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 2dno_1_A DATA FIRST_RESID 59 DATA SEQUENCE GSSGSSGSRG EDRKLFVGML GKQQTDEDVR KMFEPFGTID ECTVLRGPDG DATA SEQUENCE TSKGCAFVKF QTHAEAQAAI NTLHSSRTLP GASSSLVVKF ADTEKESGPS DATA SEQUENCE SG 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 59 G HA2 0.000 nan 3.960 nan 0.000 0.244 59 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 59 G C 0.000 174.902 174.900 0.004 0.000 0.946 59 G CA 0.000 45.102 45.100 0.003 0.000 0.502 60 S N -0.838 114.864 115.700 0.005 0.000 3.486 60 S HA -0.248 4.226 4.470 0.006 0.000 0.371 60 S C -0.516 174.087 174.600 0.005 0.000 1.001 60 S CA 1.568 59.771 58.200 0.005 0.000 1.164 60 S CB -0.566 62.637 63.200 0.005 0.000 0.911 60 S HN 0.406 8.719 8.310 0.005 0.000 0.472 61 S N -0.604 115.099 115.700 0.005 0.000 2.579 61 S HA 0.074 4.547 4.470 0.005 0.000 0.290 61 S C -0.396 174.207 174.600 0.005 0.000 1.123 61 S CA 0.779 58.981 58.200 0.004 0.000 0.894 61 S CB 1.023 64.224 63.200 0.003 0.000 1.095 61 S HN -0.664 7.639 8.310 0.005 0.010 0.450 62 G N 7.334 116.138 108.800 0.006 0.000 3.038 62 G HA2 -0.176 3.788 3.960 0.006 0.000 0.197 62 G HA3 -0.176 3.788 3.960 0.007 0.000 0.197 62 G C -0.007 174.900 174.900 0.011 0.000 1.925 62 G CA 0.177 45.281 45.100 0.007 0.000 1.405 62 G HN 0.677 8.971 8.290 0.006 0.000 0.524 63 S N 2.266 117.972 115.700 0.011 0.000 2.348 63 S HA -0.138 4.342 4.470 0.016 0.000 0.221 63 S C 0.008 174.620 174.600 0.021 0.000 1.033 63 S CA 1.308 59.516 58.200 0.014 0.000 1.010 63 S CB 0.036 63.241 63.200 0.008 0.000 0.891 63 S HN 0.106 8.422 8.310 0.009 0.000 0.442 64 S N -0.080 115.632 115.700 0.020 0.000 2.516 64 S HA -0.103 4.393 4.470 0.043 0.000 0.282 64 S C -0.375 174.240 174.600 0.024 0.000 1.286 64 S CA 1.095 59.312 58.200 0.029 0.000 1.066 64 S CB 0.039 63.254 63.200 0.024 0.000 0.884 64 S HN -0.432 7.887 8.310 0.015 0.000 0.491 65 G N 4.234 113.055 108.800 0.034 0.000 2.237 65 G HA2 -0.078 3.883 3.960 0.002 0.000 0.234 65 G HA3 -0.078 3.885 3.960 0.004 0.000 0.234 65 G C -1.186 173.718 174.900 0.006 0.000 1.842 65 G CA -0.483 44.624 45.100 0.012 0.000 1.208 65 G HN 0.187 8.512 8.290 0.058 0.000 0.644 66 S N 1.838 117.538 115.700 0.001 0.000 2.536 66 S HA 0.243 4.691 4.470 -0.038 0.000 0.298 66 S C -0.579 173.933 174.600 -0.146 0.000 1.083 66 S CA -0.530 57.638 58.200 -0.054 0.000 0.995 66 S CB 2.061 65.252 63.200 -0.015 0.000 1.058 66 S HN -0.142 8.181 8.310 0.021 0.000 0.488 67 R N 1.959 122.356 120.500 -0.171 0.000 2.457 67 R HA 0.143 4.393 4.340 -0.152 0.000 0.284 67 R C -0.180 175.950 176.300 -0.283 0.000 1.024 67 R CA 0.484 56.478 56.100 -0.176 0.000 1.025 67 R CB 0.637 30.873 30.300 -0.106 0.000 1.063 67 R HN 0.423 8.612 8.270 -0.135 0.000 0.493 68 G N 3.612 112.279 108.800 -0.220 0.000 2.859 68 G HA2 -0.186 3.703 3.960 -0.118 0.000 0.251 68 G HA3 -0.186 3.611 3.960 -0.272 0.000 0.251 68 G C -0.844 173.943 174.900 -0.189 0.000 0.978 68 G CA -0.630 44.343 45.100 -0.213 0.000 1.270 68 G HN 0.348 8.543 8.290 -0.159 0.000 0.601 69 E N 2.682 122.838 120.200 -0.072 0.000 1.774 69 E HA -0.158 4.253 4.350 0.101 0.000 0.265 69 E C -1.365 175.298 176.600 0.106 0.000 1.207 69 E CA 0.335 56.751 56.400 0.026 0.000 1.054 69 E CB -0.413 29.270 29.700 -0.030 0.000 1.074 69 E HN 0.158 8.472 8.360 -0.076 0.000 0.433 70 D N 3.481 123.995 120.400 0.191 0.000 2.616 70 D HA 0.241 4.981 4.640 0.167 0.000 0.238 70 D C -0.566 175.917 176.300 0.304 0.000 1.354 70 D CA -0.351 53.774 54.000 0.207 0.000 0.970 70 D CB 2.349 43.244 40.800 0.158 0.000 1.369 70 D HN -0.205 8.264 8.370 0.209 0.026 0.585 71 R N 2.589 123.240 120.500 0.251 0.000 2.115 71 R HA -0.350 4.124 4.340 0.224 0.000 0.239 71 R C 0.770 177.213 176.300 0.238 0.000 1.133 71 R CA 2.464 58.705 56.100 0.236 0.000 0.935 71 R CB 0.184 30.608 30.300 0.206 0.000 0.853 71 R HN 0.264 8.662 8.270 0.212 0.000 0.433 72 K N -0.754 119.770 120.400 0.205 0.000 2.600 72 K HA -0.220 4.434 4.320 0.198 -0.214 0.280 72 K C -0.556 176.200 176.600 0.259 0.000 0.971 72 K CA 1.189 57.599 56.287 0.204 0.000 1.053 72 K CB 0.227 32.806 32.500 0.131 0.000 0.856 72 K HN -0.305 8.048 8.250 0.172 0.000 0.495 73 L N 1.029 122.424 121.223 0.287 0.000 2.371 73 L HA 0.221 4.803 4.340 0.251 -0.092 0.262 73 L C -1.739 175.363 176.870 0.387 0.000 1.006 73 L CA -1.459 53.539 54.840 0.264 0.000 0.818 73 L CB 4.268 46.412 42.059 0.142 0.000 1.354 73 L HN 0.221 8.535 8.230 0.292 0.091 0.415 74 F N 3.478 123.535 119.950 0.178 0.000 2.361 74 F HA 0.347 4.816 4.527 -0.097 0.000 0.364 74 F C -2.343 173.442 175.800 -0.025 0.000 1.117 74 F CA -1.650 56.378 58.000 0.046 0.000 1.071 74 F CB 1.863 40.934 39.000 0.119 0.000 1.188 74 F HN 0.738 9.163 8.300 0.387 0.107 0.464 75 V N 8.831 128.337 119.914 -0.680 0.000 2.539 75 V HA 0.751 4.920 4.120 -0.178 -0.156 0.292 75 V C -0.203 175.416 176.094 -0.792 0.000 1.045 75 V CA -1.863 60.154 62.300 -0.473 0.000 0.945 75 V CB 1.533 33.211 31.823 -0.243 0.000 0.993 75 V HN 0.500 8.238 8.190 -0.754 0.000 0.464 76 G N 3.605 112.178 108.800 -0.378 0.000 3.105 76 G HA2 0.642 4.523 3.960 -0.396 0.000 0.277 76 G HA3 0.642 4.521 3.960 -0.136 0.000 0.277 76 G C -1.077 173.763 174.900 -0.100 0.000 1.375 76 G CA -1.143 43.796 45.100 -0.269 0.000 0.962 76 G HN 0.316 8.416 8.290 -0.156 0.096 0.541 77 M N -2.454 117.116 119.600 -0.051 0.000 2.302 77 M HA -0.383 4.088 4.480 -0.015 0.000 0.200 77 M C -1.502 174.778 176.300 -0.034 0.000 0.366 77 M CA 0.230 55.516 55.300 -0.024 0.000 0.440 77 M CB -2.773 29.825 32.600 -0.003 0.000 1.475 77 M HN 0.278 8.545 8.290 -0.038 0.000 0.905 78 L N -1.882 119.303 121.223 -0.064 0.000 2.357 78 L HA 0.176 4.492 4.340 -0.041 0.000 0.273 78 L C 0.013 176.855 176.870 -0.045 0.000 1.080 78 L CA -0.553 54.250 54.840 -0.063 0.000 0.803 78 L CB 1.712 43.705 42.059 -0.110 0.000 1.174 78 L HN -1.034 7.138 8.230 -0.085 0.007 0.443 79 G N -1.153 107.626 108.800 -0.034 0.000 2.454 79 G HA2 0.320 4.265 3.960 -0.025 0.000 0.329 79 G HA3 0.320 4.269 3.960 -0.018 0.000 0.329 79 G C -0.387 174.496 174.900 -0.029 0.000 1.177 79 G CA -1.411 43.673 45.100 -0.026 0.000 0.951 79 G HN 0.050 8.321 8.290 -0.031 0.000 0.485 80 K N 1.435 121.821 120.400 -0.024 0.000 2.160 80 K HA -0.423 3.879 4.320 -0.029 0.000 0.206 80 K C 0.816 177.402 176.600 -0.023 0.000 1.047 80 K CA 2.547 58.820 56.287 -0.024 0.000 0.930 80 K CB -0.716 31.773 32.500 -0.018 0.000 0.720 80 K HN 0.395 8.633 8.250 -0.020 0.000 0.450 81 Q N -1.588 118.202 119.800 -0.018 0.000 2.046 81 Q HA -0.194 4.138 4.340 -0.015 0.000 0.200 81 Q C 0.038 176.027 176.000 -0.019 0.000 0.975 81 Q CA 1.652 57.446 55.803 -0.015 0.000 0.836 81 Q CB 0.079 28.811 28.738 -0.010 0.000 0.896 81 Q HN -0.110 8.120 8.270 -0.016 0.030 0.428 82 Q N -1.567 118.220 119.800 -0.021 0.000 2.313 82 Q HA -0.088 4.475 4.340 -0.018 -0.234 0.266 82 Q C -0.053 175.920 176.000 -0.045 0.000 0.989 82 Q CA 0.310 56.098 55.803 -0.025 0.000 0.890 82 Q CB 0.405 29.131 28.738 -0.019 0.000 1.200 82 Q HN -0.472 7.711 8.270 -0.020 0.076 0.396 83 T N -1.083 113.441 114.554 -0.049 0.000 2.804 83 T HA 0.368 4.674 4.350 -0.073 0.000 0.290 83 T C -0.218 174.433 174.700 -0.082 0.000 1.099 83 T CA -2.296 59.766 62.100 -0.063 0.000 1.011 83 T CB 3.260 72.100 68.868 -0.047 0.000 1.291 83 T HN 0.398 8.964 8.240 -0.039 -0.349 0.523 84 D N -0.395 119.952 120.400 -0.089 0.000 2.200 84 D HA -0.398 4.156 4.640 -0.145 0.000 0.192 84 D C 1.842 178.088 176.300 -0.090 0.000 1.008 84 D CA 3.736 57.673 54.000 -0.105 0.000 0.872 84 D CB -0.234 40.517 40.800 -0.082 0.000 0.923 84 D HN 0.384 8.707 8.370 -0.079 0.000 0.447 85 E N -0.374 119.790 120.200 -0.061 0.000 2.023 85 E HA -0.406 3.917 4.350 -0.045 0.000 0.196 85 E C 1.829 178.409 176.600 -0.034 0.000 1.003 85 E CA 3.152 59.526 56.400 -0.043 0.000 0.809 85 E CB 0.018 29.700 29.700 -0.031 0.000 0.755 85 E HN -0.642 7.671 8.360 -0.055 0.014 0.449 86 D N -0.550 119.834 120.400 -0.027 0.000 2.088 86 D HA -0.311 4.335 4.640 0.010 0.000 0.191 86 D C 2.600 178.912 176.300 0.019 0.000 0.992 86 D CA 3.249 57.249 54.000 -0.000 0.000 0.831 86 D CB -0.242 40.559 40.800 0.002 0.000 0.973 86 D HN -0.533 7.817 8.370 -0.033 0.000 0.447 87 V N 0.582 120.472 119.914 -0.039 0.000 2.278 87 V HA -0.629 3.530 4.120 0.064 0.000 0.251 87 V C 2.014 178.055 176.094 -0.088 0.000 1.062 87 V CA 4.157 66.385 62.300 -0.121 0.000 1.038 87 V CB -0.259 31.327 31.823 -0.395 0.000 0.646 87 V HN -0.102 8.047 8.190 -0.068 0.000 0.447 88 R N -0.866 119.562 120.500 -0.119 0.000 2.082 88 R HA -0.395 3.857 4.340 -0.148 0.000 0.234 88 R C 1.948 178.254 176.300 0.011 0.000 1.136 88 R CA 3.736 59.783 56.100 -0.089 0.000 0.935 88 R CB -0.287 29.957 30.300 -0.095 0.000 0.842 88 R HN 0.072 8.152 8.270 -0.129 0.113 0.430 89 K N -1.191 119.218 120.400 0.015 0.000 2.362 89 K HA -0.212 4.113 4.320 0.008 0.000 0.200 89 K C 1.814 178.454 176.600 0.066 0.000 1.046 89 K CA 2.575 58.877 56.287 0.024 0.000 0.952 89 K CB 0.015 32.518 32.500 0.005 0.000 0.753 89 K HN -0.225 8.022 8.250 -0.006 0.000 0.466 90 M N -1.503 118.191 119.600 0.157 0.000 2.476 90 M HA -0.142 4.406 4.480 0.114 0.000 0.262 90 M C 0.346 176.862 176.300 0.360 0.000 1.111 90 M CA 2.953 58.393 55.300 0.232 0.000 1.127 90 M CB 1.005 33.782 32.600 0.297 0.000 1.376 90 M HN 0.049 8.178 8.290 0.153 0.253 0.465 91 F N -3.204 116.803 119.950 0.095 0.000 2.678 91 F HA 0.106 4.920 4.527 0.477 0.000 0.291 91 F C 1.954 177.893 175.800 0.232 0.000 1.123 91 F CA 0.883 59.034 58.000 0.251 0.000 1.395 91 F CB 0.713 39.782 39.000 0.116 0.000 1.121 91 F HN -0.015 8.368 8.300 0.476 0.202 0.592 92 E N 1.003 121.320 120.200 0.195 0.000 2.085 92 E HA -0.014 4.575 4.350 0.077 -0.192 0.194 92 E C -0.410 176.236 176.600 0.076 0.000 0.994 92 E CA 4.440 60.896 56.400 0.095 0.000 0.801 92 E CB -2.286 27.422 29.700 0.014 0.000 0.743 92 E HN 0.226 8.593 8.360 0.170 0.096 0.453 93 P HA -0.186 4.085 4.420 -0.248 0.000 0.221 93 P C -0.369 176.621 177.300 -0.516 0.000 1.141 93 P CA 1.933 64.799 63.100 -0.390 0.000 0.794 93 P CB -0.246 31.055 31.700 -0.664 0.000 0.764 94 F N -4.357 115.689 119.950 0.161 0.000 2.855 94 F HA 0.185 4.728 4.527 0.027 0.000 0.317 94 F C -1.393 174.528 175.800 0.201 0.000 1.169 94 F CA -0.966 57.091 58.000 0.095 0.000 1.299 94 F CB 0.231 39.210 39.000 -0.034 0.000 0.962 94 F HN -0.617 7.584 8.300 0.174 0.204 0.506 95 G N -1.327 107.734 108.800 0.434 0.000 2.334 95 G HA2 -0.187 4.162 3.960 0.283 0.000 0.566 95 G HA3 -0.187 4.168 3.960 0.660 0.000 0.566 95 G C -2.575 172.578 174.900 0.422 0.000 1.413 95 G CA -0.227 45.169 45.100 0.493 0.000 0.993 95 G HN -0.066 8.245 8.290 0.271 0.141 0.642 96 T N 3.309 118.033 114.554 0.283 0.000 2.729 96 T HA 0.106 4.712 4.350 0.062 -0.218 0.296 96 T C -0.084 174.628 174.700 0.020 0.000 0.928 96 T CA 0.666 62.833 62.100 0.112 0.000 1.045 96 T CB 0.449 69.368 68.868 0.085 0.000 0.902 96 T HN 0.109 8.522 8.240 0.289 0.000 0.500 97 I N 7.375 127.853 120.570 -0.154 0.000 2.519 97 I HA -0.343 3.728 4.170 -0.356 -0.115 0.287 97 I C -1.408 174.642 176.117 -0.112 0.000 1.047 97 I CA 1.284 62.423 61.300 -0.268 0.000 1.381 97 I CB 0.688 38.470 38.000 -0.363 0.000 1.417 97 I HN 0.058 8.625 8.210 -0.129 -0.434 0.540 98 D N 5.101 125.454 120.400 -0.079 0.000 2.597 98 D HA 0.125 4.748 4.640 -0.029 0.000 0.261 98 D C -0.439 175.838 176.300 -0.038 0.000 1.023 98 D CA 1.452 55.432 54.000 -0.033 0.000 0.927 98 D CB 2.796 43.599 40.800 0.005 0.000 1.168 98 D HN 0.571 8.885 8.370 -0.092 0.000 0.491 99 E N -0.649 119.525 120.200 -0.043 0.000 2.241 99 E HA 0.298 4.627 4.350 -0.035 0.000 0.263 99 E C -2.424 174.145 176.600 -0.051 0.000 0.882 99 E CA -1.002 55.378 56.400 -0.034 0.000 0.769 99 E CB 2.255 31.949 29.700 -0.010 0.000 1.185 99 E HN -0.557 7.774 8.360 -0.047 0.000 0.415 100 C N 6.880 126.144 119.300 -0.059 0.000 2.381 100 C HA 0.771 5.349 4.460 -0.069 -0.159 0.328 100 C C -1.347 173.616 174.990 -0.046 0.000 1.190 100 C CA -1.839 57.132 59.018 -0.078 0.000 1.369 100 C CB 1.461 29.117 27.740 -0.139 0.000 2.029 100 C HN 0.594 8.794 8.230 -0.051 0.000 0.448 101 T N 10.105 124.657 114.554 -0.003 0.000 2.848 101 T HA 0.372 4.717 4.350 -0.007 0.000 0.285 101 T C -2.209 172.498 174.700 0.012 0.000 0.995 101 T CA -1.018 61.095 62.100 0.022 0.000 0.970 101 T CB 2.730 71.642 68.868 0.074 0.000 0.976 101 T HN 0.508 8.764 8.240 0.027 0.000 0.441 102 V N 5.009 124.906 119.914 -0.028 0.000 2.532 102 V HA 0.125 4.173 4.120 -0.120 0.000 0.295 102 V C -0.748 175.328 176.094 -0.029 0.000 1.041 102 V CA -1.209 61.050 62.300 -0.069 0.000 0.926 102 V CB 0.985 32.755 31.823 -0.088 0.000 0.992 102 V HN 0.488 8.663 8.190 -0.025 0.000 0.457 103 L N 7.964 129.152 121.223 -0.059 0.000 2.268 103 L HA 0.235 4.594 4.340 0.032 0.000 0.289 103 L C -1.289 175.566 176.870 -0.025 0.000 1.064 103 L CA -0.351 54.481 54.840 -0.014 0.000 0.824 103 L CB -0.823 41.225 42.059 -0.019 0.000 1.202 103 L HN 0.141 8.293 8.230 -0.131 0.000 0.433 104 R N 2.721 123.218 120.500 -0.006 0.000 2.912 104 R HA 0.535 4.985 4.340 -0.017 -0.120 0.262 104 R C -0.305 175.997 176.300 0.003 0.000 1.057 104 R CA -1.715 54.379 56.100 -0.010 0.000 0.981 104 R CB 4.088 34.379 30.300 -0.015 0.000 1.201 104 R HN -0.253 8.021 8.270 0.007 0.000 0.484 105 G N 0.024 108.825 108.800 0.001 0.000 2.714 105 G HA2 0.479 4.446 3.960 0.011 0.000 0.197 105 G HA3 0.479 4.442 3.960 0.005 0.000 0.197 105 G C -1.015 173.887 174.900 0.004 0.000 1.449 105 G CA -0.735 44.369 45.100 0.006 0.000 1.065 105 G HN -0.181 8.106 8.290 -0.004 0.000 0.575 106 P HA 0.091 4.513 4.420 0.004 0.000 0.216 106 P C 0.766 178.066 177.300 0.000 0.000 1.156 106 P CA 1.251 64.353 63.100 0.003 0.000 0.855 106 P CB 0.297 31.999 31.700 0.004 0.000 0.786 107 D N 1.153 121.553 120.400 -0.001 0.000 2.663 107 D HA 0.047 4.686 4.640 -0.002 0.000 0.243 107 D C 0.032 176.329 176.300 -0.005 0.000 1.218 107 D CA -0.421 53.578 54.000 -0.003 0.000 0.846 107 D CB -2.240 38.559 40.800 -0.003 0.000 1.014 107 D HN 0.123 8.493 8.370 0.000 0.000 0.476 108 G N -1.473 107.324 108.800 -0.006 0.000 2.449 108 G HA2 -0.466 3.488 3.960 -0.009 0.000 0.304 108 G HA3 -0.466 3.488 3.960 -0.010 0.000 0.304 108 G C -1.148 173.745 174.900 -0.012 0.000 0.962 108 G CA 0.667 45.762 45.100 -0.009 0.000 0.943 108 G HN -0.474 7.693 8.290 -0.004 0.122 0.514 109 T N -0.034 114.513 114.554 -0.011 0.000 2.744 109 T HA -0.063 4.278 4.350 -0.016 0.000 0.291 109 T C -0.682 174.006 174.700 -0.020 0.000 0.957 109 T CA -0.385 61.706 62.100 -0.014 0.000 1.002 109 T CB 1.217 70.079 68.868 -0.010 0.000 0.919 109 T HN -0.582 7.635 8.240 -0.008 0.018 0.468 110 S N 6.270 121.953 115.700 -0.028 0.000 2.643 110 S HA -0.244 4.199 4.470 -0.046 0.000 0.329 110 S C 0.674 175.251 174.600 -0.039 0.000 1.193 110 S CA 0.436 58.611 58.200 -0.041 0.000 1.293 110 S CB -0.307 62.863 63.200 -0.050 0.000 1.205 110 S HN 0.443 8.737 8.310 -0.026 0.000 0.550 111 K N 5.688 126.067 120.400 -0.035 0.000 2.173 111 K HA -0.229 4.082 4.320 -0.015 0.000 0.207 111 K C 0.801 177.379 176.600 -0.036 0.000 1.046 111 K CA 1.475 57.747 56.287 -0.025 0.000 0.929 111 K CB 0.061 32.552 32.500 -0.015 0.000 0.720 111 K HN 0.049 8.278 8.250 -0.034 0.000 0.453 112 G N -2.588 106.172 108.800 -0.067 0.000 2.188 112 G HA2 -0.138 3.948 3.960 -0.081 0.000 0.112 112 G HA3 -0.138 3.791 3.960 -0.052 0.000 0.112 112 G C -1.862 172.948 174.900 -0.151 0.000 1.048 112 G CA -0.586 44.465 45.100 -0.082 0.000 0.720 112 G HN -0.021 8.197 8.290 -0.081 0.024 0.487 113 C N -4.602 114.565 119.300 -0.222 0.000 3.241 113 C HA 0.831 5.162 4.460 -0.512 -0.178 0.348 113 C C -2.514 172.203 174.990 -0.455 0.000 1.180 113 C CA -2.069 56.691 59.018 -0.430 0.000 1.273 113 C CB 2.881 30.354 27.740 -0.444 0.000 1.620 113 C HN -0.545 7.578 8.230 -0.178 0.000 0.510 114 A N -0.058 122.383 122.820 -0.632 0.000 2.566 114 A HA 0.411 4.483 4.320 -0.412 0.000 0.297 114 A C -2.600 174.631 177.584 -0.588 0.000 1.059 114 A CA -0.356 51.377 52.037 -0.506 0.000 0.691 114 A CB 3.573 22.363 19.000 -0.349 0.000 1.282 114 A HN 0.436 8.110 8.150 -0.793 0.000 0.401 115 F N 0.380 120.242 119.950 -0.147 0.000 2.404 115 F HA 0.858 5.572 4.527 -0.061 -0.224 0.339 115 F C -0.299 175.430 175.800 -0.119 0.000 1.105 115 F CA -1.263 56.688 58.000 -0.080 0.000 1.087 115 F CB 2.423 41.422 39.000 -0.001 0.000 1.143 115 F HN 0.457 8.719 8.300 -0.062 0.000 0.491 116 V N 1.718 121.697 119.914 0.108 0.000 2.656 116 V HA 0.291 4.362 4.120 -0.082 0.000 0.307 116 V C -1.703 174.446 176.094 0.091 0.000 1.051 116 V CA -0.888 61.407 62.300 -0.008 0.000 0.893 116 V CB 3.571 35.335 31.823 -0.098 0.000 0.999 116 V HN 0.399 8.710 8.190 0.203 0.000 0.426 117 K N 6.736 127.140 120.400 0.007 0.000 2.527 117 K HA 0.416 4.837 4.320 0.168 0.000 0.240 117 K C -1.549 175.071 176.600 0.035 0.000 0.989 117 K CA -1.866 54.466 56.287 0.075 0.000 0.985 117 K CB 1.919 34.450 32.500 0.053 0.000 1.221 117 K HN 0.413 8.618 8.250 -0.076 0.000 0.458 118 F N 3.979 123.972 119.950 0.072 0.000 2.435 118 F HA -0.188 4.471 4.527 0.078 -0.085 0.316 118 F C 0.771 176.612 175.800 0.068 0.000 1.220 118 F CA 1.802 59.846 58.000 0.074 0.000 1.241 118 F CB 0.663 39.707 39.000 0.073 0.000 1.234 118 F HN 0.502 9.091 8.300 0.481 0.000 0.569 119 Q N -1.097 118.869 119.800 0.278 0.000 2.167 119 Q HA -0.263 4.152 4.340 0.124 0.000 0.202 119 Q C -0.335 175.769 176.000 0.173 0.000 0.970 119 Q CA 2.646 58.553 55.803 0.173 0.000 0.855 119 Q CB 0.857 29.682 28.738 0.144 0.000 0.911 119 Q HN 0.382 8.863 8.270 0.352 0.000 0.438 120 T N -8.168 106.512 114.554 0.211 0.000 2.843 120 T HA 0.197 4.650 4.350 0.172 0.000 0.302 120 T C -0.509 174.308 174.700 0.195 0.000 1.232 120 T CA -1.847 60.362 62.100 0.181 0.000 1.009 120 T CB 2.030 70.983 68.868 0.142 0.000 1.254 120 T HN -0.879 7.505 8.240 0.272 0.019 0.504 121 H N 4.767 123.901 119.070 0.108 0.000 2.253 121 H HA -0.410 4.244 4.556 0.163 0.000 0.296 121 H C 1.417 176.782 175.328 0.063 0.000 1.074 121 H CA 4.330 60.449 56.048 0.118 0.000 1.263 121 H CB 0.135 29.963 29.762 0.110 0.000 1.363 121 H HN 0.284 8.733 8.280 0.281 0.000 0.489 122 A N -3.114 119.900 122.820 0.323 0.000 1.954 122 A HA -0.375 4.121 4.320 0.293 0.000 0.222 122 A C 2.687 180.273 177.584 0.005 0.000 1.199 122 A CA 3.020 55.172 52.037 0.191 0.000 0.657 122 A CB -1.087 17.987 19.000 0.124 0.000 0.823 122 A HN 0.441 8.788 8.150 0.329 0.000 0.463 123 E N -2.822 117.351 120.200 -0.044 0.000 2.106 123 E HA -0.309 3.956 4.350 -0.140 0.000 0.192 123 E C 2.057 178.255 176.600 -0.670 0.000 0.984 123 E CA 2.307 58.584 56.400 -0.206 0.000 0.806 123 E CB -0.460 29.233 29.700 -0.013 0.000 0.750 123 E HN -0.474 7.900 8.360 0.040 0.010 0.458 124 A N 0.233 122.689 122.820 -0.607 0.000 1.851 124 A HA -0.307 3.179 4.320 -1.389 0.000 0.216 124 A C 2.244 179.413 177.584 -0.691 0.000 1.195 124 A CA 3.184 54.756 52.037 -0.774 0.000 0.622 124 A CB -1.191 17.605 19.000 -0.339 0.000 0.831 124 A HN 0.053 7.930 8.150 -0.281 0.104 0.444 125 Q N -1.326 118.197 119.800 -0.461 0.000 2.096 125 Q HA -0.353 3.741 4.340 -0.411 0.000 0.204 125 Q C 2.112 177.925 176.000 -0.311 0.000 0.982 125 Q CA 2.595 58.222 55.803 -0.293 0.000 0.850 125 Q CB -0.350 28.395 28.738 0.011 0.000 0.901 125 Q HN -0.393 7.643 8.270 -0.391 0.000 0.422 126 A N -0.861 121.785 122.820 -0.289 0.000 1.881 126 A HA -0.502 3.713 4.320 -0.175 0.000 0.219 126 A C 1.369 178.679 177.584 -0.456 0.000 1.215 126 A CA 3.133 55.016 52.037 -0.257 0.000 0.648 126 A CB -0.866 18.046 19.000 -0.146 0.000 0.832 126 A HN -0.607 7.383 8.150 -0.265 0.000 0.455 127 A N -1.936 120.533 122.820 -0.586 0.000 1.842 127 A HA -0.439 2.940 4.320 -1.568 0.000 0.217 127 A C 2.337 179.505 177.584 -0.694 0.000 1.206 127 A CA 2.909 54.448 52.037 -0.830 0.000 0.630 127 A CB -0.529 18.188 19.000 -0.470 0.000 0.839 127 A HN -0.855 6.939 8.150 -0.593 0.000 0.447 128 I N -1.081 119.196 120.570 -0.489 0.000 2.091 128 I HA -0.698 3.311 4.170 -0.269 0.000 0.240 128 I C 2.250 178.219 176.117 -0.247 0.000 1.046 128 I CA 4.274 65.367 61.300 -0.345 0.000 1.306 128 I CB -0.552 37.200 38.000 -0.413 0.000 1.018 128 I HN -0.735 7.171 8.210 -0.507 0.000 0.404 129 N N -1.797 116.754 118.700 -0.249 0.000 2.165 129 N HA -0.402 4.287 4.740 -0.085 0.000 0.198 129 N C 1.011 176.425 175.510 -0.160 0.000 0.999 129 N CA 3.285 56.240 53.050 -0.157 0.000 0.893 129 N CB 0.219 38.616 38.487 -0.151 0.000 1.025 129 N HN 0.280 8.489 8.380 -0.285 0.000 0.456 130 T N 0.080 114.447 114.554 -0.311 0.000 3.348 130 T HA 0.030 4.279 4.350 -0.168 0.000 0.233 130 T C 1.093 175.623 174.700 -0.284 0.000 0.960 130 T CA 1.480 63.403 62.100 -0.295 0.000 1.343 130 T CB 0.876 69.504 68.868 -0.401 0.000 1.068 130 T HN -0.266 7.567 8.240 -0.461 0.130 0.410 131 L N -1.300 119.633 121.223 -0.483 0.000 2.151 131 L HA -0.407 3.781 4.340 -0.253 0.000 0.219 131 L C 0.332 177.105 176.870 -0.162 0.000 1.083 131 L CA 2.003 56.631 54.840 -0.352 0.000 0.782 131 L CB -0.143 41.573 42.059 -0.573 0.000 0.891 131 L HN -0.195 7.534 8.230 -0.834 0.000 0.439 132 H N -0.738 118.193 119.070 -0.231 0.000 3.187 132 H HA -0.310 4.284 4.556 -0.097 -0.095 0.286 132 H C 0.097 175.374 175.328 -0.085 0.000 0.944 132 H CA 1.071 57.042 56.048 -0.127 0.000 1.429 132 H CB -0.524 29.170 29.762 -0.113 0.000 1.483 132 H HN -0.334 7.741 8.280 -0.115 0.136 0.555 133 S N 3.770 119.262 115.700 -0.346 0.000 3.549 133 S HA -0.359 3.989 4.470 -0.202 0.000 0.366 133 S C -0.492 174.005 174.600 -0.171 0.000 1.012 133 S CA 1.413 59.433 58.200 -0.300 0.000 1.141 133 S CB -0.641 62.287 63.200 -0.454 0.000 0.910 133 S HN 0.671 8.763 8.310 -0.210 0.092 0.471 134 S N 1.060 116.690 115.700 -0.116 0.000 2.338 134 S HA -0.109 4.313 4.470 -0.079 0.000 0.197 134 S C 0.120 174.691 174.600 -0.048 0.000 0.990 134 S CA 2.139 60.292 58.200 -0.078 0.000 0.920 134 S CB 0.707 63.862 63.200 -0.075 0.000 0.903 134 S HN -0.028 8.212 8.310 -0.108 0.005 0.542 135 R N 1.286 121.768 120.500 -0.030 0.000 2.608 135 R HA 0.212 4.544 4.340 -0.014 0.000 0.255 135 R C -1.585 174.707 176.300 -0.013 0.000 1.086 135 R CA -0.489 55.604 56.100 -0.012 0.000 1.125 135 R CB 1.994 32.298 30.300 0.007 0.000 1.193 135 R HN -0.191 8.060 8.270 -0.031 0.000 0.553 136 T N 2.674 117.224 114.554 -0.007 0.000 3.250 136 T HA 0.129 4.474 4.350 -0.009 0.000 0.391 136 T C -0.660 174.040 174.700 0.000 0.000 1.502 136 T CA -1.745 60.352 62.100 -0.007 0.000 1.320 136 T CB -0.261 68.601 68.868 -0.010 0.000 1.102 136 T HN 0.074 8.312 8.240 -0.004 0.000 0.610 137 L N 4.618 125.844 121.223 0.006 0.000 2.613 137 L HA -0.181 4.166 4.340 0.012 0.000 0.304 137 L C -1.535 175.336 176.870 0.002 0.000 1.266 137 L CA -0.683 54.162 54.840 0.008 0.000 0.868 137 L CB -0.978 41.087 42.059 0.011 0.000 1.111 137 L HN 0.080 8.315 8.230 0.008 0.000 0.515 138 P HA -0.101 4.319 4.420 -0.001 0.000 0.261 138 P C 0.111 177.410 177.300 -0.003 0.000 1.173 138 P CA 0.697 63.796 63.100 -0.001 0.000 0.760 138 P CB 0.393 32.093 31.700 -0.001 0.000 0.783 139 G N 2.123 110.921 108.800 -0.003 0.000 2.386 139 G HA2 -0.360 3.599 3.960 -0.003 0.000 0.295 139 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.295 139 G C -1.468 173.430 174.900 -0.004 0.000 0.979 139 G CA 0.336 45.434 45.100 -0.003 0.000 1.193 139 G HN 0.448 8.736 8.290 -0.002 0.000 0.508 140 A N -0.653 122.164 122.820 -0.004 0.000 2.411 140 A HA 0.271 4.589 4.320 -0.004 0.000 0.285 140 A C -1.072 176.510 177.584 -0.003 0.000 1.129 140 A CA -1.283 50.752 52.037 -0.004 0.000 0.736 140 A CB 1.768 20.766 19.000 -0.004 0.000 1.186 140 A HN -0.428 7.720 8.150 -0.003 0.000 0.445 141 S N 2.254 117.954 115.700 -0.001 0.000 2.452 141 S HA -0.317 4.152 4.470 -0.001 0.000 0.253 141 S C 0.406 175.004 174.600 -0.003 0.000 1.061 141 S CA 2.451 60.651 58.200 -0.000 0.000 1.273 141 S CB 0.183 63.386 63.200 0.004 0.000 1.191 141 S HN 0.500 8.810 8.310 -0.000 0.000 0.430 142 S N -0.645 115.054 115.700 -0.003 0.000 2.719 142 S HA 0.118 4.580 4.470 -0.014 0.000 0.285 142 S C -1.154 173.436 174.600 -0.016 0.000 1.137 142 S CA -0.824 57.369 58.200 -0.011 0.000 1.012 142 S CB 1.141 64.336 63.200 -0.008 0.000 1.134 142 S HN -0.508 7.803 8.310 0.002 0.000 0.544 143 S N 0.160 115.840 115.700 -0.032 0.000 2.634 143 S HA -0.023 4.490 4.470 -0.024 -0.058 0.261 143 S C -0.483 174.100 174.600 -0.029 0.000 1.271 143 S CA 0.388 58.566 58.200 -0.037 0.000 0.985 143 S CB 0.809 63.970 63.200 -0.065 0.000 0.968 143 S HN 0.188 8.472 8.310 -0.042 0.000 0.568 144 L N 3.667 124.879 121.223 -0.019 0.000 2.791 144 L HA -0.187 4.166 4.340 0.023 0.000 0.276 144 L C -1.005 175.877 176.870 0.020 0.000 1.136 144 L CA 0.605 55.452 54.840 0.012 0.000 1.008 144 L CB 0.001 42.078 42.059 0.030 0.000 1.348 144 L HN 0.474 8.588 8.230 -0.022 0.102 0.476 145 V N 8.552 128.495 119.914 0.048 0.000 2.381 145 V HA -0.101 4.090 4.120 0.118 0.000 0.257 145 V C -1.432 174.778 176.094 0.194 0.000 1.057 145 V CA 0.140 62.517 62.300 0.129 0.000 1.013 145 V CB -0.907 31.002 31.823 0.142 0.000 1.069 145 V HN 0.070 8.280 8.190 0.032 0.000 0.484 146 V N 9.320 129.422 119.914 0.313 0.000 2.409 146 V HA 0.200 4.544 4.120 0.163 -0.126 0.291 146 V C -1.258 174.877 176.094 0.069 0.000 1.020 146 V CA -0.955 61.459 62.300 0.191 0.000 0.848 146 V CB 1.549 33.421 31.823 0.082 0.000 0.990 146 V HN -0.240 8.257 8.190 0.512 0.000 0.430 147 K N 4.455 124.903 120.400 0.081 0.000 2.542 147 K HA 0.295 4.503 4.320 -0.185 0.000 0.259 147 K C -1.568 175.100 176.600 0.114 0.000 0.932 147 K CA -1.849 54.441 56.287 0.006 0.000 0.820 147 K CB 3.068 35.614 32.500 0.076 0.000 1.345 147 K HN 0.189 8.550 8.250 0.184 0.000 0.432 148 F N 1.554 121.539 119.950 0.058 0.000 2.628 148 F HA -0.327 4.266 4.527 0.109 0.000 0.362 148 F C 1.000 176.901 175.800 0.168 0.000 1.106 148 F CA 2.589 60.645 58.000 0.093 0.000 1.333 148 F CB 0.253 39.273 39.000 0.034 0.000 0.996 148 F HN 0.451 8.815 8.300 0.107 0.000 0.608 149 A N 1.435 124.497 122.820 0.402 0.000 2.256 149 A HA 0.061 4.617 4.320 0.392 0.000 0.318 149 A C -1.844 175.875 177.584 0.225 0.000 1.103 149 A CA -0.755 51.510 52.037 0.379 0.000 0.860 149 A CB 1.649 20.951 19.000 0.503 0.000 1.182 149 A HN -0.072 8.321 8.150 0.404 0.000 0.501 150 D N -1.635 118.855 120.400 0.151 0.000 2.649 150 D HA 0.136 4.816 4.640 0.067 0.000 0.249 150 D C -0.902 175.408 176.300 0.017 0.000 1.112 150 D CA -0.473 53.566 54.000 0.066 0.000 0.850 150 D CB 1.082 41.902 40.800 0.033 0.000 1.399 150 D HN -0.055 8.431 8.370 0.193 0.000 0.503 151 T N 3.193 117.744 114.554 -0.004 0.000 2.797 151 T HA 0.088 4.401 4.350 -0.062 0.000 0.279 151 T C -0.071 174.616 174.700 -0.021 0.000 0.991 151 T CA -0.545 61.533 62.100 -0.036 0.000 0.979 151 T CB 1.220 70.060 68.868 -0.046 0.000 0.943 151 T HN -0.026 8.221 8.240 0.011 0.000 0.444 152 E N 5.583 125.768 120.200 -0.024 0.000 2.829 152 E HA -0.260 4.083 4.350 -0.010 0.000 0.264 152 E C -1.106 175.487 176.600 -0.013 0.000 0.922 152 E CA 1.347 57.738 56.400 -0.015 0.000 0.960 152 E CB -0.014 29.677 29.700 -0.015 0.000 0.918 152 E HN 0.285 8.625 8.360 -0.034 0.000 0.497 153 K N 5.826 126.221 120.400 -0.009 0.000 2.279 153 K HA 0.161 4.476 4.320 -0.008 0.000 0.238 153 K C -0.973 175.623 176.600 -0.007 0.000 1.084 153 K CA -0.984 55.298 56.287 -0.008 0.000 0.885 153 K CB 1.246 33.742 32.500 -0.007 0.000 1.319 153 K HN -0.120 8.125 8.250 -0.008 0.000 0.494 154 E N 0.830 121.026 120.200 -0.006 0.000 2.675 154 E HA 0.170 4.517 4.350 -0.005 0.000 0.236 154 E C -1.203 175.393 176.600 -0.006 0.000 1.059 154 E CA -0.117 56.280 56.400 -0.006 0.000 0.775 154 E CB 0.193 29.890 29.700 -0.005 0.000 1.356 154 E HN 0.125 8.481 8.360 -0.006 0.000 0.403 155 S N 2.486 118.182 115.700 -0.006 0.000 2.475 155 S HA 0.388 4.854 4.470 -0.006 0.000 0.298 155 S C -0.264 174.333 174.600 -0.005 0.000 1.119 155 S CA -0.144 58.053 58.200 -0.006 0.000 1.085 155 S CB 0.915 64.110 63.200 -0.007 0.000 1.028 155 S HN 0.168 8.474 8.310 -0.006 0.000 0.489 156 G N 2.380 111.177 108.800 -0.005 0.000 2.320 156 G HA2 -0.041 3.916 3.960 -0.005 0.000 0.297 156 G HA3 -0.041 3.916 3.960 -0.004 0.000 0.297 156 G C -3.307 171.590 174.900 -0.004 0.000 1.344 156 G CA -0.219 44.879 45.100 -0.005 0.000 0.851 156 G HN -0.024 8.263 8.290 -0.006 0.000 0.567 157 P HA 0.141 4.558 4.420 -0.004 0.000 0.264 157 P C -0.960 176.338 177.300 -0.004 0.000 1.179 157 P CA -0.043 63.054 63.100 -0.004 0.000 0.763 157 P CB 1.222 32.920 31.700 -0.003 0.000 0.806 158 S N -0.050 115.648 115.700 -0.004 0.000 2.371 158 S HA -0.088 4.380 4.470 -0.004 0.000 0.221 158 S C 0.177 174.776 174.600 -0.003 0.000 1.036 158 S CA 1.218 59.416 58.200 -0.004 0.000 0.965 158 S CB 0.295 63.492 63.200 -0.004 0.000 0.845 158 S HN 0.194 8.501 8.310 -0.004 0.000 0.475 159 S N 1.614 117.312 115.700 -0.003 0.000 2.577 159 S HA 0.269 4.738 4.470 -0.002 0.000 0.294 159 S C -0.854 173.744 174.600 -0.002 0.000 1.161 159 S CA -0.665 57.533 58.200 -0.003 0.000 1.143 159 S CB -0.567 62.631 63.200 -0.003 0.000 0.991 159 S HN -0.361 7.947 8.310 -0.003 0.000 0.475 160 G N 0.000 108.799 108.800 -0.002 0.000 5.446 160 G HA2 0.000 nan 3.960 nan 0.000 0.244 160 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 160 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 160 G HN 0.000 8.289 8.290 -0.002 0.000 0.925