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 2xg2_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.669 174.700 -0.051 0.000 1.109 3 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 3 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 4 A N 1.661 124.428 122.820 -0.088 0.000 2.604 4 A HA 0.375 4.695 4.320 0.000 0.000 0.157 4 A C 0.243 177.640 177.584 -0.313 0.000 1.680 4 A CA -0.286 51.609 52.037 -0.237 0.000 1.227 4 A CB -0.014 18.762 19.000 -0.375 0.000 1.493 4 A HN 0.692 nan 8.150 nan 0.000 0.453 5 Y N 0.702 120.994 120.300 -0.014 0.000 2.658 5 Y HA 0.263 4.813 4.550 0.000 0.000 0.276 5 Y C 0.979 176.879 175.900 0.001 0.000 1.167 5 Y CA -0.162 57.934 58.100 -0.008 0.000 1.230 5 Y CB 0.641 39.088 38.460 -0.022 0.000 1.144 5 Y HN 0.244 nan 8.280 nan 0.000 0.529 6 D N -1.237 119.208 120.400 0.076 0.000 2.423 6 D HA 0.020 4.660 4.640 0.000 0.000 0.212 6 D C 1.986 178.302 176.300 0.027 0.000 1.060 6 D CA 0.622 54.642 54.000 0.034 0.000 0.872 6 D CB 0.596 41.380 40.800 -0.027 0.000 1.012 6 D HN 0.175 nan 8.370 nan 0.000 0.503 7 V N 1.246 121.177 119.914 0.029 0.000 2.407 7 V HA -0.074 4.046 4.120 0.000 0.000 0.245 7 V C 0.995 177.143 176.094 0.091 0.000 1.041 7 V CA 0.756 63.095 62.300 0.065 0.000 1.040 7 V CB 0.029 31.865 31.823 0.022 0.000 0.671 7 V HN 0.026 nan 8.190 nan 0.000 0.455 8 I N 0.230 120.841 120.570 0.068 0.000 2.441 8 I HA 0.132 4.302 4.170 0.000 0.000 0.287 8 I C 0.800 177.029 176.117 0.187 0.000 1.049 8 I CA 0.757 62.113 61.300 0.093 0.000 1.381 8 I CB 0.983 39.018 38.000 0.058 0.000 1.409 8 I HN 0.013 nan 8.210 nan 0.000 0.523 9 L N 5.110 126.488 121.223 0.258 0.000 2.526 9 L HA 0.647 4.987 4.340 0.000 0.000 0.210 9 L C 0.640 177.690 176.870 0.300 0.000 1.048 9 L CA 0.116 55.111 54.840 0.258 0.000 0.852 9 L CB -0.014 42.201 42.059 0.260 0.000 1.128 9 L HN 0.732 nan 8.230 nan 0.000 0.482 10 A N -0.494 122.566 122.820 0.401 0.000 2.549 10 A HA 0.589 4.909 4.320 0.000 0.000 0.291 10 A C -2.888 174.916 177.584 0.367 0.000 1.034 10 A CA -0.711 51.557 52.037 0.386 0.000 0.655 10 A CB 0.472 19.694 19.000 0.370 0.000 1.299 10 A HN -0.188 nan 8.150 nan 0.000 0.427 11 P HA 0.357 nan 4.420 nan 0.000 0.277 11 P C 1.077 178.320 177.300 -0.095 0.000 1.240 11 P CA 0.249 63.341 63.100 -0.014 0.000 0.798 11 P CB 1.121 32.856 31.700 0.059 0.000 0.979 12 V N 0.715 120.416 119.914 -0.354 0.000 2.283 12 V HA -0.087 4.033 4.120 0.000 0.000 0.243 12 V C 1.117 177.080 176.094 -0.218 0.000 1.039 12 V CA 0.614 62.614 62.300 -0.501 0.000 1.016 12 V CB -1.744 29.656 31.823 -0.705 0.000 0.650 12 V HN 0.456 nan 8.190 nan 0.000 0.449 13 L N 1.656 122.715 121.223 -0.272 0.000 3.000 13 L HA -0.083 4.257 4.340 0.000 0.000 0.682 13 L C -0.268 176.367 176.870 -0.393 0.000 1.047 13 L CA 0.535 55.230 54.840 -0.242 0.000 1.334 13 L CB -2.256 39.851 42.059 0.080 0.000 1.859 13 L HN 0.969 nan 8.230 nan 0.000 0.890 14 S N -1.389 113.773 115.700 -0.896 0.000 2.586 14 S HA 0.478 4.948 4.470 0.000 0.000 0.277 14 S C 0.309 174.506 174.600 -0.671 0.000 1.131 14 S CA -0.372 57.509 58.200 -0.532 0.000 0.848 14 S CB 2.062 65.070 63.200 -0.319 0.000 1.091 14 S HN 0.366 nan 8.310 nan 0.000 0.453 15 E N 1.960 122.004 120.200 -0.260 0.000 2.063 15 E HA -0.252 4.098 4.350 0.000 0.000 0.221 15 E C 1.759 178.209 176.600 -0.250 0.000 1.052 15 E CA 2.512 58.835 56.400 -0.129 0.000 0.891 15 E CB -0.323 29.338 29.700 -0.065 0.000 0.792 15 E HN 0.742 nan 8.360 nan 0.000 0.482 16 K N -0.582 119.675 120.400 -0.238 0.000 2.089 16 K HA -0.267 4.053 4.320 0.000 0.000 0.210 16 K C 1.995 178.373 176.600 -0.370 0.000 1.048 16 K CA 1.732 57.871 56.287 -0.246 0.000 0.926 16 K CB -0.383 31.999 32.500 -0.197 0.000 0.714 16 K HN 0.219 nan 8.250 nan 0.000 0.448 17 A N 0.236 122.737 122.820 -0.532 0.000 1.883 17 A HA -0.194 4.126 4.320 0.000 0.000 0.217 17 A C 1.948 178.995 177.584 -0.895 0.000 1.186 17 A CA 1.733 53.360 52.037 -0.682 0.000 0.624 17 A CB -0.921 17.589 19.000 -0.817 0.000 0.822 17 A HN 0.438 nan 8.150 nan 0.000 0.444 18 Y N -0.386 119.448 120.300 -0.777 0.000 2.133 18 Y HA 0.054 4.604 4.550 0.000 0.000 0.287 18 Y C 2.883 178.306 175.900 -0.794 0.000 1.134 18 Y CA 0.115 57.532 58.100 -1.139 0.000 1.133 18 Y CB -1.304 36.827 38.460 -0.550 0.000 0.987 18 Y HN 0.288 nan 8.280 nan 0.000 0.502 19 A N 0.212 122.865 122.820 -0.280 0.000 2.255 19 A HA -0.133 4.187 4.320 0.000 0.000 0.218 19 A C 2.393 179.852 177.584 -0.207 0.000 1.175 19 A CA 1.696 53.622 52.037 -0.186 0.000 0.682 19 A CB -1.347 17.571 19.000 -0.137 0.000 0.784 19 A HN 0.509 nan 8.150 nan 0.000 0.482 20 G N -2.469 106.133 108.800 -0.331 0.000 2.921 20 G HA2 0.176 4.136 3.960 0.000 0.000 0.213 20 G HA3 0.176 4.136 3.960 0.000 0.000 0.213 20 G C 1.189 175.982 174.900 -0.178 0.000 1.143 20 G CA 0.178 45.133 45.100 -0.241 0.000 0.764 20 G HN 0.541 nan 8.290 nan 0.000 0.542 21 F N 1.641 121.416 119.950 -0.293 0.000 2.216 21 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 21 F C 3.100 178.753 175.800 -0.244 0.000 1.085 21 F CA 0.285 58.035 58.000 -0.417 0.000 1.326 21 F CB 0.088 38.955 39.000 -0.221 0.000 1.027 21 F HN 0.252 nan 8.300 nan 0.000 0.497 22 A N 0.262 123.108 122.820 0.044 0.000 1.884 22 A HA -0.201 4.119 4.320 0.000 0.000 0.219 22 A C 1.046 178.630 177.584 0.001 0.000 1.197 22 A CA 1.379 53.428 52.037 0.019 0.000 0.637 22 A CB -0.797 18.200 19.000 -0.006 0.000 0.827 22 A HN 0.369 nan 8.150 nan 0.000 0.450 23 E N -1.516 118.667 120.200 -0.029 0.000 2.312 23 E HA 0.407 4.757 4.350 0.000 0.000 0.259 23 E C 0.618 177.199 176.600 -0.032 0.000 1.122 23 E CA -0.152 56.236 56.400 -0.020 0.000 0.922 23 E CB 0.339 30.021 29.700 -0.029 0.000 1.109 23 E HN 0.263 nan 8.360 nan 0.000 0.442 24 G N 1.349 110.166 108.800 0.028 0.000 3.337 24 G HA2 -0.107 3.853 3.960 0.000 0.000 0.226 24 G HA3 -0.107 3.853 3.960 0.000 0.000 0.226 24 G C 0.039 174.996 174.900 0.095 0.000 1.295 24 G CA 0.148 45.320 45.100 0.119 0.000 1.427 24 G HN 0.175 nan 8.290 nan 0.000 0.535 25 K N 0.882 121.211 120.400 -0.118 0.000 2.299 25 K HA 0.348 4.668 4.320 0.000 0.000 0.268 25 K C -1.239 175.218 176.600 -0.238 0.000 1.075 25 K CA -0.443 55.786 56.287 -0.098 0.000 0.936 25 K CB 0.865 33.314 32.500 -0.085 0.000 1.228 25 K HN 0.256 nan 8.250 nan 0.000 0.454 26 Y N 0.544 120.903 120.300 0.099 0.000 2.335 26 Y HA 0.258 4.808 4.550 0.000 0.000 0.338 26 Y C 0.627 176.494 175.900 -0.054 0.000 0.977 26 Y CA -0.868 57.257 58.100 0.042 0.000 1.114 26 Y CB 2.135 40.570 38.460 -0.042 0.000 1.182 26 Y HN 0.319 nan 8.280 nan 0.000 0.463 27 T N 4.108 118.563 114.554 -0.164 0.000 2.807 27 T HA 0.752 5.102 4.350 0.000 0.000 0.279 27 T C -1.173 173.270 174.700 -0.428 0.000 0.993 27 T CA -0.438 61.555 62.100 -0.179 0.000 0.970 27 T CB 0.070 68.794 68.868 -0.239 0.000 0.950 27 T HN 0.316 nan 8.240 nan 0.000 0.441 28 F N 2.188 122.041 119.950 -0.161 0.000 2.598 28 F HA 0.638 5.165 4.527 -0.000 0.000 0.327 28 F C -0.344 175.363 175.800 -0.156 0.000 1.057 28 F CA -1.804 56.109 58.000 -0.145 0.000 0.957 28 F CB 1.179 40.177 39.000 -0.003 0.000 1.278 28 F HN 0.567 nan 8.300 nan 0.000 0.484 29 W N 2.000 123.450 121.300 0.249 0.000 2.316 29 W HA 0.600 5.260 4.660 0.000 0.000 0.311 29 W C -0.376 176.235 176.519 0.153 0.000 1.217 29 W CA -0.732 56.699 57.345 0.144 0.000 1.199 29 W CB 1.452 30.980 29.460 0.113 0.000 1.202 29 W HN 0.404 nan 8.180 nan 0.000 0.528 30 V N 1.582 121.726 119.914 0.382 0.000 3.102 30 V HA 0.420 4.540 4.120 0.000 0.000 0.312 30 V C -0.525 175.693 176.094 0.206 0.000 1.135 30 V CA -1.224 61.221 62.300 0.242 0.000 1.022 30 V CB 1.477 33.389 31.823 0.148 0.000 1.056 30 V HN 0.537 nan 8.190 nan 0.000 0.436 31 H N 5.648 124.770 119.070 0.087 0.000 3.187 31 H HA 0.221 4.777 4.556 0.000 0.000 0.286 31 H C -1.489 173.867 175.328 0.047 0.000 0.944 31 H CA -0.263 55.821 56.048 0.060 0.000 1.429 31 H CB 0.999 30.788 29.762 0.045 0.000 1.483 31 H HN 0.593 nan 8.280 nan 0.000 0.555 32 P HA -0.252 nan 4.420 nan 0.000 0.218 32 P C 0.477 177.630 177.300 -0.245 0.000 1.147 32 P CA 1.416 64.372 63.100 -0.240 0.000 0.827 32 P CB 0.381 31.995 31.700 -0.143 0.000 0.778 33 K N -0.880 119.228 120.400 -0.486 0.000 2.404 33 K HA 0.256 4.576 4.320 0.000 0.000 0.194 33 K C 1.064 177.651 176.600 -0.021 0.000 1.023 33 K CA -0.201 55.979 56.287 -0.178 0.000 1.094 33 K CB 0.048 32.472 32.500 -0.127 0.000 0.841 33 K HN 0.088 nan 8.250 nan 0.000 0.523 34 A N 2.073 124.891 122.820 -0.004 0.000 2.477 34 A HA 0.172 4.492 4.320 0.000 0.000 0.246 34 A C 0.785 178.381 177.584 0.021 0.000 1.078 34 A CA 0.009 52.082 52.037 0.060 0.000 0.770 34 A CB -0.017 19.030 19.000 0.078 0.000 1.011 34 A HN 0.309 nan 8.150 nan 0.000 0.494 35 T N 0.271 114.841 114.554 0.025 0.000 2.824 35 T HA 0.309 4.659 4.350 0.000 0.000 0.277 35 T C 0.974 175.677 174.700 0.005 0.000 0.975 35 T CA -0.123 61.987 62.100 0.015 0.000 0.966 35 T CB 0.654 69.533 68.868 0.017 0.000 1.054 35 T HN 0.605 nan 8.240 nan 0.000 0.533 36 K N -0.124 120.278 120.400 0.004 0.000 2.103 36 K HA -0.040 4.280 4.320 0.000 0.000 0.204 36 K C 2.463 179.060 176.600 -0.006 0.000 1.052 36 K CA 1.403 57.689 56.287 -0.001 0.000 0.945 36 K CB -0.475 32.026 32.500 0.002 0.000 0.722 36 K HN 0.623 nan 8.250 nan 0.000 0.443 37 T N 1.018 115.570 114.554 -0.003 0.000 2.777 37 T HA -0.165 4.185 4.350 0.000 0.000 0.266 37 T C 1.735 176.426 174.700 -0.015 0.000 1.040 37 T CA 1.329 63.424 62.100 -0.007 0.000 1.141 37 T CB -0.054 68.812 68.868 -0.004 0.000 0.868 37 T HN 0.366 nan 8.240 nan 0.000 0.444 38 E N 0.504 120.698 120.200 -0.010 0.000 2.047 38 E HA -0.117 4.233 4.350 0.000 0.000 0.191 38 E C 2.065 178.647 176.600 -0.031 0.000 0.987 38 E CA 0.893 57.284 56.400 -0.015 0.000 0.799 38 E CB -0.063 29.640 29.700 0.004 0.000 0.752 38 E HN 0.285 nan 8.360 nan 0.000 0.449 39 I N 1.765 122.318 120.570 -0.029 0.000 2.264 39 I HA -0.269 3.901 4.170 0.000 0.000 0.248 39 I C 2.431 178.501 176.117 -0.079 0.000 1.111 39 I CA 1.381 62.648 61.300 -0.054 0.000 1.382 39 I CB -1.237 36.738 38.000 -0.043 0.000 1.060 39 I HN 0.236 nan 8.210 nan 0.000 0.418 40 K N 1.868 122.236 120.400 -0.053 0.000 1.965 40 K HA -0.211 4.110 4.320 0.000 0.000 0.220 40 K C 1.748 178.313 176.600 -0.059 0.000 1.046 40 K CA 2.158 58.415 56.287 -0.051 0.000 0.974 40 K CB -0.369 32.114 32.500 -0.030 0.000 0.738 40 K HN 0.308 nan 8.250 nan 0.000 0.444 41 N N 0.195 118.864 118.700 -0.050 0.000 2.405 41 N HA -0.220 4.520 4.740 0.000 0.000 0.189 41 N C 1.593 177.053 175.510 -0.084 0.000 1.021 41 N CA 0.696 53.712 53.050 -0.058 0.000 0.891 41 N CB -0.120 38.335 38.487 -0.053 0.000 0.955 41 N HN 0.373 nan 8.380 nan 0.000 0.443 42 A N 0.728 123.491 122.820 -0.095 0.000 1.878 42 A HA -0.040 4.280 4.320 0.000 0.000 0.213 42 A C 2.432 179.963 177.584 -0.089 0.000 1.192 42 A CA 1.052 53.015 52.037 -0.123 0.000 0.619 42 A CB -0.573 18.360 19.000 -0.112 0.000 0.837 42 A HN 0.198 nan 8.150 nan 0.000 0.446 43 V N -1.950 117.897 119.914 -0.112 0.000 2.548 43 V HA -0.151 3.969 4.120 0.000 0.000 0.249 43 V C 1.865 177.986 176.094 0.044 0.000 1.055 43 V CA 1.920 64.161 62.300 -0.098 0.000 1.065 43 V CB -0.992 30.624 31.823 -0.345 0.000 0.681 43 V HN 0.541 nan 8.190 nan 0.000 0.462 44 E N 1.763 121.955 120.200 -0.013 0.000 2.007 44 E HA -0.168 4.182 4.350 0.000 0.000 0.194 44 E C 1.987 178.602 176.600 0.026 0.000 0.999 44 E CA 2.036 58.441 56.400 0.008 0.000 0.811 44 E CB -0.463 29.227 29.700 -0.017 0.000 0.762 44 E HN 0.773 nan 8.360 nan 0.000 0.450 45 T N -2.104 112.434 114.554 -0.027 0.000 3.500 45 T HA 0.431 4.781 4.350 0.000 0.000 0.244 45 T C 0.501 175.169 174.700 -0.054 0.000 0.962 45 T CA 0.328 62.397 62.100 -0.052 0.000 0.932 45 T CB 0.310 69.107 68.868 -0.119 0.000 1.096 45 T HN 0.171 nan 8.240 nan 0.000 0.617 46 A N -0.145 122.716 122.820 0.069 0.000 2.377 46 A HA 0.539 4.859 4.320 0.000 0.000 0.174 46 A C 0.813 178.319 177.584 -0.130 0.000 1.663 46 A CA -0.319 51.779 52.037 0.101 0.000 1.219 46 A CB 0.234 19.327 19.000 0.155 0.000 1.499 46 A HN 0.492 nan 8.150 nan 0.000 0.481 47 F N 0.137 120.084 119.950 -0.004 0.000 2.856 47 F HA 0.338 4.865 4.527 0.000 0.000 0.338 47 F C 0.629 176.409 175.800 -0.033 0.000 1.100 47 F CA -0.442 57.544 58.000 -0.024 0.000 1.150 47 F CB 0.950 39.913 39.000 -0.062 0.000 1.101 47 F HN -0.104 nan 8.300 nan 0.000 0.548 48 K N 1.123 121.600 120.400 0.128 0.000 3.035 48 K HA -0.154 4.166 4.320 0.000 0.000 0.262 48 K C -0.133 176.500 176.600 0.055 0.000 1.024 48 K CA 0.879 57.205 56.287 0.066 0.000 0.748 48 K CB -2.263 30.260 32.500 0.038 0.000 1.247 48 K HN 0.337 nan 8.250 nan 0.000 0.482 49 V N -3.046 116.904 119.914 0.059 0.000 3.234 49 V HA 0.639 4.759 4.120 0.000 0.000 0.317 49 V C 0.405 176.506 176.094 0.012 0.000 1.147 49 V CA -1.084 61.230 62.300 0.023 0.000 1.037 49 V CB 2.622 34.439 31.823 -0.009 0.000 1.148 49 V HN 0.091 nan 8.190 nan 0.000 0.455 50 K N 1.172 121.577 120.400 0.008 0.000 2.307 50 K HA 0.596 4.916 4.320 0.000 0.000 0.263 50 K C -1.327 175.277 176.600 0.008 0.000 0.973 50 K CA -0.445 55.846 56.287 0.007 0.000 0.846 50 K CB 1.745 34.251 32.500 0.010 0.000 1.100 50 K HN 0.720 nan 8.250 nan 0.000 0.438 51 V N 4.270 124.184 119.914 0.001 0.000 2.407 51 V HA 0.178 4.298 4.120 0.000 0.000 0.278 51 V C 0.931 177.031 176.094 0.010 0.000 1.037 51 V CA -0.580 61.724 62.300 0.005 0.000 0.900 51 V CB 1.260 33.076 31.823 -0.011 0.000 0.983 51 V HN 0.638 nan 8.190 nan 0.000 0.459 52 V N 3.582 123.507 119.914 0.019 0.000 3.565 52 V HA 0.375 4.495 4.120 0.000 0.000 0.260 52 V C 0.546 176.649 176.094 0.015 0.000 1.231 52 V CA 1.034 63.344 62.300 0.016 0.000 1.100 52 V CB -0.140 31.695 31.823 0.020 0.000 0.807 52 V HN 0.956 nan 8.190 nan 0.000 0.454 53 K N -0.587 119.824 120.400 0.019 0.000 2.578 53 K HA 0.531 4.851 4.320 0.000 0.000 0.269 53 K C -2.284 174.328 176.600 0.019 0.000 0.941 53 K CA -0.483 55.813 56.287 0.016 0.000 0.847 53 K CB 2.594 35.104 32.500 0.017 0.000 1.397 53 K HN -0.120 nan 8.250 nan 0.000 0.422 54 V N 2.902 122.824 119.914 0.013 0.000 2.709 54 V HA 0.459 4.579 4.120 0.000 0.000 0.308 54 V C -1.043 175.057 176.094 0.010 0.000 1.062 54 V CA -0.817 61.491 62.300 0.014 0.000 0.901 54 V CB 2.096 33.922 31.823 0.004 0.000 1.003 54 V HN 0.848 nan 8.190 nan 0.000 0.425 55 N N 1.772 120.479 118.700 0.011 0.000 2.258 55 N HA 0.769 5.509 4.740 0.000 0.000 0.299 55 N C -0.925 174.585 175.510 0.001 0.000 1.047 55 N CA -0.551 52.502 53.050 0.004 0.000 0.814 55 N CB 2.697 41.183 38.487 -0.001 0.000 1.413 55 N HN 0.793 nan 8.380 nan 0.000 0.478 56 T N -0.487 114.065 114.554 -0.003 0.000 2.901 56 T HA 0.760 5.110 4.350 0.000 0.000 0.293 56 T C -1.285 173.408 174.700 -0.013 0.000 1.084 56 T CA -0.794 61.296 62.100 -0.016 0.000 1.008 56 T CB 1.551 70.398 68.868 -0.034 0.000 1.170 56 T HN 0.321 nan 8.240 nan 0.000 0.509 57 L N -0.860 120.344 121.223 -0.032 0.000 2.703 57 L HA 0.490 4.830 4.340 0.000 0.000 0.257 57 L C -1.105 175.758 176.870 -0.012 0.000 0.923 57 L CA -0.801 54.044 54.840 0.009 0.000 0.936 57 L CB 0.419 42.500 42.059 0.037 0.000 1.482 57 L HN 0.899 nan 8.230 nan 0.000 0.432 58 H N 1.296 120.402 119.070 0.061 0.000 2.607 58 H HA 0.632 5.188 4.556 -0.000 0.000 0.367 58 H C -0.625 174.752 175.328 0.082 0.000 1.181 58 H CA -0.021 56.066 56.048 0.065 0.000 1.402 58 H CB 2.580 32.361 29.762 0.031 0.000 1.474 58 H HN 0.489 nan 8.280 nan 0.000 0.596 59 V N 3.437 123.473 119.914 0.203 0.000 2.443 59 V HA 0.105 4.225 4.120 0.000 0.000 0.272 59 V C 0.358 176.499 176.094 0.080 0.000 1.002 59 V CA -0.655 61.730 62.300 0.143 0.000 0.840 59 V CB 0.966 32.898 31.823 0.182 0.000 1.042 59 V HN 0.631 nan 8.190 nan 0.000 0.446 60 R N 2.723 123.265 120.500 0.070 0.000 2.485 60 R HA 0.156 4.496 4.340 0.000 0.000 0.304 60 R C 0.960 177.266 176.300 0.010 0.000 0.934 60 R CA 0.721 56.840 56.100 0.032 0.000 1.102 60 R CB 0.352 30.666 30.300 0.024 0.000 0.906 60 R HN 0.878 nan 8.270 nan 0.000 0.407 61 G N 4.395 113.190 108.800 -0.009 0.000 2.365 61 G HA2 -0.011 3.949 3.960 0.000 0.000 0.249 61 G HA3 -0.011 3.949 3.960 0.000 0.000 0.249 61 G C -0.507 174.384 174.900 -0.016 0.000 1.288 61 G CA -0.486 44.597 45.100 -0.028 0.000 0.887 61 G HN 0.570 nan 8.290 nan 0.000 0.524 62 K N 1.424 121.814 120.400 -0.016 0.000 2.401 62 K HA 0.075 4.395 4.320 0.000 0.000 0.278 62 K C 0.432 177.028 176.600 -0.007 0.000 1.018 62 K CA 0.162 56.445 56.287 -0.006 0.000 0.981 62 K CB 0.849 33.347 32.500 -0.003 0.000 0.933 62 K HN 0.674 nan 8.250 nan 0.000 0.477 63 K N 3.495 123.894 120.400 -0.002 0.000 2.264 63 K HA 0.164 4.484 4.320 0.000 0.000 0.277 63 K C -0.396 176.207 176.600 0.004 0.000 1.067 63 K CA -0.730 55.557 56.287 0.000 0.000 0.900 63 K CB 0.844 33.345 32.500 0.001 0.000 1.124 63 K HN 0.453 nan 8.250 nan 0.000 0.469 64 K N 2.754 123.158 120.400 0.006 0.000 2.267 64 K HA 0.455 4.775 4.320 0.000 0.000 0.236 64 K C -0.759 175.852 176.600 0.018 0.000 1.030 64 K CA -1.159 55.134 56.287 0.010 0.000 0.930 64 K CB 1.556 34.062 32.500 0.009 0.000 1.182 64 K HN 0.642 nan 8.250 nan 0.000 0.474 65 R N 0.454 120.968 120.500 0.023 0.000 2.740 65 R HA 0.403 4.743 4.340 0.000 0.000 0.273 65 R C -1.910 174.417 176.300 0.045 0.000 0.998 65 R CA -0.904 55.217 56.100 0.035 0.000 0.900 65 R CB 1.606 31.919 30.300 0.022 0.000 1.223 65 R HN 0.602 nan 8.270 nan 0.000 0.466 66 L N 4.483 125.751 121.223 0.075 0.000 2.471 66 L HA 0.482 4.822 4.340 0.000 0.000 0.263 66 L C 0.140 177.092 176.870 0.137 0.000 0.985 66 L CA 1.140 56.031 54.840 0.085 0.000 0.868 66 L CB 0.453 42.557 42.059 0.075 0.000 1.203 66 L HN 1.041 nan 8.230 nan 0.000 0.429 67 G N 6.050 114.904 108.800 0.091 0.000 2.509 67 G HA2 -0.347 3.613 3.960 0.000 0.000 0.259 67 G HA3 -0.347 3.613 3.960 0.000 0.000 0.259 67 G C 0.621 175.526 174.900 0.009 0.000 1.169 67 G CA 0.340 45.494 45.100 0.090 0.000 0.953 67 G HN 0.929 nan 8.290 nan 0.000 0.563 68 R N -0.173 120.259 120.500 -0.113 0.000 2.310 68 R HA 0.274 4.614 4.340 0.000 0.000 0.202 68 R C 0.093 176.112 176.300 -0.469 0.000 0.933 68 R CA 0.434 56.343 56.100 -0.317 0.000 1.054 68 R CB -0.006 30.036 30.300 -0.430 0.000 0.985 68 R HN 0.445 nan 8.270 nan 0.000 0.489 69 Y N 1.900 122.199 120.300 -0.002 0.000 2.518 69 Y HA 0.283 4.833 4.550 0.000 0.000 0.344 69 Y C 0.027 175.925 175.900 -0.003 0.000 0.982 69 Y CA -0.978 57.121 58.100 -0.002 0.000 1.234 69 Y CB 0.876 39.335 38.460 -0.002 0.000 1.114 69 Y HN 0.017 nan 8.280 nan 0.000 0.515 70 L N 3.709 124.970 121.223 0.063 0.000 2.312 70 L HA 0.847 5.187 4.340 0.000 0.000 0.281 70 L C 0.312 177.214 176.870 0.054 0.000 1.070 70 L CA 0.263 55.128 54.840 0.042 0.000 0.805 70 L CB 0.649 42.712 42.059 0.005 0.000 1.174 70 L HN 0.777 nan 8.230 nan 0.000 0.434 71 G N 3.471 112.296 108.800 0.042 0.000 2.846 71 G HA2 0.589 4.549 3.960 0.000 0.000 0.299 71 G HA3 0.589 4.549 3.960 0.000 0.000 0.299 71 G C -1.953 172.957 174.900 0.017 0.000 1.242 71 G CA -0.541 44.578 45.100 0.032 0.000 0.800 71 G HN 0.725 nan 8.290 nan 0.000 0.538 72 K N -0.436 119.970 120.400 0.009 0.000 2.562 72 K HA 0.595 4.915 4.320 0.000 0.000 0.267 72 K C -0.657 175.938 176.600 -0.009 0.000 0.938 72 K CA -0.918 55.369 56.287 -0.000 0.000 0.840 72 K CB 1.431 33.929 32.500 -0.002 0.000 1.390 72 K HN 0.459 nan 8.250 nan 0.000 0.428 73 R N 1.952 122.441 120.500 -0.018 0.000 2.643 73 R HA 0.263 4.603 4.340 0.000 0.000 0.270 73 R C -2.022 174.252 176.300 -0.043 0.000 1.061 73 R CA -1.564 54.515 56.100 -0.035 0.000 1.107 73 R CB -0.161 30.111 30.300 -0.047 0.000 0.999 73 R HN 0.706 nan 8.270 nan 0.000 0.460 74 P HA 0.011 nan 4.420 nan 0.000 0.268 74 P C -0.834 176.423 177.300 -0.072 0.000 1.205 74 P CA -0.076 62.992 63.100 -0.053 0.000 0.771 74 P CB 0.505 32.171 31.700 -0.055 0.000 0.858 75 D N 2.187 122.560 120.400 -0.044 0.000 2.382 75 D HA 0.268 4.909 4.640 0.000 0.000 0.245 75 D C 0.673 176.941 176.300 -0.054 0.000 1.120 75 D CA 0.438 54.420 54.000 -0.031 0.000 0.890 75 D CB 0.553 41.359 40.800 0.010 0.000 1.201 75 D HN 0.266 nan 8.370 nan 0.000 0.433 76 R N 0.924 121.381 120.500 -0.071 0.000 3.018 76 R HA 0.664 5.004 4.340 0.000 0.000 0.243 76 R C -0.685 175.632 176.300 0.029 0.000 1.315 76 R CA -1.059 54.977 56.100 -0.107 0.000 1.039 76 R CB 1.357 31.398 30.300 -0.431 0.000 1.315 76 R HN 0.237 nan 8.270 nan 0.000 0.492 77 K N 1.077 121.538 120.400 0.101 0.000 2.553 77 K HA 0.291 4.611 4.320 0.000 0.000 0.250 77 K C -1.707 175.080 176.600 0.311 0.000 0.953 77 K CA -0.763 55.569 56.287 0.075 0.000 0.800 77 K CB 1.279 33.672 32.500 -0.178 0.000 1.243 77 K HN 0.620 nan 8.250 nan 0.000 0.435 78 K N 2.043 122.597 120.400 0.256 0.000 2.259 78 K HA 0.790 5.110 4.320 0.000 0.000 0.252 78 K C -1.354 175.257 176.600 0.018 0.000 0.936 78 K CA -0.984 55.378 56.287 0.125 0.000 0.810 78 K CB 2.197 34.552 32.500 -0.243 0.000 1.143 78 K HN 0.431 nan 8.250 nan 0.000 0.427 79 A N 3.817 126.656 122.820 0.032 0.000 2.355 79 A HA 0.551 4.871 4.320 0.000 0.000 0.317 79 A C -1.055 176.569 177.584 0.066 0.000 1.094 79 A CA -1.010 51.048 52.037 0.035 0.000 0.764 79 A CB 1.208 20.233 19.000 0.041 0.000 1.230 79 A HN 0.817 nan 8.150 nan 0.000 0.448 80 I N 3.959 124.553 120.570 0.040 0.000 2.389 80 I HA 0.612 4.782 4.170 0.000 0.000 0.288 80 I C -0.625 175.542 176.117 0.084 0.000 0.999 80 I CA -0.615 60.720 61.300 0.057 0.000 1.129 80 I CB 1.231 39.216 38.000 -0.024 0.000 1.288 80 I HN 0.565 nan 8.210 nan 0.000 0.444 81 V N 4.897 124.906 119.914 0.158 0.000 2.713 81 V HA 0.618 4.738 4.120 0.000 0.000 0.307 81 V C -0.471 175.706 176.094 0.139 0.000 1.052 81 V CA -0.653 61.723 62.300 0.126 0.000 0.967 81 V CB 1.491 33.384 31.823 0.116 0.000 1.019 81 V HN 0.855 nan 8.190 nan 0.000 0.459 82 Q N 2.883 122.738 119.800 0.092 0.000 2.381 82 Q HA 0.570 4.910 4.340 0.000 0.000 0.263 82 Q C -0.719 175.334 176.000 0.088 0.000 1.030 82 Q CA -0.523 55.334 55.803 0.090 0.000 0.772 82 Q CB 1.281 30.050 28.738 0.050 0.000 1.232 82 Q HN 1.063 nan 8.270 nan 0.000 0.476 83 V N 1.592 121.584 119.914 0.130 0.000 2.834 83 V HA 0.821 4.941 4.120 0.000 0.000 0.301 83 V C 0.563 176.700 176.094 0.073 0.000 1.066 83 V CA -0.755 61.600 62.300 0.092 0.000 1.052 83 V CB 0.690 32.578 31.823 0.109 0.000 1.021 83 V HN 0.883 nan 8.190 nan 0.000 0.480 84 A N 4.920 127.769 122.820 0.047 0.000 2.555 84 A HA 0.386 4.706 4.320 0.000 0.000 0.233 84 A C -1.516 176.095 177.584 0.046 0.000 1.060 84 A CA -0.679 51.381 52.037 0.038 0.000 0.759 84 A CB -0.818 18.198 19.000 0.027 0.000 0.995 84 A HN 0.923 nan 8.150 nan 0.000 0.506 85 P HA 0.109 nan 4.420 nan 0.000 0.263 85 P C 1.036 178.359 177.300 0.039 0.000 1.175 85 P CA 1.486 64.609 63.100 0.039 0.000 0.761 85 P CB 0.626 32.342 31.700 0.028 0.000 0.794 86 G N 2.083 110.909 108.800 0.044 0.000 2.579 86 G HA2 -0.244 3.716 3.960 0.000 0.000 0.222 86 G HA3 -0.244 3.716 3.960 0.000 0.000 0.222 86 G C 0.373 175.301 174.900 0.048 0.000 1.201 86 G CA 0.027 45.151 45.100 0.040 0.000 0.710 86 G HN 0.623 nan 8.290 nan 0.000 0.516 87 Q N 1.111 120.940 119.800 0.048 0.000 2.793 87 Q HA 0.454 4.794 4.340 0.000 0.000 0.220 87 Q C 0.277 176.318 176.000 0.069 0.000 1.123 87 Q CA 1.045 56.875 55.803 0.044 0.000 1.073 87 Q CB 0.129 28.887 28.738 0.033 0.000 1.315 87 Q HN 0.778 nan 8.270 nan 0.000 0.619 88 K N -1.050 119.366 120.400 0.028 0.000 2.609 88 K HA 0.289 4.609 4.320 0.000 0.000 0.261 88 K C -1.693 174.811 176.600 -0.161 0.000 0.945 88 K CA -0.717 55.583 56.287 0.022 0.000 0.898 88 K CB 0.253 32.817 32.500 0.106 0.000 1.349 88 K HN 0.262 nan 8.250 nan 0.000 0.420 89 I N 3.457 123.684 120.570 -0.571 0.000 2.517 89 I HA -0.034 4.136 4.170 0.000 0.000 0.285 89 I C 1.529 177.531 176.117 -0.193 0.000 1.106 89 I CA 0.291 61.319 61.300 -0.453 0.000 1.402 89 I CB 0.601 38.066 38.000 -0.892 0.000 1.399 89 I HN 0.655 nan 8.210 nan 0.000 0.535 90 E N 5.025 125.214 120.200 -0.018 0.000 2.021 90 E HA -0.115 4.235 4.350 0.000 0.000 0.189 90 E C 2.202 178.813 176.600 0.018 0.000 0.980 90 E CA 1.401 57.800 56.400 -0.003 0.000 0.803 90 E CB -0.439 29.267 29.700 0.010 0.000 0.766 90 E HN 0.752 nan 8.360 nan 0.000 0.449 91 A N 1.365 124.237 122.820 0.087 0.000 2.023 91 A HA -0.194 4.126 4.320 0.000 0.000 0.223 91 A C 1.991 179.630 177.584 0.091 0.000 1.180 91 A CA 1.318 53.419 52.037 0.107 0.000 0.659 91 A CB -0.780 18.332 19.000 0.186 0.000 0.817 91 A HN 0.223 nan 8.150 nan 0.000 0.466 92 L N 0.184 121.428 121.223 0.036 0.000 2.805 92 L HA 0.145 4.485 4.340 0.000 0.000 0.237 92 L C -0.481 176.280 176.870 -0.181 0.000 1.252 92 L CA -0.361 54.440 54.840 -0.064 0.000 1.064 92 L CB -0.094 41.863 42.059 -0.171 0.000 1.361 92 L HN 0.168 nan 8.230 nan 0.000 0.474 93 E N 0.652 120.804 120.200 -0.079 0.000 2.113 93 E HA 0.567 4.917 4.350 0.000 0.000 0.273 93 E C 0.667 177.254 176.600 -0.020 0.000 0.924 93 E CA 0.183 56.542 56.400 -0.069 0.000 0.764 93 E CB 1.782 31.456 29.700 -0.043 0.000 1.104 93 E HN 0.300 nan 8.360 nan 0.000 0.406 94 G N 1.318 110.109 108.800 -0.014 0.000 2.475 94 G HA2 0.160 4.120 3.960 0.000 0.000 0.198 94 G HA3 0.160 4.120 3.960 0.000 0.000 0.198 94 G C -0.006 174.837 174.900 -0.095 0.000 2.226 94 G CA 0.254 45.334 45.100 -0.034 0.000 1.626 94 G HN 1.079 nan 8.290 nan 0.000 0.534 95 L N 0.000 121.197 121.223 -0.044 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502