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 3n1f_1_B DATA FIRST_RESID 44 DATA SEQUENCE LVPLAYKQFS PNVPEKTLGA SGRYEGKIAR SSERFKELTP NYNPDIIFKD DATA SEQUENCE EENTGADRLM TQRCKDRLNS LAISVMNQWP GVKLRVTEGW DEDGHHSEES DATA SEQUENCE LHYEGRAVDI TTSDRDRNKY GLLARLAVEA GFDWVYYESK AHVHCSVKSE 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 44 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 44 L C 0.000 176.871 176.870 0.001 0.000 1.165 44 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 44 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 45 V N 2.944 122.863 119.914 0.009 0.000 2.350 45 V HA 0.334 4.469 4.120 0.025 0.000 0.276 45 V C -1.857 174.258 176.094 0.035 0.000 1.028 45 V CA -2.134 60.178 62.300 0.021 0.000 0.860 45 V CB 1.406 33.238 31.823 0.015 0.000 0.990 45 V HN 0.250 8.443 8.190 0.005 0.000 0.453 46 P HA -0.024 4.539 4.420 0.073 -0.100 0.272 46 P C 0.112 177.465 177.300 0.089 0.000 1.223 46 P CA -0.467 62.681 63.100 0.080 0.000 0.784 46 P CB 0.392 32.158 31.700 0.109 0.000 0.923 47 L N 2.053 123.341 121.223 0.107 0.000 2.439 47 L HA 0.015 4.355 4.340 0.001 0.000 0.269 47 L C -0.613 176.415 176.870 0.264 0.000 1.179 47 L CA -0.538 54.391 54.840 0.147 0.000 0.828 47 L CB 0.268 42.422 42.059 0.159 0.000 1.106 47 L HN 0.064 nan 8.230 nan 0.000 0.467 48 A N 1.225 124.150 122.820 0.174 0.000 2.304 48 A HA 0.121 4.550 4.320 0.181 0.000 0.271 48 A C -1.165 176.443 177.584 0.040 0.000 1.091 48 A CA -0.771 51.348 52.037 0.137 0.000 0.812 48 A CB 1.123 20.147 19.000 0.040 0.000 1.056 48 A HN -0.070 8.454 8.150 0.100 -0.314 0.489 49 Y N 1.872 121.923 120.300 -0.416 0.000 2.810 49 Y HA -0.478 2.968 4.550 -1.839 0.000 0.332 49 Y C 0.480 176.158 175.900 -0.370 0.000 1.243 49 Y CA 1.056 58.624 58.100 -0.886 0.000 1.537 49 Y CB -0.185 37.881 38.460 -0.657 0.000 1.265 49 Y HN 0.088 8.332 8.280 -0.060 0.000 0.572 50 K N 0.279 120.240 120.400 -0.732 0.000 3.547 50 K HA -0.519 3.731 4.320 -0.300 -0.110 0.309 50 K C -1.193 175.455 176.600 0.081 0.000 1.324 50 K CA 1.287 57.350 56.287 -0.372 0.000 0.988 50 K CB -2.808 29.367 32.500 -0.540 0.000 1.261 50 K HN 0.482 8.280 8.250 -0.753 0.000 0.444 51 Q N -0.925 118.886 119.800 0.018 0.000 2.373 51 Q HA -0.131 4.106 4.340 -0.172 0.000 0.255 51 Q C -1.441 174.637 176.000 0.129 0.000 0.980 51 Q CA 0.724 56.513 55.803 -0.024 0.000 0.882 51 Q CB 1.113 29.821 28.738 -0.051 0.000 1.249 51 Q HN -0.490 7.683 8.270 -0.037 0.075 0.438 52 F N -1.225 118.710 119.950 -0.024 0.000 2.576 52 F HA 1.136 5.685 4.527 -0.303 -0.204 0.313 52 F C -1.406 174.275 175.800 -0.198 0.000 1.078 52 F CA -3.235 54.615 58.000 -0.250 0.000 0.921 52 F CB 3.583 42.308 39.000 -0.457 0.000 1.232 52 F HN -0.220 7.556 8.300 -0.873 0.000 0.459 53 S N 0.160 115.768 115.700 -0.154 0.000 2.572 53 S HA 0.506 4.986 4.470 0.016 0.000 0.274 53 S C -2.479 172.134 174.600 0.022 0.000 1.150 53 S CA -3.755 54.421 58.200 -0.040 0.000 0.944 53 S CB 2.449 65.622 63.200 -0.044 0.000 1.071 53 S HN 0.636 8.744 8.310 -0.335 0.000 0.479 54 P HA 0.093 4.585 4.420 0.120 0.000 0.273 54 P C -0.977 176.518 177.300 0.325 0.000 1.250 54 P CA -0.188 63.034 63.100 0.203 0.000 0.793 54 P CB 1.275 33.101 31.700 0.210 0.000 1.011 55 N N 0.753 119.587 118.700 0.223 0.000 3.243 55 N HA -0.111 4.785 4.740 0.260 0.000 0.310 55 N C -1.042 174.712 175.510 0.407 0.000 1.313 55 N CA -0.352 52.853 53.050 0.258 0.000 1.204 55 N CB -0.985 37.535 38.487 0.056 0.000 1.483 55 N HN 0.198 8.667 8.380 0.149 0.000 0.553 56 V N -3.324 116.901 119.914 0.518 0.000 3.206 56 V HA 0.695 4.964 4.120 0.249 0.000 0.305 56 V C -2.864 173.342 176.094 0.187 0.000 1.257 56 V CA -3.986 58.490 62.300 0.294 0.000 1.057 56 V CB 2.250 34.175 31.823 0.171 0.000 1.075 56 V HN -0.416 8.098 8.190 0.660 0.072 0.443 57 P HA 0.035 4.192 4.420 -0.439 0.000 0.269 57 P C 0.063 176.979 177.300 -0.640 0.000 1.209 57 P CA -0.304 62.588 63.100 -0.346 0.000 0.776 57 P CB 0.650 32.186 31.700 -0.273 0.000 0.876 58 E N 4.097 123.473 120.200 -1.372 0.000 2.086 58 E HA -0.440 2.331 4.350 -2.631 0.000 0.200 58 E C 1.003 177.165 176.600 -0.730 0.000 1.012 58 E CA 4.027 59.338 56.400 -1.815 0.000 0.812 58 E CB 0.071 28.633 29.700 -1.896 0.000 0.743 58 E HN 0.532 8.011 8.360 -1.468 0.000 0.453 59 K N -4.382 115.727 120.400 -0.486 0.000 2.684 59 K HA 0.045 4.394 4.320 -0.207 -0.153 0.215 59 K C -0.311 176.193 176.600 -0.160 0.000 1.073 59 K CA -0.668 55.471 56.287 -0.246 0.000 1.197 59 K CB -0.705 31.689 32.500 -0.176 0.000 0.955 59 K HN -0.147 7.801 8.250 -0.503 0.000 0.473 60 T N -3.959 110.493 114.554 -0.168 0.000 2.936 60 T HA 0.186 4.493 4.350 -0.071 0.000 0.282 60 T C 1.025 175.698 174.700 -0.044 0.000 1.003 60 T CA -2.392 59.656 62.100 -0.087 0.000 1.005 60 T CB 2.426 71.249 68.868 -0.074 0.000 1.097 60 T HN -0.623 7.401 8.240 -0.228 0.080 0.532 61 L N -0.295 120.918 121.223 -0.017 0.000 2.131 61 L HA -0.276 4.063 4.340 -0.002 0.000 0.210 61 L C 1.749 178.631 176.870 0.019 0.000 1.092 61 L CA 2.379 57.219 54.840 0.001 0.000 0.759 61 L CB -0.631 41.430 42.059 0.004 0.000 0.903 61 L HN 0.307 8.527 8.230 -0.017 0.000 0.435 62 G N -5.311 103.507 108.800 0.030 0.000 2.598 62 G HA2 -0.132 3.861 3.960 0.054 0.000 0.215 62 G HA3 -0.132 3.867 3.960 0.065 0.000 0.215 62 G C -0.877 174.078 174.900 0.091 0.000 1.131 62 G CA 0.169 45.304 45.100 0.058 0.000 0.785 62 G HN -0.007 8.297 8.290 0.023 0.000 0.539 63 A N -0.767 122.097 122.820 0.073 0.000 3.132 63 A HA 0.425 4.989 4.320 0.203 -0.123 0.202 63 A C -0.491 177.142 177.584 0.082 0.000 1.689 63 A CA -0.873 51.238 52.037 0.124 0.000 1.770 63 A CB 1.206 20.245 19.000 0.066 0.000 1.510 63 A HN -0.481 7.520 8.150 0.031 0.168 0.470 64 S N -1.458 114.255 115.700 0.021 0.000 2.535 64 S HA 0.119 4.634 4.470 0.075 0.000 0.214 64 S C 0.139 174.738 174.600 -0.001 0.000 0.980 64 S CA -0.167 58.055 58.200 0.038 0.000 0.907 64 S CB 0.881 64.115 63.200 0.057 0.000 0.790 64 S HN -0.083 8.185 8.310 -0.069 0.000 0.510 65 G N 1.527 110.307 108.800 -0.033 0.000 2.829 65 G HA2 -0.382 3.635 3.960 -0.030 0.000 0.628 65 G HA3 -0.382 3.573 3.960 -0.008 0.000 0.628 65 G C -0.920 173.966 174.900 -0.023 0.000 1.412 65 G CA -0.474 44.611 45.100 -0.025 0.000 0.864 65 G HN -0.666 7.552 8.290 -0.054 0.040 0.544 66 R N 0.358 120.854 120.500 -0.006 0.000 2.694 66 R HA 0.127 4.467 4.340 0.001 0.000 0.268 66 R C -0.760 175.585 176.300 0.074 0.000 1.061 66 R CA -0.478 55.636 56.100 0.023 0.000 1.133 66 R CB 0.675 30.989 30.300 0.023 0.000 1.020 66 R HN 0.023 nan 8.270 nan 0.000 0.475 67 Y N 3.068 123.349 120.300 -0.033 0.000 2.620 67 Y HA -0.173 4.535 4.550 0.003 -0.156 0.330 67 Y C -0.343 175.565 175.900 0.014 0.000 1.186 67 Y CA 0.261 58.359 58.100 -0.003 0.000 1.467 67 Y CB 0.233 38.694 38.460 0.002 0.000 1.262 67 Y HN 0.438 8.844 8.280 0.209 0.000 0.550 68 E N 7.154 127.141 120.200 -0.355 0.000 2.498 68 E HA 0.121 4.369 4.350 -0.169 0.000 0.203 68 E C -1.033 175.309 176.600 -0.430 0.000 1.013 68 E CA -0.370 55.860 56.400 -0.283 0.000 0.927 68 E CB 1.053 30.663 29.700 -0.150 0.000 1.012 68 E HN 0.446 8.941 8.360 -0.423 -0.389 0.482 69 G N -0.461 107.734 108.800 -1.009 0.000 2.697 69 G HA2 -0.286 3.259 3.960 -0.692 0.000 0.684 69 G HA3 -0.286 3.485 3.960 -0.316 0.000 0.684 69 G C -1.917 172.738 174.900 -0.409 0.000 1.274 69 G CA -0.683 44.010 45.100 -0.677 0.000 0.806 69 G HN -0.822 6.501 8.290 -1.810 -0.119 0.644 70 K N 2.563 122.958 120.400 -0.009 0.000 2.489 70 K HA -0.218 4.298 4.320 0.326 0.000 0.278 70 K C -0.187 176.511 176.600 0.163 0.000 1.000 70 K CA 0.794 57.203 56.287 0.202 0.000 1.012 70 K CB 0.634 33.243 32.500 0.181 0.000 0.903 70 K HN -0.065 8.263 8.250 0.129 0.000 0.485 71 I N 7.228 127.978 120.570 0.301 0.000 2.297 71 I HA 0.102 4.412 4.170 0.233 0.000 0.291 71 I C -1.607 174.800 176.117 0.485 0.000 1.033 71 I CA -0.632 60.882 61.300 0.356 0.000 1.253 71 I CB 0.340 38.574 38.000 0.390 0.000 1.396 71 I HN 0.066 8.513 8.210 0.395 0.000 0.476 72 A N 6.685 129.666 122.820 0.268 0.000 2.279 72 A HA 0.283 4.780 4.320 0.296 0.000 0.303 72 A C 0.234 177.817 177.584 -0.001 0.000 1.108 72 A CA -1.299 50.855 52.037 0.194 0.000 0.830 72 A CB 1.779 20.815 19.000 0.059 0.000 1.106 72 A HN 0.461 8.721 8.150 0.184 0.000 0.493 73 R N 1.700 122.073 120.500 -0.211 0.000 2.105 73 R HA -0.333 2.591 4.340 -2.360 0.000 0.239 73 R C 0.782 176.711 176.300 -0.618 0.000 1.135 73 R CA 2.733 58.230 56.100 -1.005 0.000 0.967 73 R CB -0.020 29.931 30.300 -0.581 0.000 0.861 73 R HN 0.784 9.046 8.270 -0.014 0.000 0.442 74 S N -3.268 112.288 115.700 -0.239 0.000 2.603 74 S HA -0.115 4.283 4.470 -0.119 0.000 0.229 74 S C 0.027 174.604 174.600 -0.038 0.000 0.972 74 S CA 0.512 58.644 58.200 -0.113 0.000 0.935 74 S CB 0.016 63.179 63.200 -0.062 0.000 0.769 74 S HN -0.292 7.899 8.310 -0.171 0.016 0.536 75 S N 1.572 117.269 115.700 -0.006 0.000 2.690 75 S HA 0.123 4.613 4.470 0.034 0.000 0.291 75 S C 1.052 175.708 174.600 0.093 0.000 1.138 75 S CA -1.089 57.144 58.200 0.053 0.000 1.013 75 S CB 2.617 65.862 63.200 0.075 0.000 1.053 75 S HN -0.508 7.704 8.310 -0.034 0.078 0.539 76 E N 2.150 122.386 120.200 0.061 0.000 2.110 76 E HA -0.288 4.092 4.350 0.050 0.000 0.193 76 E C 2.315 178.944 176.600 0.049 0.000 0.988 76 E CA 3.156 59.585 56.400 0.049 0.000 0.804 76 E CB -0.255 29.460 29.700 0.025 0.000 0.745 76 E HN 0.615 9.002 8.360 0.046 0.000 0.458 77 R N -1.949 118.584 120.500 0.055 0.000 2.148 77 R HA -0.248 4.094 4.340 0.004 0.000 0.227 77 R C 1.592 177.906 176.300 0.022 0.000 1.103 77 R CA 2.387 58.506 56.100 0.032 0.000 0.983 77 R CB -0.530 29.794 30.300 0.039 0.000 0.874 77 R HN 0.073 8.379 8.270 0.060 0.000 0.451 78 F N -0.864 119.029 119.950 -0.094 0.000 2.216 78 F HA -0.226 4.144 4.527 -0.262 0.000 0.300 78 F C 1.044 176.732 175.800 -0.187 0.000 1.085 78 F CA 2.624 60.508 58.000 -0.192 0.000 1.326 78 F CB 0.313 39.200 39.000 -0.189 0.000 1.027 78 F HN -0.675 7.632 8.300 0.220 0.125 0.497 79 K N -0.576 119.785 120.400 -0.066 0.000 2.280 79 K HA -0.262 3.950 4.320 -0.181 0.000 0.202 79 K C 1.980 178.454 176.600 -0.210 0.000 1.047 79 K CA 2.021 58.226 56.287 -0.138 0.000 0.942 79 K CB -0.815 31.670 32.500 -0.025 0.000 0.739 79 K HN -0.290 7.879 8.250 0.055 0.114 0.457 80 E N -1.651 118.433 120.200 -0.192 0.000 2.435 80 E HA -0.086 4.265 4.350 0.001 0.000 0.195 80 E C -0.850 175.615 176.600 -0.225 0.000 1.029 80 E CA -0.328 55.973 56.400 -0.165 0.000 0.865 80 E CB 0.359 29.997 29.700 -0.104 0.000 0.833 80 E HN 0.022 nan 8.360 nan 0.000 0.510 81 L N 0.413 121.411 121.223 -0.375 0.000 2.331 81 L HA -0.014 4.159 4.340 -0.279 0.000 0.278 81 L C -0.339 176.290 176.870 -0.402 0.000 1.106 81 L CA 0.037 54.631 54.840 -0.409 0.000 0.824 81 L CB 0.505 42.196 42.059 -0.613 0.000 1.142 81 L HN -0.641 7.163 8.230 -0.477 0.140 0.443 82 T N 1.401 115.800 114.554 -0.258 0.000 2.916 82 T HA 0.466 4.674 4.350 -0.236 0.000 0.292 82 T C -2.261 172.333 174.700 -0.176 0.000 1.055 82 T CA -3.537 58.442 62.100 -0.202 0.000 1.009 82 T CB 0.889 69.684 68.868 -0.122 0.000 1.118 82 T HN -0.072 8.044 8.240 -0.207 0.000 0.497 83 P HA -0.007 4.407 4.420 -0.302 -0.176 0.280 83 P C -1.390 175.761 177.300 -0.248 0.000 1.244 83 P CA -1.003 61.936 63.100 -0.269 0.000 0.784 83 P CB 0.697 32.193 31.700 -0.339 0.000 0.913 84 N N 2.099 120.599 118.700 -0.333 0.000 2.411 84 N HA 0.040 4.740 4.740 -0.067 0.000 0.259 84 N C -0.478 174.802 175.510 -0.383 0.000 1.103 84 N CA -0.641 52.289 53.050 -0.199 0.000 0.954 84 N CB 0.849 39.331 38.487 -0.010 0.000 1.085 84 N HN 0.197 8.241 8.380 -0.376 0.110 0.485 85 Y N 5.285 125.563 120.300 -0.036 0.000 2.708 85 Y HA 0.082 4.606 4.550 -0.043 0.000 0.287 85 Y C 0.405 176.356 175.900 0.086 0.000 1.145 85 Y CA -0.683 57.414 58.100 -0.006 0.000 1.249 85 Y CB 0.108 38.554 38.460 -0.023 0.000 1.152 85 Y HN 0.312 8.665 8.280 0.122 0.000 0.532 86 N N 3.721 122.564 118.700 0.238 0.000 2.440 86 N HA 0.097 4.838 4.740 0.001 0.000 0.265 86 N C -1.223 174.414 175.510 0.211 0.000 1.239 86 N CA -2.105 51.067 53.050 0.203 0.000 0.909 86 N CB 0.650 39.248 38.487 0.184 0.000 1.066 86 N HN 0.066 nan 8.380 nan 0.000 0.474 87 P HA -0.130 nan 4.420 nan 0.000 0.225 87 P C 0.283 177.645 177.300 0.103 0.000 1.148 87 P CA 1.241 64.421 63.100 0.133 0.000 0.779 87 P CB 0.264 32.023 31.700 0.097 0.000 0.780 88 D N -2.190 118.263 120.400 0.089 0.000 2.378 88 D HA -0.082 4.590 4.640 0.054 0.000 0.227 88 D C -1.438 174.881 176.300 0.032 0.000 1.012 88 D CA 1.627 55.663 54.000 0.059 0.000 0.905 88 D CB 0.188 41.020 40.800 0.054 0.000 0.895 88 D HN -0.163 8.546 8.370 0.096 -0.282 0.532 89 I N -3.347 117.241 120.570 0.030 0.000 2.545 89 I HA 0.317 4.567 4.170 -0.132 -0.159 0.292 89 I C -0.916 175.115 176.117 -0.144 0.000 1.040 89 I CA -1.390 59.838 61.300 -0.120 0.000 1.068 89 I CB 3.534 41.386 38.000 -0.247 0.000 1.251 89 I HN -0.812 7.379 8.210 0.088 0.072 0.424 90 I N 5.889 126.329 120.570 -0.217 0.000 2.331 90 I HA 0.120 4.299 4.170 0.014 0.000 0.292 90 I C -1.417 174.528 176.117 -0.285 0.000 0.998 90 I CA -0.629 60.601 61.300 -0.117 0.000 1.267 90 I CB 1.770 39.735 38.000 -0.058 0.000 1.386 90 I HN 0.315 8.391 8.210 -0.223 0.000 0.476 91 F N 6.157 126.119 119.950 0.021 0.000 2.388 91 F HA 0.294 4.964 4.527 0.016 -0.133 0.358 91 F C 0.092 175.906 175.800 0.024 0.000 1.122 91 F CA -0.675 57.335 58.000 0.017 0.000 1.056 91 F CB 1.145 40.146 39.000 0.002 0.000 1.155 91 F HN 0.333 8.803 8.300 0.284 0.000 0.461 92 K N 3.808 124.295 120.400 0.146 0.000 2.009 92 K HA -0.318 4.046 4.320 0.074 0.000 0.210 92 K C 0.974 177.643 176.600 0.115 0.000 1.049 92 K CA 2.065 58.411 56.287 0.097 0.000 0.929 92 K CB 0.522 33.059 32.500 0.061 0.000 0.714 92 K HN 0.407 8.724 8.250 0.112 0.000 0.440 93 D N -2.476 118.008 120.400 0.140 0.000 2.689 93 D HA -0.281 4.628 4.640 0.126 -0.194 0.237 93 D C 1.036 177.389 176.300 0.088 0.000 1.148 93 D CA 1.255 55.328 54.000 0.121 0.000 0.656 93 D CB -0.877 39.994 40.800 0.119 0.000 1.050 93 D HN -0.282 8.467 8.370 0.163 -0.281 0.426 94 E N -1.790 118.454 120.200 0.075 0.000 2.265 94 E HA -0.290 4.090 4.350 0.049 0.000 0.196 94 E C 0.268 176.900 176.600 0.054 0.000 0.996 94 E CA 2.423 58.855 56.400 0.053 0.000 0.832 94 E CB -0.841 28.879 29.700 0.034 0.000 0.756 94 E HN 0.513 8.919 8.360 0.077 0.000 0.491 95 E N -1.439 118.804 120.200 0.070 0.000 2.268 95 E HA -0.160 4.226 4.350 0.060 0.000 0.195 95 E C -0.022 176.620 176.600 0.071 0.000 0.995 95 E CA 0.383 56.826 56.400 0.072 0.000 0.836 95 E CB -0.362 29.394 29.700 0.093 0.000 0.763 95 E HN -0.141 8.240 8.360 0.082 0.028 0.491 96 N N -3.067 115.677 118.700 0.073 0.000 2.721 96 N HA -0.355 4.561 4.740 0.072 -0.133 0.249 96 N C -0.427 175.130 175.510 0.078 0.000 1.072 96 N CA 1.510 54.603 53.050 0.070 0.000 0.710 96 N CB -1.436 37.085 38.487 0.056 0.000 0.993 96 N HN -0.162 8.151 8.380 0.075 0.112 0.547 97 T N -7.481 107.131 114.554 0.097 0.000 2.986 97 T HA 0.226 4.638 4.350 0.103 0.000 0.264 97 T C 0.800 175.572 174.700 0.121 0.000 0.964 97 T CA -0.986 61.183 62.100 0.116 0.000 0.895 97 T CB 1.469 70.428 68.868 0.152 0.000 1.163 97 T HN -0.515 7.967 8.240 0.102 -0.180 0.517 98 G N 1.155 110.013 108.800 0.097 0.000 2.159 98 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.256 98 G HA3 -0.405 3.571 3.960 0.027 0.000 0.256 98 G C 0.515 175.459 174.900 0.074 0.000 0.977 98 G CA 0.731 45.856 45.100 0.043 0.000 0.652 98 G HN -0.120 8.683 8.290 0.093 -0.457 0.531 99 A N 0.874 123.819 122.820 0.210 0.000 1.917 99 A HA -0.321 4.306 4.320 0.512 0.000 0.219 99 A C 1.294 179.066 177.584 0.314 0.000 1.182 99 A CA 3.112 55.389 52.037 0.401 0.000 0.633 99 A CB -0.491 18.778 19.000 0.450 0.000 0.819 99 A HN -0.557 7.675 8.150 0.211 0.045 0.448 100 D N -3.537 116.985 120.400 0.202 0.000 2.218 100 D HA -0.213 4.671 4.640 0.277 -0.079 0.204 100 D C 2.122 178.513 176.300 0.152 0.000 0.976 100 D CA 2.973 57.118 54.000 0.242 0.000 0.853 100 D CB -0.496 40.490 40.800 0.311 0.000 0.939 100 D HN 0.321 8.774 8.370 0.171 0.020 0.481 101 R N -2.364 118.003 120.500 -0.221 0.000 2.236 101 R HA -0.153 3.597 4.340 -0.983 0.000 0.208 101 R C -0.048 176.097 176.300 -0.259 0.000 1.036 101 R CA 1.153 56.872 56.100 -0.634 0.000 1.001 101 R CB 0.477 30.218 30.300 -0.933 0.000 0.896 101 R HN -0.708 7.409 8.270 -0.207 0.029 0.464 102 L N -0.400 120.780 121.223 -0.070 0.000 2.319 102 L HA 0.004 4.394 4.340 -0.163 -0.148 0.280 102 L C -1.240 175.661 176.870 0.051 0.000 1.099 102 L CA 0.029 54.827 54.840 -0.070 0.000 0.828 102 L CB 0.100 42.085 42.059 -0.123 0.000 1.150 102 L HN -0.511 7.576 8.230 0.019 0.154 0.442 103 M N -1.383 118.209 119.600 -0.014 0.000 2.790 103 M HA 0.498 5.150 4.480 0.090 -0.118 0.272 103 M C -1.694 174.600 176.300 -0.010 0.000 1.168 103 M CA -0.631 54.697 55.300 0.047 0.000 0.829 103 M CB 3.758 36.418 32.600 0.101 0.000 1.675 103 M HN -0.314 7.929 8.290 -0.078 0.000 0.505 104 T N -4.190 110.369 114.554 0.009 0.000 2.748 104 T HA 0.097 4.424 4.350 -0.040 0.000 0.304 104 T C 1.181 175.871 174.700 -0.017 0.000 1.041 104 T CA -1.189 60.902 62.100 -0.015 0.000 1.033 104 T CB 2.312 71.179 68.868 -0.002 0.000 0.995 104 T HN -0.094 8.168 8.240 0.037 0.000 0.536 105 Q N 2.920 122.702 119.800 -0.029 0.000 2.084 105 Q HA -0.347 3.977 4.340 -0.027 0.000 0.202 105 Q C 1.779 177.760 176.000 -0.033 0.000 0.978 105 Q CA 3.947 59.732 55.803 -0.029 0.000 0.844 105 Q CB -0.312 28.407 28.738 -0.032 0.000 0.898 105 Q HN 0.712 8.962 8.270 -0.034 0.000 0.426 106 R N -0.294 120.185 120.500 -0.036 0.000 2.096 106 R HA -0.276 4.023 4.340 -0.068 0.000 0.235 106 R C 2.018 178.266 176.300 -0.087 0.000 1.127 106 R CA 3.293 59.358 56.100 -0.059 0.000 0.968 106 R CB -0.168 30.104 30.300 -0.046 0.000 0.861 106 R HN -0.369 8.192 8.270 -0.029 -0.308 0.440 107 C N -1.240 118.041 119.300 -0.032 0.000 2.429 107 C HA -0.376 4.067 4.460 -0.029 0.000 0.277 107 C C 1.590 176.579 174.990 -0.002 0.000 1.262 107 C CA 3.987 63.009 59.018 0.007 0.000 1.733 107 C CB -0.235 27.562 27.740 0.095 0.000 2.010 107 C HN -0.540 7.685 8.230 -0.009 0.000 0.483 108 K N -0.153 120.252 120.400 0.009 0.000 2.063 108 K HA -0.358 4.003 4.320 0.067 0.000 0.208 108 K C 2.086 178.676 176.600 -0.018 0.000 1.048 108 K CA 3.725 60.026 56.287 0.023 0.000 0.928 108 K CB -0.295 32.215 32.500 0.016 0.000 0.713 108 K HN -0.320 7.933 8.250 0.005 0.000 0.442 109 D N -1.144 119.218 120.400 -0.063 0.000 2.097 109 D HA -0.261 4.349 4.640 -0.050 0.000 0.195 109 D C 2.414 178.631 176.300 -0.137 0.000 0.989 109 D CA 3.248 57.199 54.000 -0.081 0.000 0.827 109 D CB -0.461 40.287 40.800 -0.087 0.000 0.966 109 D HN -0.247 8.083 8.370 -0.066 0.000 0.456 110 R N -1.355 118.977 120.500 -0.281 0.000 2.075 110 R HA -0.133 3.978 4.340 -0.382 0.000 0.232 110 R C 2.579 178.696 176.300 -0.305 0.000 1.126 110 R CA 0.908 56.694 56.100 -0.522 0.000 0.963 110 R CB -0.566 28.973 30.300 -1.268 0.000 0.858 110 R HN -0.523 7.568 8.270 -0.298 0.000 0.435 111 L N 0.294 121.469 121.223 -0.081 0.000 2.083 111 L HA -0.315 4.262 4.340 0.395 0.000 0.209 111 L C 1.695 178.627 176.870 0.104 0.000 1.083 111 L CA 3.176 58.138 54.840 0.204 0.000 0.752 111 L CB -0.266 41.938 42.059 0.242 0.000 0.899 111 L HN 0.318 8.489 8.230 -0.100 0.000 0.433 112 N N -1.093 117.636 118.700 0.048 0.000 2.216 112 N HA -0.235 4.542 4.740 0.061 0.000 0.183 112 N C 2.572 178.099 175.510 0.028 0.000 1.017 112 N CA 2.864 55.940 53.050 0.045 0.000 0.861 112 N CB -0.740 37.769 38.487 0.035 0.000 0.986 112 N HN 0.101 8.494 8.380 0.021 0.000 0.428 113 S N 1.230 116.932 115.700 0.002 0.000 2.356 113 S HA -0.250 4.221 4.470 0.001 0.000 0.223 113 S C 1.907 176.524 174.600 0.029 0.000 1.032 113 S CA 3.256 61.456 58.200 0.000 0.000 1.005 113 S CB -0.318 62.863 63.200 -0.031 0.000 0.867 113 S HN -0.526 7.770 8.310 -0.022 0.000 0.449 114 L N 2.410 123.674 121.223 0.068 0.000 2.046 114 L HA -0.140 4.253 4.340 0.090 0.000 0.208 114 L C 1.331 178.247 176.870 0.077 0.000 1.077 114 L CA 2.504 57.407 54.840 0.106 0.000 0.747 114 L CB -0.596 41.592 42.059 0.215 0.000 0.896 114 L HN -0.366 7.909 8.230 0.074 0.000 0.432 115 A N -0.773 122.087 122.820 0.067 0.000 1.908 115 A HA -0.371 3.979 4.320 0.050 0.000 0.218 115 A C 2.246 179.858 177.584 0.046 0.000 1.181 115 A CA 3.152 55.219 52.037 0.050 0.000 0.627 115 A CB -0.899 18.126 19.000 0.042 0.000 0.818 115 A HN -0.239 7.953 8.150 0.071 0.000 0.445 116 I N -2.323 118.268 120.570 0.035 0.000 2.202 116 I HA -0.487 3.698 4.170 0.026 0.000 0.242 116 I C 1.449 177.572 176.117 0.011 0.000 1.091 116 I CA 3.772 65.086 61.300 0.023 0.000 1.368 116 I CB -0.097 37.911 38.000 0.013 0.000 1.058 116 I HN -0.595 7.631 8.210 0.034 0.004 0.410 117 S N 0.397 116.099 115.700 0.005 0.000 2.402 117 S HA -0.264 4.178 4.470 -0.046 0.000 0.229 117 S C 2.192 176.762 174.600 -0.050 0.000 1.021 117 S CA 3.466 61.648 58.200 -0.031 0.000 0.974 117 S CB -0.874 62.306 63.200 -0.033 0.000 0.800 117 S HN -0.498 7.821 8.310 0.015 0.000 0.484 118 V N 3.284 123.216 119.914 0.030 0.000 2.295 118 V HA -0.536 3.645 4.120 0.101 0.000 0.246 118 V C 1.642 177.820 176.094 0.140 0.000 1.049 118 V CA 4.290 66.669 62.300 0.132 0.000 1.024 118 V CB -0.300 31.656 31.823 0.222 0.000 0.648 118 V HN -0.092 8.130 8.190 0.053 0.000 0.447 119 M N -1.530 118.126 119.600 0.093 0.000 2.213 119 M HA -0.364 4.344 4.480 0.123 -0.154 0.263 119 M C 2.257 178.579 176.300 0.037 0.000 1.062 119 M CA 3.731 59.081 55.300 0.083 0.000 1.105 119 M CB -0.067 32.568 32.600 0.058 0.000 1.385 119 M HN -0.720 7.614 8.290 0.075 0.000 0.417 120 N N -1.574 117.116 118.700 -0.017 0.000 2.216 120 N HA -0.201 4.518 4.740 -0.035 0.000 0.183 120 N C 1.992 177.420 175.510 -0.137 0.000 1.017 120 N CA 2.453 55.467 53.050 -0.060 0.000 0.861 120 N CB -0.358 38.089 38.487 -0.068 0.000 0.986 120 N HN -0.481 7.879 8.380 -0.019 0.008 0.428 121 Q N -1.179 118.462 119.800 -0.265 0.000 2.123 121 Q HA -0.124 3.924 4.340 -0.486 0.000 0.199 121 Q C -0.220 175.444 176.000 -0.560 0.000 0.966 121 Q CA 2.274 57.718 55.803 -0.598 0.000 0.845 121 Q CB 1.134 29.161 28.738 -1.186 0.000 0.907 121 Q HN -0.521 7.515 8.270 -0.238 0.092 0.439 122 W N -2.001 119.303 121.300 0.006 0.000 2.492 122 W HA 0.438 5.101 4.660 0.005 0.000 0.287 122 W C -2.605 173.917 176.519 0.006 0.000 1.008 122 W CA -2.993 54.355 57.345 0.006 0.000 1.557 122 W CB 0.357 29.822 29.460 0.009 0.000 1.419 122 W HN -0.360 7.841 8.180 0.035 0.000 0.408 123 P HA -0.149 4.435 4.420 0.093 -0.109 0.264 123 P C 0.543 177.911 177.300 0.113 0.000 1.183 123 P CA 1.668 64.834 63.100 0.110 0.000 0.763 123 P CB 0.255 31.998 31.700 0.071 0.000 0.807 124 G N 1.712 110.565 108.800 0.088 0.000 2.199 124 G HA2 -0.373 3.620 3.960 0.055 0.000 0.254 124 G HA3 -0.373 3.624 3.960 0.061 0.000 0.254 124 G C -0.833 174.108 174.900 0.068 0.000 0.982 124 G CA -0.137 45.004 45.100 0.068 0.000 0.632 124 G HN 0.423 8.761 8.290 0.081 0.000 0.529 125 V N 1.709 121.686 119.914 0.105 0.000 2.630 125 V HA 0.137 4.285 4.120 0.047 0.000 0.305 125 V C -1.668 174.489 176.094 0.106 0.000 1.046 125 V CA -0.981 61.374 62.300 0.090 0.000 0.934 125 V CB 2.126 34.010 31.823 0.103 0.000 1.003 125 V HN -0.403 7.800 8.190 0.144 0.073 0.451 126 K N 1.638 122.075 120.400 0.062 0.000 2.400 126 K HA 0.353 4.718 4.320 0.074 0.000 0.246 126 K C -1.872 174.741 176.600 0.022 0.000 0.995 126 K CA -2.000 54.317 56.287 0.050 0.000 0.840 126 K CB 4.220 36.734 32.500 0.023 0.000 1.293 126 K HN -0.035 8.236 8.250 0.035 0.000 0.445 127 L N 0.761 121.989 121.223 0.007 0.000 2.416 127 L HA -0.025 4.299 4.340 -0.027 0.000 0.272 127 L C -1.382 175.414 176.870 -0.123 0.000 1.161 127 L CA 0.554 55.369 54.840 -0.042 0.000 0.845 127 L CB 1.105 43.145 42.059 -0.032 0.000 1.119 127 L HN 0.513 8.753 8.230 0.017 0.000 0.464 128 R N 6.415 126.827 120.500 -0.148 0.000 2.534 128 R HA 0.736 5.131 4.340 -0.238 -0.197 0.301 128 R C -1.720 174.453 176.300 -0.213 0.000 0.961 128 R CA -1.835 54.153 56.100 -0.187 0.000 0.871 128 R CB 3.568 33.799 30.300 -0.114 0.000 1.170 128 R HN 0.410 8.599 8.270 -0.135 0.000 0.446 129 V N 8.341 128.082 119.914 -0.289 0.000 2.370 129 V HA 0.442 4.618 4.120 -0.147 -0.145 0.279 129 V C -0.191 175.868 176.094 -0.058 0.000 1.029 129 V CA -0.883 61.304 62.300 -0.187 0.000 0.870 129 V CB 1.510 33.183 31.823 -0.250 0.000 0.984 129 V HN 0.699 8.649 8.190 -0.402 0.000 0.451 130 T N 5.731 120.264 114.554 -0.036 0.000 3.009 130 T HA -0.062 4.297 4.350 0.014 0.000 0.258 130 T C -0.073 174.657 174.700 0.051 0.000 1.063 130 T CA 1.605 63.703 62.100 -0.003 0.000 1.139 130 T CB 0.756 69.594 68.868 -0.050 0.000 0.890 130 T HN 0.586 8.790 8.240 -0.060 0.000 0.471 131 E N -0.009 120.232 120.200 0.069 0.000 2.290 131 E HA 0.453 5.105 4.350 0.139 -0.219 0.274 131 E C -1.018 175.710 176.600 0.213 0.000 0.889 131 E CA -1.220 55.253 56.400 0.121 0.000 0.760 131 E CB 4.035 33.749 29.700 0.023 0.000 1.206 131 E HN -1.018 7.373 8.360 0.050 0.000 0.419 132 G N 2.102 111.059 108.800 0.261 0.000 3.434 132 G HA2 0.487 4.746 3.960 0.276 0.000 0.197 132 G HA3 0.487 4.803 3.960 0.306 -0.173 0.197 132 G C -1.475 173.637 174.900 0.353 0.000 1.559 132 G CA -1.023 44.260 45.100 0.304 0.000 0.852 132 G HN -0.180 8.443 8.290 0.249 -0.183 0.682 133 W N 2.836 124.236 121.300 0.167 0.000 2.223 133 W HA 0.051 5.048 4.660 0.188 -0.225 0.334 133 W C -0.832 175.816 176.519 0.214 0.000 1.334 133 W CA 1.573 59.028 57.345 0.184 0.000 1.246 133 W CB 0.622 30.178 29.460 0.160 0.000 1.184 133 W HN -0.472 7.994 8.180 0.477 0.000 0.563 134 D N 5.139 125.178 120.400 -0.601 0.000 2.649 134 D HA 0.254 4.626 4.640 -0.445 0.000 0.249 134 D C -0.571 175.185 176.300 -0.906 0.000 1.112 134 D CA -1.380 52.293 54.000 -0.546 0.000 0.850 134 D CB 3.217 43.959 40.800 -0.096 0.000 1.399 134 D HN -0.401 7.611 8.370 -0.595 0.000 0.503 135 E N 3.393 123.114 120.200 -0.800 0.000 2.562 135 E HA 0.098 4.145 4.350 -0.504 0.000 0.214 135 E C -0.528 175.929 176.600 -0.237 0.000 0.979 135 E CA -0.375 55.717 56.400 -0.513 0.000 1.002 135 E CB 0.368 29.818 29.700 -0.417 0.000 1.048 135 E HN 0.334 8.297 8.360 -0.661 0.000 0.488 136 D N 0.734 121.043 120.400 -0.151 0.000 2.149 136 D HA -0.172 4.444 4.640 -0.040 0.000 0.201 136 D C 1.226 177.500 176.300 -0.044 0.000 0.972 136 D CA 1.710 55.682 54.000 -0.046 0.000 0.835 136 D CB 0.617 41.456 40.800 0.065 0.000 0.966 136 D HN -0.437 8.170 8.370 -0.160 -0.333 0.476 137 G N -0.999 107.757 108.800 -0.075 0.000 2.142 137 G HA2 -0.307 3.655 3.960 0.002 0.000 0.225 137 G HA3 -0.307 3.602 3.960 -0.085 0.000 0.225 137 G C 0.211 175.126 174.900 0.025 0.000 1.015 137 G CA 0.342 45.420 45.100 -0.035 0.000 0.716 137 G HN 0.066 8.681 8.290 -0.072 -0.368 0.508 138 H N -2.008 117.041 119.070 -0.035 0.000 2.529 138 H HA 0.163 4.681 4.556 -0.063 0.000 0.277 138 H C 0.042 175.248 175.328 -0.204 0.000 1.004 138 H CA -0.992 54.972 56.048 -0.139 0.000 1.167 138 H CB -0.146 29.483 29.762 -0.222 0.000 1.445 138 H HN -0.021 7.938 8.280 -0.535 0.000 0.554 139 H N 1.232 120.234 119.070 -0.114 0.000 2.417 139 H HA 0.171 4.706 4.556 -0.034 0.000 0.325 139 H C -0.241 175.080 175.328 -0.012 0.000 1.549 139 H CA -0.684 55.299 56.048 -0.107 0.000 1.476 139 H CB 1.384 30.932 29.762 -0.356 0.000 1.732 139 H HN -0.581 7.592 8.280 -0.100 0.047 0.695 140 S N -0.496 115.257 115.700 0.088 0.000 2.589 140 S HA -0.127 4.368 4.470 0.042 0.000 0.265 140 S C 1.883 176.507 174.600 0.041 0.000 1.342 140 S CA 0.205 58.421 58.200 0.028 0.000 1.005 140 S CB 0.959 64.138 63.200 -0.035 0.000 0.909 140 S HN 0.185 8.549 8.310 0.090 0.000 0.555 141 E N 2.752 122.960 120.200 0.012 0.000 2.130 141 E HA -0.187 4.163 4.350 0.001 0.000 0.196 141 E C 1.737 178.313 176.600 -0.041 0.000 0.998 141 E CA 1.631 58.047 56.400 0.027 0.000 0.806 141 E CB -0.042 29.643 29.700 -0.024 0.000 0.738 141 E HN 0.546 nan 8.360 nan 0.000 0.459 142 E N 0.011 120.038 120.200 -0.289 0.000 3.582 142 E HA 0.204 4.555 4.350 0.001 0.000 0.217 142 E C -1.699 174.475 176.600 -0.711 0.000 1.092 142 E CA -0.976 54.864 56.400 -0.933 0.000 1.365 142 E CB 0.189 29.249 29.700 -1.067 0.000 1.278 142 E HN -0.115 nan 8.360 nan 0.000 0.439 143 S N 0.104 115.569 115.700 -0.393 0.000 2.564 143 S HA -0.016 4.308 4.470 -0.242 0.000 0.278 143 S C 1.374 175.884 174.600 -0.151 0.000 1.333 143 S CA -0.224 57.755 58.200 -0.367 0.000 1.048 143 S CB 1.015 63.801 63.200 -0.690 0.000 0.900 143 S HN -0.478 7.653 8.310 -0.297 0.000 0.505 144 L N 7.381 128.578 121.223 -0.043 0.000 2.362 144 L HA -0.180 4.264 4.340 0.173 0.000 0.219 144 L C 1.409 178.240 176.870 -0.065 0.000 1.134 144 L CA 2.204 57.065 54.840 0.036 0.000 0.807 144 L CB -0.413 41.660 42.059 0.023 0.000 0.927 144 L HN 0.563 8.766 8.230 -0.046 0.000 0.447 145 H N -0.358 118.575 119.070 -0.229 0.000 2.422 145 H HA -0.239 4.229 4.556 -0.146 0.000 0.298 145 H C 2.731 178.001 175.328 -0.096 0.000 1.098 145 H CA 3.818 59.690 56.048 -0.292 0.000 1.315 145 H CB 0.031 29.347 29.762 -0.743 0.000 1.382 145 H HN -0.370 7.727 8.280 -0.263 0.026 0.523 146 Y N -3.661 116.724 120.300 0.142 0.000 2.616 146 Y HA 0.123 4.636 4.550 -0.062 0.000 0.296 146 Y C 0.919 177.007 175.900 0.314 0.000 1.154 146 Y CA -0.355 57.826 58.100 0.134 0.000 1.325 146 Y CB -1.419 37.163 38.460 0.203 0.000 1.007 146 Y HN -0.452 7.593 8.280 -0.184 0.124 0.542 147 E N -3.332 117.108 120.200 0.400 0.000 2.526 147 E HA 0.180 4.728 4.350 0.331 0.000 0.208 147 E C 0.152 176.935 176.600 0.304 0.000 0.997 147 E CA -0.953 55.634 56.400 0.311 0.000 0.961 147 E CB 1.004 30.792 29.700 0.147 0.000 1.030 147 E HN -0.725 7.647 8.360 0.303 0.170 0.483 148 G N -0.100 108.952 108.800 0.420 0.000 2.198 148 G HA2 -0.379 3.811 3.960 0.384 0.000 0.260 148 G HA3 -0.379 3.743 3.960 0.269 0.000 0.260 148 G C -0.287 174.698 174.900 0.142 0.000 1.025 148 G CA 0.963 46.250 45.100 0.311 0.000 0.769 148 G HN -0.379 8.114 8.290 0.504 0.099 0.507 149 R N -3.146 117.406 120.500 0.086 0.000 2.472 149 R HA 0.277 4.654 4.340 0.061 0.000 0.279 149 R C -2.097 174.185 176.300 -0.030 0.000 0.953 149 R CA -0.835 55.291 56.100 0.043 0.000 1.088 149 R CB 1.163 31.492 30.300 0.049 0.000 1.197 149 R HN -0.389 7.914 8.270 0.085 0.019 0.536 150 A N -3.290 119.427 122.820 -0.172 0.000 2.539 150 A HA 0.986 5.287 4.320 -0.313 -0.169 0.296 150 A C -2.441 174.898 177.584 -0.408 0.000 1.073 150 A CA -1.989 49.774 52.037 -0.457 0.000 0.700 150 A CB 3.449 21.902 19.000 -0.912 0.000 1.296 150 A HN -0.591 7.424 8.150 -0.141 0.051 0.405 151 V N -5.987 113.718 119.914 -0.348 0.000 2.876 151 V HA 0.976 5.365 4.120 0.100 -0.208 0.312 151 V C -1.764 174.300 176.094 -0.049 0.000 1.085 151 V CA -3.451 58.806 62.300 -0.072 0.000 0.945 151 V CB 3.473 35.271 31.823 -0.041 0.000 1.017 151 V HN 0.457 8.379 8.190 -0.447 0.000 0.428 152 D N 3.497 123.969 120.400 0.119 0.000 2.193 152 D HA 0.868 5.750 4.640 0.059 -0.206 0.244 152 D C -0.219 176.040 176.300 -0.069 0.000 1.064 152 D CA -0.697 53.310 54.000 0.012 0.000 0.845 152 D CB 2.347 43.038 40.800 -0.182 0.000 1.148 152 D HN -0.247 8.237 8.370 0.189 0.000 0.464 153 I N -3.017 117.495 120.570 -0.097 0.000 2.934 153 I HA 1.105 5.353 4.170 -0.157 -0.172 0.306 153 I C -1.585 174.359 176.117 -0.290 0.000 1.110 153 I CA -2.356 58.840 61.300 -0.174 0.000 1.019 153 I CB 4.582 42.463 38.000 -0.197 0.000 1.227 153 I HN 0.576 8.751 8.210 -0.059 0.000 0.434 154 T N -2.844 111.519 114.554 -0.319 0.000 2.716 154 T HA 0.520 4.298 4.350 -0.954 0.000 0.286 154 T C -1.137 173.400 174.700 -0.271 0.000 1.052 154 T CA -2.226 59.563 62.100 -0.517 0.000 1.024 154 T CB 2.577 71.250 68.868 -0.325 0.000 1.349 154 T HN 0.675 8.775 8.240 -0.234 0.000 0.525 155 T N -2.997 111.467 114.554 -0.150 0.000 2.874 155 T HA 0.575 4.993 4.350 -0.075 -0.113 0.281 155 T C 2.033 176.707 174.700 -0.043 0.000 0.994 155 T CA -2.167 59.886 62.100 -0.078 0.000 1.015 155 T CB 1.945 70.716 68.868 -0.162 0.000 1.028 155 T HN 0.070 8.274 8.240 -0.060 0.000 0.523 156 S N 0.302 115.976 115.700 -0.043 0.000 2.447 156 S HA -0.239 4.213 4.470 -0.029 0.000 0.233 156 S C 1.094 175.681 174.600 -0.023 0.000 1.006 156 S CA 2.879 61.062 58.200 -0.028 0.000 0.957 156 S CB -0.287 62.904 63.200 -0.016 0.000 0.773 156 S HN 0.346 8.632 8.310 -0.039 0.000 0.507 157 D N -0.429 119.945 120.400 -0.043 0.000 2.340 157 D HA -0.037 4.583 4.640 -0.034 0.000 0.220 157 D C 0.074 176.352 176.300 -0.037 0.000 1.039 157 D CA -0.633 53.338 54.000 -0.049 0.000 0.866 157 D CB -0.978 39.772 40.800 -0.084 0.000 0.913 157 D HN 0.035 8.335 8.370 -0.065 0.031 0.523 158 R N -4.570 115.937 120.500 0.011 0.000 3.627 158 R HA -0.455 4.014 4.340 0.216 0.000 0.281 158 R C -0.516 175.750 176.300 -0.057 0.000 1.140 158 R CA 0.876 57.020 56.100 0.073 0.000 0.761 158 R CB -2.783 27.548 30.300 0.051 0.000 1.181 158 R HN -0.427 7.692 8.270 0.024 0.166 0.472 159 D N -0.110 120.203 120.400 -0.145 0.000 2.359 159 D HA 0.047 4.535 4.640 -0.253 0.000 0.250 159 D C 1.778 177.710 176.300 -0.613 0.000 1.264 159 D CA -0.024 53.799 54.000 -0.295 0.000 0.911 159 D CB 0.269 40.897 40.800 -0.286 0.000 1.056 159 D HN -0.383 8.153 8.370 -0.112 -0.233 0.499 160 R N 6.723 126.793 120.500 -0.718 0.000 2.193 160 R HA -0.185 4.156 4.340 0.001 0.000 0.229 160 R C 1.997 177.858 176.300 -0.732 0.000 1.110 160 R CA 1.352 56.758 56.100 -1.156 0.000 0.988 160 R CB -0.030 29.917 30.300 -0.587 0.000 0.871 160 R HN 0.512 nan 8.270 nan 0.000 0.458 161 N N -1.093 117.356 118.700 -0.419 0.000 2.512 161 N HA -0.110 4.535 4.740 -0.159 0.000 0.183 161 N C 0.376 175.790 175.510 -0.160 0.000 1.073 161 N CA 1.731 54.651 53.050 -0.217 0.000 0.911 161 N CB 0.041 38.440 38.487 -0.148 0.000 0.964 161 N HN -0.317 8.038 8.380 -0.386 -0.207 0.447 162 K N -1.731 118.507 120.400 -0.269 0.000 2.400 162 K HA 0.025 4.331 4.320 -0.024 0.000 0.194 162 K C 1.308 177.941 176.600 0.055 0.000 1.033 162 K CA 1.524 57.708 56.287 -0.171 0.000 1.021 162 K CB 0.377 32.477 32.500 -0.667 0.000 0.808 162 K HN -0.388 7.580 8.250 -0.406 0.039 0.505 163 Y N -1.431 118.762 120.300 -0.179 0.000 2.373 163 Y HA -0.166 4.222 4.550 -0.269 0.000 0.293 163 Y C 1.970 177.570 175.900 -0.501 0.000 1.129 163 Y CA 0.930 58.831 58.100 -0.332 0.000 1.226 163 Y CB -1.182 37.035 38.460 -0.405 0.000 1.000 163 Y HN -0.425 7.736 8.280 -0.127 0.043 0.549 164 G N -0.398 108.320 108.800 -0.137 0.000 2.418 164 G HA2 -0.377 3.541 3.960 -0.158 0.000 0.217 164 G HA3 -0.377 3.738 3.960 0.171 -0.051 0.217 164 G C 1.051 175.975 174.900 0.040 0.000 1.158 164 G CA 2.072 47.160 45.100 -0.019 0.000 0.771 164 G HN 0.223 8.523 8.290 0.016 0.000 0.545 165 L N 1.587 122.893 121.223 0.138 0.000 2.093 165 L HA -0.057 4.355 4.340 0.121 0.000 0.208 165 L C 1.448 178.445 176.870 0.210 0.000 1.085 165 L CA 1.706 56.663 54.840 0.195 0.000 0.755 165 L CB -0.163 42.090 42.059 0.323 0.000 0.904 165 L HN -0.844 7.488 8.230 0.170 0.000 0.435 166 L N -0.485 120.902 121.223 0.273 0.000 2.046 166 L HA -0.389 4.144 4.340 0.320 0.000 0.208 166 L C 1.428 178.313 176.870 0.025 0.000 1.077 166 L CA 3.096 58.060 54.840 0.206 0.000 0.747 166 L CB -0.814 41.300 42.059 0.091 0.000 0.896 166 L HN -0.116 8.194 8.230 0.263 0.078 0.432 167 A N -1.640 121.139 122.820 -0.068 0.000 1.898 167 A HA -0.319 3.934 4.320 -0.113 0.000 0.216 167 A C 1.603 179.176 177.584 -0.019 0.000 1.181 167 A CA 2.942 54.924 52.037 -0.092 0.000 0.620 167 A CB -0.725 18.188 19.000 -0.146 0.000 0.819 167 A HN -0.063 8.024 8.150 -0.106 0.000 0.442 168 R N -1.012 119.494 120.500 0.010 0.000 2.096 168 R HA -0.258 4.093 4.340 0.019 0.000 0.235 168 R C 2.326 178.641 176.300 0.024 0.000 1.127 168 R CA 2.338 58.451 56.100 0.020 0.000 0.968 168 R CB -0.721 29.593 30.300 0.024 0.000 0.861 168 R HN -0.632 7.648 8.270 0.017 0.000 0.440 169 L N -1.884 119.355 121.223 0.027 0.000 2.083 169 L HA -0.336 4.008 4.340 0.007 0.000 0.209 169 L C 1.901 178.815 176.870 0.074 0.000 1.083 169 L CA 2.944 57.800 54.840 0.027 0.000 0.752 169 L CB -0.525 41.544 42.059 0.017 0.000 0.899 169 L HN -0.079 8.096 8.230 0.036 0.076 0.433 170 A N -1.108 121.762 122.820 0.082 0.000 1.930 170 A HA -0.351 4.140 4.320 0.284 0.000 0.217 170 A C 1.826 179.551 177.584 0.234 0.000 1.175 170 A CA 2.999 55.140 52.037 0.173 0.000 0.627 170 A CB -0.801 18.187 19.000 -0.019 0.000 0.815 170 A HN -0.353 7.737 8.150 0.045 0.087 0.443 171 V N -1.173 118.813 119.914 0.120 0.000 2.295 171 V HA -0.488 3.718 4.120 0.144 0.000 0.246 171 V C 2.819 178.969 176.094 0.093 0.000 1.049 171 V CA 3.872 66.237 62.300 0.110 0.000 1.024 171 V CB -0.167 31.690 31.823 0.057 0.000 0.648 171 V HN -0.449 7.785 8.190 0.073 0.000 0.447 172 E N -0.454 119.785 120.200 0.065 0.000 2.204 172 E HA -0.264 4.105 4.350 0.031 0.000 0.195 172 E C 1.125 177.747 176.600 0.036 0.000 0.990 172 E CA 2.094 58.517 56.400 0.039 0.000 0.821 172 E CB -0.740 28.970 29.700 0.016 0.000 0.750 172 E HN -0.251 8.145 8.360 0.059 0.000 0.477 173 A N -3.941 118.919 122.820 0.066 0.000 2.167 173 A HA 0.032 4.356 4.320 0.007 0.000 0.214 173 A C -0.167 177.392 177.584 -0.041 0.000 1.151 173 A CA 0.437 52.493 52.037 0.032 0.000 0.735 173 A CB 0.642 19.699 19.000 0.094 0.000 0.802 173 A HN -0.378 7.706 8.150 0.107 0.130 0.467 174 G N -4.507 104.296 108.800 0.004 0.000 2.148 174 G HA2 -0.293 3.671 3.960 0.008 0.000 0.203 174 G HA3 -0.293 3.617 3.960 -0.083 0.000 0.203 174 G C 0.039 174.906 174.900 -0.055 0.000 0.993 174 G CA -0.445 44.633 45.100 -0.036 0.000 0.661 174 G HN -0.597 7.577 8.290 0.066 0.156 0.518 175 F N 1.533 121.502 119.950 0.031 0.000 2.607 175 F HA -0.282 4.270 4.527 0.043 0.000 0.374 175 F C 0.283 176.133 175.800 0.084 0.000 1.104 175 F CA 2.062 60.090 58.000 0.048 0.000 1.296 175 F CB -0.007 39.016 39.000 0.037 0.000 1.085 175 F HN -0.816 7.615 8.300 0.219 0.000 0.584 176 D N 1.252 121.822 120.400 0.284 0.000 2.317 176 D HA -0.115 4.643 4.640 0.197 0.000 0.211 176 D C -1.211 175.317 176.300 0.380 0.000 0.966 176 D CA 3.246 57.395 54.000 0.248 0.000 0.876 176 D CB 1.043 41.950 40.800 0.179 0.000 0.927 176 D HN -0.048 8.492 8.370 0.283 0.000 0.519 177 W N -2.443 118.965 121.300 0.180 0.000 3.425 177 W HA 0.331 5.256 4.660 0.169 -0.163 0.318 177 W C -2.702 173.925 176.519 0.179 0.000 1.201 177 W CA 0.000 57.448 57.345 0.171 0.000 1.212 177 W CB 3.433 32.980 29.460 0.145 0.000 1.355 177 W HN -0.637 7.807 8.180 0.474 0.020 0.515 178 V N 6.104 125.884 119.914 -0.224 0.000 2.686 178 V HA 0.567 4.765 4.120 -0.126 -0.154 0.306 178 V C -2.850 172.997 176.094 -0.413 0.000 1.065 178 V CA -1.265 60.904 62.300 -0.219 0.000 0.894 178 V CB 3.812 35.578 31.823 -0.094 0.000 1.004 178 V HN 0.639 8.555 8.190 -0.457 0.000 0.424 179 Y N 7.375 127.446 120.300 -0.382 0.000 2.332 179 Y HA 0.451 4.996 4.550 -0.306 -0.179 0.325 179 Y C -1.162 174.750 175.900 0.021 0.000 1.054 179 Y CA -2.227 55.684 58.100 -0.316 0.000 1.119 179 Y CB 2.504 40.643 38.460 -0.534 0.000 1.168 179 Y HN 0.476 8.743 8.280 -0.020 0.000 0.439 180 Y N 11.532 131.747 120.300 -0.142 0.000 2.532 180 Y HA 0.248 4.799 4.550 0.001 0.000 0.337 180 Y C -0.752 174.844 175.900 -0.508 0.000 1.274 180 Y CA -2.887 55.094 58.100 -0.199 0.000 1.817 180 Y CB -0.590 37.853 38.460 -0.028 0.000 1.769 180 Y HN 0.586 nan 8.280 nan 0.000 0.447 181 E N 4.879 124.723 120.200 -0.594 0.000 2.106 181 E HA -0.250 2.930 4.350 -1.949 0.000 0.192 181 E C -1.029 175.325 176.600 -0.409 0.000 0.984 181 E CA 1.623 57.404 56.400 -1.031 0.000 0.806 181 E CB 0.777 30.107 29.700 -0.616 0.000 0.750 181 E HN 0.070 8.179 8.360 -0.393 0.015 0.458 182 S N -4.478 111.102 115.700 -0.200 0.000 2.588 182 S HA 0.301 4.884 4.470 0.189 0.000 0.275 182 S C 1.883 176.576 174.600 0.154 0.000 1.130 182 S CA -1.253 56.939 58.200 -0.013 0.000 0.855 182 S CB 0.420 63.430 63.200 -0.318 0.000 1.116 182 S HN -0.657 7.546 8.310 -0.177 0.000 0.472 183 K N 4.267 124.662 120.400 -0.008 0.000 2.360 183 K HA -0.089 4.232 4.320 0.001 0.000 0.201 183 K C 0.231 176.940 176.600 0.180 0.000 1.046 183 K CA 1.325 57.590 56.287 -0.037 0.000 0.945 183 K CB -0.182 32.140 32.500 -0.296 0.000 0.750 183 K HN 0.563 nan 8.250 nan 0.000 0.464 184 A N -3.538 119.363 122.820 0.136 0.000 2.132 184 A HA 0.082 4.576 4.320 0.290 0.000 0.213 184 A C -1.287 176.472 177.584 0.291 0.000 1.154 184 A CA 0.643 52.824 52.037 0.240 0.000 0.753 184 A CB 1.157 20.270 19.000 0.189 0.000 0.826 184 A HN -0.269 7.874 8.150 0.052 0.037 0.469 185 H N -8.653 110.501 119.070 0.141 0.000 2.969 185 H HA 0.340 4.766 4.556 -0.393 -0.106 0.304 185 H C -2.799 172.494 175.328 -0.058 0.000 1.400 185 H CA -0.848 55.134 56.048 -0.110 0.000 1.182 185 H CB 1.020 30.747 29.762 -0.060 0.000 1.865 185 H HN -0.779 7.457 8.280 -0.075 0.000 0.512 186 V N -1.031 118.862 119.914 -0.035 0.000 2.459 186 V HA 0.239 4.339 4.120 -0.032 0.000 0.295 186 V C -1.888 174.291 176.094 0.141 0.000 1.029 186 V CA -1.495 60.781 62.300 -0.039 0.000 0.874 186 V CB 2.845 34.531 31.823 -0.229 0.000 0.985 186 V HN 0.049 8.183 8.190 -0.092 0.000 0.438 187 H N 8.434 127.553 119.070 0.082 0.000 2.467 187 H HA 0.655 5.591 4.556 0.142 -0.295 0.326 187 H C -1.293 174.032 175.328 -0.005 0.000 1.094 187 H CA -1.690 54.439 56.048 0.135 0.000 1.253 187 H CB 2.013 31.959 29.762 0.307 0.000 1.439 187 H HN 0.538 8.945 8.280 0.212 0.000 0.479 188 C N 7.421 126.393 119.300 -0.547 0.000 2.547 188 C HA 0.818 5.287 4.460 -0.287 -0.181 0.313 188 C C -1.716 173.010 174.990 -0.440 0.000 1.191 188 C CA -1.854 56.830 59.018 -0.557 0.000 1.474 188 C CB 3.446 30.428 27.740 -1.263 0.000 2.081 188 C HN 0.496 8.317 8.230 -0.681 0.000 0.476 189 S N 1.963 117.678 115.700 0.026 0.000 2.651 189 S HA 1.061 5.692 4.470 0.061 -0.125 0.279 189 S C -1.545 173.254 174.600 0.332 0.000 1.148 189 S CA -1.664 56.623 58.200 0.144 0.000 0.837 189 S CB 3.301 66.572 63.200 0.118 0.000 1.138 189 S HN 0.860 9.285 8.310 0.191 0.000 0.478 190 V N -7.052 112.985 119.914 0.206 0.000 3.040 190 V HA 0.673 5.045 4.120 0.166 -0.153 0.312 190 V C -1.031 175.114 176.094 0.085 0.000 1.115 190 V CA -3.443 58.944 62.300 0.144 0.000 0.998 190 V CB 3.788 35.654 31.823 0.072 0.000 1.042 190 V HN 0.320 8.597 8.190 0.144 0.000 0.433 191 K N 2.448 122.886 120.400 0.062 0.000 2.397 191 K HA 0.005 4.605 4.320 0.035 -0.259 0.265 191 K C 0.219 176.832 176.600 0.022 0.000 0.982 191 K CA 0.834 57.142 56.287 0.036 0.000 0.931 191 K CB 0.427 32.943 32.500 0.026 0.000 0.943 191 K HN -0.114 8.477 8.250 0.065 -0.302 0.501 192 S N 0.811 116.519 115.700 0.013 0.000 2.593 192 S HA -0.003 4.472 4.470 0.007 0.000 0.269 192 S C 0.065 174.663 174.600 -0.002 0.000 1.334 192 S CA -0.366 57.837 58.200 0.005 0.000 1.015 192 S CB 0.808 64.006 63.200 -0.002 0.000 0.912 192 S HN 0.062 8.380 8.310 0.012 0.000 0.541 193 E N 0.000 120.195 120.200 -0.008 0.000 2.725 193 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 193 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 193 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 193 E HN 0.000 8.355 8.360 -0.008 0.000 0.440