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 2djk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSPLIGE IGPETYSDYM SAGIPLAYIF AETAEERKEL SDKLKPIAEA DATA SEQUENCE QRGVINFGTI DAKAFGAHAG NLNLKTDKFP AFAIQEVAKN QKFPFDQEKE DATA SEQUENCE ITFEAIKAFV DDFVAGKIEP SIKSEPIPEK QEG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.002 0.000 0.502 2 P HA 0.352 4.775 4.420 0.006 0.000 0.267 2 P C -1.177 176.126 177.300 0.005 0.000 1.201 2 P CA -0.043 63.060 63.100 0.005 0.000 0.775 2 P CB 0.833 32.536 31.700 0.005 0.000 0.854 3 L N 0.404 121.630 121.223 0.006 0.000 3.443 3 L HA 0.116 4.459 4.340 0.004 0.000 0.339 3 L C 0.118 176.992 176.870 0.006 0.000 1.326 3 L CA -0.201 54.642 54.840 0.005 0.000 0.920 3 L CB 0.938 42.999 42.059 0.004 0.000 1.364 3 L HN 0.136 8.370 8.230 0.007 0.000 0.612 4 G N -0.240 108.564 108.800 0.008 0.000 2.233 4 G HA2 -0.021 3.944 3.960 0.009 0.000 0.162 4 G HA3 -0.021 3.945 3.960 0.010 0.000 0.162 4 G C -1.472 173.436 174.900 0.013 0.000 1.327 4 G CA -0.212 44.894 45.100 0.010 0.000 1.187 4 G HN -0.280 8.015 8.290 0.008 0.000 0.479 5 S N 1.724 117.435 115.700 0.018 0.000 2.548 5 S HA 0.311 4.793 4.470 0.020 0.000 0.286 5 S C -2.544 172.076 174.600 0.033 0.000 1.098 5 S CA -1.873 56.341 58.200 0.023 0.000 0.930 5 S CB 1.756 64.971 63.200 0.025 0.000 1.070 5 S HN 0.141 8.462 8.310 0.018 0.000 0.480 6 P HA 0.159 4.610 4.420 0.052 0.000 0.276 6 P C -1.481 175.874 177.300 0.093 0.000 1.235 6 P CA 0.069 63.202 63.100 0.056 0.000 0.772 6 P CB 0.693 32.421 31.700 0.046 0.000 0.871 7 L N 1.605 122.895 121.223 0.112 0.000 2.604 7 L HA 0.109 4.603 4.340 0.257 0.000 0.150 7 L C -0.680 176.260 176.870 0.117 0.000 1.292 7 L CA 0.682 55.615 54.840 0.155 0.000 0.977 7 L CB 0.990 43.104 42.059 0.091 0.000 1.943 7 L HN -0.069 8.213 8.230 0.087 0.000 0.508 8 I N -1.653 118.948 120.570 0.052 0.000 2.365 8 I HA 0.522 4.892 4.170 -0.026 -0.215 0.291 8 I C 0.450 176.594 176.117 0.045 0.000 1.004 8 I CA 0.245 61.562 61.300 0.028 0.000 1.311 8 I CB 0.618 38.640 38.000 0.037 0.000 1.401 8 I HN -0.161 8.078 8.210 0.048 0.000 0.491 9 G N 7.064 115.888 108.800 0.040 0.000 2.419 9 G HA2 0.013 3.999 3.960 0.044 0.000 0.061 9 G HA3 0.013 4.002 3.960 0.047 0.000 0.061 9 G C -2.841 172.074 174.900 0.025 0.000 0.907 9 G CA 0.492 45.617 45.100 0.042 0.000 1.174 9 G HN 0.089 8.384 8.290 0.009 0.000 0.468 10 E N 1.667 121.889 120.200 0.038 0.000 2.216 10 E HA 0.486 4.834 4.350 -0.003 0.000 0.279 10 E C -0.450 176.187 176.600 0.061 0.000 0.997 10 E CA -0.957 55.460 56.400 0.027 0.000 0.817 10 E CB 1.448 31.166 29.700 0.030 0.000 1.096 10 E HN -0.001 8.389 8.360 0.049 0.000 0.393 11 I N 4.670 125.264 120.570 0.039 0.000 2.342 11 I HA -0.117 4.170 4.170 0.196 0.000 0.291 11 I C -0.402 175.808 176.117 0.154 0.000 1.010 11 I CA -0.105 61.261 61.300 0.110 0.000 1.308 11 I CB 0.404 38.416 38.000 0.019 0.000 1.400 11 I HN -0.057 8.143 8.210 -0.017 0.000 0.488 12 G N 4.470 113.373 108.800 0.172 0.000 3.175 12 G HA2 0.600 4.669 3.960 0.181 0.000 0.255 12 G HA3 0.600 4.619 3.960 0.099 0.000 0.255 12 G C -2.171 172.843 174.900 0.190 0.000 1.352 12 G CA -0.996 44.200 45.100 0.160 0.000 1.037 12 G HN 0.401 8.778 8.290 0.146 0.000 0.556 13 P HA -0.062 4.390 4.420 0.054 0.000 0.222 13 P C -0.072 177.262 177.300 0.056 0.000 1.153 13 P CA 1.615 64.754 63.100 0.065 0.000 0.798 13 P CB 0.437 32.150 31.700 0.021 0.000 0.796 14 E N -5.322 114.894 120.200 0.027 0.000 2.474 14 E HA 0.008 4.354 4.350 -0.006 0.000 0.195 14 E C 0.286 176.832 176.600 -0.090 0.000 1.039 14 E CA 0.974 57.364 56.400 -0.017 0.000 0.881 14 E CB -1.015 28.671 29.700 -0.023 0.000 0.970 14 E HN 0.200 8.548 8.360 0.029 0.030 0.486 15 T N -3.245 111.247 114.554 -0.103 0.000 3.023 15 T HA -0.002 3.999 4.350 -0.583 0.000 0.249 15 T C 0.664 175.093 174.700 -0.452 0.000 1.050 15 T CA 1.384 63.227 62.100 -0.427 0.000 1.088 15 T CB 1.802 70.485 68.868 -0.309 0.000 0.946 15 T HN -0.739 7.327 8.240 0.015 0.182 0.480 16 Y N 3.504 123.718 120.300 -0.142 0.000 2.097 16 Y HA -0.362 4.276 4.550 0.145 0.000 0.282 16 Y C 1.845 177.745 175.900 -0.001 0.000 1.152 16 Y CA 4.314 62.432 58.100 0.030 0.000 1.136 16 Y CB -0.324 38.198 38.460 0.103 0.000 0.975 16 Y HN -0.571 7.855 8.280 0.243 0.000 0.498 17 S N -2.487 113.294 115.700 0.134 0.000 2.447 17 S HA -0.353 4.187 4.470 0.117 0.000 0.233 17 S C 1.541 176.132 174.600 -0.014 0.000 1.006 17 S CA 2.993 61.235 58.200 0.071 0.000 0.957 17 S CB -0.679 62.554 63.200 0.055 0.000 0.773 17 S HN 0.054 8.452 8.310 0.148 0.000 0.507 18 D N 2.459 122.772 120.400 -0.146 0.000 2.149 18 D HA -0.182 4.402 4.640 -0.094 0.000 0.201 18 D C 2.124 178.352 176.300 -0.121 0.000 0.972 18 D CA 2.894 56.773 54.000 -0.200 0.000 0.835 18 D CB -0.029 40.549 40.800 -0.370 0.000 0.966 18 D HN -0.223 7.881 8.370 -0.202 0.145 0.476 19 Y N -2.669 117.615 120.300 -0.027 0.000 2.475 19 Y HA -0.090 4.548 4.550 -0.044 -0.114 0.289 19 Y C 1.796 177.681 175.900 -0.026 0.000 1.121 19 Y CA 0.703 58.765 58.100 -0.063 0.000 1.257 19 Y CB -0.838 37.514 38.460 -0.181 0.000 1.026 19 Y HN 0.010 8.061 8.280 -0.382 0.000 0.555 20 M N -2.315 117.360 119.600 0.126 0.000 2.394 20 M HA -0.155 4.397 4.480 0.120 0.000 0.266 20 M C 1.202 177.555 176.300 0.089 0.000 1.098 20 M CA 1.869 57.237 55.300 0.114 0.000 1.149 20 M CB 0.719 33.397 32.600 0.131 0.000 1.369 20 M HN -0.525 7.683 8.290 0.084 0.132 0.450 21 S N -2.376 113.364 115.700 0.067 0.000 2.528 21 S HA -0.112 4.391 4.470 0.056 0.000 0.219 21 S C 1.320 175.954 174.600 0.055 0.000 0.985 21 S CA 0.758 58.990 58.200 0.053 0.000 0.914 21 S CB 0.200 63.420 63.200 0.034 0.000 0.776 21 S HN -0.091 8.144 8.310 0.054 0.107 0.526 22 A N 0.163 123.026 122.820 0.072 0.000 1.933 22 A HA -0.088 4.270 4.320 0.064 0.000 0.218 22 A C 0.177 177.805 177.584 0.074 0.000 1.175 22 A CA 1.671 53.756 52.037 0.080 0.000 0.628 22 A CB 0.181 19.254 19.000 0.123 0.000 0.814 22 A HN -0.633 7.415 8.150 0.085 0.153 0.444 23 G N -4.695 104.153 108.800 0.080 0.000 2.130 23 G HA2 -0.299 3.706 3.960 0.075 0.000 0.216 23 G HA3 -0.299 3.699 3.960 0.064 0.000 0.216 23 G C -0.768 174.181 174.900 0.082 0.000 0.999 23 G CA -0.273 44.872 45.100 0.074 0.000 0.686 23 G HN 0.094 8.424 8.290 0.088 0.013 0.515 24 I N -4.236 116.391 120.570 0.094 0.000 2.769 24 I HA 0.384 4.616 4.170 0.103 0.000 0.298 24 I C -2.621 173.567 176.117 0.119 0.000 1.128 24 I CA -3.723 57.637 61.300 0.101 0.000 1.031 24 I CB 1.645 39.697 38.000 0.087 0.000 1.235 24 I HN -0.738 7.531 8.210 0.099 0.000 0.423 25 P HA -0.094 4.593 4.420 0.220 -0.136 0.264 25 P C -1.574 175.787 177.300 0.101 0.000 1.179 25 P CA 0.190 63.421 63.100 0.219 0.000 0.763 25 P CB 0.345 32.297 31.700 0.420 0.000 0.806 26 L N 3.349 124.589 121.223 0.029 0.000 2.272 26 L HA 0.246 4.508 4.340 -0.287 -0.094 0.289 26 L C -2.177 174.534 176.870 -0.264 0.000 1.032 26 L CA -1.535 53.180 54.840 -0.208 0.000 0.810 26 L CB 2.634 44.529 42.059 -0.273 0.000 1.205 26 L HN 1.103 9.267 8.230 0.090 0.120 0.422 27 A N 6.352 128.907 122.820 -0.442 0.000 2.621 27 A HA 0.455 4.746 4.320 -0.265 -0.130 0.329 27 A C -0.992 175.975 177.584 -1.028 0.000 1.458 27 A CA -2.137 49.548 52.037 -0.586 0.000 1.052 27 A CB 0.346 18.923 19.000 -0.706 0.000 1.142 27 A HN 0.868 8.595 8.150 -0.476 0.137 0.523 28 Y N 3.640 123.474 120.300 -0.776 0.000 2.309 28 Y HA 0.412 4.769 4.550 -0.624 -0.181 0.327 28 Y C 0.091 175.374 175.900 -1.028 0.000 1.172 28 Y CA 0.146 57.838 58.100 -0.681 0.000 1.280 28 Y CB 1.819 40.138 38.460 -0.235 0.000 1.234 28 Y HN 0.681 8.678 8.280 -0.324 0.089 0.512 29 I N 2.375 122.624 120.570 -0.535 0.000 2.623 29 I HA 0.220 4.205 4.170 -0.487 -0.107 0.275 29 I C -1.040 175.051 176.117 -0.043 0.000 1.108 29 I CA -0.697 60.373 61.300 -0.384 0.000 1.120 29 I CB 0.861 38.681 38.000 -0.300 0.000 1.249 29 I HN 0.559 8.525 8.210 -0.406 0.000 0.500 30 F N 6.428 126.334 119.950 -0.074 0.000 2.459 30 F HA 0.353 4.999 4.527 -0.007 -0.123 0.346 30 F C 0.132 175.973 175.800 0.070 0.000 1.128 30 F CA -1.127 56.882 58.000 0.016 0.000 1.268 30 F CB 1.330 40.377 39.000 0.078 0.000 1.161 30 F HN 0.028 8.679 8.300 0.586 0.000 0.583 31 A N 2.521 125.458 122.820 0.196 0.000 2.500 31 A HA 0.110 4.573 4.320 0.238 0.000 0.288 31 A C -1.469 176.158 177.584 0.071 0.000 1.045 31 A CA 0.021 52.154 52.037 0.159 0.000 0.830 31 A CB 1.390 20.462 19.000 0.120 0.000 1.337 31 A HN 0.094 8.400 8.150 0.120 -0.084 0.400 32 E N 1.972 122.212 120.200 0.066 0.000 2.478 32 E HA -0.130 4.322 4.350 -0.084 -0.153 0.198 32 E C -0.308 176.311 176.600 0.031 0.000 1.046 32 E CA 1.168 57.559 56.400 -0.014 0.000 0.870 32 E CB 0.527 30.222 29.700 -0.008 0.000 0.818 32 E HN 0.156 8.619 8.360 0.171 0.000 0.527 33 T N -4.627 109.964 114.554 0.062 0.000 2.891 33 T HA 0.088 4.464 4.350 0.044 0.000 0.315 33 T C -1.068 173.656 174.700 0.040 0.000 1.054 33 T CA -1.482 60.650 62.100 0.054 0.000 0.958 33 T CB -0.152 68.757 68.868 0.068 0.000 1.008 33 T HN -0.592 7.632 8.240 0.087 0.068 0.521 34 A N 4.365 127.201 122.820 0.026 0.000 2.337 34 A HA 0.068 4.401 4.320 0.022 0.000 0.227 34 A C 0.240 177.836 177.584 0.020 0.000 1.259 34 A CA 0.619 52.668 52.037 0.019 0.000 0.870 34 A CB -0.283 18.723 19.000 0.009 0.000 0.927 34 A HN 0.563 8.726 8.150 0.021 0.000 0.497 35 E N -1.911 118.304 120.200 0.025 0.000 2.228 35 E HA 0.036 4.397 4.350 0.018 0.000 0.197 35 E C 1.073 177.688 176.600 0.025 0.000 0.909 35 E CA 1.489 57.903 56.400 0.022 0.000 0.911 35 E CB 0.333 30.046 29.700 0.022 0.000 0.887 35 E HN -0.030 8.255 8.360 0.030 0.094 0.481 36 E N -0.933 119.286 120.200 0.032 0.000 2.444 36 E HA 0.090 4.457 4.350 0.029 0.000 0.191 36 E C 1.077 177.701 176.600 0.040 0.000 1.041 36 E CA 0.092 56.513 56.400 0.035 0.000 0.883 36 E CB -0.646 29.078 29.700 0.040 0.000 1.024 36 E HN 0.030 8.412 8.360 0.036 0.000 0.470 37 R N 0.974 121.498 120.500 0.040 0.000 2.174 37 R HA -0.432 3.942 4.340 0.056 0.000 0.253 37 R C 1.421 177.748 176.300 0.046 0.000 1.165 37 R CA 3.947 60.074 56.100 0.045 0.000 0.984 37 R CB -0.392 29.930 30.300 0.036 0.000 0.873 37 R HN 0.299 8.502 8.270 0.035 0.088 0.456 38 K N -2.750 117.671 120.400 0.034 0.000 2.063 38 K HA -0.304 4.032 4.320 0.027 0.000 0.208 38 K C 2.361 178.980 176.600 0.031 0.000 1.048 38 K CA 2.805 59.109 56.287 0.027 0.000 0.928 38 K CB -0.817 31.693 32.500 0.017 0.000 0.713 38 K HN -0.058 8.173 8.250 0.030 0.036 0.442 39 E N -0.193 120.029 120.200 0.036 0.000 2.012 39 E HA -0.337 4.029 4.350 0.028 0.000 0.197 39 E C 2.281 178.914 176.600 0.056 0.000 1.007 39 E CA 3.091 59.515 56.400 0.039 0.000 0.816 39 E CB -0.178 29.548 29.700 0.043 0.000 0.762 39 E HN 0.066 8.332 8.360 0.036 0.116 0.451 40 L N -2.248 119.019 121.223 0.073 0.000 1.970 40 L HA -0.243 4.154 4.340 0.096 0.000 0.212 40 L C 2.802 179.747 176.870 0.125 0.000 1.071 40 L CA 2.245 57.146 54.840 0.102 0.000 0.751 40 L CB -1.655 40.475 42.059 0.119 0.000 0.889 40 L HN -0.654 7.618 8.230 0.070 0.000 0.432 41 S N -1.551 114.216 115.700 0.112 0.000 2.440 41 S HA -0.395 4.187 4.470 0.187 0.000 0.238 41 S C 2.006 176.647 174.600 0.068 0.000 1.010 41 S CA 3.400 61.671 58.200 0.118 0.000 0.972 41 S CB -0.588 62.664 63.200 0.086 0.000 0.774 41 S HN 0.051 8.417 8.310 0.093 0.000 0.501 42 D N 2.207 122.631 120.400 0.041 0.000 2.084 42 D HA -0.194 4.431 4.640 -0.025 0.000 0.199 42 D C 2.416 178.702 176.300 -0.024 0.000 0.981 42 D CA 2.956 56.952 54.000 -0.007 0.000 0.841 42 D CB 0.081 40.873 40.800 -0.014 0.000 0.997 42 D HN -0.217 8.021 8.370 0.050 0.162 0.454 43 K N 0.342 120.759 120.400 0.029 0.000 2.218 43 K HA -0.276 4.043 4.320 -0.002 0.000 0.205 43 K C 2.719 179.418 176.600 0.165 0.000 1.046 43 K CA 2.718 59.069 56.287 0.106 0.000 0.933 43 K CB -0.252 32.359 32.500 0.185 0.000 0.728 43 K HN -0.475 7.803 8.250 0.047 0.000 0.454 44 L N -3.033 118.261 121.223 0.120 0.000 2.240 44 L HA -0.212 4.205 4.340 0.130 0.000 0.211 44 L C 1.308 178.066 176.870 -0.186 0.000 1.106 44 L CA 2.081 56.975 54.840 0.091 0.000 0.793 44 L CB -0.454 41.814 42.059 0.348 0.000 0.927 44 L HN -0.079 8.162 8.230 0.115 0.058 0.446 45 K N -0.137 120.198 120.400 -0.107 0.000 2.044 45 K HA -0.222 4.005 4.320 -0.155 0.000 0.210 45 K C -0.582 175.905 176.600 -0.189 0.000 1.049 45 K CA 5.507 61.705 56.287 -0.149 0.000 0.927 45 K CB -1.772 30.662 32.500 -0.110 0.000 0.713 45 K HN 0.272 8.287 8.250 -0.044 0.209 0.443 46 P HA 0.053 4.411 4.420 -0.104 0.000 0.220 46 P C 1.078 178.363 177.300 -0.026 0.000 1.154 46 P CA 2.109 65.155 63.100 -0.089 0.000 0.830 46 P CB -0.038 31.564 31.700 -0.164 0.000 0.803 47 I N -2.359 118.210 120.570 -0.001 0.000 2.502 47 I HA -0.432 3.776 4.170 0.063 0.000 0.258 47 I C 1.318 177.230 176.117 -0.342 0.000 1.172 47 I CA 3.281 64.537 61.300 -0.072 0.000 1.430 47 I CB -0.581 37.420 38.000 0.002 0.000 1.086 47 I HN -0.677 7.511 8.210 0.065 0.062 0.440 48 A N -3.033 119.408 122.820 -0.632 0.000 2.127 48 A HA 0.172 4.278 4.320 -0.357 0.000 0.204 48 A C 0.440 177.889 177.584 -0.225 0.000 1.243 48 A CA 0.512 52.194 52.037 -0.591 0.000 0.887 48 A CB 0.422 18.797 19.000 -1.041 0.000 0.933 48 A HN -0.504 7.261 8.150 -0.546 0.057 0.479 49 E N -1.226 118.863 120.200 -0.185 0.000 2.333 49 E HA -0.240 4.057 4.350 -0.087 0.000 0.198 49 E C 1.067 177.636 176.600 -0.051 0.000 1.007 49 E CA 2.404 58.745 56.400 -0.097 0.000 0.845 49 E CB 0.380 30.026 29.700 -0.089 0.000 0.766 49 E HN -0.397 7.720 8.360 -0.223 0.110 0.507 50 A N -2.827 119.969 122.820 -0.039 0.000 2.044 50 A HA 0.019 4.336 4.320 -0.005 0.000 0.213 50 A C 0.368 177.954 177.584 0.003 0.000 1.169 50 A CA 1.777 53.810 52.037 -0.006 0.000 0.724 50 A CB 0.397 19.406 19.000 0.016 0.000 0.840 50 A HN -0.622 7.436 8.150 -0.063 0.054 0.463 51 Q N -3.614 116.191 119.800 0.008 0.000 2.233 51 Q HA 0.236 4.600 4.340 0.039 0.000 0.340 51 Q C 0.243 176.274 176.000 0.052 0.000 0.899 51 Q CA -1.612 54.221 55.803 0.050 0.000 1.139 51 Q CB -0.739 28.071 28.738 0.121 0.000 1.273 51 Q HN 0.085 8.207 8.270 -0.024 0.133 0.431 52 R N 0.951 121.458 120.500 0.012 0.000 2.115 52 R HA -0.181 4.161 4.340 0.012 0.005 0.226 52 R C 0.279 176.596 176.300 0.029 0.000 1.100 52 R CA 2.433 58.539 56.100 0.010 0.000 0.980 52 R CB -0.209 30.084 30.300 -0.012 0.000 0.875 52 R HN -0.394 7.811 8.270 -0.002 0.063 0.445 53 G N -3.097 105.720 108.800 0.029 0.000 3.393 53 G HA2 0.073 4.055 3.960 0.037 0.000 0.255 53 G HA3 0.073 4.048 3.960 0.026 0.000 0.255 53 G C -0.509 174.415 174.900 0.041 0.000 1.097 53 G CA -0.593 44.527 45.100 0.033 0.000 0.780 53 G HN 0.034 8.319 8.290 0.022 0.018 0.540 54 V N -1.174 118.771 119.914 0.052 0.000 3.431 54 V HA 0.266 4.417 4.120 0.051 0.000 0.255 54 V C -1.121 175.031 176.094 0.096 0.000 1.403 54 V CA -0.256 62.080 62.300 0.060 0.000 1.101 54 V CB 1.721 33.568 31.823 0.041 0.000 0.891 54 V HN -0.844 7.191 8.190 0.057 0.189 0.446 55 I N -0.946 119.696 120.570 0.120 0.000 2.647 55 I HA 0.172 4.620 4.170 0.133 -0.198 0.295 55 I C -1.731 174.432 176.117 0.078 0.000 1.078 55 I CA -1.651 59.741 61.300 0.153 0.000 1.048 55 I CB 4.135 42.311 38.000 0.293 0.000 1.239 55 I HN -0.343 7.831 8.210 0.109 0.102 0.421 56 N N 4.859 123.508 118.700 -0.085 0.000 2.521 56 N HA 0.156 4.738 4.740 -0.263 0.000 0.236 56 N C -1.118 174.114 175.510 -0.463 0.000 1.067 56 N CA -0.693 52.130 53.050 -0.378 0.000 0.939 56 N CB 0.207 38.250 38.487 -0.741 0.000 1.201 56 N HN 0.763 8.985 8.380 -0.076 0.112 0.511 57 F N 6.211 125.942 119.950 -0.364 0.000 2.466 57 F HA -0.010 4.534 4.527 -0.268 -0.178 0.363 57 F C -0.536 175.033 175.800 -0.385 0.000 1.109 57 F CA 0.842 58.673 58.000 -0.283 0.000 1.161 57 F CB 0.673 39.616 39.000 -0.095 0.000 1.117 57 F HN -0.242 8.099 8.300 0.068 0.000 0.539 58 G N 5.371 113.864 108.800 -0.512 0.000 2.707 58 G HA2 0.707 4.709 3.960 -0.208 0.000 0.299 58 G HA3 0.707 4.370 3.960 -0.494 0.000 0.299 58 G C -2.463 172.229 174.900 -0.346 0.000 1.442 58 G CA -0.591 44.274 45.100 -0.392 0.000 1.009 58 G HN 0.901 8.626 8.290 -0.760 0.109 0.515 59 T N 3.442 117.891 114.554 -0.175 0.000 2.909 59 T HA 0.360 4.718 4.350 -0.202 -0.129 0.289 59 T C -1.233 173.353 174.700 -0.190 0.000 1.005 59 T CA -0.842 61.166 62.100 -0.154 0.000 1.084 59 T CB 1.717 70.557 68.868 -0.046 0.000 0.975 59 T HN 0.929 8.998 8.240 -0.100 0.111 0.509 60 I N 0.701 121.108 120.570 -0.272 0.000 3.102 60 I HA 0.334 4.371 4.170 -0.223 0.000 0.310 60 I C -2.771 173.177 176.117 -0.282 0.000 1.246 60 I CA -2.201 58.865 61.300 -0.390 0.000 0.979 60 I CB 4.046 41.493 38.000 -0.921 0.000 1.267 60 I HN 0.626 8.578 8.210 -0.239 0.115 0.451 61 D N 2.948 123.257 120.400 -0.152 0.000 2.316 61 D HA 0.135 4.933 4.640 -0.030 -0.177 0.245 61 D C 0.028 176.345 176.300 0.029 0.000 1.171 61 D CA -0.714 53.266 54.000 -0.034 0.000 0.856 61 D CB 0.834 41.642 40.800 0.013 0.000 1.090 61 D HN 0.181 8.507 8.370 -0.074 0.000 0.476 62 A N 5.412 128.244 122.820 0.019 0.000 2.238 62 A HA -0.044 4.540 4.320 0.350 -0.054 0.208 62 A C 0.386 177.562 177.584 -0.681 0.000 1.177 62 A CA 1.616 53.572 52.037 -0.135 0.000 0.804 62 A CB -0.198 18.723 19.000 -0.131 0.000 0.823 62 A HN 0.630 8.738 8.150 0.004 0.045 0.482 63 K N -0.641 119.566 120.400 -0.321 0.000 2.313 63 K HA 0.091 4.354 4.320 -0.420 -0.195 0.197 63 K C 0.010 176.530 176.600 -0.134 0.000 1.061 63 K CA 1.755 57.879 56.287 -0.272 0.000 0.980 63 K CB 0.620 33.030 32.500 -0.149 0.000 0.888 63 K HN -0.470 7.944 8.250 -0.160 -0.260 0.502 64 A N -2.727 120.050 122.820 -0.072 0.000 2.070 64 A HA 0.190 4.465 4.320 -0.075 0.000 0.202 64 A C 0.599 178.155 177.584 -0.046 0.000 1.277 64 A CA 1.171 53.164 52.037 -0.074 0.000 0.872 64 A CB 0.714 19.649 19.000 -0.109 0.000 0.933 64 A HN -0.810 7.477 8.150 -0.051 -0.168 0.475 65 F N -0.271 119.651 119.950 -0.048 0.000 2.717 65 F HA 0.145 4.649 4.527 -0.039 0.000 0.295 65 F C 1.499 177.486 175.800 0.312 0.000 1.117 65 F CA -0.851 57.154 58.000 0.010 0.000 1.361 65 F CB 1.903 40.806 39.000 -0.162 0.000 1.112 65 F HN -0.276 8.113 8.300 0.149 0.000 0.594 66 G N 0.784 109.854 108.800 0.449 0.000 2.661 66 G HA2 -0.556 3.753 3.960 0.581 0.000 0.224 66 G HA3 -0.556 3.566 3.960 0.039 -0.138 0.224 66 G C 1.049 176.143 174.900 0.324 0.000 1.114 66 G CA 2.839 48.159 45.100 0.367 0.000 0.751 66 G HN -0.102 8.254 8.290 0.221 0.066 0.609 67 A N 1.244 124.258 122.820 0.323 0.000 2.032 67 A HA -0.229 4.190 4.320 0.164 0.000 0.221 67 A C 1.455 179.197 177.584 0.263 0.000 1.165 67 A CA 2.313 54.502 52.037 0.253 0.000 0.645 67 A CB -0.577 18.566 19.000 0.238 0.000 0.807 67 A HN 0.036 8.338 8.150 0.296 0.025 0.453 68 H N -3.931 115.332 119.070 0.321 0.000 2.551 68 H HA 0.010 4.654 4.556 0.146 0.000 0.266 68 H C 0.600 175.917 175.328 -0.019 0.000 0.964 68 H CA 1.515 57.725 56.048 0.270 0.000 1.180 68 H CB -0.100 29.898 29.762 0.393 0.000 1.408 68 H HN 0.637 9.221 8.280 0.812 0.183 0.563 69 A N -1.390 121.089 122.820 -0.568 0.000 1.898 69 A HA -0.189 2.718 4.320 -2.355 0.000 0.216 69 A C 0.680 177.919 177.584 -0.575 0.000 1.181 69 A CA 2.384 53.488 52.037 -1.555 0.000 0.620 69 A CB 0.245 18.246 19.000 -1.664 0.000 0.819 69 A HN 0.106 7.944 8.150 -0.164 0.213 0.442 70 G N -4.731 103.890 108.800 -0.298 0.000 3.126 70 G HA2 -0.016 3.881 3.960 -0.198 0.000 0.224 70 G HA3 -0.016 3.951 3.960 -0.136 -0.089 0.224 70 G C 0.960 175.774 174.900 -0.143 0.000 1.142 70 G CA -0.471 44.519 45.100 -0.184 0.000 0.759 70 G HN -0.541 7.615 8.290 -0.225 0.000 0.550 71 N N 0.570 119.179 118.700 -0.152 0.000 2.513 71 N HA -0.204 4.465 4.740 -0.118 0.000 0.187 71 N C 0.272 175.698 175.510 -0.139 0.000 1.056 71 N CA 2.084 55.045 53.050 -0.149 0.000 0.907 71 N CB 0.186 38.535 38.487 -0.229 0.000 0.954 71 N HN -0.230 7.885 8.380 -0.165 0.166 0.445 72 L N -11.628 109.505 121.223 -0.149 0.000 2.672 72 L HA 0.273 4.542 4.340 -0.118 0.000 0.236 72 L C -0.964 175.830 176.870 -0.127 0.000 1.092 72 L CA 0.081 54.840 54.840 -0.135 0.000 0.887 72 L CB 0.159 42.129 42.059 -0.148 0.000 1.168 72 L HN -0.452 7.587 8.230 -0.172 0.087 0.502 73 N N -4.026 114.600 118.700 -0.124 0.000 2.595 73 N HA -0.103 4.583 4.740 -0.091 0.000 0.345 73 N C -0.558 174.891 175.510 -0.101 0.000 0.571 73 N CA 0.746 53.734 53.050 -0.103 0.000 1.467 73 N CB 1.487 39.915 38.487 -0.097 0.000 1.701 73 N HN -0.656 7.480 8.380 -0.138 0.161 1.779 74 L N -0.657 120.493 121.223 -0.121 0.000 2.456 74 L HA -0.242 4.033 4.340 -0.109 0.000 0.291 74 L C 0.802 177.607 176.870 -0.107 0.000 1.299 74 L CA 1.840 56.605 54.840 -0.125 0.000 0.822 74 L CB 0.360 42.318 42.059 -0.168 0.000 1.070 74 L HN 0.159 8.308 8.230 -0.134 0.000 0.576 75 K N -2.055 118.283 120.400 -0.104 0.000 2.402 75 K HA 0.071 4.356 4.320 -0.060 0.000 0.204 75 K C -0.654 175.913 176.600 -0.055 0.000 1.056 75 K CA 0.434 56.676 56.287 -0.075 0.000 1.069 75 K CB 0.720 33.177 32.500 -0.073 0.000 0.888 75 K HN 0.539 8.714 8.250 -0.126 0.000 0.546 76 T N -4.528 109.984 114.554 -0.069 0.000 4.146 76 T HA -0.272 4.154 4.350 0.127 0.000 0.336 76 T C -0.329 174.282 174.700 -0.148 0.000 0.762 76 T CA 0.906 63.042 62.100 0.060 0.000 1.914 76 T CB -0.623 68.397 68.868 0.253 0.000 1.897 76 T HN -0.187 7.928 8.240 -0.112 0.058 0.862 77 D N -3.777 116.428 120.400 -0.325 0.000 2.213 77 D HA -0.138 4.411 4.640 -0.153 0.000 0.205 77 D C 0.159 176.134 176.300 -0.541 0.000 0.961 77 D CA 1.473 55.295 54.000 -0.295 0.000 0.853 77 D CB 0.297 40.985 40.800 -0.186 0.000 0.967 77 D HN 0.302 8.476 8.370 -0.290 0.022 0.496 78 K N -1.899 117.937 120.400 -0.941 0.000 2.533 78 K HA 0.128 3.977 4.320 -0.784 0.000 0.272 78 K C -2.658 173.174 176.600 -1.281 0.000 0.985 78 K CA -0.154 55.581 56.287 -0.920 0.000 0.876 78 K CB 1.974 34.268 32.500 -0.343 0.000 1.452 78 K HN -0.680 7.041 8.250 -0.883 0.000 0.439 79 F N -3.255 116.729 119.950 0.057 0.000 2.779 79 F HA 0.396 5.028 4.527 0.087 -0.052 0.316 79 F C -2.464 173.388 175.800 0.086 0.000 1.164 79 F CA -2.629 55.420 58.000 0.083 0.000 0.924 79 F CB 0.345 39.408 39.000 0.105 0.000 1.348 79 F HN -0.037 8.214 8.300 -0.081 0.000 0.467 80 P HA 0.006 4.706 4.420 0.433 -0.020 0.271 80 P C -2.316 175.173 177.300 0.315 0.000 1.233 80 P CA -0.034 63.271 63.100 0.341 0.000 0.789 80 P CB 0.741 32.578 31.700 0.229 0.000 0.951 81 A N -2.322 120.714 122.820 0.359 0.000 2.435 81 A HA 0.304 4.765 4.320 0.236 0.000 0.296 81 A C -2.252 175.515 177.584 0.306 0.000 1.147 81 A CA -1.841 50.358 52.037 0.271 0.000 0.775 81 A CB 3.532 22.630 19.000 0.163 0.000 1.340 81 A HN 0.198 8.464 8.150 0.427 0.140 0.427 82 F N -0.474 119.534 119.950 0.098 0.000 2.557 82 F HA 0.435 5.186 4.527 0.136 -0.142 0.316 82 F C -2.491 173.326 175.800 0.028 0.000 1.141 82 F CA -1.208 56.831 58.000 0.066 0.000 0.922 82 F CB 4.383 43.358 39.000 -0.041 0.000 1.194 82 F HN 0.168 8.641 8.300 0.288 0.000 0.443 83 A N 6.613 129.475 122.820 0.071 0.000 2.374 83 A HA 0.675 5.093 4.320 0.164 0.000 0.317 83 A C -2.343 175.336 177.584 0.159 0.000 1.094 83 A CA -1.952 50.162 52.037 0.129 0.000 0.765 83 A CB 3.509 22.523 19.000 0.025 0.000 1.268 83 A HN 1.067 8.911 8.150 -0.299 0.126 0.438 84 I N 1.659 122.317 120.570 0.146 0.000 2.555 84 I HA 0.335 4.734 4.170 0.091 -0.174 0.275 84 I C -1.215 174.901 176.117 -0.002 0.000 1.082 84 I CA -1.330 60.003 61.300 0.055 0.000 1.167 84 I CB 0.719 38.621 38.000 -0.164 0.000 1.312 84 I HN 0.489 8.832 8.210 0.106 -0.070 0.493 85 Q N 7.719 127.574 119.800 0.092 0.000 2.288 85 Q HA 0.348 4.878 4.340 -0.014 -0.198 0.258 85 Q C -0.855 175.215 176.000 0.117 0.000 0.957 85 Q CA -1.150 54.702 55.803 0.082 0.000 0.919 85 Q CB 1.783 30.632 28.738 0.186 0.000 1.185 85 Q HN 0.535 8.908 8.270 0.171 0.000 0.408 86 E N 7.891 128.158 120.200 0.112 0.000 2.115 86 E HA 0.168 4.673 4.350 0.259 0.000 0.282 86 E C -0.390 176.295 176.600 0.142 0.000 0.987 86 E CA -1.796 54.727 56.400 0.206 0.000 0.797 86 E CB 1.667 31.555 29.700 0.313 0.000 1.086 86 E HN 1.096 9.339 8.360 0.020 0.130 0.397 87 V N 0.867 120.865 119.914 0.141 0.000 3.573 87 V HA -0.024 4.157 4.120 0.101 0.000 0.270 87 V C -0.357 175.799 176.094 0.103 0.000 1.221 87 V CA 1.366 63.733 62.300 0.112 0.000 1.163 87 V CB -0.420 31.468 31.823 0.108 0.000 0.847 87 V HN 0.378 8.663 8.190 0.159 0.000 0.468 88 A N 1.058 123.950 122.820 0.120 0.000 1.963 88 A HA 0.153 4.524 4.320 0.085 0.000 0.207 88 A C 1.280 178.923 177.584 0.098 0.000 1.243 88 A CA 1.658 53.757 52.037 0.104 0.000 0.728 88 A CB 0.206 19.272 19.000 0.111 0.000 0.895 88 A HN -0.174 7.975 8.150 0.149 0.091 0.467 89 K N -3.126 117.346 120.400 0.119 0.000 2.391 89 K HA 0.031 4.401 4.320 0.084 0.000 0.197 89 K C -0.446 176.195 176.600 0.069 0.000 1.087 89 K CA -0.250 56.099 56.287 0.103 0.000 1.012 89 K CB 1.034 33.622 32.500 0.146 0.000 0.925 89 K HN -0.050 8.290 8.250 0.150 0.000 0.547 90 N N -1.874 116.865 118.700 0.064 0.000 2.862 90 N HA -0.384 4.496 4.740 0.037 -0.118 0.248 90 N C -1.920 173.569 175.510 -0.035 0.000 1.116 90 N CA 0.990 54.056 53.050 0.025 0.000 0.727 90 N CB -1.929 36.571 38.487 0.021 0.000 1.083 90 N HN -0.084 8.259 8.380 0.091 0.092 0.555 91 Q N -1.695 118.065 119.800 -0.066 0.000 2.180 91 Q HA 0.025 4.198 4.340 -0.278 0.000 0.241 91 Q C -1.407 174.337 176.000 -0.427 0.000 0.970 91 Q CA -0.923 54.697 55.803 -0.306 0.000 0.919 91 Q CB 2.105 30.588 28.738 -0.425 0.000 1.222 91 Q HN -0.526 7.738 8.270 0.023 0.019 0.482 92 K N 0.754 120.742 120.400 -0.688 0.000 2.705 92 K HA 0.465 4.874 4.320 -0.331 -0.288 0.238 92 K C -1.362 174.918 176.600 -0.534 0.000 0.996 92 K CA -0.890 55.117 56.287 -0.468 0.000 1.007 92 K CB 0.572 32.928 32.500 -0.240 0.000 1.206 92 K HN 0.137 7.893 8.250 -0.824 0.000 0.488 93 F N 2.778 122.678 119.950 -0.083 0.000 2.395 93 F HA 0.356 4.917 4.527 0.057 0.000 0.347 93 F C -2.263 173.590 175.800 0.088 0.000 1.157 93 F CA -2.403 55.587 58.000 -0.016 0.000 1.272 93 F CB -1.085 37.829 39.000 -0.144 0.000 1.607 93 F HN 0.389 8.527 8.300 -0.329 -0.036 0.571 94 P HA -0.042 4.581 4.420 0.235 -0.063 0.289 94 P C -1.702 175.606 177.300 0.013 0.000 1.299 94 P CA -1.081 62.105 63.100 0.144 0.000 0.766 94 P CB 1.229 32.953 31.700 0.041 0.000 1.226 95 F N -0.248 119.559 119.950 -0.238 0.000 2.509 95 F HA 0.146 4.124 4.527 -0.914 0.000 0.334 95 F C -0.451 175.218 175.800 -0.218 0.000 1.060 95 F CA -0.923 56.776 58.000 -0.501 0.000 0.997 95 F CB 3.168 41.861 39.000 -0.512 0.000 1.271 95 F HN 0.550 8.853 8.300 0.185 0.108 0.488 96 D N 0.566 120.482 120.400 -0.805 0.000 2.358 96 D HA 0.079 4.562 4.640 -0.262 0.000 0.244 96 D C -0.123 176.130 176.300 -0.077 0.000 1.163 96 D CA 0.603 54.361 54.000 -0.403 0.000 0.945 96 D CB 0.814 41.307 40.800 -0.510 0.000 1.152 96 D HN 0.150 7.203 8.370 -2.193 0.000 0.451 97 Q N -2.002 117.749 119.800 -0.081 0.000 2.165 97 Q HA 0.063 4.423 4.340 0.033 0.000 0.245 97 Q C -1.364 174.607 176.000 -0.050 0.000 0.841 97 Q CA 0.119 55.893 55.803 -0.049 0.000 1.078 97 Q CB 0.463 29.111 28.738 -0.151 0.000 1.169 97 Q HN 0.284 8.480 8.270 -0.123 0.000 0.475 98 E N -6.405 113.773 120.200 -0.036 0.000 2.904 98 E HA 0.089 4.433 4.350 -0.010 0.000 0.162 98 E C -0.745 175.850 176.600 -0.009 0.000 0.909 98 E CA 0.081 56.466 56.400 -0.025 0.000 1.368 98 E CB -0.109 29.562 29.700 -0.048 0.000 1.007 98 E HN -0.331 7.925 8.360 -0.052 0.073 0.451 99 K N -0.029 120.383 120.400 0.019 0.000 2.324 99 K HA 0.028 4.358 4.320 0.016 0.000 0.222 99 K C -0.810 175.864 176.600 0.124 0.000 1.107 99 K CA 0.571 56.883 56.287 0.042 0.000 0.873 99 K CB 1.251 33.728 32.500 -0.038 0.000 1.270 99 K HN -0.297 7.979 8.250 0.045 0.000 0.456 100 E N -1.871 118.476 120.200 0.246 0.000 4.441 100 E HA -0.035 4.399 4.350 0.139 0.000 0.383 100 E C -1.986 174.732 176.600 0.198 0.000 1.081 100 E CA 0.261 56.777 56.400 0.194 0.000 0.818 100 E CB 0.893 30.672 29.700 0.132 0.000 1.187 100 E HN -0.400 8.192 8.360 0.386 0.000 0.574 101 I N 8.202 128.812 120.570 0.068 0.000 2.316 101 I HA 0.123 4.010 4.170 -0.473 0.000 0.286 101 I C -1.068 174.995 176.117 -0.089 0.000 1.107 101 I CA -0.407 60.809 61.300 -0.140 0.000 1.219 101 I CB -0.236 37.733 38.000 -0.051 0.000 1.455 101 I HN 0.356 8.621 8.210 0.092 0.000 0.498 102 T N 6.689 121.171 114.554 -0.120 0.000 2.708 102 T HA 0.246 4.614 4.350 0.029 0.000 0.256 102 T C -0.386 174.312 174.700 -0.003 0.000 0.946 102 T CA -2.089 60.004 62.100 -0.011 0.000 1.039 102 T CB 1.385 70.273 68.868 0.034 0.000 1.557 102 T HN -0.496 7.618 8.240 -0.209 0.000 0.576 103 F N 1.439 121.350 119.950 -0.065 0.000 2.135 103 F HA 0.026 4.507 4.527 -0.077 0.000 0.280 103 F C 0.980 176.745 175.800 -0.058 0.000 1.109 103 F CA 2.384 60.347 58.000 -0.063 0.000 1.163 103 F CB 0.618 39.593 39.000 -0.040 0.000 1.062 103 F HN -0.111 8.325 8.300 0.227 0.000 0.496 104 E N 0.321 120.013 120.200 -0.846 0.000 2.236 104 E HA -0.369 3.204 4.350 -1.295 0.000 0.205 104 E C 2.261 178.635 176.600 -0.377 0.000 1.028 104 E CA 4.088 60.015 56.400 -0.789 0.000 0.827 104 E CB -0.829 28.701 29.700 -0.284 0.000 0.735 104 E HN 0.540 8.793 8.360 -0.178 0.000 0.470 105 A N -2.093 120.596 122.820 -0.218 0.000 1.929 105 A HA -0.136 4.200 4.320 0.025 0.000 0.216 105 A C 2.182 179.681 177.584 -0.141 0.000 1.176 105 A CA 2.748 54.737 52.037 -0.079 0.000 0.628 105 A CB -0.512 18.473 19.000 -0.025 0.000 0.816 105 A HN 0.261 8.265 8.150 -0.190 0.032 0.444 106 I N -1.016 119.342 120.570 -0.353 0.000 2.429 106 I HA -0.274 3.585 4.170 -0.519 0.000 0.247 106 I C 1.530 177.539 176.117 -0.181 0.000 1.099 106 I CA 1.101 62.142 61.300 -0.431 0.000 1.422 106 I CB -0.572 37.088 38.000 -0.567 0.000 1.112 106 I HN 0.057 7.959 8.210 -0.337 0.106 0.430 107 K N 0.883 121.144 120.400 -0.232 0.000 2.044 107 K HA -0.298 3.997 4.320 -0.043 0.000 0.210 107 K C 2.303 178.830 176.600 -0.122 0.000 1.049 107 K CA 3.186 59.362 56.287 -0.185 0.000 0.927 107 K CB -1.427 30.794 32.500 -0.466 0.000 0.713 107 K HN 0.628 8.563 8.250 -0.329 0.118 0.443 108 A N -1.081 121.639 122.820 -0.166 0.000 1.873 108 A HA -0.257 4.011 4.320 -0.087 0.000 0.215 108 A C 1.223 178.833 177.584 0.043 0.000 1.186 108 A CA 2.609 54.602 52.037 -0.072 0.000 0.616 108 A CB -0.611 18.338 19.000 -0.085 0.000 0.823 108 A HN -0.542 7.334 8.150 -0.273 0.111 0.442 109 F N 0.548 120.486 119.950 -0.021 0.000 2.011 109 F HA -0.354 4.379 4.527 0.078 -0.160 0.296 109 F C 2.004 177.860 175.800 0.094 0.000 1.144 109 F CA 3.274 61.318 58.000 0.074 0.000 1.185 109 F CB 0.237 39.362 39.000 0.208 0.000 0.961 109 F HN -0.711 7.607 8.300 0.207 0.107 0.485 110 V N -4.239 115.979 119.914 0.508 0.000 2.317 110 V HA -0.688 3.871 4.120 0.732 0.000 0.251 110 V C 1.594 177.860 176.094 0.287 0.000 1.065 110 V CA 4.019 66.626 62.300 0.512 0.000 1.049 110 V CB -0.562 31.506 31.823 0.408 0.000 0.651 110 V HN 0.464 8.821 8.190 0.444 0.099 0.450 111 D N -0.051 120.413 120.400 0.107 0.000 2.123 111 D HA -0.369 4.254 4.640 -0.028 0.000 0.196 111 D C 1.809 178.056 176.300 -0.089 0.000 0.992 111 D CA 4.266 58.258 54.000 -0.014 0.000 0.833 111 D CB -0.201 40.580 40.800 -0.031 0.000 0.954 111 D HN -0.339 8.011 8.370 0.110 0.086 0.455 112 D N -2.135 118.204 120.400 -0.102 0.000 2.348 112 D HA -0.225 4.323 4.640 -0.154 0.000 0.216 112 D C 1.382 177.556 176.300 -0.211 0.000 0.970 112 D CA 2.376 56.271 54.000 -0.174 0.000 0.889 112 D CB 0.083 40.755 40.800 -0.213 0.000 0.912 112 D HN 0.251 8.463 8.370 -0.071 0.115 0.524 113 F N 1.340 121.104 119.950 -0.310 0.000 2.104 113 F HA -0.100 4.176 4.527 -0.537 -0.071 0.288 113 F C 0.947 176.563 175.800 -0.307 0.000 1.107 113 F CA 2.624 60.390 58.000 -0.389 0.000 1.208 113 F CB 0.203 39.059 39.000 -0.240 0.000 1.033 113 F HN -0.579 7.513 8.300 0.003 0.210 0.478 114 V N -0.170 119.016 119.914 -1.214 0.000 2.287 114 V HA -0.578 2.596 4.120 -1.576 0.000 0.248 114 V C 1.914 177.692 176.094 -0.527 0.000 1.053 114 V CA 3.484 65.117 62.300 -1.113 0.000 1.027 114 V CB -0.625 30.802 31.823 -0.659 0.000 0.646 114 V HN 0.281 8.024 8.190 -0.745 0.000 0.447 115 A N -2.440 120.173 122.820 -0.344 0.000 1.948 115 A HA -0.161 4.046 4.320 -0.187 0.000 0.220 115 A C 0.609 178.069 177.584 -0.206 0.000 1.177 115 A CA 1.772 53.678 52.037 -0.219 0.000 0.636 115 A CB 0.310 19.213 19.000 -0.161 0.000 0.815 115 A HN -0.244 7.713 8.150 -0.321 0.000 0.449 116 G N -5.498 103.157 108.800 -0.243 0.000 2.189 116 G HA2 -0.206 3.621 3.960 -0.221 0.000 0.113 116 G HA3 -0.206 3.665 3.960 -0.148 0.000 0.113 116 G C -0.197 174.608 174.900 -0.159 0.000 1.038 116 G CA -0.290 44.694 45.100 -0.192 0.000 0.704 116 G HN -0.809 7.199 8.290 -0.292 0.107 0.490 117 K N -0.310 119.979 120.400 -0.185 0.000 2.287 117 K HA 0.136 4.384 4.320 -0.120 0.000 0.199 117 K C 0.371 176.867 176.600 -0.173 0.000 1.061 117 K CA 0.247 56.440 56.287 -0.157 0.000 0.976 117 K CB 1.612 34.017 32.500 -0.159 0.000 0.898 117 K HN 0.337 8.360 8.250 -0.221 0.094 0.492 118 I N 0.301 120.724 120.570 -0.245 0.000 2.612 118 I HA -0.101 3.962 4.170 -0.177 0.000 0.295 118 I C -1.248 174.758 176.117 -0.186 0.000 1.011 118 I CA 0.472 61.628 61.300 -0.241 0.000 1.326 118 I CB 0.920 38.708 38.000 -0.352 0.000 1.427 118 I HN -0.354 7.604 8.210 -0.270 0.090 0.537 119 E N 2.733 122.986 120.200 0.089 0.000 2.458 119 E HA 0.319 4.984 4.350 0.524 0.000 0.278 119 E C -2.422 174.464 176.600 0.477 0.000 1.004 119 E CA -3.305 53.302 56.400 0.346 0.000 0.823 119 E CB 2.585 32.382 29.700 0.163 0.000 1.396 119 E HN -0.069 8.350 8.360 0.098 0.000 0.463 120 P HA 0.016 4.430 4.420 -0.011 0.000 0.266 120 P C -1.088 176.264 177.300 0.088 0.000 1.193 120 P CA 0.626 63.792 63.100 0.110 0.000 0.770 120 P CB 0.481 32.209 31.700 0.047 0.000 0.836 121 S N 2.644 118.368 115.700 0.039 0.000 2.641 121 S HA -0.053 4.442 4.470 0.042 0.000 0.239 121 S C 0.000 174.601 174.600 0.000 0.000 1.081 121 S CA 1.460 59.678 58.200 0.030 0.000 0.904 121 S CB 0.783 64.002 63.200 0.032 0.000 0.803 121 S HN 0.621 8.929 8.310 -0.002 0.000 0.510 122 I N -3.010 117.548 120.570 -0.020 0.000 4.338 122 I HA 0.049 4.208 4.170 -0.019 0.000 0.315 122 I C -0.051 176.046 176.117 -0.033 0.000 1.262 122 I CA -0.160 61.123 61.300 -0.028 0.000 1.298 122 I CB 0.033 38.011 38.000 -0.038 0.000 1.257 122 I HN -0.194 7.996 8.210 -0.032 0.000 0.444 123 K N 1.743 122.114 120.400 -0.049 0.000 2.256 123 K HA -0.220 4.068 4.320 -0.054 0.000 0.255 123 K C -0.281 176.301 176.600 -0.030 0.000 1.012 123 K CA 0.952 57.207 56.287 -0.053 0.000 0.841 123 K CB 0.281 32.729 32.500 -0.087 0.000 1.025 123 K HN -0.522 7.692 8.250 -0.060 0.000 0.527 124 S N -1.867 113.817 115.700 -0.026 0.000 3.373 124 S HA -0.265 4.200 4.470 -0.009 0.000 0.728 124 S C -1.552 173.042 174.600 -0.010 0.000 0.612 124 S CA 0.928 59.121 58.200 -0.011 0.000 1.473 124 S CB -0.114 63.085 63.200 -0.001 0.000 0.990 124 S HN 0.259 8.549 8.310 -0.034 0.000 0.936 125 E N 4.322 124.516 120.200 -0.010 0.000 2.759 125 E HA 0.280 4.626 4.350 -0.007 0.000 0.318 125 E C -2.159 174.438 176.600 -0.006 0.000 1.093 125 E CA -1.528 54.866 56.400 -0.009 0.000 0.762 125 E CB 0.984 30.676 29.700 -0.013 0.000 1.543 125 E HN -0.247 8.107 8.360 -0.010 0.000 0.381 126 P HA 0.203 4.623 4.420 -0.001 0.000 0.276 126 P C -1.744 175.555 177.300 -0.002 0.000 1.252 126 P CA -0.472 62.627 63.100 -0.001 0.000 0.802 126 P CB 1.211 32.912 31.700 0.001 0.000 1.035 127 I N 0.758 121.327 120.570 -0.001 0.000 2.442 127 I HA 0.308 4.477 4.170 -0.002 0.000 0.279 127 I C -1.563 174.554 176.117 -0.000 0.000 1.081 127 I CA -3.295 58.004 61.300 -0.001 0.000 1.197 127 I CB -1.311 36.688 38.000 -0.001 0.000 1.394 127 I HN 0.108 8.318 8.210 0.000 0.000 0.488 128 P HA 0.001 4.421 4.420 0.001 0.000 0.295 128 P C -0.207 177.093 177.300 0.000 0.000 1.300 128 P CA -0.370 62.730 63.100 0.000 0.000 0.801 128 P CB 0.953 32.653 31.700 0.000 0.000 1.420 129 E N -3.648 116.552 120.200 0.000 0.000 7.414 129 E HA -0.323 4.028 4.350 0.000 0.000 0.232 129 E C -0.491 176.109 176.600 0.001 0.000 1.440 129 E CA 0.733 57.133 56.400 0.000 0.000 2.488 129 E CB -0.110 29.590 29.700 -0.000 0.000 1.608 129 E HN -0.004 8.356 8.360 0.001 0.000 0.478 130 K N -3.099 117.301 120.400 0.001 0.000 2.228 130 K HA -0.329 3.992 4.320 0.001 0.000 0.205 130 K C 0.254 176.855 176.600 0.002 0.000 1.045 130 K CA 1.727 58.015 56.287 0.001 0.000 0.931 130 K CB -0.408 32.093 32.500 0.001 0.000 0.727 130 K HN 0.070 8.321 8.250 0.001 0.000 0.458 131 Q N -0.693 119.108 119.800 0.001 0.000 2.212 131 Q HA 0.061 4.402 4.340 0.002 0.000 0.238 131 Q C -1.679 174.322 176.000 0.002 0.000 0.955 131 Q CA -0.568 55.236 55.803 0.002 0.000 0.906 131 Q CB 1.178 29.917 28.738 0.001 0.000 1.215 131 Q HN -0.464 7.757 8.270 0.001 0.050 0.478 132 E N -1.903 118.299 120.200 0.003 0.000 8.951 132 E HA -0.354 3.999 4.350 0.004 0.000 0.467 132 E C -0.788 175.814 176.600 0.004 0.000 1.277 132 E CA 0.565 56.968 56.400 0.003 0.000 2.218 132 E CB 0.270 29.972 29.700 0.003 0.000 1.018 132 E HN 0.050 8.411 8.360 0.003 0.000 0.336 133 G N 0.000 108.803 108.800 0.004 0.000 5.446 133 G HA2 0.000 nan 3.960 nan 0.000 0.244 133 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 133 G CA 0.000 45.102 45.100 0.004 0.000 0.502 133 G HN 0.000 8.293 8.290 0.005 0.000 0.925