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 2d88_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVAR SSKLLGWCQR QTDGYAGVNV TDLTMSWKSG LALCAIIHRY DATA SEQUENCE RPDLIDFDSL DEQNVEKNNQ LAFDIAEKEL GISPIMTGKE MASVGEPDKL DATA SEQUENCE SMVMYLTQFY EMFKDSGPSS G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 S N 1.569 117.276 115.700 0.012 0.000 2.601 2 S HA 0.068 4.545 4.470 0.012 0.000 0.271 2 S C 0.719 175.326 174.600 0.011 0.000 1.305 2 S CA -0.738 57.469 58.200 0.011 0.000 1.022 2 S CB 1.455 64.661 63.200 0.009 0.000 0.940 2 S HN 0.204 8.521 8.310 0.011 0.000 0.525 3 S N 5.753 121.460 115.700 0.012 0.000 2.810 3 S HA -0.202 4.275 4.470 0.013 0.000 0.329 3 S C 0.808 175.414 174.600 0.011 0.000 1.231 3 S CA 2.032 60.239 58.200 0.012 0.000 1.042 3 S CB 0.122 63.329 63.200 0.011 0.000 0.756 3 S HN 0.372 8.689 8.310 0.012 0.000 0.504 4 G N 3.963 112.769 108.800 0.011 0.000 2.612 4 G HA2 -0.170 3.796 3.960 0.009 0.000 0.200 4 G HA3 -0.170 3.795 3.960 0.009 0.000 0.200 4 G C -0.277 174.629 174.900 0.010 0.000 1.053 4 G CA -0.489 44.617 45.100 0.010 0.000 0.707 4 G HN 0.301 8.599 8.290 0.012 0.000 0.497 5 S N 3.004 118.711 115.700 0.011 0.000 2.593 5 S HA -0.086 4.389 4.470 0.010 0.000 0.300 5 S C 0.323 174.929 174.600 0.011 0.000 1.267 5 S CA 1.286 59.492 58.200 0.011 0.000 1.065 5 S CB 0.609 63.816 63.200 0.012 0.000 0.807 5 S HN -0.418 7.841 8.310 0.011 0.057 0.499 6 S N 6.168 121.874 115.700 0.009 0.000 2.634 6 S HA 0.045 4.520 4.470 0.009 0.000 0.261 6 S C 0.529 175.134 174.600 0.009 0.000 1.271 6 S CA -0.350 57.855 58.200 0.009 0.000 0.985 6 S CB 0.836 64.040 63.200 0.008 0.000 0.968 6 S HN -0.047 8.269 8.310 0.009 0.000 0.568 7 G N 0.553 109.358 108.800 0.009 0.000 2.115 7 G HA2 -0.061 3.905 3.960 0.009 0.000 0.244 7 G HA3 -0.061 3.903 3.960 0.007 0.000 0.244 7 G C -0.937 173.968 174.900 0.009 0.000 1.105 7 G CA 0.019 45.124 45.100 0.008 0.000 0.893 7 G HN -0.110 8.185 8.290 0.008 0.000 0.443 8 V N 2.351 122.271 119.914 0.010 0.000 2.851 8 V HA 0.144 4.270 4.120 0.010 0.000 0.307 8 V C -0.903 175.198 176.094 0.012 0.000 1.129 8 V CA -1.941 60.365 62.300 0.011 0.000 0.932 8 V CB 2.859 34.690 31.823 0.013 0.000 1.024 8 V HN -0.141 8.056 8.190 0.011 0.000 0.426 9 A N 7.485 130.312 122.820 0.012 0.000 1.903 9 A HA -0.208 4.118 4.320 0.009 0.000 0.219 9 A C 0.103 177.699 177.584 0.019 0.000 1.191 9 A CA 2.007 54.052 52.037 0.013 0.000 0.638 9 A CB -0.260 18.748 19.000 0.012 0.000 0.823 9 A HN 0.152 8.308 8.150 0.010 0.000 0.451 10 R N -1.116 119.397 120.500 0.022 0.000 2.538 10 R HA -0.245 4.114 4.340 0.032 0.000 0.273 10 R C -0.126 176.192 176.300 0.031 0.000 0.967 10 R CA 1.211 57.328 56.100 0.028 0.000 1.101 10 R CB -0.093 30.221 30.300 0.025 0.000 0.908 10 R HN -0.366 7.915 8.270 0.019 0.001 0.411 11 S N 0.766 116.491 115.700 0.041 0.000 3.797 11 S HA -0.245 4.260 4.470 0.058 0.000 0.374 11 S C -1.290 173.336 174.600 0.044 0.000 0.970 11 S CA 0.658 58.886 58.200 0.047 0.000 1.177 11 S CB -0.305 62.920 63.200 0.041 0.000 0.891 11 S HN 0.241 8.578 8.310 0.045 0.000 0.491 12 S N 1.088 116.814 115.700 0.043 0.000 2.558 12 S HA -0.170 4.309 4.470 0.014 0.000 0.287 12 S C 0.975 175.589 174.600 0.024 0.000 1.321 12 S CA 0.908 59.122 58.200 0.025 0.000 1.048 12 S CB 1.044 64.255 63.200 0.018 0.000 0.844 12 S HN -0.267 8.073 8.310 0.050 0.000 0.512 13 K N 3.040 123.435 120.400 -0.009 0.000 2.034 13 K HA -0.337 3.993 4.320 0.017 0.000 0.214 13 K C 2.255 178.832 176.600 -0.039 0.000 1.051 13 K CA 3.474 59.745 56.287 -0.025 0.000 0.931 13 K CB -0.411 32.041 32.500 -0.079 0.000 0.715 13 K HN 0.444 8.682 8.250 -0.020 0.000 0.446 14 L N -1.354 119.804 121.223 -0.107 0.000 1.989 14 L HA -0.250 3.919 4.340 -0.285 0.000 0.211 14 L C 1.098 178.055 176.870 0.145 0.000 1.071 14 L CA 2.892 57.671 54.840 -0.102 0.000 0.749 14 L CB -0.769 41.212 42.059 -0.130 0.000 0.890 14 L HN -0.355 7.806 8.230 -0.115 0.000 0.431 15 L N -1.963 119.344 121.223 0.140 0.000 1.963 15 L HA -0.481 4.036 4.340 0.295 0.000 0.220 15 L C 1.877 178.881 176.870 0.225 0.000 1.076 15 L CA 3.199 58.166 54.840 0.212 0.000 0.772 15 L CB -0.717 41.435 42.059 0.154 0.000 0.892 15 L HN -0.410 7.866 8.230 0.077 0.000 0.435 16 G N -2.351 106.552 108.800 0.171 0.000 2.649 16 G HA2 -0.563 3.469 3.960 0.120 0.000 0.220 16 G HA3 -0.563 3.488 3.960 0.152 0.000 0.220 16 G C 0.635 175.671 174.900 0.226 0.000 1.189 16 G CA 2.268 47.466 45.100 0.164 0.000 0.777 16 G HN -0.295 8.074 8.290 0.133 0.000 0.602 17 W N 1.674 123.049 121.300 0.124 0.000 2.290 17 W HA -0.405 4.367 4.660 0.187 0.000 0.323 17 W C 1.695 178.331 176.519 0.195 0.000 1.260 17 W CA 4.277 61.739 57.345 0.194 0.000 1.266 17 W CB -0.132 29.509 29.460 0.301 0.000 1.149 17 W HN -0.615 7.811 8.180 0.411 0.000 0.482 18 C N -2.023 117.503 119.300 0.376 0.000 2.413 18 C HA -0.529 3.909 4.460 -0.036 0.000 0.277 18 C C 2.489 177.469 174.990 -0.017 0.000 1.265 18 C CA 4.486 63.609 59.018 0.176 0.000 1.752 18 C CB -0.665 27.364 27.740 0.483 0.000 1.998 18 C HN -0.527 8.055 8.230 0.588 0.000 0.489 19 Q N -1.314 118.512 119.800 0.043 0.000 2.226 19 Q HA -0.282 4.037 4.340 -0.035 0.000 0.204 19 Q C 1.461 177.425 176.000 -0.060 0.000 0.975 19 Q CA 2.800 58.598 55.803 -0.009 0.000 0.866 19 Q CB -0.229 28.529 28.738 0.033 0.000 0.915 19 Q HN 0.016 8.255 8.270 0.129 0.109 0.440 20 R N -3.317 117.129 120.500 -0.090 0.000 2.090 20 R HA -0.072 4.220 4.340 -0.080 0.000 0.219 20 R C 1.891 178.068 176.300 -0.204 0.000 1.100 20 R CA 1.692 57.719 56.100 -0.121 0.000 0.991 20 R CB 0.394 30.639 30.300 -0.091 0.000 0.893 20 R HN -0.482 7.601 8.270 -0.073 0.143 0.443 21 Q N -2.031 117.551 119.800 -0.363 0.000 2.020 21 Q HA -0.170 3.972 4.340 -0.330 0.000 0.198 21 Q C 1.584 177.453 176.000 -0.217 0.000 0.974 21 Q CA 2.061 57.624 55.803 -0.398 0.000 0.829 21 Q CB -0.040 28.228 28.738 -0.783 0.000 0.894 21 Q HN 0.223 8.122 8.270 -0.440 0.107 0.433 22 T N -5.429 108.989 114.554 -0.227 0.000 2.929 22 T HA -0.348 3.833 4.350 -0.282 0.000 0.271 22 T C 0.600 175.265 174.700 -0.059 0.000 1.085 22 T CA 2.290 64.261 62.100 -0.216 0.000 1.125 22 T CB -0.066 68.614 68.868 -0.314 0.000 0.874 22 T HN -0.200 7.772 8.240 -0.258 0.114 0.494 23 D N 1.913 122.266 120.400 -0.078 0.000 2.531 23 D HA -0.335 4.273 4.640 -0.054 0.000 0.239 23 D C 0.209 176.490 176.300 -0.032 0.000 1.144 23 D CA 2.546 56.513 54.000 -0.055 0.000 0.869 23 D CB 0.331 41.089 40.800 -0.070 0.000 1.160 23 D HN -0.456 7.690 8.370 -0.119 0.152 0.484 24 G N 1.534 110.307 108.800 -0.044 0.000 2.436 24 G HA2 -0.368 3.528 3.960 -0.107 0.000 0.204 24 G HA3 -0.368 3.508 3.960 -0.140 0.000 0.204 24 G C -0.161 174.645 174.900 -0.156 0.000 1.026 24 G CA -0.393 44.643 45.100 -0.107 0.000 0.658 24 G HN 0.054 8.319 8.290 -0.042 0.000 0.499 25 Y N 2.630 122.778 120.300 -0.253 0.000 2.142 25 Y HA -0.238 4.078 4.550 -0.390 0.000 0.367 25 Y C 0.027 175.795 175.900 -0.219 0.000 1.278 25 Y CA 0.604 58.499 58.100 -0.340 0.000 1.724 25 Y CB 0.708 38.875 38.460 -0.488 0.000 1.476 25 Y HN -0.545 7.786 8.280 0.193 0.065 0.685 26 A N -0.484 122.334 122.820 -0.003 0.000 2.330 26 A HA 0.200 4.517 4.320 -0.005 0.000 0.313 26 A C -0.406 177.222 177.584 0.073 0.000 1.124 26 A CA -0.353 51.698 52.037 0.023 0.000 0.774 26 A CB 0.530 19.545 19.000 0.025 0.000 1.198 26 A HN 0.088 8.230 8.150 -0.013 0.000 0.465 27 G N 3.620 112.437 108.800 0.028 0.000 2.363 27 G HA2 -0.381 3.582 3.960 0.006 0.000 0.238 27 G HA3 -0.381 3.608 3.960 0.049 0.000 0.238 27 G C -0.150 174.743 174.900 -0.013 0.000 1.062 27 G CA 0.508 45.621 45.100 0.022 0.000 0.629 27 G HN 0.539 8.833 8.290 0.006 0.000 0.514 28 V N 1.039 120.937 119.914 -0.026 0.000 2.215 28 V HA -0.425 3.611 4.120 -0.140 0.000 0.249 28 V C 0.321 176.334 176.094 -0.136 0.000 1.054 28 V CA 2.142 64.367 62.300 -0.125 0.000 1.012 28 V CB -0.044 31.650 31.823 -0.215 0.000 0.639 28 V HN -0.235 7.848 8.190 0.014 0.115 0.448 29 N N -3.169 115.467 118.700 -0.107 0.000 2.702 29 N HA -0.344 4.349 4.740 -0.078 0.000 0.261 29 N C -0.603 174.842 175.510 -0.107 0.000 0.965 29 N CA 0.191 53.189 53.050 -0.087 0.000 0.795 29 N CB -0.712 37.743 38.487 -0.054 0.000 0.909 29 N HN 0.059 8.385 8.380 -0.090 0.000 0.546 30 V N -1.330 118.485 119.914 -0.165 0.000 2.699 30 V HA -0.325 3.644 4.120 -0.251 0.000 0.296 30 V C 1.097 177.153 176.094 -0.063 0.000 1.030 30 V CA 1.801 63.993 62.300 -0.180 0.000 1.219 30 V CB -0.400 31.299 31.823 -0.206 0.000 0.848 30 V HN 0.133 8.209 8.190 -0.196 -0.003 0.468 31 T N 3.902 118.435 114.554 -0.035 0.000 2.978 31 T HA 0.068 4.425 4.350 0.013 0.000 0.248 31 T C -0.580 174.155 174.700 0.058 0.000 1.018 31 T CA -0.109 61.998 62.100 0.011 0.000 1.026 31 T CB 2.244 71.114 68.868 0.003 0.000 1.032 31 T HN -0.237 7.965 8.240 -0.062 0.000 0.485 32 D N -0.919 119.537 120.400 0.093 0.000 2.596 32 D HA 0.253 4.981 4.640 0.146 0.000 0.262 32 D C -1.324 175.177 176.300 0.334 0.000 1.210 32 D CA -0.847 53.250 54.000 0.162 0.000 0.873 32 D CB 3.705 44.579 40.800 0.123 0.000 1.408 32 D HN -0.502 7.903 8.370 0.058 0.000 0.441 33 L N -1.465 119.950 121.223 0.321 0.000 3.034 33 L HA 0.342 5.148 4.340 0.776 0.000 0.245 33 L C -0.089 176.908 176.870 0.212 0.000 1.295 33 L CA -0.033 55.020 54.840 0.356 0.000 1.068 33 L CB -0.510 41.625 42.059 0.128 0.000 1.426 33 L HN 0.405 8.758 8.230 0.206 0.000 0.531 34 T N -4.765 109.968 114.554 0.297 0.000 3.425 34 T HA -0.017 4.411 4.350 0.130 0.000 0.225 34 T C 0.908 175.739 174.700 0.218 0.000 0.992 34 T CA 0.417 62.628 62.100 0.186 0.000 1.174 34 T CB 1.598 70.533 68.868 0.111 0.000 1.240 34 T HN -0.531 7.830 8.240 0.345 0.086 0.350 35 M N 2.291 121.991 119.600 0.168 0.000 2.134 35 M HA -0.184 4.365 4.480 0.116 0.000 0.262 35 M C 1.458 177.831 176.300 0.121 0.000 1.076 35 M CA 3.963 59.337 55.300 0.123 0.000 1.143 35 M CB -0.167 32.478 32.600 0.075 0.000 1.346 35 M HN 0.196 8.574 8.290 0.146 0.000 0.421 36 S N -0.297 115.460 115.700 0.095 0.000 2.413 36 S HA -0.372 4.060 4.470 -0.063 0.000 0.237 36 S C 1.062 175.579 174.600 -0.138 0.000 1.044 36 S CA 4.009 62.178 58.200 -0.052 0.000 1.024 36 S CB -0.657 62.468 63.200 -0.125 0.000 0.829 36 S HN 0.467 8.848 8.310 0.118 0.000 0.475 37 W N -3.033 118.274 121.300 0.013 0.000 2.588 37 W HA -0.062 4.593 4.660 -0.010 0.000 0.277 37 W C 1.943 178.463 176.519 0.001 0.000 1.221 37 W CA 1.429 58.777 57.345 0.006 0.000 1.355 37 W CB 0.025 29.504 29.460 0.031 0.000 1.083 37 W HN -0.316 8.075 8.180 0.416 0.039 0.581 38 K N -0.452 120.089 120.400 0.235 0.000 2.163 38 K HA -0.504 3.909 4.320 0.154 0.000 0.210 38 K C 1.704 178.358 176.600 0.089 0.000 1.048 38 K CA 3.809 60.182 56.287 0.143 0.000 0.928 38 K CB -0.858 31.705 32.500 0.106 0.000 0.716 38 K HN -0.623 7.687 8.250 0.262 0.097 0.459 39 S N -4.013 111.719 115.700 0.054 0.000 2.370 39 S HA -0.302 4.177 4.470 0.015 0.000 0.226 39 S C 0.701 175.302 174.600 0.001 0.000 1.033 39 S CA 3.029 61.237 58.200 0.013 0.000 1.011 39 S CB 0.569 63.759 63.200 -0.017 0.000 0.852 39 S HN -0.724 7.603 8.310 0.055 0.016 0.457 40 G N -1.615 107.188 108.800 0.006 0.000 2.424 40 G HA2 -0.385 3.735 3.960 -0.003 0.000 0.207 40 G HA3 -0.385 3.554 3.960 -0.035 0.000 0.207 40 G C 0.548 175.422 174.900 -0.043 0.000 1.061 40 G CA 0.781 45.870 45.100 -0.019 0.000 0.657 40 G HN 0.117 8.319 8.290 0.023 0.102 0.508 41 L N 3.702 124.893 121.223 -0.052 0.000 2.010 41 L HA -0.426 4.048 4.340 -0.007 -0.138 0.219 41 L C 1.998 178.856 176.870 -0.020 0.000 1.077 41 L CA 3.109 57.961 54.840 0.020 0.000 0.773 41 L CB -0.588 41.516 42.059 0.075 0.000 0.892 41 L HN -0.189 7.935 8.230 -0.055 0.073 0.436 42 A N -2.028 120.656 122.820 -0.226 0.000 1.859 42 A HA -0.451 3.523 4.320 -0.576 0.000 0.218 42 A C 1.543 178.912 177.584 -0.358 0.000 1.209 42 A CA 3.166 54.886 52.037 -0.528 0.000 0.639 42 A CB -0.943 17.418 19.000 -1.065 0.000 0.835 42 A HN 0.063 8.090 8.150 -0.211 -0.003 0.450 43 L N -3.208 117.973 121.223 -0.070 0.000 2.021 43 L HA -0.319 4.163 4.340 0.237 0.000 0.215 43 L C 1.765 178.598 176.870 -0.061 0.000 1.074 43 L CA 2.607 57.489 54.840 0.070 0.000 0.760 43 L CB -0.450 41.658 42.059 0.081 0.000 0.889 43 L HN -0.261 7.970 8.230 0.002 0.000 0.433 44 C N -1.685 117.604 119.300 -0.019 0.000 2.425 44 C HA -0.457 4.051 4.460 0.080 0.000 0.277 44 C C 1.689 176.730 174.990 0.086 0.000 1.280 44 C CA 4.326 63.392 59.018 0.079 0.000 1.744 44 C CB -1.519 26.302 27.740 0.137 0.000 1.989 44 C HN -0.110 8.105 8.230 -0.022 0.003 0.491 45 A N -1.481 121.235 122.820 -0.173 0.000 2.121 45 A HA -0.154 3.799 4.320 -0.611 0.000 0.218 45 A C 1.081 178.458 177.584 -0.346 0.000 1.154 45 A CA 2.435 54.008 52.037 -0.773 0.000 0.679 45 A CB -0.946 16.915 19.000 -1.898 0.000 0.795 45 A HN 0.439 8.276 8.150 -0.178 0.207 0.458 46 I N -1.293 119.188 120.570 -0.148 0.000 2.235 46 I HA -0.371 3.797 4.170 -0.003 0.000 0.241 46 I C 1.721 177.894 176.117 0.092 0.000 1.085 46 I CA 2.236 63.538 61.300 0.003 0.000 1.378 46 I CB -0.580 37.440 38.000 0.032 0.000 1.076 46 I HN -0.545 7.385 8.210 -0.148 0.191 0.415 47 I N -0.699 119.947 120.570 0.127 0.000 2.179 47 I HA -0.633 3.693 4.170 0.260 0.000 0.242 47 I C 1.665 177.894 176.117 0.187 0.000 1.088 47 I CA 4.678 66.104 61.300 0.210 0.000 1.357 47 I CB -0.253 37.898 38.000 0.252 0.000 1.051 47 I HN -0.708 7.541 8.210 0.065 0.000 0.409 48 H N 0.141 119.293 119.070 0.137 0.000 2.321 48 H HA -0.269 4.556 4.556 0.137 -0.187 0.300 48 H C 1.214 176.617 175.328 0.124 0.000 1.087 48 H CA 3.253 59.395 56.048 0.156 0.000 1.319 48 H CB 0.332 30.237 29.762 0.239 0.000 1.379 48 H HN -0.231 8.237 8.280 0.312 0.000 0.501 49 R N -1.987 118.732 120.500 0.365 0.000 2.159 49 R HA -0.406 4.098 4.340 0.273 0.000 0.249 49 R C 0.955 177.235 176.300 -0.033 0.000 1.136 49 R CA 2.290 58.517 56.100 0.210 0.000 0.951 49 R CB -0.770 29.637 30.300 0.178 0.000 0.876 49 R HN -0.504 7.993 8.270 0.379 0.000 0.440 50 Y N -5.283 114.884 120.300 -0.222 0.000 2.230 50 Y HA -0.046 4.388 4.550 -0.193 0.000 0.294 50 Y C 0.846 176.643 175.900 -0.172 0.000 1.120 50 Y CA 2.240 60.185 58.100 -0.258 0.000 1.129 50 Y CB 1.149 39.293 38.460 -0.526 0.000 1.040 50 Y HN -0.830 7.607 8.280 0.257 -0.003 0.519 51 R N -1.921 118.601 120.500 0.037 0.000 2.335 51 R HA 0.561 4.886 4.340 -0.025 0.000 0.302 51 R C -1.669 174.582 176.300 -0.083 0.000 1.147 51 R CA -3.409 52.693 56.100 0.003 0.000 1.111 51 R CB -0.362 29.995 30.300 0.094 0.000 1.122 51 R HN -0.049 8.258 8.270 0.061 0.000 0.557 52 P HA 0.026 4.042 4.420 -0.796 -0.074 0.223 52 P C -0.036 177.203 177.300 -0.101 0.000 1.151 52 P CA 1.896 64.677 63.100 -0.532 0.000 0.787 52 P CB 0.635 31.877 31.700 -0.764 0.000 0.788 53 D N -2.002 118.371 120.400 -0.044 0.000 2.078 53 D HA -0.323 4.333 4.640 0.027 0.000 0.193 53 D C 1.809 178.147 176.300 0.062 0.000 0.990 53 D CA 2.613 56.626 54.000 0.021 0.000 0.827 53 D CB -1.045 39.767 40.800 0.020 0.000 0.975 53 D HN 0.171 8.465 8.370 -0.067 0.035 0.451 54 L N -1.942 119.326 121.223 0.075 0.000 1.991 54 L HA -0.272 4.124 4.340 0.094 0.000 0.221 54 L C 0.479 177.422 176.870 0.122 0.000 1.079 54 L CA 1.941 56.844 54.840 0.105 0.000 0.778 54 L CB 0.136 42.276 42.059 0.134 0.000 0.893 54 L HN -0.521 7.747 8.230 0.064 0.000 0.437 55 I N -3.187 117.474 120.570 0.152 0.000 2.509 55 I HA -0.034 4.224 4.170 0.146 0.000 0.293 55 I C -2.697 173.576 176.117 0.260 0.000 1.020 55 I CA -0.921 60.489 61.300 0.184 0.000 1.088 55 I CB 3.240 41.361 38.000 0.200 0.000 1.267 55 I HN -0.936 7.364 8.210 0.149 0.000 0.430 56 D N 8.052 128.581 120.400 0.216 0.000 2.454 56 D HA 0.165 5.050 4.640 0.408 0.000 0.225 56 D C -0.273 176.147 176.300 0.200 0.000 1.081 56 D CA -1.378 52.774 54.000 0.253 0.000 0.864 56 D CB 0.865 41.755 40.800 0.149 0.000 1.040 56 D HN 0.170 8.630 8.370 0.150 0.000 0.517 57 F N 7.220 127.212 119.950 0.069 0.000 2.128 57 F HA -0.258 4.273 4.527 0.006 0.000 0.295 57 F C -0.086 175.689 175.800 -0.043 0.000 1.100 57 F CA 2.908 60.888 58.000 -0.033 0.000 1.260 57 F CB 0.710 39.642 39.000 -0.113 0.000 1.009 57 F HN 0.310 8.860 8.300 0.417 0.000 0.476 58 D N -2.470 118.063 120.400 0.221 0.000 2.170 58 D HA -0.313 4.443 4.640 0.193 0.000 0.193 58 D C 0.970 177.282 176.300 0.020 0.000 1.004 58 D CA 2.624 56.701 54.000 0.128 0.000 0.860 58 D CB 0.073 40.928 40.800 0.092 0.000 0.931 58 D HN 0.045 8.531 8.370 0.194 0.000 0.448 59 S N -1.570 114.134 115.700 0.006 0.000 2.357 59 S HA -0.145 4.316 4.470 -0.014 0.000 0.221 59 S C 0.972 175.518 174.600 -0.091 0.000 1.031 59 S CA 1.113 59.298 58.200 -0.024 0.000 0.982 59 S CB 0.638 63.841 63.200 0.005 0.000 0.853 59 S HN -0.524 8.070 8.310 0.048 -0.255 0.458 60 L N 2.460 123.587 121.223 -0.160 0.000 2.554 60 L HA -0.236 4.011 4.340 -0.154 0.000 0.293 60 L C -0.995 175.704 176.870 -0.285 0.000 1.252 60 L CA 0.980 55.675 54.840 -0.243 0.000 0.862 60 L CB 0.430 42.268 42.059 -0.369 0.000 1.113 60 L HN -0.794 7.299 8.230 -0.131 0.058 0.510 61 D N 0.444 120.720 120.400 -0.206 0.000 2.278 61 D HA 0.170 4.710 4.640 -0.168 0.000 0.245 61 D C 0.673 176.875 176.300 -0.165 0.000 1.052 61 D CA -0.996 52.907 54.000 -0.162 0.000 0.834 61 D CB 1.365 42.110 40.800 -0.091 0.000 1.194 61 D HN 0.094 8.365 8.370 -0.165 0.000 0.481 62 E N 3.307 123.422 120.200 -0.142 0.000 2.396 62 E HA -0.375 3.898 4.350 -0.129 0.000 0.200 62 E C -0.291 176.270 176.600 -0.064 0.000 1.023 62 E CA 2.358 58.699 56.400 -0.099 0.000 0.857 62 E CB -1.129 28.543 29.700 -0.045 0.000 0.775 62 E HN 0.465 8.749 8.360 -0.126 0.000 0.525 63 Q N -2.695 117.070 119.800 -0.059 0.000 2.096 63 Q HA -0.104 4.219 4.340 -0.029 0.000 0.197 63 Q C 0.270 176.249 176.000 -0.036 0.000 0.964 63 Q CA 0.659 56.440 55.803 -0.038 0.000 0.838 63 Q CB 0.309 29.028 28.738 -0.032 0.000 0.906 63 Q HN -0.104 8.042 8.270 -0.069 0.082 0.444 64 N N 0.497 119.168 118.700 -0.049 0.000 2.416 64 N HA -0.075 4.651 4.740 -0.023 0.000 0.265 64 N C 0.085 175.573 175.510 -0.036 0.000 1.195 64 N CA 0.684 53.711 53.050 -0.038 0.000 0.943 64 N CB -0.099 38.361 38.487 -0.044 0.000 1.115 64 N HN -0.488 7.761 8.380 -0.065 0.091 0.481 65 V N 3.433 123.339 119.914 -0.013 0.000 2.672 65 V HA -0.042 4.267 4.120 -0.013 -0.196 0.242 65 V C 1.223 177.328 176.094 0.019 0.000 1.059 65 V CA 2.625 64.925 62.300 -0.001 0.000 1.081 65 V CB 1.070 32.900 31.823 0.011 0.000 0.752 65 V HN 0.172 8.358 8.190 -0.007 0.000 0.472 66 E N 0.752 120.969 120.200 0.028 0.000 2.107 66 E HA -0.339 4.056 4.350 0.075 0.000 0.191 66 E C 1.565 178.197 176.600 0.053 0.000 0.982 66 E CA 3.347 59.779 56.400 0.052 0.000 0.809 66 E CB -0.319 29.408 29.700 0.045 0.000 0.756 66 E HN 0.244 8.616 8.360 0.019 0.000 0.459 67 K N -1.052 119.363 120.400 0.025 0.000 1.973 67 K HA -0.279 4.063 4.320 0.037 0.000 0.210 67 K C 2.008 178.612 176.600 0.006 0.000 1.045 67 K CA 3.287 59.585 56.287 0.018 0.000 0.937 67 K CB -0.517 31.981 32.500 -0.004 0.000 0.721 67 K HN 0.126 8.383 8.250 0.012 0.000 0.438 68 N N -1.426 117.257 118.700 -0.028 0.000 2.096 68 N HA -0.413 4.289 4.740 -0.062 0.000 0.195 68 N C 1.871 177.346 175.510 -0.058 0.000 1.017 68 N CA 3.478 56.495 53.050 -0.054 0.000 0.870 68 N CB -0.141 38.298 38.487 -0.080 0.000 1.024 68 N HN -0.377 7.982 8.380 -0.035 0.000 0.434 69 N N -0.426 118.249 118.700 -0.042 0.000 2.124 69 N HA -0.199 4.340 4.740 -0.335 0.000 0.188 69 N C 1.870 177.372 175.510 -0.013 0.000 1.045 69 N CA 2.815 55.784 53.050 -0.134 0.000 0.846 69 N CB -0.211 38.305 38.487 0.048 0.000 1.020 69 N HN -0.777 7.588 8.380 -0.002 0.014 0.432 70 Q N 1.265 121.180 119.800 0.191 0.000 2.197 70 Q HA -0.367 4.231 4.340 0.429 0.000 0.211 70 Q C 2.409 178.523 176.000 0.189 0.000 0.993 70 Q CA 2.878 58.835 55.803 0.257 0.000 0.883 70 Q CB -0.365 28.464 28.738 0.153 0.000 0.916 70 Q HN 0.183 8.445 8.270 0.157 0.102 0.418 71 L N -1.527 119.753 121.223 0.096 0.000 1.948 71 L HA -0.355 4.044 4.340 0.099 0.000 0.212 71 L C 1.434 178.365 176.870 0.102 0.000 1.074 71 L CA 2.836 57.727 54.840 0.085 0.000 0.753 71 L CB -0.691 41.398 42.059 0.049 0.000 0.888 71 L HN 0.261 8.514 8.230 0.063 0.015 0.432 72 A N -0.522 122.319 122.820 0.036 0.000 1.896 72 A HA -0.444 3.954 4.320 0.129 0.000 0.220 72 A C 2.194 179.882 177.584 0.173 0.000 1.206 72 A CA 3.141 55.214 52.037 0.061 0.000 0.647 72 A CB -0.960 17.999 19.000 -0.070 0.000 0.828 72 A HN -0.643 7.499 8.150 -0.014 0.000 0.455 73 F N -4.655 115.424 119.950 0.216 0.000 2.225 73 F HA -0.273 4.424 4.527 0.282 0.000 0.302 73 F C 2.330 178.223 175.800 0.154 0.000 1.068 73 F CA 2.400 60.520 58.000 0.200 0.000 1.327 73 F CB -0.922 38.151 39.000 0.122 0.000 1.043 73 F HN 0.131 8.335 8.300 -0.161 0.000 0.506 74 D N -0.914 119.664 120.400 0.296 0.000 2.214 74 D HA -0.132 4.619 4.640 0.185 0.000 0.217 74 D C 1.970 178.371 176.300 0.168 0.000 0.973 74 D CA 2.776 56.894 54.000 0.197 0.000 0.880 74 D CB 1.068 41.959 40.800 0.151 0.000 1.031 74 D HN -0.083 8.277 8.370 0.269 0.171 0.468 75 I N 0.426 121.094 120.570 0.164 0.000 2.118 75 I HA -0.525 3.721 4.170 0.127 0.000 0.241 75 I C 1.841 178.063 176.117 0.175 0.000 1.070 75 I CA 2.796 64.189 61.300 0.154 0.000 1.327 75 I CB -1.484 36.610 38.000 0.156 0.000 1.034 75 I HN 0.298 8.500 8.210 0.162 0.105 0.405 76 A N -1.438 121.523 122.820 0.235 0.000 1.848 76 A HA -0.428 4.053 4.320 0.268 0.000 0.217 76 A C 2.571 180.226 177.584 0.118 0.000 1.220 76 A CA 3.527 55.708 52.037 0.239 0.000 0.645 76 A CB -1.188 18.025 19.000 0.356 0.000 0.842 76 A HN 0.405 8.603 8.150 0.261 0.108 0.451 77 E N -1.054 119.216 120.200 0.118 0.000 2.097 77 E HA -0.329 4.044 4.350 0.014 -0.014 0.196 77 E C 2.606 179.240 176.600 0.056 0.000 1.000 77 E CA 2.778 59.217 56.400 0.064 0.000 0.804 77 E CB -0.280 29.471 29.700 0.085 0.000 0.740 77 E HN -0.131 8.338 8.360 0.182 0.000 0.454 78 K N -1.807 118.641 120.400 0.081 0.000 2.015 78 K HA -0.303 4.051 4.320 0.056 0.000 0.216 78 K C 2.206 178.839 176.600 0.055 0.000 1.052 78 K CA 2.749 59.077 56.287 0.068 0.000 0.937 78 K CB -0.086 32.463 32.500 0.081 0.000 0.719 78 K HN 0.070 8.275 8.250 0.107 0.110 0.446 79 E N -3.628 116.613 120.200 0.068 0.000 2.083 79 E HA -0.048 4.330 4.350 0.047 0.000 0.193 79 E C 2.743 179.365 176.600 0.036 0.000 0.950 79 E CA 1.047 57.482 56.400 0.059 0.000 0.849 79 E CB 0.738 30.489 29.700 0.085 0.000 0.827 79 E HN -0.109 8.305 8.360 0.089 0.000 0.465 80 L N -2.690 118.559 121.223 0.042 0.000 1.971 80 L HA -0.352 3.968 4.340 -0.032 0.000 0.215 80 L C 1.740 178.564 176.870 -0.076 0.000 1.072 80 L CA 2.067 56.889 54.840 -0.029 0.000 0.758 80 L CB 0.201 42.228 42.059 -0.054 0.000 0.889 80 L HN -0.102 8.178 8.230 0.084 0.000 0.433 81 G N -5.302 103.462 108.800 -0.060 0.000 2.192 81 G HA2 -0.315 3.802 3.960 -0.028 0.000 0.193 81 G HA3 -0.315 3.599 3.960 -0.075 0.000 0.193 81 G C -0.701 174.140 174.900 -0.099 0.000 0.999 81 G CA -0.397 44.664 45.100 -0.065 0.000 0.659 81 G HN -0.074 8.071 8.290 -0.027 0.129 0.503 82 I N 2.130 122.597 120.570 -0.171 0.000 2.460 82 I HA -0.297 3.736 4.170 -0.227 0.000 0.297 82 I C -0.464 175.624 176.117 -0.048 0.000 1.139 82 I CA 0.182 61.341 61.300 -0.234 0.000 1.340 82 I CB -1.184 36.463 38.000 -0.588 0.000 1.444 82 I HN -0.508 7.531 8.210 -0.192 0.055 0.557 83 S N 7.600 123.295 115.700 -0.008 0.000 2.546 83 S HA -0.091 4.422 4.470 0.071 0.000 0.290 83 S C -1.007 173.694 174.600 0.169 0.000 1.290 83 S CA -1.488 56.749 58.200 0.061 0.000 1.069 83 S CB 0.514 63.726 63.200 0.020 0.000 0.846 83 S HN -0.253 8.027 8.310 -0.050 0.000 0.495 84 P HA 0.097 4.794 4.420 0.462 0.000 0.271 84 P C -0.651 176.588 177.300 -0.102 0.000 1.216 84 P CA -0.475 62.696 63.100 0.118 0.000 0.776 84 P CB 0.698 32.332 31.700 -0.110 0.000 0.881 85 I N -3.581 116.867 120.570 -0.202 0.000 2.852 85 I HA 0.004 4.116 4.170 -0.096 0.000 0.264 85 I C -0.793 175.141 176.117 -0.306 0.000 1.179 85 I CA 0.898 62.084 61.300 -0.189 0.000 1.480 85 I CB 0.673 38.596 38.000 -0.128 0.000 1.111 85 I HN 0.223 8.269 8.210 -0.273 0.000 0.441 86 M N -3.596 115.660 119.600 -0.573 0.000 2.520 86 M HA 0.264 4.544 4.480 -0.333 0.000 0.283 86 M C -1.935 173.884 176.300 -0.801 0.000 1.237 86 M CA -1.467 53.534 55.300 -0.498 0.000 0.885 86 M CB 3.773 36.200 32.600 -0.290 0.000 1.727 86 M HN -0.774 6.984 8.290 -0.886 0.000 0.468 87 T N -4.522 109.788 114.554 -0.407 0.000 2.868 87 T HA 0.095 4.224 4.350 -0.369 0.000 0.292 87 T C 1.537 176.213 174.700 -0.040 0.000 1.028 87 T CA -0.461 61.481 62.100 -0.262 0.000 1.059 87 T CB 1.335 70.139 68.868 -0.106 0.000 0.991 87 T HN -0.087 7.995 8.240 -0.264 0.000 0.531 88 G N 1.457 110.362 108.800 0.174 0.000 2.440 88 G HA2 -0.367 3.845 3.960 0.419 0.000 0.218 88 G HA3 -0.367 3.880 3.960 0.241 -0.142 0.218 88 G C 0.692 175.669 174.900 0.128 0.000 1.154 88 G CA 2.098 47.355 45.100 0.261 0.000 0.767 88 G HN 0.495 8.890 8.290 0.175 0.000 0.552 89 K N 0.501 120.944 120.400 0.072 0.000 2.097 89 K HA -0.317 4.031 4.320 0.046 0.000 0.206 89 K C 1.733 178.351 176.600 0.029 0.000 1.049 89 K CA 3.009 59.322 56.287 0.042 0.000 0.933 89 K CB -0.173 32.343 32.500 0.025 0.000 0.717 89 K HN 0.038 8.327 8.250 0.065 0.000 0.442 90 E N -1.822 118.385 120.200 0.012 0.000 2.274 90 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 90 E C 2.269 178.878 176.600 0.015 0.000 0.996 90 E CA 2.351 58.748 56.400 -0.005 0.000 0.840 90 E CB -0.147 29.526 29.700 -0.044 0.000 0.772 90 E HN -0.659 7.601 8.360 0.003 0.102 0.491 91 M N -1.496 118.137 119.600 0.054 0.000 2.510 91 M HA -0.026 4.490 4.480 0.060 0.000 0.256 91 M C -0.438 175.909 176.300 0.079 0.000 1.132 91 M CA 1.660 57.012 55.300 0.087 0.000 1.105 91 M CB 0.817 33.529 32.600 0.186 0.000 1.375 91 M HN -0.327 7.846 8.290 0.071 0.160 0.477 92 A N -3.782 119.079 122.820 0.068 0.000 2.147 92 A HA 0.071 4.424 4.320 0.055 0.000 0.211 92 A C 0.758 178.364 177.584 0.036 0.000 1.160 92 A CA 1.143 53.211 52.037 0.052 0.000 0.781 92 A CB 0.285 19.314 19.000 0.049 0.000 0.842 92 A HN -0.225 7.817 8.150 0.069 0.150 0.475 93 S N -2.552 113.166 115.700 0.030 0.000 2.452 93 S HA 0.034 4.515 4.470 0.020 0.000 0.225 93 S C 0.264 174.876 174.600 0.020 0.000 1.057 93 S CA 0.739 58.952 58.200 0.021 0.000 0.949 93 S CB 1.051 64.260 63.200 0.015 0.000 0.836 93 S HN -0.602 7.691 8.310 0.033 0.037 0.518 94 V N 2.358 122.284 119.914 0.020 0.000 2.752 94 V HA -0.266 3.862 4.120 0.012 0.000 0.306 94 V C 0.952 177.060 176.094 0.023 0.000 1.099 94 V CA 0.508 62.819 62.300 0.018 0.000 1.240 94 V CB 1.073 32.906 31.823 0.016 0.000 0.887 94 V HN -0.947 7.255 8.190 0.021 0.000 0.499 95 G N 5.928 114.740 108.800 0.019 0.000 2.422 95 G HA2 -0.134 3.839 3.960 0.022 0.000 0.218 95 G HA3 -0.134 3.837 3.960 0.018 0.000 0.218 95 G C -1.011 173.906 174.900 0.028 0.000 1.140 95 G CA 0.794 45.907 45.100 0.021 0.000 0.775 95 G HN 0.240 8.539 8.290 0.015 0.000 0.545 96 E N -2.358 117.859 120.200 0.029 0.000 2.478 96 E HA 0.157 4.535 4.350 0.047 0.000 0.293 96 E C -2.382 174.237 176.600 0.031 0.000 1.011 96 E CA -2.068 54.354 56.400 0.036 0.000 0.834 96 E CB 1.558 31.279 29.700 0.034 0.000 1.226 96 E HN -0.647 7.709 8.360 0.023 0.018 0.419 97 P HA 0.123 4.552 4.420 0.016 0.000 0.288 97 P C -2.071 175.240 177.300 0.017 0.000 1.291 97 P CA -0.345 62.771 63.100 0.026 0.000 0.766 97 P CB 1.141 32.862 31.700 0.035 0.000 1.242 98 D N -0.167 120.236 120.400 0.005 0.000 2.349 98 D HA 0.063 4.708 4.640 0.008 0.000 0.232 98 D C 0.610 176.911 176.300 0.001 0.000 1.071 98 D CA -1.652 52.350 54.000 0.003 0.000 0.832 98 D CB 1.390 42.188 40.800 -0.003 0.000 1.086 98 D HN 0.074 8.443 8.370 -0.002 0.000 0.504 99 K N 7.240 127.644 120.400 0.008 0.000 2.044 99 K HA -0.419 3.906 4.320 0.008 0.000 0.224 99 K C 1.722 178.319 176.600 -0.006 0.000 1.056 99 K CA 3.211 59.502 56.287 0.005 0.000 0.962 99 K CB -0.122 32.385 32.500 0.011 0.000 0.730 99 K HN 0.511 8.768 8.250 0.012 0.000 0.453 100 L N -2.915 118.306 121.223 -0.004 0.000 1.933 100 L HA -0.410 3.924 4.340 -0.010 0.000 0.220 100 L C 1.784 178.652 176.870 -0.004 0.000 1.078 100 L CA 3.379 58.215 54.840 -0.007 0.000 0.773 100 L CB -0.590 41.466 42.059 -0.006 0.000 0.890 100 L HN -0.339 8.041 8.230 -0.001 -0.150 0.434 101 S N -1.651 114.049 115.700 -0.001 0.000 2.390 101 S HA -0.460 4.021 4.470 0.019 0.000 0.234 101 S C 2.077 176.693 174.600 0.027 0.000 1.063 101 S CA 3.493 61.699 58.200 0.009 0.000 1.108 101 S CB -0.572 62.623 63.200 -0.008 0.000 0.975 101 S HN -0.414 7.893 8.310 -0.004 0.000 0.442 102 M N 0.999 120.594 119.600 -0.007 0.000 2.180 102 M HA -0.489 3.974 4.480 -0.028 0.000 0.260 102 M C 2.143 178.423 176.300 -0.033 0.000 1.071 102 M CA 2.262 57.538 55.300 -0.039 0.000 1.096 102 M CB -1.275 31.270 32.600 -0.090 0.000 1.276 102 M HN 0.147 8.433 8.290 -0.014 -0.005 0.426 103 V N -0.331 119.549 119.914 -0.056 0.000 2.220 103 V HA -0.753 3.304 4.120 -0.104 0.000 0.250 103 V C 1.950 178.023 176.094 -0.036 0.000 1.056 103 V CA 5.319 67.582 62.300 -0.063 0.000 1.016 103 V CB -0.401 31.393 31.823 -0.047 0.000 0.639 103 V HN 0.301 8.463 8.190 -0.047 0.000 0.446 104 M N -1.730 117.863 119.600 -0.010 0.000 2.113 104 M HA -0.498 3.961 4.480 -0.035 0.000 0.255 104 M C 2.579 178.887 176.300 0.014 0.000 1.073 104 M CA 4.011 59.308 55.300 -0.006 0.000 1.091 104 M CB -0.238 32.367 32.600 0.009 0.000 1.309 104 M HN -0.158 8.126 8.290 -0.009 0.000 0.407 105 Y N -0.080 120.190 120.300 -0.050 0.000 2.070 105 Y HA -0.476 4.056 4.550 -0.031 0.000 0.279 105 Y C 2.286 178.191 175.900 0.008 0.000 1.134 105 Y CA 3.736 61.825 58.100 -0.019 0.000 1.113 105 Y CB 0.115 38.591 38.460 0.026 0.000 0.981 105 Y HN 0.020 8.406 8.280 0.177 0.000 0.487 106 L N -1.966 119.280 121.223 0.038 0.000 2.034 106 L HA -0.631 3.769 4.340 0.101 0.000 0.217 106 L C 2.275 179.125 176.870 -0.034 0.000 1.077 106 L CA 3.374 58.197 54.840 -0.029 0.000 0.769 106 L CB -0.579 41.350 42.059 -0.217 0.000 0.890 106 L HN 0.449 8.810 8.230 0.219 0.000 0.435 107 T N -0.003 114.500 114.554 -0.086 0.000 2.624 107 T HA -0.633 3.667 4.350 -0.083 0.000 0.266 107 T C 1.759 176.394 174.700 -0.109 0.000 1.050 107 T CA 5.262 67.310 62.100 -0.087 0.000 1.163 107 T CB -0.635 68.171 68.868 -0.103 0.000 0.861 107 T HN 0.383 8.573 8.240 -0.084 -0.001 0.443 108 Q N 0.305 119.957 119.800 -0.247 0.000 2.142 108 Q HA -0.494 3.662 4.340 -0.307 0.000 0.213 108 Q C 2.567 178.295 176.000 -0.454 0.000 1.004 108 Q CA 2.942 58.510 55.803 -0.393 0.000 0.883 108 Q CB -0.313 28.071 28.738 -0.591 0.000 0.939 108 Q HN -0.450 7.671 8.270 -0.255 -0.004 0.413 109 F N -2.188 117.564 119.950 -0.330 0.000 2.051 109 F HA -0.393 3.861 4.527 -0.454 0.000 0.296 109 F C 1.878 177.407 175.800 -0.451 0.000 1.122 109 F CA 3.545 61.353 58.000 -0.321 0.000 1.201 109 F CB -0.407 38.580 39.000 -0.022 0.000 0.978 109 F HN -0.078 7.974 8.300 -0.263 0.091 0.472 110 Y N -0.009 120.077 120.300 -0.357 0.000 2.053 110 Y HA -0.615 2.950 4.550 -1.642 0.000 0.277 110 Y C 1.472 176.976 175.900 -0.660 0.000 1.159 110 Y CA 3.320 60.875 58.100 -0.908 0.000 1.125 110 Y CB 0.024 38.000 38.460 -0.807 0.000 0.969 110 Y HN -0.775 7.548 8.280 0.071 0.000 0.492 111 E N -3.477 116.473 120.200 -0.416 0.000 2.284 111 E HA -0.421 3.554 4.350 -0.624 0.000 0.200 111 E C 1.830 178.118 176.600 -0.520 0.000 1.008 111 E CA 2.440 58.569 56.400 -0.453 0.000 0.829 111 E CB -0.527 29.065 29.700 -0.180 0.000 0.744 111 E HN 0.183 8.545 8.360 0.003 0.000 0.491 112 M N -3.077 116.157 119.600 -0.612 0.000 2.486 112 M HA -0.081 4.119 4.480 -0.467 0.000 0.264 112 M C -0.534 175.375 176.300 -0.651 0.000 1.125 112 M CA 1.212 56.108 55.300 -0.674 0.000 1.144 112 M CB 1.269 33.320 32.600 -0.914 0.000 1.353 112 M HN -0.448 7.275 8.290 -0.627 0.191 0.466 113 F N -4.003 115.707 119.950 -0.401 0.000 2.708 113 F HA 0.125 4.524 4.527 -0.213 0.000 0.300 113 F C 0.332 175.989 175.800 -0.239 0.000 1.118 113 F CA -1.982 55.840 58.000 -0.298 0.000 1.307 113 F CB -1.178 37.610 39.000 -0.352 0.000 0.986 113 F HN -0.238 7.497 8.300 -0.730 0.127 0.522 114 K N 0.030 120.128 120.400 -0.503 0.000 2.076 114 K HA -0.159 3.731 4.320 -0.718 0.000 0.204 114 K C -0.053 176.466 176.600 -0.135 0.000 1.051 114 K CA 2.496 58.386 56.287 -0.660 0.000 0.949 114 K CB 0.045 31.813 32.500 -1.219 0.000 0.726 114 K HN -0.395 7.429 8.250 -0.584 0.076 0.443 115 D N -3.320 117.030 120.400 -0.083 0.000 2.895 115 D HA 0.086 4.769 4.640 0.071 0.000 0.350 115 D C -0.586 175.761 176.300 0.077 0.000 1.389 115 D CA -1.720 52.292 54.000 0.021 0.000 0.812 115 D CB -0.692 40.096 40.800 -0.020 0.000 1.164 115 D HN -0.170 8.107 8.370 -0.155 0.000 0.455 116 S N 0.790 116.594 115.700 0.175 0.000 2.560 116 S HA -0.180 4.395 4.470 0.175 0.000 0.276 116 S C 0.907 175.606 174.600 0.165 0.000 1.350 116 S CA 1.287 59.625 58.200 0.230 0.000 1.024 116 S CB 0.754 64.230 63.200 0.459 0.000 0.864 116 S HN -0.474 7.975 8.310 0.231 0.000 0.536 117 G N 1.990 110.872 108.800 0.137 0.000 2.469 117 G HA2 -0.115 3.888 3.960 0.070 0.000 0.229 117 G HA3 -0.115 3.897 3.960 0.086 0.000 0.229 117 G C -0.900 174.049 174.900 0.083 0.000 1.222 117 G CA -0.862 44.293 45.100 0.092 0.000 0.861 117 G HN 0.274 8.654 8.290 0.150 0.000 0.538 118 P HA -0.099 4.351 4.420 0.051 0.000 0.223 118 P C -0.230 177.088 177.300 0.030 0.000 1.151 118 P CA 0.291 63.417 63.100 0.044 0.000 0.787 118 P CB 0.435 32.155 31.700 0.033 0.000 0.788 119 S N 1.435 117.153 115.700 0.029 0.000 2.780 119 S HA -0.174 4.302 4.470 0.010 0.000 0.339 119 S C -0.111 174.490 174.600 0.001 0.000 1.183 119 S CA 0.745 58.954 58.200 0.015 0.000 1.358 119 S CB -0.733 62.478 63.200 0.018 0.000 1.167 119 S HN -0.299 7.995 8.310 0.037 0.038 0.556 120 S N 4.979 120.673 115.700 -0.010 0.000 2.887 120 S HA -0.205 4.242 4.470 -0.038 0.000 0.337 120 S C 0.967 175.536 174.600 -0.052 0.000 1.209 120 S CA 0.845 59.025 58.200 -0.033 0.000 1.186 120 S CB 0.119 63.301 63.200 -0.031 0.000 0.925 120 S HN -0.167 8.141 8.310 -0.005 0.000 0.522 121 G N 0.000 108.750 108.800 -0.083 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.893 3.960 -0.112 0.000 0.244 121 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 121 G HN 0.000 8.232 8.290 -0.097 0.000 0.925