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 2ao9_1_I DATA FIRST_RESID 23 DATA SEQUENCE KLTAKQIQAA YLLVENELXX XXXXXKRTQD EMANELGINR TTLWEWRXXX DATA SEQUENCE XXFIAFKSEV ADSFLAEKRE QVYSKLMQLI LGPQPSVKAM QLYMQRFGLL DATA SEQUENCE TDKKVIEGDL G 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.517 176.600 -0.138 0.000 0.988 23 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 23 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 24 L N 0.476 121.583 121.223 -0.193 0.000 2.323 24 L HA 0.517 4.857 4.340 0.000 0.000 0.265 24 L C 0.669 177.455 176.870 -0.140 0.000 1.012 24 L CA -0.508 54.218 54.840 -0.191 0.000 0.820 24 L CB 1.598 43.474 42.059 -0.305 0.000 1.334 24 L HN 0.852 nan 8.230 nan 0.000 0.427 25 T N -1.694 112.800 114.554 -0.100 0.000 2.813 25 T HA 0.407 4.757 4.350 0.000 0.000 0.297 25 T C 1.235 175.905 174.700 -0.050 0.000 1.036 25 T CA -0.007 62.057 62.100 -0.061 0.000 1.044 25 T CB 0.970 69.816 68.868 -0.036 0.000 0.993 25 T HN 0.665 nan 8.240 nan 0.000 0.535 26 A N 1.458 124.265 122.820 -0.021 0.000 1.908 26 A HA -0.076 4.244 4.320 0.000 0.000 0.218 26 A C 2.314 179.917 177.584 0.032 0.000 1.181 26 A CA 1.719 53.758 52.037 0.004 0.000 0.627 26 A CB -0.870 18.137 19.000 0.011 0.000 0.818 26 A HN 0.826 nan 8.150 nan 0.000 0.445 27 K N -0.205 120.214 120.400 0.031 0.000 2.148 27 K HA -0.064 4.256 4.320 0.000 0.000 0.204 27 K C 2.228 178.867 176.600 0.065 0.000 1.050 27 K CA 1.474 57.794 56.287 0.054 0.000 0.942 27 K CB -0.232 32.297 32.500 0.049 0.000 0.724 27 K HN 0.668 nan 8.250 nan 0.000 0.446 28 Q N -0.164 119.653 119.800 0.028 0.000 2.079 28 Q HA -0.067 4.274 4.340 0.000 0.000 0.200 28 Q C 1.987 178.018 176.000 0.052 0.000 0.974 28 Q CA 1.295 57.108 55.803 0.017 0.000 0.840 28 Q CB -0.093 28.613 28.738 -0.054 0.000 0.898 28 Q HN 0.296 nan 8.270 nan 0.000 0.430 29 I N 0.572 121.157 120.570 0.024 0.000 2.252 29 I HA -0.296 3.874 4.170 0.000 0.000 0.245 29 I C 2.359 178.681 176.117 0.343 0.000 1.102 29 I CA 1.234 62.606 61.300 0.121 0.000 1.385 29 I CB -0.209 37.810 38.000 0.032 0.000 1.064 29 I HN 0.224 nan 8.210 nan 0.000 0.414 30 Q N 0.520 120.465 119.800 0.241 0.000 2.084 30 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 30 Q C 2.487 178.627 176.000 0.234 0.000 0.978 30 Q CA 1.652 57.603 55.803 0.247 0.000 0.844 30 Q CB -0.273 28.552 28.738 0.146 0.000 0.898 30 Q HN 0.592 nan 8.270 nan 0.000 0.426 31 A N 0.965 123.894 122.820 0.181 0.000 1.933 31 A HA -0.103 4.217 4.320 0.000 0.000 0.218 31 A C 2.230 179.910 177.584 0.160 0.000 1.175 31 A CA 1.539 53.674 52.037 0.163 0.000 0.628 31 A CB -0.589 18.503 19.000 0.152 0.000 0.814 31 A HN 0.395 nan 8.150 nan 0.000 0.444 32 A N -1.347 121.573 122.820 0.166 0.000 1.854 32 A HA -0.003 4.317 4.320 0.000 0.000 0.214 32 A C 2.059 179.635 177.584 -0.013 0.000 1.192 32 A CA 1.414 53.493 52.037 0.070 0.000 0.611 32 A CB -0.853 18.231 19.000 0.140 0.000 0.832 32 A HN 0.505 nan 8.150 nan 0.000 0.442 33 Y N -0.633 119.742 120.300 0.125 0.000 2.165 33 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 33 Y C 2.252 178.187 175.900 0.058 0.000 1.155 33 Y CA 1.638 59.819 58.100 0.135 0.000 1.164 33 Y CB -0.514 38.084 38.460 0.229 0.000 0.978 33 Y HN 0.331 nan 8.280 nan 0.000 0.513 34 L N -0.605 120.752 121.223 0.222 0.000 2.017 34 L HA -0.169 4.171 4.340 0.000 0.000 0.208 34 L C 2.291 179.185 176.870 0.041 0.000 1.073 34 L CA 1.441 56.360 54.840 0.131 0.000 0.745 34 L CB -0.769 41.366 42.059 0.127 0.000 0.894 34 L HN 0.290 nan 8.230 nan 0.000 0.432 35 L N -1.753 119.480 121.223 0.016 0.000 2.027 35 L HA -0.146 4.194 4.340 0.000 0.000 0.206 35 L C 2.292 179.085 176.870 -0.127 0.000 1.074 35 L CA 1.275 56.103 54.840 -0.020 0.000 0.745 35 L CB -0.234 41.840 42.059 0.025 0.000 0.898 35 L HN 0.057 nan 8.230 nan 0.000 0.433 36 V N 0.074 119.829 119.914 -0.265 0.000 2.407 36 V HA -0.294 3.827 4.120 0.000 0.000 0.248 36 V C 2.396 178.175 176.094 -0.526 0.000 1.055 36 V CA 2.015 64.037 62.300 -0.464 0.000 1.049 36 V CB -0.620 30.769 31.823 -0.723 0.000 0.662 36 V HN 0.512 nan 8.190 nan 0.000 0.455 37 E N 0.081 120.000 120.200 -0.469 0.000 2.171 37 E HA -0.312 4.038 4.350 0.000 0.000 0.197 37 E C 2.018 178.574 176.600 -0.073 0.000 0.997 37 E CA 1.606 57.902 56.400 -0.174 0.000 0.810 37 E CB -0.294 29.434 29.700 0.047 0.000 0.738 37 E HN 0.648 nan 8.360 nan 0.000 0.467 38 N N 0.227 118.881 118.700 -0.077 0.000 2.149 38 N HA -0.171 4.569 4.740 0.000 0.000 0.188 38 N C 1.507 176.996 175.510 -0.034 0.000 1.019 38 N CA 1.168 54.198 53.050 -0.034 0.000 0.857 38 N CB 0.259 38.734 38.487 -0.020 0.000 0.997 38 N HN 0.116 nan 8.380 nan 0.000 0.426 39 E N -0.919 119.241 120.200 -0.067 0.000 2.290 39 E HA 0.158 4.508 4.350 0.000 0.000 0.197 39 E C 0.331 176.909 176.600 -0.036 0.000 0.948 39 E CA 0.195 56.567 56.400 -0.048 0.000 0.895 39 E CB 0.691 30.356 29.700 -0.059 0.000 0.865 39 E HN 0.330 nan 8.360 nan 0.000 0.486 49 R N 1.069 121.580 120.500 0.018 0.000 2.538 49 R HA 0.275 4.615 4.340 0.000 0.000 0.292 49 R C -0.569 175.744 176.300 0.021 0.000 1.008 49 R CA -0.663 55.450 56.100 0.021 0.000 0.896 49 R CB 2.056 32.372 30.300 0.026 0.000 1.187 49 R HN 0.843 nan 8.270 nan 0.000 0.440 50 T N -0.686 113.879 114.554 0.019 0.000 2.726 50 T HA 0.018 4.369 4.350 0.000 0.000 0.294 50 T C 1.295 176.009 174.700 0.024 0.000 1.013 50 T CA -0.625 61.486 62.100 0.018 0.000 0.996 50 T CB 0.789 69.665 68.868 0.013 0.000 1.016 50 T HN 0.377 nan 8.240 nan 0.000 0.529 51 Q N 0.370 120.186 119.800 0.026 0.000 2.045 51 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 51 Q C 1.968 177.984 176.000 0.028 0.000 0.991 51 Q CA 2.307 58.131 55.803 0.035 0.000 0.851 51 Q CB -0.714 28.046 28.738 0.036 0.000 0.911 51 Q HN 0.878 nan 8.270 nan 0.000 0.418 52 D N 0.276 120.685 120.400 0.015 0.000 2.149 52 D HA -0.114 4.526 4.640 0.000 0.000 0.201 52 D C 1.655 177.962 176.300 0.012 0.000 0.972 52 D CA 0.861 54.865 54.000 0.007 0.000 0.835 52 D CB 0.102 40.900 40.800 -0.003 0.000 0.966 52 D HN 0.261 nan 8.370 nan 0.000 0.476 53 E N -0.427 119.783 120.200 0.015 0.000 2.058 53 E HA -0.191 4.159 4.350 0.000 0.000 0.194 53 E C 2.292 178.909 176.600 0.028 0.000 0.997 53 E CA 0.960 57.372 56.400 0.019 0.000 0.801 53 E CB -0.102 29.610 29.700 0.019 0.000 0.746 53 E HN 0.415 nan 8.360 nan 0.000 0.450 54 M N 0.074 119.695 119.600 0.035 0.000 2.117 54 M HA -0.136 4.344 4.480 0.000 0.000 0.262 54 M C 2.545 178.878 176.300 0.054 0.000 1.065 54 M CA 1.275 56.605 55.300 0.050 0.000 1.114 54 M CB -0.329 32.307 32.600 0.060 0.000 1.361 54 M HN 0.102 nan 8.290 nan 0.000 0.408 55 A N 0.489 123.332 122.820 0.038 0.000 1.933 55 A HA -0.172 4.148 4.320 0.000 0.000 0.218 55 A C 1.965 179.560 177.584 0.018 0.000 1.175 55 A CA 1.756 53.806 52.037 0.021 0.000 0.628 55 A CB -0.770 18.228 19.000 -0.004 0.000 0.814 55 A HN 0.458 nan 8.150 nan 0.000 0.444 56 N N -0.437 118.274 118.700 0.019 0.000 2.216 56 N HA -0.102 4.638 4.740 0.000 0.000 0.183 56 N C 1.694 177.221 175.510 0.028 0.000 1.017 56 N CA 0.979 54.039 53.050 0.017 0.000 0.861 56 N CB -0.207 38.288 38.487 0.013 0.000 0.986 56 N HN 0.453 nan 8.380 nan 0.000 0.428 57 E N 0.749 120.971 120.200 0.037 0.000 2.077 57 E HA -0.089 4.261 4.350 0.000 0.000 0.193 57 E C 2.023 178.658 176.600 0.058 0.000 0.989 57 E CA 0.552 56.980 56.400 0.046 0.000 0.800 57 E CB -0.119 29.612 29.700 0.052 0.000 0.746 57 E HN 0.393 nan 8.360 nan 0.000 0.452 58 L N -0.435 120.831 121.223 0.070 0.000 2.376 58 L HA -0.025 4.315 4.340 0.000 0.000 0.219 58 L C 1.425 178.341 176.870 0.078 0.000 1.133 58 L CA 0.663 55.559 54.840 0.094 0.000 0.816 58 L CB -0.326 41.811 42.059 0.131 0.000 0.933 58 L HN 0.241 nan 8.230 nan 0.000 0.449 59 G N 1.392 110.222 108.800 0.050 0.000 2.198 59 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 59 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 59 G C 0.111 175.027 174.900 0.027 0.000 1.042 59 G CA 0.604 45.726 45.100 0.036 0.000 0.791 59 G HN 0.498 nan 8.290 nan 0.000 0.502 60 I N -3.774 116.801 120.570 0.008 0.000 2.957 60 I HA 0.631 4.801 4.170 0.000 0.000 0.310 60 I C 0.172 176.243 176.117 -0.078 0.000 1.063 60 I CA -1.604 59.669 61.300 -0.045 0.000 1.033 60 I CB 1.639 39.581 38.000 -0.097 0.000 1.230 60 I HN -0.007 nan 8.210 nan 0.000 0.447 61 N N 1.804 120.434 118.700 -0.117 0.000 2.482 61 N HA 0.169 4.909 4.740 0.000 0.000 0.260 61 N C 0.666 176.106 175.510 -0.117 0.000 1.236 61 N CA -0.161 52.829 53.050 -0.100 0.000 0.938 61 N CB 1.269 39.700 38.487 -0.094 0.000 1.128 61 N HN 0.640 nan 8.380 nan 0.000 0.448 62 R N 0.373 120.829 120.500 -0.072 0.000 2.081 62 R HA -0.103 4.237 4.340 0.000 0.000 0.235 62 R C 1.838 178.115 176.300 -0.038 0.000 1.131 62 R CA 1.782 57.850 56.100 -0.053 0.000 0.960 62 R CB -0.331 29.944 30.300 -0.041 0.000 0.856 62 R HN 0.624 nan 8.270 nan 0.000 0.436 63 T N 0.121 114.656 114.554 -0.032 0.000 2.746 63 T HA -0.115 4.235 4.350 0.000 0.000 0.267 63 T C 1.836 176.536 174.700 0.002 0.000 1.039 63 T CA 1.826 63.962 62.100 0.060 0.000 1.142 63 T CB -0.348 68.550 68.868 0.051 0.000 0.866 63 T HN 0.325 nan 8.240 nan 0.000 0.444 64 T N 2.397 116.816 114.554 -0.223 0.000 2.759 64 T HA -0.038 4.312 4.350 0.000 0.000 0.269 64 T C 1.890 176.078 174.700 -0.853 0.000 1.042 64 T CA 0.768 62.520 62.100 -0.581 0.000 1.140 64 T CB -0.487 67.970 68.868 -0.685 0.000 0.864 64 T HN 0.114 nan 8.240 nan 0.000 0.455 65 L N 0.015 120.940 121.223 -0.496 0.000 2.046 65 L HA 0.014 4.354 4.340 0.000 0.000 0.208 65 L C 2.174 178.995 176.870 -0.081 0.000 1.077 65 L CA 1.532 56.202 54.840 -0.283 0.000 0.747 65 L CB -0.566 41.447 42.059 -0.076 0.000 0.896 65 L HN 0.484 nan 8.230 nan 0.000 0.432 66 W N 0.626 121.820 121.300 -0.177 0.000 2.358 66 W HA -0.159 4.501 4.660 0.000 0.000 0.303 66 W C 2.201 178.672 176.519 -0.080 0.000 1.208 66 W CA 1.659 58.951 57.345 -0.089 0.000 1.274 66 W CB -0.113 29.299 29.460 -0.079 0.000 1.138 66 W HN 0.139 nan 8.180 nan 0.000 0.515 67 E N -0.280 119.638 120.200 -0.470 0.000 2.051 67 E HA -0.229 4.121 4.350 0.000 0.000 0.192 67 E C 1.940 178.347 176.600 -0.321 0.000 0.991 67 E CA 1.789 57.811 56.400 -0.630 0.000 0.799 67 E CB -1.213 28.223 29.700 -0.441 0.000 0.748 67 E HN 0.398 nan 8.360 nan 0.000 0.449 68 W N 1.769 122.831 121.300 -0.396 0.000 2.355 68 W HA -0.038 4.623 4.660 0.000 0.000 0.309 68 W C 1.587 177.947 176.519 -0.265 0.000 1.206 68 W CA 0.215 57.220 57.345 -0.566 0.000 1.284 68 W CB -0.976 27.799 29.460 -1.143 0.000 1.145 68 W HN -0.029 nan 8.180 nan 0.000 0.502 76 I N 2.099 122.625 120.570 -0.074 0.000 2.426 76 I HA 0.441 4.611 4.170 0.000 0.000 0.282 76 I C 0.702 176.753 176.117 -0.110 0.000 1.064 76 I CA 0.939 62.136 61.300 -0.172 0.000 2.047 76 I CB -0.551 37.394 38.000 -0.092 0.000 1.497 76 I HN 0.335 nan 8.210 nan 0.000 0.899 77 A N 2.617 125.371 122.820 -0.109 0.000 1.761 77 A HA 0.202 4.522 4.320 0.000 0.000 0.168 77 A C 1.329 178.896 177.584 -0.028 0.000 1.884 77 A CA -0.129 51.881 52.037 -0.044 0.000 1.217 77 A CB -0.601 18.401 19.000 0.004 0.000 0.934 77 A HN 0.336 nan 8.150 nan 0.000 0.682 78 F N 1.460 121.328 119.950 -0.137 0.000 2.113 78 F HA 0.030 4.557 4.527 0.000 0.000 0.297 78 F C 2.129 177.809 175.800 -0.201 0.000 1.103 78 F CA 2.354 60.267 58.000 -0.146 0.000 1.248 78 F CB -0.073 38.849 39.000 -0.130 0.000 0.999 78 F HN 0.225 nan 8.300 nan 0.000 0.475 79 K N -0.295 119.951 120.400 -0.257 0.000 2.113 79 K HA -0.184 4.136 4.320 0.000 0.000 0.208 79 K C 2.313 178.671 176.600 -0.404 0.000 1.047 79 K CA 1.662 57.708 56.287 -0.402 0.000 0.928 79 K CB -0.384 31.874 32.500 -0.403 0.000 0.716 79 K HN 0.260 nan 8.250 nan 0.000 0.446 80 S N 0.508 116.018 115.700 -0.317 0.000 2.383 80 S HA -0.127 4.343 4.470 0.000 0.000 0.227 80 S C 1.621 176.086 174.600 -0.225 0.000 1.026 80 S CA 1.258 59.313 58.200 -0.242 0.000 0.981 80 S CB -0.134 62.958 63.200 -0.179 0.000 0.818 80 S HN 0.358 nan 8.310 nan 0.000 0.472 81 E N 1.372 121.412 120.200 -0.265 0.000 2.106 81 E HA -0.102 4.248 4.350 0.000 0.000 0.192 81 E C 2.008 178.439 176.600 -0.281 0.000 0.984 81 E CA 1.374 57.629 56.400 -0.241 0.000 0.806 81 E CB -0.333 29.231 29.700 -0.226 0.000 0.750 81 E HN 0.408 nan 8.360 nan 0.000 0.458 82 V N -1.194 118.436 119.914 -0.474 0.000 2.515 82 V HA -0.066 4.054 4.120 0.000 0.000 0.250 82 V C 2.213 178.320 176.094 0.021 0.000 1.058 82 V CA 1.697 63.806 62.300 -0.317 0.000 1.064 82 V CB -0.982 30.440 31.823 -0.668 0.000 0.675 82 V HN 0.275 nan 8.190 nan 0.000 0.461 83 A N 0.641 123.362 122.820 -0.164 0.000 1.877 83 A HA -0.206 4.114 4.320 0.000 0.000 0.216 83 A C 1.990 179.574 177.584 -0.000 0.000 1.186 83 A CA 2.012 53.975 52.037 -0.124 0.000 0.620 83 A CB -0.917 17.971 19.000 -0.185 0.000 0.822 83 A HN 0.562 nan 8.150 nan 0.000 0.443 84 D N -0.593 119.782 120.400 -0.041 0.000 2.117 84 D HA -0.110 4.530 4.640 0.000 0.000 0.197 84 D C 2.253 178.558 176.300 0.009 0.000 0.987 84 D CA 1.559 55.545 54.000 -0.024 0.000 0.829 84 D CB -0.335 40.434 40.800 -0.051 0.000 0.961 84 D HN 0.402 nan 8.370 nan 0.000 0.460 85 S N -0.683 115.030 115.700 0.021 0.000 2.368 85 S HA -0.145 4.325 4.470 0.000 0.000 0.225 85 S C 1.901 176.520 174.600 0.031 0.000 1.030 85 S CA 0.693 58.903 58.200 0.018 0.000 0.999 85 S CB -0.350 62.855 63.200 0.008 0.000 0.844 85 S HN 0.079 nan 8.310 nan 0.000 0.459 86 F N 1.085 121.003 119.950 -0.054 0.000 2.102 86 F HA 0.004 4.531 4.527 0.000 0.000 0.298 86 F C 2.078 177.853 175.800 -0.042 0.000 1.105 86 F CA 1.043 59.023 58.000 -0.032 0.000 1.239 86 F CB -0.680 38.302 39.000 -0.031 0.000 0.991 86 F HN 0.236 nan 8.300 nan 0.000 0.474 87 L N -0.146 121.155 121.223 0.130 0.000 2.056 87 L HA -0.102 4.238 4.340 0.000 0.000 0.207 87 L C 2.475 179.337 176.870 -0.014 0.000 1.078 87 L CA 1.730 56.595 54.840 0.041 0.000 0.749 87 L CB -1.043 41.026 42.059 0.018 0.000 0.901 87 L HN 0.078 nan 8.230 nan 0.000 0.433 88 A N -1.120 121.686 122.820 -0.024 0.000 1.908 88 A HA -0.260 4.060 4.320 0.000 0.000 0.218 88 A C 2.305 179.837 177.584 -0.085 0.000 1.181 88 A CA 1.877 53.880 52.037 -0.058 0.000 0.627 88 A CB -0.672 18.299 19.000 -0.049 0.000 0.818 88 A HN 0.509 nan 8.150 nan 0.000 0.445 89 E N 0.003 120.151 120.200 -0.087 0.000 2.338 89 E HA -0.135 4.215 4.350 0.000 0.000 0.197 89 E C 0.676 177.213 176.600 -0.105 0.000 1.007 89 E CA 0.684 57.017 56.400 -0.110 0.000 0.849 89 E CB -0.031 29.575 29.700 -0.156 0.000 0.774 89 E HN 0.357 nan 8.360 nan 0.000 0.506 90 K N 0.599 120.946 120.400 -0.089 0.000 2.505 90 K HA 0.015 4.335 4.320 0.000 0.000 0.192 90 K C 1.659 178.175 176.600 -0.140 0.000 1.025 90 K CA -0.067 56.170 56.287 -0.083 0.000 1.086 90 K CB -0.129 32.346 32.500 -0.043 0.000 0.840 90 K HN 0.127 nan 8.250 nan 0.000 0.514 91 R N 1.788 122.164 120.500 -0.207 0.000 2.112 91 R HA -0.229 4.111 4.340 0.000 0.000 0.242 91 R C 1.157 177.158 176.300 -0.498 0.000 1.137 91 R CA 2.201 58.058 56.100 -0.405 0.000 0.944 91 R CB 0.159 30.183 30.300 -0.459 0.000 0.857 91 R HN 0.165 nan 8.270 nan 0.000 0.435 92 E N 0.294 120.331 120.200 -0.272 0.000 2.150 92 E HA -0.183 4.167 4.350 0.000 0.000 0.193 92 E C 1.992 178.578 176.600 -0.023 0.000 0.985 92 E CA 1.240 57.574 56.400 -0.111 0.000 0.814 92 E CB -0.213 29.480 29.700 -0.011 0.000 0.752 92 E HN 0.518 nan 8.360 nan 0.000 0.466 93 Q N 0.405 120.177 119.800 -0.047 0.000 2.119 93 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 93 Q C 2.248 178.257 176.000 0.015 0.000 0.972 93 Q CA 1.373 57.173 55.803 -0.005 0.000 0.847 93 Q CB -0.082 28.648 28.738 -0.013 0.000 0.903 93 Q HN 0.196 nan 8.270 nan 0.000 0.433 94 V N 0.156 120.056 119.914 -0.024 0.000 2.307 94 V HA -0.254 3.866 4.120 0.000 0.000 0.245 94 V C 1.941 178.135 176.094 0.166 0.000 1.045 94 V CA 1.588 63.905 62.300 0.028 0.000 1.024 94 V CB -0.695 31.111 31.823 -0.029 0.000 0.651 94 V HN 0.333 nan 8.190 nan 0.000 0.449 95 Y N 0.390 120.709 120.300 0.031 0.000 2.207 95 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 95 Y C 2.967 178.906 175.900 0.065 0.000 1.156 95 Y CA 1.219 59.353 58.100 0.056 0.000 1.182 95 Y CB -1.246 37.251 38.460 0.062 0.000 0.979 95 Y HN 0.295 nan 8.280 nan 0.000 0.521 96 S N -0.153 115.674 115.700 0.211 0.000 2.356 96 S HA -0.157 4.313 4.470 0.000 0.000 0.223 96 S C 2.154 176.815 174.600 0.102 0.000 1.032 96 S CA 1.210 59.489 58.200 0.131 0.000 1.005 96 S CB -0.025 63.228 63.200 0.089 0.000 0.867 96 S HN 0.263 nan 8.310 nan 0.000 0.449 97 K N 0.918 121.374 120.400 0.094 0.000 2.097 97 K HA -0.045 4.276 4.320 0.000 0.000 0.206 97 K C 2.099 178.748 176.600 0.081 0.000 1.049 97 K CA 0.866 57.197 56.287 0.073 0.000 0.933 97 K CB -1.045 31.492 32.500 0.061 0.000 0.717 97 K HN 0.407 nan 8.250 nan 0.000 0.442 98 L N 0.999 122.291 121.223 0.115 0.000 2.012 98 L HA -0.153 4.187 4.340 0.000 0.000 0.210 98 L C 2.247 179.171 176.870 0.089 0.000 1.073 98 L CA 1.629 56.537 54.840 0.113 0.000 0.748 98 L CB -0.368 41.786 42.059 0.157 0.000 0.891 98 L HN 0.075 nan 8.230 nan 0.000 0.431 99 M N -1.111 118.546 119.600 0.095 0.000 2.175 99 M HA -0.193 4.287 4.480 0.000 0.000 0.264 99 M C 2.262 178.580 176.300 0.029 0.000 1.063 99 M CA 1.502 56.835 55.300 0.054 0.000 1.119 99 M CB -1.148 31.490 32.600 0.063 0.000 1.377 99 M HN 0.425 nan 8.290 nan 0.000 0.415 100 Q N -0.123 119.701 119.800 0.040 0.000 2.124 100 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 100 Q C 2.184 178.196 176.000 0.019 0.000 0.977 100 Q CA 1.100 56.919 55.803 0.027 0.000 0.850 100 Q CB -0.152 28.604 28.738 0.031 0.000 0.901 100 Q HN 0.479 nan 8.270 nan 0.000 0.429 101 L N 0.081 121.320 121.223 0.026 0.000 2.056 101 L HA -0.177 4.163 4.340 0.000 0.000 0.207 101 L C 2.263 179.138 176.870 0.008 0.000 1.078 101 L CA 0.892 55.743 54.840 0.020 0.000 0.749 101 L CB -0.334 41.742 42.059 0.029 0.000 0.901 101 L HN 0.265 nan 8.230 nan 0.000 0.433 102 I N -0.295 120.276 120.570 0.002 0.000 2.226 102 I HA -0.291 3.879 4.170 0.000 0.000 0.245 102 I C 2.003 178.102 176.117 -0.031 0.000 1.100 102 I CA 1.423 62.708 61.300 -0.024 0.000 1.374 102 I CB -0.047 37.918 38.000 -0.059 0.000 1.057 102 I HN 0.228 nan 8.210 nan 0.000 0.413 103 L N -0.141 121.068 121.223 -0.024 0.000 2.607 103 L HA 0.252 4.592 4.340 0.000 0.000 0.228 103 L C 1.446 178.308 176.870 -0.013 0.000 1.123 103 L CA -0.384 54.441 54.840 -0.024 0.000 0.890 103 L CB -0.466 41.579 42.059 -0.024 0.000 1.103 103 L HN 0.156 nan 8.230 nan 0.000 0.468 104 G N 0.820 109.617 108.800 -0.006 0.000 2.611 104 G HA2 0.130 4.090 3.960 0.000 0.000 0.273 104 G HA3 0.130 4.090 3.960 0.000 0.000 0.273 104 G C -1.440 173.458 174.900 -0.003 0.000 1.305 104 G CA -0.535 44.564 45.100 -0.001 0.000 1.010 104 G HN -0.014 nan 8.290 nan 0.000 0.509 105 P HA -0.025 nan 4.420 nan 0.000 0.226 105 P C 0.226 177.525 177.300 -0.002 0.000 1.153 105 P CA 0.940 64.039 63.100 -0.002 0.000 0.777 105 P CB 0.387 32.086 31.700 -0.000 0.000 0.794 106 Q N 0.494 120.293 119.800 -0.001 0.000 2.849 106 Q HA 0.330 4.670 4.340 0.000 0.000 0.289 106 Q C -2.487 173.513 176.000 -0.001 0.000 1.012 106 Q CA -1.897 53.906 55.803 -0.000 0.000 0.899 106 Q CB 0.631 29.370 28.738 0.002 0.000 1.235 106 Q HN 0.157 nan 8.270 nan 0.000 0.457 107 P HA -0.099 nan 4.420 nan 0.000 0.262 107 P C -0.411 176.888 177.300 -0.003 0.000 1.182 107 P CA 0.295 63.390 63.100 -0.008 0.000 0.761 107 P CB 0.836 32.527 31.700 -0.015 0.000 0.795 108 S N 2.963 118.664 115.700 0.001 0.000 2.411 108 S HA 0.104 4.574 4.470 0.000 0.000 0.294 108 S C 1.144 175.749 174.600 0.009 0.000 1.115 108 S CA -0.669 57.536 58.200 0.008 0.000 1.071 108 S CB 0.203 63.412 63.200 0.015 0.000 0.967 108 S HN 0.279 nan 8.310 nan 0.000 0.488 109 V N 5.702 125.621 119.914 0.009 0.000 2.427 109 V HA -0.049 4.072 4.120 0.000 0.000 0.248 109 V C 2.395 178.502 176.094 0.021 0.000 1.051 109 V CA 2.403 64.710 62.300 0.011 0.000 1.048 109 V CB -0.526 31.302 31.823 0.009 0.000 0.666 109 V HN 0.915 nan 8.190 nan 0.000 0.456 110 K N 1.307 121.720 120.400 0.022 0.000 2.097 110 K HA -0.019 4.301 4.320 0.000 0.000 0.206 110 K C 1.988 178.611 176.600 0.038 0.000 1.049 110 K CA 2.077 58.380 56.287 0.027 0.000 0.933 110 K CB -0.888 31.626 32.500 0.022 0.000 0.717 110 K HN 0.474 nan 8.250 nan 0.000 0.442 111 A N 0.655 123.499 122.820 0.040 0.000 1.933 111 A HA -0.123 4.197 4.320 0.000 0.000 0.218 111 A C 2.221 179.855 177.584 0.084 0.000 1.175 111 A CA 1.901 53.973 52.037 0.058 0.000 0.628 111 A CB -0.529 18.501 19.000 0.049 0.000 0.814 111 A HN 0.422 nan 8.150 nan 0.000 0.444 112 M N -1.112 118.523 119.600 0.057 0.000 2.117 112 M HA -0.239 4.241 4.480 0.000 0.000 0.262 112 M C 2.479 178.849 176.300 0.116 0.000 1.065 112 M CA 2.068 57.408 55.300 0.067 0.000 1.114 112 M CB -0.448 32.162 32.600 0.016 0.000 1.361 112 M HN 0.648 nan 8.290 nan 0.000 0.408 113 Q N 1.094 120.940 119.800 0.077 0.000 2.077 113 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 113 Q C 1.958 178.002 176.000 0.074 0.000 0.989 113 Q CA 1.652 57.495 55.803 0.068 0.000 0.853 113 Q CB -0.148 28.615 28.738 0.042 0.000 0.907 113 Q HN 0.542 nan 8.270 nan 0.000 0.418 114 L N -0.570 120.695 121.223 0.069 0.000 2.056 114 L HA -0.187 4.153 4.340 0.000 0.000 0.207 114 L C 2.430 179.315 176.870 0.026 0.000 1.078 114 L CA 1.367 56.229 54.840 0.037 0.000 0.749 114 L CB -0.750 41.333 42.059 0.039 0.000 0.901 114 L HN 0.373 nan 8.230 nan 0.000 0.433 115 Y N 0.730 121.021 120.300 -0.015 0.000 2.081 115 Y HA -0.340 4.210 4.550 0.000 0.000 0.280 115 Y C 2.694 178.636 175.900 0.070 0.000 1.163 115 Y CA 1.950 60.055 58.100 0.008 0.000 1.135 115 Y CB -0.140 38.348 38.460 0.046 0.000 0.970 115 Y HN 0.026 nan 8.280 nan 0.000 0.498 116 M N -0.321 119.446 119.600 0.278 0.000 2.175 116 M HA -0.268 4.212 4.480 0.000 0.000 0.264 116 M C 2.222 178.557 176.300 0.057 0.000 1.063 116 M CA 1.839 57.266 55.300 0.211 0.000 1.119 116 M CB -0.297 32.416 32.600 0.187 0.000 1.377 116 M HN 0.350 nan 8.290 nan 0.000 0.415 117 Q N -0.432 119.367 119.800 -0.001 0.000 2.124 117 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 117 Q C 2.024 177.931 176.000 -0.155 0.000 0.977 117 Q CA 1.265 57.037 55.803 -0.051 0.000 0.850 117 Q CB -0.193 28.522 28.738 -0.039 0.000 0.901 117 Q HN 0.261 nan 8.270 nan 0.000 0.429 118 R N 0.342 120.656 120.500 -0.311 0.000 2.105 118 R HA -0.141 4.199 4.340 0.000 0.000 0.239 118 R C 0.813 176.664 176.300 -0.748 0.000 1.135 118 R CA 1.568 57.300 56.100 -0.613 0.000 0.967 118 R CB -0.204 29.500 30.300 -0.995 0.000 0.861 118 R HN 0.184 nan 8.270 nan 0.000 0.442 119 F N -0.600 119.233 119.950 -0.196 0.000 2.641 119 F HA 0.391 4.918 4.527 0.000 0.000 0.302 119 F C 1.265 177.019 175.800 -0.077 0.000 1.098 119 F CA 0.112 58.023 58.000 -0.149 0.000 1.318 119 F CB 0.465 39.347 39.000 -0.197 0.000 1.035 119 F HN 0.235 nan 8.300 nan 0.000 0.551 120 G N 1.153 109.972 108.800 0.030 0.000 2.273 120 G HA2 -0.292 3.668 3.960 0.000 0.000 0.280 120 G HA3 -0.292 3.668 3.960 0.000 0.000 0.280 120 G C 0.796 175.727 174.900 0.052 0.000 1.047 120 G CA 0.480 45.596 45.100 0.028 0.000 0.869 120 G HN 0.477 nan 8.290 nan 0.000 0.502 121 L N -1.311 119.954 121.223 0.071 0.000 2.529 121 L HA 0.335 4.675 4.340 0.000 0.000 0.223 121 L C 1.323 178.225 176.870 0.053 0.000 1.113 121 L CA 0.241 55.125 54.840 0.074 0.000 0.861 121 L CB 0.020 42.146 42.059 0.111 0.000 1.012 121 L HN 0.239 nan 8.230 nan 0.000 0.461 122 L N 0.226 121.474 121.223 0.042 0.000 2.282 122 L HA 0.367 4.707 4.340 0.000 0.000 0.288 122 L C -0.292 176.591 176.870 0.022 0.000 1.033 122 L CA -0.129 54.730 54.840 0.032 0.000 0.807 122 L CB 1.542 43.619 42.059 0.030 0.000 1.209 122 L HN -0.108 nan 8.230 nan 0.000 0.423 123 T N 1.322 115.888 114.554 0.019 0.000 2.824 123 T HA 0.338 4.688 4.350 0.000 0.000 0.280 123 T C -0.730 173.977 174.700 0.012 0.000 0.995 123 T CA -0.655 61.454 62.100 0.014 0.000 1.009 123 T CB 1.360 70.236 68.868 0.013 0.000 0.955 123 T HN 0.379 nan 8.240 nan 0.000 0.452 124 D N 2.543 122.949 120.400 0.009 0.000 2.308 124 D HA 0.274 4.914 4.640 0.000 0.000 0.242 124 D C -0.193 176.110 176.300 0.006 0.000 1.059 124 D CA -0.512 53.492 54.000 0.007 0.000 0.830 124 D CB 2.105 42.909 40.800 0.006 0.000 1.161 124 D HN 0.350 nan 8.370 nan 0.000 0.494 125 K N 2.090 122.494 120.400 0.006 0.000 2.185 125 K HA 0.262 4.583 4.320 0.000 0.000 0.269 125 K C -0.709 175.894 176.600 0.004 0.000 0.987 125 K CA -0.701 55.589 56.287 0.005 0.000 0.865 125 K CB 0.763 33.266 32.500 0.005 0.000 1.090 125 K HN 0.033 nan 8.250 nan 0.000 0.450 126 K N 3.080 123.482 120.400 0.004 0.000 2.345 126 K HA 0.343 4.663 4.320 0.000 0.000 0.255 126 K C -1.149 175.452 176.600 0.003 0.000 0.934 126 K CA -0.831 55.458 56.287 0.003 0.000 0.801 126 K CB 2.083 34.585 32.500 0.003 0.000 1.137 126 K HN 0.303 nan 8.250 nan 0.000 0.424 127 V N 4.693 124.609 119.914 0.003 0.000 2.370 127 V HA 0.459 4.579 4.120 0.000 0.000 0.283 127 V C 0.119 176.214 176.094 0.002 0.000 1.023 127 V CA -0.778 61.524 62.300 0.002 0.000 0.857 127 V CB 1.005 32.830 31.823 0.002 0.000 0.985 127 V HN 0.583 nan 8.190 nan 0.000 0.443 128 I N 4.719 125.290 120.570 0.002 0.000 2.378 128 I HA 0.557 4.727 4.170 0.000 0.000 0.291 128 I C 0.086 176.203 176.117 0.001 0.000 0.992 128 I CA -0.272 61.029 61.300 0.002 0.000 1.154 128 I CB 1.734 39.734 38.000 0.001 0.000 1.315 128 I HN 0.616 nan 8.210 nan 0.000 0.448 129 E N 3.041 123.242 120.200 0.001 0.000 2.410 129 E HA 0.799 5.149 4.350 0.000 0.000 0.269 129 E C -0.096 176.505 176.600 0.001 0.000 0.937 129 E CA -0.667 55.734 56.400 0.001 0.000 0.793 129 E CB 2.463 32.163 29.700 0.001 0.000 1.314 129 E HN 0.805 nan 8.360 nan 0.000 0.447 130 G N 1.124 109.925 108.800 0.001 0.000 2.451 130 G HA2 -0.044 3.917 3.960 0.000 0.000 0.208 130 G HA3 -0.044 3.917 3.960 0.000 0.000 0.208 130 G C -1.568 173.333 174.900 0.001 0.000 1.248 130 G CA -0.163 44.938 45.100 0.001 0.000 0.989 130 G HN 0.748 nan 8.290 nan 0.000 0.559 131 D N -1.103 119.297 120.400 0.001 0.000 2.622 131 D HA 0.611 5.251 4.640 0.000 0.000 0.255 131 D C -0.390 175.911 176.300 0.001 0.000 1.246 131 D CA -0.039 53.962 54.000 0.001 0.000 0.795 131 D CB 1.392 42.192 40.800 0.001 0.000 1.369 131 D HN 1.814 nan 8.370 nan 0.000 0.425 132 L N -2.398 118.826 121.223 0.001 0.000 2.493 132 L HA 0.933 5.273 4.340 0.000 0.000 0.265 132 L C -0.822 176.048 176.870 0.000 0.000 0.954 132 L CA -0.467 54.373 54.840 0.001 0.000 0.844 132 L CB 2.028 44.087 42.059 0.001 0.000 1.302 132 L HN 0.786 nan 8.230 nan 0.000 0.405 133 G N 0.000 108.800 108.800 0.000 0.000 5.446 133 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 133 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 133 G CA 0.000 45.100 45.100 0.000 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925