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 2ec9_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPA 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 6 T HA 0.000 nan 4.350 nan 0.000 0.000 6 T C 0.000 174.720 174.700 0.033 0.000 0.000 6 T CA 0.000 62.112 62.100 0.020 0.000 0.000 6 T CB 0.000 68.873 68.868 0.009 0.000 0.000 7 V N -0.957 118.991 119.914 0.056 0.000 2.823 7 V HA 1.009 5.129 4.120 0.001 0.000 0.312 7 V C 0.397 176.560 176.094 0.114 0.000 1.072 7 V CA -0.817 61.533 62.300 0.084 0.000 0.937 7 V CB 1.111 33.004 31.823 0.117 0.000 1.013 7 V HN 1.725 nan 8.190 nan 0.000 0.430 8 A N 3.106 125.983 122.820 0.096 0.000 2.407 8 A HA 0.814 5.134 4.320 0.001 0.000 0.248 8 A C 0.792 178.463 177.584 0.146 0.000 1.082 8 A CA 0.163 52.247 52.037 0.078 0.000 0.785 8 A CB 0.313 19.325 19.000 0.021 0.000 1.020 8 A HN 2.248 nan 8.150 nan 0.000 0.489 9 A N 1.097 123.948 122.820 0.051 0.000 2.425 9 A HA 0.570 4.891 4.320 0.001 0.000 0.242 9 A C -0.139 177.468 177.584 0.038 0.000 1.077 9 A CA 0.346 52.368 52.037 -0.024 0.000 0.781 9 A CB -0.186 18.548 19.000 -0.445 0.000 1.020 9 A HN 1.662 nan 8.150 nan 0.000 0.494 10 Y N -1.508 118.797 120.300 0.009 0.000 2.677 10 Y HA 0.608 5.158 4.550 0.001 0.000 0.334 10 Y C 0.136 176.048 175.900 0.018 0.000 1.154 10 Y CA -1.528 56.569 58.100 -0.004 0.000 1.070 10 Y CB 0.854 39.319 38.460 0.007 0.000 1.294 10 Y HN 0.628 nan 8.280 nan 0.000 0.475 11 N N 0.053 118.861 118.700 0.179 0.000 2.735 11 N HA -0.164 4.576 4.740 0.001 0.000 0.248 11 N C -1.299 174.205 175.510 -0.010 0.000 1.083 11 N CA 0.621 53.722 53.050 0.085 0.000 0.703 11 N CB -1.057 37.485 38.487 0.091 0.000 1.005 11 N HN 0.649 nan 8.380 nan 0.000 0.550 12 L N 0.842 122.046 121.223 -0.031 0.000 2.584 12 L HA 0.087 4.428 4.340 0.001 0.000 0.272 12 L C 1.007 177.809 176.870 -0.114 0.000 1.195 12 L CA 1.152 55.934 54.840 -0.096 0.000 0.920 12 L CB 0.272 42.226 42.059 -0.174 0.000 1.173 12 L HN 0.056 nan 8.230 nan 0.000 0.489 13 T N 2.078 116.540 114.554 -0.153 0.000 2.876 13 T HA 0.401 4.751 4.350 0.001 0.000 0.289 13 T C -0.913 173.685 174.700 -0.169 0.000 1.014 13 T CA -0.477 61.565 62.100 -0.098 0.000 0.986 13 T CB 0.773 69.623 68.868 -0.031 0.000 1.021 13 T HN 0.312 nan 8.240 nan 0.000 0.458 14 W N 2.729 124.038 121.300 0.015 0.000 2.338 14 W HA 0.500 5.160 4.660 0.001 0.000 0.307 14 W C 0.365 176.879 176.519 -0.008 0.000 1.167 14 W CA -0.784 56.567 57.345 0.010 0.000 1.208 14 W CB 0.859 30.327 29.460 0.013 0.000 1.228 14 W HN 0.058 nan 8.180 nan 0.000 0.499 15 K N 3.225 123.747 120.400 0.202 0.000 2.449 15 K HA 0.430 4.750 4.320 0.001 0.000 0.257 15 K C -0.892 175.772 176.600 0.107 0.000 0.989 15 K CA -0.549 55.798 56.287 0.101 0.000 0.916 15 K CB 1.738 34.255 32.500 0.029 0.000 1.136 15 K HN 0.313 nan 8.250 nan 0.000 0.439 16 S N 1.592 117.334 115.700 0.070 0.000 2.619 16 S HA 0.604 5.074 4.470 0.001 0.000 0.280 16 S C -1.257 173.308 174.600 -0.057 0.000 1.150 16 S CA -0.345 57.867 58.200 0.019 0.000 0.978 16 S CB 1.077 64.287 63.200 0.018 0.000 1.041 16 S HN 0.396 nan 8.310 nan 0.000 0.485 17 T N 4.481 118.993 114.554 -0.070 0.000 2.937 17 T HA 0.416 4.766 4.350 0.001 0.000 0.297 17 T C -0.356 174.274 174.700 -0.116 0.000 0.991 17 T CA -0.587 61.453 62.100 -0.100 0.000 0.990 17 T CB 1.044 69.882 68.868 -0.051 0.000 0.991 17 T HN 0.732 nan 8.240 nan 0.000 0.440 18 N N 1.673 120.244 118.700 -0.215 0.000 2.708 18 N HA -0.203 4.538 4.740 0.001 0.000 0.249 18 N C 0.116 175.623 175.510 -0.006 0.000 1.097 18 N CA 0.893 53.854 53.050 -0.149 0.000 0.710 18 N CB -1.382 37.107 38.487 0.003 0.000 1.032 18 N HN 0.801 nan 8.380 nan 0.000 0.551 19 F N -4.324 115.626 119.950 -0.000 0.000 2.619 19 F HA -0.314 4.214 4.527 0.001 0.000 0.425 19 F C 0.969 176.770 175.800 0.001 0.000 0.575 19 F CA 1.163 59.160 58.000 -0.005 0.000 1.289 19 F CB -1.359 37.635 39.000 -0.010 0.000 1.859 19 F HN 0.107 nan 8.300 nan 0.000 0.280 20 K N 2.329 122.792 120.400 0.105 0.000 2.315 20 K HA 0.421 4.741 4.320 0.001 0.000 0.291 20 K C -0.363 176.278 176.600 0.069 0.000 1.074 20 K CA 0.482 56.817 56.287 0.079 0.000 0.936 20 K CB 0.441 32.970 32.500 0.047 0.000 1.049 20 K HN 0.131 nan 8.250 nan 0.000 0.471 21 T N 5.927 120.538 114.554 0.095 0.000 2.770 21 T HA 0.492 4.842 4.350 0.001 0.000 0.283 21 T C -0.173 174.609 174.700 0.137 0.000 0.988 21 T CA -0.542 61.639 62.100 0.136 0.000 0.957 21 T CB 0.352 69.326 68.868 0.176 0.000 0.930 21 T HN 0.444 nan 8.240 nan 0.000 0.443 22 I N 3.625 124.268 120.570 0.122 0.000 2.436 22 I HA 0.389 4.560 4.170 0.001 0.000 0.289 22 I C -0.787 175.326 176.117 -0.006 0.000 1.010 22 I CA -1.079 60.248 61.300 0.046 0.000 1.098 22 I CB 1.973 39.969 38.000 -0.005 0.000 1.266 22 I HN 0.364 nan 8.210 nan 0.000 0.434 23 L N 7.351 128.515 121.223 -0.098 0.000 2.292 23 L HA 0.469 4.809 4.340 0.001 0.000 0.284 23 L C -0.411 176.402 176.870 -0.095 0.000 1.065 23 L CA 0.462 55.137 54.840 -0.275 0.000 0.806 23 L CB 0.701 42.504 42.059 -0.426 0.000 1.175 23 L HN 0.547 nan 8.230 nan 0.000 0.431 24 E N 3.893 124.017 120.200 -0.127 0.000 2.336 24 E HA 0.627 4.977 4.350 0.001 0.000 0.267 24 E C -1.701 174.867 176.600 -0.052 0.000 0.906 24 E CA -0.567 55.704 56.400 -0.215 0.000 0.781 24 E CB 1.974 31.535 29.700 -0.231 0.000 1.261 24 E HN 0.677 nan 8.360 nan 0.000 0.436 25 W N -0.107 121.004 121.300 -0.316 0.000 2.923 25 W HA 0.527 5.188 4.660 0.001 0.000 0.373 25 W C -1.376 174.896 176.519 -0.411 0.000 1.205 25 W CA -0.692 56.427 57.345 -0.376 0.000 1.180 25 W CB 0.616 29.811 29.460 -0.441 0.000 1.477 25 W HN 0.208 nan 8.180 nan 0.000 0.581 26 E N 1.150 121.178 120.200 -0.287 0.000 2.359 26 E HA 0.555 4.906 4.350 0.001 0.000 0.266 26 E C -2.603 173.757 176.600 -0.401 0.000 0.920 26 E CA -1.826 54.268 56.400 -0.510 0.000 0.788 26 E CB 3.194 32.348 29.700 -0.909 0.000 1.279 26 E HN 0.168 nan 8.360 nan 0.000 0.438 27 P HA 0.273 nan 4.420 nan 0.000 0.309 27 P C -0.982 176.379 177.300 0.100 0.000 1.302 27 P CA -0.851 62.233 63.100 -0.026 0.000 0.835 27 P CB 1.134 32.931 31.700 0.162 0.000 1.324 28 K N 1.125 121.564 120.400 0.064 0.000 2.484 28 K HA 0.156 4.476 4.320 0.001 0.000 0.280 28 K C -1.781 174.908 176.600 0.148 0.000 1.013 28 K CA -1.189 55.147 56.287 0.080 0.000 1.029 28 K CB -1.034 31.489 32.500 0.038 0.000 0.902 28 K HN 0.416 nan 8.250 nan 0.000 0.481 29 P HA 0.070 nan 4.420 nan 0.000 0.271 29 P C -0.609 176.715 177.300 0.039 0.000 1.233 29 P CA -0.251 62.907 63.100 0.096 0.000 0.764 29 P CB 0.596 32.324 31.700 0.045 0.000 0.825 30 V N 4.795 124.724 119.914 0.025 0.000 2.349 30 V HA 0.166 4.286 4.120 0.001 0.000 0.284 30 V C 0.316 176.411 176.094 0.001 0.000 1.014 30 V CA -0.560 61.752 62.300 0.019 0.000 0.826 30 V CB 0.151 31.994 31.823 0.033 0.000 1.009 30 V HN 0.600 nan 8.190 nan 0.000 0.431 31 N N 3.187 121.884 118.700 -0.005 0.000 2.740 31 N HA -0.216 4.525 4.740 0.001 0.000 0.248 31 N C -0.178 175.318 175.510 -0.023 0.000 1.062 31 N CA 1.395 54.439 53.050 -0.009 0.000 0.704 31 N CB -0.842 37.644 38.487 -0.001 0.000 0.968 31 N HN 1.022 nan 8.380 nan 0.000 0.547 32 Q N -2.877 116.890 119.800 -0.054 0.000 2.594 32 Q HA 0.655 4.995 4.340 0.001 0.000 0.278 32 Q C -1.169 174.721 176.000 -0.184 0.000 0.961 32 Q CA -1.121 54.623 55.803 -0.098 0.000 0.844 32 Q CB 1.506 30.163 28.738 -0.135 0.000 1.475 32 Q HN 0.122 nan 8.270 nan 0.000 0.389 33 V N -1.553 118.284 119.914 -0.129 0.000 3.158 33 V HA 0.763 4.883 4.120 0.001 0.000 0.315 33 V C -1.291 174.721 176.094 -0.136 0.000 1.148 33 V CA -0.707 61.547 62.300 -0.076 0.000 1.042 33 V CB 1.504 33.439 31.823 0.187 0.000 1.101 33 V HN 0.838 nan 8.190 nan 0.000 0.448 34 Y N -1.378 119.104 120.300 0.304 0.000 2.605 34 Y HA 0.841 5.391 4.550 0.001 0.000 0.343 34 Y C 0.174 176.198 175.900 0.207 0.000 1.036 34 Y CA -0.761 57.472 58.100 0.221 0.000 1.065 34 Y CB 2.583 41.164 38.460 0.202 0.000 1.288 34 Y HN 0.787 nan 8.280 nan 0.000 0.481 35 T N 1.385 116.123 114.554 0.306 0.000 3.105 35 T HA 0.537 4.887 4.350 0.001 0.000 0.321 35 T C -1.433 173.320 174.700 0.088 0.000 1.135 35 T CA -0.628 61.568 62.100 0.159 0.000 1.053 35 T CB 1.446 70.440 68.868 0.210 0.000 1.133 35 T HN 0.340 nan 8.240 nan 0.000 0.463 36 V N 3.418 123.305 119.914 -0.045 0.000 2.630 36 V HA 0.591 4.711 4.120 0.001 0.000 0.305 36 V C -0.302 175.810 176.094 0.030 0.000 1.046 36 V CA -0.751 61.481 62.300 -0.113 0.000 0.934 36 V CB 1.942 33.651 31.823 -0.189 0.000 1.003 36 V HN 0.796 nan 8.190 nan 0.000 0.451 37 Q N 2.917 122.763 119.800 0.077 0.000 2.372 37 Q HA 0.681 5.021 4.340 0.001 0.000 0.273 37 Q C -1.287 174.924 176.000 0.351 0.000 1.078 37 Q CA -0.567 55.393 55.803 0.262 0.000 0.806 37 Q CB 3.348 32.298 28.738 0.353 0.000 1.332 37 Q HN 0.732 nan 8.270 nan 0.000 0.435 38 I N 1.058 121.877 120.570 0.414 0.000 2.647 38 I HA 0.634 4.804 4.170 0.001 0.000 0.295 38 I C -1.211 175.073 176.117 0.279 0.000 1.078 38 I CA -0.287 61.240 61.300 0.378 0.000 1.048 38 I CB 1.880 40.029 38.000 0.250 0.000 1.239 38 I HN 0.837 nan 8.210 nan 0.000 0.421 39 S N 3.133 118.879 115.700 0.077 0.000 2.625 39 S HA 0.664 5.135 4.470 0.001 0.000 0.271 39 S C -0.656 173.827 174.600 -0.195 0.000 1.161 39 S CA -0.490 57.564 58.200 -0.244 0.000 0.820 39 S CB 1.687 64.235 63.200 -1.085 0.000 1.137 39 S HN 0.758 nan 8.310 nan 0.000 0.470 40 T N -0.640 113.740 114.554 -0.290 0.000 2.925 40 T HA 0.530 4.881 4.350 0.001 0.000 0.285 40 T C 0.957 175.464 174.700 -0.322 0.000 1.021 40 T CA -0.922 60.960 62.100 -0.364 0.000 1.042 40 T CB 1.243 69.891 68.868 -0.367 0.000 1.037 40 T HN 0.523 nan 8.240 nan 0.000 0.481 41 K N 1.417 121.660 120.400 -0.262 0.000 2.117 41 K HA -0.179 4.142 4.320 0.001 0.000 0.215 41 K C 2.165 178.658 176.600 -0.179 0.000 1.053 41 K CA 2.332 58.505 56.287 -0.191 0.000 0.935 41 K CB -0.902 31.514 32.500 -0.139 0.000 0.719 41 K HN 0.879 nan 8.250 nan 0.000 0.460 42 S N -1.016 114.583 115.700 -0.167 0.000 2.539 42 S HA 0.225 4.695 4.470 0.001 0.000 0.221 42 S C 0.821 175.339 174.600 -0.137 0.000 0.987 42 S CA -0.190 57.933 58.200 -0.129 0.000 0.929 42 S CB 0.656 63.802 63.200 -0.090 0.000 0.832 42 S HN 0.254 nan 8.310 nan 0.000 0.492 43 G N 0.774 109.461 108.800 -0.189 0.000 2.522 43 G HA2 0.504 4.464 3.960 0.001 0.000 0.304 43 G HA3 0.504 4.464 3.960 0.001 0.000 0.304 43 G C -0.905 173.869 174.900 -0.210 0.000 1.210 43 G CA -0.575 44.429 45.100 -0.160 0.000 0.960 43 G HN 0.196 nan 8.290 nan 0.000 0.497 44 D N -0.919 119.415 120.400 -0.109 0.000 2.358 44 D HA 0.172 4.812 4.640 0.001 0.000 0.244 44 D C -0.448 175.811 176.300 -0.068 0.000 1.163 44 D CA 0.309 54.280 54.000 -0.049 0.000 0.945 44 D CB 0.736 41.568 40.800 0.053 0.000 1.152 44 D HN 0.330 nan 8.370 nan 0.000 0.451 45 W N 0.733 122.085 121.300 0.086 0.000 2.316 45 W HA 0.261 4.921 4.660 0.000 0.000 0.311 45 W C 0.825 177.412 176.519 0.113 0.000 1.217 45 W CA -0.514 56.896 57.345 0.109 0.000 1.199 45 W CB 0.820 30.358 29.460 0.129 0.000 1.202 45 W HN -0.259 nan 8.180 nan 0.000 0.528 46 K N 2.435 123.045 120.400 0.350 0.000 2.244 46 K HA 0.421 4.742 4.320 0.001 0.000 0.260 46 K C -0.439 176.319 176.600 0.264 0.000 0.951 46 K CA -0.598 55.843 56.287 0.257 0.000 0.826 46 K CB 1.980 34.591 32.500 0.185 0.000 1.108 46 K HN 0.330 nan 8.250 nan 0.000 0.433 47 S N 2.616 118.477 115.700 0.269 0.000 2.562 47 S HA 0.424 4.894 4.470 0.001 0.000 0.275 47 S C -0.239 174.385 174.600 0.040 0.000 1.281 47 S CA -0.605 57.743 58.200 0.247 0.000 1.045 47 S CB 0.847 64.293 63.200 0.410 0.000 0.962 47 S HN 0.315 nan 8.310 nan 0.000 0.503 48 K N 0.106 120.300 120.400 -0.342 0.000 2.533 48 K HA 0.378 4.699 4.320 0.001 0.000 0.272 48 K C -0.650 175.447 176.600 -0.838 0.000 0.985 48 K CA -0.826 55.045 56.287 -0.693 0.000 0.876 48 K CB 1.305 33.661 32.500 -0.239 0.000 1.452 48 K HN 0.774 nan 8.250 nan 0.000 0.439 49 c N 1.582 119.732 118.600 -0.750 0.000 3.563 49 c HA -0.156 4.414 4.570 0.001 0.000 0.284 49 c C 0.234 174.142 174.090 -0.304 0.000 1.356 49 c CA -0.138 55.980 56.329 -0.352 0.000 2.166 49 c CB -3.033 39.435 42.510 -0.070 0.000 1.399 49 c HN 0.548 nan 8.230 nan 0.000 0.583 50 F N 0.036 119.984 119.950 -0.004 0.000 2.571 50 F HA 0.321 4.849 4.527 0.001 0.000 0.390 50 F C 1.157 176.924 175.800 -0.055 0.000 1.043 50 F CA 0.244 58.141 58.000 -0.173 0.000 1.164 50 F CB -0.457 38.438 39.000 -0.175 0.000 1.049 50 F HN 0.492 nan 8.300 nan 0.000 0.552 51 Y N 0.022 120.495 120.300 0.287 0.000 3.721 51 Y HA -0.315 4.235 4.550 0.001 0.000 0.218 51 Y C 1.103 177.123 175.900 0.200 0.000 1.188 51 Y CA 0.550 58.783 58.100 0.222 0.000 1.607 51 Y CB -2.467 36.074 38.460 0.134 0.000 1.496 51 Y HN 0.721 nan 8.280 nan 0.000 0.626 52 T N -0.217 114.526 114.554 0.315 0.000 2.860 52 T HA 0.344 4.694 4.350 0.001 0.000 0.299 52 T C 1.353 176.238 174.700 0.308 0.000 1.045 52 T CA 0.424 62.685 62.100 0.269 0.000 1.071 52 T CB 0.805 69.815 68.868 0.237 0.000 0.985 52 T HN 0.441 nan 8.240 nan 0.000 0.537 53 T N -0.143 114.546 114.554 0.226 0.000 3.054 53 T HA 0.252 4.603 4.350 0.001 0.000 0.255 53 T C 0.203 175.025 174.700 0.204 0.000 1.035 53 T CA -0.524 61.701 62.100 0.208 0.000 0.941 53 T CB 0.115 69.051 68.868 0.113 0.000 1.026 53 T HN 0.478 nan 8.240 nan 0.000 0.533 54 D N 3.167 123.656 120.400 0.148 0.000 2.360 54 D HA 0.226 4.866 4.640 0.001 0.000 0.242 54 D C 0.967 177.147 176.300 -0.199 0.000 1.184 54 D CA 0.297 54.280 54.000 -0.028 0.000 0.930 54 D CB 1.114 41.868 40.800 -0.076 0.000 1.161 54 D HN 0.369 nan 8.370 nan 0.000 0.447 55 T N -2.888 111.315 114.554 -0.584 0.000 3.269 55 T HA 0.316 4.666 4.350 0.001 0.000 0.269 55 T C 0.174 173.728 174.700 -1.910 0.000 0.993 55 T CA -0.633 60.645 62.100 -1.371 0.000 0.909 55 T CB -0.282 68.075 68.868 -0.851 0.000 1.115 55 T HN 0.556 nan 8.240 nan 0.000 0.543 56 E N -0.686 118.639 120.200 -1.459 0.000 2.430 56 E HA 0.622 4.973 4.350 0.001 0.000 0.279 56 E C -1.879 174.511 176.600 -0.350 0.000 1.003 56 E CA -1.317 54.553 56.400 -0.885 0.000 0.801 56 E CB 1.601 31.036 29.700 -0.442 0.000 1.313 56 E HN 0.133 nan 8.360 nan 0.000 0.459 57 c N 2.029 120.613 118.600 -0.026 0.000 2.716 57 c HA 0.381 4.952 4.570 0.001 0.000 0.366 57 c C -1.428 172.677 174.090 0.025 0.000 1.073 57 c CA -0.562 55.814 56.329 0.079 0.000 1.260 57 c CB 0.653 43.299 42.510 0.227 0.000 1.755 57 c HN 0.889 nan 8.230 nan 0.000 0.475 58 D N 3.818 124.222 120.400 0.005 0.000 2.358 58 D HA 0.289 4.930 4.640 0.001 0.000 0.258 58 D C 0.510 176.823 176.300 0.022 0.000 1.223 58 D CA 0.216 54.225 54.000 0.014 0.000 0.886 58 D CB 0.632 41.437 40.800 0.008 0.000 1.120 58 D HN 0.649 nan 8.370 nan 0.000 0.482 59 L N 3.288 124.540 121.223 0.049 0.000 2.959 59 L HA 0.099 4.440 4.340 0.001 0.000 0.259 59 L C 1.882 178.769 176.870 0.029 0.000 1.185 59 L CA -0.197 54.673 54.840 0.050 0.000 0.998 59 L CB 0.139 42.266 42.059 0.113 0.000 1.337 59 L HN 0.408 nan 8.230 nan 0.000 0.555 60 T N -0.106 114.471 114.554 0.038 0.000 2.624 60 T HA -0.222 4.129 4.350 0.001 0.000 0.268 60 T C 1.272 175.974 174.700 0.004 0.000 1.041 60 T CA 1.995 64.115 62.100 0.034 0.000 1.159 60 T CB -0.129 68.767 68.868 0.046 0.000 0.863 60 T HN 0.316 nan 8.240 nan 0.000 0.434 61 D N 0.668 121.073 120.400 0.007 0.000 2.311 61 D HA -0.072 4.568 4.640 0.001 0.000 0.212 61 D C 2.170 178.462 176.300 -0.013 0.000 0.972 61 D CA 0.733 54.735 54.000 0.003 0.000 0.887 61 D CB -0.115 40.695 40.800 0.018 0.000 0.915 61 D HN 0.452 nan 8.370 nan 0.000 0.497 62 E N 0.002 120.179 120.200 -0.039 0.000 2.166 62 E HA -0.013 4.337 4.350 0.001 0.000 0.192 62 E C 2.317 178.795 176.600 -0.203 0.000 0.967 62 E CA 0.183 56.542 56.400 -0.068 0.000 0.840 62 E CB -0.143 29.528 29.700 -0.048 0.000 0.795 62 E HN 0.443 nan 8.360 nan 0.000 0.470 63 I N -0.135 120.242 120.570 -0.323 0.000 2.617 63 I HA -0.110 4.061 4.170 0.001 0.000 0.256 63 I C 2.131 178.159 176.117 -0.150 0.000 1.167 63 I CA 0.670 61.663 61.300 -0.512 0.000 1.469 63 I CB -1.022 36.710 38.000 -0.447 0.000 1.098 63 I HN -0.078 nan 8.210 nan 0.000 0.436 64 V N -1.162 118.698 119.914 -0.089 0.000 3.444 64 V HA 0.021 4.141 4.120 0.001 0.000 0.271 64 V C 2.056 178.109 176.094 -0.068 0.000 1.188 64 V CA 1.088 63.331 62.300 -0.096 0.000 1.168 64 V CB -1.583 30.193 31.823 -0.078 0.000 0.810 64 V HN 0.443 nan 8.190 nan 0.000 0.500 65 K N 0.699 121.089 120.400 -0.016 0.000 2.288 65 K HA 0.030 4.351 4.320 0.001 0.000 0.201 65 K C 0.530 177.147 176.600 0.028 0.000 1.048 65 K CA 1.137 57.433 56.287 0.016 0.000 0.956 65 K CB 0.099 32.630 32.500 0.052 0.000 0.746 65 K HN 0.592 nan 8.250 nan 0.000 0.461 66 D N -0.195 120.246 120.400 0.069 0.000 2.362 66 D HA -0.041 4.599 4.640 0.001 0.000 0.228 66 D C 0.575 176.941 176.300 0.110 0.000 1.326 66 D CA -0.104 53.931 54.000 0.058 0.000 0.927 66 D CB 0.905 41.741 40.800 0.060 0.000 1.501 66 D HN -0.097 nan 8.370 nan 0.000 0.519 67 V N 1.841 121.752 119.914 -0.004 0.000 2.720 67 V HA -0.063 4.057 4.120 0.001 0.000 0.256 67 V C 1.656 177.812 176.094 0.105 0.000 1.082 67 V CA 1.162 63.482 62.300 0.033 0.000 1.101 67 V CB -0.474 31.215 31.823 -0.224 0.000 0.693 67 V HN 0.286 nan 8.190 nan 0.000 0.479 68 K N -0.459 119.965 120.400 0.040 0.000 2.426 68 K HA 0.136 4.456 4.320 0.001 0.000 0.193 68 K C 1.082 177.664 176.600 -0.030 0.000 1.028 68 K CA -0.096 56.200 56.287 0.016 0.000 1.047 68 K CB 0.043 32.538 32.500 -0.008 0.000 0.821 68 K HN 0.467 nan 8.250 nan 0.000 0.513 69 Q N 0.767 120.533 119.800 -0.058 0.000 2.471 69 Q HA 0.108 4.448 4.340 0.001 0.000 0.223 69 Q C -0.344 175.459 176.000 -0.329 0.000 1.045 69 Q CA 0.619 56.266 55.803 -0.260 0.000 0.956 69 Q CB 1.269 29.723 28.738 -0.474 0.000 1.249 69 Q HN -0.056 nan 8.270 nan 0.000 0.549 70 T N 2.438 116.731 114.554 -0.435 0.000 2.770 70 T HA 0.486 4.837 4.350 0.001 0.000 0.283 70 T C -0.923 173.503 174.700 -0.455 0.000 0.988 70 T CA -0.311 61.604 62.100 -0.308 0.000 0.957 70 T CB 0.089 68.845 68.868 -0.186 0.000 0.930 70 T HN 0.214 nan 8.240 nan 0.000 0.443 71 Y N 2.170 122.387 120.300 -0.139 0.000 2.457 71 Y HA 0.686 5.237 4.550 0.001 0.000 0.333 71 Y C -0.014 175.886 175.900 0.000 0.000 1.119 71 Y CA -1.578 56.471 58.100 -0.084 0.000 1.143 71 Y CB 1.118 39.545 38.460 -0.055 0.000 1.230 71 Y HN 0.285 nan 8.280 nan 0.000 0.469 72 L N 2.201 123.569 121.223 0.241 0.000 2.386 72 L HA 0.882 5.223 4.340 0.001 0.000 0.271 72 L C -1.135 175.995 176.870 0.434 0.000 0.993 72 L CA -0.565 54.459 54.840 0.307 0.000 0.819 72 L CB 1.352 43.530 42.059 0.199 0.000 1.294 72 L HN 0.815 nan 8.230 nan 0.000 0.414 73 A N 5.482 128.569 122.820 0.445 0.000 2.354 73 A HA 0.956 5.276 4.320 0.001 0.000 0.321 73 A C -0.930 176.700 177.584 0.076 0.000 1.125 73 A CA -0.725 51.485 52.037 0.289 0.000 0.799 73 A CB 1.541 20.608 19.000 0.113 0.000 1.293 73 A HN 0.794 nan 8.150 nan 0.000 0.452 74 R N -0.116 120.309 120.500 -0.125 0.000 2.604 74 R HA 0.667 5.007 4.340 0.001 0.000 0.281 74 R C -2.048 173.855 176.300 -0.662 0.000 1.020 74 R CA -0.706 55.124 56.100 -0.450 0.000 0.899 74 R CB 1.629 31.515 30.300 -0.690 0.000 1.205 74 R HN 0.276 nan 8.270 nan 0.000 0.450 75 V N 3.970 123.434 119.914 -0.750 0.000 2.313 75 V HA 0.376 4.497 4.120 0.001 0.000 0.278 75 V C -0.728 174.958 176.094 -0.680 0.000 1.017 75 V CA -0.536 61.271 62.300 -0.821 0.000 0.823 75 V CB 0.345 31.483 31.823 -1.142 0.000 1.010 75 V HN 0.553 nan 8.190 nan 0.000 0.443 76 F N 2.045 121.791 119.950 -0.340 0.000 2.375 76 F HA 0.476 5.003 4.527 0.001 0.000 0.333 76 F C 1.023 176.644 175.800 -0.298 0.000 1.104 76 F CA 0.068 57.849 58.000 -0.366 0.000 1.149 76 F CB 1.353 40.068 39.000 -0.475 0.000 1.190 76 F HN 0.328 nan 8.300 nan 0.000 0.533 77 S N 2.033 117.633 115.700 -0.167 0.000 2.449 77 S HA 0.564 5.034 4.470 0.001 0.000 0.310 77 S C -1.463 172.947 174.600 -0.317 0.000 1.096 77 S CA -0.519 57.604 58.200 -0.129 0.000 1.095 77 S CB 0.447 63.639 63.200 -0.013 0.000 1.007 77 S HN 0.338 nan 8.310 nan 0.000 0.474 78 Y N 3.336 123.659 120.300 0.038 0.000 2.409 78 Y HA 0.460 5.010 4.550 0.001 0.000 0.343 78 Y C -2.234 173.658 175.900 -0.014 0.000 0.973 78 Y CA -2.431 55.696 58.100 0.045 0.000 1.064 78 Y CB 1.379 39.915 38.460 0.126 0.000 1.207 78 Y HN 0.412 nan 8.280 nan 0.000 0.452 79 P HA 0.460 nan 4.420 nan 0.000 0.275 79 P C -0.463 176.860 177.300 0.038 0.000 1.228 79 P CA 0.346 63.483 63.100 0.062 0.000 0.786 79 P CB 1.609 33.340 31.700 0.051 0.000 0.927 80 A N 0.000 122.825 122.820 0.008 0.000 2.254 80 A HA 0.000 4.320 4.320 0.001 0.000 0.244 80 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 80 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 80 A HN 0.000 nan 8.150 nan 0.000 0.486