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 2o21_1_A DATA FIRST_RESID 1 DATA SEQUENCE HAGRTGYDNR EIVMKYIHYK LSQRGYEWDA GDDVEENRTE APEGTESEXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXVV HLTLRQAGDD DATA SEQUENCE FSRRYRRDFA EMSSQLHLTP FTARGRFATV VEELFRDGVN WGRIVAFFEF DATA SEQUENCE GGVMCVESVN REMSPLVDNI ALWMTEYLNR HLHTWIQDNG GWDAFVELYG DATA SEQUENCE PSMR 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 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 1 H C 0.000 175.331 175.328 0.005 0.000 0.993 1 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 1 H CB 0.000 29.764 29.762 0.003 0.000 1.292 2 A N 1.270 124.116 122.820 0.044 0.000 2.913 2 A HA 0.134 4.447 4.320 -0.010 0.000 0.284 2 A C -0.568 176.990 177.584 -0.042 0.000 1.273 2 A CA -0.068 51.969 52.037 0.000 0.000 0.899 2 A CB 0.655 19.667 19.000 0.019 0.000 1.444 2 A HN -0.112 8.071 8.150 0.056 0.000 0.586 3 G N 0.861 109.652 108.800 -0.015 0.000 2.914 3 G HA2 -0.199 3.763 3.960 0.004 0.000 0.254 3 G HA3 -0.199 3.746 3.960 -0.026 0.000 0.254 3 G C -0.731 174.116 174.900 -0.089 0.000 1.449 3 G CA -0.456 44.625 45.100 -0.032 0.000 0.925 3 G HN -0.229 8.061 8.290 -0.001 0.000 0.555 4 R N -0.097 120.348 120.500 -0.091 0.000 2.642 4 R HA 0.250 4.524 4.340 -0.111 0.000 0.435 4 R C -0.301 175.927 176.300 -0.119 0.000 1.046 4 R CA -0.494 55.548 56.100 -0.095 0.000 1.103 4 R CB 0.453 30.726 30.300 -0.046 0.000 1.425 4 R HN 0.193 8.426 8.270 -0.061 0.000 0.586 5 T N -1.964 112.472 114.554 -0.195 0.000 3.021 5 T HA 0.055 4.342 4.350 -0.105 0.000 0.245 5 T C 1.278 175.823 174.700 -0.258 0.000 1.028 5 T CA 0.266 62.258 62.100 -0.180 0.000 1.139 5 T CB 1.208 70.005 68.868 -0.118 0.000 0.884 5 T HN -0.319 7.758 8.240 -0.271 0.000 0.457 6 G N 3.494 112.016 108.800 -0.465 0.000 2.142 6 G HA2 -0.317 3.383 3.960 -0.433 0.000 0.225 6 G HA3 -0.317 3.498 3.960 -0.242 0.000 0.225 6 G C -0.143 174.526 174.900 -0.385 0.000 1.015 6 G CA -0.117 44.743 45.100 -0.400 0.000 0.716 6 G HN 0.180 8.079 8.290 -0.650 0.000 0.508 7 Y N -2.769 117.353 120.300 -0.296 0.000 2.881 7 Y HA -0.202 4.103 4.550 -0.408 0.000 0.335 7 Y C -1.207 174.508 175.900 -0.309 0.000 1.263 7 Y CA -1.788 56.022 58.100 -0.483 0.000 1.572 7 Y CB -0.404 37.396 38.460 -1.100 0.000 1.237 7 Y HN -0.721 6.909 8.280 -1.083 0.000 0.568 8 D N 4.359 124.744 120.400 -0.024 0.000 2.492 8 D HA 0.126 4.823 4.640 0.095 0.000 0.248 8 D C -0.058 176.323 176.300 0.135 0.000 1.101 8 D CA -1.463 52.574 54.000 0.063 0.000 0.840 8 D CB 2.658 43.480 40.800 0.037 0.000 1.209 8 D HN 0.040 8.380 8.370 -0.051 0.000 0.524 9 N N 5.591 124.419 118.700 0.213 0.000 2.184 9 N HA -0.413 4.560 4.740 0.388 0.000 0.190 9 N C 1.809 177.439 175.510 0.199 0.000 1.011 9 N CA 3.576 56.788 53.050 0.270 0.000 0.867 9 N CB 0.080 38.717 38.487 0.251 0.000 0.993 9 N HN 0.665 9.176 8.380 0.218 0.000 0.433 10 R N -1.070 119.517 120.500 0.146 0.000 2.062 10 R HA -0.221 4.199 4.340 0.134 0.000 0.229 10 R C 2.205 178.586 176.300 0.135 0.000 1.128 10 R CA 3.605 59.779 56.100 0.124 0.000 0.960 10 R CB 0.094 30.442 30.300 0.080 0.000 0.855 10 R HN -0.728 7.759 8.270 0.127 -0.141 0.432 11 E N 0.329 120.605 120.200 0.127 0.000 2.031 11 E HA -0.278 4.143 4.350 0.119 0.000 0.193 11 E C 2.388 179.117 176.600 0.216 0.000 0.994 11 E CA 3.098 59.584 56.400 0.144 0.000 0.800 11 E CB -0.421 29.353 29.700 0.123 0.000 0.752 11 E HN -0.718 7.634 8.360 0.109 0.074 0.447 12 I N -0.675 120.049 120.570 0.258 0.000 2.194 12 I HA -0.374 4.111 4.170 0.525 0.000 0.246 12 I C 1.225 177.451 176.117 0.182 0.000 1.093 12 I CA 3.563 65.069 61.300 0.343 0.000 1.355 12 I CB -0.178 38.106 38.000 0.472 0.000 1.046 12 I HN -0.094 8.246 8.210 0.217 0.000 0.413 13 V N -0.074 119.904 119.914 0.106 0.000 2.548 13 V HA -0.446 3.598 4.120 -0.127 0.000 0.249 13 V C 1.233 177.449 176.094 0.205 0.000 1.055 13 V CA 3.775 66.105 62.300 0.051 0.000 1.065 13 V CB -0.000 31.869 31.823 0.077 0.000 0.681 13 V HN -0.842 7.430 8.190 0.148 0.008 0.462 14 M N 0.381 120.128 119.600 0.246 0.000 2.175 14 M HA -0.294 4.493 4.480 0.512 0.000 0.264 14 M C 1.464 178.005 176.300 0.401 0.000 1.063 14 M CA 3.104 58.620 55.300 0.360 0.000 1.119 14 M CB -0.653 32.084 32.600 0.228 0.000 1.377 14 M HN -0.064 8.233 8.290 0.206 0.117 0.415 15 K N 0.148 120.717 120.400 0.281 0.000 2.044 15 K HA -0.206 4.309 4.320 0.323 0.000 0.204 15 K C 2.165 178.918 176.600 0.256 0.000 1.049 15 K CA 3.466 59.897 56.287 0.240 0.000 0.945 15 K CB 0.000 32.516 32.500 0.026 0.000 0.724 15 K HN 0.019 8.413 8.250 0.241 0.000 0.440 16 Y N 0.676 121.043 120.300 0.112 0.000 2.097 16 Y HA -0.387 4.240 4.550 0.127 0.000 0.282 16 Y C 2.036 178.011 175.900 0.126 0.000 1.152 16 Y CA 3.571 61.727 58.100 0.094 0.000 1.136 16 Y CB -0.120 38.306 38.460 -0.055 0.000 0.975 16 Y HN -0.403 8.065 8.280 0.313 0.000 0.498 17 I N -2.217 118.399 120.570 0.076 0.000 2.315 17 I HA -0.630 3.342 4.170 -0.331 0.000 0.248 17 I C 0.898 177.007 176.117 -0.014 0.000 1.117 17 I CA 3.425 64.659 61.300 -0.109 0.000 1.404 17 I CB 0.072 38.006 38.000 -0.110 0.000 1.071 17 I HN -0.232 8.144 8.210 0.277 0.000 0.419 18 H N 1.143 120.324 119.070 0.185 0.000 2.387 18 H HA -0.447 4.434 4.556 0.542 0.000 0.299 18 H C 1.860 177.331 175.328 0.238 0.000 1.090 18 H CA 3.349 59.627 56.048 0.384 0.000 1.332 18 H CB 0.475 30.512 29.762 0.459 0.000 1.386 18 H HN -0.472 7.979 8.280 0.444 0.096 0.516 19 Y N -0.218 120.002 120.300 -0.133 0.000 2.242 19 Y HA -0.294 4.053 4.550 -0.339 0.000 0.291 19 Y C 2.149 177.945 175.900 -0.173 0.000 1.137 19 Y CA 2.600 60.565 58.100 -0.225 0.000 1.181 19 Y CB -0.118 38.250 38.460 -0.153 0.000 0.989 19 Y HN -0.003 8.394 8.280 0.212 0.010 0.527 20 K N -1.360 118.949 120.400 -0.151 0.000 2.063 20 K HA -0.356 3.830 4.320 -0.224 0.000 0.208 20 K C 2.199 178.695 176.600 -0.173 0.000 1.048 20 K CA 3.475 59.630 56.287 -0.220 0.000 0.928 20 K CB -0.138 32.186 32.500 -0.294 0.000 0.713 20 K HN -0.701 7.380 8.250 -0.145 0.082 0.442 21 L N -2.701 118.456 121.223 -0.109 0.000 2.109 21 L HA -0.217 4.067 4.340 -0.093 0.000 0.207 21 L C 1.897 178.765 176.870 -0.004 0.000 1.086 21 L CA 2.701 57.518 54.840 -0.039 0.000 0.760 21 L CB 0.094 42.189 42.059 0.060 0.000 0.910 21 L HN -0.555 7.621 8.230 -0.081 0.006 0.437 22 S N 0.271 115.941 115.700 -0.051 0.000 2.387 22 S HA -0.494 3.991 4.470 0.025 0.000 0.230 22 S C 2.000 176.514 174.600 -0.143 0.000 1.035 22 S CA 3.539 61.682 58.200 -0.095 0.000 1.014 22 S CB -0.251 62.801 63.200 -0.247 0.000 0.836 22 S HN -0.392 7.789 8.310 -0.070 0.086 0.466 23 Q N 1.033 120.698 119.800 -0.226 0.000 2.197 23 Q HA -0.251 3.961 4.340 -0.214 0.000 0.207 23 Q C 1.955 177.898 176.000 -0.095 0.000 0.984 23 Q CA 2.524 58.214 55.803 -0.189 0.000 0.869 23 Q CB 0.063 28.685 28.738 -0.194 0.000 0.906 23 Q HN -0.534 7.557 8.270 -0.276 0.013 0.426 24 R N -2.724 117.738 120.500 -0.064 0.000 2.210 24 R HA 0.067 4.388 4.340 -0.032 0.000 0.203 24 R C 0.040 176.376 176.300 0.061 0.000 1.010 24 R CA 0.625 56.712 56.100 -0.022 0.000 1.008 24 R CB 0.607 30.861 30.300 -0.076 0.000 0.923 24 R HN -0.227 7.860 8.270 -0.074 0.139 0.469 25 G N -3.875 104.974 108.800 0.083 0.000 2.159 25 G HA2 -0.331 3.720 3.960 0.075 0.000 0.227 25 G HA3 -0.331 3.689 3.960 0.100 0.000 0.227 25 G C -0.543 174.480 174.900 0.205 0.000 0.986 25 G CA -0.328 44.842 45.100 0.115 0.000 0.651 25 G HN -0.738 7.455 8.290 0.047 0.125 0.523 26 Y N 1.822 122.147 120.300 0.041 0.000 2.537 26 Y HA -0.197 4.388 4.550 0.058 0.000 0.339 26 Y C 0.110 176.092 175.900 0.136 0.000 1.066 26 Y CA -0.850 57.294 58.100 0.073 0.000 1.357 26 Y CB 0.004 38.501 38.460 0.061 0.000 1.175 26 Y HN -0.730 7.701 8.280 0.327 0.045 0.525 27 E N 7.940 128.191 120.200 0.085 0.000 2.323 27 E HA -0.167 4.283 4.350 0.166 0.000 0.313 27 E C -0.997 175.697 176.600 0.156 0.000 1.236 27 E CA -0.465 55.998 56.400 0.105 0.000 1.333 27 E CB -1.610 28.094 29.700 0.008 0.000 1.138 27 E HN 0.474 8.790 8.360 -0.073 0.000 0.492 28 W N 5.080 126.426 121.300 0.077 0.000 2.534 28 W HA -0.235 4.463 4.660 0.065 0.000 0.340 28 W C -0.268 176.237 176.519 -0.022 0.000 1.352 28 W CA -0.862 56.516 57.345 0.055 0.000 1.305 28 W CB 0.101 29.618 29.460 0.096 0.000 1.299 28 W HN 0.015 8.416 8.180 0.471 0.062 0.572 29 D N 9.178 129.494 120.400 -0.139 0.000 2.662 29 D HA -0.086 4.381 4.640 -0.289 0.000 0.228 29 D C -0.585 175.281 176.300 -0.724 0.000 1.093 29 D CA 0.785 54.588 54.000 -0.328 0.000 1.075 29 D CB -1.227 39.495 40.800 -0.130 0.000 1.122 29 D HN 0.291 8.753 8.370 0.153 0.000 0.475 30 A N -0.106 121.991 122.820 -1.205 0.000 1.824 30 A HA 0.025 3.503 4.320 -1.649 -0.147 0.215 30 A C 1.259 178.439 177.584 -0.674 0.000 1.244 30 A CA 1.517 52.691 52.037 -1.438 0.000 0.604 30 A CB 0.529 18.434 19.000 -1.825 0.000 0.900 30 A HN -0.010 7.461 8.150 -1.033 0.059 0.455 31 G N -1.662 106.827 108.800 -0.518 0.000 3.003 31 G HA2 -0.202 3.597 3.960 -0.268 0.000 0.266 31 G HA3 -0.202 3.600 3.960 -0.263 0.000 0.266 31 G C -0.083 174.677 174.900 -0.233 0.000 0.755 31 G CA -0.757 44.160 45.100 -0.306 0.000 2.061 31 G HN 0.193 8.132 8.290 -0.584 0.000 0.599 32 D N 0.566 120.834 120.400 -0.219 0.000 2.203 32 D HA -0.281 4.264 4.640 -0.159 0.000 0.199 32 D C 0.524 176.755 176.300 -0.115 0.000 0.997 32 D CA 2.546 56.453 54.000 -0.155 0.000 0.863 32 D CB 0.314 41.038 40.800 -0.126 0.000 0.928 32 D HN -0.275 7.896 8.370 -0.248 0.051 0.458 33 D N -0.393 119.941 120.400 -0.110 0.000 2.801 33 D HA 0.045 4.641 4.640 -0.072 0.000 0.232 33 D C -0.701 175.550 176.300 -0.081 0.000 1.128 33 D CA -0.429 53.521 54.000 -0.083 0.000 1.003 33 D CB -0.805 39.951 40.800 -0.074 0.000 1.110 33 D HN 0.063 8.326 8.370 -0.126 0.032 0.477 34 V N 3.689 123.554 119.914 -0.082 0.000 1.973 34 V HA -0.043 4.031 4.120 -0.076 0.000 0.255 34 V C -1.007 175.055 176.094 -0.054 0.000 1.605 34 V CA 0.640 62.896 62.300 -0.073 0.000 1.542 34 V CB -0.178 31.599 31.823 -0.076 0.000 1.504 34 V HN -0.279 7.786 8.190 -0.085 0.074 0.505 35 E N 4.474 124.645 120.200 -0.048 0.000 2.869 35 E HA 0.095 4.424 4.350 -0.035 0.000 0.207 35 E C -1.160 175.420 176.600 -0.033 0.000 0.986 35 E CA -1.300 55.078 56.400 -0.038 0.000 1.131 35 E CB 0.284 29.962 29.700 -0.036 0.000 1.098 35 E HN -0.462 7.961 8.360 -0.052 -0.094 0.459 36 E N -1.541 118.639 120.200 -0.034 0.000 3.439 36 E HA -0.315 4.019 4.350 -0.028 0.000 0.149 36 E C -1.641 174.943 176.600 -0.027 0.000 1.846 36 E CA 0.563 56.947 56.400 -0.028 0.000 0.770 36 E CB -0.422 29.265 29.700 -0.022 0.000 1.082 36 E HN 0.093 8.366 8.360 -0.039 0.064 0.357 37 N N 2.705 121.387 118.700 -0.030 0.000 2.546 37 N HA 0.199 4.923 4.740 -0.026 0.000 0.238 37 N C -0.113 175.383 175.510 -0.022 0.000 0.984 37 N CA -0.213 52.821 53.050 -0.028 0.000 0.935 37 N CB 0.303 38.769 38.487 -0.034 0.000 1.122 37 N HN 0.165 8.525 8.380 -0.033 0.000 0.510 38 R N 6.247 126.736 120.500 -0.018 0.000 2.041 38 R HA -0.005 4.328 4.340 -0.012 0.000 0.221 38 R C 0.411 176.702 176.300 -0.015 0.000 1.196 38 R CA 1.726 57.818 56.100 -0.014 0.000 0.969 38 R CB 0.715 31.008 30.300 -0.012 0.000 0.858 38 R HN 0.444 8.703 8.270 -0.019 0.000 0.444 39 T N -2.834 111.710 114.554 -0.016 0.000 13.132 39 T HA -0.437 3.902 4.350 -0.018 0.000 0.419 39 T C 0.440 175.131 174.700 -0.015 0.000 1.442 39 T CA 2.654 64.744 62.100 -0.017 0.000 2.366 39 T CB -1.171 67.685 68.868 -0.019 0.000 2.813 39 T HN -0.155 8.076 8.240 -0.016 0.000 0.650 40 E N 2.009 122.200 120.200 -0.014 0.000 3.293 40 E HA 0.109 4.452 4.350 -0.012 0.000 0.174 40 E C -1.650 174.945 176.600 -0.008 0.000 0.958 40 E CA -0.411 55.982 56.400 -0.012 0.000 1.352 40 E CB 1.292 30.982 29.700 -0.016 0.000 1.066 40 E HN -0.164 8.129 8.360 -0.013 0.059 0.448 41 A N 0.269 123.086 122.820 -0.006 0.000 2.443 41 A HA -0.220 4.099 4.320 -0.002 0.000 0.686 41 A C -1.673 175.913 177.584 0.003 0.000 0.144 41 A CA 0.929 52.965 52.037 -0.001 0.000 0.033 41 A CB -1.330 17.670 19.000 0.001 0.000 3.972 41 A HN -0.094 7.956 8.150 -0.008 0.095 0.548 42 P HA -0.117 4.312 4.420 0.015 0.000 0.225 42 P C -0.126 177.188 177.300 0.024 0.000 1.156 42 P CA 0.385 63.494 63.100 0.015 0.000 0.787 42 P CB 0.663 32.372 31.700 0.014 0.000 0.802 43 E N -0.591 119.621 120.200 0.020 0.000 2.694 43 E HA -0.176 4.192 4.350 0.030 0.000 0.250 43 E C 0.076 176.694 176.600 0.029 0.000 0.963 43 E CA 0.634 57.049 56.400 0.024 0.000 0.949 43 E CB 0.214 29.924 29.700 0.017 0.000 0.911 43 E HN -0.308 8.023 8.360 0.014 0.037 0.500 44 G N 3.913 112.740 108.800 0.045 0.000 4.876 44 G HA2 -0.054 3.924 3.960 0.031 0.000 0.219 44 G HA3 -0.054 3.947 3.960 0.068 0.000 0.219 44 G C -0.263 174.674 174.900 0.062 0.000 0.877 44 G CA -0.310 44.821 45.100 0.051 0.000 0.718 44 G HN 0.025 8.345 8.290 0.051 0.000 0.518 45 T N -0.217 114.365 114.554 0.047 0.000 2.760 45 T HA -0.380 4.005 4.350 0.060 0.000 0.269 45 T C 1.953 176.683 174.700 0.049 0.000 1.047 45 T CA 2.512 64.641 62.100 0.049 0.000 1.139 45 T CB 0.093 68.982 68.868 0.035 0.000 0.855 45 T HN -0.122 8.140 8.240 0.037 0.000 0.471 46 E N 0.861 121.083 120.200 0.037 0.000 2.005 46 E HA -0.200 4.172 4.350 0.036 0.000 0.198 46 E C 2.244 178.868 176.600 0.040 0.000 1.010 46 E CA 3.102 59.522 56.400 0.033 0.000 0.825 46 E CB -0.662 29.047 29.700 0.015 0.000 0.769 46 E HN 0.314 8.658 8.360 0.030 0.033 0.456 47 S N -3.010 112.700 115.700 0.016 0.000 2.607 47 S HA -0.187 4.262 4.470 -0.034 0.000 0.224 47 S C 0.453 175.036 174.600 -0.028 0.000 0.969 47 S CA 0.979 59.143 58.200 -0.059 0.000 0.927 47 S CB -0.450 62.656 63.200 -0.156 0.000 0.772 47 S HN 0.053 8.371 8.310 0.014 0.000 0.533 90 V N -0.434 119.575 119.914 0.159 0.000 2.548 90 V HA -0.065 4.201 4.120 0.242 0.000 0.249 90 V C 1.243 177.552 176.094 0.358 0.000 1.055 90 V CA 1.620 64.085 62.300 0.276 0.000 1.065 90 V CB -0.248 31.817 31.823 0.403 0.000 0.681 90 V HN 0.031 8.296 8.190 0.125 0.000 0.462 91 H N 1.232 120.469 119.070 0.279 0.000 2.352 91 H HA -0.263 4.479 4.556 0.311 0.000 0.299 91 H C 2.792 178.248 175.328 0.213 0.000 1.097 91 H CA 3.789 59.984 56.048 0.245 0.000 1.311 91 H CB -0.387 29.466 29.762 0.152 0.000 1.377 91 H HN -0.490 7.801 8.280 0.199 0.109 0.504 92 L N -2.183 119.218 121.223 0.296 0.000 2.044 92 L HA -0.257 4.183 4.340 0.166 0.000 0.205 92 L C 2.000 179.017 176.870 0.246 0.000 1.075 92 L CA 3.557 58.519 54.840 0.205 0.000 0.747 92 L CB -0.410 41.731 42.059 0.136 0.000 0.903 92 L HN -0.525 7.863 8.230 0.277 0.008 0.435 93 T N 1.846 116.553 114.554 0.254 0.000 2.652 93 T HA -0.420 4.053 4.350 0.205 0.000 0.267 93 T C 2.036 177.056 174.700 0.534 0.000 1.039 93 T CA 4.790 67.061 62.100 0.285 0.000 1.153 93 T CB -0.240 68.656 68.868 0.046 0.000 0.863 93 T HN -0.615 7.760 8.240 0.224 0.000 0.428 94 L N 0.575 122.168 121.223 0.617 0.000 2.046 94 L HA -0.332 4.181 4.340 0.289 0.000 0.208 94 L C 1.668 178.809 176.870 0.451 0.000 1.077 94 L CA 2.936 58.054 54.840 0.463 0.000 0.747 94 L CB -0.377 41.971 42.059 0.480 0.000 0.896 94 L HN 0.623 9.102 8.230 0.603 0.112 0.432 95 R N -1.340 119.434 120.500 0.456 0.000 2.073 95 R HA -0.480 4.265 4.340 0.674 0.000 0.234 95 R C 2.512 179.054 176.300 0.404 0.000 1.134 95 R CA 3.705 60.085 56.100 0.466 0.000 0.952 95 R CB -0.132 30.340 30.300 0.288 0.000 0.850 95 R HN -0.375 8.153 8.270 0.431 0.000 0.433 96 Q N -1.909 118.080 119.800 0.314 0.000 2.172 96 Q HA -0.196 4.297 4.340 0.255 0.000 0.200 96 Q C 2.064 178.226 176.000 0.270 0.000 0.964 96 Q CA 2.702 58.663 55.803 0.262 0.000 0.855 96 Q CB 0.007 28.867 28.738 0.204 0.000 0.918 96 Q HN 0.389 8.724 8.270 0.299 0.114 0.444 97 A N -0.077 122.921 122.820 0.297 0.000 1.873 97 A HA -0.353 4.110 4.320 0.240 0.000 0.218 97 A C 1.865 179.587 177.584 0.230 0.000 1.193 97 A CA 3.158 55.345 52.037 0.251 0.000 0.629 97 A CB -0.884 18.249 19.000 0.222 0.000 0.826 97 A HN 0.401 8.547 8.150 0.339 0.207 0.447 98 G N -2.879 106.087 108.800 0.277 0.000 2.418 98 G HA2 -0.429 3.675 3.960 0.240 0.000 0.217 98 G HA3 -0.429 3.807 3.960 0.461 0.000 0.217 98 G C 0.896 176.012 174.900 0.361 0.000 1.158 98 G CA 1.909 47.209 45.100 0.335 0.000 0.771 98 G HN -0.518 7.966 8.290 0.323 0.000 0.545 99 D N 2.719 123.315 120.400 0.326 0.000 2.092 99 D HA -0.238 4.542 4.640 0.235 0.000 0.193 99 D C 2.169 178.608 176.300 0.231 0.000 0.994 99 D CA 3.280 57.431 54.000 0.251 0.000 0.828 99 D CB -0.172 40.758 40.800 0.217 0.000 0.963 99 D HN -0.852 7.729 8.370 0.351 0.000 0.450 100 D N -1.322 119.216 120.400 0.230 0.000 2.182 100 D HA -0.266 4.471 4.640 0.161 0.000 0.201 100 D C 2.480 178.939 176.300 0.266 0.000 0.986 100 D CA 3.074 57.197 54.000 0.205 0.000 0.847 100 D CB 0.024 40.932 40.800 0.179 0.000 0.942 100 D HN -0.275 8.235 8.370 0.235 0.000 0.467 101 F N 0.840 120.889 119.950 0.165 0.000 2.128 101 F HA -0.209 4.473 4.527 0.258 0.000 0.295 101 F C 0.887 176.879 175.800 0.320 0.000 1.100 101 F CA 2.705 60.829 58.000 0.206 0.000 1.260 101 F CB 0.567 39.613 39.000 0.076 0.000 1.009 101 F HN -0.707 7.717 8.300 0.412 0.124 0.476 102 S N 0.922 116.755 115.700 0.222 0.000 2.400 102 S HA -0.455 4.299 4.470 0.419 -0.032 0.232 102 S C 1.471 176.184 174.600 0.189 0.000 1.025 102 S CA 3.470 61.830 58.200 0.266 0.000 0.993 102 S CB -0.258 63.104 63.200 0.269 0.000 0.808 102 S HN 0.247 8.767 8.310 0.350 0.000 0.478 103 R N -0.287 120.292 120.500 0.131 0.000 2.148 103 R HA -0.225 4.152 4.340 0.063 0.000 0.223 103 R C 1.945 178.252 176.300 0.012 0.000 1.088 103 R CA 2.173 58.316 56.100 0.071 0.000 0.985 103 R CB -0.028 30.317 30.300 0.075 0.000 0.880 103 R HN -0.578 7.768 8.270 0.160 0.020 0.451 104 R N -2.734 117.776 120.500 0.018 0.000 2.062 104 R HA -0.134 4.135 4.340 -0.118 0.000 0.226 104 R C 1.676 177.802 176.300 -0.291 0.000 1.125 104 R CA 1.379 57.421 56.100 -0.097 0.000 0.966 104 R CB 0.693 31.001 30.300 0.013 0.000 0.861 104 R HN -0.517 7.659 8.270 0.077 0.140 0.433 105 Y N -0.936 119.163 120.300 -0.335 0.000 2.931 105 Y HA 0.114 4.488 4.550 -0.293 0.000 0.330 105 Y C -0.908 174.717 175.900 -0.459 0.000 1.115 105 Y CA -1.102 56.768 58.100 -0.383 0.000 1.283 105 Y CB -1.753 36.407 38.460 -0.501 0.000 1.215 105 Y HN -0.071 8.243 8.280 0.057 0.000 0.534 106 R N 1.828 122.173 120.500 -0.258 0.000 2.702 106 R HA 0.161 4.284 4.340 -0.363 0.000 0.314 106 R C -1.035 175.078 176.300 -0.313 0.000 1.152 106 R CA -0.181 55.750 56.100 -0.281 0.000 1.097 106 R CB 0.020 30.240 30.300 -0.133 0.000 1.343 106 R HN -0.152 7.981 8.270 -0.228 0.000 0.575 107 R N -4.018 116.252 120.500 -0.383 0.000 2.452 107 R HA 0.278 4.460 4.340 -0.264 0.000 0.361 107 R C -2.001 174.142 176.300 -0.263 0.000 0.918 107 R CA 0.039 55.973 56.100 -0.277 0.000 1.080 107 R CB -0.160 30.032 30.300 -0.180 0.000 1.471 107 R HN -0.125 7.786 8.270 -0.451 0.088 0.633 108 D N -1.466 118.692 120.400 -0.404 0.000 3.163 108 D HA 0.126 4.686 4.640 -0.134 0.000 0.228 108 D C 0.374 176.558 176.300 -0.193 0.000 1.521 108 D CA 1.365 55.228 54.000 -0.227 0.000 1.334 108 D CB 1.649 42.408 40.800 -0.069 0.000 1.126 108 D HN -0.214 7.726 8.370 -0.717 0.000 0.304 109 F N -0.535 119.416 119.950 0.002 0.000 2.325 109 F HA -0.192 4.316 4.527 -0.032 0.000 0.299 109 F C 1.515 177.325 175.800 0.017 0.000 1.090 109 F CA 1.821 59.821 58.000 0.002 0.000 1.392 109 F CB -1.159 37.866 39.000 0.040 0.000 1.053 109 F HN 0.092 7.884 8.300 -0.847 0.000 0.521 110 A N 0.221 122.921 122.820 -0.200 0.000 1.940 110 A HA -0.344 4.083 4.320 0.179 0.000 0.219 110 A C 1.639 179.216 177.584 -0.012 0.000 1.176 110 A CA 2.983 55.004 52.037 -0.027 0.000 0.631 110 A CB -0.856 18.042 19.000 -0.170 0.000 0.814 110 A HN 0.346 7.948 8.150 -0.874 0.023 0.446 111 E N -2.405 117.756 120.200 -0.066 0.000 2.028 111 E HA -0.291 4.039 4.350 -0.032 0.000 0.190 111 E C 2.687 179.282 176.600 -0.007 0.000 0.984 111 E CA 2.370 58.746 56.400 -0.040 0.000 0.800 111 E CB -0.105 29.557 29.700 -0.064 0.000 0.758 111 E HN -0.423 7.844 8.360 -0.136 0.012 0.448 112 M N -0.728 118.871 119.600 -0.001 0.000 2.260 112 M HA -0.331 4.140 4.480 -0.016 0.000 0.261 112 M C 1.920 178.244 176.300 0.041 0.000 1.066 112 M CA 3.081 58.383 55.300 0.004 0.000 1.082 112 M CB -0.589 32.002 32.600 -0.014 0.000 1.388 112 M HN -0.622 7.661 8.290 -0.012 0.000 0.419 113 S N -0.115 115.635 115.700 0.083 0.000 2.387 113 S HA -0.392 4.162 4.470 0.141 0.000 0.230 113 S C 2.407 177.056 174.600 0.082 0.000 1.035 113 S CA 3.572 61.838 58.200 0.110 0.000 1.014 113 S CB -0.763 62.513 63.200 0.126 0.000 0.836 113 S HN -0.276 8.052 8.310 0.089 0.035 0.466 114 S N 0.446 116.179 115.700 0.055 0.000 2.399 114 S HA -0.323 4.190 4.470 0.072 0.000 0.231 114 S C 1.665 176.294 174.600 0.048 0.000 1.022 114 S CA 2.662 60.894 58.200 0.053 0.000 0.983 114 S CB -0.289 62.928 63.200 0.029 0.000 0.803 114 S HN -0.324 7.892 8.310 0.042 0.119 0.480 115 Q N 0.912 120.723 119.800 0.017 0.000 2.167 115 Q HA -0.239 4.062 4.340 -0.065 0.000 0.202 115 Q C 2.500 178.505 176.000 0.008 0.000 0.970 115 Q CA 2.462 58.252 55.803 -0.022 0.000 0.855 115 Q CB -0.028 28.690 28.738 -0.033 0.000 0.911 115 Q HN -0.465 7.675 8.270 0.018 0.141 0.438 116 L N -4.674 116.589 121.223 0.066 0.000 2.081 116 L HA -0.299 4.094 4.340 0.088 0.000 0.212 116 L C 0.138 177.117 176.870 0.180 0.000 1.080 116 L CA 1.351 56.256 54.840 0.108 0.000 0.754 116 L CB 0.059 42.198 42.059 0.134 0.000 0.893 116 L HN -0.870 7.285 8.230 0.068 0.115 0.433 117 H N -4.601 114.487 119.070 0.030 0.000 1.468 117 H HA -0.365 4.202 4.556 0.020 0.000 0.090 117 H C -1.305 174.036 175.328 0.022 0.000 1.000 117 H CA -0.237 55.825 56.048 0.024 0.000 1.897 117 H CB 0.049 29.826 29.762 0.025 0.000 2.256 117 H HN -0.823 7.549 8.280 0.182 0.018 0.959 118 L N 1.096 122.271 121.223 -0.081 0.000 2.406 118 L HA 0.319 4.646 4.340 -0.022 0.000 0.270 118 L C -1.155 175.659 176.870 -0.093 0.000 0.982 118 L CA 0.425 55.214 54.840 -0.085 0.000 0.843 118 L CB 1.244 43.236 42.059 -0.111 0.000 1.225 118 L HN 0.195 8.180 8.230 -0.409 0.000 0.412 119 T N 2.753 117.288 114.554 -0.032 0.000 3.230 119 T HA 0.214 4.532 4.350 -0.054 0.000 0.390 119 T C -1.854 172.828 174.700 -0.030 0.000 1.761 119 T CA -1.830 60.255 62.100 -0.024 0.000 1.129 119 T CB 1.570 70.461 68.868 0.038 0.000 1.583 119 T HN -0.260 7.972 8.240 -0.014 0.000 0.480 120 P HA 0.152 4.531 4.420 -0.068 0.000 0.221 120 P C 0.906 178.150 177.300 -0.093 0.000 1.155 120 P CA 1.130 64.143 63.100 -0.146 0.000 0.812 120 P CB 0.439 31.968 31.700 -0.286 0.000 0.801 121 F N -1.684 118.286 119.950 0.034 0.000 2.060 121 F HA -0.149 4.406 4.527 0.047 0.000 0.295 121 F C 1.949 177.757 175.800 0.014 0.000 1.120 121 F CA 2.780 60.800 58.000 0.034 0.000 1.205 121 F CB -0.632 38.389 39.000 0.035 0.000 0.986 121 F HN -0.639 7.584 8.300 -0.128 0.000 0.470 122 T N 0.748 115.433 114.554 0.219 0.000 2.951 122 T HA -0.296 4.120 4.350 0.110 0.000 0.268 122 T C 1.197 175.930 174.700 0.056 0.000 1.073 122 T CA 3.704 65.878 62.100 0.123 0.000 1.134 122 T CB -0.309 68.637 68.868 0.130 0.000 0.884 122 T HN -0.576 7.809 8.240 0.243 0.000 0.479 123 A N 2.430 125.271 122.820 0.034 0.000 1.903 123 A HA -0.416 3.914 4.320 0.017 0.000 0.219 123 A C 1.338 178.846 177.584 -0.127 0.000 1.191 123 A CA 3.395 55.421 52.037 -0.019 0.000 0.638 123 A CB -0.735 18.249 19.000 -0.026 0.000 0.823 123 A HN -0.260 7.898 8.150 0.053 0.024 0.451 124 R N -2.297 118.060 120.500 -0.238 0.000 2.092 124 R HA -0.259 3.429 4.340 -1.087 0.000 0.231 124 R C 1.969 178.050 176.300 -0.366 0.000 1.119 124 R CA 3.024 58.739 56.100 -0.641 0.000 0.970 124 R CB -0.485 29.447 30.300 -0.614 0.000 0.864 124 R HN -0.623 7.576 8.270 -0.117 0.000 0.440 125 G N -1.448 107.279 108.800 -0.121 0.000 2.494 125 G HA2 -0.072 3.867 3.960 -0.036 0.000 0.216 125 G HA3 -0.072 3.890 3.960 0.003 0.000 0.216 125 G C 1.297 176.195 174.900 -0.003 0.000 1.140 125 G CA 0.778 45.858 45.100 -0.034 0.000 0.801 125 G HN -0.545 7.598 8.290 -0.068 0.107 0.536 126 R N 2.071 122.581 120.500 0.016 0.000 2.115 126 R HA -0.139 4.213 4.340 0.021 0.000 0.226 126 R C 1.603 177.962 176.300 0.099 0.000 1.100 126 R CA 1.735 57.864 56.100 0.049 0.000 0.980 126 R CB -0.306 30.041 30.300 0.078 0.000 0.875 126 R HN 0.410 8.487 8.270 0.002 0.194 0.445 127 F N 0.916 120.847 119.950 -0.032 0.000 2.069 127 F HA -0.380 4.379 4.527 0.385 0.000 0.298 127 F C 0.932 176.738 175.800 0.009 0.000 1.113 127 F CA 3.689 61.722 58.000 0.054 0.000 1.214 127 F CB -0.292 38.593 39.000 -0.191 0.000 0.978 127 F HN -0.538 7.842 8.300 0.133 0.000 0.474 128 A N -2.843 119.883 122.820 -0.157 0.000 1.933 128 A HA -0.379 3.536 4.320 -0.675 0.000 0.218 128 A C 1.981 179.426 177.584 -0.231 0.000 1.175 128 A CA 3.227 55.125 52.037 -0.231 0.000 0.628 128 A CB -1.017 18.097 19.000 0.189 0.000 0.814 128 A HN -0.259 7.946 8.150 0.092 0.000 0.444 129 T N 1.239 115.710 114.554 -0.138 0.000 2.867 129 T HA -0.287 4.014 4.350 -0.081 0.000 0.268 129 T C 1.832 176.390 174.700 -0.236 0.000 1.057 129 T CA 4.942 66.967 62.100 -0.125 0.000 1.136 129 T CB 0.045 68.871 68.868 -0.071 0.000 0.874 129 T HN -0.702 7.391 8.240 -0.082 0.098 0.466 130 V N 1.261 120.961 119.914 -0.356 0.000 2.273 130 V HA -0.373 3.467 4.120 -0.466 0.000 0.242 130 V C 1.554 177.207 176.094 -0.736 0.000 1.035 130 V CA 4.326 66.269 62.300 -0.595 0.000 1.013 130 V CB 0.041 31.283 31.823 -0.969 0.000 0.652 130 V HN -0.452 7.436 8.190 -0.293 0.126 0.452 131 V N -2.513 116.888 119.914 -0.854 0.000 2.324 131 V HA -0.543 3.015 4.120 -0.937 0.000 0.250 131 V C 1.615 177.460 176.094 -0.414 0.000 1.060 131 V CA 3.263 65.078 62.300 -0.808 0.000 1.042 131 V CB -1.424 29.777 31.823 -1.037 0.000 0.650 131 V HN -0.207 7.456 8.190 -0.878 0.000 0.450 132 E N -1.292 118.755 120.200 -0.254 0.000 2.130 132 E HA -0.480 4.016 4.350 0.244 0.000 0.196 132 E C 1.579 178.151 176.600 -0.047 0.000 0.998 132 E CA 3.210 59.621 56.400 0.017 0.000 0.806 132 E CB 0.001 29.710 29.700 0.016 0.000 0.738 132 E HN -0.480 7.643 8.360 -0.378 0.010 0.459 133 E N -2.983 117.085 120.200 -0.220 0.000 2.216 133 E HA -0.206 4.060 4.350 -0.140 0.000 0.192 133 E C 2.165 178.559 176.600 -0.343 0.000 0.988 133 E CA 1.929 58.192 56.400 -0.229 0.000 0.834 133 E CB -0.577 28.978 29.700 -0.242 0.000 0.772 133 E HN -0.451 7.613 8.360 -0.295 0.119 0.479 134 L N -0.782 120.074 121.223 -0.610 0.000 2.079 134 L HA -0.244 3.716 4.340 -0.633 0.000 0.210 134 L C -0.152 176.225 176.870 -0.821 0.000 1.081 134 L CA 2.350 56.655 54.840 -0.892 0.000 0.752 134 L CB 0.390 41.598 42.059 -1.419 0.000 0.896 134 L HN -0.475 7.219 8.230 -0.643 0.151 0.433 135 F N -6.009 113.797 119.950 -0.239 0.000 2.691 135 F HA 0.320 4.703 4.527 -0.239 0.000 0.371 135 F C -0.706 174.993 175.800 -0.168 0.000 1.159 135 F CA -2.618 55.235 58.000 -0.245 0.000 1.174 135 F CB -1.439 37.346 39.000 -0.359 0.000 1.419 135 F HN -0.795 7.241 8.300 -0.412 0.016 0.514 136 R N 2.535 123.048 120.500 0.022 0.000 2.057 136 R HA -0.073 4.296 4.340 0.049 0.000 0.224 136 R C 0.899 177.217 176.300 0.030 0.000 1.136 136 R CA 1.197 57.310 56.100 0.022 0.000 0.968 136 R CB 0.146 30.434 30.300 -0.021 0.000 0.863 136 R HN 0.167 8.410 8.270 -0.044 0.000 0.433 137 D N -1.454 118.949 120.400 0.005 0.000 2.165 137 D HA -0.050 4.601 4.640 0.018 0.000 0.213 137 D C 0.066 176.376 176.300 0.017 0.000 0.983 137 D CA 1.317 55.321 54.000 0.007 0.000 0.881 137 D CB 0.341 41.134 40.800 -0.011 0.000 1.028 137 D HN 0.027 8.387 8.370 -0.017 0.000 0.457 138 G N -2.231 106.556 108.800 -0.021 0.000 2.708 138 G HA2 0.077 4.043 3.960 0.009 0.000 0.289 138 G HA3 0.077 4.028 3.960 -0.014 0.000 0.289 138 G C -2.369 172.413 174.900 -0.197 0.000 1.416 138 G CA -0.988 44.086 45.100 -0.044 0.000 0.829 138 G HN -0.295 7.967 8.290 -0.046 0.000 0.480 139 V N -0.896 118.759 119.914 -0.433 0.000 2.837 139 V HA 0.111 3.945 4.120 -0.478 0.000 0.310 139 V C -1.280 173.928 176.094 -1.477 0.000 1.059 139 V CA -1.131 60.657 62.300 -0.854 0.000 1.004 139 V CB 1.670 32.876 31.823 -1.029 0.000 1.045 139 V HN 0.077 8.078 8.190 -0.316 0.000 0.465 140 N N -0.016 117.874 118.700 -1.350 0.000 2.815 140 N HA 0.128 3.405 4.740 -2.438 0.000 0.253 140 N C 0.416 175.410 175.510 -0.860 0.000 1.202 140 N CA -0.279 51.903 53.050 -1.448 0.000 0.925 140 N CB 2.926 40.852 38.487 -0.936 0.000 1.622 140 N HN -0.466 7.364 8.380 -0.918 0.000 0.497 141 W N 2.702 123.790 121.300 -0.353 0.000 2.321 141 W HA -0.262 4.193 4.660 -0.341 0.000 0.285 141 W C 0.911 177.311 176.519 -0.197 0.000 1.213 141 W CA 2.896 60.102 57.345 -0.232 0.000 1.205 141 W CB -0.716 28.686 29.460 -0.096 0.000 1.134 141 W HN 0.586 8.238 8.180 -0.880 0.000 0.549 142 G N -0.513 108.302 108.800 0.024 0.000 2.402 142 G HA2 -0.338 3.759 3.960 0.227 0.000 0.216 142 G HA3 -0.338 3.642 3.960 0.032 0.000 0.216 142 G C 0.734 175.511 174.900 -0.206 0.000 1.162 142 G CA 1.444 46.572 45.100 0.047 0.000 0.777 142 G HN -0.121 7.899 8.290 -0.390 0.036 0.539 143 R N 0.624 120.939 120.500 -0.308 0.000 2.093 143 R HA -0.111 3.997 4.340 -0.387 0.000 0.224 143 R C 2.814 178.880 176.300 -0.391 0.000 1.101 143 R CA 0.593 56.474 56.100 -0.364 0.000 0.979 143 R CB -0.676 29.421 30.300 -0.338 0.000 0.877 143 R HN -0.348 7.623 8.270 -0.352 0.088 0.441 144 I N -2.248 118.111 120.570 -0.352 0.000 2.315 144 I HA -0.413 3.668 4.170 -0.148 0.000 0.251 144 I C 1.019 176.823 176.117 -0.522 0.000 1.125 144 I CA 3.237 64.325 61.300 -0.354 0.000 1.392 144 I CB -0.924 36.803 38.000 -0.455 0.000 1.065 144 I HN -0.197 7.794 8.210 -0.364 0.000 0.424 145 V N -2.892 116.671 119.914 -0.584 0.000 2.380 145 V HA -0.501 3.128 4.120 -0.818 0.000 0.251 145 V C 1.408 177.120 176.094 -0.636 0.000 1.063 145 V CA 3.810 65.716 62.300 -0.658 0.000 1.055 145 V CB -0.804 30.711 31.823 -0.514 0.000 0.657 145 V HN -0.804 7.079 8.190 -0.481 0.019 0.455 146 A N -1.734 120.651 122.820 -0.724 0.000 2.015 146 A HA -0.287 3.593 4.320 -0.733 0.000 0.219 146 A C 1.185 178.627 177.584 -0.237 0.000 1.163 146 A CA 2.397 54.055 52.037 -0.631 0.000 0.646 146 A CB -0.822 17.785 19.000 -0.655 0.000 0.806 146 A HN -0.329 7.277 8.150 -0.706 0.120 0.448 147 F N 0.779 120.540 119.950 -0.315 0.000 2.069 147 F HA -0.449 4.053 4.527 -0.043 0.000 0.298 147 F C 1.188 177.100 175.800 0.187 0.000 1.113 147 F CA 3.527 61.497 58.000 -0.050 0.000 1.214 147 F CB 0.071 39.074 39.000 0.005 0.000 0.978 147 F HN -0.391 7.647 8.300 -0.169 0.161 0.474 148 F N -3.029 117.000 119.950 0.133 0.000 2.095 148 F HA -0.329 4.224 4.527 0.043 0.000 0.298 148 F C 2.632 178.472 175.800 0.066 0.000 1.104 148 F CA 0.351 58.266 58.000 -0.142 0.000 1.232 148 F CB -1.279 37.206 39.000 -0.858 0.000 0.987 148 F HN -0.773 7.630 8.300 0.171 0.000 0.475 149 E N -0.372 119.982 120.200 0.257 0.000 2.070 149 E HA -0.389 4.176 4.350 0.359 0.000 0.197 149 E C 2.621 179.297 176.600 0.127 0.000 1.004 149 E CA 2.981 59.493 56.400 0.187 0.000 0.805 149 E CB -0.274 29.399 29.700 -0.045 0.000 0.744 149 E HN -0.919 7.522 8.360 0.135 0.000 0.451 150 F N 0.470 120.369 119.950 -0.085 0.000 2.063 150 F HA -0.415 4.038 4.527 -0.123 0.000 0.298 150 F C 1.693 177.502 175.800 0.015 0.000 1.109 150 F CA 2.259 60.198 58.000 -0.102 0.000 1.212 150 F CB -0.601 38.257 39.000 -0.237 0.000 0.973 150 F HN -0.009 8.388 8.300 0.162 0.000 0.480 151 G N -2.280 106.472 108.800 -0.080 0.000 2.476 151 G HA2 -0.526 3.196 3.960 -0.396 0.000 0.218 151 G HA3 -0.526 3.446 3.960 0.020 0.000 0.218 151 G C 1.303 176.151 174.900 -0.088 0.000 1.164 151 G CA 2.248 47.258 45.100 -0.151 0.000 0.768 151 G HN -0.391 7.965 8.290 0.110 0.000 0.560 152 G N 0.911 109.756 108.800 0.073 0.000 2.422 152 G HA2 -0.253 3.653 3.960 -0.090 0.000 0.218 152 G HA3 -0.253 3.721 3.960 0.024 0.000 0.218 152 G C 1.483 176.356 174.900 -0.045 0.000 1.146 152 G CA 1.846 46.940 45.100 -0.010 0.000 0.769 152 G HN -0.365 8.071 8.290 0.244 0.000 0.547 153 V N 3.298 123.209 119.914 -0.004 0.000 2.358 153 V HA -0.356 3.787 4.120 0.039 0.000 0.246 153 V C 1.825 177.920 176.094 0.001 0.000 1.047 153 V CA 3.179 65.501 62.300 0.036 0.000 1.035 153 V CB -0.402 31.501 31.823 0.134 0.000 0.658 153 V HN 0.278 8.372 8.190 0.024 0.110 0.452 154 M N -0.010 119.538 119.600 -0.088 0.000 2.288 154 M HA -0.356 4.106 4.480 -0.029 0.000 0.266 154 M C 1.306 177.528 176.300 -0.130 0.000 1.072 154 M CA 3.606 58.832 55.300 -0.124 0.000 1.132 154 M CB 0.420 32.831 32.600 -0.315 0.000 1.386 154 M HN 0.095 8.289 8.290 -0.161 0.000 0.432 155 C N -0.343 118.858 119.300 -0.164 0.000 2.442 155 C HA -0.370 3.981 4.460 -0.180 0.000 0.279 155 C C 2.453 177.346 174.990 -0.163 0.000 1.237 155 C CA 3.676 62.583 59.018 -0.185 0.000 1.722 155 C CB 0.445 28.040 27.740 -0.241 0.000 2.056 155 C HN 0.434 8.449 8.230 -0.174 0.110 0.469 156 V N -2.729 117.098 119.914 -0.145 0.000 2.469 156 V HA -0.478 3.534 4.120 -0.179 0.000 0.251 156 V C 1.471 177.502 176.094 -0.104 0.000 1.064 156 V CA 3.804 66.021 62.300 -0.139 0.000 1.066 156 V CB -0.615 31.139 31.823 -0.115 0.000 0.667 156 V HN -0.415 7.695 8.190 -0.134 0.000 0.461 157 E N -0.866 119.294 120.200 -0.068 0.000 2.130 157 E HA -0.343 3.989 4.350 -0.030 0.000 0.196 157 E C 2.407 178.977 176.600 -0.049 0.000 0.998 157 E CA 3.029 59.405 56.400 -0.039 0.000 0.806 157 E CB -0.644 29.051 29.700 -0.009 0.000 0.738 157 E HN -0.380 7.841 8.360 -0.064 0.100 0.459 158 S N -1.272 114.390 115.700 -0.064 0.000 2.371 158 S HA -0.182 4.264 4.470 -0.040 0.000 0.224 158 S C 2.011 176.578 174.600 -0.055 0.000 1.029 158 S CA 3.016 61.184 58.200 -0.053 0.000 0.978 158 S CB -0.215 62.954 63.200 -0.051 0.000 0.833 158 S HN -0.526 7.622 8.310 -0.078 0.115 0.466 159 V N 3.398 123.257 119.914 -0.092 0.000 2.490 159 V HA -0.432 3.661 4.120 -0.046 0.000 0.250 159 V C 1.215 177.230 176.094 -0.131 0.000 1.061 159 V CA 3.339 65.565 62.300 -0.124 0.000 1.064 159 V CB -0.166 31.500 31.823 -0.262 0.000 0.670 159 V HN -0.617 7.428 8.190 -0.113 0.077 0.461 160 N N -1.019 117.612 118.700 -0.115 0.000 2.192 160 N HA -0.292 4.380 4.740 -0.113 0.000 0.188 160 N C 1.016 176.497 175.510 -0.050 0.000 1.013 160 N CA 2.562 55.559 53.050 -0.088 0.000 0.863 160 N CB 0.252 38.702 38.487 -0.063 0.000 0.990 160 N HN 0.029 8.326 8.380 -0.110 0.017 0.430 161 R N -1.196 119.283 120.500 -0.036 0.000 2.005 161 R HA 0.064 4.394 4.340 -0.016 0.000 0.213 161 R C 0.064 176.365 176.300 0.003 0.000 1.308 161 R CA 1.148 57.237 56.100 -0.018 0.000 1.022 161 R CB 1.420 31.706 30.300 -0.023 0.000 0.883 161 R HN -0.461 7.658 8.270 -0.043 0.125 0.470 162 E N -5.763 114.443 120.200 0.010 0.000 3.180 162 E HA 0.053 4.445 4.350 0.069 0.000 0.144 162 E C -0.769 175.852 176.600 0.035 0.000 0.960 162 E CA 0.284 56.706 56.400 0.038 0.000 1.536 162 E CB -0.704 29.014 29.700 0.029 0.000 1.022 162 E HN -0.176 8.183 8.360 -0.003 0.000 0.350 163 M N 1.108 120.725 119.600 0.027 0.000 3.101 163 M HA 0.147 4.644 4.480 0.029 0.000 0.307 163 M C 0.545 176.869 176.300 0.040 0.000 1.315 163 M CA -0.580 54.734 55.300 0.023 0.000 0.734 163 M CB 0.390 32.988 32.600 -0.004 0.000 1.392 163 M HN -0.168 8.040 8.290 0.016 0.092 0.496 164 S N 3.691 119.447 115.700 0.093 0.000 2.365 164 S HA -0.257 4.262 4.470 0.082 0.000 0.225 164 S C 0.206 174.881 174.600 0.126 0.000 1.039 164 S CA 5.192 63.473 58.200 0.135 0.000 1.033 164 S CB -1.528 61.834 63.200 0.270 0.000 0.887 164 S HN 0.347 8.725 8.310 0.113 0.000 0.447 165 P HA -0.185 4.368 4.420 0.222 0.000 0.217 165 P C 1.232 178.607 177.300 0.125 0.000 1.148 165 P CA 2.650 65.840 63.100 0.150 0.000 0.828 165 P CB -0.373 31.381 31.700 0.089 0.000 0.783 166 L N -2.565 118.698 121.223 0.067 0.000 2.127 166 L HA -0.297 4.082 4.340 0.066 0.000 0.211 166 L C 1.330 178.213 176.870 0.022 0.000 1.089 166 L CA 2.729 57.597 54.840 0.047 0.000 0.757 166 L CB -0.149 41.922 42.059 0.021 0.000 0.899 166 L HN -0.627 7.509 8.230 0.055 0.126 0.434 167 V N -1.289 118.598 119.914 -0.045 0.000 2.370 167 V HA -0.570 3.411 4.120 -0.233 0.000 0.252 167 V C 1.890 177.924 176.094 -0.099 0.000 1.068 167 V CA 4.558 66.721 62.300 -0.228 0.000 1.061 167 V CB -1.019 30.437 31.823 -0.610 0.000 0.656 167 V HN 0.114 8.141 8.190 -0.025 0.148 0.455 168 D N -1.264 119.258 120.400 0.205 0.000 2.144 168 D HA -0.215 4.782 4.640 0.595 0.000 0.200 168 D C 2.267 178.636 176.300 0.115 0.000 0.978 168 D CA 3.406 57.614 54.000 0.348 0.000 0.833 168 D CB -0.124 40.880 40.800 0.342 0.000 0.961 168 D HN -0.282 8.109 8.370 0.245 0.126 0.470 169 N N 0.172 118.903 118.700 0.051 0.000 2.084 169 N HA -0.239 4.386 4.740 -0.191 0.000 0.190 169 N C 2.587 178.114 175.510 0.029 0.000 1.030 169 N CA 3.008 56.034 53.050 -0.039 0.000 0.849 169 N CB 0.042 38.584 38.487 0.093 0.000 1.012 169 N HN -0.478 7.846 8.380 0.079 0.104 0.423 170 I N -0.808 119.811 120.570 0.080 0.000 2.151 170 I HA -0.513 3.682 4.170 0.042 0.000 0.243 170 I C 1.580 177.659 176.117 -0.063 0.000 1.080 170 I CA 4.207 65.494 61.300 -0.021 0.000 1.339 170 I CB -0.662 37.248 38.000 -0.150 0.000 1.039 170 I HN -0.196 8.043 8.210 0.050 0.000 0.409 171 A N -0.939 121.876 122.820 -0.008 0.000 1.978 171 A HA -0.285 4.080 4.320 0.075 0.000 0.220 171 A C 2.113 179.731 177.584 0.058 0.000 1.170 171 A CA 3.423 55.498 52.037 0.063 0.000 0.636 171 A CB -1.034 18.058 19.000 0.154 0.000 0.810 171 A HN -0.526 7.620 8.150 -0.006 0.000 0.448 172 L N -2.011 119.192 121.223 -0.034 0.000 2.046 172 L HA -0.257 4.049 4.340 -0.058 0.000 0.208 172 L C 2.169 178.983 176.870 -0.094 0.000 1.077 172 L CA 3.092 57.851 54.840 -0.134 0.000 0.747 172 L CB -0.960 40.885 42.059 -0.357 0.000 0.896 172 L HN -0.828 7.249 8.230 -0.050 0.123 0.432 173 W N -2.318 118.941 121.300 -0.069 0.000 2.436 173 W HA -0.239 4.495 4.660 0.123 0.000 0.284 173 W C 2.447 179.069 176.519 0.171 0.000 1.225 173 W CA 3.164 60.488 57.345 -0.036 0.000 1.271 173 W CB -0.354 28.872 29.460 -0.390 0.000 1.114 173 W HN -0.530 7.552 8.180 -0.027 0.081 0.559 174 M N -0.544 119.225 119.600 0.281 0.000 2.086 174 M HA -0.468 4.651 4.480 1.064 0.000 0.261 174 M C 2.059 178.729 176.300 0.618 0.000 1.067 174 M CA 4.829 60.506 55.300 0.629 0.000 1.116 174 M CB -0.076 32.792 32.600 0.446 0.000 1.348 174 M HN 0.212 8.469 8.290 0.087 0.085 0.407 175 T N -0.295 114.472 114.554 0.356 0.000 2.833 175 T HA -0.403 4.099 4.350 0.254 0.000 0.269 175 T C 1.838 176.700 174.700 0.270 0.000 1.054 175 T CA 4.301 66.560 62.100 0.264 0.000 1.135 175 T CB -0.343 68.627 68.868 0.171 0.000 0.869 175 T HN -0.291 8.110 8.240 0.269 0.000 0.466 176 E N 1.563 121.947 120.200 0.307 0.000 2.031 176 E HA -0.353 4.091 4.350 0.158 0.000 0.193 176 E C 2.335 179.117 176.600 0.303 0.000 0.994 176 E CA 3.789 60.346 56.400 0.262 0.000 0.800 176 E CB -0.157 29.716 29.700 0.288 0.000 0.752 176 E HN -0.643 7.807 8.360 0.321 0.102 0.447 177 Y N -1.137 119.440 120.300 0.461 0.000 2.242 177 Y HA -0.345 4.426 4.550 0.369 0.000 0.291 177 Y C 2.460 178.549 175.900 0.316 0.000 1.137 177 Y CA 3.969 62.359 58.100 0.482 0.000 1.181 177 Y CB 0.216 39.132 38.460 0.761 0.000 0.989 177 Y HN -0.356 8.428 8.280 0.840 0.000 0.527 178 L N -1.269 120.170 121.223 0.360 0.000 2.109 178 L HA -0.384 3.826 4.340 -0.216 0.000 0.207 178 L C 1.180 178.125 176.870 0.125 0.000 1.086 178 L CA 2.812 57.645 54.840 -0.010 0.000 0.760 178 L CB 0.166 42.147 42.059 -0.131 0.000 0.910 178 L HN 0.157 8.692 8.230 0.509 0.000 0.437 179 N N -2.104 116.696 118.700 0.167 0.000 2.376 179 N HA -0.258 4.618 4.740 0.228 0.000 0.177 179 N C 1.565 177.116 175.510 0.069 0.000 1.024 179 N CA 2.756 55.881 53.050 0.125 0.000 0.893 179 N CB 0.393 38.905 38.487 0.042 0.000 0.980 179 N HN 0.280 8.664 8.380 0.191 0.111 0.439 180 R N -2.915 117.626 120.500 0.069 0.000 2.297 180 R HA -0.072 4.251 4.340 -0.029 0.000 0.197 180 R C 0.900 177.189 176.300 -0.017 0.000 0.943 180 R CA 1.702 57.798 56.100 -0.006 0.000 1.038 180 R CB 0.440 30.698 30.300 -0.070 0.000 0.957 180 R HN -0.157 7.998 8.270 0.115 0.184 0.484 181 H N -2.244 116.824 119.070 -0.005 0.000 2.010 181 H HA 0.053 4.580 4.556 -0.048 0.000 0.175 181 H C 1.328 176.645 175.328 -0.019 0.000 0.966 181 H CA 1.375 57.381 56.048 -0.070 0.000 1.080 181 H CB 1.872 31.487 29.762 -0.244 0.000 1.072 181 H HN -0.635 7.694 8.280 0.165 0.050 0.373 182 L N 0.198 121.488 121.223 0.111 0.000 1.971 182 L HA -0.503 3.851 4.340 0.023 0.000 0.215 182 L C 1.309 178.282 176.870 0.171 0.000 1.072 182 L CA 4.236 59.105 54.840 0.049 0.000 0.758 182 L CB 0.263 42.252 42.059 -0.116 0.000 0.889 182 L HN -0.307 7.964 8.230 0.068 0.000 0.433 183 H N -1.246 117.880 119.070 0.094 0.000 2.292 183 H HA -0.534 4.123 4.556 0.169 0.000 0.292 183 H C 1.937 177.344 175.328 0.132 0.000 1.100 183 H CA 4.717 60.850 56.048 0.142 0.000 1.238 183 H CB 0.056 29.910 29.762 0.154 0.000 1.355 183 H HN 0.671 8.988 8.280 0.256 0.117 0.484 184 T N -1.810 112.921 114.554 0.296 0.000 2.788 184 T HA -0.483 3.970 4.350 0.171 0.000 0.268 184 T C 2.021 176.783 174.700 0.105 0.000 1.044 184 T CA 3.401 65.612 62.100 0.186 0.000 1.139 184 T CB -0.536 68.425 68.868 0.155 0.000 0.867 184 T HN 0.006 8.450 8.240 0.341 0.000 0.454 185 W N 3.012 124.303 121.300 -0.016 0.000 2.409 185 W HA -0.231 4.407 4.660 -0.036 0.000 0.299 185 W C 1.828 178.305 176.519 -0.069 0.000 1.203 185 W CA 3.972 61.291 57.345 -0.044 0.000 1.298 185 W CB 0.532 29.963 29.460 -0.049 0.000 1.127 185 W HN -0.402 7.867 8.180 0.329 0.108 0.528 186 I N -2.854 117.826 120.570 0.184 0.000 2.286 186 I HA -0.462 3.772 4.170 0.106 0.000 0.245 186 I C 2.013 178.082 176.117 -0.079 0.000 1.104 186 I CA 2.994 64.323 61.300 0.047 0.000 1.397 186 I CB -0.683 37.285 38.000 -0.052 0.000 1.072 186 I HN 0.338 8.561 8.210 0.212 0.114 0.417 187 Q N -1.770 117.947 119.800 -0.138 0.000 2.077 187 Q HA -0.352 3.925 4.340 -0.105 0.000 0.206 187 Q C 1.721 177.648 176.000 -0.121 0.000 0.989 187 Q CA 2.822 58.531 55.803 -0.156 0.000 0.853 187 Q CB -0.127 28.445 28.738 -0.277 0.000 0.907 187 Q HN 0.211 8.269 8.270 -0.162 0.115 0.418 188 D N -3.365 116.944 120.400 -0.152 0.000 2.183 188 D HA -0.156 4.408 4.640 -0.127 0.000 0.203 188 D C 0.834 176.996 176.300 -0.230 0.000 0.969 188 D CA 1.674 55.567 54.000 -0.177 0.000 0.842 188 D CB 0.253 40.931 40.800 -0.204 0.000 0.957 188 D HN -0.561 7.719 8.370 -0.151 0.000 0.484 189 N N 0.238 118.755 118.700 -0.305 0.000 3.324 189 N HA -0.038 4.537 4.740 -0.274 0.000 0.302 189 N C 0.143 175.578 175.510 -0.125 0.000 1.360 189 N CA -1.010 51.859 53.050 -0.302 0.000 1.190 189 N CB -0.462 37.673 38.487 -0.587 0.000 1.462 189 N HN -0.566 7.508 8.380 -0.308 0.122 0.532 190 G N 2.891 111.636 108.800 -0.091 0.000 5.229 190 G HA2 -0.430 3.505 3.960 -0.042 0.000 0.250 190 G HA3 -0.430 3.511 3.960 -0.031 0.000 0.250 190 G C -0.815 174.078 174.900 -0.013 0.000 1.380 190 G CA 0.432 45.506 45.100 -0.042 0.000 0.933 190 G HN -0.192 7.974 8.290 -0.108 0.060 0.731 191 G N -1.110 107.692 108.800 0.003 0.000 2.332 191 G HA2 -0.058 3.944 3.960 0.022 0.000 0.265 191 G HA3 -0.058 3.950 3.960 0.080 0.000 0.265 191 G C -0.719 174.221 174.900 0.066 0.000 1.329 191 G CA -0.534 44.593 45.100 0.045 0.000 0.949 191 G HN -0.581 7.664 8.290 -0.003 0.043 0.476 192 W N 0.720 121.895 121.300 -0.208 0.000 2.388 192 W HA -0.193 4.418 4.660 -0.082 0.000 0.294 192 W C 0.977 177.485 176.519 -0.018 0.000 1.212 192 W CA 4.041 61.294 57.345 -0.153 0.000 1.271 192 W CB 0.033 29.277 29.460 -0.360 0.000 1.126 192 W HN 0.546 8.866 8.180 0.234 0.000 0.535 193 D N -2.761 117.757 120.400 0.197 0.000 2.228 193 D HA -0.371 4.335 4.640 0.109 0.000 0.203 193 D C 1.500 177.806 176.300 0.010 0.000 0.988 193 D CA 3.608 57.668 54.000 0.099 0.000 0.864 193 D CB -0.860 39.986 40.800 0.077 0.000 0.928 193 D HN 0.228 8.721 8.370 0.206 0.000 0.469 194 A N -0.513 122.309 122.820 0.002 0.000 1.858 194 A HA -0.249 4.003 4.320 -0.113 0.000 0.216 194 A C 1.534 179.010 177.584 -0.181 0.000 1.190 194 A CA 2.931 54.917 52.037 -0.086 0.000 0.617 194 A CB -0.708 18.263 19.000 -0.049 0.000 0.827 194 A HN -0.514 7.511 8.150 0.043 0.151 0.443 195 F N -0.196 119.603 119.950 -0.251 0.000 2.043 195 F HA -0.378 3.797 4.527 -0.587 0.000 0.297 195 F C 1.323 176.974 175.800 -0.249 0.000 1.121 195 F CA 2.365 60.157 58.000 -0.346 0.000 1.199 195 F CB -0.189 38.656 39.000 -0.257 0.000 0.968 195 F HN -0.739 7.613 8.300 0.086 0.000 0.478 196 V N -0.208 119.347 119.914 -0.599 0.000 2.343 196 V HA -0.529 3.001 4.120 -0.984 0.000 0.247 196 V C 1.085 176.964 176.094 -0.358 0.000 1.051 196 V CA 3.368 65.312 62.300 -0.593 0.000 1.036 196 V CB 0.120 31.813 31.823 -0.216 0.000 0.654 196 V HN -0.748 7.349 8.190 -0.157 0.000 0.451 197 E N -2.121 117.930 120.200 -0.249 0.000 2.072 197 E HA -0.340 3.926 4.350 -0.140 0.000 0.191 197 E C 2.916 179.384 176.600 -0.219 0.000 0.985 197 E CA 2.448 58.739 56.400 -0.183 0.000 0.801 197 E CB 0.092 29.712 29.700 -0.133 0.000 0.750 197 E HN -0.381 7.851 8.360 -0.212 0.000 0.452 198 L N -0.445 120.570 121.223 -0.347 0.000 2.044 198 L HA -0.197 3.977 4.340 -0.276 0.000 0.205 198 L C 1.786 178.557 176.870 -0.166 0.000 1.075 198 L CA 2.460 57.056 54.840 -0.407 0.000 0.747 198 L CB 0.599 42.144 42.059 -0.857 0.000 0.903 198 L HN 0.415 8.290 8.230 -0.398 0.116 0.435 199 Y N -2.791 117.294 120.300 -0.358 0.000 2.723 199 Y HA 0.235 4.662 4.550 -0.204 0.000 0.374 199 Y C 0.465 176.162 175.900 -0.338 0.000 1.062 199 Y CA -2.973 54.942 58.100 -0.309 0.000 1.321 199 Y CB -2.165 36.137 38.460 -0.264 0.000 1.405 199 Y HN 0.183 8.031 8.280 -0.524 0.117 0.583 200 G N 0.834 109.576 108.800 -0.096 0.000 3.262 200 G HA2 -0.103 3.776 3.960 -0.157 0.000 0.222 200 G HA3 -0.103 3.788 3.960 -0.097 0.011 0.222 200 G C -1.543 173.320 174.900 -0.061 0.000 1.269 200 G CA -0.997 44.039 45.100 -0.106 0.000 1.032 200 G HN -0.138 8.061 8.290 -0.063 0.054 0.502 201 P HA -0.232 4.186 4.420 -0.003 0.000 0.286 201 P C -0.683 176.612 177.300 -0.007 0.000 1.522 201 P CA 0.194 63.289 63.100 -0.008 0.000 1.147 201 P CB 0.540 32.244 31.700 0.007 0.000 0.722 202 S N -0.064 115.637 115.700 0.002 0.000 2.596 202 S HA -0.271 4.199 4.470 -0.001 0.000 0.298 202 S C 0.923 175.523 174.600 0.001 0.000 1.255 202 S CA 1.878 60.079 58.200 0.002 0.000 1.083 202 S CB -0.019 63.185 63.200 0.007 0.000 0.837 202 S HN 0.055 8.369 8.310 0.007 0.000 0.499 203 M N 2.002 121.601 119.600 -0.002 0.000 7.318 203 M HA -0.502 3.975 4.480 -0.004 0.000 0.195 203 M C -0.226 176.072 176.300 -0.004 0.000 0.480 203 M CA 2.599 57.898 55.300 -0.002 0.000 1.311 203 M CB -0.920 31.681 32.600 0.002 0.000 0.422 203 M HN 0.508 8.796 8.290 -0.004 0.000 0.290 204 R N 0.000 120.500 120.500 0.000 0.000 2.786 204 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 204 R CA 0.000 56.100 56.100 0.000 0.000 0.921 204 R CB 0.000 30.305 30.300 0.008 0.000 0.687 204 R HN 0.000 8.250 8.270 0.004 0.022 0.535