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 1jzu_15_A DATA FIRST_RESID 1 DATA SEQUENCE MTVPDRSEIA GKWYVVALAS NTEFFLREKD KMKMAMARIS FLGEDELKVS DATA SEQUENCE YAVPKPNGcR KWETTFKKTS DDGEVYYSEE AKKKVEVLDT DYKSYAVIYA DATA SEQUENCE TRVKDGRTLH MMRLYSRSPE VSPAATAIFR KLAGERNYTD EMVAMLPRQE DATA SEQUENCE EcTVDEV 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 T N 2.669 117.223 114.554 -0.000 0.000 2.902 2 T HA 0.052 4.403 4.350 0.003 0.000 0.301 2 T C -0.374 174.329 174.700 0.005 0.000 1.012 2 T CA 0.178 62.280 62.100 0.003 0.000 1.151 2 T CB 0.307 69.177 68.868 0.003 0.000 0.946 2 T HN 0.064 8.304 8.240 -0.001 0.000 0.542 3 V N 0.245 120.163 119.914 0.007 0.000 2.614 3 V HA 0.278 4.402 4.120 0.007 0.000 0.291 3 V C -0.588 175.518 176.094 0.019 0.000 1.049 3 V CA -1.839 60.467 62.300 0.010 0.000 1.038 3 V CB 0.013 31.841 31.823 0.008 0.000 0.980 3 V HN -0.318 7.876 8.190 0.007 0.000 0.481 4 P HA -0.173 4.282 4.420 0.059 0.000 0.220 4 P C -1.333 175.997 177.300 0.050 0.000 1.144 4 P CA 0.627 63.757 63.100 0.051 0.000 0.800 4 P CB 0.099 31.838 31.700 0.065 0.000 0.772 5 D N -5.899 114.520 120.400 0.033 0.000 10.484 5 D HA -0.211 4.448 4.640 0.031 0.000 0.318 5 D C 0.852 177.179 176.300 0.045 0.000 3.002 5 D CA 0.736 54.757 54.000 0.036 0.000 2.679 5 D CB 0.354 41.176 40.800 0.037 0.000 1.149 5 D HN -0.204 8.135 8.370 0.023 0.045 0.891 6 R N 2.656 123.193 120.500 0.061 0.000 2.115 6 R HA -0.276 4.104 4.340 0.066 0.000 0.230 6 R C 1.803 178.189 176.300 0.144 0.000 1.111 6 R CA 2.725 58.895 56.100 0.117 0.000 0.976 6 R CB -0.370 30.055 30.300 0.209 0.000 0.870 6 R HN 0.453 8.758 8.270 0.058 0.000 0.445 7 S N -1.156 114.605 115.700 0.101 0.000 2.402 7 S HA -0.312 4.216 4.470 0.097 0.000 0.233 7 S C 1.604 176.257 174.600 0.089 0.000 1.030 7 S CA 3.078 61.331 58.200 0.089 0.000 1.003 7 S CB -0.808 62.429 63.200 0.060 0.000 0.813 7 S HN 0.371 8.713 8.310 0.083 0.017 0.477 8 E N 0.457 120.692 120.200 0.058 0.000 2.208 8 E HA -0.265 4.088 4.350 0.005 0.000 0.202 8 E C 0.349 176.960 176.600 0.018 0.000 1.014 8 E CA 2.186 58.593 56.400 0.012 0.000 0.819 8 E CB -0.099 29.600 29.700 -0.002 0.000 0.735 8 E HN -0.519 7.745 8.360 0.057 0.131 0.469 9 I N -1.419 119.211 120.570 0.100 0.000 2.931 9 I HA 0.135 4.575 4.170 0.451 0.000 0.322 9 I C -2.499 173.730 176.117 0.186 0.000 1.446 9 I CA -1.005 60.427 61.300 0.220 0.000 0.825 9 I CB -1.519 36.534 38.000 0.088 0.000 2.195 9 I HN -0.339 7.784 8.210 0.103 0.148 0.608 10 A N -0.641 122.287 122.820 0.180 0.000 2.513 10 A HA 0.420 4.827 4.320 -0.094 -0.143 0.285 10 A C -1.680 175.940 177.584 0.060 0.000 1.047 10 A CA -0.339 51.718 52.037 0.033 0.000 0.864 10 A CB 2.510 21.524 19.000 0.024 0.000 1.373 10 A HN -0.224 8.078 8.150 0.253 0.000 0.403 11 G N 3.237 112.029 108.800 -0.013 0.000 2.470 11 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.145 11 G HA3 -0.044 3.999 3.960 0.140 0.000 0.145 11 G C -3.068 171.853 174.900 0.034 0.000 1.223 11 G CA 0.624 45.752 45.100 0.047 0.000 1.058 11 G HN -0.204 7.995 8.290 -0.153 0.000 0.469 12 K N 1.516 122.032 120.400 0.193 0.000 2.358 12 K HA 0.335 4.765 4.320 0.017 -0.099 0.260 12 K C -1.561 175.338 176.600 0.499 0.000 0.956 12 K CA -1.049 55.343 56.287 0.176 0.000 0.834 12 K CB 1.180 33.731 32.500 0.085 0.000 1.102 12 K HN 0.023 8.419 8.250 0.244 0.000 0.431 13 W N 3.296 124.621 121.300 0.041 0.000 2.478 13 W HA 0.226 5.057 4.660 0.285 0.000 0.318 13 W C -1.459 175.101 176.519 0.068 0.000 1.062 13 W CA -3.561 53.900 57.345 0.193 0.000 1.210 13 W CB 1.259 30.909 29.460 0.317 0.000 1.325 13 W HN 1.152 9.365 8.180 0.242 0.113 0.496 14 Y N 0.583 120.992 120.300 0.181 0.000 2.331 14 Y HA 0.054 4.608 4.550 0.006 0.000 0.338 14 Y C -0.595 175.226 175.900 -0.132 0.000 0.976 14 Y CA -1.085 57.023 58.100 0.014 0.000 1.137 14 Y CB 0.814 39.279 38.460 0.008 0.000 1.172 14 Y HN 0.702 9.362 8.280 0.633 0.000 0.478 15 V N 4.873 124.670 119.914 -0.195 0.000 2.406 15 V HA 0.526 4.731 4.120 -0.394 -0.322 0.272 15 V C -1.042 174.966 176.094 -0.142 0.000 1.043 15 V CA 0.436 62.514 62.300 -0.370 0.000 0.915 15 V CB 0.337 31.751 31.823 -0.681 0.000 0.988 15 V HN 0.828 8.803 8.190 -0.193 0.099 0.466 16 V N 7.022 126.887 119.914 -0.083 0.000 3.165 16 V HA 0.226 4.332 4.120 -0.024 0.000 0.231 16 V C -1.718 174.379 176.094 0.004 0.000 1.365 16 V CA -0.553 61.734 62.300 -0.023 0.000 1.286 16 V CB 2.439 34.265 31.823 0.004 0.000 1.081 16 V HN 0.177 8.311 8.190 -0.093 0.000 0.477 17 A N -1.238 121.596 122.820 0.024 0.000 2.327 17 A HA 0.098 4.477 4.320 0.098 0.000 0.283 17 A C -1.920 175.760 177.584 0.160 0.000 1.127 17 A CA -0.122 51.979 52.037 0.106 0.000 0.810 17 A CB 1.037 20.134 19.000 0.162 0.000 1.066 17 A HN -0.713 7.435 8.150 -0.002 0.000 0.492 18 L N -6.332 115.015 121.223 0.207 0.000 3.064 18 L HA 0.411 4.937 4.340 0.351 0.024 0.282 18 L C -2.354 174.623 176.870 0.178 0.000 1.045 18 L CA -0.816 54.160 54.840 0.228 0.000 0.986 18 L CB 2.639 44.775 42.059 0.127 0.000 1.571 18 L HN -0.280 8.055 8.230 0.175 0.000 0.377 19 A N -3.263 119.650 122.820 0.156 0.000 2.528 19 A HA 0.334 4.670 4.320 0.074 0.029 0.306 19 A C -2.591 175.062 177.584 0.114 0.000 1.042 19 A CA 0.570 52.665 52.037 0.096 0.000 0.950 19 A CB 2.132 21.154 19.000 0.035 0.000 1.374 19 A HN -0.026 8.292 8.150 0.180 -0.059 0.387 20 S N 3.359 119.120 115.700 0.102 0.000 2.521 20 S HA 0.451 5.078 4.470 0.149 -0.067 0.295 20 S C -1.054 173.613 174.600 0.111 0.000 1.098 20 S CA -1.650 56.623 58.200 0.122 0.000 0.999 20 S CB 1.834 65.103 63.200 0.116 0.000 1.034 20 S HN -0.093 8.165 8.310 0.087 0.104 0.483 21 N N 6.529 125.305 118.700 0.128 0.000 2.335 21 N HA 0.246 5.027 4.740 0.069 0.000 0.304 21 N C -1.697 173.869 175.510 0.093 0.000 1.135 21 N CA -0.424 52.669 53.050 0.071 0.000 0.817 21 N CB 3.473 41.926 38.487 -0.057 0.000 1.294 21 N HN 0.778 9.127 8.380 0.185 0.142 0.497 22 T N -0.525 114.066 114.554 0.061 0.000 1.424 22 T HA -0.242 4.126 4.350 0.030 0.000 0.684 22 T C -1.632 173.092 174.700 0.040 0.000 0.957 22 T CA 0.412 62.546 62.100 0.056 0.000 3.613 22 T CB 0.272 69.199 68.868 0.099 0.000 2.091 22 T HN 0.246 8.518 8.240 0.052 0.000 0.441 23 E N 1.203 121.394 120.200 -0.015 0.000 6.527 23 E HA -0.292 3.900 4.350 -0.263 0.000 0.364 23 E C 0.130 176.707 176.600 -0.038 0.000 1.014 23 E CA 0.692 57.024 56.400 -0.114 0.000 1.129 23 E CB 0.018 29.671 29.700 -0.078 0.000 0.884 23 E HN 0.128 8.476 8.360 -0.019 0.000 0.312 24 F N 0.046 120.057 119.950 0.102 0.000 2.387 24 F HA 0.019 4.592 4.527 0.075 0.000 0.294 24 F C 0.628 176.518 175.800 0.151 0.000 1.093 24 F CA 1.162 59.224 58.000 0.102 0.000 1.420 24 F CB -0.164 38.889 39.000 0.088 0.000 1.086 24 F HN 0.062 7.943 8.300 -0.697 0.000 0.531 25 F N 0.661 120.553 119.950 -0.097 0.000 2.102 25 F HA -0.174 4.766 4.527 0.303 -0.231 0.298 25 F C 1.194 177.012 175.800 0.031 0.000 1.105 25 F CA 1.858 59.896 58.000 0.063 0.000 1.239 25 F CB -0.004 38.924 39.000 -0.120 0.000 0.991 25 F HN -0.266 7.653 8.300 -0.635 0.000 0.474 26 L N -3.363 117.764 121.223 -0.160 0.000 2.072 26 L HA -0.304 3.775 4.340 -0.436 0.000 0.205 26 L C 1.791 178.591 176.870 -0.117 0.000 1.079 26 L CA 2.951 57.651 54.840 -0.233 0.000 0.752 26 L CB -0.344 41.642 42.059 -0.122 0.000 0.906 26 L HN -0.233 7.968 8.230 -0.049 0.000 0.436 27 R N -1.612 118.877 120.500 -0.019 0.000 2.096 27 R HA -0.291 4.056 4.340 0.012 0.000 0.235 27 R C 2.250 178.564 176.300 0.022 0.000 1.127 27 R CA 2.546 58.660 56.100 0.023 0.000 0.968 27 R CB -1.354 28.989 30.300 0.072 0.000 0.861 27 R HN -0.488 7.784 8.270 0.005 0.000 0.440 28 E N -0.541 119.683 120.200 0.041 0.000 2.046 28 E HA -0.148 4.232 4.350 0.050 0.000 0.190 28 E C 1.630 178.221 176.600 -0.015 0.000 0.982 28 E CA 2.087 58.513 56.400 0.044 0.000 0.800 28 E CB -0.562 29.203 29.700 0.110 0.000 0.756 28 E HN -0.315 8.074 8.360 0.071 0.013 0.449 29 K N -2.179 118.163 120.400 -0.098 0.000 2.076 29 K HA -0.184 4.090 4.320 -0.078 0.000 0.204 29 K C 1.234 177.774 176.600 -0.100 0.000 1.051 29 K CA 2.313 58.520 56.287 -0.132 0.000 0.949 29 K CB 0.207 32.535 32.500 -0.287 0.000 0.726 29 K HN -0.690 7.470 8.250 -0.150 0.000 0.443 30 D N -2.034 118.306 120.400 -0.101 0.000 2.077 30 D HA -0.121 4.476 4.640 -0.072 0.000 0.196 30 D C -0.049 176.238 176.300 -0.022 0.000 0.986 30 D CA 2.300 56.263 54.000 -0.062 0.000 0.829 30 D CB 0.910 41.680 40.800 -0.051 0.000 0.983 30 D HN 0.193 8.367 8.370 -0.126 0.120 0.453 31 K N -1.028 119.368 120.400 -0.007 0.000 2.394 31 K HA 0.176 4.504 4.320 0.013 0.000 0.260 31 K C -2.100 174.505 176.600 0.009 0.000 0.967 31 K CA -0.625 55.667 56.287 0.008 0.000 0.855 31 K CB 0.735 33.243 32.500 0.015 0.000 1.101 31 K HN -0.165 7.966 8.250 -0.011 0.113 0.433 32 M N 3.844 123.449 119.600 0.008 0.000 3.568 32 M HA 0.107 4.595 4.480 0.012 0.000 0.361 32 M C -3.238 173.069 176.300 0.012 0.000 1.442 32 M CA 0.755 56.062 55.300 0.011 0.000 0.646 32 M CB 0.468 33.076 32.600 0.014 0.000 3.166 32 M HN 0.405 8.702 8.290 0.011 0.000 0.454 33 K N -1.502 118.901 120.400 0.006 0.000 2.578 33 K HA 0.290 4.618 4.320 0.013 0.000 0.287 33 K C -1.926 174.671 176.600 -0.005 0.000 1.010 33 K CA -1.334 54.958 56.287 0.009 0.000 0.889 33 K CB 3.864 36.379 32.500 0.024 0.000 1.514 33 K HN -0.473 7.776 8.250 -0.003 0.000 0.424 34 M N 0.847 120.447 119.600 -0.000 0.000 2.252 34 M HA -0.190 4.285 4.480 -0.009 0.000 0.333 34 M C -2.082 174.197 176.300 -0.035 0.000 1.111 34 M CA 1.317 56.613 55.300 -0.008 0.000 1.140 34 M CB 1.213 33.819 32.600 0.010 0.000 1.538 34 M HN -0.246 8.050 8.290 0.009 0.000 0.448 35 A N 4.191 126.972 122.820 -0.064 0.000 2.291 35 A HA 0.447 4.699 4.320 -0.112 0.000 0.311 35 A C -1.857 175.647 177.584 -0.133 0.000 1.224 35 A CA -1.355 50.606 52.037 -0.127 0.000 0.821 35 A CB 1.860 20.732 19.000 -0.214 0.000 1.172 35 A HN 0.033 8.154 8.150 -0.048 0.000 0.494 36 M N 3.122 122.645 119.600 -0.128 0.000 2.602 36 M HA 0.293 4.625 4.480 -0.246 0.000 0.312 36 M C -1.832 174.400 176.300 -0.114 0.000 1.181 36 M CA -0.689 54.494 55.300 -0.194 0.000 0.910 36 M CB 4.691 37.151 32.600 -0.233 0.000 1.723 36 M HN -0.179 8.055 8.290 -0.094 0.000 0.459 37 A N -0.911 121.842 122.820 -0.112 0.000 2.604 37 A HA 0.707 5.163 4.320 -0.018 -0.146 0.295 37 A C -2.849 174.694 177.584 -0.069 0.000 1.067 37 A CA -0.689 51.361 52.037 0.020 0.000 0.683 37 A CB 4.226 23.427 19.000 0.334 0.000 1.281 37 A HN 1.119 9.053 8.150 -0.224 0.082 0.407 38 R N 2.474 122.869 120.500 -0.174 0.000 2.451 38 R HA 0.576 4.897 4.340 -0.238 -0.124 0.307 38 R C -1.834 174.218 176.300 -0.414 0.000 0.965 38 R CA -1.295 54.648 56.100 -0.261 0.000 0.865 38 R CB 3.200 33.375 30.300 -0.209 0.000 1.174 38 R HN 0.501 8.593 8.270 -0.181 0.069 0.455 39 I N 6.974 127.141 120.570 -0.672 0.000 2.428 39 I HA 0.796 4.783 4.170 -0.649 -0.207 0.296 39 I C -1.915 173.902 176.117 -0.498 0.000 0.985 39 I CA -1.339 59.489 61.300 -0.787 0.000 1.260 39 I CB 2.808 39.887 38.000 -1.535 0.000 1.389 39 I HN -0.098 7.662 8.210 -0.749 0.000 0.484 40 S N 6.754 122.214 115.700 -0.400 0.000 2.592 40 S HA 0.342 4.548 4.470 -0.440 0.000 0.275 40 S C -1.713 172.723 174.600 -0.272 0.000 1.169 40 S CA -0.717 57.257 58.200 -0.377 0.000 0.958 40 S CB 2.647 65.639 63.200 -0.346 0.000 1.095 40 S HN 0.955 8.931 8.310 -0.388 0.102 0.471 41 F N 2.985 122.856 119.950 -0.132 0.000 2.396 41 F HA 0.174 4.644 4.527 -0.095 0.000 0.343 41 F C -2.219 173.538 175.800 -0.071 0.000 1.104 41 F CA -1.093 56.850 58.000 -0.094 0.000 1.161 41 F CB 0.286 39.238 39.000 -0.079 0.000 1.146 41 F HN 0.406 8.241 8.300 -0.775 0.000 0.522 42 L N 2.570 123.902 121.223 0.180 0.000 2.334 42 L HA 0.342 4.737 4.340 0.092 0.000 0.276 42 L C 0.556 177.503 176.870 0.128 0.000 1.014 42 L CA -1.504 53.401 54.840 0.109 0.000 0.815 42 L CB 2.230 44.301 42.059 0.021 0.000 1.268 42 L HN 0.642 8.863 8.230 0.158 0.103 0.428 43 G N -0.316 108.547 108.800 0.104 0.000 2.443 43 G HA2 -0.242 3.758 3.960 0.067 0.000 0.286 43 G HA3 -0.242 3.748 3.960 0.051 0.000 0.286 43 G C 0.195 175.112 174.900 0.029 0.000 1.393 43 G CA 0.469 45.607 45.100 0.063 0.000 1.080 43 G HN -0.011 8.335 8.290 0.094 0.000 0.566 44 E N -2.232 117.975 120.200 0.012 0.000 4.179 44 E HA -0.300 4.048 4.350 -0.002 0.000 0.195 44 E C -0.561 176.036 176.600 -0.005 0.000 1.268 44 E CA 2.466 58.866 56.400 0.000 0.000 2.263 44 E CB -0.904 28.795 29.700 -0.001 0.000 1.863 44 E HN 0.566 8.933 8.360 0.011 0.000 0.334 45 D N -1.832 118.566 120.400 -0.003 0.000 4.610 45 D HA -0.030 4.602 4.640 -0.014 0.000 0.202 45 D C -2.130 174.164 176.300 -0.010 0.000 1.379 45 D CA 0.351 54.345 54.000 -0.011 0.000 0.941 45 D CB 0.064 40.854 40.800 -0.018 0.000 1.336 45 D HN 0.260 8.591 8.370 0.003 0.041 0.931 46 E N -2.654 117.551 120.200 0.009 0.000 2.343 46 E HA 1.035 5.729 4.350 0.001 -0.344 0.278 46 E C -2.024 174.607 176.600 0.052 0.000 0.910 46 E CA -1.093 55.315 56.400 0.013 0.000 0.757 46 E CB 4.662 34.357 29.700 -0.007 0.000 1.218 46 E HN -0.586 7.787 8.360 0.022 0.000 0.435 47 L N -1.564 119.708 121.223 0.081 0.000 2.409 47 L HA 0.679 5.209 4.340 0.059 -0.155 0.262 47 L C -2.382 174.549 176.870 0.101 0.000 0.992 47 L CA -1.091 53.802 54.840 0.088 0.000 0.817 47 L CB 3.868 45.990 42.059 0.104 0.000 1.350 47 L HN 0.076 8.360 8.230 0.090 0.000 0.411 48 K N -2.041 118.346 120.400 -0.021 0.000 2.443 48 K HA 1.016 5.645 4.320 0.121 -0.237 0.251 48 K C -2.315 174.154 176.600 -0.218 0.000 0.972 48 K CA -2.116 54.148 56.287 -0.038 0.000 0.833 48 K CB 4.702 37.165 32.500 -0.060 0.000 1.317 48 K HN 1.067 9.162 8.250 -0.081 0.107 0.441 49 V N 3.255 123.034 119.914 -0.225 0.000 2.419 49 V HA 0.592 4.619 4.120 -0.412 -0.154 0.287 49 V C -1.569 174.306 176.094 -0.365 0.000 1.017 49 V CA -2.471 59.623 62.300 -0.344 0.000 0.844 49 V CB 3.042 34.625 31.823 -0.399 0.000 1.011 49 V HN 0.062 8.195 8.190 -0.094 0.000 0.429 50 S N 9.999 125.489 115.700 -0.351 0.000 2.400 50 S HA 0.436 4.765 4.470 -0.578 -0.206 0.295 50 S C -0.043 174.357 174.600 -0.334 0.000 1.113 50 S CA -1.101 56.850 58.200 -0.415 0.000 1.064 50 S CB -0.299 62.719 63.200 -0.303 0.000 0.990 50 S HN 0.789 8.825 8.310 -0.313 0.086 0.502 51 Y N 2.193 122.380 120.300 -0.189 0.000 2.330 51 Y HA 0.619 5.127 4.550 -0.171 -0.060 0.336 51 Y C -2.427 173.334 175.900 -0.232 0.000 1.036 51 Y CA -3.321 54.666 58.100 -0.188 0.000 1.125 51 Y CB 0.869 39.234 38.460 -0.157 0.000 1.194 51 Y HN -0.174 7.350 8.280 -1.261 0.000 0.469 52 A N 3.299 126.114 122.820 -0.007 0.000 2.287 52 A HA 0.829 5.298 4.320 -0.095 -0.206 0.317 52 A C -1.053 176.522 177.584 -0.015 0.000 1.220 52 A CA -2.362 49.642 52.037 -0.056 0.000 0.835 52 A CB 2.256 21.200 19.000 -0.094 0.000 1.180 52 A HN 0.781 8.802 8.150 -0.028 0.111 0.500 53 V N 0.536 120.467 119.914 0.027 0.000 2.348 53 V HA 1.033 5.400 4.120 0.001 -0.246 0.270 53 V C -2.463 173.667 176.094 0.060 0.000 1.037 53 V CA -4.261 58.063 62.300 0.040 0.000 0.872 53 V CB 0.738 32.604 31.823 0.072 0.000 1.002 53 V HN 1.278 9.369 8.190 0.043 0.125 0.464 54 P HA 0.497 4.947 4.420 0.049 0.000 0.299 54 P C -1.768 175.552 177.300 0.034 0.000 1.323 54 P CA -0.738 62.384 63.100 0.036 0.000 0.896 54 P CB 2.686 34.399 31.700 0.021 0.000 1.081 55 K N 0.413 120.835 120.400 0.037 0.000 3.310 55 K HA 0.235 4.570 4.320 0.025 0.000 0.179 55 K C -3.034 173.583 176.600 0.029 0.000 1.298 55 K CA -0.880 55.425 56.287 0.030 0.000 0.711 55 K CB 0.721 33.238 32.500 0.028 0.000 1.083 55 K HN 0.397 8.672 8.250 0.043 0.000 0.493 56 P HA 0.223 4.659 4.420 0.026 0.000 0.243 56 P C -1.369 175.942 177.300 0.020 0.000 1.668 56 P CA -0.300 62.815 63.100 0.025 0.000 0.898 56 P CB -1.327 30.388 31.700 0.025 0.000 1.637 57 N N -1.624 117.087 118.700 0.018 0.000 2.536 57 N HA 0.071 4.820 4.740 0.015 0.000 0.286 57 N C -0.662 174.857 175.510 0.015 0.000 1.577 57 N CA 0.006 53.065 53.050 0.016 0.000 0.883 57 N CB 1.266 39.762 38.487 0.015 0.000 1.390 57 N HN -0.285 7.993 8.380 0.020 0.114 0.491 58 G N -1.309 107.499 108.800 0.015 0.000 4.003 58 G HA2 -0.110 3.857 3.960 0.013 0.000 0.204 58 G HA3 -0.110 3.858 3.960 0.015 0.000 0.204 58 G C -0.749 174.158 174.900 0.012 0.000 1.077 58 G CA 0.405 45.513 45.100 0.014 0.000 0.872 58 G HN -0.181 8.119 8.290 0.016 0.000 0.350 59 c N -0.113 118.495 118.600 0.013 0.000 5.030 59 c HA 0.361 4.933 4.570 0.004 0.000 0.176 59 c C -0.988 173.111 174.090 0.015 0.000 2.118 59 c CA -0.581 55.754 56.329 0.011 0.000 1.390 59 c CB 0.877 43.395 42.510 0.014 0.000 1.902 59 c HN 0.027 8.267 8.230 0.016 0.000 0.488 60 R N -3.066 117.451 120.500 0.029 0.000 4.791 60 R HA 0.040 4.402 4.340 0.036 0.000 0.211 60 R C -3.133 173.208 176.300 0.068 0.000 0.887 60 R CA -0.013 56.112 56.100 0.042 0.000 0.581 60 R CB 1.353 31.673 30.300 0.034 0.000 2.042 60 R HN -0.139 8.151 8.270 0.033 0.000 0.353 61 K N -0.893 119.573 120.400 0.110 0.000 2.557 61 K HA 0.758 5.449 4.320 0.129 -0.294 0.261 61 K C -2.273 174.503 176.600 0.294 0.000 0.932 61 K CA -0.842 55.534 56.287 0.148 0.000 0.829 61 K CB 3.189 35.748 32.500 0.099 0.000 1.358 61 K HN -0.106 8.212 8.250 0.113 0.000 0.430 62 W N 4.700 126.006 121.300 0.011 0.000 3.217 62 W HA 0.298 4.968 4.660 0.017 0.000 0.323 62 W C -2.856 173.685 176.519 0.037 0.000 1.216 62 W CA -1.119 56.240 57.345 0.022 0.000 1.194 62 W CB 3.699 33.177 29.460 0.029 0.000 1.397 62 W HN 1.273 9.471 8.180 0.239 0.124 0.537 63 E N 4.647 124.254 120.200 -0.989 0.000 2.266 63 E HA 0.956 5.252 4.350 -0.498 -0.245 0.268 63 E C -1.627 174.208 176.600 -1.275 0.000 0.879 63 E CA -1.965 53.918 56.400 -0.862 0.000 0.762 63 E CB 3.294 32.685 29.700 -0.515 0.000 1.199 63 E HN -0.002 7.463 8.360 -1.492 0.000 0.422 64 T N 5.025 119.135 114.554 -0.740 0.000 2.993 64 T HA 0.213 4.274 4.350 -0.482 0.000 0.312 64 T C -1.339 173.032 174.700 -0.549 0.000 1.115 64 T CA -0.533 61.256 62.100 -0.519 0.000 1.027 64 T CB 2.956 71.741 68.868 -0.138 0.000 1.116 64 T HN 0.273 8.166 8.240 -0.577 0.000 0.464 65 T N 7.358 121.762 114.554 -0.250 0.000 2.738 65 T HA 0.116 4.263 4.350 -0.339 0.000 0.298 65 T C -1.303 173.464 174.700 0.112 0.000 0.962 65 T CA 0.438 62.430 62.100 -0.179 0.000 0.972 65 T CB 0.192 68.982 68.868 -0.130 0.000 0.928 65 T HN 0.333 8.485 8.240 -0.147 0.000 0.474 66 F N 8.820 128.626 119.950 -0.241 0.000 2.391 66 F HA 0.169 4.697 4.527 0.013 0.006 0.359 66 F C -1.506 174.365 175.800 0.118 0.000 1.122 66 F CA -1.297 56.711 58.000 0.012 0.000 1.120 66 F CB 1.002 40.126 39.000 0.206 0.000 1.142 66 F HN -0.277 7.952 8.300 -0.118 0.000 0.483 67 K N 4.189 124.649 120.400 0.100 0.000 2.501 67 K HA 0.956 5.666 4.320 0.253 -0.237 0.252 67 K C -1.565 174.943 176.600 -0.152 0.000 0.934 67 K CA -1.732 54.588 56.287 0.055 0.000 0.797 67 K CB 3.510 36.018 32.500 0.012 0.000 1.270 67 K HN -0.205 8.011 8.250 -0.041 0.009 0.431 68 K N 2.903 123.183 120.400 -0.199 0.000 1.837 68 K HA 0.198 4.425 4.320 -0.156 0.000 0.274 68 K C -2.470 174.024 176.600 -0.177 0.000 0.572 68 K CA -0.419 55.716 56.287 -0.252 0.000 0.405 68 K CB 2.191 34.459 32.500 -0.386 0.000 1.832 68 K HN 0.130 8.351 8.250 -0.049 0.000 0.614 69 T N 0.962 115.390 114.554 -0.209 0.000 2.925 69 T HA 0.274 4.583 4.350 -0.069 0.000 0.285 69 T C -1.787 172.843 174.700 -0.116 0.000 1.021 69 T CA -1.436 60.595 62.100 -0.115 0.000 1.042 69 T CB 1.139 69.961 68.868 -0.076 0.000 1.037 69 T HN -0.290 7.788 8.240 -0.270 0.000 0.481 70 S N 4.171 119.787 115.700 -0.139 0.000 2.575 70 S HA 0.697 5.259 4.470 -0.350 -0.302 0.278 70 S C -1.323 173.069 174.600 -0.348 0.000 1.139 70 S CA -2.549 55.523 58.200 -0.215 0.000 0.954 70 S CB 2.232 65.442 63.200 0.017 0.000 1.054 70 S HN 0.107 8.345 8.310 -0.119 0.000 0.483 71 D N 5.475 125.509 120.400 -0.611 0.000 2.329 71 D HA 0.042 4.534 4.640 -0.247 0.000 0.246 71 D C -0.542 175.705 176.300 -0.088 0.000 1.111 71 D CA -0.479 53.323 54.000 -0.331 0.000 0.941 71 D CB 1.306 41.951 40.800 -0.259 0.000 1.169 71 D HN -0.291 7.498 8.370 -0.968 0.000 0.441 72 D N 0.565 120.954 120.400 -0.018 0.000 2.425 72 D HA -0.128 4.552 4.640 0.066 0.000 0.274 72 D C 1.728 178.070 176.300 0.070 0.000 1.242 72 D CA 1.288 55.312 54.000 0.040 0.000 1.060 72 D CB 1.116 41.927 40.800 0.019 0.000 1.112 72 D HN 0.048 8.403 8.370 -0.024 0.000 0.561 73 G N -0.417 108.413 108.800 0.051 0.000 4.843 73 G HA2 -0.314 3.598 3.960 -0.081 0.000 0.229 73 G HA3 -0.314 3.638 3.960 -0.014 0.000 0.229 73 G C -0.432 174.419 174.900 -0.083 0.000 1.384 73 G CA 1.462 46.545 45.100 -0.029 0.000 1.133 73 G HN 0.307 8.630 8.290 0.055 0.000 0.741 74 E N 2.807 123.041 120.200 0.057 0.000 2.989 74 E HA 0.618 5.018 4.350 0.083 0.000 0.182 74 E C -1.675 175.081 176.600 0.260 0.000 0.730 74 E CA -1.533 54.950 56.400 0.137 0.000 1.204 74 E CB 2.280 32.036 29.700 0.093 0.000 1.863 74 E HN 0.332 8.678 8.360 0.079 0.061 0.366 75 V N -2.316 117.716 119.914 0.196 0.000 2.697 75 V HA 0.335 4.734 4.120 0.062 -0.241 0.300 75 V C -2.090 174.090 176.094 0.142 0.000 1.115 75 V CA -0.188 62.184 62.300 0.121 0.000 0.912 75 V CB 3.136 35.011 31.823 0.087 0.000 1.024 75 V HN -0.434 7.864 8.190 0.180 0.000 0.431 76 Y N 5.345 125.701 120.300 0.093 0.000 2.406 76 Y HA 0.431 5.085 4.550 0.043 -0.079 0.340 76 Y C -3.343 172.664 175.900 0.178 0.000 0.975 76 Y CA -2.876 55.275 58.100 0.085 0.000 1.056 76 Y CB 2.811 41.306 38.460 0.059 0.000 1.210 76 Y HN 0.899 9.243 8.280 -0.112 -0.131 0.448 77 Y N 7.463 127.903 120.300 0.235 0.000 2.335 77 Y HA 0.674 5.438 4.550 0.049 -0.185 0.339 77 Y C -1.397 174.646 175.900 0.237 0.000 0.987 77 Y CA -2.474 55.717 58.100 0.152 0.000 1.140 77 Y CB 1.992 40.505 38.460 0.089 0.000 1.173 77 Y HN 0.915 9.328 8.280 0.413 0.114 0.486 78 S N 6.559 122.284 115.700 0.042 0.000 2.640 78 S HA 0.366 4.856 4.470 0.033 0.000 0.320 78 S C -1.812 172.655 174.600 -0.222 0.000 1.097 78 S CA -0.564 57.642 58.200 0.010 0.000 1.092 78 S CB 1.554 64.870 63.200 0.193 0.000 0.988 78 S HN 0.165 8.414 8.310 -0.102 0.000 0.470 79 E N 6.365 126.421 120.200 -0.240 0.000 2.114 79 E HA 0.277 4.429 4.350 -0.331 0.000 0.266 79 E C -0.598 175.889 176.600 -0.189 0.000 0.896 79 E CA -0.975 55.244 56.400 -0.301 0.000 0.750 79 E CB 1.725 31.172 29.700 -0.420 0.000 1.121 79 E HN 0.434 8.703 8.360 -0.151 0.000 0.413 80 E N 4.484 124.594 120.200 -0.150 0.000 4.217 80 E HA -0.527 3.772 4.350 -0.085 0.000 0.199 80 E C -1.036 175.522 176.600 -0.069 0.000 1.296 80 E CA 3.174 59.514 56.400 -0.101 0.000 2.222 80 E CB -0.288 29.347 29.700 -0.109 0.000 1.890 80 E HN 0.926 9.190 8.360 -0.159 0.000 0.299 81 A N -3.624 119.155 122.820 -0.068 0.000 3.036 81 A HA 0.063 4.364 4.320 -0.032 0.000 0.120 81 A C -1.027 176.540 177.584 -0.027 0.000 1.402 81 A CA 0.152 52.166 52.037 -0.038 0.000 1.949 81 A CB -0.359 18.626 19.000 -0.026 0.000 1.896 81 A HN 0.081 8.134 8.150 -0.091 0.042 0.832 82 K N -1.529 118.858 120.400 -0.022 0.000 2.227 82 K HA -0.336 4.105 4.320 0.014 -0.112 0.208 82 K C 0.283 176.891 176.600 0.013 0.000 1.045 82 K CA 2.171 58.458 56.287 0.000 0.000 0.931 82 K CB -0.413 32.088 32.500 0.002 0.000 0.721 82 K HN 0.065 8.299 8.250 -0.026 0.000 0.469 83 K N 0.172 120.552 120.400 -0.034 0.000 2.281 83 K HA 0.131 4.506 4.320 0.092 0.000 0.272 83 K C -1.769 174.844 176.600 0.023 0.000 1.048 83 K CA -0.813 55.470 56.287 -0.006 0.000 0.898 83 K CB 0.390 32.769 32.500 -0.202 0.000 1.128 83 K HN -0.689 7.481 8.250 -0.078 0.033 0.460 84 K N 4.209 124.670 120.400 0.102 0.000 2.371 84 K HA 0.639 5.009 4.320 0.083 0.000 0.251 84 K C -1.686 175.026 176.600 0.186 0.000 0.934 84 K CA -2.213 54.141 56.287 0.113 0.000 0.798 84 K CB 3.458 36.009 32.500 0.084 0.000 1.204 84 K HN 0.310 8.642 8.250 0.137 0.000 0.427 85 V N 0.592 120.618 119.914 0.187 0.000 3.000 85 V HA 0.815 5.231 4.120 0.094 -0.239 0.300 85 V C -1.507 174.603 176.094 0.027 0.000 1.251 85 V CA -2.113 60.273 62.300 0.143 0.000 0.972 85 V CB 3.699 35.694 31.823 0.287 0.000 1.065 85 V HN 1.141 9.441 8.190 0.183 0.000 0.431 86 E N 4.015 123.999 120.200 -0.359 0.000 2.182 86 E HA 0.355 4.702 4.350 -0.005 0.000 0.258 86 E C -1.464 174.963 176.600 -0.287 0.000 0.879 86 E CA -2.140 54.060 56.400 -0.332 0.000 0.754 86 E CB 2.322 31.701 29.700 -0.534 0.000 1.162 86 E HN 0.103 8.055 8.360 -0.680 0.000 0.419 87 V N 6.141 126.023 119.914 -0.053 0.000 2.385 87 V HA 0.353 4.601 4.120 -0.084 -0.179 0.269 87 V C -0.830 175.283 176.094 0.031 0.000 1.043 87 V CA -0.231 62.047 62.300 -0.035 0.000 0.906 87 V CB -0.829 30.981 31.823 -0.022 0.000 0.995 87 V HN 0.661 8.791 8.190 0.047 0.088 0.467 88 L N 1.852 123.095 121.223 0.034 0.000 2.816 88 L HA 0.690 5.091 4.340 0.101 0.000 0.245 88 L C -0.158 176.758 176.870 0.077 0.000 1.687 88 L CA -1.779 53.115 54.840 0.090 0.000 1.762 88 L CB 1.676 43.824 42.059 0.148 0.000 2.007 88 L HN 0.528 8.755 8.230 -0.005 0.000 0.558 89 D N -1.770 118.699 120.400 0.115 0.000 4.454 89 D HA -0.306 4.425 4.640 0.151 0.000 0.140 89 D C -1.204 175.168 176.300 0.121 0.000 0.720 89 D CA 2.515 56.592 54.000 0.127 0.000 1.158 89 D CB -0.450 40.407 40.800 0.094 0.000 0.598 89 D HN 0.399 8.852 8.370 0.138 0.000 0.553 90 T N 1.358 115.975 114.554 0.106 0.000 3.428 90 T HA 0.210 4.600 4.350 0.067 0.000 0.301 90 T C -1.482 173.202 174.700 -0.027 0.000 1.323 90 T CA -0.458 61.665 62.100 0.038 0.000 1.647 90 T CB 0.390 69.218 68.868 -0.067 0.000 0.871 90 T HN -0.161 8.138 8.240 0.099 0.000 0.627 91 D N 1.919 122.364 120.400 0.074 0.000 2.395 91 D HA -0.134 4.315 4.640 -0.319 0.000 0.250 91 D C -1.243 174.955 176.300 -0.170 0.000 1.203 91 D CA 0.405 54.337 54.000 -0.114 0.000 0.872 91 D CB -0.265 40.472 40.800 -0.106 0.000 0.941 91 D HN 0.167 8.640 8.370 0.173 0.000 0.504 92 Y N -6.506 113.694 120.300 -0.168 0.000 2.830 92 Y HA 0.169 4.666 4.550 -0.088 0.000 0.255 92 Y C -1.293 174.515 175.900 -0.153 0.000 1.130 92 Y CA -1.066 56.963 58.100 -0.119 0.000 1.217 92 Y CB -0.436 37.980 38.460 -0.073 0.000 1.296 92 Y HN -0.179 8.039 8.280 0.120 0.134 0.571 93 K N 1.090 121.415 120.400 -0.125 0.000 3.124 93 K HA 0.309 4.552 4.320 -0.129 0.000 0.255 93 K C -0.145 176.286 176.600 -0.281 0.000 1.513 93 K CA -0.715 55.442 56.287 -0.218 0.000 1.066 93 K CB 1.374 33.667 32.500 -0.344 0.000 2.122 93 K HN -0.687 7.452 8.250 -0.185 0.000 0.398 94 S N -3.198 112.223 115.700 -0.465 0.000 2.617 94 S HA 0.261 4.593 4.470 -0.229 0.000 0.278 94 S C -0.954 173.489 174.600 -0.261 0.000 1.082 94 S CA -0.298 57.706 58.200 -0.326 0.000 1.228 94 S CB 2.868 65.936 63.200 -0.220 0.000 1.130 94 S HN 0.102 7.968 8.310 -0.740 0.000 0.621 95 Y N -2.435 117.785 120.300 -0.133 0.000 2.433 95 Y HA 0.588 5.034 4.550 -0.175 0.000 0.337 95 Y C -2.908 172.894 175.900 -0.163 0.000 1.026 95 Y CA -2.711 55.303 58.100 -0.144 0.000 1.037 95 Y CB 1.719 40.126 38.460 -0.088 0.000 1.245 95 Y HN -0.861 6.853 8.280 -0.943 0.000 0.443 96 A N 1.193 123.986 122.820 -0.045 0.000 2.498 96 A HA 0.571 5.096 4.320 -0.020 -0.217 0.298 96 A C -2.814 174.679 177.584 -0.152 0.000 1.075 96 A CA -1.916 50.053 52.037 -0.113 0.000 0.714 96 A CB 4.016 22.844 19.000 -0.286 0.000 1.299 96 A HN 0.214 8.318 8.150 -0.075 0.000 0.407 97 V N -3.363 116.418 119.914 -0.221 0.000 2.555 97 V HA 0.457 4.278 4.120 -0.497 0.000 0.302 97 V C -2.470 173.452 176.094 -0.288 0.000 1.038 97 V CA -1.479 60.513 62.300 -0.514 0.000 0.887 97 V CB 3.215 34.315 31.823 -1.205 0.000 0.991 97 V HN -0.253 7.856 8.190 -0.135 0.000 0.434 98 I N 6.616 127.077 120.570 -0.183 0.000 2.534 98 I HA 0.756 5.082 4.170 -0.108 -0.221 0.286 98 I C -2.204 173.997 176.117 0.140 0.000 1.094 98 I CA -2.749 58.528 61.300 -0.038 0.000 1.055 98 I CB 3.693 41.667 38.000 -0.043 0.000 1.225 98 I HN 1.001 8.979 8.210 -0.198 0.114 0.435 99 Y N 7.539 127.985 120.300 0.242 0.000 2.330 99 Y HA 0.358 5.179 4.550 0.295 -0.093 0.336 99 Y C -2.471 173.563 175.900 0.224 0.000 1.036 99 Y CA -3.141 55.127 58.100 0.280 0.000 1.125 99 Y CB 1.225 39.879 38.460 0.324 0.000 1.194 99 Y HN -0.183 7.935 8.280 -0.269 0.000 0.469 100 A N 4.408 127.478 122.820 0.417 0.000 2.312 100 A HA 0.972 5.670 4.320 0.302 -0.198 0.326 100 A C -1.395 176.368 177.584 0.300 0.000 1.172 100 A CA -2.105 50.132 52.037 0.332 0.000 0.821 100 A CB 2.311 21.489 19.000 0.296 0.000 1.166 100 A HN 0.848 9.154 8.150 0.395 0.081 0.493 101 T N 4.753 119.446 114.554 0.232 0.000 2.881 101 T HA 0.598 5.184 4.350 0.060 -0.200 0.290 101 T C -1.059 173.690 174.700 0.081 0.000 1.000 101 T CA -1.200 60.961 62.100 0.102 0.000 0.978 101 T CB 2.702 71.596 68.868 0.044 0.000 0.997 101 T HN 0.864 9.112 8.240 0.235 0.132 0.443 102 R N 5.580 126.112 120.500 0.053 0.000 2.404 102 R HA 0.841 5.565 4.340 0.074 -0.340 0.291 102 R C -1.561 174.756 176.300 0.029 0.000 1.025 102 R CA -2.786 53.349 56.100 0.060 0.000 0.991 102 R CB 1.266 31.613 30.300 0.078 0.000 1.053 102 R HN 0.229 8.411 8.270 0.032 0.107 0.479 103 V N 2.981 122.911 119.914 0.026 0.000 2.509 103 V HA 0.824 5.229 4.120 0.017 -0.274 0.289 103 V C -1.587 174.514 176.094 0.013 0.000 1.026 103 V CA -2.020 60.289 62.300 0.016 0.000 0.872 103 V CB 2.143 33.971 31.823 0.008 0.000 1.017 103 V HN -0.049 8.015 8.190 0.030 0.144 0.436 104 K N 9.557 129.967 120.400 0.016 0.000 2.589 104 K HA 0.089 4.413 4.320 0.006 0.000 0.253 104 K C -1.240 175.368 176.600 0.014 0.000 0.974 104 K CA -0.110 56.184 56.287 0.012 0.000 0.835 104 K CB 2.091 34.600 32.500 0.016 0.000 1.272 104 K HN -0.136 8.126 8.250 0.021 0.000 0.444 105 D N 4.786 125.192 120.400 0.010 0.000 2.772 105 D HA -0.214 4.430 4.640 0.007 0.000 0.233 105 D C -0.578 175.730 176.300 0.013 0.000 1.143 105 D CA 1.091 55.097 54.000 0.010 0.000 0.700 105 D CB -0.450 40.357 40.800 0.011 0.000 1.076 105 D HN 0.433 8.806 8.370 0.006 0.000 0.430 106 G N -2.403 106.405 108.800 0.013 0.000 2.246 106 G HA2 -0.389 3.581 3.960 0.016 0.000 0.273 106 G HA3 -0.389 3.581 3.960 0.015 0.000 0.273 106 G C -1.689 173.225 174.900 0.023 0.000 1.055 106 G CA -0.002 45.108 45.100 0.017 0.000 0.851 106 G HN 0.083 8.368 8.290 0.011 0.011 0.500 107 R N -0.756 119.759 120.500 0.026 0.000 2.494 107 R HA 0.275 4.638 4.340 0.039 0.000 0.305 107 R C -1.878 174.446 176.300 0.041 0.000 0.959 107 R CA -1.245 54.877 56.100 0.035 0.000 0.864 107 R CB 2.317 32.637 30.300 0.033 0.000 1.159 107 R HN -0.828 7.362 8.270 0.022 0.093 0.446 108 T N 5.586 120.176 114.554 0.060 0.000 2.855 108 T HA 0.963 5.618 4.350 0.022 -0.292 0.281 108 T C -0.599 174.164 174.700 0.105 0.000 1.007 108 T CA -1.802 60.334 62.100 0.060 0.000 1.009 108 T CB 1.344 70.266 68.868 0.089 0.000 0.983 108 T HN 0.187 8.468 8.240 0.069 0.000 0.455 109 L N 6.972 128.227 121.223 0.053 0.000 2.431 109 L HA 0.344 4.830 4.340 0.244 0.000 0.266 109 L C -2.237 174.662 176.870 0.048 0.000 0.978 109 L CA -0.457 54.465 54.840 0.136 0.000 0.822 109 L CB 4.441 46.565 42.059 0.107 0.000 1.310 109 L HN -0.020 8.189 8.230 -0.034 0.000 0.409 110 H N 6.099 125.214 119.070 0.075 0.000 2.481 110 H HA 0.414 5.025 4.556 0.091 0.000 0.333 110 H C -0.874 174.511 175.328 0.096 0.000 1.066 110 H CA -0.574 55.520 56.048 0.076 0.000 1.209 110 H CB 2.028 31.813 29.762 0.038 0.000 1.445 110 H HN -0.035 8.498 8.280 0.422 0.000 0.488 111 M N 0.495 120.224 119.600 0.214 0.000 2.323 111 M HA 0.638 5.403 4.480 0.184 -0.175 0.278 111 M C -2.585 173.876 176.300 0.269 0.000 1.069 111 M CA -0.447 54.976 55.300 0.205 0.000 0.950 111 M CB 3.641 36.344 32.600 0.172 0.000 1.879 111 M HN 0.386 8.794 8.290 0.198 0.000 0.491 112 M N 1.539 121.307 119.600 0.279 0.000 2.409 112 M HA 0.365 5.174 4.480 0.548 0.000 0.329 112 M C -1.028 175.483 176.300 0.352 0.000 1.180 112 M CA -0.822 54.736 55.300 0.429 0.000 1.053 112 M CB 2.623 35.510 32.600 0.478 0.000 1.586 112 M HN 1.092 9.423 8.290 0.219 0.090 0.461 113 R N 0.485 121.200 120.500 0.358 0.000 2.626 113 R HA 0.693 5.277 4.340 0.150 -0.154 0.274 113 R C -2.646 173.722 176.300 0.113 0.000 1.031 113 R CA -0.906 55.319 56.100 0.209 0.000 0.898 113 R CB 4.581 35.021 30.300 0.233 0.000 1.222 113 R HN 0.449 8.888 8.270 0.441 0.096 0.455 114 L N 3.546 124.780 121.223 0.019 0.000 2.404 114 L HA 0.446 4.729 4.340 -0.096 0.000 0.272 114 L C -2.718 174.163 176.870 0.018 0.000 0.980 114 L CA -0.576 54.230 54.840 -0.056 0.000 0.836 114 L CB 3.886 45.845 42.059 -0.167 0.000 1.238 114 L HN 0.480 8.697 8.230 -0.021 0.000 0.408 115 Y N 5.129 125.378 120.300 -0.085 0.000 2.353 115 Y HA 0.439 5.138 4.550 0.070 -0.107 0.340 115 Y C -0.499 175.327 175.900 -0.124 0.000 0.972 115 Y CA -2.564 55.524 58.100 -0.020 0.000 1.157 115 Y CB 0.896 39.410 38.460 0.088 0.000 1.157 115 Y HN 0.103 8.596 8.280 0.354 0.000 0.495 116 S N 3.581 119.330 115.700 0.081 0.000 2.457 116 S HA 0.475 4.936 4.470 -0.014 0.000 0.289 116 S C 1.083 175.694 174.600 0.019 0.000 1.163 116 S CA -1.276 56.937 58.200 0.021 0.000 1.078 116 S CB 1.276 64.487 63.200 0.019 0.000 0.987 116 S HN 1.112 9.374 8.310 0.120 0.121 0.482 117 R N 6.042 126.478 120.500 -0.108 0.000 2.115 117 R HA 0.001 4.320 4.340 -0.034 0.000 0.230 117 R C 0.788 177.081 176.300 -0.011 0.000 1.111 117 R CA 2.126 58.174 56.100 -0.086 0.000 0.976 117 R CB 0.380 30.568 30.300 -0.187 0.000 0.870 117 R HN 0.456 8.543 8.270 -0.146 0.096 0.445 118 S N -4.490 111.169 115.700 -0.068 0.000 2.542 118 S HA 0.270 4.652 4.470 -0.146 0.000 0.293 118 S C -1.678 172.811 174.600 -0.186 0.000 1.089 118 S CA -3.265 54.864 58.200 -0.119 0.000 0.961 118 S CB 1.927 65.089 63.200 -0.064 0.000 1.062 118 S HN -0.895 7.364 8.310 -0.055 0.018 0.483 119 P HA -0.171 4.032 4.420 -0.361 0.000 0.218 119 P C -0.659 176.563 177.300 -0.130 0.000 1.150 119 P CA 1.462 64.405 63.100 -0.261 0.000 0.841 119 P CB 0.390 31.962 31.700 -0.214 0.000 0.784 120 E N -0.605 119.546 120.200 -0.082 0.000 2.354 120 E HA -0.022 4.304 4.350 -0.040 0.000 0.269 120 E C -1.501 175.098 176.600 -0.001 0.000 1.036 120 E CA 0.022 56.402 56.400 -0.034 0.000 0.876 120 E CB 0.712 30.404 29.700 -0.013 0.000 1.009 120 E HN -0.521 7.755 8.360 -0.088 0.031 0.416 121 V N 3.623 123.531 119.914 -0.011 0.000 2.488 121 V HA 0.213 4.366 4.120 0.055 0.000 0.293 121 V C -1.069 174.956 176.094 -0.116 0.000 1.027 121 V CA -1.418 60.865 62.300 -0.029 0.000 0.862 121 V CB 2.011 33.804 31.823 -0.049 0.000 1.008 121 V HN 0.037 8.212 8.190 -0.026 0.000 0.428 122 S N 6.897 122.465 115.700 -0.221 0.000 2.563 122 S HA 0.043 4.442 4.470 -0.118 0.000 0.284 122 S C 0.049 174.456 174.600 -0.322 0.000 1.331 122 S CA -1.141 56.890 58.200 -0.281 0.000 1.047 122 S CB 1.279 64.265 63.200 -0.356 0.000 0.859 122 S HN 0.214 8.438 8.310 -0.143 0.000 0.514 123 P HA -0.116 4.240 4.420 -0.107 0.000 0.217 123 P C 0.781 177.987 177.300 -0.156 0.000 1.148 123 P CA 2.256 65.278 63.100 -0.131 0.000 0.828 123 P CB 0.097 31.750 31.700 -0.077 0.000 0.783 124 A N -1.993 120.700 122.820 -0.211 0.000 1.858 124 A HA -0.290 3.979 4.320 -0.086 0.000 0.216 124 A C 2.066 179.518 177.584 -0.220 0.000 1.190 124 A CA 3.088 55.022 52.037 -0.172 0.000 0.617 124 A CB -1.127 17.801 19.000 -0.120 0.000 0.827 124 A HN -0.505 7.481 8.150 -0.229 0.026 0.443 125 A N -0.788 121.703 122.820 -0.548 0.000 1.873 125 A HA -0.267 4.307 4.320 -0.186 -0.365 0.218 125 A C 2.549 180.075 177.584 -0.097 0.000 1.193 125 A CA 2.914 54.703 52.037 -0.413 0.000 0.629 125 A CB -0.731 17.802 19.000 -0.778 0.000 0.826 125 A HN -0.242 7.356 8.150 -0.921 0.000 0.447 126 T N -2.915 111.577 114.554 -0.104 0.000 2.770 126 T HA -0.330 4.092 4.350 0.119 0.000 0.263 126 T C 1.974 176.712 174.700 0.063 0.000 1.039 126 T CA 3.467 65.584 62.100 0.029 0.000 1.142 126 T CB 0.262 69.123 68.868 -0.012 0.000 0.868 126 T HN -0.628 7.488 8.240 -0.208 0.000 0.435 127 A N 1.452 124.269 122.820 -0.005 0.000 1.855 127 A HA -0.197 4.118 4.320 -0.010 0.000 0.215 127 A C 1.938 179.532 177.584 0.018 0.000 1.191 127 A CA 2.755 54.788 52.037 -0.007 0.000 0.613 127 A CB -0.804 18.178 19.000 -0.030 0.000 0.829 127 A HN 0.536 8.539 8.150 -0.052 0.115 0.442 128 I N -1.060 119.528 120.570 0.030 0.000 2.248 128 I HA -0.564 3.628 4.170 0.037 0.000 0.248 128 I C 1.280 177.482 176.117 0.141 0.000 1.107 128 I CA 3.661 65.000 61.300 0.065 0.000 1.373 128 I CB -0.438 37.603 38.000 0.069 0.000 1.055 128 I HN 0.449 8.530 8.210 -0.003 0.127 0.418 129 F N -0.057 119.895 119.950 0.003 0.000 2.126 129 F HA -0.394 4.171 4.527 0.063 0.000 0.299 129 F C 1.622 177.435 175.800 0.022 0.000 1.096 129 F CA 3.233 61.254 58.000 0.035 0.000 1.255 129 F CB -0.392 38.633 39.000 0.042 0.000 0.997 129 F HN -0.588 7.849 8.300 0.246 0.010 0.479 130 R N -1.080 119.361 120.500 -0.098 0.000 2.090 130 R HA -0.354 3.756 4.340 -0.383 0.000 0.228 130 R C 1.945 178.143 176.300 -0.170 0.000 1.110 130 R CA 3.220 59.189 56.100 -0.218 0.000 0.973 130 R CB -0.298 29.926 30.300 -0.126 0.000 0.869 130 R HN -0.576 7.619 8.270 0.047 0.103 0.440 131 K N 0.105 120.457 120.400 -0.080 0.000 2.002 131 K HA -0.264 4.002 4.320 -0.091 0.000 0.209 131 K C 2.452 179.022 176.600 -0.051 0.000 1.048 131 K CA 3.511 59.761 56.287 -0.062 0.000 0.930 131 K CB 0.039 32.527 32.500 -0.019 0.000 0.714 131 K HN 0.072 8.094 8.250 -0.035 0.207 0.438 132 L N -3.935 117.289 121.223 0.001 0.000 2.131 132 L HA -0.233 4.130 4.340 0.038 0.000 0.210 132 L C 1.682 178.543 176.870 -0.016 0.000 1.092 132 L CA 3.143 58.006 54.840 0.039 0.000 0.759 132 L CB -1.298 40.846 42.059 0.141 0.000 0.903 132 L HN 0.559 8.682 8.230 0.033 0.128 0.435 133 A N -0.200 122.544 122.820 -0.127 0.000 1.883 133 A HA -0.285 3.934 4.320 -0.168 0.000 0.217 133 A C 2.439 179.924 177.584 -0.164 0.000 1.186 133 A CA 2.880 54.790 52.037 -0.211 0.000 0.624 133 A CB -0.919 17.839 19.000 -0.403 0.000 0.822 133 A HN -0.043 7.810 8.150 -0.160 0.201 0.444 134 G N -2.140 106.539 108.800 -0.201 0.000 2.459 134 G HA2 -0.363 3.360 3.960 -0.396 0.000 0.217 134 G HA3 -0.363 3.413 3.960 -0.307 0.000 0.217 134 G C 1.573 176.435 174.900 -0.064 0.000 1.183 134 G CA 1.658 46.606 45.100 -0.253 0.000 0.776 134 G HN -0.420 7.667 8.290 -0.202 0.082 0.552 135 E N 0.497 120.680 120.200 -0.029 0.000 2.051 135 E HA -0.251 4.127 4.350 0.046 0.000 0.192 135 E C 2.534 179.159 176.600 0.042 0.000 0.991 135 E CA 2.027 58.442 56.400 0.026 0.000 0.799 135 E CB -0.186 29.530 29.700 0.027 0.000 0.748 135 E HN -0.744 7.586 8.360 -0.050 0.000 0.449 136 R N 0.745 121.260 120.500 0.025 0.000 4.792 136 R HA -0.007 4.358 4.340 0.042 0.000 0.205 136 R C -1.783 174.521 176.300 0.006 0.000 1.875 136 R CA -1.678 54.437 56.100 0.025 0.000 1.588 136 R CB -1.955 28.365 30.300 0.034 0.000 1.401 136 R HN -0.192 8.083 8.270 0.008 0.000 0.834 137 N N -1.695 117.039 118.700 0.057 0.000 4.119 137 N HA -0.417 4.406 4.740 0.138 0.000 0.319 137 N C -1.778 173.810 175.510 0.130 0.000 2.191 137 N CA 0.405 53.513 53.050 0.096 0.000 2.993 137 N CB -0.036 38.479 38.487 0.048 0.000 0.292 137 N HN -0.176 8.165 8.380 0.074 0.083 0.761 138 Y N -0.706 119.562 120.300 -0.052 0.000 2.846 138 Y HA -0.127 4.384 4.550 -0.065 0.000 0.352 138 Y C 1.435 177.289 175.900 -0.076 0.000 1.298 138 Y CA 0.594 58.658 58.100 -0.061 0.000 1.634 138 Y CB -1.026 37.404 38.460 -0.050 0.000 1.214 138 Y HN 0.341 8.886 8.280 0.442 0.000 0.529 139 T N 4.315 118.834 114.554 -0.059 0.000 2.978 139 T HA -0.204 4.118 4.350 -0.046 0.000 0.262 139 T C 1.023 175.685 174.700 -0.063 0.000 1.063 139 T CA 3.768 65.815 62.100 -0.088 0.000 1.140 139 T CB 0.693 69.439 68.868 -0.203 0.000 0.886 139 T HN 0.327 8.471 8.240 -0.160 0.000 0.470 140 D N 0.015 120.359 120.400 -0.093 0.000 2.228 140 D HA -0.420 4.180 4.640 -0.066 0.000 0.203 140 D C 1.363 177.673 176.300 0.016 0.000 0.988 140 D CA 2.748 56.714 54.000 -0.057 0.000 0.864 140 D CB -1.095 39.649 40.800 -0.093 0.000 0.928 140 D HN 0.290 8.559 8.370 -0.167 0.000 0.469 141 E N -1.138 119.102 120.200 0.067 0.000 2.197 141 E HA -0.292 4.105 4.350 0.079 0.000 0.205 141 E C -0.358 176.261 176.600 0.031 0.000 1.029 141 E CA 2.171 58.608 56.400 0.062 0.000 0.828 141 E CB 0.080 29.809 29.700 0.048 0.000 0.737 141 E HN -0.229 8.153 8.360 0.096 0.035 0.464 142 M N -1.492 118.121 119.600 0.023 0.000 2.234 142 M HA 0.184 4.686 4.480 0.036 0.000 0.267 142 M C -2.079 174.239 176.300 0.030 0.000 1.022 142 M CA -1.232 54.089 55.300 0.034 0.000 0.993 142 M CB 2.356 34.984 32.600 0.047 0.000 1.836 142 M HN -0.160 8.005 8.290 0.015 0.133 0.479 143 V N -0.691 119.240 119.914 0.027 0.000 3.267 143 V HA 0.190 4.320 4.120 0.017 0.000 0.317 143 V C -0.937 175.185 176.094 0.046 0.000 1.131 143 V CA -2.636 59.679 62.300 0.024 0.000 1.031 143 V CB 1.985 33.811 31.823 0.005 0.000 1.159 143 V HN 0.083 8.290 8.190 0.027 0.000 0.454 144 A N 1.020 123.870 122.820 0.051 0.000 2.511 144 A HA 0.428 4.877 4.320 0.049 -0.100 0.292 144 A C -2.379 175.239 177.584 0.057 0.000 1.045 144 A CA 0.017 52.089 52.037 0.057 0.000 0.870 144 A CB 2.480 21.524 19.000 0.072 0.000 1.361 144 A HN -0.123 8.055 8.150 0.047 0.000 0.396 145 M N 0.962 120.586 119.600 0.041 0.000 2.591 145 M HA 0.489 4.999 4.480 0.050 0.000 0.306 145 M C -1.584 174.732 176.300 0.026 0.000 1.190 145 M CA -1.327 53.995 55.300 0.037 0.000 0.889 145 M CB 3.633 36.250 32.600 0.028 0.000 1.728 145 M HN -0.384 8.037 8.290 0.035 -0.110 0.458 146 L N 2.246 123.482 121.223 0.022 0.000 2.720 146 L HA -0.076 4.269 4.340 0.008 0.000 0.289 146 L C -2.080 174.798 176.870 0.013 0.000 1.232 146 L CA 0.272 55.119 54.840 0.013 0.000 0.915 146 L CB -0.260 41.806 42.059 0.012 0.000 1.184 146 L HN -0.009 8.237 8.230 0.028 0.000 0.491 147 P HA -0.011 4.418 4.420 0.014 0.000 0.271 147 P C -1.135 176.172 177.300 0.012 0.000 1.238 147 P CA 0.019 63.127 63.100 0.012 0.000 0.794 147 P CB 0.785 32.492 31.700 0.012 0.000 0.959 148 R N -0.350 120.157 120.500 0.012 0.000 0.578 148 R HA -0.166 4.179 4.340 0.009 0.000 0.048 148 R C 0.718 177.025 176.300 0.011 0.000 0.480 148 R CA 1.513 57.619 56.100 0.010 0.000 2.166 148 R CB 0.550 30.856 30.300 0.009 0.000 0.498 148 R HN -0.196 8.081 8.270 0.012 0.000 0.803 149 Q N -1.648 118.159 119.800 0.011 0.000 2.500 149 Q HA -0.072 4.275 4.340 0.011 0.000 0.215 149 Q C 0.201 176.209 176.000 0.014 0.000 1.062 149 Q CA 0.206 56.016 55.803 0.012 0.000 0.996 149 Q CB 0.469 29.213 28.738 0.010 0.000 1.239 149 Q HN 0.082 8.358 8.270 0.010 0.000 0.578 150 E N -0.243 119.966 120.200 0.015 0.000 2.710 150 E HA -0.266 4.095 4.350 0.018 0.000 0.299 150 E C -1.344 175.266 176.600 0.016 0.000 1.132 150 E CA 0.735 57.145 56.400 0.016 0.000 1.220 150 E CB -2.662 27.048 29.700 0.017 0.000 1.058 150 E HN 0.307 8.675 8.360 0.014 0.000 0.472 151 E N -3.238 116.971 120.200 0.016 0.000 2.552 151 E HA 0.059 4.419 4.350 0.017 0.000 0.297 151 E C -1.348 175.262 176.600 0.016 0.000 1.038 151 E CA -1.053 55.356 56.400 0.016 0.000 0.856 151 E CB 2.333 32.042 29.700 0.015 0.000 1.222 151 E HN 0.328 8.652 8.360 0.016 0.045 0.422 152 c N 3.862 122.472 118.600 0.017 0.000 2.681 152 c HA -0.123 4.458 4.570 0.017 0.000 0.396 152 c C 0.346 174.447 174.090 0.019 0.000 1.363 152 c CA 2.473 58.813 56.329 0.018 0.000 1.366 152 c CB -2.817 39.704 42.510 0.017 0.000 2.251 152 c HN 0.677 8.918 8.230 0.017 0.000 0.619 153 T N 3.801 118.366 114.554 0.018 0.000 4.200 153 T HA -0.015 4.347 4.350 0.021 0.000 0.210 153 T C -1.691 173.018 174.700 0.016 0.000 0.898 153 T CA -0.259 61.851 62.100 0.018 0.000 1.549 153 T CB 0.117 68.995 68.868 0.016 0.000 0.757 153 T HN 0.019 8.269 8.240 0.017 0.000 0.613 154 V N 3.879 123.804 119.914 0.017 0.000 2.715 154 V HA -0.040 4.173 4.120 0.014 -0.085 0.299 154 V C 0.080 176.182 176.094 0.012 0.000 1.054 154 V CA 0.293 62.603 62.300 0.016 0.000 1.077 154 V CB 1.227 33.061 31.823 0.019 0.000 0.972 154 V HN -0.268 7.935 8.190 0.020 0.000 0.484 155 D N 6.572 126.977 120.400 0.009 0.000 2.174 155 D HA -0.176 4.466 4.640 0.003 0.000 0.245 155 D C -0.680 175.622 176.300 0.003 0.000 1.301 155 D CA 0.905 54.908 54.000 0.005 0.000 0.959 155 D CB 0.154 40.956 40.800 0.003 0.000 1.231 155 D HN -0.056 8.320 8.370 0.010 0.000 0.535 156 E N -3.206 116.992 120.200 -0.003 0.000 7.315 156 E HA -0.432 3.910 4.350 -0.013 0.000 0.457 156 E C -0.837 175.754 176.600 -0.015 0.000 0.326 156 E CA 0.104 56.499 56.400 -0.009 0.000 0.669 156 E CB 0.312 30.009 29.700 -0.005 0.000 0.936 156 E HN -0.014 8.344 8.360 -0.004 0.000 0.352 157 V N 0.000 119.896 119.914 -0.030 0.000 2.409 157 V HA 0.000 4.084 4.120 -0.061 0.000 0.244 157 V CA 0.000 62.270 62.300 -0.051 0.000 1.235 157 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 157 V HN 0.000 8.172 8.190 -0.030 0.000 0.556