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 1yvb_1_A DATA FIRST_RESID 0 DATA SEQUENCE FDHAAYDWRL HSGVTPVKDQ KNcGSCWAFS SIGSVESQYA IRKNKLITLS DATA SEQUENCE EQELVDcSFK NYGcNGGLIN NAFEDMIELG IcPDGDYPYV DAPNLcNIDR DATA SEQUENCE cTEKYGIKNY LSVPDNXKLK EALRFLGXXP ISISVAVSDD XFAFYKEGIF DATA SEQUENCE DGEcGDQLNH AVMLVGFGMY YYIIKNSWGQ QWGERGFINI ETDESGLMRK DATA SEQUENCE cGLGTDAFIP LIE 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 0 F HA 0.000 nan 4.527 nan 0.000 0.279 0 F C 0.000 175.893 175.800 0.155 0.000 0.967 0 F CA 0.000 58.079 58.000 0.131 0.000 1.383 0 F CB 0.000 39.012 39.000 0.020 0.000 1.145 1 D N 0.675 121.128 120.400 0.089 0.000 2.339 1 D HA 0.273 4.913 4.640 -0.000 0.000 0.241 1 D C 0.472 176.816 176.300 0.072 0.000 1.183 1 D CA 0.122 54.147 54.000 0.042 0.000 0.859 1 D CB 0.564 41.440 40.800 0.126 0.000 1.067 1 D HN 0.619 nan 8.370 nan 0.000 0.484 2 H N 2.720 121.596 119.070 -0.322 0.000 2.545 2 H HA 0.110 4.666 4.556 -0.000 0.000 0.282 2 H C 1.850 177.098 175.328 -0.133 0.000 1.020 2 H CA 1.057 56.907 56.048 -0.330 0.000 1.243 2 H CB 0.170 29.654 29.762 -0.463 0.000 1.377 2 H HN 0.524 nan 8.280 nan 0.000 0.581 3 A N 0.393 123.328 122.820 0.192 0.000 1.845 3 A HA 0.310 4.630 4.320 -0.000 0.000 0.215 3 A C 1.249 179.066 177.584 0.387 0.000 1.195 3 A CA 1.319 53.547 52.037 0.317 0.000 0.616 3 A CB -0.292 18.856 19.000 0.248 0.000 0.832 3 A HN 0.405 nan 8.150 nan 0.000 0.443 4 A N -3.022 120.054 122.820 0.427 0.000 2.566 4 A HA 0.601 4.921 4.320 -0.000 0.000 0.297 4 A C -1.468 176.172 177.584 0.093 0.000 1.059 4 A CA -0.231 51.988 52.037 0.303 0.000 0.691 4 A CB 0.811 19.852 19.000 0.069 0.000 1.282 4 A HN 1.106 nan 8.150 nan 0.000 0.401 5 Y N 1.184 121.116 120.300 -0.615 0.000 2.376 5 Y HA 0.531 5.081 4.550 -0.000 0.000 0.321 5 Y C -1.981 173.480 175.900 -0.731 0.000 1.189 5 Y CA -0.692 56.993 58.100 -0.692 0.000 1.069 5 Y CB 1.823 39.781 38.460 -0.837 0.000 1.292 5 Y HN 0.714 nan 8.280 nan 0.000 0.430 6 D N 4.608 124.444 120.400 -0.939 0.000 2.473 6 D HA 0.170 4.810 4.640 -0.000 0.000 0.253 6 D C -0.181 175.808 176.300 -0.518 0.000 1.233 6 D CA -0.425 53.234 54.000 -0.568 0.000 0.908 6 D CB 0.624 41.238 40.800 -0.310 0.000 1.170 6 D HN 0.696 nan 8.370 nan 0.000 0.558 7 W N 2.609 123.735 121.300 -0.291 0.000 2.387 7 W HA -0.060 4.600 4.660 -0.000 0.000 0.272 7 W C 2.102 178.583 176.519 -0.063 0.000 1.224 7 W CA 0.174 57.454 57.345 -0.110 0.000 1.210 7 W CB 0.101 29.561 29.460 -0.000 0.000 1.125 7 W HN 0.338 nan 8.180 nan 0.000 0.572 8 R N 0.005 120.549 120.500 0.074 0.000 2.241 8 R HA -0.098 4.242 4.340 -0.000 0.000 0.224 8 R C 1.215 177.469 176.300 -0.076 0.000 1.101 8 R CA 0.789 56.886 56.100 -0.005 0.000 0.995 8 R CB -0.414 29.802 30.300 -0.140 0.000 0.870 8 R HN 0.301 nan 8.270 nan 0.000 0.463 9 L N -0.982 120.137 121.223 -0.175 0.000 2.769 9 L HA 0.173 4.513 4.340 -0.000 0.000 0.240 9 L C -0.115 176.388 176.870 -0.612 0.000 1.163 9 L CA 0.025 54.646 54.840 -0.364 0.000 0.962 9 L CB 0.371 42.164 42.059 -0.445 0.000 1.258 9 L HN 0.130 nan 8.230 nan 0.000 0.513 10 H N -1.761 117.266 119.070 -0.071 0.000 2.767 10 H HA 0.208 4.764 4.556 -0.000 0.000 0.235 10 H C 0.478 175.937 175.328 0.218 0.000 1.256 10 H CA -0.390 55.672 56.048 0.023 0.000 0.957 10 H CB 0.638 30.317 29.762 -0.137 0.000 2.117 10 H HN 0.057 nan 8.280 nan 0.000 0.602 11 S N 0.241 116.060 115.700 0.198 0.000 3.614 11 S HA -0.199 4.271 4.470 -0.000 0.000 0.360 11 S C 1.496 176.225 174.600 0.215 0.000 1.023 11 S CA 0.795 59.100 58.200 0.175 0.000 1.114 11 S CB -1.216 62.067 63.200 0.138 0.000 0.907 11 S HN 0.902 nan 8.310 nan 0.000 0.470 12 G N -0.915 108.055 108.800 0.284 0.000 3.228 12 G HA2 0.454 4.413 3.960 -0.000 0.000 0.245 12 G HA3 0.454 4.413 3.960 -0.000 0.000 0.245 12 G C -0.057 174.884 174.900 0.069 0.000 1.051 12 G CA 0.199 45.379 45.100 0.133 0.000 0.809 12 G HN 0.524 nan 8.290 nan 0.000 0.531 13 V N 2.189 122.185 119.914 0.137 0.000 2.444 13 V HA 0.486 4.606 4.120 -0.000 0.000 0.294 13 V C 0.428 176.592 176.094 0.116 0.000 1.022 13 V CA -0.748 61.635 62.300 0.138 0.000 0.850 13 V CB 1.139 33.098 31.823 0.227 0.000 0.992 13 V HN 0.300 nan 8.190 nan 0.000 0.426 14 T N 3.333 117.936 114.554 0.081 0.000 2.847 14 T HA 0.561 4.911 4.350 -0.000 0.000 0.279 14 T C -2.506 172.240 174.700 0.077 0.000 0.984 14 T CA -1.872 60.262 62.100 0.057 0.000 0.988 14 T CB 1.008 69.883 68.868 0.011 0.000 1.040 14 T HN 0.435 nan 8.240 nan 0.000 0.528 15 P HA 0.167 nan 4.420 nan 0.000 0.266 15 P C -0.243 177.075 177.300 0.031 0.000 1.193 15 P CA -0.493 62.645 63.100 0.064 0.000 0.770 15 P CB 0.259 31.984 31.700 0.042 0.000 0.836 16 V N 2.952 122.872 119.914 0.010 0.000 2.649 16 V HA 0.235 4.355 4.120 -0.000 0.000 0.292 16 V C 0.020 176.099 176.094 -0.026 0.000 1.055 16 V CA 0.211 62.470 62.300 -0.069 0.000 1.023 16 V CB 0.300 32.012 31.823 -0.186 0.000 0.992 16 V HN 0.437 nan 8.190 nan 0.000 0.480 17 K N 3.721 124.105 120.400 -0.027 0.000 2.380 17 K HA 0.584 4.904 4.320 -0.000 0.000 0.243 17 K C -1.379 175.149 176.600 -0.121 0.000 1.071 17 K CA -0.897 55.389 56.287 -0.002 0.000 0.942 17 K CB 1.040 33.627 32.500 0.145 0.000 1.324 17 K HN 0.739 nan 8.250 nan 0.000 0.517 18 D N 0.890 121.181 120.400 -0.182 0.000 2.788 18 D HA 0.031 4.671 4.640 -0.000 0.000 0.247 18 D C 0.072 176.075 176.300 -0.495 0.000 1.236 18 D CA -0.346 53.489 54.000 -0.276 0.000 0.898 18 D CB 1.579 42.332 40.800 -0.079 0.000 1.401 18 D HN 0.588 nan 8.370 nan 0.000 0.549 19 Q N 2.721 122.057 119.800 -0.774 0.000 2.311 19 Q HA 0.041 4.381 4.340 -0.000 0.000 0.203 19 Q C 0.200 176.180 176.000 -0.033 0.000 0.954 19 Q CA 0.444 55.846 55.803 -0.668 0.000 0.885 19 Q CB 0.130 28.447 28.738 -0.702 0.000 0.963 19 Q HN 0.453 nan 8.270 nan 0.000 0.471 20 K N 0.521 120.867 120.400 -0.089 0.000 1.860 20 K HA -0.294 4.026 4.320 -0.000 0.000 0.320 20 K C -0.229 176.335 176.600 -0.059 0.000 1.716 20 K CA 1.296 57.556 56.287 -0.045 0.000 0.609 20 K CB -1.292 31.239 32.500 0.052 0.000 0.915 20 K HN 0.424 nan 8.250 nan 0.000 0.766 21 N N 0.821 119.504 118.700 -0.029 0.000 2.605 21 N HA 0.277 5.017 4.740 -0.000 0.000 0.258 21 N C -1.320 174.195 175.510 0.009 0.000 1.156 21 N CA 0.070 53.098 53.050 -0.036 0.000 1.008 21 N CB 0.067 38.532 38.487 -0.037 0.000 1.354 21 N HN 0.454 nan 8.380 nan 0.000 0.509 22 c N 1.963 120.579 118.600 0.028 0.000 3.193 22 c HA 0.287 4.856 4.570 -0.000 0.000 0.443 22 c C 0.283 174.439 174.090 0.110 0.000 0.949 22 c CA -0.755 55.626 56.329 0.085 0.000 1.110 22 c CB 0.008 42.598 42.510 0.133 0.000 1.558 22 c HN 0.673 nan 8.230 nan 0.000 0.643 23 G N 4.052 112.938 108.800 0.144 0.000 3.209 23 G HA2 0.432 4.392 3.960 -0.000 0.000 0.274 23 G HA3 0.432 4.392 3.960 -0.000 0.000 0.274 23 G C 0.658 175.714 174.900 0.261 0.000 0.850 23 G CA 0.464 45.679 45.100 0.191 0.000 1.907 23 G HN 1.674 nan 8.290 nan 0.000 0.591 24 S N -0.625 115.149 115.700 0.123 0.000 2.624 24 S HA 0.018 4.488 4.470 -0.000 0.000 0.246 24 S C 1.881 176.331 174.600 -0.250 0.000 1.072 24 S CA 0.028 58.108 58.200 -0.200 0.000 1.045 24 S CB -0.803 62.356 63.200 -0.067 0.000 0.851 24 S HN 0.728 nan 8.310 nan 0.000 0.480 25 C N 0.733 120.007 119.300 -0.045 0.000 2.413 25 C HA -0.055 4.404 4.460 -0.000 0.000 0.276 25 C C 2.714 177.622 174.990 -0.135 0.000 1.248 25 C CA 0.607 59.574 59.018 -0.085 0.000 1.742 25 C CB -2.050 25.571 27.740 -0.199 0.000 2.017 25 C HN 0.899 nan 8.230 nan 0.000 0.481 26 W N 2.546 123.809 121.300 -0.061 0.000 2.331 26 W HA -0.064 4.596 4.660 -0.000 0.000 0.291 26 W C 2.090 178.511 176.519 -0.162 0.000 1.214 26 W CA 1.510 58.777 57.345 -0.130 0.000 1.228 26 W CB -1.338 28.050 29.460 -0.121 0.000 1.135 26 W HN 0.505 nan 8.180 nan 0.000 0.537 27 A N 0.522 122.850 122.820 -0.821 0.000 1.903 27 A HA 0.047 4.367 4.320 -0.000 0.000 0.213 27 A C 1.828 179.097 177.584 -0.524 0.000 1.185 27 A CA 0.883 52.427 52.037 -0.822 0.000 0.628 27 A CB -1.316 16.878 19.000 -1.344 0.000 0.830 27 A HN 0.142 nan 8.150 nan 0.000 0.446 28 F N 0.398 120.068 119.950 -0.466 0.000 2.171 28 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 28 F C 2.945 178.595 175.800 -0.250 0.000 1.090 28 F CA 1.582 59.378 58.000 -0.340 0.000 1.293 28 F CB -0.396 38.408 39.000 -0.327 0.000 1.013 28 F HN 0.258 nan 8.300 nan 0.000 0.486 29 S N -0.575 115.083 115.700 -0.071 0.000 2.348 29 S HA -0.187 4.283 4.470 -0.000 0.000 0.221 29 S C 2.365 176.929 174.600 -0.060 0.000 1.033 29 S CA 1.794 59.948 58.200 -0.076 0.000 1.010 29 S CB -0.542 62.598 63.200 -0.100 0.000 0.891 29 S HN 0.326 nan 8.310 nan 0.000 0.442 30 S N 1.614 117.224 115.700 -0.151 0.000 2.363 30 S HA -0.077 4.393 4.470 -0.000 0.000 0.218 30 S C 1.832 176.464 174.600 0.053 0.000 1.035 30 S CA 1.717 59.814 58.200 -0.171 0.000 1.043 30 S CB -0.730 62.199 63.200 -0.452 0.000 0.986 30 S HN 0.529 nan 8.310 nan 0.000 0.423 31 I N 1.602 122.119 120.570 -0.087 0.000 2.248 31 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 31 I C 2.586 178.673 176.117 -0.051 0.000 1.107 31 I CA 1.187 62.434 61.300 -0.089 0.000 1.373 31 I CB -0.757 37.092 38.000 -0.251 0.000 1.055 31 I HN 0.416 nan 8.210 nan 0.000 0.418 32 G N -0.585 108.183 108.800 -0.053 0.000 2.422 32 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 32 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 32 G C 1.748 176.659 174.900 0.018 0.000 1.146 32 G CA 0.917 46.004 45.100 -0.022 0.000 0.769 32 G HN 0.355 nan 8.290 nan 0.000 0.547 33 S N -0.212 115.528 115.700 0.067 0.000 2.383 33 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 33 S C 2.645 177.280 174.600 0.057 0.000 1.026 33 S CA 1.467 59.717 58.200 0.083 0.000 0.981 33 S CB -0.186 63.136 63.200 0.204 0.000 0.818 33 S HN 0.502 nan 8.310 nan 0.000 0.472 34 V N 0.264 120.237 119.914 0.099 0.000 2.591 34 V HA 0.009 4.129 4.120 -0.000 0.000 0.249 34 V C 1.764 177.969 176.094 0.185 0.000 1.053 34 V CA 1.262 63.641 62.300 0.132 0.000 1.068 34 V CB -0.839 31.084 31.823 0.165 0.000 0.689 34 V HN 0.345 nan 8.190 nan 0.000 0.462 35 E N 1.281 121.521 120.200 0.066 0.000 2.077 35 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 35 E C 2.426 179.062 176.600 0.061 0.000 0.989 35 E CA 1.622 58.037 56.400 0.025 0.000 0.800 35 E CB -0.286 29.382 29.700 -0.053 0.000 0.746 35 E HN 0.629 nan 8.360 nan 0.000 0.452 36 S N 0.649 116.357 115.700 0.012 0.000 2.382 36 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 36 S C 1.896 176.438 174.600 -0.097 0.000 1.027 36 S CA 0.877 59.044 58.200 -0.055 0.000 0.991 36 S CB -0.082 63.051 63.200 -0.111 0.000 0.823 36 S HN 0.209 nan 8.310 nan 0.000 0.469 37 Q N -0.280 119.482 119.800 -0.063 0.000 2.167 37 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 37 Q C 1.688 177.608 176.000 -0.134 0.000 0.970 37 Q CA 1.271 56.995 55.803 -0.133 0.000 0.855 37 Q CB -0.394 28.258 28.738 -0.143 0.000 0.911 37 Q HN 0.647 nan 8.270 nan 0.000 0.438 38 Y N 0.241 120.508 120.300 -0.056 0.000 2.220 38 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 38 Y C 2.322 178.208 175.900 -0.022 0.000 1.129 38 Y CA 1.144 59.231 58.100 -0.021 0.000 1.161 38 Y CB -0.392 38.060 38.460 -0.013 0.000 0.997 38 Y HN 0.117 nan 8.280 nan 0.000 0.522 39 A N -0.356 122.526 122.820 0.102 0.000 2.015 39 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 39 A C 2.119 179.724 177.584 0.036 0.000 1.163 39 A CA 1.494 53.569 52.037 0.063 0.000 0.646 39 A CB -0.815 18.214 19.000 0.048 0.000 0.806 39 A HN 0.493 nan 8.150 nan 0.000 0.448 40 I N -1.550 119.002 120.570 -0.030 0.000 2.494 40 I HA -0.079 4.091 4.170 -0.000 0.000 0.250 40 I C 2.492 178.602 176.117 -0.013 0.000 1.112 40 I CA 0.577 61.855 61.300 -0.036 0.000 1.438 40 I CB -0.116 37.746 38.000 -0.230 0.000 1.111 40 I HN 0.152 nan 8.210 nan 0.000 0.431 41 R N 0.728 121.189 120.500 -0.065 0.000 2.146 41 R HA 0.118 4.458 4.340 -0.000 0.000 0.206 41 R C 1.707 177.980 176.300 -0.045 0.000 1.049 41 R CA 0.644 56.705 56.100 -0.065 0.000 1.029 41 R CB -0.252 29.970 30.300 -0.130 0.000 0.949 41 R HN 0.210 nan 8.270 nan 0.000 0.471 42 K N 0.489 120.863 120.400 -0.043 0.000 2.354 42 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 42 K C 0.098 176.735 176.600 0.062 0.000 1.038 42 K CA -0.050 56.246 56.287 0.016 0.000 1.052 42 K CB -0.121 32.415 32.500 0.059 0.000 0.861 42 K HN 0.089 nan 8.250 nan 0.000 0.535 43 N N 1.279 120.016 118.700 0.062 0.000 2.754 43 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 43 N C -0.934 174.624 175.510 0.081 0.000 1.093 43 N CA 0.595 53.687 53.050 0.069 0.000 0.699 43 N CB -0.639 37.885 38.487 0.060 0.000 1.016 43 N HN -0.017 nan 8.380 nan 0.000 0.552 44 K N 0.792 121.249 120.400 0.095 0.000 2.316 44 K HA 0.627 4.947 4.320 -0.000 0.000 0.251 44 K C -1.361 175.280 176.600 0.068 0.000 0.934 44 K CA -0.894 55.453 56.287 0.100 0.000 0.802 44 K CB 1.185 33.797 32.500 0.186 0.000 1.171 44 K HN 0.221 nan 8.250 nan 0.000 0.426 45 L N 6.882 128.117 121.223 0.019 0.000 2.401 45 L HA 0.466 4.806 4.340 -0.000 0.000 0.263 45 L C -1.140 175.675 176.870 -0.091 0.000 1.004 45 L CA -0.709 54.122 54.840 -0.016 0.000 0.881 45 L CB 0.551 42.610 42.059 -0.000 0.000 1.219 45 L HN 0.688 nan 8.230 nan 0.000 0.441 46 I N 2.250 122.712 120.570 -0.179 0.000 2.846 46 I HA 0.665 4.835 4.170 -0.000 0.000 0.307 46 I C -0.547 175.408 176.117 -0.269 0.000 1.053 46 I CA -0.544 60.566 61.300 -0.316 0.000 1.050 46 I CB 1.859 39.439 38.000 -0.700 0.000 1.239 46 I HN 0.502 nan 8.210 nan 0.000 0.439 47 T N 3.671 118.074 114.554 -0.252 0.000 2.815 47 T HA 0.664 5.014 4.350 -0.000 0.000 0.289 47 T C -0.087 174.478 174.700 -0.225 0.000 1.000 47 T CA -0.708 61.277 62.100 -0.192 0.000 0.958 47 T CB 1.146 69.943 68.868 -0.118 0.000 0.944 47 T HN 0.592 nan 8.240 nan 0.000 0.442 48 L N 2.029 123.109 121.223 -0.237 0.000 2.469 48 L HA 0.575 4.915 4.340 -0.000 0.000 0.253 48 L C 0.930 177.672 176.870 -0.214 0.000 1.143 48 L CA -1.080 53.626 54.840 -0.224 0.000 0.804 48 L CB 1.280 43.210 42.059 -0.215 0.000 1.214 48 L HN 0.743 nan 8.230 nan 0.000 0.476 49 S N 0.005 115.581 115.700 -0.207 0.000 2.404 49 S HA 0.115 4.585 4.470 -0.000 0.000 0.309 49 S C 0.843 175.224 174.600 -0.365 0.000 1.076 49 S CA -0.727 57.325 58.200 -0.246 0.000 1.095 49 S CB 0.334 63.404 63.200 -0.216 0.000 0.972 49 S HN 0.617 nan 8.310 nan 0.000 0.484 50 E N 3.497 123.429 120.200 -0.446 0.000 2.427 50 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 50 E C 1.367 177.750 176.600 -0.361 0.000 1.028 50 E CA 0.201 56.261 56.400 -0.567 0.000 0.864 50 E CB -0.002 29.034 29.700 -1.107 0.000 0.813 50 E HN 0.661 nan 8.360 nan 0.000 0.514 51 Q N 2.085 121.757 119.800 -0.212 0.000 2.016 51 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 51 Q C 2.039 177.780 176.000 -0.431 0.000 0.978 51 Q CA 1.927 57.657 55.803 -0.121 0.000 0.833 51 Q CB -0.129 28.647 28.738 0.063 0.000 0.895 51 Q HN 0.390 nan 8.270 nan 0.000 0.427 52 E N -0.698 118.852 120.200 -1.084 0.000 2.086 52 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 52 E C 1.842 178.213 176.600 -0.382 0.000 1.012 52 E CA 1.455 57.202 56.400 -1.089 0.000 0.812 52 E CB -0.281 28.798 29.700 -1.035 0.000 0.743 52 E HN 0.361 nan 8.360 nan 0.000 0.453 53 L N 0.239 121.270 121.223 -0.319 0.000 2.046 53 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 53 L C 2.322 179.187 176.870 -0.008 0.000 1.077 53 L CA 1.252 55.995 54.840 -0.162 0.000 0.747 53 L CB -0.365 41.562 42.059 -0.221 0.000 0.896 53 L HN 0.081 nan 8.230 nan 0.000 0.432 54 V N -0.398 119.478 119.914 -0.063 0.000 2.358 54 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 54 V C 2.181 178.385 176.094 0.183 0.000 1.047 54 V CA 1.895 64.266 62.300 0.119 0.000 1.035 54 V CB -0.648 31.207 31.823 0.054 0.000 0.658 54 V HN 0.440 nan 8.190 nan 0.000 0.452 55 D N -0.274 120.193 120.400 0.112 0.000 2.091 55 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 55 D C 1.890 178.325 176.300 0.225 0.000 0.980 55 D CA 1.741 55.850 54.000 0.182 0.000 0.831 55 D CB -0.403 40.530 40.800 0.222 0.000 0.987 55 D HN 0.479 nan 8.370 nan 0.000 0.460 56 c N 0.370 119.020 118.600 0.083 0.000 2.626 56 c HA 0.226 4.796 4.570 -0.000 0.000 0.266 56 c C 1.337 175.173 174.090 -0.423 0.000 1.317 56 c CA -0.676 55.579 56.329 -0.124 0.000 1.716 56 c CB -1.035 41.378 42.510 -0.162 0.000 1.819 56 c HN 0.072 nan 8.230 nan 0.000 0.578 57 S N 1.080 116.712 115.700 -0.114 0.000 2.642 57 S HA 0.336 4.806 4.470 -0.000 0.000 0.309 57 S C 0.527 175.114 174.600 -0.023 0.000 1.125 57 S CA -0.480 57.633 58.200 -0.145 0.000 1.055 57 S CB -0.502 62.699 63.200 0.001 0.000 1.157 57 S HN 0.428 nan 8.310 nan 0.000 0.513 58 F N 2.924 122.824 119.950 -0.083 0.000 2.771 58 F HA 0.233 4.760 4.527 -0.000 0.000 0.299 58 F C 1.856 177.533 175.800 -0.204 0.000 1.177 58 F CA -0.047 57.887 58.000 -0.110 0.000 1.450 58 F CB -0.575 38.390 39.000 -0.057 0.000 1.114 58 F HN 0.432 nan 8.300 nan 0.000 0.587 59 K N 0.332 120.659 120.400 -0.122 0.000 2.202 59 K HA 0.056 4.376 4.320 -0.000 0.000 0.201 59 K C 0.498 176.786 176.600 -0.520 0.000 1.051 59 K CA 0.500 56.636 56.287 -0.252 0.000 0.977 59 K CB 0.120 32.484 32.500 -0.226 0.000 0.792 59 K HN 0.192 nan 8.250 nan 0.000 0.469 60 N N -1.590 116.762 118.700 -0.580 0.000 2.566 60 N HA 0.183 4.923 4.740 -0.000 0.000 0.299 60 N C -0.942 174.073 175.510 -0.826 0.000 1.277 60 N CA -0.518 52.002 53.050 -0.883 0.000 0.965 60 N CB 0.459 38.213 38.487 -1.222 0.000 1.142 60 N HN -0.075 nan 8.380 nan 0.000 0.596 61 Y N 0.160 120.303 120.300 -0.261 0.000 2.617 61 Y HA 0.341 4.891 4.550 -0.000 0.000 0.328 61 Y C 1.155 177.121 175.900 0.111 0.000 0.946 61 Y CA -0.458 57.613 58.100 -0.048 0.000 1.241 61 Y CB 0.301 38.725 38.460 -0.058 0.000 1.226 61 Y HN 0.768 nan 8.280 nan 0.000 0.582 62 G N 0.345 109.354 108.800 0.348 0.000 2.684 62 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.342 62 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.342 62 G C 1.294 176.510 174.900 0.527 0.000 1.316 62 G CA 0.774 46.169 45.100 0.491 0.000 0.994 62 G HN 0.480 nan 8.290 nan 0.000 0.541 63 c N 1.471 120.265 118.600 0.324 0.000 2.503 63 c HA 0.159 4.729 4.570 -0.000 0.000 0.285 63 c C 1.584 175.822 174.090 0.246 0.000 1.473 63 c CA 0.682 57.172 56.329 0.268 0.000 1.708 63 c CB -1.585 41.020 42.510 0.160 0.000 1.638 63 c HN 0.499 nan 8.230 nan 0.000 0.585 64 N N 0.821 119.678 118.700 0.262 0.000 2.389 64 N HA 0.334 5.074 4.740 -0.000 0.000 0.260 64 N C 0.562 176.191 175.510 0.198 0.000 1.191 64 N CA 0.732 53.890 53.050 0.180 0.000 0.885 64 N CB 0.605 39.150 38.487 0.097 0.000 1.162 64 N HN 0.572 nan 8.380 nan 0.000 0.512 65 G N -0.973 108.006 108.800 0.298 0.000 2.663 65 G HA2 0.305 4.265 3.960 -0.000 0.000 0.686 65 G HA3 0.305 4.265 3.960 -0.000 0.000 0.686 65 G C -0.373 174.379 174.900 -0.247 0.000 1.288 65 G CA -0.590 44.619 45.100 0.181 0.000 0.836 65 G HN 0.553 nan 8.290 nan 0.000 0.584 66 G N -1.405 107.069 108.800 -0.543 0.000 2.328 66 G HA2 0.647 4.607 3.960 -0.000 0.000 0.295 66 G HA3 0.647 4.607 3.960 -0.000 0.000 0.295 66 G C -1.258 173.308 174.900 -0.556 0.000 1.413 66 G CA -0.382 44.089 45.100 -1.048 0.000 0.817 66 G HN 1.242 nan 8.290 nan 0.000 0.546 67 L N 0.496 121.413 121.223 -0.509 0.000 2.342 67 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 67 L C 1.316 178.015 176.870 -0.285 0.000 1.008 67 L CA -1.011 53.669 54.840 -0.266 0.000 0.818 67 L CB 2.070 43.999 42.059 -0.217 0.000 1.296 67 L HN 0.578 nan 8.230 nan 0.000 0.427 68 I N 1.252 121.685 120.570 -0.228 0.000 2.142 68 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 68 I C 2.003 177.638 176.117 -0.803 0.000 1.078 68 I CA 2.037 63.086 61.300 -0.417 0.000 1.343 68 I CB -0.224 37.644 38.000 -0.220 0.000 1.046 68 I HN 0.839 nan 8.210 nan 0.000 0.405 69 N N 0.560 118.708 118.700 -0.920 0.000 2.364 69 N HA -0.196 4.544 4.740 -0.000 0.000 0.183 69 N C 1.436 176.587 175.510 -0.598 0.000 1.022 69 N CA 1.238 53.666 53.050 -1.036 0.000 0.883 69 N CB -0.426 37.461 38.487 -0.999 0.000 0.965 69 N HN 0.280 nan 8.380 nan 0.000 0.438 70 N N 0.539 118.970 118.700 -0.449 0.000 2.216 70 N HA 0.045 4.784 4.740 -0.000 0.000 0.183 70 N C 1.720 177.038 175.510 -0.320 0.000 1.017 70 N CA 1.141 53.991 53.050 -0.333 0.000 0.861 70 N CB -0.522 37.748 38.487 -0.362 0.000 0.986 70 N HN 0.445 nan 8.380 nan 0.000 0.428 71 A N 1.012 123.608 122.820 -0.373 0.000 1.851 71 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 71 A C 1.886 179.325 177.584 -0.240 0.000 1.195 71 A CA 1.187 53.077 52.037 -0.244 0.000 0.622 71 A CB -1.028 17.828 19.000 -0.241 0.000 0.831 71 A HN 0.142 nan 8.150 nan 0.000 0.444 72 F N 0.052 119.790 119.950 -0.354 0.000 2.126 72 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 72 F C 2.306 177.952 175.800 -0.256 0.000 1.096 72 F CA 1.522 59.286 58.000 -0.393 0.000 1.255 72 F CB -1.162 37.331 39.000 -0.846 0.000 0.997 72 F HN 0.288 nan 8.300 nan 0.000 0.479 73 E N 0.567 120.710 120.200 -0.094 0.000 2.035 73 E HA -0.221 4.129 4.350 -0.000 0.000 0.204 73 E C 1.989 178.584 176.600 -0.009 0.000 1.025 73 E CA 1.962 58.368 56.400 0.010 0.000 0.835 73 E CB -0.397 29.277 29.700 -0.043 0.000 0.764 73 E HN 0.196 nan 8.360 nan 0.000 0.457 74 D N -0.694 119.665 120.400 -0.068 0.000 2.182 74 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 74 D C 1.965 178.230 176.300 -0.057 0.000 0.986 74 D CA 0.963 54.912 54.000 -0.086 0.000 0.847 74 D CB -0.173 40.545 40.800 -0.136 0.000 0.942 74 D HN 0.313 nan 8.370 nan 0.000 0.467 75 M N -0.023 119.568 119.600 -0.015 0.000 2.108 75 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 75 M C 2.315 178.625 176.300 0.016 0.000 1.066 75 M CA 1.145 56.452 55.300 0.012 0.000 1.107 75 M CB -0.213 32.434 32.600 0.078 0.000 1.356 75 M HN 0.007 nan 8.290 nan 0.000 0.406 76 I N -0.221 120.370 120.570 0.035 0.000 2.179 76 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 76 I C 2.401 178.522 176.117 0.007 0.000 1.088 76 I CA 1.480 62.800 61.300 0.034 0.000 1.357 76 I CB -0.549 37.488 38.000 0.062 0.000 1.051 76 I HN 0.368 nan 8.210 nan 0.000 0.409 77 E N 0.910 121.104 120.200 -0.010 0.000 2.031 77 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 77 E C 2.304 178.880 176.600 -0.040 0.000 0.994 77 E CA 1.176 57.560 56.400 -0.027 0.000 0.800 77 E CB -0.034 29.639 29.700 -0.045 0.000 0.752 77 E HN 0.354 nan 8.360 nan 0.000 0.447 78 L N 0.589 121.775 121.223 -0.062 0.000 1.915 78 L HA -0.139 4.201 4.340 -0.000 0.000 0.225 78 L C 1.419 178.269 176.870 -0.034 0.000 1.084 78 L CA 1.080 55.880 54.840 -0.066 0.000 0.788 78 L CB -1.335 40.670 42.059 -0.091 0.000 0.892 78 L HN 0.306 nan 8.230 nan 0.000 0.434 79 G N -0.098 108.705 108.800 0.005 0.000 3.603 79 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.442 79 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.442 79 G C -0.744 174.158 174.900 0.005 0.000 1.051 79 G CA -0.273 44.837 45.100 0.017 0.000 1.221 79 G HN 0.131 nan 8.290 nan 0.000 0.467 80 I N 0.350 120.930 120.570 0.017 0.000 2.693 80 I HA 0.414 4.584 4.170 -0.000 0.000 0.303 80 I C 0.827 176.961 176.117 0.028 0.000 1.025 80 I CA -1.142 60.145 61.300 -0.021 0.000 1.086 80 I CB 1.584 39.535 38.000 -0.081 0.000 1.268 80 I HN 0.713 nan 8.210 nan 0.000 0.440 81 c N 5.497 124.106 118.600 0.015 0.000 2.595 81 c HA 0.350 4.920 4.570 -0.000 0.000 0.384 81 c C -2.063 172.040 174.090 0.022 0.000 1.289 81 c CA -0.622 55.752 56.329 0.075 0.000 2.372 81 c CB 0.330 42.926 42.510 0.144 0.000 2.593 81 c HN 0.513 nan 8.230 nan 0.000 0.639 82 P HA 0.088 nan 4.420 nan 0.000 0.271 82 P C 0.045 177.335 177.300 -0.016 0.000 1.216 82 P CA 0.296 63.361 63.100 -0.059 0.000 0.776 82 P CB 0.462 32.135 31.700 -0.045 0.000 0.881 83 D N 1.595 121.963 120.400 -0.054 0.000 2.392 83 D HA -0.061 4.579 4.640 -0.000 0.000 0.228 83 D C 1.643 177.963 176.300 0.033 0.000 1.003 83 D CA 0.704 54.700 54.000 -0.006 0.000 0.917 83 D CB -1.013 39.757 40.800 -0.050 0.000 0.890 83 D HN 0.452 nan 8.370 nan 0.000 0.532 84 G N 0.136 108.946 108.800 0.017 0.000 2.551 84 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.216 84 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.216 84 G C 1.152 176.076 174.900 0.041 0.000 1.137 84 G CA 0.148 45.262 45.100 0.023 0.000 0.798 84 G HN 0.221 nan 8.290 nan 0.000 0.536 85 D N -1.597 118.841 120.400 0.062 0.000 2.423 85 D HA 0.080 4.720 4.640 -0.000 0.000 0.208 85 D C -0.376 175.979 176.300 0.093 0.000 1.068 85 D CA -0.024 54.012 54.000 0.061 0.000 0.860 85 D CB 0.758 41.596 40.800 0.063 0.000 0.992 85 D HN 0.374 nan 8.370 nan 0.000 0.504 86 Y N 1.513 121.811 120.300 -0.003 0.000 2.662 86 Y HA 0.265 4.815 4.550 -0.000 0.000 0.358 86 Y C -2.667 173.239 175.900 0.010 0.000 1.041 86 Y CA -2.265 55.835 58.100 -0.000 0.000 1.184 86 Y CB 1.504 39.960 38.460 -0.007 0.000 1.114 86 Y HN -0.239 nan 8.280 nan 0.000 0.650 87 P HA -0.115 nan 4.420 nan 0.000 0.267 87 P C -1.098 176.341 177.300 0.231 0.000 1.200 87 P CA 0.443 63.651 63.100 0.179 0.000 0.772 87 P CB 0.482 32.243 31.700 0.102 0.000 0.855 88 Y N 3.138 123.479 120.300 0.068 0.000 2.309 88 Y HA 0.328 4.877 4.550 -0.000 0.000 0.327 88 Y C 0.981 176.924 175.900 0.073 0.000 1.172 88 Y CA 0.197 58.334 58.100 0.061 0.000 1.280 88 Y CB 0.482 38.983 38.460 0.067 0.000 1.234 88 Y HN 0.261 nan 8.280 nan 0.000 0.512 89 V N 0.919 120.492 119.914 -0.569 0.000 5.482 89 V HA 0.123 4.243 4.120 -0.000 0.000 0.110 89 V C 1.374 177.158 176.094 -0.517 0.000 0.967 89 V CA 0.527 62.602 62.300 -0.375 0.000 1.266 89 V CB -0.240 31.490 31.823 -0.155 0.000 2.022 89 V HN 0.739 nan 8.190 nan 0.000 0.536 90 D N 2.939 123.282 120.400 -0.096 0.000 6.735 90 D HA -0.287 4.353 4.640 -0.000 0.000 0.195 90 D C 0.922 177.198 176.300 -0.039 0.000 1.843 90 D CA 1.820 55.799 54.000 -0.035 0.000 0.923 90 D CB -0.887 39.905 40.800 -0.012 0.000 0.780 90 D HN 1.287 nan 8.370 nan 0.000 0.727 91 A N 1.581 124.361 122.820 -0.067 0.000 2.567 91 A HA 0.271 4.591 4.320 -0.000 0.000 0.240 91 A C -1.985 175.582 177.584 -0.028 0.000 1.053 91 A CA -0.743 51.266 52.037 -0.047 0.000 0.755 91 A CB -0.251 18.713 19.000 -0.060 0.000 0.978 91 A HN 0.108 nan 8.150 nan 0.000 0.507 92 P HA 0.134 nan 4.420 nan 0.000 0.264 92 P C -0.528 176.775 177.300 0.005 0.000 1.183 92 P CA 0.581 63.683 63.100 0.003 0.000 0.763 92 P CB 0.299 32.000 31.700 0.000 0.000 0.807 93 N N 2.211 120.926 118.700 0.025 0.000 2.648 93 N HA 0.217 4.957 4.740 -0.000 0.000 0.272 93 N C -1.538 174.012 175.510 0.066 0.000 1.118 93 N CA -0.359 52.712 53.050 0.036 0.000 0.973 93 N CB 0.701 39.216 38.487 0.046 0.000 1.565 93 N HN 0.128 nan 8.380 nan 0.000 0.542 94 L N 1.692 122.946 121.223 0.052 0.000 2.397 94 L HA 0.382 4.722 4.340 -0.000 0.000 0.271 94 L C 0.819 177.756 176.870 0.112 0.000 1.148 94 L CA -0.810 54.073 54.840 0.073 0.000 0.825 94 L CB 0.833 42.917 42.059 0.042 0.000 1.117 94 L HN 0.640 nan 8.230 nan 0.000 0.456 95 c N 4.265 122.966 118.600 0.169 0.000 2.637 95 c HA 0.270 4.840 4.570 -0.000 0.000 0.418 95 c C 0.183 174.374 174.090 0.170 0.000 1.319 95 c CA -0.323 56.144 56.329 0.231 0.000 1.949 95 c CB -0.044 42.633 42.510 0.277 0.000 2.639 95 c HN 0.888 nan 8.230 nan 0.000 0.594 96 N N 4.471 123.283 118.700 0.187 0.000 2.571 96 N HA 0.210 4.950 4.740 -0.000 0.000 0.286 96 N C 0.345 175.951 175.510 0.160 0.000 1.138 96 N CA -0.457 52.651 53.050 0.096 0.000 0.859 96 N CB 1.133 39.602 38.487 -0.031 0.000 1.414 96 N HN 0.825 nan 8.380 nan 0.000 0.529 97 I N 0.288 120.933 120.570 0.125 0.000 2.193 97 I HA 0.024 4.194 4.170 -0.000 0.000 0.240 97 I C 0.468 176.636 176.117 0.084 0.000 1.084 97 I CA 0.967 62.334 61.300 0.113 0.000 1.365 97 I CB -0.329 37.704 38.000 0.055 0.000 1.064 97 I HN 0.266 nan 8.210 nan 0.000 0.410 98 D N 2.358 122.786 120.400 0.047 0.000 2.662 98 D HA -0.047 4.593 4.640 -0.000 0.000 0.228 98 D C 0.802 177.112 176.300 0.017 0.000 1.093 98 D CA 0.073 54.090 54.000 0.029 0.000 1.075 98 D CB -0.264 40.546 40.800 0.017 0.000 1.122 98 D HN 0.531 nan 8.370 nan 0.000 0.475 99 R N 0.434 120.954 120.500 0.032 0.000 2.629 99 R HA 0.293 4.632 4.340 -0.000 0.000 0.408 99 R C -0.954 175.362 176.300 0.027 0.000 1.057 99 R CA -0.350 55.748 56.100 -0.004 0.000 1.119 99 R CB -0.048 30.201 30.300 -0.086 0.000 1.403 99 R HN 0.553 nan 8.270 nan 0.000 0.576 100 c N -3.479 115.146 118.600 0.042 0.000 3.302 100 c HA 0.386 4.956 4.570 -0.000 0.000 0.347 100 c C 1.497 175.607 174.090 0.034 0.000 1.218 100 c CA -0.799 55.558 56.329 0.047 0.000 1.234 100 c CB 1.641 44.198 42.510 0.080 0.000 1.551 100 c HN 0.173 nan 8.230 nan 0.000 0.501 101 T N 1.123 115.695 114.554 0.030 0.000 2.652 101 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 101 T C 0.428 175.131 174.700 0.005 0.000 1.039 101 T CA 2.393 64.504 62.100 0.017 0.000 1.153 101 T CB -0.285 68.594 68.868 0.019 0.000 0.863 101 T HN 0.994 nan 8.240 nan 0.000 0.428 102 E N 0.005 120.212 120.200 0.010 0.000 2.314 102 E HA 0.540 4.890 4.350 -0.000 0.000 0.272 102 E C -1.469 175.104 176.600 -0.045 0.000 0.884 102 E CA -1.081 55.290 56.400 -0.049 0.000 0.753 102 E CB 1.743 31.378 29.700 -0.108 0.000 1.213 102 E HN 0.019 nan 8.360 nan 0.000 0.432 103 K N 1.744 122.080 120.400 -0.106 0.000 2.123 103 K HA 0.395 4.715 4.320 -0.000 0.000 0.248 103 K C -1.210 175.249 176.600 -0.235 0.000 0.969 103 K CA -0.971 55.287 56.287 -0.048 0.000 0.882 103 K CB 1.074 33.566 32.500 -0.014 0.000 1.080 103 K HN 0.437 nan 8.250 nan 0.000 0.441 104 Y N -0.278 119.973 120.300 -0.080 0.000 2.341 104 Y HA 0.472 5.022 4.550 -0.000 0.000 0.338 104 Y C 0.568 176.459 175.900 -0.015 0.000 0.965 104 Y CA -0.495 57.544 58.100 -0.100 0.000 1.108 104 Y CB 2.093 40.332 38.460 -0.369 0.000 1.180 104 Y HN 0.767 nan 8.280 nan 0.000 0.458 105 G N 2.178 111.081 108.800 0.172 0.000 3.176 105 G HA2 0.758 4.718 3.960 -0.000 0.000 0.272 105 G HA3 0.758 4.718 3.960 -0.000 0.000 0.272 105 G C -1.256 173.748 174.900 0.173 0.000 1.349 105 G CA -0.980 44.205 45.100 0.141 0.000 0.953 105 G HN 0.672 nan 8.290 nan 0.000 0.559 106 I N -3.414 117.211 120.570 0.090 0.000 3.002 106 I HA 0.644 4.814 4.170 -0.000 0.000 0.310 106 I C 0.497 176.623 176.117 0.014 0.000 1.087 106 I CA -1.229 60.094 61.300 0.039 0.000 1.017 106 I CB 2.485 40.478 38.000 -0.013 0.000 1.226 106 I HN 0.219 nan 8.210 nan 0.000 0.443 107 K N 1.234 121.625 120.400 -0.015 0.000 2.211 107 K HA 0.265 4.585 4.320 -0.000 0.000 0.201 107 K C 0.169 176.764 176.600 -0.009 0.000 1.052 107 K CA 0.692 56.970 56.287 -0.016 0.000 0.973 107 K CB -0.496 31.982 32.500 -0.036 0.000 0.766 107 K HN 0.782 nan 8.250 nan 0.000 0.466 108 N N -1.490 117.204 118.700 -0.010 0.000 3.576 108 N HA 0.042 4.782 4.740 -0.000 0.000 0.264 108 N C -1.985 173.537 175.510 0.021 0.000 1.356 108 N CA -0.605 52.452 53.050 0.011 0.000 0.797 108 N CB 0.382 38.832 38.487 -0.063 0.000 1.568 108 N HN -0.070 nan 8.380 nan 0.000 0.405 109 Y N -0.302 119.926 120.300 -0.120 0.000 2.562 109 Y HA 0.777 5.327 4.550 -0.000 0.000 0.345 109 Y C -1.250 174.645 175.900 -0.009 0.000 1.045 109 Y CA -1.195 56.808 58.100 -0.161 0.000 1.028 109 Y CB 0.683 38.954 38.460 -0.315 0.000 1.297 109 Y HN 0.562 nan 8.280 nan 0.000 0.463 110 L N 0.443 121.705 121.223 0.066 0.000 2.354 110 L HA 0.916 5.256 4.340 -0.000 0.000 0.264 110 L C -0.524 176.489 176.870 0.238 0.000 1.008 110 L CA -0.873 53.993 54.840 0.044 0.000 0.819 110 L CB 2.358 44.415 42.059 -0.004 0.000 1.339 110 L HN 0.741 nan 8.230 nan 0.000 0.420 111 S N 1.214 117.016 115.700 0.170 0.000 2.525 111 S HA 0.710 5.180 4.470 -0.000 0.000 0.278 111 S C -0.439 174.135 174.600 -0.043 0.000 1.234 111 S CA -0.550 57.675 58.200 0.040 0.000 1.058 111 S CB 1.100 64.317 63.200 0.029 0.000 0.983 111 S HN 0.550 nan 8.310 nan 0.000 0.495 112 V N 6.453 126.299 119.914 -0.113 0.000 2.394 112 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 112 V C -2.276 173.773 176.094 -0.074 0.000 1.031 112 V CA -2.110 60.153 62.300 -0.062 0.000 0.881 112 V CB 0.848 32.651 31.823 -0.033 0.000 0.982 112 V HN 0.743 nan 8.190 nan 0.000 0.451 113 P HA 0.063 nan 4.420 nan 0.000 0.267 113 P C 0.586 177.877 177.300 -0.015 0.000 1.205 113 P CA -0.100 62.987 63.100 -0.022 0.000 0.765 113 P CB 0.410 32.110 31.700 0.001 0.000 0.828 114 D N 2.204 122.593 120.400 -0.018 0.000 2.417 114 D HA -0.125 4.515 4.640 -0.000 0.000 0.240 114 D C -0.021 176.293 176.300 0.023 0.000 1.062 114 D CA 0.493 54.490 54.000 -0.006 0.000 0.959 114 D CB -0.283 40.514 40.800 -0.006 0.000 0.877 114 D HN 0.389 nan 8.370 nan 0.000 0.528 118 L N 1.359 122.638 121.223 0.092 0.000 1.997 118 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 118 L C 2.223 179.208 176.870 0.191 0.000 1.074 118 L CA 1.886 56.790 54.840 0.108 0.000 0.763 118 L CB -0.471 41.616 42.059 0.047 0.000 0.890 118 L HN 0.185 nan 8.230 nan 0.000 0.434 119 K N -0.206 120.315 120.400 0.202 0.000 2.032 119 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 119 K C 2.041 178.662 176.600 0.034 0.000 1.048 119 K CA 1.819 58.182 56.287 0.126 0.000 0.927 119 K CB -0.253 32.108 32.500 -0.231 0.000 0.712 119 K HN 0.373 nan 8.250 nan 0.000 0.441 120 E N 0.837 121.059 120.200 0.037 0.000 2.038 120 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 120 E C 2.017 178.598 176.600 -0.033 0.000 1.000 120 E CA 1.275 57.639 56.400 -0.060 0.000 0.803 120 E CB -0.097 29.697 29.700 0.157 0.000 0.750 120 E HN 0.291 nan 8.360 nan 0.000 0.448 121 A N 1.363 124.219 122.820 0.060 0.000 1.859 121 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 121 A C 2.309 179.944 177.584 0.086 0.000 1.198 121 A CA 1.732 53.816 52.037 0.079 0.000 0.629 121 A CB -1.056 17.990 19.000 0.076 0.000 0.830 121 A HN 0.392 nan 8.150 nan 0.000 0.446 122 L N -1.414 119.893 121.223 0.139 0.000 2.013 122 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 122 L C 2.852 179.837 176.870 0.192 0.000 1.073 122 L CA 2.020 57.016 54.840 0.260 0.000 0.753 122 L CB -0.365 41.926 42.059 0.386 0.000 0.890 122 L HN 0.434 nan 8.230 nan 0.000 0.432 123 R N -0.210 120.133 120.500 -0.262 0.000 2.083 123 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 123 R C 1.751 177.446 176.300 -1.008 0.000 1.137 123 R CA 2.021 57.525 56.100 -0.994 0.000 0.951 123 R CB -0.375 28.843 30.300 -1.805 0.000 0.851 123 R HN 0.286 nan 8.270 nan 0.000 0.434 124 F N -2.038 117.804 119.950 -0.180 0.000 2.694 124 F HA 0.218 4.745 4.527 -0.000 0.000 0.292 124 F C 1.314 177.134 175.800 0.033 0.000 1.121 124 F CA -0.166 57.788 58.000 -0.076 0.000 1.352 124 F CB 0.146 39.067 39.000 -0.133 0.000 1.107 124 F HN -0.083 nan 8.300 nan 0.000 0.597 125 L N -0.699 120.626 121.223 0.169 0.000 2.286 125 L HA 0.524 4.864 4.340 -0.000 0.000 0.203 125 L C 1.161 178.023 176.870 -0.015 0.000 1.068 125 L CA 0.840 55.728 54.840 0.081 0.000 0.811 125 L CB -0.873 41.221 42.059 0.058 0.000 0.989 125 L HN 0.169 nan 8.230 nan 0.000 0.467 130 I N 0.326 120.938 120.570 0.070 0.000 2.441 130 I HA 0.419 4.589 4.170 -0.000 0.000 0.295 130 I C 0.111 176.289 176.117 0.101 0.000 0.994 130 I CA -0.608 60.744 61.300 0.087 0.000 1.144 130 I CB 2.141 40.181 38.000 0.067 0.000 1.314 130 I HN 0.183 nan 8.210 nan 0.000 0.445 131 S N 6.746 122.547 115.700 0.168 0.000 2.439 131 S HA 0.551 5.021 4.470 -0.000 0.000 0.282 131 S C -0.216 174.460 174.600 0.127 0.000 1.170 131 S CA -0.452 57.840 58.200 0.153 0.000 1.054 131 S CB -0.011 63.329 63.200 0.234 0.000 0.956 131 S HN 0.472 nan 8.310 nan 0.000 0.490 132 I N 0.773 121.370 120.570 0.046 0.000 3.002 132 I HA 0.809 4.979 4.170 -0.000 0.000 0.310 132 I C -0.103 176.006 176.117 -0.013 0.000 1.087 132 I CA -0.989 60.319 61.300 0.013 0.000 1.017 132 I CB 2.278 40.262 38.000 -0.027 0.000 1.226 132 I HN 0.506 nan 8.210 nan 0.000 0.443 133 S N 2.538 118.233 115.700 -0.009 0.000 2.681 133 S HA 0.890 5.360 4.470 -0.000 0.000 0.299 133 S C -0.610 173.973 174.600 -0.030 0.000 1.113 133 S CA -0.660 57.528 58.200 -0.020 0.000 1.013 133 S CB 2.062 65.271 63.200 0.015 0.000 1.076 133 S HN 0.932 nan 8.310 nan 0.000 0.534 134 V N -0.473 119.419 119.914 -0.038 0.000 3.177 134 V HA 0.668 4.788 4.120 -0.000 0.000 0.287 134 V C -1.306 174.751 176.094 -0.062 0.000 1.465 134 V CA -0.405 61.869 62.300 -0.043 0.000 1.020 134 V CB 1.948 33.738 31.823 -0.055 0.000 1.152 134 V HN 1.508 nan 8.190 nan 0.000 0.448 135 A N 4.445 127.238 122.820 -0.046 0.000 2.279 135 A HA 0.729 5.049 4.320 -0.000 0.000 0.306 135 A C -0.333 177.176 177.584 -0.125 0.000 1.300 135 A CA 0.039 52.050 52.037 -0.045 0.000 0.925 135 A CB 0.596 19.604 19.000 0.013 0.000 1.152 135 A HN 1.781 nan 8.150 nan 0.000 0.544 136 V N 1.836 121.628 119.914 -0.205 0.000 2.612 136 V HA 0.885 5.005 4.120 -0.000 0.000 0.301 136 V C 0.237 176.295 176.094 -0.060 0.000 1.046 136 V CA 0.009 62.097 62.300 -0.353 0.000 0.946 136 V CB 1.053 32.471 31.823 -0.675 0.000 1.003 136 V HN 1.121 nan 8.190 nan 0.000 0.459 137 S N 1.315 117.073 115.700 0.098 0.000 2.806 137 S HA 0.495 4.965 4.470 -0.000 0.000 0.315 137 S C 0.404 175.186 174.600 0.302 0.000 1.127 137 S CA -0.431 57.892 58.200 0.204 0.000 0.918 137 S CB 1.702 65.057 63.200 0.259 0.000 1.240 137 S HN 0.715 nan 8.310 nan 0.000 0.552 138 D N 1.149 121.732 120.400 0.304 0.000 2.117 138 D HA -0.032 4.608 4.640 -0.000 0.000 0.198 138 D C 0.157 176.804 176.300 0.577 0.000 0.982 138 D CA 1.089 55.328 54.000 0.399 0.000 0.828 138 D CB -0.373 40.647 40.800 0.366 0.000 0.967 138 D HN 0.549 nan 8.370 nan 0.000 0.464 142 A N 0.021 123.289 122.820 0.747 0.000 2.225 142 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 142 A C 1.131 178.941 177.584 0.376 0.000 1.164 142 A CA 1.524 53.932 52.037 0.619 0.000 0.710 142 A CB -1.101 17.973 19.000 0.122 0.000 0.780 142 A HN 0.435 nan 8.150 nan 0.000 0.473 143 F N -2.603 117.625 119.950 0.462 0.000 2.678 143 F HA 0.238 4.765 4.527 -0.000 0.000 0.305 143 F C 0.612 176.520 175.800 0.179 0.000 1.090 143 F CA -1.097 57.074 58.000 0.286 0.000 1.272 143 F CB -0.212 38.915 39.000 0.211 0.000 1.060 143 F HN 0.309 nan 8.300 nan 0.000 0.576 144 Y N 2.297 122.687 120.300 0.150 0.000 2.805 144 Y HA -0.022 4.528 4.550 -0.000 0.000 0.337 144 Y C 1.116 176.840 175.900 -0.294 0.000 1.252 144 Y CA 0.183 58.214 58.100 -0.115 0.000 1.515 144 Y CB 0.620 38.814 38.460 -0.443 0.000 1.305 144 Y HN -0.082 nan 8.280 nan 0.000 0.600 145 K N 3.680 123.527 120.400 -0.921 0.000 2.412 145 K HA 0.161 4.481 4.320 -0.000 0.000 0.201 145 K C -0.589 175.394 176.600 -1.027 0.000 1.275 145 K CA 0.854 56.677 56.287 -0.774 0.000 0.910 145 K CB 0.627 32.912 32.500 -0.359 0.000 1.346 145 K HN 0.901 nan 8.250 nan 0.000 0.490 146 E N -1.353 118.168 120.200 -1.131 0.000 2.427 146 E HA 0.468 4.818 4.350 -0.000 0.000 0.279 146 E C -0.356 176.077 176.600 -0.279 0.000 1.120 146 E CA -0.726 55.270 56.400 -0.673 0.000 0.869 146 E CB 0.857 30.358 29.700 -0.333 0.000 1.393 146 E HN 0.102 nan 8.360 nan 0.000 0.443 147 G N 0.331 109.092 108.800 -0.064 0.000 0.000 147 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.000 147 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.000 147 G C -0.531 174.430 174.900 0.102 0.000 0.000 147 G CA -0.401 44.699 45.100 -0.001 0.000 0.000 147 G HN 1.122 nan 8.290 nan 0.000 0.000 148 I N 1.075 121.635 120.570 -0.017 0.000 2.260 148 I HA 0.561 4.731 4.170 -0.000 0.000 0.297 148 I C 0.598 176.797 176.117 0.137 0.000 1.143 148 I CA -0.959 60.328 61.300 -0.022 0.000 1.271 148 I CB -0.434 37.487 38.000 -0.131 0.000 1.461 148 I HN 0.621 nan 8.210 nan 0.000 0.530 149 F N 8.101 128.074 119.950 0.038 0.000 2.602 149 F HA 0.095 4.622 4.527 -0.000 0.000 0.367 149 F C 0.368 176.210 175.800 0.069 0.000 1.126 149 F CA 0.445 58.476 58.000 0.053 0.000 1.321 149 F CB 0.468 39.403 39.000 -0.110 0.000 1.094 149 F HN 0.703 nan 8.300 nan 0.000 0.594 150 D N 1.847 121.801 120.400 -0.743 0.000 2.704 150 D HA 0.236 4.876 4.640 -0.000 0.000 0.291 150 D C 0.462 176.328 176.300 -0.724 0.000 1.610 150 D CA -0.240 53.451 54.000 -0.515 0.000 0.807 150 D CB -0.560 40.150 40.800 -0.150 0.000 1.233 150 D HN 0.716 nan 8.370 nan 0.000 0.445 151 G N 0.193 108.088 108.800 -1.507 0.000 2.583 151 G HA2 0.202 4.162 3.960 -0.000 0.000 0.275 151 G HA3 0.202 4.162 3.960 -0.000 0.000 0.275 151 G C 0.016 174.804 174.900 -0.187 0.000 1.342 151 G CA -0.652 44.051 45.100 -0.661 0.000 1.030 151 G HN 0.220 nan 8.290 nan 0.000 0.520 152 E N -1.311 118.933 120.200 0.074 0.000 2.413 152 E HA 0.172 4.522 4.350 -0.000 0.000 0.263 152 E C 0.078 176.864 176.600 0.311 0.000 1.015 152 E CA -0.272 56.228 56.400 0.166 0.000 0.916 152 E CB 0.573 30.362 29.700 0.149 0.000 0.947 152 E HN 0.304 nan 8.360 nan 0.000 0.440 153 c N 2.280 121.028 118.600 0.246 0.000 2.517 153 c HA 0.493 5.063 4.570 -0.000 0.000 0.357 153 c C 1.222 175.416 174.090 0.173 0.000 1.485 153 c CA -0.509 55.971 56.329 0.251 0.000 2.148 153 c CB 0.503 43.127 42.510 0.191 0.000 2.019 153 c HN 0.874 nan 8.230 nan 0.000 0.576 154 G N 0.244 109.112 108.800 0.113 0.000 2.557 154 G HA2 0.287 4.247 3.960 -0.000 0.000 0.292 154 G HA3 0.287 4.247 3.960 -0.000 0.000 0.292 154 G C 0.193 175.133 174.900 0.066 0.000 1.237 154 G CA -0.039 45.106 45.100 0.075 0.000 0.978 154 G HN 0.751 nan 8.290 nan 0.000 0.498 155 D N -0.878 119.554 120.400 0.054 0.000 2.120 155 D HA 0.037 4.677 4.640 -0.000 0.000 0.202 155 D C 1.292 177.617 176.300 0.040 0.000 0.972 155 D CA 1.200 55.229 54.000 0.048 0.000 0.837 155 D CB 0.251 41.076 40.800 0.043 0.000 0.989 155 D HN 0.638 nan 8.370 nan 0.000 0.469 156 Q N -0.677 119.144 119.800 0.034 0.000 2.553 156 Q HA 0.413 4.753 4.340 -0.000 0.000 0.293 156 Q C -0.944 175.071 176.000 0.025 0.000 1.038 156 Q CA -0.850 54.971 55.803 0.030 0.000 0.777 156 Q CB 1.341 30.096 28.738 0.028 0.000 1.487 156 Q HN -0.079 nan 8.270 nan 0.000 0.426 157 L N 2.648 123.886 121.223 0.024 0.000 2.559 157 L HA 0.040 4.379 4.340 -0.000 0.000 0.274 157 L C 0.669 177.556 176.870 0.027 0.000 1.205 157 L CA 0.291 55.142 54.840 0.020 0.000 0.907 157 L CB -0.145 41.928 42.059 0.023 0.000 1.153 157 L HN 0.892 nan 8.230 nan 0.000 0.490 158 N N 0.527 119.245 118.700 0.031 0.000 1.952 158 N HA -0.019 4.720 4.740 -0.000 0.000 0.231 158 N C -0.040 175.542 175.510 0.120 0.000 1.378 158 N CA -0.255 52.831 53.050 0.060 0.000 0.828 158 N CB 0.519 39.035 38.487 0.047 0.000 1.097 158 N HN 0.598 nan 8.380 nan 0.000 0.476 159 H N 0.969 120.009 119.070 -0.050 0.000 2.622 159 H HA 0.787 5.343 4.556 -0.000 0.000 0.363 159 H C -1.264 174.026 175.328 -0.062 0.000 1.151 159 H CA -0.401 55.612 56.048 -0.058 0.000 1.184 159 H CB 2.038 31.709 29.762 -0.152 0.000 1.643 159 H HN 0.303 nan 8.280 nan 0.000 0.531 160 A N 4.075 126.504 122.820 -0.651 0.000 2.288 160 A HA 0.660 4.980 4.320 -0.000 0.000 0.320 160 A C -0.619 176.636 177.584 -0.548 0.000 1.217 160 A CA 0.049 51.838 52.037 -0.413 0.000 0.840 160 A CB 0.076 18.964 19.000 -0.187 0.000 1.179 160 A HN 0.690 nan 8.150 nan 0.000 0.504 161 V N 0.015 119.759 119.914 -0.283 0.000 3.084 161 V HA 0.773 4.893 4.120 -0.000 0.000 0.311 161 V C -0.317 175.727 176.094 -0.083 0.000 1.311 161 V CA -1.114 61.063 62.300 -0.205 0.000 1.062 161 V CB 1.566 33.300 31.823 -0.148 0.000 1.113 161 V HN 0.814 nan 8.190 nan 0.000 0.468 162 M N 1.134 120.711 119.600 -0.039 0.000 2.393 162 M HA 0.570 5.050 4.480 -0.000 0.000 0.316 162 M C -1.458 174.887 176.300 0.074 0.000 1.087 162 M CA -0.540 54.774 55.300 0.024 0.000 0.937 162 M CB 2.223 34.841 32.600 0.029 0.000 1.668 162 M HN 0.664 nan 8.290 nan 0.000 0.438 163 L N 4.681 125.958 121.223 0.090 0.000 2.264 163 L HA 0.350 4.690 4.340 -0.000 0.000 0.287 163 L C 0.462 177.453 176.870 0.200 0.000 1.039 163 L CA -0.424 54.495 54.840 0.131 0.000 0.829 163 L CB 0.964 43.060 42.059 0.063 0.000 1.211 163 L HN 0.705 nan 8.230 nan 0.000 0.427 164 V N 0.900 120.970 119.914 0.260 0.000 3.342 164 V HA 0.713 4.832 4.120 -0.000 0.000 0.322 164 V C 0.545 176.824 176.094 0.309 0.000 1.370 164 V CA 0.383 62.865 62.300 0.304 0.000 1.170 164 V CB -0.569 31.446 31.823 0.321 0.000 1.101 164 V HN 0.861 nan 8.190 nan 0.000 0.442 165 G N 0.685 109.654 108.800 0.282 0.000 2.369 165 G HA2 0.376 4.336 3.960 -0.000 0.000 0.295 165 G HA3 0.376 4.336 3.960 -0.000 0.000 0.295 165 G C -1.318 173.700 174.900 0.197 0.000 1.298 165 G CA -0.329 44.825 45.100 0.091 0.000 0.940 165 G HN 1.090 nan 8.290 nan 0.000 0.536 166 F N -1.131 118.892 119.950 0.122 0.000 2.591 166 F HA 0.922 5.449 4.527 -0.000 0.000 0.309 166 F C 0.301 175.938 175.800 -0.273 0.000 1.098 166 F CA -0.673 57.292 58.000 -0.059 0.000 0.937 166 F CB 1.543 40.470 39.000 -0.122 0.000 1.250 166 F HN 1.103 nan 8.300 nan 0.000 0.447 167 G N 2.231 110.660 108.800 -0.618 0.000 3.042 167 G HA2 0.761 4.721 3.960 -0.000 0.000 0.278 167 G HA3 0.761 4.721 3.960 -0.000 0.000 0.278 167 G C -1.801 172.561 174.900 -0.896 0.000 1.371 167 G CA -1.101 43.495 45.100 -0.841 0.000 1.009 167 G HN 0.798 nan 8.290 nan 0.000 0.523 168 M N -0.105 119.269 119.600 -0.378 0.000 2.365 168 M HA 0.475 4.955 4.480 -0.000 0.000 0.288 168 M C -2.238 174.060 176.300 -0.003 0.000 1.152 168 M CA -0.627 54.553 55.300 -0.199 0.000 0.948 168 M CB 1.855 34.304 32.600 -0.251 0.000 1.729 168 M HN 0.579 nan 8.290 nan 0.000 0.487 169 Y N 3.369 123.721 120.300 0.086 0.000 2.528 169 Y HA 0.769 5.318 4.550 -0.000 0.000 0.335 169 Y C -0.543 175.426 175.900 0.115 0.000 1.093 169 Y CA -0.193 57.912 58.100 0.009 0.000 1.134 169 Y CB 1.604 40.009 38.460 -0.092 0.000 1.253 169 Y HN 0.613 nan 8.280 nan 0.000 0.478 170 Y N -2.043 118.334 120.300 0.129 0.000 2.677 170 Y HA 0.631 5.181 4.550 -0.000 0.000 0.334 170 Y C -2.358 173.590 175.900 0.079 0.000 1.196 170 Y CA -2.242 55.914 58.100 0.095 0.000 1.059 170 Y CB 0.668 39.206 38.460 0.131 0.000 1.315 170 Y HN 0.464 nan 8.280 nan 0.000 0.455 171 Y N 1.906 122.463 120.300 0.428 0.000 2.419 171 Y HA 0.681 5.231 4.550 -0.000 0.000 0.328 171 Y C -0.075 176.067 175.900 0.403 0.000 1.162 171 Y CA -1.302 57.011 58.100 0.356 0.000 1.174 171 Y CB 1.661 40.290 38.460 0.281 0.000 1.228 171 Y HN 0.547 nan 8.280 nan 0.000 0.473 172 I N 4.661 125.541 120.570 0.515 0.000 2.330 172 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 172 I C -0.692 175.637 176.117 0.353 0.000 1.001 172 I CA -0.283 61.253 61.300 0.394 0.000 1.193 172 I CB 0.782 38.954 38.000 0.287 0.000 1.345 172 I HN 0.350 nan 8.210 nan 0.000 0.461 173 I N 6.191 126.959 120.570 0.330 0.000 2.441 173 I HA 0.336 4.506 4.170 -0.000 0.000 0.295 173 I C -0.080 176.213 176.117 0.293 0.000 0.994 173 I CA -0.782 60.677 61.300 0.265 0.000 1.144 173 I CB 2.077 40.186 38.000 0.182 0.000 1.314 173 I HN 0.523 nan 8.210 nan 0.000 0.445 174 K N 6.096 126.586 120.400 0.150 0.000 2.240 174 K HA 0.341 4.660 4.320 -0.000 0.000 0.271 174 K C -0.821 175.659 176.600 -0.199 0.000 1.018 174 K CA -0.356 55.837 56.287 -0.157 0.000 0.874 174 K CB 1.093 33.535 32.500 -0.096 0.000 1.098 174 K HN 0.664 nan 8.250 nan 0.000 0.458 175 N N 0.643 119.175 118.700 -0.280 0.000 2.538 175 N HA 0.169 4.909 4.740 -0.000 0.000 0.292 175 N C -0.307 174.983 175.510 -0.367 0.000 1.262 175 N CA -0.612 52.214 53.050 -0.373 0.000 0.976 175 N CB 0.925 39.055 38.487 -0.595 0.000 1.161 175 N HN 0.570 nan 8.380 nan 0.000 0.598 176 S N -0.641 114.784 115.700 -0.458 0.000 2.809 176 S HA 0.248 4.718 4.470 -0.000 0.000 0.248 176 S C -0.748 173.727 174.600 -0.208 0.000 1.071 176 S CA -0.753 57.233 58.200 -0.358 0.000 1.059 176 S CB -0.260 62.671 63.200 -0.448 0.000 0.923 176 S HN 0.542 nan 8.310 nan 0.000 0.516 177 W N 2.602 123.703 121.300 -0.330 0.000 3.015 177 W HA 0.634 5.294 4.660 -0.000 0.000 0.429 177 W C 1.150 177.583 176.519 -0.143 0.000 0.976 177 W CA -0.491 56.667 57.345 -0.312 0.000 2.086 177 W CB -0.700 28.462 29.460 -0.496 0.000 1.125 177 W HN 0.677 nan 8.180 nan 0.000 0.721 178 G N 0.896 109.736 108.800 0.067 0.000 2.757 178 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.638 178 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.638 178 G C 0.510 175.484 174.900 0.125 0.000 1.344 178 G CA -0.382 44.763 45.100 0.075 0.000 0.855 178 G HN 0.209 nan 8.290 nan 0.000 0.537 179 Q N -0.516 119.346 119.800 0.105 0.000 2.424 179 Q HA 0.034 4.374 4.340 -0.000 0.000 0.204 179 Q C 2.323 178.402 176.000 0.131 0.000 0.933 179 Q CA 0.737 56.609 55.803 0.116 0.000 0.929 179 Q CB 0.168 28.959 28.738 0.088 0.000 1.037 179 Q HN 0.537 nan 8.270 nan 0.000 0.511 180 Q N -0.315 119.570 119.800 0.141 0.000 2.187 180 Q HA -0.083 4.257 4.340 -0.000 0.000 0.199 180 Q C 0.294 176.387 176.000 0.155 0.000 0.957 180 Q CA 0.532 56.407 55.803 0.120 0.000 0.857 180 Q CB -0.089 28.711 28.738 0.102 0.000 0.929 180 Q HN 0.327 nan 8.270 nan 0.000 0.453 181 W N 1.538 122.879 121.300 0.067 0.000 2.190 181 W HA 0.353 5.013 4.660 -0.000 0.000 0.330 181 W C 1.060 177.641 176.519 0.103 0.000 1.299 181 W CA 1.475 58.882 57.345 0.104 0.000 1.215 181 W CB 0.255 29.838 29.460 0.205 0.000 1.147 181 W HN 0.436 nan 8.180 nan 0.000 0.563 182 G N 3.744 111.952 108.800 -0.986 0.000 2.581 182 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.289 182 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.289 182 G C -0.359 174.355 174.900 -0.310 0.000 1.303 182 G CA 0.077 44.676 45.100 -0.836 0.000 0.931 182 G HN 0.718 nan 8.290 nan 0.000 0.555 183 E N 1.883 122.025 120.200 -0.096 0.000 1.791 183 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 183 E C 0.653 177.349 176.600 0.160 0.000 1.213 183 E CA -0.148 56.256 56.400 0.007 0.000 0.991 183 E CB -0.069 29.663 29.700 0.054 0.000 1.068 183 E HN 0.482 nan 8.360 nan 0.000 0.417 184 R N 1.627 122.195 120.500 0.114 0.000 3.416 184 R HA -0.271 4.069 4.340 -0.000 0.000 0.263 184 R C 0.836 177.292 176.300 0.260 0.000 1.053 184 R CA 0.536 56.747 56.100 0.185 0.000 0.705 184 R CB -2.206 28.214 30.300 0.201 0.000 1.124 184 R HN 0.982 nan 8.270 nan 0.000 0.444 185 G N -1.684 107.244 108.800 0.215 0.000 2.213 185 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.236 185 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.236 185 G C 0.113 175.041 174.900 0.048 0.000 0.991 185 G CA 0.242 45.430 45.100 0.146 0.000 0.629 185 G HN 0.275 nan 8.290 nan 0.000 0.517 186 F N 0.134 120.187 119.950 0.172 0.000 2.518 186 F HA 0.888 5.415 4.527 -0.000 0.000 0.338 186 F C 0.559 176.401 175.800 0.071 0.000 1.065 186 F CA -0.932 57.156 58.000 0.147 0.000 1.012 186 F CB 1.541 40.601 39.000 0.100 0.000 1.297 186 F HN 0.134 nan 8.300 nan 0.000 0.489 187 I N 0.269 120.959 120.570 0.200 0.000 2.841 187 I HA 0.365 4.535 4.170 -0.000 0.000 0.298 187 I C -1.828 174.220 176.117 -0.115 0.000 1.304 187 I CA -0.566 60.578 61.300 -0.260 0.000 1.019 187 I CB 2.173 39.702 38.000 -0.785 0.000 1.282 187 I HN 0.655 nan 8.210 nan 0.000 0.432 188 N N 7.197 125.783 118.700 -0.189 0.000 2.399 188 N HA 0.601 5.341 4.740 -0.000 0.000 0.295 188 N C -1.317 174.228 175.510 0.058 0.000 1.048 188 N CA -0.686 52.362 53.050 -0.003 0.000 0.886 188 N CB 1.711 40.058 38.487 -0.234 0.000 1.185 188 N HN 0.274 nan 8.380 nan 0.000 0.487 189 I N 1.028 121.762 120.570 0.274 0.000 2.465 189 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 189 I C 0.471 176.825 176.117 0.394 0.000 1.014 189 I CA -0.676 60.835 61.300 0.351 0.000 1.093 189 I CB 1.570 39.797 38.000 0.378 0.000 1.267 189 I HN 0.657 nan 8.210 nan 0.000 0.431 190 E N 3.962 124.357 120.200 0.325 0.000 2.452 190 E HA 0.189 4.539 4.350 -0.000 0.000 0.261 190 E C -0.769 175.988 176.600 0.261 0.000 0.987 190 E CA 0.558 57.119 56.400 0.269 0.000 0.926 190 E CB 0.867 30.677 29.700 0.182 0.000 0.934 190 E HN 0.713 nan 8.360 nan 0.000 0.452 191 T N 2.639 117.318 114.554 0.208 0.000 2.718 191 T HA 0.222 4.572 4.350 -0.000 0.000 0.306 191 T C -1.759 172.991 174.700 0.084 0.000 1.485 191 T CA -0.436 61.739 62.100 0.126 0.000 0.997 191 T CB 0.948 69.806 68.868 -0.016 0.000 1.504 191 T HN 0.677 nan 8.240 nan 0.000 0.497 192 D N -0.003 120.387 120.400 -0.016 0.000 2.478 192 D HA 0.365 5.005 4.640 -0.000 0.000 0.263 192 D C 1.100 177.117 176.300 -0.471 0.000 1.153 192 D CA -0.624 53.302 54.000 -0.124 0.000 1.038 192 D CB 0.495 41.239 40.800 -0.094 0.000 1.120 192 D HN 0.610 nan 8.370 nan 0.000 0.564 193 E N -0.614 119.045 120.200 -0.901 0.000 2.160 193 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 193 E C 1.441 177.719 176.600 -0.536 0.000 0.991 193 E CA 1.508 57.185 56.400 -1.205 0.000 0.810 193 E CB -0.023 29.065 29.700 -1.020 0.000 0.742 193 E HN 0.530 nan 8.360 nan 0.000 0.466 194 S N -1.318 114.186 115.700 -0.326 0.000 2.528 194 S HA 0.129 4.599 4.470 -0.000 0.000 0.219 194 S C 1.536 176.091 174.600 -0.076 0.000 0.985 194 S CA 0.651 58.772 58.200 -0.131 0.000 0.914 194 S CB 0.397 63.535 63.200 -0.104 0.000 0.776 194 S HN 0.439 nan 8.310 nan 0.000 0.526 195 G N 0.794 109.501 108.800 -0.155 0.000 2.153 195 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.252 195 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.252 195 G C 0.367 175.359 174.900 0.153 0.000 0.994 195 G CA 0.501 45.571 45.100 -0.050 0.000 0.698 195 G HN 0.500 nan 8.290 nan 0.000 0.521 196 L N -0.211 121.055 121.223 0.070 0.000 2.395 196 L HA 0.373 4.713 4.340 -0.000 0.000 0.218 196 L C 2.043 178.976 176.870 0.105 0.000 1.130 196 L CA 1.142 56.033 54.840 0.085 0.000 0.826 196 L CB 0.038 42.121 42.059 0.040 0.000 0.941 196 L HN 0.593 nan 8.230 nan 0.000 0.451 197 M N 1.282 120.950 119.600 0.114 0.000 2.264 197 M HA 0.157 4.637 4.480 -0.000 0.000 0.340 197 M C -0.481 175.945 176.300 0.210 0.000 1.420 197 M CA 0.209 55.587 55.300 0.130 0.000 1.254 197 M CB -0.110 32.555 32.600 0.108 0.000 1.575 197 M HN 0.062 nan 8.290 nan 0.000 0.452 198 R N 4.984 125.586 120.500 0.170 0.000 2.666 198 R HA 0.321 4.661 4.340 -0.000 0.000 0.275 198 R C -0.533 175.861 176.300 0.156 0.000 1.266 198 R CA -0.616 55.587 56.100 0.173 0.000 1.401 198 R CB 0.474 30.831 30.300 0.095 0.000 1.145 198 R HN 0.588 nan 8.270 nan 0.000 0.581 199 K N 0.748 121.271 120.400 0.205 0.000 2.524 199 K HA -0.083 4.237 4.320 -0.000 0.000 0.279 199 K C 0.449 177.163 176.600 0.191 0.000 0.993 199 K CA 0.503 56.913 56.287 0.205 0.000 1.030 199 K CB 0.555 33.217 32.500 0.269 0.000 0.891 199 K HN 0.781 nan 8.250 nan 0.000 0.488 200 c N 1.856 120.556 118.600 0.167 0.000 4.417 200 c HA -0.155 4.415 4.570 -0.000 0.000 0.284 200 c C 1.298 175.437 174.090 0.082 0.000 1.379 200 c CA 0.447 56.856 56.329 0.134 0.000 1.918 200 c CB -2.610 39.995 42.510 0.158 0.000 1.280 200 c HN 1.243 nan 8.230 nan 0.000 0.783 201 G N -0.419 108.429 108.800 0.079 0.000 2.180 201 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.263 201 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.263 201 G C 0.063 174.981 174.900 0.031 0.000 0.989 201 G CA 0.742 45.872 45.100 0.050 0.000 0.692 201 G HN 2.186 nan 8.290 nan 0.000 0.526 202 L N -1.968 119.279 121.223 0.040 0.000 2.706 202 L HA 0.460 4.800 4.340 -0.000 0.000 0.282 202 L C 1.347 178.194 176.870 -0.038 0.000 1.219 202 L CA 0.524 55.367 54.840 0.004 0.000 0.935 202 L CB -0.311 41.764 42.059 0.025 0.000 1.204 202 L HN 1.750 nan 8.230 nan 0.000 0.491 203 G N 1.540 110.309 108.800 -0.052 0.000 2.176 203 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.232 203 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.232 203 G C 0.835 175.694 174.900 -0.069 0.000 0.986 203 G CA 0.856 45.911 45.100 -0.075 0.000 0.643 203 G HN 1.372 nan 8.290 nan 0.000 0.522 204 T N -2.091 112.440 114.554 -0.040 0.000 2.977 204 T HA 0.118 4.468 4.350 -0.000 0.000 0.271 204 T C 0.430 175.090 174.700 -0.067 0.000 1.105 204 T CA 1.686 63.766 62.100 -0.035 0.000 1.116 204 T CB 0.103 68.968 68.868 -0.005 0.000 0.878 204 T HN 0.298 nan 8.240 nan 0.000 0.509 205 D N 1.453 121.807 120.400 -0.077 0.000 2.469 205 D HA 0.625 5.265 4.640 -0.000 0.000 0.251 205 D C -1.177 174.999 176.300 -0.206 0.000 1.173 205 D CA -0.281 53.642 54.000 -0.128 0.000 0.882 205 D CB 1.563 42.399 40.800 0.060 0.000 1.129 205 D HN 0.437 nan 8.370 nan 0.000 0.549 206 A N 2.799 125.327 122.820 -0.487 0.000 2.385 206 A HA 0.703 5.023 4.320 -0.000 0.000 0.290 206 A C -1.290 175.987 177.584 -0.512 0.000 1.094 206 A CA -0.604 51.240 52.037 -0.322 0.000 0.729 206 A CB 0.661 19.552 19.000 -0.183 0.000 1.194 206 A HN 0.359 nan 8.150 nan 0.000 0.442 207 F N 1.278 121.329 119.950 0.169 0.000 2.593 207 F HA 0.769 5.296 4.527 -0.000 0.000 0.320 207 F C -0.101 175.846 175.800 0.244 0.000 1.060 207 F CA -0.883 57.284 58.000 0.278 0.000 0.940 207 F CB 2.330 41.606 39.000 0.459 0.000 1.268 207 F HN 0.511 nan 8.300 nan 0.000 0.475 208 I N 4.244 125.018 120.570 0.340 0.000 2.586 208 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 208 I C -2.854 173.195 176.117 -0.113 0.000 1.147 208 I CA -2.333 59.022 61.300 0.092 0.000 1.047 208 I CB 2.680 40.715 38.000 0.059 0.000 1.244 208 I HN 0.248 nan 8.210 nan 0.000 0.429 209 P HA 0.232 nan 4.420 nan 0.000 0.275 209 P C -1.533 175.646 177.300 -0.202 0.000 1.228 209 P CA -0.377 62.457 63.100 -0.443 0.000 0.786 209 P CB 1.351 32.690 31.700 -0.600 0.000 0.927 210 L N 4.170 125.301 121.223 -0.152 0.000 2.341 210 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 210 L C 1.456 178.257 176.870 -0.115 0.000 1.005 210 L CA -0.586 54.184 54.840 -0.116 0.000 0.818 210 L CB 1.615 43.624 42.059 -0.085 0.000 1.259 210 L HN 0.455 nan 8.230 nan 0.000 0.418 211 I N -1.615 118.867 120.570 -0.147 0.000 4.139 211 I HA 0.329 4.499 4.170 -0.000 0.000 0.320 211 I C 0.692 176.725 176.117 -0.141 0.000 1.290 211 I CA 0.085 61.288 61.300 -0.163 0.000 1.253 211 I CB 0.507 38.303 38.000 -0.339 0.000 1.122 211 I HN 0.501 nan 8.210 nan 0.000 0.421 212 E N 0.000 120.122 120.200 -0.129 0.000 2.725 212 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 212 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 212 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440