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 1x5a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAES LSGLSLKLVK KEPRQLELTW AGSRPRNPGG NLSYELHVLN DATA SEQUENCE QDEEWHQMVL EPRVLLTKLQ PDTTYIVRVR TLTPLGPGPF SPDHEFRTSP DATA SEQUENCE PSGPSSG 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 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.106 45.100 0.009 0.000 0.502 2 S N 3.916 119.619 115.700 0.005 0.000 2.410 2 S HA 0.261 4.734 4.470 0.004 0.000 0.304 2 S C 0.844 175.445 174.600 0.003 0.000 1.095 2 S CA -0.768 57.434 58.200 0.003 0.000 1.089 2 S CB 1.386 64.587 63.200 0.002 0.000 0.968 2 S HN -0.074 8.239 8.310 0.004 0.000 0.480 3 S N 7.396 123.098 115.700 0.003 0.000 2.377 3 S HA -0.270 4.202 4.470 0.003 0.000 0.224 3 S C 0.880 175.480 174.600 0.001 0.000 1.042 3 S CA 1.560 59.762 58.200 0.003 0.000 1.086 3 S CB 0.423 63.625 63.200 0.003 0.000 0.995 3 S HN 0.442 8.754 8.310 0.004 0.000 0.428 4 G N 0.617 109.418 108.800 0.001 0.000 2.596 4 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.334 4 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.334 4 G C -1.227 173.672 174.900 -0.001 0.000 1.351 4 G CA 0.057 45.157 45.100 -0.001 0.000 0.965 4 G HN 0.204 8.494 8.290 0.001 0.000 0.533 5 S N 0.564 116.262 115.700 -0.003 0.000 2.611 5 S HA -0.118 4.351 4.470 -0.003 0.000 0.252 5 S C 0.412 175.010 174.600 -0.004 0.000 1.369 5 S CA -0.174 58.024 58.200 -0.004 0.000 0.975 5 S CB 0.549 63.746 63.200 -0.005 0.000 0.937 5 S HN -0.125 8.183 8.310 -0.003 0.000 0.584 6 S N 0.108 115.806 115.700 -0.004 0.000 2.555 6 S HA -0.400 4.069 4.470 -0.002 0.000 0.264 6 S C 0.974 175.570 174.600 -0.006 0.000 1.378 6 S CA 2.321 60.519 58.200 -0.004 0.000 0.996 6 S CB 0.005 63.202 63.200 -0.005 0.000 0.869 6 S HN 0.124 8.431 8.310 -0.005 0.000 0.546 7 G N -1.401 107.396 108.800 -0.005 0.000 2.491 7 G HA2 -0.209 3.745 3.960 -0.010 0.000 0.203 7 G HA3 -0.209 3.745 3.960 -0.010 0.000 0.203 7 G C -1.140 173.759 174.900 -0.002 0.000 1.052 7 G CA -0.038 45.058 45.100 -0.007 0.000 0.675 7 G HN 0.363 8.651 8.290 -0.003 0.000 0.504 8 A N 2.426 125.247 122.820 0.001 0.000 2.666 8 A HA 0.042 4.365 4.320 0.006 0.000 0.301 8 A C 0.115 177.703 177.584 0.007 0.000 1.470 8 A CA 0.273 52.313 52.037 0.005 0.000 1.159 8 A CB -0.800 18.202 19.000 0.005 0.000 1.116 8 A HN -0.134 7.952 8.150 -0.000 0.064 0.548 9 E N 3.844 124.050 120.200 0.010 0.000 2.423 9 E HA 0.050 4.406 4.350 0.010 0.000 0.198 9 E C -0.724 175.884 176.600 0.013 0.000 1.038 9 E CA -1.151 55.256 56.400 0.011 0.000 1.011 9 E CB -0.285 29.423 29.700 0.014 0.000 1.118 9 E HN 0.025 8.391 8.360 0.010 0.000 0.451 10 S N -0.108 115.600 115.700 0.013 0.000 3.425 10 S HA -0.378 4.102 4.470 0.017 0.000 0.377 10 S C -0.596 174.015 174.600 0.018 0.000 0.989 10 S CA 0.594 58.803 58.200 0.015 0.000 1.183 10 S CB -0.635 62.573 63.200 0.013 0.000 0.908 10 S HN -0.156 8.066 8.310 0.012 0.095 0.472 11 L N -1.613 119.623 121.223 0.022 0.000 2.613 11 L HA -0.202 4.149 4.340 0.018 0.000 0.304 11 L C 1.797 178.685 176.870 0.029 0.000 1.266 11 L CA 1.328 56.182 54.840 0.025 0.000 0.868 11 L CB 0.520 42.600 42.059 0.034 0.000 1.111 11 L HN -0.304 7.924 8.230 0.022 0.015 0.515 12 S N 6.565 122.282 115.700 0.029 0.000 2.930 12 S HA -0.055 4.438 4.470 0.039 0.000 0.257 12 S C -0.240 174.396 174.600 0.059 0.000 1.208 12 S CA 0.403 58.628 58.200 0.042 0.000 1.233 12 S CB -1.499 61.728 63.200 0.044 0.000 0.900 12 S HN 0.531 8.852 8.310 0.019 0.000 0.472 13 G N -0.532 108.301 108.800 0.056 0.000 2.333 13 G HA2 -0.225 3.775 3.960 0.067 0.000 0.296 13 G HA3 -0.225 3.778 3.960 0.072 0.000 0.296 13 G C -0.918 174.035 174.900 0.088 0.000 1.059 13 G CA 0.463 45.605 45.100 0.070 0.000 1.050 13 G HN -0.525 7.675 8.290 0.048 0.119 0.508 14 L N -1.195 120.065 121.223 0.061 0.000 2.637 14 L HA 0.168 4.562 4.340 0.090 0.000 0.241 14 L C -0.810 176.066 176.870 0.010 0.000 1.398 14 L CA -0.752 54.098 54.840 0.016 0.000 0.895 14 L CB 0.424 42.425 42.059 -0.097 0.000 1.183 14 L HN -0.394 7.868 8.230 0.052 0.000 0.497 15 S N 1.258 117.013 115.700 0.093 0.000 2.695 15 S HA 0.111 4.690 4.470 0.181 0.000 0.275 15 S C 0.153 174.804 174.600 0.084 0.000 1.203 15 S CA -1.630 56.658 58.200 0.147 0.000 1.061 15 S CB -0.157 63.166 63.200 0.205 0.000 1.152 15 S HN -0.109 8.276 8.310 0.125 0.000 0.495 16 L N 5.366 126.429 121.223 -0.267 0.000 2.667 16 L HA -0.300 4.137 4.340 0.162 0.000 0.296 16 L C -0.550 176.444 176.870 0.207 0.000 1.252 16 L CA 1.323 56.099 54.840 -0.108 0.000 0.891 16 L CB 0.075 41.924 42.059 -0.351 0.000 1.141 16 L HN -0.095 7.819 8.230 -0.527 0.000 0.501 17 K N 0.054 120.573 120.400 0.198 0.000 2.422 17 K HA 0.221 4.736 4.320 0.325 0.000 0.251 17 K C -1.592 174.955 176.600 -0.088 0.000 0.933 17 K CA -1.997 54.386 56.287 0.160 0.000 0.798 17 K CB 2.781 35.349 32.500 0.114 0.000 1.238 17 K HN -0.456 7.899 8.250 0.176 0.000 0.428 18 L N 4.769 125.902 121.223 -0.150 0.000 2.433 18 L HA -0.011 4.003 4.340 -0.542 0.000 0.284 18 L C -0.153 176.639 176.870 -0.130 0.000 1.120 18 L CA 0.196 54.853 54.840 -0.304 0.000 0.879 18 L CB -0.904 41.036 42.059 -0.199 0.000 1.232 18 L HN 0.406 8.673 8.230 0.061 0.000 0.454 19 V N 7.409 127.243 119.914 -0.134 0.000 2.255 19 V HA -0.218 3.866 4.120 -0.060 0.000 0.243 19 V C -0.117 175.940 176.094 -0.063 0.000 1.038 19 V CA 2.695 64.946 62.300 -0.081 0.000 1.008 19 V CB 0.570 32.343 31.823 -0.083 0.000 0.645 19 V HN 0.606 8.599 8.190 -0.180 0.090 0.449 20 K N -1.857 118.500 120.400 -0.071 0.000 2.513 20 K HA 0.151 4.451 4.320 -0.033 0.000 0.251 20 K C -2.071 174.504 176.600 -0.042 0.000 0.939 20 K CA -0.781 55.479 56.287 -0.045 0.000 0.793 20 K CB 2.304 34.782 32.500 -0.036 0.000 1.241 20 K HN -0.800 7.394 8.250 -0.093 0.000 0.431 21 K N 6.999 127.389 120.400 -0.018 0.000 2.281 21 K HA 0.117 4.436 4.320 -0.002 0.000 0.272 21 K C -1.466 175.142 176.600 0.013 0.000 1.048 21 K CA -0.088 56.201 56.287 0.003 0.000 0.898 21 K CB 0.642 33.156 32.500 0.022 0.000 1.128 21 K HN 0.461 8.704 8.250 -0.012 0.000 0.460 22 E N 5.969 126.179 120.200 0.017 0.000 2.336 22 E HA 0.474 4.835 4.350 0.019 0.000 0.267 22 E C -0.737 175.886 176.600 0.039 0.000 0.906 22 E CA -3.178 53.234 56.400 0.020 0.000 0.781 22 E CB 2.982 32.685 29.700 0.004 0.000 1.261 22 E HN -0.308 8.062 8.360 0.016 0.000 0.436 23 P HA 0.043 4.715 4.420 0.072 -0.209 0.221 23 P C -0.736 176.598 177.300 0.057 0.000 1.150 23 P CA 1.604 64.736 63.100 0.054 0.000 0.800 23 P CB 0.710 32.434 31.700 0.040 0.000 0.787 24 R N -5.348 115.169 120.500 0.029 0.000 2.642 24 R HA 0.430 4.971 4.340 0.024 -0.187 0.435 24 R C -1.322 174.967 176.300 -0.018 0.000 1.046 24 R CA -1.141 54.965 56.100 0.011 0.000 1.103 24 R CB 0.796 31.098 30.300 0.005 0.000 1.425 24 R HN 0.075 8.328 8.270 0.020 0.028 0.586 25 Q N -0.609 119.182 119.800 -0.016 0.000 2.527 25 Q HA 0.484 4.965 4.340 -0.053 -0.172 0.280 25 Q C -2.784 173.199 176.000 -0.028 0.000 0.977 25 Q CA -0.298 55.485 55.803 -0.033 0.000 0.837 25 Q CB 4.530 33.253 28.738 -0.025 0.000 1.454 25 Q HN -0.702 7.473 8.270 0.005 0.098 0.387 26 L N 2.047 123.246 121.223 -0.039 0.000 2.580 26 L HA 0.526 5.013 4.340 -0.044 -0.173 0.266 26 L C -2.310 174.533 176.870 -0.045 0.000 0.955 26 L CA -0.356 54.458 54.840 -0.043 0.000 0.886 26 L CB 4.021 46.059 42.059 -0.036 0.000 1.263 26 L HN 0.368 8.573 8.230 -0.041 0.000 0.406 27 E N 4.176 124.336 120.200 -0.066 0.000 2.202 27 E HA 0.872 5.375 4.350 -0.030 -0.171 0.272 27 E C -1.669 174.874 176.600 -0.096 0.000 0.951 27 E CA -2.108 54.256 56.400 -0.060 0.000 0.813 27 E CB 3.671 33.336 29.700 -0.058 0.000 1.151 27 E HN -0.241 8.074 8.360 -0.075 0.000 0.398 28 L N 2.662 123.855 121.223 -0.051 0.000 2.424 28 L HA 0.981 5.450 4.340 -0.100 -0.189 0.258 28 L C -1.633 175.211 176.870 -0.043 0.000 0.995 28 L CA -1.534 53.288 54.840 -0.029 0.000 0.821 28 L CB 4.132 46.225 42.059 0.056 0.000 1.383 28 L HN -0.021 8.198 8.230 -0.019 0.000 0.410 29 T N 1.148 115.681 114.554 -0.035 0.000 2.993 29 T HA 0.635 4.801 4.350 -0.632 -0.196 0.312 29 T C -1.328 173.351 174.700 -0.036 0.000 1.115 29 T CA -1.046 60.906 62.100 -0.248 0.000 1.027 29 T CB 2.511 71.236 68.868 -0.238 0.000 1.116 29 T HN -0.333 7.923 8.240 0.026 0.000 0.464 30 W N 6.467 127.692 121.300 -0.125 0.000 2.499 30 W HA 0.376 4.986 4.660 -0.083 0.000 0.320 30 W C -3.087 173.345 176.519 -0.144 0.000 1.010 30 W CA -2.162 55.107 57.345 -0.126 0.000 1.267 30 W CB 0.454 29.822 29.460 -0.152 0.000 1.316 30 W HN 0.174 7.653 8.180 -1.170 0.000 0.431 31 A N 4.618 127.446 122.820 0.015 0.000 2.454 31 A HA 0.338 4.627 4.320 -0.052 0.000 0.302 31 A C -1.256 176.349 177.584 0.036 0.000 1.079 31 A CA -0.672 51.350 52.037 -0.024 0.000 0.731 31 A CB 2.441 21.398 19.000 -0.071 0.000 1.299 31 A HN 0.040 8.225 8.150 0.058 0.000 0.413 32 G N -0.147 108.676 108.800 0.038 0.000 4.154 32 G HA2 -0.059 3.923 3.960 0.036 0.000 0.228 32 G HA3 -0.059 3.936 3.960 0.058 0.000 0.228 32 G C -0.623 174.309 174.900 0.053 0.000 2.157 32 G CA -0.191 44.938 45.100 0.047 0.000 1.088 32 G HN 0.196 8.503 8.290 0.029 0.000 0.506 33 S N -0.414 115.315 115.700 0.049 0.000 2.739 33 S HA 0.399 4.905 4.470 0.059 0.000 0.306 33 S C -0.948 173.675 174.600 0.039 0.000 1.115 33 S CA -0.938 57.296 58.200 0.056 0.000 0.985 33 S CB 1.332 64.580 63.200 0.079 0.000 1.133 33 S HN -0.253 8.080 8.310 0.038 0.000 0.541 34 R N 2.027 122.549 120.500 0.038 0.000 2.604 34 R HA 0.545 4.899 4.340 0.024 0.000 0.287 34 R C -2.510 173.805 176.300 0.025 0.000 0.970 34 R CA -1.584 54.532 56.100 0.027 0.000 0.946 34 R CB -0.156 30.159 30.300 0.024 0.000 1.127 34 R HN 0.191 8.487 8.270 0.043 0.000 0.473 35 P HA -0.006 4.424 4.420 0.018 0.000 0.282 35 P C -1.247 176.062 177.300 0.014 0.000 1.286 35 P CA -0.578 62.532 63.100 0.016 0.000 0.777 35 P CB 0.671 32.378 31.700 0.011 0.000 1.184 36 R N -3.281 117.226 120.500 0.012 0.000 3.531 36 R HA -0.215 4.130 4.340 0.008 0.000 0.280 36 R C -1.137 175.170 176.300 0.011 0.000 1.130 36 R CA 0.157 56.262 56.100 0.010 0.000 0.757 36 R CB -0.995 29.310 30.300 0.009 0.000 1.218 36 R HN 0.223 8.499 8.270 0.011 0.000 0.454 37 N N 0.061 118.769 118.700 0.013 0.000 2.499 37 N HA 0.169 4.917 4.740 0.013 0.000 0.281 37 N C -1.425 174.090 175.510 0.008 0.000 1.098 37 N CA -1.508 51.550 53.050 0.014 0.000 0.979 37 N CB 1.011 39.510 38.487 0.020 0.000 1.121 37 N HN -0.257 8.119 8.380 0.014 0.013 0.466 38 P HA 0.032 4.453 4.420 0.002 0.000 0.274 38 P C -0.209 177.091 177.300 -0.001 0.000 1.260 38 P CA -0.608 62.493 63.100 0.002 0.000 0.793 38 P CB 0.743 32.443 31.700 0.000 0.000 1.048 39 G N -3.733 105.066 108.800 -0.003 0.000 2.661 39 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.272 39 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.272 39 G C -0.404 174.489 174.900 -0.011 0.000 1.296 39 G CA -0.398 44.699 45.100 -0.006 0.000 0.998 39 G HN -0.137 8.152 8.290 -0.003 0.000 0.553 40 G N -2.500 106.291 108.800 -0.015 0.000 2.520 40 G HA2 -0.302 3.644 3.960 -0.023 0.000 0.264 40 G HA3 -0.302 3.644 3.960 -0.024 0.000 0.264 40 G C -0.885 173.995 174.900 -0.033 0.000 1.140 40 G CA -0.511 44.575 45.100 -0.023 0.000 1.012 40 G HN -0.107 8.175 8.290 -0.013 0.000 0.511 41 N N -0.456 118.227 118.700 -0.029 0.000 2.202 41 N HA -0.283 4.441 4.740 -0.026 0.000 0.283 41 N C 0.732 176.195 175.510 -0.078 0.000 1.391 41 N CA 0.365 53.393 53.050 -0.037 0.000 0.910 41 N CB -0.157 38.316 38.487 -0.025 0.000 1.267 41 N HN -0.032 8.335 8.380 -0.021 0.000 0.493 42 L N 2.556 123.713 121.223 -0.109 0.000 2.435 42 L HA -0.218 4.023 4.340 -0.164 0.000 0.258 42 L C 0.113 176.771 176.870 -0.353 0.000 1.257 42 L CA 1.431 56.145 54.840 -0.211 0.000 0.823 42 L CB 0.882 42.806 42.059 -0.226 0.000 1.111 42 L HN 0.095 8.281 8.230 -0.072 0.000 0.543 43 S N -3.454 111.930 115.700 -0.527 0.000 2.720 43 S HA 0.564 4.737 4.470 -0.495 0.000 0.287 43 S C -1.838 172.263 174.600 -0.830 0.000 1.168 43 S CA -0.991 56.883 58.200 -0.544 0.000 0.832 43 S CB 3.554 66.632 63.200 -0.204 0.000 1.166 43 S HN 0.087 8.116 8.310 -0.467 0.000 0.493 44 Y N -2.501 117.861 120.300 0.105 0.000 2.441 44 Y HA 0.159 4.878 4.550 0.051 -0.139 0.334 44 Y C -2.092 173.864 175.900 0.093 0.000 1.061 44 Y CA -0.722 57.451 58.100 0.121 0.000 1.032 44 Y CB 3.823 42.474 38.460 0.317 0.000 1.266 44 Y HN 0.335 8.623 8.280 0.012 0.000 0.441 45 E N 2.510 122.803 120.200 0.155 0.000 2.146 45 E HA 0.362 4.799 4.350 0.144 0.000 0.282 45 E C -1.994 174.697 176.600 0.152 0.000 0.989 45 E CA -1.875 54.602 56.400 0.128 0.000 0.799 45 E CB 1.723 31.466 29.700 0.072 0.000 1.088 45 E HN 0.500 8.918 8.360 0.097 0.000 0.397 46 L N 6.890 128.230 121.223 0.195 0.000 2.309 46 L HA 0.326 4.836 4.340 0.075 -0.124 0.282 46 L C -1.767 175.273 176.870 0.284 0.000 1.036 46 L CA -1.038 53.913 54.840 0.183 0.000 0.806 46 L CB 2.479 44.674 42.059 0.226 0.000 1.220 46 L HN -0.026 8.328 8.230 0.207 0.000 0.429 47 H N 7.118 126.242 119.070 0.090 0.000 3.013 47 H HA 0.253 4.858 4.556 0.082 0.000 0.326 47 H C -2.024 173.214 175.328 -0.151 0.000 0.973 47 H CA -1.499 54.560 56.048 0.019 0.000 1.369 47 H CB 3.587 33.348 29.762 -0.003 0.000 1.598 47 H HN 0.340 8.731 8.280 0.184 0.000 0.518 48 V N 7.511 127.205 119.914 -0.367 0.000 2.483 48 V HA 0.580 4.604 4.120 -0.480 -0.192 0.295 48 V C -1.811 173.687 176.094 -0.992 0.000 1.035 48 V CA -1.481 60.369 62.300 -0.750 0.000 0.896 48 V CB 2.120 33.323 31.823 -1.032 0.000 0.986 48 V HN 0.742 8.798 8.190 -0.224 0.000 0.447 49 L N 5.705 126.507 121.223 -0.702 0.000 2.381 49 L HA 0.430 4.451 4.340 -0.531 0.000 0.268 49 L C -1.862 174.823 176.870 -0.308 0.000 0.997 49 L CA -0.616 53.915 54.840 -0.515 0.000 0.818 49 L CB 3.458 45.252 42.059 -0.441 0.000 1.310 49 L HN 0.940 8.752 8.230 -0.514 0.110 0.416 50 N N -0.366 118.220 118.700 -0.189 0.000 2.701 50 N HA 0.469 5.104 4.740 -0.174 0.000 0.290 50 N C 1.362 176.813 175.510 -0.098 0.000 1.338 50 N CA -2.248 50.738 53.050 -0.107 0.000 0.799 50 N CB 2.230 40.771 38.487 0.090 0.000 1.491 50 N HN 0.238 8.419 8.380 -0.173 0.095 0.540 51 Q N 0.358 120.088 119.800 -0.116 0.000 2.047 51 Q HA -0.252 4.033 4.340 -0.091 0.000 0.211 51 Q C -0.089 175.886 176.000 -0.042 0.000 1.005 51 Q CA 2.951 58.704 55.803 -0.082 0.000 0.866 51 Q CB 0.259 28.948 28.738 -0.081 0.000 0.938 51 Q HN 0.506 8.669 8.270 -0.178 0.000 0.414 52 D N -4.637 115.759 120.400 -0.007 0.000 2.673 52 D HA 0.123 4.763 4.640 -0.000 0.000 0.278 52 D C -1.841 174.492 176.300 0.056 0.000 1.393 52 D CA -0.000 54.008 54.000 0.015 0.000 0.805 52 D CB 0.484 41.293 40.800 0.015 0.000 1.110 52 D HN -0.165 8.207 8.370 0.003 0.000 0.476 53 E N -0.453 119.797 120.200 0.084 0.000 2.317 53 E HA 0.192 4.633 4.350 0.151 0.000 0.270 53 E C -2.046 174.647 176.600 0.154 0.000 0.899 53 E CA -0.215 56.294 56.400 0.181 0.000 0.814 53 E CB 2.157 32.050 29.700 0.321 0.000 1.296 53 E HN -0.801 7.464 8.360 0.047 0.122 0.404 54 E N 6.423 126.692 120.200 0.113 0.000 2.176 54 E HA 0.228 4.577 4.350 -0.179 -0.107 0.267 54 E C -1.980 174.687 176.600 0.112 0.000 0.893 54 E CA -1.238 55.156 56.400 -0.009 0.000 0.761 54 E CB 1.672 31.348 29.700 -0.041 0.000 1.133 54 E HN 0.123 8.555 8.360 0.119 0.000 0.409 55 W N 5.614 126.917 121.300 0.004 0.000 3.127 55 W HA 0.342 4.892 4.660 -0.184 0.000 0.330 55 W C -2.781 173.824 176.519 0.143 0.000 1.187 55 W CA -1.059 56.274 57.345 -0.020 0.000 1.198 55 W CB 2.304 31.790 29.460 0.043 0.000 1.408 55 W HN 0.940 8.857 8.180 -0.438 0.000 0.529 56 H N -1.857 117.453 119.070 0.399 0.000 2.747 56 H HA 0.226 5.026 4.556 0.311 -0.057 0.371 56 H C -1.482 174.023 175.328 0.295 0.000 1.161 56 H CA -2.101 54.122 56.048 0.292 0.000 1.167 56 H CB 3.063 32.841 29.762 0.025 0.000 1.732 56 H HN -0.056 8.449 8.280 0.376 0.000 0.544 57 Q N -0.165 119.871 119.800 0.394 0.000 2.371 57 Q HA 0.164 4.627 4.340 0.204 0.000 0.244 57 Q C -1.928 174.194 176.000 0.204 0.000 0.882 57 Q CA -0.992 54.971 55.803 0.266 0.000 0.866 57 Q CB 2.402 31.315 28.738 0.292 0.000 1.399 57 Q HN 0.903 9.284 8.270 0.377 0.115 0.432 58 M N 6.316 125.994 119.600 0.130 0.000 2.217 58 M HA -0.079 4.493 4.480 0.153 0.000 0.352 58 M C -0.965 175.426 176.300 0.153 0.000 1.376 58 M CA 0.736 56.111 55.300 0.126 0.000 1.107 58 M CB 0.617 33.254 32.600 0.062 0.000 1.723 58 M HN 0.224 8.566 8.290 0.087 0.000 0.461 59 V N 0.014 120.059 119.914 0.219 0.000 2.628 59 V HA 0.469 4.691 4.120 0.171 0.000 0.306 59 V C -1.666 174.583 176.094 0.258 0.000 1.045 59 V CA -2.181 60.261 62.300 0.237 0.000 0.905 59 V CB 2.958 34.965 31.823 0.307 0.000 0.997 59 V HN 0.705 9.049 8.190 0.257 0.000 0.436 60 L N 1.453 122.784 121.223 0.180 0.000 2.685 60 L HA 0.127 4.527 4.340 0.100 0.000 0.233 60 L C -0.480 176.525 176.870 0.225 0.000 1.173 60 L CA -0.450 54.476 54.840 0.143 0.000 0.961 60 L CB -0.889 41.206 42.059 0.060 0.000 1.217 60 L HN 0.538 8.853 8.230 0.141 0.000 0.478 61 E N -3.108 117.270 120.200 0.297 0.000 2.367 61 E HA 0.327 4.814 4.350 0.229 0.000 0.273 61 E C -2.350 174.229 176.600 -0.035 0.000 0.903 61 E CA -3.296 53.205 56.400 0.167 0.000 0.764 61 E CB 1.245 30.953 29.700 0.013 0.000 1.252 61 E HN -0.715 7.735 8.360 0.312 0.097 0.446 62 P HA 0.025 3.404 4.420 -1.734 0.000 0.239 62 P C -1.835 174.413 177.300 -1.752 0.000 1.184 62 P CA 0.700 63.009 63.100 -1.317 0.000 0.760 62 P CB 0.679 31.831 31.700 -0.912 0.000 0.884 63 R N -3.349 116.612 120.500 -0.898 0.000 2.873 63 R HA 0.780 4.769 4.340 -0.853 -0.161 0.264 63 R C -1.917 174.200 176.300 -0.305 0.000 1.026 63 R CA -1.998 53.715 56.100 -0.645 0.000 1.002 63 R CB 3.727 33.822 30.300 -0.342 0.000 1.174 63 R HN -0.788 7.058 8.270 -0.526 0.109 0.488 64 V N -0.810 119.032 119.914 -0.120 0.000 2.852 64 V HA 0.253 4.411 4.120 0.063 0.000 0.300 64 V C -2.979 173.143 176.094 0.047 0.000 1.205 64 V CA -1.328 61.014 62.300 0.070 0.000 0.940 64 V CB 3.848 35.841 31.823 0.283 0.000 1.047 64 V HN -0.223 7.873 8.190 -0.156 0.000 0.429 65 L N 7.685 128.933 121.223 0.042 0.000 2.316 65 L HA 0.263 4.607 4.340 0.007 0.000 0.280 65 L C -1.522 175.366 176.870 0.029 0.000 1.006 65 L CA -1.120 53.730 54.840 0.018 0.000 0.836 65 L CB -0.072 41.984 42.059 -0.006 0.000 1.221 65 L HN 0.282 8.543 8.230 0.051 0.000 0.418 66 L N 6.115 127.355 121.223 0.028 0.000 2.295 66 L HA 0.359 4.709 4.340 0.017 0.000 0.285 66 L C -0.932 175.909 176.870 -0.049 0.000 1.035 66 L CA -0.550 54.299 54.840 0.015 0.000 0.806 66 L CB 0.806 42.911 42.059 0.077 0.000 1.214 66 L HN 0.256 8.499 8.230 0.021 0.000 0.426 67 T N -1.692 112.809 114.554 -0.089 0.000 2.858 67 T HA 0.423 4.845 4.350 -0.079 -0.120 0.285 67 T C -0.055 174.559 174.700 -0.144 0.000 1.052 67 T CA -2.219 59.823 62.100 -0.096 0.000 1.009 67 T CB 2.626 71.451 68.868 -0.072 0.000 1.241 67 T HN 0.083 8.260 8.240 -0.105 0.000 0.542 68 K N -1.534 118.801 120.400 -0.107 0.000 3.125 68 K HA -0.359 3.919 4.320 -0.069 0.000 0.268 68 K C -1.185 175.346 176.600 -0.115 0.000 1.078 68 K CA 0.761 56.984 56.287 -0.107 0.000 0.775 68 K CB -1.918 30.499 32.500 -0.138 0.000 1.253 68 K HN 0.140 8.344 8.250 -0.077 0.000 0.486 69 L N -3.069 118.099 121.223 -0.091 0.000 2.365 69 L HA 0.209 4.506 4.340 -0.070 0.000 0.267 69 L C 0.180 177.108 176.870 0.096 0.000 1.033 69 L CA -1.500 53.301 54.840 -0.065 0.000 0.802 69 L CB 1.789 43.712 42.059 -0.226 0.000 1.267 69 L HN -0.697 7.487 8.230 -0.077 0.000 0.457 70 Q N 0.167 120.137 119.800 0.284 0.000 2.230 70 Q HA 0.391 4.815 4.340 0.140 0.000 0.253 70 Q C -1.993 174.142 176.000 0.225 0.000 0.919 70 Q CA -3.157 52.783 55.803 0.228 0.000 0.908 70 Q CB -0.038 28.832 28.738 0.220 0.000 1.245 70 Q HN 0.129 8.713 8.270 0.523 0.000 0.437 71 P HA -0.098 4.487 4.420 0.116 -0.095 0.271 71 P C -0.249 177.106 177.300 0.092 0.000 1.216 71 P CA 0.034 63.197 63.100 0.105 0.000 0.776 71 P CB 0.476 32.216 31.700 0.067 0.000 0.881 72 D N 0.149 120.601 120.400 0.087 0.000 2.705 72 D HA -0.439 4.238 4.640 0.062 0.000 0.240 72 D C -1.890 174.432 176.300 0.037 0.000 1.137 72 D CA 1.677 55.712 54.000 0.059 0.000 0.677 72 D CB -0.839 39.983 40.800 0.038 0.000 1.049 72 D HN 0.184 8.611 8.370 0.095 0.000 0.427 73 T N 1.335 115.919 114.554 0.050 0.000 2.916 73 T HA 0.223 4.512 4.350 -0.102 0.000 0.298 73 T C -0.845 173.768 174.700 -0.145 0.000 1.031 73 T CA -0.543 61.503 62.100 -0.091 0.000 0.993 73 T CB 3.683 72.442 68.868 -0.182 0.000 1.045 73 T HN -0.021 8.291 8.240 0.121 0.000 0.454 74 T N 8.156 122.586 114.554 -0.206 0.000 2.737 74 T HA 0.345 4.922 4.350 0.022 -0.214 0.296 74 T C -0.966 173.582 174.700 -0.253 0.000 0.922 74 T CA 0.410 62.437 62.100 -0.122 0.000 1.079 74 T CB 0.013 68.830 68.868 -0.086 0.000 0.892 74 T HN 0.444 8.563 8.240 -0.202 0.000 0.514 75 Y N 6.797 127.150 120.300 0.088 0.000 2.334 75 Y HA 0.160 4.706 4.550 -0.007 0.000 0.336 75 Y C -0.308 175.625 175.900 0.055 0.000 0.960 75 Y CA -0.918 57.216 58.100 0.057 0.000 1.164 75 Y CB 1.677 40.209 38.460 0.120 0.000 1.155 75 Y HN 0.057 8.505 8.280 0.279 0.000 0.478 76 I N 3.946 124.549 120.570 0.056 0.000 2.395 76 I HA 0.167 4.541 4.170 0.019 -0.193 0.289 76 I C -0.765 175.334 176.117 -0.030 0.000 1.023 76 I CA -1.687 59.602 61.300 -0.017 0.000 1.350 76 I CB -0.129 37.793 38.000 -0.130 0.000 1.409 76 I HN 0.546 8.740 8.210 -0.026 0.000 0.507 77 V N 5.666 125.622 119.914 0.070 0.000 2.789 77 V HA 0.500 4.723 4.120 -0.068 -0.144 0.311 77 V C -1.595 174.499 176.094 0.000 0.000 1.073 77 V CA -1.649 60.678 62.300 0.046 0.000 0.921 77 V CB 3.339 35.279 31.823 0.194 0.000 1.009 77 V HN -0.299 7.959 8.190 0.114 0.000 0.426 78 R N 2.470 122.940 120.500 -0.051 0.000 2.508 78 R HA 0.629 4.919 4.340 -0.082 0.000 0.283 78 R C -2.464 173.805 176.300 -0.051 0.000 1.120 78 R CA -1.496 54.586 56.100 -0.030 0.000 0.958 78 R CB 2.630 32.969 30.300 0.067 0.000 1.215 78 R HN 0.124 8.361 8.270 -0.054 0.000 0.427 79 V N 4.364 124.097 119.914 -0.302 0.000 2.628 79 V HA 0.950 5.172 4.120 -0.224 -0.237 0.306 79 V C -1.549 174.333 176.094 -0.354 0.000 1.045 79 V CA -2.895 59.120 62.300 -0.473 0.000 0.905 79 V CB 4.244 35.234 31.823 -1.389 0.000 0.997 79 V HN -0.066 7.902 8.190 -0.370 0.000 0.436 80 R N 6.018 126.363 120.500 -0.259 0.000 2.564 80 R HA 0.511 4.722 4.340 -0.214 0.000 0.284 80 R C -1.317 174.933 176.300 -0.083 0.000 1.031 80 R CA -1.740 54.204 56.100 -0.259 0.000 0.904 80 R CB 2.769 32.716 30.300 -0.589 0.000 1.199 80 R HN 0.283 8.446 8.270 -0.178 0.000 0.443 81 T N 6.985 121.561 114.554 0.036 0.000 2.888 81 T HA -0.098 4.581 4.350 0.316 -0.139 0.301 81 T C -1.030 173.644 174.700 -0.043 0.000 1.001 81 T CA 2.112 64.295 62.100 0.139 0.000 1.147 81 T CB 0.561 69.546 68.868 0.196 0.000 0.931 81 T HN 0.363 8.602 8.240 -0.001 0.000 0.541 82 L N 5.715 126.881 121.223 -0.094 0.000 2.350 82 L HA 0.188 4.463 4.340 -0.107 0.000 0.275 82 L C -0.105 176.708 176.870 -0.094 0.000 1.099 82 L CA -0.646 54.130 54.840 -0.106 0.000 0.808 82 L CB 0.166 42.161 42.059 -0.106 0.000 1.149 82 L HN -0.143 8.003 8.230 -0.140 0.000 0.442 83 T N -0.559 113.952 114.554 -0.073 0.000 2.900 83 T HA 0.403 4.718 4.350 -0.059 0.000 0.303 83 T C -1.456 173.217 174.700 -0.045 0.000 1.142 83 T CA -3.348 58.718 62.100 -0.055 0.000 1.007 83 T CB 1.747 70.590 68.868 -0.042 0.000 1.156 83 T HN -0.179 8.017 8.240 -0.074 0.000 0.490 84 P HA 0.024 4.426 4.420 -0.029 0.000 0.217 84 P C -0.285 177.002 177.300 -0.023 0.000 1.151 84 P CA 1.046 64.129 63.100 -0.028 0.000 0.828 84 P CB 0.379 32.064 31.700 -0.025 0.000 0.788 85 L N -0.145 121.065 121.223 -0.021 0.000 2.417 85 L HA 0.110 4.441 4.340 -0.015 0.000 0.259 85 L C -0.743 176.116 176.870 -0.017 0.000 1.023 85 L CA -0.267 54.563 54.840 -0.016 0.000 0.901 85 L CB 0.101 42.153 42.059 -0.012 0.000 1.227 85 L HN -0.578 7.638 8.230 -0.023 0.000 0.454 86 G N 2.417 111.206 108.800 -0.019 0.000 2.846 86 G HA2 -0.225 3.724 3.960 -0.018 0.000 0.254 86 G HA3 -0.225 3.725 3.960 -0.016 0.000 0.254 86 G C -2.411 172.470 174.900 -0.032 0.000 1.017 86 G CA -1.150 43.938 45.100 -0.020 0.000 1.188 86 G HN 0.185 8.464 8.290 -0.018 0.000 0.518 87 P HA -0.108 4.270 4.420 -0.070 0.000 0.271 87 P C 0.546 177.791 177.300 -0.091 0.000 1.216 87 P CA -0.674 62.381 63.100 -0.075 0.000 0.776 87 P CB 0.707 32.351 31.700 -0.093 0.000 0.881 88 G N 2.334 111.074 108.800 -0.100 0.000 2.630 88 G HA2 -0.058 3.865 3.960 -0.063 0.000 0.236 88 G HA3 -0.058 3.850 3.960 -0.087 0.000 0.236 88 G C -1.495 173.304 174.900 -0.169 0.000 1.248 88 G CA -1.125 43.915 45.100 -0.101 0.000 0.844 88 G HN -0.273 7.963 8.290 -0.090 0.000 0.588 89 P HA -0.053 4.328 4.420 -0.066 0.000 0.273 89 P C -1.426 175.783 177.300 -0.151 0.000 1.250 89 P CA -0.699 62.350 63.100 -0.085 0.000 0.793 89 P CB 1.186 32.885 31.700 -0.002 0.000 1.011 90 F N -0.492 119.457 119.950 -0.001 0.000 2.421 90 F HA -0.061 4.454 4.527 -0.020 0.000 0.358 90 F C 0.025 175.818 175.800 -0.012 0.000 1.115 90 F CA -0.231 57.765 58.000 -0.007 0.000 1.160 90 F CB 0.083 39.092 39.000 0.016 0.000 1.123 90 F HN -0.100 8.336 8.300 0.226 0.000 0.508 91 S N 5.762 121.534 115.700 0.120 0.000 2.537 91 S HA -0.182 4.332 4.470 0.074 0.000 0.280 91 S C -1.160 173.520 174.600 0.134 0.000 1.335 91 S CA -0.828 57.428 58.200 0.092 0.000 1.025 91 S CB 0.299 63.509 63.200 0.016 0.000 0.836 91 S HN -0.194 8.144 8.310 0.046 0.000 0.523 92 P HA 0.093 4.528 4.420 0.025 0.000 0.271 92 P C -1.078 176.250 177.300 0.048 0.000 1.216 92 P CA -0.313 62.812 63.100 0.042 0.000 0.771 92 P CB 0.587 32.265 31.700 -0.037 0.000 0.864 93 D N 0.989 121.372 120.400 -0.028 0.000 2.660 93 D HA -0.342 4.277 4.640 -0.035 0.000 0.253 93 D C -0.535 175.675 176.300 -0.150 0.000 1.256 93 D CA 1.151 55.110 54.000 -0.068 0.000 0.914 93 D CB -0.627 40.108 40.800 -0.108 0.000 1.137 93 D HN 0.233 8.581 8.370 -0.037 0.000 0.542 94 H N 5.415 124.331 119.070 -0.257 0.000 2.820 94 H HA -0.002 4.283 4.556 -0.452 0.000 0.278 94 H C -0.358 174.529 175.328 -0.734 0.000 1.142 94 H CA -0.608 55.122 56.048 -0.530 0.000 1.346 94 H CB 0.527 29.941 29.762 -0.579 0.000 1.438 94 H HN -0.297 8.032 8.280 0.082 0.000 0.473 95 E N 5.816 125.702 120.200 -0.524 0.000 2.238 95 E HA -0.121 4.095 4.350 -0.223 0.000 0.264 95 E C -1.805 174.566 176.600 -0.383 0.000 1.136 95 E CA 0.599 56.793 56.400 -0.344 0.000 0.929 95 E CB 0.126 29.698 29.700 -0.213 0.000 1.010 95 E HN 0.292 8.365 8.360 -0.478 0.000 0.440 96 F N 4.306 124.296 119.950 0.066 0.000 2.546 96 F HA 0.209 4.784 4.527 0.080 0.000 0.320 96 F C -1.447 174.407 175.800 0.089 0.000 1.076 96 F CA -1.558 56.496 58.000 0.090 0.000 0.928 96 F CB 3.314 42.388 39.000 0.123 0.000 1.189 96 F HN -0.377 7.940 8.300 0.028 0.000 0.465 97 R N 2.922 123.606 120.500 0.307 0.000 2.534 97 R HA 0.313 4.893 4.340 0.179 -0.133 0.301 97 R C -0.416 175.996 176.300 0.187 0.000 0.961 97 R CA -1.574 54.642 56.100 0.194 0.000 0.871 97 R CB 3.277 33.650 30.300 0.121 0.000 1.170 97 R HN 0.285 8.763 8.270 0.348 0.000 0.446 98 T N 2.863 117.537 114.554 0.200 0.000 2.828 98 T HA 0.103 4.542 4.350 0.148 0.000 0.290 98 T C -0.198 174.568 174.700 0.110 0.000 1.019 98 T CA -0.472 61.731 62.100 0.171 0.000 1.031 98 T CB 1.558 70.567 68.868 0.234 0.000 1.001 98 T HN -0.120 8.248 8.240 0.212 0.000 0.531 99 S N 1.208 116.957 115.700 0.082 0.000 2.562 99 S HA 0.026 4.529 4.470 0.055 0.000 0.281 99 S C -1.131 173.504 174.600 0.057 0.000 1.333 99 S CA -1.553 56.682 58.200 0.059 0.000 1.052 99 S CB 0.181 63.407 63.200 0.042 0.000 0.884 99 S HN -0.074 8.166 8.310 0.079 0.118 0.506 100 P HA 0.212 4.658 4.420 0.043 0.000 0.271 100 P C -1.957 175.363 177.300 0.034 0.000 1.218 100 P CA -1.453 61.671 63.100 0.039 0.000 0.780 100 P CB -0.582 31.137 31.700 0.032 0.000 0.901 101 P HA 0.025 4.462 4.420 0.029 0.000 0.274 101 P C -0.866 176.447 177.300 0.021 0.000 1.260 101 P CA -0.807 62.309 63.100 0.027 0.000 0.793 101 P CB 0.763 32.479 31.700 0.027 0.000 1.048 102 S N -0.784 114.927 115.700 0.018 0.000 3.225 102 S HA -0.273 4.206 4.470 0.014 0.000 0.378 102 S C 0.035 174.643 174.600 0.013 0.000 1.190 102 S CA 1.558 59.766 58.200 0.014 0.000 1.104 102 S CB -0.287 62.920 63.200 0.012 0.000 0.795 102 S HN 0.115 8.436 8.310 0.018 0.000 0.517 103 G N 5.553 114.361 108.800 0.013 0.000 2.708 103 G HA2 0.253 4.219 3.960 0.011 0.000 0.289 103 G HA3 0.253 4.220 3.960 0.013 0.000 0.289 103 G C -2.782 172.125 174.900 0.010 0.000 1.416 103 G CA -0.715 44.392 45.100 0.012 0.000 0.829 103 G HN -0.038 8.260 8.290 0.013 0.000 0.480 104 P HA 0.223 4.647 4.420 0.008 0.000 0.275 104 P C -1.632 175.673 177.300 0.009 0.000 1.270 104 P CA -0.598 62.507 63.100 0.008 0.000 0.791 104 P CB 1.108 32.812 31.700 0.007 0.000 1.089 105 S N -0.663 115.041 115.700 0.008 0.000 2.614 105 S HA 0.155 4.630 4.470 0.009 0.000 0.275 105 S C -0.104 174.500 174.600 0.007 0.000 1.161 105 S CA -0.652 57.552 58.200 0.008 0.000 0.969 105 S CB 1.534 64.738 63.200 0.008 0.000 1.059 105 S HN -0.258 8.057 8.310 0.007 0.000 0.482 106 S N 5.217 120.922 115.700 0.007 0.000 2.558 106 S HA 0.024 4.497 4.470 0.006 0.000 0.288 106 S C 0.803 175.407 174.600 0.006 0.000 1.318 106 S CA 0.198 58.401 58.200 0.006 0.000 1.056 106 S CB 0.481 63.685 63.200 0.007 0.000 0.853 106 S HN 0.314 8.628 8.310 0.008 0.000 0.505 107 G N 0.000 108.803 108.800 0.005 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 107 G CA 0.000 45.103 45.100 0.005 0.000 0.502 107 G HN 0.000 8.293 8.290 0.005 0.000 0.925