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 1wz0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAD EKPKEGVKTE NNDHINLKVA GQDGSVVQFK IKRHTPLSKL DATA SEQUENCE MKAYCERQGL SMRQIRFRFD GQPINETDTP AQLEMEDEDT IDVFQQQTSG DATA SEQUENCE PSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.927 114.774 115.700 0.001 0.000 3.486 2 S HA -0.252 4.218 4.470 0.001 0.000 0.371 2 S C -0.529 174.072 174.600 0.001 0.000 1.001 2 S CA 0.413 58.614 58.200 0.001 0.000 1.164 2 S CB -0.199 63.002 63.200 0.001 0.000 0.911 2 S HN -0.295 8.016 8.310 0.001 0.000 0.472 3 S N 0.183 115.884 115.700 0.001 0.000 2.681 3 S HA 0.095 4.566 4.470 0.002 0.000 0.270 3 S C 0.285 174.886 174.600 0.002 0.000 1.209 3 S CA 0.573 58.774 58.200 0.002 0.000 0.988 3 S CB 0.972 64.173 63.200 0.002 0.000 1.006 3 S HN -0.333 7.966 8.310 0.001 0.012 0.558 4 G N 1.056 109.857 108.800 0.002 0.000 2.361 4 G HA2 -0.014 3.947 3.960 0.002 0.000 0.299 4 G HA3 -0.014 3.947 3.960 0.002 0.000 0.299 4 G C -2.387 172.514 174.900 0.002 0.000 1.544 4 G CA 0.141 45.243 45.100 0.002 0.000 0.860 4 G HN -0.009 8.282 8.290 0.002 0.000 0.610 5 S N -0.155 115.547 115.700 0.003 0.000 2.643 5 S HA 0.687 5.159 4.470 0.003 0.000 0.266 5 S C -1.755 172.847 174.600 0.003 0.000 1.130 5 S CA -0.752 57.450 58.200 0.003 0.000 0.817 5 S CB 2.201 65.403 63.200 0.003 0.000 1.107 5 S HN 0.545 8.857 8.310 0.003 0.000 0.471 6 S N -0.240 115.463 115.700 0.003 0.000 2.543 6 S HA 0.207 4.680 4.470 0.004 0.000 0.274 6 S C -0.786 173.817 174.600 0.004 0.000 1.149 6 S CA 0.047 58.249 58.200 0.004 0.000 0.866 6 S CB 1.357 64.559 63.200 0.004 0.000 1.111 6 S HN 0.356 8.668 8.310 0.003 0.000 0.457 7 G N 1.293 110.095 108.800 0.005 0.000 2.465 7 G HA2 0.114 4.076 3.960 0.004 0.000 0.178 7 G HA3 0.114 4.077 3.960 0.005 0.000 0.178 7 G C -0.854 174.049 174.900 0.006 0.000 1.591 7 G CA 0.451 45.554 45.100 0.005 0.000 0.689 7 G HN 0.112 8.405 8.290 0.005 0.000 0.708 8 M N -0.385 119.218 119.600 0.007 0.000 2.537 8 M HA -0.304 4.225 4.480 0.008 -0.044 0.205 8 M C -1.214 175.090 176.300 0.008 0.000 0.450 8 M CA -0.573 54.731 55.300 0.008 0.000 0.553 8 M CB -0.940 31.665 32.600 0.009 0.000 2.046 8 M HN -0.095 8.199 8.290 0.006 0.000 0.797 9 A N 0.439 123.263 122.820 0.007 0.000 2.981 9 A HA -0.039 4.285 4.320 0.006 0.000 0.280 9 A C -0.759 176.830 177.584 0.007 0.000 1.797 9 A CA 0.014 52.054 52.037 0.006 0.000 1.456 9 A CB -1.353 17.650 19.000 0.005 0.000 1.057 9 A HN 0.160 8.302 8.150 0.006 0.012 0.602 10 D N 1.076 121.481 120.400 0.009 0.000 2.452 10 D HA 0.112 4.757 4.640 0.010 0.000 0.226 10 D C -1.334 174.974 176.300 0.012 0.000 1.366 10 D CA -0.291 53.715 54.000 0.010 0.000 0.986 10 D CB 1.274 42.081 40.800 0.012 0.000 1.420 10 D HN -0.380 7.960 8.370 0.009 0.035 0.583 11 E N 2.065 122.272 120.200 0.011 0.000 2.411 11 E HA 0.016 4.374 4.350 0.012 0.000 0.204 11 E C -0.529 176.081 176.600 0.016 0.000 1.059 11 E CA -1.063 55.344 56.400 0.012 0.000 1.112 11 E CB -0.189 29.515 29.700 0.008 0.000 1.168 11 E HN -0.042 8.324 8.360 0.010 0.000 0.445 12 K N -1.554 118.857 120.400 0.019 0.000 3.239 12 K HA -0.165 4.169 4.320 0.024 0.000 0.270 12 K C -2.296 174.317 176.600 0.022 0.000 1.049 12 K CA -0.053 56.249 56.287 0.024 0.000 0.769 12 K CB -1.835 30.684 32.500 0.032 0.000 1.305 12 K HN -0.122 8.045 8.250 0.018 0.093 0.469 13 P HA -0.013 4.415 4.420 0.014 0.000 0.266 13 P C -1.036 176.273 177.300 0.016 0.000 1.419 13 P CA 0.202 63.311 63.100 0.014 0.000 1.112 13 P CB -0.844 30.863 31.700 0.011 0.000 1.438 14 K N 2.613 123.025 120.400 0.019 0.000 2.579 14 K HA 0.207 4.537 4.320 0.016 0.000 0.284 14 K C -1.425 175.188 176.600 0.022 0.000 0.990 14 K CA -0.579 55.720 56.287 0.020 0.000 0.880 14 K CB 3.408 35.922 32.500 0.023 0.000 1.488 14 K HN -0.135 8.127 8.250 0.020 0.000 0.425 15 E N -1.229 118.983 120.200 0.021 0.000 2.431 15 E HA 0.246 4.610 4.350 0.024 0.000 0.268 15 E C -0.381 176.233 176.600 0.024 0.000 0.953 15 E CA -1.016 55.396 56.400 0.021 0.000 0.810 15 E CB 1.352 31.060 29.700 0.014 0.000 1.369 15 E HN 0.085 8.456 8.360 0.019 0.000 0.440 16 G N -0.396 108.418 108.800 0.023 0.000 2.733 16 G HA2 0.269 4.244 3.960 0.025 0.000 0.288 16 G HA3 0.269 4.249 3.960 0.034 0.000 0.288 16 G C -1.998 172.913 174.900 0.017 0.000 1.373 16 G CA -0.144 44.972 45.100 0.026 0.000 0.895 16 G HN -0.135 8.167 8.290 0.020 0.000 0.479 17 V N 0.271 120.196 119.914 0.018 0.000 2.888 17 V HA 0.347 4.469 4.120 0.003 0.000 0.309 17 V C -1.113 174.987 176.094 0.009 0.000 1.114 17 V CA -0.851 61.455 62.300 0.009 0.000 0.940 17 V CB 2.328 34.157 31.823 0.009 0.000 1.021 17 V HN 0.101 8.306 8.190 0.024 0.000 0.426 18 K N 5.051 125.446 120.400 -0.009 0.000 2.409 18 K HA 0.491 4.809 4.320 -0.002 0.000 0.252 18 K C -1.158 175.420 176.600 -0.036 0.000 1.036 18 K CA -0.788 55.481 56.287 -0.029 0.000 0.871 18 K CB 2.104 34.558 32.500 -0.077 0.000 1.374 18 K HN 0.101 8.343 8.250 -0.013 0.000 0.459 19 T N 2.554 117.075 114.554 -0.056 0.000 2.918 19 T HA 0.116 4.455 4.350 -0.019 0.000 0.286 19 T C -0.653 174.006 174.700 -0.067 0.000 1.026 19 T CA -0.416 61.665 62.100 -0.031 0.000 1.031 19 T CB 1.168 70.050 68.868 0.024 0.000 1.046 19 T HN 0.019 8.206 8.240 -0.090 0.000 0.479 20 E N 2.525 122.705 120.200 -0.033 0.000 1.932 20 E HA 0.040 4.355 4.350 -0.057 0.000 0.275 20 E C -1.380 175.215 176.600 -0.009 0.000 1.159 20 E CA 0.029 56.409 56.400 -0.033 0.000 0.905 20 E CB -0.394 29.295 29.700 -0.018 0.000 1.059 20 E HN 0.303 8.653 8.360 -0.016 0.000 0.400 21 N N 2.823 121.515 118.700 -0.012 0.000 2.647 21 N HA 0.047 4.808 4.740 0.034 0.000 0.259 21 N C -1.216 174.338 175.510 0.072 0.000 1.098 21 N CA 0.400 53.476 53.050 0.044 0.000 0.984 21 N CB 2.412 40.955 38.487 0.093 0.000 1.683 21 N HN -0.328 8.016 8.380 -0.060 0.000 0.501 22 N N 1.754 120.494 118.700 0.067 0.000 2.652 22 N HA -0.015 4.766 4.740 0.069 0.000 0.259 22 N C -1.230 174.339 175.510 0.098 0.000 1.240 22 N CA 0.257 53.350 53.050 0.071 0.000 0.951 22 N CB -0.762 37.748 38.487 0.038 0.000 1.281 22 N HN 0.392 8.802 8.380 0.050 0.000 0.507 23 D N -1.339 119.175 120.400 0.190 0.000 2.643 23 D HA 0.167 4.820 4.640 0.020 0.000 0.244 23 D C -1.172 175.121 176.300 -0.010 0.000 1.257 23 D CA -0.259 53.794 54.000 0.088 0.000 0.831 23 D CB 0.551 41.372 40.800 0.036 0.000 1.043 23 D HN -0.487 7.945 8.370 0.299 0.118 0.488 24 H N -2.325 116.730 119.070 -0.025 0.000 2.946 24 H HA 0.395 4.963 4.556 -0.048 -0.040 0.365 24 H C -1.259 174.061 175.328 -0.013 0.000 1.197 24 H CA -1.074 54.960 56.048 -0.023 0.000 1.131 24 H CB 4.562 34.324 29.762 0.000 0.000 1.849 24 H HN -0.499 7.844 8.280 0.232 0.077 0.555 25 I N -4.071 116.561 120.570 0.103 0.000 2.603 25 I HA 0.385 4.743 4.170 0.064 -0.149 0.300 25 I C -2.050 174.123 176.117 0.093 0.000 1.017 25 I CA -1.767 59.574 61.300 0.068 0.000 1.098 25 I CB 2.579 40.593 38.000 0.023 0.000 1.279 25 I HN 0.219 8.485 8.210 0.093 0.000 0.437 26 N N 3.177 121.928 118.700 0.086 0.000 2.372 26 N HA 0.819 5.900 4.740 0.126 -0.266 0.291 26 N C -0.842 174.736 175.510 0.113 0.000 1.024 26 N CA -1.626 51.485 53.050 0.102 0.000 0.873 26 N CB 2.244 40.775 38.487 0.074 0.000 1.206 26 N HN 0.316 8.740 8.380 0.072 0.000 0.486 27 L N 1.097 122.415 121.223 0.159 0.000 2.341 27 L HA 0.429 5.026 4.340 0.140 -0.172 0.278 27 L C -0.497 176.496 176.870 0.205 0.000 1.005 27 L CA -1.297 53.644 54.840 0.169 0.000 0.818 27 L CB 1.682 43.839 42.059 0.165 0.000 1.259 27 L HN -0.070 8.280 8.230 0.200 0.000 0.418 28 K N 3.468 123.960 120.400 0.153 0.000 2.267 28 K HA 0.101 4.520 4.320 0.165 0.000 0.282 28 K C -0.630 176.060 176.600 0.150 0.000 1.078 28 K CA -0.223 56.150 56.287 0.143 0.000 0.903 28 K CB 0.451 33.002 32.500 0.084 0.000 1.111 28 K HN 0.729 8.936 8.250 0.126 0.119 0.475 29 V N 6.278 126.326 119.914 0.223 0.000 2.432 29 V HA -0.005 4.322 4.120 0.083 -0.157 0.275 29 V C -1.232 174.941 176.094 0.132 0.000 1.043 29 V CA -0.528 61.871 62.300 0.166 0.000 0.925 29 V CB 0.456 32.415 31.823 0.227 0.000 0.985 29 V HN 0.609 8.983 8.190 0.307 0.000 0.466 30 A N 6.447 129.283 122.820 0.026 0.000 2.317 30 A HA 0.494 4.841 4.320 0.046 0.000 0.327 30 A C -1.536 176.025 177.584 -0.037 0.000 1.178 30 A CA -1.556 50.481 52.037 -0.000 0.000 0.817 30 A CB 2.716 21.686 19.000 -0.050 0.000 1.189 30 A HN -0.252 7.883 8.150 -0.025 0.000 0.489 31 G N 1.031 109.840 108.800 0.016 0.000 3.855 31 G HA2 0.077 4.117 3.960 -0.079 0.000 0.212 31 G HA3 0.077 4.098 3.960 0.102 0.000 0.212 31 G C -0.223 174.692 174.900 0.024 0.000 1.544 31 G CA 1.184 46.293 45.100 0.014 0.000 0.913 31 G HN 0.218 8.531 8.290 0.039 0.000 0.691 32 Q N 0.795 120.622 119.800 0.044 0.000 2.584 32 Q HA -0.061 4.294 4.340 0.025 0.000 0.218 32 Q C 0.080 176.087 176.000 0.013 0.000 1.079 32 Q CA 0.383 56.202 55.803 0.026 0.000 1.008 32 Q CB 0.918 29.670 28.738 0.024 0.000 1.267 32 Q HN -0.287 8.025 8.270 0.070 0.000 0.586 33 D N 0.868 121.274 120.400 0.010 0.000 2.400 33 D HA 0.030 4.672 4.640 0.003 0.000 0.243 33 D C -0.230 176.072 176.300 0.004 0.000 1.184 33 D CA 0.898 54.901 54.000 0.006 0.000 0.853 33 D CB -0.855 39.949 40.800 0.007 0.000 0.944 33 D HN 0.183 8.559 8.370 0.011 0.000 0.501 34 G N -1.357 107.447 108.800 0.006 0.000 3.442 34 G HA2 -0.133 3.829 3.960 0.003 0.000 0.224 34 G HA3 -0.133 3.828 3.960 0.003 0.000 0.224 34 G C -1.436 173.468 174.900 0.008 0.000 0.988 34 G CA -0.131 44.972 45.100 0.005 0.000 1.133 34 G HN -0.209 7.956 8.290 0.009 0.131 0.659 35 S N 0.703 116.412 115.700 0.015 0.000 2.619 35 S HA 0.221 4.698 4.470 0.013 0.000 0.280 35 S C -1.717 172.907 174.600 0.041 0.000 1.150 35 S CA -0.081 58.131 58.200 0.020 0.000 0.978 35 S CB 1.303 64.512 63.200 0.014 0.000 1.041 35 S HN -0.421 7.900 8.310 0.017 0.000 0.485 36 V N 5.825 125.763 119.914 0.040 0.000 2.459 36 V HA 0.425 4.758 4.120 0.096 -0.156 0.295 36 V C -0.572 175.563 176.094 0.068 0.000 1.029 36 V CA -1.208 61.132 62.300 0.067 0.000 0.874 36 V CB 2.056 33.908 31.823 0.048 0.000 0.985 36 V HN 0.237 8.441 8.190 0.024 0.000 0.438 37 V N 7.935 127.936 119.914 0.145 0.000 2.370 37 V HA 0.241 4.335 4.120 -0.042 0.000 0.283 37 V C -0.932 175.186 176.094 0.040 0.000 1.023 37 V CA -0.805 61.543 62.300 0.080 0.000 0.857 37 V CB 1.081 33.055 31.823 0.251 0.000 0.985 37 V HN 0.391 8.717 8.190 0.226 0.000 0.443 38 Q N 5.288 124.976 119.800 -0.187 0.000 2.212 38 Q HA 0.538 5.137 4.340 0.100 -0.199 0.238 38 Q C -0.348 175.371 176.000 -0.468 0.000 0.955 38 Q CA -0.610 55.120 55.803 -0.122 0.000 0.906 38 Q CB 2.306 30.999 28.738 -0.074 0.000 1.215 38 Q HN 0.304 8.442 8.270 -0.219 0.000 0.478 39 F N -0.450 119.544 119.950 0.074 0.000 2.605 39 F HA 0.119 4.686 4.527 0.067 0.000 0.320 39 F C -1.647 174.186 175.800 0.054 0.000 1.159 39 F CA -0.427 57.614 58.000 0.069 0.000 0.999 39 F CB 3.839 42.887 39.000 0.081 0.000 1.258 39 F HN -0.082 8.345 8.300 0.211 0.000 0.464 40 K N 7.240 127.752 120.400 0.186 0.000 2.281 40 K HA 0.549 5.146 4.320 0.146 -0.189 0.272 40 K C -1.091 175.618 176.600 0.181 0.000 1.048 40 K CA -0.794 55.577 56.287 0.140 0.000 0.898 40 K CB 0.743 33.271 32.500 0.047 0.000 1.128 40 K HN 0.302 8.644 8.250 0.153 0.000 0.460 41 I N 1.734 122.428 120.570 0.206 0.000 3.322 41 I HA 0.663 4.990 4.170 0.263 0.000 0.313 41 I C -2.238 173.990 176.117 0.184 0.000 1.129 41 I CA -2.214 59.213 61.300 0.213 0.000 0.963 41 I CB 3.772 41.834 38.000 0.103 0.000 1.273 41 I HN 0.151 8.466 8.210 0.176 0.000 0.473 42 K N -1.242 119.190 120.400 0.054 0.000 2.087 42 K HA 0.225 4.261 4.320 -0.474 0.000 0.255 42 K C 1.407 177.896 176.600 -0.186 0.000 0.988 42 K CA -0.195 55.963 56.287 -0.215 0.000 0.915 42 K CB 0.895 33.337 32.500 -0.097 0.000 1.043 42 K HN 0.040 8.352 8.250 0.104 0.000 0.457 43 R N 1.184 121.469 120.500 -0.358 0.000 2.235 43 R HA -0.278 3.962 4.340 -0.168 0.000 0.213 43 R C -0.386 175.818 176.300 -0.160 0.000 1.059 43 R CA 2.581 58.529 56.100 -0.253 0.000 0.997 43 R CB -0.368 29.768 30.300 -0.273 0.000 0.884 43 R HN 0.768 8.710 8.270 -0.545 0.000 0.462 44 H N -7.115 111.897 119.070 -0.097 0.000 2.490 44 H HA 0.401 4.913 4.556 -0.072 0.000 0.285 44 H C -1.308 173.980 175.328 -0.067 0.000 1.127 44 H CA -2.672 53.331 56.048 -0.076 0.000 0.993 44 H CB -1.119 28.602 29.762 -0.068 0.000 1.653 44 H HN -0.299 7.654 8.280 -0.468 0.046 0.557 45 T N 4.064 118.689 114.554 0.119 0.000 2.861 45 T HA 0.331 4.704 4.350 0.039 0.000 0.287 45 T C -2.299 172.393 174.700 -0.014 0.000 1.003 45 T CA -2.601 59.532 62.100 0.055 0.000 0.977 45 T CB 1.524 70.438 68.868 0.076 0.000 0.996 45 T HN -0.614 7.580 8.240 0.052 0.078 0.448 46 P HA 0.144 4.699 4.420 -0.076 -0.180 0.271 46 P C 0.766 178.007 177.300 -0.097 0.000 1.226 46 P CA -0.574 62.486 63.100 -0.067 0.000 0.765 46 P CB 0.762 32.428 31.700 -0.058 0.000 0.835 47 L N 3.524 124.660 121.223 -0.145 0.000 2.357 47 L HA -0.456 3.765 4.340 -0.197 0.000 0.220 47 L C 1.790 178.516 176.870 -0.240 0.000 1.123 47 L CA 2.579 57.287 54.840 -0.220 0.000 0.782 47 L CB -1.422 40.459 42.059 -0.296 0.000 0.910 47 L HN -0.229 7.915 8.230 -0.143 0.000 0.442 48 S N 0.362 115.958 115.700 -0.174 0.000 2.407 48 S HA -0.528 3.841 4.470 -0.168 0.000 0.244 48 S C 1.989 176.514 174.600 -0.125 0.000 1.077 48 S CA 2.959 61.074 58.200 -0.142 0.000 1.159 48 S CB -0.598 62.553 63.200 -0.081 0.000 1.045 48 S HN -0.228 7.927 8.310 -0.143 0.069 0.438 49 K N 0.932 121.282 120.400 -0.083 0.000 2.032 49 K HA -0.304 4.004 4.320 -0.020 0.000 0.209 49 K C 2.134 178.699 176.600 -0.058 0.000 1.048 49 K CA 2.753 59.017 56.287 -0.039 0.000 0.927 49 K CB -0.379 32.119 32.500 -0.003 0.000 0.712 49 K HN -0.831 7.375 8.250 -0.074 0.000 0.441 50 L N -0.967 120.179 121.223 -0.128 0.000 1.971 50 L HA -0.384 3.904 4.340 -0.088 0.000 0.215 50 L C 1.680 178.320 176.870 -0.384 0.000 1.072 50 L CA 3.031 57.726 54.840 -0.241 0.000 0.758 50 L CB -0.502 41.363 42.059 -0.324 0.000 0.889 50 L HN -0.574 7.514 8.230 -0.128 0.064 0.433 51 M N -1.862 117.439 119.600 -0.499 0.000 2.082 51 M HA -0.640 3.456 4.480 -0.639 0.000 0.258 51 M C 2.258 178.557 176.300 -0.001 0.000 1.071 51 M CA 4.269 59.247 55.300 -0.537 0.000 1.103 51 M CB -0.474 31.568 32.600 -0.930 0.000 1.307 51 M HN 0.135 8.013 8.290 -0.511 0.105 0.409 52 K N -2.039 118.349 120.400 -0.020 0.000 2.052 52 K HA -0.432 3.950 4.320 0.103 0.000 0.215 52 K C 2.352 179.030 176.600 0.131 0.000 1.053 52 K CA 3.392 59.721 56.287 0.071 0.000 0.934 52 K CB -0.280 32.239 32.500 0.033 0.000 0.717 52 K HN -0.260 7.927 8.250 -0.106 0.000 0.450 53 A N -2.114 120.788 122.820 0.138 0.000 1.933 53 A HA -0.158 4.449 4.320 0.178 -0.179 0.218 53 A C 1.780 179.573 177.584 0.350 0.000 1.175 53 A CA 2.629 54.808 52.037 0.237 0.000 0.628 53 A CB -0.583 18.611 19.000 0.323 0.000 0.814 53 A HN -0.081 8.117 8.150 0.078 -0.001 0.444 54 Y N -1.278 119.154 120.300 0.220 0.000 2.333 54 Y HA -0.344 4.578 4.550 0.621 0.000 0.290 54 Y C 1.373 177.419 175.900 0.244 0.000 1.144 54 Y CA 3.630 61.925 58.100 0.325 0.000 1.228 54 Y CB -0.211 38.379 38.460 0.216 0.000 0.985 54 Y HN -0.162 8.152 8.280 0.266 0.125 0.542 55 C N -1.091 118.353 119.300 0.240 0.000 2.587 55 C HA -0.407 4.087 4.460 0.058 0.000 0.282 55 C C 1.279 176.294 174.990 0.041 0.000 1.277 55 C CA 4.265 63.354 59.018 0.118 0.000 1.702 55 C CB 0.170 28.011 27.740 0.168 0.000 2.113 55 C HN -0.557 7.717 8.230 0.311 0.142 0.490 56 E N 0.842 121.085 120.200 0.072 0.000 2.114 56 E HA -0.449 3.923 4.350 0.036 0.000 0.199 56 E C 1.220 177.832 176.600 0.020 0.000 1.008 56 E CA 2.724 59.152 56.400 0.047 0.000 0.810 56 E CB -0.987 28.749 29.700 0.061 0.000 0.739 56 E HN -0.456 7.968 8.360 0.106 0.000 0.456 57 R N -1.657 118.857 120.500 0.023 0.000 2.094 57 R HA -0.252 4.088 4.340 -0.000 0.000 0.239 57 R C 1.967 178.232 176.300 -0.059 0.000 1.137 57 R CA 2.536 58.628 56.100 -0.013 0.000 0.943 57 R CB 0.149 30.446 30.300 -0.005 0.000 0.850 57 R HN -0.409 7.890 8.270 0.065 0.010 0.433 58 Q N -5.012 114.722 119.800 -0.110 0.000 2.319 58 Q HA 0.092 4.381 4.340 -0.084 0.000 0.202 58 Q C 0.380 176.347 176.000 -0.055 0.000 0.896 58 Q CA -1.030 54.708 55.803 -0.107 0.000 0.942 58 Q CB 0.626 29.252 28.738 -0.186 0.000 1.083 58 Q HN -0.518 7.590 8.270 -0.145 0.075 0.510 59 G N -0.177 108.605 108.800 -0.031 0.000 2.249 59 G HA2 -0.383 3.580 3.960 0.005 0.000 0.273 59 G HA3 -0.383 3.573 3.960 -0.007 0.000 0.273 59 G C -0.757 174.144 174.900 0.001 0.000 1.036 59 G CA 0.945 46.041 45.100 -0.006 0.000 0.824 59 G HN 0.074 8.069 8.290 -0.030 0.277 0.504 60 L N -3.824 117.400 121.223 0.002 0.000 2.492 60 L HA 0.240 4.590 4.340 0.017 0.000 0.263 60 L C -1.240 175.660 176.870 0.049 0.000 1.062 60 L CA -1.875 52.977 54.840 0.020 0.000 0.817 60 L CB 1.336 43.404 42.059 0.016 0.000 1.441 60 L HN -0.512 7.598 8.230 -0.012 0.113 0.493 61 S N -1.829 113.906 115.700 0.058 0.000 2.482 61 S HA 0.160 4.675 4.470 0.075 0.000 0.303 61 S C 0.658 175.319 174.600 0.101 0.000 1.091 61 S CA -1.824 56.419 58.200 0.071 0.000 1.057 61 S CB 1.556 64.786 63.200 0.050 0.000 1.031 61 S HN -0.089 8.251 8.310 0.050 0.000 0.485 62 M N 7.661 127.338 119.600 0.130 0.000 2.108 62 M HA -0.396 4.244 4.480 0.267 0.000 0.257 62 M C 1.033 177.411 176.300 0.131 0.000 1.071 62 M CA 3.982 59.391 55.300 0.181 0.000 1.093 62 M CB 0.187 32.887 32.600 0.167 0.000 1.345 62 M HN 0.717 9.076 8.290 0.114 0.000 0.403 63 R N -3.144 117.407 120.500 0.085 0.000 2.070 63 R HA -0.299 4.076 4.340 0.059 0.000 0.232 63 R C 2.206 178.529 176.300 0.039 0.000 1.138 63 R CA 2.383 58.517 56.100 0.056 0.000 0.936 63 R CB -0.833 29.491 30.300 0.039 0.000 0.839 63 R HN -0.680 7.628 8.270 0.078 0.008 0.429 64 Q N -0.993 118.829 119.800 0.038 0.000 2.133 64 Q HA -0.207 4.142 4.340 0.015 0.000 0.208 64 Q C 0.386 176.399 176.000 0.022 0.000 0.991 64 Q CA 2.203 58.022 55.803 0.026 0.000 0.867 64 Q CB 0.128 28.885 28.738 0.031 0.000 0.911 64 Q HN -0.064 8.232 8.270 0.044 0.000 0.417 65 I N -9.549 111.041 120.570 0.032 0.000 3.062 65 I HA 0.277 4.461 4.170 0.023 0.000 0.318 65 I C -1.685 174.407 176.117 -0.042 0.000 1.026 65 I CA -1.594 59.706 61.300 0.001 0.000 1.096 65 I CB 2.433 40.429 38.000 -0.007 0.000 1.348 65 I HN -0.406 7.829 8.210 0.053 0.007 0.543 66 R N -2.418 118.017 120.500 -0.108 0.000 2.668 66 R HA 0.384 4.737 4.340 0.021 0.000 0.272 66 R C -1.649 174.536 176.300 -0.192 0.000 1.019 66 R CA -1.920 54.147 56.100 -0.056 0.000 0.894 66 R CB 4.345 34.647 30.300 0.004 0.000 1.228 66 R HN 0.077 8.295 8.270 -0.086 0.000 0.460 67 F N -0.377 119.610 119.950 0.062 0.000 2.483 67 F HA 1.012 5.684 4.527 -0.023 -0.159 0.329 67 F C 0.463 176.305 175.800 0.071 0.000 1.064 67 F CA -1.306 56.700 58.000 0.011 0.000 0.986 67 F CB 3.284 42.243 39.000 -0.068 0.000 1.218 67 F HN 0.409 8.895 8.300 0.311 0.000 0.484 68 R N -2.684 117.971 120.500 0.258 0.000 2.690 68 R HA 0.555 5.171 4.340 0.213 -0.148 0.269 68 R C -2.519 173.922 176.300 0.235 0.000 1.037 68 R CA -0.568 55.660 56.100 0.213 0.000 0.877 68 R CB 5.005 35.419 30.300 0.189 0.000 1.255 68 R HN 0.452 8.871 8.270 0.249 0.000 0.467 69 F N 2.747 122.723 119.950 0.044 0.000 2.671 69 F HA 0.228 4.765 4.527 0.016 0.000 0.332 69 F C -1.192 174.619 175.800 0.018 0.000 1.189 69 F CA -0.448 57.565 58.000 0.022 0.000 0.988 69 F CB 2.277 41.284 39.000 0.011 0.000 1.258 69 F HN 0.293 8.741 8.300 0.247 0.000 0.471 70 D N 7.350 127.444 120.400 -0.510 0.000 2.981 70 D HA -0.270 4.138 4.640 -0.387 0.000 0.223 70 D C -0.227 175.992 176.300 -0.136 0.000 1.151 70 D CA 0.756 54.520 54.000 -0.395 0.000 0.827 70 D CB -0.413 40.110 40.800 -0.462 0.000 1.101 70 D HN 0.884 8.956 8.370 -0.496 0.000 0.426 71 G N -3.804 104.959 108.800 -0.061 0.000 2.171 71 G HA2 -0.361 3.619 3.960 0.033 0.000 0.238 71 G HA3 -0.361 3.594 3.960 -0.008 0.000 0.238 71 G C -1.222 173.703 174.900 0.041 0.000 1.039 71 G CA -0.107 44.997 45.100 0.006 0.000 0.759 71 G HN 0.281 8.499 8.290 -0.068 0.031 0.501 72 Q N -1.988 117.856 119.800 0.073 0.000 2.379 72 Q HA 0.255 4.638 4.340 0.071 0.000 0.278 72 Q C -2.518 173.553 176.000 0.118 0.000 1.068 72 Q CA -3.221 52.636 55.803 0.091 0.000 0.816 72 Q CB 2.135 30.933 28.738 0.101 0.000 1.387 72 Q HN -0.283 8.036 8.270 0.082 0.000 0.413 73 P HA 0.083 4.572 4.420 0.114 0.000 0.270 73 P C -1.042 176.312 177.300 0.089 0.000 1.242 73 P CA -0.199 62.957 63.100 0.093 0.000 0.768 73 P CB -0.244 31.493 31.700 0.062 0.000 0.820 74 I N 0.525 121.158 120.570 0.105 0.000 2.498 74 I HA 0.242 4.437 4.170 0.041 0.000 0.301 74 I C -1.426 174.709 176.117 0.029 0.000 0.984 74 I CA -1.369 59.966 61.300 0.059 0.000 1.204 74 I CB 1.874 39.905 38.000 0.051 0.000 1.362 74 I HN -0.573 7.721 8.210 0.140 0.000 0.471 75 N N 3.750 122.442 118.700 -0.013 0.000 2.372 75 N HA 0.242 4.978 4.740 -0.008 0.000 0.291 75 N C 0.523 175.988 175.510 -0.075 0.000 1.024 75 N CA -1.213 51.821 53.050 -0.027 0.000 0.873 75 N CB 2.270 40.748 38.487 -0.015 0.000 1.206 75 N HN -0.084 8.283 8.380 -0.022 0.000 0.486 76 E N 3.425 123.567 120.200 -0.096 0.000 2.169 76 E HA -0.526 3.703 4.350 -0.202 0.000 0.202 76 E C 1.383 177.924 176.600 -0.098 0.000 1.016 76 E CA 3.147 59.466 56.400 -0.134 0.000 0.817 76 E CB -0.906 28.726 29.700 -0.114 0.000 0.736 76 E HN 0.696 9.014 8.360 -0.071 0.000 0.462 77 T N -5.440 109.074 114.554 -0.066 0.000 2.746 77 T HA -0.320 4.000 4.350 -0.050 0.000 0.267 77 T C 1.069 175.734 174.700 -0.059 0.000 1.039 77 T CA 2.250 64.318 62.100 -0.052 0.000 1.142 77 T CB -0.450 68.397 68.868 -0.035 0.000 0.866 77 T HN -0.256 7.926 8.240 -0.055 0.025 0.444 78 D N 3.271 123.632 120.400 -0.065 0.000 2.390 78 D HA -0.066 4.539 4.640 -0.058 0.000 0.236 78 D C -0.785 175.458 176.300 -0.094 0.000 1.189 78 D CA 2.242 56.199 54.000 -0.072 0.000 0.887 78 D CB 0.893 41.649 40.800 -0.073 0.000 1.198 78 D HN -0.111 8.125 8.370 -0.061 0.098 0.444 79 T N -3.797 110.700 114.554 -0.095 0.000 2.940 79 T HA 0.448 4.735 4.350 -0.104 0.000 0.288 79 T C -0.888 173.721 174.700 -0.152 0.000 1.033 79 T CA -3.257 58.782 62.100 -0.103 0.000 1.033 79 T CB 0.859 69.690 68.868 -0.062 0.000 1.079 79 T HN -0.159 8.030 8.240 -0.084 0.000 0.496 80 P HA -0.034 4.188 4.420 -0.331 0.000 0.230 80 P C -0.314 176.871 177.300 -0.192 0.000 1.158 80 P CA 1.616 64.582 63.100 -0.224 0.000 0.769 80 P CB -0.028 31.571 31.700 -0.169 0.000 0.807 81 A N -2.532 120.208 122.820 -0.132 0.000 2.030 81 A HA -0.139 4.120 4.320 -0.102 0.000 0.215 81 A C 1.818 179.351 177.584 -0.085 0.000 1.164 81 A CA 1.875 53.852 52.037 -0.100 0.000 0.697 81 A CB -0.691 18.263 19.000 -0.076 0.000 0.827 81 A HN -0.164 7.859 8.150 -0.114 0.059 0.457 82 Q N -0.480 119.264 119.800 -0.092 0.000 2.123 82 Q HA -0.186 4.126 4.340 -0.047 0.000 0.199 82 Q C 1.433 177.389 176.000 -0.073 0.000 0.966 82 Q CA 2.031 57.793 55.803 -0.069 0.000 0.845 82 Q CB 0.010 28.710 28.738 -0.063 0.000 0.907 82 Q HN -0.590 7.514 8.270 -0.105 0.104 0.439 83 L N -4.100 117.038 121.223 -0.143 0.000 2.591 83 L HA 0.068 4.391 4.340 -0.027 0.000 0.228 83 L C -1.174 175.654 176.870 -0.069 0.000 1.133 83 L CA -0.269 54.486 54.840 -0.142 0.000 0.880 83 L CB -0.014 41.788 42.059 -0.427 0.000 1.033 83 L HN -0.706 7.406 8.230 -0.197 0.000 0.450 84 E N -5.180 114.977 120.200 -0.071 0.000 2.513 84 E HA -0.454 3.879 4.350 -0.027 0.000 0.257 84 E C -0.964 175.645 176.600 0.015 0.000 1.098 84 E CA 0.467 56.862 56.400 -0.009 0.000 0.752 84 E CB -2.276 27.454 29.700 0.050 0.000 1.324 84 E HN -0.673 7.420 8.360 -0.094 0.210 0.403 85 M N -1.049 118.483 119.600 -0.114 0.000 2.513 85 M HA -0.290 4.256 4.480 0.110 0.000 0.341 85 M C 0.218 176.533 176.300 0.024 0.000 1.689 85 M CA 1.364 56.621 55.300 -0.072 0.000 1.202 85 M CB -0.738 31.709 32.600 -0.256 0.000 1.996 85 M HN -0.141 8.017 8.290 -0.204 0.010 0.458 86 E N 5.048 125.309 120.200 0.102 0.000 2.405 86 E HA 0.027 4.398 4.350 0.035 0.000 0.253 86 E C -1.010 175.626 176.600 0.060 0.000 1.257 86 E CA -0.003 56.436 56.400 0.065 0.000 0.960 86 E CB 0.767 30.510 29.700 0.071 0.000 1.077 86 E HN 0.133 8.605 8.360 0.187 0.000 0.512 87 D N -0.458 119.968 120.400 0.044 0.000 2.341 87 D HA -0.191 4.477 4.640 0.046 0.000 0.245 87 D C -0.232 176.099 176.300 0.052 0.000 1.106 87 D CA 1.776 55.802 54.000 0.044 0.000 0.905 87 D CB 0.292 41.111 40.800 0.031 0.000 1.202 87 D HN 0.043 8.435 8.370 0.035 0.000 0.426 88 E N -2.561 117.673 120.200 0.057 0.000 2.416 88 E HA -0.448 4.001 4.350 0.057 -0.065 0.249 88 E C -1.824 174.816 176.600 0.065 0.000 1.124 88 E CA 1.283 57.715 56.400 0.055 0.000 0.732 88 E CB -2.363 27.360 29.700 0.038 0.000 1.286 88 E HN 0.290 8.685 8.360 0.059 0.000 0.394 89 D N -2.253 118.203 120.400 0.093 0.000 2.478 89 D HA 0.056 4.748 4.640 0.088 0.000 0.269 89 D C -1.356 175.010 176.300 0.110 0.000 1.232 89 D CA 0.262 54.332 54.000 0.118 0.000 1.059 89 D CB 2.396 43.324 40.800 0.214 0.000 1.104 89 D HN -0.702 7.727 8.370 0.098 0.000 0.566 90 T N 0.216 114.834 114.554 0.105 0.000 2.921 90 T HA 0.486 5.133 4.350 0.097 -0.239 0.297 90 T C -0.917 173.840 174.700 0.095 0.000 1.013 90 T CA -0.289 61.858 62.100 0.078 0.000 0.990 90 T CB 2.670 71.549 68.868 0.018 0.000 1.023 90 T HN 0.189 8.492 8.240 0.106 0.000 0.447 91 I N 4.001 124.635 120.570 0.107 0.000 2.664 91 I HA 0.140 4.426 4.170 0.193 0.000 0.308 91 I C -1.389 174.733 176.117 0.008 0.000 0.984 91 I CA -1.069 60.299 61.300 0.114 0.000 1.213 91 I CB 2.331 40.401 38.000 0.116 0.000 1.379 91 I HN 0.657 8.796 8.210 0.107 0.136 0.501 92 D N 4.200 124.599 120.400 -0.002 0.000 2.344 92 D HA 0.292 4.817 4.640 -0.192 0.000 0.239 92 D C -1.709 174.474 176.300 -0.195 0.000 1.064 92 D CA 0.200 54.124 54.000 -0.127 0.000 0.829 92 D CB 1.798 42.547 40.800 -0.085 0.000 1.129 92 D HN 0.402 8.823 8.370 0.084 0.000 0.506 93 V N 1.116 120.796 119.914 -0.390 0.000 3.087 93 V HA 0.796 5.016 4.120 -0.236 -0.241 0.306 93 V C -1.389 174.416 176.094 -0.483 0.000 1.187 93 V CA -1.844 60.217 62.300 -0.399 0.000 0.999 93 V CB 4.390 35.873 31.823 -0.565 0.000 1.049 93 V HN -0.303 7.640 8.190 -0.413 0.000 0.431 94 F N 2.197 122.070 119.950 -0.130 0.000 2.403 94 F HA 0.306 4.817 4.527 -0.028 0.000 0.355 94 F C -1.011 174.776 175.800 -0.021 0.000 1.119 94 F CA -1.320 56.648 58.000 -0.053 0.000 1.007 94 F CB 1.098 40.068 39.000 -0.050 0.000 1.194 94 F HN -0.213 8.228 8.300 0.235 0.000 0.443 95 Q N 4.654 124.535 119.800 0.134 0.000 2.406 95 Q HA 0.023 4.431 4.340 0.113 0.000 0.242 95 Q C -0.801 175.250 176.000 0.084 0.000 1.036 95 Q CA -0.724 55.143 55.803 0.107 0.000 0.904 95 Q CB 0.489 29.279 28.738 0.086 0.000 1.244 95 Q HN 0.368 8.689 8.270 0.084 0.000 0.478 96 Q N 3.801 123.646 119.800 0.075 0.000 2.259 96 Q HA 0.089 4.464 4.340 0.059 0.000 0.246 96 Q C 0.083 176.103 176.000 0.033 0.000 0.920 96 Q CA -0.445 55.390 55.803 0.053 0.000 0.895 96 Q CB 1.537 30.300 28.738 0.042 0.000 1.220 96 Q HN 0.226 8.542 8.270 0.076 0.000 0.439 97 Q N 2.532 122.348 119.800 0.026 0.000 2.423 97 Q HA 0.026 4.375 4.340 0.015 0.000 0.235 97 Q C -0.268 175.740 176.000 0.013 0.000 1.100 97 Q CA 0.208 56.022 55.803 0.017 0.000 0.908 97 Q CB -0.310 28.437 28.738 0.015 0.000 1.312 97 Q HN 0.262 8.549 8.270 0.029 0.000 0.497 98 T N 0.470 115.031 114.554 0.011 0.000 3.141 98 T HA 0.224 4.580 4.350 0.009 0.000 0.377 98 T C -0.061 174.643 174.700 0.007 0.000 1.258 98 T CA -0.936 61.169 62.100 0.009 0.000 1.263 98 T CB 0.545 69.419 68.868 0.011 0.000 1.066 98 T HN -0.085 8.162 8.240 0.011 0.000 0.546 99 S N 4.399 120.103 115.700 0.005 0.000 2.573 99 S HA 0.001 4.472 4.470 0.003 0.000 0.277 99 S C 0.448 175.050 174.600 0.004 0.000 1.346 99 S CA -0.112 58.090 58.200 0.004 0.000 1.034 99 S CB 0.527 63.728 63.200 0.003 0.000 0.879 99 S HN 0.090 8.404 8.310 0.006 0.000 0.528 100 G N 0.834 109.636 108.800 0.003 0.000 2.448 100 G HA2 0.355 4.318 3.960 0.005 0.000 0.324 100 G HA3 0.355 4.317 3.960 0.004 0.000 0.324 100 G C -1.404 173.498 174.900 0.003 0.000 1.203 100 G CA -1.605 43.498 45.100 0.004 0.000 0.954 100 G HN 0.449 8.740 8.290 0.003 0.000 0.480 101 P HA -0.013 4.409 4.420 0.003 0.000 0.216 101 P C -0.089 177.213 177.300 0.003 0.000 1.153 101 P CA 0.154 63.256 63.100 0.003 0.000 0.844 101 P CB 0.753 32.455 31.700 0.003 0.000 0.787 102 S N -0.170 115.532 115.700 0.004 0.000 2.610 102 S HA 0.025 4.497 4.470 0.003 0.000 0.273 102 S C -0.581 174.021 174.600 0.003 0.000 1.274 102 S CA -0.068 58.134 58.200 0.004 0.000 1.023 102 S CB 0.753 63.955 63.200 0.004 0.000 0.962 102 S HN -0.372 7.940 8.310 0.004 0.000 0.523 103 S N 3.086 118.788 115.700 0.003 0.000 2.568 103 S HA 0.264 4.735 4.470 0.002 0.000 0.302 103 S C 0.203 174.804 174.600 0.003 0.000 1.082 103 S CA -0.828 57.373 58.200 0.002 0.000 1.009 103 S CB 2.438 65.639 63.200 0.001 0.000 1.069 103 S HN -0.097 8.215 8.310 0.003 0.000 0.500 104 G N 0.000 108.801 108.800 0.002 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 104 G CA 0.000 45.102 45.100 0.003 0.000 0.502 104 G HN 0.000 8.291 8.290 0.002 0.000 0.925