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 3ias_1_K DATA FIRST_RESID 3 DATA SEQUENCE FFDDKQDFLE ETFAKYPPEG RRAAIMPLLR RVQQEEGWIR PERIEEIARL DATA SEQUENCE VGTTPTEVMG VASFYSYYQF VPTGKYHLQV CATLSCKLAG AEELWDYLTE DATA SEQUENCE TLGIGPGEVT PDGLFSVQKV ECLGSCHTAP VIQVNDEPYV EcVTRARLEA DATA SEQUENCE LLAGLRAGKR LEEIELPGKc GHHVHEVE 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.622 175.800 -0.297 0.000 0.967 3 F CA 0.000 57.862 58.000 -0.230 0.000 1.383 3 F CB 0.000 38.794 39.000 -0.343 0.000 1.145 4 F N 2.506 122.681 119.950 0.375 0.000 2.797 4 F HA 0.134 4.662 4.527 0.000 0.000 0.302 4 F C 1.393 177.272 175.800 0.132 0.000 1.130 4 F CA 0.936 59.100 58.000 0.273 0.000 1.387 4 F CB -0.540 38.615 39.000 0.259 0.000 1.107 4 F HN 0.069 nan 8.300 nan 0.000 0.577 5 D N -0.427 120.089 120.400 0.192 0.000 2.178 5 D HA -0.226 4.414 4.640 0.000 0.000 0.201 5 D C 1.934 178.269 176.300 0.058 0.000 0.980 5 D CA 1.263 55.331 54.000 0.112 0.000 0.842 5 D CB -0.275 40.561 40.800 0.060 0.000 0.948 5 D HN 0.197 nan 8.370 nan 0.000 0.472 6 D N 1.541 121.931 120.400 -0.017 0.000 2.081 6 D HA -0.150 4.490 4.640 0.000 0.000 0.194 6 D C 0.736 177.034 176.300 -0.003 0.000 0.986 6 D CA 1.066 55.026 54.000 -0.067 0.000 0.837 6 D CB -0.005 40.669 40.800 -0.210 0.000 0.985 6 D HN 0.141 nan 8.370 nan 0.000 0.448 7 K N 1.929 122.344 120.400 0.024 0.000 2.222 7 K HA 0.111 4.431 4.320 0.000 0.000 0.243 7 K C 0.697 177.438 176.600 0.235 0.000 1.160 7 K CA -0.181 56.171 56.287 0.109 0.000 1.090 7 K CB 0.995 33.546 32.500 0.085 0.000 1.694 7 K HN 0.176 nan 8.250 nan 0.000 0.361 8 Q N 0.911 120.815 119.800 0.174 0.000 2.224 8 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 8 Q C 0.449 176.557 176.000 0.180 0.000 0.970 8 Q CA 1.220 57.134 55.803 0.185 0.000 0.865 8 Q CB 0.104 28.915 28.738 0.122 0.000 0.922 8 Q HN 0.563 nan 8.270 nan 0.000 0.445 9 D N -0.273 120.224 120.400 0.161 0.000 2.312 9 D HA -0.084 4.556 4.640 0.000 0.000 0.211 9 D C 1.454 177.849 176.300 0.160 0.000 0.964 9 D CA 0.364 54.441 54.000 0.129 0.000 0.877 9 D CB -0.121 40.739 40.800 0.101 0.000 0.924 9 D HN 0.188 nan 8.370 nan 0.000 0.515 10 F N 1.062 121.064 119.950 0.087 0.000 2.118 10 F HA -0.028 4.499 4.527 0.000 0.000 0.293 10 F C 2.064 177.898 175.800 0.056 0.000 1.102 10 F CA 0.747 58.797 58.000 0.083 0.000 1.247 10 F CB -0.198 38.884 39.000 0.138 0.000 1.017 10 F HN -0.191 nan 8.300 nan 0.000 0.475 11 L N 0.465 121.785 121.223 0.162 0.000 1.963 11 L HA -0.295 4.045 4.340 0.000 0.000 0.220 11 L C 2.403 179.288 176.870 0.024 0.000 1.076 11 L CA 2.137 56.984 54.840 0.012 0.000 0.772 11 L CB -1.315 40.894 42.059 0.251 0.000 0.892 11 L HN 0.227 nan 8.230 nan 0.000 0.435 12 E N -0.062 120.205 120.200 0.112 0.000 2.132 12 E HA -0.365 3.985 4.350 0.000 0.000 0.218 12 E C 2.089 178.693 176.600 0.006 0.000 1.058 12 E CA 2.328 58.782 56.400 0.089 0.000 0.882 12 E CB -0.271 29.463 29.700 0.057 0.000 0.774 12 E HN 0.549 nan 8.360 nan 0.000 0.467 13 E N 0.067 120.209 120.200 -0.097 0.000 2.072 13 E HA -0.170 4.180 4.350 0.000 0.000 0.191 13 E C 2.117 178.571 176.600 -0.244 0.000 0.985 13 E CA 1.995 58.303 56.400 -0.153 0.000 0.801 13 E CB -0.015 29.589 29.700 -0.160 0.000 0.750 13 E HN 0.354 nan 8.360 nan 0.000 0.452 14 T N -1.297 113.009 114.554 -0.414 0.000 2.857 14 T HA -0.082 4.268 4.350 0.000 0.000 0.266 14 T C 1.690 176.203 174.700 -0.313 0.000 1.048 14 T CA 0.689 62.513 62.100 -0.462 0.000 1.139 14 T CB -0.591 67.874 68.868 -0.672 0.000 0.874 14 T HN 0.078 nan 8.240 nan 0.000 0.455 15 F N 2.469 122.328 119.950 -0.151 0.000 2.250 15 F HA 0.164 4.691 4.527 0.000 0.000 0.301 15 F C 2.771 178.523 175.800 -0.080 0.000 1.077 15 F CA 0.226 58.205 58.000 -0.036 0.000 1.348 15 F CB -0.863 38.115 39.000 -0.035 0.000 1.040 15 F HN 0.282 nan 8.300 nan 0.000 0.509 16 A N -0.266 122.566 122.820 0.020 0.000 1.969 16 A HA -0.168 4.152 4.320 0.000 0.000 0.218 16 A C 2.209 179.696 177.584 -0.163 0.000 1.169 16 A CA 1.192 53.201 52.037 -0.047 0.000 0.635 16 A CB -0.516 18.446 19.000 -0.063 0.000 0.810 16 A HN 0.316 nan 8.150 nan 0.000 0.445 17 K N -1.474 118.700 120.400 -0.377 0.000 2.281 17 K HA -0.093 4.227 4.320 0.000 0.000 0.203 17 K C -0.563 175.675 176.600 -0.604 0.000 1.046 17 K CA 0.797 56.730 56.287 -0.590 0.000 0.938 17 K CB -0.200 31.759 32.500 -0.903 0.000 0.737 17 K HN 0.658 nan 8.250 nan 0.000 0.458 18 Y N -0.245 120.060 120.300 0.008 0.000 2.562 18 Y HA 0.335 4.885 4.550 0.000 0.000 0.343 18 Y C -2.253 173.666 175.900 0.031 0.000 1.025 18 Y CA -3.841 54.270 58.100 0.019 0.000 1.082 18 Y CB -0.037 38.438 38.460 0.025 0.000 1.264 18 Y HN -0.207 nan 8.280 nan 0.000 0.478 19 P HA -0.050 nan 4.420 nan 0.000 0.270 19 P C -1.767 175.588 177.300 0.092 0.000 1.216 19 P CA -0.697 62.462 63.100 0.099 0.000 0.788 19 P CB 0.253 31.999 31.700 0.077 0.000 0.883 20 P HA -0.169 nan 4.420 nan 0.000 0.219 20 P C 1.056 178.363 177.300 0.011 0.000 1.150 20 P CA 1.530 64.639 63.100 0.015 0.000 0.814 20 P CB 0.053 31.752 31.700 -0.002 0.000 0.787 21 E N 0.666 120.878 120.200 0.020 0.000 2.190 21 E HA -0.019 4.331 4.350 0.000 0.000 0.191 21 E C 1.549 178.161 176.600 0.020 0.000 0.978 21 E CA 0.965 57.372 56.400 0.012 0.000 0.839 21 E CB -1.158 28.547 29.700 0.009 0.000 0.787 21 E HN 0.130 nan 8.360 nan 0.000 0.473 22 G N 1.808 110.629 108.800 0.036 0.000 3.541 22 G HA2 0.097 4.057 3.960 0.000 0.000 0.253 22 G HA3 0.097 4.057 3.960 0.000 0.000 0.253 22 G C 0.833 175.760 174.900 0.045 0.000 1.017 22 G CA -0.539 44.574 45.100 0.021 0.000 1.832 22 G HN 0.069 nan 8.290 nan 0.000 0.649 23 R N 0.085 120.632 120.500 0.078 0.000 2.120 23 R HA -0.040 4.300 4.340 0.000 0.000 0.234 23 R C 2.320 178.698 176.300 0.130 0.000 1.123 23 R CA 0.482 56.694 56.100 0.188 0.000 0.975 23 R CB -0.050 30.329 30.300 0.132 0.000 0.866 23 R HN 0.239 nan 8.270 nan 0.000 0.446 24 R N 0.664 121.182 120.500 0.029 0.000 2.174 24 R HA -0.178 4.162 4.340 0.000 0.000 0.253 24 R C 2.170 178.397 176.300 -0.122 0.000 1.165 24 R CA 1.436 57.522 56.100 -0.024 0.000 0.984 24 R CB -0.641 29.641 30.300 -0.030 0.000 0.873 24 R HN 0.271 nan 8.270 nan 0.000 0.456 25 A N 1.315 123.985 122.820 -0.249 0.000 1.948 25 A HA -0.160 4.160 4.320 0.000 0.000 0.220 25 A C 2.391 179.650 177.584 -0.542 0.000 1.177 25 A CA 1.916 53.599 52.037 -0.590 0.000 0.636 25 A CB -0.513 17.727 19.000 -1.267 0.000 0.815 25 A HN 0.398 nan 8.150 nan 0.000 0.449 26 A N -0.460 122.172 122.820 -0.313 0.000 2.067 26 A HA -0.003 4.317 4.320 0.000 0.000 0.219 26 A C 1.964 179.428 177.584 -0.200 0.000 1.158 26 A CA 1.211 53.109 52.037 -0.232 0.000 0.661 26 A CB -0.631 18.074 19.000 -0.493 0.000 0.801 26 A HN 0.517 nan 8.150 nan 0.000 0.452 27 I N -0.500 119.982 120.570 -0.147 0.000 2.113 27 I HA -0.403 3.767 4.170 0.000 0.000 0.242 27 I C 2.806 178.875 176.117 -0.081 0.000 1.064 27 I CA 1.936 63.178 61.300 -0.096 0.000 1.320 27 I CB -0.334 37.646 38.000 -0.033 0.000 1.028 27 I HN 0.384 nan 8.210 nan 0.000 0.406 28 M N 0.074 119.637 119.600 -0.062 0.000 2.082 28 M HA -0.160 4.320 4.480 0.000 0.000 0.258 28 M C -0.297 176.008 176.300 0.009 0.000 1.071 28 M CA 2.191 57.483 55.300 -0.012 0.000 1.103 28 M CB -2.026 30.535 32.600 -0.065 0.000 1.307 28 M HN 0.142 nan 8.290 nan 0.000 0.409 29 P HA -0.105 nan 4.420 nan 0.000 0.218 29 P C 1.670 179.026 177.300 0.094 0.000 1.149 29 P CA 1.371 64.520 63.100 0.081 0.000 0.817 29 P CB -0.206 31.543 31.700 0.081 0.000 0.785 30 L N -1.051 120.147 121.223 -0.041 0.000 2.027 30 L HA -0.135 4.205 4.340 0.000 0.000 0.206 30 L C 2.676 179.482 176.870 -0.106 0.000 1.074 30 L CA 1.023 55.790 54.840 -0.123 0.000 0.745 30 L CB -1.181 40.637 42.059 -0.402 0.000 0.898 30 L HN -0.103 nan 8.230 nan 0.000 0.433 31 L N -0.001 121.091 121.223 -0.218 0.000 2.013 31 L HA -0.272 4.068 4.340 0.000 0.000 0.212 31 L C 2.772 179.369 176.870 -0.455 0.000 1.073 31 L CA 1.765 56.337 54.840 -0.446 0.000 0.753 31 L CB -1.181 40.438 42.059 -0.734 0.000 0.890 31 L HN 0.272 nan 8.230 nan 0.000 0.432 32 R N -0.252 120.119 120.500 -0.215 0.000 2.115 32 R HA -0.180 4.160 4.340 0.000 0.000 0.239 32 R C 2.470 178.769 176.300 -0.001 0.000 1.133 32 R CA 1.619 57.734 56.100 0.026 0.000 0.935 32 R CB -0.258 30.139 30.300 0.162 0.000 0.853 32 R HN 0.211 nan 8.270 nan 0.000 0.433 33 R N -0.415 120.081 120.500 -0.006 0.000 2.080 33 R HA -0.120 4.220 4.340 0.000 0.000 0.236 33 R C 2.200 178.409 176.300 -0.152 0.000 1.137 33 R CA 1.922 57.979 56.100 -0.072 0.000 0.943 33 R CB -0.681 29.527 30.300 -0.152 0.000 0.846 33 R HN 0.184 nan 8.270 nan 0.000 0.431 34 V N 1.389 121.136 119.914 -0.279 0.000 2.546 34 V HA -0.269 3.851 4.120 0.000 0.000 0.254 34 V C 2.531 178.413 176.094 -0.354 0.000 1.076 34 V CA 1.636 63.615 62.300 -0.535 0.000 1.087 34 V CB -0.537 30.898 31.823 -0.647 0.000 0.674 34 V HN 0.338 nan 8.190 nan 0.000 0.470 35 Q N 0.495 120.129 119.800 -0.276 0.000 1.946 35 Q HA -0.201 4.139 4.340 0.000 0.000 0.199 35 Q C 2.536 178.480 176.000 -0.093 0.000 0.979 35 Q CA 2.096 57.766 55.803 -0.222 0.000 0.834 35 Q CB -0.515 28.078 28.738 -0.242 0.000 0.899 35 Q HN 0.903 nan 8.270 nan 0.000 0.431 36 Q N -0.229 119.579 119.800 0.013 0.000 2.449 36 Q HA -0.156 4.184 4.340 0.000 0.000 0.214 36 Q C 1.326 177.322 176.000 -0.006 0.000 0.986 36 Q CA 1.125 56.961 55.803 0.056 0.000 0.893 36 Q CB 0.020 28.813 28.738 0.091 0.000 0.940 36 Q HN 0.266 nan 8.270 nan 0.000 0.477 37 E N 1.197 121.372 120.200 -0.041 0.000 2.099 37 E HA -0.007 4.343 4.350 0.000 0.000 0.191 37 E C 1.135 177.700 176.600 -0.058 0.000 0.962 37 E CA 0.736 57.114 56.400 -0.036 0.000 0.826 37 E CB 0.366 30.087 29.700 0.035 0.000 0.788 37 E HN 0.538 nan 8.360 nan 0.000 0.461 38 E N -0.844 119.294 120.200 -0.103 0.000 2.498 38 E HA 0.155 4.505 4.350 0.000 0.000 0.203 38 E C 0.870 177.388 176.600 -0.136 0.000 1.013 38 E CA 0.355 56.658 56.400 -0.161 0.000 0.927 38 E CB 1.087 30.608 29.700 -0.299 0.000 1.012 38 E HN 0.339 nan 8.360 nan 0.000 0.482 39 G N 1.672 110.430 108.800 -0.071 0.000 2.304 39 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 39 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 39 G C -0.037 174.925 174.900 0.102 0.000 1.014 39 G CA 0.688 45.808 45.100 0.034 0.000 0.619 39 G HN 0.275 nan 8.290 nan 0.000 0.525 40 W N -1.090 120.087 121.300 -0.206 0.000 2.982 40 W HA 0.665 5.325 4.660 0.000 0.000 0.344 40 W C -1.419 174.930 176.519 -0.285 0.000 1.215 40 W CA -1.932 55.251 57.345 -0.269 0.000 1.182 40 W CB 0.125 29.462 29.460 -0.206 0.000 1.437 40 W HN 0.162 nan 8.180 nan 0.000 0.570 41 I N 2.930 123.355 120.570 -0.241 0.000 2.321 41 I HA 0.361 4.531 4.170 0.000 0.000 0.291 41 I C 0.247 176.246 176.117 -0.196 0.000 0.998 41 I CA -0.936 60.122 61.300 -0.404 0.000 1.227 41 I CB 1.313 39.010 38.000 -0.505 0.000 1.368 41 I HN 0.224 nan 8.210 nan 0.000 0.466 42 R N 7.374 127.622 120.500 -0.420 0.000 2.457 42 R HA 0.295 4.635 4.340 0.000 0.000 0.284 42 R C -1.467 174.838 176.300 0.008 0.000 1.024 42 R CA -1.427 54.555 56.100 -0.196 0.000 1.025 42 R CB 0.584 30.654 30.300 -0.384 0.000 1.063 42 R HN 0.364 nan 8.270 nan 0.000 0.493 43 P HA -0.243 nan 4.420 nan 0.000 0.217 43 P C 0.188 177.520 177.300 0.054 0.000 1.151 43 P CA 1.516 64.683 63.100 0.112 0.000 0.849 43 P CB 0.375 32.147 31.700 0.121 0.000 0.787 44 E N -0.204 120.010 120.200 0.024 0.000 2.051 44 E HA -0.166 4.184 4.350 0.000 0.000 0.192 44 E C 2.269 178.870 176.600 0.002 0.000 0.991 44 E CA 1.113 57.521 56.400 0.013 0.000 0.799 44 E CB -0.593 29.109 29.700 0.002 0.000 0.748 44 E HN 0.235 nan 8.360 nan 0.000 0.449 45 R N 0.506 120.975 120.500 -0.051 0.000 2.105 45 R HA -0.113 4.227 4.340 0.000 0.000 0.239 45 R C 2.365 178.650 176.300 -0.026 0.000 1.135 45 R CA 1.193 57.245 56.100 -0.081 0.000 0.967 45 R CB -0.806 29.358 30.300 -0.227 0.000 0.861 45 R HN 0.315 nan 8.270 nan 0.000 0.442 46 I N 1.244 121.812 120.570 -0.002 0.000 2.202 46 I HA -0.201 3.969 4.170 0.000 0.000 0.242 46 I C 2.213 178.352 176.117 0.037 0.000 1.091 46 I CA 1.257 62.575 61.300 0.030 0.000 1.368 46 I CB -0.546 37.501 38.000 0.078 0.000 1.058 46 I HN 0.217 nan 8.210 nan 0.000 0.410 47 E N 0.821 121.045 120.200 0.041 0.000 2.097 47 E HA -0.305 4.045 4.350 0.000 0.000 0.196 47 E C 2.011 178.638 176.600 0.045 0.000 1.000 47 E CA 1.667 58.092 56.400 0.042 0.000 0.804 47 E CB -0.169 29.555 29.700 0.041 0.000 0.740 47 E HN 0.533 nan 8.360 nan 0.000 0.454 48 E N 1.089 121.320 120.200 0.052 0.000 2.001 48 E HA -0.191 4.159 4.350 0.000 0.000 0.195 48 E C 2.223 178.859 176.600 0.061 0.000 1.002 48 E CA 0.937 57.383 56.400 0.077 0.000 0.819 48 E CB -0.125 29.649 29.700 0.123 0.000 0.769 48 E HN 0.157 nan 8.360 nan 0.000 0.454 49 I N 1.341 121.931 120.570 0.033 0.000 2.229 49 I HA -0.376 3.795 4.170 0.000 0.000 0.250 49 I C 2.590 178.711 176.117 0.008 0.000 1.096 49 I CA 1.198 62.483 61.300 -0.025 0.000 1.358 49 I CB -0.582 37.380 38.000 -0.062 0.000 1.047 49 I HN 0.292 nan 8.210 nan 0.000 0.422 50 A N 1.167 124.002 122.820 0.025 0.000 1.834 50 A HA -0.264 4.056 4.320 0.000 0.000 0.216 50 A C 2.361 179.967 177.584 0.038 0.000 1.203 50 A CA 2.084 54.141 52.037 0.033 0.000 0.621 50 A CB -0.762 18.259 19.000 0.035 0.000 0.841 50 A HN 0.312 nan 8.150 nan 0.000 0.446 51 R N -0.640 119.884 120.500 0.040 0.000 2.103 51 R HA -0.088 4.253 4.340 0.000 0.000 0.242 51 R C 2.163 178.492 176.300 0.047 0.000 1.142 51 R CA 1.534 57.658 56.100 0.039 0.000 0.960 51 R CB -0.627 29.698 30.300 0.042 0.000 0.858 51 R HN 0.536 nan 8.270 nan 0.000 0.439 52 L N -0.163 121.099 121.223 0.065 0.000 2.079 52 L HA -0.180 4.160 4.340 0.000 0.000 0.210 52 L C 2.122 179.089 176.870 0.162 0.000 1.081 52 L CA 1.108 56.010 54.840 0.103 0.000 0.752 52 L CB -0.152 41.959 42.059 0.087 0.000 0.896 52 L HN 0.134 nan 8.230 nan 0.000 0.433 53 V N -0.835 119.160 119.914 0.136 0.000 3.650 53 V HA 0.216 4.336 4.120 0.000 0.000 0.271 53 V C 0.975 177.122 176.094 0.088 0.000 1.281 53 V CA 0.832 63.243 62.300 0.184 0.000 1.120 53 V CB 0.106 31.997 31.823 0.112 0.000 0.856 53 V HN 0.677 nan 8.190 nan 0.000 0.443 54 G N 0.708 109.534 108.800 0.044 0.000 2.370 54 G HA2 -0.177 3.783 3.960 0.000 0.000 0.268 54 G HA3 -0.177 3.783 3.960 0.000 0.000 0.268 54 G C 0.076 174.986 174.900 0.018 0.000 1.122 54 G CA 0.557 45.667 45.100 0.016 0.000 0.963 54 G HN 0.733 nan 8.290 nan 0.000 0.500 55 T N -1.453 113.114 114.554 0.023 0.000 2.637 55 T HA 0.776 5.126 4.350 0.000 0.000 0.303 55 T C 0.440 175.154 174.700 0.023 0.000 1.288 55 T CA 0.915 63.028 62.100 0.021 0.000 1.040 55 T CB 1.139 70.021 68.868 0.023 0.000 1.644 55 T HN 1.396 nan 8.240 nan 0.000 0.480 56 T N 0.479 115.047 114.554 0.024 0.000 2.922 56 T HA 0.533 4.883 4.350 0.000 0.000 0.285 56 T C -1.997 172.722 174.700 0.031 0.000 1.005 56 T CA -1.457 60.658 62.100 0.025 0.000 1.061 56 T CB 1.121 70.003 68.868 0.022 0.000 1.007 56 T HN 0.270 nan 8.240 nan 0.000 0.502 57 P HA -0.037 nan 4.420 nan 0.000 0.218 57 P C 1.577 178.903 177.300 0.043 0.000 1.148 57 P CA 1.003 64.127 63.100 0.039 0.000 0.822 57 P CB -0.154 31.568 31.700 0.037 0.000 0.784 58 T N -0.146 114.430 114.554 0.036 0.000 2.622 58 T HA -0.165 4.185 4.350 0.000 0.000 0.266 58 T C 1.648 176.373 174.700 0.043 0.000 1.047 58 T CA 1.257 63.378 62.100 0.035 0.000 1.159 58 T CB -0.783 68.101 68.868 0.027 0.000 0.863 58 T HN 0.160 nan 8.240 nan 0.000 0.422 59 E N 0.650 120.874 120.200 0.040 0.000 2.070 59 E HA -0.116 4.234 4.350 0.000 0.000 0.197 59 E C 2.426 179.064 176.600 0.063 0.000 1.004 59 E CA 0.943 57.370 56.400 0.045 0.000 0.805 59 E CB -0.603 29.118 29.700 0.035 0.000 0.744 59 E HN 0.326 nan 8.360 nan 0.000 0.451 60 V N 1.281 121.234 119.914 0.064 0.000 2.515 60 V HA -0.253 3.867 4.120 0.000 0.000 0.250 60 V C 2.443 178.608 176.094 0.120 0.000 1.058 60 V CA 1.764 64.113 62.300 0.083 0.000 1.064 60 V CB -0.510 31.350 31.823 0.061 0.000 0.675 60 V HN 0.246 nan 8.190 nan 0.000 0.461 61 M N 1.338 120.998 119.600 0.100 0.000 2.067 61 M HA -0.052 4.428 4.480 0.000 0.000 0.260 61 M C 2.081 178.443 176.300 0.104 0.000 1.069 61 M CA 2.510 57.872 55.300 0.104 0.000 1.117 61 M CB -0.942 31.692 32.600 0.058 0.000 1.334 61 M HN 0.256 nan 8.290 nan 0.000 0.407 62 G N -0.404 108.448 108.800 0.087 0.000 2.476 62 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 62 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 62 G C 1.370 176.371 174.900 0.169 0.000 1.164 62 G CA 1.349 46.506 45.100 0.096 0.000 0.768 62 G HN 0.433 nan 8.290 nan 0.000 0.560 63 V N 1.482 121.506 119.914 0.183 0.000 2.343 63 V HA -0.132 3.988 4.120 0.000 0.000 0.247 63 V C 3.303 179.666 176.094 0.448 0.000 1.051 63 V CA 2.099 64.552 62.300 0.256 0.000 1.036 63 V CB -0.888 31.057 31.823 0.203 0.000 0.654 63 V HN 0.497 nan 8.190 nan 0.000 0.451 64 A N 0.775 123.856 122.820 0.435 0.000 1.898 64 A HA -0.151 4.169 4.320 0.000 0.000 0.216 64 A C 2.412 180.443 177.584 0.745 0.000 1.181 64 A CA 1.870 54.315 52.037 0.681 0.000 0.620 64 A CB -0.660 18.701 19.000 0.601 0.000 0.819 64 A HN 0.669 nan 8.150 nan 0.000 0.442 65 S N -1.490 114.397 115.700 0.311 0.000 2.555 65 S HA -0.031 4.440 4.470 0.000 0.000 0.230 65 S C 1.499 176.158 174.600 0.099 0.000 0.978 65 S CA 0.840 59.038 58.200 -0.003 0.000 0.934 65 S CB -0.568 62.492 63.200 -0.235 0.000 0.766 65 S HN 0.439 nan 8.310 nan 0.000 0.533 66 F N 2.055 122.017 119.950 0.019 0.000 2.163 66 F HA 0.215 4.742 4.527 0.000 0.000 0.297 66 F C 0.525 176.181 175.800 -0.240 0.000 1.094 66 F CA -0.073 57.803 58.000 -0.207 0.000 1.290 66 F CB -0.177 38.548 39.000 -0.459 0.000 1.017 66 F HN 0.106 nan 8.300 nan 0.000 0.483 67 Y N -0.450 120.054 120.300 0.341 0.000 2.374 67 Y HA 0.247 4.797 4.550 0.000 0.000 0.322 67 Y C 1.707 177.647 175.900 0.066 0.000 1.275 67 Y CA -0.196 57.991 58.100 0.144 0.000 1.307 67 Y CB 0.691 39.065 38.460 -0.143 0.000 1.282 67 Y HN -0.257 nan 8.280 nan 0.000 0.509 68 S N -0.222 115.608 115.700 0.217 0.000 2.458 68 S HA -0.126 4.344 4.470 0.000 0.000 0.223 68 S C 1.463 176.198 174.600 0.224 0.000 1.019 68 S CA 0.239 58.552 58.200 0.187 0.000 0.937 68 S CB -0.300 62.995 63.200 0.159 0.000 0.788 68 S HN 0.764 nan 8.310 nan 0.000 0.511 69 Y N 2.486 122.806 120.300 0.034 0.000 2.184 69 Y HA 0.064 4.614 4.550 0.000 0.000 0.290 69 Y C -0.053 175.949 175.900 0.171 0.000 1.129 69 Y CA -0.021 58.127 58.100 0.079 0.000 1.144 69 Y CB -0.716 37.761 38.460 0.028 0.000 0.995 69 Y HN 0.085 nan 8.280 nan 0.000 0.513 70 Y N 3.019 123.257 120.300 -0.103 0.000 2.717 70 Y HA 0.110 4.660 4.550 0.000 0.000 0.330 70 Y C 0.439 176.170 175.900 -0.281 0.000 1.217 70 Y CA -0.772 57.115 58.100 -0.353 0.000 1.506 70 Y CB -0.270 38.054 38.460 -0.226 0.000 1.268 70 Y HN 0.191 nan 8.280 nan 0.000 0.561 71 Q N 2.195 121.836 119.800 -0.265 0.000 2.257 71 Q HA 0.353 4.693 4.340 0.000 0.000 0.262 71 Q C -0.483 175.353 176.000 -0.272 0.000 0.997 71 Q CA -0.465 55.263 55.803 -0.125 0.000 0.873 71 Q CB 1.257 29.908 28.738 -0.145 0.000 1.312 71 Q HN 0.744 nan 8.270 nan 0.000 0.450 72 F N -0.372 119.643 119.950 0.108 0.000 2.746 72 F HA 0.150 4.677 4.527 0.000 0.000 0.320 72 F C 0.457 176.255 175.800 -0.004 0.000 1.097 72 F CA -0.362 57.745 58.000 0.178 0.000 1.195 72 F CB 1.078 40.158 39.000 0.135 0.000 1.056 72 F HN 0.240 nan 8.300 nan 0.000 0.562 73 V N -2.815 117.040 119.914 -0.100 0.000 2.735 73 V HA 0.675 4.795 4.120 0.000 0.000 0.310 73 V C -2.749 172.898 176.094 -0.747 0.000 1.061 73 V CA -3.194 58.781 62.300 -0.542 0.000 0.913 73 V CB 1.618 33.270 31.823 -0.285 0.000 1.005 73 V HN -0.229 nan 8.190 nan 0.000 0.428 74 P HA 0.032 nan 4.420 nan 0.000 0.259 74 P C -0.159 176.936 177.300 -0.342 0.000 1.155 74 P CA 0.993 63.524 63.100 -0.948 0.000 0.759 74 P CB 0.111 31.445 31.700 -0.610 0.000 0.753 75 T N 2.572 117.040 114.554 -0.143 0.000 2.855 75 T HA 0.579 4.930 4.350 0.000 0.000 0.281 75 T C 0.605 175.292 174.700 -0.022 0.000 1.007 75 T CA -0.470 61.570 62.100 -0.100 0.000 1.009 75 T CB 0.520 69.260 68.868 -0.212 0.000 0.983 75 T HN 0.396 nan 8.240 nan 0.000 0.455 76 G N 2.326 111.136 108.800 0.016 0.000 2.794 76 G HA2 0.095 4.055 3.960 0.000 0.000 0.249 76 G HA3 0.095 4.055 3.960 0.000 0.000 0.249 76 G C 0.887 175.739 174.900 -0.080 0.000 1.236 76 G CA -0.084 45.008 45.100 -0.014 0.000 0.880 76 G HN 0.898 nan 8.290 nan 0.000 0.586 77 K N -1.090 119.180 120.400 -0.217 0.000 2.057 77 K HA -0.077 4.243 4.320 0.000 0.000 0.207 77 K C -0.134 176.148 176.600 -0.531 0.000 1.049 77 K CA 0.999 57.032 56.287 -0.423 0.000 0.931 77 K CB -0.164 31.961 32.500 -0.624 0.000 0.714 77 K HN 0.441 nan 8.250 nan 0.000 0.440 78 Y N 0.276 120.497 120.300 -0.132 0.000 2.478 78 Y HA 0.186 4.736 4.550 0.000 0.000 0.329 78 Y C -0.910 175.055 175.900 0.108 0.000 0.967 78 Y CA -1.158 56.913 58.100 -0.049 0.000 1.255 78 Y CB 0.940 39.291 38.460 -0.182 0.000 1.103 78 Y HN 0.049 nan 8.280 nan 0.000 0.497 79 H N 4.223 123.409 119.070 0.192 0.000 2.908 79 H HA 0.383 4.939 4.556 0.000 0.000 0.269 79 H C -0.831 174.633 175.328 0.226 0.000 1.303 79 H CA -0.645 55.518 56.048 0.192 0.000 1.341 79 H CB -0.139 29.716 29.762 0.156 0.000 1.519 79 H HN 0.621 nan 8.280 nan 0.000 0.505 80 L N 4.940 126.167 121.223 0.006 0.000 2.530 80 L HA 0.102 4.442 4.340 0.000 0.000 0.273 80 L C 0.183 176.959 176.870 -0.157 0.000 1.141 80 L CA 0.189 55.019 54.840 -0.017 0.000 0.905 80 L CB 0.164 42.245 42.059 0.037 0.000 1.202 80 L HN 0.550 nan 8.230 nan 0.000 0.473 81 Q N 3.588 123.347 119.800 -0.069 0.000 2.340 81 Q HA 0.450 4.790 4.340 0.000 0.000 0.259 81 Q C -0.775 175.273 176.000 0.081 0.000 0.964 81 Q CA -0.593 55.212 55.803 0.003 0.000 0.900 81 Q CB 2.337 31.117 28.738 0.071 0.000 1.228 81 Q HN 0.438 nan 8.270 nan 0.000 0.449 82 V N 2.072 122.086 119.914 0.166 0.000 2.481 82 V HA 0.146 4.266 4.120 0.000 0.000 0.286 82 V C 0.136 176.266 176.094 0.059 0.000 1.042 82 V CA -0.928 61.469 62.300 0.163 0.000 0.928 82 V CB 1.630 33.686 31.823 0.387 0.000 0.986 82 V HN 0.918 nan 8.190 nan 0.000 0.462 83 C N 4.428 123.731 119.300 0.006 0.000 2.593 83 C HA 0.607 5.067 4.460 0.000 0.000 0.409 83 C C 1.249 176.216 174.990 -0.039 0.000 1.304 83 C CA 0.384 59.377 59.018 -0.041 0.000 2.007 83 C CB 0.012 27.706 27.740 -0.077 0.000 2.614 83 C HN 1.061 nan 8.230 nan 0.000 0.585 84 A N 4.096 126.873 122.820 -0.071 0.000 2.498 84 A HA 0.294 4.614 4.320 0.000 0.000 0.238 84 A C 0.897 178.438 177.584 -0.071 0.000 1.225 84 A CA 0.091 52.073 52.037 -0.092 0.000 0.978 84 A CB -0.344 18.548 19.000 -0.180 0.000 1.142 84 A HN 0.784 nan 8.150 nan 0.000 0.552 85 T N 0.612 115.132 114.554 -0.056 0.000 2.802 85 T HA 0.205 4.555 4.350 0.000 0.000 0.305 85 T C 1.554 176.236 174.700 -0.029 0.000 1.053 85 T CA 0.389 62.464 62.100 -0.042 0.000 1.058 85 T CB 0.560 69.408 68.868 -0.033 0.000 0.988 85 T HN 0.300 nan 8.240 nan 0.000 0.539 86 L N 1.894 123.104 121.223 -0.022 0.000 1.997 86 L HA -0.218 4.122 4.340 0.000 0.000 0.227 86 L C 2.686 179.552 176.870 -0.007 0.000 1.087 86 L CA 2.435 57.267 54.840 -0.014 0.000 0.797 86 L CB -1.215 40.839 42.059 -0.009 0.000 0.902 86 L HN 0.716 nan 8.230 nan 0.000 0.441 87 S N -1.803 113.895 115.700 -0.002 0.000 2.380 87 S HA -0.277 4.193 4.470 0.000 0.000 0.229 87 S C 2.005 176.607 174.600 0.004 0.000 1.043 87 S CA 1.708 59.912 58.200 0.007 0.000 1.038 87 S CB -0.713 62.496 63.200 0.015 0.000 0.872 87 S HN 0.721 nan 8.310 nan 0.000 0.456 88 C N 0.704 120.000 119.300 -0.006 0.000 2.464 88 C HA 0.122 4.582 4.460 0.000 0.000 0.278 88 C C 2.538 177.528 174.990 0.001 0.000 1.375 88 C CA 0.491 59.505 59.018 -0.007 0.000 1.761 88 C CB -0.990 26.738 27.740 -0.020 0.000 1.944 88 C HN 0.654 nan 8.230 nan 0.000 0.509 89 K N 0.855 121.253 120.400 -0.004 0.000 2.032 89 K HA -0.143 4.177 4.320 0.000 0.000 0.209 89 K C 1.292 177.896 176.600 0.006 0.000 1.048 89 K CA 1.467 57.753 56.287 -0.001 0.000 0.927 89 K CB -0.203 32.291 32.500 -0.009 0.000 0.712 89 K HN 0.323 nan 8.250 nan 0.000 0.441 90 L N 0.326 121.553 121.223 0.006 0.000 2.675 90 L HA -0.012 4.328 4.340 0.000 0.000 0.238 90 L C 1.534 178.412 176.870 0.014 0.000 1.155 90 L CA 0.772 55.617 54.840 0.009 0.000 0.881 90 L CB 0.072 42.137 42.059 0.009 0.000 1.008 90 L HN 0.213 nan 8.230 nan 0.000 0.443 91 A N -1.297 121.532 122.820 0.015 0.000 2.419 91 A HA 0.601 4.921 4.320 0.000 0.000 0.233 91 A C 1.557 179.154 177.584 0.021 0.000 1.217 91 A CA 0.477 52.525 52.037 0.019 0.000 0.944 91 A CB 0.278 19.289 19.000 0.018 0.000 1.025 91 A HN 0.362 nan 8.150 nan 0.000 0.524 92 G N -1.554 107.260 108.800 0.023 0.000 2.159 92 G HA2 0.086 4.046 3.960 0.000 0.000 0.170 92 G HA3 0.086 4.046 3.960 0.000 0.000 0.170 92 G C 1.124 176.052 174.900 0.047 0.000 1.007 92 G CA 0.711 45.830 45.100 0.031 0.000 0.672 92 G HN 1.265 nan 8.290 nan 0.000 0.507 93 A N 0.219 123.064 122.820 0.041 0.000 1.997 93 A HA -0.031 4.289 4.320 0.000 0.000 0.221 93 A C 1.951 179.595 177.584 0.100 0.000 1.172 93 A CA 2.401 54.473 52.037 0.059 0.000 0.645 93 A CB -0.318 18.698 19.000 0.027 0.000 0.813 93 A HN 0.642 nan 8.150 nan 0.000 0.454 94 E N -0.584 119.663 120.200 0.079 0.000 2.028 94 E HA -0.159 4.191 4.350 0.000 0.000 0.190 94 E C 2.051 178.748 176.600 0.161 0.000 0.984 94 E CA 1.140 57.607 56.400 0.112 0.000 0.800 94 E CB -0.185 29.551 29.700 0.060 0.000 0.758 94 E HN 0.731 nan 8.360 nan 0.000 0.448 95 E N 0.639 120.905 120.200 0.110 0.000 2.097 95 E HA -0.243 4.107 4.350 0.000 0.000 0.196 95 E C 2.183 178.872 176.600 0.148 0.000 1.000 95 E CA 0.966 57.429 56.400 0.104 0.000 0.804 95 E CB -0.155 29.580 29.700 0.057 0.000 0.740 95 E HN 0.126 nan 8.360 nan 0.000 0.454 96 L N 0.977 122.292 121.223 0.153 0.000 2.017 96 L HA -0.164 4.176 4.340 0.000 0.000 0.208 96 L C 2.055 179.025 176.870 0.167 0.000 1.073 96 L CA 1.818 56.760 54.840 0.170 0.000 0.745 96 L CB -0.768 41.372 42.059 0.134 0.000 0.894 96 L HN 0.341 nan 8.230 nan 0.000 0.432 97 W N 0.761 122.076 121.300 0.025 0.000 2.363 97 W HA -0.212 4.448 4.660 0.000 0.000 0.296 97 W C 1.905 178.428 176.519 0.008 0.000 1.212 97 W CA 1.804 59.150 57.345 0.001 0.000 1.260 97 W CB -0.217 29.241 29.460 -0.003 0.000 1.131 97 W HN 0.321 nan 8.180 nan 0.000 0.530 98 D N -0.251 120.276 120.400 0.211 0.000 2.092 98 D HA -0.244 4.396 4.640 0.000 0.000 0.193 98 D C 1.825 178.140 176.300 0.024 0.000 0.994 98 D CA 1.851 55.921 54.000 0.116 0.000 0.828 98 D CB -1.033 39.856 40.800 0.148 0.000 0.963 98 D HN 0.184 nan 8.370 nan 0.000 0.450 99 Y N 1.749 122.009 120.300 -0.068 0.000 2.114 99 Y HA -0.191 4.360 4.550 0.000 0.000 0.284 99 Y C 2.176 177.975 175.900 -0.167 0.000 1.143 99 Y CA 0.933 58.976 58.100 -0.095 0.000 1.135 99 Y CB -0.836 37.585 38.460 -0.065 0.000 0.980 99 Y HN -0.073 nan 8.280 nan 0.000 0.499 100 L N -0.051 120.910 121.223 -0.437 0.000 2.079 100 L HA -0.187 4.153 4.340 0.000 0.000 0.210 100 L C 2.073 178.598 176.870 -0.575 0.000 1.081 100 L CA 2.710 57.184 54.840 -0.610 0.000 0.752 100 L CB -1.320 40.459 42.059 -0.467 0.000 0.896 100 L HN 0.338 nan 8.230 nan 0.000 0.433 101 T N -0.960 113.251 114.554 -0.570 0.000 2.735 101 T HA -0.161 4.189 4.350 0.000 0.000 0.256 101 T C 1.691 176.221 174.700 -0.283 0.000 1.042 101 T CA 1.195 63.001 62.100 -0.491 0.000 1.147 101 T CB -0.190 68.346 68.868 -0.554 0.000 0.865 101 T HN 0.445 nan 8.240 nan 0.000 0.421 102 E N 0.307 120.391 120.200 -0.194 0.000 2.108 102 E HA -0.231 4.119 4.350 0.000 0.000 0.203 102 E C 2.093 178.620 176.600 -0.120 0.000 1.022 102 E CA 1.749 58.092 56.400 -0.095 0.000 0.823 102 E CB -0.088 29.608 29.700 -0.007 0.000 0.744 102 E HN 0.369 nan 8.360 nan 0.000 0.456 103 T N 0.861 115.288 114.554 -0.212 0.000 2.612 103 T HA -0.109 4.241 4.350 0.000 0.000 0.259 103 T C 1.865 176.434 174.700 -0.219 0.000 1.065 103 T CA 1.250 63.211 62.100 -0.232 0.000 1.167 103 T CB -0.310 68.291 68.868 -0.444 0.000 0.863 103 T HN 0.150 nan 8.240 nan 0.000 0.407 104 L N 0.601 121.645 121.223 -0.299 0.000 2.265 104 L HA 0.038 4.379 4.340 0.000 0.000 0.215 104 L C 1.934 178.716 176.870 -0.147 0.000 1.117 104 L CA 0.791 55.484 54.840 -0.245 0.000 0.782 104 L CB -0.841 41.024 42.059 -0.323 0.000 0.914 104 L HN 0.654 nan 8.230 nan 0.000 0.441 105 G N 0.866 109.579 108.800 -0.144 0.000 2.198 105 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 105 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 105 G C 0.087 174.945 174.900 -0.070 0.000 1.025 105 G CA 0.319 45.365 45.100 -0.089 0.000 0.769 105 G HN 0.390 nan 8.290 nan 0.000 0.507 106 I N 0.206 120.718 120.570 -0.097 0.000 2.441 106 I HA 0.665 4.835 4.170 0.000 0.000 0.295 106 I C 1.105 177.191 176.117 -0.051 0.000 0.994 106 I CA -0.714 60.553 61.300 -0.055 0.000 1.144 106 I CB 1.758 39.736 38.000 -0.038 0.000 1.314 106 I HN 0.111 nan 8.210 nan 0.000 0.445 107 G N 4.289 113.095 108.800 0.009 0.000 2.557 107 G HA2 0.397 4.357 3.960 0.000 0.000 0.292 107 G HA3 0.397 4.357 3.960 0.000 0.000 0.292 107 G C -1.668 173.295 174.900 0.105 0.000 1.237 107 G CA -1.060 44.079 45.100 0.066 0.000 0.978 107 G HN 0.441 nan 8.290 nan 0.000 0.498 108 P HA -0.085 nan 4.420 nan 0.000 0.216 108 P C 1.927 179.317 177.300 0.150 0.000 1.153 108 P CA 1.675 64.907 63.100 0.220 0.000 0.848 108 P CB -0.080 31.765 31.700 0.243 0.000 0.787 109 G N -0.050 108.809 108.800 0.098 0.000 2.432 109 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 109 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 109 G C 0.781 175.699 174.900 0.030 0.000 1.135 109 G CA 0.474 45.606 45.100 0.054 0.000 0.767 109 G HN 0.350 nan 8.290 nan 0.000 0.550 110 E N -1.439 118.785 120.200 0.039 0.000 2.602 110 E HA 0.548 4.898 4.350 0.000 0.000 0.255 110 E C -1.036 175.584 176.600 0.033 0.000 1.268 110 E CA -0.678 55.734 56.400 0.019 0.000 1.007 110 E CB 2.138 31.849 29.700 0.018 0.000 1.208 110 E HN -0.030 nan 8.360 nan 0.000 0.584 111 V N 0.394 120.321 119.914 0.023 0.000 2.808 111 V HA 0.187 4.307 4.120 0.000 0.000 0.308 111 V C -0.336 175.788 176.094 0.050 0.000 1.099 111 V CA -0.514 61.813 62.300 0.044 0.000 0.920 111 V CB 2.058 33.889 31.823 0.012 0.000 1.014 111 V HN 0.742 nan 8.190 nan 0.000 0.425 112 T N 8.567 123.177 114.554 0.093 0.000 2.939 112 T HA 0.131 4.481 4.350 0.000 0.000 0.319 112 T C -1.236 173.504 174.700 0.066 0.000 1.082 112 T CA 0.073 62.231 62.100 0.097 0.000 1.133 112 T CB 0.999 69.990 68.868 0.204 0.000 1.019 112 T HN 0.779 nan 8.240 nan 0.000 0.548 113 P HA -0.144 nan 4.420 nan 0.000 0.215 113 P C 1.039 178.361 177.300 0.037 0.000 1.157 113 P CA 1.466 64.586 63.100 0.033 0.000 0.874 113 P CB -0.016 31.700 31.700 0.027 0.000 0.790 114 D N -0.784 119.650 120.400 0.056 0.000 2.309 114 D HA -0.043 4.597 4.640 0.000 0.000 0.212 114 D C 1.214 177.532 176.300 0.030 0.000 0.968 114 D CA 1.162 55.192 54.000 0.051 0.000 0.882 114 D CB -0.932 39.915 40.800 0.079 0.000 0.918 114 D HN 0.322 nan 8.370 nan 0.000 0.503 115 G N 1.251 110.071 108.800 0.033 0.000 2.473 115 G HA2 -0.127 3.833 3.960 0.000 0.000 0.289 115 G HA3 -0.127 3.833 3.960 0.000 0.000 0.289 115 G C 0.430 175.301 174.900 -0.049 0.000 1.084 115 G CA 0.430 45.530 45.100 0.001 0.000 1.215 115 G HN 0.589 nan 8.290 nan 0.000 0.527 116 L N -3.402 117.775 121.223 -0.076 0.000 4.368 116 L HA 0.618 4.958 4.340 0.000 0.000 0.430 116 L C -0.435 176.179 176.870 -0.426 0.000 1.098 116 L CA -0.558 54.119 54.840 -0.271 0.000 1.557 116 L CB 0.194 42.052 42.059 -0.336 0.000 1.638 116 L HN 0.140 nan 8.230 nan 0.000 0.622 117 F N 1.633 121.637 119.950 0.091 0.000 2.539 117 F HA 0.702 5.229 4.527 0.000 0.000 0.328 117 F C 0.171 176.021 175.800 0.083 0.000 1.148 117 F CA -0.526 57.530 58.000 0.093 0.000 0.940 117 F CB 2.103 41.124 39.000 0.035 0.000 1.194 117 F HN -0.097 nan 8.300 nan 0.000 0.438 118 S N 2.030 117.928 115.700 0.331 0.000 2.664 118 S HA 0.892 5.362 4.470 0.000 0.000 0.304 118 S C -0.508 174.242 174.600 0.249 0.000 1.099 118 S CA -0.851 57.547 58.200 0.331 0.000 1.003 118 S CB 2.237 65.744 63.200 0.511 0.000 1.092 118 S HN 0.436 nan 8.310 nan 0.000 0.525 119 V N -0.471 119.550 119.914 0.178 0.000 3.074 119 V HA 0.878 4.998 4.120 0.000 0.000 0.314 119 V C -0.986 175.260 176.094 0.253 0.000 1.117 119 V CA -0.811 61.523 62.300 0.057 0.000 1.014 119 V CB 1.573 33.293 31.823 -0.172 0.000 1.057 119 V HN 0.952 nan 8.190 nan 0.000 0.438 120 Q N 0.861 120.867 119.800 0.343 0.000 2.507 120 Q HA 0.349 4.689 4.340 0.000 0.000 0.242 120 Q C -1.631 174.533 176.000 0.275 0.000 0.911 120 Q CA -0.586 55.432 55.803 0.358 0.000 1.019 120 Q CB 1.981 30.896 28.738 0.295 0.000 1.523 120 Q HN 0.886 nan 8.270 nan 0.000 0.459 121 K N 2.137 122.528 120.400 -0.015 0.000 2.270 121 K HA 0.484 4.804 4.320 0.000 0.000 0.276 121 K C -0.352 176.211 176.600 -0.062 0.000 1.023 121 K CA -0.162 55.983 56.287 -0.236 0.000 0.955 121 K CB 1.212 33.364 32.500 -0.580 0.000 0.975 121 K HN 0.395 nan 8.250 nan 0.000 0.471 122 V N 1.007 120.899 119.914 -0.037 0.000 3.145 122 V HA 0.320 4.440 4.120 0.000 0.000 0.311 122 V C -0.069 176.006 176.094 -0.032 0.000 1.238 122 V CA -1.064 61.236 62.300 -0.001 0.000 1.066 122 V CB 1.770 33.620 31.823 0.045 0.000 1.144 122 V HN 0.637 nan 8.190 nan 0.000 0.465 123 E N -0.294 119.898 120.200 -0.012 0.000 2.961 123 E HA 0.286 4.636 4.350 0.000 0.000 0.254 123 E C -0.178 176.402 176.600 -0.033 0.000 1.192 123 E CA -0.675 55.712 56.400 -0.022 0.000 1.069 123 E CB 0.616 30.315 29.700 -0.002 0.000 1.338 123 E HN 0.813 nan 8.360 nan 0.000 0.596 124 C N 1.369 120.654 119.300 -0.026 0.000 2.633 124 C HA 0.126 4.586 4.460 0.000 0.000 0.415 124 C C 1.371 176.337 174.990 -0.041 0.000 1.393 124 C CA -0.185 58.812 59.018 -0.035 0.000 1.700 124 C CB -1.688 26.044 27.740 -0.013 0.000 2.541 124 C HN 0.480 nan 8.230 nan 0.000 0.603 125 L N 5.888 127.045 121.223 -0.110 0.000 2.685 125 L HA 0.271 4.611 4.340 0.000 0.000 0.233 125 L C 1.841 178.684 176.870 -0.044 0.000 1.173 125 L CA 0.581 55.327 54.840 -0.158 0.000 0.961 125 L CB -0.774 40.951 42.059 -0.557 0.000 1.217 125 L HN 1.123 nan 8.230 nan 0.000 0.478 126 G N 1.306 110.112 108.800 0.010 0.000 2.295 126 G HA2 -0.288 3.672 3.960 0.000 0.000 0.287 126 G HA3 -0.288 3.672 3.960 0.000 0.000 0.287 126 G C 0.352 175.338 174.900 0.144 0.000 1.055 126 G CA 0.536 45.685 45.100 0.082 0.000 0.922 126 G HN 0.541 nan 8.290 nan 0.000 0.503 127 S N -2.491 113.271 115.700 0.103 0.000 2.686 127 S HA 0.304 4.774 4.470 0.000 0.000 0.223 127 S C 1.501 176.169 174.600 0.112 0.000 0.885 127 S CA 0.612 58.934 58.200 0.204 0.000 1.115 127 S CB -0.447 62.846 63.200 0.155 0.000 1.459 127 S HN 0.697 nan 8.310 nan 0.000 0.444 128 C N 2.158 121.564 119.300 0.177 0.000 2.411 128 C HA -0.097 4.363 4.460 0.000 0.000 0.279 128 C C 2.853 177.919 174.990 0.126 0.000 1.288 128 C CA 1.312 60.392 59.018 0.104 0.000 1.764 128 C CB -1.618 26.177 27.740 0.091 0.000 1.974 128 C HN 0.938 nan 8.230 nan 0.000 0.498 129 H N 1.530 120.618 119.070 0.030 0.000 2.456 129 H HA -0.080 4.476 4.556 0.000 0.000 0.296 129 H C 1.394 176.775 175.328 0.089 0.000 1.079 129 H CA 1.641 57.726 56.048 0.062 0.000 1.322 129 H CB -1.300 28.501 29.762 0.064 0.000 1.388 129 H HN 0.570 nan 8.280 nan 0.000 0.538 130 T N -1.479 112.758 114.554 -0.528 0.000 3.221 130 T HA 0.728 5.078 4.350 0.000 0.000 0.246 130 T C 0.460 175.033 174.700 -0.213 0.000 0.952 130 T CA -0.227 61.608 62.100 -0.442 0.000 0.994 130 T CB -0.406 68.090 68.868 -0.619 0.000 1.127 130 T HN 0.580 nan 8.240 nan 0.000 0.549 131 A N 2.688 125.455 122.820 -0.088 0.000 2.287 131 A HA 0.751 5.071 4.320 0.000 0.000 0.273 131 A C -2.202 175.367 177.584 -0.025 0.000 1.091 131 A CA -1.788 50.218 52.037 -0.051 0.000 0.817 131 A CB 0.197 19.187 19.000 -0.016 0.000 1.069 131 A HN 0.468 nan 8.150 nan 0.000 0.492 132 P HA 0.410 nan 4.420 nan 0.000 0.277 132 P C -0.941 176.334 177.300 -0.041 0.000 1.240 132 P CA -0.179 62.909 63.100 -0.019 0.000 0.798 132 P CB 1.113 32.819 31.700 0.010 0.000 0.979 133 V N 3.087 122.963 119.914 -0.064 0.000 2.628 133 V HA 0.474 4.594 4.120 0.000 0.000 0.306 133 V C 0.418 176.469 176.094 -0.071 0.000 1.045 133 V CA -0.675 61.566 62.300 -0.099 0.000 0.905 133 V CB 1.769 33.461 31.823 -0.219 0.000 0.997 133 V HN 0.396 nan 8.190 nan 0.000 0.436 134 I N 3.207 123.757 120.570 -0.032 0.000 2.498 134 I HA 0.456 4.626 4.170 0.000 0.000 0.290 134 I C -0.463 175.695 176.117 0.069 0.000 1.032 134 I CA -0.524 60.785 61.300 0.014 0.000 1.073 134 I CB 2.162 40.187 38.000 0.041 0.000 1.251 134 I HN 0.682 nan 8.210 nan 0.000 0.426 135 Q N 4.553 124.413 119.800 0.100 0.000 2.256 135 Q HA 0.463 4.803 4.340 0.000 0.000 0.257 135 Q C -0.769 175.339 176.000 0.180 0.000 0.936 135 Q CA -0.510 55.436 55.803 0.239 0.000 0.903 135 Q CB 2.237 31.155 28.738 0.299 0.000 1.263 135 Q HN 0.569 nan 8.270 nan 0.000 0.440 136 V N 3.572 123.598 119.914 0.188 0.000 2.442 136 V HA -0.030 4.090 4.120 0.000 0.000 0.195 136 V C 1.126 177.363 176.094 0.237 0.000 1.094 136 V CA 0.602 63.018 62.300 0.193 0.000 1.202 136 V CB -0.363 31.573 31.823 0.187 0.000 0.756 136 V HN 0.828 nan 8.190 nan 0.000 0.479 137 N N 1.018 119.863 118.700 0.241 0.000 2.234 137 N HA 0.001 4.742 4.740 0.000 0.000 0.217 137 N C 0.960 176.628 175.510 0.263 0.000 1.028 137 N CA 1.303 54.517 53.050 0.273 0.000 1.080 137 N CB -0.449 38.172 38.487 0.222 0.000 1.341 137 N HN 0.689 nan 8.380 nan 0.000 0.574 138 D N 0.364 120.874 120.400 0.185 0.000 2.501 138 D HA 0.041 4.682 4.640 0.000 0.000 0.226 138 D C -0.413 175.897 176.300 0.016 0.000 1.198 138 D CA 0.005 54.049 54.000 0.072 0.000 0.830 138 D CB 0.183 41.040 40.800 0.096 0.000 1.014 138 D HN 0.492 nan 8.370 nan 0.000 0.496 139 E N 0.177 120.407 120.200 0.050 0.000 2.339 139 E HA 0.496 4.846 4.350 0.000 0.000 0.262 139 E C -2.781 173.805 176.600 -0.022 0.000 0.934 139 E CA -2.446 53.958 56.400 0.007 0.000 0.802 139 E CB 0.253 29.975 29.700 0.036 0.000 1.275 139 E HN -0.271 nan 8.360 nan 0.000 0.427 140 P HA -0.200 nan 4.420 nan 0.000 0.267 140 P C -1.054 176.233 177.300 -0.021 0.000 1.145 140 P CA 0.927 63.936 63.100 -0.151 0.000 0.753 140 P CB -0.054 31.608 31.700 -0.062 0.000 0.748 141 Y N 0.857 121.170 120.300 0.022 0.000 2.526 141 Y HA 0.072 4.623 4.550 0.000 0.000 0.330 141 Y C 1.022 176.927 175.900 0.007 0.000 1.156 141 Y CA -0.616 57.493 58.100 0.015 0.000 1.419 141 Y CB -0.166 38.296 38.460 0.003 0.000 1.250 141 Y HN 0.023 nan 8.280 nan 0.000 0.540 142 V N 4.850 124.870 119.914 0.177 0.000 2.287 142 V HA 0.063 4.183 4.120 0.000 0.000 0.246 142 V C 0.303 176.432 176.094 0.059 0.000 1.165 142 V CA -0.566 61.788 62.300 0.089 0.000 1.088 142 V CB -1.198 30.663 31.823 0.063 0.000 1.242 142 V HN 0.693 nan 8.190 nan 0.000 0.497 143 E N 2.170 122.396 120.200 0.042 0.000 2.349 143 E HA 0.338 4.688 4.350 0.000 0.000 0.265 143 E C 0.379 176.941 176.600 -0.063 0.000 1.064 143 E CA -0.514 55.873 56.400 -0.022 0.000 0.886 143 E CB 0.824 30.494 29.700 -0.051 0.000 1.036 143 E HN 0.777 nan 8.360 nan 0.000 0.413 144 c N 1.159 119.704 118.600 -0.092 0.000 4.067 144 c HA -0.118 4.453 4.570 0.000 0.000 0.305 144 c C 0.476 174.549 174.090 -0.028 0.000 1.305 144 c CA -0.591 55.690 56.329 -0.079 0.000 2.111 144 c CB -3.214 39.213 42.510 -0.140 0.000 1.339 144 c HN 0.475 nan 8.230 nan 0.000 0.668 145 V N 2.098 122.005 119.914 -0.011 0.000 2.382 145 V HA 0.260 4.380 4.120 0.000 0.000 0.250 145 V C 1.436 177.543 176.094 0.022 0.000 1.069 145 V CA 1.496 63.802 62.300 0.010 0.000 1.130 145 V CB -0.041 31.793 31.823 0.018 0.000 1.165 145 V HN 0.830 nan 8.190 nan 0.000 0.483 146 T N 2.728 117.295 114.554 0.021 0.000 2.816 146 T HA 0.232 4.582 4.350 0.000 0.000 0.282 146 T C 1.269 175.988 174.700 0.032 0.000 0.993 146 T CA -0.260 61.855 62.100 0.024 0.000 0.994 146 T CB 1.019 69.899 68.868 0.020 0.000 1.025 146 T HN 0.553 nan 8.240 nan 0.000 0.529 147 R N 0.809 121.320 120.500 0.019 0.000 2.083 147 R HA -0.095 4.245 4.340 0.000 0.000 0.237 147 R C 2.600 178.920 176.300 0.032 0.000 1.137 147 R CA 1.819 57.929 56.100 0.017 0.000 0.951 147 R CB -1.006 29.256 30.300 -0.064 0.000 0.851 147 R HN 0.844 nan 8.270 nan 0.000 0.434 148 A N 0.530 123.357 122.820 0.011 0.000 1.855 148 A HA -0.171 4.149 4.320 0.000 0.000 0.215 148 A C 2.166 179.763 177.584 0.023 0.000 1.191 148 A CA 1.462 53.507 52.037 0.014 0.000 0.613 148 A CB -0.559 18.444 19.000 0.005 0.000 0.829 148 A HN 0.330 nan 8.150 nan 0.000 0.442 149 R N -0.705 119.807 120.500 0.021 0.000 2.117 149 R HA -0.107 4.233 4.340 0.000 0.000 0.243 149 R C 2.146 178.458 176.300 0.020 0.000 1.143 149 R CA 1.378 57.488 56.100 0.018 0.000 0.968 149 R CB -0.326 29.983 30.300 0.014 0.000 0.863 149 R HN 0.568 nan 8.270 nan 0.000 0.444 150 L N 1.000 122.244 121.223 0.034 0.000 1.994 150 L HA -0.183 4.157 4.340 0.000 0.000 0.208 150 L C 1.446 178.327 176.870 0.018 0.000 1.071 150 L CA 1.972 56.831 54.840 0.031 0.000 0.745 150 L CB -0.497 41.602 42.059 0.066 0.000 0.892 150 L HN 0.282 nan 8.230 nan 0.000 0.431 151 E N -0.218 120.012 120.200 0.051 0.000 2.267 151 E HA -0.186 4.164 4.350 0.000 0.000 0.197 151 E C 2.066 178.672 176.600 0.010 0.000 0.998 151 E CA 1.069 57.491 56.400 0.036 0.000 0.830 151 E CB -0.051 29.689 29.700 0.067 0.000 0.751 151 E HN 0.629 nan 8.360 nan 0.000 0.491 152 A N 1.148 123.974 122.820 0.010 0.000 1.898 152 A HA -0.061 4.259 4.320 0.000 0.000 0.214 152 A C 2.064 179.645 177.584 -0.005 0.000 1.183 152 A CA 0.475 52.514 52.037 0.004 0.000 0.622 152 A CB -0.338 18.666 19.000 0.006 0.000 0.824 152 A HN 0.264 nan 8.150 nan 0.000 0.444 153 L N -0.176 121.042 121.223 -0.008 0.000 2.093 153 L HA -0.075 4.265 4.340 0.000 0.000 0.208 153 L C 2.144 179.000 176.870 -0.025 0.000 1.085 153 L CA 1.661 56.490 54.840 -0.018 0.000 0.755 153 L CB -0.868 41.185 42.059 -0.010 0.000 0.904 153 L HN 0.419 nan 8.230 nan 0.000 0.435 154 L N 0.357 121.563 121.223 -0.028 0.000 1.973 154 L HA -0.151 4.189 4.340 0.000 0.000 0.208 154 L C 2.884 179.763 176.870 0.015 0.000 1.073 154 L CA 1.409 56.229 54.840 -0.032 0.000 0.746 154 L CB -0.861 41.121 42.059 -0.129 0.000 0.891 154 L HN 0.297 nan 8.230 nan 0.000 0.433 155 A N 0.086 122.906 122.820 -0.001 0.000 2.024 155 A HA -0.157 4.163 4.320 0.000 0.000 0.220 155 A C 2.299 179.891 177.584 0.013 0.000 1.164 155 A CA 1.785 53.830 52.037 0.014 0.000 0.643 155 A CB -1.236 17.768 19.000 0.008 0.000 0.806 155 A HN 0.530 nan 8.150 nan 0.000 0.451 156 G N -0.129 108.667 108.800 -0.006 0.000 2.414 156 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 156 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 156 G C 1.525 176.395 174.900 -0.050 0.000 1.188 156 G CA 0.981 46.068 45.100 -0.023 0.000 0.783 156 G HN 0.442 nan 8.290 nan 0.000 0.537 157 L N -0.354 120.803 121.223 -0.109 0.000 2.093 157 L HA 0.032 4.372 4.340 0.000 0.000 0.208 157 L C 2.971 179.802 176.870 -0.066 0.000 1.085 157 L CA 0.716 55.396 54.840 -0.267 0.000 0.755 157 L CB -0.315 41.356 42.059 -0.647 0.000 0.904 157 L HN 0.098 nan 8.230 nan 0.000 0.435 158 R N 0.037 120.576 120.500 0.065 0.000 2.249 158 R HA -0.089 4.251 4.340 0.000 0.000 0.230 158 R C 1.540 177.884 176.300 0.073 0.000 1.121 158 R CA 0.972 57.148 56.100 0.127 0.000 0.997 158 R CB -0.140 30.251 30.300 0.151 0.000 0.867 158 R HN 0.328 nan 8.270 nan 0.000 0.465 159 A N -0.837 122.008 122.820 0.042 0.000 2.545 159 A HA 0.359 4.679 4.320 0.000 0.000 0.277 159 A C 1.187 178.793 177.584 0.036 0.000 1.301 159 A CA 0.370 52.428 52.037 0.035 0.000 0.935 159 A CB 0.184 19.198 19.000 0.023 0.000 1.093 159 A HN 0.356 nan 8.150 nan 0.000 0.519 160 G N 0.068 108.901 108.800 0.054 0.000 2.245 160 G HA2 -0.326 3.634 3.960 0.000 0.000 0.264 160 G HA3 -0.326 3.634 3.960 0.000 0.000 0.264 160 G C 0.433 175.374 174.900 0.069 0.000 0.985 160 G CA 0.657 45.804 45.100 0.077 0.000 0.625 160 G HN 0.570 nan 8.290 nan 0.000 0.536 161 K N 1.839 122.257 120.400 0.030 0.000 2.437 161 K HA 0.135 4.455 4.320 0.000 0.000 0.277 161 K C 1.234 177.849 176.600 0.026 0.000 1.073 161 K CA 0.111 56.410 56.287 0.020 0.000 1.105 161 K CB 0.185 32.686 32.500 0.001 0.000 0.881 161 K HN 0.691 nan 8.250 nan 0.000 0.475 162 R N 3.673 124.204 120.500 0.053 0.000 2.502 162 R HA -0.088 4.252 4.340 0.000 0.000 0.292 162 R C 1.172 177.497 176.300 0.040 0.000 0.998 162 R CA -0.197 55.948 56.100 0.074 0.000 1.056 162 R CB 0.079 30.418 30.300 0.065 0.000 0.939 162 R HN 0.650 nan 8.270 nan 0.000 0.411 163 L N 3.086 124.334 121.223 0.043 0.000 2.021 163 L HA -0.289 4.051 4.340 0.000 0.000 0.215 163 L C 2.010 178.891 176.870 0.020 0.000 1.074 163 L CA 2.258 57.102 54.840 0.008 0.000 0.760 163 L CB -0.469 41.605 42.059 0.024 0.000 0.889 163 L HN 0.894 nan 8.230 nan 0.000 0.433 164 E N 0.437 120.657 120.200 0.034 0.000 2.448 164 E HA -0.251 4.099 4.350 0.000 0.000 0.203 164 E C 0.299 176.911 176.600 0.019 0.000 1.046 164 E CA 1.087 57.503 56.400 0.027 0.000 0.871 164 E CB -0.521 29.196 29.700 0.028 0.000 0.790 164 E HN 0.856 nan 8.360 nan 0.000 0.545 165 E N 1.002 121.212 120.200 0.016 0.000 3.909 165 E HA 0.338 4.688 4.350 0.000 0.000 0.236 165 E C -0.745 175.859 176.600 0.007 0.000 1.222 165 E CA -0.334 56.074 56.400 0.012 0.000 1.205 165 E CB 0.214 29.921 29.700 0.013 0.000 1.249 165 E HN 0.118 nan 8.360 nan 0.000 0.411 166 I N 2.238 122.810 120.570 0.004 0.000 2.406 166 I HA 0.165 4.335 4.170 0.000 0.000 0.290 166 I C 0.326 176.444 176.117 0.002 0.000 0.999 166 I CA -1.138 60.161 61.300 -0.002 0.000 1.124 166 I CB 1.766 39.758 38.000 -0.013 0.000 1.289 166 I HN 0.340 nan 8.210 nan 0.000 0.441 167 E N 7.376 127.578 120.200 0.003 0.000 2.351 167 E HA 0.278 4.628 4.350 0.000 0.000 0.266 167 E C -1.253 175.350 176.600 0.005 0.000 1.031 167 E CA -0.243 56.160 56.400 0.005 0.000 0.911 167 E CB 0.727 30.431 29.700 0.006 0.000 0.986 167 E HN 0.490 nan 8.360 nan 0.000 0.446 168 L N 5.569 126.796 121.223 0.007 0.000 2.276 168 L HA 0.347 4.687 4.340 0.000 0.000 0.286 168 L C -1.947 174.929 176.870 0.010 0.000 1.024 168 L CA -2.477 52.368 54.840 0.007 0.000 0.826 168 L CB 1.165 43.228 42.059 0.007 0.000 1.211 168 L HN 0.490 nan 8.230 nan 0.000 0.422 169 P HA 0.148 nan 4.420 nan 0.000 0.262 169 P C 0.288 177.598 177.300 0.015 0.000 1.182 169 P CA 0.536 63.643 63.100 0.012 0.000 0.761 169 P CB 0.864 32.571 31.700 0.011 0.000 0.795 170 G N 2.288 111.099 108.800 0.019 0.000 2.707 170 G HA2 -0.052 3.908 3.960 0.000 0.000 0.686 170 G HA3 -0.052 3.908 3.960 0.000 0.000 0.686 170 G C -1.124 173.795 174.900 0.031 0.000 1.315 170 G CA -0.669 44.447 45.100 0.027 0.000 0.832 170 G HN 0.838 nan 8.290 nan 0.000 0.573 171 K N -1.428 119.002 120.400 0.049 0.000 2.221 171 K HA 0.743 5.063 4.320 0.000 0.000 0.258 171 K C -0.947 175.699 176.600 0.077 0.000 0.944 171 K CA -0.942 55.380 56.287 0.057 0.000 0.823 171 K CB 2.160 34.698 32.500 0.063 0.000 1.113 171 K HN 0.827 nan 8.250 nan 0.000 0.431 172 c N 2.841 121.456 118.600 0.025 0.000 2.446 172 c HA 0.561 5.131 4.570 0.000 0.000 0.329 172 c C 0.866 174.925 174.090 -0.052 0.000 1.166 172 c CA -0.201 56.073 56.329 -0.093 0.000 1.341 172 c CB 0.688 43.076 42.510 -0.204 0.000 1.970 172 c HN 1.066 nan 8.230 nan 0.000 0.452 173 G N 2.650 111.452 108.800 0.003 0.000 2.661 173 G HA2 0.217 4.177 3.960 0.000 0.000 0.272 173 G HA3 0.217 4.177 3.960 0.000 0.000 0.272 173 G C 0.354 175.358 174.900 0.174 0.000 1.296 173 G CA 0.426 45.609 45.100 0.139 0.000 0.998 173 G HN 0.919 nan 8.290 nan 0.000 0.553 174 H N -0.962 118.189 119.070 0.134 0.000 2.875 174 H HA 0.104 4.660 4.556 0.000 0.000 0.305 174 H C 2.007 177.544 175.328 0.347 0.000 1.379 174 H CA 1.490 57.667 56.048 0.215 0.000 2.034 174 H CB -0.055 29.868 29.762 0.269 0.000 1.566 174 H HN 0.550 nan 8.280 nan 0.000 0.607 175 H N 0.190 119.338 119.070 0.130 0.000 2.517 175 H HA 0.341 4.897 4.556 0.000 0.000 0.282 175 H C -0.580 174.767 175.328 0.033 0.000 1.023 175 H CA 0.417 56.452 56.048 -0.021 0.000 1.169 175 H CB -0.830 28.877 29.762 -0.091 0.000 1.454 175 H HN 0.101 nan 8.280 nan 0.000 0.556 176 V N -0.976 118.875 119.914 -0.106 0.000 3.077 176 V HA 0.472 4.592 4.120 0.000 0.000 0.299 176 V C -1.478 174.714 176.094 0.163 0.000 1.276 176 V CA -1.053 61.222 62.300 -0.042 0.000 0.993 176 V CB 2.176 33.851 31.823 -0.247 0.000 1.076 176 V HN 0.426 nan 8.190 nan 0.000 0.434 177 H N 0.822 119.931 119.070 0.065 0.000 2.947 177 H HA 0.716 5.272 4.556 0.000 0.000 0.354 177 H C -1.151 174.193 175.328 0.026 0.000 1.085 177 H CA -0.311 55.768 56.048 0.052 0.000 1.253 177 H CB 2.274 32.068 29.762 0.053 0.000 1.757 177 H HN 0.953 nan 8.280 nan 0.000 0.523 178 E N 3.926 123.894 120.200 -0.387 0.000 2.174 178 E HA 0.505 4.855 4.350 0.000 0.000 0.282 178 E C -1.110 175.148 176.600 -0.569 0.000 0.992 178 E CA -0.730 55.457 56.400 -0.355 0.000 0.803 178 E CB 0.979 30.599 29.700 -0.134 0.000 1.090 178 E HN 0.418 nan 8.360 nan 0.000 0.396 179 V N 3.982 123.659 119.914 -0.394 0.000 2.547 179 V HA 0.478 4.598 4.120 0.000 0.000 0.299 179 V C 0.093 176.120 176.094 -0.112 0.000 1.040 179 V CA -0.635 61.519 62.300 -0.243 0.000 0.913 179 V CB 1.601 33.328 31.823 -0.160 0.000 0.992 179 V HN 0.766 nan 8.190 nan 0.000 0.449 180 E N 0.000 120.164 120.200 -0.060 0.000 2.725 180 E HA 0.000 4.350 4.350 0.000 0.000 0.291 180 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 180 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440