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 1btv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFNYETETT SVIPAARLFK AFILDGDNLF PKVAPQAISS VENIEGNGGP DATA SEQUENCE GTIKKISFPE GLPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN DATA SEQUENCE EIKIVATPDG GSILKISNKY HTKGDHEVKA EQVKASKEMG ETLLRAVESY DATA SEQUENCE LLAHSDAYN 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 3.839 3.960 -0.202 0.000 0.244 1 G C 0.000 174.529 174.900 -0.618 0.000 0.946 1 G CA 0.000 44.903 45.100 -0.328 0.000 0.502 2 V N 0.328 119.911 119.914 -0.552 0.000 3.003 2 V HA 0.307 4.384 4.120 -0.312 -0.144 0.305 2 V C -0.510 175.145 176.094 -0.732 0.000 1.078 2 V CA -1.257 60.714 62.300 -0.548 0.000 1.083 2 V CB 0.708 32.174 31.823 -0.594 0.000 1.039 2 V HN -0.402 7.542 8.190 -0.410 0.000 0.481 3 F N 2.883 122.841 119.950 0.013 0.000 2.495 3 F HA 0.114 4.625 4.527 -0.027 0.000 0.327 3 F C -1.159 174.695 175.800 0.089 0.000 1.103 3 F CA -1.105 56.932 58.000 0.062 0.000 0.949 3 F CB 2.998 42.153 39.000 0.258 0.000 1.142 3 F HN 0.306 8.815 8.300 0.347 0.000 0.457 4 N N 2.309 121.063 118.700 0.089 0.000 2.678 4 N HA 0.131 4.967 4.740 0.159 0.000 0.231 4 N C -1.288 174.214 175.510 -0.014 0.000 1.038 4 N CA -0.566 52.527 53.050 0.072 0.000 0.932 4 N CB 0.177 38.663 38.487 -0.002 0.000 1.176 4 N HN 0.525 8.899 8.380 -0.009 0.000 0.511 5 Y N 5.079 125.390 120.300 0.017 0.000 2.667 5 Y HA -0.090 4.436 4.550 -0.040 0.000 0.340 5 Y C -0.835 175.072 175.900 0.011 0.000 1.303 5 Y CA -0.951 57.127 58.100 -0.036 0.000 1.769 5 Y CB -1.055 37.306 38.460 -0.164 0.000 1.804 5 Y HN 0.349 8.892 8.280 0.438 0.000 0.451 6 E N 4.574 124.819 120.200 0.075 0.000 1.858 6 E HA -0.036 4.496 4.350 0.108 -0.117 0.267 6 E C -0.412 176.234 176.600 0.078 0.000 1.215 6 E CA 0.904 57.352 56.400 0.081 0.000 0.952 6 E CB -0.336 29.389 29.700 0.042 0.000 1.058 6 E HN -0.240 8.079 8.360 -0.001 0.040 0.407 7 T N 5.196 119.815 114.554 0.108 0.000 2.819 7 T HA 0.335 4.727 4.350 0.071 0.000 0.271 7 T C -2.091 172.664 174.700 0.092 0.000 0.986 7 T CA -1.875 60.280 62.100 0.093 0.000 0.989 7 T CB 1.638 70.571 68.868 0.109 0.000 1.396 7 T HN 0.153 8.473 8.240 0.134 0.000 0.597 8 E N -3.497 116.751 120.200 0.081 0.000 2.422 8 E HA 0.665 5.340 4.350 0.102 -0.264 0.280 8 E C -1.863 174.776 176.600 0.064 0.000 1.091 8 E CA -0.882 55.567 56.400 0.082 0.000 0.849 8 E CB 3.108 32.850 29.700 0.070 0.000 1.353 8 E HN -0.045 8.358 8.360 0.071 0.000 0.449 9 T N -0.837 113.754 114.554 0.061 0.000 2.804 9 T HA 0.382 4.747 4.350 0.024 0.000 0.290 9 T C -1.804 172.908 174.700 0.020 0.000 1.099 9 T CA -2.601 59.519 62.100 0.032 0.000 1.011 9 T CB 2.143 71.026 68.868 0.025 0.000 1.291 9 T HN 0.437 8.611 8.240 0.075 0.111 0.523 10 T N 0.523 115.075 114.554 -0.003 0.000 2.876 10 T HA 0.469 4.823 4.350 0.006 0.000 0.289 10 T C -1.406 173.274 174.700 -0.033 0.000 1.014 10 T CA -1.250 60.846 62.100 -0.007 0.000 0.986 10 T CB 2.335 71.201 68.868 -0.004 0.000 1.021 10 T HN 0.128 8.359 8.240 -0.015 0.000 0.458 11 S N 2.474 118.155 115.700 -0.031 0.000 2.540 11 S HA 0.209 4.793 4.470 -0.068 -0.155 0.275 11 S C -0.430 174.150 174.600 -0.032 0.000 1.123 11 S CA -2.105 56.062 58.200 -0.054 0.000 0.907 11 S CB 2.592 65.742 63.200 -0.084 0.000 1.081 11 S HN 0.251 8.553 8.310 -0.013 0.000 0.476 12 V N 5.294 125.188 119.914 -0.032 0.000 2.548 12 V HA -0.122 3.992 4.120 -0.010 0.000 0.249 12 V C -0.758 175.329 176.094 -0.013 0.000 1.055 12 V CA 1.284 63.574 62.300 -0.017 0.000 1.065 12 V CB 0.357 32.171 31.823 -0.015 0.000 0.681 12 V HN 0.087 8.499 8.190 -0.043 -0.248 0.462 13 I N 0.486 121.044 120.570 -0.021 0.000 2.692 13 I HA -0.083 4.086 4.170 -0.003 0.000 0.284 13 I C -1.564 174.541 176.117 -0.021 0.000 1.159 13 I CA -3.184 58.108 61.300 -0.014 0.000 1.423 13 I CB -1.870 36.119 38.000 -0.018 0.000 1.380 13 I HN -0.934 7.394 8.210 -0.034 -0.137 0.580 14 P HA 0.048 4.463 4.420 -0.009 0.000 0.270 14 P C -0.027 177.208 177.300 -0.109 0.000 1.223 14 P CA -0.385 62.696 63.100 -0.031 0.000 0.785 14 P CB 0.895 32.590 31.700 -0.009 0.000 0.923 15 A N 2.665 125.395 122.820 -0.149 0.000 1.837 15 A HA -0.432 3.759 4.320 -0.214 0.000 0.216 15 A C 1.498 178.537 177.584 -0.909 0.000 1.210 15 A CA 3.894 55.697 52.037 -0.390 0.000 0.632 15 A CB -0.846 18.041 19.000 -0.188 0.000 0.843 15 A HN 0.172 8.293 8.150 -0.049 0.000 0.448 16 A N -0.431 121.509 122.820 -1.466 0.000 1.882 16 A HA -0.528 2.596 4.320 -1.995 0.000 0.220 16 A C 2.207 179.582 177.584 -0.348 0.000 1.253 16 A CA 3.629 54.977 52.037 -1.148 0.000 0.664 16 A CB -1.132 17.766 19.000 -0.169 0.000 0.838 16 A HN 0.492 7.979 8.150 -1.106 0.000 0.460 17 R N -1.713 118.692 120.500 -0.158 0.000 2.097 17 R HA -0.356 4.016 4.340 0.054 0.000 0.236 17 R C 2.720 178.987 176.300 -0.055 0.000 1.135 17 R CA 3.194 59.281 56.100 -0.021 0.000 0.934 17 R CB -0.740 29.570 30.300 0.017 0.000 0.846 17 R HN -0.302 7.879 8.270 -0.149 0.000 0.431 18 L N -1.212 119.969 121.223 -0.069 0.000 2.137 18 L HA -0.415 3.934 4.340 0.015 0.000 0.213 18 L C 2.190 179.064 176.870 0.007 0.000 1.085 18 L CA 3.175 58.013 54.840 -0.004 0.000 0.760 18 L CB -0.182 41.881 42.059 0.007 0.000 0.893 18 L HN -0.316 7.857 8.230 -0.096 0.000 0.434 19 F N 0.236 120.034 119.950 -0.254 0.000 2.074 19 F HA -0.446 3.937 4.527 -0.241 0.000 0.293 19 F C 1.060 176.667 175.800 -0.321 0.000 1.116 19 F CA 3.698 61.525 58.000 -0.289 0.000 1.212 19 F CB 0.243 39.025 39.000 -0.364 0.000 0.998 19 F HN -0.042 8.073 8.300 -0.073 0.141 0.471 20 K N -2.833 117.481 120.400 -0.142 0.000 2.281 20 K HA -0.365 3.828 4.320 -0.211 0.000 0.203 20 K C 1.305 177.602 176.600 -0.506 0.000 1.046 20 K CA 2.741 58.926 56.287 -0.171 0.000 0.938 20 K CB -0.026 32.564 32.500 0.150 0.000 0.737 20 K HN -0.114 8.169 8.250 0.054 0.000 0.458 21 A N -2.737 119.639 122.820 -0.739 0.000 1.969 21 A HA 0.078 2.758 4.320 -2.733 0.000 0.205 21 A C 0.852 178.018 177.584 -0.697 0.000 1.364 21 A CA 1.465 52.602 52.037 -1.500 0.000 0.756 21 A CB 0.714 18.974 19.000 -1.234 0.000 0.988 21 A HN -0.139 7.716 8.150 -0.430 0.037 0.490 22 F N -1.733 117.931 119.950 -0.477 0.000 2.710 22 F HA -0.068 4.429 4.527 -0.050 0.000 0.298 22 F C -0.385 175.258 175.800 -0.261 0.000 1.137 22 F CA 1.441 59.317 58.000 -0.207 0.000 1.444 22 F CB 1.058 39.991 39.000 -0.112 0.000 1.111 22 F HN -0.463 7.648 8.300 -0.148 0.100 0.580 23 I N -2.925 117.176 120.570 -0.782 0.000 4.403 23 I HA -0.012 3.457 4.170 -1.169 0.000 0.331 23 I C -0.288 175.127 176.117 -1.171 0.000 1.327 23 I CA 0.597 61.231 61.300 -1.111 0.000 1.175 23 I CB 1.970 39.344 38.000 -1.044 0.000 1.165 23 I HN -0.475 7.218 8.210 -0.642 0.132 0.413 24 L N -2.675 117.969 121.223 -0.966 0.000 2.672 24 L HA 0.155 4.062 4.340 -0.722 0.000 0.236 24 L C -0.214 176.363 176.870 -0.489 0.000 1.092 24 L CA 0.833 55.243 54.840 -0.716 0.000 0.887 24 L CB 1.372 43.077 42.059 -0.591 0.000 1.168 24 L HN -0.199 7.514 8.230 -0.861 0.000 0.502 25 D N -1.863 118.204 120.400 -0.555 0.000 2.908 25 D HA 0.091 4.544 4.640 -0.313 0.000 0.361 25 D C 0.204 176.143 176.300 -0.602 0.000 1.416 25 D CA -0.046 53.711 54.000 -0.405 0.000 0.796 25 D CB 0.815 41.538 40.800 -0.130 0.000 1.185 25 D HN -0.861 7.101 8.370 -0.679 0.000 0.451 26 G N 0.090 108.319 108.800 -0.951 0.000 2.511 26 G HA2 -0.259 2.734 3.960 -1.612 0.000 0.217 26 G HA3 -0.259 1.837 3.960 -3.106 0.000 0.217 26 G C 0.603 174.686 174.900 -1.362 0.000 1.133 26 G CA 0.995 44.932 45.100 -1.938 0.000 0.792 26 G HN 0.263 8.021 8.290 -0.887 0.000 0.539 27 D N 0.070 120.017 120.400 -0.754 0.000 2.178 27 D HA -0.176 4.243 4.640 -0.370 0.000 0.202 27 D C 0.637 176.779 176.300 -0.264 0.000 0.974 27 D CA 2.836 56.591 54.000 -0.408 0.000 0.841 27 D CB -0.237 40.389 40.800 -0.289 0.000 0.953 27 D HN 0.274 8.206 8.370 -0.679 0.031 0.478 28 N N -2.895 115.651 118.700 -0.257 0.000 2.321 28 N HA 0.031 4.708 4.740 -0.106 0.000 0.242 28 N C -0.823 174.586 175.510 -0.168 0.000 1.141 28 N CA -0.369 52.593 53.050 -0.147 0.000 0.864 28 N CB 0.083 38.513 38.487 -0.095 0.000 1.100 28 N HN -0.362 7.806 8.380 -0.320 0.019 0.510 29 L N -2.340 118.759 121.223 -0.207 0.000 2.511 29 L HA 0.196 4.377 4.340 -0.265 0.000 0.173 29 L C 0.998 177.926 176.870 0.097 0.000 1.160 29 L CA 1.560 56.294 54.840 -0.177 0.000 0.964 29 L CB 1.092 42.986 42.059 -0.274 0.000 1.892 29 L HN -0.637 7.246 8.230 -0.266 0.187 0.497 30 F N -0.588 119.297 119.950 -0.108 0.000 2.063 30 F HA -0.337 4.188 4.527 -0.002 0.000 0.296 30 F C -0.177 175.616 175.800 -0.012 0.000 1.093 30 F CA 3.820 61.800 58.000 -0.032 0.000 1.229 30 F CB -3.630 35.353 39.000 -0.027 0.000 0.971 30 F HN -0.237 8.047 8.300 0.142 0.101 0.491 31 P HA -0.084 4.597 4.420 0.120 -0.189 0.214 31 P C 0.509 177.858 177.300 0.081 0.000 1.162 31 P CA 1.866 65.032 63.100 0.109 0.000 0.874 31 P CB 0.030 31.767 31.700 0.061 0.000 0.784 32 K N -3.341 117.094 120.400 0.058 0.000 1.967 32 K HA -0.193 4.170 4.320 0.071 0.000 0.212 32 K C 1.939 178.591 176.600 0.087 0.000 1.044 32 K CA 2.738 59.064 56.287 0.064 0.000 0.942 32 K CB -0.080 32.443 32.500 0.039 0.000 0.726 32 K HN -0.363 7.858 8.250 0.037 0.051 0.440 33 V N -7.534 112.419 119.914 0.066 0.000 3.078 33 V HA -0.163 4.056 4.120 0.165 0.000 0.265 33 V C -0.994 175.151 176.094 0.084 0.000 1.122 33 V CA 1.132 63.495 62.300 0.105 0.000 1.141 33 V CB 0.183 32.038 31.823 0.054 0.000 0.735 33 V HN -0.259 7.847 8.190 -0.000 0.084 0.498 34 A N -1.402 121.465 122.820 0.079 0.000 3.409 34 A HA 0.506 4.850 4.320 0.041 0.000 0.282 34 A C -2.590 175.037 177.584 0.071 0.000 1.064 34 A CA -1.596 50.474 52.037 0.055 0.000 0.889 34 A CB -0.292 18.719 19.000 0.018 0.000 1.251 34 A HN -0.623 7.358 8.150 0.092 0.225 0.538 35 P HA 0.020 4.681 4.420 0.082 -0.191 0.230 35 P C 0.260 177.598 177.300 0.063 0.000 1.158 35 P CA 1.046 64.188 63.100 0.070 0.000 0.769 35 P CB 0.290 32.025 31.700 0.060 0.000 0.807 36 Q N -2.404 117.423 119.800 0.046 0.000 2.432 36 Q HA -0.093 4.265 4.340 0.030 0.000 0.205 36 Q C -0.678 175.339 176.000 0.029 0.000 0.945 36 Q CA 1.108 56.929 55.803 0.029 0.000 0.924 36 Q CB -0.017 28.727 28.738 0.010 0.000 1.016 36 Q HN 0.055 8.283 8.270 0.041 0.066 0.503 37 A N -1.810 121.039 122.820 0.048 0.000 1.988 37 A HA 0.112 4.436 4.320 0.008 0.000 0.201 37 A C -0.484 177.228 177.584 0.214 0.000 1.410 37 A CA 0.866 52.938 52.037 0.057 0.000 0.832 37 A CB 2.244 21.241 19.000 -0.005 0.000 0.981 37 A HN -0.377 7.636 8.150 0.055 0.170 0.492 38 I N -4.278 116.422 120.570 0.217 0.000 2.910 38 I HA 0.078 4.528 4.170 0.467 0.000 0.310 38 I C -1.528 174.692 176.117 0.170 0.000 1.043 38 I CA -0.371 61.099 61.300 0.284 0.000 1.053 38 I CB 4.358 42.525 38.000 0.278 0.000 1.242 38 I HN -0.404 7.895 8.210 0.148 0.000 0.452 39 S N 1.273 117.036 115.700 0.105 0.000 2.670 39 S HA 0.190 4.704 4.470 0.073 0.000 0.241 39 S C -1.167 173.446 174.600 0.021 0.000 1.077 39 S CA -0.078 58.160 58.200 0.062 0.000 0.899 39 S CB 1.576 64.812 63.200 0.060 0.000 0.835 39 S HN -0.018 8.325 8.310 0.055 0.000 0.481 40 S N -1.416 114.274 115.700 -0.016 0.000 2.756 40 S HA 0.060 4.515 4.470 -0.026 0.000 0.295 40 S C -2.635 171.923 174.600 -0.070 0.000 0.945 40 S CA 0.114 58.294 58.200 -0.033 0.000 0.838 40 S CB 1.028 64.214 63.200 -0.022 0.000 1.042 40 S HN -0.662 7.622 8.310 -0.043 0.000 0.467 41 V N 3.167 123.036 119.914 -0.074 0.000 2.612 41 V HA 0.289 4.484 4.120 -0.101 -0.135 0.301 41 V C -0.865 175.193 176.094 -0.061 0.000 1.046 41 V CA -2.703 59.545 62.300 -0.086 0.000 0.946 41 V CB 1.988 33.745 31.823 -0.109 0.000 1.003 41 V HN 0.477 8.625 8.190 -0.070 0.000 0.459 42 E N 6.575 126.747 120.200 -0.046 0.000 2.281 42 E HA 0.320 4.652 4.350 -0.031 0.000 0.266 42 E C -1.461 175.129 176.600 -0.016 0.000 0.893 42 E CA -0.990 55.394 56.400 -0.027 0.000 0.798 42 E CB 1.627 31.319 29.700 -0.013 0.000 1.245 42 E HN 0.151 8.361 8.360 -0.048 0.121 0.410 43 N N 2.025 120.713 118.700 -0.020 0.000 2.496 43 N HA -0.183 4.553 4.740 -0.006 0.000 0.352 43 N C -1.212 174.287 175.510 -0.018 0.000 1.492 43 N CA 0.606 53.648 53.050 -0.012 0.000 3.027 43 N CB 0.548 39.031 38.487 -0.005 0.000 1.475 43 N HN 0.336 8.701 8.380 -0.026 0.000 1.331 44 I N 1.466 122.023 120.570 -0.022 0.000 4.013 44 I HA -0.389 3.770 4.170 -0.019 0.000 0.126 44 I C -0.793 175.315 176.117 -0.016 0.000 1.122 44 I CA 1.255 62.540 61.300 -0.024 0.000 2.729 44 I CB -0.819 37.155 38.000 -0.044 0.000 1.642 44 I HN -0.182 8.015 8.210 -0.022 0.000 0.341 45 E N 1.312 121.506 120.200 -0.009 0.000 2.620 45 E HA -0.007 4.338 4.350 -0.008 0.000 0.255 45 E C -0.028 176.571 176.600 -0.002 0.000 1.346 45 E CA -0.694 55.703 56.400 -0.006 0.000 1.013 45 E CB 0.834 30.532 29.700 -0.003 0.000 1.131 45 E HN -0.152 8.182 8.360 -0.007 0.022 0.608 46 G N -1.149 107.650 108.800 -0.000 0.000 4.232 46 G HA2 0.055 4.018 3.960 0.005 0.000 0.304 46 G HA3 0.055 4.017 3.960 0.003 0.000 0.304 46 G C -1.263 173.640 174.900 0.003 0.000 1.295 46 G CA -0.145 44.957 45.100 0.003 0.000 1.398 46 G HN 0.375 8.664 8.290 -0.001 0.000 0.571 47 N N 1.823 120.525 118.700 0.004 0.000 2.407 47 N HA 0.053 4.795 4.740 0.003 0.000 0.182 47 N C 0.868 176.381 175.510 0.005 0.000 1.079 47 N CA 0.696 53.748 53.050 0.004 0.000 0.882 47 N CB 0.890 39.379 38.487 0.003 0.000 1.106 47 N HN -0.168 8.168 8.380 0.004 0.046 0.461 48 G N -2.854 105.950 108.800 0.007 0.000 3.443 48 G HA2 0.241 4.205 3.960 0.006 0.000 0.252 48 G HA3 0.241 4.205 3.960 0.007 0.000 0.252 48 G C -0.112 174.795 174.900 0.013 0.000 1.015 48 G CA -0.860 44.244 45.100 0.008 0.000 0.891 48 G HN -0.267 8.027 8.290 0.007 0.000 0.510 49 G N 1.280 110.089 108.800 0.014 0.000 2.752 49 G HA2 -0.331 3.641 3.960 0.020 0.000 0.349 49 G HA3 -0.331 3.641 3.960 0.020 0.000 0.349 49 G C -1.735 173.183 174.900 0.029 0.000 1.181 49 G CA 0.296 45.408 45.100 0.021 0.000 0.949 49 G HN -0.009 8.288 8.290 0.011 0.000 0.562 50 P HA -0.095 4.358 4.420 0.055 0.000 0.263 50 P C -1.179 176.139 177.300 0.029 0.000 1.601 50 P CA -0.541 62.583 63.100 0.040 0.000 1.161 50 P CB -1.136 30.587 31.700 0.038 0.000 1.730 51 G N 4.669 113.487 108.800 0.030 0.000 2.157 51 G HA2 -0.210 3.868 3.960 0.014 0.000 0.114 51 G HA3 -0.210 3.755 3.960 0.007 0.000 0.114 51 G C -0.428 174.479 174.900 0.013 0.000 1.041 51 G CA -0.395 44.715 45.100 0.015 0.000 0.714 51 G HN -0.176 8.139 8.290 0.041 0.000 0.492 52 T N 1.217 115.783 114.554 0.020 0.000 2.753 52 T HA 0.088 4.444 4.350 0.009 0.000 0.309 52 T C -0.822 173.886 174.700 0.013 0.000 1.043 52 T CA -0.500 61.608 62.100 0.014 0.000 0.964 52 T CB 0.796 69.672 68.868 0.014 0.000 1.206 52 T HN -0.700 7.557 8.240 0.029 0.000 0.528 53 I N -1.081 119.494 120.570 0.009 0.000 3.108 53 I HA 0.765 5.135 4.170 0.012 -0.192 0.312 53 I C -1.549 174.570 176.117 0.003 0.000 1.095 53 I CA -2.010 59.294 61.300 0.008 0.000 1.000 53 I CB 4.706 42.709 38.000 0.005 0.000 1.229 53 I HN -0.107 8.107 8.210 0.007 0.000 0.454 54 K N -1.808 118.590 120.400 -0.003 0.000 2.527 54 K HA 0.393 4.704 4.320 -0.015 0.000 0.260 54 K C -2.155 174.429 176.600 -0.027 0.000 0.937 54 K CA -1.278 54.998 56.287 -0.018 0.000 0.826 54 K CB 3.187 35.670 32.500 -0.028 0.000 1.359 54 K HN 0.010 8.259 8.250 -0.003 0.000 0.434 55 K N 3.405 123.793 120.400 -0.020 0.000 2.419 55 K HA 0.233 4.533 4.320 -0.033 0.000 0.244 55 K C -1.238 175.325 176.600 -0.061 0.000 1.045 55 K CA -1.088 55.198 56.287 -0.001 0.000 1.004 55 K CB 0.861 33.414 32.500 0.088 0.000 1.376 55 K HN 0.178 8.306 8.250 -0.018 0.111 0.460 56 I N 6.545 127.020 120.570 -0.157 0.000 2.496 56 I HA -0.066 3.982 4.170 -0.202 0.000 0.285 56 I C -1.464 174.372 176.117 -0.469 0.000 1.080 56 I CA 0.031 61.165 61.300 -0.277 0.000 1.404 56 I CB 0.790 38.630 38.000 -0.267 0.000 1.403 56 I HN 0.458 8.565 8.210 -0.171 0.000 0.539 57 S N 7.375 122.811 115.700 -0.439 0.000 2.605 57 S HA 0.377 4.604 4.470 -0.405 0.000 0.308 57 S C -1.144 173.204 174.600 -0.420 0.000 1.113 57 S CA -1.368 56.595 58.200 -0.394 0.000 1.049 57 S CB 1.750 64.889 63.200 -0.102 0.000 1.001 57 S HN 0.103 8.228 8.310 -0.308 0.000 0.480 58 F N 4.168 124.179 119.950 0.103 0.000 2.375 58 F HA 0.117 4.683 4.527 0.065 0.000 0.313 58 F C -1.108 174.726 175.800 0.056 0.000 1.176 58 F CA -1.827 56.215 58.000 0.071 0.000 1.142 58 F CB -1.045 37.994 39.000 0.066 0.000 1.275 58 F HN 0.224 8.199 8.300 -0.542 0.000 0.544 59 P HA -0.001 4.479 4.420 0.100 0.000 0.275 59 P C -0.971 176.399 177.300 0.117 0.000 1.266 59 P CA -0.674 62.504 63.100 0.130 0.000 0.793 59 P CB 0.837 32.596 31.700 0.098 0.000 1.074 60 E N -0.621 119.623 120.200 0.074 0.000 2.470 60 E HA -0.386 4.003 4.350 0.066 0.000 0.258 60 E C 1.167 177.789 176.600 0.037 0.000 1.295 60 E CA 1.202 57.636 56.400 0.056 0.000 1.032 60 E CB 0.227 29.948 29.700 0.036 0.000 0.980 60 E HN 0.065 8.462 8.360 0.062 0.000 0.500 61 G N -0.985 107.825 108.800 0.016 0.000 2.184 61 G HA2 -0.346 3.603 3.960 -0.017 0.000 0.264 61 G HA3 -0.346 3.605 3.960 -0.016 0.000 0.264 61 G C -1.126 173.747 174.900 -0.045 0.000 0.975 61 G CA 0.099 45.191 45.100 -0.014 0.000 0.642 61 G HN 0.237 8.539 8.290 0.020 0.000 0.536 62 L N 0.711 121.921 121.223 -0.022 0.000 2.349 62 L HA 0.211 4.444 4.340 -0.179 0.000 0.275 62 L C -0.610 176.183 176.870 -0.129 0.000 1.115 62 L CA -2.098 52.689 54.840 -0.088 0.000 0.820 62 L CB 0.012 42.104 42.059 0.056 0.000 1.135 62 L HN -0.402 7.765 8.230 0.026 0.078 0.445 63 P HA -0.019 4.315 4.420 -0.143 0.000 0.233 63 P C -0.938 176.315 177.300 -0.078 0.000 1.167 63 P CA 0.810 63.712 63.100 -0.330 0.000 0.770 63 P CB 0.350 31.681 31.700 -0.614 0.000 0.837 64 F N -2.195 117.794 119.950 0.065 0.000 2.982 64 F HA 0.239 4.822 4.527 0.093 0.000 0.227 64 F C -0.199 175.700 175.800 0.165 0.000 1.432 64 F CA -1.235 56.834 58.000 0.116 0.000 0.946 64 F CB 1.204 40.286 39.000 0.138 0.000 1.994 64 F HN -0.462 7.650 8.300 -0.216 0.058 0.462 65 K N -2.346 118.360 120.400 0.510 0.000 2.711 65 K HA 0.204 4.681 4.320 0.261 0.000 0.197 65 K C -1.522 175.375 176.600 0.494 0.000 1.535 65 K CA 0.142 56.645 56.287 0.360 0.000 1.170 65 K CB 2.805 35.431 32.500 0.209 0.000 1.596 65 K HN 0.492 9.118 8.250 0.627 0.000 0.584 66 Y N -6.574 113.876 120.300 0.251 0.000 3.024 66 Y HA 0.081 4.640 4.550 0.015 0.000 0.383 66 Y C -3.322 172.684 175.900 0.176 0.000 1.352 66 Y CA -2.158 56.013 58.100 0.118 0.000 1.115 66 Y CB 0.325 38.782 38.460 -0.005 0.000 2.400 66 Y HN -0.856 7.905 8.280 0.802 0.000 0.394 67 V N -5.765 113.726 119.914 -0.705 0.000 2.737 67 V HA 0.298 3.937 4.120 -0.802 0.000 0.298 67 V C -2.269 173.483 176.094 -0.570 0.000 1.163 67 V CA -1.053 60.865 62.300 -0.637 0.000 0.925 67 V CB 2.387 34.195 31.823 -0.025 0.000 1.037 67 V HN 0.260 8.128 8.190 -0.536 0.000 0.433 68 K N 5.630 125.697 120.400 -0.555 0.000 2.201 68 K HA 0.677 5.155 4.320 -0.182 -0.268 0.278 68 K C -1.052 175.483 176.600 -0.108 0.000 1.027 68 K CA -0.691 55.453 56.287 -0.238 0.000 0.909 68 K CB 1.731 34.140 32.500 -0.153 0.000 1.062 68 K HN 0.198 8.056 8.250 -0.654 0.000 0.465 69 D N 3.339 123.720 120.400 -0.032 0.000 2.340 69 D HA 0.404 5.217 4.640 0.057 -0.138 0.240 69 D C -1.424 174.911 176.300 0.059 0.000 1.001 69 D CA -1.046 52.991 54.000 0.060 0.000 0.888 69 D CB 3.680 44.561 40.800 0.135 0.000 1.310 69 D HN 0.037 8.385 8.370 -0.037 0.000 0.474 70 R N 1.830 122.372 120.500 0.070 0.000 2.246 70 R HA 0.371 4.887 4.340 0.022 -0.163 0.332 70 R C 0.678 177.015 176.300 0.062 0.000 0.974 70 R CA -1.880 54.238 56.100 0.030 0.000 0.837 70 R CB 0.958 31.238 30.300 -0.033 0.000 1.145 70 R HN 0.187 8.388 8.270 0.084 0.120 0.467 71 V N 4.488 124.442 119.914 0.066 0.000 2.568 71 V HA -0.345 3.837 4.120 0.103 0.000 0.253 71 V C -0.780 175.308 176.094 -0.011 0.000 1.072 71 V CA 1.520 63.863 62.300 0.072 0.000 1.084 71 V CB 0.561 32.448 31.823 0.107 0.000 0.676 71 V HN 0.017 8.241 8.190 0.056 0.000 0.469 72 D N -3.117 117.276 120.400 -0.012 0.000 2.704 72 D HA -0.339 4.287 4.640 -0.024 0.000 0.232 72 D C -1.683 174.612 176.300 -0.008 0.000 1.183 72 D CA 1.491 55.472 54.000 -0.032 0.000 0.647 72 D CB -1.075 39.676 40.800 -0.081 0.000 1.013 72 D HN 0.216 8.556 8.370 -0.000 0.030 0.415 73 E N -7.899 112.320 120.200 0.032 0.000 8.706 73 E HA -0.347 4.052 4.350 0.081 0.000 0.467 73 E C -2.401 174.273 176.600 0.123 0.000 1.156 73 E CA 1.005 57.447 56.400 0.070 0.000 2.010 73 E CB 0.422 30.151 29.700 0.049 0.000 1.008 73 E HN -0.047 8.427 8.360 0.036 -0.092 0.266 74 V N -0.466 119.563 119.914 0.192 0.000 3.114 74 V HA 0.124 4.466 4.120 0.369 0.000 0.308 74 V C -1.275 175.003 176.094 0.308 0.000 1.168 74 V CA -1.688 60.812 62.300 0.334 0.000 1.015 74 V CB 3.098 35.165 31.823 0.407 0.000 1.050 74 V HN 0.153 8.442 8.190 0.164 0.000 0.433 75 D N 1.700 122.317 120.400 0.363 0.000 2.538 75 D HA 0.256 5.005 4.640 0.181 0.000 0.262 75 D C -1.668 174.773 176.300 0.234 0.000 1.186 75 D CA -1.329 52.799 54.000 0.213 0.000 1.090 75 D CB 2.053 42.903 40.800 0.083 0.000 1.187 75 D HN 0.135 8.799 8.370 0.490 0.000 0.614 76 H N -4.069 114.905 119.070 -0.160 0.000 1.802 76 H HA -0.068 4.104 4.556 -0.639 0.000 0.115 76 H C 1.180 176.333 175.328 -0.292 0.000 1.253 76 H CA 2.207 58.115 56.048 -0.234 0.000 0.500 76 H CB 0.772 30.589 29.762 0.092 0.000 0.330 76 H HN -0.006 8.223 8.280 -0.084 0.000 0.208 77 T N 3.895 118.405 114.554 -0.074 0.000 2.652 77 T HA -0.245 3.967 4.350 -0.229 0.000 0.267 77 T C 0.744 174.980 174.700 -0.774 0.000 1.039 77 T CA 3.845 65.764 62.100 -0.302 0.000 1.153 77 T CB -0.301 68.468 68.868 -0.166 0.000 0.863 77 T HN 0.252 8.512 8.240 0.034 0.000 0.428 78 N N -0.621 117.749 118.700 -0.550 0.000 2.313 78 N HA 0.067 4.405 4.740 -0.670 0.000 0.207 78 N C -1.250 173.968 175.510 -0.487 0.000 1.141 78 N CA 0.041 52.758 53.050 -0.555 0.000 0.830 78 N CB 0.428 38.770 38.487 -0.241 0.000 1.008 78 N HN -0.461 7.723 8.380 -0.327 0.000 0.481 79 F N -4.234 115.472 119.950 -0.406 0.000 2.667 79 F HA -0.422 3.163 4.527 -1.569 0.000 0.250 79 F C -1.312 174.299 175.800 -0.314 0.000 1.029 79 F CA -0.179 57.414 58.000 -0.679 0.000 0.944 79 F CB -2.845 35.968 39.000 -0.312 0.000 0.994 79 F HN -0.467 7.099 8.300 -0.832 0.234 0.842 80 K N -0.393 119.952 120.400 -0.091 0.000 2.371 80 K HA 0.550 5.156 4.320 0.213 -0.158 0.251 80 K C -2.338 174.517 176.600 0.425 0.000 0.934 80 K CA -1.519 54.872 56.287 0.172 0.000 0.798 80 K CB 4.504 37.055 32.500 0.086 0.000 1.204 80 K HN -0.640 7.433 8.250 -0.295 0.000 0.427 81 Y N 3.691 124.149 120.300 0.264 0.000 2.344 81 Y HA 0.199 4.910 4.550 0.269 0.000 0.328 81 Y C -2.825 173.230 175.900 0.257 0.000 1.067 81 Y CA -1.453 56.809 58.100 0.270 0.000 1.247 81 Y CB 2.532 41.139 38.460 0.245 0.000 1.113 81 Y HN 0.547 9.066 8.280 0.399 0.000 0.465 82 N N 10.357 129.000 118.700 -0.096 0.000 2.500 82 N HA 0.407 5.331 4.740 -0.070 -0.226 0.236 82 N C -2.054 173.290 175.510 -0.277 0.000 1.022 82 N CA -0.590 52.380 53.050 -0.133 0.000 0.935 82 N CB 1.471 39.933 38.487 -0.043 0.000 1.147 82 N HN 0.026 8.415 8.380 0.015 0.000 0.512 83 Y N 3.006 122.997 120.300 -0.516 0.000 2.944 83 Y HA 0.931 5.413 4.550 -0.345 -0.139 0.312 83 Y C -2.554 173.219 175.900 -0.211 0.000 1.417 83 Y CA -2.502 55.339 58.100 -0.430 0.000 1.105 83 Y CB 2.781 40.832 38.460 -0.682 0.000 1.364 83 Y HN 0.259 8.424 8.280 -0.192 0.000 0.540 84 S N -3.017 112.393 115.700 -0.484 0.000 2.638 84 S HA 0.355 4.453 4.470 -0.746 -0.075 0.274 84 S C -0.376 174.089 174.600 -0.225 0.000 1.157 84 S CA -1.861 56.032 58.200 -0.512 0.000 0.826 84 S CB 2.802 65.838 63.200 -0.274 0.000 1.139 84 S HN 0.020 8.264 8.310 0.031 0.086 0.474 85 V N 2.761 122.547 119.914 -0.213 0.000 3.379 85 V HA 0.118 4.438 4.120 0.037 -0.179 0.249 85 V C 0.260 176.283 176.094 -0.118 0.000 1.184 85 V CA -0.250 62.001 62.300 -0.081 0.000 1.106 85 V CB 1.390 33.147 31.823 -0.110 0.000 0.826 85 V HN 0.342 8.359 8.190 -0.289 0.000 0.465 86 I N -5.691 114.788 120.570 -0.152 0.000 4.909 86 I HA -0.490 3.597 4.170 -0.137 0.000 0.038 86 I C -1.363 174.679 176.117 -0.124 0.000 0.635 86 I CA 1.758 62.980 61.300 -0.130 0.000 0.209 86 I CB -1.436 36.503 38.000 -0.102 0.000 0.322 86 I HN -0.887 7.210 8.210 -0.187 0.000 0.152 87 E N 3.322 123.464 120.200 -0.097 0.000 2.414 87 E HA -0.166 4.139 4.350 -0.075 0.000 0.263 87 E C -0.348 176.147 176.600 -0.176 0.000 1.000 87 E CA 1.326 57.675 56.400 -0.085 0.000 0.914 87 E CB 0.695 30.389 29.700 -0.010 0.000 0.948 87 E HN -0.054 8.259 8.360 -0.077 0.000 0.444 88 G N 0.881 109.576 108.800 -0.175 0.000 2.351 88 G HA2 -0.166 3.700 3.960 -0.295 0.000 0.472 88 G HA3 -0.166 3.586 3.960 -0.347 0.000 0.472 88 G C -1.749 173.027 174.900 -0.206 0.000 1.570 88 G CA -0.417 44.524 45.100 -0.265 0.000 0.921 88 G HN 0.083 8.300 8.290 -0.121 0.000 0.674 89 G N 1.950 110.633 108.800 -0.195 0.000 2.488 89 G HA2 -0.241 3.590 3.960 -0.215 0.000 0.237 89 G HA3 -0.241 3.510 3.960 -0.349 0.000 0.237 89 G C -2.700 171.304 174.900 -1.493 0.000 1.209 89 G CA -0.316 44.444 45.100 -0.567 0.000 0.929 89 G HN -0.304 7.969 8.290 -0.029 0.000 0.578 90 P HA 0.140 3.799 4.420 -1.270 0.000 0.253 90 P C -0.327 176.721 177.300 -0.420 0.000 1.508 90 P CA -0.445 62.051 63.100 -1.006 0.000 0.883 90 P CB -0.485 30.980 31.700 -0.391 0.000 1.519 91 I N -5.105 115.248 120.570 -0.361 0.000 3.224 91 I HA -0.300 3.934 4.170 -0.169 -0.166 0.306 91 I C 1.332 177.378 176.117 -0.118 0.000 1.231 91 I CA 1.311 62.501 61.300 -0.185 0.000 1.421 91 I CB -0.239 37.682 38.000 -0.132 0.000 1.315 91 I HN -0.573 7.245 8.210 -0.451 0.122 0.581 92 G N 3.118 111.878 108.800 -0.067 0.000 2.615 92 G HA2 -0.379 3.573 3.960 -0.014 0.000 0.218 92 G HA3 -0.379 3.565 3.960 -0.028 0.000 0.218 92 G C -1.421 173.470 174.900 -0.016 0.000 1.339 92 G CA -0.652 44.430 45.100 -0.030 0.000 0.884 92 G HN -0.336 7.915 8.290 -0.064 0.000 0.559 93 D N -1.948 118.454 120.400 0.004 0.000 4.541 93 D HA -0.388 4.268 4.640 0.028 0.000 0.209 93 D C -0.558 175.766 176.300 0.041 0.000 0.584 93 D CA 2.857 56.869 54.000 0.019 0.000 1.297 93 D CB -0.522 40.280 40.800 0.004 0.000 0.807 93 D HN 0.271 8.645 8.370 0.007 0.000 0.433 94 T N -1.813 112.763 114.554 0.036 0.000 3.823 94 T HA 0.110 4.511 4.350 0.085 0.000 0.261 94 T C -1.859 172.877 174.700 0.060 0.000 0.983 94 T CA -0.963 61.177 62.100 0.068 0.000 1.151 94 T CB 0.185 69.102 68.868 0.083 0.000 1.062 94 T HN 0.049 8.297 8.240 0.014 0.000 0.542 95 L N 0.338 121.578 121.223 0.029 0.000 2.847 95 L HA 0.166 4.539 4.340 0.055 0.000 0.243 95 L C -2.101 174.745 176.870 -0.040 0.000 0.978 95 L CA 0.471 55.312 54.840 0.001 0.000 1.030 95 L CB 1.323 43.351 42.059 -0.050 0.000 1.351 95 L HN -0.558 7.682 8.230 0.016 0.000 0.512 96 E N 3.345 123.542 120.200 -0.004 0.000 2.099 96 E HA -0.026 4.299 4.350 -0.042 0.000 0.191 96 E C -0.336 176.232 176.600 -0.053 0.000 0.962 96 E CA 2.450 58.835 56.400 -0.025 0.000 0.826 96 E CB 1.223 30.927 29.700 0.008 0.000 0.788 96 E HN -0.031 8.354 8.360 0.042 0.000 0.461 97 K N -3.511 116.875 120.400 -0.024 0.000 2.238 97 K HA 0.471 4.721 4.320 -0.117 0.000 0.239 97 K C -1.667 174.873 176.600 -0.100 0.000 0.987 97 K CA -1.325 54.913 56.287 -0.081 0.000 0.857 97 K CB 3.284 35.733 32.500 -0.085 0.000 1.154 97 K HN -0.437 7.837 8.250 0.039 0.000 0.439 98 I N 0.979 121.433 120.570 -0.193 0.000 2.637 98 I HA 0.241 4.516 4.170 -0.047 -0.133 0.285 98 I C -2.091 173.886 176.117 -0.233 0.000 1.222 98 I CA -0.023 61.149 61.300 -0.214 0.000 1.067 98 I CB 3.298 41.038 38.000 -0.434 0.000 1.279 98 I HN 0.538 8.618 8.210 -0.218 0.000 0.441 99 S N 8.510 124.125 115.700 -0.141 0.000 2.429 99 S HA 0.461 4.736 4.470 -0.326 0.000 0.302 99 S C -1.302 173.194 174.600 -0.173 0.000 1.115 99 S CA -0.804 57.266 58.200 -0.217 0.000 1.095 99 S CB 1.265 64.359 63.200 -0.176 0.000 0.987 99 S HN 0.513 8.865 8.310 0.070 0.000 0.474 100 N N 5.777 124.230 118.700 -0.412 0.000 2.342 100 N HA 0.755 5.699 4.740 -0.051 -0.235 0.293 100 N C -1.933 173.468 175.510 -0.182 0.000 1.026 100 N CA -1.357 51.525 53.050 -0.281 0.000 0.857 100 N CB 3.084 41.289 38.487 -0.469 0.000 1.256 100 N HN 0.332 8.303 8.380 -0.680 0.000 0.484 101 E N 4.081 124.294 120.200 0.022 0.000 2.176 101 E HA 0.514 5.023 4.350 0.060 -0.123 0.267 101 E C -1.707 175.001 176.600 0.180 0.000 0.893 101 E CA -1.789 54.661 56.400 0.084 0.000 0.761 101 E CB 2.713 32.449 29.700 0.061 0.000 1.133 101 E HN 0.150 8.444 8.360 0.063 0.103 0.409 102 I N 6.008 126.728 120.570 0.251 0.000 2.603 102 I HA 0.651 5.165 4.170 0.245 -0.197 0.300 102 I C -0.874 175.394 176.117 0.252 0.000 1.017 102 I CA -1.556 59.914 61.300 0.283 0.000 1.098 102 I CB 3.713 41.948 38.000 0.392 0.000 1.279 102 I HN 0.449 8.705 8.210 0.258 0.109 0.437 103 K N 4.642 125.170 120.400 0.214 0.000 2.668 103 K HA 0.520 5.103 4.320 0.192 -0.147 0.246 103 K C -0.877 175.835 176.600 0.187 0.000 0.976 103 K CA -0.835 55.561 56.287 0.183 0.000 0.902 103 K CB 2.414 34.992 32.500 0.130 0.000 1.172 103 K HN 0.378 8.751 8.250 0.205 0.000 0.452 104 I N 5.415 126.121 120.570 0.226 0.000 2.575 104 I HA 0.201 4.646 4.170 0.176 -0.169 0.285 104 I C -0.321 175.928 176.117 0.221 0.000 1.085 104 I CA -0.081 61.346 61.300 0.211 0.000 1.403 104 I CB 0.839 38.963 38.000 0.207 0.000 1.409 104 I HN 0.261 8.625 8.210 0.257 0.000 0.557 105 V N 4.494 124.507 119.914 0.165 0.000 2.577 105 V HA 0.239 4.467 4.120 0.181 0.000 0.303 105 V C -1.577 174.596 176.094 0.132 0.000 1.042 105 V CA -2.326 60.065 62.300 0.151 0.000 0.872 105 V CB 2.740 34.624 31.823 0.101 0.000 0.998 105 V HN 0.379 8.648 8.190 0.132 0.000 0.423 106 A N 7.242 130.156 122.820 0.157 0.000 2.328 106 A HA 0.256 4.760 4.320 0.088 -0.131 0.284 106 A C -0.129 177.503 177.584 0.081 0.000 1.160 106 A CA -0.889 51.218 52.037 0.117 0.000 0.818 106 A CB 1.096 20.197 19.000 0.167 0.000 1.087 106 A HN 0.333 8.599 8.150 0.193 0.000 0.504 107 T N 1.122 115.711 114.554 0.059 0.000 2.918 107 T HA 0.391 4.769 4.350 0.045 0.000 0.286 107 T C 0.101 174.824 174.700 0.039 0.000 1.026 107 T CA -3.514 58.612 62.100 0.045 0.000 1.031 107 T CB 0.367 69.257 68.868 0.036 0.000 1.046 107 T HN -0.026 8.246 8.240 0.053 0.000 0.479 108 P HA 0.024 4.463 4.420 0.032 0.000 0.226 108 P C -0.939 176.375 177.300 0.024 0.000 1.153 108 P CA 1.600 64.717 63.100 0.029 0.000 0.777 108 P CB 0.091 31.805 31.700 0.025 0.000 0.794 109 D N -4.773 115.641 120.400 0.022 0.000 3.279 109 D HA -0.002 4.649 4.640 0.017 0.000 0.336 109 D C -1.537 174.773 176.300 0.016 0.000 1.512 109 D CA -0.127 53.883 54.000 0.018 0.000 0.754 109 D CB -0.140 40.669 40.800 0.015 0.000 1.278 109 D HN -0.430 7.912 8.370 0.024 0.042 0.553 110 G N -1.478 107.333 108.800 0.019 0.000 4.956 110 G HA2 0.122 4.089 3.960 0.012 0.000 0.263 110 G HA3 0.122 4.093 3.960 0.018 0.000 0.263 110 G C -0.370 174.540 174.900 0.016 0.000 0.958 110 G CA -0.042 45.067 45.100 0.016 0.000 0.749 110 G HN -0.103 8.200 8.290 0.022 0.000 0.356 111 G N 1.183 109.993 108.800 0.016 0.000 2.601 111 G HA2 -0.441 3.526 3.960 0.012 0.000 0.306 111 G HA3 -0.441 3.672 3.960 0.005 -0.150 0.306 111 G C -1.527 173.384 174.900 0.019 0.000 1.172 111 G CA 0.655 45.762 45.100 0.012 0.000 0.966 111 G HN -0.242 8.058 8.290 0.017 0.000 0.542 112 S N 1.661 117.370 115.700 0.016 0.000 2.543 112 S HA 0.876 5.575 4.470 0.045 -0.201 0.271 112 S C -1.518 173.102 174.600 0.033 0.000 1.148 112 S CA 0.083 58.300 58.200 0.029 0.000 0.914 112 S CB 3.539 66.746 63.200 0.011 0.000 1.096 112 S HN -0.009 8.305 8.310 0.007 0.000 0.471 113 I N 2.898 123.500 120.570 0.052 0.000 2.359 113 I HA 0.273 4.605 4.170 0.041 -0.138 0.294 113 I C -1.247 174.920 176.117 0.083 0.000 0.987 113 I CA -1.054 60.279 61.300 0.055 0.000 1.225 113 I CB 1.726 39.758 38.000 0.054 0.000 1.366 113 I HN 0.580 8.828 8.210 0.063 0.000 0.466 114 L N 7.963 129.239 121.223 0.088 0.000 2.288 114 L HA 0.220 4.653 4.340 0.155 0.000 0.283 114 L C -1.165 175.785 176.870 0.133 0.000 1.072 114 L CA -0.956 53.964 54.840 0.134 0.000 0.862 114 L CB -0.044 42.105 42.059 0.150 0.000 1.245 114 L HN 0.370 8.531 8.230 0.067 0.109 0.432 115 K N 6.723 127.204 120.400 0.135 0.000 2.278 115 K HA -0.003 4.381 4.320 0.106 0.000 0.289 115 K C -0.917 175.773 176.600 0.150 0.000 1.080 115 K CA 0.281 56.642 56.287 0.123 0.000 0.934 115 K CB -0.627 31.939 32.500 0.109 0.000 1.093 115 K HN 0.190 8.524 8.250 0.140 0.000 0.459 116 I N 5.618 126.279 120.570 0.151 0.000 2.396 116 I HA 0.051 4.348 4.170 0.210 0.000 0.292 116 I C -0.889 175.325 176.117 0.162 0.000 0.999 116 I CA -0.435 60.973 61.300 0.180 0.000 1.310 116 I CB 1.710 39.821 38.000 0.185 0.000 1.404 116 I HN 0.272 8.474 8.210 0.133 0.087 0.496 117 S N 5.068 120.869 115.700 0.168 0.000 2.532 117 S HA 0.254 4.813 4.470 0.148 0.000 0.256 117 S C -1.306 173.402 174.600 0.179 0.000 1.298 117 S CA -1.095 57.197 58.200 0.153 0.000 1.166 117 S CB 0.592 63.864 63.200 0.121 0.000 1.022 117 S HN 0.404 8.825 8.310 0.185 0.000 0.480 118 N N 8.532 127.372 118.700 0.232 0.000 2.508 118 N HA -0.024 5.054 4.740 0.271 -0.175 0.253 118 N C -1.155 174.613 175.510 0.432 0.000 1.145 118 N CA 0.401 53.643 53.050 0.320 0.000 0.973 118 N CB 0.405 39.069 38.487 0.295 0.000 1.305 118 N HN 0.172 8.690 8.380 0.229 0.000 0.506 119 K N 6.070 126.686 120.400 0.360 0.000 2.262 119 K HA 0.389 5.127 4.320 0.365 -0.198 0.288 119 K C -0.955 175.987 176.600 0.569 0.000 1.090 119 K CA -1.412 55.112 56.287 0.395 0.000 0.918 119 K CB -0.041 32.635 32.500 0.294 0.000 1.139 119 K HN -0.070 8.323 8.250 0.238 0.000 0.462 120 Y N 4.940 125.402 120.300 0.270 0.000 2.304 120 Y HA -0.044 4.634 4.550 0.212 0.000 0.328 120 Y C -0.223 175.809 175.900 0.219 0.000 1.123 120 Y CA -0.473 57.782 58.100 0.259 0.000 1.218 120 Y CB 1.472 40.063 38.460 0.218 0.000 1.207 120 Y HN 0.346 9.080 8.280 0.756 0.000 0.495 121 H N 6.040 125.216 119.070 0.177 0.000 2.530 121 H HA 0.378 5.036 4.556 0.170 0.000 0.246 121 H C -0.651 174.753 175.328 0.127 0.000 1.346 121 H CA -1.453 54.677 56.048 0.136 0.000 1.424 121 H CB 0.358 30.140 29.762 0.034 0.000 1.445 121 H HN 0.438 8.882 8.280 0.273 0.000 0.511 122 T N 0.501 115.226 114.554 0.286 0.000 2.900 122 T HA 0.119 4.638 4.350 0.150 -0.079 0.326 122 T C 0.213 175.009 174.700 0.160 0.000 1.145 122 T CA -1.254 60.978 62.100 0.219 0.000 0.963 122 T CB 1.031 70.086 68.868 0.312 0.000 1.512 122 T HN -0.191 8.281 8.240 0.387 0.000 0.552 123 K N 1.349 121.828 120.400 0.131 0.000 2.701 123 K HA 0.140 4.509 4.320 0.082 0.000 0.212 123 K C 0.579 177.229 176.600 0.084 0.000 1.035 123 K CA -0.461 55.880 56.287 0.090 0.000 1.048 123 K CB 0.374 32.913 32.500 0.065 0.000 1.234 123 K HN 0.022 8.353 8.250 0.134 0.000 0.540 124 G N 6.679 115.529 108.800 0.084 0.000 2.614 124 G HA2 -0.510 3.484 3.960 0.057 0.000 0.303 124 G HA3 -0.510 3.475 3.960 0.041 0.000 0.303 124 G C -1.229 173.717 174.900 0.078 0.000 1.270 124 G CA 0.102 45.240 45.100 0.064 0.000 0.988 124 G HN 0.204 8.545 8.290 0.085 0.000 0.551 125 D N 0.089 120.514 120.400 0.042 0.000 3.245 125 D HA -0.313 4.332 4.640 0.008 0.000 0.196 125 D C -0.675 175.623 176.300 -0.003 0.000 1.370 125 D CA 1.278 55.303 54.000 0.043 0.000 1.087 125 D CB -0.196 40.672 40.800 0.113 0.000 0.612 125 D HN -0.085 8.300 8.370 0.025 0.000 0.704 126 H N 0.501 119.606 119.070 0.058 0.000 2.509 126 H HA 0.122 4.714 4.556 0.062 0.000 0.360 126 H C -0.312 175.064 175.328 0.081 0.000 1.398 126 H CA 0.096 56.178 56.048 0.056 0.000 1.429 126 H CB 0.986 30.762 29.762 0.025 0.000 1.611 126 H HN 0.220 8.688 8.280 0.313 0.000 0.606 127 E N -0.934 119.377 120.200 0.185 0.000 2.250 127 E HA 0.051 4.560 4.350 0.265 0.000 0.265 127 E C -0.524 175.889 176.600 -0.313 0.000 1.033 127 E CA -0.997 55.424 56.400 0.035 0.000 0.888 127 E CB 1.417 31.211 29.700 0.156 0.000 1.151 127 E HN 0.103 8.593 8.360 0.216 0.000 0.412 128 V N 0.202 119.527 119.914 -0.981 0.000 2.720 128 V HA -0.266 3.667 4.120 -0.312 0.000 0.307 128 V C 0.219 176.139 176.094 -0.290 0.000 1.071 128 V CA 1.355 63.300 62.300 -0.592 0.000 1.199 128 V CB 0.098 31.413 31.823 -0.848 0.000 0.900 128 V HN 0.056 6.850 8.190 -2.326 0.000 0.494 129 K N 6.170 126.469 120.400 -0.169 0.000 2.262 129 K HA 0.092 4.374 4.320 -0.063 0.000 0.282 129 K C 0.240 176.784 176.600 -0.094 0.000 1.066 129 K CA -0.814 55.418 56.287 -0.091 0.000 0.901 129 K CB 0.709 33.172 32.500 -0.063 0.000 1.089 129 K HN 0.335 8.498 8.250 -0.145 0.000 0.476 130 A N 5.552 128.365 122.820 -0.012 0.000 1.927 130 A HA -0.469 3.903 4.320 0.086 0.000 0.220 130 A C 1.368 178.929 177.584 -0.037 0.000 1.185 130 A CA 3.470 55.525 52.037 0.030 0.000 0.639 130 A CB -0.439 18.606 19.000 0.076 0.000 0.820 130 A HN 0.754 8.912 8.150 0.013 0.000 0.451 131 E N -1.385 118.799 120.200 -0.028 0.000 2.070 131 E HA -0.439 3.901 4.350 -0.018 0.000 0.197 131 E C 1.879 178.459 176.600 -0.035 0.000 1.004 131 E CA 3.182 59.567 56.400 -0.025 0.000 0.805 131 E CB -0.586 29.102 29.700 -0.020 0.000 0.744 131 E HN 0.051 8.396 8.360 -0.020 0.003 0.451 132 Q N -1.056 118.717 119.800 -0.044 0.000 2.096 132 Q HA -0.261 4.089 4.340 0.016 0.000 0.204 132 Q C 2.305 178.279 176.000 -0.044 0.000 0.982 132 Q CA 3.141 58.934 55.803 -0.018 0.000 0.850 132 Q CB -0.332 28.400 28.738 -0.010 0.000 0.901 132 Q HN -0.431 7.721 8.270 -0.052 0.087 0.422 133 V N -1.241 118.560 119.914 -0.187 0.000 2.688 133 V HA -0.344 3.630 4.120 -0.243 0.000 0.256 133 V C 2.500 178.532 176.094 -0.102 0.000 1.084 133 V CA 3.328 65.447 62.300 -0.302 0.000 1.103 133 V CB -1.028 30.376 31.823 -0.698 0.000 0.688 133 V HN -0.159 7.813 8.190 -0.236 0.077 0.480 134 K N 0.259 120.624 120.400 -0.058 0.000 2.076 134 K HA -0.251 4.064 4.320 -0.008 0.000 0.204 134 K C 1.911 178.506 176.600 -0.009 0.000 1.051 134 K CA 3.018 59.294 56.287 -0.019 0.000 0.949 134 K CB -0.046 32.445 32.500 -0.015 0.000 0.726 134 K HN -0.085 7.944 8.250 -0.067 0.181 0.443 135 A N 0.022 122.838 122.820 -0.007 0.000 1.873 135 A HA -0.327 3.978 4.320 -0.025 0.000 0.218 135 A C 1.968 179.553 177.584 0.002 0.000 1.193 135 A CA 3.295 55.327 52.037 -0.008 0.000 0.629 135 A CB -0.983 18.022 19.000 0.008 0.000 0.826 135 A HN -0.091 8.053 8.150 -0.009 0.000 0.447 136 S N -2.087 113.634 115.700 0.036 0.000 2.356 136 S HA -0.283 4.212 4.470 0.042 0.000 0.223 136 S C 2.034 176.668 174.600 0.055 0.000 1.032 136 S CA 3.314 61.550 58.200 0.058 0.000 1.005 136 S CB -0.273 62.994 63.200 0.112 0.000 0.867 136 S HN -0.579 7.759 8.310 0.046 0.000 0.449 137 K N 0.731 121.161 120.400 0.050 0.000 2.360 137 K HA -0.238 4.130 4.320 0.080 0.000 0.201 137 K C 2.124 178.737 176.600 0.022 0.000 1.046 137 K CA 2.061 58.378 56.287 0.051 0.000 0.945 137 K CB -0.421 32.103 32.500 0.039 0.000 0.750 137 K HN -0.570 7.644 8.250 0.038 0.058 0.464 138 E N 0.504 120.705 120.200 0.001 0.000 2.033 138 E HA -0.206 4.131 4.350 -0.022 0.000 0.189 138 E C 1.988 178.566 176.600 -0.037 0.000 0.979 138 E CA 3.080 59.467 56.400 -0.023 0.000 0.802 138 E CB -0.007 29.673 29.700 -0.033 0.000 0.763 138 E HN -0.039 8.124 8.360 0.003 0.199 0.449 139 M N -0.786 118.788 119.600 -0.042 0.000 2.213 139 M HA -0.119 4.312 4.480 -0.082 0.000 0.263 139 M C 2.991 179.261 176.300 -0.050 0.000 1.062 139 M CA 2.881 58.143 55.300 -0.063 0.000 1.105 139 M CB -0.442 32.113 32.600 -0.076 0.000 1.385 139 M HN -0.068 8.201 8.290 -0.035 0.000 0.417 140 G N -1.810 106.990 108.800 0.001 0.000 2.402 140 G HA2 -0.339 3.654 3.960 0.055 0.000 0.216 140 G HA3 -0.339 3.682 3.960 0.100 0.000 0.216 140 G C 0.606 175.504 174.900 -0.004 0.000 1.162 140 G CA 1.932 47.061 45.100 0.048 0.000 0.777 140 G HN 0.181 8.464 8.290 0.017 0.017 0.539 141 E N 2.231 122.413 120.200 -0.029 0.000 2.106 141 E HA -0.306 3.987 4.350 -0.094 0.000 0.192 141 E C 2.165 178.690 176.600 -0.124 0.000 0.984 141 E CA 3.055 59.409 56.400 -0.076 0.000 0.806 141 E CB 0.067 29.739 29.700 -0.046 0.000 0.750 141 E HN -0.258 8.095 8.360 -0.010 0.000 0.458 142 T N 1.148 115.640 114.554 -0.103 0.000 2.708 142 T HA -0.325 3.966 4.350 -0.098 0.000 0.266 142 T C 2.060 176.664 174.700 -0.160 0.000 1.037 142 T CA 3.764 65.797 62.100 -0.111 0.000 1.146 142 T CB -0.548 68.268 68.868 -0.087 0.000 0.865 142 T HN 0.039 8.231 8.240 -0.080 0.000 0.435 143 L N 1.454 122.557 121.223 -0.199 0.000 1.994 143 L HA -0.242 3.936 4.340 -0.269 0.000 0.208 143 L C 1.787 178.425 176.870 -0.387 0.000 1.071 143 L CA 2.813 57.474 54.840 -0.298 0.000 0.745 143 L CB -1.315 40.481 42.059 -0.438 0.000 0.892 143 L HN -0.290 7.841 8.230 -0.165 0.000 0.431 144 L N -0.948 119.903 121.223 -0.621 0.000 2.051 144 L HA -0.466 2.492 4.340 -2.304 0.000 0.214 144 L C 1.722 178.264 176.870 -0.546 0.000 1.076 144 L CA 3.471 57.626 54.840 -1.141 0.000 0.758 144 L CB -0.378 41.194 42.059 -0.811 0.000 0.890 144 L HN -0.014 7.974 8.230 -0.404 0.000 0.433 145 R N -2.282 118.030 120.500 -0.314 0.000 2.081 145 R HA -0.453 3.791 4.340 -0.160 0.000 0.235 145 R C 2.114 178.346 176.300 -0.113 0.000 1.131 145 R CA 3.420 59.416 56.100 -0.173 0.000 0.960 145 R CB -0.218 30.010 30.300 -0.120 0.000 0.856 145 R HN -0.224 7.789 8.270 -0.289 0.084 0.436 146 A N 0.409 123.164 122.820 -0.110 0.000 1.841 146 A HA -0.237 4.093 4.320 0.018 0.000 0.216 146 A C 2.066 179.674 177.584 0.040 0.000 1.199 146 A CA 3.107 55.134 52.037 -0.017 0.000 0.621 146 A CB -0.561 18.423 19.000 -0.026 0.000 0.835 146 A HN -0.084 7.874 8.150 -0.158 0.098 0.445 147 V N -2.588 117.329 119.914 0.006 0.000 2.867 147 V HA -0.450 3.742 4.120 0.119 0.000 0.260 147 V C 2.348 178.492 176.094 0.084 0.000 1.099 147 V CA 3.400 65.751 62.300 0.085 0.000 1.122 147 V CB -1.363 30.554 31.823 0.156 0.000 0.708 147 V HN -0.178 7.977 8.190 -0.059 0.000 0.490 148 E N 0.196 120.372 120.200 -0.039 0.000 2.046 148 E HA -0.262 4.066 4.350 -0.037 0.000 0.190 148 E C 2.083 178.704 176.600 0.035 0.000 0.982 148 E CA 3.349 59.727 56.400 -0.036 0.000 0.800 148 E CB 0.144 29.779 29.700 -0.109 0.000 0.756 148 E HN -0.179 7.944 8.360 -0.111 0.171 0.449 149 S N -1.337 114.395 115.700 0.054 0.000 2.528 149 S HA -0.124 4.370 4.470 0.041 0.000 0.219 149 S C 1.434 176.110 174.600 0.126 0.000 0.985 149 S CA 2.198 60.439 58.200 0.068 0.000 0.914 149 S CB 0.174 63.406 63.200 0.053 0.000 0.776 149 S HN -0.104 8.229 8.310 0.038 0.000 0.526 150 Y N 4.426 124.755 120.300 0.047 0.000 2.242 150 Y HA -0.273 4.371 4.550 0.157 0.000 0.291 150 Y C 0.815 176.768 175.900 0.090 0.000 1.137 150 Y CA 3.768 61.911 58.100 0.071 0.000 1.181 150 Y CB 0.057 38.514 38.460 -0.005 0.000 0.989 150 Y HN -0.156 8.150 8.280 0.271 0.136 0.527 151 L N -3.294 117.909 121.223 -0.035 0.000 2.083 151 L HA -0.437 3.743 4.340 -0.267 0.000 0.209 151 L C 1.570 178.388 176.870 -0.086 0.000 1.083 151 L CA 2.641 57.423 54.840 -0.098 0.000 0.752 151 L CB -0.477 41.646 42.059 0.106 0.000 0.899 151 L HN -0.801 7.563 8.230 0.222 0.000 0.433 152 L N -3.051 118.155 121.223 -0.028 0.000 2.049 152 L HA -0.165 4.166 4.340 -0.015 0.000 0.203 152 L C 2.689 179.545 176.870 -0.023 0.000 1.074 152 L CA 1.063 55.894 54.840 -0.016 0.000 0.749 152 L CB -1.888 40.173 42.059 0.003 0.000 0.907 152 L HN -0.644 7.576 8.230 0.003 0.012 0.439 153 A N -1.375 121.443 122.820 -0.003 0.000 1.873 153 A HA -0.252 4.056 4.320 -0.020 0.000 0.218 153 A C 0.938 178.484 177.584 -0.063 0.000 1.193 153 A CA 2.067 54.101 52.037 -0.005 0.000 0.629 153 A CB -0.153 18.890 19.000 0.071 0.000 0.826 153 A HN -0.400 7.760 8.150 0.017 0.000 0.447 154 H N -1.687 117.231 119.070 -0.254 0.000 2.021 154 H HA -0.073 4.380 4.556 -0.172 0.000 0.333 154 H C 0.863 176.082 175.328 -0.182 0.000 1.934 154 H CA 0.065 55.956 56.048 -0.262 0.000 1.383 154 H CB 0.838 30.279 29.762 -0.534 0.000 1.670 154 H HN -0.363 7.959 8.280 0.069 0.000 0.533 155 S N 0.200 115.887 115.700 -0.021 0.000 3.513 155 S HA -0.026 4.421 4.470 -0.037 0.000 0.209 155 S C -1.133 173.448 174.600 -0.031 0.000 1.446 155 S CA 0.134 58.314 58.200 -0.034 0.000 1.150 155 S CB -0.757 62.425 63.200 -0.030 0.000 1.266 155 S HN 0.292 8.611 8.310 0.014 0.000 0.502 156 D N -0.101 120.277 120.400 -0.037 0.000 2.746 156 D HA -0.453 4.288 4.640 -0.004 -0.104 0.236 156 D C -0.543 175.755 176.300 -0.003 0.000 1.129 156 D CA 1.244 55.237 54.000 -0.012 0.000 0.691 156 D CB -0.724 40.077 40.800 0.003 0.000 1.077 156 D HN -0.510 7.767 8.370 -0.046 0.065 0.432 157 A N -2.917 119.868 122.820 -0.060 0.000 2.615 157 A HA -0.259 3.965 4.320 -0.161 0.000 0.230 157 A C -0.732 176.920 177.584 0.113 0.000 1.062 157 A CA 1.476 53.467 52.037 -0.077 0.000 0.758 157 A CB 0.493 19.447 19.000 -0.077 0.000 0.995 157 A HN -0.278 7.788 8.150 -0.140 0.000 0.511 158 Y N -3.878 116.475 120.300 0.089 0.000 3.057 158 Y HA -0.398 4.194 4.550 0.070 0.000 0.192 158 Y C -2.170 173.767 175.900 0.061 0.000 1.448 158 Y CA 0.232 58.378 58.100 0.077 0.000 1.065 158 Y CB -1.891 36.624 38.460 0.091 0.000 1.369 158 Y HN 0.344 8.278 8.280 -0.578 0.000 0.460 159 N N 0.000 118.769 118.700 0.114 0.000 1.763 159 N HA 0.000 4.807 4.740 0.112 0.000 0.220 159 N CA 0.000 53.106 53.050 0.093 0.000 0.885 159 N CB 0.000 38.519 38.487 0.054 0.000 1.341 159 N HN 0.000 8.407 8.380 0.045 0.000 0.667