S N 1.288 117.083 115.700 0.158 0.000 2.372 10 S HA -0.295 4.175 4.470 -0.000 0.000 0.227 10 S C 2.102 176.830 174.600 0.215 0.000 1.044 10 S CA 2.194 60.526 58.200 0.221 0.000 1.050 10 S CB -0.152 63.145 63.200 0.162 0.000 0.901 10 S HN 0.319 nan 8.310 nan 0.000 0.447 11 Q N -0.316 119.585 119.800 0.168 0.000 2.050 11 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 11 Q C 2.205 178.361 176.000 0.259 0.000 0.980 11 Q CA 1.798 57.714 55.803 0.189 0.000 0.840 11 Q CB -0.367 28.505 28.738 0.224 0.000 0.898 11 Q HN 0.549 nan 8.270 nan 0.000 0.424 12 L N 0.443 121.811 121.223 0.242 0.000 2.056 12 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 12 L C 2.182 179.111 176.870 0.098 0.000 1.078 12 L CA 1.982 56.949 54.840 0.212 0.000 0.749 12 L CB -0.737 41.428 42.059 0.176 0.000 0.901 12 L HN 0.147 nan 8.230 nan 0.000 0.433 13 S N -1.197 114.546 115.700 0.073 0.000 2.359 13 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 13 S C 1.821 176.186 174.600 -0.391 0.000 1.035 13 S CA 1.576 59.769 58.200 -0.011 0.000 1.018 13 S CB -0.764 62.561 63.200 0.209 0.000 0.876 13 S HN 0.662 nan 8.310 nan 0.000 0.448 14 Y N 1.395 121.193 120.300 -0.836 0.000 2.069 14 Y HA -0.326 4.223 4.550 -0.000 0.000 0.278 14 Y C 1.994 177.420 175.900 -0.791 0.000 1.175 14 Y CA 1.725 59.002 58.100 -1.371 0.000 1.134 14 Y CB -0.863 37.031 38.460 -0.943 0.000 0.965 14 Y HN 0.272 nan 8.280 nan 0.000 0.498 15 Y N 0.121 120.184 120.300 -0.395 0.000 2.293 15 Y HA -0.122 4.427 4.550 -0.000 0.000 0.291 15 Y C 2.598 178.303 175.900 -0.324 0.000 1.137 15 Y CA 1.615 59.473 58.100 -0.403 0.000 1.202 15 Y CB -0.454 37.886 38.460 -0.201 0.000 0.990 15 Y HN 0.082 nan 8.280 nan 0.000 0.537 16 R N -0.448 119.970 120.500 -0.137 0.000 2.081 16 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 16 R C 2.472 178.682 176.300 -0.149 0.000 1.131 16 R CA 1.256 57.290 56.100 -0.110 0.000 0.960 16 R CB -0.562 29.701 30.300 -0.062 0.000 0.856 16 R HN 0.299 nan 8.270 nan 0.000 0.436 17 A N 0.878 123.554 122.820 -0.240 0.000 1.968 17 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 17 A C 2.065 179.529 177.584 -0.201 0.000 1.169 17 A CA 0.847 52.777 52.037 -0.178 0.000 0.638 17 A CB -0.312 18.613 19.000 -0.125 0.000 0.812 17 A HN 0.175 nan 8.150 nan 0.000 0.446 18 R N -0.268 120.020 120.500 -0.353 0.000 2.280 18 R HA 0.030 4.370 4.340 -0.000 0.000 0.207 18 R C 2.091 178.347 176.300 -0.073 0.000 1.043 18 R CA 0.948 56.885 56.100 -0.272 0.000 1.006 18 R CB -0.346 29.626 30.300 -0.546 0.000 0.885 18 R HN 0.447 nan 8.270 nan 0.000 0.467 19 A N 0.791 123.562 122.820 -0.082 0.000 1.884 19 A HA -0.281 4.038 4.320 -0.000 0.000 0.219 19 A C 2.129 179.717 177.584 0.007 0.000 1.197 19 A CA 2.355 54.368 52.037 -0.041 0.000 0.637 19 A CB -0.992 17.957 19.000 -0.085 0.000 0.827 19 A HN 0.598 nan 8.150 nan 0.000 0.450 20 S N 0.470 116.161 115.700 -0.016 0.000 2.419 20 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 20 S C 1.416 176.028 174.600 0.020 0.000 1.019 20 S CA 1.454 59.650 58.200 -0.007 0.000 0.982 20 S CB -0.420 62.769 63.200 -0.019 0.000 0.789 20 S HN 0.848 nan 8.310 nan 0.000 0.490 21 E N -0.835 119.386 120.200 0.034 0.000 2.558 21 E HA 0.118 4.468 4.350 -0.000 0.000 0.205 21 E C 1.094 177.736 176.600 0.071 0.000 1.006 21 E CA -0.656 55.765 56.400 0.035 0.000 0.961 21 E CB -0.364 29.343 29.700 0.011 0.000 1.044 21 E HN 0.560 nan 8.360 nan 0.000 0.465 22 Y N 2.480 122.776 120.300 -0.006 0.000 2.114 22 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 22 Y C 1.442 177.398 175.900 0.093 0.000 1.143 22 Y CA 2.292 60.416 58.100 0.039 0.000 1.135 22 Y CB 0.034 38.530 38.460 0.061 0.000 0.980 22 Y HN 0.023 nan 8.280 nan 0.000 0.499 23 D N 0.090 120.615 120.400 0.208 0.000 2.309 23 D HA -0.129 4.510 4.640 -0.000 0.000 0.212 23 D C 2.019 178.323 176.300 0.006 0.000 0.968 23 D CA 1.083 55.141 54.000 0.097 0.000 0.882 23 D CB -0.444 40.415 40.800 0.099 0.000 0.918 23 D HN 0.495 nan 8.370 nan 0.000 0.503 24 A N 0.004 122.824 122.820 -0.001 0.000 2.121 24 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 24 A C 2.075 179.641 177.584 -0.030 0.000 1.154 24 A CA 1.982 54.011 52.037 -0.014 0.000 0.679 24 A CB -0.173 18.823 19.000 -0.008 0.000 0.795 24 A HN 0.364 nan 8.150 nan 0.000 0.458 25 T N -7.109 107.409 114.554 -0.060 0.000 3.098 25 T HA 0.350 4.700 4.350 -0.000 0.000 0.256 25 T C 0.417 175.080 174.700 -0.062 0.000 0.921 25 T CA 0.437 62.493 62.100 -0.072 0.000 0.916 25 T CB -0.135 68.677 68.868 -0.094 0.000 1.246 25 T HN 0.848 nan 8.240 nan 0.000 0.511 26 F N 1.601 121.297 119.950 -0.424 0.000 2.174 26 F HA -0.213 4.314 4.527 -0.000 0.000 0.316 26 F C -0.408 175.149 175.800 -0.405 0.000 0.129 26 F CA -0.296 57.402 58.000 -0.503 0.000 0.907 26 F CB -0.705 38.127 39.000 -0.280 0.000 4.109 26 F HN 0.172 nan 8.300 nan 0.000 0.156 27 V N 4.971 124.177 119.914 -1.181 0.000 2.470 27 V HA 0.219 4.339 4.120 -0.000 0.000 0.276 27 V C -1.852 173.984 176.094 -0.431 0.000 1.040 27 V CA -0.920 60.914 62.300 -0.776 0.000 1.008 27 V CB 0.547 31.739 31.823 -1.051 0.000 0.990 27 V HN 0.512 nan 8.190 nan 0.000 0.477 28 P HA -0.014 nan 4.420 nan 0.000 0.258 28 P C -0.195 177.183 177.300 0.131 0.000 1.172 28 P CA 0.559 63.584 63.100 -0.124 0.000 0.762 28 P CB -0.120 31.579 31.700 -0.003 0.000 0.764 29 Y N -0.302 120.090 120.300 0.153 0.000 4.916 29 Y HA -0.283 4.267 4.550 -0.000 0.000 0.247 29 Y C 1.803 177.734 175.900 0.051 0.000 0.962 29 Y CA 1.056 59.285 58.100 0.214 0.000 1.933 29 Y CB -2.745 35.950 38.460 0.391 0.000 1.451 29 Y HN 0.276 nan 8.280 nan 0.000 0.539 30 M N 0.889 120.518 119.600 0.047 0.000 2.260 30 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 30 M C 1.526 177.784 176.300 -0.070 0.000 1.066 30 M CA 2.211 57.377 55.300 -0.223 0.000 1.082 30 M CB -0.272 32.172 32.600 -0.260 0.000 1.388 30 M HN 0.207 nan 8.290 nan 0.000 0.419 31 D N -0.926 119.520 120.400 0.078 0.000 2.219 31 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 31 D C 1.892 178.191 176.300 -0.002 0.000 0.970 31 D CA 1.336 55.389 54.000 0.089 0.000 0.851 31 D CB -0.068 40.795 40.800 0.106 0.000 0.943 31 D HN 0.393 nan 8.370 nan 0.000 0.488 32 S N 0.309 115.992 115.700 -0.028 0.000 2.402 32 S HA -0.053 4.417 4.470 -0.000 0.000 0.229 32 S C 1.956 176.244 174.600 -0.521 0.000 1.021 32 S CA 0.962 59.078 58.200 -0.140 0.000 0.974 32 S CB 0.164 63.387 63.200 0.039 0.000 0.800 32 S HN 0.340 nan 8.310 nan 0.000 0.484 33 A N 0.628 123.103 122.820 -0.576 0.000 2.220 33 A HA 0.638 4.958 4.320 -0.000 0.000 0.211 33 A C 2.088 179.536 177.584 -0.226 0.000 1.176 33 A CA 0.733 52.375 52.037 -0.659 0.000 0.834 33 A CB -0.466 17.980 19.000 -0.923 0.000 0.868 33 A HN 0.414 nan 8.150 nan 0.000 0.488 34 A N 1.190 123.956 122.820 -0.090 0.000 1.933 34 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 34 A C 0.007 177.646 177.584 0.091 0.000 1.175 34 A CA 1.870 53.979 52.037 0.119 0.000 0.628 34 A CB -1.340 17.762 19.000 0.171 0.000 0.814 34 A HN 0.436 nan 8.150 nan 0.000 0.444 35 P HA -0.004 nan 4.420 nan 0.000 0.220 35 P C 1.706 179.027 177.300 0.035 0.000 1.152 35 P CA 1.594 64.708 63.100 0.023 0.000 0.812 35 P CB -0.067 31.641 31.700 0.014 0.000 0.792 36 A N 0.337 123.183 122.820 0.045 0.000 1.902 36 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 36 A C 2.311 179.936 177.584 0.069 0.000 1.181 36 A CA 2.105 54.185 52.037 0.073 0.000 0.623 36 A CB -1.594 17.493 19.000 0.145 0.000 0.818 36 A HN 0.188 nan 8.150 nan 0.000 0.443 37 A N -0.389 122.515 122.820 0.140 0.000 1.930 37 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 37 A C 2.129 179.787 177.584 0.124 0.000 1.175 37 A CA 1.350 53.519 52.037 0.221 0.000 0.627 37 A CB -0.559 18.709 19.000 0.446 0.000 0.815 37 A HN 0.465 nan 8.150 nan 0.000 0.443 38 L N -0.407 120.892 121.223 0.128 0.000 2.131 38 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 38 L C 2.522 179.354 176.870 -0.063 0.000 1.092 38 L CA 1.545 56.398 54.840 0.021 0.000 0.759 38 L CB -0.599 41.430 42.059 -0.050 0.000 0.903 38 L HN 0.502 nan 8.230 nan 0.000 0.435 39 E N -0.386 119.773 120.200 -0.069 0.000 2.118 39 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 39 E C 2.322 178.814 176.600 -0.181 0.000 0.992 39 E CA 0.772 57.114 56.400 -0.096 0.000 0.804 39 E CB -0.071 29.588 29.700 -0.068 0.000 0.741 39 E HN 0.358 nan 8.360 nan 0.000 0.458 40 R N 0.540 120.835 120.500 -0.342 0.000 2.073 40 R HA -0.070 4.269 4.340 -0.000 0.000 0.229 40 R C 2.470 178.476 176.300 -0.489 0.000 1.120 40 R CA 0.566 56.296 56.100 -0.617 0.000 0.967 40 R CB -0.747 28.718 30.300 -1.392 0.000 0.862 40 R HN 0.186 nan 8.270 nan 0.000 0.436 41 L N 1.374 122.400 121.223 -0.329 0.000 2.079 41 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 41 L C 1.711 178.547 176.870 -0.057 0.000 1.081 41 L CA 1.757 56.569 54.840 -0.046 0.000 0.752 41 L CB -0.112 41.968 42.059 0.035 0.000 0.896 41 L HN -0.005 nan 8.230 nan 0.000 0.433 42 R N -0.787 119.666 120.500 -0.079 0.000 2.335 42 R HA 0.193 4.533 4.340 -0.000 0.000 0.223 42 R C 1.830 178.101 176.300 -0.049 0.000 0.940 42 R CA 0.441 56.510 56.100 -0.053 0.000 1.086 42 R CB -0.251 30.020 30.300 -0.048 0.000 1.073 42 R HN 0.364 nan 8.270 nan 0.000 0.504 43 A N 0.646 123.427 122.820 -0.065 0.000 2.216 43 A HA 0.075 4.395 4.320 -0.000 0.000 0.214 43 A C 1.651 179.225 177.584 -0.016 0.000 1.160 43 A CA 1.199 53.207 52.037 -0.048 0.000 0.725 43 A CB -0.190 18.772 19.000 -0.064 0.000 0.784 43 A HN 0.477 nan 8.150 nan 0.000 0.472 44 G N -1.244 107.553 108.800 -0.005 0.000 2.184 44 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.206 44 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.206 44 G C 0.647 175.565 174.900 0.029 0.000 0.995 44 G CA 0.357 45.464 45.100 0.010 0.000 0.651 44 G HN 0.425 nan 8.290 nan 0.000 0.511 45 N N 0.186 118.911 118.700 0.042 0.000 2.446 45 N HA 0.114 4.854 4.740 -0.000 0.000 0.179 45 N C 0.643 176.198 175.510 0.075 0.000 1.054 45 N CA 0.487 53.578 53.050 0.068 0.000 0.905 45 N CB 0.267 38.809 38.487 0.091 0.000 0.973 45 N HN 0.352 nan 8.380 nan 0.000 0.448 46 I N 3.237 123.840 120.570 0.055 0.000 2.269 46 I HA 0.189 4.359 4.170 -0.000 0.000 0.293 46 I C 0.590 176.730 176.117 0.038 0.000 1.106 46 I CA 0.022 61.349 61.300 0.045 0.000 1.248 46 I CB -0.614 37.384 38.000 -0.004 0.000 1.444 46 I HN 0.147 nan 8.210 nan 0.000 0.497 47 R N 3.120 123.653 120.500 0.055 0.000 2.747 47 R HA 0.723 5.062 4.340 -0.000 0.000 0.272 47 R C 0.257 176.597 176.300 0.066 0.000 1.032 47 R CA -0.253 55.876 56.100 0.049 0.000 0.896 47 R CB 0.711 31.036 30.300 0.042 0.000 1.253 47 R HN 0.514 nan 8.270 nan 0.000 0.461 48 G N 0.907 109.741 108.800 0.057 0.000 2.561 48 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.289 48 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.289 48 G C -1.108 173.846 174.900 0.091 0.000 1.169 48 G CA 0.733 45.871 45.100 0.065 0.000 0.980 48 G HN 0.705 nan 8.290 nan 0.000 0.550 49 D N 0.913 121.390 120.400 0.128 0.000 2.317 49 D HA 0.576 5.215 4.640 -0.000 0.000 0.234 49 D C 0.041 176.540 176.300 0.333 0.000 1.112 49 D CA -0.031 54.095 54.000 0.211 0.000 0.840 49 D CB 1.600 42.513 40.800 0.187 0.000 1.078 49 D HN 0.427 nan 8.370 nan 0.000 0.486 50 V N 2.773 122.847 119.914 0.267 0.000 2.604 50 V HA 0.368 4.488 4.120 -0.000 0.000 0.305 50 V C -0.428 175.620 176.094 -0.077 0.000 1.043 50 V CA -1.008 61.378 62.300 0.144 0.000 0.888 50 V CB 2.125 33.993 31.823 0.076 0.000 0.995 50 V HN 0.322 nan 8.190 nan 0.000 0.429 51 L N 3.981 125.016 121.223 -0.314 0.000 2.287 51 L HA 0.592 4.931 4.340 -0.000 0.000 0.287 51 L C -0.168 176.537 176.870 -0.274 0.000 1.022 51 L CA 0.268 54.694 54.840 -0.689 0.000 0.814 51 L CB 1.228 42.543 42.059 -1.240 0.000 1.217 51 L HN 0.818 nan 8.230 nan 0.000 0.420 52 E N 5.137 125.205 120.200 -0.220 0.000 2.166 52 E HA 0.486 4.836 4.350 -0.000 0.000 0.275 52 E C -1.493 174.993 176.600 -0.190 0.000 0.941 52 E CA -0.667 55.698 56.400 -0.057 0.000 0.784 52 E CB 1.101 30.837 29.700 0.059 0.000 1.115 52 E HN 0.704 nan 8.360 nan 0.000 0.399 53 L N 2.895 124.017 121.223 -0.169 0.000 2.331 53 L HA 0.551 4.890 4.340 -0.000 0.000 0.275 53 L C 0.328 176.939 176.870 -0.432 0.000 1.022 53 L CA -0.784 53.789 54.840 -0.445 0.000 0.812 53 L CB 1.648 43.327 42.059 -0.632 0.000 1.257 53 L HN 0.875 nan 8.230 nan 0.000 0.435 54 A N 1.464 123.896 122.820 -0.646 0.000 2.466 54 A HA -0.189 4.131 4.320 -0.000 0.000 0.295 54 A C 1.414 178.880 177.584 -0.196 0.000 1.465 54 A CA 0.796 52.507 52.037 -0.542 0.000 0.744 54 A CB -1.797 16.805 19.000 -0.663 0.000 1.098 54 A HN 0.944 nan 8.150 nan 0.000 0.402 55 S N -0.555 115.083 115.700 -0.103 0.000 2.447 55 S HA 0.305 4.774 4.470 -0.000 0.000 0.233 55 S C 2.395 177.047 174.600 0.087 0.000 1.006 55 S CA 1.119 59.372 58.200 0.089 0.000 0.957 55 S CB -0.647 62.652 63.200 0.165 0.000 0.773 55 S HN 2.667 nan 8.310 nan 0.000 0.507 56 G N 1.938 110.693 108.800 -0.074 0.000 2.596 56 G HA2 -0.418 3.541 3.960 -0.000 0.000 0.295 56 G HA3 -0.418 3.541 3.960 -0.000 0.000 0.295 56 G C 0.838 175.670 174.900 -0.114 0.000 1.240 56 G CA 1.447 46.431 45.100 -0.194 0.000 0.985 56 G HN 1.138 nan 8.290 nan 0.000 0.555 57 T N -1.181 113.313 114.554 -0.101 0.000 3.160 57 T HA 0.431 4.780 4.350 -0.000 0.000 0.257 57 T C 2.206 177.029 174.700 0.205 0.000 1.147 57 T CA 1.487 63.603 62.100 0.028 0.000 1.064 57 T CB -0.082 68.849 68.868 0.106 0.000 0.949 57 T HN 2.761 nan 8.240 nan 0.000 0.526 58 G N 0.463 109.411 108.800 0.247 0.000 2.131 58 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.223 58 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.223 58 G C 0.229 175.212 174.900 0.139 0.000 0.990 58 G CA 0.245 45.519 45.100 0.290 0.000 0.671 58 G HN 0.581 nan 8.290 nan 0.000 0.521 59 Y N -0.414 119.930 120.300 0.073 0.000 2.128 59 Y HA -0.037 4.513 4.550 -0.000 0.000 0.284 59 Y C 2.431 178.198 175.900 -0.221 0.000 1.154 59 Y CA 2.614 60.621 58.100 -0.155 0.000 1.149 59 Y CB -0.098 38.280 38.460 -0.136 0.000 0.976 59 Y HN 0.369 nan 8.280 nan 0.000 0.505 60 W N -0.334 121.231 121.300 0.442 0.000 2.576 60 W HA -0.020 4.639 4.660 -0.000 0.000 0.270 60 W C 2.407 178.989 176.519 0.105 0.000 1.255 60 W CA 1.257 58.819 57.345 0.361 0.000 1.314 60 W CB -0.479 29.323 29.460 0.571 0.000 1.101 60 W HN -0.121 nan 8.180 nan 0.000 0.595 61 T N 0.372 115.086 114.554 0.266 0.000 2.759 61 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 61 T C 1.637 176.323 174.700 -0.024 0.000 1.042 61 T CA 1.463 63.640 62.100 0.128 0.000 1.140 61 T CB -0.272 68.706 68.868 0.184 0.000 0.864 61 T HN 0.151 nan 8.240 nan 0.000 0.455 62 R N 0.236 120.615 120.500 -0.202 0.000 2.083 62 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 62 R C 2.547 178.680 176.300 -0.277 0.000 1.137 62 R CA 1.445 57.337 56.100 -0.348 0.000 0.951 62 R CB -0.414 29.498 30.300 -0.646 0.000 0.851 62 R HN 0.524 nan 8.270 nan 0.000 0.434 63 H N 0.606 119.577 119.070 -0.164 0.000 2.353 63 H HA -0.084 4.471 4.556 -0.000 0.000 0.300 63 H C 2.240 177.525 175.328 -0.071 0.000 1.090 63 H CA 1.419 57.404 56.048 -0.105 0.000 1.327 63 H CB -0.201 29.533 29.762 -0.045 0.000 1.383 63 H HN 0.186 nan 8.280 nan 0.000 0.508 64 L N -0.066 121.191 121.223 0.056 0.000 2.093 64 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 64 L C 2.823 179.686 176.870 -0.011 0.000 1.085 64 L CA 0.967 55.802 54.840 -0.008 0.000 0.755 64 L CB -0.436 41.608 42.059 -0.026 0.000 0.904 64 L HN 0.173 nan 8.230 nan 0.000 0.435 65 S N 0.522 116.207 115.700 -0.025 0.000 2.359 65 S HA -0.168 4.301 4.470 -0.000 0.000 0.224 65 S C 2.081 176.666 174.600 -0.026 0.000 1.035 65 S CA 1.594 59.773 58.200 -0.035 0.000 1.018 65 S CB -0.564 62.606 63.200 -0.051 0.000 0.876 65 S HN 0.509 nan 8.310 nan 0.000 0.448 66 G N 0.742 109.525 108.800 -0.030 0.000 2.462 66 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.220 66 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.220 66 G C 1.343 176.242 174.900 -0.002 0.000 1.121 66 G CA 0.976 46.065 45.100 -0.017 0.000 0.758 66 G HN 0.545 nan 8.290 nan 0.000 0.559 67 L N -0.070 121.155 121.223 0.004 0.000 2.354 67 L HA 0.419 4.759 4.340 -0.000 0.000 0.212 67 L C 1.684 178.560 176.870 0.009 0.000 1.091 67 L CA 0.296 55.140 54.840 0.006 0.000 0.828 67 L CB 0.063 42.123 42.059 0.002 0.000 0.973 67 L HN 0.236 nan 8.230 nan 0.000 0.461 68 A N -0.770 122.056 122.820 0.010 0.000 2.269 68 A HA 0.296 4.616 4.320 -0.000 0.000 0.327 68 A C 0.292 177.888 177.584 0.021 0.000 1.112 68 A CA -0.530 51.520 52.037 0.022 0.000 0.865 68 A CB 0.554 19.572 19.000 0.029 0.000 1.227 68 A HN 0.068 nan 8.150 nan 0.000 0.498 69 D N -0.060 120.358 120.400 0.030 0.000 2.103 69 D HA 0.010 4.650 4.640 -0.000 0.000 0.199 69 D C 0.206 176.521 176.300 0.025 0.000 0.978 69 D CA 1.294 55.309 54.000 0.025 0.000 0.829 69 D CB 0.143 40.959 40.800 0.028 0.000 0.981 69 D HN 0.496 nan 8.370 nan 0.000 0.464 70 R N -0.176 120.350 120.500 0.043 0.000 2.673 70 R HA 0.562 4.901 4.340 -0.000 0.000 0.281 70 R C -1.237 175.097 176.300 0.056 0.000 0.991 70 R CA -0.566 55.559 56.100 0.043 0.000 0.896 70 R CB 3.079 33.418 30.300 0.064 0.000 1.201 70 R HN -0.220 nan 8.270 nan 0.000 0.457 71 V N 1.742 121.658 119.914 0.003 0.000 2.448 71 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 71 V C -0.287 175.765 176.094 -0.071 0.000 1.025 71 V CA -0.711 61.569 62.300 -0.034 0.000 0.859 71 V CB 2.073 33.837 31.823 -0.097 0.000 0.988 71 V HN 0.766 nan 8.190 nan 0.000 0.431 72 T N 4.446 118.974 114.554 -0.043 0.000 2.744 72 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 72 T C 0.072 174.627 174.700 -0.242 0.000 0.957 72 T CA -0.201 61.845 62.100 -0.090 0.000 1.002 72 T CB 1.234 70.157 68.868 0.093 0.000 0.919 72 T HN 0.907 nan 8.240 nan 0.000 0.468 73 A N 3.943 126.597 122.820 -0.277 0.000 2.318 73 A HA 0.740 5.059 4.320 -0.000 0.000 0.317 73 A C -0.948 176.551 177.584 -0.141 0.000 1.159 73 A CA -0.676 51.227 52.037 -0.224 0.000 0.799 73 A CB 0.437 19.281 19.000 -0.260 0.000 1.194 73 A HN 0.624 nan 8.150 nan 0.000 0.479 74 L N 2.551 123.633 121.223 -0.236 0.000 2.307 74 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 74 L C -0.061 176.620 176.870 -0.314 0.000 1.023 74 L CA 0.159 54.818 54.840 -0.301 0.000 0.810 74 L CB 1.509 43.250 42.059 -0.530 0.000 1.231 74 L HN 0.790 nan 8.230 nan 0.000 0.423 75 D N 1.088 121.338 120.400 -0.250 0.000 2.661 75 D HA 0.306 4.946 4.640 -0.000 0.000 0.228 75 D C 0.554 176.694 176.300 -0.267 0.000 1.183 75 D CA -0.383 53.434 54.000 -0.305 0.000 0.844 75 D CB 2.716 43.391 40.800 -0.209 0.000 1.555 75 D HN 0.571 nan 8.370 nan 0.000 0.453 76 G N 0.557 109.184 108.800 -0.288 0.000 2.598 76 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.215 76 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.215 76 G C 0.577 175.411 174.900 -0.111 0.000 1.131 76 G CA 0.489 45.480 45.100 -0.181 0.000 0.785 76 G HN 0.271 nan 8.290 nan 0.000 0.539 77 S N -0.544 115.081 115.700 -0.125 0.000 2.498 77 S HA 0.623 5.093 4.470 -0.000 0.000 0.317 77 S C 1.150 175.687 174.600 -0.104 0.000 1.090 77 S CA 0.171 58.314 58.200 -0.095 0.000 1.089 77 S CB 1.648 64.792 63.200 -0.093 0.000 0.997 77 S HN 0.297 nan 8.310 nan 0.000 0.470 78 A N 4.342 127.113 122.820 -0.081 0.000 1.968 78 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 78 A C 1.707 179.228 177.584 -0.104 0.000 1.169 78 A CA 1.432 53.419 52.037 -0.084 0.000 0.638 78 A CB -0.696 18.270 19.000 -0.057 0.000 0.812 78 A HN 0.844 nan 8.150 nan 0.000 0.446 79 E N -0.195 119.949 120.200 -0.093 0.000 2.085 79 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 79 E C 2.018 178.540 176.600 -0.131 0.000 0.994 79 E CA 1.526 57.867 56.400 -0.099 0.000 0.801 79 E CB -0.343 29.308 29.700 -0.081 0.000 0.743 79 E HN 0.473 nan 8.360 nan 0.000 0.453 80 M N -0.140 119.372 119.600 -0.147 0.000 2.117 80 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 80 M C 2.386 178.543 176.300 -0.237 0.000 1.065 80 M CA 1.270 56.460 55.300 -0.183 0.000 1.114 80 M CB -0.635 31.845 32.600 -0.199 0.000 1.361 80 M HN 0.153 nan 8.290 nan 0.000 0.408 81 I N 0.192 120.610 120.570 -0.253 0.000 2.286 81 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 81 I C 2.557 178.404 176.117 -0.451 0.000 1.115 81 I CA 1.167 62.221 61.300 -0.411 0.000 1.392 81 I CB -0.438 37.402 38.000 -0.266 0.000 1.065 81 I HN 0.212 nan 8.210 nan 0.000 0.418 82 A N 0.162 122.819 122.820 -0.273 0.000 1.929 82 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 82 A C 2.212 179.652 177.584 -0.240 0.000 1.176 82 A CA 1.185 53.087 52.037 -0.225 0.000 0.628 82 A CB -0.326 18.589 19.000 -0.142 0.000 0.816 82 A HN 0.299 nan 8.150 nan 0.000 0.444 83 E N 0.235 120.303 120.200 -0.221 0.000 2.058 83 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 83 E C 2.284 178.720 176.600 -0.274 0.000 0.997 83 E CA 1.353 57.630 56.400 -0.205 0.000 0.801 83 E CB -0.669 28.947 29.700 -0.140 0.000 0.746 83 E HN 0.572 nan 8.360 nan 0.000 0.450 84 A N 1.086 123.724 122.820 -0.302 0.000 2.019 84 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 84 A C 2.446 179.872 177.584 -0.264 0.000 1.164 84 A CA 1.642 53.539 52.037 -0.232 0.000 0.644 84 A CB -0.932 17.869 19.000 -0.333 0.000 0.805 84 A HN 0.327 nan 8.150 nan 0.000 0.449 85 G N 0.023 108.587 108.800 -0.393 0.000 2.442 85 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 85 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 85 G C 1.581 176.407 174.900 -0.123 0.000 1.141 85 G CA 0.735 45.715 45.100 -0.199 0.000 0.763 85 G HN 0.620 nan 8.290 nan 0.000 0.554 86 R N -0.203 120.168 120.500 -0.216 0.000 2.303 86 R HA -0.056 4.283 4.340 -0.000 0.000 0.225 86 R C 1.727 177.900 176.300 -0.212 0.000 1.114 86 R CA 0.853 56.821 56.100 -0.220 0.000 1.007 86 R CB -0.330 29.796 30.300 -0.291 0.000 0.861 86 R HN 0.433 nan 8.270 nan 0.000 0.471 87 H N -0.178 118.879 119.070 -0.022 0.000 2.535 87 H HA 0.076 4.632 4.556 -0.000 0.000 0.273 87 H C 1.425 176.754 175.328 0.001 0.000 0.983 87 H CA 0.924 56.963 56.048 -0.015 0.000 1.238 87 H CB 0.254 30.013 29.762 -0.005 0.000 1.412 87 H HN 0.418 nan 8.280 nan 0.000 0.562 88 G N 1.380 110.249 108.800 0.115 0.000 2.273 88 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.280 88 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.280 88 G C 0.066 175.018 174.900 0.087 0.000 1.047 88 G CA 0.095 45.244 45.100 0.082 0.000 0.869 88 G HN 0.304 nan 8.290 nan 0.000 0.502 89 L N 1.314 122.613 121.223 0.127 0.000 2.407 89 L HA 0.191 4.530 4.340 -0.000 0.000 0.282 89 L C 1.865 178.766 176.870 0.052 0.000 1.110 89 L CA -0.140 54.745 54.840 0.074 0.000 0.863 89 L CB 0.379 42.481 42.059 0.072 0.000 1.207 89 L HN 0.433 nan 8.230 nan 0.000 0.454 90 D N 2.390 122.807 120.400 0.029 0.000 2.172 90 D HA -0.241 4.399 4.640 -0.000 0.000 0.196 90 D C 0.803 177.106 176.300 0.004 0.000 0.999 90 D CA 1.555 55.566 54.000 0.018 0.000 0.856 90 D CB -0.174 40.632 40.800 0.010 0.000 0.934 90 D HN 0.665 nan 8.370 nan 0.000 0.453 91 N N 0.503 119.196 118.700 -0.011 0.000 2.251 91 N HA 0.072 4.812 4.740 -0.000 0.000 0.217 91 N C -0.573 174.904 175.510 -0.055 0.000 1.124 91 N CA -0.306 52.731 53.050 -0.020 0.000 0.843 91 N CB 0.684 39.164 38.487 -0.012 0.000 1.024 91 N HN 0.039 nan 8.380 nan 0.000 0.501 92 V N 0.540 120.395 119.914 -0.099 0.000 2.495 92 V HA 0.339 4.458 4.120 -0.000 0.000 0.298 92 V C -0.259 175.664 176.094 -0.286 0.000 1.031 92 V CA -0.966 61.188 62.300 -0.244 0.000 0.871 92 V CB 2.119 33.716 31.823 -0.376 0.000 0.988 92 V HN 0.261 nan 8.190 nan 0.000 0.432 93 E N 3.767 123.790 120.200 -0.295 0.000 2.158 93 E HA 0.512 4.862 4.350 -0.000 0.000 0.271 93 E C -1.621 174.774 176.600 -0.342 0.000 0.911 93 E CA -0.547 55.732 56.400 -0.202 0.000 0.767 93 E CB 1.117 30.790 29.700 -0.044 0.000 1.120 93 E HN 0.486 nan 8.360 nan 0.000 0.405 94 F N 3.163 123.111 119.950 -0.002 0.000 2.385 94 F HA 0.493 5.020 4.527 -0.000 0.000 0.336 94 F C 0.628 176.409 175.800 -0.032 0.000 1.100 94 F CA -0.483 57.500 58.000 -0.029 0.000 1.116 94 F CB 1.266 40.245 39.000 -0.035 0.000 1.166 94 F HN 0.297 nan 8.300 nan 0.000 0.511 95 R N 1.248 121.815 120.500 0.111 0.000 2.725 95 R HA 0.313 4.653 4.340 -0.000 0.000 0.277 95 R C -1.263 175.032 176.300 -0.009 0.000 0.987 95 R CA -1.144 54.985 56.100 0.048 0.000 0.901 95 R CB 2.377 32.692 30.300 0.025 0.000 1.207 95 R HN 0.612 nan 8.270 nan 0.000 0.463 96 Q N 2.313 122.103 119.800 -0.016 0.000 2.267 96 Q HA 0.175 4.514 4.340 -0.000 0.000 0.255 96 Q C -1.187 174.766 176.000 -0.077 0.000 0.923 96 Q CA -0.184 55.585 55.803 -0.057 0.000 0.925 96 Q CB 1.215 29.930 28.738 -0.038 0.000 1.195 96 Q HN 0.439 nan 8.270 nan 0.000 0.417 97 Q N 2.961 122.674 119.800 -0.146 0.000 2.281 97 Q HA 0.184 4.524 4.340 -0.000 0.000 0.263 97 Q C -2.043 173.833 176.000 -0.207 0.000 0.989 97 Q CA -0.626 55.077 55.803 -0.167 0.000 0.852 97 Q CB 1.639 30.203 28.738 -0.290 0.000 1.337 97 Q HN 0.643 nan 8.270 nan 0.000 0.418 98 D N 3.860 124.206 120.400 -0.091 0.000 2.339 98 D HA 0.129 4.768 4.640 -0.000 0.000 0.256 98 D C 0.285 176.532 176.300 -0.088 0.000 1.214 98 D CA 0.111 54.077 54.000 -0.056 0.000 0.877 98 D CB 0.876 41.717 40.800 0.069 0.000 1.111 98 D HN 0.798 nan 8.370 nan 0.000 0.478 99 L N 3.164 124.210 121.223 -0.295 0.000 2.492 99 L HA 0.017 4.357 4.340 -0.000 0.000 0.223 99 L C 1.216 178.004 176.870 -0.137 0.000 1.132 99 L CA 0.184 54.797 54.840 -0.378 0.000 0.850 99 L CB -0.157 41.401 42.059 -0.835 0.000 0.966 99 L HN 0.395 nan 8.230 nan 0.000 0.454 100 F N -0.792 119.267 119.950 0.182 0.000 2.804 100 F HA 0.056 4.583 4.527 -0.000 0.000 0.303 100 F C 0.691 176.610 175.800 0.200 0.000 1.154 100 F CA 0.172 58.299 58.000 0.211 0.000 1.401 100 F CB -0.071 39.033 39.000 0.174 0.000 1.106 100 F HN -0.034 nan 8.300 nan 0.000 0.568 101 D N -0.573 120.017 120.400 0.317 0.000 2.846 101 D HA 0.073 4.713 4.640 -0.000 0.000 0.279 101 D C -1.793 174.675 176.300 0.280 0.000 1.222 101 D CA -0.060 54.094 54.000 0.257 0.000 0.769 101 D CB 0.092 41.014 40.800 0.203 0.000 1.299 101 D HN 0.078 nan 8.370 nan 0.000 0.537 102 W N 2.560 123.890 121.300 0.049 0.000 3.042 102 W HA 0.502 5.162 4.660 -0.000 0.000 0.337 102 W C -1.561 174.968 176.519 0.018 0.000 1.086 102 W CA -0.773 56.580 57.345 0.013 0.000 1.236 102 W CB 1.264 30.702 29.460 -0.036 0.000 1.381 102 W HN 0.047 nan 8.180 nan 0.000 0.472 103 T N 4.882 119.193 114.554 -0.404 0.000 2.930 103 T HA 0.487 4.837 4.350 -0.000 0.000 0.313 103 T C -2.372 172.007 174.700 -0.536 0.000 1.019 103 T CA -1.624 60.155 62.100 -0.535 0.000 1.004 103 T CB 1.477 70.218 68.868 -0.212 0.000 0.987 103 T HN 0.362 nan 8.240 nan 0.000 0.456 104 P HA 0.228 nan 4.420 nan 0.000 0.270 104 P C -0.241 177.018 177.300 -0.067 0.000 1.223 104 P CA -0.105 62.873 63.100 -0.203 0.000 0.785 104 P CB 0.924 32.590 31.700 -0.057 0.000 0.923 105 D N 0.243 120.666 120.400 0.038 0.000 2.407 105 D HA 0.049 4.689 4.640 -0.000 0.000 0.208 105 D C 0.873 177.135 176.300 -0.064 0.000 1.083 105 D CA 0.230 54.221 54.000 -0.015 0.000 0.844 105 D CB 0.392 41.196 40.800 0.008 0.000 0.967 105 D HN 0.505 nan 8.370 nan 0.000 0.506 106 R N -1.029 119.409 120.500 -0.104 0.000 2.962 106 R HA 0.643 4.982 4.340 -0.000 0.000 0.256 106 R C -0.955 175.163 176.300 -0.304 0.000 1.199 106 R CA -0.939 54.990 56.100 -0.285 0.000 1.012 106 R CB 1.131 31.142 30.300 -0.481 0.000 1.289 106 R HN -0.193 nan 8.270 nan 0.000 0.462 107 Q N -0.548 119.001 119.800 -0.418 0.000 2.451 107 Q HA 0.453 4.793 4.340 -0.000 0.000 0.281 107 Q C -1.393 174.460 176.000 -0.244 0.000 1.099 107 Q CA -0.852 54.885 55.803 -0.109 0.000 0.806 107 Q CB 2.839 31.560 28.738 -0.028 0.000 1.419 107 Q HN 0.425 nan 8.270 nan 0.000 0.427 108 W N 0.242 121.583 121.300 0.068 0.000 3.031 108 W HA 0.241 4.901 4.660 -0.000 0.000 0.337 108 W C 0.114 176.678 176.519 0.075 0.000 1.187 108 W CA -0.439 56.947 57.345 0.069 0.000 1.166 108 W CB 1.614 31.126 29.460 0.086 0.000 1.437 108 W HN 0.729 nan 8.180 nan 0.000 0.551 109 D N 1.029 121.605 120.400 0.294 0.000 2.224 109 D HA 0.105 4.745 4.640 -0.000 0.000 0.205 109 D C 0.477 176.900 176.300 0.206 0.000 0.965 109 D CA 1.068 55.186 54.000 0.197 0.000 0.852 109 D CB 0.628 41.514 40.800 0.142 0.000 0.947 109 D HN 0.208 nan 8.370 nan 0.000 0.494 110 A N 0.194 123.154 122.820 0.233 0.000 2.547 110 A HA 0.525 4.845 4.320 -0.000 0.000 0.297 110 A C -1.082 176.612 177.584 0.182 0.000 1.056 110 A CA -0.599 51.557 52.037 0.199 0.000 0.688 110 A CB 1.929 21.024 19.000 0.158 0.000 1.282 110 A HN -0.095 nan 8.150 nan 0.000 0.400 111 V N 1.714 121.737 119.914 0.183 0.000 2.555 111 V HA 0.736 4.856 4.120 -0.000 0.000 0.302 111 V C -0.885 175.302 176.094 0.155 0.000 1.038 111 V CA -0.398 61.986 62.300 0.141 0.000 0.887 111 V CB 1.387 33.313 31.823 0.172 0.000 0.991 111 V HN 0.871 nan 8.190 nan 0.000 0.434 112 F N 6.088 126.021 119.950 -0.028 0.000 2.588 112 F HA 0.896 5.423 4.527 -0.000 0.000 0.310 112 F C -1.312 174.476 175.800 -0.021 0.000 1.082 112 F CA -1.231 56.686 58.000 -0.139 0.000 0.929 112 F CB 1.943 40.889 39.000 -0.090 0.000 1.254 112 F HN 0.481 nan 8.300 nan 0.000 0.455 113 F N 2.469 121.829 119.950 -0.983 0.000 2.654 113 F HA 0.868 5.394 4.527 -0.000 0.000 0.308 113 F C -1.343 173.830 175.800 -1.045 0.000 1.108 113 F CA -1.391 56.164 58.000 -0.742 0.000 0.957 113 F CB 1.153 39.959 39.000 -0.323 0.000 1.309 113 F HN 0.643 nan 8.300 nan 0.000 0.446 114 A N 0.689 123.259 122.820 -0.417 0.000 2.330 114 A HA 0.716 5.035 4.320 -0.000 0.000 0.313 114 A C -0.637 177.002 177.584 0.093 0.000 1.124 114 A CA -0.866 50.963 52.037 -0.348 0.000 0.774 114 A CB -0.195 18.532 19.000 -0.454 0.000 1.198 114 A HN 1.169 nan 8.150 nan 0.000 0.465 115 H N -0.495 118.616 119.070 0.068 0.000 2.958 115 H HA -0.190 4.366 4.556 -0.000 0.000 0.274 115 H C 0.638 176.079 175.328 0.187 0.000 1.184 115 H CA 1.906 58.021 56.048 0.111 0.000 1.143 115 H CB -1.169 28.698 29.762 0.175 0.000 1.297 115 H HN 0.862 nan 8.280 nan 0.000 0.356 116 W N 0.130 121.429 121.300 -0.002 0.000 2.580 116 W HA 0.001 4.661 4.660 -0.000 0.000 0.287 116 W C 1.655 177.999 176.519 -0.293 0.000 1.175 116 W CA 0.723 57.982 57.345 -0.144 0.000 1.409 116 W CB -0.266 28.972 29.460 -0.371 0.000 1.101 116 W HN 0.288 nan 8.180 nan 0.000 0.558 117 L N 2.528 123.420 121.223 -0.553 0.000 2.083 117 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 117 L C 2.596 179.115 176.870 -0.585 0.000 1.083 117 L CA 2.624 57.037 54.840 -0.712 0.000 0.752 117 L CB -1.194 40.619 42.059 -0.409 0.000 0.899 117 L HN 0.029 nan 8.230 nan 0.000 0.433 118 A N -1.837 120.671 122.820 -0.521 0.000 2.125 118 A HA -0.205 4.114 4.320 -0.000 0.000 0.219 118 A C 1.729 178.904 177.584 -0.681 0.000 1.156 118 A CA 1.418 53.128 52.037 -0.546 0.000 0.671 118 A CB -0.859 17.777 19.000 -0.607 0.000 0.794 118 A HN 0.667 nan 8.150 nan 0.000 0.459 119 H N -1.224 117.552 119.070 -0.490 0.000 2.526 119 H HA 0.240 4.795 4.556 -0.000 0.000 0.274 119 H C -0.408 174.596 175.328 -0.541 0.000 0.999 119 H CA 0.196 55.961 56.048 -0.472 0.000 1.157 119 H CB -0.076 29.409 29.762 -0.462 0.000 1.407 119 H HN 0.191 nan 8.280 nan 0.000 0.568 120 V N 5.184 124.771 119.914 -0.546 0.000 2.333 120 V HA 0.186 4.306 4.120 -0.000 0.000 0.274 120 V C -1.962 174.090 176.094 -0.070 0.000 1.028 120 V CA -1.645 60.480 62.300 -0.292 0.000 0.851 120 V CB 1.853 33.356 31.823 -0.533 0.000 1.000 120 V HN 0.090 nan 8.190 nan 0.000 0.456 121 P HA 0.243 nan 4.420 nan 0.000 0.274 121 P C 0.292 177.629 177.300 0.062 0.000 1.237 121 P CA -0.322 62.766 63.100 -0.020 0.000 0.793 121 P CB 1.116 32.772 31.700 -0.073 0.000 0.977 122 D N 0.657 121.070 120.400 0.022 0.000 2.158 122 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 122 D C 1.215 177.569 176.300 0.091 0.000 0.995 122 D CA 1.595 55.608 54.000 0.021 0.000 0.846 122 D CB -0.469 40.291 40.800 -0.065 0.000 0.941 122 D HN 0.554 nan 8.370 nan 0.000 0.456 123 D N -0.401 120.030 120.400 0.050 0.000 2.348 123 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 123 D C 1.349 177.713 176.300 0.108 0.000 0.970 123 D CA 0.477 54.511 54.000 0.057 0.000 0.889 123 D CB -0.098 40.700 40.800 -0.002 0.000 0.912 123 D HN 0.101 nan 8.370 nan 0.000 0.524 124 R N -1.105 119.486 120.500 0.152 0.000 2.437 124 R HA 0.165 4.504 4.340 -0.000 0.000 0.257 124 R C 1.311 177.827 176.300 0.359 0.000 0.927 124 R CA -0.372 55.863 56.100 0.225 0.000 1.078 124 R CB -0.616 29.797 30.300 0.188 0.000 1.161 124 R HN 0.177 nan 8.270 nan 0.000 0.529 125 F N 2.754 122.824 119.950 0.201 0.000 2.069 125 F HA -0.226 4.300 4.527 -0.000 0.000 0.298 125 F C 2.466 178.517 175.800 0.417 0.000 1.113 125 F CA 2.090 60.269 58.000 0.298 0.000 1.214 125 F CB 0.066 39.191 39.000 0.208 0.000 0.978 125 F HN 0.046 nan 8.300 nan 0.000 0.474 126 E N -0.059 120.458 120.200 0.529 0.000 2.077 126 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 126 E C 2.192 178.968 176.600 0.294 0.000 0.989 126 E CA 1.167 57.810 56.400 0.406 0.000 0.800 126 E CB -0.346 29.546 29.700 0.321 0.000 0.746 126 E HN 0.455 nan 8.360 nan 0.000 0.452 127 A N 0.354 123.331 122.820 0.262 0.000 1.930 127 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 127 A C 1.983 179.678 177.584 0.185 0.000 1.175 127 A CA 1.131 53.291 52.037 0.204 0.000 0.627 127 A CB -0.807 18.313 19.000 0.201 0.000 0.815 127 A HN 0.526 nan 8.150 nan 0.000 0.443 128 F N -0.727 119.268 119.950 0.074 0.000 2.102 128 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 128 F C 1.898 177.581 175.800 -0.195 0.000 1.105 128 F CA 1.633 59.590 58.000 -0.072 0.000 1.239 128 F CB -0.544 38.339 39.000 -0.194 0.000 0.991 128 F HN 0.371 nan 8.300 nan 0.000 0.474 129 W N 1.145 122.269 121.300 -0.294 0.000 2.363 129 W HA -0.094 4.566 4.660 -0.000 0.000 0.296 129 W C 2.471 178.968 176.519 -0.037 0.000 1.212 129 W CA 1.552 58.712 57.345 -0.308 0.000 1.260 129 W CB -0.593 28.715 29.460 -0.252 0.000 1.131 129 W HN 0.061 nan 8.180 nan 0.000 0.530 130 E N -0.175 120.145 120.200 0.199 0.000 2.070 130 E HA -0.234 4.115 4.350 -0.000 0.000 0.197 130 E C 2.185 178.770 176.600 -0.026 0.000 1.004 130 E CA 1.947 58.417 56.400 0.116 0.000 0.805 130 E CB -0.439 29.311 29.700 0.083 0.000 0.744 130 E HN 0.096 nan 8.360 nan 0.000 0.451 131 S N 0.022 115.621 115.700 -0.168 0.000 2.356 131 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 131 S C 2.178 176.522 174.600 -0.426 0.000 1.032 131 S CA 1.008 58.959 58.200 -0.416 0.000 1.005 131 S CB -0.189 62.682 63.200 -0.549 0.000 0.867 131 S HN 0.069 nan 8.310 nan 0.000 0.449 132 V N 2.358 122.046 119.914 -0.377 0.000 2.282 132 V HA -0.248 3.871 4.120 -0.000 0.000 0.249 132 V C 2.552 178.755 176.094 0.182 0.000 1.057 132 V CA 2.114 64.309 62.300 -0.176 0.000 1.032 132 V CB -0.715 30.752 31.823 -0.593 0.000 0.645 132 V HN 0.428 nan 8.190 nan 0.000 0.447 133 R N 0.717 121.437 120.500 0.366 0.000 2.091 133 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 133 R C 2.483 178.860 176.300 0.128 0.000 1.136 133 R CA 2.149 58.473 56.100 0.373 0.000 0.959 133 R CB -0.433 30.004 30.300 0.229 0.000 0.856 133 R HN 0.675 nan 8.270 nan 0.000 0.437 134 S N -0.682 115.037 115.700 0.032 0.000 2.515 134 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 134 S C 1.752 176.372 174.600 0.032 0.000 0.987 134 S CA 0.695 58.887 58.200 -0.013 0.000 0.936 134 S CB 0.267 63.419 63.200 -0.079 0.000 0.766 134 S HN 0.441 nan 8.310 nan 0.000 0.528 135 A N 0.775 123.654 122.820 0.098 0.000 2.218 135 A HA 0.500 4.820 4.320 -0.000 0.000 0.209 135 A C 0.687 178.480 177.584 0.349 0.000 1.168 135 A CA -0.048 52.161 52.037 0.286 0.000 0.804 135 A CB -0.089 19.142 19.000 0.385 0.000 0.834 135 A HN 0.398 nan 8.150 nan 0.000 0.482 136 V N 1.301 121.372 119.914 0.261 0.000 2.432 136 V HA 0.500 4.620 4.120 -0.000 0.000 0.271 136 V C 0.893 177.086 176.094 0.166 0.000 1.046 136 V CA -0.524 61.931 62.300 0.259 0.000 0.945 136 V CB 0.433 32.426 31.823 0.283 0.000 0.992 136 V HN 0.473 nan 8.190 nan 0.000 0.471 137 A N 7.555 130.470 122.820 0.158 0.000 2.386 137 A HA 0.528 4.848 4.320 -0.000 0.000 0.246 137 A C -2.245 175.379 177.584 0.067 0.000 1.089 137 A CA -1.161 50.927 52.037 0.085 0.000 0.790 137 A CB -0.420 18.622 19.000 0.070 0.000 1.042 137 A HN 0.717 nan 8.150 nan 0.000 0.497 138 P HA 0.242 nan 4.420 nan 0.000 0.262 138 P C 0.913 178.235 177.300 0.037 0.000 1.182 138 P CA 2.005 65.118 63.100 0.022 0.000 0.761 138 P CB 0.487 32.192 31.700 0.008 0.000 0.795 139 G N 2.036 110.859 108.800 0.038 0.000 2.184 139 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.264 139 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.264 139 G C 0.620 175.567 174.900 0.078 0.000 0.975 139 G CA -0.086 45.044 45.100 0.050 0.000 0.642 139 G HN 0.884 nan 8.290 nan 0.000 0.536 140 G N -1.301 107.560 108.800 0.102 0.000 2.522 140 G HA2 0.860 4.820 3.960 -0.000 0.000 0.304 140 G HA3 0.860 4.820 3.960 -0.000 0.000 0.304 140 G C 0.039 175.046 174.900 0.178 0.000 1.210 140 G CA 0.292 45.477 45.100 0.142 0.000 0.960 140 G HN 1.600 nan 8.290 nan 0.000 0.497 141 V N -3.086 116.951 119.914 0.205 0.000 3.102 141 V HA 0.820 4.939 4.120 -0.000 0.000 0.312 141 V C -0.631 175.629 176.094 0.277 0.000 1.135 141 V CA -1.040 61.410 62.300 0.250 0.000 1.022 141 V CB 1.636 33.575 31.823 0.193 0.000 1.056 141 V HN 0.583 nan 8.190 nan 0.000 0.436 142 V N 1.718 121.823 119.914 0.318 0.000 2.435 142 V HA 0.597 4.716 4.120 -0.000 0.000 0.290 142 V C -0.111 176.045 176.094 0.104 0.000 1.030 142 V CA -0.246 62.192 62.300 0.229 0.000 0.881 142 V CB 1.208 33.203 31.823 0.287 0.000 0.983 142 V HN 1.033 nan 8.190 nan 0.000 0.445 143 E N 3.929 124.124 120.200 -0.009 0.000 2.256 143 E HA 0.774 5.123 4.350 -0.000 0.000 0.267 143 E C -1.493 174.741 176.600 -0.609 0.000 0.892 143 E CA -0.544 55.741 56.400 -0.190 0.000 0.775 143 E CB 2.917 32.695 29.700 0.129 0.000 1.207 143 E HN 0.597 nan 8.360 nan 0.000 0.420 144 F N -1.340 117.991 119.950 -1.032 0.000 2.693 144 F HA 0.634 5.161 4.527 -0.000 0.000 0.309 144 F C -1.861 173.274 175.800 -1.109 0.000 1.129 144 F CA -1.014 56.180 58.000 -1.342 0.000 0.948 144 F CB 0.619 38.743 39.000 -1.459 0.000 1.315 144 F HN 0.170 nan 8.300 nan 0.000 0.447 145 V N 1.860 121.351 119.914 -0.706 0.000 2.680 145 V HA 0.694 4.814 4.120 -0.000 0.000 0.309 145 V C -1.107 174.773 176.094 -0.356 0.000 1.052 145 V CA -0.194 61.817 62.300 -0.482 0.000 0.908 145 V CB 1.740 33.290 31.823 -0.456 0.000 1.001 145 V HN 0.955 nan 8.190 nan 0.000 0.431 146 D N 0.263 120.513 120.400 -0.250 0.000 2.779 146 D HA 0.344 4.984 4.640 -0.000 0.000 0.331 146 D C -0.978 175.223 176.300 -0.163 0.000 1.331 146 D CA -0.172 53.602 54.000 -0.377 0.000 0.866 146 D CB 2.417 43.140 40.800 -0.127 0.000 1.409 146 D HN 0.496 nan 8.370 nan 0.000 0.486 147 V N -1.125 118.662 119.914 -0.212 0.000 3.185 147 V HA 0.766 4.885 4.120 -0.000 0.000 0.305 147 V C 0.221 176.173 176.094 -0.237 0.000 1.090 147 V CA 0.200 62.296 62.300 -0.340 0.000 1.107 147 V CB 1.220 32.643 31.823 -0.666 0.000 1.061 147 V HN 0.608 nan 8.190 nan 0.000 0.480 148 T N 0.331 114.814 114.554 -0.117 0.000 2.762 148 T HA 0.436 4.785 4.350 -0.000 0.000 0.301 148 T C -1.742 173.069 174.700 0.185 0.000 1.299 148 T CA -0.492 61.636 62.100 0.048 0.000 1.005 148 T CB 2.002 70.898 68.868 0.047 0.000 1.377 148 T HN 0.991 nan 8.240 nan 0.000 0.504 149 D N 0.695 121.187 120.400 0.152 0.000 2.423 149 D HA 0.338 4.977 4.640 -0.000 0.000 0.235 149 D C -0.399 175.935 176.300 0.057 0.000 1.011 149 D CA -0.310 53.742 54.000 0.086 0.000 0.963 149 D CB 1.169 41.959 40.800 -0.015 0.000 1.349 149 D HN 0.723 nan 8.370 nan 0.000 0.508 150 H N 0.339 119.418 119.070 0.015 0.000 2.852 150 H HA 0.076 4.632 4.556 -0.000 0.000 0.362 150 H C 0.460 175.791 175.328 0.005 0.000 1.122 150 H CA 0.167 56.219 56.048 0.007 0.000 1.419 150 H CB 1.081 30.840 29.762 -0.005 0.000 1.401 150 H HN 0.288 nan 8.280 nan 0.000 0.609 151 E N 2.672 122.902 120.200 0.051 0.000 2.171 151 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 151 E C 1.873 178.428 176.600 -0.075 0.000 0.997 151 E CA 1.038 57.431 56.400 -0.012 0.000 0.810 151 E CB -0.110 29.611 29.700 0.035 0.000 0.738 151 E HN 0.668 nan 8.360 nan 0.000 0.467 152 R N 0.129 120.593 120.500 -0.060 0.000 2.276 152 R HA 0.125 4.465 4.340 -0.000 0.000 0.196 152 R C 2.309 178.481 176.300 -0.213 0.000 0.961 152 R CA 0.014 56.082 56.100 -0.053 0.000 1.024 152 R CB 0.051 30.432 30.300 0.135 0.000 0.940 152 R HN 0.008 nan 8.270 nan 0.000 0.480 153 R N 0.894 121.040 120.500 -0.589 0.000 2.081 153 R HA -0.151 4.188 4.340 -0.000 0.000 0.235 153 R C 1.919 178.098 176.300 -0.203 0.000 1.131 153 R CA 1.275 57.109 56.100 -0.443 0.000 0.960 153 R CB -0.241 29.727 30.300 -0.554 0.000 0.856 153 R HN 0.105 nan 8.270 nan 0.000 0.436 154 L N 1.702 122.820 121.223 -0.175 0.000 1.997 154 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 154 L C 1.816 178.638 176.870 -0.079 0.000 1.074 154 L CA 2.032 56.807 54.840 -0.109 0.000 0.763 154 L CB -0.405 41.601 42.059 -0.089 0.000 0.890 154 L HN 0.251 nan 8.230 nan 0.000 0.434 155 E N -1.526 118.633 120.200 -0.069 0.000 2.204 155 E HA -0.225 4.124 4.350 -0.000 0.000 0.194 155 E C 2.163 178.741 176.600 -0.037 0.000 0.989 155 E CA 0.921 57.294 56.400 -0.045 0.000 0.824 155 E CB -0.119 29.562 29.700 -0.032 0.000 0.756 155 E HN 0.626 nan 8.360 nan 0.000 0.477 156 Q N 0.485 120.261 119.800 -0.040 0.000 2.119 156 Q HA -0.216 4.124 4.340 -0.000 0.000 0.201 156 Q C 2.253 178.234 176.000 -0.031 0.000 0.972 156 Q CA 1.322 57.112 55.803 -0.022 0.000 0.847 156 Q CB -0.030 28.707 28.738 -0.001 0.000 0.903 156 Q HN 0.312 nan 8.270 nan 0.000 0.433 157 Q N 0.962 120.733 119.800 -0.049 0.000 2.049 157 Q HA -0.176 4.164 4.340 -0.000 0.000 0.198 157 Q C -0.127 175.848 176.000 -0.042 0.000 0.971 157 Q CA 1.272 57.045 55.803 -0.050 0.000 0.833 157 Q CB 0.204 28.900 28.738 -0.069 0.000 0.896 157 Q HN 0.176 nan 8.270 nan 0.000 0.434 158 D N 1.158 121.532 120.400 -0.043 0.000 2.828 158 D HA -0.176 4.464 4.640 -0.000 0.000 0.241 158 D C -1.730 174.550 176.300 -0.034 0.000 1.142 158 D CA 0.964 54.942 54.000 -0.036 0.000 0.755 158 D CB -1.205 39.578 40.800 -0.028 0.000 1.014 158 D HN 0.450 nan 8.370 nan 0.000 0.420 159 D N -0.273 120.104 120.400 -0.038 0.000 2.381 159 D HA 0.421 5.061 4.640 -0.000 0.000 0.235 159 D C 0.934 177.213 176.300 -0.034 0.000 1.068 159 D CA -0.470 53.509 54.000 -0.036 0.000 0.832 159 D CB 1.322 42.098 40.800 -0.041 0.000 1.101 159 D HN 0.001 nan 8.370 nan 0.000 0.515 160 S N 2.872 118.555 115.700 -0.030 0.000 2.383 160 S HA -0.174 4.295 4.470 -0.000 0.000 0.229 160 S C 0.572 175.155 174.600 -0.029 0.000 1.030 160 S CA 1.142 59.325 58.200 -0.028 0.000 1.002 160 S CB -0.116 63.070 63.200 -0.023 0.000 0.829 160 S HN 0.715 nan 8.310 nan 0.000 0.467 161 E N 0.685 120.868 120.200 -0.029 0.000 3.374 161 E HA 0.330 4.680 4.350 -0.000 0.000 0.223 161 E C -3.132 173.450 176.600 -0.030 0.000 1.210 161 E CA -2.145 54.238 56.400 -0.028 0.000 0.987 161 E CB 0.611 30.297 29.700 -0.024 0.000 1.322 161 E HN 0.069 nan 8.360 nan 0.000 0.404 162 P HA -0.069 nan 4.420 nan 0.000 0.266 162 P C -0.301 176.982 177.300 -0.029 0.000 1.215 162 P CA 0.149 63.228 63.100 -0.034 0.000 0.763 162 P CB 0.573 32.251 31.700 -0.037 0.000 0.806 163 E N 3.564 123.748 120.200 -0.026 0.000 2.299 163 E HA 0.018 4.368 4.350 -0.000 0.000 0.272 163 E C 0.510 177.101 176.600 -0.016 0.000 1.043 163 E CA -0.408 55.979 56.400 -0.022 0.000 0.895 163 E CB 0.983 30.671 29.700 -0.021 0.000 1.011 163 E HN 0.301 nan 8.360 nan 0.000 0.432 164 V N 0.790 120.696 119.914 -0.014 0.000 3.647 164 V HA 0.424 4.544 4.120 -0.000 0.000 0.279 164 V C 0.642 176.740 176.094 0.007 0.000 1.314 164 V CA 0.361 62.658 62.300 -0.004 0.000 1.125 164 V CB -0.255 31.557 31.823 -0.018 0.000 0.907 164 V HN 0.663 nan 8.190 nan 0.000 0.434 165 A N 1.055 123.875 122.820 -0.000 0.000 2.304 165 A HA 0.810 5.130 4.320 -0.000 0.000 0.301 165 A C -0.169 177.417 177.584 0.004 0.000 1.132 165 A CA 0.180 52.219 52.037 0.002 0.000 0.819 165 A CB 1.411 20.407 19.000 -0.007 0.000 1.094 165 A HN 1.533 nan 8.150 nan 0.000 0.492 166 V N -0.135 119.778 119.914 -0.001 0.000 3.007 166 V HA 0.812 4.932 4.120 -0.000 0.000 0.311 166 V C -0.447 175.621 176.094 -0.043 0.000 1.120 166 V CA -1.083 61.212 62.300 -0.009 0.000 0.980 166 V CB 1.709 33.543 31.823 0.018 0.000 1.033 166 V HN 1.070 nan 8.190 nan 0.000 0.429 167 R N 2.727 123.203 120.500 -0.041 0.000 2.294 167 R HA 0.654 4.994 4.340 -0.000 0.000 0.319 167 R C -0.679 175.582 176.300 -0.066 0.000 0.984 167 R CA -0.643 55.426 56.100 -0.053 0.000 0.861 167 R CB 1.049 31.331 30.300 -0.030 0.000 1.104 167 R HN 0.860 nan 8.270 nan 0.000 0.451 168 R N 2.370 122.803 120.500 -0.111 0.000 2.778 168 R HA 0.448 4.788 4.340 -0.000 0.000 0.277 168 R C -0.898 175.451 176.300 0.081 0.000 0.977 168 R CA -0.794 55.264 56.100 -0.069 0.000 0.950 168 R CB 2.301 32.403 30.300 -0.330 0.000 1.165 168 R HN 0.653 nan 8.270 nan 0.000 0.474 169 T N 2.089 116.719 114.554 0.127 0.000 2.881 169 T HA 0.396 4.746 4.350 -0.000 0.000 0.290 169 T C -0.237 174.571 174.700 0.180 0.000 1.000 169 T CA -0.669 61.520 62.100 0.147 0.000 0.978 169 T CB 1.617 70.526 68.868 0.068 0.000 0.997 169 T HN 0.056 nan 8.240 nan 0.000 0.443 170 L N 2.634 123.986 121.223 0.214 0.000 2.454 170 L HA 0.391 4.731 4.340 -0.000 0.000 0.256 170 L C 2.064 178.994 176.870 0.099 0.000 1.136 170 L CA 0.021 54.961 54.840 0.167 0.000 0.804 170 L CB 0.452 42.630 42.059 0.199 0.000 1.181 170 L HN 0.632 nan 8.230 nan 0.000 0.469 171 Q N 0.824 120.664 119.800 0.067 0.000 2.012 171 Q HA -0.259 4.081 4.340 -0.000 0.000 0.211 171 Q C 1.126 177.153 176.000 0.045 0.000 1.009 171 Q CA 2.351 58.181 55.803 0.045 0.000 0.866 171 Q CB -0.380 28.377 28.738 0.031 0.000 0.945 171 Q HN 0.888 nan 8.270 nan 0.000 0.414 172 D N -1.365 119.065 120.400 0.050 0.000 2.411 172 D HA -0.053 4.587 4.640 -0.000 0.000 0.226 172 D C 1.072 177.396 176.300 0.039 0.000 0.988 172 D CA 1.190 55.216 54.000 0.043 0.000 0.938 172 D CB -0.511 40.317 40.800 0.046 0.000 0.883 172 D HN 0.496 nan 8.370 nan 0.000 0.525 173 G N -0.421 108.406 108.800 0.045 0.000 2.199 173 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.254 173 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.254 173 G C 0.325 175.233 174.900 0.012 0.000 0.982 173 G CA 0.006 45.122 45.100 0.027 0.000 0.632 173 G HN 0.522 nan 8.290 nan 0.000 0.529 174 R N 0.753 121.275 120.500 0.036 0.000 2.438 174 R HA 0.581 4.921 4.340 -0.000 0.000 0.287 174 R C 0.234 176.493 176.300 -0.070 0.000 1.077 174 R CA 0.511 56.577 56.100 -0.056 0.000 1.034 174 R CB 1.284 31.586 30.300 0.004 0.000 0.993 174 R HN 0.156 nan 8.270 nan 0.000 0.459 175 S N 2.400 117.915 115.700 -0.309 0.000 2.501 175 S HA 0.703 5.172 4.470 -0.000 0.000 0.301 175 S C -1.348 172.972 174.600 -0.465 0.000 1.096 175 S CA -0.609 57.472 58.200 -0.198 0.000 1.063 175 S CB 0.496 63.612 63.200 -0.140 0.000 1.042 175 S HN 0.377 nan 8.310 nan 0.000 0.494 176 F N 1.651 121.582 119.950 -0.031 0.000 2.588 176 F HA 0.543 5.070 4.527 -0.000 0.000 0.310 176 F C 0.289 176.003 175.800 -0.145 0.000 1.082 176 F CA -1.039 56.924 58.000 -0.061 0.000 0.929 176 F CB 1.737 40.726 39.000 -0.018 0.000 1.254 176 F HN 0.308 nan 8.300 nan 0.000 0.455 177 R N 2.539 123.084 120.500 0.076 0.000 2.368 177 R HA 0.767 5.107 4.340 -0.000 0.000 0.302 177 R C -0.757 175.533 176.300 -0.016 0.000 1.002 177 R CA -0.657 55.442 56.100 -0.002 0.000 0.929 177 R CB 1.472 31.776 30.300 0.006 0.000 1.073 177 R HN 0.709 nan 8.270 nan 0.000 0.464 178 I N -1.839 118.692 120.570 -0.065 0.000 3.145 178 I HA 0.527 4.696 4.170 -0.000 0.000 0.313 178 I C -0.727 175.422 176.117 0.054 0.000 1.122 178 I CA -1.351 59.940 61.300 -0.016 0.000 0.987 178 I CB 1.908 39.837 38.000 -0.117 0.000 1.236 178 I HN 0.149 nan 8.210 nan 0.000 0.453 179 V N 2.592 122.583 119.914 0.128 0.000 2.546 179 V HA 0.419 4.539 4.120 -0.000 0.000 0.284 179 V C -0.087 176.083 176.094 0.126 0.000 1.050 179 V CA -0.071 62.285 62.300 0.094 0.000 0.981 179 V CB 1.026 32.880 31.823 0.052 0.000 0.990 179 V HN 0.716 nan 8.190 nan 0.000 0.474 180 K N 3.900 124.321 120.400 0.034 0.000 2.790 180 K HA 0.455 4.774 4.320 -0.000 0.000 0.253 180 K C -1.612 175.003 176.600 0.025 0.000 1.082 180 K CA -0.186 56.094 56.287 -0.012 0.000 1.067 180 K CB 1.374 33.937 32.500 0.106 0.000 1.284 180 K HN 0.390 nan 8.250 nan 0.000 0.529 181 V N 5.237 125.103 119.914 -0.080 0.000 2.334 181 V HA 0.475 4.595 4.120 -0.000 0.000 0.281 181 V C -0.295 175.774 176.094 -0.041 0.000 1.016 181 V CA -0.677 61.617 62.300 -0.010 0.000 0.832 181 V CB 0.415 32.203 31.823 -0.058 0.000 0.999 181 V HN 0.519 nan 8.190 nan 0.000 0.439 182 F N 4.662 124.557 119.950 -0.092 0.000 2.467 182 F HA 0.495 5.022 4.527 -0.000 0.000 0.362 182 F C 1.046 176.801 175.800 -0.075 0.000 1.090 182 F CA 0.012 57.963 58.000 -0.082 0.000 1.202 182 F CB 0.669 39.622 39.000 -0.079 0.000 1.113 182 F HN 0.327 nan 8.300 nan 0.000 0.541 183 R N 1.991 122.519 120.500 0.046 0.000 2.513 183 R HA 0.355 4.695 4.340 -0.000 0.000 0.301 183 R C -0.507 175.817 176.300 0.041 0.000 0.968 183 R CA -0.843 55.273 56.100 0.028 0.000 0.872 183 R CB 1.951 32.254 30.300 0.005 0.000 1.177 183 R HN 0.710 nan 8.270 nan 0.000 0.444 184 S N 2.319 118.034 115.700 0.025 0.000 2.593 184 S HA 0.177 4.647 4.470 -0.000 0.000 0.269 184 S C -1.714 172.906 174.600 0.032 0.000 1.334 184 S CA -1.006 57.209 58.200 0.025 0.000 1.015 184 S CB 1.066 64.264 63.200 -0.004 0.000 0.912 184 S HN 0.300 nan 8.310 nan 0.000 0.541 185 P HA -0.091 nan 4.420 nan 0.000 0.216 185 P C 1.592 178.906 177.300 0.023 0.000 1.153 185 P CA 2.103 65.222 63.100 0.033 0.000 0.858 185 P CB -0.256 31.463 31.700 0.031 0.000 0.789 186 A N -0.068 122.762 122.820 0.015 0.000 1.873 186 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 186 A C 2.368 179.951 177.584 -0.002 0.000 1.186 186 A CA 1.883 53.925 52.037 0.007 0.000 0.616 186 A CB -1.393 17.610 19.000 0.005 0.000 0.823 186 A HN 0.252 nan 8.150 nan 0.000 0.442 187 E N -0.719 119.475 120.200 -0.010 0.000 2.058 187 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 187 E C 1.850 178.430 176.600 -0.034 0.000 0.997 187 E CA 1.381 57.762 56.400 -0.031 0.000 0.801 187 E CB -0.200 29.475 29.700 -0.041 0.000 0.746 187 E HN 0.339 nan 8.360 nan 0.000 0.450 188 L N 1.105 122.330 121.223 0.004 0.000 2.027 188 L HA -0.120 4.219 4.340 -0.000 0.000 0.206 188 L C 2.444 179.333 176.870 0.032 0.000 1.074 188 L CA 2.011 56.879 54.840 0.048 0.000 0.745 188 L CB -1.085 41.054 42.059 0.133 0.000 0.898 188 L HN 0.209 nan 8.230 nan 0.000 0.433 189 T N -0.829 113.739 114.554 0.022 0.000 2.665 189 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 189 T C 1.753 176.460 174.700 0.012 0.000 1.035 189 T CA 1.809 63.918 62.100 0.015 0.000 1.151 189 T CB -0.141 68.736 68.868 0.015 0.000 0.862 189 T HN 0.464 nan 8.240 nan 0.000 0.438 190 E N 0.814 121.015 120.200 0.001 0.000 2.047 190 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 190 E C 2.470 179.068 176.600 -0.003 0.000 0.987 190 E CA 0.822 57.221 56.400 -0.001 0.000 0.799 190 E CB -0.018 29.674 29.700 -0.013 0.000 0.752 190 E HN 0.378 nan 8.360 nan 0.000 0.449 191 R N 0.027 120.509 120.500 -0.029 0.000 2.081 191 R HA -0.094 4.245 4.340 -0.000 0.000 0.235 191 R C 2.568 178.896 176.300 0.047 0.000 1.131 191 R CA 1.263 57.343 56.100 -0.034 0.000 0.960 191 R CB -0.220 29.970 30.300 -0.183 0.000 0.856 191 R HN 0.292 nan 8.270 nan 0.000 0.436 192 L N -0.412 120.821 121.223 0.017 0.000 2.179 192 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 192 L C 2.273 179.213 176.870 0.117 0.000 1.096 192 L CA 0.994 55.815 54.840 -0.032 0.000 0.779 192 L CB -0.406 41.472 42.059 -0.301 0.000 0.922 192 L HN 0.168 nan 8.230 nan 0.000 0.443 193 T N 0.226 114.830 114.554 0.085 0.000 2.708 193 T HA -0.197 4.152 4.350 -0.000 0.000 0.266 193 T C 2.002 176.753 174.700 0.085 0.000 1.037 193 T CA 1.416 63.571 62.100 0.091 0.000 1.146 193 T CB -0.270 68.630 68.868 0.053 0.000 0.865 193 T HN 0.432 nan 8.240 nan 0.000 0.435 194 A N 0.953 123.816 122.820 0.071 0.000 2.131 194 A HA 0.052 4.371 4.320 -0.000 0.000 0.220 194 A C 1.849 179.490 177.584 0.095 0.000 1.158 194 A CA 1.020 53.097 52.037 0.066 0.000 0.665 194 A CB -0.696 18.334 19.000 0.050 0.000 0.795 194 A HN 0.549 nan 8.150 nan 0.000 0.460 195 L N -1.562 119.752 121.223 0.151 0.000 2.741 195 L HA 0.329 4.669 4.340 -0.000 0.000 0.237 195 L C 1.439 178.396 176.870 0.144 0.000 1.178 195 L CA 0.375 55.332 54.840 0.194 0.000 0.973 195 L CB -0.135 42.106 42.059 0.303 0.000 1.255 195 L HN 0.499 nan 8.230 nan 0.000 0.498 196 G N -1.244 107.598 108.800 0.070 0.000 2.175 196 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 196 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 196 G C -0.246 174.579 174.900 -0.125 0.000 0.982 196 G CA -0.467 44.598 45.100 -0.058 0.000 0.641 196 G HN 0.288 nan 8.290 nan 0.000 0.527 197 W N 1.191 122.474 121.300 -0.028 0.000 2.375 197 W HA 0.643 5.302 4.660 -0.000 0.000 0.336 197 W C 0.780 177.285 176.519 -0.024 0.000 1.160 197 W CA 0.026 57.351 57.345 -0.033 0.000 1.266 197 W CB 1.558 30.953 29.460 -0.108 0.000 1.195 197 W HN 0.502 nan 8.180 nan 0.000 0.599 198 S N 2.157 117.993 115.700 0.226 0.000 2.498 198 S HA 0.735 5.205 4.470 -0.000 0.000 0.317 198 S C -1.014 173.676 174.600 0.150 0.000 1.090 198 S CA -0.691 57.593 58.200 0.140 0.000 1.089 198 S CB 0.376 63.624 63.200 0.079 0.000 0.997 198 S HN 0.449 nan 8.310 nan 0.000 0.470 199 C N 3.240 122.600 119.300 0.101 0.000 2.498 199 C HA 0.735 5.195 4.460 -0.000 0.000 0.316 199 C C 0.108 175.118 174.990 0.033 0.000 1.209 199 C CA -0.760 58.298 59.018 0.067 0.000 1.518 199 C CB 1.310 29.069 27.740 0.032 0.000 2.147 199 C HN 0.909 nan 8.230 nan 0.000 0.483 200 S N 1.968 117.679 115.700 0.019 0.000 2.474 200 S HA 0.518 4.988 4.470 -0.000 0.000 0.320 200 S C -0.357 174.229 174.600 -0.023 0.000 1.067 200 S CA -0.407 57.797 58.200 0.008 0.000 1.127 200 S CB 0.598 63.811 63.200 0.021 0.000 0.971 200 S HN 0.536 nan 8.310 nan 0.000 0.472 201 V N 3.879 123.777 119.914 -0.027 0.000 2.448 201 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 201 V C -0.489 175.603 176.094 -0.003 0.000 1.025 201 V CA -0.737 61.532 62.300 -0.052 0.000 0.859 201 V CB 1.631 33.424 31.823 -0.050 0.000 0.988 201 V HN 0.721 nan 8.190 nan 0.000 0.431 202 D N 2.746 123.157 120.400 0.018 0.000 2.819 202 D HA 0.245 4.885 4.640 -0.000 0.000 0.232 202 D C -0.649 175.696 176.300 0.075 0.000 1.160 202 D CA -0.532 53.495 54.000 0.044 0.000 0.858 202 D CB 2.985 43.811 40.800 0.043 0.000 1.610 202 D HN 0.642 nan 8.370 nan 0.000 0.481 203 E N 1.169 121.417 120.200 0.079 0.000 2.220 203 E HA 0.114 4.464 4.350 -0.000 0.000 0.272 203 E C 1.066 177.743 176.600 0.128 0.000 1.099 203 E CA -0.223 56.245 56.400 0.112 0.000 0.907 203 E CB 0.686 30.443 29.700 0.095 0.000 1.022 203 E HN 0.328 nan 8.360 nan 0.000 0.428 204 V N 2.297 122.322 119.914 0.185 0.000 3.590 204 V HA 0.232 4.352 4.120 -0.000 0.000 0.265 204 V C 0.466 176.710 176.094 0.250 0.000 1.239 204 V CA 0.231 62.639 62.300 0.181 0.000 1.117 204 V CB -0.190 31.735 31.823 0.171 0.000 0.818 204 V HN 0.669 nan 8.190 nan 0.000 0.451 205 H N -0.298 118.892 119.070 0.200 0.000 3.064 205 H HA 0.415 4.971 4.556 -0.000 0.000 0.352 205 H C -3.268 172.223 175.328 0.271 0.000 1.260 205 H CA -1.460 54.713 56.048 0.208 0.000 1.160 205 H CB 2.656 32.541 29.762 0.204 0.000 1.879 205 H HN -0.004 nan 8.280 nan 0.000 0.544 206 P HA 0.097 nan 4.420 nan 0.000 0.264 206 P C 0.574 177.996 177.300 0.204 0.000 1.193 206 P CA 2.244 65.361 63.100 0.028 0.000 0.763 206 P CB 0.434 32.073 31.700 -0.101 0.000 0.810 207 G N 1.407 110.262 108.800 0.091 0.000 2.176 207 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.253 207 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.253 207 G C -0.156 174.485 174.900 -0.431 0.000 0.979 207 G CA -0.433 44.593 45.100 -0.123 0.000 0.641 207 G HN 0.424 nan 8.290 nan 0.000 0.530 208 F N -0.067 119.998 119.950 0.191 0.000 2.565 208 F HA 0.761 5.288 4.527 -0.000 0.000 0.313 208 F C 0.129 176.004 175.800 0.126 0.000 1.091 208 F CA -1.260 56.844 58.000 0.173 0.000 0.915 208 F CB 1.859 41.002 39.000 0.239 0.000 1.208 208 F HN 0.223 nan 8.300 nan 0.000 0.453 209 L N 0.626 121.986 121.223 0.228 0.000 2.301 209 L HA 0.731 5.071 4.340 -0.000 0.000 0.264 209 L C -1.786 175.145 176.870 0.102 0.000 1.016 209 L CA -1.473 53.451 54.840 0.141 0.000 0.821 209 L CB 1.501 43.597 42.059 0.061 0.000 1.346 209 L HN 0.617 nan 8.230 nan 0.000 0.429 210 Y N 0.353 120.607 120.300 -0.076 0.000 2.442 210 Y HA 0.843 5.393 4.550 -0.000 0.000 0.344 210 Y C -0.720 174.981 175.900 -0.331 0.000 0.976 210 Y CA -0.525 57.462 58.100 -0.188 0.000 1.040 210 Y CB 2.057 40.463 38.460 -0.090 0.000 1.228 210 Y HN 1.101 nan 8.280 nan 0.000 0.451 211 A N 3.136 125.528 122.820 -0.714 0.000 2.374 211 A HA 0.797 5.117 4.320 -0.000 0.000 0.317 211 A C -1.178 176.158 177.584 -0.413 0.000 1.094 211 A CA -0.680 50.951 52.037 -0.676 0.000 0.765 211 A CB 1.316 19.417 19.000 -1.498 0.000 1.268 211 A HN 0.646 nan 8.150 nan 0.000 0.438 212 T N 1.190 115.665 114.554 -0.132 0.000 2.809 212 T HA 0.534 4.884 4.350 -0.000 0.000 0.284 212 T C -0.852 173.872 174.700 0.040 0.000 0.992 212 T CA -0.202 61.901 62.100 0.004 0.000 0.957 212 T CB 0.468 69.391 68.868 0.091 0.000 0.942 212 T HN 0.717 nan 8.240 nan 0.000 0.439 213 C N 3.354 122.728 119.300 0.124 0.000 2.482 213 C HA 0.670 5.130 4.460 -0.000 0.000 0.317 213 C C 0.133 175.413 174.990 0.483 0.000 1.197 213 C CA -1.237 57.937 59.018 0.260 0.000 1.432 213 C CB 1.023 28.839 27.740 0.126 0.000 2.062 213 C HN 0.850 nan 8.230 nan 0.000 0.471 214 R N 2.844 123.637 120.500 0.487 0.000 2.393 214 R HA 0.510 4.850 4.340 -0.000 0.000 0.315 214 R C -2.429 173.965 176.300 0.156 0.000 0.952 214 R CA -1.117 55.178 56.100 0.326 0.000 0.842 214 R CB 1.803 32.200 30.300 0.163 0.000 1.163 214 R HN 0.547 nan 8.270 nan 0.000 0.450 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 62.479 63.100 -1.035 0.000 0.800 215 P CB 0.000 31.335 31.700 -0.608 0.000 0.726