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 3a5q_1_A DATA FIRST_RESID 8 DATA SEQUENCE KLATVMAIGT ANPPNCYYQA DFPDFYFRVT NSDHLINLKQ KFKRLCENSR DATA SEQUENCE IEKRYLHVTE EILKENPNIA AYEATSLNVR HKMQVKGVAE LGKEAALKAI DATA SEQUENCE KEWGQPKSKI THLIVCCLAG VDMPGADYQL TKLLDLDPSV KRFMFYHLGC DATA SEQUENCE YAGGTVLRLA KDIAENNKGA RVLIVCSEMT TTCFRGPSET HLDSMIGQAI DATA SEQUENCE LGDGAAAVIV GADPDLTVER PIFELVSTAQ TIVPESHGAI EGHLLESGLS DATA SEQUENCE FHLYKTVPTL ISNNIKTCLS DAFTPLNISD WNSLFWIAHP GGPAILDQVT DATA SEQUENCE AKVGLEKEKL KVTRQVLKDY GNMSSATVFF IMDEMRKKSL ENGQATTGEG DATA SEQUENCE LEWGVLFGFG PGITVETVVL RSVPVI 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.612 176.600 0.019 0.000 0.988 8 K CA 0.000 56.299 56.287 0.020 0.000 0.838 8 K CB 0.000 32.511 32.500 0.018 0.000 1.064 9 L N 2.120 123.357 121.223 0.023 0.000 2.395 9 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 9 L C 0.819 177.700 176.870 0.019 0.000 1.133 9 L CA -0.565 54.289 54.840 0.024 0.000 0.812 9 L CB 0.970 43.051 42.059 0.037 0.000 1.125 9 L HN 0.781 nan 8.230 nan 0.000 0.452 10 A N 2.298 125.124 122.820 0.010 0.000 2.540 10 A HA 0.387 4.706 4.320 -0.000 0.000 0.239 10 A C 0.084 177.679 177.584 0.019 0.000 1.061 10 A CA 0.231 52.270 52.037 0.003 0.000 0.758 10 A CB -0.128 18.865 19.000 -0.012 0.000 0.991 10 A HN 0.706 nan 8.150 nan 0.000 0.502 11 T N 1.912 116.477 114.554 0.017 0.000 2.861 11 T HA 0.425 4.775 4.350 -0.000 0.000 0.287 11 T C -0.388 174.327 174.700 0.026 0.000 1.003 11 T CA -0.459 61.662 62.100 0.035 0.000 0.977 11 T CB 1.473 70.359 68.868 0.029 0.000 0.996 11 T HN 0.448 nan 8.240 nan 0.000 0.448 12 V N 4.720 124.673 119.914 0.065 0.000 2.439 12 V HA 0.167 4.287 4.120 -0.000 0.000 0.271 12 V C 0.799 176.908 176.094 0.026 0.000 1.040 12 V CA 0.307 62.641 62.300 0.055 0.000 1.002 12 V CB 0.483 32.404 31.823 0.163 0.000 1.000 12 V HN 0.943 nan 8.190 nan 0.000 0.477 13 M N 3.828 123.418 119.600 -0.017 0.000 2.337 13 M HA 0.501 4.981 4.480 -0.000 0.000 0.256 13 M C 0.355 176.675 176.300 0.032 0.000 1.075 13 M CA 0.325 55.638 55.300 0.021 0.000 1.024 13 M CB 0.833 33.481 32.600 0.081 0.000 1.429 13 M HN 0.686 nan 8.290 nan 0.000 0.497 14 A N 1.078 123.886 122.820 -0.021 0.000 2.594 14 A HA 0.802 5.122 4.320 -0.000 0.000 0.296 14 A C -1.594 175.960 177.584 -0.050 0.000 1.056 14 A CA -0.632 51.398 52.037 -0.010 0.000 0.693 14 A CB 1.419 20.436 19.000 0.028 0.000 1.278 14 A HN 0.214 nan 8.150 nan 0.000 0.408 15 I N 0.874 121.419 120.570 -0.043 0.000 2.607 15 I HA 0.649 4.819 4.170 -0.000 0.000 0.290 15 I C 0.308 176.362 176.117 -0.106 0.000 1.129 15 I CA -0.570 60.684 61.300 -0.077 0.000 1.042 15 I CB 2.654 40.642 38.000 -0.021 0.000 1.242 15 I HN 0.891 nan 8.210 nan 0.000 0.421 16 G N 2.663 111.369 108.800 -0.157 0.000 2.571 16 G HA2 0.782 4.742 3.960 -0.000 0.000 0.304 16 G HA3 0.782 4.742 3.960 -0.000 0.000 0.304 16 G C -0.941 173.807 174.900 -0.255 0.000 1.314 16 G CA -0.504 44.499 45.100 -0.162 0.000 0.975 16 G HN 0.596 nan 8.290 nan 0.000 0.485 17 T N -2.024 112.351 114.554 -0.298 0.000 2.883 17 T HA 0.900 5.250 4.350 -0.000 0.000 0.296 17 T C -0.433 174.157 174.700 -0.184 0.000 1.117 17 T CA -0.375 61.465 62.100 -0.434 0.000 1.006 17 T CB 2.104 70.285 68.868 -1.145 0.000 1.191 17 T HN 1.972 nan 8.240 nan 0.000 0.508 18 A N 1.322 124.122 122.820 -0.033 0.000 2.612 18 A HA 0.857 5.177 4.320 -0.000 0.000 0.293 18 A C -1.473 176.197 177.584 0.143 0.000 1.075 18 A CA -1.096 50.967 52.037 0.045 0.000 0.680 18 A CB 1.349 20.361 19.000 0.021 0.000 1.279 18 A HN 0.952 nan 8.150 nan 0.000 0.411 19 N N 0.147 118.882 118.700 0.057 0.000 2.494 19 N HA 0.683 5.423 4.740 -0.000 0.000 0.270 19 N C -3.159 172.387 175.510 0.059 0.000 1.285 19 N CA -1.230 51.849 53.050 0.049 0.000 0.812 19 N CB 2.005 40.398 38.487 -0.157 0.000 1.557 19 N HN 0.384 nan 8.380 nan 0.000 0.487 20 P HA 0.095 nan 4.420 nan 0.000 0.269 20 P C -1.763 175.652 177.300 0.192 0.000 1.215 20 P CA -0.834 62.379 63.100 0.189 0.000 0.780 20 P CB 0.384 32.234 31.700 0.250 0.000 0.898 21 P HA -0.079 nan 4.420 nan 0.000 0.233 21 P C -0.440 176.955 177.300 0.157 0.000 1.167 21 P CA 1.003 64.183 63.100 0.135 0.000 0.770 21 P CB 0.220 31.968 31.700 0.080 0.000 0.837 22 N N 0.695 119.489 118.700 0.157 0.000 2.406 22 N HA 0.089 4.829 4.740 -0.000 0.000 0.251 22 N C -0.320 175.195 175.510 0.009 0.000 1.069 22 N CA -0.065 53.007 53.050 0.038 0.000 0.947 22 N CB 0.600 39.138 38.487 0.085 0.000 1.111 22 N HN 0.070 nan 8.380 nan 0.000 0.497 23 C N 4.185 123.368 119.300 -0.195 0.000 2.330 23 C HA 0.452 4.912 4.460 -0.000 0.000 0.344 23 C C -0.775 173.884 174.990 -0.551 0.000 1.273 23 C CA -0.580 58.178 59.018 -0.433 0.000 1.879 23 C CB -1.281 26.220 27.740 -0.399 0.000 2.376 23 C HN 0.599 nan 8.230 nan 0.000 0.534 24 Y N 5.015 125.059 120.300 -0.426 0.000 2.388 24 Y HA 0.395 4.945 4.550 -0.000 0.000 0.328 24 Y C -0.208 175.516 175.900 -0.293 0.000 0.963 24 Y CA -0.394 57.561 58.100 -0.242 0.000 1.240 24 Y CB 0.407 38.780 38.460 -0.145 0.000 1.118 24 Y HN 0.640 nan 8.280 nan 0.000 0.484 25 Y N 2.040 122.335 120.300 -0.008 0.000 2.465 25 Y HA -0.004 4.546 4.550 -0.000 0.000 0.331 25 Y C 1.705 177.654 175.900 0.082 0.000 1.102 25 Y CA -0.036 58.057 58.100 -0.011 0.000 1.358 25 Y CB 0.883 39.330 38.460 -0.021 0.000 1.213 25 Y HN 0.621 nan 8.280 nan 0.000 0.525 26 Q N 3.506 123.371 119.800 0.108 0.000 2.197 26 Q HA -0.231 4.109 4.340 -0.000 0.000 0.207 26 Q C 2.052 178.161 176.000 0.182 0.000 0.984 26 Q CA 2.007 57.875 55.803 0.108 0.000 0.869 26 Q CB -0.172 28.562 28.738 -0.007 0.000 0.906 26 Q HN 0.887 nan 8.270 nan 0.000 0.426 27 A N 0.080 123.002 122.820 0.170 0.000 2.019 27 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 27 A C 1.227 178.917 177.584 0.176 0.000 1.164 27 A CA 1.768 53.888 52.037 0.138 0.000 0.644 27 A CB -0.214 18.847 19.000 0.103 0.000 0.805 27 A HN 0.444 nan 8.150 nan 0.000 0.449 28 D N -2.329 118.219 120.400 0.246 0.000 2.398 28 D HA 0.114 4.754 4.640 -0.000 0.000 0.210 28 D C 1.043 177.578 176.300 0.392 0.000 1.094 28 D CA -0.147 54.012 54.000 0.265 0.000 0.839 28 D CB -0.061 40.874 40.800 0.225 0.000 0.963 28 D HN 0.397 nan 8.370 nan 0.000 0.506 29 F N 2.192 122.320 119.950 0.297 0.000 2.146 29 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 29 F C -0.908 175.258 175.800 0.610 0.000 1.096 29 F CA 0.582 58.848 58.000 0.443 0.000 1.275 29 F CB -0.865 38.328 39.000 0.322 0.000 1.008 29 F HN -0.060 nan 8.300 nan 0.000 0.480 30 P HA -0.164 nan 4.420 nan 0.000 0.215 30 P C 1.188 178.751 177.300 0.439 0.000 1.157 30 P CA 2.063 65.534 63.100 0.618 0.000 0.874 30 P CB -0.009 31.893 31.700 0.337 0.000 0.790 31 D N -1.712 118.860 120.400 0.286 0.000 2.097 31 D HA -0.151 4.488 4.640 -0.000 0.000 0.195 31 D C 1.724 178.149 176.300 0.208 0.000 0.989 31 D CA 0.928 55.052 54.000 0.206 0.000 0.827 31 D CB -1.024 39.877 40.800 0.169 0.000 0.966 31 D HN 0.107 nan 8.370 nan 0.000 0.456 32 F N 0.749 120.759 119.950 0.099 0.000 2.046 32 F HA -0.288 4.238 4.527 -0.000 0.000 0.297 32 F C 2.321 178.106 175.800 -0.025 0.000 1.123 32 F CA 1.288 59.317 58.000 0.048 0.000 1.199 32 F CB -0.721 38.327 39.000 0.080 0.000 0.972 32 F HN -0.064 nan 8.300 nan 0.000 0.474 33 Y N 0.222 120.312 120.300 -0.350 0.000 2.030 33 Y HA -0.314 4.236 4.550 -0.000 0.000 0.274 33 Y C 2.157 177.832 175.900 -0.375 0.000 1.153 33 Y CA 2.203 60.008 58.100 -0.490 0.000 1.115 33 Y CB -1.277 36.872 38.460 -0.519 0.000 0.969 33 Y HN 0.109 nan 8.280 nan 0.000 0.488 34 F N -0.051 119.671 119.950 -0.381 0.000 2.365 34 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 34 F C 2.643 178.245 175.800 -0.330 0.000 1.090 34 F CA 1.378 59.126 58.000 -0.420 0.000 1.408 34 F CB -0.433 38.436 39.000 -0.217 0.000 1.060 34 F HN 0.028 nan 8.300 nan 0.000 0.534 35 R N 0.709 121.133 120.500 -0.127 0.000 2.055 35 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 35 R C 2.325 178.487 176.300 -0.229 0.000 1.135 35 R CA 1.792 57.812 56.100 -0.133 0.000 0.959 35 R CB -0.639 29.613 30.300 -0.079 0.000 0.854 35 R HN 0.280 nan 8.270 nan 0.000 0.431 36 V N -0.499 119.175 119.914 -0.399 0.000 2.913 36 V HA -0.050 4.070 4.120 -0.000 0.000 0.260 36 V C 1.654 177.583 176.094 -0.276 0.000 1.098 36 V CA 1.939 64.018 62.300 -0.367 0.000 1.121 36 V CB -0.924 30.546 31.823 -0.587 0.000 0.714 36 V HN 0.415 nan 8.190 nan 0.000 0.487 37 T N -2.879 111.455 114.554 -0.367 0.000 3.145 37 T HA 0.219 4.569 4.350 -0.000 0.000 0.255 37 T C 0.647 175.184 174.700 -0.272 0.000 1.039 37 T CA 0.090 61.978 62.100 -0.353 0.000 0.928 37 T CB -0.754 67.726 68.868 -0.647 0.000 1.029 37 T HN 0.494 nan 8.240 nan 0.000 0.554 38 N N 1.206 119.789 118.700 -0.194 0.000 2.714 38 N HA -0.138 4.602 4.740 -0.000 0.000 0.252 38 N C -0.066 175.381 175.510 -0.105 0.000 1.014 38 N CA 0.908 53.905 53.050 -0.089 0.000 0.735 38 N CB -1.518 36.954 38.487 -0.026 0.000 0.924 38 N HN 0.517 nan 8.380 nan 0.000 0.540 39 S N -0.886 114.672 115.700 -0.236 0.000 2.663 39 S HA 0.105 4.575 4.470 -0.000 0.000 0.243 39 S C 0.874 175.361 174.600 -0.187 0.000 1.009 39 S CA -0.573 57.400 58.200 -0.380 0.000 0.988 39 S CB 0.736 63.612 63.200 -0.540 0.000 0.896 39 S HN 0.179 nan 8.310 nan 0.000 0.502 40 D N 2.252 122.604 120.400 -0.079 0.000 2.263 40 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 40 D C 1.588 177.876 176.300 -0.020 0.000 0.971 40 D CA 1.108 55.107 54.000 -0.001 0.000 0.867 40 D CB -0.116 40.700 40.800 0.027 0.000 0.929 40 D HN 0.760 nan 8.370 nan 0.000 0.492 41 H N -1.034 118.067 119.070 0.053 0.000 2.529 41 H HA 0.123 4.678 4.556 -0.000 0.000 0.277 41 H C 0.997 176.353 175.328 0.046 0.000 0.999 41 H CA 0.239 56.307 56.048 0.034 0.000 1.256 41 H CB -0.577 29.196 29.762 0.018 0.000 1.402 41 H HN 0.031 nan 8.280 nan 0.000 0.566 42 L N 1.969 123.054 121.223 -0.230 0.000 2.727 42 L HA 0.074 4.414 4.340 -0.000 0.000 0.237 42 L C 0.663 177.527 176.870 -0.010 0.000 1.370 42 L CA -0.420 54.401 54.840 -0.031 0.000 1.248 42 L CB -0.115 41.940 42.059 -0.006 0.000 1.556 42 L HN 0.319 nan 8.230 nan 0.000 0.420 43 I N 0.599 121.158 120.570 -0.018 0.000 2.145 43 I HA -0.374 3.796 4.170 -0.000 0.000 0.244 43 I C 2.457 178.535 176.117 -0.064 0.000 1.075 43 I CA 1.556 62.823 61.300 -0.056 0.000 1.332 43 I CB -0.964 37.025 38.000 -0.019 0.000 1.033 43 I HN 0.660 nan 8.210 nan 0.000 0.410 44 N N 1.249 119.941 118.700 -0.014 0.000 2.084 44 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 44 N C 1.972 177.488 175.510 0.009 0.000 1.030 44 N CA 1.373 54.422 53.050 -0.001 0.000 0.849 44 N CB -0.179 38.319 38.487 0.020 0.000 1.012 44 N HN 0.235 nan 8.380 nan 0.000 0.423 45 L N 2.064 123.318 121.223 0.050 0.000 2.141 45 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 45 L C 2.416 179.333 176.870 0.079 0.000 1.094 45 L CA 1.611 56.536 54.840 0.143 0.000 0.763 45 L CB -0.692 41.518 42.059 0.251 0.000 0.908 45 L HN 0.137 nan 8.230 nan 0.000 0.437 46 K N -1.033 119.176 120.400 -0.318 0.000 2.147 46 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 46 K C 2.011 178.415 176.600 -0.326 0.000 1.049 46 K CA 1.591 57.276 56.287 -1.002 0.000 0.936 46 K CB -0.037 31.845 32.500 -1.029 0.000 0.722 46 K HN 0.521 nan 8.250 nan 0.000 0.446 47 Q N 0.297 120.009 119.800 -0.147 0.000 2.084 47 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 47 Q C 1.943 177.951 176.000 0.012 0.000 0.978 47 Q CA 1.643 57.413 55.803 -0.054 0.000 0.844 47 Q CB 0.019 28.738 28.738 -0.033 0.000 0.898 47 Q HN 0.281 nan 8.270 nan 0.000 0.426 48 K N -0.025 120.412 120.400 0.062 0.000 2.097 48 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 48 K C 1.845 178.549 176.600 0.173 0.000 1.049 48 K CA 1.146 57.499 56.287 0.109 0.000 0.933 48 K CB -0.197 32.385 32.500 0.137 0.000 0.717 48 K HN 0.085 nan 8.250 nan 0.000 0.442 49 F N 2.507 122.517 119.950 0.099 0.000 2.146 49 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 49 F C 2.241 178.109 175.800 0.113 0.000 1.096 49 F CA 1.368 59.475 58.000 0.178 0.000 1.275 49 F CB -0.010 39.253 39.000 0.438 0.000 1.008 49 F HN -0.201 nan 8.300 nan 0.000 0.480 50 K N 0.741 121.167 120.400 0.043 0.000 2.063 50 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 50 K C 2.317 178.864 176.600 -0.088 0.000 1.048 50 K CA 1.442 57.700 56.287 -0.049 0.000 0.928 50 K CB -0.416 32.077 32.500 -0.012 0.000 0.713 50 K HN 0.179 nan 8.250 nan 0.000 0.442 51 R N 1.012 121.483 120.500 -0.048 0.000 2.092 51 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 51 R C 2.233 178.489 176.300 -0.073 0.000 1.119 51 R CA 0.867 56.941 56.100 -0.043 0.000 0.970 51 R CB -0.894 29.400 30.300 -0.010 0.000 0.864 51 R HN 0.174 nan 8.270 nan 0.000 0.440 52 L N 0.149 121.313 121.223 -0.098 0.000 2.012 52 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 52 L C 1.929 178.680 176.870 -0.198 0.000 1.073 52 L CA 1.977 56.744 54.840 -0.123 0.000 0.748 52 L CB -1.164 40.831 42.059 -0.107 0.000 0.891 52 L HN 0.382 nan 8.230 nan 0.000 0.431 53 C N -0.196 118.907 119.300 -0.329 0.000 2.440 53 C HA -0.111 4.349 4.460 -0.000 0.000 0.278 53 C C 2.527 177.436 174.990 -0.136 0.000 1.295 53 C CA 0.383 59.238 59.018 -0.271 0.000 1.738 53 C CB -0.698 26.852 27.740 -0.318 0.000 1.987 53 C HN 0.535 nan 8.230 nan 0.000 0.492 54 E N 1.050 121.188 120.200 -0.104 0.000 2.110 54 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 54 E C 1.275 177.844 176.600 -0.051 0.000 0.988 54 E CA 1.190 57.556 56.400 -0.057 0.000 0.804 54 E CB -0.236 29.440 29.700 -0.041 0.000 0.745 54 E HN 0.661 nan 8.360 nan 0.000 0.458 55 N N -0.263 118.402 118.700 -0.057 0.000 2.336 55 N HA -0.046 4.694 4.740 -0.000 0.000 0.189 55 N C 1.432 176.911 175.510 -0.052 0.000 1.113 55 N CA 0.446 53.469 53.050 -0.045 0.000 0.858 55 N CB 0.402 38.867 38.487 -0.037 0.000 0.970 55 N HN 0.052 nan 8.380 nan 0.000 0.471 56 S N 0.532 116.190 115.700 -0.069 0.000 2.447 56 S HA -0.079 4.390 4.470 -0.000 0.000 0.233 56 S C 0.832 175.395 174.600 -0.061 0.000 1.006 56 S CA 0.343 58.499 58.200 -0.073 0.000 0.957 56 S CB 0.070 63.209 63.200 -0.102 0.000 0.773 56 S HN 0.130 nan 8.310 nan 0.000 0.507 57 R N -0.202 120.268 120.500 -0.052 0.000 3.878 57 R HA -0.082 4.258 4.340 -0.000 0.000 0.330 57 R C -0.820 175.453 176.300 -0.045 0.000 1.186 57 R CA 0.805 56.882 56.100 -0.040 0.000 0.885 57 R CB -2.847 27.433 30.300 -0.034 0.000 1.377 57 R HN 0.604 nan 8.270 nan 0.000 0.523 58 I N 0.436 120.969 120.570 -0.062 0.000 2.354 58 I HA 0.132 4.302 4.170 -0.000 0.000 0.292 58 I C 1.706 177.777 176.117 -0.075 0.000 0.989 58 I CA -0.278 60.975 61.300 -0.078 0.000 1.188 58 I CB 1.804 39.739 38.000 -0.109 0.000 1.342 58 I HN 0.067 nan 8.210 nan 0.000 0.457 59 E N 6.578 126.730 120.200 -0.080 0.000 2.166 59 E HA 0.041 4.390 4.350 -0.000 0.000 0.192 59 E C -0.005 176.514 176.600 -0.135 0.000 0.967 59 E CA 0.556 56.922 56.400 -0.056 0.000 0.840 59 E CB 0.610 30.292 29.700 -0.029 0.000 0.795 59 E HN 0.672 nan 8.360 nan 0.000 0.470 60 K N -1.010 119.233 120.400 -0.261 0.000 2.575 60 K HA 0.537 4.857 4.320 -0.000 0.000 0.279 60 K C -1.205 175.135 176.600 -0.434 0.000 0.969 60 K CA -0.972 55.037 56.287 -0.463 0.000 0.868 60 K CB 1.918 33.922 32.500 -0.827 0.000 1.457 60 K HN -0.160 nan 8.250 nan 0.000 0.426 61 R N 0.663 120.867 120.500 -0.492 0.000 2.774 61 R HA 0.375 4.715 4.340 -0.000 0.000 0.272 61 R C -1.589 174.449 176.300 -0.437 0.000 1.000 61 R CA -0.952 54.937 56.100 -0.351 0.000 0.906 61 R CB 1.755 31.911 30.300 -0.240 0.000 1.227 61 R HN 0.552 nan 8.270 nan 0.000 0.468 62 Y N 1.796 122.114 120.300 0.030 0.000 2.335 62 Y HA 0.518 5.068 4.550 -0.000 0.000 0.338 62 Y C -0.185 175.794 175.900 0.131 0.000 0.977 62 Y CA -0.650 57.514 58.100 0.107 0.000 1.114 62 Y CB 1.311 39.835 38.460 0.107 0.000 1.182 62 Y HN 0.152 nan 8.280 nan 0.000 0.463 63 L N 2.725 124.138 121.223 0.318 0.000 2.370 63 L HA 0.372 4.712 4.340 -0.000 0.000 0.266 63 L C 1.070 178.096 176.870 0.261 0.000 1.002 63 L CA -0.941 54.030 54.840 0.219 0.000 0.818 63 L CB 1.978 44.041 42.059 0.007 0.000 1.325 63 L HN 0.714 nan 8.230 nan 0.000 0.418 64 H N 1.892 121.044 119.070 0.137 0.000 2.436 64 H HA 0.021 4.576 4.556 -0.000 0.000 0.294 64 H C 0.468 175.854 175.328 0.097 0.000 1.048 64 H CA 0.976 57.095 56.048 0.119 0.000 1.353 64 H CB 0.536 30.352 29.762 0.090 0.000 1.414 64 H HN 0.396 nan 8.280 nan 0.000 0.536 65 V N 2.163 122.120 119.914 0.072 0.000 2.763 65 V HA 0.342 4.462 4.120 -0.000 0.000 0.306 65 V C 0.373 176.488 176.094 0.035 0.000 1.059 65 V CA 0.338 62.601 62.300 -0.062 0.000 1.138 65 V CB 0.950 32.575 31.823 -0.330 0.000 0.940 65 V HN 0.521 nan 8.190 nan 0.000 0.489 66 T N -0.301 114.281 114.554 0.047 0.000 2.864 66 T HA 0.435 4.785 4.350 -0.000 0.000 0.299 66 T C 0.570 175.396 174.700 0.210 0.000 1.166 66 T CA 0.051 62.281 62.100 0.217 0.000 1.007 66 T CB 1.846 70.773 68.868 0.098 0.000 1.219 66 T HN 0.838 nan 8.240 nan 0.000 0.506 67 E N 0.469 120.867 120.200 0.330 0.000 2.118 67 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 67 E C 1.536 178.186 176.600 0.083 0.000 0.992 67 E CA 1.833 58.350 56.400 0.196 0.000 0.804 67 E CB -0.076 29.766 29.700 0.236 0.000 0.741 67 E HN 0.791 nan 8.360 nan 0.000 0.458 68 E N 0.366 120.614 120.200 0.080 0.000 2.051 68 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 68 E C 2.219 178.834 176.600 0.026 0.000 0.991 68 E CA 1.441 57.867 56.400 0.043 0.000 0.799 68 E CB -0.144 29.579 29.700 0.037 0.000 0.748 68 E HN 0.398 nan 8.360 nan 0.000 0.449 69 I N 0.998 121.579 120.570 0.017 0.000 2.226 69 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 69 I C 2.283 178.400 176.117 -0.001 0.000 1.100 69 I CA 1.034 62.340 61.300 0.008 0.000 1.374 69 I CB -0.236 37.761 38.000 -0.005 0.000 1.057 69 I HN 0.125 nan 8.210 nan 0.000 0.413 70 L N 0.218 121.429 121.223 -0.020 0.000 2.141 70 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 70 L C 2.559 179.424 176.870 -0.008 0.000 1.094 70 L CA 0.943 55.768 54.840 -0.025 0.000 0.763 70 L CB -0.604 41.424 42.059 -0.052 0.000 0.908 70 L HN 0.171 nan 8.230 nan 0.000 0.437 71 K N 0.581 120.980 120.400 -0.003 0.000 2.097 71 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 71 K C 1.865 178.469 176.600 0.006 0.000 1.050 71 K CA 1.237 57.524 56.287 0.000 0.000 0.938 71 K CB -0.203 32.301 32.500 0.007 0.000 0.718 71 K HN 0.451 nan 8.250 nan 0.000 0.442 72 E N 0.658 120.865 120.200 0.011 0.000 2.216 72 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 72 E C 0.077 176.686 176.600 0.014 0.000 0.988 72 E CA 0.466 56.875 56.400 0.015 0.000 0.834 72 E CB 0.119 29.832 29.700 0.021 0.000 0.772 72 E HN 0.225 nan 8.360 nan 0.000 0.479 73 N N 1.089 119.798 118.700 0.014 0.000 2.844 73 N HA 0.093 4.833 4.740 -0.000 0.000 0.268 73 N C -2.227 173.291 175.510 0.014 0.000 1.574 73 N CA -0.902 52.157 53.050 0.016 0.000 0.838 73 N CB 1.333 39.834 38.487 0.023 0.000 1.177 73 N HN 0.048 nan 8.380 nan 0.000 0.495 74 P HA -0.134 nan 4.420 nan 0.000 0.225 74 P C 0.827 178.132 177.300 0.009 0.000 1.148 74 P CA 1.064 64.167 63.100 0.005 0.000 0.779 74 P CB 0.286 31.985 31.700 -0.001 0.000 0.780 75 N N 0.306 119.011 118.700 0.008 0.000 2.512 75 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 75 N C 1.680 177.197 175.510 0.011 0.000 1.073 75 N CA 0.685 53.736 53.050 0.002 0.000 0.911 75 N CB -1.010 37.474 38.487 -0.005 0.000 0.964 75 N HN 0.279 nan 8.380 nan 0.000 0.447 76 I N 0.508 121.101 120.570 0.038 0.000 2.585 76 I HA 0.036 4.206 4.170 -0.000 0.000 0.254 76 I C 2.376 178.586 176.117 0.155 0.000 1.129 76 I CA 0.525 61.877 61.300 0.087 0.000 1.455 76 I CB -0.146 37.913 38.000 0.099 0.000 1.111 76 I HN 0.101 nan 8.210 nan 0.000 0.433 77 A N 1.208 124.101 122.820 0.123 0.000 2.015 77 A HA 0.146 4.465 4.320 -0.000 0.000 0.219 77 A C 1.560 179.153 177.584 0.014 0.000 1.163 77 A CA 0.874 52.987 52.037 0.126 0.000 0.646 77 A CB -0.579 18.446 19.000 0.041 0.000 0.806 77 A HN 0.328 nan 8.150 nan 0.000 0.448 78 A N -1.628 121.194 122.820 0.003 0.000 2.445 78 A HA 0.363 4.683 4.320 -0.000 0.000 0.242 78 A C 0.802 178.375 177.584 -0.017 0.000 1.075 78 A CA 0.133 52.165 52.037 -0.008 0.000 0.777 78 A CB -0.156 18.843 19.000 -0.002 0.000 1.013 78 A HN 0.640 nan 8.150 nan 0.000 0.493 79 Y N 0.824 121.069 120.300 -0.092 0.000 2.128 79 Y HA -0.079 4.471 4.550 -0.000 0.000 0.284 79 Y C 0.900 176.739 175.900 -0.102 0.000 1.154 79 Y CA 2.365 60.399 58.100 -0.110 0.000 1.149 79 Y CB 0.217 38.612 38.460 -0.107 0.000 0.976 79 Y HN 0.682 nan 8.280 nan 0.000 0.505 80 E N 0.403 120.479 120.200 -0.207 0.000 2.302 80 E HA 0.591 4.941 4.350 -0.000 0.000 0.263 80 E C -1.793 174.751 176.600 -0.093 0.000 0.897 80 E CA -0.461 55.784 56.400 -0.259 0.000 0.809 80 E CB 1.087 30.663 29.700 -0.206 0.000 1.270 80 E HN 0.294 nan 8.360 nan 0.000 0.410 81 A N 2.888 125.649 122.820 -0.100 0.000 2.574 81 A HA 0.458 4.778 4.320 -0.000 0.000 0.297 81 A C -0.506 177.041 177.584 -0.063 0.000 1.062 81 A CA -0.795 51.209 52.037 -0.055 0.000 0.686 81 A CB 1.654 20.634 19.000 -0.033 0.000 1.285 81 A HN 0.436 nan 8.150 nan 0.000 0.403 82 T N 2.615 117.140 114.554 -0.048 0.000 2.734 82 T HA 0.302 4.652 4.350 -0.000 0.000 0.269 82 T C 1.110 175.780 174.700 -0.050 0.000 0.964 82 T CA 1.243 63.312 62.100 -0.052 0.000 1.226 82 T CB -0.471 68.375 68.868 -0.038 0.000 0.910 82 T HN 1.294 nan 8.240 nan 0.000 0.534 83 S N 1.825 117.485 115.700 -0.066 0.000 2.904 83 S HA 0.079 4.549 4.470 -0.000 0.000 0.260 83 S C 1.252 175.803 174.600 -0.080 0.000 1.000 83 S CA -0.524 57.643 58.200 -0.054 0.000 1.274 83 S CB -0.250 62.928 63.200 -0.037 0.000 1.196 83 S HN 0.389 nan 8.310 nan 0.000 0.678 84 L N 3.163 124.309 121.223 -0.128 0.000 2.042 84 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 84 L C 1.783 178.526 176.870 -0.211 0.000 1.076 84 L CA 2.091 56.791 54.840 -0.233 0.000 0.749 84 L CB -1.122 40.764 42.059 -0.287 0.000 0.893 84 L HN 0.248 nan 8.230 nan 0.000 0.432 85 N N -0.137 118.499 118.700 -0.107 0.000 2.043 85 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 85 N C 1.954 177.466 175.510 0.004 0.000 1.037 85 N CA 2.175 55.204 53.050 -0.034 0.000 0.851 85 N CB -0.907 37.571 38.487 -0.016 0.000 1.027 85 N HN 0.515 nan 8.380 nan 0.000 0.422 86 V N -0.733 119.180 119.914 -0.003 0.000 2.427 86 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 86 V C 2.151 178.266 176.094 0.034 0.000 1.051 86 V CA 1.310 63.622 62.300 0.020 0.000 1.048 86 V CB -0.571 31.262 31.823 0.017 0.000 0.666 86 V HN 0.116 nan 8.190 nan 0.000 0.456 87 R N -0.452 120.058 120.500 0.015 0.000 2.062 87 R HA -0.064 4.275 4.340 -0.000 0.000 0.231 87 R C 2.443 178.807 176.300 0.107 0.000 1.136 87 R CA 2.027 58.152 56.100 0.041 0.000 0.948 87 R CB -0.679 29.621 30.300 0.000 0.000 0.845 87 R HN 0.650 nan 8.270 nan 0.000 0.430 88 H N 0.185 119.251 119.070 -0.007 0.000 2.387 88 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 88 H C 2.212 177.529 175.328 -0.019 0.000 1.099 88 H CA 1.184 57.221 56.048 -0.018 0.000 1.315 88 H CB 0.156 29.903 29.762 -0.025 0.000 1.380 88 H HN 0.130 nan 8.280 nan 0.000 0.513 89 K N 0.834 121.305 120.400 0.118 0.000 2.032 89 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 89 K C 2.072 178.691 176.600 0.031 0.000 1.048 89 K CA 1.718 58.042 56.287 0.060 0.000 0.927 89 K CB 0.037 32.568 32.500 0.052 0.000 0.712 89 K HN 0.251 nan 8.250 nan 0.000 0.441 90 M N -0.076 119.537 119.600 0.022 0.000 2.236 90 M HA -0.125 4.355 4.480 -0.000 0.000 0.266 90 M C 2.387 178.612 176.300 -0.125 0.000 1.070 90 M CA 1.297 56.566 55.300 -0.052 0.000 1.137 90 M CB -0.167 32.407 32.600 -0.044 0.000 1.378 90 M HN 0.158 nan 8.290 nan 0.000 0.426 91 Q N 0.845 120.615 119.800 -0.050 0.000 2.030 91 Q HA -0.128 4.211 4.340 -0.000 0.000 0.204 91 Q C 1.859 177.835 176.000 -0.040 0.000 0.986 91 Q CA 1.943 57.722 55.803 -0.039 0.000 0.843 91 Q CB -0.437 28.333 28.738 0.052 0.000 0.904 91 Q HN 0.332 nan 8.270 nan 0.000 0.420 92 V N 1.222 121.114 119.914 -0.038 0.000 2.332 92 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 92 V C 2.439 178.532 176.094 -0.002 0.000 1.055 92 V CA 2.113 64.396 62.300 -0.027 0.000 1.038 92 V CB -0.729 31.071 31.823 -0.039 0.000 0.651 92 V HN 0.378 nan 8.190 nan 0.000 0.450 93 K N 0.694 121.088 120.400 -0.012 0.000 2.062 93 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 93 K C 2.189 178.783 176.600 -0.011 0.000 1.051 93 K CA 1.743 58.029 56.287 -0.001 0.000 0.941 93 K CB -0.826 31.678 32.500 0.008 0.000 0.719 93 K HN 0.447 nan 8.250 nan 0.000 0.440 94 G N 1.429 110.191 108.800 -0.063 0.000 2.446 94 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.217 94 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.217 94 G C 1.662 176.557 174.900 -0.008 0.000 1.168 94 G CA 1.714 46.774 45.100 -0.067 0.000 0.771 94 G HN 0.272 nan 8.290 nan 0.000 0.551 95 V N -0.557 119.356 119.914 -0.002 0.000 2.392 95 V HA -0.006 4.114 4.120 -0.000 0.000 0.249 95 V C 2.929 179.036 176.094 0.022 0.000 1.059 95 V CA 2.117 64.431 62.300 0.023 0.000 1.051 95 V CB -1.188 30.660 31.823 0.041 0.000 0.658 95 V HN 0.430 nan 8.190 nan 0.000 0.455 96 A N 0.222 123.055 122.820 0.021 0.000 1.873 96 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 96 A C 2.181 179.772 177.584 0.011 0.000 1.186 96 A CA 1.870 53.916 52.037 0.015 0.000 0.616 96 A CB -0.677 18.334 19.000 0.020 0.000 0.823 96 A HN 0.590 nan 8.150 nan 0.000 0.442 97 E N -0.434 119.777 120.200 0.019 0.000 2.077 97 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 97 E C 1.798 178.415 176.600 0.028 0.000 0.989 97 E CA 1.024 57.439 56.400 0.025 0.000 0.800 97 E CB -0.348 29.376 29.700 0.039 0.000 0.746 97 E HN 0.383 nan 8.360 nan 0.000 0.452 98 L N -0.321 120.925 121.223 0.038 0.000 2.093 98 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 98 L C 2.128 179.013 176.870 0.025 0.000 1.085 98 L CA 2.103 56.970 54.840 0.045 0.000 0.755 98 L CB -0.938 41.160 42.059 0.066 0.000 0.904 98 L HN 0.265 nan 8.230 nan 0.000 0.435 99 G N -1.118 107.690 108.800 0.014 0.000 2.422 99 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.218 99 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.218 99 G C 1.710 176.597 174.900 -0.021 0.000 1.146 99 G CA 0.803 45.898 45.100 -0.007 0.000 0.769 99 G HN 0.392 nan 8.290 nan 0.000 0.547 100 K N 0.548 120.940 120.400 -0.013 0.000 2.026 100 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 100 K C 2.302 178.892 176.600 -0.017 0.000 1.048 100 K CA 1.656 57.932 56.287 -0.018 0.000 0.929 100 K CB -0.244 32.249 32.500 -0.012 0.000 0.713 100 K HN 0.449 nan 8.250 nan 0.000 0.439 101 E N -0.082 120.113 120.200 -0.008 0.000 2.058 101 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 101 E C 1.819 178.402 176.600 -0.027 0.000 0.997 101 E CA 1.243 57.637 56.400 -0.010 0.000 0.801 101 E CB -0.176 29.525 29.700 0.002 0.000 0.746 101 E HN 0.432 nan 8.360 nan 0.000 0.450 102 A N 1.211 124.009 122.820 -0.037 0.000 1.902 102 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 102 A C 2.414 179.952 177.584 -0.077 0.000 1.181 102 A CA 1.935 53.928 52.037 -0.073 0.000 0.623 102 A CB -0.854 18.096 19.000 -0.084 0.000 0.818 102 A HN 0.436 nan 8.150 nan 0.000 0.443 103 A N -0.167 122.615 122.820 -0.064 0.000 1.883 103 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 103 A C 2.181 179.745 177.584 -0.033 0.000 1.186 103 A CA 1.603 53.603 52.037 -0.062 0.000 0.624 103 A CB -0.691 18.276 19.000 -0.055 0.000 0.822 103 A HN 0.484 nan 8.150 nan 0.000 0.444 104 L N -0.846 120.365 121.223 -0.021 0.000 2.079 104 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 104 L C 2.608 179.478 176.870 0.000 0.000 1.081 104 L CA 1.855 56.693 54.840 -0.003 0.000 0.752 104 L CB -0.422 41.634 42.059 -0.005 0.000 0.896 104 L HN 0.389 nan 8.230 nan 0.000 0.433 105 K N -0.178 120.210 120.400 -0.020 0.000 2.097 105 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 105 K C 2.248 178.839 176.600 -0.014 0.000 1.050 105 K CA 1.242 57.516 56.287 -0.022 0.000 0.938 105 K CB -0.226 32.245 32.500 -0.048 0.000 0.718 105 K HN 0.274 nan 8.250 nan 0.000 0.442 106 A N 1.565 124.366 122.820 -0.032 0.000 1.873 106 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 106 A C 2.130 179.750 177.584 0.061 0.000 1.186 106 A CA 1.202 53.222 52.037 -0.028 0.000 0.616 106 A CB -0.593 18.350 19.000 -0.096 0.000 0.823 106 A HN 0.157 nan 8.150 nan 0.000 0.442 107 I N -0.345 120.277 120.570 0.085 0.000 2.208 107 I HA -0.302 3.867 4.170 -0.000 0.000 0.245 107 I C 2.569 178.806 176.117 0.201 0.000 1.097 107 I CA 1.949 63.385 61.300 0.227 0.000 1.363 107 I CB -0.257 37.846 38.000 0.171 0.000 1.051 107 I HN 0.416 nan 8.210 nan 0.000 0.413 108 K N 1.213 121.670 120.400 0.095 0.000 2.002 108 K HA -0.281 4.039 4.320 -0.000 0.000 0.209 108 K C 2.135 178.773 176.600 0.063 0.000 1.048 108 K CA 2.033 58.353 56.287 0.054 0.000 0.930 108 K CB -0.167 32.346 32.500 0.022 0.000 0.714 108 K HN 0.306 nan 8.250 nan 0.000 0.438 109 E N -0.331 119.913 120.200 0.073 0.000 2.085 109 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 109 E C 1.805 178.488 176.600 0.139 0.000 0.994 109 E CA 1.351 57.794 56.400 0.071 0.000 0.801 109 E CB -0.326 29.403 29.700 0.048 0.000 0.743 109 E HN 0.499 nan 8.360 nan 0.000 0.453 110 W N 0.914 122.191 121.300 -0.039 0.000 2.321 110 W HA -0.169 4.491 4.660 -0.000 0.000 0.306 110 W C 1.567 178.067 176.519 -0.030 0.000 1.217 110 W CA 2.867 60.191 57.345 -0.034 0.000 1.257 110 W CB -0.656 28.784 29.460 -0.033 0.000 1.145 110 W HN 0.343 nan 8.180 nan 0.000 0.509 111 G N -0.574 108.182 108.800 -0.074 0.000 2.176 111 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 111 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 111 G C 0.334 174.956 174.900 -0.464 0.000 0.979 111 G CA 0.356 45.316 45.100 -0.232 0.000 0.641 111 G HN 0.417 nan 8.290 nan 0.000 0.530 112 Q N 0.060 119.317 119.800 -0.906 0.000 2.297 112 Q HA 0.506 4.846 4.340 -0.000 0.000 0.268 112 Q C -2.594 173.011 176.000 -0.658 0.000 1.045 112 Q CA -1.814 53.371 55.803 -1.029 0.000 0.861 112 Q CB 1.761 29.324 28.738 -1.957 0.000 1.344 112 Q HN 0.156 nan 8.270 nan 0.000 0.452 113 P HA -0.004 nan 4.420 nan 0.000 0.268 113 P C 0.370 177.641 177.300 -0.048 0.000 1.205 113 P CA 0.054 63.056 63.100 -0.164 0.000 0.771 113 P CB 0.513 32.142 31.700 -0.119 0.000 0.858 114 K N 0.793 121.231 120.400 0.063 0.000 2.360 114 K HA -0.119 4.201 4.320 -0.000 0.000 0.201 114 K C 1.347 178.031 176.600 0.140 0.000 1.046 114 K CA 1.708 58.103 56.287 0.179 0.000 0.945 114 K CB -0.616 31.948 32.500 0.107 0.000 0.750 114 K HN 0.402 nan 8.250 nan 0.000 0.464 115 S N 1.208 116.947 115.700 0.065 0.000 2.469 115 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 115 S C 1.556 176.202 174.600 0.077 0.000 0.998 115 S CA 0.684 58.911 58.200 0.045 0.000 0.957 115 S CB -0.094 63.111 63.200 0.009 0.000 0.764 115 S HN 0.370 nan 8.310 nan 0.000 0.514 116 K N 0.432 120.914 120.400 0.137 0.000 2.444 116 K HA 0.310 4.630 4.320 -0.000 0.000 0.193 116 K C -0.095 176.699 176.600 0.325 0.000 1.024 116 K CA -0.032 56.379 56.287 0.207 0.000 1.077 116 K CB -0.053 32.548 32.500 0.169 0.000 0.833 116 K HN 0.472 nan 8.250 nan 0.000 0.517 117 I N 1.923 122.659 120.570 0.276 0.000 2.452 117 I HA -0.076 4.094 4.170 -0.000 0.000 0.287 117 I C 1.520 177.672 176.117 0.058 0.000 1.079 117 I CA 0.153 61.532 61.300 0.131 0.000 1.387 117 I CB 1.303 39.336 38.000 0.055 0.000 1.404 117 I HN 0.169 nan 8.210 nan 0.000 0.522 118 T N 1.756 116.347 114.554 0.061 0.000 3.023 118 T HA 0.172 4.522 4.350 -0.000 0.000 0.249 118 T C 0.669 175.217 174.700 -0.253 0.000 1.050 118 T CA 0.304 62.382 62.100 -0.037 0.000 1.088 118 T CB 0.140 69.055 68.868 0.078 0.000 0.946 118 T HN 0.488 nan 8.240 nan 0.000 0.480 119 H N -0.062 118.981 119.070 -0.045 0.000 2.768 119 H HA 0.689 5.245 4.556 -0.000 0.000 0.371 119 H C -1.756 173.536 175.328 -0.061 0.000 1.151 119 H CA -1.018 54.998 56.048 -0.053 0.000 1.165 119 H CB 2.578 32.338 29.762 -0.004 0.000 1.722 119 H HN 0.093 nan 8.280 nan 0.000 0.543 120 L N 3.157 124.408 121.223 0.046 0.000 2.406 120 L HA 0.468 4.807 4.340 -0.000 0.000 0.272 120 L C -1.489 175.414 176.870 0.054 0.000 0.980 120 L CA -0.326 54.518 54.840 0.007 0.000 0.831 120 L CB 1.124 43.155 42.059 -0.046 0.000 1.253 120 L HN 0.511 nan 8.230 nan 0.000 0.406 121 I N 5.856 126.471 120.570 0.075 0.000 2.389 121 I HA 0.531 4.700 4.170 -0.000 0.000 0.288 121 I C -0.841 175.317 176.117 0.068 0.000 0.999 121 I CA -0.812 60.578 61.300 0.150 0.000 1.129 121 I CB 1.874 39.991 38.000 0.194 0.000 1.288 121 I HN 0.275 nan 8.210 nan 0.000 0.444 122 V N 5.533 125.480 119.914 0.054 0.000 2.555 122 V HA 0.389 4.509 4.120 -0.000 0.000 0.302 122 V C -0.667 175.438 176.094 0.018 0.000 1.038 122 V CA -0.598 61.696 62.300 -0.011 0.000 0.887 122 V CB 2.058 33.836 31.823 -0.076 0.000 0.991 122 V HN 0.867 nan 8.190 nan 0.000 0.434 123 C N 5.867 125.170 119.300 0.005 0.000 2.397 123 C HA 0.788 5.248 4.460 -0.000 0.000 0.325 123 C C -0.348 174.619 174.990 -0.038 0.000 1.201 123 C CA -0.393 58.635 59.018 0.017 0.000 1.377 123 C CB -0.556 27.202 27.740 0.030 0.000 2.038 123 C HN 0.980 nan 8.230 nan 0.000 0.457 124 C N 6.324 125.581 119.300 -0.071 0.000 2.431 124 C HA 0.337 4.797 4.460 -0.000 0.000 0.321 124 C C 1.242 176.229 174.990 -0.006 0.000 1.202 124 C CA -0.662 58.349 59.018 -0.013 0.000 1.398 124 C CB 0.952 28.720 27.740 0.048 0.000 2.047 124 C HN 1.063 nan 8.230 nan 0.000 0.465 125 L N 3.520 124.723 121.223 -0.033 0.000 2.013 125 L HA 0.103 4.443 4.340 -0.000 0.000 0.212 125 L C 0.915 177.578 176.870 -0.345 0.000 1.073 125 L CA 2.567 57.358 54.840 -0.082 0.000 0.753 125 L CB -0.267 41.806 42.059 0.022 0.000 0.890 125 L HN 0.880 nan 8.230 nan 0.000 0.432 126 A N -3.034 119.656 122.820 -0.216 0.000 2.594 126 A HA 0.666 4.986 4.320 -0.000 0.000 0.291 126 A C 0.311 177.850 177.584 -0.075 0.000 1.105 126 A CA -0.087 51.765 52.037 -0.309 0.000 0.694 126 A CB 1.043 20.000 19.000 -0.072 0.000 1.291 126 A HN 0.898 nan 8.150 nan 0.000 0.410 127 G N -0.682 108.003 108.800 -0.191 0.000 2.188 127 G HA2 0.153 4.113 3.960 -0.000 0.000 0.112 127 G HA3 0.153 4.113 3.960 -0.000 0.000 0.112 127 G C -0.064 174.455 174.900 -0.634 0.000 1.048 127 G CA -0.189 44.733 45.100 -0.296 0.000 0.720 127 G HN 1.482 nan 8.290 nan 0.000 0.487 128 V N 0.745 120.080 119.914 -0.965 0.000 2.681 128 V HA 0.385 4.505 4.120 -0.000 0.000 0.306 128 V C 0.448 176.113 176.094 -0.715 0.000 1.077 128 V CA 1.246 62.795 62.300 -1.251 0.000 1.224 128 V CB 1.360 32.811 31.823 -0.620 0.000 0.879 128 V HN 0.528 nan 8.190 nan 0.000 0.494 129 D N 4.137 124.231 120.400 -0.509 0.000 2.663 129 D HA 0.535 5.175 4.640 -0.000 0.000 0.233 129 D C -1.004 175.267 176.300 -0.047 0.000 1.240 129 D CA -0.570 53.320 54.000 -0.183 0.000 0.774 129 D CB 1.584 42.328 40.800 -0.094 0.000 1.443 129 D HN 0.401 nan 8.370 nan 0.000 0.441 130 M N 2.894 122.465 119.600 -0.047 0.000 2.106 130 M HA 0.393 4.872 4.480 -0.000 0.000 0.288 130 M C -2.168 174.076 176.300 -0.094 0.000 0.941 130 M CA -1.491 53.784 55.300 -0.041 0.000 0.934 130 M CB 1.806 34.382 32.600 -0.040 0.000 1.551 130 M HN 0.190 nan 8.290 nan 0.000 0.437 131 P HA 0.333 nan 4.420 nan 0.000 0.272 131 P C -0.006 177.312 177.300 0.031 0.000 1.240 131 P CA -0.184 62.826 63.100 -0.151 0.000 0.791 131 P CB 0.684 32.064 31.700 -0.533 0.000 0.978 132 G N -0.587 108.294 108.800 0.135 0.000 2.531 132 G HA2 0.398 4.358 3.960 -0.000 0.000 0.281 132 G HA3 0.398 4.358 3.960 -0.000 0.000 0.281 132 G C 0.989 176.020 174.900 0.218 0.000 1.382 132 G CA -0.076 45.176 45.100 0.253 0.000 1.045 132 G HN 0.522 nan 8.290 nan 0.000 0.533 133 A N -0.302 122.633 122.820 0.191 0.000 2.019 133 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 133 A C 1.987 179.589 177.584 0.030 0.000 1.164 133 A CA 2.240 54.331 52.037 0.091 0.000 0.644 133 A CB -0.546 18.482 19.000 0.046 0.000 0.805 133 A HN 0.693 nan 8.150 nan 0.000 0.449 134 D N -1.335 119.068 120.400 0.005 0.000 2.117 134 D HA -0.241 4.399 4.640 -0.000 0.000 0.198 134 D C 1.816 178.126 176.300 0.016 0.000 0.982 134 D CA 1.588 55.578 54.000 -0.016 0.000 0.828 134 D CB -0.793 39.982 40.800 -0.043 0.000 0.967 134 D HN 0.570 nan 8.370 nan 0.000 0.464 135 Y N 1.499 121.776 120.300 -0.037 0.000 2.163 135 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 135 Y C 2.526 178.413 175.900 -0.020 0.000 1.136 135 Y CA 1.786 59.868 58.100 -0.031 0.000 1.147 135 Y CB -0.201 38.248 38.460 -0.019 0.000 0.987 135 Y HN -0.171 nan 8.280 nan 0.000 0.509 136 Q N 0.427 120.216 119.800 -0.017 0.000 2.084 136 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 136 Q C 2.442 178.358 176.000 -0.141 0.000 0.978 136 Q CA 1.908 57.656 55.803 -0.091 0.000 0.844 136 Q CB -0.600 28.166 28.738 0.046 0.000 0.898 136 Q HN 0.567 nan 8.270 nan 0.000 0.426 137 L N 0.194 121.363 121.223 -0.091 0.000 2.141 137 L HA -0.144 4.195 4.340 -0.000 0.000 0.209 137 L C 2.414 179.214 176.870 -0.117 0.000 1.094 137 L CA 1.164 55.953 54.840 -0.084 0.000 0.763 137 L CB -0.582 41.441 42.059 -0.059 0.000 0.908 137 L HN 0.198 nan 8.230 nan 0.000 0.437 138 T N -0.591 113.868 114.554 -0.158 0.000 2.746 138 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 138 T C 1.930 176.513 174.700 -0.195 0.000 1.039 138 T CA 1.022 63.024 62.100 -0.165 0.000 1.142 138 T CB 0.001 68.763 68.868 -0.178 0.000 0.866 138 T HN 0.165 nan 8.240 nan 0.000 0.444 139 K N 1.253 121.475 120.400 -0.297 0.000 2.031 139 K HA 0.173 4.493 4.320 -0.000 0.000 0.205 139 K C 2.312 178.825 176.600 -0.146 0.000 1.049 139 K CA 0.751 56.884 56.287 -0.256 0.000 0.939 139 K CB -0.900 31.382 32.500 -0.364 0.000 0.717 139 K HN 0.342 nan 8.250 nan 0.000 0.438 140 L N 0.637 121.785 121.223 -0.125 0.000 2.046 140 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 140 L C 2.178 179.014 176.870 -0.056 0.000 1.077 140 L CA 1.051 55.847 54.840 -0.073 0.000 0.747 140 L CB -0.367 41.658 42.059 -0.055 0.000 0.896 140 L HN 0.062 nan 8.230 nan 0.000 0.432 141 L N -0.987 120.199 121.223 -0.062 0.000 2.591 141 L HA 0.016 4.356 4.340 -0.000 0.000 0.228 141 L C 0.395 177.241 176.870 -0.039 0.000 1.133 141 L CA -0.078 54.737 54.840 -0.041 0.000 0.880 141 L CB -0.226 41.811 42.059 -0.037 0.000 1.033 141 L HN 0.230 nan 8.230 nan 0.000 0.450 142 D N 0.918 121.284 120.400 -0.057 0.000 2.699 142 D HA -0.193 4.447 4.640 -0.000 0.000 0.239 142 D C 0.004 176.279 176.300 -0.041 0.000 1.136 142 D CA 0.527 54.497 54.000 -0.051 0.000 0.668 142 D CB -0.956 39.823 40.800 -0.035 0.000 1.060 142 D HN 0.148 nan 8.370 nan 0.000 0.429 143 L N -0.219 120.973 121.223 -0.051 0.000 2.475 143 L HA 0.219 4.558 4.340 -0.000 0.000 0.253 143 L C 1.328 178.172 176.870 -0.043 0.000 1.198 143 L CA -0.498 54.319 54.840 -0.037 0.000 0.814 143 L CB 0.217 42.248 42.059 -0.047 0.000 1.134 143 L HN 0.123 nan 8.230 nan 0.000 0.478 144 D N 0.961 121.341 120.400 -0.034 0.000 2.493 144 D HA -0.007 4.632 4.640 -0.000 0.000 0.240 144 D C -1.753 174.515 176.300 -0.052 0.000 1.142 144 D CA -1.057 52.920 54.000 -0.038 0.000 0.872 144 D CB 1.593 42.372 40.800 -0.035 0.000 1.173 144 D HN 0.200 nan 8.370 nan 0.000 0.467 145 P HA -0.042 nan 4.420 nan 0.000 0.222 145 P C 0.570 177.840 177.300 -0.049 0.000 1.147 145 P CA 0.751 63.826 63.100 -0.043 0.000 0.790 145 P CB 0.335 32.018 31.700 -0.027 0.000 0.780 146 S N -0.967 114.697 115.700 -0.059 0.000 2.614 146 S HA 0.098 4.568 4.470 -0.000 0.000 0.230 146 S C 0.574 175.101 174.600 -0.120 0.000 0.952 146 S CA -0.354 57.799 58.200 -0.079 0.000 0.949 146 S CB -0.608 62.551 63.200 -0.067 0.000 0.786 146 S HN -0.027 nan 8.310 nan 0.000 0.478 147 V N 2.868 122.711 119.914 -0.119 0.000 2.673 147 V HA 0.121 4.241 4.120 -0.000 0.000 0.303 147 V C -0.051 175.913 176.094 -0.217 0.000 1.046 147 V CA 0.007 62.210 62.300 -0.162 0.000 1.126 147 V CB 0.460 32.215 31.823 -0.114 0.000 0.934 147 V HN 0.278 nan 8.190 nan 0.000 0.487 148 K N 7.316 127.510 120.400 -0.344 0.000 2.284 148 K HA 0.402 4.722 4.320 -0.000 0.000 0.287 148 K C -0.266 176.119 176.600 -0.358 0.000 1.081 148 K CA -0.060 55.995 56.287 -0.388 0.000 0.910 148 K CB 0.677 32.866 32.500 -0.519 0.000 1.088 148 K HN 0.646 nan 8.250 nan 0.000 0.478 149 R N 2.317 122.589 120.500 -0.381 0.000 2.540 149 R HA 0.468 4.808 4.340 -0.000 0.000 0.287 149 R C -0.658 175.312 176.300 -0.550 0.000 0.980 149 R CA -0.567 55.335 56.100 -0.331 0.000 0.966 149 R CB 1.053 31.246 30.300 -0.178 0.000 1.106 149 R HN 0.397 nan 8.270 nan 0.000 0.480 150 F N 1.743 121.631 119.950 -0.103 0.000 2.539 150 F HA 0.368 4.895 4.527 -0.000 0.000 0.318 150 F C -0.359 175.238 175.800 -0.338 0.000 1.135 150 F CA -1.047 56.808 58.000 -0.241 0.000 0.915 150 F CB 2.173 41.071 39.000 -0.169 0.000 1.176 150 F HN 0.227 nan 8.300 nan 0.000 0.440 151 M N 5.471 124.896 119.600 -0.291 0.000 2.125 151 M HA 0.533 5.013 4.480 -0.000 0.000 0.321 151 M C -2.067 173.910 176.300 -0.538 0.000 0.983 151 M CA -0.385 54.703 55.300 -0.354 0.000 0.934 151 M CB 0.625 33.072 32.600 -0.256 0.000 1.542 151 M HN 0.371 nan 8.290 nan 0.000 0.424 152 F N 5.336 125.156 119.950 -0.216 0.000 2.402 152 F HA 0.512 5.038 4.527 -0.000 0.000 0.355 152 F C -1.122 174.529 175.800 -0.248 0.000 1.123 152 F CA -0.440 57.471 58.000 -0.149 0.000 1.021 152 F CB 0.984 39.937 39.000 -0.078 0.000 1.160 152 F HN 0.429 nan 8.300 nan 0.000 0.451 153 Y N 1.928 122.338 120.300 0.183 0.000 2.409 153 Y HA 0.351 4.901 4.550 -0.000 0.000 0.339 153 Y C 0.557 176.552 175.900 0.158 0.000 1.033 153 Y CA -1.171 56.986 58.100 0.094 0.000 1.094 153 Y CB 0.749 39.273 38.460 0.108 0.000 1.210 153 Y HN 0.510 nan 8.280 nan 0.000 0.456 154 H N 2.465 121.682 119.070 0.245 0.000 2.770 154 H HA -0.196 4.359 4.556 -0.000 0.000 0.309 154 H C 0.552 175.929 175.328 0.081 0.000 1.206 154 H CA 0.912 57.044 56.048 0.141 0.000 1.147 154 H CB -1.095 28.739 29.762 0.119 0.000 1.422 154 H HN 0.712 nan 8.280 nan 0.000 0.420 155 L N -0.871 120.385 121.223 0.054 0.000 2.145 155 L HA 0.189 4.528 4.340 -0.000 0.000 0.201 155 L C 1.769 178.431 176.870 -0.345 0.000 1.075 155 L CA 1.131 55.899 54.840 -0.119 0.000 0.773 155 L CB 0.093 41.985 42.059 -0.278 0.000 0.936 155 L HN 0.629 nan 8.230 nan 0.000 0.451 156 G N -1.497 107.116 108.800 -0.312 0.000 2.447 156 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 156 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 156 G C 0.084 174.695 174.900 -0.481 0.000 1.261 156 G CA -0.393 44.528 45.100 -0.299 0.000 1.000 156 G HN 0.003 nan 8.290 nan 0.000 0.515 157 C N 0.677 119.728 119.300 -0.415 0.000 2.466 157 C HA 0.151 4.611 4.460 -0.000 0.000 0.283 157 C C 2.094 176.743 174.990 -0.569 0.000 1.472 157 C CA 1.572 60.251 59.018 -0.564 0.000 1.765 157 C CB -2.259 25.133 27.740 -0.580 0.000 1.724 157 C HN 0.604 nan 8.230 nan 0.000 0.560 158 Y N -0.664 119.479 120.300 -0.261 0.000 2.462 158 Y HA 0.517 5.067 4.550 -0.000 0.000 0.261 158 Y C 2.026 177.798 175.900 -0.214 0.000 1.146 158 Y CA 0.217 58.181 58.100 -0.228 0.000 1.283 158 Y CB -1.165 37.222 38.460 -0.120 0.000 1.090 158 Y HN 0.025 nan 8.280 nan 0.000 0.526 159 A N 1.617 124.158 122.820 -0.465 0.000 2.076 159 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 159 A C 2.423 179.934 177.584 -0.120 0.000 1.160 159 A CA 1.565 53.426 52.037 -0.294 0.000 0.653 159 A CB -1.482 17.297 19.000 -0.367 0.000 0.801 159 A HN 0.627 nan 8.150 nan 0.000 0.455 160 G N -0.432 108.297 108.800 -0.119 0.000 2.442 160 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.219 160 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.219 160 G C 1.465 176.322 174.900 -0.071 0.000 1.141 160 G CA 1.199 46.259 45.100 -0.066 0.000 0.763 160 G HN 0.673 nan 8.290 nan 0.000 0.554 161 G N -0.006 108.720 108.800 -0.124 0.000 2.403 161 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.216 161 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.216 161 G C 1.831 176.685 174.900 -0.076 0.000 1.154 161 G CA 1.596 46.627 45.100 -0.115 0.000 0.784 161 G HN 0.369 nan 8.290 nan 0.000 0.538 162 T N 1.419 115.935 114.554 -0.063 0.000 2.684 162 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 162 T C 2.705 177.298 174.700 -0.178 0.000 1.036 162 T CA 1.996 64.015 62.100 -0.135 0.000 1.148 162 T CB -0.532 68.221 68.868 -0.191 0.000 0.863 162 T HN 0.321 nan 8.240 nan 0.000 0.436 163 V N 0.280 120.120 119.914 -0.123 0.000 2.515 163 V HA -0.014 4.106 4.120 -0.000 0.000 0.250 163 V C 2.284 178.375 176.094 -0.005 0.000 1.058 163 V CA 1.344 63.610 62.300 -0.057 0.000 1.064 163 V CB -1.165 30.663 31.823 0.009 0.000 0.675 163 V HN 0.416 nan 8.190 nan 0.000 0.461 164 L N -0.061 121.183 121.223 0.034 0.000 2.109 164 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 164 L C 2.975 179.826 176.870 -0.033 0.000 1.086 164 L CA 2.023 56.880 54.840 0.027 0.000 0.760 164 L CB -0.576 41.510 42.059 0.046 0.000 0.910 164 L HN 0.309 nan 8.230 nan 0.000 0.437 165 R N 0.365 120.827 120.500 -0.064 0.000 2.096 165 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 165 R C 2.282 178.534 176.300 -0.080 0.000 1.127 165 R CA 1.464 57.514 56.100 -0.083 0.000 0.968 165 R CB -0.202 30.036 30.300 -0.103 0.000 0.861 165 R HN 0.195 nan 8.270 nan 0.000 0.440 166 L N 0.466 121.637 121.223 -0.086 0.000 2.023 166 L HA 0.067 4.407 4.340 -0.000 0.000 0.205 166 L C 2.268 179.102 176.870 -0.060 0.000 1.073 166 L CA 2.161 56.948 54.840 -0.089 0.000 0.745 166 L CB -0.898 41.111 42.059 -0.082 0.000 0.900 166 L HN 0.225 nan 8.230 nan 0.000 0.435 167 A N -0.401 122.397 122.820 -0.037 0.000 1.940 167 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 167 A C 2.459 180.007 177.584 -0.060 0.000 1.176 167 A CA 2.081 54.092 52.037 -0.044 0.000 0.631 167 A CB -0.710 18.266 19.000 -0.040 0.000 0.814 167 A HN 0.547 nan 8.150 nan 0.000 0.446 168 K N -0.537 119.834 120.400 -0.049 0.000 2.009 168 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 168 K C 1.320 177.890 176.600 -0.049 0.000 1.049 168 K CA 1.862 58.122 56.287 -0.044 0.000 0.929 168 K CB -0.266 32.209 32.500 -0.042 0.000 0.714 168 K HN 0.388 nan 8.250 nan 0.000 0.440 169 D N 0.638 121.006 120.400 -0.054 0.000 2.144 169 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 169 D C 1.986 178.253 176.300 -0.055 0.000 0.978 169 D CA 0.902 54.874 54.000 -0.047 0.000 0.833 169 D CB -0.072 40.701 40.800 -0.046 0.000 0.961 169 D HN 0.304 nan 8.370 nan 0.000 0.470 170 I N 1.178 121.699 120.570 -0.083 0.000 2.142 170 I HA -0.251 3.918 4.170 -0.000 0.000 0.240 170 I C 2.504 178.513 176.117 -0.180 0.000 1.078 170 I CA 1.101 62.304 61.300 -0.160 0.000 1.343 170 I CB -0.251 37.583 38.000 -0.276 0.000 1.046 170 I HN -0.078 nan 8.210 nan 0.000 0.405 171 A N 0.387 123.122 122.820 -0.143 0.000 1.933 171 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 171 A C 2.150 179.708 177.584 -0.045 0.000 1.175 171 A CA 1.727 53.708 52.037 -0.093 0.000 0.628 171 A CB -0.566 18.393 19.000 -0.068 0.000 0.814 171 A HN 0.485 nan 8.150 nan 0.000 0.444 172 E N -1.116 119.062 120.200 -0.037 0.000 2.371 172 E HA -0.082 4.267 4.350 -0.000 0.000 0.194 172 E C 1.252 177.847 176.600 -0.009 0.000 1.012 172 E CA 0.732 57.122 56.400 -0.016 0.000 0.860 172 E CB -0.055 29.637 29.700 -0.014 0.000 0.811 172 E HN 0.614 nan 8.360 nan 0.000 0.502 173 N N 0.398 119.089 118.700 -0.014 0.000 2.299 173 N HA 0.010 4.750 4.740 -0.000 0.000 0.187 173 N C -0.724 174.795 175.510 0.016 0.000 1.099 173 N CA 0.128 53.180 53.050 0.002 0.000 0.867 173 N CB 0.573 39.063 38.487 0.005 0.000 0.974 173 N HN -0.064 nan 8.380 nan 0.000 0.477 174 N N 1.016 119.723 118.700 0.012 0.000 2.573 174 N HA 0.041 4.781 4.740 -0.000 0.000 0.262 174 N C -1.285 174.252 175.510 0.044 0.000 1.029 174 N CA -0.365 52.712 53.050 0.044 0.000 0.882 174 N CB 1.688 40.225 38.487 0.083 0.000 1.204 174 N HN 0.144 nan 8.380 nan 0.000 0.519 175 K N 0.634 121.060 120.400 0.042 0.000 2.491 175 K HA 0.029 4.349 4.320 -0.000 0.000 0.279 175 K C 1.087 177.720 176.600 0.055 0.000 1.026 175 K CA 1.241 57.552 56.287 0.041 0.000 1.070 175 K CB 0.073 32.593 32.500 0.034 0.000 0.887 175 K HN 0.761 nan 8.250 nan 0.000 0.481 176 G N 2.159 110.994 108.800 0.058 0.000 2.205 176 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.261 176 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.261 176 G C 0.199 175.161 174.900 0.103 0.000 0.980 176 G CA 0.166 45.312 45.100 0.077 0.000 0.632 176 G HN 0.974 nan 8.290 nan 0.000 0.533 177 A N 0.343 123.222 122.820 0.098 0.000 2.540 177 A HA 0.565 4.884 4.320 -0.000 0.000 0.239 177 A C 0.678 178.318 177.584 0.093 0.000 1.061 177 A CA 0.578 52.694 52.037 0.133 0.000 0.758 177 A CB 0.223 19.261 19.000 0.065 0.000 0.991 177 A HN 0.385 nan 8.150 nan 0.000 0.502 178 R N 2.124 122.696 120.500 0.120 0.000 2.435 178 R HA 0.415 4.755 4.340 -0.000 0.000 0.308 178 R C -1.428 174.833 176.300 -0.066 0.000 0.975 178 R CA -0.527 55.571 56.100 -0.002 0.000 0.867 178 R CB 1.359 31.720 30.300 0.101 0.000 1.171 178 R HN 0.461 nan 8.270 nan 0.000 0.470 179 V N 4.585 124.416 119.914 -0.139 0.000 2.407 179 V HA 0.340 4.460 4.120 -0.000 0.000 0.278 179 V C 0.006 175.973 176.094 -0.212 0.000 1.037 179 V CA -0.936 61.301 62.300 -0.104 0.000 0.900 179 V CB 1.583 33.356 31.823 -0.084 0.000 0.983 179 V HN 0.460 nan 8.190 nan 0.000 0.459 180 L N 7.213 128.336 121.223 -0.167 0.000 2.272 180 L HA 0.625 4.965 4.340 -0.000 0.000 0.289 180 L C -0.476 176.309 176.870 -0.142 0.000 1.032 180 L CA 0.300 55.018 54.840 -0.204 0.000 0.810 180 L CB 0.804 42.761 42.059 -0.170 0.000 1.205 180 L HN 0.526 nan 8.230 nan 0.000 0.422 181 I N 5.639 126.095 120.570 -0.191 0.000 2.404 181 I HA 0.486 4.656 4.170 -0.000 0.000 0.293 181 I C -0.877 175.108 176.117 -0.220 0.000 0.992 181 I CA -0.877 60.312 61.300 -0.184 0.000 1.149 181 I CB 1.930 39.772 38.000 -0.264 0.000 1.315 181 I HN 0.271 nan 8.210 nan 0.000 0.446 182 V N 5.449 125.273 119.914 -0.150 0.000 2.447 182 V HA 0.250 4.370 4.120 -0.000 0.000 0.292 182 V C -0.678 175.362 176.094 -0.091 0.000 1.021 182 V CA -0.509 61.710 62.300 -0.134 0.000 0.850 182 V CB 1.619 33.389 31.823 -0.088 0.000 1.005 182 V HN 0.806 nan 8.190 nan 0.000 0.426 183 C N 3.675 122.922 119.300 -0.089 0.000 2.239 183 C HA 0.606 5.066 4.460 -0.000 0.000 0.323 183 C C 0.796 175.803 174.990 0.030 0.000 1.205 183 C CA -0.328 58.688 59.018 -0.003 0.000 1.584 183 C CB 0.385 28.174 27.740 0.081 0.000 2.201 183 C HN 0.832 nan 8.230 nan 0.000 0.475 184 S N 3.462 119.175 115.700 0.022 0.000 2.594 184 S HA 0.385 4.855 4.470 -0.000 0.000 0.322 184 S C -0.598 174.031 174.600 0.047 0.000 1.085 184 S CA -0.317 57.907 58.200 0.041 0.000 1.116 184 S CB 0.082 63.296 63.200 0.023 0.000 0.979 184 S HN 0.733 nan 8.310 nan 0.000 0.465 185 E N 4.634 124.874 120.200 0.066 0.000 2.145 185 E HA 0.398 4.748 4.350 -0.000 0.000 0.270 185 E C -0.648 175.995 176.600 0.073 0.000 0.906 185 E CA -0.340 56.096 56.400 0.060 0.000 0.761 185 E CB 1.607 31.341 29.700 0.056 0.000 1.116 185 E HN 0.622 nan 8.360 nan 0.000 0.408 186 M N 1.305 120.947 119.600 0.071 0.000 2.395 186 M HA 0.211 4.691 4.480 -0.000 0.000 0.307 186 M C 0.557 176.919 176.300 0.104 0.000 1.091 186 M CA -0.552 54.798 55.300 0.084 0.000 0.919 186 M CB 2.259 34.887 32.600 0.047 0.000 1.662 186 M HN 0.368 nan 8.290 nan 0.000 0.440 187 T N -3.201 111.434 114.554 0.134 0.000 3.145 187 T HA 0.086 4.436 4.350 -0.000 0.000 0.255 187 T C 1.074 175.894 174.700 0.201 0.000 1.039 187 T CA 0.031 62.233 62.100 0.170 0.000 0.928 187 T CB -0.438 68.537 68.868 0.179 0.000 1.029 187 T HN 0.657 nan 8.240 nan 0.000 0.554 188 T N 2.118 116.770 114.554 0.162 0.000 2.833 188 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 188 T C 1.973 176.769 174.700 0.159 0.000 1.054 188 T CA 1.756 63.955 62.100 0.163 0.000 1.135 188 T CB -0.579 68.349 68.868 0.099 0.000 0.869 188 T HN 0.474 nan 8.240 nan 0.000 0.466 189 T N 1.159 115.794 114.554 0.134 0.000 2.995 189 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 189 T C 2.071 176.820 174.700 0.082 0.000 1.091 189 T CA 1.170 63.335 62.100 0.107 0.000 1.128 189 T CB -0.386 68.562 68.868 0.134 0.000 0.891 189 T HN 0.746 nan 8.240 nan 0.000 0.492 190 C N -0.350 119.027 119.300 0.127 0.000 3.183 190 C HA 0.542 5.002 4.460 -0.000 0.000 0.285 190 C C 0.565 175.636 174.990 0.134 0.000 1.313 190 C CA -1.637 57.434 59.018 0.090 0.000 1.711 190 C CB -2.001 25.814 27.740 0.125 0.000 2.135 190 C HN 0.334 nan 8.230 nan 0.000 0.651 191 F N 4.546 124.537 119.950 0.070 0.000 2.504 191 F HA 0.536 5.063 4.527 -0.000 0.000 0.369 191 F C 0.627 176.467 175.800 0.065 0.000 1.082 191 F CA 0.055 58.116 58.000 0.101 0.000 1.216 191 F CB 0.406 39.484 39.000 0.130 0.000 1.108 191 F HN 0.509 nan 8.300 nan 0.000 0.554 192 R N 4.215 124.470 120.500 -0.408 0.000 2.692 192 R HA 0.626 4.966 4.340 -0.000 0.000 0.269 192 R C -0.584 175.542 176.300 -0.290 0.000 1.030 192 R CA -0.929 55.042 56.100 -0.216 0.000 0.882 192 R CB 0.521 30.712 30.300 -0.181 0.000 1.250 192 R HN 0.805 nan 8.270 nan 0.000 0.465 193 G N 1.265 109.955 108.800 -0.183 0.000 2.667 193 G HA2 0.368 4.327 3.960 -0.000 0.000 0.250 193 G HA3 0.368 4.327 3.960 -0.000 0.000 0.250 193 G C -2.152 172.660 174.900 -0.146 0.000 1.212 193 G CA -1.049 43.862 45.100 -0.315 0.000 0.874 193 G HN 0.543 nan 8.290 nan 0.000 0.561 194 P HA 0.302 nan 4.420 nan 0.000 0.279 194 P C -0.769 176.431 177.300 -0.168 0.000 1.252 194 P CA -0.282 62.684 63.100 -0.223 0.000 0.811 194 P CB 1.866 33.272 31.700 -0.490 0.000 1.035 195 S N 0.161 115.757 115.700 -0.175 0.000 2.619 195 S HA 0.180 4.650 4.470 -0.000 0.000 0.280 195 S C 0.796 175.330 174.600 -0.111 0.000 1.150 195 S CA -0.539 57.537 58.200 -0.207 0.000 0.978 195 S CB 0.854 63.720 63.200 -0.557 0.000 1.041 195 S HN 0.347 nan 8.310 nan 0.000 0.485 196 E N 1.847 122.010 120.200 -0.062 0.000 2.204 196 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 196 E C 1.170 177.710 176.600 -0.100 0.000 0.990 196 E CA 1.582 57.958 56.400 -0.040 0.000 0.821 196 E CB -0.078 29.615 29.700 -0.011 0.000 0.750 196 E HN 0.816 nan 8.360 nan 0.000 0.477 197 T N -1.192 113.249 114.554 -0.189 0.000 3.235 197 T HA 0.065 4.415 4.350 -0.000 0.000 0.251 197 T C 0.176 174.440 174.700 -0.726 0.000 1.060 197 T CA -0.179 61.698 62.100 -0.371 0.000 0.949 197 T CB -0.013 68.625 68.868 -0.383 0.000 1.020 197 T HN 0.032 nan 8.240 nan 0.000 0.564 198 H N 0.718 119.676 119.070 -0.187 0.000 2.996 198 H HA 0.432 4.987 4.556 -0.000 0.000 0.368 198 H C -0.529 174.763 175.328 -0.060 0.000 1.185 198 H CA -0.975 54.975 56.048 -0.163 0.000 1.160 198 H CB 2.184 31.686 29.762 -0.434 0.000 1.820 198 H HN 0.173 nan 8.280 nan 0.000 0.547 199 L N -1.692 119.619 121.223 0.146 0.000 3.521 199 L HA 0.408 4.747 4.340 -0.000 0.000 0.323 199 L C 0.177 177.158 176.870 0.186 0.000 1.268 199 L CA 0.007 54.932 54.840 0.142 0.000 1.064 199 L CB 0.222 42.339 42.059 0.097 0.000 1.455 199 L HN 0.256 nan 8.230 nan 0.000 0.622 200 D N 0.193 120.743 120.400 0.250 0.000 2.566 200 D HA 0.090 4.730 4.640 -0.000 0.000 0.253 200 D C 1.892 178.339 176.300 0.245 0.000 0.992 200 D CA 1.383 55.550 54.000 0.278 0.000 0.940 200 D CB 0.271 41.334 40.800 0.439 0.000 1.095 200 D HN 0.213 nan 8.370 nan 0.000 0.480 201 S N 0.664 116.525 115.700 0.267 0.000 2.442 201 S HA -0.130 4.340 4.470 -0.000 0.000 0.236 201 S C 1.817 176.518 174.600 0.167 0.000 1.007 201 S CA 0.572 58.898 58.200 0.209 0.000 0.965 201 S CB -0.167 63.186 63.200 0.254 0.000 0.773 201 S HN 0.250 nan 8.310 nan 0.000 0.504 202 M N 0.876 120.587 119.600 0.185 0.000 2.229 202 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 202 M C 1.573 178.010 176.300 0.229 0.000 1.063 202 M CA 1.393 56.801 55.300 0.179 0.000 1.114 202 M CB -0.205 32.534 32.600 0.231 0.000 1.387 202 M HN 0.259 nan 8.290 nan 0.000 0.420 203 I N -0.341 120.339 120.570 0.184 0.000 2.252 203 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 203 I C 2.472 178.647 176.117 0.098 0.000 1.102 203 I CA 1.294 62.676 61.300 0.137 0.000 1.385 203 I CB -1.027 37.036 38.000 0.105 0.000 1.064 203 I HN 0.442 nan 8.210 nan 0.000 0.414 204 G N 0.294 109.154 108.800 0.100 0.000 2.432 204 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 204 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 204 G C 1.519 176.452 174.900 0.055 0.000 1.135 204 G CA 0.304 45.450 45.100 0.077 0.000 0.767 204 G HN 0.304 nan 8.290 nan 0.000 0.550 205 Q N 0.325 120.154 119.800 0.048 0.000 2.364 205 Q HA 0.100 4.440 4.340 -0.000 0.000 0.207 205 Q C 2.498 178.566 176.000 0.113 0.000 0.970 205 Q CA 1.150 56.944 55.803 -0.014 0.000 0.888 205 Q CB -0.249 28.271 28.738 -0.363 0.000 0.951 205 Q HN 0.523 nan 8.270 nan 0.000 0.469 206 A N 0.335 123.231 122.820 0.127 0.000 2.140 206 A HA 0.121 4.441 4.320 -0.000 0.000 0.209 206 A C 1.837 179.339 177.584 -0.136 0.000 1.181 206 A CA 0.322 52.339 52.037 -0.034 0.000 0.824 206 A CB 0.022 18.932 19.000 -0.150 0.000 0.879 206 A HN 0.383 nan 8.150 nan 0.000 0.480 207 I N -3.787 116.733 120.570 -0.084 0.000 4.032 207 I HA 0.361 4.531 4.170 -0.000 0.000 0.313 207 I C -0.068 175.996 176.117 -0.088 0.000 1.272 207 I CA -0.161 61.082 61.300 -0.094 0.000 1.307 207 I CB 0.002 37.962 38.000 -0.067 0.000 1.155 207 I HN -0.094 nan 8.210 nan 0.000 0.431 208 L N 3.312 124.499 121.223 -0.059 0.000 2.360 208 L HA 0.544 4.884 4.340 -0.000 0.000 0.276 208 L C 0.516 177.363 176.870 -0.039 0.000 1.121 208 L CA -0.138 54.685 54.840 -0.029 0.000 0.845 208 L CB 0.635 42.709 42.059 0.025 0.000 1.143 208 L HN 0.284 nan 8.230 nan 0.000 0.452 209 G N 1.846 110.633 108.800 -0.022 0.000 2.600 209 G HA2 0.525 4.484 3.960 -0.000 0.000 0.303 209 G HA3 0.525 4.484 3.960 -0.000 0.000 0.303 209 G C -1.438 173.489 174.900 0.044 0.000 1.253 209 G CA -0.518 44.581 45.100 -0.002 0.000 0.974 209 G HN 0.445 nan 8.290 nan 0.000 0.483 210 D N -0.836 119.623 120.400 0.097 0.000 2.181 210 D HA 0.696 5.336 4.640 -0.000 0.000 0.248 210 D C 0.422 176.784 176.300 0.103 0.000 1.020 210 D CA 0.356 54.425 54.000 0.113 0.000 0.891 210 D CB 1.793 42.691 40.800 0.163 0.000 1.187 210 D HN 0.799 nan 8.370 nan 0.000 0.443 211 G N -0.999 107.854 108.800 0.089 0.000 2.377 211 G HA2 0.590 4.550 3.960 -0.000 0.000 0.297 211 G HA3 0.590 4.550 3.960 -0.000 0.000 0.297 211 G C -1.890 173.125 174.900 0.191 0.000 1.547 211 G CA -0.425 44.748 45.100 0.122 0.000 0.833 211 G HN 0.555 nan 8.290 nan 0.000 0.583 212 A N -0.555 122.424 122.820 0.265 0.000 2.401 212 A HA 1.086 5.405 4.320 -0.000 0.000 0.310 212 A C -0.063 177.613 177.584 0.154 0.000 1.075 212 A CA 0.041 52.184 52.037 0.178 0.000 0.746 212 A CB 1.797 20.843 19.000 0.077 0.000 1.277 212 A HN 2.485 nan 8.150 nan 0.000 0.425 213 A N 0.381 123.239 122.820 0.064 0.000 2.449 213 A HA 0.910 5.230 4.320 -0.000 0.000 0.302 213 A C -0.361 177.094 177.584 -0.215 0.000 1.048 213 A CA 0.064 52.039 52.037 -0.104 0.000 0.708 213 A CB 1.442 20.471 19.000 0.048 0.000 1.274 213 A HN 2.445 nan 8.150 nan 0.000 0.410 214 A N 0.902 123.563 122.820 -0.265 0.000 2.414 214 A HA 0.872 5.192 4.320 -0.000 0.000 0.306 214 A C -0.463 176.928 177.584 -0.322 0.000 1.054 214 A CA -0.089 51.778 52.037 -0.284 0.000 0.724 214 A CB 1.451 20.342 19.000 -0.182 0.000 1.267 214 A HN 2.340 nan 8.150 nan 0.000 0.418 215 V N -0.468 119.228 119.914 -0.363 0.000 3.049 215 V HA 0.763 4.883 4.120 -0.000 0.000 0.309 215 V C -1.170 174.749 176.094 -0.292 0.000 1.148 215 V CA -0.936 61.182 62.300 -0.304 0.000 0.990 215 V CB 1.871 33.490 31.823 -0.341 0.000 1.039 215 V HN 0.692 nan 8.190 nan 0.000 0.430 216 I N 3.003 123.396 120.570 -0.295 0.000 2.354 216 I HA 0.626 4.796 4.170 -0.000 0.000 0.292 216 I C -0.348 175.581 176.117 -0.314 0.000 0.989 216 I CA -0.559 60.472 61.300 -0.447 0.000 1.188 216 I CB 1.672 39.189 38.000 -0.805 0.000 1.342 216 I HN 0.551 nan 8.210 nan 0.000 0.457 217 V N 5.028 124.779 119.914 -0.272 0.000 2.604 217 V HA 0.925 5.044 4.120 -0.000 0.000 0.305 217 V C 0.235 176.247 176.094 -0.137 0.000 1.043 217 V CA -0.411 61.797 62.300 -0.152 0.000 0.888 217 V CB 1.989 33.752 31.823 -0.099 0.000 0.995 217 V HN 0.966 nan 8.190 nan 0.000 0.429 218 G N 2.441 111.200 108.800 -0.069 0.000 2.703 218 G HA2 0.743 4.703 3.960 -0.000 0.000 0.294 218 G HA3 0.743 4.703 3.960 -0.000 0.000 0.294 218 G C -1.163 173.741 174.900 0.007 0.000 1.451 218 G CA -0.041 45.045 45.100 -0.024 0.000 0.869 218 G HN 1.032 nan 8.290 nan 0.000 0.516 219 A N 0.445 123.273 122.820 0.014 0.000 2.282 219 A HA 0.751 5.070 4.320 -0.000 0.000 0.319 219 A C 0.382 177.986 177.584 0.033 0.000 1.121 219 A CA 0.358 52.407 52.037 0.019 0.000 0.836 219 A CB 0.800 19.807 19.000 0.010 0.000 1.146 219 A HN 1.713 nan 8.150 nan 0.000 0.494 220 D N -0.022 120.396 120.400 0.030 0.000 2.927 220 D HA -0.097 4.543 4.640 -0.000 0.000 0.236 220 D C -2.038 174.287 176.300 0.043 0.000 1.163 220 D CA 0.738 54.757 54.000 0.031 0.000 0.801 220 D CB -0.732 40.086 40.800 0.029 0.000 0.975 220 D HN 0.404 nan 8.370 nan 0.000 0.413 221 P HA 0.117 nan 4.420 nan 0.000 0.268 221 P C -0.239 177.086 177.300 0.041 0.000 1.205 221 P CA -0.116 63.020 63.100 0.059 0.000 0.771 221 P CB 0.734 32.465 31.700 0.052 0.000 0.858 222 D N 2.955 123.381 120.400 0.044 0.000 2.453 222 D HA 0.067 4.706 4.640 -0.000 0.000 0.223 222 D C 1.240 177.543 176.300 0.004 0.000 1.183 222 D CA -0.239 53.770 54.000 0.016 0.000 0.933 222 D CB -0.210 40.591 40.800 0.002 0.000 1.038 222 D HN 0.234 nan 8.370 nan 0.000 0.513 223 L N 2.634 123.858 121.223 0.001 0.000 2.551 223 L HA -0.142 4.198 4.340 -0.000 0.000 0.230 223 L C 2.203 179.063 176.870 -0.017 0.000 1.163 223 L CA 1.258 56.094 54.840 -0.007 0.000 0.826 223 L CB -0.627 41.427 42.059 -0.009 0.000 0.943 223 L HN 0.451 nan 8.230 nan 0.000 0.452 224 T N -5.071 109.469 114.554 -0.023 0.000 3.067 224 T HA -0.016 4.334 4.350 -0.000 0.000 0.261 224 T C 1.378 176.052 174.700 -0.043 0.000 1.110 224 T CA 0.881 62.963 62.100 -0.031 0.000 1.113 224 T CB 0.648 69.497 68.868 -0.032 0.000 0.917 224 T HN 0.200 nan 8.240 nan 0.000 0.499 225 V N -0.572 119.312 119.914 -0.050 0.000 3.165 225 V HA 0.369 4.489 4.120 -0.000 0.000 0.231 225 V C -0.215 175.839 176.094 -0.066 0.000 1.365 225 V CA -0.248 62.005 62.300 -0.078 0.000 1.286 225 V CB 0.771 32.519 31.823 -0.126 0.000 1.081 225 V HN 0.401 nan 8.190 nan 0.000 0.477 226 E N 1.441 121.624 120.200 -0.029 0.000 2.343 226 E HA 0.486 4.835 4.350 -0.000 0.000 0.269 226 E C -0.785 175.837 176.600 0.038 0.000 1.047 226 E CA -0.392 56.034 56.400 0.044 0.000 0.874 226 E CB 1.019 30.795 29.700 0.125 0.000 1.033 226 E HN 0.345 nan 8.360 nan 0.000 0.409 227 R N 2.996 123.529 120.500 0.054 0.000 2.472 227 R HA 0.285 4.625 4.340 -0.000 0.000 0.294 227 R C -2.566 173.734 176.300 -0.002 0.000 1.243 227 R CA -1.909 54.197 56.100 0.010 0.000 1.023 227 R CB 1.197 31.492 30.300 -0.008 0.000 1.157 227 R HN 0.318 nan 8.270 nan 0.000 0.530 228 P HA 0.020 nan 4.420 nan 0.000 0.266 228 P C 0.111 177.339 177.300 -0.120 0.000 1.193 228 P CA 0.328 63.403 63.100 -0.041 0.000 0.770 228 P CB 0.827 32.503 31.700 -0.039 0.000 0.836 229 I N -0.299 120.178 120.570 -0.155 0.000 3.739 229 I HA 0.211 4.381 4.170 -0.000 0.000 0.272 229 I C 0.049 175.755 176.117 -0.685 0.000 1.167 229 I CA 0.488 61.557 61.300 -0.385 0.000 1.386 229 I CB 0.220 38.077 38.000 -0.238 0.000 1.490 229 I HN 0.153 nan 8.210 nan 0.000 0.452 230 F N 0.750 120.699 119.950 -0.002 0.000 2.601 230 F HA 0.420 4.946 4.527 -0.000 0.000 0.309 230 F C -0.405 175.412 175.800 0.028 0.000 1.089 230 F CA -0.939 57.077 58.000 0.025 0.000 0.940 230 F CB 1.638 40.681 39.000 0.071 0.000 1.273 230 F HN -0.196 nan 8.300 nan 0.000 0.450 231 E N 2.630 122.978 120.200 0.246 0.000 2.191 231 E HA 0.508 4.858 4.350 -0.000 0.000 0.278 231 E C -1.126 175.554 176.600 0.132 0.000 0.972 231 E CA -0.741 55.740 56.400 0.135 0.000 0.804 231 E CB 1.786 31.532 29.700 0.077 0.000 1.110 231 E HN 0.441 nan 8.360 nan 0.000 0.394 232 L N 3.891 125.161 121.223 0.080 0.000 2.282 232 L HA 0.143 4.483 4.340 -0.000 0.000 0.287 232 L C 0.951 177.840 176.870 0.031 0.000 1.075 232 L CA -0.373 54.490 54.840 0.038 0.000 0.839 232 L CB 0.538 42.605 42.059 0.013 0.000 1.219 232 L HN 0.501 nan 8.230 nan 0.000 0.434 233 V N 1.236 121.177 119.914 0.045 0.000 2.346 233 V HA -0.051 4.069 4.120 -0.000 0.000 0.244 233 V C 1.055 177.139 176.094 -0.017 0.000 1.037 233 V CA 1.363 63.701 62.300 0.063 0.000 1.029 233 V CB 0.053 31.984 31.823 0.181 0.000 0.663 233 V HN 0.892 nan 8.190 nan 0.000 0.454 234 S N -0.762 114.886 115.700 -0.086 0.000 2.570 234 S HA 0.659 5.128 4.470 -0.000 0.000 0.270 234 S C -0.669 173.832 174.600 -0.166 0.000 1.149 234 S CA -0.084 58.038 58.200 -0.130 0.000 0.837 234 S CB 2.326 65.420 63.200 -0.177 0.000 1.124 234 S HN 0.493 nan 8.310 nan 0.000 0.465 235 T N -1.497 112.966 114.554 -0.151 0.000 2.909 235 T HA 0.916 5.266 4.350 -0.000 0.000 0.299 235 T C -0.512 174.099 174.700 -0.149 0.000 1.073 235 T CA -0.526 61.479 62.100 -0.158 0.000 0.999 235 T CB 1.312 70.106 68.868 -0.124 0.000 1.098 235 T HN 1.890 nan 8.240 nan 0.000 0.477 236 A N 1.576 124.303 122.820 -0.155 0.000 2.572 236 A HA 0.843 5.163 4.320 -0.000 0.000 0.295 236 A C -1.270 176.245 177.584 -0.116 0.000 1.072 236 A CA -0.861 51.099 52.037 -0.128 0.000 0.691 236 A CB 2.178 21.099 19.000 -0.130 0.000 1.291 236 A HN 0.991 nan 8.150 nan 0.000 0.404 237 Q N 0.286 120.023 119.800 -0.105 0.000 2.345 237 Q HA 0.699 5.039 4.340 -0.000 0.000 0.275 237 Q C -1.427 174.513 176.000 -0.100 0.000 1.063 237 Q CA -0.339 55.393 55.803 -0.119 0.000 0.819 237 Q CB 2.451 31.098 28.738 -0.152 0.000 1.356 237 Q HN 0.934 nan 8.270 nan 0.000 0.418 238 T N 2.541 117.038 114.554 -0.096 0.000 2.821 238 T HA 0.568 4.918 4.350 -0.000 0.000 0.306 238 T C -1.478 173.175 174.700 -0.078 0.000 1.313 238 T CA -0.462 61.594 62.100 -0.072 0.000 1.012 238 T CB 1.103 69.946 68.868 -0.040 0.000 1.298 238 T HN 0.536 nan 8.240 nan 0.000 0.502 239 I N 2.990 123.525 120.570 -0.059 0.000 2.339 239 I HA 0.392 4.561 4.170 -0.000 0.000 0.290 239 I C 0.174 176.277 176.117 -0.024 0.000 0.994 239 I CA -1.013 60.259 61.300 -0.048 0.000 1.191 239 I CB 1.843 39.820 38.000 -0.038 0.000 1.343 239 I HN 0.347 nan 8.210 nan 0.000 0.458 240 V N 8.714 128.617 119.914 -0.018 0.000 2.540 240 V HA 0.033 4.153 4.120 -0.000 0.000 0.297 240 V C -1.944 174.151 176.094 0.001 0.000 1.024 240 V CA -0.977 61.315 62.300 -0.013 0.000 1.105 240 V CB -0.049 31.762 31.823 -0.020 0.000 0.938 240 V HN 0.588 nan 8.190 nan 0.000 0.482 241 P HA 0.115 nan 4.420 nan 0.000 0.267 241 P C 0.222 177.537 177.300 0.025 0.000 1.200 241 P CA 0.106 63.213 63.100 0.011 0.000 0.772 241 P CB 0.222 31.925 31.700 0.005 0.000 0.855 242 E N 0.271 120.495 120.200 0.040 0.000 2.328 242 E HA -0.208 4.142 4.350 -0.000 0.000 0.233 242 E C 0.164 176.817 176.600 0.088 0.000 1.219 242 E CA 1.348 57.787 56.400 0.065 0.000 0.717 242 E CB -1.999 27.732 29.700 0.051 0.000 1.210 242 E HN 0.453 nan 8.360 nan 0.000 0.381 243 S N -1.892 113.860 115.700 0.088 0.000 2.629 243 S HA 0.092 4.561 4.470 -0.000 0.000 0.236 243 S C 0.359 175.004 174.600 0.075 0.000 1.010 243 S CA -0.321 57.923 58.200 0.073 0.000 0.981 243 S CB 0.087 63.302 63.200 0.025 0.000 0.919 243 S HN 0.444 nan 8.310 nan 0.000 0.514 244 H N 2.240 121.327 119.070 0.029 0.000 3.125 244 H HA 0.387 4.943 4.556 -0.000 0.000 0.310 244 H C 1.592 176.919 175.328 -0.001 0.000 0.980 244 H CA 1.678 57.739 56.048 0.020 0.000 1.422 244 H CB -0.140 29.651 29.762 0.047 0.000 1.432 244 H HN 0.464 nan 8.280 nan 0.000 0.577 245 G N 2.672 111.126 108.800 -0.576 0.000 2.184 245 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.264 245 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.264 245 G C 1.387 175.757 174.900 -0.884 0.000 0.975 245 G CA 0.735 45.488 45.100 -0.579 0.000 0.642 245 G HN 1.046 nan 8.290 nan 0.000 0.536 246 A N -0.558 121.754 122.820 -0.846 0.000 1.933 246 A HA 0.415 4.735 4.320 -0.000 0.000 0.218 246 A C 1.206 178.479 177.584 -0.518 0.000 1.175 246 A CA 1.567 53.000 52.037 -1.007 0.000 0.628 246 A CB -0.031 18.778 19.000 -0.319 0.000 0.814 246 A HN 0.941 nan 8.150 nan 0.000 0.444 247 I N 0.147 120.559 120.570 -0.264 0.000 2.468 247 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 247 I C -1.152 174.960 176.117 -0.008 0.000 1.038 247 I CA -0.215 61.039 61.300 -0.077 0.000 1.083 247 I CB 1.708 39.698 38.000 -0.017 0.000 1.223 247 I HN 0.226 nan 8.210 nan 0.000 0.443 248 E N 4.193 124.444 120.200 0.085 0.000 2.317 248 E HA 0.721 5.070 4.350 -0.000 0.000 0.270 248 E C -0.602 176.100 176.600 0.169 0.000 0.885 248 E CA -0.947 55.509 56.400 0.094 0.000 0.760 248 E CB 3.147 32.948 29.700 0.168 0.000 1.227 248 E HN 0.689 nan 8.360 nan 0.000 0.434 249 G N 1.602 110.356 108.800 -0.077 0.000 2.687 249 G HA2 0.542 4.502 3.960 -0.000 0.000 0.301 249 G HA3 0.542 4.502 3.960 -0.000 0.000 0.301 249 G C -1.554 173.056 174.900 -0.483 0.000 1.416 249 G CA -0.453 44.520 45.100 -0.211 0.000 1.005 249 G HN 0.403 nan 8.290 nan 0.000 0.509 250 H N 0.601 119.538 119.070 -0.221 0.000 2.600 250 H HA 0.461 5.017 4.556 -0.000 0.000 0.357 250 H C -0.736 174.463 175.328 -0.215 0.000 1.106 250 H CA -0.748 55.204 56.048 -0.160 0.000 1.193 250 H CB 2.470 32.192 29.762 -0.067 0.000 1.594 250 H HN 0.465 nan 8.280 nan 0.000 0.526 251 L N 3.800 124.947 121.223 -0.126 0.000 2.268 251 L HA 0.307 4.647 4.340 -0.000 0.000 0.289 251 L C -1.403 175.413 176.870 -0.090 0.000 1.064 251 L CA -0.138 54.616 54.840 -0.144 0.000 0.824 251 L CB -0.656 41.261 42.059 -0.238 0.000 1.202 251 L HN 0.439 nan 8.230 nan 0.000 0.433 252 L N 3.393 124.559 121.223 -0.095 0.000 2.299 252 L HA 0.437 4.777 4.340 -0.000 0.000 0.268 252 L C 1.390 178.192 176.870 -0.114 0.000 1.012 252 L CA -0.193 54.594 54.840 -0.088 0.000 0.816 252 L CB 0.868 42.876 42.059 -0.085 0.000 1.355 252 L HN 0.519 nan 8.230 nan 0.000 0.457 253 E N -0.491 119.650 120.200 -0.098 0.000 2.333 253 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 253 E C 1.026 177.557 176.600 -0.115 0.000 1.007 253 E CA 1.162 57.501 56.400 -0.102 0.000 0.845 253 E CB 0.025 29.681 29.700 -0.073 0.000 0.766 253 E HN 0.608 nan 8.360 nan 0.000 0.507 254 S N -0.661 114.962 115.700 -0.128 0.000 2.557 254 S HA 0.419 4.889 4.470 -0.000 0.000 0.223 254 S C 0.810 175.319 174.600 -0.151 0.000 0.969 254 S CA -0.149 57.963 58.200 -0.146 0.000 0.927 254 S CB 0.607 63.691 63.200 -0.193 0.000 0.806 254 S HN 0.335 nan 8.310 nan 0.000 0.489 255 G N 1.012 109.722 108.800 -0.150 0.000 2.526 255 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.250 255 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.250 255 G C -0.999 173.820 174.900 -0.135 0.000 1.289 255 G CA -0.508 44.510 45.100 -0.135 0.000 0.947 255 G HN 0.738 nan 8.290 nan 0.000 0.517 256 L N 0.802 121.957 121.223 -0.114 0.000 2.331 256 L HA 0.740 5.080 4.340 -0.000 0.000 0.278 256 L C 0.638 177.309 176.870 -0.330 0.000 1.106 256 L CA 0.548 55.264 54.840 -0.206 0.000 0.824 256 L CB 1.354 43.319 42.059 -0.156 0.000 1.142 256 L HN 1.188 nan 8.230 nan 0.000 0.443 257 S N 4.417 119.864 115.700 -0.422 0.000 2.532 257 S HA 0.718 5.188 4.470 -0.000 0.000 0.299 257 S C -0.977 173.252 174.600 -0.618 0.000 1.105 257 S CA -0.496 57.450 58.200 -0.424 0.000 1.018 257 S CB 0.409 63.446 63.200 -0.271 0.000 1.021 257 S HN 0.364 nan 8.310 nan 0.000 0.483 258 F N 3.375 123.145 119.950 -0.301 0.000 2.507 258 F HA 0.575 5.102 4.527 -0.000 0.000 0.327 258 F C 0.491 176.015 175.800 -0.459 0.000 1.068 258 F CA -0.578 57.260 58.000 -0.270 0.000 0.965 258 F CB 1.531 40.481 39.000 -0.082 0.000 1.192 258 F HN 0.519 nan 8.300 nan 0.000 0.476 259 H N 3.897 123.166 119.070 0.332 0.000 3.108 259 H HA 0.449 5.005 4.556 -0.000 0.000 0.329 259 H C -1.192 174.236 175.328 0.167 0.000 0.978 259 H CA -0.528 55.659 56.048 0.232 0.000 1.413 259 H CB 1.484 31.373 29.762 0.212 0.000 1.670 259 H HN 0.418 nan 8.280 nan 0.000 0.512 260 L N 3.295 124.672 121.223 0.257 0.000 2.341 260 L HA 0.399 4.738 4.340 -0.000 0.000 0.278 260 L C 0.150 177.171 176.870 0.252 0.000 1.005 260 L CA -0.896 54.038 54.840 0.156 0.000 0.818 260 L CB 1.845 43.961 42.059 0.095 0.000 1.259 260 L HN 0.480 nan 8.230 nan 0.000 0.418 261 Y N 1.466 121.809 120.300 0.073 0.000 2.457 261 Y HA -0.070 4.480 4.550 -0.000 0.000 0.341 261 Y C 1.032 176.952 175.900 0.033 0.000 1.240 261 Y CA -0.781 57.347 58.100 0.047 0.000 1.437 261 Y CB 1.033 39.511 38.460 0.029 0.000 1.328 261 Y HN 0.552 nan 8.280 nan 0.000 0.588 262 K N 0.056 120.561 120.400 0.176 0.000 2.442 262 K HA -0.086 4.234 4.320 -0.000 0.000 0.198 262 K C 1.677 178.322 176.600 0.076 0.000 1.042 262 K CA 1.239 57.583 56.287 0.094 0.000 0.958 262 K CB -0.384 32.146 32.500 0.050 0.000 0.766 262 K HN 0.682 nan 8.250 nan 0.000 0.474 263 T N -2.690 111.932 114.554 0.112 0.000 3.113 263 T HA 0.022 4.371 4.350 -0.000 0.000 0.256 263 T C 1.805 176.539 174.700 0.056 0.000 1.131 263 T CA 0.205 62.352 62.100 0.079 0.000 1.074 263 T CB -0.326 68.603 68.868 0.102 0.000 0.944 263 T HN -0.145 nan 8.240 nan 0.000 0.516 264 V N 2.927 122.879 119.914 0.064 0.000 2.278 264 V HA -0.152 3.968 4.120 -0.000 0.000 0.251 264 V C -0.032 176.027 176.094 -0.059 0.000 1.062 264 V CA 2.199 64.500 62.300 0.001 0.000 1.038 264 V CB -1.551 30.273 31.823 0.000 0.000 0.646 264 V HN 0.424 nan 8.190 nan 0.000 0.447 265 P HA -0.110 nan 4.420 nan 0.000 0.215 265 P C 1.805 179.038 177.300 -0.111 0.000 1.153 265 P CA 1.758 64.797 63.100 -0.101 0.000 0.853 265 P CB -0.193 31.467 31.700 -0.067 0.000 0.788 266 T N -0.595 113.919 114.554 -0.067 0.000 2.857 266 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 266 T C 1.753 176.412 174.700 -0.069 0.000 1.048 266 T CA 0.926 62.990 62.100 -0.060 0.000 1.139 266 T CB -0.847 68.003 68.868 -0.030 0.000 0.874 266 T HN 0.035 nan 8.240 nan 0.000 0.455 267 L N 0.249 121.438 121.223 -0.057 0.000 2.017 267 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 267 L C 2.425 179.229 176.870 -0.110 0.000 1.073 267 L CA 1.285 56.092 54.840 -0.055 0.000 0.745 267 L CB -0.508 41.536 42.059 -0.024 0.000 0.894 267 L HN 0.266 nan 8.230 nan 0.000 0.432 268 I N -0.583 119.879 120.570 -0.180 0.000 2.163 268 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 268 I C 2.828 178.757 176.117 -0.312 0.000 1.081 268 I CA 1.508 62.622 61.300 -0.311 0.000 1.353 268 I CB -0.407 37.259 38.000 -0.556 0.000 1.054 268 I HN 0.335 nan 8.210 nan 0.000 0.407 269 S N 1.087 116.624 115.700 -0.271 0.000 2.370 269 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 269 S C 1.787 176.302 174.600 -0.142 0.000 1.033 269 S CA 1.472 59.546 58.200 -0.211 0.000 1.011 269 S CB -0.679 62.425 63.200 -0.159 0.000 0.852 269 S HN 0.407 nan 8.310 nan 0.000 0.457 270 N N 2.108 120.744 118.700 -0.107 0.000 2.453 270 N HA 0.001 4.741 4.740 -0.000 0.000 0.183 270 N C 1.304 176.777 175.510 -0.063 0.000 1.041 270 N CA 0.970 53.980 53.050 -0.066 0.000 0.900 270 N CB -0.580 37.880 38.487 -0.045 0.000 0.961 270 N HN 0.632 nan 8.380 nan 0.000 0.443 271 N N 0.217 118.862 118.700 -0.092 0.000 2.325 271 N HA 0.122 4.862 4.740 -0.000 0.000 0.182 271 N C 1.420 176.873 175.510 -0.094 0.000 1.088 271 N CA -0.069 52.936 53.050 -0.075 0.000 0.879 271 N CB 0.260 38.704 38.487 -0.071 0.000 0.983 271 N HN -0.042 nan 8.380 nan 0.000 0.471 272 I N 1.178 121.657 120.570 -0.152 0.000 2.163 272 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 272 I C 1.839 177.869 176.117 -0.145 0.000 1.085 272 I CA 1.338 62.512 61.300 -0.210 0.000 1.347 272 I CB -0.840 37.012 38.000 -0.247 0.000 1.044 272 I HN 0.253 nan 8.210 nan 0.000 0.408 273 K N 0.085 120.426 120.400 -0.100 0.000 2.152 273 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 273 K C 2.047 178.631 176.600 -0.026 0.000 1.048 273 K CA 1.724 57.965 56.287 -0.077 0.000 0.933 273 K CB -0.217 32.332 32.500 0.081 0.000 0.721 273 K HN 0.352 nan 8.250 nan 0.000 0.447 274 T N 0.708 115.257 114.554 -0.008 0.000 2.737 274 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 274 T C 2.128 176.833 174.700 0.008 0.000 1.038 274 T CA 1.183 63.292 62.100 0.015 0.000 1.144 274 T CB -0.349 68.523 68.868 0.007 0.000 0.866 274 T HN 0.311 nan 8.240 nan 0.000 0.434 275 C N 1.087 120.391 119.300 0.008 0.000 2.425 275 C HA 0.076 4.536 4.460 -0.000 0.000 0.277 275 C C 2.707 177.715 174.990 0.030 0.000 1.280 275 C CA 0.286 59.340 59.018 0.060 0.000 1.744 275 C CB -1.436 26.431 27.740 0.211 0.000 1.989 275 C HN 0.503 nan 8.230 nan 0.000 0.491 276 L N 0.446 121.640 121.223 -0.048 0.000 2.017 276 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 276 L C 2.818 179.678 176.870 -0.018 0.000 1.073 276 L CA 1.775 56.481 54.840 -0.223 0.000 0.745 276 L CB -0.801 40.591 42.059 -1.113 0.000 0.894 276 L HN 0.354 nan 8.230 nan 0.000 0.432 277 S N -0.270 115.469 115.700 0.065 0.000 2.356 277 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 277 S C 1.643 176.320 174.600 0.129 0.000 1.032 277 S CA 1.708 60.058 58.200 0.250 0.000 1.005 277 S CB -0.224 63.106 63.200 0.218 0.000 0.867 277 S HN 0.391 nan 8.310 nan 0.000 0.449 278 D N 1.163 121.587 120.400 0.040 0.000 2.144 278 D HA 0.000 4.640 4.640 -0.000 0.000 0.199 278 D C 2.085 178.332 176.300 -0.088 0.000 0.984 278 D CA 1.363 55.353 54.000 -0.017 0.000 0.834 278 D CB -0.505 40.276 40.800 -0.032 0.000 0.955 278 D HN 0.504 nan 8.370 nan 0.000 0.465 279 A N -0.646 122.075 122.820 -0.164 0.000 1.975 279 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 279 A C 1.665 178.917 177.584 -0.553 0.000 1.170 279 A CA 0.580 52.372 52.037 -0.410 0.000 0.656 279 A CB -0.383 18.245 19.000 -0.621 0.000 0.821 279 A HN 0.133 nan 8.150 nan 0.000 0.449 280 F N -0.534 119.387 119.950 -0.050 0.000 2.717 280 F HA 0.080 4.607 4.527 -0.000 0.000 0.295 280 F C 2.399 178.189 175.800 -0.017 0.000 1.117 280 F CA 1.049 59.033 58.000 -0.027 0.000 1.361 280 F CB -0.457 38.632 39.000 0.148 0.000 1.112 280 F HN 0.045 nan 8.300 nan 0.000 0.594 281 T N 1.167 115.821 114.554 0.167 0.000 2.720 281 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 281 T C -0.529 174.177 174.700 0.010 0.000 1.037 281 T CA 1.487 63.642 62.100 0.092 0.000 1.144 281 T CB -1.135 67.781 68.868 0.080 0.000 0.864 281 T HN 0.080 nan 8.240 nan 0.000 0.444 282 P HA 0.069 nan 4.420 nan 0.000 0.222 282 P C 0.936 178.181 177.300 -0.092 0.000 1.147 282 P CA 0.837 63.899 63.100 -0.064 0.000 0.790 282 P CB -0.121 31.525 31.700 -0.090 0.000 0.780 283 L N -2.167 118.981 121.223 -0.125 0.000 2.628 283 L HA 0.218 4.558 4.340 -0.000 0.000 0.229 283 L C 0.393 177.163 176.870 -0.165 0.000 1.137 283 L CA -0.106 54.603 54.840 -0.218 0.000 0.909 283 L CB -0.899 40.907 42.059 -0.421 0.000 1.137 283 L HN 0.002 nan 8.230 nan 0.000 0.470 284 N N 1.234 119.889 118.700 -0.076 0.000 2.735 284 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 284 N C -0.612 174.854 175.510 -0.072 0.000 1.083 284 N CA 0.547 53.564 53.050 -0.055 0.000 0.703 284 N CB -1.083 37.373 38.487 -0.051 0.000 1.005 284 N HN 0.369 nan 8.380 nan 0.000 0.550 285 I N -0.206 120.338 120.570 -0.043 0.000 2.441 285 I HA 0.297 4.466 4.170 -0.000 0.000 0.295 285 I C 1.029 177.070 176.117 -0.126 0.000 0.994 285 I CA -0.068 61.178 61.300 -0.089 0.000 1.144 285 I CB 1.822 39.761 38.000 -0.102 0.000 1.314 285 I HN 0.322 nan 8.210 nan 0.000 0.445 286 S N 1.201 116.667 115.700 -0.389 0.000 2.648 286 S HA 0.089 4.559 4.470 -0.000 0.000 0.270 286 S C 0.098 173.912 174.600 -1.310 0.000 1.080 286 S CA -0.354 57.358 58.200 -0.813 0.000 1.159 286 S CB 0.187 63.131 63.200 -0.427 0.000 1.091 286 S HN 0.622 nan 8.310 nan 0.000 0.605 287 D N 1.379 121.339 120.400 -0.733 0.000 2.422 287 D HA 0.276 4.916 4.640 -0.000 0.000 0.227 287 D C 0.251 176.382 176.300 -0.281 0.000 1.190 287 D CA -0.672 53.017 54.000 -0.519 0.000 0.905 287 D CB -0.022 40.640 40.800 -0.230 0.000 1.034 287 D HN 0.452 nan 8.370 nan 0.000 0.507 288 W N 2.382 123.702 121.300 0.032 0.000 2.421 288 W HA -0.077 4.583 4.660 -0.000 0.000 0.270 288 W C 1.634 178.296 176.519 0.238 0.000 1.233 288 W CA -0.519 56.915 57.345 0.148 0.000 1.226 288 W CB 0.023 29.642 29.460 0.265 0.000 1.121 288 W HN 0.343 nan 8.180 nan 0.000 0.579 289 N N 0.158 119.020 118.700 0.269 0.000 2.467 289 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 289 N C 1.628 177.248 175.510 0.184 0.000 1.106 289 N CA 1.338 54.504 53.050 0.193 0.000 0.892 289 N CB -0.093 38.444 38.487 0.083 0.000 0.969 289 N HN 0.121 nan 8.380 nan 0.000 0.454 290 S N -0.500 115.292 115.700 0.154 0.000 2.593 290 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 290 S C 0.731 175.442 174.600 0.184 0.000 0.966 290 S CA -0.236 58.045 58.200 0.136 0.000 0.914 290 S CB -0.005 63.238 63.200 0.072 0.000 0.776 290 S HN 0.061 nan 8.310 nan 0.000 0.523 291 L N 1.777 123.125 121.223 0.208 0.000 2.344 291 L HA 0.622 4.962 4.340 -0.000 0.000 0.272 291 L C -0.219 176.824 176.870 0.288 0.000 1.035 291 L CA -1.553 53.349 54.840 0.104 0.000 0.807 291 L CB 1.027 42.973 42.059 -0.189 0.000 1.237 291 L HN 0.292 nan 8.230 nan 0.000 0.442 292 F N -1.363 118.704 119.950 0.195 0.000 2.385 292 F HA 0.566 5.093 4.527 -0.000 0.000 0.336 292 F C -0.931 174.980 175.800 0.185 0.000 1.100 292 F CA -1.033 57.106 58.000 0.233 0.000 1.116 292 F CB 0.361 39.457 39.000 0.160 0.000 1.166 292 F HN 0.202 nan 8.300 nan 0.000 0.511 293 W N 3.912 125.328 121.300 0.193 0.000 2.529 293 W HA 0.701 5.361 4.660 -0.000 0.000 0.321 293 W C -1.085 175.496 176.519 0.103 0.000 1.047 293 W CA -0.931 56.474 57.345 0.100 0.000 1.216 293 W CB 1.799 31.329 29.460 0.117 0.000 1.357 293 W HN 0.377 nan 8.180 nan 0.000 0.489 294 I N 4.038 124.715 120.570 0.177 0.000 2.493 294 I HA 0.516 4.686 4.170 -0.000 0.000 0.279 294 I C -0.265 175.910 176.117 0.096 0.000 1.045 294 I CA -0.772 60.583 61.300 0.091 0.000 1.106 294 I CB 0.786 38.744 38.000 -0.070 0.000 1.216 294 I HN 0.449 nan 8.210 nan 0.000 0.459 295 A N 4.050 126.990 122.820 0.201 0.000 2.355 295 A HA 0.532 4.852 4.320 -0.000 0.000 0.317 295 A C -0.766 176.882 177.584 0.106 0.000 1.094 295 A CA -0.599 51.569 52.037 0.219 0.000 0.764 295 A CB 0.719 20.005 19.000 0.476 0.000 1.230 295 A HN 0.761 nan 8.150 nan 0.000 0.448 296 H N 3.981 122.978 119.070 -0.121 0.000 3.046 296 H HA 0.250 4.806 4.556 -0.000 0.000 0.303 296 H C -2.042 173.367 175.328 0.134 0.000 1.002 296 H CA -0.976 55.035 56.048 -0.062 0.000 1.460 296 H CB 0.701 30.362 29.762 -0.167 0.000 1.493 296 H HN 0.320 nan 8.280 nan 0.000 0.559 297 P HA 0.097 nan 4.420 nan 0.000 0.231 297 P C 0.902 177.938 177.300 -0.439 0.000 1.811 297 P CA 0.050 62.977 63.100 -0.289 0.000 1.051 297 P CB 0.250 31.844 31.700 -0.176 0.000 1.951 298 G N 1.779 110.407 108.800 -0.287 0.000 2.475 298 G HA2 0.048 4.008 3.960 -0.000 0.000 0.220 298 G HA3 0.048 4.008 3.960 -0.000 0.000 0.220 298 G C 0.714 175.573 174.900 -0.069 0.000 1.125 298 G CA 0.683 45.741 45.100 -0.069 0.000 0.755 298 G HN 0.671 nan 8.290 nan 0.000 0.565 299 G N -1.932 106.826 108.800 -0.070 0.000 2.466 299 G HA2 0.484 4.444 3.960 -0.000 0.000 0.291 299 G HA3 0.484 4.444 3.960 -0.000 0.000 0.291 299 G C -2.235 172.634 174.900 -0.053 0.000 1.460 299 G CA 0.064 45.129 45.100 -0.059 0.000 0.791 299 G HN -0.141 nan 8.290 nan 0.000 0.505 300 P HA -0.060 nan 4.420 nan 0.000 0.218 300 P C 1.871 179.146 177.300 -0.042 0.000 1.149 300 P CA 1.782 64.857 63.100 -0.042 0.000 0.817 300 P CB 0.213 31.889 31.700 -0.040 0.000 0.785 301 A N 0.359 123.154 122.820 -0.042 0.000 1.877 301 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 301 A C 2.385 179.931 177.584 -0.064 0.000 1.186 301 A CA 1.413 53.422 52.037 -0.046 0.000 0.620 301 A CB -1.555 17.422 19.000 -0.039 0.000 0.822 301 A HN 0.118 nan 8.150 nan 0.000 0.443 302 I N -0.140 120.386 120.570 -0.073 0.000 2.208 302 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 302 I C 2.350 178.415 176.117 -0.086 0.000 1.097 302 I CA 1.154 62.386 61.300 -0.113 0.000 1.363 302 I CB -0.343 37.583 38.000 -0.124 0.000 1.051 302 I HN 0.306 nan 8.210 nan 0.000 0.413 303 L N 0.026 121.223 121.223 -0.043 0.000 2.056 303 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 303 L C 2.170 179.005 176.870 -0.058 0.000 1.078 303 L CA 1.238 56.062 54.840 -0.028 0.000 0.749 303 L CB -0.775 41.276 42.059 -0.013 0.000 0.901 303 L HN 0.254 nan 8.230 nan 0.000 0.433 304 D N -0.130 120.236 120.400 -0.057 0.000 2.097 304 D HA -0.180 4.459 4.640 -0.000 0.000 0.195 304 D C 2.342 178.600 176.300 -0.071 0.000 0.989 304 D CA 1.154 55.118 54.000 -0.060 0.000 0.827 304 D CB -0.114 40.657 40.800 -0.048 0.000 0.966 304 D HN 0.371 nan 8.370 nan 0.000 0.456 305 Q N 0.063 119.817 119.800 -0.078 0.000 2.119 305 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 305 Q C 2.348 178.287 176.000 -0.102 0.000 0.972 305 Q CA 0.573 56.325 55.803 -0.084 0.000 0.847 305 Q CB 0.195 28.879 28.738 -0.090 0.000 0.903 305 Q HN 0.142 nan 8.270 nan 0.000 0.433 306 V N 0.470 120.311 119.914 -0.121 0.000 2.307 306 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 306 V C 2.180 178.178 176.094 -0.159 0.000 1.045 306 V CA 2.138 64.357 62.300 -0.135 0.000 1.024 306 V CB -0.743 31.016 31.823 -0.107 0.000 0.651 306 V HN 0.414 nan 8.190 nan 0.000 0.449 307 T N 0.382 114.837 114.554 -0.165 0.000 2.684 307 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 307 T C 2.028 176.655 174.700 -0.122 0.000 1.036 307 T CA 1.795 63.784 62.100 -0.185 0.000 1.148 307 T CB -0.449 68.333 68.868 -0.144 0.000 0.863 307 T HN 0.577 nan 8.240 nan 0.000 0.436 308 A N 1.910 124.678 122.820 -0.087 0.000 1.845 308 A HA -0.124 4.195 4.320 -0.000 0.000 0.215 308 A C 2.258 179.817 177.584 -0.041 0.000 1.195 308 A CA 1.628 53.631 52.037 -0.057 0.000 0.616 308 A CB -0.460 18.511 19.000 -0.049 0.000 0.832 308 A HN 0.475 nan 8.150 nan 0.000 0.443 309 K N -0.455 119.919 120.400 -0.043 0.000 2.097 309 K HA -0.029 4.290 4.320 -0.000 0.000 0.205 309 K C 1.716 178.324 176.600 0.013 0.000 1.050 309 K CA 1.352 57.627 56.287 -0.019 0.000 0.938 309 K CB -0.283 32.197 32.500 -0.033 0.000 0.718 309 K HN 0.307 nan 8.250 nan 0.000 0.442 310 V N 0.267 120.179 119.914 -0.004 0.000 2.871 310 V HA -0.007 4.113 4.120 -0.000 0.000 0.256 310 V C 1.186 177.352 176.094 0.120 0.000 1.082 310 V CA 1.198 63.542 62.300 0.074 0.000 1.105 310 V CB -0.363 31.457 31.823 -0.004 0.000 0.713 310 V HN 0.640 nan 8.190 nan 0.000 0.473 311 G N 0.778 109.589 108.800 0.020 0.000 2.204 311 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 311 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 311 G C -0.149 174.740 174.900 -0.019 0.000 1.062 311 G CA -0.070 45.038 45.100 0.014 0.000 0.798 311 G HN 0.423 nan 8.290 nan 0.000 0.496 312 L N 0.189 121.347 121.223 -0.108 0.000 2.349 312 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 312 L C 1.097 177.893 176.870 -0.123 0.000 1.115 312 L CA -0.715 54.017 54.840 -0.181 0.000 0.820 312 L CB 0.696 42.497 42.059 -0.430 0.000 1.135 312 L HN 0.302 nan 8.230 nan 0.000 0.445 313 E N 1.508 121.656 120.200 -0.086 0.000 2.408 313 E HA -0.068 4.282 4.350 -0.000 0.000 0.259 313 E C 0.467 177.030 176.600 -0.063 0.000 1.110 313 E CA -0.350 56.020 56.400 -0.051 0.000 0.929 313 E CB 0.744 30.432 29.700 -0.020 0.000 0.971 313 E HN 0.296 nan 8.360 nan 0.000 0.438 314 K N 1.949 122.326 120.400 -0.039 0.000 2.113 314 K HA -0.227 4.092 4.320 -0.000 0.000 0.208 314 K C 1.520 178.106 176.600 -0.023 0.000 1.047 314 K CA 2.038 58.305 56.287 -0.034 0.000 0.928 314 K CB -0.146 32.343 32.500 -0.019 0.000 0.716 314 K HN 0.524 nan 8.250 nan 0.000 0.446 315 E N -0.152 120.044 120.200 -0.006 0.000 2.427 315 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 315 E C 1.405 178.021 176.600 0.027 0.000 1.028 315 E CA 0.698 57.109 56.400 0.017 0.000 0.864 315 E CB -0.085 29.635 29.700 0.034 0.000 0.813 315 E HN 0.029 nan 8.360 nan 0.000 0.514 316 K N 0.720 121.112 120.400 -0.014 0.000 2.044 316 K HA -0.043 4.276 4.320 -0.000 0.000 0.210 316 K C 1.374 177.994 176.600 0.033 0.000 1.049 316 K CA 1.139 57.413 56.287 -0.021 0.000 0.927 316 K CB -0.309 32.045 32.500 -0.243 0.000 0.713 316 K HN 0.331 nan 8.250 nan 0.000 0.443 317 L N 1.012 122.226 121.223 -0.015 0.000 2.848 317 L HA 0.149 4.489 4.340 -0.000 0.000 0.240 317 L C 1.917 178.823 176.870 0.059 0.000 1.232 317 L CA -0.175 54.695 54.840 0.049 0.000 1.031 317 L CB 0.097 42.158 42.059 0.004 0.000 1.338 317 L HN 0.099 nan 8.230 nan 0.000 0.509 318 K N 0.677 121.114 120.400 0.062 0.000 2.009 318 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 318 K C 1.895 178.542 176.600 0.078 0.000 1.049 318 K CA 1.690 58.013 56.287 0.060 0.000 0.929 318 K CB 0.078 32.614 32.500 0.060 0.000 0.714 318 K HN 0.175 nan 8.250 nan 0.000 0.440 319 V N 0.882 120.858 119.914 0.102 0.000 2.343 319 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 319 V C 2.250 178.412 176.094 0.114 0.000 1.051 319 V CA 2.282 64.650 62.300 0.114 0.000 1.036 319 V CB -0.719 31.182 31.823 0.129 0.000 0.654 319 V HN 0.478 nan 8.190 nan 0.000 0.451 320 T N -0.144 114.478 114.554 0.112 0.000 2.684 320 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 320 T C 2.077 176.817 174.700 0.068 0.000 1.036 320 T CA 1.771 63.929 62.100 0.096 0.000 1.148 320 T CB -0.269 68.667 68.868 0.113 0.000 0.863 320 T HN 0.435 nan 8.240 nan 0.000 0.436 321 R N 0.532 121.067 120.500 0.058 0.000 2.096 321 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 321 R C 2.646 178.974 176.300 0.047 0.000 1.127 321 R CA 1.185 57.306 56.100 0.036 0.000 0.968 321 R CB -0.235 30.080 30.300 0.024 0.000 0.861 321 R HN 0.279 nan 8.270 nan 0.000 0.440 322 Q N 0.766 120.608 119.800 0.070 0.000 2.079 322 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 322 Q C 1.937 178.012 176.000 0.124 0.000 0.974 322 Q CA 1.495 57.348 55.803 0.084 0.000 0.840 322 Q CB -0.096 28.701 28.738 0.097 0.000 0.898 322 Q HN 0.115 nan 8.270 nan 0.000 0.430 323 V N 0.488 120.499 119.914 0.163 0.000 2.358 323 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 323 V C 2.219 178.430 176.094 0.194 0.000 1.047 323 V CA 1.531 63.988 62.300 0.261 0.000 1.035 323 V CB -0.673 31.265 31.823 0.191 0.000 0.658 323 V HN 0.419 nan 8.190 nan 0.000 0.452 324 L N 0.469 121.737 121.223 0.076 0.000 2.046 324 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 324 L C 2.406 179.279 176.870 0.004 0.000 1.077 324 L CA 2.199 57.048 54.840 0.014 0.000 0.747 324 L CB -0.760 41.286 42.059 -0.022 0.000 0.896 324 L HN 0.255 nan 8.230 nan 0.000 0.432 325 K N -0.955 119.451 120.400 0.009 0.000 2.057 325 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 325 K C 1.442 177.999 176.600 -0.071 0.000 1.049 325 K CA 1.751 58.023 56.287 -0.024 0.000 0.931 325 K CB -0.082 32.414 32.500 -0.007 0.000 0.714 325 K HN 0.389 nan 8.250 nan 0.000 0.440 326 D N -1.160 119.199 120.400 -0.069 0.000 2.323 326 D HA -0.051 4.589 4.640 -0.000 0.000 0.209 326 D C 0.592 176.593 176.300 -0.498 0.000 0.973 326 D CA 0.958 54.785 54.000 -0.288 0.000 0.874 326 D CB 0.319 40.911 40.800 -0.347 0.000 0.930 326 D HN 0.349 nan 8.370 nan 0.000 0.521 327 Y N -0.921 119.361 120.300 -0.031 0.000 2.515 327 Y HA 0.350 4.900 4.550 -0.000 0.000 0.267 327 Y C 1.394 177.223 175.900 -0.119 0.000 1.058 327 Y CA 0.029 58.101 58.100 -0.046 0.000 1.231 327 Y CB 0.883 39.240 38.460 -0.171 0.000 1.350 327 Y HN -0.039 nan 8.280 nan 0.000 0.554 328 G N 1.721 110.530 108.800 0.016 0.000 2.681 328 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 328 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 328 G C -0.747 174.118 174.900 -0.058 0.000 1.353 328 G CA -0.388 44.680 45.100 -0.052 0.000 0.872 328 G HN 0.273 nan 8.290 nan 0.000 0.557 329 N N 0.563 119.218 118.700 -0.074 0.000 2.415 329 N HA 0.435 5.175 4.740 -0.000 0.000 0.246 329 N C 0.921 176.415 175.510 -0.027 0.000 1.078 329 N CA -0.232 52.776 53.050 -0.071 0.000 0.942 329 N CB 0.154 38.599 38.487 -0.068 0.000 1.140 329 N HN 0.484 nan 8.380 nan 0.000 0.501 330 M N 2.292 121.870 119.600 -0.036 0.000 2.859 330 M HA 0.130 4.610 4.480 -0.000 0.000 0.297 330 M C 0.541 176.865 176.300 0.040 0.000 1.268 330 M CA -0.365 54.914 55.300 -0.035 0.000 1.003 330 M CB -0.331 32.155 32.600 -0.189 0.000 1.308 330 M HN 0.474 nan 8.290 nan 0.000 0.502 331 S N 0.627 116.388 115.700 0.103 0.000 3.736 331 S HA -0.263 4.207 4.470 -0.000 0.000 0.627 331 S C 1.379 175.969 174.600 -0.016 0.000 2.426 331 S CA 1.530 59.751 58.200 0.036 0.000 4.022 331 S CB -1.149 62.039 63.200 -0.020 0.000 0.237 331 S HN 0.780 nan 8.310 nan 0.000 0.967 332 S N 1.618 117.266 115.700 -0.088 0.000 2.440 332 S HA -0.027 4.442 4.470 -0.000 0.000 0.238 332 S C 1.779 176.452 174.600 0.121 0.000 1.010 332 S CA 1.565 59.727 58.200 -0.063 0.000 0.972 332 S CB -0.752 62.406 63.200 -0.069 0.000 0.774 332 S HN 1.317 nan 8.310 nan 0.000 0.501 333 A N 1.708 124.636 122.820 0.181 0.000 2.014 333 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 333 A C 2.337 180.155 177.584 0.389 0.000 1.163 333 A CA 1.565 53.821 52.037 0.364 0.000 0.652 333 A CB -1.492 17.705 19.000 0.328 0.000 0.808 333 A HN 0.590 nan 8.150 nan 0.000 0.449 334 T N 0.837 115.498 114.554 0.178 0.000 2.624 334 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 334 T C 1.926 176.684 174.700 0.097 0.000 1.041 334 T CA 2.409 64.571 62.100 0.103 0.000 1.159 334 T CB -1.273 67.641 68.868 0.077 0.000 0.863 334 T HN 0.756 nan 8.240 nan 0.000 0.434 335 V N -0.619 119.259 119.914 -0.061 0.000 2.688 335 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 335 V C 2.063 177.968 176.094 -0.315 0.000 1.084 335 V CA 1.537 63.685 62.300 -0.253 0.000 1.103 335 V CB -1.491 30.047 31.823 -0.474 0.000 0.688 335 V HN 0.435 nan 8.190 nan 0.000 0.480 336 F N -0.751 119.250 119.950 0.085 0.000 2.335 336 F HA 0.216 4.743 4.527 -0.000 0.000 0.296 336 F C 2.076 177.882 175.800 0.009 0.000 1.091 336 F CA 1.131 59.147 58.000 0.026 0.000 1.399 336 F CB -0.479 38.510 39.000 -0.018 0.000 1.067 336 F HN 0.069 nan 8.300 nan 0.000 0.520 337 F N 0.401 120.380 119.950 0.049 0.000 2.146 337 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 337 F C 2.226 178.022 175.800 -0.007 0.000 1.096 337 F CA 1.238 59.204 58.000 -0.056 0.000 1.275 337 F CB -0.491 38.370 39.000 -0.232 0.000 1.008 337 F HN -0.123 nan 8.300 nan 0.000 0.480 338 I N -0.648 120.035 120.570 0.189 0.000 2.252 338 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 338 I C 2.523 178.702 176.117 0.104 0.000 1.102 338 I CA 1.263 62.639 61.300 0.126 0.000 1.385 338 I CB -0.417 37.629 38.000 0.077 0.000 1.064 338 I HN 0.183 nan 8.210 nan 0.000 0.414 339 M N 0.670 120.313 119.600 0.071 0.000 2.108 339 M HA -0.273 4.207 4.480 -0.000 0.000 0.261 339 M C 1.948 178.368 176.300 0.201 0.000 1.066 339 M CA 2.071 57.430 55.300 0.098 0.000 1.107 339 M CB -0.232 32.422 32.600 0.091 0.000 1.356 339 M HN 0.158 nan 8.290 nan 0.000 0.406 340 D N 0.107 120.590 120.400 0.138 0.000 2.084 340 D HA -0.229 4.410 4.640 -0.000 0.000 0.194 340 D C 1.829 178.185 176.300 0.093 0.000 0.990 340 D CA 1.699 55.752 54.000 0.088 0.000 0.826 340 D CB -0.159 40.630 40.800 -0.019 0.000 0.971 340 D HN 0.398 nan 8.370 nan 0.000 0.453 341 E N -0.131 120.133 120.200 0.107 0.000 2.153 341 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 341 E C 2.210 178.877 176.600 0.113 0.000 0.988 341 E CA 0.814 57.284 56.400 0.117 0.000 0.811 341 E CB -0.441 29.352 29.700 0.155 0.000 0.746 341 E HN 0.408 nan 8.360 nan 0.000 0.466 342 M N 0.293 119.973 119.600 0.133 0.000 2.117 342 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 342 M C 1.898 178.265 176.300 0.111 0.000 1.065 342 M CA 2.146 57.527 55.300 0.135 0.000 1.114 342 M CB -0.082 32.616 32.600 0.164 0.000 1.361 342 M HN 0.066 nan 8.290 nan 0.000 0.408 343 R N 0.167 120.742 120.500 0.124 0.000 2.148 343 R HA -0.040 4.300 4.340 -0.000 0.000 0.223 343 R C 1.985 178.284 176.300 -0.003 0.000 1.088 343 R CA 1.580 57.686 56.100 0.011 0.000 0.985 343 R CB -0.962 29.293 30.300 -0.076 0.000 0.880 343 R HN 0.401 nan 8.270 nan 0.000 0.451 344 K N 0.878 121.296 120.400 0.029 0.000 2.001 344 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 344 K C 1.595 178.211 176.600 0.026 0.000 1.048 344 K CA 1.061 57.362 56.287 0.023 0.000 0.932 344 K CB 0.063 32.587 32.500 0.041 0.000 0.715 344 K HN -0.031 nan 8.250 nan 0.000 0.437 345 K N 0.691 121.117 120.400 0.043 0.000 2.097 345 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 345 K C 2.210 178.826 176.600 0.027 0.000 1.049 345 K CA 1.294 57.606 56.287 0.042 0.000 0.933 345 K CB -0.284 32.252 32.500 0.060 0.000 0.717 345 K HN 0.118 nan 8.250 nan 0.000 0.442 346 S N 1.648 117.359 115.700 0.018 0.000 2.370 346 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 346 S C 1.863 176.455 174.600 -0.014 0.000 1.033 346 S CA 1.041 59.239 58.200 -0.003 0.000 1.011 346 S CB -0.244 62.938 63.200 -0.031 0.000 0.852 346 S HN 0.192 nan 8.310 nan 0.000 0.457 347 L N 2.045 123.256 121.223 -0.020 0.000 2.017 347 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 347 L C 2.048 178.913 176.870 -0.009 0.000 1.073 347 L CA 1.820 56.646 54.840 -0.023 0.000 0.745 347 L CB -0.745 41.298 42.059 -0.027 0.000 0.894 347 L HN 0.245 nan 8.230 nan 0.000 0.432 348 E N -0.451 119.750 120.200 0.002 0.000 2.110 348 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 348 E C 1.534 178.140 176.600 0.009 0.000 0.988 348 E CA 1.459 57.864 56.400 0.008 0.000 0.804 348 E CB -0.303 29.407 29.700 0.017 0.000 0.745 348 E HN 0.665 nan 8.360 nan 0.000 0.458 349 N N -0.128 118.579 118.700 0.011 0.000 2.449 349 N HA 0.020 4.760 4.740 -0.000 0.000 0.191 349 N C 0.475 175.989 175.510 0.007 0.000 1.161 349 N CA 0.124 53.182 53.050 0.013 0.000 0.863 349 N CB 0.513 39.012 38.487 0.020 0.000 0.980 349 N HN 0.154 nan 8.380 nan 0.000 0.458 350 G N 1.431 110.231 108.800 -0.000 0.000 2.305 350 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.287 350 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.287 350 G C -0.176 174.720 174.900 -0.007 0.000 1.036 350 G CA 0.229 45.326 45.100 -0.005 0.000 0.887 350 G HN 0.396 nan 8.290 nan 0.000 0.505 351 Q N -1.116 118.678 119.800 -0.010 0.000 2.260 351 Q HA 0.643 4.983 4.340 -0.000 0.000 0.238 351 Q C 1.659 177.643 176.000 -0.026 0.000 0.948 351 Q CA -0.131 55.666 55.803 -0.011 0.000 0.895 351 Q CB 1.081 29.815 28.738 -0.005 0.000 1.218 351 Q HN 0.493 nan 8.270 nan 0.000 0.470 352 A N 1.044 123.850 122.820 -0.022 0.000 2.067 352 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 352 A C 0.883 178.432 177.584 -0.058 0.000 1.158 352 A CA 1.592 53.609 52.037 -0.032 0.000 0.661 352 A CB -0.194 18.796 19.000 -0.018 0.000 0.801 352 A HN 0.754 nan 8.150 nan 0.000 0.452 353 T N -5.816 108.694 114.554 -0.074 0.000 2.865 353 T HA 0.397 4.747 4.350 -0.000 0.000 0.294 353 T C 0.765 175.357 174.700 -0.180 0.000 1.119 353 T CA 0.304 62.328 62.100 -0.128 0.000 1.007 353 T CB 1.071 69.868 68.868 -0.118 0.000 1.225 353 T HN 0.297 nan 8.240 nan 0.000 0.515 354 T N -1.964 112.412 114.554 -0.296 0.000 3.051 354 T HA 0.177 4.527 4.350 -0.000 0.000 0.269 354 T C 1.433 175.955 174.700 -0.296 0.000 1.127 354 T CA 0.711 62.576 62.100 -0.391 0.000 1.107 354 T CB -0.608 67.777 68.868 -0.805 0.000 0.898 354 T HN 1.041 nan 8.240 nan 0.000 0.517 355 G N 1.042 109.608 108.800 -0.390 0.000 4.198 355 G HA2 0.432 4.392 3.960 -0.000 0.000 0.282 355 G HA3 0.432 4.392 3.960 -0.000 0.000 0.282 355 G C -0.151 174.585 174.900 -0.273 0.000 1.262 355 G CA -0.737 43.905 45.100 -0.763 0.000 1.473 355 G HN 0.499 nan 8.290 nan 0.000 0.624 356 E N -0.864 119.283 120.200 -0.089 0.000 2.586 356 E HA -0.280 4.070 4.350 -0.000 0.000 0.259 356 E C 1.552 178.173 176.600 0.036 0.000 1.107 356 E CA 0.570 56.982 56.400 0.021 0.000 0.754 356 E CB -1.360 28.402 29.700 0.104 0.000 1.335 356 E HN 1.277 nan 8.360 nan 0.000 0.411 357 G N -0.781 108.015 108.800 -0.006 0.000 2.179 357 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.260 357 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.260 357 G C 0.331 175.264 174.900 0.054 0.000 0.977 357 G CA 0.612 45.720 45.100 0.014 0.000 0.641 357 G HN 0.270 nan 8.290 nan 0.000 0.533 358 L N -0.046 121.245 121.223 0.114 0.000 2.399 358 L HA 0.551 4.890 4.340 -0.000 0.000 0.265 358 L C 1.578 178.580 176.870 0.221 0.000 1.089 358 L CA -0.144 54.825 54.840 0.216 0.000 0.802 358 L CB 1.227 43.510 42.059 0.373 0.000 1.180 358 L HN 0.288 nan 8.230 nan 0.000 0.454 359 E N 1.004 121.308 120.200 0.175 0.000 2.057 359 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 359 E C -0.400 176.172 176.600 -0.048 0.000 0.969 359 E CA 0.424 56.800 56.400 -0.040 0.000 0.812 359 E CB 0.183 29.747 29.700 -0.228 0.000 0.777 359 E HN 0.492 nan 8.360 nan 0.000 0.455 360 W N -0.206 121.251 121.300 0.262 0.000 2.512 360 W HA 0.636 5.296 4.660 -0.000 0.000 0.335 360 W C 0.287 176.553 176.519 -0.421 0.000 1.088 360 W CA -0.389 57.008 57.345 0.087 0.000 1.236 360 W CB 1.716 31.224 29.460 0.080 0.000 1.307 360 W HN 0.102 nan 8.180 nan 0.000 0.567 361 G N -0.072 108.319 108.800 -0.682 0.000 2.708 361 G HA2 0.622 4.582 3.960 -0.000 0.000 0.289 361 G HA3 0.622 4.582 3.960 -0.000 0.000 0.289 361 G C -2.212 172.256 174.900 -0.721 0.000 1.416 361 G CA -0.834 43.270 45.100 -1.661 0.000 0.829 361 G HN 0.542 nan 8.290 nan 0.000 0.480 362 V N -0.060 119.375 119.914 -0.798 0.000 2.888 362 V HA 0.804 4.924 4.120 -0.000 0.000 0.309 362 V C -1.397 174.268 176.094 -0.714 0.000 1.114 362 V CA -0.874 61.008 62.300 -0.697 0.000 0.940 362 V CB 1.771 33.089 31.823 -0.840 0.000 1.021 362 V HN 0.901 nan 8.190 nan 0.000 0.426 363 L N 6.193 127.006 121.223 -0.683 0.000 2.356 363 L HA 0.725 5.064 4.340 -0.000 0.000 0.277 363 L C -1.717 174.767 176.870 -0.644 0.000 0.996 363 L CA -0.260 54.272 54.840 -0.514 0.000 0.822 363 L CB 1.557 43.380 42.059 -0.394 0.000 1.256 363 L HN 0.659 nan 8.230 nan 0.000 0.413 364 F N 2.748 122.484 119.950 -0.357 0.000 2.495 364 F HA 0.706 5.232 4.527 -0.000 0.000 0.327 364 F C 0.716 176.087 175.800 -0.715 0.000 1.103 364 F CA -0.662 57.035 58.000 -0.506 0.000 0.949 364 F CB 2.254 40.938 39.000 -0.528 0.000 1.142 364 F HN 0.501 nan 8.300 nan 0.000 0.457 365 G N 2.715 111.262 108.800 -0.422 0.000 2.461 365 G HA2 0.667 4.627 3.960 -0.000 0.000 0.323 365 G HA3 0.667 4.627 3.960 -0.000 0.000 0.323 365 G C -1.852 172.837 174.900 -0.352 0.000 1.229 365 G CA -0.382 44.481 45.100 -0.394 0.000 0.941 365 G HN 0.327 nan 8.290 nan 0.000 0.477 366 F N 0.883 120.883 119.950 0.084 0.000 2.529 366 F HA 0.850 5.377 4.527 -0.000 0.000 0.320 366 F C 0.657 176.504 175.800 0.079 0.000 1.118 366 F CA -0.875 57.182 58.000 0.094 0.000 0.915 366 F CB 2.471 41.535 39.000 0.106 0.000 1.161 366 F HN 0.824 nan 8.300 nan 0.000 0.445 367 G N 1.445 110.464 108.800 0.365 0.000 2.561 367 G HA2 0.541 4.501 3.960 -0.000 0.000 0.310 367 G HA3 0.541 4.501 3.960 -0.000 0.000 0.310 367 G C -3.377 171.698 174.900 0.291 0.000 1.292 367 G CA -1.431 43.863 45.100 0.323 0.000 0.811 367 G HN 0.218 nan 8.290 nan 0.000 0.482 368 P HA 0.284 nan 4.420 nan 0.000 0.261 368 P C 0.749 178.128 177.300 0.133 0.000 1.173 368 P CA 1.964 65.176 63.100 0.187 0.000 0.760 368 P CB 0.993 32.821 31.700 0.214 0.000 0.783 369 G N 2.980 111.809 108.800 0.048 0.000 4.399 369 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.158 369 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.158 369 G C -0.215 174.694 174.900 0.016 0.000 1.911 369 G CA -0.451 44.656 45.100 0.013 0.000 0.926 369 G HN 0.437 nan 8.290 nan 0.000 0.292 370 I N 3.025 123.595 120.570 -0.001 0.000 2.618 370 I HA 0.328 4.498 4.170 -0.000 0.000 0.284 370 I C 0.098 176.203 176.117 -0.021 0.000 1.146 370 I CA 0.467 61.767 61.300 0.000 0.000 1.425 370 I CB 1.253 39.248 38.000 -0.009 0.000 1.383 370 I HN 0.103 nan 8.210 nan 0.000 0.562 371 T N 6.199 120.727 114.554 -0.043 0.000 2.829 371 T HA 0.478 4.828 4.350 -0.000 0.000 0.282 371 T C -0.259 174.411 174.700 -0.050 0.000 0.990 371 T CA -0.444 61.543 62.100 -0.188 0.000 1.028 371 T CB 1.680 70.147 68.868 -0.668 0.000 0.951 371 T HN 0.221 nan 8.240 nan 0.000 0.460 372 V N 3.757 123.655 119.914 -0.025 0.000 2.444 372 V HA 0.392 4.512 4.120 -0.000 0.000 0.294 372 V C -0.222 175.889 176.094 0.028 0.000 1.022 372 V CA -0.891 61.487 62.300 0.130 0.000 0.850 372 V CB 1.842 33.792 31.823 0.211 0.000 0.992 372 V HN 0.785 nan 8.190 nan 0.000 0.426 373 E N 2.497 122.708 120.200 0.018 0.000 2.156 373 E HA 0.492 4.841 4.350 -0.000 0.000 0.279 373 E C -0.715 175.849 176.600 -0.061 0.000 0.965 373 E CA -0.331 56.036 56.400 -0.055 0.000 0.789 373 E CB 2.166 31.825 29.700 -0.068 0.000 1.098 373 E HN 0.617 nan 8.360 nan 0.000 0.397 374 T N 1.963 116.435 114.554 -0.137 0.000 2.815 374 T HA 0.350 4.700 4.350 -0.000 0.000 0.289 374 T C -0.291 174.180 174.700 -0.381 0.000 1.000 374 T CA -0.515 61.385 62.100 -0.333 0.000 0.958 374 T CB 1.073 69.807 68.868 -0.224 0.000 0.944 374 T HN 0.076 nan 8.240 nan 0.000 0.442 375 V N 4.179 123.811 119.914 -0.471 0.000 2.409 375 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 375 V C 0.120 175.969 176.094 -0.408 0.000 1.020 375 V CA -0.853 61.230 62.300 -0.361 0.000 0.848 375 V CB 1.791 33.449 31.823 -0.276 0.000 0.990 375 V HN 0.689 nan 8.190 nan 0.000 0.430 376 V N 6.987 126.688 119.914 -0.355 0.000 2.461 376 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 376 V C 0.072 176.104 176.094 -0.104 0.000 1.047 376 V CA -0.092 62.021 62.300 -0.312 0.000 0.955 376 V CB 1.192 32.768 31.823 -0.412 0.000 0.988 376 V HN 0.611 nan 8.190 nan 0.000 0.471 377 L N 5.162 126.356 121.223 -0.048 0.000 2.319 377 L HA 0.723 5.063 4.340 -0.000 0.000 0.267 377 L C -0.100 176.915 176.870 0.242 0.000 1.011 377 L CA -0.808 54.076 54.840 0.074 0.000 0.818 377 L CB 2.065 44.127 42.059 0.005 0.000 1.316 377 L HN 0.523 nan 8.230 nan 0.000 0.432 378 R N 0.538 121.213 120.500 0.292 0.000 2.561 378 R HA 0.461 4.801 4.340 -0.000 0.000 0.297 378 R C -0.434 176.068 176.300 0.336 0.000 0.969 378 R CA -0.366 55.815 56.100 0.135 0.000 0.879 378 R CB 1.954 32.167 30.300 -0.145 0.000 1.178 378 R HN 0.855 nan 8.270 nan 0.000 0.445 379 S N 2.018 117.915 115.700 0.327 0.000 2.641 379 S HA 0.455 4.925 4.470 -0.000 0.000 0.261 379 S C 0.238 174.783 174.600 -0.092 0.000 1.257 379 S CA -0.590 57.674 58.200 0.108 0.000 0.983 379 S CB 1.313 64.461 63.200 -0.086 0.000 0.990 379 S HN 0.456 nan 8.310 nan 0.000 0.572 380 V N -3.166 116.611 119.914 -0.228 0.000 2.769 380 V HA 0.694 4.814 4.120 -0.000 0.000 0.312 380 V C -3.177 172.815 176.094 -0.170 0.000 1.061 380 V CA -2.958 59.233 62.300 -0.181 0.000 0.931 380 V CB 0.893 32.600 31.823 -0.193 0.000 1.010 380 V HN 0.716 nan 8.190 nan 0.000 0.433 381 P HA 0.257 nan 4.420 nan 0.000 0.266 381 P C -0.796 176.443 177.300 -0.102 0.000 1.195 381 P CA 0.148 63.190 63.100 -0.097 0.000 0.768 381 P CB 0.767 32.425 31.700 -0.071 0.000 0.838 382 V N 5.115 124.975 119.914 -0.090 0.000 2.444 382 V HA 0.284 4.404 4.120 -0.000 0.000 0.294 382 V C 0.790 176.850 176.094 -0.057 0.000 1.022 382 V CA -0.632 61.619 62.300 -0.083 0.000 0.850 382 V CB 1.228 32.996 31.823 -0.092 0.000 0.992 382 V HN 0.459 nan 8.190 nan 0.000 0.426 383 I N 0.000 120.541 120.570 -0.049 0.000 2.984 383 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 383 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 383 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 383 I HN 0.000 nan 8.210 nan 0.000 0.494