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 2kcq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTTPDILDQ IRVHGADAYP EEGCGFLLGT VTDDGDNRVA ALHRATNRRS DATA SEQUENCE EQRTRRYELT ADDYRAADAA AQEQGLDVVG VYHSHPDHPA RPSATDLEEA DATA SEQUENCE TFPGFTYVIV SVRDGAPEAL TAWALAPDRS EFHREDIVRP DPEAPLEHHH DATA SEQUENCE HHH 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 4.473 4.480 -0.012 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 6.659 127.045 120.400 -0.023 0.000 2.172 2 K HA 0.982 5.531 4.320 -0.026 -0.245 0.276 2 K C -0.575 176.007 176.600 -0.030 0.000 1.013 2 K CA -1.131 55.140 56.287 -0.026 0.000 0.913 2 K CB 1.653 34.138 32.500 -0.026 0.000 1.055 2 K HN 0.835 9.006 8.250 -0.023 0.065 0.461 3 T N 3.207 117.742 114.554 -0.032 0.000 2.932 3 T HA 0.447 4.777 4.350 -0.032 0.000 0.318 3 T C -1.622 173.058 174.700 -0.034 0.000 1.265 3 T CA -1.428 60.652 62.100 -0.034 0.000 1.036 3 T CB 2.274 71.118 68.868 -0.039 0.000 1.209 3 T HN 0.555 8.776 8.240 -0.032 0.000 0.484 4 T N 2.806 117.341 114.554 -0.032 0.000 2.928 4 T HA 0.674 5.006 4.350 -0.029 0.000 0.284 4 T C -0.184 174.497 174.700 -0.032 0.000 1.008 4 T CA -3.966 58.116 62.100 -0.030 0.000 1.057 4 T CB 0.225 69.078 68.868 -0.026 0.000 1.018 4 T HN 0.530 8.752 8.240 -0.030 0.000 0.493 5 P HA -0.245 4.152 4.420 -0.038 0.000 0.216 5 P C 0.994 178.273 177.300 -0.035 0.000 1.150 5 P CA 2.692 65.772 63.100 -0.034 0.000 0.843 5 P CB -0.398 31.284 31.700 -0.029 0.000 0.787 6 D N -3.071 117.312 120.400 -0.029 0.000 2.144 6 D HA -0.236 4.386 4.640 -0.031 0.000 0.200 6 D C 2.316 178.599 176.300 -0.028 0.000 0.978 6 D CA 2.859 56.842 54.000 -0.028 0.000 0.833 6 D CB -0.963 39.825 40.800 -0.020 0.000 0.961 6 D HN 0.546 8.883 8.370 -0.026 0.018 0.470 7 I N 0.453 121.008 120.570 -0.025 0.000 2.286 7 I HA -0.321 3.847 4.170 -0.003 0.000 0.245 7 I C 1.792 177.883 176.117 -0.044 0.000 1.104 7 I CA 0.580 61.867 61.300 -0.020 0.000 1.397 7 I CB -0.888 37.101 38.000 -0.017 0.000 1.072 7 I HN -0.577 7.520 8.210 -0.026 0.097 0.417 8 L N -0.729 120.460 121.223 -0.057 0.000 2.043 8 L HA -0.537 3.741 4.340 -0.103 0.000 0.212 8 L C 2.011 178.830 176.870 -0.085 0.000 1.075 8 L CA 3.822 58.614 54.840 -0.080 0.000 0.752 8 L CB -0.736 41.283 42.059 -0.068 0.000 0.891 8 L HN 0.006 8.207 8.230 -0.048 0.000 0.432 9 D N -1.840 118.519 120.400 -0.068 0.000 2.117 9 D HA -0.288 4.308 4.640 -0.073 0.000 0.198 9 D C 2.213 178.460 176.300 -0.089 0.000 0.982 9 D CA 3.479 57.436 54.000 -0.072 0.000 0.828 9 D CB 0.168 40.933 40.800 -0.059 0.000 0.967 9 D HN -0.435 7.895 8.370 -0.057 0.006 0.464 10 Q N -0.794 118.957 119.800 -0.082 0.000 2.181 10 Q HA -0.332 3.892 4.340 -0.192 0.000 0.205 10 Q C 2.883 178.844 176.000 -0.065 0.000 0.980 10 Q CA 3.023 58.757 55.803 -0.116 0.000 0.862 10 Q CB 0.036 28.747 28.738 -0.046 0.000 0.905 10 Q HN -0.572 7.660 8.270 -0.062 0.000 0.429 11 I N -0.859 119.680 120.570 -0.053 0.000 2.163 11 I HA -0.417 3.744 4.170 -0.015 0.000 0.240 11 I C 1.812 177.856 176.117 -0.121 0.000 1.081 11 I CA 3.837 65.051 61.300 -0.144 0.000 1.353 11 I CB -0.194 37.578 38.000 -0.380 0.000 1.054 11 I HN 0.096 8.142 8.210 -0.077 0.118 0.407 12 R N -0.651 119.776 120.500 -0.123 0.000 2.092 12 R HA -0.308 3.973 4.340 -0.099 0.000 0.231 12 R C 2.384 178.640 176.300 -0.072 0.000 1.119 12 R CA 3.227 59.269 56.100 -0.095 0.000 0.970 12 R CB -0.503 29.744 30.300 -0.089 0.000 0.864 12 R HN -0.713 7.482 8.270 -0.125 0.000 0.440 13 V N 0.309 120.166 119.914 -0.095 0.000 2.427 13 V HA -0.453 3.616 4.120 -0.085 0.000 0.248 13 V C 1.834 177.878 176.094 -0.083 0.000 1.051 13 V CA 4.725 66.954 62.300 -0.117 0.000 1.048 13 V CB -0.048 31.664 31.823 -0.185 0.000 0.666 13 V HN 0.171 8.285 8.190 -0.111 0.009 0.456 14 H N -0.271 118.806 119.070 0.012 0.000 2.457 14 H HA -0.283 4.302 4.556 0.049 0.000 0.294 14 H C 2.491 177.870 175.328 0.084 0.000 1.064 14 H CA 3.666 59.753 56.048 0.066 0.000 1.330 14 H CB -0.359 29.486 29.762 0.139 0.000 1.395 14 H HN -0.027 8.137 8.280 -0.055 0.083 0.541 15 G N -1.644 107.248 108.800 0.154 0.000 2.402 15 G HA2 -0.348 3.687 3.960 0.124 0.000 0.216 15 G HA3 -0.348 3.577 3.960 -0.058 0.000 0.216 15 G C 0.338 175.199 174.900 -0.066 0.000 1.162 15 G CA 1.765 46.884 45.100 0.033 0.000 0.777 15 G HN -0.175 8.062 8.290 0.109 0.119 0.539 16 A N -0.087 122.706 122.820 -0.046 0.000 2.014 16 A HA -0.107 4.182 4.320 -0.052 0.000 0.218 16 A C 0.629 178.256 177.584 0.072 0.000 1.163 16 A CA 2.069 54.096 52.037 -0.016 0.000 0.652 16 A CB -0.342 18.641 19.000 -0.029 0.000 0.808 16 A HN -0.514 7.530 8.150 -0.037 0.084 0.449 17 D N -1.367 119.086 120.400 0.087 0.000 2.149 17 D HA -0.221 4.468 4.640 0.082 0.000 0.201 17 D C 1.688 178.077 176.300 0.148 0.000 0.972 17 D CA 2.933 56.998 54.000 0.110 0.000 0.835 17 D CB 0.527 41.405 40.800 0.130 0.000 0.966 17 D HN -0.383 7.900 8.370 0.077 0.133 0.476 18 A N -0.471 122.467 122.820 0.197 0.000 1.898 18 A HA -0.165 4.245 4.320 0.149 0.000 0.216 18 A C 0.614 178.361 177.584 0.272 0.000 1.181 18 A CA 2.168 54.337 52.037 0.220 0.000 0.620 18 A CB 0.046 19.199 19.000 0.256 0.000 0.819 18 A HN -0.104 8.060 8.150 0.200 0.106 0.442 19 Y N -2.648 117.683 120.300 0.052 0.000 2.480 19 Y HA -0.016 4.774 4.550 0.039 -0.217 0.338 19 Y C -0.184 175.736 175.900 0.034 0.000 1.220 19 Y CA -1.614 56.511 58.100 0.042 0.000 1.430 19 Y CB -0.474 38.012 38.460 0.044 0.000 1.311 19 Y HN -0.728 7.840 8.280 0.480 0.000 0.575 20 P HA -0.020 4.352 4.420 -0.080 0.000 0.245 20 P C -0.698 176.498 177.300 -0.175 0.000 1.212 20 P CA -0.029 63.046 63.100 -0.042 0.000 0.774 20 P CB 0.360 32.051 31.700 -0.014 0.000 0.999 21 E N -0.061 120.096 120.200 -0.070 0.000 2.409 21 E HA -0.082 4.221 4.350 -0.077 0.000 0.257 21 E C -0.027 176.496 176.600 -0.128 0.000 1.150 21 E CA -0.706 55.651 56.400 -0.071 0.000 0.942 21 E CB 0.537 30.236 29.700 -0.002 0.000 0.979 21 E HN -0.480 7.806 8.360 0.010 0.080 0.447 22 E N -0.095 120.052 120.200 -0.088 0.000 1.963 22 E HA -0.001 4.265 4.350 -0.141 0.000 0.274 22 E C -0.797 175.794 176.600 -0.015 0.000 1.061 22 E CA -0.346 56.006 56.400 -0.081 0.000 0.847 22 E CB -0.703 28.957 29.700 -0.066 0.000 1.083 22 E HN 0.204 8.529 8.360 -0.058 0.000 0.402 23 G N 2.711 111.522 108.800 0.020 0.000 2.746 23 G HA2 0.374 4.339 3.960 0.009 0.000 0.297 23 G HA3 0.374 4.357 3.960 0.038 0.000 0.297 23 G C -1.484 173.427 174.900 0.020 0.000 1.426 23 G CA -0.022 45.094 45.100 0.026 0.000 0.989 23 G HN -0.392 7.919 8.290 0.035 0.000 0.520 24 C N -0.654 118.590 119.300 -0.093 0.000 2.566 24 C HA 1.064 5.462 4.460 -0.103 0.000 0.401 24 C C -0.682 173.993 174.990 -0.527 0.000 2.232 24 C CA -3.403 55.473 59.018 -0.236 0.000 1.808 24 C CB 2.964 30.553 27.740 -0.250 0.000 2.068 24 C HN 0.304 8.474 8.230 -0.100 0.000 0.441 25 G N -3.037 105.109 108.800 -1.089 0.000 2.659 25 G HA2 0.744 4.377 3.960 -0.730 0.000 0.296 25 G HA3 0.744 3.373 3.960 -2.219 0.000 0.296 25 G C -2.809 171.352 174.900 -1.231 0.000 1.369 25 G CA -0.388 43.883 45.100 -1.381 0.000 0.937 25 G HN 0.533 8.172 8.290 -1.085 0.000 0.485 26 F N -0.392 119.388 119.950 -0.284 0.000 2.458 26 F HA 0.399 4.891 4.527 -0.058 0.000 0.330 26 F C -1.089 174.747 175.800 0.059 0.000 1.082 26 F CA -1.120 56.840 58.000 -0.068 0.000 0.995 26 F CB 4.109 43.087 39.000 -0.037 0.000 1.170 26 F HN 0.881 9.022 8.300 -0.088 0.106 0.478 27 L N 0.874 122.249 121.223 0.255 0.000 2.262 27 L HA 0.267 4.723 4.340 0.195 0.000 0.288 27 L C -1.300 175.602 176.870 0.052 0.000 1.035 27 L CA -0.775 54.162 54.840 0.160 0.000 0.820 27 L CB 0.388 42.516 42.059 0.115 0.000 1.204 27 L HN 0.853 9.140 8.230 0.261 0.099 0.424 28 L N 2.561 123.807 121.223 0.039 0.000 2.307 28 L HA 0.993 5.519 4.340 -0.057 -0.220 0.284 28 L C -0.274 176.586 176.870 -0.017 0.000 1.023 28 L CA -1.757 53.072 54.840 -0.019 0.000 0.810 28 L CB 1.547 43.589 42.059 -0.029 0.000 1.231 28 L HN 0.308 8.583 8.230 0.076 0.000 0.423 29 G N 0.641 109.424 108.800 -0.030 0.000 2.570 29 G HA2 0.652 4.596 3.960 -0.027 0.000 0.310 29 G HA3 0.652 4.875 3.960 -0.041 -0.287 0.310 29 G C -2.431 172.467 174.900 -0.004 0.000 1.266 29 G CA 0.811 45.894 45.100 -0.028 0.000 0.825 29 G HN 0.351 8.617 8.290 -0.040 0.000 0.483 30 T N -1.676 112.858 114.554 -0.034 0.000 2.942 30 T HA 0.410 4.817 4.350 0.096 0.000 0.289 30 T C -1.044 173.621 174.700 -0.058 0.000 1.044 30 T CA -2.229 59.861 62.100 -0.016 0.000 1.023 30 T CB 2.963 71.770 68.868 -0.101 0.000 1.123 30 T HN 0.191 8.396 8.240 -0.058 0.000 0.512 31 V N 3.318 123.178 119.914 -0.090 0.000 2.385 31 V HA 0.161 4.347 4.120 -0.079 -0.113 0.269 31 V C 0.770 176.804 176.094 -0.100 0.000 1.043 31 V CA -0.717 61.514 62.300 -0.114 0.000 0.906 31 V CB -0.774 30.971 31.823 -0.130 0.000 0.995 31 V HN -0.154 8.223 8.190 -0.063 -0.225 0.467 32 T N 4.132 118.672 114.554 -0.022 0.000 2.802 32 T HA -0.098 4.245 4.350 -0.012 0.000 0.305 32 T C 0.840 175.604 174.700 0.107 0.000 1.053 32 T CA -1.251 60.858 62.100 0.014 0.000 1.058 32 T CB 0.978 69.849 68.868 0.004 0.000 0.988 32 T HN 0.617 8.844 8.240 -0.023 0.000 0.539 33 D N 0.212 120.674 120.400 0.104 0.000 2.309 33 D HA -0.253 4.526 4.640 0.232 0.000 0.212 33 D C 0.229 176.575 176.300 0.076 0.000 0.968 33 D CA 2.442 56.520 54.000 0.129 0.000 0.882 33 D CB 0.034 40.880 40.800 0.078 0.000 0.918 33 D HN 0.440 8.846 8.370 0.060 0.000 0.503 34 D N -2.737 117.695 120.400 0.053 0.000 2.317 34 D HA -0.110 4.543 4.640 0.022 0.000 0.211 34 D C 0.922 177.242 176.300 0.034 0.000 0.966 34 D CA 0.735 54.753 54.000 0.031 0.000 0.876 34 D CB -0.045 40.767 40.800 0.019 0.000 0.927 34 D HN -0.300 8.052 8.370 0.049 0.047 0.519 35 G N -0.556 108.279 108.800 0.059 0.000 2.176 35 G HA2 -0.380 3.632 3.960 0.087 0.000 0.232 35 G HA3 -0.380 3.600 3.960 0.035 0.000 0.232 35 G C -0.836 174.083 174.900 0.033 0.000 0.986 35 G CA -0.167 44.965 45.100 0.054 0.000 0.643 35 G HN -0.027 8.128 8.290 0.087 0.187 0.522 36 D N 0.380 120.794 120.400 0.023 0.000 2.388 36 D HA 0.046 4.691 4.640 0.008 0.000 0.254 36 D C -1.094 175.198 176.300 -0.013 0.000 1.111 36 D CA -1.519 52.484 54.000 0.006 0.000 0.993 36 D CB 2.138 42.942 40.800 0.006 0.000 1.118 36 D HN -0.712 7.603 8.370 0.028 0.072 0.502 37 N N -0.508 118.175 118.700 -0.028 0.000 2.443 37 N HA 0.303 5.135 4.740 -0.061 -0.129 0.295 37 N C -1.393 174.090 175.510 -0.044 0.000 1.076 37 N CA -0.679 52.338 53.050 -0.054 0.000 0.919 37 N CB 2.449 40.883 38.487 -0.089 0.000 1.176 37 N HN 0.289 8.658 8.380 -0.019 0.000 0.487 38 R N 1.988 122.458 120.500 -0.051 0.000 2.437 38 R HA 0.701 5.232 4.340 -0.038 -0.214 0.310 38 R C -1.540 174.732 176.300 -0.046 0.000 0.955 38 R CA -1.466 54.606 56.100 -0.046 0.000 0.851 38 R CB 3.259 33.529 30.300 -0.049 0.000 1.161 38 R HN 0.789 9.024 8.270 -0.059 0.000 0.446 39 V N 6.439 126.332 119.914 -0.034 0.000 2.455 39 V HA -0.154 4.060 4.120 -0.023 -0.108 0.273 39 V C -1.484 174.598 176.094 -0.020 0.000 1.045 39 V CA 1.085 63.372 62.300 -0.021 0.000 0.976 39 V CB 0.040 31.859 31.823 -0.006 0.000 0.993 39 V HN 0.239 8.410 8.190 -0.032 0.000 0.475 40 A N 7.598 130.408 122.820 -0.018 0.000 2.226 40 A HA 0.335 4.643 4.320 -0.021 0.000 0.207 40 A C -1.060 176.528 177.584 0.007 0.000 1.293 40 A CA -0.443 51.582 52.037 -0.020 0.000 0.968 40 A CB 2.239 21.208 19.000 -0.053 0.000 1.044 40 A HN 0.502 8.536 8.150 -0.015 0.107 0.493 41 A N -1.019 121.814 122.820 0.022 0.000 2.435 41 A HA 0.416 4.771 4.320 0.058 0.000 0.304 41 A C -2.654 174.980 177.584 0.083 0.000 1.064 41 A CA -0.880 51.186 52.037 0.049 0.000 0.727 41 A CB 2.899 21.917 19.000 0.029 0.000 1.284 41 A HN 0.253 8.316 8.150 0.015 0.097 0.415 42 L N 1.415 122.709 121.223 0.118 0.000 2.381 42 L HA 0.667 5.105 4.340 0.163 0.000 0.268 42 L C -0.774 176.130 176.870 0.057 0.000 0.997 42 L CA -1.163 53.755 54.840 0.130 0.000 0.818 42 L CB 3.455 45.632 42.059 0.197 0.000 1.310 42 L HN 0.200 8.504 8.230 0.124 0.000 0.416 43 H N 1.713 120.737 119.070 -0.077 0.000 3.083 43 H HA 0.269 4.697 4.556 -0.214 0.000 0.339 43 H C -1.543 173.722 175.328 -0.105 0.000 1.020 43 H CA -0.477 55.502 56.048 -0.115 0.000 1.360 43 H CB 3.373 33.127 29.762 -0.015 0.000 1.811 43 H HN 0.126 8.498 8.280 0.153 0.000 0.493 44 R N 7.203 127.485 120.500 -0.364 0.000 2.349 44 R HA 0.302 4.597 4.340 -0.224 -0.089 0.299 44 R C -0.606 175.684 176.300 -0.017 0.000 1.027 44 R CA -1.831 54.153 56.100 -0.194 0.000 0.958 44 R CB 0.746 30.961 30.300 -0.143 0.000 1.047 44 R HN 0.474 8.356 8.270 -0.647 0.000 0.468 45 A N 7.072 129.903 122.820 0.018 0.000 3.051 45 A HA 0.026 4.677 4.320 0.317 -0.141 0.257 45 A C -1.303 176.334 177.584 0.089 0.000 1.785 45 A CA -0.081 52.051 52.037 0.157 0.000 1.420 45 A CB -1.072 18.007 19.000 0.131 0.000 1.063 45 A HN 0.714 8.642 8.150 -0.155 0.129 0.630 46 T N 0.648 115.244 114.554 0.070 0.000 3.105 46 T HA 0.160 4.549 4.350 0.065 0.000 0.321 46 T C -1.886 172.846 174.700 0.053 0.000 1.135 46 T CA -0.747 61.387 62.100 0.057 0.000 1.053 46 T CB 3.474 72.370 68.868 0.047 0.000 1.133 46 T HN -0.152 8.046 8.240 0.056 0.076 0.463 47 N N 4.636 123.373 118.700 0.063 0.000 2.431 47 N HA -0.092 4.955 4.740 0.084 -0.256 0.265 47 N C -0.052 175.489 175.510 0.051 0.000 1.184 47 N CA 0.715 53.804 53.050 0.066 0.000 0.943 47 N CB 0.774 39.299 38.487 0.062 0.000 1.080 47 N HN 0.104 8.520 8.380 0.060 0.000 0.477 48 R N 4.397 124.926 120.500 0.049 0.000 2.396 48 R HA 0.150 4.516 4.340 0.043 0.000 0.292 48 R C -1.155 175.178 176.300 0.055 0.000 1.240 48 R CA -0.828 55.298 56.100 0.045 0.000 1.270 48 R CB -0.627 29.693 30.300 0.033 0.000 1.108 48 R HN 0.240 8.543 8.270 0.055 0.000 0.573 49 R N 4.215 124.745 120.500 0.050 0.000 2.507 49 R HA 0.232 4.605 4.340 0.055 0.000 0.298 49 R C -1.128 175.194 176.300 0.037 0.000 1.087 49 R CA -0.522 55.607 56.100 0.049 0.000 0.917 49 R CB 0.725 31.056 30.300 0.052 0.000 1.173 49 R HN 0.316 8.613 8.270 0.045 0.000 0.472 50 S N 5.199 120.920 115.700 0.034 0.000 2.713 50 S HA 0.182 4.667 4.470 0.025 0.000 0.277 50 S C -0.741 173.872 174.600 0.022 0.000 1.168 50 S CA -1.174 57.042 58.200 0.026 0.000 0.994 50 S CB 0.793 64.008 63.200 0.025 0.000 1.054 50 S HN 0.419 8.752 8.310 0.038 0.000 0.555 51 E N 1.228 121.438 120.200 0.017 0.000 1.775 51 E HA -0.037 4.320 4.350 0.012 0.000 0.266 51 E C -1.143 175.463 176.600 0.010 0.000 1.191 51 E CA -0.071 56.337 56.400 0.012 0.000 1.048 51 E CB -1.200 28.506 29.700 0.010 0.000 1.081 51 E HN 0.191 8.561 8.360 0.016 0.000 0.434 52 Q N 1.858 121.663 119.800 0.009 0.000 2.282 52 Q HA 0.248 4.591 4.340 0.006 0.000 0.260 52 Q C -0.263 175.735 176.000 -0.004 0.000 0.964 52 Q CA -1.108 54.697 55.803 0.005 0.000 0.880 52 Q CB 1.542 30.286 28.738 0.010 0.000 1.286 52 Q HN -0.301 7.949 8.270 0.011 0.027 0.445 53 R N 4.949 125.445 120.500 -0.007 0.000 2.391 53 R HA 0.213 4.545 4.340 -0.014 0.000 0.310 53 R C -0.729 175.558 176.300 -0.022 0.000 1.174 53 R CA 0.156 56.249 56.100 -0.013 0.000 1.118 53 R CB -0.509 29.786 30.300 -0.009 0.000 1.134 53 R HN 0.437 8.705 8.270 -0.003 0.000 0.524 54 T N 2.632 117.165 114.554 -0.035 0.000 2.749 54 T HA 0.125 4.447 4.350 -0.047 0.000 0.310 54 T C -2.006 172.646 174.700 -0.080 0.000 1.496 54 T CA -0.732 61.334 62.100 -0.056 0.000 1.006 54 T CB 1.706 70.536 68.868 -0.064 0.000 1.457 54 T HN -0.111 8.108 8.240 -0.034 0.000 0.497 55 R N 1.488 121.924 120.500 -0.106 0.000 2.441 55 R HA 0.186 4.472 4.340 -0.090 0.000 0.284 55 R C -0.458 175.711 176.300 -0.220 0.000 1.070 55 R CA 0.020 56.046 56.100 -0.123 0.000 1.047 55 R CB 0.714 30.955 30.300 -0.098 0.000 1.016 55 R HN 0.061 8.269 8.270 -0.102 0.000 0.477 56 R N 1.013 121.407 120.500 -0.178 0.000 2.500 56 R HA 0.103 4.250 4.340 -0.322 0.000 0.277 56 R C 0.925 177.091 176.300 -0.224 0.000 1.026 56 R CA -0.526 55.445 56.100 -0.214 0.000 1.058 56 R CB 0.411 30.668 30.300 -0.072 0.000 1.078 56 R HN 0.255 8.458 8.270 -0.112 0.000 0.509 57 Y N 0.553 120.850 120.300 -0.007 0.000 2.200 57 Y HA -0.168 4.372 4.550 -0.018 0.000 0.290 57 Y C 0.928 176.802 175.900 -0.044 0.000 1.137 57 Y CA 1.811 59.894 58.100 -0.029 0.000 1.163 57 Y CB 0.393 38.823 38.460 -0.049 0.000 0.988 57 Y HN 0.217 8.295 8.280 -0.336 0.000 0.518 58 E N -3.308 116.962 120.200 0.116 0.000 3.407 58 E HA 0.015 4.381 4.350 0.025 0.000 0.276 58 E C -1.446 175.175 176.600 0.035 0.000 1.206 58 E CA 0.162 56.589 56.400 0.046 0.000 1.953 58 E CB 0.852 30.566 29.700 0.023 0.000 2.046 58 E HN -0.336 8.115 8.360 0.153 0.000 0.950 59 L N -2.033 119.219 121.223 0.050 0.000 3.079 59 L HA 0.299 4.663 4.340 0.040 0.000 0.278 59 L C -2.086 174.822 176.870 0.063 0.000 1.026 59 L CA -0.118 54.748 54.840 0.044 0.000 0.963 59 L CB 2.366 44.441 42.059 0.027 0.000 1.526 59 L HN -0.604 7.662 8.230 0.061 0.000 0.397 60 T N 0.933 115.526 114.554 0.064 0.000 2.799 60 T HA 0.331 4.742 4.350 0.101 0.000 0.286 60 T C -0.808 173.934 174.700 0.070 0.000 0.973 60 T CA -1.062 61.087 62.100 0.082 0.000 1.035 60 T CB 0.759 69.679 68.868 0.086 0.000 0.932 60 T HN 0.102 8.373 8.240 0.052 0.000 0.469 61 A N 6.412 129.281 122.820 0.082 0.000 1.784 61 A HA 0.183 4.546 4.320 0.071 0.000 0.185 61 A C -2.079 175.570 177.584 0.107 0.000 1.964 61 A CA 0.384 52.465 52.037 0.075 0.000 1.540 61 A CB 1.034 20.064 19.000 0.048 0.000 1.588 61 A HN 0.243 8.454 8.150 0.103 0.000 0.320 62 D N -3.197 117.279 120.400 0.127 0.000 3.079 62 D HA -0.412 4.366 4.640 0.229 0.000 0.214 62 D C -1.599 174.824 176.300 0.205 0.000 1.145 62 D CA 1.457 55.587 54.000 0.217 0.000 0.958 62 D CB -0.555 40.405 40.800 0.267 0.000 1.117 62 D HN 0.083 8.506 8.370 0.089 0.000 0.416 63 D N -3.569 116.896 120.400 0.108 0.000 2.371 63 D HA -0.157 4.625 4.640 0.237 0.000 0.242 63 D C 0.549 176.815 176.300 -0.057 0.000 1.218 63 D CA -0.617 53.456 54.000 0.120 0.000 0.945 63 D CB 1.150 42.004 40.800 0.091 0.000 1.137 63 D HN -0.523 7.807 8.370 0.071 0.083 0.464 64 Y N 3.402 123.600 120.300 -0.170 0.000 2.114 64 Y HA -0.442 3.366 4.550 -1.237 0.000 0.282 64 Y C 1.594 177.276 175.900 -0.363 0.000 1.165 64 Y CA 4.095 61.896 58.100 -0.499 0.000 1.148 64 Y CB 0.363 38.714 38.460 -0.182 0.000 0.972 64 Y HN 0.321 8.752 8.280 0.251 0.000 0.504 65 R N -1.468 118.988 120.500 -0.074 0.000 2.081 65 R HA -0.450 3.814 4.340 -0.126 0.000 0.235 65 R C 1.823 177.991 176.300 -0.221 0.000 1.131 65 R CA 3.596 59.630 56.100 -0.111 0.000 0.960 65 R CB -0.284 30.022 30.300 0.010 0.000 0.856 65 R HN -0.091 8.535 8.270 0.082 -0.307 0.436 66 A N -1.574 121.130 122.820 -0.194 0.000 1.933 66 A HA -0.220 4.003 4.320 -0.161 0.000 0.218 66 A C 1.761 179.132 177.584 -0.355 0.000 1.175 66 A CA 2.806 54.721 52.037 -0.205 0.000 0.628 66 A CB -0.735 18.194 19.000 -0.118 0.000 0.814 66 A HN 0.039 8.110 8.150 -0.132 0.000 0.444 67 A N -1.964 120.551 122.820 -0.508 0.000 1.969 67 A HA -0.314 3.605 4.320 -0.670 0.000 0.218 67 A C 1.733 178.961 177.584 -0.594 0.000 1.169 67 A CA 2.849 54.493 52.037 -0.655 0.000 0.635 67 A CB -0.555 17.909 19.000 -0.892 0.000 0.810 67 A HN 0.392 8.160 8.150 -0.501 0.081 0.445 68 D N -0.677 119.343 120.400 -0.633 0.000 2.097 68 D HA -0.360 3.975 4.640 -0.510 0.000 0.195 68 D C 1.608 177.712 176.300 -0.328 0.000 0.989 68 D CA 3.483 57.186 54.000 -0.494 0.000 0.827 68 D CB 0.070 40.603 40.800 -0.445 0.000 0.966 68 D HN 0.127 7.881 8.370 -0.700 0.196 0.456 69 A N -1.117 121.529 122.820 -0.290 0.000 1.877 69 A HA -0.353 3.840 4.320 -0.212 0.000 0.216 69 A C 1.649 179.063 177.584 -0.283 0.000 1.186 69 A CA 3.222 55.116 52.037 -0.238 0.000 0.620 69 A CB -0.485 18.407 19.000 -0.181 0.000 0.822 69 A HN -0.049 7.922 8.150 -0.299 0.000 0.443 70 A N -2.387 120.229 122.820 -0.340 0.000 1.972 70 A HA -0.291 3.759 4.320 -0.451 0.000 0.219 70 A C 1.902 179.283 177.584 -0.338 0.000 1.169 70 A CA 2.688 54.483 52.037 -0.404 0.000 0.635 70 A CB -0.727 17.984 19.000 -0.482 0.000 0.810 70 A HN 0.042 7.980 8.150 -0.353 0.000 0.446 71 A N -1.545 121.093 122.820 -0.304 0.000 1.877 71 A HA -0.337 3.869 4.320 -0.189 0.000 0.216 71 A C 2.485 179.953 177.584 -0.193 0.000 1.186 71 A CA 3.014 54.917 52.037 -0.224 0.000 0.620 71 A CB -0.898 17.968 19.000 -0.223 0.000 0.822 71 A HN 0.254 7.994 8.150 -0.345 0.204 0.443 72 Q N -2.225 117.442 119.800 -0.221 0.000 2.124 72 Q HA -0.299 3.920 4.340 -0.202 0.000 0.202 72 Q C 2.795 178.639 176.000 -0.260 0.000 0.977 72 Q CA 2.374 58.041 55.803 -0.226 0.000 0.850 72 Q CB -0.575 28.023 28.738 -0.233 0.000 0.901 72 Q HN -0.240 7.887 8.270 -0.239 0.000 0.429 73 E N -1.631 118.383 120.200 -0.310 0.000 2.160 73 E HA -0.273 3.723 4.350 -0.589 0.000 0.195 73 E C 2.308 178.808 176.600 -0.167 0.000 0.991 73 E CA 2.523 58.710 56.400 -0.354 0.000 0.810 73 E CB -0.459 29.005 29.700 -0.393 0.000 0.742 73 E HN -0.092 8.013 8.360 -0.308 0.070 0.466 74 Q N -4.835 114.865 119.800 -0.167 0.000 2.360 74 Q HA -0.024 4.261 4.340 -0.093 0.000 0.202 74 Q C 0.541 176.508 176.000 -0.054 0.000 0.915 74 Q CA -0.146 55.599 55.803 -0.096 0.000 0.943 74 Q CB 0.892 29.581 28.738 -0.081 0.000 1.064 74 Q HN -0.489 7.536 8.270 -0.204 0.122 0.511 75 G N -1.630 107.110 108.800 -0.100 0.000 2.160 75 G HA2 -0.380 3.508 3.960 -0.120 0.000 0.244 75 G HA3 -0.380 3.649 3.960 -0.238 -0.211 0.244 75 G C -1.187 173.711 174.900 -0.003 0.000 1.022 75 G CA 0.582 45.612 45.100 -0.117 0.000 0.741 75 G HN -0.293 7.697 8.290 -0.136 0.218 0.508 76 L N -2.715 118.508 121.223 0.001 0.000 2.171 76 L HA 0.505 4.923 4.340 0.130 0.000 0.253 76 L C -2.239 174.649 176.870 0.030 0.000 1.054 76 L CA -1.692 53.183 54.840 0.058 0.000 0.927 76 L CB 3.427 45.510 42.059 0.041 0.000 1.513 76 L HN 0.057 8.115 8.230 -0.059 0.137 0.471 77 D N -4.909 115.529 120.400 0.064 0.000 2.664 77 D HA 0.210 4.800 4.640 -0.083 0.000 0.292 77 D C -1.880 174.350 176.300 -0.117 0.000 1.214 77 D CA -1.524 52.468 54.000 -0.013 0.000 0.932 77 D CB 2.828 43.686 40.800 0.097 0.000 1.420 77 D HN -0.412 8.005 8.370 0.078 0.000 0.471 78 V N 0.023 119.822 119.914 -0.192 0.000 2.387 78 V HA 0.023 4.213 4.120 -0.166 -0.170 0.260 78 V C 0.774 176.561 176.094 -0.511 0.000 1.054 78 V CA 0.706 62.869 62.300 -0.229 0.000 0.967 78 V CB -1.557 30.186 31.823 -0.134 0.000 1.036 78 V HN 0.529 8.611 8.190 -0.179 0.000 0.481 79 V N 3.086 122.744 119.914 -0.427 0.000 3.590 79 V HA 0.362 4.025 4.120 -0.762 0.000 0.265 79 V C -0.759 174.984 176.094 -0.584 0.000 1.239 79 V CA -0.677 61.290 62.300 -0.554 0.000 1.117 79 V CB 0.862 32.525 31.823 -0.266 0.000 0.818 79 V HN 0.681 8.729 8.190 -0.236 0.000 0.451 80 G N -2.878 105.715 108.800 -0.344 0.000 2.495 80 G HA2 0.420 4.361 3.960 -0.032 0.000 0.294 80 G HA3 0.420 4.438 3.960 -0.052 -0.089 0.294 80 G C -2.950 172.022 174.900 0.120 0.000 1.397 80 G CA 0.687 45.742 45.100 -0.075 0.000 0.790 80 G HN -0.752 7.350 8.290 -0.236 0.047 0.486 81 V N -2.035 117.891 119.914 0.019 0.000 3.078 81 V HA 0.777 5.019 4.120 0.037 -0.100 0.311 81 V C -1.922 174.179 176.094 0.011 0.000 1.138 81 V CA -2.470 59.834 62.300 0.005 0.000 1.007 81 V CB 4.478 36.313 31.823 0.019 0.000 1.045 81 V HN 0.196 8.299 8.190 -0.145 0.000 0.432 82 Y N -2.309 117.916 120.300 -0.125 0.000 2.534 82 Y HA 0.722 5.225 4.550 -0.252 -0.105 0.345 82 Y C -2.574 173.240 175.900 -0.142 0.000 1.031 82 Y CA -2.023 55.976 58.100 -0.169 0.000 1.022 82 Y CB 2.820 41.224 38.460 -0.093 0.000 1.292 82 Y HN 1.094 9.100 8.280 -0.456 0.000 0.459 83 H N -1.935 117.200 119.070 0.109 0.000 2.974 83 H HA 0.453 5.000 4.556 -0.015 0.000 0.366 83 H C -1.804 173.517 175.328 -0.011 0.000 1.155 83 H CA -1.614 54.438 56.048 0.006 0.000 1.186 83 H CB 3.425 33.157 29.762 -0.049 0.000 1.799 83 H HN -0.182 7.918 8.280 -0.299 0.000 0.541 84 S N 2.663 118.489 115.700 0.209 0.000 2.509 84 S HA 0.642 5.250 4.470 0.018 -0.128 0.297 84 S C -0.292 174.440 174.600 0.220 0.000 1.118 84 S CA -0.426 57.851 58.200 0.127 0.000 1.074 84 S CB 1.653 64.906 63.200 0.088 0.000 1.038 84 S HN 0.464 8.926 8.310 0.253 0.000 0.498 85 H N 0.413 119.609 119.070 0.209 0.000 2.894 85 H HA 0.617 5.314 4.556 0.235 0.000 0.367 85 H C -2.114 173.300 175.328 0.144 0.000 1.144 85 H CA -2.546 53.611 56.048 0.182 0.000 1.180 85 H CB 0.860 30.692 29.762 0.117 0.000 1.758 85 H HN 0.074 8.431 8.280 0.130 0.000 0.541 86 P HA 0.229 4.743 4.420 0.157 0.000 0.220 86 P C -1.682 175.636 177.300 0.030 0.000 1.806 86 P CA -0.118 63.073 63.100 0.152 0.000 0.976 86 P CB -1.343 30.443 31.700 0.143 0.000 1.952 87 D N 0.138 120.526 120.400 -0.020 0.000 2.726 87 D HA -0.017 4.516 4.640 -0.178 0.000 0.203 87 D C -2.400 173.818 176.300 -0.136 0.000 1.297 87 D CA 0.427 54.315 54.000 -0.188 0.000 0.863 87 D CB 1.173 41.804 40.800 -0.283 0.000 1.669 87 D HN -0.554 7.812 8.370 0.109 0.070 0.561 88 H N 0.803 119.836 119.070 -0.060 0.000 4.431 88 H HA -0.274 4.281 4.556 -0.002 0.000 0.264 88 H C -1.683 173.686 175.328 0.068 0.000 0.586 88 H CA 0.150 56.194 56.048 -0.006 0.000 0.723 88 H CB -0.185 29.559 29.762 -0.030 0.000 1.080 88 H HN 0.026 8.109 8.280 -0.328 0.000 0.306 89 P HA -0.186 4.308 4.420 0.122 0.000 0.213 89 P C -1.162 176.246 177.300 0.181 0.000 1.170 89 P CA 1.252 64.444 63.100 0.153 0.000 0.898 89 P CB 0.947 32.723 31.700 0.125 0.000 0.787 90 A N -4.587 118.357 122.820 0.206 0.000 2.770 90 A HA 0.139 4.586 4.320 0.210 0.000 0.295 90 A C -2.431 175.313 177.584 0.267 0.000 1.256 90 A CA -0.009 52.170 52.037 0.237 0.000 0.870 90 A CB -0.054 19.086 19.000 0.234 0.000 1.451 90 A HN -0.507 7.765 8.150 0.202 0.000 0.505 91 R N -0.618 119.905 120.500 0.039 0.000 2.664 91 R HA 0.452 4.256 4.340 -0.893 0.000 0.260 91 R C -3.274 172.777 176.300 -0.415 0.000 1.062 91 R CA -2.395 53.433 56.100 -0.454 0.000 0.902 91 R CB 0.238 30.260 30.300 -0.464 0.000 1.258 91 R HN -0.208 8.144 8.270 0.136 0.000 0.465 92 P HA 0.066 4.489 4.420 -0.175 -0.109 0.269 92 P C -0.880 176.289 177.300 -0.219 0.000 1.209 92 P CA -0.276 62.563 63.100 -0.435 0.000 0.776 92 P CB 0.632 31.809 31.700 -0.873 0.000 0.876 93 S N 2.372 118.063 115.700 -0.015 0.000 2.690 93 S HA 0.036 4.431 4.470 -0.125 0.000 0.285 93 S C 0.640 175.215 174.600 -0.042 0.000 1.135 93 S CA -1.961 56.212 58.200 -0.045 0.000 1.020 93 S CB 1.243 64.440 63.200 -0.005 0.000 1.159 93 S HN 0.196 9.052 8.310 0.108 -0.481 0.534 94 A N 0.512 123.312 122.820 -0.034 0.000 1.872 94 A HA -0.183 4.123 4.320 -0.023 0.000 0.214 94 A C 1.845 179.422 177.584 -0.012 0.000 1.187 94 A CA 3.254 55.277 52.037 -0.023 0.000 0.614 94 A CB -0.256 18.730 19.000 -0.024 0.000 0.826 94 A HN 0.665 8.795 8.150 -0.033 0.000 0.442 95 T N -1.175 113.369 114.554 -0.016 0.000 2.737 95 T HA -0.401 3.938 4.350 -0.019 0.000 0.265 95 T C 1.029 175.718 174.700 -0.018 0.000 1.038 95 T CA 3.989 66.077 62.100 -0.019 0.000 1.144 95 T CB -0.137 68.715 68.868 -0.026 0.000 0.866 95 T HN 0.272 8.502 8.240 -0.017 0.000 0.434 96 D N 0.100 120.485 120.400 -0.024 0.000 2.178 96 D HA -0.212 4.395 4.640 -0.055 0.000 0.202 96 D C 0.687 177.018 176.300 0.052 0.000 0.974 96 D CA 1.870 55.848 54.000 -0.036 0.000 0.841 96 D CB -1.362 39.339 40.800 -0.166 0.000 0.953 96 D HN -0.117 8.243 8.370 -0.017 0.000 0.478 97 L N -0.460 120.803 121.223 0.067 0.000 2.046 97 L HA -0.206 4.396 4.340 0.436 0.000 0.208 97 L C 2.553 179.465 176.870 0.070 0.000 1.077 97 L CA 2.749 57.706 54.840 0.195 0.000 0.747 97 L CB 0.291 42.459 42.059 0.181 0.000 0.896 97 L HN -0.632 7.607 8.230 0.031 0.010 0.432 98 E N -1.485 118.726 120.200 0.018 0.000 2.150 98 E HA -0.336 3.995 4.350 -0.031 0.000 0.193 98 E C 1.774 178.357 176.600 -0.027 0.000 0.985 98 E CA 2.902 59.292 56.400 -0.018 0.000 0.814 98 E CB 0.020 29.707 29.700 -0.021 0.000 0.752 98 E HN -0.205 8.079 8.360 0.017 0.086 0.466 99 E N -3.629 116.565 120.200 -0.009 0.000 2.502 99 E HA -0.075 4.255 4.350 -0.033 0.000 0.194 99 E C -0.700 175.908 176.600 0.014 0.000 1.062 99 E CA -0.838 55.557 56.400 -0.009 0.000 0.867 99 E CB -0.577 29.124 29.700 0.002 0.000 0.888 99 E HN -0.120 8.124 8.360 0.003 0.117 0.510 100 A N 1.033 123.860 122.820 0.012 0.000 2.666 100 A HA 0.012 4.457 4.320 0.208 0.000 0.301 100 A C -0.032 177.522 177.584 -0.050 0.000 1.470 100 A CA 0.337 52.391 52.037 0.029 0.000 1.159 100 A CB -1.045 17.853 19.000 -0.170 0.000 1.116 100 A HN -0.702 7.248 8.150 -0.001 0.200 0.548 101 T N 4.855 119.312 114.554 -0.161 0.000 3.067 101 T HA -0.024 4.142 4.350 -0.306 0.000 0.261 101 T C 0.080 174.442 174.700 -0.563 0.000 1.110 101 T CA 2.188 64.015 62.100 -0.455 0.000 1.113 101 T CB 0.390 68.804 68.868 -0.757 0.000 0.917 101 T HN -0.090 8.092 8.240 -0.096 0.000 0.499 102 F N 1.566 121.486 119.950 -0.051 0.000 2.310 102 F HA 0.471 4.886 4.527 -0.187 0.000 0.365 102 F C -1.835 174.041 175.800 0.128 0.000 1.080 102 F CA -3.778 54.112 58.000 -0.182 0.000 1.187 102 F CB -0.119 38.314 39.000 -0.945 0.000 1.465 102 F HN -0.587 7.722 8.300 0.095 0.048 0.496 103 P HA -0.005 4.530 4.420 0.192 0.000 0.242 103 P C -0.418 177.054 177.300 0.286 0.000 1.197 103 P CA 0.635 63.857 63.100 0.203 0.000 0.765 103 P CB 0.194 31.937 31.700 0.070 0.000 0.936 104 G N -3.493 105.548 108.800 0.401 0.000 3.277 104 G HA2 0.077 4.202 3.960 0.276 0.000 0.243 104 G HA3 0.077 4.270 3.960 0.389 0.000 0.243 104 G C -0.563 174.656 174.900 0.532 0.000 1.107 104 G CA -0.558 44.785 45.100 0.405 0.000 0.771 104 G HN 0.061 8.519 8.290 0.435 0.093 0.544 105 F N -0.065 120.003 119.950 0.196 0.000 2.432 105 F HA 0.237 4.912 4.527 0.021 -0.135 0.329 105 F C -0.806 175.047 175.800 0.088 0.000 1.076 105 F CA -2.925 55.104 58.000 0.048 0.000 1.018 105 F CB 2.256 41.179 39.000 -0.129 0.000 1.201 105 F HN -0.708 7.863 8.300 0.723 0.163 0.489 106 T N 3.781 118.425 114.554 0.149 0.000 2.743 106 T HA 0.189 4.762 4.350 0.371 0.000 0.293 106 T C -0.836 173.951 174.700 0.146 0.000 0.945 106 T CA 0.508 62.734 62.100 0.209 0.000 1.030 106 T CB 0.493 69.433 68.868 0.120 0.000 0.912 106 T HN 0.071 8.324 8.240 0.022 0.000 0.483 107 Y N 7.787 128.289 120.300 0.337 0.000 2.353 107 Y HA 0.606 5.559 4.550 0.198 -0.284 0.340 107 Y C -0.280 175.721 175.900 0.169 0.000 0.972 107 Y CA -1.466 56.772 58.100 0.231 0.000 1.157 107 Y CB 0.899 39.493 38.460 0.223 0.000 1.157 107 Y HN 0.690 9.422 8.280 0.754 0.000 0.495 108 V N 5.126 125.164 119.914 0.206 0.000 2.407 108 V HA 0.398 4.810 4.120 0.214 -0.163 0.278 108 V C -1.163 174.978 176.094 0.078 0.000 1.037 108 V CA -0.597 61.797 62.300 0.156 0.000 0.900 108 V CB 0.674 32.532 31.823 0.059 0.000 0.983 108 V HN 0.553 8.848 8.190 0.174 0.000 0.459 109 I N 7.884 128.540 120.570 0.144 0.000 2.339 109 I HA 0.375 4.632 4.170 -0.104 -0.149 0.290 109 I C -1.315 174.843 176.117 0.069 0.000 0.994 109 I CA -3.036 58.281 61.300 0.029 0.000 1.191 109 I CB 0.482 38.481 38.000 -0.002 0.000 1.343 109 I HN 0.857 9.258 8.210 0.318 0.000 0.458 110 V N 7.542 127.465 119.914 0.015 0.000 2.656 110 V HA 0.540 4.825 4.120 0.029 -0.147 0.307 110 V C -2.305 173.804 176.094 0.025 0.000 1.051 110 V CA -2.437 59.870 62.300 0.012 0.000 0.893 110 V CB 4.138 35.936 31.823 -0.042 0.000 0.999 110 V HN -0.225 7.955 8.190 -0.016 0.000 0.426 111 S N 8.027 123.749 115.700 0.036 0.000 2.405 111 S HA 0.152 4.681 4.470 0.099 0.000 0.291 111 S C -1.691 172.904 174.600 -0.008 0.000 1.137 111 S CA -0.171 58.059 58.200 0.051 0.000 1.061 111 S CB -0.275 62.961 63.200 0.060 0.000 1.001 111 S HN 0.825 9.046 8.310 0.031 0.107 0.507 112 V N 8.041 127.936 119.914 -0.032 0.000 2.409 112 V HA 0.459 4.758 4.120 -0.128 -0.256 0.290 112 V C -1.115 174.936 176.094 -0.071 0.000 1.017 112 V CA -0.959 61.248 62.300 -0.155 0.000 0.841 112 V CB 2.058 33.620 31.823 -0.435 0.000 1.003 112 V HN -0.074 8.132 8.190 0.026 0.000 0.426 113 R N 8.386 128.874 120.500 -0.019 0.000 2.346 113 R HA 0.153 4.567 4.340 0.122 0.000 0.309 113 R C -0.504 175.856 176.300 0.100 0.000 1.119 113 R CA -1.034 55.106 56.100 0.067 0.000 1.112 113 R CB 0.238 30.567 30.300 0.048 0.000 1.132 113 R HN 0.757 8.898 8.270 -0.041 0.104 0.538 114 D N 6.529 127.076 120.400 0.244 0.000 2.945 114 D HA -0.282 4.628 4.640 0.450 0.000 0.225 114 D C -0.502 175.945 176.300 0.244 0.000 1.158 114 D CA 1.060 55.238 54.000 0.296 0.000 0.805 114 D CB -0.528 40.362 40.800 0.149 0.000 1.098 114 D HN 0.308 8.902 8.370 0.374 0.000 0.426 115 G N -5.996 102.880 108.800 0.126 0.000 2.284 115 G HA2 -0.331 3.616 3.960 -0.022 0.000 0.201 115 G HA3 -0.331 3.685 3.960 0.093 0.000 0.201 115 G C -1.466 173.401 174.900 -0.055 0.000 0.998 115 G CA -0.326 44.789 45.100 0.025 0.000 0.651 115 G HN -0.283 7.963 8.290 -0.018 0.033 0.489 116 A N 2.785 125.580 122.820 -0.042 0.000 2.279 116 A HA 0.493 4.791 4.320 -0.036 0.000 0.306 116 A C -2.931 174.612 177.584 -0.068 0.000 1.300 116 A CA -2.765 49.248 52.037 -0.040 0.000 0.925 116 A CB 0.342 19.336 19.000 -0.010 0.000 1.152 116 A HN -0.540 7.425 8.150 -0.012 0.178 0.544 117 P HA 0.516 5.061 4.420 -0.093 -0.180 0.287 117 P C -0.847 176.426 177.300 -0.045 0.000 1.307 117 P CA -0.738 62.316 63.100 -0.076 0.000 0.777 117 P CB 0.032 31.683 31.700 -0.082 0.000 0.883 118 E N 7.738 127.920 120.200 -0.031 0.000 2.067 118 E HA -0.111 4.230 4.350 -0.015 0.000 0.194 118 E C -1.103 175.490 176.600 -0.013 0.000 0.950 118 E CA -0.150 56.242 56.400 -0.013 0.000 0.872 118 E CB 1.361 31.064 29.700 0.004 0.000 0.877 118 E HN 0.959 9.180 8.360 -0.032 0.119 0.470 119 A N -2.097 120.722 122.820 -0.002 0.000 2.515 119 A HA 0.351 4.662 4.320 -0.015 0.000 0.296 119 A C -2.312 175.272 177.584 -0.000 0.000 1.094 119 A CA -0.688 51.348 52.037 -0.001 0.000 0.718 119 A CB 2.488 21.497 19.000 0.015 0.000 1.307 119 A HN -0.311 7.843 8.150 0.007 0.000 0.408 120 L N -0.139 121.075 121.223 -0.015 0.000 2.346 120 L HA 0.627 5.079 4.340 -0.004 -0.114 0.274 120 L C 0.163 177.026 176.870 -0.012 0.000 1.007 120 L CA -0.655 54.172 54.840 -0.022 0.000 0.818 120 L CB 3.434 45.452 42.059 -0.069 0.000 1.284 120 L HN 0.297 8.513 8.230 -0.023 0.000 0.424 121 T N -1.743 112.826 114.554 0.026 0.000 2.912 121 T HA 0.304 4.576 4.350 -0.131 0.000 0.299 121 T C -1.824 172.833 174.700 -0.073 0.000 1.052 121 T CA -1.987 60.085 62.100 -0.047 0.000 0.996 121 T CB 3.072 71.984 68.868 0.074 0.000 1.070 121 T HN 0.777 8.956 8.240 0.065 0.100 0.465 122 A N 3.193 125.850 122.820 -0.271 0.000 2.304 122 A HA 0.457 4.927 4.320 0.065 -0.111 0.323 122 A C -2.413 174.982 177.584 -0.316 0.000 1.195 122 A CA -1.310 50.645 52.037 -0.137 0.000 0.826 122 A CB 2.378 21.335 19.000 -0.072 0.000 1.184 122 A HN 0.646 8.585 8.150 -0.351 0.000 0.496 123 W N 1.303 122.684 121.300 0.136 0.000 2.819 123 W HA 0.450 5.347 4.660 0.204 -0.114 0.337 123 W C -2.005 174.760 176.519 0.410 0.000 1.077 123 W CA -1.384 56.103 57.345 0.237 0.000 1.226 123 W CB 4.155 33.700 29.460 0.140 0.000 1.419 123 W HN 0.674 8.995 8.180 0.409 0.105 0.502 124 A N 0.711 123.903 122.820 0.620 0.000 2.288 124 A HA 0.477 5.108 4.320 0.517 0.000 0.320 124 A C -2.347 175.490 177.584 0.422 0.000 1.217 124 A CA -2.005 50.324 52.037 0.487 0.000 0.840 124 A CB 2.641 21.814 19.000 0.288 0.000 1.179 124 A HN 1.112 9.606 8.150 0.574 0.000 0.504 125 L N 4.010 125.367 121.223 0.224 0.000 2.331 125 L HA 0.154 4.035 4.340 -0.766 0.000 0.278 125 L C -0.629 176.194 176.870 -0.077 0.000 1.106 125 L CA -0.321 54.328 54.840 -0.318 0.000 0.824 125 L CB 1.868 43.641 42.059 -0.476 0.000 1.142 125 L HN 0.290 8.762 8.230 0.405 0.000 0.443 126 A N 6.967 129.734 122.820 -0.088 0.000 2.498 126 A HA 0.142 4.475 4.320 0.023 0.000 0.239 126 A C -0.765 176.802 177.584 -0.030 0.000 1.068 126 A CA -1.072 50.964 52.037 -0.002 0.000 0.766 126 A CB -0.687 18.345 19.000 0.053 0.000 1.003 126 A HN 0.139 8.176 8.150 -0.188 0.000 0.497 127 P HA -0.164 4.268 4.420 0.020 0.000 0.219 127 P C -0.481 176.813 177.300 -0.011 0.000 1.146 127 P CA 1.635 64.738 63.100 0.004 0.000 0.808 127 P CB 0.169 31.875 31.700 0.010 0.000 0.779 128 D N -6.017 114.373 120.400 -0.018 0.000 2.348 128 D HA -0.160 4.468 4.640 -0.020 0.000 0.211 128 D C -0.273 176.001 176.300 -0.043 0.000 0.998 128 D CA -0.571 53.416 54.000 -0.023 0.000 0.873 128 D CB -0.593 40.200 40.800 -0.012 0.000 0.925 128 D HN -0.305 8.027 8.370 -0.014 0.029 0.524 129 R N -1.114 119.345 120.500 -0.068 0.000 2.994 129 R HA -0.354 3.930 4.340 -0.184 -0.055 0.267 129 R C -1.406 174.835 176.300 -0.098 0.000 0.914 129 R CA 0.809 56.837 56.100 -0.120 0.000 0.668 129 R CB -1.796 28.435 30.300 -0.116 0.000 1.524 129 R HN -0.179 7.842 8.270 -0.061 0.213 0.478 130 S N 1.050 116.699 115.700 -0.084 0.000 2.613 130 S HA 0.096 4.532 4.470 -0.056 0.000 0.235 130 S C -1.017 173.543 174.600 -0.068 0.000 1.073 130 S CA 1.380 59.547 58.200 -0.056 0.000 0.899 130 S CB 2.299 65.488 63.200 -0.018 0.000 0.818 130 S HN 0.348 8.612 8.310 -0.078 0.000 0.484 131 E N -3.650 116.493 120.200 -0.095 0.000 2.415 131 E HA 0.175 4.500 4.350 -0.042 0.000 0.271 131 E C -2.949 173.558 176.600 -0.156 0.000 1.094 131 E CA -1.223 55.126 56.400 -0.084 0.000 0.881 131 E CB 1.568 31.226 29.700 -0.070 0.000 1.581 131 E HN -0.529 7.773 8.360 -0.096 0.000 0.460 132 F N -1.720 118.179 119.950 -0.084 0.000 2.470 132 F HA 0.511 5.247 4.527 0.154 -0.117 0.329 132 F C 0.385 176.219 175.800 0.056 0.000 1.072 132 F CA -0.638 57.393 58.000 0.051 0.000 0.989 132 F CB 2.625 41.618 39.000 -0.011 0.000 1.193 132 F HN 0.161 8.557 8.300 0.160 0.000 0.481 133 H N -0.254 119.109 119.070 0.487 0.000 2.622 133 H HA 0.310 5.106 4.556 0.399 0.000 0.363 133 H C -1.545 174.029 175.328 0.410 0.000 1.151 133 H CA -1.242 55.041 56.048 0.392 0.000 1.184 133 H CB 4.066 33.949 29.762 0.200 0.000 1.643 133 H HN 0.823 9.387 8.280 0.652 0.108 0.531 134 R N 2.606 123.280 120.500 0.291 0.000 2.340 134 R HA 0.088 4.094 4.340 -0.557 0.000 0.300 134 R C -0.841 175.392 176.300 -0.111 0.000 1.069 134 R CA -0.387 55.584 56.100 -0.214 0.000 0.984 134 R CB 0.451 30.512 30.300 -0.398 0.000 1.003 134 R HN 0.330 8.784 8.270 0.307 0.000 0.459 135 E N 5.760 125.840 120.200 -0.199 0.000 2.227 135 E HA 0.134 4.451 4.350 -0.056 0.000 0.268 135 E C -1.862 174.641 176.600 -0.161 0.000 0.907 135 E CA -1.296 55.042 56.400 -0.104 0.000 0.786 135 E CB 3.094 32.779 29.700 -0.025 0.000 1.191 135 E HN -0.099 8.040 8.360 -0.369 0.000 0.411 136 D N 1.814 122.153 120.400 -0.102 0.000 2.283 136 D HA 0.035 4.595 4.640 -0.134 0.000 0.248 136 D C -0.445 175.804 176.300 -0.085 0.000 1.072 136 D CA -0.538 53.402 54.000 -0.100 0.000 0.929 136 D CB 1.531 42.291 40.800 -0.067 0.000 1.182 136 D HN 0.159 8.489 8.370 -0.067 0.000 0.433 137 I N 2.033 122.553 120.570 -0.084 0.000 2.363 137 I HA -0.010 4.119 4.170 -0.068 0.000 0.292 137 I C -0.546 175.541 176.117 -0.050 0.000 1.075 137 I CA -1.135 60.124 61.300 -0.068 0.000 1.333 137 I CB -1.286 36.671 38.000 -0.070 0.000 1.415 137 I HN 0.089 8.245 8.210 -0.089 0.000 0.502 138 V N 3.690 123.579 119.914 -0.041 0.000 2.495 138 V HA 0.440 4.541 4.120 -0.032 0.000 0.298 138 V C -1.135 174.941 176.094 -0.030 0.000 1.031 138 V CA -2.451 59.830 62.300 -0.032 0.000 0.871 138 V CB 2.338 34.145 31.823 -0.026 0.000 0.988 138 V HN -0.054 8.111 8.190 -0.041 0.000 0.432 139 R N 6.461 126.945 120.500 -0.027 0.000 2.490 139 R HA 0.644 5.200 4.340 -0.028 -0.234 0.278 139 R C -1.512 174.775 176.300 -0.023 0.000 1.069 139 R CA -2.181 53.903 56.100 -0.026 0.000 1.080 139 R CB -0.137 30.149 30.300 -0.025 0.000 1.030 139 R HN 0.290 8.544 8.270 -0.027 0.000 0.491 140 P HA -0.024 4.384 4.420 -0.020 0.000 0.266 140 P C -0.681 176.608 177.300 -0.018 0.000 1.195 140 P CA -0.125 62.962 63.100 -0.022 0.000 0.768 140 P CB 0.371 32.055 31.700 -0.027 0.000 0.838 141 D N 1.792 122.183 120.400 -0.015 0.000 2.506 141 D HA -0.083 4.550 4.640 -0.012 0.000 0.234 141 D C 0.362 176.654 176.300 -0.013 0.000 1.143 141 D CA 0.963 54.956 54.000 -0.012 0.000 0.871 141 D CB -0.317 40.478 40.800 -0.008 0.000 1.190 141 D HN 0.224 8.585 8.370 -0.014 0.000 0.459 142 P HA 0.021 4.433 4.420 -0.014 0.000 0.269 142 P C -1.517 175.776 177.300 -0.011 0.000 1.461 142 P CA 0.763 63.856 63.100 -0.012 0.000 0.809 142 P CB -1.072 30.621 31.700 -0.011 0.000 1.503 143 E N -0.814 119.379 120.200 -0.011 0.000 3.454 143 E HA 0.009 4.354 4.350 -0.009 0.000 0.208 143 E C -1.151 175.442 176.600 -0.011 0.000 1.153 143 E CA -0.307 56.087 56.400 -0.009 0.000 1.553 143 E CB 1.228 30.924 29.700 -0.006 0.000 1.423 143 E HN -0.106 8.089 8.360 -0.011 0.158 0.662 144 A N 1.757 124.571 122.820 -0.010 0.000 1.726 144 A HA -0.145 4.170 4.320 -0.009 0.000 0.224 144 A C -2.587 174.992 177.584 -0.008 0.000 1.317 144 A CA -0.248 51.782 52.037 -0.013 0.000 0.685 144 A CB -1.280 17.706 19.000 -0.023 0.000 1.175 144 A HN -0.017 8.128 8.150 -0.008 0.000 0.230 145 P HA 0.041 4.464 4.420 0.005 0.000 0.288 145 P C -0.927 176.380 177.300 0.012 0.000 1.291 145 P CA -0.832 62.274 63.100 0.009 0.000 0.766 145 P CB 0.637 32.349 31.700 0.020 0.000 1.242 146 L N -2.723 118.513 121.223 0.022 0.000 2.456 146 L HA 0.103 4.451 4.340 0.013 0.000 0.272 146 L C 0.307 177.204 176.870 0.044 0.000 1.189 146 L CA 0.068 54.924 54.840 0.027 0.000 0.846 146 L CB -0.157 41.919 42.059 0.030 0.000 1.111 146 L HN -0.216 8.028 8.230 0.023 0.000 0.475 147 E N 3.370 123.580 120.200 0.016 0.000 2.314 147 E HA -0.016 4.301 4.350 -0.055 0.000 0.262 147 E C -0.302 176.302 176.600 0.007 0.000 1.093 147 E CA -0.293 56.085 56.400 -0.037 0.000 0.908 147 E CB 0.988 30.649 29.700 -0.064 0.000 1.091 147 E HN 0.061 8.428 8.360 0.013 0.000 0.425 148 H N -0.740 118.359 119.070 0.048 0.000 3.241 148 H HA 0.266 4.819 4.556 -0.004 0.000 0.260 148 H C -0.569 174.786 175.328 0.045 0.000 1.084 148 H CA 0.281 56.346 56.048 0.029 0.000 1.203 148 H CB 1.052 30.835 29.762 0.035 0.000 1.524 148 H HN 0.381 8.257 8.280 -0.672 0.000 0.521 149 H N 0.487 119.413 119.070 -0.240 0.000 2.855 149 H HA 0.062 4.610 4.556 -0.013 0.000 0.259 149 H C -1.655 173.623 175.328 -0.083 0.000 0.972 149 H CA 0.520 56.509 56.048 -0.098 0.000 1.213 149 H CB 1.737 31.445 29.762 -0.091 0.000 1.451 149 H HN -0.189 8.452 8.280 -0.324 -0.556 0.484 150 H N 0.557 119.469 119.070 -0.264 0.000 2.964 150 H HA -0.050 4.555 4.556 -0.205 -0.172 0.328 150 H C -0.400 174.736 175.328 -0.321 0.000 1.030 150 H CA 1.391 57.303 56.048 -0.227 0.000 1.445 150 H CB -0.466 29.227 29.762 -0.114 0.000 1.449 150 H HN -0.306 8.186 8.280 -0.019 -0.224 0.581 151 H N 5.761 124.457 119.070 -0.623 0.000 2.737 151 H HA 0.239 4.604 4.556 -0.318 0.000 0.358 151 H C -0.538 174.448 175.328 -0.569 0.000 1.187 151 H CA -0.980 54.791 56.048 -0.460 0.000 1.221 151 H CB 3.229 32.824 29.762 -0.279 0.000 1.799 151 H HN 0.329 8.244 8.280 -0.416 0.116 0.568 152 H N 0.808 119.761 119.070 -0.195 0.000 2.906 152 H HA 0.210 4.668 4.556 -0.164 0.000 0.324 152 H C -1.790 173.540 175.328 0.003 0.000 0.973 152 H CA -0.534 55.436 56.048 -0.130 0.000 1.321 152 H CB 0.733 30.435 29.762 -0.100 0.000 1.535 152 H HN 0.378 8.704 8.280 0.076 0.000 0.518 153 H N 0.000 118.896 119.070 -0.290 0.000 2.539 153 H HA 0.000 4.524 4.556 -0.054 0.000 0.296 153 H CA 0.000 55.952 56.048 -0.160 0.000 1.023 153 H CB 0.000 29.684 29.762 -0.130 0.000 1.292 153 H HN 0.000 8.133 8.280 -0.245 0.000 0.496