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 1fyc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSNMSYPPHM QVLLPALSPT MTMGTVQRWE KKVGEKLSEG DLLAEIETDK DATA SEQUENCE ATIGFEVQEE GYLAKILVPE GTRDVPLGTP LCIIVEKEAD ISAFADYRPT DATA SEQUENCE EVTDLK 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.415 116.118 115.700 0.005 0.000 2.695 2 S HA -0.051 4.422 4.470 0.005 0.000 0.250 2 S C -0.483 174.122 174.600 0.009 0.000 1.355 2 S CA 0.241 58.445 58.200 0.006 0.000 0.965 2 S CB 0.628 63.831 63.200 0.005 0.000 0.987 2 S HN -0.174 8.138 8.310 0.004 0.000 0.576 3 N N 0.049 118.756 118.700 0.012 0.000 2.701 3 N HA 0.096 4.845 4.740 0.016 0.000 0.258 3 N C -1.624 173.899 175.510 0.021 0.000 1.262 3 N CA 0.242 53.302 53.050 0.016 0.000 0.780 3 N CB 0.259 38.755 38.487 0.015 0.000 1.380 3 N HN 0.192 8.578 8.380 0.011 0.000 0.548 4 M N -0.481 119.134 119.600 0.025 0.000 2.619 4 M HA 0.418 4.920 4.480 0.036 0.000 0.297 4 M C -1.545 174.785 176.300 0.050 0.000 1.229 4 M CA -0.123 55.197 55.300 0.034 0.000 0.860 4 M CB 1.624 34.239 32.600 0.025 0.000 1.741 4 M HN -0.298 8.006 8.290 0.023 0.000 0.462 5 S N 0.176 115.921 115.700 0.075 0.000 2.590 5 S HA 0.093 4.629 4.470 0.109 0.000 0.286 5 S C -1.838 172.890 174.600 0.214 0.000 1.147 5 S CA 0.376 58.645 58.200 0.115 0.000 0.963 5 S CB 1.009 64.259 63.200 0.084 0.000 1.124 5 S HN -0.027 8.328 8.310 0.075 0.000 0.458 6 Y N 2.468 122.777 120.300 0.015 0.000 2.509 6 Y HA -0.282 4.279 4.550 0.019 0.000 0.025 6 Y C -2.540 173.378 175.900 0.030 0.000 1.704 6 Y CA -0.363 57.750 58.100 0.022 0.000 1.417 6 Y CB 0.214 38.688 38.460 0.023 0.000 2.062 6 Y HN 0.110 8.535 8.280 0.243 0.000 0.254 7 P HA 0.257 4.660 4.420 -0.027 0.000 0.276 7 P C -2.523 174.813 177.300 0.060 0.000 1.244 7 P CA -0.779 62.283 63.100 -0.064 0.000 0.801 7 P CB 0.009 31.625 31.700 -0.140 0.000 1.006 8 P HA 0.236 4.731 4.420 0.126 0.000 0.276 8 P C -1.397 175.992 177.300 0.148 0.000 1.252 8 P CA -0.459 62.698 63.100 0.094 0.000 0.802 8 P CB 1.321 33.039 31.700 0.029 0.000 1.035 9 H N -1.457 117.649 119.070 0.061 0.000 5.313 9 H HA 0.041 4.626 4.556 0.049 0.000 0.797 9 H C -1.283 174.111 175.328 0.111 0.000 1.957 9 H CA 0.373 56.462 56.048 0.069 0.000 1.552 9 H CB 0.604 30.408 29.762 0.070 0.000 3.837 9 H HN -0.113 8.263 8.280 0.159 0.000 0.646 10 M N 4.858 124.528 119.600 0.117 0.000 2.685 10 M HA -0.021 4.684 4.480 0.374 0.000 0.316 10 M C -0.616 175.943 176.300 0.431 0.000 1.523 10 M CA -0.819 54.604 55.300 0.206 0.000 1.472 10 M CB -0.563 31.820 32.600 -0.361 0.000 1.525 10 M HN -0.085 8.189 8.290 -0.027 0.000 0.471 11 Q N 4.820 124.904 119.800 0.475 0.000 2.304 11 Q HA -0.197 4.331 4.340 0.314 0.000 0.315 11 Q C 0.497 176.745 176.000 0.413 0.000 1.075 11 Q CA 1.362 57.373 55.803 0.345 0.000 0.988 11 Q CB -0.208 28.639 28.738 0.182 0.000 1.146 11 Q HN -0.420 8.098 8.270 0.414 0.000 0.383 12 V N -3.030 117.058 119.914 0.290 0.000 2.469 12 V HA -0.250 4.442 4.120 0.401 -0.331 0.251 12 V C 0.944 177.121 176.094 0.138 0.000 1.064 12 V CA 1.518 63.984 62.300 0.277 0.000 1.066 12 V CB -0.251 31.678 31.823 0.177 0.000 0.667 12 V HN 0.202 8.532 8.190 0.234 0.000 0.461 13 L N -6.095 115.150 121.223 0.036 0.000 2.461 13 L HA 0.120 4.712 4.340 -0.080 -0.300 0.272 13 L C 0.073 176.758 176.870 -0.308 0.000 1.197 13 L CA -0.199 54.584 54.840 -0.094 0.000 0.836 13 L CB 0.386 42.406 42.059 -0.064 0.000 1.105 13 L HN -0.962 7.292 8.230 0.077 0.021 0.477 14 L N 0.964 121.984 121.223 -0.338 0.000 2.360 14 L HA 0.266 4.094 4.340 -0.853 0.000 0.276 14 L C -1.120 175.514 176.870 -0.394 0.000 1.121 14 L CA -2.856 51.682 54.840 -0.504 0.000 0.845 14 L CB -0.030 41.824 42.059 -0.341 0.000 1.143 14 L HN 0.130 8.223 8.230 -0.228 0.000 0.452 15 P HA 0.148 4.446 4.420 -0.205 0.000 0.252 15 P C -1.660 175.527 177.300 -0.190 0.000 1.727 15 P CA -0.567 62.369 63.100 -0.274 0.000 1.134 15 P CB -1.254 30.291 31.700 -0.260 0.000 1.876 16 A N 3.125 125.854 122.820 -0.152 0.000 2.182 16 A HA 0.060 4.318 4.320 -0.103 0.000 0.222 16 A C -0.534 177.004 177.584 -0.076 0.000 1.904 16 A CA -0.062 51.910 52.037 -0.108 0.000 0.808 16 A CB 1.293 20.231 19.000 -0.104 0.000 1.404 16 A HN -0.317 7.715 8.150 -0.153 0.026 0.587 17 L N -5.056 116.126 121.223 -0.069 0.000 4.885 17 L HA -0.299 4.012 4.340 -0.048 0.000 0.404 17 L C -1.556 175.289 176.870 -0.042 0.000 0.970 17 L CA 1.178 55.988 54.840 -0.051 0.000 1.426 17 L CB -0.440 41.592 42.059 -0.046 0.000 1.934 17 L HN 0.097 8.281 8.230 -0.076 0.000 0.613 18 S N -5.468 110.206 115.700 -0.044 0.000 2.653 18 S HA 0.133 4.584 4.470 -0.031 0.000 0.155 18 S C -1.871 172.707 174.600 -0.036 0.000 0.868 18 S CA -1.045 57.134 58.200 -0.035 0.000 0.958 18 S CB 0.871 64.053 63.200 -0.030 0.000 1.694 18 S HN -0.114 8.095 8.310 -0.052 0.069 0.550 19 P HA 0.093 4.489 4.420 -0.041 0.000 0.245 19 P C -0.844 176.438 177.300 -0.029 0.000 1.212 19 P CA 0.332 63.408 63.100 -0.039 0.000 0.774 19 P CB -0.396 31.277 31.700 -0.046 0.000 0.999 20 T N -3.842 110.697 114.554 -0.025 0.000 6.387 20 T HA -0.235 4.104 4.350 -0.018 0.000 0.290 20 T C -0.703 173.986 174.700 -0.019 0.000 1.901 20 T CA 1.547 63.635 62.100 -0.020 0.000 3.035 20 T CB -0.396 68.461 68.868 -0.018 0.000 1.917 20 T HN -0.068 8.068 8.240 -0.027 0.087 1.121 21 M N -1.826 117.761 119.600 -0.022 0.000 3.695 21 M HA 0.198 4.668 4.480 -0.016 0.000 0.327 21 M C -1.569 174.718 176.300 -0.022 0.000 1.551 21 M CA -0.435 54.853 55.300 -0.020 0.000 0.814 21 M CB 2.091 34.679 32.600 -0.019 0.000 2.062 21 M HN -0.611 7.596 8.290 -0.026 0.067 0.452 22 T N -0.208 114.334 114.554 -0.020 0.000 3.769 22 T HA 0.284 4.619 4.350 -0.025 0.000 0.317 22 T C -1.564 173.124 174.700 -0.019 0.000 0.931 22 T CA 0.455 62.543 62.100 -0.021 0.000 1.005 22 T CB 0.676 69.534 68.868 -0.017 0.000 1.202 22 T HN 0.088 8.317 8.240 -0.018 0.000 0.501 23 M N -2.747 116.841 119.600 -0.020 0.000 2.663 23 M HA 0.287 4.757 4.480 -0.018 0.000 0.252 23 M C -2.512 173.777 176.300 -0.019 0.000 1.173 23 M CA -0.378 54.912 55.300 -0.017 0.000 0.838 23 M CB 1.112 33.705 32.600 -0.012 0.000 2.811 23 M HN -0.589 7.688 8.290 -0.022 0.000 0.382 24 G N -0.727 108.058 108.800 -0.026 0.000 2.432 24 G HA2 0.507 4.454 3.960 -0.022 0.000 0.331 24 G HA3 0.507 4.444 3.960 -0.038 0.000 0.331 24 G C -2.397 172.487 174.900 -0.027 0.000 1.170 24 G CA -1.406 43.677 45.100 -0.028 0.000 0.943 24 G HN -0.384 7.894 8.290 -0.030 -0.006 0.483 25 T N 0.487 115.029 114.554 -0.020 0.000 2.893 25 T HA 0.443 4.830 4.350 -0.016 -0.047 0.293 25 T C -0.015 174.678 174.700 -0.011 0.000 1.027 25 T CA -2.402 59.691 62.100 -0.012 0.000 0.988 25 T CB 2.405 71.275 68.868 0.004 0.000 1.043 25 T HN -0.348 7.882 8.240 -0.017 0.000 0.461 26 V N 7.179 127.087 119.914 -0.011 0.000 2.625 26 V HA -0.412 3.673 4.120 -0.059 0.000 0.305 26 V C -0.076 176.043 176.094 0.042 0.000 1.055 26 V CA 1.875 64.172 62.300 -0.005 0.000 1.209 26 V CB -0.471 31.372 31.823 0.034 0.000 0.877 26 V HN 0.167 8.352 8.190 -0.008 0.000 0.489 27 Q N 8.428 128.253 119.800 0.041 0.000 2.159 27 Q HA -0.079 4.290 4.340 0.049 0.000 0.194 27 Q C -0.397 175.664 176.000 0.102 0.000 0.968 27 Q CA 1.288 57.126 55.803 0.058 0.000 0.837 27 Q CB 1.816 30.577 28.738 0.038 0.000 0.920 27 Q HN 0.267 8.427 8.270 0.014 0.119 0.485 28 R N -4.263 116.323 120.500 0.143 0.000 2.523 28 R HA 0.292 4.942 4.340 0.182 -0.200 0.278 28 R C -2.209 174.282 176.300 0.319 0.000 1.150 28 R CA -0.730 55.481 56.100 0.185 0.000 0.987 28 R CB 2.166 32.533 30.300 0.112 0.000 1.232 28 R HN -0.575 7.772 8.270 0.128 0.000 0.424 29 W N 3.180 124.494 121.300 0.023 0.000 0.456 29 W HA 0.116 4.789 4.660 0.021 0.000 0.293 29 W C -2.630 173.897 176.519 0.013 0.000 0.745 29 W CA -1.199 56.161 57.345 0.026 0.000 1.107 29 W CB -0.267 29.224 29.460 0.051 0.000 0.973 29 W HN 0.261 8.624 8.180 0.305 0.000 0.487 30 E N 4.286 124.353 120.200 -0.223 0.000 1.939 30 E HA -0.204 3.856 4.350 -0.482 0.000 0.259 30 E C -1.034 175.322 176.600 -0.407 0.000 1.259 30 E CA 0.521 56.709 56.400 -0.353 0.000 0.971 30 E CB -0.634 28.971 29.700 -0.157 0.000 1.055 30 E HN 0.016 8.351 8.360 -0.042 0.000 0.420 31 K N 5.729 125.734 120.400 -0.658 0.000 2.120 31 K HA -0.091 4.017 4.320 -0.352 0.000 0.245 31 K C -0.161 176.236 176.600 -0.339 0.000 1.024 31 K CA -0.195 55.797 56.287 -0.491 0.000 0.906 31 K CB 1.402 33.508 32.500 -0.657 0.000 1.051 31 K HN -0.387 7.254 8.250 -1.015 0.000 0.491 32 K N 2.999 123.241 120.400 -0.263 0.000 2.264 32 K HA 0.013 4.217 4.320 -0.194 0.000 0.277 32 K C -1.119 175.333 176.600 -0.247 0.000 1.067 32 K CA -0.743 55.417 56.287 -0.212 0.000 0.900 32 K CB 0.340 32.744 32.500 -0.160 0.000 1.124 32 K HN 0.228 8.330 8.250 -0.246 0.000 0.469 33 V N 0.458 120.236 119.914 -0.227 0.000 2.970 33 V HA -0.407 3.565 4.120 -0.247 0.000 0.277 33 V C 1.099 176.986 176.094 -0.345 0.000 1.486 33 V CA 0.794 62.948 62.300 -0.242 0.000 1.480 33 V CB -0.133 31.591 31.823 -0.165 0.000 0.866 33 V HN 0.110 8.182 8.190 -0.198 0.000 0.512 34 G N 4.359 112.848 108.800 -0.518 0.000 2.421 34 G HA2 -0.439 2.649 3.960 -1.893 0.000 0.300 34 G HA3 -0.439 3.090 3.960 -0.717 0.000 0.300 34 G C -0.585 173.748 174.900 -0.945 0.000 0.974 34 G CA 0.851 45.306 45.100 -1.075 0.000 1.062 34 G HN -0.173 7.861 8.290 -0.427 0.000 0.514 35 E N 0.415 120.218 120.200 -0.662 0.000 4.428 35 E HA -0.240 3.966 4.350 -0.239 0.000 0.575 35 E C -0.737 175.766 176.600 -0.162 0.000 0.701 35 E CA 0.649 56.855 56.400 -0.323 0.000 3.828 35 E CB 1.173 30.736 29.700 -0.229 0.000 2.242 35 E HN -0.789 7.168 8.360 -0.614 0.034 0.355 36 K N -1.379 119.012 120.400 -0.015 0.000 2.067 36 K HA -0.008 4.430 4.320 0.198 0.000 0.399 36 K C -2.676 173.956 176.600 0.053 0.000 1.744 36 K CA 0.035 56.396 56.287 0.124 0.000 1.199 36 K CB 0.871 33.492 32.500 0.203 0.000 1.399 36 K HN -0.077 8.140 8.250 -0.055 0.000 0.458 37 L N 3.106 124.355 121.223 0.043 0.000 2.342 37 L HA 0.268 4.621 4.340 0.021 0.000 0.271 37 L C -1.042 175.846 176.870 0.029 0.000 1.008 37 L CA -1.689 53.167 54.840 0.026 0.000 0.818 37 L CB 3.509 45.579 42.059 0.019 0.000 1.296 37 L HN 0.093 8.262 8.230 0.053 0.093 0.427 38 S N -0.696 115.018 115.700 0.023 0.000 3.031 38 S HA 0.121 4.558 4.470 0.022 0.046 0.253 38 S C -0.850 173.762 174.600 0.020 0.000 0.996 38 S CA 0.138 58.350 58.200 0.021 0.000 1.098 38 S CB 1.196 64.406 63.200 0.017 0.000 1.042 38 S HN 0.287 8.609 8.310 0.021 0.000 0.593 39 E N 0.015 120.228 120.200 0.022 0.000 2.948 39 E HA 0.106 4.469 4.350 0.021 0.000 0.186 39 E C -1.337 175.278 176.600 0.026 0.000 0.951 39 E CA -0.221 56.191 56.400 0.021 0.000 1.308 39 E CB 1.235 30.946 29.700 0.017 0.000 1.037 39 E HN -0.409 7.965 8.360 0.023 0.000 0.469 40 G N -0.299 108.520 108.800 0.031 0.000 2.662 40 G HA2 -0.295 3.834 3.960 0.046 0.000 0.558 40 G HA3 -0.295 3.688 3.960 0.038 0.000 0.558 40 G C -1.340 173.586 174.900 0.043 0.000 1.081 40 G CA -0.298 44.826 45.100 0.040 0.000 1.261 40 G HN -0.144 8.219 8.290 0.031 -0.055 0.559 41 D N 3.205 123.634 120.400 0.049 0.000 2.425 41 D HA 0.252 4.913 4.640 0.035 0.000 0.274 41 D C 1.328 177.678 176.300 0.084 0.000 1.242 41 D CA -0.798 53.232 54.000 0.050 0.000 1.060 41 D CB 1.942 42.766 40.800 0.040 0.000 1.112 41 D HN -0.468 7.931 8.370 0.050 0.000 0.561 42 L N -5.148 116.135 121.223 0.099 0.000 2.420 42 L HA 0.064 4.483 4.340 0.131 0.000 0.198 42 L C -1.485 175.549 176.870 0.274 0.000 1.165 42 L CA 0.976 55.915 54.840 0.165 0.000 0.863 42 L CB 0.263 42.415 42.059 0.156 0.000 1.371 42 L HN 0.179 8.446 8.230 0.062 0.000 0.536 43 L N -10.185 111.255 121.223 0.362 0.000 2.611 43 L HA 0.365 5.058 4.340 0.385 -0.121 0.260 43 L C -0.999 176.011 176.870 0.235 0.000 0.924 43 L CA -1.251 53.787 54.840 0.329 0.000 0.901 43 L CB 2.805 44.978 42.059 0.191 0.000 1.369 43 L HN -0.203 8.235 8.230 0.347 0.000 0.415 44 A N 0.806 123.498 122.820 -0.215 0.000 2.509 44 A HA -0.213 3.690 4.320 -0.696 0.000 0.282 44 A C 0.155 177.621 177.584 -0.198 0.000 1.159 44 A CA 1.188 52.819 52.037 -0.676 0.000 0.863 44 A CB -0.451 17.867 19.000 -1.137 0.000 1.029 44 A HN 0.374 8.301 8.150 -0.371 0.000 0.542 45 E N 6.115 126.312 120.200 -0.004 0.000 1.814 45 E HA 0.077 4.594 4.350 -0.015 -0.176 0.264 45 E C -0.731 175.854 176.600 -0.024 0.000 1.179 45 E CA -1.171 55.232 56.400 0.005 0.000 0.972 45 E CB -0.208 29.530 29.700 0.063 0.000 1.077 45 E HN -0.145 8.294 8.360 0.132 0.000 0.417 46 I N 5.576 126.101 120.570 -0.075 0.000 2.823 46 I HA -0.068 4.298 4.170 -0.046 -0.223 0.290 46 I C -0.712 175.381 176.117 -0.039 0.000 1.091 46 I CA -0.459 60.802 61.300 -0.065 0.000 1.365 46 I CB 1.061 38.999 38.000 -0.105 0.000 1.427 46 I HN 0.202 8.252 8.210 -0.108 0.096 0.583 47 E N 2.228 122.412 120.200 -0.026 0.000 2.416 47 E HA 0.540 5.093 4.350 -0.023 -0.217 0.280 47 E C -1.180 175.411 176.600 -0.015 0.000 1.055 47 E CA -0.823 55.567 56.400 -0.018 0.000 0.825 47 E CB 3.669 33.366 29.700 -0.005 0.000 1.312 47 E HN -0.355 7.991 8.360 -0.024 0.000 0.452 48 T N -0.050 114.496 114.554 -0.013 0.000 3.336 48 T HA 0.288 4.633 4.350 -0.008 0.000 0.273 48 T C -0.146 174.550 174.700 -0.007 0.000 0.932 48 T CA 0.829 62.922 62.100 -0.010 0.000 0.995 48 T CB 1.709 70.568 68.868 -0.015 0.000 1.213 48 T HN 0.279 8.512 8.240 -0.013 0.000 0.502 49 D N -2.090 118.306 120.400 -0.007 0.000 3.793 49 D HA -0.039 4.599 4.640 -0.003 0.000 0.463 49 D C -0.925 175.371 176.300 -0.006 0.000 0.429 49 D CA 1.864 55.861 54.000 -0.005 0.000 0.891 49 D CB 0.690 41.487 40.800 -0.004 0.000 1.503 49 D HN -0.386 7.978 8.370 -0.010 0.000 0.205 50 K N -0.586 119.809 120.400 -0.009 0.000 2.589 50 K HA 0.243 4.559 4.320 -0.007 0.000 0.198 50 K C -2.303 174.290 176.600 -0.012 0.000 1.114 50 K CA -1.169 55.112 56.287 -0.009 0.000 1.070 50 K CB 1.411 33.905 32.500 -0.009 0.000 0.860 50 K HN -0.396 7.847 8.250 -0.011 0.000 0.536 51 A N -4.250 118.562 122.820 -0.014 0.000 2.549 51 A HA 0.156 4.466 4.320 -0.017 0.000 0.291 51 A C -2.626 174.945 177.584 -0.022 0.000 1.034 51 A CA 0.292 52.318 52.037 -0.019 0.000 0.655 51 A CB 1.316 20.302 19.000 -0.024 0.000 1.299 51 A HN -0.619 7.523 8.150 -0.013 0.000 0.427 52 T N -1.794 112.743 114.554 -0.027 0.000 3.483 52 T HA 0.124 4.458 4.350 -0.036 -0.006 0.329 52 T C -1.681 172.991 174.700 -0.047 0.000 1.014 52 T CA -1.077 61.003 62.100 -0.032 0.000 1.056 52 T CB 1.508 70.365 68.868 -0.018 0.000 1.090 52 T HN -0.004 8.219 8.240 -0.028 0.000 0.460 53 I N 3.655 124.182 120.570 -0.072 0.000 3.211 53 I HA 0.127 4.244 4.170 -0.089 0.000 0.297 53 I C -0.885 175.173 176.117 -0.099 0.000 1.095 53 I CA -2.287 58.951 61.300 -0.103 0.000 1.239 53 I CB 0.510 38.416 38.000 -0.156 0.000 1.455 53 I HN 0.124 8.223 8.210 -0.075 0.065 0.630 54 G N -0.138 108.595 108.800 -0.112 0.000 2.739 54 G HA2 0.034 4.112 3.960 -0.063 0.000 0.292 54 G HA3 0.034 3.987 3.960 -0.012 0.000 0.292 54 G C -1.020 173.860 174.900 -0.033 0.000 1.444 54 G CA -0.016 45.049 45.100 -0.057 0.000 1.144 54 G HN 0.050 8.258 8.290 -0.136 0.000 0.550 55 F N 4.668 124.519 119.950 -0.165 0.000 2.733 55 F HA 0.004 4.454 4.527 -0.127 0.000 0.344 55 F C -0.561 175.220 175.800 -0.031 0.000 1.179 55 F CA -3.404 54.502 58.000 -0.156 0.000 1.316 55 F CB -0.899 37.882 39.000 -0.365 0.000 1.577 55 F HN 0.421 8.618 8.300 0.011 0.110 0.591 56 E N 2.680 123.024 120.200 0.241 0.000 2.924 56 E HA -0.276 4.161 4.350 0.145 0.000 0.236 56 E C -0.147 176.549 176.600 0.160 0.000 1.028 56 E CA 0.885 57.384 56.400 0.165 0.000 0.952 56 E CB -1.063 28.704 29.700 0.111 0.000 0.918 56 E HN -0.316 8.062 8.360 0.167 0.082 0.536 57 V N 6.589 126.574 119.914 0.119 0.000 2.056 57 V HA 0.030 4.171 4.120 0.035 0.000 0.267 57 V C -0.662 175.466 176.094 0.056 0.000 1.535 57 V CA -1.962 60.373 62.300 0.058 0.000 1.475 57 V CB -2.561 29.286 31.823 0.040 0.000 1.441 57 V HN -0.240 8.030 8.190 0.133 0.000 0.500 58 Q N 5.354 125.192 119.800 0.063 0.000 2.520 58 Q HA -0.299 4.071 4.340 0.049 0.000 0.320 58 Q C -0.612 175.411 176.000 0.039 0.000 1.104 58 Q CA 1.308 57.141 55.803 0.050 0.000 1.062 58 Q CB -0.228 28.541 28.738 0.051 0.000 1.005 58 Q HN -0.428 7.835 8.270 0.079 0.054 0.390 59 E N -1.633 118.588 120.200 0.034 0.000 2.452 59 E HA -0.407 4.015 4.350 0.027 -0.056 0.155 59 E C -1.237 175.379 176.600 0.026 0.000 1.746 59 E CA 1.089 57.506 56.400 0.028 0.000 0.636 59 E CB -1.801 27.913 29.700 0.024 0.000 1.069 59 E HN 0.634 9.127 8.360 0.036 -0.112 0.335 60 E N -0.589 119.628 120.200 0.028 0.000 1.729 60 E HA 0.091 4.655 4.350 0.031 -0.195 0.220 60 E C -1.720 174.897 176.600 0.028 0.000 1.866 60 E CA -0.831 55.585 56.400 0.026 0.000 1.096 60 E CB 2.368 32.076 29.700 0.014 0.000 1.402 60 E HN -0.694 7.667 8.360 0.030 0.017 0.619 61 G N -1.779 107.037 108.800 0.027 0.000 2.842 61 G HA2 -0.202 3.754 3.960 -0.005 0.000 0.242 61 G HA3 -0.202 3.903 3.960 0.004 -0.144 0.242 61 G C -1.263 173.649 174.900 0.019 0.000 1.135 61 G CA 0.070 45.176 45.100 0.010 0.000 1.048 61 G HN 0.176 8.548 8.290 0.026 -0.067 0.530 62 Y N 1.561 121.822 120.300 -0.064 0.000 2.490 62 Y HA -0.200 4.447 4.550 -0.059 -0.133 0.281 62 Y C -0.879 174.976 175.900 -0.075 0.000 1.174 62 Y CA -0.549 57.513 58.100 -0.063 0.000 1.295 62 Y CB 0.844 39.272 38.460 -0.054 0.000 1.062 62 Y HN -0.396 8.081 8.280 0.156 -0.103 0.522 63 L N -3.073 118.044 121.223 -0.176 0.000 3.634 63 L HA -0.543 3.700 4.340 -0.162 0.000 0.647 63 L C -1.216 175.566 176.870 -0.147 0.000 1.199 63 L CA 0.079 54.780 54.840 -0.231 0.000 1.027 63 L CB -1.032 40.812 42.059 -0.359 0.000 1.511 63 L HN -0.377 7.720 8.230 -0.074 0.088 0.855 64 A N 3.333 126.174 122.820 0.035 0.000 1.859 64 A HA -0.101 4.341 4.320 0.204 0.000 0.212 64 A C 0.090 177.699 177.584 0.042 0.000 1.238 64 A CA 1.794 53.899 52.037 0.112 0.000 0.613 64 A CB 0.565 19.628 19.000 0.104 0.000 0.904 64 A HN 0.134 8.305 8.150 0.036 0.000 0.457 65 K N -0.836 119.585 120.400 0.035 0.000 3.135 65 K HA 0.148 4.489 4.320 0.035 0.000 0.210 65 K C -1.792 174.846 176.600 0.063 0.000 1.176 65 K CA -0.804 55.510 56.287 0.044 0.000 1.064 65 K CB 0.507 33.039 32.500 0.054 0.000 1.009 65 K HN -0.625 7.646 8.250 0.035 0.000 0.472 66 I N 0.436 121.023 120.570 0.028 0.000 2.389 66 I HA -0.160 4.103 4.170 0.157 0.000 0.295 66 I C -0.959 175.179 176.117 0.035 0.000 1.117 66 I CA 0.393 61.719 61.300 0.043 0.000 1.317 66 I CB -0.424 37.509 38.000 -0.110 0.000 1.431 66 I HN 0.040 8.181 8.210 -0.014 0.061 0.521 67 L N 7.651 128.927 121.223 0.089 0.000 2.766 67 L HA 0.289 4.648 4.340 0.032 0.000 0.241 67 L C -0.586 176.336 176.870 0.087 0.000 1.080 67 L CA 0.628 55.506 54.840 0.064 0.000 0.909 67 L CB 2.607 44.703 42.059 0.061 0.000 1.277 67 L HN -0.238 8.077 8.230 0.141 0.000 0.510 68 V N 1.453 121.455 119.914 0.147 0.000 2.277 68 V HA 0.410 4.598 4.120 0.113 0.000 0.269 68 V C -2.378 173.869 176.094 0.256 0.000 1.036 68 V CA -4.117 58.280 62.300 0.161 0.000 0.821 68 V CB 0.433 32.347 31.823 0.151 0.000 1.052 68 V HN -0.497 7.805 8.190 0.186 0.000 0.462 69 P HA 0.258 4.803 4.420 0.207 0.000 0.276 69 P C -0.832 176.621 177.300 0.255 0.000 1.252 69 P CA -1.445 61.766 63.100 0.185 0.000 0.802 69 P CB 0.835 32.561 31.700 0.044 0.000 1.035 70 E N -1.467 118.936 120.200 0.338 0.000 2.708 70 E HA -0.538 3.983 4.350 0.284 0.000 0.260 70 E C -0.090 176.595 176.600 0.142 0.000 0.937 70 E CA 1.715 58.280 56.400 0.275 0.000 0.953 70 E CB -1.035 28.822 29.700 0.263 0.000 0.915 70 E HN 0.176 8.742 8.360 0.344 0.000 0.487 71 G N 4.297 113.160 108.800 0.105 0.000 2.797 71 G HA2 -0.246 3.747 3.960 0.055 0.000 0.195 71 G HA3 -0.246 3.753 3.960 0.064 0.000 0.195 71 G C -0.005 174.928 174.900 0.055 0.000 1.026 71 G CA -0.172 44.968 45.100 0.067 0.000 0.759 71 G HN 0.315 8.574 8.290 0.103 0.093 0.475 72 T N 5.023 119.616 114.554 0.066 0.000 2.888 72 T HA -0.179 4.197 4.350 0.042 0.000 0.301 72 T C -1.491 173.228 174.700 0.031 0.000 1.001 72 T CA 1.798 63.928 62.100 0.050 0.000 1.147 72 T CB 0.449 69.355 68.868 0.063 0.000 0.931 72 T HN -0.629 7.666 8.240 0.092 0.000 0.541 73 R N 6.541 127.054 120.500 0.021 0.000 2.275 73 R HA 0.107 4.450 4.340 0.004 0.000 0.326 73 R C -1.766 174.537 176.300 0.005 0.000 0.973 73 R CA -0.663 55.443 56.100 0.009 0.000 0.854 73 R CB 0.800 31.104 30.300 0.008 0.000 1.156 73 R HN 0.207 8.490 8.270 0.023 0.000 0.487 74 D N 7.293 127.691 120.400 -0.003 0.000 2.504 74 D HA 0.376 5.016 4.640 -0.000 0.000 0.276 74 D C -0.551 175.741 176.300 -0.014 0.000 1.073 74 D CA 0.657 54.654 54.000 -0.005 0.000 0.905 74 D CB 2.170 42.968 40.800 -0.003 0.000 1.350 74 D HN 0.388 8.753 8.370 -0.009 0.000 0.496 75 V N -6.705 113.194 119.914 -0.024 0.000 3.047 75 V HA 0.203 4.308 4.120 -0.025 0.000 0.266 75 V C -3.123 172.943 176.094 -0.047 0.000 1.900 75 V CA -2.090 60.191 62.300 -0.031 0.000 0.937 75 V CB -0.429 31.376 31.823 -0.031 0.000 1.366 75 V HN -0.698 7.476 8.190 -0.027 0.000 0.442 76 P HA 0.171 4.551 4.420 -0.066 0.000 0.253 76 P C -1.581 175.670 177.300 -0.082 0.000 1.260 76 P CA 1.260 64.323 63.100 -0.062 0.000 0.800 76 P CB 0.462 32.133 31.700 -0.048 0.000 1.162 77 L N -3.568 117.605 121.223 -0.082 0.000 3.360 77 L HA 0.469 4.868 4.340 -0.130 -0.137 0.185 77 L C 0.143 176.953 176.870 -0.099 0.000 1.349 77 L CA 1.357 56.136 54.840 -0.100 0.000 0.976 77 L CB 0.341 42.354 42.059 -0.077 0.000 1.780 77 L HN -0.953 7.137 8.230 -0.068 0.099 0.582 78 G N -3.265 105.494 108.800 -0.068 0.000 2.606 78 G HA2 -0.317 3.612 3.960 -0.053 0.000 0.223 78 G HA3 -0.317 3.622 3.960 -0.036 0.000 0.223 78 G C -0.206 174.664 174.900 -0.050 0.000 1.106 78 G CA 2.199 47.268 45.100 -0.051 0.000 0.745 78 G HN 0.055 8.311 8.290 -0.058 0.000 0.597 79 T N 3.422 117.944 114.554 -0.053 0.000 2.409 79 T HA -0.148 4.188 4.350 -0.023 0.000 0.211 79 T C -1.284 173.392 174.700 -0.041 0.000 1.195 79 T CA -1.152 60.922 62.100 -0.043 0.000 3.342 79 T CB -0.232 68.602 68.868 -0.058 0.000 0.851 79 T HN -0.381 7.798 8.240 -0.056 0.028 0.302 80 P HA 0.207 4.791 4.420 0.025 -0.149 0.282 80 P C -1.609 175.726 177.300 0.059 0.000 1.262 80 P CA -0.703 62.415 63.100 0.029 0.000 0.773 80 P CB 0.420 32.146 31.700 0.043 0.000 0.879 81 L N -3.241 118.040 121.223 0.096 0.000 2.746 81 L HA 0.432 4.848 4.340 0.128 0.000 0.230 81 L C -1.177 175.831 176.870 0.231 0.000 1.034 81 L CA 0.220 55.150 54.840 0.150 0.000 0.922 81 L CB 2.268 44.414 42.059 0.146 0.000 1.496 81 L HN 0.268 8.396 8.230 0.107 0.166 0.498 82 C N -3.014 116.457 119.300 0.285 0.000 3.239 82 C HA 0.499 5.272 4.460 0.226 -0.177 0.329 82 C C -1.776 173.361 174.990 0.245 0.000 1.252 82 C CA -0.941 58.263 59.018 0.310 0.000 1.323 82 C CB 4.543 32.619 27.740 0.561 0.000 1.663 82 C HN -0.710 7.684 8.230 0.273 0.000 0.487 83 I N 4.357 125.016 120.570 0.148 0.000 2.328 83 I HA 0.701 5.239 4.170 0.093 -0.312 0.287 83 I C -1.480 174.624 176.117 -0.022 0.000 1.012 83 I CA -1.791 59.547 61.300 0.063 0.000 1.195 83 I CB 2.183 40.204 38.000 0.034 0.000 1.350 83 I HN -0.056 8.125 8.210 0.132 0.107 0.464 84 I N 8.968 129.457 120.570 -0.135 0.000 2.834 84 I HA 0.155 4.295 4.170 -0.049 0.000 0.305 84 I C -0.380 175.674 176.117 -0.105 0.000 1.008 84 I CA 0.664 61.884 61.300 -0.133 0.000 1.273 84 I CB 0.898 38.726 38.000 -0.287 0.000 1.432 84 I HN -0.239 7.829 8.210 -0.237 0.000 0.557 85 V N -1.271 118.615 119.914 -0.046 0.000 3.091 85 V HA 0.091 4.177 4.120 -0.056 0.000 0.245 85 V C -1.050 175.041 176.094 -0.004 0.000 1.769 85 V CA 0.701 62.974 62.300 -0.045 0.000 0.989 85 V CB 1.843 33.619 31.823 -0.077 0.000 0.961 85 V HN -0.011 8.174 8.190 -0.009 0.000 0.382 86 E N -1.140 119.101 120.200 0.068 0.000 3.169 86 E HA -0.422 4.161 4.350 0.215 -0.104 0.305 86 E C -1.287 175.297 176.600 -0.025 0.000 0.912 86 E CA 0.538 56.998 56.400 0.101 0.000 1.029 86 E CB -1.274 28.447 29.700 0.036 0.000 1.514 86 E HN 0.132 8.595 8.360 0.115 -0.033 0.412 87 K N -2.008 118.292 120.400 -0.166 0.000 2.580 87 K HA -0.268 3.866 4.320 -0.311 0.000 0.278 87 K C -0.781 175.363 176.600 -0.761 0.000 0.960 87 K CA 1.495 57.464 56.287 -0.529 0.000 0.988 87 K CB 0.582 32.656 32.500 -0.710 0.000 0.887 87 K HN -0.157 8.098 8.250 0.009 0.000 0.509 88 E N 1.491 121.394 120.200 -0.496 0.000 2.452 88 E HA -0.109 4.086 4.350 -0.258 0.000 0.197 88 E C -1.187 175.207 176.600 -0.343 0.000 1.022 88 E CA 0.034 56.236 56.400 -0.330 0.000 0.890 88 E CB 0.302 29.900 29.700 -0.170 0.000 0.918 88 E HN 0.274 8.408 8.360 -0.377 0.000 0.496 89 A N -0.881 121.660 122.820 -0.464 0.000 2.435 89 A HA -0.169 4.014 4.320 -0.229 0.000 0.686 89 A C -1.602 175.913 177.584 -0.115 0.000 0.138 89 A CA 0.965 52.860 52.037 -0.236 0.000 0.024 89 A CB -0.740 18.224 19.000 -0.060 0.000 3.974 89 A HN -0.352 7.407 8.150 -0.577 0.045 0.548 90 D N 0.973 121.332 120.400 -0.068 0.000 2.192 90 D HA 0.006 4.628 4.640 -0.031 0.000 0.200 90 D C -2.177 174.113 176.300 -0.018 0.000 1.281 90 D CA -0.552 53.422 54.000 -0.044 0.000 0.895 90 D CB -0.133 40.628 40.800 -0.064 0.000 1.643 90 D HN -0.168 8.169 8.370 -0.055 0.000 0.510 91 I N -0.665 119.908 120.570 0.005 0.000 2.693 91 I HA 0.439 4.623 4.170 0.023 0.000 0.303 91 I C -1.132 175.013 176.117 0.047 0.000 1.025 91 I CA -0.408 60.908 61.300 0.026 0.000 1.086 91 I CB 1.532 39.551 38.000 0.033 0.000 1.268 91 I HN -0.153 8.061 8.210 0.008 0.000 0.440 92 S N 5.492 121.237 115.700 0.075 0.000 2.269 92 S HA 0.010 4.565 4.470 0.142 0.000 0.310 92 S C -0.783 173.930 174.600 0.189 0.000 0.761 92 S CA 0.017 58.303 58.200 0.142 0.000 0.849 92 S CB 0.777 64.060 63.200 0.139 0.000 1.204 92 S HN 0.146 8.497 8.310 0.069 0.000 0.443 93 A N 5.218 128.131 122.820 0.155 0.000 1.837 93 A HA -0.208 4.183 4.320 0.118 0.000 0.216 93 A C -0.215 177.508 177.584 0.231 0.000 1.210 93 A CA 1.719 53.836 52.037 0.134 0.000 0.632 93 A CB -0.287 18.745 19.000 0.053 0.000 0.843 93 A HN 0.103 8.324 8.150 0.118 0.000 0.448 94 F N -3.793 116.129 119.950 -0.047 0.000 2.460 94 F HA -0.257 4.168 4.527 -0.170 0.000 0.328 94 F C -0.823 174.793 175.800 -0.307 0.000 1.081 94 F CA -0.211 57.703 58.000 -0.143 0.000 1.136 94 F CB 0.126 39.106 39.000 -0.033 0.000 1.527 94 F HN -0.221 8.117 8.300 0.064 0.000 0.806 95 A N -1.617 121.045 122.820 -0.263 0.000 2.123 95 A HA -0.140 4.126 4.320 -0.091 0.000 0.214 95 A C -0.537 176.732 177.584 -0.525 0.000 1.152 95 A CA 0.785 52.674 52.037 -0.247 0.000 0.728 95 A CB 0.485 19.407 19.000 -0.129 0.000 0.814 95 A HN -0.037 7.945 8.150 -0.280 0.000 0.464 96 D N -2.604 117.393 120.400 -0.672 0.000 2.326 96 D HA 0.049 4.464 4.640 -0.376 0.000 0.251 96 D C -1.327 174.462 176.300 -0.852 0.000 1.023 96 D CA -0.246 53.412 54.000 -0.569 0.000 0.966 96 D CB 1.152 41.759 40.800 -0.321 0.000 1.156 96 D HN -0.407 7.550 8.370 -0.618 0.042 0.494 97 Y N -1.100 119.264 120.300 0.107 0.000 2.517 97 Y HA 0.117 4.803 4.550 0.226 0.000 0.346 97 Y C 0.227 176.179 175.900 0.087 0.000 1.113 97 Y CA -0.976 57.207 58.100 0.138 0.000 1.295 97 Y CB 1.134 39.653 38.460 0.099 0.000 1.094 97 Y HN -0.038 8.232 8.280 -0.017 0.000 0.608 98 R N 2.338 122.947 120.500 0.181 0.000 2.133 98 R HA -0.225 4.166 4.340 0.085 0.000 0.245 98 R C -0.813 175.558 176.300 0.117 0.000 1.137 98 R CA 2.832 59.002 56.100 0.116 0.000 0.947 98 R CB -1.894 28.462 30.300 0.094 0.000 0.865 98 R HN 0.413 8.788 8.270 0.175 0.000 0.437 99 P HA 0.168 4.628 4.420 0.066 0.000 0.307 99 P C -1.196 176.156 177.300 0.087 0.000 1.306 99 P CA -0.104 63.050 63.100 0.089 0.000 0.742 99 P CB 0.312 32.057 31.700 0.075 0.000 1.349 100 T N -5.235 109.344 114.554 0.041 0.000 3.447 100 T HA 0.083 4.444 4.350 0.019 0.000 0.218 100 T C -0.040 174.642 174.700 -0.030 0.000 0.972 100 T CA 0.461 62.567 62.100 0.010 0.000 1.264 100 T CB 0.448 69.320 68.868 0.007 0.000 1.284 100 T HN -0.082 8.177 8.240 0.030 0.000 0.361 101 E N 0.280 120.464 120.200 -0.026 0.000 2.449 101 E HA 0.266 4.578 4.350 -0.063 0.000 0.254 101 E C -0.436 176.146 176.600 -0.030 0.000 0.907 101 E CA -0.856 55.519 56.400 -0.042 0.000 0.840 101 E CB 1.970 31.646 29.700 -0.040 0.000 1.459 101 E HN -0.146 8.207 8.360 -0.013 0.000 0.407 102 V N -0.081 119.812 119.914 -0.034 0.000 3.620 102 V HA 0.089 4.195 4.120 -0.024 0.000 0.286 102 V C -0.286 175.796 176.094 -0.020 0.000 1.288 102 V CA -0.062 62.222 62.300 -0.027 0.000 1.178 102 V CB -0.567 31.236 31.823 -0.033 0.000 0.986 102 V HN 0.260 8.425 8.190 -0.041 0.000 0.431 103 T N 4.726 119.269 114.554 -0.018 0.000 2.875 103 T HA 0.028 4.370 4.350 -0.013 0.000 0.307 103 T C -1.237 173.458 174.700 -0.008 0.000 1.013 103 T CA -0.278 61.814 62.100 -0.013 0.000 0.970 103 T CB -0.280 68.580 68.868 -0.014 0.000 0.986 103 T HN -0.577 7.552 8.240 -0.020 0.099 0.536 104 D N 7.322 127.718 120.400 -0.007 0.000 2.357 104 D HA -0.084 4.556 4.640 -0.001 0.000 0.265 104 D C -0.501 175.798 176.300 -0.002 0.000 1.334 104 D CA 0.832 54.830 54.000 -0.003 0.000 0.984 104 D CB 0.225 41.024 40.800 -0.002 0.000 1.077 104 D HN 0.130 8.496 8.370 -0.008 0.000 0.514 105 L N 4.617 125.840 121.223 -0.001 0.000 2.562 105 L HA -0.067 4.272 4.340 -0.002 0.000 0.271 105 L C 0.224 177.095 176.870 0.001 0.000 1.167 105 L CA 0.455 55.295 54.840 -0.000 0.000 0.917 105 L CB 0.533 42.593 42.059 0.001 0.000 1.187 105 L HN -0.121 8.109 8.230 0.000 0.000 0.482 106 K N 0.000 120.400 120.400 -0.000 0.000 2.780 106 K HA 0.000 4.320 4.320 0.001 0.000 0.191 106 K CA 0.000 56.287 56.287 0.000 0.000 0.838 106 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 106 K HN 0.000 8.249 8.250 -0.001 0.000 0.543