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 1wwp_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKALATLKE LAFLEDPSPV ERDAAIQRFE YTFEAFWKAL QAYLREKEGL DATA SEQUENCE EGASPKGVIR LAREVGLLRD EEARLALGXV DDRSLTVHTY NEPLARAIFR DATA SEQUENCE RLPDYARLXE QVLGRLRR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.653 177.584 0.116 0.000 1.274 2 A CA 0.000 52.099 52.037 0.104 0.000 0.836 2 A CB 0.000 19.059 19.000 0.098 0.000 0.831 3 E N 1.005 121.260 120.200 0.093 0.000 2.068 3 E HA -0.254 4.123 4.350 0.045 0.000 0.207 3 E C 1.852 178.505 176.600 0.089 0.000 1.032 3 E CA 1.949 58.400 56.400 0.086 0.000 0.839 3 E CB -0.096 29.642 29.700 0.063 0.000 0.758 3 E HN 0.395 nan 8.360 nan 0.000 0.457 4 K N 0.223 120.670 120.400 0.078 0.000 2.097 4 K HA -0.017 4.330 4.320 0.045 0.000 0.206 4 K C 2.006 178.678 176.600 0.120 0.000 1.049 4 K CA 1.301 57.636 56.287 0.079 0.000 0.933 4 K CB -0.309 32.223 32.500 0.053 0.000 0.717 4 K HN 0.177 nan 8.250 nan 0.000 0.442 5 A N 1.097 124.008 122.820 0.153 0.000 1.930 5 A HA -0.140 4.207 4.320 0.045 0.000 0.217 5 A C 2.076 179.798 177.584 0.230 0.000 1.175 5 A CA 1.135 53.341 52.037 0.282 0.000 0.627 5 A CB -0.508 18.698 19.000 0.342 0.000 0.815 5 A HN 0.308 nan 8.150 nan 0.000 0.443 6 L N -0.252 121.066 121.223 0.158 0.000 2.191 6 L HA -0.057 4.310 4.340 0.045 0.000 0.212 6 L C 2.488 179.424 176.870 0.110 0.000 1.103 6 L CA 1.856 56.767 54.840 0.117 0.000 0.769 6 L CB -0.730 41.392 42.059 0.106 0.000 0.908 6 L HN 0.345 nan 8.230 nan 0.000 0.438 7 A N -1.227 121.663 122.820 0.118 0.000 1.897 7 A HA -0.161 4.186 4.320 0.045 0.000 0.215 7 A C 2.340 179.991 177.584 0.112 0.000 1.181 7 A CA 1.897 54.000 52.037 0.111 0.000 0.620 7 A CB -1.156 17.901 19.000 0.096 0.000 0.821 7 A HN 0.587 nan 8.150 nan 0.000 0.443 8 T N -1.804 112.829 114.554 0.131 0.000 2.867 8 T HA -0.099 4.278 4.350 0.045 0.000 0.268 8 T C 1.767 176.518 174.700 0.086 0.000 1.057 8 T CA 1.382 63.562 62.100 0.133 0.000 1.136 8 T CB -0.443 68.552 68.868 0.213 0.000 0.874 8 T HN 0.239 nan 8.240 nan 0.000 0.466 9 L N 1.184 122.439 121.223 0.053 0.000 2.027 9 L HA 0.139 4.506 4.340 0.045 0.000 0.206 9 L C 2.440 179.281 176.870 -0.050 0.000 1.074 9 L CA 1.731 56.561 54.840 -0.017 0.000 0.745 9 L CB -0.721 41.324 42.059 -0.025 0.000 0.898 9 L HN 0.106 nan 8.230 nan 0.000 0.433 10 K N -0.266 120.136 120.400 0.003 0.000 2.211 10 K HA -0.190 4.157 4.320 0.045 0.000 0.204 10 K C 1.882 178.563 176.600 0.135 0.000 1.047 10 K CA 1.590 57.909 56.287 0.053 0.000 0.935 10 K CB -0.183 32.499 32.500 0.303 0.000 0.728 10 K HN 0.540 nan 8.250 nan 0.000 0.452 11 E N 0.408 120.672 120.200 0.107 0.000 2.160 11 E HA -0.174 4.203 4.350 0.045 0.000 0.195 11 E C 1.699 178.360 176.600 0.102 0.000 0.991 11 E CA 1.026 57.494 56.400 0.114 0.000 0.810 11 E CB 0.053 29.808 29.700 0.092 0.000 0.742 11 E HN 0.310 nan 8.360 nan 0.000 0.466 12 L N -0.974 120.284 121.223 0.059 0.000 2.609 12 L HA 0.239 4.606 4.340 0.045 0.000 0.230 12 L C 2.248 179.168 176.870 0.082 0.000 1.064 12 L CA 0.242 55.136 54.840 0.092 0.000 0.873 12 L CB 0.087 42.206 42.059 0.100 0.000 1.139 12 L HN -0.011 nan 8.230 nan 0.000 0.490 13 A N 0.256 122.961 122.820 -0.192 0.000 2.070 13 A HA -0.112 4.235 4.320 0.045 0.000 0.220 13 A C 1.438 178.611 177.584 -0.684 0.000 1.159 13 A CA 1.413 53.113 52.037 -0.562 0.000 0.656 13 A CB -0.536 17.965 19.000 -0.830 0.000 0.800 13 A HN 0.377 nan 8.150 nan 0.000 0.453 14 F N -0.342 119.594 119.950 -0.024 0.000 2.639 14 F HA 0.361 4.899 4.527 0.019 0.000 0.300 14 F C 0.233 176.070 175.800 0.061 0.000 1.109 14 F CA -0.650 57.337 58.000 -0.022 0.000 1.335 14 F CB -0.258 38.730 39.000 -0.019 0.000 1.014 14 F HN -0.044 nan 8.300 nan 0.000 0.537 15 L N 0.845 122.233 121.223 0.275 0.000 2.360 15 L HA 0.126 4.493 4.340 0.045 0.000 0.276 15 L C 1.731 178.767 176.870 0.276 0.000 1.121 15 L CA 0.023 55.019 54.840 0.260 0.000 0.845 15 L CB 1.123 43.322 42.059 0.233 0.000 1.143 15 L HN 0.222 nan 8.230 nan 0.000 0.452 16 E N 1.967 122.267 120.200 0.166 0.000 2.031 16 E HA -0.205 4.172 4.350 0.045 0.000 0.193 16 E C 0.179 176.846 176.600 0.112 0.000 0.994 16 E CA 1.236 57.715 56.400 0.132 0.000 0.800 16 E CB 0.375 30.122 29.700 0.078 0.000 0.752 16 E HN 0.620 nan 8.360 nan 0.000 0.447 17 D N 0.729 121.162 120.400 0.054 0.000 2.400 17 D HA 0.191 4.858 4.640 0.045 0.000 0.272 17 D C -2.508 173.750 176.300 -0.069 0.000 1.220 17 D CA -1.958 52.037 54.000 -0.008 0.000 0.897 17 D CB 0.971 41.766 40.800 -0.007 0.000 1.134 17 D HN 0.028 nan 8.370 nan 0.000 0.507 18 P HA 0.199 nan 4.420 nan 0.000 0.274 18 P C 0.031 177.203 177.300 -0.212 0.000 1.231 18 P CA -0.371 62.580 63.100 -0.248 0.000 0.790 18 P CB 1.109 32.466 31.700 -0.572 0.000 0.951 19 S N 1.576 117.187 115.700 -0.149 0.000 2.645 19 S HA 0.257 4.754 4.470 0.045 0.000 0.266 19 S C -1.745 172.774 174.600 -0.134 0.000 1.258 19 S CA -1.016 57.118 58.200 -0.110 0.000 0.990 19 S CB -0.070 63.090 63.200 -0.067 0.000 0.967 19 S HN 0.250 nan 8.310 nan 0.000 0.556 20 P HA -0.035 nan 4.420 nan 0.000 0.218 20 P C 1.439 178.699 177.300 -0.067 0.000 1.149 20 P CA 0.531 63.579 63.100 -0.086 0.000 0.817 20 P CB -0.103 31.568 31.700 -0.048 0.000 0.785 21 V N 0.250 120.134 119.914 -0.049 0.000 2.270 21 V HA -0.246 3.901 4.120 0.045 0.000 0.245 21 V C 2.214 178.285 176.094 -0.037 0.000 1.043 21 V CA 1.886 64.169 62.300 -0.028 0.000 1.014 21 V CB -1.227 30.588 31.823 -0.014 0.000 0.645 21 V HN 0.182 nan 8.190 nan 0.000 0.447 22 E N -0.010 120.153 120.200 -0.062 0.000 2.085 22 E HA -0.268 4.109 4.350 0.045 0.000 0.194 22 E C 2.403 178.946 176.600 -0.095 0.000 0.994 22 E CA 1.388 57.751 56.400 -0.063 0.000 0.801 22 E CB -0.254 29.398 29.700 -0.080 0.000 0.743 22 E HN 0.444 nan 8.360 nan 0.000 0.453 23 R N 0.974 121.352 120.500 -0.203 0.000 2.073 23 R HA -0.182 4.185 4.340 0.045 0.000 0.234 23 R C 1.580 177.849 176.300 -0.051 0.000 1.134 23 R CA 1.933 57.876 56.100 -0.261 0.000 0.952 23 R CB -0.044 30.041 30.300 -0.359 0.000 0.850 23 R HN 0.083 nan 8.270 nan 0.000 0.433 24 D N 0.243 120.624 120.400 -0.031 0.000 2.117 24 D HA -0.136 4.531 4.640 0.045 0.000 0.197 24 D C 1.706 178.030 176.300 0.041 0.000 0.987 24 D CA 1.526 55.538 54.000 0.020 0.000 0.829 24 D CB -0.277 40.537 40.800 0.022 0.000 0.961 24 D HN 0.402 nan 8.370 nan 0.000 0.460 25 A N 0.879 123.718 122.820 0.032 0.000 1.933 25 A HA -0.026 4.321 4.320 0.045 0.000 0.218 25 A C 2.294 179.910 177.584 0.053 0.000 1.175 25 A CA 2.074 54.139 52.037 0.048 0.000 0.628 25 A CB -0.646 18.380 19.000 0.043 0.000 0.814 25 A HN 0.234 nan 8.150 nan 0.000 0.444 26 A N -0.201 122.664 122.820 0.075 0.000 1.969 26 A HA -0.027 4.320 4.320 0.045 0.000 0.218 26 A C 2.083 179.735 177.584 0.113 0.000 1.169 26 A CA 1.410 53.513 52.037 0.110 0.000 0.635 26 A CB -0.533 18.625 19.000 0.263 0.000 0.810 26 A HN 0.500 nan 8.150 nan 0.000 0.445 27 I N -0.810 119.836 120.570 0.127 0.000 2.252 27 I HA -0.251 3.946 4.170 0.045 0.000 0.245 27 I C 2.727 178.926 176.117 0.137 0.000 1.102 27 I CA 1.669 63.069 61.300 0.167 0.000 1.385 27 I CB -0.245 37.835 38.000 0.134 0.000 1.064 27 I HN 0.438 nan 8.210 nan 0.000 0.414 28 Q N 1.559 121.398 119.800 0.065 0.000 2.050 28 Q HA -0.199 4.168 4.340 0.045 0.000 0.202 28 Q C 2.208 178.113 176.000 -0.158 0.000 0.980 28 Q CA 1.796 57.616 55.803 0.029 0.000 0.840 28 Q CB -0.142 28.643 28.738 0.078 0.000 0.898 28 Q HN 0.322 nan 8.270 nan 0.000 0.424 29 R N -0.816 119.518 120.500 -0.276 0.000 2.092 29 R HA -0.088 4.279 4.340 0.045 0.000 0.231 29 R C 2.182 178.145 176.300 -0.563 0.000 1.119 29 R CA 1.185 56.799 56.100 -0.810 0.000 0.970 29 R CB -0.556 29.512 30.300 -0.387 0.000 0.864 29 R HN 0.341 nan 8.270 nan 0.000 0.440 30 F N 2.513 122.297 119.950 -0.277 0.000 2.126 30 F HA -0.164 4.387 4.527 0.041 0.000 0.299 30 F C 1.763 177.528 175.800 -0.058 0.000 1.096 30 F CA 1.454 59.378 58.000 -0.126 0.000 1.255 30 F CB -0.220 38.752 39.000 -0.047 0.000 0.997 30 F HN -0.040 nan 8.300 nan 0.000 0.479 31 E N -0.481 119.509 120.200 -0.350 0.000 2.023 31 E HA -0.285 4.092 4.350 0.045 0.000 0.196 31 E C 2.150 178.707 176.600 -0.072 0.000 1.003 31 E CA 2.116 58.331 56.400 -0.309 0.000 0.809 31 E CB -0.791 28.860 29.700 -0.081 0.000 0.755 31 E HN 0.740 nan 8.360 nan 0.000 0.449 32 Y N 0.228 120.530 120.300 0.004 0.000 2.439 32 Y HA 0.026 4.601 4.550 0.041 0.000 0.292 32 Y C 2.083 178.016 175.900 0.054 0.000 1.130 32 Y CA 1.027 59.151 58.100 0.040 0.000 1.254 32 Y CB -0.945 37.537 38.460 0.037 0.000 1.000 32 Y HN -0.168 nan 8.280 nan 0.000 0.554 33 T N 1.051 115.662 114.554 0.096 0.000 2.896 33 T HA -0.106 4.271 4.350 0.045 0.000 0.263 33 T C 1.447 176.251 174.700 0.173 0.000 1.050 33 T CA 1.356 63.548 62.100 0.153 0.000 1.140 33 T CB -0.619 68.284 68.868 0.059 0.000 0.877 33 T HN 0.489 nan 8.240 nan 0.000 0.457 34 F N 2.621 122.510 119.950 -0.102 0.000 2.075 34 F HA -0.134 4.418 4.527 0.042 0.000 0.297 34 F C 2.356 178.300 175.800 0.239 0.000 1.113 34 F CA 1.339 59.318 58.000 -0.034 0.000 1.218 34 F CB -0.108 38.627 39.000 -0.443 0.000 0.984 34 F HN -0.021 nan 8.300 nan 0.000 0.472 35 E N 0.860 121.249 120.200 0.314 0.000 2.085 35 E HA -0.228 4.149 4.350 0.045 0.000 0.194 35 E C 2.395 178.935 176.600 -0.100 0.000 0.994 35 E CA 1.314 57.858 56.400 0.239 0.000 0.801 35 E CB -1.037 28.815 29.700 0.254 0.000 0.743 35 E HN 0.537 nan 8.360 nan 0.000 0.453 36 A N 0.599 123.422 122.820 0.005 0.000 1.969 36 A HA -0.126 4.221 4.320 0.045 0.000 0.218 36 A C 2.031 179.569 177.584 -0.076 0.000 1.169 36 A CA 0.952 52.955 52.037 -0.056 0.000 0.635 36 A CB -0.634 18.398 19.000 0.053 0.000 0.810 36 A HN 0.249 nan 8.150 nan 0.000 0.445 37 F N 0.692 120.562 119.950 -0.135 0.000 2.084 37 F HA -0.158 4.398 4.527 0.048 0.000 0.296 37 F C 2.356 178.068 175.800 -0.147 0.000 1.111 37 F CA 1.840 59.767 58.000 -0.122 0.000 1.224 37 F CB -0.498 38.452 39.000 -0.085 0.000 0.991 37 F HN 0.624 nan 8.300 nan 0.000 0.471 38 W N 1.254 122.256 121.300 -0.496 0.000 2.425 38 W HA -0.062 4.624 4.660 0.043 0.000 0.277 38 W C 1.416 177.717 176.519 -0.364 0.000 1.231 38 W CA 0.611 57.631 57.345 -0.542 0.000 1.248 38 W CB -0.938 28.208 29.460 -0.524 0.000 1.117 38 W HN -0.033 nan 8.180 nan 0.000 0.568 39 K N 1.410 121.249 120.400 -0.936 0.000 2.097 39 K HA -0.065 4.282 4.320 0.045 0.000 0.205 39 K C 2.494 178.828 176.600 -0.443 0.000 1.050 39 K CA 1.838 57.607 56.287 -0.863 0.000 0.938 39 K CB -0.975 31.059 32.500 -0.776 0.000 0.718 39 K HN 0.258 nan 8.250 nan 0.000 0.442 40 A N 1.217 123.817 122.820 -0.366 0.000 1.930 40 A HA -0.071 4.276 4.320 0.045 0.000 0.217 40 A C 2.326 179.782 177.584 -0.213 0.000 1.175 40 A CA 0.960 52.852 52.037 -0.242 0.000 0.627 40 A CB -0.520 18.357 19.000 -0.204 0.000 0.815 40 A HN 0.160 nan 8.150 nan 0.000 0.443 41 L N -0.796 120.225 121.223 -0.336 0.000 2.046 41 L HA -0.245 4.122 4.340 0.045 0.000 0.208 41 L C 2.947 179.784 176.870 -0.054 0.000 1.077 41 L CA 1.890 56.593 54.840 -0.228 0.000 0.747 41 L CB -0.447 41.400 42.059 -0.352 0.000 0.896 41 L HN 0.634 nan 8.230 nan 0.000 0.432 42 Q N -0.073 119.677 119.800 -0.084 0.000 2.061 42 Q HA -0.266 4.101 4.340 0.045 0.000 0.204 42 Q C 2.192 178.171 176.000 -0.036 0.000 0.984 42 Q CA 2.107 57.896 55.803 -0.025 0.000 0.846 42 Q CB -0.102 28.599 28.738 -0.062 0.000 0.902 42 Q HN 0.529 nan 8.270 nan 0.000 0.421 43 A N -0.166 122.608 122.820 -0.075 0.000 1.933 43 A HA -0.209 4.138 4.320 0.045 0.000 0.218 43 A C 1.894 179.472 177.584 -0.010 0.000 1.175 43 A CA 1.405 53.409 52.037 -0.055 0.000 0.628 43 A CB -1.022 17.933 19.000 -0.074 0.000 0.814 43 A HN 0.695 nan 8.150 nan 0.000 0.444 44 Y N 0.359 120.602 120.300 -0.095 0.000 2.145 44 Y HA -0.137 4.442 4.550 0.048 0.000 0.286 44 Y C 1.965 177.834 175.900 -0.052 0.000 1.145 44 Y CA 1.872 59.929 58.100 -0.071 0.000 1.148 44 Y CB -0.285 38.128 38.460 -0.080 0.000 0.981 44 Y HN 0.207 nan 8.280 nan 0.000 0.507 45 L N -0.055 121.210 121.223 0.070 0.000 2.083 45 L HA -0.229 4.138 4.340 0.045 0.000 0.209 45 L C 2.753 179.575 176.870 -0.081 0.000 1.083 45 L CA 1.698 56.537 54.840 -0.001 0.000 0.752 45 L CB -0.512 41.583 42.059 0.059 0.000 0.899 45 L HN 0.184 nan 8.230 nan 0.000 0.433 46 R N 0.349 120.810 120.500 -0.065 0.000 2.061 46 R HA -0.173 4.194 4.340 0.045 0.000 0.230 46 R C 2.168 178.406 176.300 -0.103 0.000 1.140 46 R CA 1.791 57.851 56.100 -0.067 0.000 0.940 46 R CB -0.071 30.199 30.300 -0.050 0.000 0.839 46 R HN 0.375 nan 8.270 nan 0.000 0.429 47 E N -0.242 119.877 120.200 -0.136 0.000 2.072 47 E HA -0.122 4.255 4.350 0.045 0.000 0.190 47 E C 1.856 178.330 176.600 -0.209 0.000 0.982 47 E CA 0.910 57.220 56.400 -0.149 0.000 0.803 47 E CB 0.214 29.836 29.700 -0.130 0.000 0.755 47 E HN 0.217 nan 8.360 nan 0.000 0.453 48 K N 0.197 120.377 120.400 -0.366 0.000 2.284 48 K HA 0.057 4.404 4.320 0.045 0.000 0.198 48 K C 1.453 177.888 176.600 -0.275 0.000 1.048 48 K CA 0.628 56.669 56.287 -0.411 0.000 0.987 48 K CB 0.489 32.479 32.500 -0.849 0.000 0.800 48 K HN 0.041 nan 8.250 nan 0.000 0.486 49 E N -0.471 119.591 120.200 -0.229 0.000 2.434 49 E HA 0.104 4.481 4.350 0.045 0.000 0.207 49 E C 0.896 177.451 176.600 -0.075 0.000 0.929 49 E CA 0.614 56.944 56.400 -0.117 0.000 1.001 49 E CB 0.615 30.272 29.700 -0.072 0.000 1.016 49 E HN 0.342 nan 8.360 nan 0.000 0.502 50 G N 1.831 110.583 108.800 -0.079 0.000 2.137 50 G HA2 -0.261 3.726 3.960 0.045 0.000 0.237 50 G HA3 -0.261 3.726 3.960 0.045 0.000 0.237 50 G C 0.036 174.917 174.900 -0.033 0.000 1.002 50 G CA 0.334 45.403 45.100 -0.052 0.000 0.702 50 G HN 0.155 nan 8.290 nan 0.000 0.515 51 L N 0.737 121.942 121.223 -0.030 0.000 2.295 51 L HA 0.539 4.906 4.340 0.045 0.000 0.285 51 L C -0.077 176.792 176.870 -0.002 0.000 1.035 51 L CA -0.878 53.956 54.840 -0.009 0.000 0.806 51 L CB 1.343 43.403 42.059 0.002 0.000 1.214 51 L HN 0.072 nan 8.230 nan 0.000 0.426 52 E N 3.007 123.211 120.200 0.006 0.000 2.133 52 E HA 0.505 4.882 4.350 0.045 0.000 0.274 52 E C -0.272 176.347 176.600 0.032 0.000 0.930 52 E CA -0.398 56.011 56.400 0.016 0.000 0.770 52 E CB 2.439 32.145 29.700 0.011 0.000 1.104 52 E HN 0.726 nan 8.360 nan 0.000 0.403 53 G N 0.569 109.401 108.800 0.053 0.000 2.513 53 G HA2 0.499 4.486 3.960 0.045 0.000 0.317 53 G HA3 0.499 4.486 3.960 0.045 0.000 0.317 53 G C 0.226 175.196 174.900 0.115 0.000 1.277 53 G CA -0.303 44.841 45.100 0.073 0.000 0.955 53 G HN 0.460 nan 8.290 nan 0.000 0.484 54 A N 1.308 124.187 122.820 0.098 0.000 1.942 54 A HA 0.471 4.818 4.320 0.045 0.000 0.209 54 A C 1.681 179.360 177.584 0.157 0.000 1.214 54 A CA 1.361 53.477 52.037 0.131 0.000 0.686 54 A CB -0.279 18.765 19.000 0.074 0.000 0.871 54 A HN 1.327 nan 8.150 nan 0.000 0.460 55 S N -1.535 114.164 115.700 -0.002 0.000 2.664 55 S HA 0.553 5.050 4.470 0.045 0.000 0.304 55 S C -2.228 172.082 174.600 -0.484 0.000 1.099 55 S CA -1.270 56.774 58.200 -0.260 0.000 1.003 55 S CB 1.552 64.646 63.200 -0.177 0.000 1.092 55 S HN -0.061 nan 8.310 nan 0.000 0.525 56 P HA -0.104 nan 4.420 nan 0.000 0.215 56 P C 1.150 178.292 177.300 -0.263 0.000 1.157 56 P CA 1.488 64.096 63.100 -0.819 0.000 0.874 56 P CB 0.072 31.289 31.700 -0.805 0.000 0.790 57 K N -1.110 119.182 120.400 -0.180 0.000 2.097 57 K HA -0.040 4.307 4.320 0.045 0.000 0.205 57 K C 2.301 178.878 176.600 -0.039 0.000 1.050 57 K CA 1.497 57.743 56.287 -0.068 0.000 0.938 57 K CB -0.917 31.552 32.500 -0.051 0.000 0.718 57 K HN 0.159 nan 8.250 nan 0.000 0.442 58 G N 0.632 109.402 108.800 -0.050 0.000 2.408 58 G HA2 -0.182 3.805 3.960 0.045 0.000 0.217 58 G HA3 -0.182 3.805 3.960 0.045 0.000 0.217 58 G C 1.519 176.427 174.900 0.015 0.000 1.150 58 G CA 0.486 45.580 45.100 -0.010 0.000 0.776 58 G HN 0.082 nan 8.290 nan 0.000 0.542 59 V N 1.035 120.963 119.914 0.024 0.000 2.427 59 V HA -0.114 4.033 4.120 0.045 0.000 0.248 59 V C 2.751 178.872 176.094 0.045 0.000 1.051 59 V CA 1.333 63.672 62.300 0.065 0.000 1.048 59 V CB -0.316 31.602 31.823 0.157 0.000 0.666 59 V HN 0.380 nan 8.190 nan 0.000 0.456 60 I N -0.522 120.068 120.570 0.033 0.000 2.226 60 I HA -0.204 3.993 4.170 0.045 0.000 0.245 60 I C 2.766 178.910 176.117 0.046 0.000 1.100 60 I CA 1.353 62.683 61.300 0.051 0.000 1.374 60 I CB -0.403 37.636 38.000 0.064 0.000 1.057 60 I HN 0.229 nan 8.210 nan 0.000 0.413 61 R N 0.600 121.120 120.500 0.033 0.000 2.081 61 R HA -0.129 4.238 4.340 0.045 0.000 0.235 61 R C 2.267 178.587 176.300 0.033 0.000 1.131 61 R CA 1.295 57.413 56.100 0.030 0.000 0.960 61 R CB -0.636 29.677 30.300 0.021 0.000 0.856 61 R HN 0.393 nan 8.270 nan 0.000 0.436 62 L N 0.261 121.505 121.223 0.035 0.000 2.072 62 L HA -0.063 4.304 4.340 0.045 0.000 0.205 62 L C 2.752 179.651 176.870 0.048 0.000 1.079 62 L CA 1.053 55.916 54.840 0.038 0.000 0.752 62 L CB -0.638 41.444 42.059 0.039 0.000 0.906 62 L HN 0.157 nan 8.230 nan 0.000 0.436 63 A N 0.260 123.111 122.820 0.052 0.000 1.940 63 A HA -0.260 4.087 4.320 0.045 0.000 0.219 63 A C 2.451 180.069 177.584 0.056 0.000 1.176 63 A CA 1.923 53.995 52.037 0.058 0.000 0.631 63 A CB -0.598 18.430 19.000 0.046 0.000 0.814 63 A HN 0.375 nan 8.150 nan 0.000 0.446 64 R N 0.439 120.970 120.500 0.051 0.000 2.066 64 R HA -0.191 4.176 4.340 0.045 0.000 0.232 64 R C 2.199 178.524 176.300 0.041 0.000 1.131 64 R CA 1.838 57.966 56.100 0.047 0.000 0.955 64 R CB -0.409 29.917 30.300 0.043 0.000 0.851 64 R HN 0.792 nan 8.270 nan 0.000 0.432 65 E N -0.276 119.947 120.200 0.037 0.000 2.153 65 E HA -0.138 4.239 4.350 0.045 0.000 0.194 65 E C 1.794 178.416 176.600 0.036 0.000 0.988 65 E CA 1.189 57.608 56.400 0.032 0.000 0.811 65 E CB -0.276 29.440 29.700 0.027 0.000 0.746 65 E HN 0.195 nan 8.360 nan 0.000 0.466 66 V N 0.464 120.405 119.914 0.045 0.000 3.306 66 V HA 0.070 4.217 4.120 0.045 0.000 0.264 66 V C 1.530 177.658 176.094 0.056 0.000 1.149 66 V CA 1.351 63.682 62.300 0.052 0.000 1.143 66 V CB 0.003 31.867 31.823 0.069 0.000 0.767 66 V HN 0.681 nan 8.190 nan 0.000 0.476 67 G N -0.795 108.035 108.800 0.051 0.000 2.194 67 G HA2 -0.241 3.746 3.960 0.045 0.000 0.236 67 G HA3 -0.241 3.746 3.960 0.045 0.000 0.236 67 G C 0.614 175.542 174.900 0.048 0.000 0.987 67 G CA 0.362 45.489 45.100 0.046 0.000 0.635 67 G HN 0.351 nan 8.290 nan 0.000 0.520 68 L N 0.066 121.321 121.223 0.054 0.000 2.265 68 L HA 0.336 4.703 4.340 0.045 0.000 0.215 68 L C 1.262 178.157 176.870 0.041 0.000 1.117 68 L CA 1.570 56.431 54.840 0.036 0.000 0.782 68 L CB -0.094 41.980 42.059 0.024 0.000 0.914 68 L HN 0.434 nan 8.230 nan 0.000 0.441 69 L N -0.275 120.980 121.223 0.052 0.000 2.409 69 L HA 0.388 4.755 4.340 0.045 0.000 0.272 69 L C -0.153 176.748 176.870 0.052 0.000 0.980 69 L CA -0.993 53.884 54.840 0.062 0.000 0.826 69 L CB 1.652 43.758 42.059 0.078 0.000 1.268 69 L HN -0.165 nan 8.230 nan 0.000 0.407 70 R N 1.022 121.550 120.500 0.048 0.000 2.707 70 R HA 0.066 4.433 4.340 0.045 0.000 0.270 70 R C 0.471 176.796 176.300 0.042 0.000 1.083 70 R CA -0.457 55.667 56.100 0.040 0.000 1.182 70 R CB 0.516 30.837 30.300 0.035 0.000 1.084 70 R HN 0.542 nan 8.270 nan 0.000 0.528 71 D N 1.299 121.720 120.400 0.036 0.000 2.133 71 D HA -0.204 4.463 4.640 0.045 0.000 0.195 71 D C 1.527 177.850 176.300 0.039 0.000 0.997 71 D CA 1.543 55.564 54.000 0.035 0.000 0.840 71 D CB 0.091 40.908 40.800 0.028 0.000 0.947 71 D HN 0.633 nan 8.370 nan 0.000 0.452 72 E N 0.521 120.743 120.200 0.036 0.000 2.077 72 E HA -0.184 4.193 4.350 0.045 0.000 0.193 72 E C 1.765 178.395 176.600 0.050 0.000 0.989 72 E CA 0.937 57.360 56.400 0.038 0.000 0.800 72 E CB 0.134 29.853 29.700 0.031 0.000 0.746 72 E HN 0.336 nan 8.360 nan 0.000 0.452 73 E N 0.350 120.583 120.200 0.055 0.000 2.051 73 E HA -0.204 4.173 4.350 0.045 0.000 0.192 73 E C 2.124 178.773 176.600 0.082 0.000 0.991 73 E CA 0.868 57.310 56.400 0.070 0.000 0.799 73 E CB -0.200 29.543 29.700 0.071 0.000 0.748 73 E HN 0.343 nan 8.360 nan 0.000 0.449 74 A N 2.018 124.882 122.820 0.073 0.000 1.873 74 A HA -0.245 4.102 4.320 0.045 0.000 0.218 74 A C 2.129 179.756 177.584 0.072 0.000 1.193 74 A CA 1.503 53.585 52.037 0.075 0.000 0.629 74 A CB -0.444 18.591 19.000 0.059 0.000 0.826 74 A HN 0.037 nan 8.150 nan 0.000 0.447 75 R N -0.626 119.910 120.500 0.061 0.000 2.091 75 R HA -0.050 4.317 4.340 0.045 0.000 0.238 75 R C 2.133 178.478 176.300 0.075 0.000 1.136 75 R CA 1.071 57.206 56.100 0.058 0.000 0.959 75 R CB -1.193 29.135 30.300 0.047 0.000 0.856 75 R HN 0.613 nan 8.270 nan 0.000 0.437 76 L N 0.432 121.709 121.223 0.090 0.000 2.131 76 L HA -0.118 4.249 4.340 0.045 0.000 0.210 76 L C 2.132 179.076 176.870 0.123 0.000 1.092 76 L CA 1.496 56.417 54.840 0.135 0.000 0.759 76 L CB -0.498 41.644 42.059 0.140 0.000 0.903 76 L HN 0.132 nan 8.230 nan 0.000 0.435 77 A N 0.037 122.916 122.820 0.098 0.000 1.873 77 A HA -0.192 4.155 4.320 0.045 0.000 0.215 77 A C 2.128 179.765 177.584 0.088 0.000 1.186 77 A CA 1.276 53.372 52.037 0.098 0.000 0.616 77 A CB -0.634 18.456 19.000 0.151 0.000 0.823 77 A HN 0.455 nan 8.150 nan 0.000 0.442 78 L N -0.285 120.984 121.223 0.077 0.000 2.191 78 L HA -0.023 4.344 4.340 0.045 0.000 0.212 78 L C 1.921 178.816 176.870 0.041 0.000 1.103 78 L CA 0.282 55.156 54.840 0.058 0.000 0.769 78 L CB -0.853 41.233 42.059 0.045 0.000 0.908 78 L HN 0.474 nan 8.230 nan 0.000 0.438 82 D N 1.172 121.538 120.400 -0.057 0.000 2.117 82 D HA -0.138 4.529 4.640 0.045 0.000 0.198 82 D C 1.484 177.772 176.300 -0.020 0.000 0.982 82 D CA 1.782 55.763 54.000 -0.032 0.000 0.828 82 D CB -0.016 40.783 40.800 -0.001 0.000 0.967 82 D HN 0.443 nan 8.370 nan 0.000 0.464 83 D N 0.087 120.487 120.400 0.001 0.000 2.178 83 D HA -0.124 4.543 4.640 0.045 0.000 0.201 83 D C 2.048 178.399 176.300 0.084 0.000 0.980 83 D CA 0.522 54.558 54.000 0.060 0.000 0.842 83 D CB -0.026 40.836 40.800 0.104 0.000 0.948 83 D HN 0.020 nan 8.370 nan 0.000 0.472 84 R N 0.925 121.389 120.500 -0.060 0.000 2.120 84 R HA -0.068 4.299 4.340 0.045 0.000 0.234 84 R C 1.889 178.110 176.300 -0.133 0.000 1.123 84 R CA 1.706 57.656 56.100 -0.251 0.000 0.975 84 R CB -0.567 29.169 30.300 -0.941 0.000 0.866 84 R HN 0.157 nan 8.270 nan 0.000 0.446 85 S N -0.926 114.724 115.700 -0.084 0.000 2.522 85 S HA 0.020 4.517 4.470 0.045 0.000 0.227 85 S C 1.657 176.302 174.600 0.075 0.000 0.986 85 S CA 0.536 58.729 58.200 -0.012 0.000 0.929 85 S CB -0.089 63.108 63.200 -0.006 0.000 0.769 85 S HN 0.361 nan 8.310 nan 0.000 0.529 86 L N 1.775 123.050 121.223 0.087 0.000 2.590 86 L HA 0.106 4.473 4.340 0.045 0.000 0.227 86 L C 2.648 179.605 176.870 0.145 0.000 1.099 86 L CA 0.805 55.745 54.840 0.167 0.000 0.872 86 L CB -0.475 41.651 42.059 0.111 0.000 1.088 86 L HN 0.487 nan 8.230 nan 0.000 0.479 87 T N -3.368 111.241 114.554 0.091 0.000 2.849 87 T HA -0.200 4.177 4.350 0.045 0.000 0.270 87 T C 1.680 176.394 174.700 0.023 0.000 1.066 87 T CA 1.238 63.387 62.100 0.082 0.000 1.130 87 T CB -0.533 68.394 68.868 0.097 0.000 0.864 87 T HN 0.167 nan 8.240 nan 0.000 0.481 88 V N 1.247 121.120 119.914 -0.068 0.000 3.380 88 V HA 0.050 4.197 4.120 0.045 0.000 0.268 88 V C 1.023 176.920 176.094 -0.329 0.000 1.168 88 V CA 0.918 63.094 62.300 -0.206 0.000 1.156 88 V CB -0.873 30.773 31.823 -0.295 0.000 0.785 88 V HN 0.734 nan 8.190 nan 0.000 0.487 89 H N -0.942 118.164 119.070 0.059 0.000 2.512 89 H HA 0.207 4.790 4.556 0.045 0.000 0.276 89 H C 1.523 176.897 175.328 0.077 0.000 1.126 89 H CA 0.650 56.741 56.048 0.071 0.000 1.060 89 H CB 0.287 30.078 29.762 0.048 0.000 1.646 89 H HN 0.495 nan 8.280 nan 0.000 0.571 90 T N -2.154 112.482 114.554 0.136 0.000 3.434 90 T HA -0.125 4.252 4.350 0.045 0.000 0.249 90 T C 1.333 176.100 174.700 0.112 0.000 1.050 90 T CA -0.139 62.022 62.100 0.102 0.000 0.952 90 T CB -0.641 68.275 68.868 0.080 0.000 1.046 90 T HN 0.395 nan 8.240 nan 0.000 0.590 91 Y N 2.676 123.000 120.300 0.040 0.000 2.457 91 Y HA 0.202 4.779 4.550 0.044 0.000 0.292 91 Y C 0.108 176.022 175.900 0.023 0.000 1.125 91 Y CA -0.572 57.543 58.100 0.025 0.000 1.254 91 Y CB -0.360 38.117 38.460 0.027 0.000 1.012 91 Y HN 0.261 nan 8.280 nan 0.000 0.555 92 N N 2.366 120.934 118.700 -0.220 0.000 2.408 92 N HA -0.003 4.764 4.740 0.045 0.000 0.257 92 N C 0.733 176.138 175.510 -0.175 0.000 1.064 92 N CA 0.102 52.985 53.050 -0.279 0.000 0.952 92 N CB 0.931 39.344 38.487 -0.123 0.000 1.093 92 N HN 0.429 nan 8.380 nan 0.000 0.490 93 E N 1.806 121.884 120.200 -0.202 0.000 2.114 93 E HA -0.196 4.181 4.350 0.045 0.000 0.199 93 E C -0.838 175.715 176.600 -0.078 0.000 1.008 93 E CA 1.492 57.819 56.400 -0.123 0.000 0.810 93 E CB -0.710 28.920 29.700 -0.117 0.000 0.739 93 E HN 0.477 nan 8.360 nan 0.000 0.456 94 P HA -0.210 nan 4.420 nan 0.000 0.210 94 P C 1.680 178.962 177.300 -0.030 0.000 1.185 94 P CA 1.032 64.104 63.100 -0.047 0.000 0.924 94 P CB -0.123 31.549 31.700 -0.048 0.000 0.786 95 L N -0.928 120.280 121.223 -0.024 0.000 1.963 95 L HA -0.313 4.054 4.340 0.045 0.000 0.220 95 L C 2.302 179.177 176.870 0.008 0.000 1.076 95 L CA 2.350 57.189 54.840 -0.001 0.000 0.772 95 L CB -1.197 40.875 42.059 0.021 0.000 0.892 95 L HN -0.029 nan 8.230 nan 0.000 0.435 96 A N -0.195 122.628 122.820 0.005 0.000 1.903 96 A HA -0.309 4.038 4.320 0.045 0.000 0.219 96 A C 2.232 179.835 177.584 0.033 0.000 1.191 96 A CA 2.317 54.365 52.037 0.017 0.000 0.638 96 A CB -0.679 18.316 19.000 -0.007 0.000 0.823 96 A HN 0.500 nan 8.150 nan 0.000 0.451 97 R N -0.945 119.560 120.500 0.008 0.000 2.092 97 R HA -0.007 4.360 4.340 0.045 0.000 0.231 97 R C 2.501 178.836 176.300 0.059 0.000 1.119 97 R CA 1.101 57.222 56.100 0.035 0.000 0.970 97 R CB -0.426 29.871 30.300 -0.005 0.000 0.864 97 R HN 0.538 nan 8.270 nan 0.000 0.440 98 A N 1.276 124.104 122.820 0.014 0.000 1.930 98 A HA -0.119 4.229 4.320 0.045 0.000 0.217 98 A C 2.038 179.598 177.584 -0.041 0.000 1.175 98 A CA 1.061 53.089 52.037 -0.014 0.000 0.627 98 A CB -0.282 18.706 19.000 -0.019 0.000 0.815 98 A HN 0.078 nan 8.150 nan 0.000 0.443 99 I N -1.513 119.044 120.570 -0.022 0.000 2.202 99 I HA -0.171 4.026 4.170 0.045 0.000 0.242 99 I C 2.325 178.358 176.117 -0.141 0.000 1.091 99 I CA 1.225 62.479 61.300 -0.077 0.000 1.368 99 I CB -1.461 36.522 38.000 -0.029 0.000 1.058 99 I HN 0.431 nan 8.210 nan 0.000 0.410 100 F N 2.492 122.342 119.950 -0.166 0.000 2.202 100 F HA -0.210 4.340 4.527 0.038 0.000 0.301 100 F C 2.653 178.328 175.800 -0.209 0.000 1.082 100 F CA 1.575 59.468 58.000 -0.180 0.000 1.313 100 F CB -0.289 38.639 39.000 -0.120 0.000 1.024 100 F HN -0.018 nan 8.300 nan 0.000 0.495 101 R N -0.262 120.129 120.500 -0.182 0.000 2.189 101 R HA -0.087 4.280 4.340 0.045 0.000 0.223 101 R C 2.001 178.065 176.300 -0.393 0.000 1.092 101 R CA 1.287 57.240 56.100 -0.245 0.000 0.989 101 R CB -0.217 30.017 30.300 -0.110 0.000 0.876 101 R HN 0.314 nan 8.270 nan 0.000 0.457 102 R N 0.066 120.269 120.500 -0.496 0.000 2.254 102 R HA 0.137 4.504 4.340 0.045 0.000 0.195 102 R C 2.043 177.723 176.300 -1.034 0.000 0.957 102 R CA 0.180 55.829 56.100 -0.752 0.000 1.024 102 R CB -0.011 29.790 30.300 -0.831 0.000 0.952 102 R HN 0.113 nan 8.270 nan 0.000 0.484 103 L N 1.025 121.742 121.223 -0.843 0.000 2.081 103 L HA -0.161 4.206 4.340 0.045 0.000 0.212 103 L C -0.735 175.784 176.870 -0.585 0.000 1.080 103 L CA 1.660 56.073 54.840 -0.712 0.000 0.754 103 L CB -1.585 40.073 42.059 -0.669 0.000 0.893 103 L HN 0.093 nan 8.230 nan 0.000 0.433 104 P HA -0.178 nan 4.420 nan 0.000 0.215 104 P C 0.886 178.118 177.300 -0.114 0.000 1.163 104 P CA 1.651 64.567 63.100 -0.306 0.000 0.894 104 P CB -0.006 31.608 31.700 -0.145 0.000 0.791 105 D N -2.300 117.974 120.400 -0.210 0.000 2.117 105 D HA -0.183 4.484 4.640 0.045 0.000 0.197 105 D C 1.852 178.155 176.300 0.006 0.000 0.987 105 D CA 1.113 55.048 54.000 -0.108 0.000 0.829 105 D CB -0.889 39.811 40.800 -0.167 0.000 0.961 105 D HN 0.172 nan 8.370 nan 0.000 0.460 106 Y N 1.150 121.373 120.300 -0.128 0.000 2.128 106 Y HA -0.076 4.499 4.550 0.043 0.000 0.284 106 Y C 2.493 178.334 175.900 -0.099 0.000 1.154 106 Y CA 0.453 58.490 58.100 -0.105 0.000 1.149 106 Y CB -1.261 37.125 38.460 -0.123 0.000 0.976 106 Y HN -0.060 nan 8.280 nan 0.000 0.505 107 A N 0.472 123.322 122.820 0.051 0.000 1.883 107 A HA -0.242 4.105 4.320 0.045 0.000 0.217 107 A C 2.391 180.028 177.584 0.089 0.000 1.186 107 A CA 2.009 54.062 52.037 0.028 0.000 0.624 107 A CB -0.652 18.286 19.000 -0.103 0.000 0.822 107 A HN 0.439 nan 8.150 nan 0.000 0.444 108 R N -0.960 119.617 120.500 0.128 0.000 2.073 108 R HA 0.065 4.432 4.340 0.045 0.000 0.234 108 R C 1.392 177.719 176.300 0.045 0.000 1.134 108 R CA 0.608 56.771 56.100 0.105 0.000 0.952 108 R CB -0.651 29.706 30.300 0.094 0.000 0.850 108 R HN 0.506 nan 8.270 nan 0.000 0.433 112 Q N 0.669 120.497 119.800 0.047 0.000 2.123 112 Q HA -0.037 4.331 4.340 0.045 0.000 0.199 112 Q C 2.101 178.138 176.000 0.061 0.000 0.966 112 Q CA 1.817 57.648 55.803 0.046 0.000 0.845 112 Q CB 0.379 29.140 28.738 0.038 0.000 0.907 112 Q HN 0.168 nan 8.270 nan 0.000 0.439 113 V N 1.153 121.130 119.914 0.105 0.000 2.307 113 V HA -0.249 3.898 4.120 0.045 0.000 0.245 113 V C 2.214 178.368 176.094 0.100 0.000 1.045 113 V CA 1.444 63.829 62.300 0.142 0.000 1.024 113 V CB -0.560 31.465 31.823 0.336 0.000 0.651 113 V HN 0.348 nan 8.190 nan 0.000 0.449 114 L N 0.524 121.850 121.223 0.171 0.000 2.081 114 L HA -0.153 4.214 4.340 0.045 0.000 0.212 114 L C 2.654 179.533 176.870 0.015 0.000 1.080 114 L CA 1.788 56.682 54.840 0.091 0.000 0.754 114 L CB -1.281 40.861 42.059 0.139 0.000 0.893 114 L HN 0.495 nan 8.230 nan 0.000 0.433 115 G N 0.207 109.024 108.800 0.028 0.000 2.545 115 G HA2 -0.291 3.696 3.960 0.045 0.000 0.217 115 G HA3 -0.291 3.696 3.960 0.045 0.000 0.217 115 G C 1.627 176.517 174.900 -0.016 0.000 1.218 115 G CA 0.835 45.941 45.100 0.011 0.000 0.787 115 G HN 0.322 nan 8.290 nan 0.000 0.571 116 R N 0.148 120.631 120.500 -0.028 0.000 2.170 116 R HA 0.006 4.373 4.340 0.045 0.000 0.242 116 R C 2.378 178.606 176.300 -0.120 0.000 1.145 116 R CA 0.833 56.902 56.100 -0.052 0.000 0.984 116 R CB -0.515 29.754 30.300 -0.050 0.000 0.869 116 R HN 0.347 nan 8.270 nan 0.000 0.455 117 L N 0.888 121.987 121.223 -0.206 0.000 2.633 117 L HA -0.052 4.315 4.340 0.045 0.000 0.235 117 L C 1.311 178.119 176.870 -0.103 0.000 1.163 117 L CA 0.607 55.221 54.840 -0.376 0.000 0.859 117 L CB -0.398 41.407 42.059 -0.424 0.000 0.973 117 L HN 0.131 nan 8.230 nan 0.000 0.451 118 R N 0.861 121.344 120.500 -0.028 0.000 2.387 118 R HA -0.014 4.353 4.340 0.045 0.000 0.203 118 R C 0.125 176.467 176.300 0.069 0.000 1.121 118 R CA -0.008 56.108 56.100 0.026 0.000 1.129 118 R CB -0.352 29.958 30.300 0.018 0.000 0.905 118 R HN 0.235 nan 8.270 nan 0.000 0.477 119 R N 0.000 120.585 120.500 0.141 0.000 2.786 119 R HA 0.000 4.367 4.340 0.045 0.000 0.208 119 R CA 0.000 56.203 56.100 0.171 0.000 0.921 119 R CB 0.000 30.351 30.300 0.084 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535