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 2dct_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIKDLKRLA RYNPEKMAKI PVFQSERMLY DLYALLPGQA QKVHVHEGSD DATA SEQUENCE KVYYALEGEV VVRVGEEEAL LAPGMAAFAP AGAPHGVRNE SASPALLLVV DATA SEQUENCE TAPRP 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 E N 4.797 124.978 120.200 -0.033 0.000 2.089 2 E HA 0.511 4.866 4.350 0.008 0.000 0.284 2 E C -1.068 175.616 176.600 0.139 0.000 1.023 2 E CA -0.245 56.200 56.400 0.075 0.000 0.819 2 E CB 1.896 31.651 29.700 0.090 0.000 1.076 2 E HN 0.545 8.905 8.360 -0.000 0.000 0.396 3 I N 2.961 123.641 120.570 0.183 0.000 2.499 3 I HA 0.334 4.508 4.170 0.008 0.000 0.288 3 I C -1.328 174.896 176.117 0.178 0.000 1.048 3 I CA -0.600 60.816 61.300 0.193 0.000 1.062 3 I CB 0.961 39.012 38.000 0.086 0.000 1.238 3 I HN 0.330 8.540 8.210 -0.000 0.000 0.426 4 K N 5.234 125.742 120.400 0.179 0.000 2.426 4 K HA 0.311 4.635 4.320 0.008 0.000 0.251 4 K C -1.529 175.098 176.600 0.045 0.000 0.941 4 K CA -0.924 55.393 56.287 0.050 0.000 0.808 4 K CB 1.980 34.421 32.500 -0.098 0.000 1.265 4 K HN 0.440 8.690 8.250 -0.000 0.000 0.432 5 D N 3.731 124.148 120.400 0.028 0.000 2.411 5 D HA 0.114 4.758 4.640 0.008 0.000 0.225 5 D C 1.129 177.442 176.300 0.021 0.000 1.156 5 D CA -0.127 53.894 54.000 0.035 0.000 0.874 5 D CB 0.695 41.514 40.800 0.032 0.000 1.034 5 D HN 0.479 8.850 8.370 -0.000 0.000 0.502 6 L N 3.232 124.475 121.223 0.034 0.000 1.997 6 L HA -0.265 4.080 4.340 0.008 0.000 0.216 6 L C 2.144 179.026 176.870 0.019 0.000 1.074 6 L CA 1.250 56.104 54.840 0.023 0.000 0.763 6 L CB -0.442 41.655 42.059 0.064 0.000 0.890 6 L HN 0.275 8.505 8.230 -0.000 0.000 0.434 7 K N 0.326 120.749 120.400 0.038 0.000 2.063 7 K HA -0.149 4.176 4.320 0.008 0.000 0.208 7 K C 2.045 178.665 176.600 0.033 0.000 1.048 7 K CA 1.338 57.650 56.287 0.041 0.000 0.928 7 K CB -0.326 32.204 32.500 0.051 0.000 0.713 7 K HN 0.225 8.475 8.250 -0.000 0.000 0.442 8 R N 0.160 120.675 120.500 0.025 0.000 2.285 8 R HA 0.001 4.345 4.340 0.008 0.000 0.213 8 R C 1.659 177.962 176.300 0.005 0.000 1.068 8 R CA 0.644 56.756 56.100 0.020 0.000 1.004 8 R CB -0.201 30.110 30.300 0.018 0.000 0.873 8 R HN 0.193 8.463 8.270 -0.000 0.000 0.467 9 L N 0.230 121.446 121.223 -0.011 0.000 2.446 9 L HA 0.168 4.513 4.340 0.008 0.000 0.219 9 L C 0.961 177.799 176.870 -0.053 0.000 1.116 9 L CA -0.396 54.423 54.840 -0.035 0.000 0.844 9 L CB -0.094 41.932 42.059 -0.055 0.000 0.970 9 L HN 0.023 8.253 8.230 -0.000 0.000 0.457 10 A N 1.431 124.220 122.820 -0.052 0.000 2.546 10 A HA 0.300 4.624 4.320 0.008 0.000 0.243 10 A C 0.001 177.497 177.584 -0.147 0.000 1.063 10 A CA 0.392 52.345 52.037 -0.139 0.000 0.757 10 A CB -0.010 18.948 19.000 -0.070 0.000 0.991 10 A HN 0.190 8.340 8.150 -0.000 0.000 0.503 11 R N 1.149 121.467 120.500 -0.303 0.000 2.651 11 R HA 0.433 4.777 4.340 0.008 0.000 0.278 11 R C -1.925 174.158 176.300 -0.362 0.000 1.010 11 R CA -0.422 55.578 56.100 -0.166 0.000 0.896 11 R CB 1.450 31.703 30.300 -0.079 0.000 1.211 11 R HN 0.729 8.999 8.270 -0.000 0.000 0.456 12 Y N 0.536 120.836 120.300 -0.000 0.000 2.364 12 Y HA 0.331 4.885 4.550 0.007 0.000 0.340 12 Y C 0.649 176.544 175.900 -0.008 0.000 0.975 12 Y CA -0.790 57.308 58.100 -0.004 0.000 1.089 12 Y CB 1.786 40.245 38.460 -0.003 0.000 1.192 12 Y HN 0.376 8.656 8.280 -0.000 0.000 0.454 13 N N 5.023 123.784 118.700 0.102 0.000 2.425 13 N HA 0.248 4.992 4.740 0.008 0.000 0.268 13 N C -2.050 173.499 175.510 0.065 0.000 0.991 13 N CA -2.592 50.490 53.050 0.054 0.000 0.931 13 N CB 1.803 40.295 38.487 0.008 0.000 1.130 13 N HN 0.285 8.665 8.380 -0.000 0.000 0.493 14 P HA -0.044 4.377 4.420 -0.000 0.000 0.223 14 P C 0.310 177.622 177.300 0.020 0.000 1.151 14 P CA 0.972 64.093 63.100 0.035 0.000 0.787 14 P CB 0.694 32.408 31.700 0.023 0.000 0.788 15 E N 0.762 120.970 120.200 0.013 0.000 2.230 15 E HA 0.003 4.358 4.350 0.008 0.000 0.192 15 E C 1.030 177.629 176.600 -0.002 0.000 0.987 15 E CA 0.888 57.290 56.400 0.003 0.000 0.841 15 E CB 0.071 29.771 29.700 -0.001 0.000 0.783 15 E HN 0.566 8.926 8.360 -0.000 0.000 0.481 16 K N -1.086 119.312 120.400 -0.002 0.000 2.642 16 K HA 0.260 4.585 4.320 0.008 0.000 0.290 16 K C -0.462 176.126 176.600 -0.020 0.000 1.006 16 K CA -0.757 55.521 56.287 -0.015 0.000 0.869 16 K CB 0.969 33.452 32.500 -0.029 0.000 1.499 16 K HN -0.103 8.147 8.250 -0.000 0.000 0.403 17 M N 1.727 121.304 119.600 -0.038 0.000 2.240 17 M HA 0.104 4.588 4.480 0.008 0.000 0.346 17 M C -0.525 175.712 176.300 -0.104 0.000 1.236 17 M CA 0.565 55.830 55.300 -0.059 0.000 0.986 17 M CB 0.454 32.992 32.600 -0.103 0.000 1.786 17 M HN 0.788 9.078 8.290 -0.000 0.000 0.457 18 A N 5.834 128.590 122.820 -0.107 0.000 2.290 18 A HA 0.404 4.729 4.320 0.008 0.000 0.310 18 A C -0.604 176.881 177.584 -0.164 0.000 1.202 18 A CA -0.682 51.277 52.037 -0.130 0.000 0.837 18 A CB 0.566 19.479 19.000 -0.144 0.000 1.139 18 A HN 0.875 9.025 8.150 -0.000 0.000 0.509 19 K N 3.289 123.597 120.400 -0.155 0.000 2.339 19 K HA 0.591 4.915 4.320 0.008 0.000 0.264 19 K C -1.511 175.072 176.600 -0.029 0.000 0.986 19 K CA -0.268 55.946 56.287 -0.123 0.000 0.866 19 K CB 0.522 32.912 32.500 -0.184 0.000 1.103 19 K HN 0.672 8.922 8.250 -0.000 0.000 0.441 20 I N 7.057 127.639 120.570 0.020 0.000 2.405 20 I HA 0.263 4.438 4.170 0.008 0.000 0.280 20 I C -2.268 173.861 176.117 0.020 0.000 1.027 20 I CA -2.642 58.655 61.300 -0.005 0.000 1.161 20 I CB 1.624 39.596 38.000 -0.046 0.000 1.300 20 I HN 0.404 8.614 8.210 -0.000 0.000 0.463 21 P HA 0.021 4.441 4.420 -0.000 0.000 0.267 21 P C 0.812 178.098 177.300 -0.024 0.000 1.209 21 P CA 0.082 63.202 63.100 0.035 0.000 0.763 21 P CB 1.135 32.861 31.700 0.042 0.000 0.816 22 V N 3.343 123.231 119.914 -0.043 0.000 2.331 22 V HA 0.023 4.148 4.120 0.008 0.000 0.242 22 V C 0.553 176.345 176.094 -0.503 0.000 1.034 22 V CA 1.573 63.699 62.300 -0.290 0.000 1.027 22 V CB -0.540 31.131 31.823 -0.252 0.000 0.667 22 V HN 0.366 8.556 8.190 -0.000 0.000 0.457 23 F N -0.784 119.227 119.950 0.101 0.000 2.588 23 F HA 0.653 5.184 4.527 0.007 0.000 0.314 23 F C -0.080 175.741 175.800 0.034 0.000 1.069 23 F CA -1.271 56.742 58.000 0.021 0.000 0.931 23 F CB 1.396 40.351 39.000 -0.075 0.000 1.260 23 F HN -0.209 8.091 8.300 -0.000 0.000 0.465 24 Q N 1.703 121.639 119.800 0.226 0.000 2.465 24 Q HA 0.300 4.645 4.340 0.008 0.000 0.237 24 Q C -0.549 175.507 176.000 0.095 0.000 1.051 24 Q CA -0.259 55.620 55.803 0.126 0.000 0.874 24 Q CB 1.598 30.386 28.738 0.085 0.000 1.207 24 Q HN 0.594 8.864 8.270 -0.000 0.000 0.508 25 S N 1.937 117.689 115.700 0.087 0.000 2.472 25 S HA 0.269 4.743 4.470 0.008 0.000 0.303 25 S C 0.728 175.345 174.600 0.029 0.000 1.099 25 S CA -0.468 57.754 58.200 0.037 0.000 1.077 25 S CB 0.973 64.192 63.200 0.032 0.000 1.031 25 S HN 0.488 8.798 8.310 -0.000 0.000 0.487 26 E N 2.304 122.510 120.200 0.009 0.000 2.427 26 E HA 0.025 4.380 4.350 0.008 0.000 0.196 26 E C 1.241 177.844 176.600 0.006 0.000 1.028 26 E CA 0.286 56.691 56.400 0.008 0.000 0.864 26 E CB 0.173 29.873 29.700 0.000 0.000 0.813 26 E HN 0.428 8.788 8.360 -0.000 0.000 0.514 27 R N -0.010 120.493 120.500 0.004 0.000 2.290 27 R HA 0.241 4.585 4.340 0.008 0.000 0.197 27 R C 1.074 177.381 176.300 0.012 0.000 0.913 27 R CA 0.360 56.461 56.100 0.002 0.000 1.040 27 R CB 0.209 30.505 30.300 -0.008 0.000 0.992 27 R HN 0.262 8.532 8.270 -0.000 0.000 0.500 28 M N -1.958 117.660 119.600 0.030 0.000 2.895 28 M HA 0.395 4.879 4.480 0.008 0.000 0.271 28 M C -1.722 174.624 176.300 0.076 0.000 1.174 28 M CA -0.798 54.529 55.300 0.044 0.000 0.816 28 M CB 1.691 34.335 32.600 0.072 0.000 1.647 28 M HN -0.287 8.003 8.290 -0.000 0.000 0.506 29 L N 1.801 123.062 121.223 0.063 0.000 2.309 29 L HA 0.552 4.897 4.340 0.008 0.000 0.282 29 L C -1.658 175.298 176.870 0.143 0.000 1.036 29 L CA -0.656 54.237 54.840 0.088 0.000 0.806 29 L CB 1.467 43.549 42.059 0.039 0.000 1.220 29 L HN 0.732 8.962 8.230 -0.000 0.000 0.429 30 Y N 2.742 123.070 120.300 0.048 0.000 2.594 30 Y HA 0.340 4.895 4.550 0.008 0.000 0.338 30 Y C -0.960 174.951 175.900 0.019 0.000 1.019 30 Y CA -0.757 57.375 58.100 0.054 0.000 1.306 30 Y CB 0.686 39.249 38.460 0.171 0.000 1.094 30 Y HN 0.541 8.821 8.280 -0.000 0.000 0.534 31 D N 4.157 124.526 120.400 -0.052 0.000 2.423 31 D HA 0.512 5.157 4.640 0.008 0.000 0.235 31 D C -0.924 175.339 176.300 -0.062 0.000 1.011 31 D CA -0.447 53.558 54.000 0.009 0.000 0.963 31 D CB 2.525 43.417 40.800 0.154 0.000 1.349 31 D HN 0.445 8.815 8.370 -0.000 0.000 0.508 32 L N 1.208 122.459 121.223 0.047 0.000 2.322 32 L HA 0.341 4.685 4.340 0.008 0.000 0.281 32 L C -1.047 175.981 176.870 0.264 0.000 1.014 32 L CA -0.863 54.007 54.840 0.050 0.000 0.815 32 L CB 1.014 43.072 42.059 -0.002 0.000 1.247 32 L HN 0.187 8.417 8.230 -0.000 0.000 0.421 33 Y N 1.834 122.116 120.300 -0.029 0.000 2.334 33 Y HA 0.523 5.078 4.550 0.008 0.000 0.336 33 Y C 0.317 176.179 175.900 -0.063 0.000 0.960 33 Y CA -1.535 56.553 58.100 -0.021 0.000 1.164 33 Y CB 1.895 40.386 38.460 0.052 0.000 1.155 33 Y HN 0.516 8.796 8.280 -0.000 0.000 0.478 34 A N 5.639 128.446 122.820 -0.021 0.000 2.273 34 A HA 0.717 5.041 4.320 0.008 0.000 0.320 34 A C -1.226 176.372 177.584 0.023 0.000 1.358 34 A CA -0.542 51.367 52.037 -0.214 0.000 0.910 34 A CB -0.227 18.262 19.000 -0.852 0.000 1.159 34 A HN 0.615 8.765 8.150 -0.000 0.000 0.526 35 L N 3.400 124.760 121.223 0.228 0.000 2.305 35 L HA 0.463 4.808 4.340 0.008 0.000 0.284 35 L C 0.016 177.034 176.870 0.248 0.000 1.013 35 L CA 0.093 55.054 54.840 0.201 0.000 0.819 35 L CB 1.304 43.432 42.059 0.115 0.000 1.227 35 L HN 0.613 8.843 8.230 -0.000 0.000 0.417 36 L N 3.962 125.303 121.223 0.197 0.000 2.456 36 L HA 0.445 4.789 4.340 0.008 0.000 0.257 36 L C -1.954 174.930 176.870 0.024 0.000 1.162 36 L CA -1.820 53.057 54.840 0.063 0.000 0.808 36 L CB 0.677 42.764 42.059 0.047 0.000 1.136 36 L HN 0.330 8.560 8.230 -0.000 0.000 0.466 37 P HA -0.009 4.411 4.420 -0.000 0.000 0.265 37 P C 0.575 177.872 177.300 -0.005 0.000 1.187 37 P CA 1.018 64.110 63.100 -0.013 0.000 0.766 37 P CB 0.549 32.232 31.700 -0.028 0.000 0.820 38 G N 1.130 109.927 108.800 -0.004 0.000 2.205 38 G HA2 -0.260 3.705 3.960 0.008 0.000 0.261 38 G HA3 -0.260 3.705 3.960 0.008 0.000 0.261 38 G C 0.179 175.079 174.900 -0.001 0.000 0.980 38 G CA -0.135 44.963 45.100 -0.005 0.000 0.632 38 G HN 0.579 8.868 8.290 -0.000 0.000 0.533 39 Q N -0.001 119.804 119.800 0.008 0.000 2.249 39 Q HA 0.744 5.089 4.340 0.008 0.000 0.226 39 Q C 0.161 176.163 176.000 0.003 0.000 0.983 39 Q CA 0.162 55.969 55.803 0.008 0.000 0.930 39 Q CB 1.793 30.546 28.738 0.025 0.000 1.193 39 Q HN 1.196 9.466 8.270 -0.000 0.000 0.508 40 A N 0.774 123.589 122.820 -0.007 0.000 2.566 40 A HA 0.249 4.574 4.320 0.008 0.000 0.290 40 A C -1.889 175.682 177.584 -0.022 0.000 1.071 40 A CA -0.697 51.335 52.037 -0.008 0.000 0.658 40 A CB 1.701 20.695 19.000 -0.011 0.000 1.285 40 A HN 0.602 8.752 8.150 -0.000 0.000 0.427 41 Q N 1.539 121.341 119.800 0.003 0.000 2.398 41 Q HA 0.306 4.650 4.340 0.008 0.000 0.251 41 Q C -0.674 175.334 176.000 0.013 0.000 0.999 41 Q CA -0.365 55.440 55.803 0.003 0.000 0.874 41 Q CB 0.433 29.258 28.738 0.145 0.000 1.215 41 Q HN 0.615 8.885 8.270 -0.000 0.000 0.470 42 K N 1.425 121.818 120.400 -0.011 0.000 2.494 42 K HA 0.021 4.345 4.320 0.008 0.000 0.273 42 K C -0.111 176.484 176.600 -0.009 0.000 0.970 42 K CA -0.192 56.090 56.287 -0.009 0.000 0.963 42 K CB 0.480 32.976 32.500 -0.008 0.000 0.913 42 K HN 0.428 8.678 8.250 -0.000 0.000 0.502 43 V N 2.568 122.464 119.914 -0.030 0.000 2.720 43 V HA -0.095 4.029 4.120 0.008 0.000 0.307 43 V C 0.129 176.168 176.094 -0.092 0.000 1.071 43 V CA 0.697 62.953 62.300 -0.074 0.000 1.199 43 V CB -0.146 31.636 31.823 -0.069 0.000 0.900 43 V HN 0.741 8.931 8.190 -0.000 0.000 0.494 44 H N 2.685 121.517 119.070 -0.396 0.000 2.985 44 H HA 0.778 5.339 4.556 0.007 0.000 0.360 44 H C -1.379 173.604 175.328 -0.576 0.000 1.221 44 H CA -0.581 55.201 56.048 -0.443 0.000 1.121 44 H CB 2.167 31.662 29.762 -0.446 0.000 1.854 44 H HN 0.381 8.661 8.280 -0.000 0.000 0.551 45 V N 3.206 122.667 119.914 -0.755 0.000 2.577 45 V HA 0.256 4.380 4.120 0.008 0.000 0.303 45 V C -0.979 174.958 176.094 -0.263 0.000 1.042 45 V CA -0.799 61.297 62.300 -0.338 0.000 0.872 45 V CB 1.585 33.271 31.823 -0.228 0.000 0.998 45 V HN 0.772 8.962 8.190 -0.000 0.000 0.423 46 H N 3.455 122.657 119.070 0.220 0.000 2.673 46 H HA 0.345 4.905 4.556 0.007 0.000 0.293 46 H C 0.488 175.868 175.328 0.086 0.000 1.065 46 H CA -0.461 55.697 56.048 0.184 0.000 1.236 46 H CB 1.584 31.479 29.762 0.223 0.000 1.389 46 H HN 0.679 8.959 8.280 -0.000 0.000 0.481 47 E N 2.273 122.566 120.200 0.155 0.000 2.160 47 E HA -0.071 4.283 4.350 0.008 0.000 0.195 47 E C 1.725 178.375 176.600 0.082 0.000 0.991 47 E CA 1.297 57.748 56.400 0.085 0.000 0.810 47 E CB 0.320 30.052 29.700 0.052 0.000 0.742 47 E HN 0.739 9.099 8.360 -0.000 0.000 0.466 48 G N -1.020 107.839 108.800 0.098 0.000 3.969 48 G HA2 0.253 4.218 3.960 0.008 0.000 0.291 48 G HA3 0.253 4.218 3.960 0.008 0.000 0.291 48 G C -0.223 174.706 174.900 0.049 0.000 1.016 48 G CA -0.281 44.856 45.100 0.062 0.000 0.819 48 G HN 0.018 8.308 8.290 -0.000 0.000 0.493 49 S N 0.192 115.932 115.700 0.068 0.000 2.541 49 S HA 0.540 5.015 4.470 0.008 0.000 0.280 49 S C -1.661 172.956 174.600 0.028 0.000 1.112 49 S CA -0.678 57.527 58.200 0.008 0.000 0.925 49 S CB 2.439 65.559 63.200 -0.134 0.000 1.067 49 S HN 0.124 8.434 8.310 -0.000 0.000 0.479 50 D N 1.727 122.141 120.400 0.023 0.000 2.193 50 D HA 0.499 5.144 4.640 0.008 0.000 0.249 50 D C -0.272 176.021 176.300 -0.013 0.000 1.034 50 D CA -0.249 53.779 54.000 0.047 0.000 0.902 50 D CB 1.063 42.017 40.800 0.257 0.000 1.182 50 D HN 0.297 8.667 8.370 -0.000 0.000 0.436 51 K N 0.585 120.925 120.400 -0.101 0.000 2.422 51 K HA 0.622 4.946 4.320 0.008 0.000 0.251 51 K C -1.791 174.704 176.600 -0.174 0.000 0.933 51 K CA -0.745 55.404 56.287 -0.231 0.000 0.798 51 K CB 1.643 33.868 32.500 -0.458 0.000 1.238 51 K HN 0.134 8.384 8.250 -0.000 0.000 0.428 52 V N 4.280 124.071 119.914 -0.205 0.000 2.531 52 V HA 0.399 4.523 4.120 0.008 0.000 0.301 52 V C -1.379 174.594 176.094 -0.201 0.000 1.034 52 V CA -0.839 61.416 62.300 -0.075 0.000 0.865 52 V CB 1.264 33.094 31.823 0.012 0.000 0.995 52 V HN 0.656 8.846 8.190 -0.000 0.000 0.424 53 Y N 3.916 124.224 120.300 0.013 0.000 2.342 53 Y HA 0.635 5.189 4.550 0.006 0.000 0.334 53 Y C -0.502 175.436 175.900 0.062 0.000 1.067 53 Y CA -0.592 57.491 58.100 -0.028 0.000 1.128 53 Y CB 1.583 40.030 38.460 -0.021 0.000 1.200 53 Y HN 0.665 8.945 8.280 -0.000 0.000 0.464 54 Y N 2.013 122.348 120.300 0.059 0.000 2.373 54 Y HA 0.729 5.283 4.550 0.006 0.000 0.336 54 Y C -0.953 174.958 175.900 0.019 0.000 0.979 54 Y CA -1.704 56.410 58.100 0.023 0.000 1.080 54 Y CB 1.213 39.658 38.460 -0.026 0.000 1.190 54 Y HN 0.711 8.991 8.280 -0.000 0.000 0.446 55 A N 7.490 129.956 122.820 -0.589 0.000 2.376 55 A HA 0.352 4.677 4.320 0.008 0.000 0.298 55 A C 0.207 177.351 177.584 -0.733 0.000 1.271 55 A CA -0.268 51.481 52.037 -0.480 0.000 0.926 55 A CB -0.273 18.562 19.000 -0.275 0.000 1.141 55 A HN 1.065 9.215 8.150 -0.000 0.000 0.539 56 L N 1.254 122.223 121.223 -0.424 0.000 2.068 56 L HA 0.079 4.423 4.340 0.008 0.000 0.204 56 L C 0.798 177.596 176.870 -0.120 0.000 1.076 56 L CA 1.066 55.769 54.840 -0.227 0.000 0.753 56 L CB -0.073 41.972 42.059 -0.025 0.000 0.910 56 L HN 0.687 8.917 8.230 -0.000 0.000 0.439 57 E N -1.493 118.660 120.200 -0.079 0.000 2.356 57 E HA 0.486 4.841 4.350 0.008 0.000 0.275 57 E C -0.271 176.312 176.600 -0.028 0.000 0.904 57 E CA -0.214 56.168 56.400 -0.031 0.000 0.757 57 E CB 2.204 31.917 29.700 0.023 0.000 1.232 57 E HN 0.125 8.485 8.360 -0.000 0.000 0.442 58 G N 2.047 110.832 108.800 -0.025 0.000 2.645 58 G HA2 -0.261 3.703 3.960 0.008 0.000 0.246 58 G HA3 -0.261 3.703 3.960 0.008 0.000 0.246 58 G C -0.600 174.277 174.900 -0.039 0.000 1.322 58 G CA 0.331 45.418 45.100 -0.023 0.000 0.898 58 G HN 0.742 9.032 8.290 -0.000 0.000 0.573 59 E N -2.104 118.078 120.200 -0.031 0.000 2.383 59 E HA 0.707 5.062 4.350 0.008 0.000 0.275 59 E C -0.446 176.133 176.600 -0.036 0.000 0.918 59 E CA -0.702 55.674 56.400 -0.040 0.000 0.764 59 E CB 2.421 32.100 29.700 -0.035 0.000 1.252 59 E HN 1.778 10.138 8.360 -0.000 0.000 0.449 60 V N -1.415 118.469 119.914 -0.051 0.000 3.078 60 V HA 0.624 4.748 4.120 0.008 0.000 0.311 60 V C -0.663 175.391 176.094 -0.067 0.000 1.138 60 V CA -1.050 61.216 62.300 -0.057 0.000 1.007 60 V CB 1.723 33.499 31.823 -0.078 0.000 1.045 60 V HN 0.568 8.758 8.190 -0.000 0.000 0.432 61 V N 2.870 122.747 119.914 -0.062 0.000 2.385 61 V HA 0.414 4.538 4.120 0.008 0.000 0.269 61 V C 0.247 176.288 176.094 -0.088 0.000 1.043 61 V CA -0.175 62.092 62.300 -0.056 0.000 0.906 61 V CB 1.230 33.030 31.823 -0.038 0.000 0.995 61 V HN 0.851 9.041 8.190 -0.000 0.000 0.467 62 V N 7.445 127.303 119.914 -0.093 0.000 2.427 62 V HA 0.565 4.689 4.120 0.008 0.000 0.286 62 V C 0.129 176.196 176.094 -0.044 0.000 1.034 62 V CA -0.600 61.620 62.300 -0.133 0.000 0.893 62 V CB 1.494 33.227 31.823 -0.150 0.000 0.982 62 V HN 0.935 9.125 8.190 -0.000 0.000 0.452 63 R N 5.091 125.579 120.500 -0.019 0.000 2.387 63 R HA 0.731 5.075 4.340 0.008 0.000 0.314 63 R C -2.055 174.304 176.300 0.099 0.000 0.958 63 R CA -0.457 55.660 56.100 0.029 0.000 0.846 63 R CB 1.857 32.168 30.300 0.018 0.000 1.147 63 R HN 0.587 8.857 8.270 -0.000 0.000 0.447 64 V N 5.104 125.068 119.914 0.084 0.000 2.488 64 V HA 0.433 4.558 4.120 0.008 0.000 0.293 64 V C 0.769 176.892 176.094 0.049 0.000 1.027 64 V CA 0.198 62.557 62.300 0.098 0.000 0.862 64 V CB 1.066 32.933 31.823 0.073 0.000 1.008 64 V HN 1.170 9.360 8.190 -0.000 0.000 0.428 65 G N 4.972 113.801 108.800 0.047 0.000 2.583 65 G HA2 -0.276 3.688 3.960 0.008 0.000 0.292 65 G HA3 -0.276 3.688 3.960 0.008 0.000 0.292 65 G C 0.527 175.436 174.900 0.015 0.000 1.203 65 G CA 0.765 45.877 45.100 0.020 0.000 0.987 65 G HN 0.714 9.004 8.290 -0.000 0.000 0.554 66 E N 1.865 122.071 120.200 0.009 0.000 2.489 66 E HA 0.214 4.569 4.350 0.008 0.000 0.193 66 E C 0.592 177.197 176.600 0.009 0.000 1.057 66 E CA 0.519 56.923 56.400 0.007 0.000 0.866 66 E CB 0.150 29.853 29.700 0.005 0.000 0.916 66 E HN 0.581 8.941 8.360 -0.000 0.000 0.500 67 E N 0.594 120.803 120.200 0.015 0.000 2.277 67 E HA 0.365 4.720 4.350 0.008 0.000 0.266 67 E C -0.604 176.007 176.600 0.017 0.000 0.901 67 E CA -0.541 55.868 56.400 0.016 0.000 0.782 67 E CB 2.058 31.770 29.700 0.020 0.000 1.228 67 E HN -0.028 8.332 8.360 -0.000 0.000 0.424 68 E N 0.362 120.569 120.200 0.011 0.000 2.293 68 E HA 0.687 5.042 4.350 0.008 0.000 0.270 68 E C -1.463 175.140 176.600 0.005 0.000 0.879 68 E CA -0.858 55.545 56.400 0.005 0.000 0.756 68 E CB 2.249 31.948 29.700 -0.003 0.000 1.208 68 E HN 0.486 8.846 8.360 -0.000 0.000 0.428 69 A N 1.972 124.793 122.820 0.001 0.000 2.587 69 A HA 0.547 4.871 4.320 0.008 0.000 0.293 69 A C -1.740 175.839 177.584 -0.009 0.000 1.087 69 A CA -0.731 51.307 52.037 0.003 0.000 0.692 69 A CB 1.234 20.244 19.000 0.017 0.000 1.291 69 A HN 0.456 8.606 8.150 -0.000 0.000 0.407 70 L N 1.112 122.331 121.223 -0.008 0.000 2.278 70 L HA 0.547 4.892 4.340 0.008 0.000 0.287 70 L C -0.672 176.188 176.870 -0.017 0.000 1.072 70 L CA -0.310 54.519 54.840 -0.017 0.000 0.819 70 L CB 0.662 42.713 42.059 -0.013 0.000 1.176 70 L HN 0.596 8.826 8.230 -0.000 0.000 0.435 71 L N 6.282 127.486 121.223 -0.032 0.000 2.328 71 L HA 0.614 4.959 4.340 0.008 0.000 0.280 71 L C 0.275 177.115 176.870 -0.050 0.000 1.111 71 L CA 0.166 54.986 54.840 -0.034 0.000 0.909 71 L CB 0.205 42.233 42.059 -0.052 0.000 1.277 71 L HN 0.802 9.032 8.230 -0.000 0.000 0.433 72 A N 6.041 128.838 122.820 -0.039 0.000 2.257 72 A HA 0.739 5.064 4.320 0.008 0.000 0.289 72 A C -2.440 175.095 177.584 -0.081 0.000 1.095 72 A CA -1.572 50.437 52.037 -0.047 0.000 0.836 72 A CB -0.199 18.786 19.000 -0.026 0.000 1.111 72 A HN 0.588 8.738 8.150 -0.000 0.000 0.497 73 P HA 0.206 4.626 4.420 -0.000 0.000 0.264 73 P C 0.934 178.170 177.300 -0.105 0.000 1.183 73 P CA 2.220 65.241 63.100 -0.131 0.000 0.763 73 P CB 0.478 32.134 31.700 -0.074 0.000 0.807 74 G N 1.778 110.460 108.800 -0.196 0.000 2.199 74 G HA2 -0.264 3.700 3.960 0.008 0.000 0.254 74 G HA3 -0.264 3.700 3.960 0.008 0.000 0.254 74 G C 0.098 175.100 174.900 0.171 0.000 0.982 74 G CA -0.178 44.959 45.100 0.062 0.000 0.632 74 G HN 0.456 8.746 8.290 -0.000 0.000 0.529 75 M N 0.785 120.392 119.600 0.011 0.000 2.423 75 M HA 0.676 5.160 4.480 0.008 0.000 0.335 75 M C 0.229 176.629 176.300 0.167 0.000 1.177 75 M CA -0.084 55.273 55.300 0.096 0.000 1.038 75 M CB 2.071 34.693 32.600 0.037 0.000 1.641 75 M HN 0.491 8.781 8.290 -0.000 0.000 0.455 76 A N 1.836 124.793 122.820 0.228 0.000 2.374 76 A HA 0.952 5.277 4.320 0.008 0.000 0.317 76 A C -1.214 176.482 177.584 0.187 0.000 1.094 76 A CA -0.674 51.515 52.037 0.254 0.000 0.765 76 A CB 1.386 20.531 19.000 0.241 0.000 1.268 76 A HN 0.877 9.027 8.150 -0.000 0.000 0.438 77 A N 1.045 123.999 122.820 0.223 0.000 2.371 77 A HA 0.703 5.028 4.320 0.008 0.000 0.311 77 A C -1.300 176.466 177.584 0.304 0.000 1.068 77 A CA -0.398 51.781 52.037 0.237 0.000 0.744 77 A CB 0.813 19.945 19.000 0.220 0.000 1.239 77 A HN 1.401 9.551 8.150 -0.000 0.000 0.435 78 F N 2.884 122.878 119.950 0.074 0.000 2.404 78 F HA 0.654 5.184 4.527 0.004 0.000 0.354 78 F C 0.178 175.989 175.800 0.019 0.000 1.122 78 F CA -1.445 56.568 58.000 0.021 0.000 1.080 78 F CB 1.403 40.409 39.000 0.010 0.000 1.131 78 F HN 0.658 8.958 8.300 -0.000 0.000 0.471 79 A N 9.200 131.834 122.820 -0.311 0.000 2.511 79 A HA 0.549 4.874 4.320 0.008 0.000 0.340 79 A C -2.727 174.446 177.584 -0.684 0.000 1.396 79 A CA -1.635 50.138 52.037 -0.439 0.000 0.887 79 A CB -0.327 18.459 19.000 -0.358 0.000 1.145 79 A HN 0.526 8.676 8.150 -0.000 0.000 0.497 80 P HA 0.234 4.654 4.420 -0.000 0.000 0.272 80 P C 0.324 177.479 177.300 -0.242 0.000 1.230 80 P CA 0.059 62.761 63.100 -0.663 0.000 0.788 80 P CB 0.805 32.151 31.700 -0.590 0.000 0.949 81 A N 1.418 124.181 122.820 -0.094 0.000 2.587 81 A HA 0.323 4.647 4.320 0.008 0.000 0.235 81 A C 1.580 179.168 177.584 0.006 0.000 1.044 81 A CA 1.103 53.143 52.037 0.006 0.000 0.754 81 A CB -1.651 17.370 19.000 0.035 0.000 0.968 81 A HN 0.918 9.068 8.150 -0.000 0.000 0.509 82 G N 0.992 109.821 108.800 0.050 0.000 2.299 82 G HA2 0.123 4.088 3.960 0.008 0.000 0.237 82 G HA3 0.123 4.088 3.960 0.008 0.000 0.237 82 G C 0.680 175.597 174.900 0.028 0.000 1.027 82 G CA 0.511 45.628 45.100 0.029 0.000 0.619 82 G HN 2.343 10.633 8.290 -0.000 0.000 0.513 83 A N 2.746 125.584 122.820 0.030 0.000 2.409 83 A HA 0.640 4.965 4.320 0.008 0.000 0.267 83 A C -1.336 176.340 177.584 0.154 0.000 1.127 83 A CA -0.543 51.521 52.037 0.045 0.000 0.795 83 A CB 0.317 19.307 19.000 -0.017 0.000 1.061 83 A HN 0.326 8.476 8.150 -0.000 0.000 0.502 84 P HA 0.195 4.615 4.420 -0.000 0.000 0.271 84 P C -0.895 176.466 177.300 0.103 0.000 1.216 84 P CA 0.626 63.734 63.100 0.013 0.000 0.776 84 P CB 0.593 32.273 31.700 -0.032 0.000 0.881 85 H N 0.158 119.259 119.070 0.051 0.000 3.037 85 H HA 0.800 5.360 4.556 0.007 0.000 0.355 85 H C -0.867 174.555 175.328 0.156 0.000 1.263 85 H CA -1.030 55.091 56.048 0.122 0.000 1.129 85 H CB 1.624 31.512 29.762 0.210 0.000 1.861 85 H HN 0.679 8.959 8.280 -0.000 0.000 0.546 86 G N -0.193 108.715 108.800 0.180 0.000 2.506 86 G HA2 0.502 4.467 3.960 0.008 0.000 0.292 86 G HA3 0.502 4.467 3.960 0.008 0.000 0.292 86 G C -1.418 173.445 174.900 -0.062 0.000 1.425 86 G CA -0.240 44.914 45.100 0.090 0.000 0.788 86 G HN 1.000 9.290 8.290 -0.000 0.000 0.490 87 V N -2.366 117.492 119.914 -0.093 0.000 2.888 87 V HA 0.909 5.034 4.120 0.008 0.000 0.309 87 V C -0.768 175.284 176.094 -0.069 0.000 1.114 87 V CA -1.311 60.877 62.300 -0.186 0.000 0.940 87 V CB 1.837 33.452 31.823 -0.347 0.000 1.021 87 V HN 0.910 9.100 8.190 -0.000 0.000 0.426 88 R N 2.333 122.795 120.500 -0.063 0.000 2.575 88 R HA 0.489 4.833 4.340 0.008 0.000 0.293 88 R C -0.953 175.330 176.300 -0.027 0.000 0.983 88 R CA -0.702 55.379 56.100 -0.032 0.000 0.887 88 R CB 1.903 32.187 30.300 -0.028 0.000 1.184 88 R HN 0.819 9.089 8.270 -0.000 0.000 0.445 89 N N 2.450 121.144 118.700 -0.010 0.000 2.521 89 N HA 0.020 4.765 4.740 0.008 0.000 0.236 89 N C -0.272 175.232 175.510 -0.010 0.000 1.067 89 N CA 0.048 53.095 53.050 -0.005 0.000 0.939 89 N CB 0.790 39.286 38.487 0.015 0.000 1.201 89 N HN 0.620 9.000 8.380 -0.000 0.000 0.511 90 E N 0.381 120.572 120.200 -0.016 0.000 2.463 90 E HA 0.022 4.377 4.350 0.008 0.000 0.193 90 E C 0.308 176.899 176.600 -0.016 0.000 1.041 90 E CA -0.150 56.240 56.400 -0.015 0.000 0.879 90 E CB 0.290 29.980 29.700 -0.017 0.000 0.997 90 E HN 0.628 8.988 8.360 -0.000 0.000 0.478 91 S N -0.111 115.579 115.700 -0.016 0.000 2.686 91 S HA 0.470 4.944 4.470 0.008 0.000 0.270 91 S C 0.940 175.527 174.600 -0.021 0.000 1.194 91 S CA -0.334 57.854 58.200 -0.019 0.000 0.990 91 S CB 1.686 64.874 63.200 -0.020 0.000 1.029 91 S HN 0.067 8.377 8.310 -0.000 0.000 0.560 92 A N 0.301 123.106 122.820 -0.024 0.000 2.345 92 A HA 0.518 4.843 4.320 0.008 0.000 0.225 92 A C 0.616 178.176 177.584 -0.040 0.000 1.243 92 A CA -0.366 51.654 52.037 -0.029 0.000 0.875 92 A CB -0.514 18.470 19.000 -0.026 0.000 0.929 92 A HN 0.614 8.764 8.150 -0.000 0.000 0.502 93 S N 0.332 116.008 115.700 -0.040 0.000 2.600 93 S HA 0.619 5.094 4.470 0.008 0.000 0.300 93 S C -2.926 171.638 174.600 -0.059 0.000 1.087 93 S CA -1.184 56.982 58.200 -0.056 0.000 0.965 93 S CB 1.659 64.833 63.200 -0.044 0.000 1.089 93 S HN 0.054 8.364 8.310 -0.000 0.000 0.496 94 P HA 0.440 4.860 4.420 -0.000 0.000 0.272 94 P C -1.470 175.846 177.300 0.026 0.000 1.240 94 P CA -0.257 62.788 63.100 -0.091 0.000 0.791 94 P CB 0.462 31.953 31.700 -0.349 0.000 0.978 95 A N 1.573 124.470 122.820 0.128 0.000 2.435 95 A HA 0.730 5.055 4.320 0.008 0.000 0.304 95 A C -1.766 175.920 177.584 0.170 0.000 1.064 95 A CA -0.517 51.581 52.037 0.103 0.000 0.727 95 A CB 0.948 19.982 19.000 0.055 0.000 1.284 95 A HN 0.490 8.640 8.150 -0.000 0.000 0.415 96 L N 2.303 123.586 121.223 0.101 0.000 2.406 96 L HA 0.722 5.067 4.340 0.008 0.000 0.272 96 L C -1.444 175.438 176.870 0.020 0.000 0.980 96 L CA -0.179 54.710 54.840 0.082 0.000 0.831 96 L CB 1.311 43.421 42.059 0.085 0.000 1.253 96 L HN 0.648 8.878 8.230 -0.000 0.000 0.406 97 L N 4.792 126.037 121.223 0.038 0.000 2.342 97 L HA 0.573 4.918 4.340 0.008 0.000 0.271 97 L C -0.960 175.886 176.870 -0.041 0.000 1.008 97 L CA -1.040 53.795 54.840 -0.007 0.000 0.818 97 L CB 1.971 44.049 42.059 0.032 0.000 1.296 97 L HN 0.465 8.695 8.230 -0.000 0.000 0.427 98 L N 3.572 124.779 121.223 -0.027 0.000 2.257 98 L HA 0.542 4.887 4.340 0.008 0.000 0.290 98 L C -0.712 176.033 176.870 -0.208 0.000 1.044 98 L CA -0.128 54.649 54.840 -0.105 0.000 0.810 98 L CB 1.344 43.424 42.059 0.035 0.000 1.193 98 L HN 0.288 8.518 8.230 -0.000 0.000 0.425 99 V N 6.123 125.805 119.914 -0.388 0.000 2.444 99 V HA 0.519 4.644 4.120 0.008 0.000 0.294 99 V C -0.306 175.538 176.094 -0.418 0.000 1.022 99 V CA -0.711 61.300 62.300 -0.481 0.000 0.850 99 V CB 1.737 33.020 31.823 -0.900 0.000 0.992 99 V HN 0.501 8.691 8.190 -0.000 0.000 0.426 100 V N 3.883 123.592 119.914 -0.340 0.000 2.459 100 V HA 0.600 4.725 4.120 0.008 0.000 0.295 100 V C 0.151 176.148 176.094 -0.162 0.000 1.029 100 V CA -0.180 61.994 62.300 -0.209 0.000 0.874 100 V CB 2.061 33.804 31.823 -0.134 0.000 0.985 100 V HN 0.946 9.136 8.190 -0.000 0.000 0.438 101 T N 4.020 118.515 114.554 -0.099 0.000 2.841 101 T HA 0.780 5.135 4.350 0.008 0.000 0.285 101 T C -0.399 174.263 174.700 -0.063 0.000 0.991 101 T CA -0.384 61.651 62.100 -0.109 0.000 0.966 101 T CB 1.612 70.389 68.868 -0.152 0.000 0.962 101 T HN 0.964 9.204 8.240 -0.000 0.000 0.438 102 A N 5.169 127.960 122.820 -0.048 0.000 2.427 102 A HA 0.882 5.206 4.320 0.008 0.000 0.298 102 A C -2.868 174.705 177.584 -0.018 0.000 1.036 102 A CA -1.728 50.296 52.037 -0.021 0.000 0.701 102 A CB 1.515 20.518 19.000 0.004 0.000 1.250 102 A HN 0.512 8.662 8.150 -0.000 0.000 0.412 103 P HA 0.293 4.713 4.420 -0.000 0.000 0.289 103 P C -0.621 176.649 177.300 -0.049 0.000 1.299 103 P CA -0.539 62.548 63.100 -0.021 0.000 0.766 103 P CB 0.586 32.281 31.700 -0.009 0.000 1.226 104 R N 0.701 121.181 120.500 -0.033 0.000 2.522 104 R HA 0.191 4.535 4.340 0.008 0.000 0.284 104 R C -1.354 174.911 176.300 -0.059 0.000 1.032 104 R CA -0.918 55.157 56.100 -0.043 0.000 1.049 104 R CB -0.714 29.581 30.300 -0.009 0.000 0.956 104 R HN 0.497 8.767 8.270 -0.000 0.000 0.422 105 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 105 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 105 P CB 0.000 31.580 31.700 -0.201 0.000 0.726