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 2b9a_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAXX XXXXRYTIAA DATA SEQUENCE LLSPYSYSTT AVVT 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.009 174.990 0.031 0.000 1.270 10 C CA 0.000 59.037 59.018 0.032 0.000 1.963 10 C CB 0.000 27.779 27.740 0.065 0.000 2.134 11 P HA 0.129 nan 4.420 nan 0.000 0.224 11 P C -0.183 177.062 177.300 -0.091 0.000 1.157 11 P CA 0.516 63.637 63.100 0.036 0.000 0.799 11 P CB 0.412 32.158 31.700 0.076 0.000 0.809 12 L N -0.527 120.551 121.223 -0.243 0.000 2.439 12 L HA 0.583 4.923 4.340 -0.000 0.000 0.270 12 L C -1.130 175.638 176.870 -0.171 0.000 0.972 12 L CA -0.680 53.984 54.840 -0.294 0.000 0.836 12 L CB 1.885 43.548 42.059 -0.661 0.000 1.255 12 L HN -0.215 nan 8.230 nan 0.000 0.404 13 M N 5.057 124.576 119.600 -0.135 0.000 2.464 13 M HA 0.629 5.109 4.480 -0.000 0.000 0.308 13 M C -1.788 174.399 176.300 -0.188 0.000 1.127 13 M CA -0.641 54.541 55.300 -0.197 0.000 0.913 13 M CB 2.220 34.703 32.600 -0.195 0.000 1.689 13 M HN 0.395 nan 8.290 nan 0.000 0.445 14 V N 3.819 123.598 119.914 -0.225 0.000 2.628 14 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 14 V C -0.672 175.304 176.094 -0.197 0.000 1.045 14 V CA -0.769 61.427 62.300 -0.174 0.000 0.905 14 V CB 2.125 33.862 31.823 -0.143 0.000 0.997 14 V HN 0.852 nan 8.190 nan 0.000 0.436 15 K N 2.855 123.166 120.400 -0.148 0.000 2.427 15 K HA 0.807 5.127 4.320 -0.000 0.000 0.252 15 K C -1.913 174.617 176.600 -0.117 0.000 0.931 15 K CA -0.462 55.745 56.287 -0.134 0.000 0.793 15 K CB 2.213 34.651 32.500 -0.104 0.000 1.211 15 K HN 0.461 nan 8.250 nan 0.000 0.426 16 V N 5.390 125.224 119.914 -0.133 0.000 2.577 16 V HA 0.496 4.616 4.120 -0.000 0.000 0.303 16 V C -0.729 175.274 176.094 -0.152 0.000 1.042 16 V CA -0.846 61.359 62.300 -0.158 0.000 0.872 16 V CB 1.472 33.155 31.823 -0.234 0.000 0.998 16 V HN 0.701 nan 8.190 nan 0.000 0.423 17 L N 2.994 124.150 121.223 -0.112 0.000 2.341 17 L HA 0.678 5.018 4.340 -0.000 0.000 0.267 17 L C -0.899 175.942 176.870 -0.049 0.000 1.009 17 L CA -0.618 54.181 54.840 -0.069 0.000 0.819 17 L CB 2.366 44.417 42.059 -0.014 0.000 1.323 17 L HN 0.590 nan 8.230 nan 0.000 0.425 18 D N 0.895 121.298 120.400 0.005 0.000 2.349 18 D HA 0.390 5.030 4.640 -0.000 0.000 0.232 18 D C 0.295 176.711 176.300 0.194 0.000 1.071 18 D CA -0.374 53.699 54.000 0.122 0.000 0.832 18 D CB 2.271 43.157 40.800 0.143 0.000 1.086 18 D HN 0.589 nan 8.370 nan 0.000 0.504 19 A N 3.271 126.249 122.820 0.264 0.000 2.169 19 A HA 0.064 4.384 4.320 -0.000 0.000 0.212 19 A C 1.821 179.523 177.584 0.197 0.000 1.153 19 A CA 0.485 52.641 52.037 0.198 0.000 0.756 19 A CB 0.141 19.254 19.000 0.188 0.000 0.813 19 A HN 0.473 nan 8.150 nan 0.000 0.471 20 V N -0.447 119.640 119.914 0.289 0.000 2.374 20 V HA -0.084 4.036 4.120 -0.000 0.000 0.241 20 V C 2.380 178.586 176.094 0.187 0.000 1.034 20 V CA 1.762 64.200 62.300 0.230 0.000 1.037 20 V CB -0.554 31.442 31.823 0.287 0.000 0.682 20 V HN 0.493 nan 8.190 nan 0.000 0.463 21 R N 0.282 120.912 120.500 0.217 0.000 2.276 21 R HA 0.267 4.607 4.340 -0.000 0.000 0.196 21 R C 1.352 177.718 176.300 0.111 0.000 0.961 21 R CA 0.647 56.837 56.100 0.151 0.000 1.024 21 R CB 0.029 30.422 30.300 0.155 0.000 0.940 21 R HN 0.552 nan 8.270 nan 0.000 0.480 22 G N 1.735 110.604 108.800 0.113 0.000 2.324 22 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 22 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 22 G C -0.269 174.668 174.900 0.062 0.000 1.079 22 G CA 0.480 45.627 45.100 0.079 0.000 1.026 22 G HN 0.422 nan 8.290 nan 0.000 0.506 23 S N -1.494 114.245 115.700 0.065 0.000 2.579 23 S HA 0.862 5.332 4.470 -0.000 0.000 0.272 23 S C -3.011 171.603 174.600 0.023 0.000 1.141 23 S CA -1.611 56.617 58.200 0.047 0.000 0.843 23 S CB 3.026 66.263 63.200 0.062 0.000 1.122 23 S HN 0.105 nan 8.310 nan 0.000 0.468 24 P HA 0.315 nan 4.420 nan 0.000 0.267 24 P C -0.912 176.354 177.300 -0.056 0.000 1.200 24 P CA -0.071 63.009 63.100 -0.034 0.000 0.772 24 P CB 0.213 31.897 31.700 -0.027 0.000 0.855 25 A N 3.954 126.674 122.820 -0.168 0.000 2.316 25 A HA 0.423 4.743 4.320 -0.000 0.000 0.311 25 A C 0.034 177.479 177.584 -0.232 0.000 1.339 25 A CA -0.415 51.409 52.037 -0.355 0.000 0.960 25 A CB -0.854 17.654 19.000 -0.820 0.000 1.152 25 A HN 0.440 nan 8.150 nan 0.000 0.547 26 I N 1.479 122.029 120.570 -0.033 0.000 2.566 26 I HA 0.224 4.394 4.170 -0.000 0.000 0.303 26 I C 0.659 176.785 176.117 0.016 0.000 0.983 26 I CA -0.364 60.929 61.300 -0.011 0.000 1.235 26 I CB 0.938 38.949 38.000 0.018 0.000 1.386 26 I HN 0.880 nan 8.210 nan 0.000 0.494 27 N N 1.156 119.845 118.700 -0.018 0.000 2.725 27 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 27 N C -0.824 174.678 175.510 -0.014 0.000 1.103 27 N CA -0.093 52.950 53.050 -0.012 0.000 0.707 27 N CB -0.968 37.526 38.487 0.012 0.000 1.043 27 N HN 0.199 nan 8.380 nan 0.000 0.553 28 V N 0.723 120.596 119.914 -0.068 0.000 2.498 28 V HA 0.551 4.671 4.120 -0.000 0.000 0.279 28 V C 0.895 176.933 176.094 -0.093 0.000 1.048 28 V CA -0.407 61.837 62.300 -0.093 0.000 0.967 28 V CB 1.391 33.075 31.823 -0.233 0.000 0.988 28 V HN 0.319 nan 8.190 nan 0.000 0.473 29 A N 5.390 128.175 122.820 -0.058 0.000 2.401 29 A HA 0.629 4.949 4.320 -0.000 0.000 0.259 29 A C -0.400 177.118 177.584 -0.110 0.000 1.103 29 A CA -0.201 51.782 52.037 -0.090 0.000 0.789 29 A CB 0.427 19.424 19.000 -0.006 0.000 1.035 29 A HN 0.733 nan 8.150 nan 0.000 0.491 30 V N 3.725 123.498 119.914 -0.234 0.000 2.577 30 V HA 0.399 4.519 4.120 -0.000 0.000 0.303 30 V C -0.957 174.909 176.094 -0.380 0.000 1.042 30 V CA -0.509 61.672 62.300 -0.198 0.000 0.872 30 V CB 1.574 33.295 31.823 -0.170 0.000 0.998 30 V HN 1.011 nan 8.190 nan 0.000 0.423 31 H N 1.858 120.846 119.070 -0.136 0.000 2.538 31 H HA 0.764 5.320 4.556 0.000 0.000 0.353 31 H C -0.707 174.394 175.328 -0.378 0.000 1.109 31 H CA -0.598 55.282 56.048 -0.280 0.000 1.192 31 H CB 2.188 31.790 29.762 -0.268 0.000 1.555 31 H HN 0.471 nan 8.280 nan 0.000 0.518 32 V N 3.964 123.662 119.914 -0.361 0.000 2.513 32 V HA 0.413 4.533 4.120 -0.000 0.000 0.299 32 V C -0.785 175.027 176.094 -0.470 0.000 1.035 32 V CA -0.729 61.446 62.300 -0.208 0.000 0.889 32 V CB 0.817 32.721 31.823 0.135 0.000 0.988 32 V HN 0.540 nan 8.190 nan 0.000 0.440 33 F N 2.595 122.641 119.950 0.159 0.000 2.532 33 F HA 0.694 5.221 4.527 0.000 0.000 0.321 33 F C 0.173 176.111 175.800 0.231 0.000 1.089 33 F CA -0.752 57.374 58.000 0.210 0.000 0.926 33 F CB 1.869 40.929 39.000 0.101 0.000 1.168 33 F HN 0.327 nan 8.300 nan 0.000 0.459 34 R N 1.909 122.628 120.500 0.366 0.000 2.532 34 R HA 0.392 4.732 4.340 -0.000 0.000 0.295 34 R C -0.696 175.649 176.300 0.076 0.000 0.968 34 R CA -0.895 55.185 56.100 -0.034 0.000 0.916 34 R CB 1.277 31.406 30.300 -0.285 0.000 1.124 34 R HN 0.686 nan 8.270 nan 0.000 0.463 35 K N 2.287 122.567 120.400 -0.201 0.000 2.379 35 K HA 0.186 4.506 4.320 -0.000 0.000 0.284 35 K C -0.621 175.783 176.600 -0.328 0.000 1.044 35 K CA -0.063 55.913 56.287 -0.518 0.000 0.974 35 K CB 0.973 33.034 32.500 -0.731 0.000 0.962 35 K HN 0.651 nan 8.250 nan 0.000 0.474 36 A N 3.155 125.810 122.820 -0.275 0.000 2.257 36 A HA 0.468 4.788 4.320 -0.000 0.000 0.289 36 A C 1.099 178.569 177.584 -0.190 0.000 1.095 36 A CA 0.227 52.160 52.037 -0.174 0.000 0.836 36 A CB 0.777 19.717 19.000 -0.100 0.000 1.111 36 A HN 0.906 nan 8.150 nan 0.000 0.497 37 A N 0.300 123.041 122.820 -0.132 0.000 1.940 37 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 37 A C 1.245 178.758 177.584 -0.120 0.000 1.176 37 A CA 2.178 54.144 52.037 -0.117 0.000 0.631 37 A CB -0.797 18.155 19.000 -0.081 0.000 0.814 37 A HN 0.903 nan 8.150 nan 0.000 0.446 38 D N -2.005 118.326 120.400 -0.115 0.000 2.323 38 D HA 0.089 4.729 4.640 -0.000 0.000 0.239 38 D C 0.020 176.229 176.300 -0.151 0.000 1.129 38 D CA 0.500 54.434 54.000 -0.110 0.000 0.865 38 D CB -0.273 40.478 40.800 -0.082 0.000 0.913 38 D HN 0.307 nan 8.370 nan 0.000 0.517 39 D N -1.263 119.009 120.400 -0.215 0.000 3.077 39 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 39 D C -0.568 175.490 176.300 -0.403 0.000 1.125 39 D CA 1.042 54.857 54.000 -0.309 0.000 0.970 39 D CB -1.436 39.227 40.800 -0.228 0.000 1.110 39 D HN 0.321 nan 8.370 nan 0.000 0.419 40 T N -0.624 113.739 114.554 -0.318 0.000 2.902 40 T HA 0.427 4.777 4.350 -0.000 0.000 0.280 40 T C 0.271 174.764 174.700 -0.345 0.000 0.992 40 T CA -0.324 61.605 62.100 -0.285 0.000 1.015 40 T CB 0.856 69.657 68.868 -0.112 0.000 1.044 40 T HN 0.046 nan 8.240 nan 0.000 0.520 41 W N 2.466 123.722 121.300 -0.075 0.000 2.332 41 W HA 0.378 5.038 4.660 -0.000 0.000 0.306 41 W C 0.562 177.110 176.519 0.049 0.000 1.149 41 W CA -0.768 56.546 57.345 -0.052 0.000 1.271 41 W CB 0.436 29.768 29.460 -0.213 0.000 1.243 41 W HN 0.654 nan 8.180 nan 0.000 0.459 42 E N 3.864 124.290 120.200 0.377 0.000 2.191 42 E HA 0.513 4.863 4.350 -0.000 0.000 0.274 42 E C -2.584 174.307 176.600 0.486 0.000 0.948 42 E CA -2.659 53.946 56.400 0.343 0.000 0.802 42 E CB 1.420 31.236 29.700 0.192 0.000 1.137 42 E HN 0.034 nan 8.360 nan 0.000 0.397 43 P HA -0.061 nan 4.420 nan 0.000 0.264 43 P C -1.149 176.279 177.300 0.213 0.000 1.183 43 P CA 0.172 63.427 63.100 0.259 0.000 0.763 43 P CB 0.227 32.032 31.700 0.175 0.000 0.807 44 F N 2.939 122.859 119.950 -0.051 0.000 2.581 44 F HA 0.600 5.127 4.527 -0.000 0.000 0.278 44 F C -0.024 175.757 175.800 -0.032 0.000 1.000 44 F CA 0.582 58.595 58.000 0.022 0.000 1.230 44 F CB 0.482 39.565 39.000 0.139 0.000 1.008 44 F HN 0.407 nan 8.300 nan 0.000 0.695 45 A N -0.163 122.591 122.820 -0.111 0.000 2.569 45 A HA 0.609 4.929 4.320 -0.000 0.000 0.292 45 A C -1.097 176.382 177.584 -0.175 0.000 1.032 45 A CA 0.047 51.958 52.037 -0.210 0.000 0.669 45 A CB 0.365 19.208 19.000 -0.262 0.000 1.290 45 A HN 0.653 nan 8.150 nan 0.000 0.422 46 S N -0.490 115.090 115.700 -0.201 0.000 2.615 46 S HA 0.995 5.465 4.470 -0.000 0.000 0.269 46 S C -0.184 174.268 174.600 -0.247 0.000 1.161 46 S CA 0.135 58.162 58.200 -0.288 0.000 0.817 46 S CB 1.090 64.043 63.200 -0.411 0.000 1.131 46 S HN 2.775 nan 8.310 nan 0.000 0.467 47 G N 0.261 108.888 108.800 -0.288 0.000 2.340 47 G HA2 0.519 4.479 3.960 -0.000 0.000 0.299 47 G HA3 0.519 4.479 3.960 -0.000 0.000 0.299 47 G C -2.353 172.431 174.900 -0.194 0.000 1.291 47 G CA -0.890 44.092 45.100 -0.197 0.000 0.841 47 G HN 0.690 nan 8.290 nan 0.000 0.500 48 K N 0.350 120.669 120.400 -0.134 0.000 2.318 48 K HA 0.615 4.935 4.320 -0.000 0.000 0.249 48 K C 0.055 176.594 176.600 -0.101 0.000 0.942 48 K CA -0.590 55.630 56.287 -0.113 0.000 0.808 48 K CB 2.051 34.504 32.500 -0.078 0.000 1.189 48 K HN 0.820 nan 8.250 nan 0.000 0.428 49 T N -1.054 113.436 114.554 -0.106 0.000 2.918 49 T HA 0.091 4.441 4.350 -0.000 0.000 0.302 49 T C 0.895 175.554 174.700 -0.067 0.000 1.045 49 T CA -0.648 61.390 62.100 -0.103 0.000 1.114 49 T CB 0.891 69.680 68.868 -0.132 0.000 0.965 49 T HN 0.589 nan 8.240 nan 0.000 0.540 50 S N 1.631 117.302 115.700 -0.050 0.000 2.625 50 S HA 0.186 4.656 4.470 -0.000 0.000 0.262 50 S C 1.137 175.724 174.600 -0.022 0.000 1.223 50 S CA -0.778 57.408 58.200 -0.023 0.000 0.993 50 S CB 0.234 63.436 63.200 0.003 0.000 1.051 50 S HN 0.756 nan 8.310 nan 0.000 0.562 51 E N 0.637 120.831 120.200 -0.010 0.000 2.268 51 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 51 E C 1.778 178.374 176.600 -0.007 0.000 0.995 51 E CA 1.237 57.633 56.400 -0.006 0.000 0.836 51 E CB -0.260 29.439 29.700 -0.002 0.000 0.763 51 E HN 0.761 nan 8.360 nan 0.000 0.491 52 S N -1.077 114.620 115.700 -0.005 0.000 2.577 52 S HA 0.275 4.745 4.470 -0.000 0.000 0.219 52 S C 1.424 176.009 174.600 -0.026 0.000 0.962 52 S CA 0.350 58.547 58.200 -0.005 0.000 0.921 52 S CB 0.577 63.785 63.200 0.014 0.000 0.789 52 S HN 0.253 nan 8.310 nan 0.000 0.497 53 G N 0.482 109.254 108.800 -0.047 0.000 2.143 53 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.249 53 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.249 53 G C -0.300 174.536 174.900 -0.106 0.000 0.981 53 G CA 0.167 45.215 45.100 -0.088 0.000 0.665 53 G HN 0.606 nan 8.290 nan 0.000 0.528 54 E N -0.958 119.188 120.200 -0.089 0.000 2.202 54 E HA 0.715 5.065 4.350 -0.000 0.000 0.272 54 E C -0.775 175.719 176.600 -0.177 0.000 0.951 54 E CA -1.017 55.289 56.400 -0.157 0.000 0.813 54 E CB 2.067 31.709 29.700 -0.097 0.000 1.151 54 E HN 0.198 nan 8.360 nan 0.000 0.398 55 L N 2.950 123.995 121.223 -0.298 0.000 2.406 55 L HA 0.386 4.726 4.340 -0.000 0.000 0.270 55 L C -1.561 175.102 176.870 -0.345 0.000 0.982 55 L CA -0.201 54.505 54.840 -0.224 0.000 0.843 55 L CB 0.718 42.670 42.059 -0.178 0.000 1.225 55 L HN 0.597 nan 8.230 nan 0.000 0.412 56 H N 2.482 121.508 119.070 -0.074 0.000 2.713 56 H HA 0.768 5.324 4.556 -0.000 0.000 0.340 56 H C 0.937 176.218 175.328 -0.079 0.000 1.271 56 H CA -0.101 55.904 56.048 -0.072 0.000 1.306 56 H CB 1.520 31.247 29.762 -0.058 0.000 1.839 56 H HN 0.727 nan 8.280 nan 0.000 0.627 57 G N -0.252 108.587 108.800 0.064 0.000 2.162 57 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 57 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 57 G C 1.020 175.884 174.900 -0.059 0.000 0.976 57 G CA 0.657 45.752 45.100 -0.007 0.000 0.655 57 G HN 0.500 nan 8.290 nan 0.000 0.533 58 L N -0.749 120.427 121.223 -0.078 0.000 2.042 58 L HA 0.097 4.437 4.340 -0.000 0.000 0.210 58 L C 1.762 178.544 176.870 -0.147 0.000 1.076 58 L CA 2.183 56.956 54.840 -0.112 0.000 0.749 58 L CB -0.225 41.778 42.059 -0.095 0.000 0.893 58 L HN 0.486 nan 8.230 nan 0.000 0.432 59 T N -2.404 112.088 114.554 -0.103 0.000 2.787 59 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 59 T C -0.692 173.997 174.700 -0.018 0.000 1.221 59 T CA -0.287 61.769 62.100 -0.074 0.000 1.006 59 T CB 1.666 70.605 68.868 0.117 0.000 1.328 59 T HN 0.193 nan 8.240 nan 0.000 0.509 60 T N -0.535 114.043 114.554 0.041 0.000 2.949 60 T HA 0.540 4.890 4.350 -0.000 0.000 0.287 60 T C 0.983 175.772 174.700 0.148 0.000 1.034 60 T CA -0.699 61.441 62.100 0.066 0.000 1.018 60 T CB 1.488 70.384 68.868 0.047 0.000 1.135 60 T HN 0.650 nan 8.240 nan 0.000 0.532 61 E N 0.512 120.793 120.200 0.136 0.000 2.077 61 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 61 E C 2.607 179.313 176.600 0.176 0.000 0.989 61 E CA 1.497 58.005 56.400 0.179 0.000 0.800 61 E CB -0.472 29.306 29.700 0.129 0.000 0.746 61 E HN 0.900 nan 8.360 nan 0.000 0.452 62 E N 1.191 121.469 120.200 0.128 0.000 2.086 62 E HA -0.306 4.044 4.350 -0.000 0.000 0.200 62 E C 1.993 178.684 176.600 0.152 0.000 1.012 62 E CA 2.137 58.605 56.400 0.113 0.000 0.812 62 E CB -1.292 28.455 29.700 0.078 0.000 0.743 62 E HN 0.558 nan 8.360 nan 0.000 0.453 63 E N -1.039 119.279 120.200 0.198 0.000 2.299 63 E HA 0.259 4.609 4.350 -0.000 0.000 0.193 63 E C 1.070 177.938 176.600 0.448 0.000 0.998 63 E CA 0.387 56.953 56.400 0.277 0.000 0.851 63 E CB -0.208 29.627 29.700 0.225 0.000 0.795 63 E HN 0.570 nan 8.360 nan 0.000 0.492 64 F N 2.096 122.185 119.950 0.231 0.000 2.605 64 F HA 0.364 4.891 4.527 -0.000 0.000 0.352 64 F C 0.512 176.369 175.800 0.096 0.000 1.236 64 F CA -1.753 56.343 58.000 0.160 0.000 1.267 64 F CB -0.161 38.872 39.000 0.054 0.000 1.632 64 F HN 0.074 nan 8.300 nan 0.000 0.639 65 V N 0.785 120.694 119.914 -0.007 0.000 3.403 65 V HA 0.430 4.550 4.120 -0.000 0.000 0.305 65 V C 0.412 176.393 176.094 -0.188 0.000 1.060 65 V CA -1.118 61.136 62.300 -0.077 0.000 1.053 65 V CB 0.602 32.429 31.823 0.006 0.000 1.198 65 V HN 0.438 nan 8.190 nan 0.000 0.447 66 E N 0.477 120.601 120.200 -0.125 0.000 2.415 66 E HA 0.506 4.856 4.350 -0.000 0.000 0.262 66 E C 0.244 176.774 176.600 -0.116 0.000 1.038 66 E CA 0.834 57.165 56.400 -0.114 0.000 0.921 66 E CB 0.741 30.405 29.700 -0.060 0.000 0.950 66 E HN 1.200 nan 8.360 nan 0.000 0.438 67 G N 1.223 109.948 108.800 -0.126 0.000 2.321 67 G HA2 0.240 4.200 3.960 -0.000 0.000 0.298 67 G HA3 0.240 4.200 3.960 -0.000 0.000 0.298 67 G C -1.371 173.337 174.900 -0.321 0.000 1.385 67 G CA -1.051 43.867 45.100 -0.304 0.000 0.856 67 G HN 0.380 nan 8.290 nan 0.000 0.584 68 I N 0.542 120.865 120.570 -0.413 0.000 2.359 68 I HA 0.507 4.677 4.170 -0.000 0.000 0.294 68 I C -0.819 175.064 176.117 -0.389 0.000 0.987 68 I CA -0.648 60.493 61.300 -0.265 0.000 1.225 68 I CB 1.334 39.261 38.000 -0.122 0.000 1.366 68 I HN 0.423 nan 8.210 nan 0.000 0.466 69 Y N 4.508 124.625 120.300 -0.306 0.000 2.499 69 Y HA 0.472 5.022 4.550 0.000 0.000 0.347 69 Y C -0.180 175.524 175.900 -0.326 0.000 0.987 69 Y CA -0.906 56.991 58.100 -0.339 0.000 1.044 69 Y CB 2.040 40.041 38.460 -0.764 0.000 1.245 69 Y HN 0.383 nan 8.280 nan 0.000 0.461 70 K N 1.897 122.218 120.400 -0.131 0.000 2.376 70 K HA 0.717 5.037 4.320 -0.000 0.000 0.257 70 K C -1.995 174.608 176.600 0.005 0.000 0.939 70 K CA -0.585 55.546 56.287 -0.261 0.000 0.809 70 K CB 1.263 33.190 32.500 -0.956 0.000 1.121 70 K HN 0.517 nan 8.250 nan 0.000 0.425 71 V N 4.268 124.231 119.914 0.081 0.000 2.347 71 V HA 0.272 4.392 4.120 -0.000 0.000 0.280 71 V C -0.422 175.694 176.094 0.036 0.000 1.021 71 V CA -0.598 61.755 62.300 0.089 0.000 0.847 71 V CB 1.237 33.143 31.823 0.139 0.000 0.990 71 V HN 0.821 nan 8.190 nan 0.000 0.444 72 E N 4.754 124.973 120.200 0.033 0.000 2.151 72 E HA 0.564 4.914 4.350 -0.000 0.000 0.275 72 E C -1.119 175.465 176.600 -0.027 0.000 0.936 72 E CA -0.541 55.834 56.400 -0.041 0.000 0.777 72 E CB 2.216 31.850 29.700 -0.111 0.000 1.108 72 E HN 0.565 nan 8.360 nan 0.000 0.401 73 I N 2.341 122.882 120.570 -0.050 0.000 2.378 73 I HA 0.110 4.280 4.170 -0.000 0.000 0.291 73 I C -0.096 176.019 176.117 -0.003 0.000 0.992 73 I CA -0.668 60.598 61.300 -0.057 0.000 1.154 73 I CB 1.380 39.306 38.000 -0.123 0.000 1.315 73 I HN 0.351 nan 8.210 nan 0.000 0.448 74 D N 4.726 125.138 120.400 0.020 0.000 2.558 74 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 74 D C 1.428 177.765 176.300 0.063 0.000 1.143 74 D CA -0.139 53.909 54.000 0.079 0.000 1.010 74 D CB 0.625 41.481 40.800 0.093 0.000 1.068 74 D HN 0.685 nan 8.370 nan 0.000 0.511 75 T N -0.009 114.592 114.554 0.079 0.000 2.867 75 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 75 T C 1.797 176.641 174.700 0.240 0.000 1.057 75 T CA 0.778 62.942 62.100 0.107 0.000 1.136 75 T CB -0.005 68.970 68.868 0.178 0.000 0.874 75 T HN 0.262 nan 8.240 nan 0.000 0.466 76 K N 1.096 121.636 120.400 0.233 0.000 2.032 76 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 76 K C 2.557 179.263 176.600 0.176 0.000 1.048 76 K CA 1.620 58.043 56.287 0.227 0.000 0.927 76 K CB -0.324 32.261 32.500 0.140 0.000 0.712 76 K HN 0.377 nan 8.250 nan 0.000 0.441 77 S N 0.047 115.821 115.700 0.123 0.000 2.382 77 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 77 S C 1.575 176.208 174.600 0.055 0.000 1.027 77 S CA 1.182 59.431 58.200 0.082 0.000 0.991 77 S CB -0.497 62.744 63.200 0.069 0.000 0.823 77 S HN 0.414 nan 8.310 nan 0.000 0.469 78 Y N 1.058 121.300 120.300 -0.097 0.000 2.097 78 Y HA -0.232 4.318 4.550 -0.000 0.000 0.282 78 Y C 1.871 177.632 175.900 -0.232 0.000 1.152 78 Y CA 1.392 59.345 58.100 -0.246 0.000 1.136 78 Y CB -0.633 37.552 38.460 -0.459 0.000 0.975 78 Y HN 0.284 nan 8.280 nan 0.000 0.498 79 W N 0.654 121.953 121.300 -0.002 0.000 2.388 79 W HA -0.082 4.578 4.660 -0.000 0.000 0.294 79 W C 2.407 178.874 176.519 -0.086 0.000 1.212 79 W CA 1.083 58.383 57.345 -0.075 0.000 1.271 79 W CB -0.163 29.332 29.460 0.057 0.000 1.126 79 W HN -0.113 nan 8.180 nan 0.000 0.535 80 K N 0.138 120.638 120.400 0.166 0.000 2.097 80 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 80 K C 2.163 178.779 176.600 0.027 0.000 1.049 80 K CA 1.344 57.686 56.287 0.092 0.000 0.933 80 K CB -0.473 32.073 32.500 0.077 0.000 0.717 80 K HN 0.111 nan 8.250 nan 0.000 0.442 81 A N 0.968 123.768 122.820 -0.034 0.000 2.119 81 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 81 A C 1.798 179.334 177.584 -0.080 0.000 1.153 81 A CA 0.923 52.921 52.037 -0.064 0.000 0.692 81 A CB -0.300 18.642 19.000 -0.096 0.000 0.799 81 A HN 0.165 nan 8.150 nan 0.000 0.458 82 L N -1.481 119.688 121.223 -0.089 0.000 2.592 82 L HA 0.252 4.592 4.340 -0.000 0.000 0.227 82 L C 1.471 178.360 176.870 0.033 0.000 1.127 82 L CA 0.496 55.309 54.840 -0.045 0.000 0.884 82 L CB -0.047 41.975 42.059 -0.060 0.000 1.065 82 L HN 0.517 nan 8.230 nan 0.000 0.457 83 G N 1.221 110.047 108.800 0.043 0.000 2.132 83 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.228 83 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.228 83 G C -0.087 174.855 174.900 0.070 0.000 1.000 83 G CA -0.245 44.885 45.100 0.050 0.000 0.693 83 G HN 0.280 nan 8.290 nan 0.000 0.515 84 I N 0.784 121.419 120.570 0.108 0.000 2.465 84 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 84 I C 0.403 176.573 176.117 0.088 0.000 1.014 84 I CA -0.831 60.528 61.300 0.098 0.000 1.093 84 I CB 2.166 40.248 38.000 0.136 0.000 1.267 84 I HN 0.089 nan 8.210 nan 0.000 0.431 85 S N 7.840 123.568 115.700 0.047 0.000 2.416 85 S HA 0.426 4.896 4.470 -0.000 0.000 0.287 85 S C -2.074 172.490 174.600 -0.059 0.000 1.139 85 S CA -1.118 57.097 58.200 0.025 0.000 1.058 85 S CB 0.188 63.407 63.200 0.032 0.000 0.967 85 S HN 0.383 nan 8.310 nan 0.000 0.495 86 P HA 0.313 nan 4.420 nan 0.000 0.284 86 P C 0.370 177.473 177.300 -0.327 0.000 1.287 86 P CA -0.717 62.234 63.100 -0.248 0.000 0.824 86 P CB 0.624 32.311 31.700 -0.020 0.000 1.180 87 F N 0.016 119.539 119.950 -0.712 0.000 2.179 87 F HA 0.083 4.610 4.527 -0.000 0.000 0.292 87 F C 0.926 176.456 175.800 -0.451 0.000 1.089 87 F CA 0.898 58.464 58.000 -0.724 0.000 1.295 87 F CB -0.619 37.767 39.000 -1.024 0.000 1.041 87 F HN 0.266 nan 8.300 nan 0.000 0.487 88 H N 0.390 119.411 119.070 -0.082 0.000 2.511 88 H HA 0.174 4.730 4.556 -0.000 0.000 0.346 88 H C 1.215 176.465 175.328 -0.129 0.000 1.128 88 H CA -0.184 55.797 56.048 -0.112 0.000 1.342 88 H CB 0.736 30.594 29.762 0.160 0.000 1.470 88 H HN 0.030 nan 8.280 nan 0.000 0.546 89 E N 1.448 121.585 120.200 -0.106 0.000 2.152 89 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 89 E C 0.416 177.019 176.600 0.004 0.000 0.983 89 E CA 1.158 57.493 56.400 -0.107 0.000 0.818 89 E CB 0.156 29.725 29.700 -0.219 0.000 0.758 89 E HN 0.784 nan 8.360 nan 0.000 0.467 90 H N -3.338 115.778 119.070 0.075 0.000 2.849 90 H HA 0.611 5.167 4.556 -0.000 0.000 0.271 90 H C -1.461 173.814 175.328 -0.089 0.000 1.461 90 H CA -0.784 55.270 56.048 0.010 0.000 1.146 90 H CB 0.801 30.560 29.762 -0.005 0.000 1.834 90 H HN -0.070 nan 8.280 nan 0.000 0.555 91 A N 1.053 123.873 122.820 0.000 0.000 2.330 91 A HA 0.471 4.791 4.320 -0.000 0.000 0.313 91 A C -0.683 176.873 177.584 -0.046 0.000 1.124 91 A CA -0.689 51.116 52.037 -0.386 0.000 0.774 91 A CB 1.165 19.592 19.000 -0.955 0.000 1.198 91 A HN 0.561 nan 8.150 nan 0.000 0.465 92 E N 1.417 121.665 120.200 0.081 0.000 2.187 92 E HA 0.519 4.869 4.350 -0.000 0.000 0.268 92 E C -1.312 175.354 176.600 0.110 0.000 0.896 92 E CA -0.765 55.696 56.400 0.100 0.000 0.766 92 E CB 2.422 32.207 29.700 0.142 0.000 1.142 92 E HN 0.348 nan 8.360 nan 0.000 0.408 93 V N 3.428 123.407 119.914 0.109 0.000 2.376 93 V HA 0.280 4.400 4.120 -0.000 0.000 0.287 93 V C -0.387 175.865 176.094 0.263 0.000 1.015 93 V CA -0.790 61.622 62.300 0.186 0.000 0.834 93 V CB 1.577 33.505 31.823 0.175 0.000 1.001 93 V HN 0.408 nan 8.190 nan 0.000 0.428 94 V N 6.677 126.751 119.914 0.267 0.000 2.448 94 V HA 0.743 4.863 4.120 -0.000 0.000 0.295 94 V C -0.528 175.792 176.094 0.375 0.000 1.025 94 V CA -0.503 61.939 62.300 0.235 0.000 0.859 94 V CB 1.328 33.251 31.823 0.166 0.000 0.988 94 V HN 0.827 nan 8.190 nan 0.000 0.431 95 F N 1.061 121.121 119.950 0.183 0.000 2.668 95 F HA 0.746 5.273 4.527 0.000 0.000 0.309 95 F C -0.454 175.460 175.800 0.190 0.000 1.117 95 F CA -0.919 57.185 58.000 0.173 0.000 0.951 95 F CB 1.372 40.476 39.000 0.173 0.000 1.323 95 F HN 0.226 nan 8.300 nan 0.000 0.451 96 T N 2.136 116.856 114.554 0.276 0.000 2.806 96 T HA 0.733 5.083 4.350 -0.000 0.000 0.290 96 T C 0.132 175.008 174.700 0.293 0.000 0.966 96 T CA 0.016 62.209 62.100 0.156 0.000 1.060 96 T CB 1.183 70.117 68.868 0.111 0.000 0.927 96 T HN 0.939 nan 8.240 nan 0.000 0.485 105 Y N 0.786 121.078 120.300 -0.013 0.000 2.328 105 Y HA 0.380 4.930 4.550 -0.000 0.000 0.337 105 Y C 0.212 176.039 175.900 -0.121 0.000 0.966 105 Y CA -0.456 57.602 58.100 -0.070 0.000 1.136 105 Y CB 2.533 40.960 38.460 -0.055 0.000 1.170 105 Y HN 0.342 nan 8.280 nan 0.000 0.470 106 T N 5.457 119.993 114.554 -0.030 0.000 2.770 106 T HA 0.467 4.817 4.350 -0.000 0.000 0.283 106 T C -0.385 174.262 174.700 -0.088 0.000 0.988 106 T CA -0.516 61.547 62.100 -0.063 0.000 0.957 106 T CB 0.337 69.167 68.868 -0.064 0.000 0.930 106 T HN 0.258 nan 8.240 nan 0.000 0.443 107 I N 3.635 124.146 120.570 -0.099 0.000 2.306 107 I HA 0.492 4.662 4.170 -0.000 0.000 0.288 107 I C 0.517 176.586 176.117 -0.079 0.000 1.036 107 I CA -0.811 60.429 61.300 -0.101 0.000 1.221 107 I CB 0.300 38.244 38.000 -0.094 0.000 1.385 107 I HN 0.626 nan 8.210 nan 0.000 0.472 108 A N 5.720 128.503 122.820 -0.061 0.000 2.324 108 A HA 0.912 5.232 4.320 -0.000 0.000 0.330 108 A C -0.252 177.318 177.584 -0.022 0.000 1.165 108 A CA -0.481 51.526 52.037 -0.049 0.000 0.813 108 A CB 1.332 20.309 19.000 -0.039 0.000 1.197 108 A HN 0.789 nan 8.150 nan 0.000 0.484 109 A N 1.454 124.258 122.820 -0.028 0.000 2.393 109 A HA 0.666 4.986 4.320 -0.000 0.000 0.306 109 A C -1.369 176.222 177.584 0.012 0.000 1.050 109 A CA -0.409 51.631 52.037 0.004 0.000 0.724 109 A CB 1.183 20.155 19.000 -0.047 0.000 1.248 109 A HN 1.451 nan 8.150 nan 0.000 0.424 110 L N 3.233 124.502 121.223 0.077 0.000 2.319 110 L HA 0.689 5.029 4.340 -0.000 0.000 0.281 110 L C -1.203 175.775 176.870 0.180 0.000 1.005 110 L CA -0.266 54.631 54.840 0.095 0.000 0.828 110 L CB 0.973 43.085 42.059 0.088 0.000 1.227 110 L HN 0.618 nan 8.230 nan 0.000 0.415 111 L N 4.101 125.449 121.223 0.209 0.000 2.317 111 L HA 0.721 5.061 4.340 -0.000 0.000 0.281 111 L C 0.031 177.250 176.870 0.583 0.000 1.024 111 L CA -0.393 54.686 54.840 0.399 0.000 0.810 111 L CB 1.728 44.002 42.059 0.359 0.000 1.240 111 L HN 0.588 nan 8.230 nan 0.000 0.427 112 S N 1.528 117.530 115.700 0.504 0.000 2.632 112 S HA 0.458 4.928 4.470 -0.000 0.000 0.289 112 S C -2.061 172.455 174.600 -0.139 0.000 1.115 112 S CA -0.969 57.366 58.200 0.224 0.000 0.889 112 S CB 2.418 65.690 63.200 0.120 0.000 1.116 112 S HN 0.358 nan 8.310 nan 0.000 0.486 113 P HA -0.068 nan 4.420 nan 0.000 0.216 113 P C 0.080 177.226 177.300 -0.258 0.000 1.153 113 P CA 1.439 64.060 63.100 -0.798 0.000 0.858 113 P CB 0.059 31.383 31.700 -0.627 0.000 0.789 114 Y N -2.154 118.091 120.300 -0.092 0.000 2.584 114 Y HA 0.445 4.995 4.550 -0.000 0.000 0.254 114 Y C 0.688 176.651 175.900 0.105 0.000 1.177 114 Y CA -0.040 58.038 58.100 -0.036 0.000 1.216 114 Y CB 0.547 38.896 38.460 -0.185 0.000 1.172 114 Y HN -0.176 nan 8.280 nan 0.000 0.529 115 S N -0.139 115.760 115.700 0.331 0.000 2.537 115 S HA 0.641 5.111 4.470 -0.000 0.000 0.270 115 S C -1.635 173.132 174.600 0.278 0.000 1.142 115 S CA -0.545 57.799 58.200 0.240 0.000 0.870 115 S CB 0.814 64.081 63.200 0.112 0.000 1.112 115 S HN 0.192 nan 8.310 nan 0.000 0.466 116 Y N 0.186 120.530 120.300 0.074 0.000 2.615 116 Y HA 0.863 5.413 4.550 -0.000 0.000 0.341 116 Y C -0.443 175.474 175.900 0.029 0.000 1.089 116 Y CA -0.951 57.180 58.100 0.050 0.000 1.049 116 Y CB 0.923 39.391 38.460 0.013 0.000 1.296 116 Y HN 0.619 nan 8.280 nan 0.000 0.470 117 S N 0.202 116.022 115.700 0.200 0.000 2.634 117 S HA 0.861 5.331 4.470 -0.000 0.000 0.296 117 S C -0.972 173.746 174.600 0.198 0.000 1.104 117 S CA -0.615 57.653 58.200 0.112 0.000 0.920 117 S CB 1.978 65.212 63.200 0.056 0.000 1.111 117 S HN 1.062 nan 8.310 nan 0.000 0.493 118 T N 0.489 115.125 114.554 0.137 0.000 2.923 118 T HA 0.734 5.084 4.350 -0.000 0.000 0.311 118 T C -1.475 173.256 174.700 0.052 0.000 1.183 118 T CA -0.248 61.917 62.100 0.108 0.000 1.020 118 T CB 1.666 70.621 68.868 0.145 0.000 1.165 118 T HN 0.878 nan 8.240 nan 0.000 0.482 119 T N 2.094 116.660 114.554 0.019 0.000 2.883 119 T HA 0.797 5.147 4.350 -0.000 0.000 0.301 119 T C -1.164 173.512 174.700 -0.040 0.000 1.158 119 T CA -0.751 61.345 62.100 -0.006 0.000 1.007 119 T CB 1.694 70.558 68.868 -0.008 0.000 1.186 119 T HN 0.887 nan 8.240 nan 0.000 0.499 120 A N 1.499 124.284 122.820 -0.059 0.000 2.318 120 A HA 0.743 5.063 4.320 -0.000 0.000 0.317 120 A C -0.729 176.797 177.584 -0.097 0.000 1.159 120 A CA -0.660 51.314 52.037 -0.104 0.000 0.799 120 A CB 0.799 19.718 19.000 -0.135 0.000 1.194 120 A HN 0.676 nan 8.150 nan 0.000 0.479 121 V N 3.334 123.185 119.914 -0.105 0.000 2.334 121 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 121 V C -0.331 175.669 176.094 -0.156 0.000 1.016 121 V CA -0.517 61.721 62.300 -0.103 0.000 0.832 121 V CB 1.141 32.921 31.823 -0.072 0.000 0.999 121 V HN 0.579 nan 8.190 nan 0.000 0.439 122 V N 5.323 125.116 119.914 -0.201 0.000 2.313 122 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 122 V C 0.545 176.511 176.094 -0.213 0.000 1.017 122 V CA -0.109 61.990 62.300 -0.333 0.000 0.823 122 V CB 1.384 32.943 31.823 -0.439 0.000 1.010 122 V HN 1.043 nan 8.190 nan 0.000 0.443 123 T N 0.000 114.453 114.554 -0.168 0.000 3.816 123 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 123 T CA 0.000 62.043 62.100 -0.094 0.000 1.349 123 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658