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 2cqw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIPG PGFTAGAQGS cSLRcGAQDG LcScHPTcSG LGTccEDFLD DATA SEQUENCE YcLEILPSSG SMMGGKDFVV QHLKWTDPSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.285 115.414 115.700 -0.002 0.000 2.578 2 S HA 0.623 5.092 4.470 -0.002 0.000 0.272 2 S C -0.312 174.286 174.600 -0.002 0.000 1.145 2 S CA -0.463 57.736 58.200 -0.002 0.000 0.835 2 S CB 2.365 65.564 63.200 -0.002 0.000 1.104 2 S HN 0.080 8.389 8.310 -0.002 0.000 0.458 3 S N 0.979 116.678 115.700 -0.002 0.000 3.472 3 S HA 0.110 4.579 4.470 -0.002 0.000 0.247 3 S C 0.297 174.895 174.600 -0.003 0.000 1.084 3 S CA 0.371 58.570 58.200 -0.002 0.000 0.795 3 S CB 0.665 63.864 63.200 -0.002 0.000 0.892 3 S HN 0.451 8.760 8.310 -0.002 0.000 0.513 4 G N 1.929 110.727 108.800 -0.003 0.000 2.740 4 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.250 4 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.250 4 G C -0.877 174.021 174.900 -0.003 0.000 1.358 4 G CA -0.307 44.792 45.100 -0.003 0.000 0.897 4 G HN -0.263 8.026 8.290 -0.003 0.000 0.567 5 S N -0.103 115.595 115.700 -0.004 0.000 3.624 5 S HA 0.049 4.517 4.470 -0.004 0.000 0.244 5 S C -0.301 174.297 174.600 -0.004 0.000 1.115 5 S CA -0.007 58.191 58.200 -0.004 0.000 0.820 5 S CB 1.004 64.201 63.200 -0.005 0.000 0.964 5 S HN 0.142 8.449 8.310 -0.004 0.000 0.508 6 S N -0.501 115.196 115.700 -0.005 0.000 3.349 6 S HA -0.102 4.365 4.470 -0.005 0.000 0.854 6 S C -1.589 173.008 174.600 -0.006 0.000 1.140 6 S CA 0.079 58.276 58.200 -0.005 0.000 1.044 6 S CB 0.271 63.469 63.200 -0.004 0.000 0.716 6 S HN -0.478 7.829 8.310 -0.005 0.000 0.271 7 G N 2.207 111.003 108.800 -0.007 0.000 2.476 7 G HA2 0.454 4.409 3.960 -0.008 0.000 0.309 7 G HA3 0.454 4.409 3.960 -0.010 0.000 0.309 7 G C -2.055 172.839 174.900 -0.011 0.000 1.575 7 G CA -0.407 44.688 45.100 -0.009 0.000 0.913 7 G HN 0.457 8.743 8.290 -0.007 0.000 0.623 8 I N -0.395 120.168 120.570 -0.012 0.000 2.649 8 I HA 0.245 4.406 4.170 -0.016 0.000 0.275 8 I C -2.365 173.740 176.117 -0.021 0.000 1.153 8 I CA -2.401 58.890 61.300 -0.015 0.000 1.069 8 I CB 1.292 39.286 38.000 -0.011 0.000 1.227 8 I HN -0.181 8.022 8.210 -0.012 0.000 0.505 9 P HA 0.159 4.558 4.420 -0.035 0.000 0.276 9 P C -0.481 176.787 177.300 -0.054 0.000 1.243 9 P CA -0.076 63.002 63.100 -0.037 0.000 0.768 9 P CB 0.424 32.103 31.700 -0.035 0.000 0.856 10 G N 3.589 112.346 108.800 -0.071 0.000 2.477 10 G HA2 0.181 4.082 3.960 -0.100 0.000 0.304 10 G HA3 0.181 4.068 3.960 -0.122 0.000 0.304 10 G C -1.942 172.856 174.900 -0.170 0.000 1.175 10 G CA -0.642 44.389 45.100 -0.115 0.000 0.907 10 G HN 0.258 8.511 8.290 -0.063 0.000 0.509 11 P HA 0.100 4.408 4.420 -0.186 0.000 0.277 11 P C -0.477 176.583 177.300 -0.400 0.000 1.276 11 P CA -0.698 62.240 63.100 -0.269 0.000 0.788 11 P CB 1.183 32.736 31.700 -0.246 0.000 1.114 12 G N -2.031 106.592 108.800 -0.296 0.000 2.335 12 G HA2 0.169 3.966 3.960 -0.271 0.000 0.316 12 G HA3 0.169 4.052 3.960 -0.128 0.000 0.316 12 G C -0.830 173.942 174.900 -0.214 0.000 1.129 12 G CA -0.374 44.579 45.100 -0.245 0.000 0.899 12 G HN 0.078 8.246 8.290 -0.204 0.000 0.448 13 F N 2.753 122.701 119.950 -0.004 0.000 2.123 13 F HA -0.058 4.466 4.527 -0.004 0.000 0.289 13 F C 0.334 176.132 175.800 -0.003 0.000 1.099 13 F CA 0.443 58.440 58.000 -0.004 0.000 1.234 13 F CB 0.413 39.410 39.000 -0.005 0.000 1.034 13 F HN 0.197 8.442 8.300 -0.091 0.000 0.479 14 T N 0.224 114.899 114.554 0.202 0.000 2.260 14 T HA -0.161 4.242 4.350 0.089 0.000 0.543 14 T C -0.608 174.147 174.700 0.091 0.000 0.855 14 T CA 0.135 62.300 62.100 0.107 0.000 2.888 14 T CB 0.325 69.232 68.868 0.065 0.000 1.762 14 T HN -0.511 7.865 8.240 0.226 0.000 0.477 15 A N 4.355 127.217 122.820 0.070 0.000 1.884 15 A HA -0.028 4.314 4.320 0.036 0.000 0.212 15 A C 0.904 178.505 177.584 0.027 0.000 1.265 15 A CA 1.062 53.121 52.037 0.037 0.000 0.626 15 A CB 0.433 19.441 19.000 0.013 0.000 0.943 15 A HN 0.308 8.501 8.150 0.071 0.000 0.466 16 G N -1.885 106.930 108.800 0.025 0.000 2.352 16 G HA2 -0.204 3.769 3.960 0.022 0.000 0.324 16 G HA3 -0.204 3.768 3.960 0.019 0.000 0.324 16 G C -1.628 173.282 174.900 0.016 0.000 1.249 16 G CA -0.907 44.205 45.100 0.020 0.000 1.053 16 G HN -0.368 7.938 8.290 0.028 0.000 0.492 17 A N 0.436 123.266 122.820 0.016 0.000 2.540 17 A HA 0.017 4.347 4.320 0.017 0.000 0.264 17 A C -0.518 177.075 177.584 0.015 0.000 1.080 17 A CA 1.192 53.239 52.037 0.017 0.000 0.776 17 A CB -0.045 18.965 19.000 0.018 0.000 1.011 17 A HN -0.080 8.079 8.150 0.016 0.000 0.514 18 Q N 0.622 120.431 119.800 0.015 0.000 2.685 18 Q HA 0.007 4.355 4.340 0.014 0.000 0.301 18 Q C -0.752 175.258 176.000 0.016 0.000 0.924 18 Q CA -0.374 55.436 55.803 0.012 0.000 0.755 18 Q CB 2.520 31.259 28.738 0.002 0.000 1.470 18 Q HN -0.322 7.958 8.270 0.016 0.000 0.434 19 G N 0.770 109.579 108.800 0.015 0.000 3.002 19 G HA2 -0.230 3.737 3.960 0.011 0.000 0.224 19 G HA3 -0.230 3.742 3.960 0.020 0.000 0.224 19 G C -1.807 173.122 174.900 0.048 0.000 1.013 19 G CA -0.023 45.090 45.100 0.021 0.000 1.200 19 G HN 0.340 8.635 8.290 0.009 0.000 0.589 20 S N -1.330 114.396 115.700 0.045 0.000 2.568 20 S HA 0.417 4.955 4.470 0.113 0.000 0.293 20 S C -1.202 173.430 174.600 0.053 0.000 1.089 20 S CA -1.708 56.533 58.200 0.067 0.000 0.945 20 S CB 3.223 66.448 63.200 0.042 0.000 1.077 20 S HN -0.641 7.683 8.310 0.024 0.000 0.485 21 c N 1.008 119.660 118.600 0.087 0.000 2.975 21 c HA 0.590 5.179 4.570 0.032 0.000 0.234 21 c C 0.805 174.754 174.090 -0.236 0.000 1.666 21 c CA -0.609 55.755 56.329 0.058 0.000 1.534 21 c CB -1.903 40.772 42.510 0.275 0.000 2.642 21 c HN 0.691 9.024 8.230 0.172 0.000 0.516 22 S N 1.090 116.504 115.700 -0.477 0.000 2.371 22 S HA -0.145 2.938 4.470 -2.310 0.000 0.221 22 S C 0.703 174.994 174.600 -0.515 0.000 1.036 22 S CA 1.899 59.486 58.200 -1.022 0.000 0.965 22 S CB 0.514 63.293 63.200 -0.701 0.000 0.845 22 S HN 0.044 8.190 8.310 -0.272 0.000 0.475 23 L N -3.313 117.754 121.223 -0.260 0.000 3.202 23 L HA 0.324 4.579 4.340 -0.142 0.000 0.278 23 L C -0.778 176.046 176.870 -0.077 0.000 1.268 23 L CA 0.143 54.898 54.840 -0.142 0.000 1.034 23 L CB -0.329 41.667 42.059 -0.105 0.000 1.407 23 L HN -0.498 7.604 8.230 -0.213 0.000 0.581 24 R N 0.525 120.988 120.500 -0.063 0.000 1.792 24 R HA 0.058 4.399 4.340 0.002 0.000 0.139 24 R C -0.381 175.947 176.300 0.046 0.000 2.091 24 R CA -0.080 56.023 56.100 0.006 0.000 1.697 24 R CB 0.648 30.967 30.300 0.032 0.000 1.340 24 R HN -0.474 7.673 8.270 -0.102 0.062 0.481 25 c N -2.462 116.202 118.600 0.107 0.000 4.350 25 c HA -0.117 4.604 4.570 0.251 0.000 0.302 25 c C -0.708 173.474 174.090 0.153 0.000 1.390 25 c CA 0.777 57.192 56.329 0.144 0.000 2.016 25 c CB -2.568 39.971 42.510 0.048 0.000 1.271 25 c HN 0.304 8.617 8.230 0.138 0.000 0.760 26 G N -5.892 103.025 108.800 0.195 0.000 4.003 26 G HA2 -0.100 4.073 3.960 0.290 0.000 0.234 26 G HA3 -0.100 3.958 3.960 0.164 0.000 0.234 26 G C -2.512 172.539 174.900 0.252 0.000 3.841 26 G CA 0.378 45.620 45.100 0.237 0.000 0.584 26 G HN -0.282 8.125 8.290 0.195 0.001 0.240 27 A N -1.124 121.828 122.820 0.220 0.000 2.609 27 A HA 0.171 4.488 4.320 -0.006 0.000 0.291 27 A C -2.655 174.917 177.584 -0.020 0.000 1.096 27 A CA -0.856 51.212 52.037 0.051 0.000 0.684 27 A CB 2.472 21.487 19.000 0.025 0.000 1.282 27 A HN -0.662 7.480 8.150 0.244 0.155 0.412 28 Q N -1.284 118.450 119.800 -0.109 0.000 2.321 28 Q HA 0.544 4.827 4.340 -0.095 0.000 0.270 28 Q C -1.287 174.661 176.000 -0.087 0.000 1.032 28 Q CA -1.143 54.588 55.803 -0.119 0.000 0.784 28 Q CB 2.979 31.604 28.738 -0.188 0.000 1.264 28 Q HN 0.231 8.430 8.270 -0.118 0.000 0.448 29 D N 3.655 124.012 120.400 -0.073 0.000 2.585 29 D HA 0.212 4.816 4.640 -0.061 0.000 0.254 29 D C 0.160 176.429 176.300 -0.053 0.000 1.067 29 D CA -1.665 52.300 54.000 -0.058 0.000 1.090 29 D CB 2.940 43.713 40.800 -0.045 0.000 1.408 29 D HN -0.338 7.984 8.370 -0.079 0.000 0.554 30 G N -0.621 108.155 108.800 -0.040 0.000 2.417 30 G HA2 -0.090 3.851 3.960 -0.031 0.000 0.212 30 G HA3 -0.090 3.858 3.960 -0.020 0.000 0.212 30 G C 0.571 175.457 174.900 -0.024 0.000 1.187 30 G CA 0.989 46.072 45.100 -0.028 0.000 0.804 30 G HN 0.173 8.440 8.290 -0.039 0.000 0.534 31 L N -0.954 120.257 121.223 -0.019 0.000 2.017 31 L HA -0.186 4.150 4.340 -0.007 0.000 0.208 31 L C -0.447 176.411 176.870 -0.021 0.000 1.073 31 L CA 1.536 56.369 54.840 -0.012 0.000 0.745 31 L CB 0.111 42.168 42.059 -0.003 0.000 0.894 31 L HN -0.327 7.891 8.230 -0.019 0.000 0.432 32 c N -9.871 108.709 118.600 -0.032 0.000 3.236 32 c HA 0.383 5.024 4.570 -0.062 -0.108 0.376 32 c C -2.360 171.676 174.090 -0.090 0.000 2.349 32 c CA -2.888 53.407 56.329 -0.056 0.000 1.235 32 c CB 2.632 45.124 42.510 -0.029 0.000 2.754 32 c HN -0.868 7.343 8.230 -0.032 0.000 0.443 33 S N -2.046 113.558 115.700 -0.160 0.000 2.543 33 S HA 0.255 4.723 4.470 -0.107 -0.063 0.273 33 S C -1.354 173.047 174.600 -0.333 0.000 1.152 33 S CA -0.313 57.773 58.200 -0.190 0.000 0.910 33 S CB 1.874 64.962 63.200 -0.187 0.000 1.105 33 S HN -0.096 8.091 8.310 -0.205 0.000 0.465 34 c N 5.960 124.505 118.600 -0.091 0.000 2.589 34 c HA 0.280 4.964 4.570 0.189 0.000 0.307 34 c C -0.889 173.364 174.090 0.272 0.000 1.328 34 c CA -1.398 55.016 56.329 0.143 0.000 1.742 34 c CB -1.609 41.042 42.510 0.236 0.000 2.037 34 c HN 0.781 8.885 8.230 -0.016 0.117 0.592 35 H N 1.950 120.957 119.070 -0.104 0.000 2.502 35 H HA 0.261 4.880 4.556 0.106 0.000 0.338 35 H C -1.059 174.293 175.328 0.039 0.000 1.155 35 H CA -1.710 54.343 56.048 0.007 0.000 1.237 35 H CB 2.705 32.446 29.762 -0.036 0.000 1.534 35 H HN -0.805 7.328 8.280 -0.097 0.088 0.523 36 P HA 0.057 4.632 4.420 0.258 0.000 0.237 36 P C 0.359 177.682 177.300 0.037 0.000 1.178 36 P CA 1.204 64.344 63.100 0.067 0.000 0.766 36 P CB 0.374 32.054 31.700 -0.035 0.000 0.876 37 T N -3.370 111.210 114.554 0.044 0.000 3.081 37 T HA 0.098 4.476 4.350 0.046 0.000 0.255 37 T C 1.200 175.914 174.700 0.023 0.000 1.113 37 T CA 1.531 63.672 62.100 0.068 0.000 1.082 37 T CB 0.060 69.022 68.868 0.157 0.000 0.939 37 T HN -0.168 8.057 8.240 0.077 0.062 0.506 38 c N 0.372 118.951 118.600 -0.036 0.000 2.409 38 c HA -0.050 4.468 4.570 -0.086 0.000 0.288 38 c C 1.747 175.802 174.090 -0.058 0.000 1.395 38 c CA 0.983 57.243 56.329 -0.116 0.000 1.792 38 c CB -2.242 40.063 42.510 -0.342 0.000 1.847 38 c HN -0.164 7.875 8.230 -0.047 0.163 0.534 39 S N 1.681 117.378 115.700 -0.004 0.000 2.383 39 S HA -0.200 4.287 4.470 0.029 0.000 0.227 39 S C 1.596 176.204 174.600 0.015 0.000 1.026 39 S CA 3.238 61.454 58.200 0.027 0.000 0.981 39 S CB -0.333 62.901 63.200 0.057 0.000 0.818 39 S HN -0.542 7.732 8.310 0.015 0.045 0.472 40 G N 0.368 109.175 108.800 0.013 0.000 2.430 40 G HA2 -0.109 3.857 3.960 0.011 0.000 0.216 40 G HA3 -0.109 3.858 3.960 0.013 0.000 0.216 40 G C 0.159 175.060 174.900 0.002 0.000 1.146 40 G CA 1.179 46.285 45.100 0.010 0.000 0.793 40 G HN -0.248 7.944 8.290 0.016 0.108 0.537 41 L N -0.334 120.886 121.223 -0.006 0.000 2.056 41 L HA 0.075 4.409 4.340 -0.009 0.000 0.202 41 L C 0.824 177.684 176.870 -0.018 0.000 1.086 41 L CA 1.342 56.174 54.840 -0.014 0.000 0.758 41 L CB 0.934 42.980 42.059 -0.023 0.000 0.912 41 L HN -0.291 7.851 8.230 -0.008 0.083 0.446 42 G N -3.539 105.243 108.800 -0.029 0.000 2.338 42 G HA2 -0.208 3.770 3.960 -0.021 0.000 0.115 42 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.115 42 G C -0.504 174.372 174.900 -0.041 0.000 1.053 42 G CA -0.137 44.947 45.100 -0.026 0.000 0.733 42 G HN -0.002 8.154 8.290 -0.043 0.109 0.482 43 T N -3.672 110.838 114.554 -0.074 0.000 3.296 43 T HA 0.274 4.589 4.350 -0.058 0.000 0.285 43 T C -0.211 174.399 174.700 -0.150 0.000 1.014 43 T CA -2.023 60.025 62.100 -0.087 0.000 0.920 43 T CB 0.938 69.759 68.868 -0.079 0.000 1.143 43 T HN -0.523 7.661 8.240 -0.093 0.000 0.522 44 c N 1.426 119.923 118.600 -0.173 0.000 2.657 44 c HA 0.013 4.371 4.570 -0.628 -0.165 0.420 44 c C 1.510 175.548 174.090 -0.086 0.000 1.323 44 c CA 0.504 56.662 56.329 -0.284 0.000 1.894 44 c CB -0.641 41.794 42.510 -0.125 0.000 2.681 44 c HN -0.081 8.023 8.230 -0.113 0.058 0.613 45 c N 4.258 122.841 118.600 -0.028 0.000 2.580 45 c HA 0.049 4.648 4.570 0.048 0.000 0.371 45 c C 0.917 175.112 174.090 0.176 0.000 1.308 45 c CA -0.712 55.680 56.329 0.106 0.000 2.428 45 c CB 0.576 43.183 42.510 0.161 0.000 2.529 45 c HN 0.232 8.373 8.230 -0.148 0.000 0.657 46 E N 1.366 121.640 120.200 0.123 0.000 2.208 46 E HA -0.248 4.160 4.350 0.096 0.000 0.193 46 E C 0.268 176.933 176.600 0.108 0.000 0.988 46 E CA 3.008 59.468 56.400 0.100 0.000 0.828 46 E CB 0.139 29.877 29.700 0.064 0.000 0.763 46 E HN 0.619 9.038 8.360 0.098 0.000 0.478 47 D N -3.927 116.563 120.400 0.150 0.000 2.440 47 D HA 0.216 4.879 4.640 0.038 0.000 0.216 47 D C -0.034 176.409 176.300 0.239 0.000 1.150 47 D CA -0.460 53.621 54.000 0.135 0.000 0.832 47 D CB -0.049 40.855 40.800 0.173 0.000 0.992 47 D HN 0.068 8.525 8.370 0.176 0.019 0.502 48 F N 3.074 123.086 119.950 0.103 0.000 2.113 48 F HA -0.250 4.365 4.527 0.146 0.000 0.297 48 F C 0.339 176.194 175.800 0.091 0.000 1.103 48 F CA 3.137 61.201 58.000 0.107 0.000 1.248 48 F CB 0.528 39.569 39.000 0.068 0.000 0.999 48 F HN -0.616 7.696 8.300 0.360 0.203 0.475 49 L N -2.330 118.766 121.223 -0.211 0.000 2.109 49 L HA -0.277 3.798 4.340 -0.668 -0.135 0.207 49 L C 1.387 178.136 176.870 -0.201 0.000 1.086 49 L CA 2.055 56.693 54.840 -0.335 0.000 0.760 49 L CB -0.504 41.490 42.059 -0.109 0.000 0.910 49 L HN -0.210 8.087 8.230 0.111 0.000 0.437 50 D N -1.365 118.960 120.400 -0.125 0.000 2.123 50 D HA -0.241 4.307 4.640 -0.153 0.000 0.196 50 D C 1.601 177.775 176.300 -0.211 0.000 0.992 50 D CA 3.425 57.318 54.000 -0.180 0.000 0.833 50 D CB -0.118 40.538 40.800 -0.239 0.000 0.954 50 D HN -0.027 8.305 8.370 -0.064 0.000 0.455 51 Y N -3.020 117.222 120.300 -0.097 0.000 2.497 51 Y HA 0.011 4.524 4.550 -0.062 0.000 0.265 51 Y C 0.037 175.851 175.900 -0.144 0.000 1.111 51 Y CA 1.218 59.268 58.100 -0.085 0.000 1.288 51 Y CB 1.477 39.915 38.460 -0.036 0.000 1.082 51 Y HN -0.521 7.696 8.280 0.037 0.086 0.536 52 c N -0.560 117.960 118.600 -0.133 0.000 3.401 52 c HA 0.301 4.786 4.570 -0.143 0.000 0.204 52 c C -0.472 173.405 174.090 -0.357 0.000 1.522 52 c CA -1.514 54.641 56.329 -0.290 0.000 1.409 52 c CB -0.435 41.777 42.510 -0.497 0.000 1.967 52 c HN 0.127 8.005 8.230 -0.218 0.221 0.496 53 L N 0.576 121.681 121.223 -0.196 0.000 2.653 53 L HA -0.012 4.175 4.340 -0.195 0.037 0.231 53 L C -0.423 176.384 176.870 -0.106 0.000 1.153 53 L CA 1.326 56.072 54.840 -0.157 0.000 0.933 53 L CB 0.564 42.553 42.059 -0.116 0.000 1.175 53 L HN 0.190 8.342 8.230 -0.131 0.000 0.473 54 E N -1.967 118.171 120.200 -0.103 0.000 3.923 54 E HA -0.015 4.299 4.350 -0.060 0.000 0.169 54 E C -0.281 176.284 176.600 -0.059 0.000 1.035 54 E CA 0.424 56.785 56.400 -0.066 0.000 1.513 54 E CB -0.529 29.144 29.700 -0.045 0.000 1.154 54 E HN -0.286 7.918 8.360 -0.126 0.081 0.396 55 I N -5.123 115.401 120.570 -0.078 0.000 4.139 55 I HA 0.102 4.248 4.170 -0.040 0.000 0.320 55 I C -0.277 175.816 176.117 -0.040 0.000 1.290 55 I CA 0.359 61.626 61.300 -0.055 0.000 1.253 55 I CB 0.848 38.810 38.000 -0.063 0.000 1.122 55 I HN -0.253 7.891 8.210 -0.111 0.000 0.421 56 L N 0.950 122.149 121.223 -0.040 0.000 2.492 56 L HA -0.037 4.294 4.340 -0.016 0.000 0.280 56 L C -1.107 175.751 176.870 -0.020 0.000 1.240 56 L CA -0.517 54.311 54.840 -0.020 0.000 0.831 56 L CB -0.832 41.222 42.059 -0.008 0.000 1.100 56 L HN -0.472 7.723 8.230 -0.058 0.000 0.505 57 P HA 0.118 4.529 4.420 -0.015 0.000 0.274 57 P C -0.644 176.650 177.300 -0.010 0.000 1.256 57 P CA -0.777 62.314 63.100 -0.014 0.000 0.795 57 P CB 0.543 32.235 31.700 -0.014 0.000 1.038 58 S N 0.963 116.658 115.700 -0.008 0.000 2.573 58 S HA -0.213 4.253 4.470 -0.008 0.000 0.297 58 S C -0.203 174.395 174.600 -0.004 0.000 1.280 58 S CA 1.138 59.334 58.200 -0.006 0.000 1.061 58 S CB 0.419 63.616 63.200 -0.005 0.000 0.812 58 S HN -0.049 8.256 8.310 -0.008 0.000 0.500 59 S N 6.417 122.114 115.700 -0.004 0.000 2.475 59 S HA 0.113 4.583 4.470 -0.000 0.000 0.249 59 S C 0.521 175.120 174.600 -0.001 0.000 1.298 59 S CA -0.740 57.459 58.200 -0.001 0.000 1.125 59 S CB 0.031 63.230 63.200 -0.001 0.000 1.054 59 S HN 0.038 8.345 8.310 -0.005 0.000 0.484 60 G N 4.652 113.452 108.800 0.000 0.000 2.846 60 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.257 60 G HA3 -0.169 3.792 3.960 0.001 0.000 0.257 60 G C -0.970 173.931 174.900 0.001 0.000 1.253 60 G CA 0.090 45.190 45.100 0.001 0.000 0.918 60 G HN 0.191 8.481 8.290 0.000 0.000 0.597 61 S N -0.430 115.271 115.700 0.002 0.000 2.546 61 S HA 0.024 4.495 4.470 0.003 0.000 0.274 61 S C -0.916 173.686 174.600 0.003 0.000 1.121 61 S CA -0.030 58.171 58.200 0.002 0.000 0.887 61 S CB 1.146 64.348 63.200 0.002 0.000 1.094 61 S HN 0.017 8.328 8.310 0.001 0.000 0.474 62 M N 3.189 122.791 119.600 0.004 0.000 4.046 62 M HA -0.254 4.229 4.480 0.006 0.000 0.157 62 M C -1.766 174.536 176.300 0.004 0.000 1.532 62 M CA 0.978 56.281 55.300 0.005 0.000 1.097 62 M CB 0.349 32.952 32.600 0.004 0.000 1.346 62 M HN 0.399 8.691 8.290 0.005 0.000 0.191 63 M N 2.345 121.948 119.600 0.005 0.000 1.918 63 M HA 0.237 4.719 4.480 0.004 0.000 0.192 63 M C 0.299 176.602 176.300 0.005 0.000 1.474 63 M CA 0.476 55.779 55.300 0.004 0.000 0.927 63 M CB 1.181 33.784 32.600 0.004 0.000 1.567 63 M HN 0.209 8.502 8.290 0.006 0.000 0.581 64 G N -0.891 107.912 108.800 0.006 0.000 2.667 64 G HA2 0.589 4.552 3.960 0.006 0.000 0.209 64 G HA3 0.589 4.553 3.960 0.006 0.000 0.209 64 G C -0.839 174.067 174.900 0.009 0.000 1.963 64 G CA 0.043 45.147 45.100 0.007 0.000 0.728 64 G HN 0.354 8.648 8.290 0.006 0.000 0.807 65 G N -0.949 107.857 108.800 0.011 0.000 3.101 65 G HA2 0.256 4.225 3.960 0.015 0.000 0.672 65 G HA3 0.256 4.224 3.960 0.014 0.000 0.672 65 G C -1.528 173.383 174.900 0.018 0.000 1.331 65 G CA -0.429 44.680 45.100 0.014 0.000 0.925 65 G HN 0.415 8.711 8.290 0.010 0.000 0.596 66 K N 0.957 121.372 120.400 0.025 0.000 2.546 66 K HA 0.608 4.949 4.320 0.034 0.000 0.264 66 K C -1.711 174.920 176.600 0.052 0.000 0.937 66 K CA -0.797 55.511 56.287 0.034 0.000 0.833 66 K CB 3.019 35.534 32.500 0.025 0.000 1.378 66 K HN 0.415 8.680 8.250 0.025 0.000 0.432 67 D N 0.614 121.059 120.400 0.075 0.000 2.559 67 D HA 0.567 5.269 4.640 0.102 0.000 0.250 67 D C -1.981 174.438 176.300 0.199 0.000 1.135 67 D CA -0.250 53.813 54.000 0.105 0.000 0.955 67 D CB 1.638 42.478 40.800 0.067 0.000 1.442 67 D HN 0.088 8.502 8.370 0.074 0.000 0.471 68 F N 1.589 121.541 119.950 0.003 0.000 2.645 68 F HA 0.734 5.262 4.527 0.003 0.000 0.310 68 F C -2.318 173.485 175.800 0.005 0.000 1.102 68 F CA -1.100 56.902 58.000 0.004 0.000 0.952 68 F CB 1.965 40.967 39.000 0.004 0.000 1.326 68 F HN 0.034 8.445 8.300 0.186 0.000 0.456 69 V N 5.756 125.090 119.914 -0.968 0.000 2.966 69 V HA 0.527 4.180 4.120 -0.777 0.000 0.288 69 V C -2.582 173.005 176.094 -0.844 0.000 1.380 69 V CA -0.554 61.271 62.300 -0.791 0.000 0.966 69 V CB 2.793 34.433 31.823 -0.305 0.000 1.115 69 V HN 0.238 7.781 8.190 -1.077 0.000 0.436 70 V N 6.698 126.246 119.914 -0.610 0.000 3.106 70 V HA 0.396 4.398 4.120 -0.197 0.000 0.280 70 V C -2.556 173.452 176.094 -0.143 0.000 1.525 70 V CA -0.138 61.981 62.300 -0.302 0.000 0.999 70 V CB 2.704 34.396 31.823 -0.219 0.000 1.186 70 V HN 0.570 8.456 8.190 -0.507 0.000 0.448 71 Q N 5.430 125.208 119.800 -0.037 0.000 2.507 71 Q HA 0.304 4.655 4.340 0.018 0.000 0.242 71 Q C -2.468 173.603 176.000 0.118 0.000 0.911 71 Q CA -0.387 55.426 55.803 0.017 0.000 1.019 71 Q CB 2.061 30.791 28.738 -0.013 0.000 1.523 71 Q HN 0.730 8.992 8.270 -0.013 0.000 0.459 72 H N 3.949 123.014 119.070 -0.008 0.000 3.094 72 H HA 0.728 5.289 4.556 0.009 0.000 0.346 72 H C -2.413 172.923 175.328 0.013 0.000 1.238 72 H CA -0.167 55.885 56.048 0.007 0.000 1.209 72 H CB 1.927 31.696 29.762 0.011 0.000 1.911 72 H HN 0.491 8.828 8.280 0.094 0.000 0.540 73 L N 3.890 124.763 121.223 -0.583 0.000 2.666 73 L HA 0.484 4.584 4.340 -0.401 0.000 0.259 73 L C -2.583 174.098 176.870 -0.315 0.000 0.919 73 L CA -0.170 54.437 54.840 -0.389 0.000 0.927 73 L CB 1.875 43.849 42.059 -0.142 0.000 1.423 73 L HN 0.578 8.388 8.230 -0.700 0.000 0.426 74 K N 4.767 125.068 120.400 -0.164 0.000 2.610 74 K HA 0.254 4.672 4.320 0.164 0.000 0.267 74 K C -2.599 174.176 176.600 0.290 0.000 0.943 74 K CA 0.145 56.474 56.287 0.070 0.000 0.862 74 K CB 1.730 34.227 32.500 -0.005 0.000 1.376 74 K HN 0.093 8.246 8.250 -0.161 0.000 0.412 75 W N 2.937 124.206 121.300 -0.052 0.000 4.316 75 W HA 0.433 5.081 4.660 -0.020 0.000 0.283 75 W C -2.505 174.003 176.519 -0.018 0.000 1.252 75 W CA -0.464 56.864 57.345 -0.030 0.000 1.358 75 W CB 0.009 29.449 29.460 -0.032 0.000 1.144 75 W HN 0.312 8.624 8.180 0.219 0.000 0.466 76 T N 4.588 119.094 114.554 -0.079 0.000 3.032 76 T HA 0.358 4.479 4.350 -0.382 0.000 0.312 76 T C -2.119 172.522 174.700 -0.099 0.000 1.078 76 T CA 0.372 62.354 62.100 -0.197 0.000 1.028 76 T CB 1.746 70.525 68.868 -0.148 0.000 1.091 76 T HN 0.150 8.413 8.240 0.038 0.000 0.457 77 D N 3.416 123.739 120.400 -0.128 0.000 2.227 77 D HA 0.159 4.769 4.640 -0.051 0.000 0.176 77 D C -2.344 173.910 176.300 -0.075 0.000 1.228 77 D CA -0.752 53.209 54.000 -0.065 0.000 1.043 77 D CB 0.697 41.489 40.800 -0.014 0.000 1.758 77 D HN 0.086 8.335 8.370 -0.202 0.000 0.544 78 P HA 0.624 4.998 4.420 -0.075 0.000 0.286 78 P C -1.451 175.828 177.300 -0.036 0.000 1.293 78 P CA -0.679 62.384 63.100 -0.061 0.000 0.770 78 P CB 1.111 32.777 31.700 -0.057 0.000 1.206 79 S N -3.721 111.961 115.700 -0.030 0.000 2.656 79 S HA 0.107 4.569 4.470 -0.014 0.000 0.273 79 S C -1.401 173.190 174.600 -0.015 0.000 1.168 79 S CA -0.369 57.821 58.200 -0.017 0.000 0.817 79 S CB 1.475 64.669 63.200 -0.010 0.000 1.146 79 S HN -0.244 8.045 8.310 -0.034 0.000 0.475 80 G N 2.239 111.033 108.800 -0.010 0.000 2.562 80 G HA2 0.425 4.380 3.960 -0.010 0.000 0.298 80 G HA3 0.425 4.380 3.960 -0.009 0.000 0.298 80 G C -2.662 172.235 174.900 -0.005 0.000 1.499 80 G CA -0.605 44.490 45.100 -0.008 0.000 1.036 80 G HN 0.164 8.450 8.290 -0.007 0.000 0.543 81 P HA 0.722 5.142 4.420 -0.001 0.000 0.277 81 P C -1.164 176.135 177.300 -0.002 0.000 1.276 81 P CA -0.561 62.539 63.100 -0.001 0.000 0.788 81 P CB 1.914 33.614 31.700 -0.000 0.000 1.114 82 S N -2.241 113.458 115.700 -0.001 0.000 2.661 82 S HA 0.674 5.143 4.470 -0.001 0.000 0.268 82 S C -1.858 172.742 174.600 0.000 0.000 1.162 82 S CA -0.188 58.012 58.200 -0.001 0.000 0.817 82 S CB 1.008 64.208 63.200 -0.001 0.000 1.141 82 S HN 0.228 8.538 8.310 0.000 0.000 0.477 83 S N -0.675 115.025 115.700 -0.000 0.000 2.625 83 S HA 0.841 5.312 4.470 0.001 0.000 0.271 83 S C -1.302 173.298 174.600 0.000 0.000 1.161 83 S CA -0.108 58.092 58.200 0.000 0.000 0.820 83 S CB 1.370 64.570 63.200 0.000 0.000 1.137 83 S HN 0.445 8.755 8.310 -0.000 0.000 0.470 84 G N 0.000 108.800 108.800 0.000 0.000 5.446 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 84 G CA 0.000 45.100 45.100 0.000 0.000 0.502 84 G HN 0.000 8.290 8.290 0.001 0.000 0.925