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 1nc9_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTAEX XXXXXXSRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 2.597 3.960 -2.272 0.000 0.244 16 G C 0.000 174.796 174.900 -0.173 0.000 0.946 16 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 17 I N 1.759 122.097 120.570 -0.387 0.000 2.480 17 I HA 0.054 2.861 4.170 -2.272 0.000 0.251 17 I C 1.136 177.283 176.117 0.050 0.000 1.124 17 I CA 0.839 61.999 61.300 -0.234 0.000 1.444 17 I CB -0.225 37.442 38.000 -0.556 0.000 1.098 17 I HN -0.040 nan 8.210 nan 0.000 0.428 18 T N 1.951 116.451 114.554 -0.090 0.000 2.902 18 T HA 0.397 3.383 4.350 -2.272 0.000 0.301 18 T C 0.317 174.989 174.700 -0.046 0.000 1.012 18 T CA 0.865 62.924 62.100 -0.067 0.000 1.151 18 T CB 0.664 69.477 68.868 -0.092 0.000 0.946 18 T HN 0.683 nan 8.240 nan 0.000 0.542 19 G N 2.675 111.440 108.800 -0.057 0.000 2.320 19 G HA2 0.224 2.821 3.960 -2.272 0.000 0.274 19 G HA3 0.224 2.821 3.960 -2.272 0.000 0.274 19 G C -0.899 173.887 174.900 -0.190 0.000 1.324 19 G CA -0.923 44.081 45.100 -0.159 0.000 0.957 19 G HN 0.668 nan 8.290 nan 0.000 0.481 20 T N 0.648 115.007 114.554 -0.324 0.000 2.795 20 T HA 0.601 3.587 4.350 -2.272 0.000 0.282 20 T C -1.085 173.256 174.700 -0.599 0.000 0.980 20 T CA 0.268 62.154 62.100 -0.356 0.000 1.012 20 T CB 0.897 69.566 68.868 -0.331 0.000 0.936 20 T HN 0.451 nan 8.240 nan 0.000 0.457 21 W N 1.823 122.892 121.300 -0.386 0.000 2.844 21 W HA 0.607 3.902 4.660 -2.275 0.000 0.340 21 W C -1.227 175.141 176.519 -0.253 0.000 1.093 21 W CA -0.948 56.259 57.345 -0.231 0.000 1.212 21 W CB 1.266 30.697 29.460 -0.049 0.000 1.422 21 W HN 0.560 nan 8.180 nan 0.000 0.515 22 Y N 2.871 123.487 120.300 0.526 0.000 2.376 22 Y HA 0.270 3.454 4.550 -2.276 0.000 0.340 22 Y C 0.620 176.680 175.900 0.268 0.000 0.965 22 Y CA -1.292 57.033 58.100 0.374 0.000 1.078 22 Y CB 0.966 39.550 38.460 0.206 0.000 1.193 22 Y HN 0.416 nan 8.280 nan 0.000 0.452 23 N N 1.295 120.136 118.700 0.235 0.000 2.514 23 N HA 0.036 3.413 4.740 -2.272 0.000 0.299 23 N C 0.909 176.409 175.510 -0.017 0.000 1.292 23 N CA -0.403 52.501 53.050 -0.243 0.000 0.963 23 N CB 0.265 38.378 38.487 -0.624 0.000 1.124 23 N HN 0.651 nan 8.380 nan 0.000 0.580 24 Q N -0.567 119.197 119.800 -0.061 0.000 2.224 24 Q HA -0.014 2.963 4.340 -2.272 0.000 0.203 24 Q C 0.813 176.838 176.000 0.042 0.000 0.970 24 Q CA 1.303 57.114 55.803 0.013 0.000 0.865 24 Q CB -0.500 28.244 28.738 0.011 0.000 0.922 24 Q HN 0.655 nan 8.270 nan 0.000 0.445 25 L N 0.244 121.500 121.223 0.056 0.000 3.034 25 L HA 0.510 3.486 4.340 -2.272 0.000 0.245 25 L C 0.868 177.792 176.870 0.090 0.000 1.295 25 L CA 0.020 54.896 54.840 0.061 0.000 1.068 25 L CB 0.049 42.136 42.059 0.048 0.000 1.426 25 L HN 0.281 nan 8.230 nan 0.000 0.531 26 G N -0.602 108.269 108.800 0.117 0.000 2.196 26 G HA2 -0.327 2.269 3.960 -2.272 0.000 0.268 26 G HA3 -0.327 2.269 3.960 -2.272 0.000 0.268 26 G C 0.541 175.578 174.900 0.228 0.000 0.975 26 G CA 0.551 45.743 45.100 0.152 0.000 0.648 26 G HN 0.437 nan 8.290 nan 0.000 0.538 27 S N 0.617 116.465 115.700 0.246 0.000 2.563 27 S HA 0.437 3.544 4.470 -2.272 0.000 0.284 27 S C 0.592 175.417 174.600 0.376 0.000 1.331 27 S CA 0.850 59.219 58.200 0.281 0.000 1.047 27 S CB 0.922 64.344 63.200 0.370 0.000 0.859 27 S HN 0.441 nan 8.310 nan 0.000 0.514 28 T N 3.887 118.558 114.554 0.195 0.000 2.770 28 T HA 0.480 3.466 4.350 -2.272 0.000 0.283 28 T C -0.752 173.909 174.700 -0.064 0.000 0.988 28 T CA -0.176 62.007 62.100 0.138 0.000 0.957 28 T CB 0.074 69.001 68.868 0.098 0.000 0.930 28 T HN 0.355 nan 8.240 nan 0.000 0.443 29 F N 3.024 122.941 119.950 -0.056 0.000 2.426 29 F HA 0.559 3.702 4.527 -2.306 0.000 0.348 29 F C 0.204 175.892 175.800 -0.187 0.000 1.124 29 F CA -1.031 56.877 58.000 -0.154 0.000 1.008 29 F CB 1.131 39.959 39.000 -0.285 0.000 1.139 29 F HN 0.347 nan 8.300 nan 0.000 0.452 30 I N 4.789 125.298 120.570 -0.101 0.000 2.330 30 I HA 0.391 3.198 4.170 -2.272 0.000 0.289 30 I C -0.933 175.100 176.117 -0.140 0.000 1.001 30 I CA -0.764 60.474 61.300 -0.103 0.000 1.193 30 I CB 1.376 39.311 38.000 -0.108 0.000 1.345 30 I HN 0.197 nan 8.210 nan 0.000 0.461 31 V N 5.142 124.984 119.914 -0.119 0.000 2.448 31 V HA 0.400 3.156 4.120 -2.272 0.000 0.295 31 V C 0.011 176.020 176.094 -0.141 0.000 1.025 31 V CA -0.362 61.822 62.300 -0.194 0.000 0.859 31 V CB 2.041 33.700 31.823 -0.274 0.000 0.988 31 V HN 0.679 nan 8.190 nan 0.000 0.431 32 T N 4.595 119.058 114.554 -0.153 0.000 2.772 32 T HA 0.604 3.590 4.350 -2.272 0.000 0.288 32 T C 0.053 174.671 174.700 -0.137 0.000 0.994 32 T CA -0.220 61.809 62.100 -0.119 0.000 0.951 32 T CB 1.305 70.123 68.868 -0.083 0.000 0.933 32 T HN 0.847 nan 8.240 nan 0.000 0.447 33 A N 3.232 125.948 122.820 -0.174 0.000 2.260 33 A HA 0.717 3.674 4.320 -2.272 0.000 0.312 33 A C 0.815 178.395 177.584 -0.007 0.000 1.321 33 A CA -0.620 51.282 52.037 -0.225 0.000 0.928 33 A CB 0.154 18.814 19.000 -0.567 0.000 1.158 33 A HN 0.892 nan 8.150 nan 0.000 0.542 34 G N 0.440 109.317 108.800 0.128 0.000 2.537 34 G HA2 0.481 3.077 3.960 -2.272 0.000 0.273 34 G HA3 0.481 3.077 3.960 -2.272 0.000 0.273 34 G C 0.977 175.981 174.900 0.174 0.000 1.189 34 G CA 0.083 45.254 45.100 0.118 0.000 0.881 34 G HN 1.229 nan 8.290 nan 0.000 0.535 35 A N 0.241 123.115 122.820 0.091 0.000 2.119 35 A HA 0.019 2.975 4.320 -2.272 0.000 0.217 35 A C 1.684 179.280 177.584 0.020 0.000 1.153 35 A CA 1.733 53.812 52.037 0.070 0.000 0.692 35 A CB -0.107 18.916 19.000 0.038 0.000 0.799 35 A HN 0.624 nan 8.150 nan 0.000 0.458 36 D N -2.161 118.247 120.400 0.013 0.000 2.325 36 D HA 0.276 3.552 4.640 -2.272 0.000 0.225 36 D C 1.078 177.329 176.300 -0.081 0.000 1.096 36 D CA 0.735 54.717 54.000 -0.030 0.000 0.844 36 D CB -0.461 40.333 40.800 -0.010 0.000 0.925 36 D HN 0.665 nan 8.370 nan 0.000 0.513 37 G N -0.468 108.255 108.800 -0.129 0.000 2.176 37 G HA2 -0.107 2.489 3.960 -2.272 0.000 0.232 37 G HA3 -0.107 2.489 3.960 -2.272 0.000 0.232 37 G C 0.412 175.326 174.900 0.024 0.000 0.986 37 G CA 0.005 44.906 45.100 -0.333 0.000 0.643 37 G HN 0.790 nan 8.290 nan 0.000 0.522 38 A N -0.219 122.687 122.820 0.143 0.000 2.316 38 A HA 0.823 3.780 4.320 -2.272 0.000 0.284 38 A C -0.390 177.311 177.584 0.194 0.000 1.115 38 A CA -0.180 51.944 52.037 0.145 0.000 0.812 38 A CB 1.107 20.151 19.000 0.072 0.000 1.064 38 A HN 0.922 nan 8.150 nan 0.000 0.489 39 L N 1.926 123.224 121.223 0.125 0.000 2.349 39 L HA 0.640 3.616 4.340 -2.272 0.000 0.278 39 L C 0.360 177.212 176.870 -0.031 0.000 0.996 39 L CA 0.372 55.222 54.840 0.017 0.000 0.825 39 L CB 1.860 43.937 42.059 0.031 0.000 1.243 39 L HN 0.930 nan 8.230 nan 0.000 0.412 40 T N 0.266 114.772 114.554 -0.080 0.000 2.906 40 T HA 1.008 3.995 4.350 -2.272 0.000 0.295 40 T C -0.160 174.458 174.700 -0.136 0.000 1.061 40 T CA -0.202 61.848 62.100 -0.083 0.000 1.000 40 T CB 2.305 71.142 68.868 -0.050 0.000 1.103 40 T HN 0.922 nan 8.240 nan 0.000 0.486 41 G N -0.054 108.663 108.800 -0.138 0.000 2.399 41 G HA2 0.494 3.091 3.960 -2.272 0.000 0.256 41 G HA3 0.494 3.091 3.960 -2.272 0.000 0.256 41 G C -1.161 173.648 174.900 -0.152 0.000 1.236 41 G CA 0.000 45.008 45.100 -0.154 0.000 0.914 41 G HN 1.037 nan 8.290 nan 0.000 0.482 42 T N -0.898 113.550 114.554 -0.177 0.000 2.900 42 T HA 0.741 3.727 4.350 -2.272 0.000 0.303 42 T C -1.077 173.455 174.700 -0.279 0.000 1.142 42 T CA 0.630 62.627 62.100 -0.171 0.000 1.007 42 T CB 1.388 70.183 68.868 -0.121 0.000 1.156 42 T HN 1.852 nan 8.240 nan 0.000 0.490 43 A N 3.253 125.885 122.820 -0.314 0.000 2.303 43 A HA 0.826 3.782 4.320 -2.272 0.000 0.320 43 A C -0.327 177.126 177.584 -0.218 0.000 1.192 43 A CA -0.507 51.159 52.037 -0.619 0.000 0.821 43 A CB 0.811 19.393 19.000 -0.697 0.000 1.188 43 A HN 0.836 nan 8.150 nan 0.000 0.492 53 R N 0.610 120.926 120.500 -0.308 0.000 2.387 53 R HA 0.699 3.676 4.340 -2.272 0.000 0.314 53 R C -1.986 174.024 176.300 -0.483 0.000 0.958 53 R CA -0.171 55.790 56.100 -0.232 0.000 0.846 53 R CB 0.613 30.828 30.300 -0.141 0.000 1.147 53 R HN 0.613 nan 8.270 nan 0.000 0.447 54 Y N 1.903 122.200 120.300 -0.004 0.000 2.536 54 Y HA 0.373 3.647 4.550 -2.127 0.000 0.347 54 Y C -0.226 175.604 175.900 -0.116 0.000 1.000 54 Y CA -1.119 56.956 58.100 -0.041 0.000 1.051 54 Y CB 1.913 40.330 38.460 -0.072 0.000 1.259 54 Y HN 0.165 nan 8.280 nan 0.000 0.468 55 V N 4.188 124.125 119.914 0.039 0.000 2.614 55 V HA 0.196 2.953 4.120 -2.272 0.000 0.291 55 V C -0.235 175.829 176.094 -0.050 0.000 1.049 55 V CA -0.313 61.972 62.300 -0.026 0.000 1.038 55 V CB 0.685 32.497 31.823 -0.018 0.000 0.980 55 V HN 0.557 nan 8.190 nan 0.000 0.481 56 L N 3.371 124.546 121.223 -0.080 0.000 2.333 56 L HA 0.995 3.971 4.340 -2.272 0.000 0.269 56 L C -0.376 176.470 176.870 -0.040 0.000 1.010 56 L CA -0.040 54.759 54.840 -0.068 0.000 0.818 56 L CB 2.183 44.132 42.059 -0.184 0.000 1.306 56 L HN 0.599 nan 8.230 nan 0.000 0.430 57 T N 1.002 115.581 114.554 0.041 0.000 2.956 57 T HA 0.886 3.873 4.350 -2.272 0.000 0.312 57 T C -0.541 174.244 174.700 0.141 0.000 1.151 57 T CA 0.176 62.308 62.100 0.052 0.000 1.024 57 T CB 1.226 70.120 68.868 0.043 0.000 1.140 57 T HN 1.373 nan 8.240 nan 0.000 0.473 58 G N 2.791 111.673 108.800 0.137 0.000 2.561 58 G HA2 0.700 3.297 3.960 -2.272 0.000 0.310 58 G HA3 0.700 3.297 3.960 -2.272 0.000 0.310 58 G C -1.976 173.024 174.900 0.166 0.000 1.292 58 G CA -0.794 44.428 45.100 0.203 0.000 0.811 58 G HN 0.714 nan 8.290 nan 0.000 0.482 59 R N -1.013 119.598 120.500 0.185 0.000 2.771 59 R HA 0.640 3.617 4.340 -2.272 0.000 0.274 59 R C -1.508 174.941 176.300 0.247 0.000 0.987 59 R CA -0.666 55.536 56.100 0.170 0.000 0.908 59 R CB 1.703 32.052 30.300 0.082 0.000 1.213 59 R HN 0.856 nan 8.270 nan 0.000 0.468 60 Y N -2.181 118.137 120.300 0.030 0.000 2.644 60 Y HA 0.452 3.638 4.550 -2.273 0.000 0.338 60 Y C -0.832 175.077 175.900 0.016 0.000 1.119 60 Y CA -1.710 56.404 58.100 0.024 0.000 1.060 60 Y CB 0.955 39.421 38.460 0.010 0.000 1.294 60 Y HN 0.430 nan 8.280 nan 0.000 0.472 61 D N 1.181 121.549 120.400 -0.053 0.000 2.352 61 D HA 0.155 3.432 4.640 -2.272 0.000 0.245 61 D C 0.371 176.507 176.300 -0.273 0.000 1.224 61 D CA 0.196 54.110 54.000 -0.143 0.000 0.879 61 D CB 0.735 41.536 40.800 0.002 0.000 1.057 61 D HN 0.663 nan 8.370 nan 0.000 0.491 62 S N 2.218 117.626 115.700 -0.487 0.000 2.701 62 S HA 0.299 3.405 4.470 -2.272 0.000 0.220 62 S C 0.781 175.316 174.600 -0.108 0.000 0.954 62 S CA -0.240 57.704 58.200 -0.426 0.000 0.936 62 S CB 0.221 63.150 63.200 -0.451 0.000 0.777 62 S HN 0.482 nan 8.310 nan 0.000 0.518 63 A N 2.235 125.016 122.820 -0.064 0.000 3.453 63 A HA 0.527 3.483 4.320 -2.272 0.000 0.262 63 A C -2.563 175.030 177.584 0.015 0.000 1.026 63 A CA -1.114 50.916 52.037 -0.011 0.000 0.938 63 A CB 0.362 19.348 19.000 -0.023 0.000 1.246 63 A HN 0.367 nan 8.150 nan 0.000 0.546 64 P HA 0.442 nan 4.420 nan 0.000 0.273 64 P C 0.387 177.718 177.300 0.051 0.000 1.250 64 P CA 0.009 63.146 63.100 0.061 0.000 0.793 64 P CB 0.794 32.558 31.700 0.106 0.000 1.011 65 A N 0.531 123.380 122.820 0.048 0.000 2.366 65 A HA 0.326 3.282 4.320 -2.272 0.000 0.249 65 A C 0.905 178.519 177.584 0.049 0.000 1.084 65 A CA 0.061 52.122 52.037 0.041 0.000 0.794 65 A CB -0.605 18.415 19.000 0.033 0.000 1.034 65 A HN 0.548 nan 8.150 nan 0.000 0.491 66 T N 0.482 115.061 114.554 0.041 0.000 3.214 66 T HA 0.135 3.121 4.350 -2.272 0.000 0.264 66 T C -0.017 174.704 174.700 0.035 0.000 1.012 66 T CA 0.488 62.613 62.100 0.042 0.000 0.901 66 T CB -0.301 68.589 68.868 0.036 0.000 1.070 66 T HN 0.774 nan 8.240 nan 0.000 0.561 67 D N 0.453 120.872 120.400 0.032 0.000 2.463 67 D HA 0.298 3.574 4.640 -2.272 0.000 0.224 67 D C 1.507 177.820 176.300 0.023 0.000 1.174 67 D CA -0.151 53.864 54.000 0.024 0.000 0.829 67 D CB -0.336 40.476 40.800 0.020 0.000 0.993 67 D HN 0.312 nan 8.370 nan 0.000 0.497 68 G N -0.339 108.477 108.800 0.027 0.000 2.175 68 G HA2 -0.277 2.319 3.960 -2.272 0.000 0.244 68 G HA3 -0.277 2.319 3.960 -2.272 0.000 0.244 68 G C 0.461 175.373 174.900 0.021 0.000 0.982 68 G CA 0.153 45.267 45.100 0.022 0.000 0.641 68 G HN 0.415 nan 8.290 nan 0.000 0.527 69 S N 0.409 116.126 115.700 0.028 0.000 2.584 69 S HA 0.544 3.651 4.470 -2.272 0.000 0.270 69 S C 1.183 175.806 174.600 0.040 0.000 1.346 69 S CA 0.231 58.449 58.200 0.029 0.000 1.018 69 S CB 1.144 64.364 63.200 0.033 0.000 0.899 69 S HN 1.236 nan 8.310 nan 0.000 0.542 70 G N 0.401 109.224 108.800 0.038 0.000 2.557 70 G HA2 0.452 3.049 3.960 -2.272 0.000 0.292 70 G HA3 0.452 3.049 3.960 -2.272 0.000 0.292 70 G C -0.782 174.182 174.900 0.108 0.000 1.237 70 G CA -0.522 44.612 45.100 0.057 0.000 0.978 70 G HN 0.576 nan 8.290 nan 0.000 0.498 71 T N 0.819 115.481 114.554 0.179 0.000 2.743 71 T HA 0.555 3.541 4.350 -2.272 0.000 0.292 71 T C 0.557 175.358 174.700 0.169 0.000 0.972 71 T CA -0.036 62.186 62.100 0.204 0.000 0.967 71 T CB 1.058 70.112 68.868 0.310 0.000 0.926 71 T HN 0.797 nan 8.240 nan 0.000 0.459 72 A N 4.809 127.701 122.820 0.121 0.000 2.425 72 A HA 0.745 3.701 4.320 -2.272 0.000 0.249 72 A C 0.094 177.751 177.584 0.121 0.000 1.084 72 A CA -0.477 51.614 52.037 0.091 0.000 0.781 72 A CB 0.064 19.098 19.000 0.057 0.000 1.019 72 A HN 0.907 nan 8.150 nan 0.000 0.490 73 L N -0.837 120.441 121.223 0.093 0.000 2.720 73 L HA 1.001 3.978 4.340 -2.272 0.000 0.261 73 L C -0.439 176.457 176.870 0.044 0.000 1.046 73 L CA -0.261 54.651 54.840 0.121 0.000 0.886 73 L CB 1.431 43.590 42.059 0.166 0.000 1.493 73 L HN 1.193 nan 8.230 nan 0.000 0.407 74 G N 0.002 108.849 108.800 0.080 0.000 2.703 74 G HA2 0.671 3.267 3.960 -2.272 0.000 0.294 74 G HA3 0.671 3.267 3.960 -2.272 0.000 0.294 74 G C -2.404 172.598 174.900 0.170 0.000 1.451 74 G CA -0.183 44.915 45.100 -0.005 0.000 0.869 74 G HN 1.205 nan 8.290 nan 0.000 0.516 75 W N -0.397 120.971 121.300 0.113 0.000 3.025 75 W HA 0.835 4.114 4.660 -2.302 0.000 0.343 75 W C -1.080 175.572 176.519 0.222 0.000 1.246 75 W CA -1.402 56.004 57.345 0.101 0.000 1.178 75 W CB 0.962 30.418 29.460 -0.006 0.000 1.463 75 W HN 0.603 nan 8.180 nan 0.000 0.578 76 T N 1.648 116.494 114.554 0.487 0.000 2.886 76 T HA 0.596 3.583 4.350 -2.272 0.000 0.292 76 T C -1.563 173.314 174.700 0.295 0.000 1.012 76 T CA -0.618 61.688 62.100 0.343 0.000 0.982 76 T CB 1.819 70.781 68.868 0.157 0.000 1.018 76 T HN 0.444 nan 8.240 nan 0.000 0.451 77 V N 2.343 122.374 119.914 0.195 0.000 2.444 77 V HA 0.738 3.494 4.120 -2.272 0.000 0.294 77 V C 0.066 175.853 176.094 -0.513 0.000 1.022 77 V CA -0.951 61.224 62.300 -0.208 0.000 0.850 77 V CB 1.461 32.989 31.823 -0.492 0.000 0.992 77 V HN 1.109 nan 8.190 nan 0.000 0.426 78 A N 4.192 126.798 122.820 -0.357 0.000 2.301 78 A HA 0.587 3.544 4.320 -2.272 0.000 0.298 78 A C -0.616 176.761 177.584 -0.345 0.000 1.185 78 A CA -0.405 51.462 52.037 -0.283 0.000 0.830 78 A CB 0.247 19.204 19.000 -0.071 0.000 1.112 78 A HN 0.929 nan 8.150 nan 0.000 0.508 79 W N 2.500 123.758 121.300 -0.069 0.000 1.603 79 W HA 0.424 4.991 4.660 -0.154 0.000 0.392 79 W C 0.632 177.164 176.519 0.021 0.000 0.661 79 W CA -0.154 57.033 57.345 -0.264 0.000 2.021 79 W CB 0.172 29.419 29.460 -0.355 0.000 1.759 79 W HN 0.666 nan 8.180 nan 0.000 0.334 80 K N 2.603 123.211 120.400 0.347 0.000 2.482 80 K HA 0.370 3.326 4.320 -2.272 0.000 0.251 80 K C -0.378 176.403 176.600 0.301 0.000 0.936 80 K CA -0.538 55.931 56.287 0.302 0.000 0.791 80 K CB 1.072 33.653 32.500 0.135 0.000 1.213 80 K HN 0.142 nan 8.250 nan 0.000 0.428 81 N N 1.397 120.208 118.700 0.186 0.000 3.439 81 N HA 0.188 3.565 4.740 -2.272 0.000 0.343 81 N C -0.196 175.273 175.510 -0.068 0.000 1.597 81 N CA -0.821 52.231 53.050 0.004 0.000 0.733 81 N CB 0.019 38.407 38.487 -0.165 0.000 1.973 81 N HN 0.645 nan 8.380 nan 0.000 0.646 82 N N -1.791 116.769 118.700 -0.234 0.000 2.453 82 N HA -0.013 3.363 4.740 -2.272 0.000 0.183 82 N C 0.104 175.292 175.510 -0.537 0.000 1.041 82 N CA 0.943 53.706 53.050 -0.478 0.000 0.900 82 N CB -0.070 37.934 38.487 -0.805 0.000 0.961 82 N HN 0.388 nan 8.380 nan 0.000 0.443 83 Y N -0.642 119.639 120.300 -0.031 0.000 2.607 83 Y HA 0.325 3.507 4.550 -2.280 0.000 0.276 83 Y C 0.846 176.749 175.900 0.005 0.000 1.117 83 Y CA -0.251 57.838 58.100 -0.019 0.000 1.273 83 Y CB 0.583 39.020 38.460 -0.038 0.000 1.282 83 Y HN -0.184 nan 8.280 nan 0.000 0.514 84 R N 0.807 121.415 120.500 0.181 0.000 2.771 84 R HA 0.418 3.395 4.340 -2.272 0.000 0.274 84 R C -1.921 174.461 176.300 0.136 0.000 0.987 84 R CA -0.707 55.481 56.100 0.148 0.000 0.908 84 R CB 1.621 32.031 30.300 0.184 0.000 1.213 84 R HN 0.019 nan 8.270 nan 0.000 0.468 85 N N 1.495 120.214 118.700 0.032 0.000 2.454 85 N HA 0.350 3.727 4.740 -2.272 0.000 0.291 85 N C -1.071 174.305 175.510 -0.223 0.000 1.079 85 N CA -0.190 52.814 53.050 -0.077 0.000 0.893 85 N CB 2.229 40.592 38.487 -0.206 0.000 1.512 85 N HN 0.673 nan 8.380 nan 0.000 0.497 86 A N 2.305 125.071 122.820 -0.092 0.000 2.387 86 A HA 0.203 3.159 4.320 -2.272 0.000 0.234 86 A C -0.089 177.489 177.584 -0.010 0.000 1.253 86 A CA -0.015 51.973 52.037 -0.081 0.000 0.894 86 A CB -0.482 18.502 19.000 -0.027 0.000 0.963 86 A HN 0.795 nan 8.150 nan 0.000 0.508 87 H N 0.476 119.606 119.070 0.101 0.000 2.677 87 H HA -0.154 3.041 4.556 -2.267 0.000 0.321 87 H C 0.156 175.533 175.328 0.082 0.000 1.171 87 H CA 0.954 57.048 56.048 0.076 0.000 1.139 87 H CB -2.127 27.664 29.762 0.048 0.000 1.515 87 H HN 0.906 nan 8.280 nan 0.000 0.423 88 S N -1.839 113.985 115.700 0.208 0.000 2.611 88 S HA 0.898 4.005 4.470 -2.272 0.000 0.268 88 S C -0.921 173.829 174.600 0.249 0.000 1.156 88 S CA -0.460 57.864 58.200 0.206 0.000 0.817 88 S CB 2.876 66.189 63.200 0.189 0.000 1.122 88 S HN 1.022 nan 8.310 nan 0.000 0.466 89 A N 0.679 123.614 122.820 0.191 0.000 2.549 89 A HA 0.848 3.805 4.320 -2.272 0.000 0.297 89 A C -0.645 176.990 177.584 0.084 0.000 1.061 89 A CA -0.736 51.334 52.037 0.055 0.000 0.690 89 A CB 1.681 20.686 19.000 0.009 0.000 1.287 89 A HN 0.932 nan 8.150 nan 0.000 0.402 90 T N 1.956 116.515 114.554 0.008 0.000 2.829 90 T HA 0.722 3.709 4.350 -2.272 0.000 0.280 90 T C -0.069 174.531 174.700 -0.167 0.000 0.999 90 T CA -0.151 61.869 62.100 -0.134 0.000 0.983 90 T CB 1.447 70.097 68.868 -0.363 0.000 0.968 90 T HN 1.038 nan 8.240 nan 0.000 0.446 91 T N -0.009 114.430 114.554 -0.193 0.000 2.841 91 T HA 0.619 3.606 4.350 -2.272 0.000 0.283 91 T C -1.036 173.546 174.700 -0.197 0.000 1.000 91 T CA -0.899 61.163 62.100 -0.064 0.000 0.977 91 T CB 1.258 70.121 68.868 -0.009 0.000 0.979 91 T HN 0.558 nan 8.240 nan 0.000 0.446 92 W N 1.771 122.878 121.300 -0.321 0.000 2.529 92 W HA 0.578 3.834 4.660 -2.341 0.000 0.321 92 W C 0.079 176.310 176.519 -0.480 0.000 1.047 92 W CA -0.842 56.229 57.345 -0.456 0.000 1.216 92 W CB 2.154 30.980 29.460 -1.057 0.000 1.357 92 W HN 0.755 nan 8.180 nan 0.000 0.489 93 S N 2.328 117.977 115.700 -0.085 0.000 2.561 93 S HA 0.875 3.981 4.470 -2.272 0.000 0.303 93 S C -0.219 174.344 174.600 -0.061 0.000 1.110 93 S CA -0.005 58.143 58.200 -0.087 0.000 1.034 93 S CB 1.334 64.506 63.200 -0.047 0.000 1.010 93 S HN 0.760 nan 8.310 nan 0.000 0.482 94 G N 2.857 111.617 108.800 -0.067 0.000 2.500 94 G HA2 0.549 3.146 3.960 -2.272 0.000 0.299 94 G HA3 0.549 3.146 3.960 -2.272 0.000 0.299 94 G C -2.092 172.808 174.900 0.000 0.000 1.242 94 G CA -0.658 44.427 45.100 -0.025 0.000 0.859 94 G HN 0.909 nan 8.290 nan 0.000 0.481 95 Q N -1.246 118.566 119.800 0.020 0.000 2.416 95 Q HA 0.593 3.569 4.340 -2.272 0.000 0.281 95 Q C -1.886 174.156 176.000 0.070 0.000 1.067 95 Q CA -1.053 54.784 55.803 0.056 0.000 0.809 95 Q CB 2.696 31.465 28.738 0.050 0.000 1.418 95 Q HN 0.718 nan 8.270 nan 0.000 0.411 96 Y N 1.255 121.542 120.300 -0.021 0.000 2.316 96 Y HA 0.514 3.699 4.550 -2.275 0.000 0.331 96 Y C -1.334 174.586 175.900 0.034 0.000 1.083 96 Y CA -0.481 57.599 58.100 -0.032 0.000 1.206 96 Y CB 1.320 39.759 38.460 -0.035 0.000 1.195 96 Y HN 0.466 nan 8.280 nan 0.000 0.497 97 V N 7.658 127.200 119.914 -0.620 0.000 2.376 97 V HA 0.478 3.234 4.120 -2.272 0.000 0.287 97 V C 0.672 176.304 176.094 -0.769 0.000 1.015 97 V CA -0.394 61.592 62.300 -0.523 0.000 0.834 97 V CB 0.708 32.412 31.823 -0.198 0.000 1.001 97 V HN 1.095 nan 8.190 nan 0.000 0.428 98 G N 2.755 111.116 108.800 -0.733 0.000 2.525 98 G HA2 0.676 3.273 3.960 -2.272 0.000 0.276 98 G HA3 0.676 3.273 3.960 -2.272 0.000 0.276 98 G C 0.376 175.225 174.900 -0.084 0.000 1.388 98 G CA 0.349 45.261 45.100 -0.314 0.000 1.050 98 G HN 1.619 nan 8.290 nan 0.000 0.520 99 G N -2.855 105.960 108.800 0.025 0.000 2.434 99 G HA2 0.386 2.982 3.960 -2.272 0.000 0.671 99 G HA3 0.386 2.982 3.960 -2.272 0.000 0.671 99 G C 0.952 175.873 174.900 0.036 0.000 1.280 99 G CA 0.563 45.677 45.100 0.024 0.000 0.975 99 G HN 1.677 nan 8.290 nan 0.000 0.510 100 A N -0.358 122.479 122.820 0.029 0.000 1.892 100 A HA 0.136 3.093 4.320 -2.272 0.000 0.218 100 A C 1.448 179.053 177.584 0.035 0.000 1.188 100 A CA 2.533 54.587 52.037 0.029 0.000 0.631 100 A CB -0.289 18.725 19.000 0.023 0.000 0.822 100 A HN 1.059 nan 8.150 nan 0.000 0.447 101 E N -0.032 120.190 120.200 0.037 0.000 2.561 101 E HA 0.523 3.510 4.350 -2.272 0.000 0.225 101 E C -0.284 176.361 176.600 0.074 0.000 1.035 101 E CA -0.416 56.017 56.400 0.055 0.000 0.904 101 E CB 0.275 30.006 29.700 0.052 0.000 1.291 101 E HN 0.537 nan 8.360 nan 0.000 0.444 102 A N 3.221 126.100 122.820 0.098 0.000 2.483 102 A HA 0.459 3.416 4.320 -2.272 0.000 0.238 102 A C -0.050 177.708 177.584 0.290 0.000 1.070 102 A CA -0.069 52.050 52.037 0.137 0.000 0.770 102 A CB 0.296 19.445 19.000 0.249 0.000 1.008 102 A HN 0.654 nan 8.150 nan 0.000 0.497 103 R N 0.065 120.705 120.500 0.235 0.000 2.734 103 R HA 0.726 3.703 4.340 -2.272 0.000 0.271 103 R C -1.606 174.758 176.300 0.105 0.000 1.021 103 R CA -0.666 55.636 56.100 0.336 0.000 0.893 103 R CB 0.679 31.116 30.300 0.229 0.000 1.244 103 R HN 0.407 nan 8.270 nan 0.000 0.464 104 I N 1.738 122.344 120.570 0.059 0.000 2.382 104 I HA 0.388 3.194 4.170 -2.272 0.000 0.286 104 I C -0.715 175.499 176.117 0.160 0.000 1.002 104 I CA -0.997 60.288 61.300 -0.025 0.000 1.135 104 I CB 1.712 39.514 38.000 -0.331 0.000 1.288 104 I HN 0.453 nan 8.210 nan 0.000 0.448 105 N N 5.074 123.837 118.700 0.104 0.000 2.438 105 N HA 0.488 3.865 4.740 -2.272 0.000 0.282 105 N C -0.345 175.243 175.510 0.131 0.000 1.037 105 N CA -0.172 52.957 53.050 0.131 0.000 0.942 105 N CB 2.113 40.644 38.487 0.073 0.000 1.136 105 N HN 0.670 nan 8.380 nan 0.000 0.481 106 T N -1.277 113.400 114.554 0.205 0.000 2.883 106 T HA 0.447 3.434 4.350 -2.272 0.000 0.301 106 T C -0.773 174.045 174.700 0.197 0.000 1.158 106 T CA -0.949 61.267 62.100 0.193 0.000 1.007 106 T CB 2.237 71.301 68.868 0.327 0.000 1.186 106 T HN 0.219 nan 8.240 nan 0.000 0.499 107 Q N 0.923 120.784 119.800 0.101 0.000 2.345 107 Q HA 0.508 3.485 4.340 -2.272 0.000 0.268 107 Q C -1.025 174.970 176.000 -0.008 0.000 1.054 107 Q CA -0.866 54.929 55.803 -0.013 0.000 0.835 107 Q CB 2.619 31.305 28.738 -0.086 0.000 1.339 107 Q HN 0.869 nan 8.270 nan 0.000 0.447 108 W N 1.401 122.616 121.300 -0.142 0.000 2.975 108 W HA 0.711 4.098 4.660 -2.123 0.000 0.342 108 W C -1.882 174.489 176.519 -0.247 0.000 1.168 108 W CA -1.005 56.134 57.345 -0.343 0.000 1.141 108 W CB 0.779 29.807 29.460 -0.720 0.000 1.445 108 W HN 0.397 nan 8.180 nan 0.000 0.560 109 L N 3.340 124.630 121.223 0.111 0.000 2.381 109 L HA 0.404 3.380 4.340 -2.272 0.000 0.274 109 L C -0.960 176.003 176.870 0.155 0.000 0.988 109 L CA -1.023 53.873 54.840 0.093 0.000 0.824 109 L CB 1.888 43.947 42.059 0.000 0.000 1.263 109 L HN 0.232 nan 8.230 nan 0.000 0.410 110 L N 3.233 124.596 121.223 0.234 0.000 2.298 110 L HA 0.586 3.562 4.340 -2.272 0.000 0.284 110 L C -0.366 176.555 176.870 0.085 0.000 1.013 110 L CA 0.254 55.175 54.840 0.135 0.000 0.824 110 L CB 1.554 43.695 42.059 0.137 0.000 1.221 110 L HN 0.464 nan 8.230 nan 0.000 0.418 111 T N 3.375 117.968 114.554 0.066 0.000 2.823 111 T HA 0.626 3.613 4.350 -2.272 0.000 0.279 111 T C -0.287 174.447 174.700 0.056 0.000 0.998 111 T CA -0.398 61.727 62.100 0.042 0.000 0.994 111 T CB 1.240 70.127 68.868 0.031 0.000 0.960 111 T HN 0.648 nan 8.240 nan 0.000 0.448 112 S N 1.174 116.893 115.700 0.032 0.000 2.537 112 S HA 0.677 3.783 4.470 -2.272 0.000 0.301 112 S C 0.557 175.175 174.600 0.030 0.000 1.092 112 S CA -0.900 57.327 58.200 0.044 0.000 1.048 112 S CB 1.575 64.786 63.200 0.019 0.000 1.053 112 S HN 0.910 nan 8.310 nan 0.000 0.501 113 G N 1.963 110.794 108.800 0.052 0.000 2.361 113 G HA2 0.463 3.060 3.960 -2.272 0.000 0.260 113 G HA3 0.463 3.060 3.960 -2.272 0.000 0.260 113 G C 0.062 174.955 174.900 -0.012 0.000 1.261 113 G CA -0.189 44.920 45.100 0.016 0.000 0.897 113 G HN 0.697 nan 8.290 nan 0.000 0.499 114 T N -1.009 113.532 114.554 -0.021 0.000 2.887 114 T HA 0.734 3.720 4.350 -2.272 0.000 0.292 114 T C 0.508 175.196 174.700 -0.020 0.000 1.087 114 T CA -0.255 61.827 62.100 -0.030 0.000 1.009 114 T CB 1.463 70.300 68.868 -0.051 0.000 1.203 114 T HN 0.755 nan 8.240 nan 0.000 0.518 115 T N -0.909 113.638 114.554 -0.012 0.000 2.813 115 T HA 0.310 3.296 4.350 -2.272 0.000 0.297 115 T C 1.080 175.791 174.700 0.018 0.000 1.036 115 T CA -0.390 61.712 62.100 0.003 0.000 1.044 115 T CB 0.339 69.213 68.868 0.011 0.000 0.993 115 T HN 0.723 nan 8.240 nan 0.000 0.535 116 E N 0.672 120.888 120.200 0.026 0.000 2.209 116 E HA -0.082 2.905 4.350 -2.272 0.000 0.196 116 E C 2.148 178.791 176.600 0.072 0.000 0.993 116 E CA 1.220 57.645 56.400 0.041 0.000 0.819 116 E CB -0.346 29.375 29.700 0.035 0.000 0.745 116 E HN 0.791 nan 8.360 nan 0.000 0.477 117 A N 0.451 123.318 122.820 0.078 0.000 2.251 117 A HA 0.027 2.983 4.320 -2.272 0.000 0.209 117 A C 1.132 178.837 177.584 0.202 0.000 1.187 117 A CA 0.325 52.436 52.037 0.123 0.000 0.823 117 A CB 0.214 19.268 19.000 0.090 0.000 0.846 117 A HN 0.101 nan 8.150 nan 0.000 0.486 118 N N -0.690 118.084 118.700 0.123 0.000 2.170 118 N HA 0.172 3.549 4.740 -2.272 0.000 0.222 118 N C 1.335 176.780 175.510 -0.109 0.000 1.218 118 N CA 0.749 53.814 53.050 0.024 0.000 0.889 118 N CB 0.486 38.943 38.487 -0.049 0.000 1.083 118 N HN 0.355 nan 8.380 nan 0.000 0.520 119 A N 1.407 124.245 122.820 0.030 0.000 2.070 119 A HA -0.127 2.830 4.320 -2.272 0.000 0.220 119 A C 1.903 179.495 177.584 0.014 0.000 1.159 119 A CA 0.762 52.804 52.037 0.009 0.000 0.656 119 A CB -0.930 18.103 19.000 0.054 0.000 0.800 119 A HN 0.628 nan 8.150 nan 0.000 0.453 120 W N 1.262 122.565 121.300 0.005 0.000 2.392 120 W HA -0.102 3.202 4.660 -2.260 0.000 0.279 120 W C 0.847 177.368 176.519 0.004 0.000 1.225 120 W CA 1.234 58.581 57.345 0.003 0.000 1.233 120 W CB -0.465 28.996 29.460 0.001 0.000 1.122 120 W HN 0.489 nan 8.180 nan 0.000 0.561 121 K N 1.404 121.198 120.400 -1.011 0.000 2.699 121 K HA 0.257 3.214 4.320 -2.272 0.000 0.210 121 K C 1.167 177.491 176.600 -0.461 0.000 1.076 121 K CA 0.560 56.250 56.287 -0.994 0.000 1.109 121 K CB -0.015 31.518 32.500 -1.611 0.000 0.862 121 K HN -0.024 nan 8.250 nan 0.000 0.470 122 S N -0.563 114.979 115.700 -0.265 0.000 2.528 122 S HA 0.025 3.131 4.470 -2.272 0.000 0.219 122 S C 0.321 174.871 174.600 -0.085 0.000 0.985 122 S CA -0.129 57.985 58.200 -0.144 0.000 0.914 122 S CB -0.004 63.147 63.200 -0.082 0.000 0.776 122 S HN 0.194 nan 8.310 nan 0.000 0.526 123 T N 2.511 117.017 114.554 -0.080 0.000 2.847 123 T HA 0.578 3.565 4.350 -2.272 0.000 0.291 123 T C -0.698 173.987 174.700 -0.025 0.000 0.998 123 T CA -0.550 61.532 62.100 -0.030 0.000 0.967 123 T CB 1.379 70.236 68.868 -0.018 0.000 0.954 123 T HN 0.186 nan 8.240 nan 0.000 0.441 124 L N 2.816 124.053 121.223 0.022 0.000 2.360 124 L HA 0.824 3.800 4.340 -2.272 0.000 0.271 124 L C -0.113 176.734 176.870 -0.038 0.000 1.057 124 L CA -0.976 53.882 54.840 0.030 0.000 0.803 124 L CB 1.559 43.709 42.059 0.153 0.000 1.207 124 L HN 0.335 nan 8.230 nan 0.000 0.445 125 V N 1.072 120.836 119.914 -0.250 0.000 2.789 125 V HA 0.987 3.744 4.120 -2.272 0.000 0.311 125 V C -0.259 175.228 176.094 -1.011 0.000 1.073 125 V CA 0.175 62.157 62.300 -0.529 0.000 0.921 125 V CB 1.770 33.406 31.823 -0.311 0.000 1.009 125 V HN 0.850 nan 8.190 nan 0.000 0.426 126 G N 3.920 111.693 108.800 -1.711 0.000 2.634 126 G HA2 0.686 3.282 3.960 -2.272 0.000 0.309 126 G HA3 0.686 3.282 3.960 -2.272 0.000 0.309 126 G C -1.602 172.568 174.900 -1.216 0.000 1.299 126 G CA -0.189 43.926 45.100 -1.642 0.000 0.798 126 G HN 1.479 nan 8.290 nan 0.000 0.490 127 H N -1.633 117.104 119.070 -0.555 0.000 2.895 127 H HA 0.831 4.029 4.556 -2.264 0.000 0.373 127 H C -1.890 173.634 175.328 0.328 0.000 1.174 127 H CA -0.945 55.039 56.048 -0.106 0.000 1.144 127 H CB 2.986 32.705 29.762 -0.073 0.000 1.793 127 H HN 0.345 nan 8.280 nan 0.000 0.551 128 D N 0.950 121.625 120.400 0.459 0.000 2.879 128 D HA 0.339 3.615 4.640 -2.272 0.000 0.236 128 D C -0.916 175.470 176.300 0.144 0.000 1.171 128 D CA -0.426 53.743 54.000 0.283 0.000 0.868 128 D CB 2.727 43.798 40.800 0.452 0.000 1.598 128 D HN 0.669 nan 8.370 nan 0.000 0.497 129 T N 2.151 116.673 114.554 -0.054 0.000 2.807 129 T HA 0.525 3.512 4.350 -2.272 0.000 0.279 129 T C -0.472 174.102 174.700 -0.211 0.000 0.993 129 T CA -0.437 61.668 62.100 0.008 0.000 0.970 129 T CB 0.486 69.407 68.868 0.088 0.000 0.950 129 T HN 0.069 nan 8.240 nan 0.000 0.441 130 F N 2.240 122.281 119.950 0.151 0.000 2.469 130 F HA 0.635 3.787 4.527 -2.292 0.000 0.332 130 F C 1.071 177.134 175.800 0.439 0.000 1.103 130 F CA -0.744 57.403 58.000 0.245 0.000 0.979 130 F CB 1.881 40.933 39.000 0.087 0.000 1.137 130 F HN 0.551 nan 8.300 nan 0.000 0.463 131 T N -1.588 113.363 114.554 0.662 0.000 2.887 131 T HA 0.425 3.412 4.350 -2.272 0.000 0.292 131 T C 0.340 175.296 174.700 0.426 0.000 1.087 131 T CA -1.023 61.405 62.100 0.547 0.000 1.009 131 T CB 2.173 71.226 68.868 0.308 0.000 1.203 131 T HN 0.562 nan 8.240 nan 0.000 0.518 132 K N -0.393 120.071 120.400 0.106 0.000 2.400 132 K HA 0.347 3.304 4.320 -2.272 0.000 0.194 132 K C 0.701 177.380 176.600 0.131 0.000 1.033 132 K CA 0.066 56.262 56.287 -0.152 0.000 1.021 132 K CB 0.370 32.665 32.500 -0.342 0.000 0.808 132 K HN 0.414 nan 8.250 nan 0.000 0.505 133 V N 0.000 120.013 119.914 0.165 0.000 2.409 133 V HA 0.000 2.757 4.120 -2.272 0.000 0.244 133 V CA 0.000 62.338 62.300 0.063 0.000 1.235 133 V CB 0.000 31.826 31.823 0.005 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556