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 3jtf_1_A DATA FIRST_RESID 75 DATA SEQUENCE ERTVADIXVP RSRXDLLDIS QPLPQLLATI IETAHSRFPV YEDDRDNIIG DATA SEQUENCE ILLAKDLLRY XLEPALDIRS LVRPAVFIPE VKRLNVLLRE FRASRNHLAI DATA SEQUENCE VIDEXGGISG LVTXEDVLEQ IVGDI 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 75 E HA 0.000 nan 4.350 nan 0.000 0.291 75 E C 0.000 176.598 176.600 -0.004 0.000 1.382 75 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 75 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 76 R N 0.735 121.233 120.500 -0.003 0.000 2.643 76 R HA 0.283 4.623 4.340 -0.001 0.000 0.270 76 R C 0.389 176.686 176.300 -0.005 0.000 1.061 76 R CA 0.693 56.791 56.100 -0.002 0.000 1.107 76 R CB 0.661 30.961 30.300 0.000 0.000 0.999 76 R HN 0.553 nan 8.270 nan 0.000 0.460 77 T N -2.483 112.068 114.554 -0.004 0.000 2.940 77 T HA 0.204 4.553 4.350 -0.001 0.000 0.288 77 T C 1.254 175.953 174.700 -0.002 0.000 1.045 77 T CA -1.050 61.047 62.100 -0.006 0.000 1.018 77 T CB 1.376 70.240 68.868 -0.006 0.000 1.151 77 T HN 0.161 nan 8.240 nan 0.000 0.529 78 V N 1.284 121.195 119.914 -0.005 0.000 2.380 78 V HA -0.165 3.954 4.120 -0.001 0.000 0.251 78 V C 3.130 179.230 176.094 0.010 0.000 1.063 78 V CA 2.518 64.820 62.300 0.003 0.000 1.055 78 V CB -1.599 30.222 31.823 -0.004 0.000 0.657 78 V HN 1.065 nan 8.190 nan 0.000 0.455 79 A N -0.166 122.658 122.820 0.006 0.000 1.972 79 A HA -0.250 4.069 4.320 -0.001 0.000 0.219 79 A C 1.930 179.519 177.584 0.008 0.000 1.169 79 A CA 1.921 53.963 52.037 0.008 0.000 0.635 79 A CB -0.562 18.442 19.000 0.005 0.000 0.810 79 A HN 0.562 nan 8.150 nan 0.000 0.446 80 D N -0.143 120.261 120.400 0.006 0.000 2.178 80 D HA -0.013 4.627 4.640 -0.001 0.000 0.201 80 D C 1.153 177.459 176.300 0.009 0.000 0.980 80 D CA 1.458 55.462 54.000 0.007 0.000 0.842 80 D CB -0.223 40.580 40.800 0.005 0.000 0.948 80 D HN 0.755 nan 8.370 nan 0.000 0.472 84 P HA 0.217 nan 4.420 nan 0.000 0.269 84 P C 0.812 178.115 177.300 0.005 0.000 1.209 84 P CA -0.132 62.972 63.100 0.006 0.000 0.776 84 P CB 0.821 32.526 31.700 0.007 0.000 0.876 85 R N 2.254 122.758 120.500 0.006 0.000 2.119 85 R HA -0.208 4.132 4.340 -0.001 0.000 0.246 85 R C 2.007 178.309 176.300 0.004 0.000 1.146 85 R CA 2.513 58.616 56.100 0.005 0.000 0.962 85 R CB -0.730 29.571 30.300 0.002 0.000 0.863 85 R HN 0.630 nan 8.270 nan 0.000 0.442 86 S N -0.257 115.446 115.700 0.005 0.000 2.440 86 S HA -0.125 4.344 4.470 -0.001 0.000 0.238 86 S C 1.182 175.792 174.600 0.018 0.000 1.010 86 S CA 0.525 58.731 58.200 0.009 0.000 0.972 86 S CB -0.167 63.038 63.200 0.008 0.000 0.774 86 S HN 0.309 nan 8.310 nan 0.000 0.501 90 L N 1.080 122.451 121.223 0.247 0.000 2.360 90 L HA 0.612 4.951 4.340 -0.001 0.000 0.271 90 L C -0.009 177.028 176.870 0.279 0.000 1.057 90 L CA -0.891 54.129 54.840 0.299 0.000 0.803 90 L CB 1.433 43.692 42.059 0.333 0.000 1.207 90 L HN 0.133 nan 8.230 nan 0.000 0.445 91 L N 1.479 122.813 121.223 0.184 0.000 2.333 91 L HA 0.346 4.686 4.340 -0.001 0.000 0.280 91 L C -0.611 176.056 176.870 -0.339 0.000 1.004 91 L CA -0.671 54.141 54.840 -0.047 0.000 0.820 91 L CB 2.014 44.002 42.059 -0.120 0.000 1.247 91 L HN 0.506 nan 8.230 nan 0.000 0.416 92 D N 2.728 122.801 120.400 -0.544 0.000 2.325 92 D HA 0.044 4.684 4.640 -0.001 0.000 0.251 92 D C 0.749 176.792 176.300 -0.428 0.000 1.196 92 D CA -0.166 53.291 54.000 -0.905 0.000 0.866 92 D CB 1.334 41.762 40.800 -0.620 0.000 1.101 92 D HN 0.378 nan 8.370 nan 0.000 0.476 93 I N 3.540 123.895 120.570 -0.358 0.000 2.567 93 I HA -0.202 3.967 4.170 -0.001 0.000 0.257 93 I C 2.041 178.073 176.117 -0.142 0.000 1.184 93 I CA 1.246 62.432 61.300 -0.190 0.000 1.451 93 I CB -0.251 37.678 38.000 -0.117 0.000 1.089 93 I HN 0.466 nan 8.210 nan 0.000 0.441 94 S N -0.857 114.754 115.700 -0.147 0.000 2.603 94 S HA -0.029 4.441 4.470 -0.001 0.000 0.220 94 S C 1.103 175.652 174.600 -0.085 0.000 0.967 94 S CA -0.301 57.845 58.200 -0.089 0.000 0.920 94 S CB -0.520 62.642 63.200 -0.062 0.000 0.773 94 S HN 0.594 nan 8.310 nan 0.000 0.529 95 Q N 2.112 121.843 119.800 -0.116 0.000 2.352 95 Q HA 0.285 4.625 4.340 -0.001 0.000 0.260 95 Q C -2.556 173.392 176.000 -0.087 0.000 0.976 95 Q CA -2.073 53.672 55.803 -0.096 0.000 0.881 95 Q CB 0.370 29.038 28.738 -0.117 0.000 1.235 95 Q HN 0.161 nan 8.270 nan 0.000 0.419 96 P HA -0.120 nan 4.420 nan 0.000 0.265 96 P C 0.381 177.624 177.300 -0.094 0.000 1.187 96 P CA -0.073 62.989 63.100 -0.064 0.000 0.766 96 P CB 0.507 32.181 31.700 -0.044 0.000 0.820 97 L N 7.423 128.581 121.223 -0.109 0.000 1.997 97 L HA -0.149 4.191 4.340 -0.001 0.000 0.216 97 L C -0.825 175.959 176.870 -0.143 0.000 1.074 97 L CA 2.642 57.378 54.840 -0.172 0.000 0.763 97 L CB -2.025 39.914 42.059 -0.199 0.000 0.890 97 L HN 0.436 nan 8.230 nan 0.000 0.434 98 P HA -0.204 nan 4.420 nan 0.000 0.218 98 P C 1.337 178.592 177.300 -0.076 0.000 1.148 98 P CA 1.583 64.639 63.100 -0.075 0.000 0.822 98 P CB -0.101 31.572 31.700 -0.046 0.000 0.784 99 Q N -0.587 119.168 119.800 -0.076 0.000 2.083 99 Q HA -0.017 4.323 4.340 -0.001 0.000 0.198 99 Q C 2.507 178.449 176.000 -0.097 0.000 0.969 99 Q CA 0.860 56.621 55.803 -0.070 0.000 0.838 99 Q CB -0.531 28.173 28.738 -0.056 0.000 0.900 99 Q HN 0.259 nan 8.270 nan 0.000 0.436 100 L N 0.561 121.706 121.223 -0.131 0.000 2.012 100 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 100 L C 2.357 179.114 176.870 -0.188 0.000 1.073 100 L CA 1.175 55.909 54.840 -0.178 0.000 0.748 100 L CB -0.459 41.474 42.059 -0.211 0.000 0.891 100 L HN 0.310 nan 8.230 nan 0.000 0.431 101 L N -0.594 120.531 121.223 -0.163 0.000 2.012 101 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 101 L C 2.903 179.710 176.870 -0.104 0.000 1.073 101 L CA 1.279 56.036 54.840 -0.139 0.000 0.748 101 L CB -0.807 41.183 42.059 -0.114 0.000 0.891 101 L HN 0.267 nan 8.230 nan 0.000 0.431 102 A N -0.229 122.542 122.820 -0.081 0.000 1.892 102 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 102 A C 2.361 179.918 177.584 -0.046 0.000 1.188 102 A CA 2.603 54.610 52.037 -0.051 0.000 0.631 102 A CB -0.999 17.977 19.000 -0.039 0.000 0.822 102 A HN 0.427 nan 8.150 nan 0.000 0.447 103 T N 0.125 114.639 114.554 -0.067 0.000 2.737 103 T HA -0.074 4.276 4.350 -0.001 0.000 0.265 103 T C 1.811 176.471 174.700 -0.066 0.000 1.038 103 T CA 1.492 63.562 62.100 -0.050 0.000 1.144 103 T CB -0.424 68.400 68.868 -0.074 0.000 0.866 103 T HN 0.399 nan 8.240 nan 0.000 0.434 104 I N 0.550 120.992 120.570 -0.213 0.000 2.264 104 I HA -0.153 4.017 4.170 -0.001 0.000 0.248 104 I C 2.167 178.291 176.117 0.010 0.000 1.111 104 I CA 1.338 62.488 61.300 -0.249 0.000 1.382 104 I CB -0.327 37.449 38.000 -0.373 0.000 1.060 104 I HN 0.225 nan 8.210 nan 0.000 0.418 105 I N 0.444 121.005 120.570 -0.014 0.000 2.406 105 I HA -0.223 3.947 4.170 -0.001 0.000 0.249 105 I C 2.505 178.640 176.117 0.030 0.000 1.122 105 I CA 1.183 62.491 61.300 0.013 0.000 1.431 105 I CB -0.272 37.722 38.000 -0.009 0.000 1.087 105 I HN 0.330 nan 8.210 nan 0.000 0.424 106 E N 0.767 120.984 120.200 0.029 0.000 2.427 106 E HA -0.076 4.274 4.350 -0.001 0.000 0.196 106 E C 0.791 177.415 176.600 0.039 0.000 1.028 106 E CA 0.539 56.956 56.400 0.028 0.000 0.864 106 E CB -0.172 29.542 29.700 0.022 0.000 0.813 106 E HN 0.384 nan 8.360 nan 0.000 0.514 107 T N -1.542 113.064 114.554 0.086 0.000 2.859 107 T HA 0.611 4.961 4.350 -0.001 0.000 0.281 107 T C 0.029 174.721 174.700 -0.013 0.000 1.005 107 T CA -0.566 61.575 62.100 0.067 0.000 1.025 107 T CB 1.835 70.835 68.868 0.220 0.000 0.977 107 T HN 0.148 nan 8.240 nan 0.000 0.458 108 A N 3.699 126.389 122.820 -0.216 0.000 3.091 108 A HA 0.426 4.746 4.320 -0.001 0.000 0.264 108 A C -0.068 177.206 177.584 -0.518 0.000 1.673 108 A CA -0.464 51.416 52.037 -0.261 0.000 1.362 108 A CB -0.850 18.015 19.000 -0.225 0.000 1.137 108 A HN 0.877 nan 8.150 nan 0.000 0.617 109 H N -0.322 118.716 119.070 -0.053 0.000 2.768 109 H HA 0.314 4.869 4.556 -0.001 0.000 0.371 109 H C 0.927 176.146 175.328 -0.181 0.000 1.151 109 H CA -0.011 55.898 56.048 -0.233 0.000 1.165 109 H CB 2.134 31.553 29.762 -0.571 0.000 1.722 109 H HN 0.464 nan 8.280 nan 0.000 0.543 110 S N 1.862 117.546 115.700 -0.027 0.000 2.456 110 S HA 0.167 4.636 4.470 -0.001 0.000 0.224 110 S C 0.633 175.244 174.600 0.018 0.000 1.035 110 S CA 0.052 58.269 58.200 0.028 0.000 0.940 110 S CB 0.589 63.797 63.200 0.014 0.000 0.799 110 S HN 0.451 nan 8.310 nan 0.000 0.508 111 R N -0.084 120.301 120.500 -0.191 0.000 2.670 111 R HA 0.653 4.992 4.340 -0.001 0.000 0.289 111 R C -1.953 174.107 176.300 -0.400 0.000 0.965 111 R CA -0.494 55.532 56.100 -0.123 0.000 0.899 111 R CB 1.500 31.739 30.300 -0.101 0.000 1.173 111 R HN 0.216 nan 8.270 nan 0.000 0.456 112 F N 2.195 122.139 119.950 -0.010 0.000 2.562 112 F HA 0.375 4.902 4.527 -0.000 0.000 0.319 112 F C -2.181 173.618 175.800 -0.001 0.000 1.154 112 F CA -2.783 55.213 58.000 -0.007 0.000 0.931 112 F CB 1.915 40.922 39.000 0.012 0.000 1.198 112 F HN 0.262 nan 8.300 nan 0.000 0.444 113 P HA 0.105 nan 4.420 nan 0.000 0.265 113 P C -0.718 176.693 177.300 0.184 0.000 1.193 113 P CA 0.018 63.194 63.100 0.128 0.000 0.765 113 P CB 0.833 32.595 31.700 0.104 0.000 0.823 114 V N 4.820 124.824 119.914 0.150 0.000 2.513 114 V HA 0.485 4.604 4.120 -0.001 0.000 0.299 114 V C -0.277 175.922 176.094 0.176 0.000 1.035 114 V CA -0.374 61.992 62.300 0.109 0.000 0.889 114 V CB 0.993 32.840 31.823 0.041 0.000 0.988 114 V HN 0.502 nan 8.190 nan 0.000 0.440 115 Y N 1.288 121.622 120.300 0.056 0.000 2.630 115 Y HA 0.872 5.422 4.550 -0.000 0.000 0.337 115 Y C -0.474 175.448 175.900 0.037 0.000 1.051 115 Y CA -1.402 56.730 58.100 0.054 0.000 1.121 115 Y CB 1.599 40.090 38.460 0.051 0.000 1.299 115 Y HN 0.595 nan 8.280 nan 0.000 0.498 116 E N 0.656 120.968 120.200 0.186 0.000 2.272 116 E HA 0.301 4.651 4.350 -0.001 0.000 0.269 116 E C -0.956 175.767 176.600 0.204 0.000 0.877 116 E CA -0.323 56.131 56.400 0.089 0.000 0.755 116 E CB 1.191 30.918 29.700 0.046 0.000 1.192 116 E HN 0.851 nan 8.360 nan 0.000 0.422 117 D N 1.127 121.628 120.400 0.168 0.000 4.137 117 D HA -0.231 4.408 4.640 -0.001 0.000 0.214 117 D C -0.200 176.221 176.300 0.202 0.000 1.236 117 D CA 2.014 56.105 54.000 0.152 0.000 2.360 117 D CB -0.585 40.269 40.800 0.090 0.000 1.205 117 D HN 0.559 nan 8.370 nan 0.000 0.406 118 D N -0.451 120.066 120.400 0.194 0.000 2.649 118 D HA 0.375 5.014 4.640 -0.001 0.000 0.249 118 D C 0.818 177.046 176.300 -0.120 0.000 1.112 118 D CA -0.451 53.573 54.000 0.039 0.000 0.850 118 D CB 1.134 41.945 40.800 0.017 0.000 1.399 118 D HN -0.004 nan 8.370 nan 0.000 0.503 119 R N 1.565 121.771 120.500 -0.490 0.000 2.200 119 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 119 R C 0.891 176.989 176.300 -0.336 0.000 1.127 119 R CA 1.117 56.695 56.100 -0.871 0.000 0.989 119 R CB 0.209 30.107 30.300 -0.670 0.000 0.869 119 R HN 0.440 nan 8.270 nan 0.000 0.459 120 D N 0.070 120.370 120.400 -0.168 0.000 2.219 120 D HA -0.117 4.523 4.640 -0.001 0.000 0.205 120 D C 0.334 176.622 176.300 -0.020 0.000 0.970 120 D CA 0.936 54.892 54.000 -0.073 0.000 0.851 120 D CB -0.253 40.512 40.800 -0.059 0.000 0.943 120 D HN 0.058 nan 8.370 nan 0.000 0.488 121 N N 1.177 119.887 118.700 0.016 0.000 3.298 121 N HA 0.007 4.746 4.740 -0.001 0.000 0.292 121 N C -0.758 174.850 175.510 0.163 0.000 1.271 121 N CA -0.190 52.902 53.050 0.071 0.000 1.184 121 N CB -0.270 38.265 38.487 0.080 0.000 1.452 121 N HN -0.137 nan 8.380 nan 0.000 0.534 122 I N 3.353 124.034 120.570 0.185 0.000 2.517 122 I HA 0.008 4.178 4.170 -0.001 0.000 0.285 122 I C 1.509 177.814 176.117 0.313 0.000 1.106 122 I CA 0.119 61.586 61.300 0.278 0.000 1.402 122 I CB 0.252 38.458 38.000 0.344 0.000 1.399 122 I HN 0.462 nan 8.210 nan 0.000 0.535 123 I N 2.713 123.424 120.570 0.235 0.000 4.154 123 I HA 0.615 4.785 4.170 -0.001 0.000 0.334 123 I C 0.683 176.891 176.117 0.150 0.000 1.371 123 I CA -0.072 61.345 61.300 0.194 0.000 1.110 123 I CB 0.662 38.736 38.000 0.124 0.000 1.085 123 I HN 0.570 nan 8.210 nan 0.000 0.398 124 G N 1.508 110.381 108.800 0.121 0.000 2.333 124 G HA2 0.344 4.304 3.960 -0.001 0.000 0.288 124 G HA3 0.344 4.304 3.960 -0.001 0.000 0.288 124 G C -1.912 173.010 174.900 0.036 0.000 1.286 124 G CA -0.650 44.479 45.100 0.049 0.000 0.865 124 G HN -0.019 nan 8.290 nan 0.000 0.506 125 I N 0.483 121.064 120.570 0.018 0.000 2.509 125 I HA 0.588 4.757 4.170 -0.001 0.000 0.293 125 I C -0.852 175.296 176.117 0.052 0.000 1.020 125 I CA -0.794 60.525 61.300 0.031 0.000 1.088 125 I CB 1.329 39.326 38.000 -0.006 0.000 1.267 125 I HN 0.528 nan 8.210 nan 0.000 0.430 126 L N 6.599 127.881 121.223 0.097 0.000 2.313 126 L HA 0.531 4.871 4.340 -0.001 0.000 0.283 126 L C -0.967 175.998 176.870 0.158 0.000 1.013 126 L CA -0.508 54.391 54.840 0.099 0.000 0.816 126 L CB 1.508 43.608 42.059 0.069 0.000 1.236 126 L HN 0.468 nan 8.230 nan 0.000 0.419 127 L N 5.275 126.561 121.223 0.104 0.000 2.281 127 L HA 0.487 4.826 4.340 -0.001 0.000 0.285 127 L C 1.341 178.286 176.870 0.125 0.000 1.074 127 L CA 0.676 55.582 54.840 0.111 0.000 0.817 127 L CB 1.217 43.308 42.059 0.054 0.000 1.168 127 L HN 0.873 nan 8.230 nan 0.000 0.434 128 A N 5.526 128.465 122.820 0.199 0.000 1.927 128 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 128 A C 1.967 179.595 177.584 0.075 0.000 1.185 128 A CA 2.200 54.330 52.037 0.154 0.000 0.639 128 A CB -0.652 18.498 19.000 0.249 0.000 0.820 128 A HN 0.908 nan 8.150 nan 0.000 0.451 129 K N -1.071 119.372 120.400 0.070 0.000 2.362 129 K HA -0.134 4.186 4.320 -0.001 0.000 0.200 129 K C 0.633 177.257 176.600 0.039 0.000 1.046 129 K CA 1.470 57.785 56.287 0.046 0.000 0.952 129 K CB -0.279 32.243 32.500 0.038 0.000 0.753 129 K HN 0.255 nan 8.250 nan 0.000 0.466 130 D N 1.490 121.915 120.400 0.041 0.000 2.264 130 D HA -0.055 4.584 4.640 -0.001 0.000 0.208 130 D C 1.799 178.127 176.300 0.047 0.000 0.966 130 D CA 0.649 54.673 54.000 0.039 0.000 0.864 130 D CB -0.011 40.811 40.800 0.036 0.000 0.933 130 D HN 0.235 nan 8.370 nan 0.000 0.499 131 L N 0.334 121.577 121.223 0.034 0.000 2.353 131 L HA -0.089 4.251 4.340 -0.001 0.000 0.220 131 L C 2.260 179.172 176.870 0.071 0.000 1.133 131 L CA 0.246 55.106 54.840 0.033 0.000 0.798 131 L CB -0.144 41.891 42.059 -0.041 0.000 0.922 131 L HN 0.060 nan 8.230 nan 0.000 0.445 132 L N -0.723 120.532 121.223 0.054 0.000 2.187 132 L HA -0.242 4.098 4.340 -0.001 0.000 0.213 132 L C 2.612 179.523 176.870 0.069 0.000 1.100 132 L CA 1.100 55.973 54.840 0.055 0.000 0.765 132 L CB -0.525 41.556 42.059 0.036 0.000 0.904 132 L HN 0.265 nan 8.230 nan 0.000 0.437 133 R N -1.259 119.284 120.500 0.071 0.000 2.170 133 R HA -0.182 4.158 4.340 -0.001 0.000 0.242 133 R C 0.849 177.193 176.300 0.073 0.000 1.145 133 R CA 0.888 57.024 56.100 0.060 0.000 0.984 133 R CB -0.414 29.917 30.300 0.053 0.000 0.869 133 R HN 0.164 nan 8.270 nan 0.000 0.455 137 E N 1.686 121.811 120.200 -0.124 0.000 2.873 137 E HA 0.231 4.581 4.350 -0.001 0.000 0.232 137 E C -2.041 174.308 176.600 -0.419 0.000 1.123 137 E CA -1.401 54.882 56.400 -0.195 0.000 0.809 137 E CB 1.247 30.854 29.700 -0.155 0.000 1.366 137 E HN 0.005 nan 8.360 nan 0.000 0.400 138 P HA -0.121 nan 4.420 nan 0.000 0.223 138 P C 0.634 177.476 177.300 -0.763 0.000 1.151 138 P CA 0.673 63.372 63.100 -0.668 0.000 0.787 138 P CB 0.403 31.975 31.700 -0.212 0.000 0.788 139 A N -0.396 122.182 122.820 -0.404 0.000 2.415 139 A HA 0.248 4.568 4.320 -0.001 0.000 0.248 139 A C 0.857 178.325 177.584 -0.192 0.000 1.299 139 A CA -0.375 51.527 52.037 -0.225 0.000 0.899 139 A CB -1.265 17.668 19.000 -0.113 0.000 0.997 139 A HN 0.179 nan 8.150 nan 0.000 0.506 140 L N -2.396 118.643 121.223 -0.307 0.000 2.483 140 L HA 0.363 4.703 4.340 -0.001 0.000 0.275 140 L C 0.016 176.899 176.870 0.021 0.000 1.220 140 L CA -0.488 54.280 54.840 -0.121 0.000 0.833 140 L CB 0.041 42.035 42.059 -0.108 0.000 1.102 140 L HN 0.086 nan 8.230 nan 0.000 0.490 141 D N 1.780 122.199 120.400 0.031 0.000 2.358 141 D HA 0.086 4.725 4.640 -0.001 0.000 0.258 141 D C 1.185 177.538 176.300 0.089 0.000 1.223 141 D CA -0.150 53.884 54.000 0.057 0.000 0.886 141 D CB 0.772 41.590 40.800 0.030 0.000 1.120 141 D HN 0.569 nan 8.370 nan 0.000 0.482 142 I N 4.108 124.750 120.570 0.120 0.000 2.361 142 I HA -0.225 3.945 4.170 -0.001 0.000 0.251 142 I C 2.143 178.284 176.117 0.041 0.000 1.133 142 I CA 0.828 62.185 61.300 0.095 0.000 1.413 142 I CB -0.338 37.676 38.000 0.023 0.000 1.073 142 I HN 0.416 nan 8.210 nan 0.000 0.424 143 R N 0.876 121.394 120.500 0.030 0.000 2.127 143 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 143 R C 2.407 178.721 176.300 0.024 0.000 1.134 143 R CA 1.691 57.802 56.100 0.019 0.000 0.975 143 R CB -0.399 29.911 30.300 0.016 0.000 0.865 143 R HN 0.471 nan 8.270 nan 0.000 0.447 144 S N 0.522 116.239 115.700 0.030 0.000 2.474 144 S HA -0.039 4.430 4.470 -0.001 0.000 0.235 144 S C 1.793 176.409 174.600 0.027 0.000 0.997 144 S CA 0.776 58.991 58.200 0.026 0.000 0.949 144 S CB -0.165 63.049 63.200 0.023 0.000 0.766 144 S HN 0.267 nan 8.310 nan 0.000 0.517 145 L N 1.223 122.466 121.223 0.033 0.000 2.446 145 L HA 0.245 4.585 4.340 -0.001 0.000 0.219 145 L C 0.407 177.292 176.870 0.025 0.000 1.116 145 L CA -0.149 54.710 54.840 0.032 0.000 0.844 145 L CB -0.205 41.879 42.059 0.041 0.000 0.970 145 L HN 0.173 nan 8.230 nan 0.000 0.457 146 V N 1.264 121.192 119.914 0.023 0.000 2.637 146 V HA 0.044 4.163 4.120 -0.001 0.000 0.296 146 V C 0.447 176.553 176.094 0.021 0.000 1.046 146 V CA -0.013 62.301 62.300 0.023 0.000 1.066 146 V CB 0.785 32.622 31.823 0.023 0.000 0.968 146 V HN 0.300 nan 8.190 nan 0.000 0.483 147 R N 4.968 125.478 120.500 0.017 0.000 2.668 147 R HA 0.491 4.831 4.340 -0.001 0.000 0.279 147 R C -2.650 173.652 176.300 0.004 0.000 0.976 147 R CA -1.878 54.227 56.100 0.008 0.000 0.978 147 R CB 0.986 31.285 30.300 -0.002 0.000 1.133 147 R HN 0.431 nan 8.270 nan 0.000 0.484 148 P HA 0.040 nan 4.420 nan 0.000 0.269 148 P C -1.011 176.257 177.300 -0.052 0.000 1.209 148 P CA -0.095 63.007 63.100 0.003 0.000 0.776 148 P CB 0.763 32.473 31.700 0.016 0.000 0.876 149 A N 2.433 125.186 122.820 -0.112 0.000 2.279 149 A HA 0.540 4.860 4.320 -0.001 0.000 0.303 149 A C -0.503 176.833 177.584 -0.413 0.000 1.108 149 A CA -0.502 51.335 52.037 -0.333 0.000 0.830 149 A CB 0.507 19.139 19.000 -0.612 0.000 1.106 149 A HN 0.354 nan 8.150 nan 0.000 0.493 150 V N 1.088 120.753 119.914 -0.415 0.000 2.435 150 V HA 0.454 4.574 4.120 -0.001 0.000 0.290 150 V C -1.134 174.694 176.094 -0.442 0.000 1.030 150 V CA -0.134 61.987 62.300 -0.299 0.000 0.881 150 V CB 0.794 32.565 31.823 -0.087 0.000 0.983 150 V HN 0.636 nan 8.190 nan 0.000 0.445 151 F N 5.612 125.577 119.950 0.024 0.000 2.402 151 F HA 0.688 5.215 4.527 -0.001 0.000 0.355 151 F C 0.223 176.023 175.800 0.000 0.000 1.123 151 F CA -0.674 57.335 58.000 0.016 0.000 1.021 151 F CB 1.314 40.322 39.000 0.014 0.000 1.160 151 F HN 0.417 nan 8.300 nan 0.000 0.451 152 I N 1.555 122.209 120.570 0.140 0.000 2.693 152 I HA 0.754 4.923 4.170 -0.001 0.000 0.303 152 I C -2.800 173.349 176.117 0.053 0.000 1.025 152 I CA -2.856 58.479 61.300 0.058 0.000 1.086 152 I CB 2.355 40.345 38.000 -0.017 0.000 1.268 152 I HN 0.166 nan 8.210 nan 0.000 0.440 153 P HA 0.145 nan 4.420 nan 0.000 0.278 153 P C -0.060 177.245 177.300 0.008 0.000 1.238 153 P CA -0.147 62.964 63.100 0.018 0.000 0.794 153 P CB 0.823 32.528 31.700 0.007 0.000 0.955 154 E N 1.126 121.333 120.200 0.012 0.000 2.338 154 E HA -0.109 4.241 4.350 -0.001 0.000 0.197 154 E C 1.176 177.775 176.600 -0.001 0.000 1.007 154 E CA 0.889 57.294 56.400 0.008 0.000 0.849 154 E CB -0.599 29.108 29.700 0.011 0.000 0.774 154 E HN 0.238 nan 8.360 nan 0.000 0.506 155 V N -0.729 119.183 119.914 -0.003 0.000 3.461 155 V HA 0.050 4.170 4.120 -0.001 0.000 0.267 155 V C 1.137 177.223 176.094 -0.014 0.000 1.186 155 V CA 0.092 62.388 62.300 -0.007 0.000 1.154 155 V CB -0.889 30.930 31.823 -0.006 0.000 0.802 155 V HN 0.091 nan 8.190 nan 0.000 0.474 156 K N 1.668 122.056 120.400 -0.020 0.000 2.489 156 K HA 0.052 4.372 4.320 -0.001 0.000 0.278 156 K C 0.222 176.802 176.600 -0.034 0.000 1.000 156 K CA -0.191 56.076 56.287 -0.034 0.000 1.012 156 K CB 0.356 32.824 32.500 -0.054 0.000 0.903 156 K HN 0.342 nan 8.250 nan 0.000 0.485 157 R N 3.464 123.944 120.500 -0.034 0.000 2.490 157 R HA 0.090 4.430 4.340 -0.001 0.000 0.280 157 R C 1.165 177.443 176.300 -0.036 0.000 1.077 157 R CA 0.064 56.147 56.100 -0.028 0.000 1.065 157 R CB 0.392 30.678 30.300 -0.023 0.000 1.003 157 R HN 0.677 nan 8.270 nan 0.000 0.470 158 L N 1.864 123.073 121.223 -0.023 0.000 2.042 158 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 158 L C 1.240 178.098 176.870 -0.020 0.000 1.076 158 L CA 1.278 56.107 54.840 -0.019 0.000 0.749 158 L CB -0.356 41.702 42.059 -0.002 0.000 0.893 158 L HN 0.631 nan 8.230 nan 0.000 0.432 159 N N -0.245 118.445 118.700 -0.017 0.000 2.188 159 N HA -0.126 4.613 4.740 -0.001 0.000 0.184 159 N C 1.883 177.379 175.510 -0.025 0.000 1.018 159 N CA 0.956 53.997 53.050 -0.014 0.000 0.858 159 N CB -0.445 38.036 38.487 -0.010 0.000 0.989 159 N HN 0.065 nan 8.380 nan 0.000 0.426 160 V N 1.104 120.996 119.914 -0.037 0.000 2.295 160 V HA -0.182 3.938 4.120 -0.001 0.000 0.246 160 V C 2.313 178.355 176.094 -0.088 0.000 1.049 160 V CA 1.132 63.401 62.300 -0.052 0.000 1.024 160 V CB -0.565 31.227 31.823 -0.051 0.000 0.648 160 V HN 0.219 nan 8.190 nan 0.000 0.447 161 L N -0.483 120.665 121.223 -0.126 0.000 2.046 161 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 161 L C 2.177 178.936 176.870 -0.185 0.000 1.077 161 L CA 1.739 56.426 54.840 -0.255 0.000 0.747 161 L CB -0.657 41.230 42.059 -0.287 0.000 0.896 161 L HN 0.231 nan 8.230 nan 0.000 0.432 162 L N -0.792 120.408 121.223 -0.037 0.000 2.017 162 L HA -0.278 4.061 4.340 -0.001 0.000 0.208 162 L C 2.797 179.698 176.870 0.052 0.000 1.073 162 L CA 1.750 56.624 54.840 0.057 0.000 0.745 162 L CB -0.288 41.793 42.059 0.038 0.000 0.894 162 L HN 0.326 nan 8.230 nan 0.000 0.432 163 R N 0.012 120.519 120.500 0.012 0.000 2.083 163 R HA -0.227 4.112 4.340 -0.001 0.000 0.237 163 R C 2.137 178.454 176.300 0.028 0.000 1.137 163 R CA 2.142 58.252 56.100 0.017 0.000 0.951 163 R CB -0.107 30.192 30.300 -0.002 0.000 0.851 163 R HN 0.467 nan 8.270 nan 0.000 0.434 164 E N -0.930 119.259 120.200 -0.019 0.000 2.072 164 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 164 E C 1.843 178.495 176.600 0.086 0.000 0.985 164 E CA 1.129 57.514 56.400 -0.025 0.000 0.801 164 E CB -0.134 29.490 29.700 -0.127 0.000 0.750 164 E HN 0.243 nan 8.360 nan 0.000 0.452 165 F N 1.229 121.204 119.950 0.041 0.000 2.134 165 F HA -0.090 4.436 4.527 -0.000 0.000 0.299 165 F C 2.337 178.215 175.800 0.129 0.000 1.097 165 F CA 1.092 59.150 58.000 0.096 0.000 1.264 165 F CB -0.457 38.555 39.000 0.019 0.000 1.001 165 F HN -0.116 nan 8.300 nan 0.000 0.479 166 R N -0.274 120.370 120.500 0.239 0.000 2.105 166 R HA -0.108 4.231 4.340 -0.001 0.000 0.239 166 R C 2.050 178.443 176.300 0.154 0.000 1.135 166 R CA 1.250 57.441 56.100 0.150 0.000 0.967 166 R CB -0.651 29.697 30.300 0.079 0.000 0.861 166 R HN 0.196 nan 8.270 nan 0.000 0.442 167 A N -0.070 122.827 122.820 0.129 0.000 2.252 167 A HA 0.053 4.372 4.320 -0.001 0.000 0.207 167 A C 0.541 178.184 177.584 0.099 0.000 1.194 167 A CA 0.346 52.438 52.037 0.091 0.000 0.809 167 A CB 0.055 19.090 19.000 0.059 0.000 0.814 167 A HN 0.184 nan 8.150 nan 0.000 0.482 168 S N -2.132 113.659 115.700 0.152 0.000 2.588 168 S HA 0.549 5.019 4.470 -0.001 0.000 0.275 168 S C 0.566 175.182 174.600 0.026 0.000 1.130 168 S CA -0.688 57.576 58.200 0.108 0.000 0.855 168 S CB 1.263 64.556 63.200 0.155 0.000 1.116 168 S HN 0.354 nan 8.310 nan 0.000 0.472 169 R N 0.880 121.329 120.500 -0.085 0.000 2.173 169 R HA 0.171 4.511 4.340 -0.001 0.000 0.208 169 R C 0.097 176.126 176.300 -0.451 0.000 1.035 169 R CA 0.319 56.266 56.100 -0.256 0.000 1.004 169 R CB -0.130 30.085 30.300 -0.140 0.000 0.917 169 R HN 0.569 nan 8.270 nan 0.000 0.462 170 N N 0.715 119.281 118.700 -0.222 0.000 2.430 170 N HA -0.016 4.724 4.740 -0.001 0.000 0.265 170 N C -0.554 174.896 175.510 -0.100 0.000 1.100 170 N CA 0.398 53.352 53.050 -0.161 0.000 0.961 170 N CB 0.518 38.992 38.487 -0.021 0.000 1.075 170 N HN 0.198 nan 8.380 nan 0.000 0.478 171 H N 2.413 121.353 119.070 -0.217 0.000 2.528 171 H HA 0.274 4.830 4.556 -0.000 0.000 0.282 171 H C -0.564 174.309 175.328 -0.757 0.000 1.097 171 H CA -0.377 55.256 56.048 -0.691 0.000 1.121 171 H CB 0.761 30.207 29.762 -0.527 0.000 1.590 171 H HN 0.304 nan 8.280 nan 0.000 0.553 172 L N 1.251 122.371 121.223 -0.170 0.000 2.385 172 L HA 0.777 5.117 4.340 -0.001 0.000 0.273 172 L C -1.312 175.633 176.870 0.125 0.000 0.990 172 L CA -0.747 54.064 54.840 -0.047 0.000 0.821 172 L CB 1.422 43.434 42.059 -0.080 0.000 1.279 172 L HN 0.022 nan 8.230 nan 0.000 0.412 173 A N 5.321 128.264 122.820 0.205 0.000 2.401 173 A HA 0.755 5.074 4.320 -0.001 0.000 0.310 173 A C -1.058 176.543 177.584 0.028 0.000 1.075 173 A CA -0.674 51.429 52.037 0.109 0.000 0.746 173 A CB 1.322 20.410 19.000 0.147 0.000 1.277 173 A HN 0.515 nan 8.150 nan 0.000 0.425 174 I N 1.982 122.516 120.570 -0.060 0.000 2.428 174 I HA 0.324 4.494 4.170 -0.001 0.000 0.289 174 I C -0.055 176.124 176.117 0.104 0.000 1.019 174 I CA -0.357 60.950 61.300 0.013 0.000 1.351 174 I CB 1.055 39.046 38.000 -0.015 0.000 1.412 174 I HN 0.280 nan 8.210 nan 0.000 0.513 175 V N 6.999 126.977 119.914 0.107 0.000 2.435 175 V HA 0.485 4.604 4.120 -0.001 0.000 0.290 175 V C 0.139 176.298 176.094 0.108 0.000 1.030 175 V CA -0.676 61.680 62.300 0.093 0.000 0.881 175 V CB 1.766 33.621 31.823 0.054 0.000 0.983 175 V HN 0.591 nan 8.190 nan 0.000 0.445 176 I N 1.092 121.720 120.570 0.097 0.000 2.474 176 I HA 0.748 4.918 4.170 -0.001 0.000 0.294 176 I C -0.204 175.930 176.117 0.030 0.000 1.005 176 I CA -0.827 60.512 61.300 0.064 0.000 1.113 176 I CB 1.808 39.843 38.000 0.058 0.000 1.289 176 I HN 0.657 nan 8.210 nan 0.000 0.436 177 D N 3.539 123.947 120.400 0.013 0.000 2.433 177 D HA 0.532 5.172 4.640 -0.001 0.000 0.255 177 D C 0.331 176.630 176.300 -0.002 0.000 1.226 177 D CA -0.183 53.820 54.000 0.005 0.000 1.015 177 D CB 0.423 41.223 40.800 0.001 0.000 1.091 177 D HN 0.832 nan 8.370 nan 0.000 0.527 181 G N -0.636 108.135 108.800 -0.048 0.000 2.483 181 G HA2 0.474 4.434 3.960 -0.001 0.000 0.248 181 G HA3 0.474 4.434 3.960 -0.001 0.000 0.248 181 G C 0.192 175.083 174.900 -0.016 0.000 1.248 181 G CA -0.429 44.648 45.100 -0.039 0.000 0.838 181 G HN 0.495 nan 8.290 nan 0.000 0.566 182 I N 1.776 122.344 120.570 -0.004 0.000 2.533 182 I HA 0.038 4.208 4.170 -0.001 0.000 0.284 182 I C 1.409 177.541 176.117 0.025 0.000 1.109 182 I CA 0.125 61.447 61.300 0.037 0.000 1.412 182 I CB 0.817 38.848 38.000 0.051 0.000 1.396 182 I HN 0.572 nan 8.210 nan 0.000 0.543 183 S N 3.379 119.100 115.700 0.035 0.000 2.526 183 S HA 0.532 5.002 4.470 -0.001 0.000 0.220 183 S C 0.660 175.274 174.600 0.024 0.000 1.017 183 S CA 0.211 58.424 58.200 0.022 0.000 0.930 183 S CB 0.929 64.140 63.200 0.018 0.000 0.856 183 S HN 0.936 nan 8.310 nan 0.000 0.497 184 G N 0.877 109.698 108.800 0.035 0.000 2.344 184 G HA2 0.419 4.379 3.960 -0.001 0.000 0.282 184 G HA3 0.419 4.379 3.960 -0.001 0.000 0.282 184 G C -2.237 172.683 174.900 0.033 0.000 1.281 184 G CA -0.327 44.789 45.100 0.027 0.000 0.877 184 G HN 0.996 nan 8.290 nan 0.000 0.494 185 L N -2.410 118.823 121.223 0.017 0.000 2.415 185 L HA 1.001 5.341 4.340 -0.001 0.000 0.256 185 L C -0.977 175.907 176.870 0.023 0.000 1.010 185 L CA -1.355 53.494 54.840 0.015 0.000 0.826 185 L CB 1.760 43.807 42.059 -0.020 0.000 1.405 185 L HN 1.303 nan 8.230 nan 0.000 0.410 186 V N 0.435 120.383 119.914 0.058 0.000 2.932 186 V HA 0.853 4.972 4.120 -0.001 0.000 0.307 186 V C -0.354 175.821 176.094 0.135 0.000 1.147 186 V CA 0.709 63.067 62.300 0.097 0.000 0.951 186 V CB 2.542 34.442 31.823 0.128 0.000 1.031 186 V HN 1.353 nan 8.190 nan 0.000 0.426 190 D N 1.285 121.673 120.400 -0.021 0.000 2.097 190 D HA -0.115 4.525 4.640 -0.001 0.000 0.195 190 D C 1.991 178.306 176.300 0.025 0.000 0.989 190 D CA 1.769 55.774 54.000 0.009 0.000 0.827 190 D CB 0.009 40.824 40.800 0.025 0.000 0.966 190 D HN 0.129 nan 8.370 nan 0.000 0.456 191 V N 1.432 121.378 119.914 0.053 0.000 2.295 191 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 191 V C 2.735 178.846 176.094 0.029 0.000 1.049 191 V CA 1.236 63.574 62.300 0.064 0.000 1.024 191 V CB -0.568 31.336 31.823 0.135 0.000 0.648 191 V HN 0.173 nan 8.190 nan 0.000 0.447 192 L N -0.425 120.804 121.223 0.010 0.000 2.046 192 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 192 L C 2.599 179.466 176.870 -0.005 0.000 1.077 192 L CA 1.780 56.617 54.840 -0.006 0.000 0.747 192 L CB -0.710 41.333 42.059 -0.027 0.000 0.896 192 L HN 0.383 nan 8.230 nan 0.000 0.432 193 E N -0.347 119.850 120.200 -0.006 0.000 2.058 193 E HA -0.312 4.038 4.350 -0.001 0.000 0.194 193 E C 2.167 178.767 176.600 0.001 0.000 0.997 193 E CA 1.447 57.845 56.400 -0.004 0.000 0.801 193 E CB -0.067 29.631 29.700 -0.004 0.000 0.746 193 E HN 0.327 nan 8.360 nan 0.000 0.450 194 Q N 1.016 120.819 119.800 0.006 0.000 2.050 194 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 194 Q C 1.910 177.913 176.000 0.005 0.000 0.980 194 Q CA 1.478 57.285 55.803 0.007 0.000 0.840 194 Q CB -0.209 28.536 28.738 0.011 0.000 0.898 194 Q HN 0.330 nan 8.270 nan 0.000 0.424 195 I N -0.676 119.898 120.570 0.005 0.000 2.286 195 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 195 I C 2.014 178.131 176.117 0.001 0.000 1.115 195 I CA 0.764 62.066 61.300 0.003 0.000 1.392 195 I CB -0.257 37.746 38.000 0.004 0.000 1.065 195 I HN 0.056 nan 8.210 nan 0.000 0.418 196 V N 1.054 120.967 119.914 -0.001 0.000 2.427 196 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 196 V C 2.566 178.659 176.094 -0.001 0.000 1.051 196 V CA 2.096 64.395 62.300 -0.002 0.000 1.048 196 V CB -1.327 30.493 31.823 -0.004 0.000 0.666 196 V HN 0.574 nan 8.190 nan 0.000 0.456 197 G N -0.532 108.268 108.800 -0.000 0.000 2.471 197 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.219 197 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.219 197 G C 0.986 175.887 174.900 0.000 0.000 1.125 197 G CA 0.711 45.811 45.100 0.000 0.000 0.775 197 G HN 0.512 nan 8.290 nan 0.000 0.548 198 D N 0.193 120.593 120.400 0.001 0.000 2.328 198 D HA 0.176 4.816 4.640 -0.001 0.000 0.226 198 D C 1.340 177.640 176.300 0.000 0.000 1.066 198 D CA -0.205 53.796 54.000 0.001 0.000 0.861 198 D CB 0.433 41.233 40.800 0.001 0.000 0.912 198 D HN 0.303 nan 8.370 nan 0.000 0.521 199 I N 0.000 120.570 120.570 -0.000 0.000 2.984 199 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 199 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 199 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 199 I HN 0.000 nan 8.210 nan 0.000 0.494