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 2cdb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAIIVKPPN AGVQVKDVDE KKLDSYGKIK IRTIYNGICG ADREIVNGKL DATA SEQUENCE XXXXXXXGKD FLVLGHEAIG VVEESYHGFS QGDLVMPVNR RGCGICRNCL DATA SEQUENCE VGRPDFCETG EFGEAGIHKM DGFMREWWYD DPKYLVKIPK SIEDIGILAQ DATA SEQUENCE PLADIEKSIE EILEVQKRVP VWTcDDGTLN cRKVLVVGTG PIGVLFTLLF DATA SEQUENCE RTYGLEVWMA NRREPTEVEQ TVIEETKTNY YNSSNGYDKL KDSVGKFDVI DATA SEQUENCE IDATGADVNI LGNVIPLLGR NGVLGLFGFS TSGSVPLDYK TLQEIVHTNK DATA SEQUENCE TIIGLVNGQK PHFQQAVVHL ASWKTLYPKA AKMLITKTVS INDEKELLKV DATA SEQUENCE LREKEHGEIK IRILWE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.471 32.600 -0.215 0.000 1.302 2 K N 3.001 123.442 120.400 0.068 0.000 2.412 2 K HA 0.638 4.958 4.320 0.000 0.000 0.281 2 K C -1.095 175.628 176.600 0.204 0.000 1.027 2 K CA 0.452 56.822 56.287 0.138 0.000 0.989 2 K CB 0.689 33.327 32.500 0.230 0.000 0.935 2 K HN 0.629 nan 8.250 nan 0.000 0.475 3 A N 4.983 127.887 122.820 0.139 0.000 2.549 3 A HA 0.466 4.786 4.320 0.000 0.000 0.297 3 A C -1.004 176.639 177.584 0.099 0.000 1.061 3 A CA -0.905 51.225 52.037 0.154 0.000 0.690 3 A CB 0.879 19.897 19.000 0.031 0.000 1.287 3 A HN 0.722 nan 8.150 nan 0.000 0.402 4 I N 3.006 123.666 120.570 0.150 0.000 2.312 4 I HA 0.401 4.571 4.170 0.000 0.000 0.291 4 I C -0.214 175.932 176.117 0.048 0.000 1.031 4 I CA -0.157 61.188 61.300 0.076 0.000 1.293 4 I CB 0.504 38.566 38.000 0.105 0.000 1.403 4 I HN 0.626 nan 8.210 nan 0.000 0.484 5 I N 5.574 126.144 120.570 -0.001 0.000 2.689 5 I HA 0.845 5.015 4.170 0.000 0.000 0.299 5 I C -0.490 175.649 176.117 0.036 0.000 1.059 5 I CA -0.847 60.465 61.300 0.020 0.000 1.055 5 I CB 2.151 40.077 38.000 -0.122 0.000 1.243 5 I HN 0.331 nan 8.210 nan 0.000 0.425 6 V N 1.759 121.726 119.914 0.089 0.000 3.126 6 V HA 0.655 4.775 4.120 0.000 0.000 0.314 6 V C -0.526 175.631 176.094 0.106 0.000 1.138 6 V CA -0.925 61.419 62.300 0.073 0.000 1.034 6 V CB 1.921 33.779 31.823 0.058 0.000 1.075 6 V HN 0.851 nan 8.190 nan 0.000 0.442 7 K N 1.880 122.324 120.400 0.073 0.000 2.954 7 K HA 0.395 4.715 4.320 0.000 0.000 0.171 7 K C -2.885 173.740 176.600 0.040 0.000 1.079 7 K CA -1.390 54.940 56.287 0.073 0.000 0.908 7 K CB 1.266 33.810 32.500 0.073 0.000 1.142 7 K HN 0.572 nan 8.250 nan 0.000 0.613 8 P HA 0.036 nan 4.420 nan 0.000 0.269 8 P C -1.908 175.396 177.300 0.008 0.000 1.209 8 P CA -0.681 62.428 63.100 0.016 0.000 0.776 8 P CB 0.381 32.090 31.700 0.014 0.000 0.876 9 P HA 0.048 nan 4.420 nan 0.000 0.255 9 P C -0.103 177.197 177.300 -0.001 0.000 1.248 9 P CA 0.148 63.244 63.100 -0.006 0.000 0.807 9 P CB 0.228 31.919 31.700 -0.015 0.000 1.150 10 N N 1.230 119.934 118.700 0.006 0.000 2.441 10 N HA 0.194 4.934 4.740 0.000 0.000 0.251 10 N C 0.399 175.915 175.510 0.010 0.000 1.242 10 N CA 0.115 53.170 53.050 0.008 0.000 0.898 10 N CB 0.831 39.325 38.487 0.012 0.000 1.100 10 N HN 0.073 nan 8.380 nan 0.000 0.443 11 A N 0.420 123.245 122.820 0.008 0.000 2.322 11 A HA 0.692 5.012 4.320 0.000 0.000 0.269 11 A C 0.798 178.389 177.584 0.011 0.000 1.094 11 A CA 0.340 52.383 52.037 0.010 0.000 0.807 11 A CB 0.245 19.250 19.000 0.008 0.000 1.047 11 A HN 0.868 nan 8.150 nan 0.000 0.487 12 G N -1.537 107.271 108.800 0.013 0.000 2.335 12 G HA2 0.502 4.462 3.960 0.000 0.000 0.592 12 G HA3 0.502 4.462 3.960 0.000 0.000 0.592 12 G C -1.335 173.573 174.900 0.013 0.000 1.442 12 G CA -0.023 45.083 45.100 0.010 0.000 0.976 12 G HN 2.064 nan 8.290 nan 0.000 0.652 13 V N 0.734 120.652 119.914 0.006 0.000 3.012 13 V HA 0.888 5.008 4.120 0.000 0.000 0.307 13 V C -1.074 175.014 176.094 -0.011 0.000 1.166 13 V CA -0.473 61.830 62.300 0.004 0.000 0.974 13 V CB 2.137 33.968 31.823 0.013 0.000 1.040 13 V HN 1.185 nan 8.190 nan 0.000 0.428 14 Q N 3.902 123.688 119.800 -0.023 0.000 2.379 14 Q HA 0.703 5.043 4.340 0.000 0.000 0.278 14 Q C -1.694 174.278 176.000 -0.048 0.000 1.068 14 Q CA -0.886 54.893 55.803 -0.041 0.000 0.816 14 Q CB 2.937 31.640 28.738 -0.059 0.000 1.387 14 Q HN 0.536 nan 8.270 nan 0.000 0.413 15 V N 2.232 122.116 119.914 -0.050 0.000 2.333 15 V HA 0.539 4.659 4.120 0.000 0.000 0.274 15 V C -0.370 175.688 176.094 -0.060 0.000 1.028 15 V CA -0.321 61.948 62.300 -0.052 0.000 0.851 15 V CB 0.297 32.079 31.823 -0.068 0.000 1.000 15 V HN 0.764 nan 8.190 nan 0.000 0.456 16 K N 1.870 122.228 120.400 -0.069 0.000 2.556 16 K HA 0.573 4.893 4.320 0.000 0.000 0.274 16 K C -1.369 175.184 176.600 -0.078 0.000 0.966 16 K CA -0.949 55.291 56.287 -0.079 0.000 0.865 16 K CB 2.107 34.541 32.500 -0.109 0.000 1.444 16 K HN 0.372 nan 8.250 nan 0.000 0.433 17 D N 1.597 121.961 120.400 -0.059 0.000 2.383 17 D HA 0.248 4.889 4.640 0.000 0.000 0.252 17 D C -0.451 175.800 176.300 -0.083 0.000 1.166 17 D CA -0.123 53.851 54.000 -0.045 0.000 0.879 17 D CB 1.005 41.795 40.800 -0.017 0.000 1.164 17 D HN 0.540 nan 8.370 nan 0.000 0.462 18 V N 0.974 120.838 119.914 -0.082 0.000 3.074 18 V HA 0.518 4.638 4.120 0.000 0.000 0.314 18 V C -0.321 175.772 176.094 -0.002 0.000 1.117 18 V CA -1.175 61.074 62.300 -0.085 0.000 1.014 18 V CB 1.837 33.559 31.823 -0.168 0.000 1.057 18 V HN 0.428 nan 8.190 nan 0.000 0.438 19 D N 1.750 122.183 120.400 0.055 0.000 2.339 19 D HA 0.169 4.809 4.640 0.000 0.000 0.256 19 D C 1.354 177.683 176.300 0.048 0.000 1.214 19 D CA 0.398 54.431 54.000 0.055 0.000 0.877 19 D CB 1.340 42.180 40.800 0.066 0.000 1.111 19 D HN 0.821 nan 8.370 nan 0.000 0.478 20 E N 3.002 123.208 120.200 0.009 0.000 2.209 20 E HA -0.247 4.103 4.350 0.000 0.000 0.196 20 E C 1.043 177.646 176.600 0.004 0.000 0.993 20 E CA 0.901 57.276 56.400 -0.041 0.000 0.819 20 E CB -0.113 29.563 29.700 -0.040 0.000 0.745 20 E HN 0.468 nan 8.360 nan 0.000 0.477 21 K N 1.136 121.555 120.400 0.032 0.000 2.283 21 K HA -0.084 4.237 4.320 0.000 0.000 0.202 21 K C 1.808 178.404 176.600 -0.006 0.000 1.048 21 K CA 1.350 57.650 56.287 0.022 0.000 0.948 21 K CB -0.001 32.515 32.500 0.026 0.000 0.742 21 K HN 0.234 nan 8.250 nan 0.000 0.458 22 K N 0.427 120.826 120.400 -0.002 0.000 2.374 22 K HA 0.164 4.484 4.320 0.000 0.000 0.196 22 K C 0.166 176.711 176.600 -0.093 0.000 1.023 22 K CA -0.036 56.224 56.287 -0.045 0.000 1.103 22 K CB 0.181 32.659 32.500 -0.037 0.000 0.848 22 K HN -0.012 nan 8.250 nan 0.000 0.528 23 L N 2.485 123.672 121.223 -0.060 0.000 2.395 23 L HA 0.165 4.505 4.340 0.000 0.000 0.269 23 L C -0.134 176.652 176.870 -0.140 0.000 1.133 23 L CA -0.667 54.118 54.840 -0.091 0.000 0.812 23 L CB 0.425 42.441 42.059 -0.071 0.000 1.125 23 L HN 0.036 nan 8.230 nan 0.000 0.452 24 D N 1.314 121.595 120.400 -0.199 0.000 2.390 24 D HA 0.132 4.772 4.640 0.000 0.000 0.249 24 D C -0.098 175.867 176.300 -0.558 0.000 1.144 24 D CA 0.269 54.060 54.000 -0.348 0.000 0.880 24 D CB 1.500 42.100 40.800 -0.334 0.000 1.182 24 D HN 0.383 nan 8.370 nan 0.000 0.451 25 S N 1.887 117.278 115.700 -0.516 0.000 2.532 25 S HA 0.430 4.900 4.470 0.000 0.000 0.301 25 S C -0.372 173.945 174.600 -0.472 0.000 1.083 25 S CA -0.601 57.376 58.200 -0.372 0.000 1.025 25 S CB 0.587 63.727 63.200 -0.100 0.000 1.056 25 S HN 0.421 nan 8.310 nan 0.000 0.494 26 Y N 2.270 122.699 120.300 0.216 0.000 2.471 26 Y HA 0.488 5.038 4.550 0.000 0.000 0.249 26 Y C 1.227 177.229 175.900 0.169 0.000 1.116 26 Y CA -0.120 58.084 58.100 0.174 0.000 1.240 26 Y CB 1.117 39.695 38.460 0.197 0.000 1.251 26 Y HN 0.863 nan 8.280 nan 0.000 0.527 27 G N 0.062 109.007 108.800 0.243 0.000 2.348 27 G HA2 0.192 4.152 3.960 0.000 0.000 0.296 27 G HA3 0.192 4.152 3.960 0.000 0.000 0.296 27 G C -0.574 174.368 174.900 0.071 0.000 1.258 27 G CA -0.796 44.388 45.100 0.140 0.000 0.868 27 G HN -0.069 nan 8.290 nan 0.000 0.488 28 K N -0.620 119.738 120.400 -0.070 0.000 2.374 28 K HA 0.354 4.674 4.320 0.000 0.000 0.196 28 K C 0.375 176.858 176.600 -0.194 0.000 1.023 28 K CA 0.160 56.330 56.287 -0.196 0.000 1.103 28 K CB 0.529 32.745 32.500 -0.474 0.000 0.848 28 K HN 0.303 nan 8.250 nan 0.000 0.528 29 I N 2.286 122.736 120.570 -0.200 0.000 2.312 29 I HA 0.091 4.262 4.170 0.000 0.000 0.291 29 I C -0.061 175.798 176.117 -0.430 0.000 1.031 29 I CA -0.601 60.522 61.300 -0.294 0.000 1.293 29 I CB 0.882 38.690 38.000 -0.320 0.000 1.403 29 I HN -0.073 nan 8.210 nan 0.000 0.484 30 K N 7.502 127.518 120.400 -0.640 0.000 2.297 30 K HA 0.512 4.832 4.320 0.000 0.000 0.286 30 K C -0.942 175.235 176.600 -0.705 0.000 1.053 30 K CA -0.226 55.432 56.287 -1.049 0.000 0.940 30 K CB 0.636 32.452 32.500 -1.140 0.000 1.019 30 K HN 0.531 nan 8.250 nan 0.000 0.475 31 I N 4.448 124.557 120.570 -0.769 0.000 2.418 31 I HA 0.301 4.471 4.170 0.000 0.000 0.287 31 I C -0.215 175.594 176.117 -0.512 0.000 1.008 31 I CA -0.811 60.032 61.300 -0.762 0.000 1.104 31 I CB 1.864 39.036 38.000 -1.379 0.000 1.264 31 I HN 0.497 nan 8.210 nan 0.000 0.438 32 R N 4.475 124.795 120.500 -0.301 0.000 2.202 32 R HA 0.371 4.711 4.340 0.000 0.000 0.334 32 R C -0.529 175.716 176.300 -0.091 0.000 1.036 32 R CA -0.352 55.684 56.100 -0.107 0.000 0.878 32 R CB 0.877 31.129 30.300 -0.080 0.000 1.067 32 R HN 0.600 nan 8.270 nan 0.000 0.457 33 T N 5.973 120.495 114.554 -0.053 0.000 2.902 33 T HA 0.053 4.403 4.350 0.000 0.000 0.301 33 T C 1.266 175.909 174.700 -0.095 0.000 1.012 33 T CA -0.215 61.840 62.100 -0.075 0.000 1.151 33 T CB 0.577 69.176 68.868 -0.448 0.000 0.946 33 T HN 0.462 nan 8.240 nan 0.000 0.542 34 I N 0.563 121.125 120.570 -0.014 0.000 3.443 34 I HA 0.223 4.393 4.170 0.000 0.000 0.277 34 I C 0.115 176.143 176.117 -0.149 0.000 1.169 34 I CA 0.540 61.775 61.300 -0.107 0.000 1.419 34 I CB -0.278 37.597 38.000 -0.208 0.000 1.331 34 I HN 0.589 nan 8.210 nan 0.000 0.458 35 Y N 1.642 122.089 120.300 0.245 0.000 2.425 35 Y HA 0.440 4.990 4.550 0.000 0.000 0.344 35 Y C 0.165 176.214 175.900 0.249 0.000 0.969 35 Y CA -0.880 57.376 58.100 0.260 0.000 1.052 35 Y CB 1.652 40.212 38.460 0.166 0.000 1.215 35 Y HN -0.017 nan 8.280 nan 0.000 0.451 36 N N 0.736 119.715 118.700 0.465 0.000 2.404 36 N HA 0.539 5.279 4.740 0.000 0.000 0.297 36 N C -0.429 175.206 175.510 0.207 0.000 1.163 36 N CA -0.525 52.706 53.050 0.301 0.000 0.864 36 N CB 2.195 40.874 38.487 0.319 0.000 1.247 36 N HN 0.846 nan 8.380 nan 0.000 0.510 37 G N 0.007 108.870 108.800 0.105 0.000 2.441 37 G HA2 0.718 4.678 3.960 0.000 0.000 0.334 37 G HA3 0.718 4.678 3.960 0.000 0.000 0.334 37 G C -0.556 174.348 174.900 0.008 0.000 1.161 37 G CA -0.474 44.656 45.100 0.050 0.000 0.935 37 G HN 0.440 nan 8.290 nan 0.000 0.488 38 I N 0.213 120.797 120.570 0.024 0.000 2.474 38 I HA 0.475 4.646 4.170 0.000 0.000 0.294 38 I C 0.361 176.509 176.117 0.052 0.000 1.005 38 I CA -0.746 60.571 61.300 0.028 0.000 1.113 38 I CB 1.935 39.964 38.000 0.047 0.000 1.289 38 I HN 0.763 nan 8.210 nan 0.000 0.436 39 C N 1.669 121.024 119.300 0.093 0.000 3.307 39 C HA 0.707 5.168 4.460 0.000 0.000 0.350 39 C C 1.702 176.780 174.990 0.147 0.000 1.549 39 C CA -0.020 59.079 59.018 0.136 0.000 1.396 39 C CB 0.897 28.752 27.740 0.190 0.000 1.970 39 C HN 0.938 nan 8.230 nan 0.000 0.441 40 G N 0.359 109.245 108.800 0.144 0.000 2.485 40 G HA2 0.048 4.008 3.960 0.000 0.000 0.221 40 G HA3 0.048 4.008 3.960 0.000 0.000 0.221 40 G C 1.566 176.542 174.900 0.127 0.000 1.115 40 G CA 1.566 46.743 45.100 0.128 0.000 0.751 40 G HN 1.534 nan 8.290 nan 0.000 0.567 41 A N 1.168 124.082 122.820 0.157 0.000 1.877 41 A HA -0.073 4.248 4.320 0.000 0.000 0.216 41 A C 2.110 179.770 177.584 0.126 0.000 1.186 41 A CA 1.980 54.088 52.037 0.118 0.000 0.620 41 A CB -0.400 18.650 19.000 0.083 0.000 0.822 41 A HN 0.311 nan 8.150 nan 0.000 0.443 42 D N -0.462 120.053 120.400 0.191 0.000 2.104 42 D HA -0.151 4.490 4.640 0.000 0.000 0.194 42 D C 2.131 178.485 176.300 0.091 0.000 0.994 42 D CA 1.383 55.470 54.000 0.145 0.000 0.830 42 D CB -0.285 40.596 40.800 0.136 0.000 0.959 42 D HN 0.200 nan 8.370 nan 0.000 0.452 43 R N 1.104 121.655 120.500 0.085 0.000 2.091 43 R HA -0.084 4.257 4.340 0.000 0.000 0.238 43 R C 2.210 178.540 176.300 0.050 0.000 1.136 43 R CA 0.902 57.040 56.100 0.063 0.000 0.959 43 R CB -0.441 29.898 30.300 0.064 0.000 0.856 43 R HN 0.370 nan 8.270 nan 0.000 0.437 44 E N -0.182 120.048 120.200 0.050 0.000 2.038 44 E HA -0.195 4.155 4.350 0.000 0.000 0.195 44 E C 1.967 178.579 176.600 0.019 0.000 1.000 44 E CA 1.409 57.826 56.400 0.028 0.000 0.803 44 E CB -0.228 29.481 29.700 0.015 0.000 0.750 44 E HN 0.296 nan 8.360 nan 0.000 0.448 45 I N 0.391 120.976 120.570 0.025 0.000 2.439 45 I HA -0.204 3.966 4.170 0.000 0.000 0.251 45 I C 2.041 178.173 176.117 0.026 0.000 1.139 45 I CA 0.633 61.946 61.300 0.020 0.000 1.438 45 I CB 0.217 38.233 38.000 0.028 0.000 1.085 45 I HN -0.055 nan 8.210 nan 0.000 0.427 46 V N 1.364 121.299 119.914 0.034 0.000 2.407 46 V HA -0.255 3.865 4.120 0.000 0.000 0.248 46 V C 1.723 177.830 176.094 0.022 0.000 1.055 46 V CA 1.856 64.174 62.300 0.030 0.000 1.049 46 V CB -0.835 31.009 31.823 0.034 0.000 0.662 46 V HN 0.501 nan 8.190 nan 0.000 0.455 47 N N -0.089 118.624 118.700 0.021 0.000 2.322 47 N HA 0.088 4.828 4.740 0.000 0.000 0.194 47 N C 1.392 176.908 175.510 0.010 0.000 1.126 47 N CA 0.891 53.951 53.050 0.016 0.000 0.845 47 N CB 0.819 39.318 38.487 0.019 0.000 0.976 47 N HN 0.578 nan 8.380 nan 0.000 0.475 48 G N 1.815 110.619 108.800 0.008 0.000 2.198 48 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 48 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 48 G C 0.913 175.809 174.900 -0.007 0.000 1.025 48 G CA 0.117 45.217 45.100 0.001 0.000 0.769 48 G HN 0.223 nan 8.290 nan 0.000 0.507 49 K N -0.805 119.590 120.400 -0.007 0.000 2.404 49 K HA 0.335 4.656 4.320 0.000 0.000 0.194 49 K C 1.471 178.050 176.600 -0.034 0.000 1.023 49 K CA 0.199 56.477 56.287 -0.015 0.000 1.094 49 K CB 0.378 32.875 32.500 -0.005 0.000 0.841 49 K HN 0.535 nan 8.250 nan 0.000 0.523 59 K N 1.381 121.692 120.400 -0.148 0.000 2.172 59 K HA 0.355 4.675 4.320 0.000 0.000 0.276 59 K C -0.206 176.283 176.600 -0.184 0.000 1.013 59 K CA -0.420 55.719 56.287 -0.247 0.000 0.913 59 K CB 1.572 33.846 32.500 -0.378 0.000 1.055 59 K HN 0.473 nan 8.250 nan 0.000 0.461 60 D N 2.321 122.640 120.400 -0.136 0.000 2.349 60 D HA 0.035 4.675 4.640 0.000 0.000 0.215 60 D C 0.422 176.792 176.300 0.117 0.000 1.016 60 D CA 0.557 54.573 54.000 0.027 0.000 0.870 60 D CB 0.119 40.993 40.800 0.125 0.000 0.917 60 D HN 0.393 nan 8.370 nan 0.000 0.524 61 F N -0.728 119.209 119.950 -0.022 0.000 2.685 61 F HA 0.608 5.135 4.527 0.000 0.000 0.315 61 F C -1.837 173.945 175.800 -0.031 0.000 1.126 61 F CA -1.660 56.327 58.000 -0.023 0.000 0.950 61 F CB 1.180 40.168 39.000 -0.020 0.000 1.360 61 F HN -0.310 nan 8.300 nan 0.000 0.469 62 L N 2.180 123.526 121.223 0.205 0.000 2.385 62 L HA 0.739 5.079 4.340 0.000 0.000 0.273 62 L C -1.216 175.779 176.870 0.209 0.000 0.990 62 L CA -0.812 54.077 54.840 0.083 0.000 0.821 62 L CB 2.074 44.147 42.059 0.023 0.000 1.279 62 L HN 0.662 nan 8.230 nan 0.000 0.412 63 V N 5.478 125.479 119.914 0.145 0.000 2.521 63 V HA 0.090 4.211 4.120 0.000 0.000 0.286 63 V C 0.492 176.591 176.094 0.009 0.000 1.034 63 V CA -0.191 62.166 62.300 0.095 0.000 1.045 63 V CB 0.829 32.666 31.823 0.024 0.000 0.974 63 V HN 0.651 nan 8.190 nan 0.000 0.480 64 L N 4.903 126.150 121.223 0.039 0.000 2.453 64 L HA 0.786 5.126 4.340 0.000 0.000 0.261 64 L C 0.557 177.435 176.870 0.014 0.000 1.179 64 L CA 1.349 56.211 54.840 0.038 0.000 0.813 64 L CB 0.894 42.992 42.059 0.066 0.000 1.110 64 L HN 1.023 nan 8.230 nan 0.000 0.466 65 G N 2.483 111.312 108.800 0.048 0.000 3.069 65 G HA2 -0.007 3.953 3.960 0.000 0.000 0.686 65 G HA3 -0.007 3.953 3.960 0.000 0.000 0.686 65 G C -0.333 174.602 174.900 0.058 0.000 1.161 65 G CA -0.031 45.092 45.100 0.038 0.000 0.804 65 G HN 1.374 nan 8.290 nan 0.000 0.608 66 H N -0.154 118.998 119.070 0.137 0.000 3.398 66 H HA 0.300 4.856 4.556 0.000 0.000 0.260 66 H C -0.045 175.462 175.328 0.298 0.000 1.189 66 H CA 0.383 56.575 56.048 0.241 0.000 1.145 66 H CB 1.028 30.878 29.762 0.146 0.000 1.599 66 H HN 0.568 nan 8.280 nan 0.000 0.615 67 E N 1.671 121.796 120.200 -0.126 0.000 2.114 67 E HA 0.694 5.044 4.350 0.000 0.000 0.266 67 E C -1.000 175.640 176.600 0.067 0.000 0.896 67 E CA -0.799 55.598 56.400 -0.005 0.000 0.750 67 E CB 2.184 31.828 29.700 -0.094 0.000 1.121 67 E HN 0.439 nan 8.360 nan 0.000 0.413 68 A N 3.726 126.587 122.820 0.069 0.000 2.549 68 A HA 0.682 5.002 4.320 0.000 0.000 0.297 68 A C -1.152 176.523 177.584 0.151 0.000 1.061 68 A CA -0.605 51.481 52.037 0.081 0.000 0.690 68 A CB 1.087 20.022 19.000 -0.108 0.000 1.287 68 A HN 0.584 nan 8.150 nan 0.000 0.402 69 I N 1.444 122.154 120.570 0.235 0.000 2.465 69 I HA 0.639 4.809 4.170 0.000 0.000 0.291 69 I C 0.581 176.837 176.117 0.231 0.000 1.014 69 I CA -0.333 61.111 61.300 0.241 0.000 1.093 69 I CB 2.423 40.589 38.000 0.276 0.000 1.267 69 I HN 0.823 nan 8.210 nan 0.000 0.431 70 G N 4.125 113.024 108.800 0.166 0.000 2.658 70 G HA2 0.626 4.586 3.960 0.000 0.000 0.292 70 G HA3 0.626 4.586 3.960 0.000 0.000 0.292 70 G C -1.839 173.033 174.900 -0.046 0.000 1.320 70 G CA -0.581 44.537 45.100 0.030 0.000 0.933 70 G HN 0.345 nan 8.290 nan 0.000 0.476 71 V N 0.479 120.335 119.914 -0.097 0.000 2.483 71 V HA 0.526 4.646 4.120 0.000 0.000 0.295 71 V C -0.070 175.930 176.094 -0.158 0.000 1.035 71 V CA -0.614 61.636 62.300 -0.084 0.000 0.896 71 V CB 1.597 33.390 31.823 -0.050 0.000 0.986 71 V HN 0.553 nan 8.190 nan 0.000 0.447 72 V N 7.358 127.201 119.914 -0.119 0.000 2.479 72 V HA 0.156 4.277 4.120 0.000 0.000 0.281 72 V C 1.283 177.300 176.094 -0.128 0.000 1.031 72 V CA 0.288 62.501 62.300 -0.145 0.000 1.038 72 V CB 0.752 32.554 31.823 -0.035 0.000 0.981 72 V HN 1.018 nan 8.190 nan 0.000 0.478 73 E N 2.860 122.944 120.200 -0.195 0.000 2.158 73 E HA 0.008 4.358 4.350 0.000 0.000 0.191 73 E C 0.167 176.696 176.600 -0.119 0.000 0.982 73 E CA 0.636 56.929 56.400 -0.177 0.000 0.823 73 E CB 0.423 29.961 29.700 -0.270 0.000 0.766 73 E HN 0.698 nan 8.360 nan 0.000 0.468 74 E N 0.451 120.594 120.200 -0.096 0.000 2.331 74 E HA 0.254 4.604 4.350 0.000 0.000 0.275 74 E C -1.103 175.517 176.600 0.033 0.000 0.895 74 E CA -0.365 56.015 56.400 -0.034 0.000 0.753 74 E CB 2.139 31.817 29.700 -0.036 0.000 1.216 74 E HN -0.151 nan 8.360 nan 0.000 0.434 75 S N 1.584 117.317 115.700 0.055 0.000 2.546 75 S HA 0.085 4.555 4.470 0.000 0.000 0.290 75 S C -0.541 174.174 174.600 0.193 0.000 1.290 75 S CA 0.220 58.482 58.200 0.102 0.000 1.069 75 S CB -0.098 63.132 63.200 0.050 0.000 0.846 75 S HN 0.428 nan 8.310 nan 0.000 0.495 76 Y N 2.756 123.122 120.300 0.110 0.000 2.332 76 Y HA 0.338 4.888 4.550 0.000 0.000 0.325 76 Y C 0.361 176.438 175.900 0.295 0.000 1.054 76 Y CA -0.452 57.749 58.100 0.168 0.000 1.119 76 Y CB 0.258 38.814 38.460 0.160 0.000 1.168 76 Y HN 0.954 nan 8.280 nan 0.000 0.439 77 H N 2.078 120.909 119.070 -0.398 0.000 1.452 77 H HA -0.329 4.227 4.556 0.000 0.000 0.090 77 H C 1.689 176.956 175.328 -0.102 0.000 0.837 77 H CA 2.737 58.610 56.048 -0.292 0.000 1.901 77 H CB -1.264 28.257 29.762 -0.401 0.000 2.257 77 H HN 0.810 nan 8.280 nan 0.000 0.961 78 G N -0.043 108.813 108.800 0.095 0.000 2.650 78 G HA2 0.176 4.136 3.960 0.000 0.000 0.214 78 G HA3 0.176 4.136 3.960 0.000 0.000 0.214 78 G C -0.238 174.485 174.900 -0.294 0.000 1.136 78 G CA 0.342 45.356 45.100 -0.144 0.000 0.789 78 G HN 0.172 nan 8.290 nan 0.000 0.536 79 F N 1.186 121.161 119.950 0.042 0.000 2.427 79 F HA 0.514 5.042 4.527 0.000 0.000 0.346 79 F C 0.364 176.180 175.800 0.026 0.000 1.120 79 F CA -0.721 57.302 58.000 0.039 0.000 1.033 79 F CB 2.087 41.127 39.000 0.066 0.000 1.126 79 F HN -0.211 nan 8.300 nan 0.000 0.462 80 S N 2.081 117.861 115.700 0.133 0.000 2.565 80 S HA 0.221 4.691 4.470 0.000 0.000 0.290 80 S C -0.458 174.182 174.600 0.068 0.000 1.150 80 S CA -0.873 57.370 58.200 0.072 0.000 1.058 80 S CB 1.400 64.612 63.200 0.020 0.000 1.032 80 S HN 0.641 nan 8.310 nan 0.000 0.510 81 Q N 0.649 120.472 119.800 0.037 0.000 2.308 81 Q HA 0.215 4.555 4.340 0.000 0.000 0.313 81 Q C 1.182 177.186 176.000 0.006 0.000 1.075 81 Q CA 1.339 57.147 55.803 0.008 0.000 0.995 81 Q CB -0.238 28.497 28.738 -0.006 0.000 1.107 81 Q HN 1.110 nan 8.270 nan 0.000 0.380 82 G N 3.495 112.293 108.800 -0.003 0.000 2.213 82 G HA2 -0.214 3.746 3.960 0.000 0.000 0.236 82 G HA3 -0.214 3.746 3.960 0.000 0.000 0.236 82 G C -0.404 174.508 174.900 0.019 0.000 0.991 82 G CA 0.020 45.121 45.100 0.002 0.000 0.629 82 G HN 0.701 nan 8.290 nan 0.000 0.517 83 D N 0.833 121.257 120.400 0.039 0.000 2.443 83 D HA 0.438 5.078 4.640 0.000 0.000 0.239 83 D C 1.114 177.453 176.300 0.065 0.000 1.136 83 D CA 0.179 54.219 54.000 0.067 0.000 0.879 83 D CB 0.681 41.556 40.800 0.126 0.000 1.195 83 D HN 0.355 nan 8.370 nan 0.000 0.443 84 L N 1.979 123.246 121.223 0.074 0.000 2.312 84 L HA 0.477 4.817 4.340 0.000 0.000 0.281 84 L C 0.166 177.099 176.870 0.105 0.000 1.070 84 L CA -0.804 54.083 54.840 0.079 0.000 0.805 84 L CB 1.056 43.170 42.059 0.092 0.000 1.174 84 L HN 0.150 nan 8.230 nan 0.000 0.434 85 V N 1.448 121.414 119.914 0.087 0.000 3.007 85 V HA 0.671 4.791 4.120 0.000 0.000 0.311 85 V C -0.677 175.485 176.094 0.113 0.000 1.120 85 V CA -0.871 61.489 62.300 0.100 0.000 0.980 85 V CB 2.134 33.974 31.823 0.029 0.000 1.033 85 V HN 0.866 nan 8.190 nan 0.000 0.429 86 M N 4.740 124.414 119.600 0.123 0.000 2.259 86 M HA 0.685 5.166 4.480 0.000 0.000 0.304 86 M C -2.998 173.324 176.300 0.037 0.000 1.019 86 M CA -1.875 53.501 55.300 0.126 0.000 0.922 86 M CB 2.900 35.622 32.600 0.203 0.000 1.600 86 M HN 0.631 nan 8.290 nan 0.000 0.433 87 P HA 0.190 nan 4.420 nan 0.000 0.284 87 P C -0.885 176.284 177.300 -0.219 0.000 1.253 87 P CA -0.339 62.644 63.100 -0.195 0.000 0.800 87 P CB 1.225 32.528 31.700 -0.661 0.000 0.961 88 V N 4.425 124.165 119.914 -0.291 0.000 2.572 88 V HA -0.001 4.119 4.120 0.000 0.000 0.291 88 V C 2.023 178.095 176.094 -0.036 0.000 1.039 88 V CA 0.045 62.098 62.300 -0.412 0.000 1.055 88 V CB 0.121 31.710 31.823 -0.389 0.000 0.969 88 V HN 0.690 nan 8.190 nan 0.000 0.482 89 N N 4.916 123.709 118.700 0.155 0.000 2.402 89 N HA -0.049 4.691 4.740 0.000 0.000 0.174 89 N C 0.942 176.497 175.510 0.075 0.000 1.027 89 N CA 0.137 53.318 53.050 0.218 0.000 0.891 89 N CB 0.397 39.097 38.487 0.355 0.000 1.016 89 N HN 0.605 nan 8.380 nan 0.000 0.439 90 R N 0.787 121.326 120.500 0.065 0.000 2.254 90 R HA 0.314 4.654 4.340 0.000 0.000 0.318 90 R C -0.692 175.595 176.300 -0.021 0.000 1.031 90 R CA -0.375 55.732 56.100 0.011 0.000 0.905 90 R CB 0.896 31.160 30.300 -0.061 0.000 1.050 90 R HN 0.107 nan 8.270 nan 0.000 0.456 91 R N 1.912 122.392 120.500 -0.033 0.000 2.807 91 R HA 0.368 4.708 4.340 0.000 0.000 0.276 91 R C -0.122 176.215 176.300 0.061 0.000 0.979 91 R CA -0.883 55.174 56.100 -0.071 0.000 0.928 91 R CB 2.026 32.106 30.300 -0.368 0.000 1.191 91 R HN 0.783 nan 8.270 nan 0.000 0.471 92 G N -0.204 108.660 108.800 0.107 0.000 2.634 92 G HA2 0.125 4.085 3.960 0.000 0.000 0.255 92 G HA3 0.125 4.085 3.960 0.000 0.000 0.255 92 G C 0.937 175.919 174.900 0.136 0.000 1.205 92 G CA -0.474 44.715 45.100 0.148 0.000 0.884 92 G HN 0.891 nan 8.290 nan 0.000 0.549 93 C N -1.725 117.663 119.300 0.146 0.000 2.673 93 C HA 0.502 4.962 4.460 0.000 0.000 0.264 93 C C 2.131 177.166 174.990 0.076 0.000 1.304 93 C CA 0.344 59.425 59.018 0.104 0.000 1.727 93 C CB -0.793 27.015 27.740 0.114 0.000 1.932 93 C HN 1.935 nan 8.230 nan 0.000 0.563 94 G N 1.219 110.070 108.800 0.085 0.000 2.162 94 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 94 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 94 G C 0.463 175.399 174.900 0.059 0.000 0.976 94 G CA 0.900 46.043 45.100 0.071 0.000 0.655 94 G HN 0.632 nan 8.290 nan 0.000 0.533 95 I N -0.198 120.408 120.570 0.061 0.000 3.673 95 I HA 0.158 4.328 4.170 0.000 0.000 0.281 95 I C 2.018 178.168 176.117 0.055 0.000 1.182 95 I CA 0.491 61.821 61.300 0.051 0.000 1.391 95 I CB 0.103 38.130 38.000 0.045 0.000 1.383 95 I HN 0.495 nan 8.210 nan 0.000 0.456 96 C N 0.794 120.135 119.300 0.069 0.000 2.443 96 C HA 0.362 4.822 4.460 0.000 0.000 0.369 96 C C 1.922 176.952 174.990 0.068 0.000 1.241 96 C CA -0.597 58.463 59.018 0.070 0.000 2.413 96 C CB 1.366 29.159 27.740 0.088 0.000 2.451 96 C HN 0.385 nan 8.230 nan 0.000 0.595 97 R N 0.932 121.467 120.500 0.058 0.000 2.115 97 R HA -0.080 4.260 4.340 0.000 0.000 0.230 97 R C 2.047 178.381 176.300 0.056 0.000 1.111 97 R CA 1.617 57.746 56.100 0.048 0.000 0.976 97 R CB -0.233 30.088 30.300 0.034 0.000 0.870 97 R HN 0.746 nan 8.270 nan 0.000 0.445 98 N N 0.316 119.061 118.700 0.076 0.000 2.142 98 N HA -0.137 4.603 4.740 0.000 0.000 0.186 98 N C 1.752 177.325 175.510 0.106 0.000 1.023 98 N CA 1.211 54.318 53.050 0.095 0.000 0.852 98 N CB -0.214 38.361 38.487 0.147 0.000 0.998 98 N HN 0.245 nan 8.380 nan 0.000 0.424 99 C N 0.858 120.224 119.300 0.110 0.000 2.440 99 C HA -0.016 4.445 4.460 0.000 0.000 0.278 99 C C 2.812 177.856 174.990 0.091 0.000 1.295 99 C CA -0.084 59.001 59.018 0.110 0.000 1.738 99 C CB -1.213 26.600 27.740 0.122 0.000 1.987 99 C HN 0.395 nan 8.230 nan 0.000 0.492 100 L N 1.639 122.905 121.223 0.072 0.000 2.127 100 L HA -0.091 4.249 4.340 0.000 0.000 0.211 100 L C 2.119 179.014 176.870 0.043 0.000 1.089 100 L CA 1.863 56.736 54.840 0.054 0.000 0.757 100 L CB -0.136 41.949 42.059 0.043 0.000 0.899 100 L HN 0.382 nan 8.230 nan 0.000 0.434 101 V N -3.082 116.858 119.914 0.044 0.000 3.421 101 V HA 0.527 4.647 4.120 0.000 0.000 0.316 101 V C 1.215 177.330 176.094 0.036 0.000 1.347 101 V CA 0.173 62.491 62.300 0.030 0.000 1.183 101 V CB -0.737 31.099 31.823 0.020 0.000 1.092 101 V HN 0.510 nan 8.190 nan 0.000 0.433 102 G N 1.246 110.079 108.800 0.054 0.000 2.137 102 G HA2 -0.203 3.757 3.960 0.000 0.000 0.237 102 G HA3 -0.203 3.757 3.960 0.000 0.000 0.237 102 G C 0.170 175.125 174.900 0.092 0.000 1.002 102 G CA 0.135 45.270 45.100 0.060 0.000 0.702 102 G HN 0.494 nan 8.290 nan 0.000 0.515 103 R N -0.232 120.337 120.500 0.115 0.000 2.835 103 R HA 0.265 4.605 4.340 0.000 0.000 0.290 103 R C -1.841 174.560 176.300 0.168 0.000 1.410 103 R CA -1.371 54.829 56.100 0.166 0.000 1.590 103 R CB 1.089 31.504 30.300 0.193 0.000 1.288 103 R HN 0.264 nan 8.270 nan 0.000 0.637 104 P HA -0.121 nan 4.420 nan 0.000 0.234 104 P C 0.459 177.688 177.300 -0.118 0.000 1.167 104 P CA 0.824 63.942 63.100 0.029 0.000 0.763 104 P CB 0.282 31.994 31.700 0.019 0.000 0.835 105 D N -0.507 119.862 120.400 -0.051 0.000 2.263 105 D HA -0.173 4.467 4.640 0.000 0.000 0.208 105 D C 0.857 176.950 176.300 -0.344 0.000 0.971 105 D CA 0.864 54.739 54.000 -0.209 0.000 0.867 105 D CB -1.021 39.707 40.800 -0.121 0.000 0.929 105 D HN 0.247 nan 8.370 nan 0.000 0.492 106 F N 0.606 120.544 119.950 -0.020 0.000 2.735 106 F HA 0.201 4.728 4.527 0.000 0.000 0.304 106 F C 0.727 176.550 175.800 0.037 0.000 1.119 106 F CA -1.116 56.892 58.000 0.014 0.000 1.280 106 F CB 0.261 39.280 39.000 0.033 0.000 0.994 106 F HN -0.073 nan 8.300 nan 0.000 0.520 107 C N 1.697 121.080 119.300 0.140 0.000 2.465 107 C HA -0.072 4.388 4.460 0.000 0.000 0.402 107 C C 1.793 176.898 174.990 0.192 0.000 1.448 107 C CA 0.448 59.577 59.018 0.185 0.000 1.589 107 C CB -0.270 27.639 27.740 0.282 0.000 2.535 107 C HN 0.700 nan 8.230 nan 0.000 0.600 108 E N 1.579 121.877 120.200 0.163 0.000 2.442 108 E HA -0.045 4.305 4.350 0.000 0.000 0.195 108 E C 1.880 178.547 176.600 0.112 0.000 1.030 108 E CA 1.192 57.670 56.400 0.130 0.000 0.869 108 E CB 0.258 30.020 29.700 0.104 0.000 0.857 108 E HN 0.987 nan 8.360 nan 0.000 0.505 109 T N -3.885 110.742 114.554 0.123 0.000 3.015 109 T HA 0.213 4.563 4.350 0.000 0.000 0.250 109 T C 1.694 176.433 174.700 0.066 0.000 1.057 109 T CA 0.414 62.562 62.100 0.081 0.000 1.066 109 T CB 0.565 69.472 68.868 0.064 0.000 0.959 109 T HN 0.167 nan 8.240 nan 0.000 0.488 110 G N 1.826 110.708 108.800 0.136 0.000 2.155 110 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 110 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 110 G C 0.325 175.052 174.900 -0.288 0.000 0.983 110 G CA 0.432 45.553 45.100 0.035 0.000 0.676 110 G HN 0.633 nan 8.290 nan 0.000 0.528 111 E N -0.254 119.878 120.200 -0.113 0.000 2.419 111 E HA 0.309 4.659 4.350 0.000 0.000 0.190 111 E C 0.976 177.501 176.600 -0.125 0.000 1.040 111 E CA -0.559 55.754 56.400 -0.145 0.000 0.900 111 E CB -0.060 29.612 29.700 -0.046 0.000 1.054 111 E HN 0.735 nan 8.360 nan 0.000 0.462 112 F N -0.071 119.901 119.950 0.036 0.000 2.532 112 F HA 0.430 4.958 4.527 0.000 0.000 0.323 112 F C 0.954 176.742 175.800 -0.019 0.000 1.234 112 F CA -0.896 57.112 58.000 0.012 0.000 1.323 112 F CB 0.255 39.271 39.000 0.026 0.000 1.183 112 F HN -0.210 nan 8.300 nan 0.000 0.589 113 G N -0.000 108.910 108.800 0.184 0.000 2.400 113 G HA2 0.515 4.475 3.960 0.000 0.000 0.333 113 G HA3 0.515 4.475 3.960 0.000 0.000 0.333 113 G C -1.585 173.415 174.900 0.168 0.000 1.143 113 G CA -0.824 44.291 45.100 0.025 0.000 0.914 113 G HN 0.725 nan 8.290 nan 0.000 0.480 114 E N 0.497 120.762 120.200 0.108 0.000 2.216 114 E HA 0.444 4.794 4.350 0.000 0.000 0.260 114 E C -0.043 176.546 176.600 -0.019 0.000 0.880 114 E CA -0.679 55.773 56.400 0.087 0.000 0.765 114 E CB 2.018 31.811 29.700 0.155 0.000 1.174 114 E HN 0.693 nan 8.360 nan 0.000 0.417 115 A N 1.896 124.669 122.820 -0.079 0.000 2.567 115 A HA 0.328 4.648 4.320 0.000 0.000 0.240 115 A C 1.322 178.829 177.584 -0.128 0.000 1.053 115 A CA 1.125 53.029 52.037 -0.221 0.000 0.755 115 A CB -0.381 18.388 19.000 -0.386 0.000 0.978 115 A HN 0.934 nan 8.150 nan 0.000 0.507 116 G N 1.299 109.998 108.800 -0.169 0.000 2.166 116 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 116 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 116 G C 0.475 175.384 174.900 0.015 0.000 0.986 116 G CA 0.651 45.714 45.100 -0.062 0.000 0.683 116 G HN 0.762 nan 8.290 nan 0.000 0.527 117 I N -1.960 118.612 120.570 0.003 0.000 3.990 117 I HA 0.263 4.433 4.170 0.000 0.000 0.275 117 I C 0.435 176.600 176.117 0.079 0.000 1.157 117 I CA 0.896 62.212 61.300 0.027 0.000 1.338 117 I CB 0.132 38.131 38.000 -0.001 0.000 1.588 117 I HN 0.240 nan 8.210 nan 0.000 0.441 118 H N 1.841 120.876 119.070 -0.058 0.000 3.096 118 H HA 0.380 4.936 4.556 0.000 0.000 0.335 118 H C 0.031 175.313 175.328 -0.075 0.000 0.990 118 H CA -0.665 55.339 56.048 -0.072 0.000 1.393 118 H CB 1.120 30.831 29.762 -0.086 0.000 1.742 118 H HN 0.120 nan 8.280 nan 0.000 0.501 119 K N 2.534 122.706 120.400 -0.380 0.000 3.606 119 K HA -0.194 4.126 4.320 0.000 0.000 0.279 119 K C -0.410 176.075 176.600 -0.192 0.000 1.137 119 K CA 1.499 57.558 56.287 -0.380 0.000 1.058 119 K CB -0.877 31.287 32.500 -0.560 0.000 1.343 119 K HN 0.538 nan 8.250 nan 0.000 0.462 120 M N 1.539 121.053 119.600 -0.143 0.000 2.213 120 M HA 0.191 4.671 4.480 0.000 0.000 0.286 120 M C -1.240 175.001 176.300 -0.098 0.000 1.008 120 M CA -0.698 54.552 55.300 -0.082 0.000 0.937 120 M CB 1.930 34.441 32.600 -0.148 0.000 1.600 120 M HN -0.072 nan 8.290 nan 0.000 0.450 121 D N 2.716 123.087 120.400 -0.048 0.000 2.493 121 D HA 0.134 4.774 4.640 0.000 0.000 0.240 121 D C 0.506 176.608 176.300 -0.330 0.000 1.142 121 D CA 0.708 54.633 54.000 -0.126 0.000 0.872 121 D CB 1.084 41.821 40.800 -0.105 0.000 1.173 121 D HN 0.766 nan 8.370 nan 0.000 0.467 122 G N 0.776 109.331 108.800 -0.408 0.000 2.485 122 G HA2 0.204 4.164 3.960 0.000 0.000 0.260 122 G HA3 0.204 4.164 3.960 0.000 0.000 0.260 122 G C 0.094 174.444 174.900 -0.918 0.000 1.459 122 G CA -0.319 44.312 45.100 -0.781 0.000 1.060 122 G HN 0.443 nan 8.290 nan 0.000 0.546 123 F N -1.160 118.628 119.950 -0.271 0.000 2.688 123 F HA 0.397 4.924 4.527 0.000 0.000 0.310 123 F C 1.413 177.058 175.800 -0.259 0.000 1.098 123 F CA -0.236 57.466 58.000 -0.496 0.000 1.228 123 F CB 0.291 38.805 39.000 -0.810 0.000 1.042 123 F HN -0.006 nan 8.300 nan 0.000 0.557 124 M N 2.994 122.614 119.600 0.033 0.000 3.596 124 M HA 0.234 4.714 4.480 0.000 0.000 0.219 124 M C -0.179 176.246 176.300 0.208 0.000 1.471 124 M CA 0.421 55.862 55.300 0.235 0.000 1.644 124 M CB -0.494 32.265 32.600 0.265 0.000 1.083 124 M HN 0.105 nan 8.290 nan 0.000 0.579 125 R N -1.600 118.790 120.500 -0.183 0.000 2.707 125 R HA 0.422 4.762 4.340 0.000 0.000 0.272 125 R C -0.191 175.598 176.300 -0.852 0.000 1.011 125 R CA -0.962 54.949 56.100 -0.314 0.000 0.893 125 R CB 1.141 31.341 30.300 -0.166 0.000 1.233 125 R HN 0.165 nan 8.270 nan 0.000 0.464 126 E N 1.119 120.929 120.200 -0.649 0.000 2.108 126 E HA -0.153 4.197 4.350 0.000 0.000 0.203 126 E C -0.149 176.347 176.600 -0.173 0.000 1.022 126 E CA 2.468 58.615 56.400 -0.422 0.000 0.823 126 E CB 0.033 29.704 29.700 -0.048 0.000 0.744 126 E HN 0.583 nan 8.360 nan 0.000 0.456 127 W N -1.276 119.965 121.300 -0.099 0.000 3.066 127 W HA 0.425 5.085 4.660 0.000 0.000 0.330 127 W C -1.821 174.801 176.519 0.171 0.000 1.253 127 W CA -1.192 56.136 57.345 -0.029 0.000 1.187 127 W CB -0.128 29.242 29.460 -0.150 0.000 1.434 127 W HN 0.021 nan 8.180 nan 0.000 0.572 128 W N 0.796 122.273 121.300 0.296 0.000 3.075 128 W HA 0.727 5.387 4.660 0.000 0.000 0.334 128 W C -2.555 174.084 176.519 0.200 0.000 1.243 128 W CA -1.845 55.659 57.345 0.266 0.000 1.170 128 W CB 0.830 30.426 29.460 0.228 0.000 1.452 128 W HN 0.320 nan 8.180 nan 0.000 0.572 129 Y N 2.562 123.024 120.300 0.270 0.000 2.341 129 Y HA 0.446 4.997 4.550 0.000 0.000 0.337 129 Y C 0.060 176.072 175.900 0.187 0.000 1.014 129 Y CA 0.184 58.317 58.100 0.055 0.000 1.111 129 Y CB 1.422 39.921 38.460 0.065 0.000 1.194 129 Y HN 0.381 nan 8.280 nan 0.000 0.462 130 D N 0.793 121.298 120.400 0.175 0.000 2.559 130 D HA 0.131 4.771 4.640 0.000 0.000 0.250 130 D C -1.715 174.678 176.300 0.155 0.000 1.135 130 D CA -0.534 53.655 54.000 0.315 0.000 0.955 130 D CB 2.244 43.265 40.800 0.368 0.000 1.442 130 D HN 0.468 nan 8.370 nan 0.000 0.471 131 D N 0.523 121.072 120.400 0.249 0.000 2.198 131 D HA 0.217 4.857 4.640 0.000 0.000 0.245 131 D C -1.567 174.768 176.300 0.058 0.000 1.079 131 D CA -1.897 52.204 54.000 0.169 0.000 0.854 131 D CB 2.187 43.160 40.800 0.288 0.000 1.148 131 D HN 0.004 nan 8.370 nan 0.000 0.456 132 P HA -0.200 nan 4.420 nan 0.000 0.218 132 P C 1.195 178.510 177.300 0.026 0.000 1.146 132 P CA 1.147 64.241 63.100 -0.010 0.000 0.813 132 P CB 0.326 32.180 31.700 0.258 0.000 0.778 133 K N -0.213 120.127 120.400 -0.100 0.000 2.160 133 K HA -0.181 4.139 4.320 0.000 0.000 0.206 133 K C 1.061 177.409 176.600 -0.420 0.000 1.047 133 K CA 1.454 57.550 56.287 -0.320 0.000 0.930 133 K CB -0.453 31.709 32.500 -0.563 0.000 0.720 133 K HN 0.126 nan 8.250 nan 0.000 0.450 134 Y N 0.483 120.781 120.300 -0.003 0.000 2.571 134 Y HA 0.312 4.862 4.550 0.000 0.000 0.275 134 Y C -0.347 175.504 175.900 -0.082 0.000 1.179 134 Y CA -0.405 57.663 58.100 -0.053 0.000 1.242 134 Y CB 0.424 38.864 38.460 -0.034 0.000 1.126 134 Y HN -0.108 nan 8.280 nan 0.000 0.524 135 L N 0.663 121.914 121.223 0.048 0.000 2.307 135 L HA 0.548 4.888 4.340 0.000 0.000 0.284 135 L C -0.589 176.348 176.870 0.110 0.000 1.023 135 L CA -1.010 53.847 54.840 0.029 0.000 0.810 135 L CB 1.802 43.772 42.059 -0.149 0.000 1.231 135 L HN -0.264 nan 8.230 nan 0.000 0.423 136 V N 3.167 123.128 119.914 0.077 0.000 2.394 136 V HA 0.240 4.360 4.120 0.000 0.000 0.282 136 V C 0.196 176.391 176.094 0.169 0.000 1.031 136 V CA -0.916 61.451 62.300 0.112 0.000 0.881 136 V CB 1.538 33.425 31.823 0.107 0.000 0.982 136 V HN 0.641 nan 8.190 nan 0.000 0.451 137 K N 5.143 125.640 120.400 0.162 0.000 2.383 137 K HA 0.334 4.654 4.320 0.000 0.000 0.286 137 K C -0.660 175.998 176.600 0.096 0.000 1.051 137 K CA -0.132 56.236 56.287 0.136 0.000 0.974 137 K CB 0.464 32.994 32.500 0.050 0.000 0.968 137 K HN 0.412 nan 8.250 nan 0.000 0.475 138 I N 6.259 126.890 120.570 0.101 0.000 2.328 138 I HA 0.219 4.389 4.170 0.000 0.000 0.287 138 I C -2.204 173.948 176.117 0.059 0.000 1.012 138 I CA -3.135 58.214 61.300 0.081 0.000 1.195 138 I CB 0.859 38.919 38.000 0.101 0.000 1.350 138 I HN 0.270 nan 8.210 nan 0.000 0.464 139 P HA 0.097 nan 4.420 nan 0.000 0.266 139 P C 0.460 177.781 177.300 0.036 0.000 1.195 139 P CA -0.178 62.936 63.100 0.024 0.000 0.768 139 P CB 0.761 32.465 31.700 0.006 0.000 0.838 140 K N 1.350 121.771 120.400 0.036 0.000 2.152 140 K HA -0.143 4.177 4.320 0.000 0.000 0.206 140 K C 1.834 178.458 176.600 0.040 0.000 1.048 140 K CA 1.911 58.225 56.287 0.045 0.000 0.933 140 K CB -0.893 31.630 32.500 0.038 0.000 0.721 140 K HN 0.528 nan 8.250 nan 0.000 0.447 141 S N 0.402 116.118 115.700 0.026 0.000 2.507 141 S HA -0.083 4.387 4.470 0.000 0.000 0.235 141 S C 1.380 175.992 174.600 0.021 0.000 0.988 141 S CA 0.890 59.103 58.200 0.021 0.000 0.944 141 S CB -0.677 62.530 63.200 0.011 0.000 0.762 141 S HN 0.488 nan 8.310 nan 0.000 0.526 142 I N -2.206 118.378 120.570 0.023 0.000 3.707 142 I HA 0.467 4.637 4.170 0.000 0.000 0.330 142 I C 1.298 177.432 176.117 0.028 0.000 1.572 142 I CA -0.473 60.838 61.300 0.018 0.000 1.104 142 I CB 0.133 38.133 38.000 -0.000 0.000 1.240 142 I HN 0.066 nan 8.210 nan 0.000 0.475 143 E N 2.708 122.938 120.200 0.050 0.000 2.097 143 E HA -0.305 4.046 4.350 0.000 0.000 0.196 143 E C 1.545 178.154 176.600 0.016 0.000 1.000 143 E CA 2.469 58.918 56.400 0.082 0.000 0.804 143 E CB 0.110 29.890 29.700 0.132 0.000 0.740 143 E HN 0.801 nan 8.360 nan 0.000 0.454 144 D N 0.822 121.216 120.400 -0.009 0.000 2.097 144 D HA -0.209 4.431 4.640 0.000 0.000 0.195 144 D C 2.039 178.267 176.300 -0.120 0.000 0.989 144 D CA 1.780 55.730 54.000 -0.083 0.000 0.827 144 D CB -0.663 40.122 40.800 -0.025 0.000 0.966 144 D HN 0.600 nan 8.370 nan 0.000 0.456 145 I N -3.569 116.972 120.570 -0.048 0.000 4.018 145 I HA 0.492 4.662 4.170 0.000 0.000 0.337 145 I C 1.944 178.050 176.117 -0.019 0.000 1.327 145 I CA -0.002 61.282 61.300 -0.027 0.000 1.100 145 I CB 0.208 38.224 38.000 0.028 0.000 1.025 145 I HN -0.031 nan 8.210 nan 0.000 0.396 146 G N 1.919 110.708 108.800 -0.018 0.000 2.462 146 G HA2 -0.248 3.713 3.960 0.000 0.000 0.220 146 G HA3 -0.248 3.713 3.960 0.000 0.000 0.220 146 G C 1.435 176.348 174.900 0.023 0.000 1.121 146 G CA 0.769 45.875 45.100 0.010 0.000 0.758 146 G HN 0.422 nan 8.290 nan 0.000 0.559 147 I N 0.534 121.106 120.570 0.004 0.000 2.423 147 I HA -0.083 4.087 4.170 0.000 0.000 0.254 147 I C 2.043 178.171 176.117 0.019 0.000 1.151 147 I CA 0.645 61.962 61.300 0.029 0.000 1.421 147 I CB 0.047 38.051 38.000 0.005 0.000 1.079 147 I HN 0.018 nan 8.210 nan 0.000 0.431 148 L N 0.211 121.436 121.223 0.003 0.000 2.551 148 L HA -0.013 4.327 4.340 0.000 0.000 0.228 148 L C 2.489 179.333 176.870 -0.043 0.000 1.153 148 L CA 1.389 56.229 54.840 0.001 0.000 0.851 148 L CB -1.954 40.126 42.059 0.034 0.000 0.959 148 L HN 0.341 nan 8.230 nan 0.000 0.451 149 A N -0.893 121.898 122.820 -0.049 0.000 2.015 149 A HA -0.207 4.113 4.320 0.000 0.000 0.219 149 A C 2.260 179.658 177.584 -0.311 0.000 1.163 149 A CA 1.114 53.081 52.037 -0.117 0.000 0.646 149 A CB -0.253 18.738 19.000 -0.015 0.000 0.806 149 A HN 0.393 nan 8.150 nan 0.000 0.448 150 Q N 0.032 119.693 119.800 -0.231 0.000 1.994 150 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 150 Q C -0.692 175.143 176.000 -0.274 0.000 0.976 150 Q CA 1.960 57.535 55.803 -0.380 0.000 0.828 150 Q CB -1.033 27.726 28.738 0.036 0.000 0.894 150 Q HN 0.474 nan 8.270 nan 0.000 0.432 151 P HA -0.144 nan 4.420 nan 0.000 0.217 151 P C 1.676 178.922 177.300 -0.089 0.000 1.150 151 P CA 0.860 63.949 63.100 -0.018 0.000 0.832 151 P CB -0.246 31.478 31.700 0.040 0.000 0.787 152 L N 0.069 121.214 121.223 -0.131 0.000 2.131 152 L HA -0.023 4.317 4.340 0.000 0.000 0.210 152 L C 2.386 179.140 176.870 -0.193 0.000 1.092 152 L CA 1.655 56.406 54.840 -0.148 0.000 0.759 152 L CB -1.585 40.410 42.059 -0.106 0.000 0.903 152 L HN -0.103 nan 8.230 nan 0.000 0.435 153 A N -0.716 121.933 122.820 -0.286 0.000 1.908 153 A HA -0.223 4.097 4.320 0.000 0.000 0.218 153 A C 1.967 179.478 177.584 -0.123 0.000 1.181 153 A CA 1.882 53.764 52.037 -0.259 0.000 0.627 153 A CB -0.752 17.803 19.000 -0.742 0.000 0.818 153 A HN 0.529 nan 8.150 nan 0.000 0.445 154 D N -0.031 120.313 120.400 -0.093 0.000 2.144 154 D HA -0.111 4.529 4.640 0.000 0.000 0.199 154 D C 1.810 178.116 176.300 0.010 0.000 0.984 154 D CA 1.190 55.213 54.000 0.039 0.000 0.834 154 D CB -0.298 40.633 40.800 0.217 0.000 0.955 154 D HN 0.557 nan 8.370 nan 0.000 0.465 155 I N 1.063 121.505 120.570 -0.213 0.000 2.406 155 I HA -0.150 4.020 4.170 0.000 0.000 0.249 155 I C 2.315 178.202 176.117 -0.384 0.000 1.122 155 I CA 0.674 61.613 61.300 -0.602 0.000 1.431 155 I CB -0.025 37.419 38.000 -0.928 0.000 1.087 155 I HN -0.132 nan 8.210 nan 0.000 0.424 156 E N 1.151 121.229 120.200 -0.204 0.000 2.051 156 E HA -0.260 4.090 4.350 0.000 0.000 0.192 156 E C 2.093 178.654 176.600 -0.066 0.000 0.991 156 E CA 1.017 57.391 56.400 -0.043 0.000 0.799 156 E CB -0.314 29.445 29.700 0.098 0.000 0.748 156 E HN 0.335 nan 8.360 nan 0.000 0.449 157 K N 1.117 121.339 120.400 -0.296 0.000 2.057 157 K HA -0.088 4.232 4.320 0.000 0.000 0.207 157 K C 2.184 178.712 176.600 -0.120 0.000 1.049 157 K CA 1.163 57.115 56.287 -0.558 0.000 0.931 157 K CB -0.080 31.962 32.500 -0.763 0.000 0.714 157 K HN -0.058 nan 8.250 nan 0.000 0.440 158 S N 1.356 117.046 115.700 -0.016 0.000 2.356 158 S HA -0.076 4.394 4.470 0.000 0.000 0.223 158 S C 2.091 176.794 174.600 0.170 0.000 1.032 158 S CA 1.374 59.668 58.200 0.155 0.000 1.005 158 S CB -0.207 63.207 63.200 0.357 0.000 0.867 158 S HN 0.298 nan 8.310 nan 0.000 0.449 159 I N 1.410 122.036 120.570 0.093 0.000 2.252 159 I HA -0.181 3.989 4.170 0.000 0.000 0.245 159 I C 2.711 178.910 176.117 0.137 0.000 1.102 159 I CA 1.268 62.628 61.300 0.100 0.000 1.385 159 I CB -0.456 37.479 38.000 -0.108 0.000 1.064 159 I HN 0.397 nan 8.210 nan 0.000 0.414 160 E N 1.404 121.676 120.200 0.119 0.000 2.070 160 E HA -0.331 4.019 4.350 0.000 0.000 0.197 160 E C 2.111 178.782 176.600 0.119 0.000 1.004 160 E CA 1.922 58.397 56.400 0.124 0.000 0.805 160 E CB -0.074 29.727 29.700 0.169 0.000 0.744 160 E HN 0.481 nan 8.360 nan 0.000 0.451 161 E N 0.058 120.336 120.200 0.130 0.000 2.106 161 E HA -0.175 4.175 4.350 0.000 0.000 0.192 161 E C 2.203 178.865 176.600 0.104 0.000 0.984 161 E CA 1.103 57.585 56.400 0.137 0.000 0.806 161 E CB -0.081 29.730 29.700 0.184 0.000 0.750 161 E HN 0.378 nan 8.360 nan 0.000 0.458 162 I N 0.815 121.461 120.570 0.127 0.000 2.179 162 I HA -0.300 3.870 4.170 0.000 0.000 0.242 162 I C 2.334 178.468 176.117 0.027 0.000 1.088 162 I CA 0.920 62.279 61.300 0.099 0.000 1.357 162 I CB -0.169 37.961 38.000 0.215 0.000 1.051 162 I HN 0.201 nan 8.210 nan 0.000 0.409 163 L N 0.191 121.470 121.223 0.094 0.000 2.083 163 L HA -0.225 4.115 4.340 0.000 0.000 0.209 163 L C 2.570 179.448 176.870 0.015 0.000 1.083 163 L CA 1.277 56.162 54.840 0.076 0.000 0.752 163 L CB -0.568 41.561 42.059 0.116 0.000 0.899 163 L HN 0.241 nan 8.230 nan 0.000 0.433 164 E N 0.291 120.506 120.200 0.025 0.000 2.077 164 E HA -0.169 4.181 4.350 0.000 0.000 0.193 164 E C 2.110 178.693 176.600 -0.029 0.000 0.989 164 E CA 1.299 57.705 56.400 0.009 0.000 0.800 164 E CB -0.139 29.577 29.700 0.027 0.000 0.746 164 E HN 0.171 nan 8.360 nan 0.000 0.452 165 V N 0.999 120.888 119.914 -0.042 0.000 2.407 165 V HA -0.216 3.904 4.120 0.000 0.000 0.248 165 V C 2.113 178.112 176.094 -0.159 0.000 1.055 165 V CA 1.778 64.033 62.300 -0.075 0.000 1.049 165 V CB -0.486 31.303 31.823 -0.056 0.000 0.662 165 V HN 0.340 nan 8.190 nan 0.000 0.455 166 Q N -0.226 119.415 119.800 -0.264 0.000 2.488 166 Q HA -0.096 4.244 4.340 0.000 0.000 0.211 166 Q C 2.059 177.920 176.000 -0.232 0.000 0.967 166 Q CA 0.645 56.166 55.803 -0.469 0.000 0.926 166 Q CB -0.293 27.799 28.738 -1.077 0.000 0.992 166 Q HN 0.619 nan 8.270 nan 0.000 0.506 167 K N 0.794 121.135 120.400 -0.099 0.000 2.360 167 K HA -0.146 4.174 4.320 0.000 0.000 0.201 167 K C 1.938 178.520 176.600 -0.030 0.000 1.046 167 K CA 0.848 57.120 56.287 -0.025 0.000 0.945 167 K CB -0.084 32.412 32.500 -0.006 0.000 0.750 167 K HN 0.251 nan 8.250 nan 0.000 0.464 168 R N 0.631 121.092 120.500 -0.065 0.000 2.193 168 R HA -0.056 4.285 4.340 0.000 0.000 0.229 168 R C 0.293 176.573 176.300 -0.033 0.000 1.110 168 R CA 0.765 56.836 56.100 -0.049 0.000 0.988 168 R CB -0.506 29.756 30.300 -0.064 0.000 0.871 168 R HN -0.120 nan 8.270 nan 0.000 0.458 169 V N 3.599 123.486 119.914 -0.044 0.000 2.408 169 V HA 0.105 4.225 4.120 0.000 0.000 0.267 169 V C -1.368 174.767 176.094 0.067 0.000 1.047 169 V CA -1.391 60.919 62.300 0.016 0.000 0.937 169 V CB 1.364 33.204 31.823 0.029 0.000 0.999 169 V HN 0.094 nan 8.190 nan 0.000 0.472 170 P HA -0.128 nan 4.420 nan 0.000 0.216 170 P C 0.163 177.514 177.300 0.085 0.000 1.157 170 P CA 1.242 64.378 63.100 0.061 0.000 0.880 170 P CB 0.151 31.880 31.700 0.048 0.000 0.791 171 V N -1.646 118.336 119.914 0.112 0.000 2.398 171 V HA 0.183 4.304 4.120 0.000 0.000 0.282 171 V C -0.498 175.722 176.094 0.210 0.000 1.014 171 V CA -0.547 61.829 62.300 0.127 0.000 0.838 171 V CB 1.450 33.319 31.823 0.076 0.000 1.018 171 V HN 0.094 nan 8.190 nan 0.000 0.432 172 W N 3.857 125.168 121.300 0.018 0.000 3.177 172 W HA 0.185 4.845 4.660 0.001 0.000 0.309 172 W C 1.475 178.009 176.519 0.025 0.000 1.224 172 W CA 0.376 57.734 57.345 0.022 0.000 1.718 172 W CB 0.418 29.895 29.460 0.029 0.000 1.078 172 W HN 0.642 nan 8.180 nan 0.000 0.618 173 T N -1.054 113.540 114.554 0.066 0.000 2.754 173 T HA 0.325 4.675 4.350 0.000 0.000 0.286 173 T C 0.577 175.224 174.700 -0.089 0.000 0.997 173 T CA -0.533 61.542 62.100 -0.042 0.000 0.982 173 T CB 0.851 69.730 68.868 0.019 0.000 1.027 173 T HN -0.104 nan 8.240 nan 0.000 0.529 174 c N 1.066 119.613 118.600 -0.087 0.000 2.484 174 c HA 0.423 4.993 4.570 0.000 0.000 0.409 174 c C 2.084 176.149 174.090 -0.041 0.000 1.434 174 c CA -0.008 56.272 56.329 -0.082 0.000 1.913 174 c CB 0.868 43.322 42.510 -0.093 0.000 2.028 174 c HN 1.063 nan 8.230 nan 0.000 0.516 175 D N 0.875 121.254 120.400 -0.036 0.000 2.265 175 D HA -0.161 4.479 4.640 0.000 0.000 0.208 175 D C 0.668 176.961 176.300 -0.012 0.000 0.977 175 D CA 1.514 55.502 54.000 -0.020 0.000 0.871 175 D CB -0.582 40.206 40.800 -0.019 0.000 0.925 175 D HN 0.752 nan 8.370 nan 0.000 0.485 176 D N -1.804 118.588 120.400 -0.013 0.000 2.402 176 D HA 0.224 4.864 4.640 0.000 0.000 0.216 176 D C 1.646 177.946 176.300 0.000 0.000 1.128 176 D CA 0.144 54.141 54.000 -0.004 0.000 0.833 176 D CB -0.144 40.654 40.800 -0.003 0.000 0.971 176 D HN 0.281 nan 8.370 nan 0.000 0.503 177 G N 0.233 109.031 108.800 -0.002 0.000 2.184 177 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 177 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 177 G C 0.595 175.500 174.900 0.008 0.000 0.975 177 G CA 0.979 46.083 45.100 0.006 0.000 0.642 177 G HN 0.822 nan 8.290 nan 0.000 0.536 178 T N -2.317 112.237 114.554 -0.001 0.000 2.892 178 T HA 0.723 5.074 4.350 0.000 0.000 0.280 178 T C 1.170 175.851 174.700 -0.032 0.000 1.004 178 T CA -0.340 61.762 62.100 0.003 0.000 0.950 178 T CB 1.363 70.239 68.868 0.015 0.000 1.309 178 T HN 0.353 nan 8.240 nan 0.000 0.592 179 L N 1.096 122.304 121.223 -0.025 0.000 2.818 179 L HA 0.299 4.639 4.340 0.000 0.000 0.243 179 L C 1.465 178.289 176.870 -0.077 0.000 1.185 179 L CA -0.316 54.463 54.840 -0.102 0.000 0.988 179 L CB -0.405 41.622 42.059 -0.054 0.000 1.292 179 L HN 0.537 nan 8.230 nan 0.000 0.519 180 N N 0.703 119.384 118.700 -0.031 0.000 2.272 180 N HA -0.187 4.553 4.740 0.000 0.000 0.185 180 N C 1.943 177.433 175.510 -0.032 0.000 1.014 180 N CA 1.598 54.644 53.050 -0.006 0.000 0.870 180 N CB -0.325 38.166 38.487 0.006 0.000 0.975 180 N HN 0.562 nan 8.380 nan 0.000 0.433 181 c N 0.220 118.773 118.600 -0.080 0.000 2.539 181 c HA 0.269 4.839 4.570 0.000 0.000 0.268 181 c C 0.780 174.789 174.090 -0.136 0.000 1.395 181 c CA -0.728 55.544 56.329 -0.095 0.000 1.757 181 c CB -0.526 41.917 42.510 -0.111 0.000 1.851 181 c HN 0.014 nan 8.230 nan 0.000 0.545 182 R N 2.426 122.810 120.500 -0.193 0.000 2.438 182 R HA 0.421 4.761 4.340 0.000 0.000 0.287 182 R C -0.423 175.830 176.300 -0.078 0.000 1.077 182 R CA 0.362 56.319 56.100 -0.239 0.000 1.034 182 R CB 0.460 30.480 30.300 -0.468 0.000 0.993 182 R HN 0.595 nan 8.270 nan 0.000 0.459 183 K N 1.561 121.937 120.400 -0.041 0.000 2.221 183 K HA 0.450 4.770 4.320 0.000 0.000 0.258 183 K C -0.681 176.038 176.600 0.199 0.000 0.944 183 K CA -0.752 55.599 56.287 0.107 0.000 0.823 183 K CB 2.196 34.608 32.500 -0.146 0.000 1.113 183 K HN 0.187 nan 8.250 nan 0.000 0.431 184 V N 3.628 123.685 119.914 0.238 0.000 2.495 184 V HA 0.328 4.448 4.120 0.000 0.000 0.298 184 V C -0.844 175.323 176.094 0.121 0.000 1.031 184 V CA -1.046 61.272 62.300 0.030 0.000 0.871 184 V CB 1.560 33.093 31.823 -0.483 0.000 0.988 184 V HN 0.544 nan 8.190 nan 0.000 0.432 185 L N 6.177 127.260 121.223 -0.233 0.000 2.280 185 L HA 0.612 4.952 4.340 0.000 0.000 0.287 185 L C -0.428 176.271 176.870 -0.285 0.000 1.023 185 L CA 0.087 54.630 54.840 -0.494 0.000 0.819 185 L CB 1.482 42.812 42.059 -1.215 0.000 1.212 185 L HN 0.466 nan 8.230 nan 0.000 0.420 186 V N 6.395 126.219 119.914 -0.151 0.000 2.333 186 V HA 0.337 4.457 4.120 0.000 0.000 0.274 186 V C -0.103 175.930 176.094 -0.102 0.000 1.028 186 V CA -0.650 61.570 62.300 -0.132 0.000 0.851 186 V CB 1.387 33.186 31.823 -0.040 0.000 1.000 186 V HN 0.502 nan 8.190 nan 0.000 0.456 187 V N 4.814 124.653 119.914 -0.125 0.000 2.348 187 V HA 0.834 4.955 4.120 0.000 0.000 0.270 187 V C 0.713 176.790 176.094 -0.028 0.000 1.037 187 V CA 0.374 62.638 62.300 -0.061 0.000 0.872 187 V CB 0.456 32.229 31.823 -0.083 0.000 1.002 187 V HN 1.250 nan 8.190 nan 0.000 0.464 188 G N 3.809 112.615 108.800 0.009 0.000 2.911 188 G HA2 0.008 3.969 3.960 0.000 0.000 0.686 188 G HA3 0.008 3.969 3.960 0.000 0.000 0.686 188 G C -0.087 174.838 174.900 0.042 0.000 1.136 188 G CA -0.243 44.877 45.100 0.033 0.000 0.764 188 G HN 1.295 nan 8.290 nan 0.000 0.626 189 T N -0.176 114.414 114.554 0.059 0.000 3.393 189 T HA 0.634 4.984 4.350 0.000 0.000 0.298 189 T C 1.306 176.027 174.700 0.035 0.000 1.004 189 T CA 0.988 63.125 62.100 0.062 0.000 0.956 189 T CB 0.550 69.484 68.868 0.110 0.000 1.182 189 T HN 1.834 nan 8.240 nan 0.000 0.497 190 G N 2.518 111.341 108.800 0.039 0.000 2.525 190 G HA2 0.423 4.383 3.960 0.000 0.000 0.276 190 G HA3 0.423 4.383 3.960 0.000 0.000 0.276 190 G C -1.052 173.866 174.900 0.030 0.000 1.388 190 G CA -1.142 43.975 45.100 0.028 0.000 1.050 190 G HN 0.111 nan 8.290 nan 0.000 0.520 191 P HA -0.122 nan 4.420 nan 0.000 0.216 191 P C 1.934 179.255 177.300 0.036 0.000 1.150 191 P CA 0.960 64.079 63.100 0.031 0.000 0.843 191 P CB 0.093 31.821 31.700 0.047 0.000 0.787 192 I N 0.091 120.703 120.570 0.070 0.000 2.163 192 I HA -0.116 4.054 4.170 0.000 0.000 0.240 192 I C 2.701 178.885 176.117 0.112 0.000 1.081 192 I CA 1.900 63.242 61.300 0.070 0.000 1.353 192 I CB -2.271 35.822 38.000 0.154 0.000 1.054 192 I HN 0.016 nan 8.210 nan 0.000 0.407 193 G N 0.619 109.482 108.800 0.104 0.000 2.440 193 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 193 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 193 G C 1.870 176.818 174.900 0.080 0.000 1.154 193 G CA 1.070 46.230 45.100 0.100 0.000 0.767 193 G HN 0.277 nan 8.290 nan 0.000 0.552 194 V N 0.852 120.780 119.914 0.024 0.000 2.343 194 V HA -0.122 3.998 4.120 0.000 0.000 0.247 194 V C 2.922 178.966 176.094 -0.083 0.000 1.051 194 V CA 1.520 63.796 62.300 -0.040 0.000 1.036 194 V CB -0.404 31.386 31.823 -0.056 0.000 0.654 194 V HN 0.348 nan 8.190 nan 0.000 0.451 195 L N -1.633 119.556 121.223 -0.057 0.000 2.093 195 L HA -0.145 4.195 4.340 0.000 0.000 0.208 195 L C 2.383 179.175 176.870 -0.130 0.000 1.085 195 L CA 1.628 56.413 54.840 -0.091 0.000 0.755 195 L CB -0.582 41.429 42.059 -0.080 0.000 0.904 195 L HN 0.230 nan 8.230 nan 0.000 0.435 196 F N 0.174 120.047 119.950 -0.130 0.000 2.126 196 F HA -0.265 4.262 4.527 0.000 0.000 0.299 196 F C 2.643 178.458 175.800 0.024 0.000 1.096 196 F CA 1.881 59.827 58.000 -0.090 0.000 1.255 196 F CB -0.477 38.496 39.000 -0.046 0.000 0.997 196 F HN 0.008 nan 8.300 nan 0.000 0.479 197 T N 0.533 115.190 114.554 0.173 0.000 2.737 197 T HA -0.173 4.177 4.350 0.000 0.000 0.265 197 T C 2.119 176.753 174.700 -0.110 0.000 1.038 197 T CA 1.261 63.400 62.100 0.065 0.000 1.144 197 T CB -0.565 68.290 68.868 -0.021 0.000 0.866 197 T HN 0.133 nan 8.240 nan 0.000 0.434 198 L N 0.282 121.318 121.223 -0.312 0.000 2.042 198 L HA -0.103 4.237 4.340 0.000 0.000 0.210 198 L C 2.404 179.050 176.870 -0.374 0.000 1.076 198 L CA 0.939 55.392 54.840 -0.645 0.000 0.749 198 L CB -0.423 40.915 42.059 -1.203 0.000 0.893 198 L HN 0.218 nan 8.230 nan 0.000 0.432 199 L N -1.458 119.656 121.223 -0.183 0.000 2.095 199 L HA -0.090 4.250 4.340 0.000 0.000 0.204 199 L C 2.215 178.882 176.870 -0.337 0.000 1.080 199 L CA 1.552 56.248 54.840 -0.240 0.000 0.759 199 L CB -0.556 41.304 42.059 -0.333 0.000 0.914 199 L HN -0.010 nan 8.230 nan 0.000 0.439 200 F N 0.201 120.115 119.950 -0.059 0.000 2.126 200 F HA -0.184 4.343 4.527 0.000 0.000 0.299 200 F C 2.545 178.376 175.800 0.051 0.000 1.096 200 F CA 1.273 59.320 58.000 0.078 0.000 1.255 200 F CB -0.505 38.583 39.000 0.147 0.000 0.997 200 F HN 0.059 nan 8.300 nan 0.000 0.479 201 R N -0.382 120.209 120.500 0.151 0.000 2.115 201 R HA -0.076 4.264 4.340 0.000 0.000 0.230 201 R C 2.089 178.479 176.300 0.150 0.000 1.111 201 R CA 1.544 57.697 56.100 0.089 0.000 0.976 201 R CB -1.641 28.611 30.300 -0.080 0.000 0.870 201 R HN 0.240 nan 8.270 nan 0.000 0.445 202 T N 0.791 115.406 114.554 0.101 0.000 2.720 202 T HA -0.140 4.210 4.350 0.000 0.000 0.268 202 T C 1.324 176.124 174.700 0.167 0.000 1.037 202 T CA 1.238 63.421 62.100 0.138 0.000 1.144 202 T CB -0.261 68.646 68.868 0.065 0.000 0.864 202 T HN 0.168 nan 8.240 nan 0.000 0.444 203 Y N 0.780 121.164 120.300 0.141 0.000 2.583 203 Y HA 0.282 4.832 4.550 0.000 0.000 0.293 203 Y C 2.151 178.143 175.900 0.154 0.000 1.157 203 Y CA -0.230 57.959 58.100 0.148 0.000 1.315 203 Y CB -0.727 37.833 38.460 0.167 0.000 1.021 203 Y HN 0.399 nan 8.280 nan 0.000 0.536 204 G N -0.706 108.268 108.800 0.291 0.000 2.176 204 G HA2 -0.255 3.705 3.960 0.000 0.000 0.232 204 G HA3 -0.255 3.705 3.960 0.000 0.000 0.232 204 G C -0.047 174.948 174.900 0.158 0.000 0.986 204 G CA -0.108 45.107 45.100 0.192 0.000 0.643 204 G HN 0.149 nan 8.290 nan 0.000 0.522 205 L N 1.485 122.838 121.223 0.216 0.000 2.452 205 L HA 0.432 4.772 4.340 0.000 0.000 0.267 205 L C 1.032 177.964 176.870 0.103 0.000 1.188 205 L CA 0.010 54.937 54.840 0.145 0.000 0.821 205 L CB 0.496 42.662 42.059 0.178 0.000 1.102 205 L HN 0.205 nan 8.230 nan 0.000 0.470 206 E N 0.869 121.117 120.200 0.081 0.000 2.360 206 E HA 0.298 4.649 4.350 0.000 0.000 0.269 206 E C -1.108 175.573 176.600 0.134 0.000 1.022 206 E CA -0.217 56.233 56.400 0.083 0.000 0.887 206 E CB 1.236 31.054 29.700 0.197 0.000 0.990 206 E HN 0.248 nan 8.360 nan 0.000 0.426 207 V N 4.037 123.953 119.914 0.004 0.000 2.604 207 V HA 0.322 4.442 4.120 0.000 0.000 0.305 207 V C -0.650 175.439 176.094 -0.009 0.000 1.043 207 V CA -0.930 61.424 62.300 0.090 0.000 0.888 207 V CB 1.761 33.604 31.823 0.033 0.000 0.995 207 V HN 0.641 nan 8.190 nan 0.000 0.429 208 W N 4.562 125.906 121.300 0.072 0.000 2.471 208 W HA 0.585 5.245 4.660 0.000 0.000 0.318 208 W C -0.431 176.058 176.519 -0.050 0.000 1.034 208 W CA -0.692 56.684 57.345 0.051 0.000 1.224 208 W CB 1.950 31.482 29.460 0.121 0.000 1.335 208 W HN 0.397 nan 8.180 nan 0.000 0.452 209 M N 2.964 122.628 119.600 0.107 0.000 2.277 209 M HA 0.570 5.050 4.480 0.000 0.000 0.350 209 M C 0.105 176.299 176.300 -0.176 0.000 1.180 209 M CA -0.158 55.149 55.300 0.012 0.000 1.103 209 M CB 1.433 34.093 32.600 0.100 0.000 1.577 209 M HN 0.348 nan 8.290 nan 0.000 0.459 210 A N 3.000 125.728 122.820 -0.153 0.000 2.393 210 A HA 0.850 5.170 4.320 0.000 0.000 0.306 210 A C -1.132 176.361 177.584 -0.152 0.000 1.050 210 A CA -0.641 51.268 52.037 -0.214 0.000 0.724 210 A CB 1.487 20.553 19.000 0.110 0.000 1.248 210 A HN 0.775 nan 8.150 nan 0.000 0.424 211 N N 0.012 118.581 118.700 -0.218 0.000 2.710 211 N HA 0.288 5.028 4.740 0.000 0.000 0.257 211 N C -1.062 174.419 175.510 -0.049 0.000 1.327 211 N CA -0.581 52.453 53.050 -0.028 0.000 0.861 211 N CB 1.714 40.268 38.487 0.111 0.000 1.532 211 N HN 0.575 nan 8.380 nan 0.000 0.499 212 R N 1.580 122.075 120.500 -0.009 0.000 4.680 212 R HA 0.267 4.607 4.340 0.000 0.000 0.222 212 R C -0.140 176.158 176.300 -0.003 0.000 1.803 212 R CA 0.037 56.114 56.100 -0.039 0.000 1.560 212 R CB -0.428 29.860 30.300 -0.020 0.000 1.412 212 R HN 0.533 nan 8.270 nan 0.000 0.815 213 R N -2.004 118.513 120.500 0.029 0.000 2.993 213 R HA 0.207 4.547 4.340 0.000 0.000 0.288 213 R C -1.351 175.023 176.300 0.123 0.000 0.982 213 R CA -1.125 55.008 56.100 0.055 0.000 0.832 213 R CB 0.474 30.816 30.300 0.069 0.000 1.340 213 R HN -0.157 nan 8.270 nan 0.000 0.516 214 E N 0.962 121.194 120.200 0.053 0.000 2.371 214 E HA 0.326 4.676 4.350 0.000 0.000 0.257 214 E C -2.126 174.394 176.600 -0.133 0.000 1.134 214 E CA -1.784 54.605 56.400 -0.018 0.000 0.919 214 E CB 0.510 30.178 29.700 -0.054 0.000 1.025 214 E HN 0.340 nan 8.360 nan 0.000 0.438 215 P HA 0.019 nan 4.420 nan 0.000 0.272 215 P C -0.057 177.124 177.300 -0.198 0.000 1.223 215 P CA -0.070 62.742 63.100 -0.480 0.000 0.784 215 P CB 0.289 31.545 31.700 -0.740 0.000 0.923 216 T N -2.170 112.310 114.554 -0.123 0.000 2.732 216 T HA 0.096 4.446 4.350 0.000 0.000 0.287 216 T C 1.204 175.849 174.700 -0.091 0.000 0.993 216 T CA -0.326 61.733 62.100 -0.068 0.000 0.966 216 T CB 0.458 69.287 68.868 -0.064 0.000 1.047 216 T HN 0.490 nan 8.240 nan 0.000 0.527 217 E N -0.502 119.661 120.200 -0.062 0.000 2.051 217 E HA -0.135 4.216 4.350 0.000 0.000 0.192 217 E C 2.062 178.621 176.600 -0.070 0.000 0.991 217 E CA 1.191 57.554 56.400 -0.061 0.000 0.799 217 E CB -0.236 29.441 29.700 -0.039 0.000 0.748 217 E HN 0.518 nan 8.360 nan 0.000 0.449 218 V N 1.241 121.114 119.914 -0.067 0.000 2.295 218 V HA -0.266 3.854 4.120 0.000 0.000 0.246 218 V C 2.105 178.147 176.094 -0.087 0.000 1.049 218 V CA 2.282 64.540 62.300 -0.070 0.000 1.024 218 V CB -0.590 31.194 31.823 -0.065 0.000 0.648 218 V HN 0.292 nan 8.190 nan 0.000 0.447 219 E N -0.282 119.862 120.200 -0.094 0.000 2.058 219 E HA -0.311 4.039 4.350 0.000 0.000 0.194 219 E C 2.271 178.791 176.600 -0.134 0.000 0.997 219 E CA 1.497 57.835 56.400 -0.103 0.000 0.801 219 E CB -0.225 29.414 29.700 -0.101 0.000 0.746 219 E HN 0.490 nan 8.360 nan 0.000 0.450 220 Q N 0.391 120.100 119.800 -0.152 0.000 2.135 220 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 220 Q C 1.990 177.924 176.000 -0.110 0.000 0.981 220 Q CA 2.050 57.765 55.803 -0.147 0.000 0.856 220 Q CB -0.402 28.255 28.738 -0.135 0.000 0.902 220 Q HN 0.195 nan 8.270 nan 0.000 0.425 221 T N -0.548 113.949 114.554 -0.095 0.000 2.737 221 T HA -0.098 4.253 4.350 0.000 0.000 0.265 221 T C 1.789 176.426 174.700 -0.106 0.000 1.038 221 T CA 1.361 63.411 62.100 -0.083 0.000 1.144 221 T CB -0.384 68.444 68.868 -0.067 0.000 0.866 221 T HN 0.101 nan 8.240 nan 0.000 0.434 222 V N 1.444 121.280 119.914 -0.131 0.000 2.287 222 V HA -0.169 3.951 4.120 0.000 0.000 0.248 222 V C 2.394 178.377 176.094 -0.185 0.000 1.053 222 V CA 1.503 63.690 62.300 -0.188 0.000 1.027 222 V CB -0.686 31.024 31.823 -0.188 0.000 0.646 222 V HN 0.458 nan 8.190 nan 0.000 0.447 223 I N -0.069 120.419 120.570 -0.136 0.000 2.091 223 I HA -0.335 3.835 4.170 0.000 0.000 0.239 223 I C 2.587 178.633 176.117 -0.118 0.000 1.061 223 I CA 2.136 63.365 61.300 -0.118 0.000 1.317 223 I CB -0.415 37.528 38.000 -0.095 0.000 1.031 223 I HN 0.393 nan 8.210 nan 0.000 0.401 224 E N 0.141 120.282 120.200 -0.098 0.000 2.028 224 E HA -0.258 4.092 4.350 0.000 0.000 0.191 224 E C 2.161 178.723 176.600 -0.063 0.000 0.988 224 E CA 1.217 57.573 56.400 -0.073 0.000 0.799 224 E CB -0.152 29.514 29.700 -0.058 0.000 0.755 224 E HN 0.441 nan 8.360 nan 0.000 0.447 225 E N 0.058 120.217 120.200 -0.068 0.000 2.110 225 E HA -0.152 4.198 4.350 0.000 0.000 0.193 225 E C 1.883 178.472 176.600 -0.018 0.000 0.988 225 E CA 1.655 58.043 56.400 -0.021 0.000 0.804 225 E CB 0.135 29.831 29.700 -0.007 0.000 0.745 225 E HN 0.309 nan 8.360 nan 0.000 0.458 226 T N -2.088 112.347 114.554 -0.198 0.000 3.107 226 T HA 0.106 4.456 4.350 0.000 0.000 0.249 226 T C 0.357 174.975 174.700 -0.137 0.000 1.096 226 T CA -0.073 61.839 62.100 -0.313 0.000 1.012 226 T CB -0.017 68.457 68.868 -0.656 0.000 0.977 226 T HN 0.076 nan 8.240 nan 0.000 0.527 227 K N 1.503 121.840 120.400 -0.105 0.000 3.244 227 K HA -0.119 4.201 4.320 0.000 0.000 0.270 227 K C -0.671 175.832 176.600 -0.161 0.000 1.016 227 K CA 0.438 56.664 56.287 -0.101 0.000 0.754 227 K CB -2.378 30.089 32.500 -0.054 0.000 1.326 227 K HN 0.455 nan 8.250 nan 0.000 0.465 228 T N 1.127 115.568 114.554 -0.188 0.000 2.902 228 T HA 0.292 4.642 4.350 0.000 0.000 0.283 228 T C 0.317 174.856 174.700 -0.268 0.000 1.009 228 T CA -0.854 61.104 62.100 -0.236 0.000 1.051 228 T CB 0.970 69.730 68.868 -0.180 0.000 0.999 228 T HN 0.176 nan 8.240 nan 0.000 0.474 229 N N 1.134 119.548 118.700 -0.476 0.000 2.495 229 N HA 0.355 5.095 4.740 0.000 0.000 0.280 229 N C -1.297 174.130 175.510 -0.138 0.000 1.168 229 N CA -0.348 52.404 53.050 -0.496 0.000 0.978 229 N CB 1.536 39.193 38.487 -1.384 0.000 1.191 229 N HN 0.606 nan 8.380 nan 0.000 0.497 230 Y N 0.760 121.027 120.300 -0.054 0.000 2.457 230 Y HA 0.348 4.898 4.550 0.000 0.000 0.343 230 Y C -1.646 174.403 175.900 0.248 0.000 0.994 230 Y CA -0.989 57.164 58.100 0.088 0.000 1.031 230 Y CB 1.258 39.727 38.460 0.014 0.000 1.246 230 Y HN 0.497 nan 8.280 nan 0.000 0.449 231 Y N 6.428 126.498 120.300 -0.383 0.000 2.361 231 Y HA 0.399 4.949 4.550 0.000 0.000 0.337 231 Y C -1.044 174.613 175.900 -0.404 0.000 0.965 231 Y CA -1.157 56.828 58.100 -0.190 0.000 1.091 231 Y CB 1.041 39.482 38.460 -0.031 0.000 1.182 231 Y HN 0.708 nan 8.280 nan 0.000 0.450 232 N N 3.214 121.507 118.700 -0.678 0.000 2.402 232 N HA 0.019 4.759 4.740 0.000 0.000 0.252 232 N C 0.063 174.997 175.510 -0.959 0.000 1.118 232 N CA 0.483 53.208 53.050 -0.542 0.000 0.945 232 N CB 0.911 39.264 38.487 -0.224 0.000 1.147 232 N HN 0.693 nan 8.380 nan 0.000 0.495 233 S N 1.306 116.605 115.700 -0.668 0.000 2.660 233 S HA 0.055 4.525 4.470 0.000 0.000 0.227 233 S C 1.401 175.779 174.600 -0.370 0.000 0.948 233 S CA -0.388 57.413 58.200 -0.664 0.000 0.948 233 S CB -0.011 62.808 63.200 -0.635 0.000 0.779 233 S HN 0.382 nan 8.310 nan 0.000 0.487 234 S N 3.054 118.590 115.700 -0.274 0.000 2.383 234 S HA -0.014 4.457 4.470 0.000 0.000 0.229 234 S C 1.244 175.779 174.600 -0.109 0.000 1.030 234 S CA 1.032 59.146 58.200 -0.144 0.000 1.002 234 S CB -0.277 62.856 63.200 -0.111 0.000 0.829 234 S HN 0.637 nan 8.310 nan 0.000 0.467 235 N N 0.788 119.409 118.700 -0.132 0.000 2.328 235 N HA 0.329 5.069 4.740 0.000 0.000 0.247 235 N C 0.531 176.017 175.510 -0.039 0.000 1.165 235 N CA 0.515 53.525 53.050 -0.067 0.000 0.873 235 N CB 0.897 39.353 38.487 -0.052 0.000 1.125 235 N HN 0.426 nan 8.380 nan 0.000 0.513 236 G N 0.467 109.225 108.800 -0.070 0.000 2.660 236 G HA2 -0.275 3.685 3.960 0.000 0.000 0.247 236 G HA3 -0.275 3.685 3.960 0.000 0.000 0.247 236 G C -0.382 174.508 174.900 -0.018 0.000 1.328 236 G CA -0.600 44.510 45.100 0.015 0.000 0.884 236 G HN 0.292 nan 8.290 nan 0.000 0.531 237 Y N 0.220 120.592 120.300 0.120 0.000 2.467 237 Y HA 0.214 4.765 4.550 0.000 0.000 0.250 237 Y C 2.245 178.142 175.900 -0.005 0.000 1.155 237 Y CA 0.530 58.679 58.100 0.082 0.000 1.249 237 Y CB 0.532 38.975 38.460 -0.027 0.000 1.146 237 Y HN 0.476 nan 8.280 nan 0.000 0.524 238 D N 0.762 121.243 120.400 0.133 0.000 2.123 238 D HA -0.175 4.466 4.640 0.000 0.000 0.196 238 D C 1.766 178.087 176.300 0.036 0.000 0.992 238 D CA 1.428 55.468 54.000 0.067 0.000 0.833 238 D CB 0.076 40.908 40.800 0.054 0.000 0.954 238 D HN 0.278 nan 8.370 nan 0.000 0.455 239 K N -0.157 120.290 120.400 0.079 0.000 2.148 239 K HA -0.089 4.232 4.320 0.000 0.000 0.204 239 K C 2.016 178.600 176.600 -0.027 0.000 1.050 239 K CA 0.239 56.574 56.287 0.079 0.000 0.942 239 K CB -0.117 32.494 32.500 0.184 0.000 0.724 239 K HN 0.076 nan 8.250 nan 0.000 0.446 240 L N 1.932 122.994 121.223 -0.269 0.000 2.027 240 L HA -0.147 4.193 4.340 0.000 0.000 0.206 240 L C 2.265 178.990 176.870 -0.240 0.000 1.074 240 L CA 1.808 56.336 54.840 -0.519 0.000 0.745 240 L CB -0.375 41.015 42.059 -1.116 0.000 0.898 240 L HN -0.020 nan 8.230 nan 0.000 0.433 241 K N -0.708 119.610 120.400 -0.137 0.000 2.032 241 K HA -0.216 4.104 4.320 0.000 0.000 0.209 241 K C 1.693 178.233 176.600 -0.100 0.000 1.048 241 K CA 1.975 58.207 56.287 -0.092 0.000 0.927 241 K CB -0.152 32.323 32.500 -0.042 0.000 0.712 241 K HN 0.381 nan 8.250 nan 0.000 0.441 242 D N -0.386 119.973 120.400 -0.069 0.000 2.178 242 D HA -0.107 4.533 4.640 0.000 0.000 0.202 242 D C 1.896 178.160 176.300 -0.060 0.000 0.974 242 D CA 0.869 54.837 54.000 -0.052 0.000 0.841 242 D CB -0.060 40.727 40.800 -0.023 0.000 0.953 242 D HN 0.161 nan 8.370 nan 0.000 0.478 243 S N -0.154 115.505 115.700 -0.068 0.000 2.341 243 S HA -0.075 4.395 4.470 0.000 0.000 0.216 243 S C 1.947 176.488 174.600 -0.099 0.000 1.034 243 S CA 1.334 59.503 58.200 -0.051 0.000 0.964 243 S CB -0.041 63.156 63.200 -0.006 0.000 0.882 243 S HN 0.136 nan 8.310 nan 0.000 0.469 244 V N -1.829 117.969 119.914 -0.193 0.000 3.431 244 V HA 0.605 4.725 4.120 0.000 0.000 0.253 244 V C 1.301 177.146 176.094 -0.414 0.000 1.184 244 V CA 0.686 62.788 62.300 -0.329 0.000 1.104 244 V CB -0.918 30.550 31.823 -0.591 0.000 0.799 244 V HN 0.809 nan 8.190 nan 0.000 0.462 245 G N 1.059 109.662 108.800 -0.327 0.000 2.527 245 G HA2 -0.174 3.786 3.960 0.000 0.000 0.227 245 G HA3 -0.174 3.786 3.960 0.000 0.000 0.227 245 G C -0.348 174.329 174.900 -0.372 0.000 1.291 245 G CA 0.068 44.993 45.100 -0.292 0.000 0.904 245 G HN 0.659 nan 8.290 nan 0.000 0.577 246 K N -0.772 119.429 120.400 -0.332 0.000 2.132 246 K HA 0.707 5.027 4.320 0.000 0.000 0.241 246 K C -0.874 175.456 176.600 -0.451 0.000 1.000 246 K CA -0.420 55.728 56.287 -0.232 0.000 0.911 246 K CB 1.020 33.462 32.500 -0.096 0.000 1.093 246 K HN 0.275 nan 8.250 nan 0.000 0.460 247 F N 0.284 120.129 119.950 -0.175 0.000 2.522 247 F HA 0.182 4.709 4.527 0.000 0.000 0.324 247 F C 1.182 176.944 175.800 -0.064 0.000 1.077 247 F CA -0.543 57.363 58.000 -0.156 0.000 0.944 247 F CB 1.653 40.542 39.000 -0.185 0.000 1.175 247 F HN 0.547 nan 8.300 nan 0.000 0.468 248 D N 0.919 121.400 120.400 0.135 0.000 2.234 248 D HA 0.032 4.672 4.640 0.000 0.000 0.205 248 D C -0.046 176.415 176.300 0.268 0.000 0.962 248 D CA 1.337 55.472 54.000 0.225 0.000 0.855 248 D CB 0.661 41.588 40.800 0.212 0.000 0.951 248 D HN 0.036 nan 8.370 nan 0.000 0.500 249 V N 1.522 121.541 119.914 0.175 0.000 2.760 249 V HA 0.384 4.504 4.120 0.000 0.000 0.309 249 V C -0.438 175.637 176.094 -0.031 0.000 1.077 249 V CA -0.718 61.629 62.300 0.078 0.000 0.910 249 V CB 2.852 34.693 31.823 0.029 0.000 1.008 249 V HN -0.096 nan 8.190 nan 0.000 0.424 250 I N 5.108 125.632 120.570 -0.077 0.000 2.466 250 I HA 0.511 4.681 4.170 0.000 0.000 0.289 250 I C -1.137 174.874 176.117 -0.178 0.000 1.026 250 I CA -0.633 60.559 61.300 -0.179 0.000 1.078 250 I CB 2.130 40.007 38.000 -0.207 0.000 1.249 250 I HN 0.329 nan 8.210 nan 0.000 0.429 251 I N 4.452 124.873 120.570 -0.247 0.000 2.362 251 I HA 0.216 4.387 4.170 0.000 0.000 0.289 251 I C -0.336 175.618 176.117 -0.271 0.000 0.994 251 I CA -0.386 60.719 61.300 -0.324 0.000 1.158 251 I CB 1.424 39.046 38.000 -0.630 0.000 1.315 251 I HN 0.524 nan 8.210 nan 0.000 0.451 252 D N 5.999 126.286 120.400 -0.187 0.000 2.339 252 D HA 0.457 5.097 4.640 0.000 0.000 0.241 252 D C 0.248 176.501 176.300 -0.079 0.000 1.183 252 D CA -0.113 53.816 54.000 -0.118 0.000 0.859 252 D CB 1.159 41.914 40.800 -0.075 0.000 1.067 252 D HN 0.630 nan 8.370 nan 0.000 0.484 253 A N 3.271 126.051 122.820 -0.066 0.000 2.643 253 A HA 0.354 4.674 4.320 0.000 0.000 0.295 253 A C 0.057 177.673 177.584 0.053 0.000 1.065 253 A CA -0.383 51.663 52.037 0.016 0.000 0.986 253 A CB -0.086 18.890 19.000 -0.039 0.000 1.212 253 A HN 0.483 nan 8.150 nan 0.000 0.516 254 T N -3.187 111.391 114.554 0.040 0.000 2.949 254 T HA 0.503 4.853 4.350 0.000 0.000 0.300 254 T C 0.642 175.372 174.700 0.049 0.000 0.988 254 T CA 0.209 62.339 62.100 0.051 0.000 0.993 254 T CB 1.231 70.122 68.868 0.038 0.000 0.984 254 T HN 0.508 nan 8.240 nan 0.000 0.442 255 G N 1.630 110.471 108.800 0.069 0.000 3.318 255 G HA2 0.452 4.412 3.960 0.000 0.000 0.230 255 G HA3 0.452 4.412 3.960 0.000 0.000 0.230 255 G C 0.560 175.507 174.900 0.078 0.000 1.317 255 G CA 0.113 45.267 45.100 0.088 0.000 1.197 255 G HN 1.133 nan 8.290 nan 0.000 0.514 256 A N -0.544 122.312 122.820 0.059 0.000 3.791 256 A HA 0.587 4.907 4.320 0.000 0.000 0.159 256 A C 0.060 177.671 177.584 0.044 0.000 1.359 256 A CA -0.509 51.559 52.037 0.052 0.000 0.899 256 A CB 0.286 19.315 19.000 0.049 0.000 1.642 256 A HN 0.193 nan 8.150 nan 0.000 0.612 257 D N 0.183 120.605 120.400 0.037 0.000 2.389 257 D HA 0.181 4.822 4.640 0.000 0.000 0.247 257 D C 1.528 177.842 176.300 0.024 0.000 1.128 257 D CA 0.482 54.500 54.000 0.030 0.000 0.884 257 D CB 1.406 42.222 40.800 0.028 0.000 1.194 257 D HN 0.364 nan 8.370 nan 0.000 0.441 258 V N 1.930 121.857 119.914 0.021 0.000 3.026 258 V HA -0.189 3.932 4.120 0.000 0.000 0.265 258 V C 1.474 177.570 176.094 0.004 0.000 1.121 258 V CA 1.292 63.600 62.300 0.012 0.000 1.142 258 V CB -0.872 30.959 31.823 0.013 0.000 0.730 258 V HN 0.420 nan 8.190 nan 0.000 0.503 259 N N 0.393 119.099 118.700 0.009 0.000 2.520 259 N HA -0.033 4.707 4.740 0.000 0.000 0.185 259 N C 1.492 177.004 175.510 0.003 0.000 1.068 259 N CA 1.160 54.214 53.050 0.007 0.000 0.911 259 N CB -0.403 38.093 38.487 0.014 0.000 0.961 259 N HN 0.570 nan 8.380 nan 0.000 0.446 260 I N 0.812 121.385 120.570 0.006 0.000 2.264 260 I HA -0.238 3.933 4.170 0.000 0.000 0.248 260 I C 1.448 177.530 176.117 -0.058 0.000 1.111 260 I CA 1.294 62.593 61.300 -0.003 0.000 1.382 260 I CB -0.079 37.924 38.000 0.006 0.000 1.060 260 I HN 0.177 nan 8.210 nan 0.000 0.418 261 L N -0.138 121.053 121.223 -0.053 0.000 2.046 261 L HA -0.100 4.240 4.340 0.000 0.000 0.208 261 L C 2.598 179.420 176.870 -0.081 0.000 1.077 261 L CA 1.339 56.133 54.840 -0.077 0.000 0.747 261 L CB -1.644 40.384 42.059 -0.051 0.000 0.896 261 L HN 0.395 nan 8.230 nan 0.000 0.432 262 G N 0.167 108.937 108.800 -0.051 0.000 2.450 262 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 262 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 262 G C 1.309 176.175 174.900 -0.057 0.000 1.130 262 G CA 1.134 46.208 45.100 -0.043 0.000 0.760 262 G HN 0.499 nan 8.290 nan 0.000 0.557 263 N N -0.141 118.522 118.700 -0.063 0.000 2.216 263 N HA -0.036 4.704 4.740 0.000 0.000 0.183 263 N C 2.184 177.544 175.510 -0.250 0.000 1.017 263 N CA 1.281 54.290 53.050 -0.068 0.000 0.861 263 N CB 0.047 38.559 38.487 0.042 0.000 0.986 263 N HN 0.361 nan 8.380 nan 0.000 0.428 264 V N -1.857 117.855 119.914 -0.338 0.000 3.307 264 V HA 0.186 4.307 4.120 0.000 0.000 0.253 264 V C 1.747 177.677 176.094 -0.275 0.000 1.149 264 V CA 0.385 62.399 62.300 -0.477 0.000 1.112 264 V CB -0.504 30.971 31.823 -0.579 0.000 0.777 264 V HN 0.152 nan 8.190 nan 0.000 0.464 265 I N 1.152 121.615 120.570 -0.177 0.000 2.194 265 I HA -0.121 4.049 4.170 0.000 0.000 0.246 265 I C -0.168 175.893 176.117 -0.093 0.000 1.093 265 I CA 1.849 63.080 61.300 -0.114 0.000 1.355 265 I CB -1.253 36.699 38.000 -0.080 0.000 1.046 265 I HN 0.369 nan 8.210 nan 0.000 0.413 266 P HA -0.118 nan 4.420 nan 0.000 0.228 266 P C 1.231 178.495 177.300 -0.061 0.000 1.151 266 P CA 1.107 64.166 63.100 -0.067 0.000 0.770 266 P CB 0.072 31.738 31.700 -0.056 0.000 0.786 267 L N -2.408 118.765 121.223 -0.082 0.000 2.640 267 L HA 0.165 4.505 4.340 0.000 0.000 0.230 267 L C 0.673 177.561 176.870 0.029 0.000 1.123 267 L CA -0.067 54.756 54.840 -0.029 0.000 0.900 267 L CB -0.348 41.669 42.059 -0.068 0.000 1.146 267 L HN -0.041 nan 8.230 nan 0.000 0.484 268 L N 0.195 121.409 121.223 -0.015 0.000 2.367 268 L HA 0.513 4.853 4.340 0.000 0.000 0.275 268 L C 0.899 177.778 176.870 0.016 0.000 1.129 268 L CA 0.129 54.976 54.840 0.012 0.000 0.839 268 L CB 0.596 42.646 42.059 -0.015 0.000 1.133 268 L HN 0.079 nan 8.230 nan 0.000 0.453 269 G N 4.499 113.319 108.800 0.034 0.000 2.522 269 G HA2 0.364 4.324 3.960 0.000 0.000 0.304 269 G HA3 0.364 4.324 3.960 0.000 0.000 0.304 269 G C -0.446 174.477 174.900 0.040 0.000 1.210 269 G CA -0.910 44.200 45.100 0.016 0.000 0.960 269 G HN 0.670 nan 8.290 nan 0.000 0.497 270 R N 0.523 121.044 120.500 0.034 0.000 2.640 270 R HA -0.014 4.326 4.340 0.000 0.000 0.270 270 R C 0.211 176.566 176.300 0.091 0.000 1.024 270 R CA 0.380 56.511 56.100 0.051 0.000 1.085 270 R CB 0.120 30.446 30.300 0.043 0.000 0.963 270 R HN 0.647 nan 8.270 nan 0.000 0.426 271 N N -1.174 117.569 118.700 0.073 0.000 2.815 271 N HA -0.156 4.584 4.740 0.000 0.000 0.247 271 N C 0.307 175.851 175.510 0.057 0.000 1.030 271 N CA 1.474 54.564 53.050 0.067 0.000 0.881 271 N CB -1.435 37.128 38.487 0.126 0.000 1.134 271 N HN 0.841 nan 8.380 nan 0.000 0.582 272 G N -0.395 108.452 108.800 0.079 0.000 2.651 272 G HA2 0.505 4.465 3.960 0.000 0.000 0.260 272 G HA3 0.505 4.465 3.960 0.000 0.000 0.260 272 G C -0.182 174.725 174.900 0.013 0.000 1.216 272 G CA -0.150 45.005 45.100 0.092 0.000 0.913 272 G HN 0.102 nan 8.290 nan 0.000 0.535 273 V N 0.732 120.658 119.914 0.021 0.000 2.531 273 V HA 0.330 4.450 4.120 0.000 0.000 0.301 273 V C -0.579 175.515 176.094 -0.001 0.000 1.034 273 V CA -0.696 61.597 62.300 -0.011 0.000 0.865 273 V CB 1.481 33.287 31.823 -0.028 0.000 0.995 273 V HN 0.661 nan 8.190 nan 0.000 0.424 274 L N 4.982 126.195 121.223 -0.017 0.000 2.257 274 L HA 0.835 5.175 4.340 0.000 0.000 0.290 274 L C 0.522 177.378 176.870 -0.022 0.000 1.044 274 L CA 0.255 55.073 54.840 -0.036 0.000 0.810 274 L CB 0.971 43.001 42.059 -0.048 0.000 1.193 274 L HN 0.692 nan 8.230 nan 0.000 0.425 275 G N 6.569 115.353 108.800 -0.028 0.000 2.377 275 G HA2 0.493 4.453 3.960 0.000 0.000 0.316 275 G HA3 0.493 4.453 3.960 0.000 0.000 0.316 275 G C -0.758 174.133 174.900 -0.015 0.000 1.115 275 G CA -0.595 44.508 45.100 0.004 0.000 0.952 275 G HN 0.618 nan 8.290 nan 0.000 0.441 276 L N 3.254 124.480 121.223 0.006 0.000 2.268 276 L HA 0.352 4.692 4.340 0.000 0.000 0.289 276 L C 0.517 177.388 176.870 0.003 0.000 1.064 276 L CA -0.534 54.299 54.840 -0.011 0.000 0.824 276 L CB 0.866 42.911 42.059 -0.023 0.000 1.202 276 L HN 0.681 nan 8.230 nan 0.000 0.433 277 F N 1.431 121.278 119.950 -0.171 0.000 2.619 277 F HA 0.391 4.918 4.527 0.000 0.000 0.281 277 F C 1.636 177.194 175.800 -0.403 0.000 1.065 277 F CA -0.161 57.716 58.000 -0.205 0.000 1.304 277 F CB 0.498 39.480 39.000 -0.031 0.000 1.059 277 F HN 0.421 nan 8.300 nan 0.000 0.648 278 G N 0.776 109.542 108.800 -0.056 0.000 2.544 278 G HA2 0.163 4.123 3.960 0.000 0.000 0.242 278 G HA3 0.163 4.123 3.960 0.000 0.000 0.242 278 G C -1.131 173.577 174.900 -0.319 0.000 1.247 278 G CA -0.390 44.618 45.100 -0.153 0.000 0.840 278 G HN 0.216 nan 8.290 nan 0.000 0.578 279 F N 1.443 121.396 119.950 0.005 0.000 2.303 279 F HA 0.247 4.775 4.527 0.000 0.000 0.368 279 F C 1.080 176.881 175.800 0.003 0.000 1.105 279 F CA -0.616 57.373 58.000 -0.018 0.000 1.153 279 F CB 0.990 39.969 39.000 -0.036 0.000 1.362 279 F HN 0.232 nan 8.300 nan 0.000 0.511 280 S N 0.938 116.731 115.700 0.156 0.000 2.560 280 S HA 0.072 4.542 4.470 0.000 0.000 0.284 280 S C 1.134 175.789 174.600 0.092 0.000 1.327 280 S CA -0.048 58.210 58.200 0.097 0.000 1.055 280 S CB 0.895 64.131 63.200 0.060 0.000 0.868 280 S HN 0.778 nan 8.310 nan 0.000 0.506 281 T N -2.053 112.542 114.554 0.068 0.000 3.003 281 T HA 0.322 4.672 4.350 0.000 0.000 0.261 281 T C 0.340 175.061 174.700 0.036 0.000 1.003 281 T CA 0.086 62.217 62.100 0.053 0.000 0.917 281 T CB 0.023 68.924 68.868 0.056 0.000 1.084 281 T HN 0.649 nan 8.240 nan 0.000 0.522 282 S N -0.507 115.213 115.700 0.035 0.000 2.588 282 S HA 0.739 5.209 4.470 0.000 0.000 0.269 282 S C -0.118 174.497 174.600 0.024 0.000 1.157 282 S CA -0.226 57.990 58.200 0.026 0.000 0.824 282 S CB 1.414 64.629 63.200 0.025 0.000 1.126 282 S HN 1.594 nan 8.310 nan 0.000 0.464 283 G N 0.257 109.068 108.800 0.019 0.000 2.663 283 G HA2 0.339 4.299 3.960 0.000 0.000 0.686 283 G HA3 0.339 4.299 3.960 0.000 0.000 0.686 283 G C -0.523 174.386 174.900 0.015 0.000 1.288 283 G CA -0.270 44.840 45.100 0.017 0.000 0.836 283 G HN 1.867 nan 8.290 nan 0.000 0.584 284 S N -1.377 114.331 115.700 0.013 0.000 2.614 284 S HA 0.649 5.119 4.470 0.000 0.000 0.288 284 S C -0.639 173.967 174.600 0.010 0.000 1.137 284 S CA 0.137 58.343 58.200 0.011 0.000 0.992 284 S CB 1.687 64.893 63.200 0.010 0.000 1.026 284 S HN 2.023 nan 8.310 nan 0.000 0.486 285 V N 7.338 127.257 119.914 0.008 0.000 2.370 285 V HA 0.724 4.844 4.120 0.000 0.000 0.283 285 V C -2.253 173.844 176.094 0.005 0.000 1.023 285 V CA -1.857 60.446 62.300 0.004 0.000 0.857 285 V CB 1.367 33.189 31.823 -0.001 0.000 0.985 285 V HN 0.864 nan 8.190 nan 0.000 0.443 286 P HA 0.433 nan 4.420 nan 0.000 0.285 286 P C -1.301 176.001 177.300 0.003 0.000 1.259 286 P CA -0.338 62.767 63.100 0.009 0.000 0.794 286 P CB 1.152 32.859 31.700 0.012 0.000 0.940 287 L N 3.470 124.698 121.223 0.008 0.000 2.319 287 L HA 0.318 4.658 4.340 0.000 0.000 0.281 287 L C 0.709 177.590 176.870 0.018 0.000 1.005 287 L CA -0.863 53.979 54.840 0.003 0.000 0.828 287 L CB 1.507 43.567 42.059 0.002 0.000 1.227 287 L HN 0.475 nan 8.230 nan 0.000 0.415 288 D N 2.061 122.461 120.400 -0.000 0.000 2.387 288 D HA -0.009 4.631 4.640 0.000 0.000 0.251 288 D C 0.946 177.253 176.300 0.011 0.000 1.141 288 D CA -0.368 53.646 54.000 0.023 0.000 0.987 288 D CB 0.883 41.666 40.800 -0.028 0.000 1.116 288 D HN 0.545 nan 8.370 nan 0.000 0.491 289 Y N -0.242 120.062 120.300 0.006 0.000 2.224 289 Y HA -0.057 4.493 4.550 0.000 0.000 0.289 289 Y C 2.087 177.996 175.900 0.016 0.000 1.146 289 Y CA 1.090 59.196 58.100 0.009 0.000 1.182 289 Y CB -0.453 38.013 38.460 0.010 0.000 0.983 289 Y HN 0.205 nan 8.280 nan 0.000 0.524 290 K N 0.380 120.331 120.400 -0.748 0.000 2.063 290 K HA -0.120 4.200 4.320 0.000 0.000 0.208 290 K C 2.091 178.584 176.600 -0.178 0.000 1.048 290 K CA 2.075 58.083 56.287 -0.465 0.000 0.928 290 K CB -0.406 31.780 32.500 -0.525 0.000 0.713 290 K HN 0.359 nan 8.250 nan 0.000 0.442 291 T N 1.790 116.256 114.554 -0.148 0.000 2.674 291 T HA -0.110 4.240 4.350 0.000 0.000 0.265 291 T C 1.881 176.563 174.700 -0.029 0.000 1.039 291 T CA 1.159 63.216 62.100 -0.072 0.000 1.150 291 T CB -0.217 68.614 68.868 -0.063 0.000 0.864 291 T HN 0.079 nan 8.240 nan 0.000 0.427 292 L N 0.662 121.878 121.223 -0.012 0.000 2.017 292 L HA -0.122 4.218 4.340 0.000 0.000 0.208 292 L C 2.996 179.882 176.870 0.027 0.000 1.073 292 L CA 1.361 56.210 54.840 0.014 0.000 0.745 292 L CB -0.567 41.512 42.059 0.033 0.000 0.894 292 L HN 0.271 nan 8.230 nan 0.000 0.432 293 Q N -0.426 119.405 119.800 0.052 0.000 2.112 293 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 293 Q C 2.265 178.341 176.000 0.126 0.000 0.987 293 Q CA 1.746 57.602 55.803 0.088 0.000 0.858 293 Q CB -0.121 28.705 28.738 0.146 0.000 0.905 293 Q HN 0.411 nan 8.270 nan 0.000 0.420 294 E N 0.542 120.799 120.200 0.095 0.000 2.106 294 E HA -0.153 4.197 4.350 0.000 0.000 0.192 294 E C 1.945 178.589 176.600 0.073 0.000 0.984 294 E CA 0.636 57.095 56.400 0.099 0.000 0.806 294 E CB -0.079 29.638 29.700 0.028 0.000 0.750 294 E HN 0.380 nan 8.360 nan 0.000 0.458 295 I N 0.378 120.968 120.570 0.033 0.000 2.208 295 I HA -0.286 3.884 4.170 0.000 0.000 0.245 295 I C 2.427 178.550 176.117 0.009 0.000 1.097 295 I CA 0.703 62.012 61.300 0.015 0.000 1.363 295 I CB -0.109 37.892 38.000 0.001 0.000 1.051 295 I HN -0.017 nan 8.210 nan 0.000 0.413 296 V N -0.009 119.899 119.914 -0.010 0.000 2.295 296 V HA -0.334 3.787 4.120 0.000 0.000 0.246 296 V C 2.225 178.281 176.094 -0.064 0.000 1.049 296 V CA 2.134 64.395 62.300 -0.064 0.000 1.024 296 V CB -0.983 30.760 31.823 -0.133 0.000 0.648 296 V HN 0.436 nan 8.190 nan 0.000 0.447 297 H N 0.306 119.378 119.070 0.003 0.000 2.491 297 H HA -0.075 4.481 4.556 0.000 0.000 0.290 297 H C 1.996 177.325 175.328 0.002 0.000 1.050 297 H CA 1.630 57.680 56.048 0.003 0.000 1.309 297 H CB 0.109 29.872 29.762 0.002 0.000 1.392 297 H HN 0.626 nan 8.280 nan 0.000 0.554 298 T N -2.965 111.655 114.554 0.110 0.000 3.129 298 T HA 0.076 4.426 4.350 0.000 0.000 0.267 298 T C 0.267 174.990 174.700 0.039 0.000 1.018 298 T CA -0.406 61.735 62.100 0.068 0.000 0.903 298 T CB -0.008 68.892 68.868 0.053 0.000 1.067 298 T HN 0.324 nan 8.240 nan 0.000 0.549 299 N N 1.388 120.102 118.700 0.023 0.000 2.735 299 N HA -0.142 4.598 4.740 0.000 0.000 0.248 299 N C -0.551 174.956 175.510 -0.005 0.000 1.083 299 N CA 0.730 53.782 53.050 0.004 0.000 0.703 299 N CB -1.012 37.478 38.487 0.005 0.000 1.005 299 N HN 0.638 nan 8.380 nan 0.000 0.550 300 K N 0.337 120.736 120.400 -0.001 0.000 2.126 300 K HA 0.397 4.718 4.320 0.000 0.000 0.257 300 K C 0.572 177.161 176.600 -0.019 0.000 1.007 300 K CA 0.097 56.379 56.287 -0.007 0.000 0.928 300 K CB 1.177 33.677 32.500 -0.001 0.000 1.013 300 K HN 0.021 nan 8.250 nan 0.000 0.473 301 T N 1.459 115.998 114.554 -0.026 0.000 2.893 301 T HA 0.573 4.923 4.350 0.000 0.000 0.293 301 T C -1.164 173.525 174.700 -0.019 0.000 1.027 301 T CA -0.744 61.341 62.100 -0.026 0.000 0.988 301 T CB 0.590 69.435 68.868 -0.039 0.000 1.043 301 T HN 0.372 nan 8.240 nan 0.000 0.461 302 I N 4.670 125.233 120.570 -0.011 0.000 2.406 302 I HA 0.605 4.775 4.170 0.000 0.000 0.290 302 I C -0.652 175.468 176.117 0.005 0.000 0.999 302 I CA -0.907 60.389 61.300 -0.007 0.000 1.124 302 I CB 1.944 39.939 38.000 -0.008 0.000 1.289 302 I HN 0.536 nan 8.210 nan 0.000 0.441 303 I N 4.326 124.904 120.570 0.013 0.000 2.533 303 I HA 0.601 4.771 4.170 0.000 0.000 0.290 303 I C 0.157 176.291 176.117 0.029 0.000 1.056 303 I CA -0.268 61.049 61.300 0.030 0.000 1.057 303 I CB 1.748 39.775 38.000 0.046 0.000 1.240 303 I HN 0.636 nan 8.210 nan 0.000 0.423 304 G N 7.831 116.645 108.800 0.022 0.000 2.355 304 G HA2 0.515 4.475 3.960 0.000 0.000 0.276 304 G HA3 0.515 4.475 3.960 0.000 0.000 0.276 304 G C -0.934 173.960 174.900 -0.009 0.000 1.198 304 G CA -0.403 44.698 45.100 0.001 0.000 0.876 304 G HN 0.538 nan 8.290 nan 0.000 0.478 305 L N 2.751 123.961 121.223 -0.022 0.000 2.325 305 L HA 0.660 5.000 4.340 0.000 0.000 0.281 305 L C -0.431 176.347 176.870 -0.152 0.000 1.004 305 L CA -0.924 53.923 54.840 0.012 0.000 0.823 305 L CB 1.967 44.167 42.059 0.235 0.000 1.236 305 L HN 0.333 nan 8.230 nan 0.000 0.415 306 V N 4.320 124.129 119.914 -0.174 0.000 2.969 306 V HA 0.456 4.576 4.120 0.000 0.000 0.304 306 V C -0.802 175.179 176.094 -0.188 0.000 1.192 306 V CA -0.426 61.735 62.300 -0.230 0.000 0.962 306 V CB 2.102 33.835 31.823 -0.150 0.000 1.045 306 V HN 0.971 nan 8.190 nan 0.000 0.428 307 N N 3.121 121.743 118.700 -0.130 0.000 3.734 307 N HA -0.123 4.617 4.740 0.000 0.000 0.293 307 N C -0.278 175.221 175.510 -0.019 0.000 2.048 307 N CA 0.856 53.864 53.050 -0.070 0.000 2.515 307 N CB -0.123 38.284 38.487 -0.134 0.000 0.580 307 N HN 1.250 nan 8.380 nan 0.000 0.627 308 G N 2.160 111.003 108.800 0.071 0.000 2.437 308 G HA2 0.549 4.510 3.960 0.000 0.000 0.319 308 G HA3 0.549 4.510 3.960 0.000 0.000 0.319 308 G C -0.502 174.676 174.900 0.462 0.000 1.158 308 G CA -0.218 44.990 45.100 0.179 0.000 0.899 308 G HN 0.594 nan 8.290 nan 0.000 0.502 309 Q N -0.384 119.841 119.800 0.710 0.000 2.814 309 Q HA 0.301 4.641 4.340 0.000 0.000 0.283 309 Q C 1.283 177.510 176.000 0.380 0.000 1.071 309 Q CA -1.000 55.080 55.803 0.463 0.000 0.849 309 Q CB 1.653 30.570 28.738 0.299 0.000 1.437 309 Q HN 0.656 nan 8.270 nan 0.000 0.492 310 K N 0.834 121.291 120.400 0.095 0.000 2.044 310 K HA -0.158 4.163 4.320 0.000 0.000 0.210 310 K C -0.887 175.742 176.600 0.048 0.000 1.049 310 K CA 1.966 58.251 56.287 -0.003 0.000 0.927 310 K CB -0.794 31.662 32.500 -0.073 0.000 0.713 310 K HN 0.293 nan 8.250 nan 0.000 0.443 311 P HA -0.157 nan 4.420 nan 0.000 0.218 311 P C 0.467 177.696 177.300 -0.118 0.000 1.148 311 P CA 1.618 64.622 63.100 -0.161 0.000 0.822 311 P CB -0.134 31.384 31.700 -0.303 0.000 0.784 312 H N -1.988 117.198 119.070 0.193 0.000 2.395 312 H HA 0.018 4.574 4.556 0.000 0.000 0.299 312 H C 1.845 177.265 175.328 0.152 0.000 1.070 312 H CA 0.718 56.861 56.048 0.158 0.000 1.356 312 H CB -0.791 29.059 29.762 0.146 0.000 1.401 312 H HN 0.026 nan 8.280 nan 0.000 0.524 313 F N 1.632 121.649 119.950 0.111 0.000 2.095 313 F HA -0.211 4.316 4.527 0.000 0.000 0.298 313 F C 2.437 178.244 175.800 0.013 0.000 1.104 313 F CA 1.423 59.461 58.000 0.063 0.000 1.232 313 F CB -0.454 38.585 39.000 0.064 0.000 0.987 313 F HN 0.191 nan 8.300 nan 0.000 0.475 314 Q N -0.477 119.442 119.800 0.199 0.000 2.119 314 Q HA -0.265 4.076 4.340 0.000 0.000 0.201 314 Q C 2.228 178.222 176.000 -0.011 0.000 0.972 314 Q CA 1.560 57.405 55.803 0.070 0.000 0.847 314 Q CB -0.420 28.337 28.738 0.031 0.000 0.903 314 Q HN 0.518 nan 8.270 nan 0.000 0.433 315 Q N 0.320 120.115 119.800 -0.008 0.000 2.124 315 Q HA -0.162 4.179 4.340 0.000 0.000 0.202 315 Q C 2.017 177.915 176.000 -0.170 0.000 0.977 315 Q CA 1.249 56.992 55.803 -0.099 0.000 0.850 315 Q CB -0.105 28.640 28.738 0.013 0.000 0.901 315 Q HN 0.393 nan 8.270 nan 0.000 0.429 316 A N -0.249 122.532 122.820 -0.065 0.000 1.908 316 A HA -0.161 4.159 4.320 0.000 0.000 0.218 316 A C 2.198 179.668 177.584 -0.190 0.000 1.181 316 A CA 1.561 53.524 52.037 -0.123 0.000 0.627 316 A CB -0.798 18.127 19.000 -0.124 0.000 0.818 316 A HN 0.308 nan 8.150 nan 0.000 0.445 317 V N -0.359 119.483 119.914 -0.120 0.000 2.287 317 V HA -0.248 3.872 4.120 0.000 0.000 0.248 317 V C 2.597 178.584 176.094 -0.179 0.000 1.053 317 V CA 2.086 64.320 62.300 -0.110 0.000 1.027 317 V CB -0.727 31.074 31.823 -0.038 0.000 0.646 317 V HN 0.393 nan 8.190 nan 0.000 0.447 318 V N -0.417 119.363 119.914 -0.224 0.000 2.343 318 V HA -0.308 3.812 4.120 0.000 0.000 0.247 318 V C 2.200 178.090 176.094 -0.340 0.000 1.051 318 V CA 2.388 64.528 62.300 -0.267 0.000 1.036 318 V CB -0.937 30.703 31.823 -0.305 0.000 0.654 318 V HN 0.666 nan 8.190 nan 0.000 0.451 319 H N -0.651 118.187 119.070 -0.386 0.000 2.357 319 H HA -0.063 4.493 4.556 0.000 0.000 0.301 319 H C 2.293 176.898 175.328 -1.204 0.000 1.082 319 H CA 1.376 56.981 56.048 -0.737 0.000 1.342 319 H CB -0.069 29.237 29.762 -0.759 0.000 1.389 319 H HN 0.273 nan 8.280 nan 0.000 0.511 320 L N 0.256 121.016 121.223 -0.771 0.000 2.012 320 L HA -0.235 4.106 4.340 0.000 0.000 0.210 320 L C 2.862 179.594 176.870 -0.231 0.000 1.073 320 L CA 0.948 55.483 54.840 -0.509 0.000 0.748 320 L CB -0.501 41.410 42.059 -0.246 0.000 0.891 320 L HN 0.349 nan 8.230 nan 0.000 0.431 321 A N 0.186 122.892 122.820 -0.190 0.000 1.892 321 A HA -0.291 4.029 4.320 0.000 0.000 0.218 321 A C 2.553 180.100 177.584 -0.062 0.000 1.188 321 A CA 2.427 54.408 52.037 -0.094 0.000 0.631 321 A CB -0.985 17.962 19.000 -0.089 0.000 0.822 321 A HN 0.545 nan 8.150 nan 0.000 0.447 322 S N -1.507 114.128 115.700 -0.109 0.000 2.383 322 S HA -0.213 4.257 4.470 0.000 0.000 0.229 322 S C 1.722 176.393 174.600 0.118 0.000 1.030 322 S CA 1.504 59.696 58.200 -0.014 0.000 1.002 322 S CB -0.699 62.511 63.200 0.016 0.000 0.829 322 S HN 0.661 nan 8.310 nan 0.000 0.467 323 W N 2.072 123.378 121.300 0.010 0.000 2.519 323 W HA 0.298 4.958 4.660 0.000 0.000 0.266 323 W C 2.250 178.777 176.519 0.012 0.000 1.253 323 W CA -0.185 57.178 57.345 0.030 0.000 1.274 323 W CB -0.709 28.829 29.460 0.129 0.000 1.114 323 W HN 0.419 nan 8.180 nan 0.000 0.596 324 K N -0.613 119.908 120.400 0.203 0.000 2.209 324 K HA -0.098 4.222 4.320 0.000 0.000 0.204 324 K C 1.815 178.457 176.600 0.070 0.000 1.048 324 K CA 1.658 58.015 56.287 0.117 0.000 0.940 324 K CB -0.083 32.459 32.500 0.070 0.000 0.729 324 K HN 0.005 nan 8.250 nan 0.000 0.451 325 T N 0.854 115.436 114.554 0.046 0.000 3.004 325 T HA 0.101 4.451 4.350 0.000 0.000 0.243 325 T C 1.798 176.468 174.700 -0.050 0.000 1.020 325 T CA 0.365 62.466 62.100 0.001 0.000 1.145 325 T CB 0.103 68.966 68.868 -0.008 0.000 0.876 325 T HN 0.026 nan 8.240 nan 0.000 0.449 326 L N -0.403 120.746 121.223 -0.125 0.000 2.044 326 L HA 0.038 4.378 4.340 0.000 0.000 0.205 326 L C 0.348 176.952 176.870 -0.444 0.000 1.075 326 L CA 1.166 55.761 54.840 -0.409 0.000 0.747 326 L CB -0.128 41.482 42.059 -0.748 0.000 0.903 326 L HN 0.302 nan 8.230 nan 0.000 0.435 327 Y N -1.288 119.041 120.300 0.048 0.000 2.470 327 Y HA 0.269 4.819 4.550 0.000 0.000 0.352 327 Y C -1.754 174.149 175.900 0.005 0.000 0.967 327 Y CA -2.934 55.148 58.100 -0.029 0.000 1.121 327 Y CB -0.436 37.925 38.460 -0.166 0.000 1.149 327 Y HN -0.042 nan 8.280 nan 0.000 0.641 328 P HA -0.165 nan 4.420 nan 0.000 0.217 328 P C 0.906 178.249 177.300 0.070 0.000 1.150 328 P CA 1.604 64.758 63.100 0.089 0.000 0.832 328 P CB 0.616 32.348 31.700 0.054 0.000 0.787 329 K N 0.142 120.575 120.400 0.055 0.000 2.025 329 K HA -0.037 4.283 4.320 0.000 0.000 0.207 329 K C 2.440 179.047 176.600 0.013 0.000 1.049 329 K CA 1.459 57.762 56.287 0.026 0.000 0.933 329 K CB -0.711 31.796 32.500 0.012 0.000 0.714 329 K HN 0.008 nan 8.250 nan 0.000 0.438 330 A N 1.780 124.602 122.820 0.004 0.000 1.877 330 A HA -0.143 4.177 4.320 0.000 0.000 0.216 330 A C 2.437 180.021 177.584 0.001 0.000 1.186 330 A CA 1.915 53.925 52.037 -0.044 0.000 0.620 330 A CB -0.839 18.076 19.000 -0.143 0.000 0.822 330 A HN 0.335 nan 8.150 nan 0.000 0.443 331 A N -0.470 122.393 122.820 0.071 0.000 1.908 331 A HA -0.213 4.107 4.320 0.000 0.000 0.218 331 A C 2.163 179.795 177.584 0.079 0.000 1.181 331 A CA 1.996 54.112 52.037 0.131 0.000 0.627 331 A CB -0.464 18.655 19.000 0.198 0.000 0.818 331 A HN 0.464 nan 8.150 nan 0.000 0.445 332 K N -1.004 119.427 120.400 0.053 0.000 2.283 332 K HA 0.025 4.345 4.320 0.000 0.000 0.202 332 K C 1.527 178.137 176.600 0.016 0.000 1.048 332 K CA 1.158 57.464 56.287 0.032 0.000 0.948 332 K CB -0.170 32.346 32.500 0.026 0.000 0.742 332 K HN 0.578 nan 8.250 nan 0.000 0.458 333 M N 0.507 120.112 119.600 0.008 0.000 2.495 333 M HA 0.035 4.515 4.480 0.000 0.000 0.237 333 M C 1.472 177.768 176.300 -0.006 0.000 1.131 333 M CA 0.185 55.481 55.300 -0.007 0.000 1.032 333 M CB 0.275 32.862 32.600 -0.022 0.000 1.513 333 M HN 0.038 nan 8.290 nan 0.000 0.488 334 L N 0.133 121.362 121.223 0.010 0.000 2.141 334 L HA -0.050 4.290 4.340 0.000 0.000 0.209 334 L C 0.783 177.658 176.870 0.008 0.000 1.094 334 L CA 0.484 55.334 54.840 0.017 0.000 0.763 334 L CB -0.064 42.029 42.059 0.057 0.000 0.908 334 L HN 0.219 nan 8.230 nan 0.000 0.437 335 I N 0.122 120.692 120.570 0.000 0.000 2.291 335 I HA 0.036 4.206 4.170 0.000 0.000 0.292 335 I C 1.322 177.434 176.117 -0.007 0.000 1.064 335 I CA 0.287 61.580 61.300 -0.012 0.000 1.269 335 I CB 0.788 38.767 38.000 -0.035 0.000 1.418 335 I HN 0.034 nan 8.210 nan 0.000 0.485 336 T N 6.118 120.670 114.554 -0.004 0.000 2.770 336 T HA -0.051 4.299 4.350 0.000 0.000 0.263 336 T C 0.745 175.447 174.700 0.003 0.000 1.039 336 T CA 1.172 63.271 62.100 -0.002 0.000 1.142 336 T CB 0.155 69.022 68.868 -0.002 0.000 0.868 336 T HN 0.733 nan 8.240 nan 0.000 0.435 337 K N -0.746 119.658 120.400 0.007 0.000 2.735 337 K HA 0.450 4.770 4.320 0.000 0.000 0.295 337 K C -1.964 174.649 176.600 0.022 0.000 1.052 337 K CA -0.954 55.341 56.287 0.014 0.000 0.853 337 K CB 1.109 33.618 32.500 0.015 0.000 1.535 337 K HN -0.199 nan 8.250 nan 0.000 0.383 338 T N 1.124 115.699 114.554 0.035 0.000 2.824 338 T HA 0.504 4.854 4.350 0.000 0.000 0.282 338 T C -1.152 173.578 174.700 0.049 0.000 0.993 338 T CA -0.732 61.404 62.100 0.061 0.000 0.967 338 T CB 1.516 70.444 68.868 0.100 0.000 0.960 338 T HN 0.358 nan 8.240 nan 0.000 0.441 339 V N 2.584 122.523 119.914 0.042 0.000 2.459 339 V HA 0.519 4.640 4.120 0.000 0.000 0.295 339 V C 0.530 176.611 176.094 -0.022 0.000 1.029 339 V CA -0.850 61.453 62.300 0.006 0.000 0.874 339 V CB 1.849 33.667 31.823 -0.008 0.000 0.985 339 V HN 0.959 nan 8.190 nan 0.000 0.438 340 S N 3.124 118.799 115.700 -0.043 0.000 2.564 340 S HA 0.148 4.618 4.470 0.000 0.000 0.278 340 S C 1.144 175.635 174.600 -0.182 0.000 1.333 340 S CA -0.384 57.761 58.200 -0.092 0.000 1.048 340 S CB 0.402 63.564 63.200 -0.064 0.000 0.900 340 S HN 0.660 nan 8.310 nan 0.000 0.505 341 I N 4.610 124.978 120.570 -0.336 0.000 2.399 341 I HA -0.145 4.025 4.170 0.000 0.000 0.254 341 I C 1.529 177.459 176.117 -0.312 0.000 1.146 341 I CA 1.636 62.628 61.300 -0.513 0.000 1.412 341 I CB -0.301 37.051 38.000 -1.079 0.000 1.076 341 I HN 0.663 nan 8.210 nan 0.000 0.432 342 N N 0.165 118.743 118.700 -0.204 0.000 2.467 342 N HA -0.071 4.670 4.740 0.000 0.000 0.184 342 N C 0.275 175.731 175.510 -0.090 0.000 1.106 342 N CA 0.432 53.407 53.050 -0.124 0.000 0.892 342 N CB -0.260 38.178 38.487 -0.082 0.000 0.969 342 N HN 0.379 nan 8.380 nan 0.000 0.454 343 D N 1.048 121.391 120.400 -0.094 0.000 2.557 343 D HA 0.034 4.674 4.640 0.000 0.000 0.236 343 D C 1.072 177.332 176.300 -0.065 0.000 1.154 343 D CA -0.201 53.761 54.000 -0.064 0.000 0.985 343 D CB 0.278 41.048 40.800 -0.049 0.000 1.010 343 D HN 0.142 nan 8.370 nan 0.000 0.516 344 E N 2.418 122.580 120.200 -0.063 0.000 2.085 344 E HA -0.242 4.108 4.350 0.000 0.000 0.194 344 E C 1.602 178.177 176.600 -0.041 0.000 0.994 344 E CA 0.959 57.324 56.400 -0.059 0.000 0.801 344 E CB 0.271 29.939 29.700 -0.054 0.000 0.743 344 E HN 0.315 nan 8.360 nan 0.000 0.453 345 K N 0.489 120.870 120.400 -0.032 0.000 2.002 345 K HA -0.255 4.065 4.320 0.000 0.000 0.209 345 K C 2.195 178.784 176.600 -0.018 0.000 1.048 345 K CA 1.849 58.123 56.287 -0.022 0.000 0.930 345 K CB -0.106 32.384 32.500 -0.017 0.000 0.714 345 K HN 0.037 nan 8.250 nan 0.000 0.438 346 E N 0.474 120.662 120.200 -0.020 0.000 2.072 346 E HA -0.195 4.155 4.350 0.000 0.000 0.191 346 E C 1.967 178.557 176.600 -0.018 0.000 0.985 346 E CA 0.941 57.332 56.400 -0.015 0.000 0.801 346 E CB -0.185 29.507 29.700 -0.015 0.000 0.750 346 E HN 0.263 nan 8.360 nan 0.000 0.452 347 L N 0.472 121.676 121.223 -0.033 0.000 1.989 347 L HA -0.148 4.192 4.340 0.000 0.000 0.211 347 L C 2.149 179.006 176.870 -0.022 0.000 1.071 347 L CA 1.760 56.578 54.840 -0.038 0.000 0.749 347 L CB -0.585 41.430 42.059 -0.073 0.000 0.890 347 L HN 0.297 nan 8.230 nan 0.000 0.431 348 L N -0.695 120.515 121.223 -0.022 0.000 2.079 348 L HA -0.242 4.098 4.340 0.000 0.000 0.210 348 L C 2.596 179.465 176.870 -0.001 0.000 1.081 348 L CA 1.509 56.343 54.840 -0.011 0.000 0.752 348 L CB -0.678 41.373 42.059 -0.014 0.000 0.896 348 L HN 0.278 nan 8.230 nan 0.000 0.433 349 K N 0.705 121.104 120.400 -0.002 0.000 2.020 349 K HA -0.193 4.127 4.320 0.000 0.000 0.212 349 K C 1.865 178.472 176.600 0.012 0.000 1.050 349 K CA 2.317 58.607 56.287 0.005 0.000 0.929 349 K CB -0.574 31.928 32.500 0.004 0.000 0.714 349 K HN 0.282 nan 8.250 nan 0.000 0.443 350 V N -1.166 118.755 119.914 0.011 0.000 2.871 350 V HA -0.012 4.108 4.120 0.000 0.000 0.256 350 V C 2.063 178.173 176.094 0.026 0.000 1.082 350 V CA 1.274 63.585 62.300 0.019 0.000 1.105 350 V CB -0.569 31.265 31.823 0.018 0.000 0.713 350 V HN 0.221 nan 8.190 nan 0.000 0.473 351 L N -0.263 120.973 121.223 0.021 0.000 2.156 351 L HA 0.004 4.344 4.340 0.000 0.000 0.208 351 L C 2.991 179.880 176.870 0.032 0.000 1.095 351 L CA 1.594 56.452 54.840 0.029 0.000 0.770 351 L CB -0.380 41.693 42.059 0.023 0.000 0.914 351 L HN 0.237 nan 8.230 nan 0.000 0.439 352 R N -0.763 119.752 120.500 0.025 0.000 2.140 352 R HA 0.091 4.431 4.340 0.000 0.000 0.213 352 R C 0.457 176.775 176.300 0.031 0.000 1.059 352 R CA 0.421 56.537 56.100 0.026 0.000 1.000 352 R CB 0.343 30.654 30.300 0.018 0.000 0.910 352 R HN 0.214 nan 8.270 nan 0.000 0.455 353 E N 0.412 120.631 120.200 0.032 0.000 2.352 353 E HA 0.149 4.499 4.350 0.000 0.000 0.280 353 E C -1.557 175.067 176.600 0.040 0.000 0.930 353 E CA -0.652 55.770 56.400 0.037 0.000 0.765 353 E CB 1.640 31.360 29.700 0.032 0.000 1.219 353 E HN -0.166 nan 8.360 nan 0.000 0.434 354 K N 2.694 123.122 120.400 0.047 0.000 2.326 354 K HA 0.091 4.412 4.320 0.000 0.000 0.275 354 K C -0.463 176.167 176.600 0.051 0.000 1.018 354 K CA -0.163 56.152 56.287 0.048 0.000 0.962 354 K CB 0.621 33.153 32.500 0.054 0.000 0.953 354 K HN 0.529 nan 8.250 nan 0.000 0.475 355 E N 2.011 122.239 120.200 0.045 0.000 2.313 355 E HA 0.046 4.396 4.350 0.000 0.000 0.272 355 E C -0.668 175.975 176.600 0.071 0.000 1.038 355 E CA -0.803 55.632 56.400 0.059 0.000 0.863 355 E CB 0.716 30.442 29.700 0.045 0.000 1.060 355 E HN 0.524 nan 8.360 nan 0.000 0.402 356 H N 1.381 120.461 119.070 0.016 0.000 3.094 356 H HA 0.160 4.716 4.556 0.000 0.000 0.320 356 H C 1.342 176.678 175.328 0.013 0.000 1.000 356 H CA 1.919 57.977 56.048 0.015 0.000 1.413 356 H CB 0.391 30.159 29.762 0.011 0.000 1.405 356 H HN 0.857 nan 8.280 nan 0.000 0.586 357 G N 3.392 111.826 108.800 -0.609 0.000 2.168 357 G HA2 -0.347 3.613 3.960 0.000 0.000 0.263 357 G HA3 -0.347 3.613 3.960 0.000 0.000 0.263 357 G C 0.423 175.225 174.900 -0.163 0.000 0.977 357 G CA 0.419 45.267 45.100 -0.420 0.000 0.659 357 G HN 0.867 nan 8.290 nan 0.000 0.533 358 E N 0.151 120.294 120.200 -0.095 0.000 2.452 358 E HA 0.262 4.612 4.350 0.000 0.000 0.261 358 E C 1.152 177.733 176.600 -0.030 0.000 0.987 358 E CA -0.256 56.122 56.400 -0.037 0.000 0.926 358 E CB 0.109 29.805 29.700 -0.006 0.000 0.934 358 E HN 0.179 nan 8.360 nan 0.000 0.452 359 I N 2.585 123.144 120.570 -0.017 0.000 3.341 359 I HA 0.121 4.291 4.170 0.000 0.000 0.243 359 I C 0.408 176.532 176.117 0.013 0.000 1.094 359 I CA 0.521 61.818 61.300 -0.005 0.000 1.507 359 I CB -0.512 37.481 38.000 -0.012 0.000 1.441 359 I HN 0.377 nan 8.210 nan 0.000 0.465 360 K N 1.396 121.802 120.400 0.011 0.000 2.535 360 K HA 0.464 4.784 4.320 0.000 0.000 0.250 360 K C -1.302 175.307 176.600 0.015 0.000 0.948 360 K CA -0.227 56.070 56.287 0.018 0.000 0.796 360 K CB 1.331 33.841 32.500 0.016 0.000 1.216 360 K HN -0.065 nan 8.250 nan 0.000 0.432 361 I N 3.985 124.570 120.570 0.024 0.000 2.331 361 I HA 0.412 4.582 4.170 0.000 0.000 0.292 361 I C 0.317 176.458 176.117 0.040 0.000 0.998 361 I CA -0.600 60.716 61.300 0.028 0.000 1.267 361 I CB 1.273 39.292 38.000 0.032 0.000 1.386 361 I HN 0.570 nan 8.210 nan 0.000 0.476 362 R N 5.657 126.184 120.500 0.045 0.000 2.474 362 R HA 0.669 5.009 4.340 0.000 0.000 0.295 362 R C -0.802 175.579 176.300 0.135 0.000 0.980 362 R CA -0.663 55.488 56.100 0.086 0.000 0.934 362 R CB 1.535 31.851 30.300 0.026 0.000 1.101 362 R HN 0.527 nan 8.270 nan 0.000 0.469 363 I N 4.882 125.571 120.570 0.199 0.000 2.336 363 I HA 0.211 4.381 4.170 0.000 0.000 0.292 363 I C -0.680 175.594 176.117 0.262 0.000 0.991 363 I CA -0.893 60.498 61.300 0.152 0.000 1.227 363 I CB 1.585 39.647 38.000 0.105 0.000 1.366 363 I HN 0.372 nan 8.210 nan 0.000 0.466 364 L N 7.317 128.620 121.223 0.133 0.000 2.275 364 L HA 0.460 4.800 4.340 0.000 0.000 0.288 364 L C -1.444 175.399 176.870 -0.044 0.000 1.046 364 L CA -0.063 54.840 54.840 0.104 0.000 0.805 364 L CB 0.652 42.781 42.059 0.117 0.000 1.193 364 L HN 0.391 nan 8.230 nan 0.000 0.426 365 W N 5.715 126.970 121.300 -0.076 0.000 2.335 365 W HA 0.573 5.233 4.660 0.000 0.000 0.307 365 W C 0.092 176.582 176.519 -0.047 0.000 1.117 365 W CA -0.210 57.115 57.345 -0.032 0.000 1.228 365 W CB 0.737 30.197 29.460 0.000 0.000 1.240 365 W HN 0.658 nan 8.180 nan 0.000 0.468 366 E N 0.000 120.271 120.200 0.119 0.000 2.725 366 E HA 0.000 4.350 4.350 0.000 0.000 0.291 366 E CA 0.000 56.443 56.400 0.071 0.000 0.976 366 E CB 0.000 29.715 29.700 0.025 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440