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 2e5g_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSSGSSGLRS VFVSGFPRGV DSAQLSEYFL AFGPVASVVM DKDKGVFAIV DATA SEQUENCE EMGDVGAREA VLSQSQHSLG GHRLRVRPRE QKEFQSPASK SPKG 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 58 G C 0.000 174.884 174.900 -0.026 0.000 0.946 58 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 59 S N 1.183 116.873 115.700 -0.017 0.000 2.598 59 S HA -0.052 4.408 4.470 -0.017 0.000 0.256 59 S C 0.308 174.902 174.600 -0.011 0.000 1.350 59 S CA -0.300 57.892 58.200 -0.014 0.000 0.984 59 S CB 0.528 63.723 63.200 -0.008 0.000 0.930 59 S HN -0.183 8.120 8.310 -0.013 0.000 0.577 60 S N 1.556 117.251 115.700 -0.008 0.000 2.626 60 S HA -0.253 4.213 4.470 -0.006 0.000 0.303 60 S C 0.674 175.273 174.600 -0.002 0.000 1.256 60 S CA 1.700 59.897 58.200 -0.004 0.000 1.069 60 S CB -0.062 63.138 63.200 -0.000 0.000 0.807 60 S HN 0.030 8.335 8.310 -0.007 0.000 0.500 61 G N 6.443 115.242 108.800 -0.002 0.000 2.897 61 G HA2 -0.247 3.915 3.960 0.001 0.000 0.436 61 G HA3 -0.247 3.714 3.960 0.002 0.000 0.436 61 G C -1.742 173.157 174.900 -0.002 0.000 1.079 61 G CA -0.297 44.803 45.100 -0.000 0.000 1.090 61 G HN 0.383 8.671 8.290 -0.004 0.000 0.480 62 S N 1.789 117.487 115.700 -0.003 0.000 2.653 62 S HA 0.046 4.516 4.470 0.000 0.000 0.268 62 S C -1.286 173.313 174.600 -0.002 0.000 1.153 62 S CA -0.003 58.195 58.200 -0.002 0.000 1.036 62 S CB 2.737 65.934 63.200 -0.006 0.000 1.103 62 S HN -0.047 8.384 8.310 -0.004 -0.124 0.466 63 S N 3.544 119.245 115.700 0.002 0.000 2.548 63 S HA 0.111 4.580 4.470 -0.000 0.000 0.277 63 S C 0.835 175.437 174.600 0.004 0.000 1.315 63 S CA 0.721 58.922 58.200 0.002 0.000 1.050 63 S CB 0.142 63.344 63.200 0.004 0.000 0.918 63 S HN 0.260 8.572 8.310 0.003 0.000 0.497 64 G N 5.247 114.048 108.800 0.003 0.000 4.018 64 G HA2 -0.089 3.876 3.960 0.008 0.000 0.195 64 G HA3 -0.089 3.877 3.960 0.010 0.000 0.195 64 G C -1.469 173.434 174.900 0.005 0.000 1.019 64 G CA 0.332 45.436 45.100 0.007 0.000 0.871 64 G HN 0.315 8.605 8.290 0.000 0.000 0.339 65 L N 1.459 122.682 121.223 0.000 0.000 2.318 65 L HA 0.298 4.639 4.340 0.002 0.000 0.277 65 L C -0.378 176.485 176.870 -0.011 0.000 1.008 65 L CA -0.573 54.266 54.840 -0.002 0.000 0.846 65 L CB 0.271 42.329 42.059 -0.002 0.000 1.220 65 L HN 0.145 8.373 8.230 -0.002 0.000 0.423 66 R N 3.700 124.192 120.500 -0.012 0.000 3.541 66 R HA 0.133 4.458 4.340 -0.025 0.000 0.277 66 R C -1.213 175.065 176.300 -0.035 0.000 1.539 66 R CA -0.154 55.933 56.100 -0.022 0.000 1.338 66 R CB -0.674 29.616 30.300 -0.016 0.000 1.343 66 R HN 0.551 8.817 8.270 -0.007 0.000 0.623 67 S N -2.519 113.159 115.700 -0.037 0.000 2.651 67 S HA 0.605 5.028 4.470 -0.078 0.000 0.279 67 S C -2.124 172.442 174.600 -0.056 0.000 1.148 67 S CA -1.207 56.962 58.200 -0.051 0.000 0.837 67 S CB 3.926 67.113 63.200 -0.021 0.000 1.138 67 S HN -0.973 7.219 8.310 -0.027 0.101 0.478 68 V N -4.079 115.786 119.914 -0.082 0.000 2.971 68 V HA 0.403 4.589 4.120 -0.008 -0.071 0.309 68 V C -2.687 173.404 176.094 -0.005 0.000 1.130 68 V CA -1.740 60.521 62.300 -0.065 0.000 0.964 68 V CB 3.395 35.111 31.823 -0.177 0.000 1.029 68 V HN 0.666 8.790 8.190 -0.109 0.000 0.427 69 F N 4.851 124.765 119.950 -0.059 0.000 2.391 69 F HA 0.342 4.891 4.527 0.037 0.000 0.359 69 F C -1.918 173.902 175.800 0.033 0.000 1.122 69 F CA -1.891 56.115 58.000 0.011 0.000 1.120 69 F CB 1.712 40.728 39.000 0.025 0.000 1.142 69 F HN 0.193 8.699 8.300 0.198 -0.087 0.483 70 V N 8.937 128.644 119.914 -0.345 0.000 2.459 70 V HA 0.216 4.387 4.120 0.084 0.000 0.295 70 V C -1.841 174.190 176.094 -0.105 0.000 1.029 70 V CA -0.825 61.416 62.300 -0.097 0.000 0.874 70 V CB 1.996 33.824 31.823 0.008 0.000 0.985 70 V HN 0.110 8.013 8.190 -0.480 0.000 0.438 71 S N 3.142 118.951 115.700 0.182 0.000 2.643 71 S HA 0.253 4.997 4.470 0.457 0.000 0.270 71 S C -0.728 173.975 174.600 0.172 0.000 1.166 71 S CA -1.245 57.101 58.200 0.243 0.000 0.815 71 S CB 2.213 65.571 63.200 0.263 0.000 1.139 71 S HN -0.224 8.232 8.310 0.244 0.000 0.472 72 G N 1.687 110.408 108.800 -0.132 0.000 2.141 72 G HA2 -0.402 3.466 3.960 -0.154 0.000 0.242 72 G HA3 -0.402 3.578 3.960 0.034 0.000 0.242 72 G C -1.093 173.753 174.900 -0.091 0.000 0.982 72 G CA 0.361 45.401 45.100 -0.099 0.000 0.662 72 G HN 0.163 8.211 8.290 -0.404 0.000 0.527 73 F N -1.027 118.934 119.950 0.018 0.000 2.406 73 F HA 0.364 4.869 4.527 -0.037 0.000 0.327 73 F C -1.424 174.330 175.800 -0.076 0.000 1.153 73 F CA -3.228 54.751 58.000 -0.035 0.000 1.218 73 F CB -0.707 38.268 39.000 -0.041 0.000 1.215 73 F HN -0.517 7.258 8.300 -0.807 0.042 0.570 74 P HA 0.001 4.364 4.420 -0.094 0.000 0.289 74 P C -0.969 176.335 177.300 0.007 0.000 1.299 74 P CA -1.051 61.988 63.100 -0.102 0.000 0.766 74 P CB 0.863 32.328 31.700 -0.392 0.000 1.226 75 R N -1.261 119.223 120.500 -0.027 0.000 2.340 75 R HA -0.176 4.196 4.340 0.054 0.000 0.300 75 R C 0.684 176.983 176.300 -0.002 0.000 1.069 75 R CA 1.408 57.515 56.100 0.011 0.000 0.984 75 R CB -0.072 30.228 30.300 -0.000 0.000 1.003 75 R HN 0.194 8.431 8.270 -0.055 0.000 0.459 76 G N 5.375 114.185 108.800 0.017 0.000 2.391 76 G HA2 -0.239 3.719 3.960 -0.005 0.000 0.204 76 G HA3 -0.239 3.710 3.960 -0.019 0.000 0.204 76 G C -0.560 174.327 174.900 -0.022 0.000 1.012 76 G CA -0.654 44.441 45.100 -0.007 0.000 0.651 76 G HN 0.460 8.778 8.290 0.046 0.000 0.494 77 V N 3.539 123.440 119.914 -0.022 0.000 2.694 77 V HA -0.163 3.902 4.120 -0.091 0.000 0.306 77 V C -0.794 175.224 176.094 -0.126 0.000 1.054 77 V CA 1.058 63.306 62.300 -0.088 0.000 1.161 77 V CB 0.007 31.752 31.823 -0.131 0.000 0.916 77 V HN -0.397 7.737 8.190 0.016 0.065 0.490 78 D N 2.060 122.382 120.400 -0.129 0.000 2.467 78 D HA 0.324 4.888 4.640 -0.125 0.000 0.245 78 D C 0.731 176.946 176.300 -0.141 0.000 1.038 78 D CA -1.187 52.741 54.000 -0.120 0.000 1.038 78 D CB 2.817 43.574 40.800 -0.070 0.000 1.278 78 D HN -0.186 8.116 8.370 -0.114 0.000 0.564 79 S N 1.186 116.816 115.700 -0.117 0.000 2.355 79 S HA -0.243 4.150 4.470 -0.130 0.000 0.222 79 S C 1.760 176.331 174.600 -0.048 0.000 1.031 79 S CA 3.505 61.647 58.200 -0.098 0.000 0.993 79 S CB 0.122 63.271 63.200 -0.085 0.000 0.859 79 S HN 0.345 8.594 8.310 -0.101 0.000 0.453 80 A N 0.945 123.742 122.820 -0.038 0.000 1.865 80 A HA -0.408 3.908 4.320 -0.006 0.000 0.217 80 A C 1.977 179.559 177.584 -0.003 0.000 1.191 80 A CA 3.085 55.113 52.037 -0.015 0.000 0.623 80 A CB -0.959 18.031 19.000 -0.017 0.000 0.826 80 A HN -0.606 7.684 8.150 -0.046 -0.167 0.444 81 Q N -1.299 118.488 119.800 -0.021 0.000 1.975 81 Q HA -0.355 3.983 4.340 -0.004 0.000 0.205 81 Q C 2.541 178.548 176.000 0.011 0.000 0.990 81 Q CA 2.798 58.592 55.803 -0.016 0.000 0.845 81 Q CB -0.845 27.866 28.738 -0.046 0.000 0.913 81 Q HN -0.449 7.799 8.270 -0.037 0.000 0.420 82 L N -0.949 120.271 121.223 -0.004 0.000 1.991 82 L HA -0.593 3.761 4.340 0.024 0.000 0.221 82 L C 2.116 179.104 176.870 0.197 0.000 1.079 82 L CA 3.031 57.913 54.840 0.070 0.000 0.778 82 L CB -0.384 41.719 42.059 0.073 0.000 0.893 82 L HN -0.368 7.831 8.230 -0.053 0.000 0.437 83 S N -1.838 113.970 115.700 0.181 0.000 2.368 83 S HA -0.507 4.144 4.470 0.302 0.000 0.226 83 S C 2.218 176.909 174.600 0.151 0.000 1.044 83 S CA 4.006 62.322 58.200 0.193 0.000 1.062 83 S CB -0.219 63.033 63.200 0.086 0.000 0.931 83 S HN -0.264 8.107 8.310 0.101 0.000 0.440 84 E N 2.075 122.329 120.200 0.090 0.000 2.097 84 E HA -0.350 4.036 4.350 0.060 0.000 0.196 84 E C 2.616 179.264 176.600 0.081 0.000 1.000 84 E CA 2.850 59.291 56.400 0.069 0.000 0.804 84 E CB 0.032 29.760 29.700 0.047 0.000 0.740 84 E HN -0.582 7.821 8.360 0.071 0.000 0.454 85 Y N -0.570 119.680 120.300 -0.084 0.000 2.421 85 Y HA -0.237 4.250 4.550 -0.104 0.000 0.292 85 Y C 0.915 176.720 175.900 -0.159 0.000 1.136 85 Y CA 2.070 60.062 58.100 -0.181 0.000 1.255 85 Y CB 0.194 38.446 38.460 -0.347 0.000 0.991 85 Y HN -0.192 8.068 8.280 0.124 0.095 0.552 86 F N -3.177 116.687 119.950 -0.144 0.000 2.732 86 F HA 0.106 4.468 4.527 -0.275 0.000 0.303 86 F C -0.034 175.768 175.800 0.003 0.000 1.110 86 F CA 0.056 57.959 58.000 -0.163 0.000 1.355 86 F CB -0.315 38.599 39.000 -0.143 0.000 1.081 86 F HN -0.444 7.700 8.300 0.020 0.168 0.565 87 L N -2.076 119.223 121.223 0.126 0.000 2.567 87 L HA 0.265 4.945 4.340 0.110 -0.274 0.225 87 L C 0.620 177.509 176.870 0.031 0.000 1.119 87 L CA -0.180 54.713 54.840 0.087 0.000 0.871 87 L CB 0.041 42.133 42.059 0.054 0.000 1.036 87 L HN -0.596 7.468 8.230 0.067 0.206 0.459 88 A N -1.849 120.952 122.820 -0.030 0.000 2.206 88 A HA -0.125 4.091 4.320 -0.173 0.000 0.211 88 A C 0.557 177.877 177.584 -0.441 0.000 1.158 88 A CA 2.076 53.964 52.037 -0.249 0.000 0.761 88 A CB -0.238 18.538 19.000 -0.373 0.000 0.801 88 A HN -0.413 7.685 8.150 0.005 0.055 0.473 89 F N -4.891 115.059 119.950 -0.001 0.000 2.619 89 F HA 0.041 4.578 4.527 0.017 0.000 0.281 89 F C -0.049 175.758 175.800 0.012 0.000 1.065 89 F CA 0.541 58.550 58.000 0.015 0.000 1.304 89 F CB 2.475 41.494 39.000 0.032 0.000 1.059 89 F HN -0.819 7.545 8.300 0.230 0.074 0.648 90 G N -3.394 105.522 108.800 0.192 0.000 2.441 90 G HA2 0.198 4.203 3.960 0.075 0.000 0.294 90 G HA3 0.198 4.218 3.960 0.101 0.000 0.294 90 G C -3.332 171.614 174.900 0.077 0.000 1.393 90 G CA -0.140 45.023 45.100 0.105 0.000 0.796 90 G HN -0.926 7.497 8.290 0.222 0.000 0.494 91 P HA 0.239 4.681 4.420 0.037 0.000 0.281 91 P C -1.478 175.836 177.300 0.024 0.000 1.286 91 P CA -0.160 62.960 63.100 0.033 0.000 0.772 91 P CB 0.361 32.074 31.700 0.021 0.000 0.862 92 V N 4.981 124.913 119.914 0.029 0.000 2.465 92 V HA -0.041 4.168 4.120 -0.015 -0.098 0.279 92 V C 0.530 176.623 176.094 -0.001 0.000 1.045 92 V CA -1.867 60.438 62.300 0.008 0.000 0.938 92 V CB 0.482 32.324 31.823 0.033 0.000 0.986 92 V HN 0.201 8.416 8.190 0.043 0.000 0.467 93 A N 9.256 132.065 122.820 -0.018 0.000 1.855 93 A HA -0.110 4.205 4.320 -0.008 0.000 0.215 93 A C -0.308 177.266 177.584 -0.016 0.000 1.191 93 A CA 2.001 54.029 52.037 -0.015 0.000 0.613 93 A CB 0.658 19.646 19.000 -0.020 0.000 0.829 93 A HN 0.318 8.344 8.150 -0.031 0.106 0.442 94 S N -7.059 108.624 115.700 -0.027 0.000 2.627 94 S HA 0.040 4.498 4.470 -0.019 0.000 0.268 94 S C -2.395 172.176 174.600 -0.048 0.000 1.130 94 S CA -0.080 58.103 58.200 -0.029 0.000 0.819 94 S CB 2.258 65.442 63.200 -0.026 0.000 1.100 94 S HN -0.716 7.571 8.310 -0.040 0.000 0.465 95 V N 2.551 122.434 119.914 -0.053 0.000 2.305 95 V HA 0.169 4.381 4.120 -0.096 -0.150 0.275 95 V C -0.979 175.057 176.094 -0.098 0.000 1.020 95 V CA -0.575 61.676 62.300 -0.082 0.000 0.811 95 V CB 0.700 32.478 31.823 -0.075 0.000 1.031 95 V HN 0.290 8.453 8.190 -0.044 0.000 0.439 96 V N 9.922 129.779 119.914 -0.095 0.000 2.326 96 V HA 0.007 4.073 4.120 -0.091 0.000 0.249 96 V C -1.109 174.875 176.094 -0.183 0.000 1.114 96 V CA -0.371 61.869 62.300 -0.100 0.000 1.028 96 V CB -1.596 30.199 31.823 -0.047 0.000 1.170 96 V HN 0.116 8.256 8.190 -0.084 0.000 0.494 97 M N 4.563 124.037 119.600 -0.210 0.000 2.300 97 M HA 0.446 4.846 4.480 -0.398 -0.159 0.348 97 M C -0.262 175.858 176.300 -0.300 0.000 1.151 97 M CA -1.895 53.230 55.300 -0.292 0.000 1.046 97 M CB 1.963 34.421 32.600 -0.238 0.000 1.647 97 M HN -0.350 7.842 8.290 -0.162 0.000 0.451 98 D N 4.952 125.059 120.400 -0.488 0.000 2.533 98 D HA -0.151 4.322 4.640 -0.278 0.000 0.236 98 D C 0.604 176.818 176.300 -0.143 0.000 1.137 98 D CA 1.008 54.803 54.000 -0.342 0.000 0.867 98 D CB 2.065 42.622 40.800 -0.405 0.000 1.170 98 D HN 0.071 7.985 8.370 -0.760 0.000 0.474 99 K N 3.499 123.849 120.400 -0.082 0.000 2.244 99 K HA -0.093 4.202 4.320 -0.042 0.000 0.200 99 K C 0.584 177.175 176.600 -0.015 0.000 1.052 99 K CA 1.135 57.398 56.287 -0.042 0.000 0.980 99 K CB 0.473 32.953 32.500 -0.033 0.000 0.838 99 K HN 0.243 8.448 8.250 -0.076 0.000 0.481 100 D N 0.026 120.424 120.400 -0.004 0.000 2.116 100 D HA -0.225 4.423 4.640 0.012 0.000 0.193 100 D C 0.992 177.303 176.300 0.019 0.000 0.998 100 D CA 2.432 56.441 54.000 0.015 0.000 0.836 100 D CB 0.211 41.030 40.800 0.031 0.000 0.951 100 D HN 0.121 8.486 8.370 -0.008 0.000 0.449 101 K N -3.022 117.392 120.400 0.024 0.000 2.354 101 K HA 0.180 4.515 4.320 0.026 0.000 0.210 101 K C 0.152 176.767 176.600 0.024 0.000 1.184 101 K CA -0.222 56.084 56.287 0.031 0.000 0.880 101 K CB 2.376 34.909 32.500 0.055 0.000 1.328 101 K HN -0.479 8.035 8.250 0.019 -0.252 0.466 102 G N 0.810 109.619 108.800 0.015 0.000 2.956 102 G HA2 -0.217 3.920 3.960 0.001 0.000 0.263 102 G HA3 -0.217 3.779 3.960 0.060 0.000 0.263 102 G C -0.840 174.096 174.900 0.058 0.000 1.090 102 G CA 0.196 45.319 45.100 0.039 0.000 1.185 102 G HN -0.497 8.043 8.290 0.003 -0.247 0.566 103 V N -4.654 115.289 119.914 0.050 0.000 3.103 103 V HA 0.456 4.430 4.120 -0.243 0.000 0.229 103 V C -2.292 173.831 176.094 0.048 0.000 1.304 103 V CA -0.205 62.081 62.300 -0.024 0.000 1.298 103 V CB 1.301 33.185 31.823 0.101 0.000 1.093 103 V HN -0.570 7.630 8.190 0.017 0.000 0.489 104 F N -3.530 116.485 119.950 0.109 0.000 2.523 104 F HA 0.814 5.353 4.527 0.019 0.000 0.329 104 F C -2.617 173.200 175.800 0.028 0.000 1.061 104 F CA -3.240 54.783 58.000 0.039 0.000 0.967 104 F CB 2.298 41.349 39.000 0.085 0.000 1.218 104 F HN -0.732 7.659 8.300 0.152 0.000 0.480 105 A N -0.371 122.341 122.820 -0.180 0.000 2.429 105 A HA 0.590 4.888 4.320 -0.368 -0.198 0.289 105 A C -2.005 175.443 177.584 -0.227 0.000 1.043 105 A CA -1.199 50.682 52.037 -0.261 0.000 0.722 105 A CB 3.229 22.069 19.000 -0.266 0.000 1.243 105 A HN 0.462 8.432 8.150 -0.301 0.000 0.415 106 I N 4.458 124.969 120.570 -0.099 0.000 2.329 106 I HA 0.076 4.218 4.170 -0.046 0.000 0.295 106 I C -0.852 175.202 176.117 -0.106 0.000 1.109 106 I CA -1.370 59.907 61.300 -0.039 0.000 1.297 106 I CB -1.233 36.813 38.000 0.077 0.000 1.433 106 I HN 0.442 8.511 8.210 -0.093 0.086 0.509 107 V N 9.783 129.589 119.914 -0.179 0.000 2.405 107 V HA 0.016 4.136 4.120 -0.201 -0.121 0.264 107 V C -0.633 175.342 176.094 -0.199 0.000 1.048 107 V CA -0.415 61.733 62.300 -0.253 0.000 0.966 107 V CB -1.087 30.416 31.823 -0.533 0.000 1.015 107 V HN 0.356 8.429 8.190 -0.195 0.000 0.477 108 E N 8.187 128.306 120.200 -0.134 0.000 2.283 108 E HA 0.228 4.526 4.350 -0.086 0.000 0.267 108 E C -0.934 175.608 176.600 -0.097 0.000 1.045 108 E CA -0.673 55.672 56.400 -0.092 0.000 0.884 108 E CB 2.422 32.091 29.700 -0.052 0.000 1.106 108 E HN 0.396 8.686 8.360 -0.118 0.000 0.408 109 M N 0.048 119.604 119.600 -0.072 0.000 2.591 109 M HA 0.333 4.875 4.480 -0.052 -0.093 0.306 109 M C 0.051 176.334 176.300 -0.028 0.000 1.190 109 M CA -2.549 52.718 55.300 -0.055 0.000 0.889 109 M CB 2.644 35.206 32.600 -0.065 0.000 1.728 109 M HN -0.291 7.962 8.290 -0.061 0.000 0.458 110 G N 1.977 110.769 108.800 -0.014 0.000 2.575 110 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.215 110 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 110 G C -0.643 174.254 174.900 -0.005 0.000 1.262 110 G CA 0.784 45.881 45.100 -0.006 0.000 0.807 110 G HN 0.732 9.016 8.290 -0.010 0.000 0.567 111 D N -1.433 118.967 120.400 -0.001 0.000 2.272 111 D HA 0.164 4.804 4.640 -0.001 0.000 0.247 111 D C 0.372 176.671 176.300 -0.002 0.000 0.990 111 D CA -0.605 53.395 54.000 0.001 0.000 0.931 111 D CB 2.868 43.671 40.800 0.006 0.000 1.195 111 D HN -0.465 7.907 8.370 0.003 0.000 0.477 112 V N 2.780 122.693 119.914 -0.002 0.000 2.324 112 V HA -0.381 3.733 4.120 -0.010 0.000 0.250 112 V C 1.581 177.675 176.094 -0.001 0.000 1.060 112 V CA 3.258 65.556 62.300 -0.004 0.000 1.042 112 V CB 0.055 31.877 31.823 -0.001 0.000 0.650 112 V HN 0.379 8.570 8.190 0.000 0.000 0.450 113 G N -2.277 106.527 108.800 0.007 0.000 2.476 113 G HA2 -0.330 3.638 3.960 0.015 0.000 0.218 113 G HA3 -0.330 3.641 3.960 0.019 0.000 0.218 113 G C 0.937 175.850 174.900 0.022 0.000 1.164 113 G CA 2.248 47.357 45.100 0.016 0.000 0.768 113 G HN 0.373 8.663 8.290 0.007 0.005 0.560 114 A N 2.988 125.821 122.820 0.021 0.000 1.859 114 A HA -0.384 3.973 4.320 0.061 0.000 0.217 114 A C 1.689 179.275 177.584 0.004 0.000 1.198 114 A CA 2.716 54.772 52.037 0.031 0.000 0.629 114 A CB -0.923 18.091 19.000 0.023 0.000 0.830 114 A HN -0.733 7.427 8.150 0.016 0.000 0.446 115 R N -1.844 118.639 120.500 -0.028 0.000 2.127 115 R HA -0.320 3.958 4.340 -0.104 0.000 0.238 115 R C 2.274 178.542 176.300 -0.053 0.000 1.134 115 R CA 2.804 58.865 56.100 -0.064 0.000 0.975 115 R CB -0.446 29.818 30.300 -0.061 0.000 0.865 115 R HN -0.704 7.553 8.270 -0.021 0.000 0.447 116 E N -1.464 118.724 120.200 -0.019 0.000 2.152 116 E HA -0.190 4.151 4.350 -0.015 0.000 0.192 116 E C 2.039 178.643 176.600 0.007 0.000 0.983 116 E CA 2.532 58.928 56.400 -0.006 0.000 0.818 116 E CB -0.270 29.434 29.700 0.006 0.000 0.758 116 E HN -0.422 7.799 8.360 -0.009 0.133 0.467 117 A N -1.427 121.411 122.820 0.031 0.000 2.019 117 A HA -0.191 4.189 4.320 0.100 0.000 0.219 117 A C 0.744 178.341 177.584 0.022 0.000 1.164 117 A CA 2.846 54.938 52.037 0.091 0.000 0.644 117 A CB -0.477 18.631 19.000 0.179 0.000 0.805 117 A HN 0.010 8.076 8.150 0.031 0.103 0.449 118 V N -3.385 116.453 119.914 -0.127 0.000 2.407 118 V HA -0.273 3.448 4.120 -0.666 0.000 0.245 118 V C 1.630 177.678 176.094 -0.078 0.000 1.041 118 V CA 2.144 64.254 62.300 -0.317 0.000 1.040 118 V CB -0.138 31.459 31.823 -0.376 0.000 0.671 118 V HN -0.833 7.167 8.190 -0.089 0.137 0.455 119 L N -2.065 119.135 121.223 -0.038 0.000 2.131 119 L HA -0.245 4.121 4.340 0.044 0.000 0.210 119 L C 2.253 179.147 176.870 0.038 0.000 1.092 119 L CA 2.606 57.456 54.840 0.017 0.000 0.759 119 L CB -0.163 41.895 42.059 -0.002 0.000 0.903 119 L HN -0.808 7.387 8.230 -0.058 0.000 0.435 120 S N -2.978 112.741 115.700 0.032 0.000 2.767 120 S HA -0.021 4.469 4.470 0.033 0.000 0.253 120 S C -1.200 173.432 174.600 0.054 0.000 1.082 120 S CA -0.263 57.962 58.200 0.042 0.000 1.148 120 S CB -0.170 63.059 63.200 0.048 0.000 0.808 120 S HN -0.804 7.500 8.310 0.022 0.019 0.466 121 Q N 0.219 120.037 119.800 0.030 0.000 2.309 121 Q HA 0.102 4.480 4.340 0.062 0.000 0.264 121 Q C -0.315 175.614 176.000 -0.119 0.000 1.008 121 Q CA -0.590 55.196 55.803 -0.028 0.000 0.853 121 Q CB 2.088 30.745 28.738 -0.135 0.000 1.314 121 Q HN -0.288 7.896 8.270 0.046 0.114 0.448 122 S N 3.348 118.994 115.700 -0.090 0.000 2.361 122 S HA -0.172 4.270 4.470 -0.046 0.000 0.214 122 S C -0.079 174.433 174.600 -0.146 0.000 1.034 122 S CA 2.481 60.635 58.200 -0.078 0.000 1.025 122 S CB 0.307 63.490 63.200 -0.029 0.000 0.996 122 S HN 0.184 8.476 8.310 -0.031 0.000 0.422 123 Q N -1.860 117.832 119.800 -0.181 0.000 2.359 123 Q HA 0.060 4.307 4.340 -0.154 0.000 0.274 123 Q C -1.568 174.306 176.000 -0.209 0.000 1.074 123 Q CA -0.617 55.091 55.803 -0.159 0.000 0.810 123 Q CB 2.981 31.703 28.738 -0.027 0.000 1.342 123 Q HN -0.332 7.814 8.270 -0.133 0.044 0.427 124 H N 1.702 120.858 119.070 0.143 0.000 2.529 124 H HA 0.442 5.163 4.556 0.274 0.000 0.348 124 H C -0.156 175.284 175.328 0.187 0.000 1.152 124 H CA -0.940 55.237 56.048 0.216 0.000 1.202 124 H CB 2.387 32.284 29.762 0.224 0.000 1.562 124 H HN 0.177 8.501 8.280 0.074 0.000 0.515 125 S N 0.679 116.579 115.700 0.334 0.000 2.543 125 S HA 0.273 4.912 4.470 0.110 -0.103 0.274 125 S C -1.387 173.072 174.600 -0.235 0.000 1.149 125 S CA -0.321 57.934 58.200 0.092 0.000 0.866 125 S CB 2.702 65.938 63.200 0.060 0.000 1.111 125 S HN 0.621 9.254 8.310 0.537 0.000 0.457 126 L N 3.204 124.266 121.223 -0.268 0.000 2.599 126 L HA 0.207 3.940 4.340 -1.013 0.000 0.241 126 L C -0.000 176.770 176.870 -0.165 0.000 1.207 126 L CA -0.774 53.764 54.840 -0.504 0.000 0.987 126 L CB 0.077 41.892 42.059 -0.406 0.000 1.318 126 L HN -0.041 8.151 8.230 -0.064 0.000 0.458 127 G N 1.646 110.352 108.800 -0.157 0.000 2.248 127 G HA2 -0.355 3.563 3.960 -0.070 0.000 0.263 127 G HA3 -0.355 3.601 3.960 -0.007 0.000 0.263 127 G C 0.336 175.204 174.900 -0.053 0.000 1.082 127 G CA -0.252 44.818 45.100 -0.051 0.000 0.863 127 G HN 0.211 8.365 8.290 -0.227 0.000 0.495 128 G N -0.845 107.902 108.800 -0.090 0.000 2.659 128 G HA2 -0.262 3.631 3.960 -0.111 0.000 0.212 128 G HA3 -0.262 3.536 3.960 -0.270 0.000 0.212 128 G C -0.461 174.340 174.900 -0.165 0.000 1.226 128 G CA -0.447 44.552 45.100 -0.168 0.000 0.739 128 G HN -0.045 8.203 8.290 -0.070 0.000 0.528 129 H N 1.554 120.607 119.070 -0.027 0.000 2.836 129 H HA -0.029 4.530 4.556 0.005 0.000 0.368 129 H C -0.420 174.915 175.328 0.011 0.000 1.164 129 H CA 0.360 56.405 56.048 -0.004 0.000 1.425 129 H CB 0.790 30.553 29.762 0.002 0.000 1.414 129 H HN -0.463 7.622 8.280 -0.207 0.071 0.614 130 R N 0.800 121.396 120.500 0.161 0.000 2.474 130 R HA 0.152 4.570 4.340 0.130 0.000 0.295 130 R C -1.225 175.171 176.300 0.159 0.000 0.980 130 R CA -0.509 55.672 56.100 0.135 0.000 0.934 130 R CB 1.321 31.684 30.300 0.105 0.000 1.101 130 R HN 0.242 8.614 8.270 0.171 0.000 0.469 131 L N 3.567 124.903 121.223 0.188 0.000 2.341 131 L HA 0.253 4.717 4.340 0.207 0.000 0.278 131 L C -0.100 176.901 176.870 0.218 0.000 1.005 131 L CA -1.057 53.915 54.840 0.220 0.000 0.818 131 L CB 2.072 44.291 42.059 0.268 0.000 1.259 131 L HN 0.230 8.582 8.230 0.202 0.000 0.418 132 R N 5.521 126.144 120.500 0.205 0.000 4.496 132 R HA 0.040 4.483 4.340 0.173 0.000 0.211 132 R C -1.034 175.393 176.300 0.212 0.000 1.738 132 R CA -1.415 54.801 56.100 0.193 0.000 1.528 132 R CB -1.670 28.738 30.300 0.180 0.000 1.414 132 R HN 0.127 8.521 8.270 0.207 0.000 0.812 133 V N 2.344 122.369 119.914 0.185 0.000 2.529 133 V HA -0.228 3.963 4.120 0.119 0.000 0.292 133 V C 0.158 176.312 176.094 0.100 0.000 1.028 133 V CA 1.456 63.819 62.300 0.104 0.000 1.074 133 V CB 0.055 31.826 31.823 -0.087 0.000 0.958 133 V HN -0.423 7.820 8.190 0.207 0.070 0.481 134 R N 7.685 128.251 120.500 0.110 0.000 2.771 134 R HA 0.541 4.917 4.340 0.060 0.000 0.274 134 R C -1.939 174.392 176.300 0.053 0.000 0.987 134 R CA -3.054 53.097 56.100 0.086 0.000 0.908 134 R CB 1.392 31.753 30.300 0.102 0.000 1.213 134 R HN 0.198 8.549 8.270 0.136 0.000 0.468 135 P HA 0.044 4.451 4.420 -0.021 0.000 0.237 135 P C -0.887 176.418 177.300 0.008 0.000 1.723 135 P CA -0.594 62.503 63.100 -0.004 0.000 0.882 135 P CB -1.385 30.306 31.700 -0.016 0.000 1.810 136 R N -0.316 120.217 120.500 0.056 0.000 3.184 136 R HA -0.473 3.932 4.340 0.108 0.000 0.242 136 R C -1.506 174.781 176.300 -0.021 0.000 0.907 136 R CA 0.751 56.888 56.100 0.061 0.000 0.618 136 R CB -0.835 29.513 30.300 0.080 0.000 1.016 136 R HN -0.186 8.092 8.270 0.102 0.053 0.469 137 E N -0.569 119.597 120.200 -0.058 0.000 2.079 137 E HA 0.075 4.381 4.350 -0.074 0.000 0.252 137 E C -1.366 175.160 176.600 -0.123 0.000 0.992 137 E CA -0.365 55.985 56.400 -0.083 0.000 0.829 137 E CB -0.540 29.115 29.700 -0.074 0.000 1.158 137 E HN -0.023 8.307 8.360 -0.052 -0.001 0.435 138 Q N 4.670 124.393 119.800 -0.128 0.000 2.495 138 Q HA 0.130 4.376 4.340 -0.157 0.000 0.283 138 Q C -0.496 175.445 176.000 -0.098 0.000 1.097 138 Q CA -0.731 54.983 55.803 -0.148 0.000 0.836 138 Q CB 2.122 30.734 28.738 -0.210 0.000 1.426 138 Q HN -0.078 8.132 8.270 -0.100 0.000 0.459 139 K N -0.518 119.831 120.400 -0.085 0.000 3.356 139 K HA -0.312 3.987 4.320 -0.034 0.000 0.270 139 K C -1.384 175.207 176.600 -0.015 0.000 0.901 139 K CA 0.906 57.172 56.287 -0.035 0.000 0.688 139 K CB -2.125 30.368 32.500 -0.012 0.000 1.460 139 K HN 0.263 8.448 8.250 -0.107 0.000 0.458 140 E N -2.115 118.036 120.200 -0.081 0.000 2.180 140 E HA -0.074 4.123 4.350 -0.255 0.000 0.283 140 E C -0.373 176.136 176.600 -0.152 0.000 1.061 140 E CA -0.531 55.754 56.400 -0.191 0.000 0.861 140 E CB -0.180 29.387 29.700 -0.221 0.000 1.056 140 E HN -0.260 8.047 8.360 -0.089 -0.000 0.407 141 F N 3.631 123.565 119.950 -0.026 0.000 2.467 141 F HA 0.125 4.638 4.527 -0.023 0.000 0.362 141 F C -0.337 175.451 175.800 -0.019 0.000 1.090 141 F CA -0.685 57.301 58.000 -0.022 0.000 1.202 141 F CB 0.567 39.556 39.000 -0.019 0.000 1.113 141 F HN -0.025 7.974 8.300 -0.503 0.000 0.541 142 Q N 4.673 124.534 119.800 0.101 0.000 2.309 142 Q HA 0.300 4.641 4.340 0.002 0.000 0.264 142 Q C -0.944 175.113 176.000 0.095 0.000 1.008 142 Q CA -0.291 55.539 55.803 0.046 0.000 0.853 142 Q CB 1.212 29.948 28.738 -0.004 0.000 1.314 142 Q HN 0.238 8.578 8.270 0.116 0.000 0.448 143 S N 0.637 116.385 115.700 0.080 0.000 2.586 143 S HA 0.286 4.786 4.470 0.050 0.000 0.277 143 S C -2.193 172.436 174.600 0.047 0.000 1.131 143 S CA -2.020 56.221 58.200 0.068 0.000 0.848 143 S CB 0.482 63.737 63.200 0.092 0.000 1.091 143 S HN 0.139 8.485 8.310 0.060 0.000 0.453 144 P HA 0.068 4.499 4.420 0.019 0.000 0.260 144 P C -1.339 175.976 177.300 0.025 0.000 1.651 144 P CA -0.266 62.848 63.100 0.023 0.000 1.139 144 P CB -1.067 30.642 31.700 0.015 0.000 1.756 145 A N 5.319 128.156 122.820 0.030 0.000 2.671 145 A HA 0.178 4.515 4.320 0.028 0.000 0.306 145 A C -0.672 176.924 177.584 0.019 0.000 1.473 145 A CA -0.293 51.761 52.037 0.029 0.000 1.155 145 A CB -0.420 18.604 19.000 0.041 0.000 1.123 145 A HN -0.085 8.083 8.150 0.031 0.000 0.545 146 S N 1.741 117.450 115.700 0.015 0.000 2.454 146 S HA 0.316 4.792 4.470 0.010 0.000 0.306 146 S C -0.879 173.727 174.600 0.009 0.000 1.100 146 S CA -0.288 57.918 58.200 0.010 0.000 1.087 146 S CB 1.180 64.385 63.200 0.008 0.000 1.019 146 S HN 0.086 8.405 8.310 0.015 0.000 0.480 147 K N 3.419 123.824 120.400 0.008 0.000 2.653 147 K HA 0.136 4.460 4.320 0.005 0.000 0.274 147 K C -2.157 174.446 176.600 0.006 0.000 0.974 147 K CA 0.430 56.721 56.287 0.006 0.000 0.868 147 K CB 1.355 33.859 32.500 0.007 0.000 1.408 147 K HN 0.338 8.593 8.250 0.008 0.000 0.397 148 S N 2.816 118.518 115.700 0.004 0.000 2.541 148 S HA 0.508 4.981 4.470 0.004 0.000 0.280 148 S C -2.469 172.133 174.600 0.003 0.000 1.112 148 S CA -1.408 56.794 58.200 0.004 0.000 0.925 148 S CB 0.890 64.092 63.200 0.003 0.000 1.067 148 S HN 0.123 8.435 8.310 0.004 0.000 0.479 149 P HA 0.233 4.654 4.420 0.003 0.000 0.277 149 P C -1.581 175.720 177.300 0.002 0.000 1.240 149 P CA -0.355 62.747 63.100 0.003 0.000 0.798 149 P CB 0.613 32.315 31.700 0.003 0.000 0.979 150 K N -0.259 120.142 120.400 0.002 0.000 2.130 150 K HA 0.139 4.460 4.320 0.002 0.000 0.268 150 K C 0.540 177.141 176.600 0.001 0.000 0.983 150 K CA -0.569 55.718 56.287 0.001 0.000 0.893 150 K CB 0.200 32.701 32.500 0.001 0.000 1.066 150 K HN -0.103 8.148 8.250 0.002 0.000 0.450 151 G N 0.000 108.801 108.800 0.001 0.000 5.446 151 G HA2 0.000 nan 3.960 nan 0.000 0.244 151 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 151 G CA 0.000 45.101 45.100 0.001 0.000 0.502 151 G HN 0.000 8.291 8.290 0.001 0.000 0.925