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 3ias_1_X DATA FIRST_RESID 15 DATA SEQUENCE EREGILFTTL EKLVAWGRSN SLWPATFGLA CCAIEMMAST DARXXXXXXX DATA SEQUENCE XXXXXXXXXQ ADVMIVAGRL SKKMAPVMRR VWEQMPDPKW VISMGACASS DATA SEQUENCE GGMFNNYAIV QNVDSVVPVD VYVPGCPPRP EALIYAVMQL QKKVRGQAYN DATA SEQUENCE ERGERLPPVA A 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.577 176.600 -0.038 0.000 1.382 15 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 15 E CB 0.000 29.621 29.700 -0.132 0.000 0.812 16 R N 1.688 122.157 120.500 -0.052 0.000 2.127 16 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 16 R C 1.147 177.676 176.300 0.383 0.000 1.134 16 R CA 1.684 57.858 56.100 0.125 0.000 0.975 16 R CB 0.136 30.506 30.300 0.116 0.000 0.865 16 R HN 0.022 nan 8.270 nan 0.000 0.447 17 E N -0.668 119.644 120.200 0.186 0.000 2.474 17 E HA 0.168 4.518 4.350 -0.000 0.000 0.195 17 E C 0.182 176.856 176.600 0.123 0.000 1.039 17 E CA 0.101 56.590 56.400 0.149 0.000 0.881 17 E CB 0.455 30.210 29.700 0.093 0.000 0.970 17 E HN 0.417 nan 8.360 nan 0.000 0.486 18 G N 0.269 109.149 108.800 0.133 0.000 2.716 18 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.251 18 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.251 18 G C 1.076 176.038 174.900 0.102 0.000 1.224 18 G CA -0.486 44.673 45.100 0.100 0.000 0.891 18 G HN 0.184 nan 8.290 nan 0.000 0.561 19 I N -0.213 120.398 120.570 0.069 0.000 2.179 19 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 19 I C 2.713 178.871 176.117 0.068 0.000 1.088 19 I CA 0.691 62.023 61.300 0.053 0.000 1.357 19 I CB -0.147 37.873 38.000 0.033 0.000 1.051 19 I HN 0.351 nan 8.210 nan 0.000 0.409 20 L N 0.404 121.678 121.223 0.084 0.000 2.013 20 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 20 L C 2.235 179.205 176.870 0.167 0.000 1.073 20 L CA 2.058 56.956 54.840 0.097 0.000 0.753 20 L CB -0.948 41.161 42.059 0.084 0.000 0.890 20 L HN 0.147 nan 8.230 nan 0.000 0.432 21 F N -0.409 119.547 119.950 0.009 0.000 2.128 21 F HA -0.117 4.410 4.527 -0.000 0.000 0.295 21 F C 2.417 178.228 175.800 0.017 0.000 1.100 21 F CA 1.751 59.758 58.000 0.013 0.000 1.260 21 F CB -0.939 38.069 39.000 0.014 0.000 1.009 21 F HN 0.048 nan 8.300 nan 0.000 0.476 22 T N -0.285 114.261 114.554 -0.014 0.000 2.607 22 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 22 T C 1.862 176.503 174.700 -0.099 0.000 1.049 22 T CA 2.560 64.594 62.100 -0.110 0.000 1.162 22 T CB -0.772 68.085 68.868 -0.017 0.000 0.863 22 T HN 0.268 nan 8.240 nan 0.000 0.424 23 T N 2.100 116.631 114.554 -0.039 0.000 2.803 23 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 23 T C 1.868 176.539 174.700 -0.047 0.000 1.052 23 T CA 0.661 62.738 62.100 -0.038 0.000 1.136 23 T CB -0.406 68.449 68.868 -0.022 0.000 0.864 23 T HN 0.044 nan 8.240 nan 0.000 0.467 24 L N 1.558 122.755 121.223 -0.043 0.000 1.961 24 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 24 L C 2.745 179.565 176.870 -0.084 0.000 1.072 24 L CA 1.945 56.763 54.840 -0.037 0.000 0.749 24 L CB -0.738 41.335 42.059 0.023 0.000 0.889 24 L HN 0.459 nan 8.230 nan 0.000 0.432 25 E N -0.816 119.259 120.200 -0.208 0.000 2.333 25 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 25 E C 1.843 178.389 176.600 -0.091 0.000 1.007 25 E CA 1.112 57.387 56.400 -0.209 0.000 0.845 25 E CB -0.265 29.178 29.700 -0.427 0.000 0.766 25 E HN 0.447 nan 8.360 nan 0.000 0.507 26 K N -0.196 120.163 120.400 -0.069 0.000 2.305 26 K HA -0.002 4.318 4.320 -0.000 0.000 0.199 26 K C 1.689 178.316 176.600 0.045 0.000 1.047 26 K CA 0.309 56.594 56.287 -0.003 0.000 0.976 26 K CB 0.165 32.657 32.500 -0.014 0.000 0.765 26 K HN 0.114 nan 8.250 nan 0.000 0.474 27 L N 0.173 121.400 121.223 0.007 0.000 2.127 27 L HA -0.069 4.271 4.340 -0.000 0.000 0.203 27 L C 2.106 179.033 176.870 0.094 0.000 1.080 27 L CA 1.089 55.942 54.840 0.021 0.000 0.768 27 L CB -0.522 41.516 42.059 -0.035 0.000 0.924 27 L HN -0.138 nan 8.230 nan 0.000 0.444 28 V N -0.030 119.916 119.914 0.054 0.000 2.255 28 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 28 V C 2.719 178.873 176.094 0.099 0.000 1.051 28 V CA 1.854 64.193 62.300 0.066 0.000 1.018 28 V CB -1.155 30.687 31.823 0.031 0.000 0.641 28 V HN 0.486 nan 8.190 nan 0.000 0.445 29 A N -0.080 122.795 122.820 0.091 0.000 1.851 29 A HA -0.304 4.016 4.320 -0.000 0.000 0.216 29 A C 2.163 179.810 177.584 0.105 0.000 1.195 29 A CA 2.061 54.155 52.037 0.094 0.000 0.622 29 A CB -1.102 17.941 19.000 0.072 0.000 0.831 29 A HN 0.770 nan 8.150 nan 0.000 0.444 30 W N 1.200 122.476 121.300 -0.041 0.000 2.321 30 W HA -0.203 4.457 4.660 -0.000 0.000 0.285 30 W C 1.813 178.307 176.519 -0.041 0.000 1.213 30 W CA 1.973 59.289 57.345 -0.049 0.000 1.205 30 W CB -0.843 28.592 29.460 -0.042 0.000 1.134 30 W HN 0.315 nan 8.180 nan 0.000 0.549 31 G N 1.570 110.524 108.800 0.257 0.000 2.556 31 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.215 31 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.215 31 G C 1.537 176.461 174.900 0.039 0.000 1.258 31 G CA 1.478 46.679 45.100 0.169 0.000 0.811 31 G HN 0.398 nan 8.290 nan 0.000 0.557 32 R N 0.744 121.270 120.500 0.044 0.000 2.357 32 R HA 0.137 4.477 4.340 -0.000 0.000 0.202 32 R C 2.088 178.341 176.300 -0.078 0.000 1.047 32 R CA 1.055 57.175 56.100 0.033 0.000 1.034 32 R CB -0.427 29.956 30.300 0.139 0.000 0.875 32 R HN 0.299 nan 8.270 nan 0.000 0.473 33 S N 0.999 116.602 115.700 -0.162 0.000 2.500 33 S HA -0.060 4.410 4.470 -0.000 0.000 0.239 33 S C 0.733 175.157 174.600 -0.293 0.000 0.989 33 S CA 1.291 59.304 58.200 -0.312 0.000 0.951 33 S CB -0.043 62.909 63.200 -0.413 0.000 0.759 33 S HN 0.554 nan 8.310 nan 0.000 0.523 34 N N -0.279 118.303 118.700 -0.196 0.000 2.297 34 N HA 0.123 4.863 4.740 -0.000 0.000 0.208 34 N C 0.934 176.413 175.510 -0.052 0.000 1.176 34 N CA 0.601 53.567 53.050 -0.139 0.000 0.882 34 N CB 0.461 38.864 38.487 -0.139 0.000 1.134 34 N HN 0.323 nan 8.380 nan 0.000 0.489 35 S N 0.933 116.616 115.700 -0.028 0.000 2.840 35 S HA 0.179 4.649 4.470 -0.000 0.000 0.235 35 S C 0.165 174.810 174.600 0.074 0.000 0.968 35 S CA -0.351 57.850 58.200 0.002 0.000 1.026 35 S CB -0.998 62.199 63.200 -0.005 0.000 0.788 35 S HN 0.143 nan 8.310 nan 0.000 0.487 36 L N 2.165 123.432 121.223 0.072 0.000 2.418 36 L HA 0.226 4.566 4.340 -0.000 0.000 0.274 36 L C 0.130 177.189 176.870 0.315 0.000 1.135 36 L CA -0.203 54.715 54.840 0.129 0.000 0.870 36 L CB 0.317 42.368 42.059 -0.014 0.000 1.154 36 L HN 0.588 nan 8.230 nan 0.000 0.462 37 W N 7.231 128.552 121.300 0.035 0.000 2.374 37 W HA 0.294 4.954 4.660 -0.000 0.000 0.302 37 W C -2.216 174.326 176.519 0.039 0.000 0.942 37 W CA -2.206 55.156 57.345 0.029 0.000 1.666 37 W CB 1.511 30.989 29.460 0.030 0.000 1.593 37 W HN 0.325 nan 8.180 nan 0.000 0.412 38 P HA -0.101 nan 4.420 nan 0.000 0.253 38 P C -0.281 176.836 177.300 -0.305 0.000 1.170 38 P CA 0.816 63.808 63.100 -0.179 0.000 0.806 38 P CB 0.402 31.994 31.700 -0.181 0.000 0.775 39 A N 3.346 126.074 122.820 -0.153 0.000 2.838 39 A HA 0.328 4.648 4.320 -0.000 0.000 0.337 39 A C 0.695 178.267 177.584 -0.020 0.000 1.383 39 A CA -0.396 51.567 52.037 -0.124 0.000 0.985 39 A CB -0.424 18.542 19.000 -0.058 0.000 1.157 39 A HN 0.404 nan 8.150 nan 0.000 0.497 40 T N 0.248 114.781 114.554 -0.034 0.000 2.939 40 T HA 0.178 4.528 4.350 -0.000 0.000 0.319 40 T C -0.380 174.406 174.700 0.143 0.000 1.082 40 T CA 0.803 62.922 62.100 0.033 0.000 1.133 40 T CB -0.132 68.726 68.868 -0.017 0.000 1.019 40 T HN 0.769 nan 8.240 nan 0.000 0.548 41 F N 4.441 124.380 119.950 -0.019 0.000 2.646 41 F HA 0.538 5.065 4.527 -0.000 0.000 0.336 41 F C 0.322 176.116 175.800 -0.010 0.000 1.437 41 F CA -0.865 57.130 58.000 -0.009 0.000 1.142 41 F CB 0.190 39.195 39.000 0.009 0.000 1.530 41 F HN 0.781 nan 8.300 nan 0.000 0.591 42 G N 2.259 110.928 108.800 -0.219 0.000 2.503 42 G HA2 0.426 4.386 3.960 -0.000 0.000 0.257 42 G HA3 0.426 4.386 3.960 -0.000 0.000 0.257 42 G C 0.076 174.767 174.900 -0.348 0.000 1.214 42 G CA -0.334 44.632 45.100 -0.222 0.000 0.839 42 G HN 0.552 nan 8.290 nan 0.000 0.559 43 L N 0.840 121.918 121.223 -0.242 0.000 3.569 43 L HA 0.417 4.757 4.340 -0.000 0.000 0.178 43 L C 2.143 178.926 176.870 -0.146 0.000 1.286 43 L CA 0.352 55.054 54.840 -0.229 0.000 0.952 43 L CB -0.582 41.352 42.059 -0.210 0.000 1.540 43 L HN 0.603 nan 8.230 nan 0.000 0.661 44 A N -0.289 122.465 122.820 -0.110 0.000 3.893 44 A HA 0.016 4.336 4.320 -0.000 0.000 0.178 44 A C 1.997 179.547 177.584 -0.057 0.000 1.767 44 A CA 0.664 52.649 52.037 -0.086 0.000 1.675 44 A CB -1.039 17.908 19.000 -0.089 0.000 1.358 44 A HN 0.581 nan 8.150 nan 0.000 0.477 45 C N -0.911 118.370 119.300 -0.033 0.000 2.435 45 C HA -0.050 4.410 4.460 -0.000 0.000 0.279 45 C C 2.700 177.683 174.990 -0.011 0.000 1.321 45 C CA 0.306 59.316 59.018 -0.013 0.000 1.752 45 C CB -2.127 25.619 27.740 0.010 0.000 1.959 45 C HN 0.642 nan 8.230 nan 0.000 0.500 46 C N 1.665 120.959 119.300 -0.009 0.000 2.419 46 C HA 0.012 4.472 4.460 -0.000 0.000 0.281 46 C C 3.256 178.233 174.990 -0.021 0.000 1.336 46 C CA 1.218 60.233 59.018 -0.005 0.000 1.770 46 C CB -1.563 26.180 27.740 0.005 0.000 1.929 46 C HN 0.725 nan 8.230 nan 0.000 0.509 47 A N 0.235 123.030 122.820 -0.042 0.000 2.024 47 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 47 A C 1.847 179.407 177.584 -0.039 0.000 1.164 47 A CA 1.536 53.541 52.037 -0.054 0.000 0.643 47 A CB -0.505 18.446 19.000 -0.080 0.000 0.806 47 A HN 0.670 nan 8.150 nan 0.000 0.451 48 I N -1.569 118.983 120.570 -0.030 0.000 3.603 48 I HA -0.003 4.167 4.170 -0.000 0.000 0.297 48 I C 2.058 178.166 176.117 -0.015 0.000 1.269 48 I CA 0.876 62.163 61.300 -0.023 0.000 1.361 48 I CB 0.083 38.072 38.000 -0.019 0.000 1.063 48 I HN 0.270 nan 8.210 nan 0.000 0.448 49 E N 0.877 121.070 120.200 -0.012 0.000 2.415 49 E HA 0.013 4.362 4.350 -0.000 0.000 0.197 49 E C 2.055 178.651 176.600 -0.007 0.000 1.007 49 E CA 0.346 56.743 56.400 -0.006 0.000 0.890 49 E CB 0.188 29.888 29.700 0.001 0.000 0.891 49 E HN 0.282 nan 8.360 nan 0.000 0.496 50 M N -0.458 119.135 119.600 -0.012 0.000 2.447 50 M HA 0.077 4.557 4.480 -0.000 0.000 0.264 50 M C 1.215 177.502 176.300 -0.021 0.000 1.095 50 M CA 0.737 56.028 55.300 -0.015 0.000 1.125 50 M CB 0.192 32.782 32.600 -0.017 0.000 1.389 50 M HN 0.172 nan 8.290 nan 0.000 0.459 51 M N -0.437 119.150 119.600 -0.023 0.000 2.686 51 M HA 0.003 4.483 4.480 -0.000 0.000 0.246 51 M C 1.414 177.703 176.300 -0.018 0.000 1.096 51 M CA 0.578 55.863 55.300 -0.024 0.000 1.076 51 M CB -0.120 32.465 32.600 -0.024 0.000 1.504 51 M HN 0.337 nan 8.290 nan 0.000 0.524 52 A N -0.777 122.034 122.820 -0.014 0.000 2.348 52 A HA 0.133 4.453 4.320 -0.000 0.000 0.224 52 A C 1.776 179.355 177.584 -0.008 0.000 1.227 52 A CA 0.454 52.485 52.037 -0.009 0.000 0.885 52 A CB -0.081 18.915 19.000 -0.006 0.000 0.933 52 A HN 0.443 nan 8.150 nan 0.000 0.506 53 S N -2.168 113.525 115.700 -0.011 0.000 2.665 53 S HA -0.013 4.457 4.470 -0.000 0.000 0.240 53 S C 1.458 176.048 174.600 -0.017 0.000 1.081 53 S CA 0.910 59.104 58.200 -0.010 0.000 0.887 53 S CB -0.420 62.775 63.200 -0.008 0.000 0.805 53 S HN 0.253 nan 8.310 nan 0.000 0.486 54 T N 2.478 117.015 114.554 -0.028 0.000 3.085 54 T HA 0.077 4.427 4.350 -0.000 0.000 0.263 54 T C 0.686 175.370 174.700 -0.026 0.000 1.127 54 T CA 1.087 63.163 62.100 -0.040 0.000 1.103 54 T CB -0.263 68.568 68.868 -0.062 0.000 0.921 54 T HN 0.296 nan 8.240 nan 0.000 0.510 55 D N 1.126 121.516 120.400 -0.018 0.000 2.277 55 D HA 0.237 4.876 4.640 -0.000 0.000 0.209 55 D C 2.303 178.601 176.300 -0.004 0.000 0.970 55 D CA 0.547 54.541 54.000 -0.010 0.000 0.874 55 D CB -0.346 40.448 40.800 -0.009 0.000 0.982 55 D HN 0.321 nan 8.370 nan 0.000 0.504 56 A N 1.235 124.053 122.820 -0.004 0.000 1.948 56 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 56 A C 1.476 179.063 177.584 0.004 0.000 1.177 56 A CA 1.451 53.489 52.037 0.001 0.000 0.636 56 A CB -0.390 18.610 19.000 0.001 0.000 0.815 56 A HN 0.324 nan 8.150 nan 0.000 0.449 75 A N 2.571 125.549 122.820 0.263 0.000 2.414 75 A HA 0.806 5.126 4.320 -0.000 0.000 0.306 75 A C -0.763 176.920 177.584 0.164 0.000 1.054 75 A CA -0.582 51.665 52.037 0.351 0.000 0.724 75 A CB 1.058 20.204 19.000 0.244 0.000 1.267 75 A HN 0.652 nan 8.150 nan 0.000 0.418 76 D N 0.093 120.615 120.400 0.203 0.000 2.487 76 D HA 0.479 5.119 4.640 -0.000 0.000 0.262 76 D C -0.031 176.387 176.300 0.195 0.000 1.130 76 D CA -0.636 53.453 54.000 0.150 0.000 1.038 76 D CB 0.839 41.782 40.800 0.238 0.000 1.142 76 D HN 0.921 nan 8.370 nan 0.000 0.575 77 V N -0.714 119.348 119.914 0.246 0.000 5.406 77 V HA -0.234 3.886 4.120 -0.000 0.000 0.323 77 V C 0.176 176.352 176.094 0.136 0.000 0.668 77 V CA 0.905 63.359 62.300 0.257 0.000 1.227 77 V CB -2.029 29.940 31.823 0.243 0.000 1.455 77 V HN 0.795 nan 8.190 nan 0.000 0.456 78 M N 4.225 123.905 119.600 0.133 0.000 2.216 78 M HA 0.741 5.221 4.480 -0.000 0.000 0.356 78 M C -0.439 175.926 176.300 0.109 0.000 1.205 78 M CA 0.186 55.547 55.300 0.102 0.000 1.122 78 M CB 1.305 33.961 32.600 0.094 0.000 1.571 78 M HN 0.294 nan 8.290 nan 0.000 0.464 79 I N 4.700 125.330 120.570 0.099 0.000 2.328 79 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 79 I C -0.759 175.440 176.117 0.137 0.000 1.012 79 I CA -1.097 60.256 61.300 0.088 0.000 1.195 79 I CB 1.490 39.518 38.000 0.047 0.000 1.350 79 I HN 0.561 nan 8.210 nan 0.000 0.464 80 V N 6.186 126.182 119.914 0.137 0.000 2.405 80 V HA 0.340 4.460 4.120 -0.000 0.000 0.264 80 V C 0.707 176.859 176.094 0.097 0.000 1.048 80 V CA -0.265 62.144 62.300 0.182 0.000 0.966 80 V CB 0.780 32.699 31.823 0.161 0.000 1.015 80 V HN 0.834 nan 8.190 nan 0.000 0.477 81 A N 4.567 127.421 122.820 0.055 0.000 2.664 81 A HA 0.873 5.193 4.320 -0.000 0.000 0.338 81 A C 0.427 178.000 177.584 -0.019 0.000 1.280 81 A CA 0.232 52.279 52.037 0.017 0.000 0.809 81 A CB 0.376 19.378 19.000 0.004 0.000 1.114 81 A HN 1.562 nan 8.150 nan 0.000 0.479 82 G N 1.441 110.242 108.800 0.002 0.000 2.359 82 G HA2 0.208 4.167 3.960 -0.000 0.000 0.303 82 G HA3 0.208 4.167 3.960 -0.000 0.000 0.303 82 G C -0.915 173.977 174.900 -0.012 0.000 1.293 82 G CA -1.184 43.906 45.100 -0.017 0.000 0.964 82 G HN 0.981 nan 8.290 nan 0.000 0.531 83 R N 0.443 120.917 120.500 -0.044 0.000 2.404 83 R HA 0.238 4.578 4.340 -0.000 0.000 0.315 83 R C -0.075 176.187 176.300 -0.063 0.000 1.032 83 R CA -0.422 55.642 56.100 -0.061 0.000 0.992 83 R CB 0.792 30.987 30.300 -0.175 0.000 0.959 83 R HN 0.444 nan 8.270 nan 0.000 0.428 84 L N 3.442 124.654 121.223 -0.018 0.000 2.282 84 L HA 0.092 4.432 4.340 -0.000 0.000 0.287 84 L C 0.265 177.117 176.870 -0.029 0.000 1.075 84 L CA 0.174 55.015 54.840 0.001 0.000 0.839 84 L CB 1.132 43.220 42.059 0.048 0.000 1.219 84 L HN 0.768 nan 8.230 nan 0.000 0.434 85 S N 3.600 119.266 115.700 -0.056 0.000 2.580 85 S HA 0.046 4.516 4.470 -0.000 0.000 0.266 85 S C 1.297 175.866 174.600 -0.051 0.000 1.354 85 S CA -0.005 58.146 58.200 -0.082 0.000 1.008 85 S CB 0.840 63.983 63.200 -0.095 0.000 0.898 85 S HN 0.741 nan 8.310 nan 0.000 0.555 86 K N 1.302 121.660 120.400 -0.070 0.000 2.217 86 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 86 K C 2.112 178.696 176.600 -0.026 0.000 1.051 86 K CA 0.894 57.156 56.287 -0.042 0.000 0.952 86 K CB -0.085 32.386 32.500 -0.049 0.000 0.736 86 K HN 0.544 nan 8.250 nan 0.000 0.453 87 K N 0.754 121.132 120.400 -0.035 0.000 2.057 87 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 87 K C 2.077 178.679 176.600 0.003 0.000 1.050 87 K CA 1.115 57.391 56.287 -0.018 0.000 0.935 87 K CB 0.009 32.493 32.500 -0.027 0.000 0.715 87 K HN -0.054 nan 8.250 nan 0.000 0.439 88 M N 0.787 120.390 119.600 0.006 0.000 2.460 88 M HA 0.029 4.509 4.480 -0.000 0.000 0.263 88 M C 1.573 177.921 176.300 0.080 0.000 1.071 88 M CA 1.072 56.401 55.300 0.048 0.000 1.096 88 M CB -0.219 32.401 32.600 0.034 0.000 1.408 88 M HN 0.220 nan 8.290 nan 0.000 0.463 89 A N 1.696 124.541 122.820 0.042 0.000 1.841 89 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 89 A C -0.301 177.296 177.584 0.021 0.000 1.199 89 A CA 1.849 53.905 52.037 0.032 0.000 0.621 89 A CB -2.392 16.611 19.000 0.005 0.000 0.835 89 A HN 0.504 nan 8.150 nan 0.000 0.445 90 P HA -0.062 nan 4.420 nan 0.000 0.226 90 P C 1.372 178.683 177.300 0.019 0.000 1.146 90 P CA 1.131 64.237 63.100 0.010 0.000 0.773 90 P CB -0.057 31.650 31.700 0.011 0.000 0.772 91 V N 0.278 120.216 119.914 0.039 0.000 2.331 91 V HA -0.118 4.002 4.120 -0.000 0.000 0.242 91 V C 2.798 178.901 176.094 0.015 0.000 1.034 91 V CA 1.559 63.891 62.300 0.054 0.000 1.027 91 V CB -0.924 30.961 31.823 0.103 0.000 0.667 91 V HN 0.047 nan 8.190 nan 0.000 0.457 92 M N 0.056 119.663 119.600 0.013 0.000 2.202 92 M HA -0.232 4.248 4.480 -0.000 0.000 0.262 92 M C 2.244 178.429 176.300 -0.191 0.000 1.063 92 M CA 1.877 56.996 55.300 -0.301 0.000 1.097 92 M CB -0.215 32.246 32.600 -0.231 0.000 1.382 92 M HN 0.240 nan 8.290 nan 0.000 0.413 93 R N 0.837 121.296 120.500 -0.068 0.000 2.097 93 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 93 R C 1.986 178.328 176.300 0.070 0.000 1.135 93 R CA 2.318 58.412 56.100 -0.010 0.000 0.934 93 R CB -0.829 29.465 30.300 -0.010 0.000 0.846 93 R HN 0.413 nan 8.270 nan 0.000 0.431 94 R N -0.606 119.911 120.500 0.029 0.000 2.091 94 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 94 R C 2.213 178.519 176.300 0.011 0.000 1.136 94 R CA 1.708 57.826 56.100 0.030 0.000 0.959 94 R CB -0.468 29.840 30.300 0.014 0.000 0.856 94 R HN 0.120 nan 8.270 nan 0.000 0.437 95 V N -0.565 119.325 119.914 -0.040 0.000 2.392 95 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 95 V C 1.780 177.850 176.094 -0.040 0.000 1.059 95 V CA 1.809 64.061 62.300 -0.081 0.000 1.051 95 V CB -0.537 31.148 31.823 -0.229 0.000 0.658 95 V HN 0.510 nan 8.190 nan 0.000 0.455 96 W N 1.089 122.275 121.300 -0.191 0.000 2.408 96 W HA -0.083 4.577 4.660 -0.000 0.000 0.311 96 W C 2.396 178.849 176.519 -0.111 0.000 1.190 96 W CA 1.678 58.930 57.345 -0.154 0.000 1.321 96 W CB -0.144 29.222 29.460 -0.156 0.000 1.143 96 W HN 0.218 nan 8.180 nan 0.000 0.501 97 E N -0.011 120.235 120.200 0.076 0.000 2.048 97 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 97 E C 1.012 177.467 176.600 -0.242 0.000 1.021 97 E CA 1.561 57.886 56.400 -0.124 0.000 0.825 97 E CB -0.549 29.186 29.700 0.058 0.000 0.756 97 E HN 0.359 nan 8.360 nan 0.000 0.454 98 Q N 0.471 120.189 119.800 -0.138 0.000 3.159 98 Q HA 0.231 4.571 4.340 -0.000 0.000 0.280 98 Q C -0.382 175.525 176.000 -0.154 0.000 1.403 98 Q CA 0.142 55.869 55.803 -0.126 0.000 0.957 98 Q CB 0.077 28.775 28.738 -0.067 0.000 1.729 98 Q HN 0.197 nan 8.270 nan 0.000 0.551 99 M N 0.946 120.403 119.600 -0.238 0.000 2.664 99 M HA 0.522 5.002 4.480 -0.000 0.000 0.279 99 M C -2.365 173.794 176.300 -0.236 0.000 1.275 99 M CA -2.397 52.763 55.300 -0.233 0.000 0.829 99 M CB 2.131 34.525 32.600 -0.343 0.000 1.727 99 M HN 0.118 nan 8.290 nan 0.000 0.459 100 P HA -0.039 nan 4.420 nan 0.000 0.273 100 P C -0.651 176.498 177.300 -0.252 0.000 1.258 100 P CA 0.264 63.263 63.100 -0.168 0.000 0.802 100 P CB 0.450 32.084 31.700 -0.110 0.000 1.040 101 D N -0.945 119.323 120.400 -0.220 0.000 2.259 101 D HA 0.038 4.678 4.640 -0.000 0.000 0.216 101 D C -1.392 174.703 176.300 -0.342 0.000 0.961 101 D CA 0.468 54.308 54.000 -0.267 0.000 0.878 101 D CB -1.193 39.495 40.800 -0.187 0.000 1.009 101 D HN 0.241 nan 8.370 nan 0.000 0.490 102 P HA 0.142 nan 4.420 nan 0.000 0.268 102 P C -0.756 176.068 177.300 -0.795 0.000 1.485 102 P CA 0.260 63.064 63.100 -0.493 0.000 1.102 102 P CB 0.068 31.657 31.700 -0.184 0.000 1.501 103 K N 1.453 121.184 120.400 -1.115 0.000 2.509 103 K HA 0.644 4.964 4.320 -0.000 0.000 0.266 103 K C -1.444 174.584 176.600 -0.953 0.000 0.987 103 K CA -0.957 54.850 56.287 -0.800 0.000 0.868 103 K CB 2.136 34.370 32.500 -0.442 0.000 1.421 103 K HN 0.165 nan 8.250 nan 0.000 0.444 104 W N 0.562 121.887 121.300 0.041 0.000 3.083 104 W HA 0.463 5.123 4.660 -0.000 0.000 0.333 104 W C -1.360 175.211 176.519 0.088 0.000 1.217 104 W CA -0.935 56.447 57.345 0.063 0.000 1.170 104 W CB 2.294 31.762 29.460 0.013 0.000 1.437 104 W HN 0.254 nan 8.180 nan 0.000 0.557 105 V N 3.428 123.511 119.914 0.281 0.000 2.409 105 V HA 0.363 4.483 4.120 -0.000 0.000 0.290 105 V C -0.054 176.066 176.094 0.043 0.000 1.017 105 V CA -0.676 61.713 62.300 0.148 0.000 0.841 105 V CB 1.373 33.242 31.823 0.078 0.000 1.003 105 V HN 0.343 nan 8.190 nan 0.000 0.426 106 I N 3.847 124.440 120.570 0.039 0.000 2.472 106 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 106 I C 0.581 176.684 176.117 -0.023 0.000 1.016 106 I CA 0.069 61.359 61.300 -0.018 0.000 1.348 106 I CB 1.956 39.957 38.000 0.003 0.000 1.417 106 I HN 0.740 nan 8.210 nan 0.000 0.521 107 S N 6.493 122.158 115.700 -0.057 0.000 2.449 107 S HA 0.581 5.051 4.470 -0.000 0.000 0.310 107 S C -0.660 173.980 174.600 0.067 0.000 1.096 107 S CA -0.880 57.325 58.200 0.007 0.000 1.095 107 S CB 1.538 64.737 63.200 -0.002 0.000 1.007 107 S HN 0.567 nan 8.310 nan 0.000 0.474 108 M N 5.001 124.643 119.600 0.070 0.000 2.080 108 M HA 0.598 5.078 4.480 -0.000 0.000 0.350 108 M C 0.486 176.832 176.300 0.075 0.000 1.173 108 M CA 1.274 56.614 55.300 0.067 0.000 1.052 108 M CB -0.053 32.575 32.600 0.048 0.000 1.577 108 M HN 1.409 nan 8.290 nan 0.000 0.455 109 G N 3.175 112.024 108.800 0.081 0.000 2.796 109 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.226 109 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.226 109 G C 0.390 175.342 174.900 0.086 0.000 1.381 109 G CA -0.166 44.979 45.100 0.075 0.000 0.867 109 G HN 1.407 nan 8.290 nan 0.000 0.552 110 A N -0.997 121.866 122.820 0.071 0.000 1.859 110 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 110 A C 2.833 180.473 177.584 0.094 0.000 1.198 110 A CA 3.342 55.418 52.037 0.066 0.000 0.629 110 A CB -1.157 17.867 19.000 0.040 0.000 0.830 110 A HN 1.661 nan 8.150 nan 0.000 0.446 111 C N -1.256 118.120 119.300 0.126 0.000 2.413 111 C HA 0.047 4.507 4.460 -0.000 0.000 0.276 111 C C 3.297 178.350 174.990 0.106 0.000 1.248 111 C CA 0.851 59.957 59.018 0.146 0.000 1.742 111 C CB -1.501 26.325 27.740 0.143 0.000 2.017 111 C HN 0.707 nan 8.230 nan 0.000 0.481 112 A N 0.538 123.417 122.820 0.099 0.000 1.826 112 A HA -0.093 4.227 4.320 -0.000 0.000 0.214 112 A C 2.249 179.919 177.584 0.144 0.000 1.212 112 A CA 2.147 54.246 52.037 0.104 0.000 0.605 112 A CB -1.147 17.911 19.000 0.096 0.000 0.861 112 A HN 0.517 nan 8.150 nan 0.000 0.447 113 S N 0.186 115.998 115.700 0.186 0.000 2.392 113 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 113 S C 1.612 176.298 174.600 0.144 0.000 1.041 113 S CA 1.616 59.991 58.200 0.292 0.000 1.100 113 S CB -0.627 62.715 63.200 0.238 0.000 1.029 113 S HN 0.904 nan 8.310 nan 0.000 0.424 114 S N 0.111 115.848 115.700 0.062 0.000 2.677 114 S HA 0.606 5.076 4.470 -0.000 0.000 0.290 114 S C 1.279 175.910 174.600 0.051 0.000 1.124 114 S CA -0.234 57.978 58.200 0.020 0.000 1.017 114 S CB 0.667 63.857 63.200 -0.016 0.000 1.215 114 S HN 0.360 nan 8.310 nan 0.000 0.524 115 G N -0.679 108.144 108.800 0.039 0.000 2.776 115 G HA2 0.428 4.388 3.960 -0.000 0.000 0.209 115 G HA3 0.428 4.388 3.960 -0.000 0.000 0.209 115 G C 1.012 175.969 174.900 0.095 0.000 1.145 115 G CA 0.214 45.352 45.100 0.064 0.000 0.791 115 G HN 1.522 nan 8.290 nan 0.000 0.530 116 G N 0.718 109.559 108.800 0.069 0.000 2.566 116 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.280 116 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.280 116 G C 1.096 175.953 174.900 -0.072 0.000 1.225 116 G CA 0.889 46.022 45.100 0.054 0.000 0.966 116 G HN 1.049 nan 8.290 nan 0.000 0.560 117 M N -0.997 118.422 119.600 -0.301 0.000 2.356 117 M HA 0.617 5.097 4.480 -0.000 0.000 0.262 117 M C -0.222 175.738 176.300 -0.567 0.000 1.097 117 M CA 0.186 55.203 55.300 -0.472 0.000 0.991 117 M CB 0.383 32.611 32.600 -0.619 0.000 1.450 117 M HN 0.243 nan 8.290 nan 0.000 0.495 118 F N 1.671 121.627 119.950 0.009 0.000 2.310 118 F HA 0.405 4.932 4.527 -0.000 0.000 0.365 118 F C 0.306 176.117 175.800 0.019 0.000 1.080 118 F CA -0.881 57.127 58.000 0.014 0.000 1.187 118 F CB 0.118 39.119 39.000 0.003 0.000 1.465 118 F HN 0.178 nan 8.300 nan 0.000 0.496 119 N N 3.698 122.475 118.700 0.129 0.000 3.271 119 N HA 0.104 4.844 4.740 -0.000 0.000 0.303 119 N C -0.910 174.670 175.510 0.116 0.000 1.415 119 N CA 0.050 53.155 53.050 0.093 0.000 1.159 119 N CB -0.125 38.387 38.487 0.041 0.000 1.432 119 N HN 0.722 nan 8.380 nan 0.000 0.521 120 N N -0.826 117.966 118.700 0.153 0.000 3.343 120 N HA 0.124 4.864 4.740 -0.000 0.000 0.330 120 N C 0.836 176.483 175.510 0.228 0.000 1.560 120 N CA -0.700 52.483 53.050 0.221 0.000 0.752 120 N CB -0.128 38.553 38.487 0.324 0.000 1.863 120 N HN -0.025 nan 8.380 nan 0.000 0.636 121 Y N -2.303 118.016 120.300 0.031 0.000 2.352 121 Y HA 0.304 4.854 4.550 -0.000 0.000 0.292 121 Y C 1.784 177.693 175.900 0.016 0.000 1.136 121 Y CA 0.893 59.006 58.100 0.020 0.000 1.227 121 Y CB -1.273 37.196 38.460 0.015 0.000 0.991 121 Y HN 0.582 nan 8.280 nan 0.000 0.545 122 A N 0.899 123.331 122.820 -0.647 0.000 2.123 122 A HA 0.288 4.608 4.320 -0.000 0.000 0.214 122 A C 0.865 178.282 177.584 -0.278 0.000 1.152 122 A CA 0.395 52.027 52.037 -0.675 0.000 0.728 122 A CB -0.396 18.140 19.000 -0.774 0.000 0.814 122 A HN 0.389 nan 8.150 nan 0.000 0.464 123 I N 0.003 120.492 120.570 -0.135 0.000 2.828 123 I HA 0.295 4.465 4.170 -0.000 0.000 0.302 123 I C -0.925 175.185 176.117 -0.011 0.000 1.101 123 I CA -1.126 60.136 61.300 -0.064 0.000 1.031 123 I CB 2.332 40.316 38.000 -0.026 0.000 1.231 123 I HN -0.185 nan 8.210 nan 0.000 0.427 124 V N 4.022 123.934 119.914 -0.003 0.000 2.530 124 V HA 0.114 4.234 4.120 -0.000 0.000 0.282 124 V C 0.825 176.939 176.094 0.034 0.000 1.048 124 V CA -0.505 61.803 62.300 0.013 0.000 0.997 124 V CB 0.959 32.787 31.823 0.008 0.000 0.987 124 V HN 0.738 nan 8.190 nan 0.000 0.477 125 Q N 2.150 121.971 119.800 0.035 0.000 2.403 125 Q HA 0.170 4.510 4.340 -0.000 0.000 0.203 125 Q C 0.254 176.279 176.000 0.042 0.000 0.932 125 Q CA 0.308 56.136 55.803 0.041 0.000 0.945 125 Q CB 0.121 28.879 28.738 0.033 0.000 1.045 125 Q HN 0.787 nan 8.270 nan 0.000 0.511 126 N N -1.046 117.682 118.700 0.047 0.000 2.635 126 N HA 0.031 4.771 4.740 -0.000 0.000 0.260 126 N C 0.279 175.827 175.510 0.062 0.000 1.078 126 N CA -0.111 52.983 53.050 0.075 0.000 1.012 126 N CB 1.472 40.005 38.487 0.077 0.000 1.677 126 N HN -0.304 nan 8.380 nan 0.000 0.514 127 V N 1.598 121.559 119.914 0.079 0.000 2.720 127 V HA -0.135 3.985 4.120 -0.000 0.000 0.256 127 V C 1.506 177.580 176.094 -0.034 0.000 1.082 127 V CA 1.582 63.894 62.300 0.020 0.000 1.101 127 V CB -0.516 31.320 31.823 0.022 0.000 0.693 127 V HN 0.683 nan 8.190 nan 0.000 0.479 128 D N 0.111 120.522 120.400 0.018 0.000 2.351 128 D HA -0.109 4.531 4.640 -0.000 0.000 0.216 128 D C 2.189 178.457 176.300 -0.053 0.000 0.968 128 D CA 1.006 54.994 54.000 -0.019 0.000 0.899 128 D CB 0.006 40.859 40.800 0.088 0.000 0.907 128 D HN 0.388 nan 8.370 nan 0.000 0.514 129 S N -1.235 114.442 115.700 -0.038 0.000 2.428 129 S HA -0.082 4.388 4.470 -0.000 0.000 0.230 129 S C 1.923 176.470 174.600 -0.087 0.000 1.014 129 S CA 1.077 59.250 58.200 -0.045 0.000 0.957 129 S CB 0.306 63.495 63.200 -0.020 0.000 0.784 129 S HN 0.400 nan 8.310 nan 0.000 0.499 130 V N -1.582 118.253 119.914 -0.132 0.000 3.219 130 V HA 0.483 4.603 4.120 -0.000 0.000 0.240 130 V C 0.489 176.360 176.094 -0.372 0.000 1.222 130 V CA 0.076 62.263 62.300 -0.187 0.000 1.181 130 V CB 0.041 31.784 31.823 -0.134 0.000 0.941 130 V HN 0.279 nan 8.190 nan 0.000 0.471 131 V N -1.926 117.726 119.914 -0.436 0.000 2.789 131 V HA 0.793 4.913 4.120 -0.000 0.000 0.311 131 V C -3.293 172.497 176.094 -0.506 0.000 1.073 131 V CA -2.575 59.250 62.300 -0.792 0.000 0.921 131 V CB 1.853 33.060 31.823 -1.027 0.000 1.009 131 V HN 0.178 nan 8.190 nan 0.000 0.426 132 P HA 0.286 nan 4.420 nan 0.000 0.271 132 P C -0.538 176.678 177.300 -0.139 0.000 1.233 132 P CA 0.106 63.084 63.100 -0.204 0.000 0.764 132 P CB 0.913 32.560 31.700 -0.088 0.000 0.825 133 V N 4.224 124.046 119.914 -0.153 0.000 2.439 133 V HA 0.134 4.254 4.120 -0.000 0.000 0.282 133 V C 1.000 176.977 176.094 -0.194 0.000 1.039 133 V CA 0.209 62.360 62.300 -0.248 0.000 0.913 133 V CB 1.399 32.882 31.823 -0.567 0.000 0.983 133 V HN 0.546 nan 8.190 nan 0.000 0.460 134 D N 2.314 122.652 120.400 -0.104 0.000 2.323 134 D HA 0.130 4.770 4.640 -0.000 0.000 0.218 134 D C 0.099 176.357 176.300 -0.071 0.000 0.973 134 D CA 1.060 55.058 54.000 -0.003 0.000 0.890 134 D CB 1.353 42.255 40.800 0.169 0.000 1.011 134 D HN 0.358 nan 8.370 nan 0.000 0.499 135 V N 1.012 120.840 119.914 -0.143 0.000 2.709 135 V HA 0.278 4.398 4.120 -0.000 0.000 0.308 135 V C -1.202 174.771 176.094 -0.201 0.000 1.062 135 V CA -0.875 61.362 62.300 -0.106 0.000 0.901 135 V CB 1.974 33.766 31.823 -0.052 0.000 1.003 135 V HN -0.041 nan 8.190 nan 0.000 0.425 136 Y N 2.256 122.578 120.300 0.037 0.000 2.361 136 Y HA 0.669 5.219 4.550 -0.000 0.000 0.332 136 Y C 0.116 176.044 175.900 0.047 0.000 1.101 136 Y CA -0.764 57.360 58.100 0.039 0.000 1.137 136 Y CB 2.018 40.499 38.460 0.035 0.000 1.207 136 Y HN 0.375 nan 8.280 nan 0.000 0.463 137 V N 6.418 126.450 119.914 0.198 0.000 2.357 137 V HA 0.453 4.573 4.120 -0.000 0.000 0.281 137 V C -2.417 173.747 176.094 0.117 0.000 1.015 137 V CA -2.606 59.781 62.300 0.144 0.000 0.827 137 V CB 1.128 33.017 31.823 0.110 0.000 1.018 137 V HN 0.593 nan 8.190 nan 0.000 0.432 138 P HA 0.509 nan 4.420 nan 0.000 0.270 138 P C 0.153 177.479 177.300 0.044 0.000 1.223 138 P CA 0.822 63.958 63.100 0.059 0.000 0.785 138 P CB 1.153 32.877 31.700 0.039 0.000 0.923 139 G N -0.573 108.245 108.800 0.030 0.000 2.357 139 G HA2 0.184 4.144 3.960 -0.000 0.000 0.643 139 G HA3 0.184 4.144 3.960 -0.000 0.000 0.643 139 G C -1.594 173.322 174.900 0.026 0.000 1.358 139 G CA -0.333 44.780 45.100 0.021 0.000 0.986 139 G HN 0.803 nan 8.290 nan 0.000 0.620 140 C N 2.668 121.980 119.300 0.021 0.000 3.212 140 C HA 0.624 5.084 4.460 -0.000 0.000 0.367 140 C C -1.973 173.031 174.990 0.024 0.000 0.979 140 C CA -0.499 58.536 59.018 0.028 0.000 1.283 140 C CB -0.513 27.241 27.740 0.023 0.000 1.644 140 C HN 1.002 nan 8.230 nan 0.000 0.575 141 P HA 0.487 nan 4.420 nan 0.000 0.277 141 P C -2.738 174.575 177.300 0.022 0.000 1.240 141 P CA -1.007 62.109 63.100 0.027 0.000 0.798 141 P CB 0.713 32.426 31.700 0.021 0.000 0.979 142 P HA 0.073 nan 4.420 nan 0.000 0.265 142 P C 0.333 177.644 177.300 0.018 0.000 1.193 142 P CA 0.106 63.222 63.100 0.025 0.000 0.765 142 P CB 0.646 32.370 31.700 0.039 0.000 0.823 143 R N 4.456 124.962 120.500 0.011 0.000 2.740 143 R HA -0.066 4.274 4.340 -0.000 0.000 0.263 143 R C -1.280 175.027 176.300 0.013 0.000 0.997 143 R CA -0.538 55.566 56.100 0.007 0.000 1.108 143 R CB -0.218 30.081 30.300 -0.001 0.000 0.969 143 R HN 0.343 nan 8.270 nan 0.000 0.431 144 P HA -0.130 nan 4.420 nan 0.000 0.215 144 P C 0.187 177.499 177.300 0.019 0.000 1.157 144 P CA 1.301 64.408 63.100 0.011 0.000 0.863 144 P CB 0.196 31.899 31.700 0.005 0.000 0.787 145 E N -0.421 119.789 120.200 0.017 0.000 2.267 145 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 145 E C 1.959 178.588 176.600 0.049 0.000 0.998 145 E CA 1.374 57.790 56.400 0.025 0.000 0.830 145 E CB -0.949 28.758 29.700 0.012 0.000 0.751 145 E HN 0.226 nan 8.360 nan 0.000 0.491 146 A N 0.383 123.230 122.820 0.044 0.000 2.021 146 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 146 A C 1.935 179.588 177.584 0.115 0.000 1.163 146 A CA 0.292 52.373 52.037 0.073 0.000 0.676 146 A CB -0.208 18.812 19.000 0.034 0.000 0.818 146 A HN 0.265 nan 8.150 nan 0.000 0.453 147 L N -0.531 120.734 121.223 0.069 0.000 2.141 147 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 147 L C 2.128 179.025 176.870 0.044 0.000 1.094 147 L CA 1.412 56.284 54.840 0.053 0.000 0.763 147 L CB -0.602 41.473 42.059 0.028 0.000 0.908 147 L HN 0.305 nan 8.230 nan 0.000 0.437 148 I N -0.291 120.309 120.570 0.051 0.000 2.058 148 I HA -0.368 3.802 4.170 -0.000 0.000 0.235 148 I C 2.450 178.596 176.117 0.049 0.000 1.053 148 I CA 1.733 63.056 61.300 0.038 0.000 1.313 148 I CB -0.897 37.130 38.000 0.045 0.000 1.039 148 I HN 0.262 nan 8.210 nan 0.000 0.396 149 Y N 1.239 121.525 120.300 -0.024 0.000 2.228 149 Y HA -0.341 4.209 4.550 -0.000 0.000 0.285 149 Y C 2.295 178.178 175.900 -0.030 0.000 1.178 149 Y CA 1.686 59.771 58.100 -0.026 0.000 1.202 149 Y CB -0.371 38.079 38.460 -0.016 0.000 0.974 149 Y HN 0.188 nan 8.280 nan 0.000 0.527 150 A N -0.207 122.640 122.820 0.045 0.000 1.898 150 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 150 A C 2.314 179.823 177.584 -0.125 0.000 1.181 150 A CA 2.198 54.221 52.037 -0.025 0.000 0.620 150 A CB -1.495 17.538 19.000 0.055 0.000 0.819 150 A HN 0.599 nan 8.150 nan 0.000 0.442 151 V N -2.655 117.195 119.914 -0.107 0.000 2.667 151 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 151 V C 2.198 178.170 176.094 -0.202 0.000 1.065 151 V CA 1.851 64.070 62.300 -0.135 0.000 1.083 151 V CB -0.949 30.816 31.823 -0.097 0.000 0.692 151 V HN 0.483 nan 8.190 nan 0.000 0.468 152 M N -0.266 119.197 119.600 -0.228 0.000 2.108 152 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 152 M C 2.405 178.505 176.300 -0.333 0.000 1.066 152 M CA 2.375 57.509 55.300 -0.276 0.000 1.107 152 M CB -0.582 31.837 32.600 -0.302 0.000 1.356 152 M HN 0.400 nan 8.290 nan 0.000 0.406 153 Q N 0.697 120.257 119.800 -0.400 0.000 2.020 153 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 153 Q C 1.908 177.753 176.000 -0.259 0.000 0.982 153 Q CA 1.430 57.032 55.803 -0.335 0.000 0.838 153 Q CB -0.608 27.942 28.738 -0.314 0.000 0.899 153 Q HN 0.436 nan 8.270 nan 0.000 0.423 154 L N 0.665 121.742 121.223 -0.243 0.000 1.990 154 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 154 L C 2.204 178.848 176.870 -0.376 0.000 1.072 154 L CA 2.279 56.954 54.840 -0.275 0.000 0.755 154 L CB -1.121 40.792 42.059 -0.244 0.000 0.889 154 L HN 0.404 nan 8.230 nan 0.000 0.432 155 Q N -0.107 119.481 119.800 -0.352 0.000 1.967 155 Q HA -0.290 4.050 4.340 -0.000 0.000 0.210 155 Q C 1.760 177.549 176.000 -0.352 0.000 1.005 155 Q CA 2.566 58.147 55.803 -0.370 0.000 0.862 155 Q CB -0.207 28.348 28.738 -0.305 0.000 0.939 155 Q HN 0.559 nan 8.270 nan 0.000 0.417 156 K N 0.213 120.433 120.400 -0.299 0.000 2.665 156 K HA -0.087 4.233 4.320 -0.000 0.000 0.196 156 K C 1.340 177.798 176.600 -0.237 0.000 1.021 156 K CA 0.422 56.554 56.287 -0.258 0.000 1.066 156 K CB 0.103 32.469 32.500 -0.224 0.000 0.849 156 K HN 0.161 nan 8.250 nan 0.000 0.500 157 K N 0.632 120.879 120.400 -0.254 0.000 2.462 157 K HA -0.034 4.286 4.320 -0.000 0.000 0.201 157 K C 1.755 178.245 176.600 -0.183 0.000 1.268 157 K CA 0.431 56.594 56.287 -0.207 0.000 0.933 157 K CB 0.522 32.913 32.500 -0.181 0.000 1.162 157 K HN 0.060 nan 8.250 nan 0.000 0.527 158 V N -0.138 119.601 119.914 -0.293 0.000 2.759 158 V HA -0.057 4.063 4.120 -0.000 0.000 0.256 158 V C 1.774 177.795 176.094 -0.123 0.000 1.080 158 V CA 1.064 63.216 62.300 -0.246 0.000 1.101 158 V CB -0.723 30.738 31.823 -0.603 0.000 0.698 158 V HN 0.196 nan 8.190 nan 0.000 0.477 159 R N 1.337 121.744 120.500 -0.156 0.000 2.237 159 R HA 0.159 4.499 4.340 -0.000 0.000 0.219 159 R C 1.784 178.063 176.300 -0.034 0.000 1.080 159 R CA 0.781 56.839 56.100 -0.070 0.000 0.995 159 R CB -0.603 29.642 30.300 -0.092 0.000 0.875 159 R HN 0.802 nan 8.270 nan 0.000 0.462 160 G N 1.351 110.111 108.800 -0.065 0.000 2.176 160 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 160 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 160 G C 0.242 175.074 174.900 -0.114 0.000 1.024 160 G CA 0.480 45.547 45.100 -0.054 0.000 0.755 160 G HN 0.479 nan 8.290 nan 0.000 0.507 161 Q N -0.739 118.954 119.800 -0.179 0.000 2.186 161 Q HA 0.643 4.982 4.340 -0.000 0.000 0.241 161 Q C 0.435 176.159 176.000 -0.461 0.000 0.849 161 Q CA 0.501 56.157 55.803 -0.246 0.000 1.053 161 Q CB 0.264 28.931 28.738 -0.119 0.000 1.146 161 Q HN 1.082 nan 8.270 nan 0.000 0.475 162 A N 0.510 122.988 122.820 -0.571 0.000 2.422 162 A HA 0.689 5.009 4.320 -0.000 0.000 0.302 162 A C -1.737 175.512 177.584 -0.558 0.000 1.041 162 A CA -0.533 51.171 52.037 -0.556 0.000 0.708 162 A CB 0.773 19.617 19.000 -0.259 0.000 1.257 162 A HN 0.349 nan 8.150 nan 0.000 0.414 163 Y N 0.567 120.876 120.300 0.015 0.000 2.633 163 Y HA 0.604 5.154 4.550 -0.000 0.000 0.339 163 Y C 0.456 176.373 175.900 0.028 0.000 1.045 163 Y CA -1.204 56.910 58.100 0.023 0.000 1.098 163 Y CB 1.316 39.789 38.460 0.023 0.000 1.296 163 Y HN 0.871 nan 8.280 nan 0.000 0.494 164 N N -0.797 118.028 118.700 0.209 0.000 2.476 164 N HA 0.171 4.911 4.740 -0.000 0.000 0.287 164 N C 0.425 176.001 175.510 0.109 0.000 1.262 164 N CA -0.535 52.593 53.050 0.129 0.000 0.980 164 N CB 0.600 39.148 38.487 0.101 0.000 1.163 164 N HN 0.591 nan 8.380 nan 0.000 0.592 165 E N -0.010 120.236 120.200 0.076 0.000 2.077 165 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 165 E C 1.583 178.207 176.600 0.039 0.000 0.989 165 E CA 1.102 57.535 56.400 0.055 0.000 0.800 165 E CB -0.210 29.515 29.700 0.042 0.000 0.746 165 E HN 0.549 nan 8.360 nan 0.000 0.452 166 R N -0.626 119.896 120.500 0.038 0.000 2.159 166 R HA -0.092 4.248 4.340 -0.000 0.000 0.237 166 R C 1.507 177.811 176.300 0.007 0.000 1.131 166 R CA 0.900 57.013 56.100 0.022 0.000 0.982 166 R CB -0.115 30.200 30.300 0.025 0.000 0.868 166 R HN 0.256 nan 8.270 nan 0.000 0.453 167 G N 1.135 109.945 108.800 0.016 0.000 2.135 167 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.183 167 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.183 167 G C -0.549 174.304 174.900 -0.078 0.000 1.004 167 G CA -0.376 44.696 45.100 -0.046 0.000 0.677 167 G HN 0.382 nan 8.290 nan 0.000 0.512 168 E N -0.030 120.191 120.200 0.035 0.000 2.231 168 E HA 0.475 4.825 4.350 -0.000 0.000 0.277 168 E C 0.511 177.251 176.600 0.233 0.000 0.999 168 E CA -0.962 55.480 56.400 0.069 0.000 0.827 168 E CB 1.551 31.294 29.700 0.071 0.000 1.101 168 E HN 0.337 nan 8.360 nan 0.000 0.393 169 R N 2.691 123.352 120.500 0.269 0.000 2.537 169 R HA 0.149 4.489 4.340 -0.000 0.000 0.280 169 R C -0.851 175.574 176.300 0.207 0.000 1.058 169 R CA -0.101 56.257 56.100 0.430 0.000 1.057 169 R CB 0.328 30.816 30.300 0.313 0.000 0.973 169 R HN 0.481 nan 8.270 nan 0.000 0.438 170 L N 7.156 128.457 121.223 0.130 0.000 2.296 170 L HA 0.437 4.777 4.340 -0.000 0.000 0.286 170 L C -1.761 175.145 176.870 0.061 0.000 1.023 170 L CA -2.348 52.540 54.840 0.079 0.000 0.812 170 L CB 1.932 44.022 42.059 0.051 0.000 1.223 170 L HN 0.646 nan 8.230 nan 0.000 0.421 171 P HA 0.059 nan 4.420 nan 0.000 0.263 171 P C -2.371 174.997 177.300 0.113 0.000 1.195 171 P CA -1.001 62.150 63.100 0.084 0.000 0.762 171 P CB 0.485 32.234 31.700 0.082 0.000 0.799 172 P HA -0.072 nan 4.420 nan 0.000 0.218 172 P C 0.323 177.902 177.300 0.466 0.000 1.149 172 P CA 1.002 64.238 63.100 0.228 0.000 0.817 172 P CB 0.245 32.077 31.700 0.220 0.000 0.785 173 V N -0.139 119.948 119.914 0.287 0.000 2.547 173 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 173 V C 0.326 176.472 176.094 0.087 0.000 1.040 173 V CA -1.199 61.179 62.300 0.131 0.000 0.913 173 V CB 1.395 33.164 31.823 -0.090 0.000 0.992 173 V HN -0.051 nan 8.190 nan 0.000 0.449 174 A N 3.829 126.688 122.820 0.065 0.000 2.805 174 A HA 0.776 5.096 4.320 -0.000 0.000 0.301 174 A C 0.397 178.024 177.584 0.073 0.000 1.557 174 A CA 0.666 52.749 52.037 0.077 0.000 1.254 174 A CB -0.752 18.301 19.000 0.089 0.000 1.114 174 A HN 1.716 nan 8.150 nan 0.000 0.553 175 A N 0.000 122.853 122.820 0.056 0.000 2.254 175 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 175 A CA 0.000 52.071 52.037 0.056 0.000 0.836 175 A CB 0.000 19.029 19.000 0.049 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486