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 2hql_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLNRVFLEGE IESSCWSVKK TGFLVTIKQM RFFGERLFTD YYVIYANGQL DATA SEQUENCE AYELEKHTKK YKTISIEGIL RTYLERKSEI WKTTIEIVKI FNPKNEIV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 3.266 124.490 121.223 0.001 0.000 2.360 2 L HA 0.541 4.846 4.340 -0.058 0.000 0.276 2 L C -0.877 175.992 176.870 -0.003 0.000 1.121 2 L CA 0.773 55.615 54.840 0.003 0.000 0.845 2 L CB 0.232 42.296 42.059 0.008 0.000 1.143 2 L HN 0.696 nan 8.230 nan 0.000 0.452 3 N N 4.486 123.181 118.700 -0.009 0.000 2.976 3 N HA 0.294 4.999 4.740 -0.058 0.000 0.249 3 N C -1.788 173.691 175.510 -0.051 0.000 1.258 3 N CA -0.495 52.540 53.050 -0.025 0.000 0.864 3 N CB 0.749 39.221 38.487 -0.026 0.000 1.551 3 N HN 0.452 nan 8.380 nan 0.000 0.607 4 R N 1.957 122.421 120.500 -0.059 0.000 2.564 4 R HA 0.580 4.885 4.340 -0.058 0.000 0.284 4 R C -1.454 174.736 176.300 -0.183 0.000 1.031 4 R CA -0.565 55.451 56.100 -0.141 0.000 0.904 4 R CB 1.885 32.166 30.300 -0.033 0.000 1.199 4 R HN 0.225 nan 8.270 nan 0.000 0.443 5 V N 4.278 123.971 119.914 -0.369 0.000 2.656 5 V HA 0.586 4.671 4.120 -0.058 0.000 0.307 5 V C -1.051 174.712 176.094 -0.551 0.000 1.051 5 V CA -0.706 61.418 62.300 -0.293 0.000 0.893 5 V CB 2.218 33.921 31.823 -0.200 0.000 0.999 5 V HN 0.533 nan 8.190 nan 0.000 0.426 6 F N 5.195 125.129 119.950 -0.027 0.000 2.496 6 F HA 0.722 5.214 4.527 -0.058 0.000 0.341 6 F C -0.459 175.312 175.800 -0.048 0.000 1.134 6 F CA -0.486 57.517 58.000 0.006 0.000 0.968 6 F CB 1.699 40.699 39.000 0.001 0.000 1.205 6 F HN 0.256 nan 8.300 nan 0.000 0.436 7 L N 3.555 124.805 121.223 0.045 0.000 2.401 7 L HA 0.623 4.928 4.340 -0.058 0.000 0.266 7 L C -1.056 175.810 176.870 -0.007 0.000 0.991 7 L CA -0.443 54.364 54.840 -0.055 0.000 0.818 7 L CB 1.948 43.885 42.059 -0.205 0.000 1.321 7 L HN 0.527 nan 8.230 nan 0.000 0.413 8 E N 2.529 122.717 120.200 -0.020 0.000 2.275 8 E HA 0.729 5.044 4.350 -0.058 0.000 0.270 8 E C -1.369 175.244 176.600 0.021 0.000 0.882 8 E CA -0.443 55.966 56.400 0.014 0.000 0.758 8 E CB 2.149 31.863 29.700 0.023 0.000 1.195 8 E HN 0.835 nan 8.360 nan 0.000 0.419 9 G N 2.407 111.235 108.800 0.048 0.000 2.645 9 G HA2 0.271 4.196 3.960 -0.058 0.000 0.292 9 G HA3 0.271 4.196 3.960 -0.058 0.000 0.292 9 G C -1.398 173.552 174.900 0.083 0.000 1.415 9 G CA -0.696 44.450 45.100 0.077 0.000 0.785 9 G HN 0.455 nan 8.290 nan 0.000 0.483 10 E N -0.145 120.101 120.200 0.078 0.000 2.227 10 E HA 0.431 4.745 4.350 -0.058 0.000 0.282 10 E C -0.086 176.572 176.600 0.096 0.000 1.015 10 E CA -0.636 55.814 56.400 0.084 0.000 0.823 10 E CB 0.908 30.645 29.700 0.062 0.000 1.081 10 E HN 0.323 nan 8.360 nan 0.000 0.396 11 I N 4.966 125.605 120.570 0.115 0.000 2.517 11 I HA -0.026 4.109 4.170 -0.058 0.000 0.285 11 I C 1.132 177.313 176.117 0.107 0.000 1.106 11 I CA -0.058 61.312 61.300 0.117 0.000 1.402 11 I CB 0.670 38.755 38.000 0.141 0.000 1.399 11 I HN 0.639 nan 8.210 nan 0.000 0.535 12 E N 3.861 124.129 120.200 0.113 0.000 2.201 12 E HA 0.077 4.392 4.350 -0.058 0.000 0.193 12 E C 0.313 176.962 176.600 0.082 0.000 0.957 12 E CA 0.571 57.044 56.400 0.123 0.000 0.858 12 E CB 0.524 30.346 29.700 0.204 0.000 0.816 12 E HN 0.799 nan 8.360 nan 0.000 0.475 13 S N -0.828 114.907 115.700 0.057 0.000 2.643 13 S HA 0.559 4.994 4.470 -0.058 0.000 0.266 13 S C -0.892 173.685 174.600 -0.039 0.000 1.130 13 S CA -0.518 57.694 58.200 0.021 0.000 0.817 13 S CB 1.741 64.946 63.200 0.008 0.000 1.107 13 S HN 0.109 nan 8.310 nan 0.000 0.471 14 S N -0.931 114.716 115.700 -0.088 0.000 2.580 14 S HA 0.816 5.251 4.470 -0.058 0.000 0.281 14 S C -0.498 173.917 174.600 -0.310 0.000 1.129 14 S CA -0.410 57.601 58.200 -0.316 0.000 0.862 14 S CB 0.428 63.401 63.200 -0.379 0.000 1.090 14 S HN 2.518 nan 8.310 nan 0.000 0.451 15 C N -0.759 118.197 119.300 -0.573 0.000 3.314 15 C HA 0.920 5.345 4.460 -0.058 0.000 0.344 15 C C -1.401 173.440 174.990 -0.249 0.000 1.461 15 C CA -0.979 57.938 59.018 -0.168 0.000 1.249 15 C CB -0.573 27.163 27.740 -0.006 0.000 1.632 15 C HN 0.993 nan 8.230 nan 0.000 0.452 16 W N 1.423 122.820 121.300 0.162 0.000 2.390 16 W HA 0.630 5.255 4.660 -0.058 0.000 0.362 16 W C 0.785 177.322 176.519 0.030 0.000 1.206 16 W CA 0.140 57.594 57.345 0.182 0.000 1.355 16 W CB 0.994 30.562 29.460 0.181 0.000 1.278 16 W HN 0.891 nan 8.180 nan 0.000 0.653 17 S N -0.072 115.809 115.700 0.301 0.000 2.632 17 S HA 0.028 4.463 4.470 -0.058 0.000 0.254 17 S C 1.073 175.748 174.600 0.125 0.000 1.291 17 S CA -0.703 57.568 58.200 0.119 0.000 0.974 17 S CB 0.253 63.493 63.200 0.068 0.000 1.016 17 S HN 0.344 nan 8.310 nan 0.000 0.579 18 V N 1.595 121.540 119.914 0.053 0.000 2.255 18 V HA -0.127 3.958 4.120 -0.058 0.000 0.243 18 V C 1.999 178.116 176.094 0.037 0.000 1.038 18 V CA 1.599 63.922 62.300 0.038 0.000 1.008 18 V CB -0.748 31.080 31.823 0.009 0.000 0.645 18 V HN 0.702 nan 8.190 nan 0.000 0.449 19 K N 0.248 120.666 120.400 0.030 0.000 2.555 19 K HA -0.046 4.239 4.320 -0.058 0.000 0.193 19 K C 0.978 177.597 176.600 0.032 0.000 1.032 19 K CA 0.346 56.645 56.287 0.020 0.000 1.004 19 K CB -0.141 32.368 32.500 0.015 0.000 0.804 19 K HN 0.386 nan 8.250 nan 0.000 0.496 20 K N 0.557 121.012 120.400 0.092 0.000 3.129 20 K HA -0.219 4.066 4.320 -0.058 0.000 0.273 20 K C 0.177 176.911 176.600 0.223 0.000 1.123 20 K CA 1.016 57.392 56.287 0.149 0.000 0.800 20 K CB -1.666 30.731 32.500 -0.172 0.000 1.238 20 K HN 0.224 nan 8.250 nan 0.000 0.492 21 T N -1.512 113.159 114.554 0.194 0.000 2.812 21 T HA 0.053 4.368 4.350 -0.058 0.000 0.264 21 T C 1.101 175.951 174.700 0.250 0.000 1.042 21 T CA 1.031 63.231 62.100 0.167 0.000 1.140 21 T CB 0.150 69.062 68.868 0.073 0.000 0.870 21 T HN 0.519 nan 8.240 nan 0.000 0.445 22 G N -0.111 108.833 108.800 0.239 0.000 2.605 22 G HA2 0.574 4.499 3.960 -0.058 0.000 0.296 22 G HA3 0.574 4.499 3.960 -0.058 0.000 0.296 22 G C -1.935 172.986 174.900 0.035 0.000 1.304 22 G CA -0.772 44.412 45.100 0.140 0.000 0.941 22 G HN 0.139 nan 8.290 nan 0.000 0.475 23 F N 1.184 120.854 119.950 -0.465 0.000 2.361 23 F HA 0.639 5.131 4.527 -0.058 0.000 0.364 23 F C -0.794 174.802 175.800 -0.340 0.000 1.117 23 F CA -1.409 56.126 58.000 -0.774 0.000 1.071 23 F CB 1.345 39.592 39.000 -1.255 0.000 1.188 23 F HN 0.108 nan 8.300 nan 0.000 0.464 24 L N 6.316 127.160 121.223 -0.632 0.000 2.289 24 L HA 0.609 4.914 4.340 -0.058 0.000 0.285 24 L C -0.628 175.888 176.870 -0.590 0.000 1.049 24 L CA -0.613 53.983 54.840 -0.407 0.000 0.804 24 L CB 1.527 43.441 42.059 -0.242 0.000 1.195 24 L HN 0.312 nan 8.230 nan 0.000 0.428 25 V N 1.573 121.294 119.914 -0.321 0.000 2.588 25 V HA 0.502 4.587 4.120 -0.058 0.000 0.304 25 V C -0.164 175.890 176.094 -0.067 0.000 1.042 25 V CA -0.646 61.506 62.300 -0.247 0.000 0.877 25 V CB 2.207 33.927 31.823 -0.171 0.000 0.996 25 V HN 0.757 nan 8.190 nan 0.000 0.425 26 T N 5.986 120.525 114.554 -0.026 0.000 2.744 26 T HA 0.662 4.977 4.350 -0.058 0.000 0.291 26 T C -0.456 174.314 174.700 0.116 0.000 0.957 26 T CA -0.059 62.083 62.100 0.069 0.000 1.002 26 T CB 0.890 69.801 68.868 0.070 0.000 0.919 26 T HN 0.300 nan 8.240 nan 0.000 0.468 27 I N 2.974 123.641 120.570 0.161 0.000 2.603 27 I HA 0.489 4.624 4.170 -0.058 0.000 0.300 27 I C -0.043 176.166 176.117 0.153 0.000 1.017 27 I CA -0.743 60.652 61.300 0.158 0.000 1.098 27 I CB 1.919 40.008 38.000 0.148 0.000 1.279 27 I HN 0.400 nan 8.210 nan 0.000 0.437 28 K N 4.763 125.192 120.400 0.049 0.000 2.324 28 K HA 0.551 4.836 4.320 -0.058 0.000 0.253 28 K C -1.306 175.259 176.600 -0.058 0.000 0.932 28 K CA -0.616 55.565 56.287 -0.177 0.000 0.799 28 K CB 1.286 33.557 32.500 -0.380 0.000 1.154 28 K HN 0.557 nan 8.250 nan 0.000 0.425 29 Q N 3.857 123.620 119.800 -0.061 0.000 2.325 29 Q HA 0.333 4.638 4.340 -0.058 0.000 0.270 29 Q C -1.247 174.746 176.000 -0.012 0.000 1.020 29 Q CA -0.531 55.310 55.803 0.063 0.000 0.785 29 Q CB 2.284 31.182 28.738 0.267 0.000 1.259 29 Q HN 0.563 nan 8.270 nan 0.000 0.452 30 M N 3.438 123.041 119.600 0.005 0.000 2.259 30 M HA 0.560 5.005 4.480 -0.058 0.000 0.304 30 M C -1.570 174.760 176.300 0.049 0.000 1.019 30 M CA -0.307 54.996 55.300 0.004 0.000 0.922 30 M CB 1.661 34.236 32.600 -0.043 0.000 1.600 30 M HN 0.638 nan 8.290 nan 0.000 0.433 31 R N 3.311 123.868 120.500 0.096 0.000 2.692 31 R HA 0.467 4.772 4.340 -0.058 0.000 0.269 31 R C -2.074 174.251 176.300 0.042 0.000 1.030 31 R CA -0.593 55.538 56.100 0.052 0.000 0.882 31 R CB 1.634 31.919 30.300 -0.025 0.000 1.250 31 R HN 0.662 nan 8.270 nan 0.000 0.465 32 F N 2.235 122.184 119.950 -0.001 0.000 2.396 32 F HA 0.339 4.832 4.527 -0.058 0.000 0.343 32 F C 0.508 176.261 175.800 -0.079 0.000 1.104 32 F CA 0.295 58.335 58.000 0.066 0.000 1.161 32 F CB 0.864 39.872 39.000 0.013 0.000 1.146 32 F HN 0.489 nan 8.300 nan 0.000 0.522 33 F N 0.497 120.674 119.950 0.379 0.000 2.539 33 F HA 0.303 4.796 4.527 -0.057 0.000 0.277 33 F C 1.752 177.694 175.800 0.238 0.000 0.925 33 F CA 0.815 58.976 58.000 0.268 0.000 1.193 33 F CB -0.590 38.534 39.000 0.207 0.000 1.128 33 F HN 0.510 nan 8.300 nan 0.000 0.740 34 G N -0.012 109.076 108.800 0.479 0.000 3.157 34 G HA2 0.123 4.048 3.960 -0.058 0.000 0.206 34 G HA3 0.123 4.048 3.960 -0.058 0.000 0.206 34 G C 0.699 175.771 174.900 0.286 0.000 1.903 34 G CA 0.315 45.597 45.100 0.302 0.000 0.771 34 G HN 0.295 nan 8.290 nan 0.000 0.750 35 E N -0.167 120.184 120.200 0.251 0.000 2.442 35 E HA 0.205 4.520 4.350 -0.058 0.000 0.195 35 E C 0.677 177.490 176.600 0.356 0.000 1.030 35 E CA 0.122 56.655 56.400 0.220 0.000 0.869 35 E CB 0.203 29.985 29.700 0.137 0.000 0.857 35 E HN 0.166 nan 8.360 nan 0.000 0.505 36 R N 0.599 121.306 120.500 0.344 0.000 2.803 36 R HA 0.467 4.772 4.340 -0.058 0.000 0.276 36 R C -1.103 175.122 176.300 -0.123 0.000 0.978 36 R CA -1.200 54.981 56.100 0.136 0.000 0.939 36 R CB 1.820 32.055 30.300 -0.109 0.000 1.179 36 R HN 0.029 nan 8.270 nan 0.000 0.472 37 L N 1.673 122.476 121.223 -0.700 0.000 2.326 37 L HA 0.431 4.736 4.340 -0.058 0.000 0.278 37 L C -1.347 175.220 176.870 -0.505 0.000 1.092 37 L CA 0.298 54.641 54.840 -0.828 0.000 0.810 37 L CB 0.381 41.790 42.059 -1.083 0.000 1.153 37 L HN 0.399 nan 8.230 nan 0.000 0.439 38 F N 2.052 121.975 119.950 -0.044 0.000 2.520 38 F HA 0.594 5.086 4.527 -0.057 0.000 0.322 38 F C 0.100 175.891 175.800 -0.014 0.000 1.103 38 F CA -0.487 57.502 58.000 -0.018 0.000 0.926 38 F CB 2.282 41.243 39.000 -0.065 0.000 1.154 38 F HN 0.529 nan 8.300 nan 0.000 0.453 39 T N -0.652 113.951 114.554 0.082 0.000 2.824 39 T HA 0.533 4.848 4.350 -0.058 0.000 0.282 39 T C -1.155 173.479 174.700 -0.110 0.000 0.993 39 T CA -0.943 61.133 62.100 -0.041 0.000 0.967 39 T CB 1.692 70.498 68.868 -0.104 0.000 0.960 39 T HN 0.360 nan 8.240 nan 0.000 0.441 40 D N 1.723 121.981 120.400 -0.236 0.000 2.248 40 D HA 0.354 4.959 4.640 -0.058 0.000 0.246 40 D C -1.099 174.757 176.300 -0.740 0.000 1.027 40 D CA -0.230 53.533 54.000 -0.394 0.000 0.853 40 D CB 1.827 42.433 40.800 -0.324 0.000 1.243 40 D HN 0.557 nan 8.370 nan 0.000 0.462 41 Y N 1.071 121.032 120.300 -0.564 0.000 2.341 41 Y HA 0.340 4.854 4.550 -0.060 0.000 0.338 41 Y C -0.624 174.938 175.900 -0.562 0.000 0.965 41 Y CA -0.732 57.121 58.100 -0.412 0.000 1.108 41 Y CB 1.288 39.635 38.460 -0.188 0.000 1.180 41 Y HN 0.221 nan 8.280 nan 0.000 0.458 42 Y N 1.305 121.689 120.300 0.140 0.000 2.425 42 Y HA 0.620 5.133 4.550 -0.061 0.000 0.344 42 Y C -0.730 175.220 175.900 0.084 0.000 0.969 42 Y CA -1.475 56.679 58.100 0.091 0.000 1.052 42 Y CB 1.599 40.087 38.460 0.047 0.000 1.215 42 Y HN 0.199 nan 8.280 nan 0.000 0.451 43 V N 5.546 125.597 119.914 0.229 0.000 2.328 43 V HA 0.401 4.486 4.120 -0.058 0.000 0.278 43 V C 0.072 176.267 176.094 0.168 0.000 1.021 43 V CA -0.661 61.735 62.300 0.160 0.000 0.838 43 V CB 0.324 32.233 31.823 0.142 0.000 0.999 43 V HN 0.676 nan 8.190 nan 0.000 0.447 44 I N 3.747 124.377 120.570 0.101 0.000 2.707 44 I HA 0.925 5.060 4.170 -0.058 0.000 0.309 44 I C -0.705 175.449 176.117 0.062 0.000 1.001 44 I CA -0.782 60.534 61.300 0.027 0.000 1.129 44 I CB 2.168 40.138 38.000 -0.051 0.000 1.308 44 I HN 0.677 nan 8.210 nan 0.000 0.466 45 Y N 2.371 122.624 120.300 -0.078 0.000 2.670 45 Y HA 0.907 5.420 4.550 -0.062 0.000 0.334 45 Y C -1.359 174.488 175.900 -0.089 0.000 1.185 45 Y CA -1.089 56.945 58.100 -0.110 0.000 1.053 45 Y CB 1.048 39.438 38.460 -0.117 0.000 1.298 45 Y HN 0.907 nan 8.280 nan 0.000 0.459 46 A N 1.579 124.475 122.820 0.127 0.000 2.515 46 A HA 0.708 4.993 4.320 -0.058 0.000 0.298 46 A C -1.596 176.068 177.584 0.133 0.000 1.059 46 A CA -0.874 51.195 52.037 0.054 0.000 0.698 46 A CB 1.348 20.338 19.000 -0.017 0.000 1.289 46 A HN 0.992 nan 8.150 nan 0.000 0.404 47 N N 0.258 119.034 118.700 0.125 0.000 2.906 47 N HA 0.715 5.420 4.740 -0.058 0.000 0.327 47 N C 0.677 176.263 175.510 0.128 0.000 1.344 47 N CA -0.457 52.672 53.050 0.131 0.000 0.823 47 N CB 0.880 39.449 38.487 0.136 0.000 1.351 47 N HN 1.507 nan 8.380 nan 0.000 0.604 48 G N 0.382 109.276 108.800 0.157 0.000 2.574 48 G HA2 -0.400 3.525 3.960 -0.058 0.000 0.295 48 G HA3 -0.400 3.525 3.960 -0.058 0.000 0.295 48 G C 0.534 175.595 174.900 0.268 0.000 1.300 48 G CA 0.862 46.072 45.100 0.183 0.000 0.944 48 G HN 0.749 nan 8.290 nan 0.000 0.551 49 Q N -1.139 118.802 119.800 0.235 0.000 2.152 49 Q HA -0.119 4.186 4.340 -0.058 0.000 0.206 49 Q C 2.728 178.897 176.000 0.281 0.000 0.985 49 Q CA 1.671 57.645 55.803 0.285 0.000 0.863 49 Q CB -0.208 28.613 28.738 0.138 0.000 0.904 49 Q HN 0.517 nan 8.270 nan 0.000 0.422 50 L N 0.326 121.642 121.223 0.154 0.000 2.261 50 L HA -0.103 4.202 4.340 -0.058 0.000 0.216 50 L C 1.895 178.799 176.870 0.056 0.000 1.114 50 L CA 1.798 56.689 54.840 0.085 0.000 0.777 50 L CB -0.657 41.419 42.059 0.028 0.000 0.910 50 L HN 0.109 nan 8.230 nan 0.000 0.440 51 A N -2.018 120.825 122.820 0.038 0.000 2.119 51 A HA -0.134 4.151 4.320 -0.058 0.000 0.217 51 A C 1.782 179.152 177.584 -0.356 0.000 1.153 51 A CA 1.179 53.116 52.037 -0.167 0.000 0.692 51 A CB -0.675 18.195 19.000 -0.217 0.000 0.799 51 A HN 0.552 nan 8.150 nan 0.000 0.458 52 Y N -0.853 119.486 120.300 0.064 0.000 2.436 52 Y HA 0.048 4.563 4.550 -0.058 0.000 0.288 52 Y C 2.307 178.215 175.900 0.014 0.000 1.112 52 Y CA 0.993 59.130 58.100 0.062 0.000 1.220 52 Y CB 0.007 38.537 38.460 0.117 0.000 1.073 52 Y HN 0.468 nan 8.280 nan 0.000 0.552 53 E N 0.668 120.966 120.200 0.164 0.000 2.106 53 E HA -0.179 4.136 4.350 -0.058 0.000 0.192 53 E C 2.111 178.774 176.600 0.105 0.000 0.984 53 E CA 0.702 57.175 56.400 0.122 0.000 0.806 53 E CB -0.136 29.618 29.700 0.090 0.000 0.750 53 E HN 0.491 nan 8.360 nan 0.000 0.458 54 L N 1.023 122.279 121.223 0.056 0.000 2.027 54 L HA -0.159 4.146 4.340 -0.058 0.000 0.206 54 L C 2.583 179.538 176.870 0.142 0.000 1.074 54 L CA 1.801 56.695 54.840 0.089 0.000 0.745 54 L CB -0.312 41.798 42.059 0.085 0.000 0.898 54 L HN 0.268 nan 8.230 nan 0.000 0.433 55 E N -0.017 120.108 120.200 -0.125 0.000 2.204 55 E HA -0.245 4.070 4.350 -0.058 0.000 0.194 55 E C 1.987 178.575 176.600 -0.019 0.000 0.989 55 E CA 1.030 57.213 56.400 -0.362 0.000 0.824 55 E CB 0.144 29.251 29.700 -0.990 0.000 0.756 55 E HN 0.485 nan 8.360 nan 0.000 0.477 56 K N -0.768 119.669 120.400 0.061 0.000 2.116 56 K HA -0.132 4.153 4.320 -0.058 0.000 0.203 56 K C 2.120 178.810 176.600 0.149 0.000 1.052 56 K CA 1.196 57.544 56.287 0.101 0.000 0.952 56 K CB -0.242 32.324 32.500 0.111 0.000 0.729 56 K HN 0.240 nan 8.250 nan 0.000 0.446 57 H N 0.719 119.876 119.070 0.144 0.000 2.421 57 H HA -0.056 4.465 4.556 -0.058 0.000 0.298 57 H C 1.768 177.234 175.328 0.230 0.000 1.087 57 H CA 1.775 57.971 56.048 0.246 0.000 1.330 57 H CB 0.131 30.008 29.762 0.192 0.000 1.388 57 H HN -0.018 nan 8.280 nan 0.000 0.526 58 T N 0.626 115.361 114.554 0.302 0.000 2.788 58 T HA -0.103 4.212 4.350 -0.058 0.000 0.268 58 T C 1.661 176.443 174.700 0.137 0.000 1.044 58 T CA 1.351 63.602 62.100 0.250 0.000 1.139 58 T CB 0.028 69.085 68.868 0.314 0.000 0.867 58 T HN 0.341 nan 8.240 nan 0.000 0.454 59 K N 0.843 121.296 120.400 0.088 0.000 2.305 59 K HA 0.157 4.442 4.320 -0.058 0.000 0.199 59 K C 2.069 178.637 176.600 -0.054 0.000 1.047 59 K CA 0.620 56.926 56.287 0.031 0.000 0.976 59 K CB 0.058 32.577 32.500 0.031 0.000 0.765 59 K HN 0.277 nan 8.250 nan 0.000 0.474 60 K N -0.227 120.097 120.400 -0.127 0.000 2.108 60 K HA 0.061 4.346 4.320 -0.058 0.000 0.204 60 K C 0.116 176.405 176.600 -0.518 0.000 1.036 60 K CA 0.646 56.702 56.287 -0.386 0.000 0.965 60 K CB 0.333 32.493 32.500 -0.566 0.000 0.804 60 K HN -0.061 nan 8.250 nan 0.000 0.454 61 Y N 0.490 120.635 120.300 -0.259 0.000 2.457 61 Y HA 0.218 4.733 4.550 -0.058 0.000 0.333 61 Y C 0.994 176.870 175.900 -0.040 0.000 1.119 61 Y CA -0.594 57.390 58.100 -0.194 0.000 1.143 61 Y CB 1.264 39.512 38.460 -0.353 0.000 1.230 61 Y HN -0.173 nan 8.280 nan 0.000 0.469 62 K N 0.213 120.722 120.400 0.181 0.000 2.361 62 K HA 0.031 4.316 4.320 -0.058 0.000 0.196 62 K C -0.085 176.618 176.600 0.172 0.000 1.039 62 K CA 0.866 57.240 56.287 0.144 0.000 1.001 62 K CB 0.223 32.785 32.500 0.105 0.000 0.795 62 K HN 0.849 nan 8.250 nan 0.000 0.495 63 T N -1.816 112.871 114.554 0.221 0.000 2.907 63 T HA 0.570 4.885 4.350 -0.058 0.000 0.292 63 T C -0.626 174.257 174.700 0.306 0.000 1.043 63 T CA -0.934 61.286 62.100 0.200 0.000 1.003 63 T CB 1.931 70.881 68.868 0.136 0.000 1.084 63 T HN 0.118 nan 8.240 nan 0.000 0.483 64 I N 0.744 121.422 120.570 0.180 0.000 2.769 64 I HA 0.699 4.834 4.170 -0.058 0.000 0.298 64 I C -1.226 174.884 176.117 -0.012 0.000 1.128 64 I CA -0.627 60.691 61.300 0.030 0.000 1.031 64 I CB 2.288 40.208 38.000 -0.133 0.000 1.235 64 I HN 0.819 nan 8.210 nan 0.000 0.423 65 S N 7.073 122.751 115.700 -0.037 0.000 2.707 65 S HA 0.687 5.122 4.470 -0.058 0.000 0.303 65 S C -0.738 173.965 174.600 0.172 0.000 1.132 65 S CA -0.566 57.693 58.200 0.098 0.000 1.046 65 S CB 0.745 64.032 63.200 0.145 0.000 1.004 65 S HN 0.525 nan 8.310 nan 0.000 0.483 66 I N 1.140 121.786 120.570 0.127 0.000 3.445 66 I HA 0.788 4.923 4.170 -0.058 0.000 0.303 66 I C -0.724 175.420 176.117 0.045 0.000 1.129 66 I CA -0.880 60.395 61.300 -0.042 0.000 0.989 66 I CB 1.775 39.677 38.000 -0.163 0.000 1.314 66 I HN 0.517 nan 8.210 nan 0.000 0.488 67 E N -0.022 120.044 120.200 -0.223 0.000 2.314 67 E HA 0.680 4.995 4.350 -0.058 0.000 0.272 67 E C -1.079 175.321 176.600 -0.334 0.000 0.884 67 E CA -0.689 55.537 56.400 -0.290 0.000 0.753 67 E CB 2.406 31.969 29.700 -0.228 0.000 1.213 67 E HN 1.076 nan 8.360 nan 0.000 0.432 68 G N 2.321 110.891 108.800 -0.383 0.000 2.428 68 G HA2 0.373 4.298 3.960 -0.058 0.000 0.305 68 G HA3 0.373 4.298 3.960 -0.058 0.000 0.305 68 G C -1.306 173.435 174.900 -0.265 0.000 1.260 68 G CA -0.489 44.434 45.100 -0.295 0.000 0.853 68 G HN 0.567 nan 8.290 nan 0.000 0.480 69 I N -1.709 118.739 120.570 -0.204 0.000 2.646 69 I HA 0.809 4.944 4.170 -0.058 0.000 0.299 69 I C -0.878 175.176 176.117 -0.104 0.000 1.036 69 I CA -1.187 60.029 61.300 -0.140 0.000 1.074 69 I CB 2.068 40.010 38.000 -0.097 0.000 1.258 69 I HN 0.441 nan 8.210 nan 0.000 0.430 70 L N 5.501 126.688 121.223 -0.059 0.000 2.349 70 L HA 0.517 4.822 4.340 -0.058 0.000 0.275 70 L C -0.148 176.743 176.870 0.034 0.000 1.115 70 L CA 0.526 55.359 54.840 -0.011 0.000 0.820 70 L CB 0.183 42.239 42.059 -0.006 0.000 1.135 70 L HN 0.701 nan 8.230 nan 0.000 0.445 71 R N 2.135 122.692 120.500 0.096 0.000 2.799 71 R HA 0.714 5.019 4.340 -0.058 0.000 0.270 71 R C -1.037 175.396 176.300 0.222 0.000 1.010 71 R CA -0.745 55.452 56.100 0.162 0.000 0.916 71 R CB 1.842 32.279 30.300 0.228 0.000 1.228 71 R HN 0.663 nan 8.270 nan 0.000 0.469 72 T N -1.522 113.183 114.554 0.252 0.000 2.906 72 T HA 0.741 5.056 4.350 -0.058 0.000 0.295 72 T C -1.048 173.924 174.700 0.453 0.000 1.075 72 T CA -0.807 61.465 62.100 0.286 0.000 1.005 72 T CB 1.668 70.662 68.868 0.210 0.000 1.136 72 T HN 0.656 nan 8.240 nan 0.000 0.498 73 Y N -0.235 120.253 120.300 0.313 0.000 2.609 73 Y HA 0.717 5.233 4.550 -0.057 0.000 0.336 73 Y C -1.980 173.828 175.900 -0.154 0.000 1.129 73 Y CA -1.751 56.442 58.100 0.155 0.000 1.040 73 Y CB 1.251 39.724 38.460 0.021 0.000 1.310 73 Y HN 0.823 nan 8.280 nan 0.000 0.460 74 L N 2.960 123.867 121.223 -0.528 0.000 2.264 74 L HA 0.398 4.703 4.340 -0.058 0.000 0.289 74 L C -0.295 176.364 176.870 -0.351 0.000 1.044 74 L CA -0.473 53.810 54.840 -0.928 0.000 0.807 74 L CB 1.278 42.506 42.059 -1.385 0.000 1.192 74 L HN 0.848 nan 8.230 nan 0.000 0.425 75 E N 4.266 124.269 120.200 -0.329 0.000 2.180 75 E HA 0.096 4.411 4.350 -0.058 0.000 0.283 75 E C 0.493 177.005 176.600 -0.146 0.000 1.061 75 E CA -0.177 56.154 56.400 -0.116 0.000 0.861 75 E CB 1.037 30.673 29.700 -0.107 0.000 1.056 75 E HN 0.595 nan 8.360 nan 0.000 0.407 76 R N 2.786 123.229 120.500 -0.096 0.000 2.187 76 R HA -0.145 4.160 4.340 -0.058 0.000 0.215 76 R C 1.202 177.456 176.300 -0.076 0.000 1.106 76 R CA 1.271 57.315 56.100 -0.093 0.000 0.869 76 R CB -0.195 30.066 30.300 -0.064 0.000 0.789 76 R HN 0.162 nan 8.270 nan 0.000 0.447 77 K N 0.836 121.205 120.400 -0.052 0.000 3.277 77 K HA 0.015 4.300 4.320 -0.058 0.000 0.291 77 K C -0.222 176.352 176.600 -0.045 0.000 0.994 77 K CA 0.363 56.625 56.287 -0.042 0.000 1.147 77 K CB 0.104 32.586 32.500 -0.030 0.000 1.185 77 K HN 0.149 nan 8.250 nan 0.000 0.422 78 S N -0.436 115.227 115.700 -0.062 0.000 2.615 78 S HA -0.047 4.388 4.470 -0.058 0.000 0.277 78 S C 0.078 174.628 174.600 -0.083 0.000 1.068 78 S CA -0.017 58.145 58.200 -0.063 0.000 1.315 78 S CB 0.239 63.405 63.200 -0.058 0.000 1.193 78 S HN 0.629 nan 8.310 nan 0.000 0.656 79 E N 0.696 120.832 120.200 -0.106 0.000 3.991 79 E HA -0.284 4.031 4.350 -0.058 0.000 0.331 79 E C -0.203 176.300 176.600 -0.162 0.000 0.628 79 E CA 1.397 57.726 56.400 -0.119 0.000 1.192 79 E CB -2.072 27.589 29.700 -0.065 0.000 1.683 79 E HN 0.558 nan 8.360 nan 0.000 0.416 80 I N 0.598 121.067 120.570 -0.168 0.000 2.440 80 I HA 0.287 4.422 4.170 -0.058 0.000 0.294 80 I C 0.080 176.033 176.117 -0.274 0.000 0.995 80 I CA -0.600 60.608 61.300 -0.154 0.000 1.306 80 I CB 0.444 38.388 38.000 -0.094 0.000 1.407 80 I HN 0.064 nan 8.210 nan 0.000 0.501 81 W N 6.453 127.669 121.300 -0.140 0.000 2.416 81 W HA 0.306 4.967 4.660 0.001 0.000 0.318 81 W C -0.008 176.362 176.519 -0.248 0.000 1.150 81 W CA -0.429 56.805 57.345 -0.185 0.000 1.392 81 W CB 0.472 29.869 29.460 -0.105 0.000 1.311 81 W HN 0.217 nan 8.180 nan 0.000 0.436 82 K N 2.448 122.666 120.400 -0.304 0.000 2.130 82 K HA 0.511 4.796 4.320 -0.058 0.000 0.268 82 K C -0.020 176.478 176.600 -0.171 0.000 0.983 82 K CA -0.704 55.397 56.287 -0.310 0.000 0.893 82 K CB 1.537 33.722 32.500 -0.525 0.000 1.066 82 K HN 0.114 nan 8.250 nan 0.000 0.450 83 T N 0.956 115.509 114.554 -0.002 0.000 2.867 83 T HA 0.367 4.682 4.350 -0.058 0.000 0.282 83 T C -0.156 174.645 174.700 0.168 0.000 1.000 83 T CA -0.442 61.718 62.100 0.099 0.000 1.042 83 T CB 1.600 70.521 68.868 0.088 0.000 0.973 83 T HN 0.626 nan 8.240 nan 0.000 0.465 84 T N 1.229 115.926 114.554 0.238 0.000 2.731 84 T HA 0.670 4.985 4.350 -0.058 0.000 0.300 84 T C -1.898 172.915 174.700 0.188 0.000 1.283 84 T CA -0.581 61.686 62.100 0.279 0.000 1.005 84 T CB 0.854 70.004 68.868 0.469 0.000 1.420 84 T HN 0.328 nan 8.240 nan 0.000 0.503 85 I N 2.309 122.929 120.570 0.083 0.000 2.406 85 I HA 0.445 4.580 4.170 -0.058 0.000 0.290 85 I C -0.052 175.793 176.117 -0.454 0.000 0.999 85 I CA -0.515 60.716 61.300 -0.115 0.000 1.124 85 I CB 1.845 39.769 38.000 -0.127 0.000 1.289 85 I HN 0.628 nan 8.210 nan 0.000 0.441 86 E N 6.896 126.741 120.200 -0.590 0.000 2.167 86 E HA 0.415 4.730 4.350 -0.058 0.000 0.284 86 E C -0.724 175.562 176.600 -0.523 0.000 1.016 86 E CA -0.543 55.261 56.400 -0.993 0.000 0.817 86 E CB 0.792 30.142 29.700 -0.584 0.000 1.080 86 E HN 0.482 nan 8.360 nan 0.000 0.397 87 I N 4.567 124.854 120.570 -0.470 0.000 2.634 87 I HA -0.033 4.102 4.170 -0.058 0.000 0.284 87 I C 0.836 176.813 176.117 -0.234 0.000 1.124 87 I CA -0.265 60.856 61.300 -0.298 0.000 1.417 87 I CB 1.188 39.045 38.000 -0.238 0.000 1.396 87 I HN 0.543 nan 8.210 nan 0.000 0.571 88 V N 4.429 124.205 119.914 -0.230 0.000 2.911 88 V HA 0.143 4.228 4.120 -0.058 0.000 0.237 88 V C 0.402 176.373 176.094 -0.205 0.000 1.156 88 V CA 0.680 62.866 62.300 -0.190 0.000 1.180 88 V CB 0.233 31.945 31.823 -0.186 0.000 0.932 88 V HN 0.743 nan 8.190 nan 0.000 0.483 89 K N 0.214 120.435 120.400 -0.298 0.000 2.543 89 K HA 0.458 4.743 4.320 -0.058 0.000 0.255 89 K C -2.028 174.230 176.600 -0.569 0.000 0.934 89 K CA -0.622 55.428 56.287 -0.395 0.000 0.810 89 K CB 2.187 34.419 32.500 -0.448 0.000 1.315 89 K HN 0.039 nan 8.250 nan 0.000 0.433 90 I N 3.796 124.096 120.570 -0.451 0.000 2.499 90 I HA 0.371 4.505 4.170 -0.058 0.000 0.296 90 I C -0.323 175.505 176.117 -0.481 0.000 0.992 90 I CA -0.201 60.852 61.300 -0.411 0.000 1.297 90 I CB 0.564 38.414 38.000 -0.250 0.000 1.410 90 I HN 0.430 nan 8.210 nan 0.000 0.507 91 F N 2.851 122.744 119.950 -0.096 0.000 2.450 91 F HA 0.381 4.872 4.527 -0.060 0.000 0.328 91 F C 0.836 176.595 175.800 -0.070 0.000 1.068 91 F CA -0.817 57.149 58.000 -0.057 0.000 1.007 91 F CB 0.573 39.551 39.000 -0.036 0.000 1.251 91 F HN 0.356 nan 8.300 nan 0.000 0.492 92 N N 3.623 122.440 118.700 0.196 0.000 2.442 92 N HA 0.111 4.816 4.740 -0.058 0.000 0.265 92 N C -1.699 173.820 175.510 0.014 0.000 1.138 92 N CA -1.454 51.635 53.050 0.065 0.000 0.956 92 N CB 1.275 39.806 38.487 0.073 0.000 1.067 92 N HN 0.205 nan 8.380 nan 0.000 0.474 93 P HA -0.161 nan 4.420 nan 0.000 0.218 93 P C 0.668 177.945 177.300 -0.038 0.000 1.146 93 P CA 1.180 64.215 63.100 -0.109 0.000 0.813 93 P CB 0.462 31.963 31.700 -0.332 0.000 0.778 94 K N -0.060 120.330 120.400 -0.017 0.000 2.522 94 K HA 0.095 4.380 4.320 -0.058 0.000 0.194 94 K C -0.001 176.601 176.600 0.003 0.000 1.026 94 K CA -0.113 56.181 56.287 0.012 0.000 1.119 94 K CB -0.517 32.006 32.500 0.038 0.000 0.856 94 K HN 0.031 nan 8.250 nan 0.000 0.513 95 N N 0.719 119.414 118.700 -0.008 0.000 2.238 95 N HA 0.117 4.821 4.740 -0.058 0.000 0.302 95 N C -1.024 174.438 175.510 -0.080 0.000 1.072 95 N CA -0.492 52.541 53.050 -0.029 0.000 0.792 95 N CB 1.899 40.384 38.487 -0.004 0.000 1.425 95 N HN 0.208 nan 8.380 nan 0.000 0.478 96 E N 1.307 121.445 120.200 -0.104 0.000 2.561 96 E HA 0.363 4.678 4.350 -0.058 0.000 0.254 96 E C 0.289 176.739 176.600 -0.251 0.000 1.213 96 E CA -0.472 55.837 56.400 -0.151 0.000 0.995 96 E CB 0.784 30.416 29.700 -0.114 0.000 1.233 96 E HN 0.337 nan 8.360 nan 0.000 0.556 97 I N -0.470 119.923 120.570 -0.294 0.000 4.518 97 I HA 0.197 4.332 4.170 -0.058 0.000 0.247 97 I C 0.517 176.456 176.117 -0.297 0.000 0.994 97 I CA 0.147 61.206 61.300 -0.400 0.000 2.009 97 I CB -0.925 36.724 38.000 -0.584 0.000 1.547 97 I HN 0.503 nan 8.210 nan 0.000 0.463 98 V N 0.000 119.731 119.914 -0.305 0.000 2.409 98 V HA 0.000 4.085 4.120 -0.058 0.000 0.244 98 V CA 0.000 62.151 62.300 -0.249 0.000 1.235 98 V CB 0.000 31.722 31.823 -0.168 0.000 1.184 98 V HN 0.000 nan 8.190 nan 0.000 0.556