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 1swq_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEX XXXXXXSRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAAKSTLV GHDTFTKVKP 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 3.953 3.960 -0.012 0.000 0.244 16 G C 0.000 174.771 174.900 -0.215 0.000 0.946 16 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 17 I N 2.349 122.622 120.570 -0.495 0.000 2.353 17 I HA 0.059 4.222 4.170 -0.012 0.000 0.248 17 I C 1.143 177.223 176.117 -0.062 0.000 1.119 17 I CA 0.928 62.005 61.300 -0.371 0.000 1.417 17 I CB -0.278 37.322 38.000 -0.667 0.000 1.078 17 I HN 0.048 nan 8.210 nan 0.000 0.421 18 T N 1.920 116.353 114.554 -0.200 0.000 2.905 18 T HA 0.368 4.711 4.350 -0.012 0.000 0.299 18 T C 0.281 174.891 174.700 -0.150 0.000 1.024 18 T CA 0.871 62.862 62.100 -0.182 0.000 1.151 18 T CB 0.274 69.036 68.868 -0.177 0.000 0.987 18 T HN 0.673 nan 8.240 nan 0.000 0.535 19 G N 2.242 110.917 108.800 -0.208 0.000 2.362 19 G HA2 0.295 4.248 3.960 -0.012 0.000 0.288 19 G HA3 0.295 4.248 3.960 -0.012 0.000 0.288 19 G C -0.971 173.693 174.900 -0.394 0.000 1.305 19 G CA -0.986 43.922 45.100 -0.321 0.000 0.910 19 G HN 0.640 nan 8.290 nan 0.000 0.518 20 T N 0.898 115.154 114.554 -0.497 0.000 2.758 20 T HA 0.595 4.938 4.350 -0.012 0.000 0.285 20 T C -1.063 173.230 174.700 -0.678 0.000 0.981 20 T CA 0.215 62.015 62.100 -0.500 0.000 0.965 20 T CB 0.527 69.166 68.868 -0.380 0.000 0.927 20 T HN 0.428 nan 8.240 nan 0.000 0.448 21 W N 2.316 123.282 121.300 -0.556 0.000 2.781 21 W HA 0.651 5.305 4.660 -0.011 0.000 0.345 21 W C -1.091 175.224 176.519 -0.340 0.000 1.085 21 W CA -0.907 56.278 57.345 -0.268 0.000 1.198 21 W CB 1.237 30.722 29.460 0.042 0.000 1.423 21 W HN 0.546 nan 8.180 nan 0.000 0.532 22 Y N 2.216 122.835 120.300 0.532 0.000 2.442 22 Y HA 0.285 4.827 4.550 -0.013 0.000 0.344 22 Y C 0.485 176.581 175.900 0.327 0.000 0.976 22 Y CA -1.359 56.953 58.100 0.354 0.000 1.040 22 Y CB 1.261 39.823 38.460 0.170 0.000 1.228 22 Y HN 0.404 nan 8.280 nan 0.000 0.451 23 N N 1.540 120.407 118.700 0.278 0.000 2.448 23 N HA 0.036 4.769 4.740 -0.012 0.000 0.274 23 N C 0.783 176.314 175.510 0.034 0.000 1.239 23 N CA -0.583 52.391 53.050 -0.128 0.000 0.982 23 N CB 0.639 38.875 38.487 -0.418 0.000 1.199 23 N HN 0.780 nan 8.380 nan 0.000 0.576 24 Q N -0.279 119.511 119.800 -0.016 0.000 2.500 24 Q HA -0.035 4.298 4.340 -0.012 0.000 0.213 24 Q C 0.512 176.541 176.000 0.048 0.000 0.974 24 Q CA 1.247 57.071 55.803 0.036 0.000 0.918 24 Q CB -0.380 28.380 28.738 0.037 0.000 0.980 24 Q HN 0.698 nan 8.270 nan 0.000 0.505 25 L N -0.082 121.176 121.223 0.058 0.000 2.910 25 L HA 0.402 4.734 4.340 -0.012 0.000 0.252 25 L C 0.818 177.737 176.870 0.081 0.000 1.195 25 L CA 0.089 54.968 54.840 0.065 0.000 1.003 25 L CB 0.327 42.427 42.059 0.069 0.000 1.328 25 L HN 0.324 nan 8.230 nan 0.000 0.540 26 G N 0.066 108.926 108.800 0.101 0.000 2.160 26 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.251 26 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.251 26 G C 0.287 175.285 174.900 0.164 0.000 1.008 26 G CA 0.403 45.577 45.100 0.123 0.000 0.724 26 G HN 0.338 nan 8.290 nan 0.000 0.514 27 S N -0.014 115.788 115.700 0.170 0.000 2.592 27 S HA 0.663 5.126 4.470 -0.012 0.000 0.271 27 S C 0.525 175.176 174.600 0.084 0.000 1.326 27 S CA 0.454 58.728 58.200 0.123 0.000 1.024 27 S CB 1.203 64.513 63.200 0.183 0.000 0.921 27 S HN 0.477 nan 8.310 nan 0.000 0.527 28 T N 2.870 117.365 114.554 -0.099 0.000 2.824 28 T HA 0.476 4.819 4.350 -0.012 0.000 0.282 28 T C -1.177 173.320 174.700 -0.339 0.000 0.993 28 T CA -0.355 61.647 62.100 -0.163 0.000 0.967 28 T CB 0.714 69.516 68.868 -0.111 0.000 0.960 28 T HN 0.415 nan 8.240 nan 0.000 0.441 29 F N 4.375 124.062 119.950 -0.437 0.000 2.382 29 F HA 0.617 5.137 4.527 -0.011 0.000 0.361 29 F C -1.236 174.379 175.800 -0.309 0.000 1.109 29 F CA -1.961 55.770 58.000 -0.447 0.000 1.031 29 F CB 0.191 38.877 39.000 -0.524 0.000 1.234 29 F HN 0.450 nan 8.300 nan 0.000 0.445 30 I N 7.423 127.755 120.570 -0.396 0.000 2.307 30 I HA 0.429 4.591 4.170 -0.012 0.000 0.289 30 I C -0.741 175.036 176.117 -0.566 0.000 1.021 30 I CA -0.871 60.165 61.300 -0.440 0.000 1.224 30 I CB 1.429 39.273 38.000 -0.259 0.000 1.376 30 I HN 0.397 nan 8.210 nan 0.000 0.470 31 V N 5.521 125.017 119.914 -0.697 0.000 2.962 31 V HA 0.574 4.687 4.120 -0.012 0.000 0.313 31 V C -0.379 175.477 176.094 -0.397 0.000 1.099 31 V CA -0.077 61.835 62.300 -0.647 0.000 0.971 31 V CB 2.709 33.863 31.823 -1.116 0.000 1.028 31 V HN 0.718 nan 8.190 nan 0.000 0.430 32 T N 5.317 119.697 114.554 -0.290 0.000 2.770 32 T HA 0.659 5.002 4.350 -0.012 0.000 0.283 32 T C -0.166 174.413 174.700 -0.202 0.000 0.988 32 T CA 0.080 62.052 62.100 -0.213 0.000 0.957 32 T CB 1.330 70.114 68.868 -0.139 0.000 0.930 32 T HN 1.090 nan 8.240 nan 0.000 0.443 33 A N 3.168 125.843 122.820 -0.241 0.000 2.391 33 A HA 0.658 4.971 4.320 -0.012 0.000 0.316 33 A C 0.971 178.539 177.584 -0.027 0.000 1.381 33 A CA -0.639 51.233 52.037 -0.274 0.000 0.998 33 A CB -0.289 18.304 19.000 -0.678 0.000 1.147 33 A HN 0.943 nan 8.150 nan 0.000 0.545 34 G N 0.749 109.609 108.800 0.100 0.000 2.544 34 G HA2 0.424 4.377 3.960 -0.012 0.000 0.242 34 G HA3 0.424 4.377 3.960 -0.012 0.000 0.242 34 G C 1.097 176.103 174.900 0.176 0.000 1.247 34 G CA 0.112 45.279 45.100 0.111 0.000 0.840 34 G HN 1.227 nan 8.290 nan 0.000 0.578 35 A N 0.972 123.847 122.820 0.091 0.000 1.969 35 A HA -0.058 4.255 4.320 -0.012 0.000 0.218 35 A C 1.972 179.570 177.584 0.023 0.000 1.169 35 A CA 2.017 54.096 52.037 0.071 0.000 0.635 35 A CB -0.293 18.728 19.000 0.035 0.000 0.810 35 A HN 0.661 nan 8.150 nan 0.000 0.445 36 D N -1.859 118.548 120.400 0.012 0.000 2.350 36 D HA 0.204 4.836 4.640 -0.012 0.000 0.216 36 D C 1.255 177.500 176.300 -0.092 0.000 0.968 36 D CA 1.164 55.147 54.000 -0.028 0.000 0.894 36 D CB -0.546 40.250 40.800 -0.006 0.000 0.909 36 D HN 0.825 nan 8.370 nan 0.000 0.520 37 G N -0.857 107.860 108.800 -0.139 0.000 2.192 37 G HA2 -0.012 3.940 3.960 -0.012 0.000 0.193 37 G HA3 -0.012 3.940 3.960 -0.012 0.000 0.193 37 G C 0.306 175.203 174.900 -0.005 0.000 0.999 37 G CA -0.002 44.889 45.100 -0.348 0.000 0.659 37 G HN 0.755 nan 8.290 nan 0.000 0.503 38 A N 0.253 123.151 122.820 0.131 0.000 2.310 38 A HA 0.817 5.129 4.320 -0.012 0.000 0.299 38 A C -0.457 177.247 177.584 0.201 0.000 1.147 38 A CA -0.240 51.886 52.037 0.148 0.000 0.818 38 A CB 1.077 20.123 19.000 0.077 0.000 1.096 38 A HN 0.793 nan 8.150 nan 0.000 0.495 39 L N 2.332 123.642 121.223 0.145 0.000 2.325 39 L HA 0.638 4.971 4.340 -0.012 0.000 0.281 39 L C 0.392 177.264 176.870 0.004 0.000 1.004 39 L CA 0.321 55.191 54.840 0.048 0.000 0.823 39 L CB 1.574 43.682 42.059 0.082 0.000 1.236 39 L HN 0.896 nan 8.230 nan 0.000 0.415 40 T N 0.310 114.827 114.554 -0.062 0.000 2.893 40 T HA 0.993 5.336 4.350 -0.012 0.000 0.293 40 T C -0.167 174.459 174.700 -0.124 0.000 1.027 40 T CA -0.306 61.758 62.100 -0.059 0.000 0.988 40 T CB 2.280 71.124 68.868 -0.039 0.000 1.043 40 T HN 0.883 nan 8.240 nan 0.000 0.461 41 G N 0.640 109.383 108.800 -0.094 0.000 2.356 41 G HA2 0.560 4.512 3.960 -0.012 0.000 0.281 41 G HA3 0.560 4.512 3.960 -0.012 0.000 0.281 41 G C -1.476 173.393 174.900 -0.051 0.000 1.246 41 G CA -0.655 44.367 45.100 -0.129 0.000 0.889 41 G HN 0.893 nan 8.290 nan 0.000 0.486 42 T N -0.158 114.368 114.554 -0.045 0.000 2.952 42 T HA 0.567 4.909 4.350 -0.012 0.000 0.305 42 T C -1.923 172.845 174.700 0.113 0.000 1.064 42 T CA -0.217 61.907 62.100 0.040 0.000 1.008 42 T CB 1.890 70.760 68.868 0.003 0.000 1.078 42 T HN 0.536 nan 8.240 nan 0.000 0.459 43 Y N 1.884 122.242 120.300 0.097 0.000 2.341 43 Y HA 0.599 5.141 4.550 -0.013 0.000 0.338 43 Y C 0.174 176.247 175.900 0.289 0.000 0.965 43 Y CA -0.584 57.621 58.100 0.175 0.000 1.108 43 Y CB 1.272 39.823 38.460 0.152 0.000 1.180 43 Y HN 0.755 nan 8.280 nan 0.000 0.458 53 R N 0.249 120.622 120.500 -0.212 0.000 2.407 53 R HA 0.622 4.955 4.340 -0.012 0.000 0.303 53 R C -1.569 174.549 176.300 -0.303 0.000 0.981 53 R CA -0.264 55.786 56.100 -0.083 0.000 0.905 53 R CB 0.989 31.270 30.300 -0.032 0.000 1.099 53 R HN 0.528 nan 8.270 nan 0.000 0.459 54 Y N -0.111 120.293 120.300 0.173 0.000 2.545 54 Y HA 0.279 4.822 4.550 -0.011 0.000 0.348 54 Y C 0.067 175.995 175.900 0.046 0.000 1.002 54 Y CA -1.079 57.080 58.100 0.098 0.000 1.039 54 Y CB 1.532 40.009 38.460 0.028 0.000 1.271 54 Y HN 0.169 nan 8.280 nan 0.000 0.467 55 V N 4.340 124.348 119.914 0.158 0.000 2.614 55 V HA 0.266 4.379 4.120 -0.012 0.000 0.291 55 V C -0.247 175.887 176.094 0.066 0.000 1.049 55 V CA -0.243 62.107 62.300 0.083 0.000 1.038 55 V CB 0.552 32.408 31.823 0.055 0.000 0.980 55 V HN 0.579 nan 8.190 nan 0.000 0.481 56 L N 3.383 124.643 121.223 0.063 0.000 2.341 56 L HA 1.018 5.351 4.340 -0.012 0.000 0.267 56 L C -0.464 176.452 176.870 0.077 0.000 1.009 56 L CA -0.101 54.791 54.840 0.087 0.000 0.819 56 L CB 2.399 44.516 42.059 0.096 0.000 1.323 56 L HN 0.538 nan 8.230 nan 0.000 0.425 57 T N 0.674 115.308 114.554 0.133 0.000 2.923 57 T HA 0.890 5.233 4.350 -0.012 0.000 0.311 57 T C -0.527 174.295 174.700 0.204 0.000 1.183 57 T CA 0.150 62.324 62.100 0.123 0.000 1.020 57 T CB 1.448 70.364 68.868 0.080 0.000 1.165 57 T HN 1.359 nan 8.240 nan 0.000 0.482 58 G N 2.577 111.490 108.800 0.189 0.000 2.570 58 G HA2 0.683 4.635 3.960 -0.012 0.000 0.310 58 G HA3 0.683 4.635 3.960 -0.012 0.000 0.310 58 G C -1.952 173.060 174.900 0.188 0.000 1.266 58 G CA -0.728 44.508 45.100 0.227 0.000 0.825 58 G HN 0.712 nan 8.290 nan 0.000 0.483 59 R N -1.105 119.521 120.500 0.211 0.000 2.808 59 R HA 0.651 4.983 4.340 -0.012 0.000 0.272 59 R C -1.579 174.887 176.300 0.277 0.000 0.995 59 R CA -0.657 55.557 56.100 0.190 0.000 0.917 59 R CB 1.688 32.047 30.300 0.097 0.000 1.217 59 R HN 0.903 nan 8.270 nan 0.000 0.471 60 Y N -2.312 118.024 120.300 0.059 0.000 2.625 60 Y HA 0.415 4.957 4.550 -0.013 0.000 0.338 60 Y C -0.909 175.017 175.900 0.043 0.000 1.123 60 Y CA -1.552 56.583 58.100 0.059 0.000 1.046 60 Y CB 1.054 39.538 38.460 0.040 0.000 1.299 60 Y HN 0.416 nan 8.280 nan 0.000 0.464 61 D N 1.548 121.938 120.400 -0.017 0.000 2.359 61 D HA 0.117 4.750 4.640 -0.012 0.000 0.250 61 D C 0.722 176.903 176.300 -0.199 0.000 1.264 61 D CA 0.552 54.491 54.000 -0.101 0.000 0.911 61 D CB 0.757 41.584 40.800 0.045 0.000 1.056 61 D HN 0.689 nan 8.370 nan 0.000 0.499 62 S N 2.257 117.686 115.700 -0.451 0.000 2.603 62 S HA 0.221 4.684 4.470 -0.012 0.000 0.220 62 S C 0.758 175.322 174.600 -0.061 0.000 0.967 62 S CA -0.137 57.855 58.200 -0.346 0.000 0.920 62 S CB 0.256 63.202 63.200 -0.424 0.000 0.773 62 S HN 0.429 nan 8.310 nan 0.000 0.529 63 A N 2.504 125.303 122.820 -0.035 0.000 3.266 63 A HA 0.577 4.890 4.320 -0.012 0.000 0.310 63 A C -2.664 174.941 177.584 0.034 0.000 1.066 63 A CA -1.251 50.793 52.037 0.012 0.000 0.839 63 A CB 0.487 19.485 19.000 -0.004 0.000 1.192 63 A HN 0.381 nan 8.150 nan 0.000 0.496 64 P HA 0.417 nan 4.420 nan 0.000 0.272 64 P C 0.486 177.824 177.300 0.063 0.000 1.240 64 P CA 0.031 63.179 63.100 0.080 0.000 0.791 64 P CB 0.861 32.635 31.700 0.124 0.000 0.978 65 A N 1.205 124.059 122.820 0.057 0.000 2.475 65 A HA 0.222 4.535 4.320 -0.012 0.000 0.239 65 A C 1.412 179.027 177.584 0.051 0.000 1.087 65 A CA 0.764 52.829 52.037 0.046 0.000 0.779 65 A CB -0.699 18.326 19.000 0.041 0.000 1.036 65 A HN 0.692 nan 8.150 nan 0.000 0.506 66 T N -2.455 112.124 114.554 0.042 0.000 3.040 66 T HA 0.064 4.406 4.350 -0.012 0.000 0.250 66 T C 0.505 175.227 174.700 0.036 0.000 1.058 66 T CA 0.735 62.860 62.100 0.042 0.000 0.988 66 T CB -0.211 68.678 68.868 0.035 0.000 0.993 66 T HN 0.703 nan 8.240 nan 0.000 0.519 67 D N 1.535 121.955 120.400 0.033 0.000 2.332 67 D HA 0.220 4.852 4.640 -0.012 0.000 0.244 67 D C 1.623 177.940 176.300 0.028 0.000 1.136 67 D CA 0.442 54.459 54.000 0.028 0.000 0.884 67 D CB -0.956 39.859 40.800 0.025 0.000 0.906 67 D HN 0.576 nan 8.370 nan 0.000 0.520 68 G N -0.685 108.135 108.800 0.033 0.000 2.179 68 G HA2 -0.281 3.671 3.960 -0.012 0.000 0.260 68 G HA3 -0.281 3.671 3.960 -0.012 0.000 0.260 68 G C 0.328 175.247 174.900 0.031 0.000 0.977 68 G CA 0.237 45.356 45.100 0.030 0.000 0.641 68 G HN 0.451 nan 8.290 nan 0.000 0.533 69 S N 0.522 116.245 115.700 0.038 0.000 2.592 69 S HA 0.581 5.044 4.470 -0.012 0.000 0.271 69 S C 1.213 175.846 174.600 0.055 0.000 1.326 69 S CA 0.031 58.257 58.200 0.042 0.000 1.024 69 S CB 1.435 64.661 63.200 0.043 0.000 0.921 69 S HN 1.232 nan 8.310 nan 0.000 0.527 70 G N 0.944 109.776 108.800 0.054 0.000 2.683 70 G HA2 0.367 4.320 3.960 -0.012 0.000 0.260 70 G HA3 0.367 4.320 3.960 -0.012 0.000 0.260 70 G C -0.598 174.377 174.900 0.125 0.000 1.238 70 G CA -0.422 44.722 45.100 0.073 0.000 0.934 70 G HN 0.587 nan 8.290 nan 0.000 0.534 71 T N 0.828 115.498 114.554 0.193 0.000 2.770 71 T HA 0.547 4.889 4.350 -0.012 0.000 0.297 71 T C 0.560 175.393 174.700 0.222 0.000 0.997 71 T CA 0.016 62.258 62.100 0.237 0.000 0.949 71 T CB 1.049 70.127 68.868 0.349 0.000 0.941 71 T HN 0.829 nan 8.240 nan 0.000 0.457 72 A N 4.549 127.472 122.820 0.172 0.000 2.511 72 A HA 0.658 4.971 4.320 -0.012 0.000 0.242 72 A C 0.163 177.864 177.584 0.194 0.000 1.069 72 A CA -0.206 51.922 52.037 0.153 0.000 0.763 72 A CB -0.286 18.778 19.000 0.106 0.000 1.001 72 A HN 1.001 nan 8.150 nan 0.000 0.498 73 L N -0.100 121.240 121.223 0.195 0.000 2.838 73 L HA 0.974 5.307 4.340 -0.012 0.000 0.266 73 L C -0.371 176.631 176.870 0.219 0.000 1.040 73 L CA -0.435 54.551 54.840 0.244 0.000 0.906 73 L CB 1.581 43.817 42.059 0.295 0.000 1.501 73 L HN 1.240 nan 8.230 nan 0.000 0.407 74 G N -0.414 108.550 108.800 0.273 0.000 2.601 74 G HA2 0.647 4.600 3.960 -0.012 0.000 0.291 74 G HA3 0.647 4.600 3.960 -0.012 0.000 0.291 74 G C -2.490 172.633 174.900 0.372 0.000 1.456 74 G CA -0.098 45.119 45.100 0.194 0.000 0.804 74 G HN 1.445 nan 8.290 nan 0.000 0.499 75 W N -0.872 120.492 121.300 0.106 0.000 3.005 75 W HA 0.791 5.444 4.660 -0.011 0.000 0.343 75 W C -1.216 175.405 176.519 0.169 0.000 1.243 75 W CA -1.181 56.215 57.345 0.087 0.000 1.186 75 W CB 0.974 30.442 29.460 0.013 0.000 1.453 75 W HN 0.636 nan 8.180 nan 0.000 0.575 76 T N 1.751 116.488 114.554 0.304 0.000 2.886 76 T HA 0.588 4.930 4.350 -0.012 0.000 0.292 76 T C -1.515 173.290 174.700 0.176 0.000 1.012 76 T CA -0.626 61.570 62.100 0.159 0.000 0.982 76 T CB 1.818 70.720 68.868 0.057 0.000 1.018 76 T HN 0.455 nan 8.240 nan 0.000 0.451 77 V N 2.326 122.252 119.914 0.021 0.000 2.409 77 V HA 0.735 4.848 4.120 -0.012 0.000 0.291 77 V C 0.095 175.833 176.094 -0.593 0.000 1.020 77 V CA -0.968 61.122 62.300 -0.349 0.000 0.848 77 V CB 1.469 32.816 31.823 -0.794 0.000 0.990 77 V HN 1.103 nan 8.190 nan 0.000 0.430 78 A N 4.268 126.846 122.820 -0.403 0.000 2.276 78 A HA 0.514 4.826 4.320 -0.012 0.000 0.300 78 A C -0.476 176.904 177.584 -0.340 0.000 1.235 78 A CA -0.427 51.428 52.037 -0.302 0.000 0.867 78 A CB 0.081 19.032 19.000 -0.081 0.000 1.137 78 A HN 0.935 nan 8.150 nan 0.000 0.527 79 W N 2.775 124.014 121.300 -0.101 0.000 1.435 79 W HA 0.305 4.957 4.660 -0.014 0.000 0.471 79 W C 0.823 177.374 176.519 0.054 0.000 0.590 79 W CA 0.066 57.267 57.345 -0.241 0.000 2.419 79 W CB 0.065 29.315 29.460 -0.349 0.000 1.251 79 W HN 0.628 nan 8.180 nan 0.000 0.338 80 K N 2.764 123.368 120.400 0.340 0.000 2.471 80 K HA 0.260 4.572 4.320 -0.012 0.000 0.252 80 K C -0.330 176.473 176.600 0.338 0.000 0.938 80 K CA -0.557 55.914 56.287 0.307 0.000 0.796 80 K CB 0.838 33.427 32.500 0.148 0.000 1.161 80 K HN 0.166 nan 8.250 nan 0.000 0.425 81 N N 1.732 120.592 118.700 0.267 0.000 3.379 81 N HA 0.174 4.906 4.740 -0.012 0.000 0.350 81 N C -0.099 175.445 175.510 0.057 0.000 1.553 81 N CA -0.731 52.377 53.050 0.097 0.000 0.712 81 N CB -0.001 38.425 38.487 -0.102 0.000 1.880 81 N HN 0.596 nan 8.380 nan 0.000 0.648 82 N N -1.790 116.894 118.700 -0.027 0.000 2.520 82 N HA -0.010 4.723 4.740 -0.012 0.000 0.185 82 N C 0.184 175.519 175.510 -0.291 0.000 1.068 82 N CA 0.850 53.775 53.050 -0.208 0.000 0.911 82 N CB -0.135 38.108 38.487 -0.406 0.000 0.961 82 N HN 0.391 nan 8.380 nan 0.000 0.446 83 Y N 0.172 120.466 120.300 -0.010 0.000 2.559 83 Y HA 0.271 4.813 4.550 -0.012 0.000 0.279 83 Y C 0.928 176.846 175.900 0.029 0.000 1.117 83 Y CA -0.155 57.947 58.100 0.004 0.000 1.263 83 Y CB 0.454 38.908 38.460 -0.009 0.000 1.230 83 Y HN -0.055 nan 8.280 nan 0.000 0.528 84 R N 0.016 120.650 120.500 0.223 0.000 2.781 84 R HA 0.452 4.785 4.340 -0.012 0.000 0.269 84 R C -1.821 174.569 176.300 0.149 0.000 1.025 84 R CA -0.863 55.334 56.100 0.162 0.000 0.914 84 R CB 1.470 31.872 30.300 0.171 0.000 1.236 84 R HN -0.074 nan 8.270 nan 0.000 0.465 85 N N -0.237 118.484 118.700 0.034 0.000 2.533 85 N HA 0.369 5.101 4.740 -0.012 0.000 0.289 85 N C -0.876 174.475 175.510 -0.266 0.000 1.103 85 N CA -0.159 52.824 53.050 -0.112 0.000 0.877 85 N CB 2.184 40.516 38.487 -0.259 0.000 1.419 85 N HN 0.730 nan 8.380 nan 0.000 0.517 86 A N 2.265 125.018 122.820 -0.112 0.000 2.308 86 A HA 0.154 4.466 4.320 -0.012 0.000 0.217 86 A C 0.020 177.598 177.584 -0.010 0.000 1.216 86 A CA 0.027 52.021 52.037 -0.073 0.000 0.864 86 A CB -0.474 18.509 19.000 -0.028 0.000 0.902 86 A HN 0.799 nan 8.150 nan 0.000 0.499 87 H N 0.668 119.800 119.070 0.102 0.000 2.592 87 H HA -0.155 4.393 4.556 -0.013 0.000 0.323 87 H C 0.026 175.400 175.328 0.078 0.000 1.117 87 H CA 0.985 57.081 56.048 0.080 0.000 1.120 87 H CB -2.131 27.663 29.762 0.054 0.000 1.561 87 H HN 0.754 nan 8.280 nan 0.000 0.409 88 S N -1.664 114.151 115.700 0.190 0.000 2.596 88 S HA 0.921 5.383 4.470 -0.012 0.000 0.270 88 S C -0.647 174.090 174.600 0.228 0.000 1.155 88 S CA -0.511 57.798 58.200 0.182 0.000 0.827 88 S CB 3.135 66.422 63.200 0.144 0.000 1.130 88 S HN 0.875 nan 8.310 nan 0.000 0.467 89 A N 0.701 123.612 122.820 0.152 0.000 2.488 89 A HA 0.810 5.122 4.320 -0.012 0.000 0.298 89 A C -0.622 176.959 177.584 -0.004 0.000 1.044 89 A CA -0.681 51.369 52.037 0.022 0.000 0.693 89 A CB 1.669 20.646 19.000 -0.039 0.000 1.272 89 A HN 0.772 nan 8.150 nan 0.000 0.402 90 T N 2.177 116.665 114.554 -0.111 0.000 2.823 90 T HA 0.681 5.024 4.350 -0.012 0.000 0.279 90 T C 0.069 174.483 174.700 -0.475 0.000 0.998 90 T CA -0.016 61.861 62.100 -0.371 0.000 0.994 90 T CB 1.232 69.669 68.868 -0.717 0.000 0.960 90 T HN 0.992 nan 8.240 nan 0.000 0.448 91 T N 0.607 114.893 114.554 -0.448 0.000 2.807 91 T HA 0.590 4.933 4.350 -0.012 0.000 0.279 91 T C -0.859 173.563 174.700 -0.463 0.000 0.993 91 T CA -0.889 61.012 62.100 -0.331 0.000 0.970 91 T CB 1.004 69.776 68.868 -0.160 0.000 0.950 91 T HN 0.537 nan 8.240 nan 0.000 0.441 92 W N 1.752 122.668 121.300 -0.641 0.000 2.478 92 W HA 0.584 5.236 4.660 -0.014 0.000 0.318 92 W C 0.057 176.250 176.519 -0.544 0.000 1.062 92 W CA -0.884 56.037 57.345 -0.706 0.000 1.210 92 W CB 2.176 30.729 29.460 -1.512 0.000 1.325 92 W HN 0.640 nan 8.180 nan 0.000 0.496 93 S N 1.496 117.152 115.700 -0.073 0.000 2.532 93 S HA 0.863 5.326 4.470 -0.012 0.000 0.299 93 S C -0.068 174.559 174.600 0.045 0.000 1.105 93 S CA -0.133 58.056 58.200 -0.019 0.000 1.018 93 S CB 1.406 64.598 63.200 -0.013 0.000 1.021 93 S HN 0.739 nan 8.310 nan 0.000 0.483 94 G N 2.607 111.456 108.800 0.082 0.000 2.494 94 G HA2 0.562 4.515 3.960 -0.012 0.000 0.308 94 G HA3 0.562 4.515 3.960 -0.012 0.000 0.308 94 G C -2.296 172.690 174.900 0.143 0.000 1.263 94 G CA -0.771 44.403 45.100 0.123 0.000 0.840 94 G HN 0.768 nan 8.290 nan 0.000 0.479 95 Q N -1.203 118.690 119.800 0.155 0.000 2.345 95 Q HA 0.598 4.931 4.340 -0.012 0.000 0.275 95 Q C -1.852 174.259 176.000 0.185 0.000 1.063 95 Q CA -1.055 54.846 55.803 0.164 0.000 0.819 95 Q CB 2.777 31.587 28.738 0.121 0.000 1.356 95 Q HN 0.733 nan 8.270 nan 0.000 0.418 96 Y N 1.531 121.875 120.300 0.072 0.000 2.313 96 Y HA 0.568 5.111 4.550 -0.012 0.000 0.332 96 Y C -1.367 174.588 175.900 0.092 0.000 1.071 96 Y CA -0.662 57.469 58.100 0.052 0.000 1.169 96 Y CB 1.323 39.792 38.460 0.015 0.000 1.192 96 Y HN 0.505 nan 8.280 nan 0.000 0.487 97 V N 7.303 126.902 119.914 -0.524 0.000 2.376 97 V HA 0.533 4.646 4.120 -0.012 0.000 0.287 97 V C 0.533 176.216 176.094 -0.685 0.000 1.015 97 V CA -0.414 61.620 62.300 -0.443 0.000 0.834 97 V CB 0.833 32.567 31.823 -0.149 0.000 1.001 97 V HN 1.072 nan 8.190 nan 0.000 0.428 98 G N 2.405 110.807 108.800 -0.664 0.000 2.557 98 G HA2 0.795 4.747 3.960 -0.012 0.000 0.292 98 G HA3 0.795 4.747 3.960 -0.012 0.000 0.292 98 G C 0.262 175.108 174.900 -0.090 0.000 1.237 98 G CA 0.202 45.091 45.100 -0.353 0.000 0.978 98 G HN 1.489 nan 8.290 nan 0.000 0.498 99 G N -1.822 106.986 108.800 0.014 0.000 2.318 99 G HA2 0.429 4.382 3.960 -0.012 0.000 0.367 99 G HA3 0.429 4.382 3.960 -0.012 0.000 0.367 99 G C 0.958 175.879 174.900 0.034 0.000 1.260 99 G CA 0.608 45.721 45.100 0.021 0.000 1.055 99 G HN 1.661 nan 8.290 nan 0.000 0.484 100 A N -0.065 122.771 122.820 0.027 0.000 1.836 100 A HA 0.128 4.440 4.320 -0.012 0.000 0.215 100 A C 1.316 178.922 177.584 0.037 0.000 1.214 100 A CA 2.432 54.486 52.037 0.028 0.000 0.636 100 A CB -0.683 18.330 19.000 0.023 0.000 0.847 100 A HN 0.888 nan 8.150 nan 0.000 0.451 101 E N 0.421 120.646 120.200 0.042 0.000 1.932 101 E HA 0.488 4.830 4.350 -0.012 0.000 0.259 101 E C -0.288 176.366 176.600 0.090 0.000 1.099 101 E CA -0.300 56.138 56.400 0.064 0.000 0.970 101 E CB 0.273 30.012 29.700 0.064 0.000 1.143 101 E HN 0.594 nan 8.360 nan 0.000 0.441 102 A N 4.498 127.386 122.820 0.112 0.000 2.546 102 A HA 0.184 4.496 4.320 -0.012 0.000 0.243 102 A C 0.201 177.997 177.584 0.353 0.000 1.063 102 A CA 0.289 52.435 52.037 0.182 0.000 0.757 102 A CB 0.140 19.319 19.000 0.298 0.000 0.991 102 A HN 0.707 nan 8.150 nan 0.000 0.503 103 R N 1.115 121.784 120.500 0.283 0.000 2.739 103 R HA 0.764 5.097 4.340 -0.012 0.000 0.271 103 R C -1.789 174.645 176.300 0.224 0.000 1.010 103 R CA -0.900 55.435 56.100 0.392 0.000 0.897 103 R CB 1.272 31.725 30.300 0.255 0.000 1.236 103 R HN 0.406 nan 8.270 nan 0.000 0.466 104 I N 2.003 122.712 120.570 0.232 0.000 2.410 104 I HA 0.288 4.451 4.170 -0.012 0.000 0.286 104 I C -0.895 175.407 176.117 0.310 0.000 1.009 104 I CA -1.023 60.378 61.300 0.168 0.000 1.111 104 I CB 1.904 39.869 38.000 -0.058 0.000 1.262 104 I HN 0.468 nan 8.210 nan 0.000 0.443 105 N N 5.379 124.219 118.700 0.232 0.000 2.439 105 N HA 0.369 5.102 4.740 -0.012 0.000 0.249 105 N C -0.351 175.301 175.510 0.236 0.000 1.003 105 N CA -0.217 52.965 53.050 0.221 0.000 0.942 105 N CB 1.717 40.287 38.487 0.139 0.000 1.115 105 N HN 0.631 nan 8.380 nan 0.000 0.505 106 T N -0.864 113.876 114.554 0.308 0.000 2.916 106 T HA 0.470 4.812 4.350 -0.012 0.000 0.292 106 T C -0.482 174.369 174.700 0.251 0.000 1.055 106 T CA -0.945 61.330 62.100 0.291 0.000 1.009 106 T CB 2.207 71.333 68.868 0.430 0.000 1.118 106 T HN 0.166 nan 8.240 nan 0.000 0.497 107 Q N 1.219 121.102 119.800 0.140 0.000 2.306 107 Q HA 0.468 4.801 4.340 -0.012 0.000 0.265 107 Q C -0.951 175.053 176.000 0.005 0.000 1.022 107 Q CA -0.777 55.032 55.803 0.009 0.000 0.853 107 Q CB 2.617 31.314 28.738 -0.068 0.000 1.327 107 Q HN 0.909 nan 8.270 nan 0.000 0.449 108 W N 1.509 122.699 121.300 -0.182 0.000 3.033 108 W HA 0.708 5.365 4.660 -0.005 0.000 0.336 108 W C -2.066 174.261 176.519 -0.320 0.000 1.173 108 W CA -0.995 56.100 57.345 -0.417 0.000 1.185 108 W CB 0.856 29.827 29.460 -0.816 0.000 1.425 108 W HN 0.407 nan 8.180 nan 0.000 0.536 109 L N 3.983 125.247 121.223 0.070 0.000 2.376 109 L HA 0.389 4.722 4.340 -0.012 0.000 0.275 109 L C -0.971 175.951 176.870 0.086 0.000 0.987 109 L CA -1.010 53.864 54.840 0.056 0.000 0.828 109 L CB 1.974 44.004 42.059 -0.048 0.000 1.249 109 L HN 0.309 nan 8.230 nan 0.000 0.409 110 L N 3.415 124.749 121.223 0.186 0.000 2.294 110 L HA 0.553 4.886 4.340 -0.012 0.000 0.283 110 L C -0.419 176.477 176.870 0.043 0.000 1.015 110 L CA 0.261 55.137 54.840 0.060 0.000 0.831 110 L CB 1.494 43.577 42.059 0.039 0.000 1.217 110 L HN 0.437 nan 8.230 nan 0.000 0.420 111 T N 3.272 117.838 114.554 0.020 0.000 2.794 111 T HA 0.548 4.891 4.350 -0.012 0.000 0.280 111 T C -0.057 174.665 174.700 0.037 0.000 0.987 111 T CA -0.354 61.759 62.100 0.021 0.000 0.993 111 T CB 1.067 69.940 68.868 0.009 0.000 0.939 111 T HN 0.656 nan 8.240 nan 0.000 0.449 112 S N 1.608 117.329 115.700 0.034 0.000 2.525 112 S HA 0.600 5.063 4.470 -0.012 0.000 0.290 112 S C 0.763 175.390 174.600 0.044 0.000 1.152 112 S CA -0.891 57.339 58.200 0.049 0.000 1.072 112 S CB 1.337 64.560 63.200 0.038 0.000 1.027 112 S HN 0.898 nan 8.310 nan 0.000 0.500 113 G N 2.250 111.088 108.800 0.063 0.000 2.356 113 G HA2 0.427 4.379 3.960 -0.012 0.000 0.273 113 G HA3 0.427 4.379 3.960 -0.012 0.000 0.273 113 G C 0.178 175.087 174.900 0.015 0.000 1.213 113 G CA -0.209 44.911 45.100 0.034 0.000 0.955 113 G HN 0.673 nan 8.290 nan 0.000 0.454 114 T N -0.384 114.172 114.554 0.003 0.000 2.907 114 T HA 0.745 5.088 4.350 -0.012 0.000 0.290 114 T C 0.631 175.325 174.700 -0.010 0.000 1.066 114 T CA -0.127 61.972 62.100 -0.003 0.000 1.012 114 T CB 1.680 70.549 68.868 0.001 0.000 1.184 114 T HN 0.710 nan 8.240 nan 0.000 0.522 115 T N -0.716 113.831 114.554 -0.010 0.000 2.788 115 T HA 0.363 4.706 4.350 -0.012 0.000 0.280 115 T C 1.066 175.761 174.700 -0.008 0.000 0.984 115 T CA -0.353 61.740 62.100 -0.011 0.000 0.972 115 T CB 0.652 69.514 68.868 -0.010 0.000 1.039 115 T HN 0.760 nan 8.240 nan 0.000 0.530 116 E N 0.295 120.490 120.200 -0.008 0.000 2.106 116 E HA 0.016 4.359 4.350 -0.012 0.000 0.192 116 E C 2.424 179.021 176.600 -0.006 0.000 0.984 116 E CA 1.078 57.474 56.400 -0.006 0.000 0.806 116 E CB -0.556 29.141 29.700 -0.006 0.000 0.750 116 E HN 0.785 nan 8.360 nan 0.000 0.458 117 A N 1.064 123.881 122.820 -0.006 0.000 1.940 117 A HA -0.195 4.117 4.320 -0.012 0.000 0.219 117 A C 1.642 179.223 177.584 -0.005 0.000 1.176 117 A CA 1.625 53.659 52.037 -0.005 0.000 0.631 117 A CB -0.354 18.643 19.000 -0.005 0.000 0.814 117 A HN 0.173 nan 8.150 nan 0.000 0.446 118 N N -0.363 118.334 118.700 -0.004 0.000 2.336 118 N HA 0.219 4.952 4.740 -0.012 0.000 0.189 118 N C 1.441 176.949 175.510 -0.004 0.000 1.113 118 N CA 0.781 53.829 53.050 -0.004 0.000 0.858 118 N CB -0.174 38.311 38.487 -0.002 0.000 0.970 118 N HN 0.438 nan 8.380 nan 0.000 0.471 119 A N 0.908 123.725 122.820 -0.004 0.000 1.978 119 A HA -0.089 4.224 4.320 -0.012 0.000 0.220 119 A C 2.282 179.863 177.584 -0.006 0.000 1.170 119 A CA 1.776 53.810 52.037 -0.004 0.000 0.636 119 A CB -0.575 18.421 19.000 -0.005 0.000 0.810 119 A HN 0.283 nan 8.150 nan 0.000 0.448 120 A N 0.559 123.375 122.820 -0.007 0.000 1.972 120 A HA -0.118 4.195 4.320 -0.012 0.000 0.219 120 A C 1.732 179.310 177.584 -0.009 0.000 1.169 120 A CA 1.634 53.666 52.037 -0.009 0.000 0.635 120 A CB -0.386 18.609 19.000 -0.009 0.000 0.810 120 A HN 0.695 nan 8.150 nan 0.000 0.446 121 K N 0.004 120.400 120.400 -0.007 0.000 2.814 121 K HA 0.260 4.572 4.320 -0.012 0.000 0.213 121 K C 0.536 177.134 176.600 -0.002 0.000 1.113 121 K CA 0.573 56.856 56.287 -0.006 0.000 1.145 121 K CB 0.226 32.723 32.500 -0.005 0.000 0.948 121 K HN 0.270 nan 8.250 nan 0.000 0.464 122 S N -0.881 114.818 115.700 -0.002 0.000 2.517 122 S HA 0.040 4.503 4.470 -0.012 0.000 0.214 122 S C 0.354 174.958 174.600 0.007 0.000 0.991 122 S CA -0.259 57.943 58.200 0.004 0.000 0.906 122 S CB 0.082 63.284 63.200 0.004 0.000 0.789 122 S HN 0.197 nan 8.310 nan 0.000 0.513 123 T N 2.697 117.252 114.554 0.001 0.000 2.809 123 T HA 0.574 4.917 4.350 -0.012 0.000 0.284 123 T C -0.652 174.048 174.700 -0.000 0.000 0.992 123 T CA -0.541 61.561 62.100 0.003 0.000 0.957 123 T CB 1.383 70.244 68.868 -0.011 0.000 0.942 123 T HN 0.192 nan 8.240 nan 0.000 0.439 124 L N 2.908 124.152 121.223 0.036 0.000 2.360 124 L HA 0.805 5.137 4.340 -0.012 0.000 0.271 124 L C -0.184 176.652 176.870 -0.058 0.000 1.057 124 L CA -0.971 53.890 54.840 0.035 0.000 0.803 124 L CB 1.579 43.739 42.059 0.169 0.000 1.207 124 L HN 0.321 nan 8.230 nan 0.000 0.445 125 V N 1.424 121.167 119.914 -0.286 0.000 2.789 125 V HA 0.969 5.082 4.120 -0.012 0.000 0.311 125 V C -0.232 175.250 176.094 -1.021 0.000 1.073 125 V CA 0.126 62.081 62.300 -0.574 0.000 0.921 125 V CB 1.805 33.434 31.823 -0.323 0.000 1.009 125 V HN 0.868 nan 8.190 nan 0.000 0.426 126 G N 3.964 111.727 108.800 -1.728 0.000 2.619 126 G HA2 0.704 4.657 3.960 -0.012 0.000 0.305 126 G HA3 0.704 4.657 3.960 -0.012 0.000 0.305 126 G C -1.633 172.541 174.900 -1.210 0.000 1.330 126 G CA -0.201 43.945 45.100 -1.589 0.000 0.789 126 G HN 1.487 nan 8.290 nan 0.000 0.487 127 H N -1.627 117.131 119.070 -0.520 0.000 2.930 127 H HA 0.824 5.376 4.556 -0.007 0.000 0.371 127 H C -1.907 173.563 175.328 0.236 0.000 1.169 127 H CA -0.952 55.025 56.048 -0.117 0.000 1.157 127 H CB 2.770 32.481 29.762 -0.085 0.000 1.789 127 H HN 0.321 nan 8.280 nan 0.000 0.547 128 D N 1.281 121.923 120.400 0.403 0.000 2.819 128 D HA 0.343 4.976 4.640 -0.012 0.000 0.232 128 D C -0.807 175.590 176.300 0.161 0.000 1.160 128 D CA -0.479 53.673 54.000 0.254 0.000 0.858 128 D CB 2.659 43.642 40.800 0.305 0.000 1.610 128 D HN 0.668 nan 8.370 nan 0.000 0.481 129 T N 1.936 116.489 114.554 -0.002 0.000 2.786 129 T HA 0.487 4.830 4.350 -0.012 0.000 0.283 129 T C -0.304 174.333 174.700 -0.105 0.000 0.992 129 T CA -0.436 61.698 62.100 0.058 0.000 0.954 129 T CB 0.351 69.294 68.868 0.125 0.000 0.934 129 T HN 0.064 nan 8.240 nan 0.000 0.440 130 F N 1.414 121.531 119.950 0.279 0.000 2.422 130 F HA 0.671 5.190 4.527 -0.013 0.000 0.333 130 F C 1.018 177.135 175.800 0.529 0.000 1.095 130 F CA -0.572 57.654 58.000 0.376 0.000 1.038 130 F CB 2.083 41.261 39.000 0.297 0.000 1.156 130 F HN 0.373 nan 8.300 nan 0.000 0.483 131 T N 1.483 116.510 114.554 0.788 0.000 2.900 131 T HA 0.247 4.590 4.350 -0.012 0.000 0.303 131 T C 0.396 175.353 174.700 0.429 0.000 1.142 131 T CA -0.834 61.617 62.100 0.585 0.000 1.007 131 T CB 1.860 70.933 68.868 0.343 0.000 1.156 131 T HN 0.536 nan 8.240 nan 0.000 0.490 132 K N 0.786 121.216 120.400 0.050 0.000 2.444 132 K HA 0.224 4.537 4.320 -0.012 0.000 0.193 132 K C 0.401 177.053 176.600 0.087 0.000 1.024 132 K CA 0.189 56.367 56.287 -0.181 0.000 1.077 132 K CB 0.553 32.764 32.500 -0.482 0.000 0.833 132 K HN 0.287 nan 8.250 nan 0.000 0.517 133 V N 1.380 121.373 119.914 0.132 0.000 2.417 133 V HA 0.252 4.365 4.120 -0.012 0.000 0.291 133 V C -0.832 175.242 176.094 -0.034 0.000 1.024 133 V CA -0.996 61.328 62.300 0.041 0.000 0.861 133 V CB 1.502 33.327 31.823 0.004 0.000 0.985 133 V HN 0.020 nan 8.190 nan 0.000 0.436 134 K N 7.840 128.018 120.400 -0.370 0.000 2.339 134 K HA 0.518 4.831 4.320 -0.012 0.000 0.286 134 K C -2.215 174.233 176.600 -0.253 0.000 1.050 134 K CA -0.949 54.950 56.287 -0.648 0.000 0.956 134 K CB 0.843 32.691 32.500 -1.088 0.000 0.990 134 K HN 0.774 nan 8.250 nan 0.000 0.475 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 135 P CB 0.000 31.701 31.700 0.002 0.000 0.726