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 1qmz_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 TKPVPHL 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 0.000 174.627 174.600 0.045 0.000 1.055 0 S CA 0.000 58.214 58.200 0.023 0.000 1.107 0 S CB 0.000 63.230 63.200 0.050 0.000 0.593 1 M N 2.072 121.688 119.600 0.026 0.000 2.404 1 M HA 0.420 4.900 4.480 -0.000 0.000 0.271 1 M C 1.555 177.862 176.300 0.012 0.000 1.128 1 M CA 0.183 55.517 55.300 0.056 0.000 0.982 1 M CB -0.392 32.140 32.600 -0.113 0.000 1.445 1 M HN 0.553 nan 8.290 nan 0.000 0.495 2 E N 1.722 121.896 120.200 -0.045 0.000 2.110 2 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 2 E C 0.587 177.110 176.600 -0.128 0.000 0.988 2 E CA 1.071 57.429 56.400 -0.070 0.000 0.804 2 E CB 0.245 29.908 29.700 -0.062 0.000 0.745 2 E HN 0.452 nan 8.360 nan 0.000 0.458 3 N N 0.094 118.642 118.700 -0.253 0.000 2.434 3 N HA 0.024 4.764 4.740 -0.000 0.000 0.196 3 N C -0.855 174.320 175.510 -0.559 0.000 1.183 3 N CA 0.416 53.226 53.050 -0.401 0.000 0.849 3 N CB -0.045 38.167 38.487 -0.458 0.000 0.992 3 N HN 0.034 nan 8.380 nan 0.000 0.460 4 F N 0.215 120.107 119.950 -0.097 0.000 2.520 4 F HA 0.342 4.869 4.527 -0.000 0.000 0.322 4 F C 0.473 176.209 175.800 -0.108 0.000 1.103 4 F CA -1.141 56.798 58.000 -0.102 0.000 0.926 4 F CB 1.685 40.612 39.000 -0.121 0.000 1.154 4 F HN -0.262 nan 8.300 nan 0.000 0.453 5 Q N 3.038 122.904 119.800 0.110 0.000 2.347 5 Q HA 0.331 4.671 4.340 -0.000 0.000 0.262 5 Q C -0.958 175.041 176.000 -0.001 0.000 0.980 5 Q CA -0.666 55.148 55.803 0.020 0.000 0.867 5 Q CB 0.964 29.699 28.738 -0.006 0.000 1.242 5 Q HN 0.459 nan 8.270 nan 0.000 0.453 6 K N 2.444 122.806 120.400 -0.064 0.000 2.447 6 K HA 0.035 4.354 4.320 -0.000 0.000 0.281 6 K C 0.121 176.691 176.600 -0.049 0.000 1.031 6 K CA -0.095 56.128 56.287 -0.107 0.000 1.019 6 K CB 0.861 33.198 32.500 -0.271 0.000 0.918 6 K HN 0.495 nan 8.250 nan 0.000 0.476 7 V N 2.718 122.621 119.914 -0.019 0.000 2.788 7 V HA -0.025 4.095 4.120 -0.000 0.000 0.241 7 V C 0.058 176.164 176.094 0.021 0.000 1.083 7 V CA 0.929 63.219 62.300 -0.016 0.000 1.103 7 V CB -0.153 31.636 31.823 -0.057 0.000 0.800 7 V HN 0.973 nan 8.190 nan 0.000 0.476 8 E N -1.528 118.716 120.200 0.074 0.000 2.389 8 E HA 0.283 4.633 4.350 -0.000 0.000 0.281 8 E C -1.335 175.374 176.600 0.182 0.000 1.072 8 E CA -0.956 55.512 56.400 0.113 0.000 0.845 8 E CB 0.944 30.681 29.700 0.062 0.000 1.239 8 E HN -0.212 nan 8.360 nan 0.000 0.434 9 K N 1.818 122.317 120.400 0.164 0.000 2.451 9 K HA 0.167 4.487 4.320 -0.000 0.000 0.280 9 K C 0.045 176.662 176.600 0.028 0.000 1.020 9 K CA 0.358 56.680 56.287 0.058 0.000 1.008 9 K CB 0.623 33.135 32.500 0.020 0.000 0.917 9 K HN 0.644 nan 8.250 nan 0.000 0.478 10 I N 0.754 121.320 120.570 -0.007 0.000 4.312 10 I HA 0.112 4.282 4.170 -0.000 0.000 0.324 10 I C 0.734 176.836 176.117 -0.026 0.000 1.298 10 I CA 0.114 61.429 61.300 0.025 0.000 1.231 10 I CB 0.887 38.934 38.000 0.079 0.000 1.152 10 I HN 0.714 nan 8.210 nan 0.000 0.421 11 G N 0.494 109.253 108.800 -0.068 0.000 2.451 11 G HA2 0.378 4.337 3.960 -0.000 0.000 0.292 11 G HA3 0.378 4.337 3.960 -0.000 0.000 0.292 11 G C -1.844 172.987 174.900 -0.114 0.000 1.427 11 G CA -0.379 44.673 45.100 -0.079 0.000 0.792 11 G HN 0.033 nan 8.290 nan 0.000 0.498 12 E N -1.566 118.579 120.200 -0.091 0.000 2.445 12 E HA 0.790 5.139 4.350 -0.000 0.000 0.273 12 E C -0.012 176.548 176.600 -0.068 0.000 0.961 12 E CA -0.252 56.090 56.400 -0.096 0.000 0.807 12 E CB 2.357 32.005 29.700 -0.086 0.000 1.362 12 E HN 1.422 nan 8.360 nan 0.000 0.453 13 G N -0.686 108.081 108.800 -0.055 0.000 2.340 13 G HA2 0.166 4.126 3.960 -0.000 0.000 0.299 13 G HA3 0.166 4.126 3.960 -0.000 0.000 0.299 13 G C 0.372 175.253 174.900 -0.031 0.000 1.291 13 G CA 0.160 45.240 45.100 -0.034 0.000 0.841 13 G HN 0.529 nan 8.290 nan 0.000 0.500 14 T N -0.111 114.436 114.554 -0.012 0.000 2.397 14 T HA -0.348 4.002 4.350 -0.000 0.000 0.236 14 T C 1.581 176.141 174.700 -0.233 0.000 1.393 14 T CA 2.640 64.685 62.100 -0.091 0.000 1.148 14 T CB -0.574 68.382 68.868 0.148 0.000 0.853 14 T HN 0.449 nan 8.240 nan 0.000 0.419 15 Y N 2.338 122.620 120.300 -0.030 0.000 2.583 15 Y HA 0.533 5.083 4.550 -0.000 0.000 0.294 15 Y C 1.537 177.414 175.900 -0.037 0.000 1.170 15 Y CA -0.116 57.966 58.100 -0.030 0.000 1.265 15 Y CB 0.287 38.729 38.460 -0.029 0.000 1.119 15 Y HN 0.712 nan 8.280 nan 0.000 0.522 16 G N -1.354 107.471 108.800 0.042 0.000 2.198 16 G HA2 0.249 4.208 3.960 -0.000 0.000 0.057 16 G HA3 0.249 4.208 3.960 -0.000 0.000 0.057 16 G C -1.116 173.767 174.900 -0.028 0.000 0.803 16 G CA -0.018 45.090 45.100 0.014 0.000 1.140 16 G HN -0.075 nan 8.290 nan 0.000 0.405 17 V N -0.793 119.086 119.914 -0.059 0.000 3.279 17 V HA 0.627 4.746 4.120 -0.000 0.000 0.296 17 V C -1.008 174.959 176.094 -0.211 0.000 1.470 17 V CA -0.540 61.648 62.300 -0.187 0.000 1.065 17 V CB 1.881 33.487 31.823 -0.361 0.000 1.124 17 V HN 1.018 nan 8.190 nan 0.000 0.461 18 V N 1.439 121.175 119.914 -0.296 0.000 2.487 18 V HA 0.635 4.755 4.120 -0.000 0.000 0.298 18 V C -1.436 174.474 176.094 -0.307 0.000 1.028 18 V CA -0.665 61.523 62.300 -0.186 0.000 0.860 18 V CB 1.393 33.174 31.823 -0.071 0.000 0.991 18 V HN 0.727 nan 8.190 nan 0.000 0.427 19 Y N 1.796 122.146 120.300 0.083 0.000 2.524 19 Y HA 0.549 5.098 4.550 -0.000 0.000 0.344 19 Y C 0.198 176.138 175.900 0.068 0.000 1.012 19 Y CA -1.114 57.024 58.100 0.063 0.000 1.068 19 Y CB 1.708 40.193 38.460 0.042 0.000 1.249 19 Y HN 0.491 nan 8.280 nan 0.000 0.468 20 K N 1.914 122.448 120.400 0.224 0.000 2.248 20 K HA 0.802 5.122 4.320 -0.000 0.000 0.281 20 K C -1.075 175.536 176.600 0.018 0.000 1.054 20 K CA -0.119 56.211 56.287 0.073 0.000 0.903 20 K CB 0.438 32.893 32.500 -0.076 0.000 1.077 20 K HN 0.877 nan 8.250 nan 0.000 0.474 21 A N 4.132 126.940 122.820 -0.020 0.000 2.530 21 A HA 0.722 5.042 4.320 -0.000 0.000 0.288 21 A C -1.449 176.146 177.584 0.017 0.000 1.172 21 A CA -1.114 50.920 52.037 -0.005 0.000 0.733 21 A CB 1.263 20.256 19.000 -0.013 0.000 1.320 21 A HN 0.913 nan 8.150 nan 0.000 0.419 22 R N 0.734 121.287 120.500 0.088 0.000 2.673 22 R HA 0.492 4.832 4.340 -0.000 0.000 0.281 22 R C -1.073 175.331 176.300 0.173 0.000 0.991 22 R CA -0.839 55.322 56.100 0.102 0.000 0.896 22 R CB 1.262 31.570 30.300 0.014 0.000 1.201 22 R HN 0.560 nan 8.270 nan 0.000 0.457 23 N N 2.509 121.298 118.700 0.148 0.000 2.427 23 N HA -0.012 4.728 4.740 -0.000 0.000 0.269 23 N C 0.038 175.505 175.510 -0.071 0.000 1.235 23 N CA 0.212 53.242 53.050 -0.034 0.000 0.934 23 N CB 0.940 39.413 38.487 -0.023 0.000 1.121 23 N HN 0.662 nan 8.380 nan 0.000 0.480 24 K N 3.042 123.374 120.400 -0.112 0.000 2.209 24 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 24 K C 1.370 177.920 176.600 -0.084 0.000 1.048 24 K CA 1.060 57.295 56.287 -0.086 0.000 0.940 24 K CB 0.306 32.749 32.500 -0.096 0.000 0.729 24 K HN 0.542 nan 8.250 nan 0.000 0.451 25 L N -0.300 120.858 121.223 -0.107 0.000 2.316 25 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 25 L C 2.286 179.119 176.870 -0.061 0.000 1.070 25 L CA 1.013 55.802 54.840 -0.084 0.000 0.820 25 L CB -0.067 41.932 42.059 -0.099 0.000 0.992 25 L HN 0.217 nan 8.230 nan 0.000 0.466 26 T N -4.769 109.749 114.554 -0.059 0.000 3.001 26 T HA 0.307 4.657 4.350 -0.000 0.000 0.251 26 T C 1.463 176.153 174.700 -0.017 0.000 1.040 26 T CA 0.520 62.600 62.100 -0.032 0.000 0.985 26 T CB 0.963 69.816 68.868 -0.025 0.000 1.011 26 T HN 0.375 nan 8.240 nan 0.000 0.509 27 G N 1.507 110.297 108.800 -0.017 0.000 2.225 27 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 27 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 27 G C -0.084 174.825 174.900 0.015 0.000 0.988 27 G CA 0.222 45.319 45.100 -0.004 0.000 0.625 27 G HN 0.849 nan 8.290 nan 0.000 0.527 28 E N 0.507 120.726 120.200 0.031 0.000 2.442 28 E HA 0.330 4.679 4.350 -0.000 0.000 0.262 28 E C 0.172 176.819 176.600 0.077 0.000 1.004 28 E CA -0.068 56.369 56.400 0.061 0.000 0.928 28 E CB 0.537 30.284 29.700 0.079 0.000 0.937 28 E HN 0.184 nan 8.360 nan 0.000 0.446 29 V N 5.722 125.677 119.914 0.069 0.000 2.427 29 V HA 0.341 4.461 4.120 -0.000 0.000 0.286 29 V C 0.221 176.380 176.094 0.109 0.000 1.034 29 V CA -0.322 61.988 62.300 0.016 0.000 0.893 29 V CB 1.103 32.879 31.823 -0.080 0.000 0.982 29 V HN 0.580 nan 8.190 nan 0.000 0.452 30 V N 1.942 121.920 119.914 0.107 0.000 3.156 30 V HA 1.045 5.165 4.120 -0.000 0.000 0.310 30 V C -0.308 175.921 176.094 0.225 0.000 1.234 30 V CA -1.050 61.361 62.300 0.184 0.000 1.065 30 V CB 2.028 33.913 31.823 0.104 0.000 1.088 30 V HN 1.029 nan 8.190 nan 0.000 0.451 31 A N 1.639 124.621 122.820 0.271 0.000 2.304 31 A HA 0.849 5.168 4.320 -0.000 0.000 0.314 31 A C -0.807 176.918 177.584 0.235 0.000 1.187 31 A CA -0.599 51.606 52.037 0.280 0.000 0.810 31 A CB 0.729 19.883 19.000 0.257 0.000 1.183 31 A HN 0.916 nan 8.150 nan 0.000 0.487 32 L N 2.559 123.896 121.223 0.190 0.000 2.272 32 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 32 L C 0.266 177.312 176.870 0.292 0.000 1.032 32 L CA -0.443 54.509 54.840 0.187 0.000 0.810 32 L CB 1.582 43.730 42.059 0.147 0.000 1.205 32 L HN 0.786 nan 8.230 nan 0.000 0.422 33 K N 5.023 125.607 120.400 0.306 0.000 2.334 33 K HA 0.243 4.563 4.320 -0.000 0.000 0.265 33 K C -0.435 176.263 176.600 0.164 0.000 1.039 33 K CA -0.665 55.763 56.287 0.235 0.000 0.920 33 K CB 1.000 33.682 32.500 0.303 0.000 1.160 33 K HN 0.354 nan 8.250 nan 0.000 0.451 34 K N 6.340 126.802 120.400 0.104 0.000 2.312 34 K HA 0.172 4.492 4.320 -0.000 0.000 0.287 34 K C -0.841 175.704 176.600 -0.091 0.000 1.062 34 K CA -0.291 55.915 56.287 -0.135 0.000 0.934 34 K CB 0.477 32.950 32.500 -0.044 0.000 1.027 34 K HN 0.669 nan 8.250 nan 0.000 0.478 35 I N 5.853 126.330 120.570 -0.155 0.000 2.354 35 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 35 I C 0.234 176.322 176.117 -0.049 0.000 1.007 35 I CA -0.750 60.523 61.300 -0.045 0.000 1.167 35 I CB 1.368 39.319 38.000 -0.081 0.000 1.320 35 I HN 0.454 nan 8.210 nan 0.000 0.458 36 R N 5.864 126.384 120.500 0.033 0.000 2.390 36 R HA 0.475 4.815 4.340 -0.000 0.000 0.291 36 R C 0.080 176.420 176.300 0.068 0.000 1.070 36 R CA -0.244 55.873 56.100 0.027 0.000 1.014 36 R CB 1.327 31.646 30.300 0.033 0.000 1.007 36 R HN 0.610 nan 8.270 nan 0.000 0.466 37 L N 0.840 122.091 121.223 0.047 0.000 2.675 37 L HA 0.371 4.711 4.340 -0.000 0.000 0.190 37 L C 0.143 177.044 176.870 0.052 0.000 1.372 37 L CA -0.382 54.493 54.840 0.059 0.000 2.736 37 L CB 0.160 42.258 42.059 0.066 0.000 2.582 37 L HN 0.655 nan 8.230 nan 0.000 1.043 38 D N -1.852 118.574 120.400 0.044 0.000 5.058 38 D HA -0.034 4.606 4.640 -0.000 0.000 0.132 38 D C -1.009 175.310 176.300 0.032 0.000 0.612 38 D CA 0.604 54.625 54.000 0.035 0.000 0.923 38 D CB -0.431 40.389 40.800 0.033 0.000 0.738 38 D HN 0.526 nan 8.370 nan 0.000 0.597 39 T N -0.132 114.440 114.554 0.030 0.000 2.913 39 T HA 0.360 4.710 4.350 -0.000 0.000 0.341 39 T C -1.478 173.236 174.700 0.023 0.000 1.855 39 T CA -0.484 61.632 62.100 0.026 0.000 1.049 39 T CB 2.122 71.002 68.868 0.020 0.000 1.769 39 T HN 0.445 nan 8.240 nan 0.000 0.511 40 E N 0.783 120.996 120.200 0.022 0.000 2.230 40 E HA -0.176 4.174 4.350 -0.000 0.000 0.206 40 E C -0.051 176.562 176.600 0.022 0.000 1.309 40 E CA 1.646 58.058 56.400 0.020 0.000 0.697 40 E CB -1.443 28.267 29.700 0.016 0.000 1.146 40 E HN 0.863 nan 8.360 nan 0.000 0.363 41 T N -1.450 113.120 114.554 0.027 0.000 2.644 41 T HA 0.243 4.593 4.350 -0.000 0.000 0.288 41 T C 0.403 175.124 174.700 0.035 0.000 1.332 41 T CA -0.851 61.269 62.100 0.032 0.000 1.077 41 T CB 0.452 69.343 68.868 0.038 0.000 1.799 41 T HN -0.069 nan 8.240 nan 0.000 0.451 42 E N 0.804 121.030 120.200 0.044 0.000 2.465 42 E HA 0.406 4.756 4.350 -0.000 0.000 0.195 42 E C 1.070 177.692 176.600 0.038 0.000 1.028 42 E CA 0.672 57.097 56.400 0.040 0.000 0.899 42 E CB 0.097 29.825 29.700 0.046 0.000 1.032 42 E HN 0.944 nan 8.360 nan 0.000 0.468 43 G N 0.760 109.585 108.800 0.042 0.000 2.525 43 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 43 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 43 G C -0.012 174.911 174.900 0.039 0.000 1.238 43 G CA -0.242 44.884 45.100 0.045 0.000 0.926 43 G HN 0.097 nan 8.290 nan 0.000 0.574 44 V N 3.012 122.942 119.914 0.026 0.000 2.521 44 V HA 0.374 4.494 4.120 -0.000 0.000 0.286 44 V C -1.361 174.699 176.094 -0.056 0.000 1.034 44 V CA -0.307 61.978 62.300 -0.026 0.000 1.045 44 V CB 0.915 32.694 31.823 -0.074 0.000 0.974 44 V HN 0.613 nan 8.190 nan 0.000 0.480 45 P HA 0.053 nan 4.420 nan 0.000 0.264 45 P C 0.979 178.186 177.300 -0.155 0.000 1.193 45 P CA 0.214 63.226 63.100 -0.146 0.000 0.763 45 P CB 0.604 32.054 31.700 -0.416 0.000 0.810 46 S N 1.533 117.182 115.700 -0.085 0.000 2.383 46 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 46 S C 1.998 176.536 174.600 -0.104 0.000 1.030 46 S CA 1.909 60.068 58.200 -0.069 0.000 1.002 46 S CB -1.611 61.576 63.200 -0.022 0.000 0.829 46 S HN 0.581 nan 8.310 nan 0.000 0.467 47 T N 1.782 116.246 114.554 -0.150 0.000 2.737 47 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 47 T C 1.891 176.487 174.700 -0.175 0.000 1.040 47 T CA 1.869 63.877 62.100 -0.153 0.000 1.142 47 T CB -0.900 67.869 68.868 -0.165 0.000 0.861 47 T HN 0.607 nan 8.240 nan 0.000 0.456 48 A N 0.509 123.179 122.820 -0.250 0.000 1.930 48 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 48 A C 2.395 179.898 177.584 -0.135 0.000 1.175 48 A CA 1.333 53.254 52.037 -0.194 0.000 0.627 48 A CB -0.752 18.099 19.000 -0.249 0.000 0.815 48 A HN 0.627 nan 8.150 nan 0.000 0.443 49 I N -0.807 119.686 120.570 -0.128 0.000 2.226 49 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 49 I C 2.791 178.868 176.117 -0.066 0.000 1.100 49 I CA 1.260 62.502 61.300 -0.097 0.000 1.374 49 I CB -0.158 37.793 38.000 -0.081 0.000 1.057 49 I HN 0.296 nan 8.210 nan 0.000 0.413 50 R N 0.022 120.490 120.500 -0.053 0.000 2.075 50 R HA -0.191 4.148 4.340 -0.000 0.000 0.232 50 R C 2.208 178.504 176.300 -0.006 0.000 1.126 50 R CA 1.484 57.569 56.100 -0.024 0.000 0.963 50 R CB -0.343 29.948 30.300 -0.015 0.000 0.858 50 R HN 0.411 nan 8.270 nan 0.000 0.435 51 E N 1.123 121.320 120.200 -0.004 0.000 2.051 51 E HA -0.183 4.166 4.350 -0.000 0.000 0.192 51 E C 1.933 178.534 176.600 0.002 0.000 0.991 51 E CA 1.144 57.572 56.400 0.048 0.000 0.799 51 E CB -0.002 29.736 29.700 0.064 0.000 0.748 51 E HN 0.240 nan 8.360 nan 0.000 0.449 52 I N 1.088 121.633 120.570 -0.042 0.000 2.142 52 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 52 I C 2.667 178.740 176.117 -0.074 0.000 1.078 52 I CA 1.537 62.790 61.300 -0.078 0.000 1.343 52 I CB -0.337 37.600 38.000 -0.105 0.000 1.046 52 I HN 0.180 nan 8.210 nan 0.000 0.405 53 S N 1.100 116.765 115.700 -0.059 0.000 2.402 53 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 53 S C 1.950 176.523 174.600 -0.045 0.000 1.021 53 S CA 0.805 58.976 58.200 -0.049 0.000 0.974 53 S CB -0.774 62.404 63.200 -0.037 0.000 0.800 53 S HN 0.375 nan 8.310 nan 0.000 0.484 54 L N 0.166 121.366 121.223 -0.037 0.000 2.109 54 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 54 L C 2.414 179.206 176.870 -0.130 0.000 1.086 54 L CA 0.464 55.280 54.840 -0.040 0.000 0.760 54 L CB -0.645 41.433 42.059 0.030 0.000 0.910 54 L HN 0.256 nan 8.230 nan 0.000 0.437 55 L N 0.329 121.439 121.223 -0.188 0.000 2.046 55 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 55 L C 2.570 179.346 176.870 -0.156 0.000 1.077 55 L CA 1.702 56.389 54.840 -0.255 0.000 0.747 55 L CB -0.877 41.066 42.059 -0.194 0.000 0.896 55 L HN 0.204 nan 8.230 nan 0.000 0.432 56 K N -0.317 120.019 120.400 -0.107 0.000 2.211 56 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 56 K C 1.315 177.887 176.600 -0.047 0.000 1.047 56 K CA 1.071 57.315 56.287 -0.073 0.000 0.935 56 K CB -0.082 32.383 32.500 -0.058 0.000 0.728 56 K HN 0.475 nan 8.250 nan 0.000 0.452 57 E N 0.436 120.613 120.200 -0.038 0.000 2.419 57 E HA 0.118 4.468 4.350 -0.000 0.000 0.190 57 E C -0.363 176.248 176.600 0.018 0.000 1.040 57 E CA -0.088 56.315 56.400 0.006 0.000 0.900 57 E CB 0.257 29.974 29.700 0.027 0.000 1.054 57 E HN 0.110 nan 8.360 nan 0.000 0.462 58 L N 1.969 123.175 121.223 -0.029 0.000 2.457 58 L HA 0.263 4.603 4.340 -0.000 0.000 0.252 58 L C -0.438 176.377 176.870 -0.091 0.000 1.132 58 L CA -0.342 54.500 54.840 0.004 0.000 0.938 58 L CB 0.730 42.715 42.059 -0.123 0.000 1.246 58 L HN 0.042 nan 8.230 nan 0.000 0.476 59 N N 2.266 120.905 118.700 -0.101 0.000 2.527 59 N HA 0.269 5.008 4.740 -0.000 0.000 0.236 59 N C -1.176 174.075 175.510 -0.432 0.000 0.999 59 N CA -0.288 52.654 53.050 -0.180 0.000 0.935 59 N CB 0.751 39.190 38.487 -0.080 0.000 1.132 59 N HN 0.558 nan 8.380 nan 0.000 0.511 60 H N 2.773 121.532 119.070 -0.518 0.000 3.064 60 H HA 0.315 4.871 4.556 -0.000 0.000 0.352 60 H C -2.219 172.903 175.328 -0.342 0.000 1.260 60 H CA -1.107 54.548 56.048 -0.654 0.000 1.160 60 H CB 1.991 31.112 29.762 -1.069 0.000 1.879 60 H HN 0.276 nan 8.280 nan 0.000 0.544 61 P HA -0.035 nan 4.420 nan 0.000 0.222 61 P C -0.284 176.951 177.300 -0.109 0.000 1.147 61 P CA 1.234 64.140 63.100 -0.324 0.000 0.790 61 P CB 0.193 31.674 31.700 -0.365 0.000 0.780 62 N N -0.845 117.932 118.700 0.128 0.000 2.321 62 N HA 0.237 4.977 4.740 -0.000 0.000 0.242 62 N C -0.310 175.241 175.510 0.068 0.000 1.141 62 N CA -0.053 53.057 53.050 0.100 0.000 0.864 62 N CB 0.112 38.655 38.487 0.094 0.000 1.100 62 N HN 0.130 nan 8.380 nan 0.000 0.510 63 I N 0.626 121.226 120.570 0.049 0.000 2.478 63 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 63 I C -0.119 176.016 176.117 0.028 0.000 1.042 63 I CA -1.179 60.155 61.300 0.058 0.000 1.067 63 I CB 2.042 40.052 38.000 0.016 0.000 1.233 63 I HN -0.226 nan 8.210 nan 0.000 0.431 64 V N 5.326 125.284 119.914 0.073 0.000 2.843 64 V HA -0.105 4.015 4.120 -0.000 0.000 0.305 64 V C 0.549 176.709 176.094 0.111 0.000 1.120 64 V CA 0.234 62.581 62.300 0.079 0.000 1.254 64 V CB 0.332 32.198 31.823 0.070 0.000 0.901 64 V HN 0.714 nan 8.190 nan 0.000 0.503 65 K N 3.971 124.442 120.400 0.118 0.000 2.201 65 K HA 0.446 4.766 4.320 -0.000 0.000 0.278 65 K C -0.805 175.869 176.600 0.124 0.000 1.027 65 K CA -0.827 55.505 56.287 0.076 0.000 0.909 65 K CB 1.091 33.608 32.500 0.029 0.000 1.062 65 K HN 0.495 nan 8.250 nan 0.000 0.465 66 L N 6.634 127.842 121.223 -0.024 0.000 2.283 66 L HA 0.177 4.516 4.340 -0.000 0.000 0.287 66 L C 0.161 176.924 176.870 -0.179 0.000 1.073 66 L CA 0.315 54.990 54.840 -0.275 0.000 0.822 66 L CB 0.567 42.441 42.059 -0.309 0.000 1.186 66 L HN 0.882 nan 8.230 nan 0.000 0.436 67 L N 2.915 124.042 121.223 -0.160 0.000 2.298 67 L HA 0.296 4.636 4.340 -0.000 0.000 0.209 67 L C 0.165 177.002 176.870 -0.055 0.000 1.084 67 L CA 0.351 55.155 54.840 -0.059 0.000 0.816 67 L CB 0.034 42.098 42.059 0.008 0.000 0.967 67 L HN 0.642 nan 8.230 nan 0.000 0.460 68 D N -2.109 118.233 120.400 -0.096 0.000 2.671 68 D HA 0.367 5.007 4.640 -0.000 0.000 0.273 68 D C -1.557 174.696 176.300 -0.078 0.000 1.264 68 D CA -0.198 53.775 54.000 -0.046 0.000 0.788 68 D CB 2.659 43.484 40.800 0.042 0.000 1.324 68 D HN -0.356 nan 8.370 nan 0.000 0.424 69 V N 2.106 122.006 119.914 -0.024 0.000 2.524 69 V HA 0.456 4.576 4.120 -0.000 0.000 0.297 69 V C -0.232 175.905 176.094 0.071 0.000 1.035 69 V CA -0.555 61.737 62.300 -0.013 0.000 0.867 69 V CB 1.543 33.338 31.823 -0.047 0.000 1.004 69 V HN 0.435 nan 8.190 nan 0.000 0.426 70 I N 4.618 125.268 120.570 0.134 0.000 2.307 70 I HA 0.350 4.520 4.170 -0.000 0.000 0.287 70 I C 0.087 176.352 176.117 0.247 0.000 1.054 70 I CA -0.185 61.230 61.300 0.191 0.000 1.218 70 I CB 0.541 38.670 38.000 0.216 0.000 1.398 70 I HN 0.658 nan 8.210 nan 0.000 0.475 71 H N 5.960 125.074 119.070 0.074 0.000 2.700 71 H HA 0.326 4.882 4.556 -0.000 0.000 0.269 71 H C -0.187 175.172 175.328 0.052 0.000 1.222 71 H CA -0.369 55.708 56.048 0.048 0.000 1.254 71 H CB 0.736 30.510 29.762 0.019 0.000 1.413 71 H HN 0.500 nan 8.280 nan 0.000 0.507 72 T N 1.784 116.393 114.554 0.092 0.000 2.833 72 T HA -0.049 4.300 4.350 -0.000 0.000 0.292 72 T C 1.452 176.068 174.700 -0.141 0.000 1.031 72 T CA -0.506 61.585 62.100 -0.015 0.000 0.937 72 T CB 1.323 70.250 68.868 0.098 0.000 1.256 72 T HN 0.756 nan 8.240 nan 0.000 0.551 73 E N -0.110 120.045 120.200 -0.075 0.000 2.122 73 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 73 E C 1.254 177.843 176.600 -0.019 0.000 0.977 73 E CA 1.070 57.425 56.400 -0.075 0.000 0.820 73 E CB -0.008 29.662 29.700 -0.050 0.000 0.770 73 E HN 0.583 nan 8.360 nan 0.000 0.462 74 N N -0.306 118.404 118.700 0.016 0.000 2.387 74 N HA 0.068 4.808 4.740 -0.000 0.000 0.176 74 N C -0.126 175.409 175.510 0.043 0.000 1.022 74 N CA 0.434 53.505 53.050 0.035 0.000 0.883 74 N CB 0.341 38.857 38.487 0.047 0.000 1.019 74 N HN -0.143 nan 8.380 nan 0.000 0.435 75 K N -0.474 119.960 120.400 0.057 0.000 2.480 75 K HA 0.550 4.870 4.320 -0.000 0.000 0.258 75 K C -1.947 174.676 176.600 0.039 0.000 0.990 75 K CA -0.748 55.538 56.287 -0.001 0.000 0.857 75 K CB 2.348 34.809 32.500 -0.065 0.000 1.384 75 K HN -0.131 nan 8.250 nan 0.000 0.446 76 L N 1.879 123.041 121.223 -0.101 0.000 2.376 76 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 76 L C -1.888 174.839 176.870 -0.240 0.000 0.987 76 L CA -0.330 54.486 54.840 -0.040 0.000 0.828 76 L CB 0.949 42.970 42.059 -0.063 0.000 1.249 76 L HN 0.542 nan 8.230 nan 0.000 0.409 77 Y N 5.031 125.356 120.300 0.042 0.000 2.341 77 Y HA 0.604 5.153 4.550 -0.000 0.000 0.338 77 Y C -0.429 175.449 175.900 -0.038 0.000 0.965 77 Y CA -0.656 57.453 58.100 0.015 0.000 1.108 77 Y CB 1.738 40.198 38.460 0.001 0.000 1.180 77 Y HN 0.366 nan 8.280 nan 0.000 0.458 78 L N 4.572 125.849 121.223 0.091 0.000 2.295 78 L HA 0.644 4.983 4.340 -0.000 0.000 0.285 78 L C -0.837 175.967 176.870 -0.110 0.000 1.035 78 L CA -1.168 53.618 54.840 -0.090 0.000 0.806 78 L CB 1.140 43.091 42.059 -0.180 0.000 1.214 78 L HN 0.266 nan 8.230 nan 0.000 0.426 79 V N 3.417 123.184 119.914 -0.245 0.000 2.334 79 V HA 0.432 4.552 4.120 -0.000 0.000 0.281 79 V C -0.317 175.632 176.094 -0.241 0.000 1.016 79 V CA -0.267 61.930 62.300 -0.172 0.000 0.832 79 V CB 1.043 32.790 31.823 -0.128 0.000 0.999 79 V HN 0.414 nan 8.190 nan 0.000 0.439 80 F N 2.205 122.162 119.950 0.012 0.000 2.523 80 F HA 0.488 5.015 4.527 -0.000 0.000 0.329 80 F C 0.853 176.684 175.800 0.052 0.000 1.061 80 F CA -1.000 57.016 58.000 0.026 0.000 0.967 80 F CB 1.330 40.346 39.000 0.026 0.000 1.218 80 F HN 0.628 nan 8.300 nan 0.000 0.480 81 E N 1.088 121.443 120.200 0.258 0.000 2.398 81 E HA 0.071 4.421 4.350 -0.000 0.000 0.263 81 E C -1.175 175.548 176.600 0.206 0.000 1.046 81 E CA -0.361 56.155 56.400 0.194 0.000 0.908 81 E CB 0.690 30.464 29.700 0.124 0.000 0.963 81 E HN 0.463 nan 8.360 nan 0.000 0.431 82 F N 3.379 123.374 119.950 0.076 0.000 2.420 82 F HA 0.368 4.894 4.527 -0.000 0.000 0.352 82 F C -1.275 174.544 175.800 0.032 0.000 1.108 82 F CA -0.678 57.352 58.000 0.050 0.000 1.162 82 F CB 0.539 39.569 39.000 0.049 0.000 1.118 82 F HN 0.396 nan 8.300 nan 0.000 0.510 83 L N 5.748 126.444 121.223 -0.880 0.000 2.342 83 L HA 0.305 4.645 4.340 -0.000 0.000 0.271 83 L C 1.060 177.422 176.870 -0.846 0.000 1.008 83 L CA -0.568 53.932 54.840 -0.567 0.000 0.818 83 L CB 1.423 43.298 42.059 -0.308 0.000 1.296 83 L HN 0.740 nan 8.230 nan 0.000 0.427 84 H N 1.246 120.083 119.070 -0.388 0.000 2.266 84 H HA -0.210 4.346 4.556 -0.000 0.000 0.286 84 H C 0.198 175.400 175.328 -0.210 0.000 1.102 84 H CA 2.610 58.548 56.048 -0.184 0.000 1.182 84 H CB 0.332 30.052 29.762 -0.071 0.000 1.345 84 H HN 0.628 nan 8.280 nan 0.000 0.485 85 Q N -0.589 119.060 119.800 -0.252 0.000 2.782 85 Q HA 0.221 4.561 4.340 -0.000 0.000 0.308 85 Q C -1.485 174.424 176.000 -0.153 0.000 0.883 85 Q CA -0.581 55.082 55.803 -0.233 0.000 0.755 85 Q CB 1.453 30.088 28.738 -0.172 0.000 1.454 85 Q HN 0.352 nan 8.270 nan 0.000 0.452 86 D N -0.009 120.325 120.400 -0.110 0.000 2.348 86 D HA 0.184 4.823 4.640 -0.000 0.000 0.249 86 D C 0.676 176.968 176.300 -0.014 0.000 1.110 86 D CA -0.766 53.177 54.000 -0.096 0.000 0.967 86 D CB 0.926 41.666 40.800 -0.100 0.000 1.139 86 D HN 0.520 nan 8.370 nan 0.000 0.466 87 L N 0.118 121.325 121.223 -0.026 0.000 2.275 87 L HA -0.035 4.304 4.340 -0.000 0.000 0.215 87 L C 1.933 178.882 176.870 0.130 0.000 1.119 87 L CA 1.577 56.461 54.840 0.074 0.000 0.790 87 L CB -0.652 41.400 42.059 -0.012 0.000 0.919 87 L HN 0.632 nan 8.230 nan 0.000 0.443 88 K N -0.321 120.115 120.400 0.060 0.000 2.076 88 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 88 K C 2.020 178.666 176.600 0.077 0.000 1.051 88 K CA 1.237 57.563 56.287 0.065 0.000 0.949 88 K CB 0.030 32.548 32.500 0.031 0.000 0.726 88 K HN 0.301 nan 8.250 nan 0.000 0.443 89 K N 0.052 120.495 120.400 0.073 0.000 2.057 89 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 89 K C 1.978 178.665 176.600 0.146 0.000 1.049 89 K CA 1.564 57.899 56.287 0.080 0.000 0.931 89 K CB -0.335 32.198 32.500 0.054 0.000 0.714 89 K HN 0.104 nan 8.250 nan 0.000 0.440 90 F N 1.593 121.572 119.950 0.049 0.000 2.134 90 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 90 F C 2.047 177.901 175.800 0.089 0.000 1.097 90 F CA 1.483 59.537 58.000 0.090 0.000 1.264 90 F CB -0.166 38.908 39.000 0.124 0.000 1.001 90 F HN -0.082 nan 8.300 nan 0.000 0.479 91 M N 0.085 119.686 119.600 0.003 0.000 2.086 91 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 91 M C 1.881 178.124 176.300 -0.095 0.000 1.067 91 M CA 2.020 57.267 55.300 -0.088 0.000 1.116 91 M CB -0.562 32.061 32.600 0.039 0.000 1.348 91 M HN 0.029 nan 8.290 nan 0.000 0.407 92 D N 0.402 120.787 120.400 -0.025 0.000 2.123 92 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 92 D C 1.893 178.170 176.300 -0.039 0.000 0.992 92 D CA 1.796 55.787 54.000 -0.015 0.000 0.833 92 D CB -0.307 40.502 40.800 0.015 0.000 0.954 92 D HN 0.393 nan 8.370 nan 0.000 0.455 93 A N 0.183 122.974 122.820 -0.048 0.000 2.066 93 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 93 A C 2.038 179.560 177.584 -0.103 0.000 1.157 93 A CA 1.020 53.032 52.037 -0.042 0.000 0.670 93 A CB -0.033 18.974 19.000 0.012 0.000 0.804 93 A HN 0.127 nan 8.150 nan 0.000 0.453 94 S N -0.257 115.311 115.700 -0.221 0.000 2.614 94 S HA 0.395 4.865 4.470 -0.000 0.000 0.230 94 S C 1.607 176.123 174.600 -0.140 0.000 0.952 94 S CA 0.306 58.367 58.200 -0.232 0.000 0.949 94 S CB 0.263 63.191 63.200 -0.453 0.000 0.786 94 S HN 0.696 nan 8.310 nan 0.000 0.478 95 A N 1.452 124.216 122.820 -0.092 0.000 2.015 95 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 95 A C 1.846 179.397 177.584 -0.054 0.000 1.163 95 A CA 0.933 52.931 52.037 -0.064 0.000 0.646 95 A CB -0.411 18.563 19.000 -0.043 0.000 0.806 95 A HN 0.500 nan 8.150 nan 0.000 0.448 96 L N -0.899 120.295 121.223 -0.048 0.000 2.034 96 L HA -0.101 4.239 4.340 -0.000 0.000 0.203 96 L C 2.838 179.680 176.870 -0.046 0.000 1.074 96 L CA 1.746 56.562 54.840 -0.040 0.000 0.748 96 L CB -1.243 40.799 42.059 -0.029 0.000 0.905 96 L HN 0.344 nan 8.230 nan 0.000 0.439 97 T N -0.713 113.809 114.554 -0.054 0.000 2.708 97 T HA 0.146 4.496 4.350 -0.000 0.000 0.266 97 T C 1.011 175.677 174.700 -0.056 0.000 1.037 97 T CA 0.805 62.871 62.100 -0.057 0.000 1.146 97 T CB -0.616 68.212 68.868 -0.066 0.000 0.865 97 T HN 0.578 nan 8.240 nan 0.000 0.435 98 G N 0.867 109.624 108.800 -0.071 0.000 2.690 98 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 98 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 98 G C -0.697 174.163 174.900 -0.066 0.000 1.277 98 G CA -0.884 44.178 45.100 -0.064 0.000 0.799 98 G HN 0.527 nan 8.290 nan 0.000 0.613 99 I N 2.213 122.757 120.570 -0.043 0.000 2.496 99 I HA 0.257 4.426 4.170 -0.000 0.000 0.285 99 I C -1.530 174.607 176.117 0.032 0.000 1.080 99 I CA -1.676 59.632 61.300 0.015 0.000 1.404 99 I CB 1.066 39.125 38.000 0.099 0.000 1.403 99 I HN 0.256 nan 8.210 nan 0.000 0.539 100 P HA 0.039 nan 4.420 nan 0.000 0.266 100 P C 0.833 178.146 177.300 0.022 0.000 1.195 100 P CA -0.095 63.015 63.100 0.016 0.000 0.768 100 P CB 0.548 32.254 31.700 0.010 0.000 0.838 101 L N 4.611 125.850 121.223 0.027 0.000 1.997 101 L HA -0.167 4.173 4.340 -0.000 0.000 0.216 101 L C -0.443 176.445 176.870 0.030 0.000 1.074 101 L CA 2.030 56.901 54.840 0.052 0.000 0.763 101 L CB -2.214 39.874 42.059 0.049 0.000 0.890 101 L HN 0.444 nan 8.230 nan 0.000 0.434 102 P HA -0.185 nan 4.420 nan 0.000 0.218 102 P C 1.807 179.069 177.300 -0.064 0.000 1.149 102 P CA 1.280 64.350 63.100 -0.049 0.000 0.817 102 P CB 0.021 31.689 31.700 -0.055 0.000 0.785 103 L N -0.946 120.222 121.223 -0.091 0.000 2.240 103 L HA 0.047 4.386 4.340 -0.000 0.000 0.211 103 L C 2.309 179.031 176.870 -0.247 0.000 1.106 103 L CA 1.263 55.958 54.840 -0.242 0.000 0.793 103 L CB -0.914 40.987 42.059 -0.265 0.000 0.927 103 L HN -0.204 nan 8.230 nan 0.000 0.446 104 I N -0.495 120.068 120.570 -0.010 0.000 2.286 104 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 104 I C 2.481 178.741 176.117 0.238 0.000 1.104 104 I CA 1.301 62.702 61.300 0.168 0.000 1.397 104 I CB -0.362 37.799 38.000 0.268 0.000 1.072 104 I HN 0.283 nan 8.210 nan 0.000 0.417 105 K N 0.644 121.150 120.400 0.176 0.000 2.057 105 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 105 K C 2.354 179.104 176.600 0.250 0.000 1.050 105 K CA 1.683 58.083 56.287 0.189 0.000 0.935 105 K CB -0.077 32.315 32.500 -0.180 0.000 0.715 105 K HN 0.109 nan 8.250 nan 0.000 0.439 106 S N -0.286 115.486 115.700 0.120 0.000 2.353 106 S HA -0.169 4.301 4.470 -0.000 0.000 0.222 106 S C 1.942 176.725 174.600 0.306 0.000 1.035 106 S CA 1.048 59.343 58.200 0.158 0.000 1.025 106 S CB -0.438 62.783 63.200 0.035 0.000 0.902 106 S HN 0.402 nan 8.310 nan 0.000 0.440 107 Y N 1.170 121.541 120.300 0.117 0.000 2.128 107 Y HA -0.076 4.474 4.550 -0.000 0.000 0.284 107 Y C 2.370 178.322 175.900 0.087 0.000 1.154 107 Y CA 0.899 59.048 58.100 0.083 0.000 1.149 107 Y CB -1.307 37.208 38.460 0.091 0.000 0.976 107 Y HN 0.323 nan 8.280 nan 0.000 0.505 108 L N -0.968 120.443 121.223 0.313 0.000 2.056 108 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 108 L C 2.257 179.209 176.870 0.137 0.000 1.078 108 L CA 1.381 56.340 54.840 0.199 0.000 0.749 108 L CB -1.064 41.065 42.059 0.117 0.000 0.901 108 L HN 0.105 nan 8.230 nan 0.000 0.433 109 F N 0.274 120.172 119.950 -0.087 0.000 2.126 109 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 109 F C 2.437 178.079 175.800 -0.263 0.000 1.096 109 F CA 1.982 59.651 58.000 -0.552 0.000 1.255 109 F CB -0.346 38.305 39.000 -0.581 0.000 0.997 109 F HN 0.232 nan 8.300 nan 0.000 0.479 110 Q N 0.008 119.759 119.800 -0.082 0.000 2.079 110 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 110 Q C 2.344 178.260 176.000 -0.139 0.000 0.974 110 Q CA 1.846 57.580 55.803 -0.115 0.000 0.840 110 Q CB -0.292 28.456 28.738 0.017 0.000 0.898 110 Q HN 0.463 nan 8.270 nan 0.000 0.430 111 L N 0.165 121.326 121.223 -0.104 0.000 2.093 111 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 111 L C 2.240 179.017 176.870 -0.154 0.000 1.085 111 L CA 0.811 55.579 54.840 -0.119 0.000 0.755 111 L CB -0.343 41.665 42.059 -0.085 0.000 0.904 111 L HN 0.231 nan 8.230 nan 0.000 0.435 112 L N -0.773 120.346 121.223 -0.173 0.000 2.093 112 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 112 L C 2.656 179.382 176.870 -0.240 0.000 1.085 112 L CA 1.221 55.949 54.840 -0.187 0.000 0.755 112 L CB -0.394 41.556 42.059 -0.182 0.000 0.904 112 L HN 0.317 nan 8.230 nan 0.000 0.435 113 Q N -0.524 119.085 119.800 -0.319 0.000 2.123 113 Q HA -0.102 4.238 4.340 -0.000 0.000 0.199 113 Q C 2.334 178.121 176.000 -0.354 0.000 0.966 113 Q CA 1.300 56.933 55.803 -0.284 0.000 0.845 113 Q CB -0.340 28.257 28.738 -0.234 0.000 0.907 113 Q HN 0.581 nan 8.270 nan 0.000 0.439 114 G N 1.062 109.674 108.800 -0.313 0.000 2.414 114 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.215 114 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.215 114 G C 1.359 176.137 174.900 -0.205 0.000 1.188 114 G CA 0.544 45.444 45.100 -0.332 0.000 0.783 114 G HN 0.219 nan 8.290 nan 0.000 0.537 115 L N 1.411 122.513 121.223 -0.202 0.000 2.012 115 L HA 0.086 4.426 4.340 -0.000 0.000 0.210 115 L C 3.086 179.772 176.870 -0.308 0.000 1.073 115 L CA 2.221 56.889 54.840 -0.287 0.000 0.748 115 L CB -0.658 41.209 42.059 -0.321 0.000 0.891 115 L HN 0.247 nan 8.230 nan 0.000 0.431 116 A N -1.513 121.205 122.820 -0.171 0.000 1.969 116 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 116 A C 2.248 179.865 177.584 0.056 0.000 1.169 116 A CA 1.596 53.613 52.037 -0.032 0.000 0.635 116 A CB -1.056 17.942 19.000 -0.003 0.000 0.810 116 A HN 0.511 nan 8.150 nan 0.000 0.445 117 F N 0.213 120.063 119.950 -0.166 0.000 2.146 117 F HA -0.214 4.312 4.527 -0.000 0.000 0.298 117 F C 2.467 178.334 175.800 0.112 0.000 1.096 117 F CA 1.605 59.567 58.000 -0.064 0.000 1.275 117 F CB -0.435 38.330 39.000 -0.393 0.000 1.008 117 F HN 0.308 nan 8.300 nan 0.000 0.480 118 C N -0.134 119.297 119.300 0.217 0.000 2.432 118 C HA -0.208 4.251 4.460 -0.000 0.000 0.277 118 C C 2.714 177.919 174.990 0.359 0.000 1.249 118 C CA 1.211 60.395 59.018 0.277 0.000 1.725 118 C CB -1.509 26.407 27.740 0.295 0.000 2.028 118 C HN 0.495 nan 8.230 nan 0.000 0.477 119 H N 0.233 119.440 119.070 0.227 0.000 2.389 119 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 119 H C 2.505 177.937 175.328 0.173 0.000 1.081 119 H CA 1.598 57.814 56.048 0.280 0.000 1.345 119 H CB -0.775 29.114 29.762 0.213 0.000 1.393 119 H HN 0.350 nan 8.280 nan 0.000 0.520 120 S N -0.121 115.684 115.700 0.175 0.000 2.447 120 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 120 S C 0.810 175.190 174.600 -0.367 0.000 1.006 120 S CA 0.789 58.943 58.200 -0.077 0.000 0.957 120 S CB -0.139 62.985 63.200 -0.128 0.000 0.773 120 S HN 0.571 nan 8.310 nan 0.000 0.507 121 H N 0.576 119.526 119.070 -0.200 0.000 2.507 121 H HA 0.268 4.824 4.556 -0.000 0.000 0.294 121 H C 0.349 175.568 175.328 -0.182 0.000 1.064 121 H CA -0.151 55.765 56.048 -0.220 0.000 1.138 121 H CB 0.034 29.642 29.762 -0.258 0.000 1.515 121 H HN 0.226 nan 8.280 nan 0.000 0.547 122 R N -1.416 118.949 120.500 -0.226 0.000 3.333 122 R HA -0.144 4.196 4.340 -0.000 0.000 0.256 122 R C -1.680 174.447 176.300 -0.288 0.000 1.010 122 R CA 0.391 56.049 56.100 -0.736 0.000 0.680 122 R CB -3.218 26.582 30.300 -0.834 0.000 1.102 122 R HN 0.117 nan 8.270 nan 0.000 0.440 123 V N 1.379 121.449 119.914 0.260 0.000 2.531 123 V HA 0.463 4.583 4.120 -0.000 0.000 0.301 123 V C 0.460 176.916 176.094 0.603 0.000 1.034 123 V CA -0.897 61.643 62.300 0.400 0.000 0.865 123 V CB 1.939 33.957 31.823 0.326 0.000 0.995 123 V HN 0.343 nan 8.190 nan 0.000 0.424 124 L N 4.387 125.907 121.223 0.496 0.000 2.264 124 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 124 L C 1.390 178.427 176.870 0.278 0.000 1.044 124 L CA -0.514 54.532 54.840 0.344 0.000 0.807 124 L CB 0.921 43.096 42.059 0.194 0.000 1.192 124 L HN 0.779 nan 8.230 nan 0.000 0.425 125 H N 5.421 124.591 119.070 0.167 0.000 2.294 125 H HA -0.008 4.547 4.556 -0.000 0.000 0.306 125 H C 0.602 175.905 175.328 -0.043 0.000 1.065 125 H CA 1.483 57.506 56.048 -0.041 0.000 1.343 125 H CB 0.532 30.183 29.762 -0.186 0.000 1.396 125 H HN 0.626 nan 8.280 nan 0.000 0.506 126 R N -0.062 120.575 120.500 0.229 0.000 3.936 126 R HA -0.169 4.171 4.340 -0.000 0.000 0.366 126 R C -0.628 175.747 176.300 0.125 0.000 1.158 126 R CA 0.973 57.154 56.100 0.134 0.000 0.969 126 R CB -1.933 28.414 30.300 0.078 0.000 1.504 126 R HN 0.344 nan 8.270 nan 0.000 0.538 127 D N 0.224 120.818 120.400 0.324 0.000 2.996 127 D HA 0.218 4.857 4.640 -0.000 0.000 0.343 127 D C -0.449 175.904 176.300 0.089 0.000 1.574 127 D CA -0.239 53.849 54.000 0.146 0.000 0.773 127 D CB 0.365 41.184 40.800 0.031 0.000 1.241 127 D HN 0.160 nan 8.370 nan 0.000 0.469 128 L N 1.733 122.938 121.223 -0.030 0.000 2.410 128 L HA 0.328 4.668 4.340 -0.000 0.000 0.273 128 L C 0.585 177.245 176.870 -0.350 0.000 1.152 128 L CA 0.413 55.081 54.840 -0.288 0.000 0.855 128 L CB 0.466 42.331 42.059 -0.324 0.000 1.129 128 L HN 0.094 nan 8.230 nan 0.000 0.463 129 K N 1.984 122.107 120.400 -0.461 0.000 2.642 129 K HA 0.394 4.713 4.320 -0.000 0.000 0.290 129 K C -2.863 173.488 176.600 -0.414 0.000 1.006 129 K CA -1.457 54.354 56.287 -0.794 0.000 0.869 129 K CB 1.324 33.351 32.500 -0.789 0.000 1.499 129 K HN -0.089 nan 8.250 nan 0.000 0.403 130 P HA -0.202 nan 4.420 nan 0.000 0.218 130 P C 0.772 178.005 177.300 -0.113 0.000 1.149 130 P CA 1.245 64.264 63.100 -0.135 0.000 0.817 130 P CB 0.145 31.834 31.700 -0.018 0.000 0.785 131 Q N -1.239 118.494 119.800 -0.111 0.000 2.369 131 Q HA -0.031 4.309 4.340 -0.000 0.000 0.206 131 Q C 0.722 176.651 176.000 -0.118 0.000 0.963 131 Q CA 1.175 56.923 55.803 -0.092 0.000 0.894 131 Q CB -1.248 27.445 28.738 -0.074 0.000 0.965 131 Q HN 0.301 nan 8.270 nan 0.000 0.475 132 N N 0.404 119.019 118.700 -0.143 0.000 2.313 132 N HA 0.242 4.982 4.740 -0.000 0.000 0.207 132 N C -0.504 174.908 175.510 -0.162 0.000 1.141 132 N CA 0.141 53.109 53.050 -0.137 0.000 0.830 132 N CB 0.582 39.006 38.487 -0.104 0.000 1.008 132 N HN 0.225 nan 8.380 nan 0.000 0.481 133 L N 0.813 121.933 121.223 -0.171 0.000 2.365 133 L HA 0.541 4.881 4.340 -0.000 0.000 0.273 133 L C -0.597 176.159 176.870 -0.189 0.000 1.000 133 L CA -0.708 54.020 54.840 -0.187 0.000 0.819 133 L CB 2.063 44.002 42.059 -0.200 0.000 1.284 133 L HN -0.246 nan 8.230 nan 0.000 0.418 134 L N 4.388 125.489 121.223 -0.204 0.000 2.346 134 L HA 0.678 5.018 4.340 -0.000 0.000 0.274 134 L C -0.487 176.231 176.870 -0.254 0.000 1.007 134 L CA -0.742 53.968 54.840 -0.217 0.000 0.818 134 L CB 2.213 44.143 42.059 -0.215 0.000 1.284 134 L HN 0.521 nan 8.230 nan 0.000 0.424 135 I N -0.556 119.866 120.570 -0.247 0.000 2.646 135 I HA 0.656 4.826 4.170 -0.000 0.000 0.299 135 I C -0.766 175.265 176.117 -0.142 0.000 1.036 135 I CA -0.621 60.522 61.300 -0.262 0.000 1.074 135 I CB 1.999 39.785 38.000 -0.357 0.000 1.258 135 I HN 0.629 nan 8.210 nan 0.000 0.430 136 N N 1.557 120.191 118.700 -0.111 0.000 2.592 136 N HA 0.365 5.105 4.740 -0.000 0.000 0.292 136 N C 0.585 176.051 175.510 -0.073 0.000 1.260 136 N CA -0.198 52.820 53.050 -0.054 0.000 0.910 136 N CB 0.672 39.134 38.487 -0.042 0.000 1.257 136 N HN 0.760 nan 8.380 nan 0.000 0.569 137 T N -3.452 111.053 114.554 -0.080 0.000 3.088 137 T HA 0.047 4.397 4.350 -0.000 0.000 0.259 137 T C 0.526 175.177 174.700 -0.081 0.000 1.122 137 T CA 0.657 62.671 62.100 -0.144 0.000 1.095 137 T CB -0.393 68.385 68.868 -0.151 0.000 0.930 137 T HN 0.662 nan 8.240 nan 0.000 0.508 138 E N 0.932 121.106 120.200 -0.044 0.000 2.479 138 E HA 0.381 4.731 4.350 -0.000 0.000 0.193 138 E C 1.478 178.075 176.600 -0.005 0.000 1.049 138 E CA 0.183 56.569 56.400 -0.023 0.000 0.870 138 E CB 0.172 29.864 29.700 -0.013 0.000 0.944 138 E HN 0.632 nan 8.360 nan 0.000 0.492 139 G N 1.205 110.013 108.800 0.013 0.000 2.192 139 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.193 139 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.193 139 G C 0.338 175.332 174.900 0.157 0.000 0.999 139 G CA -0.193 44.953 45.100 0.077 0.000 0.659 139 G HN 0.452 nan 8.290 nan 0.000 0.503 140 A N -0.124 122.733 122.820 0.062 0.000 2.322 140 A HA 0.846 5.166 4.320 -0.000 0.000 0.269 140 A C -0.039 177.495 177.584 -0.082 0.000 1.094 140 A CA 0.180 52.228 52.037 0.018 0.000 0.807 140 A CB 0.927 19.910 19.000 -0.027 0.000 1.047 140 A HN 1.418 nan 8.150 nan 0.000 0.487 141 I N 0.157 120.633 120.570 -0.157 0.000 2.647 141 I HA 0.549 4.718 4.170 -0.000 0.000 0.295 141 I C -0.903 175.100 176.117 -0.190 0.000 1.078 141 I CA -0.621 60.479 61.300 -0.333 0.000 1.048 141 I CB 1.854 39.465 38.000 -0.648 0.000 1.239 141 I HN 0.663 nan 8.210 nan 0.000 0.421 142 K N 7.208 127.501 120.400 -0.180 0.000 2.422 142 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 142 K C -1.314 175.232 176.600 -0.090 0.000 0.933 142 K CA -0.844 55.382 56.287 -0.101 0.000 0.798 142 K CB 2.424 34.882 32.500 -0.071 0.000 1.238 142 K HN 0.526 nan 8.250 nan 0.000 0.428 143 L N 2.000 123.206 121.223 -0.029 0.000 2.456 143 L HA 0.358 4.698 4.340 -0.000 0.000 0.272 143 L C 0.370 177.329 176.870 0.148 0.000 1.189 143 L CA 0.092 54.927 54.840 -0.009 0.000 0.846 143 L CB 0.506 42.598 42.059 0.055 0.000 1.111 143 L HN 0.817 nan 8.230 nan 0.000 0.475 144 A N 1.550 124.420 122.820 0.083 0.000 2.583 144 A HA 0.482 4.802 4.320 -0.000 0.000 0.299 144 A C -0.712 176.933 177.584 0.102 0.000 1.258 144 A CA -0.422 51.697 52.037 0.137 0.000 0.682 144 A CB 0.844 19.794 19.000 -0.084 0.000 1.332 144 A HN 0.694 nan 8.150 nan 0.000 0.485 145 D N -1.381 119.037 120.400 0.030 0.000 3.301 145 D HA -0.162 4.478 4.640 -0.000 0.000 0.220 145 D C -0.691 175.533 176.300 -0.126 0.000 1.173 145 D CA 0.715 54.710 54.000 -0.008 0.000 0.974 145 D CB -1.070 39.699 40.800 -0.052 0.000 0.853 145 D HN 0.426 nan 8.370 nan 0.000 0.396 146 F N 0.129 120.022 119.950 -0.095 0.000 2.713 146 F HA 0.338 4.865 4.527 -0.000 0.000 0.294 146 F C 2.234 177.945 175.800 -0.148 0.000 1.152 146 F CA 0.225 58.106 58.000 -0.198 0.000 1.385 146 F CB 0.568 39.531 39.000 -0.063 0.000 0.981 146 F HN 0.349 nan 8.300 nan 0.000 0.514 147 G N -0.700 108.084 108.800 -0.027 0.000 2.848 147 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.208 147 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.208 147 G C 1.166 176.035 174.900 -0.051 0.000 1.152 147 G CA 0.411 45.500 45.100 -0.018 0.000 0.789 147 G HN 0.290 nan 8.290 nan 0.000 0.531 148 L N -0.001 121.151 121.223 -0.118 0.000 2.966 148 L HA 0.564 4.904 4.340 -0.000 0.000 0.262 148 L C 1.441 178.263 176.870 -0.080 0.000 1.165 148 L CA -0.593 54.199 54.840 -0.080 0.000 0.978 148 L CB 0.213 42.222 42.059 -0.082 0.000 1.337 148 L HN 0.125 nan 8.230 nan 0.000 0.563 149 A N 0.863 123.617 122.820 -0.110 0.000 2.346 149 A HA 0.607 4.926 4.320 -0.000 0.000 0.252 149 A C 0.210 177.812 177.584 0.029 0.000 1.089 149 A CA -0.050 51.971 52.037 -0.027 0.000 0.797 149 A CB 0.231 19.283 19.000 0.087 0.000 1.047 149 A HN 0.413 nan 8.150 nan 0.000 0.494 150 R N -0.341 120.192 120.500 0.055 0.000 2.594 150 R HA 0.616 4.956 4.340 -0.000 0.000 0.265 150 R C -0.816 175.510 176.300 0.044 0.000 1.070 150 R CA 0.053 56.155 56.100 0.002 0.000 0.909 150 R CB 0.979 31.218 30.300 -0.102 0.000 1.243 150 R HN 1.152 nan 8.270 nan 0.000 0.455 151 A N 3.804 126.625 122.820 0.000 0.000 2.450 151 A HA 0.496 4.816 4.320 -0.000 0.000 0.255 151 A C -0.367 177.208 177.584 -0.014 0.000 1.096 151 A CA -0.413 51.621 52.037 -0.005 0.000 0.778 151 A CB -0.345 18.632 19.000 -0.039 0.000 1.031 151 A HN 0.612 nan 8.150 nan 0.000 0.494 152 F N 1.347 121.252 119.950 -0.075 0.000 2.509 152 F HA 0.881 5.408 4.527 -0.000 0.000 0.334 152 F C 0.487 176.313 175.800 0.043 0.000 1.060 152 F CA -0.767 57.201 58.000 -0.053 0.000 0.997 152 F CB 0.914 39.925 39.000 0.019 0.000 1.271 152 F HN 0.649 nan 8.300 nan 0.000 0.488 153 G N -0.059 108.927 108.800 0.309 0.000 2.568 153 G HA2 0.596 4.556 3.960 -0.000 0.000 0.313 153 G HA3 0.596 4.556 3.960 -0.000 0.000 0.313 153 G C -1.895 173.110 174.900 0.175 0.000 1.227 153 G CA -1.083 44.090 45.100 0.121 0.000 0.979 153 G HN 0.661 nan 8.290 nan 0.000 0.486 154 V N 2.397 122.350 119.914 0.066 0.000 2.435 154 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 154 V C -1.101 175.006 176.094 0.023 0.000 1.030 154 V CA -1.036 61.303 62.300 0.066 0.000 0.881 154 V CB 1.145 32.984 31.823 0.026 0.000 0.983 154 V HN 0.890 nan 8.190 nan 0.000 0.445 155 P HA 0.045 nan 4.420 nan 0.000 0.269 155 P C -0.244 177.043 177.300 -0.022 0.000 1.200 155 P CA 0.127 63.210 63.100 -0.028 0.000 0.779 155 P CB 0.499 32.139 31.700 -0.100 0.000 0.841 156 V N -0.291 119.591 119.914 -0.052 0.000 3.003 156 V HA 0.383 4.502 4.120 -0.000 0.000 0.305 156 V C 0.809 176.758 176.094 -0.242 0.000 1.078 156 V CA -0.548 61.729 62.300 -0.038 0.000 1.083 156 V CB 0.254 32.038 31.823 -0.066 0.000 1.039 156 V HN 0.572 nan 8.190 nan 0.000 0.481 157 R N 0.682 121.006 120.500 -0.294 0.000 2.719 157 R HA 0.486 4.826 4.340 -0.000 0.000 0.233 157 R C -0.053 175.977 176.300 -0.450 0.000 1.257 157 R CA -0.697 55.277 56.100 -0.209 0.000 1.109 157 R CB 0.877 31.111 30.300 -0.110 0.000 1.447 157 R HN 0.844 nan 8.270 nan 0.000 0.537 158 T N 1.573 116.009 114.554 -0.197 0.000 2.888 158 T HA 0.158 4.508 4.350 -0.000 0.000 0.301 158 T C -0.758 173.708 174.700 -0.390 0.000 1.001 158 T CA 0.607 62.519 62.100 -0.314 0.000 1.147 158 T CB 0.014 68.785 68.868 -0.162 0.000 0.931 158 T HN 0.178 nan 8.240 nan 0.000 0.541 162 E N 2.568 122.722 120.200 -0.077 0.000 1.856 162 E HA 0.432 4.782 4.350 -0.000 0.000 0.263 162 E C -0.802 175.744 176.600 -0.090 0.000 1.137 162 E CA -0.027 56.287 56.400 -0.144 0.000 1.007 162 E CB 1.726 31.413 29.700 -0.022 0.000 1.117 162 E HN 0.111 nan 8.360 nan 0.000 0.438 163 V N 2.034 121.855 119.914 -0.155 0.000 2.925 163 V HA 0.459 4.579 4.120 -0.000 0.000 0.311 163 V C -0.931 175.098 176.094 -0.110 0.000 1.104 163 V CA -1.002 61.241 62.300 -0.096 0.000 0.954 163 V CB 2.194 33.972 31.823 -0.076 0.000 1.022 163 V HN 0.398 nan 8.190 nan 0.000 0.427 164 V N 2.740 122.630 119.914 -0.040 0.000 3.478 164 V HA -0.159 3.960 4.120 -0.000 0.000 0.498 164 V C 0.135 176.248 176.094 0.030 0.000 0.682 164 V CA 0.440 62.749 62.300 0.015 0.000 2.047 164 V CB -1.309 30.526 31.823 0.020 0.000 2.481 164 V HN 1.061 nan 8.190 nan 0.000 0.507 165 T N 6.231 120.836 114.554 0.085 0.000 2.902 165 T HA 0.216 4.566 4.350 -0.000 0.000 0.301 165 T C 1.142 175.908 174.700 0.111 0.000 1.012 165 T CA 0.425 62.571 62.100 0.078 0.000 1.151 165 T CB 0.870 69.806 68.868 0.113 0.000 0.946 165 T HN 0.895 nan 8.240 nan 0.000 0.542 166 L N 3.645 124.868 121.223 0.001 0.000 2.054 166 L HA -0.170 4.170 4.340 -0.000 0.000 0.220 166 L C 1.776 178.741 176.870 0.158 0.000 1.081 166 L CA 2.095 56.955 54.840 0.033 0.000 0.780 166 L CB -0.620 41.435 42.059 -0.006 0.000 0.893 166 L HN 0.770 nan 8.230 nan 0.000 0.438 167 W N -1.486 119.732 121.300 -0.137 0.000 2.595 167 W HA -0.080 4.579 4.660 -0.000 0.000 0.257 167 W C 1.857 178.062 176.519 -0.523 0.000 1.267 167 W CA 0.484 57.608 57.345 -0.367 0.000 1.300 167 W CB -1.022 28.073 29.460 -0.608 0.000 1.120 167 W HN 0.317 nan 8.180 nan 0.000 0.618 168 Y N -0.892 119.622 120.300 0.356 0.000 2.467 168 Y HA 0.268 4.818 4.550 -0.000 0.000 0.250 168 Y C 1.268 177.382 175.900 0.357 0.000 1.155 168 Y CA -0.697 57.611 58.100 0.345 0.000 1.249 168 Y CB -0.378 38.214 38.460 0.221 0.000 1.146 168 Y HN -0.344 nan 8.280 nan 0.000 0.524 169 R N 2.030 122.684 120.500 0.257 0.000 2.347 169 R HA 0.512 4.852 4.340 -0.000 0.000 0.304 169 R C 0.126 176.314 176.300 -0.188 0.000 1.072 169 R CA -0.193 55.942 56.100 0.058 0.000 0.980 169 R CB 0.428 30.711 30.300 -0.028 0.000 0.986 169 R HN 0.223 nan 8.270 nan 0.000 0.448 170 A N 6.415 128.982 122.820 -0.421 0.000 2.445 170 A HA 0.197 4.517 4.320 -0.000 0.000 0.242 170 A C -1.573 175.636 177.584 -0.626 0.000 1.075 170 A CA -1.253 50.214 52.037 -0.950 0.000 0.777 170 A CB 0.220 18.919 19.000 -0.501 0.000 1.013 170 A HN 0.736 nan 8.150 nan 0.000 0.493 171 P HA -0.174 nan 4.420 nan 0.000 0.221 171 P C 1.000 178.394 177.300 0.157 0.000 1.150 171 P CA 1.374 64.368 63.100 -0.176 0.000 0.800 171 P CB 0.107 31.824 31.700 0.028 0.000 0.787 172 E N 0.714 121.013 120.200 0.166 0.000 2.150 172 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 172 E C 2.097 178.819 176.600 0.204 0.000 0.985 172 E CA 0.957 57.575 56.400 0.363 0.000 0.814 172 E CB -1.215 28.700 29.700 0.358 0.000 0.752 172 E HN 0.311 nan 8.360 nan 0.000 0.466 173 I N 0.909 121.505 120.570 0.043 0.000 2.286 173 I HA -0.204 3.965 4.170 -0.000 0.000 0.245 173 I C 2.669 178.856 176.117 0.116 0.000 1.104 173 I CA 0.679 61.997 61.300 0.031 0.000 1.397 173 I CB -0.254 37.630 38.000 -0.195 0.000 1.072 173 I HN -0.000 nan 8.210 nan 0.000 0.417 174 L N 0.300 121.548 121.223 0.042 0.000 2.127 174 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 174 L C 2.132 179.086 176.870 0.140 0.000 1.089 174 L CA 1.307 56.182 54.840 0.059 0.000 0.757 174 L CB -0.358 41.677 42.059 -0.039 0.000 0.899 174 L HN 0.284 nan 8.230 nan 0.000 0.434 175 L N -0.361 120.970 121.223 0.181 0.000 2.612 175 L HA 0.165 4.505 4.340 -0.000 0.000 0.230 175 L C 1.180 178.135 176.870 0.142 0.000 1.140 175 L CA 0.267 55.226 54.840 0.199 0.000 0.896 175 L CB -0.410 41.786 42.059 0.228 0.000 1.065 175 L HN 0.451 nan 8.230 nan 0.000 0.447 176 G N 0.148 109.042 108.800 0.156 0.000 2.246 176 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.273 176 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.273 176 G C 0.319 175.265 174.900 0.076 0.000 1.055 176 G CA 0.171 45.324 45.100 0.088 0.000 0.851 176 G HN 0.384 nan 8.290 nan 0.000 0.500 177 C N -0.325 119.056 119.300 0.133 0.000 2.679 177 C HA 0.397 4.857 4.460 -0.000 0.000 0.417 177 C C 2.370 177.369 174.990 0.015 0.000 1.302 177 C CA 0.770 59.844 59.018 0.093 0.000 1.973 177 C CB 0.663 28.514 27.740 0.185 0.000 2.715 177 C HN 0.703 nan 8.230 nan 0.000 0.628 178 K N 1.956 122.261 120.400 -0.158 0.000 2.097 178 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 178 K C -0.480 175.769 176.600 -0.584 0.000 1.050 178 K CA 1.438 57.461 56.287 -0.440 0.000 0.938 178 K CB -0.019 32.066 32.500 -0.692 0.000 0.718 178 K HN 0.757 nan 8.250 nan 0.000 0.442 179 Y N -0.087 120.216 120.300 0.005 0.000 2.393 179 Y HA 0.306 4.856 4.550 -0.000 0.000 0.341 179 Y C -0.559 175.371 175.900 0.051 0.000 0.988 179 Y CA -1.367 56.683 58.100 -0.083 0.000 1.078 179 Y CB 1.359 39.767 38.460 -0.086 0.000 1.203 179 Y HN 0.018 nan 8.280 nan 0.000 0.453 180 Y N -1.069 119.332 120.300 0.169 0.000 2.588 180 Y HA 0.875 5.425 4.550 -0.000 0.000 0.343 180 Y C -0.505 175.441 175.900 0.077 0.000 1.065 180 Y CA -1.141 57.032 58.100 0.121 0.000 1.038 180 Y CB 1.820 40.345 38.460 0.108 0.000 1.297 180 Y HN 0.561 nan 8.280 nan 0.000 0.467 181 S N -0.749 115.075 115.700 0.206 0.000 3.888 181 S HA 0.226 4.696 4.470 -0.000 0.000 0.307 181 S C 0.994 175.536 174.600 -0.096 0.000 1.122 181 S CA 0.054 58.224 58.200 -0.050 0.000 1.197 181 S CB 0.381 63.455 63.200 -0.210 0.000 1.533 181 S HN 1.135 nan 8.310 nan 0.000 0.696 182 T N 0.868 115.197 114.554 -0.375 0.000 2.849 182 T HA -0.004 4.346 4.350 -0.000 0.000 0.270 182 T C 1.710 176.358 174.700 -0.087 0.000 1.066 182 T CA 1.685 63.497 62.100 -0.480 0.000 1.130 182 T CB -0.876 67.505 68.868 -0.812 0.000 0.864 182 T HN 0.730 nan 8.240 nan 0.000 0.481 183 A N 1.663 124.484 122.820 0.002 0.000 2.070 183 A HA 0.098 4.418 4.320 -0.000 0.000 0.220 183 A C 2.671 180.358 177.584 0.171 0.000 1.159 183 A CA 1.563 53.664 52.037 0.106 0.000 0.656 183 A CB -1.032 18.020 19.000 0.086 0.000 0.800 183 A HN 0.867 nan 8.150 nan 0.000 0.453 184 V N -2.231 117.769 119.914 0.143 0.000 2.515 184 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 184 V C 1.636 177.860 176.094 0.218 0.000 1.058 184 V CA 2.319 64.705 62.300 0.143 0.000 1.064 184 V CB -0.724 31.105 31.823 0.011 0.000 0.675 184 V HN 0.380 nan 8.190 nan 0.000 0.461 185 D N 0.541 121.077 120.400 0.227 0.000 2.183 185 D HA -0.023 4.616 4.640 -0.000 0.000 0.203 185 D C 2.207 178.640 176.300 0.220 0.000 0.969 185 D CA 1.222 55.360 54.000 0.231 0.000 0.842 185 D CB -0.047 40.941 40.800 0.314 0.000 0.957 185 D HN 0.412 nan 8.370 nan 0.000 0.484 186 I N 0.418 121.140 120.570 0.253 0.000 2.226 186 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 186 I C 2.386 178.623 176.117 0.200 0.000 1.100 186 I CA 0.739 62.159 61.300 0.201 0.000 1.374 186 I CB -0.956 37.159 38.000 0.191 0.000 1.057 186 I HN 0.275 nan 8.210 nan 0.000 0.413 187 W N 2.085 123.443 121.300 0.097 0.000 2.317 187 W HA -0.278 4.382 4.660 -0.000 0.000 0.318 187 W C 2.637 179.243 176.519 0.145 0.000 1.227 187 W CA 2.114 59.523 57.345 0.106 0.000 1.269 187 W CB -0.357 29.154 29.460 0.085 0.000 1.155 187 W HN 0.112 nan 8.180 nan 0.000 0.484 188 S N 1.144 117.084 115.700 0.401 0.000 2.370 188 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 188 S C 1.957 176.656 174.600 0.165 0.000 1.033 188 S CA 1.634 60.031 58.200 0.327 0.000 1.011 188 S CB -0.788 62.553 63.200 0.234 0.000 0.852 188 S HN 0.255 nan 8.310 nan 0.000 0.457 189 L N 0.783 122.060 121.223 0.089 0.000 2.083 189 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 189 L C 2.737 179.647 176.870 0.067 0.000 1.083 189 L CA 1.298 56.169 54.840 0.051 0.000 0.752 189 L CB -1.156 40.920 42.059 0.028 0.000 0.899 189 L HN 0.443 nan 8.230 nan 0.000 0.433 190 G N -0.990 107.814 108.800 0.007 0.000 2.408 190 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 190 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 190 G C 1.628 176.465 174.900 -0.105 0.000 1.150 190 G CA 0.814 45.897 45.100 -0.030 0.000 0.776 190 G HN 0.388 nan 8.290 nan 0.000 0.542 191 C N 0.261 119.484 119.300 -0.128 0.000 2.425 191 C HA 0.064 4.524 4.460 -0.000 0.000 0.277 191 C C 2.800 177.824 174.990 0.056 0.000 1.280 191 C CA 0.416 59.385 59.018 -0.082 0.000 1.744 191 C CB -0.881 26.933 27.740 0.123 0.000 1.989 191 C HN 0.471 nan 8.230 nan 0.000 0.491 192 I N -0.106 120.553 120.570 0.147 0.000 2.439 192 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 192 I C 2.351 178.567 176.117 0.166 0.000 1.139 192 I CA 1.057 62.445 61.300 0.147 0.000 1.438 192 I CB -0.466 37.576 38.000 0.070 0.000 1.085 192 I HN 0.245 nan 8.210 nan 0.000 0.427 193 F N 2.324 122.258 119.950 -0.027 0.000 2.069 193 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 193 F C 2.478 178.224 175.800 -0.089 0.000 1.113 193 F CA 1.419 59.397 58.000 -0.037 0.000 1.214 193 F CB -0.949 38.006 39.000 -0.075 0.000 0.978 193 F HN 0.036 nan 8.300 nan 0.000 0.474 194 A N 0.028 122.688 122.820 -0.266 0.000 1.917 194 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 194 A C 2.285 179.714 177.584 -0.259 0.000 1.182 194 A CA 1.977 53.752 52.037 -0.436 0.000 0.633 194 A CB -1.205 17.494 19.000 -0.501 0.000 0.819 194 A HN 0.606 nan 8.150 nan 0.000 0.448 195 E N -0.630 119.490 120.200 -0.134 0.000 2.058 195 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 195 E C 2.094 178.689 176.600 -0.009 0.000 0.997 195 E CA 1.594 57.958 56.400 -0.059 0.000 0.801 195 E CB -0.231 29.497 29.700 0.047 0.000 0.746 195 E HN 0.657 nan 8.360 nan 0.000 0.450 196 M N 0.006 119.643 119.600 0.062 0.000 2.108 196 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 196 M C 2.316 178.642 176.300 0.044 0.000 1.066 196 M CA 1.147 56.514 55.300 0.110 0.000 1.107 196 M CB -0.153 32.584 32.600 0.228 0.000 1.356 196 M HN 0.117 nan 8.290 nan 0.000 0.406 197 V N 0.165 120.062 119.914 -0.028 0.000 2.270 197 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 197 V C 2.520 178.552 176.094 -0.104 0.000 1.043 197 V CA 2.411 64.658 62.300 -0.088 0.000 1.014 197 V CB -1.069 30.613 31.823 -0.235 0.000 0.645 197 V HN 0.639 nan 8.190 nan 0.000 0.447 198 T N -3.513 110.957 114.554 -0.139 0.000 3.065 198 T HA 0.100 4.450 4.350 -0.000 0.000 0.252 198 T C 1.113 175.750 174.700 -0.104 0.000 1.099 198 T CA 0.315 62.332 62.100 -0.138 0.000 1.063 198 T CB -0.004 68.751 68.868 -0.187 0.000 0.948 198 T HN 0.466 nan 8.240 nan 0.000 0.506 199 R N 0.488 120.940 120.500 -0.079 0.000 3.919 199 R HA -0.133 4.207 4.340 -0.000 0.000 0.412 199 R C -0.035 176.228 176.300 -0.061 0.000 1.102 199 R CA 1.183 57.249 56.100 -0.058 0.000 1.082 199 R CB -1.788 28.477 30.300 -0.059 0.000 1.671 199 R HN 0.798 nan 8.270 nan 0.000 0.540 200 R N -0.955 119.491 120.500 -0.091 0.000 2.710 200 R HA 0.728 5.068 4.340 -0.000 0.000 0.270 200 R C -0.881 175.330 176.300 -0.149 0.000 1.021 200 R CA -0.359 55.679 56.100 -0.103 0.000 0.889 200 R CB 1.304 31.529 30.300 -0.124 0.000 1.243 200 R HN 0.039 nan 8.270 nan 0.000 0.464 201 A N 1.918 124.639 122.820 -0.166 0.000 2.565 201 A HA 0.054 4.373 4.320 -0.000 0.000 0.237 201 A C 0.861 178.208 177.584 -0.394 0.000 1.053 201 A CA -0.346 51.545 52.037 -0.243 0.000 0.755 201 A CB 0.167 18.881 19.000 -0.476 0.000 0.980 201 A HN 0.717 nan 8.150 nan 0.000 0.506 202 L N 2.218 123.163 121.223 -0.463 0.000 2.072 202 L HA 0.203 4.543 4.340 -0.000 0.000 0.205 202 L C 0.173 176.561 176.870 -0.804 0.000 1.079 202 L CA 1.749 56.150 54.840 -0.732 0.000 0.752 202 L CB -0.259 41.185 42.059 -1.026 0.000 0.906 202 L HN 0.590 nan 8.230 nan 0.000 0.436 203 F N 1.377 121.113 119.950 -0.358 0.000 2.550 203 F HA 0.413 4.940 4.527 -0.000 0.000 0.348 203 F C -2.091 173.337 175.800 -0.619 0.000 1.219 203 F CA -2.831 54.958 58.000 -0.352 0.000 1.203 203 F CB 0.240 39.145 39.000 -0.158 0.000 1.436 203 F HN 0.009 nan 8.300 nan 0.000 0.541 204 P HA 0.139 nan 4.420 nan 0.000 0.230 204 P C 0.696 177.591 177.300 -0.675 0.000 1.791 204 P CA 0.229 62.385 63.100 -1.575 0.000 1.020 204 P CB 0.266 31.154 31.700 -1.353 0.000 1.977 205 G N 2.095 110.755 108.800 -0.234 0.000 2.614 205 G HA2 0.090 4.050 3.960 -0.000 0.000 0.239 205 G HA3 0.090 4.050 3.960 -0.000 0.000 0.239 205 G C 0.344 175.387 174.900 0.240 0.000 1.240 205 G CA -0.358 44.769 45.100 0.045 0.000 0.842 205 G HN 0.323 nan 8.290 nan 0.000 0.584 206 D N -2.456 118.009 120.400 0.109 0.000 2.431 206 D HA 0.237 4.877 4.640 -0.000 0.000 0.213 206 D C 0.775 177.106 176.300 0.051 0.000 1.130 206 D CA 0.339 54.411 54.000 0.120 0.000 0.834 206 D CB 0.504 41.357 40.800 0.088 0.000 0.985 206 D HN 0.519 nan 8.370 nan 0.000 0.504 207 S N -1.531 114.179 115.700 0.016 0.000 2.703 207 S HA 0.270 4.740 4.470 -0.000 0.000 0.273 207 S C 0.329 174.897 174.600 -0.054 0.000 1.178 207 S CA -0.903 57.284 58.200 -0.021 0.000 0.838 207 S CB 1.153 64.326 63.200 -0.044 0.000 1.178 207 S HN -0.126 nan 8.310 nan 0.000 0.494 208 E N -0.206 119.951 120.200 -0.070 0.000 2.072 208 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 208 E C 1.667 178.149 176.600 -0.197 0.000 0.985 208 E CA 1.209 57.552 56.400 -0.096 0.000 0.801 208 E CB -0.239 29.429 29.700 -0.054 0.000 0.750 208 E HN 0.527 nan 8.360 nan 0.000 0.452 209 I N 1.650 122.069 120.570 -0.253 0.000 2.353 209 I HA -0.216 3.953 4.170 -0.000 0.000 0.248 209 I C 1.894 177.638 176.117 -0.622 0.000 1.119 209 I CA 1.492 62.493 61.300 -0.499 0.000 1.417 209 I CB -0.015 37.691 38.000 -0.491 0.000 1.078 209 I HN -0.045 nan 8.210 nan 0.000 0.421 210 D N -0.629 119.563 120.400 -0.346 0.000 2.144 210 D HA -0.269 4.371 4.640 -0.000 0.000 0.200 210 D C 2.150 178.335 176.300 -0.191 0.000 0.978 210 D CA 1.127 54.987 54.000 -0.232 0.000 0.833 210 D CB -0.063 40.673 40.800 -0.107 0.000 0.961 210 D HN 0.366 nan 8.370 nan 0.000 0.470 211 Q N 0.068 119.764 119.800 -0.173 0.000 2.061 211 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 211 Q C 2.169 178.007 176.000 -0.270 0.000 0.984 211 Q CA 1.391 57.107 55.803 -0.145 0.000 0.846 211 Q CB -0.481 28.212 28.738 -0.075 0.000 0.902 211 Q HN 0.415 nan 8.270 nan 0.000 0.421 212 L N -0.698 120.297 121.223 -0.379 0.000 2.017 212 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 212 L C 2.145 178.605 176.870 -0.684 0.000 1.073 212 L CA 1.055 55.518 54.840 -0.629 0.000 0.745 212 L CB -0.468 41.131 42.059 -0.766 0.000 0.894 212 L HN 0.291 nan 8.230 nan 0.000 0.432 213 F N 0.300 119.883 119.950 -0.613 0.000 2.216 213 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 213 F C 2.672 178.228 175.800 -0.408 0.000 1.085 213 F CA 1.014 58.776 58.000 -0.397 0.000 1.326 213 F CB -0.961 37.951 39.000 -0.146 0.000 1.027 213 F HN 0.033 nan 8.300 nan 0.000 0.497 214 R N 0.063 120.472 120.500 -0.151 0.000 2.081 214 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 214 R C 2.278 178.489 176.300 -0.148 0.000 1.131 214 R CA 1.378 57.403 56.100 -0.126 0.000 0.960 214 R CB -0.458 29.822 30.300 -0.032 0.000 0.856 214 R HN 0.256 nan 8.270 nan 0.000 0.436 215 I N -0.074 120.255 120.570 -0.403 0.000 2.202 215 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 215 I C 1.627 177.808 176.117 0.106 0.000 1.091 215 I CA 1.084 62.051 61.300 -0.556 0.000 1.368 215 I CB -0.233 37.446 38.000 -0.535 0.000 1.058 215 I HN 0.053 nan 8.210 nan 0.000 0.410 216 F N 1.224 121.204 119.950 0.050 0.000 2.269 216 F HA -0.098 4.429 4.527 -0.000 0.000 0.301 216 F C 2.540 178.383 175.800 0.072 0.000 1.082 216 F CA 1.025 59.140 58.000 0.192 0.000 1.360 216 F CB -1.087 38.090 39.000 0.295 0.000 1.041 216 F HN 0.027 nan 8.300 nan 0.000 0.512 217 R N -0.938 119.501 120.500 -0.101 0.000 2.193 217 R HA -0.027 4.312 4.340 -0.000 0.000 0.213 217 R C 1.931 178.201 176.300 -0.050 0.000 1.055 217 R CA 1.407 57.270 56.100 -0.395 0.000 0.995 217 R CB -0.418 29.450 30.300 -0.720 0.000 0.893 217 R HN 0.172 nan 8.270 nan 0.000 0.459 218 T N 0.648 115.265 114.554 0.104 0.000 2.939 218 T HA 0.115 4.465 4.350 -0.000 0.000 0.254 218 T C 1.578 176.423 174.700 0.241 0.000 1.041 218 T CA 0.673 62.875 62.100 0.170 0.000 1.142 218 T CB 0.220 69.267 68.868 0.299 0.000 0.874 218 T HN 0.092 nan 8.240 nan 0.000 0.452 219 L N 0.286 121.697 121.223 0.313 0.000 2.616 219 L HA 0.419 4.759 4.340 -0.000 0.000 0.229 219 L C 1.005 178.108 176.870 0.388 0.000 1.110 219 L CA -0.282 54.761 54.840 0.339 0.000 0.884 219 L CB -0.034 42.181 42.059 0.259 0.000 1.115 219 L HN 0.407 nan 8.230 nan 0.000 0.481 220 G N 0.323 109.345 108.800 0.369 0.000 2.784 220 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 220 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 220 G C -0.321 174.716 174.900 0.229 0.000 1.156 220 G CA -0.954 44.322 45.100 0.292 0.000 0.757 220 G HN -0.104 nan 8.290 nan 0.000 0.642 221 T N 5.222 119.806 114.554 0.049 0.000 2.784 221 T HA 0.447 4.797 4.350 -0.000 0.000 0.291 221 T C -1.146 173.308 174.700 -0.410 0.000 0.942 221 T CA 0.217 62.073 62.100 -0.407 0.000 1.161 221 T CB 0.941 69.623 68.868 -0.311 0.000 0.885 221 T HN 0.636 nan 8.240 nan 0.000 0.534 222 P HA 0.222 nan 4.420 nan 0.000 0.269 222 P C -0.810 176.350 177.300 -0.233 0.000 1.215 222 P CA -0.282 62.537 63.100 -0.468 0.000 0.780 222 P CB 0.779 32.061 31.700 -0.696 0.000 0.898 223 D N -0.303 120.025 120.400 -0.120 0.000 2.732 223 D HA 0.142 4.782 4.640 -0.000 0.000 0.292 223 D C 0.784 177.033 176.300 -0.084 0.000 1.135 223 D CA -0.596 53.338 54.000 -0.110 0.000 1.071 223 D CB 0.200 40.959 40.800 -0.069 0.000 1.457 223 D HN 0.133 nan 8.370 nan 0.000 0.547 224 E N -0.478 119.661 120.200 -0.101 0.000 2.265 224 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 224 E C 1.902 178.505 176.600 0.006 0.000 0.996 224 E CA 0.596 56.952 56.400 -0.073 0.000 0.832 224 E CB -0.052 29.595 29.700 -0.089 0.000 0.756 224 E HN 0.339 nan 8.360 nan 0.000 0.491 225 V N 0.794 120.718 119.914 0.017 0.000 2.283 225 V HA -0.155 3.964 4.120 -0.000 0.000 0.243 225 V C 2.430 178.582 176.094 0.096 0.000 1.039 225 V CA 1.464 63.793 62.300 0.047 0.000 1.016 225 V CB -0.408 31.434 31.823 0.032 0.000 0.650 225 V HN 0.154 nan 8.190 nan 0.000 0.449 226 V N -1.432 118.549 119.914 0.111 0.000 2.548 226 V HA -0.085 4.034 4.120 -0.000 0.000 0.249 226 V C 0.482 176.760 176.094 0.306 0.000 1.055 226 V CA 1.290 63.693 62.300 0.172 0.000 1.065 226 V CB 0.225 32.141 31.823 0.154 0.000 0.681 226 V HN 0.708 nan 8.190 nan 0.000 0.462 227 W N 2.229 123.551 121.300 0.035 0.000 2.534 227 W HA 0.524 5.184 4.660 -0.000 0.000 0.292 227 W C -3.208 173.314 176.519 0.005 0.000 1.027 227 W CA -3.283 54.097 57.345 0.059 0.000 1.304 227 W CB 0.665 30.167 29.460 0.070 0.000 1.187 227 W HN 0.077 nan 8.180 nan 0.000 0.356 228 P HA 0.273 nan 4.420 nan 0.000 0.264 228 P C 0.878 178.161 177.300 -0.028 0.000 1.193 228 P CA 2.246 65.388 63.100 0.070 0.000 0.763 228 P CB 0.913 32.672 31.700 0.099 0.000 0.810 229 G N 1.615 110.325 108.800 -0.151 0.000 2.217 229 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 229 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 229 G C 0.927 175.552 174.900 -0.457 0.000 0.990 229 G CA 0.267 45.236 45.100 -0.218 0.000 0.627 229 G HN 0.377 nan 8.290 nan 0.000 0.522 230 V N 0.613 120.104 119.914 -0.706 0.000 2.282 230 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 230 V C 3.016 178.588 176.094 -0.869 0.000 1.057 230 V CA 3.214 64.925 62.300 -0.981 0.000 1.032 230 V CB -1.874 29.407 31.823 -0.905 0.000 0.645 230 V HN 1.081 nan 8.190 nan 0.000 0.447 231 T N -2.356 111.662 114.554 -0.894 0.000 3.163 231 T HA -0.014 4.336 4.350 -0.000 0.000 0.260 231 T C 1.483 175.845 174.700 -0.564 0.000 1.156 231 T CA 1.221 62.600 62.100 -1.202 0.000 1.072 231 T CB -0.301 68.069 68.868 -0.830 0.000 0.937 231 T HN 0.485 nan 8.240 nan 0.000 0.528 232 S N 0.641 116.117 115.700 -0.373 0.000 2.540 232 S HA 0.398 4.867 4.470 -0.000 0.000 0.218 232 S C 0.649 175.163 174.600 -0.143 0.000 0.977 232 S CA -0.417 57.665 58.200 -0.196 0.000 0.918 232 S CB -0.226 62.884 63.200 -0.151 0.000 0.806 232 S HN 0.515 nan 8.310 nan 0.000 0.496 233 M N 2.229 121.728 119.600 -0.168 0.000 2.249 233 M HA 0.105 4.584 4.480 -0.000 0.000 0.340 233 M C -1.620 174.677 176.300 -0.005 0.000 1.166 233 M CA -1.443 53.808 55.300 -0.082 0.000 1.115 233 M CB -0.112 32.420 32.600 -0.114 0.000 1.606 233 M HN -0.114 nan 8.290 nan 0.000 0.448 234 P HA -0.193 nan 4.420 nan 0.000 0.216 234 P C 0.250 177.559 177.300 0.015 0.000 1.157 234 P CA 1.506 64.597 63.100 -0.015 0.000 0.880 234 P CB 0.138 31.813 31.700 -0.042 0.000 0.791 235 D N -3.351 117.084 120.400 0.059 0.000 2.368 235 D HA 0.026 4.666 4.640 -0.000 0.000 0.218 235 D C 0.283 176.666 176.300 0.139 0.000 1.112 235 D CA -0.250 53.800 54.000 0.083 0.000 0.834 235 D CB -0.358 40.502 40.800 0.101 0.000 0.953 235 D HN 0.221 nan 8.370 nan 0.000 0.505 236 Y N 2.192 122.491 120.300 -0.002 0.000 2.497 236 Y HA 0.100 4.650 4.550 -0.000 0.000 0.334 236 Y C 0.042 175.678 175.900 -0.440 0.000 1.199 236 Y CA 0.090 58.150 58.100 -0.067 0.000 1.425 236 Y CB 0.544 38.942 38.460 -0.104 0.000 1.291 236 Y HN -0.380 nan 8.280 nan 0.000 0.562 237 K N 7.869 127.107 120.400 -1.936 0.000 2.463 237 K HA 0.241 4.561 4.320 -0.000 0.000 0.255 237 K C -2.213 173.610 176.600 -1.295 0.000 0.942 237 K CA -2.096 53.431 56.287 -1.266 0.000 0.814 237 K CB 1.662 33.550 32.500 -1.021 0.000 1.122 237 K HN 0.406 nan 8.250 nan 0.000 0.425 238 P HA -0.128 nan 4.420 nan 0.000 0.226 238 P C 0.656 177.812 177.300 -0.240 0.000 1.146 238 P CA 0.976 63.954 63.100 -0.204 0.000 0.773 238 P CB 0.194 31.901 31.700 0.011 0.000 0.772 239 S N -2.260 113.271 115.700 -0.281 0.000 2.603 239 S HA 0.037 4.507 4.470 -0.000 0.000 0.220 239 S C 0.615 175.189 174.600 -0.045 0.000 0.967 239 S CA -0.492 57.626 58.200 -0.136 0.000 0.920 239 S CB -1.038 62.113 63.200 -0.081 0.000 0.773 239 S HN -0.164 nan 8.310 nan 0.000 0.529 240 F N 3.646 123.496 119.950 -0.167 0.000 2.629 240 F HA 0.285 4.811 4.527 -0.000 0.000 0.377 240 F C -2.000 173.595 175.800 -0.342 0.000 1.101 240 F CA -2.600 55.311 58.000 -0.147 0.000 1.301 240 F CB -0.853 38.108 39.000 -0.065 0.000 1.062 240 F HN 0.048 nan 8.300 nan 0.000 0.583 241 P HA 0.003 nan 4.420 nan 0.000 0.266 241 P C -0.750 176.096 177.300 -0.756 0.000 1.195 241 P CA 0.053 62.639 63.100 -0.856 0.000 0.768 241 P CB 0.352 31.020 31.700 -1.720 0.000 0.838 242 K N 3.189 123.249 120.400 -0.566 0.000 2.244 242 K HA 0.195 4.515 4.320 -0.000 0.000 0.263 242 K C -0.401 176.039 176.600 -0.266 0.000 1.103 242 K CA -0.248 55.850 56.287 -0.314 0.000 0.966 242 K CB 0.582 32.974 32.500 -0.180 0.000 1.429 242 K HN 0.499 nan 8.250 nan 0.000 0.434 243 W N 0.942 122.208 121.300 -0.057 0.000 2.359 243 W HA 0.396 5.055 4.660 -0.000 0.000 0.344 243 W C 0.435 176.958 176.519 0.007 0.000 1.170 243 W CA -0.942 56.396 57.345 -0.013 0.000 1.296 243 W CB 1.170 30.640 29.460 0.015 0.000 1.197 243 W HN 0.413 nan 8.180 nan 0.000 0.618 244 A N 2.378 125.353 122.820 0.259 0.000 2.293 244 A HA 0.460 4.780 4.320 -0.000 0.000 0.302 244 A C 0.189 177.878 177.584 0.175 0.000 1.119 244 A CA -0.692 51.444 52.037 0.164 0.000 0.823 244 A CB 0.464 19.534 19.000 0.116 0.000 1.097 244 A HN 0.679 nan 8.150 nan 0.000 0.491 245 R N 1.086 121.676 120.500 0.149 0.000 2.570 245 R HA 0.083 4.423 4.340 -0.000 0.000 0.277 245 R C -0.272 176.103 176.300 0.126 0.000 1.039 245 R CA 0.359 56.551 56.100 0.153 0.000 1.065 245 R CB 0.236 30.608 30.300 0.120 0.000 0.964 245 R HN 0.812 nan 8.270 nan 0.000 0.428 246 Q N 2.399 122.286 119.800 0.145 0.000 2.230 246 Q HA 0.062 4.402 4.340 -0.000 0.000 0.248 246 Q C -0.836 175.262 176.000 0.163 0.000 0.915 246 Q CA -0.546 55.330 55.803 0.121 0.000 0.900 246 Q CB 1.323 30.117 28.738 0.093 0.000 1.229 246 Q HN 0.568 nan 8.270 nan 0.000 0.439 247 D N 0.579 121.047 120.400 0.113 0.000 2.417 247 D HA -0.030 4.610 4.640 -0.000 0.000 0.250 247 D C 0.113 176.545 176.300 0.220 0.000 1.166 247 D CA 0.003 54.070 54.000 0.111 0.000 0.881 247 D CB 0.409 41.242 40.800 0.054 0.000 1.164 247 D HN 0.330 nan 8.370 nan 0.000 0.467 248 F N 1.840 121.758 119.950 -0.053 0.000 2.307 248 F HA -0.166 4.360 4.527 -0.000 0.000 0.301 248 F C 2.675 178.421 175.800 -0.090 0.000 1.076 248 F CA 1.009 58.956 58.000 -0.087 0.000 1.383 248 F CB -1.160 37.776 39.000 -0.105 0.000 1.055 248 F HN 0.464 nan 8.300 nan 0.000 0.526 249 S N -0.205 115.560 115.700 0.108 0.000 2.400 249 S HA -0.213 4.257 4.470 -0.000 0.000 0.232 249 S C 1.837 176.433 174.600 -0.006 0.000 1.025 249 S CA 1.105 59.322 58.200 0.029 0.000 0.993 249 S CB -0.459 62.752 63.200 0.018 0.000 0.808 249 S HN 0.450 nan 8.310 nan 0.000 0.478 250 K N 0.786 121.188 120.400 0.003 0.000 2.098 250 K HA 0.148 4.468 4.320 -0.000 0.000 0.203 250 K C 2.166 178.716 176.600 -0.083 0.000 1.051 250 K CA 1.008 57.276 56.287 -0.032 0.000 0.957 250 K CB -0.471 32.020 32.500 -0.015 0.000 0.738 250 K HN 0.245 nan 8.250 nan 0.000 0.447 251 V N 1.460 121.314 119.914 -0.101 0.000 2.295 251 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 251 V C 1.165 177.064 176.094 -0.326 0.000 1.049 251 V CA 1.212 63.363 62.300 -0.248 0.000 1.024 251 V CB -0.162 31.409 31.823 -0.421 0.000 0.648 251 V HN 0.037 nan 8.190 nan 0.000 0.447 252 V N 0.698 120.427 119.914 -0.308 0.000 2.383 252 V HA 0.259 4.378 4.120 -0.000 0.000 0.264 252 V C -1.841 174.143 176.094 -0.183 0.000 1.001 252 V CA -0.838 61.281 62.300 -0.302 0.000 0.828 252 V CB 0.950 32.510 31.823 -0.439 0.000 1.069 252 V HN 0.301 nan 8.190 nan 0.000 0.451 253 P HA -0.055 nan 4.420 nan 0.000 0.215 253 P C -1.182 176.075 177.300 -0.071 0.000 1.157 253 P CA 1.481 64.530 63.100 -0.084 0.000 0.868 253 P CB -0.628 31.027 31.700 -0.075 0.000 0.788 254 P HA -0.006 nan 4.420 nan 0.000 0.234 254 P C 0.142 177.417 177.300 -0.043 0.000 1.167 254 P CA 0.451 63.519 63.100 -0.054 0.000 0.763 254 P CB -0.145 31.522 31.700 -0.055 0.000 0.835 255 L N 1.889 123.067 121.223 -0.076 0.000 2.331 255 L HA 0.174 4.514 4.340 -0.000 0.000 0.278 255 L C 0.507 177.377 176.870 -0.000 0.000 1.106 255 L CA -0.671 54.132 54.840 -0.061 0.000 0.824 255 L CB -0.019 41.928 42.059 -0.187 0.000 1.142 255 L HN -0.061 nan 8.230 nan 0.000 0.443 256 D N 2.153 122.592 120.400 0.065 0.000 2.384 256 D HA -0.027 4.613 4.640 -0.000 0.000 0.244 256 D C 0.835 177.179 176.300 0.074 0.000 1.251 256 D CA -0.144 53.903 54.000 0.078 0.000 0.961 256 D CB 0.337 41.207 40.800 0.118 0.000 1.116 256 D HN 0.670 nan 8.370 nan 0.000 0.484 257 E N -0.401 119.842 120.200 0.072 0.000 2.065 257 E HA -0.296 4.054 4.350 -0.000 0.000 0.201 257 E C 1.115 177.776 176.600 0.102 0.000 1.016 257 E CA 1.701 58.141 56.400 0.067 0.000 0.818 257 E CB -0.022 29.710 29.700 0.053 0.000 0.749 257 E HN 0.447 nan 8.360 nan 0.000 0.453 258 D N -0.695 119.801 120.400 0.161 0.000 2.123 258 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 258 D C 1.819 178.215 176.300 0.161 0.000 0.992 258 D CA 1.424 55.589 54.000 0.276 0.000 0.833 258 D CB -0.610 40.404 40.800 0.355 0.000 0.954 258 D HN 0.396 nan 8.370 nan 0.000 0.455 259 G N 0.218 109.027 108.800 0.016 0.000 2.421 259 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 259 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 259 G C 1.784 176.559 174.900 -0.207 0.000 1.143 259 G CA 0.188 45.022 45.100 -0.444 0.000 0.784 259 G HN 0.219 nan 8.290 nan 0.000 0.541 260 R N 0.245 120.714 120.500 -0.053 0.000 2.115 260 R HA 0.045 4.385 4.340 -0.000 0.000 0.226 260 R C 2.868 179.200 176.300 0.054 0.000 1.100 260 R CA 1.127 57.264 56.100 0.060 0.000 0.980 260 R CB -0.214 30.152 30.300 0.109 0.000 0.875 260 R HN 0.392 nan 8.270 nan 0.000 0.445 261 S N 0.778 116.499 115.700 0.034 0.000 2.368 261 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 261 S C 1.882 176.475 174.600 -0.011 0.000 1.029 261 S CA 0.890 59.137 58.200 0.078 0.000 0.988 261 S CB -0.114 63.227 63.200 0.236 0.000 0.838 261 S HN 0.245 nan 8.310 nan 0.000 0.462 262 L N 1.378 122.422 121.223 -0.298 0.000 2.017 262 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 262 L C 2.227 179.040 176.870 -0.097 0.000 1.073 262 L CA 1.805 56.352 54.840 -0.489 0.000 0.745 262 L CB -0.943 40.568 42.059 -0.914 0.000 0.894 262 L HN 0.450 nan 8.230 nan 0.000 0.432 263 L N -0.406 120.836 121.223 0.031 0.000 2.042 263 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 263 L C 2.719 179.675 176.870 0.143 0.000 1.076 263 L CA 2.261 57.147 54.840 0.077 0.000 0.749 263 L CB -0.938 41.040 42.059 -0.134 0.000 0.893 263 L HN 0.628 nan 8.230 nan 0.000 0.432 264 S N -1.857 113.979 115.700 0.228 0.000 2.428 264 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 264 S C 1.814 176.480 174.600 0.109 0.000 1.014 264 S CA 0.900 59.201 58.200 0.170 0.000 0.957 264 S CB -0.563 62.537 63.200 -0.168 0.000 0.784 264 S HN 0.679 nan 8.310 nan 0.000 0.499 265 Q N 0.365 120.226 119.800 0.102 0.000 2.297 265 Q HA 0.187 4.527 4.340 -0.000 0.000 0.204 265 Q C 2.036 178.104 176.000 0.114 0.000 0.962 265 Q CA 1.103 56.990 55.803 0.141 0.000 0.879 265 Q CB -0.352 28.456 28.738 0.117 0.000 0.947 265 Q HN 0.649 nan 8.270 nan 0.000 0.462 266 M N -0.252 119.386 119.600 0.064 0.000 2.419 266 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 266 M C 1.063 177.338 176.300 -0.041 0.000 1.082 266 M CA 0.991 56.312 55.300 0.036 0.000 1.119 266 M CB 0.349 32.957 32.600 0.013 0.000 1.398 266 M HN 0.131 nan 8.290 nan 0.000 0.453 267 L N -1.339 119.831 121.223 -0.088 0.000 2.910 267 L HA 0.220 4.560 4.340 -0.000 0.000 0.252 267 L C 0.182 177.051 176.870 -0.003 0.000 1.195 267 L CA -0.452 54.204 54.840 -0.306 0.000 1.003 267 L CB -0.616 41.173 42.059 -0.450 0.000 1.328 267 L HN 0.156 nan 8.230 nan 0.000 0.540 268 H N -0.901 118.180 119.070 0.018 0.000 3.034 268 H HA -0.083 4.473 4.556 -0.000 0.000 0.324 268 H C 0.752 176.091 175.328 0.018 0.000 1.015 268 H CA 0.724 56.785 56.048 0.022 0.000 1.429 268 H CB 0.593 30.375 29.762 0.033 0.000 1.429 268 H HN 0.036 nan 8.280 nan 0.000 0.585 269 Y N 1.244 121.565 120.300 0.034 0.000 2.145 269 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 269 Y C 1.409 176.748 175.900 -0.935 0.000 1.145 269 Y CA 1.632 59.568 58.100 -0.274 0.000 1.148 269 Y CB -0.092 38.302 38.460 -0.111 0.000 0.981 269 Y HN 0.657 nan 8.280 nan 0.000 0.507 270 D N 1.199 121.331 120.400 -0.447 0.000 2.342 270 D HA 0.010 4.649 4.640 -0.000 0.000 0.260 270 D C -1.851 174.315 176.300 -0.222 0.000 1.278 270 D CA -1.789 51.859 54.000 -0.587 0.000 0.910 270 D CB 1.049 41.849 40.800 -0.000 0.000 1.079 270 D HN 0.076 nan 8.370 nan 0.000 0.496 271 P HA -0.124 nan 4.420 nan 0.000 0.219 271 P C 0.885 178.185 177.300 -0.000 0.000 1.146 271 P CA 0.736 63.814 63.100 -0.037 0.000 0.808 271 P CB 0.375 32.100 31.700 0.041 0.000 0.779 272 N N -0.490 118.218 118.700 0.014 0.000 2.396 272 N HA -0.075 4.665 4.740 -0.000 0.000 0.180 272 N C 1.382 176.866 175.510 -0.043 0.000 1.028 272 N CA 0.918 53.976 53.050 0.014 0.000 0.893 272 N CB -0.070 38.448 38.487 0.051 0.000 0.967 272 N HN 0.190 nan 8.380 nan 0.000 0.440 273 K N 0.505 120.829 120.400 -0.125 0.000 2.354 273 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 273 K C 0.664 177.022 176.600 -0.404 0.000 1.045 273 K CA -0.198 55.898 56.287 -0.318 0.000 1.026 273 K CB 0.621 32.742 32.500 -0.632 0.000 0.866 273 K HN 0.106 nan 8.250 nan 0.000 0.530 274 R N 1.733 122.114 120.500 -0.197 0.000 2.640 274 R HA 0.053 4.393 4.340 -0.000 0.000 0.270 274 R C 0.196 176.488 176.300 -0.014 0.000 1.024 274 R CA -0.006 56.072 56.100 -0.036 0.000 1.085 274 R CB 0.156 30.514 30.300 0.098 0.000 0.963 274 R HN 0.054 nan 8.270 nan 0.000 0.426 275 I N 3.203 123.789 120.570 0.027 0.000 2.752 275 I HA -0.092 4.077 4.170 -0.000 0.000 0.287 275 I C 0.433 176.601 176.117 0.085 0.000 1.188 275 I CA 0.536 61.871 61.300 0.057 0.000 1.427 275 I CB 0.746 38.798 38.000 0.087 0.000 1.365 275 I HN 0.838 nan 8.210 nan 0.000 0.585 276 S N 5.699 121.454 115.700 0.091 0.000 2.655 276 S HA 0.427 4.897 4.470 -0.000 0.000 0.265 276 S C 1.012 175.691 174.600 0.132 0.000 1.240 276 S CA -0.178 58.093 58.200 0.119 0.000 0.986 276 S CB 1.588 64.854 63.200 0.110 0.000 0.985 276 S HN 0.792 nan 8.310 nan 0.000 0.562 277 A N 1.176 124.088 122.820 0.153 0.000 1.898 277 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 277 A C 2.159 179.788 177.584 0.075 0.000 1.181 277 A CA 1.634 53.727 52.037 0.093 0.000 0.620 277 A CB -0.919 18.104 19.000 0.038 0.000 0.819 277 A HN 0.936 nan 8.150 nan 0.000 0.442 278 K N 0.017 120.470 120.400 0.089 0.000 2.057 278 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 278 K C 2.043 178.703 176.600 0.099 0.000 1.049 278 K CA 1.407 57.741 56.287 0.077 0.000 0.931 278 K CB -0.373 32.174 32.500 0.079 0.000 0.714 278 K HN 0.303 nan 8.250 nan 0.000 0.440 279 A N 1.140 124.027 122.820 0.112 0.000 1.969 279 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 279 A C 2.333 180.030 177.584 0.188 0.000 1.169 279 A CA 1.502 53.618 52.037 0.132 0.000 0.635 279 A CB -0.576 18.492 19.000 0.114 0.000 0.810 279 A HN 0.503 nan 8.150 nan 0.000 0.445 280 A N -0.064 122.872 122.820 0.193 0.000 1.972 280 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 280 A C 2.049 179.874 177.584 0.401 0.000 1.169 280 A CA 1.401 53.602 52.037 0.274 0.000 0.635 280 A CB -0.576 18.550 19.000 0.211 0.000 0.810 280 A HN 0.479 nan 8.150 nan 0.000 0.446 281 L N -1.161 120.205 121.223 0.239 0.000 2.265 281 L HA -0.141 4.198 4.340 -0.000 0.000 0.215 281 L C 2.569 179.656 176.870 0.361 0.000 1.117 281 L CA 0.853 55.810 54.840 0.195 0.000 0.782 281 L CB -0.268 41.789 42.059 -0.003 0.000 0.914 281 L HN 0.442 nan 8.230 nan 0.000 0.441 282 A N -2.382 120.627 122.820 0.314 0.000 2.308 282 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 282 A C 0.868 178.628 177.584 0.294 0.000 1.216 282 A CA -0.212 51.986 52.037 0.267 0.000 0.864 282 A CB -0.502 18.602 19.000 0.173 0.000 0.902 282 A HN 0.294 nan 8.150 nan 0.000 0.499 283 H N 0.850 120.105 119.070 0.309 0.000 2.690 283 H HA 0.134 4.690 4.556 -0.000 0.000 0.365 283 H C -1.783 173.650 175.328 0.174 0.000 1.142 283 H CA -1.117 55.057 56.048 0.210 0.000 1.417 283 H CB 1.274 31.152 29.762 0.194 0.000 1.446 283 H HN 0.017 nan 8.280 nan 0.000 0.599 284 P HA -0.142 nan 4.420 nan 0.000 0.225 284 P C 1.434 178.807 177.300 0.121 0.000 1.148 284 P CA 0.658 63.752 63.100 -0.010 0.000 0.779 284 P CB -0.277 31.357 31.700 -0.111 0.000 0.780 285 F N 0.007 120.047 119.950 0.150 0.000 2.236 285 F HA -0.168 4.358 4.527 -0.000 0.000 0.302 285 F C 1.344 176.925 175.800 -0.366 0.000 1.073 285 F CA 1.448 59.355 58.000 -0.155 0.000 1.336 285 F CB -0.544 38.227 39.000 -0.382 0.000 1.040 285 F HN -0.202 nan 8.300 nan 0.000 0.507 286 F N 0.623 120.580 119.950 0.012 0.000 2.727 286 F HA 0.068 4.595 4.527 -0.000 0.000 0.302 286 F C 2.259 177.904 175.800 -0.258 0.000 1.097 286 F CA 0.285 58.141 58.000 -0.240 0.000 1.330 286 F CB -1.122 37.788 39.000 -0.150 0.000 1.084 286 F HN 0.127 nan 8.300 nan 0.000 0.578 287 Q N 0.683 120.469 119.800 -0.022 0.000 2.152 287 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 287 Q C 0.212 176.154 176.000 -0.097 0.000 0.985 287 Q CA 2.234 58.012 55.803 -0.042 0.000 0.863 287 Q CB -0.862 27.861 28.738 -0.025 0.000 0.904 287 Q HN 0.396 nan 8.270 nan 0.000 0.422 288 D N 0.586 120.904 120.400 -0.138 0.000 2.358 288 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 288 D C 0.147 176.341 176.300 -0.177 0.000 1.123 288 D CA -0.352 53.565 54.000 -0.139 0.000 0.833 288 D CB 0.372 41.096 40.800 -0.126 0.000 0.946 288 D HN 0.093 nan 8.370 nan 0.000 0.505 289 V N 1.426 121.192 119.914 -0.246 0.000 2.788 289 V HA 0.240 4.360 4.120 -0.000 0.000 0.307 289 V C 0.504 176.477 176.094 -0.203 0.000 1.069 289 V CA 0.798 62.926 62.300 -0.286 0.000 1.173 289 V CB 0.728 32.217 31.823 -0.555 0.000 0.925 289 V HN 0.570 nan 8.190 nan 0.000 0.492 290 T N 3.327 117.800 114.554 -0.136 0.000 2.742 290 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 290 T C -0.506 174.168 174.700 -0.043 0.000 1.025 290 T CA -0.858 61.194 62.100 -0.079 0.000 1.020 290 T CB 1.600 70.430 68.868 -0.064 0.000 1.317 290 T HN 0.642 nan 8.240 nan 0.000 0.538 291 K N 1.972 122.360 120.400 -0.020 0.000 2.606 291 K HA 0.407 4.727 4.320 -0.000 0.000 0.196 291 K C -2.568 174.023 176.600 -0.014 0.000 1.048 291 K CA -1.792 54.496 56.287 0.002 0.000 1.017 291 K CB 0.363 32.877 32.500 0.024 0.000 1.413 291 K HN 0.415 nan 8.250 nan 0.000 0.568 292 P HA 0.064 nan 4.420 nan 0.000 0.272 292 P C -0.637 176.641 177.300 -0.036 0.000 1.240 292 P CA -0.569 62.508 63.100 -0.039 0.000 0.791 292 P CB 0.831 32.496 31.700 -0.058 0.000 0.978 293 V N 2.997 122.899 119.914 -0.020 0.000 2.481 293 V HA 0.302 4.421 4.120 -0.000 0.000 0.286 293 V C -1.766 174.322 176.094 -0.010 0.000 1.042 293 V CA -1.514 60.776 62.300 -0.017 0.000 0.928 293 V CB 0.833 32.651 31.823 -0.008 0.000 0.986 293 V HN 0.656 nan 8.190 nan 0.000 0.462 294 P HA 0.058 nan 4.420 nan 0.000 0.272 294 P C -0.670 176.699 177.300 0.115 0.000 1.230 294 P CA -0.188 62.926 63.100 0.023 0.000 0.788 294 P CB 0.456 32.051 31.700 -0.175 0.000 0.949 295 H N 2.904 122.071 119.070 0.162 0.000 2.761 295 H HA 0.317 4.873 4.556 -0.000 0.000 0.284 295 H C -0.579 174.864 175.328 0.191 0.000 1.105 295 H CA -0.297 55.827 56.048 0.125 0.000 1.352 295 H CB -0.042 29.779 29.762 0.099 0.000 1.423 295 H HN 0.263 nan 8.280 nan 0.000 0.464 296 L N 0.000 121.062 121.223 -0.268 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.750 54.840 -0.151 0.000 0.813 296 L CB 0.000 41.909 42.059 -0.249 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502