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 2yre_1_A DATA FIRST_RESID -6 DATA SEQUENCE GSSGSSGMEE ELQHSHCVNC VSRRCMTRPE PGISCDLIGC PLVCGAVFHS DATA SEQUENCE CKADEHRLLC PFERVPCLNS DFGCPFTMAR NKVAEHLEMC PASVSGPSSG 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -6 G C 0.000 174.900 174.900 0.001 0.000 0.946 -6 G CA 0.000 45.100 45.100 0.001 0.000 0.502 -5 S N -0.236 115.464 115.700 0.001 0.000 2.636 -5 S HA 0.750 5.221 4.470 0.001 0.000 0.266 -5 S C -1.524 173.077 174.600 0.001 0.000 1.147 -5 S CA -0.746 57.455 58.200 0.001 0.000 0.815 -5 S CB 1.802 65.002 63.200 0.001 0.000 1.119 -5 S HN 0.899 9.209 8.310 0.001 0.000 0.470 -4 S N 0.484 116.184 115.700 0.001 0.000 2.580 -4 S HA 0.643 5.114 4.470 0.001 0.000 0.281 -4 S C -1.609 172.991 174.600 0.001 0.000 1.129 -4 S CA -0.669 57.532 58.200 0.001 0.000 0.862 -4 S CB 2.009 65.209 63.200 0.001 0.000 1.090 -4 S HN 0.635 8.946 8.310 0.001 0.000 0.451 -3 G N 1.414 110.214 108.800 0.001 0.000 2.376 -3 G HA2 0.364 4.325 3.960 0.001 0.000 0.302 -3 G HA3 0.364 4.325 3.960 0.001 0.000 0.302 -3 G C -2.449 172.452 174.900 0.002 0.000 1.586 -3 G CA -0.630 44.470 45.100 0.001 0.000 0.907 -3 G HN 0.660 8.950 8.290 0.001 0.000 0.655 -2 S N -0.909 114.792 115.700 0.002 0.000 2.740 -2 S HA 0.843 5.315 4.470 0.002 0.000 0.300 -2 S C -0.908 173.693 174.600 0.002 0.000 1.147 -2 S CA -0.987 57.214 58.200 0.002 0.000 0.871 -2 S CB 1.222 64.423 63.200 0.002 0.000 1.173 -2 S HN 0.658 8.969 8.310 0.002 0.000 0.510 -1 S N -0.048 115.654 115.700 0.002 0.000 2.537 -1 S HA 0.700 5.172 4.470 0.002 0.000 0.270 -1 S C -1.652 172.949 174.600 0.003 0.000 1.142 -1 S CA -0.940 57.261 58.200 0.002 0.000 0.870 -1 S CB 2.639 65.840 63.200 0.002 0.000 1.112 -1 S HN 0.487 8.799 8.310 0.002 0.000 0.466 0 G N 2.068 110.869 108.800 0.003 0.000 2.146 0 G HA2 -0.039 3.923 3.960 0.004 0.000 0.261 0 G HA3 -0.039 3.923 3.960 0.004 0.000 0.261 0 G C -1.896 173.006 174.900 0.003 0.000 1.745 0 G CA -0.295 44.808 45.100 0.003 0.000 0.905 0 G HN 0.106 8.398 8.290 0.003 0.000 0.746 1 M N 2.706 122.308 119.600 0.004 0.000 2.183 1 M HA 0.214 4.695 4.480 0.003 0.000 0.277 1 M C -1.010 175.292 176.300 0.003 0.000 0.995 1 M CA 0.163 55.465 55.300 0.003 0.000 0.969 1 M CB 2.339 34.941 32.600 0.002 0.000 1.659 1 M HN -0.015 8.277 8.290 0.004 0.000 0.462 2 E N 3.604 123.805 120.200 0.003 0.000 2.216 2 E HA 0.179 4.532 4.350 0.005 0.000 0.279 2 E C -0.744 175.857 176.600 0.001 0.000 0.997 2 E CA 0.001 56.403 56.400 0.003 0.000 0.817 2 E CB 0.767 30.469 29.700 0.004 0.000 1.096 2 E HN 0.197 8.559 8.360 0.003 0.000 0.393 3 E N 2.263 122.463 120.200 0.000 0.000 2.451 3 E HA -0.039 4.308 4.350 -0.006 0.000 0.295 3 E C -1.999 174.596 176.600 -0.008 0.000 0.966 3 E CA 0.250 56.648 56.400 -0.004 0.000 0.808 3 E CB 1.386 31.084 29.700 -0.004 0.000 1.242 3 E HN 0.220 8.581 8.360 0.002 0.000 0.412 4 E N 4.203 124.392 120.200 -0.018 0.000 2.340 4 E HA 0.482 4.816 4.350 -0.027 0.000 0.273 4 E C -1.138 175.429 176.600 -0.055 0.000 0.891 4 E CA -0.475 55.905 56.400 -0.034 0.000 0.757 4 E CB 1.500 31.179 29.700 -0.036 0.000 1.231 4 E HN 0.280 8.629 8.360 -0.018 0.000 0.439 5 L N 1.504 122.678 121.223 -0.082 0.000 2.260 5 L HA 0.306 4.603 4.340 -0.072 0.000 0.265 5 L C 0.243 177.002 176.870 -0.185 0.000 1.015 5 L CA -0.946 53.838 54.840 -0.093 0.000 0.826 5 L CB 1.456 43.482 42.059 -0.055 0.000 1.373 5 L HN 0.133 8.313 8.230 -0.083 0.000 0.450 6 Q N -0.637 119.077 119.800 -0.144 0.000 2.396 6 Q HA 0.006 4.198 4.340 -0.247 0.000 0.221 6 Q C -0.919 174.971 176.000 -0.184 0.000 1.025 6 Q CA -0.238 55.459 55.803 -0.177 0.000 0.946 6 Q CB 0.791 29.486 28.738 -0.072 0.000 1.224 6 Q HN -0.010 8.208 8.270 -0.087 0.000 0.539 7 H N 0.941 120.005 119.070 -0.011 0.000 2.623 7 H HA 0.288 4.841 4.556 -0.005 0.000 0.299 7 H C 0.384 175.705 175.328 -0.011 0.000 1.052 7 H CA -1.656 54.383 56.048 -0.015 0.000 1.231 7 H CB 0.626 30.365 29.762 -0.038 0.000 1.389 7 H HN 0.311 8.559 8.280 -0.053 0.000 0.469 8 S N 7.352 123.128 115.700 0.127 0.000 2.399 8 S HA -0.542 3.954 4.470 0.043 0.000 0.235 8 S C 1.216 175.854 174.600 0.064 0.000 1.063 8 S CA 3.655 61.898 58.200 0.072 0.000 1.070 8 S CB 0.270 63.508 63.200 0.064 0.000 0.904 8 S HN 0.719 9.110 8.310 0.135 0.000 0.456 9 H N 1.158 120.218 119.070 -0.016 0.000 2.256 9 H HA -0.208 4.330 4.556 -0.030 0.000 0.301 9 H C 2.270 177.544 175.328 -0.091 0.000 1.062 9 H CA 3.739 59.753 56.048 -0.057 0.000 1.283 9 H CB 0.413 30.116 29.762 -0.099 0.000 1.379 9 H HN -0.518 7.862 8.280 0.182 0.009 0.493 10 C N -0.402 118.827 119.300 -0.118 0.000 2.349 10 C HA -0.368 3.837 4.460 -0.426 0.000 0.274 10 C C 2.570 177.491 174.990 -0.114 0.000 1.178 10 C CA 3.977 62.843 59.018 -0.252 0.000 1.769 10 C CB -2.052 25.576 27.740 -0.187 0.000 2.047 10 C HN 0.056 8.335 8.230 0.082 0.000 0.448 11 V N -2.561 117.329 119.914 -0.039 0.000 2.527 11 V HA -0.364 3.752 4.120 -0.007 0.000 0.255 11 V C -0.087 175.979 176.094 -0.048 0.000 1.081 11 V CA 2.981 65.267 62.300 -0.024 0.000 1.092 11 V CB -1.311 30.508 31.823 -0.008 0.000 0.673 11 V HN 0.301 8.388 8.190 0.003 0.104 0.470 12 N N -1.645 116.995 118.700 -0.100 0.000 2.467 12 N HA 0.089 4.790 4.740 -0.064 0.000 0.278 12 N C -1.297 174.106 175.510 -0.178 0.000 1.306 12 N CA -0.147 52.840 53.050 -0.105 0.000 0.905 12 N CB 1.226 39.664 38.487 -0.081 0.000 1.236 12 N HN -0.224 7.887 8.380 -0.137 0.187 0.509 13 C N 1.546 120.736 119.300 -0.182 0.000 2.386 13 C HA 0.235 4.590 4.460 -0.175 0.000 0.318 13 C C -0.653 174.333 174.990 -0.006 0.000 1.128 13 C CA -1.028 57.888 59.018 -0.171 0.000 1.438 13 C CB -0.894 26.649 27.740 -0.328 0.000 1.987 13 C HN 0.118 8.126 8.230 -0.126 0.147 0.426 14 V N 2.894 122.809 119.914 0.002 0.000 2.500 14 V HA 0.031 4.181 4.120 0.050 0.000 0.243 14 V C 0.099 176.224 176.094 0.051 0.000 1.039 14 V CA 0.282 62.602 62.300 0.034 0.000 1.053 14 V CB -0.026 31.810 31.823 0.020 0.000 0.695 14 V HN 0.070 8.248 8.190 -0.020 0.000 0.463 15 S N 1.088 116.811 115.700 0.039 0.000 2.673 15 S HA -0.104 4.386 4.470 0.033 0.000 0.308 15 S C 1.161 175.788 174.600 0.046 0.000 1.246 15 S CA 1.172 59.396 58.200 0.040 0.000 1.077 15 S CB 1.230 64.453 63.200 0.038 0.000 0.814 15 S HN -0.186 8.139 8.310 0.025 0.000 0.503 16 R N 3.801 124.320 120.500 0.033 0.000 2.090 16 R HA -0.152 4.347 4.340 0.029 -0.141 0.228 16 R C 0.583 176.864 176.300 -0.032 0.000 1.110 16 R CA 1.328 57.436 56.100 0.014 0.000 0.973 16 R CB 0.024 30.336 30.300 0.021 0.000 0.869 16 R HN 0.379 8.667 8.270 0.031 0.000 0.440 17 R N -0.139 120.350 120.500 -0.019 0.000 2.788 17 R HA 0.002 4.308 4.340 -0.057 0.000 0.264 17 R C -0.212 176.077 176.300 -0.018 0.000 1.267 17 R CA -0.847 55.233 56.100 -0.032 0.000 1.213 17 R CB -0.941 29.347 30.300 -0.021 0.000 1.256 17 R HN -0.310 7.958 8.270 -0.002 0.000 0.556 18 C N -0.119 119.177 119.300 -0.007 0.000 2.642 18 C HA -0.159 4.338 4.460 0.061 0.000 0.420 18 C C -0.662 174.334 174.990 0.010 0.000 1.349 18 C CA 1.067 60.111 59.018 0.043 0.000 1.821 18 C CB 0.274 28.097 27.740 0.138 0.000 2.637 18 C HN -0.121 7.972 8.230 -0.019 0.125 0.605 19 M N 7.172 126.790 119.600 0.030 0.000 3.075 19 M HA 0.179 4.645 4.480 -0.023 0.000 0.340 19 M C -0.905 175.397 176.300 0.004 0.000 1.329 19 M CA -0.645 54.654 55.300 -0.001 0.000 0.778 19 M CB 0.051 32.646 32.600 -0.009 0.000 1.389 19 M HN 0.106 8.429 8.290 0.055 0.000 0.499 20 T N 3.468 118.030 114.554 0.014 0.000 2.767 20 T HA 0.075 4.407 4.350 -0.029 0.000 0.288 20 T C -0.822 173.813 174.700 -0.108 0.000 0.963 20 T CA -0.145 61.925 62.100 -0.050 0.000 1.019 20 T CB 1.020 69.823 68.868 -0.108 0.000 0.923 20 T HN -0.519 7.754 8.240 0.056 0.000 0.468 21 R N 6.986 127.430 120.500 -0.093 0.000 2.486 21 R HA -0.176 4.122 4.340 -0.069 0.000 0.304 21 R C -1.401 174.821 176.300 -0.131 0.000 0.913 21 R CA -0.710 55.336 56.100 -0.090 0.000 1.124 21 R CB -0.092 30.166 30.300 -0.070 0.000 0.891 21 R HN 0.421 8.649 8.270 -0.071 0.000 0.410 22 P HA 0.041 4.458 4.420 -0.166 -0.096 0.269 22 P C -1.107 176.119 177.300 -0.123 0.000 1.263 22 P CA -0.469 62.559 63.100 -0.121 0.000 0.813 22 P CB 0.343 32.002 31.700 -0.068 0.000 0.868 23 E N 6.473 126.575 120.200 -0.163 0.000 2.204 23 E HA 0.307 4.606 4.350 -0.085 0.000 0.276 23 E C -1.828 174.697 176.600 -0.124 0.000 0.974 23 E CA -3.816 52.513 56.400 -0.119 0.000 0.815 23 E CB 1.606 31.244 29.700 -0.103 0.000 1.119 23 E HN -0.354 7.814 8.360 -0.220 0.060 0.393 24 P HA -0.057 4.355 4.420 -0.013 0.000 0.264 24 P C -0.695 176.614 177.300 0.015 0.000 1.537 24 P CA 0.203 63.292 63.100 -0.018 0.000 1.189 24 P CB -1.042 30.658 31.700 -0.000 0.000 1.687 25 G N 3.017 111.843 108.800 0.044 0.000 2.705 25 G HA2 -0.264 3.807 3.960 0.186 0.000 0.193 25 G HA3 -0.264 3.736 3.960 0.067 0.000 0.193 25 G C -0.245 174.729 174.900 0.123 0.000 1.015 25 G CA 0.125 45.293 45.100 0.113 0.000 0.743 25 G HN 0.057 8.337 8.290 -0.016 0.000 0.476 26 I N 1.042 121.608 120.570 -0.007 0.000 2.900 26 I HA 0.105 4.311 4.170 0.060 0.000 0.251 26 I C -1.947 174.098 176.117 -0.120 0.000 1.102 26 I CA -0.069 61.223 61.300 -0.014 0.000 1.457 26 I CB 1.463 39.441 38.000 -0.037 0.000 1.285 26 I HN -0.562 7.608 8.210 -0.065 0.000 0.459 27 S N -3.366 112.133 115.700 -0.334 0.000 2.540 27 S HA 0.465 4.642 4.470 -0.488 0.000 0.275 27 S C -1.386 172.899 174.600 -0.524 0.000 1.123 27 S CA -1.484 56.424 58.200 -0.485 0.000 0.907 27 S CB 2.165 64.973 63.200 -0.653 0.000 1.081 27 S HN -0.590 7.550 8.310 -0.283 0.000 0.476 28 C N 0.094 119.121 119.300 -0.456 0.000 2.407 28 C HA 0.584 4.928 4.460 -0.192 0.000 0.366 28 C C -0.683 174.387 174.990 0.134 0.000 1.213 28 C CA -2.603 56.324 59.018 -0.150 0.000 2.011 28 C CB 2.496 30.228 27.740 -0.013 0.000 2.306 28 C HN 0.018 7.975 8.230 -0.455 0.000 0.527 29 D N 0.363 120.799 120.400 0.060 0.000 2.423 29 D HA -0.018 4.619 4.640 -0.004 0.000 0.238 29 D C -0.521 175.773 176.300 -0.009 0.000 1.142 29 D CA 1.035 55.045 54.000 0.018 0.000 0.884 29 D CB 0.492 41.283 40.800 -0.015 0.000 1.199 29 D HN 0.079 8.465 8.370 0.026 0.000 0.438 30 L N 0.509 121.638 121.223 -0.155 0.000 2.375 30 L HA -0.103 4.034 4.340 -0.339 0.000 0.271 30 L C 0.054 176.794 176.870 -0.218 0.000 1.107 30 L CA 0.564 55.229 54.840 -0.293 0.000 0.806 30 L CB 1.060 42.886 42.059 -0.389 0.000 1.146 30 L HN 0.094 8.240 8.230 -0.141 0.000 0.447 31 I N -2.574 117.826 120.570 -0.284 0.000 2.656 31 I HA 0.398 4.431 4.170 -0.228 0.000 0.292 31 I C -1.214 174.590 176.117 -0.521 0.000 1.144 31 I CA -1.322 59.803 61.300 -0.292 0.000 1.038 31 I CB 3.241 41.132 38.000 -0.182 0.000 1.244 31 I HN 0.605 8.612 8.210 -0.338 0.000 0.420 32 G N 1.614 110.169 108.800 -0.409 0.000 2.432 32 G HA2 -0.055 3.524 3.960 -0.636 0.000 0.257 32 G HA3 -0.055 3.718 3.960 -0.312 0.000 0.257 32 G C -0.726 173.893 174.900 -0.469 0.000 1.238 32 G CA -0.965 43.849 45.100 -0.476 0.000 0.838 32 G HN -0.156 7.967 8.290 -0.278 0.000 0.547 33 C N 4.752 123.728 119.300 -0.539 0.000 2.378 33 C HA -0.074 4.453 4.460 0.111 0.000 0.395 33 C C 0.806 175.789 174.990 -0.011 0.000 1.476 33 C CA -0.930 58.049 59.018 -0.065 0.000 1.541 33 C CB -0.083 27.790 27.740 0.222 0.000 2.524 33 C HN -0.173 7.660 8.230 -0.663 0.000 0.595 34 P HA -0.020 4.413 4.420 0.021 0.000 0.239 34 P C -1.292 176.056 177.300 0.080 0.000 1.184 34 P CA 1.468 64.605 63.100 0.062 0.000 0.760 34 P CB -0.257 31.498 31.700 0.092 0.000 0.884 35 L N -3.718 117.563 121.223 0.096 0.000 3.014 35 L HA 0.335 4.773 4.340 0.164 0.000 0.263 35 L C -0.656 176.199 176.870 -0.025 0.000 1.207 35 L CA -1.039 53.881 54.840 0.133 0.000 1.017 35 L CB 0.552 42.767 42.059 0.260 0.000 1.360 35 L HN -0.842 7.360 8.230 0.105 0.091 0.560 36 V N -5.914 113.952 119.914 -0.080 0.000 4.614 36 V HA -0.522 3.519 4.120 -0.131 0.000 0.246 36 V C 0.569 176.402 176.094 -0.435 0.000 0.564 36 V CA 0.967 63.172 62.300 -0.159 0.000 0.790 36 V CB -1.854 29.937 31.823 -0.053 0.000 0.747 36 V HN -0.458 7.641 8.190 -0.033 0.070 1.119 37 C N -1.249 117.698 119.300 -0.589 0.000 2.419 37 C HA -0.119 3.037 4.460 -2.172 0.000 0.281 37 C C 1.236 175.983 174.990 -0.406 0.000 1.336 37 C CA 0.334 58.787 59.018 -0.941 0.000 1.770 37 C CB -0.982 26.491 27.740 -0.446 0.000 1.929 37 C HN 0.005 8.023 8.230 -0.319 0.021 0.509 38 G N -0.031 108.648 108.800 -0.201 0.000 2.427 38 G HA2 -0.214 3.687 3.960 -0.097 0.000 0.193 38 G HA3 -0.214 3.693 3.960 -0.088 0.000 0.193 38 G C -1.446 173.440 174.900 -0.024 0.000 1.086 38 G CA -0.404 44.638 45.100 -0.098 0.000 0.818 38 G HN 0.154 8.300 8.290 -0.187 0.032 0.490 39 A N -1.033 121.783 122.820 -0.008 0.000 2.547 39 A HA 0.372 4.712 4.320 0.033 0.000 0.297 39 A C -2.642 174.866 177.584 -0.126 0.000 1.056 39 A CA -0.298 51.771 52.037 0.053 0.000 0.688 39 A CB 2.095 21.249 19.000 0.257 0.000 1.282 39 A HN -0.560 7.558 8.150 -0.053 0.000 0.400 40 V N 1.940 121.776 119.914 -0.130 0.000 2.357 40 V HA 0.187 3.927 4.120 -0.635 0.000 0.284 40 V C -1.641 174.326 176.094 -0.212 0.000 1.018 40 V CA -0.072 62.025 62.300 -0.338 0.000 0.841 40 V CB 0.550 32.240 31.823 -0.222 0.000 0.991 40 V HN 0.220 8.396 8.190 -0.024 0.000 0.437 41 F N 0.903 120.722 119.950 -0.217 0.000 2.640 41 F HA 0.586 5.048 4.527 -0.109 0.000 0.324 41 F C -1.534 174.189 175.800 -0.128 0.000 1.077 41 F CA -3.425 54.483 58.000 -0.153 0.000 0.965 41 F CB 2.349 41.249 39.000 -0.166 0.000 1.351 41 F HN -0.310 7.139 8.300 -1.417 0.000 0.487 42 H N 1.434 120.626 119.070 0.204 0.000 2.764 42 H HA 0.153 4.752 4.556 0.071 0.000 0.341 42 H C 1.877 177.316 175.328 0.186 0.000 1.072 42 H CA 1.678 57.815 56.048 0.148 0.000 1.444 42 H CB 1.483 31.354 29.762 0.182 0.000 1.458 42 H HN 0.249 8.782 8.280 0.423 0.000 0.572 43 S N 6.622 122.450 115.700 0.214 0.000 2.400 43 S HA -0.418 4.143 4.470 0.152 0.000 0.234 43 S C 1.612 176.343 174.600 0.218 0.000 1.049 43 S CA 3.900 62.207 58.200 0.179 0.000 1.039 43 S CB -0.471 62.803 63.200 0.124 0.000 0.856 43 S HN 0.029 8.431 8.310 0.153 0.000 0.465 44 C N -1.033 118.418 119.300 0.252 0.000 2.440 44 C HA -0.104 4.433 4.460 0.129 0.000 0.278 44 C C 2.003 177.092 174.990 0.165 0.000 1.295 44 C CA 1.517 60.644 59.018 0.181 0.000 1.738 44 C CB -1.095 26.750 27.740 0.175 0.000 1.987 44 C HN -0.703 7.699 8.230 0.314 0.016 0.492 45 K N 0.844 121.385 120.400 0.236 0.000 2.155 45 K HA -0.187 4.204 4.320 0.119 0.000 0.203 45 K C 2.484 179.181 176.600 0.161 0.000 1.052 45 K CA 1.653 58.053 56.287 0.189 0.000 0.948 45 K CB -0.713 31.934 32.500 0.245 0.000 0.728 45 K HN -0.300 8.040 8.250 0.321 0.102 0.448 46 A N -0.230 122.775 122.820 0.308 0.000 1.893 46 A HA -0.526 3.842 4.320 0.081 0.000 0.222 46 A C 0.660 178.310 177.584 0.111 0.000 1.309 46 A CA 4.055 56.272 52.037 0.299 0.000 0.681 46 A CB -1.081 18.195 19.000 0.460 0.000 0.842 46 A HN 0.637 8.924 8.150 0.401 0.104 0.468 47 D N -3.073 117.394 120.400 0.113 0.000 2.200 47 D HA -0.399 4.280 4.640 0.066 0.000 0.192 47 D C 2.314 178.624 176.300 0.017 0.000 1.008 47 D CA 3.185 57.222 54.000 0.061 0.000 0.872 47 D CB -0.510 40.320 40.800 0.051 0.000 0.923 47 D HN 0.270 8.724 8.370 0.139 0.000 0.447 48 E N -1.400 118.805 120.200 0.008 0.000 2.076 48 E HA -0.205 4.128 4.350 -0.028 0.000 0.190 48 E C 2.410 178.959 176.600 -0.084 0.000 0.979 48 E CA 1.830 58.214 56.400 -0.026 0.000 0.807 48 E CB -0.013 29.682 29.700 -0.009 0.000 0.761 48 E HN 0.064 8.329 8.360 0.034 0.116 0.454 49 H N 2.155 121.070 119.070 -0.258 0.000 2.319 49 H HA -0.338 4.014 4.556 -0.341 0.000 0.297 49 H C 2.043 177.174 175.328 -0.328 0.000 1.097 49 H CA 3.640 59.415 56.048 -0.455 0.000 1.285 49 H CB 0.165 29.218 29.762 -1.183 0.000 1.368 49 H HN 0.189 8.252 8.280 -0.054 0.185 0.495 50 R N -3.181 117.162 120.500 -0.262 0.000 2.140 50 R HA -0.380 3.844 4.340 -0.193 0.000 0.250 50 R C 1.489 177.671 176.300 -0.197 0.000 1.150 50 R CA 3.438 59.431 56.100 -0.178 0.000 0.966 50 R CB -0.356 29.936 30.300 -0.013 0.000 0.869 50 R HN 0.040 8.248 8.270 -0.103 0.000 0.445 51 L N -4.096 117.035 121.223 -0.154 0.000 2.043 51 L HA -0.313 3.981 4.340 -0.076 0.000 0.212 51 L C 1.617 178.401 176.870 -0.142 0.000 1.075 51 L CA 1.896 56.669 54.840 -0.113 0.000 0.752 51 L CB -0.094 41.915 42.059 -0.083 0.000 0.891 51 L HN -0.585 7.464 8.230 -0.133 0.101 0.432 52 L N -5.038 116.047 121.223 -0.231 0.000 2.130 52 L HA -0.065 4.195 4.340 -0.132 0.000 0.200 52 L C 0.391 177.112 176.870 -0.248 0.000 1.075 52 L CA 0.896 55.606 54.840 -0.216 0.000 0.768 52 L CB 0.594 42.520 42.059 -0.222 0.000 0.933 52 L HN -0.588 7.350 8.230 -0.297 0.113 0.451 53 C N 1.077 120.085 119.300 -0.487 0.000 2.067 53 C HA -0.234 4.060 4.460 -0.276 0.000 0.397 53 C C -0.314 174.637 174.990 -0.063 0.000 1.545 53 C CA 0.095 58.910 59.018 -0.340 0.000 1.460 53 C CB -0.775 26.724 27.740 -0.402 0.000 2.591 53 C HN -0.192 7.453 8.230 -0.797 0.106 0.585 54 P HA -0.104 4.348 4.420 0.052 0.000 0.215 54 P C 0.648 178.062 177.300 0.189 0.000 1.157 54 P CA 1.994 65.165 63.100 0.118 0.000 0.859 54 P CB 0.575 32.373 31.700 0.165 0.000 0.786 55 F N -3.920 116.037 119.950 0.011 0.000 2.115 55 F HA -0.318 4.223 4.527 0.024 0.000 0.300 55 F C 0.732 176.542 175.800 0.017 0.000 1.092 55 F CA 1.677 59.693 58.000 0.027 0.000 1.245 55 F CB -0.288 38.745 39.000 0.056 0.000 0.995 55 F HN -0.411 8.257 8.300 0.613 0.000 0.481 56 E N -1.309 119.008 120.200 0.194 0.000 3.056 56 E HA -0.348 4.072 4.350 0.116 0.000 0.264 56 E C -0.603 176.028 176.600 0.052 0.000 0.899 56 E CA 0.810 57.268 56.400 0.097 0.000 0.966 56 E CB 0.700 30.422 29.700 0.037 0.000 0.913 56 E HN -0.269 8.204 8.360 0.205 0.010 0.522 57 R N 4.976 125.501 120.500 0.041 0.000 2.473 57 R HA -0.234 4.106 4.340 -0.001 0.000 0.315 57 R C -0.827 175.477 176.300 0.006 0.000 0.972 57 R CA 0.896 57.004 56.100 0.013 0.000 1.047 57 R CB -0.548 29.760 30.300 0.013 0.000 0.932 57 R HN 0.314 8.618 8.270 0.056 0.000 0.411 58 V N 2.414 122.326 119.914 -0.004 0.000 2.735 58 V HA 0.570 4.692 4.120 0.002 0.000 0.310 58 V C -2.745 173.346 176.094 -0.005 0.000 1.061 58 V CA -4.822 57.477 62.300 -0.001 0.000 0.913 58 V CB 3.477 35.300 31.823 0.001 0.000 1.005 58 V HN 0.657 8.728 8.190 -0.013 0.112 0.428 59 P HA 0.061 4.484 4.420 0.005 0.000 0.272 59 P C -0.670 176.647 177.300 0.028 0.000 1.223 59 P CA -1.276 61.833 63.100 0.015 0.000 0.784 59 P CB 0.407 32.123 31.700 0.028 0.000 0.923 60 C N 2.964 122.289 119.300 0.041 0.000 2.378 60 C HA -0.276 4.225 4.460 0.068 0.000 0.395 60 C C 1.692 176.733 174.990 0.085 0.000 1.476 60 C CA 1.497 60.564 59.018 0.082 0.000 1.541 60 C CB 0.061 27.903 27.740 0.170 0.000 2.524 60 C HN -0.305 7.949 8.230 0.039 0.000 0.595 61 L N 4.703 125.969 121.223 0.072 0.000 2.123 61 L HA -0.383 3.988 4.340 0.051 0.000 0.217 61 L C 0.859 177.779 176.870 0.084 0.000 1.081 61 L CA 2.570 57.445 54.840 0.059 0.000 0.772 61 L CB 0.059 42.141 42.059 0.040 0.000 0.890 61 L HN 0.494 8.769 8.230 0.074 0.000 0.437 62 N N -3.181 115.576 118.700 0.094 0.000 2.597 62 N HA 0.079 4.953 4.740 0.224 0.000 0.269 62 N C 0.391 176.035 175.510 0.224 0.000 1.204 62 N CA -0.382 52.769 53.050 0.167 0.000 0.947 62 N CB -0.557 37.932 38.487 0.003 0.000 1.258 62 N HN -0.738 7.666 8.380 0.077 0.022 0.508 63 S N 1.276 117.071 115.700 0.159 0.000 2.419 63 S HA -0.253 4.303 4.470 0.143 0.000 0.235 63 S C 0.720 175.406 174.600 0.143 0.000 1.019 63 S CA 3.538 61.819 58.200 0.136 0.000 0.982 63 S CB -0.398 62.853 63.200 0.086 0.000 0.789 63 S HN 0.178 8.464 8.310 0.126 0.100 0.490 64 D N 1.754 122.243 120.400 0.149 0.000 2.104 64 D HA -0.275 4.387 4.640 0.037 0.000 0.194 64 D C 1.299 177.634 176.300 0.059 0.000 0.994 64 D CA 2.357 56.400 54.000 0.071 0.000 0.830 64 D CB -0.565 40.245 40.800 0.017 0.000 0.959 64 D HN 0.041 8.482 8.370 0.167 0.029 0.452 65 F N -1.212 118.756 119.950 0.029 0.000 2.126 65 F HA -0.242 4.299 4.527 0.023 0.000 0.299 65 F C 1.325 177.148 175.800 0.037 0.000 1.096 65 F CA 1.439 59.457 58.000 0.030 0.000 1.255 65 F CB 0.847 39.866 39.000 0.032 0.000 0.997 65 F HN -0.685 7.938 8.300 0.539 0.000 0.479 66 G N -5.839 103.104 108.800 0.238 0.000 2.441 66 G HA2 -0.299 3.729 3.960 0.115 0.000 0.139 66 G HA3 -0.299 3.740 3.960 0.133 0.000 0.139 66 G C -1.141 173.860 174.900 0.170 0.000 1.067 66 G CA -0.614 44.579 45.100 0.155 0.000 0.766 66 G HN -0.655 7.708 8.290 0.268 0.088 0.484 67 C N 2.652 122.069 119.300 0.195 0.000 2.256 67 C HA 0.356 4.991 4.460 0.292 0.000 0.333 67 C C 0.247 175.360 174.990 0.205 0.000 1.183 67 C CA -3.891 55.281 59.018 0.256 0.000 1.692 67 C CB -0.715 27.197 27.740 0.287 0.000 2.274 67 C HN -0.146 8.200 8.230 0.194 0.000 0.509 68 P HA -0.063 4.353 4.420 -0.008 0.000 0.239 68 P C -1.457 175.772 177.300 -0.119 0.000 1.184 68 P CA 0.201 63.285 63.100 -0.026 0.000 0.760 68 P CB 0.160 31.789 31.700 -0.119 0.000 0.884 69 F N -1.169 118.756 119.950 -0.041 0.000 2.418 69 F HA 0.014 4.468 4.527 -0.121 0.000 0.341 69 F C -0.644 175.040 175.800 -0.193 0.000 1.120 69 F CA 0.517 58.422 58.000 -0.160 0.000 1.232 69 F CB 0.858 39.650 39.000 -0.348 0.000 1.175 69 F HN -0.647 7.802 8.300 0.419 0.103 0.569 70 T N 0.281 114.815 114.554 -0.032 0.000 2.971 70 T HA 0.237 4.557 4.350 -0.050 0.000 0.304 70 T C -1.702 172.958 174.700 -0.066 0.000 1.038 70 T CA -1.214 60.855 62.100 -0.052 0.000 1.007 70 T CB 2.097 70.943 68.868 -0.037 0.000 1.055 70 T HN -0.135 8.088 8.240 -0.027 0.000 0.451 71 M N 0.370 119.928 119.600 -0.071 0.000 3.084 71 M HA 0.362 4.806 4.480 -0.061 0.000 0.273 71 M C -2.499 173.763 176.300 -0.063 0.000 1.242 71 M CA -1.087 54.170 55.300 -0.070 0.000 0.819 71 M CB 3.136 35.685 32.600 -0.085 0.000 1.625 71 M HN 0.538 8.791 8.290 -0.062 0.000 0.493 72 A N -0.531 122.234 122.820 -0.092 0.000 2.483 72 A HA -0.147 4.436 4.320 -0.054 -0.295 0.238 72 A C 0.082 177.632 177.584 -0.057 0.000 1.070 72 A CA 1.016 52.995 52.037 -0.096 0.000 0.770 72 A CB 0.338 19.195 19.000 -0.238 0.000 1.008 72 A HN 0.160 8.240 8.150 -0.117 0.000 0.497 73 R N 2.656 123.145 120.500 -0.020 0.000 2.159 73 R HA -0.271 4.067 4.340 -0.004 0.000 0.237 73 R C 1.690 177.987 176.300 -0.005 0.000 1.131 73 R CA 2.704 58.803 56.100 -0.003 0.000 0.982 73 R CB 0.200 30.506 30.300 0.010 0.000 0.868 73 R HN 0.312 8.580 8.270 -0.002 0.000 0.453 74 N N -2.421 116.270 118.700 -0.015 0.000 2.368 74 N HA -0.102 4.641 4.740 0.006 0.000 0.176 74 N C 0.569 176.056 175.510 -0.039 0.000 1.021 74 N CA 2.283 55.325 53.050 -0.012 0.000 0.888 74 N CB -0.434 38.061 38.487 0.012 0.000 0.995 74 N HN -0.413 7.921 8.380 -0.028 0.029 0.437 75 K N -0.218 120.136 120.400 -0.077 0.000 2.551 75 K HA 0.036 4.323 4.320 -0.055 0.000 0.204 75 K C 0.398 176.985 176.600 -0.022 0.000 1.033 75 K CA -0.072 56.174 56.287 -0.068 0.000 1.187 75 K CB -1.713 30.718 32.500 -0.115 0.000 0.900 75 K HN 0.024 8.108 8.250 -0.105 0.103 0.499 76 V N -3.301 116.610 119.914 -0.005 0.000 2.649 76 V HA -0.177 3.971 4.120 0.047 0.000 0.248 76 V C 0.990 177.115 176.094 0.050 0.000 1.054 76 V CA 2.466 64.787 62.300 0.035 0.000 1.073 76 V CB -0.802 31.038 31.823 0.027 0.000 0.699 76 V HN -0.754 7.307 8.190 -0.013 0.122 0.463 77 A N 1.304 124.131 122.820 0.012 0.000 1.834 77 A HA -0.409 3.899 4.320 -0.020 0.000 0.216 77 A C 1.299 178.871 177.584 -0.019 0.000 1.203 77 A CA 3.553 55.584 52.037 -0.010 0.000 0.621 77 A CB -1.011 17.980 19.000 -0.015 0.000 0.841 77 A HN -0.388 7.764 8.150 0.003 0.000 0.446 78 E N -1.082 119.112 120.200 -0.010 0.000 2.197 78 E HA -0.506 3.826 4.350 -0.030 0.000 0.205 78 E C 1.960 178.549 176.600 -0.018 0.000 1.029 78 E CA 2.786 59.176 56.400 -0.015 0.000 0.828 78 E CB -0.792 28.905 29.700 -0.005 0.000 0.737 78 E HN 0.504 8.859 8.360 -0.008 0.000 0.464 79 H N 0.022 119.035 119.070 -0.096 0.000 2.384 79 H HA -0.057 4.400 4.556 -0.164 0.000 0.300 79 H C 2.288 177.509 175.328 -0.179 0.000 1.057 79 H CA 2.134 58.092 56.048 -0.150 0.000 1.370 79 H CB 0.434 30.112 29.762 -0.140 0.000 1.417 79 H HN -0.641 7.579 8.280 0.098 0.118 0.527 80 L N -0.164 120.914 121.223 -0.242 0.000 2.127 80 L HA -0.391 3.702 4.340 -0.411 0.000 0.211 80 L C 2.672 179.375 176.870 -0.280 0.000 1.089 80 L CA 3.129 57.798 54.840 -0.284 0.000 0.757 80 L CB -0.337 41.653 42.059 -0.115 0.000 0.899 80 L HN 0.398 8.413 8.230 -0.035 0.194 0.434 81 E N -2.547 117.529 120.200 -0.206 0.000 2.058 81 E HA -0.300 3.966 4.350 -0.139 0.000 0.194 81 E C 0.871 177.350 176.600 -0.201 0.000 0.997 81 E CA 2.730 59.032 56.400 -0.164 0.000 0.801 81 E CB 0.261 29.894 29.700 -0.111 0.000 0.746 81 E HN 0.026 8.265 8.360 -0.166 0.021 0.450 82 M N -7.256 112.188 119.600 -0.260 0.000 2.549 82 M HA 0.193 4.554 4.480 -0.198 0.000 0.273 82 M C -0.319 175.736 176.300 -0.408 0.000 1.213 82 M CA -1.184 53.960 55.300 -0.260 0.000 0.976 82 M CB -0.588 31.898 32.600 -0.190 0.000 1.457 82 M HN -0.797 7.326 8.290 -0.280 0.000 0.485 83 C N 3.340 122.317 119.300 -0.539 0.000 2.452 83 C HA 0.288 4.264 4.460 -0.806 0.000 0.379 83 C C -0.080 174.690 174.990 -0.367 0.000 1.275 83 C CA -2.589 56.027 59.018 -0.669 0.000 2.056 83 C CB 1.163 28.385 27.740 -0.864 0.000 2.506 83 C HN -0.482 7.259 8.230 -0.465 0.210 0.560 84 P HA -0.127 4.206 4.420 -0.146 0.000 0.217 84 P C -0.364 176.818 177.300 -0.198 0.000 1.151 84 P CA 1.735 64.738 63.100 -0.162 0.000 0.828 84 P CB 0.316 31.978 31.700 -0.062 0.000 0.788 85 A N -2.689 119.988 122.820 -0.239 0.000 2.728 85 A HA 0.061 4.064 4.320 -0.529 0.000 0.258 85 A C -0.303 176.960 177.584 -0.534 0.000 1.454 85 A CA -0.226 51.543 52.037 -0.447 0.000 1.146 85 A CB -1.667 17.138 19.000 -0.324 0.000 0.985 85 A HN -0.505 7.529 8.150 -0.193 0.000 0.603 86 S N -1.698 113.778 115.700 -0.374 0.000 2.593 86 S HA 0.080 4.363 4.470 -0.310 0.000 0.235 86 S C 0.749 175.213 174.600 -0.227 0.000 1.059 86 S CA -0.213 57.812 58.200 -0.293 0.000 0.953 86 S CB 1.861 64.918 63.200 -0.239 0.000 0.897 86 S HN -0.464 7.538 8.310 -0.308 0.123 0.507 87 V N -1.405 118.386 119.914 -0.206 0.000 4.931 87 V HA -0.391 3.666 4.120 -0.105 0.000 0.254 87 V C -1.075 174.961 176.094 -0.096 0.000 0.620 87 V CA 1.056 63.280 62.300 -0.127 0.000 0.715 87 V CB -1.610 30.154 31.823 -0.099 0.000 0.589 87 V HN -0.888 7.166 8.190 -0.228 0.000 0.982 88 S N 0.854 116.491 115.700 -0.104 0.000 2.577 88 S HA 0.161 4.592 4.470 -0.065 0.000 0.294 88 S C 0.242 174.798 174.600 -0.072 0.000 1.161 88 S CA -0.580 57.571 58.200 -0.081 0.000 1.143 88 S CB -0.295 62.852 63.200 -0.089 0.000 0.991 88 S HN -0.247 7.971 8.310 -0.127 0.015 0.475 89 G N 4.627 113.394 108.800 -0.055 0.000 2.599 89 G HA2 0.221 4.150 3.960 -0.053 0.000 0.264 89 G HA3 0.221 4.158 3.960 -0.039 0.000 0.264 89 G C -0.824 174.051 174.900 -0.042 0.000 1.200 89 G CA -1.523 43.548 45.100 -0.047 0.000 0.896 89 G HN -0.176 8.085 8.290 -0.048 0.000 0.536 90 P HA -0.017 4.381 4.420 -0.036 0.000 0.239 90 P C -0.667 176.617 177.300 -0.027 0.000 1.184 90 P CA -0.427 62.653 63.100 -0.033 0.000 0.760 90 P CB 0.348 32.029 31.700 -0.031 0.000 0.884 91 S N 0.284 115.969 115.700 -0.025 0.000 3.480 91 S HA -0.206 4.253 4.470 -0.018 0.000 0.411 91 S C -0.528 174.061 174.600 -0.019 0.000 1.164 91 S CA 1.003 59.191 58.200 -0.020 0.000 1.084 91 S CB 0.200 63.388 63.200 -0.019 0.000 0.759 91 S HN -0.420 7.759 8.310 -0.028 0.115 0.515 92 S N 5.642 121.333 115.700 -0.016 0.000 2.614 92 S HA 0.190 4.652 4.470 -0.014 0.000 0.288 92 S C 0.351 174.944 174.600 -0.011 0.000 1.137 92 S CA -0.528 57.663 58.200 -0.014 0.000 0.992 92 S CB 0.404 63.595 63.200 -0.015 0.000 1.026 92 S HN 0.137 8.438 8.310 -0.015 0.000 0.486 93 G N 0.000 108.794 108.800 -0.010 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 93 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 93 G HN 0.000 8.284 8.290 -0.011 0.000 0.925