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 1eef_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.328 nan 4.420 nan 0.000 0.272 2 P C -0.306 177.001 177.300 0.011 0.000 1.230 2 P CA 0.033 63.142 63.100 0.015 0.000 0.788 2 P CB 0.770 32.487 31.700 0.027 0.000 0.949 3 Q N -0.507 119.296 119.800 0.005 0.000 2.281 3 Q HA 0.117 4.457 4.340 0.001 0.000 0.215 3 Q C 0.426 176.425 176.000 -0.002 0.000 0.867 3 Q CA 0.353 56.157 55.803 0.002 0.000 0.940 3 Q CB 0.688 29.426 28.738 -0.001 0.000 1.111 3 Q HN 0.725 nan 8.270 nan 0.000 0.513 4 T N -3.616 110.936 114.554 -0.003 0.000 2.864 4 T HA 0.367 4.717 4.350 0.001 0.000 0.299 4 T C 0.569 175.263 174.700 -0.011 0.000 1.166 4 T CA -0.812 61.282 62.100 -0.009 0.000 1.007 4 T CB 1.195 70.056 68.868 -0.013 0.000 1.219 4 T HN 0.069 nan 8.240 nan 0.000 0.506 5 I N 1.202 121.759 120.570 -0.022 0.000 2.361 5 I HA -0.150 4.020 4.170 0.001 0.000 0.251 5 I C 2.452 178.548 176.117 -0.035 0.000 1.133 5 I CA 2.236 63.516 61.300 -0.034 0.000 1.413 5 I CB -0.145 37.824 38.000 -0.051 0.000 1.073 5 I HN 0.995 nan 8.210 nan 0.000 0.424 6 T N -2.499 112.036 114.554 -0.031 0.000 2.857 6 T HA -0.112 4.238 4.350 0.001 0.000 0.266 6 T C 1.625 176.317 174.700 -0.014 0.000 1.048 6 T CA 1.157 63.238 62.100 -0.031 0.000 1.139 6 T CB -0.431 68.417 68.868 -0.034 0.000 0.874 6 T HN 0.467 nan 8.240 nan 0.000 0.455 7 E N 0.975 121.171 120.200 -0.007 0.000 2.077 7 E HA 0.005 4.355 4.350 0.001 0.000 0.193 7 E C 2.185 178.798 176.600 0.022 0.000 0.989 7 E CA 1.048 57.449 56.400 0.002 0.000 0.800 7 E CB -0.297 29.403 29.700 0.001 0.000 0.746 7 E HN 0.442 nan 8.360 nan 0.000 0.452 8 L N 0.527 121.771 121.223 0.035 0.000 2.056 8 L HA -0.171 4.170 4.340 0.001 0.000 0.207 8 L C 2.522 179.487 176.870 0.158 0.000 1.078 8 L CA 1.102 55.999 54.840 0.096 0.000 0.749 8 L CB -0.223 41.878 42.059 0.071 0.000 0.901 8 L HN 0.268 nan 8.230 nan 0.000 0.433 9 c N -0.100 118.534 118.600 0.057 0.000 2.425 9 c HA -0.148 4.423 4.570 0.001 0.000 0.277 9 c C 3.239 177.388 174.090 0.099 0.000 1.280 9 c CA 1.295 57.643 56.329 0.031 0.000 1.744 9 c CB -0.927 41.545 42.510 -0.063 0.000 1.989 9 c HN 0.812 nan 8.230 nan 0.000 0.491 10 S N -0.044 115.688 115.700 0.052 0.000 2.507 10 S HA -0.081 4.389 4.470 0.001 0.000 0.235 10 S C 1.307 175.916 174.600 0.014 0.000 0.988 10 S CA 1.127 59.345 58.200 0.029 0.000 0.944 10 S CB -0.707 62.494 63.200 0.001 0.000 0.762 10 S HN 0.782 nan 8.310 nan 0.000 0.526 11 E N -0.149 120.051 120.200 -0.001 0.000 2.482 11 E HA 0.088 4.439 4.350 0.001 0.000 0.196 11 E C -0.725 175.629 176.600 -0.410 0.000 1.047 11 E CA 0.312 56.578 56.400 -0.223 0.000 0.869 11 E CB 0.073 29.554 29.700 -0.365 0.000 0.836 11 E HN 0.676 nan 8.360 nan 0.000 0.520 12 Y N -0.372 119.942 120.300 0.023 0.000 2.509 12 Y HA 0.423 4.974 4.550 0.001 0.000 0.341 12 Y C 0.371 176.315 175.900 0.074 0.000 1.038 12 Y CA -1.355 56.789 58.100 0.073 0.000 1.089 12 Y CB 0.979 39.498 38.460 0.099 0.000 1.241 12 Y HN -0.236 nan 8.280 nan 0.000 0.468 13 R N 0.973 121.628 120.500 0.258 0.000 2.528 13 R HA 0.313 4.653 4.340 0.001 0.000 0.271 13 R C -0.337 176.114 176.300 0.251 0.000 1.056 13 R CA -0.425 55.788 56.100 0.188 0.000 1.117 13 R CB -0.193 30.191 30.300 0.141 0.000 1.085 13 R HN 0.813 nan 8.270 nan 0.000 0.530 14 N N -0.738 118.073 118.700 0.184 0.000 2.747 14 N HA -0.232 4.509 4.740 0.001 0.000 0.249 14 N C -1.216 174.423 175.510 0.214 0.000 1.107 14 N CA 1.271 54.447 53.050 0.210 0.000 0.707 14 N CB -1.171 37.474 38.487 0.265 0.000 1.054 14 N HN 0.818 nan 8.380 nan 0.000 0.555 15 T N -2.341 112.278 114.554 0.108 0.000 2.930 15 T HA 0.688 5.038 4.350 0.001 0.000 0.290 15 T C -0.695 173.996 174.700 -0.015 0.000 1.052 15 T CA -0.845 61.246 62.100 -0.016 0.000 1.017 15 T CB 2.827 71.597 68.868 -0.163 0.000 1.137 15 T HN 0.290 nan 8.240 nan 0.000 0.511 16 Q N 0.580 120.352 119.800 -0.046 0.000 2.522 16 Q HA 0.537 4.878 4.340 0.001 0.000 0.285 16 Q C -1.752 174.189 176.000 -0.099 0.000 0.982 16 Q CA -1.210 54.547 55.803 -0.077 0.000 0.805 16 Q CB 1.464 30.143 28.738 -0.099 0.000 1.457 16 Q HN 0.561 nan 8.270 nan 0.000 0.394 17 I N 2.315 122.799 120.570 -0.144 0.000 2.331 17 I HA 0.314 4.484 4.170 0.001 0.000 0.292 17 I C -0.960 175.045 176.117 -0.187 0.000 0.998 17 I CA -0.504 60.720 61.300 -0.126 0.000 1.267 17 I CB 0.372 38.307 38.000 -0.108 0.000 1.386 17 I HN 0.653 nan 8.210 nan 0.000 0.476 18 Y N 3.912 124.139 120.300 -0.121 0.000 2.331 18 Y HA 0.246 4.797 4.550 0.001 0.000 0.338 18 Y C 0.739 176.559 175.900 -0.132 0.000 0.976 18 Y CA -0.384 57.664 58.100 -0.087 0.000 1.137 18 Y CB 1.697 40.125 38.460 -0.052 0.000 1.172 18 Y HN 0.406 nan 8.280 nan 0.000 0.478 19 T N 5.684 120.249 114.554 0.019 0.000 2.729 19 T HA 0.221 4.571 4.350 0.001 0.000 0.296 19 T C 1.117 175.786 174.700 -0.051 0.000 0.928 19 T CA -0.216 61.864 62.100 -0.033 0.000 1.045 19 T CB 0.372 69.218 68.868 -0.037 0.000 0.902 19 T HN 0.473 nan 8.240 nan 0.000 0.500 20 I N 2.573 123.065 120.570 -0.131 0.000 2.499 20 I HA 0.104 4.274 4.170 0.001 0.000 0.243 20 I C 1.402 177.431 176.117 -0.147 0.000 1.085 20 I CA 0.459 61.608 61.300 -0.251 0.000 1.422 20 I CB -1.282 36.395 38.000 -0.538 0.000 1.165 20 I HN 0.653 nan 8.210 nan 0.000 0.440 21 N N 2.307 120.950 118.700 -0.094 0.000 2.725 21 N HA -0.223 4.518 4.740 0.001 0.000 0.251 21 N C -0.726 174.776 175.510 -0.013 0.000 1.031 21 N CA 0.876 53.903 53.050 -0.039 0.000 0.720 21 N CB -0.750 37.720 38.487 -0.028 0.000 0.930 21 N HN 0.582 nan 8.380 nan 0.000 0.543 22 D N -1.173 119.231 120.400 0.007 0.000 2.653 22 D HA 0.291 4.932 4.640 0.001 0.000 0.258 22 D C -0.956 175.457 176.300 0.189 0.000 1.252 22 D CA -0.579 53.472 54.000 0.085 0.000 0.777 22 D CB 0.789 41.650 40.800 0.101 0.000 1.339 22 D HN 0.332 nan 8.370 nan 0.000 0.422 23 K N 0.898 121.415 120.400 0.196 0.000 2.102 23 K HA 0.517 4.838 4.320 0.001 0.000 0.244 23 K C 0.165 176.967 176.600 0.336 0.000 1.021 23 K CA -0.679 55.735 56.287 0.212 0.000 0.913 23 K CB 0.835 33.388 32.500 0.089 0.000 1.062 23 K HN 0.382 nan 8.250 nan 0.000 0.485 24 I N 2.345 123.062 120.570 0.244 0.000 2.556 24 I HA -0.106 4.065 4.170 0.001 0.000 0.284 24 I C 1.280 177.482 176.117 0.141 0.000 1.114 24 I CA -0.320 61.006 61.300 0.044 0.000 1.418 24 I CB 0.708 38.774 38.000 0.111 0.000 1.394 24 I HN 0.652 nan 8.210 nan 0.000 0.552 25 L N 6.084 127.313 121.223 0.010 0.000 2.049 25 L HA 0.049 4.389 4.340 0.001 0.000 0.203 25 L C 0.976 177.931 176.870 0.142 0.000 1.074 25 L CA 1.404 56.304 54.840 0.100 0.000 0.749 25 L CB -0.056 42.033 42.059 0.050 0.000 0.907 25 L HN 0.756 nan 8.230 nan 0.000 0.439 26 S N -2.014 113.661 115.700 -0.042 0.000 2.548 26 S HA 0.468 4.939 4.470 0.001 0.000 0.286 26 S C -1.159 173.253 174.600 -0.313 0.000 1.098 26 S CA -0.603 57.499 58.200 -0.162 0.000 0.930 26 S CB 1.381 64.507 63.200 -0.123 0.000 1.070 26 S HN 0.213 nan 8.310 nan 0.000 0.480 27 Y N 1.318 121.207 120.300 -0.685 0.000 2.350 27 Y HA 0.654 5.204 4.550 0.000 0.000 0.338 27 Y C -0.887 174.807 175.900 -0.344 0.000 0.961 27 Y CA -0.191 57.575 58.100 -0.557 0.000 1.100 27 Y CB 2.064 40.033 38.460 -0.819 0.000 1.179 27 Y HN 0.835 nan 8.280 nan 0.000 0.454 28 T N 6.514 120.616 114.554 -0.754 0.000 2.861 28 T HA 0.336 4.686 4.350 0.001 0.000 0.287 28 T C -1.525 172.751 174.700 -0.707 0.000 1.003 28 T CA -0.779 60.991 62.100 -0.551 0.000 0.977 28 T CB 1.371 70.053 68.868 -0.309 0.000 0.996 28 T HN 0.705 nan 8.240 nan 0.000 0.448 29 E N 1.602 121.531 120.200 -0.451 0.000 2.275 29 E HA 0.559 4.909 4.350 0.001 0.000 0.270 29 E C -1.467 175.052 176.600 -0.135 0.000 0.882 29 E CA -0.571 55.649 56.400 -0.300 0.000 0.758 29 E CB 1.685 31.288 29.700 -0.163 0.000 1.195 29 E HN 0.528 nan 8.360 nan 0.000 0.419 30 S N 3.926 119.565 115.700 -0.101 0.000 2.521 30 S HA 0.397 4.868 4.470 0.001 0.000 0.295 30 S C 0.139 174.717 174.600 -0.037 0.000 1.098 30 S CA -0.632 57.531 58.200 -0.062 0.000 0.999 30 S CB 0.907 64.069 63.200 -0.063 0.000 1.034 30 S HN 0.653 nan 8.310 nan 0.000 0.483 31 M N 3.494 123.080 119.600 -0.024 0.000 2.405 31 M HA 0.591 5.071 4.480 0.001 0.000 0.292 31 M C 0.411 176.703 176.300 -0.014 0.000 1.111 31 M CA -0.559 54.733 55.300 -0.014 0.000 0.979 31 M CB 0.293 32.889 32.600 -0.006 0.000 1.426 31 M HN 0.473 nan 8.290 nan 0.000 0.509 32 A N 1.696 124.505 122.820 -0.019 0.000 2.462 32 A HA 0.581 4.901 4.320 0.001 0.000 0.243 32 A C 0.873 178.449 177.584 -0.014 0.000 1.076 32 A CA 0.042 52.069 52.037 -0.016 0.000 0.773 32 A CB -0.242 18.746 19.000 -0.020 0.000 1.010 32 A HN 0.612 nan 8.150 nan 0.000 0.493 33 G N 0.599 109.392 108.800 -0.011 0.000 2.202 33 G HA2 0.329 4.290 3.960 0.001 0.000 0.251 33 G HA3 0.329 4.290 3.960 0.001 0.000 0.251 33 G C 0.581 175.476 174.900 -0.009 0.000 1.219 33 G CA 0.614 45.709 45.100 -0.009 0.000 0.943 33 G HN 1.077 nan 8.290 nan 0.000 0.465 34 K N -0.244 120.152 120.400 -0.008 0.000 3.553 34 K HA -0.143 4.177 4.320 0.001 0.000 0.303 34 K C 1.164 177.759 176.600 -0.009 0.000 1.327 34 K CA 1.368 57.651 56.287 -0.007 0.000 0.983 34 K CB -0.610 31.886 32.500 -0.007 0.000 1.275 34 K HN 0.490 nan 8.250 nan 0.000 0.453 35 R N 0.646 121.138 120.500 -0.013 0.000 2.734 35 R HA 0.138 4.479 4.340 0.001 0.000 0.395 35 R C -1.049 175.237 176.300 -0.023 0.000 1.096 35 R CA -0.244 55.845 56.100 -0.018 0.000 1.071 35 R CB 0.675 30.961 30.300 -0.024 0.000 1.348 35 R HN 0.150 nan 8.270 nan 0.000 0.600 36 E N 2.397 122.587 120.200 -0.017 0.000 1.858 36 E HA 0.157 4.507 4.350 0.001 0.000 0.267 36 E C 0.660 177.247 176.600 -0.022 0.000 1.215 36 E CA 0.231 56.620 56.400 -0.019 0.000 0.952 36 E CB 0.248 29.940 29.700 -0.012 0.000 1.058 36 E HN 0.294 nan 8.360 nan 0.000 0.407 37 M N -1.092 118.486 119.600 -0.036 0.000 2.924 37 M HA 0.686 5.167 4.480 0.001 0.000 0.271 37 M C -1.378 174.872 176.300 -0.083 0.000 1.280 37 M CA -1.201 54.074 55.300 -0.041 0.000 0.813 37 M CB 1.518 34.099 32.600 -0.032 0.000 1.658 37 M HN -0.024 nan 8.290 nan 0.000 0.467 38 V N 1.350 121.208 119.914 -0.093 0.000 2.789 38 V HA 0.674 4.795 4.120 0.001 0.000 0.311 38 V C -1.022 174.974 176.094 -0.163 0.000 1.073 38 V CA -0.522 61.662 62.300 -0.193 0.000 0.921 38 V CB 2.327 34.061 31.823 -0.148 0.000 1.009 38 V HN 0.739 nan 8.190 nan 0.000 0.426 39 I N 5.351 125.771 120.570 -0.251 0.000 2.545 39 I HA 0.622 4.792 4.170 0.001 0.000 0.292 39 I C -0.621 175.369 176.117 -0.211 0.000 1.040 39 I CA -0.621 60.578 61.300 -0.168 0.000 1.068 39 I CB 1.996 39.903 38.000 -0.154 0.000 1.251 39 I HN 0.590 nan 8.210 nan 0.000 0.424 40 I N 1.996 122.494 120.570 -0.121 0.000 2.785 40 I HA 0.868 5.038 4.170 0.001 0.000 0.302 40 I C -0.429 175.546 176.117 -0.235 0.000 1.069 40 I CA -0.399 60.790 61.300 -0.185 0.000 1.045 40 I CB 2.428 40.337 38.000 -0.151 0.000 1.236 40 I HN 0.614 nan 8.210 nan 0.000 0.429 41 T N 0.470 114.805 114.554 -0.364 0.000 2.896 41 T HA 0.714 5.064 4.350 0.001 0.000 0.297 41 T C -1.040 173.372 174.700 -0.480 0.000 1.108 41 T CA -0.538 61.375 62.100 -0.312 0.000 1.004 41 T CB 1.727 70.495 68.868 -0.166 0.000 1.159 41 T HN 0.477 nan 8.240 nan 0.000 0.499 42 F N 0.333 120.299 119.950 0.026 0.000 2.575 42 F HA 0.607 5.135 4.527 0.001 0.000 0.330 42 F C 1.573 177.392 175.800 0.032 0.000 1.056 42 F CA -1.371 56.665 58.000 0.059 0.000 0.964 42 F CB 1.789 40.843 39.000 0.090 0.000 1.258 42 F HN 0.562 nan 8.300 nan 0.000 0.484 43 K N 0.151 120.698 120.400 0.245 0.000 2.218 43 K HA -0.162 4.158 4.320 0.001 0.000 0.205 43 K C 2.006 178.676 176.600 0.117 0.000 1.046 43 K CA 1.638 58.009 56.287 0.140 0.000 0.933 43 K CB -0.247 32.327 32.500 0.122 0.000 0.728 43 K HN 0.631 nan 8.250 nan 0.000 0.454 44 S N -1.019 114.771 115.700 0.150 0.000 2.442 44 S HA -0.052 4.419 4.470 0.001 0.000 0.236 44 S C 1.711 176.353 174.600 0.070 0.000 1.007 44 S CA 1.061 59.321 58.200 0.100 0.000 0.965 44 S CB -0.197 63.062 63.200 0.099 0.000 0.773 44 S HN 0.474 nan 8.310 nan 0.000 0.504 45 G N 0.134 108.978 108.800 0.073 0.000 2.238 45 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 45 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 45 G C -0.176 174.697 174.900 -0.046 0.000 0.996 45 G CA -0.001 45.106 45.100 0.012 0.000 0.632 45 G HN 0.493 nan 8.290 nan 0.000 0.503 46 E N 1.415 121.594 120.200 -0.034 0.000 2.414 46 E HA 0.433 4.784 4.350 0.001 0.000 0.263 46 E C -0.141 176.241 176.600 -0.363 0.000 1.000 46 E CA 0.750 56.996 56.400 -0.257 0.000 0.914 46 E CB 0.932 30.524 29.700 -0.180 0.000 0.948 46 E HN 0.252 nan 8.360 nan 0.000 0.444 47 T N 3.412 117.528 114.554 -0.729 0.000 2.881 47 T HA 0.595 4.945 4.350 0.001 0.000 0.290 47 T C -0.783 173.422 174.700 -0.826 0.000 1.000 47 T CA -0.511 61.254 62.100 -0.558 0.000 0.978 47 T CB 0.404 69.090 68.868 -0.304 0.000 0.997 47 T HN 0.182 nan 8.240 nan 0.000 0.443 48 F N 1.430 121.371 119.950 -0.014 0.000 2.613 48 F HA 0.625 5.152 4.527 0.000 0.000 0.314 48 F C 0.046 175.840 175.800 -0.010 0.000 1.075 48 F CA -1.117 56.885 58.000 0.004 0.000 0.945 48 F CB 2.001 41.032 39.000 0.051 0.000 1.310 48 F HN 0.491 nan 8.300 nan 0.000 0.467 49 Q N -0.100 119.835 119.800 0.225 0.000 2.433 49 Q HA 0.837 5.177 4.340 0.001 0.000 0.279 49 Q C -2.090 173.992 176.000 0.137 0.000 1.105 49 Q CA -1.131 54.743 55.803 0.118 0.000 0.815 49 Q CB 2.583 31.367 28.738 0.075 0.000 1.403 49 Q HN 0.433 nan 8.270 nan 0.000 0.435 50 V N 2.153 122.117 119.914 0.084 0.000 2.347 50 V HA 0.207 4.327 4.120 0.001 0.000 0.280 50 V C -0.234 175.901 176.094 0.068 0.000 1.021 50 V CA -0.527 61.827 62.300 0.090 0.000 0.847 50 V CB 1.068 32.924 31.823 0.054 0.000 0.990 50 V HN 0.777 nan 8.190 nan 0.000 0.444 51 E N 2.697 122.958 120.200 0.101 0.000 2.418 51 E HA 0.176 4.526 4.350 0.001 0.000 0.261 51 E C -0.334 176.298 176.600 0.053 0.000 1.070 51 E CA -0.357 56.095 56.400 0.086 0.000 0.931 51 E CB 0.986 30.766 29.700 0.133 0.000 0.954 51 E HN 0.451 nan 8.360 nan 0.000 0.439 52 V N 3.872 123.816 119.914 0.049 0.000 2.740 52 V HA 0.030 4.151 4.120 0.001 0.000 0.303 52 V C -1.999 174.137 176.094 0.069 0.000 1.054 52 V CA -1.216 61.102 62.300 0.030 0.000 1.106 52 V CB 0.330 32.167 31.823 0.023 0.000 0.957 52 V HN 0.608 nan 8.190 nan 0.000 0.486 53 P HA 0.300 nan 4.420 nan 0.000 0.265 53 P C 0.142 177.546 177.300 0.174 0.000 1.193 53 P CA 0.587 63.708 63.100 0.035 0.000 0.765 53 P CB 0.550 32.232 31.700 -0.030 0.000 0.823 54 G N 0.264 109.293 108.800 0.382 0.000 2.788 54 G HA2 0.364 4.324 3.960 0.001 0.000 0.293 54 G HA3 0.364 4.324 3.960 0.001 0.000 0.293 54 G C 0.770 175.691 174.900 0.035 0.000 1.392 54 G CA -0.253 44.917 45.100 0.117 0.000 0.810 54 G HN 0.335 nan 8.290 nan 0.000 0.508 55 S N -0.428 115.249 115.700 -0.039 0.000 2.465 55 S HA -0.200 4.270 4.470 0.001 0.000 0.241 55 S C 1.891 176.424 174.600 -0.110 0.000 1.000 55 S CA 1.917 60.085 58.200 -0.053 0.000 0.964 55 S CB -0.192 62.978 63.200 -0.050 0.000 0.763 55 S HN 0.728 nan 8.310 nan 0.000 0.512 56 Q N 1.327 120.982 119.800 -0.242 0.000 2.378 56 Q HA -0.000 4.340 4.340 0.001 0.000 0.205 56 Q C -0.349 175.456 176.000 -0.325 0.000 0.954 56 Q CA 0.744 56.351 55.803 -0.326 0.000 0.901 56 Q CB -0.703 27.759 28.738 -0.461 0.000 0.981 56 Q HN 0.766 nan 8.270 nan 0.000 0.483 57 H N 1.505 120.533 119.070 -0.072 0.000 2.487 57 H HA 0.437 4.993 4.556 0.001 0.000 0.333 57 H C 0.344 175.661 175.328 -0.018 0.000 1.114 57 H CA -0.710 55.309 56.048 -0.048 0.000 1.310 57 H CB 1.194 30.931 29.762 -0.043 0.000 1.462 57 H HN 0.245 nan 8.280 nan 0.000 0.516 58 I N -1.014 119.633 120.570 0.129 0.000 2.797 58 I HA 0.194 4.364 4.170 0.001 0.000 0.310 58 I C 0.461 176.622 176.117 0.073 0.000 0.990 58 I CA -0.793 60.555 61.300 0.080 0.000 1.228 58 I CB 1.106 39.147 38.000 0.068 0.000 1.406 58 I HN 0.478 nan 8.210 nan 0.000 0.534 59 D N 1.884 122.314 120.400 0.049 0.000 2.149 59 D HA -0.210 4.430 4.640 0.001 0.000 0.194 59 D C 2.326 178.646 176.300 0.033 0.000 1.001 59 D CA 2.214 56.235 54.000 0.036 0.000 0.849 59 D CB -0.165 40.651 40.800 0.027 0.000 0.939 59 D HN 0.810 nan 8.370 nan 0.000 0.449 60 S N 0.224 115.949 115.700 0.041 0.000 2.399 60 S HA -0.195 4.276 4.470 0.001 0.000 0.231 60 S C 1.826 176.449 174.600 0.039 0.000 1.022 60 S CA 0.872 59.096 58.200 0.040 0.000 0.983 60 S CB -0.391 62.838 63.200 0.049 0.000 0.803 60 S HN 0.334 nan 8.310 nan 0.000 0.480 61 Q N 0.573 120.402 119.800 0.048 0.000 2.311 61 Q HA 0.080 4.421 4.340 0.001 0.000 0.203 61 Q C 1.925 177.904 176.000 -0.035 0.000 0.954 61 Q CA 0.532 56.354 55.803 0.031 0.000 0.885 61 Q CB -0.010 28.774 28.738 0.077 0.000 0.963 61 Q HN 0.457 nan 8.270 nan 0.000 0.471 62 K N 1.256 121.638 120.400 -0.031 0.000 2.009 62 K HA -0.166 4.154 4.320 0.001 0.000 0.210 62 K C 1.823 178.399 176.600 -0.040 0.000 1.049 62 K CA 1.234 57.488 56.287 -0.055 0.000 0.929 62 K CB -0.249 32.238 32.500 -0.023 0.000 0.714 62 K HN 0.122 nan 8.250 nan 0.000 0.440 63 K N 0.503 120.894 120.400 -0.014 0.000 2.057 63 K HA -0.077 4.243 4.320 0.001 0.000 0.207 63 K C 2.171 178.767 176.600 -0.007 0.000 1.049 63 K CA 1.202 57.485 56.287 -0.006 0.000 0.931 63 K CB -0.116 32.387 32.500 0.004 0.000 0.714 63 K HN 0.170 nan 8.250 nan 0.000 0.440 64 A N 1.080 123.898 122.820 -0.004 0.000 1.933 64 A HA -0.143 4.177 4.320 0.001 0.000 0.218 64 A C 2.016 179.596 177.584 -0.007 0.000 1.175 64 A CA 1.228 53.267 52.037 0.003 0.000 0.628 64 A CB -0.507 18.504 19.000 0.019 0.000 0.814 64 A HN 0.233 nan 8.150 nan 0.000 0.444 65 I N -0.214 120.333 120.570 -0.040 0.000 2.179 65 I HA -0.232 3.938 4.170 0.001 0.000 0.242 65 I C 2.364 178.467 176.117 -0.023 0.000 1.088 65 I CA 1.331 62.598 61.300 -0.056 0.000 1.357 65 I CB -0.326 37.584 38.000 -0.148 0.000 1.051 65 I HN 0.284 nan 8.210 nan 0.000 0.409 66 E N 0.449 120.637 120.200 -0.021 0.000 2.153 66 E HA -0.231 4.120 4.350 0.001 0.000 0.194 66 E C 2.121 178.728 176.600 0.011 0.000 0.988 66 E CA 0.913 57.312 56.400 -0.003 0.000 0.811 66 E CB -0.396 29.302 29.700 -0.004 0.000 0.746 66 E HN 0.464 nan 8.360 nan 0.000 0.466 67 R N 0.176 120.682 120.500 0.009 0.000 2.075 67 R HA -0.092 4.249 4.340 0.001 0.000 0.232 67 R C 2.302 178.617 176.300 0.025 0.000 1.126 67 R CA 1.358 57.468 56.100 0.016 0.000 0.963 67 R CB -0.167 30.141 30.300 0.013 0.000 0.858 67 R HN 0.052 nan 8.270 nan 0.000 0.435 68 M N 1.353 120.968 119.600 0.025 0.000 2.108 68 M HA -0.149 4.332 4.480 0.001 0.000 0.261 68 M C 1.656 177.991 176.300 0.058 0.000 1.066 68 M CA 1.850 57.172 55.300 0.037 0.000 1.107 68 M CB -0.050 32.573 32.600 0.037 0.000 1.356 68 M HN 0.014 nan 8.290 nan 0.000 0.406 69 K N -0.270 120.166 120.400 0.059 0.000 2.057 69 K HA -0.153 4.167 4.320 0.001 0.000 0.207 69 K C 1.644 178.307 176.600 0.104 0.000 1.049 69 K CA 1.522 57.865 56.287 0.093 0.000 0.931 69 K CB -0.344 32.200 32.500 0.073 0.000 0.714 69 K HN 0.373 nan 8.250 nan 0.000 0.440 70 D N 0.144 120.581 120.400 0.062 0.000 2.123 70 D HA -0.127 4.514 4.640 0.001 0.000 0.196 70 D C 1.870 178.192 176.300 0.036 0.000 0.992 70 D CA 1.356 55.381 54.000 0.042 0.000 0.833 70 D CB -0.455 40.360 40.800 0.025 0.000 0.954 70 D HN 0.123 nan 8.370 nan 0.000 0.455 71 T N 1.190 115.769 114.554 0.042 0.000 2.708 71 T HA -0.082 4.269 4.350 0.001 0.000 0.266 71 T C 2.226 176.961 174.700 0.058 0.000 1.037 71 T CA 0.633 62.757 62.100 0.040 0.000 1.146 71 T CB -0.323 68.567 68.868 0.038 0.000 0.865 71 T HN 0.120 nan 8.240 nan 0.000 0.435 72 L N 0.507 121.788 121.223 0.097 0.000 2.046 72 L HA -0.094 4.247 4.340 0.001 0.000 0.208 72 L C 2.844 179.774 176.870 0.100 0.000 1.077 72 L CA 1.382 56.309 54.840 0.146 0.000 0.747 72 L CB -0.541 41.646 42.059 0.214 0.000 0.896 72 L HN 0.183 nan 8.230 nan 0.000 0.432 73 R N 0.513 121.014 120.500 0.001 0.000 2.070 73 R HA -0.214 4.127 4.340 0.001 0.000 0.233 73 R C 2.328 178.532 176.300 -0.160 0.000 1.137 73 R CA 1.850 57.749 56.100 -0.335 0.000 0.945 73 R CB -0.303 29.818 30.300 -0.298 0.000 0.845 73 R HN 0.208 nan 8.270 nan 0.000 0.430 74 I N 0.902 121.433 120.570 -0.066 0.000 2.394 74 I HA -0.165 4.005 4.170 0.001 0.000 0.251 74 I C 1.624 177.725 176.117 -0.026 0.000 1.136 74 I CA 1.663 62.936 61.300 -0.045 0.000 1.425 74 I CB -0.185 37.799 38.000 -0.027 0.000 1.079 74 I HN 0.178 nan 8.210 nan 0.000 0.425 75 T N -0.358 114.201 114.554 0.009 0.000 2.746 75 T HA -0.226 4.125 4.350 0.001 0.000 0.267 75 T C 1.703 176.416 174.700 0.022 0.000 1.039 75 T CA 1.916 64.033 62.100 0.029 0.000 1.142 75 T CB -0.538 68.373 68.868 0.072 0.000 0.866 75 T HN 0.489 nan 8.240 nan 0.000 0.444 76 Y N 1.861 122.124 120.300 -0.062 0.000 2.133 76 Y HA -0.034 4.515 4.550 -0.001 0.000 0.287 76 Y C 1.978 177.830 175.900 -0.081 0.000 1.134 76 Y CA 1.102 59.160 58.100 -0.070 0.000 1.133 76 Y CB -0.600 37.786 38.460 -0.124 0.000 0.987 76 Y HN 0.098 nan 8.280 nan 0.000 0.502 77 L N -0.222 120.888 121.223 -0.188 0.000 2.127 77 L HA -0.200 4.141 4.340 0.001 0.000 0.211 77 L C 2.230 178.967 176.870 -0.222 0.000 1.089 77 L CA 1.950 56.655 54.840 -0.225 0.000 0.757 77 L CB -0.935 41.073 42.059 -0.086 0.000 0.899 77 L HN 0.417 nan 8.230 nan 0.000 0.434 78 T N -4.410 110.049 114.554 -0.158 0.000 3.107 78 T HA 0.078 4.428 4.350 0.001 0.000 0.249 78 T C 0.616 175.242 174.700 -0.124 0.000 1.096 78 T CA -0.211 61.819 62.100 -0.116 0.000 1.012 78 T CB -0.103 68.726 68.868 -0.066 0.000 0.977 78 T HN 0.356 nan 8.240 nan 0.000 0.527 79 E N 0.888 120.976 120.200 -0.187 0.000 2.360 79 E HA -0.145 4.205 4.350 0.001 0.000 0.238 79 E C -0.755 175.813 176.600 -0.054 0.000 1.186 79 E CA 0.366 56.680 56.400 -0.144 0.000 0.719 79 E CB -2.066 27.554 29.700 -0.134 0.000 1.236 79 E HN 0.517 nan 8.360 nan 0.000 0.386 80 T N 1.014 115.550 114.554 -0.030 0.000 2.884 80 T HA 0.148 4.499 4.350 0.001 0.000 0.298 80 T C 0.457 175.183 174.700 0.042 0.000 0.998 80 T CA -0.276 61.827 62.100 0.004 0.000 1.124 80 T CB 0.861 69.734 68.868 0.007 0.000 0.931 80 T HN 0.064 nan 8.240 nan 0.000 0.531 81 K N 3.034 123.458 120.400 0.039 0.000 2.379 81 K HA 0.264 4.584 4.320 0.001 0.000 0.284 81 K C -0.062 176.574 176.600 0.061 0.000 1.044 81 K CA -0.086 56.236 56.287 0.057 0.000 0.974 81 K CB 0.509 33.029 32.500 0.033 0.000 0.962 81 K HN 0.520 nan 8.250 nan 0.000 0.474 82 I N 2.775 123.401 120.570 0.093 0.000 2.396 82 I HA -0.053 4.117 4.170 0.001 0.000 0.292 82 I C 1.236 177.353 176.117 0.001 0.000 0.999 82 I CA -0.084 61.258 61.300 0.069 0.000 1.310 82 I CB 1.232 39.320 38.000 0.146 0.000 1.404 82 I HN 0.756 nan 8.210 nan 0.000 0.496 83 D N 5.448 125.839 120.400 -0.014 0.000 2.191 83 D HA 0.079 4.719 4.640 0.001 0.000 0.221 83 D C 0.260 176.524 176.300 -0.061 0.000 1.006 83 D CA 1.404 55.384 54.000 -0.033 0.000 0.910 83 D CB 0.510 41.295 40.800 -0.025 0.000 1.031 83 D HN 0.394 nan 8.370 nan 0.000 0.447 84 K N -0.544 119.818 120.400 -0.063 0.000 2.395 84 K HA 0.615 4.935 4.320 0.001 0.000 0.247 84 K C -0.942 175.593 176.600 -0.109 0.000 0.973 84 K CA -0.706 55.531 56.287 -0.084 0.000 0.828 84 K CB 2.724 35.183 32.500 -0.070 0.000 1.272 84 K HN 0.023 nan 8.250 nan 0.000 0.439 85 L N 1.249 122.384 121.223 -0.147 0.000 2.385 85 L HA 0.435 4.775 4.340 0.001 0.000 0.273 85 L C -0.980 175.776 176.870 -0.190 0.000 0.990 85 L CA -1.005 53.705 54.840 -0.217 0.000 0.821 85 L CB 1.964 43.765 42.059 -0.430 0.000 1.279 85 L HN 0.697 nan 8.230 nan 0.000 0.412 86 c N 5.447 123.919 118.600 -0.213 0.000 2.273 86 c HA 0.786 5.356 4.570 0.001 0.000 0.328 86 c C 0.066 173.962 174.090 -0.323 0.000 1.275 86 c CA -0.403 55.784 56.329 -0.236 0.000 1.704 86 c CB 0.029 42.381 42.510 -0.264 0.000 2.326 86 c HN 0.605 nan 8.230 nan 0.000 0.517 87 V N 4.498 124.265 119.914 -0.244 0.000 2.962 87 V HA 0.692 4.812 4.120 0.001 0.000 0.313 87 V C -0.842 175.172 176.094 -0.133 0.000 1.099 87 V CA -0.882 61.306 62.300 -0.185 0.000 0.971 87 V CB 1.673 33.507 31.823 0.018 0.000 1.028 87 V HN 0.913 nan 8.190 nan 0.000 0.430 88 W N 3.432 124.775 121.300 0.072 0.000 2.311 88 W HA 0.335 4.995 4.660 -0.000 0.000 0.310 88 W C 0.544 177.132 176.519 0.114 0.000 1.274 88 W CA -0.006 57.384 57.345 0.075 0.000 1.215 88 W CB 1.313 30.803 29.460 0.050 0.000 1.227 88 W HN 1.032 nan 8.180 nan 0.000 0.523 89 N N 1.034 119.922 118.700 0.314 0.000 2.270 89 N HA -0.137 4.603 4.740 0.001 0.000 0.198 89 N C 0.304 175.929 175.510 0.192 0.000 1.117 89 N CA 0.062 53.259 53.050 0.246 0.000 0.845 89 N CB -0.393 38.221 38.487 0.211 0.000 0.980 89 N HN 0.237 nan 8.380 nan 0.000 0.486 90 N N 0.407 119.225 118.700 0.197 0.000 2.327 90 N HA 0.073 4.813 4.740 0.001 0.000 0.231 90 N C -0.673 174.890 175.510 0.088 0.000 1.130 90 N CA -0.056 53.065 53.050 0.120 0.000 0.845 90 N CB 0.290 38.834 38.487 0.095 0.000 1.073 90 N HN -0.022 nan 8.380 nan 0.000 0.496 91 K N -0.185 120.285 120.400 0.117 0.000 2.502 91 K HA 0.403 4.723 4.320 0.001 0.000 0.257 91 K C -1.096 175.557 176.600 0.088 0.000 0.938 91 K CA -0.351 55.988 56.287 0.087 0.000 0.819 91 K CB 2.050 34.611 32.500 0.100 0.000 1.333 91 K HN -0.058 nan 8.250 nan 0.000 0.434 92 T N 3.391 117.976 114.554 0.052 0.000 2.815 92 T HA 0.444 4.794 4.350 0.001 0.000 0.289 92 T C -2.306 172.405 174.700 0.018 0.000 1.000 92 T CA -1.310 60.809 62.100 0.032 0.000 0.958 92 T CB 1.494 70.371 68.868 0.014 0.000 0.944 92 T HN 0.228 nan 8.240 nan 0.000 0.442 93 P HA 0.306 nan 4.420 nan 0.000 0.274 93 P C -0.070 177.285 177.300 0.091 0.000 1.256 93 P CA -0.834 62.268 63.100 0.003 0.000 0.795 93 P CB 0.482 32.157 31.700 -0.043 0.000 1.038 94 N N -0.328 118.451 118.700 0.133 0.000 2.407 94 N HA 0.080 4.820 4.740 0.001 0.000 0.250 94 N C 0.002 175.724 175.510 0.354 0.000 1.236 94 N CA 0.399 53.621 53.050 0.286 0.000 0.879 94 N CB -0.124 38.606 38.487 0.405 0.000 1.088 94 N HN 0.239 nan 8.380 nan 0.000 0.450 95 S N 1.700 117.614 115.700 0.358 0.000 2.480 95 S HA 0.440 4.910 4.470 0.001 0.000 0.286 95 S C 0.086 174.902 174.600 0.359 0.000 1.180 95 S CA -0.862 57.569 58.200 0.385 0.000 1.075 95 S CB 0.134 63.593 63.200 0.432 0.000 0.996 95 S HN 0.355 nan 8.310 nan 0.000 0.487 96 I N 4.826 125.538 120.570 0.237 0.000 2.517 96 I HA 0.170 4.340 4.170 0.001 0.000 0.285 96 I C 1.179 177.309 176.117 0.022 0.000 1.106 96 I CA -0.244 61.087 61.300 0.052 0.000 1.402 96 I CB 0.901 38.922 38.000 0.035 0.000 1.399 96 I HN 0.851 nan 8.210 nan 0.000 0.535 97 A N 5.528 128.125 122.820 -0.371 0.000 2.035 97 A HA 0.688 5.008 4.320 0.001 0.000 0.208 97 A C 0.874 178.261 177.584 -0.329 0.000 1.206 97 A CA 0.737 52.374 52.037 -0.666 0.000 0.773 97 A CB 0.293 18.357 19.000 -1.560 0.000 0.878 97 A HN 0.758 nan 8.150 nan 0.000 0.469 98 A N -1.200 121.459 122.820 -0.269 0.000 2.610 98 A HA 0.706 5.026 4.320 0.001 0.000 0.291 98 A C -1.332 176.175 177.584 -0.129 0.000 1.086 98 A CA -0.233 51.706 52.037 -0.163 0.000 0.677 98 A CB 0.693 19.596 19.000 -0.162 0.000 1.278 98 A HN 0.691 nan 8.150 nan 0.000 0.414 99 I N 0.594 121.117 120.570 -0.078 0.000 2.802 99 I HA 0.680 4.850 4.170 0.001 0.000 0.298 99 I C -0.618 175.477 176.117 -0.037 0.000 1.176 99 I CA -0.304 60.962 61.300 -0.056 0.000 1.025 99 I CB 2.352 40.341 38.000 -0.019 0.000 1.243 99 I HN 0.989 nan 8.210 nan 0.000 0.424 100 S N 6.281 121.961 115.700 -0.033 0.000 2.548 100 S HA 0.824 5.294 4.470 0.001 0.000 0.286 100 S C -0.968 173.627 174.600 -0.008 0.000 1.098 100 S CA -0.838 57.349 58.200 -0.021 0.000 0.930 100 S CB 2.101 65.283 63.200 -0.029 0.000 1.070 100 S HN 0.567 nan 8.310 nan 0.000 0.480 101 M N 2.174 121.774 119.600 -0.001 0.000 2.327 101 M HA 0.592 5.073 4.480 0.001 0.000 0.298 101 M C -0.811 175.490 176.300 0.002 0.000 1.065 101 M CA -0.179 55.126 55.300 0.008 0.000 0.916 101 M CB 2.474 35.084 32.600 0.017 0.000 1.630 101 M HN 0.872 nan 8.290 nan 0.000 0.442 102 K N 2.682 123.084 120.400 0.002 0.000 2.543 102 K HA 0.615 4.935 4.320 0.001 0.000 0.255 102 K C -1.314 175.287 176.600 0.001 0.000 0.934 102 K CA -0.524 55.762 56.287 -0.001 0.000 0.810 102 K CB 1.179 33.675 32.500 -0.006 0.000 1.315 102 K HN 0.853 nan 8.250 nan 0.000 0.433 103 N N 0.000 118.700 118.700 0.001 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.051 53.050 0.001 0.000 0.885 103 N CB 0.000 38.488 38.487 0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667