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 3kuu_1_A DATA FIRST_RESID 6 DATA SEQUENCE NSAYAAGVKI AIVXGSKSDW ATXQFAADVL TTLNVPFHVE VVSAHRTPDR DATA SEQUENCE LFSFAEQAEA NGLHVIIAGN GGAAHLPGXL AAKTLVPVLG VPVQSAALSG DATA SEQUENCE VDSLYSIVQX PRGIPVGTLA IGKAGAANAA LLAAQILALH DTELAGRLAH DATA SEQUENCE WRQSQTDDVL DNPDPREEA 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.464 175.510 -0.076 0.000 1.280 6 N CA 0.000 52.996 53.050 -0.089 0.000 0.885 6 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 7 S N -2.504 113.154 115.700 -0.070 0.000 2.651 7 S HA 0.563 5.033 4.470 0.001 0.000 0.246 7 S C 1.054 175.600 174.600 -0.091 0.000 1.039 7 S CA 0.016 58.179 58.200 -0.063 0.000 1.013 7 S CB -0.070 63.091 63.200 -0.064 0.000 0.861 7 S HN 0.858 nan 8.310 nan 0.000 0.485 8 A N 0.900 123.636 122.820 -0.139 0.000 1.933 8 A HA 0.164 4.485 4.320 0.001 0.000 0.218 8 A C 0.197 177.460 177.584 -0.536 0.000 1.175 8 A CA 0.965 52.787 52.037 -0.358 0.000 0.628 8 A CB -0.456 18.256 19.000 -0.481 0.000 0.814 8 A HN 0.658 nan 8.150 nan 0.000 0.444 9 Y N -2.002 118.282 120.300 -0.027 0.000 2.409 9 Y HA 0.576 5.126 4.550 0.001 0.000 0.343 9 Y C 0.280 176.164 175.900 -0.026 0.000 0.973 9 Y CA -0.876 57.209 58.100 -0.024 0.000 1.064 9 Y CB 1.690 40.137 38.460 -0.023 0.000 1.207 9 Y HN 0.092 nan 8.280 nan 0.000 0.452 10 A N 1.899 124.785 122.820 0.111 0.000 2.922 10 A HA 0.593 4.914 4.320 0.001 0.000 0.298 10 A C 0.733 178.356 177.584 0.064 0.000 1.588 10 A CA 0.175 52.249 52.037 0.061 0.000 1.288 10 A CB -0.853 18.165 19.000 0.030 0.000 1.130 10 A HN 0.897 nan 8.150 nan 0.000 0.557 11 A N 1.150 124.007 122.820 0.061 0.000 2.430 11 A HA 0.501 4.822 4.320 0.001 0.000 0.243 11 A C 1.471 179.056 177.584 0.003 0.000 1.254 11 A CA 0.626 52.680 52.037 0.029 0.000 0.914 11 A CB -0.475 18.537 19.000 0.019 0.000 0.998 11 A HN 2.191 nan 8.150 nan 0.000 0.515 12 G N -0.980 107.819 108.800 -0.001 0.000 2.136 12 G HA2 -0.196 3.764 3.960 0.001 0.000 0.242 12 G HA3 -0.196 3.764 3.960 0.001 0.000 0.242 12 G C 0.133 175.019 174.900 -0.022 0.000 0.989 12 G CA 0.148 45.235 45.100 -0.022 0.000 0.682 12 G HN 0.806 nan 8.290 nan 0.000 0.522 13 V N 0.659 120.570 119.914 -0.005 0.000 2.370 13 V HA 0.295 4.415 4.120 0.001 0.000 0.257 13 V C 1.247 177.350 176.094 0.015 0.000 1.064 13 V CA 0.788 63.101 62.300 0.023 0.000 0.975 13 V CB 1.050 32.897 31.823 0.039 0.000 1.067 13 V HN 0.417 nan 8.190 nan 0.000 0.485 14 K N 4.315 124.715 120.400 -0.001 0.000 2.358 14 K HA 0.436 4.757 4.320 0.001 0.000 0.200 14 K C 0.001 176.646 176.600 0.074 0.000 1.030 14 K CA 0.164 56.423 56.287 -0.046 0.000 1.097 14 K CB 0.751 33.083 32.500 -0.280 0.000 0.862 14 K HN 0.505 nan 8.250 nan 0.000 0.534 15 I N 0.944 121.593 120.570 0.133 0.000 2.509 15 I HA 0.349 4.519 4.170 0.001 0.000 0.293 15 I C -0.963 175.313 176.117 0.264 0.000 1.020 15 I CA -1.027 60.381 61.300 0.180 0.000 1.088 15 I CB 2.073 40.168 38.000 0.159 0.000 1.267 15 I HN -0.117 nan 8.210 nan 0.000 0.430 16 A N 7.133 130.119 122.820 0.278 0.000 2.342 16 A HA 0.802 5.122 4.320 0.001 0.000 0.323 16 A C -0.763 176.969 177.584 0.247 0.000 1.125 16 A CA -0.482 51.774 52.037 0.365 0.000 0.785 16 A CB 0.852 20.176 19.000 0.540 0.000 1.221 16 A HN 0.657 nan 8.150 nan 0.000 0.463 17 I N 3.556 124.255 120.570 0.216 0.000 2.328 17 I HA 0.417 4.587 4.170 0.001 0.000 0.287 17 I C 0.115 176.282 176.117 0.083 0.000 1.012 17 I CA -0.529 60.845 61.300 0.124 0.000 1.195 17 I CB 1.247 39.315 38.000 0.114 0.000 1.350 17 I HN 0.577 nan 8.210 nan 0.000 0.464 21 S N -0.342 115.364 115.700 0.010 0.000 2.541 21 S HA 0.412 4.882 4.470 0.001 0.000 0.271 21 S C 0.538 175.162 174.600 0.040 0.000 1.133 21 S CA -0.523 57.689 58.200 0.020 0.000 0.876 21 S CB 2.549 65.765 63.200 0.026 0.000 1.105 21 S HN 0.268 nan 8.310 nan 0.000 0.470 22 K N 1.625 122.044 120.400 0.032 0.000 2.113 22 K HA -0.150 4.170 4.320 0.001 0.000 0.208 22 K C 1.956 178.623 176.600 0.111 0.000 1.047 22 K CA 2.052 58.369 56.287 0.050 0.000 0.928 22 K CB -0.280 32.231 32.500 0.018 0.000 0.716 22 K HN 0.669 nan 8.250 nan 0.000 0.446 23 S N 0.414 116.165 115.700 0.085 0.000 2.474 23 S HA -0.116 4.354 4.470 0.001 0.000 0.235 23 S C 1.136 175.801 174.600 0.109 0.000 0.997 23 S CA 1.210 59.465 58.200 0.092 0.000 0.949 23 S CB -0.155 63.079 63.200 0.057 0.000 0.766 23 S HN 0.287 nan 8.310 nan 0.000 0.517 24 D N 0.609 121.077 120.400 0.113 0.000 2.350 24 D HA -0.059 4.581 4.640 0.001 0.000 0.216 24 D C 1.230 177.640 176.300 0.183 0.000 0.968 24 D CA 0.417 54.485 54.000 0.114 0.000 0.894 24 D CB -0.444 40.411 40.800 0.093 0.000 0.909 24 D HN 0.664 nan 8.370 nan 0.000 0.520 25 W N 1.690 123.001 121.300 0.018 0.000 2.392 25 W HA -0.145 4.515 4.660 0.000 0.000 0.279 25 W C 1.821 178.372 176.519 0.052 0.000 1.225 25 W CA 1.089 58.449 57.345 0.025 0.000 1.233 25 W CB 0.185 29.653 29.460 0.012 0.000 1.122 25 W HN -0.026 nan 8.180 nan 0.000 0.561 26 A N 0.711 123.537 122.820 0.010 0.000 1.940 26 A HA -0.117 4.203 4.320 0.001 0.000 0.219 26 A C 1.348 178.934 177.584 0.003 0.000 1.176 26 A CA 1.816 53.822 52.037 -0.051 0.000 0.631 26 A CB -1.041 17.980 19.000 0.036 0.000 0.814 26 A HN 0.183 nan 8.150 nan 0.000 0.446 30 F N 0.830 120.566 119.950 -0.357 0.000 2.325 30 F HA 0.134 4.661 4.527 0.000 0.000 0.299 30 F C 2.196 177.889 175.800 -0.179 0.000 1.090 30 F CA 1.369 59.246 58.000 -0.204 0.000 1.392 30 F CB 0.046 38.959 39.000 -0.144 0.000 1.053 30 F HN 0.288 nan 8.300 nan 0.000 0.521 31 A N -0.051 122.738 122.820 -0.052 0.000 1.897 31 A HA 0.034 4.354 4.320 0.001 0.000 0.215 31 A C 2.411 179.835 177.584 -0.267 0.000 1.181 31 A CA 1.352 53.312 52.037 -0.128 0.000 0.620 31 A CB -1.187 17.745 19.000 -0.113 0.000 0.821 31 A HN 0.258 nan 8.150 nan 0.000 0.443 32 A N 0.264 122.886 122.820 -0.329 0.000 1.940 32 A HA -0.202 4.118 4.320 0.001 0.000 0.219 32 A C 1.722 179.164 177.584 -0.237 0.000 1.176 32 A CA 1.976 53.708 52.037 -0.509 0.000 0.631 32 A CB -0.594 18.365 19.000 -0.069 0.000 0.814 32 A HN 0.451 nan 8.150 nan 0.000 0.446 33 D N -0.390 119.920 120.400 -0.150 0.000 2.144 33 D HA -0.086 4.555 4.640 0.001 0.000 0.199 33 D C 2.033 178.337 176.300 0.007 0.000 0.984 33 D CA 1.266 55.233 54.000 -0.056 0.000 0.834 33 D CB -0.407 40.315 40.800 -0.131 0.000 0.955 33 D HN 0.220 nan 8.370 nan 0.000 0.465 34 V N 1.004 120.899 119.914 -0.032 0.000 2.343 34 V HA -0.193 3.928 4.120 0.001 0.000 0.247 34 V C 2.580 178.641 176.094 -0.056 0.000 1.051 34 V CA 1.090 63.371 62.300 -0.031 0.000 1.036 34 V CB -0.373 31.358 31.823 -0.153 0.000 0.654 34 V HN 0.217 nan 8.190 nan 0.000 0.451 35 L N -0.562 120.597 121.223 -0.107 0.000 2.093 35 L HA -0.150 4.190 4.340 0.001 0.000 0.208 35 L C 2.605 179.571 176.870 0.159 0.000 1.085 35 L CA 1.725 56.552 54.840 -0.021 0.000 0.755 35 L CB -1.012 40.959 42.059 -0.147 0.000 0.904 35 L HN 0.357 nan 8.230 nan 0.000 0.435 36 T N -0.945 113.742 114.554 0.222 0.000 2.684 36 T HA -0.193 4.157 4.350 0.001 0.000 0.267 36 T C 1.908 176.701 174.700 0.154 0.000 1.036 36 T CA 2.037 64.281 62.100 0.241 0.000 1.148 36 T CB -0.279 68.727 68.868 0.230 0.000 0.863 36 T HN 0.337 nan 8.240 nan 0.000 0.436 37 T N 2.254 116.896 114.554 0.147 0.000 2.720 37 T HA 0.034 4.384 4.350 0.001 0.000 0.268 37 T C 1.707 176.508 174.700 0.167 0.000 1.037 37 T CA 0.878 63.085 62.100 0.178 0.000 1.144 37 T CB -0.349 68.690 68.868 0.285 0.000 0.864 37 T HN 0.288 nan 8.240 nan 0.000 0.444 38 L N 0.617 121.912 121.223 0.120 0.000 2.599 38 L HA 0.205 4.546 4.340 0.001 0.000 0.230 38 L C 0.310 177.225 176.870 0.075 0.000 1.141 38 L CA 0.041 54.931 54.840 0.084 0.000 0.877 38 L CB -0.751 41.308 42.059 0.001 0.000 1.009 38 L HN 0.324 nan 8.230 nan 0.000 0.447 39 N N -1.080 117.674 118.700 0.091 0.000 2.735 39 N HA -0.155 4.586 4.740 0.001 0.000 0.248 39 N C -0.684 174.872 175.510 0.076 0.000 1.083 39 N CA 0.085 53.181 53.050 0.076 0.000 0.703 39 N CB -1.037 37.479 38.487 0.049 0.000 1.005 39 N HN 0.018 nan 8.380 nan 0.000 0.550 40 V N 0.724 120.706 119.914 0.114 0.000 2.350 40 V HA 0.376 4.496 4.120 0.001 0.000 0.276 40 V C -1.791 174.424 176.094 0.201 0.000 1.028 40 V CA -1.440 60.933 62.300 0.123 0.000 0.860 40 V CB 1.448 33.334 31.823 0.105 0.000 0.990 40 V HN -0.037 nan 8.190 nan 0.000 0.453 41 P HA 0.332 nan 4.420 nan 0.000 0.268 41 P C -0.894 176.517 177.300 0.184 0.000 1.205 41 P CA 0.163 63.300 63.100 0.062 0.000 0.771 41 P CB 0.297 32.000 31.700 0.004 0.000 0.858 42 F N -0.811 119.179 119.950 0.067 0.000 2.686 42 F HA 0.656 5.183 4.527 0.000 0.000 0.311 42 F C -1.058 174.830 175.800 0.148 0.000 1.128 42 F CA -1.325 56.737 58.000 0.103 0.000 0.946 42 F CB 1.239 40.296 39.000 0.095 0.000 1.336 42 F HN 0.245 nan 8.300 nan 0.000 0.457 43 H N 0.504 119.733 119.070 0.266 0.000 2.492 43 H HA 0.832 5.389 4.556 0.001 0.000 0.345 43 H C -1.709 173.796 175.328 0.295 0.000 1.136 43 H CA -0.814 55.343 56.048 0.182 0.000 1.202 43 H CB 1.977 31.841 29.762 0.171 0.000 1.524 43 H HN 0.685 nan 8.280 nan 0.000 0.506 44 V N 4.282 123.961 119.914 -0.391 0.000 2.680 44 V HA 0.426 4.546 4.120 0.001 0.000 0.309 44 V C -0.408 175.388 176.094 -0.496 0.000 1.052 44 V CA -0.731 61.420 62.300 -0.248 0.000 0.908 44 V CB 1.609 33.329 31.823 -0.171 0.000 1.001 44 V HN 0.901 nan 8.190 nan 0.000 0.431 45 E N 2.083 122.134 120.200 -0.249 0.000 2.375 45 E HA 0.549 4.899 4.350 0.001 0.000 0.280 45 E C -1.982 174.532 176.600 -0.144 0.000 0.972 45 E CA -0.575 55.716 56.400 -0.181 0.000 0.782 45 E CB 2.566 32.259 29.700 -0.012 0.000 1.229 45 E HN 0.415 nan 8.360 nan 0.000 0.439 46 V N 3.295 123.139 119.914 -0.117 0.000 2.406 46 V HA 0.398 4.519 4.120 0.001 0.000 0.272 46 V C -0.496 175.543 176.094 -0.092 0.000 1.043 46 V CA -0.401 61.845 62.300 -0.090 0.000 0.915 46 V CB 1.162 32.946 31.823 -0.066 0.000 0.988 46 V HN 0.428 nan 8.190 nan 0.000 0.466 47 V N 4.075 123.919 119.914 -0.117 0.000 2.524 47 V HA 0.390 4.510 4.120 0.001 0.000 0.297 47 V C -0.085 175.957 176.094 -0.087 0.000 1.035 47 V CA -0.338 61.894 62.300 -0.114 0.000 0.867 47 V CB 2.036 33.726 31.823 -0.222 0.000 1.004 47 V HN 0.829 nan 8.190 nan 0.000 0.426 48 S N 3.367 119.031 115.700 -0.060 0.000 2.457 48 S HA 0.621 5.091 4.470 0.001 0.000 0.289 48 S C 1.292 175.830 174.600 -0.104 0.000 1.163 48 S CA 0.176 58.334 58.200 -0.071 0.000 1.078 48 S CB 1.716 64.895 63.200 -0.036 0.000 0.987 48 S HN 1.029 nan 8.310 nan 0.000 0.482 49 A N 3.930 126.627 122.820 -0.205 0.000 1.972 49 A HA -0.066 4.254 4.320 0.001 0.000 0.219 49 A C 1.473 178.890 177.584 -0.279 0.000 1.169 49 A CA 1.770 53.638 52.037 -0.281 0.000 0.635 49 A CB -0.810 17.919 19.000 -0.452 0.000 0.810 49 A HN 1.015 nan 8.150 nan 0.000 0.446 50 H N -2.311 116.757 119.070 -0.004 0.000 2.557 50 H HA 0.212 4.768 4.556 0.000 0.000 0.281 50 H C 2.195 177.511 175.328 -0.020 0.000 0.990 50 H CA 0.389 56.427 56.048 -0.016 0.000 1.278 50 H CB 0.319 30.058 29.762 -0.040 0.000 1.451 50 H HN 0.339 nan 8.280 nan 0.000 0.516 51 R N 0.444 120.987 120.500 0.071 0.000 2.189 51 R HA 0.050 4.391 4.340 0.001 0.000 0.203 51 R C 0.383 176.689 176.300 0.010 0.000 1.012 51 R CA 1.391 57.512 56.100 0.035 0.000 1.015 51 R CB 0.563 30.877 30.300 0.024 0.000 0.938 51 R HN 0.188 nan 8.270 nan 0.000 0.472 52 T N -1.873 112.678 114.554 -0.004 0.000 3.630 52 T HA 0.253 4.603 4.350 0.001 0.000 0.238 52 T C -2.173 172.514 174.700 -0.021 0.000 1.195 52 T CA -1.530 60.565 62.100 -0.008 0.000 1.433 52 T CB 1.192 70.060 68.868 -0.000 0.000 0.940 52 T HN -0.137 nan 8.240 nan 0.000 0.641 53 P HA -0.083 nan 4.420 nan 0.000 0.217 53 P C 0.915 178.118 177.300 -0.161 0.000 1.150 53 P CA 1.125 64.158 63.100 -0.112 0.000 0.832 53 P CB 0.276 31.890 31.700 -0.144 0.000 0.787 54 D N -0.255 120.074 120.400 -0.118 0.000 2.144 54 D HA -0.152 4.488 4.640 0.001 0.000 0.200 54 D C 2.147 178.477 176.300 0.050 0.000 0.978 54 D CA 1.005 54.962 54.000 -0.072 0.000 0.833 54 D CB -0.326 40.447 40.800 -0.044 0.000 0.961 54 D HN 0.080 nan 8.370 nan 0.000 0.470 55 R N 1.285 121.819 120.500 0.058 0.000 2.115 55 R HA -0.029 4.311 4.340 0.001 0.000 0.230 55 R C 2.288 178.697 176.300 0.182 0.000 1.111 55 R CA 0.572 56.741 56.100 0.115 0.000 0.976 55 R CB -0.889 29.460 30.300 0.082 0.000 0.870 55 R HN 0.198 nan 8.270 nan 0.000 0.445 56 L N -0.533 120.782 121.223 0.154 0.000 2.012 56 L HA -0.159 4.181 4.340 0.001 0.000 0.210 56 L C 1.644 178.754 176.870 0.400 0.000 1.073 56 L CA 1.436 56.413 54.840 0.229 0.000 0.748 56 L CB -0.315 41.851 42.059 0.179 0.000 0.891 56 L HN 0.159 nan 8.230 nan 0.000 0.431 57 F N 0.256 120.258 119.950 0.086 0.000 2.134 57 F HA -0.204 4.324 4.527 0.000 0.000 0.299 57 F C 3.040 178.891 175.800 0.085 0.000 1.097 57 F CA 1.263 59.309 58.000 0.077 0.000 1.264 57 F CB -1.260 37.770 39.000 0.051 0.000 1.001 57 F HN 0.320 nan 8.300 nan 0.000 0.479 58 S N -0.363 115.505 115.700 0.280 0.000 2.383 58 S HA -0.250 4.220 4.470 0.001 0.000 0.227 58 S C 2.077 176.760 174.600 0.139 0.000 1.026 58 S CA 0.917 59.217 58.200 0.166 0.000 0.981 58 S CB -1.545 61.734 63.200 0.130 0.000 0.818 58 S HN 0.329 nan 8.310 nan 0.000 0.472 59 F N 2.903 122.900 119.950 0.078 0.000 2.102 59 F HA 0.054 4.582 4.527 0.001 0.000 0.298 59 F C 2.590 178.414 175.800 0.040 0.000 1.105 59 F CA 1.189 59.223 58.000 0.058 0.000 1.239 59 F CB -0.783 38.261 39.000 0.074 0.000 0.991 59 F HN 0.296 nan 8.300 nan 0.000 0.474 60 A N 0.063 123.040 122.820 0.261 0.000 1.902 60 A HA -0.199 4.122 4.320 0.001 0.000 0.217 60 A C 2.050 179.619 177.584 -0.024 0.000 1.181 60 A CA 1.840 53.950 52.037 0.122 0.000 0.623 60 A CB -0.936 18.123 19.000 0.099 0.000 0.818 60 A HN 0.550 nan 8.150 nan 0.000 0.443 61 E N -0.555 119.630 120.200 -0.025 0.000 2.118 61 E HA -0.178 4.172 4.350 0.001 0.000 0.195 61 E C 1.547 178.100 176.600 -0.077 0.000 0.992 61 E CA 1.214 57.582 56.400 -0.052 0.000 0.804 61 E CB -0.025 29.662 29.700 -0.021 0.000 0.741 61 E HN 0.507 nan 8.360 nan 0.000 0.458 62 Q N -0.869 118.862 119.800 -0.115 0.000 2.319 62 Q HA 0.217 4.557 4.340 0.001 0.000 0.202 62 Q C 1.594 177.463 176.000 -0.217 0.000 0.896 62 Q CA 0.330 56.044 55.803 -0.149 0.000 0.942 62 Q CB 0.812 29.461 28.738 -0.148 0.000 1.083 62 Q HN 0.206 nan 8.270 nan 0.000 0.510 63 A N 1.396 124.067 122.820 -0.248 0.000 1.883 63 A HA -0.244 4.077 4.320 0.001 0.000 0.217 63 A C 2.050 179.552 177.584 -0.137 0.000 1.186 63 A CA 1.786 53.667 52.037 -0.261 0.000 0.624 63 A CB -0.363 18.536 19.000 -0.169 0.000 0.822 63 A HN 0.410 nan 8.150 nan 0.000 0.444 64 E N -0.240 119.904 120.200 -0.094 0.000 2.072 64 E HA -0.117 4.233 4.350 0.001 0.000 0.191 64 E C 2.146 178.710 176.600 -0.059 0.000 0.985 64 E CA 0.974 57.337 56.400 -0.063 0.000 0.801 64 E CB -0.253 29.409 29.700 -0.063 0.000 0.750 64 E HN 0.520 nan 8.360 nan 0.000 0.452 65 A N 1.012 123.787 122.820 -0.075 0.000 2.019 65 A HA -0.182 4.138 4.320 0.001 0.000 0.219 65 A C 1.669 179.209 177.584 -0.073 0.000 1.164 65 A CA 1.603 53.600 52.037 -0.068 0.000 0.644 65 A CB -0.656 18.301 19.000 -0.071 0.000 0.805 65 A HN 0.356 nan 8.150 nan 0.000 0.449 66 N N -1.310 117.328 118.700 -0.104 0.000 2.461 66 N HA 0.272 5.013 4.740 0.001 0.000 0.188 66 N C 0.906 176.378 175.510 -0.062 0.000 1.134 66 N CA 0.463 53.447 53.050 -0.111 0.000 0.878 66 N CB 0.153 38.522 38.487 -0.197 0.000 0.972 66 N HN 0.603 nan 8.380 nan 0.000 0.456 67 G N 0.539 109.326 108.800 -0.021 0.000 2.141 67 G HA2 -0.247 3.713 3.960 0.001 0.000 0.231 67 G HA3 -0.247 3.713 3.960 0.001 0.000 0.231 67 G C -0.038 174.930 174.900 0.113 0.000 0.984 67 G CA -0.356 44.771 45.100 0.044 0.000 0.660 67 G HN 0.146 nan 8.290 nan 0.000 0.525 68 L N -0.006 121.266 121.223 0.081 0.000 2.397 68 L HA 0.421 4.762 4.340 0.001 0.000 0.271 68 L C 1.550 178.577 176.870 0.262 0.000 1.148 68 L CA -0.539 54.384 54.840 0.138 0.000 0.825 68 L CB 0.634 42.736 42.059 0.073 0.000 1.117 68 L HN 0.244 nan 8.230 nan 0.000 0.456 69 H N 1.295 120.381 119.070 0.028 0.000 2.788 69 H HA 0.279 4.836 4.556 0.001 0.000 0.262 69 H C -0.607 174.744 175.328 0.038 0.000 0.968 69 H CA 0.004 56.066 56.048 0.024 0.000 1.218 69 H CB 1.505 31.281 29.762 0.024 0.000 1.443 69 H HN 0.294 nan 8.280 nan 0.000 0.478 70 V N 1.951 121.975 119.914 0.184 0.000 2.808 70 V HA 0.273 4.393 4.120 0.001 0.000 0.308 70 V C -0.671 175.506 176.094 0.138 0.000 1.099 70 V CA -0.705 61.672 62.300 0.128 0.000 0.920 70 V CB 2.909 34.794 31.823 0.103 0.000 1.014 70 V HN 0.109 nan 8.190 nan 0.000 0.425 71 I N 4.670 125.319 120.570 0.132 0.000 2.378 71 I HA 0.501 4.672 4.170 0.001 0.000 0.291 71 I C -0.611 175.568 176.117 0.103 0.000 0.992 71 I CA -0.385 61.010 61.300 0.158 0.000 1.154 71 I CB 1.746 39.864 38.000 0.198 0.000 1.315 71 I HN 0.441 nan 8.210 nan 0.000 0.448 72 I N 6.015 126.639 120.570 0.090 0.000 2.321 72 I HA 0.533 4.703 4.170 0.001 0.000 0.291 72 I C 0.080 176.224 176.117 0.046 0.000 0.998 72 I CA -0.253 61.078 61.300 0.052 0.000 1.227 72 I CB 1.419 39.437 38.000 0.029 0.000 1.368 72 I HN 0.597 nan 8.210 nan 0.000 0.466 73 A N 5.068 127.908 122.820 0.033 0.000 2.335 73 A HA 0.795 5.116 4.320 0.001 0.000 0.304 73 A C -0.109 177.486 177.584 0.019 0.000 1.118 73 A CA -0.511 51.537 52.037 0.018 0.000 0.757 73 A CB 1.213 20.222 19.000 0.015 0.000 1.188 73 A HN 0.777 nan 8.150 nan 0.000 0.460 74 G N 1.320 110.131 108.800 0.019 0.000 2.388 74 G HA2 0.551 4.512 3.960 0.001 0.000 0.330 74 G HA3 0.551 4.512 3.960 0.001 0.000 0.330 74 G C -0.777 174.134 174.900 0.018 0.000 1.142 74 G CA -0.453 44.660 45.100 0.023 0.000 0.908 74 G HN 0.746 nan 8.290 nan 0.000 0.473 75 N N -0.548 118.163 118.700 0.019 0.000 2.961 75 N HA 0.675 5.415 4.740 0.001 0.000 0.245 75 N C -0.405 175.116 175.510 0.019 0.000 1.404 75 N CA 0.021 53.081 53.050 0.016 0.000 0.880 75 N CB 1.823 40.317 38.487 0.012 0.000 1.461 75 N HN 0.862 nan 8.380 nan 0.000 0.510 76 G N -1.161 107.648 108.800 0.016 0.000 2.733 76 G HA2 0.660 4.621 3.960 0.001 0.000 0.288 76 G HA3 0.660 4.621 3.960 0.001 0.000 0.288 76 G C 0.272 175.179 174.900 0.012 0.000 1.373 76 G CA 0.205 45.312 45.100 0.012 0.000 0.895 76 G HN 1.129 nan 8.290 nan 0.000 0.479 77 G N -0.013 108.791 108.800 0.006 0.000 2.561 77 G HA2 0.208 4.169 3.960 0.001 0.000 0.289 77 G HA3 0.208 4.169 3.960 0.001 0.000 0.289 77 G C 0.899 175.811 174.900 0.021 0.000 1.169 77 G CA 0.778 45.879 45.100 0.002 0.000 0.980 77 G HN 2.193 nan 8.290 nan 0.000 0.550 78 A N 0.796 123.612 122.820 -0.007 0.000 2.805 78 A HA 0.714 5.035 4.320 0.001 0.000 0.301 78 A C 0.776 178.327 177.584 -0.055 0.000 1.557 78 A CA 1.356 53.381 52.037 -0.019 0.000 1.254 78 A CB -0.563 18.339 19.000 -0.162 0.000 1.114 78 A HN 2.306 nan 8.150 nan 0.000 0.553 79 A N 2.495 125.386 122.820 0.118 0.000 2.923 79 A HA 0.414 4.734 4.320 0.001 0.000 0.306 79 A C 0.520 178.243 177.584 0.231 0.000 1.542 79 A CA -0.353 51.751 52.037 0.111 0.000 1.225 79 A CB -0.760 18.292 19.000 0.087 0.000 1.147 79 A HN 0.928 nan 8.150 nan 0.000 0.542 80 H N 1.282 120.376 119.070 0.039 0.000 2.575 80 H HA 0.001 4.558 4.556 0.001 0.000 0.267 80 H C 1.789 177.095 175.328 -0.036 0.000 0.966 80 H CA 0.205 56.261 56.048 0.013 0.000 1.165 80 H CB 0.465 30.246 29.762 0.032 0.000 1.433 80 H HN 0.640 nan 8.280 nan 0.000 0.544 81 L N 2.430 123.680 121.223 0.044 0.000 1.989 81 L HA -0.073 4.268 4.340 0.001 0.000 0.211 81 L C -0.948 175.945 176.870 0.037 0.000 1.071 81 L CA 1.820 56.664 54.840 0.007 0.000 0.749 81 L CB -0.864 41.175 42.059 -0.034 0.000 0.890 81 L HN 0.059 nan 8.230 nan 0.000 0.431 82 P HA -0.036 nan 4.420 nan 0.000 0.216 82 P C 0.771 178.100 177.300 0.048 0.000 1.153 82 P CA 1.413 64.539 63.100 0.044 0.000 0.848 82 P CB -0.380 31.346 31.700 0.043 0.000 0.787 86 A N 0.663 123.502 122.820 0.033 0.000 2.019 86 A HA 0.045 4.365 4.320 0.001 0.000 0.219 86 A C 2.162 179.738 177.584 -0.013 0.000 1.164 86 A CA 1.922 53.967 52.037 0.014 0.000 0.644 86 A CB -0.445 18.566 19.000 0.017 0.000 0.805 86 A HN 0.432 nan 8.150 nan 0.000 0.449 87 A N -1.277 121.528 122.820 -0.025 0.000 2.119 87 A HA -0.003 4.317 4.320 0.001 0.000 0.217 87 A C 1.828 179.344 177.584 -0.113 0.000 1.153 87 A CA 1.311 53.315 52.037 -0.055 0.000 0.692 87 A CB -0.061 18.914 19.000 -0.042 0.000 0.799 87 A HN 0.255 nan 8.150 nan 0.000 0.458 88 K N -0.918 119.400 120.400 -0.136 0.000 2.402 88 K HA 0.155 4.475 4.320 0.001 0.000 0.204 88 K C -0.109 176.419 176.600 -0.120 0.000 1.056 88 K CA 0.393 56.555 56.287 -0.208 0.000 1.069 88 K CB 0.635 32.918 32.500 -0.362 0.000 0.888 88 K HN 0.361 nan 8.250 nan 0.000 0.546 89 T N -0.692 113.822 114.554 -0.066 0.000 2.853 89 T HA 0.400 4.751 4.350 0.001 0.000 0.311 89 T C 0.287 174.967 174.700 -0.033 0.000 1.307 89 T CA -0.589 61.484 62.100 -0.045 0.000 1.019 89 T CB 1.107 69.963 68.868 -0.020 0.000 1.264 89 T HN -0.067 nan 8.240 nan 0.000 0.497 90 L N 2.217 123.418 121.223 -0.036 0.000 2.509 90 L HA 0.279 4.619 4.340 0.001 0.000 0.222 90 L C 0.741 177.596 176.870 -0.026 0.000 1.123 90 L CA 0.036 54.856 54.840 -0.032 0.000 0.856 90 L CB 0.203 42.237 42.059 -0.041 0.000 0.985 90 L HN 0.413 nan 8.230 nan 0.000 0.456 91 V N 1.914 121.817 119.914 -0.019 0.000 2.557 91 V HA 0.008 4.128 4.120 0.001 0.000 0.301 91 V C -1.819 174.287 176.094 0.020 0.000 1.026 91 V CA -1.001 61.297 62.300 -0.002 0.000 1.137 91 V CB -0.010 31.824 31.823 0.019 0.000 0.917 91 V HN 0.058 nan 8.190 nan 0.000 0.484 92 P HA 0.107 nan 4.420 nan 0.000 0.265 92 P C -0.702 176.628 177.300 0.049 0.000 1.193 92 P CA 0.175 63.294 63.100 0.030 0.000 0.765 92 P CB 0.431 32.150 31.700 0.031 0.000 0.823 93 V N 5.128 125.068 119.914 0.043 0.000 2.448 93 V HA 0.344 4.464 4.120 0.001 0.000 0.295 93 V C 0.138 176.256 176.094 0.040 0.000 1.025 93 V CA -0.533 61.798 62.300 0.052 0.000 0.859 93 V CB 1.356 33.210 31.823 0.052 0.000 0.988 93 V HN 0.333 nan 8.190 nan 0.000 0.431 94 L N 4.278 125.525 121.223 0.040 0.000 2.307 94 L HA 0.785 5.125 4.340 0.001 0.000 0.284 94 L C 0.634 177.521 176.870 0.028 0.000 1.023 94 L CA -0.381 54.476 54.840 0.028 0.000 0.810 94 L CB 1.752 43.824 42.059 0.021 0.000 1.231 94 L HN 0.749 nan 8.230 nan 0.000 0.423 95 G N 2.314 111.129 108.800 0.024 0.000 2.415 95 G HA2 0.577 4.538 3.960 0.001 0.000 0.327 95 G HA3 0.577 4.538 3.960 0.001 0.000 0.327 95 G C -0.967 173.944 174.900 0.018 0.000 1.182 95 G CA -0.341 44.775 45.100 0.026 0.000 0.924 95 G HN 0.291 nan 8.290 nan 0.000 0.470 96 V N 4.220 124.143 119.914 0.015 0.000 2.350 96 V HA 0.321 4.442 4.120 0.001 0.000 0.285 96 V C -2.179 173.919 176.094 0.007 0.000 1.014 96 V CA -1.692 60.611 62.300 0.005 0.000 0.831 96 V CB 1.992 33.814 31.823 -0.001 0.000 1.000 96 V HN 0.594 nan 8.190 nan 0.000 0.433 97 P HA 0.189 nan 4.420 nan 0.000 0.276 97 P C -0.304 176.989 177.300 -0.012 0.000 1.264 97 P CA 0.011 63.113 63.100 0.004 0.000 0.769 97 P CB 0.775 32.477 31.700 0.003 0.000 0.840 98 V N 4.533 124.443 119.914 -0.007 0.000 2.583 98 V HA 0.081 4.202 4.120 0.001 0.000 0.287 98 V C 0.918 176.998 176.094 -0.022 0.000 1.051 98 V CA -0.273 62.019 62.300 -0.014 0.000 1.010 98 V CB 0.767 32.591 31.823 0.002 0.000 0.988 98 V HN 0.538 nan 8.190 nan 0.000 0.478 99 Q N 3.023 122.803 119.800 -0.034 0.000 2.289 99 Q HA 0.201 4.542 4.340 0.001 0.000 0.273 99 Q C 0.231 176.215 176.000 -0.028 0.000 1.029 99 Q CA -0.227 55.554 55.803 -0.038 0.000 0.896 99 Q CB 0.726 29.436 28.738 -0.047 0.000 1.182 99 Q HN 0.968 nan 8.270 nan 0.000 0.385 100 S N 2.544 118.226 115.700 -0.030 0.000 2.687 100 S HA 0.599 5.069 4.470 0.001 0.000 0.283 100 S C 0.606 175.191 174.600 -0.025 0.000 1.170 100 S CA -0.359 57.826 58.200 -0.024 0.000 1.008 100 S CB 1.689 64.874 63.200 -0.026 0.000 1.026 100 S HN 0.731 nan 8.310 nan 0.000 0.541 101 A N 1.674 124.482 122.820 -0.019 0.000 1.832 101 A HA 0.311 4.631 4.320 0.001 0.000 0.214 101 A C 2.329 179.900 177.584 -0.022 0.000 1.204 101 A CA 1.393 53.419 52.037 -0.018 0.000 0.606 101 A CB -1.678 17.315 19.000 -0.013 0.000 0.849 101 A HN 1.287 nan 8.150 nan 0.000 0.445 102 A N -0.564 122.243 122.820 -0.021 0.000 1.873 102 A HA 0.062 4.383 4.320 0.001 0.000 0.215 102 A C 1.918 179.483 177.584 -0.031 0.000 1.186 102 A CA 1.507 53.531 52.037 -0.022 0.000 0.616 102 A CB -0.533 18.456 19.000 -0.019 0.000 0.823 102 A HN 0.444 nan 8.150 nan 0.000 0.442 103 L N -0.564 120.635 121.223 -0.039 0.000 2.628 103 L HA 0.122 4.463 4.340 0.001 0.000 0.229 103 L C 0.486 177.314 176.870 -0.069 0.000 1.137 103 L CA 0.268 55.074 54.840 -0.057 0.000 0.909 103 L CB 0.030 42.049 42.059 -0.067 0.000 1.137 103 L HN 0.319 nan 8.230 nan 0.000 0.470 104 S N 0.651 116.319 115.700 -0.054 0.000 3.587 104 S HA -0.221 4.250 4.470 0.001 0.000 0.337 104 S C 1.316 175.875 174.600 -0.068 0.000 1.119 104 S CA 0.736 58.903 58.200 -0.055 0.000 0.976 104 S CB -1.476 61.692 63.200 -0.053 0.000 0.922 104 S HN 0.891 nan 8.310 nan 0.000 0.503 105 G N -1.883 106.876 108.800 -0.069 0.000 2.179 105 G HA2 -0.348 3.613 3.960 0.001 0.000 0.260 105 G HA3 -0.348 3.613 3.960 0.001 0.000 0.260 105 G C 0.704 175.533 174.900 -0.117 0.000 0.977 105 G CA 0.366 45.422 45.100 -0.073 0.000 0.641 105 G HN 0.979 nan 8.290 nan 0.000 0.533 106 V N 1.956 121.765 119.914 -0.176 0.000 2.427 106 V HA -0.119 4.001 4.120 0.001 0.000 0.248 106 V C 2.847 178.712 176.094 -0.381 0.000 1.051 106 V CA 2.776 64.866 62.300 -0.350 0.000 1.048 106 V CB -0.425 31.150 31.823 -0.413 0.000 0.666 106 V HN 0.707 nan 8.190 nan 0.000 0.456 107 D N 0.368 120.653 120.400 -0.191 0.000 2.097 107 D HA -0.167 4.474 4.640 0.001 0.000 0.195 107 D C 2.080 178.379 176.300 -0.002 0.000 0.989 107 D CA 1.846 55.805 54.000 -0.069 0.000 0.827 107 D CB -0.819 39.967 40.800 -0.024 0.000 0.966 107 D HN 0.416 nan 8.370 nan 0.000 0.456 108 S N 0.414 116.103 115.700 -0.018 0.000 2.359 108 S HA -0.140 4.330 4.470 0.001 0.000 0.224 108 S C 1.860 176.486 174.600 0.043 0.000 1.035 108 S CA 1.064 59.275 58.200 0.018 0.000 1.018 108 S CB -0.553 62.646 63.200 -0.002 0.000 0.876 108 S HN 0.281 nan 8.310 nan 0.000 0.448 109 L N 0.734 121.964 121.223 0.011 0.000 2.017 109 L HA -0.066 4.274 4.340 0.001 0.000 0.208 109 L C 2.101 179.087 176.870 0.193 0.000 1.073 109 L CA 1.839 56.718 54.840 0.066 0.000 0.745 109 L CB -0.928 41.142 42.059 0.019 0.000 0.894 109 L HN 0.203 nan 8.230 nan 0.000 0.432 110 Y N -0.243 120.072 120.300 0.025 0.000 2.224 110 Y HA -0.118 4.432 4.550 0.001 0.000 0.289 110 Y C 2.913 178.836 175.900 0.039 0.000 1.146 110 Y CA 1.045 59.161 58.100 0.027 0.000 1.182 110 Y CB -1.258 37.218 38.460 0.027 0.000 0.983 110 Y HN 0.245 nan 8.280 nan 0.000 0.524 111 S N -0.103 115.731 115.700 0.223 0.000 2.419 111 S HA -0.105 4.365 4.470 0.001 0.000 0.233 111 S C 2.008 176.692 174.600 0.139 0.000 1.016 111 S CA 1.150 59.458 58.200 0.181 0.000 0.974 111 S CB -0.245 63.080 63.200 0.209 0.000 0.786 111 S HN 0.356 nan 8.310 nan 0.000 0.492 112 I N -0.758 119.884 120.570 0.120 0.000 2.729 112 I HA 0.056 4.227 4.170 0.001 0.000 0.256 112 I C 2.135 178.292 176.117 0.068 0.000 1.115 112 I CA 0.407 61.758 61.300 0.085 0.000 1.446 112 I CB -0.173 37.870 38.000 0.072 0.000 1.176 112 I HN 0.113 nan 8.210 nan 0.000 0.446 113 V N 0.689 120.651 119.914 0.079 0.000 2.591 113 V HA -0.060 4.061 4.120 0.001 0.000 0.249 113 V C 1.392 177.505 176.094 0.032 0.000 1.053 113 V CA 1.133 63.466 62.300 0.056 0.000 1.068 113 V CB -0.189 31.676 31.823 0.069 0.000 0.689 113 V HN 0.292 nan 8.190 nan 0.000 0.462 117 R N 0.374 120.868 120.500 -0.011 0.000 2.486 117 R HA 0.279 4.619 4.340 0.001 0.000 0.304 117 R C 1.024 177.319 176.300 -0.009 0.000 0.913 117 R CA 2.315 58.409 56.100 -0.009 0.000 1.124 117 R CB -0.803 29.492 30.300 -0.009 0.000 0.891 117 R HN 0.891 nan 8.270 nan 0.000 0.410 118 G N 3.867 112.662 108.800 -0.008 0.000 2.380 118 G HA2 -0.135 3.826 3.960 0.001 0.000 0.197 118 G HA3 -0.135 3.826 3.960 0.001 0.000 0.197 118 G C -0.297 174.597 174.900 -0.010 0.000 1.001 118 G CA -0.135 44.960 45.100 -0.009 0.000 0.668 118 G HN 0.500 nan 8.290 nan 0.000 0.483 119 I N 2.945 123.510 120.570 -0.008 0.000 2.517 119 I HA 0.372 4.542 4.170 0.001 0.000 0.280 119 I C -2.297 173.819 176.117 -0.002 0.000 1.061 119 I CA -2.123 59.172 61.300 -0.008 0.000 1.091 119 I CB 1.228 39.222 38.000 -0.010 0.000 1.205 119 I HN 0.034 nan 8.210 nan 0.000 0.459 120 P HA 0.541 nan 4.420 nan 0.000 0.284 120 P C -0.887 176.420 177.300 0.011 0.000 1.258 120 P CA -0.489 62.614 63.100 0.005 0.000 0.824 120 P CB 2.609 34.312 31.700 0.004 0.000 1.038 121 V N 1.303 121.226 119.914 0.015 0.000 2.525 121 V HA 0.466 4.587 4.120 0.001 0.000 0.299 121 V C 0.622 176.729 176.094 0.020 0.000 1.034 121 V CA -0.662 61.651 62.300 0.022 0.000 0.863 121 V CB 1.857 33.696 31.823 0.027 0.000 0.999 121 V HN 0.842 nan 8.190 nan 0.000 0.423 122 G N 2.865 111.677 108.800 0.020 0.000 2.372 122 G HA2 0.462 4.423 3.960 0.001 0.000 0.286 122 G HA3 0.462 4.423 3.960 0.001 0.000 0.286 122 G C 0.016 174.926 174.900 0.018 0.000 1.153 122 G CA 0.035 45.145 45.100 0.017 0.000 0.985 122 G HN 0.593 nan 8.290 nan 0.000 0.429 123 T N 3.675 118.240 114.554 0.018 0.000 2.867 123 T HA 0.533 4.883 4.350 0.001 0.000 0.282 123 T C 0.173 174.881 174.700 0.013 0.000 1.000 123 T CA -0.551 61.561 62.100 0.020 0.000 1.042 123 T CB 1.543 70.429 68.868 0.030 0.000 0.973 123 T HN 0.106 nan 8.240 nan 0.000 0.465 124 L N 1.348 122.575 121.223 0.007 0.000 2.299 124 L HA 0.747 5.087 4.340 0.001 0.000 0.268 124 L C 0.935 177.802 176.870 -0.005 0.000 1.012 124 L CA -1.127 53.712 54.840 -0.002 0.000 0.816 124 L CB 0.617 42.669 42.059 -0.011 0.000 1.355 124 L HN 0.766 nan 8.230 nan 0.000 0.457 125 A N 0.350 123.161 122.820 -0.014 0.000 2.448 125 A HA 0.249 4.569 4.320 0.001 0.000 0.239 125 A C 0.300 177.865 177.584 -0.031 0.000 1.080 125 A CA -0.203 51.821 52.037 -0.021 0.000 0.779 125 A CB -0.348 18.634 19.000 -0.030 0.000 1.026 125 A HN 0.547 nan 8.150 nan 0.000 0.499 126 I N 1.817 122.366 120.570 -0.034 0.000 2.752 126 I HA 0.315 4.485 4.170 0.001 0.000 0.289 126 I C 1.319 177.395 176.117 -0.069 0.000 1.197 126 I CA 1.743 63.016 61.300 -0.045 0.000 1.432 126 I CB -0.707 37.264 38.000 -0.048 0.000 1.359 126 I HN 1.181 nan 8.210 nan 0.000 0.571 127 G N 5.685 114.439 108.800 -0.076 0.000 2.568 127 G HA2 -0.273 3.688 3.960 0.001 0.000 0.222 127 G HA3 -0.273 3.688 3.960 0.001 0.000 0.222 127 G C 0.549 175.348 174.900 -0.169 0.000 1.321 127 G CA 0.131 45.161 45.100 -0.117 0.000 0.893 127 G HN 0.840 nan 8.290 nan 0.000 0.569 128 K N -0.309 119.911 120.400 -0.299 0.000 2.209 128 K HA 0.234 4.555 4.320 0.001 0.000 0.204 128 K C 2.593 178.977 176.600 -0.360 0.000 1.048 128 K CA 2.303 58.277 56.287 -0.522 0.000 0.940 128 K CB -0.289 31.475 32.500 -1.226 0.000 0.729 128 K HN 1.278 nan 8.250 nan 0.000 0.451 129 A N 1.774 124.451 122.820 -0.240 0.000 1.933 129 A HA -0.017 4.303 4.320 0.001 0.000 0.218 129 A C 2.512 180.049 177.584 -0.079 0.000 1.175 129 A CA 1.611 53.572 52.037 -0.126 0.000 0.628 129 A CB -1.183 17.762 19.000 -0.091 0.000 0.814 129 A HN 0.544 nan 8.150 nan 0.000 0.444 130 G N -0.844 107.908 108.800 -0.080 0.000 2.421 130 G HA2 0.121 4.081 3.960 0.001 0.000 0.217 130 G HA3 0.121 4.081 3.960 0.001 0.000 0.217 130 G C 1.663 176.536 174.900 -0.044 0.000 1.143 130 G CA 1.186 46.256 45.100 -0.050 0.000 0.784 130 G HN 0.728 nan 8.290 nan 0.000 0.541 131 A N 1.324 124.112 122.820 -0.053 0.000 1.873 131 A HA 0.302 4.622 4.320 0.001 0.000 0.215 131 A C 2.807 180.379 177.584 -0.020 0.000 1.186 131 A CA 2.128 54.149 52.037 -0.027 0.000 0.616 131 A CB -0.798 18.199 19.000 -0.005 0.000 0.823 131 A HN 0.698 nan 8.150 nan 0.000 0.442 132 A N 0.150 122.971 122.820 0.001 0.000 1.902 132 A HA -0.198 4.122 4.320 0.001 0.000 0.217 132 A C 1.908 179.455 177.584 -0.062 0.000 1.181 132 A CA 1.925 53.965 52.037 0.006 0.000 0.623 132 A CB -0.616 18.428 19.000 0.073 0.000 0.818 132 A HN 0.521 nan 8.150 nan 0.000 0.443 133 N N 0.181 118.851 118.700 -0.050 0.000 2.270 133 N HA -0.011 4.730 4.740 0.001 0.000 0.181 133 N C 1.771 177.242 175.510 -0.065 0.000 1.016 133 N CA 1.305 54.318 53.050 -0.062 0.000 0.870 133 N CB -0.473 37.993 38.487 -0.035 0.000 0.979 133 N HN 0.460 nan 8.380 nan 0.000 0.431 134 A N 0.690 123.479 122.820 -0.051 0.000 1.930 134 A HA 0.058 4.378 4.320 0.001 0.000 0.217 134 A C 2.302 179.849 177.584 -0.062 0.000 1.175 134 A CA 1.722 53.734 52.037 -0.042 0.000 0.627 134 A CB -0.729 18.256 19.000 -0.026 0.000 0.815 134 A HN 0.285 nan 8.150 nan 0.000 0.443 135 A N -0.216 122.549 122.820 -0.092 0.000 1.902 135 A HA -0.016 4.304 4.320 0.001 0.000 0.217 135 A C 2.156 179.650 177.584 -0.151 0.000 1.181 135 A CA 1.449 53.411 52.037 -0.126 0.000 0.623 135 A CB -0.568 18.334 19.000 -0.165 0.000 0.818 135 A HN 0.464 nan 8.150 nan 0.000 0.443 136 L N -1.151 119.956 121.223 -0.194 0.000 2.056 136 L HA -0.147 4.193 4.340 0.001 0.000 0.207 136 L C 2.533 179.323 176.870 -0.134 0.000 1.078 136 L CA 1.024 55.722 54.840 -0.236 0.000 0.749 136 L CB -0.470 41.409 42.059 -0.299 0.000 0.901 136 L HN 0.448 nan 8.230 nan 0.000 0.433 137 L N 0.147 121.317 121.223 -0.087 0.000 2.056 137 L HA -0.116 4.224 4.340 0.001 0.000 0.207 137 L C 2.634 179.487 176.870 -0.028 0.000 1.078 137 L CA 1.951 56.763 54.840 -0.046 0.000 0.749 137 L CB -0.738 41.304 42.059 -0.028 0.000 0.901 137 L HN 0.141 nan 8.230 nan 0.000 0.433 138 A N -0.422 122.382 122.820 -0.027 0.000 1.908 138 A HA -0.152 4.168 4.320 0.001 0.000 0.218 138 A C 2.449 180.032 177.584 -0.001 0.000 1.181 138 A CA 1.959 53.996 52.037 -0.000 0.000 0.627 138 A CB -1.188 17.814 19.000 0.004 0.000 0.818 138 A HN 0.571 nan 8.150 nan 0.000 0.445 139 A N -0.882 121.916 122.820 -0.037 0.000 1.930 139 A HA -0.186 4.134 4.320 0.001 0.000 0.217 139 A C 2.101 179.672 177.584 -0.020 0.000 1.175 139 A CA 1.564 53.580 52.037 -0.035 0.000 0.627 139 A CB -0.535 18.415 19.000 -0.084 0.000 0.815 139 A HN 0.661 nan 8.150 nan 0.000 0.443 140 Q N -0.570 119.212 119.800 -0.030 0.000 2.124 140 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 140 Q C 1.976 177.984 176.000 0.013 0.000 0.977 140 Q CA 1.457 57.252 55.803 -0.013 0.000 0.850 140 Q CB -0.320 28.406 28.738 -0.020 0.000 0.901 140 Q HN 0.752 nan 8.270 nan 0.000 0.429 141 I N 0.501 121.086 120.570 0.026 0.000 2.179 141 I HA -0.295 3.875 4.170 0.001 0.000 0.242 141 I C 2.142 178.315 176.117 0.094 0.000 1.088 141 I CA 1.078 62.413 61.300 0.059 0.000 1.357 141 I CB -0.224 37.814 38.000 0.063 0.000 1.051 141 I HN 0.205 nan 8.210 nan 0.000 0.409 142 L N 0.515 121.788 121.223 0.083 0.000 2.079 142 L HA -0.205 4.135 4.340 0.001 0.000 0.210 142 L C 2.718 179.643 176.870 0.091 0.000 1.081 142 L CA 1.277 56.177 54.840 0.099 0.000 0.752 142 L CB -0.756 41.332 42.059 0.049 0.000 0.896 142 L HN 0.260 nan 8.230 nan 0.000 0.433 143 A N -0.077 122.772 122.820 0.049 0.000 2.121 143 A HA -0.087 4.233 4.320 0.001 0.000 0.218 143 A C 2.197 179.782 177.584 0.001 0.000 1.154 143 A CA 0.823 52.876 52.037 0.026 0.000 0.679 143 A CB -0.566 18.440 19.000 0.011 0.000 0.795 143 A HN 0.390 nan 8.150 nan 0.000 0.458 144 L N -1.281 119.944 121.223 0.002 0.000 2.187 144 L HA -0.159 4.181 4.340 0.001 0.000 0.213 144 L C 1.273 177.926 176.870 -0.361 0.000 1.100 144 L CA 0.952 55.716 54.840 -0.127 0.000 0.765 144 L CB -0.381 41.650 42.059 -0.047 0.000 0.904 144 L HN 0.514 nan 8.230 nan 0.000 0.437 145 H N -1.832 117.260 119.070 0.037 0.000 2.637 145 H HA 0.257 4.814 4.556 0.000 0.000 0.245 145 H C -0.706 174.640 175.328 0.030 0.000 1.190 145 H CA -0.037 56.033 56.048 0.038 0.000 0.934 145 H CB 0.735 30.529 29.762 0.055 0.000 1.950 145 H HN 0.070 nan 8.280 nan 0.000 0.614 146 D N 0.712 121.156 120.400 0.073 0.000 2.411 146 D HA 0.007 4.647 4.640 0.001 0.000 0.239 146 D C 1.011 177.327 176.300 0.026 0.000 1.307 146 D CA -0.176 53.855 54.000 0.052 0.000 0.930 146 D CB 1.060 41.890 40.800 0.050 0.000 1.395 146 D HN 0.050 nan 8.370 nan 0.000 0.536 147 T N 1.741 116.306 114.554 0.019 0.000 2.867 147 T HA -0.094 4.256 4.350 0.001 0.000 0.268 147 T C 1.341 176.052 174.700 0.018 0.000 1.057 147 T CA 1.620 63.727 62.100 0.012 0.000 1.136 147 T CB 0.260 69.133 68.868 0.009 0.000 0.874 147 T HN 0.376 nan 8.240 nan 0.000 0.466 148 E N 0.149 120.361 120.200 0.020 0.000 2.072 148 E HA -0.043 4.307 4.350 0.001 0.000 0.190 148 E C 2.076 178.691 176.600 0.026 0.000 0.982 148 E CA 0.886 57.299 56.400 0.021 0.000 0.803 148 E CB -0.203 29.507 29.700 0.017 0.000 0.755 148 E HN 0.304 nan 8.360 nan 0.000 0.453 149 L N 1.120 122.358 121.223 0.025 0.000 2.046 149 L HA -0.120 4.221 4.340 0.001 0.000 0.208 149 L C 2.185 179.073 176.870 0.031 0.000 1.077 149 L CA 1.932 56.788 54.840 0.027 0.000 0.747 149 L CB -0.656 41.416 42.059 0.022 0.000 0.896 149 L HN 0.040 nan 8.230 nan 0.000 0.432 150 A N -0.500 122.336 122.820 0.026 0.000 1.908 150 A HA -0.122 4.198 4.320 0.001 0.000 0.218 150 A C 2.352 179.964 177.584 0.047 0.000 1.181 150 A CA 1.681 53.734 52.037 0.027 0.000 0.627 150 A CB -1.590 17.419 19.000 0.015 0.000 0.818 150 A HN 0.536 nan 8.150 nan 0.000 0.445 151 G N -0.746 108.082 108.800 0.047 0.000 2.418 151 G HA2 -0.209 3.752 3.960 0.001 0.000 0.217 151 G HA3 -0.209 3.752 3.960 0.001 0.000 0.217 151 G C 1.753 176.713 174.900 0.100 0.000 1.158 151 G CA 0.807 45.946 45.100 0.064 0.000 0.771 151 G HN 0.571 nan 8.290 nan 0.000 0.545 152 R N -0.324 120.228 120.500 0.086 0.000 2.092 152 R HA 0.114 4.454 4.340 0.001 0.000 0.231 152 R C 2.579 178.995 176.300 0.194 0.000 1.119 152 R CA 0.631 56.806 56.100 0.125 0.000 0.970 152 R CB -0.421 29.930 30.300 0.084 0.000 0.864 152 R HN 0.326 nan 8.270 nan 0.000 0.440 153 L N 0.190 121.489 121.223 0.125 0.000 2.056 153 L HA -0.142 4.199 4.340 0.001 0.000 0.207 153 L C 2.666 179.648 176.870 0.187 0.000 1.078 153 L CA 1.198 56.112 54.840 0.123 0.000 0.749 153 L CB -0.490 41.590 42.059 0.034 0.000 0.901 153 L HN 0.221 nan 8.230 nan 0.000 0.433 154 A N -0.694 122.216 122.820 0.149 0.000 1.902 154 A HA -0.304 4.016 4.320 0.001 0.000 0.217 154 A C 2.095 179.780 177.584 0.169 0.000 1.181 154 A CA 1.963 54.081 52.037 0.135 0.000 0.623 154 A CB -0.844 18.215 19.000 0.098 0.000 0.818 154 A HN 0.547 nan 8.150 nan 0.000 0.443 155 H N -2.637 116.501 119.070 0.114 0.000 2.353 155 H HA -0.199 4.358 4.556 0.000 0.000 0.300 155 H C 1.817 177.226 175.328 0.136 0.000 1.090 155 H CA 2.177 58.285 56.048 0.101 0.000 1.327 155 H CB -0.355 29.459 29.762 0.088 0.000 1.383 155 H HN 0.667 nan 8.280 nan 0.000 0.508 156 W N 1.511 122.870 121.300 0.098 0.000 2.335 156 W HA -0.212 4.449 4.660 0.000 0.000 0.311 156 W C 2.877 179.378 176.519 -0.031 0.000 1.213 156 W CA 2.187 59.556 57.345 0.040 0.000 1.274 156 W CB -0.100 29.402 29.460 0.070 0.000 1.148 156 W HN 0.146 nan 8.180 nan 0.000 0.498 157 R N 0.045 120.759 120.500 0.358 0.000 2.075 157 R HA -0.234 4.107 4.340 0.001 0.000 0.232 157 R C 2.242 178.554 176.300 0.020 0.000 1.126 157 R CA 1.967 58.202 56.100 0.225 0.000 0.963 157 R CB -0.609 29.811 30.300 0.200 0.000 0.858 157 R HN 0.140 nan 8.270 nan 0.000 0.435 158 Q N 0.113 119.895 119.800 -0.030 0.000 2.124 158 Q HA -0.062 4.278 4.340 0.001 0.000 0.202 158 Q C 1.859 177.755 176.000 -0.174 0.000 0.977 158 Q CA 2.248 57.995 55.803 -0.092 0.000 0.850 158 Q CB -0.067 28.611 28.738 -0.101 0.000 0.901 158 Q HN 0.275 nan 8.270 nan 0.000 0.429 159 S N 0.001 115.530 115.700 -0.285 0.000 2.383 159 S HA -0.186 4.285 4.470 0.001 0.000 0.227 159 S C 1.720 176.155 174.600 -0.275 0.000 1.026 159 S CA 1.184 59.192 58.200 -0.320 0.000 0.981 159 S CB -0.285 62.661 63.200 -0.423 0.000 0.818 159 S HN 0.603 nan 8.310 nan 0.000 0.472 160 Q N 0.906 120.519 119.800 -0.312 0.000 2.084 160 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 160 Q C 1.807 177.725 176.000 -0.137 0.000 0.978 160 Q CA 1.758 57.401 55.803 -0.268 0.000 0.844 160 Q CB -0.397 28.178 28.738 -0.271 0.000 0.898 160 Q HN 0.416 nan 8.270 nan 0.000 0.426 161 T N 1.336 115.832 114.554 -0.096 0.000 2.708 161 T HA -0.131 4.219 4.350 0.001 0.000 0.266 161 T C 1.119 175.779 174.700 -0.067 0.000 1.037 161 T CA 1.429 63.494 62.100 -0.059 0.000 1.146 161 T CB -0.346 68.500 68.868 -0.038 0.000 0.865 161 T HN 0.379 nan 8.240 nan 0.000 0.435 162 D N 1.035 121.383 120.400 -0.086 0.000 2.178 162 D HA -0.064 4.576 4.640 0.001 0.000 0.202 162 D C 1.868 178.124 176.300 -0.074 0.000 0.974 162 D CA 0.793 54.748 54.000 -0.076 0.000 0.841 162 D CB -0.360 40.387 40.800 -0.088 0.000 0.953 162 D HN 0.286 nan 8.370 nan 0.000 0.478 163 D N -0.267 120.077 120.400 -0.094 0.000 2.178 163 D HA -0.078 4.562 4.640 0.001 0.000 0.202 163 D C 2.209 178.472 176.300 -0.062 0.000 0.974 163 D CA 0.332 54.282 54.000 -0.084 0.000 0.841 163 D CB 0.019 40.754 40.800 -0.109 0.000 0.953 163 D HN 0.082 nan 8.370 nan 0.000 0.478 164 V N 0.764 120.644 119.914 -0.057 0.000 2.323 164 V HA -0.146 3.974 4.120 0.001 0.000 0.244 164 V C 2.560 178.634 176.094 -0.033 0.000 1.041 164 V CA 0.934 63.210 62.300 -0.040 0.000 1.025 164 V CB -0.394 31.409 31.823 -0.034 0.000 0.656 164 V HN 0.188 nan 8.190 nan 0.000 0.451 165 L N -0.041 121.161 121.223 -0.034 0.000 2.191 165 L HA -0.152 4.188 4.340 0.001 0.000 0.212 165 L C 2.008 178.863 176.870 -0.026 0.000 1.103 165 L CA 1.232 56.056 54.840 -0.027 0.000 0.769 165 L CB -0.613 41.430 42.059 -0.027 0.000 0.908 165 L HN 0.343 nan 8.230 nan 0.000 0.438 166 D N -0.012 120.369 120.400 -0.031 0.000 2.347 166 D HA -0.047 4.593 4.640 0.001 0.000 0.215 166 D C 0.208 176.493 176.300 -0.025 0.000 0.976 166 D CA 0.732 54.715 54.000 -0.028 0.000 0.884 166 D CB -0.084 40.696 40.800 -0.033 0.000 0.915 166 D HN 0.377 nan 8.370 nan 0.000 0.526 167 N N 0.397 119.082 118.700 -0.025 0.000 2.723 167 N HA 0.125 4.865 4.740 0.001 0.000 0.290 167 N C -1.932 173.567 175.510 -0.019 0.000 1.882 167 N CA -0.702 52.335 53.050 -0.022 0.000 0.851 167 N CB 1.813 40.286 38.487 -0.024 0.000 1.234 167 N HN -0.036 nan 8.380 nan 0.000 0.491 168 P HA -0.069 nan 4.420 nan 0.000 0.222 168 P C -0.333 176.960 177.300 -0.012 0.000 1.153 168 P CA 1.078 64.169 63.100 -0.014 0.000 0.798 168 P CB 0.378 32.071 31.700 -0.012 0.000 0.796 169 D N 1.048 121.441 120.400 -0.011 0.000 2.373 169 D HA 0.122 4.762 4.640 0.001 0.000 0.227 169 D C -1.499 174.795 176.300 -0.010 0.000 1.091 169 D CA -2.468 51.526 54.000 -0.010 0.000 0.840 169 D CB 1.431 42.226 40.800 -0.009 0.000 1.060 169 D HN 0.016 nan 8.370 nan 0.000 0.502 170 P HA -0.004 nan 4.420 nan 0.000 0.233 170 P C 0.790 178.085 177.300 -0.009 0.000 1.167 170 P CA 0.285 63.379 63.100 -0.010 0.000 0.770 170 P CB 0.457 32.151 31.700 -0.009 0.000 0.837 171 R N -0.393 120.103 120.500 -0.008 0.000 2.276 171 R HA 0.078 4.418 4.340 0.001 0.000 0.203 171 R C 0.555 176.850 176.300 -0.007 0.000 1.017 171 R CA 0.481 56.577 56.100 -0.007 0.000 1.010 171 R CB 0.018 30.314 30.300 -0.006 0.000 0.900 171 R HN 0.255 nan 8.270 nan 0.000 0.469 172 E N 1.244 121.439 120.200 -0.008 0.000 2.191 172 E HA 0.092 4.442 4.350 0.001 0.000 0.274 172 E C -0.680 175.914 176.600 -0.010 0.000 0.948 172 E CA -0.402 55.993 56.400 -0.009 0.000 0.802 172 E CB 1.577 31.271 29.700 -0.009 0.000 1.137 172 E HN 0.068 nan 8.360 nan 0.000 0.397 173 E N 1.390 121.585 120.200 -0.010 0.000 2.373 173 E HA 0.353 4.704 4.350 0.001 0.000 0.267 173 E C -0.857 175.735 176.600 -0.012 0.000 1.032 173 E CA -0.188 56.206 56.400 -0.011 0.000 0.889 173 E CB 1.069 30.764 29.700 -0.009 0.000 0.984 173 E HN 0.531 nan 8.360 nan 0.000 0.425 174 A N 0.000 122.811 122.820 -0.015 0.000 2.254 174 A HA 0.000 4.320 4.320 0.001 0.000 0.244 174 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 174 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486