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 2dav_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGILF IEKPQGGTVK VGEDITFIAK VKAEDLLRKP TIKWFKGKWM DATA SEQUENCE DLASKAGKHL QLKETFERHS RVYTFEMQII KAKDNFAGNY RCEVTYKDKF DATA SEQUENCE DSCSFDLEVH ESTGTTPNID SGPSSG 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 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 S N 5.325 121.035 115.700 0.016 0.000 2.945 2 S HA 0.145 4.623 4.470 0.014 0.000 0.227 2 S C -0.566 174.045 174.600 0.018 0.000 1.353 2 S CA -0.722 57.487 58.200 0.015 0.000 1.236 2 S CB -0.260 62.949 63.200 0.014 0.000 1.069 2 S HN 0.137 8.457 8.310 0.017 0.000 0.509 3 S N 2.021 117.733 115.700 0.019 0.000 2.566 3 S HA 0.150 4.634 4.470 0.024 0.000 0.324 3 S C -0.413 174.200 174.600 0.021 0.000 1.081 3 S CA 0.236 58.450 58.200 0.023 0.000 1.105 3 S CB 0.916 64.132 63.200 0.026 0.000 0.981 3 S HN -0.459 7.781 8.310 0.018 0.081 0.464 4 G N 2.544 111.357 108.800 0.021 0.000 2.478 4 G HA2 0.423 4.394 3.960 0.019 0.000 0.317 4 G HA3 0.423 4.393 3.960 0.018 0.000 0.317 4 G C -0.631 174.283 174.900 0.024 0.000 1.259 4 G CA -0.238 44.874 45.100 0.020 0.000 0.933 4 G HN 0.051 8.354 8.290 0.021 0.000 0.478 5 S N 1.929 117.644 115.700 0.025 0.000 2.546 5 S HA 0.147 4.635 4.470 0.030 0.000 0.274 5 S C -1.414 173.203 174.600 0.027 0.000 1.121 5 S CA -0.259 57.959 58.200 0.029 0.000 0.887 5 S CB 2.178 65.398 63.200 0.034 0.000 1.094 5 S HN 0.136 8.459 8.310 0.023 0.000 0.474 6 S N 1.623 117.342 115.700 0.030 0.000 2.680 6 S HA 0.113 4.600 4.470 0.027 0.000 0.262 6 S C -0.155 174.465 174.600 0.034 0.000 1.138 6 S CA 0.304 58.521 58.200 0.029 0.000 1.072 6 S CB 0.712 63.928 63.200 0.026 0.000 1.097 6 S HN 0.103 8.433 8.310 0.034 0.000 0.468 7 G N 6.239 115.060 108.800 0.035 0.000 2.357 7 G HA2 -0.265 3.718 3.960 0.038 0.000 0.282 7 G HA3 -0.265 3.718 3.960 0.038 0.000 0.282 7 G C -0.025 174.905 174.900 0.049 0.000 0.910 7 G CA 0.391 45.515 45.100 0.040 0.000 1.267 7 G HN 0.095 8.403 8.290 0.031 0.000 0.476 8 I N -4.652 115.951 120.570 0.054 0.000 2.938 8 I HA -0.017 4.190 4.170 0.062 0.000 0.285 8 I C 0.735 176.903 176.117 0.085 0.000 1.182 8 I CA -0.771 60.569 61.300 0.068 0.000 1.388 8 I CB 0.532 38.578 38.000 0.077 0.000 1.390 8 I HN -0.755 7.484 8.210 0.049 0.000 0.600 9 L N 1.733 123.019 121.223 0.104 0.000 2.145 9 L HA 0.045 4.453 4.340 0.113 0.000 0.201 9 L C 0.737 177.715 176.870 0.179 0.000 1.075 9 L CA 1.459 56.377 54.840 0.130 0.000 0.773 9 L CB 0.618 42.756 42.059 0.132 0.000 0.936 9 L HN 0.079 8.365 8.230 0.093 0.000 0.451 10 F N -0.287 119.655 119.950 -0.014 0.000 2.563 10 F HA -0.161 4.363 4.527 -0.005 0.000 0.323 10 F C 0.802 176.612 175.800 0.017 0.000 1.297 10 F CA -0.182 57.810 58.000 -0.013 0.000 1.026 10 F CB -1.983 36.984 39.000 -0.055 0.000 1.410 10 F HN -0.303 8.155 8.300 0.263 0.000 0.656 11 I N 3.790 124.317 120.570 -0.073 0.000 2.280 11 I HA -0.418 3.740 4.170 -0.020 0.000 0.226 11 I C 0.360 176.397 176.117 -0.133 0.000 0.970 11 I CA 3.202 64.450 61.300 -0.087 0.000 1.279 11 I CB 0.126 38.071 38.000 -0.092 0.000 0.984 11 I HN -0.310 7.866 8.210 -0.031 0.015 0.382 12 E N -0.667 119.371 120.200 -0.271 0.000 2.227 12 E HA 0.006 4.299 4.350 -0.095 0.000 0.268 12 E C -1.409 175.023 176.600 -0.281 0.000 0.990 12 E CA -0.628 55.651 56.400 -0.203 0.000 0.856 12 E CB 2.044 31.656 29.700 -0.147 0.000 1.159 12 E HN -0.599 7.542 8.360 -0.365 0.000 0.401 13 K N 1.351 121.734 120.400 -0.029 0.000 2.426 13 K HA 0.318 4.789 4.320 0.253 0.000 0.251 13 K C -2.622 174.071 176.600 0.155 0.000 0.941 13 K CA -3.263 53.118 56.287 0.157 0.000 0.808 13 K CB 1.753 34.394 32.500 0.234 0.000 1.265 13 K HN 0.005 8.253 8.250 -0.004 0.000 0.432 14 P HA 0.083 4.737 4.420 0.173 -0.130 0.266 14 P C -1.125 176.164 177.300 -0.018 0.000 1.419 14 P CA -0.525 62.659 63.100 0.141 0.000 1.112 14 P CB -0.108 31.710 31.700 0.197 0.000 1.438 15 Q N 4.380 124.199 119.800 0.032 0.000 2.325 15 Q HA -0.142 4.248 4.340 0.082 0.000 0.256 15 Q C 0.523 176.520 176.000 -0.005 0.000 1.142 15 Q CA -0.096 55.727 55.803 0.033 0.000 0.902 15 Q CB -0.841 27.918 28.738 0.035 0.000 1.350 15 Q HN -0.315 7.988 8.270 0.056 0.000 0.449 16 G N 2.416 111.217 108.800 0.001 0.000 2.760 16 G HA2 -0.241 3.700 3.960 -0.032 0.000 0.236 16 G HA3 -0.241 4.132 3.960 0.360 -0.196 0.236 16 G C -1.504 173.472 174.900 0.127 0.000 1.243 16 G CA 0.329 45.497 45.100 0.114 0.000 0.850 16 G HN -0.321 8.044 8.290 0.125 0.000 0.595 17 G N -2.048 106.842 108.800 0.149 0.000 2.772 17 G HA2 0.127 4.104 3.960 0.028 0.000 0.284 17 G HA3 0.127 4.053 3.960 -0.057 0.000 0.284 17 G C -2.630 172.288 174.900 0.031 0.000 1.217 17 G CA 0.305 45.422 45.100 0.030 0.000 0.831 17 G HN -0.400 8.049 8.290 0.265 0.000 0.523 18 T N 1.719 116.237 114.554 -0.060 0.000 2.965 18 T HA 0.482 5.018 4.350 -0.018 -0.197 0.306 18 T C -1.434 173.171 174.700 -0.158 0.000 0.991 18 T CA -0.158 61.878 62.100 -0.106 0.000 1.001 18 T CB 2.118 70.845 68.868 -0.235 0.000 0.984 18 T HN -0.034 8.146 8.240 -0.099 0.000 0.446 19 V N 6.614 126.473 119.914 -0.092 0.000 2.581 19 V HA 0.285 4.327 4.120 -0.130 0.000 0.303 19 V C -2.167 173.890 176.094 -0.062 0.000 1.041 19 V CA -3.413 58.829 62.300 -0.097 0.000 0.907 19 V CB 3.382 35.155 31.823 -0.082 0.000 0.994 19 V HN 0.679 8.858 8.190 -0.018 0.000 0.442 20 K N 6.174 126.536 120.400 -0.063 0.000 2.219 20 K HA 0.024 4.511 4.320 0.042 -0.142 0.258 20 K C 0.232 176.819 176.600 -0.023 0.000 1.008 20 K CA -1.064 55.216 56.287 -0.011 0.000 0.928 20 K CB 0.767 33.259 32.500 -0.013 0.000 0.983 20 K HN -0.285 8.104 8.250 -0.083 -0.189 0.484 21 V N 4.910 124.824 119.914 0.000 0.000 2.458 21 V HA -0.195 4.150 4.120 -0.060 -0.261 0.287 21 V C 1.390 177.450 176.094 -0.055 0.000 1.009 21 V CA 0.663 62.944 62.300 -0.032 0.000 1.091 21 V CB -1.546 30.274 31.823 -0.006 0.000 0.960 21 V HN 0.286 8.497 8.190 0.035 0.000 0.476 22 G N 7.156 115.896 108.800 -0.100 0.000 2.213 22 G HA2 -0.381 3.519 3.960 -0.100 0.000 0.236 22 G HA3 -0.381 3.546 3.960 -0.055 0.000 0.236 22 G C -0.502 174.351 174.900 -0.079 0.000 0.991 22 G CA -0.347 44.702 45.100 -0.085 0.000 0.629 22 G HN 0.235 8.435 8.290 -0.150 0.000 0.517 23 E N 0.571 120.719 120.200 -0.086 0.000 2.622 23 E HA 0.099 4.410 4.350 -0.065 0.000 0.255 23 E C -1.814 174.727 176.600 -0.098 0.000 1.313 23 E CA -0.487 55.865 56.400 -0.081 0.000 1.011 23 E CB 1.078 30.731 29.700 -0.078 0.000 1.173 23 E HN -0.208 7.917 8.360 -0.089 0.182 0.601 24 D N -1.784 118.561 120.400 -0.092 0.000 2.593 24 D HA 0.785 5.621 4.640 -0.095 -0.253 0.251 24 D C -1.037 175.187 176.300 -0.127 0.000 1.140 24 D CA -1.337 52.606 54.000 -0.094 0.000 0.855 24 D CB 1.735 42.493 40.800 -0.070 0.000 1.267 24 D HN 0.074 8.392 8.370 -0.087 0.000 0.532 25 I N 2.167 122.644 120.570 -0.156 0.000 2.740 25 I HA 0.450 4.462 4.170 -0.263 0.000 0.303 25 I C -2.280 173.631 176.117 -0.342 0.000 1.044 25 I CA -1.467 59.666 61.300 -0.278 0.000 1.064 25 I CB 3.526 41.310 38.000 -0.359 0.000 1.249 25 I HN 0.044 8.183 8.210 -0.118 0.000 0.433 26 T N 7.255 121.527 114.554 -0.470 0.000 2.893 26 T HA 0.700 5.164 4.350 -0.268 -0.276 0.293 26 T C -1.119 173.230 174.700 -0.586 0.000 1.027 26 T CA -1.291 60.576 62.100 -0.388 0.000 0.988 26 T CB 2.772 71.530 68.868 -0.184 0.000 1.043 26 T HN -0.060 7.895 8.240 -0.474 0.000 0.461 27 F N 3.140 122.998 119.950 -0.154 0.000 2.523 27 F HA 0.206 4.644 4.527 -0.148 0.000 0.329 27 F C -1.274 174.538 175.800 0.021 0.000 1.061 27 F CA -1.295 56.633 58.000 -0.121 0.000 0.967 27 F CB 3.140 42.030 39.000 -0.184 0.000 1.218 27 F HN -0.325 8.003 8.300 0.048 0.000 0.480 28 I N 0.149 120.861 120.570 0.237 0.000 2.474 28 I HA 0.212 4.509 4.170 0.213 0.000 0.294 28 I C -1.841 174.417 176.117 0.236 0.000 1.005 28 I CA -1.766 59.650 61.300 0.194 0.000 1.113 28 I CB 2.398 40.440 38.000 0.070 0.000 1.289 28 I HN 0.240 8.574 8.210 0.208 0.000 0.436 29 A N 5.852 128.812 122.820 0.234 0.000 2.509 29 A HA 0.284 4.552 4.320 -0.086 0.000 0.282 29 A C -2.821 174.752 177.584 -0.019 0.000 1.054 29 A CA -0.101 51.994 52.037 0.097 0.000 0.820 29 A CB 1.913 21.143 19.000 0.383 0.000 1.333 29 A HN 0.182 8.482 8.150 0.249 0.000 0.409 30 K N 3.563 123.753 120.400 -0.349 0.000 2.221 30 K HA 0.995 5.498 4.320 0.016 -0.173 0.243 30 K C -1.168 175.179 176.600 -0.422 0.000 0.968 30 K CA -1.486 54.672 56.287 -0.214 0.000 0.846 30 K CB 3.631 36.047 32.500 -0.140 0.000 1.141 30 K HN -0.416 7.536 8.250 -0.496 0.000 0.434 31 V N 0.079 119.977 119.914 -0.027 0.000 2.841 31 V HA 0.178 4.289 4.120 -0.015 0.000 0.310 31 V C -2.504 173.655 176.094 0.108 0.000 1.090 31 V CA -2.213 60.134 62.300 0.079 0.000 0.930 31 V CB 4.863 36.863 31.823 0.296 0.000 1.014 31 V HN 0.294 8.549 8.190 0.108 0.000 0.425 32 K N 7.932 128.388 120.400 0.092 0.000 2.349 32 K HA -0.031 4.337 4.320 0.079 0.000 0.289 32 K C -1.140 175.523 176.600 0.106 0.000 1.064 32 K CA -0.210 56.134 56.287 0.095 0.000 0.947 32 K CB 0.149 32.706 32.500 0.095 0.000 1.007 32 K HN -0.397 7.916 8.250 0.104 0.000 0.478 33 A N 5.824 128.724 122.820 0.132 0.000 2.356 33 A HA 0.405 4.771 4.320 0.076 0.000 0.323 33 A C -1.117 176.604 177.584 0.227 0.000 1.119 33 A CA -1.389 50.743 52.037 0.159 0.000 0.790 33 A CB 2.397 21.571 19.000 0.289 0.000 1.273 33 A HN 0.134 8.364 8.150 0.133 0.000 0.452 34 E N 0.091 120.476 120.200 0.309 0.000 2.354 34 E HA 0.059 4.516 4.350 0.177 0.000 0.203 34 E C -0.474 176.257 176.600 0.218 0.000 0.841 34 E CA 0.680 57.218 56.400 0.229 0.000 1.046 34 E CB 1.653 31.474 29.700 0.203 0.000 1.040 34 E HN 0.380 9.012 8.360 0.455 0.000 0.504 35 D N -1.363 119.204 120.400 0.278 0.000 2.340 35 D HA 0.145 4.875 4.640 0.149 0.000 0.251 35 D C 0.947 177.363 176.300 0.193 0.000 1.080 35 D CA -0.775 53.347 54.000 0.204 0.000 0.971 35 D CB 1.301 42.205 40.800 0.173 0.000 1.137 35 D HN -0.636 7.978 8.370 0.406 0.000 0.475 36 L N 0.188 121.479 121.223 0.114 0.000 2.467 36 L HA 0.109 4.426 4.340 -0.040 0.000 0.213 36 L C 0.691 177.562 176.870 0.001 0.000 1.053 36 L CA 0.429 55.290 54.840 0.034 0.000 0.847 36 L CB 0.683 42.785 42.059 0.071 0.000 1.075 36 L HN 0.056 8.346 8.230 0.100 0.000 0.479 37 L N -3.237 118.008 121.223 0.036 0.000 2.079 37 L HA -0.227 4.121 4.340 0.015 0.000 0.210 37 L C 0.771 177.659 176.870 0.030 0.000 1.081 37 L CA 1.665 56.520 54.840 0.026 0.000 0.752 37 L CB -0.985 41.091 42.059 0.029 0.000 0.896 37 L HN -0.337 7.991 8.230 0.052 -0.067 0.433 38 R N -2.111 118.429 120.500 0.067 0.000 2.536 38 R HA 0.157 4.530 4.340 0.054 0.000 0.279 38 R C -1.587 174.780 176.300 0.112 0.000 1.001 38 R CA -1.435 54.722 56.100 0.095 0.000 1.027 38 R CB 1.082 31.451 30.300 0.114 0.000 1.096 38 R HN -0.728 7.746 8.270 0.090 -0.150 0.502 39 K N 1.482 121.908 120.400 0.044 0.000 2.507 39 K HA 0.360 4.457 4.320 -0.371 0.000 0.251 39 K C -2.150 174.373 176.600 -0.128 0.000 0.943 39 K CA -3.343 52.835 56.287 -0.182 0.000 0.794 39 K CB 2.601 34.987 32.500 -0.189 0.000 1.188 39 K HN 0.168 8.451 8.250 0.055 0.000 0.428 40 P HA 0.103 4.587 4.420 0.107 0.000 0.271 40 P C -0.807 176.428 177.300 -0.109 0.000 1.218 40 P CA -0.527 62.513 63.100 -0.101 0.000 0.780 40 P CB 0.699 32.241 31.700 -0.264 0.000 0.901 41 T N 2.228 116.721 114.554 -0.102 0.000 2.823 41 T HA 0.252 4.547 4.350 -0.091 0.000 0.279 41 T C -1.341 173.178 174.700 -0.301 0.000 0.998 41 T CA -0.335 61.684 62.100 -0.135 0.000 0.994 41 T CB 2.334 71.182 68.868 -0.034 0.000 0.960 41 T HN 0.004 8.216 8.240 -0.046 0.000 0.448 42 I N 5.017 125.328 120.570 -0.431 0.000 2.441 42 I HA 0.531 4.592 4.170 -0.496 -0.189 0.295 42 I C -1.578 174.374 176.117 -0.276 0.000 0.994 42 I CA -1.954 59.034 61.300 -0.521 0.000 1.144 42 I CB 2.650 40.124 38.000 -0.876 0.000 1.314 42 I HN 0.358 8.374 8.210 -0.322 0.000 0.445 43 K N 9.149 129.377 120.400 -0.287 0.000 2.502 43 K HA 0.401 4.672 4.320 -0.081 0.000 0.254 43 K C -1.765 174.698 176.600 -0.228 0.000 0.947 43 K CA -1.482 54.712 56.287 -0.156 0.000 0.834 43 K CB 2.404 34.923 32.500 0.031 0.000 1.112 43 K HN 0.070 8.115 8.250 -0.342 0.000 0.427 44 W N 4.235 125.431 121.300 -0.174 0.000 2.315 44 W HA 0.199 5.040 4.660 0.049 -0.152 0.316 44 W C -0.578 175.715 176.519 -0.376 0.000 1.211 44 W CA -0.674 56.610 57.345 -0.102 0.000 1.201 44 W CB 0.784 30.248 29.460 0.007 0.000 1.184 44 W HN 0.356 8.658 8.180 0.204 0.000 0.544 45 F N 0.194 120.198 119.950 0.091 0.000 2.654 45 F HA 0.469 5.056 4.527 -0.035 -0.081 0.334 45 F C -1.123 174.534 175.800 -0.238 0.000 1.078 45 F CA -1.327 56.635 58.000 -0.063 0.000 0.986 45 F CB 5.068 44.008 39.000 -0.100 0.000 1.362 45 F HN 0.238 8.723 8.300 0.308 0.000 0.498 46 K N -1.079 119.278 120.400 -0.071 0.000 2.562 46 K HA 0.397 4.576 4.320 -0.491 -0.153 0.267 46 K C -0.647 175.846 176.600 -0.178 0.000 0.938 46 K CA -1.421 54.656 56.287 -0.350 0.000 0.840 46 K CB 3.765 35.916 32.500 -0.580 0.000 1.390 46 K HN 0.445 8.760 8.250 0.107 0.000 0.428 47 G N 7.329 116.018 108.800 -0.186 0.000 2.556 47 G HA2 -0.367 3.543 3.960 -0.083 0.000 0.283 47 G HA3 -0.367 3.559 3.960 -0.057 0.000 0.283 47 G C -1.138 173.692 174.900 -0.117 0.000 1.177 47 G CA 0.832 45.873 45.100 -0.098 0.000 0.978 47 G HN 0.321 8.464 8.290 -0.246 0.000 0.554 48 K N 1.599 121.941 120.400 -0.098 0.000 2.225 48 K HA 0.164 4.273 4.320 -0.351 0.000 0.204 48 K C 0.801 177.115 176.600 -0.477 0.000 1.047 48 K CA 0.796 56.883 56.287 -0.332 0.000 0.970 48 K CB 0.349 32.636 32.500 -0.356 0.000 0.939 48 K HN 0.205 8.461 8.250 0.011 0.000 0.472 49 W N -2.674 118.608 121.300 -0.030 0.000 2.893 49 W HA 0.294 4.947 4.660 -0.011 0.000 0.253 49 W C -0.406 176.147 176.519 0.056 0.000 1.171 49 W CA -0.614 56.731 57.345 0.001 0.000 1.480 49 W CB 0.013 29.469 29.460 -0.007 0.000 0.963 49 W HN -0.629 7.721 8.180 0.282 0.000 0.637 50 M N 2.881 122.626 119.600 0.242 0.000 2.394 50 M HA -0.190 4.355 4.480 0.108 0.000 0.394 50 M C -1.573 174.806 176.300 0.132 0.000 1.611 50 M CA 0.554 55.924 55.300 0.115 0.000 0.941 50 M CB 0.728 33.329 32.600 0.003 0.000 2.094 50 M HN -0.538 7.903 8.290 0.252 0.000 0.485 51 D N 6.671 127.128 120.400 0.095 0.000 2.454 51 D HA 0.234 4.859 4.640 -0.024 0.000 0.225 51 D C -0.155 176.019 176.300 -0.210 0.000 1.081 51 D CA -1.870 52.085 54.000 -0.077 0.000 0.864 51 D CB 0.463 41.215 40.800 -0.079 0.000 1.040 51 D HN 0.238 8.655 8.370 0.077 0.000 0.517 52 L N 4.979 126.071 121.223 -0.218 0.000 2.137 52 L HA -0.510 3.750 4.340 -0.133 0.000 0.213 52 L C 1.141 177.945 176.870 -0.110 0.000 1.085 52 L CA 2.825 57.584 54.840 -0.135 0.000 0.760 52 L CB -0.504 41.530 42.059 -0.042 0.000 0.893 52 L HN 0.418 8.522 8.230 -0.209 0.000 0.434 53 A N -1.067 121.629 122.820 -0.206 0.000 1.896 53 A HA -0.412 3.898 4.320 -0.017 0.000 0.220 53 A C 1.877 179.420 177.584 -0.069 0.000 1.206 53 A CA 2.894 54.854 52.037 -0.129 0.000 0.647 53 A CB -0.855 17.992 19.000 -0.255 0.000 0.828 53 A HN -0.069 8.006 8.150 -0.407 -0.169 0.455 54 S N -4.221 111.429 115.700 -0.084 0.000 2.489 54 S HA -0.159 4.301 4.470 -0.017 0.000 0.228 54 S C 0.637 175.226 174.600 -0.018 0.000 0.995 54 S CA 1.660 59.840 58.200 -0.033 0.000 0.934 54 S CB 0.251 63.439 63.200 -0.020 0.000 0.771 54 S HN -0.469 7.759 8.310 -0.136 0.000 0.522 55 K N -0.754 119.626 120.400 -0.034 0.000 2.296 55 K HA -0.046 4.272 4.320 -0.003 0.000 0.200 55 K C -0.082 176.532 176.600 0.023 0.000 1.048 55 K CA 0.011 56.288 56.287 -0.015 0.000 0.966 55 K CB -0.053 32.408 32.500 -0.066 0.000 0.754 55 K HN -0.893 7.145 8.250 -0.063 0.174 0.466 56 A N -1.701 121.129 122.820 0.018 0.000 2.505 56 A HA -0.202 4.282 4.320 0.057 -0.130 0.271 56 A C -0.378 177.228 177.584 0.036 0.000 1.112 56 A CA 1.070 53.129 52.037 0.037 0.000 0.781 56 A CB -0.734 18.284 19.000 0.030 0.000 1.059 56 A HN -0.335 7.675 8.150 -0.002 0.138 0.508 57 G N 2.731 111.556 108.800 0.041 0.000 4.120 57 G HA2 0.016 3.988 3.960 0.020 0.000 0.209 57 G HA3 0.016 3.987 3.960 0.019 0.000 0.209 57 G C -1.150 173.752 174.900 0.004 0.000 1.430 57 G CA 1.023 46.136 45.100 0.022 0.000 0.975 57 G HN 0.287 8.613 8.290 0.060 0.000 0.525 58 K N -0.274 120.123 120.400 -0.006 0.000 2.572 58 K HA 0.212 4.494 4.320 -0.064 0.000 0.234 58 K C 0.639 177.210 176.600 -0.050 0.000 1.374 58 K CA 0.091 56.328 56.287 -0.084 0.000 0.771 58 K CB 1.018 33.391 32.500 -0.213 0.000 1.738 58 K HN -0.305 7.963 8.250 0.030 0.000 0.388 59 H N -3.302 115.830 119.070 0.103 0.000 2.518 59 H HA -0.074 4.524 4.556 0.070 0.000 0.289 59 H C -0.527 174.908 175.328 0.179 0.000 1.051 59 H CA 1.662 57.791 56.048 0.136 0.000 1.280 59 H CB 0.485 30.391 29.762 0.240 0.000 1.380 59 H HN -0.070 8.155 8.280 -0.092 0.000 0.566 60 L N -3.526 117.855 121.223 0.262 0.000 2.401 60 L HA 0.432 5.011 4.340 0.227 -0.102 0.266 60 L C -2.461 174.469 176.870 0.100 0.000 0.991 60 L CA -1.029 53.940 54.840 0.215 0.000 0.818 60 L CB 3.868 46.075 42.059 0.247 0.000 1.321 60 L HN -0.515 7.774 8.230 0.199 0.060 0.413 61 Q N 2.111 121.948 119.800 0.061 0.000 2.263 61 Q HA 0.415 4.775 4.340 0.032 0.000 0.262 61 Q C -2.304 173.691 176.000 -0.008 0.000 0.984 61 Q CA -1.341 54.479 55.803 0.027 0.000 0.813 61 Q CB 3.777 32.530 28.738 0.026 0.000 1.299 61 Q HN 0.836 9.146 8.270 0.067 0.000 0.428 62 L N 2.031 123.251 121.223 -0.004 0.000 2.416 62 L HA 0.237 4.502 4.340 -0.125 0.000 0.262 62 L C 0.133 177.045 176.870 0.070 0.000 1.093 62 L CA -0.648 54.183 54.840 -0.015 0.000 0.801 62 L CB 1.514 43.602 42.059 0.048 0.000 1.191 62 L HN 0.265 8.508 8.230 0.022 0.000 0.459 63 K N -0.444 120.034 120.400 0.131 0.000 2.508 63 K HA 0.301 4.696 4.320 0.125 0.000 0.260 63 K C -2.272 174.475 176.600 0.245 0.000 0.949 63 K CA -0.963 55.414 56.287 0.149 0.000 0.834 63 K CB 4.424 36.979 32.500 0.092 0.000 1.365 63 K HN 0.625 8.883 8.250 0.153 0.083 0.437 64 E N 3.846 124.149 120.200 0.173 0.000 2.321 64 E HA 0.348 4.851 4.350 0.040 -0.129 0.281 64 E C -1.677 174.930 176.600 0.013 0.000 0.910 64 E CA -0.611 55.855 56.400 0.109 0.000 0.770 64 E CB 3.187 33.051 29.700 0.274 0.000 1.225 64 E HN 0.254 8.691 8.360 0.128 0.000 0.417 65 T N 5.195 119.688 114.554 -0.101 0.000 2.923 65 T HA 0.282 4.663 4.350 0.052 0.000 0.311 65 T C -2.675 172.028 174.700 0.006 0.000 1.183 65 T CA -0.921 61.169 62.100 -0.017 0.000 1.020 65 T CB 1.793 70.643 68.868 -0.031 0.000 1.165 65 T HN 0.067 8.135 8.240 -0.287 0.000 0.482 66 F N 5.442 125.321 119.950 -0.118 0.000 2.492 66 F HA 0.380 4.605 4.527 -0.502 0.000 0.327 66 F C -1.613 174.026 175.800 -0.268 0.000 1.079 66 F CA -1.825 55.981 58.000 -0.324 0.000 0.967 66 F CB 2.882 41.698 39.000 -0.307 0.000 1.169 66 F HN 0.159 8.549 8.300 0.150 0.000 0.472 67 E N 6.063 125.467 120.200 -1.327 0.000 2.437 67 E HA 0.327 4.293 4.350 -0.639 0.000 0.238 67 E C -0.232 175.590 176.600 -1.296 0.000 0.969 67 E CA -1.318 54.518 56.400 -0.939 0.000 0.759 67 E CB 1.234 30.703 29.700 -0.386 0.000 1.283 67 E HN -0.037 7.477 8.360 -1.409 0.000 0.416 68 R N 2.907 122.526 120.500 -1.470 0.000 2.193 68 R HA -0.301 3.620 4.340 -0.697 0.000 0.229 68 R C 0.523 176.545 176.300 -0.465 0.000 1.110 68 R CA 2.198 57.804 56.100 -0.823 0.000 0.988 68 R CB -0.692 29.369 30.300 -0.398 0.000 0.871 68 R HN 0.354 7.819 8.270 -1.341 0.000 0.458 69 H N -2.412 116.460 119.070 -0.330 0.000 2.390 69 H HA -0.105 4.366 4.556 -0.142 0.000 0.298 69 H C 0.501 175.733 175.328 -0.160 0.000 1.106 69 H CA 1.996 57.927 56.048 -0.196 0.000 1.297 69 H CB -0.498 29.155 29.762 -0.181 0.000 1.375 69 H HN -0.169 7.671 8.280 -0.660 0.044 0.509 70 S N -4.447 111.204 115.700 -0.083 0.000 2.666 70 S HA 0.114 4.565 4.470 -0.032 0.000 0.239 70 S C -0.551 174.004 174.600 -0.074 0.000 1.031 70 S CA -1.243 56.917 58.200 -0.066 0.000 1.015 70 S CB 1.082 64.244 63.200 -0.063 0.000 0.981 70 S HN -0.541 7.659 8.310 -0.165 0.011 0.547 71 R N -2.722 117.693 120.500 -0.141 0.000 3.525 71 R HA -0.394 3.976 4.340 0.050 0.000 0.276 71 R C -2.399 173.916 176.300 0.025 0.000 1.116 71 R CA 1.323 57.424 56.100 0.002 0.000 0.745 71 R CB -2.501 27.860 30.300 0.101 0.000 1.185 71 R HN -0.170 7.810 8.270 -0.256 0.136 0.454 72 V N -2.895 116.934 119.914 -0.142 0.000 2.588 72 V HA 0.443 4.730 4.120 0.081 -0.119 0.304 72 V C -0.763 175.244 176.094 -0.145 0.000 1.042 72 V CA -1.274 60.992 62.300 -0.056 0.000 0.877 72 V CB 3.412 35.205 31.823 -0.050 0.000 0.996 72 V HN -0.806 7.187 8.190 -0.313 0.010 0.425 73 Y N 6.523 126.864 120.300 0.068 0.000 2.335 73 Y HA 0.283 4.931 4.550 -0.011 -0.105 0.323 73 Y C 0.070 175.846 175.900 -0.207 0.000 1.224 73 Y CA -0.386 57.677 58.100 -0.061 0.000 1.241 73 Y CB 2.476 40.878 38.460 -0.097 0.000 1.235 73 Y HN 0.045 8.550 8.280 0.375 0.000 0.492 74 T N 3.442 117.845 114.554 -0.251 0.000 2.985 74 T HA 0.410 4.904 4.350 -0.011 -0.150 0.315 74 T C -1.227 173.343 174.700 -0.217 0.000 1.001 74 T CA -0.451 61.558 62.100 -0.151 0.000 1.016 74 T CB 0.514 69.335 68.868 -0.078 0.000 0.993 74 T HN 0.943 8.996 8.240 -0.311 0.000 0.454 75 F N 7.011 127.095 119.950 0.223 0.000 2.420 75 F HA 0.323 5.138 4.527 0.281 -0.120 0.342 75 F C -1.094 174.949 175.800 0.406 0.000 1.113 75 F CA -1.313 56.882 58.000 0.325 0.000 1.059 75 F CB 1.557 40.789 39.000 0.387 0.000 1.128 75 F HN 1.023 9.621 8.300 0.496 0.000 0.475 76 E N -0.397 120.085 120.200 0.470 0.000 2.339 76 E HA 0.613 5.353 4.350 0.378 -0.163 0.262 76 E C -1.443 175.190 176.600 0.056 0.000 0.934 76 E CA -2.138 54.436 56.400 0.290 0.000 0.802 76 E CB 4.048 33.827 29.700 0.132 0.000 1.275 76 E HN 0.609 9.078 8.360 0.400 0.130 0.427 77 M N 0.783 120.276 119.600 -0.178 0.000 2.060 77 M HA 0.309 4.523 4.480 -0.443 0.000 0.275 77 M C -2.277 173.961 176.300 -0.104 0.000 0.919 77 M CA -0.226 54.810 55.300 -0.439 0.000 0.970 77 M CB 2.670 34.556 32.600 -1.190 0.000 1.670 77 M HN 0.004 8.281 8.290 -0.022 0.000 0.440 78 Q N 7.878 127.636 119.800 -0.070 0.000 2.337 78 Q HA 0.302 4.757 4.340 -0.048 -0.143 0.255 78 Q C -1.558 174.460 176.000 0.031 0.000 0.997 78 Q CA -0.621 55.167 55.803 -0.026 0.000 0.925 78 Q CB 1.795 30.521 28.738 -0.021 0.000 1.212 78 Q HN 0.777 8.997 8.270 -0.083 0.000 0.436 79 I N 7.132 127.738 120.570 0.060 0.000 2.307 79 I HA 0.084 4.375 4.170 0.200 0.000 0.289 79 I C -1.641 174.487 176.117 0.018 0.000 1.021 79 I CA -0.473 60.907 61.300 0.133 0.000 1.224 79 I CB 0.394 38.553 38.000 0.265 0.000 1.376 79 I HN 0.875 9.092 8.210 0.012 0.000 0.470 80 I N 7.734 128.325 120.570 0.036 0.000 2.488 80 I HA 0.155 4.303 4.170 -0.037 0.000 0.299 80 I C -0.217 175.861 176.117 -0.065 0.000 0.984 80 I CA -1.319 59.979 61.300 -0.004 0.000 1.250 80 I CB 1.042 39.068 38.000 0.043 0.000 1.389 80 I HN 0.207 8.403 8.210 0.110 0.080 0.488 81 K N -1.955 118.390 120.400 -0.092 0.000 3.278 81 K HA -0.407 3.874 4.320 -0.130 -0.039 0.270 81 K C -0.947 175.375 176.600 -0.463 0.000 0.955 81 K CA 0.511 56.703 56.287 -0.158 0.000 0.723 81 K CB -2.814 29.693 32.500 0.011 0.000 1.382 81 K HN 0.360 8.571 8.250 -0.065 0.000 0.461 82 A N -0.598 121.900 122.820 -0.537 0.000 2.526 82 A HA -0.263 2.861 4.320 -1.992 0.000 0.267 82 A C -0.640 176.590 177.584 -0.590 0.000 1.095 82 A CA 1.197 52.695 52.037 -0.898 0.000 0.775 82 A CB 0.283 19.050 19.000 -0.388 0.000 1.036 82 A HN -0.556 7.394 8.150 -0.334 0.000 0.510 83 K N 4.689 124.686 120.400 -0.672 0.000 2.098 83 K HA 0.100 4.360 4.320 -0.100 0.000 0.244 83 K C 0.386 177.086 176.600 0.167 0.000 1.014 83 K CA -1.699 54.549 56.287 -0.066 0.000 0.917 83 K CB 0.818 33.376 32.500 0.098 0.000 1.072 83 K HN -0.129 7.133 8.250 -1.648 0.000 0.477 84 D N -0.934 119.544 120.400 0.130 0.000 2.354 84 D HA -0.281 4.448 4.640 0.148 0.000 0.216 84 D C 0.314 176.731 176.300 0.195 0.000 0.970 84 D CA 2.956 57.043 54.000 0.146 0.000 0.905 84 D CB -0.682 40.174 40.800 0.094 0.000 0.903 84 D HN 0.483 8.901 8.370 0.080 0.000 0.508 85 N N -1.785 117.069 118.700 0.255 0.000 2.416 85 N HA -0.191 4.626 4.740 0.128 0.000 0.177 85 N C -0.223 175.411 175.510 0.207 0.000 1.036 85 N CA 1.314 54.480 53.050 0.192 0.000 0.901 85 N CB -0.272 38.292 38.487 0.127 0.000 0.976 85 N HN -0.299 8.178 8.380 0.296 0.081 0.444 86 F N -2.400 117.613 119.950 0.106 0.000 2.604 86 F HA -0.180 4.432 4.527 0.143 0.000 0.298 86 F C -0.023 175.950 175.800 0.287 0.000 1.131 86 F CA 1.181 59.294 58.000 0.188 0.000 1.457 86 F CB -0.420 38.714 39.000 0.223 0.000 1.095 86 F HN -0.112 8.481 8.300 0.770 0.169 0.574 87 A N -2.744 120.305 122.820 0.382 0.000 2.371 87 A HA -0.067 4.600 4.320 0.397 -0.108 0.257 87 A C -0.098 177.634 177.584 0.247 0.000 1.089 87 A CA 0.213 52.443 52.037 0.323 0.000 0.794 87 A CB 0.785 19.927 19.000 0.236 0.000 1.029 87 A HN -0.897 7.401 8.150 0.340 0.055 0.488 88 G N 1.643 110.598 108.800 0.259 0.000 2.295 88 G HA2 -0.174 3.862 3.960 0.126 0.000 0.155 88 G HA3 -0.174 3.847 3.960 0.102 0.000 0.155 88 G C -2.966 172.043 174.900 0.182 0.000 1.307 88 G CA -0.134 45.063 45.100 0.162 0.000 1.140 88 G HN 0.254 8.728 8.290 0.305 0.000 0.470 89 N N 2.427 121.172 118.700 0.074 0.000 2.392 89 N HA 0.420 5.207 4.740 0.079 0.000 0.283 89 N C -1.595 173.861 175.510 -0.089 0.000 1.003 89 N CA -1.138 51.926 53.050 0.024 0.000 0.892 89 N CB 2.052 40.519 38.487 -0.033 0.000 1.193 89 N HN -0.018 8.368 8.380 0.009 0.000 0.487 90 Y N 3.399 123.407 120.300 -0.486 0.000 2.458 90 Y HA 0.370 4.826 4.550 -0.354 -0.119 0.322 90 Y C -0.098 175.461 175.900 -0.568 0.000 1.259 90 Y CA -0.427 57.258 58.100 -0.691 0.000 1.302 90 Y CB 2.905 40.370 38.460 -1.658 0.000 1.314 90 Y HN 0.053 8.235 8.280 -0.163 0.000 0.509 91 R N -1.289 119.090 120.500 -0.202 0.000 2.680 91 R HA 0.380 4.718 4.340 -0.164 -0.097 0.269 91 R C -2.248 174.033 176.300 -0.032 0.000 1.026 91 R CA -0.500 55.531 56.100 -0.115 0.000 0.889 91 R CB 4.533 34.775 30.300 -0.098 0.000 1.241 91 R HN -0.115 8.104 8.270 -0.086 0.000 0.463 92 C N 2.305 121.523 119.300 -0.137 0.000 2.535 92 C HA 0.518 4.930 4.460 -0.331 -0.151 0.319 92 C C -1.675 173.113 174.990 -0.338 0.000 1.171 92 C CA -1.315 57.514 59.018 -0.315 0.000 1.394 92 C CB 3.853 31.323 27.740 -0.451 0.000 1.990 92 C HN 0.510 8.651 8.230 -0.150 0.000 0.466 93 E N 4.840 124.862 120.200 -0.297 0.000 2.216 93 E HA 0.305 4.464 4.350 -0.318 0.000 0.260 93 E C -1.913 174.505 176.600 -0.304 0.000 0.880 93 E CA -0.554 55.717 56.400 -0.215 0.000 0.765 93 E CB 2.991 32.724 29.700 0.055 0.000 1.174 93 E HN 0.144 8.325 8.360 -0.298 0.000 0.417 94 V N 7.052 126.669 119.914 -0.496 0.000 2.380 94 V HA 0.671 4.857 4.120 -0.297 -0.244 0.286 94 V C -1.063 174.915 176.094 -0.194 0.000 1.015 94 V CA -2.213 59.850 62.300 -0.394 0.000 0.834 94 V CB 1.228 32.755 31.823 -0.493 0.000 1.009 94 V HN 0.480 8.198 8.190 -0.787 0.000 0.428 95 T N 10.932 125.538 114.554 0.087 0.000 2.832 95 T HA 0.280 4.916 4.350 0.476 0.000 0.313 95 T C -1.328 173.496 174.700 0.205 0.000 1.035 95 T CA -0.622 61.644 62.100 0.278 0.000 0.950 95 T CB -0.507 68.505 68.868 0.240 0.000 0.984 95 T HN 0.028 8.285 8.240 0.027 0.000 0.486 96 Y N 8.683 129.014 120.300 0.052 0.000 2.453 96 Y HA -0.040 4.509 4.550 -0.001 0.000 0.326 96 Y C -1.200 174.726 175.900 0.044 0.000 1.186 96 Y CA -1.041 57.076 58.100 0.028 0.000 1.200 96 Y CB 2.182 40.664 38.460 0.036 0.000 1.247 96 Y HN -0.555 7.897 8.280 0.287 0.000 0.482 97 K N 1.894 121.936 120.400 -0.598 0.000 2.020 97 K HA -0.381 3.795 4.320 -0.239 0.000 0.212 97 K C 0.875 177.224 176.600 -0.417 0.000 1.050 97 K CA 2.121 58.109 56.287 -0.498 0.000 0.929 97 K CB -0.827 31.343 32.500 -0.551 0.000 0.714 97 K HN 0.204 8.004 8.250 -0.750 0.000 0.443 98 D N 0.102 120.123 120.400 -0.633 0.000 2.106 98 D HA -0.187 4.352 4.640 -0.168 0.000 0.194 98 D C 0.054 176.329 176.300 -0.042 0.000 0.988 98 D CA 2.577 56.447 54.000 -0.217 0.000 0.845 98 D CB 0.252 41.016 40.800 -0.060 0.000 0.990 98 D HN 0.051 7.574 8.370 -1.412 0.000 0.448 99 K N -4.649 115.797 120.400 0.076 0.000 2.466 99 K HA 0.240 4.621 4.320 0.101 0.000 0.260 99 K C -1.917 174.809 176.600 0.210 0.000 1.011 99 K CA -1.089 55.277 56.287 0.131 0.000 0.871 99 K CB 3.565 36.139 32.500 0.125 0.000 1.404 99 K HN -0.427 7.920 8.250 0.162 0.000 0.450 100 F N 1.558 121.525 119.950 0.028 0.000 2.508 100 F HA 0.462 5.124 4.527 0.023 -0.121 0.325 100 F C -1.066 174.713 175.800 -0.034 0.000 1.090 100 F CA -1.800 56.198 58.000 -0.003 0.000 0.945 100 F CB 3.048 42.025 39.000 -0.038 0.000 1.156 100 F HN 0.003 8.475 8.300 0.287 0.000 0.463 101 D N 3.686 123.379 120.400 -1.179 0.000 2.756 101 D HA 0.423 4.673 4.640 -0.650 0.000 0.226 101 D C -2.190 173.298 176.300 -1.354 0.000 1.186 101 D CA -1.084 52.334 54.000 -0.971 0.000 0.845 101 D CB 3.243 43.776 40.800 -0.445 0.000 1.610 101 D HN 0.265 7.886 8.370 -1.248 0.000 0.465 102 S N -0.352 114.854 115.700 -0.824 0.000 2.541 102 S HA 0.655 4.788 4.470 -0.757 -0.116 0.280 102 S C -0.752 173.628 174.600 -0.367 0.000 1.112 102 S CA -1.123 56.719 58.200 -0.595 0.000 0.925 102 S CB 2.740 65.792 63.200 -0.248 0.000 1.067 102 S HN 0.039 8.035 8.310 -0.523 0.000 0.479 103 C N 0.358 119.459 119.300 -0.331 0.000 2.888 103 C HA 0.581 4.991 4.460 -0.084 0.000 0.308 103 C C -1.673 173.286 174.990 -0.051 0.000 1.213 103 C CA -2.053 56.888 59.018 -0.129 0.000 1.461 103 C CB 3.397 31.118 27.740 -0.032 0.000 1.934 103 C HN 0.218 8.203 8.230 -0.409 0.000 0.474 104 S N 0.769 116.475 115.700 0.011 0.000 2.542 104 S HA 0.269 4.689 4.470 -0.083 0.000 0.293 104 S C -1.195 173.464 174.600 0.098 0.000 1.089 104 S CA -1.148 57.038 58.200 -0.023 0.000 0.961 104 S CB 1.759 64.910 63.200 -0.082 0.000 1.062 104 S HN -0.172 8.154 8.310 0.026 0.000 0.483 105 F N -2.843 117.154 119.950 0.079 0.000 2.764 105 F HA 0.422 4.991 4.527 0.070 0.000 0.347 105 F C -2.362 173.497 175.800 0.097 0.000 1.151 105 F CA -1.458 56.587 58.000 0.074 0.000 1.021 105 F CB 2.376 41.409 39.000 0.056 0.000 1.438 105 F HN -0.190 7.752 8.300 -0.597 0.000 0.516 106 D N -1.704 118.946 120.400 0.415 0.000 2.498 106 D HA 0.314 5.071 4.640 0.196 0.000 0.247 106 D C -1.711 174.813 176.300 0.373 0.000 1.070 106 D CA -1.026 53.147 54.000 0.287 0.000 0.842 106 D CB 3.030 43.946 40.800 0.193 0.000 1.361 106 D HN -0.167 8.512 8.370 0.516 0.000 0.484 107 L N 1.361 122.769 121.223 0.308 0.000 2.386 107 L HA 0.810 5.506 4.340 0.262 -0.198 0.271 107 L C -1.911 175.114 176.870 0.258 0.000 0.993 107 L CA -1.245 53.759 54.840 0.274 0.000 0.819 107 L CB 3.757 45.920 42.059 0.173 0.000 1.294 107 L HN -0.152 8.264 8.230 0.310 0.000 0.414 108 E N 5.128 125.450 120.200 0.203 0.000 2.227 108 E HA 0.390 4.873 4.350 0.222 0.000 0.268 108 E C -2.386 174.331 176.600 0.195 0.000 0.907 108 E CA -1.681 54.841 56.400 0.203 0.000 0.786 108 E CB 3.995 33.811 29.700 0.194 0.000 1.191 108 E HN 0.446 8.906 8.360 0.167 0.000 0.411 109 V N 2.159 122.223 119.914 0.249 0.000 2.444 109 V HA 0.678 5.163 4.120 0.154 -0.272 0.294 109 V C -0.701 175.580 176.094 0.312 0.000 1.022 109 V CA -1.826 60.606 62.300 0.219 0.000 0.850 109 V CB 1.615 33.547 31.823 0.180 0.000 0.992 109 V HN 0.300 8.641 8.190 0.253 0.000 0.426 110 H N 7.392 126.482 119.070 0.032 0.000 2.463 110 H HA 0.286 4.859 4.556 0.028 0.000 0.332 110 H C -0.742 174.592 175.328 0.011 0.000 1.127 110 H CA -1.906 54.155 56.048 0.022 0.000 1.238 110 H CB 2.825 32.596 29.762 0.014 0.000 1.478 110 H HN -0.137 8.276 8.280 0.222 0.000 0.499 111 E N 3.366 123.620 120.200 0.090 0.000 2.351 111 E HA -0.019 4.357 4.350 0.044 0.000 0.266 111 E C -0.412 176.217 176.600 0.048 0.000 1.031 111 E CA 0.270 56.698 56.400 0.047 0.000 0.911 111 E CB 0.703 30.412 29.700 0.016 0.000 0.986 111 E HN 0.409 8.789 8.360 0.033 0.000 0.446 112 S N 4.184 119.904 115.700 0.033 0.000 2.549 112 S HA -0.105 4.383 4.470 0.030 0.000 0.283 112 S C 0.359 174.969 174.600 0.015 0.000 1.320 112 S CA -0.136 58.077 58.200 0.021 0.000 1.058 112 S CB 0.754 63.957 63.200 0.005 0.000 0.882 112 S HN 0.162 8.487 8.310 0.026 0.000 0.498 113 T N 2.102 116.665 114.554 0.015 0.000 2.934 113 T HA -0.022 4.334 4.350 0.011 0.000 0.306 113 T C -0.030 174.673 174.700 0.006 0.000 1.042 113 T CA 0.409 62.515 62.100 0.010 0.000 1.145 113 T CB 0.709 69.582 68.868 0.009 0.000 0.982 113 T HN -0.032 8.218 8.240 0.017 0.000 0.544 114 G N 3.381 112.184 108.800 0.005 0.000 2.619 114 G HA2 0.020 3.982 3.960 0.002 0.000 0.201 114 G HA3 0.020 3.982 3.960 0.004 0.000 0.201 114 G C -0.727 174.174 174.900 0.003 0.000 1.188 114 G CA 0.118 45.220 45.100 0.003 0.000 0.663 114 G HN 0.186 8.479 8.290 0.005 0.000 0.757 115 T N 1.924 116.479 114.554 0.003 0.000 2.928 115 T HA 0.217 4.569 4.350 0.002 0.000 0.284 115 T C -0.008 174.694 174.700 0.002 0.000 1.008 115 T CA -1.555 60.546 62.100 0.002 0.000 1.057 115 T CB 1.023 69.893 68.868 0.002 0.000 1.018 115 T HN -0.374 7.868 8.240 0.003 0.000 0.493 116 T N 3.329 117.884 114.554 0.002 0.000 2.902 116 T HA -0.011 4.340 4.350 0.002 0.000 0.317 116 T C -1.311 173.391 174.700 0.002 0.000 1.064 116 T CA -0.576 61.525 62.100 0.002 0.000 1.130 116 T CB -0.218 68.651 68.868 0.001 0.000 1.073 116 T HN 0.014 8.255 8.240 0.002 0.000 0.524 117 P HA 0.063 4.485 4.420 0.003 0.000 0.271 117 P C -1.188 176.114 177.300 0.002 0.000 1.218 117 P CA 0.071 63.172 63.100 0.003 0.000 0.780 117 P CB 1.257 32.959 31.700 0.003 0.000 0.901 118 N N 0.709 119.410 118.700 0.002 0.000 2.478 118 N HA 0.111 4.852 4.740 0.001 0.000 0.275 118 N C -0.262 175.249 175.510 0.001 0.000 1.221 118 N CA -0.771 52.280 53.050 0.001 0.000 0.979 118 N CB 0.950 39.438 38.487 0.001 0.000 1.202 118 N HN -0.047 8.334 8.380 0.002 0.000 0.564 119 I N 0.161 120.732 120.570 0.001 0.000 3.015 119 I HA -0.355 3.815 4.170 0.001 0.000 0.309 119 I C -0.831 175.287 176.117 0.001 0.000 1.229 119 I CA 1.087 62.388 61.300 0.001 0.000 1.430 119 I CB -0.322 37.678 38.000 0.001 0.000 1.347 119 I HN 0.054 8.264 8.210 0.001 0.000 0.544 120 D N 7.825 128.226 120.400 0.002 0.000 2.506 120 D HA 0.293 4.934 4.640 0.002 0.000 0.254 120 D C -0.684 175.618 176.300 0.003 0.000 1.089 120 D CA -0.717 53.284 54.000 0.002 0.000 1.050 120 D CB 1.317 42.119 40.800 0.003 0.000 1.221 120 D HN -0.135 8.237 8.370 0.002 0.000 0.589 121 S N -0.131 115.571 115.700 0.003 0.000 2.750 121 S HA 0.276 4.748 4.470 0.003 0.000 0.276 121 S C -0.895 173.707 174.600 0.004 0.000 1.165 121 S CA 0.051 58.252 58.200 0.003 0.000 1.047 121 S CB 0.828 64.030 63.200 0.003 0.000 1.056 121 S HN 0.172 8.484 8.310 0.003 0.000 0.481 122 G N 3.754 112.557 108.800 0.004 0.000 2.350 122 G HA2 -0.071 3.892 3.960 0.005 0.000 0.305 122 G HA3 -0.071 3.892 3.960 0.005 0.000 0.305 122 G C -3.142 171.761 174.900 0.004 0.000 1.479 122 G CA -0.432 44.670 45.100 0.005 0.000 0.949 122 G HN -0.034 8.258 8.290 0.003 0.000 0.651 123 P HA 0.517 4.939 4.420 0.003 0.000 0.272 123 P C -0.854 176.448 177.300 0.003 0.000 1.240 123 P CA -0.116 62.986 63.100 0.003 0.000 0.791 123 P CB 1.946 33.648 31.700 0.003 0.000 0.978 124 S N -0.960 114.742 115.700 0.002 0.000 2.697 124 S HA 0.613 5.085 4.470 0.003 0.000 0.289 124 S C -1.607 172.994 174.600 0.001 0.000 1.149 124 S CA -0.706 57.495 58.200 0.002 0.000 0.850 124 S CB 0.784 63.985 63.200 0.002 0.000 1.151 124 S HN 0.156 8.467 8.310 0.002 0.000 0.491 125 S N 0.342 116.043 115.700 0.001 0.000 2.537 125 S HA 0.647 5.117 4.470 -0.000 0.000 0.270 125 S C -1.114 173.485 174.600 -0.001 0.000 1.142 125 S CA 0.129 58.329 58.200 -0.000 0.000 0.870 125 S CB 1.984 65.183 63.200 -0.000 0.000 1.112 125 S HN 0.676 8.986 8.310 0.001 0.000 0.466 126 G N 0.000 108.799 108.800 -0.002 0.000 5.446 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 126 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 126 G HN 0.000 8.289 8.290 -0.001 0.000 0.925