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 3b5t_1_C DATA FIRST_RESID 2 DATA SEQUENCE DIKELHVKTV KRGENVTXEc SXSKVKDKNK LAWYRQSFGK VPQYFVRYYS DATA SEQUENCE SNSGYKFAEG FKDSRFSXTV NDQKFDLNII GTREDDGGEY FcGEVEGNTI DATA SEQUENCE KFTSGTRLQF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.296 176.300 -0.006 0.000 2.045 2 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 3 I N 1.826 122.392 120.570 -0.008 0.000 2.471 3 I HA 0.137 4.308 4.170 0.002 0.000 0.286 3 I C 0.581 176.693 176.117 -0.008 0.000 1.079 3 I CA 0.048 61.342 61.300 -0.009 0.000 1.398 3 I CB 0.412 38.404 38.000 -0.012 0.000 1.403 3 I HN 0.010 nan 8.210 nan 0.000 0.530 4 K N 6.617 127.013 120.400 -0.006 0.000 2.118 4 K HA 0.330 4.651 4.320 0.002 0.000 0.267 4 K C -0.393 176.195 176.600 -0.020 0.000 0.991 4 K CA -0.766 55.516 56.287 -0.009 0.000 0.916 4 K CB 1.023 33.528 32.500 0.007 0.000 1.041 4 K HN 0.508 nan 8.250 nan 0.000 0.455 5 E N 2.878 123.050 120.200 -0.047 0.000 2.313 5 E HA 0.184 4.535 4.350 0.002 0.000 0.272 5 E C -0.261 176.277 176.600 -0.104 0.000 1.038 5 E CA -0.574 55.790 56.400 -0.059 0.000 0.863 5 E CB 0.850 30.512 29.700 -0.063 0.000 1.060 5 E HN 0.315 nan 8.360 nan 0.000 0.402 6 L N 2.329 123.536 121.223 -0.027 0.000 2.461 6 L HA 0.101 4.442 4.340 0.002 0.000 0.272 6 L C 0.310 177.129 176.870 -0.086 0.000 1.197 6 L CA -0.188 54.663 54.840 0.019 0.000 0.836 6 L CB -0.154 41.986 42.059 0.135 0.000 1.105 6 L HN 0.489 nan 8.230 nan 0.000 0.477 7 H N 0.951 120.095 119.070 0.123 0.000 2.848 7 H HA 0.222 4.780 4.556 0.002 0.000 0.317 7 H C -0.469 174.908 175.328 0.082 0.000 1.046 7 H CA -0.250 55.853 56.048 0.092 0.000 1.470 7 H CB 0.794 30.614 29.762 0.097 0.000 1.483 7 H HN 0.187 nan 8.280 nan 0.000 0.548 8 V N 5.424 125.424 119.914 0.144 0.000 2.347 8 V HA 0.205 4.327 4.120 0.002 0.000 0.280 8 V C -0.166 175.963 176.094 0.058 0.000 1.021 8 V CA -0.819 61.537 62.300 0.093 0.000 0.847 8 V CB 0.956 32.818 31.823 0.064 0.000 0.990 8 V HN 0.695 nan 8.190 nan 0.000 0.444 9 K N 3.171 123.584 120.400 0.022 0.000 2.339 9 K HA 0.469 4.791 4.320 0.002 0.000 0.264 9 K C -0.408 176.129 176.600 -0.105 0.000 0.986 9 K CA -0.420 55.841 56.287 -0.044 0.000 0.866 9 K CB 1.909 34.362 32.500 -0.077 0.000 1.103 9 K HN 0.541 nan 8.250 nan 0.000 0.441 10 T N 2.624 117.114 114.554 -0.108 0.000 2.728 10 T HA 0.299 4.650 4.350 0.002 0.000 0.296 10 T C 0.371 174.935 174.700 -0.226 0.000 0.940 10 T CA -0.605 61.403 62.100 -0.153 0.000 1.013 10 T CB 0.563 69.382 68.868 -0.082 0.000 0.912 10 T HN 0.429 nan 8.240 nan 0.000 0.484 11 V N 1.200 120.861 119.914 -0.422 0.000 3.113 11 V HA 0.755 4.876 4.120 0.002 0.000 0.316 11 V C -0.739 175.109 176.094 -0.410 0.000 1.125 11 V CA -1.279 60.756 62.300 -0.442 0.000 1.026 11 V CB 2.044 33.537 31.823 -0.549 0.000 1.080 11 V HN 0.631 nan 8.190 nan 0.000 0.444 12 K N 0.685 120.983 120.400 -0.170 0.000 2.259 12 K HA 0.501 4.822 4.320 0.002 0.000 0.249 12 K C -0.608 176.109 176.600 0.195 0.000 0.942 12 K CA -0.922 55.397 56.287 0.053 0.000 0.816 12 K CB 2.486 35.002 32.500 0.027 0.000 1.155 12 K HN 0.783 nan 8.250 nan 0.000 0.428 13 R N 0.621 121.308 120.500 0.311 0.000 2.486 13 R HA -0.071 4.270 4.340 0.002 0.000 0.303 13 R C 0.580 176.940 176.300 0.099 0.000 0.958 13 R CA 1.825 58.054 56.100 0.214 0.000 1.077 13 R CB -0.409 29.943 30.300 0.087 0.000 0.921 13 R HN 0.980 nan 8.270 nan 0.000 0.406 14 G N 2.799 111.645 108.800 0.076 0.000 2.195 14 G HA2 -0.288 3.673 3.960 0.002 0.000 0.224 14 G HA3 -0.288 3.673 3.960 0.002 0.000 0.224 14 G C 0.053 174.956 174.900 0.004 0.000 0.990 14 G CA 0.184 45.299 45.100 0.026 0.000 0.639 14 G HN 0.676 nan 8.290 nan 0.000 0.514 15 E N 0.766 120.969 120.200 0.005 0.000 2.404 15 E HA 0.335 4.687 4.350 0.002 0.000 0.261 15 E C -0.206 176.358 176.600 -0.060 0.000 1.074 15 E CA -0.515 55.863 56.400 -0.036 0.000 0.917 15 E CB 0.230 29.893 29.700 -0.062 0.000 0.965 15 E HN 0.268 nan 8.360 nan 0.000 0.433 16 N N 2.018 120.672 118.700 -0.077 0.000 2.438 16 N HA 0.276 5.017 4.740 0.002 0.000 0.282 16 N C -1.176 174.253 175.510 -0.135 0.000 1.037 16 N CA -0.360 52.627 53.050 -0.105 0.000 0.942 16 N CB 1.822 40.255 38.487 -0.089 0.000 1.136 16 N HN 0.131 nan 8.380 nan 0.000 0.481 17 V N 1.177 120.979 119.914 -0.186 0.000 2.769 17 V HA 0.614 4.735 4.120 0.002 0.000 0.312 17 V C 0.345 176.288 176.094 -0.251 0.000 1.061 17 V CA -0.420 61.748 62.300 -0.219 0.000 0.931 17 V CB 2.174 33.839 31.823 -0.264 0.000 1.010 17 V HN 0.671 nan 8.190 nan 0.000 0.433 21 c N 2.260 121.094 118.600 0.391 0.000 2.551 21 c HA 0.628 5.200 4.570 0.002 0.000 0.332 21 c C 0.179 174.406 174.090 0.228 0.000 1.139 21 c CA -0.226 56.271 56.329 0.280 0.000 1.328 21 c CB 1.068 43.723 42.510 0.242 0.000 1.903 21 c HN 0.777 nan 8.230 nan 0.000 0.459 25 K N 1.534 121.917 120.400 -0.028 0.000 2.374 25 K HA 0.463 4.784 4.320 0.002 0.000 0.196 25 K C -0.267 176.293 176.600 -0.066 0.000 1.023 25 K CA 0.228 56.493 56.287 -0.037 0.000 1.103 25 K CB 1.020 33.508 32.500 -0.020 0.000 0.848 25 K HN 0.296 nan 8.250 nan 0.000 0.528 26 V N 2.337 122.196 119.914 -0.092 0.000 2.530 26 V HA 0.035 4.156 4.120 0.002 0.000 0.282 26 V C 1.321 177.332 176.094 -0.137 0.000 1.048 26 V CA -0.010 62.207 62.300 -0.138 0.000 0.997 26 V CB 1.383 33.084 31.823 -0.204 0.000 0.987 26 V HN 0.187 nan 8.190 nan 0.000 0.477 27 K N 2.986 123.306 120.400 -0.134 0.000 2.067 27 K HA 0.004 4.325 4.320 0.002 0.000 0.203 27 K C 0.388 176.905 176.600 -0.139 0.000 1.048 27 K CA 0.943 57.159 56.287 -0.119 0.000 0.954 27 K CB 0.293 32.733 32.500 -0.100 0.000 0.737 27 K HN 0.721 nan 8.250 nan 0.000 0.444 28 D N 0.359 120.660 120.400 -0.164 0.000 2.421 28 D HA 0.161 4.802 4.640 0.002 0.000 0.254 28 D C -0.219 175.932 176.300 -0.249 0.000 1.238 28 D CA -0.241 53.653 54.000 -0.175 0.000 0.919 28 D CB 1.460 42.182 40.800 -0.130 0.000 1.152 28 D HN 0.017 nan 8.370 nan 0.000 0.552 29 K N 1.662 121.844 120.400 -0.363 0.000 2.211 29 K HA -0.103 4.219 4.320 0.002 0.000 0.204 29 K C 1.329 177.676 176.600 -0.421 0.000 1.047 29 K CA 0.723 56.631 56.287 -0.632 0.000 0.935 29 K CB 0.186 31.968 32.500 -1.197 0.000 0.728 29 K HN 0.366 nan 8.250 nan 0.000 0.452 30 N N 0.945 119.537 118.700 -0.180 0.000 2.272 30 N HA -0.127 4.614 4.740 0.002 0.000 0.185 30 N C 0.860 176.353 175.510 -0.029 0.000 1.014 30 N CA 1.015 54.073 53.050 0.013 0.000 0.870 30 N CB 0.113 38.598 38.487 -0.003 0.000 0.975 30 N HN 0.150 nan 8.380 nan 0.000 0.433 31 K N 0.488 120.824 120.400 -0.107 0.000 2.410 31 K HA 0.136 4.457 4.320 0.002 0.000 0.200 31 K C 0.043 176.566 176.600 -0.128 0.000 1.023 31 K CA -0.274 55.949 56.287 -0.106 0.000 1.149 31 K CB 0.084 32.516 32.500 -0.114 0.000 0.859 31 K HN 0.073 nan 8.250 nan 0.000 0.514 32 L N 0.915 122.031 121.223 -0.178 0.000 2.295 32 L HA 0.543 4.884 4.340 0.002 0.000 0.285 32 L C -0.860 175.932 176.870 -0.130 0.000 1.035 32 L CA -0.281 54.400 54.840 -0.266 0.000 0.806 32 L CB 1.471 43.172 42.059 -0.598 0.000 1.214 32 L HN 0.145 nan 8.230 nan 0.000 0.426 33 A N 3.570 126.429 122.820 0.065 0.000 2.612 33 A HA 0.620 4.941 4.320 0.002 0.000 0.293 33 A C -2.163 175.593 177.584 0.287 0.000 1.075 33 A CA -0.630 51.554 52.037 0.246 0.000 0.680 33 A CB 0.458 19.466 19.000 0.014 0.000 1.279 33 A HN 0.680 nan 8.150 nan 0.000 0.411 34 W N 0.023 121.376 121.300 0.089 0.000 2.496 34 W HA 0.675 5.336 4.660 0.002 0.000 0.327 34 W C -0.885 175.501 176.519 -0.221 0.000 1.086 34 W CA 0.346 57.714 57.345 0.039 0.000 1.222 34 W CB 1.319 30.644 29.460 -0.226 0.000 1.304 34 W HN 0.601 nan 8.180 nan 0.000 0.547 35 Y N 1.983 122.681 120.300 0.664 0.000 2.409 35 Y HA 0.470 5.022 4.550 0.002 0.000 0.343 35 Y C 0.142 176.369 175.900 0.544 0.000 0.973 35 Y CA -1.365 57.104 58.100 0.616 0.000 1.064 35 Y CB 1.801 40.623 38.460 0.604 0.000 1.207 35 Y HN 0.243 nan 8.280 nan 0.000 0.452 36 R N 2.869 123.658 120.500 0.481 0.000 2.494 36 R HA 0.411 4.752 4.340 0.002 0.000 0.305 36 R C -1.405 174.803 176.300 -0.153 0.000 0.959 36 R CA -0.665 55.360 56.100 -0.125 0.000 0.864 36 R CB 1.531 31.607 30.300 -0.373 0.000 1.159 36 R HN 0.826 nan 8.270 nan 0.000 0.446 37 Q N 3.243 122.820 119.800 -0.371 0.000 2.401 37 Q HA 0.257 4.598 4.340 0.002 0.000 0.260 37 Q C -1.165 174.719 176.000 -0.193 0.000 1.034 37 Q CA -0.452 55.246 55.803 -0.175 0.000 0.737 37 Q CB 1.722 30.426 28.738 -0.056 0.000 1.227 37 Q HN 0.734 nan 8.270 nan 0.000 0.488 38 S N 2.412 118.048 115.700 -0.106 0.000 2.593 38 S HA 0.172 4.643 4.470 0.002 0.000 0.269 38 S C -0.134 174.495 174.600 0.048 0.000 1.334 38 S CA -0.465 57.723 58.200 -0.020 0.000 1.015 38 S CB 0.281 63.485 63.200 0.007 0.000 0.912 38 S HN 0.583 nan 8.310 nan 0.000 0.541 39 F N 1.966 121.907 119.950 -0.014 0.000 2.602 39 F HA 0.360 4.888 4.527 0.002 0.000 0.385 39 F C 1.435 177.242 175.800 0.011 0.000 1.063 39 F CA 1.157 59.161 58.000 0.007 0.000 1.233 39 F CB -0.299 38.711 39.000 0.016 0.000 1.067 39 F HN 0.805 nan 8.300 nan 0.000 0.564 40 G N 3.434 111.828 108.800 -0.676 0.000 2.155 40 G HA2 -0.260 3.701 3.960 0.002 0.000 0.257 40 G HA3 -0.260 3.701 3.960 0.002 0.000 0.257 40 G C 0.060 174.872 174.900 -0.147 0.000 0.983 40 G CA 0.260 45.099 45.100 -0.435 0.000 0.676 40 G HN 0.574 nan 8.290 nan 0.000 0.528 41 K N -0.324 120.022 120.400 -0.091 0.000 2.295 41 K HA 0.702 5.023 4.320 0.002 0.000 0.239 41 K C 0.440 177.039 176.600 -0.002 0.000 0.991 41 K CA -0.966 55.307 56.287 -0.022 0.000 0.845 41 K CB 1.861 34.364 32.500 0.005 0.000 1.197 41 K HN 0.091 nan 8.250 nan 0.000 0.441 42 V N 3.100 123.032 119.914 0.030 0.000 2.715 42 V HA 0.111 4.233 4.120 0.002 0.000 0.299 42 V C -2.005 174.154 176.094 0.108 0.000 1.054 42 V CA -1.348 60.991 62.300 0.065 0.000 1.077 42 V CB 0.478 32.344 31.823 0.073 0.000 0.972 42 V HN 0.588 nan 8.190 nan 0.000 0.484 43 P HA 0.215 nan 4.420 nan 0.000 0.269 43 P C -0.844 176.642 177.300 0.310 0.000 1.209 43 P CA -0.084 63.167 63.100 0.253 0.000 0.776 43 P CB 0.364 32.288 31.700 0.373 0.000 0.876 44 Q N 0.959 120.967 119.800 0.347 0.000 2.323 44 Q HA 0.267 4.608 4.340 0.002 0.000 0.271 44 Q C -1.025 175.240 176.000 0.442 0.000 1.048 44 Q CA -0.952 55.069 55.803 0.363 0.000 0.792 44 Q CB 1.862 30.727 28.738 0.213 0.000 1.280 44 Q HN 0.431 nan 8.270 nan 0.000 0.441 45 Y N 3.102 123.557 120.300 0.259 0.000 2.620 45 Y HA 0.040 4.591 4.550 0.002 0.000 0.330 45 Y C -0.255 175.659 175.900 0.023 0.000 1.186 45 Y CA 0.206 58.180 58.100 -0.210 0.000 1.467 45 Y CB 0.174 38.520 38.460 -0.191 0.000 1.262 45 Y HN 0.713 nan 8.280 nan 0.000 0.550 46 F N 3.514 123.149 119.950 -0.525 0.000 2.876 46 F HA 0.522 5.050 4.527 0.002 0.000 0.344 46 F C -1.232 174.244 175.800 -0.540 0.000 1.029 46 F CA -0.164 57.412 58.000 -0.707 0.000 1.154 46 F CB 0.144 38.680 39.000 -0.773 0.000 1.040 46 F HN 0.407 nan 8.300 nan 0.000 0.576 47 V N 2.767 122.213 119.914 -0.781 0.000 2.969 47 V HA 0.630 4.752 4.120 0.002 0.000 0.304 47 V C -1.393 174.761 176.094 0.100 0.000 1.192 47 V CA -0.768 61.320 62.300 -0.354 0.000 0.962 47 V CB 2.307 33.785 31.823 -0.574 0.000 1.045 47 V HN 0.515 nan 8.190 nan 0.000 0.428 48 R N 4.329 124.995 120.500 0.277 0.000 2.837 48 R HA 0.566 4.908 4.340 0.002 0.000 0.271 48 R C -1.216 175.366 176.300 0.469 0.000 0.993 48 R CA -0.759 55.581 56.100 0.399 0.000 0.931 48 R CB 1.522 31.985 30.300 0.273 0.000 1.206 48 R HN 0.706 nan 8.270 nan 0.000 0.474 49 Y N 1.461 121.953 120.300 0.320 0.000 2.702 49 Y HA 0.119 4.670 4.550 0.002 0.000 0.336 49 Y C -1.222 174.827 175.900 0.247 0.000 1.235 49 Y CA 0.670 58.920 58.100 0.251 0.000 1.492 49 Y CB 0.415 38.783 38.460 -0.152 0.000 1.308 49 Y HN 0.608 nan 8.280 nan 0.000 0.589 50 Y N 3.782 123.566 120.300 -0.860 0.000 2.513 50 Y HA 0.291 4.842 4.550 0.002 0.000 0.340 50 Y C -0.796 174.592 175.900 -0.852 0.000 1.055 50 Y CA -1.066 56.654 58.100 -0.634 0.000 1.020 50 Y CB 1.692 39.987 38.460 -0.274 0.000 1.301 50 Y HN 0.586 nan 8.280 nan 0.000 0.453 51 S N 4.343 119.450 115.700 -0.988 0.000 2.498 51 S HA 0.575 5.046 4.470 0.002 0.000 0.314 51 S C -0.830 173.612 174.600 -0.264 0.000 1.141 51 S CA 0.532 58.447 58.200 -0.476 0.000 1.087 51 S CB -1.125 61.906 63.200 -0.281 0.000 1.178 51 S HN 0.808 nan 8.310 nan 0.000 0.533 52 S N 3.828 119.472 115.700 -0.094 0.000 2.636 52 S HA 0.393 4.864 4.470 0.002 0.000 0.268 52 S C 0.404 175.012 174.600 0.013 0.000 1.159 52 S CA -0.970 57.241 58.200 0.018 0.000 0.815 52 S CB 0.392 63.657 63.200 0.109 0.000 1.130 52 S HN 0.417 nan 8.310 nan 0.000 0.471 53 N N 1.495 120.208 118.700 0.021 0.000 2.149 53 N HA -0.063 4.678 4.740 0.002 0.000 0.188 53 N C 1.659 177.194 175.510 0.041 0.000 1.019 53 N CA 1.922 54.992 53.050 0.032 0.000 0.857 53 N CB -0.703 37.800 38.487 0.026 0.000 0.997 53 N HN 0.574 nan 8.380 nan 0.000 0.426 54 S N -1.130 114.565 115.700 -0.009 0.000 2.355 54 S HA 0.091 4.563 4.470 0.002 0.000 0.222 54 S C 1.633 176.297 174.600 0.106 0.000 1.031 54 S CA 1.308 59.487 58.200 -0.035 0.000 0.993 54 S CB -0.393 62.594 63.200 -0.354 0.000 0.859 54 S HN 0.605 nan 8.310 nan 0.000 0.453 55 G N 0.517 109.331 108.800 0.022 0.000 2.159 55 G HA2 -0.212 3.749 3.960 0.002 0.000 0.227 55 G HA3 -0.212 3.749 3.960 0.002 0.000 0.227 55 G C -0.102 174.879 174.900 0.135 0.000 0.986 55 G CA 0.248 45.393 45.100 0.075 0.000 0.651 55 G HN 0.797 nan 8.290 nan 0.000 0.523 56 Y N -2.350 117.920 120.300 -0.050 0.000 2.624 56 Y HA 0.830 5.381 4.550 0.002 0.000 0.334 56 Y C -0.747 175.055 175.900 -0.164 0.000 1.155 56 Y CA -1.685 56.374 58.100 -0.068 0.000 1.046 56 Y CB 1.004 39.380 38.460 -0.140 0.000 1.316 56 Y HN 0.142 nan 8.280 nan 0.000 0.457 57 K N 1.639 121.979 120.400 -0.100 0.000 2.498 57 K HA 0.605 4.926 4.320 0.002 0.000 0.254 57 K C -1.852 174.655 176.600 -0.154 0.000 0.933 57 K CA -0.529 55.632 56.287 -0.210 0.000 0.806 57 K CB 1.585 33.964 32.500 -0.203 0.000 1.301 57 K HN 0.561 nan 8.250 nan 0.000 0.432 58 F N 1.651 121.665 119.950 0.106 0.000 2.380 58 F HA 0.458 4.986 4.527 0.002 0.000 0.325 58 F C 1.028 176.829 175.800 0.001 0.000 1.136 58 F CA -0.238 57.802 58.000 0.067 0.000 1.171 58 F CB 0.815 39.948 39.000 0.223 0.000 1.230 58 F HN 0.541 nan 8.300 nan 0.000 0.554 59 A N 1.081 123.922 122.820 0.036 0.000 2.366 59 A HA 0.157 4.478 4.320 0.002 0.000 0.249 59 A C 0.206 177.838 177.584 0.080 0.000 1.084 59 A CA -0.559 51.385 52.037 -0.154 0.000 0.794 59 A CB -0.086 18.480 19.000 -0.722 0.000 1.034 59 A HN 0.792 nan 8.150 nan 0.000 0.491 60 E N 0.122 120.376 120.200 0.089 0.000 2.529 60 E HA 0.250 4.601 4.350 0.002 0.000 0.259 60 E C 1.258 177.909 176.600 0.085 0.000 0.966 60 E CA 1.065 57.521 56.400 0.094 0.000 0.937 60 E CB -0.079 29.680 29.700 0.098 0.000 0.923 60 E HN 1.507 nan 8.360 nan 0.000 0.468 61 G N 3.934 112.774 108.800 0.067 0.000 2.212 61 G HA2 -0.334 3.627 3.960 0.002 0.000 0.266 61 G HA3 -0.334 3.627 3.960 0.002 0.000 0.266 61 G C -0.059 174.852 174.900 0.018 0.000 0.978 61 G CA 0.267 45.387 45.100 0.032 0.000 0.632 61 G HN 0.567 nan 8.290 nan 0.000 0.537 62 F N 1.695 121.600 119.950 -0.076 0.000 2.420 62 F HA 0.680 5.208 4.527 0.002 0.000 0.352 62 F C 0.296 175.967 175.800 -0.216 0.000 1.108 62 F CA -0.560 57.353 58.000 -0.146 0.000 1.162 62 F CB 1.038 39.975 39.000 -0.104 0.000 1.118 62 F HN 0.021 nan 8.300 nan 0.000 0.510 63 K N 5.573 125.335 120.400 -1.063 0.000 2.668 63 K HA 0.254 4.576 4.320 0.002 0.000 0.246 63 K C -2.176 173.863 176.600 -0.935 0.000 0.976 63 K CA -0.524 55.307 56.287 -0.759 0.000 0.902 63 K CB 0.773 33.044 32.500 -0.381 0.000 1.172 63 K HN 0.668 nan 8.250 nan 0.000 0.452 64 D N 2.222 122.110 120.400 -0.854 0.000 2.591 64 D HA 0.010 4.651 4.640 0.002 0.000 0.222 64 D C 0.432 176.639 176.300 -0.154 0.000 1.360 64 D CA -0.184 53.522 54.000 -0.490 0.000 0.967 64 D CB 1.669 42.122 40.800 -0.580 0.000 1.456 64 D HN 0.498 nan 8.370 nan 0.000 0.588 65 S N 2.841 118.496 115.700 -0.074 0.000 2.547 65 S HA -0.063 4.409 4.470 0.002 0.000 0.235 65 S C 1.446 176.098 174.600 0.088 0.000 0.980 65 S CA 0.367 58.573 58.200 0.009 0.000 0.941 65 S CB 0.043 63.239 63.200 -0.007 0.000 0.763 65 S HN 0.458 nan 8.310 nan 0.000 0.532 66 R N -0.520 120.062 120.500 0.138 0.000 2.240 66 R HA 0.267 4.608 4.340 0.002 0.000 0.203 66 R C -0.526 175.838 176.300 0.106 0.000 1.011 66 R CA 0.243 56.405 56.100 0.104 0.000 1.007 66 R CB -0.057 30.280 30.300 0.062 0.000 0.911 66 R HN 0.375 nan 8.270 nan 0.000 0.468 67 F N 0.772 120.760 119.950 0.064 0.000 2.394 67 F HA 0.213 4.742 4.527 0.002 0.000 0.340 67 F C 0.835 176.809 175.800 0.290 0.000 1.105 67 F CA -0.305 57.795 58.000 0.168 0.000 1.124 67 F CB 1.443 40.622 39.000 0.297 0.000 1.145 67 F HN -0.088 nan 8.300 nan 0.000 0.505 71 V N 4.816 124.806 119.914 0.126 0.000 2.487 71 V HA 0.826 4.947 4.120 0.002 0.000 0.298 71 V C -0.222 176.005 176.094 0.222 0.000 1.028 71 V CA -0.751 61.699 62.300 0.251 0.000 0.860 71 V CB 1.702 33.759 31.823 0.390 0.000 0.991 71 V HN 1.025 nan 8.190 nan 0.000 0.427 72 N N 1.649 120.477 118.700 0.212 0.000 3.449 72 N HA 0.318 5.059 4.740 0.002 0.000 0.312 72 N C 0.116 175.708 175.510 0.137 0.000 1.582 72 N CA -0.725 52.419 53.050 0.157 0.000 0.850 72 N CB 0.474 39.026 38.487 0.109 0.000 1.822 72 N HN 0.147 nan 8.380 nan 0.000 0.577 73 D N -0.853 119.602 120.400 0.092 0.000 2.218 73 D HA -0.091 4.551 4.640 0.002 0.000 0.204 73 D C 0.905 177.236 176.300 0.052 0.000 0.976 73 D CA 1.631 55.667 54.000 0.059 0.000 0.853 73 D CB 0.041 40.865 40.800 0.040 0.000 0.939 73 D HN 0.479 nan 8.370 nan 0.000 0.481 74 Q N -0.557 119.283 119.800 0.068 0.000 2.390 74 Q HA 0.125 4.466 4.340 0.002 0.000 0.216 74 Q C 0.171 176.226 176.000 0.092 0.000 0.916 74 Q CA 0.619 56.460 55.803 0.063 0.000 0.911 74 Q CB 0.617 29.387 28.738 0.053 0.000 1.035 74 Q HN -0.092 nan 8.270 nan 0.000 0.541 75 K N -0.253 120.224 120.400 0.128 0.000 2.318 75 K HA 0.381 4.702 4.320 0.002 0.000 0.249 75 K C -1.340 175.434 176.600 0.290 0.000 0.942 75 K CA -0.723 55.666 56.287 0.169 0.000 0.808 75 K CB 1.538 34.109 32.500 0.118 0.000 1.189 75 K HN -0.024 nan 8.250 nan 0.000 0.428 76 F N 2.222 122.259 119.950 0.144 0.000 2.593 76 F HA 0.273 4.801 4.527 0.002 0.000 0.336 76 F C -1.063 174.947 175.800 0.350 0.000 1.491 76 F CA -0.893 57.235 58.000 0.214 0.000 1.114 76 F CB 0.487 39.594 39.000 0.179 0.000 1.468 76 F HN 0.292 nan 8.300 nan 0.000 0.579 77 D N 2.695 123.118 120.400 0.039 0.000 2.177 77 D HA 0.313 4.954 4.640 0.002 0.000 0.247 77 D C -0.800 175.324 176.300 -0.293 0.000 1.063 77 D CA -0.168 53.822 54.000 -0.017 0.000 0.867 77 D CB 2.474 43.262 40.800 -0.020 0.000 1.168 77 D HN 0.351 nan 8.370 nan 0.000 0.445 78 L N 2.405 123.332 121.223 -0.494 0.000 2.275 78 L HA 0.383 4.724 4.340 0.002 0.000 0.288 78 L C -0.836 175.729 176.870 -0.508 0.000 1.046 78 L CA -0.227 54.190 54.840 -0.704 0.000 0.805 78 L CB 0.470 41.742 42.059 -1.311 0.000 1.193 78 L HN 0.234 nan 8.230 nan 0.000 0.426 79 N N 5.593 124.052 118.700 -0.402 0.000 2.361 79 N HA 0.671 5.413 4.740 0.002 0.000 0.302 79 N C -1.281 173.961 175.510 -0.446 0.000 1.074 79 N CA -0.525 52.317 53.050 -0.347 0.000 0.850 79 N CB 1.952 40.301 38.487 -0.229 0.000 1.228 79 N HN 0.494 nan 8.380 nan 0.000 0.491 80 I N 2.198 122.483 120.570 -0.475 0.000 2.447 80 I HA 0.349 4.521 4.170 0.002 0.000 0.287 80 I C -0.956 174.983 176.117 -0.298 0.000 1.023 80 I CA -0.778 60.189 61.300 -0.556 0.000 1.083 80 I CB 1.450 39.017 38.000 -0.721 0.000 1.245 80 I HN 0.327 nan 8.210 nan 0.000 0.434 81 I N 5.438 125.886 120.570 -0.202 0.000 2.325 81 I HA 0.416 4.588 4.170 0.002 0.000 0.291 81 I C 0.970 177.036 176.117 -0.085 0.000 1.019 81 I CA 0.221 61.453 61.300 -0.114 0.000 1.302 81 I CB 1.054 39.014 38.000 -0.065 0.000 1.401 81 I HN 0.819 nan 8.210 nan 0.000 0.485 82 G N 3.288 112.049 108.800 -0.066 0.000 2.368 82 G HA2 -0.234 3.727 3.960 0.002 0.000 0.290 82 G HA3 -0.234 3.727 3.960 0.002 0.000 0.290 82 G C 0.323 175.211 174.900 -0.019 0.000 1.098 82 G CA 0.117 45.198 45.100 -0.032 0.000 1.073 82 G HN 0.728 nan 8.290 nan 0.000 0.511 83 T N -0.453 114.093 114.554 -0.013 0.000 2.937 83 T HA 0.543 4.895 4.350 0.002 0.000 0.316 83 T C 1.029 175.820 174.700 0.151 0.000 1.079 83 T CA 0.960 63.096 62.100 0.060 0.000 1.131 83 T CB 0.228 69.142 68.868 0.077 0.000 1.000 83 T HN 0.886 nan 8.240 nan 0.000 0.549 84 R N 2.576 123.148 120.500 0.120 0.000 2.846 84 R HA 0.519 4.860 4.340 0.002 0.000 0.263 84 R C 0.731 176.742 176.300 -0.481 0.000 1.080 84 R CA -1.012 55.034 56.100 -0.091 0.000 0.961 84 R CB 0.364 30.602 30.300 -0.103 0.000 1.231 84 R HN 0.315 nan 8.270 nan 0.000 0.465 85 E N 1.177 120.862 120.200 -0.858 0.000 2.265 85 E HA -0.188 4.163 4.350 0.002 0.000 0.196 85 E C 0.931 177.287 176.600 -0.407 0.000 0.996 85 E CA 1.694 57.467 56.400 -1.045 0.000 0.832 85 E CB -0.181 29.094 29.700 -0.708 0.000 0.756 85 E HN 0.624 nan 8.360 nan 0.000 0.491 86 D N 0.583 120.853 120.400 -0.215 0.000 2.263 86 D HA -0.185 4.456 4.640 0.002 0.000 0.208 86 D C 0.603 176.921 176.300 0.030 0.000 0.971 86 D CA 0.833 54.789 54.000 -0.072 0.000 0.867 86 D CB -0.187 40.584 40.800 -0.048 0.000 0.929 86 D HN 0.171 nan 8.370 nan 0.000 0.492 87 D N 1.109 121.565 120.400 0.093 0.000 2.355 87 D HA 0.057 4.698 4.640 0.002 0.000 0.218 87 D C 1.269 177.794 176.300 0.374 0.000 1.004 87 D CA 0.277 54.443 54.000 0.277 0.000 0.880 87 D CB -0.309 40.662 40.800 0.286 0.000 0.911 87 D HN 0.223 nan 8.370 nan 0.000 0.528 88 G N -0.028 108.960 108.800 0.313 0.000 2.353 88 G HA2 0.395 4.357 3.960 0.002 0.000 0.239 88 G HA3 0.395 4.357 3.960 0.002 0.000 0.239 88 G C 0.609 175.653 174.900 0.240 0.000 1.295 88 G CA 0.514 45.836 45.100 0.369 0.000 0.884 88 G HN 0.367 nan 8.290 nan 0.000 0.537 89 G N 1.232 110.171 108.800 0.231 0.000 2.339 89 G HA2 0.313 4.274 3.960 0.002 0.000 0.275 89 G HA3 0.313 4.274 3.960 0.002 0.000 0.275 89 G C -1.114 173.802 174.900 0.027 0.000 1.323 89 G CA -0.773 44.376 45.100 0.081 0.000 0.927 89 G HN 0.723 nan 8.290 nan 0.000 0.486 90 E N -0.712 119.342 120.200 -0.243 0.000 2.238 90 E HA 0.607 4.959 4.350 0.002 0.000 0.267 90 E C -1.732 174.380 176.600 -0.814 0.000 0.887 90 E CA -0.606 55.612 56.400 -0.303 0.000 0.769 90 E CB 2.565 32.149 29.700 -0.194 0.000 1.187 90 E HN 0.431 nan 8.360 nan 0.000 0.416 91 Y N 1.146 121.172 120.300 -0.456 0.000 2.391 91 Y HA 0.451 5.002 4.550 0.002 0.000 0.341 91 Y C -0.870 175.041 175.900 0.019 0.000 0.965 91 Y CA -0.966 57.042 58.100 -0.153 0.000 1.067 91 Y CB 1.231 39.793 38.460 0.170 0.000 1.199 91 Y HN 0.387 nan 8.280 nan 0.000 0.450 92 F N 1.637 121.977 119.950 0.649 0.000 2.540 92 F HA 0.503 5.031 4.527 0.002 0.000 0.317 92 F C -0.358 175.592 175.800 0.250 0.000 1.104 92 F CA -1.554 56.612 58.000 0.276 0.000 0.913 92 F CB 1.195 40.013 39.000 -0.304 0.000 1.170 92 F HN 0.391 nan 8.300 nan 0.000 0.450 93 c N 2.780 121.365 118.600 -0.024 0.000 2.255 93 c HA 0.903 5.474 4.570 0.002 0.000 0.326 93 c C 0.275 174.453 174.090 0.146 0.000 1.258 93 c CA -0.061 56.014 56.329 -0.424 0.000 1.676 93 c CB -0.814 41.086 42.510 -1.018 0.000 2.314 93 c HN 1.003 nan 8.230 nan 0.000 0.509 94 G N 4.056 113.002 108.800 0.243 0.000 2.571 94 G HA2 0.585 4.547 3.960 0.002 0.000 0.304 94 G HA3 0.585 4.547 3.960 0.002 0.000 0.304 94 G C -1.786 173.059 174.900 -0.091 0.000 1.314 94 G CA -0.209 44.880 45.100 -0.018 0.000 0.975 94 G HN 0.812 nan 8.290 nan 0.000 0.485 95 E N 1.515 121.588 120.200 -0.212 0.000 2.185 95 E HA 0.434 4.785 4.350 0.002 0.000 0.261 95 E C -0.572 175.900 176.600 -0.213 0.000 0.879 95 E CA -0.594 55.695 56.400 -0.185 0.000 0.756 95 E CB 1.959 31.552 29.700 -0.178 0.000 1.152 95 E HN 0.222 nan 8.360 nan 0.000 0.416 96 V N 4.963 124.775 119.914 -0.170 0.000 2.585 96 V HA -0.014 4.107 4.120 0.002 0.000 0.296 96 V C 0.051 176.061 176.094 -0.140 0.000 1.035 96 V CA 0.595 62.798 62.300 -0.161 0.000 1.084 96 V CB 0.627 32.381 31.823 -0.115 0.000 0.953 96 V HN 0.709 nan 8.190 nan 0.000 0.483 97 E N 4.638 124.755 120.200 -0.138 0.000 2.402 97 E HA 0.600 4.952 4.350 0.002 0.000 0.244 97 E C 0.506 177.050 176.600 -0.093 0.000 0.945 97 E CA -0.144 56.190 56.400 -0.110 0.000 0.774 97 E CB 1.276 30.909 29.700 -0.111 0.000 1.296 97 E HN 0.838 nan 8.360 nan 0.000 0.414 98 G N 5.065 113.819 108.800 -0.077 0.000 2.574 98 G HA2 -0.452 3.509 3.960 0.002 0.000 0.301 98 G HA3 -0.452 3.509 3.960 0.002 0.000 0.301 98 G C 0.542 175.405 174.900 -0.062 0.000 1.166 98 G CA 0.603 45.666 45.100 -0.062 0.000 0.971 98 G HN 0.616 nan 8.290 nan 0.000 0.542 99 N N 1.383 120.047 118.700 -0.060 0.000 2.353 99 N HA 0.332 5.073 4.740 0.002 0.000 0.185 99 N C 0.595 176.064 175.510 -0.068 0.000 1.098 99 N CA 0.985 54.002 53.050 -0.054 0.000 0.872 99 N CB 0.433 38.895 38.487 -0.043 0.000 0.970 99 N HN 0.887 nan 8.380 nan 0.000 0.467 100 T N -2.473 112.025 114.554 -0.093 0.000 2.865 100 T HA 0.533 4.885 4.350 0.002 0.000 0.294 100 T C -0.782 173.807 174.700 -0.185 0.000 1.119 100 T CA -0.855 61.170 62.100 -0.125 0.000 1.007 100 T CB 2.014 70.813 68.868 -0.116 0.000 1.225 100 T HN -0.085 nan 8.240 nan 0.000 0.515 101 I N 0.516 120.918 120.570 -0.280 0.000 2.493 101 I HA 0.709 4.880 4.170 0.002 0.000 0.298 101 I C -0.946 174.864 176.117 -0.513 0.000 0.998 101 I CA -1.083 59.951 61.300 -0.444 0.000 1.137 101 I CB 1.721 39.315 38.000 -0.678 0.000 1.310 101 I HN 0.741 nan 8.210 nan 0.000 0.445 102 K N 6.446 126.568 120.400 -0.464 0.000 2.307 102 K HA 0.411 4.732 4.320 0.002 0.000 0.263 102 K C -1.724 174.634 176.600 -0.404 0.000 0.973 102 K CA -0.211 55.867 56.287 -0.349 0.000 0.846 102 K CB 0.594 32.980 32.500 -0.190 0.000 1.100 102 K HN 0.308 nan 8.250 nan 0.000 0.438 103 F N 3.038 122.916 119.950 -0.120 0.000 2.421 103 F HA 0.161 4.689 4.527 0.002 0.000 0.358 103 F C 1.635 177.398 175.800 -0.062 0.000 1.115 103 F CA -0.243 57.697 58.000 -0.099 0.000 1.160 103 F CB 1.386 40.304 39.000 -0.136 0.000 1.123 103 F HN 0.734 nan 8.300 nan 0.000 0.508 104 T N -2.025 112.599 114.554 0.118 0.000 3.051 104 T HA 0.203 4.555 4.350 0.002 0.000 0.255 104 T C 0.479 175.244 174.700 0.107 0.000 1.085 104 T CA 0.586 62.726 62.100 0.067 0.000 1.109 104 T CB -0.115 68.763 68.868 0.016 0.000 0.921 104 T HN 0.522 nan 8.240 nan 0.000 0.488 105 S N -1.236 114.551 115.700 0.144 0.000 2.611 105 S HA 0.743 5.214 4.470 0.002 0.000 0.268 105 S C -0.727 174.044 174.600 0.285 0.000 1.156 105 S CA -0.481 57.844 58.200 0.209 0.000 0.817 105 S CB 1.513 64.857 63.200 0.239 0.000 1.122 105 S HN 0.917 nan 8.310 nan 0.000 0.466 106 G N -0.161 108.874 108.800 0.392 0.000 2.703 106 G HA2 0.645 4.607 3.960 0.002 0.000 0.294 106 G HA3 0.645 4.607 3.960 0.002 0.000 0.294 106 G C -1.574 173.616 174.900 0.483 0.000 1.451 106 G CA -0.548 44.859 45.100 0.512 0.000 0.869 106 G HN 0.835 nan 8.290 nan 0.000 0.516 107 T N 0.140 114.965 114.554 0.451 0.000 2.912 107 T HA 0.517 4.868 4.350 0.002 0.000 0.299 107 T C -0.358 174.508 174.700 0.276 0.000 1.052 107 T CA -0.673 61.634 62.100 0.344 0.000 0.996 107 T CB 2.035 71.067 68.868 0.272 0.000 1.070 107 T HN 0.591 nan 8.240 nan 0.000 0.465 108 R N 2.970 123.595 120.500 0.210 0.000 2.215 108 R HA 0.419 4.760 4.340 0.002 0.000 0.337 108 R C -0.778 175.602 176.300 0.133 0.000 1.010 108 R CA -0.765 55.443 56.100 0.180 0.000 0.871 108 R CB 0.141 30.529 30.300 0.147 0.000 1.134 108 R HN 0.320 nan 8.270 nan 0.000 0.477 109 L N 4.967 126.291 121.223 0.168 0.000 2.455 109 L HA 0.079 4.420 4.340 0.002 0.000 0.272 109 L C -0.131 176.786 176.870 0.079 0.000 1.174 109 L CA 0.818 55.696 54.840 0.064 0.000 0.869 109 L CB 0.916 43.053 42.059 0.131 0.000 1.130 109 L HN 0.704 nan 8.230 nan 0.000 0.474 110 Q N 2.632 122.380 119.800 -0.087 0.000 2.377 110 Q HA 0.602 4.943 4.340 0.002 0.000 0.279 110 Q C -1.535 174.336 176.000 -0.215 0.000 1.049 110 Q CA -0.747 55.057 55.803 0.002 0.000 0.825 110 Q CB 1.592 30.351 28.738 0.035 0.000 1.401 110 Q HN 0.319 nan 8.270 nan 0.000 0.404 111 F N 0.000 119.954 119.950 0.006 0.000 2.286 111 F HA 0.000 4.528 4.527 0.002 0.000 0.279 111 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 111 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574