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 1tvj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASGVTVNDE VIKVFNDMKV RKSSTPEEIK KRKKAVLFCL SDDKKQIIVE DATA SEQUENCE EAKQILVGDI GDTVEDPYTA FVKLLPLNDC RYALYDATYE TKESKKEDLV DATA SEQUENCE FIFWAPESAP LKSKMIYASS KDAIKKKFTG IKHEWQVNGL DDIKDRSTLG DATA SEQUENCE EKLGGNVVVS LEGKPL 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 4.477 4.480 -0.004 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 A N 1.746 124.563 122.820 -0.005 0.000 2.351 2 A HA 0.367 4.684 4.320 -0.005 0.000 0.257 2 A C -0.583 176.996 177.584 -0.008 0.000 1.087 2 A CA -0.303 51.731 52.037 -0.006 0.000 0.798 2 A CB 0.573 19.570 19.000 -0.006 0.000 1.033 2 A HN 0.032 8.179 8.150 -0.005 0.000 0.488 3 S N -0.143 115.552 115.700 -0.008 0.000 2.570 3 S HA 0.210 4.673 4.470 -0.012 0.000 0.270 3 S C -1.232 173.361 174.600 -0.012 0.000 1.149 3 S CA -0.487 57.706 58.200 -0.011 0.000 0.837 3 S CB 2.032 65.226 63.200 -0.011 0.000 1.124 3 S HN -0.062 8.243 8.310 -0.007 0.000 0.465 4 G N 0.150 108.940 108.800 -0.015 0.000 2.556 4 G HA2 0.233 4.186 3.960 -0.013 0.000 0.294 4 G HA3 0.233 4.183 3.960 -0.017 0.000 0.294 4 G C -2.134 172.754 174.900 -0.020 0.000 1.516 4 G CA 0.404 45.494 45.100 -0.016 0.000 0.824 4 G HN -0.000 8.280 8.290 -0.017 0.000 0.535 5 V N 0.491 120.394 119.914 -0.018 0.000 2.815 5 V HA 0.537 4.839 4.120 -0.022 -0.195 0.314 5 V C -0.306 175.773 176.094 -0.026 0.000 1.064 5 V CA -1.555 60.734 62.300 -0.018 0.000 0.952 5 V CB 3.277 35.094 31.823 -0.009 0.000 1.020 5 V HN -0.026 8.156 8.190 -0.014 0.000 0.439 6 T N 3.851 118.388 114.554 -0.028 0.000 2.910 6 T HA 0.313 4.619 4.350 -0.072 0.000 0.287 6 T C -1.934 172.730 174.700 -0.060 0.000 1.050 6 T CA -1.611 60.457 62.100 -0.053 0.000 1.011 6 T CB 2.726 71.564 68.868 -0.049 0.000 1.195 6 T HN 0.134 8.363 8.240 -0.019 0.000 0.540 7 V N 0.725 120.570 119.914 -0.114 0.000 2.350 7 V HA 0.039 4.167 4.120 -0.100 -0.068 0.276 7 V C -1.411 174.624 176.094 -0.099 0.000 1.028 7 V CA -1.227 60.983 62.300 -0.150 0.000 0.860 7 V CB 1.531 33.157 31.823 -0.327 0.000 0.990 7 V HN 0.085 8.197 8.190 -0.131 0.000 0.453 8 N N 9.099 127.780 118.700 -0.031 0.000 2.454 8 N HA -0.157 4.582 4.740 -0.001 0.000 0.254 8 N C 1.281 176.791 175.510 0.001 0.000 1.228 8 N CA 1.119 54.174 53.050 0.008 0.000 0.900 8 N CB 1.478 40.003 38.487 0.063 0.000 1.089 8 N HN 0.451 8.777 8.380 -0.000 0.054 0.449 9 D N 3.219 123.624 120.400 0.010 0.000 2.239 9 D HA -0.393 4.245 4.640 -0.005 0.000 0.202 9 D C 1.585 177.920 176.300 0.058 0.000 0.993 9 D CA 3.500 57.511 54.000 0.018 0.000 0.874 9 D CB -0.060 40.754 40.800 0.023 0.000 0.922 9 D HN 0.525 8.902 8.370 0.011 0.000 0.464 10 E N -0.231 120.023 120.200 0.089 0.000 2.118 10 E HA -0.241 4.185 4.350 0.125 0.000 0.195 10 E C 2.007 178.741 176.600 0.224 0.000 0.992 10 E CA 2.726 59.213 56.400 0.145 0.000 0.804 10 E CB -0.425 29.370 29.700 0.158 0.000 0.741 10 E HN 0.156 8.517 8.360 0.079 0.046 0.458 11 V N -1.420 118.608 119.914 0.191 0.000 2.594 11 V HA -0.420 4.037 4.120 0.561 0.000 0.253 11 V C 1.927 178.098 176.094 0.129 0.000 1.069 11 V CA 3.327 65.725 62.300 0.164 0.000 1.082 11 V CB -0.192 31.470 31.823 -0.268 0.000 0.680 11 V HN 0.175 8.304 8.190 0.115 0.130 0.469 12 I N 0.469 121.088 120.570 0.083 0.000 2.235 12 I HA -0.371 3.895 4.170 0.160 0.000 0.241 12 I C 1.551 177.791 176.117 0.205 0.000 1.085 12 I CA 2.442 63.820 61.300 0.130 0.000 1.378 12 I CB -0.515 37.522 38.000 0.061 0.000 1.076 12 I HN -0.349 7.732 8.210 0.054 0.162 0.415 13 K N 0.392 120.889 120.400 0.163 0.000 2.160 13 K HA -0.317 4.073 4.320 0.117 0.000 0.206 13 K C 2.499 179.213 176.600 0.191 0.000 1.047 13 K CA 3.408 59.783 56.287 0.147 0.000 0.930 13 K CB -0.361 32.210 32.500 0.118 0.000 0.720 13 K HN -0.461 7.871 8.250 0.136 0.000 0.450 14 V N -0.946 119.139 119.914 0.286 0.000 2.488 14 V HA -0.311 3.958 4.120 0.249 0.000 0.246 14 V C 1.982 178.320 176.094 0.407 0.000 1.046 14 V CA 3.031 65.540 62.300 0.349 0.000 1.053 14 V CB -0.937 31.200 31.823 0.523 0.000 0.679 14 V HN -0.461 7.801 8.190 0.309 0.114 0.458 15 F N 1.339 121.446 119.950 0.263 0.000 2.128 15 F HA -0.307 4.379 4.527 0.264 0.000 0.295 15 F C 1.588 177.470 175.800 0.136 0.000 1.100 15 F CA 3.058 61.201 58.000 0.238 0.000 1.260 15 F CB 0.138 39.292 39.000 0.256 0.000 1.009 15 F HN -0.890 7.619 8.300 0.523 0.104 0.476 16 N N -1.442 117.323 118.700 0.108 0.000 2.244 16 N HA -0.320 4.330 4.740 -0.150 0.000 0.183 16 N C 2.212 177.709 175.510 -0.022 0.000 1.016 16 N CA 3.728 56.762 53.050 -0.026 0.000 0.866 16 N CB -0.139 38.370 38.487 0.036 0.000 0.980 16 N HN 0.526 8.935 8.380 0.240 0.115 0.430 17 D N 0.875 121.304 120.400 0.048 0.000 2.120 17 D HA -0.088 4.565 4.640 0.021 0.000 0.202 17 D C 1.155 177.470 176.300 0.026 0.000 0.972 17 D CA 2.750 56.776 54.000 0.043 0.000 0.837 17 D CB -0.012 40.836 40.800 0.079 0.000 0.989 17 D HN -0.277 7.957 8.370 0.109 0.201 0.469 18 M N -2.903 116.731 119.600 0.056 0.000 2.492 18 M HA -0.174 4.328 4.480 0.038 0.000 0.262 18 M C 1.771 178.041 176.300 -0.049 0.000 1.090 18 M CA 2.515 57.841 55.300 0.043 0.000 1.110 18 M CB 0.573 33.257 32.600 0.141 0.000 1.407 18 M HN 0.068 8.301 8.290 0.113 0.125 0.470 19 K N -3.194 117.114 120.400 -0.153 0.000 2.356 19 K HA 0.006 4.201 4.320 -0.208 0.000 0.195 19 K C 0.955 177.465 176.600 -0.150 0.000 1.037 19 K CA 1.544 57.684 56.287 -0.246 0.000 1.014 19 K CB 0.991 33.174 32.500 -0.527 0.000 0.815 19 K HN -0.017 8.000 8.250 -0.147 0.145 0.507 20 V N -2.138 117.716 119.914 -0.100 0.000 3.276 20 V HA 0.023 4.101 4.120 -0.071 0.000 0.319 20 V C -1.389 174.680 176.094 -0.040 0.000 1.427 20 V CA -1.036 61.224 62.300 -0.066 0.000 1.102 20 V CB 0.742 32.531 31.823 -0.056 0.000 1.020 20 V HN -0.743 7.252 8.190 -0.088 0.142 0.456 21 R N 1.223 121.702 120.500 -0.035 0.000 2.446 21 R HA -0.139 4.195 4.340 -0.010 0.000 0.325 21 R C -0.980 175.305 176.300 -0.024 0.000 0.997 21 R CA 0.289 56.378 56.100 -0.019 0.000 1.010 21 R CB -0.421 29.873 30.300 -0.011 0.000 0.946 21 R HN -0.699 7.486 8.270 -0.043 0.060 0.422 22 K N 4.401 124.791 120.400 -0.018 0.000 2.203 22 K HA 0.221 4.526 4.320 -0.025 0.000 0.251 22 K C -0.773 175.819 176.600 -0.013 0.000 0.944 22 K CA -1.340 54.935 56.287 -0.019 0.000 0.829 22 K CB 2.672 35.161 32.500 -0.018 0.000 1.125 22 K HN 0.118 8.360 8.250 -0.013 0.000 0.430 23 S N 2.769 118.460 115.700 -0.015 0.000 2.422 23 S HA 0.279 4.839 4.470 -0.007 -0.094 0.308 23 S C -0.660 173.934 174.600 -0.010 0.000 1.097 23 S CA -0.453 57.741 58.200 -0.011 0.000 1.099 23 S CB 0.400 63.593 63.200 -0.013 0.000 0.976 23 S HN 0.258 8.556 8.310 -0.020 0.000 0.471 24 S N 5.570 121.267 115.700 -0.006 0.000 3.249 24 S HA 0.082 4.548 4.470 -0.007 0.000 0.237 24 S C -0.998 173.600 174.600 -0.003 0.000 1.007 24 S CA 1.105 59.302 58.200 -0.005 0.000 0.811 24 S CB 1.104 64.302 63.200 -0.004 0.000 0.832 24 S HN 0.568 9.104 8.310 -0.004 -0.228 0.573 25 T N -0.865 113.689 114.554 -0.001 0.000 2.886 25 T HA 0.493 4.843 4.350 0.000 0.000 0.292 25 T C -1.668 173.034 174.700 0.003 0.000 1.012 25 T CA -3.282 58.818 62.100 0.001 0.000 0.982 25 T CB 2.510 71.379 68.868 0.001 0.000 1.018 25 T HN -0.759 7.481 8.240 -0.000 0.000 0.451 26 P HA -0.299 4.126 4.420 0.007 0.000 0.218 26 P C 1.182 178.486 177.300 0.008 0.000 1.146 26 P CA 2.048 65.152 63.100 0.006 0.000 0.820 26 P CB 0.217 31.921 31.700 0.006 0.000 0.778 27 E N -2.634 117.570 120.200 0.007 0.000 2.077 27 E HA -0.254 4.101 4.350 0.008 0.000 0.193 27 E C 1.188 177.794 176.600 0.009 0.000 0.989 27 E CA 2.911 59.315 56.400 0.007 0.000 0.800 27 E CB -0.174 29.530 29.700 0.006 0.000 0.746 27 E HN 0.503 8.822 8.360 0.005 0.044 0.452 28 E N -3.147 117.058 120.200 0.008 0.000 2.170 28 E HA -0.100 4.255 4.350 0.010 0.000 0.191 28 E C 2.766 179.372 176.600 0.011 0.000 0.981 28 E CA 1.924 58.329 56.400 0.009 0.000 0.830 28 E CB 0.022 29.725 29.700 0.006 0.000 0.775 28 E HN -0.366 7.902 8.360 0.006 0.096 0.470 29 I N 0.937 121.513 120.570 0.010 0.000 2.454 29 I HA -0.405 3.772 4.170 0.012 0.000 0.254 29 I C 0.980 177.107 176.117 0.018 0.000 1.156 29 I CA 1.439 62.746 61.300 0.013 0.000 1.433 29 I CB -1.098 36.909 38.000 0.011 0.000 1.082 29 I HN -0.012 8.121 8.210 0.008 0.082 0.432 30 K N -1.868 118.543 120.400 0.017 0.000 2.283 30 K HA -0.348 4.098 4.320 0.022 -0.113 0.202 30 K C 2.186 178.799 176.600 0.022 0.000 1.048 30 K CA 2.826 59.125 56.287 0.019 0.000 0.948 30 K CB -0.286 32.224 32.500 0.016 0.000 0.742 30 K HN -0.595 7.630 8.250 0.014 0.033 0.458 31 K N -2.926 117.487 120.400 0.021 0.000 2.367 31 K HA -0.074 4.260 4.320 0.024 0.000 0.194 31 K C -0.004 176.613 176.600 0.028 0.000 1.027 31 K CA -0.296 56.005 56.287 0.023 0.000 1.075 31 K CB 0.447 32.959 32.500 0.020 0.000 0.845 31 K HN -0.324 7.771 8.250 0.018 0.166 0.529 32 R N 1.661 122.177 120.500 0.026 0.000 2.399 32 R HA -0.160 4.197 4.340 0.028 0.000 0.324 32 R C -0.486 175.839 176.300 0.041 0.000 1.030 32 R CA -0.614 55.503 56.100 0.029 0.000 0.984 32 R CB -0.664 29.648 30.300 0.021 0.000 0.961 32 R HN -0.568 7.515 8.270 0.023 0.201 0.433 33 K N 6.345 126.776 120.400 0.051 0.000 2.363 33 K HA -0.137 4.222 4.320 0.065 0.000 0.289 33 K C -0.460 176.188 176.600 0.080 0.000 1.063 33 K CA 1.141 57.469 56.287 0.069 0.000 0.967 33 K CB -0.154 32.394 32.500 0.081 0.000 0.987 33 K HN 0.493 8.772 8.250 0.048 0.000 0.473 34 K N 4.120 124.580 120.400 0.100 0.000 2.308 34 K HA -0.022 4.333 4.320 0.058 0.000 0.197 34 K C -1.416 175.333 176.600 0.248 0.000 1.049 34 K CA 0.485 56.845 56.287 0.121 0.000 0.991 34 K CB 1.914 34.497 32.500 0.138 0.000 0.836 34 K HN -0.260 8.049 8.250 0.099 0.000 0.500 35 A N -3.835 119.133 122.820 0.247 0.000 2.547 35 A HA 0.924 5.646 4.320 0.377 -0.176 0.297 35 A C -2.576 175.083 177.584 0.126 0.000 1.056 35 A CA -1.225 50.985 52.037 0.288 0.000 0.688 35 A CB 3.512 22.678 19.000 0.275 0.000 1.282 35 A HN -0.058 8.192 8.150 0.167 0.000 0.400 36 V N -3.592 116.371 119.914 0.083 0.000 2.924 36 V HA 0.446 4.511 4.120 -0.092 0.000 0.300 36 V C -2.920 173.028 176.094 -0.244 0.000 1.227 36 V CA -1.304 60.926 62.300 -0.116 0.000 0.954 36 V CB 3.319 35.012 31.823 -0.218 0.000 1.055 36 V HN 0.767 9.058 8.190 0.170 0.000 0.429 37 L N 1.731 122.787 121.223 -0.279 0.000 2.317 37 L HA 0.554 5.012 4.340 -0.008 -0.122 0.281 37 L C -0.951 175.740 176.870 -0.297 0.000 1.024 37 L CA -1.089 53.644 54.840 -0.178 0.000 0.810 37 L CB 1.961 43.969 42.059 -0.085 0.000 1.240 37 L HN 0.071 8.163 8.230 -0.230 0.000 0.427 38 F N 1.134 121.218 119.950 0.223 0.000 2.422 38 F HA 0.324 5.058 4.527 0.208 -0.082 0.333 38 F C -0.608 175.323 175.800 0.218 0.000 1.095 38 F CA -0.489 57.660 58.000 0.248 0.000 1.038 38 F CB 2.028 41.239 39.000 0.353 0.000 1.156 38 F HN 0.892 9.360 8.300 0.500 0.132 0.483 39 C N -0.899 118.644 119.300 0.404 0.000 3.213 39 C HA 0.642 5.398 4.460 0.493 0.000 0.319 39 C C -1.787 173.450 174.990 0.412 0.000 1.386 39 C CA -3.106 56.153 59.018 0.402 0.000 1.494 39 C CB 3.788 31.671 27.740 0.239 0.000 1.905 39 C HN 1.195 9.535 8.230 0.386 0.121 0.456 40 L N 1.874 123.309 121.223 0.352 0.000 2.349 40 L HA 0.489 5.171 4.340 0.187 -0.230 0.275 40 L C -0.274 176.664 176.870 0.113 0.000 1.115 40 L CA 0.319 55.256 54.840 0.161 0.000 0.820 40 L CB 0.802 42.842 42.059 -0.031 0.000 1.135 40 L HN -0.291 8.183 8.230 0.407 0.000 0.445 41 S N 2.700 118.454 115.700 0.089 0.000 2.598 41 S HA -0.205 4.312 4.470 0.079 0.000 0.256 41 S C 1.081 175.706 174.600 0.042 0.000 1.350 41 S CA 0.783 59.024 58.200 0.067 0.000 0.984 41 S CB 0.742 63.975 63.200 0.055 0.000 0.930 41 S HN -0.282 8.081 8.310 0.089 0.000 0.577 42 D N 0.404 120.825 120.400 0.035 0.000 2.311 42 D HA -0.243 4.412 4.640 0.024 0.000 0.212 42 D C 0.457 176.765 176.300 0.014 0.000 0.972 42 D CA 2.920 56.934 54.000 0.023 0.000 0.887 42 D CB -0.211 40.602 40.800 0.021 0.000 0.915 42 D HN 0.488 8.881 8.370 0.039 0.000 0.497 43 D N -5.575 114.832 120.400 0.013 0.000 2.333 43 D HA -0.097 4.545 4.640 0.002 0.000 0.208 43 D C 0.211 176.508 176.300 -0.006 0.000 0.984 43 D CA -0.332 53.670 54.000 0.004 0.000 0.873 43 D CB -0.655 40.148 40.800 0.005 0.000 0.935 43 D HN -0.384 7.943 8.370 0.020 0.055 0.521 44 K N -3.214 117.181 120.400 -0.008 0.000 3.069 44 K HA -0.408 3.917 4.320 -0.040 -0.029 0.267 44 K C -1.086 175.488 176.600 -0.043 0.000 1.082 44 K CA 1.462 57.729 56.287 -0.034 0.000 0.782 44 K CB -1.660 30.816 32.500 -0.040 0.000 1.230 44 K HN 0.065 8.132 8.250 0.005 0.187 0.488 45 K N -3.993 116.394 120.400 -0.023 0.000 2.412 45 K HA 0.064 4.364 4.320 -0.033 0.000 0.202 45 K C -1.831 174.760 176.600 -0.014 0.000 1.102 45 K CA 0.449 56.723 56.287 -0.022 0.000 1.027 45 K CB 2.273 34.765 32.500 -0.014 0.000 0.931 45 K HN 0.141 8.725 8.250 -0.008 -0.339 0.557 46 Q N -4.988 114.815 119.800 0.004 0.000 2.615 46 Q HA 0.763 5.337 4.340 0.011 -0.228 0.298 46 Q C -1.993 174.054 176.000 0.078 0.000 1.023 46 Q CA -2.531 53.286 55.803 0.023 0.000 0.768 46 Q CB 3.798 32.544 28.738 0.014 0.000 1.500 46 Q HN -0.680 7.720 8.270 0.009 -0.124 0.441 47 I N -0.546 120.085 120.570 0.101 0.000 2.312 47 I HA 0.337 4.808 4.170 0.304 -0.118 0.290 47 I C -0.705 175.532 176.117 0.199 0.000 1.008 47 I CA -1.573 59.852 61.300 0.209 0.000 1.226 47 I CB -0.673 37.443 38.000 0.194 0.000 1.371 47 I HN 0.695 8.823 8.210 0.044 0.108 0.468 48 I N 7.316 128.046 120.570 0.267 0.000 2.785 48 I HA 0.488 4.811 4.170 0.255 0.000 0.302 48 I C -2.361 173.952 176.117 0.327 0.000 1.069 48 I CA -2.971 58.484 61.300 0.259 0.000 1.045 48 I CB 4.950 43.047 38.000 0.161 0.000 1.236 48 I HN 1.181 9.456 8.210 0.290 0.109 0.429 49 V N 5.284 125.372 119.914 0.290 0.000 2.775 49 V HA -0.082 4.198 4.120 0.062 -0.123 0.299 49 V C -0.339 175.793 176.094 0.062 0.000 1.062 49 V CA 0.641 63.013 62.300 0.119 0.000 1.063 49 V CB 0.486 32.326 31.823 0.028 0.000 0.994 49 V HN 0.315 8.672 8.190 0.277 0.000 0.483 50 E N 6.005 126.207 120.200 0.003 0.000 2.092 50 E HA 0.253 4.621 4.350 0.030 0.000 0.271 50 E C 0.604 177.191 176.600 -0.021 0.000 0.919 50 E CA -1.676 54.729 56.400 0.008 0.000 0.760 50 E CB 0.476 30.183 29.700 0.012 0.000 1.106 50 E HN -0.397 7.928 8.360 -0.059 0.000 0.408 51 E N 5.234 125.431 120.200 -0.005 0.000 2.219 51 E HA -0.345 4.085 4.350 -0.013 -0.088 0.198 51 E C 0.278 176.867 176.600 -0.018 0.000 0.998 51 E CA 2.765 59.160 56.400 -0.009 0.000 0.818 51 E CB -0.747 28.956 29.700 0.004 0.000 0.741 51 E HN 0.685 9.052 8.360 0.010 0.000 0.477 52 A N -2.358 120.450 122.820 -0.019 0.000 2.119 52 A HA -0.113 4.193 4.320 -0.023 0.000 0.217 52 A C 0.010 177.566 177.584 -0.047 0.000 1.153 52 A CA 1.207 53.227 52.037 -0.028 0.000 0.692 52 A CB 0.002 18.987 19.000 -0.025 0.000 0.799 52 A HN 0.135 8.246 8.150 -0.013 0.031 0.458 53 K N -0.894 119.471 120.400 -0.057 0.000 2.682 53 K HA 0.323 4.591 4.320 -0.087 0.000 0.189 53 K C -2.023 174.528 176.600 -0.082 0.000 1.062 53 K CA -0.852 55.385 56.287 -0.083 0.000 0.997 53 K CB -0.636 31.800 32.500 -0.107 0.000 1.405 53 K HN -0.193 7.854 8.250 -0.049 0.174 0.588 54 Q N -1.512 118.255 119.800 -0.056 0.000 2.511 54 Q HA 0.180 4.490 4.340 -0.050 0.000 0.289 54 Q C -1.682 174.314 176.000 -0.006 0.000 1.021 54 Q CA -1.055 54.725 55.803 -0.039 0.000 0.785 54 Q CB 3.940 32.654 28.738 -0.040 0.000 1.472 54 Q HN -0.248 7.994 8.270 -0.046 0.000 0.411 55 I N 0.972 121.556 120.570 0.024 0.000 2.497 55 I HA 0.233 4.420 4.170 0.028 0.000 0.284 55 I C -1.907 174.250 176.117 0.066 0.000 1.060 55 I CA -0.466 60.860 61.300 0.043 0.000 1.071 55 I CB 2.917 40.947 38.000 0.049 0.000 1.216 55 I HN 0.977 9.090 8.210 0.032 0.116 0.442 56 L N 4.823 126.077 121.223 0.051 0.000 2.448 56 L HA 0.277 4.748 4.340 0.064 -0.093 0.258 56 L C 1.343 178.249 176.870 0.059 0.000 1.104 56 L CA -0.660 54.212 54.840 0.054 0.000 0.800 56 L CB 1.424 43.505 42.059 0.038 0.000 1.241 56 L HN -0.086 8.167 8.230 0.038 0.000 0.472 57 V N -0.966 118.980 119.914 0.054 0.000 2.871 57 V HA -0.285 3.874 4.120 0.064 0.000 0.256 57 V C 0.599 176.716 176.094 0.038 0.000 1.082 57 V CA 2.340 64.670 62.300 0.051 0.000 1.105 57 V CB -0.354 31.494 31.823 0.040 0.000 0.713 57 V HN -0.104 8.115 8.190 0.048 0.000 0.473 58 G N -2.485 106.334 108.800 0.032 0.000 2.539 58 G HA2 -0.066 3.908 3.960 0.024 0.000 0.215 58 G HA3 -0.066 3.907 3.960 0.022 0.000 0.215 58 G C -0.222 174.692 174.900 0.024 0.000 1.141 58 G CA 0.319 45.434 45.100 0.025 0.000 0.806 58 G HN -0.654 7.628 8.290 0.033 0.028 0.533 59 D N -0.076 120.340 120.400 0.027 0.000 2.182 59 D HA -0.270 4.381 4.640 0.018 0.000 0.201 59 D C -0.126 176.189 176.300 0.025 0.000 0.986 59 D CA 3.155 57.169 54.000 0.023 0.000 0.847 59 D CB 0.060 40.873 40.800 0.023 0.000 0.942 59 D HN 0.024 8.412 8.370 0.030 0.000 0.467 60 I N -2.098 118.491 120.570 0.032 0.000 2.471 60 I HA -0.510 3.679 4.170 0.032 0.000 0.294 60 I C 0.277 176.411 176.117 0.028 0.000 1.123 60 I CA 1.545 62.866 61.300 0.034 0.000 1.336 60 I CB -1.584 36.444 38.000 0.046 0.000 1.430 60 I HN -0.953 7.263 8.210 0.037 0.016 0.533 61 G N 7.523 116.336 108.800 0.023 0.000 2.211 61 G HA2 -0.332 3.639 3.960 0.018 0.000 0.201 61 G HA3 -0.332 3.640 3.960 0.019 0.000 0.201 61 G C -1.226 173.683 174.900 0.015 0.000 0.997 61 G CA 0.116 45.227 45.100 0.019 0.000 0.652 61 G HN 0.449 8.651 8.290 0.022 0.101 0.500 62 D N 0.673 121.082 120.400 0.015 0.000 2.840 62 D HA 0.132 4.778 4.640 0.011 0.000 0.277 62 D C 1.012 177.318 176.300 0.010 0.000 1.066 62 D CA 1.939 55.946 54.000 0.012 0.000 0.979 62 D CB 1.646 42.453 40.800 0.012 0.000 1.157 62 D HN -0.216 8.112 8.370 0.017 0.052 0.466 63 T N -1.121 113.439 114.554 0.010 0.000 3.004 63 T HA 0.240 4.594 4.350 0.006 0.000 0.266 63 T C -0.260 174.445 174.700 0.008 0.000 0.986 63 T CA 0.311 62.416 62.100 0.007 0.000 0.902 63 T CB 1.879 70.750 68.868 0.005 0.000 1.118 63 T HN -0.475 7.773 8.240 0.012 0.000 0.522 64 V N 2.855 122.776 119.914 0.012 0.000 2.513 64 V HA 0.187 4.313 4.120 0.010 0.000 0.299 64 V C -0.597 175.509 176.094 0.019 0.000 1.035 64 V CA -1.504 60.805 62.300 0.014 0.000 0.889 64 V CB 1.762 33.595 31.823 0.018 0.000 0.988 64 V HN -0.012 8.186 8.190 0.014 0.000 0.440 65 E N 6.045 126.258 120.200 0.021 0.000 2.158 65 E HA -0.182 4.181 4.350 0.021 0.000 0.191 65 E C -0.699 175.923 176.600 0.036 0.000 0.982 65 E CA 1.538 57.953 56.400 0.025 0.000 0.823 65 E CB 0.673 30.387 29.700 0.023 0.000 0.766 65 E HN 0.586 8.956 8.360 0.017 0.000 0.468 66 D N -4.566 115.862 120.400 0.046 0.000 2.717 66 D HA 0.248 4.923 4.640 0.057 0.000 0.223 66 D C -1.635 174.708 176.300 0.071 0.000 1.240 66 D CA -1.582 52.458 54.000 0.067 0.000 0.801 66 D CB 1.777 42.635 40.800 0.096 0.000 1.556 66 D HN -0.622 7.773 8.370 0.040 0.000 0.462 67 P HA -0.098 4.345 4.420 0.039 0.000 0.218 67 P C 0.353 177.673 177.300 0.032 0.000 1.152 67 P CA 1.901 65.029 63.100 0.048 0.000 0.826 67 P CB 0.592 32.324 31.700 0.053 0.000 0.790 68 Y N -0.454 119.799 120.300 -0.077 0.000 2.130 68 Y HA -0.275 4.127 4.550 -0.248 0.000 0.287 68 Y C 1.148 177.095 175.900 0.078 0.000 1.124 68 Y CA 3.919 61.965 58.100 -0.090 0.000 1.118 68 Y CB -1.059 37.342 38.460 -0.098 0.000 0.994 68 Y HN -0.055 8.337 8.280 0.187 0.000 0.497 69 T N 0.792 115.485 114.554 0.232 0.000 2.803 69 T HA -0.455 3.887 4.350 -0.013 0.000 0.269 69 T C 1.847 176.525 174.700 -0.037 0.000 1.052 69 T CA 4.832 66.981 62.100 0.081 0.000 1.136 69 T CB -1.017 67.940 68.868 0.148 0.000 0.864 69 T HN 0.072 8.549 8.240 0.396 0.000 0.467 70 A N 0.793 123.611 122.820 -0.003 0.000 1.902 70 A HA -0.220 4.071 4.320 -0.049 0.000 0.217 70 A C 1.704 179.240 177.584 -0.080 0.000 1.181 70 A CA 3.017 55.034 52.037 -0.034 0.000 0.623 70 A CB -0.992 18.006 19.000 -0.005 0.000 0.818 70 A HN -0.415 7.738 8.150 0.041 0.022 0.443 71 F N -0.928 118.855 119.950 -0.279 0.000 2.146 71 F HA -0.210 4.133 4.527 -0.307 0.000 0.298 71 F C 1.125 176.639 175.800 -0.477 0.000 1.096 71 F CA 1.990 59.770 58.000 -0.366 0.000 1.275 71 F CB -0.087 38.676 39.000 -0.394 0.000 1.008 71 F HN -0.839 7.412 8.300 0.073 0.093 0.480 72 V N 0.794 120.414 119.914 -0.489 0.000 2.594 72 V HA -0.441 3.036 4.120 -1.072 0.000 0.253 72 V C 1.539 177.328 176.094 -0.508 0.000 1.069 72 V CA 3.381 65.278 62.300 -0.671 0.000 1.082 72 V CB -0.600 30.939 31.823 -0.473 0.000 0.680 72 V HN 0.182 8.094 8.190 -0.157 0.183 0.469 73 K N -0.939 119.249 120.400 -0.353 0.000 2.116 73 K HA -0.180 4.006 4.320 -0.223 0.000 0.203 73 K C 1.248 177.669 176.600 -0.298 0.000 1.052 73 K CA 2.249 58.383 56.287 -0.255 0.000 0.952 73 K CB 0.307 32.714 32.500 -0.156 0.000 0.729 73 K HN -0.324 7.598 8.250 -0.299 0.149 0.446 74 L N -2.562 118.439 121.223 -0.371 0.000 2.131 74 L HA -0.133 4.056 4.340 -0.251 0.000 0.206 74 L C 0.787 177.359 176.870 -0.497 0.000 1.087 74 L CA 1.256 55.882 54.840 -0.356 0.000 0.767 74 L CB 0.664 42.535 42.059 -0.312 0.000 0.917 74 L HN -0.805 7.096 8.230 -0.394 0.093 0.441 75 L N -1.009 119.718 121.223 -0.827 0.000 2.700 75 L HA -0.103 3.463 4.340 -1.290 0.000 0.272 75 L C -2.038 174.452 176.870 -0.635 0.000 1.176 75 L CA -0.775 53.345 54.840 -1.200 0.000 0.961 75 L CB -0.746 40.115 42.059 -1.996 0.000 1.249 75 L HN -0.691 6.985 8.230 -0.924 0.000 0.487 76 P HA 0.255 4.653 4.420 -0.037 0.000 0.293 76 P C -0.096 177.405 177.300 0.335 0.000 1.313 76 P CA -1.134 61.985 63.100 0.032 0.000 0.787 76 P CB 1.007 32.732 31.700 0.042 0.000 0.910 77 L N 4.773 126.124 121.223 0.214 0.000 2.275 77 L HA -0.274 4.255 4.340 0.316 0.000 0.215 77 L C 0.662 177.567 176.870 0.057 0.000 1.119 77 L CA 2.452 57.405 54.840 0.188 0.000 0.790 77 L CB 0.274 42.389 42.059 0.094 0.000 0.919 77 L HN 0.439 8.728 8.230 0.097 0.000 0.443 78 N N -5.709 113.024 118.700 0.056 0.000 2.235 78 N HA -0.013 4.786 4.740 -0.010 -0.065 0.209 78 N C -1.516 174.015 175.510 0.034 0.000 1.122 78 N CA 0.068 53.129 53.050 0.019 0.000 0.845 78 N CB 0.596 39.091 38.487 0.013 0.000 1.004 78 N HN -0.147 8.241 8.380 0.071 0.035 0.499 79 D N -0.771 119.675 120.400 0.077 0.000 2.927 79 D HA 0.293 4.976 4.640 0.072 0.000 0.219 79 D C -2.644 173.735 176.300 0.131 0.000 1.248 79 D CA -0.166 53.895 54.000 0.101 0.000 0.861 79 D CB 4.061 44.932 40.800 0.118 0.000 1.677 79 D HN -0.593 7.670 8.370 0.129 0.185 0.511 80 C N 1.343 120.690 119.300 0.077 0.000 2.398 80 C HA 0.391 4.865 4.460 -0.141 -0.099 0.364 80 C C -1.268 173.648 174.990 -0.123 0.000 1.219 80 C CA -0.104 58.890 59.018 -0.040 0.000 2.312 80 C CB 2.386 30.085 27.740 -0.069 0.000 2.428 80 C HN -0.012 8.292 8.230 0.124 0.000 0.564 81 R N -2.496 117.857 120.500 -0.245 0.000 2.741 81 R HA 0.264 3.760 4.340 -1.408 0.000 0.274 81 R C -2.018 174.067 176.300 -0.358 0.000 1.029 81 R CA -0.874 54.889 56.100 -0.562 0.000 0.880 81 R CB 4.275 34.484 30.300 -0.152 0.000 1.264 81 R HN 0.968 9.085 8.270 -0.059 0.118 0.465 82 Y N -3.015 117.344 120.300 0.097 0.000 2.549 82 Y HA 0.616 5.470 4.550 0.310 -0.118 0.339 82 Y C -1.080 175.106 175.900 0.477 0.000 1.053 82 Y CA -2.021 56.288 58.100 0.349 0.000 1.105 82 Y CB 3.945 42.710 38.460 0.510 0.000 1.258 82 Y HN -0.241 8.032 8.280 -0.011 0.000 0.478 83 A N -1.011 122.218 122.820 0.681 0.000 2.488 83 A HA 0.674 5.497 4.320 0.584 -0.152 0.295 83 A C -2.949 174.989 177.584 0.590 0.000 1.045 83 A CA -0.659 51.716 52.037 0.562 0.000 0.703 83 A CB 3.461 22.652 19.000 0.318 0.000 1.271 83 A HN 1.077 9.498 8.150 0.615 0.098 0.400 84 L N 5.001 126.622 121.223 0.663 0.000 2.307 84 L HA 0.939 5.705 4.340 0.395 -0.190 0.284 84 L C -2.254 174.858 176.870 0.404 0.000 1.023 84 L CA -1.326 53.804 54.840 0.483 0.000 0.810 84 L CB 3.681 46.013 42.059 0.454 0.000 1.231 84 L HN 0.662 9.285 8.230 0.655 0.000 0.423 85 Y N 7.141 127.561 120.300 0.199 0.000 2.562 85 Y HA 0.664 5.457 4.550 0.131 -0.163 0.345 85 Y C -3.047 172.939 175.900 0.144 0.000 1.045 85 Y CA -2.149 56.039 58.100 0.146 0.000 1.028 85 Y CB 4.616 43.141 38.460 0.108 0.000 1.297 85 Y HN 0.538 9.038 8.280 0.367 0.000 0.463 86 D N 4.915 124.886 120.400 -0.716 0.000 2.373 86 D HA 0.495 5.091 4.640 -0.319 -0.148 0.227 86 D C -1.266 174.402 176.300 -1.053 0.000 1.091 86 D CA -1.466 52.167 54.000 -0.611 0.000 0.840 86 D CB 2.611 43.245 40.800 -0.277 0.000 1.060 86 D HN 0.326 8.330 8.370 -0.610 0.000 0.502 87 A N 7.203 129.710 122.820 -0.521 0.000 2.310 87 A HA 0.196 4.382 4.320 -0.225 0.000 0.300 87 A C -1.008 176.618 177.584 0.071 0.000 1.269 87 A CA -0.928 51.029 52.037 -0.133 0.000 0.909 87 A CB 0.906 20.002 19.000 0.159 0.000 1.144 87 A HN 0.531 8.447 8.150 -0.257 0.081 0.540 88 T N 8.975 123.560 114.554 0.051 0.000 2.753 88 T HA 0.414 4.632 4.350 -0.220 0.000 0.297 88 T C -1.063 173.695 174.700 0.098 0.000 0.981 88 T CA -0.586 61.491 62.100 -0.037 0.000 0.956 88 T CB -0.098 68.748 68.868 -0.036 0.000 0.936 88 T HN -0.189 8.404 8.240 0.071 -0.310 0.463 89 Y N 3.275 123.562 120.300 -0.022 0.000 2.609 89 Y HA 0.373 4.917 4.550 -0.010 0.000 0.342 89 Y C -2.996 172.894 175.900 -0.017 0.000 1.058 89 Y CA -2.937 55.152 58.100 -0.018 0.000 1.055 89 Y CB 2.967 41.410 38.460 -0.028 0.000 1.292 89 Y HN 0.297 8.133 8.280 -0.741 0.000 0.476 90 E N -2.179 118.099 120.200 0.131 0.000 2.241 90 E HA 0.411 4.759 4.350 -0.003 0.000 0.263 90 E C -0.471 176.181 176.600 0.088 0.000 0.882 90 E CA -1.433 54.998 56.400 0.053 0.000 0.769 90 E CB 2.215 31.927 29.700 0.019 0.000 1.185 90 E HN 0.253 8.721 8.360 0.181 0.000 0.415 91 T N 0.875 115.475 114.554 0.077 0.000 2.849 91 T HA 0.261 4.816 4.350 0.072 -0.162 0.276 91 T C 0.058 174.778 174.700 0.034 0.000 0.971 91 T CA -2.269 59.872 62.100 0.067 0.000 0.949 91 T CB 1.936 70.850 68.868 0.077 0.000 1.093 91 T HN 0.319 8.590 8.240 0.052 0.000 0.545 92 K N -0.470 119.945 120.400 0.025 0.000 2.504 92 K HA -0.176 4.152 4.320 0.013 0.000 0.195 92 K C 0.679 177.286 176.600 0.011 0.000 1.036 92 K CA 1.593 57.889 56.287 0.015 0.000 0.984 92 K CB 0.225 32.732 32.500 0.011 0.000 0.788 92 K HN 0.176 8.442 8.250 0.028 0.000 0.488 93 E N -1.963 118.245 120.200 0.014 0.000 2.228 93 E HA 0.065 4.418 4.350 0.006 0.000 0.197 93 E C -0.443 176.159 176.600 0.004 0.000 0.909 93 E CA 0.050 56.455 56.400 0.009 0.000 0.911 93 E CB 2.051 31.757 29.700 0.011 0.000 0.887 93 E HN -0.645 7.659 8.360 0.020 0.068 0.481 94 S N -3.141 112.561 115.700 0.004 0.000 2.587 94 S HA 0.237 4.700 4.470 -0.011 0.000 0.269 94 S C -2.533 172.055 174.600 -0.020 0.000 1.154 94 S CA -0.601 57.593 58.200 -0.010 0.000 0.824 94 S CB 2.130 65.321 63.200 -0.015 0.000 1.118 94 S HN -0.220 8.097 8.310 0.012 0.000 0.462 95 K N 1.459 121.835 120.400 -0.041 0.000 2.211 95 K HA 0.187 4.465 4.320 -0.070 0.000 0.275 95 K C -0.954 175.567 176.600 -0.132 0.000 1.024 95 K CA -1.012 55.229 56.287 -0.076 0.000 0.887 95 K CB 0.483 32.945 32.500 -0.062 0.000 1.084 95 K HN 0.208 8.436 8.250 -0.037 0.000 0.463 96 K N 2.681 122.930 120.400 -0.251 0.000 2.466 96 K HA 0.371 4.568 4.320 -0.206 0.000 0.260 96 K C -2.154 174.122 176.600 -0.540 0.000 1.011 96 K CA -1.935 54.165 56.287 -0.312 0.000 0.871 96 K CB 3.100 35.457 32.500 -0.238 0.000 1.404 96 K HN 0.341 8.405 8.250 -0.309 0.000 0.450 97 E N -0.628 119.348 120.200 -0.374 0.000 2.343 97 E HA 0.644 4.837 4.350 -0.520 -0.155 0.270 97 E C -1.356 175.136 176.600 -0.179 0.000 0.895 97 E CA -1.045 55.152 56.400 -0.338 0.000 0.767 97 E CB 3.456 33.036 29.700 -0.200 0.000 1.248 97 E HN 0.219 8.431 8.360 -0.247 0.000 0.440 98 D N -0.117 120.237 120.400 -0.078 0.000 2.692 98 D HA 0.258 4.908 4.640 0.018 0.000 0.303 98 D C -2.438 173.896 176.300 0.056 0.000 1.278 98 D CA -1.049 52.985 54.000 0.057 0.000 0.852 98 D CB 4.681 45.623 40.800 0.236 0.000 1.375 98 D HN 0.184 8.496 8.370 -0.096 0.000 0.453 99 L N -5.204 116.089 121.223 0.117 0.000 2.381 99 L HA 0.911 5.435 4.340 0.019 -0.172 0.268 99 L C -2.026 174.976 176.870 0.219 0.000 0.997 99 L CA -1.373 53.529 54.840 0.103 0.000 0.818 99 L CB 3.055 45.162 42.059 0.080 0.000 1.310 99 L HN 0.088 8.404 8.230 0.144 0.000 0.416 100 V N -3.374 116.672 119.914 0.221 0.000 2.823 100 V HA 0.307 4.627 4.120 0.334 0.000 0.312 100 V C -2.113 174.154 176.094 0.288 0.000 1.072 100 V CA -1.988 60.489 62.300 0.296 0.000 0.937 100 V CB 4.224 36.224 31.823 0.294 0.000 1.013 100 V HN 0.655 8.952 8.190 0.178 0.000 0.430 101 F N 6.948 126.949 119.950 0.085 0.000 2.350 101 F HA 0.319 4.784 4.527 -0.104 0.000 0.365 101 F C -1.772 174.171 175.800 0.237 0.000 1.122 101 F CA -2.431 55.566 58.000 -0.005 0.000 1.139 101 F CB 0.653 39.552 39.000 -0.169 0.000 1.220 101 F HN -0.292 8.121 8.300 0.367 0.107 0.499 102 I N 7.881 128.476 120.570 0.042 0.000 2.437 102 I HA 0.466 4.876 4.170 0.106 -0.176 0.298 102 I C -1.889 174.215 176.117 -0.022 0.000 0.984 102 I CA -1.111 60.218 61.300 0.048 0.000 1.214 102 I CB 1.836 39.946 38.000 0.183 0.000 1.365 102 I HN 1.065 9.333 8.210 0.263 0.100 0.469 103 F N 7.266 127.120 119.950 -0.161 0.000 2.382 103 F HA 0.415 5.039 4.527 0.160 0.000 0.361 103 F C -2.466 173.312 175.800 -0.036 0.000 1.109 103 F CA -3.115 54.869 58.000 -0.026 0.000 1.031 103 F CB 2.269 41.261 39.000 -0.012 0.000 1.234 103 F HN 1.043 9.281 8.300 0.080 0.110 0.445 104 W N 10.168 131.289 121.300 -0.298 0.000 2.416 104 W HA 0.589 5.203 4.660 -0.490 -0.249 0.318 104 W C -2.356 173.740 176.519 -0.706 0.000 1.150 104 W CA -1.946 55.110 57.345 -0.482 0.000 1.392 104 W CB 1.108 30.370 29.460 -0.330 0.000 1.311 104 W HN 0.991 9.227 8.180 0.243 0.090 0.436 105 A N 9.339 131.347 122.820 -1.354 0.000 2.815 105 A HA 0.511 4.299 4.320 -0.886 0.000 0.318 105 A C -2.419 174.584 177.584 -0.968 0.000 1.186 105 A CA -2.826 48.530 52.037 -1.135 0.000 0.754 105 A CB 1.284 19.541 19.000 -1.238 0.000 1.151 105 A HN 0.526 7.818 8.150 -1.250 0.108 0.452 106 P HA 0.151 4.159 4.420 -0.756 -0.042 0.272 106 P C -0.369 176.700 177.300 -0.386 0.000 1.240 106 P CA -0.933 61.741 63.100 -0.711 0.000 0.791 106 P CB 1.273 32.633 31.700 -0.567 0.000 0.978 107 E N -1.310 118.724 120.200 -0.276 0.000 2.435 107 E HA -0.074 4.176 4.350 -0.166 0.000 0.195 107 E C 0.822 177.350 176.600 -0.121 0.000 1.029 107 E CA 1.632 57.929 56.400 -0.171 0.000 0.865 107 E CB -0.115 29.504 29.700 -0.135 0.000 0.833 107 E HN 0.433 8.622 8.360 -0.286 0.000 0.510 108 S N -2.424 113.203 115.700 -0.121 0.000 2.528 108 S HA -0.054 4.382 4.470 -0.058 0.000 0.219 108 S C -0.453 174.113 174.600 -0.057 0.000 0.985 108 S CA 0.037 58.194 58.200 -0.071 0.000 0.914 108 S CB 0.416 63.585 63.200 -0.052 0.000 0.776 108 S HN -0.515 7.645 8.310 -0.159 0.055 0.526 109 A N 2.343 125.115 122.820 -0.081 0.000 2.407 109 A HA 0.169 4.643 4.320 -0.018 -0.165 0.248 109 A C -2.332 175.236 177.584 -0.027 0.000 1.082 109 A CA -1.763 50.247 52.037 -0.046 0.000 0.785 109 A CB -0.121 18.840 19.000 -0.066 0.000 1.020 109 A HN -0.823 7.206 8.150 -0.130 0.043 0.489 110 P HA 0.129 4.545 4.420 -0.006 0.000 0.275 110 P C 0.425 177.731 177.300 0.011 0.000 1.228 110 P CA -0.423 62.678 63.100 0.002 0.000 0.786 110 P CB 1.599 33.303 31.700 0.007 0.000 0.927 111 L N 2.153 123.380 121.223 0.008 0.000 2.129 111 L HA -0.431 3.922 4.340 0.022 0.000 0.212 111 L C 1.642 178.527 176.870 0.025 0.000 1.087 111 L CA 3.707 58.557 54.840 0.017 0.000 0.757 111 L CB -0.294 41.772 42.059 0.011 0.000 0.896 111 L HN 0.412 8.643 8.230 0.001 0.000 0.434 112 K N -2.666 117.743 120.400 0.015 0.000 2.283 112 K HA -0.228 4.096 4.320 0.006 0.000 0.202 112 K C 2.629 179.233 176.600 0.006 0.000 1.048 112 K CA 2.617 58.908 56.287 0.006 0.000 0.948 112 K CB -0.757 31.741 32.500 -0.003 0.000 0.742 112 K HN 0.233 8.461 8.250 0.010 0.028 0.458 113 S N 0.258 115.978 115.700 0.033 0.000 2.406 113 S HA -0.215 4.256 4.470 0.002 0.000 0.224 113 S C 1.529 176.231 174.600 0.171 0.000 1.030 113 S CA 3.161 61.404 58.200 0.073 0.000 0.958 113 S CB -0.197 63.068 63.200 0.107 0.000 0.811 113 S HN 0.196 8.350 8.310 0.034 0.176 0.489 114 K N 1.199 121.686 120.400 0.144 0.000 2.155 114 K HA -0.201 4.302 4.320 0.304 0.000 0.203 114 K C 2.301 179.013 176.600 0.185 0.000 1.052 114 K CA 2.935 59.343 56.287 0.202 0.000 0.948 114 K CB -0.204 32.372 32.500 0.127 0.000 0.728 114 K HN -0.467 7.759 8.250 0.089 0.078 0.448 115 M N -0.738 118.924 119.600 0.103 0.000 2.193 115 M HA -0.232 4.300 4.480 0.086 0.000 0.265 115 M C 1.820 178.150 176.300 0.052 0.000 1.071 115 M CA 2.989 58.333 55.300 0.072 0.000 1.140 115 M CB 0.101 32.724 32.600 0.038 0.000 1.369 115 M HN 0.121 8.338 8.290 0.077 0.119 0.423 116 I N 0.126 120.696 120.570 0.001 0.000 2.163 116 I HA -0.550 3.586 4.170 -0.056 0.000 0.243 116 I C 1.776 177.861 176.117 -0.053 0.000 1.085 116 I CA 3.876 65.124 61.300 -0.086 0.000 1.347 116 I CB 0.096 37.965 38.000 -0.217 0.000 1.044 116 I HN -0.647 7.564 8.210 0.001 0.000 0.408 117 Y N -2.295 118.063 120.300 0.097 0.000 2.242 117 Y HA -0.403 4.289 4.550 0.236 0.000 0.291 117 Y C 1.923 177.935 175.900 0.187 0.000 1.137 117 Y CA 2.945 61.148 58.100 0.172 0.000 1.181 117 Y CB -0.811 37.666 38.460 0.028 0.000 0.989 117 Y HN -0.720 7.595 8.280 0.058 0.000 0.527 118 A N -1.191 121.775 122.820 0.244 0.000 1.978 118 A HA -0.282 4.084 4.320 0.076 0.000 0.220 118 A C 1.883 179.517 177.584 0.083 0.000 1.170 118 A CA 2.791 54.903 52.037 0.125 0.000 0.636 118 A CB -1.080 17.983 19.000 0.106 0.000 0.810 118 A HN -0.411 7.807 8.150 0.237 0.073 0.448 119 S N -3.682 112.064 115.700 0.077 0.000 2.406 119 S HA -0.187 4.296 4.470 0.022 0.000 0.228 119 S C 1.224 175.839 174.600 0.026 0.000 1.020 119 S CA 2.947 61.168 58.200 0.034 0.000 0.965 119 S CB -0.087 63.122 63.200 0.015 0.000 0.798 119 S HN -0.418 7.813 8.310 0.089 0.133 0.488 120 S N 0.779 116.523 115.700 0.073 0.000 2.524 120 S HA 0.023 4.640 4.470 -0.018 -0.159 0.216 120 S C 1.132 175.709 174.600 -0.038 0.000 0.987 120 S CA 1.258 59.481 58.200 0.039 0.000 0.909 120 S CB 0.004 63.277 63.200 0.122 0.000 0.781 120 S HN -0.552 7.702 8.310 0.135 0.137 0.521 121 K N 1.621 122.023 120.400 0.003 0.000 2.089 121 K HA -0.359 3.731 4.320 -0.384 0.000 0.210 121 K C 1.599 178.086 176.600 -0.189 0.000 1.048 121 K CA 3.657 59.857 56.287 -0.146 0.000 0.926 121 K CB -0.389 32.071 32.500 -0.066 0.000 0.714 121 K HN 0.222 8.298 8.250 0.104 0.237 0.448 122 D N -2.519 117.804 120.400 -0.129 0.000 2.137 122 D HA -0.149 4.408 4.640 -0.138 0.000 0.202 122 D C 1.340 177.511 176.300 -0.214 0.000 0.970 122 D CA 3.343 57.258 54.000 -0.142 0.000 0.837 122 D CB -0.128 40.621 40.800 -0.085 0.000 0.981 122 D HN -0.148 8.160 8.370 -0.082 0.013 0.475 123 A N 0.610 123.310 122.820 -0.200 0.000 1.902 123 A HA -0.220 3.975 4.320 -0.209 0.000 0.217 123 A C 2.144 179.489 177.584 -0.398 0.000 1.181 123 A CA 3.020 54.916 52.037 -0.235 0.000 0.623 123 A CB -0.597 18.304 19.000 -0.164 0.000 0.818 123 A HN -0.136 7.856 8.150 -0.149 0.069 0.443 124 I N -2.945 117.332 120.570 -0.488 0.000 2.394 124 I HA -0.352 3.294 4.170 -0.872 0.000 0.251 124 I C 0.950 176.339 176.117 -1.214 0.000 1.136 124 I CA 2.433 63.227 61.300 -0.843 0.000 1.425 124 I CB -0.018 37.534 38.000 -0.747 0.000 1.079 124 I HN 0.514 8.386 8.210 -0.372 0.115 0.425 125 K N -1.784 118.149 120.400 -0.778 0.000 2.167 125 K HA -0.190 3.744 4.320 -0.643 0.000 0.203 125 K C 2.586 178.909 176.600 -0.462 0.000 1.052 125 K CA 2.335 58.261 56.287 -0.601 0.000 0.956 125 K CB 0.121 32.426 32.500 -0.325 0.000 0.735 125 K HN -0.554 7.231 8.250 -0.565 0.126 0.451 126 K N 1.066 121.223 120.400 -0.406 0.000 2.057 126 K HA -0.286 3.909 4.320 -0.209 0.000 0.207 126 K C 1.793 178.182 176.600 -0.351 0.000 1.049 126 K CA 2.933 59.045 56.287 -0.291 0.000 0.931 126 K CB -0.364 32.001 32.500 -0.224 0.000 0.714 126 K HN 0.434 8.240 8.250 -0.408 0.199 0.440 127 K N -4.270 115.798 120.400 -0.553 0.000 2.439 127 K HA -0.167 3.955 4.320 -0.331 0.000 0.197 127 K C 0.766 176.848 176.600 -0.864 0.000 1.041 127 K CA 0.618 56.550 56.287 -0.591 0.000 0.970 127 K CB -0.328 31.758 32.500 -0.690 0.000 0.773 127 K HN -0.623 7.231 8.250 -0.646 0.008 0.479 128 F N -1.668 117.712 119.950 -0.951 0.000 2.898 128 F HA 0.126 2.554 4.527 -3.498 0.000 0.290 128 F C -0.777 174.594 175.800 -0.714 0.000 1.195 128 F CA -2.858 54.189 58.000 -1.589 0.000 1.387 128 F CB -1.463 36.871 39.000 -1.110 0.000 0.976 128 F HN -0.580 7.016 8.300 -0.815 0.215 0.510 129 T N 3.930 118.429 114.554 -0.092 0.000 2.758 129 T HA -0.169 4.216 4.350 0.059 0.000 0.281 129 T C 0.297 175.235 174.700 0.395 0.000 0.963 129 T CA 2.883 65.084 62.100 0.170 0.000 1.201 129 T CB -0.200 68.760 68.868 0.152 0.000 0.906 129 T HN -0.533 7.501 8.240 -0.174 0.101 0.528 130 G N 4.821 113.764 108.800 0.238 0.000 2.231 130 G HA2 -0.265 3.760 3.960 0.109 0.000 0.206 130 G HA3 -0.265 3.832 3.960 0.228 0.000 0.206 130 G C -0.812 174.201 174.900 0.188 0.000 0.996 130 G CA -0.482 44.740 45.100 0.204 0.000 0.645 130 G HN 0.158 8.531 8.290 0.138 0.000 0.498 131 I N 2.402 123.106 120.570 0.223 0.000 2.576 131 I HA -0.193 4.072 4.170 0.158 0.000 0.288 131 I C -0.414 175.725 176.117 0.036 0.000 1.126 131 I CA 0.347 61.727 61.300 0.133 0.000 1.362 131 I CB -0.362 37.672 38.000 0.057 0.000 1.419 131 I HN -0.127 8.164 8.210 0.235 0.060 0.533 132 K N 6.801 127.152 120.400 -0.082 0.000 2.444 132 K HA 0.005 4.271 4.320 -0.090 0.000 0.193 132 K C -0.779 175.643 176.600 -0.296 0.000 1.024 132 K CA 0.244 56.402 56.287 -0.214 0.000 1.077 132 K CB 0.388 32.686 32.500 -0.336 0.000 0.833 132 K HN 0.183 8.377 8.250 -0.094 0.000 0.517 133 H N -2.267 116.867 119.070 0.106 0.000 2.747 133 H HA 0.259 4.862 4.556 0.079 0.000 0.371 133 H C -1.734 173.694 175.328 0.167 0.000 1.161 133 H CA -1.183 54.929 56.048 0.106 0.000 1.167 133 H CB 2.909 32.721 29.762 0.085 0.000 1.732 133 H HN -0.307 7.930 8.280 0.036 0.065 0.544 134 E N 2.751 123.134 120.200 0.304 0.000 2.307 134 E HA 0.221 4.974 4.350 0.294 -0.226 0.280 134 E C -2.832 173.935 176.600 0.279 0.000 0.900 134 E CA -0.747 55.819 56.400 0.276 0.000 0.790 134 E CB 2.229 32.086 29.700 0.262 0.000 1.261 134 E HN 0.261 8.787 8.360 0.277 0.000 0.405 135 W N 6.751 128.078 121.300 0.045 0.000 2.417 135 W HA 0.367 5.060 4.660 0.054 0.000 0.315 135 W C -2.145 174.405 176.519 0.052 0.000 1.045 135 W CA -2.468 54.906 57.345 0.049 0.000 1.221 135 W CB 2.134 31.630 29.460 0.060 0.000 1.309 135 W HN 0.990 9.226 8.180 0.294 0.121 0.453 136 Q N 8.190 128.249 119.800 0.433 0.000 2.430 136 Q HA 0.254 4.773 4.340 0.090 -0.124 0.245 136 Q C -1.404 174.577 176.000 -0.032 0.000 1.021 136 Q CA -0.881 55.013 55.803 0.150 0.000 0.867 136 Q CB 1.386 30.232 28.738 0.181 0.000 1.210 136 Q HN 0.440 9.078 8.270 0.614 0.000 0.487 137 V N 4.065 123.803 119.914 -0.294 0.000 2.444 137 V HA 0.392 4.387 4.120 -0.209 0.000 0.294 137 V C -1.042 174.749 176.094 -0.506 0.000 1.022 137 V CA -3.320 58.776 62.300 -0.341 0.000 0.850 137 V CB 0.892 32.443 31.823 -0.454 0.000 0.992 137 V HN 0.265 8.268 8.190 -0.313 0.000 0.426 138 N N 6.558 124.951 118.700 -0.512 0.000 2.220 138 N HA -0.027 4.251 4.740 -0.970 -0.120 0.182 138 N C 0.410 175.277 175.510 -1.071 0.000 1.023 138 N CA 1.925 54.518 53.050 -0.762 0.000 0.856 138 N CB 1.040 39.248 38.487 -0.465 0.000 0.997 138 N HN 0.256 8.583 8.380 -0.326 -0.143 0.429 139 G N -3.512 104.958 108.800 -0.549 0.000 2.788 139 G HA2 0.288 3.959 3.960 -0.482 0.000 0.293 139 G HA3 0.288 4.167 3.960 -0.136 0.000 0.293 139 G C 0.033 175.073 174.900 0.232 0.000 1.305 139 G CA -1.416 43.531 45.100 -0.255 0.000 1.005 139 G HN -0.953 7.351 8.290 -0.328 -0.210 0.496 140 L N -1.295 120.139 121.223 0.352 0.000 2.201 140 L HA -0.200 4.301 4.340 0.268 0.000 0.212 140 L C 0.659 177.636 176.870 0.179 0.000 1.105 140 L CA 2.382 57.363 54.840 0.234 0.000 0.775 140 L CB -0.136 41.982 42.059 0.099 0.000 0.913 140 L HN 0.413 8.837 8.230 0.324 0.000 0.440 141 D N -2.976 117.499 120.400 0.125 0.000 2.312 141 D HA -0.181 4.532 4.640 0.122 0.000 0.211 141 D C 1.343 177.711 176.300 0.113 0.000 0.964 141 D CA 2.748 56.811 54.000 0.105 0.000 0.877 141 D CB -0.801 40.036 40.800 0.062 0.000 0.924 141 D HN 0.404 8.809 8.370 0.104 0.026 0.515 142 D N -2.963 117.498 120.400 0.102 0.000 2.289 142 D HA -0.015 4.698 4.640 0.121 0.000 0.207 142 D C -0.016 176.413 176.300 0.216 0.000 0.966 142 D CA 2.387 56.455 54.000 0.114 0.000 0.868 142 D CB 0.926 41.737 40.800 0.017 0.000 0.943 142 D HN -0.454 7.794 8.370 0.090 0.176 0.514 143 I N -3.513 117.172 120.570 0.192 0.000 4.456 143 I HA 0.255 4.785 4.170 0.599 0.000 0.329 143 I C -0.964 175.376 176.117 0.372 0.000 1.313 143 I CA -0.741 60.706 61.300 0.244 0.000 1.205 143 I CB 1.305 39.142 38.000 -0.272 0.000 1.179 143 I HN -0.669 7.495 8.210 0.177 0.152 0.419 144 K N -0.212 120.391 120.400 0.338 0.000 2.211 144 K HA -0.246 4.518 4.320 0.740 0.000 0.204 144 K C 0.149 176.884 176.600 0.224 0.000 1.047 144 K CA 1.352 57.883 56.287 0.407 0.000 0.935 144 K CB -0.589 32.097 32.500 0.310 0.000 0.728 144 K HN -0.028 8.274 8.250 0.266 0.107 0.452 145 D N -0.180 120.337 120.400 0.196 0.000 2.346 145 D HA -0.081 4.597 4.640 0.064 0.000 0.267 145 D C 0.497 176.858 176.300 0.102 0.000 1.320 145 D CA -0.495 53.575 54.000 0.115 0.000 0.951 145 D CB 0.555 41.421 40.800 0.110 0.000 1.079 145 D HN -0.324 8.155 8.370 0.227 0.028 0.509 146 R N 6.591 127.100 120.500 0.015 0.000 2.170 146 R HA -0.394 3.952 4.340 0.012 0.000 0.242 146 R C 1.277 177.562 176.300 -0.024 0.000 1.145 146 R CA 2.910 59.001 56.100 -0.016 0.000 0.984 146 R CB -1.112 29.144 30.300 -0.075 0.000 0.869 146 R HN 0.003 8.259 8.270 -0.023 0.000 0.455 147 S N -1.546 114.139 115.700 -0.026 0.000 2.406 147 S HA -0.207 4.215 4.470 -0.079 0.000 0.228 147 S C 1.602 176.147 174.600 -0.091 0.000 1.020 147 S CA 3.118 61.283 58.200 -0.059 0.000 0.965 147 S CB -0.297 62.879 63.200 -0.041 0.000 0.798 147 S HN -0.378 8.120 8.310 -0.009 -0.193 0.488 148 T N 3.798 118.331 114.554 -0.035 0.000 2.849 148 T HA -0.331 3.967 4.350 -0.087 0.000 0.270 148 T C 1.307 175.800 174.700 -0.344 0.000 1.066 148 T CA 4.094 66.156 62.100 -0.065 0.000 1.130 148 T CB 0.022 68.986 68.868 0.160 0.000 0.864 148 T HN -0.289 7.944 8.240 0.025 0.022 0.481 149 L N 0.654 121.680 121.223 -0.328 0.000 2.130 149 L HA -0.014 3.585 4.340 -1.236 0.000 0.200 149 L C 1.111 177.705 176.870 -0.461 0.000 1.075 149 L CA 1.998 56.478 54.840 -0.599 0.000 0.768 149 L CB -0.326 41.619 42.059 -0.191 0.000 0.933 149 L HN -0.931 7.203 8.230 -0.112 0.029 0.451 150 G N -2.659 105.960 108.800 -0.302 0.000 2.479 150 G HA2 -0.389 3.298 3.960 -0.455 0.000 0.220 150 G HA3 -0.389 3.427 3.960 -0.240 0.000 0.220 150 G C 1.440 176.102 174.900 -0.396 0.000 1.115 150 G CA 2.258 47.149 45.100 -0.348 0.000 0.757 150 G HN -0.274 7.895 8.290 -0.201 0.000 0.560 151 E N 0.043 120.044 120.200 -0.331 0.000 2.102 151 E HA -0.046 4.309 4.350 -0.243 -0.150 0.190 151 E C 2.022 178.425 176.600 -0.329 0.000 0.971 151 E CA 1.471 57.704 56.400 -0.278 0.000 0.821 151 E CB 0.302 29.883 29.700 -0.197 0.000 0.777 151 E HN -0.401 7.722 8.360 -0.315 0.048 0.460 152 K N -2.379 117.763 120.400 -0.430 0.000 2.152 152 K HA -0.271 3.858 4.320 -0.318 0.000 0.206 152 K C 1.523 177.820 176.600 -0.505 0.000 1.048 152 K CA 2.282 58.300 56.287 -0.449 0.000 0.933 152 K CB 0.119 32.230 32.500 -0.649 0.000 0.721 152 K HN -0.625 7.334 8.250 -0.485 0.000 0.447 153 L N -5.228 115.619 121.223 -0.627 0.000 2.145 153 L HA -0.029 3.624 4.340 -1.146 0.000 0.201 153 L C 2.829 179.447 176.870 -0.419 0.000 1.075 153 L CA 2.242 56.643 54.840 -0.732 0.000 0.773 153 L CB -0.076 41.510 42.059 -0.788 0.000 0.936 153 L HN -0.678 7.159 8.230 -0.621 0.020 0.451 154 G N -4.815 103.690 108.800 -0.493 0.000 2.798 154 G HA2 0.109 4.034 3.960 -0.058 0.000 0.200 154 G HA3 0.109 3.917 3.960 -0.254 0.000 0.200 154 G C -0.158 174.649 174.900 -0.154 0.000 1.092 154 G CA -0.585 44.378 45.100 -0.229 0.000 0.800 154 G HN -0.616 7.291 8.290 -0.640 0.000 0.566 155 G N 1.973 110.650 108.800 -0.206 0.000 2.662 155 G HA2 -0.342 3.536 3.960 -0.156 0.000 0.236 155 G HA3 -0.342 3.558 3.960 -0.100 0.000 0.236 155 G C 0.296 175.135 174.900 -0.103 0.000 1.212 155 G CA 0.338 45.356 45.100 -0.138 0.000 0.968 155 G HN -0.270 7.799 8.290 -0.298 0.042 0.576 156 N N 2.365 121.027 118.700 -0.063 0.000 2.398 156 N HA -0.029 4.681 4.740 -0.050 0.000 0.188 156 N C 0.559 176.051 175.510 -0.029 0.000 1.122 156 N CA 0.948 53.971 53.050 -0.044 0.000 0.866 156 N CB 0.358 38.827 38.487 -0.030 0.000 0.970 156 N HN 0.305 8.653 8.380 -0.054 0.000 0.462 157 V N -7.717 112.181 119.914 -0.026 0.000 3.354 157 V HA 0.033 4.153 4.120 0.002 0.000 0.258 157 V C -0.795 175.306 176.094 0.013 0.000 1.159 157 V CA -0.108 62.192 62.300 0.000 0.000 1.125 157 V CB 0.531 32.365 31.823 0.019 0.000 0.774 157 V HN -0.686 7.408 8.190 -0.040 0.072 0.464 158 V N 0.079 119.986 119.914 -0.013 0.000 2.405 158 V HA -0.144 4.023 4.120 0.078 0.000 0.264 158 V C 0.095 176.190 176.094 0.002 0.000 1.048 158 V CA 0.530 62.835 62.300 0.008 0.000 0.966 158 V CB -0.872 30.900 31.823 -0.086 0.000 1.015 158 V HN -0.875 7.247 8.190 -0.052 0.037 0.477 159 V N 6.053 125.983 119.914 0.025 0.000 2.719 159 V HA -0.193 3.928 4.120 0.003 0.000 0.252 159 V C -0.041 176.060 176.094 0.012 0.000 1.065 159 V CA 1.501 63.809 62.300 0.014 0.000 1.086 159 V CB 0.305 32.138 31.823 0.017 0.000 0.700 159 V HN -0.047 8.171 8.190 0.047 0.000 0.467 160 S N -3.351 112.367 115.700 0.030 0.000 2.543 160 S HA 0.403 4.973 4.470 0.009 -0.095 0.274 160 S C -2.647 171.992 174.600 0.064 0.000 1.149 160 S CA -0.006 58.211 58.200 0.029 0.000 0.866 160 S CB 3.240 66.455 63.200 0.025 0.000 1.111 160 S HN -0.655 7.660 8.310 0.052 0.027 0.457 161 L N 1.611 122.863 121.223 0.048 0.000 2.410 161 L HA 0.356 4.800 4.340 0.173 0.000 0.270 161 L C -0.614 176.304 176.870 0.079 0.000 0.983 161 L CA -0.179 54.715 54.840 0.090 0.000 0.822 161 L CB 3.386 45.461 42.059 0.027 0.000 1.285 161 L HN 0.899 9.042 8.230 0.020 0.098 0.409 162 E N 6.276 126.544 120.200 0.113 0.000 2.791 162 E HA -0.359 4.056 4.350 0.109 0.000 0.271 162 E C -0.332 176.300 176.600 0.053 0.000 1.044 162 E CA 1.217 57.675 56.400 0.095 0.000 0.814 162 E CB -1.577 28.185 29.700 0.103 0.000 1.400 162 E HN 0.879 9.329 8.360 0.151 0.000 0.423 163 G N -7.338 101.489 108.800 0.044 0.000 2.176 163 G HA2 -0.447 3.527 3.960 0.024 0.000 0.253 163 G HA3 -0.447 3.526 3.960 0.022 0.000 0.253 163 G C -0.371 174.536 174.900 0.013 0.000 0.979 163 G CA -0.043 45.072 45.100 0.025 0.000 0.641 163 G HN 0.256 8.550 8.290 0.056 0.030 0.530 164 K N 1.704 122.110 120.400 0.010 0.000 2.274 164 K HA 0.497 4.812 4.320 -0.008 0.000 0.262 164 K C -2.601 173.996 176.600 -0.004 0.000 0.961 164 K CA -3.378 52.905 56.287 -0.007 0.000 0.833 164 K CB 1.149 33.633 32.500 -0.026 0.000 1.102 164 K HN -0.394 7.668 8.250 0.020 0.200 0.436 165 P HA -0.071 4.522 4.420 -0.000 -0.173 0.266 165 P C -1.355 175.935 177.300 -0.016 0.000 1.195 165 P CA 0.153 63.248 63.100 -0.007 0.000 0.768 165 P CB 0.494 32.190 31.700 -0.007 0.000 0.838 166 L N 0.000 121.212 121.223 -0.018 0.000 2.949 166 L HA 0.000 4.319 4.340 -0.035 0.000 0.249 166 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 166 L CB 0.000 42.031 42.059 -0.048 0.000 0.961 166 L HN 0.000 8.077 8.230 -0.011 0.146 0.502