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 1nqw_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 Q N 4.425 124.222 119.800 -0.006 0.000 2.286 2 Q HA 0.581 4.921 4.340 -0.000 0.000 0.257 2 Q C -1.031 174.954 176.000 -0.025 0.000 0.941 2 Q CA 0.121 55.898 55.803 -0.043 0.000 0.912 2 Q CB 1.409 30.143 28.738 -0.006 0.000 1.192 2 Q HN 0.548 nan 8.270 nan 0.000 0.410 3 I N 3.044 123.547 120.570 -0.112 0.000 2.436 3 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 3 I C -1.167 174.866 176.117 -0.140 0.000 1.010 3 I CA -0.879 60.394 61.300 -0.046 0.000 1.098 3 I CB 1.056 39.038 38.000 -0.029 0.000 1.266 3 I HN 0.544 nan 8.210 nan 0.000 0.434 4 Y N 4.719 125.019 120.300 0.000 0.000 2.364 4 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 4 Y C 0.103 176.013 175.900 0.016 0.000 0.975 4 Y CA -0.597 57.504 58.100 0.002 0.000 1.089 4 Y CB 1.789 40.243 38.460 -0.010 0.000 1.192 4 Y HN 0.550 nan 8.280 nan 0.000 0.454 5 E N 0.833 121.134 120.200 0.168 0.000 2.430 5 E HA 0.726 5.076 4.350 -0.000 0.000 0.279 5 E C -1.250 175.416 176.600 0.111 0.000 1.003 5 E CA -1.445 55.029 56.400 0.124 0.000 0.801 5 E CB 1.881 31.630 29.700 0.081 0.000 1.313 5 E HN 0.714 nan 8.360 nan 0.000 0.459 6 G N 1.293 110.151 108.800 0.097 0.000 2.379 6 G HA2 0.434 4.394 3.960 -0.000 0.000 0.327 6 G HA3 0.434 4.394 3.960 -0.000 0.000 0.327 6 G C -0.425 174.511 174.900 0.061 0.000 1.145 6 G CA -0.798 44.354 45.100 0.086 0.000 0.905 6 G HN 0.577 nan 8.290 nan 0.000 0.466 7 K N 0.829 121.263 120.400 0.056 0.000 2.179 7 K HA 0.439 4.759 4.320 -0.000 0.000 0.238 7 K C -0.022 176.602 176.600 0.041 0.000 1.033 7 K CA -0.815 55.502 56.287 0.049 0.000 0.926 7 K CB 1.199 33.729 32.500 0.051 0.000 1.151 7 K HN 0.311 nan 8.250 nan 0.000 0.492 8 L N 0.827 122.079 121.223 0.048 0.000 2.910 8 L HA 0.114 4.454 4.340 -0.000 0.000 0.252 8 L C 0.058 176.987 176.870 0.099 0.000 1.195 8 L CA -0.490 54.363 54.840 0.021 0.000 1.003 8 L CB 0.459 42.532 42.059 0.024 0.000 1.328 8 L HN 0.750 nan 8.230 nan 0.000 0.540 9 T N -2.222 112.394 114.554 0.104 0.000 2.817 9 T HA 0.519 4.869 4.350 -0.000 0.000 0.293 9 T C 0.748 175.511 174.700 0.105 0.000 0.964 9 T CA -0.333 61.839 62.100 0.121 0.000 1.085 9 T CB 2.479 71.399 68.868 0.086 0.000 0.921 9 T HN 0.144 nan 8.240 nan 0.000 0.502 10 A N 1.848 124.745 122.820 0.128 0.000 2.460 10 A HA 0.303 4.623 4.320 -0.000 0.000 0.258 10 A C 0.670 178.333 177.584 0.130 0.000 1.300 10 A CA -0.512 51.619 52.037 0.156 0.000 0.913 10 A CB -0.476 18.638 19.000 0.191 0.000 1.031 10 A HN 0.924 nan 8.150 nan 0.000 0.512 11 E N 0.045 120.298 120.200 0.087 0.000 2.558 11 E HA 0.269 4.619 4.350 -0.000 0.000 0.255 11 E C 1.348 177.971 176.600 0.039 0.000 0.968 11 E CA 0.916 57.352 56.400 0.060 0.000 0.939 11 E CB 0.000 29.728 29.700 0.045 0.000 0.921 11 E HN 0.744 nan 8.360 nan 0.000 0.477 12 G N 3.782 112.598 108.800 0.027 0.000 2.184 12 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 12 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 12 G C 0.229 175.100 174.900 -0.048 0.000 0.975 12 G CA 0.346 45.444 45.100 -0.004 0.000 0.642 12 G HN 0.476 nan 8.290 nan 0.000 0.536 13 L N -0.068 121.122 121.223 -0.055 0.000 2.418 13 L HA 0.655 4.995 4.340 -0.000 0.000 0.265 13 L C 0.899 177.546 176.870 -0.372 0.000 1.143 13 L CA -0.625 54.064 54.840 -0.252 0.000 0.809 13 L CB 0.969 42.853 42.059 -0.293 0.000 1.124 13 L HN 0.132 nan 8.230 nan 0.000 0.456 14 R N 2.163 122.311 120.500 -0.587 0.000 2.480 14 R HA 0.592 4.932 4.340 -0.000 0.000 0.306 14 R C -1.531 174.393 176.300 -0.627 0.000 0.958 14 R CA -0.405 55.450 56.100 -0.409 0.000 0.861 14 R CB 1.647 31.826 30.300 -0.202 0.000 1.171 14 R HN 0.267 nan 8.270 nan 0.000 0.445 15 F N 0.143 120.074 119.950 -0.032 0.000 2.532 15 F HA 0.580 5.107 4.527 -0.000 0.000 0.321 15 F C 0.940 176.720 175.800 -0.033 0.000 1.089 15 F CA -0.973 57.003 58.000 -0.041 0.000 0.926 15 F CB 2.209 41.178 39.000 -0.052 0.000 1.168 15 F HN 0.536 nan 8.300 nan 0.000 0.459 16 G N 2.656 111.540 108.800 0.139 0.000 2.343 16 G HA2 0.685 4.645 3.960 -0.000 0.000 0.319 16 G HA3 0.685 4.645 3.960 -0.000 0.000 0.319 16 G C -1.103 173.842 174.900 0.075 0.000 1.126 16 G CA -0.510 44.636 45.100 0.077 0.000 0.889 16 G HN 0.576 nan 8.290 nan 0.000 0.457 17 I N 1.914 122.514 120.570 0.049 0.000 2.406 17 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 17 I C -0.570 175.558 176.117 0.018 0.000 0.999 17 I CA -0.969 60.346 61.300 0.025 0.000 1.124 17 I CB 2.435 40.443 38.000 0.013 0.000 1.289 17 I HN 0.055 nan 8.210 nan 0.000 0.441 18 V N 5.626 125.547 119.914 0.012 0.000 2.357 18 V HA 0.700 4.820 4.120 -0.000 0.000 0.284 18 V C 0.049 176.149 176.094 0.011 0.000 1.018 18 V CA -0.436 61.871 62.300 0.012 0.000 0.841 18 V CB 1.404 33.231 31.823 0.007 0.000 0.991 18 V HN 0.815 nan 8.190 nan 0.000 0.437 19 A N 3.918 126.750 122.820 0.020 0.000 2.343 19 A HA 0.823 5.143 4.320 -0.000 0.000 0.308 19 A C 0.135 177.747 177.584 0.046 0.000 1.092 19 A CA -0.496 51.558 52.037 0.027 0.000 0.751 19 A CB 1.440 20.457 19.000 0.029 0.000 1.203 19 A HN 0.892 nan 8.150 nan 0.000 0.452 20 S N 1.944 117.680 115.700 0.060 0.000 2.632 20 S HA 0.466 4.936 4.470 -0.000 0.000 0.267 20 S C 0.678 175.349 174.600 0.119 0.000 1.276 20 S CA -0.658 57.599 58.200 0.094 0.000 0.998 20 S CB 1.125 64.392 63.200 0.112 0.000 0.953 20 S HN 0.705 nan 8.310 nan 0.000 0.547 21 R N -1.012 119.572 120.500 0.140 0.000 2.254 21 R HA 0.265 4.605 4.340 -0.000 0.000 0.193 21 R C -0.113 176.296 176.300 0.182 0.000 0.929 21 R CA -0.193 55.987 56.100 0.133 0.000 1.038 21 R CB -0.053 30.284 30.300 0.061 0.000 1.009 21 R HN 0.604 nan 8.270 nan 0.000 0.512 22 F N 3.182 123.191 119.950 0.098 0.000 2.607 22 F HA -0.074 4.453 4.527 -0.000 0.000 0.374 22 F C 0.522 176.383 175.800 0.101 0.000 1.104 22 F CA 0.531 58.593 58.000 0.103 0.000 1.296 22 F CB 0.395 39.453 39.000 0.095 0.000 1.085 22 F HN 0.166 nan 8.300 nan 0.000 0.584 23 N N 3.217 121.980 118.700 0.106 0.000 2.735 23 N HA -0.296 4.444 4.740 -0.000 0.000 0.248 23 N C 1.192 176.726 175.510 0.039 0.000 1.083 23 N CA 1.141 54.256 53.050 0.109 0.000 0.703 23 N CB -1.446 37.190 38.487 0.249 0.000 1.005 23 N HN 0.861 nan 8.380 nan 0.000 0.550 24 H N -1.055 118.018 119.070 0.005 0.000 2.421 24 H HA 0.012 4.568 4.556 -0.000 0.000 0.298 24 H C 1.737 177.071 175.328 0.009 0.000 1.087 24 H CA 1.507 57.562 56.048 0.012 0.000 1.330 24 H CB -0.232 29.527 29.762 -0.006 0.000 1.388 24 H HN 0.346 nan 8.280 nan 0.000 0.526 25 A N 1.519 123.856 122.820 -0.806 0.000 2.024 25 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 25 A C 2.700 180.176 177.584 -0.180 0.000 1.164 25 A CA 1.412 53.155 52.037 -0.490 0.000 0.643 25 A CB -0.595 18.161 19.000 -0.406 0.000 0.806 25 A HN 0.441 nan 8.150 nan 0.000 0.451 26 L N -1.664 119.492 121.223 -0.113 0.000 2.286 26 L HA -0.002 4.338 4.340 -0.000 0.000 0.203 26 L C 2.389 179.258 176.870 -0.002 0.000 1.068 26 L CA 0.341 55.159 54.840 -0.036 0.000 0.811 26 L CB -0.493 41.559 42.059 -0.011 0.000 0.989 26 L HN 0.153 nan 8.230 nan 0.000 0.467 27 V N 0.404 120.331 119.914 0.022 0.000 2.324 27 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 27 V C 2.078 178.199 176.094 0.045 0.000 1.060 27 V CA 2.029 64.356 62.300 0.045 0.000 1.042 27 V CB -0.558 31.313 31.823 0.081 0.000 0.650 27 V HN 0.440 nan 8.190 nan 0.000 0.450 28 D N -0.250 120.182 120.400 0.054 0.000 2.182 28 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 28 D C 2.373 178.697 176.300 0.040 0.000 0.986 28 D CA 0.940 54.976 54.000 0.060 0.000 0.847 28 D CB -0.265 40.586 40.800 0.085 0.000 0.942 28 D HN 0.377 nan 8.370 nan 0.000 0.467 29 R N 0.298 120.813 120.500 0.026 0.000 2.090 29 R HA 0.031 4.371 4.340 -0.000 0.000 0.228 29 R C 2.572 178.895 176.300 0.040 0.000 1.110 29 R CA 0.251 56.367 56.100 0.027 0.000 0.973 29 R CB -0.816 29.492 30.300 0.013 0.000 0.869 29 R HN 0.317 nan 8.270 nan 0.000 0.440 30 L N 0.445 121.689 121.223 0.034 0.000 2.046 30 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 30 L C 2.494 179.387 176.870 0.038 0.000 1.077 30 L CA 0.958 55.821 54.840 0.038 0.000 0.747 30 L CB -0.659 41.410 42.059 0.017 0.000 0.896 30 L HN -0.084 nan 8.230 nan 0.000 0.432 31 V N 0.034 119.968 119.914 0.033 0.000 2.427 31 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 31 V C 2.372 178.486 176.094 0.034 0.000 1.051 31 V CA 1.696 64.012 62.300 0.026 0.000 1.048 31 V CB -0.419 31.422 31.823 0.030 0.000 0.666 31 V HN 0.442 nan 8.190 nan 0.000 0.456 32 E N 0.218 120.446 120.200 0.047 0.000 2.077 32 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 32 E C 2.311 178.967 176.600 0.094 0.000 0.989 32 E CA 1.280 57.715 56.400 0.058 0.000 0.800 32 E CB -0.490 29.243 29.700 0.055 0.000 0.746 32 E HN 0.645 nan 8.360 nan 0.000 0.452 33 G N 0.911 109.785 108.800 0.124 0.000 2.402 33 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 33 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 33 G C 1.671 176.679 174.900 0.180 0.000 1.162 33 G CA 0.769 46.023 45.100 0.255 0.000 0.777 33 G HN 0.349 nan 8.290 nan 0.000 0.539 34 A N 0.784 123.628 122.820 0.040 0.000 1.877 34 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 34 A C 2.407 179.904 177.584 -0.145 0.000 1.186 34 A CA 1.321 53.297 52.037 -0.101 0.000 0.620 34 A CB -0.372 18.574 19.000 -0.091 0.000 0.822 34 A HN 0.372 nan 8.150 nan 0.000 0.443 35 I N -0.374 120.161 120.570 -0.058 0.000 2.179 35 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 35 I C 2.319 178.414 176.117 -0.036 0.000 1.088 35 I CA 1.879 63.148 61.300 -0.050 0.000 1.357 35 I CB -0.426 37.571 38.000 -0.004 0.000 1.051 35 I HN 0.423 nan 8.210 nan 0.000 0.409 36 D N 0.259 120.676 120.400 0.029 0.000 2.123 36 D HA -0.254 4.386 4.640 -0.000 0.000 0.196 36 D C 2.320 178.651 176.300 0.050 0.000 0.992 36 D CA 1.411 55.465 54.000 0.089 0.000 0.833 36 D CB -0.160 40.758 40.800 0.196 0.000 0.954 36 D HN 0.406 nan 8.370 nan 0.000 0.455 37 C N -0.354 118.859 119.300 -0.146 0.000 2.432 37 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 37 C C 2.742 177.599 174.990 -0.222 0.000 1.249 37 C CA 0.590 59.308 59.018 -0.501 0.000 1.725 37 C CB -1.412 25.547 27.740 -1.302 0.000 2.028 37 C HN 0.443 nan 8.230 nan 0.000 0.477 38 I N 0.412 120.811 120.570 -0.286 0.000 2.142 38 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 38 I C 2.545 178.635 176.117 -0.045 0.000 1.078 38 I CA 1.718 62.872 61.300 -0.244 0.000 1.343 38 I CB -0.519 37.288 38.000 -0.321 0.000 1.046 38 I HN 0.202 nan 8.210 nan 0.000 0.405 39 V N 0.705 120.607 119.914 -0.019 0.000 2.295 39 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 39 V C 2.392 178.504 176.094 0.030 0.000 1.049 39 V CA 1.824 64.137 62.300 0.021 0.000 1.024 39 V CB -0.699 31.138 31.823 0.023 0.000 0.648 39 V HN 0.363 nan 8.190 nan 0.000 0.447 40 R N -1.050 119.467 120.500 0.028 0.000 2.307 40 R HA -0.025 4.315 4.340 -0.000 0.000 0.199 40 R C 1.604 177.845 176.300 -0.098 0.000 1.000 40 R CA 0.554 56.647 56.100 -0.012 0.000 1.023 40 R CB -0.191 30.115 30.300 0.011 0.000 0.908 40 R HN 0.624 nan 8.270 nan 0.000 0.473 41 H N -1.104 117.945 119.070 -0.035 0.000 2.526 41 H HA 0.149 4.705 4.556 -0.000 0.000 0.274 41 H C 1.162 176.488 175.328 -0.002 0.000 0.999 41 H CA 0.737 56.766 56.048 -0.032 0.000 1.157 41 H CB 0.845 30.552 29.762 -0.092 0.000 1.407 41 H HN 0.421 nan 8.280 nan 0.000 0.568 42 G N -0.536 108.314 108.800 0.083 0.000 2.179 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 42 G C 0.811 175.760 174.900 0.082 0.000 0.990 42 G CA -0.148 44.994 45.100 0.070 0.000 0.646 42 G HN 0.700 nan 8.290 nan 0.000 0.517 43 G N -0.088 108.774 108.800 0.104 0.000 2.527 43 G HA2 0.534 4.494 3.960 -0.000 0.000 0.248 43 G HA3 0.534 4.494 3.960 -0.000 0.000 0.248 43 G C 0.152 175.107 174.900 0.093 0.000 1.231 43 G CA -0.476 44.704 45.100 0.134 0.000 0.838 43 G HN 0.482 nan 8.290 nan 0.000 0.570 44 R N 0.524 121.077 120.500 0.089 0.000 2.368 44 R HA 0.181 4.521 4.340 -0.000 0.000 0.302 44 R C 1.028 177.368 176.300 0.067 0.000 1.002 44 R CA -0.392 55.745 56.100 0.062 0.000 0.929 44 R CB 1.580 31.907 30.300 0.045 0.000 1.073 44 R HN 0.810 nan 8.270 nan 0.000 0.464 45 E N 1.486 121.715 120.200 0.049 0.000 2.204 45 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 45 E C 0.515 177.142 176.600 0.045 0.000 0.990 45 E CA 1.488 57.915 56.400 0.045 0.000 0.821 45 E CB -0.004 29.715 29.700 0.032 0.000 0.750 45 E HN 0.589 nan 8.360 nan 0.000 0.477 46 E N 0.550 120.772 120.200 0.038 0.000 2.338 46 E HA -0.085 4.265 4.350 -0.000 0.000 0.197 46 E C 0.610 177.230 176.600 0.033 0.000 1.007 46 E CA 1.058 57.476 56.400 0.030 0.000 0.849 46 E CB 0.004 29.717 29.700 0.023 0.000 0.774 46 E HN 0.317 nan 8.360 nan 0.000 0.506 47 D N -0.219 120.209 120.400 0.047 0.000 2.342 47 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 47 D C -0.105 176.240 176.300 0.075 0.000 1.101 47 D CA 0.137 54.162 54.000 0.043 0.000 0.837 47 D CB 0.332 41.154 40.800 0.035 0.000 0.938 47 D HN 0.190 nan 8.370 nan 0.000 0.508 48 I N 0.471 121.091 120.570 0.083 0.000 2.377 48 I HA 0.152 4.322 4.170 -0.000 0.000 0.293 48 I C 0.123 176.276 176.117 0.060 0.000 0.987 48 I CA -0.191 61.169 61.300 0.100 0.000 1.185 48 I CB 1.917 39.968 38.000 0.086 0.000 1.341 48 I HN -0.359 nan 8.210 nan 0.000 0.455 49 T N 7.158 121.747 114.554 0.058 0.000 2.772 49 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 49 T C -0.615 174.106 174.700 0.035 0.000 0.994 49 T CA -0.346 61.776 62.100 0.036 0.000 0.951 49 T CB 1.046 69.928 68.868 0.025 0.000 0.933 49 T HN 0.212 nan 8.240 nan 0.000 0.447 50 L N 5.751 126.990 121.223 0.028 0.000 2.296 50 L HA 0.719 5.059 4.340 -0.000 0.000 0.286 50 L C -1.001 175.881 176.870 0.020 0.000 1.023 50 L CA -0.430 54.424 54.840 0.024 0.000 0.812 50 L CB 1.116 43.189 42.059 0.023 0.000 1.223 50 L HN 0.395 nan 8.230 nan 0.000 0.421 51 V N 6.016 125.942 119.914 0.020 0.000 2.448 51 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 51 V C 0.055 176.162 176.094 0.022 0.000 1.025 51 V CA -0.661 61.650 62.300 0.018 0.000 0.859 51 V CB 1.624 33.456 31.823 0.015 0.000 0.988 51 V HN 0.716 nan 8.190 nan 0.000 0.431 52 R N 2.978 123.492 120.500 0.023 0.000 2.474 52 R HA 0.830 5.170 4.340 -0.000 0.000 0.295 52 R C -0.738 175.583 176.300 0.035 0.000 0.980 52 R CA -0.541 55.577 56.100 0.029 0.000 0.934 52 R CB 2.058 32.373 30.300 0.025 0.000 1.101 52 R HN 0.667 nan 8.270 nan 0.000 0.469 53 V N -0.171 119.771 119.914 0.048 0.000 3.130 53 V HA 0.467 4.587 4.120 -0.000 0.000 0.310 53 V C -2.517 173.629 176.094 0.086 0.000 1.158 53 V CA -2.173 60.164 62.300 0.061 0.000 1.029 53 V CB 2.307 34.165 31.823 0.059 0.000 1.057 53 V HN 0.467 nan 8.190 nan 0.000 0.436 54 P HA 0.165 nan 4.420 nan 0.000 0.213 54 P C 0.625 178.042 177.300 0.195 0.000 1.170 54 P CA 2.082 65.264 63.100 0.137 0.000 0.898 54 P CB 0.017 31.801 31.700 0.140 0.000 0.787 55 G N -2.766 106.153 108.800 0.199 0.000 2.766 55 G HA2 0.331 4.291 3.960 -0.000 0.000 0.288 55 G HA3 0.331 4.291 3.960 -0.000 0.000 0.288 55 G C 0.576 175.570 174.900 0.157 0.000 1.408 55 G CA -0.131 45.096 45.100 0.212 0.000 0.852 55 G HN -0.187 nan 8.290 nan 0.000 0.487 56 S N -0.618 115.150 115.700 0.114 0.000 2.400 56 S HA -0.128 4.342 4.470 -0.000 0.000 0.232 56 S C 1.600 176.253 174.600 0.087 0.000 1.025 56 S CA 1.342 59.582 58.200 0.067 0.000 0.993 56 S CB -0.299 62.910 63.200 0.015 0.000 0.808 56 S HN 0.585 nan 8.310 nan 0.000 0.478 57 W N 2.324 123.608 121.300 -0.027 0.000 2.321 57 W HA -0.190 4.470 4.660 -0.000 0.000 0.306 57 W C 1.082 177.601 176.519 -0.000 0.000 1.217 57 W CA 1.623 58.956 57.345 -0.022 0.000 1.257 57 W CB -0.186 29.264 29.460 -0.017 0.000 1.145 57 W HN 0.314 nan 8.180 nan 0.000 0.509 58 E N 0.187 120.453 120.200 0.111 0.000 2.481 58 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 58 E C 1.924 178.504 176.600 -0.033 0.000 1.047 58 E CA 0.439 56.857 56.400 0.030 0.000 0.867 58 E CB -0.449 29.330 29.700 0.131 0.000 0.858 58 E HN 0.309 nan 8.360 nan 0.000 0.513 59 I N 1.271 121.820 120.570 -0.035 0.000 2.163 59 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 59 I C -0.786 175.294 176.117 -0.062 0.000 1.085 59 I CA 1.186 62.468 61.300 -0.031 0.000 1.347 59 I CB -1.138 36.852 38.000 -0.016 0.000 1.044 59 I HN 0.129 nan 8.210 nan 0.000 0.408 60 P HA -0.170 nan 4.420 nan 0.000 0.214 60 P C 2.019 179.260 177.300 -0.099 0.000 1.163 60 P CA 1.177 64.206 63.100 -0.117 0.000 0.883 60 P CB -0.010 31.577 31.700 -0.190 0.000 0.788 61 V N -0.235 119.609 119.914 -0.116 0.000 2.392 61 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 61 V C 2.144 178.214 176.094 -0.040 0.000 1.059 61 V CA 2.452 64.708 62.300 -0.073 0.000 1.051 61 V CB -1.360 30.424 31.823 -0.065 0.000 0.658 61 V HN 0.058 nan 8.190 nan 0.000 0.455 62 A N -0.496 122.305 122.820 -0.031 0.000 1.897 62 A HA 0.054 4.374 4.320 -0.000 0.000 0.215 62 A C 2.405 179.980 177.584 -0.015 0.000 1.181 62 A CA 1.734 53.763 52.037 -0.013 0.000 0.620 62 A CB -0.884 18.116 19.000 -0.001 0.000 0.821 62 A HN 0.757 nan 8.150 nan 0.000 0.443 63 A N -0.313 122.494 122.820 -0.021 0.000 1.972 63 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 63 A C 2.349 179.919 177.584 -0.022 0.000 1.169 63 A CA 1.865 53.891 52.037 -0.017 0.000 0.635 63 A CB -1.302 17.688 19.000 -0.018 0.000 0.810 63 A HN 0.709 nan 8.150 nan 0.000 0.446 64 G N -0.505 108.277 108.800 -0.030 0.000 2.422 64 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 64 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 64 G C 1.388 176.275 174.900 -0.021 0.000 1.146 64 G CA 1.013 46.095 45.100 -0.030 0.000 0.769 64 G HN 0.475 nan 8.290 nan 0.000 0.547 65 E N 0.319 120.508 120.200 -0.017 0.000 2.072 65 E HA 0.044 4.394 4.350 -0.000 0.000 0.190 65 E C 2.677 179.271 176.600 -0.011 0.000 0.982 65 E CA 0.221 56.614 56.400 -0.012 0.000 0.803 65 E CB -0.352 29.343 29.700 -0.008 0.000 0.755 65 E HN 0.405 nan 8.360 nan 0.000 0.453 66 L N 0.388 121.605 121.223 -0.010 0.000 2.056 66 L HA -0.105 4.234 4.340 -0.000 0.000 0.207 66 L C 2.388 179.249 176.870 -0.015 0.000 1.078 66 L CA 1.102 55.937 54.840 -0.009 0.000 0.749 66 L CB -0.425 41.633 42.059 -0.003 0.000 0.901 66 L HN 0.065 nan 8.230 nan 0.000 0.433 67 A N -0.241 122.569 122.820 -0.018 0.000 2.015 67 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 67 A C 2.247 179.818 177.584 -0.022 0.000 1.163 67 A CA 1.171 53.193 52.037 -0.025 0.000 0.646 67 A CB -0.421 18.563 19.000 -0.028 0.000 0.806 67 A HN 0.336 nan 8.150 nan 0.000 0.448 68 R N -0.289 120.200 120.500 -0.018 0.000 2.276 68 R HA 0.043 4.383 4.340 -0.000 0.000 0.203 68 R C 0.012 176.303 176.300 -0.014 0.000 1.017 68 R CA 0.288 56.379 56.100 -0.015 0.000 1.010 68 R CB -0.047 30.246 30.300 -0.012 0.000 0.900 68 R HN 0.353 nan 8.270 nan 0.000 0.469 69 K N 1.220 121.610 120.400 -0.017 0.000 2.416 69 K HA -0.068 4.252 4.320 -0.000 0.000 0.283 69 K C 0.876 177.463 176.600 -0.023 0.000 1.037 69 K CA 0.066 56.342 56.287 -0.018 0.000 0.995 69 K CB 0.915 33.404 32.500 -0.019 0.000 0.938 69 K HN 0.097 nan 8.250 nan 0.000 0.475 70 E N 2.547 122.735 120.200 -0.019 0.000 2.204 70 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 70 E C 0.306 176.888 176.600 -0.030 0.000 0.990 70 E CA 1.436 57.824 56.400 -0.020 0.000 0.821 70 E CB 0.249 29.940 29.700 -0.015 0.000 0.750 70 E HN 0.624 nan 8.360 nan 0.000 0.477 71 D N 0.223 120.603 120.400 -0.034 0.000 2.460 71 D HA 0.056 4.696 4.640 -0.000 0.000 0.229 71 D C 0.086 176.346 176.300 -0.067 0.000 1.170 71 D CA -0.129 53.843 54.000 -0.046 0.000 0.827 71 D CB -0.010 40.768 40.800 -0.036 0.000 0.973 71 D HN 0.064 nan 8.370 nan 0.000 0.496 72 I N 1.267 121.795 120.570 -0.070 0.000 2.389 72 I HA 0.142 4.312 4.170 -0.000 0.000 0.288 72 I C 0.339 176.382 176.117 -0.124 0.000 0.999 72 I CA -0.475 60.767 61.300 -0.096 0.000 1.129 72 I CB 2.103 40.068 38.000 -0.058 0.000 1.288 72 I HN -0.188 nan 8.210 nan 0.000 0.444 73 D N 4.687 124.958 120.400 -0.215 0.000 2.271 73 D HA 0.216 4.856 4.640 -0.000 0.000 0.206 73 D C 0.627 176.815 176.300 -0.187 0.000 0.967 73 D CA 0.712 54.584 54.000 -0.215 0.000 0.867 73 D CB 1.107 41.715 40.800 -0.320 0.000 0.960 73 D HN 0.612 nan 8.370 nan 0.000 0.509 74 A N -0.098 122.626 122.820 -0.160 0.000 2.605 74 A HA 0.517 4.837 4.320 -0.000 0.000 0.294 74 A C -1.407 176.203 177.584 0.042 0.000 1.062 74 A CA -0.602 51.404 52.037 -0.051 0.000 0.682 74 A CB 1.384 20.396 19.000 0.020 0.000 1.278 74 A HN -0.114 nan 8.150 nan 0.000 0.410 75 V N 1.499 121.427 119.914 0.024 0.000 2.555 75 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 75 V C -0.559 175.557 176.094 0.037 0.000 1.038 75 V CA -0.302 62.021 62.300 0.039 0.000 0.887 75 V CB 1.625 33.453 31.823 0.007 0.000 0.991 75 V HN 0.670 nan 8.190 nan 0.000 0.434 76 I N 3.654 124.245 120.570 0.035 0.000 2.355 76 I HA 0.633 4.803 4.170 -0.000 0.000 0.288 76 I C 0.398 176.514 176.117 -0.002 0.000 0.999 76 I CA -0.389 60.913 61.300 0.003 0.000 1.163 76 I CB 1.652 39.631 38.000 -0.034 0.000 1.316 76 I HN 0.681 nan 8.210 nan 0.000 0.454 77 A N 8.313 131.134 122.820 0.001 0.000 2.276 77 A HA 0.780 5.100 4.320 -0.000 0.000 0.300 77 A C -0.375 177.169 177.584 -0.067 0.000 1.235 77 A CA -0.280 51.750 52.037 -0.012 0.000 0.867 77 A CB 0.200 19.217 19.000 0.029 0.000 1.137 77 A HN 0.687 nan 8.150 nan 0.000 0.527 78 I N 2.498 123.035 120.570 -0.055 0.000 2.466 78 I HA 0.667 4.837 4.170 -0.000 0.000 0.289 78 I C 0.466 176.555 176.117 -0.046 0.000 1.026 78 I CA -0.306 60.955 61.300 -0.065 0.000 1.078 78 I CB 2.234 40.216 38.000 -0.031 0.000 1.249 78 I HN 0.787 nan 8.210 nan 0.000 0.429 79 G N 4.426 113.184 108.800 -0.070 0.000 2.623 79 G HA2 0.616 4.576 3.960 -0.000 0.000 0.290 79 G HA3 0.616 4.576 3.960 -0.000 0.000 0.290 79 G C -1.973 172.912 174.900 -0.025 0.000 1.437 79 G CA -0.418 44.667 45.100 -0.024 0.000 0.798 79 G HN 0.256 nan 8.290 nan 0.000 0.488 80 V N 0.844 120.781 119.914 0.038 0.000 2.447 80 V HA 0.466 4.586 4.120 -0.000 0.000 0.292 80 V C -0.423 175.729 176.094 0.096 0.000 1.021 80 V CA -0.430 61.906 62.300 0.060 0.000 0.850 80 V CB 1.219 33.092 31.823 0.084 0.000 1.005 80 V HN 0.600 nan 8.190 nan 0.000 0.426 81 L N 6.190 127.462 121.223 0.081 0.000 2.296 81 L HA 0.644 4.984 4.340 -0.000 0.000 0.286 81 L C -0.626 176.446 176.870 0.336 0.000 1.023 81 L CA -0.214 54.706 54.840 0.134 0.000 0.812 81 L CB 1.622 43.657 42.059 -0.041 0.000 1.223 81 L HN 0.491 nan 8.230 nan 0.000 0.421 82 I N 3.589 124.351 120.570 0.320 0.000 2.447 82 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 82 I C 0.020 176.202 176.117 0.109 0.000 1.023 82 I CA -0.700 60.722 61.300 0.204 0.000 1.083 82 I CB 1.897 39.972 38.000 0.125 0.000 1.245 82 I HN 0.583 nan 8.210 nan 0.000 0.434 83 R N 3.849 124.129 120.500 -0.366 0.000 2.570 83 R HA 0.325 4.665 4.340 -0.000 0.000 0.277 83 R C 0.306 176.505 176.300 -0.168 0.000 1.039 83 R CA 0.356 56.119 56.100 -0.562 0.000 1.065 83 R CB 0.715 30.422 30.300 -0.988 0.000 0.964 83 R HN 0.896 nan 8.270 nan 0.000 0.428 84 G N 1.338 110.110 108.800 -0.046 0.000 3.019 84 G HA2 0.384 4.344 3.960 -0.000 0.000 0.152 84 G HA3 0.384 4.344 3.960 -0.000 0.000 0.152 84 G C 0.182 175.073 174.900 -0.014 0.000 1.320 84 G CA 0.235 45.334 45.100 -0.000 0.000 1.013 84 G HN 0.665 nan 8.290 nan 0.000 0.593 85 A N -1.127 121.699 122.820 0.011 0.000 2.081 85 A HA 0.377 4.697 4.320 -0.000 0.000 0.214 85 A C 1.560 179.158 177.584 0.024 0.000 1.158 85 A CA 1.807 53.848 52.037 0.007 0.000 0.724 85 A CB -0.656 18.349 19.000 0.008 0.000 0.826 85 A HN 0.979 nan 8.150 nan 0.000 0.463 86 T N -4.258 110.328 114.554 0.054 0.000 2.937 86 T HA 0.516 4.866 4.350 -0.000 0.000 0.283 86 T C -2.207 172.574 174.700 0.134 0.000 1.012 86 T CA -1.563 60.591 62.100 0.089 0.000 0.997 86 T CB 1.261 70.188 68.868 0.098 0.000 1.136 86 T HN -0.048 nan 8.240 nan 0.000 0.551 87 P HA 0.056 nan 4.420 nan 0.000 0.239 87 P C 0.987 178.434 177.300 0.245 0.000 1.184 87 P CA 0.659 63.858 63.100 0.166 0.000 0.760 87 P CB -0.291 31.535 31.700 0.210 0.000 0.884 88 H N -0.517 118.671 119.070 0.198 0.000 2.353 88 H HA -0.195 4.361 4.556 -0.000 0.000 0.298 88 H C 1.705 177.137 175.328 0.174 0.000 1.103 88 H CA 1.796 57.965 56.048 0.203 0.000 1.293 88 H CB -0.891 28.932 29.762 0.102 0.000 1.372 88 H HN 0.071 nan 8.280 nan 0.000 0.501 89 F N 1.240 121.229 119.950 0.066 0.000 2.087 89 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 89 F C 2.040 177.795 175.800 -0.076 0.000 1.100 89 F CA 2.104 60.094 58.000 -0.017 0.000 1.226 89 F CB -0.262 38.734 39.000 -0.007 0.000 0.983 89 F HN 0.212 nan 8.300 nan 0.000 0.479 90 D N -0.341 120.090 120.400 0.051 0.000 2.104 90 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 90 D C 2.158 178.255 176.300 -0.338 0.000 0.994 90 D CA 2.135 56.007 54.000 -0.214 0.000 0.830 90 D CB -0.898 39.681 40.800 -0.368 0.000 0.959 90 D HN 0.449 nan 8.370 nan 0.000 0.452 91 Y N 0.850 121.116 120.300 -0.056 0.000 2.242 91 Y HA -0.037 4.513 4.550 -0.000 0.000 0.291 91 Y C 2.570 178.446 175.900 -0.040 0.000 1.137 91 Y CA 0.327 58.393 58.100 -0.055 0.000 1.181 91 Y CB -0.288 38.126 38.460 -0.076 0.000 0.989 91 Y HN -0.064 nan 8.280 nan 0.000 0.527 92 I N -0.339 120.218 120.570 -0.021 0.000 2.233 92 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 92 I C 2.622 178.708 176.117 -0.051 0.000 1.093 92 I CA 1.027 62.359 61.300 0.052 0.000 1.380 92 I CB -0.603 37.368 38.000 -0.048 0.000 1.067 92 I HN 0.185 nan 8.210 nan 0.000 0.413 93 A N 0.360 123.027 122.820 -0.255 0.000 1.908 93 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 93 A C 2.490 180.005 177.584 -0.116 0.000 1.181 93 A CA 2.278 54.153 52.037 -0.270 0.000 0.627 93 A CB -0.728 17.936 19.000 -0.560 0.000 0.818 93 A HN 0.401 nan 8.150 nan 0.000 0.445 94 S N -0.247 115.394 115.700 -0.098 0.000 2.368 94 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 94 S C 1.859 176.438 174.600 -0.034 0.000 1.029 94 S CA 1.348 59.517 58.200 -0.052 0.000 0.988 94 S CB -0.241 62.946 63.200 -0.021 0.000 0.838 94 S HN 0.577 nan 8.310 nan 0.000 0.462 95 E N 0.717 120.915 120.200 -0.003 0.000 2.158 95 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 95 E C 2.207 178.722 176.600 -0.141 0.000 0.982 95 E CA 0.379 56.738 56.400 -0.068 0.000 0.823 95 E CB -0.727 28.935 29.700 -0.063 0.000 0.766 95 E HN 0.346 nan 8.360 nan 0.000 0.468 96 V N 1.463 121.323 119.914 -0.090 0.000 2.358 96 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 96 V C 2.294 178.387 176.094 -0.002 0.000 1.047 96 V CA 2.414 64.676 62.300 -0.064 0.000 1.035 96 V CB -0.411 31.412 31.823 -0.000 0.000 0.658 96 V HN 0.350 nan 8.190 nan 0.000 0.452 97 S N -0.149 115.548 115.700 -0.004 0.000 2.368 97 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 97 S C 2.130 176.626 174.600 -0.174 0.000 1.029 97 S CA 1.670 59.782 58.200 -0.147 0.000 0.988 97 S CB -0.636 62.398 63.200 -0.277 0.000 0.838 97 S HN 0.704 nan 8.310 nan 0.000 0.462 98 K N 1.778 122.101 120.400 -0.127 0.000 2.057 98 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 98 K C 2.291 178.828 176.600 -0.106 0.000 1.049 98 K CA 1.425 57.645 56.287 -0.112 0.000 0.931 98 K CB -1.023 31.427 32.500 -0.083 0.000 0.714 98 K HN 0.456 nan 8.250 nan 0.000 0.440 99 G N 1.752 110.483 108.800 -0.116 0.000 2.421 99 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 99 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 99 G C 1.595 176.442 174.900 -0.089 0.000 1.171 99 G CA 0.765 45.795 45.100 -0.118 0.000 0.775 99 G HN 0.224 nan 8.290 nan 0.000 0.543 100 L N 0.673 121.853 121.223 -0.071 0.000 2.017 100 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 100 L C 3.442 180.274 176.870 -0.063 0.000 1.073 100 L CA 1.142 55.958 54.840 -0.042 0.000 0.745 100 L CB -0.480 41.594 42.059 0.026 0.000 0.894 100 L HN 0.311 nan 8.230 nan 0.000 0.432 101 A N 0.128 122.889 122.820 -0.098 0.000 1.902 101 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 101 A C 2.057 179.599 177.584 -0.071 0.000 1.181 101 A CA 1.937 53.915 52.037 -0.099 0.000 0.623 101 A CB -0.579 18.342 19.000 -0.132 0.000 0.818 101 A HN 0.425 nan 8.150 nan 0.000 0.443 102 N N 0.103 118.761 118.700 -0.069 0.000 2.120 102 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 102 N C 1.626 177.109 175.510 -0.046 0.000 1.024 102 N CA 1.276 54.293 53.050 -0.054 0.000 0.852 102 N CB -0.502 37.951 38.487 -0.057 0.000 1.003 102 N HN 0.507 nan 8.380 nan 0.000 0.424 103 L N -0.018 121.175 121.223 -0.050 0.000 2.046 103 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 103 L C 2.449 179.298 176.870 -0.035 0.000 1.077 103 L CA 0.883 55.698 54.840 -0.041 0.000 0.747 103 L CB -0.452 41.581 42.059 -0.044 0.000 0.896 103 L HN 0.150 nan 8.230 nan 0.000 0.432 104 S N 0.007 115.683 115.700 -0.040 0.000 2.370 104 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 104 S C 1.956 176.544 174.600 -0.019 0.000 1.033 104 S CA 1.214 59.389 58.200 -0.041 0.000 1.011 104 S CB -0.140 63.027 63.200 -0.055 0.000 0.852 104 S HN 0.309 nan 8.310 nan 0.000 0.457 105 L N 0.808 122.020 121.223 -0.017 0.000 2.072 105 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 105 L C 2.767 179.637 176.870 0.001 0.000 1.079 105 L CA 1.583 56.421 54.840 -0.002 0.000 0.752 105 L CB -0.592 41.460 42.059 -0.012 0.000 0.906 105 L HN 0.454 nan 8.230 nan 0.000 0.436 106 E N 0.898 121.092 120.200 -0.010 0.000 2.072 106 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 106 E C 2.087 178.685 176.600 -0.002 0.000 0.985 106 E CA 0.978 57.372 56.400 -0.009 0.000 0.801 106 E CB 0.093 29.782 29.700 -0.017 0.000 0.750 106 E HN 0.480 nan 8.360 nan 0.000 0.452 107 L N 0.072 121.294 121.223 -0.003 0.000 2.592 107 L HA 0.217 4.557 4.340 -0.000 0.000 0.227 107 L C 0.353 177.238 176.870 0.024 0.000 1.127 107 L CA -0.053 54.789 54.840 0.003 0.000 0.884 107 L CB -0.047 42.006 42.059 -0.009 0.000 1.065 107 L HN 0.065 nan 8.230 nan 0.000 0.457 108 R N 1.055 121.581 120.500 0.042 0.000 3.264 108 R HA -0.193 4.147 4.340 -0.000 0.000 0.251 108 R C -0.076 176.316 176.300 0.154 0.000 0.971 108 R CA 0.666 56.833 56.100 0.111 0.000 0.658 108 R CB -1.509 28.851 30.300 0.101 0.000 1.095 108 R HN 0.310 nan 8.270 nan 0.000 0.443 109 K N 0.343 120.755 120.400 0.019 0.000 2.523 109 K HA 0.419 4.739 4.320 -0.000 0.000 0.257 109 K C -2.846 173.606 176.600 -0.247 0.000 0.932 109 K CA -2.307 53.908 56.287 -0.120 0.000 0.812 109 K CB 2.234 34.695 32.500 -0.065 0.000 1.326 109 K HN -0.281 nan 8.250 nan 0.000 0.433 110 P HA 0.190 nan 4.420 nan 0.000 0.271 110 P C -0.965 176.239 177.300 -0.161 0.000 1.220 110 P CA 0.040 62.936 63.100 -0.341 0.000 0.768 110 P CB 0.400 31.839 31.700 -0.434 0.000 0.848 111 I N 2.481 122.991 120.570 -0.100 0.000 2.468 111 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 111 I C 0.473 176.589 176.117 -0.003 0.000 1.038 111 I CA -0.619 60.659 61.300 -0.037 0.000 1.083 111 I CB 2.024 40.009 38.000 -0.026 0.000 1.223 111 I HN 0.274 nan 8.210 nan 0.000 0.443 112 T N 1.855 116.421 114.554 0.021 0.000 2.934 112 T HA 0.491 4.841 4.350 -0.000 0.000 0.283 112 T C -0.620 174.165 174.700 0.142 0.000 1.005 112 T CA -0.488 61.648 62.100 0.059 0.000 1.041 112 T CB 1.943 70.821 68.868 0.018 0.000 1.042 112 T HN 0.232 nan 8.240 nan 0.000 0.505 113 F N 1.949 121.880 119.950 -0.031 0.000 2.313 113 F HA 0.617 5.144 4.527 -0.000 0.000 0.369 113 F C 0.709 176.503 175.800 -0.010 0.000 1.109 113 F CA -1.373 56.613 58.000 -0.023 0.000 1.132 113 F CB 0.502 39.489 39.000 -0.022 0.000 1.291 113 F HN 0.860 nan 8.300 nan 0.000 0.496 114 G N 5.035 113.680 108.800 -0.259 0.000 4.222 114 G HA2 0.394 4.354 3.960 -0.000 0.000 0.301 114 G HA3 0.394 4.354 3.960 -0.000 0.000 0.301 114 G C -0.997 173.686 174.900 -0.361 0.000 1.171 114 G CA -0.166 44.790 45.100 -0.240 0.000 0.937 114 G HN 0.354 nan 8.290 nan 0.000 0.557 115 V N 1.690 121.150 119.914 -0.757 0.000 2.364 115 V HA 0.359 4.479 4.120 -0.000 0.000 0.272 115 V C 0.286 176.120 176.094 -0.434 0.000 1.036 115 V CA -0.821 61.123 62.300 -0.593 0.000 0.880 115 V CB 1.291 32.679 31.823 -0.725 0.000 0.991 115 V HN 0.225 nan 8.190 nan 0.000 0.460 116 I N 4.750 125.210 120.570 -0.184 0.000 2.529 116 I HA 0.249 4.419 4.170 -0.000 0.000 0.284 116 I C 0.703 176.821 176.117 0.001 0.000 1.082 116 I CA 0.530 61.792 61.300 -0.064 0.000 1.406 116 I CB 1.466 39.462 38.000 -0.008 0.000 1.405 116 I HN 0.794 nan 8.210 nan 0.000 0.548 117 T N 3.591 118.194 114.554 0.081 0.000 3.241 117 T HA 0.755 5.105 4.350 -0.000 0.000 0.387 117 T C -0.393 174.511 174.700 0.340 0.000 1.451 117 T CA -0.767 61.461 62.100 0.214 0.000 1.363 117 T CB 0.712 69.670 68.868 0.151 0.000 1.074 117 T HN 0.577 nan 8.240 nan 0.000 0.598 118 A N 1.673 124.672 122.820 0.300 0.000 2.312 118 A HA 0.657 4.977 4.320 -0.000 0.000 0.328 118 A C 0.806 178.354 177.584 -0.059 0.000 1.158 118 A CA -0.720 51.387 52.037 0.117 0.000 0.821 118 A CB 0.789 19.823 19.000 0.057 0.000 1.170 118 A HN 0.581 nan 8.150 nan 0.000 0.490 119 D N 0.147 120.471 120.400 -0.126 0.000 2.194 119 D HA 0.020 4.660 4.640 -0.000 0.000 0.204 119 D C 0.925 177.119 176.300 -0.177 0.000 0.964 119 D CA 2.111 55.963 54.000 -0.248 0.000 0.846 119 D CB 0.188 40.890 40.800 -0.162 0.000 0.962 119 D HN 0.743 nan 8.370 nan 0.000 0.490 120 T N -2.435 112.060 114.554 -0.098 0.000 2.901 120 T HA 0.306 4.656 4.350 -0.000 0.000 0.293 120 T C 0.843 175.521 174.700 -0.037 0.000 1.084 120 T CA -0.842 61.218 62.100 -0.067 0.000 1.008 120 T CB 1.961 70.793 68.868 -0.060 0.000 1.170 120 T HN -0.180 nan 8.240 nan 0.000 0.509 121 L N 0.871 122.079 121.223 -0.024 0.000 2.042 121 L HA 0.062 4.402 4.340 -0.000 0.000 0.210 121 L C 2.519 179.375 176.870 -0.023 0.000 1.076 121 L CA 2.241 57.075 54.840 -0.010 0.000 0.749 121 L CB -1.015 41.041 42.059 -0.007 0.000 0.893 121 L HN 0.992 nan 8.230 nan 0.000 0.432 122 E N -0.978 119.201 120.200 -0.036 0.000 2.051 122 E HA -0.294 4.056 4.350 -0.000 0.000 0.192 122 E C 2.150 178.708 176.600 -0.069 0.000 0.991 122 E CA 1.548 57.919 56.400 -0.048 0.000 0.799 122 E CB -0.166 29.504 29.700 -0.051 0.000 0.748 122 E HN 0.684 nan 8.360 nan 0.000 0.449 123 Q N -0.200 119.555 119.800 -0.074 0.000 2.135 123 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 123 Q C 2.148 178.109 176.000 -0.063 0.000 0.981 123 Q CA 1.512 57.259 55.803 -0.094 0.000 0.856 123 Q CB -0.164 28.533 28.738 -0.068 0.000 0.902 123 Q HN 0.375 nan 8.270 nan 0.000 0.425 124 A N 0.574 123.377 122.820 -0.027 0.000 1.898 124 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 124 A C 1.995 179.570 177.584 -0.015 0.000 1.181 124 A CA 1.051 53.086 52.037 -0.004 0.000 0.620 124 A CB -0.506 18.507 19.000 0.022 0.000 0.819 124 A HN 0.308 nan 8.150 nan 0.000 0.442 125 I N -0.379 120.175 120.570 -0.026 0.000 2.252 125 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 125 I C 2.410 178.510 176.117 -0.028 0.000 1.102 125 I CA 1.414 62.699 61.300 -0.025 0.000 1.385 125 I CB -0.432 37.550 38.000 -0.029 0.000 1.064 125 I HN 0.406 nan 8.210 nan 0.000 0.414 126 E N 0.743 120.909 120.200 -0.057 0.000 2.118 126 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 126 E C 1.960 178.559 176.600 -0.002 0.000 0.992 126 E CA 1.148 57.505 56.400 -0.071 0.000 0.804 126 E CB -0.066 29.482 29.700 -0.253 0.000 0.741 126 E HN 0.461 nan 8.360 nan 0.000 0.458 127 R N -0.444 120.054 120.500 -0.003 0.000 2.334 127 R HA 0.210 4.550 4.340 -0.000 0.000 0.216 127 R C 0.350 176.667 176.300 0.029 0.000 0.905 127 R CA 0.191 56.315 56.100 0.040 0.000 1.064 127 R CB 0.846 31.167 30.300 0.036 0.000 1.046 127 R HN -0.071 nan 8.270 nan 0.000 0.508 128 A N 0.495 123.324 122.820 0.015 0.000 3.154 128 A HA 0.499 4.819 4.320 -0.000 0.000 0.310 128 A C 0.763 178.352 177.584 0.009 0.000 1.093 128 A CA -0.039 52.006 52.037 0.013 0.000 1.006 128 A CB -0.020 18.983 19.000 0.005 0.000 1.084 128 A HN 0.298 nan 8.150 nan 0.000 0.549 129 G N -0.144 108.662 108.800 0.009 0.000 2.131 129 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.223 129 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.223 129 G C 0.581 175.474 174.900 -0.012 0.000 0.990 129 G CA 1.019 46.115 45.100 -0.007 0.000 0.671 129 G HN 1.609 nan 8.290 nan 0.000 0.521 130 T N -2.469 112.085 114.554 0.001 0.000 2.121 130 T HA 0.521 4.871 4.350 -0.000 0.000 0.197 130 T C 1.825 176.543 174.700 0.030 0.000 0.822 130 T CA 0.738 62.841 62.100 0.005 0.000 1.195 130 T CB 0.115 68.984 68.868 0.000 0.000 3.009 130 T HN 0.400 nan 8.240 nan 0.000 0.449 131 K N 0.308 120.747 120.400 0.065 0.000 2.365 131 K HA 0.011 4.331 4.320 -0.000 0.000 0.199 131 K C 1.019 177.744 176.600 0.209 0.000 1.045 131 K CA 1.144 57.502 56.287 0.119 0.000 0.962 131 K CB -0.348 32.237 32.500 0.141 0.000 0.759 131 K HN 0.483 nan 8.250 nan 0.000 0.469 132 H N 0.354 119.412 119.070 -0.021 0.000 2.487 132 H HA 0.291 4.847 4.556 -0.000 0.000 0.290 132 H C 0.640 175.956 175.328 -0.021 0.000 1.081 132 H CA 0.284 56.323 56.048 -0.016 0.000 1.116 132 H CB 0.608 30.368 29.762 -0.004 0.000 1.560 132 H HN 0.530 nan 8.280 nan 0.000 0.548 133 G N 0.865 109.696 108.800 0.050 0.000 2.584 133 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.229 133 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.229 133 G C -0.483 174.425 174.900 0.014 0.000 1.320 133 G CA -0.309 44.785 45.100 -0.010 0.000 0.891 133 G HN 0.477 nan 8.290 nan 0.000 0.573 134 N N 0.268 118.980 118.700 0.019 0.000 2.540 134 N HA 0.266 5.006 4.740 -0.000 0.000 0.275 134 N C 0.894 176.469 175.510 0.109 0.000 1.053 134 N CA -0.399 52.687 53.050 0.059 0.000 0.876 134 N CB 1.564 40.087 38.487 0.060 0.000 1.284 134 N HN 0.676 nan 8.380 nan 0.000 0.518 135 K N 1.989 122.432 120.400 0.071 0.000 2.209 135 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 135 K C 1.504 178.135 176.600 0.052 0.000 1.048 135 K CA 1.347 57.667 56.287 0.054 0.000 0.940 135 K CB -0.011 32.492 32.500 0.005 0.000 0.729 135 K HN 0.667 nan 8.250 nan 0.000 0.451 136 G N 0.087 108.922 108.800 0.059 0.000 2.418 136 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 136 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 136 G C 1.243 176.186 174.900 0.072 0.000 1.158 136 G CA 0.479 45.604 45.100 0.042 0.000 0.771 136 G HN 0.443 nan 8.290 nan 0.000 0.545 137 W N 1.134 122.411 121.300 -0.040 0.000 2.355 137 W HA -0.057 4.603 4.660 -0.000 0.000 0.309 137 W C 2.630 179.119 176.519 -0.049 0.000 1.206 137 W CA 1.681 59.003 57.345 -0.039 0.000 1.284 137 W CB 0.059 29.511 29.460 -0.012 0.000 1.145 137 W HN 0.359 nan 8.180 nan 0.000 0.502 138 E N -0.148 120.216 120.200 0.273 0.000 2.058 138 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 138 E C 2.137 178.749 176.600 0.020 0.000 0.997 138 E CA 1.721 58.220 56.400 0.165 0.000 0.801 138 E CB -0.416 29.370 29.700 0.144 0.000 0.746 138 E HN 0.213 nan 8.360 nan 0.000 0.450 139 A N 0.889 123.705 122.820 -0.006 0.000 1.968 139 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 139 A C 2.328 179.837 177.584 -0.125 0.000 1.169 139 A CA 1.417 53.429 52.037 -0.042 0.000 0.638 139 A CB -0.544 18.436 19.000 -0.034 0.000 0.812 139 A HN 0.422 nan 8.150 nan 0.000 0.446 140 A N -0.310 122.385 122.820 -0.208 0.000 1.873 140 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 140 A C 2.091 179.410 177.584 -0.443 0.000 1.186 140 A CA 1.629 53.441 52.037 -0.375 0.000 0.616 140 A CB -0.650 18.073 19.000 -0.462 0.000 0.823 140 A HN 0.590 nan 8.150 nan 0.000 0.442 141 L N -0.019 120.928 121.223 -0.460 0.000 2.079 141 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 141 L C 2.672 179.388 176.870 -0.255 0.000 1.081 141 L CA 2.434 56.991 54.840 -0.472 0.000 0.752 141 L CB -0.552 41.251 42.059 -0.426 0.000 0.896 141 L HN 0.394 nan 8.230 nan 0.000 0.433 142 S N -1.044 114.564 115.700 -0.153 0.000 2.382 142 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 142 S C 2.144 176.703 174.600 -0.068 0.000 1.027 142 S CA 1.104 59.259 58.200 -0.076 0.000 0.991 142 S CB -0.367 62.814 63.200 -0.031 0.000 0.823 142 S HN 0.598 nan 8.310 nan 0.000 0.469 143 A N 1.158 123.927 122.820 -0.085 0.000 1.930 143 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 143 A C 2.092 179.757 177.584 0.135 0.000 1.175 143 A CA 1.318 53.363 52.037 0.012 0.000 0.627 143 A CB -0.697 18.319 19.000 0.026 0.000 0.815 143 A HN 0.622 nan 8.150 nan 0.000 0.443 144 I N -0.634 119.937 120.570 0.001 0.000 2.179 144 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 144 I C 2.571 178.719 176.117 0.052 0.000 1.088 144 I CA 1.876 63.227 61.300 0.085 0.000 1.357 144 I CB -0.269 37.633 38.000 -0.163 0.000 1.051 144 I HN 0.531 nan 8.210 nan 0.000 0.409 145 E N 0.721 120.911 120.200 -0.016 0.000 2.051 145 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 145 E C 2.367 178.995 176.600 0.046 0.000 0.991 145 E CA 1.330 57.737 56.400 0.011 0.000 0.799 145 E CB 0.087 29.785 29.700 -0.004 0.000 0.748 145 E HN 0.259 nan 8.360 nan 0.000 0.449 146 M N 0.389 120.000 119.600 0.020 0.000 2.117 146 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 146 M C 2.437 178.737 176.300 0.000 0.000 1.065 146 M CA 1.432 56.727 55.300 -0.008 0.000 1.114 146 M CB -1.104 31.419 32.600 -0.129 0.000 1.361 146 M HN 0.245 nan 8.290 nan 0.000 0.408 147 A N 0.674 123.496 122.820 0.004 0.000 1.902 147 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 147 A C 2.013 179.644 177.584 0.078 0.000 1.181 147 A CA 2.149 54.189 52.037 0.005 0.000 0.623 147 A CB -1.174 17.798 19.000 -0.047 0.000 0.818 147 A HN 0.613 nan 8.150 nan 0.000 0.443 148 N N -0.572 118.178 118.700 0.084 0.000 2.120 148 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 148 N C 1.678 177.268 175.510 0.133 0.000 1.024 148 N CA 1.267 54.371 53.050 0.091 0.000 0.852 148 N CB -0.239 38.293 38.487 0.076 0.000 1.003 148 N HN 0.423 nan 8.380 nan 0.000 0.424 149 L N 0.172 121.499 121.223 0.173 0.000 2.042 149 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 149 L C 1.402 178.417 176.870 0.241 0.000 1.076 149 L CA 1.669 56.639 54.840 0.217 0.000 0.749 149 L CB -0.672 41.541 42.059 0.256 0.000 0.893 149 L HN 0.080 nan 8.230 nan 0.000 0.432 150 F N 0.351 120.307 119.950 0.009 0.000 2.546 150 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 150 F C 2.220 178.019 175.800 -0.001 0.000 1.120 150 F CA 0.815 58.808 58.000 -0.011 0.000 1.456 150 F CB -0.605 38.381 39.000 -0.024 0.000 1.088 150 F HN 0.162 nan 8.300 nan 0.000 0.572 151 K N -0.496 119.989 120.400 0.143 0.000 2.211 151 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 151 K C 1.907 178.541 176.600 0.058 0.000 1.050 151 K CA 1.638 57.972 56.287 0.079 0.000 0.945 151 K CB -0.220 32.318 32.500 0.064 0.000 0.732 151 K HN 0.303 nan 8.250 nan 0.000 0.451 152 S N -0.115 115.634 115.700 0.081 0.000 2.524 152 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 152 S C 1.674 176.322 174.600 0.080 0.000 1.040 152 S CA -0.301 57.974 58.200 0.125 0.000 0.915 152 S CB 0.027 63.353 63.200 0.209 0.000 0.831 152 S HN 0.079 nan 8.310 nan 0.000 0.492 153 L N 1.633 122.783 121.223 -0.122 0.000 2.202 153 L HA 0.465 4.805 4.340 -0.000 0.000 0.205 153 L C 0.978 177.560 176.870 -0.480 0.000 1.083 153 L CA 0.934 55.500 54.840 -0.457 0.000 0.790 153 L CB -0.502 41.177 42.059 -0.634 0.000 0.942 153 L HN 0.177 nan 8.230 nan 0.000 0.452 154 R N 0.000 120.218 120.500 -0.470 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.866 56.100 -0.391 0.000 0.921 154 R CB 0.000 30.166 30.300 -0.223 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535