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 1wi8_1_A DATA FIRST_RESID 81 DATA SEQUENCE GSSGSSGSRL PKSPPYTAFL GNLPYDVTEE SIKEFFRGLN ISAVRLPREP DATA SEQUENCE SNPERLKGFG YAEFEDLDSL LSALSLNEES LGNKRIRVDV ADQAQDKDSG 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 81 G HA2 0.000 nan 3.960 nan 0.000 0.244 81 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 81 G C 0.000 174.904 174.900 0.007 0.000 0.946 81 G CA 0.000 45.104 45.100 0.006 0.000 0.502 82 S N 1.011 116.716 115.700 0.008 0.000 2.626 82 S HA 0.080 4.555 4.470 0.009 0.000 0.275 82 S C -0.161 174.445 174.600 0.009 0.000 1.175 82 S CA -0.570 57.636 58.200 0.009 0.000 0.982 82 S CB 1.834 65.041 63.200 0.011 0.000 1.093 82 S HN 0.013 8.327 8.310 0.007 0.000 0.472 83 S N 3.797 119.502 115.700 0.008 0.000 2.598 83 S HA 0.040 4.514 4.470 0.007 0.000 0.256 83 S C 0.027 174.632 174.600 0.009 0.000 1.350 83 S CA 0.033 58.238 58.200 0.007 0.000 0.984 83 S CB 0.565 63.769 63.200 0.007 0.000 0.930 83 S HN 0.110 8.425 8.310 0.009 0.000 0.577 84 G N -0.334 108.471 108.800 0.007 0.000 2.734 84 G HA2 0.063 4.029 3.960 0.010 0.000 0.293 84 G HA3 0.063 4.029 3.960 0.009 0.000 0.293 84 G C -1.590 173.314 174.900 0.006 0.000 1.422 84 G CA 0.180 45.285 45.100 0.008 0.000 1.177 84 G HN 0.011 8.304 8.290 0.006 0.000 0.565 85 S N 0.102 115.805 115.700 0.005 0.000 2.560 85 S HA 0.239 4.711 4.470 0.003 0.000 0.283 85 S C -1.489 173.112 174.600 0.001 0.000 1.141 85 S CA -0.018 58.183 58.200 0.002 0.000 0.902 85 S CB 0.907 64.107 63.200 0.000 0.000 1.104 85 S HN 0.076 8.390 8.310 0.007 0.000 0.454 86 S N 2.391 118.091 115.700 -0.001 0.000 2.558 86 S HA 0.200 4.665 4.470 -0.009 0.000 0.277 86 S C -1.791 172.807 174.600 -0.003 0.000 1.143 86 S CA 0.665 58.863 58.200 -0.003 0.000 0.865 86 S CB 1.350 64.552 63.200 0.003 0.000 1.102 86 S HN 0.175 8.485 8.310 0.000 0.000 0.454 87 G N 2.433 111.229 108.800 -0.008 0.000 3.021 87 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.243 87 G HA3 -0.003 3.954 3.960 -0.006 0.000 0.243 87 G C -1.471 173.422 174.900 -0.011 0.000 3.652 87 G CA 0.551 45.647 45.100 -0.007 0.000 0.499 87 G HN 0.054 8.336 8.290 -0.013 0.000 0.342 88 S N 0.467 116.161 115.700 -0.010 0.000 2.687 88 S HA 0.204 4.664 4.470 -0.016 0.000 0.283 88 S C 0.278 174.873 174.600 -0.007 0.000 1.170 88 S CA -0.445 57.748 58.200 -0.011 0.000 1.008 88 S CB 1.339 64.532 63.200 -0.012 0.000 1.026 88 S HN 0.111 8.418 8.310 -0.005 0.000 0.541 89 R N 2.776 123.272 120.500 -0.007 0.000 2.287 89 R HA 0.215 4.548 4.340 -0.011 0.000 0.316 89 R C -1.010 175.287 176.300 -0.004 0.000 1.050 89 R CA -0.840 55.256 56.100 -0.008 0.000 0.983 89 R CB 0.447 30.743 30.300 -0.007 0.000 1.140 89 R HN 0.189 8.455 8.270 -0.007 0.000 0.528 90 L N 2.377 123.593 121.223 -0.013 0.000 2.554 90 L HA 0.017 4.360 4.340 0.005 0.000 0.293 90 L C -1.212 175.650 176.870 -0.012 0.000 1.252 90 L CA -1.297 53.532 54.840 -0.019 0.000 0.862 90 L CB -0.545 41.475 42.059 -0.064 0.000 1.113 90 L HN 0.071 8.290 8.230 -0.018 0.000 0.510 91 P HA 0.061 4.509 4.420 0.047 0.000 0.267 91 P C -0.462 176.868 177.300 0.050 0.000 1.328 91 P CA -0.491 62.645 63.100 0.060 0.000 0.990 91 P CB -0.265 31.517 31.700 0.135 0.000 1.168 92 K N 1.393 121.806 120.400 0.021 0.000 2.228 92 K HA -0.282 4.018 4.320 -0.034 0.000 0.205 92 K C -0.127 176.527 176.600 0.090 0.000 1.045 92 K CA 1.780 58.076 56.287 0.015 0.000 0.931 92 K CB -0.391 32.117 32.500 0.012 0.000 0.727 92 K HN -0.048 8.211 8.250 0.015 0.000 0.458 93 S N 0.995 116.777 115.700 0.136 0.000 2.454 93 S HA 0.348 4.931 4.470 0.188 0.000 0.306 93 S C -2.068 172.690 174.600 0.264 0.000 1.100 93 S CA -2.588 55.717 58.200 0.175 0.000 1.087 93 S CB 1.004 64.257 63.200 0.088 0.000 1.019 93 S HN -0.548 7.779 8.310 0.107 0.048 0.480 94 P HA 0.303 4.607 4.420 -0.192 0.000 0.273 94 P C -2.159 175.083 177.300 -0.097 0.000 1.250 94 P CA -1.235 61.780 63.100 -0.142 0.000 0.793 94 P CB -0.816 30.571 31.700 -0.522 0.000 1.011 95 P HA 0.042 4.071 4.420 -0.651 0.000 0.275 95 P C -1.470 175.734 177.300 -0.159 0.000 1.270 95 P CA -0.208 62.688 63.100 -0.341 0.000 0.791 95 P CB 1.128 32.715 31.700 -0.188 0.000 1.089 96 Y N -2.408 117.929 120.300 0.062 0.000 2.575 96 Y HA 0.248 4.842 4.550 0.075 0.000 0.326 96 Y C -0.794 175.163 175.900 0.095 0.000 0.979 96 Y CA -2.369 55.790 58.100 0.099 0.000 1.286 96 Y CB -0.420 38.129 38.460 0.149 0.000 1.093 96 Y HN -0.246 7.847 8.280 -0.311 0.000 0.501 97 T N 7.260 121.930 114.554 0.193 0.000 2.771 97 T HA 0.284 4.827 4.350 0.014 -0.184 0.291 97 T C -1.364 173.454 174.700 0.197 0.000 0.954 97 T CA 0.119 62.289 62.100 0.117 0.000 1.045 97 T CB 1.098 70.020 68.868 0.090 0.000 0.917 97 T HN 0.378 8.735 8.240 0.195 0.000 0.484 98 A N 6.760 129.684 122.820 0.173 0.000 2.312 98 A HA 0.471 4.965 4.320 0.290 0.000 0.326 98 A C -2.580 175.188 177.584 0.306 0.000 1.172 98 A CA -1.889 50.308 52.037 0.267 0.000 0.821 98 A CB 2.679 21.866 19.000 0.311 0.000 1.166 98 A HN 0.311 8.477 8.150 0.027 0.000 0.493 99 F N 4.022 124.066 119.950 0.156 0.000 2.427 99 F HA 0.560 5.041 4.527 -0.077 0.000 0.346 99 F C -2.537 173.277 175.800 0.023 0.000 1.120 99 F CA -1.908 56.119 58.000 0.045 0.000 1.033 99 F CB 2.847 41.898 39.000 0.085 0.000 1.126 99 F HN 0.649 9.206 8.300 0.428 0.000 0.462 100 L N 6.006 126.789 121.223 -0.735 0.000 2.342 100 L HA 1.121 5.678 4.340 -0.064 -0.255 0.271 100 L C -0.277 176.174 176.870 -0.697 0.000 1.008 100 L CA -2.015 52.568 54.840 -0.429 0.000 0.818 100 L CB 3.276 45.196 42.059 -0.231 0.000 1.296 100 L HN 0.329 7.879 8.230 -1.133 0.000 0.427 101 G N -0.873 107.803 108.800 -0.207 0.000 2.680 101 G HA2 0.280 4.135 3.960 -0.175 0.000 0.290 101 G HA3 0.280 4.327 3.960 0.146 0.000 0.290 101 G C -1.820 173.059 174.900 -0.036 0.000 1.355 101 G CA -1.612 43.445 45.100 -0.070 0.000 0.903 101 G HN -0.002 8.261 8.290 -0.046 0.000 0.474 102 N N -1.353 117.336 118.700 -0.018 0.000 2.714 102 N HA -0.435 4.291 4.740 -0.023 0.000 0.253 102 N C -0.928 174.537 175.510 -0.075 0.000 1.024 102 N CA 0.792 53.825 53.050 -0.027 0.000 0.726 102 N CB -0.351 38.139 38.487 0.005 0.000 0.908 102 N HN 0.380 8.763 8.380 0.006 0.000 0.542 103 L N -1.444 119.712 121.223 -0.112 0.000 2.334 103 L HA 0.295 4.535 4.340 -0.167 0.000 0.277 103 L C -1.504 175.303 176.870 -0.104 0.000 1.075 103 L CA -1.841 52.912 54.840 -0.146 0.000 0.804 103 L CB 0.235 42.181 42.059 -0.187 0.000 1.174 103 L HN -0.729 7.431 8.230 -0.116 0.000 0.438 104 P HA -0.056 4.356 4.420 -0.013 0.000 0.282 104 P C -1.668 175.627 177.300 -0.008 0.000 1.286 104 P CA -0.691 62.385 63.100 -0.041 0.000 0.777 104 P CB 0.791 32.459 31.700 -0.053 0.000 1.184 105 Y N -1.078 119.173 120.300 -0.081 0.000 2.482 105 Y HA -0.014 4.488 4.550 -0.081 0.000 0.270 105 Y C -0.334 175.526 175.900 -0.066 0.000 1.152 105 Y CA 0.467 58.523 58.100 -0.073 0.000 1.292 105 Y CB 0.533 38.958 38.460 -0.059 0.000 1.070 105 Y HN 0.052 8.433 8.280 0.169 0.000 0.528 106 D N -1.335 118.988 120.400 -0.129 0.000 2.367 106 D HA -0.096 4.341 4.640 -0.338 0.000 0.207 106 D C 0.055 176.239 176.300 -0.192 0.000 1.034 106 D CA -0.085 53.803 54.000 -0.187 0.000 0.861 106 D CB 0.731 41.508 40.800 -0.039 0.000 0.943 106 D HN -0.261 8.041 8.370 -0.015 0.059 0.515 107 V N 2.226 122.032 119.914 -0.181 0.000 2.479 107 V HA -0.193 3.825 4.120 -0.170 0.000 0.284 107 V C -0.934 175.058 176.094 -0.170 0.000 0.981 107 V CA 1.370 63.562 62.300 -0.180 0.000 1.139 107 V CB 0.155 31.859 31.823 -0.198 0.000 0.947 107 V HN -0.494 7.558 8.190 -0.163 0.040 0.468 108 T N 6.053 120.526 114.554 -0.135 0.000 2.937 108 T HA 0.241 4.517 4.350 -0.122 0.000 0.283 108 T C 0.460 175.117 174.700 -0.071 0.000 1.012 108 T CA -2.193 59.843 62.100 -0.107 0.000 0.997 108 T CB 2.784 71.598 68.868 -0.090 0.000 1.136 108 T HN -0.678 7.488 8.240 -0.124 0.000 0.551 109 E N 0.527 120.698 120.200 -0.048 0.000 2.118 109 E HA -0.371 3.971 4.350 -0.013 0.000 0.195 109 E C 1.898 178.498 176.600 -0.000 0.000 0.992 109 E CA 4.034 60.423 56.400 -0.017 0.000 0.804 109 E CB -0.096 29.598 29.700 -0.009 0.000 0.741 109 E HN 0.528 8.856 8.360 -0.053 0.000 0.458 110 E N -1.479 118.717 120.200 -0.007 0.000 2.150 110 E HA -0.259 4.105 4.350 0.024 0.000 0.193 110 E C 2.328 178.935 176.600 0.011 0.000 0.985 110 E CA 2.461 58.866 56.400 0.008 0.000 0.814 110 E CB -0.338 29.363 29.700 0.001 0.000 0.752 110 E HN -0.432 7.905 8.360 -0.021 0.011 0.466 111 S N -0.059 115.629 115.700 -0.020 0.000 2.382 111 S HA -0.217 4.245 4.470 -0.014 0.000 0.228 111 S C 1.794 176.384 174.600 -0.015 0.000 1.027 111 S CA 3.069 61.247 58.200 -0.037 0.000 0.991 111 S CB -0.446 62.693 63.200 -0.101 0.000 0.823 111 S HN -0.738 7.420 8.310 -0.037 0.129 0.469 112 I N 0.800 121.363 120.570 -0.011 0.000 2.315 112 I HA -0.475 3.670 4.170 -0.042 0.000 0.248 112 I C 1.407 177.624 176.117 0.166 0.000 1.117 112 I CA 3.219 64.546 61.300 0.044 0.000 1.404 112 I CB -0.285 37.767 38.000 0.086 0.000 1.071 112 I HN -0.601 7.587 8.210 -0.020 0.009 0.419 113 K N -0.863 119.623 120.400 0.143 0.000 2.026 113 K HA -0.428 4.034 4.320 0.236 0.000 0.208 113 K C 2.101 178.798 176.600 0.162 0.000 1.048 113 K CA 3.541 59.930 56.287 0.170 0.000 0.929 113 K CB -0.256 32.309 32.500 0.108 0.000 0.713 113 K HN -0.687 7.531 8.250 0.092 0.087 0.439 114 E N -2.461 117.807 120.200 0.114 0.000 2.152 114 E HA -0.246 4.155 4.350 0.086 0.000 0.192 114 E C 2.844 179.506 176.600 0.104 0.000 0.983 114 E CA 2.265 58.722 56.400 0.095 0.000 0.818 114 E CB -0.487 29.255 29.700 0.070 0.000 0.758 114 E HN -0.545 7.870 8.360 0.091 0.000 0.467 115 F N 2.155 122.042 119.950 -0.106 0.000 2.161 115 F HA -0.295 4.127 4.527 -0.175 0.000 0.300 115 F C 0.084 175.739 175.800 -0.243 0.000 1.089 115 F CA 2.800 60.650 58.000 -0.250 0.000 1.282 115 F CB 0.430 39.154 39.000 -0.461 0.000 1.010 115 F HN -0.156 8.176 8.300 0.179 0.076 0.485 116 F N -5.610 114.421 119.950 0.134 0.000 2.639 116 F HA 0.122 4.613 4.527 -0.059 0.000 0.300 116 F C -0.708 175.120 175.800 0.047 0.000 1.109 116 F CA -1.415 56.632 58.000 0.079 0.000 1.335 116 F CB -0.507 38.674 39.000 0.302 0.000 1.014 116 F HN -0.682 7.713 8.300 0.180 0.013 0.537 117 R N 1.473 122.066 120.500 0.156 0.000 2.619 117 R HA -0.342 4.074 4.340 0.125 0.000 0.268 117 R C 1.137 177.479 176.300 0.070 0.000 0.990 117 R CA 2.306 58.467 56.100 0.102 0.000 1.092 117 R CB -0.084 30.248 30.300 0.054 0.000 0.935 117 R HN -0.558 7.558 8.270 0.100 0.214 0.415 118 G N 4.699 113.534 108.800 0.059 0.000 2.383 118 G HA2 -0.386 3.589 3.960 0.025 0.000 0.229 118 G HA3 -0.386 3.582 3.960 0.013 0.000 0.229 118 G C -1.098 173.816 174.900 0.023 0.000 1.089 118 G CA -0.304 44.813 45.100 0.029 0.000 0.640 118 G HN 0.253 8.584 8.290 0.069 0.000 0.510 119 L N -0.134 121.108 121.223 0.031 0.000 2.505 119 L HA -0.063 4.243 4.340 -0.057 0.000 0.226 119 L C -0.728 176.175 176.870 0.055 0.000 1.211 119 L CA -0.608 54.220 54.840 -0.021 0.000 0.828 119 L CB 0.425 42.389 42.059 -0.159 0.000 1.331 119 L HN -0.477 7.695 8.230 0.069 0.100 0.513 120 N N -0.154 118.582 118.700 0.060 0.000 2.558 120 N HA 0.196 5.004 4.740 0.113 0.000 0.242 120 N C -2.052 173.623 175.510 0.275 0.000 0.979 120 N CA -0.458 52.671 53.050 0.131 0.000 0.931 120 N CB 0.803 39.342 38.487 0.086 0.000 1.122 120 N HN -0.239 8.125 8.380 -0.027 0.000 0.508 121 I N 2.909 123.624 120.570 0.242 0.000 2.392 121 I HA 0.246 4.731 4.170 0.233 -0.175 0.295 121 I C -0.719 175.441 176.117 0.070 0.000 0.985 121 I CA -1.087 60.326 61.300 0.188 0.000 1.221 121 I CB 1.412 39.514 38.000 0.170 0.000 1.366 121 I HN 0.343 8.666 8.210 0.187 0.000 0.467 122 S N 7.799 123.498 115.700 -0.001 0.000 2.475 122 S HA 0.086 4.560 4.470 0.006 0.000 0.224 122 S C -0.754 173.830 174.600 -0.027 0.000 1.042 122 S CA 0.582 58.772 58.200 -0.015 0.000 0.935 122 S CB 1.781 64.958 63.200 -0.038 0.000 0.801 122 S HN 0.480 8.644 8.310 -0.058 0.111 0.509 123 A N 0.322 123.109 122.820 -0.054 0.000 2.590 123 A HA 0.135 4.447 4.320 -0.013 0.000 0.294 123 A C -2.764 174.791 177.584 -0.048 0.000 1.046 123 A CA 0.356 52.371 52.037 -0.038 0.000 0.684 123 A CB 1.813 20.791 19.000 -0.037 0.000 1.279 123 A HN -0.773 7.319 8.150 -0.097 0.000 0.415 124 V N 0.604 120.514 119.914 -0.007 0.000 2.417 124 V HA 0.261 4.383 4.120 0.004 0.000 0.291 124 V C -0.666 175.447 176.094 0.031 0.000 1.024 124 V CA -1.178 61.133 62.300 0.017 0.000 0.861 124 V CB 1.595 33.446 31.823 0.046 0.000 0.985 124 V HN 0.167 8.358 8.190 0.002 0.000 0.436 125 R N 7.521 128.059 120.500 0.063 0.000 2.207 125 R HA 0.363 4.738 4.340 0.059 0.000 0.334 125 R C -1.834 174.555 176.300 0.149 0.000 1.013 125 R CA -1.594 54.566 56.100 0.100 0.000 0.858 125 R CB 0.809 31.181 30.300 0.121 0.000 1.094 125 R HN 0.657 8.969 8.270 0.070 0.000 0.457 126 L N 5.813 127.099 121.223 0.105 0.000 2.462 126 L HA 0.549 4.963 4.340 0.124 0.000 0.255 126 L C -2.381 174.544 176.870 0.091 0.000 1.076 126 L CA -2.502 52.393 54.840 0.092 0.000 0.920 126 L CB 2.679 44.755 42.059 0.028 0.000 1.214 126 L HN 0.515 8.790 8.230 0.074 0.000 0.472 127 P HA 0.082 4.562 4.420 0.101 0.000 0.271 127 P C -1.531 175.814 177.300 0.076 0.000 1.216 127 P CA -0.462 62.724 63.100 0.143 0.000 0.776 127 P CB 0.503 32.370 31.700 0.279 0.000 0.881 128 R N 0.416 120.944 120.500 0.046 0.000 2.711 128 R HA 0.297 4.631 4.340 -0.011 0.000 0.284 128 R C -0.043 176.265 176.300 0.015 0.000 0.968 128 R CA -2.174 53.932 56.100 0.011 0.000 0.924 128 R CB 2.318 32.620 30.300 0.003 0.000 1.162 128 R HN -0.018 8.283 8.270 0.053 0.000 0.465 129 E N 2.285 122.482 120.200 -0.005 0.000 2.565 129 E HA -0.149 4.203 4.350 0.003 0.000 0.268 129 E C 0.058 176.666 176.600 0.014 0.000 1.000 129 E CA 0.452 56.852 56.400 0.001 0.000 0.964 129 E CB 0.073 29.768 29.700 -0.009 0.000 0.955 129 E HN -0.458 7.890 8.360 -0.021 0.000 0.459 130 P HA -0.032 4.402 4.420 0.023 0.000 0.234 130 P C -1.335 175.974 177.300 0.015 0.000 1.167 130 P CA 1.332 64.445 63.100 0.022 0.000 0.763 130 P CB 0.503 32.219 31.700 0.027 0.000 0.835 131 S N -3.619 112.088 115.700 0.011 0.000 3.039 131 S HA 0.011 4.486 4.470 0.009 0.000 0.251 131 S C 0.216 174.821 174.600 0.007 0.000 1.064 131 S CA 0.670 58.875 58.200 0.009 0.000 0.822 131 S CB 1.002 64.207 63.200 0.007 0.000 0.802 131 S HN -0.389 7.847 8.310 0.010 0.081 0.519 132 N N 2.263 120.967 118.700 0.007 0.000 2.609 132 N HA 0.342 5.087 4.740 0.009 0.000 0.234 132 N C -0.545 174.969 175.510 0.006 0.000 1.001 132 N CA -2.395 50.660 53.050 0.008 0.000 0.926 132 N CB 0.980 39.474 38.487 0.011 0.000 1.130 132 N HN -0.082 8.302 8.380 0.005 0.000 0.510 133 P HA 0.043 4.463 4.420 0.002 0.000 0.226 133 P C 0.041 177.339 177.300 -0.003 0.000 1.153 133 P CA 1.321 64.422 63.100 0.002 0.000 0.777 133 P CB 0.721 32.422 31.700 0.003 0.000 0.794 134 E N -3.332 116.871 120.200 0.004 0.000 2.285 134 E HA -0.125 4.217 4.350 -0.012 0.000 0.194 134 E C 0.072 176.676 176.600 0.007 0.000 0.997 134 E CA 0.638 57.041 56.400 0.004 0.000 0.845 134 E CB 0.057 29.772 29.700 0.024 0.000 0.782 134 E HN -0.515 7.921 8.360 0.010 -0.070 0.491 135 R N -1.771 118.741 120.500 0.020 0.000 2.474 135 R HA 0.161 4.540 4.340 0.066 0.000 0.295 135 R C -1.221 175.069 176.300 -0.018 0.000 0.980 135 R CA -1.501 54.620 56.100 0.035 0.000 0.934 135 R CB 1.575 31.909 30.300 0.056 0.000 1.101 135 R HN -0.700 7.536 8.270 0.016 0.043 0.469 136 L N 2.310 123.507 121.223 -0.042 0.000 2.439 136 L HA -0.150 4.144 4.340 -0.076 0.000 0.269 136 L C 0.871 177.669 176.870 -0.120 0.000 1.179 136 L CA 0.730 55.518 54.840 -0.086 0.000 0.828 136 L CB 0.391 42.381 42.059 -0.115 0.000 1.106 136 L HN 0.431 8.648 8.230 -0.022 0.000 0.467 137 K N 1.830 122.125 120.400 -0.175 0.000 1.985 137 K HA -0.247 3.947 4.320 -0.210 0.000 0.210 137 K C 0.935 177.246 176.600 -0.482 0.000 1.047 137 K CA 2.279 58.377 56.287 -0.315 0.000 0.932 137 K CB 0.418 32.689 32.500 -0.382 0.000 0.716 137 K HN 0.137 8.308 8.250 -0.131 0.000 0.439 138 G N -4.498 103.946 108.800 -0.593 0.000 3.609 138 G HA2 -0.153 3.633 3.960 -0.290 0.000 0.219 138 G HA3 -0.153 3.495 3.960 -0.520 0.000 0.219 138 G C -1.885 172.750 174.900 -0.442 0.000 0.951 138 G CA -0.130 44.675 45.100 -0.492 0.000 0.867 138 G HN 0.345 8.317 8.290 -0.529 0.000 0.478 139 F N -1.617 118.231 119.950 -0.169 0.000 2.546 139 F HA 0.874 5.208 4.527 -0.496 -0.104 0.320 139 F C -1.286 174.200 175.800 -0.523 0.000 1.076 139 F CA -4.357 53.378 58.000 -0.441 0.000 0.928 139 F CB 1.685 40.382 39.000 -0.505 0.000 1.189 139 F HN -0.761 6.758 8.300 -1.302 0.000 0.465 140 G N -0.041 108.446 108.800 -0.522 0.000 2.542 140 G HA2 0.447 4.327 3.960 -0.133 0.000 0.311 140 G HA3 0.447 4.265 3.960 -0.236 0.000 0.311 140 G C -2.867 171.648 174.900 -0.642 0.000 1.298 140 G CA -0.878 43.985 45.100 -0.394 0.000 0.973 140 G HN -0.261 7.632 8.290 -0.663 0.000 0.487 141 Y N 0.007 120.309 120.300 0.004 0.000 2.499 141 Y HA 0.965 5.758 4.550 0.019 -0.231 0.347 141 Y C -1.741 174.142 175.900 -0.028 0.000 0.987 141 Y CA -2.691 55.408 58.100 -0.002 0.000 1.044 141 Y CB 4.172 42.623 38.460 -0.015 0.000 1.245 141 Y HN -0.114 8.286 8.280 0.200 0.000 0.461 142 A N -0.615 122.215 122.820 0.017 0.000 2.449 142 A HA 0.555 4.901 4.320 -0.130 -0.104 0.302 142 A C -2.016 175.232 177.584 -0.559 0.000 1.048 142 A CA -1.784 50.097 52.037 -0.260 0.000 0.708 142 A CB 3.481 22.282 19.000 -0.332 0.000 1.274 142 A HN 0.239 8.409 8.150 0.033 0.000 0.410 143 E N 1.202 121.110 120.200 -0.485 0.000 2.227 143 E HA 0.403 4.558 4.350 -0.325 0.000 0.282 143 E C -1.192 175.090 176.600 -0.530 0.000 1.015 143 E CA -1.424 54.734 56.400 -0.403 0.000 0.823 143 E CB 2.102 31.689 29.700 -0.189 0.000 1.081 143 E HN 0.171 8.327 8.360 -0.339 0.000 0.396 144 F N 3.367 123.284 119.950 -0.054 0.000 2.598 144 F HA 0.680 5.351 4.527 -0.055 -0.177 0.327 144 F C 0.710 176.445 175.800 -0.108 0.000 1.057 144 F CA -1.753 56.220 58.000 -0.045 0.000 0.957 144 F CB 3.690 42.704 39.000 0.023 0.000 1.278 144 F HN -0.116 8.128 8.300 -0.094 0.000 0.484 145 E N -0.565 119.736 120.200 0.169 0.000 2.228 145 E HA 0.116 4.368 4.350 -0.164 0.000 0.197 145 E C -0.494 176.157 176.600 0.086 0.000 0.909 145 E CA 0.606 57.003 56.400 -0.005 0.000 0.911 145 E CB 1.511 31.225 29.700 0.022 0.000 0.887 145 E HN -0.153 8.367 8.360 0.267 0.000 0.481 146 D N -0.721 119.805 120.400 0.209 0.000 2.253 146 D HA 0.164 4.978 4.640 0.291 0.000 0.249 146 D C 1.045 177.550 176.300 0.341 0.000 1.049 146 D CA -0.372 53.781 54.000 0.256 0.000 0.929 146 D CB 1.679 42.533 40.800 0.089 0.000 1.176 146 D HN -0.552 7.915 8.370 0.163 0.000 0.437 147 L N 1.553 122.870 121.223 0.157 0.000 2.141 147 L HA -0.331 3.577 4.340 -0.719 0.000 0.209 147 L C 1.204 177.956 176.870 -0.196 0.000 1.094 147 L CA 3.832 58.506 54.840 -0.277 0.000 0.763 147 L CB -0.105 41.767 42.059 -0.312 0.000 0.908 147 L HN 0.365 8.699 8.230 0.173 0.000 0.437 148 D N -1.945 118.386 120.400 -0.115 0.000 2.221 148 D HA -0.281 4.282 4.640 -0.128 0.000 0.204 148 D C 2.414 178.590 176.300 -0.207 0.000 0.982 148 D CA 3.761 57.683 54.000 -0.130 0.000 0.857 148 D CB -0.708 40.040 40.800 -0.086 0.000 0.934 148 D HN 0.509 8.827 8.370 -0.060 0.016 0.475 149 S N 0.268 115.803 115.700 -0.275 0.000 2.356 149 S HA -0.351 3.810 4.470 -0.515 0.000 0.223 149 S C 1.430 175.551 174.600 -0.797 0.000 1.032 149 S CA 3.070 60.902 58.200 -0.614 0.000 1.005 149 S CB 0.041 62.765 63.200 -0.792 0.000 0.867 149 S HN -0.705 7.369 8.310 -0.169 0.135 0.449 150 L N 1.491 122.415 121.223 -0.499 0.000 2.056 150 L HA -0.227 3.949 4.340 -0.273 0.000 0.207 150 L C 1.187 177.956 176.870 -0.167 0.000 1.078 150 L CA 2.673 57.360 54.840 -0.256 0.000 0.749 150 L CB -0.186 41.828 42.059 -0.075 0.000 0.901 150 L HN -0.832 7.199 8.230 -0.330 0.000 0.433 151 L N -1.603 119.518 121.223 -0.169 0.000 2.012 151 L HA -0.483 3.810 4.340 -0.077 0.000 0.210 151 L C 1.967 178.785 176.870 -0.086 0.000 1.073 151 L CA 3.368 58.143 54.840 -0.108 0.000 0.748 151 L CB -0.358 41.636 42.059 -0.108 0.000 0.891 151 L HN -0.479 7.628 8.230 -0.204 0.000 0.431 152 S N -1.787 113.838 115.700 -0.125 0.000 2.402 152 S HA -0.308 4.123 4.470 -0.065 0.000 0.229 152 S C 2.422 177.002 174.600 -0.033 0.000 1.021 152 S CA 3.146 61.293 58.200 -0.089 0.000 0.974 152 S CB -0.104 63.028 63.200 -0.114 0.000 0.800 152 S HN -0.249 7.955 8.310 -0.177 0.000 0.484 153 A N 2.732 125.534 122.820 -0.030 0.000 1.933 153 A HA -0.264 4.294 4.320 0.398 0.000 0.218 153 A C 2.036 179.736 177.584 0.193 0.000 1.175 153 A CA 2.789 54.948 52.037 0.204 0.000 0.628 153 A CB -0.697 18.407 19.000 0.174 0.000 0.814 153 A HN -0.415 7.516 8.150 -0.160 0.122 0.444 154 L N -3.484 117.800 121.223 0.102 0.000 2.191 154 L HA -0.316 4.109 4.340 0.142 0.000 0.212 154 L C 2.325 179.238 176.870 0.073 0.000 1.103 154 L CA 2.462 57.360 54.840 0.097 0.000 0.769 154 L CB -0.556 41.535 42.059 0.054 0.000 0.908 154 L HN -0.266 7.982 8.230 0.047 0.010 0.438 155 S N -1.627 114.095 115.700 0.036 0.000 2.474 155 S HA -0.195 4.285 4.470 0.017 0.000 0.235 155 S C 0.913 175.519 174.600 0.010 0.000 0.997 155 S CA 2.227 60.434 58.200 0.011 0.000 0.949 155 S CB -0.319 62.870 63.200 -0.019 0.000 0.766 155 S HN -0.492 7.691 8.310 0.023 0.141 0.517 156 L N -1.017 120.220 121.223 0.023 0.000 2.653 156 L HA 0.001 4.324 4.340 -0.028 0.000 0.232 156 L C -0.972 176.001 176.870 0.173 0.000 1.169 156 L CA -0.678 54.171 54.840 0.015 0.000 0.951 156 L CB -1.015 40.903 42.059 -0.235 0.000 1.181 156 L HN -0.400 7.676 8.230 0.058 0.190 0.460 157 N N -2.141 116.641 118.700 0.137 0.000 2.453 157 N HA -0.265 4.725 4.740 0.178 -0.143 0.183 157 N C 1.081 176.661 175.510 0.117 0.000 1.041 157 N CA 2.417 55.552 53.050 0.142 0.000 0.900 157 N CB 0.440 38.995 38.487 0.114 0.000 0.961 157 N HN -0.538 7.718 8.380 0.101 0.184 0.443 158 E N -3.058 117.201 120.200 0.099 0.000 2.391 158 E HA 0.058 4.453 4.350 0.075 0.000 0.206 158 E C -0.326 176.328 176.600 0.090 0.000 0.851 158 E CA -0.412 56.035 56.400 0.078 0.000 1.059 158 E CB 0.971 30.703 29.700 0.053 0.000 1.065 158 E HN -0.771 7.597 8.360 0.091 0.046 0.512 159 E N 1.874 122.136 120.200 0.104 0.000 2.966 159 E HA -0.237 4.158 4.350 0.074 0.000 0.254 159 E C -0.639 176.058 176.600 0.160 0.000 0.923 159 E CA 0.771 57.242 56.400 0.120 0.000 0.960 159 E CB -0.023 29.738 29.700 0.102 0.000 0.901 159 E HN -0.179 8.235 8.360 0.090 0.000 0.525 160 S N 2.065 117.825 115.700 0.100 0.000 2.443 160 S HA -0.083 4.507 4.470 0.052 -0.089 0.284 160 S C -0.380 174.264 174.600 0.074 0.000 1.206 160 S CA -0.133 58.107 58.200 0.067 0.000 1.074 160 S CB 0.251 63.475 63.200 0.039 0.000 0.963 160 S HN 0.148 8.504 8.310 0.077 0.000 0.501 161 L N 7.756 128.990 121.223 0.017 0.000 2.261 161 L HA 0.226 4.589 4.340 0.039 0.000 0.289 161 L C 0.173 177.003 176.870 -0.068 0.000 1.059 161 L CA -0.859 53.947 54.840 -0.056 0.000 0.816 161 L CB 0.765 42.614 42.059 -0.349 0.000 1.191 161 L HN 0.046 8.268 8.230 -0.014 0.000 0.431 162 G N 8.233 117.015 108.800 -0.030 0.000 3.274 162 G HA2 -0.477 3.473 3.960 -0.016 0.000 0.313 162 G HA3 -0.477 3.456 3.960 -0.045 0.000 0.313 162 G C -0.446 174.446 174.900 -0.014 0.000 1.295 162 G CA 1.730 46.814 45.100 -0.027 0.000 1.004 162 G HN 0.438 8.727 8.290 -0.002 0.000 0.614 163 N N 3.490 122.178 118.700 -0.019 0.000 2.143 163 N HA 0.098 4.835 4.740 -0.004 0.000 0.222 163 N C -0.267 175.236 175.510 -0.012 0.000 1.264 163 N CA 0.005 53.049 53.050 -0.010 0.000 0.897 163 N CB 1.800 40.284 38.487 -0.005 0.000 1.092 163 N HN 0.148 8.510 8.380 -0.031 0.000 0.516 164 K N 0.613 120.999 120.400 -0.024 0.000 2.466 164 K HA 0.376 4.688 4.320 -0.012 0.000 0.260 164 K C -1.988 174.596 176.600 -0.027 0.000 1.011 164 K CA -1.241 55.031 56.287 -0.024 0.000 0.871 164 K CB 3.913 36.394 32.500 -0.032 0.000 1.404 164 K HN -0.432 7.797 8.250 -0.036 0.000 0.450 165 R N -0.968 119.525 120.500 -0.012 0.000 2.532 165 R HA 0.176 4.522 4.340 0.011 0.000 0.295 165 R C -0.471 175.825 176.300 -0.006 0.000 0.968 165 R CA -0.970 55.133 56.100 0.005 0.000 0.916 165 R CB 1.639 31.956 30.300 0.028 0.000 1.124 165 R HN 0.199 8.465 8.270 -0.008 0.000 0.463 166 I N -2.705 117.867 120.570 0.003 0.000 2.693 166 I HA 0.389 4.678 4.170 -0.014 -0.127 0.303 166 I C -1.752 174.415 176.117 0.084 0.000 1.025 166 I CA -2.869 58.429 61.300 -0.004 0.000 1.086 166 I CB 2.910 40.838 38.000 -0.120 0.000 1.268 166 I HN -0.343 7.889 8.210 0.037 0.000 0.440 167 R N 1.742 122.302 120.500 0.100 0.000 2.532 167 R HA 0.347 4.876 4.340 0.148 -0.100 0.295 167 R C -1.612 174.817 176.300 0.215 0.000 0.968 167 R CA -1.835 54.358 56.100 0.155 0.000 0.916 167 R CB 2.896 33.292 30.300 0.160 0.000 1.124 167 R HN -0.244 8.068 8.270 0.070 0.000 0.463 168 V N 5.338 125.392 119.914 0.233 0.000 2.417 168 V HA 0.717 5.232 4.120 0.325 -0.200 0.291 168 V C -1.036 175.212 176.094 0.257 0.000 1.024 168 V CA -1.266 61.205 62.300 0.286 0.000 0.861 168 V CB 1.789 33.793 31.823 0.301 0.000 0.985 168 V HN 0.317 8.624 8.190 0.195 0.000 0.436 169 D N 6.747 127.339 120.400 0.320 0.000 2.552 169 D HA 0.264 4.989 4.640 0.142 0.000 0.239 169 D C -1.819 174.602 176.300 0.202 0.000 1.139 169 D CA -2.062 52.058 54.000 0.200 0.000 0.914 169 D CB 4.788 45.641 40.800 0.089 0.000 1.461 169 D HN 0.546 9.180 8.370 0.440 0.000 0.462 170 V N 1.124 121.102 119.914 0.108 0.000 2.479 170 V HA -0.193 4.015 4.120 0.147 0.000 0.281 170 V C -0.804 175.354 176.094 0.108 0.000 1.031 170 V CA 1.609 63.974 62.300 0.108 0.000 1.038 170 V CB 0.331 32.187 31.823 0.055 0.000 0.981 170 V HN 0.233 8.461 8.190 0.064 0.000 0.478 171 A N 8.302 131.230 122.820 0.180 0.000 2.306 171 A HA 0.123 4.537 4.320 0.156 0.000 0.314 171 A C -1.283 176.366 177.584 0.109 0.000 1.164 171 A CA -0.973 51.180 52.037 0.194 0.000 0.822 171 A CB 1.527 20.732 19.000 0.341 0.000 1.130 171 A HN -0.095 8.177 8.150 0.203 0.000 0.496 172 D N 1.237 121.674 120.400 0.061 0.000 2.350 172 D HA -0.077 4.584 4.640 0.034 0.000 0.249 172 D C 0.178 176.489 176.300 0.018 0.000 1.119 172 D CA -0.068 53.949 54.000 0.028 0.000 0.886 172 D CB 1.248 42.048 40.800 0.000 0.000 1.195 172 D HN -0.003 8.401 8.370 0.056 0.000 0.437 173 Q N 5.389 125.200 119.800 0.020 0.000 2.580 173 Q HA -0.136 4.205 4.340 0.002 0.000 0.232 173 Q C -0.988 175.000 176.000 -0.021 0.000 1.326 173 Q CA 0.135 55.940 55.803 0.004 0.000 0.887 173 Q CB -1.334 27.414 28.738 0.016 0.000 1.617 173 Q HN 0.327 8.614 8.270 0.028 0.000 0.554 174 A N 5.716 128.509 122.820 -0.045 0.000 2.316 174 A HA 0.122 4.416 4.320 -0.043 0.000 0.311 174 A C -1.181 176.365 177.584 -0.064 0.000 1.339 174 A CA -0.168 51.834 52.037 -0.058 0.000 0.960 174 A CB 0.251 19.201 19.000 -0.084 0.000 1.152 174 A HN -0.011 8.085 8.150 -0.054 0.022 0.547 175 Q N 2.138 121.910 119.800 -0.046 0.000 2.297 175 Q HA 0.213 4.521 4.340 -0.053 0.000 0.268 175 Q C -1.285 174.692 176.000 -0.038 0.000 1.045 175 Q CA -0.112 55.664 55.803 -0.044 0.000 0.861 175 Q CB 2.339 31.057 28.738 -0.035 0.000 1.344 175 Q HN 0.372 8.620 8.270 -0.037 0.000 0.452 176 D N 0.509 120.888 120.400 -0.036 0.000 2.886 176 D HA 0.106 4.731 4.640 -0.025 0.000 0.216 176 D C -1.801 174.485 176.300 -0.025 0.000 1.256 176 D CA -0.279 53.704 54.000 -0.029 0.000 0.844 176 D CB 1.751 42.532 40.800 -0.031 0.000 1.669 176 D HN 0.011 8.358 8.370 -0.038 0.000 0.513 177 K N 1.104 121.492 120.400 -0.020 0.000 2.328 177 K HA 0.423 4.733 4.320 -0.018 0.000 0.246 177 K C -1.280 175.312 176.600 -0.014 0.000 0.955 177 K CA -0.675 55.602 56.287 -0.017 0.000 0.817 177 K CB 1.574 34.065 32.500 -0.015 0.000 1.208 177 K HN 0.157 8.397 8.250 -0.018 0.000 0.432 178 D N 0.753 121.146 120.400 -0.012 0.000 2.636 178 D HA 0.417 5.051 4.640 -0.009 0.000 0.275 178 D C -1.347 174.948 176.300 -0.008 0.000 1.130 178 D CA -0.382 53.612 54.000 -0.010 0.000 1.031 178 D CB 1.847 42.641 40.800 -0.009 0.000 1.451 178 D HN 0.127 8.490 8.370 -0.013 0.000 0.505 179 S N -1.666 114.030 115.700 -0.007 0.000 2.579 179 S HA 0.623 5.089 4.470 -0.006 0.000 0.272 179 S C -1.326 173.271 174.600 -0.005 0.000 1.141 179 S CA -0.787 57.410 58.200 -0.006 0.000 0.843 179 S CB 3.063 66.259 63.200 -0.006 0.000 1.122 179 S HN 0.344 8.650 8.310 -0.006 0.000 0.468 180 G N 0.686 109.484 108.800 -0.004 0.000 2.706 180 G HA2 0.664 4.622 3.960 -0.003 0.000 0.297 180 G HA3 0.664 4.621 3.960 -0.004 0.000 0.297 180 G C -2.740 172.158 174.900 -0.003 0.000 1.403 180 G CA -1.214 43.883 45.100 -0.004 0.000 0.954 180 G HN 0.507 8.794 8.290 -0.005 0.000 0.500 181 P HA 0.621 5.039 4.420 -0.002 0.000 0.282 181 P C -1.403 175.896 177.300 -0.002 0.000 1.286 181 P CA -0.540 62.559 63.100 -0.002 0.000 0.777 181 P CB 1.697 33.395 31.700 -0.002 0.000 1.184 182 S N -2.189 113.510 115.700 -0.002 0.000 2.586 182 S HA 0.486 4.955 4.470 -0.002 0.000 0.296 182 S C -1.808 172.791 174.600 -0.002 0.000 1.120 182 S CA -0.345 57.854 58.200 -0.002 0.000 0.927 182 S CB 0.407 63.606 63.200 -0.002 0.000 1.114 182 S HN 0.341 8.649 8.310 -0.002 0.000 0.453 183 S N 3.059 118.758 115.700 -0.001 0.000 2.667 183 S HA 0.990 5.459 4.470 -0.001 0.000 0.292 183 S C -0.998 173.601 174.600 -0.001 0.000 1.126 183 S CA -0.488 57.711 58.200 -0.001 0.000 0.881 183 S CB 0.885 64.084 63.200 -0.001 0.000 1.132 183 S HN 0.606 8.915 8.310 -0.001 0.000 0.492 184 G N 0.000 108.799 108.800 -0.001 0.000 5.446 184 G HA2 0.000 nan 3.960 nan 0.000 0.244 184 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 184 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 184 G HN 0.000 8.289 8.290 -0.001 0.000 0.925