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 3knl_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRYIGPVCRL CRREGVKLYL KGERCYSPKC AMERRPYPPG QHGQKRARRP DATA SEQUENCE SDYAVRLREK QKLRRIYGIS ERQFRNLFEE ASKKKGVTGS VFLGLLESRL DATA SEQUENCE DNVVYRLGFA VSRRQARQLV RHGHITVNGR RVDLPSYRVR PGDEIAVAEK DATA SEQUENCE SRNLELIRQN LEAMKGRKVG PWLSLDVEGM KGKFLRLPDR EDLALPVNEQ DATA SEQUENCE LVIEFYSR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.918 174.900 0.029 0.000 0.946 2 G CA 0.000 45.113 45.100 0.022 0.000 0.502 3 R N 1.830 122.362 120.500 0.054 0.000 2.386 3 R HA -0.291 4.049 4.340 -0.000 0.000 0.304 3 R C 0.442 176.811 176.300 0.115 0.000 1.063 3 R CA 0.952 57.101 56.100 0.081 0.000 0.959 3 R CB -2.568 27.770 30.300 0.063 0.000 2.634 3 R HN 1.707 nan 8.270 nan 0.000 0.513 4 Y N 2.891 123.188 120.300 -0.006 0.000 1.331 4 Y HA -0.438 4.112 4.550 -0.000 0.000 0.085 4 Y C 1.417 177.311 175.900 -0.009 0.000 0.603 4 Y CA 2.746 60.839 58.100 -0.012 0.000 0.265 4 Y CB -0.148 38.299 38.460 -0.023 0.000 0.528 4 Y HN 0.864 nan 8.280 nan 0.000 0.811 5 I N -0.153 120.531 120.570 0.190 0.000 6.196 5 I HA 0.008 4.178 4.170 -0.000 0.000 0.126 5 I C -0.087 175.978 176.117 -0.088 0.000 1.822 5 I CA 0.568 61.900 61.300 0.054 0.000 2.037 5 I CB -1.580 36.406 38.000 -0.024 0.000 3.452 5 I HN 1.070 nan 8.210 nan 0.000 0.169 6 G N 4.557 113.438 108.800 0.135 0.000 2.345 6 G HA2 0.381 4.340 3.960 -0.000 0.000 0.285 6 G HA3 0.381 4.340 3.960 -0.000 0.000 0.285 6 G C -3.239 171.872 174.900 0.353 0.000 1.297 6 G CA -0.817 44.335 45.100 0.087 0.000 0.875 6 G HN 0.084 nan 8.290 nan 0.000 0.506 7 P HA 0.153 nan 4.420 nan 0.000 0.251 7 P C 0.959 178.349 177.300 0.151 0.000 1.154 7 P CA 0.467 63.671 63.100 0.174 0.000 0.805 7 P CB 0.527 32.297 31.700 0.117 0.000 0.759 8 V N 2.421 122.339 119.914 0.006 0.000 2.602 8 V HA -0.003 4.117 4.120 -0.000 0.000 0.235 8 V C 1.445 177.446 176.094 -0.154 0.000 1.087 8 V CA 0.632 62.834 62.300 -0.164 0.000 1.117 8 V CB -0.759 30.983 31.823 -0.134 0.000 0.820 8 V HN 0.384 nan 8.190 nan 0.000 0.490 9 C N 3.730 122.962 119.300 -0.114 0.000 3.461 9 C HA 0.293 4.753 4.460 -0.000 0.000 0.525 9 C C 1.882 176.802 174.990 -0.115 0.000 1.028 9 C CA 0.952 59.893 59.018 -0.129 0.000 1.068 9 C CB -2.391 25.282 27.740 -0.113 0.000 1.402 9 C HN 0.726 nan 8.230 nan 0.000 0.612 10 R N 0.394 120.819 120.500 -0.124 0.000 3.071 10 R HA 0.096 4.436 4.340 -0.000 0.000 0.138 10 R C 1.234 177.463 176.300 -0.118 0.000 0.826 10 R CA 0.148 56.187 56.100 -0.103 0.000 1.659 10 R CB -0.556 29.712 30.300 -0.053 0.000 1.678 10 R HN 0.434 nan 8.270 nan 0.000 0.514 11 L N -0.711 120.423 121.223 -0.148 0.000 2.554 11 L HA 0.445 4.785 4.340 -0.000 0.000 0.225 11 L C 2.157 178.929 176.870 -0.164 0.000 1.104 11 L CA 0.035 54.780 54.840 -0.158 0.000 0.866 11 L CB -0.038 41.890 42.059 -0.218 0.000 1.047 11 L HN 0.262 nan 8.230 nan 0.000 0.468 12 C N 1.575 120.770 119.300 -0.174 0.000 2.403 12 C HA -0.088 4.372 4.460 -0.000 0.000 0.279 12 C C 2.363 177.256 174.990 -0.162 0.000 1.269 12 C CA 1.163 60.072 59.018 -0.182 0.000 1.774 12 C CB -0.761 26.861 27.740 -0.196 0.000 1.993 12 C HN 0.747 nan 8.230 nan 0.000 0.496 13 R N -1.140 119.270 120.500 -0.150 0.000 2.942 13 R HA 0.627 4.967 4.340 -0.000 0.000 0.212 13 R C 1.245 177.481 176.300 -0.106 0.000 1.562 13 R CA 0.165 56.185 56.100 -0.132 0.000 0.941 13 R CB -0.263 29.937 30.300 -0.166 0.000 2.365 13 R HN 0.111 nan 8.270 nan 0.000 0.524 14 R N -0.278 120.172 120.500 -0.084 0.000 1.200 14 R HA -0.303 4.037 4.340 -0.000 0.000 0.019 14 R C 1.294 177.562 176.300 -0.052 0.000 0.961 14 R CA 2.586 58.653 56.100 -0.054 0.000 1.980 14 R CB -2.144 28.117 30.300 -0.065 0.000 0.141 14 R HN 0.768 nan 8.270 nan 0.000 0.730 15 E N 1.541 121.696 120.200 -0.074 0.000 2.409 15 E HA 0.218 4.568 4.350 -0.000 0.000 0.198 15 E C 1.224 177.790 176.600 -0.057 0.000 1.024 15 E CA 1.780 58.135 56.400 -0.074 0.000 0.861 15 E CB -0.297 29.347 29.700 -0.093 0.000 0.788 15 E HN 0.847 nan 8.360 nan 0.000 0.521 16 G N -0.349 108.417 108.800 -0.056 0.000 2.509 16 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.256 16 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.256 16 G C -0.204 174.665 174.900 -0.052 0.000 1.152 16 G CA -0.441 44.634 45.100 -0.041 0.000 0.951 16 G HN 0.376 nan 8.290 nan 0.000 0.559 17 V N 1.804 121.698 119.914 -0.033 0.000 3.319 17 V HA -0.177 3.943 4.120 -0.000 0.000 0.278 17 V C 1.474 177.539 176.094 -0.048 0.000 1.349 17 V CA 1.917 64.203 62.300 -0.024 0.000 1.385 17 V CB -0.835 30.985 31.823 -0.005 0.000 0.773 17 V HN 0.798 nan 8.190 nan 0.000 0.376 18 K N 3.253 123.609 120.400 -0.074 0.000 2.579 18 K HA -0.072 4.248 4.320 -0.000 0.000 0.277 18 K C -0.220 176.286 176.600 -0.156 0.000 0.985 18 K CA 0.021 56.204 56.287 -0.174 0.000 1.088 18 K CB 0.139 32.484 32.500 -0.259 0.000 0.836 18 K HN 0.383 nan 8.250 nan 0.000 0.487 19 L N 4.937 126.021 121.223 -0.232 0.000 2.325 19 L HA 0.227 4.567 4.340 -0.000 0.000 0.281 19 L C -1.149 175.571 176.870 -0.250 0.000 1.004 19 L CA -0.516 54.238 54.840 -0.143 0.000 0.823 19 L CB 1.010 42.989 42.059 -0.133 0.000 1.236 19 L HN 0.432 nan 8.230 nan 0.000 0.415 20 Y N 5.949 126.167 120.300 -0.136 0.000 2.623 20 Y HA 0.195 4.745 4.550 -0.000 0.000 0.341 20 Y C 1.137 176.963 175.900 -0.123 0.000 1.292 20 Y CA 0.027 58.054 58.100 -0.122 0.000 1.840 20 Y CB -0.137 38.278 38.460 -0.076 0.000 1.865 20 Y HN 0.522 nan 8.280 nan 0.000 0.440 21 L N -0.291 120.882 121.223 -0.083 0.000 2.357 21 L HA 0.049 4.389 4.340 -0.000 0.000 0.211 21 L C 1.785 178.623 176.870 -0.055 0.000 1.075 21 L CA 0.265 55.046 54.840 -0.099 0.000 0.830 21 L CB -0.007 41.966 42.059 -0.143 0.000 0.996 21 L HN 0.302 nan 8.230 nan 0.000 0.467 22 K N 0.503 120.870 120.400 -0.055 0.000 2.353 22 K HA 0.207 4.527 4.320 -0.000 0.000 0.191 22 K C 0.886 177.523 176.600 0.062 0.000 1.102 22 K CA 0.924 57.203 56.287 -0.014 0.000 1.131 22 K CB -0.269 32.201 32.500 -0.050 0.000 1.566 22 K HN 0.204 nan 8.250 nan 0.000 0.490 23 G N -0.514 108.345 108.800 0.098 0.000 3.078 23 G HA2 -0.019 3.940 3.960 -0.000 0.000 0.131 23 G HA3 -0.019 3.940 3.960 -0.000 0.000 0.131 23 G C 0.445 175.502 174.900 0.263 0.000 1.219 23 G CA -0.339 44.872 45.100 0.186 0.000 1.319 23 G HN 0.261 nan 8.290 nan 0.000 0.653 24 E N 0.266 120.595 120.200 0.215 0.000 2.077 24 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 24 E C 2.357 179.109 176.600 0.253 0.000 0.989 24 E CA 0.896 57.440 56.400 0.238 0.000 0.800 24 E CB -0.134 29.631 29.700 0.109 0.000 0.746 24 E HN 0.416 nan 8.360 nan 0.000 0.452 25 R N 0.291 120.875 120.500 0.139 0.000 2.117 25 R HA -0.097 4.243 4.340 -0.000 0.000 0.243 25 R C 1.306 177.639 176.300 0.055 0.000 1.143 25 R CA 1.063 57.213 56.100 0.083 0.000 0.968 25 R CB -0.350 29.971 30.300 0.035 0.000 0.863 25 R HN 0.072 nan 8.270 nan 0.000 0.444 26 C N 1.065 120.372 119.300 0.012 0.000 3.630 26 C HA 0.072 4.532 4.460 -0.000 0.000 0.553 26 C C 0.056 174.843 174.990 -0.338 0.000 1.195 26 C CA 0.101 58.996 59.018 -0.204 0.000 1.276 26 C CB -1.980 25.588 27.740 -0.288 0.000 1.521 26 C HN 0.552 nan 8.230 nan 0.000 0.641 27 Y N -1.903 118.390 120.300 -0.011 0.000 3.004 27 Y HA 0.099 4.649 4.550 -0.000 0.000 0.236 27 Y C 1.468 177.374 175.900 0.010 0.000 1.097 27 Y CA -0.274 57.846 58.100 0.033 0.000 1.351 27 Y CB -0.519 37.981 38.460 0.067 0.000 1.406 27 Y HN 0.037 nan 8.280 nan 0.000 0.460 28 S N 5.286 121.097 115.700 0.185 0.000 2.506 28 S HA 0.065 4.535 4.470 -0.000 0.000 0.291 28 S C -2.391 172.237 174.600 0.047 0.000 1.230 28 S CA -0.825 57.432 58.200 0.095 0.000 1.107 28 S CB 0.191 63.434 63.200 0.071 0.000 0.942 28 S HN 0.065 nan 8.310 nan 0.000 0.502 29 P HA -0.161 nan 4.420 nan 0.000 0.055 29 P C -0.111 177.187 177.300 -0.002 0.000 0.646 29 P CA 0.981 64.090 63.100 0.014 0.000 1.019 29 P CB -0.940 30.771 31.700 0.019 0.000 1.716 30 K N -2.256 118.132 120.400 -0.019 0.000 2.668 30 K HA 0.036 4.356 4.320 -0.000 0.000 0.142 30 K C 0.657 177.220 176.600 -0.061 0.000 1.271 30 K CA -0.381 55.886 56.287 -0.033 0.000 1.123 30 K CB -1.170 31.318 32.500 -0.019 0.000 1.100 30 K HN 0.138 nan 8.250 nan 0.000 0.438 31 C N 1.779 121.026 119.300 -0.089 0.000 2.503 31 C HA 0.311 4.771 4.460 -0.000 0.000 0.302 31 C C 1.832 176.736 174.990 -0.144 0.000 1.475 31 C CA 1.112 60.046 59.018 -0.140 0.000 1.625 31 C CB -2.265 25.340 27.740 -0.225 0.000 1.564 31 C HN 0.767 nan 8.230 nan 0.000 0.603 32 A N -0.381 122.370 122.820 -0.114 0.000 1.470 32 A HA -0.420 3.900 4.320 -0.000 0.000 0.224 32 A C 1.542 179.037 177.584 -0.149 0.000 0.453 32 A CA 2.063 54.024 52.037 -0.127 0.000 1.102 32 A CB -2.183 16.734 19.000 -0.138 0.000 1.462 32 A HN 0.781 nan 8.150 nan 0.000 0.719 33 M N -0.097 119.409 119.600 -0.158 0.000 2.279 33 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 33 M C 1.500 177.737 176.300 -0.106 0.000 1.062 33 M CA 2.793 58.004 55.300 -0.148 0.000 1.099 33 M CB -0.335 32.171 32.600 -0.156 0.000 1.394 33 M HN 0.643 nan 8.290 nan 0.000 0.426 34 E N 0.021 120.160 120.200 -0.100 0.000 2.047 34 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 34 E C 1.873 178.449 176.600 -0.040 0.000 0.987 34 E CA 1.636 57.998 56.400 -0.064 0.000 0.799 34 E CB 0.043 29.706 29.700 -0.061 0.000 0.752 34 E HN 0.583 nan 8.360 nan 0.000 0.449 35 R N -0.843 119.626 120.500 -0.050 0.000 2.189 35 R HA 0.246 4.585 4.340 -0.000 0.000 0.203 35 R C 0.306 176.598 176.300 -0.012 0.000 1.012 35 R CA 0.418 56.502 56.100 -0.026 0.000 1.015 35 R CB 0.372 30.654 30.300 -0.029 0.000 0.938 35 R HN -0.120 nan 8.270 nan 0.000 0.472 36 R N 1.399 121.848 120.500 -0.085 0.000 2.734 36 R HA 0.181 4.521 4.340 -0.000 0.000 0.268 36 R C -2.578 173.535 176.300 -0.312 0.000 1.785 36 R CA -1.233 54.774 56.100 -0.155 0.000 1.461 36 R CB 1.562 31.624 30.300 -0.397 0.000 1.308 36 R HN -0.033 nan 8.270 nan 0.000 0.586 37 P HA -0.055 nan 4.420 nan 0.000 0.235 37 P C -1.433 175.948 177.300 0.136 0.000 1.720 37 P CA 0.255 63.360 63.100 0.007 0.000 1.003 37 P CB -0.410 31.319 31.700 0.049 0.000 1.968 38 Y N -2.231 118.053 120.300 -0.027 0.000 2.474 38 Y HA 0.576 5.126 4.550 -0.000 0.000 0.326 38 Y C -3.032 172.855 175.900 -0.021 0.000 1.160 38 Y CA -3.599 54.489 58.100 -0.021 0.000 1.056 38 Y CB -0.081 38.372 38.460 -0.012 0.000 1.330 38 Y HN -0.171 nan 8.280 nan 0.000 0.447 39 P HA -0.117 nan 4.420 nan 0.000 0.266 39 P C -1.922 175.392 177.300 0.023 0.000 1.162 39 P CA -0.049 63.067 63.100 0.027 0.000 0.758 39 P CB 0.452 32.190 31.700 0.063 0.000 0.774 40 P HA -0.105 nan 4.420 nan 0.000 0.286 40 P C 0.382 177.704 177.300 0.037 0.000 1.394 40 P CA 0.676 63.760 63.100 -0.027 0.000 0.763 40 P CB -0.433 31.248 31.700 -0.031 0.000 1.632 41 G N -1.237 107.577 108.800 0.023 0.000 2.977 41 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.308 41 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.308 41 G C 0.745 175.650 174.900 0.008 0.000 1.491 41 G CA 0.632 45.746 45.100 0.023 0.000 0.971 41 G HN 0.750 nan 8.290 nan 0.000 0.557 42 Q N -0.938 118.812 119.800 -0.084 0.000 1.941 42 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 42 Q C 2.370 178.305 176.000 -0.107 0.000 0.982 42 Q CA 1.819 57.526 55.803 -0.159 0.000 0.839 42 Q CB -0.247 28.275 28.738 -0.359 0.000 0.904 42 Q HN 0.802 nan 8.270 nan 0.000 0.427 43 H N -0.232 118.858 119.070 0.035 0.000 2.431 43 H HA -0.149 4.406 4.556 -0.000 0.000 0.297 43 H C 1.997 177.350 175.328 0.041 0.000 1.115 43 H CA 1.170 57.234 56.048 0.026 0.000 1.277 43 H CB -0.918 28.856 29.762 0.020 0.000 1.372 43 H HN 0.634 nan 8.280 nan 0.000 0.516 44 G N 1.459 110.369 108.800 0.183 0.000 2.960 44 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.269 44 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.269 44 G C 1.054 176.064 174.900 0.183 0.000 1.073 44 G CA 1.681 46.913 45.100 0.220 0.000 0.743 44 G HN 0.650 nan 8.290 nan 0.000 0.661 45 Q N -0.292 119.525 119.800 0.028 0.000 3.041 45 Q HA 0.578 4.917 4.340 -0.000 0.000 0.372 45 Q C -0.215 175.711 176.000 -0.123 0.000 1.241 45 Q CA -0.145 55.506 55.803 -0.254 0.000 1.010 45 Q CB 0.270 28.636 28.738 -0.619 0.000 1.467 45 Q HN 0.294 nan 8.270 nan 0.000 0.462 46 K N 1.310 121.691 120.400 -0.031 0.000 2.427 46 K HA 0.308 4.627 4.320 -0.000 0.000 0.252 46 K C -0.768 175.823 176.600 -0.014 0.000 0.931 46 K CA -1.158 55.123 56.287 -0.011 0.000 0.793 46 K CB 2.081 34.605 32.500 0.040 0.000 1.211 46 K HN 0.309 nan 8.250 nan 0.000 0.426 47 R N 2.152 122.639 120.500 -0.022 0.000 3.841 47 R HA -0.204 4.136 4.340 -0.000 0.000 0.164 47 R C -0.515 175.778 176.300 -0.011 0.000 0.560 47 R CA 0.434 56.523 56.100 -0.018 0.000 0.881 47 R CB -0.164 30.126 30.300 -0.016 0.000 1.050 47 R HN 0.655 nan 8.270 nan 0.000 0.289 48 A N 4.974 127.790 122.820 -0.008 0.000 2.520 48 A HA 0.112 4.432 4.320 -0.000 0.000 0.235 48 A C 0.149 177.731 177.584 -0.004 0.000 1.065 48 A CA 0.014 52.051 52.037 -0.000 0.000 0.764 48 A CB 0.464 19.466 19.000 0.003 0.000 1.002 48 A HN 0.724 nan 8.150 nan 0.000 0.502 49 R N 1.898 122.396 120.500 -0.003 0.000 2.393 49 R HA 0.179 4.519 4.340 -0.000 0.000 0.315 49 R C -0.207 176.093 176.300 -0.001 0.000 0.952 49 R CA -0.890 55.208 56.100 -0.004 0.000 0.842 49 R CB 0.800 31.095 30.300 -0.009 0.000 1.163 49 R HN 0.847 nan 8.270 nan 0.000 0.450 50 R N 5.346 125.847 120.500 0.001 0.000 2.976 50 R HA -0.023 4.317 4.340 -0.000 0.000 0.354 50 R C -2.107 174.197 176.300 0.008 0.000 0.794 50 R CA -0.593 55.509 56.100 0.004 0.000 1.085 50 R CB -0.398 29.905 30.300 0.005 0.000 0.896 50 R HN 0.370 nan 8.270 nan 0.000 0.393 51 P HA -0.003 nan 4.420 nan 0.000 0.271 51 P C -0.346 176.970 177.300 0.026 0.000 1.220 51 P CA 0.048 63.155 63.100 0.012 0.000 0.768 51 P CB 0.770 32.466 31.700 -0.006 0.000 0.848 52 S N 1.741 117.471 115.700 0.049 0.000 2.576 52 S HA -0.006 4.464 4.470 -0.000 0.000 0.272 52 S C 0.886 175.534 174.600 0.080 0.000 1.352 52 S CA -0.115 58.126 58.200 0.068 0.000 1.021 52 S CB 0.293 63.551 63.200 0.096 0.000 0.887 52 S HN 0.329 nan 8.310 nan 0.000 0.542 53 D N 0.287 120.736 120.400 0.082 0.000 2.191 53 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 53 D C 1.328 177.705 176.300 0.128 0.000 1.003 53 D CA 1.860 55.911 54.000 0.085 0.000 0.867 53 D CB -0.425 40.424 40.800 0.082 0.000 0.926 53 D HN 0.735 nan 8.370 nan 0.000 0.450 54 Y N 1.081 121.402 120.300 0.035 0.000 2.133 54 Y HA -0.131 4.419 4.550 -0.000 0.000 0.287 54 Y C 2.233 178.165 175.900 0.052 0.000 1.134 54 Y CA 1.489 59.628 58.100 0.066 0.000 1.133 54 Y CB -0.763 37.731 38.460 0.057 0.000 0.987 54 Y HN -0.036 nan 8.280 nan 0.000 0.502 55 A N -0.034 122.801 122.820 0.024 0.000 1.870 55 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 55 A C 2.383 179.864 177.584 -0.171 0.000 1.224 55 A CA 3.033 55.014 52.037 -0.094 0.000 0.650 55 A CB -1.566 17.433 19.000 -0.002 0.000 0.836 55 A HN 0.344 nan 8.150 nan 0.000 0.454 56 V N 0.477 120.336 119.914 -0.092 0.000 2.217 56 V HA -0.378 3.742 4.120 -0.000 0.000 0.248 56 V C 2.668 178.667 176.094 -0.157 0.000 1.050 56 V CA 2.515 64.758 62.300 -0.095 0.000 1.007 56 V CB -1.058 30.742 31.823 -0.039 0.000 0.639 56 V HN 0.589 nan 8.190 nan 0.000 0.452 57 R N -0.129 120.298 120.500 -0.120 0.000 2.133 57 R HA -0.229 4.111 4.340 -0.000 0.000 0.245 57 R C 2.325 178.362 176.300 -0.438 0.000 1.137 57 R CA 2.081 58.101 56.100 -0.134 0.000 0.947 57 R CB -1.246 29.091 30.300 0.062 0.000 0.865 57 R HN 0.510 nan 8.270 nan 0.000 0.437 58 L N 1.139 121.983 121.223 -0.631 0.000 1.990 58 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 58 L C 2.363 178.832 176.870 -0.668 0.000 1.072 58 L CA 1.963 56.200 54.840 -1.006 0.000 0.755 58 L CB -0.627 40.900 42.059 -0.888 0.000 0.889 58 L HN 0.158 nan 8.230 nan 0.000 0.432 59 R N 0.478 120.734 120.500 -0.407 0.000 2.083 59 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 59 R C 2.142 178.298 176.300 -0.239 0.000 1.137 59 R CA 1.804 57.743 56.100 -0.269 0.000 0.951 59 R CB -0.790 29.405 30.300 -0.175 0.000 0.851 59 R HN 0.497 nan 8.270 nan 0.000 0.434 60 E N 0.617 120.688 120.200 -0.214 0.000 2.463 60 E HA -0.134 4.216 4.350 -0.000 0.000 0.201 60 E C 1.611 178.127 176.600 -0.139 0.000 1.045 60 E CA 0.973 57.292 56.400 -0.135 0.000 0.872 60 E CB 0.085 29.737 29.700 -0.081 0.000 0.797 60 E HN 0.084 nan 8.360 nan 0.000 0.538 61 K N -0.510 119.718 120.400 -0.287 0.000 2.240 61 K HA 0.003 4.322 4.320 -0.000 0.000 0.202 61 K C 1.601 178.020 176.600 -0.302 0.000 1.053 61 K CA 0.339 56.465 56.287 -0.268 0.000 0.973 61 K CB 0.099 32.237 32.500 -0.603 0.000 0.924 61 K HN 0.045 nan 8.250 nan 0.000 0.477 62 Q N 1.456 121.044 119.800 -0.353 0.000 2.297 62 Q HA -0.118 4.222 4.340 -0.000 0.000 0.208 62 Q C 1.776 177.635 176.000 -0.235 0.000 0.981 62 Q CA 1.128 56.753 55.803 -0.296 0.000 0.876 62 Q CB 0.042 28.632 28.738 -0.247 0.000 0.921 62 Q HN 0.319 nan 8.270 nan 0.000 0.446 63 K N 0.199 120.489 120.400 -0.182 0.000 1.968 63 K HA -0.130 4.189 4.320 -0.000 0.000 0.215 63 K C 2.057 178.602 176.600 -0.091 0.000 1.040 63 K CA 0.680 56.893 56.287 -0.122 0.000 0.959 63 K CB -0.456 31.997 32.500 -0.077 0.000 0.740 63 K HN 0.050 nan 8.250 nan 0.000 0.443 64 L N 2.113 123.332 121.223 -0.008 0.000 2.082 64 L HA -0.315 4.025 4.340 -0.000 0.000 0.223 64 L C 2.361 179.284 176.870 0.088 0.000 1.086 64 L CA 1.889 56.806 54.840 0.129 0.000 0.793 64 L CB -0.560 41.682 42.059 0.305 0.000 0.896 64 L HN 0.212 nan 8.230 nan 0.000 0.441 65 R N -0.870 119.485 120.500 -0.242 0.000 2.070 65 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 65 R C 2.444 178.651 176.300 -0.155 0.000 1.138 65 R CA 1.916 57.758 56.100 -0.430 0.000 0.936 65 R CB -0.254 29.548 30.300 -0.831 0.000 0.839 65 R HN 0.346 nan 8.270 nan 0.000 0.429 66 R N 0.121 120.513 120.500 -0.180 0.000 2.159 66 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 66 R C 2.323 178.538 176.300 -0.141 0.000 1.131 66 R CA 1.493 57.494 56.100 -0.164 0.000 0.982 66 R CB -0.402 29.779 30.300 -0.199 0.000 0.868 66 R HN 0.376 nan 8.270 nan 0.000 0.453 67 I N -0.375 120.124 120.570 -0.119 0.000 2.090 67 I HA -0.318 3.851 4.170 -0.000 0.000 0.236 67 I C 1.425 177.388 176.117 -0.256 0.000 1.064 67 I CA 1.535 62.722 61.300 -0.188 0.000 1.324 67 I CB -0.034 37.849 38.000 -0.196 0.000 1.044 67 I HN 0.142 nan 8.210 nan 0.000 0.399 68 Y N 1.024 121.286 120.300 -0.062 0.000 2.571 68 Y HA 0.047 4.597 4.550 -0.000 0.000 0.294 68 Y C 1.681 177.545 175.900 -0.059 0.000 1.141 68 Y CA 0.756 58.825 58.100 -0.052 0.000 1.308 68 Y CB -0.462 37.999 38.460 0.001 0.000 1.002 68 Y HN 0.410 nan 8.280 nan 0.000 0.551 69 G N 1.336 110.156 108.800 0.034 0.000 2.221 69 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.265 69 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.265 69 G C -0.006 174.928 174.900 0.056 0.000 1.041 69 G CA 0.369 45.471 45.100 0.004 0.000 0.807 69 G HN 0.426 nan 8.290 nan 0.000 0.502 70 I N 0.919 121.541 120.570 0.086 0.000 2.607 70 I HA 0.592 4.762 4.170 -0.000 0.000 0.305 70 I C 1.075 177.248 176.117 0.093 0.000 0.995 70 I CA -0.475 60.891 61.300 0.111 0.000 1.148 70 I CB 1.456 39.559 38.000 0.173 0.000 1.323 70 I HN 0.363 nan 8.210 nan 0.000 0.461 71 S N 3.810 119.574 115.700 0.107 0.000 2.562 71 S HA 0.022 4.492 4.470 -0.000 0.000 0.281 71 S C 0.947 175.638 174.600 0.150 0.000 1.333 71 S CA -0.295 57.967 58.200 0.104 0.000 1.052 71 S CB 1.437 64.693 63.200 0.093 0.000 0.884 71 S HN 0.786 nan 8.310 nan 0.000 0.506 72 E N 2.083 122.361 120.200 0.129 0.000 2.136 72 E HA -0.286 4.064 4.350 -0.000 0.000 0.202 72 E C 1.957 178.719 176.600 0.270 0.000 1.019 72 E CA 1.930 58.451 56.400 0.201 0.000 0.819 72 E CB -0.245 29.551 29.700 0.159 0.000 0.739 72 E HN 0.727 nan 8.360 nan 0.000 0.458 73 R N 0.490 121.099 120.500 0.182 0.000 2.113 73 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 73 R C 2.382 178.782 176.300 0.167 0.000 1.129 73 R CA 2.446 58.637 56.100 0.152 0.000 0.915 73 R CB -0.877 29.484 30.300 0.103 0.000 0.837 73 R HN 0.372 nan 8.270 nan 0.000 0.430 74 Q N -1.178 118.717 119.800 0.159 0.000 2.368 74 Q HA -0.180 4.160 4.340 -0.000 0.000 0.210 74 Q C 1.728 177.857 176.000 0.215 0.000 0.982 74 Q CA 1.379 57.270 55.803 0.146 0.000 0.884 74 Q CB -0.182 28.628 28.738 0.121 0.000 0.933 74 Q HN 0.313 nan 8.270 nan 0.000 0.460 75 F N 0.617 120.650 119.950 0.138 0.000 2.123 75 F HA -0.076 4.451 4.527 -0.000 0.000 0.289 75 F C 2.369 178.334 175.800 0.275 0.000 1.099 75 F CA 1.143 59.279 58.000 0.228 0.000 1.234 75 F CB -0.024 39.115 39.000 0.231 0.000 1.034 75 F HN -0.150 nan 8.300 nan 0.000 0.479 76 R N 1.158 121.837 120.500 0.299 0.000 2.105 76 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 76 R C 1.773 178.066 176.300 -0.011 0.000 1.135 76 R CA 1.975 58.117 56.100 0.070 0.000 0.967 76 R CB -1.229 29.140 30.300 0.116 0.000 0.861 76 R HN 0.263 nan 8.270 nan 0.000 0.442 77 N N -0.066 118.660 118.700 0.044 0.000 2.104 77 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 77 N C 1.569 177.069 175.510 -0.016 0.000 1.024 77 N CA 1.607 54.663 53.050 0.009 0.000 0.853 77 N CB -0.189 38.318 38.487 0.032 0.000 1.008 77 N HN 0.207 nan 8.380 nan 0.000 0.424 78 L N -0.923 120.317 121.223 0.028 0.000 2.005 78 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 78 L C 2.030 178.882 176.870 -0.030 0.000 1.072 78 L CA 0.936 55.812 54.840 0.060 0.000 0.744 78 L CB -0.527 41.629 42.059 0.162 0.000 0.895 78 L HN 0.122 nan 8.230 nan 0.000 0.433 79 F N 1.194 120.935 119.950 -0.349 0.000 2.115 79 F HA -0.292 4.235 4.527 -0.000 0.000 0.300 79 F C 2.510 177.960 175.800 -0.584 0.000 1.092 79 F CA 1.726 59.119 58.000 -1.012 0.000 1.245 79 F CB -0.093 38.188 39.000 -1.197 0.000 0.995 79 F HN 0.075 nan 8.300 nan 0.000 0.481 80 E N 0.279 120.300 120.200 -0.298 0.000 2.268 80 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 80 E C 2.079 178.511 176.600 -0.280 0.000 0.995 80 E CA 1.125 57.368 56.400 -0.262 0.000 0.836 80 E CB -0.371 29.257 29.700 -0.120 0.000 0.763 80 E HN 0.702 nan 8.360 nan 0.000 0.491 81 E N 0.593 120.650 120.200 -0.238 0.000 2.051 81 E HA -0.081 4.269 4.350 -0.000 0.000 0.189 81 E C 2.032 178.497 176.600 -0.225 0.000 0.979 81 E CA 0.806 57.100 56.400 -0.176 0.000 0.803 81 E CB 0.021 29.656 29.700 -0.109 0.000 0.761 81 E HN 0.126 nan 8.360 nan 0.000 0.451 82 A N 0.907 123.553 122.820 -0.289 0.000 1.873 82 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 82 A C 2.399 179.763 177.584 -0.367 0.000 1.193 82 A CA 2.115 53.977 52.037 -0.292 0.000 0.629 82 A CB -0.937 17.873 19.000 -0.316 0.000 0.826 82 A HN 0.327 nan 8.150 nan 0.000 0.447 83 S N 0.263 115.613 115.700 -0.583 0.000 2.380 83 S HA -0.256 4.214 4.470 -0.000 0.000 0.229 83 S C 2.065 176.513 174.600 -0.254 0.000 1.050 83 S CA 1.832 59.752 58.200 -0.467 0.000 1.100 83 S CB -0.354 62.544 63.200 -0.503 0.000 0.984 83 S HN 0.601 nan 8.310 nan 0.000 0.434 84 K N 1.592 121.864 120.400 -0.214 0.000 2.032 84 K HA 0.011 4.331 4.320 -0.000 0.000 0.209 84 K C 0.722 177.252 176.600 -0.117 0.000 1.048 84 K CA 0.879 57.083 56.287 -0.139 0.000 0.927 84 K CB -0.645 31.783 32.500 -0.119 0.000 0.712 84 K HN 0.295 nan 8.250 nan 0.000 0.441 85 K N 2.135 122.460 120.400 -0.125 0.000 2.580 85 K HA -0.056 4.264 4.320 -0.000 0.000 0.278 85 K C 0.535 177.084 176.600 -0.085 0.000 0.960 85 K CA 0.237 56.466 56.287 -0.096 0.000 0.988 85 K CB 0.197 32.639 32.500 -0.097 0.000 0.887 85 K HN -0.098 nan 8.250 nan 0.000 0.509 86 K N 1.100 121.462 120.400 -0.064 0.000 2.276 86 K HA 0.393 4.713 4.320 -0.000 0.000 0.283 86 K C 0.397 176.967 176.600 -0.050 0.000 1.044 86 K CA 0.402 56.658 56.287 -0.053 0.000 0.944 86 K CB 0.794 33.270 32.500 -0.041 0.000 1.012 86 K HN 0.861 nan 8.250 nan 0.000 0.472 87 G N 0.322 109.094 108.800 -0.047 0.000 2.381 87 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.672 87 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.672 87 G C -1.063 173.810 174.900 -0.044 0.000 1.324 87 G CA -0.890 44.186 45.100 -0.040 0.000 0.975 87 G HN 0.251 nan 8.290 nan 0.000 0.593 88 V N 2.189 122.084 119.914 -0.032 0.000 2.459 88 V HA 0.091 4.211 4.120 -0.000 0.000 0.255 88 V C 2.169 178.242 176.094 -0.035 0.000 1.015 88 V CA 1.408 63.693 62.300 -0.024 0.000 1.163 88 V CB -0.502 31.317 31.823 -0.007 0.000 1.109 88 V HN 0.955 nan 8.190 nan 0.000 0.473 89 T N 4.526 119.039 114.554 -0.069 0.000 2.649 89 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 89 T C 2.019 176.673 174.700 -0.077 0.000 1.036 89 T CA 2.099 64.117 62.100 -0.136 0.000 1.157 89 T CB -0.366 68.375 68.868 -0.211 0.000 0.861 89 T HN 0.852 nan 8.240 nan 0.000 0.445 90 G N 1.072 109.876 108.800 0.006 0.000 2.587 90 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 90 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 90 G C 1.859 176.841 174.900 0.136 0.000 1.240 90 G CA 1.352 46.516 45.100 0.107 0.000 0.794 90 G HN 0.522 nan 8.290 nan 0.000 0.580 91 S N 0.053 115.796 115.700 0.072 0.000 2.398 91 S HA -0.192 4.278 4.470 -0.000 0.000 0.220 91 S C 2.490 177.113 174.600 0.039 0.000 1.038 91 S CA 1.728 59.955 58.200 0.046 0.000 1.080 91 S CB -0.875 62.330 63.200 0.007 0.000 1.039 91 S HN 0.208 nan 8.310 nan 0.000 0.419 92 V N 2.070 121.989 119.914 0.008 0.000 2.313 92 V HA -0.332 3.788 4.120 -0.000 0.000 0.261 92 V C 1.685 177.802 176.094 0.037 0.000 1.096 92 V CA 2.432 64.727 62.300 -0.007 0.000 1.090 92 V CB -1.033 30.768 31.823 -0.035 0.000 0.683 92 V HN 0.484 nan 8.190 nan 0.000 0.452 93 F N 0.179 120.050 119.950 -0.130 0.000 1.993 93 F HA -0.315 4.212 4.527 -0.000 0.000 0.297 93 F C 2.302 178.024 175.800 -0.130 0.000 1.177 93 F CA 2.204 60.115 58.000 -0.148 0.000 1.182 93 F CB -0.233 38.704 39.000 -0.105 0.000 0.958 93 F HN 0.046 nan 8.300 nan 0.000 0.496 94 L N 1.031 122.151 121.223 -0.172 0.000 2.030 94 L HA -0.314 4.026 4.340 -0.000 0.000 0.222 94 L C 2.797 179.519 176.870 -0.247 0.000 1.082 94 L CA 1.892 56.543 54.840 -0.314 0.000 0.785 94 L CB -1.850 40.156 42.059 -0.088 0.000 0.895 94 L HN 0.505 nan 8.230 nan 0.000 0.439 95 G N -0.022 108.694 108.800 -0.139 0.000 2.649 95 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.220 95 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.220 95 G C 1.410 176.244 174.900 -0.111 0.000 1.189 95 G CA 1.591 46.615 45.100 -0.125 0.000 0.777 95 G HN 0.232 nan 8.290 nan 0.000 0.602 96 L N 0.157 121.304 121.223 -0.128 0.000 2.109 96 L HA 0.157 4.497 4.340 -0.000 0.000 0.207 96 L C 2.840 179.579 176.870 -0.217 0.000 1.086 96 L CA 0.798 55.558 54.840 -0.133 0.000 0.760 96 L CB -0.876 41.126 42.059 -0.094 0.000 0.910 96 L HN 0.172 nan 8.230 nan 0.000 0.437 97 L N -0.871 120.112 121.223 -0.399 0.000 2.187 97 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 97 L C 2.481 179.084 176.870 -0.446 0.000 1.100 97 L CA 0.973 55.449 54.840 -0.607 0.000 0.765 97 L CB -0.327 41.049 42.059 -1.138 0.000 0.904 97 L HN 0.237 nan 8.230 nan 0.000 0.437 98 E N -0.891 119.187 120.200 -0.202 0.000 2.170 98 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 98 E C 2.285 178.969 176.600 0.140 0.000 0.981 98 E CA 0.638 57.107 56.400 0.116 0.000 0.830 98 E CB 0.063 29.857 29.700 0.157 0.000 0.775 98 E HN 0.129 nan 8.360 nan 0.000 0.470 99 S N -0.127 115.586 115.700 0.022 0.000 2.500 99 S HA -0.073 4.396 4.470 -0.000 0.000 0.239 99 S C 0.830 175.323 174.600 -0.179 0.000 0.989 99 S CA 0.092 58.208 58.200 -0.140 0.000 0.951 99 S CB -0.302 62.814 63.200 -0.140 0.000 0.759 99 S HN 0.126 nan 8.310 nan 0.000 0.523 100 R N 1.187 121.643 120.500 -0.073 0.000 2.489 100 R HA 0.058 4.398 4.340 -0.000 0.000 0.287 100 R C 1.369 177.688 176.300 0.031 0.000 1.053 100 R CA -0.277 55.806 56.100 -0.029 0.000 1.036 100 R CB 0.319 30.612 30.300 -0.012 0.000 0.966 100 R HN 0.230 nan 8.270 nan 0.000 0.432 101 L N 5.336 126.597 121.223 0.063 0.000 1.944 101 L HA -0.287 4.053 4.340 -0.000 0.000 0.218 101 L C 1.859 178.778 176.870 0.082 0.000 1.075 101 L CA 2.514 57.409 54.840 0.092 0.000 0.767 101 L CB -0.768 41.381 42.059 0.150 0.000 0.890 101 L HN 0.914 nan 8.230 nan 0.000 0.434 102 D N -1.027 119.425 120.400 0.086 0.000 2.200 102 D HA -0.353 4.287 4.640 -0.000 0.000 0.192 102 D C 1.789 178.159 176.300 0.115 0.000 1.008 102 D CA 2.120 56.172 54.000 0.087 0.000 0.872 102 D CB -0.887 39.958 40.800 0.076 0.000 0.923 102 D HN 0.617 nan 8.370 nan 0.000 0.447 103 N N 0.669 119.456 118.700 0.145 0.000 2.084 103 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 103 N C 1.994 177.650 175.510 0.244 0.000 1.030 103 N CA 2.169 55.352 53.050 0.222 0.000 0.849 103 N CB -0.178 38.487 38.487 0.297 0.000 1.012 103 N HN 0.117 nan 8.380 nan 0.000 0.423 104 V N 0.248 120.268 119.914 0.176 0.000 2.219 104 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 104 V C 2.277 178.374 176.094 0.004 0.000 1.053 104 V CA 1.868 64.253 62.300 0.142 0.000 1.009 104 V CB -0.942 30.928 31.823 0.079 0.000 0.636 104 V HN 0.235 nan 8.190 nan 0.000 0.445 105 V N -0.831 119.041 119.914 -0.071 0.000 2.909 105 V HA -0.292 3.828 4.120 -0.000 0.000 0.265 105 V C 2.034 178.079 176.094 -0.081 0.000 1.128 105 V CA 2.251 64.408 62.300 -0.239 0.000 1.149 105 V CB -1.066 30.710 31.823 -0.079 0.000 0.725 105 V HN 0.705 nan 8.190 nan 0.000 0.511 106 Y N 0.893 121.155 120.300 -0.064 0.000 2.301 106 Y HA 0.000 4.550 4.550 -0.000 0.000 0.295 106 Y C 2.590 178.477 175.900 -0.022 0.000 1.119 106 Y CA 1.118 59.214 58.100 -0.008 0.000 1.162 106 Y CB -0.083 38.396 38.460 0.031 0.000 1.046 106 Y HN 0.044 nan 8.280 nan 0.000 0.538 107 R N -0.129 120.327 120.500 -0.073 0.000 2.092 107 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 107 R C 1.692 177.859 176.300 -0.223 0.000 1.119 107 R CA 0.878 56.871 56.100 -0.177 0.000 0.970 107 R CB -0.976 29.295 30.300 -0.049 0.000 0.864 107 R HN 0.318 nan 8.270 nan 0.000 0.440 108 L N 0.160 121.244 121.223 -0.231 0.000 2.610 108 L HA 0.169 4.509 4.340 -0.000 0.000 0.232 108 L C 1.141 178.007 176.870 -0.006 0.000 1.149 108 L CA 0.814 55.539 54.840 -0.191 0.000 0.872 108 L CB -1.133 40.636 42.059 -0.484 0.000 0.992 108 L HN 0.412 nan 8.230 nan 0.000 0.447 109 G N -1.019 107.724 108.800 -0.096 0.000 2.283 109 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.280 109 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.280 109 G C 0.799 175.850 174.900 0.251 0.000 1.029 109 G CA 0.408 45.504 45.100 -0.006 0.000 0.840 109 G HN 0.240 nan 8.290 nan 0.000 0.505 110 F N 0.113 120.061 119.950 -0.003 0.000 2.546 110 F HA 0.425 4.952 4.527 -0.000 0.000 0.298 110 F C 1.706 177.529 175.800 0.037 0.000 1.120 110 F CA 0.336 58.346 58.000 0.016 0.000 1.456 110 F CB -0.319 38.703 39.000 0.036 0.000 1.088 110 F HN 0.587 nan 8.300 nan 0.000 0.572 111 A N -0.787 122.181 122.820 0.247 0.000 2.475 111 A HA 0.555 4.875 4.320 -0.000 0.000 0.301 111 A C 0.555 178.255 177.584 0.194 0.000 1.059 111 A CA -0.188 51.972 52.037 0.206 0.000 0.710 111 A CB 1.310 20.451 19.000 0.234 0.000 1.288 111 A HN -0.070 nan 8.150 nan 0.000 0.408 112 V N 1.538 121.559 119.914 0.178 0.000 2.809 112 V HA 0.102 4.222 4.120 -0.000 0.000 0.256 112 V C 0.769 177.070 176.094 0.346 0.000 1.080 112 V CA 2.429 64.843 62.300 0.189 0.000 1.102 112 V CB -0.414 31.494 31.823 0.143 0.000 0.705 112 V HN 1.391 nan 8.190 nan 0.000 0.475 113 S N -1.572 114.339 115.700 0.351 0.000 2.599 113 S HA 0.532 5.002 4.470 -0.000 0.000 0.287 113 S C 0.577 175.242 174.600 0.108 0.000 1.105 113 S CA -0.887 57.487 58.200 0.290 0.000 0.899 113 S CB 1.810 65.089 63.200 0.133 0.000 1.100 113 S HN 0.208 nan 8.310 nan 0.000 0.482 114 R N 1.050 121.359 120.500 -0.319 0.000 2.070 114 R HA -0.010 4.330 4.340 -0.000 0.000 0.233 114 R C 2.208 178.452 176.300 -0.094 0.000 1.137 114 R CA 1.590 57.452 56.100 -0.395 0.000 0.945 114 R CB -0.636 29.364 30.300 -0.499 0.000 0.845 114 R HN 0.743 nan 8.270 nan 0.000 0.430 115 R N 0.610 121.075 120.500 -0.059 0.000 2.159 115 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 115 R C 2.226 178.553 176.300 0.045 0.000 1.131 115 R CA 1.295 57.397 56.100 0.003 0.000 0.982 115 R CB -0.305 30.002 30.300 0.010 0.000 0.868 115 R HN 0.435 nan 8.270 nan 0.000 0.453 116 Q N 0.603 120.446 119.800 0.072 0.000 2.269 116 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 116 Q C 1.997 178.074 176.000 0.129 0.000 0.946 116 Q CA 0.785 56.651 55.803 0.106 0.000 0.877 116 Q CB 0.123 28.934 28.738 0.121 0.000 0.963 116 Q HN 0.337 nan 8.270 nan 0.000 0.472 117 A N 1.541 124.442 122.820 0.135 0.000 1.877 117 A HA -0.231 4.088 4.320 -0.000 0.000 0.216 117 A C 2.103 179.757 177.584 0.117 0.000 1.186 117 A CA 1.494 53.622 52.037 0.152 0.000 0.620 117 A CB -0.670 18.428 19.000 0.164 0.000 0.822 117 A HN 0.419 nan 8.150 nan 0.000 0.443 118 R N -0.542 120.006 120.500 0.080 0.000 2.122 118 R HA -0.305 4.035 4.340 -0.000 0.000 0.236 118 R C 2.487 178.812 176.300 0.041 0.000 1.129 118 R CA 2.431 58.561 56.100 0.051 0.000 0.925 118 R CB -0.513 29.806 30.300 0.031 0.000 0.850 118 R HN 0.681 nan 8.270 nan 0.000 0.431 119 Q N 0.202 120.032 119.800 0.050 0.000 2.173 119 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 119 Q C 2.128 178.230 176.000 0.170 0.000 0.989 119 Q CA 2.026 57.859 55.803 0.050 0.000 0.872 119 Q CB -0.140 28.689 28.738 0.151 0.000 0.909 119 Q HN 0.506 nan 8.270 nan 0.000 0.420 120 L N -0.740 120.609 121.223 0.211 0.000 2.056 120 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 120 L C 2.316 179.327 176.870 0.235 0.000 1.078 120 L CA 0.831 55.851 54.840 0.299 0.000 0.749 120 L CB -0.429 41.779 42.059 0.248 0.000 0.901 120 L HN 0.182 nan 8.230 nan 0.000 0.433 121 V N -0.727 119.269 119.914 0.135 0.000 2.255 121 V HA -0.181 3.938 4.120 -0.000 0.000 0.243 121 V C 2.622 178.734 176.094 0.029 0.000 1.038 121 V CA 1.296 63.644 62.300 0.079 0.000 1.008 121 V CB -0.681 31.175 31.823 0.054 0.000 0.645 121 V HN 0.370 nan 8.190 nan 0.000 0.449 122 R N -0.227 120.263 120.500 -0.016 0.000 2.159 122 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 122 R C 1.858 178.097 176.300 -0.102 0.000 1.131 122 R CA 1.354 57.402 56.100 -0.087 0.000 0.982 122 R CB -0.784 29.415 30.300 -0.168 0.000 0.868 122 R HN 0.589 nan 8.270 nan 0.000 0.453 123 H N -0.878 118.169 119.070 -0.038 0.000 2.555 123 H HA 0.164 4.720 4.556 -0.000 0.000 0.283 123 H C 0.823 175.956 175.328 -0.326 0.000 1.037 123 H CA 0.548 56.503 56.048 -0.154 0.000 1.169 123 H CB -0.134 29.556 29.762 -0.120 0.000 1.375 123 H HN 0.392 nan 8.280 nan 0.000 0.582 124 G N 0.900 109.660 108.800 -0.066 0.000 2.203 124 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.263 124 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.263 124 G C 0.994 175.849 174.900 -0.075 0.000 1.012 124 G CA 0.817 45.868 45.100 -0.081 0.000 0.749 124 G HN 0.482 nan 8.290 nan 0.000 0.512 125 H N -0.457 118.664 119.070 0.084 0.000 2.415 125 H HA 0.130 4.686 4.556 -0.000 0.000 0.297 125 H C 1.863 177.234 175.328 0.071 0.000 1.048 125 H CA 1.197 57.287 56.048 0.070 0.000 1.365 125 H CB 0.147 29.960 29.762 0.085 0.000 1.421 125 H HN 0.433 nan 8.280 nan 0.000 0.533 126 I N 1.079 121.773 120.570 0.207 0.000 2.662 126 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 126 I C 1.093 177.260 176.117 0.084 0.000 1.046 126 I CA -0.149 61.253 61.300 0.170 0.000 1.361 126 I CB 0.933 39.037 38.000 0.173 0.000 1.429 126 I HN -0.023 nan 8.210 nan 0.000 0.558 127 T N 3.712 118.315 114.554 0.081 0.000 2.900 127 T HA 0.671 5.021 4.350 -0.000 0.000 0.303 127 T C -1.311 173.391 174.700 0.003 0.000 1.142 127 T CA -0.445 61.665 62.100 0.017 0.000 1.007 127 T CB 1.649 70.534 68.868 0.028 0.000 1.156 127 T HN 0.300 nan 8.240 nan 0.000 0.490 128 V N 5.337 125.214 119.914 -0.062 0.000 2.444 128 V HA 0.472 4.591 4.120 -0.000 0.000 0.294 128 V C 0.177 176.260 176.094 -0.018 0.000 1.022 128 V CA -0.968 61.299 62.300 -0.055 0.000 0.850 128 V CB 1.376 33.095 31.823 -0.174 0.000 0.992 128 V HN 1.093 nan 8.190 nan 0.000 0.426 129 N N 4.550 123.265 118.700 0.024 0.000 2.699 129 N HA -0.266 4.474 4.740 -0.000 0.000 0.256 129 N C 1.148 176.670 175.510 0.020 0.000 0.993 129 N CA 1.301 54.370 53.050 0.032 0.000 0.759 129 N CB -0.656 37.857 38.487 0.042 0.000 0.906 129 N HN 1.423 nan 8.380 nan 0.000 0.541 130 G N 0.034 108.844 108.800 0.018 0.000 5.353 130 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.283 130 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.283 130 G C 0.062 174.962 174.900 0.001 0.000 1.457 130 G CA 0.395 45.502 45.100 0.013 0.000 0.951 130 G HN 0.584 nan 8.290 nan 0.000 0.731 131 R N 1.537 122.032 120.500 -0.007 0.000 2.587 131 R HA 0.252 4.592 4.340 -0.000 0.000 0.268 131 R C 0.958 177.233 176.300 -0.042 0.000 0.978 131 R CA 0.951 57.038 56.100 -0.021 0.000 1.097 131 R CB 0.052 30.337 30.300 -0.025 0.000 0.917 131 R HN 0.800 nan 8.270 nan 0.000 0.414 132 R N 1.345 121.822 120.500 -0.039 0.000 2.278 132 R HA 0.243 4.583 4.340 -0.000 0.000 0.322 132 R C -1.077 175.177 176.300 -0.076 0.000 1.058 132 R CA -0.585 55.487 56.100 -0.045 0.000 0.991 132 R CB 0.884 31.175 30.300 -0.015 0.000 1.140 132 R HN 0.296 nan 8.270 nan 0.000 0.518 133 V N 4.463 124.288 119.914 -0.149 0.000 2.488 133 V HA 0.051 4.171 4.120 -0.000 0.000 0.277 133 V C 0.053 176.075 176.094 -0.120 0.000 1.046 133 V CA -0.018 62.163 62.300 -0.198 0.000 0.986 133 V CB 1.293 32.813 31.823 -0.505 0.000 0.989 133 V HN 0.942 nan 8.190 nan 0.000 0.475 134 D N 3.924 124.287 120.400 -0.061 0.000 2.538 134 D HA 0.114 4.754 4.640 -0.000 0.000 0.231 134 D C -0.362 175.935 176.300 -0.006 0.000 1.229 134 D CA -0.281 53.702 54.000 -0.027 0.000 0.828 134 D CB 0.185 40.971 40.800 -0.023 0.000 1.035 134 D HN 0.198 nan 8.370 nan 0.000 0.495 135 L N 1.043 122.274 121.223 0.014 0.000 2.264 135 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 135 L C -1.593 175.323 176.870 0.076 0.000 1.039 135 L CA -1.981 52.889 54.840 0.051 0.000 0.829 135 L CB 0.843 42.954 42.059 0.087 0.000 1.211 135 L HN -0.262 nan 8.230 nan 0.000 0.427 136 P HA -0.227 nan 4.420 nan 0.000 0.220 136 P C 1.591 178.940 177.300 0.082 0.000 1.155 136 P CA 1.802 64.939 63.100 0.062 0.000 0.880 136 P CB 0.324 32.050 31.700 0.044 0.000 0.790 137 S N -3.236 112.509 115.700 0.076 0.000 2.515 137 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 137 S C 0.712 175.350 174.600 0.063 0.000 0.987 137 S CA -0.227 58.008 58.200 0.058 0.000 0.936 137 S CB -1.537 61.687 63.200 0.039 0.000 0.766 137 S HN 0.137 nan 8.310 nan 0.000 0.528 138 Y N 3.397 123.683 120.300 -0.023 0.000 2.944 138 Y HA -0.020 4.530 4.550 -0.000 0.000 0.340 138 Y C 0.678 176.537 175.900 -0.069 0.000 1.275 138 Y CA -0.023 58.054 58.100 -0.038 0.000 1.590 138 Y CB 0.250 38.691 38.460 -0.032 0.000 1.218 138 Y HN 0.155 nan 8.280 nan 0.000 0.576 139 R N 5.863 126.025 120.500 -0.564 0.000 2.204 139 R HA 0.383 4.723 4.340 -0.000 0.000 0.341 139 R C -1.355 174.623 176.300 -0.537 0.000 1.035 139 R CA -0.568 55.276 56.100 -0.426 0.000 0.887 139 R CB 0.238 30.344 30.300 -0.322 0.000 1.114 139 R HN 0.591 nan 8.270 nan 0.000 0.473 140 V N 6.104 125.829 119.914 -0.316 0.000 2.485 140 V HA 0.083 4.203 4.120 -0.000 0.000 0.287 140 V C 0.999 176.848 176.094 -0.408 0.000 1.022 140 V CA 0.197 62.339 62.300 -0.264 0.000 1.067 140 V CB 0.352 31.948 31.823 -0.378 0.000 0.967 140 V HN 0.721 nan 8.190 nan 0.000 0.479 141 R N 5.092 125.499 120.500 -0.156 0.000 2.580 141 R HA 0.359 4.699 4.340 -0.000 0.000 0.267 141 R C -2.503 173.890 176.300 0.155 0.000 1.125 141 R CA -1.794 54.288 56.100 -0.031 0.000 1.188 141 R CB 0.235 30.534 30.300 -0.002 0.000 1.155 141 R HN 0.391 nan 8.270 nan 0.000 0.586 142 P HA 0.122 nan 4.420 nan 0.000 0.282 142 P C 0.102 177.521 177.300 0.199 0.000 1.262 142 P CA 0.445 63.738 63.100 0.323 0.000 0.773 142 P CB 0.885 32.712 31.700 0.211 0.000 0.879 143 G N 2.001 110.925 108.800 0.207 0.000 2.168 143 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.197 143 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.197 143 G C -0.436 174.543 174.900 0.132 0.000 0.997 143 G CA -0.557 44.625 45.100 0.138 0.000 0.658 143 G HN 0.474 nan 8.290 nan 0.000 0.513 144 D N 1.387 121.886 120.400 0.166 0.000 2.256 144 D HA 0.509 5.149 4.640 -0.000 0.000 0.250 144 D C 0.348 176.731 176.300 0.138 0.000 1.093 144 D CA 0.021 54.104 54.000 0.139 0.000 0.882 144 D CB 0.916 41.802 40.800 0.142 0.000 1.185 144 D HN 0.474 nan 8.370 nan 0.000 0.437 145 E N 1.454 121.717 120.200 0.104 0.000 2.200 145 E HA 0.441 4.791 4.350 -0.000 0.000 0.283 145 E C -0.491 176.168 176.600 0.099 0.000 1.015 145 E CA -0.597 55.863 56.400 0.099 0.000 0.819 145 E CB 1.152 30.899 29.700 0.078 0.000 1.081 145 E HN 0.258 nan 8.360 nan 0.000 0.397 146 I N 2.760 123.400 120.570 0.117 0.000 2.389 146 I HA 0.583 4.753 4.170 -0.000 0.000 0.288 146 I C -0.245 176.015 176.117 0.239 0.000 0.999 146 I CA -0.272 61.098 61.300 0.117 0.000 1.129 146 I CB 1.724 39.754 38.000 0.050 0.000 1.288 146 I HN 0.615 nan 8.210 nan 0.000 0.444 147 A N 4.423 127.416 122.820 0.288 0.000 2.599 147 A HA 0.826 5.146 4.320 -0.000 0.000 0.290 147 A C -0.541 177.212 177.584 0.283 0.000 1.101 147 A CA -0.690 51.598 52.037 0.419 0.000 0.674 147 A CB 0.576 19.691 19.000 0.191 0.000 1.277 147 A HN 0.303 nan 8.150 nan 0.000 0.419 148 V N -0.320 119.642 119.914 0.081 0.000 3.893 148 V HA 0.546 4.665 4.120 -0.000 0.000 0.284 148 V C 1.022 177.135 176.094 0.031 0.000 1.040 148 V CA 0.700 63.010 62.300 0.016 0.000 1.050 148 V CB 0.748 32.472 31.823 -0.165 0.000 1.209 148 V HN 1.897 nan 8.190 nan 0.000 0.457 149 A N -1.180 121.656 122.820 0.027 0.000 2.593 149 A HA 0.623 4.943 4.320 -0.000 0.000 0.290 149 A C 0.634 178.230 177.584 0.018 0.000 1.126 149 A CA -0.083 51.971 52.037 0.029 0.000 0.695 149 A CB 1.080 20.110 19.000 0.049 0.000 1.290 149 A HN 0.811 nan 8.150 nan 0.000 0.414 150 E N 1.645 121.854 120.200 0.014 0.000 2.146 150 E HA -0.383 3.967 4.350 -0.000 0.000 0.241 150 E C 1.463 178.072 176.600 0.014 0.000 0.937 150 E CA 2.023 58.428 56.400 0.009 0.000 0.916 150 E CB -0.986 28.721 29.700 0.012 0.000 0.884 150 E HN 0.748 nan 8.360 nan 0.000 0.561 151 K N 0.743 121.160 120.400 0.029 0.000 2.127 151 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 151 K C 2.386 179.012 176.600 0.042 0.000 1.050 151 K CA 2.183 58.493 56.287 0.038 0.000 0.929 151 K CB -0.150 32.384 32.500 0.056 0.000 0.715 151 K HN 0.281 nan 8.250 nan 0.000 0.457 152 S N 0.172 115.914 115.700 0.069 0.000 2.436 152 S HA -0.014 4.456 4.470 -0.000 0.000 0.228 152 S C 1.476 176.037 174.600 -0.066 0.000 1.014 152 S CA 0.388 58.593 58.200 0.008 0.000 0.950 152 S CB -0.108 63.153 63.200 0.101 0.000 0.784 152 S HN 0.327 nan 8.310 nan 0.000 0.504 153 R N 1.913 122.389 120.500 -0.041 0.000 2.455 153 R HA 0.044 4.384 4.340 -0.000 0.000 0.211 153 R C -0.214 176.044 176.300 -0.069 0.000 1.143 153 R CA 0.596 56.657 56.100 -0.066 0.000 1.110 153 R CB -0.182 30.090 30.300 -0.047 0.000 0.819 153 R HN 0.295 nan 8.270 nan 0.000 0.485 154 N N -0.260 118.400 118.700 -0.066 0.000 2.545 154 N HA 0.096 4.836 4.740 -0.000 0.000 0.283 154 N C -0.996 174.476 175.510 -0.064 0.000 1.596 154 N CA -0.090 52.925 53.050 -0.059 0.000 0.862 154 N CB 0.865 39.328 38.487 -0.040 0.000 1.422 154 N HN 0.027 nan 8.380 nan 0.000 0.489 155 L N 0.017 121.187 121.223 -0.088 0.000 2.365 155 L HA 0.433 4.772 4.340 -0.000 0.000 0.267 155 L C 1.482 178.306 176.870 -0.076 0.000 1.033 155 L CA -0.732 54.055 54.840 -0.088 0.000 0.802 155 L CB 1.042 43.018 42.059 -0.139 0.000 1.267 155 L HN -0.156 nan 8.230 nan 0.000 0.457 156 E N 0.331 120.496 120.200 -0.059 0.000 2.006 156 E HA -0.183 4.166 4.350 -0.000 0.000 0.192 156 E C 1.668 178.241 176.600 -0.046 0.000 0.993 156 E CA 0.870 57.242 56.400 -0.045 0.000 0.808 156 E CB -0.239 29.442 29.700 -0.031 0.000 0.764 156 E HN 0.445 nan 8.360 nan 0.000 0.449 157 L N 0.840 122.037 121.223 -0.043 0.000 2.030 157 L HA -0.255 4.085 4.340 -0.000 0.000 0.222 157 L C 2.034 178.880 176.870 -0.039 0.000 1.082 157 L CA 1.703 56.526 54.840 -0.029 0.000 0.785 157 L CB -0.628 41.415 42.059 -0.027 0.000 0.895 157 L HN 0.243 nan 8.230 nan 0.000 0.439 158 I N -0.982 119.544 120.570 -0.074 0.000 2.163 158 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 158 I C 2.638 178.700 176.117 -0.091 0.000 1.085 158 I CA 1.221 62.464 61.300 -0.096 0.000 1.347 158 I CB -0.991 36.929 38.000 -0.134 0.000 1.044 158 I HN 0.360 nan 8.210 nan 0.000 0.408 159 R N 0.752 121.206 120.500 -0.075 0.000 2.127 159 R HA -0.199 4.141 4.340 -0.000 0.000 0.228 159 R C 2.130 178.398 176.300 -0.053 0.000 1.125 159 R CA 1.570 57.631 56.100 -0.066 0.000 0.904 159 R CB -1.197 29.071 30.300 -0.052 0.000 0.831 159 R HN 0.530 nan 8.270 nan 0.000 0.431 160 Q N 0.557 120.334 119.800 -0.038 0.000 1.998 160 Q HA -0.224 4.116 4.340 -0.000 0.000 0.209 160 Q C 1.870 177.856 176.000 -0.023 0.000 1.002 160 Q CA 2.107 57.894 55.803 -0.027 0.000 0.858 160 Q CB -0.504 28.224 28.738 -0.017 0.000 0.932 160 Q HN 0.376 nan 8.270 nan 0.000 0.416 161 N N 0.211 118.904 118.700 -0.012 0.000 2.242 161 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 161 N C 1.469 176.978 175.510 -0.003 0.000 1.005 161 N CA 1.243 54.299 53.050 0.010 0.000 0.877 161 N CB -0.120 38.390 38.487 0.039 0.000 0.983 161 N HN 0.234 nan 8.380 nan 0.000 0.439 162 L N -1.002 120.196 121.223 -0.042 0.000 2.316 162 L HA 0.104 4.444 4.340 -0.000 0.000 0.207 162 L C 2.145 178.987 176.870 -0.048 0.000 1.070 162 L CA 0.296 55.101 54.840 -0.059 0.000 0.820 162 L CB -0.193 41.794 42.059 -0.121 0.000 0.992 162 L HN 0.023 nan 8.230 nan 0.000 0.466 163 E N 1.349 121.521 120.200 -0.046 0.000 2.058 163 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 163 E C 2.160 178.737 176.600 -0.038 0.000 0.997 163 E CA 1.775 58.150 56.400 -0.041 0.000 0.801 163 E CB -0.083 29.594 29.700 -0.037 0.000 0.746 163 E HN 0.347 nan 8.360 nan 0.000 0.450 164 A N 0.503 123.301 122.820 -0.037 0.000 1.917 164 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 164 A C 2.086 179.644 177.584 -0.044 0.000 1.182 164 A CA 2.095 54.107 52.037 -0.043 0.000 0.633 164 A CB -0.580 18.394 19.000 -0.043 0.000 0.819 164 A HN 0.325 nan 8.150 nan 0.000 0.448 165 M N -0.045 119.534 119.600 -0.034 0.000 2.539 165 M HA 0.009 4.489 4.480 -0.000 0.000 0.261 165 M C 0.460 176.740 176.300 -0.034 0.000 1.069 165 M CA 0.703 55.985 55.300 -0.030 0.000 1.081 165 M CB -1.139 31.458 32.600 -0.005 0.000 1.412 165 M HN 0.234 nan 8.290 nan 0.000 0.482 166 K N 0.468 120.847 120.400 -0.035 0.000 2.378 166 K HA 0.267 4.587 4.320 -0.000 0.000 0.288 166 K C 1.108 177.686 176.600 -0.036 0.000 1.057 166 K CA 0.600 56.867 56.287 -0.034 0.000 0.971 166 K CB 0.267 32.747 32.500 -0.033 0.000 0.975 166 K HN 0.449 nan 8.250 nan 0.000 0.475 167 G N 3.116 111.896 108.800 -0.034 0.000 2.284 167 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.230 167 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.230 167 G C 0.558 175.434 174.900 -0.041 0.000 1.021 167 G CA -0.198 44.881 45.100 -0.035 0.000 0.619 167 G HN 0.586 nan 8.290 nan 0.000 0.510 168 R N 0.602 121.074 120.500 -0.047 0.000 3.064 168 R HA 0.529 4.868 4.340 -0.000 0.000 0.280 168 R C 0.204 176.467 176.300 -0.062 0.000 1.182 168 R CA 0.578 56.644 56.100 -0.057 0.000 1.155 168 R CB 0.112 30.374 30.300 -0.063 0.000 1.112 168 R HN 0.302 nan 8.270 nan 0.000 0.564 169 K N -0.109 120.244 120.400 -0.078 0.000 2.501 169 K HA 0.354 4.674 4.320 -0.000 0.000 0.252 169 K C -1.408 175.113 176.600 -0.133 0.000 0.934 169 K CA -0.698 55.532 56.287 -0.094 0.000 0.797 169 K CB 2.577 35.026 32.500 -0.085 0.000 1.270 169 K HN 0.152 nan 8.250 nan 0.000 0.431 170 V N 1.072 120.888 119.914 -0.164 0.000 2.850 170 V HA 0.420 4.540 4.120 -0.000 0.000 0.315 170 V C 0.792 176.666 176.094 -0.366 0.000 1.064 170 V CA -0.859 61.294 62.300 -0.245 0.000 0.979 170 V CB 1.671 33.363 31.823 -0.218 0.000 1.039 170 V HN 0.961 nan 8.190 nan 0.000 0.452 171 G N 2.856 111.300 108.800 -0.593 0.000 2.552 171 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.228 171 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.228 171 G C -1.633 172.851 174.900 -0.694 0.000 1.150 171 G CA -0.199 44.309 45.100 -0.986 0.000 0.857 171 G HN 0.684 nan 8.290 nan 0.000 0.512 172 P HA -0.102 nan 4.420 nan 0.000 0.219 172 P C 1.277 178.555 177.300 -0.035 0.000 1.146 172 P CA 1.838 64.892 63.100 -0.078 0.000 0.808 172 P CB 0.045 31.811 31.700 0.109 0.000 0.779 173 W N -1.895 119.342 121.300 -0.105 0.000 3.278 173 W HA 0.410 5.069 4.660 -0.000 0.000 0.308 173 W C -0.172 176.228 176.519 -0.199 0.000 1.253 173 W CA -0.265 56.980 57.345 -0.166 0.000 1.759 173 W CB -0.719 28.603 29.460 -0.231 0.000 1.093 173 W HN -0.246 nan 8.180 nan 0.000 0.648 174 L N 1.931 122.777 121.223 -0.628 0.000 2.286 174 L HA 0.723 5.063 4.340 -0.000 0.000 0.265 174 L C 0.300 177.020 176.870 -0.249 0.000 1.012 174 L CA -1.185 53.374 54.840 -0.468 0.000 0.818 174 L CB 2.001 43.677 42.059 -0.639 0.000 1.337 174 L HN -0.040 nan 8.230 nan 0.000 0.438 175 S N 0.704 116.316 115.700 -0.146 0.000 2.588 175 S HA 0.807 5.276 4.470 -0.000 0.000 0.275 175 S C -1.319 173.261 174.600 -0.033 0.000 1.130 175 S CA -0.733 57.420 58.200 -0.078 0.000 0.855 175 S CB 2.379 65.557 63.200 -0.037 0.000 1.116 175 S HN 0.402 nan 8.310 nan 0.000 0.472 176 L N 1.998 123.214 121.223 -0.012 0.000 2.611 176 L HA 0.486 4.826 4.340 -0.000 0.000 0.263 176 L C -1.514 175.375 176.870 0.030 0.000 0.969 176 L CA -0.145 54.717 54.840 0.036 0.000 0.894 176 L CB 1.729 43.812 42.059 0.040 0.000 1.229 176 L HN 0.952 nan 8.230 nan 0.000 0.416 177 D N 3.516 123.940 120.400 0.040 0.000 2.517 177 D HA 0.142 4.782 4.640 -0.000 0.000 0.220 177 D C 1.139 177.442 176.300 0.004 0.000 1.158 177 D CA -0.132 53.878 54.000 0.017 0.000 0.992 177 D CB 0.720 41.531 40.800 0.018 0.000 1.058 177 D HN 0.346 nan 8.370 nan 0.000 0.516 178 V N 2.972 122.882 119.914 -0.006 0.000 2.546 178 V HA -0.282 3.838 4.120 -0.000 0.000 0.254 178 V C 2.182 178.245 176.094 -0.051 0.000 1.076 178 V CA 1.683 63.964 62.300 -0.033 0.000 1.087 178 V CB -0.710 31.094 31.823 -0.032 0.000 0.674 178 V HN 0.527 nan 8.190 nan 0.000 0.470 179 E N 1.073 121.252 120.200 -0.035 0.000 2.013 179 E HA -0.185 4.165 4.350 -0.000 0.000 0.202 179 E C 2.108 178.681 176.600 -0.045 0.000 1.018 179 E CA 1.547 57.925 56.400 -0.036 0.000 0.834 179 E CB -0.493 29.193 29.700 -0.024 0.000 0.770 179 E HN 0.636 nan 8.360 nan 0.000 0.459 180 G N -0.033 108.745 108.800 -0.036 0.000 3.262 180 G HA2 0.141 4.100 3.960 -0.000 0.000 0.228 180 G HA3 0.141 4.100 3.960 -0.000 0.000 0.228 180 G C 0.123 174.988 174.900 -0.059 0.000 1.197 180 G CA -0.275 44.802 45.100 -0.038 0.000 0.819 180 G HN 0.136 nan 8.290 nan 0.000 0.531 181 M N 0.123 119.666 119.600 -0.095 0.000 3.574 181 M HA -0.187 4.292 4.480 -0.000 0.000 0.163 181 M C -0.146 176.083 176.300 -0.118 0.000 1.436 181 M CA 0.984 56.169 55.300 -0.192 0.000 0.948 181 M CB -1.383 31.058 32.600 -0.265 0.000 1.302 181 M HN 0.631 nan 8.290 nan 0.000 0.523 182 K N -0.261 120.153 120.400 0.023 0.000 2.672 182 K HA 0.916 5.236 4.320 -0.000 0.000 0.295 182 K C -0.312 176.421 176.600 0.221 0.000 1.042 182 K CA -0.762 55.637 56.287 0.187 0.000 0.869 182 K CB 1.789 34.351 32.500 0.103 0.000 1.541 182 K HN 0.320 nan 8.250 nan 0.000 0.396 183 G N 0.184 109.110 108.800 0.209 0.000 2.753 183 G HA2 0.625 4.585 3.960 -0.000 0.000 0.303 183 G HA3 0.625 4.585 3.960 -0.000 0.000 0.303 183 G C -1.763 173.198 174.900 0.102 0.000 1.242 183 G CA -0.795 44.381 45.100 0.127 0.000 0.810 183 G HN 0.400 nan 8.290 nan 0.000 0.515 184 K N -0.956 119.493 120.400 0.082 0.000 2.562 184 K HA 0.349 4.669 4.320 -0.000 0.000 0.267 184 K C -2.062 174.634 176.600 0.159 0.000 0.938 184 K CA -0.677 55.680 56.287 0.117 0.000 0.840 184 K CB 2.910 35.461 32.500 0.084 0.000 1.390 184 K HN 0.295 nan 8.250 nan 0.000 0.428 185 F N 4.271 124.264 119.950 0.072 0.000 2.351 185 F HA 0.249 4.776 4.527 -0.000 0.000 0.362 185 F C 0.830 176.707 175.800 0.129 0.000 1.131 185 F CA -0.487 57.589 58.000 0.128 0.000 1.187 185 F CB 0.084 39.166 39.000 0.137 0.000 1.434 185 F HN 0.487 nan 8.300 nan 0.000 0.553 186 L N 4.192 125.394 121.223 -0.035 0.000 2.056 186 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 186 L C 0.964 177.822 176.870 -0.020 0.000 1.078 186 L CA 1.041 55.878 54.840 -0.004 0.000 0.749 186 L CB -0.330 41.721 42.059 -0.013 0.000 0.901 186 L HN 0.554 nan 8.230 nan 0.000 0.433 187 R N -1.761 118.653 120.500 -0.143 0.000 2.741 187 R HA 0.388 4.728 4.340 -0.000 0.000 0.274 187 R C -1.387 174.726 176.300 -0.311 0.000 1.029 187 R CA -0.977 55.055 56.100 -0.112 0.000 0.880 187 R CB 0.849 31.125 30.300 -0.039 0.000 1.264 187 R HN -0.190 nan 8.270 nan 0.000 0.465 188 L N 2.841 123.971 121.223 -0.155 0.000 2.410 188 L HA 0.313 4.653 4.340 -0.000 0.000 0.273 188 L C -1.737 174.869 176.870 -0.440 0.000 1.144 188 L CA -1.803 52.917 54.840 -0.199 0.000 0.863 188 L CB 0.852 42.881 42.059 -0.051 0.000 1.140 188 L HN 0.490 nan 8.230 nan 0.000 0.463 189 P HA -0.066 nan 4.420 nan 0.000 0.260 189 P C -0.923 176.055 177.300 -0.538 0.000 1.185 189 P CA -0.118 62.270 63.100 -1.187 0.000 0.763 189 P CB 0.626 31.136 31.700 -1.983 0.000 0.776 190 D N 2.699 122.904 120.400 -0.325 0.000 2.304 190 D HA 0.063 4.702 4.640 -0.000 0.000 0.250 190 D C 1.561 177.776 176.300 -0.141 0.000 1.107 190 D CA -0.432 53.468 54.000 -0.166 0.000 0.885 190 D CB 0.775 41.527 40.800 -0.080 0.000 1.192 190 D HN 0.060 nan 8.370 nan 0.000 0.436 191 R N 2.462 122.906 120.500 -0.094 0.000 2.224 191 R HA -0.302 4.038 4.340 -0.000 0.000 0.251 191 R C 1.451 177.735 176.300 -0.028 0.000 1.123 191 R CA 2.333 58.402 56.100 -0.052 0.000 0.944 191 R CB -0.691 29.600 30.300 -0.016 0.000 0.910 191 R HN 0.597 nan 8.270 nan 0.000 0.440 192 E N 0.154 120.347 120.200 -0.011 0.000 2.284 192 E HA -0.168 4.182 4.350 -0.000 0.000 0.200 192 E C 0.875 177.499 176.600 0.040 0.000 1.008 192 E CA 1.733 58.142 56.400 0.016 0.000 0.829 192 E CB -0.270 29.441 29.700 0.018 0.000 0.744 192 E HN 0.493 nan 8.360 nan 0.000 0.491 193 D N -0.873 119.545 120.400 0.030 0.000 2.349 193 D HA -0.021 4.619 4.640 -0.000 0.000 0.224 193 D C -0.207 176.191 176.300 0.164 0.000 1.029 193 D CA 0.221 54.302 54.000 0.135 0.000 0.879 193 D CB 0.411 41.317 40.800 0.176 0.000 0.906 193 D HN 0.097 nan 8.370 nan 0.000 0.528 194 L N 0.953 122.209 121.223 0.055 0.000 2.342 194 L HA 0.471 4.811 4.340 -0.000 0.000 0.276 194 L C -0.060 176.855 176.870 0.076 0.000 0.997 194 L CA -0.642 54.247 54.840 0.083 0.000 0.838 194 L CB 1.448 43.523 42.059 0.026 0.000 1.224 194 L HN -0.236 nan 8.230 nan 0.000 0.416 195 A N 5.445 128.314 122.820 0.081 0.000 3.158 195 A HA 0.610 4.930 4.320 -0.000 0.000 0.319 195 A C -0.306 177.305 177.584 0.045 0.000 1.204 195 A CA -0.376 51.694 52.037 0.055 0.000 0.992 195 A CB -0.246 18.780 19.000 0.043 0.000 1.110 195 A HN 0.530 nan 8.150 nan 0.000 0.519 196 L N 2.090 123.347 121.223 0.056 0.000 2.276 196 L HA 0.369 4.709 4.340 -0.000 0.000 0.286 196 L C -1.628 175.271 176.870 0.048 0.000 1.061 196 L CA -1.526 53.342 54.840 0.046 0.000 0.807 196 L CB 0.610 42.711 42.059 0.070 0.000 1.177 196 L HN 0.303 nan 8.230 nan 0.000 0.429 197 P HA -0.029 nan 4.420 nan 0.000 0.233 197 P C -0.602 176.717 177.300 0.033 0.000 1.576 197 P CA 0.441 63.561 63.100 0.033 0.000 0.962 197 P CB 0.011 31.729 31.700 0.029 0.000 1.859 198 V N 1.981 121.924 119.914 0.050 0.000 2.653 198 V HA 0.130 4.250 4.120 -0.000 0.000 0.298 198 V C -0.128 176.014 176.094 0.079 0.000 1.097 198 V CA -0.824 61.513 62.300 0.061 0.000 0.908 198 V CB 2.011 33.883 31.823 0.082 0.000 1.024 198 V HN 0.148 nan 8.190 nan 0.000 0.435 199 N N 4.343 123.083 118.700 0.067 0.000 2.421 199 N HA 0.071 4.811 4.740 -0.000 0.000 0.260 199 N C 1.518 177.095 175.510 0.110 0.000 1.173 199 N CA 0.156 53.251 53.050 0.076 0.000 0.960 199 N CB 0.798 39.319 38.487 0.056 0.000 1.273 199 N HN 0.773 nan 8.380 nan 0.000 0.497 200 E N 2.691 122.979 120.200 0.147 0.000 2.147 200 E HA -0.347 4.003 4.350 -0.000 0.000 0.199 200 E C 0.610 177.329 176.600 0.200 0.000 1.005 200 E CA 1.233 57.764 56.400 0.219 0.000 0.810 200 E CB -0.266 29.584 29.700 0.249 0.000 0.736 200 E HN 0.623 nan 8.360 nan 0.000 0.460 201 Q N 0.601 120.488 119.800 0.145 0.000 2.268 201 Q HA -0.109 4.231 4.340 -0.000 0.000 0.210 201 Q C 2.471 178.545 176.000 0.123 0.000 0.988 201 Q CA 1.192 57.071 55.803 0.128 0.000 0.883 201 Q CB -0.284 28.508 28.738 0.090 0.000 0.911 201 Q HN 0.506 nan 8.270 nan 0.000 0.430 202 L N -0.929 120.357 121.223 0.105 0.000 2.109 202 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 202 L C 2.377 179.308 176.870 0.102 0.000 1.086 202 L CA 0.479 55.367 54.840 0.080 0.000 0.760 202 L CB -0.474 41.605 42.059 0.033 0.000 0.910 202 L HN 0.008 nan 8.230 nan 0.000 0.437 203 V N 0.203 120.200 119.914 0.138 0.000 2.295 203 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 203 V C 2.489 178.678 176.094 0.159 0.000 1.049 203 V CA 1.391 63.787 62.300 0.160 0.000 1.024 203 V CB -0.268 31.758 31.823 0.338 0.000 0.648 203 V HN 0.219 nan 8.190 nan 0.000 0.447 204 I N 0.251 120.989 120.570 0.280 0.000 2.032 204 I HA -0.283 3.887 4.170 -0.000 0.000 0.228 204 I C 2.565 178.805 176.117 0.205 0.000 1.030 204 I CA 1.951 63.475 61.300 0.374 0.000 1.318 204 I CB -1.504 36.670 38.000 0.290 0.000 1.049 204 I HN 0.416 nan 8.210 nan 0.000 0.387 205 E N 0.328 120.616 120.200 0.146 0.000 2.197 205 E HA -0.317 4.033 4.350 -0.000 0.000 0.205 205 E C 2.042 178.660 176.600 0.031 0.000 1.029 205 E CA 1.845 58.298 56.400 0.089 0.000 0.828 205 E CB -0.538 29.211 29.700 0.081 0.000 0.737 205 E HN 0.478 nan 8.360 nan 0.000 0.464 206 F N 0.477 120.339 119.950 -0.146 0.000 2.373 206 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 206 F C 0.409 175.968 175.800 -0.403 0.000 1.080 206 F CA 0.905 58.730 58.000 -0.292 0.000 1.417 206 F CB -0.101 38.626 39.000 -0.457 0.000 1.070 206 F HN -0.073 nan 8.300 nan 0.000 0.546 207 Y N 0.730 120.818 120.300 -0.353 0.000 2.821 207 Y HA 0.323 4.873 4.550 -0.000 0.000 0.331 207 Y C 0.476 176.232 175.900 -0.240 0.000 1.251 207 Y CA -0.076 57.765 58.100 -0.431 0.000 1.494 207 Y CB -0.074 38.115 38.460 -0.452 0.000 1.493 207 Y HN 0.044 nan 8.280 nan 0.000 0.496 208 S N -0.023 115.570 115.700 -0.178 0.000 3.813 208 S HA -0.008 4.462 4.470 -0.000 0.000 0.119 208 S C 0.363 174.883 174.600 -0.133 0.000 0.833 208 S CA -0.915 57.228 58.200 -0.095 0.000 1.053 208 S CB -0.230 62.945 63.200 -0.041 0.000 1.019 208 S HN 0.725 nan 8.310 nan 0.000 0.693 209 R N 0.000 120.358 120.500 -0.237 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 55.993 56.100 -0.179 0.000 0.921 209 R CB 0.000 30.194 30.300 -0.177 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535