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 3ni0_1_A DATA FIRST_RESID 57 DATA SEQUENCE ACRDGLRAQA ECRNTTHLLQ RQLTRTQDSL LQAETQANSC NLTVVTLQES DATA SEQUENCE LEKKVSQALE QQARIKELEN EVTKLNQELE NLRIQKETSS TVQVN 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 57 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 57 A C 0.000 177.584 177.584 -0.001 0.000 1.274 57 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 57 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 58 C N 0.947 120.247 119.300 -0.001 0.000 2.613 58 C HA 0.215 4.674 4.460 -0.001 0.000 0.273 58 C C 1.860 176.849 174.990 -0.001 0.000 1.304 58 C CA -0.489 58.528 59.018 -0.001 0.000 1.702 58 C CB -1.678 26.062 27.740 -0.001 0.000 1.792 58 C HN 0.158 8.387 8.230 -0.001 0.000 0.588 59 R N 0.566 121.065 120.500 -0.001 0.000 2.091 59 R HA -0.347 3.992 4.340 -0.002 0.000 0.238 59 R C 1.544 177.843 176.300 -0.002 0.000 1.136 59 R CA 3.487 59.586 56.100 -0.002 0.000 0.959 59 R CB -0.299 30.000 30.300 -0.002 0.000 0.856 59 R HN 0.315 8.509 8.270 -0.001 0.075 0.437 60 D N -1.188 119.211 120.400 -0.001 0.000 2.149 60 D HA -0.225 4.415 4.640 -0.001 0.000 0.198 60 D C 2.276 178.576 176.300 -0.001 0.000 0.990 60 D CA 3.826 57.826 54.000 -0.001 0.000 0.839 60 D CB -0.647 40.153 40.800 -0.001 0.000 0.948 60 D HN -0.397 7.972 8.370 -0.001 0.000 0.460 61 G N -0.577 108.222 108.800 -0.001 0.000 2.404 61 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 61 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 61 G C 1.022 175.921 174.900 -0.001 0.000 1.174 61 G CA 1.425 46.525 45.100 -0.000 0.000 0.780 61 G HN -0.128 8.058 8.290 -0.001 0.104 0.537 62 L N 1.188 122.410 121.223 -0.001 0.000 2.042 62 L HA -0.455 3.884 4.340 -0.002 0.000 0.210 62 L C 2.337 179.205 176.870 -0.003 0.000 1.076 62 L CA 2.811 57.650 54.840 -0.002 0.000 0.749 62 L CB -0.325 41.732 42.059 -0.003 0.000 0.893 62 L HN -0.624 7.605 8.230 -0.001 0.000 0.432 63 R N -2.049 118.450 120.500 -0.003 0.000 2.075 63 R HA -0.356 3.981 4.340 -0.005 0.000 0.232 63 R C 2.193 178.491 176.300 -0.002 0.000 1.126 63 R CA 3.469 59.567 56.100 -0.003 0.000 0.963 63 R CB -0.335 29.963 30.300 -0.003 0.000 0.858 63 R HN -0.398 7.871 8.270 -0.002 0.000 0.435 64 A N -0.592 122.228 122.820 -0.001 0.000 1.930 64 A HA -0.138 4.183 4.320 0.001 0.000 0.217 64 A C 1.972 179.556 177.584 0.001 0.000 1.175 64 A CA 2.681 54.718 52.037 0.000 0.000 0.627 64 A CB -0.585 18.416 19.000 0.001 0.000 0.815 64 A HN -0.381 7.769 8.150 -0.001 0.000 0.443 65 Q N -0.835 118.966 119.800 0.001 0.000 2.119 65 Q HA -0.283 4.059 4.340 0.003 0.000 0.201 65 Q C 2.127 178.128 176.000 0.001 0.000 0.972 65 Q CA 2.442 58.246 55.803 0.002 0.000 0.847 65 Q CB -0.386 28.352 28.738 0.001 0.000 0.903 65 Q HN -0.287 7.983 8.270 0.000 0.000 0.433 66 A N -0.580 122.238 122.820 -0.003 0.000 1.898 66 A HA -0.316 3.999 4.320 -0.008 0.000 0.216 66 A C 1.390 178.971 177.584 -0.005 0.000 1.181 66 A CA 3.352 55.385 52.037 -0.007 0.000 0.620 66 A CB -0.802 18.191 19.000 -0.011 0.000 0.819 66 A HN -0.349 7.799 8.150 -0.003 0.000 0.442 67 E N -1.347 118.852 120.200 -0.002 0.000 2.058 67 E HA -0.385 3.964 4.350 -0.001 0.000 0.194 67 E C 1.965 178.569 176.600 0.007 0.000 0.997 67 E CA 3.192 59.593 56.400 0.001 0.000 0.801 67 E CB 0.158 29.859 29.700 0.002 0.000 0.746 67 E HN -0.460 7.899 8.360 -0.002 0.000 0.450 68 C N -0.596 118.710 119.300 0.008 0.000 2.440 68 C HA -0.193 4.275 4.460 0.014 0.000 0.278 68 C C 1.830 176.833 174.990 0.022 0.000 1.295 68 C CA 2.836 61.862 59.018 0.014 0.000 1.738 68 C CB -1.644 26.102 27.740 0.011 0.000 1.987 68 C HN -0.330 7.904 8.230 0.006 0.000 0.492 69 R N 0.188 120.700 120.500 0.019 0.000 2.081 69 R HA -0.310 4.053 4.340 0.038 0.000 0.235 69 R C 2.260 178.589 176.300 0.048 0.000 1.131 69 R CA 3.656 59.774 56.100 0.030 0.000 0.960 69 R CB -0.224 30.085 30.300 0.015 0.000 0.856 69 R HN -0.283 7.995 8.270 0.012 0.000 0.436 70 N N -1.187 117.526 118.700 0.021 0.000 2.188 70 N HA -0.169 4.571 4.740 -0.001 0.000 0.184 70 N C 2.068 177.618 175.510 0.067 0.000 1.018 70 N CA 3.010 56.072 53.050 0.020 0.000 0.858 70 N CB -0.441 38.040 38.487 -0.011 0.000 0.989 70 N HN -0.052 8.333 8.380 0.008 0.000 0.426 71 T N 2.949 117.532 114.554 0.047 0.000 2.777 71 T HA -0.297 4.080 4.350 0.044 0.000 0.266 71 T C 1.695 176.427 174.700 0.054 0.000 1.040 71 T CA 5.211 67.337 62.100 0.044 0.000 1.141 71 T CB -0.005 68.879 68.868 0.026 0.000 0.868 71 T HN -0.144 8.117 8.240 0.035 0.000 0.444 72 T N 1.042 115.630 114.554 0.056 0.000 2.746 72 T HA -0.466 3.901 4.350 0.029 0.000 0.267 72 T C 1.655 176.391 174.700 0.060 0.000 1.039 72 T CA 4.529 66.656 62.100 0.047 0.000 1.142 72 T CB -0.048 68.845 68.868 0.040 0.000 0.866 72 T HN -0.312 7.960 8.240 0.053 0.000 0.444 73 H N 3.699 122.769 119.070 -0.000 0.000 2.319 73 H HA -0.263 4.293 4.556 -0.000 0.000 0.299 73 H C 2.280 177.608 175.328 -0.000 0.000 1.092 73 H CA 3.961 60.009 56.048 -0.000 0.000 1.302 73 H CB 0.535 30.297 29.762 -0.000 0.000 1.373 73 H HN -0.570 7.829 8.280 0.198 0.000 0.497 74 L N -0.250 121.068 121.223 0.157 0.000 2.056 74 L HA -0.241 4.167 4.340 0.113 0.000 0.207 74 L C 1.564 178.444 176.870 0.017 0.000 1.078 74 L CA 2.625 57.520 54.840 0.093 0.000 0.749 74 L CB -0.280 41.830 42.059 0.085 0.000 0.901 74 L HN -0.374 7.964 8.230 0.181 0.000 0.433 75 L N -1.914 119.317 121.223 0.013 0.000 2.083 75 L HA -0.359 3.980 4.340 -0.000 0.000 0.209 75 L C 2.658 179.513 176.870 -0.026 0.000 1.083 75 L CA 2.838 57.676 54.840 -0.003 0.000 0.752 75 L CB -0.642 41.419 42.059 0.003 0.000 0.899 75 L HN -0.182 8.064 8.230 0.027 0.000 0.433 76 Q N -1.481 118.288 119.800 -0.051 0.000 2.084 76 Q HA -0.355 3.953 4.340 -0.053 0.000 0.202 76 Q C 2.824 178.775 176.000 -0.081 0.000 0.978 76 Q CA 3.481 59.239 55.803 -0.075 0.000 0.844 76 Q CB -0.509 28.160 28.738 -0.115 0.000 0.898 76 Q HN -0.236 8.002 8.270 -0.054 0.000 0.426 77 R N -0.472 119.967 120.500 -0.101 0.000 2.075 77 R HA -0.259 4.033 4.340 -0.080 0.000 0.232 77 R C 2.657 178.936 176.300 -0.036 0.000 1.126 77 R CA 2.831 58.886 56.100 -0.075 0.000 0.963 77 R CB -0.503 29.756 30.300 -0.068 0.000 0.858 77 R HN -0.597 7.601 8.270 -0.120 0.000 0.435 78 Q N -0.326 119.460 119.800 -0.024 0.000 2.124 78 Q HA -0.346 3.989 4.340 -0.009 0.000 0.202 78 Q C 2.362 178.353 176.000 -0.015 0.000 0.977 78 Q CA 3.469 59.264 55.803 -0.012 0.000 0.850 78 Q CB -0.072 28.664 28.738 -0.005 0.000 0.901 78 Q HN -0.319 7.937 8.270 -0.024 0.000 0.429 79 L N -0.001 121.210 121.223 -0.020 0.000 2.017 79 L HA -0.277 4.055 4.340 -0.013 0.000 0.208 79 L C 1.528 178.387 176.870 -0.019 0.000 1.073 79 L CA 3.355 58.185 54.840 -0.018 0.000 0.745 79 L CB -0.274 41.773 42.059 -0.020 0.000 0.894 79 L HN -0.063 8.153 8.230 -0.024 0.000 0.432 80 T N 1.017 115.556 114.554 -0.025 0.000 2.746 80 T HA -0.447 3.890 4.350 -0.021 0.000 0.267 80 T C 2.234 176.924 174.700 -0.017 0.000 1.039 80 T CA 5.043 67.129 62.100 -0.023 0.000 1.142 80 T CB -0.308 68.541 68.868 -0.031 0.000 0.866 80 T HN -0.389 7.831 8.240 -0.032 0.000 0.444 81 R N 0.640 121.130 120.500 -0.016 0.000 2.092 81 R HA -0.242 4.092 4.340 -0.010 0.000 0.231 81 R C 2.367 178.662 176.300 -0.008 0.000 1.119 81 R CA 3.712 59.806 56.100 -0.011 0.000 0.970 81 R CB -0.034 30.261 30.300 -0.008 0.000 0.864 81 R HN -0.438 7.821 8.270 -0.018 0.000 0.440 82 T N 2.642 117.191 114.554 -0.008 0.000 2.857 82 T HA -0.369 3.978 4.350 -0.005 0.000 0.266 82 T C 1.769 176.465 174.700 -0.006 0.000 1.048 82 T CA 4.443 66.539 62.100 -0.006 0.000 1.139 82 T CB -0.238 68.626 68.868 -0.006 0.000 0.874 82 T HN -0.191 8.043 8.240 -0.010 0.000 0.455 83 Q N 1.355 121.150 119.800 -0.008 0.000 2.119 83 Q HA -0.307 4.030 4.340 -0.007 0.000 0.201 83 Q C 1.866 177.862 176.000 -0.007 0.000 0.972 83 Q CA 3.019 58.817 55.803 -0.008 0.000 0.847 83 Q CB -0.379 28.354 28.738 -0.009 0.000 0.903 83 Q HN -0.336 7.928 8.270 -0.010 0.000 0.433 84 D N -1.345 119.051 120.400 -0.007 0.000 2.117 84 D HA -0.237 4.400 4.640 -0.006 0.000 0.198 84 D C 2.313 178.610 176.300 -0.005 0.000 0.982 84 D CA 3.294 57.290 54.000 -0.006 0.000 0.828 84 D CB -0.084 40.712 40.800 -0.007 0.000 0.967 84 D HN -0.465 7.900 8.370 -0.008 0.000 0.464 85 S N 0.086 115.783 115.700 -0.004 0.000 2.382 85 S HA -0.225 4.243 4.470 -0.003 0.000 0.228 85 S C 2.142 176.740 174.600 -0.003 0.000 1.027 85 S CA 3.266 61.464 58.200 -0.003 0.000 0.991 85 S CB -0.228 62.970 63.200 -0.003 0.000 0.823 85 S HN -0.499 7.808 8.310 -0.005 0.000 0.469 86 L N 2.159 123.380 121.223 -0.003 0.000 2.017 86 L HA -0.263 4.075 4.340 -0.003 0.000 0.208 86 L C 1.095 177.963 176.870 -0.003 0.000 1.073 86 L CA 3.205 58.043 54.840 -0.003 0.000 0.745 86 L CB -0.311 41.746 42.059 -0.004 0.000 0.894 86 L HN -0.297 7.851 8.230 -0.004 0.080 0.432 87 L N -2.960 118.261 121.223 -0.003 0.000 2.141 87 L HA -0.338 4.000 4.340 -0.003 0.000 0.209 87 L C 2.725 179.593 176.870 -0.003 0.000 1.094 87 L CA 2.665 57.503 54.840 -0.003 0.000 0.763 87 L CB -0.700 41.357 42.059 -0.004 0.000 0.908 87 L HN -0.437 7.791 8.230 -0.004 0.000 0.437 88 Q N -1.362 118.436 119.800 -0.003 0.000 2.079 88 Q HA -0.384 3.955 4.340 -0.002 0.000 0.200 88 Q C 2.545 178.544 176.000 -0.002 0.000 0.974 88 Q CA 3.262 59.064 55.803 -0.002 0.000 0.840 88 Q CB -0.271 28.466 28.738 -0.002 0.000 0.898 88 Q HN -0.387 7.798 8.270 -0.003 0.084 0.430 89 A N -0.342 122.477 122.820 -0.002 0.000 1.898 89 A HA -0.285 4.035 4.320 -0.001 0.000 0.216 89 A C 1.984 179.567 177.584 -0.002 0.000 1.181 89 A CA 3.127 55.163 52.037 -0.002 0.000 0.620 89 A CB -0.776 18.224 19.000 -0.002 0.000 0.819 89 A HN -0.162 7.987 8.150 -0.002 0.000 0.442 90 E N -1.869 118.330 120.200 -0.002 0.000 2.150 90 E HA -0.354 3.995 4.350 -0.002 0.000 0.193 90 E C 2.601 179.201 176.600 -0.002 0.000 0.985 90 E CA 3.072 59.471 56.400 -0.002 0.000 0.814 90 E CB -0.090 29.609 29.700 -0.002 0.000 0.752 90 E HN -0.218 8.141 8.360 -0.002 0.000 0.466 91 T N 2.870 117.423 114.554 -0.002 0.000 2.777 91 T HA -0.395 3.954 4.350 -0.001 0.000 0.266 91 T C 2.050 176.749 174.700 -0.001 0.000 1.040 91 T CA 4.706 66.806 62.100 -0.001 0.000 1.141 91 T CB -0.204 68.663 68.868 -0.002 0.000 0.868 91 T HN -0.294 7.858 8.240 -0.002 0.088 0.444 92 Q N 0.851 120.650 119.800 -0.001 0.000 2.084 92 Q HA -0.323 4.016 4.340 -0.001 0.000 0.202 92 Q C 2.298 178.297 176.000 -0.001 0.000 0.978 92 Q CA 3.170 58.972 55.803 -0.001 0.000 0.844 92 Q CB -0.209 28.528 28.738 -0.001 0.000 0.898 92 Q HN -0.508 7.762 8.270 -0.001 0.000 0.426 93 A N -0.848 121.971 122.820 -0.001 0.000 1.933 93 A HA -0.334 3.986 4.320 -0.001 0.000 0.218 93 A C 2.010 179.594 177.584 -0.001 0.000 1.175 93 A CA 2.946 54.982 52.037 -0.001 0.000 0.628 93 A CB -0.777 18.222 19.000 -0.001 0.000 0.814 93 A HN -0.110 8.039 8.150 -0.001 0.000 0.444 94 N N -2.012 116.688 118.700 -0.001 0.000 2.120 94 N HA -0.330 4.410 4.740 -0.001 0.000 0.188 94 N C 2.042 177.552 175.510 -0.001 0.000 1.024 94 N CA 2.779 55.829 53.050 -0.001 0.000 0.852 94 N CB -0.084 38.403 38.487 -0.001 0.000 1.003 94 N HN -0.332 8.047 8.380 -0.001 0.000 0.424 95 S N 0.020 115.719 115.700 -0.001 0.000 2.368 95 S HA -0.270 4.200 4.470 -0.001 0.000 0.224 95 S C 2.019 176.619 174.600 -0.001 0.000 1.029 95 S CA 3.110 61.309 58.200 -0.001 0.000 0.988 95 S CB 0.208 63.408 63.200 -0.001 0.000 0.838 95 S HN -0.567 7.742 8.310 -0.001 0.000 0.462 96 C N 1.808 121.108 119.300 -0.001 0.000 2.413 96 C HA -0.316 4.143 4.460 -0.001 0.000 0.277 96 C C 1.721 176.710 174.990 -0.001 0.000 1.265 96 C CA 3.074 62.092 59.018 -0.001 0.000 1.752 96 C CB -1.847 25.893 27.740 -0.001 0.000 1.998 96 C HN -0.141 8.089 8.230 -0.001 0.000 0.489 97 N N 0.265 118.964 118.700 -0.001 0.000 2.166 97 N HA -0.264 4.476 4.740 -0.001 0.000 0.186 97 N C 1.761 177.271 175.510 -0.001 0.000 1.019 97 N CA 3.314 56.364 53.050 -0.001 0.000 0.856 97 N CB -0.071 38.416 38.487 -0.001 0.000 0.993 97 N HN -0.461 7.824 8.380 -0.001 0.094 0.426 98 L N -0.751 120.472 121.223 -0.001 0.000 2.093 98 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 98 L C 1.400 178.270 176.870 -0.000 0.000 1.085 98 L CA 3.149 57.989 54.840 -0.001 0.000 0.755 98 L CB -0.285 41.774 42.059 -0.001 0.000 0.904 98 L HN -0.667 7.562 8.230 -0.001 0.000 0.435 99 T N 2.148 116.702 114.554 -0.000 0.000 2.788 99 T HA -0.452 3.898 4.350 -0.000 0.000 0.268 99 T C 2.087 176.786 174.700 -0.000 0.000 1.044 99 T CA 5.446 67.546 62.100 -0.000 0.000 1.139 99 T CB -0.245 68.623 68.868 -0.000 0.000 0.867 99 T HN -0.659 7.496 8.240 -0.000 0.085 0.454 100 V N 1.985 121.899 119.914 -0.000 0.000 2.295 100 V HA -0.511 3.609 4.120 -0.000 0.000 0.246 100 V C 1.439 177.532 176.094 -0.000 0.000 1.049 100 V CA 4.739 67.038 62.300 -0.000 0.000 1.024 100 V CB -0.226 31.597 31.823 -0.000 0.000 0.648 100 V HN -0.314 7.876 8.190 -0.000 0.000 0.447 101 V N 0.220 120.134 119.914 -0.000 0.000 2.407 101 V HA -0.435 3.850 4.120 -0.000 -0.165 0.248 101 V C 2.415 178.508 176.094 -0.000 0.000 1.055 101 V CA 4.108 66.407 62.300 -0.000 0.000 1.049 101 V CB -0.075 31.748 31.823 -0.000 0.000 0.662 101 V HN -0.425 7.765 8.190 -0.000 0.000 0.455 102 T N 2.188 116.742 114.554 -0.000 0.000 2.821 102 T HA -0.286 4.254 4.350 -0.000 -0.189 0.267 102 T C 2.074 176.774 174.700 -0.000 0.000 1.046 102 T CA 4.544 66.644 62.100 -0.000 0.000 1.139 102 T CB 0.008 68.876 68.868 -0.000 0.000 0.871 102 T HN -0.354 7.886 8.240 -0.000 0.000 0.454 103 L N 0.626 121.849 121.223 -0.000 0.000 2.093 103 L HA -0.383 3.957 4.340 -0.000 0.000 0.208 103 L C 1.813 178.683 176.870 -0.000 0.000 1.085 103 L CA 3.176 58.016 54.840 -0.000 0.000 0.755 103 L CB -0.355 41.704 42.059 -0.000 0.000 0.904 103 L HN -0.401 7.828 8.230 -0.000 0.000 0.435 104 Q N -1.107 118.693 119.800 -0.000 0.000 2.124 104 Q HA -0.403 3.937 4.340 -0.000 0.000 0.202 104 Q C 2.684 178.684 176.000 -0.000 0.000 0.977 104 Q CA 3.589 59.392 55.803 -0.000 0.000 0.850 104 Q CB -0.271 28.467 28.738 -0.000 0.000 0.901 104 Q HN -0.044 8.226 8.270 -0.000 0.000 0.429 105 E N -0.104 120.096 120.200 -0.000 0.000 2.077 105 E HA -0.353 3.997 4.350 -0.000 0.000 0.193 105 E C 2.249 178.848 176.600 -0.000 0.000 0.989 105 E CA 3.077 59.477 56.400 -0.000 0.000 0.800 105 E CB -0.241 29.459 29.700 -0.000 0.000 0.746 105 E HN -0.305 8.054 8.360 -0.000 0.000 0.452 106 S N -0.472 115.227 115.700 -0.000 0.000 2.387 106 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 106 S C 2.055 176.655 174.600 -0.000 0.000 1.026 106 S CA 2.722 60.922 58.200 -0.000 0.000 0.972 106 S CB 0.044 63.244 63.200 -0.000 0.000 0.814 106 S HN -0.683 7.627 8.310 -0.000 0.000 0.477 107 L N 1.768 122.991 121.223 -0.000 0.000 2.056 107 L HA -0.276 4.064 4.340 -0.000 0.000 0.207 107 L C 0.874 177.744 176.870 -0.000 0.000 1.078 107 L CA 2.845 57.685 54.840 -0.000 0.000 0.749 107 L CB -0.231 41.828 42.059 -0.000 0.000 0.901 107 L HN -0.215 8.014 8.230 -0.000 0.000 0.433 108 E N -0.837 119.363 120.200 -0.000 0.000 2.085 108 E HA -0.507 3.842 4.350 -0.000 0.000 0.194 108 E C 1.996 178.596 176.600 -0.000 0.000 0.994 108 E CA 3.550 59.950 56.400 -0.000 0.000 0.801 108 E CB -0.280 29.420 29.700 -0.000 0.000 0.743 108 E HN -0.407 7.953 8.360 -0.000 0.000 0.453 109 K N -1.133 119.267 120.400 -0.000 0.000 2.057 109 K HA -0.309 4.011 4.320 -0.000 0.000 0.207 109 K C 2.649 179.249 176.600 -0.000 0.000 1.049 109 K CA 3.171 59.457 56.287 -0.000 0.000 0.931 109 K CB -0.126 32.374 32.500 -0.000 0.000 0.714 109 K HN -0.754 7.496 8.250 -0.000 0.000 0.440 110 K N -1.241 119.159 120.400 -0.000 0.000 2.155 110 K HA -0.142 4.379 4.320 -0.000 -0.201 0.203 110 K C 2.684 179.284 176.600 -0.000 0.000 1.052 110 K CA 2.018 58.305 56.287 -0.000 0.000 0.948 110 K CB -0.288 32.212 32.500 -0.000 0.000 0.728 110 K HN -0.649 7.601 8.250 -0.000 0.000 0.448 111 V N 0.556 120.470 119.914 -0.000 0.000 2.358 111 V HA -0.465 3.655 4.120 -0.000 0.000 0.246 111 V C 2.014 178.108 176.094 -0.000 0.000 1.047 111 V CA 4.268 66.567 62.300 -0.000 0.000 1.035 111 V CB -0.184 31.639 31.823 -0.000 0.000 0.658 111 V HN 0.140 8.330 8.190 -0.000 0.000 0.452 112 S N 0.029 115.729 115.700 -0.000 0.000 2.368 112 S HA -0.313 4.157 4.470 -0.000 0.000 0.225 112 S C 2.257 176.857 174.600 -0.000 0.000 1.030 112 S CA 3.793 61.993 58.200 -0.000 0.000 0.999 112 S CB -0.544 62.656 63.200 -0.000 0.000 0.844 112 S HN -0.362 7.948 8.310 -0.000 0.000 0.459 113 Q N 1.497 121.297 119.800 -0.000 0.000 2.119 113 Q HA -0.233 4.277 4.340 -0.000 -0.170 0.201 113 Q C 2.453 178.453 176.000 -0.000 0.000 0.972 113 Q CA 3.041 58.844 55.803 -0.000 0.000 0.847 113 Q CB -0.007 28.731 28.738 -0.000 0.000 0.903 113 Q HN -0.441 7.829 8.270 -0.000 0.000 0.433 114 A N 0.104 122.924 122.820 -0.000 0.000 1.930 114 A HA -0.136 4.372 4.320 -0.000 -0.188 0.217 114 A C 1.877 179.461 177.584 -0.000 0.000 1.175 114 A CA 2.750 54.787 52.037 -0.000 0.000 0.627 114 A CB -0.416 18.584 19.000 -0.000 0.000 0.815 114 A HN -0.237 7.913 8.150 -0.000 0.000 0.443 115 L N -1.887 119.336 121.223 -0.000 0.000 2.056 115 L HA -0.332 4.169 4.340 -0.000 -0.161 0.207 115 L C 2.550 179.420 176.870 -0.000 0.000 1.078 115 L CA 2.572 57.412 54.840 -0.000 0.000 0.749 115 L CB -0.218 41.841 42.059 -0.000 0.000 0.901 115 L HN -0.581 7.649 8.230 -0.000 0.000 0.433 116 E N -1.231 118.969 120.200 -0.000 0.000 2.077 116 E HA -0.447 3.902 4.350 -0.000 0.000 0.193 116 E C 2.785 179.385 176.600 -0.000 0.000 0.989 116 E CA 3.299 59.699 56.400 -0.000 0.000 0.800 116 E CB -0.437 29.262 29.700 -0.000 0.000 0.746 116 E HN -0.371 7.989 8.360 -0.000 0.000 0.452 117 Q N -1.212 118.588 119.800 -0.000 0.000 2.119 117 Q HA -0.328 4.012 4.340 -0.000 0.000 0.201 117 Q C 2.643 178.643 176.000 -0.000 0.000 0.972 117 Q CA 3.095 58.898 55.803 -0.000 0.000 0.847 117 Q CB -0.091 28.646 28.738 -0.000 0.000 0.903 117 Q HN -0.361 7.909 8.270 -0.000 0.000 0.433 118 Q N -0.501 119.299 119.800 -0.000 0.000 2.119 118 Q HA -0.296 4.044 4.340 -0.000 0.000 0.201 118 Q C 2.380 178.380 176.000 -0.000 0.000 0.972 118 Q CA 2.900 58.703 55.803 -0.000 0.000 0.847 118 Q CB -0.224 28.515 28.738 -0.000 0.000 0.903 118 Q HN -0.487 7.783 8.270 -0.000 0.000 0.433 119 A N -0.603 122.217 122.820 -0.000 0.000 1.930 119 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 119 A C 1.926 179.510 177.584 -0.000 0.000 1.175 119 A CA 2.869 54.906 52.037 -0.000 0.000 0.627 119 A CB -0.656 18.344 19.000 -0.000 0.000 0.815 119 A HN -0.406 7.744 8.150 -0.000 0.000 0.443 120 R N -0.617 119.883 120.500 -0.000 0.000 2.092 120 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 120 R C 2.209 178.509 176.300 -0.000 0.000 1.119 120 R CA 1.729 57.829 56.100 -0.000 0.000 0.970 120 R CB -0.588 29.712 30.300 -0.000 0.000 0.864 120 R HN -0.626 7.557 8.270 -0.000 0.087 0.440 121 I N -0.108 120.462 120.570 -0.000 0.000 2.226 121 I HA -0.560 3.610 4.170 -0.000 0.000 0.245 121 I C 1.313 177.430 176.117 -0.000 0.000 1.100 121 I CA 4.173 65.473 61.300 -0.000 0.000 1.374 121 I CB -0.294 37.706 38.000 -0.000 0.000 1.057 121 I HN 0.079 8.289 8.210 -0.000 0.000 0.413 122 K N 0.726 121.126 120.400 -0.000 0.000 2.057 122 K HA -0.334 4.166 4.320 -0.000 -0.181 0.207 122 K C 2.054 178.654 176.600 -0.000 0.000 1.049 122 K CA 3.355 59.642 56.287 -0.000 0.000 0.931 122 K CB -0.299 32.201 32.500 -0.000 0.000 0.714 122 K HN -0.461 7.789 8.250 -0.000 0.000 0.440 123 E N -0.409 119.791 120.200 -0.000 0.000 2.077 123 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 123 E C 2.567 179.167 176.600 -0.000 0.000 0.989 123 E CA 2.965 59.365 56.400 -0.000 0.000 0.800 123 E CB -0.079 29.621 29.700 -0.000 0.000 0.746 123 E HN -0.614 7.746 8.360 -0.000 0.000 0.452 124 L N -1.631 119.592 121.223 -0.000 0.000 2.072 124 L HA -0.338 4.002 4.340 -0.000 0.000 0.205 124 L C 2.105 178.975 176.870 -0.000 0.000 1.079 124 L CA 2.933 57.773 54.840 -0.000 0.000 0.752 124 L CB -0.056 42.003 42.059 -0.000 0.000 0.906 124 L HN -0.329 7.901 8.230 -0.000 0.000 0.436 125 E N -0.251 119.949 120.200 -0.000 0.000 2.058 125 E HA -0.480 3.870 4.350 -0.000 0.000 0.194 125 E C 2.622 179.222 176.600 -0.000 0.000 0.997 125 E CA 3.514 59.914 56.400 -0.000 0.000 0.801 125 E CB -0.372 29.328 29.700 -0.000 0.000 0.746 125 E HN 0.039 8.399 8.360 -0.000 0.000 0.450 126 N N -1.401 117.299 118.700 -0.000 0.000 2.166 126 N HA -0.272 4.468 4.740 -0.000 0.000 0.186 126 N C 2.437 177.947 175.510 -0.000 0.000 1.019 126 N CA 2.831 55.881 53.050 -0.000 0.000 0.856 126 N CB -0.475 38.012 38.487 -0.000 0.000 0.993 126 N HN -0.409 7.971 8.380 -0.000 0.000 0.426 127 E N 1.115 121.315 120.200 -0.000 0.000 2.072 127 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 127 E C 2.161 178.761 176.600 -0.000 0.000 0.985 127 E CA 2.531 58.931 56.400 -0.000 0.000 0.801 127 E CB -0.280 29.420 29.700 -0.000 0.000 0.750 127 E HN -0.660 7.611 8.360 -0.000 0.089 0.452 128 V N -0.395 119.519 119.914 -0.000 0.000 2.407 128 V HA -0.514 3.606 4.120 -0.000 0.000 0.248 128 V C 1.925 178.019 176.094 -0.000 0.000 1.055 128 V CA 4.348 66.648 62.300 -0.000 0.000 1.049 128 V CB -0.206 31.617 31.823 -0.000 0.000 0.662 128 V HN -0.096 8.094 8.190 -0.000 0.000 0.455 129 T N 1.461 116.015 114.554 -0.000 0.000 2.746 129 T HA -0.458 3.892 4.350 -0.000 0.000 0.267 129 T C 1.529 176.229 174.700 -0.000 0.000 1.039 129 T CA 5.046 67.146 62.100 -0.000 0.000 1.142 129 T CB -0.292 68.576 68.868 -0.000 0.000 0.866 129 T HN -0.324 7.916 8.240 -0.000 0.000 0.444 130 K N 2.010 122.410 120.400 -0.000 0.000 2.026 130 K HA -0.287 4.033 4.320 -0.000 0.000 0.208 130 K C 2.371 178.971 176.600 -0.000 0.000 1.048 130 K CA 3.204 59.491 56.287 -0.000 0.000 0.929 130 K CB -0.150 32.350 32.500 -0.000 0.000 0.713 130 K HN -0.611 7.562 8.250 -0.000 0.078 0.439 131 L N -2.579 118.644 121.223 -0.000 0.000 2.093 131 L HA -0.360 3.980 4.340 -0.000 0.000 0.208 131 L C 1.943 178.813 176.870 -0.000 0.000 1.085 131 L CA 2.962 57.802 54.840 -0.000 0.000 0.755 131 L CB -0.375 41.684 42.059 -0.000 0.000 0.904 131 L HN -0.200 8.030 8.230 -0.000 0.000 0.435 132 N N -1.784 116.916 118.700 -0.000 0.000 2.223 132 N HA -0.321 4.419 4.740 -0.000 0.000 0.185 132 N C 2.348 177.858 175.510 -0.000 0.000 1.016 132 N CA 3.191 56.241 53.050 -0.000 0.000 0.863 132 N CB -0.435 38.052 38.487 -0.000 0.000 0.983 132 N HN -0.233 8.147 8.380 -0.000 0.000 0.429 133 Q N 0.217 120.017 119.800 -0.000 0.000 2.172 133 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 133 Q C 2.172 178.172 176.000 -0.000 0.000 0.964 133 Q CA 2.612 58.415 55.803 -0.000 0.000 0.855 133 Q CB -0.288 28.450 28.738 -0.000 0.000 0.918 133 Q HN -0.351 7.815 8.270 -0.000 0.104 0.444 134 E N 0.541 120.741 120.200 -0.000 0.000 2.072 134 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 134 E C 2.554 179.154 176.600 -0.000 0.000 0.985 134 E CA 2.763 59.163 56.400 -0.000 0.000 0.801 134 E CB -0.087 29.613 29.700 -0.000 0.000 0.750 134 E HN -0.602 7.669 8.360 -0.000 0.089 0.452 135 L N -1.413 119.810 121.223 -0.000 0.000 2.056 135 L HA -0.356 3.984 4.340 -0.000 0.000 0.207 135 L C 2.127 178.997 176.870 -0.000 0.000 1.078 135 L CA 3.050 57.890 54.840 -0.000 0.000 0.749 135 L CB -0.095 41.964 42.059 -0.000 0.000 0.901 135 L HN -0.390 7.840 8.230 -0.000 0.000 0.433 136 E N -0.772 119.428 120.200 -0.000 0.000 2.110 136 E HA -0.371 3.979 4.350 -0.000 0.000 0.193 136 E C 2.262 178.862 176.600 -0.000 0.000 0.988 136 E CA 2.953 59.353 56.400 -0.000 0.000 0.804 136 E CB -0.473 29.227 29.700 -0.000 0.000 0.745 136 E HN -0.199 8.161 8.360 -0.000 0.000 0.458 137 N N -0.181 118.519 118.700 -0.000 0.000 2.142 137 N HA -0.299 4.441 4.740 -0.000 0.000 0.186 137 N C 2.163 177.673 175.510 -0.000 0.000 1.023 137 N CA 3.096 56.146 53.050 -0.000 0.000 0.852 137 N CB 0.185 38.672 38.487 -0.000 0.000 0.998 137 N HN -0.431 7.948 8.380 -0.000 0.000 0.424 138 L N -0.473 120.750 121.223 -0.000 0.000 2.083 138 L HA -0.391 3.949 4.340 -0.000 0.000 0.209 138 L C 1.828 178.698 176.870 -0.000 0.000 1.083 138 L CA 3.405 58.245 54.840 -0.000 0.000 0.752 138 L CB -0.466 41.593 42.059 -0.000 0.000 0.899 138 L HN -0.543 7.687 8.230 -0.000 0.000 0.433 139 R N -1.433 119.067 120.500 -0.000 0.000 2.092 139 R HA -0.314 4.026 4.340 -0.000 0.000 0.231 139 R C 2.715 179.015 176.300 -0.000 0.000 1.119 139 R CA 3.467 59.567 56.100 -0.000 0.000 0.970 139 R CB -0.169 30.131 30.300 -0.000 0.000 0.864 139 R HN -0.581 7.689 8.270 -0.000 0.000 0.440 140 I N -0.030 120.540 120.570 -0.000 0.000 2.353 140 I HA -0.366 3.804 4.170 -0.000 0.000 0.248 140 I C 2.218 178.335 176.117 -0.000 0.000 1.119 140 I CA 3.506 64.806 61.300 -0.000 0.000 1.417 140 I CB -0.138 37.862 38.000 -0.000 0.000 1.078 140 I HN -0.152 8.058 8.210 -0.000 0.000 0.421 141 Q N -1.041 118.759 119.800 -0.000 0.000 2.124 141 Q HA -0.353 3.987 4.340 -0.000 0.000 0.202 141 Q C 0.927 176.927 176.000 -0.000 0.000 0.977 141 Q CA 2.802 58.605 55.803 -0.000 0.000 0.850 141 Q CB 0.024 28.762 28.738 -0.000 0.000 0.901 141 Q HN -0.390 7.880 8.270 -0.000 0.000 0.429 142 K N -2.232 118.168 120.400 -0.000 0.000 2.025 142 K HA -0.265 4.055 4.320 -0.000 0.000 0.207 142 K C 2.614 179.214 176.600 -0.000 0.000 1.049 142 K CA 2.500 58.787 56.287 -0.000 0.000 0.933 142 K CB 0.030 32.530 32.500 -0.000 0.000 0.714 142 K HN -0.704 7.546 8.250 -0.000 0.000 0.438 143 E N -1.417 118.783 120.200 -0.000 0.000 2.130 143 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 143 E C 1.463 178.063 176.600 -0.000 0.000 0.998 143 E CA 2.607 59.007 56.400 -0.000 0.000 0.806 143 E CB 0.055 29.755 29.700 -0.000 0.000 0.738 143 E HN -0.356 8.004 8.360 -0.000 0.000 0.459 144 T N -7.100 107.454 114.554 -0.000 0.000 3.105 144 T HA 0.387 4.737 4.350 -0.000 0.000 0.253 144 T C 1.250 175.950 174.700 -0.000 0.000 1.047 144 T CA -0.864 61.236 62.100 -0.000 0.000 0.944 144 T CB 0.583 69.451 68.868 -0.000 0.000 1.016 144 T HN -0.442 7.773 8.240 -0.000 0.025 0.544 145 S N 3.264 118.964 115.700 -0.000 0.000 2.474 145 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 145 S C 0.712 175.312 174.600 -0.000 0.000 0.997 145 S CA 2.629 60.829 58.200 -0.000 0.000 0.949 145 S CB -0.537 62.663 63.200 -0.000 0.000 0.766 145 S HN -0.422 7.729 8.310 -0.000 0.159 0.517 146 S N 0.371 116.071 115.700 -0.000 0.000 2.650 146 S HA 0.219 4.689 4.470 -0.000 0.000 0.240 146 S C -1.104 173.496 174.600 -0.000 0.000 1.007 146 S CA -0.028 58.172 58.200 -0.000 0.000 0.984 146 S CB 1.108 64.308 63.200 -0.000 0.000 0.910 146 S HN -0.181 8.084 8.310 -0.000 0.045 0.509 147 T N 5.151 119.705 114.554 -0.000 0.000 2.729 147 T HA 0.070 4.420 4.350 -0.000 0.000 0.296 147 T C -0.432 174.268 174.700 -0.000 0.000 0.928 147 T CA 1.371 63.471 62.100 -0.000 0.000 1.045 147 T CB 0.361 69.229 68.868 -0.000 0.000 0.902 147 T HN -0.648 7.592 8.240 -0.000 0.000 0.500 148 V N 1.872 121.786 119.914 -0.000 0.000 3.074 148 V HA 0.325 4.445 4.120 -0.000 0.000 0.314 148 V C -0.806 175.288 176.094 -0.000 0.000 1.117 148 V CA -2.283 60.017 62.300 -0.000 0.000 1.014 148 V CB 1.931 33.754 31.823 -0.000 0.000 1.057 148 V HN -0.064 8.126 8.190 -0.000 0.000 0.438 149 Q N 1.989 121.789 119.800 -0.000 0.000 2.288 149 Q HA 0.236 4.576 4.340 -0.000 0.000 0.254 149 Q C -0.736 175.264 176.000 -0.000 0.000 0.932 149 Q CA 0.146 55.949 55.803 -0.000 0.000 0.902 149 Q CB 0.816 29.554 28.738 -0.000 0.000 1.203 149 Q HN 0.189 8.459 8.270 -0.000 0.000 0.415 150 V N -1.548 118.366 119.914 -0.000 0.000 3.548 150 V HA 0.160 4.280 4.120 -0.000 0.000 0.279 150 V C 0.342 176.436 176.094 -0.000 0.000 1.446 150 V CA -0.111 62.189 62.300 -0.000 0.000 1.023 150 V CB 1.108 32.931 31.823 -0.000 0.000 0.820 150 V HN 0.150 8.340 8.190 -0.000 0.000 0.438 151 N N 0.000 118.700 118.700 -0.000 0.000 1.763 151 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 151 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 151 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 151 N HN 0.000 8.380 8.380 -0.000 0.000 0.667