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 2fkd_1_H DATA FIRST_RESID 83 DATA SEQUENCE SDAKRIEGFT LSEEILKSDK QLSVDAQFFT KPLTDGMAIR SEGKIYFVDK DATA SEQUENCE QASLSDGLWL VDIEGAISIR ELTKLPGRKL HVAGGKVPFE CGIDDIKTLG DATA SEQUENCE RVVGVYSEVN 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.604 174.600 0.007 0.000 1.055 83 S CA 0.000 58.202 58.200 0.004 0.000 1.107 83 S CB 0.000 63.202 63.200 0.003 0.000 0.593 84 D N 2.737 123.144 120.400 0.011 0.000 2.456 84 D HA 0.601 5.241 4.640 -0.000 0.000 0.219 84 D C 0.040 176.350 176.300 0.016 0.000 1.126 84 D CA 0.131 54.140 54.000 0.015 0.000 0.890 84 D CB 1.209 42.021 40.800 0.020 0.000 1.025 84 D HN 0.737 nan 8.370 nan 0.000 0.511 85 A N 4.249 127.075 122.820 0.011 0.000 2.401 85 A HA 0.352 4.672 4.320 -0.000 0.000 0.259 85 A C 0.116 177.708 177.584 0.014 0.000 1.103 85 A CA -0.260 51.781 52.037 0.006 0.000 0.789 85 A CB 0.595 19.595 19.000 0.001 0.000 1.035 85 A HN 0.614 nan 8.150 nan 0.000 0.491 86 K N 2.069 122.477 120.400 0.013 0.000 2.468 86 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 86 K C -0.921 175.694 176.600 0.026 0.000 0.932 86 K CA -0.549 55.757 56.287 0.032 0.000 0.794 86 K CB 1.394 33.936 32.500 0.071 0.000 1.241 86 K HN 0.800 nan 8.250 nan 0.000 0.428 87 R N 4.102 124.619 120.500 0.028 0.000 2.445 87 R HA 0.479 4.818 4.340 -0.000 0.000 0.308 87 R C -0.496 175.828 176.300 0.040 0.000 0.961 87 R CA -0.862 55.253 56.100 0.025 0.000 0.862 87 R CB 1.021 31.327 30.300 0.011 0.000 1.144 87 R HN 0.460 nan 8.270 nan 0.000 0.447 88 I N 1.805 122.408 120.570 0.056 0.000 2.530 88 I HA 0.258 4.427 4.170 -0.000 0.000 0.297 88 I C 0.477 176.631 176.117 0.062 0.000 1.011 88 I CA -0.963 60.383 61.300 0.076 0.000 1.107 88 I CB 1.642 39.726 38.000 0.140 0.000 1.285 88 I HN 0.478 nan 8.210 nan 0.000 0.436 89 E N 3.397 123.647 120.200 0.083 0.000 2.415 89 E HA 0.300 4.650 4.350 -0.000 0.000 0.263 89 E C 0.281 176.931 176.600 0.082 0.000 0.995 89 E CA 0.059 56.491 56.400 0.052 0.000 0.915 89 E CB 1.144 30.934 29.700 0.151 0.000 0.951 89 E HN 0.807 nan 8.360 nan 0.000 0.449 90 G N 2.208 110.934 108.800 -0.123 0.000 2.410 90 G HA2 0.591 4.551 3.960 -0.000 0.000 0.330 90 G HA3 0.591 4.551 3.960 -0.000 0.000 0.330 90 G C -1.001 173.721 174.900 -0.297 0.000 1.142 90 G CA -0.363 44.702 45.100 -0.058 0.000 0.902 90 G HN 0.311 nan 8.290 nan 0.000 0.491 91 F N -1.125 118.804 119.950 -0.034 0.000 2.711 91 F HA 0.659 5.186 4.527 -0.000 0.000 0.313 91 F C 0.258 176.049 175.800 -0.015 0.000 1.141 91 F CA -0.773 57.215 58.000 -0.021 0.000 0.941 91 F CB 2.335 41.323 39.000 -0.020 0.000 1.349 91 F HN 0.646 nan 8.300 nan 0.000 0.464 92 T N -0.084 114.594 114.554 0.205 0.000 2.900 92 T HA 0.743 5.093 4.350 -0.000 0.000 0.295 92 T C -1.795 172.974 174.700 0.115 0.000 1.044 92 T CA -0.707 61.467 62.100 0.122 0.000 0.995 92 T CB 1.948 70.861 68.868 0.075 0.000 1.072 92 T HN 0.571 nan 8.240 nan 0.000 0.473 93 L N 1.993 123.266 121.223 0.084 0.000 2.319 93 L HA 0.815 5.155 4.340 -0.000 0.000 0.281 93 L C -0.548 176.351 176.870 0.049 0.000 1.005 93 L CA -0.023 54.850 54.840 0.054 0.000 0.828 93 L CB 1.393 43.469 42.059 0.028 0.000 1.227 93 L HN 0.960 nan 8.230 nan 0.000 0.415 94 S N 3.116 118.840 115.700 0.040 0.000 2.536 94 S HA 0.479 4.949 4.470 -0.000 0.000 0.271 94 S C -0.505 174.111 174.600 0.026 0.000 1.134 94 S CA -0.403 57.819 58.200 0.035 0.000 0.897 94 S CB 0.970 64.192 63.200 0.037 0.000 1.094 94 S HN 0.728 nan 8.310 nan 0.000 0.473 95 E N 2.173 122.387 120.200 0.023 0.000 2.403 95 E HA -0.233 4.117 4.350 -0.000 0.000 0.241 95 E C -0.302 176.307 176.600 0.014 0.000 1.201 95 E CA 0.977 57.387 56.400 0.017 0.000 0.721 95 E CB -1.481 28.229 29.700 0.016 0.000 1.245 95 E HN 0.822 nan 8.360 nan 0.000 0.392 96 E N -2.122 118.086 120.200 0.013 0.000 2.971 96 E HA -0.241 4.108 4.350 -0.000 0.000 0.278 96 E C -0.271 176.335 176.600 0.009 0.000 1.009 96 E CA 1.075 57.480 56.400 0.008 0.000 0.862 96 E CB -1.071 28.632 29.700 0.005 0.000 1.436 96 E HN 0.487 nan 8.360 nan 0.000 0.434 97 I N 1.247 121.827 120.570 0.017 0.000 2.389 97 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 97 I C -0.186 175.953 176.117 0.038 0.000 0.999 97 I CA -1.158 60.156 61.300 0.024 0.000 1.129 97 I CB 1.232 39.246 38.000 0.025 0.000 1.288 97 I HN -0.065 nan 8.210 nan 0.000 0.444 98 L N 7.618 128.867 121.223 0.043 0.000 2.305 98 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 98 L C -0.428 176.527 176.870 0.142 0.000 1.085 98 L CA 0.276 55.164 54.840 0.079 0.000 0.813 98 L CB 0.571 42.646 42.059 0.027 0.000 1.157 98 L HN 0.544 nan 8.230 nan 0.000 0.436 99 K N 3.004 123.519 120.400 0.193 0.000 2.482 99 K HA 0.402 4.722 4.320 -0.000 0.000 0.251 99 K C -0.639 176.042 176.600 0.135 0.000 0.936 99 K CA -0.519 55.857 56.287 0.148 0.000 0.791 99 K CB 1.761 34.304 32.500 0.072 0.000 1.213 99 K HN 0.703 nan 8.250 nan 0.000 0.428 100 S N 2.047 117.738 115.700 -0.015 0.000 2.569 100 S HA 0.043 4.513 4.470 -0.000 0.000 0.274 100 S C -0.413 174.027 174.600 -0.266 0.000 1.353 100 S CA 0.343 58.305 58.200 -0.396 0.000 1.023 100 S CB 0.506 63.500 63.200 -0.343 0.000 0.876 100 S HN 0.734 nan 8.310 nan 0.000 0.540 101 D N 0.408 120.597 120.400 -0.351 0.000 2.838 101 D HA 0.290 4.930 4.640 -0.000 0.000 0.334 101 D C -1.281 174.914 176.300 -0.175 0.000 1.315 101 D CA -0.609 53.283 54.000 -0.180 0.000 0.917 101 D CB 0.749 41.489 40.800 -0.100 0.000 1.435 101 D HN 0.546 nan 8.370 nan 0.000 0.517 102 K N 0.603 120.941 120.400 -0.102 0.000 2.494 102 K HA 0.069 4.389 4.320 -0.000 0.000 0.273 102 K C 0.363 176.911 176.600 -0.087 0.000 0.970 102 K CA 0.239 56.477 56.287 -0.081 0.000 0.963 102 K CB 0.336 32.807 32.500 -0.049 0.000 0.913 102 K HN 0.255 nan 8.250 nan 0.000 0.502 103 Q N 0.981 120.738 119.800 -0.071 0.000 2.417 103 Q HA 0.188 4.528 4.340 -0.000 0.000 0.241 103 Q C -0.716 175.268 176.000 -0.027 0.000 1.008 103 Q CA -0.403 55.369 55.803 -0.051 0.000 0.901 103 Q CB 0.689 29.404 28.738 -0.038 0.000 1.259 103 Q HN 0.221 nan 8.270 nan 0.000 0.489 104 L N 0.408 121.628 121.223 -0.005 0.000 2.346 104 L HA 0.337 4.677 4.340 -0.000 0.000 0.276 104 L C -0.787 176.088 176.870 0.008 0.000 1.006 104 L CA 0.005 54.848 54.840 0.004 0.000 0.817 104 L CB 2.140 44.214 42.059 0.024 0.000 1.272 104 L HN 0.498 nan 8.230 nan 0.000 0.421 105 S N 3.812 119.501 115.700 -0.019 0.000 2.422 105 S HA 0.768 5.237 4.470 -0.000 0.000 0.298 105 S C -0.643 173.907 174.600 -0.083 0.000 1.118 105 S CA -0.456 57.725 58.200 -0.031 0.000 1.083 105 S CB 0.191 63.373 63.200 -0.030 0.000 0.971 105 S HN 0.449 nan 8.310 nan 0.000 0.478 106 V N 3.956 123.811 119.914 -0.099 0.000 3.074 106 V HA 0.558 4.677 4.120 -0.000 0.000 0.314 106 V C -0.245 175.748 176.094 -0.168 0.000 1.117 106 V CA -1.087 61.043 62.300 -0.284 0.000 1.014 106 V CB 2.067 33.688 31.823 -0.336 0.000 1.057 106 V HN 0.794 nan 8.190 nan 0.000 0.438 107 D N 0.578 120.867 120.400 -0.185 0.000 2.163 107 D HA 0.498 5.138 4.640 -0.000 0.000 0.248 107 D C 0.798 177.124 176.300 0.042 0.000 1.035 107 D CA 0.036 54.043 54.000 0.011 0.000 0.872 107 D CB 2.448 43.309 40.800 0.101 0.000 1.183 107 D HN 0.610 nan 8.370 nan 0.000 0.445 108 A N 3.335 126.198 122.820 0.072 0.000 2.070 108 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 108 A C 1.802 179.417 177.584 0.052 0.000 1.159 108 A CA 1.297 53.406 52.037 0.121 0.000 0.656 108 A CB -0.374 18.687 19.000 0.103 0.000 0.800 108 A HN 0.733 nan 8.150 nan 0.000 0.453 109 Q N -1.845 117.958 119.800 0.005 0.000 2.439 109 Q HA -0.076 4.264 4.340 -0.000 0.000 0.211 109 Q C 1.226 177.103 176.000 -0.205 0.000 0.978 109 Q CA 0.790 56.552 55.803 -0.067 0.000 0.897 109 Q CB -0.265 28.431 28.738 -0.070 0.000 0.956 109 Q HN 0.813 nan 8.270 nan 0.000 0.483 110 F N -0.701 118.905 119.950 -0.573 0.000 2.325 110 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 110 F C 0.234 175.400 175.800 -1.057 0.000 1.090 110 F CA 0.543 57.952 58.000 -0.985 0.000 1.392 110 F CB 0.473 38.479 39.000 -1.657 0.000 1.053 110 F HN -0.084 nan 8.300 nan 0.000 0.521 111 F N -0.675 119.311 119.950 0.059 0.000 2.467 111 F HA 0.238 4.765 4.527 -0.000 0.000 0.336 111 F C 1.301 177.101 175.800 -0.000 0.000 1.123 111 F CA -0.823 57.186 58.000 0.015 0.000 0.964 111 F CB 0.952 39.961 39.000 0.015 0.000 1.136 111 F HN -0.248 nan 8.300 nan 0.000 0.447 112 T N -0.974 113.656 114.554 0.126 0.000 2.737 112 T HA -0.045 4.305 4.350 -0.000 0.000 0.265 112 T C 0.697 175.449 174.700 0.088 0.000 1.038 112 T CA 0.814 62.956 62.100 0.068 0.000 1.144 112 T CB -0.163 68.727 68.868 0.036 0.000 0.866 112 T HN 0.222 nan 8.240 nan 0.000 0.434 113 K N 2.574 123.036 120.400 0.104 0.000 2.174 113 K HA 0.512 4.832 4.320 -0.000 0.000 0.275 113 K C -2.791 173.865 176.600 0.093 0.000 1.015 113 K CA -2.504 53.827 56.287 0.073 0.000 0.933 113 K CB 0.688 33.214 32.500 0.044 0.000 1.025 113 K HN 0.138 nan 8.250 nan 0.000 0.463 114 P HA -0.043 nan 4.420 nan 0.000 0.264 114 P C -1.035 176.250 177.300 -0.025 0.000 1.193 114 P CA -0.255 62.876 63.100 0.051 0.000 0.763 114 P CB 0.400 32.120 31.700 0.034 0.000 0.810 115 L N 4.579 125.739 121.223 -0.105 0.000 2.297 115 L HA 0.244 4.584 4.340 -0.000 0.000 0.277 115 L C 1.295 178.069 176.870 -0.160 0.000 1.040 115 L CA 0.381 55.058 54.840 -0.271 0.000 0.867 115 L CB -0.168 41.411 42.059 -0.799 0.000 1.244 115 L HN 0.424 nan 8.230 nan 0.000 0.433 116 T N 0.478 114.977 114.554 -0.092 0.000 2.739 116 T HA 0.016 4.366 4.350 -0.000 0.000 0.249 116 T C 0.604 175.277 174.700 -0.045 0.000 1.050 116 T CA 0.502 62.573 62.100 -0.048 0.000 1.165 116 T CB -0.150 68.704 68.868 -0.025 0.000 0.872 116 T HN 0.443 nan 8.240 nan 0.000 0.411 117 D N 1.938 122.311 120.400 -0.044 0.000 2.479 117 D HA 0.523 5.162 4.640 -0.000 0.000 0.218 117 D C -0.051 176.222 176.300 -0.046 0.000 1.131 117 D CA -0.237 53.748 54.000 -0.027 0.000 0.916 117 D CB 0.329 41.122 40.800 -0.012 0.000 1.022 117 D HN 0.619 nan 8.370 nan 0.000 0.515 118 G N 2.126 110.900 108.800 -0.043 0.000 2.600 118 G HA2 0.703 4.662 3.960 -0.000 0.000 0.303 118 G HA3 0.703 4.662 3.960 -0.000 0.000 0.303 118 G C -0.575 174.336 174.900 0.017 0.000 1.253 118 G CA -0.704 44.363 45.100 -0.054 0.000 0.974 118 G HN 0.382 nan 8.290 nan 0.000 0.483 119 M N 0.196 119.797 119.600 0.001 0.000 2.530 119 M HA 0.625 5.105 4.480 -0.000 0.000 0.307 119 M C -0.509 175.793 176.300 0.004 0.000 1.161 119 M CA -0.871 54.452 55.300 0.039 0.000 0.903 119 M CB 2.864 35.363 32.600 -0.169 0.000 1.711 119 M HN 0.577 nan 8.290 nan 0.000 0.451 120 A N 3.075 125.921 122.820 0.042 0.000 2.323 120 A HA 0.765 5.085 4.320 -0.000 0.000 0.305 120 A C -1.055 176.507 177.584 -0.037 0.000 1.275 120 A CA -0.528 51.392 52.037 -0.194 0.000 0.804 120 A CB 0.022 18.919 19.000 -0.173 0.000 1.152 120 A HN 0.710 nan 8.150 nan 0.000 0.487 121 I N 1.733 122.259 120.570 -0.073 0.000 2.330 121 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 121 I C 0.501 176.669 176.117 0.086 0.000 1.001 121 I CA -0.323 61.009 61.300 0.053 0.000 1.193 121 I CB 1.624 39.638 38.000 0.022 0.000 1.345 121 I HN 0.673 nan 8.210 nan 0.000 0.461 122 R N 4.398 124.949 120.500 0.085 0.000 2.248 122 R HA 0.567 4.907 4.340 -0.000 0.000 0.328 122 R C -0.581 175.792 176.300 0.121 0.000 1.067 122 R CA 0.195 56.346 56.100 0.085 0.000 0.924 122 R CB 0.571 30.908 30.300 0.062 0.000 1.013 122 R HN 0.666 nan 8.270 nan 0.000 0.454 123 S N 3.900 119.698 115.700 0.164 0.000 2.720 123 S HA 0.155 4.624 4.470 -0.000 0.000 0.278 123 S C -1.227 173.470 174.600 0.162 0.000 1.172 123 S CA -0.652 57.652 58.200 0.174 0.000 1.019 123 S CB 0.587 63.924 63.200 0.228 0.000 1.049 123 S HN 0.848 nan 8.310 nan 0.000 0.483 124 E N 2.921 123.183 120.200 0.102 0.000 2.230 124 E HA -0.230 4.119 4.350 -0.000 0.000 0.206 124 E C 0.834 177.466 176.600 0.054 0.000 1.309 124 E CA 0.695 57.141 56.400 0.077 0.000 0.697 124 E CB -1.890 27.862 29.700 0.087 0.000 1.146 124 E HN 1.562 nan 8.360 nan 0.000 0.363 125 G N 0.254 109.080 108.800 0.043 0.000 2.166 125 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 125 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 125 G C 0.184 175.076 174.900 -0.013 0.000 0.986 125 G CA 1.299 46.411 45.100 0.020 0.000 0.683 125 G HN 0.372 nan 8.290 nan 0.000 0.527 126 K N -1.026 119.364 120.400 -0.017 0.000 2.444 126 K HA 0.792 5.111 4.320 -0.000 0.000 0.252 126 K C -0.451 176.104 176.600 -0.074 0.000 0.993 126 K CA -0.985 55.230 56.287 -0.121 0.000 0.847 126 K CB 1.816 34.130 32.500 -0.309 0.000 1.340 126 K HN 0.097 nan 8.250 nan 0.000 0.446 127 I N 2.577 123.098 120.570 -0.082 0.000 2.439 127 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 127 I C -1.256 174.720 176.117 -0.235 0.000 1.021 127 I CA -0.757 60.488 61.300 -0.091 0.000 1.091 127 I CB 1.040 39.027 38.000 -0.021 0.000 1.242 127 I HN 0.465 nan 8.210 nan 0.000 0.439 128 Y N 5.514 125.717 120.300 -0.161 0.000 2.326 128 Y HA 0.427 4.977 4.550 -0.000 0.000 0.337 128 Y C -0.335 175.388 175.900 -0.296 0.000 1.023 128 Y CA -0.435 57.609 58.100 -0.093 0.000 1.143 128 Y CB 1.016 39.452 38.460 -0.040 0.000 1.183 128 Y HN 0.323 nan 8.280 nan 0.000 0.485 129 F N 2.943 123.035 119.950 0.238 0.000 2.391 129 F HA 0.478 5.005 4.527 -0.000 0.000 0.359 129 F C -0.262 175.567 175.800 0.049 0.000 1.122 129 F CA -0.866 57.229 58.000 0.158 0.000 1.120 129 F CB 0.665 39.845 39.000 0.300 0.000 1.142 129 F HN 0.084 nan 8.300 nan 0.000 0.483 130 V N 2.346 122.291 119.914 0.052 0.000 2.513 130 V HA 0.275 4.395 4.120 -0.000 0.000 0.299 130 V C -0.626 175.406 176.094 -0.103 0.000 1.035 130 V CA -0.828 61.439 62.300 -0.054 0.000 0.889 130 V CB 1.958 33.719 31.823 -0.103 0.000 0.988 130 V HN 0.532 nan 8.190 nan 0.000 0.440 131 D N 3.070 123.378 120.400 -0.154 0.000 2.443 131 D HA 0.268 4.908 4.640 -0.000 0.000 0.221 131 D C 0.883 177.108 176.300 -0.126 0.000 1.097 131 D CA -0.309 53.600 54.000 -0.153 0.000 0.865 131 D CB 1.254 41.952 40.800 -0.171 0.000 1.034 131 D HN 0.449 nan 8.370 nan 0.000 0.511 132 K N 1.630 121.985 120.400 -0.076 0.000 2.280 132 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 132 K C 1.215 177.819 176.600 0.007 0.000 1.047 132 K CA 0.899 57.170 56.287 -0.028 0.000 0.942 132 K CB 0.346 32.832 32.500 -0.023 0.000 0.739 132 K HN 0.383 nan 8.250 nan 0.000 0.457 133 Q N -0.292 119.501 119.800 -0.011 0.000 2.424 133 Q HA 0.151 4.491 4.340 -0.000 0.000 0.204 133 Q C 0.273 176.296 176.000 0.039 0.000 0.933 133 Q CA 0.184 55.996 55.803 0.014 0.000 0.929 133 Q CB 0.033 28.770 28.738 -0.002 0.000 1.037 133 Q HN 0.210 nan 8.270 nan 0.000 0.511 134 A N 1.820 124.650 122.820 0.017 0.000 2.561 134 A HA 0.240 4.559 4.320 -0.000 0.000 0.234 134 A C 0.414 178.148 177.584 0.249 0.000 1.055 134 A CA 0.115 52.184 52.037 0.053 0.000 0.756 134 A CB 0.101 18.996 19.000 -0.175 0.000 0.986 134 A HN 0.294 nan 8.150 nan 0.000 0.505 135 S N 2.894 118.732 115.700 0.230 0.000 2.585 135 S HA 0.517 4.987 4.470 -0.000 0.000 0.277 135 S C 0.138 174.954 174.600 0.359 0.000 1.241 135 S CA -0.879 57.458 58.200 0.228 0.000 1.041 135 S CB 0.877 64.152 63.200 0.125 0.000 0.987 135 S HN 0.752 nan 8.310 nan 0.000 0.512 136 L N 3.090 124.422 121.223 0.182 0.000 2.615 136 L HA 0.169 4.508 4.340 -0.000 0.000 0.284 136 L C 0.171 177.130 176.870 0.150 0.000 1.237 136 L CA 0.650 55.489 54.840 -0.002 0.000 0.905 136 L CB 0.118 42.054 42.059 -0.205 0.000 1.149 136 L HN 1.148 nan 8.230 nan 0.000 0.499 137 S N 2.284 118.153 115.700 0.281 0.000 2.565 137 S HA 0.292 4.762 4.470 -0.000 0.000 0.274 137 S C -1.271 173.508 174.600 0.298 0.000 1.144 137 S CA -1.230 57.110 58.200 0.232 0.000 0.849 137 S CB 1.516 64.859 63.200 0.239 0.000 1.103 137 S HN 0.526 nan 8.310 nan 0.000 0.455 138 D N 1.030 121.535 120.400 0.175 0.000 2.488 138 D HA 0.562 5.201 4.640 -0.000 0.000 0.238 138 D C 0.815 177.266 176.300 0.250 0.000 1.138 138 D CA 1.927 56.031 54.000 0.173 0.000 0.873 138 D CB 0.806 41.660 40.800 0.090 0.000 1.183 138 D HN 1.124 nan 8.370 nan 0.000 0.458 139 G N 0.198 109.178 108.800 0.299 0.000 2.345 139 G HA2 0.222 4.181 3.960 -0.000 0.000 0.285 139 G HA3 0.222 4.181 3.960 -0.000 0.000 0.285 139 G C -1.810 173.281 174.900 0.318 0.000 1.297 139 G CA -1.000 44.247 45.100 0.246 0.000 0.875 139 G HN 0.416 nan 8.290 nan 0.000 0.506 140 L N 0.306 121.613 121.223 0.139 0.000 2.265 140 L HA 0.818 5.158 4.340 -0.000 0.000 0.288 140 L C -1.095 175.788 176.870 0.022 0.000 1.058 140 L CA -0.598 54.316 54.840 0.122 0.000 0.809 140 L CB 0.274 42.373 42.059 0.067 0.000 1.179 140 L HN 0.523 nan 8.230 nan 0.000 0.429 141 W N 4.592 125.874 121.300 -0.030 0.000 2.799 141 W HA 0.535 5.195 4.660 -0.001 0.000 0.349 141 W C -0.981 175.484 176.519 -0.089 0.000 1.100 141 W CA -0.784 56.534 57.345 -0.046 0.000 1.174 141 W CB 1.439 30.878 29.460 -0.035 0.000 1.427 141 W HN 0.257 nan 8.180 nan 0.000 0.547 142 L N 4.117 125.443 121.223 0.171 0.000 2.265 142 L HA 0.720 5.060 4.340 -0.000 0.000 0.288 142 L C -0.369 176.566 176.870 0.108 0.000 1.058 142 L CA -0.683 54.179 54.840 0.036 0.000 0.809 142 L CB 0.115 42.148 42.059 -0.044 0.000 1.179 142 L HN 0.297 nan 8.230 nan 0.000 0.429 143 V N 1.578 121.522 119.914 0.050 0.000 3.141 143 V HA 0.733 4.852 4.120 -0.000 0.000 0.312 143 V C -1.359 174.741 176.094 0.010 0.000 1.157 143 V CA -0.740 61.584 62.300 0.039 0.000 1.041 143 V CB 2.110 33.953 31.823 0.033 0.000 1.071 143 V HN 0.775 nan 8.190 nan 0.000 0.441 144 D N 1.699 122.102 120.400 0.006 0.000 2.469 144 D HA 0.465 5.105 4.640 -0.000 0.000 0.251 144 D C -0.935 175.365 176.300 0.001 0.000 1.173 144 D CA -0.266 53.733 54.000 -0.001 0.000 0.882 144 D CB 1.125 41.921 40.800 -0.007 0.000 1.129 144 D HN 0.693 nan 8.370 nan 0.000 0.549 145 I N 2.982 123.555 120.570 0.006 0.000 2.354 145 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 145 I C 0.404 176.509 176.117 -0.020 0.000 1.007 145 I CA -0.621 60.679 61.300 0.000 0.000 1.167 145 I CB 1.040 39.052 38.000 0.020 0.000 1.320 145 I HN 0.379 nan 8.210 nan 0.000 0.458 146 E N 4.662 124.846 120.200 -0.026 0.000 2.269 146 E HA -0.275 4.075 4.350 -0.000 0.000 0.223 146 E C 1.105 177.691 176.600 -0.023 0.000 1.244 146 E CA 0.893 57.275 56.400 -0.030 0.000 0.713 146 E CB -0.993 28.679 29.700 -0.047 0.000 1.178 146 E HN 1.161 nan 8.360 nan 0.000 0.370 147 G N -1.612 107.179 108.800 -0.016 0.000 2.299 147 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.237 147 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.237 147 G C 0.465 175.360 174.900 -0.008 0.000 1.027 147 G CA -0.040 45.054 45.100 -0.011 0.000 0.619 147 G HN 1.105 nan 8.290 nan 0.000 0.513 148 A N 1.392 124.206 122.820 -0.010 0.000 2.409 148 A HA 0.627 4.946 4.320 -0.000 0.000 0.262 148 A C 0.264 177.846 177.584 -0.002 0.000 1.113 148 A CA 0.051 52.085 52.037 -0.006 0.000 0.790 148 A CB 0.239 19.235 19.000 -0.007 0.000 1.046 148 A HN 0.586 nan 8.150 nan 0.000 0.496 149 I N 2.390 122.957 120.570 -0.004 0.000 2.359 149 I HA 0.578 4.748 4.170 -0.000 0.000 0.294 149 I C 0.620 176.727 176.117 -0.017 0.000 0.987 149 I CA 0.171 61.464 61.300 -0.013 0.000 1.225 149 I CB 0.859 38.846 38.000 -0.022 0.000 1.366 149 I HN 0.812 nan 8.210 nan 0.000 0.466 150 S N 6.975 122.661 115.700 -0.023 0.000 2.611 150 S HA 0.623 5.093 4.470 -0.000 0.000 0.268 150 S C -1.440 173.121 174.600 -0.064 0.000 1.156 150 S CA -0.846 57.332 58.200 -0.037 0.000 0.817 150 S CB 1.754 64.953 63.200 -0.002 0.000 1.122 150 S HN 0.248 nan 8.310 nan 0.000 0.466 151 I N 2.746 123.245 120.570 -0.118 0.000 2.312 151 I HA 0.553 4.723 4.170 -0.000 0.000 0.290 151 I C 0.142 176.220 176.117 -0.065 0.000 1.008 151 I CA -0.321 60.879 61.300 -0.166 0.000 1.226 151 I CB 0.812 38.563 38.000 -0.414 0.000 1.371 151 I HN 0.610 nan 8.210 nan 0.000 0.468 152 R N 3.511 124.012 120.500 0.003 0.000 2.837 152 R HA 0.415 4.755 4.340 -0.000 0.000 0.271 152 R C -0.578 175.763 176.300 0.069 0.000 0.993 152 R CA -1.072 55.036 56.100 0.015 0.000 0.931 152 R CB 2.022 32.312 30.300 -0.017 0.000 1.206 152 R HN 0.403 nan 8.270 nan 0.000 0.474 153 E N 2.292 122.517 120.200 0.043 0.000 2.130 153 E HA 0.298 4.647 4.350 -0.000 0.000 0.284 153 E C -0.960 175.677 176.600 0.062 0.000 1.018 153 E CA -0.221 56.232 56.400 0.089 0.000 0.817 153 E CB 0.375 30.118 29.700 0.072 0.000 1.078 153 E HN 0.416 nan 8.360 nan 0.000 0.396 154 L N 3.701 124.983 121.223 0.099 0.000 2.325 154 L HA 0.581 4.921 4.340 -0.000 0.000 0.278 154 L C -0.068 176.825 176.870 0.038 0.000 1.023 154 L CA -0.758 54.085 54.840 0.005 0.000 0.811 154 L CB 2.081 44.052 42.059 -0.146 0.000 1.249 154 L HN 0.464 nan 8.230 nan 0.000 0.431 155 T N 1.929 116.498 114.554 0.025 0.000 2.937 155 T HA 0.285 4.635 4.350 -0.000 0.000 0.297 155 T C -0.454 174.246 174.700 0.000 0.000 0.991 155 T CA -0.812 61.300 62.100 0.020 0.000 0.990 155 T CB 1.423 70.293 68.868 0.003 0.000 0.991 155 T HN 0.393 nan 8.240 nan 0.000 0.440 156 K N 2.901 123.293 120.400 -0.013 0.000 2.295 156 K HA 0.523 4.843 4.320 -0.000 0.000 0.270 156 K C -0.550 176.044 176.600 -0.011 0.000 1.011 156 K CA -0.276 55.998 56.287 -0.022 0.000 0.953 156 K CB 0.733 33.219 32.500 -0.023 0.000 0.956 156 K HN 0.424 nan 8.250 nan 0.000 0.477 157 L N 3.478 124.697 121.223 -0.008 0.000 2.388 157 L HA 0.404 4.744 4.340 -0.000 0.000 0.264 157 L C -2.169 174.698 176.870 -0.005 0.000 0.998 157 L CA -2.518 52.320 54.840 -0.003 0.000 0.817 157 L CB 2.154 44.218 42.059 0.010 0.000 1.338 157 L HN 0.528 nan 8.230 nan 0.000 0.414 158 P HA -0.032 nan 4.420 nan 0.000 0.264 158 P C 0.562 177.860 177.300 -0.003 0.000 1.179 158 P CA 0.849 63.947 63.100 -0.004 0.000 0.763 158 P CB 0.657 32.356 31.700 -0.003 0.000 0.806 159 G N 2.717 111.514 108.800 -0.005 0.000 2.130 159 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 159 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 159 G C 0.420 175.315 174.900 -0.008 0.000 0.999 159 G CA -0.149 44.948 45.100 -0.004 0.000 0.686 159 G HN 0.618 nan 8.290 nan 0.000 0.515 160 R N -1.365 119.127 120.500 -0.012 0.000 3.422 160 R HA -0.144 4.196 4.340 -0.000 0.000 0.267 160 R C 0.528 176.816 176.300 -0.020 0.000 1.074 160 R CA 1.793 57.881 56.100 -0.020 0.000 0.718 160 R CB -1.670 28.618 30.300 -0.021 0.000 1.157 160 R HN 0.700 nan 8.270 nan 0.000 0.440 161 K N 0.370 120.762 120.400 -0.013 0.000 2.211 161 K HA 0.663 4.983 4.320 -0.000 0.000 0.237 161 K C 0.379 176.972 176.600 -0.012 0.000 1.002 161 K CA -0.781 55.503 56.287 -0.005 0.000 0.885 161 K CB 1.353 33.858 32.500 0.009 0.000 1.136 161 K HN -0.036 nan 8.250 nan 0.000 0.448 162 L N 0.849 122.069 121.223 -0.006 0.000 2.401 162 L HA 0.299 4.639 4.340 -0.000 0.000 0.266 162 L C -0.481 176.389 176.870 0.001 0.000 0.991 162 L CA -0.878 53.951 54.840 -0.019 0.000 0.818 162 L CB 2.028 44.049 42.059 -0.063 0.000 1.321 162 L HN 0.599 nan 8.230 nan 0.000 0.413 163 H N 2.896 121.903 119.070 -0.105 0.000 2.488 163 H HA 0.518 5.074 4.556 -0.000 0.000 0.322 163 H C -1.671 173.522 175.328 -0.225 0.000 1.078 163 H CA -0.452 55.510 56.048 -0.143 0.000 1.260 163 H CB 1.841 31.543 29.762 -0.099 0.000 1.425 163 H HN 0.264 nan 8.280 nan 0.000 0.471 164 V N 5.003 124.503 119.914 -0.690 0.000 2.376 164 V HA 0.538 4.657 4.120 -0.000 0.000 0.287 164 V C 0.060 175.680 176.094 -0.790 0.000 1.015 164 V CA -0.545 61.332 62.300 -0.705 0.000 0.834 164 V CB 0.732 31.944 31.823 -1.019 0.000 1.001 164 V HN 0.914 nan 8.190 nan 0.000 0.428 165 A N 3.163 125.768 122.820 -0.358 0.000 2.350 165 A HA 0.969 5.289 4.320 -0.000 0.000 0.318 165 A C 0.953 178.475 177.584 -0.102 0.000 1.132 165 A CA 0.096 52.010 52.037 -0.204 0.000 0.811 165 A CB 1.742 20.745 19.000 0.005 0.000 1.313 165 A HN 1.761 nan 8.150 nan 0.000 0.454 166 G N -0.989 107.784 108.800 -0.046 0.000 2.380 166 G HA2 0.180 4.140 3.960 -0.000 0.000 0.197 166 G HA3 0.180 4.140 3.960 -0.000 0.000 0.197 166 G C 0.764 175.671 174.900 0.011 0.000 1.001 166 G CA 0.342 45.439 45.100 -0.005 0.000 0.668 166 G HN 1.818 nan 8.290 nan 0.000 0.483 167 G N -0.317 108.490 108.800 0.012 0.000 2.537 167 G HA2 0.515 4.475 3.960 -0.000 0.000 0.297 167 G HA3 0.515 4.475 3.960 -0.000 0.000 0.297 167 G C 0.876 175.804 174.900 0.048 0.000 1.310 167 G CA 0.237 45.369 45.100 0.054 0.000 1.027 167 G HN 0.086 nan 8.290 nan 0.000 0.505 168 K N -1.314 119.119 120.400 0.055 0.000 2.211 168 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 168 K C 0.819 177.449 176.600 0.049 0.000 1.047 168 K CA 0.896 57.210 56.287 0.045 0.000 0.935 168 K CB -0.248 32.276 32.500 0.040 0.000 0.728 168 K HN 0.391 nan 8.250 nan 0.000 0.452 169 V N 1.268 121.225 119.914 0.072 0.000 2.612 169 V HA 0.363 4.482 4.120 -0.000 0.000 0.301 169 V C -2.799 173.354 176.094 0.099 0.000 1.059 169 V CA -2.070 60.275 62.300 0.076 0.000 0.886 169 V CB 2.296 34.166 31.823 0.078 0.000 1.007 169 V HN -0.063 nan 8.190 nan 0.000 0.426 170 P HA 0.463 nan 4.420 nan 0.000 0.272 170 P C -1.017 176.202 177.300 -0.135 0.000 1.230 170 P CA 0.197 63.161 63.100 -0.226 0.000 0.788 170 P CB 0.764 32.318 31.700 -0.243 0.000 0.949 171 F N -2.372 117.424 119.950 -0.258 0.000 2.745 171 F HA 0.694 5.221 4.527 -0.000 0.000 0.316 171 F C -0.726 174.957 175.800 -0.195 0.000 1.155 171 F CA -1.270 56.629 58.000 -0.169 0.000 0.937 171 F CB 1.149 40.088 39.000 -0.102 0.000 1.361 171 F HN 0.198 nan 8.300 nan 0.000 0.472 172 E N -0.009 120.293 120.200 0.169 0.000 2.320 172 E HA 0.770 5.119 4.350 -0.000 0.000 0.264 172 E C -1.388 175.331 176.600 0.200 0.000 0.923 172 E CA -0.722 55.736 56.400 0.098 0.000 0.796 172 E CB 2.598 32.343 29.700 0.074 0.000 1.262 172 E HN 1.005 nan 8.360 nan 0.000 0.428 173 C N -1.267 118.105 119.300 0.120 0.000 3.165 173 C HA 0.723 5.183 4.460 -0.000 0.000 0.345 173 C C 0.271 175.288 174.990 0.044 0.000 1.367 173 C CA -0.933 58.143 59.018 0.098 0.000 1.205 173 C CB -0.152 27.680 27.740 0.154 0.000 1.447 173 C HN 0.844 nan 8.230 nan 0.000 0.451 174 G N -0.104 108.710 108.800 0.023 0.000 2.503 174 G HA2 0.503 4.462 3.960 -0.000 0.000 0.257 174 G HA3 0.503 4.462 3.960 -0.000 0.000 0.257 174 G C 0.611 175.502 174.900 -0.015 0.000 1.214 174 G CA -0.094 45.006 45.100 0.000 0.000 0.839 174 G HN 1.862 nan 8.290 nan 0.000 0.559 175 I N -0.944 119.605 120.570 -0.035 0.000 2.700 175 I HA -0.077 4.092 4.170 -0.000 0.000 0.261 175 I C 0.971 177.055 176.117 -0.056 0.000 1.219 175 I CA 1.399 62.661 61.300 -0.064 0.000 1.463 175 I CB 0.168 38.117 38.000 -0.085 0.000 1.092 175 I HN 0.258 nan 8.210 nan 0.000 0.452 176 D N 1.099 121.477 120.400 -0.037 0.000 2.355 176 D HA -0.062 4.578 4.640 -0.000 0.000 0.218 176 D C 1.044 177.329 176.300 -0.025 0.000 1.004 176 D CA 0.567 54.548 54.000 -0.031 0.000 0.880 176 D CB -0.088 40.697 40.800 -0.024 0.000 0.911 176 D HN 0.522 nan 8.370 nan 0.000 0.528 177 D N 0.147 120.536 120.400 -0.018 0.000 2.349 177 D HA 0.040 4.679 4.640 -0.000 0.000 0.215 177 D C 0.902 177.196 176.300 -0.011 0.000 1.016 177 D CA 0.074 54.066 54.000 -0.013 0.000 0.870 177 D CB 1.310 42.108 40.800 -0.002 0.000 0.917 177 D HN 0.246 nan 8.370 nan 0.000 0.524 178 I N -0.031 120.528 120.570 -0.019 0.000 2.828 178 I HA 0.361 4.531 4.170 -0.000 0.000 0.302 178 I C -1.472 174.619 176.117 -0.044 0.000 1.101 178 I CA -0.797 60.491 61.300 -0.021 0.000 1.031 178 I CB 2.843 40.837 38.000 -0.010 0.000 1.231 178 I HN -0.348 nan 8.210 nan 0.000 0.427 179 K N 4.590 124.969 120.400 -0.035 0.000 2.274 179 K HA 0.491 4.811 4.320 -0.000 0.000 0.262 179 K C -0.817 175.762 176.600 -0.036 0.000 0.961 179 K CA -0.411 55.854 56.287 -0.037 0.000 0.833 179 K CB 1.242 33.731 32.500 -0.019 0.000 1.102 179 K HN 0.755 nan 8.250 nan 0.000 0.436 180 T N 2.316 116.838 114.554 -0.053 0.000 2.744 180 T HA 0.292 4.642 4.350 -0.000 0.000 0.291 180 T C 1.101 175.865 174.700 0.107 0.000 0.957 180 T CA -0.799 61.298 62.100 -0.005 0.000 1.002 180 T CB 0.752 69.501 68.868 -0.197 0.000 0.919 180 T HN 0.567 nan 8.240 nan 0.000 0.468 181 L N 2.081 123.388 121.223 0.141 0.000 2.416 181 L HA 0.479 4.819 4.340 -0.000 0.000 0.216 181 L C 1.385 178.326 176.870 0.118 0.000 1.098 181 L CA 0.125 55.014 54.840 0.082 0.000 0.840 181 L CB -0.217 41.838 42.059 -0.006 0.000 0.981 181 L HN 1.043 nan 8.230 nan 0.000 0.462 182 G N -0.048 108.906 108.800 0.258 0.000 2.340 182 G HA2 0.198 4.158 3.960 -0.000 0.000 0.300 182 G HA3 0.198 4.158 3.960 -0.000 0.000 0.300 182 G C -1.829 172.886 174.900 -0.308 0.000 1.488 182 G CA -0.891 44.246 45.100 0.062 0.000 0.878 182 G HN -0.058 nan 8.290 nan 0.000 0.618 183 R N 0.210 120.197 120.500 -0.855 0.000 2.368 183 R HA 0.636 4.976 4.340 -0.000 0.000 0.302 183 R C -0.157 175.821 176.300 -0.537 0.000 1.002 183 R CA -0.577 54.767 56.100 -1.260 0.000 0.929 183 R CB 1.400 30.775 30.300 -1.542 0.000 1.073 183 R HN 0.380 nan 8.270 nan 0.000 0.464 184 V N 6.112 125.795 119.914 -0.386 0.000 2.521 184 V HA 0.004 4.124 4.120 -0.000 0.000 0.286 184 V C 1.243 177.304 176.094 -0.056 0.000 1.034 184 V CA -0.018 62.223 62.300 -0.098 0.000 1.045 184 V CB 1.132 32.976 31.823 0.035 0.000 0.974 184 V HN 0.821 nan 8.190 nan 0.000 0.480 185 V N 1.760 121.707 119.914 0.054 0.000 3.565 185 V HA 0.694 4.813 4.120 -0.000 0.000 0.260 185 V C 0.750 176.973 176.094 0.215 0.000 1.231 185 V CA 0.849 63.207 62.300 0.097 0.000 1.100 185 V CB 0.013 31.892 31.823 0.094 0.000 0.807 185 V HN 0.951 nan 8.190 nan 0.000 0.454 186 G N -0.850 108.141 108.800 0.318 0.000 2.601 186 G HA2 0.593 4.552 3.960 -0.000 0.000 0.291 186 G HA3 0.593 4.552 3.960 -0.000 0.000 0.291 186 G C -1.939 173.215 174.900 0.422 0.000 1.456 186 G CA -0.187 45.114 45.100 0.334 0.000 0.804 186 G HN 0.383 nan 8.290 nan 0.000 0.499 187 V N 0.301 120.402 119.914 0.312 0.000 2.808 187 V HA 0.579 4.699 4.120 -0.000 0.000 0.308 187 V C -1.492 174.748 176.094 0.244 0.000 1.099 187 V CA -0.808 61.616 62.300 0.206 0.000 0.920 187 V CB 1.849 33.657 31.823 -0.025 0.000 1.014 187 V HN 0.903 nan 8.190 nan 0.000 0.425 188 Y N 2.684 123.074 120.300 0.151 0.000 2.393 188 Y HA 0.787 5.336 4.550 -0.000 0.000 0.341 188 Y C -0.082 175.827 175.900 0.014 0.000 0.988 188 Y CA -0.068 58.124 58.100 0.154 0.000 1.078 188 Y CB 2.068 40.724 38.460 0.326 0.000 1.203 188 Y HN 0.659 nan 8.280 nan 0.000 0.453 189 S N 3.727 118.916 115.700 -0.852 0.000 2.546 189 S HA 0.354 4.824 4.470 -0.000 0.000 0.274 189 S C -0.278 173.864 174.600 -0.763 0.000 1.121 189 S CA -0.626 57.191 58.200 -0.638 0.000 0.887 189 S CB 1.472 64.483 63.200 -0.316 0.000 1.094 189 S HN 0.913 nan 8.310 nan 0.000 0.474 190 E N 1.005 120.948 120.200 -0.429 0.000 2.290 190 E HA 0.098 4.448 4.350 -0.000 0.000 0.197 190 E C 0.418 176.936 176.600 -0.136 0.000 0.948 190 E CA 0.393 56.652 56.400 -0.234 0.000 0.895 190 E CB 0.369 30.030 29.700 -0.065 0.000 0.865 190 E HN 0.536 nan 8.360 nan 0.000 0.486 191 V N 1.617 121.457 119.914 -0.122 0.000 2.372 191 V HA 0.265 4.385 4.120 -0.000 0.000 0.261 191 V C -0.099 175.952 176.094 -0.072 0.000 1.055 191 V CA -1.000 61.257 62.300 -0.073 0.000 0.930 191 V CB 0.212 32.007 31.823 -0.045 0.000 1.031 191 V HN -0.064 nan 8.190 nan 0.000 0.479 192 N N 0.000 118.666 118.700 -0.057 0.000 1.763 192 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 192 N CA 0.000 53.022 53.050 -0.048 0.000 0.885 192 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667