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 1ok3_1_B DATA FIRST_RESID 2 DATA SEQUENCE QDcGLPPDVP NAQPALEGRT SFPEDTVITY KcEESFVKIP GEKDSVIcLK DATA SEQUENCE GSQWSDIEEF cNRScEVPTR LNSASLKQPY ITQNYFPVGT VVEYEcRPGY DATA SEQUENCE RREPSLSPKL TcLQNLKWST AVEFcKKKSc PNPGEIRNGQ IDVPGGILFG DATA SEQUENCE ATISFScNTG YKLFGSTSSF cLISGSSVQW SDPLPEcREI YcPAPPQIDN DATA SEQUENCE GIIQGERDHY GYRQSVTYAc NKGFTXIGEH SIYcTVNNDE GEWSGPPPEc DATA SEQUENCE RGC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.959 176.000 -0.069 0.000 1.003 2 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 2 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 3 D N 1.733 122.101 120.400 -0.054 0.000 2.256 3 D HA 0.410 5.050 4.640 -0.000 0.000 0.250 3 D C -0.264 175.996 176.300 -0.067 0.000 1.093 3 D CA -0.114 53.856 54.000 -0.050 0.000 0.882 3 D CB 1.297 42.084 40.800 -0.022 0.000 1.185 3 D HN 0.182 nan 8.370 nan 0.000 0.437 4 c N 1.909 120.429 118.600 -0.134 0.000 2.595 4 c HA 0.663 5.232 4.570 -0.000 0.000 0.384 4 c C 1.506 175.705 174.090 0.181 0.000 1.289 4 c CA -0.466 55.743 56.329 -0.199 0.000 2.372 4 c CB 0.705 42.645 42.510 -0.951 0.000 2.593 4 c HN 0.688 nan 8.230 nan 0.000 0.639 5 G N 0.458 109.429 108.800 0.286 0.000 2.630 5 G HA2 0.481 4.441 3.960 -0.000 0.000 0.223 5 G HA3 0.481 4.441 3.960 -0.000 0.000 0.223 5 G C -0.357 174.968 174.900 0.708 0.000 1.434 5 G CA -0.741 44.603 45.100 0.406 0.000 1.057 5 G HN 0.737 nan 8.290 nan 0.000 0.570 6 L N 2.478 123.985 121.223 0.474 0.000 2.525 6 L HA 0.151 4.490 4.340 -0.000 0.000 0.278 6 L C -1.478 175.458 176.870 0.110 0.000 1.218 6 L CA -1.137 53.900 54.840 0.328 0.000 0.878 6 L CB 0.328 42.491 42.059 0.173 0.000 1.127 6 L HN 0.324 nan 8.230 nan 0.000 0.492 7 P HA 0.209 nan 4.420 nan 0.000 0.273 7 P C -2.542 174.516 177.300 -0.402 0.000 1.250 7 P CA -1.322 61.110 63.100 -1.113 0.000 0.793 7 P CB -0.413 30.497 31.700 -1.317 0.000 1.011 8 P HA 0.096 nan 4.420 nan 0.000 0.269 8 P C -0.426 176.872 177.300 -0.003 0.000 1.215 8 P CA 0.277 63.326 63.100 -0.085 0.000 0.780 8 P CB 0.055 31.708 31.700 -0.079 0.000 0.898 9 D N 1.486 121.883 120.400 -0.006 0.000 2.316 9 D HA 0.176 4.816 4.640 -0.000 0.000 0.245 9 D C -0.969 175.308 176.300 -0.037 0.000 1.171 9 D CA -0.027 53.979 54.000 0.011 0.000 0.856 9 D CB 0.220 41.017 40.800 -0.005 0.000 1.090 9 D HN -0.112 nan 8.370 nan 0.000 0.476 10 V N 6.411 126.300 119.914 -0.042 0.000 2.398 10 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 10 V C -1.982 174.024 176.094 -0.147 0.000 1.026 10 V CA -1.812 60.396 62.300 -0.153 0.000 0.868 10 V CB 1.593 33.219 31.823 -0.329 0.000 0.982 10 V HN 0.572 nan 8.190 nan 0.000 0.443 11 P HA 0.179 nan 4.420 nan 0.000 0.267 11 P C 0.259 177.342 177.300 -0.362 0.000 1.209 11 P CA 0.364 63.340 63.100 -0.205 0.000 0.763 11 P CB 0.141 31.745 31.700 -0.160 0.000 0.816 12 N N -0.418 118.032 118.700 -0.417 0.000 2.850 12 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 12 N C -0.263 174.897 175.510 -0.583 0.000 1.060 12 N CA 1.518 54.130 53.050 -0.731 0.000 0.825 12 N CB -1.628 35.957 38.487 -1.504 0.000 1.132 12 N HN 0.573 nan 8.380 nan 0.000 0.564 13 A N -0.385 122.244 122.820 -0.319 0.000 2.498 13 A HA 0.763 5.083 4.320 -0.000 0.000 0.298 13 A C -0.891 176.728 177.584 0.059 0.000 1.075 13 A CA -0.544 51.411 52.037 -0.136 0.000 0.714 13 A CB 2.040 20.957 19.000 -0.139 0.000 1.299 13 A HN -0.025 nan 8.150 nan 0.000 0.407 14 Q N 1.265 121.127 119.800 0.104 0.000 2.337 14 Q HA 0.530 4.869 4.340 -0.000 0.000 0.270 14 Q C -2.786 173.166 176.000 -0.081 0.000 1.043 14 Q CA -1.825 53.998 55.803 0.033 0.000 0.794 14 Q CB 2.745 31.475 28.738 -0.014 0.000 1.281 14 Q HN 0.593 nan 8.270 nan 0.000 0.446 15 P HA 0.312 nan 4.420 nan 0.000 0.281 15 P C -1.206 175.889 177.300 -0.342 0.000 1.249 15 P CA -0.510 62.159 63.100 -0.718 0.000 0.810 15 P CB 1.002 32.056 31.700 -1.076 0.000 1.008 16 A N 3.537 126.184 122.820 -0.287 0.000 2.316 16 A HA 0.349 4.669 4.320 -0.000 0.000 0.311 16 A C 1.069 178.590 177.584 -0.104 0.000 1.339 16 A CA -0.500 51.455 52.037 -0.137 0.000 0.960 16 A CB -0.608 18.341 19.000 -0.084 0.000 1.152 16 A HN 0.545 nan 8.150 nan 0.000 0.547 17 L N 0.953 122.161 121.223 -0.026 0.000 2.513 17 L HA 0.188 4.528 4.340 -0.000 0.000 0.222 17 L C 0.593 177.561 176.870 0.163 0.000 1.096 17 L CA 0.215 55.132 54.840 0.129 0.000 0.857 17 L CB -0.293 41.874 42.059 0.180 0.000 1.026 17 L HN 0.854 nan 8.230 nan 0.000 0.469 18 E N 0.312 120.555 120.200 0.071 0.000 2.513 18 E HA -0.239 4.111 4.350 -0.000 0.000 0.257 18 E C 0.970 177.592 176.600 0.036 0.000 1.098 18 E CA 0.249 56.680 56.400 0.051 0.000 0.752 18 E CB -1.397 28.339 29.700 0.060 0.000 1.324 18 E HN 0.679 nan 8.360 nan 0.000 0.403 19 G N 0.099 108.920 108.800 0.034 0.000 2.179 19 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.257 19 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.257 19 G C 0.197 175.088 174.900 -0.015 0.000 1.010 19 G CA 0.872 45.980 45.100 0.012 0.000 0.736 19 G HN 0.295 nan 8.290 nan 0.000 0.513 20 R N -0.832 119.657 120.500 -0.017 0.000 2.536 20 R HA 0.629 4.969 4.340 -0.000 0.000 0.279 20 R C 1.442 177.595 176.300 -0.245 0.000 1.001 20 R CA 0.180 56.161 56.100 -0.199 0.000 1.027 20 R CB 0.865 30.939 30.300 -0.376 0.000 1.096 20 R HN 0.304 nan 8.270 nan 0.000 0.502 21 T N -3.569 110.774 114.554 -0.352 0.000 3.004 21 T HA 0.130 4.480 4.350 -0.000 0.000 0.266 21 T C 0.390 174.922 174.700 -0.280 0.000 0.986 21 T CA -0.316 61.676 62.100 -0.181 0.000 0.902 21 T CB 0.581 69.423 68.868 -0.043 0.000 1.118 21 T HN 0.301 nan 8.240 nan 0.000 0.522 22 S N 0.412 115.729 115.700 -0.637 0.000 2.538 22 S HA 0.773 5.243 4.470 -0.000 0.000 0.288 22 S C -1.918 172.262 174.600 -0.700 0.000 1.108 22 S CA -0.788 57.172 58.200 -0.400 0.000 0.971 22 S CB 0.757 63.849 63.200 -0.181 0.000 1.041 22 S HN 0.311 nan 8.310 nan 0.000 0.483 23 F N 4.115 124.110 119.950 0.075 0.000 2.561 23 F HA 0.518 5.045 4.527 -0.000 0.000 0.313 23 F C -2.292 173.482 175.800 -0.042 0.000 1.126 23 F CA -1.944 56.096 58.000 0.065 0.000 0.918 23 F CB 2.131 41.266 39.000 0.224 0.000 1.199 23 F HN 0.327 nan 8.300 nan 0.000 0.444 24 P HA 0.039 nan 4.420 nan 0.000 0.274 24 P C -0.265 177.025 177.300 -0.017 0.000 1.231 24 P CA -0.295 62.819 63.100 0.022 0.000 0.790 24 P CB 0.919 32.633 31.700 0.022 0.000 0.951 25 E N 1.392 121.555 120.200 -0.062 0.000 2.604 25 E HA -0.176 4.174 4.350 -0.000 0.000 0.267 25 E C 0.134 176.704 176.600 -0.049 0.000 0.970 25 E CA 1.161 57.507 56.400 -0.089 0.000 0.956 25 E CB -0.061 29.597 29.700 -0.071 0.000 0.939 25 E HN 0.462 nan 8.360 nan 0.000 0.465 26 D N 1.281 121.647 120.400 -0.057 0.000 2.911 26 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 26 D C -0.454 175.863 176.300 0.028 0.000 1.041 26 D CA 1.097 55.090 54.000 -0.012 0.000 1.013 26 D CB -1.256 39.541 40.800 -0.005 0.000 1.093 26 D HN 0.383 nan 8.370 nan 0.000 0.431 27 T N 0.885 115.466 114.554 0.045 0.000 2.888 27 T HA 0.308 4.657 4.350 -0.000 0.000 0.301 27 T C 0.539 175.345 174.700 0.177 0.000 1.001 27 T CA -0.074 62.104 62.100 0.130 0.000 1.147 27 T CB 1.658 70.666 68.868 0.233 0.000 0.931 27 T HN -0.127 nan 8.240 nan 0.000 0.541 28 V N 5.880 125.874 119.914 0.133 0.000 2.384 28 V HA 0.442 4.562 4.120 -0.000 0.000 0.287 28 V C 0.086 176.208 176.094 0.047 0.000 1.020 28 V CA -0.669 61.695 62.300 0.107 0.000 0.850 28 V CB 1.191 33.048 31.823 0.057 0.000 0.987 28 V HN 0.753 nan 8.190 nan 0.000 0.436 29 I N 4.088 124.649 120.570 -0.013 0.000 2.378 29 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 29 I C 0.232 176.263 176.117 -0.143 0.000 0.992 29 I CA -0.078 61.115 61.300 -0.178 0.000 1.154 29 I CB 2.106 39.820 38.000 -0.478 0.000 1.315 29 I HN 0.529 nan 8.210 nan 0.000 0.448 30 T N 5.163 119.633 114.554 -0.139 0.000 2.867 30 T HA 0.479 4.829 4.350 -0.000 0.000 0.282 30 T C -0.705 173.939 174.700 -0.093 0.000 1.000 30 T CA -0.344 61.723 62.100 -0.055 0.000 1.042 30 T CB 0.737 69.583 68.868 -0.037 0.000 0.973 30 T HN 0.185 nan 8.240 nan 0.000 0.465 31 Y N 1.140 121.401 120.300 -0.064 0.000 2.387 31 Y HA 0.482 5.032 4.550 -0.000 0.000 0.330 31 Y C 0.840 176.847 175.900 0.178 0.000 1.133 31 Y CA -0.976 57.168 58.100 0.073 0.000 1.152 31 Y CB 1.373 39.968 38.460 0.225 0.000 1.215 31 Y HN 0.196 nan 8.280 nan 0.000 0.466 32 K N 2.029 122.589 120.400 0.268 0.000 2.292 32 K HA 0.388 4.708 4.320 -0.000 0.000 0.257 32 K C -1.000 175.680 176.600 0.134 0.000 0.940 32 K CA -0.632 55.773 56.287 0.198 0.000 0.811 32 K CB 1.656 34.214 32.500 0.096 0.000 1.120 32 K HN 0.720 nan 8.250 nan 0.000 0.428 33 c N 2.366 121.019 118.600 0.088 0.000 2.679 33 c HA 0.036 4.606 4.570 -0.000 0.000 0.417 33 c C 1.095 175.183 174.090 -0.004 0.000 1.302 33 c CA -0.235 56.055 56.329 -0.064 0.000 1.973 33 c CB -0.531 41.969 42.510 -0.016 0.000 2.715 33 c HN 0.694 nan 8.230 nan 0.000 0.628 34 E N 0.423 120.580 120.200 -0.072 0.000 2.351 34 E HA 0.145 4.495 4.350 -0.000 0.000 0.255 34 E C -0.006 176.704 176.600 0.182 0.000 1.188 34 E CA -0.440 55.972 56.400 0.020 0.000 0.940 34 E CB 0.431 30.094 29.700 -0.061 0.000 1.094 34 E HN 0.630 nan 8.360 nan 0.000 0.474 35 E N 0.169 120.461 120.200 0.155 0.000 2.568 35 E HA -0.134 4.216 4.350 -0.000 0.000 0.262 35 E C -0.232 176.488 176.600 0.201 0.000 0.961 35 E CA 0.818 57.308 56.400 0.150 0.000 0.945 35 E CB 0.235 29.993 29.700 0.096 0.000 0.924 35 E HN 0.540 nan 8.360 nan 0.000 0.467 36 S N 0.543 116.301 115.700 0.096 0.000 2.596 36 S HA -0.220 4.250 4.470 -0.000 0.000 0.260 36 S C -0.342 174.160 174.600 -0.163 0.000 1.282 36 S CA 0.966 59.136 58.200 -0.051 0.000 1.357 36 S CB -1.026 62.090 63.200 -0.140 0.000 1.674 36 S HN 0.518 nan 8.310 nan 0.000 0.641 37 F N 0.943 120.893 119.950 -0.000 0.000 2.450 37 F HA 0.681 5.208 4.527 -0.000 0.000 0.332 37 F C 0.298 176.115 175.800 0.029 0.000 1.093 37 F CA -0.679 57.319 58.000 -0.004 0.000 1.003 37 F CB 1.538 40.503 39.000 -0.059 0.000 1.151 37 F HN -0.088 nan 8.300 nan 0.000 0.474 38 V N 2.833 122.901 119.914 0.256 0.000 2.656 38 V HA 0.300 4.420 4.120 -0.000 0.000 0.307 38 V C -0.472 175.720 176.094 0.165 0.000 1.051 38 V CA -1.472 60.963 62.300 0.226 0.000 0.893 38 V CB 1.933 33.935 31.823 0.297 0.000 0.999 38 V HN 0.695 nan 8.190 nan 0.000 0.426 39 K N 4.422 124.873 120.400 0.086 0.000 2.485 39 K HA 0.257 4.577 4.320 -0.000 0.000 0.277 39 K C -0.564 175.893 176.600 -0.239 0.000 0.990 39 K CA 0.043 56.371 56.287 0.069 0.000 0.994 39 K CB 0.689 33.333 32.500 0.239 0.000 0.906 39 K HN 0.578 nan 8.250 nan 0.000 0.488 40 I N 4.259 124.699 120.570 -0.216 0.000 2.379 40 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 40 I C -1.975 173.953 176.117 -0.315 0.000 1.063 40 I CA -2.513 58.494 61.300 -0.489 0.000 1.351 40 I CB 0.718 38.604 38.000 -0.190 0.000 1.410 40 I HN 0.454 nan 8.210 nan 0.000 0.505 41 P HA -0.027 nan 4.420 nan 0.000 0.263 41 P C 0.831 178.063 177.300 -0.114 0.000 1.175 41 P CA 0.642 63.624 63.100 -0.196 0.000 0.761 41 P CB 0.455 32.063 31.700 -0.154 0.000 0.794 42 G N 0.937 109.688 108.800 -0.083 0.000 2.143 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 42 G C -0.062 174.802 174.900 -0.061 0.000 0.991 42 G CA -0.272 44.792 45.100 -0.060 0.000 0.689 42 G HN 0.570 nan 8.290 nan 0.000 0.522 43 E N -0.100 120.056 120.200 -0.073 0.000 2.227 43 E HA 0.397 4.747 4.350 -0.000 0.000 0.268 43 E C -0.006 176.503 176.600 -0.150 0.000 0.907 43 E CA -0.929 55.430 56.400 -0.070 0.000 0.786 43 E CB 1.450 31.148 29.700 -0.003 0.000 1.191 43 E HN 0.239 nan 8.360 nan 0.000 0.411 44 K N 1.549 121.843 120.400 -0.178 0.000 2.401 44 K HA -0.024 4.296 4.320 -0.000 0.000 0.278 44 K C 0.146 176.389 176.600 -0.596 0.000 1.018 44 K CA 0.350 56.474 56.287 -0.272 0.000 0.981 44 K CB 0.328 32.715 32.500 -0.189 0.000 0.933 44 K HN 0.423 nan 8.250 nan 0.000 0.477 45 D N -0.274 119.728 120.400 -0.663 0.000 2.513 45 D HA 0.013 4.653 4.640 -0.000 0.000 0.222 45 D C -0.520 175.505 176.300 -0.458 0.000 1.210 45 D CA -0.397 52.924 54.000 -1.131 0.000 0.825 45 D CB 0.361 40.582 40.800 -0.965 0.000 1.037 45 D HN 0.264 nan 8.370 nan 0.000 0.506 46 S N -0.759 114.787 115.700 -0.257 0.000 2.588 46 S HA 0.762 5.232 4.470 -0.000 0.000 0.275 46 S C -0.449 174.135 174.600 -0.026 0.000 1.130 46 S CA -0.618 57.555 58.200 -0.044 0.000 0.855 46 S CB 1.993 65.166 63.200 -0.044 0.000 1.116 46 S HN 0.393 nan 8.310 nan 0.000 0.472 47 V N -0.929 119.016 119.914 0.052 0.000 3.046 47 V HA 0.930 5.049 4.120 -0.000 0.000 0.316 47 V C -0.697 175.522 176.094 0.209 0.000 1.104 47 V CA -0.973 61.387 62.300 0.100 0.000 1.006 47 V CB 1.366 33.232 31.823 0.071 0.000 1.058 47 V HN 1.132 nan 8.190 nan 0.000 0.440 48 I N 1.791 122.542 120.570 0.302 0.000 2.582 48 I HA 0.652 4.822 4.170 -0.000 0.000 0.292 48 I C -0.348 175.907 176.117 0.229 0.000 1.066 48 I CA -0.348 61.117 61.300 0.275 0.000 1.053 48 I CB 1.548 39.614 38.000 0.110 0.000 1.241 48 I HN 1.104 nan 8.210 nan 0.000 0.421 49 c N 8.470 127.034 118.600 -0.061 0.000 2.555 49 c HA 0.582 5.152 4.570 -0.000 0.000 0.385 49 c C 0.097 174.025 174.090 -0.270 0.000 1.296 49 c CA -0.461 55.516 56.329 -0.588 0.000 1.757 49 c CB -1.867 40.141 42.510 -0.836 0.000 2.445 49 c HN 0.728 nan 8.230 nan 0.000 0.571 50 L N 5.517 126.601 121.223 -0.231 0.000 2.421 50 L HA 0.568 4.908 4.340 -0.000 0.000 0.267 50 L C 0.408 177.199 176.870 -0.132 0.000 1.036 50 L CA -0.935 53.829 54.840 -0.126 0.000 0.829 50 L CB 0.387 42.406 42.059 -0.066 0.000 1.437 50 L HN 0.464 nan 8.230 nan 0.000 0.488 51 K N 0.440 120.790 120.400 -0.083 0.000 2.319 51 K HA 0.308 4.628 4.320 -0.000 0.000 0.265 51 K C 0.711 177.269 176.600 -0.070 0.000 1.000 51 K CA 0.527 56.772 56.287 -0.071 0.000 0.943 51 K CB 0.117 32.589 32.500 -0.046 0.000 0.950 51 K HN 0.864 nan 8.250 nan 0.000 0.485 52 G N 0.804 109.566 108.800 -0.064 0.000 2.137 52 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.237 52 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.237 52 G C 0.208 175.064 174.900 -0.073 0.000 1.002 52 G CA 0.474 45.542 45.100 -0.053 0.000 0.702 52 G HN 0.857 nan 8.290 nan 0.000 0.515 53 S N -1.762 113.871 115.700 -0.112 0.000 3.559 53 S HA -0.259 4.211 4.470 -0.000 0.000 0.369 53 S C 0.235 174.727 174.600 -0.180 0.000 0.987 53 S CA 2.293 60.399 58.200 -0.156 0.000 1.187 53 S CB -1.053 62.093 63.200 -0.090 0.000 0.914 53 S HN 1.505 nan 8.310 nan 0.000 0.480 54 Q N 0.037 119.715 119.800 -0.203 0.000 2.356 54 Q HA 0.568 4.908 4.340 -0.000 0.000 0.270 54 Q C -0.866 175.031 176.000 -0.171 0.000 1.058 54 Q CA -0.885 54.843 55.803 -0.126 0.000 0.802 54 Q CB 0.982 29.697 28.738 -0.039 0.000 1.303 54 Q HN 0.602 nan 8.270 nan 0.000 0.444 55 W N 1.589 122.891 121.300 0.003 0.000 2.303 55 W HA 0.259 4.919 4.660 -0.000 0.000 0.334 55 W C 0.813 177.326 176.519 -0.011 0.000 1.197 55 W CA -0.415 56.925 57.345 -0.008 0.000 1.262 55 W CB 1.150 30.604 29.460 -0.010 0.000 1.153 55 W HN 0.578 nan 8.180 nan 0.000 0.596 56 S N 1.089 116.953 115.700 0.274 0.000 2.600 56 S HA 0.133 4.603 4.470 -0.000 0.000 0.265 56 S C -0.138 174.529 174.600 0.112 0.000 1.325 56 S CA -0.872 57.411 58.200 0.139 0.000 1.002 56 S CB 0.713 63.972 63.200 0.099 0.000 0.921 56 S HN 0.397 nan 8.310 nan 0.000 0.554 57 D N 0.446 120.877 120.400 0.051 0.000 2.339 57 D HA 0.454 5.094 4.640 -0.000 0.000 0.245 57 D C -0.331 175.953 176.300 -0.027 0.000 1.115 57 D CA 0.088 54.097 54.000 0.015 0.000 0.917 57 D CB 1.170 41.974 40.800 0.006 0.000 1.192 57 D HN 0.606 nan 8.370 nan 0.000 0.428 58 I N 0.642 121.174 120.570 -0.064 0.000 2.692 58 I HA 0.181 4.351 4.170 -0.000 0.000 0.293 58 I C -1.259 174.801 176.117 -0.094 0.000 1.200 58 I CA -0.539 60.691 61.300 -0.116 0.000 1.036 58 I CB 2.072 39.934 38.000 -0.230 0.000 1.258 58 I HN 0.095 nan 8.210 nan 0.000 0.421 59 E N 4.524 124.690 120.200 -0.057 0.000 2.235 59 E HA 0.381 4.731 4.350 -0.000 0.000 0.265 59 E C -1.143 175.477 176.600 0.033 0.000 0.940 59 E CA -0.650 55.737 56.400 -0.023 0.000 0.819 59 E CB 1.195 30.889 29.700 -0.010 0.000 1.206 59 E HN 0.451 nan 8.360 nan 0.000 0.409 60 E N 1.290 121.486 120.200 -0.006 0.000 2.529 60 E HA -0.025 4.325 4.350 -0.000 0.000 0.259 60 E C -0.110 176.515 176.600 0.042 0.000 0.966 60 E CA 0.496 56.869 56.400 -0.045 0.000 0.937 60 E CB 0.105 29.753 29.700 -0.087 0.000 0.923 60 E HN 0.461 nan 8.360 nan 0.000 0.468 61 F N -0.599 119.286 119.950 -0.109 0.000 2.781 61 F HA 0.377 4.904 4.527 -0.000 0.000 0.322 61 F C -0.303 175.466 175.800 -0.052 0.000 1.108 61 F CA -0.954 56.993 58.000 -0.089 0.000 1.179 61 F CB 0.025 38.956 39.000 -0.115 0.000 1.072 61 F HN 0.150 nan 8.300 nan 0.000 0.545 62 c N 2.017 120.352 118.600 -0.443 0.000 2.322 62 c HA 0.509 5.079 4.570 -0.000 0.000 0.324 62 c C -0.156 174.035 174.090 0.167 0.000 1.284 62 c CA -0.608 55.587 56.329 -0.224 0.000 1.606 62 c CB 0.437 42.666 42.510 -0.468 0.000 2.251 62 c HN 0.496 nan 8.230 nan 0.000 0.502 63 N N 1.803 120.686 118.700 0.304 0.000 2.314 63 N HA 0.368 5.108 4.740 -0.000 0.000 0.304 63 N C -0.648 174.944 175.510 0.137 0.000 1.073 63 N CA -0.536 52.689 53.050 0.292 0.000 0.822 63 N CB 1.606 40.297 38.487 0.340 0.000 1.280 63 N HN 0.712 nan 8.380 nan 0.000 0.489 64 R N 0.766 121.125 120.500 -0.235 0.000 2.522 64 R HA 0.186 4.526 4.340 -0.000 0.000 0.284 64 R C -0.097 176.040 176.300 -0.272 0.000 1.032 64 R CA -0.186 55.558 56.100 -0.593 0.000 1.049 64 R CB 0.299 30.217 30.300 -0.636 0.000 0.956 64 R HN 0.336 nan 8.270 nan 0.000 0.422 65 S N 2.191 117.754 115.700 -0.228 0.000 2.569 65 S HA 0.344 4.814 4.470 -0.000 0.000 0.280 65 S C -0.173 174.345 174.600 -0.137 0.000 1.111 65 S CA -0.880 57.230 58.200 -0.150 0.000 0.887 65 S CB 1.370 64.552 63.200 -0.031 0.000 1.095 65 S HN 0.705 nan 8.310 nan 0.000 0.476 66 c N 2.325 120.820 118.600 -0.173 0.000 2.639 66 c HA 0.458 5.028 4.570 -0.000 0.000 0.360 66 c C 1.043 175.202 174.090 0.116 0.000 1.351 66 c CA -0.217 55.965 56.329 -0.245 0.000 2.408 66 c CB -0.177 41.803 42.510 -0.885 0.000 2.517 66 c HN 0.990 nan 8.230 nan 0.000 0.696 67 E N -0.212 120.096 120.200 0.179 0.000 2.322 67 E HA 0.319 4.669 4.350 -0.000 0.000 0.257 67 E C -0.706 176.222 176.600 0.546 0.000 1.155 67 E CA -0.359 56.235 56.400 0.323 0.000 0.936 67 E CB 0.619 30.450 29.700 0.217 0.000 1.130 67 E HN 0.423 nan 8.360 nan 0.000 0.465 68 V N 3.746 123.929 119.914 0.449 0.000 2.540 68 V HA 0.020 4.140 4.120 -0.000 0.000 0.297 68 V C -2.028 174.157 176.094 0.152 0.000 1.024 68 V CA -1.014 61.513 62.300 0.378 0.000 1.105 68 V CB 0.062 32.057 31.823 0.288 0.000 0.938 68 V HN 0.649 nan 8.190 nan 0.000 0.482 69 P HA 0.007 nan 4.420 nan 0.000 0.264 69 P C 0.139 177.374 177.300 -0.109 0.000 1.179 69 P CA 0.342 63.184 63.100 -0.430 0.000 0.763 69 P CB 0.121 31.381 31.700 -0.733 0.000 0.806 70 T N 3.286 117.808 114.554 -0.053 0.000 2.926 70 T HA 0.065 4.415 4.350 -0.000 0.000 0.307 70 T C 0.628 175.323 174.700 -0.010 0.000 1.059 70 T CA -0.258 61.842 62.100 -0.001 0.000 1.122 70 T CB 0.205 69.079 68.868 0.010 0.000 0.972 70 T HN 0.309 nan 8.240 nan 0.000 0.545 71 R N 2.299 122.801 120.500 0.003 0.000 2.489 71 R HA 0.233 4.573 4.340 -0.000 0.000 0.287 71 R C -0.645 175.633 176.300 -0.037 0.000 1.053 71 R CA -0.037 56.065 56.100 0.003 0.000 1.036 71 R CB 0.049 30.354 30.300 0.008 0.000 0.966 71 R HN 0.522 nan 8.270 nan 0.000 0.432 72 L N 3.686 124.874 121.223 -0.058 0.000 2.334 72 L HA 0.320 4.659 4.340 -0.000 0.000 0.273 72 L C 0.871 177.646 176.870 -0.158 0.000 1.013 72 L CA -0.889 53.861 54.840 -0.150 0.000 0.816 72 L CB 1.871 43.765 42.059 -0.275 0.000 1.278 72 L HN 0.690 nan 8.230 nan 0.000 0.431 73 N N -0.013 118.565 118.700 -0.203 0.000 2.373 73 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 73 N C 1.376 176.552 175.510 -0.557 0.000 1.082 73 N CA 0.822 53.744 53.050 -0.213 0.000 0.885 73 N CB 0.458 38.896 38.487 -0.082 0.000 0.977 73 N HN 0.686 nan 8.380 nan 0.000 0.462 74 S N -0.610 114.648 115.700 -0.737 0.000 2.486 74 S HA 0.472 4.942 4.470 -0.000 0.000 0.220 74 S C 0.744 174.918 174.600 -0.711 0.000 1.011 74 S CA -0.168 57.242 58.200 -1.316 0.000 0.921 74 S CB 0.563 63.258 63.200 -0.843 0.000 0.785 74 S HN 0.228 nan 8.310 nan 0.000 0.517 75 A N 1.025 123.621 122.820 -0.373 0.000 2.612 75 A HA 0.751 5.071 4.320 -0.000 0.000 0.293 75 A C -0.709 176.939 177.584 0.106 0.000 1.075 75 A CA -0.423 51.573 52.037 -0.068 0.000 0.680 75 A CB 1.189 20.244 19.000 0.091 0.000 1.279 75 A HN 0.747 nan 8.150 nan 0.000 0.411 76 S N 0.335 116.168 115.700 0.221 0.000 2.568 76 S HA 0.713 5.183 4.470 -0.000 0.000 0.293 76 S C -0.681 174.006 174.600 0.144 0.000 1.089 76 S CA -0.715 57.606 58.200 0.203 0.000 0.945 76 S CB 1.221 64.467 63.200 0.076 0.000 1.077 76 S HN 1.018 nan 8.310 nan 0.000 0.485 77 L N 2.396 123.552 121.223 -0.112 0.000 2.514 77 L HA 0.281 4.621 4.340 -0.000 0.000 0.280 77 L C 0.664 177.465 176.870 -0.115 0.000 1.223 77 L CA 0.809 55.400 54.840 -0.415 0.000 0.864 77 L CB -0.116 41.723 42.059 -0.367 0.000 1.118 77 L HN 0.735 nan 8.230 nan 0.000 0.494 78 K N 2.793 123.170 120.400 -0.039 0.000 2.102 78 K HA 0.222 4.542 4.320 -0.000 0.000 0.244 78 K C -0.230 176.396 176.600 0.044 0.000 1.021 78 K CA -0.867 55.455 56.287 0.058 0.000 0.913 78 K CB 0.534 33.105 32.500 0.119 0.000 1.062 78 K HN 0.483 nan 8.250 nan 0.000 0.485 79 Q N 1.812 121.583 119.800 -0.048 0.000 2.314 79 Q HA 0.107 4.447 4.340 -0.000 0.000 0.258 79 Q C -1.653 174.122 176.000 -0.374 0.000 0.954 79 Q CA -1.304 54.407 55.803 -0.153 0.000 0.890 79 Q CB 0.874 29.553 28.738 -0.098 0.000 1.210 79 Q HN 0.382 nan 8.270 nan 0.000 0.410 80 P HA 0.043 nan 4.420 nan 0.000 0.267 80 P C 0.319 177.452 177.300 -0.278 0.000 1.289 80 P CA 0.355 63.238 63.100 -0.361 0.000 0.866 80 P CB 0.200 31.724 31.700 -0.293 0.000 1.309 81 Y N 0.249 120.556 120.300 0.012 0.000 2.193 81 Y HA -0.160 4.389 4.550 -0.000 0.000 0.285 81 Y C 2.442 178.376 175.900 0.057 0.000 1.166 81 Y CA 0.640 58.776 58.100 0.061 0.000 1.181 81 Y CB -1.365 37.053 38.460 -0.069 0.000 0.976 81 Y HN -0.083 nan 8.280 nan 0.000 0.520 82 I N 0.540 121.167 120.570 0.094 0.000 2.657 82 I HA -0.241 3.928 4.170 -0.000 0.000 0.261 82 I C 1.845 178.003 176.117 0.069 0.000 1.212 82 I CA 1.922 63.252 61.300 0.051 0.000 1.453 82 I CB -0.076 37.928 38.000 0.007 0.000 1.092 82 I HN 0.433 nan 8.210 nan 0.000 0.452 83 T N -3.268 111.322 114.554 0.060 0.000 3.044 83 T HA 0.237 4.587 4.350 -0.000 0.000 0.260 83 T C 0.613 175.348 174.700 0.059 0.000 1.019 83 T CA -0.423 61.706 62.100 0.048 0.000 0.921 83 T CB 0.069 68.944 68.868 0.010 0.000 1.053 83 T HN 0.287 nan 8.240 nan 0.000 0.533 84 Q N 1.557 121.425 119.800 0.114 0.000 2.212 84 Q HA 0.534 4.873 4.340 -0.000 0.000 0.238 84 Q C 0.223 176.182 176.000 -0.068 0.000 0.955 84 Q CA -0.441 55.372 55.803 0.017 0.000 0.906 84 Q CB 1.047 29.797 28.738 0.020 0.000 1.215 84 Q HN 0.567 nan 8.270 nan 0.000 0.478 85 N N -1.423 117.068 118.700 -0.349 0.000 2.011 85 N HA -0.001 4.739 4.740 -0.000 0.000 0.228 85 N C -1.085 174.129 175.510 -0.495 0.000 1.378 85 N CA -0.325 52.548 53.050 -0.294 0.000 0.852 85 N CB 0.341 38.818 38.487 -0.017 0.000 1.111 85 N HN 0.493 nan 8.380 nan 0.000 0.497 86 Y N 1.228 121.072 120.300 -0.759 0.000 2.404 86 Y HA 0.488 5.037 4.550 -0.000 0.000 0.344 86 Y C -1.193 174.352 175.900 -0.591 0.000 0.970 86 Y CA -1.052 56.762 58.100 -0.477 0.000 1.180 86 Y CB 0.248 38.576 38.460 -0.221 0.000 1.138 86 Y HN -0.063 nan 8.280 nan 0.000 0.510 87 F N 8.327 128.082 119.950 -0.325 0.000 2.622 87 F HA 0.327 4.854 4.527 -0.000 0.000 0.338 87 F C -2.317 173.207 175.800 -0.461 0.000 1.334 87 F CA -2.267 55.556 58.000 -0.295 0.000 1.179 87 F CB 0.537 39.556 39.000 0.031 0.000 1.471 87 F HN 0.410 nan 8.300 nan 0.000 0.576 88 P HA -0.013 nan 4.420 nan 0.000 0.271 88 P C 0.228 177.388 177.300 -0.233 0.000 1.233 88 P CA 0.029 62.919 63.100 -0.351 0.000 0.789 88 P CB 1.242 32.743 31.700 -0.332 0.000 0.951 89 V N 1.281 121.074 119.914 -0.202 0.000 2.681 89 V HA 0.168 4.288 4.120 -0.000 0.000 0.306 89 V C 1.878 177.896 176.094 -0.126 0.000 1.077 89 V CA 2.160 64.350 62.300 -0.182 0.000 1.224 89 V CB -0.779 30.956 31.823 -0.147 0.000 0.879 89 V HN 1.111 nan 8.190 nan 0.000 0.494 90 G N 3.641 112.369 108.800 -0.120 0.000 2.232 90 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.226 90 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.226 90 G C 0.341 175.224 174.900 -0.029 0.000 0.996 90 G CA -0.012 45.050 45.100 -0.063 0.000 0.626 90 G HN 0.772 nan 8.290 nan 0.000 0.509 91 T N 1.395 115.928 114.554 -0.034 0.000 2.867 91 T HA 0.411 4.761 4.350 -0.000 0.000 0.297 91 T C 0.311 175.086 174.700 0.124 0.000 0.989 91 T CA 0.839 62.978 62.100 0.066 0.000 1.159 91 T CB 1.898 70.852 68.868 0.142 0.000 0.928 91 T HN 1.382 nan 8.240 nan 0.000 0.538 92 V N 5.580 125.548 119.914 0.090 0.000 2.448 92 V HA 0.785 4.905 4.120 -0.000 0.000 0.295 92 V C -0.194 175.788 176.094 -0.186 0.000 1.025 92 V CA -0.754 61.558 62.300 0.020 0.000 0.859 92 V CB 1.329 33.140 31.823 -0.020 0.000 0.988 92 V HN 0.760 nan 8.190 nan 0.000 0.431 93 V N 3.196 122.867 119.914 -0.405 0.000 2.994 93 V HA 0.786 4.906 4.120 -0.000 0.000 0.318 93 V C -0.379 175.165 176.094 -0.916 0.000 1.085 93 V CA -0.603 61.048 62.300 -1.083 0.000 0.998 93 V CB 1.722 32.946 31.823 -0.998 0.000 1.063 93 V HN 1.124 nan 8.190 nan 0.000 0.447 94 E N 0.771 120.288 120.200 -1.138 0.000 2.227 94 E HA 0.572 4.921 4.350 -0.000 0.000 0.268 94 E C -1.890 174.454 176.600 -0.426 0.000 0.907 94 E CA -0.726 55.373 56.400 -0.502 0.000 0.786 94 E CB 2.055 31.628 29.700 -0.212 0.000 1.191 94 E HN 0.746 nan 8.360 nan 0.000 0.411 95 Y N 0.798 120.936 120.300 -0.269 0.000 2.602 95 Y HA 0.342 4.892 4.550 -0.000 0.000 0.330 95 Y C -0.028 175.852 175.900 -0.034 0.000 1.114 95 Y CA -0.534 57.495 58.100 -0.118 0.000 1.182 95 Y CB 1.764 40.197 38.460 -0.045 0.000 1.305 95 Y HN 0.519 nan 8.280 nan 0.000 0.502 96 E N -0.270 120.061 120.200 0.219 0.000 2.340 96 E HA 0.512 4.862 4.350 -0.000 0.000 0.273 96 E C -1.537 175.164 176.600 0.167 0.000 0.891 96 E CA -0.928 55.565 56.400 0.155 0.000 0.757 96 E CB 1.388 31.139 29.700 0.085 0.000 1.231 96 E HN 0.490 nan 8.360 nan 0.000 0.439 97 c N 2.049 120.729 118.600 0.134 0.000 2.676 97 c HA 0.235 4.805 4.570 -0.000 0.000 0.416 97 c C 0.910 175.034 174.090 0.057 0.000 1.299 97 c CA -0.277 56.108 56.329 0.093 0.000 2.048 97 c CB -0.629 41.945 42.510 0.107 0.000 2.713 97 c HN 0.641 nan 8.230 nan 0.000 0.624 98 R N 2.588 123.094 120.500 0.011 0.000 2.531 98 R HA 0.470 4.810 4.340 -0.000 0.000 0.260 98 R C -2.430 173.929 176.300 0.099 0.000 1.144 98 R CA -0.951 55.164 56.100 0.025 0.000 1.171 98 R CB 0.308 30.584 30.300 -0.039 0.000 1.199 98 R HN 0.524 nan 8.270 nan 0.000 0.594 99 P HA 0.186 nan 4.420 nan 0.000 0.296 99 P C -0.978 176.242 177.300 -0.133 0.000 1.301 99 P CA -0.566 62.496 63.100 -0.062 0.000 0.862 99 P CB 1.577 33.223 31.700 -0.090 0.000 1.046 100 G N 2.518 110.853 108.800 -0.774 0.000 3.288 100 G HA2 0.479 4.439 3.960 -0.000 0.000 0.337 100 G HA3 0.479 4.439 3.960 -0.000 0.000 0.337 100 G C -1.109 173.344 174.900 -0.745 0.000 1.142 100 G CA -0.192 44.390 45.100 -0.863 0.000 1.304 100 G HN 0.351 nan 8.290 nan 0.000 0.475 101 Y N 0.144 120.293 120.300 -0.252 0.000 2.598 101 Y HA 0.714 5.263 4.550 -0.001 0.000 0.340 101 Y C 0.500 176.344 175.900 -0.093 0.000 1.038 101 Y CA -1.173 56.850 58.100 -0.128 0.000 1.100 101 Y CB 2.473 40.883 38.460 -0.084 0.000 1.281 101 Y HN 0.385 nan 8.280 nan 0.000 0.488 102 R N 0.798 121.348 120.500 0.083 0.000 2.837 102 R HA 0.505 4.845 4.340 -0.000 0.000 0.271 102 R C -1.016 175.326 176.300 0.070 0.000 0.993 102 R CA -0.987 55.139 56.100 0.044 0.000 0.931 102 R CB 1.378 31.675 30.300 -0.005 0.000 1.206 102 R HN 0.618 nan 8.270 nan 0.000 0.474 103 R N 1.759 122.300 120.500 0.068 0.000 2.491 103 R HA 0.035 4.375 4.340 -0.000 0.000 0.283 103 R C -0.592 175.748 176.300 0.067 0.000 1.072 103 R CA -0.152 56.002 56.100 0.090 0.000 1.048 103 R CB 1.093 31.444 30.300 0.085 0.000 0.983 103 R HN 0.547 nan 8.270 nan 0.000 0.450 104 E N 5.535 125.784 120.200 0.082 0.000 1.993 104 E HA 0.160 4.510 4.350 -0.000 0.000 0.271 104 E C -1.586 175.053 176.600 0.064 0.000 1.008 104 E CA -2.045 54.391 56.400 0.059 0.000 0.814 104 E CB 0.896 30.628 29.700 0.053 0.000 1.098 104 E HN 0.233 nan 8.360 nan 0.000 0.407 105 P HA -0.258 nan 4.420 nan 0.000 0.216 105 P C 0.703 178.023 177.300 0.033 0.000 1.154 105 P CA 1.455 64.577 63.100 0.036 0.000 0.865 105 P CB 0.056 31.771 31.700 0.024 0.000 0.789 106 S N -1.248 114.471 115.700 0.031 0.000 2.595 106 S HA 0.039 4.509 4.470 -0.000 0.000 0.235 106 S C 1.038 175.658 174.600 0.033 0.000 0.974 106 S CA 0.342 58.558 58.200 0.026 0.000 0.942 106 S CB -0.830 62.383 63.200 0.021 0.000 0.766 106 S HN 0.111 nan 8.310 nan 0.000 0.536 107 L N 0.438 121.692 121.223 0.052 0.000 2.319 107 L HA 0.569 4.909 4.340 -0.000 0.000 0.267 107 L C 0.116 177.018 176.870 0.053 0.000 1.011 107 L CA -0.760 54.123 54.840 0.070 0.000 0.818 107 L CB 1.855 43.986 42.059 0.121 0.000 1.316 107 L HN 0.000 nan 8.230 nan 0.000 0.432 108 S N 1.426 117.136 115.700 0.017 0.000 2.525 108 S HA 0.453 4.923 4.470 -0.000 0.000 0.278 108 S C -2.106 172.318 174.600 -0.294 0.000 1.234 108 S CA -1.224 56.923 58.200 -0.087 0.000 1.058 108 S CB 1.022 64.170 63.200 -0.086 0.000 0.983 108 S HN 0.428 nan 8.310 nan 0.000 0.495 109 P HA 0.333 nan 4.420 nan 0.000 0.241 109 P C -0.934 175.878 177.300 -0.813 0.000 1.783 109 P CA -0.196 62.185 63.100 -1.200 0.000 1.052 109 P CB -0.148 31.238 31.700 -0.522 0.000 1.594 110 K N 0.327 120.413 120.400 -0.523 0.000 2.318 110 K HA 0.636 4.956 4.320 -0.000 0.000 0.249 110 K C -0.603 175.891 176.600 -0.176 0.000 0.942 110 K CA -0.823 55.291 56.287 -0.289 0.000 0.808 110 K CB 2.356 34.736 32.500 -0.200 0.000 1.189 110 K HN 0.025 nan 8.250 nan 0.000 0.428 111 L N 1.337 122.495 121.223 -0.109 0.000 2.362 111 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 111 L C -0.611 176.355 176.870 0.162 0.000 1.002 111 L CA -0.741 54.115 54.840 0.027 0.000 0.818 111 L CB 2.491 44.546 42.059 -0.007 0.000 1.298 111 L HN 0.626 nan 8.230 nan 0.000 0.420 112 T N 0.612 115.313 114.554 0.245 0.000 2.856 112 T HA 0.167 4.517 4.350 -0.000 0.000 0.283 112 T C -0.640 174.136 174.700 0.127 0.000 1.008 112 T CA -0.321 61.898 62.100 0.198 0.000 0.997 112 T CB 1.664 70.564 68.868 0.054 0.000 0.992 112 T HN 0.602 nan 8.240 nan 0.000 0.454 113 c N 6.008 124.489 118.600 -0.198 0.000 2.555 113 c HA 0.500 5.070 4.570 -0.000 0.000 0.385 113 c C 0.069 173.955 174.090 -0.341 0.000 1.296 113 c CA -0.714 55.206 56.329 -0.682 0.000 1.757 113 c CB -2.071 39.897 42.510 -0.904 0.000 2.445 113 c HN 0.586 nan 8.230 nan 0.000 0.571 114 L N 5.478 126.526 121.223 -0.293 0.000 2.456 114 L HA 0.296 4.636 4.340 -0.000 0.000 0.257 114 L C 1.566 178.327 176.870 -0.183 0.000 1.162 114 L CA 0.402 55.136 54.840 -0.177 0.000 0.808 114 L CB 0.206 42.193 42.059 -0.121 0.000 1.136 114 L HN 0.736 nan 8.230 nan 0.000 0.466 115 Q N 0.647 120.369 119.800 -0.129 0.000 2.248 115 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 115 Q C 0.957 176.881 176.000 -0.127 0.000 0.984 115 Q CA 1.842 57.575 55.803 -0.118 0.000 0.875 115 Q CB -0.038 28.651 28.738 -0.082 0.000 0.910 115 Q HN 0.726 nan 8.270 nan 0.000 0.433 116 N N -0.246 118.380 118.700 -0.123 0.000 2.383 116 N HA -0.006 4.734 4.740 -0.000 0.000 0.192 116 N C -0.164 175.257 175.510 -0.148 0.000 1.141 116 N CA 0.260 53.242 53.050 -0.115 0.000 0.851 116 N CB 0.073 38.510 38.487 -0.084 0.000 0.976 116 N HN 0.197 nan 8.380 nan 0.000 0.465 117 L N -1.995 119.106 121.223 -0.204 0.000 3.938 117 L HA -0.277 4.063 4.340 -0.000 0.000 0.405 117 L C -0.889 175.811 176.870 -0.284 0.000 1.202 117 L CA 0.753 55.438 54.840 -0.258 0.000 0.920 117 L CB -1.740 40.194 42.059 -0.209 0.000 2.054 117 L HN 0.364 nan 8.230 nan 0.000 0.815 118 K N -1.076 119.153 120.400 -0.285 0.000 2.375 118 K HA 0.509 4.829 4.320 -0.000 0.000 0.249 118 K C -0.709 175.717 176.600 -0.290 0.000 0.942 118 K CA -0.757 55.388 56.287 -0.236 0.000 0.806 118 K CB 1.321 33.767 32.500 -0.090 0.000 1.227 118 K HN 0.007 nan 8.250 nan 0.000 0.430 119 W N 1.932 123.198 121.300 -0.057 0.000 2.218 119 W HA 0.110 4.769 4.660 -0.001 0.000 0.326 119 W C 0.849 177.339 176.519 -0.048 0.000 1.276 119 W CA -0.216 57.090 57.345 -0.066 0.000 1.210 119 W CB 0.712 30.130 29.460 -0.070 0.000 1.143 119 W HN 0.582 nan 8.180 nan 0.000 0.563 120 S N 0.815 116.646 115.700 0.219 0.000 2.572 120 S HA 0.063 4.533 4.470 -0.000 0.000 0.262 120 S C 0.183 174.843 174.600 0.100 0.000 1.375 120 S CA -0.752 57.514 58.200 0.110 0.000 0.996 120 S CB 0.012 63.262 63.200 0.083 0.000 0.892 120 S HN 0.420 nan 8.310 nan 0.000 0.562 121 T N 1.952 116.541 114.554 0.058 0.000 2.902 121 T HA 0.439 4.789 4.350 -0.000 0.000 0.301 121 T C 0.450 175.179 174.700 0.048 0.000 1.012 121 T CA 0.220 62.346 62.100 0.043 0.000 1.151 121 T CB 0.143 69.027 68.868 0.025 0.000 0.946 121 T HN 0.917 nan 8.240 nan 0.000 0.542 122 A N 3.452 126.291 122.820 0.031 0.000 2.366 122 A HA 0.615 4.934 4.320 -0.000 0.000 0.272 122 A C 0.426 178.016 177.584 0.010 0.000 1.135 122 A CA -0.707 51.346 52.037 0.027 0.000 0.804 122 A CB 0.136 19.113 19.000 -0.038 0.000 1.064 122 A HN 0.857 nan 8.150 nan 0.000 0.499 123 V N 0.114 120.066 119.914 0.062 0.000 3.103 123 V HA 0.662 4.782 4.120 -0.000 0.000 0.318 123 V C -0.192 175.830 176.094 -0.119 0.000 1.114 123 V CA -0.921 61.393 62.300 0.023 0.000 1.020 123 V CB 1.567 33.448 31.823 0.096 0.000 1.085 123 V HN 0.728 nan 8.190 nan 0.000 0.446 124 E N 1.824 121.945 120.200 -0.133 0.000 2.346 124 E HA 0.247 4.597 4.350 -0.000 0.000 0.317 124 E C 0.418 176.904 176.600 -0.190 0.000 1.404 124 E CA 0.009 56.264 56.400 -0.241 0.000 1.534 124 E CB -0.648 28.978 29.700 -0.124 0.000 1.309 124 E HN 0.746 nan 8.360 nan 0.000 0.499 125 F N -2.286 117.628 119.950 -0.060 0.000 2.502 125 F HA 0.084 4.611 4.527 0.000 0.000 0.298 125 F C 0.542 176.329 175.800 -0.023 0.000 1.111 125 F CA -0.690 57.285 58.000 -0.042 0.000 1.445 125 F CB -0.140 38.827 39.000 -0.054 0.000 1.081 125 F HN 0.019 nan 8.300 nan 0.000 0.558 126 c N 3.861 122.279 118.600 -0.303 0.000 2.321 126 c HA 0.455 5.024 4.570 -0.000 0.000 0.323 126 c C 0.032 174.112 174.090 -0.017 0.000 1.191 126 c CA -1.393 54.883 56.329 -0.088 0.000 1.455 126 c CB -0.141 42.281 42.510 -0.146 0.000 2.083 126 c HN 0.431 nan 8.230 nan 0.000 0.442 127 K N 2.629 123.075 120.400 0.077 0.000 2.118 127 K HA 0.543 4.863 4.320 -0.000 0.000 0.254 127 K C -0.528 176.126 176.600 0.091 0.000 0.961 127 K CA -0.612 55.732 56.287 0.095 0.000 0.876 127 K CB 1.372 33.884 32.500 0.020 0.000 1.077 127 K HN 0.451 nan 8.250 nan 0.000 0.440 128 K N 2.057 122.444 120.400 -0.022 0.000 2.524 128 K HA -0.019 4.301 4.320 -0.000 0.000 0.279 128 K C -0.219 176.258 176.600 -0.205 0.000 0.993 128 K CA 0.483 56.575 56.287 -0.325 0.000 1.030 128 K CB 0.418 32.781 32.500 -0.229 0.000 0.891 128 K HN 0.425 nan 8.250 nan 0.000 0.488 129 K N 0.937 121.174 120.400 -0.271 0.000 2.168 129 K HA 0.071 4.391 4.320 -0.000 0.000 0.258 129 K C 0.128 176.632 176.600 -0.159 0.000 1.010 129 K CA -0.181 55.992 56.287 -0.190 0.000 0.929 129 K CB 1.181 33.543 32.500 -0.230 0.000 0.998 129 K HN 0.443 nan 8.250 nan 0.000 0.479 130 S N 1.034 116.652 115.700 -0.135 0.000 2.475 130 S HA 0.235 4.705 4.470 -0.000 0.000 0.298 130 S C 0.004 174.492 174.600 -0.187 0.000 1.119 130 S CA -0.947 57.172 58.200 -0.136 0.000 1.085 130 S CB 0.559 63.715 63.200 -0.073 0.000 1.028 130 S HN 0.605 nan 8.310 nan 0.000 0.489 131 c N 4.980 123.391 118.600 -0.316 0.000 2.649 131 c HA 0.448 5.018 4.570 -0.000 0.000 0.377 131 c C -1.899 172.107 174.090 -0.140 0.000 1.321 131 c CA -0.898 55.152 56.329 -0.465 0.000 2.368 131 c CB -0.238 41.483 42.510 -1.315 0.000 2.597 131 c HN 0.721 nan 8.230 nan 0.000 0.678 132 P HA 0.061 nan 4.420 nan 0.000 0.271 132 P C -0.510 176.984 177.300 0.323 0.000 1.233 132 P CA -0.141 63.044 63.100 0.143 0.000 0.789 132 P CB 0.302 32.096 31.700 0.158 0.000 0.951 133 N N 1.764 120.586 118.700 0.204 0.000 2.412 133 N HA -0.017 4.723 4.740 -0.000 0.000 0.258 133 N C -1.405 174.222 175.510 0.196 0.000 1.236 133 N CA -0.997 52.162 53.050 0.183 0.000 0.882 133 N CB -0.336 38.207 38.487 0.093 0.000 1.066 133 N HN 0.218 nan 8.380 nan 0.000 0.465 134 P HA -0.003 nan 4.420 nan 0.000 0.216 134 P C 0.452 177.702 177.300 -0.083 0.000 1.150 134 P CA 1.338 64.379 63.100 -0.097 0.000 0.837 134 P CB -0.085 31.498 31.700 -0.194 0.000 0.786 135 G N -1.460 107.319 108.800 -0.035 0.000 2.482 135 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.214 135 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.214 135 G C -1.114 173.747 174.900 -0.066 0.000 1.271 135 G CA -0.635 44.438 45.100 -0.044 0.000 0.944 135 G HN 0.137 nan 8.290 nan 0.000 0.568 136 E N -0.652 119.500 120.200 -0.080 0.000 2.343 136 E HA 0.651 5.001 4.350 -0.000 0.000 0.270 136 E C -0.715 175.812 176.600 -0.121 0.000 0.895 136 E CA -0.703 55.645 56.400 -0.086 0.000 0.767 136 E CB 2.301 31.962 29.700 -0.065 0.000 1.248 136 E HN 0.523 nan 8.360 nan 0.000 0.440 137 I N 1.755 122.249 120.570 -0.126 0.000 2.382 137 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 137 I C 0.386 176.422 176.117 -0.134 0.000 1.002 137 I CA -0.731 60.479 61.300 -0.149 0.000 1.135 137 I CB 1.479 39.378 38.000 -0.168 0.000 1.288 137 I HN 0.177 nan 8.210 nan 0.000 0.448 138 R N 6.962 127.384 120.500 -0.130 0.000 2.458 138 R HA 0.047 4.386 4.340 -0.000 0.000 0.303 138 R C 0.277 176.435 176.300 -0.237 0.000 1.013 138 R CA 0.466 56.478 56.100 -0.145 0.000 1.026 138 R CB 0.097 30.332 30.300 -0.107 0.000 0.948 138 R HN 0.730 nan 8.270 nan 0.000 0.417 139 N N 1.542 120.060 118.700 -0.303 0.000 2.776 139 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 139 N C -0.563 174.707 175.510 -0.399 0.000 1.112 139 N CA 1.450 54.177 53.050 -0.539 0.000 0.733 139 N CB -1.004 36.785 38.487 -1.163 0.000 1.097 139 N HN 0.834 nan 8.380 nan 0.000 0.558 140 G N -0.916 107.751 108.800 -0.221 0.000 2.788 140 G HA2 0.716 4.676 3.960 -0.000 0.000 0.293 140 G HA3 0.716 4.676 3.960 -0.000 0.000 0.293 140 G C -1.449 173.400 174.900 -0.084 0.000 1.392 140 G CA -0.455 44.565 45.100 -0.133 0.000 0.810 140 G HN 0.062 nan 8.290 nan 0.000 0.508 141 Q N -0.992 118.787 119.800 -0.036 0.000 2.416 141 Q HA 0.525 4.864 4.340 -0.000 0.000 0.281 141 Q C -1.172 174.856 176.000 0.047 0.000 1.067 141 Q CA -0.678 55.117 55.803 -0.013 0.000 0.809 141 Q CB 3.196 31.921 28.738 -0.021 0.000 1.418 141 Q HN 0.463 nan 8.270 nan 0.000 0.411 142 I N 1.084 121.681 120.570 0.045 0.000 2.362 142 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 142 I C -0.619 175.495 176.117 -0.005 0.000 0.994 142 I CA -0.554 60.799 61.300 0.087 0.000 1.158 142 I CB 1.334 39.385 38.000 0.085 0.000 1.315 142 I HN 0.500 nan 8.210 nan 0.000 0.451 143 D N 6.669 127.037 120.400 -0.054 0.000 2.274 143 D HA 0.241 4.880 4.640 -0.000 0.000 0.239 143 D C -0.834 175.413 176.300 -0.087 0.000 1.104 143 D CA -0.309 53.650 54.000 -0.068 0.000 0.840 143 D CB 2.026 42.782 40.800 -0.073 0.000 1.100 143 D HN 0.163 nan 8.370 nan 0.000 0.477 144 V N 7.737 127.619 119.914 -0.053 0.000 2.240 144 V HA 0.157 4.277 4.120 -0.000 0.000 0.265 144 V C -0.976 175.102 176.094 -0.027 0.000 1.073 144 V CA -0.976 61.302 62.300 -0.037 0.000 0.857 144 V CB 0.814 32.632 31.823 -0.008 0.000 1.114 144 V HN 0.551 nan 8.190 nan 0.000 0.469 145 P HA 0.029 nan 4.420 nan 0.000 0.219 145 P C 0.877 178.164 177.300 -0.021 0.000 1.150 145 P CA 1.061 64.144 63.100 -0.029 0.000 0.814 145 P CB 0.531 32.209 31.700 -0.036 0.000 0.787 146 G N -1.137 107.652 108.800 -0.018 0.000 4.632 146 G HA2 0.500 4.460 3.960 -0.000 0.000 0.244 146 G HA3 0.500 4.460 3.960 -0.000 0.000 0.244 146 G C 0.266 175.157 174.900 -0.015 0.000 1.070 146 G CA 0.159 45.247 45.100 -0.020 0.000 0.791 146 G HN 0.484 nan 8.290 nan 0.000 0.544 147 G N 0.555 109.357 108.800 0.003 0.000 2.750 147 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.228 147 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.228 147 G C 0.573 175.509 174.900 0.060 0.000 1.367 147 G CA 0.107 45.217 45.100 0.018 0.000 0.871 147 G HN 1.501 nan 8.290 nan 0.000 0.560 148 I N -2.525 118.085 120.570 0.066 0.000 3.621 148 I HA 0.525 4.695 4.170 -0.000 0.000 0.325 148 I C 0.511 176.586 176.117 -0.071 0.000 1.554 148 I CA -0.712 60.667 61.300 0.131 0.000 1.053 148 I CB -0.164 38.010 38.000 0.290 0.000 1.302 148 I HN 0.353 nan 8.210 nan 0.000 0.518 149 L N 0.766 121.928 121.223 -0.101 0.000 2.475 149 L HA 0.344 4.684 4.340 -0.000 0.000 0.253 149 L C 0.249 176.993 176.870 -0.210 0.000 1.198 149 L CA -0.679 54.075 54.840 -0.143 0.000 0.814 149 L CB 0.532 42.525 42.059 -0.110 0.000 1.134 149 L HN 0.214 nan 8.230 nan 0.000 0.478 150 F N 1.090 120.823 119.950 -0.362 0.000 2.580 150 F HA 0.163 4.690 4.527 0.001 0.000 0.398 150 F C 1.133 176.706 175.800 -0.379 0.000 1.023 150 F CA 1.073 58.834 58.000 -0.399 0.000 1.188 150 F CB 0.188 38.932 39.000 -0.425 0.000 1.005 150 F HN 0.657 nan 8.300 nan 0.000 0.546 151 G N 3.421 111.675 108.800 -0.910 0.000 2.195 151 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.224 151 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.224 151 G C 0.158 174.505 174.900 -0.922 0.000 0.990 151 G CA -0.156 44.333 45.100 -1.018 0.000 0.639 151 G HN 1.311 nan 8.290 nan 0.000 0.514 152 A N -0.003 122.418 122.820 -0.665 0.000 2.366 152 A HA 0.724 5.044 4.320 -0.000 0.000 0.249 152 A C 0.513 177.920 177.584 -0.295 0.000 1.084 152 A CA 1.269 53.095 52.037 -0.352 0.000 0.794 152 A CB 0.528 19.450 19.000 -0.129 0.000 1.034 152 A HN 0.802 nan 8.150 nan 0.000 0.491 153 T N 1.481 116.003 114.554 -0.053 0.000 2.863 153 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 153 T C -0.178 174.528 174.700 0.009 0.000 1.009 153 T CA -0.078 62.064 62.100 0.070 0.000 0.989 153 T CB 0.901 69.830 68.868 0.102 0.000 1.004 153 T HN 0.745 nan 8.240 nan 0.000 0.455 154 I N -0.410 120.103 120.570 -0.096 0.000 2.828 154 I HA 0.901 5.071 4.170 -0.000 0.000 0.302 154 I C -0.414 175.364 176.117 -0.565 0.000 1.101 154 I CA -1.028 60.093 61.300 -0.297 0.000 1.031 154 I CB 2.548 40.309 38.000 -0.398 0.000 1.231 154 I HN 0.660 nan 8.210 nan 0.000 0.427 155 S N 2.727 118.080 115.700 -0.577 0.000 2.599 155 S HA 0.777 5.246 4.470 -0.000 0.000 0.294 155 S C -1.060 173.144 174.600 -0.660 0.000 1.094 155 S CA -0.673 57.114 58.200 -0.688 0.000 0.931 155 S CB 1.539 64.551 63.200 -0.314 0.000 1.093 155 S HN 0.567 nan 8.310 nan 0.000 0.488 156 F N 1.140 121.040 119.950 -0.084 0.000 2.522 156 F HA 0.769 5.296 4.527 0.001 0.000 0.324 156 F C 0.628 176.381 175.800 -0.078 0.000 1.077 156 F CA -0.691 57.254 58.000 -0.090 0.000 0.944 156 F CB 2.468 41.412 39.000 -0.095 0.000 1.175 156 F HN 0.884 nan 8.300 nan 0.000 0.468 157 S N 0.361 116.124 115.700 0.106 0.000 2.588 157 S HA 0.761 5.231 4.470 -0.000 0.000 0.275 157 S C -1.533 173.065 174.600 -0.004 0.000 1.130 157 S CA -0.808 57.405 58.200 0.022 0.000 0.855 157 S CB 1.566 64.759 63.200 -0.011 0.000 1.116 157 S HN 0.696 nan 8.310 nan 0.000 0.472 158 c N 1.879 120.462 118.600 -0.028 0.000 2.417 158 c HA 0.556 5.126 4.570 -0.000 0.000 0.324 158 c C 0.767 174.839 174.090 -0.031 0.000 1.240 158 c CA -0.685 55.621 56.329 -0.038 0.000 1.632 158 c CB 0.311 42.809 42.510 -0.021 0.000 2.241 158 c HN 1.035 nan 8.230 nan 0.000 0.499 159 N N 0.856 119.528 118.700 -0.047 0.000 2.340 159 N HA 0.108 4.848 4.740 -0.000 0.000 0.236 159 N C -0.150 175.381 175.510 0.035 0.000 1.296 159 N CA 0.070 53.111 53.050 -0.016 0.000 0.896 159 N CB 0.362 38.824 38.487 -0.042 0.000 1.127 159 N HN 0.640 nan 8.380 nan 0.000 0.442 160 T N 0.740 115.272 114.554 -0.038 0.000 2.866 160 T HA 0.216 4.566 4.350 -0.000 0.000 0.293 160 T C 1.336 175.865 174.700 -0.284 0.000 1.005 160 T CA 0.857 62.818 62.100 -0.231 0.000 1.162 160 T CB 0.144 68.827 68.868 -0.308 0.000 0.968 160 T HN 0.833 nan 8.240 nan 0.000 0.530 161 G N 2.106 110.639 108.800 -0.445 0.000 2.179 161 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 161 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 161 G C -0.295 174.291 174.900 -0.524 0.000 0.990 161 G CA -0.523 44.312 45.100 -0.440 0.000 0.646 161 G HN 0.679 nan 8.290 nan 0.000 0.517 162 Y N -0.022 120.166 120.300 -0.187 0.000 2.499 162 Y HA 0.707 5.257 4.550 -0.000 0.000 0.347 162 Y C 0.247 176.046 175.900 -0.168 0.000 0.987 162 Y CA -1.038 56.971 58.100 -0.151 0.000 1.044 162 Y CB 1.925 40.317 38.460 -0.113 0.000 1.245 162 Y HN 0.102 nan 8.280 nan 0.000 0.461 163 K N 2.942 123.317 120.400 -0.043 0.000 2.244 163 K HA 0.524 4.844 4.320 -0.000 0.000 0.260 163 K C -1.378 175.055 176.600 -0.279 0.000 0.951 163 K CA -0.714 55.446 56.287 -0.211 0.000 0.826 163 K CB 1.222 33.531 32.500 -0.318 0.000 1.108 163 K HN 0.792 nan 8.250 nan 0.000 0.433 164 L N 4.804 125.838 121.223 -0.314 0.000 2.367 164 L HA 0.339 4.679 4.340 -0.000 0.000 0.275 164 L C -1.427 175.180 176.870 -0.438 0.000 1.129 164 L CA -0.217 54.479 54.840 -0.240 0.000 0.839 164 L CB 0.167 42.151 42.059 -0.125 0.000 1.133 164 L HN 0.588 nan 8.230 nan 0.000 0.453 165 F N 4.618 124.563 119.950 -0.008 0.000 2.496 165 F HA 0.747 5.274 4.527 -0.000 0.000 0.341 165 F C 0.618 176.409 175.800 -0.014 0.000 1.134 165 F CA 0.101 58.096 58.000 -0.009 0.000 0.968 165 F CB 1.504 40.497 39.000 -0.012 0.000 1.205 165 F HN 0.691 nan 8.300 nan 0.000 0.436 166 G N 1.258 110.163 108.800 0.176 0.000 2.265 166 G HA2 0.064 4.024 3.960 -0.000 0.000 0.246 166 G HA3 0.064 4.024 3.960 -0.000 0.000 0.246 166 G C -1.123 173.833 174.900 0.094 0.000 1.299 166 G CA -0.752 44.411 45.100 0.105 0.000 1.117 166 G HN 0.628 nan 8.290 nan 0.000 0.485 167 S N -0.230 115.533 115.700 0.106 0.000 2.580 167 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 167 S C 1.431 176.200 174.600 0.282 0.000 1.329 167 S CA 0.630 58.932 58.200 0.170 0.000 1.036 167 S CB 1.467 64.793 63.200 0.210 0.000 0.919 167 S HN 1.704 nan 8.310 nan 0.000 0.515 168 T N -2.217 112.452 114.554 0.191 0.000 3.086 168 T HA 0.311 4.661 4.350 -0.000 0.000 0.250 168 T C 0.526 175.181 174.700 -0.075 0.000 1.074 168 T CA 0.196 62.377 62.100 0.136 0.000 0.988 168 T CB -0.401 68.483 68.868 0.027 0.000 0.988 168 T HN 0.814 nan 8.240 nan 0.000 0.530 169 S N -0.603 115.032 115.700 -0.109 0.000 2.611 169 S HA 0.714 5.184 4.470 -0.000 0.000 0.268 169 S C -1.202 173.314 174.600 -0.139 0.000 1.156 169 S CA -0.750 57.195 58.200 -0.425 0.000 0.817 169 S CB 1.868 64.945 63.200 -0.204 0.000 1.122 169 S HN 0.210 nan 8.310 nan 0.000 0.466 170 S N 0.091 115.691 115.700 -0.167 0.000 2.541 170 S HA 0.789 5.259 4.470 -0.000 0.000 0.271 170 S C -2.092 172.743 174.600 0.391 0.000 1.133 170 S CA -0.650 57.669 58.200 0.198 0.000 0.876 170 S CB 1.208 64.576 63.200 0.280 0.000 1.105 170 S HN 0.923 nan 8.310 nan 0.000 0.470 171 F N 2.912 123.085 119.950 0.372 0.000 2.540 171 F HA 0.562 5.089 4.527 0.000 0.000 0.317 171 F C -0.192 175.764 175.800 0.259 0.000 1.104 171 F CA -0.774 57.403 58.000 0.295 0.000 0.913 171 F CB 1.291 40.363 39.000 0.119 0.000 1.170 171 F HN 0.663 nan 8.300 nan 0.000 0.450 172 c N 8.417 126.793 118.600 -0.374 0.000 2.459 172 c HA 0.506 5.076 4.570 -0.000 0.000 0.358 172 c C -0.476 173.503 174.090 -0.185 0.000 1.162 172 c CA -0.483 55.511 56.329 -0.558 0.000 1.559 172 c CB -2.207 39.809 42.510 -0.822 0.000 2.132 172 c HN 0.602 nan 8.230 nan 0.000 0.536 173 L N 6.313 127.608 121.223 0.120 0.000 2.344 173 L HA 0.583 4.922 4.340 -0.000 0.000 0.272 173 L C 0.302 177.281 176.870 0.180 0.000 1.035 173 L CA -0.587 54.446 54.840 0.322 0.000 0.807 173 L CB 1.543 43.780 42.059 0.298 0.000 1.237 173 L HN 0.693 nan 8.230 nan 0.000 0.442 174 I N 0.452 121.148 120.570 0.210 0.000 2.441 174 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 174 I C -0.144 175.977 176.117 0.006 0.000 1.049 174 I CA 0.525 61.804 61.300 -0.035 0.000 1.381 174 I CB 1.039 38.943 38.000 -0.160 0.000 1.409 174 I HN 0.530 nan 8.210 nan 0.000 0.523 175 S N 5.547 121.227 115.700 -0.033 0.000 2.664 175 S HA 0.641 5.111 4.470 -0.000 0.000 0.262 175 S C 0.332 174.918 174.600 -0.023 0.000 1.229 175 S CA 0.255 58.450 58.200 -0.008 0.000 1.151 175 S CB 0.216 63.419 63.200 0.004 0.000 1.054 175 S HN 1.402 nan 8.310 nan 0.000 0.483 176 G N 3.861 112.651 108.800 -0.016 0.000 2.620 176 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.315 176 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.315 176 G C 1.010 175.889 174.900 -0.035 0.000 1.179 176 G CA 0.801 45.890 45.100 -0.017 0.000 0.971 176 G HN 1.715 nan 8.290 nan 0.000 0.544 177 S N 0.646 116.326 115.700 -0.034 0.000 2.710 177 S HA 0.579 5.049 4.470 -0.000 0.000 0.224 177 S C 0.686 175.248 174.600 -0.063 0.000 0.948 177 S CA 1.209 59.384 58.200 -0.041 0.000 0.949 177 S CB -0.516 62.668 63.200 -0.027 0.000 0.778 177 S HN 2.215 nan 8.310 nan 0.000 0.498 178 S N -0.188 115.461 115.700 -0.086 0.000 2.862 178 S HA 0.665 5.135 4.470 -0.000 0.000 0.300 178 S C -0.943 173.562 174.600 -0.159 0.000 1.240 178 S CA -0.312 57.817 58.200 -0.118 0.000 1.025 178 S CB 0.802 63.950 63.200 -0.088 0.000 1.340 178 S HN 1.105 nan 8.310 nan 0.000 0.544 179 V N -0.081 119.729 119.914 -0.172 0.000 2.656 179 V HA 0.952 5.072 4.120 -0.000 0.000 0.307 179 V C -1.255 174.727 176.094 -0.186 0.000 1.051 179 V CA -0.632 61.556 62.300 -0.187 0.000 0.893 179 V CB 0.715 32.393 31.823 -0.241 0.000 0.999 179 V HN 1.241 nan 8.190 nan 0.000 0.426 180 Q N 2.277 121.980 119.800 -0.160 0.000 2.501 180 Q HA 0.625 4.964 4.340 -0.000 0.000 0.288 180 Q C -1.572 174.338 176.000 -0.151 0.000 1.051 180 Q CA -0.814 54.890 55.803 -0.164 0.000 0.788 180 Q CB 1.696 30.423 28.738 -0.019 0.000 1.469 180 Q HN 0.758 nan 8.270 nan 0.000 0.416 181 W N 1.551 122.897 121.300 0.076 0.000 2.251 181 W HA 0.161 4.821 4.660 -0.001 0.000 0.327 181 W C 1.489 178.084 176.519 0.127 0.000 1.361 181 W CA 0.472 57.880 57.345 0.105 0.000 1.234 181 W CB 1.066 30.591 29.460 0.107 0.000 1.212 181 W HN 0.972 nan 8.180 nan 0.000 0.557 182 S N 0.740 116.702 115.700 0.436 0.000 2.399 182 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 182 S C -0.048 174.702 174.600 0.251 0.000 1.022 182 S CA 0.921 59.302 58.200 0.301 0.000 0.983 182 S CB -0.199 63.180 63.200 0.297 0.000 0.803 182 S HN 0.521 nan 8.310 nan 0.000 0.480 183 D N 1.810 122.389 120.400 0.298 0.000 2.738 183 D HA 0.544 5.184 4.640 -0.000 0.000 0.237 183 D C -2.822 173.595 176.300 0.195 0.000 1.123 183 D CA -1.610 52.524 54.000 0.223 0.000 0.856 183 D CB 1.985 42.925 40.800 0.234 0.000 1.552 183 D HN 0.139 nan 8.370 nan 0.000 0.480 184 P HA 0.173 nan 4.420 nan 0.000 0.276 184 P C -0.560 176.660 177.300 -0.134 0.000 1.252 184 P CA -0.736 62.370 63.100 0.011 0.000 0.802 184 P CB 0.693 32.400 31.700 0.011 0.000 1.035 185 L N 2.825 123.880 121.223 -0.281 0.000 2.514 185 L HA 0.164 4.504 4.340 -0.000 0.000 0.280 185 L C -1.460 175.194 176.870 -0.360 0.000 1.223 185 L CA -0.880 53.629 54.840 -0.551 0.000 0.864 185 L CB -1.383 40.417 42.059 -0.433 0.000 1.118 185 L HN 0.412 nan 8.230 nan 0.000 0.494 186 P HA 0.232 nan 4.420 nan 0.000 0.279 186 P C -1.115 176.106 177.300 -0.131 0.000 1.276 186 P CA -0.683 62.318 63.100 -0.165 0.000 0.801 186 P CB 1.002 32.644 31.700 -0.097 0.000 1.127 187 E N -0.681 119.509 120.200 -0.018 0.000 2.195 187 E HA 0.402 4.752 4.350 -0.000 0.000 0.271 187 E C -1.393 175.231 176.600 0.040 0.000 0.923 187 E CA -0.765 55.637 56.400 0.004 0.000 0.790 187 E CB 0.987 30.716 29.700 0.048 0.000 1.155 187 E HN 0.287 nan 8.360 nan 0.000 0.402 188 c N 4.882 123.486 118.600 0.006 0.000 2.239 188 c HA 0.469 5.039 4.570 -0.000 0.000 0.323 188 c C -0.279 173.910 174.090 0.165 0.000 1.205 188 c CA -0.671 55.679 56.329 0.035 0.000 1.584 188 c CB -0.710 41.736 42.510 -0.107 0.000 2.201 188 c HN 0.570 nan 8.230 nan 0.000 0.475 189 R N 2.239 122.888 120.500 0.249 0.000 2.346 189 R HA 0.287 4.627 4.340 -0.000 0.000 0.311 189 R C 0.110 176.487 176.300 0.129 0.000 0.983 189 R CA -0.363 55.878 56.100 0.236 0.000 0.880 189 R CB 1.340 31.767 30.300 0.212 0.000 1.100 189 R HN 0.739 nan 8.270 nan 0.000 0.453 190 E N 3.160 123.322 120.200 -0.063 0.000 2.558 190 E HA -0.051 4.298 4.350 -0.000 0.000 0.255 190 E C -0.374 175.775 176.600 -0.751 0.000 0.968 190 E CA 0.190 56.140 56.400 -0.749 0.000 0.939 190 E CB 0.487 29.786 29.700 -0.668 0.000 0.921 190 E HN 0.358 nan 8.360 nan 0.000 0.477 191 I N 4.980 125.150 120.570 -0.667 0.000 2.395 191 I HA 0.060 4.229 4.170 -0.000 0.000 0.289 191 I C -0.597 175.246 176.117 -0.456 0.000 1.023 191 I CA -0.234 60.800 61.300 -0.444 0.000 1.350 191 I CB 0.380 38.210 38.000 -0.283 0.000 1.409 191 I HN 0.434 nan 8.210 nan 0.000 0.507 192 Y N 4.573 124.802 120.300 -0.119 0.000 2.377 192 Y HA 0.350 4.900 4.550 -0.000 0.000 0.339 192 Y C 0.379 176.220 175.900 -0.099 0.000 1.011 192 Y CA -0.885 57.157 58.100 -0.097 0.000 1.093 192 Y CB 1.311 39.706 38.460 -0.107 0.000 1.201 192 Y HN 0.496 nan 8.280 nan 0.000 0.455 193 c N 5.387 124.006 118.600 0.031 0.000 2.580 193 c HA 0.338 4.908 4.570 -0.000 0.000 0.371 193 c C -1.637 172.492 174.090 0.064 0.000 1.308 193 c CA -0.975 55.242 56.329 -0.187 0.000 2.428 193 c CB -0.048 41.977 42.510 -0.808 0.000 2.529 193 c HN 0.593 nan 8.230 nan 0.000 0.657 194 P HA 0.203 nan 4.420 nan 0.000 0.271 194 P C -0.816 176.745 177.300 0.435 0.000 1.233 194 P CA 0.021 63.263 63.100 0.238 0.000 0.789 194 P CB 0.301 32.133 31.700 0.220 0.000 0.951 195 A N 3.121 126.124 122.820 0.304 0.000 2.540 195 A HA 0.260 4.580 4.320 -0.000 0.000 0.239 195 A C -1.742 175.969 177.584 0.212 0.000 1.061 195 A CA -0.774 51.429 52.037 0.277 0.000 0.758 195 A CB -1.439 17.656 19.000 0.158 0.000 0.991 195 A HN 0.437 nan 8.150 nan 0.000 0.502 196 P HA 0.205 nan 4.420 nan 0.000 0.269 196 P C -2.640 174.502 177.300 -0.263 0.000 1.209 196 P CA -0.985 61.797 63.100 -0.530 0.000 0.776 196 P CB -0.084 31.080 31.700 -0.894 0.000 0.876 197 P HA 0.141 nan 4.420 nan 0.000 0.275 197 P C -0.288 176.998 177.300 -0.024 0.000 1.227 197 P CA -0.017 63.020 63.100 -0.106 0.000 0.781 197 P CB 0.719 32.347 31.700 -0.119 0.000 0.906 198 Q N 1.676 121.465 119.800 -0.019 0.000 2.260 198 Q HA 0.516 4.856 4.340 -0.000 0.000 0.238 198 Q C 0.386 176.363 176.000 -0.039 0.000 0.948 198 Q CA -0.565 55.245 55.803 0.011 0.000 0.895 198 Q CB 1.469 30.198 28.738 -0.014 0.000 1.218 198 Q HN 0.541 nan 8.270 nan 0.000 0.470 199 I N -2.236 118.306 120.570 -0.047 0.000 2.689 199 I HA 0.435 4.605 4.170 -0.000 0.000 0.299 199 I C -0.715 175.326 176.117 -0.127 0.000 1.059 199 I CA -1.209 60.015 61.300 -0.127 0.000 1.055 199 I CB 1.989 39.855 38.000 -0.224 0.000 1.243 199 I HN 0.172 nan 8.210 nan 0.000 0.425 200 D N 4.555 124.867 120.400 -0.146 0.000 2.458 200 D HA 0.066 4.706 4.640 -0.000 0.000 0.243 200 D C 0.292 176.426 176.300 -0.277 0.000 1.146 200 D CA 0.753 54.650 54.000 -0.173 0.000 0.877 200 D CB 0.261 40.974 40.800 -0.145 0.000 1.176 200 D HN 0.698 nan 8.370 nan 0.000 0.461 201 N N 0.690 119.183 118.700 -0.345 0.000 2.741 201 N HA -0.152 4.587 4.740 -0.000 0.000 0.250 201 N C 0.213 175.462 175.510 -0.435 0.000 1.115 201 N CA 1.368 54.057 53.050 -0.602 0.000 0.724 201 N CB -1.053 36.635 38.487 -1.331 0.000 1.090 201 N HN 0.627 nan 8.380 nan 0.000 0.558 202 G N -0.567 108.097 108.800 -0.227 0.000 2.682 202 G HA2 0.771 4.731 3.960 -0.000 0.000 0.290 202 G HA3 0.771 4.731 3.960 -0.000 0.000 0.290 202 G C -0.566 174.309 174.900 -0.042 0.000 1.425 202 G CA -0.526 44.506 45.100 -0.113 0.000 0.807 202 G HN 0.267 nan 8.290 nan 0.000 0.482 203 I N -2.613 117.964 120.570 0.012 0.000 3.145 203 I HA 0.715 4.885 4.170 -0.000 0.000 0.313 203 I C -1.033 175.090 176.117 0.010 0.000 1.122 203 I CA -1.596 59.710 61.300 0.010 0.000 0.987 203 I CB 2.437 40.428 38.000 -0.016 0.000 1.236 203 I HN 0.344 nan 8.210 nan 0.000 0.453 204 I N 2.298 122.814 120.570 -0.090 0.000 2.315 204 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 204 I C -0.156 175.873 176.117 -0.146 0.000 1.006 204 I CA -0.369 60.773 61.300 -0.263 0.000 1.265 204 I CB 1.375 39.187 38.000 -0.314 0.000 1.387 204 I HN 0.586 nan 8.210 nan 0.000 0.475 205 Q N 5.403 125.121 119.800 -0.138 0.000 2.300 205 Q HA 0.202 4.542 4.340 -0.000 0.000 0.262 205 Q C 0.899 176.875 176.000 -0.040 0.000 1.109 205 Q CA 0.057 55.823 55.803 -0.061 0.000 0.905 205 Q CB 0.628 29.346 28.738 -0.034 0.000 1.280 205 Q HN 0.969 nan 8.270 nan 0.000 0.426 206 G N 2.894 111.680 108.800 -0.023 0.000 2.350 206 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.298 206 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.298 206 G C -0.015 174.895 174.900 0.018 0.000 1.037 206 G CA 0.462 45.559 45.100 -0.005 0.000 1.074 206 G HN 0.712 nan 8.290 nan 0.000 0.511 207 E N -0.567 119.644 120.200 0.018 0.000 2.459 207 E HA 0.314 4.664 4.350 -0.000 0.000 0.264 207 E C 1.007 177.653 176.600 0.077 0.000 1.055 207 E CA 0.136 56.593 56.400 0.094 0.000 0.957 207 E CB 0.390 30.118 29.700 0.048 0.000 0.952 207 E HN 0.580 nan 8.360 nan 0.000 0.448 208 R N 1.887 122.453 120.500 0.110 0.000 2.856 208 R HA 0.154 4.494 4.340 -0.000 0.000 0.258 208 R C 0.183 176.405 176.300 -0.130 0.000 1.066 208 R CA -0.512 55.484 56.100 -0.174 0.000 1.045 208 R CB 0.655 30.627 30.300 -0.548 0.000 1.178 208 R HN 0.569 nan 8.270 nan 0.000 0.499 209 D N -0.561 119.694 120.400 -0.242 0.000 2.213 209 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 209 D C -0.455 175.707 176.300 -0.231 0.000 0.961 209 D CA 1.206 55.046 54.000 -0.268 0.000 0.853 209 D CB 0.380 40.902 40.800 -0.464 0.000 0.967 209 D HN 0.432 nan 8.370 nan 0.000 0.496 210 H N -1.844 117.058 119.070 -0.280 0.000 2.806 210 H HA 0.366 4.922 4.556 0.000 0.000 0.367 210 H C -1.244 173.887 175.328 -0.328 0.000 1.136 210 H CA -0.951 54.906 56.048 -0.318 0.000 1.178 210 H CB 1.501 30.936 29.762 -0.545 0.000 1.718 210 H HN -0.116 nan 8.280 nan 0.000 0.540 211 Y N 0.563 121.013 120.300 0.250 0.000 2.373 211 Y HA 0.466 5.016 4.550 -0.000 0.000 0.336 211 Y C 0.532 176.585 175.900 0.255 0.000 0.979 211 Y CA -0.662 57.596 58.100 0.264 0.000 1.080 211 Y CB 2.166 40.834 38.460 0.347 0.000 1.190 211 Y HN 0.786 nan 8.280 nan 0.000 0.446 212 G N 0.751 109.736 108.800 0.309 0.000 2.753 212 G HA2 0.247 4.207 3.960 -0.000 0.000 0.285 212 G HA3 0.247 4.207 3.960 -0.000 0.000 0.285 212 G C -1.551 173.426 174.900 0.127 0.000 1.344 212 G CA -0.765 44.426 45.100 0.152 0.000 1.050 212 G HN 0.543 nan 8.290 nan 0.000 0.532 213 Y N 0.370 120.630 120.300 -0.067 0.000 2.811 213 Y HA 0.071 4.621 4.550 0.000 0.000 0.334 213 Y C 1.726 177.688 175.900 0.103 0.000 1.247 213 Y CA 1.027 59.123 58.100 -0.005 0.000 1.526 213 Y CB 0.270 38.700 38.460 -0.050 0.000 1.284 213 Y HN 0.753 nan 8.280 nan 0.000 0.586 214 R N 1.338 121.650 120.500 -0.312 0.000 4.000 214 R HA -0.275 4.065 4.340 -0.000 0.000 0.362 214 R C -0.491 175.782 176.300 -0.045 0.000 1.183 214 R CA 1.248 57.135 56.100 -0.355 0.000 1.011 214 R CB -1.389 28.468 30.300 -0.739 0.000 1.501 214 R HN 0.773 nan 8.270 nan 0.000 0.553 215 Q N 0.638 120.534 119.800 0.160 0.000 2.230 215 Q HA 0.409 4.749 4.340 -0.000 0.000 0.253 215 Q C 0.121 176.369 176.000 0.413 0.000 0.919 215 Q CA -0.149 55.810 55.803 0.260 0.000 0.908 215 Q CB 1.982 30.917 28.738 0.328 0.000 1.245 215 Q HN 0.247 nan 8.270 nan 0.000 0.437 216 S N 0.005 115.922 115.700 0.362 0.000 2.607 216 S HA 0.710 5.179 4.470 -0.000 0.000 0.303 216 S C -0.653 174.089 174.600 0.237 0.000 1.086 216 S CA -0.841 57.561 58.200 0.336 0.000 0.995 216 S CB 1.871 65.201 63.200 0.217 0.000 1.084 216 S HN 0.461 nan 8.310 nan 0.000 0.507 217 V N 0.851 120.778 119.914 0.022 0.000 2.483 217 V HA 0.723 4.843 4.120 -0.000 0.000 0.297 217 V C -0.767 175.160 176.094 -0.280 0.000 1.027 217 V CA -0.138 62.012 62.300 -0.250 0.000 0.855 217 V CB 1.305 32.695 31.823 -0.722 0.000 0.995 217 V HN 1.016 nan 8.190 nan 0.000 0.424 218 T N 7.035 121.450 114.554 -0.231 0.000 2.795 218 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 218 T C -0.899 173.638 174.700 -0.272 0.000 0.980 218 T CA 0.142 62.162 62.100 -0.133 0.000 1.012 218 T CB 0.859 69.721 68.868 -0.010 0.000 0.936 218 T HN 0.671 nan 8.240 nan 0.000 0.457 219 Y N 0.904 121.181 120.300 -0.038 0.000 2.453 219 Y HA 0.657 5.207 4.550 -0.000 0.000 0.326 219 Y C 0.369 176.235 175.900 -0.056 0.000 1.186 219 Y CA -0.947 57.107 58.100 -0.077 0.000 1.200 219 Y CB 1.481 39.863 38.460 -0.129 0.000 1.247 219 Y HN 0.759 nan 8.280 nan 0.000 0.482 220 A N 0.757 123.639 122.820 0.104 0.000 2.488 220 A HA 0.635 4.955 4.320 -0.000 0.000 0.298 220 A C -1.393 176.204 177.584 0.022 0.000 1.044 220 A CA -0.683 51.384 52.037 0.050 0.000 0.693 220 A CB 0.372 19.399 19.000 0.046 0.000 1.272 220 A HN 0.809 nan 8.150 nan 0.000 0.402 221 c N 1.669 120.274 118.600 0.009 0.000 2.459 221 c HA 0.450 5.020 4.570 -0.000 0.000 0.374 221 c C 0.714 174.837 174.090 0.054 0.000 1.241 221 c CA -0.630 55.705 56.329 0.009 0.000 2.352 221 c CB 0.293 42.830 42.510 0.044 0.000 2.490 221 c HN 0.894 nan 8.230 nan 0.000 0.583 222 N N 1.661 120.387 118.700 0.043 0.000 2.482 222 N HA 0.093 4.833 4.740 -0.000 0.000 0.260 222 N C -0.007 175.661 175.510 0.262 0.000 1.236 222 N CA -0.033 53.087 53.050 0.116 0.000 0.938 222 N CB 0.381 38.900 38.487 0.053 0.000 1.128 222 N HN 0.567 nan 8.380 nan 0.000 0.448 223 K N 0.641 121.147 120.400 0.178 0.000 2.491 223 K HA 0.013 4.333 4.320 -0.000 0.000 0.279 223 K C 0.652 177.333 176.600 0.134 0.000 1.026 223 K CA 1.011 57.376 56.287 0.129 0.000 1.070 223 K CB -0.312 32.234 32.500 0.076 0.000 0.887 223 K HN 0.783 nan 8.250 nan 0.000 0.481 224 G N 3.516 112.327 108.800 0.018 0.000 2.159 224 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.227 224 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.227 224 G C -0.469 174.134 174.900 -0.496 0.000 0.986 224 G CA -0.205 44.768 45.100 -0.212 0.000 0.651 224 G HN 0.514 nan 8.290 nan 0.000 0.523 225 F N 0.648 120.592 119.950 -0.009 0.000 2.563 225 F HA 0.736 5.263 4.527 -0.000 0.000 0.316 225 F C 0.689 176.479 175.800 -0.017 0.000 1.076 225 F CA -0.482 57.508 58.000 -0.016 0.000 0.921 225 F CB 2.211 41.197 39.000 -0.023 0.000 1.209 225 F HN 0.003 nan 8.300 nan 0.000 0.462 229 G N 5.293 114.077 108.800 -0.027 0.000 2.384 229 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.668 229 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.668 229 G C -0.880 174.034 174.900 0.022 0.000 1.280 229 G CA -1.016 44.071 45.100 -0.022 0.000 0.992 229 G HN 0.473 nan 8.290 nan 0.000 0.512 230 E N -0.238 119.984 120.200 0.037 0.000 2.414 230 E HA 0.167 4.517 4.350 -0.000 0.000 0.263 230 E C 0.982 177.657 176.600 0.126 0.000 1.000 230 E CA 0.060 56.527 56.400 0.112 0.000 0.914 230 E CB 0.715 30.470 29.700 0.092 0.000 0.948 230 E HN 0.552 nan 8.360 nan 0.000 0.444 231 H N 0.547 119.651 119.070 0.057 0.000 2.428 231 H HA -0.045 4.511 4.556 -0.000 0.000 0.296 231 H C 0.837 176.273 175.328 0.180 0.000 1.062 231 H CA 1.226 57.331 56.048 0.096 0.000 1.350 231 H CB 0.347 30.152 29.762 0.071 0.000 1.403 231 H HN 0.422 nan 8.280 nan 0.000 0.533 232 S N -0.039 115.822 115.700 0.269 0.000 2.599 232 S HA 0.616 5.086 4.470 -0.000 0.000 0.287 232 S C -0.416 174.310 174.600 0.210 0.000 1.105 232 S CA -0.968 57.365 58.200 0.223 0.000 0.899 232 S CB 2.066 65.354 63.200 0.148 0.000 1.100 232 S HN 0.288 nan 8.310 nan 0.000 0.482 233 I N -0.785 119.904 120.570 0.198 0.000 3.042 233 I HA 0.851 5.021 4.170 -0.000 0.000 0.310 233 I C -1.307 175.042 176.117 0.387 0.000 1.117 233 I CA -1.506 59.940 61.300 0.243 0.000 1.003 233 I CB 2.012 40.118 38.000 0.177 0.000 1.228 233 I HN 0.936 nan 8.210 nan 0.000 0.443 234 Y N 2.529 123.042 120.300 0.355 0.000 2.545 234 Y HA 0.635 5.185 4.550 -0.000 0.000 0.348 234 Y C -0.844 175.195 175.900 0.232 0.000 1.002 234 Y CA -1.353 56.949 58.100 0.336 0.000 1.039 234 Y CB 1.441 39.979 38.460 0.130 0.000 1.271 234 Y HN 0.911 nan 8.280 nan 0.000 0.467 235 c N 5.395 123.989 118.600 -0.010 0.000 2.520 235 c HA 0.507 5.076 4.570 -0.000 0.000 0.369 235 c C 0.749 174.639 174.090 -0.333 0.000 1.244 235 c CA 0.516 56.520 56.329 -0.541 0.000 1.677 235 c CB -1.948 40.268 42.510 -0.489 0.000 2.324 235 c HN 0.941 nan 8.230 nan 0.000 0.557 236 T N 3.070 117.324 114.554 -0.500 0.000 2.897 236 T HA 0.630 4.980 4.350 -0.000 0.000 0.278 236 T C -0.518 174.166 174.700 -0.027 0.000 0.981 236 T CA -0.681 61.312 62.100 -0.180 0.000 0.973 236 T CB 1.400 70.096 68.868 -0.287 0.000 1.092 236 T HN 0.451 nan 8.240 nan 0.000 0.543 237 V N 2.845 122.798 119.914 0.065 0.000 2.325 237 V HA 0.379 4.499 4.120 -0.000 0.000 0.280 237 V C -0.206 175.845 176.094 -0.072 0.000 1.016 237 V CA -0.955 61.307 62.300 -0.063 0.000 0.818 237 V CB 0.888 32.603 31.823 -0.181 0.000 1.019 237 V HN 0.915 nan 8.190 nan 0.000 0.434 238 N N 4.758 123.411 118.700 -0.077 0.000 2.602 238 N HA 0.168 4.907 4.740 -0.000 0.000 0.238 238 N C 0.053 175.524 175.510 -0.065 0.000 1.084 238 N CA -0.197 52.816 53.050 -0.060 0.000 0.952 238 N CB 0.338 38.796 38.487 -0.048 0.000 1.244 238 N HN 0.536 nan 8.380 nan 0.000 0.512 239 N N 1.637 120.295 118.700 -0.070 0.000 2.223 239 N HA -0.144 4.596 4.740 -0.000 0.000 0.271 239 N C -0.428 175.039 175.510 -0.073 0.000 1.315 239 N CA 0.723 53.724 53.050 -0.081 0.000 0.835 239 N CB 0.407 38.844 38.487 -0.083 0.000 1.066 239 N HN 0.417 nan 8.380 nan 0.000 0.486 240 D N 1.787 122.136 120.400 -0.087 0.000 3.139 240 D HA 0.146 4.785 4.640 -0.000 0.000 0.268 240 D C -0.240 175.999 176.300 -0.101 0.000 1.322 240 D CA -0.053 53.879 54.000 -0.113 0.000 0.940 240 D CB -0.013 40.699 40.800 -0.146 0.000 1.050 240 D HN 0.467 nan 8.370 nan 0.000 0.503 241 E N -0.863 119.285 120.200 -0.088 0.000 2.227 241 E HA 0.659 5.009 4.350 -0.000 0.000 0.268 241 E C 0.011 176.550 176.600 -0.101 0.000 0.907 241 E CA -1.046 55.309 56.400 -0.076 0.000 0.786 241 E CB 1.467 31.136 29.700 -0.052 0.000 1.191 241 E HN 0.236 nan 8.360 nan 0.000 0.411 242 G N 2.163 110.898 108.800 -0.108 0.000 2.390 242 G HA2 0.316 4.276 3.960 -0.000 0.000 0.270 242 G HA3 0.316 4.276 3.960 -0.000 0.000 0.270 242 G C -0.808 173.962 174.900 -0.216 0.000 1.211 242 G CA -0.023 44.974 45.100 -0.170 0.000 0.842 242 G HN 0.479 nan 8.290 nan 0.000 0.519 243 E N 1.479 121.493 120.200 -0.310 0.000 2.352 243 E HA 0.229 4.579 4.350 -0.000 0.000 0.280 243 E C -1.231 175.107 176.600 -0.436 0.000 0.930 243 E CA -0.913 55.316 56.400 -0.286 0.000 0.765 243 E CB 1.721 31.341 29.700 -0.134 0.000 1.219 243 E HN 0.496 nan 8.360 nan 0.000 0.434 244 W N 2.203 123.450 121.300 -0.087 0.000 2.170 244 W HA 0.063 4.724 4.660 0.000 0.000 0.336 244 W C 1.859 178.275 176.519 -0.171 0.000 1.283 244 W CA 0.153 57.419 57.345 -0.132 0.000 1.224 244 W CB 1.137 30.550 29.460 -0.077 0.000 1.132 244 W HN 0.646 nan 8.180 nan 0.000 0.571 245 S N 1.420 117.116 115.700 -0.006 0.000 2.419 245 S HA 0.166 4.636 4.470 -0.000 0.000 0.235 245 S C 0.785 175.402 174.600 0.028 0.000 1.019 245 S CA 0.736 58.876 58.200 -0.100 0.000 0.982 245 S CB -0.333 62.777 63.200 -0.149 0.000 0.789 245 S HN 0.769 nan 8.310 nan 0.000 0.490 246 G N 0.678 109.532 108.800 0.089 0.000 2.349 246 G HA2 0.493 4.453 3.960 -0.000 0.000 0.294 246 G HA3 0.493 4.453 3.960 -0.000 0.000 0.294 246 G C -3.435 171.491 174.900 0.043 0.000 1.380 246 G CA -0.850 44.286 45.100 0.059 0.000 0.811 246 G HN 0.119 nan 8.290 nan 0.000 0.519 247 P HA 0.316 nan 4.420 nan 0.000 0.269 247 P C -2.496 174.725 177.300 -0.130 0.000 1.215 247 P CA -0.757 62.307 63.100 -0.060 0.000 0.780 247 P CB 0.542 32.206 31.700 -0.060 0.000 0.898 248 P HA 0.255 nan 4.420 nan 0.000 0.274 248 P C -2.307 174.723 177.300 -0.451 0.000 1.237 248 P CA -1.590 61.190 63.100 -0.533 0.000 0.793 248 P CB -0.757 30.465 31.700 -0.796 0.000 0.977 249 P HA 0.112 nan 4.420 nan 0.000 0.274 249 P C -0.439 176.677 177.300 -0.308 0.000 1.260 249 P CA 0.115 63.023 63.100 -0.320 0.000 0.793 249 P CB 0.794 32.308 31.700 -0.310 0.000 1.048 250 E N -0.769 119.311 120.200 -0.200 0.000 2.299 250 E HA 0.426 4.776 4.350 -0.000 0.000 0.265 250 E C -1.498 175.030 176.600 -0.119 0.000 0.911 250 E CA -0.838 55.466 56.400 -0.159 0.000 0.789 250 E CB 1.403 31.040 29.700 -0.106 0.000 1.246 250 E HN 0.342 nan 8.360 nan 0.000 0.427 251 c N 3.021 121.560 118.600 -0.102 0.000 2.281 251 c HA 0.495 5.065 4.570 -0.000 0.000 0.323 251 c C -0.041 174.110 174.090 0.101 0.000 1.270 251 c CA -0.673 55.639 56.329 -0.030 0.000 1.559 251 c CB -0.072 42.358 42.510 -0.135 0.000 2.239 251 c HN 0.641 nan 8.230 nan 0.000 0.488 252 R N 2.099 122.703 120.500 0.173 0.000 2.294 252 R HA 0.528 4.868 4.340 -0.000 0.000 0.319 252 R C 0.324 176.777 176.300 0.256 0.000 0.984 252 R CA -0.082 56.130 56.100 0.187 0.000 0.861 252 R CB 0.951 31.296 30.300 0.074 0.000 1.104 252 R HN 0.960 nan 8.270 nan 0.000 0.451 253 G N 3.440 112.386 108.800 0.244 0.000 2.406 253 G HA2 0.311 4.271 3.960 -0.000 0.000 0.251 253 G HA3 0.311 4.271 3.960 -0.000 0.000 0.251 253 G C -0.084 174.692 174.900 -0.207 0.000 1.271 253 G CA -0.525 44.445 45.100 -0.216 0.000 0.859 253 G HN 0.774 nan 8.290 nan 0.000 0.540 254 C N 0.000 119.108 119.300 -0.321 0.000 2.653 254 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 254 C CA 0.000 58.909 59.018 -0.181 0.000 1.963 254 C CB 0.000 27.653 27.740 -0.145 0.000 2.134 254 C HN 0.000 nan 8.230 nan 0.000 0.568