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 3ddp_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLRL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.596 174.600 -0.006 0.000 1.055 0 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 0 S CB 0.000 63.203 63.200 0.004 0.000 0.593 1 M N 2.829 122.390 119.600 -0.066 0.000 2.530 1 M HA 0.314 4.792 4.480 -0.004 0.000 0.231 1 M C 1.475 177.762 176.300 -0.021 0.000 1.180 1 M CA 0.403 55.673 55.300 -0.051 0.000 0.985 1 M CB -1.148 31.251 32.600 -0.336 0.000 1.623 1 M HN 0.547 nan 8.290 nan 0.000 0.475 2 E N 1.272 121.447 120.200 -0.042 0.000 2.209 2 E HA -0.203 4.145 4.350 -0.004 0.000 0.196 2 E C 0.746 177.291 176.600 -0.092 0.000 0.993 2 E CA 1.030 57.396 56.400 -0.057 0.000 0.819 2 E CB 0.178 29.848 29.700 -0.051 0.000 0.745 2 E HN 0.424 nan 8.360 nan 0.000 0.477 3 N N -0.429 118.182 118.700 -0.148 0.000 2.280 3 N HA 0.055 4.793 4.740 -0.004 0.000 0.192 3 N C -1.017 174.199 175.510 -0.489 0.000 1.109 3 N CA 0.216 53.080 53.050 -0.310 0.000 0.855 3 N CB 0.308 38.563 38.487 -0.387 0.000 0.974 3 N HN 0.019 nan 8.380 nan 0.000 0.482 4 F N 0.834 120.719 119.950 -0.108 0.000 2.427 4 F HA 0.316 4.841 4.527 -0.002 0.000 0.348 4 F C 0.403 176.134 175.800 -0.114 0.000 1.125 4 F CA -1.017 56.916 58.000 -0.112 0.000 0.989 4 F CB 1.565 40.480 39.000 -0.141 0.000 1.165 4 F HN -0.256 nan 8.300 nan 0.000 0.442 5 Q N 4.175 124.018 119.800 0.072 0.000 2.303 5 Q HA 0.286 4.624 4.340 -0.004 0.000 0.257 5 Q C -0.681 175.328 176.000 0.016 0.000 0.941 5 Q CA -0.475 55.336 55.803 0.013 0.000 0.931 5 Q CB 0.819 29.548 28.738 -0.016 0.000 1.215 5 Q HN 0.400 nan 8.270 nan 0.000 0.437 6 K N 3.259 123.641 120.400 -0.030 0.000 2.416 6 K HA 0.054 4.372 4.320 -0.004 0.000 0.283 6 K C 0.145 176.740 176.600 -0.009 0.000 1.037 6 K CA -0.180 56.079 56.287 -0.047 0.000 0.995 6 K CB 1.072 33.464 32.500 -0.179 0.000 0.938 6 K HN 0.511 nan 8.250 nan 0.000 0.475 7 V N 2.367 122.290 119.914 0.015 0.000 2.326 7 V HA -0.117 4.000 4.120 -0.004 0.000 0.238 7 V C 0.747 176.872 176.094 0.052 0.000 1.038 7 V CA 1.284 63.590 62.300 0.010 0.000 1.032 7 V CB -0.200 31.604 31.823 -0.031 0.000 0.675 7 V HN 0.937 nan 8.190 nan 0.000 0.467 8 E N -0.366 119.895 120.200 0.103 0.000 2.437 8 E HA 0.348 4.695 4.350 -0.004 0.000 0.280 8 E C -1.153 175.584 176.600 0.228 0.000 1.044 8 E CA -0.907 55.582 56.400 0.147 0.000 0.826 8 E CB 2.047 31.794 29.700 0.078 0.000 1.358 8 E HN 0.122 nan 8.360 nan 0.000 0.459 9 K N 1.368 121.863 120.400 0.159 0.000 2.249 9 K HA 0.312 4.630 4.320 -0.004 0.000 0.280 9 K C 0.735 177.300 176.600 -0.059 0.000 1.033 9 K CA -0.218 56.027 56.287 -0.070 0.000 0.946 9 K CB 0.648 33.044 32.500 -0.173 0.000 1.005 9 K HN 0.671 nan 8.250 nan 0.000 0.469 10 I N -0.384 120.124 120.570 -0.103 0.000 4.323 10 I HA 0.444 4.611 4.170 -0.004 0.000 0.328 10 I C 0.486 176.558 176.117 -0.075 0.000 1.310 10 I CA -0.238 61.038 61.300 -0.041 0.000 1.186 10 I CB 0.980 38.996 38.000 0.027 0.000 1.130 10 I HN 0.706 nan 8.210 nan 0.000 0.411 11 G N 1.058 109.778 108.800 -0.133 0.000 2.324 11 G HA2 0.189 4.147 3.960 -0.004 0.000 0.293 11 G HA3 0.189 4.147 3.960 -0.004 0.000 0.293 11 G C -0.732 174.074 174.900 -0.157 0.000 1.297 11 G CA -0.002 45.024 45.100 -0.123 0.000 0.853 11 G HN 0.096 nan 8.290 nan 0.000 0.535 12 E N -1.271 118.852 120.200 -0.129 0.000 2.633 12 E HA 0.289 4.637 4.350 -0.004 0.000 0.222 12 E C 1.244 177.773 176.600 -0.117 0.000 0.899 12 E CA 0.410 56.733 56.400 -0.128 0.000 1.292 12 E CB 0.576 30.216 29.700 -0.100 0.000 1.257 12 E HN 1.046 nan 8.360 nan 0.000 0.626 13 G N 1.975 110.710 108.800 -0.108 0.000 2.134 13 G HA2 0.030 3.988 3.960 -0.004 0.000 0.253 13 G HA3 0.030 3.988 3.960 -0.004 0.000 0.253 13 G C 0.316 175.159 174.900 -0.095 0.000 0.960 13 G CA 1.107 46.151 45.100 -0.093 0.000 0.922 13 G HN 0.234 nan 8.290 nan 0.000 0.394 14 T N 0.702 115.227 114.554 -0.049 0.000 0.635 14 T HA -0.287 4.061 4.350 -0.004 0.000 0.774 14 T C 0.372 175.088 174.700 0.027 0.000 0.992 14 T CA 1.443 63.550 62.100 0.011 0.000 4.076 14 T CB -1.343 67.556 68.868 0.052 0.000 2.303 14 T HN 1.843 nan 8.240 nan 0.000 0.398 15 Y N 1.551 121.840 120.300 -0.018 0.000 2.397 15 Y HA 0.442 4.989 4.550 -0.004 0.000 0.335 15 Y C 0.952 176.847 175.900 -0.009 0.000 1.213 15 Y CA -0.016 58.078 58.100 -0.010 0.000 1.391 15 Y CB -0.152 38.309 38.460 0.003 0.000 1.293 15 Y HN 1.946 nan 8.280 nan 0.000 0.557 16 G N 1.274 110.039 108.800 -0.059 0.000 2.915 16 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.337 16 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.337 16 G C -1.224 173.576 174.900 -0.167 0.000 1.477 16 G CA -0.484 44.535 45.100 -0.134 0.000 0.916 16 G HN 1.127 nan 8.290 nan 0.000 0.550 17 V N -0.368 119.462 119.914 -0.140 0.000 2.547 17 V HA 0.637 4.755 4.120 -0.004 0.000 0.299 17 V C 0.683 176.657 176.094 -0.200 0.000 1.040 17 V CA -0.808 61.377 62.300 -0.192 0.000 0.913 17 V CB 1.720 33.411 31.823 -0.220 0.000 0.992 17 V HN 0.931 nan 8.190 nan 0.000 0.449 18 V N 4.111 123.878 119.914 -0.245 0.000 2.398 18 V HA 0.465 4.583 4.120 -0.004 0.000 0.286 18 V C -0.874 175.082 176.094 -0.231 0.000 1.026 18 V CA -0.578 61.632 62.300 -0.150 0.000 0.868 18 V CB 1.004 32.760 31.823 -0.110 0.000 0.982 18 V HN 0.729 nan 8.190 nan 0.000 0.443 19 Y N 2.537 122.862 120.300 0.042 0.000 2.487 19 Y HA 0.484 5.032 4.550 -0.003 0.000 0.337 19 Y C 0.386 176.319 175.900 0.055 0.000 1.076 19 Y CA -0.741 57.387 58.100 0.046 0.000 1.115 19 Y CB 1.701 40.193 38.460 0.055 0.000 1.235 19 Y HN 0.472 nan 8.280 nan 0.000 0.468 20 K N 2.019 122.544 120.400 0.209 0.000 2.227 20 K HA 0.765 5.083 4.320 -0.004 0.000 0.280 20 K C -1.145 175.484 176.600 0.048 0.000 1.041 20 K CA -0.250 56.089 56.287 0.086 0.000 0.905 20 K CB 0.491 32.979 32.500 -0.020 0.000 1.068 20 K HN 0.795 nan 8.250 nan 0.000 0.470 21 A N 3.852 126.678 122.820 0.010 0.000 2.479 21 A HA 0.619 4.937 4.320 -0.004 0.000 0.296 21 A C -1.332 176.273 177.584 0.035 0.000 1.121 21 A CA -0.952 51.105 52.037 0.032 0.000 0.743 21 A CB 1.414 20.445 19.000 0.051 0.000 1.323 21 A HN 0.853 nan 8.150 nan 0.000 0.415 22 R N 1.462 122.009 120.500 0.078 0.000 2.437 22 R HA 0.332 4.669 4.340 -0.004 0.000 0.310 22 R C -0.775 175.594 176.300 0.116 0.000 0.955 22 R CA -0.516 55.623 56.100 0.065 0.000 0.851 22 R CB 0.982 31.271 30.300 -0.018 0.000 1.161 22 R HN 0.749 nan 8.270 nan 0.000 0.446 23 N N 3.698 122.451 118.700 0.088 0.000 2.452 23 N HA -0.020 4.718 4.740 -0.004 0.000 0.266 23 N C -0.078 175.314 175.510 -0.196 0.000 1.209 23 N CA 0.381 53.290 53.050 -0.236 0.000 0.929 23 N CB 0.962 39.339 38.487 -0.183 0.000 1.063 23 N HN 0.689 nan 8.380 nan 0.000 0.472 24 K N 3.259 123.507 120.400 -0.254 0.000 2.217 24 K HA -0.018 4.300 4.320 -0.004 0.000 0.202 24 K C 1.415 177.932 176.600 -0.137 0.000 1.051 24 K CA 0.878 57.071 56.287 -0.157 0.000 0.952 24 K CB 0.312 32.724 32.500 -0.146 0.000 0.736 24 K HN 0.550 nan 8.250 nan 0.000 0.453 25 L N 0.028 121.147 121.223 -0.173 0.000 2.253 25 L HA -0.053 4.285 4.340 -0.004 0.000 0.205 25 L C 2.550 179.362 176.870 -0.097 0.000 1.078 25 L CA 1.124 55.888 54.840 -0.127 0.000 0.805 25 L CB -0.295 41.680 42.059 -0.140 0.000 0.963 25 L HN 0.217 nan 8.230 nan 0.000 0.459 26 T N -4.187 110.306 114.554 -0.103 0.000 3.044 26 T HA 0.199 4.547 4.350 -0.004 0.000 0.255 26 T C 1.543 176.218 174.700 -0.041 0.000 1.073 26 T CA 0.690 62.753 62.100 -0.061 0.000 1.125 26 T CB 0.601 69.440 68.868 -0.048 0.000 0.908 26 T HN 0.401 nan 8.240 nan 0.000 0.480 27 G N 1.225 109.996 108.800 -0.049 0.000 2.175 27 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.244 27 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.244 27 G C -0.154 174.739 174.900 -0.011 0.000 0.982 27 G CA 0.196 45.277 45.100 -0.031 0.000 0.641 27 G HN 0.863 nan 8.290 nan 0.000 0.527 28 E N 0.723 120.928 120.200 0.007 0.000 2.344 28 E HA 0.403 4.750 4.350 -0.004 0.000 0.270 28 E C 0.588 177.216 176.600 0.048 0.000 1.021 28 E CA -0.348 56.077 56.400 0.042 0.000 0.887 28 E CB 0.699 30.443 29.700 0.072 0.000 0.997 28 E HN 0.267 nan 8.360 nan 0.000 0.429 29 V N 5.477 125.399 119.914 0.014 0.000 2.461 29 V HA 0.294 4.412 4.120 -0.004 0.000 0.275 29 V C 0.434 176.546 176.094 0.030 0.000 1.047 29 V CA -0.435 61.822 62.300 -0.072 0.000 0.955 29 V CB 0.497 32.160 31.823 -0.268 0.000 0.988 29 V HN 0.533 nan 8.190 nan 0.000 0.471 30 V N 1.418 121.357 119.914 0.042 0.000 3.141 30 V HA 1.050 5.168 4.120 -0.004 0.000 0.312 30 V C -0.152 176.037 176.094 0.159 0.000 1.157 30 V CA -0.951 61.432 62.300 0.139 0.000 1.041 30 V CB 2.019 33.902 31.823 0.101 0.000 1.071 30 V HN 1.151 nan 8.190 nan 0.000 0.441 31 A N 2.488 125.450 122.820 0.237 0.000 2.303 31 A HA 0.859 5.177 4.320 -0.004 0.000 0.320 31 A C -0.744 176.980 177.584 0.234 0.000 1.192 31 A CA -0.660 51.526 52.037 0.248 0.000 0.821 31 A CB 0.751 19.899 19.000 0.246 0.000 1.188 31 A HN 0.951 nan 8.150 nan 0.000 0.492 32 L N 2.718 124.061 121.223 0.200 0.000 2.287 32 L HA 0.417 4.755 4.340 -0.004 0.000 0.287 32 L C 0.244 177.264 176.870 0.251 0.000 1.022 32 L CA -0.445 54.522 54.840 0.211 0.000 0.814 32 L CB 1.610 43.789 42.059 0.200 0.000 1.217 32 L HN 0.649 nan 8.230 nan 0.000 0.420 33 K N 4.470 125.023 120.400 0.254 0.000 2.248 33 K HA 0.261 4.579 4.320 -0.004 0.000 0.281 33 K C -0.505 176.115 176.600 0.035 0.000 1.054 33 K CA -0.513 55.851 56.287 0.127 0.000 0.903 33 K CB 1.303 33.916 32.500 0.188 0.000 1.077 33 K HN 0.363 nan 8.250 nan 0.000 0.474 34 K N 5.167 125.539 120.400 -0.047 0.000 2.323 34 K HA 0.325 4.643 4.320 -0.004 0.000 0.259 34 K C -1.111 175.395 176.600 -0.156 0.000 0.947 34 K CA -0.657 55.478 56.287 -0.253 0.000 0.819 34 K CB 0.812 33.170 32.500 -0.236 0.000 1.109 34 K HN 0.393 nan 8.250 nan 0.000 0.429 35 I N 3.052 123.526 120.570 -0.161 0.000 2.474 35 I HA 0.458 4.626 4.170 -0.004 0.000 0.294 35 I C 0.316 176.395 176.117 -0.064 0.000 1.005 35 I CA -0.708 60.569 61.300 -0.037 0.000 1.113 35 I CB 1.781 39.828 38.000 0.078 0.000 1.289 35 I HN 0.526 nan 8.210 nan 0.000 0.436 36 R N 5.746 126.233 120.500 -0.022 0.000 2.596 36 R HA 0.963 5.301 4.340 -0.004 0.000 0.267 36 R C -1.514 174.786 176.300 0.000 0.000 1.026 36 R CA -0.690 55.401 56.100 -0.015 0.000 1.087 36 R CB 1.266 31.566 30.300 -0.001 0.000 1.132 36 R HN 0.732 nan 8.270 nan 0.000 0.531 37 L N -0.684 120.540 121.223 0.001 0.000 2.830 37 L HA 0.293 4.631 4.340 -0.004 0.000 0.259 37 L C -0.380 176.492 176.870 0.003 0.000 0.926 37 L CA -0.950 53.892 54.840 0.003 0.000 0.993 37 L CB 1.610 43.670 42.059 0.002 0.000 1.589 37 L HN 0.886 nan 8.230 nan 0.000 0.460 38 D N 1.163 121.566 120.400 0.004 0.000 4.016 38 D HA -0.418 4.219 4.640 -0.004 0.000 0.232 38 D C 0.968 177.273 176.300 0.007 0.000 0.707 38 D CA 2.960 56.963 54.000 0.006 0.000 0.860 38 D CB -1.136 39.669 40.800 0.008 0.000 0.390 38 D HN 1.584 nan 8.370 nan 0.000 0.314 39 T N -2.689 111.871 114.554 0.010 0.000 8.581 39 T HA -0.231 4.117 4.350 -0.004 0.000 0.314 39 T C -0.991 173.716 174.700 0.012 0.000 2.045 39 T CA 1.746 63.853 62.100 0.012 0.000 3.453 39 T CB -1.620 67.257 68.868 0.014 0.000 1.498 39 T HN 1.126 nan 8.240 nan 0.000 0.483 40 E N 1.487 121.693 120.200 0.010 0.000 2.759 40 E HA 0.525 4.872 4.350 -0.004 0.000 0.318 40 E C 0.280 176.885 176.600 0.007 0.000 1.093 40 E CA 0.527 56.932 56.400 0.008 0.000 0.762 40 E CB 0.832 30.537 29.700 0.007 0.000 1.543 40 E HN 0.564 nan 8.360 nan 0.000 0.381 41 T N 0.563 115.121 114.554 0.007 0.000 2.589 41 T HA 0.378 4.726 4.350 -0.004 0.000 0.178 41 T C 0.041 174.746 174.700 0.008 0.000 0.708 41 T CA -0.407 61.698 62.100 0.007 0.000 1.734 41 T CB -0.081 68.791 68.868 0.006 0.000 2.792 41 T HN 0.245 nan 8.240 nan 0.000 0.406 42 E N 1.634 121.837 120.200 0.006 0.000 2.267 42 E HA 0.504 4.852 4.350 -0.004 0.000 0.241 42 E C 0.412 177.016 176.600 0.005 0.000 0.950 42 E CA -0.359 56.045 56.400 0.005 0.000 0.776 42 E CB 0.611 30.314 29.700 0.005 0.000 1.207 42 E HN 0.901 nan 8.360 nan 0.000 0.436 43 G N 1.140 109.945 108.800 0.007 0.000 2.641 43 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.254 43 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.254 43 G C 0.047 174.954 174.900 0.011 0.000 1.315 43 G CA -0.539 44.567 45.100 0.011 0.000 0.907 43 G HN 0.376 nan 8.290 nan 0.000 0.572 44 V N 3.055 122.981 119.914 0.019 0.000 2.450 44 V HA 0.285 4.403 4.120 -0.004 0.000 0.281 44 V C -1.210 174.875 176.094 -0.015 0.000 1.019 44 V CA -0.112 62.198 62.300 0.018 0.000 1.062 44 V CB 0.642 32.492 31.823 0.044 0.000 0.979 44 V HN 0.628 nan 8.190 nan 0.000 0.477 45 P HA 0.050 nan 4.420 nan 0.000 0.265 45 P C 1.028 178.255 177.300 -0.122 0.000 1.193 45 P CA 0.150 63.203 63.100 -0.078 0.000 0.765 45 P CB 0.551 32.188 31.700 -0.104 0.000 0.823 46 S N 1.237 116.881 115.700 -0.093 0.000 2.420 46 S HA -0.219 4.249 4.470 -0.004 0.000 0.237 46 S C 1.621 176.136 174.600 -0.143 0.000 1.023 46 S CA 1.945 60.093 58.200 -0.087 0.000 0.991 46 S CB -1.648 61.522 63.200 -0.049 0.000 0.792 46 S HN 0.620 nan 8.310 nan 0.000 0.488 47 T N 0.564 114.978 114.554 -0.234 0.000 2.812 47 T HA 0.220 4.568 4.350 -0.004 0.000 0.264 47 T C 2.057 176.409 174.700 -0.580 0.000 1.042 47 T CA 0.929 62.814 62.100 -0.358 0.000 1.140 47 T CB -0.894 67.737 68.868 -0.395 0.000 0.870 47 T HN 0.551 nan 8.240 nan 0.000 0.445 48 A N 1.882 124.240 122.820 -0.770 0.000 1.845 48 A HA 0.098 4.416 4.320 -0.004 0.000 0.215 48 A C 2.399 179.885 177.584 -0.164 0.000 1.195 48 A CA 1.368 53.096 52.037 -0.516 0.000 0.616 48 A CB -1.063 17.781 19.000 -0.260 0.000 0.832 48 A HN 0.512 nan 8.150 nan 0.000 0.443 49 I N -0.753 119.739 120.570 -0.129 0.000 2.113 49 I HA -0.392 3.776 4.170 -0.004 0.000 0.242 49 I C 2.895 178.982 176.117 -0.049 0.000 1.057 49 I CA 1.975 63.235 61.300 -0.067 0.000 1.314 49 I CB -0.315 37.652 38.000 -0.055 0.000 1.022 49 I HN 0.344 nan 8.210 nan 0.000 0.408 50 R N 0.059 120.523 120.500 -0.060 0.000 2.066 50 R HA -0.214 4.123 4.340 -0.004 0.000 0.232 50 R C 2.275 178.591 176.300 0.026 0.000 1.131 50 R CA 1.778 57.867 56.100 -0.018 0.000 0.955 50 R CB -0.347 29.942 30.300 -0.019 0.000 0.851 50 R HN 0.444 nan 8.270 nan 0.000 0.432 51 E N 0.983 121.210 120.200 0.046 0.000 2.058 51 E HA -0.206 4.142 4.350 -0.004 0.000 0.194 51 E C 1.925 178.580 176.600 0.092 0.000 0.997 51 E CA 1.385 57.876 56.400 0.153 0.000 0.801 51 E CB -0.080 29.800 29.700 0.300 0.000 0.746 51 E HN 0.260 nan 8.360 nan 0.000 0.450 52 I N 1.217 121.823 120.570 0.060 0.000 2.099 52 I HA -0.316 3.851 4.170 -0.004 0.000 0.239 52 I C 2.746 178.849 176.117 -0.023 0.000 1.066 52 I CA 1.533 62.839 61.300 0.009 0.000 1.324 52 I CB -0.615 37.377 38.000 -0.013 0.000 1.037 52 I HN 0.218 nan 8.210 nan 0.000 0.401 53 S N 1.483 117.170 115.700 -0.022 0.000 2.374 53 S HA -0.175 4.293 4.470 -0.004 0.000 0.227 53 S C 1.964 176.547 174.600 -0.029 0.000 1.037 53 S CA 1.285 59.468 58.200 -0.028 0.000 1.024 53 S CB -0.961 62.225 63.200 -0.023 0.000 0.861 53 S HN 0.399 nan 8.310 nan 0.000 0.456 54 L N -0.270 120.942 121.223 -0.020 0.000 2.131 54 L HA 0.140 4.477 4.340 -0.004 0.000 0.206 54 L C 2.409 179.224 176.870 -0.093 0.000 1.087 54 L CA 0.488 55.311 54.840 -0.027 0.000 0.767 54 L CB -0.422 41.656 42.059 0.031 0.000 0.917 54 L HN 0.253 nan 8.230 nan 0.000 0.441 55 L N -0.182 120.965 121.223 -0.128 0.000 2.376 55 L HA -0.085 4.252 4.340 -0.004 0.000 0.219 55 L C 2.333 179.133 176.870 -0.117 0.000 1.133 55 L CA 1.501 56.221 54.840 -0.199 0.000 0.816 55 L CB -0.547 41.424 42.059 -0.146 0.000 0.933 55 L HN 0.106 nan 8.230 nan 0.000 0.449 56 K N -0.672 119.679 120.400 -0.081 0.000 2.062 56 K HA -0.122 4.196 4.320 -0.004 0.000 0.205 56 K C 1.849 178.419 176.600 -0.050 0.000 1.051 56 K CA 1.273 57.522 56.287 -0.064 0.000 0.941 56 K CB 0.018 32.484 32.500 -0.055 0.000 0.719 56 K HN 0.364 nan 8.250 nan 0.000 0.440 57 E N 0.555 120.727 120.200 -0.047 0.000 2.204 57 E HA -0.087 4.261 4.350 -0.004 0.000 0.194 57 E C 0.048 176.627 176.600 -0.034 0.000 0.989 57 E CA 0.537 56.917 56.400 -0.033 0.000 0.824 57 E CB 0.101 29.783 29.700 -0.029 0.000 0.756 57 E HN 0.166 nan 8.360 nan 0.000 0.477 58 L N 2.279 123.473 121.223 -0.047 0.000 2.315 58 L HA 0.190 4.527 4.340 -0.004 0.000 0.278 58 L C -0.087 176.763 176.870 -0.033 0.000 1.088 58 L CA -0.249 54.594 54.840 0.004 0.000 0.899 58 L CB 0.246 42.272 42.059 -0.055 0.000 1.277 58 L HN 0.015 nan 8.230 nan 0.000 0.431 59 N N 2.493 121.182 118.700 -0.018 0.000 2.437 59 N HA 0.282 5.020 4.740 -0.004 0.000 0.259 59 N C -1.301 174.048 175.510 -0.268 0.000 0.983 59 N CA -0.476 52.515 53.050 -0.098 0.000 0.937 59 N CB 0.833 39.286 38.487 -0.056 0.000 1.122 59 N HN 0.516 nan 8.380 nan 0.000 0.499 60 H N 2.857 121.683 119.070 -0.406 0.000 3.085 60 H HA 0.263 4.816 4.556 -0.004 0.000 0.356 60 H C -1.989 173.158 175.328 -0.302 0.000 1.178 60 H CA -1.023 54.691 56.048 -0.557 0.000 1.214 60 H CB 1.900 31.154 29.762 -0.847 0.000 1.881 60 H HN 0.334 nan 8.280 nan 0.000 0.538 61 P HA -0.085 nan 4.420 nan 0.000 0.221 61 P C -0.266 176.936 177.300 -0.164 0.000 1.145 61 P CA 1.201 64.094 63.100 -0.345 0.000 0.795 61 P CB 0.336 31.801 31.700 -0.392 0.000 0.775 62 N N -0.955 117.751 118.700 0.010 0.000 2.234 62 N HA 0.249 4.987 4.740 -0.004 0.000 0.227 62 N C -0.019 175.542 175.510 0.085 0.000 1.151 62 N CA -0.102 53.003 53.050 0.091 0.000 0.865 62 N CB 0.342 38.889 38.487 0.100 0.000 1.066 62 N HN 0.150 nan 8.380 nan 0.000 0.515 63 I N 0.475 121.092 120.570 0.078 0.000 2.465 63 I HA 0.222 4.390 4.170 -0.004 0.000 0.291 63 I C -0.081 176.055 176.117 0.032 0.000 1.014 63 I CA -1.225 60.117 61.300 0.071 0.000 1.093 63 I CB 2.201 40.227 38.000 0.044 0.000 1.267 63 I HN -0.178 nan 8.210 nan 0.000 0.431 64 V N 6.585 126.535 119.914 0.061 0.000 2.814 64 V HA -0.044 4.073 4.120 -0.004 0.000 0.307 64 V C 0.308 176.458 176.094 0.093 0.000 1.089 64 V CA 0.467 62.800 62.300 0.056 0.000 1.212 64 V CB 0.813 32.652 31.823 0.026 0.000 0.912 64 V HN 0.722 nan 8.190 nan 0.000 0.497 65 K N 5.412 125.883 120.400 0.119 0.000 2.248 65 K HA 0.415 4.732 4.320 -0.004 0.000 0.281 65 K C -0.743 175.958 176.600 0.167 0.000 1.054 65 K CA -0.753 55.591 56.287 0.096 0.000 0.903 65 K CB 1.075 33.600 32.500 0.041 0.000 1.077 65 K HN 0.646 nan 8.250 nan 0.000 0.474 66 L N 6.312 127.564 121.223 0.047 0.000 2.313 66 L HA 0.176 4.514 4.340 -0.004 0.000 0.282 66 L C 0.083 176.850 176.870 -0.172 0.000 1.092 66 L CA 0.412 55.121 54.840 -0.219 0.000 0.831 66 L CB 0.610 42.505 42.059 -0.274 0.000 1.159 66 L HN 0.834 nan 8.230 nan 0.000 0.442 67 L N 2.854 123.959 121.223 -0.196 0.000 2.253 67 L HA 0.342 4.679 4.340 -0.004 0.000 0.205 67 L C 0.102 176.919 176.870 -0.090 0.000 1.078 67 L CA 0.309 55.093 54.840 -0.093 0.000 0.805 67 L CB 0.008 42.047 42.059 -0.033 0.000 0.963 67 L HN 0.654 nan 8.230 nan 0.000 0.459 68 D N -1.910 118.404 120.400 -0.143 0.000 2.653 68 D HA 0.380 5.018 4.640 -0.004 0.000 0.258 68 D C -1.530 174.700 176.300 -0.117 0.000 1.252 68 D CA -0.207 53.739 54.000 -0.089 0.000 0.777 68 D CB 2.735 43.525 40.800 -0.018 0.000 1.339 68 D HN -0.343 nan 8.370 nan 0.000 0.422 69 V N 2.500 122.379 119.914 -0.059 0.000 2.482 69 V HA 0.472 4.590 4.120 -0.004 0.000 0.295 69 V C -0.178 175.945 176.094 0.048 0.000 1.026 69 V CA -0.612 61.671 62.300 -0.028 0.000 0.856 69 V CB 1.473 33.258 31.823 -0.064 0.000 1.001 69 V HN 0.431 nan 8.190 nan 0.000 0.424 70 I N 4.434 125.071 120.570 0.111 0.000 2.328 70 I HA 0.378 4.546 4.170 -0.004 0.000 0.287 70 I C 0.304 176.566 176.117 0.242 0.000 1.012 70 I CA -0.313 61.084 61.300 0.160 0.000 1.195 70 I CB 0.899 38.973 38.000 0.123 0.000 1.350 70 I HN 0.726 nan 8.210 nan 0.000 0.464 71 H N 5.993 125.112 119.070 0.081 0.000 2.502 71 H HA 0.237 4.790 4.556 -0.004 0.000 0.268 71 H C -0.125 175.239 175.328 0.059 0.000 1.177 71 H CA -0.477 55.608 56.048 0.062 0.000 0.961 71 H CB 0.402 30.186 29.762 0.037 0.000 1.737 71 H HN 0.589 nan 8.280 nan 0.000 0.569 72 T N -0.127 114.444 114.554 0.028 0.000 2.716 72 T HA -0.121 4.226 4.350 -0.004 0.000 0.335 72 T C 1.445 176.074 174.700 -0.119 0.000 1.081 72 T CA -0.275 61.810 62.100 -0.024 0.000 1.073 72 T CB 1.274 70.176 68.868 0.056 0.000 0.993 72 T HN 0.489 nan 8.240 nan 0.000 0.547 73 E N 0.999 121.148 120.200 -0.084 0.000 2.204 73 E HA -0.150 4.198 4.350 -0.004 0.000 0.194 73 E C 1.516 178.086 176.600 -0.049 0.000 0.989 73 E CA 1.030 57.381 56.400 -0.083 0.000 0.824 73 E CB 0.008 29.679 29.700 -0.049 0.000 0.756 73 E HN 0.671 nan 8.360 nan 0.000 0.477 74 N N -0.392 118.296 118.700 -0.020 0.000 2.591 74 N HA 0.011 4.749 4.740 -0.004 0.000 0.200 74 N C 0.528 176.039 175.510 0.002 0.000 1.040 74 N CA 0.124 53.174 53.050 -0.001 0.000 0.911 74 N CB 0.196 38.693 38.487 0.016 0.000 1.259 74 N HN -0.111 nan 8.380 nan 0.000 0.438 75 K N 0.600 121.013 120.400 0.022 0.000 2.238 75 K HA 0.502 4.820 4.320 -0.004 0.000 0.239 75 K C -1.055 175.540 176.600 -0.009 0.000 0.987 75 K CA -0.784 55.489 56.287 -0.022 0.000 0.857 75 K CB 2.241 34.733 32.500 -0.013 0.000 1.154 75 K HN 0.038 nan 8.250 nan 0.000 0.439 76 L N 1.413 122.576 121.223 -0.100 0.000 2.404 76 L HA 0.382 4.719 4.340 -0.004 0.000 0.272 76 L C -1.803 175.007 176.870 -0.101 0.000 0.980 76 L CA -0.447 54.400 54.840 0.012 0.000 0.836 76 L CB 0.908 43.020 42.059 0.088 0.000 1.238 76 L HN 0.447 nan 8.230 nan 0.000 0.408 77 Y N 5.118 125.451 120.300 0.054 0.000 2.342 77 Y HA 0.605 5.154 4.550 -0.003 0.000 0.334 77 Y C -0.284 175.599 175.900 -0.028 0.000 1.067 77 Y CA -0.533 57.573 58.100 0.010 0.000 1.128 77 Y CB 1.683 40.121 38.460 -0.037 0.000 1.200 77 Y HN 0.391 nan 8.280 nan 0.000 0.464 78 L N 4.746 126.020 121.223 0.086 0.000 2.305 78 L HA 0.525 4.862 4.340 -0.004 0.000 0.284 78 L C -0.960 175.796 176.870 -0.189 0.000 1.013 78 L CA -1.066 53.713 54.840 -0.102 0.000 0.819 78 L CB 1.295 43.307 42.059 -0.078 0.000 1.227 78 L HN 0.319 nan 8.230 nan 0.000 0.417 79 V N 3.872 123.586 119.914 -0.333 0.000 2.350 79 V HA 0.424 4.542 4.120 -0.004 0.000 0.276 79 V C -0.281 175.590 176.094 -0.373 0.000 1.028 79 V CA -0.232 61.897 62.300 -0.284 0.000 0.860 79 V CB 1.059 32.726 31.823 -0.260 0.000 0.990 79 V HN 0.407 nan 8.190 nan 0.000 0.453 80 F N 2.086 122.027 119.950 -0.016 0.000 2.556 80 F HA 0.476 5.001 4.527 -0.003 0.000 0.327 80 F C 0.774 176.596 175.800 0.037 0.000 1.059 80 F CA -1.027 56.979 58.000 0.010 0.000 0.953 80 F CB 1.478 40.486 39.000 0.014 0.000 1.227 80 F HN 0.624 nan 8.300 nan 0.000 0.478 81 E N 1.031 121.389 120.200 0.263 0.000 2.437 81 E HA 0.024 4.372 4.350 -0.004 0.000 0.263 81 E C -1.172 175.549 176.600 0.202 0.000 1.030 81 E CA -0.277 56.237 56.400 0.190 0.000 0.934 81 E CB 0.672 30.447 29.700 0.125 0.000 0.943 81 E HN 0.474 nan 8.360 nan 0.000 0.444 82 F N 3.247 123.209 119.950 0.020 0.000 2.411 82 F HA 0.387 4.912 4.527 -0.004 0.000 0.350 82 F C -1.353 174.385 175.800 -0.104 0.000 1.114 82 F CA -0.818 57.152 58.000 -0.051 0.000 1.135 82 F CB 0.530 39.477 39.000 -0.089 0.000 1.120 82 F HN 0.371 nan 8.300 nan 0.000 0.495 83 L N 6.088 126.820 121.223 -0.818 0.000 2.330 83 L HA 0.354 4.692 4.340 -0.004 0.000 0.271 83 L C 0.487 176.702 176.870 -1.093 0.000 1.013 83 L CA -0.464 53.969 54.840 -0.679 0.000 0.816 83 L CB 1.598 43.479 42.059 -0.297 0.000 1.287 83 L HN 0.644 nan 8.230 nan 0.000 0.435 84 H N -0.466 118.217 119.070 -0.644 0.000 2.448 84 H HA 0.101 4.655 4.556 -0.004 0.000 0.292 84 H C -0.135 175.045 175.328 -0.247 0.000 1.035 84 H CA 0.582 56.370 56.048 -0.434 0.000 1.349 84 H CB 0.216 29.905 29.762 -0.122 0.000 1.425 84 H HN 0.568 nan 8.280 nan 0.000 0.539 85 Q N 0.331 120.066 119.800 -0.109 0.000 2.633 85 Q HA 0.216 4.553 4.340 -0.004 0.000 0.289 85 Q C -1.738 174.191 176.000 -0.119 0.000 0.940 85 Q CA -1.067 54.687 55.803 -0.083 0.000 0.785 85 Q CB 1.714 30.454 28.738 0.003 0.000 1.467 85 Q HN 0.182 nan 8.270 nan 0.000 0.401 86 D N 0.565 120.914 120.400 -0.085 0.000 2.354 86 D HA 0.170 4.808 4.640 -0.004 0.000 0.247 86 D C 0.697 176.964 176.300 -0.054 0.000 1.138 86 D CA -0.762 53.180 54.000 -0.096 0.000 0.958 86 D CB 0.973 41.725 40.800 -0.081 0.000 1.144 86 D HN 0.505 nan 8.370 nan 0.000 0.458 87 L N 0.801 121.974 121.223 -0.083 0.000 2.083 87 L HA -0.053 4.285 4.340 -0.004 0.000 0.209 87 L C 1.908 178.852 176.870 0.124 0.000 1.083 87 L CA 1.696 56.525 54.840 -0.018 0.000 0.752 87 L CB -0.689 41.316 42.059 -0.091 0.000 0.899 87 L HN 0.614 nan 8.230 nan 0.000 0.433 88 K N -0.967 119.473 120.400 0.067 0.000 2.585 88 K HA -0.158 4.160 4.320 -0.004 0.000 0.194 88 K C 1.826 178.487 176.600 0.101 0.000 1.037 88 K CA 0.603 56.943 56.287 0.089 0.000 0.964 88 K CB 0.079 32.618 32.500 0.065 0.000 0.787 88 K HN 0.198 nan 8.250 nan 0.000 0.488 89 K N -0.531 119.952 120.400 0.138 0.000 2.344 89 K HA 0.012 4.330 4.320 -0.004 0.000 0.200 89 K C 0.744 177.420 176.600 0.126 0.000 1.132 89 K CA 0.293 56.648 56.287 0.113 0.000 0.935 89 K CB 0.039 32.589 32.500 0.083 0.000 1.089 89 K HN -0.001 nan 8.250 nan 0.000 0.496 90 F N 1.171 121.132 119.950 0.018 0.000 2.766 90 F HA -0.538 3.987 4.527 -0.004 0.000 0.232 90 F C 1.992 177.829 175.800 0.063 0.000 1.449 90 F CA 2.874 60.894 58.000 0.033 0.000 1.899 90 F CB -1.134 37.878 39.000 0.021 0.000 0.502 90 F HN 0.009 nan 8.300 nan 0.000 0.307 91 M N -0.422 119.220 119.600 0.070 0.000 2.143 91 M HA -0.278 4.200 4.480 -0.004 0.000 0.258 91 M C 1.550 177.807 176.300 -0.072 0.000 1.071 91 M CA 2.217 57.505 55.300 -0.021 0.000 1.088 91 M CB -0.656 32.002 32.600 0.098 0.000 1.360 91 M HN 0.385 nan 8.290 nan 0.000 0.404 92 D N 0.305 120.692 120.400 -0.022 0.000 2.097 92 D HA -0.066 4.572 4.640 -0.004 0.000 0.197 92 D C 2.006 178.272 176.300 -0.056 0.000 0.984 92 D CA 1.624 55.612 54.000 -0.020 0.000 0.826 92 D CB -0.281 40.529 40.800 0.017 0.000 0.973 92 D HN 0.346 nan 8.370 nan 0.000 0.460 93 A N 0.466 123.241 122.820 -0.076 0.000 1.986 93 A HA -0.150 4.168 4.320 -0.004 0.000 0.220 93 A C 2.084 179.603 177.584 -0.107 0.000 1.171 93 A CA 1.599 53.591 52.037 -0.075 0.000 0.640 93 A CB -0.299 18.667 19.000 -0.057 0.000 0.811 93 A HN 0.162 nan 8.150 nan 0.000 0.451 94 S N -0.491 115.090 115.700 -0.198 0.000 2.614 94 S HA 0.433 4.900 4.470 -0.004 0.000 0.230 94 S C 1.648 176.178 174.600 -0.116 0.000 0.952 94 S CA 0.302 58.398 58.200 -0.173 0.000 0.949 94 S CB 0.146 63.176 63.200 -0.284 0.000 0.786 94 S HN 0.743 nan 8.310 nan 0.000 0.478 95 A N 1.609 124.378 122.820 -0.085 0.000 1.948 95 A HA -0.059 4.259 4.320 -0.004 0.000 0.220 95 A C 1.794 179.344 177.584 -0.058 0.000 1.177 95 A CA 1.361 53.362 52.037 -0.061 0.000 0.636 95 A CB -0.377 18.598 19.000 -0.041 0.000 0.815 95 A HN 0.553 nan 8.150 nan 0.000 0.449 96 L N -1.629 119.560 121.223 -0.058 0.000 2.500 96 L HA 0.019 4.357 4.340 -0.004 0.000 0.219 96 L C 2.683 179.514 176.870 -0.064 0.000 1.057 96 L CA 1.155 55.963 54.840 -0.053 0.000 0.854 96 L CB -0.485 41.549 42.059 -0.041 0.000 1.078 96 L HN 0.538 nan 8.230 nan 0.000 0.480 97 T N -2.349 112.157 114.554 -0.080 0.000 2.937 97 T HA 0.339 4.687 4.350 -0.004 0.000 0.260 97 T C 1.113 175.744 174.700 -0.116 0.000 1.051 97 T CA 0.570 62.607 62.100 -0.105 0.000 1.141 97 T CB 0.084 68.868 68.868 -0.139 0.000 0.879 97 T HN 0.429 nan 8.240 nan 0.000 0.459 98 G N 0.869 109.602 108.800 -0.111 0.000 2.712 98 G HA2 0.016 3.974 3.960 -0.004 0.000 0.683 98 G HA3 0.016 3.974 3.960 -0.004 0.000 0.683 98 G C -0.922 173.925 174.900 -0.089 0.000 1.320 98 G CA -0.541 44.507 45.100 -0.088 0.000 0.847 98 G HN 0.672 nan 8.290 nan 0.000 0.553 99 I N 1.526 122.087 120.570 -0.014 0.000 2.362 99 I HA 0.353 4.521 4.170 -0.004 0.000 0.289 99 I C -2.048 174.106 176.117 0.063 0.000 0.994 99 I CA -2.094 59.251 61.300 0.075 0.000 1.158 99 I CB 2.220 40.336 38.000 0.193 0.000 1.315 99 I HN 0.228 nan 8.210 nan 0.000 0.451 100 P HA 0.053 nan 4.420 nan 0.000 0.264 100 P C 1.010 178.336 177.300 0.042 0.000 1.193 100 P CA -0.039 63.075 63.100 0.023 0.000 0.763 100 P CB 0.816 32.526 31.700 0.016 0.000 0.810 101 L N 6.245 127.491 121.223 0.038 0.000 1.991 101 L HA -0.208 4.130 4.340 -0.004 0.000 0.221 101 L C -0.556 176.331 176.870 0.028 0.000 1.079 101 L CA 2.484 57.362 54.840 0.063 0.000 0.778 101 L CB -1.508 40.582 42.059 0.051 0.000 0.893 101 L HN 0.427 nan 8.230 nan 0.000 0.437 102 P HA -0.275 nan 4.420 nan 0.000 0.222 102 P C 1.667 178.930 177.300 -0.061 0.000 1.157 102 P CA 1.735 64.800 63.100 -0.058 0.000 0.905 102 P CB -0.163 31.505 31.700 -0.053 0.000 0.792 103 L N -0.821 120.367 121.223 -0.059 0.000 2.027 103 L HA -0.069 4.269 4.340 -0.004 0.000 0.206 103 L C 2.577 179.369 176.870 -0.129 0.000 1.074 103 L CA 1.455 56.190 54.840 -0.177 0.000 0.745 103 L CB -1.419 40.556 42.059 -0.139 0.000 0.898 103 L HN -0.147 nan 8.230 nan 0.000 0.433 104 I N -0.504 120.112 120.570 0.077 0.000 2.151 104 I HA -0.396 3.771 4.170 -0.004 0.000 0.243 104 I C 2.567 178.847 176.117 0.271 0.000 1.080 104 I CA 1.626 63.070 61.300 0.241 0.000 1.339 104 I CB -0.447 37.746 38.000 0.322 0.000 1.039 104 I HN 0.318 nan 8.210 nan 0.000 0.409 105 K N 0.298 120.818 120.400 0.200 0.000 2.026 105 K HA -0.211 4.107 4.320 -0.004 0.000 0.208 105 K C 2.418 179.173 176.600 0.257 0.000 1.048 105 K CA 1.832 58.225 56.287 0.177 0.000 0.929 105 K CB -0.113 32.302 32.500 -0.142 0.000 0.713 105 K HN 0.141 nan 8.250 nan 0.000 0.439 106 S N -0.436 115.324 115.700 0.100 0.000 2.356 106 S HA -0.150 4.318 4.470 -0.004 0.000 0.223 106 S C 1.898 176.648 174.600 0.250 0.000 1.032 106 S CA 1.068 59.336 58.200 0.114 0.000 1.005 106 S CB -0.325 62.846 63.200 -0.049 0.000 0.867 106 S HN 0.318 nan 8.310 nan 0.000 0.449 107 Y N 1.161 121.539 120.300 0.130 0.000 2.207 107 Y HA -0.022 4.526 4.550 -0.004 0.000 0.287 107 Y C 2.227 178.180 175.900 0.088 0.000 1.156 107 Y CA 0.434 58.581 58.100 0.079 0.000 1.182 107 Y CB -1.122 37.375 38.460 0.062 0.000 0.979 107 Y HN 0.274 nan 8.280 nan 0.000 0.521 108 L N -0.954 120.462 121.223 0.322 0.000 1.994 108 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 108 L C 2.290 179.254 176.870 0.155 0.000 1.071 108 L CA 1.497 56.471 54.840 0.223 0.000 0.745 108 L CB -1.320 40.861 42.059 0.203 0.000 0.892 108 L HN 0.136 nan 8.230 nan 0.000 0.431 109 F N 0.511 120.449 119.950 -0.019 0.000 2.063 109 F HA -0.352 4.173 4.527 -0.004 0.000 0.298 109 F C 2.546 178.209 175.800 -0.229 0.000 1.109 109 F CA 2.358 60.078 58.000 -0.467 0.000 1.212 109 F CB -0.599 38.180 39.000 -0.369 0.000 0.973 109 F HN 0.287 nan 8.300 nan 0.000 0.480 110 Q N -0.087 119.673 119.800 -0.068 0.000 2.084 110 Q HA -0.206 4.132 4.340 -0.004 0.000 0.202 110 Q C 2.393 178.308 176.000 -0.142 0.000 0.978 110 Q CA 1.940 57.665 55.803 -0.129 0.000 0.844 110 Q CB -0.466 28.292 28.738 0.033 0.000 0.898 110 Q HN 0.473 nan 8.270 nan 0.000 0.426 111 L N 0.305 121.473 121.223 -0.091 0.000 2.083 111 L HA -0.196 4.141 4.340 -0.004 0.000 0.209 111 L C 2.282 179.061 176.870 -0.151 0.000 1.083 111 L CA 0.828 55.602 54.840 -0.109 0.000 0.752 111 L CB -0.284 41.729 42.059 -0.077 0.000 0.899 111 L HN 0.231 nan 8.230 nan 0.000 0.433 112 L N -1.089 120.022 121.223 -0.186 0.000 2.044 112 L HA -0.213 4.124 4.340 -0.004 0.000 0.205 112 L C 2.709 179.425 176.870 -0.258 0.000 1.075 112 L CA 1.203 55.916 54.840 -0.211 0.000 0.747 112 L CB -0.448 41.475 42.059 -0.225 0.000 0.903 112 L HN 0.282 nan 8.230 nan 0.000 0.435 113 Q N -0.305 119.273 119.800 -0.369 0.000 2.096 113 Q HA -0.237 4.101 4.340 -0.004 0.000 0.208 113 Q C 2.195 178.068 176.000 -0.211 0.000 0.993 113 Q CA 1.809 57.440 55.803 -0.287 0.000 0.862 113 Q CB -0.520 28.015 28.738 -0.337 0.000 0.915 113 Q HN 0.647 nan 8.270 nan 0.000 0.416 114 G N 0.665 109.343 108.800 -0.203 0.000 2.418 114 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.217 114 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.217 114 G C 1.318 176.087 174.900 -0.219 0.000 1.158 114 G CA 0.661 45.588 45.100 -0.289 0.000 0.771 114 G HN 0.252 nan 8.290 nan 0.000 0.545 115 L N 1.075 122.178 121.223 -0.200 0.000 2.217 115 L HA 0.335 4.673 4.340 -0.004 0.000 0.211 115 L C 2.938 179.596 176.870 -0.353 0.000 1.107 115 L CA 1.659 56.342 54.840 -0.262 0.000 0.783 115 L CB -0.422 41.471 42.059 -0.276 0.000 0.919 115 L HN 0.217 nan 8.230 nan 0.000 0.442 116 A N -1.397 121.297 122.820 -0.210 0.000 2.014 116 A HA -0.186 4.132 4.320 -0.004 0.000 0.218 116 A C 2.168 179.753 177.584 0.002 0.000 1.163 116 A CA 1.350 53.323 52.037 -0.106 0.000 0.652 116 A CB -0.904 18.062 19.000 -0.056 0.000 0.808 116 A HN 0.473 nan 8.150 nan 0.000 0.449 117 F N 0.025 119.870 119.950 -0.175 0.000 2.128 117 F HA -0.185 4.340 4.527 -0.004 0.000 0.295 117 F C 2.523 178.381 175.800 0.097 0.000 1.100 117 F CA 1.532 59.484 58.000 -0.078 0.000 1.260 117 F CB -0.489 38.241 39.000 -0.450 0.000 1.009 117 F HN 0.299 nan 8.300 nan 0.000 0.476 118 C N 0.154 119.568 119.300 0.190 0.000 2.393 118 C HA -0.262 4.196 4.460 -0.004 0.000 0.276 118 C C 2.765 177.946 174.990 0.319 0.000 1.215 118 C CA 1.554 60.722 59.018 0.251 0.000 1.743 118 C CB -1.512 26.378 27.740 0.251 0.000 2.044 118 C HN 0.514 nan 8.230 nan 0.000 0.464 119 H N 0.103 119.276 119.070 0.172 0.000 2.389 119 H HA -0.029 4.525 4.556 -0.004 0.000 0.299 119 H C 2.491 177.877 175.328 0.097 0.000 1.081 119 H CA 1.577 57.756 56.048 0.220 0.000 1.345 119 H CB -0.917 28.965 29.762 0.200 0.000 1.393 119 H HN 0.362 nan 8.280 nan 0.000 0.520 120 S N 0.064 115.825 115.700 0.102 0.000 2.440 120 S HA -0.140 4.327 4.470 -0.004 0.000 0.238 120 S C 0.694 175.047 174.600 -0.412 0.000 1.010 120 S CA 1.052 59.157 58.200 -0.158 0.000 0.972 120 S CB -0.205 62.832 63.200 -0.273 0.000 0.774 120 S HN 0.604 nan 8.310 nan 0.000 0.501 121 H N 0.300 119.247 119.070 -0.204 0.000 2.469 121 H HA 0.301 4.854 4.556 -0.004 0.000 0.286 121 H C 0.310 175.497 175.328 -0.235 0.000 1.106 121 H CA -0.293 55.617 56.048 -0.231 0.000 1.055 121 H CB 0.048 29.644 29.762 -0.276 0.000 1.618 121 H HN 0.240 nan 8.280 nan 0.000 0.559 122 R N -1.367 118.962 120.500 -0.285 0.000 3.322 122 R HA -0.149 4.189 4.340 -0.004 0.000 0.253 122 R C -1.649 174.282 176.300 -0.614 0.000 0.987 122 R CA 0.482 56.025 56.100 -0.929 0.000 0.666 122 R CB -3.202 26.503 30.300 -0.991 0.000 1.072 122 R HN 0.126 nan 8.270 nan 0.000 0.447 123 V N 1.189 121.106 119.914 0.004 0.000 2.588 123 V HA 0.547 4.665 4.120 -0.004 0.000 0.304 123 V C 0.333 176.732 176.094 0.509 0.000 1.042 123 V CA -0.893 61.555 62.300 0.246 0.000 0.877 123 V CB 1.871 33.859 31.823 0.275 0.000 0.996 123 V HN 0.314 nan 8.190 nan 0.000 0.425 124 L N 3.552 125.040 121.223 0.442 0.000 2.322 124 L HA 0.529 4.866 4.340 -0.004 0.000 0.279 124 L C 1.308 178.338 176.870 0.266 0.000 1.036 124 L CA -0.576 54.480 54.840 0.361 0.000 0.807 124 L CB 1.248 43.448 42.059 0.234 0.000 1.226 124 L HN 0.721 nan 8.230 nan 0.000 0.433 125 H N 3.443 122.576 119.070 0.103 0.000 2.355 125 H HA 0.074 4.627 4.556 -0.004 0.000 0.303 125 H C 0.518 175.806 175.328 -0.067 0.000 1.061 125 H CA 1.003 56.976 56.048 -0.125 0.000 1.368 125 H CB 0.548 30.131 29.762 -0.298 0.000 1.412 125 H HN 0.613 nan 8.280 nan 0.000 0.523 126 R N 0.136 120.689 120.500 0.087 0.000 3.951 126 R HA -0.177 4.160 4.340 -0.004 0.000 0.352 126 R C -0.860 175.439 176.300 -0.002 0.000 1.178 126 R CA 0.988 57.111 56.100 0.038 0.000 0.949 126 R CB -1.705 28.609 30.300 0.023 0.000 1.452 126 R HN 0.345 nan 8.270 nan 0.000 0.540 127 D N -0.131 120.315 120.400 0.076 0.000 3.602 127 D HA 0.165 4.803 4.640 -0.004 0.000 0.275 127 D C -0.107 176.304 176.300 0.186 0.000 1.348 127 D CA -0.256 53.787 54.000 0.072 0.000 0.768 127 D CB 0.285 41.032 40.800 -0.089 0.000 1.373 127 D HN 0.144 nan 8.370 nan 0.000 0.683 128 L N 1.601 122.895 121.223 0.118 0.000 2.855 128 L HA 0.173 4.511 4.340 -0.004 0.000 0.245 128 L C 0.750 177.462 176.870 -0.263 0.000 1.276 128 L CA -0.130 54.666 54.840 -0.072 0.000 1.118 128 L CB -0.717 41.299 42.059 -0.072 0.000 1.444 128 L HN 0.050 nan 8.230 nan 0.000 0.440 129 K N 0.032 120.251 120.400 -0.301 0.000 2.355 129 K HA 0.155 4.473 4.320 -0.004 0.000 0.270 129 K C -1.752 174.612 176.600 -0.393 0.000 1.003 129 K CA -1.287 54.629 56.287 -0.620 0.000 0.957 129 K CB 0.244 32.584 32.500 -0.268 0.000 0.939 129 K HN -0.168 nan 8.250 nan 0.000 0.482 130 P HA -0.121 nan 4.420 nan 0.000 0.239 130 P C 0.234 177.462 177.300 -0.121 0.000 1.184 130 P CA 0.879 63.863 63.100 -0.192 0.000 0.760 130 P CB 0.278 31.922 31.700 -0.094 0.000 0.884 131 Q N -0.328 119.403 119.800 -0.114 0.000 2.331 131 Q HA 0.019 4.357 4.340 -0.004 0.000 0.203 131 Q C 1.355 177.290 176.000 -0.107 0.000 0.944 131 Q CA 0.902 56.652 55.803 -0.088 0.000 0.892 131 Q CB -0.423 28.273 28.738 -0.070 0.000 0.983 131 Q HN 0.197 nan 8.270 nan 0.000 0.482 132 N N -0.259 118.369 118.700 -0.121 0.000 2.268 132 N HA 0.133 4.871 4.740 -0.004 0.000 0.204 132 N C -0.888 174.528 175.510 -0.157 0.000 1.124 132 N CA 0.239 53.223 53.050 -0.110 0.000 0.838 132 N CB 0.559 39.022 38.487 -0.041 0.000 0.994 132 N HN 0.185 nan 8.380 nan 0.000 0.489 133 L N 1.095 122.213 121.223 -0.174 0.000 2.318 133 L HA 0.492 4.830 4.340 -0.004 0.000 0.277 133 L C -0.508 176.235 176.870 -0.213 0.000 1.008 133 L CA -0.493 54.226 54.840 -0.201 0.000 0.846 133 L CB 1.317 43.247 42.059 -0.214 0.000 1.220 133 L HN -0.266 nan 8.230 nan 0.000 0.423 134 L N 5.074 126.172 121.223 -0.207 0.000 2.322 134 L HA 0.657 4.995 4.340 -0.004 0.000 0.279 134 L C -0.067 176.650 176.870 -0.254 0.000 1.036 134 L CA -0.725 53.985 54.840 -0.217 0.000 0.807 134 L CB 1.966 43.906 42.059 -0.197 0.000 1.226 134 L HN 0.569 nan 8.230 nan 0.000 0.433 135 I N -0.414 119.994 120.570 -0.270 0.000 2.608 135 I HA 0.583 4.750 4.170 -0.004 0.000 0.295 135 I C -0.867 175.142 176.117 -0.180 0.000 1.049 135 I CA -0.751 60.373 61.300 -0.293 0.000 1.063 135 I CB 2.053 39.769 38.000 -0.473 0.000 1.248 135 I HN 0.616 nan 8.210 nan 0.000 0.424 136 N N 1.999 120.609 118.700 -0.151 0.000 2.604 136 N HA 0.339 5.077 4.740 -0.004 0.000 0.297 136 N C 0.673 175.985 175.510 -0.330 0.000 1.266 136 N CA -0.069 52.856 53.050 -0.208 0.000 0.961 136 N CB 0.443 38.875 38.487 -0.091 0.000 1.166 136 N HN 0.736 nan 8.380 nan 0.000 0.601 137 T N -3.605 110.630 114.554 -0.531 0.000 3.085 137 T HA 0.014 4.362 4.350 -0.004 0.000 0.263 137 T C 0.378 174.977 174.700 -0.168 0.000 1.127 137 T CA 0.505 62.412 62.100 -0.322 0.000 1.103 137 T CB -0.302 68.372 68.868 -0.323 0.000 0.921 137 T HN 0.584 nan 8.240 nan 0.000 0.510 138 E N 1.396 121.515 120.200 -0.135 0.000 2.465 138 E HA 0.293 4.640 4.350 -0.004 0.000 0.191 138 E C 1.494 178.069 176.600 -0.040 0.000 1.053 138 E CA 0.356 56.715 56.400 -0.068 0.000 0.869 138 E CB -0.430 29.243 29.700 -0.046 0.000 0.977 138 E HN 0.654 nan 8.360 nan 0.000 0.483 139 G N 0.850 109.631 108.800 -0.032 0.000 2.131 139 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.223 139 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.223 139 G C 0.352 175.329 174.900 0.128 0.000 0.990 139 G CA 0.037 45.157 45.100 0.032 0.000 0.671 139 G HN 0.610 nan 8.290 nan 0.000 0.521 140 A N -0.477 122.378 122.820 0.058 0.000 2.295 140 A HA 0.895 5.213 4.320 -0.004 0.000 0.318 140 A C -0.050 177.511 177.584 -0.039 0.000 1.134 140 A CA -0.247 51.812 52.037 0.038 0.000 0.827 140 A CB 1.267 20.258 19.000 -0.016 0.000 1.136 140 A HN 1.328 nan 8.150 nan 0.000 0.493 141 I N 0.307 120.833 120.570 -0.075 0.000 2.647 141 I HA 0.578 4.746 4.170 -0.004 0.000 0.295 141 I C -1.087 174.946 176.117 -0.140 0.000 1.078 141 I CA -0.638 60.524 61.300 -0.230 0.000 1.048 141 I CB 1.928 39.656 38.000 -0.454 0.000 1.239 141 I HN 0.715 nan 8.210 nan 0.000 0.421 142 K N 7.073 127.381 120.400 -0.153 0.000 2.501 142 K HA 0.488 4.806 4.320 -0.004 0.000 0.252 142 K C -1.549 174.994 176.600 -0.095 0.000 0.934 142 K CA -0.726 55.507 56.287 -0.090 0.000 0.797 142 K CB 2.488 34.952 32.500 -0.061 0.000 1.270 142 K HN 0.475 nan 8.250 nan 0.000 0.431 143 L N 2.647 123.838 121.223 -0.053 0.000 2.418 143 L HA 0.335 4.673 4.340 -0.004 0.000 0.274 143 L C 0.284 177.227 176.870 0.122 0.000 1.135 143 L CA -0.039 54.749 54.840 -0.087 0.000 0.870 143 L CB 0.549 42.551 42.059 -0.095 0.000 1.154 143 L HN 0.712 nan 8.230 nan 0.000 0.462 144 A N 2.430 125.266 122.820 0.027 0.000 2.344 144 A HA 0.509 4.826 4.320 -0.004 0.000 0.307 144 A C -0.380 177.349 177.584 0.242 0.000 1.151 144 A CA -0.522 51.592 52.037 0.128 0.000 0.842 144 A CB 0.941 19.899 19.000 -0.069 0.000 1.350 144 A HN 0.750 nan 8.150 nan 0.000 0.459 145 D N -1.296 119.219 120.400 0.190 0.000 3.845 145 D HA -0.153 4.485 4.640 -0.004 0.000 0.227 145 D C -0.859 175.545 176.300 0.174 0.000 1.092 145 D CA 0.736 54.832 54.000 0.161 0.000 1.148 145 D CB -0.589 40.218 40.800 0.011 0.000 0.803 145 D HN 0.408 nan 8.370 nan 0.000 0.395 146 F N 0.962 120.956 119.950 0.074 0.000 2.639 146 F HA 0.290 4.815 4.527 -0.003 0.000 0.300 146 F C 2.213 178.015 175.800 0.004 0.000 1.109 146 F CA 0.177 58.170 58.000 -0.011 0.000 1.335 146 F CB 0.495 39.559 39.000 0.107 0.000 1.014 146 F HN 0.392 nan 8.300 nan 0.000 0.537 147 G N 0.099 109.035 108.800 0.227 0.000 2.469 147 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.220 147 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.220 147 G C 1.448 176.368 174.900 0.034 0.000 1.136 147 G CA 0.808 46.039 45.100 0.219 0.000 0.759 147 G HN 0.297 nan 8.290 nan 0.000 0.562 148 L N 0.916 122.102 121.223 -0.061 0.000 2.653 148 L HA 0.545 4.882 4.340 -0.004 0.000 0.231 148 L C 1.621 178.430 176.870 -0.103 0.000 1.153 148 L CA -0.229 54.557 54.840 -0.088 0.000 0.933 148 L CB -0.050 41.945 42.059 -0.107 0.000 1.175 148 L HN 0.252 nan 8.230 nan 0.000 0.473 149 A N 0.528 123.296 122.820 -0.085 0.000 2.366 149 A HA 0.602 4.920 4.320 -0.004 0.000 0.249 149 A C 0.354 177.959 177.584 0.036 0.000 1.084 149 A CA -0.203 51.831 52.037 -0.005 0.000 0.794 149 A CB 0.293 19.401 19.000 0.180 0.000 1.034 149 A HN 0.437 nan 8.150 nan 0.000 0.491 150 R N -0.393 120.138 120.500 0.051 0.000 2.739 150 R HA 0.686 5.024 4.340 -0.004 0.000 0.271 150 R C -0.883 175.427 176.300 0.017 0.000 1.010 150 R CA -0.066 56.032 56.100 -0.003 0.000 0.897 150 R CB 1.375 31.610 30.300 -0.109 0.000 1.236 150 R HN 1.044 nan 8.270 nan 0.000 0.466 151 A N 2.911 125.708 122.820 -0.038 0.000 2.309 151 A HA 0.552 4.869 4.320 -0.004 0.000 0.290 151 A C -0.552 176.966 177.584 -0.110 0.000 1.206 151 A CA -0.682 51.299 52.037 -0.093 0.000 0.850 151 A CB -0.287 18.660 19.000 -0.088 0.000 1.118 151 A HN 0.584 nan 8.150 nan 0.000 0.523 152 F N 1.507 121.395 119.950 -0.104 0.000 2.497 152 F HA 0.831 5.356 4.527 -0.004 0.000 0.331 152 F C 0.597 176.429 175.800 0.054 0.000 1.060 152 F CA -0.839 57.120 58.000 -0.068 0.000 0.989 152 F CB 0.829 39.798 39.000 -0.050 0.000 1.245 152 F HN 0.604 nan 8.300 nan 0.000 0.486 153 G N 0.102 109.143 108.800 0.401 0.000 2.477 153 G HA2 0.545 4.503 3.960 -0.004 0.000 0.304 153 G HA3 0.545 4.503 3.960 -0.004 0.000 0.304 153 G C -1.670 173.426 174.900 0.328 0.000 1.175 153 G CA -0.917 44.330 45.100 0.245 0.000 0.907 153 G HN 0.673 nan 8.290 nan 0.000 0.509 154 V N 2.896 122.916 119.914 0.177 0.000 2.376 154 V HA 0.342 4.460 4.120 -0.004 0.000 0.287 154 V C -1.386 174.744 176.094 0.061 0.000 1.015 154 V CA -1.043 61.345 62.300 0.147 0.000 0.834 154 V CB 0.958 32.854 31.823 0.120 0.000 1.001 154 V HN 0.818 nan 8.190 nan 0.000 0.428 155 P HA 0.398 nan 4.420 nan 0.000 0.274 155 P C -0.025 177.289 177.300 0.023 0.000 1.256 155 P CA -0.221 62.874 63.100 -0.009 0.000 0.795 155 P CB 1.040 32.676 31.700 -0.108 0.000 1.038 156 V N -0.896 119.009 119.914 -0.015 0.000 3.441 156 V HA 0.449 4.567 4.120 -0.004 0.000 0.300 156 V C 0.538 176.571 176.094 -0.102 0.000 1.091 156 V CA -0.328 61.995 62.300 0.037 0.000 1.099 156 V CB 0.065 31.884 31.823 -0.007 0.000 1.138 156 V HN 0.972 nan 8.190 nan 0.000 0.471 157 R N -0.237 120.049 120.500 -0.357 0.000 2.947 157 R HA 0.563 4.901 4.340 -0.004 0.000 0.253 157 R C -0.594 175.273 176.300 -0.722 0.000 1.208 157 R CA -0.613 55.327 56.100 -0.266 0.000 1.012 157 R CB 0.682 30.874 30.300 -0.179 0.000 1.267 157 R HN 0.583 nan 8.270 nan 0.000 0.473 158 T N 1.906 116.166 114.554 -0.490 0.000 2.784 158 T HA 0.159 4.507 4.350 -0.004 0.000 0.291 158 T C -0.870 173.553 174.700 -0.463 0.000 0.942 158 T CA 0.422 62.234 62.100 -0.480 0.000 1.161 158 T CB -0.367 68.311 68.868 -0.316 0.000 0.885 158 T HN 0.219 nan 8.240 nan 0.000 0.534 162 E N 2.765 122.880 120.200 -0.142 0.000 1.774 162 E HA 0.377 4.725 4.350 -0.004 0.000 0.265 162 E C -0.840 175.672 176.600 -0.147 0.000 1.207 162 E CA 0.196 56.471 56.400 -0.207 0.000 1.054 162 E CB 1.012 30.692 29.700 -0.033 0.000 1.074 162 E HN 0.166 nan 8.360 nan 0.000 0.433 163 V N 2.231 122.014 119.914 -0.218 0.000 3.012 163 V HA 0.417 4.534 4.120 -0.004 0.000 0.307 163 V C -1.069 174.947 176.094 -0.131 0.000 1.166 163 V CA -0.903 61.315 62.300 -0.137 0.000 0.974 163 V CB 2.119 33.878 31.823 -0.106 0.000 1.040 163 V HN 0.350 nan 8.190 nan 0.000 0.428 164 V N 2.879 122.755 119.914 -0.064 0.000 3.524 164 V HA -0.165 3.953 4.120 -0.004 0.000 0.504 164 V C 0.209 176.319 176.094 0.027 0.000 0.682 164 V CA 0.562 62.863 62.300 0.002 0.000 2.055 164 V CB -1.281 30.558 31.823 0.027 0.000 2.484 164 V HN 1.123 nan 8.190 nan 0.000 0.508 165 T N 5.696 120.304 114.554 0.089 0.000 2.905 165 T HA 0.176 4.524 4.350 -0.004 0.000 0.299 165 T C 1.127 175.896 174.700 0.115 0.000 1.024 165 T CA 0.431 62.589 62.100 0.097 0.000 1.151 165 T CB 0.650 69.642 68.868 0.205 0.000 0.987 165 T HN 1.093 nan 8.240 nan 0.000 0.535 166 L N 3.138 124.372 121.223 0.019 0.000 2.064 166 L HA -0.132 4.206 4.340 -0.004 0.000 0.216 166 L C 1.816 178.799 176.870 0.188 0.000 1.077 166 L CA 1.997 56.879 54.840 0.069 0.000 0.766 166 L CB -0.737 41.353 42.059 0.052 0.000 0.890 166 L HN 0.741 nan 8.230 nan 0.000 0.435 167 W N -0.874 120.321 121.300 -0.175 0.000 2.392 167 W HA -0.140 4.518 4.660 -0.004 0.000 0.279 167 W C 1.744 177.985 176.519 -0.464 0.000 1.225 167 W CA 0.894 57.971 57.345 -0.447 0.000 1.233 167 W CB -0.977 27.951 29.460 -0.887 0.000 1.122 167 W HN 0.291 nan 8.180 nan 0.000 0.561 168 Y N -1.014 119.521 120.300 0.393 0.000 2.636 168 Y HA 0.306 4.854 4.550 -0.004 0.000 0.260 168 Y C 0.987 177.117 175.900 0.383 0.000 1.177 168 Y CA -0.695 57.621 58.100 0.360 0.000 1.209 168 Y CB -0.384 38.223 38.460 0.244 0.000 1.166 168 Y HN -0.343 nan 8.280 nan 0.000 0.531 169 R N 1.868 122.575 120.500 0.345 0.000 2.229 169 R HA 0.644 4.982 4.340 -0.004 0.000 0.328 169 R C 0.054 176.326 176.300 -0.046 0.000 1.009 169 R CA -0.394 55.793 56.100 0.145 0.000 0.864 169 R CB 0.605 30.931 30.300 0.043 0.000 1.085 169 R HN 0.264 nan 8.270 nan 0.000 0.453 170 A N 6.270 128.918 122.820 -0.287 0.000 2.466 170 A HA 0.193 4.510 4.320 -0.004 0.000 0.238 170 A C -1.512 175.721 177.584 -0.585 0.000 1.074 170 A CA -1.166 50.319 52.037 -0.920 0.000 0.774 170 A CB 0.096 18.748 19.000 -0.579 0.000 1.015 170 A HN 0.690 nan 8.150 nan 0.000 0.498 171 P HA -0.221 nan 4.420 nan 0.000 0.216 171 P C 1.095 178.436 177.300 0.067 0.000 1.150 171 P CA 1.658 64.653 63.100 -0.176 0.000 0.837 171 P CB -0.026 31.699 31.700 0.041 0.000 0.786 172 E N 0.745 120.999 120.200 0.090 0.000 2.118 172 E HA -0.164 4.184 4.350 -0.004 0.000 0.195 172 E C 2.135 178.824 176.600 0.149 0.000 0.992 172 E CA 1.161 57.708 56.400 0.245 0.000 0.804 172 E CB -1.245 28.609 29.700 0.256 0.000 0.741 172 E HN 0.317 nan 8.360 nan 0.000 0.458 173 I N 0.845 121.428 120.570 0.022 0.000 2.286 173 I HA -0.201 3.967 4.170 -0.004 0.000 0.245 173 I C 2.716 178.885 176.117 0.087 0.000 1.104 173 I CA 0.676 61.977 61.300 0.002 0.000 1.397 173 I CB -0.274 37.605 38.000 -0.200 0.000 1.072 173 I HN 0.008 nan 8.210 nan 0.000 0.417 174 L N 0.366 121.608 121.223 0.033 0.000 2.017 174 L HA -0.213 4.125 4.340 -0.004 0.000 0.208 174 L C 2.550 179.487 176.870 0.112 0.000 1.073 174 L CA 1.409 56.281 54.840 0.053 0.000 0.745 174 L CB -0.477 41.566 42.059 -0.026 0.000 0.894 174 L HN 0.249 nan 8.230 nan 0.000 0.432 175 L N -0.569 120.737 121.223 0.139 0.000 2.131 175 L HA -0.083 4.255 4.340 -0.004 0.000 0.210 175 L C 1.326 178.264 176.870 0.113 0.000 1.092 175 L CA 1.081 56.019 54.840 0.163 0.000 0.759 175 L CB -0.533 41.636 42.059 0.183 0.000 0.903 175 L HN 0.590 nan 8.230 nan 0.000 0.435 176 G N -1.306 107.561 108.800 0.111 0.000 2.181 176 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.152 176 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.152 176 G C 0.074 174.999 174.900 0.042 0.000 1.026 176 G CA -0.335 44.794 45.100 0.047 0.000 0.699 176 G HN 0.218 nan 8.290 nan 0.000 0.497 177 C N 0.645 120.006 119.300 0.102 0.000 2.703 177 C HA 0.377 4.835 4.460 -0.004 0.000 0.411 177 C C 2.172 177.186 174.990 0.039 0.000 1.290 177 C CA 0.592 59.662 59.018 0.088 0.000 2.054 177 C CB 0.992 28.836 27.740 0.174 0.000 2.732 177 C HN 0.756 nan 8.230 nan 0.000 0.650 178 K N 0.244 120.585 120.400 -0.098 0.000 2.365 178 K HA 0.019 4.336 4.320 -0.004 0.000 0.197 178 K C -0.600 175.688 176.600 -0.522 0.000 1.042 178 K CA 1.031 57.120 56.287 -0.329 0.000 0.987 178 K CB 0.052 32.258 32.500 -0.489 0.000 0.779 178 K HN 0.715 nan 8.250 nan 0.000 0.484 179 Y N 0.529 120.833 120.300 0.006 0.000 2.462 179 Y HA 0.393 4.940 4.550 -0.004 0.000 0.346 179 Y C -0.685 175.259 175.900 0.074 0.000 0.976 179 Y CA -1.489 56.570 58.100 -0.068 0.000 1.044 179 Y CB 1.627 40.042 38.460 -0.075 0.000 1.230 179 Y HN 0.081 nan 8.280 nan 0.000 0.455 180 Y N -1.183 119.226 120.300 0.180 0.000 2.609 180 Y HA 0.834 5.381 4.550 -0.004 0.000 0.336 180 Y C -0.727 175.206 175.900 0.054 0.000 1.129 180 Y CA -1.148 57.018 58.100 0.111 0.000 1.040 180 Y CB 1.634 40.153 38.460 0.099 0.000 1.310 180 Y HN 0.558 nan 8.280 nan 0.000 0.460 181 S N -0.538 115.270 115.700 0.181 0.000 3.331 181 S HA 0.326 4.794 4.470 -0.004 0.000 0.316 181 S C 1.065 175.585 174.600 -0.133 0.000 1.104 181 S CA 0.041 58.181 58.200 -0.099 0.000 0.977 181 S CB 0.511 63.606 63.200 -0.176 0.000 1.370 181 S HN 1.173 nan 8.310 nan 0.000 0.731 182 T N 0.781 115.130 114.554 -0.342 0.000 2.759 182 T HA -0.060 4.288 4.350 -0.004 0.000 0.269 182 T C 1.871 176.553 174.700 -0.029 0.000 1.042 182 T CA 1.841 63.676 62.100 -0.442 0.000 1.140 182 T CB -1.162 67.409 68.868 -0.495 0.000 0.864 182 T HN 0.781 nan 8.240 nan 0.000 0.455 183 A N 2.003 124.841 122.820 0.030 0.000 1.986 183 A HA -0.008 4.309 4.320 -0.004 0.000 0.220 183 A C 2.776 180.468 177.584 0.180 0.000 1.171 183 A CA 2.183 54.292 52.037 0.119 0.000 0.640 183 A CB -1.321 17.727 19.000 0.079 0.000 0.811 183 A HN 1.002 nan 8.150 nan 0.000 0.451 184 V N -1.529 118.473 119.914 0.146 0.000 2.392 184 V HA -0.260 3.858 4.120 -0.004 0.000 0.249 184 V C 1.745 177.972 176.094 0.221 0.000 1.059 184 V CA 2.676 65.063 62.300 0.146 0.000 1.051 184 V CB -0.885 30.963 31.823 0.041 0.000 0.658 184 V HN 0.431 nan 8.190 nan 0.000 0.455 185 D N 0.396 120.935 120.400 0.231 0.000 2.144 185 D HA -0.061 4.577 4.640 -0.004 0.000 0.200 185 D C 2.203 178.641 176.300 0.229 0.000 0.978 185 D CA 1.531 55.681 54.000 0.249 0.000 0.833 185 D CB -0.144 40.863 40.800 0.346 0.000 0.961 185 D HN 0.439 nan 8.370 nan 0.000 0.470 186 I N 0.310 121.031 120.570 0.253 0.000 2.252 186 I HA -0.210 3.958 4.170 -0.004 0.000 0.245 186 I C 2.381 178.633 176.117 0.226 0.000 1.102 186 I CA 0.668 62.091 61.300 0.204 0.000 1.385 186 I CB -0.909 37.208 38.000 0.195 0.000 1.064 186 I HN 0.288 nan 8.210 nan 0.000 0.414 187 W N 2.113 123.475 121.300 0.104 0.000 2.304 187 W HA -0.300 4.358 4.660 -0.004 0.000 0.315 187 W C 2.580 179.191 176.519 0.153 0.000 1.233 187 W CA 2.162 59.576 57.345 0.114 0.000 1.261 187 W CB -0.296 29.222 29.460 0.097 0.000 1.150 187 W HN 0.115 nan 8.180 nan 0.000 0.494 188 S N 1.221 117.131 115.700 0.350 0.000 2.359 188 S HA -0.218 4.250 4.470 -0.004 0.000 0.224 188 S C 1.952 176.626 174.600 0.124 0.000 1.035 188 S CA 1.657 60.022 58.200 0.276 0.000 1.018 188 S CB -0.917 62.429 63.200 0.243 0.000 0.876 188 S HN 0.254 nan 8.310 nan 0.000 0.448 189 L N 1.045 122.316 121.223 0.080 0.000 2.079 189 L HA -0.126 4.212 4.340 -0.004 0.000 0.210 189 L C 2.758 179.665 176.870 0.061 0.000 1.081 189 L CA 1.421 56.287 54.840 0.043 0.000 0.752 189 L CB -1.586 40.488 42.059 0.025 0.000 0.896 189 L HN 0.457 nan 8.230 nan 0.000 0.433 190 G N -0.304 108.506 108.800 0.015 0.000 2.491 190 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.218 190 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.218 190 G C 1.648 176.492 174.900 -0.092 0.000 1.180 190 G CA 1.113 46.188 45.100 -0.043 0.000 0.774 190 G HN 0.430 nan 8.290 nan 0.000 0.562 191 C N 0.595 119.809 119.300 -0.143 0.000 2.413 191 C HA 0.026 4.484 4.460 -0.004 0.000 0.277 191 C C 2.799 177.811 174.990 0.036 0.000 1.265 191 C CA 0.195 59.156 59.018 -0.094 0.000 1.752 191 C CB -0.912 26.898 27.740 0.116 0.000 1.998 191 C HN 0.412 nan 8.230 nan 0.000 0.489 192 I N 0.277 120.909 120.570 0.103 0.000 2.226 192 I HA -0.161 4.007 4.170 -0.004 0.000 0.245 192 I C 2.501 178.715 176.117 0.162 0.000 1.100 192 I CA 1.694 63.055 61.300 0.101 0.000 1.374 192 I CB -1.188 36.837 38.000 0.041 0.000 1.057 192 I HN 0.253 nan 8.210 nan 0.000 0.413 193 F N 2.504 122.435 119.950 -0.032 0.000 2.043 193 F HA -0.284 4.241 4.527 -0.004 0.000 0.297 193 F C 2.597 178.351 175.800 -0.076 0.000 1.121 193 F CA 1.612 59.592 58.000 -0.033 0.000 1.199 193 F CB -0.946 38.011 39.000 -0.072 0.000 0.968 193 F HN 0.061 nan 8.300 nan 0.000 0.478 194 A N -0.282 122.436 122.820 -0.170 0.000 1.908 194 A HA -0.274 4.044 4.320 -0.004 0.000 0.218 194 A C 2.260 179.726 177.584 -0.196 0.000 1.181 194 A CA 1.872 53.706 52.037 -0.338 0.000 0.627 194 A CB -1.107 17.644 19.000 -0.414 0.000 0.818 194 A HN 0.577 nan 8.150 nan 0.000 0.445 195 E N -0.700 119.450 120.200 -0.083 0.000 2.110 195 E HA -0.181 4.167 4.350 -0.004 0.000 0.193 195 E C 2.025 178.636 176.600 0.019 0.000 0.988 195 E CA 1.398 57.785 56.400 -0.023 0.000 0.804 195 E CB -0.193 29.550 29.700 0.073 0.000 0.745 195 E HN 0.681 nan 8.360 nan 0.000 0.458 196 M N -0.261 119.387 119.600 0.081 0.000 2.229 196 M HA -0.127 4.351 4.480 -0.004 0.000 0.264 196 M C 2.160 178.501 176.300 0.068 0.000 1.063 196 M CA 0.797 56.178 55.300 0.135 0.000 1.114 196 M CB 0.178 32.933 32.600 0.258 0.000 1.387 196 M HN 0.081 nan 8.290 nan 0.000 0.420 197 V N -0.169 119.736 119.914 -0.015 0.000 2.379 197 V HA -0.172 3.946 4.120 -0.004 0.000 0.245 197 V C 2.379 178.414 176.094 -0.098 0.000 1.044 197 V CA 2.214 64.465 62.300 -0.082 0.000 1.036 197 V CB -0.940 30.744 31.823 -0.232 0.000 0.664 197 V HN 0.624 nan 8.190 nan 0.000 0.453 198 T N -3.935 110.546 114.554 -0.122 0.000 2.985 198 T HA 0.180 4.528 4.350 -0.004 0.000 0.254 198 T C 1.096 175.740 174.700 -0.094 0.000 1.021 198 T CA 0.141 62.166 62.100 -0.125 0.000 0.957 198 T CB 0.125 68.888 68.868 -0.175 0.000 1.047 198 T HN 0.329 nan 8.240 nan 0.000 0.511 199 R N 0.734 121.195 120.500 -0.066 0.000 4.000 199 R HA -0.150 4.187 4.340 -0.004 0.000 0.362 199 R C -0.392 175.883 176.300 -0.041 0.000 1.183 199 R CA 1.231 57.308 56.100 -0.039 0.000 1.011 199 R CB -1.617 28.657 30.300 -0.045 0.000 1.501 199 R HN 0.679 nan 8.270 nan 0.000 0.553 200 R N -0.316 120.138 120.500 -0.077 0.000 2.803 200 R HA 0.778 5.116 4.340 -0.004 0.000 0.276 200 R C -0.391 175.825 176.300 -0.140 0.000 0.978 200 R CA -0.532 55.510 56.100 -0.097 0.000 0.939 200 R CB 1.384 31.607 30.300 -0.129 0.000 1.179 200 R HN 0.053 nan 8.270 nan 0.000 0.472 201 A N 1.948 124.663 122.820 -0.175 0.000 2.540 201 A HA 0.027 4.344 4.320 -0.004 0.000 0.239 201 A C 0.917 178.254 177.584 -0.412 0.000 1.061 201 A CA -0.422 51.447 52.037 -0.281 0.000 0.758 201 A CB 0.171 18.809 19.000 -0.603 0.000 0.991 201 A HN 0.795 nan 8.150 nan 0.000 0.502 202 L N 2.098 123.036 121.223 -0.475 0.000 2.044 202 L HA 0.168 4.505 4.340 -0.004 0.000 0.205 202 L C 0.168 176.535 176.870 -0.838 0.000 1.075 202 L CA 1.817 56.210 54.840 -0.744 0.000 0.747 202 L CB -0.292 41.161 42.059 -1.010 0.000 0.903 202 L HN 0.586 nan 8.230 nan 0.000 0.435 203 F N 1.058 120.788 119.950 -0.367 0.000 2.449 203 F HA 0.428 4.953 4.527 -0.004 0.000 0.344 203 F C -2.132 173.235 175.800 -0.723 0.000 1.180 203 F CA -2.948 54.822 58.000 -0.384 0.000 1.209 203 F CB 0.118 39.003 39.000 -0.191 0.000 1.440 203 F HN 0.016 nan 8.300 nan 0.000 0.526 204 P HA 0.170 nan 4.420 nan 0.000 0.220 204 P C 0.694 177.592 177.300 -0.670 0.000 1.806 204 P CA 0.098 62.244 63.100 -1.590 0.000 0.976 204 P CB 0.338 31.275 31.700 -1.272 0.000 1.952 205 G N 1.667 110.265 108.800 -0.335 0.000 2.491 205 G HA2 0.143 4.101 3.960 -0.004 0.000 0.242 205 G HA3 0.143 4.101 3.960 -0.004 0.000 0.242 205 G C 0.426 175.465 174.900 0.231 0.000 1.266 205 G CA -0.396 44.713 45.100 0.015 0.000 0.844 205 G HN 0.265 nan 8.290 nan 0.000 0.571 206 D N -1.758 118.725 120.400 0.138 0.000 2.369 206 D HA 0.184 4.822 4.640 -0.004 0.000 0.211 206 D C 0.830 177.180 176.300 0.083 0.000 1.077 206 D CA 0.341 54.426 54.000 0.142 0.000 0.842 206 D CB 0.375 41.236 40.800 0.103 0.000 0.947 206 D HN 0.526 nan 8.370 nan 0.000 0.509 207 S N -1.714 114.018 115.700 0.054 0.000 2.627 207 S HA 0.201 4.669 4.470 -0.004 0.000 0.268 207 S C 0.293 174.879 174.600 -0.023 0.000 1.130 207 S CA -0.837 57.370 58.200 0.011 0.000 0.819 207 S CB 0.795 63.987 63.200 -0.012 0.000 1.100 207 S HN -0.127 nan 8.310 nan 0.000 0.465 208 E N -0.017 120.162 120.200 -0.036 0.000 2.058 208 E HA -0.139 4.209 4.350 -0.004 0.000 0.194 208 E C 1.711 178.225 176.600 -0.143 0.000 0.997 208 E CA 1.658 58.024 56.400 -0.057 0.000 0.801 208 E CB -0.294 29.395 29.700 -0.019 0.000 0.746 208 E HN 0.558 nan 8.360 nan 0.000 0.450 209 I N 1.727 122.179 120.570 -0.198 0.000 2.252 209 I HA -0.229 3.938 4.170 -0.004 0.000 0.245 209 I C 1.941 177.733 176.117 -0.542 0.000 1.102 209 I CA 1.742 62.796 61.300 -0.409 0.000 1.385 209 I CB -0.211 37.531 38.000 -0.431 0.000 1.064 209 I HN -0.022 nan 8.210 nan 0.000 0.414 210 D N -0.656 119.564 120.400 -0.299 0.000 2.144 210 D HA -0.284 4.354 4.640 -0.004 0.000 0.199 210 D C 2.155 178.397 176.300 -0.097 0.000 0.984 210 D CA 1.247 55.171 54.000 -0.126 0.000 0.834 210 D CB -0.106 40.689 40.800 -0.009 0.000 0.955 210 D HN 0.388 nan 8.370 nan 0.000 0.465 211 Q N 0.033 119.759 119.800 -0.123 0.000 2.030 211 Q HA -0.113 4.225 4.340 -0.004 0.000 0.204 211 Q C 2.204 178.044 176.000 -0.267 0.000 0.986 211 Q CA 1.431 57.157 55.803 -0.129 0.000 0.843 211 Q CB -0.494 28.203 28.738 -0.068 0.000 0.904 211 Q HN 0.432 nan 8.270 nan 0.000 0.420 212 L N -0.697 120.308 121.223 -0.364 0.000 2.042 212 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 212 L C 2.127 178.596 176.870 -0.669 0.000 1.076 212 L CA 0.964 55.422 54.840 -0.636 0.000 0.749 212 L CB -0.435 41.221 42.059 -0.671 0.000 0.893 212 L HN 0.281 nan 8.230 nan 0.000 0.432 213 F N 0.391 120.059 119.950 -0.470 0.000 2.095 213 F HA -0.202 4.323 4.527 -0.004 0.000 0.298 213 F C 2.741 178.389 175.800 -0.254 0.000 1.104 213 F CA 1.352 59.213 58.000 -0.231 0.000 1.232 213 F CB -0.825 38.122 39.000 -0.089 0.000 0.987 213 F HN 0.027 nan 8.300 nan 0.000 0.475 214 R N -0.021 120.441 120.500 -0.063 0.000 2.081 214 R HA -0.151 4.187 4.340 -0.004 0.000 0.235 214 R C 2.277 178.443 176.300 -0.224 0.000 1.131 214 R CA 1.629 57.654 56.100 -0.124 0.000 0.960 214 R CB -0.695 29.581 30.300 -0.039 0.000 0.856 214 R HN 0.264 nan 8.270 nan 0.000 0.436 215 I N 0.227 120.494 120.570 -0.505 0.000 2.208 215 I HA -0.290 3.878 4.170 -0.004 0.000 0.245 215 I C 1.851 178.006 176.117 0.064 0.000 1.097 215 I CA 1.236 62.131 61.300 -0.675 0.000 1.363 215 I CB -0.217 37.423 38.000 -0.599 0.000 1.051 215 I HN 0.038 nan 8.210 nan 0.000 0.413 216 F N 0.713 120.693 119.950 0.050 0.000 2.146 216 F HA -0.081 4.444 4.527 -0.004 0.000 0.298 216 F C 2.614 178.387 175.800 -0.045 0.000 1.096 216 F CA 0.993 59.123 58.000 0.215 0.000 1.275 216 F CB -1.142 38.115 39.000 0.428 0.000 1.008 216 F HN -0.033 nan 8.300 nan 0.000 0.480 217 R N -0.223 120.074 120.500 -0.337 0.000 2.117 217 R HA -0.149 4.188 4.340 -0.004 0.000 0.243 217 R C 1.923 178.043 176.300 -0.299 0.000 1.143 217 R CA 1.970 57.572 56.100 -0.830 0.000 0.968 217 R CB -1.064 28.793 30.300 -0.738 0.000 0.863 217 R HN 0.277 nan 8.270 nan 0.000 0.444 218 T N 0.289 114.833 114.554 -0.017 0.000 3.033 218 T HA 0.164 4.512 4.350 -0.004 0.000 0.248 218 T C 1.712 176.542 174.700 0.218 0.000 1.040 218 T CA 0.377 62.544 62.100 0.113 0.000 1.133 218 T CB 0.269 69.304 68.868 0.280 0.000 0.895 218 T HN 0.105 nan 8.240 nan 0.000 0.465 219 L N 0.403 121.810 121.223 0.306 0.000 2.616 219 L HA 0.410 4.748 4.340 -0.004 0.000 0.229 219 L C 1.131 178.263 176.870 0.437 0.000 1.110 219 L CA -0.233 54.827 54.840 0.367 0.000 0.884 219 L CB -0.071 42.163 42.059 0.292 0.000 1.115 219 L HN 0.427 nan 8.230 nan 0.000 0.481 220 G N 0.226 109.267 108.800 0.402 0.000 2.662 220 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.686 220 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.686 220 G C -0.397 174.661 174.900 0.263 0.000 1.271 220 G CA -0.869 44.440 45.100 0.349 0.000 0.816 220 G HN -0.083 nan 8.290 nan 0.000 0.608 221 T N 4.137 118.732 114.554 0.068 0.000 2.729 221 T HA 0.596 4.944 4.350 -0.004 0.000 0.296 221 T C -1.609 172.893 174.700 -0.329 0.000 0.928 221 T CA -0.305 61.575 62.100 -0.368 0.000 1.045 221 T CB 1.518 70.248 68.868 -0.230 0.000 0.902 221 T HN 0.638 nan 8.240 nan 0.000 0.500 222 P HA 0.497 nan 4.420 nan 0.000 0.276 222 P C -1.140 176.023 177.300 -0.230 0.000 1.244 222 P CA -0.519 62.346 63.100 -0.392 0.000 0.801 222 P CB 0.981 32.286 31.700 -0.658 0.000 1.006 223 D N -1.132 119.190 120.400 -0.129 0.000 2.752 223 D HA 0.194 4.832 4.640 -0.004 0.000 0.313 223 D C 0.842 177.098 176.300 -0.072 0.000 1.225 223 D CA -0.651 53.280 54.000 -0.115 0.000 0.976 223 D CB 0.036 40.796 40.800 -0.066 0.000 1.443 223 D HN 0.071 nan 8.370 nan 0.000 0.515 224 E N -0.159 119.994 120.200 -0.079 0.000 2.147 224 E HA -0.143 4.204 4.350 -0.004 0.000 0.199 224 E C 2.064 178.677 176.600 0.020 0.000 1.005 224 E CA 0.913 57.283 56.400 -0.050 0.000 0.810 224 E CB -0.398 29.270 29.700 -0.053 0.000 0.736 224 E HN 0.374 nan 8.360 nan 0.000 0.460 225 V N 0.919 120.851 119.914 0.030 0.000 2.237 225 V HA -0.202 3.915 4.120 -0.004 0.000 0.245 225 V C 2.469 178.629 176.094 0.109 0.000 1.046 225 V CA 1.822 64.157 62.300 0.058 0.000 1.007 225 V CB -0.692 31.158 31.823 0.045 0.000 0.638 225 V HN 0.156 nan 8.190 nan 0.000 0.445 226 V N -1.749 118.245 119.914 0.133 0.000 2.548 226 V HA -0.065 4.053 4.120 -0.004 0.000 0.249 226 V C 0.406 176.701 176.094 0.336 0.000 1.055 226 V CA 1.185 63.613 62.300 0.213 0.000 1.065 226 V CB 0.379 32.322 31.823 0.201 0.000 0.681 226 V HN 0.714 nan 8.190 nan 0.000 0.462 227 W N 2.092 123.422 121.300 0.051 0.000 2.835 227 W HA 0.530 5.188 4.660 -0.004 0.000 0.326 227 W C -3.224 173.291 176.519 -0.007 0.000 1.024 227 W CA -3.313 54.063 57.345 0.052 0.000 1.267 227 W CB 1.022 30.521 29.460 0.066 0.000 1.267 227 W HN 0.023 nan 8.180 nan 0.000 0.412 228 P HA 0.357 nan 4.420 nan 0.000 0.271 228 P C 0.730 177.945 177.300 -0.142 0.000 1.226 228 P CA 1.485 64.602 63.100 0.029 0.000 0.765 228 P CB 1.076 32.826 31.700 0.083 0.000 0.835 229 G N 1.764 110.424 108.800 -0.233 0.000 2.176 229 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.232 229 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.232 229 G C 0.864 175.473 174.900 -0.486 0.000 0.986 229 G CA 0.151 45.081 45.100 -0.284 0.000 0.643 229 G HN 0.358 nan 8.290 nan 0.000 0.522 230 V N 1.597 121.066 119.914 -0.742 0.000 2.453 230 V HA -0.202 3.916 4.120 -0.004 0.000 0.252 230 V C 3.054 178.566 176.094 -0.970 0.000 1.068 230 V CA 3.132 64.826 62.300 -1.010 0.000 1.070 230 V CB -1.336 29.852 31.823 -1.060 0.000 0.664 230 V HN 0.880 nan 8.190 nan 0.000 0.461 231 T N -2.722 111.399 114.554 -0.720 0.000 3.023 231 T HA -0.072 4.276 4.350 -0.004 0.000 0.266 231 T C 1.764 176.305 174.700 -0.264 0.000 1.093 231 T CA 1.242 63.013 62.100 -0.548 0.000 1.129 231 T CB -0.273 68.451 68.868 -0.240 0.000 0.899 231 T HN 0.445 nan 8.240 nan 0.000 0.491 232 S N 0.907 116.451 115.700 -0.260 0.000 2.522 232 S HA 0.272 4.740 4.470 -0.004 0.000 0.227 232 S C 0.570 175.094 174.600 -0.126 0.000 0.986 232 S CA 0.077 58.186 58.200 -0.152 0.000 0.929 232 S CB -0.470 62.650 63.200 -0.134 0.000 0.769 232 S HN 0.337 nan 8.310 nan 0.000 0.529 233 M N 1.845 121.336 119.600 -0.182 0.000 2.243 233 M HA 0.233 4.711 4.480 -0.004 0.000 0.341 233 M C -1.647 174.653 176.300 0.001 0.000 1.130 233 M CA -2.390 52.847 55.300 -0.105 0.000 1.162 233 M CB -0.144 32.355 32.600 -0.168 0.000 1.497 233 M HN -0.146 nan 8.290 nan 0.000 0.456 234 P HA -0.120 nan 4.420 nan 0.000 0.210 234 P C 0.010 177.324 177.300 0.024 0.000 1.189 234 P CA 1.411 64.511 63.100 0.001 0.000 0.920 234 P CB 0.123 31.810 31.700 -0.022 0.000 0.782 235 D N -3.082 117.345 120.400 0.046 0.000 2.336 235 D HA -0.020 4.618 4.640 -0.004 0.000 0.229 235 D C 0.348 176.713 176.300 0.108 0.000 1.061 235 D CA 0.057 54.090 54.000 0.056 0.000 0.875 235 D CB -0.825 40.008 40.800 0.054 0.000 0.904 235 D HN 0.237 nan 8.370 nan 0.000 0.525 236 Y N 1.811 122.105 120.300 -0.010 0.000 2.397 236 Y HA 0.169 4.717 4.550 -0.004 0.000 0.335 236 Y C -0.036 175.696 175.900 -0.281 0.000 1.213 236 Y CA -0.150 57.922 58.100 -0.047 0.000 1.391 236 Y CB 0.544 38.975 38.460 -0.048 0.000 1.293 236 Y HN -0.312 nan 8.280 nan 0.000 0.557 237 K N 6.715 126.198 120.400 -1.527 0.000 2.443 237 K HA 0.258 4.576 4.320 -0.004 0.000 0.252 237 K C -2.459 173.221 176.600 -1.534 0.000 0.933 237 K CA -1.931 53.536 56.287 -1.368 0.000 0.792 237 K CB 1.653 33.394 32.500 -1.264 0.000 1.185 237 K HN 0.366 nan 8.250 nan 0.000 0.425 238 P HA -0.141 nan 4.420 nan 0.000 0.222 238 P C 0.994 178.106 177.300 -0.314 0.000 1.147 238 P CA 1.040 63.905 63.100 -0.391 0.000 0.790 238 P CB 0.251 31.848 31.700 -0.172 0.000 0.780 239 S N -2.132 113.359 115.700 -0.348 0.000 2.603 239 S HA -0.037 4.430 4.470 -0.004 0.000 0.229 239 S C 0.593 175.217 174.600 0.040 0.000 0.972 239 S CA 0.017 58.130 58.200 -0.144 0.000 0.935 239 S CB -1.197 61.941 63.200 -0.102 0.000 0.769 239 S HN -0.143 nan 8.310 nan 0.000 0.536 240 F N 3.335 123.238 119.950 -0.078 0.000 2.459 240 F HA 0.473 4.998 4.527 -0.004 0.000 0.346 240 F C -1.845 173.882 175.800 -0.121 0.000 1.128 240 F CA -3.161 54.852 58.000 0.021 0.000 1.268 240 F CB -0.844 38.228 39.000 0.120 0.000 1.161 240 F HN 0.035 nan 8.300 nan 0.000 0.583 241 P HA 0.151 nan 4.420 nan 0.000 0.272 241 P C -0.944 176.087 177.300 -0.448 0.000 1.230 241 P CA -0.444 62.384 63.100 -0.454 0.000 0.788 241 P CB 0.545 31.635 31.700 -1.015 0.000 0.949 242 K N 1.515 121.665 120.400 -0.418 0.000 2.354 242 K HA 0.218 4.536 4.320 -0.004 0.000 0.257 242 K C -0.831 175.638 176.600 -0.219 0.000 1.062 242 K CA -0.315 55.829 56.287 -0.239 0.000 0.971 242 K CB 0.480 32.902 32.500 -0.129 0.000 1.305 242 K HN 0.466 nan 8.250 nan 0.000 0.449 243 W N 1.774 123.072 121.300 -0.003 0.000 2.365 243 W HA 0.342 4.999 4.660 -0.004 0.000 0.316 243 W C 0.443 176.980 176.519 0.030 0.000 1.164 243 W CA -1.153 56.205 57.345 0.022 0.000 1.204 243 W CB 1.095 30.588 29.460 0.056 0.000 1.213 243 W HN 0.501 nan 8.180 nan 0.000 0.539 244 A N 4.091 127.071 122.820 0.266 0.000 2.407 244 A HA 0.277 4.594 4.320 -0.004 0.000 0.248 244 A C 0.498 178.199 177.584 0.195 0.000 1.082 244 A CA -0.462 51.682 52.037 0.178 0.000 0.785 244 A CB 0.246 19.323 19.000 0.127 0.000 1.020 244 A HN 0.673 nan 8.150 nan 0.000 0.489 245 R N 1.535 122.132 120.500 0.161 0.000 2.449 245 R HA 0.052 4.390 4.340 -0.004 0.000 0.296 245 R C 0.059 176.443 176.300 0.140 0.000 1.047 245 R CA 0.096 56.296 56.100 0.167 0.000 1.018 245 R CB 0.205 30.588 30.300 0.139 0.000 0.962 245 R HN 0.851 nan 8.270 nan 0.000 0.428 246 Q N 2.825 122.716 119.800 0.152 0.000 2.313 246 Q HA -0.031 4.307 4.340 -0.004 0.000 0.266 246 Q C -0.782 175.320 176.000 0.171 0.000 0.989 246 Q CA -0.191 55.686 55.803 0.124 0.000 0.890 246 Q CB 0.851 29.637 28.738 0.081 0.000 1.200 246 Q HN 0.490 nan 8.270 nan 0.000 0.396 247 D N 3.244 123.717 120.400 0.121 0.000 2.401 247 D HA -0.061 4.577 4.640 -0.004 0.000 0.254 247 D C 0.455 176.869 176.300 0.191 0.000 1.192 247 D CA 0.210 54.287 54.000 0.129 0.000 0.885 247 D CB 0.464 41.307 40.800 0.071 0.000 1.147 247 D HN 0.547 nan 8.370 nan 0.000 0.478 248 F N 1.892 121.817 119.950 -0.042 0.000 2.236 248 F HA -0.240 4.284 4.527 -0.004 0.000 0.302 248 F C 2.610 178.358 175.800 -0.086 0.000 1.073 248 F CA 1.114 59.071 58.000 -0.071 0.000 1.336 248 F CB -0.658 38.292 39.000 -0.084 0.000 1.040 248 F HN 0.381 nan 8.300 nan 0.000 0.507 249 S N -0.917 114.821 115.700 0.063 0.000 2.383 249 S HA -0.197 4.271 4.470 -0.004 0.000 0.229 249 S C 0.947 175.502 174.600 -0.075 0.000 1.030 249 S CA 0.799 58.985 58.200 -0.024 0.000 1.002 249 S CB -0.525 62.672 63.200 -0.004 0.000 0.829 249 S HN 0.211 nan 8.310 nan 0.000 0.467 250 K N 1.252 121.618 120.400 -0.057 0.000 2.264 250 K HA 0.549 4.867 4.320 -0.004 0.000 0.277 250 K C -1.192 175.323 176.600 -0.142 0.000 1.067 250 K CA -0.224 56.009 56.287 -0.090 0.000 0.900 250 K CB 1.872 34.342 32.500 -0.051 0.000 1.124 250 K HN 0.102 nan 8.250 nan 0.000 0.469 251 V N 4.945 124.715 119.914 -0.240 0.000 2.383 251 V HA 0.290 4.408 4.120 -0.004 0.000 0.264 251 V C -1.339 174.565 176.094 -0.317 0.000 1.001 251 V CA -0.434 61.728 62.300 -0.229 0.000 0.828 251 V CB 0.890 32.604 31.823 -0.182 0.000 1.069 251 V HN 0.457 nan 8.190 nan 0.000 0.451 252 V N 7.573 127.292 119.914 -0.324 0.000 2.405 252 V HA 0.343 4.460 4.120 -0.004 0.000 0.253 252 V C -1.668 174.294 176.094 -0.220 0.000 0.963 252 V CA -0.899 61.200 62.300 -0.335 0.000 1.003 252 V CB 0.780 32.316 31.823 -0.478 0.000 1.251 252 V HN 0.583 nan 8.190 nan 0.000 0.520 253 P HA -0.046 nan 4.420 nan 0.000 0.214 253 P C -0.892 176.355 177.300 -0.090 0.000 1.163 253 P CA 1.684 64.718 63.100 -0.110 0.000 0.883 253 P CB -0.772 30.871 31.700 -0.095 0.000 0.788 254 P HA -0.006 nan 4.420 nan 0.000 0.225 254 P C 0.598 177.868 177.300 -0.051 0.000 1.156 254 P CA 0.407 63.470 63.100 -0.061 0.000 0.787 254 P CB -0.152 31.514 31.700 -0.056 0.000 0.802 255 L N 2.597 123.764 121.223 -0.092 0.000 2.514 255 L HA 0.043 4.381 4.340 -0.004 0.000 0.280 255 L C 0.796 177.646 176.870 -0.034 0.000 1.223 255 L CA 0.310 55.095 54.840 -0.090 0.000 0.864 255 L CB -0.153 41.769 42.059 -0.229 0.000 1.118 255 L HN 0.043 nan 8.230 nan 0.000 0.494 256 D N 2.980 123.395 120.400 0.026 0.000 2.496 256 D HA 0.054 4.691 4.640 -0.004 0.000 0.283 256 D C 0.513 176.845 176.300 0.053 0.000 1.214 256 D CA -0.465 53.567 54.000 0.054 0.000 1.089 256 D CB 0.269 41.130 40.800 0.102 0.000 1.141 256 D HN 0.546 nan 8.370 nan 0.000 0.580 257 E N -0.029 120.213 120.200 0.070 0.000 2.023 257 E HA -0.179 4.169 4.350 -0.004 0.000 0.196 257 E C 1.532 178.190 176.600 0.097 0.000 1.003 257 E CA 1.475 57.916 56.400 0.068 0.000 0.809 257 E CB -0.153 29.583 29.700 0.060 0.000 0.755 257 E HN 0.391 nan 8.360 nan 0.000 0.449 258 D N -0.610 119.886 120.400 0.160 0.000 2.097 258 D HA -0.109 4.529 4.640 -0.004 0.000 0.197 258 D C 1.899 178.302 176.300 0.173 0.000 0.984 258 D CA 1.270 55.425 54.000 0.258 0.000 0.826 258 D CB -0.661 40.357 40.800 0.363 0.000 0.973 258 D HN 0.302 nan 8.370 nan 0.000 0.460 259 G N 1.165 109.931 108.800 -0.057 0.000 2.476 259 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.218 259 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.218 259 G C 1.715 176.455 174.900 -0.267 0.000 1.164 259 G CA 0.480 45.203 45.100 -0.629 0.000 0.768 259 G HN 0.210 nan 8.290 nan 0.000 0.560 260 R N 0.262 120.699 120.500 -0.105 0.000 2.096 260 R HA -0.051 4.287 4.340 -0.004 0.000 0.235 260 R C 2.948 179.263 176.300 0.026 0.000 1.127 260 R CA 1.290 57.407 56.100 0.027 0.000 0.968 260 R CB -0.518 29.845 30.300 0.106 0.000 0.861 260 R HN 0.466 nan 8.270 nan 0.000 0.440 261 S N 1.308 117.025 115.700 0.029 0.000 2.353 261 S HA -0.168 4.300 4.470 -0.004 0.000 0.222 261 S C 1.986 176.573 174.600 -0.021 0.000 1.035 261 S CA 1.259 59.497 58.200 0.064 0.000 1.025 261 S CB -0.215 63.126 63.200 0.236 0.000 0.902 261 S HN 0.243 nan 8.310 nan 0.000 0.440 262 L N 1.216 122.298 121.223 -0.234 0.000 2.012 262 L HA 0.048 4.386 4.340 -0.004 0.000 0.210 262 L C 2.286 179.095 176.870 -0.101 0.000 1.073 262 L CA 1.897 56.460 54.840 -0.462 0.000 0.748 262 L CB -1.057 40.564 42.059 -0.730 0.000 0.891 262 L HN 0.474 nan 8.230 nan 0.000 0.431 263 L N -0.483 120.753 121.223 0.022 0.000 2.012 263 L HA -0.223 4.115 4.340 -0.004 0.000 0.210 263 L C 2.839 179.774 176.870 0.108 0.000 1.073 263 L CA 2.282 57.186 54.840 0.107 0.000 0.748 263 L CB -1.064 40.992 42.059 -0.005 0.000 0.891 263 L HN 0.651 nan 8.230 nan 0.000 0.431 264 S N -1.386 114.359 115.700 0.074 0.000 2.359 264 S HA -0.298 4.170 4.470 -0.004 0.000 0.224 264 S C 1.910 176.490 174.600 -0.033 0.000 1.035 264 S CA 1.480 59.616 58.200 -0.106 0.000 1.018 264 S CB -0.801 62.162 63.200 -0.394 0.000 0.876 264 S HN 0.678 nan 8.310 nan 0.000 0.448 265 Q N 0.353 120.169 119.800 0.027 0.000 2.124 265 Q HA 0.022 4.360 4.340 -0.004 0.000 0.202 265 Q C 2.373 178.454 176.000 0.134 0.000 0.977 265 Q CA 1.655 57.537 55.803 0.133 0.000 0.850 265 Q CB -0.354 28.442 28.738 0.096 0.000 0.901 265 Q HN 0.648 nan 8.270 nan 0.000 0.429 266 M N -0.152 119.490 119.600 0.070 0.000 2.296 266 M HA -0.097 4.381 4.480 -0.004 0.000 0.265 266 M C 1.117 177.442 176.300 0.042 0.000 1.064 266 M CA 1.067 56.407 55.300 0.066 0.000 1.109 266 M CB 0.203 32.828 32.600 0.041 0.000 1.396 266 M HN 0.145 nan 8.290 nan 0.000 0.430 267 L N -0.912 120.296 121.223 -0.025 0.000 2.984 267 L HA 0.179 4.517 4.340 -0.004 0.000 0.246 267 L C 0.023 176.948 176.870 0.093 0.000 1.268 267 L CA -0.437 54.292 54.840 -0.185 0.000 1.054 267 L CB -0.609 41.258 42.059 -0.318 0.000 1.393 267 L HN 0.159 nan 8.230 nan 0.000 0.532 268 H N -1.647 117.492 119.070 0.115 0.000 2.790 268 H HA -0.025 4.529 4.556 -0.004 0.000 0.358 268 H C 0.564 175.932 175.328 0.067 0.000 1.103 268 H CA 0.536 56.630 56.048 0.076 0.000 1.426 268 H CB 0.921 30.708 29.762 0.042 0.000 1.424 268 H HN 0.041 nan 8.280 nan 0.000 0.599 269 Y N 0.552 120.941 120.300 0.149 0.000 2.153 269 Y HA -0.146 4.402 4.550 -0.004 0.000 0.289 269 Y C 1.198 176.513 175.900 -0.975 0.000 1.127 269 Y CA 1.402 59.379 58.100 -0.205 0.000 1.131 269 Y CB -0.017 38.482 38.460 0.066 0.000 0.995 269 Y HN 0.641 nan 8.280 nan 0.000 0.505 270 D N 0.643 120.697 120.400 -0.577 0.000 2.358 270 D HA 0.029 4.667 4.640 -0.004 0.000 0.258 270 D C -1.951 174.077 176.300 -0.454 0.000 1.223 270 D CA -1.922 51.514 54.000 -0.940 0.000 0.886 270 D CB 1.225 41.850 40.800 -0.291 0.000 1.120 270 D HN 0.022 nan 8.370 nan 0.000 0.482 271 P HA -0.144 nan 4.420 nan 0.000 0.217 271 P C 0.700 177.955 177.300 -0.074 0.000 1.148 271 P CA 0.971 63.990 63.100 -0.135 0.000 0.828 271 P CB 0.289 31.976 31.700 -0.021 0.000 0.783 272 N N -0.907 117.752 118.700 -0.069 0.000 2.300 272 N HA -0.073 4.665 4.740 -0.004 0.000 0.179 272 N C 1.497 176.949 175.510 -0.097 0.000 1.016 272 N CA 0.954 53.977 53.050 -0.045 0.000 0.876 272 N CB -0.421 38.067 38.487 0.001 0.000 0.979 272 N HN 0.221 nan 8.380 nan 0.000 0.432 273 K N 0.935 121.220 120.400 -0.192 0.000 2.116 273 K HA 0.036 4.354 4.320 -0.004 0.000 0.203 273 K C 0.799 177.179 176.600 -0.366 0.000 1.052 273 K CA -0.061 55.999 56.287 -0.378 0.000 0.952 273 K CB 0.032 32.084 32.500 -0.746 0.000 0.729 273 K HN 0.129 nan 8.250 nan 0.000 0.446 274 R N 1.681 122.056 120.500 -0.210 0.000 2.619 274 R HA -0.044 4.294 4.340 -0.004 0.000 0.268 274 R C 0.315 176.622 176.300 0.012 0.000 0.990 274 R CA 0.012 56.104 56.100 -0.014 0.000 1.092 274 R CB 0.103 30.449 30.300 0.076 0.000 0.935 274 R HN 0.116 nan 8.270 nan 0.000 0.415 275 I N 2.693 123.303 120.570 0.067 0.000 2.754 275 I HA -0.058 4.110 4.170 -0.004 0.000 0.285 275 I C 0.291 176.463 176.117 0.091 0.000 1.166 275 I CA 0.458 61.805 61.300 0.078 0.000 1.417 275 I CB 0.784 38.843 38.000 0.098 0.000 1.382 275 I HN 0.786 nan 8.210 nan 0.000 0.588 276 S N 5.668 121.423 115.700 0.092 0.000 2.610 276 S HA 0.463 4.931 4.470 -0.004 0.000 0.273 276 S C 0.952 175.616 174.600 0.106 0.000 1.274 276 S CA -0.203 58.063 58.200 0.109 0.000 1.023 276 S CB 1.725 64.985 63.200 0.099 0.000 0.962 276 S HN 0.827 nan 8.310 nan 0.000 0.523 277 A N 2.344 125.226 122.820 0.103 0.000 1.865 277 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 277 A C 2.175 179.784 177.584 0.042 0.000 1.191 277 A CA 1.917 53.982 52.037 0.045 0.000 0.623 277 A CB -1.090 17.894 19.000 -0.027 0.000 0.826 277 A HN 0.956 nan 8.150 nan 0.000 0.444 278 K N -0.624 119.809 120.400 0.054 0.000 2.044 278 K HA -0.184 4.133 4.320 -0.004 0.000 0.210 278 K C 2.142 178.792 176.600 0.082 0.000 1.049 278 K CA 1.440 57.760 56.287 0.054 0.000 0.927 278 K CB -0.321 32.215 32.500 0.060 0.000 0.713 278 K HN 0.433 nan 8.250 nan 0.000 0.443 279 A N 0.487 123.366 122.820 0.098 0.000 2.015 279 A HA -0.026 4.292 4.320 -0.004 0.000 0.219 279 A C 2.160 179.851 177.584 0.178 0.000 1.163 279 A CA 1.580 53.692 52.037 0.124 0.000 0.646 279 A CB -0.456 18.610 19.000 0.111 0.000 0.806 279 A HN 0.446 nan 8.150 nan 0.000 0.448 280 A N -0.353 122.570 122.820 0.172 0.000 2.014 280 A HA 0.099 4.417 4.320 -0.004 0.000 0.218 280 A C 1.988 179.782 177.584 0.350 0.000 1.163 280 A CA 1.103 53.289 52.037 0.249 0.000 0.652 280 A CB -0.464 18.647 19.000 0.184 0.000 0.808 280 A HN 0.460 nan 8.150 nan 0.000 0.449 281 L N -1.089 120.250 121.223 0.194 0.000 2.291 281 L HA -0.090 4.248 4.340 -0.004 0.000 0.214 281 L C 2.767 179.819 176.870 0.304 0.000 1.120 281 L CA 0.812 55.753 54.840 0.168 0.000 0.799 281 L CB -0.247 41.832 42.059 0.033 0.000 0.925 281 L HN 0.417 nan 8.230 nan 0.000 0.446 282 A N -2.140 120.843 122.820 0.272 0.000 2.081 282 A HA -0.076 4.242 4.320 -0.004 0.000 0.214 282 A C 1.117 178.864 177.584 0.272 0.000 1.158 282 A CA -0.036 52.141 52.037 0.232 0.000 0.724 282 A CB -0.502 18.594 19.000 0.160 0.000 0.826 282 A HN 0.321 nan 8.150 nan 0.000 0.463 283 H N 0.803 120.041 119.070 0.282 0.000 3.064 283 H HA 0.006 4.559 4.556 -0.004 0.000 0.329 283 H C -1.683 173.783 175.328 0.230 0.000 1.020 283 H CA -0.595 55.602 56.048 0.249 0.000 1.402 283 H CB 0.929 30.851 29.762 0.266 0.000 1.379 283 H HN 0.037 nan 8.280 nan 0.000 0.594 284 P HA -0.173 nan 4.420 nan 0.000 0.221 284 P C 1.363 178.700 177.300 0.062 0.000 1.145 284 P CA 0.807 63.859 63.100 -0.079 0.000 0.795 284 P CB -0.196 31.392 31.700 -0.186 0.000 0.775 285 F N -0.497 119.482 119.950 0.049 0.000 2.202 285 F HA -0.157 4.368 4.527 -0.004 0.000 0.301 285 F C 1.474 177.143 175.800 -0.218 0.000 1.082 285 F CA 1.453 59.403 58.000 -0.083 0.000 1.313 285 F CB -0.605 38.289 39.000 -0.178 0.000 1.024 285 F HN -0.178 nan 8.300 nan 0.000 0.495 286 F N 0.650 120.619 119.950 0.033 0.000 2.765 286 F HA 0.065 4.590 4.527 -0.004 0.000 0.302 286 F C 2.306 177.959 175.800 -0.245 0.000 1.111 286 F CA 0.470 58.359 58.000 -0.184 0.000 1.359 286 F CB -1.071 37.900 39.000 -0.049 0.000 1.097 286 F HN 0.165 nan 8.300 nan 0.000 0.577 287 Q N 0.702 120.492 119.800 -0.015 0.000 2.181 287 Q HA -0.224 4.114 4.340 -0.004 0.000 0.205 287 Q C 0.576 176.516 176.000 -0.100 0.000 0.980 287 Q CA 2.242 58.018 55.803 -0.045 0.000 0.862 287 Q CB -0.684 28.038 28.738 -0.027 0.000 0.905 287 Q HN 0.397 nan 8.270 nan 0.000 0.429 288 D N 0.341 120.658 120.400 -0.139 0.000 2.339 288 D HA 0.071 4.708 4.640 -0.004 0.000 0.217 288 D C 0.421 176.623 176.300 -0.164 0.000 1.050 288 D CA -0.216 53.701 54.000 -0.139 0.000 0.856 288 D CB 0.158 40.877 40.800 -0.136 0.000 0.922 288 D HN 0.126 nan 8.370 nan 0.000 0.518 289 V N 1.224 121.008 119.914 -0.217 0.000 2.814 289 V HA 0.194 4.311 4.120 -0.004 0.000 0.307 289 V C 0.653 176.633 176.094 -0.191 0.000 1.089 289 V CA 1.045 63.199 62.300 -0.242 0.000 1.212 289 V CB 0.823 32.397 31.823 -0.416 0.000 0.912 289 V HN 0.589 nan 8.190 nan 0.000 0.497 290 T N 3.187 117.660 114.554 -0.136 0.000 2.645 290 T HA 0.511 4.859 4.350 -0.004 0.000 0.273 290 T C -0.564 174.102 174.700 -0.058 0.000 0.960 290 T CA -0.820 61.227 62.100 -0.089 0.000 1.051 290 T CB 1.449 70.275 68.868 -0.069 0.000 1.366 290 T HN 0.570 nan 8.240 nan 0.000 0.536 291 K N 2.058 122.435 120.400 -0.038 0.000 2.624 291 K HA 0.497 4.815 4.320 -0.004 0.000 0.200 291 K C -2.663 173.913 176.600 -0.041 0.000 1.036 291 K CA -1.620 54.651 56.287 -0.026 0.000 1.029 291 K CB 0.393 32.893 32.500 -0.000 0.000 1.317 291 K HN 0.418 nan 8.250 nan 0.000 0.555 292 P HA 0.124 nan 4.420 nan 0.000 0.274 292 P C -1.013 176.249 177.300 -0.064 0.000 1.256 292 P CA -0.708 62.356 63.100 -0.061 0.000 0.795 292 P CB 0.834 32.490 31.700 -0.073 0.000 1.038 293 V N 1.287 121.178 119.914 -0.039 0.000 2.427 293 V HA 0.326 4.444 4.120 -0.004 0.000 0.286 293 V C -2.059 174.020 176.094 -0.027 0.000 1.034 293 V CA -1.923 60.355 62.300 -0.037 0.000 0.893 293 V CB 0.671 32.481 31.823 -0.021 0.000 0.982 293 V HN 0.576 nan 8.190 nan 0.000 0.452 294 P HA 0.080 nan 4.420 nan 0.000 0.263 294 P C 0.824 178.084 177.300 -0.066 0.000 1.195 294 P CA 0.171 63.220 63.100 -0.085 0.000 0.762 294 P CB 0.375 31.964 31.700 -0.185 0.000 0.799 295 H N 3.867 123.021 119.070 0.140 0.000 2.650 295 H HA -0.116 4.438 4.556 -0.004 0.000 0.297 295 H C 0.772 176.149 175.328 0.083 0.000 1.038 295 H CA 0.707 56.812 56.048 0.094 0.000 1.103 295 H CB -1.191 28.622 29.762 0.085 0.000 1.451 295 H HN 0.253 nan 8.280 nan 0.000 0.680 296 L N 0.377 121.706 121.223 0.176 0.000 2.482 296 L HA 0.157 4.494 4.340 -0.004 0.000 0.242 296 L C 2.216 179.120 176.870 0.058 0.000 1.210 296 L CA -0.296 54.624 54.840 0.134 0.000 0.819 296 L CB 0.419 42.588 42.059 0.183 0.000 1.203 296 L HN 0.214 nan 8.230 nan 0.000 0.495 297 R N 0.255 120.791 120.500 0.061 0.000 2.366 297 R HA 0.027 4.365 4.340 -0.004 0.000 0.201 297 R C -0.248 176.084 176.300 0.054 0.000 1.057 297 R CA -0.033 56.096 56.100 0.048 0.000 1.086 297 R CB -0.617 29.714 30.300 0.051 0.000 0.914 297 R HN 0.426 nan 8.270 nan 0.000 0.476 298 L N 0.000 121.262 121.223 0.064 0.000 2.949 298 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 298 L CA 0.000 54.897 54.840 0.095 0.000 0.813 298 L CB 0.000 42.089 42.059 0.051 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502