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 2d9f_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEEW LDILGNGLLR KKTLVPGPPG SSRPVKGQVV TVHLQTSLEN DATA SEQUENCE GTRVQEEPEL VFTLGDCDVI QALDLSVPLM DVGETAMVTA DSKYCYGPQG DATA SEQUENCE SRSPYIPPHA ALCLEVTLKT AVDRPDLEMS GPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.971 116.672 115.700 0.001 0.000 2.571 2 S HA 0.413 4.883 4.470 0.001 0.000 0.284 2 S C 0.460 175.060 174.600 0.000 0.000 1.128 2 S CA -0.256 57.945 58.200 0.001 0.000 0.970 2 S CB 1.516 64.717 63.200 0.001 0.000 1.039 2 S HN 0.052 8.362 8.310 0.001 0.000 0.485 3 S N 3.941 119.641 115.700 -0.000 0.000 2.327 3 S HA 0.100 4.569 4.470 -0.001 0.000 0.213 3 S C 0.962 175.562 174.600 -0.001 0.000 1.032 3 S CA 0.641 58.841 58.200 -0.001 0.000 0.960 3 S CB 0.586 63.785 63.200 -0.002 0.000 0.900 3 S HN 0.588 8.899 8.310 0.000 0.000 0.469 4 G N 1.729 110.528 108.800 -0.001 0.000 2.070 4 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.076 4 G HA3 -0.128 3.830 3.960 -0.002 0.000 0.076 4 G C -1.607 173.292 174.900 -0.001 0.000 0.735 4 G CA -0.468 44.632 45.100 -0.001 0.000 1.158 4 G HN -0.423 7.866 8.290 -0.001 0.000 0.393 5 S N 4.343 120.041 115.700 -0.003 0.000 2.430 5 S HA 0.107 4.576 4.470 -0.002 0.000 0.282 5 S C -0.632 173.966 174.600 -0.003 0.000 1.186 5 S CA 0.324 58.522 58.200 -0.003 0.000 1.060 5 S CB 0.391 63.587 63.200 -0.006 0.000 0.966 5 S HN 0.001 8.308 8.310 -0.004 0.000 0.501 6 S N 5.850 121.550 115.700 0.000 0.000 2.464 6 S HA 0.140 4.610 4.470 -0.000 0.000 0.313 6 S C 0.262 174.864 174.600 0.003 0.000 1.078 6 S CA -0.397 57.804 58.200 0.002 0.000 1.096 6 S CB 0.182 63.386 63.200 0.005 0.000 1.032 6 S HN 0.225 8.536 8.310 0.001 0.000 0.498 7 G N 4.145 112.944 108.800 -0.002 0.000 4.519 7 G HA2 0.270 4.234 3.960 0.006 0.000 0.336 7 G HA3 0.270 4.222 3.960 -0.014 0.000 0.336 7 G C -0.335 174.561 174.900 -0.008 0.000 1.491 7 G CA 0.186 45.284 45.100 -0.004 0.000 1.008 7 G HN 0.207 8.493 8.290 -0.006 0.000 0.515 8 E N 0.847 121.051 120.200 0.006 0.000 2.158 8 E HA -0.036 4.313 4.350 -0.003 0.000 0.191 8 E C -0.121 176.489 176.600 0.018 0.000 0.982 8 E CA 1.210 57.615 56.400 0.008 0.000 0.823 8 E CB 0.308 30.019 29.700 0.017 0.000 0.766 8 E HN 0.567 8.936 8.360 0.014 0.000 0.468 9 E N -1.524 118.703 120.200 0.045 0.000 2.428 9 E HA 0.097 4.490 4.350 0.072 0.000 0.259 9 E C -1.339 175.331 176.600 0.117 0.000 0.930 9 E CA -1.434 55.028 56.400 0.102 0.000 0.823 9 E CB 1.259 31.058 29.700 0.166 0.000 1.403 9 E HN -0.440 7.947 8.360 0.045 0.000 0.415 10 W N -1.269 120.026 121.300 -0.007 0.000 2.388 10 W HA -0.292 4.362 4.660 -0.010 0.000 0.349 10 W C 0.453 176.964 176.519 -0.013 0.000 1.254 10 W CA 1.056 58.395 57.345 -0.010 0.000 1.380 10 W CB 0.370 29.823 29.460 -0.011 0.000 1.224 10 W HN 0.002 8.542 8.180 0.601 0.000 0.613 11 L N 0.488 121.839 121.223 0.213 0.000 2.289 11 L HA 0.340 4.731 4.340 0.086 0.000 0.285 11 L C -0.921 176.015 176.870 0.110 0.000 1.049 11 L CA -0.520 54.388 54.840 0.113 0.000 0.804 11 L CB 1.691 43.783 42.059 0.055 0.000 1.195 11 L HN 0.127 8.500 8.230 0.239 0.000 0.428 12 D N 6.973 127.412 120.400 0.065 0.000 2.374 12 D HA 0.090 4.746 4.640 0.026 0.000 0.240 12 D C 0.124 176.427 176.300 0.005 0.000 1.229 12 D CA 0.773 54.790 54.000 0.029 0.000 0.895 12 D CB -0.699 40.112 40.800 0.019 0.000 1.046 12 D HN 0.347 8.751 8.370 0.057 0.000 0.498 13 I N 4.642 125.204 120.570 -0.013 0.000 2.202 13 I HA -0.365 3.798 4.170 -0.011 0.000 0.242 13 I C 1.051 177.141 176.117 -0.045 0.000 1.091 13 I CA 3.130 64.412 61.300 -0.030 0.000 1.368 13 I CB 0.284 38.254 38.000 -0.051 0.000 1.058 13 I HN -0.198 8.003 8.210 -0.014 0.000 0.410 14 L N -2.883 118.295 121.223 -0.075 0.000 2.354 14 L HA -0.050 4.263 4.340 -0.045 0.000 0.212 14 L C 0.820 177.674 176.870 -0.027 0.000 1.091 14 L CA 0.598 55.401 54.840 -0.062 0.000 0.828 14 L CB 0.711 42.705 42.059 -0.109 0.000 0.973 14 L HN -0.347 7.823 8.230 -0.101 0.000 0.461 15 G N -1.812 106.973 108.800 -0.024 0.000 2.313 15 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.215 15 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.215 15 G C -0.425 174.474 174.900 -0.001 0.000 1.023 15 G CA 0.067 45.163 45.100 -0.005 0.000 0.626 15 G HN 0.205 8.473 8.290 -0.036 0.000 0.503 16 N N 0.734 119.433 118.700 -0.001 0.000 2.058 16 N HA -0.170 4.579 4.740 0.016 0.000 0.191 16 N C 0.881 176.393 175.510 0.004 0.000 1.037 16 N CA 1.185 54.242 53.050 0.013 0.000 0.848 16 N CB -0.079 38.432 38.487 0.040 0.000 1.021 16 N HN 0.091 8.387 8.380 -0.008 0.079 0.422 17 G N -3.160 105.631 108.800 -0.015 0.000 2.624 17 G HA2 -0.207 3.926 3.960 -0.023 0.000 0.190 17 G HA3 -0.207 3.744 3.960 -0.015 0.000 0.190 17 G C -0.464 174.406 174.900 -0.049 0.000 1.008 17 G CA -0.178 44.907 45.100 -0.025 0.000 0.731 17 G HN 0.117 8.387 8.290 -0.033 0.000 0.478 18 L N -0.120 121.085 121.223 -0.030 0.000 1.937 18 L HA -0.070 4.271 4.340 0.002 0.000 0.213 18 L C 1.369 178.162 176.870 -0.128 0.000 1.077 18 L CA 1.615 56.447 54.840 -0.013 0.000 0.758 18 L CB -0.669 41.504 42.059 0.190 0.000 0.888 18 L HN -0.132 8.097 8.230 -0.003 0.000 0.433 19 L N -2.433 118.610 121.223 -0.299 0.000 2.385 19 L HA 0.018 4.333 4.340 -0.228 -0.112 0.281 19 L C -1.652 175.129 176.870 -0.148 0.000 1.106 19 L CA -0.213 54.445 54.840 -0.303 0.000 0.856 19 L CB -0.237 41.502 42.059 -0.534 0.000 1.186 19 L HN -0.208 7.777 8.230 -0.409 0.000 0.453 20 R N 5.239 125.693 120.500 -0.077 0.000 2.939 20 R HA 0.878 5.422 4.340 0.067 -0.164 0.254 20 R C -0.977 175.463 176.300 0.234 0.000 1.123 20 R CA -2.039 54.102 56.100 0.067 0.000 1.020 20 R CB 4.291 34.601 30.300 0.017 0.000 1.206 20 R HN -0.129 7.964 8.270 -0.108 0.112 0.491 21 K N -0.432 120.208 120.400 0.400 0.000 2.498 21 K HA 0.726 5.484 4.320 0.370 -0.216 0.254 21 K C -2.286 174.422 176.600 0.181 0.000 0.933 21 K CA -1.201 55.279 56.287 0.322 0.000 0.806 21 K CB 4.347 36.921 32.500 0.124 0.000 1.301 21 K HN 0.079 8.569 8.250 0.400 0.000 0.432 22 K N 5.956 126.290 120.400 -0.110 0.000 2.640 22 K HA 0.318 4.308 4.320 -0.550 0.000 0.245 22 K C -1.432 174.983 176.600 -0.308 0.000 0.962 22 K CA -0.792 55.135 56.287 -0.600 0.000 0.896 22 K CB 2.725 34.196 32.500 -1.716 0.000 1.147 22 K HN 0.830 9.009 8.250 0.068 0.111 0.445 23 T N 10.477 124.901 114.554 -0.217 0.000 2.754 23 T HA -0.152 4.143 4.350 -0.092 0.000 0.282 23 T C -0.128 174.486 174.700 -0.142 0.000 0.923 23 T CA 2.522 64.542 62.100 -0.133 0.000 1.164 23 T CB -0.813 67.997 68.868 -0.097 0.000 0.873 23 T HN 0.556 8.664 8.240 -0.220 0.000 0.537 24 L N 7.618 128.775 121.223 -0.110 0.000 2.095 24 L HA -0.079 4.189 4.340 -0.119 0.000 0.204 24 L C -0.016 176.814 176.870 -0.068 0.000 1.080 24 L CA 1.942 56.726 54.840 -0.093 0.000 0.759 24 L CB 0.877 42.898 42.059 -0.064 0.000 0.914 24 L HN 0.614 8.793 8.230 -0.086 0.000 0.439 25 V N -3.331 116.552 119.914 -0.052 0.000 2.532 25 V HA 0.336 4.431 4.120 -0.042 0.000 0.294 25 V C -2.414 173.660 176.094 -0.033 0.000 1.036 25 V CA -2.674 59.602 62.300 -0.039 0.000 0.876 25 V CB 3.351 35.156 31.823 -0.030 0.000 1.012 25 V HN -0.129 7.922 8.190 -0.049 0.110 0.432 26 P HA 0.046 4.636 4.420 -0.027 -0.186 0.272 26 P C 0.014 177.303 177.300 -0.019 0.000 1.230 26 P CA -1.053 62.031 63.100 -0.027 0.000 0.788 26 P CB 0.747 32.430 31.700 -0.029 0.000 0.949 27 G N -0.553 108.238 108.800 -0.015 0.000 2.531 27 G HA2 0.301 4.254 3.960 -0.011 0.000 0.313 27 G HA3 0.301 4.255 3.960 -0.009 0.000 0.313 27 G C -1.778 173.115 174.900 -0.011 0.000 1.238 27 G CA -1.890 43.204 45.100 -0.011 0.000 0.994 27 G HN -0.120 8.161 8.290 -0.015 0.000 0.493 28 P HA 0.293 4.708 4.420 -0.009 0.000 0.273 28 P C -1.224 176.072 177.300 -0.008 0.000 1.250 28 P CA -1.639 61.456 63.100 -0.008 0.000 0.793 28 P CB -0.631 31.065 31.700 -0.007 0.000 1.011 29 P HA -0.072 4.343 4.420 -0.007 0.000 0.226 29 P C 0.431 177.727 177.300 -0.006 0.000 1.153 29 P CA 1.082 64.178 63.100 -0.007 0.000 0.777 29 P CB 0.202 31.898 31.700 -0.007 0.000 0.794 30 G N -2.314 106.483 108.800 -0.006 0.000 2.453 30 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.215 30 G HA3 -0.070 3.887 3.960 -0.005 0.000 0.215 30 G C -0.135 174.762 174.900 -0.005 0.000 1.147 30 G CA -0.073 45.023 45.100 -0.005 0.000 0.802 30 G HN -0.092 8.148 8.290 -0.006 0.046 0.535 31 S N 0.345 116.042 115.700 -0.006 0.000 2.598 31 S HA -0.032 4.434 4.470 -0.006 0.000 0.256 31 S C -1.092 173.506 174.600 -0.005 0.000 1.350 31 S CA 0.392 58.589 58.200 -0.005 0.000 0.984 31 S CB 0.976 64.173 63.200 -0.006 0.000 0.930 31 S HN -0.729 7.577 8.310 -0.006 0.000 0.577 32 S N -2.657 113.041 115.700 -0.004 0.000 2.615 32 S HA 0.004 4.643 4.470 -0.002 -0.170 0.268 32 S C -0.844 173.755 174.600 -0.000 0.000 1.146 32 S CA -0.569 57.630 58.200 -0.002 0.000 0.818 32 S CB 1.447 64.646 63.200 -0.002 0.000 1.111 32 S HN -0.250 8.057 8.310 -0.004 0.000 0.465 33 R N 2.473 122.974 120.500 0.002 0.000 2.537 33 R HA 0.236 4.581 4.340 0.008 0.000 0.280 33 R C -1.229 175.074 176.300 0.006 0.000 1.058 33 R CA -1.568 54.536 56.100 0.007 0.000 1.057 33 R CB -1.392 28.913 30.300 0.010 0.000 0.973 33 R HN 0.121 8.414 8.270 0.002 -0.022 0.438 34 P HA 0.063 4.481 4.420 -0.004 0.000 0.288 34 P C -1.385 175.921 177.300 0.010 0.000 1.291 34 P CA -0.693 62.408 63.100 0.003 0.000 0.766 34 P CB 1.057 32.755 31.700 -0.003 0.000 1.242 35 V N -1.302 118.617 119.914 0.008 0.000 2.815 35 V HA 0.250 4.381 4.120 0.017 0.000 0.314 35 V C -1.143 174.968 176.094 0.028 0.000 1.064 35 V CA -2.081 60.228 62.300 0.015 0.000 0.952 35 V CB 2.750 34.578 31.823 0.008 0.000 1.020 35 V HN -0.236 7.954 8.190 -0.000 0.000 0.439 36 K N 6.790 127.210 120.400 0.035 0.000 2.310 36 K HA -0.058 4.306 4.320 0.073 0.000 0.290 36 K C -0.061 176.564 176.600 0.043 0.000 1.077 36 K CA 0.814 57.131 56.287 0.050 0.000 0.922 36 K CB -0.487 32.040 32.500 0.044 0.000 1.057 36 K HN 0.322 8.589 8.250 0.028 0.000 0.479 37 G N 4.330 113.162 108.800 0.054 0.000 2.198 37 G HA2 -0.214 3.852 3.960 0.052 0.000 0.156 37 G HA3 -0.214 3.764 3.960 0.031 0.000 0.156 37 G C -0.991 173.925 174.900 0.027 0.000 1.012 37 G CA -0.329 44.796 45.100 0.042 0.000 0.692 37 G HN -0.190 8.083 8.290 0.075 0.063 0.492 38 Q N -1.101 118.709 119.800 0.016 0.000 2.418 38 Q HA 0.295 4.629 4.340 -0.010 0.000 0.276 38 Q C -1.510 174.459 176.000 -0.052 0.000 1.081 38 Q CA -2.121 53.673 55.803 -0.015 0.000 0.864 38 Q CB 3.720 32.444 28.738 -0.023 0.000 1.384 38 Q HN -0.700 7.585 8.270 0.026 0.000 0.467 39 V N 1.911 121.778 119.914 -0.077 0.000 2.405 39 V HA 0.052 4.254 4.120 -0.154 -0.174 0.264 39 V C -0.774 175.191 176.094 -0.214 0.000 1.048 39 V CA 0.407 62.625 62.300 -0.136 0.000 0.966 39 V CB -0.511 31.256 31.823 -0.092 0.000 1.015 39 V HN 0.300 8.455 8.190 -0.057 0.000 0.477 40 V N 5.117 124.782 119.914 -0.415 0.000 2.398 40 V HA 0.477 4.436 4.120 -0.268 0.000 0.286 40 V C -0.690 175.108 176.094 -0.493 0.000 1.026 40 V CA -2.018 60.007 62.300 -0.459 0.000 0.868 40 V CB 1.538 33.024 31.823 -0.561 0.000 0.982 40 V HN 0.363 8.215 8.190 -0.562 0.000 0.443 41 T N 8.360 122.761 114.554 -0.255 0.000 2.772 41 T HA 0.935 5.413 4.350 -0.193 -0.244 0.288 41 T C -0.407 174.241 174.700 -0.087 0.000 0.994 41 T CA -0.901 61.100 62.100 -0.165 0.000 0.951 41 T CB 0.238 69.045 68.868 -0.102 0.000 0.933 41 T HN 0.195 8.321 8.240 -0.190 0.000 0.447 42 V N 0.855 120.748 119.914 -0.036 0.000 3.119 42 V HA 0.924 5.204 4.120 0.047 -0.132 0.311 42 V C -2.649 173.508 176.094 0.104 0.000 1.259 42 V CA -3.713 58.618 62.300 0.052 0.000 1.067 42 V CB 4.140 36.020 31.823 0.094 0.000 1.123 42 V HN 0.643 8.806 8.190 -0.044 0.000 0.463 43 H N 2.343 121.438 119.070 0.042 0.000 2.718 43 H HA 0.504 5.229 4.556 0.044 -0.142 0.295 43 H C -1.213 174.150 175.328 0.057 0.000 1.051 43 H CA -2.361 53.713 56.048 0.044 0.000 1.260 43 H CB 1.802 31.583 29.762 0.032 0.000 1.403 43 H HN -0.333 8.069 8.280 0.204 0.000 0.488 44 L N 6.817 128.223 121.223 0.306 0.000 2.295 44 L HA 0.556 5.216 4.340 0.187 -0.208 0.285 44 L C -2.207 174.810 176.870 0.245 0.000 1.035 44 L CA -1.803 53.171 54.840 0.223 0.000 0.806 44 L CB 2.696 44.844 42.059 0.148 0.000 1.214 44 L HN -0.374 7.979 8.230 0.206 0.000 0.426 45 Q N 5.000 124.905 119.800 0.175 0.000 2.303 45 Q HA 0.361 4.800 4.340 0.165 0.000 0.267 45 Q C -0.928 175.139 176.000 0.111 0.000 1.011 45 Q CA -1.202 54.689 55.803 0.146 0.000 0.740 45 Q CB 3.320 32.123 28.738 0.108 0.000 1.250 45 Q HN 0.208 8.560 8.270 0.137 0.000 0.458 46 T N 8.878 123.502 114.554 0.117 0.000 2.817 46 T HA 0.152 4.682 4.350 0.114 -0.111 0.293 46 T C -0.906 173.844 174.700 0.084 0.000 0.964 46 T CA 0.940 63.110 62.100 0.116 0.000 1.085 46 T CB 0.649 69.615 68.868 0.163 0.000 0.921 46 T HN -0.021 8.294 8.240 0.125 0.000 0.502 47 S N 5.229 120.971 115.700 0.070 0.000 2.543 47 S HA 0.290 4.926 4.470 0.044 -0.139 0.271 47 S C -1.694 172.929 174.600 0.038 0.000 1.148 47 S CA -1.019 57.211 58.200 0.049 0.000 0.914 47 S CB 2.423 65.651 63.200 0.047 0.000 1.096 47 S HN 0.120 8.476 8.310 0.076 0.000 0.471 48 L N 3.628 124.867 121.223 0.027 0.000 2.483 48 L HA -0.124 4.226 4.340 0.016 0.000 0.276 48 L C 1.986 178.867 176.870 0.018 0.000 1.213 48 L CA 0.614 55.465 54.840 0.018 0.000 0.843 48 L CB -0.511 41.556 42.059 0.014 0.000 1.107 48 L HN 0.038 8.163 8.230 0.025 0.121 0.487 49 E N 3.357 123.564 120.200 0.011 0.000 2.233 49 E HA -0.458 3.894 4.350 0.003 0.000 0.199 49 E C 0.030 176.636 176.600 0.010 0.000 1.004 49 E CA 2.795 59.197 56.400 0.005 0.000 0.819 49 E CB 0.296 29.994 29.700 -0.004 0.000 0.738 49 E HN 0.552 8.918 8.360 0.010 0.000 0.478 50 N N -2.887 115.820 118.700 0.012 0.000 2.173 50 N HA -0.120 4.627 4.740 0.012 0.000 0.184 50 N C -0.037 175.483 175.510 0.017 0.000 1.025 50 N CA 0.638 53.696 53.050 0.013 0.000 0.852 50 N CB 0.395 38.889 38.487 0.012 0.000 0.998 50 N HN -0.299 8.050 8.380 0.012 0.038 0.427 51 G N -1.935 106.877 108.800 0.019 0.000 2.321 51 G HA2 -0.166 3.810 3.960 0.026 0.000 0.219 51 G HA3 -0.166 3.807 3.960 0.021 0.000 0.219 51 G C -1.379 173.534 174.900 0.022 0.000 1.057 51 G CA -0.364 44.749 45.100 0.022 0.000 0.849 51 G HN -0.626 7.599 8.290 0.018 0.076 0.520 52 T N 3.227 117.793 114.554 0.021 0.000 3.145 52 T HA -0.001 4.362 4.350 0.020 0.000 0.348 52 T C -0.218 174.497 174.700 0.025 0.000 1.299 52 T CA -0.430 61.682 62.100 0.021 0.000 1.037 52 T CB -0.173 68.705 68.868 0.017 0.000 1.122 52 T HN -0.589 7.665 8.240 0.020 -0.002 0.600 53 R N 7.874 128.392 120.500 0.030 0.000 2.488 53 R HA -0.328 4.195 4.340 0.044 -0.157 0.317 53 R C -0.129 176.193 176.300 0.037 0.000 0.941 53 R CA 1.526 57.649 56.100 0.039 0.000 1.076 53 R CB -0.639 29.686 30.300 0.043 0.000 0.917 53 R HN 0.533 8.820 8.270 0.029 0.000 0.407 54 V N 6.932 126.869 119.914 0.038 0.000 2.535 54 V HA -0.228 3.905 4.120 0.022 0.000 0.246 54 V C -0.281 175.840 176.094 0.045 0.000 1.045 54 V CA 2.042 64.359 62.300 0.028 0.000 1.058 54 V CB 0.821 32.643 31.823 -0.001 0.000 0.689 54 V HN 0.205 8.321 8.190 0.045 0.102 0.461 55 Q N -2.959 116.882 119.800 0.068 0.000 2.590 55 Q HA 0.264 4.642 4.340 0.064 0.000 0.295 55 Q C -2.347 173.707 176.000 0.091 0.000 0.973 55 Q CA -1.180 54.670 55.803 0.078 0.000 0.768 55 Q CB 3.349 32.145 28.738 0.097 0.000 1.479 55 Q HN -0.705 7.609 8.270 0.074 0.000 0.419 56 E N 1.412 121.665 120.200 0.088 0.000 2.361 56 E HA 0.154 4.592 4.350 0.148 0.000 0.270 56 E C -1.706 174.936 176.600 0.070 0.000 0.911 56 E CA 0.059 56.527 56.400 0.113 0.000 0.818 56 E CB 1.970 31.741 29.700 0.117 0.000 1.332 56 E HN 0.302 8.706 8.360 0.073 0.000 0.402 57 E N 8.099 128.333 120.200 0.057 0.000 2.063 57 E HA 0.443 4.765 4.350 -0.047 0.000 0.265 57 E C -1.229 175.187 176.600 -0.308 0.000 0.919 57 E CA -3.916 52.456 56.400 -0.047 0.000 0.756 57 E CB 1.330 31.036 29.700 0.011 0.000 1.120 57 E HN -0.056 8.377 8.360 0.122 0.000 0.414 58 P HA -0.107 3.109 4.420 -2.006 0.000 0.215 58 P C -0.672 176.353 177.300 -0.458 0.000 1.157 58 P CA 1.505 64.127 63.100 -0.797 0.000 0.859 58 P CB 0.316 31.826 31.700 -0.317 0.000 0.786 59 E N -0.886 119.184 120.200 -0.215 0.000 2.731 59 E HA 0.065 4.348 4.350 -0.112 0.000 0.220 59 E C -1.438 175.121 176.600 -0.069 0.000 1.087 59 E CA -1.389 54.942 56.400 -0.115 0.000 1.020 59 E CB -0.642 29.014 29.700 -0.074 0.000 1.339 59 E HN -0.321 7.932 8.360 -0.178 0.000 0.444 60 L N 5.917 127.110 121.223 -0.050 0.000 2.281 60 L HA 0.255 4.737 4.340 0.024 -0.128 0.285 60 L C -2.541 174.335 176.870 0.010 0.000 1.074 60 L CA -0.305 54.547 54.840 0.021 0.000 0.817 60 L CB 0.468 42.577 42.059 0.082 0.000 1.168 60 L HN 0.050 8.236 8.230 -0.072 0.000 0.434 61 V N 7.788 127.714 119.914 0.020 0.000 2.769 61 V HA 0.863 5.078 4.120 -0.200 -0.216 0.312 61 V C -1.271 174.859 176.094 0.061 0.000 1.061 61 V CA -3.118 59.145 62.300 -0.062 0.000 0.931 61 V CB 3.257 35.043 31.823 -0.062 0.000 1.010 61 V HN 0.002 8.220 8.190 0.047 0.000 0.433 62 F N 3.223 123.170 119.950 -0.006 0.000 2.807 62 F HA 0.431 4.954 4.527 -0.007 0.000 0.316 62 F C -2.613 173.185 175.800 -0.005 0.000 1.162 62 F CA -1.803 56.193 58.000 -0.007 0.000 0.910 62 F CB 1.592 40.587 39.000 -0.009 0.000 1.314 62 F HN 0.032 8.032 8.300 -0.499 0.000 0.454 63 T N 3.815 118.601 114.554 0.387 0.000 3.005 63 T HA 0.184 4.780 4.350 0.106 -0.182 0.323 63 T C -0.656 174.266 174.700 0.369 0.000 1.131 63 T CA 0.291 62.535 62.100 0.240 0.000 0.977 63 T CB -0.021 68.922 68.868 0.125 0.000 1.055 63 T HN 0.315 8.781 8.240 0.376 0.000 0.562 64 L N 7.570 129.043 121.223 0.416 0.000 2.615 64 L HA -0.603 4.241 4.340 0.551 -0.173 0.284 64 L C 0.015 176.989 176.870 0.173 0.000 1.237 64 L CA 1.255 56.336 54.840 0.401 0.000 0.905 64 L CB 0.384 42.620 42.059 0.296 0.000 1.149 64 L HN -0.438 7.924 8.230 0.221 0.000 0.499 65 G N 4.522 113.387 108.800 0.108 0.000 2.159 65 G HA2 -0.398 3.584 3.960 0.037 0.000 0.227 65 G HA3 -0.398 3.596 3.960 0.056 0.000 0.227 65 G C -0.248 174.672 174.900 0.034 0.000 0.986 65 G CA 0.721 45.854 45.100 0.055 0.000 0.651 65 G HN 0.103 8.654 8.290 0.094 -0.204 0.523 66 D N -0.931 119.488 120.400 0.030 0.000 2.527 66 D HA 0.222 4.866 4.640 0.008 0.000 0.224 66 D C -0.147 176.135 176.300 -0.030 0.000 1.217 66 D CA -0.302 53.705 54.000 0.011 0.000 0.819 66 D CB 1.523 42.344 40.800 0.035 0.000 1.061 66 D HN -0.421 7.928 8.370 0.044 0.048 0.515 67 C N -0.815 118.441 119.300 -0.072 0.000 4.165 67 C HA -0.342 4.010 4.460 -0.181 0.000 0.299 67 C C -0.667 174.237 174.990 -0.143 0.000 1.445 67 C CA 0.891 59.834 59.018 -0.125 0.000 2.029 67 C CB -0.481 27.211 27.740 -0.079 0.000 1.288 67 C HN -0.151 8.042 8.230 -0.061 0.000 0.752 68 D N -2.445 117.865 120.400 -0.150 0.000 2.371 68 D HA -0.013 4.587 4.640 -0.067 0.000 0.221 68 D C -0.473 175.722 176.300 -0.175 0.000 0.986 68 D CA 1.523 55.462 54.000 -0.102 0.000 0.899 68 D CB 0.504 41.310 40.800 0.010 0.000 0.902 68 D HN 0.244 8.509 8.370 -0.144 0.018 0.530 69 V N -8.137 111.574 119.914 -0.338 0.000 3.156 69 V HA 0.196 4.182 4.120 -0.222 0.000 0.311 69 V C -0.781 175.138 176.094 -0.291 0.000 1.208 69 V CA -3.113 58.982 62.300 -0.342 0.000 1.063 69 V CB 2.287 33.779 31.823 -0.552 0.000 1.098 69 V HN -0.758 7.111 8.190 -0.402 0.079 0.452 70 I N -2.153 118.263 120.570 -0.255 0.000 3.055 70 I HA -0.284 3.737 4.170 -0.247 0.000 0.308 70 I C 1.572 177.591 176.117 -0.164 0.000 1.224 70 I CA -0.279 60.888 61.300 -0.221 0.000 1.443 70 I CB -0.809 37.072 38.000 -0.198 0.000 1.318 70 I HN -0.039 8.029 8.210 -0.237 0.000 0.577 71 Q N 5.295 125.041 119.800 -0.090 0.000 2.369 71 Q HA -0.237 4.066 4.340 -0.063 0.000 0.206 71 Q C 0.937 176.920 176.000 -0.027 0.000 0.963 71 Q CA 2.950 58.739 55.803 -0.024 0.000 0.894 71 Q CB 0.026 28.824 28.738 0.100 0.000 0.965 71 Q HN 0.078 8.297 8.270 -0.086 0.000 0.475 72 A N -3.064 119.737 122.820 -0.033 0.000 2.238 72 A HA 0.085 4.359 4.320 -0.076 0.000 0.210 72 A C 0.033 177.596 177.584 -0.034 0.000 1.179 72 A CA 1.294 53.305 52.037 -0.043 0.000 0.827 72 A CB 0.082 19.073 19.000 -0.015 0.000 0.856 72 A HN 0.021 8.095 8.150 -0.038 0.052 0.488 73 L N -1.509 119.678 121.223 -0.061 0.000 2.433 73 L HA 0.280 4.627 4.340 0.012 0.000 0.200 73 L C 0.811 177.641 176.870 -0.067 0.000 1.059 73 L CA 2.308 57.123 54.840 -0.041 0.000 0.835 73 L CB 1.171 43.197 42.059 -0.054 0.000 1.076 73 L HN -0.624 7.368 8.230 -0.094 0.182 0.481 74 D N -0.937 119.345 120.400 -0.196 0.000 2.219 74 D HA -0.206 4.295 4.640 -0.232 0.000 0.205 74 D C 1.132 177.396 176.300 -0.059 0.000 0.970 74 D CA 3.326 57.193 54.000 -0.222 0.000 0.851 74 D CB 0.421 41.016 40.800 -0.343 0.000 0.943 74 D HN -0.140 8.096 8.370 -0.223 0.000 0.488 75 L N -3.768 117.424 121.223 -0.051 0.000 2.592 75 L HA 0.022 4.353 4.340 -0.015 0.000 0.227 75 L C 0.484 177.351 176.870 -0.005 0.000 1.127 75 L CA 0.567 55.391 54.840 -0.026 0.000 0.884 75 L CB -0.234 41.797 42.059 -0.046 0.000 1.065 75 L HN -0.499 7.655 8.230 -0.070 0.033 0.457 76 S N -1.305 114.402 115.700 0.012 0.000 2.527 76 S HA -0.026 4.458 4.470 0.023 0.000 0.227 76 S C 2.077 176.712 174.600 0.058 0.000 1.059 76 S CA 1.567 59.786 58.200 0.032 0.000 0.919 76 S CB 1.782 65.005 63.200 0.038 0.000 0.805 76 S HN -0.449 7.664 8.310 0.007 0.201 0.500 77 V N 5.608 125.579 119.914 0.096 0.000 2.231 77 V HA -0.231 3.961 4.120 0.120 0.000 0.250 77 V C -1.080 175.067 176.094 0.089 0.000 1.058 77 V CA 5.146 67.526 62.300 0.134 0.000 1.022 77 V CB -2.433 29.559 31.823 0.281 0.000 0.640 77 V HN 0.454 8.700 8.190 0.093 0.000 0.445 78 P HA -0.043 4.408 4.420 0.051 0.000 0.239 78 P C -1.079 176.242 177.300 0.034 0.000 1.184 78 P CA 1.249 64.381 63.100 0.054 0.000 0.760 78 P CB -0.762 30.970 31.700 0.052 0.000 0.884 79 L N -3.432 117.812 121.223 0.034 0.000 2.857 79 L HA 0.278 4.628 4.340 0.017 0.000 0.249 79 L C -1.539 175.342 176.870 0.019 0.000 1.172 79 L CA -1.222 53.631 54.840 0.022 0.000 0.980 79 L CB -0.522 41.548 42.059 0.019 0.000 1.299 79 L HN -0.140 7.864 8.230 0.044 0.252 0.535 80 M N -4.308 115.306 119.600 0.023 0.000 2.378 80 M HA 0.558 5.155 4.480 0.008 -0.112 0.289 80 M C -1.624 174.684 176.300 0.013 0.000 1.136 80 M CA -1.383 53.927 55.300 0.016 0.000 0.917 80 M CB 3.844 36.457 32.600 0.022 0.000 1.669 80 M HN -0.475 7.761 8.290 0.030 0.071 0.461 81 D N 1.789 122.192 120.400 0.005 0.000 2.362 81 D HA 0.157 4.839 4.640 0.004 -0.040 0.242 81 D C -0.388 175.913 176.300 0.002 0.000 1.132 81 D CA 1.045 55.047 54.000 0.002 0.000 0.907 81 D CB 1.408 42.206 40.800 -0.002 0.000 1.195 81 D HN 0.064 8.573 8.370 0.001 -0.138 0.429 82 V N 1.271 121.185 119.914 -0.001 0.000 2.458 82 V HA -0.504 3.615 4.120 -0.002 0.000 0.287 82 V C 0.087 176.179 176.094 -0.003 0.000 1.009 82 V CA 1.889 64.187 62.300 -0.003 0.000 1.091 82 V CB -0.072 31.746 31.823 -0.008 0.000 0.960 82 V HN -0.423 7.766 8.190 -0.002 0.000 0.476 83 G N 7.451 116.251 108.800 0.000 0.000 2.168 83 G HA2 -0.321 3.676 3.960 0.002 0.000 0.197 83 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.197 83 G C -1.956 172.943 174.900 -0.002 0.000 0.997 83 G CA -0.316 44.783 45.100 -0.000 0.000 0.658 83 G HN 0.591 8.783 8.290 0.003 0.100 0.513 84 E N 1.908 122.108 120.200 -0.001 0.000 2.145 84 E HA 0.490 4.956 4.350 -0.010 -0.123 0.270 84 E C -0.993 175.606 176.600 -0.002 0.000 0.906 84 E CA -2.299 54.097 56.400 -0.006 0.000 0.761 84 E CB 2.190 31.885 29.700 -0.008 0.000 1.116 84 E HN -0.469 7.893 8.360 0.002 0.000 0.408 85 T N 9.631 124.179 114.554 -0.010 0.000 2.737 85 T HA 0.144 4.602 4.350 0.003 -0.106 0.296 85 T C -1.520 173.170 174.700 -0.017 0.000 0.922 85 T CA 1.721 63.816 62.100 -0.009 0.000 1.079 85 T CB 0.092 68.948 68.868 -0.019 0.000 0.892 85 T HN 0.515 8.668 8.240 -0.015 0.078 0.514 86 A N 8.334 131.153 122.820 -0.001 0.000 2.371 86 A HA 0.624 5.128 4.320 -0.037 -0.205 0.311 86 A C -2.656 174.946 177.584 0.032 0.000 1.068 86 A CA -1.886 50.149 52.037 -0.004 0.000 0.744 86 A CB 3.685 22.687 19.000 0.003 0.000 1.239 86 A HN 0.893 9.052 8.150 0.015 0.000 0.435 87 M N 2.906 122.531 119.600 0.042 0.000 2.444 87 M HA 0.529 5.166 4.480 0.115 -0.088 0.319 87 M C -1.596 174.854 176.300 0.249 0.000 1.183 87 M CA -0.899 54.485 55.300 0.140 0.000 1.032 87 M CB 3.778 36.490 32.600 0.187 0.000 1.569 87 M HN 0.762 8.920 8.290 -0.019 0.120 0.468 88 V N -3.269 116.789 119.914 0.240 0.000 2.733 88 V HA 0.861 5.351 4.120 0.289 -0.196 0.306 88 V C -1.719 174.434 176.094 0.098 0.000 1.084 88 V CA -2.194 60.224 62.300 0.197 0.000 0.905 88 V CB 3.535 35.415 31.823 0.096 0.000 1.010 88 V HN 1.064 9.368 8.190 0.191 0.000 0.424 89 T N 2.576 117.116 114.554 -0.023 0.000 2.934 89 T HA 0.476 4.782 4.350 -0.074 0.000 0.328 89 T C -0.914 173.703 174.700 -0.139 0.000 1.068 89 T CA -1.820 60.187 62.100 -0.156 0.000 1.018 89 T CB 0.743 69.348 68.868 -0.439 0.000 1.009 89 T HN -0.104 8.138 8.240 0.003 0.000 0.471 90 A N 5.322 128.111 122.820 -0.051 0.000 2.384 90 A HA 0.566 5.019 4.320 -0.052 -0.164 0.312 90 A C -2.062 175.579 177.584 0.096 0.000 1.113 90 A CA -2.026 50.009 52.037 -0.003 0.000 0.779 90 A CB 3.292 22.276 19.000 -0.027 0.000 1.307 90 A HN -0.086 8.055 8.150 -0.016 0.000 0.436 91 D N -0.708 119.806 120.400 0.191 0.000 2.400 91 D HA -0.122 4.573 4.640 0.092 0.000 0.238 91 D C 1.355 177.742 176.300 0.146 0.000 1.157 91 D CA -0.644 53.450 54.000 0.157 0.000 0.889 91 D CB 1.032 41.929 40.800 0.162 0.000 1.199 91 D HN 0.061 8.579 8.370 0.247 0.000 0.436 92 S N 6.831 122.584 115.700 0.088 0.000 2.399 92 S HA -0.411 4.124 4.470 0.107 0.000 0.235 92 S C 1.446 176.059 174.600 0.021 0.000 1.063 92 S CA 3.283 61.522 58.200 0.064 0.000 1.070 92 S CB -0.457 62.745 63.200 0.003 0.000 0.904 92 S HN 0.382 8.740 8.310 0.080 0.000 0.456 93 K N 1.607 121.979 120.400 -0.046 0.000 2.077 93 K HA -0.378 3.846 4.320 -0.160 0.000 0.213 93 K C 2.597 179.043 176.600 -0.257 0.000 1.051 93 K CA 2.652 58.817 56.287 -0.203 0.000 0.929 93 K CB -0.762 31.525 32.500 -0.355 0.000 0.715 93 K HN 0.015 8.627 8.250 -0.002 -0.362 0.451 94 Y N -2.775 117.515 120.300 -0.016 0.000 2.475 94 Y HA 0.062 4.583 4.550 -0.049 0.000 0.289 94 Y C 1.423 177.281 175.900 -0.071 0.000 1.121 94 Y CA 1.673 59.748 58.100 -0.042 0.000 1.257 94 Y CB -0.398 38.042 38.460 -0.035 0.000 1.026 94 Y HN 0.003 8.201 8.280 0.023 0.096 0.555 95 C N -1.660 117.695 119.300 0.092 0.000 2.863 95 C HA -0.210 4.223 4.460 -0.045 0.000 0.288 95 C C 0.894 175.778 174.990 -0.177 0.000 1.289 95 C CA 3.726 62.756 59.018 0.020 0.000 1.720 95 C CB 0.059 27.917 27.740 0.196 0.000 2.153 95 C HN -0.846 7.291 8.230 0.118 0.164 0.497 96 Y N -5.184 115.079 120.300 -0.062 0.000 2.572 96 Y HA 0.011 4.517 4.550 -0.074 0.000 0.274 96 Y C -0.076 175.755 175.900 -0.116 0.000 1.135 96 Y CA 0.472 58.517 58.100 -0.091 0.000 1.230 96 Y CB 3.373 41.760 38.460 -0.121 0.000 1.293 96 Y HN -0.045 8.265 8.280 0.210 0.095 0.501 97 G N -2.253 106.559 108.800 0.019 0.000 2.362 97 G HA2 -0.071 3.943 3.960 -0.105 0.000 0.656 97 G HA3 -0.071 3.846 3.960 -0.071 0.000 0.656 97 G C -2.701 172.107 174.900 -0.154 0.000 1.376 97 G CA -0.635 44.418 45.100 -0.078 0.000 0.971 97 G HN -0.546 7.676 8.290 0.050 0.098 0.636 98 P HA -0.041 3.932 4.420 -0.745 0.000 0.239 98 P C -1.187 175.901 177.300 -0.353 0.000 1.184 98 P CA 0.730 63.562 63.100 -0.446 0.000 0.760 98 P CB 0.331 31.885 31.700 -0.243 0.000 0.884 99 Q N -4.292 115.385 119.800 -0.204 0.000 2.396 99 Q HA -0.037 4.225 4.340 -0.131 0.000 0.220 99 Q C 0.539 176.437 176.000 -0.169 0.000 0.900 99 Q CA -0.018 55.699 55.803 -0.144 0.000 0.925 99 Q CB 1.056 29.743 28.738 -0.085 0.000 1.065 99 Q HN -0.418 7.639 8.270 -0.168 0.113 0.535 100 G N 0.327 108.998 108.800 -0.215 0.000 2.592 100 G HA2 -0.225 3.577 3.960 -0.391 0.000 0.684 100 G HA3 -0.225 3.471 3.960 -0.456 -0.010 0.684 100 G C -1.736 172.971 174.900 -0.322 0.000 1.291 100 G CA -0.713 44.171 45.100 -0.361 0.000 0.891 100 G HN -0.589 7.486 8.290 -0.182 0.106 0.544 101 S N -0.478 114.887 115.700 -0.559 0.000 2.766 101 S HA 0.355 4.772 4.470 -0.089 0.000 0.307 101 S C 0.212 174.681 174.600 -0.217 0.000 1.121 101 S CA -1.553 56.461 58.200 -0.311 0.000 0.980 101 S CB 1.339 64.270 63.200 -0.448 0.000 1.159 101 S HN -0.140 7.670 8.310 -0.950 -0.070 0.546 102 R N -0.214 120.276 120.500 -0.018 0.000 2.049 102 R HA 0.214 4.658 4.340 0.173 0.000 0.202 102 R C -0.692 175.676 176.300 0.115 0.000 1.306 102 R CA 0.535 56.690 56.100 0.091 0.000 1.107 102 R CB 0.850 31.191 30.300 0.069 0.000 0.996 102 R HN 0.313 8.590 8.270 0.011 0.000 0.469 103 S N -0.837 114.910 115.700 0.077 0.000 2.737 103 S HA 0.257 4.840 4.470 0.079 -0.065 0.269 103 S C -2.103 172.541 174.600 0.072 0.000 1.150 103 S CA -1.598 56.645 58.200 0.071 0.000 1.077 103 S CB 1.380 64.615 63.200 0.059 0.000 1.075 103 S HN -0.254 8.099 8.310 0.071 0.000 0.476 104 P HA 0.192 4.647 4.420 0.057 0.000 0.271 104 P C -2.262 175.034 177.300 -0.007 0.000 1.218 104 P CA -0.188 62.935 63.100 0.040 0.000 0.780 104 P CB 1.016 32.731 31.700 0.025 0.000 0.901 105 Y N 2.010 122.247 120.300 -0.106 0.000 2.307 105 Y HA -0.053 4.489 4.550 -0.149 -0.081 0.324 105 Y C -1.556 174.210 175.900 -0.224 0.000 1.238 105 Y CA -0.782 57.232 58.100 -0.144 0.000 1.280 105 Y CB 1.464 39.871 38.460 -0.088 0.000 1.248 105 Y HN 0.049 8.423 8.280 0.156 0.000 0.508 106 I N 0.618 120.614 120.570 -0.957 0.000 2.752 106 I HA 0.489 4.509 4.170 -0.251 0.000 0.295 106 I C -2.808 172.866 176.117 -0.739 0.000 1.219 106 I CA -4.262 56.648 61.300 -0.650 0.000 1.030 106 I CB 3.460 41.017 38.000 -0.738 0.000 1.259 106 I HN -0.314 7.040 8.210 -1.553 -0.076 0.423 107 P HA 0.335 4.715 4.420 -0.066 0.000 0.271 107 P C -1.735 175.461 177.300 -0.174 0.000 1.218 107 P CA -1.761 61.270 63.100 -0.115 0.000 0.780 107 P CB -0.710 31.006 31.700 0.027 0.000 0.901 108 P HA -0.087 4.298 4.420 -0.311 -0.152 0.272 108 P C -0.704 176.475 177.300 -0.201 0.000 1.230 108 P CA -0.179 62.744 63.100 -0.295 0.000 0.788 108 P CB 1.179 32.647 31.700 -0.386 0.000 0.949 109 H N -7.037 112.015 119.070 -0.031 0.000 2.781 109 H HA -0.474 4.070 4.556 -0.021 0.000 0.301 109 H C -1.058 174.261 175.328 -0.014 0.000 1.124 109 H CA 1.600 57.636 56.048 -0.021 0.000 1.154 109 H CB -2.965 26.786 29.762 -0.019 0.000 1.355 109 H HN 0.037 8.016 8.280 -0.502 0.000 0.385 110 A N -1.409 121.435 122.820 0.040 0.000 2.394 110 A HA 0.153 4.498 4.320 0.041 0.000 0.333 110 A C -1.843 175.756 177.584 0.024 0.000 1.397 110 A CA -1.677 50.375 52.037 0.025 0.000 0.884 110 A CB 0.221 19.218 19.000 -0.005 0.000 1.147 110 A HN -0.719 7.377 8.150 -0.018 0.044 0.505 111 A N 4.568 127.407 122.820 0.032 0.000 2.577 111 A HA -0.189 4.159 4.320 0.046 0.000 0.233 111 A C -1.031 176.569 177.584 0.027 0.000 1.076 111 A CA 0.688 52.742 52.037 0.028 0.000 0.767 111 A CB 0.766 19.767 19.000 0.001 0.000 1.017 111 A HN 0.182 8.352 8.150 0.034 0.000 0.511 112 L N -3.351 117.894 121.223 0.037 0.000 2.493 112 L HA 0.398 4.875 4.340 0.034 -0.116 0.265 112 L C -0.842 176.053 176.870 0.042 0.000 0.954 112 L CA -1.070 53.799 54.840 0.048 0.000 0.844 112 L CB 3.602 45.718 42.059 0.093 0.000 1.302 112 L HN -0.391 7.861 8.230 0.036 0.000 0.405 113 C N 4.080 123.403 119.300 0.039 0.000 2.464 113 C HA -0.050 4.427 4.460 0.030 0.000 0.370 113 C C -1.527 173.506 174.990 0.071 0.000 1.267 113 C CA 0.441 59.487 59.018 0.046 0.000 1.781 113 C CB 0.456 28.226 27.740 0.050 0.000 2.431 113 C HN 0.654 8.906 8.230 0.037 0.000 0.556 114 L N 6.759 128.030 121.223 0.080 0.000 2.333 114 L HA 0.681 5.340 4.340 0.088 -0.267 0.280 114 L C -1.525 175.402 176.870 0.095 0.000 1.004 114 L CA -1.794 53.098 54.840 0.087 0.000 0.820 114 L CB 2.242 44.348 42.059 0.079 0.000 1.247 114 L HN 0.405 8.680 8.230 0.075 0.000 0.416 115 E N 3.823 124.072 120.200 0.081 0.000 2.055 115 E HA 0.230 4.628 4.350 0.081 0.000 0.274 115 E C -1.242 175.398 176.600 0.067 0.000 0.949 115 E CA -1.341 55.097 56.400 0.064 0.000 0.775 115 E CB 1.659 31.372 29.700 0.021 0.000 1.097 115 E HN -0.008 8.399 8.360 0.078 0.000 0.404 116 V N 7.429 127.388 119.914 0.075 0.000 2.509 116 V HA 0.141 4.444 4.120 0.113 -0.115 0.284 116 V C -1.075 175.059 176.094 0.067 0.000 1.047 116 V CA -0.344 62.009 62.300 0.088 0.000 0.952 116 V CB 1.405 33.284 31.823 0.093 0.000 0.988 116 V HN 0.240 8.475 8.190 0.076 0.000 0.469 117 T N 7.584 122.189 114.554 0.084 0.000 3.066 117 T HA 0.151 4.525 4.350 0.040 0.000 0.318 117 T C -1.993 172.744 174.700 0.062 0.000 0.979 117 T CA -0.658 61.478 62.100 0.062 0.000 1.025 117 T CB 1.371 70.273 68.868 0.056 0.000 1.002 117 T HN 0.232 8.542 8.240 0.116 0.000 0.453 118 L N 7.984 129.232 121.223 0.041 0.000 2.456 118 L HA 0.016 4.368 4.340 0.020 0.000 0.277 118 L C -0.348 176.530 176.870 0.012 0.000 1.124 118 L CA 0.316 55.170 54.840 0.023 0.000 0.880 118 L CB -0.401 41.668 42.059 0.017 0.000 1.192 118 L HN 0.157 8.408 8.230 0.036 0.000 0.463 119 K N 7.663 128.066 120.400 0.005 0.000 2.102 119 K HA 0.301 4.626 4.320 0.008 0.000 0.206 119 K C 0.373 176.965 176.600 -0.013 0.000 1.031 119 K CA 0.971 57.259 56.287 0.002 0.000 0.962 119 K CB 0.934 33.438 32.500 0.007 0.000 0.811 119 K HN 0.334 8.584 8.250 -0.000 0.000 0.453 120 T N -4.322 110.214 114.554 -0.030 0.000 2.894 120 T HA 0.114 4.447 4.350 -0.029 0.000 0.309 120 T C -2.487 172.176 174.700 -0.060 0.000 1.208 120 T CA -1.242 60.836 62.100 -0.037 0.000 1.016 120 T CB 3.404 72.252 68.868 -0.033 0.000 1.192 120 T HN -0.662 7.555 8.240 -0.039 0.000 0.491 121 A N 2.999 125.786 122.820 -0.055 0.000 2.375 121 A HA 0.782 5.200 4.320 -0.100 -0.158 0.291 121 A C -0.914 176.638 177.584 -0.053 0.000 1.160 121 A CA -0.796 51.199 52.037 -0.070 0.000 0.747 121 A CB 1.845 20.809 19.000 -0.061 0.000 1.170 121 A HN 0.142 8.267 8.150 -0.040 0.000 0.458 122 V N -0.697 119.181 119.914 -0.060 0.000 3.156 122 V HA 0.561 4.661 4.120 -0.034 0.000 0.310 122 V C -1.797 174.271 176.094 -0.042 0.000 1.234 122 V CA -2.247 60.027 62.300 -0.043 0.000 1.065 122 V CB 2.908 34.709 31.823 -0.037 0.000 1.088 122 V HN 0.379 8.521 8.190 -0.079 0.000 0.451 123 D N -0.713 119.669 120.400 -0.029 0.000 2.277 123 D HA -0.031 4.594 4.640 -0.025 0.000 0.209 123 D C -0.111 176.175 176.300 -0.023 0.000 0.970 123 D CA 0.496 54.482 54.000 -0.024 0.000 0.874 123 D CB 0.552 41.343 40.800 -0.015 0.000 0.982 123 D HN 0.284 8.639 8.370 -0.025 0.000 0.504 124 R N -0.050 120.436 120.500 -0.023 0.000 2.594 124 R HA 0.081 4.411 4.340 -0.016 0.000 0.272 124 R C -2.045 174.239 176.300 -0.027 0.000 1.074 124 R CA -1.156 54.931 56.100 -0.021 0.000 1.105 124 R CB -0.330 29.960 30.300 -0.018 0.000 1.008 124 R HN -0.363 7.893 8.270 -0.023 0.000 0.472 125 P HA 0.059 4.461 4.420 -0.030 0.000 0.272 125 P C -1.385 175.900 177.300 -0.026 0.000 1.230 125 P CA -0.478 62.608 63.100 -0.024 0.000 0.788 125 P CB 0.718 32.409 31.700 -0.014 0.000 0.949 126 D N -1.010 119.372 120.400 -0.030 0.000 2.490 126 D HA -0.034 4.590 4.640 -0.027 0.000 0.244 126 D C -0.519 175.768 176.300 -0.021 0.000 0.979 126 D CA 1.298 55.281 54.000 -0.029 0.000 0.924 126 D CB 0.874 41.651 40.800 -0.039 0.000 1.075 126 D HN -0.007 8.344 8.370 -0.032 0.000 0.488 127 L N 2.585 123.798 121.223 -0.017 0.000 2.363 127 L HA 0.077 4.410 4.340 -0.012 0.000 0.286 127 L C -1.083 175.783 176.870 -0.007 0.000 1.106 127 L CA -0.649 54.184 54.840 -0.011 0.000 0.859 127 L CB -0.415 41.640 42.059 -0.007 0.000 1.223 127 L HN -0.351 7.867 8.230 -0.019 0.000 0.446 128 E N 5.569 125.765 120.200 -0.007 0.000 2.428 128 E HA -0.120 4.227 4.350 -0.005 0.000 0.257 128 E C 0.412 177.011 176.600 -0.003 0.000 1.197 128 E CA 0.299 56.696 56.400 -0.005 0.000 0.974 128 E CB 1.279 30.976 29.700 -0.005 0.000 0.976 128 E HN 0.166 8.521 8.360 -0.008 0.000 0.463 129 M N -2.873 116.726 119.600 -0.002 0.000 2.107 129 M HA -0.401 4.079 4.480 0.000 0.000 0.190 129 M C -1.247 175.053 176.300 0.001 0.000 0.436 129 M CA 1.364 56.664 55.300 0.000 0.000 0.393 129 M CB -2.093 30.507 32.600 0.000 0.000 1.003 129 M HN 0.140 8.429 8.290 -0.002 0.000 0.939 130 S N -1.273 114.428 115.700 0.002 0.000 2.535 130 S HA 0.238 4.711 4.470 0.005 0.000 0.272 130 S C -1.565 173.038 174.600 0.005 0.000 1.149 130 S CA -0.151 58.052 58.200 0.004 0.000 0.888 130 S CB 2.352 65.555 63.200 0.004 0.000 1.110 130 S HN -0.074 8.238 8.310 0.001 -0.002 0.463 131 G N 1.848 110.653 108.800 0.008 0.000 2.340 131 G HA2 0.041 4.008 3.960 0.012 0.000 0.300 131 G HA3 0.041 4.006 3.960 0.008 0.000 0.300 131 G C -3.014 171.892 174.900 0.011 0.000 1.488 131 G CA -0.142 44.964 45.100 0.010 0.000 0.878 131 G HN -0.368 7.927 8.290 0.008 0.000 0.618 132 P HA 0.630 5.057 4.420 0.011 0.000 0.272 132 P C -1.101 176.204 177.300 0.009 0.000 1.230 132 P CA -0.071 63.036 63.100 0.011 0.000 0.788 132 P CB 1.980 33.688 31.700 0.013 0.000 0.949 133 S N -1.764 113.941 115.700 0.008 0.000 2.618 133 S HA 0.172 4.646 4.470 0.006 0.000 0.277 133 S C -1.345 173.258 174.600 0.006 0.000 1.138 133 S CA -0.676 57.528 58.200 0.006 0.000 0.844 133 S CB 1.353 64.557 63.200 0.006 0.000 1.127 133 S HN -0.196 8.119 8.310 0.008 0.000 0.474 134 S N 1.971 117.674 115.700 0.005 0.000 2.465 134 S HA 0.307 4.780 4.470 0.004 0.000 0.279 134 S C -0.410 174.192 174.600 0.004 0.000 1.201 134 S CA -0.220 57.983 58.200 0.004 0.000 1.053 134 S CB 0.006 63.209 63.200 0.004 0.000 0.953 134 S HN 0.283 8.596 8.310 0.005 0.000 0.488 135 G N 0.000 108.802 108.800 0.004 0.000 5.446 135 G HA2 0.000 nan 3.960 nan 0.000 0.244 135 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 135 G CA 0.000 45.102 45.100 0.004 0.000 0.502 135 G HN 0.000 8.292 8.290 0.004 0.000 0.925