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 3gz7_1_B DATA FIRST_RESID -1 DATA SEQUENCE QGXIQEIASI LVQPGREADF EAGVAQARPL FXRARGCHGV ALHRSIEAPQ DATA SEQUENCE RYTLVVDWET VDNHXVDFRQ SADFQEWRKL VGECFAEPPQ VHHEQKVL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 176.010 176.000 0.017 0.000 1.003 -1 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 -1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 3 Q N 2.439 122.318 119.800 0.131 0.000 2.316 3 Q HA 0.462 4.801 4.340 -0.001 0.000 0.264 3 Q C -0.928 175.135 176.000 0.105 0.000 0.987 3 Q CA -0.761 55.096 55.803 0.090 0.000 0.852 3 Q CB 2.413 31.143 28.738 -0.014 0.000 1.287 3 Q HN 0.726 nan 8.270 nan 0.000 0.448 4 E N 3.458 123.754 120.200 0.161 0.000 2.360 4 E HA 0.140 4.489 4.350 -0.001 0.000 0.269 4 E C -0.837 175.632 176.600 -0.218 0.000 1.022 4 E CA -0.213 56.124 56.400 -0.105 0.000 0.887 4 E CB 0.610 30.298 29.700 -0.020 0.000 0.990 4 E HN 0.410 nan 8.360 nan 0.000 0.426 5 I N 3.606 123.948 120.570 -0.379 0.000 2.439 5 I HA 0.315 4.484 4.170 -0.001 0.000 0.283 5 I C -0.538 175.479 176.117 -0.166 0.000 1.023 5 I CA -0.595 60.530 61.300 -0.292 0.000 1.100 5 I CB 0.861 38.566 38.000 -0.492 0.000 1.238 5 I HN 0.508 nan 8.210 nan 0.000 0.445 6 A N 4.950 127.748 122.820 -0.038 0.000 2.267 6 A HA 0.675 4.994 4.320 -0.001 0.000 0.315 6 A C -0.032 177.599 177.584 0.079 0.000 1.297 6 A CA -0.406 51.661 52.037 0.049 0.000 0.865 6 A CB 0.567 19.637 19.000 0.117 0.000 1.165 6 A HN 0.595 nan 8.150 nan 0.000 0.513 7 S N 2.438 118.178 115.700 0.067 0.000 2.430 7 S HA 0.555 5.024 4.470 -0.001 0.000 0.289 7 S C -0.227 174.368 174.600 -0.008 0.000 1.143 7 S CA -0.064 58.169 58.200 0.055 0.000 1.067 7 S CB 0.145 63.376 63.200 0.052 0.000 0.964 7 S HN 0.566 nan 8.310 nan 0.000 0.485 8 I N 3.073 123.636 120.570 -0.011 0.000 2.569 8 I HA 0.463 4.632 4.170 -0.001 0.000 0.296 8 I C -0.939 175.117 176.117 -0.102 0.000 1.028 8 I CA -0.845 60.350 61.300 -0.174 0.000 1.082 8 I CB 1.833 39.683 38.000 -0.251 0.000 1.264 8 I HN 0.386 nan 8.210 nan 0.000 0.429 9 L N 7.172 128.304 121.223 -0.151 0.000 2.325 9 L HA 0.611 4.950 4.340 -0.001 0.000 0.281 9 L C -0.826 176.012 176.870 -0.054 0.000 1.004 9 L CA -0.387 54.421 54.840 -0.054 0.000 0.823 9 L CB 1.636 43.675 42.059 -0.033 0.000 1.236 9 L HN 0.305 nan 8.230 nan 0.000 0.415 10 V N 4.605 124.514 119.914 -0.007 0.000 2.716 10 V HA 0.410 4.529 4.120 -0.001 0.000 0.304 10 V C 0.213 176.331 176.094 0.040 0.000 1.053 10 V CA -0.644 61.652 62.300 -0.006 0.000 0.984 10 V CB 1.814 33.628 31.823 -0.015 0.000 1.021 10 V HN 0.785 nan 8.190 nan 0.000 0.467 11 Q N 3.346 123.171 119.800 0.040 0.000 2.417 11 Q HA 0.224 4.563 4.340 -0.001 0.000 0.241 11 Q C -2.356 173.672 176.000 0.046 0.000 1.008 11 Q CA -1.477 54.349 55.803 0.038 0.000 0.901 11 Q CB 0.270 29.026 28.738 0.029 0.000 1.259 11 Q HN 0.466 nan 8.270 nan 0.000 0.489 12 P HA -0.035 nan 4.420 nan 0.000 0.267 12 P C 0.328 177.653 177.300 0.043 0.000 1.209 12 P CA 1.021 64.146 63.100 0.040 0.000 0.763 12 P CB 0.358 32.075 31.700 0.029 0.000 0.816 13 G N 3.542 112.375 108.800 0.054 0.000 2.205 13 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.261 13 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.261 13 G C 0.994 175.931 174.900 0.062 0.000 0.980 13 G CA -0.284 44.848 45.100 0.053 0.000 0.632 13 G HN 0.483 nan 8.290 nan 0.000 0.533 14 R N 0.412 120.955 120.500 0.071 0.000 2.356 14 R HA 0.297 4.636 4.340 -0.001 0.000 0.234 14 R C 1.729 178.105 176.300 0.126 0.000 0.929 14 R CA 0.635 56.780 56.100 0.074 0.000 1.084 14 R CB -0.053 30.277 30.300 0.050 0.000 1.105 14 R HN 0.554 nan 8.270 nan 0.000 0.515 15 E N 1.244 121.543 120.200 0.165 0.000 2.077 15 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 15 E C 1.912 178.641 176.600 0.215 0.000 0.989 15 E CA 1.724 58.284 56.400 0.266 0.000 0.800 15 E CB -0.114 29.776 29.700 0.316 0.000 0.746 15 E HN 0.297 nan 8.360 nan 0.000 0.452 16 A N 1.065 123.969 122.820 0.140 0.000 1.929 16 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 16 A C 1.549 179.163 177.584 0.049 0.000 1.176 16 A CA 1.555 53.645 52.037 0.088 0.000 0.628 16 A CB -0.344 18.694 19.000 0.065 0.000 0.816 16 A HN 0.084 nan 8.150 nan 0.000 0.444 17 D N -0.853 119.581 120.400 0.056 0.000 2.097 17 D HA -0.138 4.501 4.640 -0.001 0.000 0.195 17 D C 1.587 177.905 176.300 0.030 0.000 0.989 17 D CA 1.344 55.362 54.000 0.030 0.000 0.827 17 D CB -0.446 40.371 40.800 0.027 0.000 0.966 17 D HN 0.465 nan 8.370 nan 0.000 0.456 18 F N 1.894 121.791 119.950 -0.088 0.000 2.113 18 F HA -0.101 4.425 4.527 -0.002 0.000 0.297 18 F C 2.117 177.835 175.800 -0.136 0.000 1.103 18 F CA 1.399 59.316 58.000 -0.139 0.000 1.248 18 F CB -0.305 38.590 39.000 -0.174 0.000 0.999 18 F HN -0.109 nan 8.300 nan 0.000 0.475 19 E N 0.386 120.401 120.200 -0.309 0.000 2.097 19 E HA -0.260 4.090 4.350 -0.001 0.000 0.196 19 E C 2.379 178.843 176.600 -0.227 0.000 1.000 19 E CA 1.173 57.372 56.400 -0.335 0.000 0.804 19 E CB -0.493 29.157 29.700 -0.083 0.000 0.740 19 E HN 0.528 nan 8.360 nan 0.000 0.454 20 A N 1.040 123.782 122.820 -0.130 0.000 1.883 20 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 20 A C 2.452 179.978 177.584 -0.095 0.000 1.186 20 A CA 1.891 53.877 52.037 -0.084 0.000 0.624 20 A CB -1.178 17.793 19.000 -0.048 0.000 0.822 20 A HN 0.386 nan 8.150 nan 0.000 0.444 21 G N -0.978 107.742 108.800 -0.133 0.000 2.443 21 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.219 21 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.219 21 G C 1.450 176.316 174.900 -0.056 0.000 1.131 21 G CA 1.104 46.137 45.100 -0.111 0.000 0.775 21 G HN 0.322 nan 8.290 nan 0.000 0.547 22 V N 1.497 121.308 119.914 -0.171 0.000 2.307 22 V HA -0.104 4.015 4.120 -0.001 0.000 0.245 22 V C 3.315 179.434 176.094 0.042 0.000 1.045 22 V CA 1.945 64.239 62.300 -0.009 0.000 1.024 22 V CB -0.867 30.777 31.823 -0.299 0.000 0.651 22 V HN 0.446 nan 8.190 nan 0.000 0.449 23 A N -0.427 122.368 122.820 -0.041 0.000 1.908 23 A HA -0.349 3.970 4.320 -0.001 0.000 0.218 23 A C 2.262 179.862 177.584 0.027 0.000 1.181 23 A CA 2.367 54.395 52.037 -0.015 0.000 0.627 23 A CB -0.639 18.339 19.000 -0.036 0.000 0.818 23 A HN 0.628 nan 8.150 nan 0.000 0.445 24 Q N -0.627 119.190 119.800 0.027 0.000 2.170 24 Q HA -0.045 4.294 4.340 -0.001 0.000 0.203 24 Q C 1.792 177.851 176.000 0.098 0.000 0.976 24 Q CA 1.433 57.262 55.803 0.043 0.000 0.858 24 Q CB -0.319 28.430 28.738 0.017 0.000 0.907 24 Q HN 0.589 nan 8.270 nan 0.000 0.433 25 A N -0.066 122.865 122.820 0.184 0.000 2.238 25 A HA 0.047 4.366 4.320 -0.001 0.000 0.208 25 A C 1.694 179.456 177.584 0.296 0.000 1.177 25 A CA 0.065 52.282 52.037 0.300 0.000 0.804 25 A CB -0.166 19.221 19.000 0.645 0.000 0.823 25 A HN 0.311 nan 8.150 nan 0.000 0.482 26 R N 0.116 120.738 120.500 0.203 0.000 2.081 26 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 26 R C -0.754 175.626 176.300 0.134 0.000 1.131 26 R CA 1.801 58.005 56.100 0.174 0.000 0.960 26 R CB -1.150 29.187 30.300 0.062 0.000 0.856 26 R HN 0.389 nan 8.270 nan 0.000 0.436 27 P HA -0.161 nan 4.420 nan 0.000 0.216 27 P C 0.981 178.309 177.300 0.046 0.000 1.150 27 P CA 1.197 64.330 63.100 0.055 0.000 0.837 27 P CB -0.019 31.708 31.700 0.044 0.000 0.786 28 L N -2.934 118.311 121.223 0.036 0.000 2.042 28 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 28 L C 1.407 178.205 176.870 -0.121 0.000 1.076 28 L CA 0.925 55.749 54.840 -0.025 0.000 0.749 28 L CB -0.921 41.102 42.059 -0.061 0.000 0.893 28 L HN -0.067 nan 8.230 nan 0.000 0.432 32 A N 2.653 125.524 122.820 0.084 0.000 2.388 32 A HA 0.399 4.718 4.320 -0.001 0.000 0.257 32 A C 0.123 177.817 177.584 0.182 0.000 1.095 32 A CA -0.343 51.822 52.037 0.213 0.000 0.791 32 A CB 0.369 19.577 19.000 0.347 0.000 1.029 32 A HN 0.413 nan 8.150 nan 0.000 0.489 33 R N 1.625 122.257 120.500 0.219 0.000 2.522 33 R HA 0.318 4.657 4.340 -0.001 0.000 0.284 33 R C 1.139 177.571 176.300 0.220 0.000 1.032 33 R CA 1.313 57.508 56.100 0.159 0.000 1.049 33 R CB -0.178 30.202 30.300 0.134 0.000 0.956 33 R HN 1.798 nan 8.270 nan 0.000 0.422 34 G N 2.853 111.706 108.800 0.088 0.000 2.148 34 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 34 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 34 G C -0.005 174.849 174.900 -0.077 0.000 0.981 34 G CA 0.185 45.338 45.100 0.089 0.000 0.670 34 G HN 0.743 nan 8.290 nan 0.000 0.528 35 C N 1.280 120.392 119.300 -0.313 0.000 2.307 35 C HA 0.736 5.195 4.460 -0.001 0.000 0.340 35 C C 1.122 175.677 174.990 -0.724 0.000 1.275 35 C CA -0.697 57.935 59.018 -0.643 0.000 1.811 35 C CB -0.078 27.226 27.740 -0.728 0.000 2.372 35 C HN 0.427 nan 8.230 nan 0.000 0.531 36 H N 3.529 122.415 119.070 -0.306 0.000 2.662 36 H HA 0.353 4.908 4.556 -0.001 0.000 0.268 36 H C 0.718 175.910 175.328 -0.227 0.000 1.152 36 H CA 0.716 56.645 56.048 -0.199 0.000 1.072 36 H CB 0.679 30.367 29.762 -0.123 0.000 1.660 36 H HN 0.951 nan 8.280 nan 0.000 0.584 37 G N 0.217 108.857 108.800 -0.266 0.000 2.368 37 G HA2 0.279 4.238 3.960 -0.001 0.000 0.303 37 G HA3 0.279 4.238 3.960 -0.001 0.000 0.303 37 G C -1.864 172.808 174.900 -0.379 0.000 1.590 37 G CA -0.714 44.237 45.100 -0.248 0.000 0.938 37 G HN 0.043 nan 8.290 nan 0.000 0.675 38 V N 0.044 119.754 119.914 -0.340 0.000 2.686 38 V HA 0.905 5.024 4.120 -0.001 0.000 0.306 38 V C 0.367 176.294 176.094 -0.279 0.000 1.065 38 V CA -0.169 61.872 62.300 -0.433 0.000 0.894 38 V CB 1.297 32.753 31.823 -0.611 0.000 1.004 38 V HN 1.972 nan 8.190 nan 0.000 0.424 39 A N 4.044 126.726 122.820 -0.229 0.000 2.413 39 A HA 0.991 5.310 4.320 -0.001 0.000 0.307 39 A C -1.597 175.897 177.584 -0.149 0.000 1.087 39 A CA -0.661 51.275 52.037 -0.169 0.000 0.750 39 A CB 1.895 20.856 19.000 -0.065 0.000 1.296 39 A HN 0.909 nan 8.150 nan 0.000 0.423 40 L N 2.053 123.146 121.223 -0.217 0.000 2.381 40 L HA 0.590 4.929 4.340 -0.001 0.000 0.274 40 L C -1.034 175.715 176.870 -0.203 0.000 0.988 40 L CA -0.024 54.770 54.840 -0.077 0.000 0.824 40 L CB 1.403 43.449 42.059 -0.022 0.000 1.263 40 L HN 0.780 nan 8.230 nan 0.000 0.410 41 H N 4.129 123.299 119.070 0.166 0.000 2.572 41 H HA 0.512 5.068 4.556 -0.001 0.000 0.359 41 H C -0.986 174.419 175.328 0.129 0.000 1.134 41 H CA -0.850 55.267 56.048 0.116 0.000 1.187 41 H CB 2.560 32.353 29.762 0.052 0.000 1.597 41 H HN 0.520 nan 8.280 nan 0.000 0.524 42 R N 1.264 121.813 120.500 0.082 0.000 2.562 42 R HA 0.266 4.606 4.340 -0.001 0.000 0.298 42 R C -0.429 175.785 176.300 -0.143 0.000 0.961 42 R CA -0.542 55.408 56.100 -0.250 0.000 0.881 42 R CB 1.765 31.838 30.300 -0.378 0.000 1.159 42 R HN 0.578 nan 8.270 nan 0.000 0.450 43 S N 3.315 118.901 115.700 -0.190 0.000 2.549 43 S HA 0.147 4.616 4.470 -0.001 0.000 0.279 43 S C 1.462 176.007 174.600 -0.091 0.000 1.321 43 S CA -0.500 57.641 58.200 -0.099 0.000 1.054 43 S CB 0.502 63.652 63.200 -0.083 0.000 0.899 43 S HN 0.626 nan 8.310 nan 0.000 0.497 44 I N 3.590 124.130 120.570 -0.049 0.000 2.400 44 I HA -0.032 4.137 4.170 -0.001 0.000 0.248 44 I C 2.141 178.239 176.117 -0.031 0.000 1.109 44 I CA 0.765 62.044 61.300 -0.035 0.000 1.425 44 I CB -0.324 37.664 38.000 -0.019 0.000 1.094 44 I HN 0.589 nan 8.210 nan 0.000 0.425 45 E N 1.346 121.529 120.200 -0.028 0.000 2.106 45 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 45 E C 0.669 177.254 176.600 -0.025 0.000 0.984 45 E CA 0.982 57.369 56.400 -0.022 0.000 0.806 45 E CB -0.004 29.686 29.700 -0.018 0.000 0.750 45 E HN 0.409 nan 8.360 nan 0.000 0.458 46 A N 0.470 123.268 122.820 -0.036 0.000 2.763 46 A HA 0.382 4.701 4.320 -0.001 0.000 0.325 46 A C -2.204 175.342 177.584 -0.064 0.000 1.209 46 A CA -1.285 50.730 52.037 -0.036 0.000 0.764 46 A CB 0.596 19.579 19.000 -0.029 0.000 1.120 46 A HN -0.092 nan 8.150 nan 0.000 0.463 47 P HA -0.140 nan 4.420 nan 0.000 0.228 47 P C 1.021 178.273 177.300 -0.080 0.000 1.151 47 P CA 1.166 64.214 63.100 -0.087 0.000 0.770 47 P CB 0.228 31.907 31.700 -0.034 0.000 0.786 48 Q N -1.195 118.592 119.800 -0.021 0.000 2.425 48 Q HA 0.067 4.406 4.340 -0.001 0.000 0.204 48 Q C 0.553 176.584 176.000 0.052 0.000 0.933 48 Q CA 0.251 56.086 55.803 0.052 0.000 0.939 48 Q CB 0.104 28.872 28.738 0.050 0.000 1.044 48 Q HN 0.301 nan 8.270 nan 0.000 0.513 49 R N 0.341 120.808 120.500 -0.054 0.000 2.297 49 R HA 0.365 4.704 4.340 -0.001 0.000 0.308 49 R C -1.181 175.042 176.300 -0.129 0.000 1.029 49 R CA -0.176 55.909 56.100 -0.025 0.000 0.929 49 R CB 0.807 31.091 30.300 -0.026 0.000 1.046 49 R HN 0.018 nan 8.270 nan 0.000 0.461 50 Y N -0.229 120.106 120.300 0.058 0.000 2.536 50 Y HA 0.300 4.850 4.550 -0.001 0.000 0.347 50 Y C 0.169 176.148 175.900 0.133 0.000 1.000 50 Y CA -0.639 57.551 58.100 0.151 0.000 1.051 50 Y CB 2.645 41.292 38.460 0.311 0.000 1.259 50 Y HN 0.411 nan 8.280 nan 0.000 0.468 51 T N 3.799 118.547 114.554 0.323 0.000 2.786 51 T HA 0.422 4.772 4.350 -0.001 0.000 0.283 51 T C -1.213 173.650 174.700 0.271 0.000 0.992 51 T CA -0.518 61.721 62.100 0.230 0.000 0.954 51 T CB 0.816 69.761 68.868 0.128 0.000 0.934 51 T HN 0.363 nan 8.240 nan 0.000 0.440 52 L N 4.908 126.250 121.223 0.198 0.000 2.275 52 L HA 0.657 4.996 4.340 -0.001 0.000 0.288 52 L C -0.917 175.949 176.870 -0.005 0.000 1.046 52 L CA -0.338 54.562 54.840 0.101 0.000 0.805 52 L CB 0.957 43.076 42.059 0.101 0.000 1.193 52 L HN 0.437 nan 8.230 nan 0.000 0.426 53 V N 6.128 126.016 119.914 -0.044 0.000 2.350 53 V HA 0.494 4.614 4.120 -0.001 0.000 0.285 53 V C -0.494 175.467 176.094 -0.223 0.000 1.014 53 V CA -0.608 61.636 62.300 -0.093 0.000 0.831 53 V CB 1.608 33.426 31.823 -0.007 0.000 1.000 53 V HN 0.512 nan 8.190 nan 0.000 0.433 54 V N 3.530 123.275 119.914 -0.281 0.000 2.495 54 V HA 0.511 4.631 4.120 -0.001 0.000 0.298 54 V C -0.702 175.108 176.094 -0.473 0.000 1.031 54 V CA -0.755 61.247 62.300 -0.496 0.000 0.871 54 V CB 2.188 33.632 31.823 -0.632 0.000 0.988 54 V HN 0.754 nan 8.190 nan 0.000 0.432 55 D N 3.322 123.394 120.400 -0.547 0.000 2.232 55 D HA 0.483 5.122 4.640 -0.001 0.000 0.242 55 D C -0.862 175.165 176.300 -0.455 0.000 1.093 55 D CA 0.200 54.008 54.000 -0.320 0.000 0.845 55 D CB 1.298 42.001 40.800 -0.163 0.000 1.124 55 D HN 0.479 nan 8.370 nan 0.000 0.467 56 W N 0.486 121.801 121.300 0.025 0.000 2.936 56 W HA 0.266 4.925 4.660 -0.002 0.000 0.338 56 W C 1.358 177.934 176.519 0.095 0.000 1.121 56 W CA -0.648 56.722 57.345 0.043 0.000 1.209 56 W CB 1.330 30.812 29.460 0.038 0.000 1.420 56 W HN 0.317 nan 8.180 nan 0.000 0.516 57 E N 0.241 120.673 120.200 0.387 0.000 2.072 57 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 57 E C 0.823 177.536 176.600 0.190 0.000 0.985 57 E CA 1.422 57.980 56.400 0.262 0.000 0.801 57 E CB 0.180 30.027 29.700 0.245 0.000 0.750 57 E HN 0.420 nan 8.360 nan 0.000 0.452 58 T N -3.606 111.058 114.554 0.184 0.000 2.883 58 T HA 0.285 4.635 4.350 -0.001 0.000 0.296 58 T C 1.003 175.698 174.700 -0.008 0.000 1.117 58 T CA -0.852 61.293 62.100 0.074 0.000 1.006 58 T CB 1.758 70.641 68.868 0.026 0.000 1.191 58 T HN -0.201 nan 8.240 nan 0.000 0.508 59 V N 1.165 121.012 119.914 -0.112 0.000 2.332 59 V HA -0.138 3.981 4.120 -0.001 0.000 0.248 59 V C 2.380 178.273 176.094 -0.335 0.000 1.055 59 V CA 2.163 64.266 62.300 -0.328 0.000 1.038 59 V CB -0.836 30.748 31.823 -0.397 0.000 0.651 59 V HN 0.892 nan 8.190 nan 0.000 0.450 60 D N 0.233 120.505 120.400 -0.214 0.000 2.149 60 D HA -0.168 4.471 4.640 -0.001 0.000 0.198 60 D C 2.005 178.178 176.300 -0.212 0.000 0.990 60 D CA 1.475 55.358 54.000 -0.195 0.000 0.839 60 D CB -0.607 40.123 40.800 -0.117 0.000 0.948 60 D HN 0.585 nan 8.370 nan 0.000 0.460 61 N N -0.598 118.001 118.700 -0.168 0.000 2.091 61 N HA -0.166 4.573 4.740 -0.001 0.000 0.193 61 N C 1.181 176.398 175.510 -0.489 0.000 1.021 61 N CA 0.885 53.846 53.050 -0.148 0.000 0.862 61 N CB -0.092 38.461 38.487 0.111 0.000 1.018 61 N HN 0.405 nan 8.380 nan 0.000 0.429 65 D N 0.559 120.890 120.400 -0.116 0.000 2.084 65 D HA -0.125 4.514 4.640 -0.001 0.000 0.194 65 D C 1.802 178.103 176.300 0.001 0.000 0.990 65 D CA 2.074 56.051 54.000 -0.038 0.000 0.826 65 D CB -0.114 40.694 40.800 0.014 0.000 0.971 65 D HN 0.434 nan 8.370 nan 0.000 0.453 66 F N 2.007 121.875 119.950 -0.137 0.000 2.128 66 F HA -0.073 4.453 4.527 -0.001 0.000 0.295 66 F C 2.222 177.967 175.800 -0.093 0.000 1.100 66 F CA 1.033 59.010 58.000 -0.038 0.000 1.260 66 F CB 0.027 39.052 39.000 0.042 0.000 1.009 66 F HN -0.274 nan 8.300 nan 0.000 0.476 67 R N 0.659 120.930 120.500 -0.383 0.000 2.105 67 R HA -0.153 4.187 4.340 -0.001 0.000 0.239 67 R C 1.875 177.919 176.300 -0.427 0.000 1.135 67 R CA 1.503 57.179 56.100 -0.707 0.000 0.967 67 R CB -1.104 28.822 30.300 -0.624 0.000 0.861 67 R HN 0.516 nan 8.270 nan 0.000 0.442 68 Q N 0.605 120.262 119.800 -0.240 0.000 2.365 68 Q HA 0.046 4.385 4.340 -0.001 0.000 0.203 68 Q C 0.150 176.106 176.000 -0.073 0.000 0.929 68 Q CA -0.037 55.693 55.803 -0.122 0.000 0.948 68 Q CB 0.477 29.159 28.738 -0.094 0.000 1.043 68 Q HN 0.200 nan 8.270 nan 0.000 0.505 69 S N -1.600 114.040 115.700 -0.100 0.000 2.681 69 S HA 0.599 5.069 4.470 -0.001 0.000 0.299 69 S C 0.987 175.566 174.600 -0.036 0.000 1.113 69 S CA -0.375 57.789 58.200 -0.059 0.000 1.013 69 S CB 1.728 64.894 63.200 -0.056 0.000 1.076 69 S HN 0.127 nan 8.310 nan 0.000 0.534 70 A N 0.830 123.640 122.820 -0.016 0.000 1.972 70 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 70 A C 1.606 179.179 177.584 -0.019 0.000 1.169 70 A CA 1.713 53.744 52.037 -0.009 0.000 0.635 70 A CB -1.010 17.989 19.000 -0.002 0.000 0.810 70 A HN 0.857 nan 8.150 nan 0.000 0.446 71 D N -1.206 119.179 120.400 -0.025 0.000 2.219 71 D HA -0.098 4.541 4.640 -0.001 0.000 0.205 71 D C 1.467 177.741 176.300 -0.044 0.000 0.970 71 D CA 0.784 54.783 54.000 -0.001 0.000 0.851 71 D CB -0.397 40.453 40.800 0.083 0.000 0.943 71 D HN 0.465 nan 8.370 nan 0.000 0.488 72 F N 1.867 121.557 119.950 -0.432 0.000 2.161 72 F HA -0.209 4.317 4.527 -0.002 0.000 0.300 72 F C 2.066 177.867 175.800 0.001 0.000 1.089 72 F CA 1.334 59.087 58.000 -0.413 0.000 1.282 72 F CB 0.015 38.677 39.000 -0.564 0.000 1.010 72 F HN -0.140 nan 8.300 nan 0.000 0.485 73 Q N 0.044 119.723 119.800 -0.202 0.000 2.096 73 Q HA -0.163 4.176 4.340 -0.001 0.000 0.197 73 Q C 2.179 178.084 176.000 -0.159 0.000 0.964 73 Q CA 1.487 57.156 55.803 -0.224 0.000 0.838 73 Q CB -0.611 28.074 28.738 -0.089 0.000 0.906 73 Q HN 0.466 nan 8.270 nan 0.000 0.444 74 E N 0.946 121.106 120.200 -0.067 0.000 2.077 74 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 74 E C 1.577 178.182 176.600 0.009 0.000 0.989 74 E CA 1.199 57.584 56.400 -0.025 0.000 0.800 74 E CB -0.444 29.266 29.700 0.016 0.000 0.746 74 E HN 0.499 nan 8.360 nan 0.000 0.452 75 W N 1.042 122.273 121.300 -0.116 0.000 2.317 75 W HA -0.281 4.378 4.660 -0.002 0.000 0.318 75 W C 1.600 178.059 176.519 -0.100 0.000 1.227 75 W CA 1.606 58.921 57.345 -0.050 0.000 1.269 75 W CB -0.293 29.213 29.460 0.078 0.000 1.155 75 W HN 0.049 nan 8.180 nan 0.000 0.484 76 R N 0.814 121.047 120.500 -0.445 0.000 2.105 76 R HA -0.142 4.197 4.340 -0.001 0.000 0.239 76 R C 2.140 178.175 176.300 -0.443 0.000 1.135 76 R CA 1.717 57.479 56.100 -0.562 0.000 0.967 76 R CB -0.964 29.058 30.300 -0.463 0.000 0.861 76 R HN 0.340 nan 8.270 nan 0.000 0.442 77 K N 0.275 120.498 120.400 -0.296 0.000 2.103 77 K HA -0.072 4.248 4.320 -0.001 0.000 0.207 77 K C 2.189 178.644 176.600 -0.240 0.000 1.048 77 K CA 1.035 57.188 56.287 -0.223 0.000 0.930 77 K CB -0.146 32.268 32.500 -0.143 0.000 0.716 77 K HN 0.108 nan 8.250 nan 0.000 0.444 78 L N 0.058 121.123 121.223 -0.264 0.000 2.109 78 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 78 L C 2.084 178.749 176.870 -0.341 0.000 1.086 78 L CA 0.911 55.607 54.840 -0.239 0.000 0.760 78 L CB -0.021 41.951 42.059 -0.146 0.000 0.910 78 L HN 0.118 nan 8.230 nan 0.000 0.437 79 V N -6.125 113.437 119.914 -0.587 0.000 3.562 79 V HA 0.359 4.478 4.120 -0.001 0.000 0.270 79 V C 2.037 177.575 176.094 -0.927 0.000 1.418 79 V CA 0.523 62.453 62.300 -0.618 0.000 1.033 79 V CB -0.327 31.099 31.823 -0.662 0.000 0.820 79 V HN 0.195 nan 8.190 nan 0.000 0.441 80 G N 1.014 109.225 108.800 -0.982 0.000 2.475 80 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.220 80 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.220 80 G C 1.391 175.900 174.900 -0.653 0.000 1.125 80 G CA 1.666 46.162 45.100 -1.006 0.000 0.755 80 G HN 0.849 nan 8.290 nan 0.000 0.565 81 E N -0.630 119.322 120.200 -0.413 0.000 2.481 81 E HA 0.078 4.427 4.350 -0.001 0.000 0.195 81 E C 2.083 178.577 176.600 -0.176 0.000 1.047 81 E CA 0.912 57.176 56.400 -0.226 0.000 0.867 81 E CB -0.909 28.697 29.700 -0.158 0.000 0.858 81 E HN 0.517 nan 8.360 nan 0.000 0.513 82 C N 0.336 119.490 119.300 -0.244 0.000 2.468 82 C HA 0.302 4.761 4.460 -0.001 0.000 0.277 82 C C 0.714 175.703 174.990 -0.002 0.000 1.400 82 C CA -0.906 58.047 59.018 -0.110 0.000 1.770 82 C CB -1.217 26.490 27.740 -0.054 0.000 1.905 82 C HN 0.563 nan 8.230 nan 0.000 0.519 83 F N 0.904 120.777 119.950 -0.128 0.000 2.518 83 F HA 0.356 4.882 4.527 -0.001 0.000 0.359 83 F C 1.225 176.983 175.800 -0.070 0.000 1.118 83 F CA -0.614 57.312 58.000 -0.124 0.000 1.287 83 F CB 0.037 38.988 39.000 -0.082 0.000 1.132 83 F HN 0.077 nan 8.300 nan 0.000 0.587 84 A N 1.837 124.735 122.820 0.129 0.000 2.044 84 A HA 0.162 4.481 4.320 -0.001 0.000 0.213 84 A C 0.336 177.955 177.584 0.057 0.000 1.169 84 A CA 0.675 52.751 52.037 0.065 0.000 0.724 84 A CB -0.279 18.741 19.000 0.033 0.000 0.840 84 A HN 0.811 nan 8.150 nan 0.000 0.463 85 E N -1.482 118.749 120.200 0.052 0.000 2.447 85 E HA 0.502 4.851 4.350 -0.001 0.000 0.279 85 E C -3.222 173.388 176.600 0.017 0.000 1.053 85 E CA -2.424 54.000 56.400 0.040 0.000 0.840 85 E CB 0.392 30.100 29.700 0.013 0.000 1.409 85 E HN -0.112 nan 8.360 nan 0.000 0.461 86 P HA 0.201 nan 4.420 nan 0.000 0.267 86 P C -2.422 174.840 177.300 -0.062 0.000 1.205 86 P CA -0.773 62.345 63.100 0.029 0.000 0.765 86 P CB -0.232 31.514 31.700 0.078 0.000 0.828 87 P HA -0.001 nan 4.420 nan 0.000 0.265 87 P C -0.463 176.832 177.300 -0.008 0.000 1.187 87 P CA 0.363 63.371 63.100 -0.153 0.000 0.766 87 P CB 0.388 31.989 31.700 -0.165 0.000 0.820 88 Q N 1.221 121.025 119.800 0.006 0.000 2.296 88 Q HA 0.377 4.717 4.340 -0.001 0.000 0.257 88 Q C -0.791 175.262 176.000 0.088 0.000 0.942 88 Q CA -0.592 55.240 55.803 0.049 0.000 0.939 88 Q CB 1.263 30.022 28.738 0.036 0.000 1.198 88 Q HN 0.209 nan 8.270 nan 0.000 0.429 89 V N 4.505 124.484 119.914 0.107 0.000 2.495 89 V HA 0.433 4.553 4.120 -0.001 0.000 0.298 89 V C -0.147 176.012 176.094 0.107 0.000 1.031 89 V CA -0.669 61.684 62.300 0.088 0.000 0.871 89 V CB 1.456 33.357 31.823 0.129 0.000 0.988 89 V HN 0.822 nan 8.190 nan 0.000 0.432 90 H N 2.785 121.771 119.070 -0.140 0.000 2.942 90 H HA 0.674 5.229 4.556 -0.001 0.000 0.316 90 H C -1.779 173.325 175.328 -0.373 0.000 1.323 90 H CA -0.904 55.069 56.048 -0.125 0.000 1.144 90 H CB 1.886 31.642 29.762 -0.010 0.000 1.866 90 H HN 0.642 nan 8.280 nan 0.000 0.545 91 H N -0.583 118.461 119.070 -0.043 0.000 2.690 91 H HA 0.519 5.074 4.556 -0.001 0.000 0.368 91 H C -0.573 174.743 175.328 -0.021 0.000 1.150 91 H CA -0.637 55.370 56.048 -0.067 0.000 1.174 91 H CB 2.321 32.103 29.762 0.033 0.000 1.684 91 H HN 0.542 nan 8.280 nan 0.000 0.538 92 E N 1.169 121.397 120.200 0.048 0.000 2.369 92 E HA 0.369 4.718 4.350 -0.001 0.000 0.270 92 E C -0.927 175.716 176.600 0.072 0.000 0.909 92 E CA -1.083 55.359 56.400 0.069 0.000 0.775 92 E CB 2.745 32.459 29.700 0.024 0.000 1.270 92 E HN 0.429 nan 8.360 nan 0.000 0.445 93 Q N 1.124 120.963 119.800 0.065 0.000 2.365 93 Q HA 0.276 4.615 4.340 -0.001 0.000 0.269 93 Q C -1.058 174.963 176.000 0.034 0.000 1.061 93 Q CA -0.748 55.084 55.803 0.049 0.000 0.816 93 Q CB 2.729 31.497 28.738 0.049 0.000 1.325 93 Q HN 0.249 nan 8.270 nan 0.000 0.446 94 K N 1.821 122.235 120.400 0.023 0.000 2.383 94 K HA 0.118 4.438 4.320 -0.001 0.000 0.286 94 K C 0.164 176.772 176.600 0.013 0.000 1.051 94 K CA -0.015 56.280 56.287 0.014 0.000 0.974 94 K CB 0.613 33.116 32.500 0.005 0.000 0.968 94 K HN 0.416 nan 8.250 nan 0.000 0.475 95 V N 5.143 125.065 119.914 0.012 0.000 2.581 95 V HA 0.074 4.193 4.120 -0.001 0.000 0.240 95 V C 0.819 176.917 176.094 0.006 0.000 1.054 95 V CA 0.611 62.917 62.300 0.011 0.000 1.076 95 V CB -0.208 31.622 31.823 0.013 0.000 0.748 95 V HN 0.655 nan 8.190 nan 0.000 0.474 96 L N 0.000 121.226 121.223 0.004 0.000 2.949 96 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 96 L CA 0.000 54.841 54.840 0.001 0.000 0.813 96 L CB 0.000 42.060 42.059 0.001 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502