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 3mqw_1_D DATA FIRST_RESID -13 DATA SEQUENCE HMGTLEAQTQ GPGSMSKLTV VASPLAPEAV GAYSQAIICN GMVYCSGQIG DATA SEQUENCE LDRKTGDFAG KTIEEQSKQV MTNLKYVLEE AGSSMDKVVK TTCLLADIKD DATA SEQUENCE FGVFNGIYAE AFGNHKPARA CFAAAALPKG ALVEVECIAT L 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 -13 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 -13 H C 0.000 175.324 175.328 -0.007 0.000 0.993 -13 H CA 0.000 56.042 56.048 -0.009 0.000 1.023 -13 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 -12 M N 1.548 121.146 119.600 -0.004 0.000 2.654 -12 M HA 0.771 5.331 4.480 0.133 0.000 0.310 -12 M C 0.765 177.065 176.300 -0.001 0.000 1.211 -12 M CA -0.082 55.216 55.300 -0.003 0.000 0.947 -12 M CB 2.283 34.883 32.600 -0.001 0.000 1.647 -12 M HN 1.189 9.479 8.290 -0.000 0.000 0.481 -11 G N 0.010 108.810 108.800 -0.000 0.000 2.523 -11 G HA2 0.452 4.492 3.960 0.133 0.000 0.291 -11 G HA3 0.452 4.492 3.960 0.133 0.000 0.291 -11 G C -1.080 173.822 174.900 0.002 0.000 1.450 -11 G CA -0.755 44.346 45.100 0.002 0.000 0.790 -11 G HN 0.713 9.003 8.290 -0.000 0.000 0.496 -10 T N -1.223 113.334 114.554 0.004 0.000 2.868 -10 T HA 0.674 5.104 4.350 0.133 0.000 0.292 -10 T C 0.074 174.775 174.700 0.002 0.000 1.028 -10 T CA -0.265 61.838 62.100 0.004 0.000 1.059 -10 T CB 1.060 69.932 68.868 0.007 0.000 0.991 -10 T HN 0.498 8.738 8.240 -0.000 0.000 0.531 -9 L N 1.263 122.487 121.223 0.002 0.000 2.401 -9 L HA 0.443 4.863 4.340 0.133 0.000 0.266 -9 L C 0.417 177.288 176.870 0.001 0.000 0.991 -9 L CA -1.057 53.783 54.840 0.000 0.000 0.818 -9 L CB 1.824 43.882 42.059 -0.001 0.000 1.321 -9 L HN 0.880 9.110 8.230 -0.000 0.000 0.413 -8 E N 2.245 122.445 120.200 0.001 0.000 2.403 -8 E HA -0.329 4.101 4.350 0.133 0.000 0.241 -8 E C 0.649 177.250 176.600 0.002 0.000 1.201 -8 E CA 0.537 56.938 56.400 0.001 0.000 0.721 -8 E CB -0.985 28.715 29.700 -0.000 0.000 1.245 -8 E HN 0.927 9.287 8.360 -0.000 0.000 0.392 -7 A N -0.207 122.615 122.820 0.003 0.000 2.832 -7 A HA -0.307 4.093 4.320 0.133 0.000 0.280 -7 A C 0.299 177.886 177.584 0.005 0.000 1.464 -7 A CA 2.144 54.184 52.037 0.005 0.000 0.804 -7 A CB -1.260 17.743 19.000 0.004 0.000 1.020 -7 A HN 0.542 8.692 8.150 -0.000 0.000 0.563 -6 Q N 0.023 119.825 119.800 0.004 0.000 2.372 -6 Q HA 0.580 5.000 4.340 0.133 0.000 0.273 -6 Q C 0.406 176.408 176.000 0.004 0.000 1.078 -6 Q CA -0.063 55.742 55.803 0.004 0.000 0.806 -6 Q CB 1.568 30.307 28.738 0.002 0.000 1.332 -6 Q HN 1.010 9.280 8.270 -0.000 0.000 0.435 -5 T N 0.914 115.470 114.554 0.004 0.000 2.906 -5 T HA 0.087 4.517 4.350 0.133 0.000 0.320 -5 T C 0.247 174.949 174.700 0.003 0.000 1.088 -5 T CA -0.154 61.949 62.100 0.004 0.000 1.120 -5 T CB 0.655 69.525 68.868 0.005 0.000 1.000 -5 T HN 0.601 8.841 8.240 -0.000 0.000 0.550 -4 Q N 0.983 120.784 119.800 0.002 0.000 2.144 -4 Q HA 0.402 4.822 4.340 0.133 0.000 0.305 -4 Q C 0.542 176.543 176.000 0.001 0.000 0.876 -4 Q CA 0.051 55.855 55.803 0.001 0.000 1.130 -4 Q CB 0.805 29.544 28.738 0.000 0.000 1.267 -4 Q HN 1.324 9.594 8.270 -0.000 0.000 0.433 -3 G N 1.689 110.490 108.800 0.002 0.000 2.587 -3 G HA2 -0.107 3.933 3.960 0.133 0.000 0.686 -3 G HA3 -0.107 3.933 3.960 0.133 0.000 0.686 -3 G C -3.101 171.800 174.900 0.002 0.000 1.236 -3 G CA -1.280 43.821 45.100 0.001 0.000 0.820 -3 G HN -0.024 8.266 8.290 -0.000 0.000 0.645 -2 P HA 0.393 4.813 4.420 -0.000 0.000 0.263 -2 P C 1.133 178.434 177.300 0.002 0.000 1.195 -2 P CA 2.115 65.216 63.100 0.002 0.000 0.762 -2 P CB 0.828 32.529 31.700 0.002 0.000 0.799 -1 G N 2.583 111.385 108.800 0.003 0.000 2.238 -1 G HA2 -0.284 3.756 3.960 0.133 0.000 0.217 -1 G HA3 -0.284 3.756 3.960 0.133 0.000 0.217 -1 G C 1.228 176.130 174.900 0.003 0.000 0.996 -1 G CA 0.380 45.482 45.100 0.003 0.000 0.632 -1 G HN 0.557 8.847 8.290 -0.000 0.000 0.503 0 S N -1.064 114.638 115.700 0.003 0.000 2.489 0 S HA 0.502 5.052 4.470 0.133 0.000 0.228 0 S C 0.839 175.443 174.600 0.006 0.000 0.995 0 S CA 1.565 59.767 58.200 0.004 0.000 0.934 0 S CB 0.197 63.398 63.200 0.003 0.000 0.771 0 S HN 1.050 9.360 8.310 -0.000 0.000 0.522 1 M N 2.247 121.851 119.600 0.007 0.000 2.327 1 M HA 0.594 5.153 4.480 0.133 0.000 0.298 1 M C -1.141 175.165 176.300 0.011 0.000 1.065 1 M CA -0.308 54.998 55.300 0.010 0.000 0.916 1 M CB 2.041 34.647 32.600 0.010 0.000 1.630 1 M HN 0.259 8.549 8.290 -0.000 0.000 0.442 2 S N 2.804 118.512 115.700 0.013 0.000 2.651 2 S HA 0.517 5.067 4.470 0.133 0.000 0.279 2 S C 0.372 174.983 174.600 0.017 0.000 1.148 2 S CA -0.947 57.261 58.200 0.013 0.000 0.837 2 S CB 1.686 64.892 63.200 0.010 0.000 1.138 2 S HN 0.868 9.178 8.310 -0.000 0.000 0.478 3 K N -0.238 120.172 120.400 0.016 0.000 2.103 3 K HA 0.045 4.445 4.320 0.133 0.000 0.207 3 K C -0.044 176.572 176.600 0.025 0.000 1.048 3 K CA 1.155 57.454 56.287 0.020 0.000 0.930 3 K CB -0.295 32.213 32.500 0.014 0.000 0.716 3 K HN 0.633 8.883 8.250 -0.000 0.000 0.444 4 L N 1.199 122.435 121.223 0.021 0.000 2.317 4 L HA 0.288 4.708 4.340 0.133 0.000 0.281 4 L C -0.664 176.224 176.870 0.029 0.000 1.024 4 L CA -0.769 54.087 54.840 0.027 0.000 0.810 4 L CB 2.051 44.118 42.059 0.014 0.000 1.240 4 L HN -0.036 8.194 8.230 -0.000 0.000 0.427 5 T N 1.879 116.458 114.554 0.042 0.000 2.792 5 T HA 0.355 4.785 4.350 0.133 0.000 0.280 5 T C -0.080 174.645 174.700 0.041 0.000 0.990 5 T CA -0.437 61.685 62.100 0.036 0.000 0.960 5 T CB 2.064 70.955 68.868 0.039 0.000 0.939 5 T HN 0.158 8.398 8.240 -0.000 0.000 0.439 6 V N 4.112 124.043 119.914 0.028 0.000 2.508 6 V HA 0.165 4.365 4.120 0.133 0.000 0.281 6 V C 0.344 176.455 176.094 0.028 0.000 1.041 6 V CA -0.390 61.926 62.300 0.027 0.000 1.016 6 V CB 0.975 32.803 31.823 0.008 0.000 0.984 6 V HN 0.671 8.861 8.190 -0.000 0.000 0.478 7 V N 4.779 124.717 119.914 0.040 0.000 2.432 7 V HA 0.678 4.878 4.120 0.133 0.000 0.275 7 V C 0.464 176.574 176.094 0.026 0.000 1.043 7 V CA -0.146 62.178 62.300 0.039 0.000 0.925 7 V CB 1.297 33.155 31.823 0.059 0.000 0.985 7 V HN 0.994 9.184 8.190 -0.000 0.000 0.466 8 A N 3.720 126.548 122.820 0.012 0.000 2.702 8 A HA 0.601 5.001 4.320 0.133 0.000 0.305 8 A C -0.104 177.475 177.584 -0.008 0.000 1.213 8 A CA -0.334 51.700 52.037 -0.004 0.000 0.745 8 A CB 1.113 20.101 19.000 -0.020 0.000 1.161 8 A HN 0.690 8.840 8.150 -0.000 0.000 0.445 9 S N 3.178 118.878 115.700 -0.000 0.000 2.513 9 S HA 0.518 5.068 4.470 0.133 0.000 0.276 9 S C -1.317 173.249 174.600 -0.057 0.000 1.254 9 S CA -1.345 56.843 58.200 -0.021 0.000 1.053 9 S CB 0.762 63.968 63.200 0.010 0.000 0.958 9 S HN 0.494 8.804 8.310 -0.000 0.000 0.491 10 P HA 0.070 4.490 4.420 -0.000 0.000 0.245 10 P C 0.884 178.087 177.300 -0.163 0.000 1.212 10 P CA 0.455 63.495 63.100 -0.100 0.000 0.774 10 P CB 0.079 31.727 31.700 -0.088 0.000 0.999 11 L N -1.505 119.558 121.223 -0.267 0.000 2.354 11 L HA 0.224 4.644 4.340 0.133 0.000 0.212 11 L C 1.459 178.098 176.870 -0.386 0.000 1.091 11 L CA -0.009 54.505 54.840 -0.543 0.000 0.828 11 L CB -0.481 40.882 42.059 -1.160 0.000 0.973 11 L HN -0.131 8.099 8.230 -0.000 0.000 0.461 12 A N 0.207 122.971 122.820 -0.094 0.000 2.271 12 A HA 0.517 4.917 4.320 0.133 0.000 0.288 12 A C -2.329 175.287 177.584 0.054 0.000 1.094 12 A CA -1.372 50.738 52.037 0.122 0.000 0.828 12 A CB -0.207 18.892 19.000 0.166 0.000 1.091 12 A HN -0.106 8.044 8.150 -0.000 0.000 0.493 13 P HA 0.043 4.463 4.420 -0.000 0.000 0.266 13 P C -0.277 177.043 177.300 0.032 0.000 1.195 13 P CA 0.090 63.214 63.100 0.039 0.000 0.768 13 P CB 0.332 32.057 31.700 0.043 0.000 0.838 14 E N 1.973 122.174 120.200 0.001 0.000 2.415 14 E HA 0.195 4.625 4.350 0.133 0.000 0.263 14 E C -0.336 176.240 176.600 -0.041 0.000 0.995 14 E CA -0.429 55.954 56.400 -0.028 0.000 0.915 14 E CB 0.264 29.940 29.700 -0.039 0.000 0.951 14 E HN 0.408 8.768 8.360 -0.000 0.000 0.449 15 A N 5.054 127.787 122.820 -0.145 0.000 2.527 15 A HA 0.283 4.683 4.320 0.133 0.000 0.313 15 A C -0.569 176.745 177.584 -0.451 0.000 1.410 15 A CA -0.564 51.194 52.037 -0.466 0.000 1.060 15 A CB 0.277 18.924 19.000 -0.589 0.000 1.137 15 A HN 0.377 8.527 8.150 -0.000 0.000 0.542 16 V N 3.359 123.099 119.914 -0.289 0.000 2.383 16 V HA 0.693 4.893 4.120 0.133 0.000 0.275 16 V C 1.031 177.057 176.094 -0.113 0.000 1.036 16 V CA 0.987 63.199 62.300 -0.146 0.000 0.889 16 V CB 0.066 31.868 31.823 -0.035 0.000 0.985 16 V HN 1.695 9.885 8.190 -0.000 0.000 0.459 17 G N 5.081 113.814 108.800 -0.112 0.000 2.516 17 G HA2 0.059 4.099 3.960 0.133 0.000 0.220 17 G HA3 0.059 4.099 3.960 0.133 0.000 0.220 17 G C 0.536 175.413 174.900 -0.038 0.000 1.165 17 G CA 0.034 45.118 45.100 -0.027 0.000 1.013 17 G HN 1.490 9.780 8.290 -0.000 0.000 0.590 18 A N 0.439 123.311 122.820 0.087 0.000 2.503 18 A HA 0.666 5.066 4.320 0.133 0.000 0.263 18 A C 0.216 177.907 177.584 0.177 0.000 1.360 18 A CA 1.455 53.552 52.037 0.100 0.000 0.969 18 A CB -1.204 17.860 19.000 0.106 0.000 1.000 18 A HN 2.038 10.188 8.150 -0.000 0.000 0.530 19 Y N -4.459 115.849 120.300 0.013 0.000 2.638 19 Y HA 0.751 5.375 4.550 0.124 0.000 0.335 19 Y C -0.471 175.441 175.900 0.020 0.000 1.155 19 Y CA -1.214 56.897 58.100 0.018 0.000 1.046 19 Y CB 0.553 39.027 38.460 0.023 0.000 1.303 19 Y HN -0.135 8.145 8.280 -0.000 0.000 0.460 20 S N 1.096 116.838 115.700 0.069 0.000 2.578 20 S HA 0.232 4.782 4.470 0.133 0.000 0.301 20 S C 0.416 175.110 174.600 0.157 0.000 1.091 20 S CA -0.872 57.329 58.200 0.002 0.000 1.032 20 S CB 1.827 65.048 63.200 0.035 0.000 1.064 20 S HN 0.860 9.170 8.310 -0.000 0.000 0.508 21 Q N 0.606 120.463 119.800 0.096 0.000 2.112 21 Q HA -0.036 4.384 4.340 0.133 0.000 0.206 21 Q C 0.504 176.599 176.000 0.158 0.000 0.987 21 Q CA 1.378 57.277 55.803 0.161 0.000 0.858 21 Q CB -0.025 28.776 28.738 0.104 0.000 0.905 21 Q HN 0.738 9.008 8.270 -0.000 0.000 0.420 22 A N -0.599 122.298 122.820 0.128 0.000 2.601 22 A HA 0.595 4.995 4.320 0.133 0.000 0.291 22 A C -1.642 176.018 177.584 0.125 0.000 1.075 22 A CA -0.755 51.365 52.037 0.138 0.000 0.671 22 A CB 1.420 20.494 19.000 0.123 0.000 1.277 22 A HN 0.065 8.215 8.150 -0.000 0.000 0.417 23 I N 1.254 121.919 120.570 0.159 0.000 2.545 23 I HA 0.426 4.676 4.170 0.133 0.000 0.292 23 I C -0.592 175.645 176.117 0.201 0.000 1.040 23 I CA -0.398 60.986 61.300 0.140 0.000 1.068 23 I CB 1.561 39.622 38.000 0.100 0.000 1.251 23 I HN 0.566 8.776 8.210 -0.000 0.000 0.424 24 I N 4.959 125.616 120.570 0.145 0.000 2.353 24 I HA 0.387 4.637 4.170 0.133 0.000 0.293 24 I C -0.168 176.043 176.117 0.158 0.000 0.992 24 I CA -0.352 61.042 61.300 0.156 0.000 1.268 24 I CB 1.656 39.711 38.000 0.092 0.000 1.387 24 I HN 0.477 8.687 8.210 -0.000 0.000 0.478 25 C N 6.820 126.255 119.300 0.225 0.000 2.516 25 C HA 0.381 4.921 4.460 0.133 0.000 0.338 25 C C -0.053 175.042 174.990 0.175 0.000 1.132 25 C CA -0.574 58.546 59.018 0.169 0.000 1.310 25 C CB 0.037 27.850 27.740 0.120 0.000 1.898 25 C HN 0.944 9.174 8.230 -0.000 0.000 0.452 26 N N 3.448 122.210 118.700 0.103 0.000 2.727 26 N HA -0.182 4.638 4.740 0.133 0.000 0.249 26 N C 0.889 176.444 175.510 0.076 0.000 1.048 26 N CA 2.267 55.367 53.050 0.082 0.000 0.714 26 N CB -1.351 37.187 38.487 0.085 0.000 0.959 26 N HN 2.000 10.380 8.380 -0.000 0.000 0.544 27 G N -2.618 106.222 108.800 0.067 0.000 2.159 27 G HA2 -0.309 3.731 3.960 0.133 0.000 0.256 27 G HA3 -0.309 3.731 3.960 0.133 0.000 0.256 27 G C -0.059 174.856 174.900 0.025 0.000 0.977 27 G CA 0.696 45.820 45.100 0.041 0.000 0.652 27 G HN 0.320 8.610 8.290 -0.000 0.000 0.531 28 M N 0.223 119.848 119.600 0.042 0.000 2.528 28 M HA 0.635 5.195 4.480 0.133 0.000 0.321 28 M C -0.100 176.157 176.300 -0.072 0.000 1.153 28 M CA -1.047 54.208 55.300 -0.075 0.000 0.951 28 M CB 1.956 34.445 32.600 -0.186 0.000 1.705 28 M HN -0.006 8.284 8.290 -0.000 0.000 0.451 29 V N 3.074 122.886 119.914 -0.171 0.000 2.357 29 V HA 0.362 4.562 4.120 0.133 0.000 0.284 29 V C -1.224 174.775 176.094 -0.159 0.000 1.018 29 V CA -0.629 61.640 62.300 -0.052 0.000 0.841 29 V CB 0.740 32.560 31.823 -0.006 0.000 0.991 29 V HN 0.649 8.839 8.190 -0.000 0.000 0.437 30 Y N 2.958 123.294 120.300 0.059 0.000 2.434 30 Y HA 0.438 5.008 4.550 0.033 0.000 0.341 30 Y C 0.534 176.479 175.900 0.074 0.000 0.965 30 Y CA -0.472 57.667 58.100 0.065 0.000 1.205 30 Y CB 1.170 39.665 38.460 0.057 0.000 1.121 30 Y HN 0.556 8.836 8.280 -0.000 0.000 0.507 31 C N 2.156 121.560 119.300 0.172 0.000 2.350 31 C HA 0.449 4.989 4.460 0.133 0.000 0.348 31 C C 0.671 175.751 174.990 0.150 0.000 1.260 31 C CA -0.761 58.346 59.018 0.148 0.000 1.966 31 C CB 0.522 28.333 27.740 0.118 0.000 2.380 31 C HN 0.838 9.068 8.230 -0.000 0.000 0.535 32 S N 1.358 117.146 115.700 0.147 0.000 2.576 32 S HA 0.329 4.879 4.470 0.133 0.000 0.272 32 S C 0.742 175.394 174.600 0.088 0.000 1.352 32 S CA -0.247 58.023 58.200 0.117 0.000 1.021 32 S CB 0.428 63.717 63.200 0.148 0.000 0.887 32 S HN 1.048 9.358 8.310 -0.000 0.000 0.542 33 G N 2.109 110.937 108.800 0.046 0.000 2.307 33 G HA2 0.145 4.185 3.960 0.133 0.000 0.271 33 G HA3 0.145 4.185 3.960 0.133 0.000 0.271 33 G C -0.172 174.751 174.900 0.038 0.000 1.191 33 G CA -0.349 44.774 45.100 0.039 0.000 1.024 33 G HN 0.482 8.772 8.290 -0.000 0.000 0.441 34 Q N 0.956 120.798 119.800 0.070 0.000 2.288 34 Q HA 0.331 4.751 4.340 0.133 0.000 0.254 34 Q C 0.799 176.846 176.000 0.078 0.000 0.932 34 Q CA -0.065 55.785 55.803 0.078 0.000 0.902 34 Q CB 1.879 30.671 28.738 0.090 0.000 1.203 34 Q HN 0.726 8.996 8.270 -0.000 0.000 0.415 35 I N -2.551 118.068 120.570 0.082 0.000 3.100 35 I HA 0.654 4.904 4.170 0.133 0.000 0.312 35 I C 0.859 177.070 176.117 0.156 0.000 1.063 35 I CA -1.229 60.155 61.300 0.139 0.000 1.031 35 I CB 1.347 39.456 38.000 0.181 0.000 1.243 35 I HN 0.503 8.713 8.210 -0.000 0.000 0.483 36 G N 2.978 111.957 108.800 0.298 0.000 3.530 36 G HA2 0.374 4.414 3.960 0.133 0.000 0.269 36 G HA3 0.374 4.414 3.960 0.133 0.000 0.269 36 G C 0.089 175.116 174.900 0.212 0.000 1.314 36 G CA -0.358 44.906 45.100 0.274 0.000 1.441 36 G HN 0.378 8.668 8.290 -0.000 0.000 0.595 37 L N 0.265 121.478 121.223 -0.017 0.000 2.371 37 L HA 0.282 4.702 4.340 0.133 0.000 0.272 37 L C -0.172 176.693 176.870 -0.009 0.000 1.124 37 L CA -0.756 53.995 54.840 -0.150 0.000 0.816 37 L CB 1.287 43.199 42.059 -0.246 0.000 1.129 37 L HN 0.046 8.276 8.230 -0.000 0.000 0.448 38 D N 1.692 122.090 120.400 -0.003 0.000 2.317 38 D HA 0.102 4.822 4.640 0.133 0.000 0.234 38 D C 0.849 177.156 176.300 0.012 0.000 1.112 38 D CA -0.489 53.534 54.000 0.038 0.000 0.840 38 D CB 1.388 42.217 40.800 0.047 0.000 1.078 38 D HN 0.327 8.697 8.370 -0.000 0.000 0.486 39 R N 3.904 124.419 120.500 0.026 0.000 2.117 39 R HA -0.133 4.287 4.340 0.133 0.000 0.243 39 R C 1.417 177.707 176.300 -0.017 0.000 1.143 39 R CA 1.757 57.853 56.100 -0.007 0.000 0.968 39 R CB -0.044 30.241 30.300 -0.027 0.000 0.863 39 R HN 0.396 8.666 8.270 -0.000 0.000 0.444 40 K N -1.117 119.278 120.400 -0.008 0.000 2.209 40 K HA -0.076 4.324 4.320 0.133 0.000 0.204 40 K C 1.600 178.196 176.600 -0.007 0.000 1.048 40 K CA 1.768 58.049 56.287 -0.011 0.000 0.940 40 K CB 0.078 32.576 32.500 -0.003 0.000 0.729 40 K HN 0.532 8.782 8.250 -0.000 0.000 0.451 41 T N -4.689 109.863 114.554 -0.004 0.000 2.969 41 T HA 0.191 4.621 4.350 0.133 0.000 0.250 41 T C 1.448 176.139 174.700 -0.016 0.000 1.021 41 T CA 0.467 62.565 62.100 -0.003 0.000 1.003 41 T CB 0.724 69.597 68.868 0.009 0.000 1.040 41 T HN 0.254 8.494 8.240 -0.000 0.000 0.492 42 G N 1.613 110.395 108.800 -0.031 0.000 2.168 42 G HA2 -0.199 3.841 3.960 0.133 0.000 0.263 42 G HA3 -0.199 3.841 3.960 0.133 0.000 0.263 42 G C -0.356 174.489 174.900 -0.091 0.000 0.977 42 G CA 0.458 45.526 45.100 -0.055 0.000 0.659 42 G HN 0.630 8.920 8.290 -0.000 0.000 0.533 43 D N -0.898 119.459 120.400 -0.072 0.000 2.392 43 D HA 0.625 5.345 4.640 0.133 0.000 0.246 43 D C 0.512 176.754 176.300 -0.098 0.000 1.013 43 D CA -0.799 53.157 54.000 -0.073 0.000 0.993 43 D CB 0.506 41.323 40.800 0.029 0.000 1.219 43 D HN -0.053 8.317 8.370 -0.000 0.000 0.538 44 F N 0.719 120.684 119.950 0.026 0.000 2.553 44 F HA 0.172 4.779 4.527 0.134 0.000 0.356 44 F C 1.751 177.567 175.800 0.027 0.000 1.142 44 F CA -0.170 57.846 58.000 0.027 0.000 1.322 44 F CB 0.473 39.486 39.000 0.022 0.000 1.126 44 F HN 0.420 8.720 8.300 -0.000 0.000 0.599 45 A N 2.227 125.192 122.820 0.243 0.000 2.019 45 A HA 0.318 4.718 4.320 0.133 0.000 0.219 45 A C 1.143 178.802 177.584 0.125 0.000 1.164 45 A CA 1.623 53.747 52.037 0.144 0.000 0.644 45 A CB -0.871 18.199 19.000 0.118 0.000 0.805 45 A HN 0.981 9.131 8.150 -0.000 0.000 0.449 46 G N -4.406 104.480 108.800 0.143 0.000 2.451 46 G HA2 0.487 4.527 3.960 0.133 0.000 0.292 46 G HA3 0.487 4.527 3.960 0.133 0.000 0.292 46 G C 0.198 175.120 174.900 0.037 0.000 1.427 46 G CA 0.423 45.572 45.100 0.082 0.000 0.792 46 G HN 0.520 8.810 8.290 -0.000 0.000 0.498 47 K N -1.101 119.298 120.400 -0.001 0.000 2.418 47 K HA 0.458 4.858 4.320 0.133 0.000 0.195 47 K C 1.401 177.955 176.600 -0.075 0.000 1.035 47 K CA 1.788 58.039 56.287 -0.059 0.000 1.003 47 K CB -0.463 32.016 32.500 -0.035 0.000 0.793 47 K HN 1.515 9.765 8.250 -0.000 0.000 0.494 48 T N -2.897 111.635 114.554 -0.037 0.000 2.934 48 T HA 0.433 4.863 4.350 0.133 0.000 0.283 48 T C 1.116 175.804 174.700 -0.020 0.000 1.005 48 T CA -0.295 61.789 62.100 -0.027 0.000 1.041 48 T CB 1.367 70.231 68.868 -0.005 0.000 1.042 48 T HN 0.051 8.291 8.240 -0.000 0.000 0.505 49 I N 1.127 121.692 120.570 -0.009 0.000 2.264 49 I HA -0.097 4.153 4.170 0.133 0.000 0.248 49 I C 2.098 178.247 176.117 0.055 0.000 1.111 49 I CA 1.679 62.992 61.300 0.021 0.000 1.382 49 I CB -0.652 37.370 38.000 0.036 0.000 1.060 49 I HN 0.830 9.040 8.210 -0.000 0.000 0.418 50 E N 0.577 120.801 120.200 0.039 0.000 2.031 50 E HA -0.233 4.197 4.350 0.133 0.000 0.193 50 E C 2.147 178.772 176.600 0.041 0.000 0.994 50 E CA 1.909 58.332 56.400 0.038 0.000 0.800 50 E CB -0.314 29.399 29.700 0.020 0.000 0.752 50 E HN 0.597 8.957 8.360 -0.000 0.000 0.447 51 E N 0.440 120.661 120.200 0.036 0.000 2.106 51 E HA -0.190 4.240 4.350 0.133 0.000 0.192 51 E C 2.175 178.816 176.600 0.070 0.000 0.984 51 E CA 1.001 57.428 56.400 0.045 0.000 0.806 51 E CB -0.073 29.654 29.700 0.044 0.000 0.750 51 E HN 0.311 8.671 8.360 -0.000 0.000 0.458 52 Q N 0.192 120.037 119.800 0.074 0.000 2.123 52 Q HA -0.049 4.371 4.340 0.133 0.000 0.199 52 Q C 2.341 178.419 176.000 0.129 0.000 0.966 52 Q CA 1.023 56.894 55.803 0.114 0.000 0.845 52 Q CB 0.119 28.898 28.738 0.069 0.000 0.907 52 Q HN 0.105 8.375 8.270 -0.000 0.000 0.439 53 S N 1.119 116.903 115.700 0.140 0.000 2.368 53 S HA -0.143 4.407 4.470 0.133 0.000 0.225 53 S C 1.746 176.414 174.600 0.114 0.000 1.030 53 S CA 1.196 59.521 58.200 0.209 0.000 0.999 53 S CB -0.074 63.291 63.200 0.275 0.000 0.844 53 S HN 0.274 8.584 8.310 -0.000 0.000 0.459 54 K N 0.710 121.143 120.400 0.055 0.000 2.057 54 K HA -0.138 4.262 4.320 0.133 0.000 0.207 54 K C 2.456 179.050 176.600 -0.009 0.000 1.049 54 K CA 1.345 57.632 56.287 -0.001 0.000 0.931 54 K CB -0.182 32.315 32.500 -0.006 0.000 0.714 54 K HN 0.151 8.401 8.250 -0.000 0.000 0.440 55 Q N 0.987 120.807 119.800 0.033 0.000 2.079 55 Q HA -0.105 4.315 4.340 0.133 0.000 0.200 55 Q C 1.887 177.903 176.000 0.027 0.000 0.974 55 Q CA 1.306 57.130 55.803 0.034 0.000 0.840 55 Q CB -0.140 28.651 28.738 0.088 0.000 0.898 55 Q HN 0.060 8.330 8.270 -0.000 0.000 0.430 56 V N 0.236 120.194 119.914 0.073 0.000 2.287 56 V HA -0.310 3.890 4.120 0.133 0.000 0.248 56 V C 2.198 178.303 176.094 0.019 0.000 1.053 56 V CA 1.908 64.257 62.300 0.082 0.000 1.027 56 V CB -0.553 31.362 31.823 0.153 0.000 0.646 56 V HN 0.456 8.646 8.190 -0.000 0.000 0.447 57 M N -0.770 118.817 119.600 -0.021 0.000 2.175 57 M HA -0.098 4.462 4.480 0.133 0.000 0.264 57 M C 2.248 178.403 176.300 -0.242 0.000 1.063 57 M CA 1.715 56.930 55.300 -0.142 0.000 1.119 57 M CB -1.833 30.644 32.600 -0.205 0.000 1.377 57 M HN 0.356 8.646 8.290 -0.000 0.000 0.415 58 T N 1.406 115.810 114.554 -0.251 0.000 2.746 58 T HA -0.093 4.337 4.350 0.133 0.000 0.267 58 T C 1.714 176.029 174.700 -0.641 0.000 1.039 58 T CA 1.356 63.184 62.100 -0.453 0.000 1.142 58 T CB -0.240 68.405 68.868 -0.371 0.000 0.866 58 T HN 0.302 8.542 8.240 -0.000 0.000 0.444 59 N N 1.335 119.859 118.700 -0.293 0.000 2.104 59 N HA -0.001 4.819 4.740 0.133 0.000 0.190 59 N C 1.864 177.351 175.510 -0.039 0.000 1.024 59 N CA 0.884 53.898 53.050 -0.062 0.000 0.853 59 N CB -0.633 37.898 38.487 0.073 0.000 1.008 59 N HN 0.325 8.705 8.380 -0.000 0.000 0.424 60 L N 1.019 122.201 121.223 -0.068 0.000 2.046 60 L HA -0.148 4.272 4.340 0.133 0.000 0.208 60 L C 2.450 179.283 176.870 -0.063 0.000 1.077 60 L CA 1.176 56.001 54.840 -0.025 0.000 0.747 60 L CB -0.306 41.741 42.059 -0.021 0.000 0.896 60 L HN 0.192 8.422 8.230 -0.000 0.000 0.432 61 K N -0.697 119.593 120.400 -0.184 0.000 2.063 61 K HA -0.233 4.167 4.320 0.133 0.000 0.208 61 K C 2.199 178.768 176.600 -0.052 0.000 1.048 61 K CA 1.599 57.780 56.287 -0.177 0.000 0.928 61 K CB -0.160 32.169 32.500 -0.285 0.000 0.713 61 K HN 0.106 8.356 8.250 -0.000 0.000 0.442 62 Y N 0.484 120.768 120.300 -0.026 0.000 2.181 62 Y HA -0.186 4.439 4.550 0.126 0.000 0.288 62 Y C 2.318 178.216 175.900 -0.003 0.000 1.146 62 Y CA 0.739 58.831 58.100 -0.014 0.000 1.164 62 Y CB -0.776 37.680 38.460 -0.007 0.000 0.982 62 Y HN -0.133 8.147 8.280 -0.000 0.000 0.515 63 V N -0.112 119.912 119.914 0.183 0.000 2.307 63 V HA -0.278 3.922 4.120 0.133 0.000 0.245 63 V C 2.385 178.528 176.094 0.083 0.000 1.045 63 V CA 1.599 63.971 62.300 0.120 0.000 1.024 63 V CB -0.879 31.010 31.823 0.110 0.000 0.651 63 V HN 0.326 8.516 8.190 -0.000 0.000 0.449 64 L N -0.370 120.890 121.223 0.062 0.000 2.046 64 L HA -0.196 4.224 4.340 0.133 0.000 0.208 64 L C 2.579 179.470 176.870 0.036 0.000 1.077 64 L CA 1.774 56.638 54.840 0.040 0.000 0.747 64 L CB -0.614 41.457 42.059 0.020 0.000 0.896 64 L HN 0.369 8.599 8.230 -0.000 0.000 0.432 65 E N -0.324 119.903 120.200 0.045 0.000 2.106 65 E HA -0.255 4.175 4.350 0.133 0.000 0.192 65 E C 2.017 178.641 176.600 0.040 0.000 0.984 65 E CA 1.004 57.428 56.400 0.039 0.000 0.806 65 E CB 0.025 29.756 29.700 0.051 0.000 0.750 65 E HN 0.351 8.711 8.360 -0.000 0.000 0.458 66 E N 1.303 121.535 120.200 0.053 0.000 2.118 66 E HA -0.177 4.253 4.350 0.133 0.000 0.195 66 E C 1.775 178.393 176.600 0.031 0.000 0.992 66 E CA 1.469 57.891 56.400 0.037 0.000 0.804 66 E CB -0.174 29.550 29.700 0.040 0.000 0.741 66 E HN 0.217 8.577 8.360 -0.000 0.000 0.458 67 A N -0.697 122.145 122.820 0.037 0.000 2.066 67 A HA 0.231 4.630 4.320 0.133 0.000 0.218 67 A C 1.934 179.533 177.584 0.025 0.000 1.157 67 A CA 1.295 53.352 52.037 0.034 0.000 0.670 67 A CB -0.619 18.406 19.000 0.041 0.000 0.804 67 A HN 0.658 8.808 8.150 -0.000 0.000 0.453 68 G N -1.678 107.134 108.800 0.020 0.000 2.163 68 G HA2 -0.165 3.875 3.960 0.133 0.000 0.213 68 G HA3 -0.165 3.875 3.960 0.133 0.000 0.213 68 G C 0.449 175.352 174.900 0.006 0.000 0.991 68 G CA 0.770 45.877 45.100 0.012 0.000 0.653 68 G HN 0.966 9.256 8.290 -0.000 0.000 0.518 69 S N -0.838 114.866 115.700 0.008 0.000 2.561 69 S HA 0.934 5.484 4.470 0.133 0.000 0.282 69 S C 0.468 175.063 174.600 -0.008 0.000 1.123 69 S CA 1.081 59.280 58.200 -0.002 0.000 1.011 69 S CB 1.530 64.732 63.200 0.002 0.000 1.244 69 S HN 1.991 10.301 8.310 -0.000 0.000 0.503 70 S N -0.478 115.211 115.700 -0.017 0.000 2.615 70 S HA 0.332 4.882 4.470 0.133 0.000 0.268 70 S C 0.538 175.121 174.600 -0.027 0.000 1.146 70 S CA -0.751 57.429 58.200 -0.032 0.000 0.818 70 S CB 0.424 63.595 63.200 -0.048 0.000 1.111 70 S HN 0.492 8.802 8.310 -0.000 0.000 0.465 71 M N 1.224 120.797 119.600 -0.046 0.000 2.149 71 M HA -0.083 4.477 4.480 0.133 0.000 0.261 71 M C 0.925 177.259 176.300 0.057 0.000 1.064 71 M CA 1.679 56.987 55.300 0.014 0.000 1.102 71 M CB -1.651 30.846 32.600 -0.171 0.000 1.369 71 M HN 0.747 9.037 8.290 -0.000 0.000 0.408 72 D N 0.293 120.602 120.400 -0.153 0.000 2.310 72 D HA -0.078 4.642 4.640 0.133 0.000 0.212 72 D C 1.398 177.291 176.300 -0.679 0.000 0.965 72 D CA 0.955 54.651 54.000 -0.505 0.000 0.879 72 D CB -0.029 40.615 40.800 -0.259 0.000 0.921 72 D HN 0.382 8.752 8.370 -0.000 0.000 0.510 73 K N -0.064 120.179 120.400 -0.263 0.000 2.372 73 K HA 0.152 4.552 4.320 0.133 0.000 0.200 73 K C -0.107 176.488 176.600 -0.009 0.000 1.022 73 K CA -0.151 56.057 56.287 -0.131 0.000 1.125 73 K CB 1.442 33.902 32.500 -0.067 0.000 0.855 73 K HN -0.097 8.153 8.250 -0.000 0.000 0.524 74 V N 1.706 121.667 119.914 0.079 0.000 2.572 74 V HA -0.055 4.144 4.120 0.133 0.000 0.291 74 V C 1.391 177.594 176.094 0.181 0.000 1.039 74 V CA 0.227 62.631 62.300 0.173 0.000 1.055 74 V CB 1.399 33.406 31.823 0.307 0.000 0.969 74 V HN 0.009 8.199 8.190 -0.000 0.000 0.482 75 V N 3.721 123.679 119.914 0.074 0.000 2.575 75 V HA 0.162 4.362 4.120 0.133 0.000 0.242 75 V C 0.542 176.638 176.094 0.003 0.000 1.045 75 V CA 1.039 63.361 62.300 0.036 0.000 1.065 75 V CB 0.059 31.883 31.823 0.002 0.000 0.717 75 V HN 0.882 9.072 8.190 -0.000 0.000 0.467 76 K N 0.742 121.153 120.400 0.018 0.000 2.550 76 K HA 0.467 4.867 4.320 0.133 0.000 0.252 76 K C -0.669 175.978 176.600 0.078 0.000 0.943 76 K CA -0.033 56.272 56.287 0.030 0.000 0.806 76 K CB 1.915 34.435 32.500 0.033 0.000 1.289 76 K HN 0.264 8.514 8.250 -0.000 0.000 0.435 77 T N -0.601 114.019 114.554 0.110 0.000 2.942 77 T HA 0.722 5.152 4.350 0.133 0.000 0.289 77 T C -0.667 174.123 174.700 0.149 0.000 1.044 77 T CA -0.705 61.504 62.100 0.181 0.000 1.023 77 T CB 1.686 70.753 68.868 0.332 0.000 1.123 77 T HN 0.395 8.635 8.240 -0.000 0.000 0.512 78 T N 1.006 115.650 114.554 0.150 0.000 2.841 78 T HA 0.532 4.961 4.350 0.133 0.000 0.285 78 T C -0.813 173.922 174.700 0.058 0.000 0.991 78 T CA -0.566 61.605 62.100 0.119 0.000 0.966 78 T CB 0.539 69.496 68.868 0.149 0.000 0.962 78 T HN 0.895 9.135 8.240 -0.000 0.000 0.438 79 C N 4.658 123.939 119.300 -0.031 0.000 2.293 79 C HA 0.649 5.189 4.460 0.133 0.000 0.323 79 C C -0.378 174.351 174.990 -0.436 0.000 1.240 79 C CA -1.035 57.877 59.018 -0.178 0.000 1.497 79 C CB -0.996 26.674 27.740 -0.117 0.000 2.171 79 C HN 0.701 8.931 8.230 -0.000 0.000 0.465 80 L N 4.483 125.396 121.223 -0.518 0.000 2.307 80 L HA 0.679 5.099 4.340 0.133 0.000 0.284 80 L C -0.107 176.454 176.870 -0.515 0.000 1.023 80 L CA -0.025 54.387 54.840 -0.713 0.000 0.810 80 L CB 0.739 42.441 42.059 -0.595 0.000 1.231 80 L HN 0.488 8.718 8.230 -0.000 0.000 0.423 81 L N 1.707 122.661 121.223 -0.449 0.000 2.342 81 L HA 0.634 5.054 4.340 0.133 0.000 0.271 81 L C 1.045 177.801 176.870 -0.190 0.000 1.008 81 L CA -0.614 54.047 54.840 -0.298 0.000 0.818 81 L CB 1.927 43.848 42.059 -0.231 0.000 1.296 81 L HN 0.759 8.989 8.230 -0.000 0.000 0.427 82 A N 0.449 123.187 122.820 -0.137 0.000 2.014 82 A HA -0.035 4.365 4.320 0.133 0.000 0.218 82 A C 0.449 177.995 177.584 -0.063 0.000 1.163 82 A CA 1.155 53.139 52.037 -0.088 0.000 0.652 82 A CB -0.134 18.817 19.000 -0.082 0.000 0.808 82 A HN 0.737 8.887 8.150 -0.000 0.000 0.449 83 D N -1.491 118.871 120.400 -0.063 0.000 2.855 83 D HA 0.290 5.010 4.640 0.133 0.000 0.241 83 D C 0.281 176.567 176.300 -0.022 0.000 1.277 83 D CA -0.571 53.408 54.000 -0.035 0.000 0.918 83 D CB 1.336 42.122 40.800 -0.023 0.000 1.462 83 D HN -0.056 8.314 8.370 -0.000 0.000 0.559 84 I N 4.383 124.940 120.570 -0.022 0.000 2.423 84 I HA -0.216 4.034 4.170 0.133 0.000 0.254 84 I C 2.419 178.562 176.117 0.043 0.000 1.151 84 I CA 2.030 63.319 61.300 -0.019 0.000 1.421 84 I CB -0.090 37.874 38.000 -0.060 0.000 1.079 84 I HN 0.533 8.743 8.210 -0.000 0.000 0.431 85 K N -0.555 119.868 120.400 0.037 0.000 2.281 85 K HA -0.169 4.231 4.320 0.133 0.000 0.203 85 K C 1.619 178.274 176.600 0.092 0.000 1.046 85 K CA 1.921 58.244 56.287 0.060 0.000 0.938 85 K CB -1.062 31.458 32.500 0.032 0.000 0.737 85 K HN 0.480 8.730 8.250 -0.000 0.000 0.458 86 D N -1.041 119.413 120.400 0.090 0.000 2.349 86 D HA 0.051 4.771 4.640 0.133 0.000 0.224 86 D C 1.318 177.735 176.300 0.196 0.000 1.029 86 D CA -0.122 53.943 54.000 0.107 0.000 0.879 86 D CB -0.212 40.624 40.800 0.059 0.000 0.906 86 D HN 0.424 8.794 8.370 -0.000 0.000 0.528 87 F N 2.014 121.992 119.950 0.047 0.000 2.091 87 F HA -0.154 4.452 4.527 0.132 0.000 0.299 87 F C 2.241 178.118 175.800 0.128 0.000 1.103 87 F CA 1.941 59.995 58.000 0.091 0.000 1.228 87 F CB -0.570 38.454 39.000 0.039 0.000 0.984 87 F HN 0.006 8.306 8.300 -0.000 0.000 0.477 88 G N -0.218 108.613 108.800 0.053 0.000 2.446 88 G HA2 -0.224 3.816 3.960 0.133 0.000 0.217 88 G HA3 -0.224 3.816 3.960 0.133 0.000 0.217 88 G C 1.785 176.644 174.900 -0.069 0.000 1.168 88 G CA 1.294 46.346 45.100 -0.079 0.000 0.771 88 G HN 0.364 8.654 8.290 -0.000 0.000 0.551 89 V N 0.366 120.289 119.914 0.015 0.000 2.358 89 V HA -0.076 4.124 4.120 0.133 0.000 0.246 89 V C 2.310 178.416 176.094 0.019 0.000 1.047 89 V CA 1.713 64.023 62.300 0.017 0.000 1.035 89 V CB -0.620 31.230 31.823 0.044 0.000 0.658 89 V HN 0.388 8.578 8.190 -0.000 0.000 0.452 90 F N 2.024 121.941 119.950 -0.055 0.000 2.095 90 F HA -0.221 4.384 4.527 0.130 0.000 0.298 90 F C 2.305 178.068 175.800 -0.061 0.000 1.104 90 F CA 2.058 60.034 58.000 -0.041 0.000 1.232 90 F CB -0.563 38.416 39.000 -0.034 0.000 0.987 90 F HN 0.171 8.471 8.300 -0.000 0.000 0.475 91 N N 0.808 119.295 118.700 -0.355 0.000 2.094 91 N HA -0.160 4.660 4.740 0.133 0.000 0.191 91 N C 2.148 177.485 175.510 -0.287 0.000 1.023 91 N CA 1.588 54.362 53.050 -0.460 0.000 0.857 91 N CB -1.288 36.895 38.487 -0.507 0.000 1.013 91 N HN 0.512 8.892 8.380 -0.000 0.000 0.426 92 G N 0.851 109.528 108.800 -0.206 0.000 2.418 92 G HA2 -0.165 3.875 3.960 0.133 0.000 0.217 92 G HA3 -0.165 3.875 3.960 0.133 0.000 0.217 92 G C 1.698 176.523 174.900 -0.125 0.000 1.158 92 G CA 0.443 45.467 45.100 -0.126 0.000 0.771 92 G HN 0.292 8.582 8.290 -0.000 0.000 0.545 93 I N -0.951 119.519 120.570 -0.165 0.000 2.353 93 I HA -0.089 4.161 4.170 0.133 0.000 0.248 93 I C 2.401 178.406 176.117 -0.188 0.000 1.119 93 I CA 0.859 62.067 61.300 -0.153 0.000 1.417 93 I CB -0.220 37.709 38.000 -0.120 0.000 1.078 93 I HN 0.246 8.456 8.210 -0.000 0.000 0.421 94 Y N 1.717 121.728 120.300 -0.482 0.000 2.128 94 Y HA -0.322 4.307 4.550 0.131 0.000 0.284 94 Y C 2.542 178.382 175.900 -0.101 0.000 1.154 94 Y CA 1.682 59.554 58.100 -0.380 0.000 1.149 94 Y CB -0.291 37.746 38.460 -0.706 0.000 0.976 94 Y HN 0.121 8.401 8.280 -0.000 0.000 0.505 95 A N 0.070 122.931 122.820 0.067 0.000 1.883 95 A HA -0.259 4.141 4.320 0.133 0.000 0.217 95 A C 2.087 179.657 177.584 -0.023 0.000 1.186 95 A CA 2.017 54.084 52.037 0.052 0.000 0.624 95 A CB -0.928 18.087 19.000 0.026 0.000 0.822 95 A HN 0.572 8.722 8.150 -0.000 0.000 0.444 96 E N 0.285 120.445 120.200 -0.067 0.000 2.077 96 E HA -0.087 4.343 4.350 0.133 0.000 0.193 96 E C 1.952 178.478 176.600 -0.123 0.000 0.989 96 E CA 1.688 58.041 56.400 -0.079 0.000 0.800 96 E CB -0.470 29.182 29.700 -0.081 0.000 0.746 96 E HN 0.477 8.837 8.360 -0.000 0.000 0.452 97 A N -0.657 122.036 122.820 -0.211 0.000 1.930 97 A HA -0.076 4.324 4.320 0.133 0.000 0.217 97 A C 1.826 179.162 177.584 -0.413 0.000 1.175 97 A CA 1.151 52.982 52.037 -0.344 0.000 0.627 97 A CB -0.654 18.057 19.000 -0.482 0.000 0.815 97 A HN 0.351 8.501 8.150 -0.000 0.000 0.443 98 F N -0.448 119.354 119.950 -0.247 0.000 2.789 98 F HA 0.319 4.922 4.527 0.126 0.000 0.300 98 F C 1.937 177.691 175.800 -0.077 0.000 1.132 98 F CA 0.326 58.218 58.000 -0.180 0.000 1.404 98 F CB -0.340 38.502 39.000 -0.262 0.000 1.114 98 F HN 0.453 8.753 8.300 -0.000 0.000 0.584 99 G N 0.922 109.758 108.800 0.061 0.000 2.583 99 G HA2 -0.393 3.647 3.960 0.133 0.000 0.292 99 G HA3 -0.393 3.647 3.960 0.133 0.000 0.292 99 G C 0.914 175.857 174.900 0.073 0.000 1.203 99 G CA 0.521 45.650 45.100 0.048 0.000 0.987 99 G HN 0.254 8.544 8.290 -0.000 0.000 0.554 100 N N 1.038 119.783 118.700 0.076 0.000 2.270 100 N HA 0.128 4.947 4.740 0.133 0.000 0.198 100 N C 0.466 176.027 175.510 0.084 0.000 1.117 100 N CA 0.568 53.653 53.050 0.060 0.000 0.845 100 N CB 0.017 38.527 38.487 0.039 0.000 0.980 100 N HN 0.651 9.031 8.380 -0.000 0.000 0.486 101 H N 1.164 120.251 119.070 0.028 0.000 2.610 101 H HA 0.235 4.870 4.556 0.133 0.000 0.336 101 H C -0.337 174.931 175.328 -0.101 0.000 1.087 101 H CA 0.300 56.342 56.048 -0.010 0.000 1.405 101 H CB 0.515 30.305 29.762 0.046 0.000 1.460 101 H HN -0.225 8.055 8.280 -0.000 0.000 0.538 102 K N 6.755 126.730 120.400 -0.709 0.000 2.592 102 K HA 0.259 4.659 4.320 0.133 0.000 0.212 102 K C -2.535 173.699 176.600 -0.611 0.000 1.013 102 K CA -1.731 54.252 56.287 -0.508 0.000 1.034 102 K CB 1.243 33.601 32.500 -0.237 0.000 1.292 102 K HN 0.567 8.817 8.250 -0.000 0.000 0.521 103 P HA 0.015 4.435 4.420 -0.000 0.000 0.271 103 P C -0.394 176.788 177.300 -0.196 0.000 1.233 103 P CA -0.311 62.541 63.100 -0.413 0.000 0.789 103 P CB 0.589 32.053 31.700 -0.395 0.000 0.951 104 A N 1.751 124.508 122.820 -0.105 0.000 2.406 104 A HA 0.456 4.856 4.320 0.133 0.000 0.243 104 A C 0.294 177.874 177.584 -0.007 0.000 1.082 104 A CA 0.303 52.314 52.037 -0.044 0.000 0.786 104 A CB -0.107 18.882 19.000 -0.018 0.000 1.029 104 A HN 0.612 8.762 8.150 -0.000 0.000 0.495 105 R N -0.620 119.890 120.500 0.016 0.000 2.643 105 R HA 0.603 5.023 4.340 0.133 0.000 0.269 105 R C -1.406 174.928 176.300 0.056 0.000 1.037 105 R CA -0.067 56.059 56.100 0.043 0.000 0.894 105 R CB 1.898 32.209 30.300 0.018 0.000 1.238 105 R HN 1.203 9.473 8.270 -0.000 0.000 0.459 106 A N 1.958 124.827 122.820 0.082 0.000 2.414 106 A HA 0.705 5.105 4.320 0.133 0.000 0.306 106 A C -1.517 176.146 177.584 0.131 0.000 1.054 106 A CA -0.620 51.481 52.037 0.107 0.000 0.724 106 A CB 1.649 20.723 19.000 0.125 0.000 1.267 106 A HN 0.770 8.920 8.150 -0.000 0.000 0.418 107 C N 2.676 122.061 119.300 0.142 0.000 2.698 107 C HA 0.992 5.532 4.460 0.133 0.000 0.309 107 C C -1.471 173.608 174.990 0.149 0.000 1.186 107 C CA -0.882 58.190 59.018 0.090 0.000 1.474 107 C CB 0.349 28.175 27.740 0.143 0.000 2.020 107 C HN 1.365 9.595 8.230 -0.000 0.000 0.474 108 F N 2.649 122.547 119.950 -0.086 0.000 2.741 108 F HA 0.783 5.389 4.527 0.131 0.000 0.311 108 F C -0.575 175.163 175.800 -0.104 0.000 1.149 108 F CA -0.701 57.234 58.000 -0.108 0.000 0.930 108 F CB 0.735 39.686 39.000 -0.081 0.000 1.312 108 F HN 0.807 9.107 8.300 -0.000 0.000 0.450 109 A N 1.804 124.647 122.820 0.039 0.000 2.276 109 A HA 0.810 5.210 4.320 0.133 0.000 0.300 109 A C 0.052 177.719 177.584 0.139 0.000 1.235 109 A CA -0.049 51.969 52.037 -0.031 0.000 0.867 109 A CB -0.058 18.927 19.000 -0.025 0.000 1.137 109 A HN 1.521 9.671 8.150 -0.000 0.000 0.527 110 A N 1.821 124.656 122.820 0.026 0.000 2.313 110 A HA 0.589 4.989 4.320 0.133 0.000 0.261 110 A C 1.510 179.131 177.584 0.061 0.000 1.090 110 A CA 0.190 52.310 52.037 0.138 0.000 0.807 110 A CB 0.002 19.044 19.000 0.070 0.000 1.055 110 A HN 1.894 10.044 8.150 -0.000 0.000 0.492 111 A N 0.189 123.046 122.820 0.063 0.000 1.933 111 A HA 0.416 4.816 4.320 0.133 0.000 0.218 111 A C 1.134 178.725 177.584 0.011 0.000 1.175 111 A CA 2.089 54.142 52.037 0.028 0.000 0.628 111 A CB -0.497 18.517 19.000 0.024 0.000 0.814 111 A HN 2.412 10.562 8.150 -0.000 0.000 0.444 112 A N -2.334 120.493 122.820 0.013 0.000 2.586 112 A HA 0.643 5.043 4.320 0.133 0.000 0.291 112 A C -1.253 176.332 177.584 0.001 0.000 1.062 112 A CA -0.579 51.457 52.037 -0.001 0.000 0.666 112 A CB 0.390 19.392 19.000 0.004 0.000 1.281 112 A HN 0.328 8.478 8.150 -0.000 0.000 0.421 113 L N 0.339 121.559 121.223 -0.004 0.000 2.309 113 L HA 0.578 4.998 4.340 0.133 0.000 0.261 113 L C -2.402 174.487 176.870 0.031 0.000 1.021 113 L CA -2.321 52.521 54.840 0.003 0.000 0.823 113 L CB 2.188 44.238 42.059 -0.016 0.000 1.366 113 L HN 0.453 8.683 8.230 -0.000 0.000 0.423 114 P HA 0.055 4.475 4.420 -0.000 0.000 0.266 114 P C -0.603 176.769 177.300 0.120 0.000 1.195 114 P CA 0.068 63.199 63.100 0.051 0.000 0.768 114 P CB 0.265 31.975 31.700 0.017 0.000 0.838 115 K N 1.851 122.323 120.400 0.120 0.000 3.130 115 K HA -0.222 4.178 4.320 0.133 0.000 0.282 115 K C 0.982 177.735 176.600 0.255 0.000 1.145 115 K CA 0.676 57.080 56.287 0.195 0.000 0.831 115 K CB -2.341 30.279 32.500 0.200 0.000 1.226 115 K HN 0.958 9.208 8.250 -0.000 0.000 0.478 116 G N -0.505 108.368 108.800 0.121 0.000 2.168 116 G HA2 -0.293 3.747 3.960 0.133 0.000 0.257 116 G HA3 -0.293 3.747 3.960 0.133 0.000 0.257 116 G C 0.319 175.164 174.900 -0.091 0.000 0.997 116 G CA 0.495 45.607 45.100 0.020 0.000 0.708 116 G HN 0.961 9.251 8.290 -0.000 0.000 0.520 117 A N -0.710 122.131 122.820 0.035 0.000 2.555 117 A HA 0.535 4.935 4.320 0.133 0.000 0.233 117 A C 1.528 179.029 177.584 -0.139 0.000 1.060 117 A CA 0.737 52.726 52.037 -0.080 0.000 0.759 117 A CB 0.216 19.346 19.000 0.217 0.000 0.995 117 A HN 0.839 8.989 8.150 -0.000 0.000 0.506 118 L N 1.620 122.727 121.223 -0.193 0.000 2.492 118 L HA 0.181 4.601 4.340 0.133 0.000 0.223 118 L C 0.337 177.136 176.870 -0.119 0.000 1.132 118 L CA 0.478 55.234 54.840 -0.140 0.000 0.850 118 L CB -0.027 41.950 42.059 -0.136 0.000 0.966 118 L HN 0.523 8.753 8.230 -0.000 0.000 0.454 119 V N -0.311 119.548 119.914 -0.092 0.000 2.950 119 V HA 0.368 4.568 4.120 0.133 0.000 0.295 119 V C -1.846 174.212 176.094 -0.059 0.000 1.297 119 V CA -0.530 61.688 62.300 -0.136 0.000 0.962 119 V CB 2.464 34.207 31.823 -0.133 0.000 1.081 119 V HN 0.199 8.389 8.190 -0.000 0.000 0.432 120 E N 4.331 124.461 120.200 -0.117 0.000 2.292 120 E HA 0.780 5.210 4.350 0.133 0.000 0.272 120 E C -2.167 174.401 176.600 -0.053 0.000 0.881 120 E CA -0.604 55.769 56.400 -0.046 0.000 0.754 120 E CB 2.515 32.183 29.700 -0.054 0.000 1.201 120 E HN 0.581 8.941 8.360 -0.000 0.000 0.425 121 V N 4.296 124.237 119.914 0.045 0.000 2.569 121 V HA 0.284 4.484 4.120 0.133 0.000 0.301 121 V C -0.509 175.660 176.094 0.124 0.000 1.044 121 V CA -0.746 61.623 62.300 0.114 0.000 0.874 121 V CB 1.533 33.515 31.823 0.265 0.000 1.002 121 V HN 0.767 8.957 8.190 -0.000 0.000 0.424 122 E N 3.896 124.168 120.200 0.121 0.000 2.264 122 E HA 0.893 5.323 4.350 0.133 0.000 0.260 122 E C -0.612 176.082 176.600 0.156 0.000 0.961 122 E CA -0.734 55.742 56.400 0.127 0.000 0.834 122 E CB 2.413 32.178 29.700 0.108 0.000 1.230 122 E HN 0.804 9.164 8.360 -0.000 0.000 0.412 123 C N -0.648 118.737 119.300 0.143 0.000 3.306 123 C HA 0.711 5.251 4.460 0.133 0.000 0.335 123 C C -1.105 173.932 174.990 0.079 0.000 1.382 123 C CA -0.953 58.146 59.018 0.134 0.000 1.254 123 C CB -0.162 27.683 27.740 0.175 0.000 1.555 123 C HN 0.839 9.069 8.230 -0.000 0.000 0.463 124 I N 1.905 122.490 120.570 0.026 0.000 2.474 124 I HA 0.717 4.967 4.170 0.133 0.000 0.294 124 I C 0.448 176.519 176.117 -0.077 0.000 1.005 124 I CA -0.227 61.008 61.300 -0.109 0.000 1.113 124 I CB 1.801 39.701 38.000 -0.166 0.000 1.289 124 I HN 1.134 9.344 8.210 -0.000 0.000 0.436 125 A N 3.696 126.445 122.820 -0.118 0.000 2.479 125 A HA 0.797 5.197 4.320 0.133 0.000 0.296 125 A C -0.590 176.941 177.584 -0.089 0.000 1.121 125 A CA -0.575 51.431 52.037 -0.053 0.000 0.743 125 A CB 2.026 21.025 19.000 -0.002 0.000 1.323 125 A HN 0.553 8.703 8.150 -0.000 0.000 0.415 126 T N 0.530 115.057 114.554 -0.046 0.000 2.929 126 T HA 0.588 5.018 4.350 0.133 0.000 0.284 126 T C 0.215 174.901 174.700 -0.024 0.000 1.014 126 T CA -0.454 61.622 62.100 -0.040 0.000 1.051 126 T CB 0.021 68.876 68.868 -0.023 0.000 1.028 126 T HN 0.470 8.710 8.240 -0.000 0.000 0.485 127 L N 0.000 121.215 121.223 -0.014 0.000 2.949 127 L HA 0.000 4.420 4.340 0.133 0.000 0.249 127 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 127 L CB 0.000 42.062 42.059 0.005 0.000 0.961 127 L HN 0.000 8.230 8.230 -0.000 0.000 0.502