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 1ytj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFHLWKRPV VTAHIEGQPV EVLLDTGADD SIVTGIELGP HYTPKIVGGI DATA SEQUENCE GGFINTKEYK NVEVEVLGKR IKGTIMTGDT PINIFGRNLL TALGMSLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.239 177.300 -0.102 0.000 1.155 1 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 1 P CB 0.000 31.633 31.700 -0.112 0.000 0.726 2 Q N -0.609 119.076 119.800 -0.191 0.000 2.633 2 Q HA 0.700 5.053 4.340 0.021 0.000 0.289 2 Q C -1.728 174.071 176.000 -0.335 0.000 0.940 2 Q CA -0.894 54.801 55.803 -0.179 0.000 0.785 2 Q CB 1.306 29.929 28.738 -0.191 0.000 1.467 2 Q HN 0.198 nan 8.270 nan 0.000 0.401 3 F N 0.633 120.509 119.950 -0.123 0.000 2.469 3 F HA 0.479 4.991 4.527 -0.025 0.000 0.332 3 F C 0.318 176.018 175.800 -0.167 0.000 1.103 3 F CA -0.564 57.401 58.000 -0.058 0.000 0.979 3 F CB 1.454 40.439 39.000 -0.024 0.000 1.137 3 F HN 0.387 nan 8.300 nan 0.000 0.463 4 H N 3.427 122.615 119.070 0.196 0.000 2.472 4 H HA 0.376 4.976 4.556 0.072 0.000 0.335 4 H C 0.131 175.459 175.328 0.000 0.000 1.136 4 H CA -0.434 55.672 56.048 0.096 0.000 1.264 4 H CB 2.128 32.014 29.762 0.207 0.000 1.486 4 H HN 0.574 nan 8.280 nan 0.000 0.517 5 L N 2.101 123.231 121.223 -0.155 0.000 2.928 5 L HA 0.079 4.432 4.340 0.021 0.000 0.236 5 L C 0.704 177.426 176.870 -0.246 0.000 1.290 5 L CA -0.056 54.676 54.840 -0.180 0.000 1.099 5 L CB -0.254 41.685 42.059 -0.199 0.000 1.437 5 L HN 0.592 nan 8.230 nan 0.000 0.493 6 W N -0.267 121.094 121.300 0.103 0.000 2.523 6 W HA 0.042 4.723 4.660 0.034 0.000 0.278 6 W C 1.264 177.816 176.519 0.056 0.000 1.236 6 W CA -0.068 57.317 57.345 0.067 0.000 1.306 6 W CB 0.423 29.917 29.460 0.057 0.000 1.101 6 W HN -0.086 nan 8.180 nan 0.000 0.577 7 K N 0.645 121.200 120.400 0.257 0.000 2.238 7 K HA 0.372 4.705 4.320 0.021 0.000 0.239 7 K C -0.095 176.568 176.600 0.104 0.000 0.987 7 K CA -1.101 55.286 56.287 0.166 0.000 0.857 7 K CB 1.069 33.668 32.500 0.165 0.000 1.154 7 K HN -0.173 nan 8.250 nan 0.000 0.439 8 R N 1.953 122.490 120.500 0.062 0.000 2.570 8 R HA 0.045 4.398 4.340 0.021 0.000 0.277 8 R C -1.804 174.503 176.300 0.012 0.000 1.039 8 R CA -1.025 55.084 56.100 0.015 0.000 1.065 8 R CB -0.051 30.248 30.300 -0.003 0.000 0.964 8 R HN 0.273 nan 8.270 nan 0.000 0.428 9 P HA 0.064 nan 4.420 nan 0.000 0.252 9 P C -0.789 176.376 177.300 -0.223 0.000 1.727 9 P CA 0.031 63.000 63.100 -0.219 0.000 1.134 9 P CB 0.379 31.791 31.700 -0.480 0.000 1.876 10 V N 4.251 124.131 119.914 -0.057 0.000 2.472 10 V HA 0.411 4.544 4.120 0.021 0.000 0.290 10 V C 0.795 176.893 176.094 0.008 0.000 1.037 10 V CA -0.510 61.754 62.300 -0.060 0.000 0.908 10 V CB 1.875 33.680 31.823 -0.030 0.000 0.985 10 V HN 0.368 nan 8.190 nan 0.000 0.454 11 V N 1.598 121.480 119.914 -0.052 0.000 3.160 11 V HA 0.716 4.849 4.120 0.021 0.000 0.310 11 V C -0.260 175.786 176.094 -0.079 0.000 1.181 11 V CA -0.706 61.596 62.300 0.003 0.000 1.047 11 V CB 2.064 33.925 31.823 0.063 0.000 1.068 11 V HN 0.673 nan 8.190 nan 0.000 0.441 12 T N 1.911 116.442 114.554 -0.039 0.000 2.837 12 T HA 0.806 5.169 4.350 0.021 0.000 0.285 12 T C 0.030 174.698 174.700 -0.053 0.000 0.984 12 T CA 0.336 62.393 62.100 -0.071 0.000 1.049 12 T CB 1.238 70.090 68.868 -0.027 0.000 0.947 12 T HN 1.378 nan 8.240 nan 0.000 0.472 13 A N 2.655 125.408 122.820 -0.111 0.000 2.386 13 A HA 0.746 5.078 4.320 0.021 0.000 0.308 13 A C -1.276 176.265 177.584 -0.073 0.000 1.128 13 A CA -0.799 51.245 52.037 0.010 0.000 0.789 13 A CB 0.872 19.891 19.000 0.033 0.000 1.325 13 A HN 0.908 nan 8.150 nan 0.000 0.437 14 H N 0.703 119.817 119.070 0.073 0.000 2.587 14 H HA 0.482 5.050 4.556 0.020 0.000 0.325 14 H C -0.652 174.719 175.328 0.072 0.000 1.012 14 H CA -0.381 55.699 56.048 0.054 0.000 1.213 14 H CB 1.062 30.847 29.762 0.038 0.000 1.431 14 H HN 0.386 nan 8.280 nan 0.000 0.492 15 I N 3.143 123.773 120.570 0.101 0.000 2.307 15 I HA 0.123 4.306 4.170 0.021 0.000 0.289 15 I C 0.274 176.421 176.117 0.051 0.000 1.021 15 I CA -0.473 60.876 61.300 0.082 0.000 1.224 15 I CB 0.823 38.857 38.000 0.057 0.000 1.376 15 I HN 0.739 nan 8.210 nan 0.000 0.470 16 E N 5.109 125.339 120.200 0.050 0.000 2.269 16 E HA -0.271 4.092 4.350 0.021 0.000 0.223 16 E C 1.268 177.898 176.600 0.050 0.000 1.244 16 E CA 0.975 57.394 56.400 0.031 0.000 0.713 16 E CB -1.234 28.461 29.700 -0.008 0.000 1.178 16 E HN 1.160 nan 8.360 nan 0.000 0.370 17 G N -0.259 108.601 108.800 0.100 0.000 2.320 17 G HA2 -0.381 3.592 3.960 0.021 0.000 0.242 17 G HA3 -0.381 3.592 3.960 0.021 0.000 0.242 17 G C 0.265 175.272 174.900 0.178 0.000 1.033 17 G CA 0.488 45.670 45.100 0.136 0.000 0.620 17 G HN 0.378 nan 8.290 nan 0.000 0.517 18 Q N 2.555 122.401 119.800 0.076 0.000 2.293 18 Q HA 0.386 4.739 4.340 0.021 0.000 0.263 18 Q C -2.239 173.687 176.000 -0.124 0.000 1.002 18 Q CA -1.429 54.377 55.803 0.005 0.000 0.910 18 Q CB 1.340 30.069 28.738 -0.014 0.000 1.185 18 Q HN 0.378 nan 8.270 nan 0.000 0.401 19 P HA 0.042 nan 4.420 nan 0.000 0.271 19 P C -0.910 176.245 177.300 -0.242 0.000 1.220 19 P CA 0.111 62.920 63.100 -0.485 0.000 0.768 19 P CB 1.103 32.588 31.700 -0.358 0.000 0.848 20 V N 3.389 123.168 119.914 -0.225 0.000 2.851 20 V HA 0.255 4.388 4.120 0.021 0.000 0.307 20 V C -0.560 175.439 176.094 -0.159 0.000 1.129 20 V CA -0.770 61.445 62.300 -0.142 0.000 0.932 20 V CB 2.401 34.166 31.823 -0.095 0.000 1.024 20 V HN 0.455 nan 8.190 nan 0.000 0.426 21 E N 3.768 123.889 120.200 -0.131 0.000 2.200 21 E HA 0.524 4.887 4.350 0.021 0.000 0.283 21 E C -0.829 175.662 176.600 -0.182 0.000 1.015 21 E CA -0.283 56.032 56.400 -0.140 0.000 0.819 21 E CB 1.945 31.591 29.700 -0.090 0.000 1.081 21 E HN 0.657 nan 8.360 nan 0.000 0.397 22 V N 1.328 121.074 119.914 -0.281 0.000 2.769 22 V HA 0.540 4.672 4.120 0.021 0.000 0.312 22 V C -0.689 175.227 176.094 -0.295 0.000 1.061 22 V CA -1.207 60.868 62.300 -0.375 0.000 0.931 22 V CB 1.604 32.890 31.823 -0.895 0.000 1.010 22 V HN 0.469 nan 8.190 nan 0.000 0.433 23 L N 4.885 125.985 121.223 -0.204 0.000 2.275 23 L HA 0.591 4.944 4.340 0.021 0.000 0.288 23 L C -0.427 176.358 176.870 -0.143 0.000 1.046 23 L CA -0.239 54.507 54.840 -0.155 0.000 0.805 23 L CB 0.975 42.978 42.059 -0.094 0.000 1.193 23 L HN 0.734 nan 8.230 nan 0.000 0.426 24 L N 5.204 126.314 121.223 -0.188 0.000 2.325 24 L HA 0.317 4.670 4.340 0.021 0.000 0.284 24 L C -0.281 176.526 176.870 -0.106 0.000 1.089 24 L CA 0.004 54.760 54.840 -0.140 0.000 0.836 24 L CB 0.255 42.145 42.059 -0.281 0.000 1.184 24 L HN 0.594 nan 8.230 nan 0.000 0.444 25 D N 2.028 122.408 120.400 -0.034 0.000 2.414 25 D HA 0.114 4.766 4.640 0.021 0.000 0.232 25 D C 1.154 177.444 176.300 -0.017 0.000 1.070 25 D CA -0.352 53.630 54.000 -0.030 0.000 0.839 25 D CB 1.723 42.518 40.800 -0.008 0.000 1.079 25 D HN 0.596 nan 8.370 nan 0.000 0.521 26 T N -0.005 114.531 114.554 -0.030 0.000 3.035 26 T HA 0.040 4.403 4.350 0.021 0.000 0.268 26 T C 1.549 176.240 174.700 -0.014 0.000 1.109 26 T CA 0.576 62.664 62.100 -0.019 0.000 1.119 26 T CB 0.121 68.974 68.868 -0.025 0.000 0.900 26 T HN 0.320 nan 8.240 nan 0.000 0.503 27 G N 0.491 109.282 108.800 -0.015 0.000 3.189 27 G HA2 0.550 4.523 3.960 0.021 0.000 0.225 27 G HA3 0.550 4.523 3.960 0.021 0.000 0.225 27 G C 0.352 175.251 174.900 -0.002 0.000 1.159 27 G CA -0.033 45.061 45.100 -0.011 0.000 0.763 27 G HN 0.786 nan 8.290 nan 0.000 0.549 28 A N 0.272 123.094 122.820 0.003 0.000 2.292 28 A HA 0.548 4.881 4.320 0.021 0.000 0.319 28 A C 0.608 178.198 177.584 0.009 0.000 1.206 28 A CA -0.503 51.541 52.037 0.012 0.000 0.835 28 A CB 0.912 19.926 19.000 0.024 0.000 1.164 28 A HN 0.062 nan 8.150 nan 0.000 0.505 29 D N 0.726 121.130 120.400 0.007 0.000 2.234 29 D HA 0.009 4.662 4.640 0.021 0.000 0.205 29 D C -0.074 176.226 176.300 0.000 0.000 0.962 29 D CA 1.272 55.273 54.000 0.002 0.000 0.855 29 D CB 0.309 41.109 40.800 0.000 0.000 0.951 29 D HN 0.615 nan 8.370 nan 0.000 0.500 30 D N -0.454 119.950 120.400 0.007 0.000 2.450 30 D HA 0.363 5.016 4.640 0.021 0.000 0.238 30 D C -0.553 175.759 176.300 0.019 0.000 1.020 30 D CA -0.464 53.539 54.000 0.005 0.000 1.010 30 D CB 1.919 42.725 40.800 0.011 0.000 1.342 30 D HN -0.283 nan 8.370 nan 0.000 0.530 31 S N 0.303 116.012 115.700 0.014 0.000 2.478 31 S HA 0.625 5.107 4.470 0.021 0.000 0.312 31 S C -0.331 174.316 174.600 0.079 0.000 1.094 31 S CA -0.672 57.562 58.200 0.057 0.000 1.081 31 S CB 1.103 64.275 63.200 -0.047 0.000 1.007 31 S HN 0.455 nan 8.310 nan 0.000 0.475 32 I N 2.355 122.991 120.570 0.110 0.000 2.569 32 I HA 0.784 4.966 4.170 0.021 0.000 0.290 32 I C -1.456 174.721 176.117 0.101 0.000 1.088 32 I CA -0.463 60.891 61.300 0.091 0.000 1.047 32 I CB 1.554 39.591 38.000 0.061 0.000 1.237 32 I HN 0.414 nan 8.210 nan 0.000 0.421 33 V N 5.591 125.562 119.914 0.095 0.000 2.914 33 V HA 0.737 4.870 4.120 0.021 0.000 0.314 33 V C -0.137 175.984 176.094 0.045 0.000 1.084 33 V CA -0.307 62.040 62.300 0.078 0.000 0.963 33 V CB 2.336 34.225 31.823 0.111 0.000 1.025 33 V HN 0.911 nan 8.190 nan 0.000 0.432 34 T N 1.135 115.703 114.554 0.023 0.000 2.907 34 T HA 0.620 4.982 4.350 0.021 0.000 0.290 34 T C 0.561 175.259 174.700 -0.002 0.000 1.066 34 T CA 0.577 62.683 62.100 0.010 0.000 1.012 34 T CB 1.321 70.192 68.868 0.005 0.000 1.184 34 T HN 1.891 nan 8.240 nan 0.000 0.522 35 G N 1.268 110.065 108.800 -0.006 0.000 2.198 35 G HA2 -0.176 3.796 3.960 0.021 0.000 0.260 35 G HA3 -0.176 3.796 3.960 0.021 0.000 0.260 35 G C -0.100 174.789 174.900 -0.018 0.000 1.025 35 G CA 0.628 45.721 45.100 -0.013 0.000 0.769 35 G HN 0.776 nan 8.290 nan 0.000 0.507 36 I N -0.704 119.853 120.570 -0.021 0.000 2.865 36 I HA 0.718 4.900 4.170 0.021 0.000 0.302 36 I C 0.000 176.089 176.117 -0.048 0.000 1.140 36 I CA -0.334 60.945 61.300 -0.035 0.000 1.021 36 I CB 2.135 40.114 38.000 -0.035 0.000 1.233 36 I HN 0.265 nan 8.210 nan 0.000 0.427 37 E N 5.946 126.109 120.200 -0.061 0.000 2.187 37 E HA 0.637 4.999 4.350 0.021 0.000 0.268 37 E C -0.679 175.832 176.600 -0.148 0.000 0.896 37 E CA -0.451 55.907 56.400 -0.071 0.000 0.766 37 E CB 1.696 31.380 29.700 -0.027 0.000 1.142 37 E HN 0.696 nan 8.360 nan 0.000 0.408 38 L N 1.265 122.309 121.223 -0.297 0.000 2.966 38 L HA 0.558 4.911 4.340 0.021 0.000 0.262 38 L C 1.190 177.918 176.870 -0.236 0.000 1.165 38 L CA 0.298 54.844 54.840 -0.490 0.000 0.978 38 L CB 0.231 41.588 42.059 -1.169 0.000 1.337 38 L HN 1.070 nan 8.230 nan 0.000 0.563 39 G N 1.663 110.487 108.800 0.041 0.000 2.500 39 G HA2 -0.154 3.819 3.960 0.021 0.000 0.209 39 G HA3 -0.154 3.819 3.960 0.021 0.000 0.209 39 G C -2.496 172.667 174.900 0.440 0.000 1.283 39 G CA -0.119 45.108 45.100 0.213 0.000 0.960 39 G HN -0.035 nan 8.290 nan 0.000 0.528 40 P HA 0.211 nan 4.420 nan 0.000 0.275 40 P C 0.051 177.271 177.300 -0.135 0.000 1.310 40 P CA 0.456 63.640 63.100 0.140 0.000 0.904 40 P CB 0.190 31.847 31.700 -0.072 0.000 1.381 41 H N 0.963 120.162 119.070 0.216 0.000 2.726 41 H HA 0.282 4.850 4.556 0.021 0.000 0.244 41 H C -0.356 175.006 175.328 0.057 0.000 1.669 41 H CA -0.270 55.814 56.048 0.061 0.000 1.293 41 H CB -0.562 29.260 29.762 0.100 0.000 1.640 41 H HN 0.174 nan 8.280 nan 0.000 0.553 42 Y N -1.311 118.925 120.300 -0.106 0.000 2.609 42 Y HA 0.672 5.234 4.550 0.021 0.000 0.342 42 Y C -0.703 175.081 175.900 -0.194 0.000 1.058 42 Y CA -1.512 56.390 58.100 -0.330 0.000 1.055 42 Y CB 1.000 39.019 38.460 -0.735 0.000 1.292 42 Y HN 0.033 nan 8.280 nan 0.000 0.476 43 T N 3.644 118.183 114.554 -0.025 0.000 2.824 43 T HA 0.496 4.858 4.350 0.021 0.000 0.280 43 T C -2.831 171.936 174.700 0.113 0.000 0.995 43 T CA -1.593 60.498 62.100 -0.016 0.000 1.009 43 T CB 1.389 70.240 68.868 -0.027 0.000 0.955 43 T HN 0.425 nan 8.240 nan 0.000 0.452 44 P HA 0.419 nan 4.420 nan 0.000 0.274 44 P C -0.486 176.832 177.300 0.029 0.000 1.231 44 P CA -0.596 62.571 63.100 0.111 0.000 0.790 44 P CB 0.657 32.422 31.700 0.109 0.000 0.951 45 K N 1.390 121.794 120.400 0.007 0.000 2.533 45 K HA 0.579 4.911 4.320 0.021 0.000 0.272 45 K C -0.711 175.882 176.600 -0.012 0.000 0.985 45 K CA -0.706 55.575 56.287 -0.011 0.000 0.876 45 K CB 2.101 34.594 32.500 -0.012 0.000 1.452 45 K HN 0.438 nan 8.250 nan 0.000 0.439 46 I N -1.365 119.184 120.570 -0.035 0.000 2.498 46 I HA 0.588 4.770 4.170 0.021 0.000 0.290 46 I C -0.158 175.946 176.117 -0.021 0.000 1.032 46 I CA -1.106 60.174 61.300 -0.033 0.000 1.073 46 I CB 1.881 39.786 38.000 -0.159 0.000 1.251 46 I HN 0.233 nan 8.210 nan 0.000 0.426 47 V N 1.887 121.825 119.914 0.040 0.000 2.680 47 V HA 1.017 5.150 4.120 0.021 0.000 0.309 47 V C 0.321 176.480 176.094 0.107 0.000 1.052 47 V CA -0.414 61.913 62.300 0.046 0.000 0.908 47 V CB 1.043 32.891 31.823 0.042 0.000 1.001 47 V HN 1.034 nan 8.190 nan 0.000 0.431 48 G N 1.178 110.033 108.800 0.092 0.000 2.412 48 G HA2 0.786 4.759 3.960 0.021 0.000 0.318 48 G HA3 0.786 4.759 3.960 0.021 0.000 0.318 48 G C -0.132 174.816 174.900 0.081 0.000 1.146 48 G CA -0.141 45.039 45.100 0.133 0.000 0.882 48 G HN 1.401 nan 8.290 nan 0.000 0.501 49 G N -0.600 108.244 108.800 0.073 0.000 3.021 49 G HA2 0.436 4.409 3.960 0.021 0.000 0.290 49 G HA3 0.436 4.409 3.960 0.021 0.000 0.290 49 G C 0.774 175.691 174.900 0.029 0.000 1.291 49 G CA -0.566 44.558 45.100 0.040 0.000 0.834 49 G HN 0.377 nan 8.290 nan 0.000 0.564 50 I N 1.073 121.652 120.570 0.014 0.000 2.069 50 I HA -0.127 4.055 4.170 0.021 0.000 0.237 50 I C 2.687 178.804 176.117 0.000 0.000 1.053 50 I CA 2.386 63.690 61.300 0.005 0.000 1.311 50 I CB -1.095 36.904 38.000 -0.002 0.000 1.030 50 I HN 0.554 nan 8.210 nan 0.000 0.398 51 G N -0.615 108.177 108.800 -0.012 0.000 3.262 51 G HA2 0.435 4.408 3.960 0.021 0.000 0.228 51 G HA3 0.435 4.408 3.960 0.021 0.000 0.228 51 G C 0.672 175.539 174.900 -0.055 0.000 1.197 51 G CA 0.654 45.736 45.100 -0.030 0.000 0.819 51 G HN 0.784 nan 8.290 nan 0.000 0.531 52 G N -0.405 108.374 108.800 -0.036 0.000 2.270 52 G HA2 0.400 4.372 3.960 0.021 0.000 0.268 52 G HA3 0.400 4.372 3.960 0.021 0.000 0.268 52 G C -0.737 174.154 174.900 -0.014 0.000 1.312 52 G CA -0.394 44.647 45.100 -0.100 0.000 1.050 52 G HN 0.911 nan 8.290 nan 0.000 0.474 53 F N -0.518 119.430 119.950 -0.003 0.000 2.650 53 F HA 0.912 5.451 4.527 0.020 0.000 0.320 53 F C -0.169 175.629 175.800 -0.003 0.000 1.091 53 F CA -1.539 56.459 58.000 -0.003 0.000 0.962 53 F CB 1.287 40.285 39.000 -0.003 0.000 1.363 53 F HN 0.875 nan 8.300 nan 0.000 0.482 54 I N -0.583 120.168 120.570 0.302 0.000 2.934 54 I HA 0.556 4.739 4.170 0.021 0.000 0.306 54 I C -1.234 174.990 176.117 0.178 0.000 1.110 54 I CA -1.186 60.226 61.300 0.187 0.000 1.019 54 I CB 2.193 40.242 38.000 0.082 0.000 1.227 54 I HN 0.479 nan 8.210 nan 0.000 0.434 55 N N 2.976 121.751 118.700 0.124 0.000 2.458 55 N HA 0.382 5.135 4.740 0.021 0.000 0.270 55 N C -0.420 175.107 175.510 0.030 0.000 1.102 55 N CA -0.014 53.079 53.050 0.072 0.000 0.967 55 N CB 1.550 40.071 38.487 0.057 0.000 1.078 55 N HN 0.881 nan 8.380 nan 0.000 0.471 56 T N -1.338 113.221 114.554 0.007 0.000 2.916 56 T HA 0.522 4.885 4.350 0.021 0.000 0.292 56 T C -0.414 174.239 174.700 -0.077 0.000 1.064 56 T CA -0.992 61.095 62.100 -0.023 0.000 1.011 56 T CB 1.937 70.806 68.868 0.002 0.000 1.152 56 T HN 0.197 nan 8.240 nan 0.000 0.510 57 K N 1.289 121.597 120.400 -0.154 0.000 2.367 57 K HA 0.367 4.700 4.320 0.021 0.000 0.263 57 K C -0.510 175.908 176.600 -0.304 0.000 1.000 57 K CA -0.536 55.540 56.287 -0.351 0.000 0.891 57 K CB 1.760 33.816 32.500 -0.741 0.000 1.117 57 K HN 0.703 nan 8.250 nan 0.000 0.443 58 E N 3.499 123.569 120.200 -0.216 0.000 2.227 58 E HA 0.161 4.524 4.350 0.021 0.000 0.282 58 E C -1.240 175.196 176.600 -0.274 0.000 1.015 58 E CA -0.532 55.783 56.400 -0.141 0.000 0.823 58 E CB 0.643 30.315 29.700 -0.047 0.000 1.081 58 E HN 0.371 nan 8.360 nan 0.000 0.396 59 Y N 2.717 123.062 120.300 0.075 0.000 2.429 59 Y HA 0.389 4.951 4.550 0.020 0.000 0.342 59 Y C 0.259 176.186 175.900 0.045 0.000 1.004 59 Y CA -0.843 57.308 58.100 0.084 0.000 1.075 59 Y CB 1.691 40.194 38.460 0.071 0.000 1.214 59 Y HN 0.276 nan 8.280 nan 0.000 0.455 60 K N 1.159 121.674 120.400 0.192 0.000 2.208 60 K HA 0.288 4.621 4.320 0.021 0.000 0.247 60 K C -0.467 176.188 176.600 0.093 0.000 0.953 60 K CA -1.019 55.329 56.287 0.101 0.000 0.837 60 K CB 1.533 34.068 32.500 0.059 0.000 1.131 60 K HN 0.739 nan 8.250 nan 0.000 0.431 61 N N -0.170 118.560 118.700 0.049 0.000 2.707 61 N HA -0.179 4.573 4.740 0.021 0.000 0.253 61 N C -0.637 174.892 175.510 0.031 0.000 0.998 61 N CA 0.235 53.302 53.050 0.029 0.000 0.751 61 N CB -0.973 37.525 38.487 0.020 0.000 0.920 61 N HN 0.200 nan 8.380 nan 0.000 0.539 62 V N 0.582 120.517 119.914 0.035 0.000 2.775 62 V HA 0.085 4.217 4.120 0.021 0.000 0.299 62 V C 0.851 176.948 176.094 0.004 0.000 1.062 62 V CA -0.145 62.165 62.300 0.017 0.000 1.063 62 V CB 1.219 33.048 31.823 0.011 0.000 0.994 62 V HN 0.307 nan 8.190 nan 0.000 0.483 63 E N 3.475 123.680 120.200 0.008 0.000 2.175 63 E HA 0.643 5.006 4.350 0.021 0.000 0.278 63 E C -1.372 175.250 176.600 0.037 0.000 0.969 63 E CA -0.722 55.688 56.400 0.017 0.000 0.796 63 E CB 1.789 31.500 29.700 0.019 0.000 1.104 63 E HN 0.293 nan 8.360 nan 0.000 0.395 64 V N 2.734 122.673 119.914 0.042 0.000 2.495 64 V HA 0.321 4.454 4.120 0.021 0.000 0.298 64 V C -0.361 175.796 176.094 0.105 0.000 1.031 64 V CA -0.759 61.594 62.300 0.087 0.000 0.871 64 V CB 1.461 33.301 31.823 0.028 0.000 0.988 64 V HN 0.850 nan 8.190 nan 0.000 0.432 65 E N 3.539 123.831 120.200 0.154 0.000 2.191 65 E HA 0.732 5.095 4.350 0.021 0.000 0.263 65 E C -1.868 174.845 176.600 0.187 0.000 0.881 65 E CA -0.402 56.079 56.400 0.135 0.000 0.757 65 E CB 2.259 32.019 29.700 0.101 0.000 1.147 65 E HN 0.519 nan 8.360 nan 0.000 0.414 66 V N 5.665 125.679 119.914 0.165 0.000 3.023 66 V HA 0.215 4.347 4.120 0.021 0.000 0.294 66 V C -0.465 175.714 176.094 0.142 0.000 1.324 66 V CA -0.568 61.839 62.300 0.179 0.000 0.979 66 V CB 1.521 33.505 31.823 0.269 0.000 1.093 66 V HN 0.986 nan 8.190 nan 0.000 0.434 67 L N 6.265 127.564 121.223 0.127 0.000 3.742 67 L HA -0.215 4.137 4.340 0.021 0.000 0.431 67 L C 1.435 178.351 176.870 0.077 0.000 1.220 67 L CA 1.231 56.136 54.840 0.107 0.000 0.863 67 L CB -1.210 40.932 42.059 0.139 0.000 1.751 67 L HN 1.656 nan 8.230 nan 0.000 0.922 68 G N -1.401 107.437 108.800 0.064 0.000 2.179 68 G HA2 -0.288 3.685 3.960 0.021 0.000 0.260 68 G HA3 -0.288 3.685 3.960 0.021 0.000 0.260 68 G C 0.259 175.185 174.900 0.043 0.000 0.977 68 G CA 0.748 45.874 45.100 0.044 0.000 0.641 68 G HN 0.519 nan 8.290 nan 0.000 0.533 69 K N -0.203 120.231 120.400 0.057 0.000 2.395 69 K HA 0.756 5.089 4.320 0.021 0.000 0.247 69 K C -0.516 176.116 176.600 0.053 0.000 0.973 69 K CA -1.114 55.202 56.287 0.048 0.000 0.828 69 K CB 1.941 34.470 32.500 0.048 0.000 1.272 69 K HN 0.088 nan 8.250 nan 0.000 0.439 70 R N 1.944 122.467 120.500 0.038 0.000 2.387 70 R HA 0.514 4.866 4.340 0.021 0.000 0.314 70 R C -0.180 176.136 176.300 0.027 0.000 0.958 70 R CA -0.599 55.522 56.100 0.035 0.000 0.846 70 R CB 1.011 31.324 30.300 0.022 0.000 1.147 70 R HN 0.734 nan 8.270 nan 0.000 0.447 71 I N -0.775 119.809 120.570 0.023 0.000 2.828 71 I HA 0.552 4.735 4.170 0.021 0.000 0.302 71 I C -0.669 175.446 176.117 -0.003 0.000 1.101 71 I CA -1.300 60.004 61.300 0.006 0.000 1.031 71 I CB 2.515 40.513 38.000 -0.004 0.000 1.231 71 I HN 0.388 nan 8.210 nan 0.000 0.427 72 K N 2.880 123.274 120.400 -0.009 0.000 2.207 72 K HA 0.936 5.269 4.320 0.021 0.000 0.255 72 K C -0.456 176.129 176.600 -0.025 0.000 0.941 72 K CA -0.698 55.582 56.287 -0.012 0.000 0.825 72 K CB 2.254 34.753 32.500 -0.002 0.000 1.119 72 K HN 1.012 nan 8.250 nan 0.000 0.430 73 G N 0.494 109.274 108.800 -0.034 0.000 2.548 73 G HA2 0.301 4.274 3.960 0.021 0.000 0.301 73 G HA3 0.301 4.274 3.960 0.021 0.000 0.301 73 G C -1.456 173.425 174.900 -0.032 0.000 1.349 73 G CA -0.815 44.256 45.100 -0.049 0.000 0.792 73 G HN 0.409 nan 8.290 nan 0.000 0.481 74 T N 1.729 116.263 114.554 -0.034 0.000 2.729 74 T HA 0.502 4.865 4.350 0.021 0.000 0.296 74 T C 0.071 174.767 174.700 -0.005 0.000 0.928 74 T CA 0.076 62.178 62.100 0.004 0.000 1.045 74 T CB 0.359 69.227 68.868 0.001 0.000 0.902 74 T HN 0.266 nan 8.240 nan 0.000 0.500 75 I N 3.900 124.509 120.570 0.065 0.000 2.530 75 I HA 0.460 4.642 4.170 0.021 0.000 0.297 75 I C 0.109 176.334 176.117 0.179 0.000 1.011 75 I CA -0.833 60.514 61.300 0.079 0.000 1.107 75 I CB 1.930 39.970 38.000 0.066 0.000 1.285 75 I HN 0.530 nan 8.210 nan 0.000 0.436 76 M N 4.222 123.902 119.600 0.134 0.000 2.578 76 M HA 0.442 4.935 4.480 0.021 0.000 0.321 76 M C -0.127 176.259 176.300 0.143 0.000 1.182 76 M CA -0.626 54.755 55.300 0.135 0.000 0.965 76 M CB 2.461 35.098 32.600 0.061 0.000 1.694 76 M HN 0.645 nan 8.290 nan 0.000 0.461 77 T N -0.911 113.725 114.554 0.137 0.000 2.887 77 T HA 0.950 5.313 4.350 0.021 0.000 0.288 77 T C -0.339 174.380 174.700 0.032 0.000 1.021 77 T CA -0.662 61.494 62.100 0.093 0.000 1.000 77 T CB 2.069 71.008 68.868 0.118 0.000 1.034 77 T HN 0.973 nan 8.240 nan 0.000 0.467 78 G N 0.703 109.517 108.800 0.023 0.000 2.441 78 G HA2 0.409 4.382 3.960 0.021 0.000 0.294 78 G HA3 0.409 4.382 3.960 0.021 0.000 0.294 78 G C -1.735 173.173 174.900 0.012 0.000 1.393 78 G CA -0.798 44.308 45.100 0.010 0.000 0.796 78 G HN 0.756 nan 8.290 nan 0.000 0.494 79 D N 0.542 120.948 120.400 0.010 0.000 2.608 79 D HA 0.411 5.063 4.640 0.021 0.000 0.224 79 D C 0.581 176.885 176.300 0.007 0.000 1.123 79 D CA 0.168 54.171 54.000 0.005 0.000 1.030 79 D CB 0.128 40.928 40.800 0.000 0.000 1.093 79 D HN 0.355 nan 8.370 nan 0.000 0.497 80 T N 1.878 116.438 114.554 0.010 0.000 2.889 80 T HA 0.250 4.612 4.350 0.021 0.000 0.291 80 T C -1.105 173.596 174.700 0.001 0.000 0.995 80 T CA -1.744 60.362 62.100 0.010 0.000 1.092 80 T CB 1.329 70.209 68.868 0.019 0.000 0.954 80 T HN 0.211 nan 8.240 nan 0.000 0.506 81 P HA 0.114 nan 4.420 nan 0.000 0.220 81 P C -0.024 177.270 177.300 -0.010 0.000 1.148 81 P CA 0.719 63.814 63.100 -0.008 0.000 0.803 81 P CB 0.300 31.995 31.700 -0.009 0.000 0.782 82 I N -0.495 120.069 120.570 -0.009 0.000 2.827 82 I HA 0.205 4.388 4.170 0.021 0.000 0.298 82 I C -0.555 175.554 176.117 -0.013 0.000 1.235 82 I CA -0.888 60.402 61.300 -0.017 0.000 1.021 82 I CB 2.180 40.167 38.000 -0.021 0.000 1.259 82 I HN -0.299 nan 8.210 nan 0.000 0.427 83 N N 6.422 125.107 118.700 -0.025 0.000 2.497 83 N HA 0.515 5.268 4.740 0.021 0.000 0.271 83 N C -0.789 174.712 175.510 -0.014 0.000 1.142 83 N CA -0.112 52.932 53.050 -0.011 0.000 0.965 83 N CB 1.087 39.552 38.487 -0.035 0.000 1.077 83 N HN 0.525 nan 8.380 nan 0.000 0.462 84 I N -1.816 118.787 120.570 0.055 0.000 2.608 84 I HA 0.550 4.732 4.170 0.021 0.000 0.295 84 I C -1.228 175.061 176.117 0.287 0.000 1.049 84 I CA -0.878 60.470 61.300 0.080 0.000 1.063 84 I CB 1.522 39.554 38.000 0.054 0.000 1.248 84 I HN 0.002 nan 8.210 nan 0.000 0.424 85 F N 3.976 123.907 119.950 -0.032 0.000 2.385 85 F HA 0.715 5.250 4.527 0.014 0.000 0.360 85 F C 0.889 176.671 175.800 -0.031 0.000 1.122 85 F CA -1.022 56.962 58.000 -0.025 0.000 1.090 85 F CB 1.497 40.479 39.000 -0.030 0.000 1.150 85 F HN 0.728 nan 8.300 nan 0.000 0.472 86 G N 3.418 112.284 108.800 0.110 0.000 2.583 86 G HA2 0.286 4.259 3.960 0.021 0.000 0.280 86 G HA3 0.286 4.259 3.960 0.021 0.000 0.280 86 G C 0.902 175.813 174.900 0.018 0.000 1.376 86 G CA -0.629 44.499 45.100 0.047 0.000 1.043 86 G HN 0.575 nan 8.290 nan 0.000 0.538 87 R N 0.245 120.747 120.500 0.005 0.000 2.237 87 R HA -0.098 4.255 4.340 0.021 0.000 0.219 87 R C 2.336 178.627 176.300 -0.015 0.000 1.080 87 R CA 1.179 57.278 56.100 -0.002 0.000 0.995 87 R CB -0.091 30.209 30.300 -0.001 0.000 0.875 87 R HN 0.652 nan 8.270 nan 0.000 0.462 88 N N 1.222 119.904 118.700 -0.030 0.000 2.120 88 N HA -0.190 4.563 4.740 0.021 0.000 0.188 88 N C 1.644 177.110 175.510 -0.072 0.000 1.024 88 N CA 1.454 54.476 53.050 -0.046 0.000 0.852 88 N CB -0.419 38.037 38.487 -0.053 0.000 1.003 88 N HN 0.260 nan 8.380 nan 0.000 0.424 89 L N 0.178 121.331 121.223 -0.117 0.000 2.162 89 L HA 0.138 4.491 4.340 0.021 0.000 0.205 89 L C 2.531 179.371 176.870 -0.049 0.000 1.086 89 L CA 0.279 55.025 54.840 -0.157 0.000 0.778 89 L CB -0.294 41.513 42.059 -0.420 0.000 0.928 89 L HN 0.038 nan 8.230 nan 0.000 0.446 90 L N -0.162 121.061 121.223 -0.001 0.000 2.131 90 L HA -0.181 4.171 4.340 0.021 0.000 0.210 90 L C 2.819 179.702 176.870 0.021 0.000 1.092 90 L CA 1.822 56.682 54.840 0.033 0.000 0.759 90 L CB -1.288 40.790 42.059 0.031 0.000 0.903 90 L HN 0.459 nan 8.230 nan 0.000 0.435 91 T N -2.268 112.289 114.554 0.005 0.000 2.821 91 T HA -0.091 4.271 4.350 0.021 0.000 0.267 91 T C 2.019 176.722 174.700 0.005 0.000 1.046 91 T CA 0.887 62.991 62.100 0.006 0.000 1.139 91 T CB -0.349 68.519 68.868 -0.001 0.000 0.871 91 T HN 0.301 nan 8.240 nan 0.000 0.454 92 A N 1.538 124.355 122.820 -0.006 0.000 1.978 92 A HA 0.202 4.535 4.320 0.021 0.000 0.220 92 A C 2.236 179.827 177.584 0.013 0.000 1.170 92 A CA 1.096 53.130 52.037 -0.005 0.000 0.636 92 A CB -0.811 18.174 19.000 -0.025 0.000 0.810 92 A HN 0.590 nan 8.150 nan 0.000 0.448 93 L N -0.879 120.361 121.223 0.028 0.000 2.611 93 L HA 0.218 4.571 4.340 0.021 0.000 0.229 93 L C 1.425 178.326 176.870 0.052 0.000 1.137 93 L CA 0.313 55.184 54.840 0.052 0.000 0.901 93 L CB -0.330 41.779 42.059 0.084 0.000 1.098 93 L HN 0.531 nan 8.230 nan 0.000 0.456 94 G N 0.996 109.819 108.800 0.037 0.000 2.295 94 G HA2 -0.319 3.654 3.960 0.021 0.000 0.287 94 G HA3 -0.319 3.654 3.960 0.021 0.000 0.287 94 G C 0.110 175.037 174.900 0.045 0.000 1.055 94 G CA 0.146 45.266 45.100 0.035 0.000 0.922 94 G HN 0.294 nan 8.290 nan 0.000 0.503 95 M N 0.835 120.465 119.600 0.049 0.000 2.277 95 M HA 0.531 5.023 4.480 0.021 0.000 0.350 95 M C 0.667 176.993 176.300 0.043 0.000 1.180 95 M CA -0.115 55.220 55.300 0.058 0.000 1.103 95 M CB 1.634 34.273 32.600 0.065 0.000 1.577 95 M HN 0.526 nan 8.290 nan 0.000 0.459 96 S N 2.523 118.250 115.700 0.045 0.000 2.632 96 S HA 0.744 5.227 4.470 0.021 0.000 0.289 96 S C -1.202 173.427 174.600 0.048 0.000 1.115 96 S CA -1.063 57.162 58.200 0.041 0.000 0.889 96 S CB 1.811 65.031 63.200 0.034 0.000 1.116 96 S HN 0.599 nan 8.310 nan 0.000 0.486 97 L N 2.460 123.719 121.223 0.061 0.000 2.262 97 L HA 0.608 4.961 4.340 0.021 0.000 0.288 97 L C -1.351 175.606 176.870 0.145 0.000 1.035 97 L CA -0.221 54.666 54.840 0.078 0.000 0.820 97 L CB 0.130 42.224 42.059 0.059 0.000 1.204 97 L HN 0.704 nan 8.230 nan 0.000 0.424 98 N N 4.874 123.648 118.700 0.123 0.000 2.417 98 N HA 0.749 5.502 4.740 0.021 0.000 0.300 98 N C -0.860 174.774 175.510 0.206 0.000 1.102 98 N CA -0.213 52.901 53.050 0.107 0.000 0.886 98 N CB 1.579 40.070 38.487 0.007 0.000 1.203 98 N HN 0.460 nan 8.380 nan 0.000 0.496 99 F N 0.000 119.947 119.950 -0.005 0.000 2.286 99 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 99 F CA 0.000 58.000 58.000 0.000 0.000 1.383 99 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574