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 1hj9_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAGL EGGDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcAKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 16 I C 0.000 176.094 176.117 -0.037 0.000 1.063 16 I CA 0.000 61.279 61.300 -0.036 0.000 1.566 16 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 17 V N 5.949 125.854 119.914 -0.016 0.000 2.427 17 V HA 0.183 4.426 4.120 -0.023 -0.136 0.286 17 V C 0.796 176.893 176.094 0.006 0.000 1.034 17 V CA -1.624 60.669 62.300 -0.012 0.000 0.893 17 V CB 0.660 32.479 31.823 -0.006 0.000 0.982 17 V HN 0.692 8.881 8.190 -0.003 0.000 0.452 18 G N 6.828 115.634 108.800 0.009 0.000 2.143 18 G HA2 -0.369 3.783 3.960 0.028 0.000 0.248 18 G HA3 -0.369 3.606 3.960 0.026 0.000 0.248 18 G C -0.805 174.126 174.900 0.053 0.000 0.991 18 G CA 0.475 45.591 45.100 0.028 0.000 0.689 18 G HN 0.821 9.112 8.290 0.002 0.000 0.522 19 G N -0.775 108.052 108.800 0.045 0.000 2.782 19 G HA2 0.449 4.548 3.960 -0.001 0.000 0.201 19 G HA3 0.449 4.507 3.960 0.163 0.000 0.201 19 G C -1.972 173.021 174.900 0.154 0.000 1.374 19 G CA -1.355 43.796 45.100 0.086 0.000 1.039 19 G HN -0.420 7.838 8.290 0.016 0.042 0.576 20 Y N -6.092 114.187 120.300 -0.036 0.000 2.588 20 Y HA 0.364 4.897 4.550 -0.028 0.000 0.343 20 Y C -1.598 174.273 175.900 -0.049 0.000 1.065 20 Y CA -2.624 55.455 58.100 -0.035 0.000 1.038 20 Y CB 0.974 39.417 38.460 -0.029 0.000 1.297 20 Y HN 0.216 8.373 8.280 -0.206 0.000 0.467 21 T N 3.215 117.788 114.554 0.032 0.000 2.799 21 T HA 0.033 4.300 4.350 -0.140 0.000 0.296 21 T C 0.039 174.704 174.700 -0.059 0.000 0.947 21 T CA 1.507 63.572 62.100 -0.057 0.000 1.141 21 T CB 0.083 68.959 68.868 0.014 0.000 0.891 21 T HN 0.118 8.435 8.240 0.130 0.000 0.533 22 c N 5.979 124.444 118.600 -0.225 0.000 2.432 22 c HA -0.171 4.272 4.570 -0.212 0.000 0.277 22 c C 0.227 174.314 174.090 -0.005 0.000 1.249 22 c CA 1.303 57.526 56.329 -0.177 0.000 1.725 22 c CB -0.073 42.284 42.510 -0.256 0.000 2.028 22 c HN 0.315 8.381 8.230 -0.273 0.000 0.477 23 G N -2.207 106.579 108.800 -0.023 0.000 2.906 23 G HA2 -0.257 3.715 3.960 0.020 0.000 0.686 23 G HA3 -0.257 3.710 3.960 0.013 0.000 0.686 23 G C -1.919 172.973 174.900 -0.013 0.000 1.170 23 G CA -0.737 44.366 45.100 0.004 0.000 0.775 23 G HN -0.470 7.790 8.290 -0.049 0.000 0.630 24 A N 4.832 127.654 122.820 0.004 0.000 2.548 24 A HA -0.209 4.280 4.320 0.015 -0.160 0.247 24 A C -0.166 177.418 177.584 0.001 0.000 1.067 24 A CA 1.154 53.198 52.037 0.011 0.000 0.757 24 A CB -0.132 18.883 19.000 0.025 0.000 0.996 24 A HN 0.293 8.450 8.150 0.011 0.000 0.504 25 N N -1.824 116.872 118.700 -0.006 0.000 2.753 25 N HA -0.325 4.402 4.740 -0.021 0.000 0.251 25 N C 0.676 176.164 175.510 -0.037 0.000 1.097 25 N CA 1.595 54.636 53.050 -0.015 0.000 0.786 25 N CB -1.277 37.214 38.487 0.007 0.000 1.137 25 N HN 0.444 8.822 8.380 -0.002 0.000 0.566 26 T N -2.952 111.572 114.554 -0.051 0.000 3.118 26 T HA -0.078 4.259 4.350 -0.021 0.000 0.260 26 T C -0.240 174.403 174.700 -0.096 0.000 1.139 26 T CA 2.454 64.527 62.100 -0.045 0.000 1.085 26 T CB 0.159 69.017 68.868 -0.017 0.000 0.934 26 T HN -0.364 7.778 8.240 -0.052 0.066 0.518 27 V N 3.006 122.798 119.914 -0.203 0.000 2.320 27 V HA 0.424 4.267 4.120 -0.461 0.000 0.257 27 V C -1.567 174.208 176.094 -0.532 0.000 0.996 27 V CA -3.733 58.288 62.300 -0.464 0.000 0.928 27 V CB -0.309 31.214 31.823 -0.499 0.000 1.169 27 V HN -0.359 7.657 8.190 -0.179 0.067 0.475 28 P HA 0.191 4.555 4.420 -0.093 0.000 0.241 28 P C 0.012 177.280 177.300 -0.053 0.000 1.191 28 P CA 1.236 64.268 63.100 -0.113 0.000 0.771 28 P CB -0.126 31.578 31.700 0.006 0.000 0.929 29 Y N -5.093 115.232 120.300 0.041 0.000 2.482 29 Y HA 0.435 5.159 4.550 0.057 -0.141 0.270 29 Y C -0.452 175.486 175.900 0.062 0.000 1.152 29 Y CA -3.054 55.076 58.100 0.051 0.000 1.292 29 Y CB -1.244 37.242 38.460 0.043 0.000 1.070 29 Y HN -0.422 7.433 8.280 -0.614 0.057 0.528 30 Q N 2.727 122.381 119.800 -0.243 0.000 2.297 30 Q HA 0.112 4.619 4.340 0.050 -0.137 0.267 30 Q C -0.412 175.666 176.000 0.131 0.000 1.006 30 Q CA 0.227 55.995 55.803 -0.057 0.000 0.896 30 Q CB 0.809 29.407 28.738 -0.235 0.000 1.186 30 Q HN -0.655 7.256 8.270 -0.517 0.049 0.392 31 V N 0.986 121.020 119.914 0.199 0.000 2.919 31 V HA 0.711 5.076 4.120 0.218 -0.113 0.316 31 V C -1.799 174.471 176.094 0.293 0.000 1.077 31 V CA -3.181 59.242 62.300 0.206 0.000 0.977 31 V CB 3.042 34.932 31.823 0.112 0.000 1.039 31 V HN 0.006 8.306 8.190 0.184 0.000 0.441 32 S N 1.780 117.553 115.700 0.122 0.000 2.451 32 S HA 0.489 5.175 4.470 0.161 -0.119 0.301 32 S C -0.835 173.657 174.600 -0.180 0.000 1.116 32 S CA -1.877 56.315 58.200 -0.013 0.000 1.093 32 S CB 1.284 64.279 63.200 -0.342 0.000 1.017 32 S HN -0.143 8.202 8.310 0.059 0.000 0.482 33 L N 6.974 127.964 121.223 -0.388 0.000 2.276 33 L HA 0.553 4.810 4.340 -0.358 -0.132 0.286 33 L C -1.101 175.351 176.870 -0.698 0.000 1.061 33 L CA -0.812 53.671 54.840 -0.596 0.000 0.807 33 L CB 0.767 42.275 42.059 -0.919 0.000 1.177 33 L HN 0.392 8.368 8.230 -0.422 0.000 0.429 38 G N -0.287 108.292 108.800 -0.367 0.000 2.195 38 G HA2 -0.197 3.711 3.960 -0.087 0.000 0.224 38 G HA3 -0.197 3.698 3.960 -0.109 0.000 0.224 38 G C -1.548 173.336 174.900 -0.026 0.000 0.990 38 G CA -0.183 44.816 45.100 -0.168 0.000 0.639 38 G HN 0.232 8.340 8.290 -0.304 0.000 0.514 39 Y N -7.419 112.860 120.300 -0.034 0.000 2.620 39 Y HA 0.123 4.643 4.550 -0.049 0.000 0.331 39 Y C -2.410 173.501 175.900 0.018 0.000 1.173 39 Y CA -2.540 55.546 58.100 -0.024 0.000 1.076 39 Y CB 1.085 39.529 38.460 -0.026 0.000 1.336 39 Y HN -0.885 7.064 8.280 -0.562 -0.007 0.459 40 H N 3.523 122.609 119.070 0.026 0.000 2.886 40 H HA -0.053 4.545 4.556 -0.200 -0.162 0.329 40 H C -0.492 174.931 175.328 0.159 0.000 1.044 40 H CA 0.310 56.316 56.048 -0.070 0.000 1.456 40 H CB 0.454 30.115 29.762 -0.169 0.000 1.464 40 H HN 0.184 8.582 8.280 0.196 0.000 0.573 41 F N 1.965 121.522 119.950 -0.654 0.000 2.876 41 F HA 0.314 4.746 4.527 -0.159 0.000 0.344 41 F C -1.529 174.030 175.800 -0.401 0.000 1.029 41 F CA -0.707 57.088 58.000 -0.342 0.000 1.154 41 F CB 1.622 40.570 39.000 -0.087 0.000 1.040 41 F HN -0.002 7.640 8.300 -1.097 0.000 0.576 42 c N -1.324 116.584 118.600 -1.153 0.000 3.312 42 c HA 0.312 4.802 4.570 -0.220 -0.052 0.332 42 c C -1.506 172.382 174.090 -0.338 0.000 1.340 42 c CA -0.092 55.912 56.329 -0.542 0.000 1.265 42 c CB 3.969 46.206 42.510 -0.454 0.000 1.563 42 c HN -0.825 6.444 8.230 -1.603 0.000 0.471 43 G N -0.700 108.105 108.800 0.007 0.000 2.535 43 G HA2 0.713 4.792 3.960 0.198 0.000 0.303 43 G HA3 0.713 4.958 3.960 0.215 -0.156 0.303 43 G C -2.095 172.825 174.900 0.033 0.000 1.237 43 G CA -1.364 43.813 45.100 0.130 0.000 0.986 43 G HN 0.448 8.759 8.290 0.036 0.000 0.494 44 G N -3.692 105.165 108.800 0.094 0.000 2.550 44 G HA2 0.324 4.323 3.960 0.065 0.000 0.293 44 G HA3 0.324 4.619 3.960 0.080 -0.287 0.293 44 G C -2.614 172.373 174.900 0.145 0.000 1.402 44 G CA 0.268 45.421 45.100 0.089 0.000 0.784 44 G HN -0.623 7.753 8.290 0.144 0.000 0.482 45 S N -0.943 114.850 115.700 0.155 0.000 2.561 45 S HA 0.773 5.598 4.470 0.272 -0.193 0.303 45 S C -1.387 173.320 174.600 0.179 0.000 1.110 45 S CA -0.225 58.100 58.200 0.209 0.000 1.034 45 S CB 3.027 66.338 63.200 0.184 0.000 1.010 45 S HN 0.138 8.528 8.310 0.133 0.000 0.482 46 L N 6.128 127.473 121.223 0.203 0.000 2.369 46 L HA 0.215 4.777 4.340 0.156 -0.128 0.279 46 L C -0.242 176.716 176.870 0.147 0.000 1.108 46 L CA 0.008 54.949 54.840 0.168 0.000 0.852 46 L CB 1.113 43.269 42.059 0.160 0.000 1.169 46 L HN 0.299 8.678 8.230 0.249 0.000 0.452 47 I N 0.500 121.153 120.570 0.139 0.000 4.070 47 I HA 0.429 4.790 4.170 0.071 -0.148 0.328 47 I C -1.021 175.157 176.117 0.101 0.000 1.298 47 I CA -0.414 60.944 61.300 0.098 0.000 1.173 47 I CB 0.797 38.843 38.000 0.075 0.000 1.051 47 I HN 0.171 8.480 8.210 0.165 0.000 0.409 48 N N -2.218 116.567 118.700 0.141 0.000 3.339 48 N HA 0.021 4.820 4.740 0.099 0.000 0.275 48 N C -0.040 175.546 175.510 0.128 0.000 1.514 48 N CA -0.363 52.765 53.050 0.129 0.000 0.879 48 N CB 0.774 39.343 38.487 0.136 0.000 1.557 48 N HN -0.876 7.605 8.380 0.168 0.000 0.524 49 S N -3.026 112.734 115.700 0.100 0.000 2.507 49 S HA -0.137 4.369 4.470 0.060 0.000 0.235 49 S C 0.858 175.478 174.600 0.033 0.000 0.988 49 S CA 2.300 60.537 58.200 0.063 0.000 0.944 49 S CB -0.141 63.085 63.200 0.044 0.000 0.762 49 S HN 0.490 8.859 8.310 0.098 0.000 0.526 50 Q N -2.465 117.358 119.800 0.037 0.000 2.214 50 Q HA 0.237 4.483 4.340 -0.157 0.000 0.229 50 Q C -1.111 174.700 176.000 -0.315 0.000 0.835 50 Q CA -0.004 55.712 55.803 -0.144 0.000 0.953 50 Q CB 1.516 30.134 28.738 -0.200 0.000 1.131 50 Q HN 0.166 8.454 8.270 0.121 0.054 0.501 51 W N -1.981 119.324 121.300 0.007 0.000 3.022 51 W HA 0.549 5.392 4.660 0.002 -0.182 0.335 51 W C -1.878 174.652 176.519 0.019 0.000 1.133 51 W CA -0.898 56.449 57.345 0.003 0.000 1.219 51 W CB 3.915 33.364 29.460 -0.018 0.000 1.409 51 W HN -0.654 7.662 8.180 0.226 0.000 0.507 52 V N 1.560 121.644 119.914 0.284 0.000 2.604 52 V HA 0.718 5.136 4.120 0.180 -0.190 0.305 52 V C -1.259 174.956 176.094 0.202 0.000 1.043 52 V CA -2.001 60.415 62.300 0.193 0.000 0.888 52 V CB 3.228 35.123 31.823 0.119 0.000 0.995 52 V HN 0.709 9.080 8.190 0.303 0.000 0.429 53 V N 6.829 126.838 119.914 0.158 0.000 2.439 53 V HA 0.506 5.043 4.120 0.155 -0.325 0.282 53 V C -1.308 174.852 176.094 0.109 0.000 1.039 53 V CA -1.293 61.090 62.300 0.138 0.000 0.913 53 V CB 0.169 32.066 31.823 0.122 0.000 0.983 53 V HN 0.379 8.659 8.190 0.150 0.000 0.460 54 S N 6.904 122.657 115.700 0.089 0.000 2.903 54 S HA 0.587 5.276 4.470 0.042 -0.194 0.314 54 S C -1.962 172.636 174.600 -0.004 0.000 1.177 54 S CA -1.931 56.291 58.200 0.037 0.000 0.859 54 S CB 3.493 66.701 63.200 0.013 0.000 1.265 54 S HN 0.337 8.711 8.310 0.107 0.000 0.584 55 A N -0.303 122.470 122.820 -0.078 0.000 2.327 55 A HA 0.441 4.860 4.320 -0.104 -0.161 0.283 55 A C 1.003 178.461 177.584 -0.211 0.000 1.127 55 A CA -1.169 50.778 52.037 -0.150 0.000 0.810 55 A CB 1.174 20.019 19.000 -0.259 0.000 1.066 55 A HN 0.388 8.482 8.150 -0.093 0.000 0.492 56 A N 5.361 127.988 122.820 -0.323 0.000 1.978 56 A HA -0.269 3.881 4.320 -0.283 0.000 0.220 56 A C 1.358 178.710 177.584 -0.386 0.000 1.170 56 A CA 2.821 54.547 52.037 -0.518 0.000 0.636 56 A CB -0.425 17.807 19.000 -1.281 0.000 0.810 56 A HN 0.595 8.576 8.150 -0.324 -0.025 0.448 57 H N -4.448 114.477 119.070 -0.241 0.000 2.559 57 H HA -0.085 4.540 4.556 0.115 0.000 0.273 57 H C 0.311 175.701 175.328 0.104 0.000 1.000 57 H CA 1.641 57.716 56.048 0.046 0.000 1.195 57 H CB -1.215 28.635 29.762 0.148 0.000 1.368 57 H HN -0.027 8.419 8.280 -0.183 -0.275 0.592 58 c N -1.903 116.574 118.600 -0.204 0.000 2.626 58 c HA -0.043 4.579 4.570 0.086 0.000 0.266 58 c C -0.429 173.740 174.090 0.132 0.000 1.317 58 c CA 0.434 56.768 56.329 0.009 0.000 1.716 58 c CB -1.938 40.549 42.510 -0.039 0.000 1.819 58 c HN -0.507 7.368 8.230 -0.312 0.168 0.578 59 Y N 3.010 123.319 120.300 0.014 0.000 2.712 59 Y HA -0.268 4.308 4.550 0.043 0.000 0.333 59 Y C -0.947 174.946 175.900 -0.012 0.000 1.225 59 Y CA 1.713 59.827 58.100 0.022 0.000 1.499 59 Y CB 0.486 38.952 38.460 0.009 0.000 1.288 59 Y HN -0.570 7.644 8.280 0.169 0.168 0.575 60 K N 4.661 124.346 120.400 -1.191 0.000 2.615 60 K HA 0.194 3.699 4.320 -1.359 0.000 0.291 60 K C -2.250 173.784 176.600 -0.944 0.000 1.017 60 K CA -1.321 54.275 56.287 -1.153 0.000 0.882 60 K CB 2.325 34.420 32.500 -0.676 0.000 1.522 60 K HN -0.114 7.577 8.250 -0.931 0.000 0.412 61 S N -2.557 112.811 115.700 -0.553 0.000 2.632 61 S HA 0.073 4.421 4.470 -0.205 0.000 0.267 61 S C 0.913 175.385 174.600 -0.214 0.000 1.276 61 S CA 0.390 58.439 58.200 -0.252 0.000 0.998 61 S CB 0.010 63.151 63.200 -0.100 0.000 0.953 61 S HN -0.025 7.996 8.310 -0.481 0.000 0.547 62 G N 0.838 109.560 108.800 -0.129 0.000 2.182 62 G HA2 -0.221 3.659 3.960 -0.134 0.000 0.248 62 G HA3 -0.221 3.687 3.960 -0.088 0.000 0.248 62 G C -0.928 173.903 174.900 -0.116 0.000 1.042 62 G CA 0.160 45.189 45.100 -0.118 0.000 0.775 62 G HN 0.256 8.490 8.290 -0.094 0.000 0.501 63 I N -0.694 119.827 120.570 -0.080 0.000 2.474 63 I HA -0.030 4.143 4.170 0.005 0.000 0.287 63 I C -1.666 174.421 176.117 -0.050 0.000 1.048 63 I CA -0.339 60.947 61.300 -0.023 0.000 1.383 63 I CB 0.704 38.724 38.000 0.033 0.000 1.412 63 I HN -0.405 7.759 8.210 -0.077 0.000 0.531 64 Q N 6.899 126.654 119.800 -0.075 0.000 2.307 64 Q HA 0.336 4.630 4.340 -0.076 0.000 0.262 64 Q C -1.500 174.425 176.000 -0.125 0.000 0.961 64 Q CA -1.349 54.391 55.803 -0.104 0.000 0.882 64 Q CB 3.058 31.702 28.738 -0.156 0.000 1.264 64 Q HN 0.349 8.575 8.270 -0.074 0.000 0.446 65 V N 7.253 127.118 119.914 -0.082 0.000 2.465 65 V HA 0.159 4.340 4.120 -0.097 -0.119 0.279 65 V C -0.966 175.103 176.094 -0.042 0.000 1.045 65 V CA -0.490 61.770 62.300 -0.067 0.000 0.938 65 V CB 0.285 32.093 31.823 -0.025 0.000 0.986 65 V HN 0.556 8.711 8.190 -0.058 0.000 0.467 66 R N 6.390 126.852 120.500 -0.064 0.000 2.337 66 R HA 0.554 5.149 4.340 0.167 -0.155 0.319 66 R C -1.043 175.312 176.300 0.093 0.000 0.954 66 R CA -1.186 54.925 56.100 0.017 0.000 0.840 66 R CB 1.524 31.693 30.300 -0.218 0.000 1.164 66 R HN 0.535 8.750 8.270 -0.091 0.000 0.472 70 E N 0.185 120.488 120.200 0.171 0.000 2.331 70 E HA 0.088 4.524 4.350 0.143 0.000 0.272 70 E C -1.436 175.341 176.600 0.295 0.000 1.036 70 E CA 0.416 56.935 56.400 0.198 0.000 0.864 70 E CB 0.836 30.602 29.700 0.110 0.000 1.035 70 E HN -0.545 7.851 8.360 0.191 0.079 0.408 71 D N 3.018 123.560 120.400 0.236 0.000 3.137 71 D HA 0.093 4.937 4.640 0.341 0.000 0.236 71 D C -0.779 175.715 176.300 0.324 0.000 1.557 71 D CA 1.096 55.257 54.000 0.269 0.000 1.305 71 D CB 2.413 43.291 40.800 0.130 0.000 1.065 71 D HN 0.114 8.583 8.370 0.165 0.000 0.290 72 N N 0.782 119.583 118.700 0.168 0.000 2.420 72 N HA 0.060 5.124 4.740 0.164 -0.225 0.262 72 N C 2.115 177.632 175.510 0.011 0.000 1.144 72 N CA -0.056 53.063 53.050 0.115 0.000 0.952 72 N CB 0.429 38.959 38.487 0.072 0.000 1.081 72 N HN -0.418 8.361 8.380 0.127 -0.323 0.480 73 I N 0.277 120.761 120.570 -0.142 0.000 3.291 73 I HA -0.066 4.079 4.170 -0.293 -0.150 0.279 73 I C -0.258 175.761 176.117 -0.163 0.000 1.294 73 I CA 1.315 62.417 61.300 -0.331 0.000 1.428 73 I CB -0.588 36.954 38.000 -0.763 0.000 1.070 73 I HN 0.146 8.286 8.210 -0.116 0.000 0.478 74 N N -2.500 116.157 118.700 -0.072 0.000 2.236 74 N HA 0.177 4.894 4.740 -0.040 0.000 0.196 74 N C -0.834 174.679 175.510 0.005 0.000 1.114 74 N CA 0.080 53.113 53.050 -0.029 0.000 0.859 74 N CB 1.431 39.910 38.487 -0.013 0.000 0.982 74 N HN -0.434 8.142 8.380 -0.052 -0.228 0.493 75 V N 0.511 120.435 119.914 0.017 0.000 2.638 75 V HA 0.047 4.184 4.120 0.028 0.000 0.306 75 V C -1.320 174.799 176.094 0.040 0.000 1.052 75 V CA -1.860 60.457 62.300 0.029 0.000 0.885 75 V CB 3.010 34.849 31.823 0.025 0.000 0.999 75 V HN -0.823 7.449 8.190 0.011 -0.076 0.424 76 V N 6.833 126.770 119.914 0.039 0.000 2.415 76 V HA -0.218 4.115 4.120 0.032 -0.194 0.267 76 V C 0.310 176.403 176.094 -0.002 0.000 1.042 76 V CA 0.489 62.800 62.300 0.018 0.000 1.000 76 V CB -1.180 30.638 31.823 -0.009 0.000 1.015 76 V HN 0.324 8.536 8.190 0.037 0.000 0.478 77 E N 8.801 129.000 120.200 -0.003 0.000 2.431 77 E HA 0.087 4.438 4.350 0.001 0.000 0.200 77 E C 0.544 177.135 176.600 -0.015 0.000 0.995 77 E CA -0.066 56.334 56.400 0.000 0.000 0.915 77 E CB 0.768 30.479 29.700 0.018 0.000 0.930 77 E HN 0.393 9.229 8.360 -0.000 -0.476 0.496 78 G N -1.336 107.442 108.800 -0.038 0.000 2.205 78 G HA2 -0.295 3.644 3.960 -0.037 0.000 0.180 78 G HA3 -0.295 3.625 3.960 -0.068 0.000 0.180 78 G C -0.208 174.661 174.900 -0.052 0.000 1.004 78 G CA 0.258 45.328 45.100 -0.050 0.000 0.670 78 G HN 0.042 8.594 8.290 -0.047 -0.290 0.496 79 N N -0.390 118.286 118.700 -0.040 0.000 2.187 79 N HA 0.076 4.794 4.740 -0.036 0.000 0.212 79 N C -1.373 174.114 175.510 -0.039 0.000 1.152 79 N CA -0.773 52.259 53.050 -0.031 0.000 0.872 79 N CB 0.801 39.286 38.487 -0.003 0.000 1.025 79 N HN 0.250 8.612 8.380 -0.030 0.000 0.514 80 E N -0.035 120.113 120.200 -0.088 0.000 2.373 80 E HA 0.152 4.907 4.350 -0.001 -0.406 0.263 80 E C -0.208 176.292 176.600 -0.166 0.000 1.073 80 E CA -0.057 56.282 56.400 -0.102 0.000 0.894 80 E CB 0.615 30.180 29.700 -0.225 0.000 1.008 80 E HN -0.377 7.916 8.360 -0.112 0.000 0.420 81 Q N 2.054 121.825 119.800 -0.049 0.000 2.310 81 Q HA 0.315 4.577 4.340 -0.130 0.000 0.270 81 Q C -1.468 174.645 176.000 0.188 0.000 1.025 81 Q CA -1.288 54.499 55.803 -0.027 0.000 0.772 81 Q CB 3.346 32.091 28.738 0.012 0.000 1.253 81 Q HN 0.266 8.563 8.270 0.044 0.000 0.450 82 F N 3.429 123.360 119.950 -0.031 0.000 2.388 82 F HA 0.714 5.386 4.527 -0.044 -0.171 0.358 82 F C 0.311 176.087 175.800 -0.039 0.000 1.122 82 F CA -3.260 54.716 58.000 -0.040 0.000 1.056 82 F CB 0.755 39.728 39.000 -0.044 0.000 1.155 82 F HN 0.257 8.560 8.300 0.006 0.000 0.461 83 I N 3.880 124.529 120.570 0.131 0.000 2.512 83 I HA 0.247 4.445 4.170 0.048 0.000 0.287 83 I C -1.013 175.105 176.117 0.002 0.000 1.069 83 I CA -1.416 59.911 61.300 0.046 0.000 1.056 83 I CB 3.766 41.777 38.000 0.018 0.000 1.229 83 I HN 0.695 8.975 8.210 0.117 0.000 0.429 84 S N 7.825 123.518 115.700 -0.012 0.000 2.572 84 S HA 0.062 4.508 4.470 -0.041 0.000 0.279 84 S C 0.078 174.647 174.600 -0.052 0.000 1.341 84 S CA 0.767 58.947 58.200 -0.035 0.000 1.043 84 S CB 0.450 63.631 63.200 -0.032 0.000 0.887 84 S HN 0.527 8.835 8.310 -0.003 0.000 0.516 85 A N 3.447 126.234 122.820 -0.054 0.000 2.440 85 A HA 0.319 4.743 4.320 -0.090 -0.158 0.251 85 A C -0.231 177.314 177.584 -0.065 0.000 1.089 85 A CA -0.206 51.791 52.037 -0.066 0.000 0.779 85 A CB 0.964 19.940 19.000 -0.040 0.000 1.022 85 A HN -0.150 7.971 8.150 -0.049 0.000 0.492 86 S N 1.024 116.667 115.700 -0.095 0.000 2.470 86 S HA 0.082 4.519 4.470 -0.055 0.000 0.222 86 S C 0.217 174.789 174.600 -0.047 0.000 1.024 86 S CA 0.724 58.879 58.200 -0.076 0.000 0.931 86 S CB 0.718 63.857 63.200 -0.102 0.000 0.791 86 S HN 0.364 8.594 8.310 -0.134 0.000 0.513 87 K N -1.224 119.147 120.400 -0.049 0.000 2.587 87 K HA 0.303 4.650 4.320 0.044 0.000 0.276 87 K C -2.608 174.029 176.600 0.062 0.000 0.956 87 K CA -0.234 56.063 56.287 0.017 0.000 0.857 87 K CB 2.278 34.790 32.500 0.020 0.000 1.431 87 K HN -0.777 7.422 8.250 -0.084 0.000 0.420 88 S N 0.723 116.509 115.700 0.143 0.000 2.542 88 S HA 0.861 5.615 4.470 0.202 -0.163 0.293 88 S C -0.566 174.155 174.600 0.202 0.000 1.089 88 S CA -0.666 57.658 58.200 0.207 0.000 0.961 88 S CB 2.460 65.840 63.200 0.301 0.000 1.062 88 S HN 0.120 8.518 8.310 0.147 0.000 0.483 89 I N 4.876 125.586 120.570 0.234 0.000 2.476 89 I HA 0.260 4.531 4.170 0.169 0.000 0.281 89 I C -1.475 174.807 176.117 0.274 0.000 1.040 89 I CA -0.528 60.909 61.300 0.229 0.000 1.094 89 I CB 2.733 40.879 38.000 0.244 0.000 1.219 89 I HN 0.796 9.164 8.210 0.263 0.000 0.450 90 V N 7.108 127.111 119.914 0.148 0.000 2.649 90 V HA -0.140 4.035 4.120 0.092 0.000 0.292 90 V C 0.066 176.224 176.094 0.106 0.000 1.055 90 V CA -0.578 61.774 62.300 0.086 0.000 1.023 90 V CB 0.444 32.242 31.823 -0.042 0.000 0.992 90 V HN 0.244 8.479 8.190 0.075 0.000 0.480 91 H N 8.326 127.307 119.070 -0.149 0.000 3.038 91 H HA -0.088 3.976 4.556 -0.820 0.000 0.338 91 H C 0.079 175.289 175.328 -0.197 0.000 1.041 91 H CA 0.763 56.510 56.048 -0.501 0.000 1.394 91 H CB 1.636 30.984 29.762 -0.690 0.000 1.357 91 H HN -0.177 8.098 8.280 -0.009 0.000 0.600 92 P HA -0.031 4.341 4.420 -0.080 0.000 0.222 92 P C -0.613 176.687 177.300 -0.001 0.000 1.147 92 P CA 1.613 64.601 63.100 -0.187 0.000 0.790 92 P CB 0.334 31.901 31.700 -0.221 0.000 0.780 93 S N -2.408 113.428 115.700 0.226 0.000 2.602 93 S HA 0.126 4.656 4.470 0.100 0.000 0.240 93 S C -0.876 173.832 174.600 0.180 0.000 0.992 93 S CA -0.383 57.939 58.200 0.203 0.000 0.971 93 S CB -0.132 63.187 63.200 0.198 0.000 0.855 93 S HN -0.504 8.075 8.310 0.517 0.042 0.481 94 Y N 4.195 124.536 120.300 0.068 0.000 2.721 94 Y HA -0.242 4.477 4.550 -0.043 -0.196 0.329 94 Y C -0.320 175.568 175.900 -0.019 0.000 1.211 94 Y CA 0.748 58.842 58.100 -0.009 0.000 1.512 94 Y CB 0.392 38.847 38.460 -0.008 0.000 1.249 94 Y HN -0.794 7.628 8.280 0.335 0.059 0.549 95 N N 8.315 126.668 118.700 -0.577 0.000 2.518 95 N HA 0.190 4.603 4.740 -0.544 0.000 0.254 95 N C -0.075 174.903 175.510 -0.885 0.000 0.979 95 N CA -1.128 51.559 53.050 -0.605 0.000 0.930 95 N CB 1.808 40.126 38.487 -0.282 0.000 1.152 95 N HN -0.289 7.873 8.380 -0.363 0.000 0.505 96 S N 6.064 121.186 115.700 -0.963 0.000 2.474 96 S HA -0.028 4.052 4.470 -0.649 0.000 0.235 96 S C 1.107 175.519 174.600 -0.312 0.000 0.997 96 S CA 1.656 59.493 58.200 -0.605 0.000 0.949 96 S CB -0.313 62.721 63.200 -0.278 0.000 0.766 96 S HN 0.675 8.489 8.310 -0.826 0.000 0.517 97 N N 2.155 120.679 118.700 -0.295 0.000 2.135 97 N HA -0.037 4.581 4.740 -0.204 0.000 0.186 97 N C 1.765 177.105 175.510 -0.284 0.000 1.027 97 N CA 2.148 55.059 53.050 -0.233 0.000 0.849 97 N CB 0.027 38.404 38.487 -0.183 0.000 1.002 97 N HN 0.115 8.484 8.380 -0.320 -0.181 0.425 98 T N -3.435 110.942 114.554 -0.294 0.000 3.037 98 T HA 0.003 4.132 4.350 -0.368 0.000 0.251 98 T C 0.603 175.062 174.700 -0.401 0.000 1.079 98 T CA 0.171 62.077 62.100 -0.324 0.000 1.067 98 T CB 1.629 70.372 68.868 -0.209 0.000 0.948 98 T HN -0.585 7.723 8.240 -0.282 -0.238 0.496 99 L N -3.773 117.263 121.223 -0.311 0.000 4.429 99 L HA -0.507 3.919 4.340 0.023 -0.072 0.422 99 L C -1.778 175.105 176.870 0.021 0.000 1.149 99 L CA 0.655 55.419 54.840 -0.128 0.000 0.972 99 L CB -2.869 39.029 42.059 -0.268 0.000 2.059 99 L HN -0.311 7.676 8.230 -0.316 0.053 0.870 100 N N -0.683 117.995 118.700 -0.036 0.000 2.483 100 N HA -0.212 4.574 4.740 0.077 0.000 0.264 100 N C 0.018 175.578 175.510 0.083 0.000 1.197 100 N CA 1.013 54.084 53.050 0.034 0.000 0.927 100 N CB 0.831 39.313 38.487 -0.008 0.000 1.065 100 N HN -0.710 7.535 8.380 -0.117 0.065 0.461 101 N N -1.040 117.703 118.700 0.071 0.000 2.756 101 N HA -0.477 4.180 4.740 -0.137 0.000 0.248 101 N C -1.366 174.098 175.510 -0.077 0.000 1.062 101 N CA 1.291 54.279 53.050 -0.103 0.000 0.696 101 N CB -1.598 36.729 38.487 -0.268 0.000 0.946 101 N HN 0.652 9.095 8.380 0.105 0.000 0.548 102 D N -0.878 119.527 120.400 0.008 0.000 2.551 102 D HA 0.045 4.629 4.640 -0.094 0.000 0.223 102 D C -1.730 174.458 176.300 -0.187 0.000 1.144 102 D CA -0.314 53.676 54.000 -0.016 0.000 1.025 102 D CB -0.696 40.216 40.800 0.186 0.000 1.085 102 D HN -0.189 8.207 8.370 0.043 0.000 0.506 103 I N 3.503 123.887 120.570 -0.311 0.000 2.752 103 I HA 0.478 4.739 4.170 -0.145 -0.179 0.295 103 I C -1.938 174.124 176.117 -0.092 0.000 1.219 103 I CA -0.693 60.468 61.300 -0.232 0.000 1.030 103 I CB 2.774 40.521 38.000 -0.422 0.000 1.259 103 I HN -0.370 7.594 8.210 -0.347 0.038 0.423 104 M N 8.845 128.489 119.600 0.074 0.000 2.484 104 M HA 0.739 5.218 4.480 -0.001 0.000 0.289 104 M C -2.530 173.929 176.300 0.266 0.000 1.206 104 M CA -0.294 55.125 55.300 0.197 0.000 0.892 104 M CB 2.873 35.530 32.600 0.095 0.000 1.712 104 M HN 0.225 nan 8.290 nan 0.000 0.462 105 L N 3.011 124.423 121.223 0.314 0.000 2.317 105 L HA 0.746 5.415 4.340 0.261 -0.173 0.281 105 L C -1.444 175.634 176.870 0.347 0.000 1.024 105 L CA -1.123 53.889 54.840 0.287 0.000 0.810 105 L CB 2.762 44.898 42.059 0.128 0.000 1.240 105 L HN 0.333 8.784 8.230 0.368 0.000 0.427 106 I N 1.402 122.170 120.570 0.332 0.000 2.418 106 I HA 0.420 4.825 4.170 0.155 -0.143 0.287 106 I C -1.656 174.456 176.117 -0.009 0.000 1.008 106 I CA -1.189 60.211 61.300 0.166 0.000 1.104 106 I CB 2.646 40.704 38.000 0.096 0.000 1.264 106 I HN 0.714 9.135 8.210 0.353 0.000 0.438 107 K N 7.074 127.278 120.400 -0.327 0.000 2.183 107 K HA 0.576 4.376 4.320 -1.152 -0.171 0.274 107 K C -0.901 175.438 176.600 -0.435 0.000 1.009 107 K CA -1.709 54.068 56.287 -0.850 0.000 0.888 107 K CB 2.678 34.457 32.500 -1.201 0.000 1.078 107 K HN 0.288 8.421 8.250 -0.194 0.000 0.459 108 L N 5.934 126.914 121.223 -0.406 0.000 2.371 108 L HA -0.057 4.184 4.340 -0.164 0.000 0.272 108 L C 0.341 177.089 176.870 -0.202 0.000 1.124 108 L CA 0.443 55.151 54.840 -0.221 0.000 0.816 108 L CB 0.194 42.160 42.059 -0.156 0.000 1.129 108 L HN 0.332 8.250 8.230 -0.518 0.000 0.448 109 K N 1.740 122.063 120.400 -0.128 0.000 2.209 109 K HA -0.278 3.974 4.320 -0.113 0.000 0.204 109 K C -0.219 176.330 176.600 -0.085 0.000 1.048 109 K CA 2.190 58.417 56.287 -0.100 0.000 0.940 109 K CB 0.452 32.913 32.500 -0.065 0.000 0.729 109 K HN 0.396 8.583 8.250 -0.106 0.000 0.451 110 S N -4.318 111.336 115.700 -0.076 0.000 2.546 110 S HA 0.110 4.545 4.470 -0.058 0.000 0.274 110 S C -1.795 172.771 174.600 -0.057 0.000 1.121 110 S CA -1.382 56.784 58.200 -0.057 0.000 0.887 110 S CB 2.492 65.671 63.200 -0.035 0.000 1.094 110 S HN -0.688 7.548 8.310 -0.077 0.027 0.474 111 A N 2.061 124.854 122.820 -0.044 0.000 2.477 111 A HA -0.107 4.337 4.320 -0.044 -0.150 0.246 111 A C 0.036 177.612 177.584 -0.014 0.000 1.078 111 A CA 0.227 52.245 52.037 -0.031 0.000 0.770 111 A CB 0.499 19.491 19.000 -0.013 0.000 1.011 111 A HN 0.251 8.378 8.150 -0.039 0.000 0.494 112 A N 2.944 125.762 122.820 -0.003 0.000 2.425 112 A HA -0.056 4.362 4.320 0.007 -0.094 0.242 112 A C -0.307 177.285 177.584 0.013 0.000 1.077 112 A CA -0.163 51.881 52.037 0.011 0.000 0.781 112 A CB 0.953 19.969 19.000 0.027 0.000 1.020 112 A HN 0.029 8.176 8.150 -0.005 0.000 0.494 113 S N 1.391 117.097 115.700 0.011 0.000 2.400 113 S HA 0.092 4.568 4.470 0.011 0.000 0.295 113 S C -0.521 174.090 174.600 0.019 0.000 1.113 113 S CA -0.454 57.752 58.200 0.011 0.000 1.064 113 S CB -0.377 62.825 63.200 0.002 0.000 0.990 113 S HN -0.145 8.485 8.310 0.008 -0.315 0.502 114 L N 9.036 130.273 121.223 0.024 0.000 2.367 114 L HA 0.218 4.724 4.340 0.037 -0.144 0.275 114 L C 0.019 176.905 176.870 0.026 0.000 1.129 114 L CA 0.010 54.869 54.840 0.032 0.000 0.839 114 L CB 0.211 42.293 42.059 0.038 0.000 1.133 114 L HN 0.335 8.579 8.230 0.023 0.000 0.453 115 N N 3.166 121.883 118.700 0.028 0.000 3.439 115 N HA 0.170 4.922 4.740 0.021 0.000 0.313 115 N C 0.224 175.751 175.510 0.027 0.000 1.598 115 N CA -0.677 52.386 53.050 0.023 0.000 0.830 115 N CB 0.735 39.231 38.487 0.015 0.000 1.849 115 N HN 0.121 8.521 8.380 0.034 0.000 0.598 116 S N -3.103 112.611 115.700 0.022 0.000 2.474 116 S HA -0.159 4.329 4.470 0.029 0.000 0.235 116 S C 0.737 175.352 174.600 0.025 0.000 0.997 116 S CA 2.257 60.471 58.200 0.024 0.000 0.949 116 S CB -0.593 62.618 63.200 0.019 0.000 0.766 116 S HN 0.284 8.605 8.310 0.018 0.000 0.517 117 R N -1.623 118.890 120.500 0.023 0.000 2.365 117 R HA 0.309 4.659 4.340 0.016 0.000 0.223 117 R C -1.114 175.203 176.300 0.028 0.000 0.899 117 R CA -0.071 56.041 56.100 0.021 0.000 1.059 117 R CB 1.843 32.153 30.300 0.017 0.000 1.086 117 R HN -0.258 8.275 8.270 0.021 -0.251 0.522 118 V N -0.519 119.418 119.914 0.037 0.000 2.462 118 V HA 0.423 4.749 4.120 0.055 -0.172 0.288 118 V C -2.225 173.908 176.094 0.064 0.000 1.020 118 V CA -1.866 60.465 62.300 0.051 0.000 0.857 118 V CB 1.687 33.538 31.823 0.046 0.000 1.013 118 V HN -0.622 7.728 8.190 0.035 -0.138 0.431 119 A N 6.501 129.376 122.820 0.092 0.000 2.572 119 A HA 0.433 4.805 4.320 0.087 0.000 0.295 119 A C -2.974 174.702 177.584 0.153 0.000 1.072 119 A CA -1.261 50.841 52.037 0.109 0.000 0.691 119 A CB 3.039 22.105 19.000 0.110 0.000 1.291 119 A HN -0.070 8.044 8.150 0.100 0.096 0.404 120 S N -0.428 115.345 115.700 0.122 0.000 2.632 120 S HA 0.496 5.230 4.470 0.147 -0.175 0.271 120 S C -0.270 174.382 174.600 0.087 0.000 1.260 120 S CA -0.859 57.412 58.200 0.118 0.000 1.010 120 S CB 1.089 64.338 63.200 0.082 0.000 0.965 120 S HN -0.142 8.227 8.310 0.097 0.000 0.534 121 I N 1.955 122.533 120.570 0.015 0.000 2.412 121 I HA 0.229 4.308 4.170 -0.152 0.000 0.296 121 I C -0.751 175.310 176.117 -0.093 0.000 0.987 121 I CA -1.609 59.595 61.300 -0.161 0.000 1.180 121 I CB 3.565 41.242 38.000 -0.538 0.000 1.340 121 I HN 0.204 8.442 8.210 0.046 0.000 0.455 122 S N 8.543 124.190 115.700 -0.088 0.000 2.572 122 S HA 0.163 4.615 4.470 -0.030 0.000 0.279 122 S C -0.238 174.332 174.600 -0.051 0.000 1.341 122 S CA 0.389 58.558 58.200 -0.051 0.000 1.043 122 S CB 0.425 63.601 63.200 -0.040 0.000 0.887 122 S HN 0.489 8.737 8.310 -0.103 0.000 0.516 123 L N 2.827 124.036 121.223 -0.023 0.000 2.436 123 L HA 0.177 4.516 4.340 -0.001 0.000 0.265 123 L C -1.014 175.852 176.870 -0.007 0.000 1.168 123 L CA -2.011 52.826 54.840 -0.005 0.000 0.815 123 L CB 0.098 42.162 42.059 0.008 0.000 1.109 123 L HN 0.152 8.371 8.230 -0.018 0.000 0.462 124 P HA 0.071 4.481 4.420 -0.016 0.000 0.274 124 P C -1.053 176.246 177.300 -0.002 0.000 1.231 124 P CA -0.508 62.589 63.100 -0.005 0.000 0.790 124 P CB 0.433 32.132 31.700 -0.001 0.000 0.951 128 c N 0.704 119.277 118.600 -0.046 0.000 2.657 128 c HA 0.137 4.665 4.570 -0.070 0.000 0.404 128 c C -0.039 173.991 174.090 -0.100 0.000 1.291 128 c CA 0.141 56.427 56.329 -0.072 0.000 2.218 128 c CB 0.254 42.722 42.510 -0.069 0.000 2.687 128 c HN 0.140 8.346 8.230 -0.040 0.000 0.634 129 A N 4.877 127.602 122.820 -0.158 0.000 2.313 129 A HA -0.040 4.206 4.320 -0.124 0.000 0.261 129 A C -0.514 176.968 177.584 -0.170 0.000 1.090 129 A CA 0.394 52.328 52.037 -0.172 0.000 0.807 129 A CB 0.808 19.670 19.000 -0.231 0.000 1.055 129 A HN 0.164 8.200 8.150 -0.191 0.000 0.492 133 G N 1.719 110.509 108.800 -0.017 0.000 2.241 133 G HA2 -0.338 3.615 3.960 -0.011 0.000 0.244 133 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.244 133 G C -0.207 174.682 174.900 -0.017 0.000 0.998 133 G CA 0.008 45.102 45.100 -0.011 0.000 0.621 133 G HN 0.525 8.701 8.290 -0.010 0.107 0.519 134 T N 4.596 119.129 114.554 -0.034 0.000 2.916 134 T HA -0.154 4.178 4.350 -0.029 0.000 0.303 134 T C -0.601 174.084 174.700 -0.026 0.000 1.025 134 T CA 1.927 64.004 62.100 -0.037 0.000 1.142 134 T CB 0.488 69.320 68.868 -0.060 0.000 0.947 134 T HN -0.491 7.643 8.240 -0.046 0.079 0.544 135 Q N 4.826 124.617 119.800 -0.015 0.000 2.288 135 Q HA 0.038 4.511 4.340 0.000 -0.133 0.258 135 Q C -0.385 175.611 176.000 -0.006 0.000 0.957 135 Q CA 0.258 56.059 55.803 -0.004 0.000 0.919 135 Q CB 0.393 29.132 28.738 0.001 0.000 1.185 135 Q HN 0.229 8.490 8.270 -0.016 0.000 0.408 136 c N 2.948 121.546 118.600 -0.004 0.000 2.595 136 c HA 0.545 5.212 4.570 -0.004 -0.100 0.338 136 c C -1.507 172.590 174.090 0.011 0.000 1.219 136 c CA -1.178 55.147 56.329 -0.006 0.000 1.811 136 c CB 3.712 46.207 42.510 -0.024 0.000 2.313 136 c HN 0.612 8.841 8.230 -0.001 0.000 0.499 137 L N 1.380 122.617 121.223 0.023 0.000 2.280 137 L HA 0.691 5.214 4.340 0.047 -0.155 0.287 137 L C -2.060 174.818 176.870 0.014 0.000 1.023 137 L CA -1.164 53.701 54.840 0.041 0.000 0.819 137 L CB 2.311 44.419 42.059 0.080 0.000 1.212 137 L HN 0.443 8.686 8.230 0.021 0.000 0.420 138 I N 7.623 128.181 120.570 -0.021 0.000 2.441 138 I HA 0.795 5.172 4.170 -0.021 -0.219 0.295 138 I C -1.445 174.629 176.117 -0.072 0.000 0.994 138 I CA -1.739 59.539 61.300 -0.037 0.000 1.144 138 I CB 2.275 40.245 38.000 -0.050 0.000 1.314 138 I HN 0.599 8.800 8.210 -0.016 0.000 0.445 139 S N 3.085 118.737 115.700 -0.080 0.000 2.579 139 S HA 0.990 5.474 4.470 -0.235 -0.155 0.272 139 S C -1.263 173.219 174.600 -0.198 0.000 1.141 139 S CA -1.510 56.571 58.200 -0.198 0.000 0.843 139 S CB 4.059 67.100 63.200 -0.265 0.000 1.122 139 S HN -0.183 8.108 8.310 -0.032 0.000 0.468 140 G N -0.413 108.179 108.800 -0.346 0.000 2.313 140 G HA2 0.240 4.297 3.960 -0.082 0.000 0.296 140 G HA3 0.240 3.965 3.960 -0.393 0.000 0.296 140 G C -2.106 172.559 174.900 -0.390 0.000 1.356 140 G CA 0.700 45.617 45.100 -0.305 0.000 0.833 140 G HN 0.119 8.156 8.290 -0.422 0.000 0.552 141 W N 0.618 121.878 121.300 -0.068 0.000 3.067 141 W HA 0.371 4.970 4.660 -0.103 0.000 0.417 141 W C -0.114 176.427 176.519 0.036 0.000 1.029 141 W CA -0.867 56.396 57.345 -0.137 0.000 1.992 141 W CB 0.289 29.471 29.460 -0.464 0.000 1.122 141 W HN 0.535 8.859 8.180 0.240 0.000 0.681 142 G N 0.737 109.689 108.800 0.253 0.000 2.588 142 G HA2 -0.035 4.230 3.960 0.230 0.000 0.278 142 G HA3 -0.035 4.248 3.960 0.496 -0.025 0.278 142 G C -1.041 173.857 174.900 -0.003 0.000 1.307 142 G CA -0.774 44.491 45.100 0.275 0.000 1.016 142 G HN -0.378 8.247 8.290 0.169 -0.234 0.503 143 N N -0.679 117.851 118.700 -0.283 0.000 2.356 143 N HA -0.300 4.017 4.740 -0.996 -0.174 0.252 143 N C 1.097 176.460 175.510 -0.245 0.000 1.241 143 N CA 0.757 53.453 53.050 -0.590 0.000 0.861 143 N CB 0.863 39.065 38.487 -0.476 0.000 1.075 143 N HN -0.190 8.122 8.380 -0.114 0.000 0.461 144 T N 0.037 114.459 114.554 -0.220 0.000 3.105 144 T HA 0.245 4.766 4.350 -0.087 -0.222 0.253 144 T C 0.195 174.846 174.700 -0.081 0.000 1.047 144 T CA -0.061 61.974 62.100 -0.109 0.000 0.944 144 T CB 0.312 69.135 68.868 -0.075 0.000 1.016 144 T HN 0.219 8.288 8.240 -0.285 0.000 0.544 145 K N 2.358 122.699 120.400 -0.098 0.000 2.221 145 K HA 0.260 4.557 4.320 -0.039 0.000 0.258 145 K C -0.725 175.852 176.600 -0.039 0.000 0.944 145 K CA -1.079 55.175 56.287 -0.055 0.000 0.823 145 K CB 1.875 34.342 32.500 -0.054 0.000 1.113 145 K HN -0.583 7.823 8.250 -0.144 -0.242 0.431 146 S N 2.813 118.502 115.700 -0.018 0.000 2.383 146 S HA -0.106 4.540 4.470 -0.003 -0.178 0.227 146 S C 0.402 175.002 174.600 -0.000 0.000 1.026 146 S CA 2.032 60.230 58.200 -0.005 0.000 0.981 146 S CB 0.380 63.581 63.200 0.002 0.000 0.818 146 S HN 0.428 8.729 8.310 -0.015 0.000 0.472 147 S N 0.593 116.292 115.700 -0.002 0.000 2.640 147 S HA 0.211 4.685 4.470 0.007 0.000 0.320 147 S C -0.896 173.704 174.600 0.000 0.000 1.097 147 S CA -0.517 57.684 58.200 0.003 0.000 1.092 147 S CB 0.405 63.608 63.200 0.005 0.000 0.988 147 S HN -0.265 8.042 8.310 -0.006 0.000 0.470 148 G N 6.761 115.564 108.800 0.005 0.000 2.627 148 G HA2 -0.167 3.797 3.960 0.006 0.000 0.214 148 G HA3 -0.167 3.803 3.960 0.017 0.000 0.214 148 G C -2.088 172.808 174.900 -0.006 0.000 1.331 148 G CA -0.405 44.699 45.100 0.007 0.000 0.891 148 G HN 0.195 8.491 8.290 0.010 0.000 0.539 149 T N 0.760 115.314 114.554 -0.000 0.000 2.991 149 T HA 0.075 4.542 4.350 -0.084 -0.168 0.303 149 T C -1.653 173.036 174.700 -0.019 0.000 1.015 149 T CA -0.276 61.814 62.100 -0.017 0.000 1.007 149 T CB 2.369 71.294 68.868 0.095 0.000 1.034 149 T HN -0.096 8.151 8.240 0.011 0.000 0.446 150 S N 6.237 121.855 115.700 -0.135 0.000 2.603 150 S HA 0.361 4.863 4.470 0.053 0.000 0.274 150 S C -2.571 171.912 174.600 -0.195 0.000 1.168 150 S CA 0.114 58.280 58.200 -0.058 0.000 0.963 150 S CB 2.382 65.562 63.200 -0.034 0.000 1.078 150 S HN 0.453 8.908 8.310 -0.269 -0.306 0.477 151 Y N 4.704 125.033 120.300 0.049 0.000 2.341 151 Y HA 0.289 4.881 4.550 0.070 0.000 0.337 151 Y C -1.190 174.747 175.900 0.061 0.000 1.014 151 Y CA -2.877 55.261 58.100 0.063 0.000 1.111 151 Y CB 1.086 39.590 38.460 0.073 0.000 1.194 151 Y HN 0.185 8.622 8.280 0.262 0.000 0.462 152 P HA 0.233 4.718 4.420 0.110 0.000 0.278 152 P C -1.212 176.205 177.300 0.195 0.000 1.258 152 P CA -0.573 62.613 63.100 0.144 0.000 0.811 152 P CB 1.560 33.315 31.700 0.092 0.000 1.063 153 D N -2.369 118.122 120.400 0.152 0.000 2.324 153 D HA -0.171 4.544 4.640 0.125 0.000 0.212 153 D C -1.055 175.400 176.300 0.260 0.000 0.984 153 D CA 0.969 55.060 54.000 0.152 0.000 0.885 153 D CB 0.465 41.317 40.800 0.088 0.000 0.996 153 D HN 0.404 8.847 8.370 0.120 0.000 0.505 154 V N -5.680 114.367 119.914 0.221 0.000 2.973 154 V HA 0.363 4.898 4.120 0.347 -0.207 0.314 154 V C -0.733 175.407 176.094 0.076 0.000 1.066 154 V CA -2.203 60.230 62.300 0.222 0.000 1.021 154 V CB 1.792 33.672 31.823 0.095 0.000 1.076 154 V HN -0.999 7.283 8.190 0.153 0.000 0.462 155 L N 1.870 123.021 121.223 -0.119 0.000 2.410 155 L HA 0.005 3.551 4.340 -1.322 0.000 0.273 155 L C -0.379 176.213 176.870 -0.463 0.000 1.152 155 L CA 0.569 54.979 54.840 -0.718 0.000 0.855 155 L CB 0.719 42.331 42.059 -0.744 0.000 1.129 155 L HN -0.208 8.241 8.230 0.035 -0.198 0.463 156 K N 5.188 125.290 120.400 -0.497 0.000 2.156 156 K HA 0.635 4.873 4.320 -0.371 -0.140 0.250 156 K C -1.086 175.240 176.600 -0.456 0.000 0.955 156 K CA -2.694 53.360 56.287 -0.388 0.000 0.855 156 K CB 2.319 34.667 32.500 -0.253 0.000 1.101 156 K HN -0.265 7.619 8.250 -0.610 0.000 0.434 157 c N -0.929 117.313 118.600 -0.597 0.000 2.802 157 c HA 0.919 5.394 4.570 -0.438 -0.168 0.307 157 c C -1.944 171.842 174.090 -0.508 0.000 1.222 157 c CA -0.625 55.300 56.329 -0.673 0.000 1.580 157 c CB 3.808 45.663 42.510 -1.092 0.000 2.119 157 c HN 0.464 8.303 8.230 -0.650 0.000 0.479 158 L N 0.770 121.886 121.223 -0.177 0.000 2.505 158 L HA 0.452 4.881 4.340 0.148 0.000 0.266 158 L C -2.291 174.644 176.870 0.109 0.000 0.954 158 L CA -0.304 54.562 54.840 0.044 0.000 0.852 158 L CB 4.543 46.611 42.059 0.015 0.000 1.282 158 L HN 0.665 8.798 8.230 -0.163 0.000 0.403 159 K N 6.710 127.221 120.400 0.185 0.000 2.227 159 K HA 0.741 5.342 4.320 0.088 -0.228 0.280 159 K C -0.908 175.729 176.600 0.062 0.000 1.041 159 K CA -1.241 55.110 56.287 0.107 0.000 0.905 159 K CB 0.115 32.671 32.500 0.094 0.000 1.068 159 K HN 0.219 8.624 8.250 0.258 0.000 0.470 160 A N 3.883 126.724 122.820 0.034 0.000 2.520 160 A HA 0.586 4.927 4.320 0.036 0.000 0.298 160 A C -3.399 174.197 177.584 0.021 0.000 1.051 160 A CA -2.448 49.606 52.037 0.029 0.000 0.690 160 A CB 2.890 21.905 19.000 0.026 0.000 1.281 160 A HN 0.411 8.577 8.150 0.026 0.000 0.402 161 P HA 0.577 5.225 4.420 0.013 -0.221 0.286 161 P C -0.783 176.549 177.300 0.053 0.000 1.261 161 P CA -1.437 61.679 63.100 0.027 0.000 0.821 161 P CB 1.328 33.041 31.700 0.023 0.000 1.013 162 I N 1.055 121.649 120.570 0.041 0.000 2.618 162 I HA -0.139 4.263 4.170 0.175 -0.127 0.284 162 I C 0.319 176.481 176.117 0.075 0.000 1.146 162 I CA 1.081 62.428 61.300 0.079 0.000 1.425 162 I CB -0.122 37.849 38.000 -0.048 0.000 1.383 162 I HN -0.117 8.098 8.210 0.009 0.000 0.562 163 L N 6.966 128.264 121.223 0.124 0.000 2.399 163 L HA 0.210 4.589 4.340 0.065 0.000 0.265 163 L C -0.296 176.624 176.870 0.083 0.000 1.089 163 L CA -0.949 53.946 54.840 0.092 0.000 0.802 163 L CB 0.643 42.762 42.059 0.100 0.000 1.180 163 L HN 0.035 8.376 8.230 0.185 0.000 0.454 164 S N -0.122 115.611 115.700 0.056 0.000 2.573 164 S HA -0.092 4.402 4.470 0.039 0.000 0.277 164 S C 0.847 175.488 174.600 0.068 0.000 1.346 164 S CA -0.318 57.911 58.200 0.048 0.000 1.034 164 S CB 0.977 64.197 63.200 0.033 0.000 0.879 164 S HN 0.262 8.601 8.310 0.048 0.000 0.528 165 D N 2.678 123.117 120.400 0.065 0.000 2.144 165 D HA -0.285 4.416 4.640 0.101 0.000 0.199 165 D C 2.018 178.359 176.300 0.069 0.000 0.984 165 D CA 3.856 57.903 54.000 0.078 0.000 0.834 165 D CB -0.537 40.305 40.800 0.069 0.000 0.955 165 D HN 0.461 8.862 8.370 0.052 0.000 0.465 166 S N -0.336 115.394 115.700 0.051 0.000 2.368 166 S HA -0.130 4.368 4.470 0.048 0.000 0.224 166 S C 2.261 176.888 174.600 0.045 0.000 1.029 166 S CA 2.206 60.432 58.200 0.044 0.000 0.988 166 S CB -1.045 62.174 63.200 0.031 0.000 0.838 166 S HN -0.007 8.315 8.310 0.045 0.014 0.462 167 S N 1.420 117.146 115.700 0.043 0.000 2.402 167 S HA 0.073 4.542 4.470 -0.001 0.000 0.229 167 S C 2.071 176.701 174.600 0.051 0.000 1.021 167 S CA 0.615 58.837 58.200 0.036 0.000 0.974 167 S CB -0.340 62.879 63.200 0.032 0.000 0.800 167 S HN 0.040 nan 8.310 nan 0.000 0.484 168 c N 5.056 123.705 118.600 0.082 0.000 2.432 168 c HA -0.293 4.356 4.570 0.132 0.000 0.277 168 c C 1.785 175.962 174.090 0.145 0.000 1.249 168 c CA 1.693 58.097 56.329 0.124 0.000 1.725 168 c CB -1.288 41.301 42.510 0.132 0.000 2.028 168 c HN 0.005 8.284 8.230 0.082 0.000 0.477 169 K N -0.099 120.371 120.400 0.116 0.000 2.097 169 K HA -0.371 4.043 4.320 0.157 0.000 0.206 169 K C 2.807 179.460 176.600 0.088 0.000 1.049 169 K CA 3.089 59.447 56.287 0.119 0.000 0.933 169 K CB -0.795 31.760 32.500 0.090 0.000 0.717 169 K HN -0.097 8.213 8.250 0.100 0.000 0.442 170 S N 1.004 116.734 115.700 0.050 0.000 2.368 170 S HA -0.094 4.375 4.470 -0.001 0.000 0.225 170 S C 1.722 176.306 174.600 -0.027 0.000 1.030 170 S CA 1.132 59.341 58.200 0.015 0.000 0.999 170 S CB -0.384 62.819 63.200 0.004 0.000 0.844 170 S HN -0.043 nan 8.310 nan 0.000 0.459 171 A N 1.102 123.883 122.820 -0.065 0.000 1.968 171 A HA -0.149 4.018 4.320 -0.255 0.000 0.217 171 A C -1.096 176.223 177.584 -0.441 0.000 1.169 171 A CA 1.650 53.521 52.037 -0.276 0.000 0.638 171 A CB 1.122 19.906 19.000 -0.359 0.000 0.812 171 A HN -0.342 7.784 8.150 -0.017 0.015 0.446 172 Y N -5.354 114.975 120.300 0.047 0.000 2.584 172 Y HA 0.448 5.064 4.550 0.109 0.000 0.358 172 Y C -2.821 173.141 175.900 0.104 0.000 1.028 172 Y CA -3.757 54.406 58.100 0.105 0.000 1.148 172 Y CB -0.255 38.305 38.460 0.167 0.000 1.126 172 Y HN -0.605 7.750 8.280 0.125 0.000 0.658 173 P HA -0.057 4.538 4.420 0.109 -0.109 0.265 173 P C 0.681 178.056 177.300 0.125 0.000 1.193 173 P CA 0.936 64.106 63.100 0.117 0.000 0.765 173 P CB 0.305 32.045 31.700 0.067 0.000 0.823 174 G N 3.139 112.001 108.800 0.102 0.000 2.155 174 G HA2 -0.367 3.630 3.960 0.062 0.000 0.257 174 G HA3 -0.367 3.631 3.960 0.064 0.000 0.257 174 G C -0.037 174.915 174.900 0.087 0.000 0.983 174 G CA 0.893 46.039 45.100 0.078 0.000 0.676 174 G HN 0.569 8.918 8.290 0.097 0.000 0.528 175 Q N -2.466 117.423 119.800 0.147 0.000 2.210 175 Q HA 0.123 4.503 4.340 0.068 0.000 0.252 175 Q C -0.500 175.633 176.000 0.223 0.000 0.811 175 Q CA -0.300 55.597 55.803 0.157 0.000 0.953 175 Q CB 1.968 30.851 28.738 0.242 0.000 1.136 175 Q HN -0.558 7.779 8.270 0.180 0.042 0.491 176 I N 0.570 121.271 120.570 0.217 0.000 2.312 176 I HA 0.034 4.357 4.170 0.254 0.000 0.291 176 I C 0.066 176.267 176.117 0.140 0.000 1.031 176 I CA -1.749 59.672 61.300 0.202 0.000 1.293 176 I CB -1.123 36.980 38.000 0.173 0.000 1.403 176 I HN -0.379 7.949 8.210 0.197 0.000 0.484 177 T N 4.470 119.105 114.554 0.135 0.000 2.897 177 T HA 0.235 4.633 4.350 0.080 0.000 0.278 177 T C 1.987 176.747 174.700 0.100 0.000 0.981 177 T CA -0.849 61.310 62.100 0.097 0.000 0.973 177 T CB 1.157 70.073 68.868 0.081 0.000 1.092 177 T HN -0.242 8.097 8.240 0.164 0.000 0.543 178 S N 2.384 118.127 115.700 0.073 0.000 2.547 178 S HA -0.011 4.458 4.470 -0.001 0.000 0.235 178 S C 1.021 175.670 174.600 0.081 0.000 0.980 178 S CA 1.557 59.796 58.200 0.065 0.000 0.941 178 S CB -0.293 62.925 63.200 0.030 0.000 0.763 178 S HN 0.390 nan 8.310 nan 0.000 0.532 179 N N 0.180 118.944 118.700 0.105 0.000 2.251 179 N HA 0.157 4.977 4.740 0.133 0.000 0.217 179 N C -1.834 173.811 175.510 0.224 0.000 1.124 179 N CA -0.573 52.572 53.050 0.159 0.000 0.843 179 N CB 0.822 39.419 38.487 0.184 0.000 1.024 179 N HN -0.379 7.983 8.380 0.102 0.079 0.501 180 M N -1.180 118.541 119.600 0.202 0.000 2.550 180 M HA 0.725 5.492 4.480 0.140 -0.203 0.292 180 M C -2.326 174.119 176.300 0.242 0.000 1.221 180 M CA -0.319 55.082 55.300 0.168 0.000 0.873 180 M CB 5.077 37.754 32.600 0.128 0.000 1.727 180 M HN -0.785 7.444 8.290 0.182 0.171 0.459 181 F N -4.960 115.042 119.950 0.085 0.000 2.626 181 F HA 0.622 5.185 4.527 0.060 0.000 0.311 181 F C -2.643 173.213 175.800 0.094 0.000 1.088 181 F CA -2.122 55.926 58.000 0.079 0.000 0.949 181 F CB 2.480 41.529 39.000 0.082 0.000 1.322 181 F HN 0.231 8.439 8.300 -0.153 0.000 0.461 182 c N -0.004 118.740 118.600 0.241 0.000 2.370 182 c HA 1.009 5.811 4.570 0.046 -0.205 0.354 182 c C -0.682 173.614 174.090 0.343 0.000 1.218 182 c CA -0.688 55.742 56.329 0.169 0.000 2.154 182 c CB 1.572 44.159 42.510 0.127 0.000 2.391 182 c HN 0.752 9.166 8.230 0.306 0.000 0.540 183 A N 1.387 124.404 122.820 0.329 0.000 2.549 183 A HA 1.006 5.602 4.320 0.209 -0.150 0.297 183 A C -1.772 175.933 177.584 0.202 0.000 1.061 183 A CA -1.559 50.624 52.037 0.242 0.000 0.690 183 A CB 3.422 22.496 19.000 0.125 0.000 1.287 183 A HN 0.079 8.446 8.150 0.362 0.000 0.402 184 G N 0.265 109.136 108.800 0.120 0.000 1.954 184 G HA2 -0.221 3.806 3.960 0.112 0.000 0.169 184 G HA3 -0.221 3.789 3.960 0.083 0.000 0.169 184 G C -2.101 172.838 174.900 0.067 0.000 1.013 184 G CA 0.443 45.601 45.100 0.096 0.000 1.258 184 G HN 0.237 8.588 8.290 0.101 0.000 0.442 185 L N -0.751 120.481 121.223 0.016 0.000 2.902 185 L HA 0.393 4.730 4.340 -0.005 0.000 0.254 185 L C 0.535 177.403 176.870 -0.004 0.000 1.115 185 L CA 0.781 55.621 54.840 0.000 0.000 0.947 185 L CB 1.434 43.489 42.059 -0.006 0.000 1.369 185 L HN -0.081 8.160 8.230 0.019 0.000 0.538 186 E N -1.779 118.423 120.200 0.003 0.000 2.482 186 E HA -0.107 4.242 4.350 -0.003 0.000 0.196 186 E C 0.680 177.282 176.600 0.003 0.000 1.047 186 E CA 0.718 57.119 56.400 0.001 0.000 0.869 186 E CB 0.072 29.774 29.700 0.004 0.000 0.836 186 E HN 0.016 8.344 8.360 0.007 0.036 0.520 187 G N -1.895 106.909 108.800 0.007 0.000 2.757 187 G HA2 -0.254 3.734 3.960 0.006 0.000 0.638 187 G HA3 -0.254 3.760 3.960 0.012 -0.047 0.638 187 G C -0.246 174.662 174.900 0.014 0.000 1.344 187 G CA -0.171 44.934 45.100 0.010 0.000 0.855 187 G HN -0.455 7.668 8.290 0.009 0.173 0.537 188 G N -0.092 108.717 108.800 0.015 0.000 2.140 188 G HA2 -0.478 3.490 3.960 0.014 -0.166 0.211 188 G HA3 -0.478 3.489 3.960 0.012 0.000 0.211 188 G C -1.984 172.928 174.900 0.020 0.000 1.013 188 G CA -0.091 45.018 45.100 0.015 0.000 0.705 188 G HN 0.141 8.329 8.290 0.014 0.110 0.508 189 D N -3.415 117.013 120.400 0.047 0.000 5.265 189 D HA -0.113 4.582 4.640 0.092 0.000 0.332 189 D C -2.227 174.112 176.300 0.065 0.000 1.442 189 D CA 0.316 54.356 54.000 0.067 0.000 1.249 189 D CB 0.865 41.696 40.800 0.052 0.000 1.658 189 D HN -0.447 7.945 8.370 0.037 0.000 0.634 190 S N 0.102 115.863 115.700 0.102 0.000 2.652 190 S HA 0.366 4.969 4.470 0.069 -0.091 0.270 190 S C 0.720 175.353 174.600 0.055 0.000 1.243 190 S CA -0.150 58.104 58.200 0.091 0.000 0.999 190 S CB 0.107 63.405 63.200 0.163 0.000 0.973 190 S HN 0.255 8.651 8.310 0.143 0.000 0.544 191 c N 0.119 118.756 118.600 0.062 0.000 3.275 191 c HA 0.381 4.950 4.570 -0.001 0.000 0.373 191 c C -1.202 172.955 174.090 0.111 0.000 1.934 191 c CA -0.658 55.707 56.329 0.060 0.000 1.228 191 c CB 2.475 44.997 42.510 0.020 0.000 2.317 191 c HN 0.055 nan 8.230 nan 0.000 0.437 192 Q N 0.659 120.535 119.800 0.127 0.000 2.286 192 Q HA -0.161 4.302 4.340 0.206 0.000 0.290 192 Q C 0.824 177.011 176.000 0.312 0.000 1.049 192 Q CA 1.353 57.282 55.803 0.209 0.000 0.923 192 Q CB -0.266 28.607 28.738 0.225 0.000 1.183 192 Q HN 0.731 9.058 8.270 0.095 0.000 0.383 193 G N 4.697 113.698 108.800 0.334 0.000 2.217 193 G HA2 -0.386 3.906 3.960 0.554 0.000 0.246 193 G HA3 -0.386 3.791 3.960 0.363 0.000 0.246 193 G C 0.332 175.472 174.900 0.401 0.000 0.990 193 G CA 0.825 46.177 45.100 0.420 0.000 0.627 193 G HN 0.737 9.203 8.290 0.293 0.000 0.522 194 D N 1.190 121.754 120.400 0.274 0.000 2.333 194 D HA 0.008 4.791 4.640 0.238 0.000 0.208 194 D C 0.075 176.485 176.300 0.183 0.000 0.984 194 D CA 1.356 55.484 54.000 0.214 0.000 0.873 194 D CB 0.383 41.270 40.800 0.145 0.000 0.935 194 D HN -0.039 8.394 8.370 0.244 0.083 0.521 195 S N -0.816 114.998 115.700 0.190 0.000 2.573 195 S HA -0.365 4.355 4.470 0.189 -0.137 0.297 195 S C 1.139 175.766 174.600 0.045 0.000 1.280 195 S CA 2.619 60.915 58.200 0.160 0.000 1.061 195 S CB -0.262 63.089 63.200 0.252 0.000 0.812 195 S HN -0.285 8.111 8.310 0.218 0.045 0.500 196 G N 4.620 113.432 108.800 0.020 0.000 2.253 196 G HA2 -0.446 3.596 3.960 -0.054 0.000 0.251 196 G HA3 -0.446 3.573 3.960 -0.023 -0.072 0.251 196 G C -0.243 174.694 174.900 0.062 0.000 0.998 196 G CA 0.418 45.514 45.100 -0.007 0.000 0.621 196 G HN 0.551 8.878 8.290 0.063 0.000 0.524 197 G N 0.858 109.719 108.800 0.102 0.000 2.621 197 G HA2 0.348 4.377 3.960 0.116 0.000 0.271 197 G HA3 0.348 4.380 3.960 0.120 0.000 0.271 197 G C -2.633 172.347 174.900 0.133 0.000 1.236 197 G CA -1.975 43.197 45.100 0.119 0.000 0.958 197 G HN -0.428 7.837 8.290 0.109 0.091 0.512 198 P HA 0.231 4.733 4.420 0.136 0.000 0.281 198 P C -1.572 175.786 177.300 0.097 0.000 1.249 198 P CA -0.810 62.381 63.100 0.151 0.000 0.810 198 P CB 1.520 33.388 31.700 0.280 0.000 1.008 199 V N 1.990 121.942 119.914 0.063 0.000 2.349 199 V HA 0.292 4.556 4.120 -0.029 -0.162 0.284 199 V C -1.301 174.808 176.094 0.026 0.000 1.014 199 V CA -1.348 60.950 62.300 -0.004 0.000 0.826 199 V CB 0.806 32.570 31.823 -0.098 0.000 1.009 199 V HN 0.090 8.331 8.190 0.086 0.000 0.431 200 V N 7.600 127.524 119.914 0.016 0.000 2.417 200 V HA 0.586 4.880 4.120 -0.047 -0.202 0.291 200 V C -1.306 174.779 176.094 -0.015 0.000 1.024 200 V CA -1.862 60.425 62.300 -0.022 0.000 0.861 200 V CB 1.981 33.779 31.823 -0.041 0.000 0.985 200 V HN 0.381 8.589 8.190 0.030 0.000 0.436 201 c N 5.835 124.414 118.600 -0.036 0.000 2.431 201 c HA 0.422 4.976 4.570 -0.027 0.000 0.321 201 c C 0.660 174.725 174.090 -0.042 0.000 1.202 201 c CA -1.257 55.049 56.329 -0.039 0.000 1.398 201 c CB 2.026 44.496 42.510 -0.066 0.000 2.047 201 c HN 0.345 8.547 8.230 -0.047 0.000 0.465 202 S N 3.251 118.933 115.700 -0.029 0.000 3.614 202 S HA -0.322 4.137 4.470 -0.018 0.000 0.360 202 S C 0.231 174.813 174.600 -0.030 0.000 1.023 202 S CA 0.964 59.148 58.200 -0.026 0.000 1.114 202 S CB -1.821 61.360 63.200 -0.032 0.000 0.907 202 S HN 1.138 9.435 8.310 -0.022 0.000 0.470 203 G N -3.095 105.685 108.800 -0.032 0.000 2.155 203 G HA2 -0.464 3.477 3.960 -0.033 0.000 0.257 203 G HA3 -0.464 3.469 3.960 -0.045 0.000 0.257 203 G C -1.347 173.502 174.900 -0.084 0.000 0.983 203 G CA 0.312 45.383 45.100 -0.047 0.000 0.676 203 G HN 0.292 8.548 8.290 -0.024 0.019 0.528 210 Q N 0.857 120.686 119.800 0.047 0.000 2.392 210 Q HA 0.189 4.575 4.340 0.076 0.000 0.219 210 Q C -0.221 175.950 176.000 0.285 0.000 0.895 210 Q CA 0.251 56.108 55.803 0.089 0.000 0.929 210 Q CB 2.658 31.380 28.738 -0.027 0.000 1.077 210 Q HN 0.237 8.525 8.270 0.031 0.000 0.532 211 G N -2.990 105.987 108.800 0.296 0.000 2.672 211 G HA2 0.630 4.819 3.960 0.383 0.000 0.292 211 G HA3 0.630 5.105 3.960 0.429 -0.258 0.292 211 G C -3.161 171.857 174.900 0.197 0.000 1.375 211 G CA -0.789 44.520 45.100 0.349 0.000 0.890 211 G HN -0.402 8.004 8.290 0.194 0.000 0.476 212 I N -0.614 120.073 120.570 0.195 0.000 2.498 212 I HA 0.570 5.038 4.170 0.165 -0.200 0.290 212 I C -0.391 175.874 176.117 0.246 0.000 1.032 212 I CA -1.461 59.943 61.300 0.174 0.000 1.073 212 I CB 4.254 42.319 38.000 0.108 0.000 1.251 212 I HN -0.411 7.915 8.210 0.192 0.000 0.426 213 V N 6.438 126.512 119.914 0.267 0.000 2.475 213 V HA -0.259 4.025 4.120 0.273 0.000 0.292 213 V C -1.033 175.132 176.094 0.118 0.000 1.003 213 V CA 2.094 64.530 62.300 0.227 0.000 1.120 213 V CB -1.042 30.913 31.823 0.220 0.000 0.937 213 V HN 0.151 8.476 8.190 0.225 0.000 0.476 214 S N 8.893 124.565 115.700 -0.045 0.000 3.334 214 S HA 0.384 5.065 4.470 0.352 0.000 0.224 214 S C -1.427 173.270 174.600 0.160 0.000 0.959 214 S CA -0.019 58.271 58.200 0.150 0.000 0.815 214 S CB 2.679 65.960 63.200 0.136 0.000 0.861 214 S HN -0.030 8.086 8.310 -0.323 0.000 0.596 215 W N -2.960 118.170 121.300 -0.283 0.000 2.895 215 W HA 0.266 4.789 4.660 -0.228 0.000 0.377 215 W C -2.885 173.442 176.519 -0.319 0.000 1.191 215 W CA -0.711 56.468 57.345 -0.277 0.000 1.179 215 W CB 1.278 30.572 29.460 -0.276 0.000 1.469 215 W HN -0.036 7.881 8.180 -0.438 0.000 0.577 216 G N -2.595 106.214 108.800 0.014 0.000 2.348 216 G HA2 0.050 3.911 3.960 -0.165 0.000 0.296 216 G HA3 0.050 3.651 3.960 -0.599 0.000 0.296 216 G C -2.288 172.745 174.900 0.222 0.000 1.258 216 G CA 0.190 45.200 45.100 -0.150 0.000 0.868 216 G HN -0.119 8.336 8.290 0.274 0.000 0.488 220 c N 1.068 119.692 118.600 0.040 0.000 2.551 220 c HA 0.398 5.118 4.570 0.030 -0.133 0.332 220 c C -0.941 173.163 174.090 0.024 0.000 1.139 220 c CA -1.257 55.090 56.329 0.030 0.000 1.328 220 c CB 0.685 43.208 42.510 0.023 0.000 1.903 220 c HN 0.282 8.534 8.230 0.037 0.000 0.459 221 A N 6.810 129.646 122.820 0.026 0.000 1.758 221 A HA -0.355 3.981 4.320 0.026 0.000 0.226 221 A C -2.166 175.428 177.584 0.016 0.000 1.327 221 A CA 0.445 52.496 52.037 0.022 0.000 0.681 221 A CB -0.402 18.608 19.000 0.017 0.000 1.173 221 A HN 0.414 8.924 8.150 0.030 -0.341 0.234 222 K N 3.415 123.809 120.400 -0.010 0.000 2.159 222 K HA 0.110 4.551 4.320 -0.015 -0.131 0.266 222 K C -0.121 176.453 176.600 -0.043 0.000 0.975 222 K CA -1.208 55.068 56.287 -0.019 0.000 0.865 222 K CB 1.482 33.972 32.500 -0.017 0.000 1.087 222 K HN -0.154 8.092 8.250 -0.007 0.000 0.446 223 N N 2.293 120.962 118.700 -0.052 0.000 2.753 223 N HA -0.488 4.203 4.740 -0.080 0.000 0.251 223 N C -2.016 173.388 175.510 -0.177 0.000 1.097 223 N CA 2.076 55.070 53.050 -0.094 0.000 0.786 223 N CB -0.196 38.236 38.487 -0.091 0.000 1.137 223 N HN 0.690 8.943 8.380 -0.037 0.106 0.566 224 K N -2.869 117.455 120.400 -0.127 0.000 2.920 224 K HA 0.568 4.644 4.320 -0.406 0.000 0.175 224 K C -2.699 173.919 176.600 0.030 0.000 1.099 224 K CA -3.480 52.716 56.287 -0.152 0.000 0.939 224 K CB -0.092 32.368 32.500 -0.068 0.000 1.148 224 K HN -0.739 7.411 8.250 -0.070 0.058 0.613 225 P HA -0.035 4.422 4.420 0.061 0.000 0.273 225 P C -0.486 176.845 177.300 0.051 0.000 1.250 225 P CA -0.578 62.569 63.100 0.079 0.000 0.793 225 P CB 1.008 32.759 31.700 0.086 0.000 1.011 226 G N -3.116 105.675 108.800 -0.015 0.000 2.491 226 G HA2 0.067 3.930 3.960 -0.277 0.000 0.242 226 G HA3 0.067 3.799 3.960 -0.380 0.000 0.242 226 G C -1.037 173.511 174.900 -0.587 0.000 1.266 226 G CA -0.338 44.577 45.100 -0.308 0.000 0.844 226 G HN -0.230 8.159 8.290 0.067 -0.059 0.571 227 V N 2.452 121.697 119.914 -1.116 0.000 2.513 227 V HA 0.555 4.342 4.120 -0.821 -0.160 0.299 227 V C -1.023 174.298 176.094 -1.288 0.000 1.035 227 V CA -2.064 59.520 62.300 -1.193 0.000 0.889 227 V CB 1.684 32.397 31.823 -1.850 0.000 0.988 227 V HN 0.299 7.816 8.190 -1.122 0.000 0.440 228 Y N 4.679 124.586 120.300 -0.654 0.000 2.477 228 Y HA 0.488 4.970 4.550 -0.365 -0.151 0.347 228 Y C 0.179 175.820 175.900 -0.432 0.000 0.981 228 Y CA -1.956 55.783 58.100 -0.602 0.000 1.033 228 Y CB 4.042 41.867 38.460 -1.057 0.000 1.245 228 Y HN 0.856 8.731 8.280 -0.676 0.000 0.455 229 T N 5.241 119.790 114.554 -0.008 0.000 2.888 229 T HA -0.077 4.494 4.350 0.136 -0.139 0.301 229 T C -0.483 174.380 174.700 0.272 0.000 1.001 229 T CA 1.810 63.982 62.100 0.119 0.000 1.147 229 T CB 0.318 69.231 68.868 0.075 0.000 0.931 229 T HN 0.199 8.455 8.240 0.026 0.000 0.541 230 K N 8.301 128.946 120.400 0.408 0.000 2.150 230 K HA 0.089 4.822 4.320 0.687 0.000 0.261 230 K C 1.090 177.956 176.600 0.443 0.000 1.127 230 K CA -0.735 55.855 56.287 0.506 0.000 0.989 230 K CB -0.246 32.498 32.500 0.406 0.000 1.475 230 K HN 0.033 8.512 8.250 0.381 0.000 0.391 231 V N 5.384 125.537 119.914 0.398 0.000 2.469 231 V HA -0.456 3.970 4.120 0.508 0.000 0.251 231 V C 1.518 177.786 176.094 0.290 0.000 1.064 231 V CA 3.399 65.924 62.300 0.375 0.000 1.066 231 V CB -0.876 31.094 31.823 0.244 0.000 0.667 231 V HN 0.261 8.693 8.190 0.402 0.000 0.461 232 c N -3.581 115.116 118.600 0.161 0.000 2.409 232 c HA -0.225 4.391 4.570 0.077 0.000 0.284 232 c C 1.898 175.999 174.090 0.017 0.000 1.354 232 c CA 1.446 57.818 56.329 0.072 0.000 1.787 232 c CB -2.012 40.509 42.510 0.018 0.000 1.900 232 c HN 0.520 8.818 8.230 0.160 0.028 0.520 233 N N 1.056 119.715 118.700 -0.068 0.000 2.494 233 N HA -0.116 4.501 4.740 -0.206 0.000 0.182 233 N C 0.451 175.682 175.510 -0.464 0.000 1.076 233 N CA 1.415 54.269 53.050 -0.327 0.000 0.908 233 N CB -0.244 37.920 38.487 -0.538 0.000 0.967 233 N HN -0.389 7.951 8.380 0.003 0.042 0.449 234 Y N -4.737 115.642 120.300 0.131 0.000 2.481 234 Y HA 0.136 4.840 4.550 0.257 0.000 0.247 234 Y C 0.229 176.281 175.900 0.253 0.000 1.151 234 Y CA -0.440 57.802 58.100 0.236 0.000 1.238 234 Y CB 0.537 39.164 38.460 0.278 0.000 1.179 234 Y HN -0.349 7.817 8.280 0.114 0.182 0.524 235 V N 0.449 120.497 119.914 0.224 0.000 2.332 235 V HA -0.602 3.609 4.120 0.151 0.000 0.248 235 V C 2.574 178.736 176.094 0.113 0.000 1.055 235 V CA 3.899 66.284 62.300 0.142 0.000 1.038 235 V CB -0.668 31.201 31.823 0.077 0.000 0.651 235 V HN -0.059 8.226 8.190 0.158 0.000 0.450 236 S N 2.028 117.801 115.700 0.122 0.000 2.356 236 S HA -0.102 4.367 4.470 -0.001 0.000 0.223 236 S C 1.752 176.432 174.600 0.134 0.000 1.032 236 S CA 1.827 60.085 58.200 0.097 0.000 1.005 236 S CB -0.602 62.651 63.200 0.088 0.000 0.867 236 S HN 0.119 nan 8.310 nan 0.000 0.449 237 W N 2.809 124.146 121.300 0.062 0.000 2.355 237 W HA -0.339 4.334 4.660 0.023 0.000 0.309 237 W C 1.276 177.795 176.519 0.000 0.000 1.206 237 W CA 2.624 60.006 57.345 0.061 0.000 1.284 237 W CB 0.079 29.648 29.460 0.182 0.000 1.145 237 W HN -0.315 8.116 8.180 0.418 0.000 0.502 238 I N -1.017 119.495 120.570 -0.096 0.000 2.127 238 I HA -0.762 2.897 4.170 -0.852 0.000 0.241 238 I C 1.922 177.772 176.117 -0.445 0.000 1.075 238 I CA 4.461 65.499 61.300 -0.436 0.000 1.334 238 I CB -0.266 37.654 38.000 -0.134 0.000 1.040 238 I HN 0.102 8.454 8.210 0.237 0.000 0.405 239 K N -1.267 118.994 120.400 -0.231 0.000 2.057 239 K HA -0.483 3.694 4.320 -0.239 0.000 0.207 239 K C 2.761 179.220 176.600 -0.236 0.000 1.049 239 K CA 3.811 59.972 56.287 -0.209 0.000 0.931 239 K CB -0.231 32.207 32.500 -0.104 0.000 0.714 239 K HN -0.248 7.923 8.250 -0.132 0.000 0.440 240 Q N -2.855 116.820 119.800 -0.209 0.000 2.119 240 Q HA -0.270 3.989 4.340 -0.134 0.000 0.201 240 Q C 2.050 177.887 176.000 -0.272 0.000 0.972 240 Q CA 2.977 58.673 55.803 -0.179 0.000 0.847 240 Q CB 0.012 28.692 28.738 -0.095 0.000 0.903 240 Q HN -0.278 7.886 8.270 -0.177 0.000 0.433 241 T N 0.275 114.544 114.554 -0.474 0.000 2.777 241 T HA -0.208 3.916 4.350 -0.377 0.000 0.266 241 T C 2.348 176.727 174.700 -0.535 0.000 1.040 241 T CA 4.148 65.918 62.100 -0.550 0.000 1.141 241 T CB 0.227 68.523 68.868 -0.954 0.000 0.868 241 T HN -0.351 7.552 8.240 -0.561 0.000 0.444 242 I N -2.618 117.523 120.570 -0.714 0.000 2.830 242 I HA -0.086 3.548 4.170 -0.893 0.000 0.263 242 I C 1.298 177.255 176.117 -0.266 0.000 1.230 242 I CA 2.619 63.460 61.300 -0.765 0.000 1.480 242 I CB -0.911 36.410 38.000 -1.132 0.000 1.095 242 I HN -0.217 7.562 8.210 -0.718 0.000 0.455 243 A N -0.442 122.253 122.820 -0.209 0.000 2.168 243 A HA -0.088 4.196 4.320 -0.061 0.000 0.215 243 A C 0.120 177.677 177.584 -0.044 0.000 1.152 243 A CA 1.752 53.734 52.037 -0.092 0.000 0.716 243 A CB -0.174 18.772 19.000 -0.090 0.000 0.794 243 A HN -0.304 7.658 8.150 -0.261 0.031 0.465 244 S N -3.477 112.193 115.700 -0.050 0.000 2.780 244 S HA 0.278 4.751 4.470 0.006 0.000 0.248 244 S C -1.344 173.282 174.600 0.043 0.000 1.036 244 S CA -0.123 58.073 58.200 -0.007 0.000 1.061 244 S CB 1.013 64.198 63.200 -0.026 0.000 1.037 244 S HN -0.483 7.593 8.310 -0.097 0.176 0.584 245 N N 0.000 118.767 118.700 0.112 0.000 1.763 245 N HA 0.000 4.831 4.740 0.152 0.000 0.220 245 N CA 0.000 53.185 53.050 0.226 0.000 0.885 245 N CB 0.000 38.673 38.487 0.310 0.000 1.341 245 N HN 0.000 8.443 8.380 0.105 0.000 0.667