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 1brk_1_C DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADINYTSGFR NSDRILYSSD WLAYKTTDHY DATA SEQUENCE QTFTKIR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.114 176.117 -0.005 0.000 1.063 4 I CA 0.000 61.272 61.300 -0.046 0.000 1.566 4 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 5 N N 2.241 120.938 118.700 -0.006 0.000 2.361 5 N HA 0.091 4.831 4.740 -0.001 0.000 0.253 5 N C -0.564 174.922 175.510 -0.041 0.000 1.413 5 N CA -0.327 52.733 53.050 0.018 0.000 0.821 5 N CB 0.468 38.914 38.487 -0.068 0.000 1.380 5 N HN 0.583 nan 8.380 nan 0.000 0.493 6 T N -3.123 111.416 114.554 -0.026 0.000 2.944 6 T HA 0.493 4.842 4.350 -0.001 0.000 0.284 6 T C 0.933 175.630 174.700 -0.006 0.000 1.010 6 T CA -0.600 61.472 62.100 -0.046 0.000 1.025 6 T CB 0.720 69.601 68.868 0.021 0.000 1.079 6 T HN -0.125 nan 8.240 nan 0.000 0.516 7 F N 0.602 120.583 119.950 0.052 0.000 2.095 7 F HA -0.049 4.477 4.527 -0.001 0.000 0.298 7 F C 2.423 178.252 175.800 0.049 0.000 1.104 7 F CA 1.481 59.514 58.000 0.055 0.000 1.232 7 F CB -0.440 38.588 39.000 0.047 0.000 0.987 7 F HN 0.606 nan 8.300 nan 0.000 0.475 8 D N -0.435 120.095 120.400 0.217 0.000 2.149 8 D HA -0.072 4.568 4.640 -0.001 0.000 0.201 8 D C 2.492 178.854 176.300 0.103 0.000 0.972 8 D CA 1.338 55.418 54.000 0.133 0.000 0.835 8 D CB -0.662 40.195 40.800 0.095 0.000 0.966 8 D HN 0.353 nan 8.370 nan 0.000 0.476 9 G N 1.117 109.973 108.800 0.093 0.000 2.421 9 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 9 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 9 G C 1.886 176.847 174.900 0.102 0.000 1.171 9 G CA 0.684 45.836 45.100 0.086 0.000 0.775 9 G HN 0.194 nan 8.290 nan 0.000 0.543 10 V N 1.647 121.609 119.914 0.080 0.000 2.358 10 V HA -0.103 4.016 4.120 -0.001 0.000 0.246 10 V C 3.338 179.471 176.094 0.065 0.000 1.047 10 V CA 1.920 64.249 62.300 0.049 0.000 1.035 10 V CB -0.975 30.847 31.823 -0.003 0.000 0.658 10 V HN 0.484 nan 8.190 nan 0.000 0.452 11 A N 0.303 123.180 122.820 0.095 0.000 1.873 11 A HA -0.304 4.015 4.320 -0.001 0.000 0.218 11 A C 1.999 179.614 177.584 0.052 0.000 1.193 11 A CA 2.364 54.459 52.037 0.096 0.000 0.629 11 A CB -0.761 18.312 19.000 0.121 0.000 0.826 11 A HN 0.543 nan 8.150 nan 0.000 0.447 12 D N -1.990 118.440 120.400 0.051 0.000 2.117 12 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 12 D C 1.706 177.976 176.300 -0.049 0.000 0.987 12 D CA 1.450 55.446 54.000 -0.007 0.000 0.829 12 D CB -0.507 40.299 40.800 0.011 0.000 0.961 12 D HN 0.606 nan 8.370 nan 0.000 0.460 13 Y N 1.278 121.534 120.300 -0.073 0.000 2.097 13 Y HA -0.214 4.335 4.550 -0.001 0.000 0.282 13 Y C 2.247 178.048 175.900 -0.164 0.000 1.152 13 Y CA 1.434 59.511 58.100 -0.039 0.000 1.136 13 Y CB -0.365 38.111 38.460 0.027 0.000 0.975 13 Y HN -0.093 nan 8.280 nan 0.000 0.498 14 L N -0.033 121.206 121.223 0.026 0.000 2.012 14 L HA -0.312 4.028 4.340 -0.001 0.000 0.210 14 L C 2.558 179.085 176.870 -0.572 0.000 1.073 14 L CA 1.802 56.522 54.840 -0.200 0.000 0.748 14 L CB -0.717 41.274 42.059 -0.113 0.000 0.891 14 L HN 0.308 nan 8.230 nan 0.000 0.431 15 Q N -0.914 118.648 119.800 -0.397 0.000 2.170 15 Q HA -0.163 4.176 4.340 -0.001 0.000 0.203 15 Q C 2.108 177.712 176.000 -0.661 0.000 0.976 15 Q CA 1.925 57.449 55.803 -0.466 0.000 0.858 15 Q CB -0.256 28.375 28.738 -0.178 0.000 0.907 15 Q HN 0.568 nan 8.270 nan 0.000 0.433 16 T N -0.393 113.681 114.554 -0.801 0.000 2.866 16 T HA -0.048 4.301 4.350 -0.001 0.000 0.250 16 T C 1.047 174.814 174.700 -1.556 0.000 1.033 16 T CA 0.918 62.362 62.100 -1.093 0.000 1.145 16 T CB -0.138 67.997 68.868 -1.223 0.000 0.866 16 T HN 0.259 nan 8.240 nan 0.000 0.434 17 Y N 0.142 119.838 120.300 -1.006 0.000 2.449 17 Y HA 0.291 4.841 4.550 -0.001 0.000 0.254 17 Y C 0.556 176.021 175.900 -0.725 0.000 1.140 17 Y CA -0.837 56.727 58.100 -0.894 0.000 1.272 17 Y CB -0.628 37.349 38.460 -0.805 0.000 1.114 17 Y HN 0.440 nan 8.280 nan 0.000 0.525 18 H N -0.121 118.671 119.070 -0.464 0.000 2.839 18 H HA -0.189 4.367 4.556 -0.001 0.000 0.298 18 H C -0.278 175.051 175.328 0.000 0.000 1.224 18 H CA 0.589 56.339 56.048 -0.495 0.000 1.144 18 H CB -1.742 27.887 29.762 -0.221 0.000 1.372 18 H HN 0.438 nan 8.280 nan 0.000 0.408 19 K N -1.050 119.416 120.400 0.110 0.000 2.685 19 K HA 0.545 4.864 4.320 -0.001 0.000 0.290 19 K C -1.203 175.534 176.600 0.228 0.000 1.018 19 K CA -1.120 55.300 56.287 0.223 0.000 0.860 19 K CB 1.300 33.930 32.500 0.216 0.000 1.498 19 K HN 0.009 nan 8.250 nan 0.000 0.390 20 L N 1.498 122.789 121.223 0.114 0.000 2.464 20 L HA 0.386 4.726 4.340 -0.001 0.000 0.264 20 L C -1.951 174.891 176.870 -0.048 0.000 1.199 20 L CA -1.808 53.005 54.840 -0.045 0.000 0.818 20 L CB 0.212 42.155 42.059 -0.194 0.000 1.102 20 L HN 0.568 nan 8.230 nan 0.000 0.473 21 P HA -0.022 nan 4.420 nan 0.000 0.270 21 P C -0.242 177.004 177.300 -0.091 0.000 1.227 21 P CA -0.178 62.555 63.100 -0.612 0.000 0.788 21 P CB 0.434 31.784 31.700 -0.584 0.000 0.926 22 D N 0.320 120.656 120.400 -0.106 0.000 2.351 22 D HA -0.121 4.518 4.640 -0.001 0.000 0.216 22 D C 1.165 177.438 176.300 -0.046 0.000 0.968 22 D CA 0.925 54.905 54.000 -0.034 0.000 0.899 22 D CB -0.434 40.340 40.800 -0.044 0.000 0.907 22 D HN 0.482 nan 8.370 nan 0.000 0.514 23 N N -0.206 118.429 118.700 -0.108 0.000 2.461 23 N HA -0.143 4.597 4.740 -0.001 0.000 0.188 23 N C -0.131 175.173 175.510 -0.343 0.000 1.134 23 N CA 0.022 52.936 53.050 -0.228 0.000 0.878 23 N CB -0.198 38.092 38.487 -0.327 0.000 0.972 23 N HN 0.161 nan 8.380 nan 0.000 0.456 24 Y N 1.316 121.571 120.300 -0.076 0.000 2.361 24 Y HA 0.525 5.074 4.550 -0.001 0.000 0.332 24 Y C 0.666 176.539 175.900 -0.045 0.000 1.101 24 Y CA -1.040 57.024 58.100 -0.061 0.000 1.137 24 Y CB 1.357 39.794 38.460 -0.038 0.000 1.207 24 Y HN -0.053 nan 8.280 nan 0.000 0.463 25 I N -0.743 119.883 120.570 0.093 0.000 2.769 25 I HA 0.650 4.820 4.170 -0.001 0.000 0.298 25 I C -0.200 175.942 176.117 0.042 0.000 1.128 25 I CA -1.135 60.190 61.300 0.042 0.000 1.031 25 I CB 2.165 40.149 38.000 -0.027 0.000 1.235 25 I HN 0.545 nan 8.210 nan 0.000 0.423 26 T N 0.370 114.958 114.554 0.056 0.000 2.788 26 T HA 0.311 4.660 4.350 -0.001 0.000 0.287 26 T C 0.832 175.554 174.700 0.037 0.000 1.007 26 T CA -0.490 61.646 62.100 0.061 0.000 1.005 26 T CB 1.310 70.227 68.868 0.081 0.000 1.012 26 T HN 0.775 nan 8.240 nan 0.000 0.530 27 K N 0.460 120.902 120.400 0.070 0.000 2.074 27 K HA -0.160 4.160 4.320 -0.001 0.000 0.209 27 K C 2.756 179.489 176.600 0.222 0.000 1.048 27 K CA 1.864 58.243 56.287 0.153 0.000 0.926 27 K CB -0.427 32.228 32.500 0.259 0.000 0.713 27 K HN 0.790 nan 8.250 nan 0.000 0.444 28 S N 0.764 116.556 115.700 0.155 0.000 2.406 28 S HA -0.129 4.340 4.470 -0.001 0.000 0.228 28 S C 1.733 176.403 174.600 0.115 0.000 1.020 28 S CA 0.939 59.220 58.200 0.134 0.000 0.965 28 S CB -0.148 63.109 63.200 0.096 0.000 0.798 28 S HN 0.306 nan 8.310 nan 0.000 0.488 29 E N 1.903 122.157 120.200 0.091 0.000 2.047 29 E HA 0.011 4.361 4.350 -0.001 0.000 0.191 29 E C 2.507 179.155 176.600 0.080 0.000 0.987 29 E CA 0.979 57.420 56.400 0.069 0.000 0.799 29 E CB -0.453 29.275 29.700 0.047 0.000 0.752 29 E HN 0.689 nan 8.360 nan 0.000 0.449 30 A N 1.537 124.404 122.820 0.079 0.000 1.877 30 A HA -0.280 4.040 4.320 -0.001 0.000 0.216 30 A C 2.110 179.855 177.584 0.267 0.000 1.186 30 A CA 1.624 53.715 52.037 0.090 0.000 0.620 30 A CB -0.559 18.359 19.000 -0.137 0.000 0.822 30 A HN 0.175 nan 8.150 nan 0.000 0.443 31 Q N -0.572 119.438 119.800 0.349 0.000 2.096 31 Q HA -0.111 4.229 4.340 -0.001 0.000 0.204 31 Q C 2.377 178.465 176.000 0.146 0.000 0.982 31 Q CA 1.501 57.468 55.803 0.272 0.000 0.850 31 Q CB -0.439 28.422 28.738 0.204 0.000 0.901 31 Q HN 0.687 nan 8.270 nan 0.000 0.422 32 A N 0.774 123.665 122.820 0.118 0.000 1.933 32 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 32 A C 1.913 179.540 177.584 0.071 0.000 1.175 32 A CA 1.037 53.120 52.037 0.077 0.000 0.628 32 A CB -0.495 18.543 19.000 0.063 0.000 0.814 32 A HN 0.315 nan 8.150 nan 0.000 0.444 33 L N -1.566 119.707 121.223 0.084 0.000 2.610 33 L HA 0.155 4.495 4.340 -0.001 0.000 0.232 33 L C 1.627 178.547 176.870 0.083 0.000 1.149 33 L CA 0.630 55.512 54.840 0.070 0.000 0.872 33 L CB -0.041 42.055 42.059 0.062 0.000 0.992 33 L HN 0.626 nan 8.230 nan 0.000 0.447 34 G N -1.744 107.119 108.800 0.104 0.000 2.205 34 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.180 34 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.180 34 G C -0.250 174.735 174.900 0.140 0.000 1.004 34 G CA -0.536 44.620 45.100 0.094 0.000 0.670 34 G HN 0.227 nan 8.290 nan 0.000 0.496 35 W N 2.284 123.576 121.300 -0.014 0.000 2.446 35 W HA 0.542 5.202 4.660 -0.001 0.000 0.316 35 W C -0.191 176.318 176.519 -0.017 0.000 1.376 35 W CA -0.542 56.788 57.345 -0.024 0.000 1.300 35 W CB 0.817 30.260 29.460 -0.028 0.000 1.351 35 W HN 0.206 nan 8.180 nan 0.000 0.530 36 V N 9.468 129.131 119.914 -0.419 0.000 2.304 36 V HA 0.278 4.398 4.120 -0.001 0.000 0.278 36 V C 1.123 176.739 176.094 -0.798 0.000 1.018 36 V CA -0.019 61.962 62.300 -0.530 0.000 0.814 36 V CB 0.300 31.987 31.823 -0.227 0.000 1.021 36 V HN 0.838 nan 8.190 nan 0.000 0.440 37 A N 3.742 125.852 122.820 -1.184 0.000 1.917 37 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 37 A C 2.260 179.745 177.584 -0.165 0.000 1.182 37 A CA 2.543 54.126 52.037 -0.757 0.000 0.633 37 A CB -0.373 18.222 19.000 -0.674 0.000 0.819 37 A HN 0.689 nan 8.150 nan 0.000 0.448 38 S N -0.636 115.001 115.700 -0.106 0.000 2.469 38 S HA -0.067 4.402 4.470 -0.001 0.000 0.238 38 S C 1.598 176.294 174.600 0.161 0.000 0.998 38 S CA 1.264 59.526 58.200 0.103 0.000 0.957 38 S CB -0.102 63.111 63.200 0.023 0.000 0.764 38 S HN 0.622 nan 8.310 nan 0.000 0.514 39 K N 0.157 120.525 120.400 -0.053 0.000 2.353 39 K HA 0.183 4.503 4.320 -0.001 0.000 0.195 39 K C 1.106 177.439 176.600 -0.445 0.000 1.031 39 K CA 0.399 56.627 56.287 -0.099 0.000 1.079 39 K CB 0.313 32.764 32.500 -0.082 0.000 0.857 39 K HN 0.327 nan 8.250 nan 0.000 0.535 40 G N 4.040 112.383 108.800 -0.762 0.000 2.356 40 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.296 40 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.296 40 G C 0.125 174.823 174.900 -0.337 0.000 1.022 40 G CA 0.786 45.278 45.100 -1.014 0.000 0.961 40 G HN 0.511 nan 8.290 nan 0.000 0.510 41 N N -0.475 118.183 118.700 -0.071 0.000 2.320 41 N HA 0.225 4.964 4.740 -0.001 0.000 0.237 41 N C 1.580 177.188 175.510 0.164 0.000 1.129 41 N CA 0.052 53.126 53.050 0.040 0.000 0.854 41 N CB 0.270 38.776 38.487 0.032 0.000 1.083 41 N HN 0.389 nan 8.380 nan 0.000 0.504 42 L N 0.864 122.221 121.223 0.223 0.000 2.012 42 L HA 0.023 4.362 4.340 -0.001 0.000 0.210 42 L C 2.213 179.134 176.870 0.085 0.000 1.073 42 L CA 1.853 56.747 54.840 0.090 0.000 0.748 42 L CB -0.768 41.121 42.059 -0.283 0.000 0.891 42 L HN 0.287 nan 8.230 nan 0.000 0.431 43 A N -1.248 121.661 122.820 0.148 0.000 2.125 43 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 43 A C 1.887 179.496 177.584 0.040 0.000 1.156 43 A CA 1.671 53.760 52.037 0.087 0.000 0.671 43 A CB -0.647 18.377 19.000 0.040 0.000 0.794 43 A HN 0.558 nan 8.150 nan 0.000 0.459 44 D N -0.437 119.991 120.400 0.046 0.000 2.137 44 D HA -0.079 4.560 4.640 -0.001 0.000 0.202 44 D C 2.116 178.435 176.300 0.032 0.000 0.970 44 D CA 1.874 55.892 54.000 0.031 0.000 0.837 44 D CB -0.193 40.625 40.800 0.030 0.000 0.981 44 D HN 0.479 nan 8.370 nan 0.000 0.475 45 V N -2.073 117.870 119.914 0.049 0.000 3.506 45 V HA 0.513 4.633 4.120 -0.001 0.000 0.263 45 V C 0.796 176.906 176.094 0.027 0.000 1.203 45 V CA 0.688 63.016 62.300 0.046 0.000 1.133 45 V CB 0.061 31.931 31.823 0.078 0.000 0.802 45 V HN 0.076 nan 8.190 nan 0.000 0.459 46 A N 0.703 123.531 122.820 0.014 0.000 3.422 46 A HA 0.685 5.005 4.320 -0.001 0.000 0.271 46 A C -2.931 174.643 177.584 -0.017 0.000 1.104 46 A CA -1.015 51.014 52.037 -0.012 0.000 0.899 46 A CB 0.031 19.007 19.000 -0.039 0.000 1.309 46 A HN 0.362 nan 8.150 nan 0.000 0.580 47 P HA 0.278 nan 4.420 nan 0.000 0.262 47 P C 1.270 178.549 177.300 -0.035 0.000 1.182 47 P CA 2.353 65.443 63.100 -0.017 0.000 0.761 47 P CB 0.722 32.410 31.700 -0.018 0.000 0.795 48 G N 1.572 110.348 108.800 -0.040 0.000 2.225 48 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.254 48 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.254 48 G C 0.165 175.006 174.900 -0.099 0.000 0.988 48 G CA -0.136 44.923 45.100 -0.068 0.000 0.625 48 G HN 0.502 nan 8.290 nan 0.000 0.527 49 K N 0.720 121.065 120.400 -0.092 0.000 2.087 49 K HA 0.783 5.103 4.320 -0.001 0.000 0.255 49 K C -0.094 176.392 176.600 -0.189 0.000 0.988 49 K CA -0.241 55.946 56.287 -0.166 0.000 0.915 49 K CB 1.617 34.026 32.500 -0.152 0.000 1.043 49 K HN 0.175 nan 8.250 nan 0.000 0.457 50 S N 0.734 116.220 115.700 -0.356 0.000 2.570 50 S HA 0.486 4.956 4.470 -0.001 0.000 0.286 50 S C -0.256 174.180 174.600 -0.272 0.000 1.099 50 S CA -0.837 57.135 58.200 -0.380 0.000 0.913 50 S CB 1.237 64.171 63.200 -0.444 0.000 1.085 50 S HN 0.309 nan 8.310 nan 0.000 0.480 51 I N 2.422 122.821 120.570 -0.286 0.000 2.496 51 I HA 0.560 4.729 4.170 -0.001 0.000 0.285 51 I C 0.896 177.099 176.117 0.143 0.000 1.080 51 I CA 0.569 61.768 61.300 -0.169 0.000 1.404 51 I CB -0.022 37.795 38.000 -0.306 0.000 1.403 51 I HN 0.835 nan 8.210 nan 0.000 0.539 52 G N 2.645 111.563 108.800 0.197 0.000 2.519 52 G HA2 0.505 4.464 3.960 -0.001 0.000 0.292 52 G HA3 0.505 4.464 3.960 -0.001 0.000 0.292 52 G C -0.058 174.933 174.900 0.151 0.000 1.507 52 G CA 0.129 45.344 45.100 0.191 0.000 0.806 52 G HN 0.951 nan 8.290 nan 0.000 0.523 53 G N -0.240 108.659 108.800 0.165 0.000 2.184 53 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.206 53 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.206 53 G C -0.101 174.882 174.900 0.138 0.000 0.995 53 G CA 0.374 45.588 45.100 0.190 0.000 0.651 53 G HN 0.805 nan 8.290 nan 0.000 0.511 54 D N 0.438 120.913 120.400 0.124 0.000 2.283 54 D HA 0.456 5.095 4.640 -0.001 0.000 0.248 54 D C 1.082 177.438 176.300 0.093 0.000 1.072 54 D CA -0.236 53.827 54.000 0.106 0.000 0.929 54 D CB 1.350 42.222 40.800 0.121 0.000 1.182 54 D HN 0.262 nan 8.370 nan 0.000 0.433 55 I N 0.978 121.593 120.570 0.075 0.000 2.692 55 I HA 0.002 4.172 4.170 -0.001 0.000 0.284 55 I C 0.060 176.260 176.117 0.139 0.000 1.159 55 I CA 0.099 61.443 61.300 0.072 0.000 1.423 55 I CB 0.334 38.353 38.000 0.032 0.000 1.380 55 I HN 0.170 nan 8.210 nan 0.000 0.580 56 F N 4.957 124.901 119.950 -0.010 0.000 2.449 56 F HA 0.223 4.750 4.527 -0.001 0.000 0.342 56 F C 1.217 177.004 175.800 -0.023 0.000 1.127 56 F CA -0.611 57.367 58.000 -0.036 0.000 0.975 56 F CB 1.593 40.575 39.000 -0.029 0.000 1.146 56 F HN 0.540 nan 8.300 nan 0.000 0.444 57 S N 3.471 118.869 115.700 -0.504 0.000 2.423 57 S HA -0.141 4.329 4.470 -0.001 0.000 0.231 57 S C 1.077 175.473 174.600 -0.340 0.000 1.014 57 S CA 1.159 59.156 58.200 -0.338 0.000 0.965 57 S CB -0.583 62.432 63.200 -0.309 0.000 0.785 57 S HN 0.883 nan 8.310 nan 0.000 0.495 58 N N 0.720 119.006 118.700 -0.691 0.000 2.735 58 N HA -0.192 4.548 4.740 -0.001 0.000 0.248 58 N C 0.862 176.229 175.510 -0.238 0.000 1.083 58 N CA 0.931 53.771 53.050 -0.349 0.000 0.703 58 N CB -1.871 36.507 38.487 -0.182 0.000 1.005 58 N HN 0.395 nan 8.380 nan 0.000 0.550 59 R N 0.228 120.561 120.500 -0.278 0.000 2.120 59 R HA -0.007 4.333 4.340 -0.001 0.000 0.234 59 R C 1.500 177.736 176.300 -0.108 0.000 1.123 59 R CA 2.074 58.074 56.100 -0.166 0.000 0.975 59 R CB -0.497 29.697 30.300 -0.177 0.000 0.866 59 R HN 0.686 nan 8.270 nan 0.000 0.446 60 E N -1.250 118.896 120.200 -0.091 0.000 2.482 60 E HA 0.103 4.452 4.350 -0.001 0.000 0.196 60 E C 1.054 177.638 176.600 -0.026 0.000 1.047 60 E CA 0.427 56.809 56.400 -0.031 0.000 0.869 60 E CB 0.062 29.774 29.700 0.019 0.000 0.836 60 E HN 0.684 nan 8.360 nan 0.000 0.520 61 G N 2.327 111.092 108.800 -0.059 0.000 2.249 61 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.273 61 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.273 61 G C 0.675 175.521 174.900 -0.089 0.000 1.036 61 G CA 0.774 45.827 45.100 -0.078 0.000 0.824 61 G HN 0.275 nan 8.290 nan 0.000 0.504 62 K N -1.166 119.189 120.400 -0.075 0.000 2.296 62 K HA 0.204 4.523 4.320 -0.001 0.000 0.200 62 K C 1.238 177.656 176.600 -0.303 0.000 1.048 62 K CA 0.460 56.717 56.287 -0.050 0.000 0.966 62 K CB 0.245 32.871 32.500 0.209 0.000 0.754 62 K HN 0.465 nan 8.250 nan 0.000 0.466 63 L N 2.585 123.463 121.223 -0.574 0.000 2.334 63 L HA 0.284 4.623 4.340 -0.001 0.000 0.275 63 L C -2.247 174.304 176.870 -0.532 0.000 1.036 63 L CA -2.595 51.653 54.840 -0.987 0.000 0.807 63 L CB 0.984 41.935 42.059 -1.846 0.000 1.231 63 L HN -0.117 nan 8.230 nan 0.000 0.438 64 P HA 0.059 nan 4.420 nan 0.000 0.267 64 P C -0.282 177.147 177.300 0.215 0.000 1.209 64 P CA -0.007 63.095 63.100 0.003 0.000 0.763 64 P CB 0.691 32.444 31.700 0.089 0.000 0.816 65 G N 2.534 111.409 108.800 0.126 0.000 2.488 65 G HA2 0.631 4.590 3.960 -0.001 0.000 0.318 65 G HA3 0.631 4.590 3.960 -0.001 0.000 0.318 65 G C -1.003 173.948 174.900 0.085 0.000 1.188 65 G CA -0.550 44.645 45.100 0.160 0.000 0.944 65 G HN 0.591 nan 8.290 nan 0.000 0.495 66 K N -0.712 119.715 120.400 0.044 0.000 2.598 66 K HA 0.386 4.705 4.320 -0.001 0.000 0.271 66 K C -0.196 176.389 176.600 -0.025 0.000 0.947 66 K CA -0.621 55.665 56.287 -0.001 0.000 0.854 66 K CB 1.498 33.985 32.500 -0.021 0.000 1.401 66 K HN 0.766 nan 8.250 nan 0.000 0.415 67 S N 1.337 117.020 115.700 -0.027 0.000 2.549 67 S HA 0.384 4.854 4.470 -0.001 0.000 0.283 67 S C 1.044 175.609 174.600 -0.058 0.000 1.320 67 S CA 0.702 58.880 58.200 -0.035 0.000 1.058 67 S CB 0.726 63.909 63.200 -0.028 0.000 0.882 67 S HN 1.283 nan 8.310 nan 0.000 0.498 68 G N 1.995 110.756 108.800 -0.064 0.000 2.184 68 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.264 68 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.264 68 G C 0.084 174.904 174.900 -0.134 0.000 0.975 68 G CA 0.401 45.450 45.100 -0.085 0.000 0.642 68 G HN 1.008 nan 8.290 nan 0.000 0.536 69 R N 1.253 121.663 120.500 -0.150 0.000 2.221 69 R HA 0.536 4.875 4.340 -0.001 0.000 0.327 69 R C 0.265 176.392 176.300 -0.288 0.000 1.033 69 R CA 0.435 56.378 56.100 -0.262 0.000 0.887 69 R CB 0.505 30.631 30.300 -0.290 0.000 1.057 69 R HN 0.320 nan 8.270 nan 0.000 0.455 70 T N 0.717 115.048 114.554 -0.372 0.000 2.888 70 T HA 0.465 4.814 4.350 -0.001 0.000 0.284 70 T C -0.686 173.725 174.700 -0.481 0.000 1.017 70 T CA -0.751 61.176 62.100 -0.288 0.000 1.022 70 T CB 1.049 69.809 68.868 -0.179 0.000 1.013 70 T HN 0.531 nan 8.240 nan 0.000 0.465 71 W N 1.058 122.273 121.300 -0.143 0.000 2.551 71 W HA 0.710 5.369 4.660 -0.001 0.000 0.330 71 W C 0.687 177.076 176.519 -0.216 0.000 1.063 71 W CA -0.921 56.319 57.345 -0.174 0.000 1.222 71 W CB 1.605 31.030 29.460 -0.057 0.000 1.349 71 W HN 0.541 nan 8.180 nan 0.000 0.536 72 R N 1.265 121.619 120.500 -0.243 0.000 2.867 72 R HA 0.502 4.841 4.340 -0.001 0.000 0.268 72 R C -0.723 175.350 176.300 -0.378 0.000 1.014 72 R CA -1.127 54.743 56.100 -0.384 0.000 0.946 72 R CB 2.623 32.553 30.300 -0.616 0.000 1.208 72 R HN 0.633 nan 8.270 nan 0.000 0.477 73 E N 0.288 120.449 120.200 -0.065 0.000 2.410 73 E HA 0.832 5.181 4.350 -0.001 0.000 0.269 73 E C -1.622 175.118 176.600 0.233 0.000 0.937 73 E CA -1.260 55.212 56.400 0.119 0.000 0.793 73 E CB 2.232 32.028 29.700 0.160 0.000 1.314 73 E HN 0.556 nan 8.360 nan 0.000 0.447 74 A N 1.409 124.368 122.820 0.231 0.000 2.547 74 A HA 0.458 4.777 4.320 -0.001 0.000 0.297 74 A C -1.690 175.987 177.584 0.154 0.000 1.056 74 A CA -0.958 51.158 52.037 0.133 0.000 0.688 74 A CB 1.444 20.368 19.000 -0.126 0.000 1.282 74 A HN 0.610 nan 8.150 nan 0.000 0.400 75 D N 1.327 121.846 120.400 0.198 0.000 2.389 75 D HA 0.463 5.103 4.640 -0.001 0.000 0.247 75 D C -0.038 176.331 176.300 0.114 0.000 1.128 75 D CA 0.550 54.623 54.000 0.121 0.000 0.884 75 D CB 0.685 41.513 40.800 0.047 0.000 1.194 75 D HN 0.313 nan 8.370 nan 0.000 0.441 76 I N 2.509 123.041 120.570 -0.062 0.000 2.530 76 I HA 0.188 4.357 4.170 -0.001 0.000 0.297 76 I C 0.412 176.413 176.117 -0.193 0.000 1.011 76 I CA -0.538 60.618 61.300 -0.240 0.000 1.107 76 I CB 1.627 39.148 38.000 -0.799 0.000 1.285 76 I HN 0.364 nan 8.210 nan 0.000 0.436 77 N N 2.776 121.384 118.700 -0.155 0.000 2.800 77 N HA -0.287 4.452 4.740 -0.001 0.000 0.250 77 N C -0.456 175.031 175.510 -0.039 0.000 1.078 77 N CA 0.756 53.745 53.050 -0.101 0.000 0.804 77 N CB -1.715 36.705 38.487 -0.113 0.000 1.135 77 N HN 0.662 nan 8.380 nan 0.000 0.565 78 Y N 1.269 121.504 120.300 -0.108 0.000 2.319 78 Y HA 0.405 4.955 4.550 -0.001 0.000 0.328 78 Y C 1.787 177.630 175.900 -0.096 0.000 1.133 78 Y CA 1.145 59.192 58.100 -0.088 0.000 1.265 78 Y CB 0.788 39.191 38.460 -0.095 0.000 1.218 78 Y HN 0.181 nan 8.280 nan 0.000 0.508 79 T N -0.428 113.543 114.554 -0.972 0.000 3.176 79 T HA 0.336 4.685 4.350 -0.001 0.000 0.259 79 T C -0.019 174.135 174.700 -0.911 0.000 0.978 79 T CA 0.401 62.098 62.100 -0.672 0.000 1.050 79 T CB -0.267 68.400 68.868 -0.335 0.000 1.136 79 T HN 0.692 nan 8.240 nan 0.000 0.465 80 S N -0.607 114.489 115.700 -1.006 0.000 2.595 80 S HA 0.668 5.137 4.470 -0.001 0.000 0.270 80 S C 0.171 174.642 174.600 -0.215 0.000 1.145 80 S CA -0.117 57.778 58.200 -0.509 0.000 0.825 80 S CB 1.182 64.255 63.200 -0.211 0.000 1.107 80 S HN 1.778 nan 8.310 nan 0.000 0.461 81 G N 0.585 109.411 108.800 0.043 0.000 2.568 81 G HA2 0.000 3.960 3.960 -0.001 0.000 0.222 81 G HA3 0.000 3.960 3.960 -0.001 0.000 0.222 81 G C -0.579 174.431 174.900 0.183 0.000 1.321 81 G CA -0.370 44.783 45.100 0.088 0.000 0.893 81 G HN 1.166 nan 8.290 nan 0.000 0.569 82 F N 1.637 121.731 119.950 0.241 0.000 2.539 82 F HA 0.427 4.953 4.527 -0.001 0.000 0.340 82 F C 1.909 177.907 175.800 0.331 0.000 1.185 82 F CA 0.415 58.571 58.000 0.260 0.000 1.333 82 F CB 0.409 39.516 39.000 0.179 0.000 1.152 82 F HN 0.470 nan 8.300 nan 0.000 0.602 83 R N 1.565 122.339 120.500 0.457 0.000 2.643 83 R HA 0.058 4.397 4.340 -0.001 0.000 0.270 83 R C 0.148 176.644 176.300 0.327 0.000 1.061 83 R CA -0.415 55.874 56.100 0.315 0.000 1.107 83 R CB 0.246 30.676 30.300 0.216 0.000 0.999 83 R HN 0.702 nan 8.270 nan 0.000 0.460 84 N N -0.701 118.147 118.700 0.246 0.000 2.531 84 N HA 0.026 4.765 4.740 -0.001 0.000 0.301 84 N C 0.139 175.624 175.510 -0.042 0.000 1.310 84 N CA -0.475 52.657 53.050 0.136 0.000 0.949 84 N CB 0.288 38.836 38.487 0.102 0.000 1.111 84 N HN 0.437 nan 8.380 nan 0.000 0.565 85 S N -3.189 112.390 115.700 -0.203 0.000 2.554 85 S HA 0.222 4.691 4.470 -0.001 0.000 0.226 85 S C -0.824 173.512 174.600 -0.440 0.000 0.980 85 S CA -0.606 57.200 58.200 -0.657 0.000 0.939 85 S CB -0.457 62.426 63.200 -0.527 0.000 0.832 85 S HN 0.466 nan 8.310 nan 0.000 0.486 86 D N 2.883 123.162 120.400 -0.201 0.000 2.274 86 D HA 0.493 5.133 4.640 -0.001 0.000 0.239 86 D C 0.023 176.283 176.300 -0.065 0.000 1.104 86 D CA -0.167 53.797 54.000 -0.060 0.000 0.840 86 D CB 0.867 41.649 40.800 -0.032 0.000 1.100 86 D HN 0.160 nan 8.370 nan 0.000 0.477 87 R N 1.698 122.230 120.500 0.053 0.000 2.651 87 R HA 0.516 4.856 4.340 -0.001 0.000 0.278 87 R C -0.644 175.884 176.300 0.381 0.000 1.010 87 R CA -0.865 55.306 56.100 0.117 0.000 0.896 87 R CB 2.185 32.487 30.300 0.004 0.000 1.211 87 R HN 0.449 nan 8.270 nan 0.000 0.456 88 I N 2.743 123.523 120.570 0.351 0.000 2.336 88 I HA 0.272 4.442 4.170 -0.001 0.000 0.292 88 I C -0.857 175.501 176.117 0.402 0.000 0.991 88 I CA -0.791 60.779 61.300 0.450 0.000 1.227 88 I CB 0.726 38.971 38.000 0.407 0.000 1.366 88 I HN 0.262 nan 8.210 nan 0.000 0.466 89 L N 9.102 130.562 121.223 0.395 0.000 2.287 89 L HA 0.434 4.774 4.340 -0.001 0.000 0.287 89 L C -1.004 176.195 176.870 0.548 0.000 1.022 89 L CA -0.599 54.418 54.840 0.294 0.000 0.814 89 L CB 1.086 43.136 42.059 -0.015 0.000 1.217 89 L HN 0.603 nan 8.230 nan 0.000 0.420 90 Y N 0.875 121.429 120.300 0.424 0.000 2.477 90 Y HA 0.712 5.261 4.550 -0.001 0.000 0.347 90 Y C 0.044 175.930 175.900 -0.023 0.000 0.981 90 Y CA -1.222 57.056 58.100 0.295 0.000 1.033 90 Y CB 1.281 39.898 38.460 0.260 0.000 1.245 90 Y HN 0.553 nan 8.280 nan 0.000 0.455 91 S N 0.399 115.840 115.700 -0.433 0.000 2.730 91 S HA 0.316 4.785 4.470 -0.001 0.000 0.284 91 S C 0.831 174.939 174.600 -0.820 0.000 1.153 91 S CA -0.188 57.428 58.200 -0.972 0.000 0.995 91 S CB 1.146 63.461 63.200 -1.476 0.000 1.058 91 S HN 1.002 nan 8.310 nan 0.000 0.552 92 S N -0.067 115.149 115.700 -0.807 0.000 2.469 92 S HA -0.107 4.362 4.470 -0.001 0.000 0.238 92 S C 0.682 174.674 174.600 -1.013 0.000 0.998 92 S CA 0.902 58.604 58.200 -0.831 0.000 0.957 92 S CB -0.784 62.112 63.200 -0.507 0.000 0.764 92 S HN 0.885 nan 8.310 nan 0.000 0.514 93 D N -0.761 119.175 120.400 -0.772 0.000 2.525 93 D HA 0.071 4.710 4.640 -0.001 0.000 0.229 93 D C -0.397 175.723 176.300 -0.301 0.000 1.202 93 D CA -0.858 52.839 54.000 -0.505 0.000 0.828 93 D CB -1.416 39.229 40.800 -0.260 0.000 1.008 93 D HN 0.584 nan 8.370 nan 0.000 0.493 94 W N 0.229 121.508 121.300 -0.035 0.000 5.121 94 W HA -0.246 4.414 4.660 -0.000 0.000 0.372 94 W C -0.191 176.364 176.519 0.060 0.000 1.394 94 W CA -0.416 56.953 57.345 0.041 0.000 0.885 94 W CB -2.205 27.287 29.460 0.054 0.000 2.520 94 W HN 0.109 nan 8.180 nan 0.000 1.455 95 L N 0.729 122.030 121.223 0.129 0.000 2.453 95 L HA 0.625 4.965 4.340 -0.001 0.000 0.261 95 L C 0.913 177.995 176.870 0.353 0.000 1.179 95 L CA -0.127 54.846 54.840 0.222 0.000 0.813 95 L CB 0.795 43.006 42.059 0.254 0.000 1.110 95 L HN 0.098 nan 8.230 nan 0.000 0.466 96 A N 2.071 125.083 122.820 0.318 0.000 2.427 96 A HA 0.695 5.014 4.320 -0.001 0.000 0.298 96 A C -1.761 175.928 177.584 0.176 0.000 1.036 96 A CA -0.366 51.883 52.037 0.354 0.000 0.701 96 A CB 1.012 20.165 19.000 0.256 0.000 1.250 96 A HN 0.491 nan 8.150 nan 0.000 0.412 97 Y N 1.039 121.489 120.300 0.250 0.000 2.499 97 Y HA 0.584 5.134 4.550 -0.001 0.000 0.347 97 Y C 0.392 176.395 175.900 0.172 0.000 0.987 97 Y CA -0.671 57.516 58.100 0.145 0.000 1.044 97 Y CB 2.334 40.794 38.460 0.000 0.000 1.245 97 Y HN 0.770 nan 8.280 nan 0.000 0.461 98 K N 0.046 120.541 120.400 0.159 0.000 2.267 98 K HA 0.818 5.137 4.320 -0.001 0.000 0.246 98 K C -1.134 175.514 176.600 0.079 0.000 0.954 98 K CA -0.746 55.549 56.287 0.014 0.000 0.824 98 K CB 2.294 34.366 32.500 -0.714 0.000 1.167 98 K HN 0.596 nan 8.250 nan 0.000 0.431 99 T N 0.037 114.623 114.554 0.053 0.000 2.893 99 T HA 0.310 4.659 4.350 -0.001 0.000 0.293 99 T C -0.058 174.591 174.700 -0.085 0.000 1.027 99 T CA -0.411 61.587 62.100 -0.169 0.000 0.988 99 T CB 1.439 70.018 68.868 -0.482 0.000 1.043 99 T HN 0.802 nan 8.240 nan 0.000 0.461 100 T N -0.227 114.247 114.554 -0.134 0.000 3.111 100 T HA 0.264 4.614 4.350 -0.001 0.000 0.284 100 T C -0.030 174.583 174.700 -0.145 0.000 0.983 100 T CA -0.078 61.981 62.100 -0.068 0.000 0.900 100 T CB -0.079 68.785 68.868 -0.005 0.000 1.132 100 T HN 0.632 nan 8.240 nan 0.000 0.531 101 D N 0.154 120.426 120.400 -0.213 0.000 2.895 101 D HA 0.132 4.771 4.640 -0.001 0.000 0.350 101 D C -0.007 176.216 176.300 -0.129 0.000 1.389 101 D CA -0.730 53.181 54.000 -0.148 0.000 0.812 101 D CB -0.990 39.756 40.800 -0.090 0.000 1.164 101 D HN 0.294 nan 8.370 nan 0.000 0.455 102 H N 0.677 119.579 119.070 -0.280 0.000 2.756 102 H HA -0.242 4.313 4.556 -0.001 0.000 0.315 102 H C -0.331 174.828 175.328 -0.282 0.000 1.210 102 H CA 1.102 56.931 56.048 -0.365 0.000 1.150 102 H CB -1.884 27.843 29.762 -0.060 0.000 1.463 102 H HN 0.470 nan 8.280 nan 0.000 0.427 103 Y N -2.980 117.230 120.300 -0.151 0.000 4.490 103 Y HA -0.356 4.194 4.550 -0.001 0.000 0.233 103 Y C 1.702 177.435 175.900 -0.278 0.000 1.101 103 Y CA 1.307 59.241 58.100 -0.277 0.000 2.010 103 Y CB -2.154 36.432 38.460 0.210 0.000 1.622 103 Y HN 0.485 nan 8.280 nan 0.000 0.675 104 Q N 0.081 119.774 119.800 -0.177 0.000 2.089 104 Q HA 0.034 4.373 4.340 -0.001 0.000 0.195 104 Q C 1.091 176.983 176.000 -0.181 0.000 0.963 104 Q CA 1.579 57.329 55.803 -0.088 0.000 0.834 104 Q CB 0.352 29.071 28.738 -0.031 0.000 0.906 104 Q HN 0.608 nan 8.270 nan 0.000 0.452 105 T N -2.023 112.322 114.554 -0.349 0.000 2.906 105 T HA 0.651 5.000 4.350 -0.001 0.000 0.295 105 T C -0.821 173.556 174.700 -0.538 0.000 1.061 105 T CA -0.770 61.167 62.100 -0.272 0.000 1.000 105 T CB 1.390 70.190 68.868 -0.113 0.000 1.103 105 T HN -0.066 nan 8.240 nan 0.000 0.486 106 F N -0.079 119.880 119.950 0.015 0.000 2.603 106 F HA 0.745 5.271 4.527 -0.001 0.000 0.317 106 F C 0.301 176.155 175.800 0.090 0.000 1.066 106 F CA -0.723 57.307 58.000 0.049 0.000 0.941 106 F CB 2.880 41.907 39.000 0.046 0.000 1.291 106 F HN 0.675 nan 8.300 nan 0.000 0.472 107 T N 0.923 115.655 114.554 0.297 0.000 2.921 107 T HA 0.253 4.603 4.350 -0.001 0.000 0.297 107 T C -0.926 173.728 174.700 -0.076 0.000 1.013 107 T CA -0.986 61.181 62.100 0.111 0.000 0.990 107 T CB 1.794 70.645 68.868 -0.028 0.000 1.023 107 T HN 0.484 nan 8.240 nan 0.000 0.447 108 K N 3.190 123.415 120.400 -0.291 0.000 2.379 108 K HA 0.277 4.597 4.320 -0.001 0.000 0.284 108 K C 0.803 177.181 176.600 -0.370 0.000 1.044 108 K CA -0.109 55.719 56.287 -0.765 0.000 0.974 108 K CB 0.183 32.347 32.500 -0.559 0.000 0.962 108 K HN 0.736 nan 8.250 nan 0.000 0.474 109 I N 0.226 120.596 120.570 -0.334 0.000 4.403 109 I HA 0.299 4.468 4.170 -0.001 0.000 0.331 109 I C 0.086 176.155 176.117 -0.080 0.000 1.327 109 I CA -0.614 60.595 61.300 -0.151 0.000 1.175 109 I CB 0.442 38.379 38.000 -0.105 0.000 1.165 109 I HN 0.313 nan 8.210 nan 0.000 0.413 110 R N 0.000 120.453 120.500 -0.078 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.102 56.100 0.003 0.000 0.921 110 R CB 0.000 30.341 30.300 0.068 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535