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 2r92_1_F DATA FIRST_RESID 68 DATA SEQUENCE TLKEKAIPKD QRATTPYMTK YERARILGTR ALQISMNAPV FVDLEGETDP DATA SEQUENCE LRIAMKELAE KKIPLVIRRY LPDGSFEDWS VEELIVDL 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 68 T HA 0.000 nan 4.350 nan 0.000 0.228 68 T C 0.000 174.710 174.700 0.017 0.000 1.109 68 T CA 0.000 62.107 62.100 0.011 0.000 1.349 68 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 69 L N 1.333 122.565 121.223 0.015 0.000 0.652 69 L HA 0.028 4.368 4.340 -0.000 0.000 0.356 69 L C 0.242 177.109 176.870 -0.004 0.000 1.008 69 L CA 0.877 55.736 54.840 0.030 0.000 1.221 69 L CB -0.352 41.735 42.059 0.046 0.000 0.126 69 L HN 0.284 nan 8.230 nan 0.000 0.111 70 K N 0.961 121.355 120.400 -0.009 0.000 3.507 70 K HA -0.311 4.009 4.320 -0.000 0.000 0.306 70 K C 0.747 177.299 176.600 -0.080 0.000 1.228 70 K CA 2.221 58.486 56.287 -0.036 0.000 1.016 70 K CB -0.611 31.883 32.500 -0.010 0.000 1.305 70 K HN 0.813 nan 8.250 nan 0.000 0.417 71 E N -0.189 119.962 120.200 -0.081 0.000 2.447 71 E HA 0.063 4.413 4.350 -0.000 0.000 0.204 71 E C 1.339 177.859 176.600 -0.133 0.000 0.977 71 E CA 0.005 56.355 56.400 -0.084 0.000 0.950 71 E CB 0.340 30.011 29.700 -0.048 0.000 0.975 71 E HN 0.220 nan 8.360 nan 0.000 0.496 72 K N 0.494 120.785 120.400 -0.181 0.000 2.352 72 K HA 0.199 4.519 4.320 -0.000 0.000 0.194 72 K C 0.401 176.578 176.600 -0.706 0.000 1.038 72 K CA -0.026 56.086 56.287 -0.292 0.000 1.023 72 K CB 0.915 33.322 32.500 -0.154 0.000 0.840 72 K HN -0.099 nan 8.250 nan 0.000 0.519 73 A N 2.025 124.445 122.820 -0.667 0.000 2.252 73 A HA 0.385 4.705 4.320 -0.000 0.000 0.309 73 A C -0.084 177.254 177.584 -0.410 0.000 1.285 73 A CA -0.525 50.992 52.037 -0.866 0.000 0.900 73 A CB 0.007 18.785 19.000 -0.369 0.000 1.157 73 A HN 0.129 nan 8.150 nan 0.000 0.536 74 I N 4.758 125.112 120.570 -0.360 0.000 2.529 74 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 74 I C -1.472 174.573 176.117 -0.121 0.000 1.082 74 I CA -1.561 59.631 61.300 -0.179 0.000 1.406 74 I CB 1.075 39.001 38.000 -0.122 0.000 1.405 74 I HN 0.539 nan 8.210 nan 0.000 0.548 75 P HA -0.003 nan 4.420 nan 0.000 0.268 75 P C 0.005 177.239 177.300 -0.110 0.000 1.208 75 P CA -0.329 62.718 63.100 -0.088 0.000 0.777 75 P CB 0.868 32.524 31.700 -0.074 0.000 0.875 76 K N 0.456 120.783 120.400 -0.123 0.000 2.281 76 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 76 K C 0.933 177.422 176.600 -0.185 0.000 1.046 76 K CA 1.238 57.414 56.287 -0.184 0.000 0.938 76 K CB -0.261 32.140 32.500 -0.164 0.000 0.737 76 K HN 0.491 nan 8.250 nan 0.000 0.458 77 D N -1.053 119.272 120.400 -0.125 0.000 2.478 77 D HA 0.095 4.735 4.640 -0.000 0.000 0.263 77 D C 0.052 176.303 176.300 -0.083 0.000 1.153 77 D CA 0.038 53.978 54.000 -0.100 0.000 1.038 77 D CB 1.016 41.773 40.800 -0.072 0.000 1.120 77 D HN 0.099 nan 8.370 nan 0.000 0.564 78 Q N -1.329 118.437 119.800 -0.056 0.000 2.284 78 Q HA -0.282 4.058 4.340 -0.000 0.000 0.205 78 Q C -0.102 175.883 176.000 -0.023 0.000 0.682 78 Q CA 1.036 56.818 55.803 -0.035 0.000 1.401 78 Q CB -0.904 27.811 28.738 -0.038 0.000 1.643 78 Q HN 0.334 nan 8.270 nan 0.000 0.717 79 R N -0.244 120.227 120.500 -0.050 0.000 2.583 79 R HA 0.128 4.468 4.340 -0.000 0.000 0.274 79 R C 0.888 177.241 176.300 0.088 0.000 0.998 79 R CA 1.184 57.273 56.100 -0.019 0.000 1.081 79 R CB 0.355 30.547 30.300 -0.181 0.000 0.940 79 R HN 0.338 nan 8.270 nan 0.000 0.413 80 A N 2.020 124.941 122.820 0.169 0.000 2.340 80 A HA 0.110 4.430 4.320 -0.000 0.000 0.213 80 A C 0.619 178.329 177.584 0.209 0.000 1.299 80 A CA 0.261 52.397 52.037 0.166 0.000 0.994 80 A CB -0.185 18.873 19.000 0.097 0.000 1.132 80 A HN 0.806 nan 8.150 nan 0.000 0.519 81 T N -0.857 113.870 114.554 0.289 0.000 2.704 81 T HA 0.212 4.562 4.350 -0.000 0.000 0.389 81 T C 0.533 175.275 174.700 0.069 0.000 1.067 81 T CA 0.653 62.848 62.100 0.159 0.000 1.082 81 T CB -0.389 68.546 68.868 0.112 0.000 1.171 81 T HN 0.121 nan 8.240 nan 0.000 0.518 82 T N 2.517 116.991 114.554 -0.132 0.000 2.856 82 T HA 0.350 4.700 4.350 -0.000 0.000 0.292 82 T C -1.527 172.946 174.700 -0.378 0.000 0.980 82 T CA -1.063 60.965 62.100 -0.121 0.000 1.091 82 T CB 1.221 70.056 68.868 -0.055 0.000 0.936 82 T HN 0.445 nan 8.240 nan 0.000 0.503 83 P HA -0.010 nan 4.420 nan 0.000 0.218 83 P C -0.385 176.719 177.300 -0.327 0.000 1.149 83 P CA 0.928 63.913 63.100 -0.193 0.000 0.817 83 P CB 0.068 31.684 31.700 -0.141 0.000 0.785 84 Y N -1.204 119.005 120.300 -0.152 0.000 2.310 84 Y HA 0.318 4.868 4.550 -0.000 0.000 0.326 84 Y C 1.078 176.881 175.900 -0.161 0.000 1.151 84 Y CA -1.216 56.818 58.100 -0.110 0.000 1.195 84 Y CB 0.163 38.587 38.460 -0.060 0.000 1.210 84 Y HN -0.199 nan 8.280 nan 0.000 0.483 85 M N 3.942 123.567 119.600 0.042 0.000 2.246 85 M HA 0.101 4.581 4.480 -0.000 0.000 0.350 85 M C 0.292 176.603 176.300 0.018 0.000 1.406 85 M CA -0.212 55.080 55.300 -0.012 0.000 1.089 85 M CB 0.322 32.929 32.600 0.011 0.000 1.782 85 M HN 0.928 nan 8.290 nan 0.000 0.457 86 T N 2.431 116.989 114.554 0.007 0.000 2.855 86 T HA 0.132 4.482 4.350 -0.000 0.000 0.314 86 T C 1.029 175.770 174.700 0.069 0.000 1.077 86 T CA -0.027 62.112 62.100 0.066 0.000 1.095 86 T CB 0.648 69.586 68.868 0.117 0.000 0.987 86 T HN 0.876 nan 8.240 nan 0.000 0.546 87 K N 0.802 121.233 120.400 0.052 0.000 2.147 87 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 87 K C 1.599 178.106 176.600 -0.155 0.000 1.049 87 K CA 1.415 57.643 56.287 -0.099 0.000 0.936 87 K CB -0.618 31.744 32.500 -0.229 0.000 0.722 87 K HN 0.705 nan 8.250 nan 0.000 0.446 88 Y N 2.259 122.552 120.300 -0.011 0.000 2.293 88 Y HA -0.070 4.480 4.550 -0.000 0.000 0.291 88 Y C 2.162 178.060 175.900 -0.004 0.000 1.137 88 Y CA 1.096 59.192 58.100 -0.007 0.000 1.202 88 Y CB -0.213 38.243 38.460 -0.007 0.000 0.990 88 Y HN 0.181 nan 8.280 nan 0.000 0.537 89 E N 0.375 120.661 120.200 0.143 0.000 2.001 89 E HA -0.245 4.104 4.350 -0.000 0.000 0.193 89 E C 2.255 178.882 176.600 0.046 0.000 0.994 89 E CA 1.318 57.766 56.400 0.079 0.000 0.815 89 E CB -0.307 29.421 29.700 0.046 0.000 0.770 89 E HN 0.412 nan 8.360 nan 0.000 0.453 90 R N 1.524 122.040 120.500 0.026 0.000 2.119 90 R HA -0.217 4.123 4.340 -0.000 0.000 0.246 90 R C 2.155 178.456 176.300 0.002 0.000 1.146 90 R CA 1.915 58.023 56.100 0.013 0.000 0.962 90 R CB -0.615 29.686 30.300 0.003 0.000 0.863 90 R HN 0.161 nan 8.270 nan 0.000 0.442 91 A N 0.917 123.727 122.820 -0.017 0.000 1.883 91 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 91 A C 2.371 179.956 177.584 0.001 0.000 1.186 91 A CA 1.669 53.688 52.037 -0.029 0.000 0.624 91 A CB -0.663 18.292 19.000 -0.075 0.000 0.822 91 A HN 0.507 nan 8.150 nan 0.000 0.444 92 R N -0.423 120.091 120.500 0.024 0.000 2.115 92 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 92 R C 1.893 178.212 176.300 0.032 0.000 1.100 92 R CA 1.214 57.335 56.100 0.034 0.000 0.980 92 R CB -0.343 29.988 30.300 0.053 0.000 0.875 92 R HN 0.583 nan 8.270 nan 0.000 0.445 93 I N 0.694 121.284 120.570 0.033 0.000 2.142 93 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 93 I C 2.173 178.309 176.117 0.030 0.000 1.078 93 I CA 1.205 62.526 61.300 0.035 0.000 1.343 93 I CB -0.331 37.692 38.000 0.038 0.000 1.046 93 I HN 0.183 nan 8.210 nan 0.000 0.405 94 L N 0.719 121.956 121.223 0.023 0.000 2.013 94 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 94 L C 2.692 179.571 176.870 0.015 0.000 1.073 94 L CA 1.844 56.695 54.840 0.017 0.000 0.753 94 L CB -1.144 40.920 42.059 0.008 0.000 0.890 94 L HN 0.355 nan 8.230 nan 0.000 0.432 95 G N -1.213 107.594 108.800 0.013 0.000 2.433 95 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 95 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 95 G C 1.539 176.448 174.900 0.015 0.000 1.186 95 G CA 1.249 46.355 45.100 0.011 0.000 0.779 95 G HN 0.288 nan 8.290 nan 0.000 0.543 96 T N 0.594 115.161 114.554 0.021 0.000 2.635 96 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 96 T C 2.458 177.173 174.700 0.025 0.000 1.040 96 T CA 1.673 63.787 62.100 0.024 0.000 1.156 96 T CB -0.166 68.721 68.868 0.030 0.000 0.863 96 T HN 0.204 nan 8.240 nan 0.000 0.430 97 R N 1.396 121.915 120.500 0.031 0.000 2.096 97 R HA 0.073 4.413 4.340 -0.000 0.000 0.235 97 R C 2.357 178.667 176.300 0.017 0.000 1.127 97 R CA 1.591 57.711 56.100 0.034 0.000 0.968 97 R CB -1.016 29.311 30.300 0.046 0.000 0.861 97 R HN 0.396 nan 8.270 nan 0.000 0.440 98 A N 0.699 123.527 122.820 0.012 0.000 1.835 98 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 98 A C 1.993 179.576 177.584 -0.001 0.000 1.199 98 A CA 1.603 53.641 52.037 0.003 0.000 0.615 98 A CB -1.071 17.931 19.000 0.003 0.000 0.838 98 A HN 0.361 nan 8.150 nan 0.000 0.444 99 L N 0.205 121.430 121.223 0.003 0.000 2.064 99 L HA -0.286 4.054 4.340 -0.000 0.000 0.216 99 L C 2.355 179.225 176.870 -0.000 0.000 1.077 99 L CA 2.624 57.465 54.840 0.002 0.000 0.766 99 L CB -1.137 40.926 42.059 0.006 0.000 0.890 99 L HN 0.583 nan 8.230 nan 0.000 0.435 100 Q N -0.774 119.028 119.800 0.003 0.000 2.083 100 Q HA -0.131 4.209 4.340 -0.000 0.000 0.198 100 Q C 2.349 178.338 176.000 -0.018 0.000 0.969 100 Q CA 1.795 57.598 55.803 -0.001 0.000 0.838 100 Q CB -0.141 28.604 28.738 0.013 0.000 0.900 100 Q HN 0.594 nan 8.270 nan 0.000 0.436 101 I N 1.281 121.836 120.570 -0.024 0.000 2.286 101 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 101 I C 2.498 178.594 176.117 -0.035 0.000 1.115 101 I CA 1.380 62.654 61.300 -0.044 0.000 1.392 101 I CB -0.416 37.559 38.000 -0.043 0.000 1.065 101 I HN 0.221 nan 8.210 nan 0.000 0.418 102 S N 0.430 116.116 115.700 -0.022 0.000 2.453 102 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 102 S C 1.868 176.457 174.600 -0.017 0.000 1.005 102 S CA 0.632 58.821 58.200 -0.018 0.000 0.949 102 S CB -0.203 62.989 63.200 -0.012 0.000 0.774 102 S HN 0.317 nan 8.310 nan 0.000 0.510 103 M N 1.457 121.047 119.600 -0.016 0.000 2.659 103 M HA 0.172 4.652 4.480 -0.000 0.000 0.243 103 M C 0.176 176.465 176.300 -0.019 0.000 1.111 103 M CA 0.474 55.766 55.300 -0.013 0.000 1.070 103 M CB -1.175 31.420 32.600 -0.008 0.000 1.525 103 M HN 0.370 nan 8.290 nan 0.000 0.517 104 N N -0.572 118.111 118.700 -0.028 0.000 2.990 104 N HA -0.094 4.646 4.740 -0.000 0.000 0.247 104 N C -0.202 175.280 175.510 -0.047 0.000 1.096 104 N CA 0.721 53.750 53.050 -0.035 0.000 0.797 104 N CB -1.133 37.339 38.487 -0.025 0.000 1.114 104 N HN 0.423 nan 8.380 nan 0.000 0.549 105 A N 0.584 123.370 122.820 -0.057 0.000 2.296 105 A HA 0.624 4.944 4.320 -0.000 0.000 0.264 105 A C -1.936 175.559 177.584 -0.148 0.000 1.097 105 A CA -0.671 51.321 52.037 -0.075 0.000 0.811 105 A CB 0.044 19.010 19.000 -0.057 0.000 1.072 105 A HN 0.001 nan 8.150 nan 0.000 0.495 106 P HA 0.345 nan 4.420 nan 0.000 0.276 106 P C -1.067 175.812 177.300 -0.701 0.000 1.235 106 P CA -0.120 62.757 63.100 -0.372 0.000 0.772 106 P CB 0.819 32.328 31.700 -0.319 0.000 0.871 107 V N 4.495 124.086 119.914 -0.539 0.000 2.370 107 V HA 0.212 4.332 4.120 -0.000 0.000 0.279 107 V C 0.583 176.389 176.094 -0.481 0.000 1.029 107 V CA -0.097 61.911 62.300 -0.486 0.000 0.870 107 V CB 0.403 32.098 31.823 -0.212 0.000 0.984 107 V HN 0.491 nan 8.190 nan 0.000 0.451 108 F N 3.252 123.205 119.950 0.005 0.000 2.731 108 F HA 0.277 4.804 4.527 -0.000 0.000 0.304 108 F C 0.549 176.352 175.800 0.005 0.000 1.133 108 F CA -0.022 57.981 58.000 0.005 0.000 1.380 108 F CB 0.263 39.267 39.000 0.006 0.000 1.079 108 F HN 0.271 nan 8.300 nan 0.000 0.550 109 V N -1.375 118.595 119.914 0.094 0.000 3.102 109 V HA 0.211 4.331 4.120 -0.000 0.000 0.312 109 V C -0.449 175.663 176.094 0.030 0.000 1.135 109 V CA -1.332 61.010 62.300 0.069 0.000 1.022 109 V CB 2.169 34.026 31.823 0.057 0.000 1.056 109 V HN -0.197 nan 8.190 nan 0.000 0.436 110 D N 2.111 122.527 120.400 0.027 0.000 2.339 110 D HA 0.281 4.921 4.640 -0.000 0.000 0.256 110 D C -0.495 175.808 176.300 0.006 0.000 1.214 110 D CA -0.103 53.905 54.000 0.014 0.000 0.877 110 D CB 1.313 42.122 40.800 0.015 0.000 1.111 110 D HN 0.203 nan 8.370 nan 0.000 0.478 111 L N 3.103 124.324 121.223 -0.004 0.000 2.565 111 L HA 0.020 4.360 4.340 -0.000 0.000 0.275 111 L C 1.520 178.388 176.870 -0.002 0.000 1.137 111 L CA 0.450 55.286 54.840 -0.007 0.000 0.915 111 L CB -0.146 41.904 42.059 -0.015 0.000 1.232 111 L HN 0.311 nan 8.230 nan 0.000 0.473 112 E N 2.842 123.042 120.200 0.001 0.000 2.528 112 E HA 0.161 4.511 4.350 -0.000 0.000 0.237 112 E C 1.263 177.863 176.600 -0.001 0.000 1.408 112 E CA 0.565 56.965 56.400 0.002 0.000 1.571 112 E CB -0.319 29.383 29.700 0.004 0.000 1.395 112 E HN 0.934 nan 8.360 nan 0.000 0.438 113 G N 0.516 109.314 108.800 -0.003 0.000 2.234 113 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.235 113 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.235 113 G C 0.270 175.166 174.900 -0.006 0.000 0.997 113 G CA -0.182 44.915 45.100 -0.004 0.000 0.623 113 G HN 0.357 nan 8.290 nan 0.000 0.514 114 E N 0.638 120.835 120.200 -0.006 0.000 2.521 114 E HA 0.259 4.609 4.350 -0.000 0.000 0.270 114 E C 1.472 178.066 176.600 -0.010 0.000 1.082 114 E CA 1.540 57.936 56.400 -0.007 0.000 0.997 114 E CB 0.515 30.211 29.700 -0.006 0.000 0.990 114 E HN 0.897 nan 8.360 nan 0.000 0.458 115 T N -2.660 111.888 114.554 -0.010 0.000 3.328 115 T HA 0.029 4.379 4.350 -0.000 0.000 0.297 115 T C -0.240 174.453 174.700 -0.012 0.000 0.882 115 T CA -0.527 61.566 62.100 -0.012 0.000 0.906 115 T CB 0.277 69.139 68.868 -0.010 0.000 1.210 115 T HN 0.273 nan 8.240 nan 0.000 0.631 116 D N 2.514 122.907 120.400 -0.010 0.000 2.256 116 D HA 0.322 4.962 4.640 -0.000 0.000 0.240 116 D C -1.551 174.742 176.300 -0.010 0.000 1.062 116 D CA -2.264 51.730 54.000 -0.009 0.000 0.832 116 D CB 2.923 43.719 40.800 -0.007 0.000 1.135 116 D HN -0.082 nan 8.370 nan 0.000 0.484 117 P HA -0.199 nan 4.420 nan 0.000 0.213 117 P C 1.668 178.963 177.300 -0.007 0.000 1.170 117 P CA 0.720 63.813 63.100 -0.013 0.000 0.902 117 P CB 0.262 31.955 31.700 -0.012 0.000 0.789 118 L N -0.979 120.241 121.223 -0.005 0.000 2.456 118 L HA 0.014 4.354 4.340 -0.000 0.000 0.224 118 L C 2.489 179.358 176.870 -0.001 0.000 1.148 118 L CA 1.554 56.393 54.840 -0.002 0.000 0.825 118 L CB -1.038 41.019 42.059 -0.003 0.000 0.937 118 L HN -0.248 nan 8.230 nan 0.000 0.450 119 R N -0.453 120.045 120.500 -0.003 0.000 2.090 119 R HA 0.154 4.494 4.340 -0.000 0.000 0.219 119 R C 2.105 178.405 176.300 0.000 0.000 1.100 119 R CA 1.337 57.436 56.100 -0.002 0.000 0.991 119 R CB -0.286 30.012 30.300 -0.004 0.000 0.893 119 R HN 0.455 nan 8.270 nan 0.000 0.443 120 I N 0.142 120.711 120.570 -0.003 0.000 2.315 120 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 120 I C 2.197 178.318 176.117 0.006 0.000 1.117 120 I CA 1.145 62.444 61.300 -0.003 0.000 1.404 120 I CB -0.376 37.614 38.000 -0.016 0.000 1.071 120 I HN 0.233 nan 8.210 nan 0.000 0.419 121 A N 1.007 123.831 122.820 0.007 0.000 1.877 121 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 121 A C 2.379 179.976 177.584 0.022 0.000 1.186 121 A CA 1.525 53.573 52.037 0.018 0.000 0.620 121 A CB -0.568 18.441 19.000 0.015 0.000 0.822 121 A HN 0.310 nan 8.150 nan 0.000 0.443 122 M N -0.905 118.704 119.600 0.014 0.000 2.202 122 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 122 M C 2.253 178.565 176.300 0.019 0.000 1.063 122 M CA 1.712 57.020 55.300 0.015 0.000 1.097 122 M CB -0.446 32.159 32.600 0.008 0.000 1.382 122 M HN 0.461 nan 8.290 nan 0.000 0.413 123 K N 0.673 121.085 120.400 0.020 0.000 2.007 123 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 123 K C 1.719 178.341 176.600 0.037 0.000 1.047 123 K CA 1.170 57.472 56.287 0.024 0.000 0.937 123 K CB 0.022 32.533 32.500 0.019 0.000 0.718 123 K HN 0.330 nan 8.250 nan 0.000 0.438 124 E N 0.803 121.031 120.200 0.047 0.000 2.086 124 E HA -0.243 4.107 4.350 -0.000 0.000 0.200 124 E C 1.952 178.591 176.600 0.065 0.000 1.012 124 E CA 1.346 57.791 56.400 0.075 0.000 0.812 124 E CB -0.191 29.570 29.700 0.101 0.000 0.743 124 E HN 0.176 nan 8.360 nan 0.000 0.453 125 L N 0.280 121.534 121.223 0.051 0.000 2.362 125 L HA -0.035 4.305 4.340 -0.000 0.000 0.219 125 L C 1.914 178.806 176.870 0.036 0.000 1.134 125 L CA 1.587 56.452 54.840 0.043 0.000 0.807 125 L CB -0.126 41.954 42.059 0.036 0.000 0.927 125 L HN -0.006 nan 8.230 nan 0.000 0.447 126 A N -1.229 121.611 122.820 0.033 0.000 2.195 126 A HA 0.104 4.424 4.320 -0.000 0.000 0.210 126 A C 1.641 179.242 177.584 0.028 0.000 1.165 126 A CA 0.529 52.582 52.037 0.028 0.000 0.806 126 A CB -0.218 18.796 19.000 0.023 0.000 0.847 126 A HN 0.577 nan 8.150 nan 0.000 0.482 127 E N -0.377 119.843 120.200 0.033 0.000 2.651 127 E HA 0.167 4.517 4.350 -0.000 0.000 0.208 127 E C -0.445 176.174 176.600 0.031 0.000 0.997 127 E CA -0.407 56.011 56.400 0.031 0.000 1.020 127 E CB 0.144 29.867 29.700 0.037 0.000 1.052 127 E HN 0.392 nan 8.360 nan 0.000 0.465 128 K N 1.375 121.794 120.400 0.032 0.000 2.938 128 K HA -0.242 4.078 4.320 -0.000 0.000 0.250 128 K C -0.305 176.310 176.600 0.024 0.000 0.939 128 K CA 0.748 57.053 56.287 0.029 0.000 0.694 128 K CB -0.747 31.767 32.500 0.023 0.000 1.267 128 K HN 0.125 nan 8.250 nan 0.000 0.483 129 K N 0.892 121.316 120.400 0.040 0.000 3.127 129 K HA 0.238 4.558 4.320 -0.000 0.000 0.236 129 K C -0.242 176.402 176.600 0.074 0.000 1.271 129 K CA 0.018 56.326 56.287 0.035 0.000 1.224 129 K CB 0.257 32.803 32.500 0.076 0.000 1.482 129 K HN 0.196 nan 8.250 nan 0.000 0.435 130 I N 2.807 123.407 120.570 0.049 0.000 2.382 130 I HA 0.161 4.331 4.170 -0.000 0.000 0.285 130 I C -1.624 174.504 176.117 0.019 0.000 1.007 130 I CA -2.302 59.048 61.300 0.084 0.000 1.142 130 I CB 1.795 39.843 38.000 0.081 0.000 1.289 130 I HN 0.021 nan 8.210 nan 0.000 0.453 131 P HA 0.028 nan 4.420 nan 0.000 0.299 131 P C -0.301 176.999 177.300 -0.000 0.000 1.515 131 P CA 0.652 63.711 63.100 -0.067 0.000 0.770 131 P CB -0.079 31.543 31.700 -0.130 0.000 1.614 132 L N -0.504 120.734 121.223 0.025 0.000 2.332 132 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 132 L C 0.122 177.014 176.870 0.036 0.000 1.016 132 L CA -1.267 53.593 54.840 0.034 0.000 0.809 132 L CB 2.246 44.334 42.059 0.048 0.000 1.280 132 L HN -0.320 nan 8.230 nan 0.000 0.447 133 V N 2.503 122.440 119.914 0.037 0.000 2.525 133 V HA 0.380 4.500 4.120 -0.000 0.000 0.299 133 V C -0.103 176.024 176.094 0.056 0.000 1.034 133 V CA -0.352 61.978 62.300 0.050 0.000 0.863 133 V CB 2.211 34.049 31.823 0.025 0.000 0.999 133 V HN 0.492 nan 8.190 nan 0.000 0.423 134 I N 4.883 125.511 120.570 0.095 0.000 2.337 134 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 134 I C 0.593 176.771 176.117 0.101 0.000 1.046 134 I CA -0.161 61.193 61.300 0.090 0.000 1.324 134 I CB 0.762 38.813 38.000 0.085 0.000 1.409 134 I HN 0.557 nan 8.210 nan 0.000 0.494 135 R N 7.291 127.807 120.500 0.027 0.000 2.202 135 R HA 0.339 4.679 4.340 -0.000 0.000 0.334 135 R C -0.565 175.727 176.300 -0.013 0.000 1.036 135 R CA -0.540 55.503 56.100 -0.095 0.000 0.878 135 R CB 0.542 30.630 30.300 -0.353 0.000 1.067 135 R HN 0.537 nan 8.270 nan 0.000 0.457 136 R N 4.514 125.048 120.500 0.056 0.000 2.204 136 R HA 0.150 4.490 4.340 -0.000 0.000 0.341 136 R C -0.941 175.428 176.300 0.114 0.000 1.035 136 R CA -0.482 55.693 56.100 0.124 0.000 0.887 136 R CB 0.636 31.020 30.300 0.139 0.000 1.114 136 R HN 0.488 nan 8.270 nan 0.000 0.473 137 Y N 2.476 122.864 120.300 0.145 0.000 2.346 137 Y HA 0.156 4.706 4.550 0.000 0.000 0.330 137 Y C 0.815 176.784 175.900 0.114 0.000 1.178 137 Y CA -0.184 58.019 58.100 0.172 0.000 1.331 137 Y CB 0.615 39.148 38.460 0.122 0.000 1.253 137 Y HN 0.300 nan 8.280 nan 0.000 0.529 138 L N 5.459 126.819 121.223 0.228 0.000 2.360 138 L HA 0.307 4.647 4.340 -0.000 0.000 0.271 138 L C -1.107 175.842 176.870 0.132 0.000 1.057 138 L CA -1.999 52.924 54.840 0.138 0.000 0.803 138 L CB 1.533 43.643 42.059 0.085 0.000 1.207 138 L HN 0.484 nan 8.230 nan 0.000 0.445 139 P HA -0.212 nan 4.420 nan 0.000 0.221 139 P C 0.242 177.579 177.300 0.062 0.000 1.141 139 P CA 1.391 64.529 63.100 0.064 0.000 0.794 139 P CB 0.038 31.762 31.700 0.040 0.000 0.764 140 D N -2.716 117.723 120.400 0.066 0.000 2.395 140 D HA 0.207 4.847 4.640 -0.000 0.000 0.213 140 D C 1.445 177.789 176.300 0.074 0.000 1.110 140 D CA 0.283 54.315 54.000 0.054 0.000 0.835 140 D CB -0.134 40.684 40.800 0.031 0.000 0.965 140 D HN 0.257 nan 8.370 nan 0.000 0.505 141 G N 0.252 109.129 108.800 0.129 0.000 2.313 141 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 141 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 141 G C 0.469 175.480 174.900 0.186 0.000 1.023 141 G CA 0.082 45.295 45.100 0.189 0.000 0.626 141 G HN 0.751 nan 8.290 nan 0.000 0.503 142 S N 0.960 116.686 115.700 0.043 0.000 2.579 142 S HA 0.717 5.187 4.470 -0.000 0.000 0.275 142 S C -0.016 174.526 174.600 -0.097 0.000 1.345 142 S CA 0.451 58.568 58.200 -0.138 0.000 1.031 142 S CB 1.157 64.274 63.200 -0.140 0.000 0.892 142 S HN 1.659 nan 8.310 nan 0.000 0.529 143 F N -1.698 118.174 119.950 -0.131 0.000 2.706 143 F HA 0.845 5.372 4.527 -0.000 0.000 0.328 143 F C -0.797 174.942 175.800 -0.102 0.000 1.123 143 F CA -1.434 56.439 58.000 -0.213 0.000 0.978 143 F CB 1.027 39.670 39.000 -0.596 0.000 1.404 143 F HN 0.562 nan 8.300 nan 0.000 0.497 144 E N 0.297 120.715 120.200 0.365 0.000 2.275 144 E HA 0.302 4.652 4.350 -0.000 0.000 0.270 144 E C -1.966 174.840 176.600 0.343 0.000 0.882 144 E CA -0.942 55.636 56.400 0.297 0.000 0.758 144 E CB 2.290 32.193 29.700 0.338 0.000 1.195 144 E HN 0.466 nan 8.360 nan 0.000 0.419 145 D N 1.959 122.467 120.400 0.180 0.000 2.232 145 D HA 0.350 4.990 4.640 -0.000 0.000 0.242 145 D C -1.084 175.232 176.300 0.026 0.000 1.093 145 D CA 0.007 54.084 54.000 0.129 0.000 0.845 145 D CB 0.612 41.440 40.800 0.047 0.000 1.124 145 D HN 0.171 nan 8.370 nan 0.000 0.467 146 W N 0.808 122.108 121.300 0.001 0.000 2.882 146 W HA 0.478 5.138 4.660 -0.000 0.000 0.345 146 W C -0.115 176.399 176.519 -0.007 0.000 1.125 146 W CA -0.858 56.486 57.345 -0.001 0.000 1.167 146 W CB 1.179 30.642 29.460 0.005 0.000 1.431 146 W HN 0.208 nan 8.180 nan 0.000 0.543 147 S N -0.368 115.469 115.700 0.227 0.000 2.532 147 S HA 0.424 4.894 4.470 -0.000 0.000 0.301 147 S C 0.577 175.251 174.600 0.123 0.000 1.083 147 S CA -0.489 57.784 58.200 0.123 0.000 1.025 147 S CB 1.291 64.523 63.200 0.054 0.000 1.056 147 S HN 0.739 nan 8.310 nan 0.000 0.494 148 V N -0.299 119.664 119.914 0.083 0.000 2.380 148 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 148 V C 2.264 178.393 176.094 0.058 0.000 1.063 148 V CA 2.237 64.578 62.300 0.067 0.000 1.055 148 V CB -1.461 30.393 31.823 0.051 0.000 0.657 148 V HN 1.044 nan 8.190 nan 0.000 0.455 149 E N 0.673 120.900 120.200 0.044 0.000 2.049 149 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 149 E C 2.124 178.750 176.600 0.043 0.000 1.007 149 E CA 2.081 58.499 56.400 0.029 0.000 0.809 149 E CB -0.149 29.556 29.700 0.008 0.000 0.749 149 E HN 0.848 nan 8.360 nan 0.000 0.450 150 E N 0.514 120.757 120.200 0.071 0.000 1.987 150 E HA -0.102 4.248 4.350 -0.000 0.000 0.200 150 E C 0.552 177.221 176.600 0.114 0.000 0.990 150 E CA 0.356 56.816 56.400 0.099 0.000 0.859 150 E CB -0.395 29.405 29.700 0.166 0.000 0.805 150 E HN 0.163 nan 8.360 nan 0.000 0.499 151 L N 2.065 123.403 121.223 0.191 0.000 3.184 151 L HA -0.203 4.137 4.340 -0.000 0.000 0.355 151 L C 0.119 176.993 176.870 0.007 0.000 1.167 151 L CA 0.275 55.169 54.840 0.090 0.000 0.816 151 L CB -0.490 41.603 42.059 0.056 0.000 1.165 151 L HN 0.241 nan 8.230 nan 0.000 0.603 152 I N 4.367 124.883 120.570 -0.091 0.000 2.416 152 I HA 0.089 4.259 4.170 -0.000 0.000 0.288 152 I C 0.287 176.445 176.117 0.067 0.000 1.051 152 I CA -0.475 60.772 61.300 -0.089 0.000 1.375 152 I CB 0.967 38.730 38.000 -0.395 0.000 1.407 152 I HN 0.329 nan 8.210 nan 0.000 0.516 153 V N 2.703 122.665 119.914 0.080 0.000 2.247 153 V HA 0.240 4.360 4.120 -0.000 0.000 0.262 153 V C 0.235 176.394 176.094 0.108 0.000 1.096 153 V CA -0.472 61.883 62.300 0.093 0.000 0.895 153 V CB 0.730 32.585 31.823 0.054 0.000 1.141 153 V HN 0.704 nan 8.190 nan 0.000 0.478 154 D N 3.322 123.816 120.400 0.155 0.000 2.306 154 D HA 0.178 4.818 4.640 -0.000 0.000 0.239 154 D C 1.043 177.364 176.300 0.035 0.000 1.105 154 D CA 0.662 54.723 54.000 0.101 0.000 0.950 154 D CB 0.152 40.995 40.800 0.071 0.000 1.036 154 D HN 0.505 nan 8.370 nan 0.000 0.428 155 L N 0.000 121.226 121.223 0.005 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 155 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502