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 1uwe_1_H DATA FIRST_RESID 4 DATA SEQUENCE LAQSGPELVK PGASVKIScA ASAYSITDFT IYWVKQSHGD SLEWIGGIPH DATA SEQUENCE NGGGAYNQKF RVKATLTVDT SSSTAYIHLN SLTSEDSAVY YcAIFYFDYW DATA SEQUENCE GQGTTVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DYFPEPVTVS DATA SEQUENCE WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT YIcNVNHKPS DATA SEQUENCE NTAVDKAVEP KSC 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.814 176.870 -0.093 0.000 1.165 4 L CA 0.000 54.741 54.840 -0.166 0.000 0.813 4 L CB 0.000 41.967 42.059 -0.154 0.000 0.961 5 A N 2.932 125.701 122.820 -0.086 0.000 2.347 5 A HA 0.619 4.939 4.320 0.000 0.000 0.287 5 A C 0.014 177.574 177.584 -0.041 0.000 1.199 5 A CA -0.051 51.955 52.037 -0.051 0.000 0.851 5 A CB 0.621 19.591 19.000 -0.050 0.000 1.118 5 A HN 0.675 nan 8.150 nan 0.000 0.525 6 Q N 1.370 121.162 119.800 -0.014 0.000 2.215 6 Q HA 0.472 4.812 4.340 0.000 0.000 0.256 6 Q C 0.143 176.154 176.000 0.018 0.000 0.972 6 Q CA -0.673 55.140 55.803 0.017 0.000 0.889 6 Q CB 1.707 30.470 28.738 0.042 0.000 1.281 6 Q HN 0.876 nan 8.270 nan 0.000 0.456 7 S N -0.018 115.703 115.700 0.035 0.000 2.576 7 S HA 0.297 4.768 4.470 0.000 0.000 0.272 7 S C 0.575 175.175 174.600 -0.001 0.000 1.352 7 S CA -0.573 57.637 58.200 0.016 0.000 1.021 7 S CB 0.475 63.691 63.200 0.026 0.000 0.887 7 S HN 0.723 nan 8.310 nan 0.000 0.542 8 G N 1.048 109.836 108.800 -0.021 0.000 2.716 8 G HA2 0.414 4.375 3.960 0.000 0.000 0.251 8 G HA3 0.414 4.375 3.960 0.000 0.000 0.251 8 G C -2.514 172.355 174.900 -0.052 0.000 1.224 8 G CA -1.353 43.722 45.100 -0.042 0.000 0.891 8 G HN 0.619 nan 8.290 nan 0.000 0.561 9 P HA 0.123 nan 4.420 nan 0.000 0.267 9 P C -0.683 176.562 177.300 -0.091 0.000 1.200 9 P CA 0.399 63.448 63.100 -0.085 0.000 0.772 9 P CB 0.891 32.518 31.700 -0.122 0.000 0.855 10 E N 1.722 121.875 120.200 -0.078 0.000 2.234 10 E HA 0.327 4.677 4.350 0.000 0.000 0.266 10 E C -0.877 175.678 176.600 -0.074 0.000 0.877 10 E CA -1.004 55.351 56.400 -0.075 0.000 0.758 10 E CB 2.281 31.939 29.700 -0.070 0.000 1.170 10 E HN 0.270 nan 8.360 nan 0.000 0.415 11 L N 3.895 125.075 121.223 -0.072 0.000 2.262 11 L HA 0.361 4.701 4.340 0.000 0.000 0.288 11 L C -0.901 175.959 176.870 -0.017 0.000 1.035 11 L CA -0.777 54.031 54.840 -0.053 0.000 0.820 11 L CB 1.179 43.206 42.059 -0.053 0.000 1.204 11 L HN 0.323 nan 8.230 nan 0.000 0.424 12 V N 4.739 124.652 119.914 -0.003 0.000 2.604 12 V HA 0.582 4.703 4.120 0.000 0.000 0.305 12 V C -0.273 175.839 176.094 0.030 0.000 1.043 12 V CA -0.784 61.517 62.300 0.002 0.000 0.888 12 V CB 1.662 33.470 31.823 -0.026 0.000 0.995 12 V HN 0.796 nan 8.190 nan 0.000 0.429 13 K N 6.489 126.908 120.400 0.031 0.000 2.295 13 K HA 0.361 4.681 4.320 0.000 0.000 0.270 13 K C -2.460 174.160 176.600 0.034 0.000 1.011 13 K CA -1.420 54.892 56.287 0.042 0.000 0.953 13 K CB 0.363 32.884 32.500 0.036 0.000 0.956 13 K HN 0.607 nan 8.250 nan 0.000 0.477 14 P HA -0.093 nan 4.420 nan 0.000 0.265 14 P C 0.640 177.955 177.300 0.026 0.000 1.193 14 P CA 0.697 63.819 63.100 0.036 0.000 0.765 14 P CB 0.717 32.441 31.700 0.040 0.000 0.823 15 G N 1.501 110.315 108.800 0.023 0.000 2.258 15 G HA2 -0.188 3.772 3.960 0.000 0.000 0.233 15 G HA3 -0.188 3.772 3.960 0.000 0.000 0.233 15 G C 0.443 175.351 174.900 0.014 0.000 1.006 15 G CA 0.197 45.308 45.100 0.018 0.000 0.620 15 G HN 0.872 nan 8.290 nan 0.000 0.511 16 A N -0.109 122.717 122.820 0.009 0.000 2.249 16 A HA 0.875 5.195 4.320 0.000 0.000 0.281 16 A C 0.693 178.269 177.584 -0.014 0.000 1.127 16 A CA 1.060 53.096 52.037 -0.002 0.000 0.833 16 A CB 0.672 19.667 19.000 -0.008 0.000 1.140 16 A HN 1.321 nan 8.150 nan 0.000 0.502 17 S N -2.106 113.568 115.700 -0.043 0.000 2.704 17 S HA 0.752 5.222 4.470 0.000 0.000 0.296 17 S C -0.815 173.664 174.600 -0.201 0.000 1.138 17 S CA -0.119 58.019 58.200 -0.103 0.000 0.875 17 S CB 1.635 64.809 63.200 -0.043 0.000 1.151 17 S HN 1.586 nan 8.310 nan 0.000 0.500 18 V N -0.981 118.733 119.914 -0.334 0.000 2.932 18 V HA 0.688 4.808 4.120 0.000 0.000 0.307 18 V C -1.384 174.438 176.094 -0.454 0.000 1.147 18 V CA -1.017 61.087 62.300 -0.327 0.000 0.951 18 V CB 1.665 33.351 31.823 -0.227 0.000 1.031 18 V HN 0.737 nan 8.190 nan 0.000 0.426 19 K N 2.888 123.084 120.400 -0.340 0.000 2.316 19 K HA 0.723 5.043 4.320 0.000 0.000 0.267 19 K C -1.017 175.512 176.600 -0.118 0.000 1.025 19 K CA -0.350 55.782 56.287 -0.258 0.000 0.896 19 K CB 1.256 33.633 32.500 -0.204 0.000 1.124 19 K HN 0.743 nan 8.250 nan 0.000 0.451 20 I N 3.022 123.493 120.570 -0.165 0.000 2.331 20 I HA 0.165 4.335 4.170 0.000 0.000 0.292 20 I C 0.331 176.484 176.117 0.059 0.000 0.998 20 I CA -0.308 60.937 61.300 -0.091 0.000 1.267 20 I CB 1.600 39.469 38.000 -0.218 0.000 1.386 20 I HN 0.599 nan 8.210 nan 0.000 0.476 21 S N 5.546 121.321 115.700 0.125 0.000 2.690 21 S HA 0.707 5.177 4.470 0.000 0.000 0.291 21 S C -0.688 173.959 174.600 0.079 0.000 1.138 21 S CA -0.641 57.545 58.200 -0.023 0.000 1.013 21 S CB 2.027 65.177 63.200 -0.083 0.000 1.053 21 S HN 0.793 nan 8.310 nan 0.000 0.539 22 c N 1.753 120.315 118.600 -0.065 0.000 2.716 22 c HA 0.803 5.373 4.570 0.000 0.000 0.366 22 c C -0.670 173.340 174.090 -0.134 0.000 1.073 22 c CA 0.215 56.502 56.329 -0.069 0.000 1.260 22 c CB 0.144 42.574 42.510 -0.134 0.000 1.755 22 c HN 1.336 nan 8.230 nan 0.000 0.475 23 A N 4.219 126.971 122.820 -0.113 0.000 2.374 23 A HA 0.869 5.189 4.320 0.000 0.000 0.305 23 A C -0.226 177.302 177.584 -0.092 0.000 1.053 23 A CA 0.099 52.080 52.037 -0.094 0.000 0.726 23 A CB 1.274 20.229 19.000 -0.076 0.000 1.229 23 A HN 2.117 nan 8.150 nan 0.000 0.431 24 A N 2.245 125.022 122.820 -0.073 0.000 2.527 24 A HA 0.553 4.873 4.320 0.000 0.000 0.313 24 A C 0.533 178.085 177.584 -0.055 0.000 1.410 24 A CA -0.070 51.916 52.037 -0.086 0.000 1.060 24 A CB -0.399 18.568 19.000 -0.055 0.000 1.137 24 A HN 0.898 nan 8.150 nan 0.000 0.542 25 S N 1.630 117.280 115.700 -0.083 0.000 2.498 25 S HA 0.435 4.905 4.470 0.000 0.000 0.281 25 S C 1.279 175.827 174.600 -0.086 0.000 1.265 25 S CA 0.970 59.127 58.200 -0.073 0.000 1.071 25 S CB 0.087 63.241 63.200 -0.077 0.000 0.894 25 S HN 2.129 nan 8.310 nan 0.000 0.491 26 A N 4.152 126.924 122.820 -0.080 0.000 2.315 26 A HA -0.147 4.174 4.320 0.000 0.000 0.214 26 A C -0.301 177.195 177.584 -0.148 0.000 0.645 26 A CA 0.139 52.087 52.037 -0.148 0.000 1.397 26 A CB -1.405 17.477 19.000 -0.198 0.000 1.306 26 A HN 0.676 nan 8.150 nan 0.000 0.690 27 Y N 1.461 121.732 120.300 -0.049 0.000 2.509 27 Y HA 0.572 5.122 4.550 0.000 0.000 0.341 27 Y C 0.874 176.806 175.900 0.054 0.000 1.038 27 Y CA -1.137 56.969 58.100 0.010 0.000 1.089 27 Y CB 1.790 40.268 38.460 0.030 0.000 1.241 27 Y HN 0.684 nan 8.280 nan 0.000 0.468 28 S N 3.613 119.510 115.700 0.328 0.000 2.443 28 S HA 0.121 4.591 4.470 0.000 0.000 0.284 28 S C 1.343 176.069 174.600 0.210 0.000 1.206 28 S CA -0.460 57.832 58.200 0.152 0.000 1.074 28 S CB -0.047 63.173 63.200 0.033 0.000 0.963 28 S HN 0.819 nan 8.310 nan 0.000 0.501 29 I N 3.338 124.021 120.570 0.188 0.000 2.454 29 I HA -0.188 3.983 4.170 0.000 0.000 0.254 29 I C 2.353 178.629 176.117 0.266 0.000 1.156 29 I CA 1.710 63.162 61.300 0.254 0.000 1.433 29 I CB -0.364 37.685 38.000 0.081 0.000 1.082 29 I HN 0.897 nan 8.210 nan 0.000 0.432 30 T N -3.761 110.844 114.554 0.086 0.000 3.148 30 T HA -0.030 4.320 4.350 0.000 0.000 0.253 30 T C 0.948 175.572 174.700 -0.126 0.000 1.134 30 T CA 0.599 62.715 62.100 0.026 0.000 1.051 30 T CB -0.434 68.449 68.868 0.026 0.000 0.959 30 T HN 0.261 nan 8.240 nan 0.000 0.525 31 D N 0.003 120.149 120.400 -0.422 0.000 2.355 31 D HA 0.265 4.905 4.640 0.000 0.000 0.218 31 D C -0.169 175.486 176.300 -1.075 0.000 1.004 31 D CA 0.433 53.890 54.000 -0.905 0.000 0.880 31 D CB 0.138 40.126 40.800 -1.352 0.000 0.911 31 D HN 0.527 nan 8.370 nan 0.000 0.528 32 F N -1.381 118.571 119.950 0.003 0.000 2.740 32 F HA 0.440 4.967 4.527 0.000 0.000 0.357 32 F C 0.550 176.365 175.800 0.026 0.000 1.141 32 F CA -1.294 56.746 58.000 0.066 0.000 1.044 32 F CB 0.605 39.700 39.000 0.158 0.000 1.430 32 F HN -0.531 nan 8.300 nan 0.000 0.518 33 T N 2.344 117.035 114.554 0.228 0.000 2.743 33 T HA 0.597 4.947 4.350 0.000 0.000 0.293 33 T C -0.400 174.440 174.700 0.234 0.000 0.945 33 T CA -0.184 61.982 62.100 0.110 0.000 1.030 33 T CB 0.038 68.819 68.868 -0.145 0.000 0.912 33 T HN 0.228 nan 8.240 nan 0.000 0.483 34 I N 4.670 125.369 120.570 0.215 0.000 2.412 34 I HA 0.562 4.732 4.170 0.000 0.000 0.296 34 I C -0.494 175.730 176.117 0.178 0.000 0.987 34 I CA -1.073 60.291 61.300 0.107 0.000 1.180 34 I CB 1.026 39.045 38.000 0.033 0.000 1.340 34 I HN 0.654 nan 8.210 nan 0.000 0.455 35 Y N 2.665 122.913 120.300 -0.087 0.000 2.588 35 Y HA 0.769 5.320 4.550 0.000 0.000 0.343 35 Y C -2.053 173.617 175.900 -0.382 0.000 1.065 35 Y CA -1.693 56.354 58.100 -0.089 0.000 1.038 35 Y CB 0.993 39.530 38.460 0.129 0.000 1.297 35 Y HN 0.434 nan 8.280 nan 0.000 0.467 36 W N 1.567 122.797 121.300 -0.118 0.000 2.736 36 W HA 0.775 5.435 4.660 0.000 0.000 0.335 36 W C -1.479 174.943 176.519 -0.162 0.000 1.059 36 W CA -1.004 56.237 57.345 -0.172 0.000 1.226 36 W CB 2.209 31.588 29.460 -0.133 0.000 1.416 36 W HN 0.482 nan 8.180 nan 0.000 0.505 37 V N 2.447 122.443 119.914 0.137 0.000 2.876 37 V HA 0.462 4.582 4.120 0.000 0.000 0.312 37 V C -0.589 175.609 176.094 0.174 0.000 1.085 37 V CA -1.599 60.785 62.300 0.141 0.000 0.945 37 V CB 2.045 33.984 31.823 0.194 0.000 1.017 37 V HN 0.430 nan 8.190 nan 0.000 0.428 38 K N 3.224 123.649 120.400 0.043 0.000 2.206 38 K HA 0.587 4.907 4.320 0.000 0.000 0.264 38 K C -0.824 175.778 176.600 0.002 0.000 0.967 38 K CA -0.510 55.679 56.287 -0.163 0.000 0.844 38 K CB 1.558 33.897 32.500 -0.269 0.000 1.099 38 K HN 0.753 nan 8.250 nan 0.000 0.441 39 Q N 2.527 122.306 119.800 -0.035 0.000 2.333 39 Q HA 0.291 4.631 4.340 0.000 0.000 0.268 39 Q C -1.428 174.566 176.000 -0.010 0.000 1.007 39 Q CA -0.643 55.212 55.803 0.087 0.000 0.810 39 Q CB 1.787 30.680 28.738 0.258 0.000 1.264 39 Q HN 0.684 nan 8.270 nan 0.000 0.452 40 S N 3.124 118.856 115.700 0.054 0.000 2.475 40 S HA 0.310 4.781 4.470 0.000 0.000 0.298 40 S C -0.573 174.099 174.600 0.120 0.000 1.119 40 S CA -0.601 57.597 58.200 -0.003 0.000 1.085 40 S CB 0.699 63.984 63.200 0.141 0.000 1.028 40 S HN 0.855 nan 8.310 nan 0.000 0.489 41 H N 0.901 120.004 119.070 0.055 0.000 2.776 41 H HA -0.232 4.324 4.556 0.000 0.000 0.300 41 H C 1.285 176.652 175.328 0.064 0.000 1.161 41 H CA 0.613 56.699 56.048 0.063 0.000 1.147 41 H CB -1.894 27.906 29.762 0.064 0.000 1.366 41 H HN 1.310 nan 8.280 nan 0.000 0.397 42 G N 0.162 109.038 108.800 0.127 0.000 2.180 42 G HA2 -0.380 3.581 3.960 0.000 0.000 0.263 42 G HA3 -0.380 3.581 3.960 0.000 0.000 0.263 42 G C 0.529 175.501 174.900 0.119 0.000 0.989 42 G CA 1.856 47.026 45.100 0.116 0.000 0.692 42 G HN 0.734 nan 8.290 nan 0.000 0.526 43 D N -0.351 120.133 120.400 0.139 0.000 3.051 43 D HA 0.366 5.006 4.640 0.000 0.000 0.216 43 D C 1.304 177.674 176.300 0.117 0.000 1.454 43 D CA 0.599 54.666 54.000 0.113 0.000 1.400 43 D CB -0.819 40.042 40.800 0.102 0.000 0.975 43 D HN 0.784 nan 8.370 nan 0.000 0.212 44 S N 0.272 116.050 115.700 0.130 0.000 2.549 44 S HA 0.270 4.741 4.470 0.000 0.000 0.286 44 S C -0.032 174.662 174.600 0.156 0.000 1.314 44 S CA -0.696 57.582 58.200 0.130 0.000 1.062 44 S CB -0.256 63.021 63.200 0.128 0.000 0.865 44 S HN 0.329 nan 8.310 nan 0.000 0.498 45 L N 3.083 124.404 121.223 0.163 0.000 2.307 45 L HA 0.530 4.870 4.340 0.000 0.000 0.284 45 L C 0.323 177.333 176.870 0.232 0.000 1.023 45 L CA -0.287 54.679 54.840 0.211 0.000 0.810 45 L CB 1.390 43.589 42.059 0.234 0.000 1.231 45 L HN 0.752 nan 8.230 nan 0.000 0.423 46 E N 2.292 122.639 120.200 0.245 0.000 2.191 46 E HA 0.128 4.479 4.350 0.000 0.000 0.263 46 E C -1.528 175.231 176.600 0.266 0.000 0.881 46 E CA -0.726 55.849 56.400 0.291 0.000 0.757 46 E CB 2.026 31.948 29.700 0.369 0.000 1.147 46 E HN 0.425 nan 8.360 nan 0.000 0.414 47 W N 5.154 126.538 121.300 0.139 0.000 2.304 47 W HA 0.188 4.848 4.660 0.000 0.000 0.313 47 W C -0.049 176.509 176.519 0.066 0.000 1.323 47 W CA 0.079 57.481 57.345 0.095 0.000 1.223 47 W CB 0.375 29.869 29.460 0.058 0.000 1.237 47 W HN 0.645 nan 8.180 nan 0.000 0.535 48 I N 4.547 124.755 120.570 -0.603 0.000 2.556 48 I HA 0.365 4.535 4.170 0.000 0.000 0.251 48 I C 1.467 177.089 176.117 -0.826 0.000 1.105 48 I CA 1.063 61.955 61.300 -0.679 0.000 1.436 48 I CB -0.356 37.285 38.000 -0.598 0.000 1.139 48 I HN 0.592 nan 8.210 nan 0.000 0.438 49 G N -0.801 107.160 108.800 -1.397 0.000 2.324 49 G HA2 0.487 4.448 3.960 0.000 0.000 0.293 49 G HA3 0.487 4.448 3.960 0.000 0.000 0.293 49 G C -1.348 173.200 174.900 -0.587 0.000 1.297 49 G CA -0.097 44.220 45.100 -1.304 0.000 0.853 49 G HN 0.393 nan 8.290 nan 0.000 0.535 50 G N -1.329 107.352 108.800 -0.198 0.000 2.608 50 G HA2 0.853 4.813 3.960 0.000 0.000 0.291 50 G HA3 0.853 4.813 3.960 0.000 0.000 0.291 50 G C -0.565 174.370 174.900 0.058 0.000 1.425 50 G CA 0.251 45.416 45.100 0.110 0.000 0.787 50 G HN 1.615 nan 8.290 nan 0.000 0.484 51 I N -3.398 117.248 120.570 0.127 0.000 3.784 51 I HA 0.792 4.962 4.170 0.000 0.000 0.282 51 I C -2.557 173.636 176.117 0.126 0.000 1.135 51 I CA -2.176 59.181 61.300 0.095 0.000 1.237 51 I CB 1.584 39.623 38.000 0.065 0.000 1.324 51 I HN 0.325 nan 8.210 nan 0.000 0.437 52 P HA 0.151 nan 4.420 nan 0.000 0.333 52 P C 1.046 178.379 177.300 0.055 0.000 1.030 52 P CA 0.458 63.596 63.100 0.063 0.000 1.400 52 P CB 0.714 32.455 31.700 0.067 0.000 1.145 53 H N -0.614 118.446 119.070 -0.016 0.000 2.431 53 H HA 0.256 4.812 4.556 0.000 0.000 0.295 53 H C 0.306 175.628 175.328 -0.010 0.000 1.038 53 H CA 0.998 57.031 56.048 -0.026 0.000 1.360 53 H CB 0.423 30.150 29.762 -0.058 0.000 1.433 53 H HN -0.042 nan 8.280 nan 0.000 0.536 54 N N 0.351 119.103 118.700 0.087 0.000 2.497 54 N HA 0.119 4.859 4.740 0.000 0.000 0.284 54 N C 0.400 175.929 175.510 0.031 0.000 1.459 54 N CA 0.572 53.651 53.050 0.050 0.000 0.899 54 N CB 1.928 40.467 38.487 0.087 0.000 1.316 54 N HN 0.411 nan 8.380 nan 0.000 0.500 55 G N 0.874 109.688 108.800 0.024 0.000 2.591 55 G HA2 -0.256 3.704 3.960 0.000 0.000 0.278 55 G HA3 -0.256 3.704 3.960 0.000 0.000 0.278 55 G C 0.657 175.585 174.900 0.046 0.000 1.293 55 G CA 0.336 45.455 45.100 0.030 0.000 0.930 55 G HN 0.778 nan 8.290 nan 0.000 0.562 56 G N -1.799 107.031 108.800 0.050 0.000 2.137 56 G HA2 0.286 4.246 3.960 0.000 0.000 0.237 56 G HA3 0.286 4.246 3.960 0.000 0.000 0.237 56 G C 1.289 176.241 174.900 0.088 0.000 1.002 56 G CA 0.956 46.094 45.100 0.064 0.000 0.702 56 G HN 2.411 nan 8.290 nan 0.000 0.515 57 G N -0.439 108.404 108.800 0.071 0.000 2.442 57 G HA2 0.737 4.697 3.960 0.000 0.000 0.249 57 G HA3 0.737 4.697 3.960 0.000 0.000 0.249 57 G C 0.173 175.106 174.900 0.054 0.000 1.263 57 G CA 0.655 45.786 45.100 0.052 0.000 0.846 57 G HN 1.711 nan 8.290 nan 0.000 0.555 58 A N 1.353 124.197 122.820 0.040 0.000 2.572 58 A HA 0.778 5.099 4.320 0.000 0.000 0.295 58 A C -1.786 175.781 177.584 -0.028 0.000 1.072 58 A CA -0.667 51.458 52.037 0.145 0.000 0.691 58 A CB 1.413 20.638 19.000 0.375 0.000 1.291 58 A HN 0.636 nan 8.150 nan 0.000 0.404 59 Y N 0.588 121.028 120.300 0.232 0.000 2.536 59 Y HA 0.467 5.017 4.550 0.000 0.000 0.347 59 Y C 0.350 176.413 175.900 0.272 0.000 1.000 59 Y CA -0.948 57.228 58.100 0.126 0.000 1.051 59 Y CB 1.849 40.370 38.460 0.103 0.000 1.259 59 Y HN 0.716 nan 8.280 nan 0.000 0.468 60 N N 2.002 120.969 118.700 0.445 0.000 2.430 60 N HA 0.003 4.744 4.740 0.000 0.000 0.265 60 N C 0.860 176.593 175.510 0.371 0.000 1.100 60 N CA 0.131 53.491 53.050 0.516 0.000 0.961 60 N CB 1.467 40.355 38.487 0.668 0.000 1.075 60 N HN 0.800 nan 8.380 nan 0.000 0.478 61 Q N 4.044 123.998 119.800 0.258 0.000 2.173 61 Q HA -0.207 4.133 4.340 0.000 0.000 0.208 61 Q C 1.259 177.289 176.000 0.050 0.000 0.989 61 Q CA 1.933 57.818 55.803 0.136 0.000 0.872 61 Q CB 0.077 28.875 28.738 0.100 0.000 0.909 61 Q HN 0.627 nan 8.270 nan 0.000 0.420 62 K N -1.198 119.200 120.400 -0.003 0.000 2.097 62 K HA -0.121 4.199 4.320 0.000 0.000 0.206 62 K C 0.701 177.043 176.600 -0.431 0.000 1.049 62 K CA 1.360 57.473 56.287 -0.290 0.000 0.933 62 K CB -0.019 32.165 32.500 -0.527 0.000 0.717 62 K HN 0.288 nan 8.250 nan 0.000 0.442 63 F N -0.261 119.730 119.950 0.069 0.000 2.639 63 F HA 0.248 4.775 4.527 0.000 0.000 0.302 63 F C 1.711 177.483 175.800 -0.047 0.000 1.097 63 F CA -0.491 57.531 58.000 0.036 0.000 1.294 63 F CB 0.183 39.225 39.000 0.071 0.000 1.027 63 F HN -0.155 nan 8.300 nan 0.000 0.550 64 R N 0.444 120.971 120.500 0.047 0.000 2.097 64 R HA -0.153 4.187 4.340 0.000 0.000 0.236 64 R C 2.041 178.234 176.300 -0.178 0.000 1.135 64 R CA 1.954 57.977 56.100 -0.129 0.000 0.934 64 R CB -0.748 29.511 30.300 -0.068 0.000 0.846 64 R HN 0.199 nan 8.270 nan 0.000 0.431 65 V N 1.098 120.957 119.914 -0.091 0.000 2.548 65 V HA -0.206 3.914 4.120 0.000 0.000 0.249 65 V C 2.330 178.391 176.094 -0.056 0.000 1.055 65 V CA 1.824 64.076 62.300 -0.081 0.000 1.065 65 V CB -0.387 31.405 31.823 -0.052 0.000 0.681 65 V HN 0.333 nan 8.190 nan 0.000 0.462 66 K N 1.050 121.449 120.400 -0.002 0.000 2.103 66 K HA 0.114 4.434 4.320 0.000 0.000 0.204 66 K C 0.725 177.353 176.600 0.047 0.000 1.052 66 K CA 1.271 57.590 56.287 0.054 0.000 0.945 66 K CB -0.049 32.538 32.500 0.146 0.000 0.722 66 K HN 0.445 nan 8.250 nan 0.000 0.443 67 A N 0.236 123.071 122.820 0.025 0.000 2.365 67 A HA 0.580 4.900 4.320 0.000 0.000 0.318 67 A C -1.190 176.359 177.584 -0.058 0.000 1.091 67 A CA -0.790 51.247 52.037 0.000 0.000 0.763 67 A CB 1.656 20.678 19.000 0.037 0.000 1.248 67 A HN 0.236 nan 8.150 nan 0.000 0.442 68 T N 1.698 116.248 114.554 -0.006 0.000 2.840 68 T HA 0.554 4.904 4.350 0.000 0.000 0.287 68 T C -0.864 173.899 174.700 0.105 0.000 0.991 68 T CA -0.453 61.676 62.100 0.050 0.000 0.964 68 T CB 0.846 69.677 68.868 -0.061 0.000 0.954 68 T HN 0.300 nan 8.240 nan 0.000 0.438 69 L N 3.941 125.305 121.223 0.235 0.000 2.289 69 L HA 0.707 5.047 4.340 0.000 0.000 0.285 69 L C 0.880 177.833 176.870 0.138 0.000 1.049 69 L CA -0.055 54.851 54.840 0.109 0.000 0.804 69 L CB 1.115 43.209 42.059 0.060 0.000 1.195 69 L HN 0.985 nan 8.230 nan 0.000 0.428 70 T N -0.128 114.521 114.554 0.158 0.000 2.865 70 T HA 0.832 5.182 4.350 0.000 0.000 0.294 70 T C -0.834 174.012 174.700 0.244 0.000 1.119 70 T CA -0.870 61.335 62.100 0.175 0.000 1.007 70 T CB 1.941 70.891 68.868 0.137 0.000 1.225 70 T HN 0.271 nan 8.240 nan 0.000 0.515 71 V N 0.414 120.452 119.914 0.205 0.000 2.876 71 V HA 0.666 4.786 4.120 0.000 0.000 0.312 71 V C -1.637 174.573 176.094 0.193 0.000 1.085 71 V CA -0.703 61.714 62.300 0.195 0.000 0.945 71 V CB 2.171 34.074 31.823 0.133 0.000 1.017 71 V HN 1.125 nan 8.190 nan 0.000 0.428 72 D N 2.600 123.114 120.400 0.190 0.000 2.438 72 D HA 0.337 4.977 4.640 0.000 0.000 0.257 72 D C 1.042 177.402 176.300 0.099 0.000 1.148 72 D CA 0.020 54.120 54.000 0.166 0.000 0.902 72 D CB 1.486 42.443 40.800 0.262 0.000 1.062 72 D HN 0.559 nan 8.370 nan 0.000 0.518 73 T N 0.341 114.940 114.554 0.076 0.000 2.759 73 T HA -0.178 4.172 4.350 0.000 0.000 0.269 73 T C 1.901 176.627 174.700 0.044 0.000 1.042 73 T CA 1.163 63.293 62.100 0.051 0.000 1.140 73 T CB -0.121 68.772 68.868 0.043 0.000 0.864 73 T HN 0.307 nan 8.240 nan 0.000 0.455 74 S N 1.517 117.245 115.700 0.048 0.000 2.372 74 S HA -0.143 4.327 4.470 0.000 0.000 0.227 74 S C 1.937 176.559 174.600 0.038 0.000 1.044 74 S CA 1.746 59.970 58.200 0.040 0.000 1.050 74 S CB -0.330 62.895 63.200 0.042 0.000 0.901 74 S HN 0.741 nan 8.310 nan 0.000 0.447 75 S N -0.275 115.453 115.700 0.048 0.000 2.664 75 S HA 0.359 4.830 4.470 0.000 0.000 0.245 75 S C 0.207 174.823 174.600 0.027 0.000 1.019 75 S CA 0.265 58.487 58.200 0.038 0.000 0.996 75 S CB 0.192 63.421 63.200 0.048 0.000 0.878 75 S HN 0.311 nan 8.310 nan 0.000 0.493 76 S N 0.765 116.483 115.700 0.031 0.000 3.447 76 S HA -0.134 4.336 4.470 0.000 0.000 0.371 76 S C -0.015 174.585 174.600 -0.002 0.000 0.951 76 S CA 0.935 59.151 58.200 0.026 0.000 1.269 76 S CB -2.264 60.956 63.200 0.034 0.000 0.919 76 S HN 0.758 nan 8.310 nan 0.000 0.516 77 T N 1.193 115.736 114.554 -0.017 0.000 2.881 77 T HA 0.716 5.067 4.350 0.000 0.000 0.290 77 T C 0.137 174.739 174.700 -0.163 0.000 1.000 77 T CA 0.060 62.082 62.100 -0.129 0.000 0.978 77 T CB 1.886 70.632 68.868 -0.204 0.000 0.997 77 T HN 0.667 nan 8.240 nan 0.000 0.443 78 A N 2.595 125.312 122.820 -0.171 0.000 2.282 78 A HA 0.898 5.219 4.320 0.000 0.000 0.319 78 A C -1.560 175.947 177.584 -0.129 0.000 1.121 78 A CA -0.464 51.572 52.037 -0.001 0.000 0.836 78 A CB 0.628 19.722 19.000 0.157 0.000 1.146 78 A HN 0.788 nan 8.150 nan 0.000 0.494 79 Y N -0.906 119.545 120.300 0.253 0.000 2.562 79 Y HA 0.614 5.164 4.550 0.000 0.000 0.345 79 Y C -0.456 175.300 175.900 -0.239 0.000 1.045 79 Y CA -0.526 57.604 58.100 0.050 0.000 1.028 79 Y CB 2.224 40.686 38.460 0.003 0.000 1.297 79 Y HN 0.683 nan 8.280 nan 0.000 0.463 80 I N 2.419 122.711 120.570 -0.462 0.000 2.498 80 I HA 0.368 4.538 4.170 0.000 0.000 0.290 80 I C -1.408 174.500 176.117 -0.349 0.000 1.032 80 I CA -0.572 60.328 61.300 -0.667 0.000 1.073 80 I CB 1.081 38.215 38.000 -1.445 0.000 1.251 80 I HN 0.671 nan 8.210 nan 0.000 0.426 81 H N 8.355 127.259 119.070 -0.276 0.000 2.504 81 H HA 0.466 5.022 4.556 0.000 0.000 0.322 81 H C -1.675 173.526 175.328 -0.211 0.000 1.055 81 H CA -0.438 55.484 56.048 -0.210 0.000 1.231 81 H CB 1.371 31.046 29.762 -0.144 0.000 1.417 81 H HN 0.534 nan 8.280 nan 0.000 0.472 82 L N 6.564 127.695 121.223 -0.155 0.000 2.298 82 L HA 0.248 4.588 4.340 0.000 0.000 0.284 82 L C 0.307 177.190 176.870 0.022 0.000 1.013 82 L CA -0.895 53.899 54.840 -0.078 0.000 0.824 82 L CB 1.089 43.002 42.059 -0.244 0.000 1.221 82 L HN 0.633 nan 8.230 nan 0.000 0.418 83 N N 0.551 119.325 118.700 0.122 0.000 2.483 83 N HA 0.253 4.994 4.740 0.000 0.000 0.285 83 N C -0.137 175.402 175.510 0.048 0.000 1.210 83 N CA -0.684 52.434 53.050 0.113 0.000 0.931 83 N CB 1.498 40.051 38.487 0.109 0.000 1.220 83 N HN 0.454 nan 8.380 nan 0.000 0.542 84 S N -0.978 114.745 115.700 0.037 0.000 3.378 84 S HA -0.192 4.278 4.470 0.000 0.000 0.365 84 S C 0.159 174.776 174.600 0.030 0.000 0.951 84 S CA 0.082 58.297 58.200 0.025 0.000 1.274 84 S CB -2.100 61.111 63.200 0.018 0.000 0.915 84 S HN 0.517 nan 8.310 nan 0.000 0.513 85 L N 1.665 122.904 121.223 0.027 0.000 2.416 85 L HA 0.470 4.810 4.340 0.000 0.000 0.272 85 L C 1.194 178.091 176.870 0.045 0.000 1.161 85 L CA 0.499 55.361 54.840 0.036 0.000 0.845 85 L CB 0.722 42.794 42.059 0.021 0.000 1.119 85 L HN 0.639 nan 8.230 nan 0.000 0.464 86 T N -2.481 112.109 114.554 0.060 0.000 2.858 86 T HA 0.248 4.598 4.350 0.000 0.000 0.285 86 T C 1.028 175.774 174.700 0.076 0.000 1.052 86 T CA -0.087 62.049 62.100 0.061 0.000 1.009 86 T CB 1.377 70.277 68.868 0.054 0.000 1.241 86 T HN 0.526 nan 8.240 nan 0.000 0.542 87 S N -0.180 115.565 115.700 0.076 0.000 2.419 87 S HA -0.138 4.332 4.470 0.000 0.000 0.235 87 S C 1.376 176.033 174.600 0.094 0.000 1.019 87 S CA 1.023 59.275 58.200 0.087 0.000 0.982 87 S CB -0.799 62.452 63.200 0.084 0.000 0.789 87 S HN 0.698 nan 8.310 nan 0.000 0.490 88 E N 1.222 121.480 120.200 0.096 0.000 2.409 88 E HA -0.054 4.297 4.350 0.000 0.000 0.198 88 E C 0.778 177.457 176.600 0.131 0.000 1.024 88 E CA 0.699 57.166 56.400 0.111 0.000 0.861 88 E CB -0.244 29.516 29.700 0.100 0.000 0.788 88 E HN 0.716 nan 8.360 nan 0.000 0.521 89 D N 0.453 120.937 120.400 0.139 0.000 2.354 89 D HA 0.016 4.656 4.640 0.000 0.000 0.209 89 D C 0.131 176.553 176.300 0.204 0.000 1.015 89 D CA 0.159 54.282 54.000 0.206 0.000 0.867 89 D CB 0.286 41.198 40.800 0.186 0.000 0.933 89 D HN -0.130 nan 8.370 nan 0.000 0.520 90 S N 0.837 116.606 115.700 0.115 0.000 2.509 90 S HA 0.393 4.863 4.470 0.000 0.000 0.287 90 S C 0.312 174.906 174.600 -0.010 0.000 1.248 90 S CA -0.147 58.096 58.200 0.072 0.000 1.089 90 S CB 0.701 63.930 63.200 0.048 0.000 0.900 90 S HN 0.370 nan 8.310 nan 0.000 0.496 91 A N 3.400 126.213 122.820 -0.011 0.000 2.456 91 A HA 0.587 4.907 4.320 0.000 0.000 0.294 91 A C -1.451 176.028 177.584 -0.175 0.000 1.057 91 A CA -0.736 51.195 52.037 -0.177 0.000 0.623 91 A CB 0.595 19.383 19.000 -0.352 0.000 1.338 91 A HN 0.504 nan 8.150 nan 0.000 0.464 92 V N 0.890 120.649 119.914 -0.258 0.000 2.394 92 V HA 0.491 4.611 4.120 0.000 0.000 0.282 92 V C -1.259 174.599 176.094 -0.392 0.000 1.031 92 V CA -0.091 62.057 62.300 -0.253 0.000 0.881 92 V CB 0.695 32.359 31.823 -0.265 0.000 0.982 92 V HN 0.640 nan 8.190 nan 0.000 0.451 93 Y N 4.084 124.277 120.300 -0.177 0.000 2.331 93 Y HA 0.546 5.096 4.550 0.000 0.000 0.338 93 Y C -0.322 175.536 175.900 -0.071 0.000 0.976 93 Y CA -0.536 57.545 58.100 -0.031 0.000 1.137 93 Y CB 1.272 39.768 38.460 0.060 0.000 1.172 93 Y HN 0.530 nan 8.280 nan 0.000 0.478 94 Y N 2.236 122.691 120.300 0.258 0.000 2.330 94 Y HA 0.408 4.958 4.550 0.000 0.000 0.336 94 Y C 0.214 175.962 175.900 -0.254 0.000 1.036 94 Y CA -0.896 57.247 58.100 0.071 0.000 1.125 94 Y CB 1.268 39.811 38.460 0.139 0.000 1.194 94 Y HN 0.680 nan 8.280 nan 0.000 0.469 95 c N 3.650 121.993 118.600 -0.429 0.000 2.350 95 c HA 0.940 5.510 4.570 0.000 0.000 0.348 95 c C -0.159 173.420 174.090 -0.851 0.000 1.260 95 c CA -0.276 55.332 56.329 -1.202 0.000 1.966 95 c CB -1.056 40.610 42.510 -1.407 0.000 2.380 95 c HN 0.906 nan 8.230 nan 0.000 0.535 96 A N 5.397 127.546 122.820 -1.119 0.000 2.486 96 A HA 0.841 5.162 4.320 0.000 0.000 0.300 96 A C -0.873 176.237 177.584 -0.789 0.000 1.048 96 A CA -0.616 50.761 52.037 -1.101 0.000 0.696 96 A CB 1.039 18.819 19.000 -2.034 0.000 1.278 96 A HN 1.544 nan 8.150 nan 0.000 0.405 97 I N -0.605 119.785 120.570 -0.300 0.000 2.608 97 I HA 0.956 5.126 4.170 0.000 0.000 0.295 97 I C -0.734 175.616 176.117 0.387 0.000 1.049 97 I CA -0.866 60.451 61.300 0.027 0.000 1.063 97 I CB 1.744 39.704 38.000 -0.066 0.000 1.248 97 I HN 0.756 nan 8.210 nan 0.000 0.424 98 F N 3.887 124.025 119.950 0.314 0.000 2.631 98 F HA 0.633 5.160 4.527 0.000 0.000 0.308 98 F C -1.119 174.819 175.800 0.230 0.000 1.097 98 F CA -0.675 57.492 58.000 0.279 0.000 0.952 98 F CB 1.486 40.642 39.000 0.259 0.000 1.307 98 F HN 0.652 nan 8.300 nan 0.000 0.450 99 Y N 3.412 123.421 120.300 -0.484 0.000 2.731 99 Y HA 0.343 4.894 4.550 0.000 0.000 0.269 99 Y C -0.127 175.609 175.900 -0.273 0.000 1.156 99 Y CA 0.050 57.902 58.100 -0.413 0.000 1.191 99 Y CB 0.283 38.643 38.460 -0.166 0.000 1.382 99 Y HN 0.692 nan 8.280 nan 0.000 0.477 100 F N 1.192 121.227 119.950 0.142 0.000 1.905 100 F HA -0.196 4.331 4.527 0.000 0.000 0.234 100 F C -0.865 175.067 175.800 0.220 0.000 1.018 100 F CA 0.476 58.562 58.000 0.144 0.000 0.781 100 F CB -0.944 38.110 39.000 0.089 0.000 1.204 100 F HN 0.228 nan 8.300 nan 0.000 0.732 101 D N 3.923 124.536 120.400 0.355 0.000 2.434 101 D HA 0.239 4.880 4.640 0.000 0.000 0.275 101 D C -1.519 175.055 176.300 0.456 0.000 1.172 101 D CA -0.307 53.937 54.000 0.407 0.000 0.916 101 D CB 0.053 41.020 40.800 0.279 0.000 1.041 101 D HN 0.587 nan 8.370 nan 0.000 0.501 102 Y N 1.559 122.078 120.300 0.365 0.000 2.330 102 Y HA 0.435 4.985 4.550 0.000 0.000 0.336 102 Y C -0.721 175.334 175.900 0.258 0.000 1.036 102 Y CA -0.906 57.353 58.100 0.265 0.000 1.125 102 Y CB 0.810 39.318 38.460 0.080 0.000 1.194 102 Y HN 0.154 nan 8.280 nan 0.000 0.469 103 W N 3.267 124.670 121.300 0.172 0.000 2.578 103 W HA 0.623 5.283 4.660 0.000 0.000 0.346 103 W C 0.227 176.850 176.519 0.174 0.000 1.075 103 W CA -1.141 56.234 57.345 0.050 0.000 1.233 103 W CB 1.059 30.450 29.460 -0.115 0.000 1.358 103 W HN 0.685 nan 8.180 nan 0.000 0.574 104 G N 0.701 109.665 108.800 0.274 0.000 2.580 104 G HA2 0.143 4.104 3.960 0.000 0.000 0.278 104 G HA3 0.143 4.104 3.960 0.000 0.000 0.278 104 G C 0.421 175.525 174.900 0.339 0.000 1.212 104 G CA -0.385 44.841 45.100 0.210 0.000 0.939 104 G HN 0.438 nan 8.290 nan 0.000 0.513 105 Q N -0.290 119.643 119.800 0.221 0.000 2.364 105 Q HA 0.111 4.451 4.340 0.000 0.000 0.207 105 Q C 1.359 177.481 176.000 0.205 0.000 0.970 105 Q CA 1.034 56.968 55.803 0.219 0.000 0.888 105 Q CB -0.239 28.567 28.738 0.113 0.000 0.951 105 Q HN 1.185 nan 8.270 nan 0.000 0.469 106 G N 0.214 109.068 108.800 0.091 0.000 2.692 106 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 106 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 106 G C -0.771 174.056 174.900 -0.122 0.000 1.243 106 G CA -0.395 44.553 45.100 -0.253 0.000 0.782 106 G HN 0.050 nan 8.290 nan 0.000 0.625 107 T N 1.937 116.434 114.554 -0.094 0.000 2.815 107 T HA 0.621 4.971 4.350 0.000 0.000 0.289 107 T C 0.346 175.051 174.700 0.007 0.000 1.000 107 T CA -0.061 62.037 62.100 -0.004 0.000 0.958 107 T CB 1.349 70.261 68.868 0.072 0.000 0.944 107 T HN 0.784 nan 8.240 nan 0.000 0.442 108 T N 3.476 118.014 114.554 -0.025 0.000 2.761 108 T HA 0.393 4.743 4.350 0.000 0.000 0.296 108 T C 0.161 174.867 174.700 0.010 0.000 0.934 108 T CA -0.393 61.696 62.100 -0.018 0.000 1.091 108 T CB 0.411 69.247 68.868 -0.054 0.000 0.896 108 T HN 0.298 nan 8.240 nan 0.000 0.515 109 V N 4.450 124.411 119.914 0.077 0.000 2.417 109 V HA 0.461 4.581 4.120 0.000 0.000 0.291 109 V C 0.278 176.401 176.094 0.049 0.000 1.024 109 V CA -0.704 61.637 62.300 0.070 0.000 0.861 109 V CB 1.818 33.730 31.823 0.148 0.000 0.985 109 V HN 0.933 nan 8.190 nan 0.000 0.436 110 T N 4.239 118.796 114.554 0.004 0.000 2.809 110 T HA 0.452 4.802 4.350 0.000 0.000 0.284 110 T C -0.342 174.384 174.700 0.044 0.000 0.992 110 T CA -0.385 61.723 62.100 0.014 0.000 0.957 110 T CB 1.549 70.376 68.868 -0.068 0.000 0.942 110 T HN 0.313 nan 8.240 nan 0.000 0.439 111 V N 3.463 123.425 119.914 0.081 0.000 2.368 111 V HA 0.666 4.787 4.120 0.000 0.000 0.266 111 V C 0.263 176.434 176.094 0.129 0.000 1.045 111 V CA -0.155 62.197 62.300 0.087 0.000 0.899 111 V CB 0.946 32.817 31.823 0.080 0.000 1.006 111 V HN 0.921 nan 8.190 nan 0.000 0.470 112 S N 2.552 118.337 115.700 0.142 0.000 2.537 112 S HA 0.352 4.822 4.470 0.000 0.000 0.271 112 S C 0.702 175.388 174.600 0.142 0.000 1.148 112 S CA 0.038 58.351 58.200 0.190 0.000 0.868 112 S CB 2.130 65.565 63.200 0.393 0.000 1.115 112 S HN 0.873 nan 8.310 nan 0.000 0.461 113 S N 1.919 117.681 115.700 0.103 0.000 2.603 113 S HA 0.415 4.885 4.470 0.000 0.000 0.220 113 S C 0.758 175.404 174.600 0.077 0.000 0.967 113 S CA 0.155 58.398 58.200 0.072 0.000 0.920 113 S CB -0.138 63.087 63.200 0.041 0.000 0.773 113 S HN 0.969 nan 8.310 nan 0.000 0.529 114 A N 2.264 125.154 122.820 0.116 0.000 2.322 114 A HA 0.663 4.983 4.320 0.000 0.000 0.269 114 A C 0.562 178.267 177.584 0.202 0.000 1.094 114 A CA -0.347 51.750 52.037 0.100 0.000 0.807 114 A CB 0.486 19.452 19.000 -0.057 0.000 1.047 114 A HN 0.592 nan 8.150 nan 0.000 0.487 115 S N 1.023 116.814 115.700 0.153 0.000 2.616 115 S HA 0.522 4.993 4.470 0.000 0.000 0.277 115 S C 0.289 175.045 174.600 0.261 0.000 1.234 115 S CA -0.272 58.028 58.200 0.167 0.000 1.028 115 S CB 0.560 63.821 63.200 0.102 0.000 0.988 115 S HN 0.775 nan 8.310 nan 0.000 0.522 116 T N 1.823 116.516 114.554 0.233 0.000 2.906 116 T HA 0.250 4.600 4.350 0.000 0.000 0.320 116 T C -0.008 174.845 174.700 0.254 0.000 1.088 116 T CA -0.085 62.180 62.100 0.276 0.000 1.120 116 T CB 0.032 69.016 68.868 0.194 0.000 1.000 116 T HN 0.777 nan 8.240 nan 0.000 0.550 117 K N 0.748 121.325 120.400 0.295 0.000 2.601 117 K HA 0.515 4.835 4.320 0.000 0.000 0.249 117 K C 0.016 176.689 176.600 0.123 0.000 0.966 117 K CA -0.488 55.912 56.287 0.189 0.000 0.827 117 K CB 1.068 33.666 32.500 0.164 0.000 1.178 117 K HN 0.747 nan 8.250 nan 0.000 0.437 118 G N 4.192 113.037 108.800 0.074 0.000 2.527 118 G HA2 0.331 4.291 3.960 0.000 0.000 0.248 118 G HA3 0.331 4.291 3.960 0.000 0.000 0.248 118 G C -2.320 172.537 174.900 -0.072 0.000 1.231 118 G CA -1.080 43.995 45.100 -0.042 0.000 0.838 118 G HN 0.523 nan 8.290 nan 0.000 0.570 119 P HA 0.260 nan 4.420 nan 0.000 0.276 119 P C -0.374 176.848 177.300 -0.130 0.000 1.252 119 P CA -0.428 62.624 63.100 -0.079 0.000 0.802 119 P CB 1.405 32.998 31.700 -0.179 0.000 1.035 120 S N -0.195 115.397 115.700 -0.181 0.000 2.578 120 S HA 0.433 4.903 4.470 0.000 0.000 0.283 120 S C -0.251 173.959 174.600 -0.650 0.000 1.195 120 S CA -0.581 57.359 58.200 -0.433 0.000 1.050 120 S CB 0.795 63.703 63.200 -0.487 0.000 1.012 120 S HN 0.203 nan 8.310 nan 0.000 0.511 121 V N 4.218 123.693 119.914 -0.731 0.000 2.376 121 V HA 0.492 4.612 4.120 0.000 0.000 0.287 121 V C -1.306 174.471 176.094 -0.529 0.000 1.015 121 V CA -0.555 61.434 62.300 -0.519 0.000 0.834 121 V CB 0.272 31.935 31.823 -0.266 0.000 1.001 121 V HN 0.711 nan 8.190 nan 0.000 0.428 122 F N 5.980 125.946 119.950 0.027 0.000 2.492 122 F HA 0.690 5.217 4.527 0.000 0.000 0.327 122 F C -2.113 173.716 175.800 0.048 0.000 1.079 122 F CA -3.184 54.836 58.000 0.033 0.000 0.967 122 F CB 1.549 40.571 39.000 0.036 0.000 1.169 122 F HN 0.253 nan 8.300 nan 0.000 0.472 123 P HA 0.222 nan 4.420 nan 0.000 0.279 123 P C -0.776 176.629 177.300 0.176 0.000 1.239 123 P CA -0.147 63.060 63.100 0.179 0.000 0.789 123 P CB 1.251 33.040 31.700 0.148 0.000 0.933 124 L N 2.352 123.682 121.223 0.178 0.000 2.407 124 L HA 0.377 4.717 4.340 0.000 0.000 0.261 124 L C 0.876 177.816 176.870 0.117 0.000 1.108 124 L CA -0.787 54.139 54.840 0.143 0.000 0.995 124 L CB 0.281 42.434 42.059 0.157 0.000 1.349 124 L HN 0.382 nan 8.230 nan 0.000 0.423 125 A N 4.890 127.766 122.820 0.094 0.000 2.488 125 A HA 0.417 4.737 4.320 0.000 0.000 0.249 125 A C -2.076 175.537 177.584 0.049 0.000 1.083 125 A CA -0.859 51.223 52.037 0.076 0.000 0.768 125 A CB -0.402 18.638 19.000 0.067 0.000 1.017 125 A HN 0.338 nan 8.150 nan 0.000 0.496 126 P HA 0.294 nan 4.420 nan 0.000 0.275 126 P C -0.251 177.059 177.300 0.017 0.000 1.228 126 P CA 0.093 63.199 63.100 0.009 0.000 0.786 126 P CB 1.420 33.110 31.700 -0.016 0.000 0.927 127 S N 0.450 116.156 115.700 0.010 0.000 2.636 127 S HA 0.249 4.719 4.470 0.000 0.000 0.268 127 S C 1.222 175.826 174.600 0.007 0.000 1.159 127 S CA 0.172 58.380 58.200 0.013 0.000 0.815 127 S CB 0.378 63.587 63.200 0.016 0.000 1.130 127 S HN 0.446 nan 8.310 nan 0.000 0.471 128 S N 1.172 116.877 115.700 0.008 0.000 2.444 128 S HA -0.153 4.317 4.470 0.000 0.000 0.244 128 S C 1.206 175.808 174.600 0.004 0.000 1.025 128 S CA 1.826 60.029 58.200 0.005 0.000 0.995 128 S CB -0.461 62.743 63.200 0.006 0.000 0.781 128 S HN 0.581 nan 8.310 nan 0.000 0.496 129 K N 0.891 121.294 120.400 0.005 0.000 2.374 129 K HA 0.310 4.630 4.320 0.000 0.000 0.196 129 K C 1.223 177.826 176.600 0.004 0.000 1.023 129 K CA 0.522 56.811 56.287 0.004 0.000 1.103 129 K CB 0.262 32.765 32.500 0.005 0.000 0.848 129 K HN 0.385 nan 8.250 nan 0.000 0.528 130 S N -0.412 115.290 115.700 0.003 0.000 2.843 130 S HA 0.109 4.579 4.470 0.000 0.000 0.249 130 S C -0.500 174.094 174.600 -0.010 0.000 1.047 130 S CA -0.324 57.876 58.200 -0.001 0.000 1.042 130 S CB 0.068 63.269 63.200 0.002 0.000 0.936 130 S HN 0.138 nan 8.310 nan 0.000 0.531 131 T N -0.005 114.545 114.554 -0.008 0.000 2.949 131 T HA 0.550 4.901 4.350 0.000 0.000 0.300 131 T C -0.991 173.705 174.700 -0.007 0.000 0.988 131 T CA -0.331 61.762 62.100 -0.011 0.000 0.993 131 T CB 1.513 70.375 68.868 -0.010 0.000 0.984 131 T HN -0.037 nan 8.240 nan 0.000 0.442 132 S N 3.976 119.671 115.700 -0.008 0.000 2.415 132 S HA 0.624 5.094 4.470 0.000 0.000 0.313 132 S C 1.308 175.905 174.600 -0.005 0.000 1.067 132 S CA 0.431 58.629 58.200 -0.005 0.000 1.099 132 S CB 0.168 63.366 63.200 -0.003 0.000 0.991 132 S HN 1.532 nan 8.310 nan 0.000 0.491 133 G N 4.177 112.975 108.800 -0.003 0.000 2.601 133 G HA2 -0.307 3.653 3.960 0.000 0.000 0.306 133 G HA3 -0.307 3.653 3.960 0.000 0.000 0.306 133 G C 0.913 175.812 174.900 -0.003 0.000 1.172 133 G CA 0.144 45.242 45.100 -0.002 0.000 0.966 133 G HN 1.025 nan 8.290 nan 0.000 0.542 134 G N -0.045 108.753 108.800 -0.004 0.000 3.088 134 G HA2 0.448 4.408 3.960 0.000 0.000 0.217 134 G HA3 0.448 4.408 3.960 0.000 0.000 0.217 134 G C 0.533 175.427 174.900 -0.009 0.000 1.159 134 G CA 1.482 46.580 45.100 -0.003 0.000 0.760 134 G HN 0.916 nan 8.290 nan 0.000 0.550 135 T N 1.068 115.614 114.554 -0.013 0.000 2.829 135 T HA 0.658 5.008 4.350 0.000 0.000 0.282 135 T C -0.181 174.501 174.700 -0.031 0.000 0.990 135 T CA -0.102 61.984 62.100 -0.024 0.000 1.028 135 T CB 1.824 70.679 68.868 -0.021 0.000 0.951 135 T HN 0.271 nan 8.240 nan 0.000 0.460 136 A N 2.048 124.836 122.820 -0.053 0.000 2.374 136 A HA 0.903 5.223 4.320 0.000 0.000 0.317 136 A C -0.544 176.980 177.584 -0.100 0.000 1.094 136 A CA -0.908 51.090 52.037 -0.064 0.000 0.765 136 A CB 1.290 20.252 19.000 -0.063 0.000 1.268 136 A HN 1.009 nan 8.150 nan 0.000 0.438 137 A N 1.153 123.924 122.820 -0.081 0.000 2.342 137 A HA 0.812 5.133 4.320 0.000 0.000 0.323 137 A C -0.625 176.902 177.584 -0.095 0.000 1.125 137 A CA -0.421 51.560 52.037 -0.094 0.000 0.785 137 A CB 0.496 19.477 19.000 -0.033 0.000 1.221 137 A HN 1.980 nan 8.150 nan 0.000 0.463 138 L N -0.342 120.791 121.223 -0.149 0.000 2.491 138 L HA 1.092 5.432 4.340 0.000 0.000 0.254 138 L C 0.002 176.854 176.870 -0.030 0.000 1.048 138 L CA -0.091 54.702 54.840 -0.079 0.000 0.855 138 L CB 1.496 43.485 42.059 -0.116 0.000 1.466 138 L HN 1.288 nan 8.230 nan 0.000 0.409 139 G N -1.339 107.579 108.800 0.197 0.000 2.490 139 G HA2 0.557 4.518 3.960 0.000 0.000 0.308 139 G HA3 0.557 4.518 3.960 0.000 0.000 0.308 139 G C -2.025 173.162 174.900 0.479 0.000 1.286 139 G CA -0.389 44.983 45.100 0.454 0.000 0.825 139 G HN 0.805 nan 8.290 nan 0.000 0.479 140 c N -0.328 118.525 118.600 0.421 0.000 2.498 140 c HA 0.694 5.264 4.570 0.000 0.000 0.316 140 c C -0.408 173.790 174.090 0.179 0.000 1.209 140 c CA -0.572 55.876 56.329 0.198 0.000 1.518 140 c CB 0.711 43.221 42.510 -0.000 0.000 2.147 140 c HN 0.782 nan 8.230 nan 0.000 0.483 141 L N 4.866 126.182 121.223 0.155 0.000 2.257 141 L HA 0.623 4.964 4.340 0.000 0.000 0.290 141 L C -0.515 176.398 176.870 0.072 0.000 1.044 141 L CA 0.273 55.207 54.840 0.157 0.000 0.810 141 L CB 0.860 43.053 42.059 0.223 0.000 1.193 141 L HN 0.507 nan 8.230 nan 0.000 0.425 142 V N 6.035 125.999 119.914 0.083 0.000 2.288 142 V HA 0.390 4.510 4.120 0.000 0.000 0.266 142 V C 0.245 176.437 176.094 0.163 0.000 1.048 142 V CA -0.564 61.755 62.300 0.031 0.000 0.842 142 V CB 0.476 32.289 31.823 -0.016 0.000 1.064 142 V HN 0.738 nan 8.190 nan 0.000 0.472 143 K N 3.076 123.531 120.400 0.092 0.000 2.164 143 K HA 0.398 4.719 4.320 0.000 0.000 0.258 143 K C -0.732 175.965 176.600 0.162 0.000 0.951 143 K CA -0.558 55.824 56.287 0.158 0.000 0.844 143 K CB 0.966 33.579 32.500 0.189 0.000 1.099 143 K HN 0.683 nan 8.250 nan 0.000 0.435 144 D N 2.518 122.996 120.400 0.130 0.000 3.133 144 D HA -0.230 4.410 4.640 0.000 0.000 0.239 144 D C -1.219 175.153 176.300 0.121 0.000 1.136 144 D CA 1.206 55.249 54.000 0.072 0.000 0.898 144 D CB -1.366 39.476 40.800 0.071 0.000 0.959 144 D HN 0.515 nan 8.370 nan 0.000 0.415 145 Y N -1.208 119.126 120.300 0.057 0.000 2.581 145 Y HA 0.809 5.359 4.550 0.000 0.000 0.345 145 Y C -1.380 174.678 175.900 0.264 0.000 1.036 145 Y CA -1.780 56.319 58.100 -0.002 0.000 1.042 145 Y CB 1.726 40.020 38.460 -0.278 0.000 1.289 145 Y HN 0.004 nan 8.280 nan 0.000 0.471 146 F N 3.892 123.979 119.950 0.228 0.000 2.639 146 F HA 0.688 5.215 4.527 0.000 0.000 0.320 146 F C -3.062 172.984 175.800 0.411 0.000 1.128 146 F CA -1.997 56.189 58.000 0.310 0.000 1.037 146 F CB 2.334 41.423 39.000 0.148 0.000 1.288 146 F HN 0.444 nan 8.300 nan 0.000 0.463 147 P HA 0.310 nan 4.420 nan 0.000 0.348 147 P C -0.972 176.392 177.300 0.106 0.000 1.286 147 P CA -0.148 62.601 63.100 -0.585 0.000 0.781 147 P CB 1.189 32.333 31.700 -0.927 0.000 1.688 148 E N -0.215 119.932 120.200 -0.087 0.000 2.345 148 E HA 0.307 4.657 4.350 0.000 0.000 0.259 148 E C -1.868 174.696 176.600 -0.061 0.000 1.117 148 E CA -1.253 55.115 56.400 -0.052 0.000 0.913 148 E CB -0.105 29.432 29.700 -0.271 0.000 1.057 148 E HN 0.386 nan 8.360 nan 0.000 0.432 149 P HA 0.366 nan 4.420 nan 0.000 0.336 149 P C -1.005 176.300 177.300 0.009 0.000 1.288 149 P CA -0.597 62.496 63.100 -0.011 0.000 0.766 149 P CB 0.977 32.654 31.700 -0.038 0.000 1.461 150 V N -0.706 119.180 119.914 -0.047 0.000 2.752 150 V HA 0.416 4.536 4.120 0.000 0.000 0.302 150 V C -0.785 175.255 176.094 -0.090 0.000 1.133 150 V CA -0.355 61.866 62.300 -0.132 0.000 0.919 150 V CB 1.781 33.346 31.823 -0.430 0.000 1.026 150 V HN 0.876 nan 8.190 nan 0.000 0.429 151 T N 3.735 118.239 114.554 -0.083 0.000 2.837 151 T HA 0.812 5.162 4.350 0.000 0.000 0.285 151 T C -0.796 173.859 174.700 -0.074 0.000 0.984 151 T CA -0.572 61.494 62.100 -0.057 0.000 1.049 151 T CB 1.552 70.392 68.868 -0.047 0.000 0.947 151 T HN 0.543 nan 8.240 nan 0.000 0.472 152 V N 3.668 123.553 119.914 -0.047 0.000 2.588 152 V HA 0.739 4.859 4.120 0.000 0.000 0.304 152 V C -0.004 176.063 176.094 -0.045 0.000 1.042 152 V CA -0.699 61.554 62.300 -0.079 0.000 0.877 152 V CB 1.830 33.629 31.823 -0.039 0.000 0.996 152 V HN 1.291 nan 8.190 nan 0.000 0.425 153 S N 2.623 118.247 115.700 -0.126 0.000 2.661 153 S HA 0.820 5.290 4.470 0.000 0.000 0.285 153 S C -1.766 172.734 174.600 -0.166 0.000 1.138 153 S CA -0.879 57.306 58.200 -0.026 0.000 0.855 153 S CB 1.883 65.083 63.200 -0.001 0.000 1.136 153 S HN 0.501 nan 8.310 nan 0.000 0.484 154 W N 0.926 122.236 121.300 0.018 0.000 2.656 154 W HA 0.553 5.214 4.660 0.000 0.000 0.327 154 W C -0.222 176.320 176.519 0.039 0.000 1.041 154 W CA -0.242 57.129 57.345 0.043 0.000 1.229 154 W CB 0.816 30.314 29.460 0.065 0.000 1.397 154 W HN 0.826 nan 8.180 nan 0.000 0.479 155 N N 1.928 120.755 118.700 0.212 0.000 2.725 155 N HA -0.242 4.498 4.740 0.000 0.000 0.251 155 N C 0.186 175.734 175.510 0.063 0.000 1.031 155 N CA 1.649 54.769 53.050 0.118 0.000 0.720 155 N CB -1.734 36.828 38.487 0.126 0.000 0.930 155 N HN 0.543 nan 8.380 nan 0.000 0.543 156 S N -3.304 112.414 115.700 0.029 0.000 3.561 156 S HA -0.143 4.327 4.470 0.000 0.000 0.318 156 S C 1.392 176.007 174.600 0.025 0.000 1.181 156 S CA 1.738 59.943 58.200 0.009 0.000 0.916 156 S CB -1.607 61.593 63.200 0.000 0.000 0.966 156 S HN 1.746 nan 8.310 nan 0.000 0.550 157 G N -0.291 108.542 108.800 0.056 0.000 2.194 157 G HA2 -0.073 3.887 3.960 0.000 0.000 0.236 157 G HA3 -0.073 3.887 3.960 0.000 0.000 0.236 157 G C 0.806 175.742 174.900 0.062 0.000 0.987 157 G CA 0.797 45.933 45.100 0.059 0.000 0.635 157 G HN 1.754 nan 8.290 nan 0.000 0.520 158 A N -0.861 121.996 122.820 0.062 0.000 2.168 158 A HA 0.581 4.902 4.320 0.000 0.000 0.215 158 A C 1.037 178.659 177.584 0.063 0.000 1.152 158 A CA 1.594 53.660 52.037 0.048 0.000 0.716 158 A CB 0.067 19.087 19.000 0.033 0.000 0.794 158 A HN 1.267 nan 8.150 nan 0.000 0.465 159 L N 0.636 121.923 121.223 0.108 0.000 2.316 159 L HA 0.499 4.839 4.340 0.000 0.000 0.280 159 L C 0.781 177.703 176.870 0.086 0.000 1.006 159 L CA 0.775 55.681 54.840 0.108 0.000 0.836 159 L CB 1.454 43.623 42.059 0.184 0.000 1.221 159 L HN 0.253 nan 8.230 nan 0.000 0.418 160 T N -1.048 113.519 114.554 0.022 0.000 3.010 160 T HA 0.151 4.501 4.350 0.000 0.000 0.252 160 T C 0.749 175.404 174.700 -0.074 0.000 0.963 160 T CA 0.496 62.591 62.100 -0.008 0.000 0.952 160 T CB -0.109 68.761 68.868 0.002 0.000 1.182 160 T HN 0.502 nan 8.240 nan 0.000 0.495 161 S N 1.001 116.658 115.700 -0.071 0.000 2.510 161 S HA 0.464 4.935 4.470 0.000 0.000 0.279 161 S C 1.555 176.058 174.600 -0.161 0.000 1.284 161 S CA 0.661 58.801 58.200 -0.101 0.000 1.059 161 S CB -0.341 62.821 63.200 -0.063 0.000 0.901 161 S HN 1.499 nan 8.310 nan 0.000 0.491 162 G N 2.893 111.555 108.800 -0.229 0.000 2.175 162 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 162 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 162 G C 0.045 174.662 174.900 -0.472 0.000 0.982 162 G CA -0.017 44.903 45.100 -0.300 0.000 0.641 162 G HN 1.094 nan 8.290 nan 0.000 0.527 163 V N 3.151 122.798 119.914 -0.444 0.000 2.488 163 V HA 0.460 4.581 4.120 0.000 0.000 0.277 163 V C 0.177 175.958 176.094 -0.523 0.000 1.046 163 V CA -0.447 61.597 62.300 -0.426 0.000 0.986 163 V CB 1.137 32.816 31.823 -0.240 0.000 0.989 163 V HN 0.345 nan 8.190 nan 0.000 0.475 164 H N 2.571 121.539 119.070 -0.170 0.000 2.587 164 H HA 0.374 4.930 4.556 0.000 0.000 0.325 164 H C -0.325 174.837 175.328 -0.275 0.000 1.012 164 H CA -0.427 55.452 56.048 -0.281 0.000 1.213 164 H CB 1.793 31.291 29.762 -0.439 0.000 1.431 164 H HN 0.511 nan 8.280 nan 0.000 0.492 165 T N 5.293 119.788 114.554 -0.097 0.000 2.801 165 T HA 0.233 4.583 4.350 0.000 0.000 0.306 165 T C 0.372 175.041 174.700 -0.052 0.000 1.020 165 T CA -0.537 61.566 62.100 0.004 0.000 0.948 165 T CB -0.206 68.713 68.868 0.085 0.000 0.962 165 T HN 0.192 nan 8.240 nan 0.000 0.465 166 F N 4.154 124.184 119.950 0.133 0.000 2.506 166 F HA 0.289 4.817 4.527 0.000 0.000 0.351 166 F C -1.493 174.370 175.800 0.105 0.000 1.136 166 F CA -2.046 56.019 58.000 0.108 0.000 1.298 166 F CB -0.154 38.907 39.000 0.101 0.000 1.145 166 F HN 0.340 nan 8.300 nan 0.000 0.593 167 P HA 0.103 nan 4.420 nan 0.000 0.266 167 P C -0.804 176.626 177.300 0.217 0.000 1.195 167 P CA -0.244 62.972 63.100 0.194 0.000 0.768 167 P CB 0.375 32.176 31.700 0.167 0.000 0.838 168 A N 2.864 125.795 122.820 0.184 0.000 2.445 168 A HA 0.388 4.708 4.320 0.000 0.000 0.242 168 A C -0.149 177.580 177.584 0.240 0.000 1.075 168 A CA 0.067 52.234 52.037 0.218 0.000 0.777 168 A CB 0.050 19.136 19.000 0.143 0.000 1.013 168 A HN 0.387 nan 8.150 nan 0.000 0.493 169 V N 2.868 122.932 119.914 0.249 0.000 2.789 169 V HA 0.321 4.441 4.120 0.000 0.000 0.311 169 V C -0.104 176.074 176.094 0.140 0.000 1.073 169 V CA -0.514 61.900 62.300 0.190 0.000 0.921 169 V CB 1.801 33.688 31.823 0.107 0.000 1.009 169 V HN 0.810 nan 8.190 nan 0.000 0.426 170 L N 3.995 125.242 121.223 0.040 0.000 2.349 170 L HA 0.397 4.737 4.340 0.000 0.000 0.275 170 L C 0.344 177.150 176.870 -0.107 0.000 1.115 170 L CA -0.003 54.738 54.840 -0.165 0.000 0.820 170 L CB 1.034 42.961 42.059 -0.221 0.000 1.135 170 L HN 0.699 nan 8.230 nan 0.000 0.445 171 Q N 0.784 120.501 119.800 -0.139 0.000 2.180 171 Q HA 0.180 4.521 4.340 0.000 0.000 0.241 171 Q C 0.993 176.933 176.000 -0.101 0.000 0.970 171 Q CA -0.327 55.423 55.803 -0.089 0.000 0.919 171 Q CB 1.278 29.976 28.738 -0.068 0.000 1.222 171 Q HN 0.735 nan 8.270 nan 0.000 0.482 172 S N -0.667 114.991 115.700 -0.070 0.000 2.500 172 S HA -0.151 4.319 4.470 0.000 0.000 0.239 172 S C 1.641 176.192 174.600 -0.082 0.000 0.989 172 S CA 1.198 59.357 58.200 -0.068 0.000 0.951 172 S CB -0.329 62.843 63.200 -0.047 0.000 0.759 172 S HN 0.645 nan 8.310 nan 0.000 0.523 173 S N 0.276 115.922 115.700 -0.091 0.000 2.562 173 S HA 0.389 4.860 4.470 0.000 0.000 0.221 173 S C 1.695 176.203 174.600 -0.153 0.000 0.975 173 S CA 0.561 58.701 58.200 -0.100 0.000 0.918 173 S CB -0.750 62.404 63.200 -0.078 0.000 0.772 173 S HN 1.497 nan 8.310 nan 0.000 0.531 174 G N 0.203 108.888 108.800 -0.193 0.000 2.176 174 G HA2 -0.187 3.773 3.960 0.000 0.000 0.253 174 G HA3 -0.187 3.773 3.960 0.000 0.000 0.253 174 G C -0.218 174.455 174.900 -0.379 0.000 0.979 174 G CA 0.267 45.198 45.100 -0.282 0.000 0.641 174 G HN 0.448 nan 8.290 nan 0.000 0.530 175 L N -0.045 121.005 121.223 -0.289 0.000 2.360 175 L HA 0.733 5.073 4.340 0.000 0.000 0.271 175 L C 0.551 177.215 176.870 -0.344 0.000 1.057 175 L CA -1.853 52.833 54.840 -0.256 0.000 0.803 175 L CB 0.514 42.500 42.059 -0.122 0.000 1.207 175 L HN 0.119 nan 8.230 nan 0.000 0.445 176 Y N 0.085 120.188 120.300 -0.327 0.000 2.307 176 Y HA 0.544 5.095 4.550 0.000 0.000 0.324 176 Y C 0.657 176.264 175.900 -0.488 0.000 1.238 176 Y CA 0.135 57.934 58.100 -0.502 0.000 1.280 176 Y CB 1.620 39.545 38.460 -0.891 0.000 1.248 176 Y HN 0.524 nan 8.280 nan 0.000 0.508 177 S N 2.095 117.799 115.700 0.007 0.000 2.536 177 S HA 0.809 5.279 4.470 0.000 0.000 0.271 177 S C -1.859 172.885 174.600 0.240 0.000 1.134 177 S CA -0.644 57.647 58.200 0.152 0.000 0.897 177 S CB 0.613 63.872 63.200 0.098 0.000 1.094 177 S HN 0.575 nan 8.310 nan 0.000 0.473 178 L N 0.658 122.059 121.223 0.297 0.000 2.568 178 L HA 0.912 5.252 4.340 0.000 0.000 0.257 178 L C -0.732 176.277 176.870 0.231 0.000 1.024 178 L CA -0.490 54.505 54.840 0.258 0.000 0.854 178 L CB 1.461 43.701 42.059 0.302 0.000 1.460 178 L HN 0.430 nan 8.230 nan 0.000 0.409 179 S N -0.077 115.784 115.700 0.269 0.000 2.568 179 S HA 0.830 5.300 4.470 0.000 0.000 0.302 179 S C -1.028 173.840 174.600 0.447 0.000 1.082 179 S CA -0.500 57.881 58.200 0.302 0.000 1.009 179 S CB 1.650 64.979 63.200 0.215 0.000 1.069 179 S HN 0.855 nan 8.310 nan 0.000 0.500 180 S N 1.889 117.828 115.700 0.398 0.000 2.647 180 S HA 0.691 5.162 4.470 0.000 0.000 0.300 180 S C -0.843 174.050 174.600 0.488 0.000 1.129 180 S CA -0.596 57.869 58.200 0.442 0.000 1.029 180 S CB 0.436 63.905 63.200 0.448 0.000 1.007 180 S HN 0.724 nan 8.310 nan 0.000 0.484 181 V N 2.700 122.803 119.914 0.314 0.000 2.960 181 V HA 1.005 5.125 4.120 0.000 0.000 0.315 181 V C -0.593 175.389 176.094 -0.187 0.000 1.087 181 V CA -0.679 61.693 62.300 0.119 0.000 0.982 181 V CB 1.539 33.484 31.823 0.204 0.000 1.039 181 V HN 0.693 nan 8.190 nan 0.000 0.437 182 V N 1.685 121.345 119.914 -0.422 0.000 2.925 182 V HA 0.744 4.864 4.120 0.000 0.000 0.311 182 V C -0.257 175.618 176.094 -0.364 0.000 1.104 182 V CA 0.107 62.088 62.300 -0.532 0.000 0.954 182 V CB 2.650 33.899 31.823 -0.957 0.000 1.022 182 V HN 1.201 nan 8.190 nan 0.000 0.427 183 T N 5.044 119.435 114.554 -0.272 0.000 2.794 183 T HA 0.724 5.074 4.350 0.000 0.000 0.280 183 T C -0.604 173.977 174.700 -0.198 0.000 0.987 183 T CA -0.092 61.896 62.100 -0.187 0.000 0.993 183 T CB 1.202 70.014 68.868 -0.094 0.000 0.939 183 T HN 1.223 nan 8.240 nan 0.000 0.449 184 V N 1.853 121.655 119.914 -0.186 0.000 3.159 184 V HA 0.770 4.890 4.120 0.000 0.000 0.308 184 V C -3.123 172.929 176.094 -0.071 0.000 1.190 184 V CA -3.322 58.896 62.300 -0.138 0.000 1.037 184 V CB 1.729 33.412 31.823 -0.233 0.000 1.060 184 V HN 0.478 nan 8.190 nan 0.000 0.437 185 P HA 0.183 nan 4.420 nan 0.000 0.263 185 P C 0.944 178.248 177.300 0.006 0.000 1.195 185 P CA 0.508 63.608 63.100 0.000 0.000 0.762 185 P CB 0.868 32.581 31.700 0.021 0.000 0.799 186 S N 1.357 117.056 115.700 -0.002 0.000 2.474 186 S HA -0.142 4.328 4.470 0.000 0.000 0.235 186 S C 1.615 176.229 174.600 0.022 0.000 0.997 186 S CA 1.195 59.397 58.200 0.003 0.000 0.949 186 S CB -0.972 62.227 63.200 -0.002 0.000 0.766 186 S HN 0.508 nan 8.310 nan 0.000 0.517 187 S N 1.938 117.653 115.700 0.025 0.000 2.496 187 S HA 0.002 4.472 4.470 0.000 0.000 0.224 187 S C 1.838 176.465 174.600 0.045 0.000 0.996 187 S CA 0.570 58.788 58.200 0.030 0.000 0.927 187 S CB -0.575 62.638 63.200 0.021 0.000 0.774 187 S HN 0.714 nan 8.310 nan 0.000 0.524 188 S N 1.379 117.118 115.700 0.066 0.000 2.496 188 S HA 0.160 4.630 4.470 0.000 0.000 0.224 188 S C 1.613 176.300 174.600 0.144 0.000 0.996 188 S CA -0.031 58.228 58.200 0.098 0.000 0.927 188 S CB -0.624 62.657 63.200 0.135 0.000 0.774 188 S HN 0.273 nan 8.310 nan 0.000 0.524 189 L N 2.282 123.588 121.223 0.137 0.000 2.283 189 L HA 0.023 4.363 4.340 0.000 0.000 0.217 189 L C 1.818 178.768 176.870 0.133 0.000 1.104 189 L CA 1.500 56.435 54.840 0.159 0.000 0.772 189 L CB -1.350 40.760 42.059 0.085 0.000 0.899 189 L HN 0.624 nan 8.230 nan 0.000 0.439 190 G N -3.172 105.680 108.800 0.086 0.000 4.547 190 G HA2 0.398 4.358 3.960 0.000 0.000 0.301 190 G HA3 0.398 4.358 3.960 0.000 0.000 0.301 190 G C 0.567 175.489 174.900 0.036 0.000 1.240 190 G CA 0.531 45.666 45.100 0.058 0.000 0.970 190 G HN 0.351 nan 8.290 nan 0.000 0.574 191 T N -1.243 113.328 114.554 0.028 0.000 3.469 191 T HA 0.131 4.481 4.350 0.000 0.000 0.242 191 T C 0.455 175.128 174.700 -0.045 0.000 0.994 191 T CA -0.215 61.884 62.100 -0.003 0.000 1.152 191 T CB 0.200 69.068 68.868 0.001 0.000 1.205 191 T HN 0.260 nan 8.240 nan 0.000 0.372 192 Q N 3.786 123.523 119.800 -0.104 0.000 2.271 192 Q HA 0.455 4.795 4.340 0.000 0.000 0.258 192 Q C -0.213 175.577 176.000 -0.349 0.000 0.936 192 Q CA -0.575 55.102 55.803 -0.211 0.000 0.909 192 Q CB 0.797 29.380 28.738 -0.258 0.000 1.253 192 Q HN 0.465 nan 8.270 nan 0.000 0.440 193 T N 0.737 115.151 114.554 -0.233 0.000 2.855 193 T HA 0.303 4.653 4.350 0.000 0.000 0.314 193 T C -0.648 173.871 174.700 -0.301 0.000 1.077 193 T CA 0.004 62.013 62.100 -0.153 0.000 1.095 193 T CB 0.105 68.946 68.868 -0.045 0.000 0.987 193 T HN 0.462 nan 8.240 nan 0.000 0.546 194 Y N 1.081 121.457 120.300 0.127 0.000 2.338 194 Y HA 0.583 5.133 4.550 0.000 0.000 0.328 194 Y C 0.005 176.048 175.900 0.238 0.000 0.965 194 Y CA -1.118 57.118 58.100 0.226 0.000 1.208 194 Y CB 1.254 39.869 38.460 0.257 0.000 1.132 194 Y HN 0.585 nan 8.280 nan 0.000 0.469 195 I N 3.855 124.606 120.570 0.301 0.000 2.433 195 I HA 0.425 4.595 4.170 0.000 0.000 0.292 195 I C -0.515 175.495 176.117 -0.178 0.000 1.001 195 I CA -0.910 60.430 61.300 0.066 0.000 1.119 195 I CB 1.292 39.297 38.000 0.009 0.000 1.289 195 I HN 0.621 nan 8.210 nan 0.000 0.438 196 c N 2.576 120.844 118.600 -0.554 0.000 2.319 196 c HA 0.573 5.143 4.570 0.000 0.000 0.335 196 c C -0.207 173.581 174.090 -0.505 0.000 1.274 196 c CA -0.974 54.743 56.329 -1.021 0.000 1.806 196 c CB -0.645 41.027 42.510 -1.396 0.000 2.329 196 c HN 0.808 nan 8.230 nan 0.000 0.524 197 N N 2.090 120.542 118.700 -0.413 0.000 2.485 197 N HA 0.510 5.250 4.740 0.000 0.000 0.243 197 N C -0.876 174.506 175.510 -0.213 0.000 0.987 197 N CA -0.454 52.455 53.050 -0.235 0.000 0.940 197 N CB 1.406 39.803 38.487 -0.150 0.000 1.122 197 N HN 0.627 nan 8.380 nan 0.000 0.509 198 V N 2.179 121.979 119.914 -0.190 0.000 2.394 198 V HA 0.335 4.456 4.120 0.000 0.000 0.282 198 V C -0.116 175.905 176.094 -0.122 0.000 1.031 198 V CA -0.753 61.447 62.300 -0.167 0.000 0.881 198 V CB 1.126 32.839 31.823 -0.183 0.000 0.982 198 V HN 0.705 nan 8.190 nan 0.000 0.451 199 N N 1.609 120.246 118.700 -0.105 0.000 2.346 199 N HA 0.499 5.240 4.740 0.000 0.000 0.289 199 N C -1.222 174.258 175.510 -0.049 0.000 1.027 199 N CA -0.595 52.412 53.050 -0.072 0.000 0.864 199 N CB 1.139 39.584 38.487 -0.070 0.000 1.370 199 N HN 0.845 nan 8.380 nan 0.000 0.481 200 H N 2.020 121.006 119.070 -0.140 0.000 2.675 200 H HA 0.322 4.878 4.556 0.000 0.000 0.258 200 H C 0.262 175.539 175.328 -0.084 0.000 1.271 200 H CA -0.443 55.519 56.048 -0.143 0.000 1.462 200 H CB 0.614 30.275 29.762 -0.169 0.000 1.467 200 H HN 0.495 nan 8.280 nan 0.000 0.501 201 K N 3.245 123.458 120.400 -0.311 0.000 2.063 201 K HA -0.061 4.259 4.320 0.000 0.000 0.208 201 K C -0.936 175.504 176.600 -0.266 0.000 1.048 201 K CA 1.709 57.858 56.287 -0.230 0.000 0.928 201 K CB -0.510 31.888 32.500 -0.170 0.000 0.713 201 K HN 0.482 nan 8.250 nan 0.000 0.442 202 P HA -0.148 nan 4.420 nan 0.000 0.219 202 P C 0.905 178.126 177.300 -0.130 0.000 1.146 202 P CA 1.449 64.376 63.100 -0.288 0.000 0.808 202 P CB 0.144 31.627 31.700 -0.363 0.000 0.779 203 S N -3.438 112.215 115.700 -0.077 0.000 2.523 203 S HA 0.123 4.593 4.470 0.000 0.000 0.217 203 S C 0.831 175.470 174.600 0.064 0.000 0.996 203 S CA -0.175 58.099 58.200 0.123 0.000 0.921 203 S CB -0.707 62.713 63.200 0.367 0.000 0.829 203 S HN -0.050 nan 8.310 nan 0.000 0.495 204 N N 0.898 119.600 118.700 0.004 0.000 2.818 204 N HA -0.112 4.628 4.740 0.000 0.000 0.250 204 N C -1.064 174.454 175.510 0.013 0.000 1.108 204 N CA 1.111 54.158 53.050 -0.005 0.000 0.745 204 N CB -1.984 36.502 38.487 -0.001 0.000 1.104 204 N HN 0.487 nan 8.380 nan 0.000 0.557 205 T N 0.886 115.467 114.554 0.045 0.000 2.749 205 T HA 0.563 4.913 4.350 0.000 0.000 0.295 205 T C 0.384 175.081 174.700 -0.005 0.000 0.936 205 T CA 0.017 62.136 62.100 0.030 0.000 1.060 205 T CB 1.394 70.295 68.868 0.056 0.000 0.904 205 T HN 0.325 nan 8.240 nan 0.000 0.500 206 A N 4.028 126.833 122.820 -0.026 0.000 2.363 206 A HA 0.687 5.007 4.320 0.000 0.000 0.296 206 A C -0.565 176.986 177.584 -0.056 0.000 1.237 206 A CA -0.582 51.428 52.037 -0.045 0.000 0.773 206 A CB 0.824 19.800 19.000 -0.040 0.000 1.153 206 A HN 0.655 nan 8.150 nan 0.000 0.473 207 V N 2.147 122.014 119.914 -0.079 0.000 2.628 207 V HA 0.481 4.601 4.120 0.000 0.000 0.306 207 V C -0.819 175.214 176.094 -0.103 0.000 1.045 207 V CA -0.612 61.636 62.300 -0.087 0.000 0.905 207 V CB 2.084 33.842 31.823 -0.109 0.000 0.997 207 V HN 0.824 nan 8.190 nan 0.000 0.436 208 D N 3.138 123.486 120.400 -0.086 0.000 2.408 208 D HA 0.301 4.941 4.640 0.000 0.000 0.261 208 D C -0.474 175.779 176.300 -0.078 0.000 1.190 208 D CA -0.542 53.403 54.000 -0.093 0.000 0.910 208 D CB 1.579 42.339 40.800 -0.067 0.000 1.097 208 D HN 0.291 nan 8.370 nan 0.000 0.522 209 K N 0.995 121.333 120.400 -0.104 0.000 2.227 209 K HA 0.584 4.904 4.320 0.000 0.000 0.280 209 K C -0.718 175.861 176.600 -0.034 0.000 1.041 209 K CA -0.592 55.658 56.287 -0.061 0.000 0.905 209 K CB 1.112 33.572 32.500 -0.066 0.000 1.068 209 K HN 0.265 nan 8.250 nan 0.000 0.470 210 A N 3.853 126.684 122.820 0.018 0.000 2.320 210 A HA 0.408 4.728 4.320 0.000 0.000 0.287 210 A C -0.738 176.910 177.584 0.107 0.000 1.181 210 A CA -0.634 51.443 52.037 0.067 0.000 0.831 210 A CB 0.526 19.562 19.000 0.060 0.000 1.102 210 A HN 0.650 nan 8.150 nan 0.000 0.513 211 V N 3.972 123.992 119.914 0.177 0.000 2.328 211 V HA 0.617 4.738 4.120 0.000 0.000 0.278 211 V C -0.288 175.920 176.094 0.191 0.000 1.021 211 V CA -0.379 62.035 62.300 0.191 0.000 0.838 211 V CB 0.853 32.825 31.823 0.248 0.000 0.999 211 V HN 0.981 nan 8.190 nan 0.000 0.447 212 E N 6.232 126.514 120.200 0.137 0.000 2.263 212 E HA 0.688 5.038 4.350 0.000 0.000 0.264 212 E C -2.921 173.734 176.600 0.092 0.000 0.923 212 E CA -2.666 53.806 56.400 0.120 0.000 0.802 212 E CB 1.360 31.116 29.700 0.095 0.000 1.228 212 E HN 0.446 nan 8.360 nan 0.000 0.417 213 P HA -0.073 nan 4.420 nan 0.000 0.266 213 P C -0.605 176.725 177.300 0.050 0.000 1.193 213 P CA 0.102 63.236 63.100 0.058 0.000 0.770 213 P CB 0.393 32.125 31.700 0.052 0.000 0.836 214 K N 1.587 122.011 120.400 0.041 0.000 2.382 214 K HA 0.329 4.649 4.320 0.000 0.000 0.275 214 K C 0.355 176.972 176.600 0.029 0.000 1.009 214 K CA 0.419 56.726 56.287 0.034 0.000 0.970 214 K CB 0.655 33.172 32.500 0.028 0.000 0.934 214 K HN 0.376 nan 8.250 nan 0.000 0.479 215 S N 0.451 116.167 115.700 0.027 0.000 2.685 215 S HA 0.709 5.179 4.470 0.000 0.000 0.282 215 S C -1.152 173.459 174.600 0.018 0.000 1.159 215 S CA -0.627 57.586 58.200 0.022 0.000 0.833 215 S CB 0.802 64.016 63.200 0.025 0.000 1.151 215 S HN 0.833 nan 8.310 nan 0.000 0.485 216 C N 0.000 119.309 119.300 0.015 0.000 2.653 216 C HA 0.000 4.460 4.460 0.000 0.000 0.325 216 C CA 0.000 59.025 59.018 0.012 0.000 1.963 216 C CB 0.000 27.746 27.740 0.010 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568