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 1ufx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTLV RVKKSAATLG IAIEGGANTR QPLPRIVTIQ RGGSAHNCGQ DATA SEQUENCE LKVGHVILEV NGLTLRGKEH REAARIIAEA FKTKDRDYID FLVTEFNSGP DATA SEQUENCE SSG 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.012 115.714 115.700 0.002 0.000 2.589 2 S HA 0.075 4.545 4.470 0.000 0.000 0.256 2 S C 0.967 175.566 174.600 -0.001 0.000 1.383 2 S CA -0.151 58.050 58.200 0.001 0.000 0.983 2 S CB 0.975 64.176 63.200 0.002 0.000 0.908 2 S HN -0.162 8.150 8.310 0.004 0.000 0.572 3 S N 2.578 118.277 115.700 -0.003 0.000 2.355 3 S HA -0.189 4.278 4.470 -0.005 0.000 0.222 3 S C 0.350 174.946 174.600 -0.007 0.000 1.031 3 S CA 0.820 59.017 58.200 -0.005 0.000 0.993 3 S CB 0.334 63.530 63.200 -0.008 0.000 0.859 3 S HN 0.024 8.333 8.310 -0.003 0.000 0.453 4 G N 1.451 110.248 108.800 -0.006 0.000 2.781 4 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.468 4 G HA3 -0.104 3.851 3.960 -0.009 0.000 0.468 4 G C -0.624 174.270 174.900 -0.010 0.000 1.186 4 G CA -0.742 44.354 45.100 -0.006 0.000 1.220 4 G HN -0.515 7.773 8.290 -0.004 0.000 0.564 5 S N 2.643 118.340 115.700 -0.005 0.000 2.357 5 S HA -0.151 4.313 4.470 -0.010 0.000 0.221 5 S C 0.600 175.193 174.600 -0.011 0.000 1.031 5 S CA 1.482 59.678 58.200 -0.007 0.000 0.982 5 S CB 0.628 63.828 63.200 0.000 0.000 0.853 5 S HN 0.336 8.645 8.310 -0.001 0.000 0.458 6 S N 1.215 116.912 115.700 -0.006 0.000 2.437 6 S HA -0.073 4.389 4.470 -0.012 0.000 0.304 6 S C -0.309 174.264 174.600 -0.044 0.000 1.167 6 S CA 0.718 58.910 58.200 -0.012 0.000 1.106 6 S CB -0.932 62.278 63.200 0.016 0.000 1.099 6 S HN -0.194 8.117 8.310 0.002 0.000 0.524 7 G N 3.305 112.065 108.800 -0.068 0.000 2.334 7 G HA2 -0.123 3.878 3.960 -0.145 0.000 0.566 7 G HA3 -0.123 3.783 3.960 -0.090 0.000 0.566 7 G C -1.965 172.885 174.900 -0.083 0.000 1.413 7 G CA -0.318 44.723 45.100 -0.099 0.000 0.993 7 G HN -0.507 7.749 8.290 -0.057 0.000 0.642 8 T N 3.939 118.431 114.554 -0.103 0.000 2.963 8 T HA 0.287 4.598 4.350 -0.065 0.000 0.328 8 T C -0.766 173.887 174.700 -0.078 0.000 1.048 8 T CA -0.511 61.537 62.100 -0.085 0.000 1.033 8 T CB 1.541 70.351 68.868 -0.095 0.000 1.010 8 T HN 0.535 8.591 8.240 -0.134 0.104 0.469 9 L N 8.307 129.498 121.223 -0.055 0.000 2.584 9 L HA -0.196 4.125 4.340 -0.031 0.000 0.272 9 L C -1.368 175.480 176.870 -0.036 0.000 1.195 9 L CA 0.660 55.475 54.840 -0.041 0.000 0.920 9 L CB -0.059 41.974 42.059 -0.044 0.000 1.173 9 L HN 0.474 8.674 8.230 -0.051 0.000 0.489 10 V N 7.282 127.197 119.914 0.002 0.000 2.378 10 V HA 0.136 4.252 4.120 -0.007 0.000 0.288 10 V C -1.724 174.407 176.094 0.062 0.000 1.016 10 V CA -1.049 61.269 62.300 0.031 0.000 0.840 10 V CB 1.622 33.481 31.823 0.060 0.000 0.994 10 V HN 0.457 8.549 8.190 0.029 0.115 0.431 11 R N 8.951 129.442 120.500 -0.016 0.000 2.202 11 R HA 0.146 4.442 4.340 -0.073 0.000 0.334 11 R C -1.179 175.146 176.300 0.042 0.000 1.036 11 R CA -0.623 55.428 56.100 -0.080 0.000 0.878 11 R CB 0.703 30.826 30.300 -0.296 0.000 1.067 11 R HN 0.484 8.731 8.270 -0.039 0.000 0.457 12 V N 8.150 128.174 119.914 0.183 0.000 2.334 12 V HA 0.097 4.319 4.120 0.170 0.000 0.281 12 V C -1.123 175.139 176.094 0.280 0.000 1.016 12 V CA -0.772 61.678 62.300 0.251 0.000 0.832 12 V CB 1.921 33.983 31.823 0.398 0.000 0.999 12 V HN 0.373 8.689 8.190 0.210 0.000 0.439 13 K N 7.849 128.377 120.400 0.213 0.000 2.326 13 K HA -0.021 4.627 4.320 0.300 -0.148 0.275 13 K C 0.711 177.455 176.600 0.240 0.000 1.018 13 K CA -0.730 55.693 56.287 0.227 0.000 0.962 13 K CB 0.884 33.474 32.500 0.149 0.000 0.953 13 K HN 0.542 8.883 8.250 0.151 0.000 0.475 14 K N 7.377 127.905 120.400 0.213 0.000 3.000 14 K HA -0.112 4.522 4.320 0.524 0.000 0.265 14 K C -0.256 176.443 176.600 0.166 0.000 1.260 14 K CA 0.168 56.601 56.287 0.243 0.000 1.209 14 K CB -2.355 30.063 32.500 -0.137 0.000 1.484 14 K HN -0.043 8.300 8.250 0.156 0.000 0.283 15 S N 1.065 116.865 115.700 0.167 0.000 2.368 15 S HA -0.170 4.348 4.470 0.081 0.000 0.224 15 S C 0.370 175.042 174.600 0.121 0.000 1.029 15 S CA 2.104 60.370 58.200 0.110 0.000 0.988 15 S CB 0.531 63.782 63.200 0.085 0.000 0.838 15 S HN 0.144 8.480 8.310 0.188 0.086 0.462 16 A N 0.502 123.421 122.820 0.164 0.000 2.366 16 A HA -0.003 4.382 4.320 0.107 0.000 0.249 16 A C -0.322 177.388 177.584 0.209 0.000 1.084 16 A CA -0.013 52.116 52.037 0.153 0.000 0.794 16 A CB 0.878 19.955 19.000 0.129 0.000 1.034 16 A HN -0.789 7.474 8.150 0.188 0.000 0.491 17 A N 0.346 123.257 122.820 0.152 0.000 2.015 17 A HA -0.103 4.302 4.320 0.141 0.000 0.219 17 A C -0.020 177.709 177.584 0.242 0.000 1.163 17 A CA 1.489 53.619 52.037 0.156 0.000 0.646 17 A CB 0.322 19.379 19.000 0.095 0.000 0.806 17 A HN 0.315 8.532 8.150 0.112 0.000 0.448 18 T N -4.894 109.782 114.554 0.203 0.000 3.105 18 T HA 0.136 4.672 4.350 0.309 0.000 0.321 18 T C -1.526 173.110 174.700 -0.108 0.000 1.135 18 T CA -1.744 60.433 62.100 0.128 0.000 1.053 18 T CB 2.348 71.256 68.868 0.067 0.000 1.133 18 T HN -0.588 7.709 8.240 0.149 0.032 0.463 19 L N 4.169 125.059 121.223 -0.555 0.000 2.410 19 L HA 0.105 4.223 4.340 -0.371 0.000 0.273 19 L C -0.708 176.000 176.870 -0.270 0.000 1.144 19 L CA 0.591 55.085 54.840 -0.577 0.000 0.863 19 L CB 1.147 42.570 42.059 -1.060 0.000 1.140 19 L HN 0.320 8.027 8.230 -0.872 0.000 0.463 20 G N 6.757 115.463 108.800 -0.157 0.000 2.938 20 G HA2 0.351 4.253 3.960 -0.097 0.000 0.308 20 G HA3 0.351 4.422 3.960 -0.069 -0.153 0.308 20 G C -2.023 172.821 174.900 -0.093 0.000 1.422 20 G CA -0.537 44.503 45.100 -0.099 0.000 1.071 20 G HN 0.164 8.372 8.290 -0.136 0.000 0.530 21 I N -0.666 119.848 120.570 -0.093 0.000 2.686 21 I HA 0.587 4.701 4.170 -0.092 0.000 0.295 21 I C -2.173 173.915 176.117 -0.048 0.000 1.114 21 I CA -1.643 59.602 61.300 -0.092 0.000 1.038 21 I CB 3.849 41.763 38.000 -0.144 0.000 1.238 21 I HN -0.257 7.899 8.210 -0.090 0.000 0.420 22 A N 4.956 127.758 122.820 -0.030 0.000 2.365 22 A HA 0.680 5.033 4.320 0.056 0.000 0.318 22 A C -2.089 175.528 177.584 0.055 0.000 1.091 22 A CA -1.611 50.441 52.037 0.026 0.000 0.763 22 A CB 2.635 21.643 19.000 0.013 0.000 1.248 22 A HN 0.503 8.623 8.150 -0.050 0.000 0.442 23 I N -4.478 116.191 120.570 0.165 0.000 3.354 23 I HA 0.899 5.304 4.170 0.107 -0.171 0.316 23 I C -1.724 174.554 176.117 0.268 0.000 1.182 23 I CA -2.439 58.980 61.300 0.198 0.000 0.942 23 I CB 4.655 42.759 38.000 0.175 0.000 1.299 23 I HN 0.114 8.490 8.210 0.275 0.000 0.473 24 E N -2.196 118.130 120.200 0.210 0.000 2.447 24 E HA 0.298 4.511 4.350 -0.228 0.000 0.279 24 E C -1.127 175.525 176.600 0.085 0.000 1.053 24 E CA -1.638 54.775 56.400 0.023 0.000 0.840 24 E CB 3.106 32.777 29.700 -0.049 0.000 1.409 24 E HN 0.047 8.521 8.360 0.190 0.000 0.461 25 G N -1.281 107.529 108.800 0.016 0.000 2.464 25 G HA2 -0.310 3.664 3.960 0.023 0.000 0.216 25 G HA3 -0.310 3.693 3.960 0.072 0.000 0.216 25 G C -1.427 173.522 174.900 0.083 0.000 1.186 25 G CA -0.588 44.543 45.100 0.051 0.000 1.010 25 G HN 0.219 8.469 8.290 -0.067 0.000 0.585 26 G N -1.645 107.208 108.800 0.090 0.000 2.465 26 G HA2 -0.282 3.871 3.960 0.099 0.000 0.681 26 G HA3 -0.282 3.738 3.960 0.099 0.000 0.681 26 G C -0.746 174.189 174.900 0.059 0.000 1.340 26 G CA -0.735 44.419 45.100 0.089 0.000 0.884 26 G HN -0.464 7.876 8.290 0.082 0.000 0.650 27 A N 2.461 125.313 122.820 0.054 0.000 1.882 27 A HA -0.465 3.878 4.320 0.039 0.000 0.220 27 A C 1.378 178.981 177.584 0.030 0.000 1.253 27 A CA 3.351 55.412 52.037 0.039 0.000 0.664 27 A CB -0.202 18.820 19.000 0.035 0.000 0.838 27 A HN 0.055 8.123 8.150 0.059 0.117 0.460 28 N N -1.349 117.369 118.700 0.029 0.000 2.069 28 N HA -0.244 4.506 4.740 0.017 0.000 0.196 28 N C 0.378 175.897 175.510 0.016 0.000 1.024 28 N CA 2.034 55.097 53.050 0.021 0.000 0.869 28 N CB -0.084 38.415 38.487 0.021 0.000 1.035 28 N HN 0.203 8.604 8.380 0.034 0.000 0.434 29 T N -3.069 111.496 114.554 0.019 0.000 2.913 29 T HA 0.075 4.429 4.350 0.007 0.000 0.297 29 T C 0.641 175.349 174.700 0.013 0.000 1.029 29 T CA -1.268 60.840 62.100 0.013 0.000 1.104 29 T CB 1.903 70.778 68.868 0.012 0.000 0.964 29 T HN -0.453 7.727 8.240 0.027 0.076 0.532 30 R N 0.404 120.906 120.500 0.004 0.000 2.165 30 R HA -0.413 3.926 4.340 -0.002 0.000 0.254 30 R C -0.159 176.143 176.300 0.003 0.000 1.153 30 R CA 2.190 58.290 56.100 -0.001 0.000 0.971 30 R CB -0.648 29.647 30.300 -0.010 0.000 0.878 30 R HN 0.272 8.543 8.270 0.001 0.000 0.449 31 Q N 0.828 120.637 119.800 0.014 0.000 2.296 31 Q HA 0.276 4.628 4.340 0.019 0.000 0.263 31 Q C -0.863 175.167 176.000 0.049 0.000 1.026 31 Q CA -2.472 53.350 55.803 0.032 0.000 0.912 31 Q CB 0.174 28.941 28.738 0.047 0.000 1.198 31 Q HN -0.080 8.183 8.270 0.014 0.015 0.407 32 P HA -0.105 4.345 4.420 0.051 0.000 0.215 32 P C -1.476 175.872 177.300 0.081 0.000 1.157 32 P CA 1.140 64.277 63.100 0.062 0.000 0.859 32 P CB 0.584 32.320 31.700 0.060 0.000 0.786 33 L N -3.346 117.942 121.223 0.109 0.000 2.343 33 L HA 0.290 4.686 4.340 0.094 0.000 0.275 33 L C -1.955 174.988 176.870 0.121 0.000 1.056 33 L CA -3.636 51.273 54.840 0.114 0.000 0.804 33 L CB -0.977 41.163 42.059 0.134 0.000 1.203 33 L HN -0.470 7.836 8.230 0.126 0.000 0.440 34 P HA 0.158 4.887 4.420 0.146 -0.222 0.271 34 P C -1.781 175.591 177.300 0.119 0.000 1.216 34 P CA -0.755 62.421 63.100 0.126 0.000 0.771 34 P CB 1.330 33.093 31.700 0.105 0.000 0.864 35 R N 2.651 123.223 120.500 0.119 0.000 2.494 35 R HA 0.555 5.127 4.340 0.107 -0.168 0.305 35 R C -0.006 176.338 176.300 0.074 0.000 0.959 35 R CA -2.308 53.853 56.100 0.102 0.000 0.864 35 R CB 3.513 33.876 30.300 0.106 0.000 1.159 35 R HN -0.168 8.178 8.270 0.126 0.000 0.446 36 I N 7.662 128.263 120.570 0.052 0.000 2.664 36 I HA -0.195 4.188 4.170 0.014 -0.205 0.284 36 I C 0.062 176.176 176.117 -0.005 0.000 1.154 36 I CA 1.743 63.049 61.300 0.010 0.000 1.402 36 I CB -0.864 37.123 38.000 -0.022 0.000 1.395 36 I HN 0.813 8.949 8.210 0.068 0.114 0.545 37 V N 2.496 122.408 119.914 -0.003 0.000 3.085 37 V HA 0.191 4.301 4.120 -0.018 0.000 0.245 37 V C -0.211 175.862 176.094 -0.035 0.000 1.114 37 V CA 0.259 62.550 62.300 -0.015 0.000 1.108 37 V CB 0.864 32.682 31.823 -0.007 0.000 0.798 37 V HN 0.100 8.297 8.190 0.010 0.000 0.471 38 T N 2.647 117.177 114.554 -0.039 0.000 2.952 38 T HA 0.179 4.489 4.350 -0.068 0.000 0.305 38 T C -2.356 172.300 174.700 -0.073 0.000 1.064 38 T CA -0.122 61.943 62.100 -0.058 0.000 1.008 38 T CB 3.068 71.907 68.868 -0.048 0.000 1.078 38 T HN -0.762 7.461 8.240 -0.027 0.000 0.459 39 I N 5.500 126.009 120.570 -0.102 0.000 2.405 39 I HA 0.167 4.277 4.170 -0.099 0.000 0.280 39 I C -0.835 175.189 176.117 -0.155 0.000 1.027 39 I CA -1.095 60.135 61.300 -0.118 0.000 1.161 39 I CB 0.517 38.447 38.000 -0.116 0.000 1.300 39 I HN 0.401 8.544 8.210 -0.112 0.000 0.463 40 Q N 6.173 125.907 119.800 -0.110 0.000 2.354 40 Q HA -0.220 4.055 4.340 -0.108 0.000 0.310 40 Q C 0.380 176.305 176.000 -0.125 0.000 1.104 40 Q CA 1.049 56.791 55.803 -0.101 0.000 0.968 40 Q CB 0.765 29.468 28.738 -0.058 0.000 1.251 40 Q HN -0.049 8.168 8.270 -0.088 0.000 0.411 41 R N 2.672 123.100 120.500 -0.119 0.000 2.062 41 R HA -0.238 3.915 4.340 -0.311 0.000 0.231 41 R C 1.970 178.393 176.300 0.204 0.000 1.136 41 R CA 3.000 59.088 56.100 -0.021 0.000 0.948 41 R CB -0.007 30.294 30.300 0.002 0.000 0.845 41 R HN 0.431 8.642 8.270 -0.099 0.000 0.430 42 G N -1.481 107.371 108.800 0.088 0.000 3.392 42 G HA2 -0.019 4.001 3.960 0.100 0.000 0.247 42 G HA3 -0.019 3.974 3.960 0.054 0.000 0.247 42 G C -1.475 173.460 174.900 0.059 0.000 1.161 42 G CA -0.861 44.286 45.100 0.079 0.000 1.739 42 G HN -0.002 8.312 8.290 0.040 0.000 0.619 43 G N -0.720 108.127 108.800 0.079 0.000 2.566 43 G HA2 0.419 4.556 3.960 -0.001 0.000 0.311 43 G HA3 0.419 4.380 3.960 0.001 0.000 0.311 43 G C -0.511 174.425 174.900 0.060 0.000 1.322 43 G CA -1.359 43.759 45.100 0.031 0.000 0.969 43 G HN -0.480 7.790 8.290 0.144 0.107 0.490 44 S N 3.745 119.479 115.700 0.057 0.000 2.390 44 S HA -0.634 3.906 4.470 0.117 0.000 0.234 44 S C 2.088 176.738 174.600 0.083 0.000 1.063 44 S CA 5.206 63.472 58.200 0.110 0.000 1.108 44 S CB -0.101 63.221 63.200 0.202 0.000 0.975 44 S HN 0.537 8.860 8.310 0.022 0.000 0.442 45 A N 0.378 123.225 122.820 0.045 0.000 1.859 45 A HA -0.449 3.882 4.320 0.018 0.000 0.218 45 A C 1.371 178.991 177.584 0.061 0.000 1.209 45 A CA 3.471 55.512 52.037 0.007 0.000 0.639 45 A CB -1.220 17.714 19.000 -0.111 0.000 0.835 45 A HN 0.160 8.323 8.150 0.015 -0.004 0.450 46 H N 0.361 119.411 119.070 -0.034 0.000 2.251 46 H HA -0.396 4.143 4.556 -0.028 0.000 0.294 46 H C 2.682 178.009 175.328 -0.002 0.000 1.078 46 H CA 3.271 59.306 56.048 -0.022 0.000 1.246 46 H CB 0.090 29.837 29.762 -0.025 0.000 1.358 46 H HN -0.466 7.897 8.280 0.138 0.000 0.488 47 N N -1.187 117.443 118.700 -0.117 0.000 2.182 47 N HA -0.343 4.216 4.740 -0.300 0.000 0.192 47 N C 1.901 177.350 175.510 -0.103 0.000 1.007 47 N CA 2.651 55.604 53.050 -0.162 0.000 0.873 47 N CB -0.722 37.743 38.487 -0.036 0.000 0.998 47 N HN -0.103 8.297 8.380 0.034 0.000 0.436 48 C N -2.294 116.986 119.300 -0.034 0.000 2.476 48 C HA -0.177 4.281 4.460 -0.003 0.000 0.278 48 C C 1.060 176.038 174.990 -0.020 0.000 1.274 48 C CA 1.919 60.934 59.018 -0.005 0.000 1.713 48 C CB 0.142 27.904 27.740 0.037 0.000 2.039 48 C HN -0.212 7.861 8.230 -0.004 0.154 0.484 49 G N -0.420 108.371 108.800 -0.014 0.000 2.363 49 G HA2 -0.412 3.560 3.960 0.020 0.000 0.238 49 G HA3 -0.412 3.536 3.960 -0.019 0.000 0.238 49 G C 0.013 174.932 174.900 0.032 0.000 1.062 49 G CA 0.474 45.575 45.100 0.002 0.000 0.629 49 G HN -0.252 7.962 8.290 -0.001 0.075 0.514 50 Q N 0.881 120.700 119.800 0.033 0.000 2.133 50 Q HA -0.261 4.102 4.340 0.039 0.000 0.208 50 Q C 0.163 176.217 176.000 0.090 0.000 0.991 50 Q CA 1.678 57.508 55.803 0.046 0.000 0.867 50 Q CB 0.176 28.935 28.738 0.034 0.000 0.911 50 Q HN 0.232 8.399 8.270 0.023 0.116 0.417 51 L N -2.530 118.750 121.223 0.096 0.000 2.421 51 L HA 0.051 4.594 4.340 0.337 0.000 0.263 51 L C -1.459 175.474 176.870 0.105 0.000 1.122 51 L CA -0.608 54.341 54.840 0.182 0.000 0.804 51 L CB 0.993 43.106 42.059 0.091 0.000 1.150 51 L HN -0.117 8.144 8.230 0.064 0.008 0.457 52 K N -1.219 119.162 120.400 -0.032 0.000 2.466 52 K HA 0.178 4.441 4.320 -0.095 0.000 0.260 52 K C -1.498 174.897 176.600 -0.342 0.000 1.011 52 K CA -1.358 54.788 56.287 -0.235 0.000 0.871 52 K CB 3.516 35.843 32.500 -0.288 0.000 1.404 52 K HN -0.363 7.905 8.250 0.031 0.000 0.450 53 V N 1.164 120.944 119.914 -0.222 0.000 2.415 53 V HA -0.156 3.875 4.120 -0.148 0.000 0.267 53 V C 0.400 176.379 176.094 -0.191 0.000 1.042 53 V CA 0.949 63.146 62.300 -0.172 0.000 1.000 53 V CB -1.253 30.502 31.823 -0.113 0.000 1.015 53 V HN 0.165 8.254 8.190 -0.168 0.000 0.478 54 G N 4.834 113.538 108.800 -0.160 0.000 2.200 54 G HA2 -0.139 3.877 3.960 -0.034 0.000 0.145 54 G HA3 -0.139 3.758 3.960 -0.105 0.000 0.145 54 G C -1.107 173.771 174.900 -0.036 0.000 1.021 54 G CA -0.455 44.589 45.100 -0.093 0.000 0.720 54 G HN 0.076 8.289 8.290 -0.128 0.000 0.494 55 H N -0.564 118.496 119.070 -0.017 0.000 2.534 55 H HA 0.206 4.742 4.556 -0.034 0.000 0.364 55 H C -1.067 174.253 175.328 -0.013 0.000 1.328 55 H CA -1.340 54.690 56.048 -0.031 0.000 1.415 55 H CB 2.227 31.955 29.762 -0.056 0.000 1.573 55 H HN -0.641 7.592 8.280 -0.078 0.000 0.601 56 V N -0.009 119.970 119.914 0.107 0.000 2.419 56 V HA 0.328 4.693 4.120 0.100 -0.185 0.287 56 V C -0.823 175.284 176.094 0.021 0.000 1.017 56 V CA -0.483 61.856 62.300 0.065 0.000 0.844 56 V CB 1.987 33.859 31.823 0.081 0.000 1.011 56 V HN 0.435 8.656 8.190 0.052 0.000 0.429 57 I N 8.011 128.621 120.570 0.066 0.000 2.494 57 I HA -0.169 4.234 4.170 0.081 -0.184 0.289 57 I C -0.655 175.504 176.117 0.069 0.000 1.106 57 I CA 1.496 62.850 61.300 0.089 0.000 1.369 57 I CB -0.972 37.123 38.000 0.159 0.000 1.410 57 I HN 0.141 8.399 8.210 0.081 0.000 0.523 58 L N 3.323 124.569 121.223 0.038 0.000 2.470 58 L HA 0.184 4.555 4.340 0.053 0.000 0.219 58 L C -0.329 176.560 176.870 0.031 0.000 1.071 58 L CA 0.109 54.969 54.840 0.034 0.000 0.850 58 L CB 0.666 42.729 42.059 0.008 0.000 1.040 58 L HN 0.724 8.966 8.230 0.020 0.000 0.475 59 E N -1.705 118.511 120.200 0.027 0.000 2.335 59 E HA 0.446 4.962 4.350 0.011 -0.159 0.280 59 E C -2.492 174.105 176.600 -0.005 0.000 0.918 59 E CA -0.779 55.627 56.400 0.010 0.000 0.765 59 E CB 4.130 33.829 29.700 -0.003 0.000 1.218 59 E HN -0.789 7.592 8.360 0.035 0.000 0.425 60 V N 5.338 125.231 119.914 -0.034 0.000 2.447 60 V HA 0.625 4.880 4.120 -0.183 -0.244 0.292 60 V C -0.568 175.461 176.094 -0.109 0.000 1.021 60 V CA -2.302 59.928 62.300 -0.118 0.000 0.850 60 V CB 1.210 32.963 31.823 -0.117 0.000 1.005 60 V HN 0.896 8.960 8.190 -0.021 0.113 0.426 61 N N 7.715 126.345 118.700 -0.117 0.000 2.741 61 N HA -0.361 4.361 4.740 -0.030 0.000 0.250 61 N C -0.180 175.310 175.510 -0.033 0.000 1.115 61 N CA 1.418 54.432 53.050 -0.060 0.000 0.724 61 N CB -1.248 37.197 38.487 -0.069 0.000 1.090 61 N HN 0.570 8.996 8.380 -0.150 -0.135 0.558 62 G N -6.225 102.557 108.800 -0.029 0.000 2.317 62 G HA2 -0.498 3.599 3.960 -0.013 0.000 0.227 62 G HA3 -0.498 3.454 3.960 -0.013 0.000 0.227 62 G C -0.653 174.239 174.900 -0.014 0.000 1.042 62 G CA 0.073 45.163 45.100 -0.017 0.000 0.623 62 G HN -0.363 8.023 8.290 -0.038 -0.119 0.509 63 L N 3.410 124.622 121.223 -0.018 0.000 2.433 63 L HA 0.005 4.341 4.340 -0.006 0.000 0.275 63 L C -0.124 176.743 176.870 -0.004 0.000 1.128 63 L CA 0.061 54.895 54.840 -0.011 0.000 0.875 63 L CB 0.040 42.091 42.059 -0.013 0.000 1.171 63 L HN -0.468 7.654 8.230 -0.027 0.092 0.463 64 T N 3.845 118.402 114.554 0.004 0.000 2.884 64 T HA 0.055 4.550 4.350 0.012 -0.138 0.298 64 T C 0.065 174.776 174.700 0.019 0.000 0.998 64 T CA 0.294 62.401 62.100 0.012 0.000 1.124 64 T CB 0.636 69.513 68.868 0.015 0.000 0.931 64 T HN 0.213 8.455 8.240 0.003 0.000 0.531 65 L N 6.366 127.606 121.223 0.028 0.000 2.653 65 L HA 0.166 4.523 4.340 0.027 0.000 0.232 65 L C 0.023 176.918 176.870 0.042 0.000 1.169 65 L CA -1.093 53.768 54.840 0.035 0.000 0.951 65 L CB -0.462 41.624 42.059 0.044 0.000 1.181 65 L HN 0.836 8.957 8.230 0.031 0.129 0.460 66 R N 0.768 121.291 120.500 0.039 0.000 2.489 66 R HA -0.151 4.221 4.340 0.053 0.000 0.287 66 R C 0.544 176.866 176.300 0.037 0.000 1.053 66 R CA 1.498 57.624 56.100 0.043 0.000 1.036 66 R CB -0.200 30.123 30.300 0.039 0.000 0.966 66 R HN -0.251 7.940 8.270 0.033 0.099 0.432 67 G N 2.594 111.417 108.800 0.039 0.000 2.175 67 G HA2 -0.420 3.560 3.960 0.034 0.000 0.265 67 G HA3 -0.420 3.557 3.960 0.028 0.000 0.265 67 G C -0.922 173.998 174.900 0.033 0.000 0.979 67 G CA 0.196 45.316 45.100 0.033 0.000 0.663 67 G HN 0.533 8.850 8.290 0.046 0.000 0.533 68 K N 0.694 121.117 120.400 0.038 0.000 2.110 68 K HA 0.225 4.564 4.320 0.032 0.000 0.263 68 K C -0.288 176.341 176.600 0.049 0.000 0.975 68 K CA -1.325 54.983 56.287 0.036 0.000 0.895 68 K CB 1.197 33.715 32.500 0.030 0.000 1.060 68 K HN -0.556 7.644 8.250 0.041 0.075 0.448 69 E N 2.641 122.871 120.200 0.051 0.000 2.331 69 E HA 0.054 4.454 4.350 0.083 0.000 0.272 69 E C 0.620 177.280 176.600 0.100 0.000 1.036 69 E CA -0.604 55.843 56.400 0.077 0.000 0.864 69 E CB 0.848 30.590 29.700 0.070 0.000 1.035 69 E HN 0.449 8.833 8.360 0.041 0.000 0.408 70 H N 6.466 125.553 119.070 0.028 0.000 2.330 70 H HA -0.540 4.037 4.556 0.036 0.000 0.290 70 H C 1.219 176.563 175.328 0.027 0.000 1.111 70 H CA 4.995 61.060 56.048 0.029 0.000 1.226 70 H CB 0.328 30.104 29.762 0.024 0.000 1.355 70 H HN 0.256 8.663 8.280 0.212 0.000 0.485 71 R N -1.548 119.047 120.500 0.157 0.000 2.080 71 R HA -0.416 3.952 4.340 0.048 0.000 0.236 71 R C 2.284 178.569 176.300 -0.025 0.000 1.137 71 R CA 3.024 59.167 56.100 0.073 0.000 0.943 71 R CB -0.915 29.459 30.300 0.124 0.000 0.846 71 R HN 0.227 8.655 8.270 0.272 0.006 0.431 72 E N -1.516 118.687 120.200 0.005 0.000 2.130 72 E HA -0.284 4.067 4.350 0.002 0.000 0.196 72 E C 2.050 178.635 176.600 -0.025 0.000 0.998 72 E CA 2.863 59.261 56.400 -0.002 0.000 0.806 72 E CB -0.519 29.189 29.700 0.013 0.000 0.738 72 E HN -0.510 7.809 8.360 0.035 0.062 0.459 73 A N -1.303 121.485 122.820 -0.053 0.000 1.855 73 A HA -0.220 4.088 4.320 -0.021 0.000 0.215 73 A C 1.838 179.374 177.584 -0.079 0.000 1.191 73 A CA 2.962 54.965 52.037 -0.057 0.000 0.613 73 A CB -0.906 18.057 19.000 -0.061 0.000 0.829 73 A HN -0.233 7.772 8.150 -0.057 0.111 0.442 74 A N -1.326 121.389 122.820 -0.175 0.000 1.971 74 A HA -0.430 3.815 4.320 -0.125 0.000 0.222 74 A C 1.980 179.535 177.584 -0.049 0.000 1.182 74 A CA 3.177 55.129 52.037 -0.142 0.000 0.649 74 A CB -0.991 17.892 19.000 -0.195 0.000 0.818 74 A HN 0.040 8.021 8.150 -0.283 0.000 0.458 75 R N -2.146 118.333 120.500 -0.035 0.000 2.073 75 R HA -0.247 4.094 4.340 0.001 0.000 0.229 75 R C 2.165 178.467 176.300 0.003 0.000 1.120 75 R CA 3.381 59.477 56.100 -0.007 0.000 0.967 75 R CB -0.056 30.242 30.300 -0.002 0.000 0.862 75 R HN -0.615 7.607 8.270 -0.049 0.019 0.436 76 I N -0.696 119.872 120.570 -0.003 0.000 2.163 76 I HA -0.501 3.669 4.170 0.000 0.000 0.243 76 I C 2.199 178.321 176.117 0.008 0.000 1.085 76 I CA 3.709 65.010 61.300 0.001 0.000 1.347 76 I CB -0.165 37.834 38.000 -0.003 0.000 1.044 76 I HN -0.843 7.275 8.210 -0.012 0.084 0.408 77 I N -1.172 119.413 120.570 0.025 0.000 2.142 77 I HA -0.587 3.590 4.170 0.012 0.000 0.240 77 I C 2.025 178.188 176.117 0.077 0.000 1.078 77 I CA 4.067 65.402 61.300 0.058 0.000 1.343 77 I CB -0.338 37.753 38.000 0.150 0.000 1.046 77 I HN -0.150 8.072 8.210 0.020 0.000 0.405 78 A N -1.387 121.470 122.820 0.061 0.000 1.917 78 A HA -0.405 3.971 4.320 0.094 0.000 0.219 78 A C 2.182 179.834 177.584 0.114 0.000 1.182 78 A CA 3.293 55.380 52.037 0.083 0.000 0.633 78 A CB -1.068 17.960 19.000 0.047 0.000 0.819 78 A HN -0.450 7.723 8.150 0.038 0.000 0.448 79 E N -2.841 117.398 120.200 0.063 0.000 2.160 79 E HA -0.352 4.026 4.350 0.047 0.000 0.195 79 E C 2.088 178.714 176.600 0.043 0.000 0.991 79 E CA 3.163 59.589 56.400 0.044 0.000 0.810 79 E CB -0.267 29.444 29.700 0.017 0.000 0.742 79 E HN 0.049 8.430 8.360 0.044 0.005 0.466 80 A N -1.965 120.884 122.820 0.049 0.000 2.066 80 A HA -0.139 4.169 4.320 -0.019 0.000 0.218 80 A C 1.820 179.455 177.584 0.084 0.000 1.157 80 A CA 2.454 54.506 52.037 0.024 0.000 0.670 80 A CB -0.601 18.387 19.000 -0.019 0.000 0.804 80 A HN -0.247 7.800 8.150 0.051 0.134 0.453 81 F N -1.433 118.504 119.950 -0.022 0.000 2.219 81 F HA -0.253 4.269 4.527 -0.008 0.000 0.294 81 F C 1.103 176.893 175.800 -0.016 0.000 1.086 81 F CA 2.909 60.906 58.000 -0.004 0.000 1.330 81 F CB 0.553 39.571 39.000 0.030 0.000 1.047 81 F HN -0.437 7.848 8.300 0.264 0.174 0.495 82 K N -2.579 117.876 120.400 0.092 0.000 1.991 82 K HA -0.254 4.065 4.320 -0.001 0.000 0.212 82 K C 1.047 177.603 176.600 -0.073 0.000 1.049 82 K CA 2.002 58.292 56.287 0.005 0.000 0.932 82 K CB 0.168 32.689 32.500 0.035 0.000 0.717 82 K HN -0.459 7.891 8.250 0.167 0.000 0.441 83 T N -0.395 114.121 114.554 -0.062 0.000 2.836 83 T HA -0.266 4.043 4.350 -0.069 0.000 0.343 83 T C 0.263 174.883 174.700 -0.133 0.000 1.081 83 T CA 1.838 63.886 62.100 -0.087 0.000 1.126 83 T CB 0.545 69.362 68.868 -0.085 0.000 1.060 83 T HN -0.627 7.594 8.240 -0.031 0.000 0.536 84 K N 3.186 123.513 120.400 -0.121 0.000 2.399 84 K HA 0.101 4.322 4.320 -0.166 0.000 0.196 84 K C 0.274 176.789 176.600 -0.142 0.000 1.117 84 K CA 0.301 56.507 56.287 -0.135 0.000 0.965 84 K CB 0.898 33.338 32.500 -0.101 0.000 0.983 84 K HN 0.160 8.351 8.250 -0.098 0.000 0.531 85 D N -1.395 118.930 120.400 -0.125 0.000 2.192 85 D HA -0.288 4.292 4.640 -0.100 0.000 0.189 85 D C 0.017 176.207 176.300 -0.183 0.000 1.007 85 D CA 2.348 56.272 54.000 -0.126 0.000 0.859 85 D CB 0.310 41.045 40.800 -0.110 0.000 0.936 85 D HN -0.225 8.080 8.370 -0.108 0.000 0.447 86 R N -1.612 118.727 120.500 -0.268 0.000 2.589 86 R HA 0.145 4.231 4.340 -0.422 0.000 0.293 86 R C -1.268 174.769 176.300 -0.439 0.000 0.963 86 R CA -0.890 54.928 56.100 -0.469 0.000 0.905 86 R CB 1.592 31.455 30.300 -0.728 0.000 1.144 86 R HN -0.406 7.720 8.270 -0.239 -0.000 0.459 87 D N -0.435 119.722 120.400 -0.405 0.000 2.722 87 D HA 0.126 4.633 4.640 -0.222 0.000 0.239 87 D C -1.547 174.722 176.300 -0.053 0.000 1.249 87 D CA -0.410 53.471 54.000 -0.199 0.000 0.830 87 D CB -0.333 40.421 40.800 -0.076 0.000 1.025 87 D HN 0.305 8.419 8.370 -0.427 0.000 0.486 88 Y N -7.165 113.123 120.300 -0.020 0.000 2.779 88 Y HA 0.660 5.371 4.550 0.086 -0.109 0.340 88 Y C -2.965 172.945 175.900 0.016 0.000 1.252 88 Y CA -2.036 56.083 58.100 0.033 0.000 1.072 88 Y CB 1.769 40.244 38.460 0.026 0.000 1.343 88 Y HN -0.749 7.127 8.280 -0.519 0.092 0.450 89 I N 0.261 121.055 120.570 0.374 0.000 2.499 89 I HA 0.242 4.432 4.170 0.034 0.000 0.288 89 I C -1.907 174.101 176.117 -0.182 0.000 1.048 89 I CA -1.138 60.183 61.300 0.036 0.000 1.062 89 I CB 3.754 41.684 38.000 -0.117 0.000 1.238 89 I HN 0.376 8.716 8.210 0.401 0.111 0.426 90 D N 7.575 127.851 120.400 -0.207 0.000 2.348 90 D HA 0.003 4.713 4.640 -0.108 -0.135 0.253 90 D C -1.290 174.741 176.300 -0.449 0.000 1.161 90 D CA -0.298 53.577 54.000 -0.210 0.000 0.876 90 D CB 0.411 41.162 40.800 -0.081 0.000 1.160 90 D HN 0.375 8.817 8.370 -0.112 -0.139 0.459 91 F N 4.436 124.391 119.950 0.007 0.000 2.513 91 F HA 0.249 4.775 4.527 -0.003 0.000 0.358 91 F C -0.714 175.053 175.800 -0.055 0.000 1.118 91 F CA -1.540 56.452 58.000 -0.014 0.000 1.037 91 F CB 2.270 41.266 39.000 -0.007 0.000 1.276 91 F HN 0.844 9.072 8.300 0.068 0.113 0.446 92 L N 7.000 128.278 121.223 0.093 0.000 2.295 92 L HA 0.297 4.627 4.340 -0.018 0.000 0.288 92 L C -2.073 174.776 176.870 -0.034 0.000 1.079 92 L CA -0.767 54.076 54.840 0.006 0.000 0.830 92 L CB 0.647 42.699 42.059 -0.012 0.000 1.200 92 L HN 0.782 9.063 8.230 0.085 0.000 0.438 93 V N -0.569 119.272 119.914 -0.121 0.000 3.019 93 V HA 0.970 5.258 4.120 -0.168 -0.270 0.317 93 V C -0.586 175.341 176.094 -0.278 0.000 1.094 93 V CA -3.089 59.076 62.300 -0.224 0.000 1.000 93 V CB 3.297 34.870 31.823 -0.417 0.000 1.060 93 V HN -0.556 7.558 8.190 -0.126 0.000 0.443 94 T N 1.005 115.339 114.554 -0.365 0.000 2.954 94 T HA 0.154 4.330 4.350 -0.290 0.000 0.252 94 T C -0.079 174.424 174.700 -0.327 0.000 0.983 94 T CA -1.304 60.542 62.100 -0.422 0.000 0.941 94 T CB 0.321 68.726 68.868 -0.771 0.000 1.141 94 T HN 0.517 8.532 8.240 -0.374 0.000 0.500 95 E N -2.077 117.992 120.200 -0.219 0.000 2.320 95 E HA -0.410 4.089 4.350 0.249 0.000 0.234 95 E C -1.607 175.022 176.600 0.048 0.000 1.183 95 E CA 0.298 56.731 56.400 0.055 0.000 0.713 95 E CB -1.984 27.787 29.700 0.118 0.000 1.226 95 E HN 0.082 8.295 8.360 -0.245 0.000 0.382 96 F N -1.963 118.030 119.950 0.071 0.000 2.628 96 F HA -0.276 4.273 4.527 0.036 0.000 0.362 96 F C 0.924 176.747 175.800 0.039 0.000 1.106 96 F CA 0.131 58.158 58.000 0.045 0.000 1.333 96 F CB 0.296 39.319 39.000 0.038 0.000 0.996 96 F HN -0.426 7.700 8.300 -0.289 0.000 0.608 97 N N 3.471 122.326 118.700 0.259 0.000 2.868 97 N HA -0.056 4.754 4.740 0.117 0.000 0.252 97 N C -0.839 174.728 175.510 0.095 0.000 1.130 97 N CA -0.271 52.861 53.050 0.135 0.000 1.026 97 N CB -1.048 37.498 38.487 0.099 0.000 1.335 97 N HN 0.205 8.771 8.380 0.310 0.000 0.516 98 S N 1.434 117.189 115.700 0.090 0.000 2.505 98 S HA -0.028 4.461 4.470 0.031 0.000 0.276 98 S C 1.134 175.751 174.600 0.029 0.000 1.274 98 S CA 0.859 59.088 58.200 0.049 0.000 1.053 98 S CB 0.531 63.762 63.200 0.052 0.000 0.919 98 S HN -0.486 7.890 8.310 0.111 0.000 0.490 99 G N 4.728 113.536 108.800 0.014 0.000 2.172 99 G HA2 -0.228 3.735 3.960 0.005 0.000 0.244 99 G HA3 -0.228 3.736 3.960 0.006 0.000 0.244 99 G C -0.750 174.158 174.900 0.014 0.000 0.743 99 G CA -0.632 44.474 45.100 0.009 0.000 1.146 99 G HN 0.514 8.808 8.290 0.007 0.000 0.327 100 P HA 0.024 4.456 4.420 0.021 0.000 0.226 100 P C -0.204 177.103 177.300 0.011 0.000 1.153 100 P CA 0.077 63.187 63.100 0.017 0.000 0.777 100 P CB 0.360 32.072 31.700 0.020 0.000 0.794 101 S N -1.792 113.912 115.700 0.008 0.000 2.378 101 S HA -0.199 4.274 4.470 0.005 0.000 0.229 101 S C 1.097 175.700 174.600 0.005 0.000 1.052 101 S CA 2.431 60.634 58.200 0.005 0.000 1.084 101 S CB 0.311 63.513 63.200 0.003 0.000 0.950 101 S HN -0.070 8.195 8.310 0.007 0.049 0.440 102 S N 0.701 116.403 115.700 0.005 0.000 2.694 102 S HA 0.058 4.529 4.470 0.003 0.000 0.225 102 S C 0.431 175.034 174.600 0.005 0.000 1.012 102 S CA 0.817 59.019 58.200 0.004 0.000 0.896 102 S CB 1.059 64.260 63.200 0.001 0.000 0.838 102 S HN -0.468 7.846 8.310 0.005 -0.001 0.604 103 G N 0.000 108.804 108.800 0.007 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 103 G CA 0.000 45.105 45.100 0.008 0.000 0.502 103 G HN 0.000 8.294 8.290 0.006 0.000 0.925