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 1kuf_1_A DATA FIRST_RESID 3 DATA SEQUENCE QRFPQRYIEL AIVVDHGMYT KYSSNFKKIR KRVHQMVSNI NEMCRPLNIA DATA SEQUENCE ITLALLDVWS EKDFITVQAD APTTAGLFGD WRERVLLKKK NHDHAQLLTD DATA SEQUENCE TNFARNTIGW AYVGRMcDEK YSVAVVKDHS SKVFMVAVTM THELGHNLGM DATA SEQUENCE EHDDKDKcKC DTCIMSAVIS DKQSKLFSDc SKDYYQTFLT NDNPQcILNA DATA SEQUENCE P 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.966 176.000 -0.057 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 3 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 4 R N 0.925 121.354 120.500 -0.119 0.000 2.115 4 R HA 0.096 4.448 4.340 0.020 0.000 0.226 4 R C -0.236 175.732 176.300 -0.552 0.000 1.100 4 R CA 1.212 57.088 56.100 -0.374 0.000 0.980 4 R CB 0.371 30.351 30.300 -0.534 0.000 0.875 4 R HN 0.345 nan 8.270 nan 0.000 0.445 5 F N 1.223 121.191 119.950 0.031 0.000 2.522 5 F HA 0.489 5.028 4.527 0.020 0.000 0.324 5 F C -1.884 173.926 175.800 0.017 0.000 1.077 5 F CA -2.987 55.035 58.000 0.036 0.000 0.944 5 F CB 1.591 40.669 39.000 0.131 0.000 1.175 5 F HN -0.038 nan 8.300 nan 0.000 0.468 6 P HA 0.029 nan 4.420 nan 0.000 0.274 6 P C -1.175 176.172 177.300 0.079 0.000 1.237 6 P CA -0.472 62.685 63.100 0.095 0.000 0.793 6 P CB 0.959 32.697 31.700 0.063 0.000 0.977 7 Q N 1.963 121.768 119.800 0.008 0.000 2.300 7 Q HA 0.101 4.453 4.340 0.020 0.000 0.280 7 Q C -0.380 175.503 176.000 -0.195 0.000 1.033 7 Q CA 0.849 56.581 55.803 -0.118 0.000 0.903 7 Q CB 0.257 28.908 28.738 -0.145 0.000 1.195 7 Q HN 0.258 nan 8.270 nan 0.000 0.386 8 R N 2.844 123.143 120.500 -0.335 0.000 2.855 8 R HA 0.505 4.857 4.340 0.020 0.000 0.266 8 R C -1.320 174.662 176.300 -0.529 0.000 1.034 8 R CA -0.766 55.180 56.100 -0.257 0.000 0.944 8 R CB 1.357 31.673 30.300 0.028 0.000 1.219 8 R HN 0.715 nan 8.270 nan 0.000 0.474 9 Y N 0.127 120.466 120.300 0.065 0.000 2.457 9 Y HA 0.567 5.129 4.550 0.020 0.000 0.343 9 Y C 0.012 175.944 175.900 0.053 0.000 0.994 9 Y CA -0.661 57.469 58.100 0.051 0.000 1.031 9 Y CB 2.035 40.524 38.460 0.048 0.000 1.246 9 Y HN 0.296 nan 8.280 nan 0.000 0.449 10 I N 2.868 123.547 120.570 0.181 0.000 2.439 10 I HA 0.320 4.502 4.170 0.020 0.000 0.285 10 I C -0.943 175.259 176.117 0.142 0.000 1.021 10 I CA -0.802 60.581 61.300 0.140 0.000 1.091 10 I CB 1.774 39.814 38.000 0.068 0.000 1.242 10 I HN 0.540 nan 8.210 nan 0.000 0.439 11 E N 6.681 126.975 120.200 0.156 0.000 2.044 11 E HA 0.425 4.788 4.350 0.020 0.000 0.282 11 E C -0.855 175.857 176.600 0.186 0.000 1.031 11 E CA -0.150 56.338 56.400 0.147 0.000 0.824 11 E CB 0.843 30.627 29.700 0.140 0.000 1.076 11 E HN 0.410 nan 8.360 nan 0.000 0.395 12 L N 1.964 123.273 121.223 0.143 0.000 2.334 12 L HA 0.654 5.006 4.340 0.020 0.000 0.277 12 L C 0.161 177.065 176.870 0.058 0.000 1.075 12 L CA -0.955 53.976 54.840 0.152 0.000 0.804 12 L CB 1.308 43.438 42.059 0.118 0.000 1.174 12 L HN 0.461 nan 8.230 nan 0.000 0.438 13 A N 4.332 127.145 122.820 -0.012 0.000 2.318 13 A HA 0.763 5.095 4.320 0.020 0.000 0.324 13 A C -0.746 176.832 177.584 -0.010 0.000 1.170 13 A CA -0.494 51.436 52.037 -0.178 0.000 0.810 13 A CB 0.900 19.484 19.000 -0.694 0.000 1.198 13 A HN 0.462 nan 8.150 nan 0.000 0.484 14 I N 3.006 123.576 120.570 -0.000 0.000 2.406 14 I HA 0.394 4.576 4.170 0.020 0.000 0.290 14 I C -0.540 175.576 176.117 -0.001 0.000 0.999 14 I CA -0.620 60.685 61.300 0.008 0.000 1.124 14 I CB 1.447 39.434 38.000 -0.022 0.000 1.289 14 I HN 0.296 nan 8.210 nan 0.000 0.441 15 V N 6.936 126.819 119.914 -0.050 0.000 2.448 15 V HA 0.432 4.564 4.120 0.020 0.000 0.295 15 V C 0.005 175.873 176.094 -0.377 0.000 1.025 15 V CA -0.769 61.415 62.300 -0.194 0.000 0.859 15 V CB 2.345 34.060 31.823 -0.179 0.000 0.988 15 V HN 0.409 nan 8.190 nan 0.000 0.431 16 V N 5.117 124.821 119.914 -0.350 0.000 2.370 16 V HA 0.333 4.465 4.120 0.020 0.000 0.279 16 V C 0.049 175.929 176.094 -0.357 0.000 1.029 16 V CA -0.676 61.464 62.300 -0.266 0.000 0.870 16 V CB 1.659 33.426 31.823 -0.093 0.000 0.984 16 V HN 1.060 nan 8.190 nan 0.000 0.451 17 D N 2.726 122.937 120.400 -0.316 0.000 2.414 17 D HA 0.006 4.658 4.640 0.020 0.000 0.251 17 D C 1.073 177.466 176.300 0.156 0.000 1.252 17 D CA -0.138 53.784 54.000 -0.130 0.000 0.999 17 D CB 0.515 41.264 40.800 -0.085 0.000 1.093 17 D HN 0.510 nan 8.370 nan 0.000 0.515 18 H N -0.987 118.202 119.070 0.198 0.000 2.428 18 H HA 0.100 4.668 4.556 0.020 0.000 0.296 18 H C 2.041 177.471 175.328 0.171 0.000 1.062 18 H CA 2.169 58.323 56.048 0.178 0.000 1.350 18 H CB -0.356 29.461 29.762 0.091 0.000 1.403 18 H HN 0.532 nan 8.280 nan 0.000 0.533 19 G N 0.042 108.878 108.800 0.060 0.000 2.418 19 G HA2 -0.289 3.684 3.960 0.020 0.000 0.217 19 G HA3 -0.289 3.684 3.960 0.020 0.000 0.217 19 G C 1.808 176.687 174.900 -0.034 0.000 1.158 19 G CA 0.771 45.858 45.100 -0.022 0.000 0.771 19 G HN 0.482 nan 8.290 nan 0.000 0.545 20 M N -0.941 118.669 119.600 0.017 0.000 2.175 20 M HA 0.024 4.516 4.480 0.020 0.000 0.264 20 M C 2.330 178.728 176.300 0.164 0.000 1.063 20 M CA 1.288 56.639 55.300 0.085 0.000 1.119 20 M CB -0.195 32.452 32.600 0.078 0.000 1.377 20 M HN 0.307 nan 8.290 nan 0.000 0.415 21 Y N 0.836 121.126 120.300 -0.017 0.000 2.128 21 Y HA -0.251 4.310 4.550 0.020 0.000 0.284 21 Y C 2.070 177.930 175.900 -0.067 0.000 1.154 21 Y CA 2.508 60.601 58.100 -0.011 0.000 1.149 21 Y CB -0.843 37.600 38.460 -0.028 0.000 0.976 21 Y HN 0.226 nan 8.280 nan 0.000 0.505 22 T N 0.752 115.205 114.554 -0.168 0.000 2.746 22 T HA -0.213 4.149 4.350 0.020 0.000 0.267 22 T C 1.869 176.438 174.700 -0.217 0.000 1.039 22 T CA 1.710 63.662 62.100 -0.247 0.000 1.142 22 T CB -0.318 68.428 68.868 -0.205 0.000 0.866 22 T HN 0.342 nan 8.240 nan 0.000 0.444 23 K N 0.296 120.582 120.400 -0.190 0.000 2.103 23 K HA -0.134 4.198 4.320 0.020 0.000 0.207 23 K C 0.561 176.870 176.600 -0.484 0.000 1.048 23 K CA 1.364 57.463 56.287 -0.314 0.000 0.930 23 K CB -0.183 32.116 32.500 -0.336 0.000 0.716 23 K HN 0.373 nan 8.250 nan 0.000 0.444 24 Y N 1.268 121.473 120.300 -0.158 0.000 2.882 24 Y HA 0.165 4.727 4.550 0.020 0.000 0.361 24 Y C 0.225 176.005 175.900 -0.201 0.000 1.058 24 Y CA -0.071 57.937 58.100 -0.154 0.000 1.575 24 Y CB 0.133 38.516 38.460 -0.130 0.000 1.383 24 Y HN 0.047 nan 8.280 nan 0.000 0.515 25 S N -0.855 114.739 115.700 -0.176 0.000 3.521 25 S HA -0.293 4.189 4.470 0.020 0.000 0.328 25 S C 0.885 175.324 174.600 -0.269 0.000 1.165 25 S CA 0.857 58.951 58.200 -0.177 0.000 0.941 25 S CB -1.847 61.292 63.200 -0.102 0.000 0.951 25 S HN 0.699 nan 8.310 nan 0.000 0.539 26 S N -0.638 114.733 115.700 -0.549 0.000 3.533 26 S HA -0.278 4.204 4.470 0.020 0.000 0.347 26 S C 0.002 174.315 174.600 -0.479 0.000 1.101 26 S CA 1.237 58.779 58.200 -1.096 0.000 1.009 26 S CB -1.465 61.374 63.200 -0.601 0.000 0.916 26 S HN 0.952 nan 8.310 nan 0.000 0.496 27 N N -0.355 118.207 118.700 -0.229 0.000 2.589 27 N HA 0.449 5.201 4.740 0.020 0.000 0.232 27 N C 0.792 176.359 175.510 0.095 0.000 1.015 27 N CA -0.588 52.459 53.050 -0.004 0.000 0.931 27 N CB 0.143 38.625 38.487 -0.008 0.000 1.150 27 N HN 0.194 nan 8.380 nan 0.000 0.512 28 F N 4.455 124.471 119.950 0.110 0.000 2.095 28 F HA -0.182 4.357 4.527 0.020 0.000 0.298 28 F C 2.291 178.128 175.800 0.062 0.000 1.104 28 F CA 1.506 59.592 58.000 0.143 0.000 1.232 28 F CB 0.106 39.205 39.000 0.164 0.000 0.987 28 F HN 0.424 nan 8.300 nan 0.000 0.475 29 K N 1.224 121.682 120.400 0.097 0.000 2.032 29 K HA -0.260 4.073 4.320 0.020 0.000 0.209 29 K C 2.247 178.762 176.600 -0.142 0.000 1.048 29 K CA 1.881 58.150 56.287 -0.029 0.000 0.927 29 K CB -0.605 31.931 32.500 0.059 0.000 0.712 29 K HN 0.367 nan 8.250 nan 0.000 0.441 30 K N 0.466 120.811 120.400 -0.091 0.000 2.057 30 K HA -0.101 4.232 4.320 0.020 0.000 0.207 30 K C 2.266 178.741 176.600 -0.208 0.000 1.049 30 K CA 1.336 57.561 56.287 -0.103 0.000 0.931 30 K CB -0.133 32.351 32.500 -0.026 0.000 0.714 30 K HN 0.095 nan 8.250 nan 0.000 0.440 31 I N 0.552 120.972 120.570 -0.250 0.000 2.179 31 I HA -0.263 3.919 4.170 0.020 0.000 0.242 31 I C 2.782 178.688 176.117 -0.353 0.000 1.088 31 I CA 1.137 62.235 61.300 -0.336 0.000 1.357 31 I CB -0.279 37.588 38.000 -0.223 0.000 1.051 31 I HN 0.237 nan 8.210 nan 0.000 0.409 32 R N 1.463 121.681 120.500 -0.470 0.000 2.081 32 R HA -0.229 4.123 4.340 0.020 0.000 0.235 32 R C 2.376 178.558 176.300 -0.197 0.000 1.131 32 R CA 1.712 57.582 56.100 -0.383 0.000 0.960 32 R CB -0.157 29.808 30.300 -0.560 0.000 0.856 32 R HN 0.222 nan 8.270 nan 0.000 0.436 33 K N 0.443 120.710 120.400 -0.223 0.000 2.057 33 K HA -0.218 4.115 4.320 0.020 0.000 0.207 33 K C 2.250 178.793 176.600 -0.094 0.000 1.049 33 K CA 1.622 57.818 56.287 -0.153 0.000 0.931 33 K CB -0.156 32.265 32.500 -0.132 0.000 0.714 33 K HN 0.109 nan 8.250 nan 0.000 0.440 34 R N 0.391 120.794 120.500 -0.162 0.000 2.081 34 R HA -0.098 4.254 4.340 0.020 0.000 0.235 34 R C 2.106 178.334 176.300 -0.120 0.000 1.131 34 R CA 1.418 57.413 56.100 -0.174 0.000 0.960 34 R CB -0.166 29.926 30.300 -0.346 0.000 0.856 34 R HN 0.072 nan 8.270 nan 0.000 0.436 35 V N 0.627 120.473 119.914 -0.113 0.000 2.343 35 V HA -0.261 3.871 4.120 0.020 0.000 0.247 35 V C 2.210 178.301 176.094 -0.005 0.000 1.051 35 V CA 1.933 64.193 62.300 -0.066 0.000 1.036 35 V CB -0.728 31.058 31.823 -0.063 0.000 0.654 35 V HN 0.484 nan 8.190 nan 0.000 0.451 36 H N -0.485 118.532 119.070 -0.088 0.000 2.352 36 H HA -0.221 4.347 4.556 0.021 0.000 0.299 36 H C 2.457 177.761 175.328 -0.039 0.000 1.097 36 H CA 2.070 58.087 56.048 -0.051 0.000 1.311 36 H CB 0.152 29.887 29.762 -0.045 0.000 1.377 36 H HN 0.483 nan 8.280 nan 0.000 0.504 37 Q N 0.513 120.355 119.800 0.070 0.000 2.167 37 Q HA -0.135 4.217 4.340 0.020 0.000 0.202 37 Q C 2.263 178.267 176.000 0.007 0.000 0.970 37 Q CA 0.980 56.801 55.803 0.030 0.000 0.855 37 Q CB 0.144 28.887 28.738 0.009 0.000 0.911 37 Q HN 0.442 nan 8.270 nan 0.000 0.438 38 M N -0.752 118.836 119.600 -0.022 0.000 2.086 38 M HA -0.176 4.316 4.480 0.020 0.000 0.261 38 M C 2.147 178.427 176.300 -0.032 0.000 1.067 38 M CA 1.187 56.463 55.300 -0.039 0.000 1.116 38 M CB -0.130 32.432 32.600 -0.063 0.000 1.348 38 M HN 0.072 nan 8.290 nan 0.000 0.407 39 V N -0.361 119.527 119.914 -0.044 0.000 2.407 39 V HA -0.239 3.893 4.120 0.020 0.000 0.248 39 V C 2.324 178.406 176.094 -0.021 0.000 1.055 39 V CA 1.990 64.262 62.300 -0.048 0.000 1.049 39 V CB -0.712 31.048 31.823 -0.104 0.000 0.662 39 V HN 0.434 nan 8.190 nan 0.000 0.455 40 S N 0.217 115.914 115.700 -0.005 0.000 2.382 40 S HA -0.170 4.312 4.470 0.020 0.000 0.228 40 S C 1.878 176.496 174.600 0.031 0.000 1.027 40 S CA 1.263 59.474 58.200 0.018 0.000 0.991 40 S CB -0.398 62.822 63.200 0.034 0.000 0.823 40 S HN 0.627 nan 8.310 nan 0.000 0.469 41 N N 1.307 120.028 118.700 0.036 0.000 2.171 41 N HA 0.075 4.827 4.740 0.020 0.000 0.184 41 N C 1.705 177.231 175.510 0.027 0.000 1.021 41 N CA 0.911 53.999 53.050 0.062 0.000 0.854 41 N CB -0.264 38.276 38.487 0.088 0.000 0.994 41 N HN 0.376 nan 8.380 nan 0.000 0.426 42 I N 1.305 121.872 120.570 -0.006 0.000 2.226 42 I HA -0.274 3.909 4.170 0.020 0.000 0.245 42 I C 2.171 178.296 176.117 0.013 0.000 1.100 42 I CA 0.988 62.281 61.300 -0.012 0.000 1.374 42 I CB -0.332 37.659 38.000 -0.015 0.000 1.057 42 I HN 0.109 nan 8.210 nan 0.000 0.413 43 N N 0.979 119.688 118.700 0.016 0.000 2.069 43 N HA -0.282 4.470 4.740 0.020 0.000 0.191 43 N C 1.789 177.320 175.510 0.035 0.000 1.031 43 N CA 1.734 54.797 53.050 0.023 0.000 0.852 43 N CB -0.069 38.431 38.487 0.022 0.000 1.018 43 N HN 0.252 nan 8.380 nan 0.000 0.423 44 E N 0.218 120.443 120.200 0.042 0.000 2.077 44 E HA -0.125 4.237 4.350 0.020 0.000 0.193 44 E C 1.877 178.514 176.600 0.063 0.000 0.989 44 E CA 1.474 57.905 56.400 0.052 0.000 0.800 44 E CB -0.289 29.447 29.700 0.060 0.000 0.746 44 E HN 0.495 nan 8.360 nan 0.000 0.452 45 M N -0.765 118.870 119.600 0.058 0.000 2.296 45 M HA -0.088 4.405 4.480 0.020 0.000 0.265 45 M C 1.670 178.065 176.300 0.158 0.000 1.064 45 M CA 0.751 56.080 55.300 0.048 0.000 1.109 45 M CB 0.070 32.633 32.600 -0.061 0.000 1.396 45 M HN 0.219 nan 8.290 nan 0.000 0.430 46 C N -0.619 118.758 119.300 0.129 0.000 2.697 46 C HA 0.104 4.577 4.460 0.020 0.000 0.267 46 C C 2.423 177.440 174.990 0.046 0.000 1.278 46 C CA -0.199 58.884 59.018 0.108 0.000 1.708 46 C CB -1.173 26.572 27.740 0.008 0.000 1.860 46 C HN 0.465 nan 8.230 nan 0.000 0.589 47 R N 1.859 122.398 120.500 0.065 0.000 2.096 47 R HA -0.136 4.217 4.340 0.020 0.000 0.240 47 R C -0.641 175.703 176.300 0.073 0.000 1.139 47 R CA 1.665 57.797 56.100 0.054 0.000 0.952 47 R CB -1.409 28.925 30.300 0.056 0.000 0.854 47 R HN 0.385 nan 8.270 nan 0.000 0.436 48 P HA -0.063 nan 4.420 nan 0.000 0.230 48 P C 0.654 178.061 177.300 0.178 0.000 1.158 48 P CA 1.033 64.219 63.100 0.142 0.000 0.769 48 P CB 0.098 31.899 31.700 0.168 0.000 0.807 49 L N -2.304 118.947 121.223 0.046 0.000 2.607 49 L HA 0.197 4.549 4.340 0.020 0.000 0.228 49 L C 0.417 177.302 176.870 0.025 0.000 1.123 49 L CA -0.045 54.731 54.840 -0.107 0.000 0.890 49 L CB -0.667 41.024 42.059 -0.612 0.000 1.103 49 L HN -0.015 nan 8.230 nan 0.000 0.468 50 N N 1.410 120.145 118.700 0.058 0.000 2.740 50 N HA -0.205 4.547 4.740 0.020 0.000 0.248 50 N C -0.636 174.841 175.510 -0.054 0.000 1.062 50 N CA 0.585 53.657 53.050 0.036 0.000 0.704 50 N CB -1.186 37.367 38.487 0.109 0.000 0.968 50 N HN 0.328 nan 8.380 nan 0.000 0.547 51 I N 0.176 120.688 120.570 -0.097 0.000 2.362 51 I HA 0.479 4.661 4.170 0.020 0.000 0.289 51 I C 0.649 176.712 176.117 -0.091 0.000 0.994 51 I CA -0.943 60.278 61.300 -0.132 0.000 1.158 51 I CB 1.721 39.621 38.000 -0.167 0.000 1.315 51 I HN 0.218 nan 8.210 nan 0.000 0.451 52 A N 8.159 130.914 122.820 -0.109 0.000 2.302 52 A HA 0.590 4.922 4.320 0.020 0.000 0.295 52 A C -0.242 177.378 177.584 0.061 0.000 1.235 52 A CA -0.353 51.683 52.037 -0.002 0.000 0.876 52 A CB 0.082 19.116 19.000 0.056 0.000 1.133 52 A HN 0.549 nan 8.150 nan 0.000 0.533 53 I N 3.561 124.158 120.570 0.045 0.000 2.331 53 I HA 0.379 4.562 4.170 0.020 0.000 0.292 53 I C 0.619 176.766 176.117 0.051 0.000 0.998 53 I CA 0.201 61.529 61.300 0.046 0.000 1.267 53 I CB 0.926 38.938 38.000 0.019 0.000 1.386 53 I HN 0.748 nan 8.210 nan 0.000 0.476 54 T N 3.684 118.274 114.554 0.060 0.000 2.916 54 T HA 0.595 4.957 4.350 0.020 0.000 0.292 54 T C -0.620 174.089 174.700 0.016 0.000 1.055 54 T CA -0.833 61.289 62.100 0.037 0.000 1.009 54 T CB 2.326 71.229 68.868 0.057 0.000 1.118 54 T HN 0.269 nan 8.240 nan 0.000 0.497 55 L N 2.299 123.503 121.223 -0.031 0.000 2.270 55 L HA 0.703 5.055 4.340 0.020 0.000 0.286 55 L C 1.130 177.995 176.870 -0.008 0.000 1.059 55 L CA -0.304 54.505 54.840 -0.052 0.000 0.839 55 L CB 0.019 41.972 42.059 -0.176 0.000 1.221 55 L HN 0.967 nan 8.230 nan 0.000 0.431 56 A N 4.955 127.790 122.820 0.025 0.000 2.021 56 A HA 0.290 4.622 4.320 0.020 0.000 0.216 56 A C 0.318 177.921 177.584 0.033 0.000 1.163 56 A CA 0.727 52.791 52.037 0.045 0.000 0.676 56 A CB -0.069 18.985 19.000 0.089 0.000 0.818 56 A HN 0.615 nan 8.150 nan 0.000 0.453 57 L N -1.478 119.747 121.223 0.003 0.000 2.592 57 L HA 0.646 4.998 4.340 0.020 0.000 0.258 57 L C -1.880 175.003 176.870 0.021 0.000 0.926 57 L CA -0.569 54.278 54.840 0.012 0.000 0.885 57 L CB 2.072 44.106 42.059 -0.041 0.000 1.380 57 L HN 0.109 nan 8.230 nan 0.000 0.415 58 L N 3.849 125.121 121.223 0.083 0.000 2.356 58 L HA 0.766 5.118 4.340 0.020 0.000 0.277 58 L C -1.581 175.392 176.870 0.172 0.000 0.996 58 L CA 0.140 55.044 54.840 0.106 0.000 0.822 58 L CB 1.594 43.733 42.059 0.133 0.000 1.256 58 L HN 0.720 nan 8.230 nan 0.000 0.413 59 D N 3.729 124.228 120.400 0.165 0.000 2.593 59 D HA 0.490 5.142 4.640 0.020 0.000 0.251 59 D C -1.543 174.871 176.300 0.189 0.000 1.140 59 D CA -0.143 54.009 54.000 0.254 0.000 0.855 59 D CB 1.919 42.940 40.800 0.368 0.000 1.267 59 D HN 0.312 nan 8.370 nan 0.000 0.532 60 V N 4.576 124.667 119.914 0.294 0.000 2.384 60 V HA 0.287 4.419 4.120 0.020 0.000 0.287 60 V C -0.294 176.005 176.094 0.342 0.000 1.020 60 V CA -0.878 61.568 62.300 0.244 0.000 0.850 60 V CB 1.320 33.363 31.823 0.368 0.000 0.987 60 V HN 0.560 nan 8.190 nan 0.000 0.436 61 W N 4.284 125.627 121.300 0.072 0.000 1.836 61 W HA 0.250 4.921 4.660 0.020 0.000 0.449 61 W C 1.551 177.983 176.519 -0.144 0.000 0.787 61 W CA -0.857 56.500 57.345 0.020 0.000 1.729 61 W CB -0.397 29.056 29.460 -0.012 0.000 1.802 61 W HN 0.827 nan 8.180 nan 0.000 0.257 62 S N -0.777 114.833 115.700 -0.151 0.000 2.561 62 S HA -0.094 4.388 4.470 0.020 0.000 0.225 62 S C 1.108 175.564 174.600 -0.240 0.000 0.977 62 S CA 0.826 58.571 58.200 -0.759 0.000 0.926 62 S CB 0.199 63.022 63.200 -0.629 0.000 0.769 62 S HN 0.413 nan 8.310 nan 0.000 0.533 63 E N 1.215 121.312 120.200 -0.173 0.000 2.288 63 E HA 0.264 4.627 4.350 0.020 0.000 0.200 63 E C 0.299 176.479 176.600 -0.699 0.000 0.880 63 E CA 0.320 56.550 56.400 -0.282 0.000 0.971 63 E CB 0.383 29.977 29.700 -0.178 0.000 0.954 63 E HN 0.717 nan 8.360 nan 0.000 0.489 64 K N -0.035 119.935 120.400 -0.718 0.000 2.642 64 K HA 0.293 4.625 4.320 0.020 0.000 0.290 64 K C -1.770 174.317 176.600 -0.855 0.000 1.006 64 K CA -0.894 54.916 56.287 -0.796 0.000 0.869 64 K CB 1.247 33.359 32.500 -0.647 0.000 1.499 64 K HN -0.307 nan 8.250 nan 0.000 0.403 65 D N 1.000 121.070 120.400 -0.550 0.000 2.382 65 D HA 0.178 4.830 4.640 0.020 0.000 0.245 65 D C -0.047 175.630 176.300 -1.038 0.000 1.120 65 D CA -0.040 53.646 54.000 -0.524 0.000 0.890 65 D CB 0.353 41.108 40.800 -0.074 0.000 1.201 65 D HN 0.470 nan 8.370 nan 0.000 0.433 66 F N 0.798 119.958 119.950 -1.317 0.000 2.727 66 F HA 0.204 4.742 4.527 0.020 0.000 0.302 66 F C 1.020 176.477 175.800 -0.571 0.000 1.097 66 F CA -0.193 57.208 58.000 -0.999 0.000 1.330 66 F CB 0.191 38.380 39.000 -1.352 0.000 1.084 66 F HN 0.272 nan 8.300 nan 0.000 0.578 67 I N -4.149 116.274 120.570 -0.246 0.000 3.174 67 I HA 0.510 4.692 4.170 0.020 0.000 0.313 67 I C -0.546 175.603 176.117 0.053 0.000 1.155 67 I CA -0.926 60.386 61.300 0.020 0.000 0.977 67 I CB 1.867 39.981 38.000 0.191 0.000 1.248 67 I HN -0.455 nan 8.210 nan 0.000 0.453 68 T N 3.052 117.653 114.554 0.079 0.000 2.739 68 T HA 0.332 4.694 4.350 0.020 0.000 0.298 68 T C -0.054 174.711 174.700 0.109 0.000 0.929 68 T CA -0.271 61.870 62.100 0.069 0.000 1.014 68 T CB 0.380 69.280 68.868 0.054 0.000 0.914 68 T HN 0.366 nan 8.240 nan 0.000 0.509 69 V N 6.800 126.782 119.914 0.114 0.000 2.338 69 V HA 0.193 4.325 4.120 0.020 0.000 0.255 69 V C 0.636 176.794 176.094 0.107 0.000 1.082 69 V CA -0.424 61.955 62.300 0.130 0.000 0.951 69 V CB -0.414 31.465 31.823 0.093 0.000 1.102 69 V HN 0.832 nan 8.190 nan 0.000 0.489 70 Q N 4.449 124.341 119.800 0.154 0.000 2.385 70 Q HA 0.786 5.138 4.340 0.020 0.000 0.262 70 Q C 1.120 177.251 176.000 0.219 0.000 1.050 70 Q CA -0.329 55.551 55.803 0.129 0.000 0.903 70 Q CB 1.862 30.652 28.738 0.088 0.000 1.325 70 Q HN 0.352 nan 8.270 nan 0.000 0.485 71 A N 0.141 123.053 122.820 0.153 0.000 1.972 71 A HA -0.137 4.195 4.320 0.020 0.000 0.219 71 A C 0.529 178.234 177.584 0.202 0.000 1.169 71 A CA 1.596 53.754 52.037 0.202 0.000 0.635 71 A CB -0.646 18.412 19.000 0.096 0.000 0.810 71 A HN 0.800 nan 8.150 nan 0.000 0.446 72 D N -0.936 119.501 120.400 0.061 0.000 2.336 72 D HA 0.531 5.183 4.640 0.020 0.000 0.249 72 D C 1.073 177.237 176.300 -0.227 0.000 1.213 72 D CA 0.530 54.476 54.000 -0.090 0.000 0.870 72 D CB 1.130 41.861 40.800 -0.114 0.000 1.076 72 D HN 0.173 nan 8.370 nan 0.000 0.483 73 A N 5.514 128.023 122.820 -0.519 0.000 1.902 73 A HA -0.042 4.290 4.320 0.020 0.000 0.217 73 A C -0.491 176.714 177.584 -0.632 0.000 1.181 73 A CA 0.927 52.454 52.037 -0.851 0.000 0.623 73 A CB -1.172 17.143 19.000 -1.142 0.000 0.818 73 A HN 0.564 nan 8.150 nan 0.000 0.443 74 P HA -0.088 nan 4.420 nan 0.000 0.217 74 P C 1.458 178.411 177.300 -0.579 0.000 1.150 74 P CA 1.759 64.067 63.100 -1.320 0.000 0.832 74 P CB -0.211 30.532 31.700 -1.595 0.000 0.787 75 T N -1.176 113.170 114.554 -0.346 0.000 2.746 75 T HA -0.129 4.234 4.350 0.020 0.000 0.267 75 T C 1.740 176.429 174.700 -0.019 0.000 1.039 75 T CA 1.994 64.016 62.100 -0.129 0.000 1.142 75 T CB -1.299 67.521 68.868 -0.080 0.000 0.866 75 T HN 0.180 nan 8.240 nan 0.000 0.444 76 T N 2.043 116.587 114.554 -0.016 0.000 2.720 76 T HA -0.059 4.304 4.350 0.020 0.000 0.268 76 T C 2.387 177.202 174.700 0.192 0.000 1.037 76 T CA 1.190 63.358 62.100 0.112 0.000 1.144 76 T CB -0.560 68.407 68.868 0.166 0.000 0.864 76 T HN 0.439 nan 8.240 nan 0.000 0.444 77 A N 1.293 124.195 122.820 0.135 0.000 1.933 77 A HA 0.095 4.427 4.320 0.020 0.000 0.218 77 A C 2.608 180.461 177.584 0.448 0.000 1.175 77 A CA 1.859 54.096 52.037 0.333 0.000 0.628 77 A CB -1.285 17.911 19.000 0.327 0.000 0.814 77 A HN 0.521 nan 8.150 nan 0.000 0.444 78 G N -0.285 108.712 108.800 0.328 0.000 2.402 78 G HA2 -0.106 3.866 3.960 0.020 0.000 0.216 78 G HA3 -0.106 3.866 3.960 0.020 0.000 0.216 78 G C 1.534 176.585 174.900 0.252 0.000 1.162 78 G CA 0.947 46.256 45.100 0.348 0.000 0.777 78 G HN 0.435 nan 8.290 nan 0.000 0.539 79 L N -0.802 120.566 121.223 0.242 0.000 2.093 79 L HA 0.050 4.402 4.340 0.020 0.000 0.208 79 L C 2.531 179.613 176.870 0.353 0.000 1.085 79 L CA 0.727 55.714 54.840 0.246 0.000 0.755 79 L CB -0.385 41.805 42.059 0.217 0.000 0.904 79 L HN 0.208 nan 8.230 nan 0.000 0.435 80 F N 1.032 121.136 119.950 0.257 0.000 2.186 80 F HA -0.050 4.488 4.527 0.019 0.000 0.299 80 F C 2.208 178.211 175.800 0.339 0.000 1.090 80 F CA 1.251 59.449 58.000 0.329 0.000 1.307 80 F CB -0.690 38.469 39.000 0.267 0.000 1.019 80 F HN -0.041 nan 8.300 nan 0.000 0.489 81 G N -0.145 108.747 108.800 0.152 0.000 2.418 81 G HA2 -0.268 3.704 3.960 0.020 0.000 0.217 81 G HA3 -0.268 3.704 3.960 0.020 0.000 0.217 81 G C 1.408 176.245 174.900 -0.105 0.000 1.158 81 G CA 1.046 46.111 45.100 -0.059 0.000 0.771 81 G HN 0.308 nan 8.290 nan 0.000 0.545 82 D N -0.339 120.063 120.400 0.003 0.000 2.097 82 D HA -0.113 4.539 4.640 0.020 0.000 0.195 82 D C 1.880 178.204 176.300 0.040 0.000 0.989 82 D CA 0.757 54.759 54.000 0.003 0.000 0.827 82 D CB -0.408 40.434 40.800 0.070 0.000 0.966 82 D HN 0.534 nan 8.370 nan 0.000 0.456 83 W N 1.986 123.259 121.300 -0.045 0.000 2.402 83 W HA -0.084 4.588 4.660 0.019 0.000 0.286 83 W C 2.285 178.743 176.519 -0.100 0.000 1.221 83 W CA 0.971 58.304 57.345 -0.020 0.000 1.257 83 W CB 0.067 29.603 29.460 0.126 0.000 1.120 83 W HN -0.199 nan 8.180 nan 0.000 0.551 84 R N 1.122 121.538 120.500 -0.139 0.000 2.092 84 R HA -0.194 4.158 4.340 0.020 0.000 0.231 84 R C 1.996 178.112 176.300 -0.306 0.000 1.119 84 R CA 2.105 58.004 56.100 -0.336 0.000 0.970 84 R CB -0.776 29.267 30.300 -0.428 0.000 0.864 84 R HN 0.432 nan 8.270 nan 0.000 0.440 85 E N 0.194 120.245 120.200 -0.249 0.000 2.046 85 E HA -0.159 4.203 4.350 0.020 0.000 0.190 85 E C 2.006 178.469 176.600 -0.228 0.000 0.982 85 E CA 0.868 57.138 56.400 -0.218 0.000 0.800 85 E CB 0.086 29.673 29.700 -0.188 0.000 0.756 85 E HN 0.299 nan 8.360 nan 0.000 0.449 86 R N -0.407 119.948 120.500 -0.242 0.000 2.153 86 R HA -0.010 4.343 4.340 0.020 0.000 0.218 86 R C 1.990 178.093 176.300 -0.329 0.000 1.072 86 R CA 0.982 56.942 56.100 -0.233 0.000 0.990 86 R CB 0.352 30.550 30.300 -0.168 0.000 0.889 86 R HN 0.121 nan 8.270 nan 0.000 0.452 87 V N -0.690 118.891 119.914 -0.556 0.000 3.054 87 V HA -0.028 4.105 4.120 0.020 0.000 0.227 87 V C 1.591 177.324 176.094 -0.602 0.000 1.252 87 V CA 0.153 62.053 62.300 -0.667 0.000 1.279 87 V CB -0.328 30.824 31.823 -1.118 0.000 1.118 87 V HN 0.051 nan 8.190 nan 0.000 0.504 88 L N 0.317 121.056 121.223 -0.806 0.000 2.012 88 L HA -0.111 4.242 4.340 0.020 0.000 0.210 88 L C 2.181 179.005 176.870 -0.075 0.000 1.073 88 L CA 2.015 56.618 54.840 -0.396 0.000 0.748 88 L CB -0.533 41.350 42.059 -0.294 0.000 0.891 88 L HN 0.235 nan 8.230 nan 0.000 0.431 89 L N -0.772 120.399 121.223 -0.087 0.000 2.191 89 L HA -0.202 4.150 4.340 0.020 0.000 0.212 89 L C 2.218 179.038 176.870 -0.083 0.000 1.103 89 L CA 0.802 55.594 54.840 -0.080 0.000 0.769 89 L CB -0.514 41.428 42.059 -0.194 0.000 0.908 89 L HN 0.231 nan 8.230 nan 0.000 0.438 90 K N -0.283 120.043 120.400 -0.124 0.000 2.366 90 K HA -0.036 4.296 4.320 0.020 0.000 0.198 90 K C 1.885 178.444 176.600 -0.069 0.000 1.044 90 K CA 0.676 56.902 56.287 -0.102 0.000 0.973 90 K CB -0.021 32.402 32.500 -0.129 0.000 0.767 90 K HN 0.200 nan 8.250 nan 0.000 0.475 91 K N 0.717 121.081 120.400 -0.059 0.000 2.098 91 K HA 0.036 4.368 4.320 0.020 0.000 0.203 91 K C 0.707 177.317 176.600 0.016 0.000 1.051 91 K CA 0.605 56.879 56.287 -0.023 0.000 0.957 91 K CB 0.313 32.802 32.500 -0.017 0.000 0.738 91 K HN 0.023 nan 8.250 nan 0.000 0.447 92 K N 0.996 121.429 120.400 0.055 0.000 2.570 92 K HA 0.127 4.459 4.320 0.020 0.000 0.256 92 K C -1.500 175.197 176.600 0.161 0.000 0.939 92 K CA -0.468 55.869 56.287 0.084 0.000 0.833 92 K CB 1.360 33.910 32.500 0.084 0.000 1.318 92 K HN -0.129 nan 8.250 nan 0.000 0.433 93 N N 2.756 121.505 118.700 0.083 0.000 2.479 93 N HA 0.093 4.845 4.740 0.020 0.000 0.257 93 N C -1.135 174.454 175.510 0.133 0.000 1.232 93 N CA 0.532 53.603 53.050 0.035 0.000 0.920 93 N CB 0.465 38.942 38.487 -0.017 0.000 1.105 93 N HN 0.664 nan 8.380 nan 0.000 0.444 94 H N -0.401 118.677 119.070 0.014 0.000 2.967 94 H HA 0.264 4.831 4.556 0.020 0.000 0.318 94 H C -0.870 174.493 175.328 0.057 0.000 1.375 94 H CA -0.661 55.412 56.048 0.042 0.000 1.132 94 H CB 0.619 30.412 29.762 0.052 0.000 1.848 94 H HN 0.438 nan 8.280 nan 0.000 0.524 95 D N -0.604 119.894 120.400 0.163 0.000 2.277 95 D HA 0.006 4.658 4.640 0.020 0.000 0.209 95 D C 0.317 176.755 176.300 0.231 0.000 0.970 95 D CA 1.147 55.229 54.000 0.136 0.000 0.874 95 D CB 0.948 41.848 40.800 0.168 0.000 0.982 95 D HN 0.499 nan 8.370 nan 0.000 0.504 96 H N -0.653 118.556 119.070 0.231 0.000 3.085 96 H HA 0.557 5.124 4.556 0.019 0.000 0.356 96 H C -1.863 173.666 175.328 0.334 0.000 1.178 96 H CA -0.526 55.663 56.048 0.236 0.000 1.214 96 H CB 2.125 31.986 29.762 0.164 0.000 1.881 96 H HN -0.052 nan 8.280 nan 0.000 0.538 97 A N 4.015 126.770 122.820 -0.109 0.000 2.386 97 A HA 0.522 4.854 4.320 0.020 0.000 0.311 97 A C -1.087 176.595 177.584 0.164 0.000 1.068 97 A CA -0.727 51.383 52.037 0.122 0.000 0.743 97 A CB 1.983 21.133 19.000 0.251 0.000 1.258 97 A HN 0.671 nan 8.150 nan 0.000 0.429 98 Q N 0.807 120.739 119.800 0.221 0.000 2.353 98 Q HA 0.505 4.857 4.340 0.020 0.000 0.268 98 Q C -1.522 174.402 176.000 -0.127 0.000 1.045 98 Q CA -0.910 54.965 55.803 0.119 0.000 0.811 98 Q CB 2.757 31.565 28.738 0.117 0.000 1.305 98 Q HN 0.638 nan 8.270 nan 0.000 0.447 99 L N 3.368 124.253 121.223 -0.563 0.000 2.264 99 L HA 0.411 4.763 4.340 0.020 0.000 0.289 99 L C -1.476 175.171 176.870 -0.371 0.000 1.044 99 L CA -0.103 54.245 54.840 -0.819 0.000 0.807 99 L CB 0.640 41.824 42.059 -1.459 0.000 1.192 99 L HN 0.549 nan 8.230 nan 0.000 0.425 100 L N 4.986 126.034 121.223 -0.291 0.000 2.289 100 L HA 0.648 5.001 4.340 0.020 0.000 0.285 100 L C 0.204 176.971 176.870 -0.172 0.000 1.049 100 L CA -0.181 54.561 54.840 -0.162 0.000 0.804 100 L CB 1.733 43.714 42.059 -0.130 0.000 1.195 100 L HN 0.706 nan 8.230 nan 0.000 0.428 101 T N -0.532 113.948 114.554 -0.124 0.000 2.868 101 T HA 0.189 4.552 4.350 0.020 0.000 0.306 101 T C -0.370 174.237 174.700 -0.156 0.000 1.224 101 T CA -0.460 61.548 62.100 -0.153 0.000 1.012 101 T CB 1.818 70.558 68.868 -0.214 0.000 1.221 101 T HN 0.641 nan 8.240 nan 0.000 0.499 102 D N 1.034 121.346 120.400 -0.146 0.000 2.363 102 D HA 0.233 4.885 4.640 0.020 0.000 0.214 102 D C 0.336 176.503 176.300 -0.221 0.000 1.093 102 D CA 0.116 54.030 54.000 -0.142 0.000 0.837 102 D CB 0.203 40.945 40.800 -0.097 0.000 0.948 102 D HN 0.508 nan 8.370 nan 0.000 0.507 103 T N 0.494 114.837 114.554 -0.352 0.000 2.934 103 T HA -0.093 4.269 4.350 0.020 0.000 0.306 103 T C 0.402 174.820 174.700 -0.470 0.000 1.042 103 T CA 0.022 61.863 62.100 -0.431 0.000 1.145 103 T CB 0.307 68.802 68.868 -0.622 0.000 0.982 103 T HN 0.156 nan 8.240 nan 0.000 0.544 104 N N 3.409 121.962 118.700 -0.244 0.000 2.739 104 N HA 0.116 4.868 4.740 0.020 0.000 0.266 104 N C -0.349 175.136 175.510 -0.042 0.000 1.168 104 N CA -0.401 52.571 53.050 -0.129 0.000 1.055 104 N CB -0.097 38.353 38.487 -0.062 0.000 1.393 104 N HN 0.465 nan 8.380 nan 0.000 0.514 105 F N 1.478 121.424 119.950 -0.008 0.000 2.626 105 F HA 0.001 4.543 4.527 0.025 0.000 0.354 105 F C 1.565 177.354 175.800 -0.017 0.000 1.168 105 F CA -0.973 57.019 58.000 -0.014 0.000 1.368 105 F CB 0.452 39.446 39.000 -0.010 0.000 1.092 105 F HN 0.327 nan 8.300 nan 0.000 0.612 106 A N 2.842 125.780 122.820 0.197 0.000 2.466 106 A HA 0.258 4.590 4.320 0.020 0.000 0.238 106 A C 0.837 178.459 177.584 0.064 0.000 1.074 106 A CA -0.350 51.739 52.037 0.087 0.000 0.774 106 A CB -0.043 18.984 19.000 0.045 0.000 1.015 106 A HN 0.978 nan 8.150 nan 0.000 0.498 107 R N 0.355 120.879 120.500 0.039 0.000 3.641 107 R HA -0.249 4.104 4.340 0.020 0.000 0.286 107 R C 0.130 176.447 176.300 0.027 0.000 1.153 107 R CA 0.810 56.925 56.100 0.025 0.000 0.775 107 R CB -2.406 27.903 30.300 0.016 0.000 1.215 107 R HN 1.035 nan 8.270 nan 0.000 0.474 108 N N -2.361 116.362 118.700 0.038 0.000 2.714 108 N HA -0.200 4.552 4.740 0.020 0.000 0.250 108 N C -0.505 175.023 175.510 0.030 0.000 1.117 108 N CA 1.078 54.145 53.050 0.028 0.000 0.719 108 N CB -0.713 37.776 38.487 0.002 0.000 1.081 108 N HN 0.310 nan 8.380 nan 0.000 0.557 109 T N 0.842 115.440 114.554 0.073 0.000 2.930 109 T HA 0.320 4.682 4.350 0.020 0.000 0.306 109 T C 1.655 176.446 174.700 0.150 0.000 1.045 109 T CA 0.033 62.174 62.100 0.069 0.000 1.134 109 T CB 0.684 69.570 68.868 0.031 0.000 0.961 109 T HN 0.376 nan 8.240 nan 0.000 0.545 110 I N -0.399 120.207 120.570 0.060 0.000 4.240 110 I HA 0.616 4.799 4.170 0.020 0.000 0.331 110 I C 0.673 176.884 176.117 0.156 0.000 1.381 110 I CA -0.535 60.816 61.300 0.084 0.000 1.136 110 I CB 0.437 38.260 38.000 -0.295 0.000 1.137 110 I HN 0.661 nan 8.210 nan 0.000 0.411 111 G N 0.324 109.185 108.800 0.100 0.000 2.387 111 G HA2 0.406 4.378 3.960 0.020 0.000 0.294 111 G HA3 0.406 4.378 3.960 0.020 0.000 0.294 111 G C -2.884 172.098 174.900 0.137 0.000 1.509 111 G CA -0.570 44.600 45.100 0.116 0.000 0.806 111 G HN 0.209 nan 8.290 nan 0.000 0.546 112 W N -0.063 121.192 121.300 -0.075 0.000 3.419 112 W HA 0.736 5.400 4.660 0.007 0.000 0.298 112 W C -0.892 175.585 176.519 -0.069 0.000 1.260 112 W CA 0.280 57.560 57.345 -0.108 0.000 1.199 112 W CB 1.859 31.166 29.460 -0.255 0.000 1.349 112 W HN 1.451 nan 8.180 nan 0.000 0.557 113 A N 2.841 125.128 122.820 -0.888 0.000 2.612 113 A HA 0.651 4.983 4.320 0.020 0.000 0.293 113 A C -2.264 174.558 177.584 -1.270 0.000 1.075 113 A CA -0.801 50.855 52.037 -0.635 0.000 0.680 113 A CB 0.688 19.622 19.000 -0.109 0.000 1.279 113 A HN 0.563 nan 8.150 nan 0.000 0.411 114 Y N 0.334 120.345 120.300 -0.481 0.000 2.411 114 Y HA 0.361 4.924 4.550 0.022 0.000 0.333 114 Y C 0.810 176.530 175.900 -0.300 0.000 1.186 114 Y CA 0.196 58.084 58.100 -0.353 0.000 1.381 114 Y CB 0.757 39.239 38.460 0.036 0.000 1.273 114 Y HN 0.358 nan 8.280 nan 0.000 0.546 115 V N 2.720 122.524 119.914 -0.182 0.000 2.488 115 V HA 0.333 4.465 4.120 0.020 0.000 0.277 115 V C 0.884 176.935 176.094 -0.072 0.000 1.046 115 V CA 0.226 62.417 62.300 -0.182 0.000 0.986 115 V CB 0.519 32.198 31.823 -0.240 0.000 0.989 115 V HN 1.077 nan 8.190 nan 0.000 0.475 116 G N 4.862 113.597 108.800 -0.108 0.000 2.179 116 G HA2 -0.240 3.732 3.960 0.020 0.000 0.257 116 G HA3 -0.240 3.732 3.960 0.020 0.000 0.257 116 G C 0.655 175.659 174.900 0.174 0.000 1.010 116 G CA 0.032 45.123 45.100 -0.015 0.000 0.736 116 G HN 0.576 nan 8.290 nan 0.000 0.513 117 R N -1.058 119.518 120.500 0.127 0.000 2.552 117 R HA 0.315 4.667 4.340 0.020 0.000 0.314 117 R C 1.156 177.593 176.300 0.229 0.000 1.041 117 R CA -0.456 55.757 56.100 0.188 0.000 1.076 117 R CB -0.275 30.130 30.300 0.174 0.000 1.290 117 R HN 0.559 nan 8.270 nan 0.000 0.563 118 M N -0.040 119.700 119.600 0.235 0.000 2.248 118 M HA -0.102 4.390 4.480 0.020 0.000 0.343 118 M C 0.681 177.128 176.300 0.244 0.000 1.243 118 M CA 0.716 56.164 55.300 0.247 0.000 1.025 118 M CB -0.005 32.725 32.600 0.216 0.000 1.759 118 M HN 0.493 nan 8.290 nan 0.000 0.452 119 c N 0.741 119.458 118.600 0.195 0.000 5.851 119 c HA -0.195 4.388 4.570 0.020 0.000 0.284 119 c C 0.622 174.759 174.090 0.080 0.000 2.047 119 c CA 0.631 57.033 56.329 0.123 0.000 1.805 119 c CB -2.609 39.966 42.510 0.109 0.000 2.836 119 c HN 0.984 nan 8.230 nan 0.000 0.468 120 D N 1.088 121.553 120.400 0.109 0.000 2.455 120 D HA 0.032 4.684 4.640 0.020 0.000 0.241 120 D C 1.096 177.398 176.300 0.004 0.000 1.138 120 D CA 0.509 54.556 54.000 0.078 0.000 0.877 120 D CB 0.572 41.465 40.800 0.154 0.000 1.187 120 D HN 0.577 nan 8.370 nan 0.000 0.451 121 E N 2.653 122.825 120.200 -0.047 0.000 2.118 121 E HA -0.224 4.138 4.350 0.020 0.000 0.195 121 E C 1.594 178.088 176.600 -0.176 0.000 0.992 121 E CA 1.097 57.428 56.400 -0.114 0.000 0.804 121 E CB 0.245 29.877 29.700 -0.113 0.000 0.741 121 E HN 0.450 nan 8.360 nan 0.000 0.458 122 K N -0.431 119.818 120.400 -0.253 0.000 2.287 122 K HA -0.001 4.331 4.320 0.020 0.000 0.199 122 K C 1.077 177.326 176.600 -0.586 0.000 1.061 122 K CA 0.306 56.305 56.287 -0.480 0.000 0.976 122 K CB 0.296 32.347 32.500 -0.750 0.000 0.898 122 K HN 0.061 nan 8.250 nan 0.000 0.492 123 Y N 0.146 120.346 120.300 -0.167 0.000 2.457 123 Y HA 0.220 4.784 4.550 0.022 0.000 0.263 123 Y C 0.847 176.772 175.900 0.042 0.000 1.164 123 Y CA -0.323 57.623 58.100 -0.256 0.000 1.274 123 Y CB 1.025 39.222 38.460 -0.438 0.000 1.097 123 Y HN -0.084 nan 8.280 nan 0.000 0.523 124 S N 1.817 117.609 115.700 0.153 0.000 3.983 124 S HA 0.388 4.870 4.470 0.020 0.000 0.194 124 S C -0.299 174.335 174.600 0.055 0.000 1.464 124 S CA -0.424 57.919 58.200 0.239 0.000 1.021 124 S CB -1.345 61.981 63.200 0.210 0.000 1.424 124 S HN 0.196 nan 8.310 nan 0.000 0.473 125 V N -0.349 119.660 119.914 0.157 0.000 3.159 125 V HA 1.058 5.190 4.120 0.020 0.000 0.308 125 V C -0.601 175.660 176.094 0.278 0.000 1.190 125 V CA -0.898 61.451 62.300 0.082 0.000 1.037 125 V CB 1.389 33.414 31.823 0.337 0.000 1.060 125 V HN 0.490 nan 8.190 nan 0.000 0.437 126 A N 1.150 124.129 122.820 0.265 0.000 2.587 126 A HA 0.978 5.310 4.320 0.020 0.000 0.293 126 A C -0.745 176.952 177.584 0.188 0.000 1.087 126 A CA -0.166 52.029 52.037 0.263 0.000 0.692 126 A CB 1.962 21.133 19.000 0.284 0.000 1.291 126 A HN 2.455 nan 8.150 nan 0.000 0.407 127 V N -1.020 118.990 119.914 0.160 0.000 2.680 127 V HA 0.928 5.061 4.120 0.020 0.000 0.309 127 V C -0.843 175.351 176.094 0.166 0.000 1.052 127 V CA -0.719 61.634 62.300 0.089 0.000 0.908 127 V CB 1.212 33.107 31.823 0.120 0.000 1.001 127 V HN 0.942 nan 8.190 nan 0.000 0.431 128 V N 3.590 123.608 119.914 0.174 0.000 2.686 128 V HA 0.500 4.632 4.120 0.020 0.000 0.306 128 V C -0.175 176.046 176.094 0.212 0.000 1.065 128 V CA -0.789 61.633 62.300 0.203 0.000 0.894 128 V CB 1.852 33.740 31.823 0.108 0.000 1.004 128 V HN 1.091 nan 8.190 nan 0.000 0.424 129 K N 2.124 122.691 120.400 0.278 0.000 2.249 129 K HA 0.268 4.600 4.320 0.020 0.000 0.280 129 K C -0.215 176.464 176.600 0.132 0.000 1.033 129 K CA -0.423 55.941 56.287 0.130 0.000 0.946 129 K CB 0.818 33.401 32.500 0.139 0.000 1.005 129 K HN 0.772 nan 8.250 nan 0.000 0.469 130 D N 3.140 123.555 120.400 0.027 0.000 2.600 130 D HA -0.002 4.650 4.640 0.020 0.000 0.226 130 D C 0.544 176.830 176.300 -0.024 0.000 1.119 130 D CA -0.081 53.912 54.000 -0.011 0.000 1.051 130 D CB -0.068 40.754 40.800 0.036 0.000 1.106 130 D HN 0.602 nan 8.370 nan 0.000 0.491 131 H N -0.256 118.807 119.070 -0.012 0.000 2.533 131 H HA 0.327 4.897 4.556 0.023 0.000 0.271 131 H C -0.111 175.211 175.328 -0.011 0.000 1.000 131 H CA -0.437 55.602 56.048 -0.016 0.000 1.149 131 H CB 0.239 29.995 29.762 -0.010 0.000 1.375 131 H HN 0.047 nan 8.280 nan 0.000 0.582 132 S N -0.530 114.986 115.700 -0.307 0.000 2.550 132 S HA 0.295 4.777 4.470 0.020 0.000 0.270 132 S C 0.865 175.402 174.600 -0.104 0.000 1.145 132 S CA -0.236 57.858 58.200 -0.177 0.000 0.852 132 S CB 1.072 64.124 63.200 -0.246 0.000 1.119 132 S HN 0.421 nan 8.310 nan 0.000 0.465 133 S N 2.414 118.089 115.700 -0.042 0.000 2.453 133 S HA 0.115 4.597 4.470 0.020 0.000 0.231 133 S C 0.326 174.923 174.600 -0.005 0.000 1.005 133 S CA 0.404 58.601 58.200 -0.004 0.000 0.949 133 S CB -0.485 62.714 63.200 -0.003 0.000 0.774 133 S HN 0.639 nan 8.310 nan 0.000 0.510 134 K N 1.691 122.078 120.400 -0.022 0.000 2.338 134 K HA 0.291 4.623 4.320 0.020 0.000 0.290 134 K C 0.769 177.362 176.600 -0.013 0.000 1.069 134 K CA -0.212 56.079 56.287 0.006 0.000 0.941 134 K CB 1.234 33.759 32.500 0.042 0.000 1.023 134 K HN -0.034 nan 8.250 nan 0.000 0.477 135 V N 3.693 123.612 119.914 0.007 0.000 2.324 135 V HA -0.305 3.827 4.120 0.020 0.000 0.250 135 V C 1.796 177.889 176.094 -0.002 0.000 1.060 135 V CA 1.885 64.177 62.300 -0.013 0.000 1.042 135 V CB -0.631 31.195 31.823 0.004 0.000 0.650 135 V HN 0.766 nan 8.190 nan 0.000 0.450 136 F N -0.017 119.898 119.950 -0.058 0.000 2.126 136 F HA -0.237 4.303 4.527 0.021 0.000 0.299 136 F C 2.373 178.141 175.800 -0.053 0.000 1.096 136 F CA 1.881 59.851 58.000 -0.050 0.000 1.255 136 F CB -0.200 38.775 39.000 -0.041 0.000 0.997 136 F HN 0.046 nan 8.300 nan 0.000 0.479 137 M N -0.274 119.255 119.600 -0.117 0.000 2.175 137 M HA -0.127 4.365 4.480 0.020 0.000 0.264 137 M C 2.178 178.327 176.300 -0.251 0.000 1.063 137 M CA 1.108 56.293 55.300 -0.191 0.000 1.119 137 M CB -1.345 31.232 32.600 -0.038 0.000 1.377 137 M HN 0.094 nan 8.290 nan 0.000 0.415 138 V N 0.193 119.925 119.914 -0.303 0.000 2.453 138 V HA -0.128 4.004 4.120 0.020 0.000 0.247 138 V C 2.688 178.691 176.094 -0.152 0.000 1.048 138 V CA 1.506 63.659 62.300 -0.245 0.000 1.049 138 V CB -1.380 30.302 31.823 -0.235 0.000 0.672 138 V HN 0.447 nan 8.190 nan 0.000 0.457 139 A N -0.060 122.632 122.820 -0.214 0.000 1.930 139 A HA -0.123 4.209 4.320 0.020 0.000 0.217 139 A C 2.395 179.819 177.584 -0.266 0.000 1.175 139 A CA 1.772 53.689 52.037 -0.200 0.000 0.627 139 A CB -0.588 18.304 19.000 -0.180 0.000 0.815 139 A HN 0.320 nan 8.150 nan 0.000 0.443 140 V N -0.117 119.524 119.914 -0.455 0.000 2.343 140 V HA -0.240 3.892 4.120 0.020 0.000 0.247 140 V C 2.755 178.744 176.094 -0.176 0.000 1.051 140 V CA 2.524 64.573 62.300 -0.418 0.000 1.036 140 V CB -1.148 30.351 31.823 -0.539 0.000 0.654 140 V HN 0.624 nan 8.190 nan 0.000 0.451 141 T N -0.214 114.286 114.554 -0.090 0.000 2.821 141 T HA -0.176 4.186 4.350 0.020 0.000 0.267 141 T C 1.863 176.586 174.700 0.037 0.000 1.046 141 T CA 1.721 63.814 62.100 -0.010 0.000 1.139 141 T CB -0.279 68.639 68.868 0.083 0.000 0.871 141 T HN 0.346 nan 8.240 nan 0.000 0.454 142 M N 0.989 120.595 119.600 0.011 0.000 2.117 142 M HA -0.097 4.395 4.480 0.020 0.000 0.262 142 M C 2.539 178.857 176.300 0.030 0.000 1.065 142 M CA 1.405 56.727 55.300 0.037 0.000 1.114 142 M CB -0.816 31.790 32.600 0.009 0.000 1.361 142 M HN 0.169 nan 8.290 nan 0.000 0.408 143 T N -1.456 113.085 114.554 -0.022 0.000 2.867 143 T HA -0.183 4.179 4.350 0.020 0.000 0.268 143 T C 1.577 176.283 174.700 0.010 0.000 1.057 143 T CA 1.582 63.667 62.100 -0.025 0.000 1.136 143 T CB -0.465 68.337 68.868 -0.110 0.000 0.874 143 T HN 0.521 nan 8.240 nan 0.000 0.466 144 H N 1.312 120.314 119.070 -0.112 0.000 2.321 144 H HA -0.056 4.511 4.556 0.017 0.000 0.300 144 H C 2.248 177.496 175.328 -0.134 0.000 1.087 144 H CA 1.558 57.524 56.048 -0.136 0.000 1.319 144 H CB 0.153 29.836 29.762 -0.132 0.000 1.379 144 H HN 0.117 nan 8.280 nan 0.000 0.501 145 E N 0.408 120.701 120.200 0.156 0.000 2.106 145 E HA -0.133 4.229 4.350 0.020 0.000 0.192 145 E C 2.376 178.995 176.600 0.031 0.000 0.984 145 E CA 0.653 57.140 56.400 0.146 0.000 0.806 145 E CB -0.521 29.288 29.700 0.182 0.000 0.750 145 E HN 0.426 nan 8.360 nan 0.000 0.458 146 L N 1.051 122.257 121.223 -0.029 0.000 2.042 146 L HA -0.072 4.280 4.340 0.020 0.000 0.210 146 L C 2.163 178.897 176.870 -0.227 0.000 1.076 146 L CA 2.258 56.973 54.840 -0.208 0.000 0.749 146 L CB -0.951 40.994 42.059 -0.190 0.000 0.893 146 L HN 0.155 nan 8.230 nan 0.000 0.432 147 G N -1.848 106.846 108.800 -0.177 0.000 2.446 147 G HA2 -0.300 3.672 3.960 0.020 0.000 0.217 147 G HA3 -0.300 3.672 3.960 0.020 0.000 0.217 147 G C 1.497 176.213 174.900 -0.307 0.000 1.168 147 G CA 0.902 45.854 45.100 -0.248 0.000 0.771 147 G HN 0.521 nan 8.290 nan 0.000 0.551 148 H N 0.276 119.162 119.070 -0.307 0.000 2.352 148 H HA -0.061 4.509 4.556 0.022 0.000 0.299 148 H C 2.432 177.564 175.328 -0.327 0.000 1.097 148 H CA 1.271 57.108 56.048 -0.351 0.000 1.311 148 H CB -0.421 29.125 29.762 -0.361 0.000 1.377 148 H HN 0.384 nan 8.280 nan 0.000 0.504 149 N N 0.560 119.185 118.700 -0.125 0.000 2.381 149 N HA -0.087 4.665 4.740 0.020 0.000 0.182 149 N C 0.950 176.240 175.510 -0.367 0.000 1.025 149 N CA 0.134 53.105 53.050 -0.131 0.000 0.888 149 N CB 0.101 38.591 38.487 0.005 0.000 0.965 149 N HN 0.249 nan 8.380 nan 0.000 0.438 150 L N -0.117 120.792 121.223 -0.525 0.000 2.653 150 L HA 0.213 4.565 4.340 0.020 0.000 0.232 150 L C 1.117 177.336 176.870 -1.084 0.000 1.169 150 L CA 0.074 54.347 54.840 -0.945 0.000 0.951 150 L CB 0.247 41.971 42.059 -0.558 0.000 1.181 150 L HN 0.162 nan 8.230 nan 0.000 0.460 151 G N -0.192 108.190 108.800 -0.696 0.000 2.141 151 G HA2 -0.277 3.696 3.960 0.020 0.000 0.242 151 G HA3 -0.277 3.696 3.960 0.020 0.000 0.242 151 G C 0.198 174.909 174.900 -0.315 0.000 0.982 151 G CA -0.228 44.651 45.100 -0.367 0.000 0.662 151 G HN 0.272 nan 8.290 nan 0.000 0.527 152 M N 0.800 120.185 119.600 -0.360 0.000 2.277 152 M HA 0.518 5.010 4.480 0.020 0.000 0.350 152 M C 0.321 176.291 176.300 -0.549 0.000 1.180 152 M CA -0.327 54.678 55.300 -0.491 0.000 1.103 152 M CB 1.016 33.451 32.600 -0.275 0.000 1.577 152 M HN 0.059 nan 8.290 nan 0.000 0.459 153 E N 0.543 120.163 120.200 -0.966 0.000 2.285 153 E HA 0.367 4.729 4.350 0.020 0.000 0.254 153 E C -0.800 175.706 176.600 -0.156 0.000 1.011 153 E CA -0.594 55.513 56.400 -0.489 0.000 0.873 153 E CB 0.627 30.038 29.700 -0.481 0.000 1.229 153 E HN 0.596 nan 8.360 nan 0.000 0.422 154 H N 0.310 119.396 119.070 0.025 0.000 2.852 154 H HA 0.032 4.596 4.556 0.015 0.000 0.362 154 H C -0.223 175.182 175.328 0.129 0.000 1.122 154 H CA -0.402 55.684 56.048 0.063 0.000 1.419 154 H CB 0.555 30.383 29.762 0.110 0.000 1.401 154 H HN 0.155 nan 8.280 nan 0.000 0.609 155 D N 1.249 121.800 120.400 0.252 0.000 2.423 155 D HA -0.036 4.616 4.640 0.020 0.000 0.238 155 D C -0.036 176.363 176.300 0.166 0.000 1.142 155 D CA 0.649 54.763 54.000 0.190 0.000 0.884 155 D CB 0.609 41.485 40.800 0.126 0.000 1.199 155 D HN 0.514 nan 8.370 nan 0.000 0.438 156 D N 1.187 121.668 120.400 0.135 0.000 2.757 156 D HA 0.048 4.700 4.640 0.020 0.000 0.249 156 D C 0.545 176.885 176.300 0.068 0.000 1.168 156 D CA -0.589 53.473 54.000 0.103 0.000 0.870 156 D CB 1.521 42.387 40.800 0.111 0.000 1.411 156 D HN -0.028 nan 8.370 nan 0.000 0.525 157 K N 2.531 122.964 120.400 0.055 0.000 2.152 157 K HA -0.129 4.203 4.320 0.020 0.000 0.206 157 K C 1.015 177.634 176.600 0.032 0.000 1.048 157 K CA 1.559 57.870 56.287 0.040 0.000 0.933 157 K CB 0.051 32.572 32.500 0.034 0.000 0.721 157 K HN 0.426 nan 8.250 nan 0.000 0.447 158 D N -0.172 120.247 120.400 0.032 0.000 2.183 158 D HA -0.089 4.563 4.640 0.020 0.000 0.203 158 D C 1.495 177.805 176.300 0.016 0.000 0.969 158 D CA 0.966 54.980 54.000 0.023 0.000 0.842 158 D CB 0.166 40.981 40.800 0.024 0.000 0.957 158 D HN 0.284 nan 8.370 nan 0.000 0.484 159 K N -0.426 119.985 120.400 0.018 0.000 2.186 159 K HA 0.033 4.365 4.320 0.020 0.000 0.202 159 K C 0.875 177.474 176.600 -0.001 0.000 1.052 159 K CA 0.452 56.738 56.287 -0.002 0.000 0.965 159 K CB 0.513 33.003 32.500 -0.017 0.000 0.746 159 K HN 0.248 nan 8.250 nan 0.000 0.457 160 c N -1.567 117.044 118.600 0.018 0.000 3.285 160 c HA 0.456 5.038 4.570 0.020 0.000 0.325 160 c C 0.413 174.521 174.090 0.031 0.000 1.304 160 c CA -1.195 55.148 56.329 0.023 0.000 1.319 160 c CB 1.850 44.379 42.510 0.031 0.000 1.640 160 c HN -0.004 nan 8.230 nan 0.000 0.477 161 K N -0.033 120.384 120.400 0.029 0.000 2.361 161 K HA 0.078 4.410 4.320 0.020 0.000 0.196 161 K C 0.802 177.421 176.600 0.031 0.000 1.039 161 K CA 0.361 56.664 56.287 0.027 0.000 1.001 161 K CB -0.355 32.158 32.500 0.021 0.000 0.795 161 K HN 0.813 nan 8.250 nan 0.000 0.495 162 C N 2.882 122.205 119.300 0.038 0.000 2.633 162 C HA 0.024 4.496 4.460 0.020 0.000 0.415 162 C C 0.907 175.918 174.990 0.036 0.000 1.393 162 C CA -0.190 58.850 59.018 0.037 0.000 1.700 162 C CB -0.671 27.097 27.740 0.047 0.000 2.541 162 C HN 0.413 nan 8.230 nan 0.000 0.603 163 D N 1.142 121.558 120.400 0.026 0.000 2.366 163 D HA 0.067 4.719 4.640 0.020 0.000 0.205 163 D C 1.533 177.842 176.300 0.015 0.000 1.022 163 D CA 0.816 54.829 54.000 0.021 0.000 0.868 163 D CB 0.275 41.084 40.800 0.016 0.000 0.953 163 D HN 0.774 nan 8.370 nan 0.000 0.514 164 T N -2.602 111.962 114.554 0.016 0.000 3.288 164 T HA 0.304 4.666 4.350 0.020 0.000 0.293 164 T C 0.490 175.197 174.700 0.011 0.000 1.008 164 T CA -0.469 61.638 62.100 0.012 0.000 0.929 164 T CB -0.898 67.979 68.868 0.016 0.000 1.152 164 T HN -0.038 nan 8.240 nan 0.000 0.517 165 C N 0.820 120.127 119.300 0.011 0.000 2.553 165 C HA 0.436 4.908 4.460 0.020 0.000 0.345 165 C C 2.392 177.357 174.990 -0.041 0.000 1.369 165 C CA -0.616 58.397 59.018 -0.008 0.000 2.447 165 C CB -0.380 27.374 27.740 0.023 0.000 2.358 165 C HN 0.589 nan 8.230 nan 0.000 0.676 166 I N 0.993 121.474 120.570 -0.149 0.000 2.194 166 I HA -0.213 3.970 4.170 0.020 0.000 0.246 166 I C 1.763 177.882 176.117 0.004 0.000 1.093 166 I CA 1.651 62.827 61.300 -0.206 0.000 1.355 166 I CB -0.241 37.362 38.000 -0.660 0.000 1.046 166 I HN 0.577 nan 8.210 nan 0.000 0.413 167 M N 0.345 119.951 119.600 0.009 0.000 2.571 167 M HA 0.143 4.635 4.480 0.020 0.000 0.235 167 M C 0.806 177.168 176.300 0.103 0.000 1.216 167 M CA 0.051 55.354 55.300 0.005 0.000 0.979 167 M CB -1.081 31.502 32.600 -0.030 0.000 1.616 167 M HN 0.008 nan 8.290 nan 0.000 0.469 168 S N 0.703 116.448 115.700 0.074 0.000 2.568 168 S HA 0.319 4.801 4.470 0.020 0.000 0.282 168 S C 1.523 176.048 174.600 -0.126 0.000 1.338 168 S CA 0.358 58.558 58.200 -0.000 0.000 1.045 168 S CB 0.863 64.051 63.200 -0.020 0.000 0.873 168 S HN 0.543 nan 8.310 nan 0.000 0.516 169 A N 4.585 127.230 122.820 -0.291 0.000 1.940 169 A HA 0.118 4.450 4.320 0.020 0.000 0.219 169 A C 0.695 178.039 177.584 -0.400 0.000 1.176 169 A CA 1.317 52.935 52.037 -0.698 0.000 0.631 169 A CB -0.295 18.498 19.000 -0.345 0.000 0.814 169 A HN 0.691 nan 8.150 nan 0.000 0.446 170 V N -0.741 119.042 119.914 -0.219 0.000 2.876 170 V HA 0.417 4.549 4.120 0.020 0.000 0.312 170 V C -0.012 175.993 176.094 -0.148 0.000 1.085 170 V CA -0.748 61.448 62.300 -0.172 0.000 0.945 170 V CB 1.869 33.628 31.823 -0.107 0.000 1.017 170 V HN 0.440 nan 8.190 nan 0.000 0.428 171 I N 2.714 123.186 120.570 -0.163 0.000 2.886 171 I HA 0.643 4.825 4.170 0.020 0.000 0.299 171 I C 0.343 176.423 176.117 -0.062 0.000 1.044 171 I CA 0.584 61.812 61.300 -0.120 0.000 1.310 171 I CB 1.652 39.561 38.000 -0.152 0.000 1.441 171 I HN 0.972 nan 8.210 nan 0.000 0.578 172 S N 2.012 117.700 115.700 -0.021 0.000 2.588 172 S HA 0.195 4.677 4.470 0.020 0.000 0.269 172 S C 0.054 174.672 174.600 0.030 0.000 1.157 172 S CA -0.154 58.046 58.200 0.001 0.000 0.824 172 S CB 1.175 64.373 63.200 -0.004 0.000 1.126 172 S HN 0.830 nan 8.310 nan 0.000 0.464 173 D N 1.188 121.606 120.400 0.031 0.000 2.182 173 D HA -0.209 4.443 4.640 0.020 0.000 0.201 173 D C 1.264 177.591 176.300 0.044 0.000 0.986 173 D CA 1.650 55.675 54.000 0.043 0.000 0.847 173 D CB -0.263 40.554 40.800 0.027 0.000 0.942 173 D HN 0.734 nan 8.370 nan 0.000 0.467 174 K N -0.138 120.281 120.400 0.031 0.000 2.504 174 K HA 0.012 4.344 4.320 0.020 0.000 0.199 174 K C 0.499 177.125 176.600 0.043 0.000 1.028 174 K CA -0.462 55.840 56.287 0.026 0.000 1.164 174 K CB -0.076 32.431 32.500 0.013 0.000 0.877 174 K HN 0.033 nan 8.250 nan 0.000 0.508 175 Q N 2.385 122.230 119.800 0.074 0.000 2.368 175 Q HA -0.082 4.271 4.340 0.020 0.000 0.331 175 Q C -0.474 175.613 176.000 0.146 0.000 1.086 175 Q CA 0.374 56.241 55.803 0.107 0.000 1.031 175 Q CB 0.705 29.533 28.738 0.149 0.000 1.125 175 Q HN 0.380 nan 8.270 nan 0.000 0.389 176 S N 2.633 118.393 115.700 0.100 0.000 2.654 176 S HA 0.359 4.841 4.470 0.020 0.000 0.283 176 S C 0.345 175.037 174.600 0.152 0.000 1.180 176 S CA -0.380 57.871 58.200 0.085 0.000 1.021 176 S CB 0.662 63.881 63.200 0.031 0.000 1.018 176 S HN 0.756 nan 8.310 nan 0.000 0.532 177 K N 2.851 123.347 120.400 0.160 0.000 2.458 177 K HA 0.268 4.601 4.320 0.020 0.000 0.194 177 K C -0.079 176.508 176.600 -0.022 0.000 1.024 177 K CA 0.064 56.462 56.287 0.185 0.000 1.108 177 K CB -0.329 32.301 32.500 0.216 0.000 0.846 177 K HN 0.456 nan 8.250 nan 0.000 0.518 178 L N 1.436 122.636 121.223 -0.038 0.000 2.343 178 L HA 0.385 4.737 4.340 0.020 0.000 0.275 178 L C -0.279 176.521 176.870 -0.117 0.000 1.056 178 L CA -1.203 53.613 54.840 -0.041 0.000 0.804 178 L CB 0.612 42.689 42.059 0.031 0.000 1.203 178 L HN -0.068 nan 8.230 nan 0.000 0.440 179 F N 0.381 120.343 119.950 0.019 0.000 2.384 179 F HA 0.205 4.743 4.527 0.018 0.000 0.338 179 F C 1.035 176.854 175.800 0.032 0.000 1.103 179 F CA -0.169 57.835 58.000 0.007 0.000 1.157 179 F CB 1.512 40.500 39.000 -0.020 0.000 1.167 179 F HN 0.508 nan 8.300 nan 0.000 0.529 180 S N 0.826 116.668 115.700 0.238 0.000 2.617 180 S HA 0.044 4.526 4.470 0.020 0.000 0.259 180 S C 0.884 175.575 174.600 0.153 0.000 1.301 180 S CA -0.358 57.935 58.200 0.155 0.000 0.984 180 S CB 0.787 64.063 63.200 0.126 0.000 0.954 180 S HN 0.725 nan 8.310 nan 0.000 0.572 181 D N -0.322 120.139 120.400 0.101 0.000 2.219 181 D HA -0.054 4.598 4.640 0.020 0.000 0.205 181 D C 1.669 177.998 176.300 0.048 0.000 0.970 181 D CA 1.097 55.145 54.000 0.079 0.000 0.851 181 D CB -0.393 40.434 40.800 0.045 0.000 0.943 181 D HN 0.574 nan 8.370 nan 0.000 0.488 182 c N -0.435 118.191 118.600 0.042 0.000 2.432 182 c HA -0.081 4.501 4.570 0.020 0.000 0.277 182 c C 2.901 177.006 174.090 0.025 0.000 1.249 182 c CA 1.078 57.389 56.329 -0.031 0.000 1.725 182 c CB -1.081 41.468 42.510 0.064 0.000 2.028 182 c HN 0.350 nan 8.230 nan 0.000 0.477 183 S N 0.479 116.286 115.700 0.178 0.000 2.368 183 S HA -0.161 4.321 4.470 0.020 0.000 0.225 183 S C 1.844 176.507 174.600 0.105 0.000 1.030 183 S CA 1.299 59.628 58.200 0.215 0.000 0.999 183 S CB -0.250 63.102 63.200 0.254 0.000 0.844 183 S HN 0.646 nan 8.310 nan 0.000 0.459 184 K N 0.945 121.416 120.400 0.117 0.000 2.057 184 K HA -0.096 4.236 4.320 0.020 0.000 0.207 184 K C 1.602 178.378 176.600 0.293 0.000 1.049 184 K CA 1.441 57.864 56.287 0.225 0.000 0.931 184 K CB -0.227 32.475 32.500 0.336 0.000 0.714 184 K HN 0.218 nan 8.250 nan 0.000 0.440 185 D N 0.179 120.657 120.400 0.130 0.000 2.144 185 D HA -0.140 4.512 4.640 0.020 0.000 0.199 185 D C 1.761 178.093 176.300 0.053 0.000 0.984 185 D CA 1.221 55.251 54.000 0.049 0.000 0.834 185 D CB -0.334 40.407 40.800 -0.097 0.000 0.955 185 D HN 0.277 nan 8.370 nan 0.000 0.465 186 Y N -0.691 119.659 120.300 0.084 0.000 2.224 186 Y HA -0.263 4.299 4.550 0.020 0.000 0.289 186 Y C 2.294 178.254 175.900 0.101 0.000 1.146 186 Y CA 0.771 58.910 58.100 0.065 0.000 1.182 186 Y CB -0.159 38.310 38.460 0.016 0.000 0.983 186 Y HN 0.006 nan 8.280 nan 0.000 0.524 187 Y N 1.129 121.472 120.300 0.072 0.000 2.242 187 Y HA -0.275 4.287 4.550 0.019 0.000 0.291 187 Y C 2.497 178.447 175.900 0.083 0.000 1.137 187 Y CA 1.678 59.736 58.100 -0.069 0.000 1.181 187 Y CB -0.600 37.586 38.460 -0.457 0.000 0.989 187 Y HN 0.131 nan 8.280 nan 0.000 0.527 188 Q N -0.129 119.762 119.800 0.151 0.000 2.084 188 Q HA -0.142 4.210 4.340 0.020 0.000 0.202 188 Q C 2.089 178.119 176.000 0.049 0.000 0.978 188 Q CA 2.730 58.628 55.803 0.159 0.000 0.844 188 Q CB -0.780 28.098 28.738 0.234 0.000 0.898 188 Q HN 0.436 nan 8.270 nan 0.000 0.426 189 T N 0.338 114.952 114.554 0.099 0.000 2.746 189 T HA -0.131 4.231 4.350 0.020 0.000 0.267 189 T C 1.298 176.056 174.700 0.096 0.000 1.039 189 T CA 1.295 63.452 62.100 0.095 0.000 1.142 189 T CB -0.529 68.426 68.868 0.145 0.000 0.866 189 T HN 0.371 nan 8.240 nan 0.000 0.444 190 F N 1.568 121.500 119.950 -0.031 0.000 2.134 190 F HA 0.039 4.578 4.527 0.021 0.000 0.299 190 F C 1.892 177.617 175.800 -0.124 0.000 1.097 190 F CA 1.013 58.980 58.000 -0.056 0.000 1.264 190 F CB -0.421 38.566 39.000 -0.021 0.000 1.001 190 F HN 0.051 nan 8.300 nan 0.000 0.479 191 L N -0.827 120.266 121.223 -0.216 0.000 2.141 191 L HA -0.183 4.169 4.340 0.020 0.000 0.209 191 L C 2.214 178.955 176.870 -0.215 0.000 1.094 191 L CA 1.559 56.215 54.840 -0.308 0.000 0.763 191 L CB -0.970 40.889 42.059 -0.333 0.000 0.908 191 L HN 0.149 nan 8.230 nan 0.000 0.437 192 T N -0.766 113.704 114.554 -0.140 0.000 2.851 192 T HA -0.044 4.318 4.350 0.020 0.000 0.262 192 T C 1.614 176.248 174.700 -0.110 0.000 1.043 192 T CA 1.071 63.113 62.100 -0.097 0.000 1.140 192 T CB -0.046 68.792 68.868 -0.050 0.000 0.872 192 T HN 0.276 nan 8.240 nan 0.000 0.446 193 N N 0.811 119.440 118.700 -0.117 0.000 2.409 193 N HA 0.029 4.781 4.740 0.020 0.000 0.174 193 N C 1.466 176.873 175.510 -0.172 0.000 1.037 193 N CA 0.664 53.650 53.050 -0.107 0.000 0.898 193 N CB 0.057 38.516 38.487 -0.048 0.000 1.010 193 N HN 0.335 nan 8.380 nan 0.000 0.445 194 D N 0.283 120.484 120.400 -0.332 0.000 2.995 194 D HA -0.028 4.624 4.640 0.020 0.000 0.289 194 D C -0.174 175.869 176.300 -0.428 0.000 1.116 194 D CA 0.241 53.982 54.000 -0.432 0.000 0.994 194 D CB -0.055 40.285 40.800 -0.768 0.000 1.209 194 D HN -0.096 nan 8.370 nan 0.000 0.458 195 N N 1.269 119.627 118.700 -0.570 0.000 2.688 195 N HA -0.113 4.639 4.740 0.020 0.000 0.258 195 N C -2.490 172.888 175.510 -0.220 0.000 1.016 195 N CA 0.232 53.076 53.050 -0.342 0.000 0.747 195 N CB -0.611 37.753 38.487 -0.204 0.000 0.895 195 N HN 0.201 nan 8.380 nan 0.000 0.543 196 P HA -0.011 nan 4.420 nan 0.000 0.265 196 P C 0.568 177.866 177.300 -0.002 0.000 1.193 196 P CA 0.060 63.124 63.100 -0.061 0.000 0.765 196 P CB 0.986 32.708 31.700 0.037 0.000 0.823 197 Q N 3.282 123.084 119.800 0.003 0.000 2.119 197 Q HA -0.154 4.198 4.340 0.020 0.000 0.201 197 Q C 1.977 178.004 176.000 0.045 0.000 0.972 197 Q CA 2.133 57.947 55.803 0.018 0.000 0.847 197 Q CB -1.275 27.467 28.738 0.006 0.000 0.903 197 Q HN 0.660 nan 8.270 nan 0.000 0.433 198 c N 0.005 118.637 118.600 0.054 0.000 2.419 198 c HA -0.041 4.541 4.570 0.020 0.000 0.281 198 c C 2.201 176.354 174.090 0.105 0.000 1.336 198 c CA 0.431 56.799 56.329 0.065 0.000 1.770 198 c CB -1.575 40.970 42.510 0.058 0.000 1.929 198 c HN 0.686 nan 8.230 nan 0.000 0.509 199 I N -1.592 119.058 120.570 0.134 0.000 3.684 199 I HA 0.227 4.409 4.170 0.020 0.000 0.304 199 I C 1.840 178.099 176.117 0.236 0.000 1.278 199 I CA 0.609 62.021 61.300 0.187 0.000 1.272 199 I CB -0.412 37.699 38.000 0.185 0.000 1.029 199 I HN 0.264 nan 8.210 nan 0.000 0.458 200 L N 0.736 122.068 121.223 0.180 0.000 2.416 200 L HA 0.185 4.537 4.340 0.020 0.000 0.216 200 L C 0.322 177.319 176.870 0.212 0.000 1.098 200 L CA 0.161 55.119 54.840 0.196 0.000 0.840 200 L CB -0.283 41.837 42.059 0.102 0.000 0.981 200 L HN 0.289 nan 8.230 nan 0.000 0.462 201 N N 1.927 120.698 118.700 0.118 0.000 2.401 201 N HA 0.254 5.006 4.740 0.020 0.000 0.255 201 N C 0.021 175.378 175.510 -0.256 0.000 1.110 201 N CA 0.038 53.071 53.050 -0.029 0.000 0.949 201 N CB 1.192 39.668 38.487 -0.018 0.000 1.110 201 N HN 0.015 nan 8.380 nan 0.000 0.490 202 A N 3.867 126.304 122.820 -0.639 0.000 2.386 202 A HA 0.420 4.752 4.320 0.020 0.000 0.248 202 A C -1.510 175.818 177.584 -0.427 0.000 1.082 202 A CA -0.773 50.589 52.037 -1.124 0.000 0.789 202 A CB -0.339 17.986 19.000 -1.124 0.000 1.025 202 A HN 0.432 nan 8.150 nan 0.000 0.490 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.029 63.100 -0.118 0.000 0.800 203 P CB 0.000 31.670 31.700 -0.051 0.000 0.726