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 1xya_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYQPTPEDRF TFGLWTVGWQ GRDPFGDATR PALDPVETVQ RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GSSDTERESH IKRFRQALDA TGMTVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA KTYVAWGGRE GAESGAAKDV DATA SEQUENCE RVALDRMKEA FDLLGEYVTS QGYDTRFAIE PKPNEPRGDI LLPTVGHALA DATA SEQUENCE FIERLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQSG DATA SEQUENCE IKYDQDLRFG AGDLRAAFWL VDLLESAGYE GPRHFDFKPP RTEDIDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR ASRLDELAQP TAADGVQELL DATA SEQUENCE ADRTAFEDFD VDAAAARGMA FERLDQLAMD HLLGAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.676 174.600 0.127 0.000 1.055 1 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1 S CB 0.000 63.217 63.200 0.029 0.000 0.593 2 Y N -0.170 120.163 120.300 0.055 0.000 2.961 2 Y HA -0.131 4.424 4.550 0.008 0.000 0.184 2 Y C 0.340 176.295 175.900 0.092 0.000 1.515 2 Y CA 0.556 58.704 58.100 0.079 0.000 0.883 2 Y CB -1.490 37.023 38.460 0.087 0.000 1.412 2 Y HN 0.716 nan 8.280 nan 0.000 0.362 3 Q N 4.732 124.631 119.800 0.164 0.000 2.279 3 Q HA 0.362 4.706 4.340 0.007 0.000 0.256 3 Q C -2.261 173.853 176.000 0.190 0.000 0.937 3 Q CA -2.074 53.817 55.803 0.146 0.000 0.933 3 Q CB 0.844 29.634 28.738 0.086 0.000 1.189 3 Q HN 0.226 nan 8.270 nan 0.000 0.417 4 P HA 0.051 nan 4.420 nan 0.000 0.271 4 P C -0.988 176.431 177.300 0.198 0.000 1.233 4 P CA -0.156 63.130 63.100 0.309 0.000 0.764 4 P CB 0.589 32.519 31.700 0.384 0.000 0.825 5 T N 0.575 115.211 114.554 0.138 0.000 2.895 5 T HA 0.367 4.721 4.350 0.007 0.000 0.283 5 T C -1.932 172.762 174.700 -0.010 0.000 1.014 5 T CA -2.426 59.705 62.100 0.050 0.000 1.037 5 T CB 1.236 70.109 68.868 0.007 0.000 1.006 5 T HN -0.023 nan 8.240 nan 0.000 0.468 6 P HA -0.298 nan 4.420 nan 0.000 0.229 6 P C 1.460 178.525 177.300 -0.392 0.000 1.147 6 P CA 1.711 64.717 63.100 -0.157 0.000 0.949 6 P CB 0.035 31.678 31.700 -0.096 0.000 0.786 7 E N -1.360 118.676 120.200 -0.274 0.000 2.338 7 E HA -0.149 4.205 4.350 0.007 0.000 0.197 7 E C 1.212 177.623 176.600 -0.316 0.000 1.007 7 E CA 0.875 57.106 56.400 -0.281 0.000 0.849 7 E CB -0.800 28.799 29.700 -0.170 0.000 0.774 7 E HN 0.440 nan 8.360 nan 0.000 0.506 8 D N 0.883 121.061 120.400 -0.370 0.000 2.312 8 D HA -0.053 4.592 4.640 0.007 0.000 0.211 8 D C 0.294 176.121 176.300 -0.788 0.000 0.964 8 D CA 0.285 53.902 54.000 -0.640 0.000 0.877 8 D CB 0.032 40.288 40.800 -0.907 0.000 0.924 8 D HN -0.042 nan 8.370 nan 0.000 0.515 9 R N -1.068 119.149 120.500 -0.472 0.000 3.651 9 R HA -0.179 4.165 4.340 0.007 0.000 0.292 9 R C -0.855 175.350 176.300 -0.159 0.000 1.161 9 R CA 0.079 56.047 56.100 -0.220 0.000 0.787 9 R CB -2.686 27.472 30.300 -0.236 0.000 1.249 9 R HN 0.041 nan 8.270 nan 0.000 0.476 10 F N 0.191 120.149 119.950 0.014 0.000 2.467 10 F HA 0.348 4.879 4.527 0.006 0.000 0.362 10 F C 1.541 177.394 175.800 0.088 0.000 1.090 10 F CA 0.136 58.135 58.000 -0.002 0.000 1.202 10 F CB 0.816 39.926 39.000 0.183 0.000 1.113 10 F HN 0.099 nan 8.300 nan 0.000 0.541 11 T N 0.210 114.837 114.554 0.123 0.000 2.906 11 T HA 0.837 5.191 4.350 0.007 0.000 0.295 11 T C -1.084 173.603 174.700 -0.023 0.000 1.075 11 T CA -0.833 61.388 62.100 0.202 0.000 1.005 11 T CB 1.848 70.857 68.868 0.234 0.000 1.136 11 T HN 0.165 nan 8.240 nan 0.000 0.498 12 F N -0.539 119.517 119.950 0.178 0.000 2.613 12 F HA 0.690 5.223 4.527 0.009 0.000 0.310 12 F C 0.769 176.545 175.800 -0.039 0.000 1.085 12 F CA -0.823 57.176 58.000 -0.002 0.000 0.945 12 F CB 2.180 41.245 39.000 0.109 0.000 1.298 12 F HN 1.052 nan 8.300 nan 0.000 0.455 13 G N 1.560 110.226 108.800 -0.224 0.000 2.476 13 G HA2 0.407 4.371 3.960 0.007 0.000 0.269 13 G HA3 0.407 4.371 3.960 0.007 0.000 0.269 13 G C 0.733 175.427 174.900 -0.344 0.000 1.195 13 G CA -0.569 44.108 45.100 -0.704 0.000 0.843 13 G HN 0.784 nan 8.290 nan 0.000 0.545 14 L N 0.195 121.428 121.223 0.016 0.000 2.131 14 L HA -0.077 4.267 4.340 0.007 0.000 0.210 14 L C 2.470 179.456 176.870 0.195 0.000 1.092 14 L CA 1.410 56.367 54.840 0.196 0.000 0.759 14 L CB -0.248 42.006 42.059 0.324 0.000 0.903 14 L HN 0.927 nan 8.230 nan 0.000 0.435 15 W N -0.385 121.069 121.300 0.256 0.000 2.937 15 W HA -0.003 4.661 4.660 0.006 0.000 0.245 15 W C 2.200 178.805 176.519 0.143 0.000 1.306 15 W CA 0.743 58.221 57.345 0.222 0.000 1.470 15 W CB -1.165 28.467 29.460 0.286 0.000 1.132 15 W HN 0.035 nan 8.180 nan 0.000 0.675 16 T N -0.382 113.926 114.554 -0.409 0.000 2.739 16 T HA -0.186 4.168 4.350 0.007 0.000 0.249 16 T C 1.860 176.376 174.700 -0.307 0.000 1.050 16 T CA 2.126 63.989 62.100 -0.396 0.000 1.165 16 T CB -1.189 67.466 68.868 -0.355 0.000 0.872 16 T HN 0.267 nan 8.240 nan 0.000 0.411 17 V N 0.291 120.079 119.914 -0.210 0.000 2.759 17 V HA 0.248 4.372 4.120 0.007 0.000 0.256 17 V C 2.635 178.626 176.094 -0.173 0.000 1.080 17 V CA 1.477 63.622 62.300 -0.259 0.000 1.101 17 V CB -1.706 29.942 31.823 -0.291 0.000 0.698 17 V HN 0.634 nan 8.190 nan 0.000 0.477 18 G N -1.284 107.505 108.800 -0.018 0.000 2.920 18 G HA2 -0.118 3.846 3.960 0.007 0.000 0.208 18 G HA3 -0.118 3.846 3.960 0.007 0.000 0.208 18 G C 0.311 175.290 174.900 0.132 0.000 1.159 18 G CA -0.314 44.823 45.100 0.062 0.000 0.784 18 G HN 0.643 nan 8.290 nan 0.000 0.535 19 W N 2.050 123.316 121.300 -0.058 0.000 2.417 19 W HA 0.185 4.852 4.660 0.010 0.000 0.332 19 W C 1.091 177.583 176.519 -0.046 0.000 1.413 19 W CA -0.386 56.945 57.345 -0.023 0.000 1.299 19 W CB 0.506 29.931 29.460 -0.058 0.000 1.304 19 W HN 0.176 nan 8.180 nan 0.000 0.565 20 Q N 4.272 123.842 119.800 -0.384 0.000 2.444 20 Q HA 0.112 4.456 4.340 0.007 0.000 0.206 20 Q C 1.701 177.217 176.000 -0.807 0.000 0.948 20 Q CA 0.795 56.330 55.803 -0.447 0.000 0.946 20 Q CB 0.165 28.751 28.738 -0.254 0.000 1.027 20 Q HN 1.004 nan 8.270 nan 0.000 0.513 21 G N 2.053 109.770 108.800 -1.805 0.000 2.176 21 G HA2 -0.294 3.670 3.960 0.007 0.000 0.232 21 G HA3 -0.294 3.670 3.960 0.007 0.000 0.232 21 G C 0.196 174.550 174.900 -0.909 0.000 0.986 21 G CA 0.091 44.181 45.100 -1.684 0.000 0.643 21 G HN 0.332 nan 8.290 nan 0.000 0.522 22 R N 1.205 121.359 120.500 -0.576 0.000 2.401 22 R HA 0.514 4.859 4.340 0.007 0.000 0.299 22 R C 0.173 176.546 176.300 0.121 0.000 1.064 22 R CA 0.539 56.550 56.100 -0.149 0.000 1.000 22 R CB 0.362 30.609 30.300 -0.089 0.000 0.973 22 R HN 0.446 nan 8.270 nan 0.000 0.438 23 D N 3.535 124.011 120.400 0.127 0.000 2.614 23 D HA 0.376 5.020 4.640 0.007 0.000 0.264 23 D C -1.895 174.427 176.300 0.037 0.000 1.092 23 D CA -1.782 52.333 54.000 0.192 0.000 1.071 23 D CB 0.681 41.635 40.800 0.256 0.000 1.443 23 D HN 0.383 nan 8.370 nan 0.000 0.528 24 P HA -0.060 nan 4.420 nan 0.000 0.219 24 P C 0.382 177.357 177.300 -0.542 0.000 1.146 24 P CA 1.040 63.941 63.100 -0.331 0.000 0.808 24 P CB -0.028 31.396 31.700 -0.460 0.000 0.779 25 F N -0.320 119.621 119.950 -0.015 0.000 2.647 25 F HA 0.512 5.043 4.527 0.007 0.000 0.300 25 F C 1.350 177.138 175.800 -0.020 0.000 1.106 25 F CA -0.135 57.852 58.000 -0.023 0.000 1.313 25 F CB 0.563 39.540 39.000 -0.037 0.000 1.007 25 F HN -0.085 nan 8.300 nan 0.000 0.536 26 G N -0.888 107.955 108.800 0.072 0.000 2.673 26 G HA2 0.368 4.333 3.960 0.007 0.000 0.292 26 G HA3 0.368 4.333 3.960 0.007 0.000 0.292 26 G C -1.809 173.085 174.900 -0.011 0.000 1.450 26 G CA -0.755 44.368 45.100 0.038 0.000 0.837 26 G HN -0.218 nan 8.290 nan 0.000 0.505 27 D N 0.219 120.602 120.400 -0.029 0.000 2.354 27 D HA 0.536 5.180 4.640 0.007 0.000 0.247 27 D C 0.996 177.234 176.300 -0.103 0.000 1.138 27 D CA 0.321 54.288 54.000 -0.056 0.000 0.958 27 D CB 1.487 42.260 40.800 -0.045 0.000 1.144 27 D HN 0.654 nan 8.370 nan 0.000 0.458 28 A N 0.177 122.920 122.820 -0.128 0.000 2.565 28 A HA 0.198 4.523 4.320 0.007 0.000 0.237 28 A C 1.197 178.677 177.584 -0.173 0.000 1.053 28 A CA 0.450 52.368 52.037 -0.197 0.000 0.755 28 A CB -0.132 18.770 19.000 -0.163 0.000 0.980 28 A HN 0.617 nan 8.150 nan 0.000 0.506 29 T N 0.014 114.433 114.554 -0.224 0.000 3.040 29 T HA 0.280 4.634 4.350 0.007 0.000 0.250 29 T C 0.685 175.299 174.700 -0.144 0.000 1.058 29 T CA 0.116 62.119 62.100 -0.161 0.000 0.988 29 T CB 0.048 68.820 68.868 -0.159 0.000 0.993 29 T HN 0.658 nan 8.240 nan 0.000 0.519 30 R N 1.680 122.076 120.500 -0.173 0.000 2.744 30 R HA 0.516 4.860 4.340 0.007 0.000 0.279 30 R C -2.920 173.315 176.300 -0.108 0.000 0.977 30 R CA -2.420 53.599 56.100 -0.135 0.000 0.906 30 R CB 1.587 31.789 30.300 -0.163 0.000 1.197 30 R HN 0.139 nan 8.270 nan 0.000 0.463 31 P HA 0.023 nan 4.420 nan 0.000 0.269 31 P C -0.715 176.567 177.300 -0.030 0.000 1.215 31 P CA -0.154 62.924 63.100 -0.038 0.000 0.780 31 P CB 0.631 32.322 31.700 -0.014 0.000 0.898 32 A N 3.410 126.225 122.820 -0.008 0.000 2.498 32 A HA 0.240 4.564 4.320 0.007 0.000 0.239 32 A C 0.352 177.961 177.584 0.041 0.000 1.068 32 A CA -0.225 51.822 52.037 0.018 0.000 0.766 32 A CB -0.478 18.542 19.000 0.034 0.000 1.003 32 A HN 0.558 nan 8.150 nan 0.000 0.497 33 L N 1.939 123.198 121.223 0.060 0.000 2.312 33 L HA 0.215 4.560 4.340 0.007 0.000 0.281 33 L C 0.291 177.230 176.870 0.115 0.000 1.070 33 L CA -0.744 54.152 54.840 0.093 0.000 0.805 33 L CB 1.174 43.296 42.059 0.106 0.000 1.174 33 L HN 0.745 nan 8.230 nan 0.000 0.434 34 D N 4.474 124.948 120.400 0.123 0.000 2.425 34 D HA 0.063 4.708 4.640 0.007 0.000 0.247 34 D C -1.716 174.679 176.300 0.158 0.000 1.147 34 D CA -1.616 52.462 54.000 0.130 0.000 0.879 34 D CB 1.802 42.672 40.800 0.116 0.000 1.179 34 D HN 0.211 nan 8.370 nan 0.000 0.456 35 P HA -0.183 nan 4.420 nan 0.000 0.216 35 P C 1.496 178.955 177.300 0.264 0.000 1.150 35 P CA 1.245 64.471 63.100 0.211 0.000 0.843 35 P CB 0.092 31.879 31.700 0.145 0.000 0.787 36 V N -0.768 119.278 119.914 0.220 0.000 2.453 36 V HA -0.206 3.918 4.120 0.007 0.000 0.247 36 V C 2.349 178.512 176.094 0.116 0.000 1.048 36 V CA 2.186 64.585 62.300 0.165 0.000 1.049 36 V CB -1.628 30.263 31.823 0.113 0.000 0.672 36 V HN 0.057 nan 8.190 nan 0.000 0.457 37 E N 1.249 121.519 120.200 0.116 0.000 2.118 37 E HA -0.199 4.155 4.350 0.007 0.000 0.195 37 E C 2.078 178.748 176.600 0.117 0.000 0.992 37 E CA 2.377 58.836 56.400 0.098 0.000 0.804 37 E CB -0.748 29.024 29.700 0.121 0.000 0.741 37 E HN 0.643 nan 8.360 nan 0.000 0.458 38 T N 0.036 114.710 114.554 0.200 0.000 2.684 38 T HA -0.148 4.206 4.350 0.007 0.000 0.267 38 T C 1.858 176.652 174.700 0.157 0.000 1.036 38 T CA 1.535 63.792 62.100 0.263 0.000 1.148 38 T CB -0.380 68.653 68.868 0.276 0.000 0.863 38 T HN 0.054 nan 8.240 nan 0.000 0.436 39 V N 1.923 121.927 119.914 0.151 0.000 2.287 39 V HA -0.214 3.910 4.120 0.007 0.000 0.248 39 V C 2.815 178.918 176.094 0.015 0.000 1.053 39 V CA 1.607 63.964 62.300 0.095 0.000 1.027 39 V CB -0.641 31.224 31.823 0.070 0.000 0.646 39 V HN 0.482 nan 8.190 nan 0.000 0.447 40 Q N -0.315 119.479 119.800 -0.011 0.000 2.061 40 Q HA -0.183 4.161 4.340 0.007 0.000 0.204 40 Q C 2.420 178.334 176.000 -0.142 0.000 0.984 40 Q CA 1.315 57.081 55.803 -0.062 0.000 0.846 40 Q CB -0.521 28.182 28.738 -0.058 0.000 0.902 40 Q HN 0.473 nan 8.270 nan 0.000 0.421 41 R N 0.566 120.921 120.500 -0.242 0.000 2.092 41 R HA 0.055 4.399 4.340 0.007 0.000 0.231 41 R C 2.415 178.444 176.300 -0.452 0.000 1.119 41 R CA 0.601 56.386 56.100 -0.525 0.000 0.970 41 R CB -0.662 28.988 30.300 -1.083 0.000 0.864 41 R HN 0.297 nan 8.270 nan 0.000 0.440 42 L N -0.041 121.037 121.223 -0.242 0.000 2.109 42 L HA -0.048 4.296 4.340 0.007 0.000 0.207 42 L C 2.507 179.355 176.870 -0.037 0.000 1.086 42 L CA 1.063 55.834 54.840 -0.116 0.000 0.760 42 L CB -0.552 41.512 42.059 0.009 0.000 0.910 42 L HN 0.112 nan 8.230 nan 0.000 0.437 43 A N 0.093 122.898 122.820 -0.024 0.000 1.908 43 A HA -0.250 4.074 4.320 0.007 0.000 0.218 43 A C 2.131 179.705 177.584 -0.017 0.000 1.181 43 A CA 1.794 53.834 52.037 0.005 0.000 0.627 43 A CB -0.456 18.539 19.000 -0.008 0.000 0.818 43 A HN 0.448 nan 8.150 nan 0.000 0.445 44 E N -0.784 119.370 120.200 -0.077 0.000 2.085 44 E HA -0.183 4.172 4.350 0.007 0.000 0.194 44 E C 1.544 178.105 176.600 -0.064 0.000 0.994 44 E CA 1.104 57.452 56.400 -0.086 0.000 0.801 44 E CB -0.225 29.384 29.700 -0.152 0.000 0.743 44 E HN 0.430 nan 8.360 nan 0.000 0.453 45 L N -0.686 120.489 121.223 -0.080 0.000 2.551 45 L HA 0.019 4.363 4.340 0.007 0.000 0.228 45 L C 1.506 178.411 176.870 0.058 0.000 1.153 45 L CA 1.517 56.339 54.840 -0.030 0.000 0.851 45 L CB -0.193 41.825 42.059 -0.069 0.000 0.959 45 L HN 0.330 nan 8.230 nan 0.000 0.451 46 G N -2.020 106.833 108.800 0.087 0.000 2.144 46 G HA2 -0.177 3.787 3.960 0.007 0.000 0.218 46 G HA3 -0.177 3.787 3.960 0.007 0.000 0.218 46 G C 0.506 175.561 174.900 0.258 0.000 0.988 46 G CA -0.023 45.170 45.100 0.155 0.000 0.659 46 G HN 0.645 nan 8.290 nan 0.000 0.522 47 A N -0.427 122.558 122.820 0.276 0.000 2.445 47 A HA 0.596 4.920 4.320 0.007 0.000 0.242 47 A C 0.896 178.679 177.584 0.332 0.000 1.075 47 A CA 1.100 53.380 52.037 0.405 0.000 0.777 47 A CB 0.341 19.602 19.000 0.435 0.000 1.013 47 A HN 0.928 nan 8.150 nan 0.000 0.493 48 H N 0.596 119.795 119.070 0.215 0.000 2.562 48 H HA 0.373 4.933 4.556 0.007 0.000 0.267 48 H C 0.764 176.165 175.328 0.123 0.000 0.959 48 H CA 1.029 57.147 56.048 0.117 0.000 1.204 48 H CB 0.296 30.086 29.762 0.047 0.000 1.430 48 H HN 0.918 nan 8.280 nan 0.000 0.545 49 G N -0.857 107.994 108.800 0.085 0.000 2.506 49 G HA2 0.457 4.422 3.960 0.007 0.000 0.292 49 G HA3 0.457 4.422 3.960 0.007 0.000 0.292 49 G C -1.572 173.452 174.900 0.206 0.000 1.425 49 G CA -0.250 44.871 45.100 0.036 0.000 0.788 49 G HN 0.475 nan 8.290 nan 0.000 0.490 50 V N -2.144 117.903 119.914 0.221 0.000 3.001 50 V HA 0.988 5.112 4.120 0.007 0.000 0.314 50 V C 0.059 176.367 176.094 0.356 0.000 1.099 50 V CA -0.023 62.467 62.300 0.317 0.000 0.989 50 V CB 1.379 33.409 31.823 0.345 0.000 1.040 50 V HN 1.616 nan 8.190 nan 0.000 0.434 51 T N 0.152 114.930 114.554 0.372 0.000 2.907 51 T HA 0.946 5.301 4.350 0.007 0.000 0.290 51 T C -0.854 174.160 174.700 0.522 0.000 1.066 51 T CA -0.546 61.770 62.100 0.360 0.000 1.012 51 T CB 2.032 71.022 68.868 0.202 0.000 1.184 51 T HN 1.969 nan 8.240 nan 0.000 0.522 52 F N -1.671 118.461 119.950 0.302 0.000 2.678 52 F HA 0.715 5.248 4.527 0.010 0.000 0.308 52 F C -1.238 174.626 175.800 0.106 0.000 1.118 52 F CA -1.394 56.795 58.000 0.315 0.000 0.959 52 F CB 0.531 39.598 39.000 0.112 0.000 1.305 52 F HN 0.729 nan 8.300 nan 0.000 0.443 53 H N 1.540 120.760 119.070 0.250 0.000 2.481 53 H HA 0.235 4.795 4.556 0.006 0.000 0.339 53 H C 0.544 176.027 175.328 0.257 0.000 1.131 53 H CA 0.395 56.461 56.048 0.030 0.000 1.301 53 H CB 1.126 30.866 29.762 -0.035 0.000 1.476 53 H HN 0.696 nan 8.280 nan 0.000 0.529 54 D N 1.218 121.797 120.400 0.297 0.000 2.133 54 D HA -0.229 4.415 4.640 0.007 0.000 0.192 54 D C 0.614 177.044 176.300 0.217 0.000 1.001 54 D CA 1.493 55.686 54.000 0.322 0.000 0.844 54 D CB -0.163 40.757 40.800 0.199 0.000 0.944 54 D HN 0.531 nan 8.370 nan 0.000 0.447 55 D N 0.242 120.744 120.400 0.170 0.000 2.363 55 D HA -0.055 4.589 4.640 0.007 0.000 0.220 55 D C 1.225 177.598 176.300 0.121 0.000 0.994 55 D CA 0.430 54.505 54.000 0.126 0.000 0.890 55 D CB -0.106 40.765 40.800 0.118 0.000 0.906 55 D HN 0.297 nan 8.370 nan 0.000 0.530 56 D N 0.181 120.703 120.400 0.203 0.000 2.123 56 D HA -0.089 4.555 4.640 0.007 0.000 0.200 56 D C 2.048 178.395 176.300 0.077 0.000 0.976 56 D CA 0.342 54.469 54.000 0.211 0.000 0.831 56 D CB 0.084 41.116 40.800 0.387 0.000 0.974 56 D HN 0.176 nan 8.370 nan 0.000 0.469 57 L N 0.073 121.302 121.223 0.009 0.000 2.102 57 L HA 0.154 4.499 4.340 0.007 0.000 0.202 57 L C 0.324 177.064 176.870 -0.216 0.000 1.076 57 L CA 1.143 55.860 54.840 -0.206 0.000 0.761 57 L CB 0.095 41.878 42.059 -0.460 0.000 0.921 57 L HN -0.186 nan 8.230 nan 0.000 0.444 58 I N 0.644 121.119 120.570 -0.159 0.000 2.382 58 I HA 0.337 4.511 4.170 0.007 0.000 0.286 58 I C -2.268 173.763 176.117 -0.144 0.000 1.002 58 I CA -1.949 59.207 61.300 -0.239 0.000 1.135 58 I CB 1.215 39.157 38.000 -0.098 0.000 1.288 58 I HN -0.027 nan 8.210 nan 0.000 0.448 59 P HA -0.073 nan 4.420 nan 0.000 0.262 59 P C -0.400 176.938 177.300 0.064 0.000 1.182 59 P CA -0.028 63.055 63.100 -0.027 0.000 0.761 59 P CB 0.182 31.858 31.700 -0.039 0.000 0.795 60 F N 3.516 123.472 119.950 0.011 0.000 2.590 60 F HA 0.269 4.800 4.527 0.006 0.000 0.389 60 F C 1.563 177.388 175.800 0.042 0.000 1.049 60 F CA 2.041 60.066 58.000 0.042 0.000 1.199 60 F CB -0.337 38.715 39.000 0.088 0.000 1.058 60 F HN 0.657 nan 8.300 nan 0.000 0.556 61 G N 2.759 111.508 108.800 -0.086 0.000 2.195 61 G HA2 -0.236 3.728 3.960 0.007 0.000 0.224 61 G HA3 -0.236 3.728 3.960 0.007 0.000 0.224 61 G C 0.278 175.178 174.900 -0.001 0.000 0.990 61 G CA -0.028 45.079 45.100 0.012 0.000 0.639 61 G HN 0.789 nan 8.290 nan 0.000 0.514 62 S N 1.678 117.373 115.700 -0.008 0.000 2.516 62 S HA 0.508 4.982 4.470 0.007 0.000 0.282 62 S C 1.070 175.671 174.600 0.001 0.000 1.286 62 S CA 0.384 58.593 58.200 0.015 0.000 1.066 62 S CB 1.078 64.291 63.200 0.021 0.000 0.884 62 S HN 1.487 nan 8.310 nan 0.000 0.491 63 S N 2.706 118.418 115.700 0.021 0.000 2.587 63 S HA 0.067 4.541 4.470 0.007 0.000 0.260 63 S C 0.375 174.990 174.600 0.024 0.000 1.353 63 S CA -0.494 57.716 58.200 0.016 0.000 0.995 63 S CB 0.249 63.463 63.200 0.023 0.000 0.912 63 S HN 0.613 nan 8.310 nan 0.000 0.568 64 D N 0.454 120.865 120.400 0.020 0.000 2.378 64 D HA 0.023 4.668 4.640 0.007 0.000 0.222 64 D C 1.603 177.925 176.300 0.036 0.000 0.980 64 D CA 0.992 55.008 54.000 0.026 0.000 0.907 64 D CB -0.522 40.291 40.800 0.020 0.000 0.899 64 D HN 0.624 nan 8.370 nan 0.000 0.527 65 T N 0.182 114.758 114.554 0.037 0.000 2.939 65 T HA -0.046 4.308 4.350 0.007 0.000 0.254 65 T C 1.561 176.293 174.700 0.053 0.000 1.041 65 T CA 0.717 62.840 62.100 0.038 0.000 1.142 65 T CB 0.152 69.037 68.868 0.029 0.000 0.874 65 T HN 0.010 nan 8.240 nan 0.000 0.452 66 E N 0.952 121.198 120.200 0.078 0.000 2.152 66 E HA 0.033 4.387 4.350 0.007 0.000 0.192 66 E C 2.139 178.877 176.600 0.230 0.000 0.983 66 E CA 0.529 57.014 56.400 0.141 0.000 0.818 66 E CB -0.094 29.737 29.700 0.218 0.000 0.758 66 E HN 0.283 nan 8.360 nan 0.000 0.467 67 R N 1.087 121.674 120.500 0.146 0.000 2.080 67 R HA -0.213 4.132 4.340 0.007 0.000 0.236 67 R C 2.306 178.678 176.300 0.119 0.000 1.137 67 R CA 1.814 57.988 56.100 0.123 0.000 0.943 67 R CB -0.164 30.173 30.300 0.061 0.000 0.846 67 R HN 0.219 nan 8.270 nan 0.000 0.431 68 E N 0.137 120.385 120.200 0.080 0.000 2.048 68 E HA -0.279 4.075 4.350 0.007 0.000 0.202 68 E C 1.815 178.446 176.600 0.052 0.000 1.021 68 E CA 2.071 58.507 56.400 0.059 0.000 0.825 68 E CB -0.346 29.379 29.700 0.041 0.000 0.756 68 E HN 0.361 nan 8.360 nan 0.000 0.454 69 S N -0.740 114.976 115.700 0.026 0.000 2.370 69 S HA -0.210 4.265 4.470 0.007 0.000 0.226 69 S C 1.873 176.433 174.600 -0.067 0.000 1.033 69 S CA 1.734 59.910 58.200 -0.040 0.000 1.011 69 S CB -0.492 62.648 63.200 -0.101 0.000 0.852 69 S HN 0.482 nan 8.310 nan 0.000 0.457 70 H N 0.615 119.704 119.070 0.032 0.000 2.326 70 H HA 0.147 4.708 4.556 0.008 0.000 0.301 70 H C 2.090 177.448 175.328 0.049 0.000 1.081 70 H CA 2.060 58.126 56.048 0.030 0.000 1.334 70 H CB -0.203 29.560 29.762 0.002 0.000 1.385 70 H HN 0.377 nan 8.280 nan 0.000 0.504 71 I N 0.405 121.071 120.570 0.160 0.000 2.226 71 I HA -0.250 3.924 4.170 0.007 0.000 0.245 71 I C 2.422 178.626 176.117 0.145 0.000 1.100 71 I CA 1.222 62.606 61.300 0.141 0.000 1.374 71 I CB -0.187 37.872 38.000 0.098 0.000 1.057 71 I HN 0.186 nan 8.210 nan 0.000 0.413 72 K N 1.238 121.692 120.400 0.090 0.000 2.026 72 K HA -0.175 4.149 4.320 0.007 0.000 0.208 72 K C 2.343 178.976 176.600 0.056 0.000 1.048 72 K CA 1.459 57.780 56.287 0.056 0.000 0.929 72 K CB -0.004 32.513 32.500 0.029 0.000 0.713 72 K HN 0.177 nan 8.250 nan 0.000 0.439 73 R N -0.542 119.996 120.500 0.063 0.000 2.081 73 R HA -0.150 4.194 4.340 0.007 0.000 0.235 73 R C 2.305 178.671 176.300 0.110 0.000 1.131 73 R CA 1.657 57.796 56.100 0.064 0.000 0.960 73 R CB -0.497 29.834 30.300 0.052 0.000 0.856 73 R HN 0.228 nan 8.270 nan 0.000 0.436 74 F N 1.817 121.765 119.950 -0.003 0.000 2.075 74 F HA -0.137 4.394 4.527 0.007 0.000 0.297 74 F C 2.492 178.282 175.800 -0.018 0.000 1.113 74 F CA 1.412 59.405 58.000 -0.011 0.000 1.218 74 F CB -0.234 38.740 39.000 -0.042 0.000 0.984 74 F HN -0.211 nan 8.300 nan 0.000 0.472 75 R N 0.273 120.713 120.500 -0.100 0.000 2.127 75 R HA -0.237 4.107 4.340 0.007 0.000 0.238 75 R C 2.379 178.582 176.300 -0.161 0.000 1.134 75 R CA 1.758 57.744 56.100 -0.191 0.000 0.975 75 R CB -0.474 29.801 30.300 -0.042 0.000 0.865 75 R HN 0.535 nan 8.270 nan 0.000 0.447 76 Q N -0.321 119.426 119.800 -0.088 0.000 2.084 76 Q HA -0.151 4.193 4.340 0.007 0.000 0.202 76 Q C 1.834 177.781 176.000 -0.088 0.000 0.978 76 Q CA 1.838 57.602 55.803 -0.065 0.000 0.844 76 Q CB -0.106 28.616 28.738 -0.026 0.000 0.898 76 Q HN 0.430 nan 8.270 nan 0.000 0.426 77 A N 0.413 123.165 122.820 -0.114 0.000 1.930 77 A HA -0.104 4.220 4.320 0.007 0.000 0.217 77 A C 2.004 179.494 177.584 -0.156 0.000 1.175 77 A CA 0.956 52.929 52.037 -0.108 0.000 0.627 77 A CB -0.536 18.417 19.000 -0.077 0.000 0.815 77 A HN 0.442 nan 8.150 nan 0.000 0.443 78 L N -0.590 120.472 121.223 -0.269 0.000 2.027 78 L HA -0.177 4.168 4.340 0.007 0.000 0.206 78 L C 2.187 178.974 176.870 -0.139 0.000 1.074 78 L CA 1.418 56.111 54.840 -0.246 0.000 0.745 78 L CB -0.751 41.088 42.059 -0.367 0.000 0.898 78 L HN 0.273 nan 8.230 nan 0.000 0.433 79 D N 0.486 120.813 120.400 -0.122 0.000 2.133 79 D HA -0.224 4.420 4.640 0.007 0.000 0.192 79 D C 2.168 178.434 176.300 -0.056 0.000 1.001 79 D CA 1.772 55.728 54.000 -0.074 0.000 0.844 79 D CB -0.104 40.661 40.800 -0.058 0.000 0.944 79 D HN 0.337 nan 8.370 nan 0.000 0.447 80 A N -0.014 122.771 122.820 -0.057 0.000 2.015 80 A HA -0.106 4.218 4.320 0.007 0.000 0.219 80 A C 2.198 179.760 177.584 -0.036 0.000 1.163 80 A CA 2.269 54.281 52.037 -0.041 0.000 0.646 80 A CB -0.483 18.495 19.000 -0.038 0.000 0.806 80 A HN 0.410 nan 8.150 nan 0.000 0.448 81 T N -5.474 109.054 114.554 -0.044 0.000 3.015 81 T HA 0.417 4.771 4.350 0.007 0.000 0.250 81 T C 1.463 176.153 174.700 -0.016 0.000 1.057 81 T CA 1.073 63.155 62.100 -0.029 0.000 1.066 81 T CB 0.254 69.103 68.868 -0.033 0.000 0.959 81 T HN 1.603 nan 8.240 nan 0.000 0.488 82 G N 1.866 110.650 108.800 -0.026 0.000 2.159 82 G HA2 -0.230 3.735 3.960 0.007 0.000 0.256 82 G HA3 -0.230 3.735 3.960 0.007 0.000 0.256 82 G C 0.149 175.038 174.900 -0.020 0.000 0.977 82 G CA 0.115 45.207 45.100 -0.013 0.000 0.652 82 G HN 0.444 nan 8.290 nan 0.000 0.531 83 M N 1.716 121.291 119.600 -0.041 0.000 2.249 83 M HA 0.307 4.791 4.480 0.007 0.000 0.340 83 M C 1.306 177.547 176.300 -0.097 0.000 1.166 83 M CA 1.016 56.281 55.300 -0.058 0.000 1.115 83 M CB 0.231 32.807 32.600 -0.039 0.000 1.606 83 M HN 0.586 nan 8.290 nan 0.000 0.448 84 T N -0.427 114.038 114.554 -0.149 0.000 2.948 84 T HA 0.705 5.059 4.350 0.007 0.000 0.285 84 T C -0.332 174.355 174.700 -0.023 0.000 1.019 84 T CA -0.900 61.125 62.100 -0.125 0.000 1.013 84 T CB 1.625 70.347 68.868 -0.242 0.000 1.117 84 T HN 0.393 nan 8.240 nan 0.000 0.533 85 V N 3.229 123.168 119.914 0.042 0.000 2.327 85 V HA 0.325 4.449 4.120 0.007 0.000 0.272 85 V C -1.963 174.193 176.094 0.104 0.000 1.019 85 V CA -1.514 60.880 62.300 0.157 0.000 0.814 85 V CB 1.181 33.181 31.823 0.294 0.000 1.040 85 V HN 0.767 nan 8.190 nan 0.000 0.440 86 P HA 0.093 nan 4.420 nan 0.000 0.227 86 P C 0.230 177.552 177.300 0.036 0.000 1.161 86 P CA 0.725 63.858 63.100 0.054 0.000 0.788 86 P CB 0.387 32.128 31.700 0.068 0.000 0.822 87 M N -0.787 118.818 119.600 0.007 0.000 2.471 87 M HA 0.656 5.140 4.480 0.007 0.000 0.284 87 M C -2.190 173.970 176.300 -0.233 0.000 1.203 87 M CA -0.939 54.280 55.300 -0.135 0.000 0.915 87 M CB 2.090 34.525 32.600 -0.274 0.000 1.734 87 M HN -0.162 nan 8.290 nan 0.000 0.485 88 A N 1.777 124.333 122.820 -0.439 0.000 2.569 88 A HA 0.939 5.264 4.320 0.007 0.000 0.290 88 A C -1.090 175.878 177.584 -1.027 0.000 1.136 88 A CA -0.403 51.162 52.037 -0.786 0.000 0.710 88 A CB 1.988 20.437 19.000 -0.919 0.000 1.303 88 A HN 0.909 nan 8.150 nan 0.000 0.413 89 T N -0.791 113.191 114.554 -0.954 0.000 2.762 89 T HA 0.698 5.052 4.350 0.007 0.000 0.301 89 T C -1.082 173.414 174.700 -0.340 0.000 1.299 89 T CA -0.001 61.623 62.100 -0.793 0.000 1.005 89 T CB 1.599 70.101 68.868 -0.611 0.000 1.377 89 T HN 0.914 nan 8.240 nan 0.000 0.504 90 T N 2.983 117.505 114.554 -0.054 0.000 2.855 90 T HA 0.468 4.823 4.350 0.007 0.000 0.281 90 T C -0.315 174.433 174.700 0.081 0.000 1.007 90 T CA -0.776 61.364 62.100 0.066 0.000 1.009 90 T CB 1.064 69.976 68.868 0.073 0.000 0.983 90 T HN 0.533 nan 8.240 nan 0.000 0.455 91 N N 2.838 121.501 118.700 -0.060 0.000 2.439 91 N HA 0.171 4.915 4.740 0.007 0.000 0.243 91 N C -0.467 174.673 175.510 -0.617 0.000 1.088 91 N CA -0.280 52.478 53.050 -0.487 0.000 0.940 91 N CB 0.095 38.244 38.487 -0.563 0.000 1.180 91 N HN 0.574 nan 8.380 nan 0.000 0.505 92 L N 4.644 125.475 121.223 -0.653 0.000 3.154 92 L HA 0.268 4.613 4.340 0.007 0.000 0.266 92 L C 0.045 176.542 176.870 -0.622 0.000 1.300 92 L CA -0.172 54.029 54.840 -1.065 0.000 1.028 92 L CB -0.336 41.197 42.059 -0.877 0.000 1.412 92 L HN 0.495 nan 8.230 nan 0.000 0.564 93 F N -5.294 114.488 119.950 -0.280 0.000 2.839 93 F HA 0.226 4.758 4.527 0.008 0.000 0.355 93 F C 1.627 177.457 175.800 0.049 0.000 0.904 93 F CA -0.185 57.754 58.000 -0.102 0.000 1.098 93 F CB -0.192 38.696 39.000 -0.187 0.000 0.982 93 F HN -0.263 nan 8.300 nan 0.000 0.600 94 T N -0.471 113.977 114.554 -0.177 0.000 2.770 94 T HA -0.080 4.275 4.350 0.007 0.000 0.258 94 T C 0.399 175.104 174.700 0.008 0.000 1.039 94 T CA 1.486 63.577 62.100 -0.015 0.000 1.143 94 T CB -0.574 68.205 68.868 -0.148 0.000 0.866 94 T HN 0.357 nan 8.240 nan 0.000 0.428 95 H N 2.985 122.021 119.070 -0.056 0.000 2.928 95 H HA 0.080 4.640 4.556 0.007 0.000 0.338 95 H C -1.435 173.797 175.328 -0.159 0.000 1.047 95 H CA -1.425 54.488 56.048 -0.225 0.000 1.435 95 H CB 1.014 30.482 29.762 -0.490 0.000 1.428 95 H HN -0.041 nan 8.280 nan 0.000 0.590 96 P HA -0.217 nan 4.420 nan 0.000 0.220 96 P C 1.561 178.784 177.300 -0.129 0.000 1.144 96 P CA 0.827 63.786 63.100 -0.234 0.000 0.800 96 P CB 0.096 31.625 31.700 -0.286 0.000 0.772 97 V N -1.107 118.767 119.914 -0.067 0.000 2.594 97 V HA -0.178 3.946 4.120 0.007 0.000 0.253 97 V C 1.504 177.392 176.094 -0.343 0.000 1.069 97 V CA 1.575 63.720 62.300 -0.258 0.000 1.082 97 V CB -1.219 30.330 31.823 -0.456 0.000 0.680 97 V HN -0.107 nan 8.190 nan 0.000 0.469 98 F N 1.068 121.061 119.950 0.072 0.000 2.664 98 F HA 0.205 4.738 4.527 0.009 0.000 0.301 98 F C 1.980 177.777 175.800 -0.005 0.000 1.126 98 F CA 0.242 58.260 58.000 0.029 0.000 1.373 98 F CB -0.743 38.265 39.000 0.013 0.000 1.042 98 F HN 0.298 nan 8.300 nan 0.000 0.535 99 K N -0.275 120.165 120.400 0.068 0.000 2.211 99 K HA -0.228 4.097 4.320 0.007 0.000 0.204 99 K C 0.862 177.478 176.600 0.027 0.000 1.047 99 K CA 2.111 58.417 56.287 0.032 0.000 0.935 99 K CB -0.194 32.299 32.500 -0.013 0.000 0.728 99 K HN 0.178 nan 8.250 nan 0.000 0.452 100 D N 0.205 120.627 120.400 0.035 0.000 2.440 100 D HA 0.212 4.856 4.640 0.007 0.000 0.216 100 D C -0.086 176.235 176.300 0.036 0.000 1.150 100 D CA 0.576 54.590 54.000 0.024 0.000 0.832 100 D CB 0.909 41.718 40.800 0.015 0.000 0.992 100 D HN 0.481 nan 8.370 nan 0.000 0.502 101 G N -1.971 106.871 108.800 0.071 0.000 2.381 101 G HA2 0.282 4.247 3.960 0.007 0.000 0.672 101 G HA3 0.282 4.247 3.960 0.007 0.000 0.672 101 G C 0.431 175.436 174.900 0.175 0.000 1.324 101 G CA -0.333 44.800 45.100 0.055 0.000 0.975 101 G HN 0.259 nan 8.290 nan 0.000 0.593 102 G N -1.196 107.633 108.800 0.049 0.000 2.598 102 G HA2 0.441 4.405 3.960 0.007 0.000 0.225 102 G HA3 0.441 4.405 3.960 0.007 0.000 0.225 102 G C 1.310 176.308 174.900 0.163 0.000 1.631 102 G CA 1.003 46.140 45.100 0.061 0.000 0.821 102 G HN 0.514 nan 8.290 nan 0.000 0.610 103 F N 2.183 122.106 119.950 -0.046 0.000 2.365 103 F HA 0.093 4.621 4.527 0.002 0.000 0.300 103 F C 2.586 178.371 175.800 -0.025 0.000 1.090 103 F CA 1.302 59.262 58.000 -0.067 0.000 1.408 103 F CB -0.687 38.224 39.000 -0.149 0.000 1.060 103 F HN 0.279 nan 8.300 nan 0.000 0.534 104 T N -2.735 111.917 114.554 0.163 0.000 3.252 104 T HA 0.656 5.010 4.350 0.007 0.000 0.286 104 T C 0.485 175.227 174.700 0.069 0.000 1.013 104 T CA -0.134 62.024 62.100 0.096 0.000 0.914 104 T CB -0.561 68.343 68.868 0.060 0.000 1.131 104 T HN 0.114 nan 8.240 nan 0.000 0.529 105 A N 1.758 124.631 122.820 0.089 0.000 2.531 105 A HA 0.314 4.639 4.320 0.007 0.000 0.236 105 A C 1.380 178.997 177.584 0.055 0.000 1.062 105 A CA -0.330 51.751 52.037 0.074 0.000 0.760 105 A CB 0.046 19.108 19.000 0.104 0.000 0.995 105 A HN 0.392 nan 8.150 nan 0.000 0.501 106 N N 0.777 119.498 118.700 0.036 0.000 2.244 106 N HA -0.071 4.674 4.740 0.007 0.000 0.183 106 N C -0.215 175.311 175.510 0.027 0.000 1.016 106 N CA 0.980 54.046 53.050 0.027 0.000 0.866 106 N CB -0.090 38.407 38.487 0.016 0.000 0.980 106 N HN 0.654 nan 8.380 nan 0.000 0.430 107 D N 0.569 120.985 120.400 0.027 0.000 2.343 107 D HA 0.013 4.657 4.640 0.007 0.000 0.255 107 D C 1.201 177.524 176.300 0.038 0.000 1.187 107 D CA -0.020 53.994 54.000 0.023 0.000 0.875 107 D CB 1.290 42.097 40.800 0.012 0.000 1.136 107 D HN 0.118 nan 8.370 nan 0.000 0.469 108 R N 2.484 123.003 120.500 0.031 0.000 2.105 108 R HA -0.180 4.164 4.340 0.007 0.000 0.239 108 R C 1.341 177.670 176.300 0.049 0.000 1.135 108 R CA 1.684 57.806 56.100 0.037 0.000 0.967 108 R CB 0.163 30.478 30.300 0.024 0.000 0.861 108 R HN 0.460 nan 8.270 nan 0.000 0.442 109 D N -0.445 119.979 120.400 0.039 0.000 2.178 109 D HA -0.113 4.532 4.640 0.007 0.000 0.202 109 D C 1.803 178.156 176.300 0.087 0.000 0.974 109 D CA 0.906 54.934 54.000 0.046 0.000 0.841 109 D CB -0.384 40.425 40.800 0.014 0.000 0.953 109 D HN 0.189 nan 8.370 nan 0.000 0.478 110 V N 0.772 120.736 119.914 0.083 0.000 2.453 110 V HA -0.140 3.984 4.120 0.007 0.000 0.247 110 V C 2.724 178.965 176.094 0.245 0.000 1.048 110 V CA 1.459 63.842 62.300 0.140 0.000 1.049 110 V CB -0.498 31.370 31.823 0.075 0.000 0.672 110 V HN 0.156 nan 8.190 nan 0.000 0.457 111 R N -0.077 120.530 120.500 0.179 0.000 2.081 111 R HA -0.112 4.232 4.340 0.007 0.000 0.235 111 R C 2.533 178.927 176.300 0.156 0.000 1.131 111 R CA 1.371 57.581 56.100 0.183 0.000 0.960 111 R CB -0.355 30.015 30.300 0.116 0.000 0.856 111 R HN 0.458 nan 8.270 nan 0.000 0.436 112 R N -0.369 120.204 120.500 0.121 0.000 2.081 112 R HA -0.174 4.170 4.340 0.007 0.000 0.235 112 R C 2.210 178.584 176.300 0.124 0.000 1.131 112 R CA 1.583 57.736 56.100 0.088 0.000 0.960 112 R CB -0.451 29.890 30.300 0.069 0.000 0.856 112 R HN 0.242 nan 8.270 nan 0.000 0.436 113 Y N 1.269 121.611 120.300 0.069 0.000 2.165 113 Y HA -0.234 4.321 4.550 0.008 0.000 0.286 113 Y C 2.206 178.210 175.900 0.173 0.000 1.155 113 Y CA 1.259 59.411 58.100 0.088 0.000 1.164 113 Y CB -0.465 38.033 38.460 0.064 0.000 0.978 113 Y HN 0.061 nan 8.280 nan 0.000 0.513 114 A N 0.247 123.188 122.820 0.201 0.000 1.908 114 A HA -0.180 4.145 4.320 0.007 0.000 0.218 114 A C 2.339 179.978 177.584 0.092 0.000 1.181 114 A CA 1.951 54.092 52.037 0.174 0.000 0.627 114 A CB -1.177 18.006 19.000 0.305 0.000 0.818 114 A HN 0.555 nan 8.150 nan 0.000 0.445 115 L N -1.168 120.108 121.223 0.089 0.000 2.056 115 L HA -0.158 4.187 4.340 0.007 0.000 0.207 115 L C 2.878 179.690 176.870 -0.096 0.000 1.078 115 L CA 0.951 55.782 54.840 -0.016 0.000 0.749 115 L CB -0.401 41.592 42.059 -0.110 0.000 0.901 115 L HN 0.264 nan 8.230 nan 0.000 0.433 116 R N 0.259 120.687 120.500 -0.120 0.000 2.081 116 R HA -0.181 4.163 4.340 0.007 0.000 0.235 116 R C 2.169 178.360 176.300 -0.183 0.000 1.131 116 R CA 1.250 57.258 56.100 -0.153 0.000 0.960 116 R CB -0.535 29.699 30.300 -0.111 0.000 0.856 116 R HN 0.339 nan 8.270 nan 0.000 0.436 117 K N 0.153 120.392 120.400 -0.268 0.000 2.063 117 K HA -0.121 4.204 4.320 0.007 0.000 0.208 117 K C 1.834 178.378 176.600 -0.093 0.000 1.048 117 K CA 1.917 58.065 56.287 -0.232 0.000 0.928 117 K CB -0.003 32.294 32.500 -0.338 0.000 0.713 117 K HN 0.078 nan 8.250 nan 0.000 0.442 118 T N 1.402 115.925 114.554 -0.051 0.000 2.674 118 T HA -0.110 4.244 4.350 0.007 0.000 0.265 118 T C 1.844 176.515 174.700 -0.049 0.000 1.039 118 T CA 1.537 63.655 62.100 0.029 0.000 1.150 118 T CB -0.162 68.776 68.868 0.116 0.000 0.864 118 T HN 0.185 nan 8.240 nan 0.000 0.427 119 I N 0.599 121.091 120.570 -0.130 0.000 2.286 119 I HA -0.169 4.005 4.170 0.007 0.000 0.248 119 I C 2.852 178.903 176.117 -0.110 0.000 1.115 119 I CA 1.153 62.318 61.300 -0.226 0.000 1.392 119 I CB -0.333 37.384 38.000 -0.472 0.000 1.065 119 I HN 0.136 nan 8.210 nan 0.000 0.418 120 R N 0.880 121.336 120.500 -0.074 0.000 2.105 120 R HA -0.238 4.106 4.340 0.007 0.000 0.239 120 R C 1.986 178.324 176.300 0.063 0.000 1.135 120 R CA 2.068 58.166 56.100 -0.003 0.000 0.967 120 R CB -0.204 30.083 30.300 -0.022 0.000 0.861 120 R HN 0.277 nan 8.270 nan 0.000 0.442 121 N N 0.002 118.751 118.700 0.082 0.000 2.416 121 N HA 0.020 4.765 4.740 0.007 0.000 0.177 121 N C 1.526 177.141 175.510 0.175 0.000 1.036 121 N CA 0.545 53.706 53.050 0.186 0.000 0.901 121 N CB 0.107 38.750 38.487 0.259 0.000 0.976 121 N HN 0.216 nan 8.380 nan 0.000 0.444 122 I N 0.289 120.838 120.570 -0.034 0.000 2.226 122 I HA -0.238 3.936 4.170 0.007 0.000 0.245 122 I C 1.321 177.441 176.117 0.006 0.000 1.100 122 I CA 1.014 62.219 61.300 -0.157 0.000 1.374 122 I CB -0.202 37.719 38.000 -0.132 0.000 1.057 122 I HN 0.119 nan 8.210 nan 0.000 0.413 123 D N 0.696 121.169 120.400 0.121 0.000 2.097 123 D HA -0.180 4.464 4.640 0.007 0.000 0.195 123 D C 1.998 178.326 176.300 0.047 0.000 0.989 123 D CA 1.160 55.222 54.000 0.104 0.000 0.827 123 D CB -0.311 40.609 40.800 0.199 0.000 0.966 123 D HN 0.173 nan 8.370 nan 0.000 0.456 124 L N 0.877 122.174 121.223 0.123 0.000 2.056 124 L HA -0.017 4.327 4.340 0.007 0.000 0.207 124 L C 2.091 179.091 176.870 0.216 0.000 1.078 124 L CA 1.734 56.678 54.840 0.172 0.000 0.749 124 L CB -0.857 41.343 42.059 0.236 0.000 0.901 124 L HN -0.030 nan 8.230 nan 0.000 0.433 125 A N -1.050 121.919 122.820 0.248 0.000 1.902 125 A HA -0.155 4.169 4.320 0.007 0.000 0.217 125 A C 2.284 179.919 177.584 0.086 0.000 1.181 125 A CA 2.033 54.217 52.037 0.245 0.000 0.623 125 A CB -1.143 18.008 19.000 0.252 0.000 0.818 125 A HN 0.309 nan 8.150 nan 0.000 0.443 126 V N 1.163 121.031 119.914 -0.076 0.000 2.343 126 V HA -0.291 3.833 4.120 0.007 0.000 0.247 126 V C 2.585 178.613 176.094 -0.109 0.000 1.051 126 V CA 2.364 64.537 62.300 -0.211 0.000 1.036 126 V CB -0.913 30.525 31.823 -0.640 0.000 0.654 126 V HN 0.932 nan 8.190 nan 0.000 0.451 127 E N -0.225 119.943 120.200 -0.054 0.000 2.274 127 E HA -0.178 4.176 4.350 0.007 0.000 0.194 127 E C 1.878 178.497 176.600 0.033 0.000 0.996 127 E CA 0.859 57.255 56.400 -0.006 0.000 0.840 127 E CB -0.238 29.473 29.700 0.018 0.000 0.772 127 E HN 0.425 nan 8.360 nan 0.000 0.491 128 L N 0.370 121.642 121.223 0.082 0.000 2.554 128 L HA 0.227 4.572 4.340 0.007 0.000 0.226 128 L C 1.525 178.441 176.870 0.078 0.000 1.137 128 L CA 1.524 56.429 54.840 0.107 0.000 0.863 128 L CB 0.163 42.357 42.059 0.224 0.000 0.985 128 L HN 0.492 nan 8.230 nan 0.000 0.451 129 G N -1.779 107.048 108.800 0.045 0.000 2.163 129 G HA2 -0.169 3.796 3.960 0.007 0.000 0.213 129 G HA3 -0.169 3.796 3.960 0.007 0.000 0.213 129 G C 0.507 175.420 174.900 0.021 0.000 0.991 129 G CA -0.049 45.062 45.100 0.019 0.000 0.653 129 G HN 0.628 nan 8.290 nan 0.000 0.518 130 A N 0.180 123.027 122.820 0.044 0.000 2.450 130 A HA 0.649 4.973 4.320 0.007 0.000 0.255 130 A C 1.277 178.852 177.584 -0.015 0.000 1.096 130 A CA 0.544 52.598 52.037 0.029 0.000 0.778 130 A CB 0.435 19.463 19.000 0.048 0.000 1.031 130 A HN 0.153 nan 8.150 nan 0.000 0.494 131 K N 0.941 121.325 120.400 -0.027 0.000 2.361 131 K HA 0.103 4.427 4.320 0.007 0.000 0.194 131 K C -0.237 176.317 176.600 -0.076 0.000 1.032 131 K CA 0.720 56.971 56.287 -0.062 0.000 1.048 131 K CB 0.547 33.007 32.500 -0.067 0.000 0.842 131 K HN 0.689 nan 8.250 nan 0.000 0.526 132 T N 0.271 114.800 114.554 -0.041 0.000 2.881 132 T HA 0.309 4.663 4.350 0.007 0.000 0.290 132 T C -1.653 173.031 174.700 -0.026 0.000 1.000 132 T CA -0.508 61.578 62.100 -0.023 0.000 0.978 132 T CB 1.451 70.331 68.868 0.019 0.000 0.997 132 T HN -0.026 nan 8.240 nan 0.000 0.443 133 Y N 2.881 123.132 120.300 -0.081 0.000 2.326 133 Y HA 0.589 5.142 4.550 0.004 0.000 0.331 133 Y C -0.633 175.354 175.900 0.145 0.000 0.962 133 Y CA -0.724 57.370 58.100 -0.010 0.000 1.167 133 Y CB 0.930 39.384 38.460 -0.010 0.000 1.148 133 Y HN 0.419 nan 8.280 nan 0.000 0.463 134 V N 5.499 125.262 119.914 -0.251 0.000 2.509 134 V HA 0.676 4.801 4.120 0.007 0.000 0.284 134 V C -0.116 176.036 176.094 0.097 0.000 1.047 134 V CA -0.442 61.834 62.300 -0.040 0.000 0.952 134 V CB 1.223 32.930 31.823 -0.194 0.000 0.988 134 V HN 0.869 nan 8.190 nan 0.000 0.469 135 A N 5.103 128.108 122.820 0.308 0.000 2.291 135 A HA 0.607 4.931 4.320 0.007 0.000 0.311 135 A C -1.303 176.474 177.584 0.321 0.000 1.224 135 A CA -0.458 51.800 52.037 0.368 0.000 0.821 135 A CB 0.419 19.828 19.000 0.681 0.000 1.172 135 A HN 0.945 nan 8.150 nan 0.000 0.494 136 W N 3.545 124.880 121.300 0.057 0.000 2.338 136 W HA 0.551 5.211 4.660 0.001 0.000 0.315 136 W C 0.338 176.837 176.519 -0.032 0.000 1.005 136 W CA -1.171 56.184 57.345 0.018 0.000 1.380 136 W CB 1.129 30.576 29.460 -0.022 0.000 1.235 136 W HN 0.767 nan 8.180 nan 0.000 0.409 137 G N 3.650 112.202 108.800 -0.415 0.000 3.213 137 G HA2 0.285 4.249 3.960 0.007 0.000 0.263 137 G HA3 0.285 4.249 3.960 0.007 0.000 0.263 137 G C 0.970 175.331 174.900 -0.899 0.000 0.829 137 G CA 0.089 44.859 45.100 -0.551 0.000 1.983 137 G HN 0.850 nan 8.290 nan 0.000 0.616 138 G N 1.360 109.184 108.800 -1.627 0.000 2.432 138 G HA2 -0.171 3.793 3.960 0.007 0.000 0.219 138 G HA3 -0.171 3.793 3.960 0.007 0.000 0.219 138 G C 1.690 176.170 174.900 -0.701 0.000 1.135 138 G CA 0.146 44.177 45.100 -1.782 0.000 0.767 138 G HN 0.440 nan 8.290 nan 0.000 0.550 139 R N 0.522 120.739 120.500 -0.472 0.000 2.393 139 R HA 0.136 4.481 4.340 0.007 0.000 0.244 139 R C -0.237 175.960 176.300 -0.172 0.000 0.920 139 R CA -0.020 55.949 56.100 -0.219 0.000 1.076 139 R CB 0.341 30.589 30.300 -0.086 0.000 1.119 139 R HN 0.304 nan 8.270 nan 0.000 0.524 140 E N 1.293 121.358 120.200 -0.226 0.000 2.070 140 E HA 0.434 4.788 4.350 0.007 0.000 0.282 140 E C 0.655 177.183 176.600 -0.121 0.000 1.104 140 E CA -0.077 56.236 56.400 -0.146 0.000 0.876 140 E CB 1.105 30.714 29.700 -0.151 0.000 1.055 140 E HN 0.340 nan 8.360 nan 0.000 0.401 141 G N 1.068 109.821 108.800 -0.078 0.000 2.441 141 G HA2 0.511 4.476 3.960 0.007 0.000 0.222 141 G HA3 0.511 4.476 3.960 0.007 0.000 0.222 141 G C -1.535 173.339 174.900 -0.043 0.000 1.254 141 G CA -0.032 45.029 45.100 -0.066 0.000 0.959 141 G HN 0.707 nan 8.290 nan 0.000 0.474 142 A N -1.655 121.141 122.820 -0.040 0.000 2.597 142 A HA 0.771 5.095 4.320 0.007 0.000 0.292 142 A C -0.400 177.170 177.584 -0.023 0.000 1.057 142 A CA 0.325 52.346 52.037 -0.026 0.000 0.674 142 A CB 1.279 20.268 19.000 -0.019 0.000 1.278 142 A HN 0.622 nan 8.150 nan 0.000 0.416 143 E N 0.052 120.242 120.200 -0.017 0.000 2.473 143 E HA 0.227 4.581 4.350 0.007 0.000 0.204 143 E C 0.329 176.923 176.600 -0.008 0.000 0.994 143 E CA 1.051 57.444 56.400 -0.012 0.000 0.945 143 E CB 0.772 30.466 29.700 -0.010 0.000 0.990 143 E HN 0.772 nan 8.360 nan 0.000 0.493 144 S N -2.272 113.423 115.700 -0.008 0.000 2.588 144 S HA 0.610 5.085 4.470 0.007 0.000 0.275 144 S C 1.064 175.662 174.600 -0.005 0.000 1.130 144 S CA -0.546 57.651 58.200 -0.005 0.000 0.855 144 S CB 1.395 64.593 63.200 -0.004 0.000 1.116 144 S HN 0.007 nan 8.310 nan 0.000 0.472 145 G N 0.352 109.151 108.800 -0.002 0.000 2.403 145 G HA2 0.215 4.179 3.960 0.007 0.000 0.216 145 G HA3 0.215 4.179 3.960 0.007 0.000 0.216 145 G C 1.151 176.052 174.900 0.001 0.000 1.154 145 G CA 0.575 45.674 45.100 -0.001 0.000 0.784 145 G HN 1.195 nan 8.290 nan 0.000 0.538 146 A N 0.492 123.313 122.820 0.001 0.000 2.251 146 A HA 0.639 4.963 4.320 0.007 0.000 0.209 146 A C 2.418 180.003 177.584 0.001 0.000 1.187 146 A CA 1.201 53.239 52.037 0.002 0.000 0.823 146 A CB -0.176 18.825 19.000 0.002 0.000 0.846 146 A HN 0.530 nan 8.150 nan 0.000 0.486 147 A N -0.978 121.842 122.820 -0.001 0.000 2.121 147 A HA 0.158 4.482 4.320 0.007 0.000 0.218 147 A C 0.998 178.582 177.584 0.001 0.000 1.154 147 A CA 1.325 53.361 52.037 -0.001 0.000 0.679 147 A CB -0.075 18.922 19.000 -0.004 0.000 0.795 147 A HN 0.237 nan 8.150 nan 0.000 0.458 148 K N 0.540 120.940 120.400 0.001 0.000 2.615 148 K HA 0.212 4.537 4.320 0.007 0.000 0.249 148 K C -1.945 174.659 176.600 0.006 0.000 0.977 148 K CA -0.472 55.817 56.287 0.003 0.000 0.833 148 K CB 1.084 33.583 32.500 -0.003 0.000 1.208 148 K HN 0.082 nan 8.250 nan 0.000 0.443 149 D N 4.409 124.815 120.400 0.010 0.000 2.336 149 D HA 0.064 4.708 4.640 0.007 0.000 0.249 149 D C 0.571 176.882 176.300 0.018 0.000 1.213 149 D CA 0.009 54.017 54.000 0.014 0.000 0.870 149 D CB 1.281 42.090 40.800 0.016 0.000 1.076 149 D HN 0.329 nan 8.370 nan 0.000 0.483 150 V N 5.567 125.491 119.914 0.018 0.000 2.548 150 V HA -0.146 3.978 4.120 0.007 0.000 0.249 150 V C 2.532 178.647 176.094 0.035 0.000 1.055 150 V CA 1.191 63.503 62.300 0.021 0.000 1.065 150 V CB -0.335 31.497 31.823 0.016 0.000 0.681 150 V HN 0.537 nan 8.190 nan 0.000 0.462 151 R N -0.357 120.164 120.500 0.036 0.000 2.096 151 R HA -0.103 4.242 4.340 0.007 0.000 0.235 151 R C 2.221 178.550 176.300 0.048 0.000 1.127 151 R CA 1.322 57.449 56.100 0.045 0.000 0.968 151 R CB -0.445 29.877 30.300 0.036 0.000 0.861 151 R HN 0.395 nan 8.270 nan 0.000 0.440 152 V N 0.811 120.748 119.914 0.038 0.000 2.379 152 V HA -0.159 3.965 4.120 0.007 0.000 0.245 152 V C 2.394 178.517 176.094 0.048 0.000 1.044 152 V CA 1.787 64.110 62.300 0.038 0.000 1.036 152 V CB -0.535 31.305 31.823 0.028 0.000 0.664 152 V HN 0.374 nan 8.190 nan 0.000 0.453 153 A N -0.204 122.642 122.820 0.044 0.000 1.972 153 A HA -0.145 4.179 4.320 0.007 0.000 0.219 153 A C 2.191 179.820 177.584 0.075 0.000 1.169 153 A CA 1.634 53.701 52.037 0.049 0.000 0.635 153 A CB -0.496 18.522 19.000 0.029 0.000 0.810 153 A HN 0.513 nan 8.150 nan 0.000 0.446 154 L N -0.686 120.590 121.223 0.089 0.000 2.156 154 L HA -0.146 4.198 4.340 0.007 0.000 0.208 154 L C 1.955 178.945 176.870 0.201 0.000 1.095 154 L CA 1.015 55.954 54.840 0.165 0.000 0.770 154 L CB -0.561 41.602 42.059 0.173 0.000 0.914 154 L HN 0.290 nan 8.230 nan 0.000 0.439 155 D N 0.071 120.541 120.400 0.118 0.000 2.104 155 D HA -0.155 4.490 4.640 0.007 0.000 0.194 155 D C 2.328 178.678 176.300 0.084 0.000 0.994 155 D CA 1.009 55.060 54.000 0.086 0.000 0.830 155 D CB -0.108 40.722 40.800 0.050 0.000 0.959 155 D HN 0.125 nan 8.370 nan 0.000 0.452 156 R N -0.044 120.503 120.500 0.078 0.000 2.120 156 R HA -0.049 4.295 4.340 0.007 0.000 0.234 156 R C 2.172 178.522 176.300 0.083 0.000 1.123 156 R CA 0.448 56.585 56.100 0.061 0.000 0.975 156 R CB -0.630 29.706 30.300 0.060 0.000 0.866 156 R HN 0.275 nan 8.270 nan 0.000 0.446 157 M N 1.132 120.836 119.600 0.173 0.000 2.123 157 M HA -0.104 4.380 4.480 0.007 0.000 0.263 157 M C 2.189 178.766 176.300 0.461 0.000 1.069 157 M CA 1.692 57.166 55.300 0.290 0.000 1.133 157 M CB -0.143 32.606 32.600 0.248 0.000 1.356 157 M HN -0.055 nan 8.290 nan 0.000 0.415 158 K N -0.294 120.371 120.400 0.442 0.000 2.057 158 K HA -0.238 4.086 4.320 0.007 0.000 0.207 158 K C 2.038 178.676 176.600 0.062 0.000 1.049 158 K CA 1.881 58.290 56.287 0.203 0.000 0.931 158 K CB -0.353 32.153 32.500 0.011 0.000 0.714 158 K HN 0.538 nan 8.250 nan 0.000 0.440 159 E N 0.014 120.228 120.200 0.023 0.000 2.058 159 E HA -0.224 4.130 4.350 0.007 0.000 0.194 159 E C 1.867 178.385 176.600 -0.137 0.000 0.997 159 E CA 1.178 57.551 56.400 -0.046 0.000 0.801 159 E CB -0.189 29.488 29.700 -0.039 0.000 0.746 159 E HN 0.460 nan 8.360 nan 0.000 0.450 160 A N 0.494 123.153 122.820 -0.267 0.000 1.873 160 A HA -0.200 4.124 4.320 0.007 0.000 0.218 160 A C 1.948 179.144 177.584 -0.647 0.000 1.193 160 A CA 1.629 53.274 52.037 -0.653 0.000 0.629 160 A CB -1.021 17.195 19.000 -1.307 0.000 0.826 160 A HN 0.346 nan 8.150 nan 0.000 0.447 161 F N 0.508 120.270 119.950 -0.313 0.000 2.186 161 F HA -0.124 4.420 4.527 0.028 0.000 0.299 161 F C 2.086 177.812 175.800 -0.122 0.000 1.090 161 F CA 1.544 59.415 58.000 -0.215 0.000 1.307 161 F CB -0.354 38.543 39.000 -0.172 0.000 1.019 161 F HN 0.211 nan 8.300 nan 0.000 0.489 162 D N 0.116 120.538 120.400 0.036 0.000 2.144 162 D HA -0.127 4.518 4.640 0.007 0.000 0.199 162 D C 2.460 178.783 176.300 0.039 0.000 0.984 162 D CA 1.030 55.059 54.000 0.047 0.000 0.834 162 D CB -0.443 40.353 40.800 -0.006 0.000 0.955 162 D HN 0.241 nan 8.370 nan 0.000 0.465 163 L N 0.238 121.437 121.223 -0.040 0.000 2.093 163 L HA -0.102 4.242 4.340 0.007 0.000 0.208 163 L C 2.508 179.381 176.870 0.005 0.000 1.085 163 L CA 0.531 55.349 54.840 -0.037 0.000 0.755 163 L CB -0.249 41.745 42.059 -0.109 0.000 0.904 163 L HN 0.037 nan 8.230 nan 0.000 0.435 164 L N -0.666 120.521 121.223 -0.059 0.000 2.083 164 L HA -0.137 4.207 4.340 0.007 0.000 0.209 164 L C 2.639 179.642 176.870 0.223 0.000 1.083 164 L CA 1.360 56.210 54.840 0.017 0.000 0.752 164 L CB -1.152 40.745 42.059 -0.271 0.000 0.899 164 L HN 0.329 nan 8.230 nan 0.000 0.433 165 G N -0.296 108.631 108.800 0.212 0.000 2.402 165 G HA2 -0.290 3.675 3.960 0.007 0.000 0.216 165 G HA3 -0.290 3.675 3.960 0.007 0.000 0.216 165 G C 1.458 176.474 174.900 0.193 0.000 1.162 165 G CA 0.797 46.076 45.100 0.298 0.000 0.777 165 G HN 0.459 nan 8.290 nan 0.000 0.539 166 E N -0.753 119.534 120.200 0.146 0.000 2.077 166 E HA -0.213 4.142 4.350 0.007 0.000 0.193 166 E C 2.066 178.717 176.600 0.084 0.000 0.989 166 E CA 0.933 57.388 56.400 0.093 0.000 0.800 166 E CB -0.387 29.358 29.700 0.074 0.000 0.746 166 E HN 0.464 nan 8.360 nan 0.000 0.452 167 Y N 1.169 121.477 120.300 0.013 0.000 2.114 167 Y HA -0.221 4.332 4.550 0.005 0.000 0.284 167 Y C 2.215 178.080 175.900 -0.058 0.000 1.143 167 Y CA 2.020 60.109 58.100 -0.019 0.000 1.135 167 Y CB -0.558 37.906 38.460 0.006 0.000 0.980 167 Y HN 0.103 nan 8.280 nan 0.000 0.499 168 V N -3.270 116.628 119.914 -0.026 0.000 2.667 168 V HA -0.143 3.981 4.120 0.007 0.000 0.252 168 V C 1.928 177.883 176.094 -0.231 0.000 1.065 168 V CA 2.254 64.449 62.300 -0.176 0.000 1.083 168 V CB -1.314 30.583 31.823 0.123 0.000 0.692 168 V HN 0.429 nan 8.190 nan 0.000 0.468 169 T N 1.840 116.329 114.554 -0.109 0.000 2.812 169 T HA -0.108 4.246 4.350 0.007 0.000 0.264 169 T C 2.100 176.703 174.700 -0.161 0.000 1.042 169 T CA 2.068 64.111 62.100 -0.095 0.000 1.140 169 T CB -0.390 68.468 68.868 -0.018 0.000 0.870 169 T HN 0.870 nan 8.240 nan 0.000 0.445 170 S N 1.054 116.638 115.700 -0.195 0.000 2.453 170 S HA -0.028 4.447 4.470 0.007 0.000 0.231 170 S C 1.847 176.257 174.600 -0.316 0.000 1.005 170 S CA 0.439 58.520 58.200 -0.199 0.000 0.949 170 S CB -0.216 62.898 63.200 -0.142 0.000 0.774 170 S HN 0.282 nan 8.310 nan 0.000 0.510 171 Q N 0.696 120.162 119.800 -0.556 0.000 2.424 171 Q HA 0.246 4.590 4.340 0.007 0.000 0.204 171 Q C 1.530 177.212 176.000 -0.530 0.000 0.933 171 Q CA 0.736 56.092 55.803 -0.745 0.000 0.929 171 Q CB -0.262 27.518 28.738 -1.595 0.000 1.037 171 Q HN 0.793 nan 8.270 nan 0.000 0.511 172 G N 0.882 109.473 108.800 -0.349 0.000 2.160 172 G HA2 -0.271 3.694 3.960 0.007 0.000 0.251 172 G HA3 -0.271 3.694 3.960 0.007 0.000 0.251 172 G C -0.378 174.498 174.900 -0.041 0.000 1.008 172 G CA -0.010 44.997 45.100 -0.156 0.000 0.724 172 G HN 0.174 nan 8.290 nan 0.000 0.514 173 Y N 0.368 120.594 120.300 -0.123 0.000 2.397 173 Y HA 0.256 4.809 4.550 0.006 0.000 0.335 173 Y C 1.481 177.315 175.900 -0.110 0.000 1.213 173 Y CA -0.984 57.048 58.100 -0.113 0.000 1.391 173 Y CB 0.572 38.953 38.460 -0.132 0.000 1.293 173 Y HN 0.167 nan 8.280 nan 0.000 0.557 174 D N 0.320 120.762 120.400 0.070 0.000 2.277 174 D HA -0.109 4.536 4.640 0.007 0.000 0.208 174 D C 0.412 176.663 176.300 -0.082 0.000 0.962 174 D CA 0.483 54.469 54.000 -0.022 0.000 0.865 174 D CB 0.371 41.149 40.800 -0.037 0.000 0.939 174 D HN 0.574 nan 8.370 nan 0.000 0.510 175 T N 0.510 115.002 114.554 -0.103 0.000 2.939 175 T HA 0.041 4.396 4.350 0.007 0.000 0.319 175 T C 0.230 174.740 174.700 -0.317 0.000 1.082 175 T CA 0.313 62.295 62.100 -0.197 0.000 1.133 175 T CB 0.451 69.199 68.868 -0.201 0.000 1.019 175 T HN 0.063 nan 8.240 nan 0.000 0.548 176 R N 1.902 122.209 120.500 -0.321 0.000 2.892 176 R HA 0.587 4.931 4.340 0.007 0.000 0.265 176 R C -1.112 175.051 176.300 -0.228 0.000 1.025 176 R CA -0.752 55.170 56.100 -0.296 0.000 0.982 176 R CB 1.276 31.449 30.300 -0.211 0.000 1.185 176 R HN 0.431 nan 8.270 nan 0.000 0.484 177 F N 0.240 120.305 119.950 0.192 0.000 2.458 177 F HA 0.666 5.196 4.527 0.005 0.000 0.330 177 F C 0.117 176.141 175.800 0.374 0.000 1.082 177 F CA -0.751 57.428 58.000 0.300 0.000 0.995 177 F CB 2.097 41.282 39.000 0.309 0.000 1.170 177 F HN 0.516 nan 8.300 nan 0.000 0.478 178 A N 3.511 126.638 122.820 0.511 0.000 2.385 178 A HA 0.693 5.017 4.320 0.007 0.000 0.290 178 A C -0.904 176.838 177.584 0.263 0.000 1.094 178 A CA -0.537 51.692 52.037 0.320 0.000 0.729 178 A CB 0.488 19.656 19.000 0.279 0.000 1.194 178 A HN 0.717 nan 8.150 nan 0.000 0.442 179 I N 1.781 122.457 120.570 0.177 0.000 2.441 179 I HA 0.175 4.349 4.170 0.007 0.000 0.287 179 I C 0.609 176.824 176.117 0.163 0.000 1.049 179 I CA 0.099 61.490 61.300 0.152 0.000 1.381 179 I CB 1.260 39.274 38.000 0.022 0.000 1.409 179 I HN 0.742 nan 8.210 nan 0.000 0.523 180 E N 8.767 129.102 120.200 0.225 0.000 2.055 180 E HA 0.348 4.703 4.350 0.007 0.000 0.274 180 E C -2.415 174.382 176.600 0.328 0.000 0.949 180 E CA -1.981 54.573 56.400 0.258 0.000 0.775 180 E CB 1.116 30.978 29.700 0.271 0.000 1.097 180 E HN 0.262 nan 8.360 nan 0.000 0.404 181 P HA 0.228 nan 4.420 nan 0.000 0.277 181 P C -1.315 176.174 177.300 0.315 0.000 1.240 181 P CA -0.402 62.836 63.100 0.230 0.000 0.798 181 P CB 0.833 32.634 31.700 0.168 0.000 0.979 182 K N 2.206 122.711 120.400 0.175 0.000 2.557 182 K HA 0.270 4.594 4.320 0.007 0.000 0.257 182 K C -2.450 174.133 176.600 -0.028 0.000 0.933 182 K CA -1.643 54.648 56.287 0.006 0.000 0.820 182 K CB 2.191 34.626 32.500 -0.109 0.000 1.330 182 K HN 0.113 nan 8.250 nan 0.000 0.432 183 P HA -0.072 nan 4.420 nan 0.000 0.224 183 P C -0.666 176.597 177.300 -0.061 0.000 1.157 183 P CA 0.846 63.912 63.100 -0.057 0.000 0.799 183 P CB 0.113 31.793 31.700 -0.034 0.000 0.809 184 N N -1.318 117.347 118.700 -0.057 0.000 3.227 184 N HA 0.054 4.798 4.740 0.007 0.000 0.241 184 N C -1.394 174.099 175.510 -0.028 0.000 1.480 184 N CA -0.511 52.514 53.050 -0.040 0.000 0.886 184 N CB 1.185 39.658 38.487 -0.024 0.000 1.406 184 N HN -0.099 nan 8.380 nan 0.000 0.514 185 E N -0.089 120.106 120.200 -0.008 0.000 7.387 185 E HA -0.099 4.255 4.350 0.007 0.000 0.318 185 E C -2.130 174.501 176.600 0.051 0.000 0.824 185 E CA -0.073 56.339 56.400 0.020 0.000 1.347 185 E CB 0.175 29.896 29.700 0.036 0.000 0.927 185 E HN 0.571 nan 8.360 nan 0.000 0.269 186 P HA 0.005 nan 4.420 nan 0.000 0.240 186 P C 0.069 177.360 177.300 -0.016 0.000 1.190 186 P CA 0.435 63.542 63.100 0.012 0.000 0.781 186 P CB 0.308 32.021 31.700 0.022 0.000 0.931 187 R N -0.134 120.340 120.500 -0.043 0.000 2.528 187 R HA 0.376 4.720 4.340 0.007 0.000 0.271 187 R C 1.922 178.203 176.300 -0.032 0.000 1.056 187 R CA -0.056 56.017 56.100 -0.045 0.000 1.117 187 R CB -0.723 29.534 30.300 -0.073 0.000 1.085 187 R HN -0.022 nan 8.270 nan 0.000 0.530 188 G N 0.678 109.463 108.800 -0.025 0.000 2.440 188 G HA2 -0.160 3.804 3.960 0.007 0.000 0.218 188 G HA3 -0.160 3.804 3.960 0.007 0.000 0.218 188 G C -0.056 174.829 174.900 -0.024 0.000 1.154 188 G CA 0.857 45.947 45.100 -0.016 0.000 0.767 188 G HN 0.492 nan 8.290 nan 0.000 0.552 189 D N -0.664 119.714 120.400 -0.037 0.000 2.896 189 D HA 0.428 5.073 4.640 0.007 0.000 0.241 189 D C -0.727 175.531 176.300 -0.069 0.000 1.188 189 D CA -0.395 53.575 54.000 -0.050 0.000 0.879 189 D CB 2.414 43.186 40.800 -0.045 0.000 1.553 189 D HN 0.010 nan 8.370 nan 0.000 0.515 190 I N 1.851 122.370 120.570 -0.086 0.000 2.488 190 I HA 0.268 4.442 4.170 0.007 0.000 0.299 190 I C 0.457 176.503 176.117 -0.118 0.000 0.984 190 I CA -0.780 60.453 61.300 -0.111 0.000 1.250 190 I CB 1.438 39.365 38.000 -0.120 0.000 1.389 190 I HN 0.117 nan 8.210 nan 0.000 0.488 191 L N 6.063 127.212 121.223 -0.123 0.000 2.417 191 L HA 0.246 4.591 4.340 0.007 0.000 0.268 191 L C 0.190 176.973 176.870 -0.146 0.000 1.158 191 L CA -0.649 54.116 54.840 -0.126 0.000 0.819 191 L CB 0.281 42.270 42.059 -0.115 0.000 1.112 191 L HN 0.531 nan 8.230 nan 0.000 0.458 192 L N 2.274 123.408 121.223 -0.149 0.000 3.664 192 L HA -0.167 4.178 4.340 0.007 0.000 0.560 192 L C -1.617 175.193 176.870 -0.101 0.000 1.285 192 L CA -0.491 54.285 54.840 -0.108 0.000 0.864 192 L CB -1.131 40.837 42.059 -0.152 0.000 1.512 192 L HN 0.612 nan 8.230 nan 0.000 0.853 193 P HA -0.059 nan 4.420 nan 0.000 0.225 193 P C 0.771 178.035 177.300 -0.060 0.000 1.156 193 P CA 1.614 64.604 63.100 -0.183 0.000 0.787 193 P CB 0.281 31.811 31.700 -0.284 0.000 0.802 194 T N -5.157 109.414 114.554 0.028 0.000 2.865 194 T HA 0.353 4.708 4.350 0.007 0.000 0.294 194 T C 1.100 175.916 174.700 0.194 0.000 1.119 194 T CA -0.673 61.528 62.100 0.167 0.000 1.007 194 T CB 1.338 70.352 68.868 0.243 0.000 1.225 194 T HN -0.287 nan 8.240 nan 0.000 0.515 195 V N 1.510 121.521 119.914 0.163 0.000 2.324 195 V HA -0.090 4.034 4.120 0.007 0.000 0.250 195 V C 2.882 179.039 176.094 0.104 0.000 1.060 195 V CA 2.752 65.123 62.300 0.117 0.000 1.042 195 V CB -1.499 30.368 31.823 0.073 0.000 0.650 195 V HN 1.097 nan 8.190 nan 0.000 0.450 196 G N -1.059 107.806 108.800 0.108 0.000 2.459 196 G HA2 -0.292 3.672 3.960 0.007 0.000 0.217 196 G HA3 -0.292 3.672 3.960 0.007 0.000 0.217 196 G C 1.282 176.189 174.900 0.013 0.000 1.183 196 G CA 1.275 46.395 45.100 0.032 0.000 0.776 196 G HN 0.631 nan 8.290 nan 0.000 0.552 197 H N 0.766 119.861 119.070 0.040 0.000 2.387 197 H HA 0.136 4.723 4.556 0.051 0.000 0.299 197 H C 2.817 178.176 175.328 0.051 0.000 1.099 197 H CA 1.441 57.513 56.048 0.039 0.000 1.315 197 H CB -0.191 29.582 29.762 0.019 0.000 1.380 197 H HN 0.421 nan 8.280 nan 0.000 0.513 198 A N 0.567 123.483 122.820 0.159 0.000 1.930 198 A HA -0.068 4.256 4.320 0.007 0.000 0.217 198 A C 2.306 179.953 177.584 0.105 0.000 1.175 198 A CA 1.038 53.139 52.037 0.107 0.000 0.627 198 A CB -0.677 18.367 19.000 0.072 0.000 0.815 198 A HN 0.322 nan 8.150 nan 0.000 0.443 199 L N -0.724 120.540 121.223 0.068 0.000 2.083 199 L HA -0.205 4.139 4.340 0.007 0.000 0.209 199 L C 3.085 179.978 176.870 0.038 0.000 1.083 199 L CA 1.069 55.930 54.840 0.036 0.000 0.752 199 L CB -0.495 41.583 42.059 0.032 0.000 0.899 199 L HN 0.445 nan 8.230 nan 0.000 0.433 200 A N -0.251 122.600 122.820 0.052 0.000 1.898 200 A HA -0.260 4.064 4.320 0.007 0.000 0.216 200 A C 2.165 179.789 177.584 0.065 0.000 1.181 200 A CA 1.458 53.520 52.037 0.041 0.000 0.620 200 A CB -0.795 18.219 19.000 0.023 0.000 0.819 200 A HN 0.411 nan 8.150 nan 0.000 0.442 201 F N 0.718 120.640 119.950 -0.046 0.000 2.102 201 F HA -0.153 4.354 4.527 -0.034 0.000 0.298 201 F C 1.904 177.627 175.800 -0.129 0.000 1.105 201 F CA 1.688 59.645 58.000 -0.071 0.000 1.239 201 F CB -0.279 38.683 39.000 -0.063 0.000 0.991 201 F HN 0.173 nan 8.300 nan 0.000 0.474 202 I N 0.550 121.057 120.570 -0.105 0.000 2.236 202 I HA -0.315 3.859 4.170 0.007 0.000 0.249 202 I C 2.099 178.072 176.117 -0.240 0.000 1.102 202 I CA 1.385 62.538 61.300 -0.246 0.000 1.365 202 I CB -0.528 37.421 38.000 -0.085 0.000 1.051 202 I HN 0.170 nan 8.210 nan 0.000 0.420 203 E N 0.460 120.572 120.200 -0.147 0.000 2.338 203 E HA -0.171 4.184 4.350 0.007 0.000 0.197 203 E C 1.793 178.304 176.600 -0.148 0.000 1.007 203 E CA 0.783 57.116 56.400 -0.110 0.000 0.849 203 E CB -0.140 29.525 29.700 -0.059 0.000 0.774 203 E HN 0.308 nan 8.360 nan 0.000 0.506 204 R N -0.211 120.144 120.500 -0.242 0.000 2.334 204 R HA 0.257 4.601 4.340 0.007 0.000 0.216 204 R C 0.614 176.723 176.300 -0.317 0.000 0.905 204 R CA -0.087 55.865 56.100 -0.247 0.000 1.064 204 R CB -0.116 30.033 30.300 -0.251 0.000 1.046 204 R HN 0.074 nan 8.270 nan 0.000 0.508 205 L N 0.935 121.923 121.223 -0.391 0.000 2.439 205 L HA 0.130 4.474 4.340 0.007 0.000 0.261 205 L C 1.718 178.491 176.870 -0.162 0.000 1.153 205 L CA -0.215 54.404 54.840 -0.368 0.000 0.808 205 L CB 0.873 42.566 42.059 -0.610 0.000 1.126 205 L HN 0.254 nan 8.230 nan 0.000 0.460 206 E N 0.714 120.865 120.200 -0.082 0.000 2.204 206 E HA -0.132 4.222 4.350 0.007 0.000 0.194 206 E C 0.255 176.884 176.600 0.048 0.000 0.989 206 E CA 1.009 57.402 56.400 -0.012 0.000 0.824 206 E CB 0.069 29.773 29.700 0.008 0.000 0.756 206 E HN 0.484 nan 8.360 nan 0.000 0.477 207 R N 0.933 121.513 120.500 0.133 0.000 2.724 207 R HA 0.215 4.559 4.340 0.007 0.000 0.284 207 R C -2.233 174.247 176.300 0.300 0.000 1.481 207 R CA -1.695 54.525 56.100 0.200 0.000 1.652 207 R CB 1.148 31.586 30.300 0.230 0.000 1.175 207 R HN 0.075 nan 8.270 nan 0.000 0.613 208 P HA -0.232 nan 4.420 nan 0.000 0.221 208 P C 1.110 178.586 177.300 0.293 0.000 1.145 208 P CA 1.046 64.263 63.100 0.194 0.000 0.795 208 P CB 0.299 32.032 31.700 0.054 0.000 0.775 209 E N -0.335 119.999 120.200 0.224 0.000 2.268 209 E HA -0.140 4.214 4.350 0.007 0.000 0.195 209 E C 1.358 178.100 176.600 0.237 0.000 0.995 209 E CA 1.069 57.589 56.400 0.200 0.000 0.836 209 E CB -1.075 28.696 29.700 0.119 0.000 0.763 209 E HN 0.217 nan 8.360 nan 0.000 0.491 210 L N 0.085 121.417 121.223 0.182 0.000 2.599 210 L HA 0.129 4.473 4.340 0.007 0.000 0.230 210 L C -0.191 176.678 176.870 -0.001 0.000 1.141 210 L CA 0.505 55.332 54.840 -0.021 0.000 0.877 210 L CB -0.701 41.204 42.059 -0.256 0.000 1.009 210 L HN 0.036 nan 8.230 nan 0.000 0.447 211 Y N -1.836 118.710 120.300 0.410 0.000 2.457 211 Y HA 0.679 5.237 4.550 0.013 0.000 0.343 211 Y C 0.670 176.481 175.900 -0.148 0.000 0.994 211 Y CA -0.863 57.402 58.100 0.276 0.000 1.031 211 Y CB 1.650 40.166 38.460 0.093 0.000 1.246 211 Y HN -0.158 nan 8.280 nan 0.000 0.449 212 G N 0.446 108.990 108.800 -0.427 0.000 3.021 212 G HA2 0.687 4.651 3.960 0.007 0.000 0.290 212 G HA3 0.687 4.651 3.960 0.007 0.000 0.290 212 G C -1.366 173.311 174.900 -0.372 0.000 1.291 212 G CA -0.668 43.816 45.100 -1.026 0.000 0.834 212 G HN 0.760 nan 8.290 nan 0.000 0.564 213 V N -2.113 117.636 119.914 -0.275 0.000 2.919 213 V HA 0.835 4.960 4.120 0.007 0.000 0.316 213 V C -0.763 175.370 176.094 0.064 0.000 1.077 213 V CA -1.212 61.066 62.300 -0.037 0.000 0.977 213 V CB 2.046 33.864 31.823 -0.008 0.000 1.039 213 V HN 0.668 nan 8.190 nan 0.000 0.441 214 N N 2.266 121.039 118.700 0.122 0.000 2.790 214 N HA 0.547 5.291 4.740 0.007 0.000 0.256 214 N C -3.053 172.553 175.510 0.160 0.000 1.409 214 N CA -1.657 51.497 53.050 0.173 0.000 0.799 214 N CB 1.518 40.108 38.487 0.171 0.000 1.170 214 N HN 0.528 nan 8.380 nan 0.000 0.507 215 P HA 0.176 nan 4.420 nan 0.000 0.274 215 P C -0.910 176.534 177.300 0.240 0.000 1.231 215 P CA -0.038 63.208 63.100 0.244 0.000 0.790 215 P CB 0.854 32.709 31.700 0.259 0.000 0.951 216 E N 1.137 121.404 120.200 0.112 0.000 2.234 216 E HA 0.221 4.575 4.350 0.007 0.000 0.266 216 E C 0.626 176.907 176.600 -0.531 0.000 0.877 216 E CA -0.768 55.491 56.400 -0.235 0.000 0.758 216 E CB 1.346 30.674 29.700 -0.619 0.000 1.170 216 E HN 0.000 nan 8.360 nan 0.000 0.415 217 V N 3.997 123.300 119.914 -1.017 0.000 2.222 217 V HA -0.325 3.800 4.120 0.007 0.000 0.252 217 V C 2.012 177.745 176.094 -0.601 0.000 1.060 217 V CA 2.645 64.097 62.300 -1.413 0.000 1.027 217 V CB -0.807 30.618 31.823 -0.662 0.000 0.644 217 V HN 0.946 nan 8.190 nan 0.000 0.448 218 G N -1.967 106.647 108.800 -0.310 0.000 2.432 218 G HA2 -0.236 3.728 3.960 0.007 0.000 0.219 218 G HA3 -0.236 3.728 3.960 0.007 0.000 0.219 218 G C 1.280 176.200 174.900 0.034 0.000 1.135 218 G CA 1.006 46.037 45.100 -0.114 0.000 0.767 218 G HN 0.709 nan 8.290 nan 0.000 0.550 219 H N -0.026 118.983 119.070 -0.102 0.000 2.357 219 H HA -0.013 4.545 4.556 0.004 0.000 0.301 219 H C 2.474 177.817 175.328 0.025 0.000 1.082 219 H CA 0.881 56.913 56.048 -0.026 0.000 1.342 219 H CB 0.330 30.096 29.762 0.007 0.000 1.389 219 H HN 0.238 nan 8.280 nan 0.000 0.511 220 E N 1.061 121.383 120.200 0.203 0.000 2.150 220 E HA -0.131 4.223 4.350 0.007 0.000 0.193 220 E C 2.064 178.743 176.600 0.131 0.000 0.985 220 E CA 0.725 57.251 56.400 0.209 0.000 0.814 220 E CB -0.121 29.807 29.700 0.380 0.000 0.752 220 E HN 0.627 nan 8.360 nan 0.000 0.466 221 Q N -0.203 119.645 119.800 0.080 0.000 2.291 221 Q HA 0.040 4.385 4.340 0.007 0.000 0.205 221 Q C 2.045 178.058 176.000 0.022 0.000 0.970 221 Q CA 0.656 56.482 55.803 0.038 0.000 0.876 221 Q CB -0.124 28.611 28.738 -0.006 0.000 0.935 221 Q HN 0.278 nan 8.270 nan 0.000 0.455 222 M N -0.415 119.200 119.600 0.025 0.000 2.460 222 M HA -0.079 4.405 4.480 0.007 0.000 0.263 222 M C 1.519 177.829 176.300 0.016 0.000 1.071 222 M CA 0.908 56.212 55.300 0.007 0.000 1.096 222 M CB 0.183 32.781 32.600 -0.003 0.000 1.408 222 M HN 0.113 nan 8.290 nan 0.000 0.463 223 A N -0.513 122.328 122.820 0.034 0.000 2.423 223 A HA 0.506 4.831 4.320 0.007 0.000 0.246 223 A C 1.452 179.057 177.584 0.035 0.000 1.278 223 A CA 0.378 52.435 52.037 0.034 0.000 0.903 223 A CB -0.537 18.489 19.000 0.045 0.000 0.997 223 A HN 0.575 nan 8.150 nan 0.000 0.510 224 G N -0.532 108.287 108.800 0.030 0.000 2.168 224 G HA2 -0.243 3.721 3.960 0.007 0.000 0.257 224 G HA3 -0.243 3.721 3.960 0.007 0.000 0.257 224 G C 0.140 175.057 174.900 0.027 0.000 0.997 224 G CA 0.692 45.806 45.100 0.023 0.000 0.708 224 G HN 0.481 nan 8.290 nan 0.000 0.520 225 L N -0.227 121.025 121.223 0.049 0.000 2.416 225 L HA 0.410 4.755 4.340 0.007 0.000 0.262 225 L C 0.797 177.695 176.870 0.047 0.000 1.093 225 L CA -1.096 53.774 54.840 0.049 0.000 0.801 225 L CB 0.733 42.841 42.059 0.083 0.000 1.191 225 L HN 0.140 nan 8.230 nan 0.000 0.459 226 N N 0.780 119.473 118.700 -0.012 0.000 2.415 226 N HA -0.010 4.734 4.740 0.007 0.000 0.246 226 N C 0.445 175.985 175.510 0.049 0.000 1.078 226 N CA 0.061 53.068 53.050 -0.071 0.000 0.942 226 N CB 0.622 38.862 38.487 -0.411 0.000 1.140 226 N HN 0.503 nan 8.380 nan 0.000 0.501 227 F N 6.962 126.910 119.950 -0.002 0.000 2.102 227 F HA 0.085 4.618 4.527 0.010 0.000 0.298 227 F C -0.897 174.938 175.800 0.059 0.000 1.105 227 F CA 0.891 58.913 58.000 0.038 0.000 1.239 227 F CB -0.930 38.102 39.000 0.052 0.000 0.991 227 F HN 0.478 nan 8.300 nan 0.000 0.474 228 P HA -0.214 nan 4.420 nan 0.000 0.216 228 P C 1.340 178.643 177.300 0.004 0.000 1.154 228 P CA 2.148 65.242 63.100 -0.009 0.000 0.865 228 P CB -0.332 31.454 31.700 0.144 0.000 0.789 229 H N -1.678 117.323 119.070 -0.114 0.000 2.353 229 H HA -0.040 4.518 4.556 0.004 0.000 0.300 229 H C 2.199 177.444 175.328 -0.139 0.000 1.090 229 H CA 0.902 56.877 56.048 -0.122 0.000 1.327 229 H CB -0.543 29.160 29.762 -0.098 0.000 1.383 229 H HN 0.192 nan 8.280 nan 0.000 0.508 230 G N 1.225 110.003 108.800 -0.036 0.000 2.408 230 G HA2 -0.180 3.785 3.960 0.007 0.000 0.217 230 G HA3 -0.180 3.785 3.960 0.007 0.000 0.217 230 G C 1.596 176.384 174.900 -0.185 0.000 1.150 230 G CA 0.403 45.445 45.100 -0.098 0.000 0.776 230 G HN 0.175 nan 8.290 nan 0.000 0.542 231 I N 1.908 122.269 120.570 -0.349 0.000 2.315 231 I HA -0.100 4.074 4.170 0.007 0.000 0.248 231 I C 3.225 179.257 176.117 -0.142 0.000 1.117 231 I CA 1.097 62.209 61.300 -0.314 0.000 1.404 231 I CB -1.293 36.438 38.000 -0.449 0.000 1.071 231 I HN 0.254 nan 8.210 nan 0.000 0.419 232 A N 0.223 122.980 122.820 -0.104 0.000 1.908 232 A HA -0.278 4.047 4.320 0.007 0.000 0.218 232 A C 2.363 179.949 177.584 0.003 0.000 1.181 232 A CA 1.943 53.950 52.037 -0.050 0.000 0.627 232 A CB -0.739 18.205 19.000 -0.093 0.000 0.818 232 A HN 0.541 nan 8.150 nan 0.000 0.445 233 Q N -0.746 119.041 119.800 -0.023 0.000 2.119 233 Q HA -0.042 4.303 4.340 0.007 0.000 0.201 233 Q C 2.129 178.207 176.000 0.130 0.000 0.972 233 Q CA 1.332 57.167 55.803 0.053 0.000 0.847 233 Q CB -0.318 28.415 28.738 -0.010 0.000 0.903 233 Q HN 0.602 nan 8.270 nan 0.000 0.433 234 A N 0.584 123.430 122.820 0.043 0.000 1.930 234 A HA -0.121 4.203 4.320 0.007 0.000 0.217 234 A C 1.992 179.610 177.584 0.057 0.000 1.175 234 A CA 0.965 53.019 52.037 0.029 0.000 0.627 234 A CB -0.574 18.408 19.000 -0.029 0.000 0.815 234 A HN 0.445 nan 8.150 nan 0.000 0.443 235 L N -2.651 118.610 121.223 0.063 0.000 2.093 235 L HA -0.170 4.174 4.340 0.007 0.000 0.208 235 L C 2.463 179.416 176.870 0.138 0.000 1.085 235 L CA 1.326 56.220 54.840 0.090 0.000 0.755 235 L CB -0.398 41.703 42.059 0.071 0.000 0.904 235 L HN 0.755 nan 8.230 nan 0.000 0.435 236 W N 0.759 122.048 121.300 -0.018 0.000 2.363 236 W HA -0.206 4.432 4.660 -0.036 0.000 0.296 236 W C 2.349 178.866 176.519 -0.004 0.000 1.212 236 W CA 1.560 58.896 57.345 -0.015 0.000 1.260 236 W CB -0.043 29.398 29.460 -0.032 0.000 1.131 236 W HN 0.080 nan 8.180 nan 0.000 0.530 237 A N -0.110 122.753 122.820 0.072 0.000 2.167 237 A HA 0.299 4.624 4.320 0.007 0.000 0.214 237 A C 1.825 179.370 177.584 -0.065 0.000 1.151 237 A CA 1.261 53.257 52.037 -0.069 0.000 0.735 237 A CB -1.129 17.900 19.000 0.049 0.000 0.802 237 A HN 0.935 nan 8.150 nan 0.000 0.467 238 G N -0.955 107.842 108.800 -0.004 0.000 2.147 238 G HA2 -0.216 3.748 3.960 0.007 0.000 0.244 238 G HA3 -0.216 3.748 3.960 0.007 0.000 0.244 238 G C 0.530 175.506 174.900 0.126 0.000 1.005 238 G CA 0.571 45.703 45.100 0.054 0.000 0.713 238 G HN 0.353 nan 8.290 nan 0.000 0.515 239 K N -0.809 119.616 120.400 0.041 0.000 2.413 239 K HA 0.289 4.614 4.320 0.007 0.000 0.204 239 K C 0.792 177.305 176.600 -0.144 0.000 1.041 239 K CA -0.456 55.739 56.287 -0.153 0.000 1.082 239 K CB 0.649 33.024 32.500 -0.209 0.000 0.871 239 K HN 0.421 nan 8.250 nan 0.000 0.535 240 L N 2.310 123.590 121.223 0.095 0.000 2.448 240 L HA 0.150 4.494 4.340 0.007 0.000 0.278 240 L C 0.356 177.475 176.870 0.415 0.000 1.201 240 L CA 0.166 55.085 54.840 0.132 0.000 1.036 240 L CB -0.342 41.750 42.059 0.055 0.000 1.325 240 L HN -0.082 nan 8.230 nan 0.000 0.441 241 F N 2.663 122.714 119.950 0.168 0.000 2.512 241 F HA 0.173 4.718 4.527 0.031 0.000 0.296 241 F C 1.203 177.180 175.800 0.295 0.000 1.110 241 F CA 0.148 58.270 58.000 0.202 0.000 1.446 241 F CB -0.560 38.536 39.000 0.161 0.000 1.092 241 F HN 0.558 nan 8.300 nan 0.000 0.554 242 H N -1.727 117.546 119.070 0.338 0.000 2.950 242 H HA 0.444 5.003 4.556 0.005 0.000 0.307 242 H C -1.568 173.828 175.328 0.113 0.000 1.403 242 H CA -0.776 55.421 56.048 0.248 0.000 1.145 242 H CB 1.839 31.695 29.762 0.156 0.000 1.844 242 H HN -0.036 nan 8.280 nan 0.000 0.515 243 I N 2.040 122.567 120.570 -0.072 0.000 2.752 243 I HA 0.221 4.396 4.170 0.007 0.000 0.295 243 I C -1.549 174.566 176.117 -0.003 0.000 1.219 243 I CA -0.588 60.699 61.300 -0.022 0.000 1.030 243 I CB 2.174 40.051 38.000 -0.204 0.000 1.259 243 I HN 0.429 nan 8.210 nan 0.000 0.423 244 D N 7.529 127.970 120.400 0.068 0.000 2.408 244 D HA 0.534 5.179 4.640 0.007 0.000 0.243 244 D C -0.947 175.296 176.300 -0.095 0.000 1.075 244 D CA 0.054 54.082 54.000 0.046 0.000 0.832 244 D CB 2.202 43.050 40.800 0.080 0.000 1.162 244 D HN 0.324 nan 8.370 nan 0.000 0.515 245 L N 3.271 124.385 121.223 -0.182 0.000 2.307 245 L HA 0.540 4.885 4.340 0.007 0.000 0.284 245 L C 0.255 177.176 176.870 0.085 0.000 1.023 245 L CA -0.715 54.018 54.840 -0.179 0.000 0.810 245 L CB 1.024 42.744 42.059 -0.565 0.000 1.231 245 L HN 0.411 nan 8.230 nan 0.000 0.423 246 N N 1.601 120.408 118.700 0.179 0.000 3.441 246 N HA 0.580 5.325 4.740 0.007 0.000 0.313 246 N C -0.999 174.602 175.510 0.152 0.000 1.526 246 N CA -0.522 52.653 53.050 0.207 0.000 0.871 246 N CB 1.111 39.660 38.487 0.105 0.000 1.779 246 N HN 0.501 nan 8.380 nan 0.000 0.529 247 G N -1.546 107.283 108.800 0.048 0.000 2.574 247 G HA2 0.584 4.548 3.960 0.007 0.000 0.299 247 G HA3 0.584 4.548 3.960 0.007 0.000 0.299 247 G C -1.773 173.092 174.900 -0.058 0.000 1.298 247 G CA -0.355 44.728 45.100 -0.029 0.000 0.952 247 G HN 0.690 nan 8.290 nan 0.000 0.477 248 Q N -0.402 119.351 119.800 -0.079 0.000 2.295 248 Q HA 0.491 4.836 4.340 0.007 0.000 0.268 248 Q C -0.672 175.277 176.000 -0.085 0.000 1.010 248 Q CA -0.616 55.128 55.803 -0.098 0.000 0.856 248 Q CB 1.720 30.401 28.738 -0.096 0.000 1.349 248 Q HN 0.589 nan 8.270 nan 0.000 0.412 249 S N 1.984 117.628 115.700 -0.093 0.000 2.835 249 S HA 0.786 5.260 4.470 0.007 0.000 0.194 249 S C 0.462 175.027 174.600 -0.058 0.000 1.364 249 S CA -0.076 58.084 58.200 -0.065 0.000 1.167 249 S CB 0.117 63.285 63.200 -0.052 0.000 1.223 249 S HN 1.285 nan 8.310 nan 0.000 0.512 250 G N 1.413 110.180 108.800 -0.054 0.000 2.384 250 G HA2 -0.023 3.942 3.960 0.007 0.000 0.668 250 G HA3 -0.023 3.942 3.960 0.007 0.000 0.668 250 G C -0.991 173.885 174.900 -0.040 0.000 1.280 250 G CA -1.123 43.955 45.100 -0.036 0.000 0.992 250 G HN 0.508 nan 8.290 nan 0.000 0.512 251 I N 2.126 122.685 120.570 -0.018 0.000 2.308 251 I HA 0.471 4.645 4.170 0.007 0.000 0.293 251 I C 0.687 176.804 176.117 0.000 0.000 1.078 251 I CA 0.079 61.374 61.300 -0.009 0.000 1.292 251 I CB 0.463 38.466 38.000 0.005 0.000 1.423 251 I HN 0.841 nan 8.210 nan 0.000 0.493 252 K N 5.096 125.488 120.400 -0.012 0.000 2.756 252 K HA 0.268 4.593 4.320 0.007 0.000 0.286 252 K C -0.901 175.708 176.600 0.014 0.000 1.029 252 K CA -1.046 55.263 56.287 0.037 0.000 0.791 252 K CB 0.513 33.039 32.500 0.042 0.000 1.481 252 K HN 0.206 nan 8.250 nan 0.000 0.360 253 Y N 0.518 120.831 120.300 0.022 0.000 2.709 253 Y HA 0.148 4.702 4.550 0.008 0.000 0.348 253 Y C 0.088 175.992 175.900 0.007 0.000 1.267 253 Y CA -0.382 57.730 58.100 0.020 0.000 1.486 253 Y CB -0.058 38.427 38.460 0.041 0.000 1.356 253 Y HN 0.629 nan 8.280 nan 0.000 0.639 254 D N 2.213 122.583 120.400 -0.051 0.000 2.342 254 D HA 0.028 4.672 4.640 0.007 0.000 0.260 254 D C 0.395 176.579 176.300 -0.193 0.000 1.278 254 D CA 0.276 54.203 54.000 -0.121 0.000 0.910 254 D CB 0.736 41.514 40.800 -0.037 0.000 1.079 254 D HN 0.723 nan 8.370 nan 0.000 0.496 255 Q N 2.073 121.671 119.800 -0.337 0.000 2.096 255 Q HA -0.047 4.298 4.340 0.007 0.000 0.197 255 Q C -0.063 175.854 176.000 -0.138 0.000 0.964 255 Q CA 0.575 56.209 55.803 -0.280 0.000 0.838 255 Q CB 0.234 28.781 28.738 -0.318 0.000 0.906 255 Q HN 0.552 nan 8.270 nan 0.000 0.444 256 D N 0.510 120.847 120.400 -0.105 0.000 2.699 256 D HA -0.155 4.489 4.640 0.007 0.000 0.239 256 D C -0.696 175.624 176.300 0.032 0.000 1.136 256 D CA 0.617 54.588 54.000 -0.049 0.000 0.668 256 D CB -1.448 39.279 40.800 -0.123 0.000 1.060 256 D HN 0.232 nan 8.370 nan 0.000 0.429 257 L N -0.282 120.961 121.223 0.033 0.000 2.476 257 L HA 0.137 4.481 4.340 0.007 0.000 0.264 257 L C 1.773 178.746 176.870 0.173 0.000 1.224 257 L CA -0.305 54.588 54.840 0.089 0.000 0.821 257 L CB 0.280 42.347 42.059 0.015 0.000 1.101 257 L HN 0.139 nan 8.230 nan 0.000 0.488 258 R N 0.879 121.476 120.500 0.162 0.000 2.643 258 R HA 0.084 4.428 4.340 0.007 0.000 0.270 258 R C -0.396 175.869 176.300 -0.058 0.000 1.061 258 R CA -0.602 55.468 56.100 -0.050 0.000 1.107 258 R CB 0.299 30.502 30.300 -0.163 0.000 0.999 258 R HN 0.348 nan 8.270 nan 0.000 0.460 259 F N 2.264 122.078 119.950 -0.226 0.000 2.607 259 F HA 0.207 4.738 4.527 0.007 0.000 0.374 259 F C 1.327 177.067 175.800 -0.100 0.000 1.104 259 F CA 1.874 59.824 58.000 -0.084 0.000 1.296 259 F CB 0.597 39.645 39.000 0.079 0.000 1.085 259 F HN 0.945 nan 8.300 nan 0.000 0.584 260 G N 3.219 111.471 108.800 -0.913 0.000 2.397 260 G HA2 -0.099 3.866 3.960 0.007 0.000 0.211 260 G HA3 -0.099 3.866 3.960 0.007 0.000 0.211 260 G C 0.309 174.993 174.900 -0.361 0.000 1.077 260 G CA -0.043 44.652 45.100 -0.675 0.000 0.649 260 G HN 1.295 nan 8.290 nan 0.000 0.511 261 A N 0.378 123.053 122.820 -0.241 0.000 2.327 261 A HA 0.799 5.123 4.320 0.007 0.000 0.255 261 A C 1.930 179.434 177.584 -0.134 0.000 1.099 261 A CA 2.074 54.023 52.037 -0.146 0.000 0.801 261 A CB 0.012 18.960 19.000 -0.087 0.000 1.062 261 A HN 2.612 nan 8.150 nan 0.000 0.496 262 G N -0.077 108.665 108.800 -0.096 0.000 2.554 262 G HA2 -0.184 3.780 3.960 0.007 0.000 0.253 262 G HA3 -0.184 3.780 3.960 0.007 0.000 0.253 262 G C -0.142 174.708 174.900 -0.082 0.000 1.172 262 G CA 0.436 45.487 45.100 -0.083 0.000 0.950 262 G HN 1.174 nan 8.290 nan 0.000 0.557 263 D N 1.401 121.757 120.400 -0.072 0.000 2.393 263 D HA 0.416 5.060 4.640 0.007 0.000 0.232 263 D C 1.472 177.727 176.300 -0.074 0.000 1.192 263 D CA -0.333 53.638 54.000 -0.050 0.000 0.882 263 D CB 1.043 41.836 40.800 -0.012 0.000 1.038 263 D HN 0.428 nan 8.370 nan 0.000 0.499 264 L N 5.381 126.546 121.223 -0.097 0.000 2.072 264 L HA 0.014 4.358 4.340 0.007 0.000 0.205 264 L C 2.063 178.872 176.870 -0.102 0.000 1.079 264 L CA 1.398 56.154 54.840 -0.140 0.000 0.752 264 L CB -0.169 41.801 42.059 -0.150 0.000 0.906 264 L HN 0.307 nan 8.230 nan 0.000 0.436 265 R N -0.296 120.167 120.500 -0.061 0.000 2.120 265 R HA -0.038 4.306 4.340 0.007 0.000 0.234 265 R C 2.128 178.496 176.300 0.113 0.000 1.123 265 R CA 1.167 57.247 56.100 -0.033 0.000 0.975 265 R CB -0.681 29.638 30.300 0.032 0.000 0.866 265 R HN 0.525 nan 8.270 nan 0.000 0.446 266 A N 1.089 124.000 122.820 0.151 0.000 1.930 266 A HA -0.061 4.264 4.320 0.007 0.000 0.217 266 A C 2.354 180.065 177.584 0.211 0.000 1.175 266 A CA 1.584 53.762 52.037 0.235 0.000 0.627 266 A CB -0.391 18.713 19.000 0.174 0.000 0.815 266 A HN 0.349 nan 8.150 nan 0.000 0.443 267 A N -1.075 121.798 122.820 0.088 0.000 1.930 267 A HA -0.015 4.310 4.320 0.007 0.000 0.217 267 A C 2.011 179.647 177.584 0.086 0.000 1.175 267 A CA 1.525 53.609 52.037 0.079 0.000 0.627 267 A CB -0.689 18.110 19.000 -0.336 0.000 0.815 267 A HN 0.679 nan 8.150 nan 0.000 0.443 268 F N -0.721 119.116 119.950 -0.188 0.000 2.075 268 F HA -0.189 4.343 4.527 0.008 0.000 0.297 268 F C 2.007 177.636 175.800 -0.284 0.000 1.113 268 F CA 1.815 59.614 58.000 -0.335 0.000 1.218 268 F CB -0.567 38.081 39.000 -0.585 0.000 0.984 268 F HN 0.393 nan 8.300 nan 0.000 0.472 269 W N -0.165 121.135 121.300 -0.001 0.000 2.425 269 W HA -0.120 4.544 4.660 0.008 0.000 0.277 269 W C 2.158 178.627 176.519 -0.083 0.000 1.231 269 W CA 0.442 57.726 57.345 -0.101 0.000 1.248 269 W CB -0.462 29.020 29.460 0.037 0.000 1.117 269 W HN 0.151 nan 8.180 nan 0.000 0.568 270 L N 0.017 121.358 121.223 0.196 0.000 2.027 270 L HA -0.145 4.199 4.340 0.007 0.000 0.206 270 L C 2.141 179.041 176.870 0.051 0.000 1.074 270 L CA 1.805 56.746 54.840 0.168 0.000 0.745 270 L CB -1.169 41.078 42.059 0.314 0.000 0.898 270 L HN -0.153 nan 8.230 nan 0.000 0.433 271 V N 0.206 120.095 119.914 -0.041 0.000 2.343 271 V HA -0.323 3.802 4.120 0.007 0.000 0.247 271 V C 2.366 178.359 176.094 -0.169 0.000 1.051 271 V CA 2.020 64.206 62.300 -0.189 0.000 1.036 271 V CB -0.863 30.732 31.823 -0.380 0.000 0.654 271 V HN 0.632 nan 8.190 nan 0.000 0.451 272 D N -0.328 119.908 120.400 -0.274 0.000 2.123 272 D HA -0.203 4.442 4.640 0.007 0.000 0.196 272 D C 2.125 178.409 176.300 -0.026 0.000 0.992 272 D CA 1.449 55.324 54.000 -0.208 0.000 0.833 272 D CB -0.132 40.464 40.800 -0.339 0.000 0.954 272 D HN 0.356 nan 8.370 nan 0.000 0.455 273 L N -0.026 121.208 121.223 0.018 0.000 2.005 273 L HA -0.096 4.248 4.340 0.007 0.000 0.207 273 L C 2.411 179.306 176.870 0.043 0.000 1.072 273 L CA 0.944 55.810 54.840 0.042 0.000 0.744 273 L CB -0.347 41.735 42.059 0.038 0.000 0.895 273 L HN 0.239 nan 8.230 nan 0.000 0.433 274 L N -0.360 120.890 121.223 0.044 0.000 2.042 274 L HA -0.244 4.100 4.340 0.007 0.000 0.210 274 L C 2.713 179.669 176.870 0.142 0.000 1.076 274 L CA 1.315 56.214 54.840 0.099 0.000 0.749 274 L CB -0.592 41.549 42.059 0.136 0.000 0.893 274 L HN 0.339 nan 8.230 nan 0.000 0.432 275 E N -0.272 119.989 120.200 0.103 0.000 2.112 275 E HA -0.134 4.220 4.350 0.007 0.000 0.190 275 E C 2.375 179.015 176.600 0.067 0.000 0.979 275 E CA 1.481 57.937 56.400 0.092 0.000 0.814 275 E CB -0.207 29.532 29.700 0.064 0.000 0.762 275 E HN 0.498 nan 8.360 nan 0.000 0.460 276 S N 0.721 116.454 115.700 0.055 0.000 2.428 276 S HA 0.048 4.522 4.470 0.007 0.000 0.230 276 S C 2.022 176.657 174.600 0.058 0.000 1.014 276 S CA 0.846 59.078 58.200 0.052 0.000 0.957 276 S CB 0.024 63.256 63.200 0.054 0.000 0.784 276 S HN 0.178 nan 8.310 nan 0.000 0.499 277 A N 0.779 123.641 122.820 0.071 0.000 2.238 277 A HA 0.544 4.869 4.320 0.007 0.000 0.208 277 A C 1.652 179.290 177.584 0.089 0.000 1.177 277 A CA 0.450 52.534 52.037 0.078 0.000 0.804 277 A CB -1.344 17.707 19.000 0.085 0.000 0.823 277 A HN 1.541 nan 8.150 nan 0.000 0.482 278 G N -0.982 107.870 108.800 0.086 0.000 2.323 278 G HA2 -0.327 3.637 3.960 0.007 0.000 0.292 278 G HA3 -0.327 3.637 3.960 0.007 0.000 0.292 278 G C -0.016 174.938 174.900 0.090 0.000 1.040 278 G CA 0.346 45.487 45.100 0.068 0.000 0.942 278 G HN 1.036 nan 8.290 nan 0.000 0.506 279 Y N 0.193 120.502 120.300 0.014 0.000 2.620 279 Y HA 0.331 4.887 4.550 0.009 0.000 0.330 279 Y C 1.045 176.935 175.900 -0.017 0.000 1.186 279 Y CA 0.637 58.741 58.100 0.006 0.000 1.467 279 Y CB 0.636 39.103 38.460 0.012 0.000 1.262 279 Y HN 0.342 nan 8.280 nan 0.000 0.550 280 E N 3.777 123.646 120.200 -0.552 0.000 2.583 280 E HA 0.187 4.541 4.350 0.007 0.000 0.213 280 E C 0.655 176.855 176.600 -0.667 0.000 0.989 280 E CA -0.041 56.055 56.400 -0.506 0.000 0.991 280 E CB 0.467 30.015 29.700 -0.254 0.000 1.040 280 E HN 0.918 nan 8.360 nan 0.000 0.481 281 G N 2.235 110.284 108.800 -1.250 0.000 2.563 281 G HA2 0.266 4.230 3.960 0.007 0.000 0.283 281 G HA3 0.266 4.230 3.960 0.007 0.000 0.283 281 G C -2.569 172.047 174.900 -0.474 0.000 1.309 281 G CA -1.043 43.629 45.100 -0.714 0.000 1.022 281 G HN -0.127 nan 8.290 nan 0.000 0.501 282 P HA 0.222 nan 4.420 nan 0.000 0.266 282 P C -0.538 176.650 177.300 -0.186 0.000 1.195 282 P CA -0.121 62.874 63.100 -0.174 0.000 0.768 282 P CB 0.493 32.126 31.700 -0.113 0.000 0.838 283 R N 1.910 122.257 120.500 -0.254 0.000 2.391 283 R HA 0.228 4.572 4.340 0.007 0.000 0.310 283 R C 0.098 176.006 176.300 -0.654 0.000 1.174 283 R CA -0.139 55.705 56.100 -0.427 0.000 1.118 283 R CB -0.597 29.390 30.300 -0.521 0.000 1.134 283 R HN 0.530 nan 8.270 nan 0.000 0.524 284 H N 3.312 121.968 119.070 -0.690 0.000 2.473 284 H HA 0.270 4.831 4.556 0.007 0.000 0.327 284 H C -0.920 173.960 175.328 -0.747 0.000 1.105 284 H CA -0.582 55.117 56.048 -0.583 0.000 1.280 284 H CB 0.694 30.352 29.762 -0.172 0.000 1.450 284 H HN 0.260 nan 8.280 nan 0.000 0.492 285 F N 3.240 122.678 119.950 -0.852 0.000 2.388 285 F HA 0.126 4.659 4.527 0.009 0.000 0.358 285 F C 0.307 175.789 175.800 -0.531 0.000 1.122 285 F CA -0.861 56.757 58.000 -0.637 0.000 1.056 285 F CB 1.219 39.720 39.000 -0.831 0.000 1.155 285 F HN 0.496 nan 8.300 nan 0.000 0.461 286 D N 5.392 125.775 120.400 -0.029 0.000 2.477 286 D HA 0.300 4.944 4.640 0.007 0.000 0.239 286 D C -1.115 175.311 176.300 0.210 0.000 1.102 286 D CA -0.150 53.912 54.000 0.103 0.000 0.901 286 D CB 0.139 41.076 40.800 0.229 0.000 1.026 286 D HN 0.191 nan 8.370 nan 0.000 0.515 287 F N 0.092 120.021 119.950 -0.034 0.000 2.692 287 F HA 0.694 5.225 4.527 0.006 0.000 0.320 287 F C -1.418 174.340 175.800 -0.070 0.000 1.123 287 F CA -1.354 56.624 58.000 -0.038 0.000 0.961 287 F CB 1.197 40.200 39.000 0.006 0.000 1.383 287 F HN -0.180 nan 8.300 nan 0.000 0.483 288 K N 1.816 121.863 120.400 -0.588 0.000 2.507 288 K HA 0.455 4.780 4.320 0.007 0.000 0.252 288 K C -2.930 173.437 176.600 -0.388 0.000 0.943 288 K CA -1.901 54.003 56.287 -0.639 0.000 0.808 288 K CB 2.144 34.148 32.500 -0.827 0.000 1.142 288 K HN 0.299 nan 8.250 nan 0.000 0.426 289 P HA 0.033 nan 4.420 nan 0.000 0.263 289 P C -2.502 174.915 177.300 0.196 0.000 1.195 289 P CA -0.906 62.201 63.100 0.013 0.000 0.762 289 P CB -0.098 31.575 31.700 -0.045 0.000 0.799 290 P HA -0.067 nan 4.420 nan 0.000 0.266 290 P C 0.919 178.350 177.300 0.219 0.000 1.186 290 P CA 0.157 63.403 63.100 0.243 0.000 0.767 290 P CB 0.404 32.193 31.700 0.149 0.000 0.820 291 R N 1.071 121.706 120.500 0.225 0.000 2.323 291 R HA -0.049 4.295 4.340 0.007 0.000 0.198 291 R C 1.056 177.345 176.300 -0.018 0.000 0.988 291 R CA 1.344 57.439 56.100 -0.008 0.000 1.041 291 R CB -1.174 29.048 30.300 -0.131 0.000 0.926 291 R HN 0.450 nan 8.270 nan 0.000 0.476 292 T N -1.988 112.585 114.554 0.032 0.000 2.962 292 T HA -0.034 4.320 4.350 0.007 0.000 0.270 292 T C 0.405 175.106 174.700 0.001 0.000 1.088 292 T CA 0.470 62.579 62.100 0.016 0.000 1.127 292 T CB -0.056 68.832 68.868 0.034 0.000 0.883 292 T HN 0.178 nan 8.240 nan 0.000 0.493 293 E N 3.173 123.373 120.200 -0.000 0.000 2.301 293 E HA 0.350 4.704 4.350 0.007 0.000 0.275 293 E C -0.137 176.436 176.600 -0.045 0.000 1.030 293 E CA -0.635 55.756 56.400 -0.014 0.000 0.852 293 E CB 0.989 30.685 29.700 -0.006 0.000 1.060 293 E HN 0.647 nan 8.360 nan 0.000 0.401 294 D N 0.424 120.800 120.400 -0.040 0.000 2.478 294 D HA 0.006 4.651 4.640 0.007 0.000 0.274 294 D C 1.049 177.301 176.300 -0.080 0.000 1.234 294 D CA -0.623 53.346 54.000 -0.050 0.000 1.069 294 D CB 0.621 41.407 40.800 -0.023 0.000 1.113 294 D HN 0.289 nan 8.370 nan 0.000 0.571 295 I N -0.073 120.450 120.570 -0.079 0.000 2.454 295 I HA -0.188 3.986 4.170 0.007 0.000 0.254 295 I C 1.192 177.234 176.117 -0.125 0.000 1.156 295 I CA 1.374 62.582 61.300 -0.153 0.000 1.433 295 I CB -0.441 37.534 38.000 -0.043 0.000 1.082 295 I HN 0.258 nan 8.210 nan 0.000 0.432 296 D N 0.230 120.649 120.400 0.030 0.000 2.178 296 D HA -0.098 4.546 4.640 0.007 0.000 0.202 296 D C 2.139 178.475 176.300 0.060 0.000 0.974 296 D CA 1.420 55.490 54.000 0.118 0.000 0.841 296 D CB -0.343 40.517 40.800 0.100 0.000 0.953 296 D HN 0.513 nan 8.370 nan 0.000 0.478 297 G N 0.730 109.528 108.800 -0.003 0.000 2.448 297 G HA2 -0.130 3.834 3.960 0.007 0.000 0.218 297 G HA3 -0.130 3.834 3.960 0.007 0.000 0.218 297 G C 1.875 176.751 174.900 -0.040 0.000 1.135 297 G CA 0.187 45.285 45.100 -0.003 0.000 0.784 297 G HN 0.179 nan 8.290 nan 0.000 0.543 298 V N -0.239 119.570 119.914 -0.176 0.000 2.307 298 V HA -0.156 3.969 4.120 0.007 0.000 0.245 298 V C 2.404 178.341 176.094 -0.262 0.000 1.045 298 V CA 1.671 63.788 62.300 -0.305 0.000 1.024 298 V CB -0.567 30.888 31.823 -0.613 0.000 0.651 298 V HN 0.639 nan 8.190 nan 0.000 0.449 299 W N -0.301 121.007 121.300 0.013 0.000 2.436 299 W HA 0.029 4.693 4.660 0.007 0.000 0.284 299 W C 2.554 179.061 176.519 -0.020 0.000 1.225 299 W CA 0.633 57.965 57.345 -0.022 0.000 1.271 299 W CB -0.383 29.058 29.460 -0.030 0.000 1.114 299 W HN 0.170 nan 8.180 nan 0.000 0.559 300 A N -0.308 122.610 122.820 0.164 0.000 1.902 300 A HA -0.223 4.101 4.320 0.007 0.000 0.217 300 A C 1.996 179.613 177.584 0.055 0.000 1.181 300 A CA 2.103 54.195 52.037 0.092 0.000 0.623 300 A CB -1.151 17.888 19.000 0.065 0.000 0.818 300 A HN 0.181 nan 8.150 nan 0.000 0.443 301 S N -0.669 115.078 115.700 0.077 0.000 2.368 301 S HA 0.001 4.476 4.470 0.007 0.000 0.224 301 S C 2.202 176.797 174.600 -0.008 0.000 1.029 301 S CA 1.401 59.660 58.200 0.097 0.000 0.988 301 S CB -0.438 62.925 63.200 0.272 0.000 0.838 301 S HN 0.781 nan 8.310 nan 0.000 0.462 302 A N 1.279 124.154 122.820 0.092 0.000 1.902 302 A HA 0.138 4.463 4.320 0.007 0.000 0.217 302 A C 2.404 179.900 177.584 -0.147 0.000 1.181 302 A CA 1.876 53.872 52.037 -0.069 0.000 0.623 302 A CB -1.276 17.680 19.000 -0.073 0.000 0.818 302 A HN 0.680 nan 8.150 nan 0.000 0.443 303 A N -0.477 122.306 122.820 -0.061 0.000 1.902 303 A HA 0.133 4.457 4.320 0.007 0.000 0.217 303 A C 2.424 179.935 177.584 -0.122 0.000 1.181 303 A CA 1.882 53.882 52.037 -0.060 0.000 0.623 303 A CB -1.413 17.588 19.000 0.002 0.000 0.818 303 A HN 0.756 nan 8.150 nan 0.000 0.443 304 G N -0.714 108.008 108.800 -0.130 0.000 2.442 304 G HA2 -0.300 3.664 3.960 0.007 0.000 0.219 304 G HA3 -0.300 3.664 3.960 0.007 0.000 0.219 304 G C 1.587 176.331 174.900 -0.261 0.000 1.141 304 G CA 1.316 46.323 45.100 -0.156 0.000 0.763 304 G HN 0.518 nan 8.290 nan 0.000 0.554 305 C N 0.454 119.477 119.300 -0.461 0.000 2.393 305 C HA -0.119 4.345 4.460 0.007 0.000 0.276 305 C C 3.027 177.591 174.990 -0.710 0.000 1.215 305 C CA 1.405 59.960 59.018 -0.772 0.000 1.743 305 C CB -0.953 25.817 27.740 -1.617 0.000 2.044 305 C HN 0.486 nan 8.230 nan 0.000 0.464 306 M N -0.285 118.873 119.600 -0.738 0.000 2.086 306 M HA -0.164 4.321 4.480 0.007 0.000 0.261 306 M C 2.482 178.647 176.300 -0.224 0.000 1.067 306 M CA 1.674 56.538 55.300 -0.727 0.000 1.116 306 M CB -0.681 31.578 32.600 -0.570 0.000 1.348 306 M HN 0.378 nan 8.290 nan 0.000 0.407 307 R N 0.914 121.346 120.500 -0.113 0.000 2.096 307 R HA -0.183 4.161 4.340 0.007 0.000 0.240 307 R C 1.647 177.909 176.300 -0.062 0.000 1.139 307 R CA 2.371 58.454 56.100 -0.029 0.000 0.952 307 R CB -0.360 29.913 30.300 -0.044 0.000 0.854 307 R HN 0.494 nan 8.270 nan 0.000 0.436 308 N N -1.117 117.543 118.700 -0.067 0.000 2.120 308 N HA -0.229 4.516 4.740 0.007 0.000 0.188 308 N C 1.624 177.196 175.510 0.104 0.000 1.024 308 N CA 1.304 54.317 53.050 -0.061 0.000 0.852 308 N CB -0.236 38.170 38.487 -0.136 0.000 1.003 308 N HN 0.235 nan 8.380 nan 0.000 0.424 309 Y N 1.751 122.190 120.300 0.232 0.000 2.145 309 Y HA -0.096 4.458 4.550 0.005 0.000 0.286 309 Y C 1.934 177.990 175.900 0.261 0.000 1.145 309 Y CA 1.308 59.647 58.100 0.399 0.000 1.148 309 Y CB -0.261 38.458 38.460 0.431 0.000 0.981 309 Y HN 0.005 nan 8.280 nan 0.000 0.507 310 L N -0.606 120.882 121.223 0.442 0.000 2.141 310 L HA -0.214 4.131 4.340 0.007 0.000 0.209 310 L C 2.298 179.240 176.870 0.120 0.000 1.094 310 L CA 1.171 56.231 54.840 0.366 0.000 0.763 310 L CB -0.488 41.822 42.059 0.419 0.000 0.908 310 L HN 0.278 nan 8.230 nan 0.000 0.437 311 I N -0.337 120.115 120.570 -0.197 0.000 2.202 311 I HA -0.289 3.886 4.170 0.007 0.000 0.242 311 I C 2.356 178.417 176.117 -0.093 0.000 1.091 311 I CA 1.270 62.329 61.300 -0.401 0.000 1.368 311 I CB -0.224 37.446 38.000 -0.550 0.000 1.058 311 I HN 0.197 nan 8.210 nan 0.000 0.410 312 L N 0.701 121.889 121.223 -0.060 0.000 2.131 312 L HA -0.208 4.136 4.340 0.007 0.000 0.210 312 L C 2.621 179.469 176.870 -0.036 0.000 1.092 312 L CA 1.236 56.068 54.840 -0.013 0.000 0.759 312 L CB -0.577 41.448 42.059 -0.055 0.000 0.903 312 L HN 0.252 nan 8.230 nan 0.000 0.435 313 K N 0.584 120.957 120.400 -0.045 0.000 2.026 313 K HA -0.254 4.071 4.320 0.007 0.000 0.208 313 K C 2.095 178.738 176.600 0.072 0.000 1.048 313 K CA 1.713 57.998 56.287 -0.005 0.000 0.929 313 K CB -0.030 32.546 32.500 0.126 0.000 0.713 313 K HN 0.305 nan 8.250 nan 0.000 0.439 314 E N 0.220 120.501 120.200 0.135 0.000 2.047 314 E HA -0.200 4.154 4.350 0.007 0.000 0.191 314 E C 1.961 178.660 176.600 0.166 0.000 0.987 314 E CA 0.819 57.322 56.400 0.173 0.000 0.799 314 E CB 0.124 29.988 29.700 0.273 0.000 0.752 314 E HN 0.190 nan 8.360 nan 0.000 0.449 315 R N 0.243 120.847 120.500 0.174 0.000 2.096 315 R HA -0.048 4.296 4.340 0.007 0.000 0.235 315 R C 2.204 178.696 176.300 0.320 0.000 1.127 315 R CA 1.144 57.392 56.100 0.247 0.000 0.968 315 R CB -0.928 29.504 30.300 0.220 0.000 0.861 315 R HN 0.277 nan 8.270 nan 0.000 0.440 316 A N 1.175 124.104 122.820 0.181 0.000 1.897 316 A HA 0.031 4.355 4.320 0.007 0.000 0.215 316 A C 2.398 180.030 177.584 0.080 0.000 1.181 316 A CA 1.528 53.549 52.037 -0.026 0.000 0.620 316 A CB -0.536 18.219 19.000 -0.409 0.000 0.821 316 A HN 0.306 nan 8.150 nan 0.000 0.443 317 A N 0.113 122.972 122.820 0.066 0.000 1.883 317 A HA 0.101 4.426 4.320 0.007 0.000 0.217 317 A C 2.514 180.134 177.584 0.060 0.000 1.186 317 A CA 2.257 54.332 52.037 0.063 0.000 0.624 317 A CB -1.085 17.956 19.000 0.069 0.000 0.822 317 A HN 1.078 nan 8.150 nan 0.000 0.444 318 A N -1.170 121.706 122.820 0.092 0.000 1.908 318 A HA -0.064 4.261 4.320 0.007 0.000 0.218 318 A C 2.047 179.515 177.584 -0.193 0.000 1.181 318 A CA 1.707 53.787 52.037 0.072 0.000 0.627 318 A CB -0.743 18.398 19.000 0.235 0.000 0.818 318 A HN 0.740 nan 8.150 nan 0.000 0.445 319 F N 0.777 120.446 119.950 -0.469 0.000 2.069 319 F HA -0.183 4.348 4.527 0.006 0.000 0.298 319 F C 2.341 177.998 175.800 -0.239 0.000 1.113 319 F CA 1.973 59.596 58.000 -0.629 0.000 1.214 319 F CB -0.148 38.768 39.000 -0.141 0.000 0.978 319 F HN 0.062 nan 8.300 nan 0.000 0.474 320 R N 0.444 120.839 120.500 -0.175 0.000 2.148 320 R HA 0.042 4.386 4.340 0.007 0.000 0.227 320 R C 2.183 178.381 176.300 -0.169 0.000 1.103 320 R CA 1.016 56.982 56.100 -0.224 0.000 0.983 320 R CB -1.320 28.961 30.300 -0.032 0.000 0.874 320 R HN 0.439 nan 8.270 nan 0.000 0.451 321 A N 0.973 123.726 122.820 -0.111 0.000 2.072 321 A HA -0.057 4.267 4.320 0.007 0.000 0.216 321 A C 0.625 178.176 177.584 -0.055 0.000 1.156 321 A CA -0.049 51.954 52.037 -0.056 0.000 0.701 321 A CB -0.103 18.892 19.000 -0.009 0.000 0.816 321 A HN 0.090 nan 8.150 nan 0.000 0.458 322 D N 0.306 120.653 120.400 -0.088 0.000 2.412 322 D HA 0.127 4.772 4.640 0.007 0.000 0.257 322 D C -1.647 174.631 176.300 -0.038 0.000 1.217 322 D CA -1.713 52.274 54.000 -0.021 0.000 0.897 322 D CB 1.011 41.835 40.800 0.041 0.000 1.132 322 D HN 0.032 nan 8.370 nan 0.000 0.493 323 P HA -0.146 nan 4.420 nan 0.000 0.216 323 P C 1.049 178.347 177.300 -0.003 0.000 1.150 323 P CA 0.963 64.059 63.100 -0.007 0.000 0.843 323 P CB 0.260 31.964 31.700 0.008 0.000 0.787 324 E N -0.585 119.627 120.200 0.019 0.000 2.150 324 E HA -0.117 4.238 4.350 0.007 0.000 0.193 324 E C 1.718 178.327 176.600 0.014 0.000 0.985 324 E CA 0.766 57.184 56.400 0.031 0.000 0.814 324 E CB -0.198 29.539 29.700 0.061 0.000 0.752 324 E HN -0.019 nan 8.360 nan 0.000 0.466 325 V N 1.210 121.103 119.914 -0.037 0.000 2.379 325 V HA -0.220 3.904 4.120 0.007 0.000 0.245 325 V C 2.354 178.369 176.094 -0.132 0.000 1.044 325 V CA 1.383 63.600 62.300 -0.140 0.000 1.036 325 V CB -0.400 31.145 31.823 -0.464 0.000 0.664 325 V HN 0.286 nan 8.190 nan 0.000 0.453 326 Q N -0.085 119.646 119.800 -0.114 0.000 2.135 326 Q HA -0.251 4.093 4.340 0.007 0.000 0.204 326 Q C 2.201 178.186 176.000 -0.025 0.000 0.981 326 Q CA 1.806 57.566 55.803 -0.071 0.000 0.856 326 Q CB -0.268 28.436 28.738 -0.056 0.000 0.902 326 Q HN 0.778 nan 8.270 nan 0.000 0.425 327 E N 0.021 120.215 120.200 -0.011 0.000 2.072 327 E HA -0.092 4.262 4.350 0.007 0.000 0.190 327 E C 1.802 178.416 176.600 0.024 0.000 0.982 327 E CA 0.814 57.219 56.400 0.009 0.000 0.803 327 E CB 0.064 29.772 29.700 0.013 0.000 0.755 327 E HN 0.287 nan 8.360 nan 0.000 0.453 328 A N 0.789 123.628 122.820 0.033 0.000 1.969 328 A HA -0.097 4.227 4.320 0.007 0.000 0.218 328 A C 2.111 179.743 177.584 0.079 0.000 1.169 328 A CA 0.779 52.856 52.037 0.066 0.000 0.635 328 A CB -0.447 18.612 19.000 0.098 0.000 0.810 328 A HN 0.272 nan 8.150 nan 0.000 0.445 329 L N -1.193 120.061 121.223 0.052 0.000 2.093 329 L HA -0.136 4.208 4.340 0.007 0.000 0.208 329 L C 2.818 179.726 176.870 0.062 0.000 1.085 329 L CA 1.186 56.066 54.840 0.067 0.000 0.755 329 L CB -0.418 41.657 42.059 0.027 0.000 0.904 329 L HN 0.323 nan 8.230 nan 0.000 0.435 330 R N -0.037 120.486 120.500 0.038 0.000 2.081 330 R HA -0.125 4.220 4.340 0.007 0.000 0.235 330 R C 2.437 178.758 176.300 0.035 0.000 1.131 330 R CA 1.311 57.430 56.100 0.033 0.000 0.960 330 R CB -0.507 29.806 30.300 0.021 0.000 0.856 330 R HN 0.342 nan 8.270 nan 0.000 0.436 331 A N 0.430 123.272 122.820 0.036 0.000 1.978 331 A HA -0.117 4.207 4.320 0.007 0.000 0.220 331 A C 1.903 179.501 177.584 0.025 0.000 1.170 331 A CA 1.628 53.681 52.037 0.027 0.000 0.636 331 A CB -0.162 18.857 19.000 0.031 0.000 0.810 331 A HN 0.209 nan 8.150 nan 0.000 0.448 332 S N -1.487 114.255 115.700 0.069 0.000 2.605 332 S HA 0.247 4.721 4.470 0.007 0.000 0.217 332 S C 0.378 175.048 174.600 0.117 0.000 0.958 332 S CA 0.033 58.290 58.200 0.095 0.000 0.919 332 S CB -0.007 63.378 63.200 0.308 0.000 0.780 332 S HN 0.532 nan 8.310 nan 0.000 0.507 333 R N -0.088 120.456 120.500 0.073 0.000 3.525 333 R HA -0.151 4.193 4.340 0.007 0.000 0.276 333 R C 0.425 176.772 176.300 0.079 0.000 1.116 333 R CA 0.192 56.330 56.100 0.062 0.000 0.745 333 R CB -2.683 27.643 30.300 0.043 0.000 1.185 333 R HN 0.336 nan 8.270 nan 0.000 0.454 334 L N 0.147 121.424 121.223 0.090 0.000 2.201 334 L HA -0.151 4.194 4.340 0.007 0.000 0.212 334 L C 2.245 179.141 176.870 0.043 0.000 1.105 334 L CA 1.840 56.723 54.840 0.070 0.000 0.775 334 L CB -0.223 41.879 42.059 0.072 0.000 0.913 334 L HN 0.412 nan 8.230 nan 0.000 0.440 335 D N -0.547 119.876 120.400 0.038 0.000 2.149 335 D HA -0.266 4.378 4.640 0.007 0.000 0.201 335 D C 1.829 178.145 176.300 0.026 0.000 0.972 335 D CA 1.082 55.098 54.000 0.028 0.000 0.835 335 D CB -0.281 40.533 40.800 0.024 0.000 0.966 335 D HN 0.404 nan 8.370 nan 0.000 0.476 336 E N -0.520 119.698 120.200 0.030 0.000 2.208 336 E HA -0.080 4.274 4.350 0.007 0.000 0.193 336 E C 2.043 178.658 176.600 0.024 0.000 0.988 336 E CA 0.004 56.420 56.400 0.027 0.000 0.828 336 E CB -0.067 29.651 29.700 0.030 0.000 0.763 336 E HN 0.143 nan 8.360 nan 0.000 0.478 337 L N 0.393 121.632 121.223 0.027 0.000 2.191 337 L HA -0.065 4.279 4.340 0.007 0.000 0.212 337 L C 1.984 178.861 176.870 0.011 0.000 1.103 337 L CA 1.830 56.680 54.840 0.017 0.000 0.769 337 L CB -0.329 41.738 42.059 0.014 0.000 0.908 337 L HN 0.100 nan 8.230 nan 0.000 0.438 338 A N -1.529 121.300 122.820 0.016 0.000 2.167 338 A HA -0.001 4.323 4.320 0.007 0.000 0.214 338 A C 1.121 178.716 177.584 0.019 0.000 1.151 338 A CA 0.070 52.118 52.037 0.019 0.000 0.735 338 A CB -0.444 18.568 19.000 0.021 0.000 0.802 338 A HN 0.570 nan 8.150 nan 0.000 0.467 339 Q N 0.794 120.604 119.800 0.017 0.000 2.288 339 Q HA 0.325 4.669 4.340 0.007 0.000 0.254 339 Q C -2.394 173.614 176.000 0.013 0.000 0.932 339 Q CA -2.028 53.784 55.803 0.015 0.000 0.902 339 Q CB 0.267 29.013 28.738 0.014 0.000 1.203 339 Q HN 0.183 nan 8.270 nan 0.000 0.415 340 P HA -0.045 nan 4.420 nan 0.000 0.265 340 P C 0.185 177.488 177.300 0.004 0.000 1.193 340 P CA 0.201 63.307 63.100 0.011 0.000 0.765 340 P CB 0.667 32.374 31.700 0.012 0.000 0.823 341 T N 1.135 115.688 114.554 -0.001 0.000 2.720 341 T HA -0.026 4.329 4.350 0.007 0.000 0.268 341 T C 0.866 175.559 174.700 -0.013 0.000 1.037 341 T CA 1.759 63.852 62.100 -0.011 0.000 1.144 341 T CB -0.148 68.710 68.868 -0.017 0.000 0.864 341 T HN 0.604 nan 8.240 nan 0.000 0.444 342 A N -0.372 122.443 122.820 -0.008 0.000 3.124 342 A HA 0.759 5.084 4.320 0.007 0.000 0.295 342 A C 0.959 178.541 177.584 -0.003 0.000 1.199 342 A CA 0.076 52.108 52.037 -0.009 0.000 0.845 342 A CB 0.130 19.121 19.000 -0.015 0.000 1.381 342 A HN 0.236 nan 8.150 nan 0.000 0.537 343 A N 0.272 123.093 122.820 0.001 0.000 2.014 343 A HA 0.030 4.354 4.320 0.007 0.000 0.218 343 A C 0.975 178.560 177.584 0.002 0.000 1.163 343 A CA 1.581 53.620 52.037 0.003 0.000 0.652 343 A CB -0.124 18.879 19.000 0.005 0.000 0.808 343 A HN 0.528 nan 8.150 nan 0.000 0.449 344 D N -0.103 120.297 120.400 0.000 0.000 2.325 344 D HA 0.371 5.016 4.640 0.007 0.000 0.234 344 D C 1.036 177.335 176.300 -0.003 0.000 1.122 344 D CA 1.143 55.143 54.000 -0.000 0.000 0.850 344 D CB -0.207 40.594 40.800 0.001 0.000 0.921 344 D HN 0.581 nan 8.370 nan 0.000 0.513 345 G N 0.122 108.919 108.800 -0.004 0.000 2.756 345 G HA2 -0.275 3.690 3.960 0.007 0.000 0.678 345 G HA3 -0.275 3.690 3.960 0.007 0.000 0.678 345 G C 0.708 175.602 174.900 -0.011 0.000 1.349 345 G CA -0.366 44.730 45.100 -0.007 0.000 0.847 345 G HN 0.123 nan 8.290 nan 0.000 0.548 346 V N 0.324 120.229 119.914 -0.014 0.000 2.407 346 V HA -0.132 3.993 4.120 0.007 0.000 0.248 346 V C 2.731 178.813 176.094 -0.021 0.000 1.055 346 V CA 3.091 65.378 62.300 -0.021 0.000 1.049 346 V CB -0.275 31.535 31.823 -0.022 0.000 0.662 346 V HN 0.693 nan 8.190 nan 0.000 0.455 347 Q N -0.447 119.344 119.800 -0.015 0.000 2.230 347 Q HA -0.164 4.180 4.340 0.007 0.000 0.202 347 Q C 2.148 178.143 176.000 -0.009 0.000 0.963 347 Q CA 1.509 57.304 55.803 -0.013 0.000 0.866 347 Q CB -0.295 28.437 28.738 -0.010 0.000 0.931 347 Q HN 0.804 nan 8.270 nan 0.000 0.452 348 E N 0.818 121.013 120.200 -0.008 0.000 2.023 348 E HA -0.211 4.144 4.350 0.007 0.000 0.196 348 E C 2.020 178.617 176.600 -0.005 0.000 1.003 348 E CA 1.077 57.474 56.400 -0.004 0.000 0.809 348 E CB -0.097 29.601 29.700 -0.003 0.000 0.755 348 E HN 0.231 nan 8.360 nan 0.000 0.449 349 L N 1.168 122.384 121.223 -0.012 0.000 2.042 349 L HA -0.169 4.175 4.340 0.007 0.000 0.210 349 L C 2.419 179.277 176.870 -0.020 0.000 1.076 349 L CA 1.552 56.381 54.840 -0.018 0.000 0.749 349 L CB -0.501 41.541 42.059 -0.030 0.000 0.893 349 L HN 0.219 nan 8.230 nan 0.000 0.432 350 L N -0.626 120.581 121.223 -0.027 0.000 2.201 350 L HA -0.100 4.244 4.340 0.007 0.000 0.212 350 L C 2.419 179.284 176.870 -0.009 0.000 1.105 350 L CA 0.958 55.779 54.840 -0.032 0.000 0.775 350 L CB -0.714 41.322 42.059 -0.037 0.000 0.913 350 L HN 0.384 nan 8.230 nan 0.000 0.440 351 A N -1.607 121.213 122.820 -0.000 0.000 2.218 351 A HA -0.066 4.258 4.320 0.007 0.000 0.209 351 A C 0.624 178.221 177.584 0.022 0.000 1.168 351 A CA 0.147 52.190 52.037 0.011 0.000 0.804 351 A CB -0.265 18.739 19.000 0.007 0.000 0.834 351 A HN 0.224 nan 8.150 nan 0.000 0.482 352 D N 0.092 120.507 120.400 0.025 0.000 2.380 352 D HA 0.243 4.887 4.640 0.007 0.000 0.230 352 D C 1.125 177.465 176.300 0.066 0.000 1.154 352 D CA -0.264 53.759 54.000 0.037 0.000 0.859 352 D CB 0.445 41.261 40.800 0.026 0.000 1.045 352 D HN 0.223 nan 8.370 nan 0.000 0.495 353 R N 1.293 121.835 120.500 0.070 0.000 2.189 353 R HA -0.077 4.268 4.340 0.007 0.000 0.223 353 R C 1.821 178.186 176.300 0.108 0.000 1.092 353 R CA 1.419 57.575 56.100 0.094 0.000 0.989 353 R CB -0.166 30.177 30.300 0.071 0.000 0.876 353 R HN 0.502 nan 8.270 nan 0.000 0.457 354 T N -2.143 112.467 114.554 0.094 0.000 3.072 354 T HA 0.067 4.421 4.350 0.007 0.000 0.266 354 T C 1.822 176.611 174.700 0.148 0.000 1.127 354 T CA 0.850 63.024 62.100 0.123 0.000 1.107 354 T CB 0.153 69.081 68.868 0.100 0.000 0.910 354 T HN 0.182 nan 8.240 nan 0.000 0.513 355 A N -1.052 121.823 122.820 0.093 0.000 2.169 355 A HA 0.517 4.842 4.320 0.007 0.000 0.212 355 A C 1.456 179.125 177.584 0.141 0.000 1.153 355 A CA 0.326 52.377 52.037 0.023 0.000 0.756 355 A CB -0.410 18.596 19.000 0.010 0.000 0.813 355 A HN 0.571 nan 8.150 nan 0.000 0.471 356 F N -1.868 118.102 119.950 0.033 0.000 1.759 356 F HA 0.182 4.714 4.527 0.007 0.000 0.239 356 F C 1.398 177.259 175.800 0.101 0.000 1.234 356 F CA 0.551 58.584 58.000 0.055 0.000 1.313 356 F CB -0.324 38.682 39.000 0.011 0.000 1.912 356 F HN 0.068 nan 8.300 nan 0.000 0.254 357 E N 0.526 120.798 120.200 0.120 0.000 2.110 357 E HA -0.129 4.225 4.350 0.007 0.000 0.193 357 E C 0.562 177.157 176.600 -0.008 0.000 0.988 357 E CA 1.802 58.213 56.400 0.018 0.000 0.804 357 E CB -0.057 29.708 29.700 0.108 0.000 0.745 357 E HN 0.325 nan 8.360 nan 0.000 0.458 358 D N -1.012 119.416 120.400 0.048 0.000 2.469 358 D HA 0.046 4.690 4.640 0.007 0.000 0.215 358 D C -0.583 175.762 176.300 0.074 0.000 1.154 358 D CA -0.290 53.733 54.000 0.039 0.000 0.832 358 D CB 0.018 40.845 40.800 0.045 0.000 1.008 358 D HN 0.041 nan 8.370 nan 0.000 0.506 359 F N 2.405 122.320 119.950 -0.059 0.000 2.504 359 F HA 0.151 4.683 4.527 0.008 0.000 0.369 359 F C 0.453 176.213 175.800 -0.066 0.000 1.082 359 F CA -0.711 57.261 58.000 -0.047 0.000 1.216 359 F CB 0.661 39.641 39.000 -0.034 0.000 1.108 359 F HN -0.297 nan 8.300 nan 0.000 0.554 360 D N 6.159 126.198 120.400 -0.601 0.000 2.393 360 D HA 0.056 4.700 4.640 0.007 0.000 0.232 360 D C 0.874 176.643 176.300 -0.885 0.000 1.192 360 D CA 0.110 53.778 54.000 -0.552 0.000 0.882 360 D CB 1.216 41.818 40.800 -0.330 0.000 1.038 360 D HN 0.526 nan 8.370 nan 0.000 0.499 361 V N 4.122 123.660 119.914 -0.626 0.000 2.427 361 V HA -0.160 3.964 4.120 0.007 0.000 0.248 361 V C 1.386 177.331 176.094 -0.249 0.000 1.051 361 V CA 1.582 63.629 62.300 -0.423 0.000 1.048 361 V CB 0.031 31.780 31.823 -0.124 0.000 0.666 361 V HN 0.511 nan 8.190 nan 0.000 0.456 362 D N 0.043 120.320 120.400 -0.205 0.000 2.194 362 D HA -0.022 4.623 4.640 0.007 0.000 0.204 362 D C 2.123 178.343 176.300 -0.134 0.000 0.964 362 D CA 1.364 55.285 54.000 -0.133 0.000 0.846 362 D CB -0.022 40.716 40.800 -0.103 0.000 0.962 362 D HN 0.514 nan 8.370 nan 0.000 0.490 363 A N 1.094 123.806 122.820 -0.181 0.000 1.929 363 A HA 0.076 4.400 4.320 0.007 0.000 0.216 363 A C 2.291 179.797 177.584 -0.130 0.000 1.176 363 A CA 1.629 53.581 52.037 -0.142 0.000 0.628 363 A CB -0.399 18.510 19.000 -0.152 0.000 0.816 363 A HN 0.209 nan 8.150 nan 0.000 0.444 364 A N -0.034 122.673 122.820 -0.188 0.000 1.898 364 A HA 0.222 4.546 4.320 0.007 0.000 0.216 364 A C 2.451 180.019 177.584 -0.027 0.000 1.181 364 A CA 1.811 53.801 52.037 -0.078 0.000 0.620 364 A CB -0.910 18.074 19.000 -0.027 0.000 0.819 364 A HN 0.996 nan 8.150 nan 0.000 0.442 365 A N -0.321 122.473 122.820 -0.043 0.000 1.972 365 A HA 0.229 4.554 4.320 0.007 0.000 0.219 365 A C 2.274 179.840 177.584 -0.031 0.000 1.169 365 A CA 1.755 53.781 52.037 -0.019 0.000 0.635 365 A CB -0.678 18.309 19.000 -0.021 0.000 0.810 365 A HN 1.037 nan 8.150 nan 0.000 0.446 366 A N -0.584 122.209 122.820 -0.045 0.000 2.208 366 A HA 0.160 4.484 4.320 0.007 0.000 0.209 366 A C 1.154 178.711 177.584 -0.045 0.000 1.161 366 A CA -0.269 51.742 52.037 -0.043 0.000 0.782 366 A CB -0.151 18.822 19.000 -0.046 0.000 0.816 366 A HN 0.491 nan 8.150 nan 0.000 0.477 367 R N 0.564 121.036 120.500 -0.046 0.000 2.449 367 R HA 0.329 4.673 4.340 0.007 0.000 0.296 367 R C 0.698 176.953 176.300 -0.074 0.000 1.047 367 R CA 0.294 56.363 56.100 -0.052 0.000 1.018 367 R CB 0.528 30.800 30.300 -0.045 0.000 0.962 367 R HN 0.329 nan 8.270 nan 0.000 0.428 368 G N 2.144 110.895 108.800 -0.082 0.000 2.503 368 G HA2 0.110 4.075 3.960 0.007 0.000 0.257 368 G HA3 0.110 4.075 3.960 0.007 0.000 0.257 368 G C 0.830 175.611 174.900 -0.198 0.000 1.214 368 G CA -0.668 44.362 45.100 -0.118 0.000 0.839 368 G HN 0.471 nan 8.290 nan 0.000 0.559 369 M N 1.518 120.910 119.600 -0.346 0.000 2.506 369 M HA 0.146 4.631 4.480 0.007 0.000 0.260 369 M C 2.074 178.036 176.300 -0.563 0.000 1.104 369 M CA 0.608 55.507 55.300 -0.668 0.000 1.112 369 M CB -0.981 30.754 32.600 -1.441 0.000 1.401 369 M HN 1.175 nan 8.290 nan 0.000 0.473 370 A N 0.314 122.971 122.820 -0.272 0.000 2.832 370 A HA -0.222 4.102 4.320 0.007 0.000 0.280 370 A C 0.830 178.469 177.584 0.092 0.000 1.464 370 A CA 0.696 52.696 52.037 -0.063 0.000 0.804 370 A CB -2.615 16.372 19.000 -0.022 0.000 1.020 370 A HN 0.372 nan 8.150 nan 0.000 0.563 371 F N -0.089 119.885 119.950 0.041 0.000 2.367 371 F HA 0.012 4.545 4.527 0.009 0.000 0.298 371 F C 2.188 178.025 175.800 0.061 0.000 1.094 371 F CA 1.184 59.213 58.000 0.049 0.000 1.409 371 F CB -0.255 38.763 39.000 0.030 0.000 1.064 371 F HN 0.409 nan 8.300 nan 0.000 0.528 372 E N 0.099 120.436 120.200 0.228 0.000 2.072 372 E HA -0.175 4.180 4.350 0.007 0.000 0.190 372 E C 2.315 179.000 176.600 0.140 0.000 0.982 372 E CA 0.656 57.149 56.400 0.155 0.000 0.803 372 E CB -0.343 29.421 29.700 0.107 0.000 0.755 372 E HN 0.270 nan 8.360 nan 0.000 0.453 373 R N 0.993 121.571 120.500 0.130 0.000 2.096 373 R HA -0.129 4.215 4.340 0.007 0.000 0.235 373 R C 2.350 178.750 176.300 0.166 0.000 1.127 373 R CA 0.908 57.081 56.100 0.121 0.000 0.968 373 R CB -0.463 29.893 30.300 0.094 0.000 0.861 373 R HN 0.146 nan 8.270 nan 0.000 0.440 374 L N 0.463 121.812 121.223 0.210 0.000 2.056 374 L HA -0.056 4.289 4.340 0.007 0.000 0.207 374 L C 1.575 178.637 176.870 0.319 0.000 1.078 374 L CA 2.241 57.245 54.840 0.274 0.000 0.749 374 L CB -0.670 41.565 42.059 0.293 0.000 0.901 374 L HN 0.233 nan 8.230 nan 0.000 0.433 375 D N -1.484 119.065 120.400 0.249 0.000 2.178 375 D HA -0.217 4.427 4.640 0.007 0.000 0.202 375 D C 2.120 178.522 176.300 0.170 0.000 0.974 375 D CA 0.727 54.863 54.000 0.226 0.000 0.841 375 D CB 0.108 41.007 40.800 0.164 0.000 0.953 375 D HN 0.378 nan 8.370 nan 0.000 0.478 376 Q N -0.143 119.744 119.800 0.145 0.000 2.172 376 Q HA 0.045 4.389 4.340 0.007 0.000 0.200 376 Q C 2.032 178.103 176.000 0.119 0.000 0.964 376 Q CA 0.939 56.800 55.803 0.097 0.000 0.855 376 Q CB -0.279 28.506 28.738 0.080 0.000 0.918 376 Q HN 0.376 nan 8.270 nan 0.000 0.444 377 L N -0.351 120.994 121.223 0.204 0.000 2.083 377 L HA -0.168 4.177 4.340 0.007 0.000 0.209 377 L C 2.279 179.383 176.870 0.390 0.000 1.083 377 L CA 1.176 56.197 54.840 0.302 0.000 0.752 377 L CB -0.654 41.633 42.059 0.379 0.000 0.899 377 L HN 0.268 nan 8.230 nan 0.000 0.433 378 A N -0.618 122.376 122.820 0.290 0.000 1.930 378 A HA -0.246 4.078 4.320 0.007 0.000 0.217 378 A C 2.222 179.625 177.584 -0.301 0.000 1.175 378 A CA 1.797 53.719 52.037 -0.192 0.000 0.627 378 A CB -0.419 18.422 19.000 -0.264 0.000 0.815 378 A HN 0.360 nan 8.150 nan 0.000 0.443 379 M N 0.214 119.725 119.600 -0.148 0.000 2.132 379 M HA -0.121 4.364 4.480 0.007 0.000 0.263 379 M C 1.143 177.343 176.300 -0.166 0.000 1.065 379 M CA 2.104 57.288 55.300 -0.193 0.000 1.122 379 M CB -0.468 32.083 32.600 -0.081 0.000 1.365 379 M HN 0.334 nan 8.290 nan 0.000 0.411 380 D N -0.825 119.531 120.400 -0.073 0.000 2.117 380 D HA -0.189 4.455 4.640 0.007 0.000 0.197 380 D C 2.075 178.289 176.300 -0.145 0.000 0.987 380 D CA 1.306 55.251 54.000 -0.093 0.000 0.829 380 D CB -0.590 40.168 40.800 -0.070 0.000 0.961 380 D HN 0.514 nan 8.370 nan 0.000 0.460 381 H N -0.121 118.916 119.070 -0.055 0.000 2.353 381 H HA -0.070 4.490 4.556 0.008 0.000 0.300 381 H C 2.205 177.430 175.328 -0.173 0.000 1.090 381 H CA 0.714 56.741 56.048 -0.035 0.000 1.327 381 H CB -0.246 29.588 29.762 0.121 0.000 1.383 381 H HN 0.106 nan 8.280 nan 0.000 0.508 382 L N 0.986 122.011 121.223 -0.330 0.000 2.046 382 L HA -0.132 4.213 4.340 0.007 0.000 0.208 382 L C 1.974 178.693 176.870 -0.251 0.000 1.077 382 L CA 1.465 56.011 54.840 -0.490 0.000 0.747 382 L CB -0.661 40.878 42.059 -0.866 0.000 0.896 382 L HN 0.133 nan 8.230 nan 0.000 0.432 383 L N -0.251 120.849 121.223 -0.206 0.000 2.599 383 L HA 0.225 4.569 4.340 0.007 0.000 0.230 383 L C 1.396 178.211 176.870 -0.093 0.000 1.141 383 L CA 0.458 55.215 54.840 -0.140 0.000 0.877 383 L CB -0.825 41.158 42.059 -0.127 0.000 1.009 383 L HN 0.564 nan 8.230 nan 0.000 0.447 384 G N 0.569 109.321 108.800 -0.081 0.000 2.198 384 G HA2 -0.323 3.641 3.960 0.007 0.000 0.260 384 G HA3 -0.323 3.641 3.960 0.007 0.000 0.260 384 G C 0.585 175.445 174.900 -0.066 0.000 1.025 384 G CA 0.326 45.397 45.100 -0.048 0.000 0.769 384 G HN 0.492 nan 8.290 nan 0.000 0.507 385 A N -0.484 122.278 122.820 -0.097 0.000 2.532 385 A HA 0.746 5.070 4.320 0.007 0.000 0.273 385 A C 0.949 178.464 177.584 -0.115 0.000 1.342 385 A CA 1.250 53.236 52.037 -0.086 0.000 0.929 385 A CB 0.091 19.046 19.000 -0.075 0.000 1.051 385 A HN 1.147 nan 8.150 nan 0.000 0.521 386 R N 0.000 120.402 120.500 -0.163 0.000 2.786 386 R HA 0.000 4.344 4.340 0.007 0.000 0.208 386 R CA 0.000 55.954 56.100 -0.244 0.000 0.921 386 R CB 0.000 30.080 30.300 -0.367 0.000 0.687 386 R HN 0.000 nan 8.270 nan 0.000 0.535