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 3gsd_1_J DATA FIRST_RESID 15 DATA SEQUENCE YSNAIVVLCT APDEASAQNL AAQVLGEKLA ACVTLLPGAT SLYYWEGKLE DATA SEQUENCE QEYEVQLLFK SNTDHQQALL TYIKQHHPYQ TPELLVLPVR DGDKDYLSWL DATA SEQUENCE NASLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.917 175.900 0.029 0.000 1.272 15 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 15 Y CB 0.000 38.477 38.460 0.029 0.000 1.050 16 S N 0.684 116.522 115.700 0.229 0.000 2.641 16 S HA 0.188 4.656 4.470 -0.003 0.000 0.261 16 S C 0.716 175.389 174.600 0.122 0.000 1.257 16 S CA 0.102 58.384 58.200 0.136 0.000 0.983 16 S CB 0.556 63.824 63.200 0.115 0.000 0.990 16 S HN 0.789 nan 8.310 nan 0.000 0.572 17 N N 0.359 119.112 118.700 0.087 0.000 2.412 17 N HA 0.106 4.845 4.740 -0.003 0.000 0.184 17 N C 0.403 175.955 175.510 0.070 0.000 1.101 17 N CA 0.351 53.445 53.050 0.074 0.000 0.881 17 N CB -0.878 37.642 38.487 0.056 0.000 0.969 17 N HN 0.759 nan 8.380 nan 0.000 0.459 18 A N 1.165 124.030 122.820 0.075 0.000 2.386 18 A HA 0.566 4.885 4.320 -0.003 0.000 0.248 18 A C 0.424 178.046 177.584 0.063 0.000 1.082 18 A CA -0.578 51.503 52.037 0.074 0.000 0.789 18 A CB 0.001 19.062 19.000 0.102 0.000 1.025 18 A HN 0.492 nan 8.150 nan 0.000 0.490 19 I N -1.790 118.820 120.570 0.066 0.000 2.994 19 I HA 0.763 4.931 4.170 -0.003 0.000 0.306 19 I C -1.278 174.885 176.117 0.077 0.000 1.195 19 I CA -1.154 60.178 61.300 0.054 0.000 1.001 19 I CB 2.297 40.328 38.000 0.051 0.000 1.244 19 I HN 0.253 nan 8.210 nan 0.000 0.437 20 V N 4.094 124.049 119.914 0.068 0.000 2.443 20 V HA 0.391 4.510 4.120 -0.003 0.000 0.293 20 V C -0.219 175.936 176.094 0.102 0.000 1.021 20 V CA -0.593 61.765 62.300 0.096 0.000 0.848 20 V CB 1.726 33.593 31.823 0.073 0.000 0.998 20 V HN 0.548 nan 8.190 nan 0.000 0.424 21 V N 6.443 126.454 119.914 0.160 0.000 2.394 21 V HA 0.443 4.561 4.120 -0.003 0.000 0.282 21 V C 0.064 176.291 176.094 0.221 0.000 1.031 21 V CA -0.487 61.902 62.300 0.149 0.000 0.881 21 V CB 1.526 33.404 31.823 0.093 0.000 0.982 21 V HN 0.619 nan 8.190 nan 0.000 0.451 22 L N 4.619 125.929 121.223 0.145 0.000 2.312 22 L HA 0.626 4.965 4.340 -0.003 0.000 0.281 22 L C -0.134 176.831 176.870 0.158 0.000 1.070 22 L CA -0.026 54.903 54.840 0.148 0.000 0.805 22 L CB 1.323 43.435 42.059 0.089 0.000 1.174 22 L HN 0.751 nan 8.230 nan 0.000 0.434 23 C N 2.061 121.487 119.300 0.211 0.000 3.170 23 C HA 0.752 5.210 4.460 -0.003 0.000 0.319 23 C C -0.053 175.063 174.990 0.209 0.000 1.260 23 C CA -0.248 58.896 59.018 0.209 0.000 1.374 23 C CB 1.944 29.884 27.740 0.333 0.000 1.739 23 C HN 0.943 nan 8.230 nan 0.000 0.479 24 T N 1.847 116.524 114.554 0.206 0.000 2.887 24 T HA 0.879 5.228 4.350 -0.003 0.000 0.288 24 T C -0.459 174.393 174.700 0.254 0.000 1.021 24 T CA -0.232 61.993 62.100 0.208 0.000 1.000 24 T CB 1.762 70.740 68.868 0.183 0.000 1.034 24 T HN 1.687 nan 8.240 nan 0.000 0.467 25 A N 2.755 125.638 122.820 0.105 0.000 2.413 25 A HA 0.841 5.160 4.320 -0.003 0.000 0.307 25 A C -2.041 175.508 177.584 -0.058 0.000 1.087 25 A CA -2.161 49.797 52.037 -0.131 0.000 0.750 25 A CB 1.360 20.259 19.000 -0.170 0.000 1.296 25 A HN 0.618 nan 8.150 nan 0.000 0.423 26 P HA -0.003 nan 4.420 nan 0.000 0.223 26 P C -0.319 177.008 177.300 0.045 0.000 1.151 26 P CA 1.571 64.709 63.100 0.064 0.000 0.787 26 P CB -0.100 31.638 31.700 0.063 0.000 0.788 27 D N -3.081 117.306 120.400 -0.022 0.000 2.665 27 D HA 0.117 4.756 4.640 -0.003 0.000 0.287 27 D C 0.598 176.876 176.300 -0.036 0.000 1.266 27 D CA -0.810 53.182 54.000 -0.013 0.000 0.830 27 D CB 0.235 41.028 40.800 -0.012 0.000 1.356 27 D HN -0.267 nan 8.370 nan 0.000 0.437 28 E N -0.321 119.861 120.200 -0.031 0.000 2.106 28 E HA -0.104 4.244 4.350 -0.003 0.000 0.192 28 E C 1.909 178.484 176.600 -0.041 0.000 0.984 28 E CA 1.219 57.598 56.400 -0.036 0.000 0.806 28 E CB -0.146 29.534 29.700 -0.033 0.000 0.750 28 E HN 0.504 nan 8.360 nan 0.000 0.458 29 A N 1.611 124.408 122.820 -0.039 0.000 1.865 29 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 29 A C 2.387 179.942 177.584 -0.049 0.000 1.191 29 A CA 2.243 54.258 52.037 -0.038 0.000 0.623 29 A CB -0.754 18.227 19.000 -0.032 0.000 0.826 29 A HN 0.350 nan 8.150 nan 0.000 0.444 30 S N 0.041 115.697 115.700 -0.074 0.000 2.383 30 S HA 0.093 4.561 4.470 -0.003 0.000 0.227 30 S C 2.095 176.630 174.600 -0.108 0.000 1.026 30 S CA 1.281 59.415 58.200 -0.111 0.000 0.981 30 S CB -0.671 62.419 63.200 -0.185 0.000 0.818 30 S HN 0.909 nan 8.310 nan 0.000 0.472 31 A N 1.776 124.541 122.820 -0.091 0.000 1.902 31 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 31 A C 2.351 179.914 177.584 -0.035 0.000 1.181 31 A CA 1.597 53.599 52.037 -0.058 0.000 0.623 31 A CB -0.866 18.105 19.000 -0.049 0.000 0.818 31 A HN 0.642 nan 8.150 nan 0.000 0.443 32 Q N -0.429 119.349 119.800 -0.038 0.000 2.079 32 Q HA -0.155 4.183 4.340 -0.003 0.000 0.200 32 Q C 1.924 177.918 176.000 -0.010 0.000 0.974 32 Q CA 1.422 57.208 55.803 -0.029 0.000 0.840 32 Q CB -0.205 28.516 28.738 -0.028 0.000 0.898 32 Q HN 0.616 nan 8.270 nan 0.000 0.430 33 N N 0.712 119.407 118.700 -0.008 0.000 2.084 33 N HA -0.157 4.582 4.740 -0.003 0.000 0.190 33 N C 1.697 177.233 175.510 0.044 0.000 1.030 33 N CA 0.865 53.921 53.050 0.010 0.000 0.849 33 N CB -0.346 38.142 38.487 0.001 0.000 1.012 33 N HN 0.140 nan 8.380 nan 0.000 0.423 34 L N 1.067 122.324 121.223 0.057 0.000 2.017 34 L HA -0.017 4.321 4.340 -0.003 0.000 0.208 34 L C 2.068 179.052 176.870 0.189 0.000 1.073 34 L CA 1.701 56.628 54.840 0.145 0.000 0.745 34 L CB -1.021 41.133 42.059 0.157 0.000 0.894 34 L HN 0.136 nan 8.230 nan 0.000 0.432 35 A N -0.318 122.576 122.820 0.123 0.000 1.883 35 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 35 A C 2.466 180.078 177.584 0.048 0.000 1.186 35 A CA 2.121 54.201 52.037 0.072 0.000 0.624 35 A CB -1.287 17.676 19.000 -0.063 0.000 0.822 35 A HN 0.614 nan 8.150 nan 0.000 0.444 36 A N -0.912 121.922 122.820 0.023 0.000 1.902 36 A HA -0.204 4.115 4.320 -0.003 0.000 0.217 36 A C 2.142 179.718 177.584 -0.013 0.000 1.181 36 A CA 1.663 53.701 52.037 0.002 0.000 0.623 36 A CB -0.581 18.420 19.000 0.002 0.000 0.818 36 A HN 0.660 nan 8.150 nan 0.000 0.443 37 Q N -0.567 119.238 119.800 0.008 0.000 2.050 37 Q HA -0.122 4.216 4.340 -0.003 0.000 0.202 37 Q C 2.168 178.029 176.000 -0.231 0.000 0.980 37 Q CA 1.696 57.477 55.803 -0.038 0.000 0.840 37 Q CB -0.366 28.430 28.738 0.098 0.000 0.898 37 Q HN 0.479 nan 8.270 nan 0.000 0.424 38 V N 1.123 120.941 119.914 -0.161 0.000 2.343 38 V HA -0.257 3.862 4.120 -0.003 0.000 0.247 38 V C 2.165 178.153 176.094 -0.177 0.000 1.051 38 V CA 1.536 63.685 62.300 -0.250 0.000 1.036 38 V CB -0.445 31.432 31.823 0.090 0.000 0.654 38 V HN 0.326 nan 8.190 nan 0.000 0.451 39 L N 0.191 121.367 121.223 -0.078 0.000 2.093 39 L HA -0.035 4.303 4.340 -0.003 0.000 0.208 39 L C 2.643 179.448 176.870 -0.108 0.000 1.085 39 L CA 1.612 56.406 54.840 -0.076 0.000 0.755 39 L CB -1.093 40.946 42.059 -0.034 0.000 0.904 39 L HN 0.447 nan 8.230 nan 0.000 0.435 40 G N -0.586 108.147 108.800 -0.112 0.000 2.418 40 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.217 40 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.217 40 G C 1.413 176.230 174.900 -0.138 0.000 1.158 40 G CA 0.359 45.396 45.100 -0.104 0.000 0.771 40 G HN 0.284 nan 8.290 nan 0.000 0.545 41 E N 0.397 120.463 120.200 -0.223 0.000 2.511 41 E HA 0.014 4.363 4.350 -0.003 0.000 0.196 41 E C 0.546 177.035 176.600 -0.185 0.000 1.066 41 E CA 0.148 56.403 56.400 -0.241 0.000 0.871 41 E CB -0.020 29.402 29.700 -0.463 0.000 0.863 41 E HN 0.446 nan 8.360 nan 0.000 0.520 42 K N -0.066 120.227 120.400 -0.178 0.000 3.117 42 K HA -0.180 4.139 4.320 -0.003 0.000 0.269 42 K C 0.621 177.089 176.600 -0.220 0.000 1.098 42 K CA 0.164 56.339 56.287 -0.188 0.000 0.785 42 K CB -1.657 30.744 32.500 -0.165 0.000 1.242 42 K HN 0.160 nan 8.250 nan 0.000 0.491 43 L N -0.962 120.148 121.223 -0.189 0.000 2.640 43 L HA 0.293 4.632 4.340 -0.003 0.000 0.230 43 L C 0.698 177.507 176.870 -0.101 0.000 1.123 43 L CA 0.154 54.913 54.840 -0.136 0.000 0.900 43 L CB 0.531 42.516 42.059 -0.124 0.000 1.146 43 L HN 0.347 nan 8.230 nan 0.000 0.484 44 A N -1.012 121.749 122.820 -0.097 0.000 2.587 44 A HA 0.756 5.074 4.320 -0.003 0.000 0.293 44 A C 0.183 177.697 177.584 -0.116 0.000 1.087 44 A CA 0.135 52.155 52.037 -0.028 0.000 0.692 44 A CB 1.303 20.419 19.000 0.192 0.000 1.291 44 A HN -0.033 nan 8.150 nan 0.000 0.407 45 A N -0.505 122.231 122.820 -0.141 0.000 1.997 45 A HA 0.464 4.783 4.320 -0.003 0.000 0.212 45 A C 0.835 178.411 177.584 -0.012 0.000 1.178 45 A CA 1.172 53.044 52.037 -0.276 0.000 0.698 45 A CB -0.472 18.205 19.000 -0.539 0.000 0.842 45 A HN 1.923 nan 8.150 nan 0.000 0.458 46 C N -0.761 118.597 119.300 0.096 0.000 2.891 46 C HA 0.615 5.074 4.460 -0.003 0.000 0.342 46 C C -1.646 173.364 174.990 0.034 0.000 1.126 46 C CA -0.591 58.520 59.018 0.156 0.000 1.322 46 C CB 1.021 28.949 27.740 0.314 0.000 1.763 46 C HN 0.265 nan 8.230 nan 0.000 0.491 47 V N 5.217 125.093 119.914 -0.064 0.000 2.407 47 V HA 0.523 4.642 4.120 -0.003 0.000 0.291 47 V C 0.165 176.135 176.094 -0.207 0.000 1.018 47 V CA -0.128 62.005 62.300 -0.278 0.000 0.842 47 V CB 1.845 33.398 31.823 -0.451 0.000 0.996 47 V HN 0.937 nan 8.190 nan 0.000 0.426 48 T N 6.504 120.939 114.554 -0.198 0.000 2.771 48 T HA 0.656 5.005 4.350 -0.003 0.000 0.281 48 T C -0.521 174.099 174.700 -0.134 0.000 0.982 48 T CA -0.339 61.689 62.100 -0.121 0.000 0.978 48 T CB 1.075 69.906 68.868 -0.062 0.000 0.930 48 T HN 0.221 nan 8.240 nan 0.000 0.447 49 L N 4.097 125.259 121.223 -0.101 0.000 2.282 49 L HA 0.500 4.838 4.340 -0.003 0.000 0.288 49 L C -0.226 176.619 176.870 -0.042 0.000 1.033 49 L CA -0.220 54.574 54.840 -0.076 0.000 0.807 49 L CB 1.109 43.125 42.059 -0.072 0.000 1.209 49 L HN 0.556 nan 8.230 nan 0.000 0.423 50 L N 5.975 127.184 121.223 -0.022 0.000 2.387 50 L HA 0.435 4.773 4.340 -0.003 0.000 0.259 50 L C -2.132 174.743 176.870 0.008 0.000 1.050 50 L CA -1.558 53.279 54.840 -0.005 0.000 0.922 50 L CB 0.799 42.862 42.059 0.005 0.000 1.280 50 L HN 0.401 nan 8.230 nan 0.000 0.449 51 P HA 0.205 nan 4.420 nan 0.000 0.276 51 P C 0.807 178.115 177.300 0.013 0.000 1.261 51 P CA 0.161 63.263 63.100 0.004 0.000 0.800 51 P CB 1.163 32.853 31.700 -0.017 0.000 1.066 52 G N -1.096 107.715 108.800 0.018 0.000 2.143 52 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.248 52 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.248 52 G C 0.405 175.376 174.900 0.118 0.000 0.991 52 G CA 0.143 45.258 45.100 0.024 0.000 0.689 52 G HN 0.852 nan 8.290 nan 0.000 0.522 53 A N -0.805 122.093 122.820 0.131 0.000 2.272 53 A HA 0.825 5.143 4.320 -0.003 0.000 0.275 53 A C 0.547 178.250 177.584 0.198 0.000 1.096 53 A CA 0.843 52.962 52.037 0.137 0.000 0.822 53 A CB 0.811 19.871 19.000 0.100 0.000 1.088 53 A HN 0.776 nan 8.150 nan 0.000 0.495 54 T N 1.201 115.833 114.554 0.128 0.000 2.848 54 T HA 0.544 4.893 4.350 -0.003 0.000 0.285 54 T C -0.494 174.240 174.700 0.057 0.000 0.995 54 T CA -0.187 61.949 62.100 0.060 0.000 0.970 54 T CB 1.224 70.085 68.868 -0.011 0.000 0.976 54 T HN 0.527 nan 8.240 nan 0.000 0.441 55 S N 2.761 118.507 115.700 0.076 0.000 2.473 55 S HA 0.691 5.159 4.470 -0.003 0.000 0.307 55 S C -0.866 173.821 174.600 0.146 0.000 1.094 55 S CA -0.673 57.617 58.200 0.150 0.000 1.070 55 S CB 0.683 64.012 63.200 0.216 0.000 1.019 55 S HN 0.396 nan 8.310 nan 0.000 0.480 56 L N 4.094 125.389 121.223 0.121 0.000 2.334 56 L HA 0.771 5.110 4.340 -0.003 0.000 0.276 56 L C -0.797 176.150 176.870 0.127 0.000 1.014 56 L CA -0.490 54.328 54.840 -0.036 0.000 0.815 56 L CB 0.935 42.948 42.059 -0.077 0.000 1.268 56 L HN 0.800 nan 8.230 nan 0.000 0.428 57 Y N -0.000 120.256 120.300 -0.072 0.000 2.717 57 Y HA 0.497 5.044 4.550 -0.004 0.000 0.345 57 Y C -1.809 174.064 175.900 -0.045 0.000 1.187 57 Y CA -1.626 56.480 58.100 0.010 0.000 1.128 57 Y CB 0.383 38.877 38.460 0.056 0.000 1.360 57 Y HN 0.333 nan 8.280 nan 0.000 0.467 58 Y N 2.255 122.687 120.300 0.221 0.000 2.316 58 Y HA 0.310 4.861 4.550 0.001 0.000 0.331 58 Y C -0.403 175.731 175.900 0.390 0.000 1.083 58 Y CA -0.241 57.961 58.100 0.170 0.000 1.206 58 Y CB 1.176 39.690 38.460 0.090 0.000 1.195 58 Y HN 0.710 nan 8.280 nan 0.000 0.497 59 W N 5.431 126.845 121.300 0.190 0.000 2.830 59 W HA 0.284 4.942 4.660 -0.003 0.000 0.335 59 W C -0.708 175.878 176.519 0.112 0.000 1.043 59 W CA -0.981 56.473 57.345 0.181 0.000 1.239 59 W CB 1.424 31.022 29.460 0.231 0.000 1.378 59 W HN 0.776 nan 8.180 nan 0.000 0.456 60 E N 3.191 123.155 120.200 -0.394 0.000 2.360 60 E HA -0.236 4.113 4.350 -0.003 0.000 0.238 60 E C 1.032 177.606 176.600 -0.044 0.000 1.186 60 E CA 1.158 57.402 56.400 -0.260 0.000 0.719 60 E CB -1.262 28.309 29.700 -0.215 0.000 1.236 60 E HN 0.985 nan 8.360 nan 0.000 0.386 61 G N -0.875 107.943 108.800 0.031 0.000 2.205 61 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.261 61 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.261 61 G C 0.163 175.208 174.900 0.242 0.000 0.980 61 G CA 0.721 45.882 45.100 0.102 0.000 0.632 61 G HN 0.121 nan 8.290 nan 0.000 0.533 62 K N -0.123 120.402 120.400 0.209 0.000 2.207 62 K HA 0.643 4.962 4.320 -0.003 0.000 0.255 62 K C -0.372 176.137 176.600 -0.152 0.000 0.941 62 K CA -1.199 55.149 56.287 0.103 0.000 0.825 62 K CB 2.242 34.762 32.500 0.032 0.000 1.119 62 K HN 0.257 nan 8.250 nan 0.000 0.430 63 L N 3.181 124.121 121.223 -0.471 0.000 2.369 63 L HA 0.141 4.480 4.340 -0.003 0.000 0.279 63 L C -0.132 176.428 176.870 -0.516 0.000 1.108 63 L CA 0.617 54.928 54.840 -0.882 0.000 0.852 63 L CB 0.194 41.755 42.059 -0.829 0.000 1.169 63 L HN 0.372 nan 8.230 nan 0.000 0.452 64 E N 4.451 124.272 120.200 -0.632 0.000 2.212 64 E HA 0.348 4.696 4.350 -0.003 0.000 0.270 64 E C -1.134 175.097 176.600 -0.613 0.000 0.956 64 E CA -0.463 55.576 56.400 -0.602 0.000 0.825 64 E CB 1.766 31.004 29.700 -0.770 0.000 1.167 64 E HN 0.605 nan 8.360 nan 0.000 0.400 65 Q N 1.904 121.464 119.800 -0.400 0.000 2.337 65 Q HA 0.224 4.563 4.340 -0.003 0.000 0.260 65 Q C -1.227 174.610 176.000 -0.270 0.000 0.982 65 Q CA -0.401 55.219 55.803 -0.305 0.000 0.734 65 Q CB 0.977 29.565 28.738 -0.249 0.000 1.272 65 Q HN 0.279 nan 8.270 nan 0.000 0.461 66 E N 2.337 122.426 120.200 -0.185 0.000 2.343 66 E HA 0.275 4.624 4.350 -0.003 0.000 0.270 66 E C -1.250 175.288 176.600 -0.104 0.000 0.895 66 E CA -0.725 55.596 56.400 -0.131 0.000 0.767 66 E CB 1.303 31.032 29.700 0.049 0.000 1.248 66 E HN 0.479 nan 8.360 nan 0.000 0.440 67 Y N 0.915 121.250 120.300 0.058 0.000 2.346 67 Y HA 0.237 4.787 4.550 -0.001 0.000 0.330 67 Y C 0.976 176.924 175.900 0.080 0.000 1.178 67 Y CA 0.501 58.635 58.100 0.057 0.000 1.331 67 Y CB 0.746 39.228 38.460 0.037 0.000 1.253 67 Y HN 0.278 nan 8.280 nan 0.000 0.529 68 E N 0.444 120.794 120.200 0.250 0.000 2.449 68 E HA 0.541 4.889 4.350 -0.003 0.000 0.278 68 E C -1.675 175.003 176.600 0.130 0.000 0.992 68 E CA -1.034 55.474 56.400 0.180 0.000 0.807 68 E CB 2.604 32.411 29.700 0.177 0.000 1.350 68 E HN 0.222 nan 8.360 nan 0.000 0.462 69 V N 1.917 121.886 119.914 0.092 0.000 2.398 69 V HA 0.204 4.322 4.120 -0.003 0.000 0.286 69 V C -0.341 175.794 176.094 0.069 0.000 1.026 69 V CA -0.597 61.738 62.300 0.057 0.000 0.868 69 V CB 1.375 33.210 31.823 0.020 0.000 0.982 69 V HN 0.539 nan 8.190 nan 0.000 0.443 70 Q N 4.189 124.025 119.800 0.059 0.000 2.296 70 Q HA 0.567 4.905 4.340 -0.003 0.000 0.257 70 Q C -1.311 174.711 176.000 0.037 0.000 0.942 70 Q CA -0.018 55.823 55.803 0.063 0.000 0.939 70 Q CB 1.150 29.921 28.738 0.056 0.000 1.198 70 Q HN 0.618 nan 8.270 nan 0.000 0.429 71 L N 4.030 125.289 121.223 0.061 0.000 2.331 71 L HA 0.535 4.873 4.340 -0.003 0.000 0.275 71 L C -1.027 175.856 176.870 0.022 0.000 1.022 71 L CA -0.565 54.268 54.840 -0.011 0.000 0.812 71 L CB 1.386 43.430 42.059 -0.026 0.000 1.257 71 L HN 0.577 nan 8.230 nan 0.000 0.435 72 L N 2.955 124.125 121.223 -0.090 0.000 2.377 72 L HA 0.452 4.790 4.340 -0.003 0.000 0.270 72 L C -0.966 175.859 176.870 -0.075 0.000 0.991 72 L CA 0.124 54.965 54.840 0.003 0.000 0.851 72 L CB 0.819 42.884 42.059 0.010 0.000 1.218 72 L HN 0.252 nan 8.230 nan 0.000 0.420 73 F N 2.581 122.559 119.950 0.046 0.000 2.404 73 F HA 0.408 4.933 4.527 -0.003 0.000 0.358 73 F C 0.654 176.484 175.800 0.049 0.000 1.120 73 F CA -0.519 57.508 58.000 0.044 0.000 1.144 73 F CB 0.853 39.876 39.000 0.038 0.000 1.133 73 F HN 0.253 nan 8.300 nan 0.000 0.495 74 K N 2.923 123.435 120.400 0.187 0.000 2.264 74 K HA 0.533 4.851 4.320 -0.003 0.000 0.277 74 K C -0.208 176.461 176.600 0.115 0.000 1.067 74 K CA -0.322 56.065 56.287 0.166 0.000 0.900 74 K CB 1.674 34.301 32.500 0.211 0.000 1.124 74 K HN 0.596 nan 8.250 nan 0.000 0.469 75 S N 1.998 117.753 115.700 0.091 0.000 2.973 75 S HA 0.471 4.939 4.470 -0.003 0.000 0.317 75 S C -1.721 172.901 174.600 0.036 0.000 1.196 75 S CA -0.778 57.439 58.200 0.029 0.000 0.894 75 S CB 0.771 64.002 63.200 0.052 0.000 1.292 75 S HN 0.784 nan 8.310 nan 0.000 0.614 76 N N -0.981 117.752 118.700 0.054 0.000 2.571 76 N HA 0.305 5.044 4.740 -0.003 0.000 0.273 76 N C 0.527 176.096 175.510 0.099 0.000 1.340 76 N CA 0.082 53.179 53.050 0.078 0.000 0.789 76 N CB 0.210 38.739 38.487 0.070 0.000 1.514 76 N HN 0.543 nan 8.380 nan 0.000 0.499 77 T N -3.509 111.088 114.554 0.071 0.000 2.803 77 T HA -0.161 4.188 4.350 -0.003 0.000 0.269 77 T C 0.670 175.381 174.700 0.018 0.000 1.052 77 T CA 1.435 63.564 62.100 0.047 0.000 1.136 77 T CB -0.478 68.416 68.868 0.042 0.000 0.864 77 T HN 0.465 nan 8.240 nan 0.000 0.467 78 D N 1.204 121.612 120.400 0.013 0.000 2.309 78 D HA -0.044 4.595 4.640 -0.003 0.000 0.212 78 D C 0.988 177.065 176.300 -0.372 0.000 0.968 78 D CA 1.042 54.955 54.000 -0.145 0.000 0.882 78 D CB -0.175 40.532 40.800 -0.156 0.000 0.918 78 D HN 0.675 nan 8.370 nan 0.000 0.503 79 H N -1.183 117.873 119.070 -0.023 0.000 2.785 79 H HA 0.192 4.747 4.556 -0.003 0.000 0.268 79 H C 1.483 176.799 175.328 -0.021 0.000 1.153 79 H CA -0.205 55.826 56.048 -0.028 0.000 1.111 79 H CB 0.519 30.255 29.762 -0.044 0.000 1.633 79 H HN 0.008 nan 8.280 nan 0.000 0.576 80 Q N 0.884 120.718 119.800 0.057 0.000 1.993 80 Q HA -0.261 4.078 4.340 -0.003 0.000 0.202 80 Q C 1.959 177.969 176.000 0.016 0.000 0.984 80 Q CA 1.891 57.715 55.803 0.035 0.000 0.837 80 Q CB 0.252 29.005 28.738 0.026 0.000 0.902 80 Q HN 0.321 nan 8.270 nan 0.000 0.423 81 Q N 0.072 119.876 119.800 0.006 0.000 2.079 81 Q HA -0.091 4.248 4.340 -0.003 0.000 0.200 81 Q C 1.799 177.810 176.000 0.019 0.000 0.974 81 Q CA 1.942 57.748 55.803 0.006 0.000 0.840 81 Q CB -0.536 28.201 28.738 -0.001 0.000 0.898 81 Q HN 0.489 nan 8.270 nan 0.000 0.430 82 A N 0.165 123.000 122.820 0.025 0.000 1.908 82 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 82 A C 2.008 179.637 177.584 0.075 0.000 1.181 82 A CA 1.564 53.633 52.037 0.054 0.000 0.627 82 A CB -0.899 18.132 19.000 0.051 0.000 0.818 82 A HN 0.476 nan 8.150 nan 0.000 0.445 83 L N -0.769 120.479 121.223 0.041 0.000 1.994 83 L HA -0.114 4.225 4.340 -0.003 0.000 0.208 83 L C 2.190 179.048 176.870 -0.020 0.000 1.071 83 L CA 1.787 56.624 54.840 -0.006 0.000 0.745 83 L CB -0.667 41.363 42.059 -0.050 0.000 0.892 83 L HN 0.263 nan 8.230 nan 0.000 0.431 84 L N -0.584 120.622 121.223 -0.027 0.000 2.042 84 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 84 L C 2.478 179.348 176.870 -0.000 0.000 1.076 84 L CA 2.258 57.075 54.840 -0.037 0.000 0.749 84 L CB -1.510 40.533 42.059 -0.028 0.000 0.893 84 L HN 0.309 nan 8.230 nan 0.000 0.432 85 T N -2.112 112.462 114.554 0.033 0.000 2.777 85 T HA -0.238 4.110 4.350 -0.003 0.000 0.266 85 T C 1.765 176.513 174.700 0.079 0.000 1.040 85 T CA 1.413 63.538 62.100 0.043 0.000 1.141 85 T CB -0.431 68.467 68.868 0.049 0.000 0.868 85 T HN 0.284 nan 8.240 nan 0.000 0.444 86 Y N 1.497 121.818 120.300 0.035 0.000 2.114 86 Y HA -0.108 4.441 4.550 -0.003 0.000 0.284 86 Y C 2.076 178.074 175.900 0.163 0.000 1.143 86 Y CA 1.133 59.298 58.100 0.109 0.000 1.135 86 Y CB -0.380 38.082 38.460 0.004 0.000 0.980 86 Y HN 0.134 nan 8.280 nan 0.000 0.499 87 I N 0.121 120.803 120.570 0.187 0.000 2.163 87 I HA -0.331 3.838 4.170 -0.003 0.000 0.243 87 I C 2.395 178.551 176.117 0.064 0.000 1.085 87 I CA 1.717 63.082 61.300 0.108 0.000 1.347 87 I CB -0.475 37.483 38.000 -0.069 0.000 1.044 87 I HN 0.102 nan 8.210 nan 0.000 0.408 88 K N 0.861 121.262 120.400 0.002 0.000 2.113 88 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 88 K C 1.909 178.478 176.600 -0.051 0.000 1.047 88 K CA 1.643 57.913 56.287 -0.029 0.000 0.928 88 K CB -0.113 32.367 32.500 -0.033 0.000 0.716 88 K HN 0.275 nan 8.250 nan 0.000 0.446 89 Q N -0.693 119.038 119.800 -0.114 0.000 2.360 89 Q HA 0.039 4.378 4.340 -0.003 0.000 0.202 89 Q C 0.025 175.669 176.000 -0.592 0.000 0.915 89 Q CA 0.468 56.088 55.803 -0.304 0.000 0.943 89 Q CB 0.533 29.059 28.738 -0.353 0.000 1.064 89 Q HN 0.509 nan 8.270 nan 0.000 0.511 90 H N -0.731 118.230 119.070 -0.182 0.000 2.790 90 H HA 0.251 4.806 4.556 -0.003 0.000 0.232 90 H C -0.807 174.513 175.328 -0.013 0.000 1.313 90 H CA -0.180 55.778 56.048 -0.149 0.000 1.011 90 H CB 0.362 29.947 29.762 -0.294 0.000 2.105 90 H HN 0.046 nan 8.280 nan 0.000 0.580 91 H N 0.601 119.654 119.070 -0.028 0.000 2.637 91 H HA 0.178 4.732 4.556 -0.002 0.000 0.363 91 H C -1.836 173.449 175.328 -0.072 0.000 1.131 91 H CA -2.255 53.766 56.048 -0.044 0.000 1.183 91 H CB 2.577 32.316 29.762 -0.040 0.000 1.637 91 H HN 0.102 nan 8.280 nan 0.000 0.531 92 P HA -0.115 nan 4.420 nan 0.000 0.218 92 P C -0.167 177.216 177.300 0.139 0.000 1.148 92 P CA 1.207 64.236 63.100 -0.120 0.000 0.822 92 P CB 0.079 31.586 31.700 -0.323 0.000 0.784 93 Y N -0.431 120.087 120.300 0.362 0.000 2.307 93 Y HA 0.229 4.778 4.550 -0.002 0.000 0.324 93 Y C 2.161 178.100 175.900 0.064 0.000 1.238 93 Y CA -1.220 56.968 58.100 0.148 0.000 1.280 93 Y CB -0.035 38.451 38.460 0.043 0.000 1.248 93 Y HN -0.088 nan 8.280 nan 0.000 0.508 94 Q N 0.309 120.218 119.800 0.182 0.000 2.137 94 Q HA -0.020 4.319 4.340 -0.003 0.000 0.198 94 Q C -0.362 175.677 176.000 0.065 0.000 0.960 94 Q CA 1.342 57.206 55.803 0.102 0.000 0.847 94 Q CB 0.238 29.037 28.738 0.102 0.000 0.915 94 Q HN 0.786 nan 8.270 nan 0.000 0.448 95 T N 3.845 118.425 114.554 0.043 0.000 3.331 95 T HA 0.360 4.709 4.350 -0.003 0.000 0.381 95 T C -2.622 172.037 174.700 -0.068 0.000 1.656 95 T CA -1.266 60.838 62.100 0.007 0.000 1.453 95 T CB 1.294 70.213 68.868 0.084 0.000 1.066 95 T HN 0.263 nan 8.240 nan 0.000 0.655 96 P HA 0.179 nan 4.420 nan 0.000 0.274 96 P C -0.054 177.152 177.300 -0.156 0.000 1.231 96 P CA -0.445 62.497 63.100 -0.264 0.000 0.790 96 P CB 1.022 32.193 31.700 -0.882 0.000 0.951 97 E N 2.028 122.171 120.200 -0.096 0.000 2.417 97 E HA 0.160 4.509 4.350 -0.003 0.000 0.261 97 E C -1.052 175.525 176.600 -0.038 0.000 1.000 97 E CA -0.035 56.338 56.400 -0.044 0.000 0.919 97 E CB -0.064 29.635 29.700 -0.002 0.000 0.955 97 E HN 0.378 nan 8.360 nan 0.000 0.455 98 L N 6.491 127.698 121.223 -0.027 0.000 2.568 98 L HA 0.351 4.689 4.340 -0.003 0.000 0.262 98 L C -1.192 175.676 176.870 -0.002 0.000 0.980 98 L CA -0.349 54.477 54.840 -0.023 0.000 0.882 98 L CB 0.954 42.981 42.059 -0.053 0.000 1.198 98 L HN 0.524 nan 8.230 nan 0.000 0.425 99 L N 3.873 125.107 121.223 0.018 0.000 2.376 99 L HA 0.578 4.916 4.340 -0.003 0.000 0.275 99 L C -0.489 176.398 176.870 0.029 0.000 0.987 99 L CA -0.874 53.979 54.840 0.022 0.000 0.828 99 L CB 2.514 44.589 42.059 0.028 0.000 1.249 99 L HN 0.139 nan 8.230 nan 0.000 0.409 100 V N 4.834 124.760 119.914 0.021 0.000 2.364 100 V HA 0.339 4.458 4.120 -0.003 0.000 0.272 100 V C 0.233 176.335 176.094 0.012 0.000 1.036 100 V CA -0.321 61.993 62.300 0.023 0.000 0.880 100 V CB 1.273 33.108 31.823 0.019 0.000 0.991 100 V HN 0.499 nan 8.190 nan 0.000 0.460 101 L N 8.236 129.465 121.223 0.010 0.000 2.289 101 L HA 0.497 4.835 4.340 -0.003 0.000 0.285 101 L C -2.049 174.788 176.870 -0.055 0.000 1.049 101 L CA -1.734 53.092 54.840 -0.023 0.000 0.804 101 L CB 1.787 43.837 42.059 -0.015 0.000 1.195 101 L HN 0.412 nan 8.230 nan 0.000 0.428 102 P HA 0.158 nan 4.420 nan 0.000 0.277 102 P C -0.881 176.255 177.300 -0.274 0.000 1.240 102 P CA -0.309 62.654 63.100 -0.228 0.000 0.798 102 P CB 1.739 33.160 31.700 -0.465 0.000 0.979 103 V N 4.169 123.970 119.914 -0.188 0.000 2.409 103 V HA 0.276 4.395 4.120 -0.003 0.000 0.291 103 V C 1.861 177.915 176.094 -0.068 0.000 1.020 103 V CA -0.444 61.795 62.300 -0.102 0.000 0.848 103 V CB 1.287 33.117 31.823 0.012 0.000 0.990 103 V HN 0.631 nan 8.190 nan 0.000 0.430 104 R N 2.565 123.042 120.500 -0.039 0.000 2.200 104 R HA 0.191 4.529 4.340 -0.003 0.000 0.208 104 R C 0.130 176.541 176.300 0.185 0.000 1.033 104 R CA 0.705 56.942 56.100 0.228 0.000 1.000 104 R CB 0.436 30.918 30.300 0.304 0.000 0.906 104 R HN 0.647 nan 8.270 nan 0.000 0.462 105 D N -1.741 118.724 120.400 0.109 0.000 2.755 105 D HA 0.434 5.073 4.640 -0.003 0.000 0.277 105 D C -1.544 174.808 176.300 0.087 0.000 1.261 105 D CA 0.156 54.214 54.000 0.098 0.000 0.759 105 D CB 1.929 42.781 40.800 0.087 0.000 1.279 105 D HN 0.208 nan 8.370 nan 0.000 0.420 106 G N 0.200 109.056 108.800 0.094 0.000 2.559 106 G HA2 0.410 4.369 3.960 -0.003 0.000 0.291 106 G HA3 0.410 4.369 3.960 -0.003 0.000 0.291 106 G C -1.563 173.405 174.900 0.113 0.000 1.424 106 G CA -0.691 44.475 45.100 0.110 0.000 0.786 106 G HN 0.431 nan 8.290 nan 0.000 0.485 107 D N -0.097 120.378 120.400 0.125 0.000 2.450 107 D HA 0.127 4.766 4.640 -0.003 0.000 0.247 107 D C 1.551 177.942 176.300 0.151 0.000 1.162 107 D CA 0.007 54.079 54.000 0.120 0.000 0.879 107 D CB 1.190 42.056 40.800 0.110 0.000 1.163 107 D HN 0.450 nan 8.370 nan 0.000 0.472 108 K N 2.810 123.274 120.400 0.105 0.000 2.044 108 K HA -0.234 4.084 4.320 -0.003 0.000 0.210 108 K C 0.856 177.520 176.600 0.106 0.000 1.049 108 K CA 1.783 58.125 56.287 0.092 0.000 0.927 108 K CB 0.073 32.612 32.500 0.065 0.000 0.713 108 K HN 0.543 nan 8.250 nan 0.000 0.443 109 D N -0.522 119.946 120.400 0.113 0.000 2.117 109 D HA -0.184 4.455 4.640 -0.003 0.000 0.197 109 D C 1.752 178.161 176.300 0.182 0.000 0.987 109 D CA 1.056 55.128 54.000 0.121 0.000 0.829 109 D CB -0.387 40.471 40.800 0.096 0.000 0.961 109 D HN 0.309 nan 8.370 nan 0.000 0.460 110 Y N 1.452 121.810 120.300 0.096 0.000 2.163 110 Y HA -0.118 4.431 4.550 -0.003 0.000 0.288 110 Y C 2.237 178.270 175.900 0.221 0.000 1.136 110 Y CA 1.181 59.373 58.100 0.154 0.000 1.147 110 Y CB -0.422 38.096 38.460 0.096 0.000 0.987 110 Y HN -0.105 nan 8.280 nan 0.000 0.509 111 L N -0.948 120.354 121.223 0.131 0.000 2.079 111 L HA -0.255 4.083 4.340 -0.003 0.000 0.210 111 L C 2.805 179.659 176.870 -0.027 0.000 1.081 111 L CA 1.670 56.526 54.840 0.027 0.000 0.752 111 L CB -0.872 41.241 42.059 0.090 0.000 0.896 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 S N -0.622 115.095 115.700 0.028 0.000 2.356 112 S HA -0.263 4.206 4.470 -0.003 0.000 0.223 112 S C 1.741 176.338 174.600 -0.005 0.000 1.032 112 S CA 1.459 59.670 58.200 0.018 0.000 1.005 112 S CB -0.427 62.806 63.200 0.054 0.000 0.867 112 S HN 0.556 nan 8.310 nan 0.000 0.449 113 W N 1.951 123.161 121.300 -0.151 0.000 2.355 113 W HA -0.052 4.606 4.660 -0.003 0.000 0.309 113 W C 2.015 178.391 176.519 -0.239 0.000 1.206 113 W CA 1.495 58.735 57.345 -0.176 0.000 1.284 113 W CB -0.710 28.645 29.460 -0.175 0.000 1.145 113 W HN 0.375 nan 8.180 nan 0.000 0.502 114 L N 1.364 122.327 121.223 -0.434 0.000 2.012 114 L HA -0.292 4.047 4.340 -0.003 0.000 0.210 114 L C 2.152 178.724 176.870 -0.496 0.000 1.073 114 L CA 2.255 56.703 54.840 -0.655 0.000 0.748 114 L CB -0.872 40.924 42.059 -0.438 0.000 0.891 114 L HN -0.028 nan 8.230 nan 0.000 0.431 115 N N 0.508 119.032 118.700 -0.294 0.000 2.120 115 N HA -0.146 4.593 4.740 -0.003 0.000 0.188 115 N C 1.769 177.140 175.510 -0.231 0.000 1.024 115 N CA 1.553 54.484 53.050 -0.198 0.000 0.852 115 N CB -0.460 37.971 38.487 -0.094 0.000 1.003 115 N HN 0.518 nan 8.380 nan 0.000 0.424 116 A N 0.513 123.176 122.820 -0.262 0.000 2.119 116 A HA -0.054 4.264 4.320 -0.003 0.000 0.217 116 A C 2.208 179.598 177.584 -0.322 0.000 1.153 116 A CA 1.482 53.379 52.037 -0.234 0.000 0.692 116 A CB -0.434 18.467 19.000 -0.165 0.000 0.799 116 A HN 0.426 nan 8.150 nan 0.000 0.458 117 S N -0.839 114.549 115.700 -0.521 0.000 2.528 117 S HA 0.273 4.742 4.470 -0.003 0.000 0.219 117 S C 0.604 174.962 174.600 -0.405 0.000 0.985 117 S CA -0.276 57.606 58.200 -0.530 0.000 0.914 117 S CB -0.498 62.184 63.200 -0.864 0.000 0.776 117 S HN 0.367 nan 8.310 nan 0.000 0.526 118 L N 1.394 122.366 121.223 -0.418 0.000 2.421 118 L HA 0.450 4.788 4.340 -0.003 0.000 0.263 118 L C 0.650 177.340 176.870 -0.300 0.000 1.122 118 L CA -1.088 53.443 54.840 -0.515 0.000 0.804 118 L CB 0.345 41.846 42.059 -0.931 0.000 1.150 118 L HN 0.173 nan 8.230 nan 0.000 0.457 119 L N 0.000 121.084 121.223 -0.232 0.000 2.949 119 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 119 L CA 0.000 54.855 54.840 0.024 0.000 0.813 119 L CB 0.000 42.114 42.059 0.092 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502