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 2kvd_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSLRPGDcEV cISYLGRFYQ DLKDRDVTFS PATIENELIK FcREARGKEN DATA SEQUENCE RLcYYIGATD DAATKIINEV SKPLAHHIPV EKIcEKLKKK DSQIcELKYD DATA SEQUENCE KQIDLSTVDL KKLRVKELKK ILDDWGETCK GCAEKSDYIR KINELMPKYA DATA SEQUENCE PKAASARTDL 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 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.901 174.900 0.002 0.000 0.946 -1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 0 S N -1.232 114.471 115.700 0.006 0.000 2.705 0 S HA 0.269 4.743 4.470 0.006 0.000 0.280 0 S C 0.319 174.924 174.600 0.009 0.000 1.174 0 S CA -0.510 57.695 58.200 0.008 0.000 0.823 0 S CB 1.450 64.656 63.200 0.010 0.000 1.162 0 S HN -0.042 8.272 8.310 0.007 0.000 0.487 1 L N -4.709 116.520 121.223 0.009 0.000 2.456 1 L HA 0.075 4.421 4.340 0.009 0.000 0.224 1 L C 0.398 177.275 176.870 0.012 0.000 1.148 1 L CA 0.785 55.631 54.840 0.010 0.000 0.825 1 L CB -0.115 41.949 42.059 0.008 0.000 0.937 1 L HN 0.195 8.430 8.230 0.009 0.000 0.450 2 R N 0.911 121.419 120.500 0.014 0.000 2.594 2 R HA 0.092 4.441 4.340 0.015 0.000 0.272 2 R C -1.156 175.155 176.300 0.019 0.000 1.074 2 R CA -1.507 54.603 56.100 0.016 0.000 1.105 2 R CB -0.479 29.833 30.300 0.020 0.000 1.008 2 R HN -0.538 7.675 8.270 0.014 0.065 0.472 3 P HA -0.030 4.402 4.420 0.020 0.000 0.220 3 P C -0.222 177.095 177.300 0.028 0.000 1.152 3 P CA -0.025 63.088 63.100 0.021 0.000 0.812 3 P CB 1.225 32.936 31.700 0.018 0.000 0.792 4 G N -2.035 106.783 108.800 0.031 0.000 2.466 4 G HA2 0.091 4.081 3.960 0.050 0.000 0.291 4 G HA3 0.091 4.076 3.960 0.041 0.000 0.291 4 G C -2.347 172.578 174.900 0.042 0.000 1.460 4 G CA -0.247 44.878 45.100 0.042 0.000 0.791 4 G HN -0.575 7.731 8.290 0.027 0.000 0.505 5 D N -1.784 118.649 120.400 0.055 0.000 2.665 5 D HA 0.190 4.854 4.640 0.040 0.000 0.287 5 D C -0.286 176.054 176.300 0.068 0.000 1.266 5 D CA -0.978 53.054 54.000 0.054 0.000 0.830 5 D CB 2.437 43.270 40.800 0.055 0.000 1.356 5 D HN -0.256 8.157 8.370 0.070 0.000 0.437 6 c N 2.771 121.407 118.600 0.061 0.000 2.379 6 c HA 0.015 4.617 4.570 0.053 0.000 0.376 6 c C 0.819 174.972 174.090 0.105 0.000 1.323 6 c CA 0.167 56.536 56.329 0.066 0.000 1.575 6 c CB -2.581 39.959 42.510 0.051 0.000 1.661 6 c HN 0.596 8.857 8.230 0.052 0.000 0.594 7 E N 2.596 122.883 120.200 0.145 0.000 2.118 7 E HA -0.403 4.053 4.350 0.176 0.000 0.195 7 E C 1.212 177.984 176.600 0.286 0.000 0.992 7 E CA 3.326 59.860 56.400 0.223 0.000 0.804 7 E CB -0.053 29.813 29.700 0.278 0.000 0.741 7 E HN -0.233 8.090 8.360 0.136 0.118 0.458 8 V N -2.732 117.282 119.914 0.167 0.000 2.407 8 V HA -0.297 3.842 4.120 0.032 0.000 0.248 8 V C 1.042 177.220 176.094 0.140 0.000 1.055 8 V CA 2.861 65.170 62.300 0.015 0.000 1.049 8 V CB -0.745 30.944 31.823 -0.224 0.000 0.662 8 V HN 0.235 8.471 8.190 0.107 0.017 0.455 9 c N -1.042 117.651 118.600 0.155 0.000 2.476 9 c HA -0.109 4.639 4.570 0.296 0.000 0.278 9 c C 1.530 175.757 174.090 0.229 0.000 1.274 9 c CA 2.634 59.092 56.329 0.214 0.000 1.713 9 c CB 0.054 42.657 42.510 0.154 0.000 2.039 9 c HN -0.479 7.805 8.230 0.120 0.018 0.484 10 I N -0.345 120.334 120.570 0.182 0.000 2.493 10 I HA -0.301 3.961 4.170 0.155 0.000 0.254 10 I C 0.755 176.985 176.117 0.190 0.000 1.160 10 I CA 1.563 62.962 61.300 0.165 0.000 1.445 10 I CB 0.263 38.340 38.000 0.128 0.000 1.086 10 I HN -0.600 7.707 8.210 0.162 0.000 0.433 11 S N -1.860 113.980 115.700 0.233 0.000 2.547 11 S HA -0.259 4.337 4.470 0.209 0.000 0.235 11 S C 0.112 174.900 174.600 0.314 0.000 0.980 11 S CA 2.790 61.146 58.200 0.261 0.000 0.941 11 S CB -0.001 63.404 63.200 0.342 0.000 0.763 11 S HN -0.010 8.445 8.310 0.242 0.000 0.532 12 Y N -0.554 119.841 120.300 0.159 0.000 2.921 12 Y HA 0.149 4.810 4.550 0.185 0.000 0.246 12 Y C -0.287 175.748 175.900 0.225 0.000 1.030 12 Y CA 1.322 59.528 58.100 0.177 0.000 1.338 12 Y CB 1.337 39.884 38.460 0.144 0.000 1.493 12 Y HN -0.448 7.838 8.280 0.344 0.200 0.452 13 L N -0.721 120.490 121.223 -0.020 0.000 2.042 13 L HA -0.302 3.982 4.340 -0.093 0.000 0.210 13 L C 2.548 179.482 176.870 0.106 0.000 1.076 13 L CA 3.741 58.577 54.840 -0.007 0.000 0.749 13 L CB -0.988 41.139 42.059 0.112 0.000 0.893 13 L HN 0.420 8.761 8.230 0.185 0.000 0.432 14 G N -5.919 102.974 108.800 0.155 0.000 2.598 14 G HA2 -0.260 4.022 3.960 0.536 0.000 0.215 14 G HA3 -0.260 3.821 3.960 0.201 0.000 0.215 14 G C -0.455 174.407 174.900 -0.063 0.000 1.131 14 G CA 1.177 46.411 45.100 0.224 0.000 0.785 14 G HN 0.138 8.516 8.290 0.146 0.000 0.539 15 R N -2.344 118.112 120.500 -0.074 0.000 2.195 15 R HA 0.110 4.319 4.340 -0.217 0.000 0.197 15 R C 1.507 177.710 176.300 -0.162 0.000 0.990 15 R CA 0.999 57.030 56.100 -0.115 0.000 1.048 15 R CB 0.295 30.629 30.300 0.057 0.000 0.997 15 R HN -0.687 7.426 8.270 0.008 0.162 0.502 16 F N 4.269 124.013 119.950 -0.343 0.000 2.051 16 F HA -0.371 3.806 4.527 -0.584 0.000 0.296 16 F C 1.087 176.497 175.800 -0.649 0.000 1.122 16 F CA 2.060 59.649 58.000 -0.685 0.000 1.201 16 F CB -0.080 38.302 39.000 -1.030 0.000 0.978 16 F HN 0.157 8.399 8.300 -0.096 0.000 0.472 17 Y N -2.033 117.574 120.300 -1.155 0.000 2.256 17 Y HA -0.539 3.254 4.550 -1.263 0.000 0.288 17 Y C 1.322 176.989 175.900 -0.388 0.000 1.155 17 Y CA 2.556 60.134 58.100 -0.870 0.000 1.203 17 Y CB -0.967 37.212 38.460 -0.467 0.000 0.980 17 Y HN -0.529 7.307 8.280 -0.741 0.000 0.530 18 Q N -0.403 118.587 119.800 -1.349 0.000 2.079 18 Q HA -0.428 3.358 4.340 -0.925 0.000 0.200 18 Q C 1.690 177.441 176.000 -0.415 0.000 0.974 18 Q CA 3.363 58.614 55.803 -0.919 0.000 0.840 18 Q CB -0.508 27.778 28.738 -0.754 0.000 0.898 18 Q HN -0.111 7.231 8.270 -1.383 0.099 0.430 19 D N -0.243 119.991 120.400 -0.277 0.000 2.182 19 D HA -0.260 4.340 4.640 -0.067 0.000 0.201 19 D C 2.691 178.909 176.300 -0.138 0.000 0.986 19 D CA 3.323 57.275 54.000 -0.081 0.000 0.847 19 D CB -0.097 40.822 40.800 0.199 0.000 0.942 19 D HN -0.500 7.689 8.370 -0.301 0.000 0.467 20 L N -1.605 119.427 121.223 -0.319 0.000 1.943 20 L HA -0.419 3.645 4.340 -0.459 0.000 0.215 20 L C 2.050 178.652 176.870 -0.447 0.000 1.074 20 L CA 2.967 57.456 54.840 -0.586 0.000 0.759 20 L CB -0.112 41.222 42.059 -1.207 0.000 0.888 20 L HN -0.868 7.001 8.230 -0.405 0.118 0.433 21 K N -4.306 115.967 120.400 -0.212 0.000 2.362 21 K HA -0.240 4.173 4.320 0.155 0.000 0.200 21 K C 2.341 178.925 176.600 -0.028 0.000 1.046 21 K CA 2.456 58.779 56.287 0.060 0.000 0.952 21 K CB -0.745 31.879 32.500 0.207 0.000 0.753 21 K HN -0.756 7.397 8.250 -0.162 0.000 0.466 22 D N 0.550 120.895 120.400 -0.091 0.000 2.178 22 D HA -0.096 4.511 4.640 -0.056 0.000 0.202 22 D C 1.142 177.417 176.300 -0.043 0.000 0.974 22 D CA 2.342 56.301 54.000 -0.068 0.000 0.841 22 D CB 0.214 40.965 40.800 -0.082 0.000 0.953 22 D HN -0.015 8.223 8.370 -0.143 0.046 0.478 23 R N -3.808 116.660 120.500 -0.053 0.000 2.317 23 R HA 0.065 4.392 4.340 -0.022 0.000 0.208 23 R C -1.229 175.059 176.300 -0.020 0.000 0.914 23 R CA -0.311 55.768 56.100 -0.035 0.000 1.060 23 R CB 0.421 30.697 30.300 -0.040 0.000 1.015 23 R HN -0.790 7.429 8.270 -0.086 0.000 0.498 24 D N -2.259 118.137 120.400 -0.006 0.000 2.689 24 D HA -0.242 4.446 4.640 0.080 0.000 0.237 24 D C 0.350 176.674 176.300 0.040 0.000 1.148 24 D CA 0.686 54.709 54.000 0.039 0.000 0.656 24 D CB -0.950 39.874 40.800 0.039 0.000 1.050 24 D HN -0.672 7.492 8.370 -0.018 0.196 0.426 25 V N -1.795 118.114 119.914 -0.008 0.000 3.026 25 V HA -0.291 3.829 4.120 -0.000 0.000 0.265 25 V C 0.049 176.215 176.094 0.121 0.000 1.121 25 V CA 1.745 64.038 62.300 -0.012 0.000 1.142 25 V CB 0.497 32.207 31.823 -0.189 0.000 0.730 25 V HN -0.569 7.573 8.190 -0.081 0.000 0.503 26 T N -1.629 113.065 114.554 0.234 0.000 4.242 26 T HA -0.352 4.155 4.350 0.261 0.000 0.327 26 T C -0.730 174.135 174.700 0.275 0.000 0.837 26 T CA 1.122 63.365 62.100 0.239 0.000 1.949 26 T CB -0.969 67.969 68.868 0.117 0.000 1.943 26 T HN -0.161 8.132 8.240 0.227 0.084 0.863 27 F N -3.113 116.836 119.950 -0.000 0.000 2.623 27 F HA -0.114 4.414 4.527 0.001 0.000 0.381 27 F C -1.246 174.527 175.800 -0.046 0.000 1.081 27 F CA 0.502 58.496 58.000 -0.011 0.000 1.293 27 F CB -0.106 38.892 39.000 -0.003 0.000 1.006 27 F HN -0.477 8.159 8.300 0.699 0.084 0.578 28 S N -0.113 115.570 115.700 -0.028 0.000 3.324 28 S HA 0.162 4.443 4.470 -0.315 0.000 0.229 28 S C -1.554 173.002 174.600 -0.072 0.000 1.043 28 S CA 0.573 58.681 58.200 -0.155 0.000 1.107 28 S CB 0.420 63.543 63.200 -0.128 0.000 1.057 28 S HN 0.153 8.511 8.310 0.080 0.000 0.418 29 P HA 0.294 4.710 4.420 -0.006 0.000 0.333 29 P C -0.010 177.308 177.300 0.029 0.000 1.315 29 P CA -0.730 62.375 63.100 0.007 0.000 0.746 29 P CB 0.636 32.346 31.700 0.017 0.000 1.575 30 A N -2.502 120.339 122.820 0.036 0.000 2.285 30 A HA -0.244 4.105 4.320 0.048 0.000 0.214 30 A C 2.149 179.775 177.584 0.071 0.000 1.188 30 A CA 2.369 54.435 52.037 0.049 0.000 0.707 30 A CB -1.064 17.960 19.000 0.040 0.000 0.771 30 A HN 0.273 8.440 8.150 0.028 0.000 0.488 31 T N 1.310 115.914 114.554 0.083 0.000 2.665 31 T HA -0.446 3.963 4.350 0.099 0.000 0.268 31 T C 1.609 176.400 174.700 0.153 0.000 1.035 31 T CA 4.692 66.860 62.100 0.113 0.000 1.151 31 T CB -0.153 68.792 68.868 0.128 0.000 0.862 31 T HN -0.199 7.999 8.240 0.071 0.084 0.438 32 I N -0.800 119.874 120.570 0.174 0.000 2.163 32 I HA -0.537 3.830 4.170 0.328 0.000 0.243 32 I C 1.344 177.589 176.117 0.213 0.000 1.085 32 I CA 3.895 65.338 61.300 0.238 0.000 1.347 32 I CB -0.489 37.621 38.000 0.184 0.000 1.044 32 I HN -0.539 7.755 8.210 0.139 0.000 0.408 33 E N -3.117 117.173 120.200 0.150 0.000 2.118 33 E HA -0.443 3.998 4.350 0.152 0.000 0.195 33 E C 2.018 178.696 176.600 0.130 0.000 0.992 33 E CA 2.509 58.989 56.400 0.132 0.000 0.804 33 E CB -0.808 28.946 29.700 0.090 0.000 0.741 33 E HN 0.410 8.841 8.360 0.119 0.000 0.458 34 N N -0.420 118.355 118.700 0.124 0.000 2.120 34 N HA -0.252 4.543 4.740 0.093 0.000 0.188 34 N C 1.868 177.466 175.510 0.145 0.000 1.024 34 N CA 2.603 55.721 53.050 0.113 0.000 0.852 34 N CB -0.157 38.388 38.487 0.097 0.000 1.003 34 N HN -0.696 7.646 8.380 0.122 0.111 0.424 35 E N -0.374 119.948 120.200 0.204 0.000 2.085 35 E HA -0.389 4.122 4.350 0.268 0.000 0.194 35 E C 2.386 179.147 176.600 0.267 0.000 0.994 35 E CA 2.609 59.183 56.400 0.291 0.000 0.801 35 E CB -0.585 29.328 29.700 0.354 0.000 0.743 35 E HN -0.539 7.944 8.360 0.205 0.000 0.453 36 L N -1.288 120.016 121.223 0.135 0.000 2.081 36 L HA -0.352 3.375 4.340 -1.022 0.000 0.212 36 L C 2.002 178.837 176.870 -0.058 0.000 1.080 36 L CA 2.819 57.514 54.840 -0.241 0.000 0.754 36 L CB -0.139 41.875 42.059 -0.076 0.000 0.893 36 L HN -0.870 7.514 8.230 0.258 0.000 0.433 37 I N -0.776 119.823 120.570 0.048 0.000 2.133 37 I HA -0.414 3.905 4.170 0.041 -0.125 0.238 37 I C 2.066 178.223 176.117 0.065 0.000 1.074 37 I CA 2.927 64.259 61.300 0.054 0.000 1.342 37 I CB -0.184 37.849 38.000 0.054 0.000 1.053 37 I HN -0.497 7.729 8.210 0.077 0.030 0.404 38 K N -1.448 119.007 120.400 0.091 0.000 2.360 38 K HA -0.302 4.031 4.320 0.021 0.000 0.201 38 K C 2.312 178.924 176.600 0.020 0.000 1.046 38 K CA 2.921 59.243 56.287 0.059 0.000 0.945 38 K CB -0.578 31.964 32.500 0.071 0.000 0.750 38 K HN -0.783 7.535 8.250 0.114 0.000 0.464 39 F N -0.588 119.331 119.950 -0.052 0.000 2.059 39 F HA -0.168 4.362 4.527 0.006 0.000 0.289 39 F C 1.283 177.070 175.800 -0.021 0.000 1.128 39 F CA 3.498 61.463 58.000 -0.058 0.000 1.181 39 F CB 0.704 39.526 39.000 -0.297 0.000 1.012 39 F HN -0.663 7.620 8.300 0.247 0.164 0.473 40 c N 0.319 119.017 118.600 0.164 0.000 2.398 40 c HA -0.365 4.233 4.570 0.047 0.000 0.279 40 c C 2.298 176.384 174.090 -0.008 0.000 1.250 40 c CA 2.068 58.436 56.329 0.066 0.000 1.786 40 c CB -1.501 41.041 42.510 0.054 0.000 2.018 40 c HN 0.176 8.497 8.230 0.151 0.000 0.494 41 R N -1.444 119.050 120.500 -0.009 0.000 2.193 41 R HA -0.130 4.189 4.340 -0.034 0.000 0.213 41 R C 1.210 177.479 176.300 -0.052 0.000 1.055 41 R CA 1.996 58.078 56.100 -0.031 0.000 0.995 41 R CB -0.090 30.198 30.300 -0.021 0.000 0.893 41 R HN -0.264 7.965 8.270 0.011 0.047 0.459 42 E N -3.591 116.568 120.200 -0.068 0.000 2.572 42 E HA 0.154 4.462 4.350 -0.070 0.000 0.220 42 E C 0.156 176.705 176.600 -0.085 0.000 0.945 42 E CA -0.425 55.925 56.400 -0.084 0.000 1.070 42 E CB 1.674 31.309 29.700 -0.109 0.000 1.090 42 E HN -0.408 7.888 8.360 -0.069 0.023 0.506 43 A N 0.980 123.758 122.820 -0.071 0.000 1.877 43 A HA -0.303 4.018 4.320 0.002 0.000 0.218 43 A C -0.369 177.190 177.584 -0.042 0.000 1.301 43 A CA 3.174 55.194 52.037 -0.028 0.000 0.699 43 A CB 0.217 19.194 19.000 -0.037 0.000 0.844 43 A HN 0.089 8.204 8.150 -0.058 0.000 0.464 44 R N -3.420 117.026 120.500 -0.091 0.000 2.753 44 R HA 0.044 4.356 4.340 -0.047 0.000 0.272 44 R C 0.166 176.405 176.300 -0.100 0.000 1.034 44 R CA -0.982 55.075 56.100 -0.072 0.000 0.869 44 R CB 1.257 31.532 30.300 -0.042 0.000 1.264 44 R HN -0.440 7.745 8.270 -0.141 0.000 0.481 45 G N 0.456 109.212 108.800 -0.073 0.000 2.547 45 G HA2 -0.297 3.619 3.960 -0.073 0.000 0.221 45 G HA3 -0.297 3.629 3.960 -0.057 0.000 0.221 45 G C 0.332 175.171 174.900 -0.101 0.000 1.140 45 G CA 2.450 47.505 45.100 -0.075 0.000 0.760 45 G HN 0.439 8.700 8.290 -0.049 0.000 0.583 46 K N -0.080 120.243 120.400 -0.130 0.000 2.211 46 K HA -0.031 4.213 4.320 -0.127 0.000 0.201 46 K C 2.120 178.595 176.600 -0.210 0.000 1.052 46 K CA 1.895 58.083 56.287 -0.166 0.000 0.973 46 K CB 0.487 32.842 32.500 -0.242 0.000 0.766 46 K HN -0.081 8.098 8.250 -0.118 0.000 0.466 47 E N -0.032 119.995 120.200 -0.289 0.000 2.463 47 E HA -0.281 3.682 4.350 -0.645 0.000 0.201 47 E C 1.332 177.689 176.600 -0.404 0.000 1.045 47 E CA 2.391 58.465 56.400 -0.545 0.000 0.872 47 E CB -0.801 28.450 29.700 -0.749 0.000 0.797 47 E HN 0.440 8.660 8.360 -0.234 0.000 0.538 48 N N -3.558 115.012 118.700 -0.217 0.000 2.353 48 N HA -0.061 4.741 4.740 -0.125 -0.137 0.185 48 N C -0.359 175.095 175.510 -0.094 0.000 1.098 48 N CA 1.531 54.500 53.050 -0.135 0.000 0.872 48 N CB 0.646 39.068 38.487 -0.109 0.000 0.970 48 N HN -0.362 7.829 8.380 -0.193 0.074 0.467 49 R N -0.914 119.539 120.500 -0.079 0.000 2.140 49 R HA 0.088 4.406 4.340 -0.037 0.000 0.200 49 R C 2.184 178.532 176.300 0.080 0.000 1.069 49 R CA 0.162 56.255 56.100 -0.012 0.000 1.088 49 R CB 0.957 31.256 30.300 -0.001 0.000 1.012 49 R HN -0.263 7.757 8.270 -0.115 0.181 0.500 50 L N -2.642 118.630 121.223 0.081 0.000 2.187 50 L HA -0.228 4.341 4.340 0.382 0.000 0.213 50 L C 1.083 178.070 176.870 0.195 0.000 1.100 50 L CA 3.068 58.024 54.840 0.193 0.000 0.765 50 L CB -1.802 40.321 42.059 0.108 0.000 0.904 50 L HN -0.374 7.848 8.230 -0.013 0.000 0.437 51 c N -6.574 112.084 118.600 0.096 0.000 2.533 51 c HA 0.054 4.708 4.570 0.140 0.000 0.272 51 c C 1.665 175.800 174.090 0.075 0.000 1.371 51 c CA -0.400 55.988 56.329 0.099 0.000 1.758 51 c CB -1.234 41.319 42.510 0.071 0.000 1.972 51 c HN -0.693 7.504 8.230 0.028 0.050 0.522 52 Y N 2.809 123.039 120.300 -0.118 0.000 2.274 52 Y HA -0.315 4.152 4.550 -0.139 0.000 0.290 52 Y C 0.383 176.160 175.900 -0.205 0.000 1.145 52 Y CA 2.207 60.175 58.100 -0.220 0.000 1.203 52 Y CB -0.519 37.714 38.460 -0.379 0.000 0.984 52 Y HN -0.628 7.710 8.280 0.096 0.000 0.533 53 Y N -5.991 114.128 120.300 -0.302 0.000 2.457 53 Y HA -0.240 3.965 4.550 -0.575 0.000 0.292 53 Y C 2.181 177.983 175.900 -0.163 0.000 1.125 53 Y CA 2.503 60.396 58.100 -0.345 0.000 1.254 53 Y CB -0.363 37.973 38.460 -0.207 0.000 1.012 53 Y HN -0.782 7.384 8.280 -0.160 0.018 0.555 54 I N -2.739 117.871 120.570 0.067 0.000 2.494 54 I HA -0.100 4.107 4.170 0.061 0.000 0.250 54 I C 1.012 177.149 176.117 0.034 0.000 1.112 54 I CA 0.255 61.593 61.300 0.063 0.000 1.438 54 I CB -0.333 37.722 38.000 0.092 0.000 1.111 54 I HN -0.827 7.273 8.210 0.071 0.154 0.431 55 G N -3.601 105.213 108.800 0.024 0.000 2.321 55 G HA2 -0.226 3.741 3.960 0.012 0.000 0.174 55 G HA3 -0.226 3.749 3.960 0.026 0.000 0.174 55 G C -0.822 174.103 174.900 0.041 0.000 1.008 55 G CA -0.116 44.999 45.100 0.025 0.000 0.739 55 G HN -0.121 8.184 8.290 0.025 0.000 0.502 56 A N 0.643 123.492 122.820 0.048 0.000 2.238 56 A HA 0.096 4.443 4.320 0.045 0.000 0.208 56 A C -0.862 176.749 177.584 0.044 0.000 1.177 56 A CA 0.413 52.477 52.037 0.046 0.000 0.804 56 A CB 0.580 19.606 19.000 0.043 0.000 0.823 56 A HN -0.402 7.779 8.150 0.052 0.000 0.482 57 T N -3.620 110.968 114.554 0.056 0.000 2.943 57 T HA 0.046 4.411 4.350 0.026 0.000 0.284 57 T C 0.256 174.984 174.700 0.046 0.000 1.015 57 T CA -0.792 61.337 62.100 0.048 0.000 1.042 57 T CB 2.718 71.624 68.868 0.062 0.000 1.055 57 T HN -0.669 7.553 8.240 0.069 0.059 0.500 58 D N 1.006 121.419 120.400 0.022 0.000 2.371 58 D HA -0.052 4.602 4.640 0.024 0.000 0.221 58 D C -0.006 176.307 176.300 0.022 0.000 0.986 58 D CA 1.850 55.861 54.000 0.017 0.000 0.899 58 D CB -0.102 40.699 40.800 0.000 0.000 0.902 58 D HN 0.394 8.768 8.370 0.006 0.000 0.530 59 D N -2.131 118.289 120.400 0.034 0.000 2.366 59 D HA 0.040 4.685 4.640 0.008 0.000 0.205 59 D C -0.477 175.941 176.300 0.196 0.000 1.022 59 D CA 0.386 54.407 54.000 0.034 0.000 0.868 59 D CB 0.890 41.611 40.800 -0.131 0.000 0.953 59 D HN -0.545 7.761 8.370 0.040 0.088 0.514 60 A N -1.158 121.798 122.820 0.226 0.000 2.429 60 A HA -0.140 4.307 4.320 0.211 0.000 0.242 60 A C -0.472 177.162 177.584 0.084 0.000 1.088 60 A CA 0.746 52.884 52.037 0.167 0.000 0.784 60 A CB 0.598 19.636 19.000 0.064 0.000 1.038 60 A HN -0.879 7.370 8.150 0.164 0.000 0.501 61 A N -0.399 122.429 122.820 0.013 0.000 2.571 61 A HA 0.279 4.618 4.320 0.032 0.000 0.274 61 A C -1.052 176.530 177.584 -0.003 0.000 1.196 61 A CA 0.282 52.329 52.037 0.016 0.000 0.957 61 A CB 0.680 19.697 19.000 0.028 0.000 1.150 61 A HN 0.702 8.805 8.150 -0.078 0.000 0.539 62 T N -3.345 111.200 114.554 -0.015 0.000 2.906 62 T HA 0.236 4.584 4.350 -0.002 0.000 0.295 62 T C -0.173 174.530 174.700 0.005 0.000 1.075 62 T CA -0.947 61.148 62.100 -0.009 0.000 1.005 62 T CB 2.423 71.278 68.868 -0.022 0.000 1.136 62 T HN -0.427 7.799 8.240 -0.023 0.000 0.498 63 K N 0.380 120.786 120.400 0.011 0.000 2.501 63 K HA 0.279 4.612 4.320 0.022 0.000 0.204 63 K C 1.245 177.858 176.600 0.021 0.000 1.067 63 K CA -0.012 56.286 56.287 0.018 0.000 1.060 63 K CB 0.620 33.130 32.500 0.017 0.000 0.873 63 K HN 0.303 8.558 8.250 0.008 0.000 0.540 64 I N -1.789 118.794 120.570 0.020 0.000 3.083 64 I HA -0.226 3.956 4.170 0.020 0.000 0.273 64 I C 1.144 177.283 176.117 0.036 0.000 1.297 64 I CA 2.186 63.500 61.300 0.024 0.000 1.452 64 I CB -0.664 37.348 38.000 0.020 0.000 1.078 64 I HN -0.230 7.989 8.210 0.016 0.000 0.484 65 I N 3.163 123.759 120.570 0.043 0.000 2.300 65 I HA -0.573 3.638 4.170 0.070 0.000 0.252 65 I C 1.188 177.340 176.117 0.060 0.000 1.119 65 I CA 3.090 64.425 61.300 0.059 0.000 1.384 65 I CB -0.905 37.130 38.000 0.058 0.000 1.062 65 I HN -0.133 8.041 8.210 0.038 0.058 0.426 66 N N -0.277 118.450 118.700 0.045 0.000 2.205 66 N HA -0.336 4.431 4.740 0.046 0.000 0.186 66 N C 1.447 176.978 175.510 0.034 0.000 1.015 66 N CA 2.604 55.677 53.050 0.039 0.000 0.862 66 N CB -0.558 37.946 38.487 0.028 0.000 0.986 66 N HN -0.568 7.816 8.380 0.038 0.019 0.429 67 E N -1.239 118.979 120.200 0.030 0.000 2.401 67 E HA -0.211 4.146 4.350 0.012 0.000 0.199 67 E C 1.037 177.655 176.600 0.029 0.000 1.023 67 E CA 2.157 58.571 56.400 0.022 0.000 0.859 67 E CB -0.466 29.245 29.700 0.018 0.000 0.780 67 E HN -0.217 8.039 8.360 0.032 0.122 0.523 68 V N -2.424 117.522 119.914 0.053 0.000 2.949 68 V HA 0.013 4.163 4.120 0.051 0.000 0.245 68 V C 1.217 177.352 176.094 0.068 0.000 1.086 68 V CA 2.160 64.504 62.300 0.074 0.000 1.097 68 V CB 0.284 32.188 31.823 0.135 0.000 0.762 68 V HN -0.126 7.918 8.190 0.060 0.183 0.470 69 S N 0.637 116.378 115.700 0.067 0.000 2.395 69 S HA -0.239 4.282 4.470 0.086 0.000 0.225 69 S C 1.995 176.603 174.600 0.013 0.000 1.027 69 S CA 3.016 61.252 58.200 0.060 0.000 0.965 69 S CB 0.156 63.397 63.200 0.068 0.000 0.812 69 S HN -0.453 7.775 8.310 0.062 0.120 0.482 70 K N 1.483 121.892 120.400 0.015 0.000 1.978 70 K HA -0.157 4.177 4.320 0.024 0.000 0.214 70 K C 0.645 177.280 176.600 0.058 0.000 1.049 70 K CA 3.365 59.666 56.287 0.023 0.000 0.939 70 K CB -2.012 30.495 32.500 0.012 0.000 0.721 70 K HN -0.626 7.637 8.250 0.022 0.000 0.441 71 P HA 0.095 4.606 4.420 0.152 0.000 0.224 71 P C 1.203 178.461 177.300 -0.070 0.000 1.157 71 P CA 1.384 64.511 63.100 0.045 0.000 0.799 71 P CB 0.139 31.807 31.700 -0.053 0.000 0.809 72 L N -0.495 120.640 121.223 -0.147 0.000 2.043 72 L HA -0.407 3.781 4.340 -0.254 0.000 0.212 72 L C 1.347 177.940 176.870 -0.462 0.000 1.075 72 L CA 2.839 57.553 54.840 -0.210 0.000 0.752 72 L CB -0.778 41.258 42.059 -0.037 0.000 0.891 72 L HN -0.466 7.719 8.230 -0.075 0.000 0.432 73 A N -6.024 116.363 122.820 -0.723 0.000 2.131 73 A HA -0.301 3.092 4.320 -1.545 0.000 0.220 73 A C 0.943 177.743 177.584 -1.307 0.000 1.158 73 A CA 2.148 53.464 52.037 -1.201 0.000 0.665 73 A CB -0.475 17.835 19.000 -1.149 0.000 0.795 73 A HN 0.059 7.903 8.150 -0.510 0.000 0.460 74 H N -7.355 111.195 119.070 -0.866 0.000 3.255 74 H HA 0.203 4.392 4.556 -0.613 0.000 0.256 74 H C -0.470 174.436 175.328 -0.703 0.000 1.049 74 H CA 0.420 56.045 56.048 -0.706 0.000 1.202 74 H CB 2.269 31.816 29.762 -0.358 0.000 1.497 74 H HN -0.291 7.403 8.280 -0.674 0.182 0.503 75 H N -5.078 113.857 119.070 -0.225 0.000 3.109 75 H HA -0.250 3.727 4.556 -0.964 0.000 0.245 75 H C -0.300 174.816 175.328 -0.353 0.000 1.187 75 H CA 1.336 57.075 56.048 -0.515 0.000 1.136 75 H CB -2.774 26.782 29.762 -0.345 0.000 1.243 75 H HN 0.255 8.026 8.280 -0.683 0.099 0.328 76 I N -2.403 118.062 120.570 -0.175 0.000 2.260 76 I HA 0.083 4.208 4.170 -0.074 0.000 0.237 76 I C 0.213 176.269 176.117 -0.103 0.000 1.075 76 I CA 2.560 63.794 61.300 -0.109 0.000 1.376 76 I CB -1.619 36.319 38.000 -0.103 0.000 1.107 76 I HN -0.611 7.444 8.210 -0.183 0.046 0.420 77 P HA 0.142 4.532 4.420 -0.051 0.000 0.251 77 P C 0.767 178.031 177.300 -0.060 0.000 1.223 77 P CA 1.241 64.300 63.100 -0.069 0.000 0.796 77 P CB -0.472 31.193 31.700 -0.059 0.000 1.068 78 V N -6.430 113.417 119.914 -0.112 0.000 2.495 78 V HA -0.546 3.548 4.120 -0.043 0.000 0.260 78 V C 0.541 176.652 176.094 0.027 0.000 1.097 78 V CA 2.531 64.784 62.300 -0.077 0.000 1.105 78 V CB -0.415 31.249 31.823 -0.265 0.000 0.678 78 V HN -0.073 7.956 8.190 -0.183 0.051 0.469 79 E N -1.331 118.884 120.200 0.025 0.000 2.042 79 E HA -0.221 4.176 4.350 0.077 0.000 0.189 79 E C 1.904 178.528 176.600 0.041 0.000 0.974 79 E CA 2.076 58.507 56.400 0.051 0.000 0.806 79 E CB 0.291 30.018 29.700 0.046 0.000 0.769 79 E HN 0.004 8.300 8.360 -0.008 0.059 0.451 80 K N -1.286 119.126 120.400 0.020 0.000 2.432 80 K HA -0.115 4.219 4.320 0.023 0.000 0.196 80 K C 2.529 179.139 176.600 0.018 0.000 1.038 80 K CA 1.910 58.206 56.287 0.016 0.000 0.986 80 K CB -0.577 31.925 32.500 0.003 0.000 0.782 80 K HN -0.447 7.807 8.250 0.007 0.000 0.485 81 I N 0.846 121.428 120.570 0.020 0.000 2.181 81 I HA -0.570 3.610 4.170 0.016 0.000 0.247 81 I C 1.348 177.488 176.117 0.038 0.000 1.081 81 I CA 3.806 65.123 61.300 0.028 0.000 1.340 81 I CB -0.239 37.785 38.000 0.040 0.000 1.036 81 I HN 0.333 8.517 8.210 0.015 0.036 0.417 82 c N -2.698 115.933 118.600 0.051 0.000 2.422 82 c HA -0.236 4.369 4.570 0.059 0.000 0.279 82 c C 2.396 176.505 174.090 0.032 0.000 1.305 82 c CA 2.170 58.531 56.329 0.054 0.000 1.757 82 c CB -2.115 40.438 42.510 0.073 0.000 1.962 82 c HN -0.164 8.091 8.230 0.057 0.010 0.499 83 E N -1.889 118.326 120.200 0.025 0.000 2.347 83 E HA -0.146 4.212 4.350 0.013 0.000 0.196 83 E C 1.276 177.879 176.600 0.005 0.000 1.008 83 E CA 1.620 58.029 56.400 0.014 0.000 0.852 83 E CB -0.913 28.794 29.700 0.013 0.000 0.783 83 E HN -0.083 8.152 8.360 0.028 0.142 0.505 84 K N -1.807 118.596 120.400 0.005 0.000 2.244 84 K HA 0.065 4.382 4.320 -0.005 0.000 0.200 84 K C 2.018 178.615 176.600 -0.006 0.000 1.052 84 K CA 0.988 57.274 56.287 -0.001 0.000 0.980 84 K CB 0.411 32.911 32.500 0.000 0.000 0.838 84 K HN -0.427 7.660 8.250 0.012 0.171 0.481 85 L N 0.359 121.582 121.223 0.001 0.000 2.083 85 L HA -0.323 4.007 4.340 -0.017 0.000 0.209 85 L C 1.445 178.291 176.870 -0.040 0.000 1.083 85 L CA 3.158 57.991 54.840 -0.012 0.000 0.752 85 L CB -0.942 41.125 42.059 0.013 0.000 0.899 85 L HN 0.094 8.332 8.230 0.013 0.000 0.433 86 K N -1.279 119.104 120.400 -0.028 0.000 2.113 86 K HA -0.342 4.049 4.320 -0.052 -0.102 0.208 86 K C 1.305 177.880 176.600 -0.041 0.000 1.047 86 K CA 3.086 59.352 56.287 -0.036 0.000 0.928 86 K CB -0.205 32.287 32.500 -0.014 0.000 0.716 86 K HN -0.203 8.041 8.250 -0.009 0.000 0.446 87 K N -4.306 116.076 120.400 -0.031 0.000 2.243 87 K HA -0.074 4.229 4.320 -0.029 0.000 0.201 87 K C 2.176 178.754 176.600 -0.036 0.000 1.051 87 K CA 1.089 57.358 56.287 -0.029 0.000 0.970 87 K CB -0.252 32.237 32.500 -0.018 0.000 0.755 87 K HN -0.764 7.336 8.250 -0.023 0.136 0.465 88 K N -1.384 118.990 120.400 -0.043 0.000 2.002 88 K HA -0.182 4.116 4.320 -0.038 0.000 0.209 88 K C 0.183 176.736 176.600 -0.079 0.000 1.048 88 K CA 1.703 57.959 56.287 -0.052 0.000 0.930 88 K CB 0.340 32.811 32.500 -0.049 0.000 0.714 88 K HN -0.433 7.695 8.250 -0.039 0.098 0.438 89 D N -5.414 114.915 120.400 -0.118 0.000 2.685 89 D HA 0.232 4.812 4.640 -0.100 0.000 0.236 89 D C -0.271 175.933 176.300 -0.161 0.000 1.233 89 D CA -0.260 53.652 54.000 -0.146 0.000 0.760 89 D CB 2.407 43.082 40.800 -0.208 0.000 1.410 89 D HN -0.330 7.970 8.370 -0.117 0.000 0.439 90 S N 1.253 116.879 115.700 -0.124 0.000 2.447 90 S HA -0.289 4.131 4.470 -0.083 0.000 0.233 90 S C 1.026 175.540 174.600 -0.143 0.000 1.006 90 S CA 2.203 60.342 58.200 -0.102 0.000 0.957 90 S CB 0.021 63.186 63.200 -0.059 0.000 0.773 90 S HN 0.429 8.678 8.310 -0.102 0.000 0.507 91 Q N 0.236 119.895 119.800 -0.234 0.000 2.364 91 Q HA -0.192 4.081 4.340 -0.112 0.000 0.209 91 Q C 1.265 177.058 176.000 -0.346 0.000 0.977 91 Q CA 1.965 57.608 55.803 -0.266 0.000 0.885 91 Q CB -0.756 27.790 28.738 -0.320 0.000 0.941 91 Q HN -0.164 8.054 8.270 -0.250 -0.098 0.464 92 I N -3.210 117.109 120.570 -0.418 0.000 2.716 92 I HA -0.203 3.899 4.170 -0.113 0.000 0.259 92 I C 1.106 177.194 176.117 -0.047 0.000 1.172 92 I CA 0.635 61.803 61.300 -0.220 0.000 1.478 92 I CB -0.043 37.836 38.000 -0.203 0.000 1.104 92 I HN -0.681 7.224 8.210 -0.400 0.065 0.439 93 c N -1.859 116.707 118.600 -0.057 0.000 2.551 93 c HA 0.015 4.591 4.570 0.010 0.000 0.277 93 c C 1.704 175.793 174.090 -0.002 0.000 1.349 93 c CA 0.214 56.536 56.329 -0.011 0.000 1.750 93 c CB -0.113 42.392 42.510 -0.009 0.000 2.058 93 c HN -0.374 7.684 8.230 -0.101 0.111 0.518 94 E N 0.633 120.825 120.200 -0.013 0.000 2.401 94 E HA -0.327 4.030 4.350 0.012 0.000 0.199 94 E C 1.537 178.146 176.600 0.014 0.000 1.023 94 E CA 2.317 58.720 56.400 0.005 0.000 0.859 94 E CB -1.008 28.693 29.700 0.002 0.000 0.780 94 E HN -0.190 8.145 8.360 -0.041 0.000 0.523 95 L N -1.086 120.140 121.223 0.006 0.000 2.013 95 L HA -0.390 3.944 4.340 -0.011 0.000 0.212 95 L C 1.387 178.225 176.870 -0.053 0.000 1.073 95 L CA 2.395 57.217 54.840 -0.030 0.000 0.753 95 L CB -0.377 41.644 42.059 -0.064 0.000 0.890 95 L HN -0.354 7.824 8.230 0.009 0.057 0.432 96 K N -4.914 115.469 120.400 -0.029 0.000 3.290 96 K HA -0.463 3.922 4.320 0.108 0.000 0.309 96 K C -0.835 175.894 176.600 0.214 0.000 1.207 96 K CA 1.644 57.975 56.287 0.073 0.000 0.939 96 K CB -0.984 31.556 32.500 0.068 0.000 1.230 96 K HN -0.412 7.819 8.250 -0.023 0.005 0.428 97 Y N -7.135 113.182 120.300 0.028 0.000 4.079 97 Y HA -0.277 4.285 4.550 0.021 0.000 0.223 97 Y C -0.491 175.421 175.900 0.020 0.000 1.155 97 Y CA 1.076 59.190 58.100 0.023 0.000 1.805 97 Y CB -2.314 36.161 38.460 0.024 0.000 1.571 97 Y HN -0.222 7.857 8.280 -0.123 0.127 0.654 98 D N -3.368 117.109 120.400 0.129 0.000 2.059 98 D HA 0.039 4.729 4.640 0.083 0.000 0.398 98 D C -0.929 175.404 176.300 0.054 0.000 1.003 98 D CA 0.224 54.276 54.000 0.087 0.000 0.916 98 D CB 1.964 42.815 40.800 0.085 0.000 1.647 98 D HN -0.587 7.807 8.370 0.090 0.030 0.529 99 K N -3.240 117.186 120.400 0.043 0.000 1.782 99 K HA -0.430 4.101 4.320 0.027 -0.195 0.503 99 K C -1.743 174.876 176.600 0.031 0.000 1.802 99 K CA 0.936 57.242 56.287 0.031 0.000 0.860 99 K CB -1.158 31.357 32.500 0.026 0.000 1.373 99 K HN -0.372 7.905 8.250 0.044 0.000 0.711 100 Q N -1.819 117.998 119.800 0.029 0.000 2.495 100 Q HA 0.247 4.603 4.340 0.027 0.000 0.287 100 Q C -0.977 175.039 176.000 0.026 0.000 1.078 100 Q CA -0.877 54.943 55.803 0.027 0.000 0.793 100 Q CB 1.868 30.622 28.738 0.027 0.000 1.459 100 Q HN -0.037 8.250 8.270 0.028 0.000 0.422 101 I N -1.478 119.107 120.570 0.025 0.000 3.174 101 I HA 0.442 4.627 4.170 0.025 0.000 0.313 101 I C -0.873 175.258 176.117 0.024 0.000 1.155 101 I CA -2.166 59.149 61.300 0.025 0.000 0.977 101 I CB 1.660 39.675 38.000 0.025 0.000 1.248 101 I HN 0.224 8.449 8.210 0.024 0.000 0.453 102 D N 0.522 120.937 120.400 0.026 0.000 2.367 102 D HA 0.132 4.786 4.640 0.023 0.000 0.207 102 D C 1.631 177.945 176.300 0.024 0.000 1.034 102 D CA 1.214 55.229 54.000 0.025 0.000 0.861 102 D CB 0.513 41.329 40.800 0.026 0.000 0.943 102 D HN 0.245 8.631 8.370 0.027 0.000 0.515 103 L N 0.154 121.392 121.223 0.025 0.000 2.261 103 L HA -0.187 4.168 4.340 0.025 0.000 0.216 103 L C 1.365 178.247 176.870 0.019 0.000 1.114 103 L CA 1.777 56.632 54.840 0.025 0.000 0.777 103 L CB -1.151 40.925 42.059 0.027 0.000 0.910 103 L HN -0.071 8.175 8.230 0.027 0.000 0.440 104 S N -1.899 113.812 115.700 0.018 0.000 2.520 104 S HA -0.232 4.247 4.470 0.015 0.000 0.249 104 S C 0.712 175.319 174.600 0.012 0.000 0.983 104 S CA 2.768 60.977 58.200 0.015 0.000 0.958 104 S CB -0.261 62.949 63.200 0.015 0.000 0.750 104 S HN 0.123 8.414 8.310 0.020 0.031 0.527 105 T N -0.299 114.262 114.554 0.012 0.000 3.087 105 T HA 0.280 4.634 4.350 0.006 0.000 0.283 105 T C -1.057 173.647 174.700 0.006 0.000 0.956 105 T CA 0.318 62.423 62.100 0.008 0.000 0.894 105 T CB 0.843 69.716 68.868 0.008 0.000 1.160 105 T HN -0.547 7.623 8.240 0.014 0.079 0.532 106 V N -3.822 116.098 119.914 0.010 0.000 3.382 106 V HA 0.379 4.500 4.120 0.001 0.000 0.296 106 V C -1.029 175.071 176.094 0.010 0.000 1.529 106 V CA -1.677 60.628 62.300 0.008 0.000 1.048 106 V CB 1.427 33.256 31.823 0.011 0.000 0.878 106 V HN -0.520 7.550 8.190 0.013 0.128 0.442 107 D N 1.993 122.401 120.400 0.014 0.000 2.586 107 D HA -0.215 4.439 4.640 0.024 0.000 0.234 107 D C 1.496 177.803 176.300 0.012 0.000 1.132 107 D CA 0.972 54.982 54.000 0.017 0.000 0.860 107 D CB 1.144 41.955 40.800 0.017 0.000 1.159 107 D HN -0.335 8.043 8.370 0.013 0.000 0.490 108 L N 4.567 125.801 121.223 0.018 0.000 2.189 108 L HA -0.380 3.958 4.340 -0.003 0.000 0.214 108 L C 1.209 178.084 176.870 0.008 0.000 1.097 108 L CA 2.611 57.459 54.840 0.012 0.000 0.764 108 L CB -0.526 41.552 42.059 0.032 0.000 0.900 108 L HN 0.630 8.876 8.230 0.028 0.000 0.436 109 K N -4.203 116.205 120.400 0.015 0.000 2.148 109 K HA -0.358 3.971 4.320 0.015 0.000 0.204 109 K C 1.887 178.489 176.600 0.004 0.000 1.050 109 K CA 2.608 58.903 56.287 0.013 0.000 0.942 109 K CB -0.128 32.382 32.500 0.017 0.000 0.724 109 K HN -0.776 7.680 8.250 0.019 -0.195 0.446 110 K N -0.598 119.803 120.400 0.001 0.000 2.186 110 K HA -0.169 4.149 4.320 -0.003 0.000 0.202 110 K C 0.278 176.870 176.600 -0.013 0.000 1.052 110 K CA 1.428 57.712 56.287 -0.004 0.000 0.965 110 K CB 0.478 32.977 32.500 -0.001 0.000 0.746 110 K HN -0.392 7.708 8.250 0.003 0.151 0.457 111 L N -1.241 119.970 121.223 -0.019 0.000 2.425 111 L HA 0.014 4.334 4.340 -0.034 0.000 0.225 111 L C -0.842 175.999 176.870 -0.048 0.000 1.222 111 L CA 0.417 55.236 54.840 -0.035 0.000 0.832 111 L CB 0.304 42.337 42.059 -0.043 0.000 1.238 111 L HN -0.689 7.533 8.230 -0.014 0.000 0.533 112 R N -2.166 118.291 120.500 -0.071 0.000 2.832 112 R HA 0.192 4.486 4.340 -0.077 0.000 0.271 112 R C 1.009 177.212 176.300 -0.162 0.000 0.996 112 R CA -1.106 54.938 56.100 -0.093 0.000 0.977 112 R CB 2.049 32.302 30.300 -0.079 0.000 1.168 112 R HN 0.036 8.261 8.270 -0.075 0.000 0.482 113 V N 4.659 124.446 119.914 -0.211 0.000 2.370 113 V HA -0.468 3.279 4.120 -0.621 0.000 0.252 113 V C 1.247 177.110 176.094 -0.384 0.000 1.068 113 V CA 4.527 66.575 62.300 -0.420 0.000 1.061 113 V CB -0.391 31.223 31.823 -0.347 0.000 0.656 113 V HN 0.532 8.633 8.190 -0.148 0.000 0.455 114 K N -1.228 119.044 120.400 -0.214 0.000 2.152 114 K HA -0.253 3.979 4.320 -0.147 0.000 0.206 114 K C 1.358 177.870 176.600 -0.146 0.000 1.048 114 K CA 2.611 58.807 56.287 -0.152 0.000 0.933 114 K CB -0.507 31.935 32.500 -0.096 0.000 0.721 114 K HN 0.396 8.524 8.250 -0.167 0.022 0.447 115 E N -2.050 118.060 120.200 -0.150 0.000 2.086 115 E HA -0.123 4.163 4.350 -0.107 0.000 0.190 115 E C 2.304 178.811 176.600 -0.156 0.000 0.975 115 E CA 1.695 58.018 56.400 -0.128 0.000 0.813 115 E CB 0.097 29.737 29.700 -0.100 0.000 0.768 115 E HN -0.441 7.693 8.360 -0.156 0.133 0.457 116 L N 0.569 121.665 121.223 -0.211 0.000 2.093 116 L HA -0.293 3.966 4.340 -0.135 0.000 0.208 116 L C 2.171 178.941 176.870 -0.166 0.000 1.085 116 L CA 2.833 57.552 54.840 -0.201 0.000 0.755 116 L CB -0.302 41.605 42.059 -0.253 0.000 0.904 116 L HN -0.257 7.828 8.230 -0.242 0.000 0.435 117 K N -3.859 116.398 120.400 -0.238 0.000 2.442 117 K HA -0.351 4.027 4.320 0.097 0.000 0.200 117 K C 1.093 177.659 176.600 -0.056 0.000 1.045 117 K CA 2.781 59.026 56.287 -0.071 0.000 0.937 117 K CB -0.378 32.066 32.500 -0.093 0.000 0.757 117 K HN -0.121 7.901 8.250 -0.379 0.000 0.474 118 K N -2.671 117.663 120.400 -0.109 0.000 2.242 118 K HA -0.039 4.223 4.320 -0.098 0.000 0.200 118 K C 1.330 177.799 176.600 -0.218 0.000 1.050 118 K CA 1.003 57.212 56.287 -0.129 0.000 0.981 118 K CB 0.294 32.721 32.500 -0.121 0.000 0.795 118 K HN -0.680 7.309 8.250 -0.133 0.182 0.477 119 I N 0.031 120.432 120.570 -0.282 0.000 2.133 119 I HA -0.335 3.447 4.170 -0.646 0.000 0.238 119 I C 1.866 177.510 176.117 -0.789 0.000 1.074 119 I CA 2.508 63.464 61.300 -0.573 0.000 1.342 119 I CB -1.012 36.707 38.000 -0.469 0.000 1.053 119 I HN -0.286 7.690 8.210 -0.204 0.112 0.404 120 L N -5.236 115.790 121.223 -0.328 0.000 2.191 120 L HA -0.364 4.063 4.340 0.144 0.000 0.212 120 L C 1.641 178.509 176.870 -0.003 0.000 1.103 120 L CA 3.306 58.130 54.840 -0.028 0.000 0.769 120 L CB -2.029 40.102 42.059 0.121 0.000 0.908 120 L HN -0.874 7.249 8.230 -0.179 0.000 0.438 121 D N -1.257 119.098 120.400 -0.075 0.000 2.249 121 D HA -0.262 4.389 4.640 0.018 0.000 0.205 121 D C 1.776 178.044 176.300 -0.053 0.000 0.962 121 D CA 2.805 56.785 54.000 -0.033 0.000 0.860 121 D CB 0.239 41.019 40.800 -0.034 0.000 0.955 121 D HN -0.205 7.939 8.370 -0.131 0.148 0.505 122 D N -0.068 120.230 120.400 -0.169 0.000 2.219 122 D HA -0.127 4.469 4.640 -0.073 0.000 0.205 122 D C 1.419 177.725 176.300 0.009 0.000 0.970 122 D CA 2.649 56.558 54.000 -0.152 0.000 0.851 122 D CB 0.222 40.845 40.800 -0.296 0.000 0.943 122 D HN -0.211 7.898 8.370 -0.281 0.092 0.488 123 W N -4.026 117.289 121.300 0.025 0.000 2.630 123 W HA 0.167 4.793 4.660 -0.057 0.000 0.271 123 W C 1.066 177.589 176.519 0.007 0.000 1.244 123 W CA -0.304 57.044 57.345 0.006 0.000 1.353 123 W CB 1.041 30.556 29.460 0.092 0.000 1.080 123 W HN -0.852 7.282 8.180 -0.076 0.000 0.594 124 G N -2.872 106.072 108.800 0.240 0.000 2.154 124 G HA2 -0.292 3.729 3.960 0.102 0.000 0.186 124 G HA3 -0.292 3.743 3.960 0.126 0.000 0.186 124 G C 0.461 175.453 174.900 0.154 0.000 1.000 124 G CA -0.070 45.120 45.100 0.149 0.000 0.664 124 G HN -0.371 8.047 8.290 0.213 0.000 0.513 125 E N -0.231 120.101 120.200 0.220 0.000 2.077 125 E HA -0.114 4.334 4.350 0.162 0.000 0.193 125 E C 0.264 176.934 176.600 0.117 0.000 0.989 125 E CA 1.426 57.941 56.400 0.190 0.000 0.800 125 E CB 0.407 30.279 29.700 0.285 0.000 0.746 125 E HN 0.131 8.668 8.360 0.295 0.000 0.452 126 T N -3.595 111.021 114.554 0.102 0.000 0.541 126 T HA -0.398 3.992 4.350 0.067 0.000 0.774 126 T C -0.821 173.905 174.700 0.044 0.000 0.992 126 T CA 0.615 62.754 62.100 0.066 0.000 4.077 126 T CB -0.563 68.335 68.868 0.049 0.000 2.303 126 T HN -0.666 7.646 8.240 0.120 0.000 0.398 127 C N 2.303 121.614 119.300 0.018 0.000 2.676 127 C HA -0.099 4.311 4.460 -0.085 0.000 0.416 127 C C 1.002 175.966 174.990 -0.043 0.000 1.299 127 C CA 0.520 59.516 59.018 -0.037 0.000 2.048 127 C CB -0.061 27.661 27.740 -0.031 0.000 2.713 127 C HN 0.106 8.353 8.230 0.029 0.000 0.624 128 K N 2.839 123.187 120.400 -0.087 0.000 2.562 128 K HA 0.156 4.452 4.320 -0.040 0.000 0.201 128 K C -0.157 176.393 176.600 -0.083 0.000 1.131 128 K CA 0.120 56.368 56.287 -0.065 0.000 1.059 128 K CB 0.658 33.131 32.500 -0.045 0.000 0.913 128 K HN 0.675 8.833 8.250 -0.153 0.000 0.563 129 G N -1.297 107.431 108.800 -0.120 0.000 4.204 129 G HA2 -0.100 3.817 3.960 -0.072 0.000 0.198 129 G HA3 -0.100 3.791 3.960 -0.115 0.000 0.198 129 G C -0.819 173.995 174.900 -0.143 0.000 0.964 129 G CA 0.179 45.212 45.100 -0.112 0.000 0.914 129 G HN -0.421 7.787 8.290 -0.138 0.000 0.317 130 C N 0.308 119.430 119.300 -0.296 0.000 3.899 130 C HA -0.337 3.591 4.460 -0.888 0.000 0.297 130 C C 1.110 176.063 174.990 -0.062 0.000 1.371 130 C CA 0.125 58.928 59.018 -0.359 0.000 2.088 130 C CB -2.975 24.646 27.740 -0.198 0.000 1.346 130 C HN -0.100 8.255 8.230 -0.389 -0.358 0.658 131 A N -0.522 122.272 122.820 -0.043 0.000 2.055 131 A HA -0.061 4.285 4.320 0.044 0.000 0.205 131 A C 0.079 177.720 177.584 0.095 0.000 1.235 131 A CA 0.955 53.012 52.037 0.033 0.000 0.822 131 A CB 0.496 19.497 19.000 0.002 0.000 0.903 131 A HN 0.201 8.278 8.150 -0.121 0.000 0.473 132 E N -3.485 116.798 120.200 0.138 0.000 2.423 132 E HA 0.077 4.527 4.350 0.166 0.000 0.280 132 E C -0.624 176.150 176.600 0.289 0.000 1.030 132 E CA -1.041 55.462 56.400 0.171 0.000 0.812 132 E CB 1.716 31.469 29.700 0.088 0.000 1.313 132 E HN -0.542 7.871 8.360 0.088 0.000 0.456 133 K N 0.774 121.304 120.400 0.217 0.000 2.034 133 K HA -0.394 4.067 4.320 0.235 0.000 0.214 133 K C 1.760 178.502 176.600 0.236 0.000 1.051 133 K CA 3.382 59.792 56.287 0.206 0.000 0.931 133 K CB -0.168 32.370 32.500 0.062 0.000 0.715 133 K HN 0.535 8.862 8.250 0.129 0.000 0.446 134 S N -1.051 114.732 115.700 0.138 0.000 2.389 134 S HA -0.427 4.093 4.470 0.083 0.000 0.231 134 S C 1.865 176.515 174.600 0.084 0.000 1.052 134 S CA 3.404 61.660 58.200 0.093 0.000 1.053 134 S CB -0.433 62.802 63.200 0.057 0.000 0.886 134 S HN 0.210 8.584 8.310 0.107 0.000 0.456 135 D N 0.435 120.871 120.400 0.059 0.000 2.219 135 D HA -0.193 4.426 4.640 -0.035 0.000 0.205 135 D C 2.431 178.676 176.300 -0.092 0.000 0.970 135 D CA 2.896 56.863 54.000 -0.056 0.000 0.851 135 D CB 0.105 40.808 40.800 -0.162 0.000 0.943 135 D HN -0.386 7.921 8.370 0.093 0.119 0.488 136 Y N -0.602 119.711 120.300 0.021 0.000 2.176 136 Y HA -0.325 4.244 4.550 0.032 0.000 0.291 136 Y C 1.966 177.888 175.900 0.036 0.000 1.122 136 Y CA 3.733 61.848 58.100 0.025 0.000 1.128 136 Y CB 0.076 38.541 38.460 0.008 0.000 1.005 136 Y HN -0.447 7.879 8.280 0.311 0.140 0.509 137 I N -1.044 119.648 120.570 0.204 0.000 2.113 137 I HA -0.657 3.588 4.170 0.125 0.000 0.242 137 I C 1.725 177.905 176.117 0.106 0.000 1.064 137 I CA 4.427 65.804 61.300 0.128 0.000 1.320 137 I CB -0.540 37.515 38.000 0.092 0.000 1.028 137 I HN 0.168 8.517 8.210 0.232 0.000 0.406 138 R N -1.729 118.820 120.500 0.081 0.000 2.075 138 R HA -0.365 4.005 4.340 0.051 0.000 0.232 138 R C 1.790 178.125 176.300 0.058 0.000 1.126 138 R CA 3.596 59.729 56.100 0.055 0.000 0.963 138 R CB -0.320 29.999 30.300 0.033 0.000 0.858 138 R HN -0.323 7.996 8.270 0.082 0.000 0.435 139 K N -1.248 119.193 120.400 0.068 0.000 2.296 139 K HA -0.115 4.241 4.320 0.059 0.000 0.200 139 K C 1.972 178.671 176.600 0.166 0.000 1.048 139 K CA 2.081 58.418 56.287 0.084 0.000 0.966 139 K CB -0.504 32.029 32.500 0.055 0.000 0.754 139 K HN -0.735 7.552 8.250 0.063 0.000 0.466 140 I N 1.409 122.107 120.570 0.213 0.000 2.233 140 I HA -0.537 3.993 4.170 0.600 0.000 0.243 140 I C 1.576 177.858 176.117 0.275 0.000 1.093 140 I CA 3.543 65.054 61.300 0.352 0.000 1.380 140 I CB -0.080 38.071 38.000 0.252 0.000 1.067 140 I HN 0.101 8.414 8.210 0.171 0.000 0.413 141 N N -1.408 117.380 118.700 0.148 0.000 2.334 141 N HA -0.369 4.425 4.740 0.090 0.000 0.187 141 N C 1.296 176.806 175.510 0.000 0.000 1.016 141 N CA 3.078 56.173 53.050 0.075 0.000 0.879 141 N CB -0.285 38.233 38.487 0.052 0.000 0.965 141 N HN 0.103 8.565 8.380 0.137 0.000 0.438 142 E N -2.666 117.524 120.200 -0.016 0.000 2.150 142 E HA -0.133 4.164 4.350 -0.088 0.000 0.193 142 E C 0.895 177.347 176.600 -0.247 0.000 0.985 142 E CA 2.203 58.547 56.400 -0.093 0.000 0.814 142 E CB 0.467 30.135 29.700 -0.052 0.000 0.752 142 E HN -0.389 7.944 8.360 0.038 0.050 0.466 143 L N -2.928 118.074 121.223 -0.367 0.000 2.817 143 L HA 0.346 4.016 4.340 -1.118 0.000 0.248 143 L C 1.754 178.112 176.870 -0.853 0.000 1.133 143 L CA -0.627 53.657 54.840 -0.927 0.000 0.935 143 L CB -0.729 40.630 42.059 -1.167 0.000 1.266 143 L HN -0.275 7.842 8.230 -0.187 0.000 0.535 144 M N 2.233 121.713 119.600 -0.201 0.000 2.080 144 M HA -0.203 4.544 4.480 0.446 0.000 0.260 144 M C -1.369 174.932 176.300 0.002 0.000 1.068 144 M CA 6.101 61.478 55.300 0.129 0.000 1.109 144 M CB -1.651 31.079 32.600 0.217 0.000 1.342 144 M HN -0.074 8.059 8.290 -0.083 0.107 0.405 145 P HA -0.120 4.296 4.420 -0.006 0.000 0.215 145 P C 1.906 179.150 177.300 -0.094 0.000 1.157 145 P CA 2.350 65.409 63.100 -0.067 0.000 0.856 145 P CB -0.930 30.724 31.700 -0.076 0.000 0.786 146 K N -1.299 118.957 120.400 -0.239 0.000 2.152 146 K HA -0.273 3.994 4.320 -0.088 0.000 0.206 146 K C 0.920 177.536 176.600 0.026 0.000 1.048 146 K CA 2.308 58.469 56.287 -0.211 0.000 0.933 146 K CB -1.177 31.066 32.500 -0.428 0.000 0.721 146 K HN 0.295 8.342 8.250 -0.338 0.000 0.447 147 Y N -4.557 115.666 120.300 -0.129 0.000 2.531 147 Y HA 0.175 4.690 4.550 -0.059 0.000 0.249 147 Y C 1.250 177.216 175.900 0.110 0.000 1.168 147 Y CA -3.186 54.869 58.100 -0.074 0.000 1.226 147 Y CB -0.334 37.919 38.460 -0.346 0.000 1.177 147 Y HN -0.684 7.390 8.280 -0.294 0.029 0.527 148 A N 2.328 125.275 122.820 0.211 0.000 1.917 148 A HA -0.166 4.284 4.320 0.215 0.000 0.219 148 A C -0.691 176.977 177.584 0.141 0.000 1.182 148 A CA 3.201 55.342 52.037 0.173 0.000 0.633 148 A CB -2.179 16.885 19.000 0.106 0.000 0.819 148 A HN -0.314 7.732 8.150 0.122 0.178 0.448 149 P HA 0.043 4.508 4.420 0.075 0.000 0.249 149 P C -0.938 176.417 177.300 0.091 0.000 1.229 149 P CA -0.623 62.529 63.100 0.087 0.000 0.788 149 P CB 0.217 31.955 31.700 0.064 0.000 1.072 150 K N 1.534 122.010 120.400 0.128 0.000 2.414 150 K HA -0.172 4.180 4.320 0.054 0.000 0.272 150 K C -0.838 175.811 176.600 0.081 0.000 0.993 150 K CA 0.877 57.221 56.287 0.096 0.000 0.964 150 K CB 0.209 32.777 32.500 0.114 0.000 0.925 150 K HN -0.520 7.634 8.250 0.179 0.204 0.487 151 A N 3.504 126.351 122.820 0.044 0.000 2.609 151 A HA 0.182 4.529 4.320 0.046 0.000 0.291 151 A C -0.004 177.590 177.584 0.016 0.000 1.096 151 A CA -0.356 51.702 52.037 0.035 0.000 0.684 151 A CB 1.537 20.555 19.000 0.029 0.000 1.282 151 A HN 0.205 8.369 8.150 0.023 0.000 0.412 152 A N -0.285 122.544 122.820 0.014 0.000 2.015 152 A HA -0.113 4.208 4.320 0.001 0.000 0.219 152 A C 0.922 178.507 177.584 0.002 0.000 1.163 152 A CA 2.073 54.113 52.037 0.006 0.000 0.646 152 A CB -0.142 18.862 19.000 0.007 0.000 0.806 152 A HN 0.375 8.537 8.150 0.019 0.000 0.448 153 S N -2.494 113.209 115.700 0.004 0.000 2.554 153 S HA 0.141 4.611 4.470 0.001 0.000 0.226 153 S C -1.070 173.531 174.600 0.002 0.000 0.980 153 S CA 0.310 58.512 58.200 0.003 0.000 0.939 153 S CB -0.027 63.175 63.200 0.004 0.000 0.832 153 S HN 0.221 8.510 8.310 0.008 0.026 0.486 154 A N 1.522 124.343 122.820 0.003 0.000 2.532 154 A HA 0.297 4.618 4.320 0.001 0.000 0.290 154 A C -1.820 175.762 177.584 -0.003 0.000 1.143 154 A CA -0.052 51.986 52.037 0.002 0.000 0.728 154 A CB 1.976 20.981 19.000 0.008 0.000 1.317 154 A HN -0.725 7.363 8.150 0.002 0.064 0.414 155 R N -1.523 118.975 120.500 -0.002 0.000 2.846 155 R HA 0.347 4.679 4.340 -0.013 0.000 0.263 155 R C -0.324 175.976 176.300 -0.000 0.000 1.080 155 R CA -0.812 55.284 56.100 -0.007 0.000 0.961 155 R CB 1.397 31.691 30.300 -0.009 0.000 1.231 155 R HN 0.159 8.429 8.270 0.000 0.000 0.465 156 T N -4.065 110.489 114.554 -0.000 0.000 3.040 156 T HA 0.165 4.518 4.350 0.006 0.000 0.266 156 T C -0.575 174.126 174.700 0.001 0.000 1.005 156 T CA 0.264 62.367 62.100 0.005 0.000 0.906 156 T CB 0.820 69.695 68.868 0.013 0.000 1.082 156 T HN 0.047 8.284 8.240 -0.006 0.000 0.531 157 D N 0.679 121.077 120.400 -0.002 0.000 2.516 157 D HA 0.133 4.771 4.640 -0.002 0.000 0.241 157 D C 0.216 176.514 176.300 -0.004 0.000 1.246 157 D CA -0.696 53.302 54.000 -0.003 0.000 0.808 157 D CB 0.642 41.440 40.800 -0.004 0.000 1.147 157 D HN -0.104 8.263 8.370 -0.004 0.000 0.527 158 L N 0.000 121.220 121.223 -0.004 0.000 2.949 158 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 158 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 158 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 158 L HN 0.000 8.228 8.230 -0.004 0.000 0.502