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 2dm0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNKI TNLEIYEWYH RNITRNQAEH LLRQESKEGA FIVRDSRHLG DATA SEQUENCE SYTISVFMGA RRSTEAAIKH YQIKKNDSGQ WYVAERHAFQ SIPELIWYHQ DATA SEQUENCE HNAAGLMTRL RYPVGLMGSS GPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 0.559 116.251 115.700 -0.014 0.000 2.775 2 S HA 0.177 4.643 4.470 -0.006 0.000 0.277 2 S C -0.982 173.614 174.600 -0.006 0.000 1.156 2 S CA 0.179 58.371 58.200 -0.014 0.000 1.081 2 S CB 1.023 64.204 63.200 -0.033 0.000 1.054 2 S HN -0.060 8.241 8.310 -0.014 0.000 0.482 3 S N 6.352 122.053 115.700 0.003 0.000 2.647 3 S HA 0.186 4.658 4.470 0.004 0.000 0.300 3 S C 0.814 175.422 174.600 0.013 0.000 1.129 3 S CA -0.060 58.144 58.200 0.006 0.000 1.029 3 S CB 1.174 64.378 63.200 0.006 0.000 1.007 3 S HN 0.211 8.525 8.310 0.006 0.000 0.484 4 G N 3.735 112.544 108.800 0.015 0.000 2.593 4 G HA2 0.004 3.981 3.960 0.029 0.000 0.279 4 G HA3 0.004 3.978 3.960 0.023 0.000 0.279 4 G C -1.008 173.905 174.900 0.021 0.000 1.329 4 G CA -0.100 45.013 45.100 0.022 0.000 1.036 4 G HN 0.397 8.694 8.290 0.012 0.000 0.555 5 S N -2.215 113.499 115.700 0.024 0.000 2.709 5 S HA 0.178 4.658 4.470 0.018 0.000 0.302 5 S C -0.552 174.059 174.600 0.018 0.000 1.127 5 S CA -0.433 57.779 58.200 0.020 0.000 0.905 5 S CB 2.305 65.519 63.200 0.024 0.000 1.151 5 S HN -0.085 8.242 8.310 0.028 0.000 0.510 6 S N 2.252 117.961 115.700 0.015 0.000 2.448 6 S HA 0.061 4.537 4.470 0.011 0.000 0.279 6 S C -0.124 174.483 174.600 0.012 0.000 1.195 6 S CA 0.676 58.883 58.200 0.012 0.000 1.051 6 S CB 0.038 63.244 63.200 0.010 0.000 0.948 6 S HN 0.266 8.584 8.310 0.015 0.000 0.493 7 G N 4.514 113.320 108.800 0.011 0.000 2.498 7 G HA2 -0.261 3.703 3.960 0.007 0.000 0.651 7 G HA3 -0.261 3.705 3.960 0.010 0.000 0.651 7 G C -2.104 172.804 174.900 0.013 0.000 1.284 7 G CA -0.943 44.163 45.100 0.010 0.000 0.950 7 G HN 0.233 8.530 8.290 0.011 0.000 0.511 8 N N 1.533 120.240 118.700 0.011 0.000 2.524 8 N HA 0.122 4.872 4.740 0.016 0.000 0.283 8 N C 0.019 175.540 175.510 0.018 0.000 1.142 8 N CA -0.252 52.805 53.050 0.012 0.000 0.984 8 N CB 0.757 39.246 38.487 0.003 0.000 1.155 8 N HN 0.143 8.527 8.380 0.007 0.000 0.467 9 K N 0.573 120.989 120.400 0.026 0.000 2.154 9 K HA 0.129 4.471 4.320 0.037 0.000 0.264 9 K C -0.006 176.609 176.600 0.026 0.000 1.008 9 K CA -0.470 55.839 56.287 0.035 0.000 0.937 9 K CB 0.750 33.282 32.500 0.054 0.000 1.002 9 K HN -0.101 8.165 8.250 0.027 0.000 0.469 10 I N -0.859 119.731 120.570 0.033 0.000 2.179 10 I HA -0.230 3.949 4.170 0.015 0.000 0.242 10 I C 0.076 176.205 176.117 0.020 0.000 1.088 10 I CA 1.040 62.356 61.300 0.026 0.000 1.357 10 I CB -0.121 37.903 38.000 0.039 0.000 1.051 10 I HN 0.148 8.383 8.210 0.043 0.000 0.409 11 T N 2.572 117.148 114.554 0.036 0.000 2.829 11 T HA -0.107 4.255 4.350 0.020 0.000 0.293 11 T C -1.059 173.623 174.700 -0.029 0.000 0.970 11 T CA 1.392 63.502 62.100 0.017 0.000 1.168 11 T CB 0.108 68.999 68.868 0.039 0.000 0.911 11 T HN -0.405 7.869 8.240 0.057 0.000 0.535 12 N N 5.492 124.155 118.700 -0.062 0.000 2.442 12 N HA 0.182 4.866 4.740 -0.093 0.000 0.274 12 N C -1.147 174.256 175.510 -0.179 0.000 1.002 12 N CA -0.474 52.507 53.050 -0.115 0.000 0.910 12 N CB 1.592 40.000 38.487 -0.132 0.000 1.244 12 N HN 0.196 8.552 8.380 -0.041 0.000 0.492 13 L N 1.931 123.007 121.223 -0.244 0.000 2.547 13 L HA 0.131 4.438 4.340 -0.054 0.000 0.218 13 L C 1.127 177.942 176.870 -0.092 0.000 1.048 13 L CA 1.311 55.944 54.840 -0.345 0.000 0.859 13 L CB 0.730 42.044 42.059 -1.241 0.000 1.128 13 L HN 0.303 8.415 8.230 -0.197 0.000 0.483 14 E N -0.040 120.229 120.200 0.115 0.000 2.147 14 E HA -0.394 4.123 4.350 0.278 0.000 0.199 14 E C 1.030 177.564 176.600 -0.110 0.000 1.005 14 E CA 2.432 58.909 56.400 0.128 0.000 0.810 14 E CB -1.132 28.601 29.700 0.056 0.000 0.736 14 E HN 0.244 8.647 8.360 0.071 0.000 0.460 15 I N -6.978 113.435 120.570 -0.261 0.000 2.248 15 I HA -0.338 3.678 4.170 -0.257 0.000 0.248 15 I C 0.392 176.254 176.117 -0.426 0.000 1.107 15 I CA 1.687 62.760 61.300 -0.377 0.000 1.373 15 I CB -0.505 37.181 38.000 -0.524 0.000 1.055 15 I HN -0.399 7.630 8.210 -0.264 0.023 0.418 16 Y N 0.226 120.319 120.300 -0.345 0.000 2.188 16 Y HA -0.152 4.167 4.550 -0.384 0.000 0.360 16 Y C -0.399 175.187 175.900 -0.523 0.000 1.324 16 Y CA -0.301 57.461 58.100 -0.564 0.000 1.726 16 Y CB 0.470 38.186 38.460 -1.239 0.000 1.536 16 Y HN -0.241 7.557 8.280 -0.585 0.131 0.628 17 E N -2.319 117.639 120.200 -0.403 0.000 2.367 17 E HA 0.051 4.238 4.350 -0.272 0.000 0.204 17 E C 1.354 177.817 176.600 -0.228 0.000 0.840 17 E CA 0.751 56.989 56.400 -0.270 0.000 1.051 17 E CB 1.047 30.681 29.700 -0.110 0.000 1.051 17 E HN 0.205 8.239 8.360 -0.542 0.000 0.509 18 W N -3.169 118.171 121.300 0.066 0.000 2.721 18 W HA -0.032 4.888 4.660 -0.043 -0.286 0.245 18 W C -1.068 175.561 176.519 0.183 0.000 1.276 18 W CA -0.448 56.905 57.345 0.013 0.000 1.342 18 W CB -0.705 28.703 29.460 -0.087 0.000 1.135 18 W HN -0.269 7.564 8.180 -0.578 0.000 0.654 19 Y N 1.361 121.581 120.300 -0.134 0.000 2.802 19 Y HA 0.073 4.958 4.550 0.363 -0.118 0.330 19 Y C -1.222 174.671 175.900 -0.012 0.000 1.193 19 Y CA -3.307 54.787 58.100 -0.009 0.000 1.427 19 Y CB -1.246 36.987 38.460 -0.379 0.000 1.357 19 Y HN -0.633 7.306 8.280 -0.408 0.096 0.501 20 H N 8.435 127.412 119.070 -0.155 0.000 3.089 20 H HA 0.079 4.476 4.556 -0.264 0.000 0.262 20 H C -0.682 174.415 175.328 -0.385 0.000 1.160 20 H CA 0.507 56.412 56.048 -0.239 0.000 1.482 20 H CB -0.381 29.339 29.762 -0.069 0.000 1.511 20 H HN -0.117 8.386 8.280 0.371 0.000 0.483 21 R N 3.103 123.280 120.500 -0.538 0.000 2.596 21 R HA 0.223 4.503 4.340 -0.306 -0.124 0.267 21 R C -0.200 176.003 176.300 -0.161 0.000 1.026 21 R CA -0.998 54.849 56.100 -0.422 0.000 1.087 21 R CB 1.597 31.557 30.300 -0.566 0.000 1.132 21 R HN -0.462 7.450 8.270 -0.597 0.000 0.531 22 N N -2.600 116.057 118.700 -0.073 0.000 2.758 22 N HA -0.461 4.270 4.740 -0.015 0.000 0.248 22 N C -1.158 174.343 175.510 -0.016 0.000 1.076 22 N CA 1.464 54.494 53.050 -0.034 0.000 0.696 22 N CB -2.021 36.439 38.487 -0.045 0.000 0.979 22 N HN 0.431 8.923 8.380 -0.048 -0.141 0.550 23 I N -8.112 112.460 120.570 0.003 0.000 3.239 23 I HA 0.559 4.736 4.170 0.011 0.000 0.314 23 I C -1.834 174.297 176.117 0.023 0.000 1.126 23 I CA -2.303 59.009 61.300 0.020 0.000 0.973 23 I CB 4.171 42.200 38.000 0.048 0.000 1.252 23 I HN -0.455 7.758 8.210 0.005 0.000 0.463 24 T N -0.419 114.148 114.554 0.021 0.000 2.887 24 T HA 0.398 4.759 4.350 0.020 0.000 0.292 24 T C 0.890 175.604 174.700 0.023 0.000 1.087 24 T CA -2.624 59.486 62.100 0.017 0.000 1.009 24 T CB 2.406 71.276 68.868 0.004 0.000 1.203 24 T HN -0.028 8.223 8.240 0.019 0.000 0.518 25 R N 2.770 123.276 120.500 0.010 0.000 2.191 25 R HA -0.514 3.832 4.340 0.010 0.000 0.248 25 R C 1.433 177.761 176.300 0.046 0.000 1.127 25 R CA 4.770 60.873 56.100 0.006 0.000 0.943 25 R CB -0.118 30.156 30.300 -0.043 0.000 0.891 25 R HN 0.668 8.937 8.270 -0.001 0.000 0.439 26 N N -1.674 117.044 118.700 0.030 0.000 2.037 26 N HA -0.419 4.358 4.740 0.061 0.000 0.196 26 N C 2.125 177.676 175.510 0.068 0.000 1.034 26 N CA 3.550 56.626 53.050 0.042 0.000 0.861 26 N CB -0.686 37.803 38.487 0.003 0.000 1.039 26 N HN 0.290 8.677 8.380 0.011 0.000 0.427 27 Q N -0.316 119.507 119.800 0.037 0.000 1.975 27 Q HA -0.396 3.970 4.340 0.044 0.000 0.205 27 Q C 2.187 178.226 176.000 0.064 0.000 0.990 27 Q CA 2.638 58.469 55.803 0.047 0.000 0.845 27 Q CB -0.892 27.861 28.738 0.026 0.000 0.913 27 Q HN -0.258 7.952 8.270 0.018 0.071 0.420 28 A N 0.066 122.917 122.820 0.052 0.000 1.870 28 A HA -0.498 3.797 4.320 -0.041 0.000 0.219 28 A C 2.097 179.714 177.584 0.054 0.000 1.224 28 A CA 3.343 55.406 52.037 0.042 0.000 0.650 28 A CB -0.935 18.140 19.000 0.126 0.000 0.836 28 A HN 0.011 8.195 8.150 0.056 0.000 0.454 29 E N -1.696 118.577 120.200 0.123 0.000 2.012 29 E HA -0.448 3.960 4.350 0.096 0.000 0.197 29 E C 2.259 178.907 176.600 0.081 0.000 1.007 29 E CA 3.208 59.678 56.400 0.117 0.000 0.816 29 E CB 0.056 29.849 29.700 0.154 0.000 0.762 29 E HN -0.445 8.006 8.360 0.151 0.000 0.451 30 H N 0.980 120.056 119.070 0.009 0.000 2.297 30 H HA -0.390 4.162 4.556 -0.006 0.000 0.289 30 H C 2.220 177.516 175.328 -0.053 0.000 1.105 30 H CA 3.499 59.538 56.048 -0.015 0.000 1.219 30 H CB -0.026 29.727 29.762 -0.014 0.000 1.351 30 H HN 0.033 8.335 8.280 0.200 0.098 0.481 31 L N -3.405 117.808 121.223 -0.017 0.000 1.990 31 L HA -0.480 3.791 4.340 -0.115 0.000 0.213 31 L C 2.056 178.804 176.870 -0.202 0.000 1.072 31 L CA 3.358 58.123 54.840 -0.126 0.000 0.755 31 L CB -0.331 41.621 42.059 -0.179 0.000 0.889 31 L HN 0.191 8.487 8.230 0.101 -0.005 0.432 32 L N -2.993 118.138 121.223 -0.154 0.000 2.017 32 L HA -0.527 3.691 4.340 -0.204 0.000 0.208 32 L C 2.178 178.826 176.870 -0.370 0.000 1.073 32 L CA 2.839 57.571 54.840 -0.180 0.000 0.745 32 L CB -0.908 41.162 42.059 0.020 0.000 0.894 32 L HN -0.417 7.683 8.230 -0.094 0.073 0.432 33 R N -1.330 119.019 120.500 -0.252 0.000 2.133 33 R HA -0.373 3.805 4.340 -0.270 0.000 0.247 33 R C 2.383 178.451 176.300 -0.387 0.000 1.151 33 R CA 2.582 58.512 56.100 -0.283 0.000 0.971 33 R CB -1.005 29.196 30.300 -0.165 0.000 0.866 33 R HN 0.261 8.449 8.270 -0.137 0.000 0.447 34 Q N -2.601 116.971 119.800 -0.380 0.000 2.096 34 Q HA -0.232 3.937 4.340 -0.285 0.000 0.204 34 Q C 1.423 177.226 176.000 -0.327 0.000 0.982 34 Q CA 2.396 58.007 55.803 -0.321 0.000 0.850 34 Q CB -0.003 28.568 28.738 -0.279 0.000 0.901 34 Q HN -0.456 7.475 8.270 -0.391 0.103 0.422 35 E N -2.149 117.814 120.200 -0.394 0.000 2.046 35 E HA -0.086 4.060 4.350 -0.340 0.000 0.190 35 E C 0.581 176.841 176.600 -0.567 0.000 0.982 35 E CA 0.464 56.607 56.400 -0.428 0.000 0.800 35 E CB 0.514 29.977 29.700 -0.395 0.000 0.756 35 E HN -0.332 7.703 8.360 -0.391 0.090 0.449 36 S N -3.139 111.981 115.700 -0.967 0.000 3.491 36 S HA -0.382 2.356 4.470 -2.887 0.000 0.371 36 S C -1.223 173.062 174.600 -0.524 0.000 0.980 36 S CA 1.607 59.092 58.200 -1.191 0.000 1.204 36 S CB -1.073 61.845 63.200 -0.470 0.000 0.915 36 S HN 0.069 7.729 8.310 -1.083 0.000 0.482 37 K N -4.030 116.104 120.400 -0.443 0.000 2.581 37 K HA 0.206 4.553 4.320 0.045 0.000 0.249 37 K C -1.161 175.541 176.600 0.171 0.000 0.966 37 K CA -2.150 54.077 56.287 -0.101 0.000 0.811 37 K CB 2.039 34.282 32.500 -0.429 0.000 1.223 37 K HN -0.641 7.183 8.250 -0.710 0.001 0.438 38 E N 7.769 128.147 120.200 0.298 0.000 2.868 38 E HA -0.490 4.287 4.350 0.327 -0.230 0.246 38 E C 0.436 177.252 176.600 0.360 0.000 0.962 38 E CA 1.885 58.465 56.400 0.299 0.000 0.955 38 E CB -0.462 29.355 29.700 0.196 0.000 0.903 38 E HN 0.721 9.232 8.360 0.253 0.000 0.524 39 G N 3.794 112.808 108.800 0.356 0.000 2.796 39 G HA2 -0.259 3.876 3.960 0.292 0.000 0.198 39 G HA3 -0.259 4.006 3.960 0.508 0.000 0.198 39 G C -1.086 174.086 174.900 0.452 0.000 1.062 39 G CA -0.433 44.908 45.100 0.402 0.000 0.752 39 G HN -0.355 8.132 8.290 0.329 0.000 0.487 40 A N 4.671 127.716 122.820 0.375 0.000 2.515 40 A HA -0.011 4.714 4.320 0.228 -0.269 0.276 40 A C -1.208 176.539 177.584 0.271 0.000 1.104 40 A CA 1.202 53.377 52.037 0.231 0.000 0.822 40 A CB -0.461 18.550 19.000 0.018 0.000 1.016 40 A HN -0.383 7.966 8.150 0.331 0.000 0.530 41 F N 1.142 121.174 119.950 0.137 0.000 2.631 41 F HA 1.093 5.906 4.527 0.096 -0.228 0.328 41 F C -2.144 173.732 175.800 0.127 0.000 1.067 41 F CA -2.857 55.211 58.000 0.114 0.000 0.969 41 F CB 3.705 42.767 39.000 0.104 0.000 1.332 41 F HN -0.537 7.844 8.300 0.135 0.000 0.490 42 I N -8.489 112.180 120.570 0.166 0.000 3.298 42 I HA 0.551 4.799 4.170 -0.034 -0.098 0.315 42 I C -2.429 173.906 176.117 0.363 0.000 1.293 42 I CA -1.489 59.881 61.300 0.116 0.000 0.926 42 I CB 3.888 41.870 38.000 -0.029 0.000 1.321 42 I HN -0.495 7.968 8.210 0.422 0.000 0.487 43 V N -0.682 119.493 119.914 0.434 0.000 2.612 43 V HA 0.625 5.164 4.120 0.379 -0.192 0.301 43 V C -1.772 174.595 176.094 0.456 0.000 1.059 43 V CA -1.201 61.386 62.300 0.478 0.000 0.886 43 V CB 3.129 35.337 31.823 0.643 0.000 1.007 43 V HN 0.116 8.578 8.190 0.452 0.000 0.426 44 R N 4.523 125.249 120.500 0.377 0.000 2.905 44 R HA 0.724 5.398 4.340 0.276 -0.168 0.260 44 R C -1.891 174.626 176.300 0.362 0.000 1.086 44 R CA -3.126 53.159 56.100 0.309 0.000 0.978 44 R CB 3.641 34.052 30.300 0.185 0.000 1.215 44 R HN 0.823 9.299 8.270 0.344 0.000 0.480 45 D N -0.865 119.686 120.400 0.251 0.000 2.294 45 D HA 0.463 5.310 4.640 0.043 -0.182 0.250 45 D C -0.027 176.296 176.300 0.039 0.000 1.058 45 D CA -0.490 53.573 54.000 0.106 0.000 0.950 45 D CB 1.689 42.529 40.800 0.068 0.000 1.158 45 D HN 0.208 8.691 8.370 0.188 0.000 0.453 46 S N 0.542 116.225 115.700 -0.030 0.000 2.642 46 S HA 0.113 4.614 4.470 0.052 0.000 0.309 46 S C 0.433 175.046 174.600 0.021 0.000 1.125 46 S CA -1.411 56.806 58.200 0.027 0.000 1.055 46 S CB 0.111 63.353 63.200 0.069 0.000 1.157 46 S HN 0.086 8.314 8.310 -0.137 0.000 0.513 47 R N 8.108 128.627 120.500 0.033 0.000 2.228 47 R HA -0.365 3.978 4.340 0.005 0.000 0.259 47 R C 0.726 177.049 176.300 0.038 0.000 1.183 47 R CA 2.595 58.710 56.100 0.026 0.000 1.002 47 R CB -0.151 30.167 30.300 0.030 0.000 0.879 47 R HN 0.425 8.717 8.270 0.036 0.000 0.467 48 H N -3.382 115.679 119.070 -0.014 0.000 2.307 48 H HA -0.097 4.455 4.556 -0.006 0.000 0.303 48 H C -0.590 174.732 175.328 -0.009 0.000 1.073 48 H CA 1.016 57.059 56.048 -0.009 0.000 1.338 48 H CB 0.822 30.581 29.762 -0.005 0.000 1.389 48 H HN -0.106 8.214 8.280 0.165 0.059 0.503 49 L N -3.068 117.892 121.223 -0.437 0.000 2.303 49 L HA 0.416 4.495 4.340 -0.436 0.000 0.256 49 L C 0.079 176.834 176.870 -0.192 0.000 1.034 49 L CA -1.051 53.529 54.840 -0.432 0.000 0.832 49 L CB 3.199 44.976 42.059 -0.469 0.000 1.403 49 L HN -0.530 7.594 8.230 -0.067 0.066 0.419 50 G N 1.229 109.936 108.800 -0.156 0.000 3.325 50 G HA2 0.017 3.857 3.960 -0.199 0.000 0.242 50 G HA3 0.017 3.916 3.960 -0.102 0.000 0.242 50 G C -0.959 173.775 174.900 -0.277 0.000 1.120 50 G CA 0.599 45.596 45.100 -0.171 0.000 1.778 50 G HN 0.543 8.748 8.290 -0.142 0.000 0.610 51 S N 0.843 116.366 115.700 -0.294 0.000 2.768 51 S HA 0.437 4.712 4.470 -0.324 0.000 0.300 51 S C -1.804 172.419 174.600 -0.629 0.000 1.122 51 S CA -0.798 57.208 58.200 -0.323 0.000 0.995 51 S CB 2.434 65.646 63.200 0.019 0.000 1.195 51 S HN -0.289 7.777 8.310 -0.204 0.122 0.547 52 Y N -2.601 117.672 120.300 -0.046 0.000 2.442 52 Y HA 0.649 5.424 4.550 0.064 -0.187 0.344 52 Y C -0.610 175.319 175.900 0.050 0.000 0.976 52 Y CA -1.301 56.794 58.100 -0.007 0.000 1.040 52 Y CB 3.606 42.001 38.460 -0.110 0.000 1.228 52 Y HN 0.201 8.460 8.280 -0.035 0.000 0.451 53 T N 3.821 118.526 114.554 0.251 0.000 2.863 53 T HA 0.421 5.027 4.350 0.208 -0.131 0.285 53 T C -1.182 173.664 174.700 0.243 0.000 1.009 53 T CA -0.450 61.782 62.100 0.219 0.000 0.989 53 T CB 2.304 71.283 68.868 0.184 0.000 1.004 53 T HN 0.924 9.225 8.240 0.279 0.107 0.455 54 I N 6.548 127.259 120.570 0.234 0.000 2.336 54 I HA 0.467 5.021 4.170 0.272 -0.221 0.292 54 I C -1.131 175.074 176.117 0.147 0.000 0.991 54 I CA -0.870 60.577 61.300 0.244 0.000 1.227 54 I CB 1.741 39.903 38.000 0.271 0.000 1.366 54 I HN 0.556 8.807 8.210 0.241 0.103 0.466 55 S N 7.412 123.194 115.700 0.138 0.000 2.461 55 S HA 0.609 5.133 4.470 -0.258 -0.209 0.322 55 S C -0.911 173.706 174.600 0.028 0.000 1.063 55 S CA -1.547 56.631 58.200 -0.037 0.000 1.120 55 S CB 0.471 63.682 63.200 0.019 0.000 0.968 55 S HN -0.035 8.296 8.310 0.208 0.104 0.467 56 V N 7.887 127.770 119.914 -0.052 0.000 2.881 56 V HA 0.500 4.960 4.120 0.242 -0.195 0.316 56 V C -1.586 174.556 176.094 0.079 0.000 1.070 56 V CA -1.650 60.725 62.300 0.125 0.000 0.976 56 V CB 3.418 35.386 31.823 0.241 0.000 1.038 56 V HN -0.110 7.910 8.190 -0.283 0.000 0.446 57 F N 5.105 125.068 119.950 0.021 0.000 2.361 57 F HA 0.504 5.138 4.527 -0.055 -0.139 0.364 57 F C -0.780 175.031 175.800 0.020 0.000 1.120 57 F CA -1.595 56.398 58.000 -0.011 0.000 1.102 57 F CB 2.138 41.129 39.000 -0.016 0.000 1.183 57 F HN 0.122 8.620 8.300 0.331 0.000 0.476 58 M N 7.242 126.577 119.600 -0.441 0.000 2.287 58 M HA -0.044 4.375 4.480 -0.100 0.000 0.266 58 M C 0.575 176.619 176.300 -0.427 0.000 1.079 58 M CA 0.369 55.492 55.300 -0.295 0.000 1.146 58 M CB 0.370 32.843 32.600 -0.212 0.000 1.374 58 M HN 0.508 8.374 8.290 -0.532 0.105 0.435 59 G N -2.163 106.048 108.800 -0.981 0.000 2.854 59 G HA2 -0.323 3.154 3.960 -0.886 0.000 0.686 59 G HA3 -0.323 3.491 3.960 -0.243 0.000 0.686 59 G C -0.900 173.853 174.900 -0.246 0.000 1.202 59 G CA -0.351 44.370 45.100 -0.632 0.000 0.878 59 G HN -0.570 6.772 8.290 -1.456 0.074 0.583 60 A N 3.960 126.695 122.820 -0.142 0.000 2.504 60 A HA -0.217 4.050 4.320 -0.088 0.000 0.257 60 A C 0.295 177.856 177.584 -0.039 0.000 1.136 60 A CA 0.966 52.961 52.037 -0.070 0.000 0.823 60 A CB 0.540 19.524 19.000 -0.026 0.000 1.085 60 A HN -0.107 7.973 8.150 -0.117 0.000 0.521 61 R N -1.881 118.605 120.500 -0.023 0.000 2.051 61 R HA -0.151 4.181 4.340 -0.012 0.000 0.225 61 R C 2.219 178.520 176.300 0.002 0.000 1.155 61 R CA 2.178 58.272 56.100 -0.011 0.000 0.945 61 R CB -0.199 30.096 30.300 -0.009 0.000 0.840 61 R HN 0.154 8.410 8.270 -0.024 0.000 0.432 62 R N 1.783 122.285 120.500 0.003 0.000 3.192 62 R HA 0.017 4.363 4.340 0.010 0.000 0.264 62 R C -1.304 175.005 176.300 0.015 0.000 1.464 62 R CA -0.860 55.245 56.100 0.009 0.000 1.309 62 R CB -1.765 28.539 30.300 0.007 0.000 1.283 62 R HN 0.030 8.300 8.270 -0.000 0.000 0.584 63 S N -2.852 112.861 115.700 0.022 0.000 3.368 63 S HA -0.246 4.255 4.470 0.052 0.000 0.381 63 S C -0.048 174.572 174.600 0.033 0.000 0.975 63 S CA 1.435 59.657 58.200 0.037 0.000 1.199 63 S CB -0.624 62.599 63.200 0.038 0.000 0.902 63 S HN -0.327 7.873 8.310 0.018 0.121 0.472 64 T N -1.449 113.121 114.554 0.026 0.000 2.990 64 T HA 0.056 4.419 4.350 0.022 0.000 0.249 64 T C 0.072 174.788 174.700 0.028 0.000 1.039 64 T CA 1.136 63.249 62.100 0.022 0.000 1.036 64 T CB 0.933 69.809 68.868 0.013 0.000 0.994 64 T HN -0.345 7.893 8.240 0.019 0.014 0.489 65 E N -0.873 119.345 120.200 0.030 0.000 2.440 65 E HA 0.268 4.644 4.350 0.043 0.000 0.263 65 E C -1.786 174.851 176.600 0.062 0.000 0.938 65 E CA -1.606 54.815 56.400 0.035 0.000 0.831 65 E CB 2.947 32.653 29.700 0.010 0.000 1.456 65 E HN -0.566 7.808 8.360 0.023 0.000 0.427 66 A N -1.252 121.606 122.820 0.063 0.000 2.356 66 A HA 0.543 4.958 4.320 0.158 0.000 0.323 66 A C -1.861 175.629 177.584 -0.156 0.000 1.119 66 A CA -1.033 51.059 52.037 0.092 0.000 0.790 66 A CB 1.539 20.729 19.000 0.315 0.000 1.273 66 A HN 0.209 8.386 8.150 0.046 0.000 0.452 67 A N 0.787 123.260 122.820 -0.578 0.000 2.408 67 A HA 0.326 4.501 4.320 -0.243 0.000 0.295 67 A C -2.551 174.683 177.584 -0.583 0.000 1.040 67 A CA -0.471 51.283 52.037 -0.472 0.000 0.707 67 A CB 2.346 21.114 19.000 -0.388 0.000 1.235 67 A HN 0.183 7.556 8.150 -1.295 0.000 0.418 68 I N 3.021 123.429 120.570 -0.270 0.000 2.499 68 I HA 0.497 4.705 4.170 -0.244 -0.184 0.288 68 I C -0.818 175.100 176.117 -0.332 0.000 1.048 68 I CA -0.890 60.268 61.300 -0.235 0.000 1.062 68 I CB 3.732 41.675 38.000 -0.095 0.000 1.238 68 I HN 0.170 8.273 8.210 -0.178 0.000 0.426 69 K N 5.150 125.291 120.400 -0.432 0.000 2.139 69 K HA 0.276 4.392 4.320 -0.341 0.000 0.243 69 K C -1.546 174.516 176.600 -0.896 0.000 0.983 69 K CA -2.529 53.433 56.287 -0.543 0.000 0.890 69 K CB 2.392 34.586 32.500 -0.509 0.000 1.090 69 K HN 0.542 8.576 8.250 -0.359 0.000 0.445 70 H N 0.434 119.224 119.070 -0.466 0.000 2.991 70 H HA 0.433 4.982 4.556 -0.313 -0.181 0.304 70 H C -0.544 174.628 175.328 -0.260 0.000 1.040 70 H CA -0.868 54.988 56.048 -0.321 0.000 1.410 70 H CB 0.571 30.267 29.762 -0.111 0.000 1.529 70 H HN 0.166 8.245 8.280 -0.335 0.000 0.509 71 Y N 4.034 124.430 120.300 0.159 0.000 2.518 71 Y HA 0.166 4.798 4.550 0.136 0.000 0.344 71 Y C -0.909 175.075 175.900 0.141 0.000 0.982 71 Y CA -1.862 56.319 58.100 0.135 0.000 1.234 71 Y CB -0.821 37.702 38.460 0.105 0.000 1.114 71 Y HN 0.772 8.890 8.280 -0.271 0.000 0.515 72 Q N 4.158 124.115 119.800 0.261 0.000 2.297 72 Q HA -0.010 4.442 4.340 0.188 0.000 0.267 72 Q C -0.552 175.562 176.000 0.190 0.000 1.006 72 Q CA -0.236 55.686 55.803 0.198 0.000 0.896 72 Q CB 0.731 29.563 28.738 0.156 0.000 1.186 72 Q HN 0.480 8.904 8.270 0.257 0.000 0.392 73 I N 8.999 129.673 120.570 0.173 0.000 2.308 73 I HA -0.020 4.377 4.170 0.135 -0.146 0.293 73 I C -0.828 175.398 176.117 0.182 0.000 1.078 73 I CA 0.305 61.701 61.300 0.160 0.000 1.292 73 I CB -0.663 37.424 38.000 0.144 0.000 1.423 73 I HN 0.392 8.707 8.210 0.174 0.000 0.493 74 K N 6.626 126.983 120.400 -0.072 0.000 2.177 74 K HA 0.369 4.735 4.320 0.075 0.000 0.238 74 K C -1.527 174.821 176.600 -0.419 0.000 1.015 74 K CA -1.583 54.592 56.287 -0.186 0.000 0.922 74 K CB 2.494 34.846 32.500 -0.247 0.000 1.127 74 K HN -0.396 7.718 8.250 -0.227 0.000 0.469 75 K N -0.906 119.290 120.400 -0.339 0.000 2.371 75 K HA 0.713 5.000 4.320 -0.455 -0.240 0.251 75 K C -0.259 176.274 176.600 -0.112 0.000 0.934 75 K CA -1.901 54.145 56.287 -0.401 0.000 0.798 75 K CB 3.261 35.354 32.500 -0.678 0.000 1.204 75 K HN 0.181 8.324 8.250 -0.178 0.000 0.427 76 N N 4.909 123.627 118.700 0.030 0.000 2.538 76 N HA 0.118 4.952 4.740 0.156 0.000 0.292 76 N C 0.739 176.250 175.510 0.000 0.000 1.262 76 N CA -0.742 52.380 53.050 0.120 0.000 0.976 76 N CB 1.617 40.222 38.487 0.196 0.000 1.161 76 N HN -0.124 8.247 8.380 -0.014 0.000 0.598 77 D N -3.126 117.281 120.400 0.011 0.000 2.182 77 D HA -0.214 4.415 4.640 -0.019 0.000 0.201 77 D C 0.553 176.836 176.300 -0.028 0.000 0.986 77 D CA 2.270 56.263 54.000 -0.012 0.000 0.847 77 D CB -0.415 40.382 40.800 -0.004 0.000 0.942 77 D HN 0.299 8.689 8.370 0.033 0.000 0.467 78 S N -0.768 114.918 115.700 -0.023 0.000 2.720 78 S HA -0.034 4.420 4.470 -0.026 0.000 0.222 78 S C 0.479 175.041 174.600 -0.063 0.000 0.958 78 S CA 0.599 58.781 58.200 -0.030 0.000 0.943 78 S CB 0.406 63.597 63.200 -0.014 0.000 0.779 78 S HN -0.232 8.459 8.310 -0.006 -0.385 0.526 79 G N 1.045 109.778 108.800 -0.113 0.000 2.356 79 G HA2 -0.361 3.460 3.960 -0.301 0.000 0.296 79 G HA3 -0.361 3.494 3.960 -0.174 0.000 0.296 79 G C -1.528 173.190 174.900 -0.304 0.000 1.022 79 G CA 1.046 46.012 45.100 -0.224 0.000 0.961 79 G HN -0.135 7.877 8.290 -0.094 0.222 0.510 80 Q N -1.947 117.713 119.800 -0.235 0.000 2.337 80 Q HA 0.159 4.466 4.340 -0.162 -0.064 0.266 80 Q C -0.446 175.471 176.000 -0.138 0.000 1.023 80 Q CA -1.565 54.157 55.803 -0.135 0.000 0.829 80 Q CB 3.022 31.792 28.738 0.054 0.000 1.306 80 Q HN -0.790 7.382 8.270 -0.153 0.007 0.449 81 W N 3.194 124.593 121.300 0.165 0.000 2.272 81 W HA 0.326 5.178 4.660 -0.058 -0.227 0.318 81 W C 0.119 176.778 176.519 0.234 0.000 1.255 81 W CA -0.887 56.514 57.345 0.093 0.000 1.200 81 W CB 1.135 30.649 29.460 0.088 0.000 1.170 81 W HN 0.297 8.570 8.180 0.155 0.000 0.549 82 Y N -3.692 116.856 120.300 0.413 0.000 2.519 82 Y HA 0.519 5.408 4.550 0.409 -0.093 0.336 82 Y C -2.273 173.782 175.900 0.258 0.000 1.089 82 Y CA -1.579 56.718 58.100 0.328 0.000 1.025 82 Y CB 1.829 40.426 38.460 0.228 0.000 1.318 82 Y HN 0.430 8.652 8.280 -0.097 0.000 0.452 83 V N 3.267 123.461 119.914 0.466 0.000 2.908 83 V HA 0.089 4.391 4.120 0.304 0.000 0.240 83 V C 0.592 176.877 176.094 0.318 0.000 1.117 83 V CA -0.497 61.996 62.300 0.322 0.000 1.133 83 V CB 1.083 32.993 31.823 0.145 0.000 0.857 83 V HN 0.656 9.133 8.190 0.479 0.000 0.478 84 A N -2.491 120.504 122.820 0.292 0.000 2.278 84 A HA -0.024 4.363 4.320 0.113 0.000 0.212 84 A C -0.244 177.402 177.584 0.103 0.000 1.213 84 A CA -0.151 51.984 52.037 0.164 0.000 0.840 84 A CB -0.254 18.823 19.000 0.130 0.000 0.866 84 A HN -0.021 8.347 8.150 0.364 0.000 0.489 85 E N -4.225 116.043 120.200 0.114 0.000 2.660 85 E HA -0.383 3.243 4.350 -1.207 0.000 0.260 85 E C -0.793 175.625 176.600 -0.303 0.000 1.122 85 E CA 1.434 57.606 56.400 -0.381 0.000 0.755 85 E CB -0.370 29.195 29.700 -0.226 0.000 1.345 85 E HN 0.104 8.621 8.360 0.417 0.093 0.421 86 R N -4.088 116.337 120.500 -0.126 0.000 2.561 86 R HA 0.102 4.309 4.340 -0.222 0.000 0.213 86 R C -0.767 175.386 176.300 -0.245 0.000 0.885 86 R CA 0.663 56.663 56.100 -0.165 0.000 1.002 86 R CB 1.179 31.427 30.300 -0.088 0.000 1.432 86 R HN -0.041 8.198 8.270 0.020 0.043 0.651 87 H N 0.310 119.380 119.070 -0.001 0.000 2.762 87 H HA 0.257 4.730 4.556 -0.140 0.000 0.310 87 H C -2.082 173.275 175.328 0.050 0.000 1.004 87 H CA -1.037 54.987 56.048 -0.040 0.000 1.267 87 H CB 1.233 30.994 29.762 -0.002 0.000 1.437 87 H HN -0.301 8.106 8.280 0.212 0.000 0.498 88 A N 3.810 126.640 122.820 0.016 0.000 2.301 88 A HA 0.356 5.113 4.320 0.420 -0.185 0.312 88 A C -1.365 176.191 177.584 -0.046 0.000 1.182 88 A CA -1.239 50.891 52.037 0.154 0.000 0.826 88 A CB 1.790 20.873 19.000 0.138 0.000 1.134 88 A HN 0.397 8.482 8.150 -0.109 0.000 0.501 89 F N 1.745 121.837 119.950 0.236 0.000 2.611 89 F HA 0.270 4.917 4.527 0.199 0.000 0.374 89 F C -0.016 175.903 175.800 0.198 0.000 1.110 89 F CA -0.862 57.272 58.000 0.222 0.000 1.090 89 F CB 3.817 42.967 39.000 0.249 0.000 1.388 89 F HN 0.315 8.988 8.300 0.621 0.000 0.501 90 Q N -4.264 115.789 119.800 0.421 0.000 2.378 90 Q HA 0.013 4.481 4.340 0.212 0.000 0.229 90 Q C -0.636 175.569 176.000 0.343 0.000 0.882 90 Q CA 0.247 56.220 55.803 0.284 0.000 0.936 90 Q CB 1.183 30.043 28.738 0.204 0.000 1.092 90 Q HN 0.185 8.760 8.270 0.508 0.000 0.535 91 S N -3.651 112.280 115.700 0.384 0.000 2.569 91 S HA 0.254 4.953 4.470 0.382 0.000 0.280 91 S C -0.552 174.154 174.600 0.178 0.000 1.111 91 S CA -1.544 56.837 58.200 0.302 0.000 0.887 91 S CB 3.258 66.564 63.200 0.177 0.000 1.095 91 S HN -0.762 7.799 8.310 0.419 0.000 0.476 92 I N 4.416 124.959 120.570 -0.046 0.000 2.163 92 I HA -0.219 3.730 4.170 -0.369 0.000 0.243 92 I C -0.049 175.912 176.117 -0.259 0.000 1.085 92 I CA 3.758 64.861 61.300 -0.328 0.000 1.347 92 I CB -2.539 35.087 38.000 -0.623 0.000 1.044 92 I HN 0.523 8.716 8.210 -0.029 0.000 0.408 93 P HA -0.094 4.199 4.420 -0.212 0.000 0.239 93 P C -0.427 176.791 177.300 -0.137 0.000 1.184 93 P CA 1.363 64.397 63.100 -0.109 0.000 0.760 93 P CB -0.720 31.043 31.700 0.105 0.000 0.884 94 E N -3.043 117.094 120.200 -0.104 0.000 2.201 94 E HA -0.072 4.337 4.350 0.098 0.000 0.193 94 E C 1.808 178.139 176.600 -0.447 0.000 0.957 94 E CA 1.016 57.412 56.400 -0.006 0.000 0.858 94 E CB 0.775 30.612 29.700 0.228 0.000 0.816 94 E HN -0.587 7.495 8.360 -0.086 0.227 0.475 95 L N 0.138 120.782 121.223 -0.965 0.000 2.079 95 L HA -0.302 0.864 4.340 -5.289 0.000 0.210 95 L C 1.317 177.513 176.870 -1.123 0.000 1.081 95 L CA 3.290 56.922 54.840 -2.014 0.000 0.752 95 L CB 0.139 41.623 42.059 -0.957 0.000 0.896 95 L HN -0.642 7.274 8.230 -0.524 0.000 0.433 96 I N -4.879 115.254 120.570 -0.727 0.000 3.226 96 I HA -0.219 3.580 4.170 -0.618 0.000 0.277 96 I C 1.771 177.715 176.117 -0.289 0.000 1.243 96 I CA 1.175 62.115 61.300 -0.599 0.000 1.459 96 I CB -0.998 36.498 38.000 -0.839 0.000 1.093 96 I HN -0.898 6.900 8.210 -0.665 0.012 0.453 97 W N 2.152 123.223 121.300 -0.381 0.000 2.321 97 W HA -0.497 4.031 4.660 -0.220 0.000 0.306 97 W C 0.436 176.854 176.519 -0.168 0.000 1.217 97 W CA 3.313 60.514 57.345 -0.240 0.000 1.257 97 W CB -0.107 29.229 29.460 -0.207 0.000 1.145 97 W HN -0.260 7.672 8.180 -0.135 0.167 0.509 98 Y N -3.612 116.576 120.300 -0.186 0.000 2.230 98 Y HA -0.337 3.912 4.550 -0.501 0.000 0.294 98 Y C 2.260 178.079 175.900 -0.135 0.000 1.120 98 Y CA 3.649 61.610 58.100 -0.231 0.000 1.129 98 Y CB 0.280 38.757 38.460 0.027 0.000 1.040 98 Y HN -0.870 7.489 8.280 0.139 0.004 0.519 99 H N -0.005 119.029 119.070 -0.060 0.000 2.337 99 H HA -0.427 4.342 4.556 -0.109 -0.279 0.288 99 H C 2.512 177.714 175.328 -0.209 0.000 1.117 99 H CA 3.656 59.609 56.048 -0.159 0.000 1.205 99 H CB -0.159 29.445 29.762 -0.263 0.000 1.353 99 H HN -0.694 7.797 8.280 0.351 0.000 0.480 100 Q N -3.297 116.418 119.800 -0.141 0.000 2.096 100 Q HA -0.331 3.859 4.340 -0.249 0.000 0.208 100 Q C 1.982 177.859 176.000 -0.205 0.000 0.993 100 Q CA 2.554 58.232 55.803 -0.210 0.000 0.862 100 Q CB -0.174 28.445 28.738 -0.199 0.000 0.915 100 Q HN -0.584 7.594 8.270 -0.148 0.004 0.416 101 H N -3.681 115.249 119.070 -0.234 0.000 2.403 101 H HA -0.124 4.325 4.556 -0.178 0.000 0.298 101 H C -0.456 174.784 175.328 -0.146 0.000 1.059 101 H CA 2.579 58.509 56.048 -0.197 0.000 1.363 101 H CB 1.701 31.317 29.762 -0.244 0.000 1.410 101 H HN 0.083 8.233 8.280 -0.048 0.101 0.528 102 N N -4.583 114.097 118.700 -0.033 0.000 2.655 102 N HA 0.127 4.805 4.740 -0.103 0.000 0.277 102 N C -0.340 175.037 175.510 -0.221 0.000 1.177 102 N CA -0.529 52.458 53.050 -0.105 0.000 0.882 102 N CB 0.837 39.273 38.487 -0.085 0.000 1.481 102 N HN -0.429 7.856 8.380 -0.023 0.081 0.547 103 A N 4.904 127.583 122.820 -0.236 0.000 1.870 103 A HA -0.347 3.742 4.320 -0.384 0.000 0.219 103 A C 0.703 177.936 177.584 -0.585 0.000 1.286 103 A CA 2.588 54.407 52.037 -0.363 0.000 0.682 103 A CB -0.234 18.637 19.000 -0.216 0.000 0.844 103 A HN 0.744 8.792 8.150 -0.170 0.000 0.460 104 A N -4.423 118.186 122.820 -0.351 0.000 3.009 104 A HA -0.223 3.981 4.320 -0.194 0.000 0.264 104 A C -1.067 176.393 177.584 -0.207 0.000 1.408 104 A CA 0.500 52.355 52.037 -0.304 0.000 0.789 104 A CB -2.155 16.558 19.000 -0.479 0.000 1.040 104 A HN 0.336 8.339 8.150 -0.245 0.000 0.576 105 G N -3.135 105.566 108.800 -0.166 0.000 4.494 105 G HA2 -0.043 3.898 3.960 -0.031 0.000 0.238 105 G HA3 -0.043 3.883 3.960 -0.057 0.000 0.238 105 G C -0.555 174.283 174.900 -0.103 0.000 3.102 105 G CA -0.002 45.047 45.100 -0.084 0.000 0.616 105 G HN -0.230 7.951 8.290 -0.181 0.000 0.237 106 L N -0.514 120.662 121.223 -0.079 0.000 4.063 106 L HA -0.324 3.985 4.340 -0.051 0.000 0.468 106 L C -1.585 175.232 176.870 -0.088 0.000 1.118 106 L CA 0.868 55.671 54.840 -0.063 0.000 0.814 106 L CB -0.309 41.729 42.059 -0.034 0.000 1.754 106 L HN -0.108 8.082 8.230 -0.068 0.000 0.897 107 M N -2.944 116.583 119.600 -0.122 0.000 2.572 107 M HA 0.195 4.624 4.480 -0.086 0.000 0.299 107 M C -0.840 175.418 176.300 -0.069 0.000 1.205 107 M CA -1.184 54.037 55.300 -0.132 0.000 0.876 107 M CB 2.533 34.966 32.600 -0.279 0.000 1.728 107 M HN -0.673 7.524 8.290 -0.126 0.018 0.458 108 T N 2.802 117.353 114.554 -0.005 0.000 2.930 108 T HA -0.066 4.280 4.350 -0.007 0.000 0.306 108 T C 0.006 174.692 174.700 -0.024 0.000 1.045 108 T CA 0.291 62.396 62.100 0.008 0.000 1.134 108 T CB 1.076 69.982 68.868 0.064 0.000 0.961 108 T HN 0.260 8.525 8.240 0.042 0.000 0.545 109 R N 8.312 128.787 120.500 -0.040 0.000 2.387 109 R HA -0.159 4.116 4.340 -0.109 0.000 0.321 109 R C -0.368 175.893 176.300 -0.064 0.000 1.174 109 R CA -0.086 55.968 56.100 -0.078 0.000 1.002 109 R CB -0.533 29.717 30.300 -0.084 0.000 1.028 109 R HN 0.365 8.618 8.270 -0.029 0.000 0.482 110 L N 5.830 126.988 121.223 -0.109 0.000 2.747 110 L HA -0.288 4.096 4.340 0.073 0.000 0.286 110 L C 0.378 177.245 176.870 -0.005 0.000 1.216 110 L CA 1.661 56.461 54.840 -0.068 0.000 0.930 110 L CB -0.699 41.090 42.059 -0.450 0.000 1.216 110 L HN 0.020 8.153 8.230 -0.161 0.000 0.486 111 R N 2.587 123.127 120.500 0.066 0.000 2.144 111 R HA 0.073 4.303 4.340 -0.183 0.000 0.195 111 R C -0.289 175.870 176.300 -0.235 0.000 1.077 111 R CA 0.695 56.694 56.100 -0.169 0.000 1.120 111 R CB 1.553 31.661 30.300 -0.320 0.000 1.060 111 R HN -0.220 8.171 8.270 0.202 0.000 0.520 112 Y N -1.565 118.831 120.300 0.160 0.000 2.700 112 Y HA 0.348 4.951 4.550 0.090 0.000 0.333 112 Y C -1.960 173.996 175.900 0.093 0.000 1.036 112 Y CA -3.968 54.197 58.100 0.108 0.000 1.287 112 Y CB -0.278 38.213 38.460 0.052 0.000 1.132 112 Y HN -0.453 7.948 8.280 0.366 0.099 0.510 113 P HA -0.067 3.840 4.420 -0.854 0.000 0.252 113 P C -1.379 175.830 177.300 -0.152 0.000 1.694 113 P CA -0.455 62.566 63.100 -0.132 0.000 1.163 113 P CB -0.830 30.997 31.700 0.212 0.000 1.934 114 V N 3.310 123.096 119.914 -0.212 0.000 2.539 114 V HA -0.286 3.841 4.120 0.012 0.000 0.294 114 V C 0.338 176.490 176.094 0.096 0.000 0.994 114 V CA 1.824 64.094 62.300 -0.051 0.000 1.169 114 V CB -0.280 31.480 31.823 -0.106 0.000 0.898 114 V HN -0.290 7.693 8.190 -0.299 0.027 0.471 115 G N 4.266 113.146 108.800 0.133 0.000 2.461 115 G HA2 0.261 4.431 3.960 0.060 0.000 0.329 115 G HA3 0.261 4.230 3.960 0.014 0.000 0.329 115 G C -0.665 174.244 174.900 0.015 0.000 1.170 115 G CA -1.811 43.337 45.100 0.079 0.000 0.935 115 G HN -0.360 7.984 8.290 0.090 0.000 0.492 116 L N 0.563 121.535 121.223 -0.417 0.000 2.011 116 L HA -0.347 3.317 4.340 -1.128 0.000 0.225 116 L C 1.243 178.040 176.870 -0.121 0.000 1.084 116 L CA 3.289 57.808 54.840 -0.537 0.000 0.791 116 L CB 0.023 41.835 42.059 -0.411 0.000 0.898 116 L HN -0.250 7.631 8.230 -0.417 0.099 0.440 117 M N -2.695 116.856 119.600 -0.080 0.000 2.869 117 M HA 0.023 4.490 4.480 -0.021 0.000 0.299 117 M C 0.258 176.566 176.300 0.015 0.000 1.508 117 M CA -0.373 54.912 55.300 -0.025 0.000 1.551 117 M CB -1.976 30.605 32.600 -0.031 0.000 1.384 117 M HN -0.462 7.763 8.290 -0.109 0.000 0.491 118 G N 2.820 111.645 108.800 0.042 0.000 2.664 118 G HA2 -0.005 3.982 3.960 0.045 0.000 0.242 118 G HA3 -0.005 3.979 3.960 0.040 0.000 0.242 118 G C 0.110 175.016 174.900 0.010 0.000 1.225 118 G CA -0.657 44.465 45.100 0.037 0.000 0.849 118 G HN -0.359 7.961 8.290 0.051 0.000 0.581 119 S N 0.891 116.588 115.700 -0.005 0.000 2.336 119 S HA -0.148 4.320 4.470 -0.002 0.000 0.214 119 S C 0.129 174.720 174.600 -0.015 0.000 1.032 119 S CA 2.137 60.331 58.200 -0.011 0.000 1.001 119 S CB 0.014 63.199 63.200 -0.025 0.000 0.953 119 S HN 0.311 8.614 8.310 -0.012 0.000 0.430 120 S N -0.766 114.918 115.700 -0.027 0.000 2.580 120 S HA 0.089 4.552 4.470 -0.012 0.000 0.281 120 S C -1.978 172.600 174.600 -0.036 0.000 1.129 120 S CA 0.334 58.520 58.200 -0.023 0.000 0.862 120 S CB 0.914 64.101 63.200 -0.022 0.000 1.090 120 S HN -0.010 8.275 8.310 -0.042 0.000 0.451 121 G N 2.422 111.210 108.800 -0.020 0.000 2.768 121 G HA2 0.308 4.240 3.960 -0.047 0.000 0.297 121 G HA3 0.308 4.430 3.960 -0.027 -0.178 0.297 121 G C -2.290 172.612 174.900 0.002 0.000 1.430 121 G CA -0.354 44.731 45.100 -0.025 0.000 1.030 121 G HN -0.056 8.230 8.290 -0.007 0.000 0.553 122 P HA 0.221 4.644 4.420 0.006 0.000 0.272 122 P C -1.383 175.936 177.300 0.032 0.000 1.240 122 P CA -0.712 62.393 63.100 0.009 0.000 0.791 122 P CB 1.594 33.293 31.700 -0.001 0.000 0.978 123 S N -0.916 114.799 115.700 0.025 0.000 2.549 123 S HA 0.207 4.705 4.470 0.046 0.000 0.297 123 S C 0.109 174.723 174.600 0.024 0.000 1.115 123 S CA -0.586 57.631 58.200 0.029 0.000 1.059 123 S CB 0.974 64.183 63.200 0.014 0.000 1.046 123 S HN -0.148 8.171 8.310 0.015 0.000 0.506 124 S N 2.796 118.512 115.700 0.027 0.000 2.564 124 S HA -0.081 4.405 4.470 0.026 0.000 0.263 124 S C 0.641 175.247 174.600 0.010 0.000 1.378 124 S CA 0.620 58.832 58.200 0.020 0.000 0.996 124 S CB 0.413 63.621 63.200 0.014 0.000 0.881 124 S HN 0.459 8.786 8.310 0.029 0.000 0.555 125 G N 0.000 108.805 108.800 0.008 0.000 5.446 125 G HA2 0.000 nan 3.960 nan 0.000 0.244 125 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 125 G CA 0.000 45.103 45.100 0.005 0.000 0.502 125 G HN 0.000 8.296 8.290 0.011 0.000 0.925