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 2l3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPLEWRAGAS SDEINAIIRA VYRQVLGNDY VMSTERLTSA ESLLRGGEIS DATA SEQUENCE VRDFVRAVAL SELYREKFFH NNAHNRFIEL NFKHLLGRAP YDQAEVAAHA DATA SEQUENCE ATYHSHGYDA DINSYIDSAE YTESFGDNVV PYFRGLEHHH 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 4.465 4.480 -0.025 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 P HA 0.219 4.597 4.420 -0.070 0.000 0.279 2 P C -1.610 175.726 177.300 0.059 0.000 1.282 2 P CA -0.880 62.222 63.100 0.004 0.000 0.788 2 P CB 1.192 32.960 31.700 0.114 0.000 1.139 3 L N -1.396 119.837 121.223 0.017 0.000 2.275 3 L HA 0.259 4.503 4.340 -0.159 0.000 0.288 3 L C -1.444 175.400 176.870 -0.044 0.000 1.046 3 L CA -1.060 53.704 54.840 -0.128 0.000 0.805 3 L CB 1.582 43.474 42.059 -0.279 0.000 1.193 3 L HN 0.396 8.650 8.230 0.041 0.000 0.426 4 E N 6.426 126.610 120.200 -0.027 0.000 2.199 4 E HA 0.245 4.776 4.350 0.048 -0.152 0.269 4 E C -1.944 174.718 176.600 0.102 0.000 0.899 4 E CA -2.087 54.328 56.400 0.025 0.000 0.772 4 E CB 3.361 33.030 29.700 -0.051 0.000 1.155 4 E HN 0.275 8.620 8.360 -0.025 0.000 0.408 5 W N 7.979 129.254 121.300 -0.042 0.000 2.469 5 W HA 0.175 4.824 4.660 -0.018 0.000 0.320 5 W C -1.829 174.695 176.519 0.007 0.000 1.086 5 W CA 0.064 57.394 57.345 -0.024 0.000 1.211 5 W CB 1.797 31.229 29.460 -0.047 0.000 1.298 5 W HN 0.577 8.787 8.180 0.235 0.111 0.525 6 R N 5.514 125.558 120.500 -0.760 0.000 2.855 6 R HA 0.299 4.316 4.340 -0.538 0.000 0.266 6 R C -1.803 173.793 176.300 -1.174 0.000 1.034 6 R CA -2.675 53.001 56.100 -0.707 0.000 0.944 6 R CB 1.370 31.506 30.300 -0.273 0.000 1.219 6 R HN 0.012 7.709 8.270 -0.956 0.000 0.474 7 A N -0.645 121.740 122.820 -0.725 0.000 2.488 7 A HA -0.037 3.825 4.320 -0.763 0.000 0.249 7 A C 0.836 178.217 177.584 -0.338 0.000 1.083 7 A CA 1.185 52.893 52.037 -0.549 0.000 0.768 7 A CB -0.790 18.050 19.000 -0.267 0.000 1.017 7 A HN 0.257 8.122 8.150 -0.475 0.000 0.496 8 G N 2.572 111.239 108.800 -0.221 0.000 2.176 8 G HA2 -0.328 3.617 3.960 -0.024 0.000 0.253 8 G HA3 -0.328 3.579 3.960 -0.088 0.000 0.253 8 G C -0.400 174.465 174.900 -0.059 0.000 0.979 8 G CA -0.522 44.524 45.100 -0.090 0.000 0.641 8 G HN 0.350 8.529 8.290 -0.186 0.000 0.530 9 A N 1.245 123.986 122.820 -0.133 0.000 2.466 9 A HA -0.069 4.248 4.320 -0.005 0.000 0.238 9 A C 0.006 177.692 177.584 0.170 0.000 1.074 9 A CA 0.177 52.215 52.037 0.002 0.000 0.774 9 A CB 0.633 19.581 19.000 -0.086 0.000 1.015 9 A HN -0.607 7.260 8.150 -0.361 0.067 0.498 10 S N 0.575 116.360 115.700 0.143 0.000 2.617 10 S HA 0.122 4.648 4.470 0.095 0.000 0.269 10 S C 1.220 175.891 174.600 0.118 0.000 1.292 10 S CA -0.776 57.490 58.200 0.111 0.000 1.010 10 S CB 1.083 64.328 63.200 0.074 0.000 0.944 10 S HN -0.356 8.248 8.310 0.130 -0.216 0.536 11 S N 2.512 118.254 115.700 0.070 0.000 2.383 11 S HA -0.373 4.112 4.470 0.025 0.000 0.229 11 S C 1.726 176.335 174.600 0.014 0.000 1.030 11 S CA 3.295 61.514 58.200 0.031 0.000 1.002 11 S CB -0.070 63.138 63.200 0.013 0.000 0.829 11 S HN 0.541 8.886 8.310 0.059 0.000 0.467 12 D N 1.466 121.884 120.400 0.029 0.000 2.123 12 D HA -0.284 4.359 4.640 0.004 0.000 0.196 12 D C 2.401 178.728 176.300 0.045 0.000 0.992 12 D CA 3.772 57.788 54.000 0.025 0.000 0.833 12 D CB -0.490 40.329 40.800 0.031 0.000 0.954 12 D HN 0.462 8.854 8.370 0.037 0.000 0.455 13 E N -0.487 119.773 120.200 0.100 0.000 2.107 13 E HA -0.250 4.232 4.350 0.220 0.000 0.191 13 E C 2.454 179.075 176.600 0.034 0.000 0.982 13 E CA 2.469 58.962 56.400 0.156 0.000 0.809 13 E CB -0.029 29.825 29.700 0.256 0.000 0.756 13 E HN -0.702 7.721 8.360 0.105 0.000 0.459 14 I N -0.074 120.491 120.570 -0.008 0.000 2.315 14 I HA -0.495 3.504 4.170 -0.284 0.000 0.248 14 I C 1.935 177.912 176.117 -0.232 0.000 1.117 14 I CA 3.898 65.079 61.300 -0.198 0.000 1.404 14 I CB -0.374 37.477 38.000 -0.248 0.000 1.071 14 I HN -0.384 7.853 8.210 0.046 0.000 0.419 15 N N -0.101 118.510 118.700 -0.149 0.000 2.244 15 N HA -0.306 4.319 4.740 -0.192 0.000 0.183 15 N C 1.974 177.400 175.510 -0.140 0.000 1.016 15 N CA 3.194 56.156 53.050 -0.148 0.000 0.866 15 N CB -0.843 37.586 38.487 -0.096 0.000 0.980 15 N HN -0.004 8.317 8.380 -0.099 0.000 0.430 16 A N 0.446 123.201 122.820 -0.109 0.000 1.969 16 A HA -0.171 4.058 4.320 -0.152 0.000 0.218 16 A C 1.996 179.492 177.584 -0.148 0.000 1.169 16 A CA 2.751 54.712 52.037 -0.127 0.000 0.635 16 A CB -0.753 18.213 19.000 -0.058 0.000 0.810 16 A HN -0.229 7.774 8.150 -0.074 0.102 0.445 17 I N -0.512 119.964 120.570 -0.158 0.000 2.142 17 I HA -0.617 3.488 4.170 -0.109 0.000 0.240 17 I C 1.626 177.699 176.117 -0.073 0.000 1.078 17 I CA 4.337 65.550 61.300 -0.145 0.000 1.343 17 I CB -0.126 37.728 38.000 -0.243 0.000 1.046 17 I HN -0.291 7.735 8.210 -0.161 0.087 0.405 18 I N -1.035 119.448 120.570 -0.146 0.000 2.194 18 I HA -0.617 3.800 4.170 0.412 0.000 0.246 18 I C 2.031 178.048 176.117 -0.166 0.000 1.093 18 I CA 4.158 65.437 61.300 -0.035 0.000 1.355 18 I CB -0.640 37.223 38.000 -0.228 0.000 1.046 18 I HN -0.282 7.780 8.210 -0.246 0.000 0.413 19 R N -0.692 119.682 120.500 -0.211 0.000 2.073 19 R HA -0.314 3.774 4.340 -0.421 0.000 0.234 19 R C 2.161 178.448 176.300 -0.021 0.000 1.134 19 R CA 2.776 58.772 56.100 -0.173 0.000 0.952 19 R CB -0.660 29.608 30.300 -0.053 0.000 0.850 19 R HN -0.136 8.026 8.270 -0.180 0.000 0.433 20 A N -0.459 122.357 122.820 -0.007 0.000 1.898 20 A HA -0.275 4.109 4.320 0.107 0.000 0.216 20 A C 2.144 179.769 177.584 0.069 0.000 1.181 20 A CA 3.030 55.100 52.037 0.055 0.000 0.620 20 A CB -0.585 18.431 19.000 0.026 0.000 0.819 20 A HN -0.230 7.886 8.150 -0.057 0.000 0.442 21 V N -0.429 119.532 119.914 0.078 0.000 2.261 21 V HA -0.475 3.650 4.120 0.010 0.000 0.246 21 V C 2.382 178.473 176.094 -0.006 0.000 1.047 21 V CA 4.615 66.954 62.300 0.065 0.000 1.015 21 V CB -0.665 31.286 31.823 0.213 0.000 0.642 21 V HN 0.253 8.496 8.190 0.088 0.000 0.446 22 Y N -1.425 118.745 120.300 -0.217 0.000 2.128 22 Y HA -0.429 3.947 4.550 -0.290 0.000 0.284 22 Y C 2.337 178.195 175.900 -0.070 0.000 1.154 22 Y CA 4.292 62.205 58.100 -0.313 0.000 1.149 22 Y CB -0.646 37.316 38.460 -0.828 0.000 0.976 22 Y HN -0.370 8.059 8.280 0.248 0.000 0.505 23 R N -1.784 118.865 120.500 0.248 0.000 2.115 23 R HA -0.446 4.156 4.340 0.437 0.000 0.230 23 R C 1.781 178.139 176.300 0.097 0.000 1.111 23 R CA 3.180 59.464 56.100 0.307 0.000 0.976 23 R CB -0.122 30.367 30.300 0.315 0.000 0.870 23 R HN -0.222 8.151 8.270 0.171 0.000 0.445 24 Q N -1.454 118.365 119.800 0.033 0.000 2.083 24 Q HA -0.219 4.155 4.340 0.055 0.000 0.198 24 Q C 2.474 178.360 176.000 -0.191 0.000 0.969 24 Q CA 2.565 58.361 55.803 -0.012 0.000 0.838 24 Q CB -0.677 28.063 28.738 0.003 0.000 0.900 24 Q HN -0.462 7.735 8.270 0.049 0.102 0.436 25 V N -2.213 117.493 119.914 -0.346 0.000 2.379 25 V HA -0.301 3.458 4.120 -0.601 0.000 0.245 25 V C 1.226 176.634 176.094 -1.144 0.000 1.044 25 V CA 3.243 65.132 62.300 -0.685 0.000 1.036 25 V CB -0.075 31.342 31.823 -0.677 0.000 0.664 25 V HN 0.056 8.098 8.190 -0.247 0.000 0.453 26 L N -6.243 114.583 121.223 -0.661 0.000 2.513 26 L HA 0.091 4.006 4.340 -0.707 0.000 0.222 26 L C 1.062 177.735 176.870 -0.330 0.000 1.096 26 L CA 0.004 54.574 54.840 -0.451 0.000 0.857 26 L CB 0.715 42.848 42.059 0.124 0.000 1.026 26 L HN -0.200 7.808 8.230 -0.371 0.000 0.469 27 G N -0.665 107.996 108.800 -0.231 0.000 5.155 27 G HA2 -0.550 3.486 3.960 0.034 0.000 0.239 27 G HA3 -0.550 3.484 3.960 0.123 0.000 0.239 27 G C 0.144 175.104 174.900 0.100 0.000 1.409 27 G CA 1.226 46.339 45.100 0.023 0.000 0.927 27 G HN -0.264 7.867 8.290 -0.266 0.000 0.710 28 N N 5.643 124.445 118.700 0.170 0.000 3.178 28 N HA -0.002 4.793 4.740 0.092 0.000 0.300 28 N C -0.815 174.744 175.510 0.082 0.000 1.242 28 N CA -1.100 52.031 53.050 0.134 0.000 1.192 28 N CB -0.973 37.615 38.487 0.169 0.000 1.463 28 N HN -0.254 8.226 8.380 0.255 0.054 0.539 29 D N -0.978 119.450 120.400 0.047 0.000 2.860 29 D HA -0.425 4.199 4.640 -0.026 0.000 0.229 29 D C -1.101 174.972 176.300 -0.377 0.000 1.169 29 D CA 1.577 55.502 54.000 -0.125 0.000 0.737 29 D CB -1.208 39.485 40.800 -0.179 0.000 1.080 29 D HN -0.129 8.225 8.370 0.082 0.065 0.424 30 Y N -9.034 111.350 120.300 0.140 0.000 3.337 30 Y HA -0.455 4.208 4.550 0.188 0.000 0.378 30 Y C -2.306 173.701 175.900 0.179 0.000 1.053 30 Y CA 1.190 59.400 58.100 0.183 0.000 1.261 30 Y CB -1.321 37.295 38.460 0.260 0.000 0.948 30 Y HN -0.498 7.844 8.280 0.208 0.063 0.550 31 V N 1.822 122.050 119.914 0.522 0.000 2.487 31 V HA 0.103 4.338 4.120 0.193 0.000 0.298 31 V C -1.367 174.986 176.094 0.432 0.000 1.028 31 V CA -0.515 61.988 62.300 0.338 0.000 0.860 31 V CB 0.825 32.794 31.823 0.244 0.000 0.991 31 V HN -0.077 8.525 8.190 0.688 0.000 0.427 32 M N 5.460 125.221 119.600 0.269 0.000 2.826 32 M HA 0.310 4.918 4.480 0.214 0.000 0.284 32 M C -0.131 176.236 176.300 0.112 0.000 1.191 32 M CA -1.211 54.212 55.300 0.204 0.000 0.745 32 M CB 1.164 33.892 32.600 0.213 0.000 1.750 32 M HN -0.170 8.221 8.290 0.168 0.000 0.434 33 S N -0.384 115.363 115.700 0.079 0.000 3.672 33 S HA -0.281 4.215 4.470 0.042 0.000 0.319 33 S C -1.288 173.342 174.600 0.050 0.000 1.151 33 S CA 0.670 58.901 58.200 0.051 0.000 0.911 33 S CB -0.725 62.498 63.200 0.038 0.000 0.939 33 S HN 0.470 8.827 8.310 0.079 0.000 0.524 34 T N -0.726 113.865 114.554 0.062 0.000 2.731 34 T HA 0.110 4.486 4.350 0.044 0.000 0.300 34 T C -0.258 174.478 174.700 0.060 0.000 1.283 34 T CA -1.394 60.741 62.100 0.058 0.000 1.005 34 T CB 0.956 69.864 68.868 0.068 0.000 1.420 34 T HN -0.738 7.529 8.240 0.071 0.017 0.503 35 E N 0.353 120.584 120.200 0.052 0.000 2.023 35 E HA -0.194 4.183 4.350 0.044 0.000 0.196 35 E C 0.846 177.489 176.600 0.072 0.000 1.003 35 E CA 2.014 58.444 56.400 0.051 0.000 0.809 35 E CB 0.330 30.053 29.700 0.039 0.000 0.755 35 E HN 0.446 8.833 8.360 0.045 0.000 0.449 36 R N -3.112 117.438 120.500 0.084 0.000 3.864 36 R HA -0.337 4.066 4.340 0.105 0.000 0.295 36 R C -0.792 175.567 176.300 0.099 0.000 0.444 36 R CA 1.919 58.089 56.100 0.117 0.000 1.092 36 R CB -1.438 28.979 30.300 0.194 0.000 0.912 36 R HN -0.085 8.228 8.270 0.072 0.000 0.587 37 L N -2.551 118.750 121.223 0.130 0.000 3.165 37 L HA 0.308 4.691 4.340 0.071 0.000 0.327 37 L C -0.139 176.805 176.870 0.122 0.000 1.294 37 L CA -0.885 54.023 54.840 0.113 0.000 0.838 37 L CB 0.546 42.674 42.059 0.116 0.000 1.274 37 L HN -0.070 8.253 8.230 0.155 0.000 0.590 38 T N 2.160 116.766 114.554 0.088 0.000 2.778 38 T HA -0.531 3.858 4.350 0.065 0.000 0.269 38 T C 1.152 175.887 174.700 0.058 0.000 1.050 38 T CA 4.507 66.645 62.100 0.064 0.000 1.137 38 T CB 0.019 68.913 68.868 0.043 0.000 0.860 38 T HN -0.662 7.625 8.240 0.078 0.000 0.468 39 S N 1.464 117.198 115.700 0.057 0.000 2.345 39 S HA -0.205 4.287 4.470 0.037 0.000 0.220 39 S C 1.600 176.242 174.600 0.070 0.000 1.031 39 S CA 3.578 61.807 58.200 0.049 0.000 0.996 39 S CB -0.488 62.736 63.200 0.040 0.000 0.882 39 S HN -0.034 8.291 8.310 0.056 0.020 0.445 40 A N 1.869 124.752 122.820 0.105 0.000 1.902 40 A HA -0.203 4.196 4.320 0.132 0.000 0.217 40 A C 2.197 179.948 177.584 0.279 0.000 1.181 40 A CA 2.876 55.016 52.037 0.173 0.000 0.623 40 A CB -0.774 18.308 19.000 0.137 0.000 0.818 40 A HN -0.558 7.649 8.150 0.095 0.000 0.443 41 E N -1.876 118.498 120.200 0.290 0.000 2.110 41 E HA -0.456 3.964 4.350 0.116 0.000 0.193 41 E C 2.633 179.202 176.600 -0.052 0.000 0.988 41 E CA 3.151 59.637 56.400 0.144 0.000 0.804 41 E CB -0.149 29.625 29.700 0.123 0.000 0.745 41 E HN 0.122 8.637 8.360 0.258 0.000 0.458 42 S N 0.680 116.376 115.700 -0.007 0.000 2.402 42 S HA -0.244 4.191 4.470 -0.058 0.000 0.229 42 S C 2.032 176.603 174.600 -0.049 0.000 1.021 42 S CA 3.681 61.861 58.200 -0.034 0.000 0.974 42 S CB -0.182 63.015 63.200 -0.005 0.000 0.800 42 S HN -0.585 7.747 8.310 0.037 0.000 0.484 43 L N 1.018 122.226 121.223 -0.025 0.000 2.093 43 L HA -0.303 4.024 4.340 -0.021 0.000 0.208 43 L C 1.368 178.169 176.870 -0.114 0.000 1.085 43 L CA 2.834 57.656 54.840 -0.029 0.000 0.755 43 L CB -0.286 41.786 42.059 0.022 0.000 0.904 43 L HN -0.426 7.723 8.230 0.014 0.089 0.435 44 L N -1.057 120.036 121.223 -0.217 0.000 2.056 44 L HA -0.246 3.817 4.340 -0.461 0.000 0.207 44 L C 2.015 178.546 176.870 -0.564 0.000 1.078 44 L CA 2.555 57.099 54.840 -0.493 0.000 0.749 44 L CB -0.160 41.390 42.059 -0.848 0.000 0.901 44 L HN -0.368 7.771 8.230 -0.152 0.000 0.433 45 R N -3.381 116.895 120.500 -0.372 0.000 2.096 45 R HA -0.249 3.910 4.340 -0.302 0.000 0.235 45 R C 1.755 177.985 176.300 -0.117 0.000 1.127 45 R CA 2.380 58.333 56.100 -0.246 0.000 0.968 45 R CB -0.214 29.994 30.300 -0.154 0.000 0.861 45 R HN -0.130 7.952 8.270 -0.313 0.000 0.440 46 G N -6.135 102.613 108.800 -0.087 0.000 2.813 46 G HA2 0.070 4.045 3.960 0.024 0.000 0.209 46 G HA3 0.070 4.027 3.960 -0.004 0.000 0.209 46 G C -0.090 174.842 174.900 0.053 0.000 1.150 46 G CA -0.342 44.756 45.100 -0.003 0.000 0.785 46 G HN -0.352 7.771 8.290 -0.114 0.099 0.535 47 G N -0.171 108.630 108.800 0.002 0.000 2.153 47 G HA2 -0.275 3.697 3.960 0.021 0.000 0.252 47 G HA3 -0.275 3.938 3.960 0.422 0.000 0.252 47 G C 0.861 175.834 174.900 0.121 0.000 0.994 47 G CA 0.991 46.191 45.100 0.167 0.000 0.698 47 G HN -0.670 7.330 8.290 -0.165 0.191 0.521 48 E N -2.059 118.165 120.200 0.039 0.000 2.158 48 E HA -0.127 4.259 4.350 0.059 0.000 0.191 48 E C 0.662 177.290 176.600 0.047 0.000 0.982 48 E CA 1.190 57.617 56.400 0.044 0.000 0.823 48 E CB 0.490 30.205 29.700 0.025 0.000 0.766 48 E HN 0.013 8.326 8.360 -0.006 0.043 0.468 49 I N -4.687 115.900 120.570 0.028 0.000 2.910 49 I HA 0.302 4.507 4.170 0.058 0.000 0.310 49 I C -1.440 174.711 176.117 0.057 0.000 1.043 49 I CA -1.443 59.885 61.300 0.045 0.000 1.053 49 I CB 2.401 40.434 38.000 0.054 0.000 1.242 49 I HN -0.812 7.391 8.210 -0.012 0.000 0.452 50 S N 0.415 116.168 115.700 0.088 0.000 2.632 50 S HA 0.091 4.652 4.470 0.152 0.000 0.267 50 S C 1.183 175.851 174.600 0.113 0.000 1.276 50 S CA -0.616 57.655 58.200 0.119 0.000 0.998 50 S CB 1.131 64.406 63.200 0.124 0.000 0.953 50 S HN -0.149 8.211 8.310 0.083 0.000 0.547 51 V N 3.025 123.017 119.914 0.129 0.000 2.392 51 V HA -0.435 3.750 4.120 0.109 0.000 0.249 51 V C 1.466 177.682 176.094 0.204 0.000 1.059 51 V CA 4.290 66.675 62.300 0.142 0.000 1.051 51 V CB -0.767 31.131 31.823 0.125 0.000 0.658 51 V HN 0.382 8.667 8.190 0.158 0.000 0.455 52 R N -1.563 119.063 120.500 0.209 0.000 2.096 52 R HA -0.367 4.187 4.340 0.356 0.000 0.240 52 R C 2.141 178.499 176.300 0.097 0.000 1.139 52 R CA 3.635 59.872 56.100 0.228 0.000 0.952 52 R CB -0.558 29.879 30.300 0.228 0.000 0.854 52 R HN -0.700 7.688 8.270 0.196 0.000 0.436 53 D N -2.210 118.245 120.400 0.092 0.000 2.224 53 D HA -0.163 4.479 4.640 0.003 0.000 0.205 53 D C 1.931 178.271 176.300 0.067 0.000 0.965 53 D CA 2.323 56.354 54.000 0.051 0.000 0.852 53 D CB -0.302 40.533 40.800 0.058 0.000 0.947 53 D HN -0.305 8.134 8.370 0.114 0.000 0.494 54 F N 1.718 121.651 119.950 -0.028 0.000 2.084 54 F HA -0.266 4.236 4.527 -0.043 0.000 0.296 54 F C 1.400 177.166 175.800 -0.056 0.000 1.111 54 F CA 3.532 61.506 58.000 -0.044 0.000 1.224 54 F CB 0.278 39.240 39.000 -0.063 0.000 0.991 54 F HN -0.452 7.908 8.300 0.239 0.084 0.471 55 V N -0.402 119.466 119.914 -0.077 0.000 2.392 55 V HA -0.584 3.341 4.120 -0.325 0.000 0.249 55 V C 1.647 177.596 176.094 -0.241 0.000 1.059 55 V CA 4.647 66.838 62.300 -0.181 0.000 1.051 55 V CB -0.562 31.277 31.823 0.026 0.000 0.658 55 V HN 0.115 8.388 8.190 0.139 0.000 0.455 56 R N -0.196 120.201 120.500 -0.171 0.000 2.073 56 R HA -0.462 3.770 4.340 -0.179 0.000 0.234 56 R C 1.926 178.128 176.300 -0.164 0.000 1.134 56 R CA 3.619 59.621 56.100 -0.163 0.000 0.952 56 R CB -0.216 30.014 30.300 -0.117 0.000 0.850 56 R HN -0.052 8.143 8.270 -0.104 0.013 0.433 57 A N -2.066 120.640 122.820 -0.190 0.000 1.933 57 A HA -0.317 3.945 4.320 -0.097 0.000 0.218 57 A C 1.996 179.415 177.584 -0.275 0.000 1.175 57 A CA 2.941 54.866 52.037 -0.186 0.000 0.628 57 A CB -0.353 18.544 19.000 -0.172 0.000 0.814 57 A HN -0.475 7.492 8.150 -0.181 0.074 0.444 58 V N -2.351 117.276 119.914 -0.478 0.000 2.548 58 V HA -0.508 3.256 4.120 -0.594 0.000 0.249 58 V C 1.482 177.311 176.094 -0.441 0.000 1.055 58 V CA 3.576 65.513 62.300 -0.606 0.000 1.065 58 V CB -0.066 31.217 31.823 -0.901 0.000 0.681 58 V HN -0.348 7.432 8.190 -0.540 0.086 0.462 59 A N -1.073 121.529 122.820 -0.364 0.000 2.119 59 A HA -0.168 3.805 4.320 -0.578 0.000 0.216 59 A C 1.285 178.935 177.584 0.111 0.000 1.152 59 A CA 2.621 54.489 52.037 -0.281 0.000 0.708 59 A CB -0.460 18.362 19.000 -0.297 0.000 0.805 59 A HN -0.005 7.929 8.150 -0.359 0.000 0.460 60 L N -3.946 117.332 121.223 0.092 0.000 2.446 60 L HA -0.022 4.657 4.340 0.566 0.000 0.219 60 L C -0.505 176.538 176.870 0.289 0.000 1.116 60 L CA 0.259 55.275 54.840 0.294 0.000 0.844 60 L CB -0.132 42.004 42.059 0.128 0.000 0.970 60 L HN -0.336 7.723 8.230 -0.052 0.140 0.457 61 S N -0.947 114.841 115.700 0.147 0.000 2.552 61 S HA -0.178 4.320 4.470 0.047 0.000 0.289 61 S C 0.909 175.603 174.600 0.157 0.000 1.304 61 S CA 0.229 58.485 58.200 0.093 0.000 1.063 61 S CB 1.283 64.481 63.200 -0.002 0.000 0.848 61 S HN -0.741 7.439 8.310 0.052 0.162 0.499 62 E N 6.422 126.654 120.200 0.053 0.000 2.268 62 E HA -0.293 4.016 4.350 -0.068 0.000 0.195 62 E C 1.145 177.775 176.600 0.050 0.000 0.995 62 E CA 3.218 59.615 56.400 -0.005 0.000 0.836 62 E CB -0.199 29.469 29.700 -0.053 0.000 0.763 62 E HN 0.651 9.029 8.360 0.031 0.000 0.491 63 L N -2.637 118.642 121.223 0.093 0.000 2.201 63 L HA -0.246 4.136 4.340 0.069 0.000 0.212 63 L C 2.017 179.034 176.870 0.245 0.000 1.105 63 L CA 2.868 57.781 54.840 0.123 0.000 0.775 63 L CB -0.697 41.435 42.059 0.121 0.000 0.913 63 L HN -0.340 7.914 8.230 0.083 0.026 0.440 64 Y N -0.672 119.742 120.300 0.190 0.000 2.220 64 Y HA -0.325 4.519 4.550 0.490 0.000 0.291 64 Y C 1.282 177.477 175.900 0.493 0.000 1.129 64 Y CA 2.475 60.796 58.100 0.368 0.000 1.161 64 Y CB 0.226 38.838 38.460 0.252 0.000 0.997 64 Y HN -0.841 7.534 8.280 0.341 0.109 0.522 65 R N -0.752 119.892 120.500 0.239 0.000 2.070 65 R HA -0.445 3.936 4.340 0.068 0.000 0.233 65 R C 2.330 178.714 176.300 0.140 0.000 1.137 65 R CA 3.736 59.897 56.100 0.102 0.000 0.945 65 R CB -0.070 30.153 30.300 -0.129 0.000 0.845 65 R HN -0.602 7.757 8.270 0.285 0.081 0.430 66 E N -3.034 117.188 120.200 0.037 0.000 2.150 66 E HA -0.211 3.978 4.350 -0.269 0.000 0.193 66 E C 1.939 178.496 176.600 -0.071 0.000 0.985 66 E CA 2.200 58.522 56.400 -0.130 0.000 0.814 66 E CB -0.633 28.921 29.700 -0.243 0.000 0.752 66 E HN 0.034 8.404 8.360 0.017 0.000 0.466 67 K N -1.712 118.646 120.400 -0.070 0.000 2.137 67 K HA -0.138 4.035 4.320 -0.246 0.000 0.202 67 K C 1.592 177.916 176.600 -0.460 0.000 1.052 67 K CA 2.452 58.574 56.287 -0.276 0.000 0.961 67 K CB 0.290 32.605 32.500 -0.308 0.000 0.741 67 K HN -0.655 7.573 8.250 0.015 0.030 0.452 68 F N -5.768 114.184 119.950 0.004 0.000 2.712 68 F HA 0.005 4.591 4.527 0.099 0.000 0.297 68 F C 0.034 175.827 175.800 -0.012 0.000 1.114 68 F CA 1.465 59.502 58.000 0.062 0.000 1.305 68 F CB 1.559 40.632 39.000 0.121 0.000 1.086 68 F HN -0.554 7.803 8.300 0.095 0.000 0.599 69 F N -0.777 118.969 119.950 -0.340 0.000 2.374 69 F HA -0.199 3.970 4.527 -0.597 0.000 0.291 69 F C -0.129 175.522 175.800 -0.248 0.000 1.084 69 F CA 1.704 59.360 58.000 -0.573 0.000 1.413 69 F CB 1.658 40.134 39.000 -0.874 0.000 1.099 69 F HN -0.321 7.860 8.300 -0.026 0.104 0.534 70 H N -4.436 114.439 119.070 -0.325 0.000 2.451 70 H HA 0.037 4.281 4.556 -0.520 0.000 0.294 70 H C 0.841 176.029 175.328 -0.233 0.000 1.028 70 H CA 2.116 57.962 56.048 -0.338 0.000 1.349 70 H CB 0.814 30.459 29.762 -0.194 0.000 1.444 70 H HN -0.792 7.574 8.280 0.143 0.000 0.538 71 N N -1.291 117.374 118.700 -0.059 0.000 2.398 71 N HA -0.091 4.606 4.740 -0.071 0.000 0.188 71 N C -1.376 174.093 175.510 -0.069 0.000 1.122 71 N CA 0.812 53.813 53.050 -0.082 0.000 0.866 71 N CB 0.938 39.352 38.487 -0.122 0.000 0.970 71 N HN -0.285 8.067 8.380 -0.046 0.000 0.462 72 N N -1.951 116.712 118.700 -0.062 0.000 2.494 72 N HA 0.020 4.760 4.740 0.001 0.000 0.270 72 N C -2.051 173.446 175.510 -0.021 0.000 1.285 72 N CA -0.522 52.530 53.050 0.003 0.000 0.812 72 N CB 2.477 41.032 38.487 0.115 0.000 1.557 72 N HN -0.713 7.517 8.380 -0.103 0.088 0.487 73 A N 0.764 123.598 122.820 0.022 0.000 2.477 73 A HA 0.007 4.313 4.320 -0.023 0.000 0.246 73 A C 0.202 177.865 177.584 0.132 0.000 1.078 73 A CA 0.029 52.086 52.037 0.032 0.000 0.770 73 A CB 1.418 20.440 19.000 0.036 0.000 1.011 73 A HN 0.214 8.386 8.150 0.037 0.000 0.494 74 H N 5.129 124.236 119.070 0.062 0.000 2.387 74 H HA -0.429 4.351 4.556 0.373 0.000 0.299 74 H C 1.478 176.912 175.328 0.176 0.000 1.099 74 H CA 4.373 60.546 56.048 0.208 0.000 1.315 74 H CB 0.531 30.421 29.762 0.214 0.000 1.380 74 H HN 0.639 9.015 8.280 0.161 0.000 0.513 75 N N -1.646 117.030 118.700 -0.041 0.000 2.043 75 N HA -0.360 4.254 4.740 -0.210 0.000 0.193 75 N C 1.926 177.397 175.510 -0.065 0.000 1.037 75 N CA 4.592 57.581 53.050 -0.102 0.000 0.851 75 N CB -0.489 37.985 38.487 -0.022 0.000 1.027 75 N HN 0.365 8.791 8.380 0.077 0.000 0.422 76 R N -0.243 120.267 120.500 0.017 0.000 2.120 76 R HA -0.277 4.225 4.340 -0.003 -0.164 0.234 76 R C 2.444 178.798 176.300 0.090 0.000 1.123 76 R CA 2.341 58.467 56.100 0.043 0.000 0.975 76 R CB -0.666 29.681 30.300 0.078 0.000 0.866 76 R HN -0.153 8.141 8.270 0.040 0.000 0.446 77 F N 1.930 121.883 119.950 0.005 0.000 2.134 77 F HA -0.251 4.337 4.527 0.102 0.000 0.299 77 F C 1.757 177.546 175.800 -0.018 0.000 1.097 77 F CA 2.894 60.927 58.000 0.055 0.000 1.264 77 F CB -0.183 38.932 39.000 0.192 0.000 1.001 77 F HN -0.112 8.230 8.300 0.262 0.115 0.479 78 I N -0.007 120.438 120.570 -0.209 0.000 2.179 78 I HA -0.606 3.409 4.170 -0.259 0.000 0.242 78 I C 2.042 178.094 176.117 -0.108 0.000 1.088 78 I CA 4.196 65.378 61.300 -0.198 0.000 1.357 78 I CB -0.233 37.686 38.000 -0.136 0.000 1.051 78 I HN 0.013 8.139 8.210 -0.140 0.000 0.409 79 E N -0.700 119.416 120.200 -0.140 0.000 2.153 79 E HA -0.339 3.876 4.350 -0.225 0.000 0.194 79 E C 2.831 179.337 176.600 -0.158 0.000 0.988 79 E CA 3.060 59.367 56.400 -0.154 0.000 0.811 79 E CB -0.324 29.300 29.700 -0.126 0.000 0.746 79 E HN -0.460 7.822 8.360 -0.131 0.000 0.466 80 L N -1.115 119.979 121.223 -0.214 0.000 2.095 80 L HA -0.342 3.682 4.340 -0.527 0.000 0.204 80 L C 1.809 178.390 176.870 -0.482 0.000 1.080 80 L CA 2.931 57.525 54.840 -0.409 0.000 0.759 80 L CB -0.275 41.665 42.059 -0.198 0.000 0.914 80 L HN 0.057 8.073 8.230 -0.163 0.117 0.439 81 N N 0.080 118.520 118.700 -0.433 0.000 2.149 81 N HA -0.253 4.241 4.740 -0.411 0.000 0.188 81 N C 2.639 177.685 175.510 -0.773 0.000 1.019 81 N CA 2.851 55.507 53.050 -0.656 0.000 0.857 81 N CB -0.463 37.403 38.487 -1.035 0.000 0.997 81 N HN -0.158 7.869 8.380 -0.453 0.082 0.426 82 F N -0.290 119.271 119.950 -0.648 0.000 2.075 82 F HA -0.355 3.954 4.527 -0.363 0.000 0.297 82 F C 1.329 177.022 175.800 -0.179 0.000 1.113 82 F CA 4.382 62.168 58.000 -0.356 0.000 1.218 82 F CB -0.006 38.875 39.000 -0.198 0.000 0.984 82 F HN -0.040 8.183 8.300 -0.109 0.012 0.472 83 K N -2.546 117.866 120.400 0.019 0.000 2.217 83 K HA -0.319 4.204 4.320 0.294 -0.026 0.202 83 K C 2.798 179.468 176.600 0.118 0.000 1.051 83 K CA 2.902 59.267 56.287 0.130 0.000 0.952 83 K CB -0.509 32.027 32.500 0.059 0.000 0.736 83 K HN -0.659 7.556 8.250 -0.058 0.000 0.453 84 H N -0.463 118.572 119.070 -0.058 0.000 2.415 84 H HA -0.079 4.548 4.556 -0.086 -0.123 0.297 84 H C 0.964 176.199 175.328 -0.154 0.000 1.048 84 H CA 2.083 58.046 56.048 -0.141 0.000 1.365 84 H CB 0.992 30.590 29.762 -0.273 0.000 1.421 84 H HN -0.274 7.843 8.280 -0.222 0.030 0.533 85 L N -5.184 116.001 121.223 -0.063 0.000 2.500 85 L HA -0.025 4.326 4.340 0.019 0.000 0.219 85 L C 0.494 177.445 176.870 0.136 0.000 1.057 85 L CA 0.697 55.535 54.840 -0.003 0.000 0.854 85 L CB 1.291 43.281 42.059 -0.115 0.000 1.078 85 L HN -0.520 7.622 8.230 -0.148 0.000 0.480 86 L N -6.723 114.546 121.223 0.077 0.000 2.425 86 L HA 0.119 4.652 4.340 0.321 0.000 0.215 86 L C 0.349 177.294 176.870 0.126 0.000 1.065 86 L CA 0.221 55.161 54.840 0.166 0.000 0.842 86 L CB 1.666 43.777 42.059 0.087 0.000 1.033 86 L HN -0.292 7.926 8.230 -0.020 0.000 0.474 87 G N -4.036 104.824 108.800 0.101 0.000 2.131 87 G HA2 -0.412 3.896 3.960 0.279 0.000 0.223 87 G HA3 -0.412 3.501 3.960 -0.077 0.000 0.223 87 G C -0.908 173.972 174.900 -0.034 0.000 0.990 87 G CA 0.114 45.244 45.100 0.050 0.000 0.671 87 G HN 0.056 8.411 8.290 0.109 0.000 0.521 88 R N -1.127 119.454 120.500 0.135 0.000 2.950 88 R HA 0.240 4.624 4.340 0.072 0.000 0.253 88 R C -2.642 173.784 176.300 0.210 0.000 1.168 88 R CA -1.940 54.253 56.100 0.156 0.000 1.014 88 R CB 3.142 33.554 30.300 0.187 0.000 1.228 88 R HN -0.725 7.653 8.270 0.181 0.000 0.487 89 A N -0.074 122.829 122.820 0.138 0.000 2.319 89 A HA 0.471 4.780 4.320 -0.019 0.000 0.310 89 A C -1.757 175.758 177.584 -0.115 0.000 1.152 89 A CA -3.139 48.913 52.037 0.026 0.000 0.783 89 A CB 1.374 20.417 19.000 0.071 0.000 1.184 89 A HN 0.277 8.513 8.150 0.143 0.000 0.474 90 P HA 0.153 4.183 4.420 -0.650 0.000 0.231 90 P C -1.633 175.444 177.300 -0.372 0.000 1.811 90 P CA -0.789 61.873 63.100 -0.730 0.000 1.051 90 P CB -1.795 29.023 31.700 -1.469 0.000 1.951 91 Y N -1.452 118.730 120.300 -0.197 0.000 2.497 91 Y HA -0.251 4.230 4.550 -0.114 0.000 0.292 91 Y C -0.630 175.216 175.900 -0.091 0.000 1.137 91 Y CA -0.038 57.992 58.100 -0.116 0.000 1.285 91 Y CB -0.593 37.824 38.460 -0.071 0.000 0.991 91 Y HN -0.694 7.563 8.280 0.041 0.048 0.556 92 D N -0.130 119.895 120.400 -0.625 0.000 2.317 92 D HA 0.020 4.499 4.640 -0.268 0.000 0.252 92 D C 0.476 176.651 176.300 -0.208 0.000 1.174 92 D CA 0.460 54.219 54.000 -0.400 0.000 0.866 92 D CB 0.650 41.171 40.800 -0.465 0.000 1.127 92 D HN -0.319 7.485 8.370 -0.862 0.049 0.467 93 Q N 4.336 124.071 119.800 -0.108 0.000 2.224 93 Q HA -0.380 3.920 4.340 -0.066 0.000 0.203 93 Q C 2.033 178.011 176.000 -0.037 0.000 0.970 93 Q CA 3.133 58.901 55.803 -0.058 0.000 0.865 93 Q CB 0.143 28.867 28.738 -0.023 0.000 0.922 93 Q HN 0.672 8.892 8.270 -0.084 0.000 0.445 94 A N -0.306 122.487 122.820 -0.044 0.000 1.930 94 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 94 A C 1.714 179.297 177.584 -0.001 0.000 1.175 94 A CA 2.745 54.770 52.037 -0.019 0.000 0.627 94 A CB -0.914 18.071 19.000 -0.026 0.000 0.815 94 A HN 0.162 8.257 8.150 -0.063 0.017 0.443 95 E N -1.083 119.099 120.200 -0.029 0.000 2.046 95 E HA -0.251 4.168 4.350 0.116 0.000 0.190 95 E C 2.136 178.821 176.600 0.142 0.000 0.982 95 E CA 2.661 59.091 56.400 0.050 0.000 0.800 95 E CB -0.431 29.222 29.700 -0.078 0.000 0.756 95 E HN 0.192 8.384 8.360 -0.091 0.113 0.449 96 V N 0.037 119.952 119.914 0.002 0.000 2.307 96 V HA -0.560 3.590 4.120 0.051 0.000 0.245 96 V C 1.900 178.051 176.094 0.096 0.000 1.045 96 V CA 4.224 66.537 62.300 0.021 0.000 1.024 96 V CB -0.181 31.600 31.823 -0.069 0.000 0.651 96 V HN -0.319 7.826 8.190 -0.075 0.000 0.449 97 A N -0.996 121.867 122.820 0.071 0.000 1.972 97 A HA -0.432 3.955 4.320 0.112 0.000 0.219 97 A C 1.374 179.019 177.584 0.101 0.000 1.169 97 A CA 2.922 55.013 52.037 0.090 0.000 0.635 97 A CB -0.952 18.084 19.000 0.060 0.000 0.810 97 A HN 0.019 8.191 8.150 0.037 0.000 0.446 98 A N -1.405 121.462 122.820 0.079 0.000 1.877 98 A HA -0.325 3.999 4.320 0.007 0.000 0.216 98 A C 2.117 179.678 177.584 -0.037 0.000 1.186 98 A CA 3.004 55.046 52.037 0.009 0.000 0.620 98 A CB -0.875 18.105 19.000 -0.034 0.000 0.822 98 A HN -0.385 7.815 8.150 0.083 0.000 0.443 99 H N -2.187 116.935 119.070 0.087 0.000 2.428 99 H HA -0.177 4.401 4.556 0.037 0.000 0.296 99 H C 2.417 177.838 175.328 0.154 0.000 1.062 99 H CA 3.738 59.844 56.048 0.097 0.000 1.350 99 H CB 0.364 30.229 29.762 0.171 0.000 1.403 99 H HN -0.605 7.838 8.280 0.271 0.000 0.533 100 A N -0.750 122.223 122.820 0.254 0.000 1.902 100 A HA -0.295 4.267 4.320 0.402 0.000 0.217 100 A C 1.605 179.381 177.584 0.320 0.000 1.181 100 A CA 3.198 55.425 52.037 0.317 0.000 0.623 100 A CB -0.893 18.290 19.000 0.306 0.000 0.818 100 A HN 0.306 8.592 8.150 0.227 0.000 0.443 101 A N -2.279 120.690 122.820 0.248 0.000 1.930 101 A HA -0.336 4.162 4.320 0.297 0.000 0.217 101 A C 1.958 179.659 177.584 0.195 0.000 1.175 101 A CA 2.949 55.120 52.037 0.223 0.000 0.627 101 A CB -0.666 18.418 19.000 0.140 0.000 0.815 101 A HN -0.110 8.157 8.150 0.195 0.000 0.443 102 T N 2.400 117.039 114.554 0.140 0.000 2.746 102 T HA -0.361 4.093 4.350 0.173 0.000 0.267 102 T C 1.625 176.420 174.700 0.159 0.000 1.039 102 T CA 5.678 67.849 62.100 0.119 0.000 1.142 102 T CB -0.112 68.734 68.868 -0.035 0.000 0.866 102 T HN -0.451 7.850 8.240 0.102 0.000 0.444 103 Y N 2.465 122.785 120.300 0.032 0.000 2.165 103 Y HA -0.445 4.284 4.550 0.003 -0.178 0.286 103 Y C 1.398 177.234 175.900 -0.105 0.000 1.155 103 Y CA 3.580 61.657 58.100 -0.038 0.000 1.164 103 Y CB 0.143 38.587 38.460 -0.026 0.000 0.978 103 Y HN -0.216 8.242 8.280 0.297 0.000 0.513 104 H N -4.024 115.192 119.070 0.244 0.000 2.372 104 H HA -0.114 4.488 4.556 0.075 0.000 0.301 104 H C 2.055 177.399 175.328 0.027 0.000 1.065 104 H CA 2.692 58.809 56.048 0.116 0.000 1.364 104 H CB 0.311 30.156 29.762 0.139 0.000 1.406 104 H HN -0.429 7.954 8.280 0.171 0.000 0.521 105 S N -3.034 112.751 115.700 0.142 0.000 2.406 105 S HA -0.117 4.340 4.470 -0.022 0.000 0.224 105 S C 1.180 175.673 174.600 -0.179 0.000 1.030 105 S CA 1.683 59.876 58.200 -0.012 0.000 0.958 105 S CB 0.800 64.002 63.200 0.003 0.000 0.811 105 S HN -0.228 8.196 8.310 0.190 0.000 0.489 106 H N -1.479 117.589 119.070 -0.004 0.000 2.827 106 H HA 0.246 4.787 4.556 -0.024 0.000 0.269 106 H C -0.468 174.823 175.328 -0.062 0.000 1.031 106 H CA 0.201 56.230 56.048 -0.031 0.000 1.202 106 H CB 2.112 31.852 29.762 -0.037 0.000 1.511 106 H HN -0.405 7.970 8.280 0.158 0.000 0.517 107 G N -0.956 107.833 108.800 -0.020 0.000 2.661 107 G HA2 -0.270 3.617 3.960 -0.215 0.000 0.685 107 G HA3 -0.270 3.641 3.960 -0.081 0.000 0.685 107 G C -1.143 173.599 174.900 -0.263 0.000 1.298 107 G CA -0.639 44.374 45.100 -0.145 0.000 0.855 107 G HN -0.846 7.439 8.290 -0.008 0.000 0.560 108 Y N 2.622 122.590 120.300 -0.553 0.000 2.151 108 Y HA -0.517 3.502 4.550 -0.885 0.000 0.284 108 Y C 0.567 176.398 175.900 -0.115 0.000 1.166 108 Y CA 4.390 62.185 58.100 -0.508 0.000 1.163 108 Y CB 0.210 38.442 38.460 -0.380 0.000 0.974 108 Y HN 0.360 8.466 8.280 -0.289 0.000 0.511 109 D N -1.602 118.834 120.400 0.059 0.000 2.104 109 D HA -0.473 4.205 4.640 0.063 0.000 0.194 109 D C 1.687 177.959 176.300 -0.047 0.000 0.994 109 D CA 4.636 58.656 54.000 0.032 0.000 0.830 109 D CB -0.876 39.956 40.800 0.053 0.000 0.959 109 D HN 0.318 8.748 8.370 0.099 0.000 0.452 110 A N -2.038 120.754 122.820 -0.046 0.000 1.933 110 A HA -0.360 3.908 4.320 -0.088 0.000 0.218 110 A C 1.651 179.172 177.584 -0.105 0.000 1.175 110 A CA 2.858 54.852 52.037 -0.072 0.000 0.628 110 A CB -0.554 18.428 19.000 -0.031 0.000 0.814 110 A HN -0.351 7.781 8.150 -0.029 0.000 0.444 111 D N -0.900 119.468 120.400 -0.054 0.000 2.084 111 D HA -0.282 4.324 4.640 -0.056 0.000 0.194 111 D C 2.115 178.374 176.300 -0.069 0.000 0.990 111 D CA 3.158 57.159 54.000 0.002 0.000 0.826 111 D CB 0.042 41.008 40.800 0.275 0.000 0.971 111 D HN -0.800 7.541 8.370 -0.048 0.000 0.453 112 I N -1.516 119.045 120.570 -0.014 0.000 2.208 112 I HA -0.508 3.869 4.170 0.345 0.000 0.245 112 I C 2.061 178.161 176.117 -0.028 0.000 1.097 112 I CA 2.825 64.159 61.300 0.057 0.000 1.363 112 I CB -0.952 36.985 38.000 -0.105 0.000 1.051 112 I HN -0.528 7.624 8.210 -0.096 0.000 0.413 113 N N -0.458 118.174 118.700 -0.113 0.000 2.223 113 N HA -0.336 4.312 4.740 -0.152 0.000 0.185 113 N C 2.304 177.687 175.510 -0.212 0.000 1.016 113 N CA 3.144 56.104 53.050 -0.150 0.000 0.863 113 N CB -0.214 38.200 38.487 -0.122 0.000 0.983 113 N HN 0.022 8.339 8.380 -0.105 0.000 0.429 114 S N 0.062 115.587 115.700 -0.292 0.000 2.399 114 S HA -0.233 4.071 4.470 -0.276 0.000 0.231 114 S C 0.954 175.304 174.600 -0.416 0.000 1.022 114 S CA 2.484 60.460 58.200 -0.373 0.000 0.983 114 S CB -0.196 62.730 63.200 -0.456 0.000 0.803 114 S HN -0.347 7.670 8.310 -0.278 0.125 0.480 115 Y N -2.138 118.045 120.300 -0.195 0.000 2.243 115 Y HA -0.190 4.205 4.550 -0.259 0.000 0.293 115 Y C 1.931 177.593 175.900 -0.397 0.000 1.124 115 Y CA 2.521 60.450 58.100 -0.284 0.000 1.159 115 Y CB -0.049 38.208 38.460 -0.339 0.000 1.008 115 Y HN -0.805 7.067 8.280 -0.483 0.118 0.527 116 I N -1.546 118.787 120.570 -0.395 0.000 2.286 116 I HA -0.391 2.669 4.170 -1.851 0.000 0.245 116 I C 1.051 176.872 176.117 -0.494 0.000 1.104 116 I CA 1.921 62.719 61.300 -0.837 0.000 1.397 116 I CB -1.040 36.644 38.000 -0.527 0.000 1.072 116 I HN -0.792 7.264 8.210 -0.256 0.000 0.417 117 D N -4.992 115.261 120.400 -0.246 0.000 2.340 117 D HA 0.033 4.626 4.640 -0.078 0.000 0.220 117 D C -0.526 175.734 176.300 -0.068 0.000 1.039 117 D CA 0.872 54.801 54.000 -0.119 0.000 0.866 117 D CB 0.383 41.117 40.800 -0.110 0.000 0.913 117 D HN -0.361 7.862 8.370 -0.245 0.000 0.523 118 S N -0.755 114.906 115.700 -0.064 0.000 2.576 118 S HA -0.003 4.443 4.470 -0.041 0.000 0.276 118 S C 0.887 175.515 174.600 0.046 0.000 1.339 118 S CA -0.228 57.963 58.200 -0.015 0.000 1.039 118 S CB 2.691 65.884 63.200 -0.011 0.000 0.902 118 S HN -0.910 7.257 8.310 -0.113 0.075 0.516 119 A N 3.239 126.072 122.820 0.021 0.000 2.067 119 A HA -0.272 4.063 4.320 0.026 0.000 0.219 119 A C 1.099 178.692 177.584 0.014 0.000 1.158 119 A CA 2.583 54.631 52.037 0.019 0.000 0.661 119 A CB -0.296 18.704 19.000 -0.000 0.000 0.801 119 A HN 0.492 8.643 8.150 0.002 0.000 0.452 120 E N -3.116 117.099 120.200 0.025 0.000 2.107 120 E HA -0.338 3.978 4.350 -0.057 0.000 0.191 120 E C 0.892 177.480 176.600 -0.020 0.000 0.982 120 E CA 2.014 58.408 56.400 -0.009 0.000 0.809 120 E CB -0.647 29.063 29.700 0.017 0.000 0.756 120 E HN -0.228 8.124 8.360 0.037 0.030 0.459 121 Y N 1.324 121.619 120.300 -0.009 0.000 2.153 121 Y HA -0.189 4.513 4.550 0.253 0.000 0.289 121 Y C 0.447 176.392 175.900 0.076 0.000 1.127 121 Y CA 2.728 60.904 58.100 0.128 0.000 1.131 121 Y CB 0.875 39.422 38.460 0.146 0.000 0.995 121 Y HN -0.970 7.446 8.280 0.228 0.000 0.505 122 T N -1.181 113.554 114.554 0.302 0.000 2.795 122 T HA -0.227 4.250 4.350 0.212 0.000 0.314 122 T C 0.874 175.579 174.700 0.008 0.000 1.069 122 T CA 2.405 64.602 62.100 0.162 0.000 1.071 122 T CB 0.213 69.158 68.868 0.129 0.000 0.988 122 T HN -0.354 8.086 8.240 0.333 0.000 0.543 123 E N 1.589 121.787 120.200 -0.004 0.000 4.277 123 E HA -0.446 3.889 4.350 -0.025 0.000 0.189 123 E C 0.733 177.259 176.600 -0.123 0.000 1.264 123 E CA 2.498 58.867 56.400 -0.052 0.000 2.321 123 E CB -1.315 28.349 29.700 -0.059 0.000 1.841 123 E HN 0.593 8.973 8.360 0.033 0.000 0.373 124 S N -0.042 115.502 115.700 -0.260 0.000 2.383 124 S HA -0.166 4.115 4.470 -0.315 0.000 0.227 124 S C 1.080 175.354 174.600 -0.543 0.000 1.026 124 S CA 2.512 60.428 58.200 -0.474 0.000 0.981 124 S CB 0.448 63.191 63.200 -0.761 0.000 0.818 124 S HN -0.036 8.060 8.310 -0.247 0.066 0.472 125 F N -2.500 117.339 119.950 -0.185 0.000 2.724 125 F HA 0.128 4.569 4.527 -0.143 0.000 0.306 125 F C -0.385 175.353 175.800 -0.104 0.000 1.100 125 F CA -0.872 57.000 58.000 -0.214 0.000 1.255 125 F CB 1.428 40.127 39.000 -0.502 0.000 1.072 125 F HN -0.568 7.512 8.300 -0.367 0.000 0.589 126 G N 0.585 109.429 108.800 0.074 0.000 2.668 126 G HA2 -0.535 3.473 3.960 0.080 0.000 0.266 126 G HA3 -0.535 3.466 3.960 0.067 0.000 0.266 126 G C -1.283 173.702 174.900 0.141 0.000 1.328 126 G CA 0.545 45.699 45.100 0.091 0.000 0.911 126 G HN -0.624 7.588 8.290 0.012 0.086 0.567 127 D N -0.533 119.942 120.400 0.125 0.000 2.323 127 D HA -0.159 4.583 4.640 0.170 0.000 0.209 127 D C 0.768 177.162 176.300 0.157 0.000 0.973 127 D CA 2.800 56.887 54.000 0.145 0.000 0.874 127 D CB 0.571 41.444 40.800 0.121 0.000 0.930 127 D HN 0.302 8.732 8.370 0.099 0.000 0.521 128 N N -1.864 116.919 118.700 0.138 0.000 2.407 128 N HA 0.125 5.002 4.740 0.228 0.000 0.182 128 N C -0.519 175.072 175.510 0.136 0.000 1.079 128 N CA 1.576 54.721 53.050 0.159 0.000 0.882 128 N CB 1.823 40.373 38.487 0.105 0.000 1.106 128 N HN -0.098 8.300 8.380 0.113 0.049 0.461 129 V N 0.679 120.658 119.914 0.109 0.000 2.481 129 V HA 0.278 4.643 4.120 0.081 -0.197 0.286 129 V C -0.707 175.437 176.094 0.082 0.000 1.042 129 V CA -0.407 61.955 62.300 0.102 0.000 0.928 129 V CB 1.424 33.323 31.823 0.127 0.000 0.986 129 V HN -0.766 7.491 8.190 0.111 0.000 0.462 130 V N 7.085 127.029 119.914 0.050 0.000 2.555 130 V HA 0.033 4.135 4.120 -0.031 0.000 0.286 130 V C -1.724 174.261 176.094 -0.182 0.000 1.044 130 V CA -1.650 60.634 62.300 -0.026 0.000 1.026 130 V CB -0.289 31.534 31.823 0.001 0.000 0.981 130 V HN -0.029 8.197 8.190 0.060 0.000 0.480 131 P HA 0.027 2.787 4.420 -2.768 0.000 0.268 131 P C -1.892 175.077 177.300 -0.552 0.000 1.205 131 P CA -0.221 62.075 63.100 -1.339 0.000 0.771 131 P CB 0.852 31.828 31.700 -1.206 0.000 0.858 132 Y N -4.565 115.430 120.300 -0.508 0.000 2.553 132 Y HA 0.183 4.827 4.550 -0.049 -0.123 0.347 132 Y C -2.042 173.886 175.900 0.047 0.000 1.019 132 Y CA -3.555 54.492 58.100 -0.089 0.000 1.032 132 Y CB 1.900 40.378 38.460 0.029 0.000 1.284 132 Y HN -0.625 6.831 8.280 -1.373 0.000 0.466 133 F N 2.687 122.726 119.950 0.149 0.000 2.529 133 F HA -0.042 4.520 4.527 0.057 0.000 0.365 133 F C 0.227 176.167 175.800 0.233 0.000 1.102 133 F CA 0.199 58.276 58.000 0.128 0.000 1.271 133 F CB 1.446 40.514 39.000 0.114 0.000 1.120 133 F HN -0.220 8.538 8.300 0.431 -0.199 0.579 134 R N 8.719 128.859 120.500 -0.601 0.000 2.413 134 R HA -0.149 4.201 4.340 0.017 0.000 0.333 134 R C 0.321 176.427 176.300 -0.323 0.000 1.074 134 R CA 0.246 56.138 56.100 -0.347 0.000 0.982 134 R CB -2.536 27.546 30.300 -0.363 0.000 0.981 134 R HN -0.029 7.706 8.270 -0.891 0.000 0.452 135 G N 1.606 110.432 108.800 0.044 0.000 2.260 135 G HA2 -0.156 3.859 3.960 0.093 0.000 0.179 135 G HA3 -0.156 3.883 3.960 0.132 0.000 0.179 135 G C -1.131 173.897 174.900 0.213 0.000 1.002 135 G CA -0.445 44.729 45.100 0.124 0.000 0.677 135 G HN -0.095 8.299 8.290 0.173 0.000 0.486 136 L N 1.693 123.088 121.223 0.286 0.000 2.376 136 L HA 0.227 4.678 4.340 0.185 0.000 0.275 136 L C -1.728 175.231 176.870 0.148 0.000 0.987 136 L CA -0.369 54.619 54.840 0.248 0.000 0.828 136 L CB 1.180 43.438 42.059 0.332 0.000 1.249 136 L HN -0.221 8.209 8.230 0.333 0.000 0.409 137 E N 4.417 124.661 120.200 0.073 0.000 2.522 137 E HA 0.062 4.427 4.350 0.025 0.000 0.315 137 E C -1.666 174.980 176.600 0.076 0.000 0.917 137 E CA 0.526 56.923 56.400 -0.005 0.000 0.796 137 E CB 2.173 31.739 29.700 -0.223 0.000 1.323 137 E HN 0.053 8.473 8.360 0.101 0.000 0.397 138 H N 6.849 125.881 119.070 -0.064 0.000 2.985 138 H HA 0.158 4.655 4.556 -0.100 0.000 0.246 138 H C -1.515 173.539 175.328 -0.456 0.000 1.181 138 H CA 0.128 56.062 56.048 -0.190 0.000 0.972 138 H CB 0.740 30.379 29.762 -0.204 0.000 2.016 138 H HN 0.290 8.637 8.280 0.112 0.000 0.672 139 H N 0.979 120.059 119.070 0.016 0.000 2.538 139 H HA 0.268 4.736 4.556 -0.147 0.000 0.239 139 H C -1.625 173.750 175.328 0.077 0.000 1.401 139 H CA -0.326 55.718 56.048 -0.007 0.000 1.499 139 H CB 0.744 30.561 29.762 0.092 0.000 1.624 139 H HN -0.491 8.010 8.280 0.041 -0.196 0.524 140 H N 1.184 120.324 119.070 0.115 0.000 2.819 140 H HA 0.249 5.148 4.556 0.115 -0.274 0.303 140 H C -0.539 174.879 175.328 0.150 0.000 1.058 140 H CA -1.187 54.924 56.048 0.105 0.000 1.471 140 H CB 0.059 29.823 29.762 0.002 0.000 1.480 140 H HN -0.306 7.780 8.280 -0.324 0.000 0.517 141 H N 5.645 124.806 119.070 0.152 0.000 2.505 141 H HA 0.084 4.741 4.556 0.168 0.000 0.338 141 H C -0.904 174.529 175.328 0.175 0.000 1.057 141 H CA -0.806 55.334 56.048 0.152 0.000 1.202 141 H CB 2.040 31.865 29.762 0.105 0.000 1.466 141 H HN -0.198 8.311 8.280 0.382 0.000 0.499 142 H N 3.032 122.217 119.070 0.191 0.000 2.422 142 H HA -0.281 4.353 4.556 0.129 0.000 0.298 142 H C -0.706 174.743 175.328 0.201 0.000 1.098 142 H CA 1.958 58.098 56.048 0.153 0.000 1.315 142 H CB 0.753 30.578 29.762 0.106 0.000 1.382 142 H HN 0.294 8.768 8.280 0.324 0.000 0.523 143 H N 0.000 119.185 119.070 0.191 0.000 2.539 143 H HA 0.000 4.599 4.556 0.071 0.000 0.296 143 H CA 0.000 56.118 56.048 0.117 0.000 1.023 143 H CB 0.000 29.833 29.762 0.119 0.000 1.292 143 H HN 0.000 8.470 8.280 0.359 0.025 0.496