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 3h0l_1_L DATA FIRST_RESID 2 DATA SEQUENCE VDREWVLKIA KLARLELKEE EIEVFQKQLS DILDFIDQLK ELDTENVEPY DATA SEQUENCE IQEFEETPMR EDEPHPSLDR EKALMNAPER KDGFFVVPRV V 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.057 176.094 -0.061 0.000 1.182 2 V CA 0.000 62.153 62.300 -0.245 0.000 1.235 2 V CB 0.000 31.434 31.823 -0.647 0.000 1.184 3 D N 2.621 123.036 120.400 0.026 0.000 2.370 3 D HA 0.088 4.728 4.640 -0.000 0.000 0.235 3 D C 1.081 177.494 176.300 0.188 0.000 1.228 3 D CA 0.486 54.558 54.000 0.120 0.000 0.884 3 D CB 0.782 41.677 40.800 0.158 0.000 1.201 3 D HN 0.649 nan 8.370 nan 0.000 0.456 4 R N 1.221 121.802 120.500 0.135 0.000 2.081 4 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 4 R C 1.819 178.203 176.300 0.141 0.000 1.131 4 R CA 1.474 57.651 56.100 0.130 0.000 0.960 4 R CB -0.041 30.307 30.300 0.080 0.000 0.856 4 R HN 0.550 nan 8.270 nan 0.000 0.436 5 E N -0.509 119.768 120.200 0.129 0.000 2.086 5 E HA -0.275 4.075 4.350 -0.000 0.000 0.200 5 E C 1.581 178.266 176.600 0.142 0.000 1.012 5 E CA 1.819 58.286 56.400 0.112 0.000 0.812 5 E CB -0.309 29.454 29.700 0.105 0.000 0.743 5 E HN 0.519 nan 8.360 nan 0.000 0.453 6 W N 0.476 121.788 121.300 0.020 0.000 2.354 6 W HA -0.235 4.425 4.660 0.000 0.000 0.315 6 W C 2.139 178.673 176.519 0.026 0.000 1.206 6 W CA 1.776 59.133 57.345 0.020 0.000 1.290 6 W CB -0.605 28.867 29.460 0.020 0.000 1.152 6 W HN -0.097 nan 8.180 nan 0.000 0.489 7 V N 1.303 121.406 119.914 0.315 0.000 2.282 7 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 7 V C 2.344 178.418 176.094 -0.033 0.000 1.057 7 V CA 2.177 64.570 62.300 0.154 0.000 1.032 7 V CB -1.137 30.859 31.823 0.288 0.000 0.645 7 V HN 0.275 nan 8.190 nan 0.000 0.447 8 L N -0.425 120.801 121.223 0.005 0.000 2.093 8 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 8 L C 2.595 179.415 176.870 -0.083 0.000 1.085 8 L CA 1.846 56.673 54.840 -0.021 0.000 0.755 8 L CB -0.535 41.529 42.059 0.008 0.000 0.904 8 L HN 0.331 nan 8.230 nan 0.000 0.435 9 K N 0.410 120.730 120.400 -0.133 0.000 2.025 9 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 9 K C 2.113 178.564 176.600 -0.248 0.000 1.049 9 K CA 1.218 57.404 56.287 -0.170 0.000 0.933 9 K CB 0.113 32.507 32.500 -0.176 0.000 0.714 9 K HN 0.113 nan 8.250 nan 0.000 0.438 10 I N 1.597 121.912 120.570 -0.424 0.000 2.252 10 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 10 I C 2.560 178.525 176.117 -0.252 0.000 1.102 10 I CA 1.373 62.404 61.300 -0.450 0.000 1.385 10 I CB -1.566 35.944 38.000 -0.816 0.000 1.064 10 I HN 0.217 nan 8.210 nan 0.000 0.414 11 A N 0.439 123.146 122.820 -0.188 0.000 1.972 11 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 11 A C 2.439 179.980 177.584 -0.073 0.000 1.169 11 A CA 1.380 53.362 52.037 -0.092 0.000 0.635 11 A CB -0.481 18.501 19.000 -0.029 0.000 0.810 11 A HN 0.315 nan 8.150 nan 0.000 0.446 12 K N -0.350 120.001 120.400 -0.082 0.000 2.026 12 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 12 K C 1.897 178.458 176.600 -0.064 0.000 1.048 12 K CA 1.326 57.577 56.287 -0.061 0.000 0.929 12 K CB -0.333 32.131 32.500 -0.059 0.000 0.713 12 K HN 0.506 nan 8.250 nan 0.000 0.439 13 L N 0.203 121.373 121.223 -0.087 0.000 2.079 13 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 13 L C 2.236 179.066 176.870 -0.067 0.000 1.081 13 L CA 1.312 56.105 54.840 -0.079 0.000 0.752 13 L CB -0.315 41.683 42.059 -0.101 0.000 0.896 13 L HN 0.218 nan 8.230 nan 0.000 0.433 14 A N -1.559 121.217 122.820 -0.073 0.000 2.251 14 A HA 0.038 4.358 4.320 -0.000 0.000 0.209 14 A C 0.642 178.202 177.584 -0.041 0.000 1.187 14 A CA -0.235 51.767 52.037 -0.059 0.000 0.823 14 A CB 0.038 18.996 19.000 -0.071 0.000 0.846 14 A HN 0.335 nan 8.150 nan 0.000 0.486 15 R N -1.245 119.232 120.500 -0.037 0.000 3.264 15 R HA -0.155 4.185 4.340 -0.000 0.000 0.251 15 R C -1.143 175.149 176.300 -0.014 0.000 0.971 15 R CA 0.624 56.709 56.100 -0.024 0.000 0.658 15 R CB -2.768 27.519 30.300 -0.022 0.000 1.095 15 R HN 0.534 nan 8.270 nan 0.000 0.443 16 L N 0.281 121.498 121.223 -0.010 0.000 2.319 16 L HA 0.329 4.669 4.340 -0.000 0.000 0.281 16 L C 0.892 177.771 176.870 0.015 0.000 1.005 16 L CA -0.401 54.446 54.840 0.012 0.000 0.828 16 L CB 1.936 44.013 42.059 0.029 0.000 1.227 16 L HN 0.088 nan 8.230 nan 0.000 0.415 17 E N 4.903 125.113 120.200 0.017 0.000 1.893 17 E HA 0.266 4.616 4.350 -0.000 0.000 0.269 17 E C -0.694 175.920 176.600 0.024 0.000 1.129 17 E CA -0.494 55.915 56.400 0.014 0.000 0.904 17 E CB 0.490 30.195 29.700 0.007 0.000 1.077 17 E HN 0.522 nan 8.360 nan 0.000 0.407 18 L N 3.981 125.224 121.223 0.034 0.000 2.416 18 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 18 L C 0.688 177.561 176.870 0.006 0.000 1.161 18 L CA 0.127 54.990 54.840 0.039 0.000 0.845 18 L CB 0.504 42.606 42.059 0.073 0.000 1.119 18 L HN 0.386 nan 8.230 nan 0.000 0.464 19 K N 1.482 121.873 120.400 -0.016 0.000 2.202 19 K HA 0.011 4.331 4.320 -0.000 0.000 0.264 19 K C 0.737 177.310 176.600 -0.045 0.000 1.010 19 K CA -0.367 55.902 56.287 -0.029 0.000 0.940 19 K CB 1.000 33.477 32.500 -0.038 0.000 0.983 19 K HN 0.389 nan 8.250 nan 0.000 0.475 20 E N 1.933 122.112 120.200 -0.034 0.000 2.160 20 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 20 E C 0.863 177.430 176.600 -0.054 0.000 0.991 20 E CA 1.719 58.100 56.400 -0.032 0.000 0.810 20 E CB 0.130 29.817 29.700 -0.021 0.000 0.742 20 E HN 0.541 nan 8.360 nan 0.000 0.466 21 E N 0.348 120.505 120.200 -0.073 0.000 2.085 21 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 21 E C 1.991 178.485 176.600 -0.176 0.000 0.994 21 E CA 1.628 57.967 56.400 -0.101 0.000 0.801 21 E CB -0.141 29.502 29.700 -0.096 0.000 0.743 21 E HN 0.438 nan 8.360 nan 0.000 0.453 22 E N 0.383 120.440 120.200 -0.238 0.000 2.072 22 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 22 E C 2.184 178.570 176.600 -0.356 0.000 0.982 22 E CA 0.841 56.945 56.400 -0.492 0.000 0.803 22 E CB -0.191 29.228 29.700 -0.468 0.000 0.755 22 E HN 0.261 nan 8.360 nan 0.000 0.453 23 I N 1.278 121.781 120.570 -0.112 0.000 2.185 23 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 23 I C 2.598 178.732 176.117 0.029 0.000 1.088 23 I CA 1.545 62.856 61.300 0.018 0.000 1.347 23 I CB -0.349 37.668 38.000 0.028 0.000 1.041 23 I HN 0.147 nan 8.210 nan 0.000 0.415 24 E N 0.732 120.917 120.200 -0.025 0.000 2.072 24 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 24 E C 2.268 178.868 176.600 -0.000 0.000 0.982 24 E CA 0.933 57.331 56.400 -0.004 0.000 0.803 24 E CB 0.185 29.873 29.700 -0.020 0.000 0.755 24 E HN 0.230 nan 8.360 nan 0.000 0.453 25 V N 0.529 120.398 119.914 -0.074 0.000 2.307 25 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 25 V C 1.883 178.044 176.094 0.111 0.000 1.045 25 V CA 1.440 63.706 62.300 -0.057 0.000 1.024 25 V CB -0.525 31.180 31.823 -0.198 0.000 0.651 25 V HN 0.320 nan 8.190 nan 0.000 0.449 26 F N 0.343 120.322 119.950 0.047 0.000 2.502 26 F HA -0.049 4.477 4.527 -0.000 0.000 0.298 26 F C 2.412 178.271 175.800 0.097 0.000 1.111 26 F CA 0.471 58.515 58.000 0.073 0.000 1.445 26 F CB -0.979 38.073 39.000 0.085 0.000 1.081 26 F HN 0.260 nan 8.300 nan 0.000 0.558 27 Q N 0.063 120.013 119.800 0.250 0.000 2.046 27 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 27 Q C 2.398 178.455 176.000 0.095 0.000 0.975 27 Q CA 1.398 57.299 55.803 0.163 0.000 0.836 27 Q CB -0.146 28.659 28.738 0.113 0.000 0.896 27 Q HN 0.315 nan 8.270 nan 0.000 0.428 28 K N 0.708 121.159 120.400 0.085 0.000 2.031 28 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 28 K C 2.018 178.653 176.600 0.058 0.000 1.049 28 K CA 1.202 57.519 56.287 0.050 0.000 0.939 28 K CB 0.094 32.616 32.500 0.037 0.000 0.717 28 K HN 0.189 nan 8.250 nan 0.000 0.438 29 Q N 0.515 120.379 119.800 0.107 0.000 2.061 29 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 29 Q C 2.238 178.278 176.000 0.067 0.000 0.984 29 Q CA 1.631 57.494 55.803 0.099 0.000 0.846 29 Q CB -0.076 28.770 28.738 0.179 0.000 0.902 29 Q HN 0.304 nan 8.270 nan 0.000 0.421 30 L N -0.108 121.169 121.223 0.089 0.000 2.141 30 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 30 L C 2.438 179.290 176.870 -0.030 0.000 1.094 30 L CA 0.626 55.497 54.840 0.051 0.000 0.763 30 L CB -0.310 41.835 42.059 0.144 0.000 0.908 30 L HN 0.125 nan 8.230 nan 0.000 0.437 31 S N -0.079 115.587 115.700 -0.057 0.000 2.359 31 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 31 S C 1.544 176.121 174.600 -0.038 0.000 1.035 31 S CA 1.573 59.716 58.200 -0.095 0.000 1.018 31 S CB -0.300 62.855 63.200 -0.076 0.000 0.876 31 S HN 0.442 nan 8.310 nan 0.000 0.448 32 D N 1.330 121.727 120.400 -0.005 0.000 2.092 32 D HA -0.052 4.588 4.640 -0.000 0.000 0.193 32 D C 1.879 178.215 176.300 0.060 0.000 0.994 32 D CA 0.940 54.950 54.000 0.016 0.000 0.828 32 D CB -0.468 40.331 40.800 -0.001 0.000 0.963 32 D HN 0.348 nan 8.370 nan 0.000 0.450 33 I N 0.313 120.915 120.570 0.054 0.000 2.226 33 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 33 I C 2.147 178.347 176.117 0.138 0.000 1.100 33 I CA 0.472 61.845 61.300 0.121 0.000 1.374 33 I CB -0.086 37.961 38.000 0.077 0.000 1.057 33 I HN 0.009 nan 8.210 nan 0.000 0.413 34 L N 0.341 121.593 121.223 0.048 0.000 2.131 34 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 34 L C 2.051 178.930 176.870 0.014 0.000 1.092 34 L CA 1.841 56.686 54.840 0.009 0.000 0.759 34 L CB -1.155 40.858 42.059 -0.076 0.000 0.903 34 L HN 0.274 nan 8.230 nan 0.000 0.435 35 D N -1.604 118.815 120.400 0.033 0.000 2.149 35 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 35 D C 2.075 178.426 176.300 0.085 0.000 0.972 35 D CA 0.821 54.844 54.000 0.039 0.000 0.835 35 D CB -0.173 40.649 40.800 0.037 0.000 0.966 35 D HN 0.249 nan 8.370 nan 0.000 0.476 36 F N 2.147 122.082 119.950 -0.024 0.000 2.102 36 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 36 F C 2.037 177.828 175.800 -0.015 0.000 1.105 36 F CA 1.126 59.116 58.000 -0.017 0.000 1.239 36 F CB -0.272 38.721 39.000 -0.013 0.000 0.991 36 F HN -0.066 nan 8.300 nan 0.000 0.474 37 I N -2.400 118.099 120.570 -0.119 0.000 3.793 37 I HA 0.122 4.292 4.170 -0.000 0.000 0.315 37 I C 0.355 176.385 176.117 -0.145 0.000 1.275 37 I CA 0.300 61.472 61.300 -0.214 0.000 1.214 37 I CB -0.656 37.312 38.000 -0.054 0.000 1.018 37 I HN -0.072 nan 8.210 nan 0.000 0.439 38 D N 2.389 122.727 120.400 -0.103 0.000 2.688 38 D HA 0.060 4.700 4.640 -0.000 0.000 0.228 38 D C 0.812 177.061 176.300 -0.085 0.000 1.116 38 D CA 0.155 54.112 54.000 -0.072 0.000 1.023 38 D CB 0.423 41.197 40.800 -0.044 0.000 1.100 38 D HN 0.389 nan 8.370 nan 0.000 0.487 39 Q N 0.902 120.639 119.800 -0.105 0.000 2.214 39 Q HA 0.147 4.487 4.340 -0.000 0.000 0.229 39 Q C 1.794 177.754 176.000 -0.067 0.000 0.835 39 Q CA -0.023 55.724 55.803 -0.094 0.000 0.953 39 Q CB 0.704 29.363 28.738 -0.131 0.000 1.131 39 Q HN 0.481 nan 8.270 nan 0.000 0.501 40 L N 0.381 121.569 121.223 -0.059 0.000 2.341 40 L HA 0.024 4.364 4.340 -0.000 0.000 0.214 40 L C 2.039 178.892 176.870 -0.029 0.000 1.115 40 L CA 0.565 55.379 54.840 -0.043 0.000 0.820 40 L CB -0.171 41.864 42.059 -0.039 0.000 0.944 40 L HN 0.085 nan 8.230 nan 0.000 0.452 41 K N 0.785 121.168 120.400 -0.027 0.000 2.160 41 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 41 K C 1.805 178.395 176.600 -0.017 0.000 1.047 41 K CA 1.609 57.884 56.287 -0.019 0.000 0.930 41 K CB -0.133 32.356 32.500 -0.018 0.000 0.720 41 K HN 0.433 nan 8.250 nan 0.000 0.450 42 E N 0.627 120.814 120.200 -0.021 0.000 2.209 42 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 42 E C 0.333 176.924 176.600 -0.015 0.000 0.993 42 E CA 0.537 56.925 56.400 -0.018 0.000 0.819 42 E CB -0.111 29.575 29.700 -0.022 0.000 0.745 42 E HN 0.246 nan 8.360 nan 0.000 0.477 43 L N 1.649 122.863 121.223 -0.015 0.000 2.334 43 L HA 0.201 4.541 4.340 -0.000 0.000 0.277 43 L C -0.051 176.815 176.870 -0.007 0.000 1.075 43 L CA -0.801 54.032 54.840 -0.011 0.000 0.804 43 L CB 0.898 42.949 42.059 -0.012 0.000 1.174 43 L HN -0.079 nan 8.230 nan 0.000 0.438 44 D N 0.674 121.072 120.400 -0.004 0.000 2.295 44 D HA 0.182 4.822 4.640 -0.000 0.000 0.248 44 D C 0.529 176.830 176.300 0.002 0.000 1.154 44 D CA -0.185 53.815 54.000 -0.001 0.000 0.857 44 D CB 1.074 41.873 40.800 -0.001 0.000 1.117 44 D HN 0.597 nan 8.370 nan 0.000 0.468 45 T N -0.067 114.489 114.554 0.003 0.000 3.111 45 T HA 0.156 4.506 4.350 -0.000 0.000 0.284 45 T C 0.265 174.970 174.700 0.008 0.000 0.983 45 T CA -0.619 61.485 62.100 0.008 0.000 0.900 45 T CB 0.067 68.941 68.868 0.009 0.000 1.132 45 T HN 0.213 nan 8.240 nan 0.000 0.531 46 E N 3.179 123.382 120.200 0.006 0.000 2.452 46 E HA 0.115 4.465 4.350 -0.000 0.000 0.261 46 E C 0.387 176.991 176.600 0.006 0.000 0.987 46 E CA 0.117 56.521 56.400 0.005 0.000 0.926 46 E CB 0.137 29.839 29.700 0.004 0.000 0.934 46 E HN 0.315 nan 8.360 nan 0.000 0.452 47 N N -0.263 118.440 118.700 0.006 0.000 2.878 47 N HA -0.165 4.575 4.740 -0.000 0.000 0.247 47 N C -0.893 174.622 175.510 0.007 0.000 1.021 47 N CA 0.658 53.711 53.050 0.005 0.000 0.873 47 N CB -0.869 37.620 38.487 0.003 0.000 1.128 47 N HN 0.158 nan 8.380 nan 0.000 0.571 48 V N 1.331 121.251 119.914 0.011 0.000 2.448 48 V HA 0.244 4.364 4.120 -0.000 0.000 0.295 48 V C 0.365 176.470 176.094 0.019 0.000 1.025 48 V CA -0.719 61.590 62.300 0.016 0.000 0.859 48 V CB 2.358 34.194 31.823 0.020 0.000 0.988 48 V HN -0.037 nan 8.190 nan 0.000 0.431 49 E N 5.529 125.740 120.200 0.018 0.000 2.316 49 E HA 0.286 4.636 4.350 -0.000 0.000 0.275 49 E C -2.126 174.496 176.600 0.037 0.000 1.029 49 E CA -1.531 54.880 56.400 0.019 0.000 0.871 49 E CB 0.886 30.588 29.700 0.004 0.000 1.022 49 E HN 0.485 nan 8.360 nan 0.000 0.418 50 P HA -0.112 nan 4.420 nan 0.000 0.265 50 P C -0.327 177.031 177.300 0.097 0.000 1.187 50 P CA 0.172 63.318 63.100 0.076 0.000 0.766 50 P CB 0.146 31.884 31.700 0.063 0.000 0.820 51 Y N 3.635 123.948 120.300 0.021 0.000 2.729 51 Y HA 0.114 4.664 4.550 -0.000 0.000 0.331 51 Y C 0.331 176.254 175.900 0.039 0.000 1.208 51 Y CA 0.444 58.560 58.100 0.027 0.000 1.521 51 Y CB -0.146 38.326 38.460 0.020 0.000 1.233 51 Y HN 0.141 nan 8.280 nan 0.000 0.539 52 I N 5.990 126.298 120.570 -0.437 0.000 2.689 52 I HA 0.252 4.422 4.170 -0.000 0.000 0.299 52 I C -0.688 175.113 176.117 -0.527 0.000 1.059 52 I CA -1.426 59.710 61.300 -0.273 0.000 1.055 52 I CB 2.007 39.999 38.000 -0.014 0.000 1.243 52 I HN 0.551 nan 8.210 nan 0.000 0.425 53 Q N 3.542 123.233 119.800 -0.183 0.000 2.392 53 Q HA 0.228 4.568 4.340 -0.000 0.000 0.262 53 Q C -0.521 175.524 176.000 0.075 0.000 1.003 53 Q CA -0.279 55.489 55.803 -0.059 0.000 0.888 53 Q CB 1.318 30.109 28.738 0.088 0.000 1.260 53 Q HN 0.512 nan 8.270 nan 0.000 0.435 54 E N 1.838 122.064 120.200 0.043 0.000 2.373 54 E HA 0.248 4.598 4.350 -0.000 0.000 0.267 54 E C -0.947 175.781 176.600 0.213 0.000 1.032 54 E CA -0.006 56.431 56.400 0.061 0.000 0.889 54 E CB 0.424 30.110 29.700 -0.023 0.000 0.984 54 E HN 0.497 nan 8.360 nan 0.000 0.425 55 F N 0.389 120.316 119.950 -0.038 0.000 2.665 55 F HA 0.301 4.828 4.527 0.000 0.000 0.308 55 F C 0.245 176.032 175.800 -0.021 0.000 1.112 55 F CA -0.974 57.012 58.000 -0.023 0.000 0.972 55 F CB 0.973 39.961 39.000 -0.019 0.000 1.295 55 F HN 0.239 nan 8.300 nan 0.000 0.440 56 E N 0.786 120.983 120.200 -0.005 0.000 2.042 56 E HA 0.162 4.512 4.350 -0.000 0.000 0.189 56 E C -0.410 176.167 176.600 -0.039 0.000 0.974 56 E CA 1.411 57.756 56.400 -0.093 0.000 0.806 56 E CB 0.229 29.914 29.700 -0.024 0.000 0.769 56 E HN 0.722 nan 8.360 nan 0.000 0.451 57 E N -0.394 119.895 120.200 0.149 0.000 2.288 57 E HA 0.301 4.651 4.350 -0.000 0.000 0.268 57 E C -1.118 175.685 176.600 0.337 0.000 0.885 57 E CA -0.625 55.892 56.400 0.195 0.000 0.767 57 E CB 1.945 31.703 29.700 0.097 0.000 1.220 57 E HN -0.052 nan 8.360 nan 0.000 0.427 58 T N 3.669 118.393 114.554 0.283 0.000 2.829 58 T HA 0.113 4.463 4.350 -0.000 0.000 0.293 58 T C -2.251 172.481 174.700 0.053 0.000 0.970 58 T CA -0.848 61.325 62.100 0.121 0.000 1.168 58 T CB -0.026 68.888 68.868 0.078 0.000 0.911 58 T HN 0.125 nan 8.240 nan 0.000 0.535 59 P HA 0.278 nan 4.420 nan 0.000 0.265 59 P C -0.454 176.843 177.300 -0.004 0.000 1.222 59 P CA 0.200 63.300 63.100 0.000 0.000 0.767 59 P CB 0.322 32.007 31.700 -0.025 0.000 0.801 60 M N 2.231 121.837 119.600 0.009 0.000 2.691 60 M HA 0.525 5.005 4.480 -0.000 0.000 0.293 60 M C 0.013 176.321 176.300 0.013 0.000 1.259 60 M CA -0.913 54.391 55.300 0.007 0.000 0.827 60 M CB 3.217 35.822 32.600 0.009 0.000 1.753 60 M HN 0.160 nan 8.290 nan 0.000 0.465 61 R N 0.809 121.315 120.500 0.011 0.000 2.686 61 R HA 0.380 4.720 4.340 -0.000 0.000 0.286 61 R C -1.116 175.186 176.300 0.002 0.000 0.969 61 R CA -0.642 55.469 56.100 0.018 0.000 0.898 61 R CB 1.657 31.974 30.300 0.028 0.000 1.183 61 R HN 0.555 nan 8.270 nan 0.000 0.456 62 E N 1.768 121.970 120.200 0.003 0.000 2.418 62 E HA -0.061 4.289 4.350 -0.000 0.000 0.261 62 E C -0.569 176.003 176.600 -0.047 0.000 1.070 62 E CA 0.128 56.519 56.400 -0.015 0.000 0.931 62 E CB 0.637 30.333 29.700 -0.007 0.000 0.954 62 E HN 0.541 nan 8.360 nan 0.000 0.439 63 D N 1.927 122.300 120.400 -0.046 0.000 2.688 63 D HA 0.036 4.676 4.640 -0.000 0.000 0.228 63 D C -0.870 175.379 176.300 -0.085 0.000 1.116 63 D CA 0.121 54.083 54.000 -0.063 0.000 1.023 63 D CB -0.272 40.504 40.800 -0.040 0.000 1.100 63 D HN 0.202 nan 8.370 nan 0.000 0.487 64 E N 1.436 121.550 120.200 -0.143 0.000 2.199 64 E HA 0.380 4.730 4.350 -0.000 0.000 0.265 64 E C -2.225 174.196 176.600 -0.298 0.000 0.882 64 E CA -2.050 54.251 56.400 -0.165 0.000 0.759 64 E CB 1.435 31.062 29.700 -0.122 0.000 1.148 64 E HN 0.192 nan 8.360 nan 0.000 0.412 65 P HA -0.009 nan 4.420 nan 0.000 0.265 65 P C -1.064 176.141 177.300 -0.159 0.000 1.193 65 P CA 0.330 63.334 63.100 -0.160 0.000 0.765 65 P CB 0.438 32.103 31.700 -0.059 0.000 0.823 66 H N 1.840 120.909 119.070 -0.001 0.000 2.529 66 H HA 0.366 4.922 4.556 -0.000 0.000 0.348 66 H C -1.827 173.500 175.328 -0.001 0.000 1.152 66 H CA -2.206 53.841 56.048 -0.001 0.000 1.202 66 H CB -0.133 29.629 29.762 -0.001 0.000 1.562 66 H HN 0.280 nan 8.280 nan 0.000 0.515 67 P HA 0.023 nan 4.420 nan 0.000 0.260 67 P C 0.060 177.393 177.300 0.056 0.000 1.185 67 P CA 0.329 63.468 63.100 0.065 0.000 0.763 67 P CB 0.547 32.270 31.700 0.040 0.000 0.776 68 S N 1.870 117.594 115.700 0.039 0.000 2.596 68 S HA 0.158 4.628 4.470 -0.000 0.000 0.260 68 S C 0.248 174.861 174.600 0.020 0.000 1.336 68 S CA -0.517 57.701 58.200 0.030 0.000 0.993 68 S CB 0.164 63.376 63.200 0.019 0.000 0.923 68 S HN 0.361 nan 8.310 nan 0.000 0.567 69 L N 2.132 123.367 121.223 0.020 0.000 2.426 69 L HA 0.210 4.550 4.340 -0.000 0.000 0.271 69 L C 0.056 176.929 176.870 0.004 0.000 1.169 69 L CA -0.050 54.799 54.840 0.015 0.000 0.836 69 L CB 0.371 42.444 42.059 0.024 0.000 1.112 69 L HN 0.546 nan 8.230 nan 0.000 0.465 70 D N 2.772 123.171 120.400 -0.001 0.000 2.450 70 D HA -0.020 4.620 4.640 -0.000 0.000 0.247 70 D C 1.235 177.523 176.300 -0.021 0.000 1.162 70 D CA 0.424 54.417 54.000 -0.012 0.000 0.879 70 D CB 0.690 41.483 40.800 -0.011 0.000 1.163 70 D HN 0.542 nan 8.370 nan 0.000 0.472 71 R N 3.073 123.550 120.500 -0.038 0.000 2.127 71 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 71 R C 1.712 177.968 176.300 -0.074 0.000 1.134 71 R CA 1.739 57.800 56.100 -0.065 0.000 0.975 71 R CB 0.007 30.249 30.300 -0.096 0.000 0.865 71 R HN 0.699 nan 8.270 nan 0.000 0.447 72 E N 0.497 120.663 120.200 -0.056 0.000 2.085 72 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 72 E C 1.598 178.179 176.600 -0.032 0.000 0.994 72 E CA 1.585 57.956 56.400 -0.049 0.000 0.801 72 E CB 0.132 29.812 29.700 -0.035 0.000 0.743 72 E HN 0.246 nan 8.360 nan 0.000 0.453 73 K N -0.540 119.850 120.400 -0.017 0.000 2.296 73 K HA 0.032 4.352 4.320 -0.000 0.000 0.200 73 K C 1.860 178.471 176.600 0.019 0.000 1.048 73 K CA 0.727 57.014 56.287 0.001 0.000 0.966 73 K CB 0.111 32.613 32.500 0.004 0.000 0.754 73 K HN 0.171 nan 8.250 nan 0.000 0.466 74 A N 0.391 123.219 122.820 0.014 0.000 2.014 74 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 74 A C 1.715 179.344 177.584 0.075 0.000 1.163 74 A CA 0.950 53.024 52.037 0.061 0.000 0.652 74 A CB -0.007 19.024 19.000 0.052 0.000 0.808 74 A HN 0.113 nan 8.150 nan 0.000 0.449 75 L N -0.507 120.691 121.223 -0.042 0.000 2.575 75 L HA 0.050 4.390 4.340 -0.000 0.000 0.228 75 L C 2.502 179.361 176.870 -0.019 0.000 1.075 75 L CA 1.233 56.001 54.840 -0.120 0.000 0.867 75 L CB -0.857 41.031 42.059 -0.285 0.000 1.097 75 L HN 0.693 nan 8.230 nan 0.000 0.485 76 M N -1.266 118.332 119.600 -0.002 0.000 2.192 76 M HA -0.226 4.254 4.480 -0.000 0.000 0.259 76 M C 1.233 177.553 176.300 0.032 0.000 1.071 76 M CA 1.938 57.243 55.300 0.008 0.000 1.082 76 M CB -0.635 31.970 32.600 0.008 0.000 1.373 76 M HN 0.107 nan 8.290 nan 0.000 0.408 77 N N 1.189 119.926 118.700 0.062 0.000 2.412 77 N HA 0.241 4.981 4.740 -0.000 0.000 0.184 77 N C 0.123 175.689 175.510 0.094 0.000 1.101 77 N CA 0.584 53.676 53.050 0.069 0.000 0.881 77 N CB 0.157 38.686 38.487 0.070 0.000 0.969 77 N HN 0.470 nan 8.380 nan 0.000 0.459 78 A N 2.070 124.969 122.820 0.132 0.000 2.524 78 A HA 0.176 4.496 4.320 -0.000 0.000 0.250 78 A C -0.959 176.691 177.584 0.110 0.000 1.078 78 A CA -0.799 51.348 52.037 0.183 0.000 0.761 78 A CB 0.195 19.337 19.000 0.237 0.000 1.012 78 A HN 0.036 nan 8.150 nan 0.000 0.500 79 P HA -0.131 nan 4.420 nan 0.000 0.217 79 P C 0.302 177.641 177.300 0.064 0.000 1.151 79 P CA 1.596 64.738 63.100 0.069 0.000 0.849 79 P CB 0.314 32.050 31.700 0.061 0.000 0.787 80 E N -0.906 119.344 120.200 0.084 0.000 2.291 80 E HA 0.299 4.649 4.350 -0.000 0.000 0.276 80 E C -0.802 175.844 176.600 0.076 0.000 0.896 80 E CA -0.910 55.530 56.400 0.066 0.000 0.774 80 E CB 1.303 31.038 29.700 0.058 0.000 1.227 80 E HN -0.046 nan 8.360 nan 0.000 0.413 81 R N 3.021 123.543 120.500 0.036 0.000 2.807 81 R HA 0.633 4.973 4.340 -0.000 0.000 0.276 81 R C -1.250 175.063 176.300 0.022 0.000 0.979 81 R CA -1.076 55.026 56.100 0.004 0.000 0.928 81 R CB 2.159 32.410 30.300 -0.080 0.000 1.191 81 R HN 0.308 nan 8.270 nan 0.000 0.471 82 K N 1.669 122.103 120.400 0.056 0.000 2.565 82 K HA 0.132 4.452 4.320 -0.000 0.000 0.251 82 K C -1.090 175.615 176.600 0.175 0.000 0.956 82 K CA -0.444 55.894 56.287 0.085 0.000 0.809 82 K CB 1.204 33.748 32.500 0.073 0.000 1.267 82 K HN 0.818 nan 8.250 nan 0.000 0.438 83 D N 3.206 123.672 120.400 0.110 0.000 2.737 83 D HA -0.217 4.423 4.640 -0.000 0.000 0.233 83 D C 0.600 176.907 176.300 0.011 0.000 1.155 83 D CA 1.919 55.991 54.000 0.120 0.000 0.667 83 D CB -0.997 39.926 40.800 0.205 0.000 1.060 83 D HN 1.117 nan 8.370 nan 0.000 0.427 84 G N -1.391 107.335 108.800 -0.122 0.000 2.176 84 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.232 84 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.232 84 G C 0.078 174.661 174.900 -0.529 0.000 0.986 84 G CA 0.074 44.961 45.100 -0.355 0.000 0.643 84 G HN 0.378 nan 8.290 nan 0.000 0.522 85 F N -0.056 119.803 119.950 -0.153 0.000 2.492 85 F HA 0.769 5.296 4.527 -0.000 0.000 0.327 85 F C 0.560 176.247 175.800 -0.187 0.000 1.079 85 F CA -1.412 56.515 58.000 -0.122 0.000 0.967 85 F CB 0.991 39.981 39.000 -0.017 0.000 1.169 85 F HN -0.057 nan 8.300 nan 0.000 0.472 86 F N 1.551 121.616 119.950 0.191 0.000 2.443 86 F HA 0.428 4.955 4.527 0.000 0.000 0.353 86 F C 0.139 176.006 175.800 0.111 0.000 1.101 86 F CA -0.466 57.602 58.000 0.114 0.000 1.226 86 F CB 0.504 39.550 39.000 0.077 0.000 1.140 86 F HN -0.038 nan 8.300 nan 0.000 0.557 87 V N 4.355 124.414 119.914 0.242 0.000 2.459 87 V HA 0.690 4.810 4.120 -0.000 0.000 0.295 87 V C -0.392 175.769 176.094 0.111 0.000 1.029 87 V CA -0.740 61.643 62.300 0.138 0.000 0.874 87 V CB 1.673 33.548 31.823 0.086 0.000 0.985 87 V HN 0.654 nan 8.190 nan 0.000 0.438 88 V N 2.778 122.736 119.914 0.074 0.000 3.130 88 V HA 0.787 4.907 4.120 -0.000 0.000 0.310 88 V C -2.587 173.523 176.094 0.026 0.000 1.158 88 V CA -2.096 60.233 62.300 0.048 0.000 1.029 88 V CB 1.732 33.579 31.823 0.040 0.000 1.057 88 V HN 0.730 nan 8.190 nan 0.000 0.436 89 P HA 0.185 nan 4.420 nan 0.000 0.266 89 P C -0.047 177.255 177.300 0.003 0.000 1.195 89 P CA -0.255 62.850 63.100 0.008 0.000 0.768 89 P CB 0.442 32.146 31.700 0.006 0.000 0.838 90 R N 1.103 121.601 120.500 -0.003 0.000 2.505 90 R HA 0.066 4.406 4.340 -0.000 0.000 0.274 90 R C -0.386 175.910 176.300 -0.005 0.000 0.955 90 R CA 0.350 56.445 56.100 -0.008 0.000 1.109 90 R CB 0.128 30.421 30.300 -0.011 0.000 0.890 90 R HN 0.299 nan 8.270 nan 0.000 0.415 91 V N 5.323 125.234 119.914 -0.006 0.000 2.732 91 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 91 V C -0.235 175.854 176.094 -0.008 0.000 1.053 91 V CA -0.110 62.187 62.300 -0.006 0.000 0.957 91 V CB 1.822 33.643 31.823 -0.004 0.000 1.018 91 V HN 0.669 nan 8.190 nan 0.000 0.452 92 V N 0.000 119.910 119.914 -0.007 0.000 2.409 92 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 92 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 92 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 92 V HN 0.000 nan 8.190 nan 0.000 0.556