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 2crz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPPG PCLPPRLQGR PKAKEIQLRW GPPLVDGGSP ISCYSVEMSP DATA SEQUENCE IEKDEPREVY QGSEVECTVS SLLPGKTYSF RLRAANKMGF GPFSEKCDIT DATA SEQUENCE TAPGSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N 1.574 117.273 115.700 -0.001 0.000 2.558 2 S HA -0.005 4.464 4.470 -0.002 0.000 0.287 2 S C 0.371 174.970 174.600 -0.001 0.000 1.321 2 S CA 0.473 58.672 58.200 -0.002 0.000 1.048 2 S CB 1.905 65.104 63.200 -0.002 0.000 0.844 2 S HN 0.492 8.801 8.310 -0.001 0.000 0.512 3 S N 1.545 117.244 115.700 -0.001 0.000 2.591 3 S HA 0.052 4.522 4.470 -0.000 0.000 0.235 3 S C 0.661 175.261 174.600 -0.001 0.000 1.074 3 S CA 0.528 58.727 58.200 -0.000 0.000 0.925 3 S CB 0.636 63.836 63.200 0.000 0.000 0.818 3 S HN 0.519 8.828 8.310 -0.001 0.000 0.535 4 G N 0.151 108.950 108.800 -0.001 0.000 2.916 4 G HA2 0.389 4.348 3.960 -0.001 0.000 0.144 4 G HA3 0.389 4.348 3.960 -0.001 0.000 0.144 4 G C -1.294 173.605 174.900 -0.003 0.000 1.484 4 G CA 0.027 45.127 45.100 -0.001 0.000 0.984 4 G HN 0.118 8.407 8.290 -0.002 0.000 0.720 5 S N -0.302 115.396 115.700 -0.003 0.000 2.552 5 S HA 0.175 4.642 4.470 -0.005 0.000 0.272 5 S C -1.108 173.488 174.600 -0.007 0.000 1.150 5 S CA 0.274 58.471 58.200 -0.005 0.000 0.849 5 S CB 1.911 65.108 63.200 -0.004 0.000 1.113 5 S HN -0.218 8.091 8.310 -0.003 0.000 0.458 6 S N 1.867 117.562 115.700 -0.009 0.000 2.617 6 S HA 0.283 4.838 4.470 -0.012 -0.092 0.259 6 S C 0.195 174.786 174.600 -0.015 0.000 1.301 6 S CA 0.088 58.279 58.200 -0.013 0.000 0.984 6 S CB 0.652 63.841 63.200 -0.017 0.000 0.954 6 S HN 0.036 8.340 8.310 -0.009 0.000 0.572 7 G N -1.210 107.578 108.800 -0.020 0.000 2.490 7 G HA2 0.205 4.153 3.960 -0.020 0.000 0.308 7 G HA3 0.205 4.156 3.960 -0.015 0.000 0.308 7 G C -3.426 171.455 174.900 -0.032 0.000 1.286 7 G CA 0.036 45.124 45.100 -0.021 0.000 0.825 7 G HN -0.476 7.801 8.290 -0.023 0.000 0.479 8 P HA 0.313 4.872 4.420 -0.075 -0.184 0.272 8 P C -1.615 175.660 177.300 -0.042 0.000 1.230 8 P CA -1.934 61.137 63.100 -0.048 0.000 0.788 8 P CB -0.680 31.003 31.700 -0.029 0.000 0.949 9 P HA -0.049 4.464 4.420 -0.021 -0.106 0.271 9 P C -0.102 177.192 177.300 -0.010 0.000 1.218 9 P CA -0.334 62.747 63.100 -0.032 0.000 0.780 9 P CB 0.929 32.603 31.700 -0.043 0.000 0.901 10 G N -0.031 108.773 108.800 0.008 0.000 2.527 10 G HA2 0.008 3.975 3.960 0.012 0.000 0.279 10 G HA3 0.008 3.980 3.960 0.021 0.000 0.279 10 G C -2.002 172.914 174.900 0.026 0.000 1.374 10 G CA -1.324 43.786 45.100 0.016 0.000 1.053 10 G HN 0.171 8.467 8.290 0.010 0.000 0.539 11 P HA -0.047 4.556 4.420 0.047 -0.155 0.269 11 P C -0.480 176.854 177.300 0.058 0.000 1.263 11 P CA -0.689 62.440 63.100 0.047 0.000 0.813 11 P CB -0.598 31.130 31.700 0.048 0.000 0.868 12 C N 4.552 123.894 119.300 0.069 0.000 2.713 12 C HA 0.024 4.533 4.460 0.082 0.000 0.330 12 C C -0.510 174.523 174.990 0.071 0.000 1.416 12 C CA 0.547 59.614 59.018 0.081 0.000 2.351 12 C CB 0.934 28.734 27.740 0.100 0.000 2.388 12 C HN -0.009 8.260 8.230 0.065 0.000 0.729 13 L N -0.542 120.722 121.223 0.068 0.000 2.375 13 L HA 0.209 4.584 4.340 0.058 0.000 0.268 13 L C -2.073 174.830 176.870 0.054 0.000 1.058 13 L CA -1.749 53.128 54.840 0.061 0.000 0.803 13 L CB 0.176 42.272 42.059 0.061 0.000 1.212 13 L HN 0.289 8.564 8.230 0.075 0.000 0.451 14 P HA 0.191 4.630 4.420 0.031 0.000 0.271 14 P C -2.144 175.188 177.300 0.053 0.000 1.216 14 P CA -2.010 61.115 63.100 0.043 0.000 0.776 14 P CB -0.781 30.947 31.700 0.047 0.000 0.881 15 P HA -0.047 4.513 4.420 0.234 0.000 0.271 15 P C -1.155 176.181 177.300 0.059 0.000 1.216 15 P CA -0.502 62.659 63.100 0.103 0.000 0.771 15 P CB 0.901 32.612 31.700 0.020 0.000 0.864 16 R N 1.050 121.595 120.500 0.074 0.000 2.221 16 R HA 0.149 4.492 4.340 0.005 0.000 0.327 16 R C -0.224 176.064 176.300 -0.019 0.000 1.033 16 R CA -2.300 53.810 56.100 0.016 0.000 0.887 16 R CB 0.911 31.219 30.300 0.013 0.000 1.057 16 R HN -0.287 8.059 8.270 0.127 0.000 0.455 17 L N 5.987 127.176 121.223 -0.056 0.000 2.660 17 L HA -0.248 4.175 4.340 -0.133 -0.162 0.272 17 L C -0.607 176.225 176.870 -0.064 0.000 1.194 17 L CA 0.875 55.661 54.840 -0.090 0.000 0.945 17 L CB -0.251 41.754 42.059 -0.090 0.000 1.212 17 L HN 0.427 8.627 8.230 -0.049 0.000 0.490 18 Q N 7.854 127.612 119.800 -0.070 0.000 2.373 18 Q HA -0.009 4.297 4.340 -0.057 0.000 0.255 18 Q C 1.138 177.106 176.000 -0.054 0.000 0.980 18 Q CA 0.343 56.109 55.803 -0.062 0.000 0.882 18 Q CB 1.597 30.291 28.738 -0.073 0.000 1.249 18 Q HN 0.301 8.458 8.270 -0.084 0.062 0.438 19 G N 3.012 111.785 108.800 -0.045 0.000 2.686 19 G HA2 -0.341 3.600 3.960 -0.031 0.000 0.359 19 G HA3 -0.341 3.598 3.960 -0.035 0.000 0.359 19 G C -0.677 174.203 174.900 -0.033 0.000 1.222 19 G CA 1.281 46.360 45.100 -0.036 0.000 0.956 19 G HN 0.286 8.548 8.290 -0.046 0.000 0.565 20 R N 1.171 121.653 120.500 -0.030 0.000 2.686 20 R HA 0.422 4.747 4.340 -0.026 0.000 0.286 20 R C -1.744 174.538 176.300 -0.030 0.000 0.969 20 R CA -3.081 53.003 56.100 -0.026 0.000 0.898 20 R CB 0.558 30.848 30.300 -0.017 0.000 1.183 20 R HN 0.056 8.307 8.270 -0.030 0.000 0.456 21 P HA 0.024 4.415 4.420 -0.048 0.000 0.273 21 P C -1.245 176.045 177.300 -0.018 0.000 1.250 21 P CA -0.515 62.566 63.100 -0.031 0.000 0.793 21 P CB 0.943 32.631 31.700 -0.021 0.000 1.011 22 K N -2.418 117.971 120.400 -0.018 0.000 2.279 22 K HA 0.368 4.684 4.320 -0.007 0.000 0.238 22 K C 1.563 178.161 176.600 -0.004 0.000 1.084 22 K CA -2.605 53.676 56.287 -0.010 0.000 0.885 22 K CB 2.461 34.953 32.500 -0.014 0.000 1.319 22 K HN 0.235 8.470 8.250 -0.025 0.000 0.494 23 A N 1.108 123.928 122.820 -0.001 0.000 1.855 23 A HA -0.123 4.367 4.320 0.015 -0.161 0.215 23 A C 0.717 178.300 177.584 -0.003 0.000 1.191 23 A CA 3.554 55.595 52.037 0.006 0.000 0.613 23 A CB 0.161 19.166 19.000 0.008 0.000 0.829 23 A HN 0.652 8.801 8.150 -0.002 0.000 0.442 24 K N -5.240 115.151 120.400 -0.014 0.000 2.438 24 K HA 0.210 4.513 4.320 -0.050 -0.013 0.205 24 K C -1.233 175.340 176.600 -0.046 0.000 1.033 24 K CA -0.467 55.800 56.287 -0.034 0.000 1.089 24 K CB 1.261 33.751 32.500 -0.017 0.000 0.857 24 K HN 0.081 8.325 8.250 -0.010 0.000 0.522 25 E N -1.942 118.237 120.200 -0.036 0.000 2.429 25 E HA 0.618 5.077 4.350 -0.030 -0.127 0.276 25 E C -1.852 174.726 176.600 -0.037 0.000 0.953 25 E CA -1.106 55.277 56.400 -0.029 0.000 0.787 25 E CB 4.215 33.906 29.700 -0.014 0.000 1.307 25 E HN -0.508 7.665 8.360 -0.028 0.170 0.458 26 I N -2.075 118.468 120.570 -0.044 0.000 2.787 26 I HA 0.265 4.392 4.170 -0.072 0.000 0.294 26 I C -2.392 173.663 176.117 -0.103 0.000 1.365 26 I CA -0.725 60.522 61.300 -0.088 0.000 1.029 26 I CB 4.433 42.344 38.000 -0.148 0.000 1.313 26 I HN 0.726 8.815 8.210 -0.027 0.105 0.431 27 Q N 3.564 123.302 119.800 -0.104 0.000 2.245 27 Q HA 0.522 4.952 4.340 -0.067 -0.131 0.256 27 Q C -0.461 175.471 176.000 -0.112 0.000 0.942 27 Q CA -0.592 55.159 55.803 -0.087 0.000 0.896 27 Q CB 2.573 31.272 28.738 -0.065 0.000 1.272 27 Q HN 0.304 8.516 8.270 -0.097 0.000 0.442 28 L N 1.364 122.549 121.223 -0.063 0.000 2.350 28 L HA 0.540 5.037 4.340 -0.052 -0.188 0.260 28 L C -1.453 175.429 176.870 0.020 0.000 1.015 28 L CA -1.079 53.764 54.840 0.006 0.000 0.821 28 L CB 4.204 46.311 42.059 0.081 0.000 1.370 28 L HN 0.404 8.611 8.230 -0.039 0.000 0.416 29 R N 0.492 121.026 120.500 0.056 0.000 2.569 29 R HA 0.419 4.635 4.340 -0.411 -0.123 0.293 29 R C -1.476 174.827 176.300 0.005 0.000 1.186 29 R CA -0.388 55.633 56.100 -0.132 0.000 0.956 29 R CB 2.581 32.794 30.300 -0.146 0.000 1.196 29 R HN 0.159 8.400 8.270 0.107 0.093 0.444 30 W N 4.880 126.090 121.300 -0.151 0.000 3.075 30 W HA 0.473 5.067 4.660 -0.111 0.000 0.334 30 W C -2.239 174.178 176.519 -0.169 0.000 1.288 30 W CA -1.905 55.352 57.345 -0.147 0.000 1.095 30 W CB 1.203 30.567 29.460 -0.159 0.000 1.564 30 W HN 0.858 8.531 8.180 -0.845 0.000 0.629 31 G N -1.520 107.310 108.800 0.049 0.000 2.766 31 G HA2 0.329 4.155 3.960 -0.223 0.000 0.288 31 G HA3 0.329 4.261 3.960 -0.047 0.000 0.288 31 G C -2.538 172.347 174.900 -0.024 0.000 1.408 31 G CA -1.827 43.225 45.100 -0.079 0.000 0.852 31 G HN -0.092 8.332 8.290 0.223 0.000 0.487 32 P HA 0.242 4.796 4.420 0.223 0.000 0.271 32 P C -1.777 175.600 177.300 0.128 0.000 1.216 32 P CA -1.340 61.840 63.100 0.134 0.000 0.776 32 P CB -0.327 31.472 31.700 0.165 0.000 0.881 33 P HA 0.164 4.643 4.420 0.098 0.000 0.272 33 P C -0.134 177.218 177.300 0.086 0.000 1.240 33 P CA -0.885 62.288 63.100 0.122 0.000 0.791 33 P CB 1.033 32.816 31.700 0.138 0.000 0.978 34 L N -1.058 120.202 121.223 0.062 0.000 2.162 34 L HA -0.007 4.359 4.340 0.044 0.000 0.205 34 L C 0.805 177.698 176.870 0.037 0.000 1.086 34 L CA 0.809 55.675 54.840 0.044 0.000 0.778 34 L CB 0.445 42.525 42.059 0.035 0.000 0.928 34 L HN 0.222 8.488 8.230 0.060 0.000 0.446 35 V N -0.611 119.325 119.914 0.037 0.000 2.259 35 V HA 0.004 4.137 4.120 0.020 0.000 0.267 35 V C -1.223 174.884 176.094 0.022 0.000 1.051 35 V CA -0.933 61.383 62.300 0.025 0.000 0.830 35 V CB 0.013 31.848 31.823 0.021 0.000 1.080 35 V HN -0.548 7.669 8.190 0.044 0.000 0.467 36 D N 5.294 125.704 120.400 0.016 0.000 2.352 36 D HA -0.074 4.566 4.640 0.001 0.000 0.236 36 D C 0.996 177.284 176.300 -0.020 0.000 1.148 36 D CA -1.439 52.561 54.000 -0.001 0.000 0.844 36 D CB -0.564 40.236 40.800 -0.001 0.000 0.933 36 D HN 0.269 8.649 8.370 0.017 0.000 0.507 37 G N -1.635 107.158 108.800 -0.012 0.000 2.180 37 G HA2 -0.415 3.539 3.960 -0.010 0.000 0.263 37 G HA3 -0.415 3.818 3.960 -0.026 -0.289 0.263 37 G C 0.282 175.172 174.900 -0.017 0.000 0.989 37 G CA 0.526 45.616 45.100 -0.017 0.000 0.692 37 G HN 0.133 8.300 8.290 -0.002 0.121 0.526 38 G N -2.750 106.042 108.800 -0.013 0.000 2.258 38 G HA2 -0.391 3.564 3.960 -0.007 0.000 0.233 38 G HA3 -0.391 3.562 3.960 -0.012 0.000 0.233 38 G C -0.592 174.298 174.900 -0.017 0.000 1.006 38 G CA -0.109 44.984 45.100 -0.012 0.000 0.620 38 G HN 0.443 8.892 8.290 -0.009 -0.165 0.511 39 S N 1.527 117.210 115.700 -0.028 0.000 2.549 39 S HA 0.405 4.858 4.470 -0.029 0.000 0.297 39 S C -2.238 172.336 174.600 -0.043 0.000 1.115 39 S CA -2.692 55.486 58.200 -0.036 0.000 1.059 39 S CB 1.437 64.608 63.200 -0.048 0.000 1.046 39 S HN -0.560 7.621 8.310 -0.031 0.110 0.506 40 P HA -0.008 4.397 4.420 -0.025 0.000 0.270 40 P C -0.416 176.837 177.300 -0.079 0.000 1.242 40 P CA -0.401 62.675 63.100 -0.041 0.000 0.768 40 P CB 0.242 31.924 31.700 -0.029 0.000 0.820 41 I N 4.021 124.533 120.570 -0.096 0.000 3.224 41 I HA -0.509 3.512 4.170 -0.248 0.000 0.306 41 I C 0.375 176.362 176.117 -0.218 0.000 1.231 41 I CA 1.558 62.731 61.300 -0.211 0.000 1.421 41 I CB -0.710 37.126 38.000 -0.272 0.000 1.315 41 I HN 0.320 8.498 8.210 -0.053 0.000 0.581 42 S N 3.530 119.045 115.700 -0.308 0.000 2.830 42 S HA 0.222 4.604 4.470 -0.146 0.000 0.249 42 S C -0.900 173.558 174.600 -0.237 0.000 1.084 42 S CA 1.289 59.358 58.200 -0.219 0.000 0.852 42 S CB 1.916 65.006 63.200 -0.184 0.000 0.802 42 S HN 0.710 8.769 8.310 -0.419 0.000 0.481 43 C N -0.020 119.053 119.300 -0.378 0.000 3.090 43 C HA 0.355 4.843 4.460 -0.129 -0.105 0.347 43 C C -2.200 172.577 174.990 -0.355 0.000 1.147 43 C CA -0.435 58.435 59.018 -0.247 0.000 1.305 43 C CB 2.812 30.511 27.740 -0.068 0.000 1.692 43 C HN -0.559 7.371 8.230 -0.500 0.000 0.506 44 Y N 1.058 121.465 120.300 0.178 0.000 2.568 44 Y HA 0.336 5.071 4.550 0.120 -0.113 0.327 44 Y C -0.639 175.482 175.900 0.368 0.000 1.163 44 Y CA -1.169 57.086 58.100 0.257 0.000 1.219 44 Y CB 3.245 41.958 38.460 0.422 0.000 1.308 44 Y HN 0.937 9.418 8.280 0.335 0.000 0.503 45 S N -1.870 114.147 115.700 0.529 0.000 2.614 45 S HA 0.404 5.300 4.470 0.455 -0.153 0.275 45 S C -1.624 173.216 174.600 0.399 0.000 1.161 45 S CA -0.568 57.905 58.200 0.454 0.000 0.969 45 S CB 1.958 65.407 63.200 0.415 0.000 1.059 45 S HN 0.763 9.356 8.310 0.471 0.000 0.482 46 V N 8.079 128.199 119.914 0.343 0.000 2.347 46 V HA 0.189 4.539 4.120 0.154 -0.138 0.280 46 V C -1.951 174.240 176.094 0.161 0.000 1.021 46 V CA -0.637 61.761 62.300 0.164 0.000 0.847 46 V CB 2.016 33.794 31.823 -0.074 0.000 0.990 46 V HN 0.270 8.725 8.190 0.443 0.000 0.444 47 E N 8.837 129.029 120.200 -0.013 0.000 2.073 47 E HA 0.187 4.495 4.350 -0.070 0.000 0.269 47 E C -1.313 175.112 176.600 -0.292 0.000 0.917 47 E CA -1.631 54.627 56.400 -0.236 0.000 0.757 47 E CB 1.667 30.971 29.700 -0.660 0.000 1.111 47 E HN 0.094 8.429 8.360 -0.042 0.000 0.410 48 M N 8.930 128.405 119.600 -0.208 0.000 2.314 48 M HA 0.326 4.601 4.480 -0.558 -0.130 0.342 48 M C -1.992 174.099 176.300 -0.348 0.000 1.171 48 M CA -0.139 54.902 55.300 -0.432 0.000 1.098 48 M CB 2.916 35.198 32.600 -0.529 0.000 1.559 48 M HN -0.282 7.943 8.290 -0.109 0.000 0.459 49 S N 3.177 118.642 115.700 -0.391 0.000 2.572 49 S HA 0.614 4.987 4.470 -0.162 0.000 0.274 49 S C -2.856 171.599 174.600 -0.242 0.000 1.150 49 S CA -3.247 54.812 58.200 -0.235 0.000 0.944 49 S CB 2.398 65.468 63.200 -0.217 0.000 1.071 49 S HN 0.977 8.841 8.310 -0.562 0.109 0.479 50 P HA 0.293 4.092 4.420 -1.035 0.000 0.269 50 P C 0.600 177.672 177.300 -0.380 0.000 1.263 50 P CA -0.292 62.468 63.100 -0.566 0.000 0.813 50 P CB -0.156 31.241 31.700 -0.505 0.000 0.868 51 I N 5.556 125.921 120.570 -0.342 0.000 2.227 51 I HA -0.499 3.573 4.170 -0.164 0.000 0.250 51 I C 0.449 176.457 176.117 -0.181 0.000 1.087 51 I CA 2.929 64.106 61.300 -0.206 0.000 1.352 51 I CB 0.279 38.187 38.000 -0.153 0.000 1.043 51 I HN 0.069 8.044 8.210 -0.392 0.000 0.425 52 E N -3.038 117.027 120.200 -0.225 0.000 2.058 52 E HA -0.273 4.002 4.350 -0.125 0.000 0.194 52 E C 0.212 176.735 176.600 -0.129 0.000 0.997 52 E CA 1.526 57.828 56.400 -0.162 0.000 0.801 52 E CB -0.086 29.510 29.700 -0.174 0.000 0.746 52 E HN 0.304 8.449 8.360 -0.320 0.023 0.450 53 K N -1.627 118.685 120.400 -0.147 0.000 2.422 53 K HA 0.172 4.439 4.320 -0.089 0.000 0.251 53 K C -1.690 174.843 176.600 -0.112 0.000 0.933 53 K CA -1.695 54.528 56.287 -0.107 0.000 0.798 53 K CB 2.254 34.702 32.500 -0.087 0.000 1.238 53 K HN -0.088 7.948 8.250 -0.196 0.096 0.428 54 D N 4.402 124.749 120.400 -0.088 0.000 2.455 54 D HA -0.087 4.490 4.640 -0.106 0.000 0.234 54 D C -0.765 175.488 176.300 -0.079 0.000 1.224 54 D CA 1.156 55.104 54.000 -0.087 0.000 0.999 54 D CB -0.895 39.864 40.800 -0.069 0.000 1.072 54 D HN 0.266 8.591 8.370 -0.075 0.000 0.514 55 E N 4.603 124.749 120.200 -0.091 0.000 3.898 55 E HA 0.380 4.694 4.350 -0.061 0.000 0.219 55 E C -2.468 174.080 176.600 -0.087 0.000 1.207 55 E CA -3.794 52.562 56.400 -0.073 0.000 1.240 55 E CB 1.273 30.940 29.700 -0.055 0.000 1.239 55 E HN -0.455 7.838 8.360 -0.112 0.000 0.422 56 P HA 0.174 4.706 4.420 -0.176 -0.217 0.271 56 P C -0.928 176.314 177.300 -0.097 0.000 1.226 56 P CA -0.263 62.752 63.100 -0.142 0.000 0.765 56 P CB 0.353 31.947 31.700 -0.176 0.000 0.835 57 R N 2.411 122.856 120.500 -0.091 0.000 2.522 57 R HA 0.194 4.514 4.340 -0.032 0.000 0.283 57 R C -1.766 174.523 176.300 -0.018 0.000 1.074 57 R CA -2.577 53.498 56.100 -0.042 0.000 0.925 57 R CB 1.572 31.857 30.300 -0.026 0.000 1.205 57 R HN -0.150 8.048 8.270 -0.119 0.000 0.436 58 E N 5.452 125.662 120.200 0.017 0.000 2.757 58 E HA -0.275 4.278 4.350 0.095 -0.146 0.238 58 E C 0.111 176.755 176.600 0.073 0.000 1.057 58 E CA 0.890 57.328 56.400 0.064 0.000 0.952 58 E CB 0.068 29.800 29.700 0.053 0.000 0.934 58 E HN 0.292 8.659 8.360 0.012 0.000 0.518 59 V N 3.785 123.767 119.914 0.113 0.000 3.471 59 V HA 0.097 4.277 4.120 0.099 0.000 0.258 59 V C -1.219 175.016 176.094 0.235 0.000 1.192 59 V CA 0.060 62.445 62.300 0.141 0.000 1.116 59 V CB 1.040 32.949 31.823 0.144 0.000 0.792 59 V HN 0.370 8.634 8.190 0.123 0.000 0.459 60 Y N -0.556 119.811 120.300 0.112 0.000 2.581 60 Y HA 0.139 4.771 4.550 0.137 0.000 0.337 60 Y C -2.977 173.027 175.900 0.174 0.000 1.108 60 Y CA 0.104 58.294 58.100 0.151 0.000 1.033 60 Y CB 3.385 41.965 38.460 0.200 0.000 1.318 60 Y HN -0.956 7.495 8.280 0.284 0.000 0.459 61 Q N 5.475 124.858 119.800 -0.695 0.000 2.476 61 Q HA 0.394 4.903 4.340 -0.025 -0.183 0.236 61 Q C -2.239 173.478 176.000 -0.472 0.000 0.844 61 Q CA -0.405 55.196 55.803 -0.337 0.000 0.972 61 Q CB 2.276 30.987 28.738 -0.045 0.000 1.498 61 Q HN 0.244 7.818 8.270 -1.161 0.000 0.454 62 G N 3.749 112.417 108.800 -0.219 0.000 2.588 62 G HA2 0.257 4.196 3.960 -0.034 0.000 0.281 62 G HA3 0.257 4.160 3.960 -0.095 0.000 0.281 62 G C -2.187 172.840 174.900 0.213 0.000 1.223 62 G CA 0.704 45.786 45.100 -0.030 0.000 0.871 62 G HN -0.268 8.070 8.290 0.080 0.000 0.492 63 S N -0.412 115.419 115.700 0.219 0.000 2.505 63 S HA 0.192 4.801 4.470 0.232 0.000 0.216 63 S C 0.478 175.276 174.600 0.330 0.000 1.018 63 S CA 0.765 59.107 58.200 0.237 0.000 0.911 63 S CB 1.233 64.504 63.200 0.118 0.000 0.818 63 S HN 0.127 8.538 8.310 0.169 0.000 0.497 64 E N 1.410 121.808 120.200 0.331 0.000 2.369 64 E HA 0.035 4.436 4.350 0.085 0.000 0.255 64 E C -0.286 176.355 176.600 0.069 0.000 1.172 64 E CA -0.051 56.454 56.400 0.175 0.000 0.932 64 E CB 2.040 31.817 29.700 0.127 0.000 1.040 64 E HN -0.724 7.853 8.360 0.362 0.000 0.454 65 V N -4.896 114.737 119.914 -0.469 0.000 3.214 65 V HA 0.196 3.505 4.120 -1.351 0.000 0.330 65 V C -1.773 172.854 176.094 -2.446 0.000 1.403 65 V CA -0.299 61.116 62.300 -1.475 0.000 1.143 65 V CB -0.493 30.672 31.823 -1.097 0.000 1.098 65 V HN 0.178 8.135 8.190 -0.388 0.000 0.463 66 E N -1.798 117.517 120.200 -1.475 0.000 2.311 66 E HA 0.448 4.065 4.350 -1.401 -0.108 0.281 66 E C -0.944 175.332 176.600 -0.540 0.000 0.905 66 E CA -1.452 54.312 56.400 -1.060 0.000 0.778 66 E CB 3.125 32.488 29.700 -0.562 0.000 1.240 66 E HN -0.421 7.359 8.360 -0.847 0.072 0.410 67 C N 1.449 120.559 119.300 -0.318 0.000 3.336 67 C HA 0.507 4.943 4.460 -0.040 0.000 0.352 67 C C -2.057 172.926 174.990 -0.012 0.000 1.567 67 C CA -2.625 56.324 59.018 -0.116 0.000 1.328 67 C CB 2.801 30.364 27.740 -0.295 0.000 1.922 67 C HN 0.164 8.276 8.230 -0.197 0.000 0.439 68 T N 1.377 115.963 114.554 0.054 0.000 2.906 68 T HA 0.416 4.911 4.350 -0.000 -0.145 0.302 68 T C -0.626 174.117 174.700 0.071 0.000 1.002 68 T CA -0.227 61.895 62.100 0.036 0.000 0.988 68 T CB 1.165 70.047 68.868 0.023 0.000 0.972 68 T HN -0.181 8.130 8.240 0.118 0.000 0.447 69 V N 6.931 126.879 119.914 0.056 0.000 2.834 69 V HA 0.107 4.301 4.120 0.124 0.000 0.301 69 V C -0.398 175.723 176.094 0.045 0.000 1.066 69 V CA -0.674 61.682 62.300 0.093 0.000 1.052 69 V CB 0.756 32.685 31.823 0.177 0.000 1.021 69 V HN 0.860 9.057 8.190 0.011 0.000 0.480 70 S N 2.229 117.952 115.700 0.038 0.000 2.705 70 S HA 0.595 5.235 4.470 -0.011 -0.177 0.280 70 S C -0.033 174.560 174.600 -0.013 0.000 1.174 70 S CA -1.563 56.641 58.200 0.006 0.000 0.823 70 S CB 2.968 66.178 63.200 0.018 0.000 1.162 70 S HN -0.222 8.123 8.310 0.057 0.000 0.487 71 S N -0.943 114.745 115.700 -0.020 0.000 3.787 71 S HA -0.233 4.230 4.470 -0.011 0.000 0.321 71 S C -1.149 173.419 174.600 -0.054 0.000 1.119 71 S CA 1.487 59.675 58.200 -0.020 0.000 0.918 71 S CB -1.309 61.889 63.200 -0.003 0.000 0.913 71 S HN 0.008 8.309 8.310 -0.015 0.000 0.506 72 L N -4.795 116.368 121.223 -0.101 0.000 2.341 72 L HA 0.330 4.558 4.340 -0.187 0.000 0.267 72 L C -0.546 176.283 176.870 -0.068 0.000 1.022 72 L CA -2.237 52.479 54.840 -0.206 0.000 0.844 72 L CB 1.934 43.704 42.059 -0.482 0.000 1.436 72 L HN -0.423 7.651 8.230 -0.079 0.109 0.483 73 L N -1.363 119.867 121.223 0.011 0.000 2.329 73 L HA 0.594 4.969 4.340 0.059 0.000 0.279 73 L C -1.681 175.258 176.870 0.115 0.000 1.014 73 L CA -3.441 51.462 54.840 0.106 0.000 0.814 73 L CB 1.296 43.464 42.059 0.181 0.000 1.257 73 L HN -0.269 7.944 8.230 -0.028 0.000 0.424 74 P HA -0.101 4.480 4.420 0.059 -0.125 0.272 74 P C 0.796 178.144 177.300 0.081 0.000 1.230 74 P CA 0.028 63.167 63.100 0.065 0.000 0.788 74 P CB 0.265 31.989 31.700 0.039 0.000 0.949 75 G N -0.340 108.504 108.800 0.073 0.000 2.233 75 G HA2 -0.516 3.479 3.960 0.058 0.000 0.270 75 G HA3 -0.516 3.474 3.960 0.050 0.000 0.270 75 G C -1.079 173.871 174.900 0.083 0.000 1.011 75 G CA 0.754 45.893 45.100 0.065 0.000 0.762 75 G HN 0.303 8.524 8.290 0.064 0.107 0.511 76 K N -0.645 119.840 120.400 0.141 0.000 2.422 76 K HA 0.411 4.775 4.320 0.073 0.000 0.251 76 K C -0.849 175.897 176.600 0.243 0.000 0.933 76 K CA -2.071 54.311 56.287 0.157 0.000 0.798 76 K CB 2.987 35.613 32.500 0.210 0.000 1.238 76 K HN -0.398 7.908 8.250 0.164 0.042 0.428 77 T N 2.967 117.576 114.554 0.092 0.000 2.899 77 T HA 0.384 5.094 4.350 0.247 -0.212 0.284 77 T C -0.644 174.069 174.700 0.022 0.000 1.004 77 T CA 0.349 62.526 62.100 0.129 0.000 1.043 77 T CB 1.231 70.119 68.868 0.033 0.000 1.013 77 T HN 0.306 8.543 8.240 -0.005 0.000 0.518 78 Y N -0.034 120.305 120.300 0.065 0.000 2.358 78 Y HA 0.020 4.554 4.550 -0.147 -0.072 0.324 78 Y C -0.980 174.845 175.900 -0.126 0.000 1.123 78 Y CA -0.632 57.414 58.100 -0.090 0.000 1.067 78 Y CB 4.079 42.442 38.460 -0.161 0.000 1.230 78 Y HN 0.054 8.546 8.280 0.353 0.000 0.429 79 S N 3.100 118.713 115.700 -0.145 0.000 2.448 79 S HA 0.316 4.999 4.470 0.073 -0.169 0.279 79 S C -0.717 173.726 174.600 -0.261 0.000 1.195 79 S CA -0.528 57.615 58.200 -0.094 0.000 1.051 79 S CB 0.433 63.568 63.200 -0.109 0.000 0.948 79 S HN 0.905 9.087 8.310 -0.213 0.000 0.493 80 F N 5.631 125.561 119.950 -0.032 0.000 2.470 80 F HA 0.425 4.894 4.527 -0.097 0.000 0.329 80 F C -0.233 175.494 175.800 -0.121 0.000 1.072 80 F CA -0.721 57.232 58.000 -0.079 0.000 0.989 80 F CB 3.223 42.189 39.000 -0.057 0.000 1.193 80 F HN 0.712 9.122 8.300 0.372 0.113 0.481 81 R N -2.436 118.050 120.500 -0.023 0.000 2.905 81 R HA 0.564 4.914 4.340 0.016 0.000 0.260 81 R C -1.949 174.379 176.300 0.046 0.000 1.086 81 R CA -1.938 54.127 56.100 -0.057 0.000 0.978 81 R CB 3.990 34.080 30.300 -0.349 0.000 1.215 81 R HN 0.064 8.306 8.270 -0.047 0.000 0.480 82 L N -0.736 120.641 121.223 0.257 0.000 2.472 82 L HA 0.528 5.045 4.340 0.083 -0.127 0.260 82 L C -2.248 174.775 176.870 0.256 0.000 0.963 82 L CA -0.972 53.951 54.840 0.140 0.000 0.829 82 L CB 4.516 46.456 42.059 -0.199 0.000 1.348 82 L HN 0.001 8.518 8.230 0.329 -0.090 0.408 83 R N 1.645 122.209 120.500 0.107 0.000 2.566 83 R HA 0.442 4.764 4.340 -0.031 0.000 0.271 83 R C -2.776 173.607 176.300 0.138 0.000 1.071 83 R CA -1.222 54.834 56.100 -0.072 0.000 0.915 83 R CB 3.823 33.686 30.300 -0.727 0.000 1.228 83 R HN 0.235 8.593 8.270 0.148 0.000 0.449 84 A N 2.262 125.142 122.820 0.100 0.000 2.294 84 A HA 0.498 4.805 4.320 -0.021 0.000 0.330 84 A C -2.484 174.849 177.584 -0.418 0.000 1.133 84 A CA -1.966 50.040 52.037 -0.051 0.000 0.836 84 A CB 3.307 22.346 19.000 0.063 0.000 1.190 84 A HN 0.115 8.296 8.150 0.050 0.000 0.492 85 A N -1.583 120.792 122.820 -0.743 0.000 2.449 85 A HA 0.935 4.989 4.320 -0.743 -0.179 0.302 85 A C -2.220 175.020 177.584 -0.573 0.000 1.048 85 A CA -1.893 49.568 52.037 -0.960 0.000 0.708 85 A CB 3.523 21.187 19.000 -2.226 0.000 1.274 85 A HN 0.249 7.946 8.150 -0.755 0.000 0.410 86 N N 2.043 120.512 118.700 -0.384 0.000 3.038 86 N HA 0.487 5.078 4.740 -0.249 0.000 0.307 86 N C 0.823 176.234 175.510 -0.166 0.000 1.441 86 N CA -2.110 50.797 53.050 -0.239 0.000 0.772 86 N CB 2.178 40.564 38.487 -0.168 0.000 1.651 86 N HN 0.046 8.209 8.380 -0.363 0.000 0.593 87 K N -2.257 118.077 120.400 -0.110 0.000 2.293 87 K HA -0.291 3.989 4.320 -0.066 0.000 0.204 87 K C 0.655 177.222 176.600 -0.055 0.000 1.045 87 K CA 2.532 58.777 56.287 -0.071 0.000 0.933 87 K CB -0.520 31.949 32.500 -0.052 0.000 0.736 87 K HN 0.215 8.401 8.250 -0.107 0.000 0.463 88 M N -2.202 117.359 119.600 -0.064 0.000 2.191 88 M HA -0.054 4.409 4.480 -0.028 0.000 0.262 88 M C 1.379 177.660 176.300 -0.031 0.000 1.083 88 M CA 0.555 55.830 55.300 -0.042 0.000 1.154 88 M CB 0.867 33.442 32.600 -0.042 0.000 1.344 88 M HN -0.511 7.852 8.290 -0.084 -0.123 0.431 89 G N -4.716 104.047 108.800 -0.062 0.000 2.333 89 G HA2 -0.030 3.947 3.960 0.027 0.000 0.288 89 G HA3 -0.030 3.954 3.960 0.040 0.000 0.288 89 G C -2.766 172.084 174.900 -0.084 0.000 1.286 89 G CA -0.040 45.054 45.100 -0.010 0.000 0.865 89 G HN -0.319 8.267 8.290 -0.107 -0.361 0.506 90 F N 0.543 120.448 119.950 -0.075 0.000 2.384 90 F HA 0.444 5.048 4.527 -0.114 -0.146 0.338 90 F C 1.137 176.868 175.800 -0.115 0.000 1.103 90 F CA 0.372 58.306 58.000 -0.109 0.000 1.157 90 F CB 1.549 40.472 39.000 -0.129 0.000 1.167 90 F HN 0.055 8.557 8.300 0.338 0.000 0.529 91 G N 1.132 109.933 108.800 0.000 0.000 2.642 91 G HA2 0.526 4.481 3.960 -0.009 0.000 0.291 91 G HA3 0.526 4.666 3.960 -0.042 -0.205 0.291 91 G C -2.913 171.941 174.900 -0.077 0.000 1.345 91 G CA -2.151 42.931 45.100 -0.030 0.000 1.043 91 G HN 0.338 8.595 8.290 -0.056 0.000 0.528 92 P HA 0.073 4.481 4.420 -0.021 0.000 0.271 92 P C -0.901 176.374 177.300 -0.042 0.000 1.218 92 P CA -0.568 62.517 63.100 -0.025 0.000 0.780 92 P CB 0.795 32.513 31.700 0.030 0.000 0.901 93 F N 0.384 120.365 119.950 0.051 0.000 2.435 93 F HA -0.023 4.722 4.527 0.052 -0.186 0.316 93 F C 1.085 176.901 175.800 0.027 0.000 1.220 93 F CA 0.761 58.785 58.000 0.039 0.000 1.241 93 F CB 1.405 40.418 39.000 0.022 0.000 1.234 93 F HN -0.024 8.400 8.300 0.206 0.000 0.569 94 S N -0.972 114.898 115.700 0.283 0.000 2.646 94 S HA 0.077 4.694 4.470 0.118 -0.076 0.273 94 S C -0.388 174.279 174.600 0.112 0.000 1.168 94 S CA -0.730 57.557 58.200 0.146 0.000 1.013 94 S CB 2.398 65.659 63.200 0.101 0.000 1.098 94 S HN 0.028 8.582 8.310 0.394 -0.008 0.544 95 E N -0.027 120.217 120.200 0.074 0.000 2.366 95 E HA -0.104 4.276 4.350 0.051 0.000 0.266 95 E C -0.420 176.207 176.600 0.044 0.000 1.015 95 E CA 0.592 57.023 56.400 0.053 0.000 0.906 95 E CB 0.440 30.167 29.700 0.044 0.000 0.979 95 E HN 0.324 8.726 8.360 0.069 0.000 0.443 96 K N 3.124 123.540 120.400 0.026 0.000 2.366 96 K HA -0.173 4.351 4.320 0.004 -0.201 0.279 96 K C 0.076 176.702 176.600 0.043 0.000 1.098 96 K CA 0.129 56.423 56.287 0.012 0.000 1.087 96 K CB -1.118 31.369 32.500 -0.021 0.000 0.901 96 K HN 0.128 8.391 8.250 0.022 0.000 0.463 97 C N 6.736 126.086 119.300 0.083 0.000 2.281 97 C HA -0.003 4.500 4.460 0.072 0.000 0.336 97 C C -1.083 174.008 174.990 0.168 0.000 1.217 97 C CA -0.956 58.124 59.018 0.104 0.000 1.730 97 C CB 1.074 28.870 27.740 0.093 0.000 2.338 97 C HN 0.662 8.950 8.230 0.097 0.000 0.521 98 D N 10.260 130.730 120.400 0.118 0.000 2.312 98 D HA 0.116 5.026 4.640 0.177 -0.164 0.252 98 D C -1.161 175.235 176.300 0.160 0.000 1.150 98 D CA 0.965 55.048 54.000 0.138 0.000 0.870 98 D CB 0.813 41.653 40.800 0.066 0.000 1.153 98 D HN 0.414 8.831 8.370 0.078 0.000 0.457 99 I N 4.906 125.629 120.570 0.255 0.000 2.466 99 I HA 0.198 4.435 4.170 0.112 0.000 0.289 99 I C -1.118 175.128 176.117 0.216 0.000 1.026 99 I CA -0.958 60.456 61.300 0.191 0.000 1.078 99 I CB 3.432 41.501 38.000 0.114 0.000 1.249 99 I HN 0.231 8.556 8.210 0.368 0.106 0.429 100 T N 9.358 123.991 114.554 0.132 0.000 2.743 100 T HA 0.209 4.804 4.350 0.173 -0.141 0.293 100 T C 0.594 175.357 174.700 0.106 0.000 0.945 100 T CA -0.799 61.378 62.100 0.127 0.000 1.030 100 T CB 0.104 69.019 68.868 0.079 0.000 0.912 100 T HN 0.330 8.625 8.240 0.092 0.000 0.483 101 T N 3.867 118.500 114.554 0.132 0.000 2.667 101 T HA -0.248 4.134 4.350 0.054 0.000 0.305 101 T C -0.339 174.393 174.700 0.053 0.000 1.022 101 T CA -0.318 61.829 62.100 0.079 0.000 0.995 101 T CB 0.699 69.612 68.868 0.075 0.000 1.026 101 T HN 0.028 8.385 8.240 0.194 0.000 0.527 102 A N -1.285 121.555 122.820 0.032 0.000 2.351 102 A HA 0.229 4.563 4.320 0.023 0.000 0.257 102 A C -0.565 177.037 177.584 0.029 0.000 1.087 102 A CA -2.204 49.847 52.037 0.024 0.000 0.798 102 A CB -0.792 18.216 19.000 0.013 0.000 1.033 102 A HN 0.062 8.110 8.150 0.024 0.117 0.488 103 P HA -0.123 4.314 4.420 0.029 0.000 0.239 103 P C -0.462 176.850 177.300 0.020 0.000 1.184 103 P CA 0.130 63.244 63.100 0.024 0.000 0.760 103 P CB 0.327 32.039 31.700 0.019 0.000 0.884 104 G N -0.524 108.287 108.800 0.018 0.000 3.110 104 G HA2 -0.176 3.792 3.960 0.013 0.000 0.506 104 G HA3 -0.176 3.793 3.960 0.016 0.000 0.506 104 G C -1.447 173.459 174.900 0.010 0.000 1.077 104 G CA -0.435 44.673 45.100 0.014 0.000 0.960 104 G HN -0.222 7.966 8.290 0.018 0.113 0.434 105 S N 2.639 118.344 115.700 0.008 0.000 2.643 105 S HA 0.335 4.808 4.470 0.006 0.000 0.266 105 S C -0.516 174.087 174.600 0.004 0.000 1.130 105 S CA -0.783 57.420 58.200 0.006 0.000 0.817 105 S CB 1.176 64.379 63.200 0.006 0.000 1.107 105 S HN 0.142 8.456 8.310 0.007 0.000 0.471 106 G N -0.091 108.710 108.800 0.003 0.000 2.348 106 G HA2 0.014 3.975 3.960 0.001 0.000 0.606 106 G HA3 0.014 3.975 3.960 0.001 0.000 0.606 106 G C -2.449 172.452 174.900 0.002 0.000 1.466 106 G CA -0.559 44.542 45.100 0.002 0.000 0.950 106 G HN -0.135 8.157 8.290 0.003 0.000 0.657 107 P HA 0.185 4.606 4.420 0.001 0.000 0.275 107 P C -0.607 176.693 177.300 0.001 0.000 1.270 107 P CA -0.906 62.195 63.100 0.001 0.000 0.791 107 P CB 0.866 32.566 31.700 0.000 0.000 1.089 108 S N 0.051 115.752 115.700 0.001 0.000 2.695 108 S HA 0.156 4.627 4.470 0.002 0.000 0.275 108 S C -0.926 173.675 174.600 0.001 0.000 1.203 108 S CA 0.157 58.358 58.200 0.001 0.000 1.061 108 S CB -0.562 62.639 63.200 0.002 0.000 1.152 108 S HN 0.117 8.428 8.310 0.001 0.000 0.495 109 S N 3.770 119.470 115.700 0.001 0.000 2.478 109 S HA 0.292 4.762 4.470 0.001 0.000 0.312 109 S C -0.722 173.878 174.600 0.001 0.000 1.094 109 S CA -0.174 58.026 58.200 0.000 0.000 1.081 109 S CB 0.963 64.163 63.200 -0.000 0.000 1.007 109 S HN 0.030 8.341 8.310 0.001 0.000 0.475 110 G N 0.000 108.801 108.800 0.001 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 110 G CA 0.000 45.101 45.100 0.002 0.000 0.502 110 G HN 0.000 8.291 8.290 0.001 0.000 0.925