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 1hlz_1_B DATA FIRST_RESID -4 DATA SEQUENCE GMVLLCKVCG DVASGFHYGV LACEGCKGFF RRSIQQNQYK RCLKNENCSI DATA SEQUENCE VRINRNRCQQ CRFKKCLSVG MSRDAVRFGR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 -4 G C 0.000 174.901 174.900 0.001 0.000 0.946 -4 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 -3 M N 0.266 119.867 119.600 0.001 0.000 2.122 -3 M HA 0.500 4.972 4.480 -0.012 0.000 0.290 -3 M C 2.029 178.333 176.300 0.007 0.000 0.953 -3 M CA 1.326 56.629 55.300 0.004 0.000 0.996 -3 M CB -0.815 31.787 32.600 0.003 0.000 1.316 -3 M HN 1.987 nan 8.290 nan 0.000 0.400 -2 V N -1.546 118.374 119.914 0.009 0.000 6.078 -2 V HA -0.155 3.957 4.120 -0.012 0.000 0.301 -2 V C 0.053 176.157 176.094 0.016 0.000 0.571 -2 V CA 0.515 62.824 62.300 0.013 0.000 0.625 -2 V CB -3.115 28.715 31.823 0.012 0.000 0.271 -2 V HN 1.673 nan 8.190 nan 0.000 0.788 -1 L N 0.979 122.214 121.223 0.019 0.000 2.536 -1 L HA 0.367 4.700 4.340 -0.012 0.000 0.294 -1 L C 0.738 177.625 176.870 0.028 0.000 1.257 -1 L CA 0.425 55.279 54.840 0.024 0.000 0.850 -1 L CB 0.034 42.111 42.059 0.031 0.000 1.105 -1 L HN 0.501 nan 8.230 nan 0.000 0.517 0 L N 1.806 123.045 121.223 0.027 0.000 2.334 0 L HA 0.340 4.672 4.340 -0.012 0.000 0.276 0 L C 0.030 176.916 176.870 0.028 0.000 1.014 0 L CA -0.714 54.141 54.840 0.025 0.000 0.815 0 L CB 1.750 43.818 42.059 0.016 0.000 1.268 0 L HN 0.694 nan 8.230 nan 0.000 0.428 1 C N 2.973 122.290 119.300 0.029 0.000 2.601 1 C HA -0.015 4.438 4.460 -0.012 0.000 0.405 1 C C 1.546 176.543 174.990 0.011 0.000 1.441 1 C CA -0.312 58.722 59.018 0.028 0.000 1.555 1 C CB -0.714 27.043 27.740 0.028 0.000 2.450 1 C HN 0.831 nan 8.230 nan 0.000 0.614 2 K N 3.995 124.397 120.400 0.003 0.000 2.632 2 K HA 0.040 4.352 4.320 -0.012 0.000 0.196 2 K C 1.150 177.738 176.600 -0.019 0.000 1.023 2 K CA 0.284 56.566 56.287 -0.008 0.000 1.098 2 K CB 0.161 32.654 32.500 -0.011 0.000 0.862 2 K HN 0.785 nan 8.250 nan 0.000 0.504 3 V N -0.952 118.953 119.914 -0.015 0.000 2.950 3 V HA -0.107 4.005 4.120 -0.012 0.000 0.231 3 V C 1.652 177.735 176.094 -0.017 0.000 1.205 3 V CA 0.689 62.978 62.300 -0.018 0.000 1.239 3 V CB 0.669 32.485 31.823 -0.012 0.000 1.050 3 V HN 0.552 nan 8.190 nan 0.000 0.498 4 C N 0.268 119.559 119.300 -0.016 0.000 2.974 4 C HA 0.665 5.118 4.460 -0.012 0.000 0.282 4 C C 1.943 176.925 174.990 -0.012 0.000 1.292 4 C CA -0.212 58.793 59.018 -0.021 0.000 1.710 4 C CB -0.397 27.323 27.740 -0.033 0.000 2.036 4 C HN 0.955 nan 8.230 nan 0.000 0.629 5 G N 1.225 110.021 108.800 -0.006 0.000 2.196 5 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.268 5 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.268 5 G C 0.020 174.922 174.900 0.003 0.000 0.975 5 G CA 0.914 46.013 45.100 -0.001 0.000 0.648 5 G HN 0.678 nan 8.290 nan 0.000 0.538 6 D N -0.016 120.385 120.400 0.002 0.000 2.352 6 D HA 0.311 4.944 4.640 -0.012 0.000 0.238 6 D C 1.372 177.681 176.300 0.016 0.000 1.286 6 D CA 0.102 54.105 54.000 0.006 0.000 0.923 6 D CB 0.661 41.463 40.800 0.003 0.000 1.146 6 D HN 0.235 nan 8.370 nan 0.000 0.471 7 V N 0.615 120.540 119.914 0.019 0.000 2.872 7 V HA 0.288 4.400 4.120 -0.012 0.000 0.307 7 V C 0.571 176.690 176.094 0.042 0.000 1.072 7 V CA -0.095 62.221 62.300 0.027 0.000 1.148 7 V CB 0.739 32.577 31.823 0.026 0.000 0.954 7 V HN 0.630 nan 8.190 nan 0.000 0.490 8 A N 3.028 125.878 122.820 0.050 0.000 2.260 8 A HA 0.540 4.853 4.320 -0.012 0.000 0.308 8 A C 0.937 178.575 177.584 0.090 0.000 1.254 8 A CA 0.109 52.191 52.037 0.074 0.000 0.874 8 A CB 0.837 19.875 19.000 0.064 0.000 1.153 8 A HN 1.117 nan 8.150 nan 0.000 0.527 9 S N 1.744 117.532 115.700 0.148 0.000 2.593 9 S HA 0.491 4.954 4.470 -0.012 0.000 0.217 9 S C 0.840 175.554 174.600 0.190 0.000 0.966 9 S CA 0.424 58.726 58.200 0.170 0.000 0.914 9 S CB -0.258 63.052 63.200 0.184 0.000 0.776 9 S HN 2.162 nan 8.310 nan 0.000 0.523 10 G N 0.465 109.322 108.800 0.096 0.000 2.343 10 G HA2 0.330 4.282 3.960 -0.012 0.000 0.289 10 G HA3 0.330 4.282 3.960 -0.012 0.000 0.289 10 G C -1.807 172.844 174.900 -0.414 0.000 1.295 10 G CA -1.023 43.953 45.100 -0.207 0.000 0.869 10 G HN 0.192 nan 8.290 nan 0.000 0.522 11 F N 3.030 122.639 119.950 -0.569 0.000 2.351 11 F HA 0.522 5.043 4.527 -0.011 0.000 0.362 11 F C 0.148 175.647 175.800 -0.502 0.000 1.131 11 F CA -0.696 57.069 58.000 -0.392 0.000 1.187 11 F CB -0.006 38.854 39.000 -0.233 0.000 1.434 11 F HN 0.336 nan 8.300 nan 0.000 0.553 12 H N 5.221 124.081 119.070 -0.351 0.000 2.459 12 H HA 0.182 4.731 4.556 -0.012 0.000 0.332 12 H C -0.266 174.861 175.328 -0.335 0.000 1.094 12 H CA -0.502 55.346 56.048 -0.333 0.000 1.224 12 H CB 0.641 30.360 29.762 -0.071 0.000 1.449 12 H HN 0.668 nan 8.280 nan 0.000 0.484 13 Y N 1.158 121.345 120.300 -0.188 0.000 3.825 13 Y HA -0.271 4.272 4.550 -0.012 0.000 0.221 13 Y C 1.593 177.320 175.900 -0.288 0.000 1.195 13 Y CA 1.331 59.343 58.100 -0.146 0.000 1.699 13 Y CB -1.729 36.716 38.460 -0.025 0.000 1.531 13 Y HN 1.139 nan 8.280 nan 0.000 0.640 14 G N -2.321 106.210 108.800 -0.448 0.000 2.176 14 G HA2 -0.081 3.871 3.960 -0.012 0.000 0.232 14 G HA3 -0.081 3.871 3.960 -0.012 0.000 0.232 14 G C -0.219 174.246 174.900 -0.723 0.000 0.986 14 G CA -0.156 44.712 45.100 -0.387 0.000 0.643 14 G HN 0.887 nan 8.290 nan 0.000 0.522 15 V N 0.786 120.042 119.914 -1.097 0.000 3.120 15 V HA 0.565 4.678 4.120 -0.012 0.000 0.303 15 V C -0.002 175.775 176.094 -0.528 0.000 1.238 15 V CA -1.043 60.879 62.300 -0.630 0.000 1.008 15 V CB 2.019 33.696 31.823 -0.244 0.000 1.064 15 V HN 0.365 nan 8.190 nan 0.000 0.434 16 L N 4.212 125.383 121.223 -0.086 0.000 2.477 16 L HA 0.578 4.911 4.340 -0.012 0.000 0.272 16 L C 0.404 177.276 176.870 0.003 0.000 1.157 16 L CA 0.540 55.396 54.840 0.027 0.000 0.889 16 L CB 0.475 42.601 42.059 0.112 0.000 1.158 16 L HN 0.814 nan 8.230 nan 0.000 0.473 17 A N 3.180 126.041 122.820 0.068 0.000 2.524 17 A HA 0.764 5.077 4.320 -0.012 0.000 0.286 17 A C -0.746 176.946 177.584 0.179 0.000 1.203 17 A CA -0.607 51.504 52.037 0.123 0.000 0.736 17 A CB 1.554 20.639 19.000 0.141 0.000 1.322 17 A HN 0.825 nan 8.150 nan 0.000 0.424 18 C N -0.757 118.609 119.300 0.109 0.000 2.376 18 C HA 0.711 5.163 4.460 -0.012 0.000 0.335 18 C C 1.242 176.250 174.990 0.030 0.000 1.229 18 C CA -0.471 58.593 59.018 0.077 0.000 1.867 18 C CB 0.947 28.713 27.740 0.043 0.000 2.319 18 C HN 0.890 nan 8.230 nan 0.000 0.515 19 E N 2.171 122.373 120.200 0.003 0.000 2.164 19 E HA -0.189 4.154 4.350 -0.012 0.000 0.206 19 E C 2.085 178.682 176.600 -0.006 0.000 1.032 19 E CA 2.285 58.657 56.400 -0.046 0.000 0.832 19 E CB -0.756 28.937 29.700 -0.013 0.000 0.742 19 E HN 1.060 nan 8.360 nan 0.000 0.460 20 G N 0.823 109.634 108.800 0.018 0.000 2.480 20 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.216 20 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.216 20 G C 1.957 176.908 174.900 0.085 0.000 1.200 20 G CA 1.274 46.394 45.100 0.034 0.000 0.782 20 G HN 0.359 nan 8.290 nan 0.000 0.554 21 C N 0.398 119.745 119.300 0.079 0.000 2.446 21 C HA 0.081 4.533 4.460 -0.012 0.000 0.277 21 C C 2.726 177.844 174.990 0.214 0.000 1.275 21 C CA 1.001 60.113 59.018 0.156 0.000 1.727 21 C CB -0.696 27.096 27.740 0.087 0.000 2.010 21 C HN 0.636 nan 8.230 nan 0.000 0.486 22 K N 1.275 121.744 120.400 0.115 0.000 2.020 22 K HA -0.166 4.146 4.320 -0.012 0.000 0.212 22 K C 2.105 178.796 176.600 0.151 0.000 1.050 22 K CA 2.218 58.569 56.287 0.106 0.000 0.929 22 K CB -0.677 31.714 32.500 -0.181 0.000 0.714 22 K HN 0.474 nan 8.250 nan 0.000 0.443 23 G N 0.495 109.355 108.800 0.099 0.000 2.404 23 G HA2 -0.280 3.672 3.960 -0.012 0.000 0.215 23 G HA3 -0.280 3.672 3.960 -0.012 0.000 0.215 23 G C 1.398 176.369 174.900 0.117 0.000 1.174 23 G CA 0.682 45.837 45.100 0.091 0.000 0.780 23 G HN 0.468 nan 8.290 nan 0.000 0.537 24 F N 0.277 120.240 119.950 0.021 0.000 2.192 24 F HA -0.111 4.417 4.527 0.001 0.000 0.301 24 F C 2.051 177.870 175.800 0.032 0.000 1.079 24 F CA 1.534 59.543 58.000 0.015 0.000 1.303 24 F CB -0.073 38.950 39.000 0.039 0.000 1.024 24 F HN 0.143 nan 8.300 nan 0.000 0.494 25 F N 1.962 121.823 119.950 -0.148 0.000 2.053 25 F HA -0.072 4.446 4.527 -0.015 0.000 0.292 25 F C 2.799 178.356 175.800 -0.405 0.000 1.125 25 F CA 1.966 59.785 58.000 -0.302 0.000 1.193 25 F CB -1.058 37.769 39.000 -0.289 0.000 0.996 25 F HN -0.041 nan 8.300 nan 0.000 0.470 26 R N 0.507 120.742 120.500 -0.441 0.000 2.261 26 R HA -0.200 4.133 4.340 -0.012 0.000 0.236 26 R C 2.252 178.346 176.300 -0.343 0.000 1.141 26 R CA 1.810 57.658 56.100 -0.420 0.000 1.001 26 R CB -0.696 29.584 30.300 -0.033 0.000 0.866 26 R HN 0.366 nan 8.270 nan 0.000 0.468 27 R N 0.151 120.452 120.500 -0.332 0.000 2.080 27 R HA 0.043 4.376 4.340 -0.012 0.000 0.222 27 R C 1.726 177.751 176.300 -0.459 0.000 1.107 27 R CA 1.472 57.387 56.100 -0.309 0.000 0.980 27 R CB -0.018 30.144 30.300 -0.230 0.000 0.879 27 R HN 0.260 nan 8.270 nan 0.000 0.439 28 S N 1.107 116.382 115.700 -0.709 0.000 2.355 28 S HA -0.090 4.372 4.470 -0.012 0.000 0.222 28 S C 1.907 176.092 174.600 -0.692 0.000 1.031 28 S CA 1.526 59.184 58.200 -0.903 0.000 0.993 28 S CB -0.169 62.078 63.200 -1.589 0.000 0.859 28 S HN 0.409 nan 8.310 nan 0.000 0.453 29 I N 0.762 120.945 120.570 -0.645 0.000 2.233 29 I HA -0.023 4.139 4.170 -0.012 0.000 0.243 29 I C 2.624 178.567 176.117 -0.291 0.000 1.093 29 I CA 1.278 62.329 61.300 -0.415 0.000 1.380 29 I CB -1.432 36.291 38.000 -0.462 0.000 1.067 29 I HN 0.285 nan 8.210 nan 0.000 0.413 30 Q N 1.382 121.008 119.800 -0.289 0.000 2.594 30 Q HA 0.239 4.571 4.340 -0.012 0.000 0.219 30 Q C 0.992 176.898 176.000 -0.156 0.000 0.980 30 Q CA 1.533 57.228 55.803 -0.179 0.000 0.962 30 Q CB -1.512 27.139 28.738 -0.145 0.000 0.987 30 Q HN 0.833 nan 8.270 nan 0.000 0.553 31 Q N -2.825 116.862 119.800 -0.188 0.000 2.565 31 Q HA 0.676 5.009 4.340 -0.012 0.000 0.294 31 Q C 0.046 175.959 176.000 -0.146 0.000 1.005 31 Q CA -0.066 55.645 55.803 -0.153 0.000 0.771 31 Q CB -0.048 28.590 28.738 -0.167 0.000 1.486 31 Q HN 1.110 nan 8.270 nan 0.000 0.422 32 N N -0.798 117.836 118.700 -0.109 0.000 2.318 32 N HA 0.697 5.429 4.740 -0.012 0.000 0.283 32 N C 0.664 176.111 175.510 -0.106 0.000 1.306 32 N CA 1.165 54.162 53.050 -0.088 0.000 0.941 32 N CB 0.046 38.497 38.487 -0.061 0.000 1.059 32 N HN 2.128 nan 8.380 nan 0.000 0.496 33 Q N -3.013 116.731 119.800 -0.094 0.000 3.671 33 Q HA 0.541 4.873 4.340 -0.012 0.000 0.165 33 Q C -0.214 175.768 176.000 -0.031 0.000 0.812 33 Q CA -0.107 55.665 55.803 -0.051 0.000 1.026 33 Q CB -1.592 27.130 28.738 -0.027 0.000 1.549 33 Q HN 2.177 nan 8.270 nan 0.000 0.526 34 Y N -0.179 120.103 120.300 -0.030 0.000 2.993 34 Y HA 0.478 5.021 4.550 -0.012 0.000 0.340 34 Y C 1.059 176.972 175.900 0.023 0.000 1.273 34 Y CA 0.570 58.673 58.100 0.006 0.000 1.545 34 Y CB -0.545 37.942 38.460 0.046 0.000 1.275 34 Y HN 1.800 nan 8.280 nan 0.000 0.617 35 K N 3.056 123.469 120.400 0.021 0.000 2.416 35 K HA 0.601 4.914 4.320 -0.012 0.000 0.283 35 K C 0.661 177.279 176.600 0.030 0.000 1.037 35 K CA 0.104 56.403 56.287 0.020 0.000 0.995 35 K CB -0.846 31.663 32.500 0.015 0.000 0.938 35 K HN 2.382 nan 8.250 nan 0.000 0.475 36 R N 1.042 121.559 120.500 0.027 0.000 2.474 36 R HA 0.161 4.493 4.340 -0.012 0.000 0.275 36 R C 0.940 177.258 176.300 0.030 0.000 0.945 36 R CA 0.628 56.746 56.100 0.030 0.000 1.115 36 R CB -1.441 28.873 30.300 0.023 0.000 0.874 36 R HN 1.551 nan 8.270 nan 0.000 0.421 37 C N 2.291 121.612 119.300 0.035 0.000 2.741 37 C HA 0.331 4.784 4.460 -0.012 0.000 0.403 37 C C 1.988 176.991 174.990 0.021 0.000 1.282 37 C CA 0.152 59.189 59.018 0.031 0.000 2.053 37 C CB -0.636 27.124 27.740 0.033 0.000 2.731 37 C HN 0.809 nan 8.230 nan 0.000 0.680 38 L N 3.259 124.492 121.223 0.017 0.000 2.356 38 L HA 0.232 4.564 4.340 -0.012 0.000 0.193 38 L C 2.031 178.907 176.870 0.010 0.000 1.087 38 L CA 0.944 55.791 54.840 0.012 0.000 0.817 38 L CB -1.001 41.063 42.059 0.009 0.000 1.035 38 L HN 0.723 nan 8.230 nan 0.000 0.482 39 K N 1.225 121.630 120.400 0.009 0.000 2.307 39 K HA 0.391 4.703 4.320 -0.012 0.000 0.240 39 K C 0.452 177.056 176.600 0.007 0.000 1.214 39 K CA 0.573 56.864 56.287 0.006 0.000 1.149 39 K CB -1.686 30.816 32.500 0.004 0.000 1.668 39 K HN 0.477 nan 8.250 nan 0.000 0.314 40 N N 0.062 118.766 118.700 0.008 0.000 2.614 40 N HA 0.110 4.843 4.740 -0.012 0.000 0.276 40 N C 0.409 175.924 175.510 0.010 0.000 1.119 40 N CA 1.452 54.507 53.050 0.008 0.000 0.742 40 N CB -2.294 36.196 38.487 0.006 0.000 0.900 40 N HN 2.177 nan 8.380 nan 0.000 0.549 41 E N -1.340 118.868 120.200 0.014 0.000 3.437 41 E HA 0.296 4.639 4.350 -0.012 0.000 0.262 41 E C 1.250 177.857 176.600 0.011 0.000 0.837 41 E CA 1.877 58.287 56.400 0.016 0.000 0.999 41 E CB -1.882 27.829 29.700 0.019 0.000 0.798 41 E HN 2.529 nan 8.360 nan 0.000 0.535 42 N N 0.112 118.818 118.700 0.010 0.000 2.529 42 N HA 0.076 4.808 4.740 -0.012 0.000 0.328 42 N C 1.186 176.700 175.510 0.007 0.000 0.606 42 N CA 0.210 53.264 53.050 0.006 0.000 1.182 42 N CB -0.349 38.140 38.487 0.003 0.000 1.946 42 N HN 1.191 nan 8.380 nan 0.000 1.584 43 C N 2.911 122.215 119.300 0.007 0.000 1.416 43 C HA 0.220 4.672 4.460 -0.012 0.000 0.464 43 C C 1.137 176.127 174.990 -0.001 0.000 1.427 43 C CA 0.340 59.360 59.018 0.003 0.000 1.718 43 C CB -1.419 26.324 27.740 0.005 0.000 3.081 43 C HN 0.685 nan 8.230 nan 0.000 0.537 44 S N 3.728 119.425 115.700 -0.006 0.000 2.580 44 S HA 0.566 5.028 4.470 -0.012 0.000 0.274 44 S C -0.083 174.508 174.600 -0.015 0.000 1.329 44 S CA -0.465 57.730 58.200 -0.009 0.000 1.036 44 S CB 0.525 63.719 63.200 -0.009 0.000 0.919 44 S HN 0.482 nan 8.310 nan 0.000 0.515 45 I N 3.418 123.978 120.570 -0.017 0.000 2.418 45 I HA 0.530 4.693 4.170 -0.012 0.000 0.287 45 I C -0.172 175.929 176.117 -0.027 0.000 1.008 45 I CA -0.531 60.753 61.300 -0.028 0.000 1.104 45 I CB 0.761 38.744 38.000 -0.028 0.000 1.264 45 I HN 0.367 nan 8.210 nan 0.000 0.438 46 V N 5.097 124.992 119.914 -0.031 0.000 3.202 46 V HA 0.492 4.605 4.120 -0.012 0.000 0.306 46 V C 1.267 177.342 176.094 -0.032 0.000 1.283 46 V CA -1.068 61.216 62.300 -0.026 0.000 1.065 46 V CB 1.873 33.684 31.823 -0.019 0.000 1.079 46 V HN 0.723 nan 8.190 nan 0.000 0.448 47 R N 0.816 121.301 120.500 -0.024 0.000 2.115 47 R HA -0.194 4.138 4.340 -0.012 0.000 0.239 47 R C 1.940 178.222 176.300 -0.030 0.000 1.133 47 R CA 3.048 59.133 56.100 -0.025 0.000 0.935 47 R CB -0.556 29.735 30.300 -0.016 0.000 0.853 47 R HN 0.825 nan 8.270 nan 0.000 0.433 48 I N -0.424 120.131 120.570 -0.025 0.000 2.361 48 I HA -0.182 3.981 4.170 -0.012 0.000 0.251 48 I C 1.391 177.490 176.117 -0.030 0.000 1.133 48 I CA 2.131 63.416 61.300 -0.024 0.000 1.413 48 I CB -0.718 37.271 38.000 -0.018 0.000 1.073 48 I HN 0.412 nan 8.210 nan 0.000 0.424 49 N N 1.215 119.895 118.700 -0.035 0.000 2.227 49 N HA 0.003 4.736 4.740 -0.012 0.000 0.196 49 N C 1.853 177.328 175.510 -0.058 0.000 1.142 49 N CA -0.154 52.873 53.050 -0.039 0.000 0.887 49 N CB -0.260 38.209 38.487 -0.029 0.000 1.022 49 N HN 0.293 nan 8.380 nan 0.000 0.500 50 R N 0.991 121.447 120.500 -0.073 0.000 2.208 50 R HA -0.261 4.072 4.340 -0.012 0.000 0.262 50 R C 0.641 176.842 176.300 -0.165 0.000 1.166 50 R CA 2.279 58.309 56.100 -0.115 0.000 0.987 50 R CB -1.088 29.136 30.300 -0.126 0.000 0.887 50 R HN 0.376 nan 8.270 nan 0.000 0.459 51 N N -0.352 118.267 118.700 -0.134 0.000 2.467 51 N HA 0.035 4.768 4.740 -0.012 0.000 0.184 51 N C 1.397 176.856 175.510 -0.085 0.000 1.106 51 N CA 0.216 53.185 53.050 -0.135 0.000 0.892 51 N CB 0.158 38.587 38.487 -0.095 0.000 0.969 51 N HN 0.323 nan 8.380 nan 0.000 0.454 52 R N -0.058 120.403 120.500 -0.064 0.000 2.055 52 R HA 0.068 4.400 4.340 -0.012 0.000 0.228 52 R C 0.505 176.791 176.300 -0.023 0.000 1.143 52 R CA 0.700 56.779 56.100 -0.036 0.000 0.945 52 R CB -0.408 29.876 30.300 -0.027 0.000 0.841 52 R HN 0.142 nan 8.270 nan 0.000 0.429 53 C N 1.933 121.219 119.300 -0.023 0.000 2.203 53 C HA 0.214 4.667 4.460 -0.012 0.000 0.325 53 C C 1.506 176.506 174.990 0.016 0.000 1.156 53 C CA -0.725 58.296 59.018 0.005 0.000 1.597 53 C CB 0.271 28.019 27.740 0.013 0.000 2.148 53 C HN 0.465 nan 8.230 nan 0.000 0.472 54 Q N 2.372 122.202 119.800 0.051 0.000 2.084 54 Q HA -0.160 4.172 4.340 -0.012 0.000 0.202 54 Q C 2.463 178.608 176.000 0.241 0.000 0.978 54 Q CA 2.258 58.146 55.803 0.142 0.000 0.844 54 Q CB -0.053 28.798 28.738 0.187 0.000 0.898 54 Q HN 0.979 nan 8.270 nan 0.000 0.426 55 Q N 0.827 120.727 119.800 0.167 0.000 1.935 55 Q HA -0.258 4.075 4.340 -0.012 0.000 0.212 55 Q C 2.345 178.463 176.000 0.197 0.000 1.008 55 Q CA 2.090 58.001 55.803 0.181 0.000 0.868 55 Q CB -1.708 27.096 28.738 0.110 0.000 0.946 55 Q HN 0.583 nan 8.270 nan 0.000 0.418 56 C N -0.042 119.329 119.300 0.118 0.000 2.385 56 C HA -0.183 4.270 4.460 -0.012 0.000 0.275 56 C C 2.787 177.850 174.990 0.121 0.000 1.207 56 C CA 1.200 60.272 59.018 0.090 0.000 1.760 56 C CB -1.123 26.644 27.740 0.045 0.000 2.051 56 C HN 0.840 nan 8.230 nan 0.000 0.467 57 R N -0.246 120.328 120.500 0.124 0.000 2.115 57 R HA -0.236 4.097 4.340 -0.012 0.000 0.239 57 R C 2.155 178.674 176.300 0.364 0.000 1.133 57 R CA 2.400 58.579 56.100 0.132 0.000 0.935 57 R CB -0.730 29.506 30.300 -0.106 0.000 0.853 57 R HN 0.484 nan 8.270 nan 0.000 0.433 58 F N 1.709 121.884 119.950 0.376 0.000 2.161 58 F HA -0.210 4.308 4.527 -0.015 0.000 0.300 58 F C 2.553 178.452 175.800 0.165 0.000 1.089 58 F CA 2.364 60.555 58.000 0.319 0.000 1.282 58 F CB -0.849 38.271 39.000 0.200 0.000 1.010 58 F HN 0.152 nan 8.300 nan 0.000 0.485 59 K N 0.458 120.904 120.400 0.077 0.000 2.009 59 K HA -0.235 4.078 4.320 -0.012 0.000 0.210 59 K C 2.130 178.687 176.600 -0.072 0.000 1.049 59 K CA 1.963 58.211 56.287 -0.065 0.000 0.929 59 K CB -1.226 31.279 32.500 0.009 0.000 0.714 59 K HN 0.357 nan 8.250 nan 0.000 0.440 60 K N 0.211 120.613 120.400 0.002 0.000 2.044 60 K HA -0.141 4.172 4.320 -0.012 0.000 0.210 60 K C 2.242 178.811 176.600 -0.051 0.000 1.049 60 K CA 2.047 58.326 56.287 -0.013 0.000 0.927 60 K CB -0.995 31.514 32.500 0.015 0.000 0.713 60 K HN 0.554 nan 8.250 nan 0.000 0.443 61 C N -0.010 119.271 119.300 -0.030 0.000 2.418 61 C HA -0.119 4.333 4.460 -0.012 0.000 0.280 61 C C 2.460 177.305 174.990 -0.241 0.000 1.223 61 C CA 0.658 59.594 59.018 -0.135 0.000 1.736 61 C CB -1.128 26.575 27.740 -0.063 0.000 2.056 61 C HN 0.550 nan 8.230 nan 0.000 0.459 62 L N 1.558 122.620 121.223 -0.269 0.000 2.089 62 L HA -0.140 4.193 4.340 -0.012 0.000 0.213 62 L C 2.679 179.453 176.870 -0.160 0.000 1.079 62 L CA 2.335 57.029 54.840 -0.243 0.000 0.758 62 L CB -0.813 41.040 42.059 -0.342 0.000 0.891 62 L HN 0.488 nan 8.230 nan 0.000 0.433 63 S N -1.826 113.794 115.700 -0.133 0.000 2.607 63 S HA -0.031 4.431 4.470 -0.012 0.000 0.224 63 S C 1.535 176.090 174.600 -0.075 0.000 0.969 63 S CA 0.791 58.939 58.200 -0.087 0.000 0.927 63 S CB -0.288 62.873 63.200 -0.065 0.000 0.772 63 S HN 0.349 nan 8.310 nan 0.000 0.533 64 V N -3.477 116.378 119.914 -0.097 0.000 3.605 64 V HA 0.695 4.808 4.120 -0.012 0.000 0.284 64 V C 1.359 177.400 176.094 -0.088 0.000 1.386 64 V CA 0.591 62.843 62.300 -0.081 0.000 1.053 64 V CB -0.204 31.569 31.823 -0.083 0.000 0.857 64 V HN 0.579 nan 8.190 nan 0.000 0.436 65 G N 0.066 108.797 108.800 -0.116 0.000 2.296 65 G HA2 -0.165 3.788 3.960 -0.012 0.000 0.188 65 G HA3 -0.165 3.788 3.960 -0.012 0.000 0.188 65 G C 0.052 174.861 174.900 -0.151 0.000 1.000 65 G CA -0.055 44.986 45.100 -0.099 0.000 0.672 65 G HN 0.375 nan 8.290 nan 0.000 0.483 66 M N 1.976 121.395 119.600 -0.301 0.000 2.251 66 M HA 0.414 4.887 4.480 -0.012 0.000 0.343 66 M C 0.671 176.824 176.300 -0.245 0.000 1.245 66 M CA 1.471 56.459 55.300 -0.521 0.000 1.061 66 M CB 0.609 32.449 32.600 -1.266 0.000 1.723 66 M HN 0.866 nan 8.290 nan 0.000 0.449 67 S N 2.346 118.097 115.700 0.086 0.000 2.580 67 S HA 0.332 4.795 4.470 -0.012 0.000 0.281 67 S C 0.213 175.061 174.600 0.413 0.000 1.129 67 S CA -1.238 57.161 58.200 0.332 0.000 0.862 67 S CB 1.272 64.567 63.200 0.157 0.000 1.090 67 S HN 0.872 nan 8.310 nan 0.000 0.451 68 R N 1.476 122.193 120.500 0.362 0.000 2.120 68 R HA -0.076 4.256 4.340 -0.012 0.000 0.234 68 R C 0.827 177.270 176.300 0.238 0.000 1.123 68 R CA 2.013 58.314 56.100 0.335 0.000 0.975 68 R CB -1.084 29.330 30.300 0.191 0.000 0.866 68 R HN 0.815 nan 8.270 nan 0.000 0.446 69 D N 0.757 121.263 120.400 0.176 0.000 2.349 69 D HA 0.026 4.659 4.640 -0.012 0.000 0.224 69 D C 0.917 177.293 176.300 0.127 0.000 1.029 69 D CA 0.557 54.637 54.000 0.133 0.000 0.879 69 D CB 0.383 41.243 40.800 0.100 0.000 0.906 69 D HN 0.322 nan 8.370 nan 0.000 0.528 70 A N 0.498 123.402 122.820 0.139 0.000 2.630 70 A HA 0.407 4.720 4.320 -0.012 0.000 0.290 70 A C 0.171 177.824 177.584 0.115 0.000 1.267 70 A CA -0.542 51.567 52.037 0.120 0.000 0.950 70 A CB 0.070 19.130 19.000 0.100 0.000 1.144 70 A HN 0.124 nan 8.150 nan 0.000 0.527 71 V N 0.713 120.685 119.914 0.097 0.000 2.637 71 V HA 0.237 4.349 4.120 -0.012 0.000 0.296 71 V C 0.737 176.875 176.094 0.075 0.000 1.046 71 V CA 0.075 62.375 62.300 0.000 0.000 1.066 71 V CB 1.000 32.785 31.823 -0.064 0.000 0.968 71 V HN 0.564 nan 8.190 nan 0.000 0.483 72 R N 3.445 123.972 120.500 0.045 0.000 2.487 72 R HA 0.327 4.660 4.340 -0.012 0.000 0.288 72 R C -0.247 176.071 176.300 0.031 0.000 1.394 72 R CA -0.449 55.720 56.100 0.114 0.000 1.155 72 R CB 0.359 30.758 30.300 0.164 0.000 1.156 72 R HN 0.641 nan 8.270 nan 0.000 0.553 73 F N 1.517 121.489 119.950 0.037 0.000 2.771 73 F HA 0.118 4.638 4.527 -0.011 0.000 0.299 73 F C 2.027 177.830 175.800 0.005 0.000 1.177 73 F CA 0.701 58.712 58.000 0.018 0.000 1.450 73 F CB -0.012 38.995 39.000 0.011 0.000 1.114 73 F HN 0.653 nan 8.300 nan 0.000 0.587 74 G N 0.244 109.132 108.800 0.146 0.000 2.060 74 G HA2 -0.042 3.911 3.960 -0.012 0.000 0.260 74 G HA3 -0.042 3.911 3.960 -0.012 0.000 0.260 74 G C 0.664 175.582 174.900 0.030 0.000 1.494 74 G CA 0.039 45.179 45.100 0.066 0.000 1.033 74 G HN 0.060 nan 8.290 nan 0.000 0.429 75 R N 0.000 120.493 120.500 -0.012 0.000 2.786 75 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 75 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 75 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 75 R HN 0.000 nan 8.270 nan 0.000 0.535