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 3h0g_1_F DATA FIRST_RESID 60 DATA SEQUENCE SGKAVAKEDR TTTPYMTKYE RARILGTRAL QISMNAPVLV DLEGETDPLQ DATA SEQUENCE IAMKELAQKK IPLLVRRYLP DGSYEDWSVA ELI 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.655 174.600 0.091 0.000 1.055 60 S CA 0.000 58.234 58.200 0.057 0.000 1.107 60 S CB 0.000 63.224 63.200 0.040 0.000 0.593 61 G N 2.051 110.934 108.800 0.137 0.000 2.413 61 G HA2 0.275 4.235 3.960 0.001 0.000 0.300 61 G HA3 0.275 4.235 3.960 0.001 0.000 0.300 61 G C 0.505 175.475 174.900 0.118 0.000 1.370 61 G CA 0.586 45.815 45.100 0.215 0.000 1.110 61 G HN 0.637 nan 8.290 nan 0.000 0.596 62 K N -2.004 118.434 120.400 0.063 0.000 2.183 62 K HA 0.388 4.709 4.320 0.001 0.000 0.145 62 K C 0.312 176.801 176.600 -0.184 0.000 2.020 62 K CA 0.348 56.611 56.287 -0.040 0.000 1.116 62 K CB 0.148 32.629 32.500 -0.031 0.000 2.056 62 K HN 1.709 nan 8.250 nan 0.000 0.480 63 A N 1.225 123.756 122.820 -0.481 0.000 2.439 63 A HA -0.121 4.199 4.320 0.001 0.000 0.686 63 A C -0.312 176.988 177.584 -0.474 0.000 0.142 63 A CA 0.641 52.165 52.037 -0.855 0.000 0.040 63 A CB -0.576 18.152 19.000 -0.452 0.000 3.973 63 A HN 0.020 nan 8.150 nan 0.000 0.548 64 V N 1.703 121.346 119.914 -0.451 0.000 2.914 64 V HA 0.772 4.893 4.120 0.001 0.000 0.314 64 V C 0.872 176.860 176.094 -0.176 0.000 1.084 64 V CA -0.321 61.839 62.300 -0.234 0.000 0.963 64 V CB 2.054 33.774 31.823 -0.171 0.000 1.025 64 V HN 2.322 nan 8.190 nan 0.000 0.432 65 A N 2.036 124.780 122.820 -0.126 0.000 2.484 65 A HA 0.220 4.541 4.320 0.001 0.000 0.268 65 A C 1.084 178.590 177.584 -0.131 0.000 1.114 65 A CA 0.052 52.023 52.037 -0.110 0.000 0.780 65 A CB -0.235 18.716 19.000 -0.081 0.000 1.061 65 A HN 0.934 nan 8.150 nan 0.000 0.505 66 K N 1.505 121.821 120.400 -0.140 0.000 2.589 66 K HA -0.144 4.176 4.320 0.001 0.000 0.195 66 K C 1.319 177.816 176.600 -0.172 0.000 1.040 66 K CA 1.800 57.977 56.287 -0.184 0.000 0.950 66 K CB 0.083 32.491 32.500 -0.153 0.000 0.781 66 K HN 0.875 nan 8.250 nan 0.000 0.486 67 E N -0.586 119.540 120.200 -0.124 0.000 2.364 67 E HA -0.024 4.327 4.350 0.001 0.000 0.203 67 E C -0.405 176.148 176.600 -0.078 0.000 0.888 67 E CA 0.141 56.485 56.400 -0.094 0.000 0.989 67 E CB 0.587 30.247 29.700 -0.068 0.000 0.985 67 E HN 0.145 nan 8.360 nan 0.000 0.499 68 D N 2.009 122.365 120.400 -0.074 0.000 2.736 68 D HA 0.122 4.763 4.640 0.001 0.000 0.293 68 D C -0.801 175.476 176.300 -0.039 0.000 1.241 68 D CA -0.222 53.751 54.000 -0.044 0.000 0.965 68 D CB 0.374 41.154 40.800 -0.034 0.000 0.992 68 D HN 0.196 nan 8.370 nan 0.000 0.510 69 R N -1.076 119.397 120.500 -0.045 0.000 2.410 69 R HA 0.520 4.860 4.340 0.001 0.000 0.288 69 R C 0.331 176.708 176.300 0.127 0.000 1.051 69 R CA -0.467 55.638 56.100 0.007 0.000 1.021 69 R CB 0.759 30.975 30.300 -0.140 0.000 1.032 69 R HN -0.194 nan 8.270 nan 0.000 0.481 70 T N 0.455 115.113 114.554 0.173 0.000 2.988 70 T HA -0.057 4.293 4.350 0.001 0.000 0.240 70 T C 1.042 175.857 174.700 0.192 0.000 1.014 70 T CA 0.811 63.000 62.100 0.150 0.000 1.155 70 T CB -0.046 68.882 68.868 0.100 0.000 0.872 70 T HN 0.698 nan 8.240 nan 0.000 0.440 71 T N 1.970 116.668 114.554 0.239 0.000 2.616 71 T HA 0.066 4.416 4.350 0.001 0.000 0.327 71 T C 0.392 175.115 174.700 0.039 0.000 1.049 71 T CA 0.286 62.453 62.100 0.113 0.000 1.022 71 T CB 0.324 69.219 68.868 0.046 0.000 1.009 71 T HN 0.316 nan 8.240 nan 0.000 0.535 72 T N 2.404 116.894 114.554 -0.107 0.000 2.834 72 T HA 0.256 4.607 4.350 0.001 0.000 0.298 72 T C -1.625 172.944 174.700 -0.220 0.000 0.966 72 T CA -1.436 60.608 62.100 -0.093 0.000 1.141 72 T CB 0.524 69.331 68.868 -0.101 0.000 0.905 72 T HN 0.417 nan 8.240 nan 0.000 0.535 73 P HA -0.014 nan 4.420 nan 0.000 0.223 73 P C -0.505 176.810 177.300 0.025 0.000 1.144 73 P CA 0.896 64.047 63.100 0.086 0.000 0.783 73 P CB -0.019 31.827 31.700 0.244 0.000 0.771 74 Y N -1.117 119.088 120.300 -0.158 0.000 2.307 74 Y HA 0.337 4.887 4.550 0.000 0.000 0.324 74 Y C 1.063 176.865 175.900 -0.162 0.000 1.238 74 Y CA -1.637 56.395 58.100 -0.114 0.000 1.280 74 Y CB 0.049 38.466 38.460 -0.072 0.000 1.248 74 Y HN -0.191 nan 8.280 nan 0.000 0.508 75 M N 3.170 122.790 119.600 0.032 0.000 2.180 75 M HA 0.247 4.728 4.480 0.001 0.000 0.358 75 M C 0.023 176.324 176.300 0.002 0.000 1.233 75 M CA -0.441 54.846 55.300 -0.021 0.000 1.114 75 M CB 0.610 33.203 32.600 -0.012 0.000 1.594 75 M HN 0.893 nan 8.290 nan 0.000 0.467 76 T N 1.532 116.079 114.554 -0.011 0.000 2.899 76 T HA 0.188 4.538 4.350 0.001 0.000 0.295 76 T C 0.970 175.669 174.700 -0.001 0.000 1.033 76 T CA -0.472 61.639 62.100 0.017 0.000 1.084 76 T CB 1.142 70.052 68.868 0.069 0.000 0.979 76 T HN 0.959 nan 8.240 nan 0.000 0.532 77 K N 1.128 121.492 120.400 -0.060 0.000 2.107 77 K HA -0.256 4.064 4.320 0.001 0.000 0.211 77 K C 1.409 177.842 176.600 -0.278 0.000 1.049 77 K CA 2.078 58.224 56.287 -0.234 0.000 0.927 77 K CB -0.409 31.834 32.500 -0.430 0.000 0.714 77 K HN 0.820 nan 8.250 nan 0.000 0.452 78 Y N 0.521 120.814 120.300 -0.012 0.000 2.269 78 Y HA -0.012 4.539 4.550 0.001 0.000 0.294 78 Y C 2.215 178.112 175.900 -0.005 0.000 1.120 78 Y CA 1.065 59.160 58.100 -0.007 0.000 1.159 78 Y CB -0.070 38.386 38.460 -0.007 0.000 1.024 78 Y HN 0.167 nan 8.280 nan 0.000 0.532 79 E N 0.518 120.797 120.200 0.131 0.000 2.012 79 E HA -0.306 4.045 4.350 0.001 0.000 0.197 79 E C 2.179 178.802 176.600 0.038 0.000 1.007 79 E CA 1.498 57.940 56.400 0.070 0.000 0.816 79 E CB -0.298 29.425 29.700 0.039 0.000 0.762 79 E HN 0.294 nan 8.360 nan 0.000 0.451 80 R N 0.850 121.358 120.500 0.014 0.000 2.190 80 R HA -0.296 4.044 4.340 0.001 0.000 0.255 80 R C 2.139 178.442 176.300 0.004 0.000 1.143 80 R CA 2.024 58.125 56.100 0.002 0.000 0.965 80 R CB -0.397 29.893 30.300 -0.017 0.000 0.889 80 R HN 0.219 nan 8.270 nan 0.000 0.448 81 A N 0.212 123.033 122.820 0.002 0.000 2.014 81 A HA -0.071 4.250 4.320 0.001 0.000 0.218 81 A C 2.200 179.801 177.584 0.028 0.000 1.163 81 A CA 1.034 53.075 52.037 0.007 0.000 0.652 81 A CB -0.400 18.599 19.000 -0.001 0.000 0.808 81 A HN 0.293 nan 8.150 nan 0.000 0.449 82 R N -0.203 120.323 120.500 0.044 0.000 2.090 82 R HA 0.106 4.447 4.340 0.001 0.000 0.219 82 R C 1.906 178.226 176.300 0.034 0.000 1.100 82 R CA 0.996 57.123 56.100 0.045 0.000 0.991 82 R CB -0.417 29.919 30.300 0.059 0.000 0.893 82 R HN 0.575 nan 8.270 nan 0.000 0.443 83 I N 1.313 121.902 120.570 0.032 0.000 2.076 83 I HA -0.344 3.826 4.170 0.001 0.000 0.237 83 I C 2.387 178.516 176.117 0.020 0.000 1.059 83 I CA 1.380 62.696 61.300 0.027 0.000 1.317 83 I CB -0.513 37.503 38.000 0.027 0.000 1.037 83 I HN 0.118 nan 8.210 nan 0.000 0.398 84 L N 0.696 121.929 121.223 0.016 0.000 2.137 84 L HA -0.224 4.117 4.340 0.001 0.000 0.213 84 L C 2.588 179.465 176.870 0.012 0.000 1.085 84 L CA 1.625 56.472 54.840 0.011 0.000 0.760 84 L CB -1.256 40.807 42.059 0.006 0.000 0.893 84 L HN 0.446 nan 8.230 nan 0.000 0.434 85 G N -1.292 107.518 108.800 0.016 0.000 2.394 85 G HA2 -0.186 3.774 3.960 0.001 0.000 0.215 85 G HA3 -0.186 3.774 3.960 0.001 0.000 0.215 85 G C 1.588 176.498 174.900 0.016 0.000 1.165 85 G CA 1.016 46.125 45.100 0.016 0.000 0.784 85 G HN 0.240 nan 8.290 nan 0.000 0.535 86 T N 0.076 114.642 114.554 0.018 0.000 2.732 86 T HA -0.043 4.307 4.350 0.001 0.000 0.261 86 T C 2.397 177.106 174.700 0.015 0.000 1.040 86 T CA 1.228 63.339 62.100 0.018 0.000 1.145 86 T CB -0.065 68.816 68.868 0.021 0.000 0.866 86 T HN 0.244 nan 8.240 nan 0.000 0.427 87 R N 0.839 121.347 120.500 0.015 0.000 2.096 87 R HA -0.018 4.323 4.340 0.001 0.000 0.235 87 R C 2.519 178.825 176.300 0.010 0.000 1.127 87 R CA 1.295 57.402 56.100 0.012 0.000 0.968 87 R CB -0.514 29.793 30.300 0.012 0.000 0.861 87 R HN 0.354 nan 8.270 nan 0.000 0.440 88 A N 1.010 123.836 122.820 0.010 0.000 1.869 88 A HA -0.254 4.067 4.320 0.001 0.000 0.218 88 A C 2.009 179.597 177.584 0.008 0.000 1.203 88 A CA 1.795 53.837 52.037 0.008 0.000 0.638 88 A CB -0.939 18.065 19.000 0.008 0.000 0.831 88 A HN 0.376 nan 8.150 nan 0.000 0.450 89 L N -0.213 121.015 121.223 0.008 0.000 2.079 89 L HA -0.226 4.115 4.340 0.001 0.000 0.210 89 L C 2.629 179.504 176.870 0.007 0.000 1.081 89 L CA 2.269 57.114 54.840 0.008 0.000 0.752 89 L CB -0.727 41.337 42.059 0.009 0.000 0.896 89 L HN 0.539 nan 8.230 nan 0.000 0.433 90 Q N -0.587 119.218 119.800 0.008 0.000 1.942 90 Q HA -0.222 4.118 4.340 0.001 0.000 0.203 90 Q C 2.239 178.243 176.000 0.007 0.000 0.987 90 Q CA 2.295 58.102 55.803 0.008 0.000 0.844 90 Q CB -0.362 28.382 28.738 0.009 0.000 0.911 90 Q HN 0.547 nan 8.270 nan 0.000 0.423 91 I N 1.229 121.803 120.570 0.006 0.000 2.194 91 I HA -0.314 3.857 4.170 0.001 0.000 0.246 91 I C 2.717 178.837 176.117 0.005 0.000 1.093 91 I CA 1.428 62.731 61.300 0.005 0.000 1.355 91 I CB -0.777 37.226 38.000 0.005 0.000 1.046 91 I HN 0.244 nan 8.210 nan 0.000 0.413 92 S N 0.989 116.692 115.700 0.005 0.000 2.440 92 S HA -0.141 4.329 4.470 0.001 0.000 0.238 92 S C 1.597 176.199 174.600 0.004 0.000 1.010 92 S CA 1.004 59.207 58.200 0.004 0.000 0.972 92 S CB -0.450 62.752 63.200 0.005 0.000 0.774 92 S HN 0.460 nan 8.310 nan 0.000 0.501 93 M N 2.520 122.123 119.600 0.004 0.000 3.029 93 M HA 0.246 4.726 4.480 0.001 0.000 0.267 93 M C 0.192 176.494 176.300 0.004 0.000 1.270 93 M CA -0.212 55.090 55.300 0.004 0.000 1.101 93 M CB -0.773 31.830 32.600 0.005 0.000 1.266 93 M HN 0.481 nan 8.290 nan 0.000 0.503 94 N N 1.845 120.547 118.700 0.004 0.000 2.580 94 N HA -0.167 4.574 4.740 0.001 0.000 0.301 94 N C -1.282 174.230 175.510 0.004 0.000 1.276 94 N CA 0.200 53.252 53.050 0.003 0.000 0.711 94 N CB 0.159 38.648 38.487 0.003 0.000 0.978 94 N HN 0.538 nan 8.380 nan 0.000 0.538 95 A N 4.237 127.060 122.820 0.004 0.000 2.479 95 A HA 0.709 5.029 4.320 0.001 0.000 0.296 95 A C -2.456 175.131 177.584 0.004 0.000 1.121 95 A CA -1.071 50.969 52.037 0.005 0.000 0.743 95 A CB 1.253 20.256 19.000 0.005 0.000 1.323 95 A HN 0.433 nan 8.150 nan 0.000 0.415 96 P HA 0.149 nan 4.420 nan 0.000 0.257 96 P C -0.485 176.818 177.300 0.005 0.000 1.227 96 P CA 0.333 63.435 63.100 0.004 0.000 0.981 96 P CB -0.044 31.659 31.700 0.004 0.000 1.044 97 V N 5.519 125.435 119.914 0.004 0.000 2.508 97 V HA 0.019 4.140 4.120 0.001 0.000 0.281 97 V C 1.783 177.879 176.094 0.004 0.000 1.041 97 V CA 0.061 62.364 62.300 0.004 0.000 1.016 97 V CB 0.994 32.819 31.823 0.004 0.000 0.984 97 V HN 0.470 nan 8.190 nan 0.000 0.478 98 L N 5.506 126.732 121.223 0.005 0.000 2.629 98 L HA 0.281 4.622 4.340 0.001 0.000 0.230 98 L C -0.227 176.645 176.870 0.004 0.000 1.151 98 L CA 0.371 55.214 54.840 0.005 0.000 0.924 98 L CB 0.470 42.532 42.059 0.006 0.000 1.137 98 L HN 0.434 nan 8.230 nan 0.000 0.457 99 V N -1.350 118.566 119.914 0.003 0.000 2.888 99 V HA 0.205 4.326 4.120 0.001 0.000 0.309 99 V C -0.759 175.336 176.094 0.002 0.000 1.114 99 V CA -1.147 61.155 62.300 0.003 0.000 0.940 99 V CB 2.556 34.380 31.823 0.003 0.000 1.021 99 V HN -0.027 nan 8.190 nan 0.000 0.426 100 D N 3.526 123.927 120.400 0.002 0.000 2.819 100 D HA -0.018 4.623 4.640 0.001 0.000 0.236 100 D C 0.181 176.481 176.300 0.001 0.000 1.181 100 D CA 0.774 54.775 54.000 0.001 0.000 0.855 100 D CB 0.206 41.007 40.800 0.001 0.000 1.146 100 D HN 0.339 nan 8.370 nan 0.000 0.540 101 L N 3.631 124.854 121.223 0.001 0.000 2.654 101 L HA -0.051 4.289 4.340 0.001 0.000 0.271 101 L C 1.822 178.693 176.870 0.001 0.000 1.169 101 L CA -0.069 54.772 54.840 0.001 0.000 0.947 101 L CB 0.280 42.340 42.059 0.001 0.000 1.232 101 L HN 0.235 nan 8.230 nan 0.000 0.486 102 E N 2.942 123.142 120.200 0.001 0.000 2.268 102 E HA -0.044 4.306 4.350 0.001 0.000 0.195 102 E C 1.419 178.020 176.600 0.001 0.000 0.995 102 E CA 0.864 57.264 56.400 0.001 0.000 0.836 102 E CB 0.145 29.845 29.700 0.000 0.000 0.763 102 E HN 0.957 nan 8.360 nan 0.000 0.491 103 G N 1.846 110.647 108.800 0.001 0.000 2.468 103 G HA2 -0.166 3.794 3.960 0.001 0.000 0.143 103 G HA3 -0.166 3.794 3.960 0.001 0.000 0.143 103 G C -0.168 174.733 174.900 0.001 0.000 1.065 103 G CA 0.093 45.193 45.100 0.001 0.000 0.776 103 G HN 0.173 nan 8.290 nan 0.000 0.486 104 E N -0.939 119.262 120.200 0.001 0.000 2.700 104 E HA 0.871 5.222 4.350 0.001 0.000 0.253 104 E C 1.333 177.933 176.600 0.001 0.000 1.175 104 E CA 0.325 56.726 56.400 0.001 0.000 1.010 104 E CB 1.068 30.769 29.700 0.001 0.000 1.284 104 E HN 0.035 nan 8.360 nan 0.000 0.557 105 T N -0.893 113.662 114.554 0.001 0.000 3.051 105 T HA 0.118 4.468 4.350 0.001 0.000 0.254 105 T C -0.941 173.760 174.700 0.001 0.000 0.916 105 T CA -0.186 61.914 62.100 0.001 0.000 0.894 105 T CB 0.261 69.129 68.868 0.001 0.000 1.251 105 T HN 0.300 nan 8.240 nan 0.000 0.517 106 D N 2.511 122.912 120.400 0.001 0.000 2.428 106 D HA 0.319 4.959 4.640 0.001 0.000 0.221 106 D C -1.902 174.400 176.300 0.002 0.000 1.123 106 D CA -2.437 51.563 54.000 0.002 0.000 0.869 106 D CB 1.721 42.522 40.800 0.001 0.000 1.032 106 D HN -0.034 nan 8.370 nan 0.000 0.506 107 P HA -0.169 nan 4.420 nan 0.000 0.221 107 P C 1.029 178.332 177.300 0.004 0.000 1.140 107 P CA 0.860 63.962 63.100 0.003 0.000 0.797 107 P CB 0.389 32.092 31.700 0.004 0.000 0.756 108 L N -1.910 119.315 121.223 0.003 0.000 2.515 108 L HA 0.073 4.414 4.340 0.001 0.000 0.202 108 L C 2.157 179.029 176.870 0.002 0.000 1.056 108 L CA 0.465 55.307 54.840 0.003 0.000 0.847 108 L CB -0.283 41.778 42.059 0.003 0.000 1.131 108 L HN -0.248 nan 8.230 nan 0.000 0.484 109 Q N 0.153 119.954 119.800 0.001 0.000 2.297 109 Q HA -0.251 4.090 4.340 0.001 0.000 0.208 109 Q C 1.967 177.967 176.000 0.001 0.000 0.981 109 Q CA 1.963 57.767 55.803 0.001 0.000 0.876 109 Q CB -0.056 28.682 28.738 0.000 0.000 0.921 109 Q HN 0.621 nan 8.270 nan 0.000 0.446 110 I N -0.422 120.149 120.570 0.002 0.000 2.277 110 I HA -0.159 4.012 4.170 0.001 0.000 0.243 110 I C 2.091 178.210 176.117 0.003 0.000 1.094 110 I CA 0.988 62.289 61.300 0.002 0.000 1.393 110 I CB -0.134 37.867 38.000 0.003 0.000 1.078 110 I HN 0.108 nan 8.210 nan 0.000 0.417 111 A N 1.152 123.974 122.820 0.004 0.000 1.978 111 A HA -0.246 4.075 4.320 0.001 0.000 0.220 111 A C 2.305 179.891 177.584 0.004 0.000 1.170 111 A CA 2.121 54.161 52.037 0.005 0.000 0.636 111 A CB -0.714 18.289 19.000 0.006 0.000 0.810 111 A HN 0.579 nan 8.150 nan 0.000 0.448 112 M N -1.078 118.523 119.600 0.002 0.000 2.229 112 M HA -0.113 4.368 4.480 0.001 0.000 0.264 112 M C 1.930 178.231 176.300 0.001 0.000 1.063 112 M CA 1.127 56.427 55.300 0.001 0.000 1.114 112 M CB -0.338 32.261 32.600 -0.001 0.000 1.387 112 M HN 0.144 nan 8.290 nan 0.000 0.420 113 K N 0.876 121.277 120.400 0.001 0.000 2.103 113 K HA -0.116 4.205 4.320 0.001 0.000 0.207 113 K C 1.704 178.305 176.600 0.002 0.000 1.048 113 K CA 1.343 57.630 56.287 0.001 0.000 0.930 113 K CB -0.423 32.078 32.500 0.001 0.000 0.716 113 K HN 0.521 nan 8.250 nan 0.000 0.444 114 E N 0.547 120.749 120.200 0.003 0.000 2.015 114 E HA -0.132 4.218 4.350 0.001 0.000 0.191 114 E C 1.958 178.560 176.600 0.005 0.000 0.991 114 E CA 0.419 56.821 56.400 0.004 0.000 0.802 114 E CB -0.169 29.534 29.700 0.006 0.000 0.759 114 E HN 0.046 nan 8.360 nan 0.000 0.447 115 L N 1.259 122.485 121.223 0.005 0.000 2.021 115 L HA -0.235 4.106 4.340 0.001 0.000 0.215 115 L C 2.378 179.249 176.870 0.002 0.000 1.074 115 L CA 2.108 56.951 54.840 0.005 0.000 0.760 115 L CB -1.174 40.888 42.059 0.004 0.000 0.889 115 L HN 0.069 nan 8.230 nan 0.000 0.433 116 A N -0.934 121.886 122.820 0.000 0.000 1.940 116 A HA -0.253 4.067 4.320 0.001 0.000 0.219 116 A C 1.984 179.567 177.584 -0.002 0.000 1.176 116 A CA 1.691 53.727 52.037 -0.002 0.000 0.631 116 A CB -0.440 18.559 19.000 -0.002 0.000 0.814 116 A HN 0.676 nan 8.150 nan 0.000 0.446 117 Q N -1.260 118.540 119.800 0.000 0.000 2.320 117 Q HA 0.139 4.479 4.340 0.001 0.000 0.201 117 Q C -0.370 175.631 176.000 0.002 0.000 0.910 117 Q CA -0.068 55.735 55.803 0.000 0.000 0.946 117 Q CB 0.146 28.885 28.738 0.001 0.000 1.062 117 Q HN 0.582 nan 8.270 nan 0.000 0.503 118 K N 0.628 121.030 120.400 0.003 0.000 2.975 118 K HA -0.221 4.100 4.320 0.001 0.000 0.257 118 K C -0.539 176.067 176.600 0.009 0.000 1.005 118 K CA 0.785 57.076 56.287 0.007 0.000 0.738 118 K CB -0.781 31.722 32.500 0.006 0.000 1.236 118 K HN 0.165 nan 8.250 nan 0.000 0.483 119 K N 0.991 121.396 120.400 0.008 0.000 3.147 119 K HA 0.282 4.602 4.320 0.001 0.000 0.214 119 K C -0.255 176.350 176.600 0.010 0.000 1.221 119 K CA -0.138 56.153 56.287 0.008 0.000 1.117 119 K CB 0.308 32.811 32.500 0.005 0.000 1.278 119 K HN 0.284 nan 8.250 nan 0.000 0.479 120 I N -0.686 119.892 120.570 0.013 0.000 2.499 120 I HA 0.392 4.562 4.170 0.001 0.000 0.288 120 I C -2.567 173.562 176.117 0.019 0.000 1.048 120 I CA -2.480 58.829 61.300 0.014 0.000 1.062 120 I CB 1.999 40.007 38.000 0.015 0.000 1.238 120 I HN 0.035 nan 8.210 nan 0.000 0.426 121 P HA 0.131 nan 4.420 nan 0.000 0.316 121 P C -0.785 176.530 177.300 0.025 0.000 1.413 121 P CA 0.010 63.121 63.100 0.019 0.000 0.828 121 P CB 0.085 31.794 31.700 0.015 0.000 1.787 122 L N -3.457 117.781 121.223 0.025 0.000 0.917 122 L HA -0.205 4.135 4.340 0.001 0.000 0.366 122 L C -0.440 176.456 176.870 0.043 0.000 1.004 122 L CA 0.307 55.165 54.840 0.031 0.000 1.219 122 L CB -1.493 40.584 42.059 0.031 0.000 0.252 122 L HN 0.205 nan 8.230 nan 0.000 0.192 123 L N 2.954 124.206 121.223 0.048 0.000 2.303 123 L HA 0.876 5.216 4.340 0.001 0.000 0.256 123 L C -0.302 176.615 176.870 0.078 0.000 1.034 123 L CA -1.123 53.760 54.840 0.071 0.000 0.832 123 L CB 2.255 44.351 42.059 0.062 0.000 1.403 123 L HN 0.444 nan 8.230 nan 0.000 0.419 124 V N -1.084 118.903 119.914 0.122 0.000 2.409 124 V HA 0.559 4.679 4.120 0.001 0.000 0.291 124 V C -0.386 175.781 176.094 0.122 0.000 1.020 124 V CA -0.714 61.652 62.300 0.110 0.000 0.848 124 V CB 1.313 33.198 31.823 0.103 0.000 0.990 124 V HN 0.672 nan 8.190 nan 0.000 0.430 125 R N 4.091 124.608 120.500 0.029 0.000 2.196 125 R HA 0.467 4.807 4.340 0.001 0.000 0.340 125 R C -0.334 175.895 176.300 -0.118 0.000 1.043 125 R CA -0.436 55.605 56.100 -0.100 0.000 0.883 125 R CB 1.202 31.288 30.300 -0.357 0.000 1.078 125 R HN 0.730 nan 8.270 nan 0.000 0.462 126 R N 3.920 124.409 120.500 -0.018 0.000 2.391 126 R HA 0.127 4.467 4.340 0.001 0.000 0.310 126 R C -0.732 175.570 176.300 0.002 0.000 1.174 126 R CA -0.406 55.712 56.100 0.031 0.000 1.118 126 R CB 0.368 30.724 30.300 0.093 0.000 1.134 126 R HN 0.449 nan 8.270 nan 0.000 0.524 127 Y N 2.663 123.036 120.300 0.122 0.000 2.544 127 Y HA -0.061 4.490 4.550 0.001 0.000 0.330 127 Y C 0.869 176.827 175.900 0.098 0.000 1.136 127 Y CA -0.080 58.099 58.100 0.131 0.000 1.417 127 Y CB 0.346 38.855 38.460 0.083 0.000 1.229 127 Y HN 0.216 nan 8.280 nan 0.000 0.532 128 L N 6.523 127.878 121.223 0.219 0.000 2.456 128 L HA 0.167 4.508 4.340 0.001 0.000 0.257 128 L C -1.054 175.897 176.870 0.135 0.000 1.162 128 L CA -2.336 52.590 54.840 0.142 0.000 0.808 128 L CB 0.329 42.449 42.059 0.101 0.000 1.136 128 L HN 0.439 nan 8.230 nan 0.000 0.466 129 P HA -0.141 nan 4.420 nan 0.000 0.215 129 P C 1.152 178.491 177.300 0.065 0.000 1.153 129 P CA 0.764 63.902 63.100 0.064 0.000 0.853 129 P CB 0.317 32.043 31.700 0.042 0.000 0.788 130 D N -0.775 119.663 120.400 0.063 0.000 2.160 130 D HA -0.180 4.460 4.640 0.001 0.000 0.189 130 D C 1.592 177.936 176.300 0.075 0.000 1.003 130 D CA 2.519 56.553 54.000 0.056 0.000 0.846 130 D CB -0.749 40.079 40.800 0.046 0.000 0.949 130 D HN 0.277 nan 8.370 nan 0.000 0.446 131 G N -1.635 107.236 108.800 0.118 0.000 2.559 131 G HA2 -0.103 3.858 3.960 0.001 0.000 0.202 131 G HA3 -0.103 3.858 3.960 0.001 0.000 0.202 131 G C 0.282 175.329 174.900 0.246 0.000 0.992 131 G CA 0.592 45.793 45.100 0.168 0.000 0.764 131 G HN 0.682 nan 8.290 nan 0.000 0.525 132 S N 0.002 115.797 115.700 0.158 0.000 2.661 132 S HA 0.865 5.336 4.470 0.001 0.000 0.265 132 S C -0.100 174.580 174.600 0.134 0.000 1.225 132 S CA 0.173 58.410 58.200 0.062 0.000 0.986 132 S CB 1.266 64.442 63.200 -0.040 0.000 1.008 132 S HN 1.553 nan 8.310 nan 0.000 0.565 133 Y N -2.626 117.648 120.300 -0.044 0.000 2.689 133 Y HA 0.827 5.378 4.550 0.001 0.000 0.333 133 Y C -1.068 174.778 175.900 -0.089 0.000 1.190 133 Y CA -1.284 56.712 58.100 -0.173 0.000 1.063 133 Y CB 0.858 38.992 38.460 -0.542 0.000 1.294 133 Y HN 0.689 nan 8.280 nan 0.000 0.466 134 E N 0.559 120.870 120.200 0.185 0.000 2.340 134 E HA 0.330 4.680 4.350 0.001 0.000 0.273 134 E C -1.909 174.827 176.600 0.228 0.000 0.891 134 E CA -1.128 55.374 56.400 0.170 0.000 0.757 134 E CB 2.344 32.229 29.700 0.308 0.000 1.231 134 E HN 0.528 nan 8.360 nan 0.000 0.439 135 D N 1.717 122.148 120.400 0.051 0.000 2.256 135 D HA 0.327 4.967 4.640 0.001 0.000 0.240 135 D C -1.024 175.227 176.300 -0.083 0.000 1.062 135 D CA -0.215 53.824 54.000 0.063 0.000 0.832 135 D CB 0.820 41.636 40.800 0.025 0.000 1.135 135 D HN 0.213 nan 8.370 nan 0.000 0.484 136 W N 0.854 122.160 121.300 0.011 0.000 2.736 136 W HA 0.352 5.013 4.660 0.000 0.000 0.335 136 W C 0.282 176.806 176.519 0.008 0.000 1.059 136 W CA -0.872 56.479 57.345 0.011 0.000 1.226 136 W CB 1.349 30.819 29.460 0.016 0.000 1.416 136 W HN 0.161 nan 8.180 nan 0.000 0.505 137 S N 0.288 116.113 115.700 0.209 0.000 2.541 137 S HA 0.352 4.822 4.470 0.001 0.000 0.283 137 S C 0.351 175.028 174.600 0.128 0.000 1.196 137 S CA -0.741 57.530 58.200 0.117 0.000 1.062 137 S CB 1.653 64.887 63.200 0.056 0.000 1.009 137 S HN 0.372 nan 8.310 nan 0.000 0.502 138 V N 2.504 122.470 119.914 0.087 0.000 2.469 138 V HA -0.194 3.927 4.120 0.001 0.000 0.251 138 V C 2.760 178.888 176.094 0.056 0.000 1.064 138 V CA 2.458 64.799 62.300 0.068 0.000 1.066 138 V CB -1.381 30.469 31.823 0.045 0.000 0.667 138 V HN 1.042 nan 8.190 nan 0.000 0.461 139 A N -1.206 121.643 122.820 0.049 0.000 2.066 139 A HA -0.169 4.151 4.320 0.001 0.000 0.218 139 A C 2.212 179.823 177.584 0.044 0.000 1.157 139 A CA 1.459 53.516 52.037 0.034 0.000 0.670 139 A CB -0.319 18.695 19.000 0.022 0.000 0.804 139 A HN 0.609 nan 8.150 nan 0.000 0.453 140 E N -0.359 119.889 120.200 0.080 0.000 2.046 140 E HA 0.000 4.351 4.350 0.001 0.000 0.190 140 E C 0.369 177.050 176.600 0.134 0.000 0.982 140 E CA 0.035 56.506 56.400 0.118 0.000 0.800 140 E CB -0.097 29.715 29.700 0.186 0.000 0.756 140 E HN 0.594 nan 8.360 nan 0.000 0.449 141 L N 1.030 122.336 121.223 0.138 0.000 2.473 141 L HA 0.130 4.471 4.340 0.001 0.000 0.265 141 L C 0.552 177.406 176.870 -0.027 0.000 1.243 141 L CA 0.289 55.173 54.840 0.074 0.000 0.822 141 L CB 0.298 42.388 42.059 0.052 0.000 1.101 141 L HN 0.132 nan 8.230 nan 0.000 0.507 142 I N 0.000 120.514 120.570 -0.093 0.000 2.984 142 I HA 0.000 4.171 4.170 0.001 0.000 0.288 142 I CA 0.000 61.191 61.300 -0.181 0.000 1.566 142 I CB 0.000 37.697 38.000 -0.505 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494