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 2cr9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKSE KRMKLTLKGG AAVDPDSGLE HSAHVLEKGG KVFSATLGLV DATA SEQUENCE DIVKGTNSYY KLQLLEDDKE NRYWIFRSWG RVGTVIGSNK LEQMPSKEDA DATA SEQUENCE IEHFMKLYEE KTGNAWHSKN FTKYPKKFYP LEISGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -0.547 115.151 115.700 -0.003 0.000 2.680 2 S HA 0.581 5.049 4.470 -0.003 0.000 0.284 2 S C -1.865 172.734 174.600 -0.003 0.000 1.055 2 S CA -0.457 57.741 58.200 -0.003 0.000 0.849 2 S CB 1.736 64.934 63.200 -0.003 0.000 1.068 2 S HN 0.664 8.972 8.310 -0.003 0.000 0.453 3 S N 0.091 115.789 115.700 -0.003 0.000 2.656 3 S HA 0.732 5.200 4.470 -0.003 0.000 0.265 3 S C -1.958 172.640 174.600 -0.003 0.000 1.110 3 S CA 0.221 58.419 58.200 -0.003 0.000 0.821 3 S CB 1.760 64.958 63.200 -0.003 0.000 1.099 3 S HN 0.596 8.904 8.310 -0.003 0.000 0.471 4 G N 1.090 109.888 108.800 -0.003 0.000 2.489 4 G HA2 0.577 4.534 3.960 -0.004 0.000 0.291 4 G HA3 0.577 4.535 3.960 -0.003 0.000 0.291 4 G C -2.327 172.571 174.900 -0.003 0.000 1.487 4 G CA -0.250 44.848 45.100 -0.004 0.000 0.795 4 G HN 0.514 8.802 8.290 -0.003 0.000 0.513 5 S N -1.188 114.509 115.700 -0.004 0.000 2.645 5 S HA 0.738 5.206 4.470 -0.003 0.000 0.268 5 S C -1.376 173.222 174.600 -0.004 0.000 1.110 5 S CA -0.154 58.044 58.200 -0.003 0.000 0.823 5 S CB 1.687 64.885 63.200 -0.003 0.000 1.091 5 S HN 0.554 8.862 8.310 -0.004 0.000 0.466 6 S N -0.603 115.094 115.700 -0.004 0.000 2.643 6 S HA 0.775 5.242 4.470 -0.004 0.000 0.266 6 S C -2.135 172.463 174.600 -0.003 0.000 1.130 6 S CA -0.160 58.038 58.200 -0.004 0.000 0.817 6 S CB 1.402 64.600 63.200 -0.004 0.000 1.107 6 S HN 0.468 8.776 8.310 -0.003 0.000 0.471 7 G N 0.667 109.465 108.800 -0.004 0.000 2.547 7 G HA2 0.539 4.497 3.960 -0.003 0.000 0.291 7 G HA3 0.539 4.497 3.960 -0.003 0.000 0.291 7 G C -2.615 172.283 174.900 -0.004 0.000 1.471 7 G CA -0.390 44.708 45.100 -0.003 0.000 0.798 7 G HN 0.281 8.569 8.290 -0.004 0.000 0.504 8 K N 0.044 120.442 120.400 -0.003 0.000 2.651 8 K HA 0.486 4.804 4.320 -0.004 0.000 0.259 8 K C -1.809 174.789 176.600 -0.003 0.000 1.017 8 K CA -0.533 55.752 56.287 -0.003 0.000 0.897 8 K CB 1.517 34.014 32.500 -0.004 0.000 1.262 8 K HN 0.758 9.006 8.250 -0.003 0.000 0.460 9 S N 2.214 117.913 115.700 -0.003 0.000 2.582 9 S HA 0.362 4.831 4.470 -0.003 0.000 0.296 9 S C -1.911 172.687 174.600 -0.003 0.000 1.118 9 S CA -0.604 57.595 58.200 -0.003 0.000 0.947 9 S CB 1.505 64.703 63.200 -0.002 0.000 1.131 9 S HN 0.217 8.525 8.310 -0.003 0.000 0.453 10 E N 1.517 121.715 120.200 -0.003 0.000 2.407 10 E HA 0.165 4.514 4.350 -0.002 0.000 0.279 10 E C -1.634 174.965 176.600 -0.002 0.000 1.012 10 E CA -0.321 56.077 56.400 -0.002 0.000 0.800 10 E CB 1.986 31.685 29.700 -0.003 0.000 1.276 10 E HN 0.172 8.531 8.360 -0.002 0.000 0.452 11 K N 1.976 122.375 120.400 -0.002 0.000 2.507 11 K HA 0.253 4.572 4.320 -0.001 0.000 0.253 11 K C -0.982 175.618 176.600 -0.001 0.000 0.969 11 K CA -0.719 55.567 56.287 -0.001 0.000 0.908 11 K CB 0.900 33.400 32.500 -0.001 0.000 1.127 11 K HN 0.318 8.567 8.250 -0.002 0.000 0.437 12 R N 4.397 124.896 120.500 -0.001 0.000 2.402 12 R HA -0.145 4.194 4.340 -0.001 0.000 0.331 12 R C -0.305 175.995 176.300 0.000 0.000 1.040 12 R CA 0.364 56.463 56.100 -0.001 0.000 0.980 12 R CB -0.145 30.154 30.300 -0.001 0.000 0.967 12 R HN 0.315 8.584 8.270 -0.001 0.000 0.440 13 M N 4.493 124.093 119.600 0.000 0.000 2.066 13 M HA 0.096 4.577 4.480 0.001 0.000 0.264 13 M C -0.965 175.336 176.300 0.002 0.000 0.886 13 M CA -0.453 54.847 55.300 0.001 0.000 0.810 13 M CB 0.396 32.996 32.600 0.001 0.000 1.451 13 M HN 0.321 8.611 8.290 0.000 0.000 0.373 14 K N 1.500 121.902 120.400 0.003 0.000 5.420 14 K HA -0.266 4.057 4.320 0.005 0.000 0.407 14 K C -1.841 174.762 176.600 0.005 0.000 1.074 14 K CA 0.587 56.876 56.287 0.004 0.000 1.247 14 K CB -0.334 32.169 32.500 0.004 0.000 1.725 14 K HN 0.379 8.630 8.250 0.003 0.000 0.408 15 L N 1.712 122.938 121.223 0.004 0.000 2.565 15 L HA 0.139 4.484 4.340 0.007 0.000 0.261 15 L C -1.375 175.496 176.870 0.003 0.000 0.932 15 L CA 0.426 55.269 54.840 0.004 0.000 0.878 15 L CB 2.003 44.063 42.059 0.002 0.000 1.333 15 L HN -0.414 7.819 8.230 0.004 0.000 0.409 16 T N 2.842 117.399 114.554 0.005 0.000 3.250 16 T HA 0.114 4.460 4.350 -0.006 0.000 0.391 16 T C -0.830 173.860 174.700 -0.016 0.000 1.502 16 T CA -0.732 61.368 62.100 -0.001 0.000 1.320 16 T CB -0.458 68.416 68.868 0.010 0.000 1.102 16 T HN 0.115 8.362 8.240 0.012 0.000 0.610 17 L N 5.433 126.639 121.223 -0.029 0.000 2.295 17 L HA 0.163 4.465 4.340 -0.063 0.000 0.288 17 L C -0.387 176.430 176.870 -0.088 0.000 1.079 17 L CA -0.104 54.703 54.840 -0.055 0.000 0.830 17 L CB -0.862 41.175 42.059 -0.036 0.000 1.200 17 L HN 0.389 8.606 8.230 -0.021 0.000 0.438 18 K N 4.927 125.230 120.400 -0.163 0.000 2.711 18 K HA 0.253 4.490 4.320 -0.138 0.000 0.294 18 K C -1.868 174.541 176.600 -0.319 0.000 1.037 18 K CA -0.247 55.938 56.287 -0.171 0.000 0.858 18 K CB 2.493 34.938 32.500 -0.093 0.000 1.521 18 K HN 0.156 8.266 8.250 -0.234 0.000 0.386 19 G N -1.038 107.631 108.800 -0.218 0.000 3.021 19 G HA2 0.407 4.165 3.960 -0.336 0.000 0.290 19 G HA3 0.407 4.247 3.960 -0.200 0.000 0.290 19 G C -2.509 172.350 174.900 -0.069 0.000 1.291 19 G CA -0.162 44.810 45.100 -0.215 0.000 0.834 19 G HN 0.008 8.218 8.290 -0.134 0.000 0.564 20 G N -1.261 107.527 108.800 -0.019 0.000 3.311 20 G HA2 0.022 3.990 3.960 0.013 0.000 0.130 20 G HA3 0.022 4.342 3.960 0.046 -0.332 0.130 20 G C -1.639 173.281 174.900 0.034 0.000 1.323 20 G CA 0.845 45.958 45.100 0.022 0.000 1.262 20 G HN 0.042 8.324 8.290 -0.013 0.000 0.678 21 A N 1.150 124.005 122.820 0.059 0.000 2.257 21 A HA 0.286 4.636 4.320 0.049 0.000 0.289 21 A C -1.168 176.436 177.584 0.033 0.000 1.095 21 A CA -0.928 51.144 52.037 0.058 0.000 0.836 21 A CB 1.014 20.071 19.000 0.095 0.000 1.111 21 A HN -0.034 8.273 8.150 0.078 -0.111 0.497 22 A N -0.293 122.537 122.820 0.017 0.000 2.304 22 A HA 0.215 4.524 4.320 -0.018 0.000 0.301 22 A C -0.891 176.667 177.584 -0.043 0.000 1.132 22 A CA -0.669 51.358 52.037 -0.016 0.000 0.819 22 A CB 0.613 19.599 19.000 -0.023 0.000 1.094 22 A HN 0.201 8.366 8.150 0.025 0.000 0.492 23 V N 0.579 120.441 119.914 -0.087 0.000 2.837 23 V HA 0.105 4.133 4.120 -0.152 0.000 0.310 23 V C -0.897 175.057 176.094 -0.234 0.000 1.059 23 V CA -1.444 60.758 62.300 -0.163 0.000 1.004 23 V CB 2.096 33.818 31.823 -0.169 0.000 1.045 23 V HN 0.096 8.236 8.190 -0.084 0.000 0.465 24 D N 3.283 123.460 120.400 -0.372 0.000 2.345 24 D HA 0.253 4.739 4.640 -0.256 0.000 0.247 24 D C -0.798 175.291 176.300 -0.350 0.000 1.108 24 D CA -2.031 51.734 54.000 -0.392 0.000 0.894 24 D CB 1.463 41.849 40.800 -0.690 0.000 1.203 24 D HN 0.121 8.199 8.370 -0.487 0.000 0.430 25 P HA -0.110 4.171 4.420 -0.310 -0.047 0.225 25 P C -0.344 176.864 177.300 -0.153 0.000 1.156 25 P CA 1.253 64.224 63.100 -0.215 0.000 0.787 25 P CB 0.551 32.174 31.700 -0.128 0.000 0.802 26 D N -3.878 116.450 120.400 -0.120 0.000 2.312 26 D HA -0.194 4.435 4.640 -0.019 0.000 0.211 26 D C 0.527 176.818 176.300 -0.015 0.000 0.964 26 D CA 1.662 55.647 54.000 -0.025 0.000 0.877 26 D CB -0.582 40.262 40.800 0.073 0.000 0.924 26 D HN -0.117 8.137 8.370 -0.142 0.030 0.515 27 S N -0.888 114.721 115.700 -0.150 0.000 2.436 27 S HA -0.095 4.406 4.470 0.051 0.000 0.228 27 S C 1.184 175.671 174.600 -0.188 0.000 1.014 27 S CA 1.222 59.335 58.200 -0.145 0.000 0.950 27 S CB 1.588 64.576 63.200 -0.354 0.000 0.784 27 S HN -0.607 7.373 8.310 -0.289 0.156 0.504 28 G N 1.234 109.911 108.800 -0.206 0.000 2.148 28 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.254 28 G HA3 -0.306 3.628 3.960 -0.044 0.000 0.254 28 G C -0.613 174.176 174.900 -0.186 0.000 0.981 28 G CA 0.792 45.829 45.100 -0.105 0.000 0.670 28 G HN -0.516 7.514 8.290 -0.244 0.113 0.528 29 L N -2.670 118.344 121.223 -0.348 0.000 2.906 29 L HA 0.155 4.341 4.340 -0.256 0.000 0.255 29 L C 0.649 177.338 176.870 -0.302 0.000 1.166 29 L CA -0.571 54.072 54.840 -0.328 0.000 0.977 29 L CB -0.680 41.131 42.059 -0.412 0.000 1.313 29 L HN -0.376 7.589 8.230 -0.365 0.046 0.549 30 E N -0.572 119.333 120.200 -0.493 0.000 2.347 30 E HA -0.225 3.973 4.350 -0.254 0.000 0.196 30 E C -0.227 176.189 176.600 -0.307 0.000 1.008 30 E CA 2.104 58.257 56.400 -0.411 0.000 0.852 30 E CB 0.031 29.461 29.700 -0.450 0.000 0.783 30 E HN 0.115 8.015 8.360 -0.670 0.057 0.505 31 H N -6.492 112.529 119.070 -0.080 0.000 2.674 31 H HA 0.311 4.843 4.556 -0.040 0.000 0.274 31 H C -0.826 174.470 175.328 -0.054 0.000 1.121 31 H CA -2.336 53.678 56.048 -0.057 0.000 1.132 31 H CB -0.911 28.816 29.762 -0.057 0.000 1.606 31 H HN -0.391 7.445 8.280 -0.686 0.033 0.558 32 S N -0.589 115.165 115.700 0.091 0.000 3.325 32 S HA 0.081 4.585 4.470 0.058 0.000 0.254 32 S C -0.988 173.618 174.600 0.011 0.000 1.084 32 S CA 0.830 59.055 58.200 0.041 0.000 0.786 32 S CB 1.482 64.680 63.200 -0.003 0.000 0.849 32 S HN -0.360 7.747 8.310 -0.013 0.195 0.483 33 A N -0.244 122.542 122.820 -0.057 0.000 2.352 33 A HA 0.348 4.656 4.320 -0.104 -0.051 0.299 33 A C -2.270 175.284 177.584 -0.050 0.000 1.160 33 A CA -1.513 50.469 52.037 -0.093 0.000 0.933 33 A CB 2.317 21.272 19.000 -0.076 0.000 1.387 33 A HN -0.001 7.939 8.150 -0.115 0.141 0.487 34 H N -6.155 112.887 119.070 -0.047 0.000 3.016 34 H HA 0.345 4.858 4.556 -0.071 0.000 0.362 34 H C -1.162 174.137 175.328 -0.049 0.000 1.233 34 H CA -1.581 54.434 56.048 -0.055 0.000 1.124 34 H CB 2.527 32.261 29.762 -0.047 0.000 1.850 34 H HN 0.010 7.946 8.280 -0.573 0.000 0.549 35 V N 0.744 120.721 119.914 0.105 0.000 2.644 35 V HA -0.342 3.876 4.120 -0.003 -0.100 0.305 35 V C -0.188 175.917 176.094 0.018 0.000 1.053 35 V CA 2.184 64.511 62.300 0.045 0.000 1.186 35 V CB 0.150 32.021 31.823 0.080 0.000 0.895 35 V HN 0.521 8.785 8.190 0.122 0.000 0.490 36 L N 8.146 129.263 121.223 -0.178 0.000 2.385 36 L HA 0.006 4.481 4.340 -0.202 -0.256 0.281 36 L C -1.026 175.567 176.870 -0.463 0.000 1.106 36 L CA -0.501 54.093 54.840 -0.409 0.000 0.856 36 L CB -0.046 41.573 42.059 -0.733 0.000 1.186 36 L HN 1.100 9.088 8.230 -0.207 0.118 0.453 37 E N 7.349 127.450 120.200 -0.165 0.000 2.191 37 E HA 0.304 4.860 4.350 0.172 -0.103 0.278 37 E C -1.588 175.027 176.600 0.024 0.000 0.972 37 E CA -0.418 55.998 56.400 0.026 0.000 0.804 37 E CB 2.434 32.185 29.700 0.086 0.000 1.110 37 E HN -0.411 8.082 8.360 -0.063 -0.171 0.394 38 K N 2.669 123.219 120.400 0.251 0.000 2.502 38 K HA 0.182 4.579 4.320 0.128 0.000 0.257 38 K C -0.404 176.358 176.600 0.269 0.000 0.938 38 K CA -0.725 55.715 56.287 0.254 0.000 0.819 38 K CB 3.065 35.780 32.500 0.358 0.000 1.333 38 K HN -0.067 8.435 8.250 0.420 0.000 0.434 39 G N 3.778 112.687 108.800 0.182 0.000 2.421 39 G HA2 -0.274 3.757 3.960 0.119 0.000 0.300 39 G HA3 -0.274 3.799 3.960 0.188 0.000 0.300 39 G C -0.092 174.908 174.900 0.167 0.000 0.974 39 G CA 0.522 45.720 45.100 0.164 0.000 1.062 39 G HN 0.481 8.853 8.290 0.136 0.000 0.514 40 G N -3.478 105.405 108.800 0.138 0.000 2.321 40 G HA2 -0.289 3.733 3.960 0.102 0.000 0.287 40 G HA3 -0.289 3.731 3.960 0.099 0.000 0.287 40 G C -0.989 174.000 174.900 0.148 0.000 1.018 40 G CA 0.075 45.247 45.100 0.120 0.000 0.855 40 G HN 0.277 8.646 8.290 0.122 -0.006 0.507 41 K N -1.785 118.741 120.400 0.210 0.000 2.378 41 K HA 0.362 4.796 4.320 0.190 0.000 0.244 41 K C -1.659 175.127 176.600 0.310 0.000 1.039 41 K CA -1.838 54.599 56.287 0.251 0.000 0.863 41 K CB 3.999 36.683 32.500 0.307 0.000 1.326 41 K HN 0.140 8.373 8.250 0.236 0.159 0.460 42 V N -0.812 119.304 119.914 0.336 0.000 2.680 42 V HA 0.144 4.488 4.120 0.373 0.000 0.309 42 V C -0.255 176.150 176.094 0.518 0.000 1.052 42 V CA -1.045 61.478 62.300 0.373 0.000 0.908 42 V CB 2.609 34.578 31.823 0.242 0.000 1.001 42 V HN 0.119 8.491 8.190 0.303 0.000 0.431 43 F N 7.050 127.049 119.950 0.082 0.000 2.871 43 F HA 0.130 4.825 4.527 0.280 0.000 0.317 43 F C -1.507 174.504 175.800 0.352 0.000 1.193 43 F CA -1.949 56.037 58.000 -0.023 0.000 1.311 43 F CB -1.682 36.742 39.000 -0.960 0.000 1.380 43 F HN 0.069 8.681 8.300 0.521 0.000 0.557 44 S N 0.405 116.441 115.700 0.560 0.000 2.718 44 S HA 0.602 5.542 4.470 0.498 -0.171 0.294 44 S C -1.138 173.700 174.600 0.397 0.000 1.157 44 S CA -1.498 56.966 58.200 0.440 0.000 1.121 44 S CB 0.896 64.260 63.200 0.273 0.000 1.015 44 S HN -0.723 7.823 8.310 0.527 0.080 0.479 45 A N 7.761 130.847 122.820 0.443 0.000 2.350 45 A HA 0.450 4.916 4.320 0.243 0.000 0.324 45 A C -1.816 175.980 177.584 0.354 0.000 1.118 45 A CA -1.176 51.073 52.037 0.353 0.000 0.783 45 A CB 3.395 22.612 19.000 0.361 0.000 1.236 45 A HN 0.151 8.618 8.150 0.528 0.000 0.457 46 T N 5.579 120.298 114.554 0.274 0.000 2.842 46 T HA 0.324 4.837 4.350 0.272 0.000 0.308 46 T C -1.170 173.657 174.700 0.211 0.000 1.041 46 T CA 0.029 62.273 62.100 0.240 0.000 0.964 46 T CB 0.109 69.087 68.868 0.183 0.000 0.972 46 T HN 0.313 8.688 8.240 0.225 0.000 0.460 47 L N 6.001 127.352 121.223 0.213 0.000 2.387 47 L HA 0.929 5.511 4.340 0.084 -0.193 0.266 47 L C -0.052 176.876 176.870 0.097 0.000 1.059 47 L CA -1.899 53.006 54.840 0.108 0.000 0.801 47 L CB 1.963 44.032 42.059 0.017 0.000 1.223 47 L HN 0.777 9.169 8.230 0.269 0.000 0.456 48 G N -1.236 107.510 108.800 -0.091 0.000 2.766 48 G HA2 0.481 4.630 3.960 0.162 0.000 0.297 48 G HA3 0.481 4.428 3.960 -0.022 0.000 0.297 48 G C -3.191 171.416 174.900 -0.488 0.000 1.431 48 G CA 0.121 45.172 45.100 -0.081 0.000 1.042 48 G HN 0.243 8.327 8.290 -0.343 0.000 0.542 49 L N 2.728 123.926 121.223 -0.043 0.000 2.455 49 L HA 0.510 4.692 4.340 -0.263 0.000 0.264 49 L C -2.788 174.107 176.870 0.041 0.000 0.968 49 L CA 0.220 54.970 54.840 -0.149 0.000 0.827 49 L CB 4.284 46.042 42.059 -0.501 0.000 1.317 49 L HN 0.657 8.881 8.230 0.190 0.120 0.407 50 V N 4.530 124.493 119.914 0.081 0.000 2.655 50 V HA 0.570 4.899 4.120 0.078 -0.162 0.301 50 V C -1.906 174.228 176.094 0.066 0.000 1.082 50 V CA -1.902 60.453 62.300 0.091 0.000 0.899 50 V CB 2.321 34.220 31.823 0.126 0.000 1.014 50 V HN 0.083 8.352 8.190 0.132 0.000 0.429 51 D N 8.110 128.532 120.400 0.036 0.000 2.341 51 D HA 0.188 4.837 4.640 0.014 0.000 0.245 51 D C -0.224 176.095 176.300 0.031 0.000 1.106 51 D CA 0.485 54.498 54.000 0.021 0.000 0.905 51 D CB 2.981 43.785 40.800 0.007 0.000 1.202 51 D HN 0.424 8.815 8.370 0.036 0.000 0.426 52 I N 2.084 122.668 120.570 0.024 0.000 2.867 52 I HA -0.048 4.139 4.170 0.029 0.000 0.265 52 I C 0.237 176.364 176.117 0.017 0.000 1.162 52 I CA 0.928 62.242 61.300 0.023 0.000 1.471 52 I CB 0.802 38.813 38.000 0.018 0.000 1.123 52 I HN 0.095 8.315 8.210 0.017 0.000 0.440 53 V N -0.854 119.067 119.914 0.012 0.000 2.283 53 V HA -0.328 3.797 4.120 0.009 0.000 0.239 53 V C 1.533 177.634 176.094 0.012 0.000 1.035 53 V CA 2.622 64.927 62.300 0.009 0.000 1.018 53 V CB 0.310 32.136 31.823 0.004 0.000 0.658 53 V HN -0.724 7.684 8.190 0.009 -0.212 0.459 54 K N -2.159 118.247 120.400 0.012 0.000 2.442 54 K HA -0.190 4.138 4.320 0.014 0.000 0.198 54 K C 0.398 177.012 176.600 0.023 0.000 1.044 54 K CA 0.677 56.973 56.287 0.015 0.000 0.948 54 K CB -0.176 32.331 32.500 0.012 0.000 0.762 54 K HN -0.559 7.872 8.250 0.008 -0.176 0.472 55 G N -1.630 107.185 108.800 0.026 0.000 2.244 55 G HA2 -0.292 3.783 3.960 0.034 0.000 0.274 55 G HA3 -0.292 3.686 3.960 0.030 0.000 0.274 55 G C -0.848 174.078 174.900 0.043 0.000 1.002 55 G CA 0.609 45.729 45.100 0.033 0.000 0.740 55 G HN 0.137 8.358 8.290 0.023 0.082 0.516 56 T N -4.515 110.066 114.554 0.044 0.000 2.806 56 T HA -0.039 4.348 4.350 0.062 0.000 0.290 56 T C -1.837 172.908 174.700 0.075 0.000 0.966 56 T CA -1.364 60.771 62.100 0.058 0.000 1.060 56 T CB 1.376 70.275 68.868 0.052 0.000 0.927 56 T HN -0.655 7.557 8.240 0.036 0.049 0.485 57 N N 5.018 123.777 118.700 0.098 0.000 2.408 57 N HA 0.180 4.990 4.740 0.117 0.000 0.280 57 N C -1.533 174.084 175.510 0.178 0.000 1.002 57 N CA -0.925 52.202 53.050 0.128 0.000 0.907 57 N CB 1.713 40.276 38.487 0.126 0.000 1.161 57 N HN 0.324 8.763 8.380 0.098 0.000 0.488 58 S N 4.568 120.392 115.700 0.205 0.000 2.638 58 S HA 0.474 5.101 4.470 0.262 0.000 0.302 58 S C -1.900 172.908 174.600 0.346 0.000 1.096 58 S CA -1.100 57.260 58.200 0.266 0.000 0.953 58 S CB 3.398 66.771 63.200 0.288 0.000 1.107 58 S HN 1.177 9.457 8.310 0.177 0.136 0.503 59 Y N -1.111 119.303 120.300 0.190 0.000 2.358 59 Y HA 0.306 4.943 4.550 0.145 0.000 0.324 59 Y C -3.201 172.759 175.900 0.100 0.000 1.123 59 Y CA -1.279 56.902 58.100 0.135 0.000 1.067 59 Y CB 2.001 40.517 38.460 0.093 0.000 1.230 59 Y HN 0.051 8.317 8.280 -0.023 0.000 0.429 60 Y N 7.195 127.410 120.300 -0.142 0.000 2.352 60 Y HA 0.691 5.247 4.550 -0.298 -0.185 0.339 60 Y C -1.948 173.943 175.900 -0.015 0.000 0.992 60 Y CA -1.886 56.054 58.100 -0.267 0.000 1.100 60 Y CB 3.258 41.306 38.460 -0.687 0.000 1.192 60 Y HN -0.068 8.206 8.280 0.153 0.097 0.458 61 K N 6.613 126.908 120.400 -0.175 0.000 2.324 61 K HA 0.469 5.057 4.320 0.249 -0.119 0.253 61 K C -2.404 174.216 176.600 0.034 0.000 0.932 61 K CA -2.072 54.273 56.287 0.098 0.000 0.799 61 K CB 3.993 36.631 32.500 0.230 0.000 1.154 61 K HN 0.285 8.216 8.250 -0.532 0.000 0.425 62 L N 4.175 125.584 121.223 0.310 0.000 2.385 62 L HA 0.499 5.024 4.340 0.309 0.000 0.273 62 L C -2.397 174.825 176.870 0.587 0.000 0.990 62 L CA -0.813 54.270 54.840 0.406 0.000 0.821 62 L CB 4.370 46.674 42.059 0.407 0.000 1.279 62 L HN 0.398 8.855 8.230 0.378 0.000 0.412 63 Q N 3.518 123.711 119.800 0.655 0.000 2.280 63 Q HA 0.682 5.668 4.340 0.626 -0.271 0.259 63 Q C -2.160 174.094 176.000 0.423 0.000 0.964 63 Q CA -1.432 54.698 55.803 0.545 0.000 0.844 63 Q CB 4.275 33.207 28.738 0.322 0.000 1.334 63 Q HN -0.124 8.518 8.270 0.621 0.000 0.423 64 L N 6.324 127.620 121.223 0.121 0.000 2.270 64 L HA 0.369 4.805 4.340 0.161 0.000 0.286 64 L C -2.328 174.500 176.870 -0.071 0.000 1.059 64 L CA -1.672 53.120 54.840 -0.080 0.000 0.839 64 L CB 0.713 42.401 42.059 -0.619 0.000 1.221 64 L HN -0.019 8.194 8.230 -0.029 0.000 0.431 65 L N 6.127 127.397 121.223 0.079 0.000 2.350 65 L HA 0.310 4.774 4.340 -0.041 -0.149 0.275 65 L C -0.697 176.211 176.870 0.064 0.000 1.099 65 L CA -0.666 54.200 54.840 0.043 0.000 0.808 65 L CB 0.559 42.662 42.059 0.074 0.000 1.149 65 L HN -0.077 8.266 8.230 0.189 0.000 0.442 66 E N -0.368 119.737 120.200 -0.158 0.000 2.199 66 E HA 0.311 4.462 4.350 -0.332 0.000 0.265 66 E C -1.443 174.836 176.600 -0.535 0.000 0.882 66 E CA -2.275 53.883 56.400 -0.403 0.000 0.759 66 E CB 2.738 32.226 29.700 -0.352 0.000 1.148 66 E HN 1.011 9.083 8.360 -0.289 0.114 0.412 67 D N 3.433 123.511 120.400 -0.535 0.000 2.417 67 D HA -0.094 4.582 4.640 0.060 0.000 0.250 67 D C -1.115 175.008 176.300 -0.296 0.000 1.166 67 D CA 1.161 55.037 54.000 -0.208 0.000 0.881 67 D CB 1.207 41.896 40.800 -0.185 0.000 1.164 67 D HN 0.878 8.587 8.370 -0.889 0.128 0.467 68 D N 6.828 127.151 120.400 -0.128 0.000 2.895 68 D HA 0.196 4.806 4.640 -0.051 0.000 0.258 68 D C -0.811 175.492 176.300 0.004 0.000 1.311 68 D CA -0.766 53.222 54.000 -0.020 0.000 0.843 68 D CB -0.217 40.678 40.800 0.158 0.000 1.055 68 D HN 0.092 8.429 8.370 -0.055 0.000 0.486 69 K N -1.381 119.005 120.400 -0.024 0.000 2.324 69 K HA 0.070 4.395 4.320 0.009 0.000 0.222 69 K C -0.088 176.500 176.600 -0.019 0.000 1.107 69 K CA 1.051 57.336 56.287 -0.003 0.000 0.873 69 K CB 1.199 33.712 32.500 0.023 0.000 1.270 69 K HN 0.176 8.317 8.250 -0.066 0.069 0.456 70 E N -3.048 117.126 120.200 -0.043 0.000 2.713 70 E HA 0.020 4.354 4.350 -0.027 0.000 0.201 70 E C -0.542 176.019 176.600 -0.064 0.000 0.935 70 E CA 0.052 56.427 56.400 -0.041 0.000 1.273 70 E CB 1.514 31.197 29.700 -0.030 0.000 1.221 70 E HN 0.477 8.801 8.360 -0.060 0.000 0.547 71 N N -0.189 118.445 118.700 -0.110 0.000 4.193 71 N HA -0.009 4.625 4.740 -0.177 0.000 0.161 71 N C -1.804 173.595 175.510 -0.184 0.000 1.406 71 N CA 0.163 53.137 53.050 -0.127 0.000 0.884 71 N CB -0.055 38.415 38.487 -0.029 0.000 1.738 71 N HN 0.013 8.319 8.380 -0.122 0.000 0.780 72 R N 0.197 120.437 120.500 -0.434 0.000 2.752 72 R HA 0.325 4.529 4.340 -0.226 0.000 0.271 72 R C -2.873 172.890 176.300 -0.895 0.000 1.026 72 R CA -0.331 55.471 56.100 -0.498 0.000 0.901 72 R CB 4.203 34.157 30.300 -0.577 0.000 1.243 72 R HN -0.285 7.614 8.270 -0.619 0.000 0.463 73 Y N -4.120 115.819 120.300 -0.603 0.000 2.609 73 Y HA 0.205 4.717 4.550 -0.189 -0.076 0.336 73 Y C -1.890 173.708 175.900 -0.504 0.000 1.129 73 Y CA -0.361 57.505 58.100 -0.390 0.000 1.040 73 Y CB 4.442 42.761 38.460 -0.235 0.000 1.310 73 Y HN 0.025 7.976 8.280 -0.547 0.000 0.460 74 W N -2.354 119.022 121.300 0.127 0.000 2.929 74 W HA 0.785 5.696 4.660 0.122 -0.179 0.345 74 W C -1.071 175.549 176.519 0.169 0.000 1.151 74 W CA -1.481 55.937 57.345 0.122 0.000 1.111 74 W CB 5.056 34.568 29.460 0.085 0.000 1.449 74 W HN 0.460 8.890 8.180 0.416 0.000 0.572 75 I N -0.765 120.067 120.570 0.438 0.000 2.466 75 I HA 0.206 4.615 4.170 0.398 0.000 0.279 75 I C -1.533 174.818 176.117 0.390 0.000 1.033 75 I CA -1.396 60.142 61.300 0.397 0.000 1.123 75 I CB 0.635 38.873 38.000 0.397 0.000 1.237 75 I HN 0.423 8.911 8.210 0.465 0.000 0.460 76 F N 9.528 129.616 119.950 0.230 0.000 2.394 76 F HA 0.682 5.544 4.527 0.123 -0.262 0.340 76 F C -2.033 173.843 175.800 0.127 0.000 1.105 76 F CA -1.709 56.378 58.000 0.146 0.000 1.124 76 F CB 3.047 42.109 39.000 0.103 0.000 1.145 76 F HN -0.129 8.483 8.300 0.520 0.000 0.505 77 R N 7.027 127.174 120.500 -0.589 0.000 2.518 77 R HA 0.553 4.830 4.340 -0.356 -0.151 0.296 77 R C -1.422 174.419 176.300 -0.765 0.000 1.080 77 R CA -1.520 54.311 56.100 -0.448 0.000 0.922 77 R CB 2.874 33.169 30.300 -0.008 0.000 1.184 77 R HN 0.078 7.844 8.270 -0.839 0.000 0.445 78 S N 4.357 119.612 115.700 -0.741 0.000 2.509 78 S HA 0.761 4.818 4.470 -0.922 -0.140 0.297 78 S C -1.117 173.163 174.600 -0.532 0.000 1.118 78 S CA -1.842 55.961 58.200 -0.662 0.000 1.074 78 S CB 2.722 65.766 63.200 -0.260 0.000 1.038 78 S HN 0.164 8.111 8.310 -0.604 0.000 0.498 79 W N 0.022 120.975 121.300 -0.579 0.000 3.005 79 W HA 0.648 4.947 4.660 -0.957 -0.214 0.343 79 W C -1.808 174.353 176.519 -0.597 0.000 1.243 79 W CA -0.518 56.416 57.345 -0.685 0.000 1.186 79 W CB 2.905 32.114 29.460 -0.417 0.000 1.453 79 W HN 0.289 7.887 8.180 -0.971 0.000 0.575 80 G N -2.655 105.983 108.800 -0.270 0.000 2.317 80 G HA2 -0.242 3.801 3.960 0.138 0.000 0.445 80 G HA3 -0.242 3.703 3.960 -0.025 0.000 0.445 80 G C -2.112 172.832 174.900 0.074 0.000 1.486 80 G CA -0.547 44.531 45.100 -0.038 0.000 0.991 80 G HN -0.301 7.854 8.290 -0.225 0.000 0.660 81 R N -1.246 119.369 120.500 0.192 0.000 2.944 81 R HA 0.082 4.741 4.340 0.228 -0.183 0.279 81 R C 0.434 176.947 176.300 0.355 0.000 1.048 81 R CA 0.983 57.225 56.100 0.237 0.000 1.196 81 R CB 0.914 31.307 30.300 0.155 0.000 1.134 81 R HN 0.054 8.419 8.270 0.158 0.000 0.525 82 V N 0.645 120.709 119.914 0.251 0.000 2.385 82 V HA -0.047 4.147 4.120 0.123 0.000 0.269 82 V C 0.307 176.449 176.094 0.080 0.000 1.043 82 V CA 0.072 62.463 62.300 0.152 0.000 0.906 82 V CB -0.049 31.845 31.823 0.119 0.000 0.995 82 V HN -0.512 7.798 8.190 0.199 0.000 0.467 83 G N 8.546 117.369 108.800 0.039 0.000 2.342 83 G HA2 -0.295 3.671 3.960 0.012 0.000 0.267 83 G HA3 -0.295 3.673 3.960 0.014 0.000 0.267 83 G C -1.039 173.890 174.900 0.048 0.000 0.922 83 G CA 0.701 45.817 45.100 0.026 0.000 1.342 83 G HN 0.616 8.908 8.290 0.004 0.000 0.430 84 T N -1.504 113.086 114.554 0.061 0.000 2.626 84 T HA 0.091 4.469 4.350 0.046 0.000 0.299 84 T C -0.018 174.713 174.700 0.052 0.000 1.181 84 T CA -1.369 60.766 62.100 0.059 0.000 1.053 84 T CB 1.526 70.439 68.868 0.076 0.000 1.566 84 T HN -0.531 7.750 8.240 0.068 0.000 0.486 85 V N -0.188 119.755 119.914 0.049 0.000 3.217 85 V HA -0.014 4.125 4.120 0.032 0.000 0.264 85 V C 0.011 176.132 176.094 0.044 0.000 1.135 85 V CA 0.885 63.208 62.300 0.040 0.000 1.142 85 V CB 0.136 31.980 31.823 0.035 0.000 0.754 85 V HN 0.053 8.273 8.190 0.050 0.000 0.484 86 I N -0.458 120.149 120.570 0.062 0.000 3.079 86 I HA -0.155 4.047 4.170 0.053 0.000 0.295 86 I C -1.247 174.904 176.117 0.056 0.000 1.094 86 I CA 0.675 62.015 61.300 0.066 0.000 1.295 86 I CB 0.487 38.544 38.000 0.096 0.000 1.443 86 I HN -0.650 7.562 8.210 0.073 0.042 0.607 87 G N 2.082 110.885 108.800 0.005 0.000 2.141 87 G HA2 -0.027 3.918 3.960 -0.026 0.000 0.177 87 G HA3 -0.027 3.935 3.960 0.003 0.000 0.177 87 G C -2.013 172.780 174.900 -0.179 0.000 1.510 87 G CA -0.344 44.729 45.100 -0.045 0.000 1.082 87 G HN -0.039 8.243 8.290 -0.012 0.000 0.622 88 S N 2.073 117.513 115.700 -0.432 0.000 2.564 88 S HA 0.363 4.613 4.470 -0.368 0.000 0.274 88 S C -1.869 172.105 174.600 -1.044 0.000 1.124 88 S CA -1.202 56.631 58.200 -0.613 0.000 0.869 88 S CB 2.526 65.405 63.200 -0.535 0.000 1.105 88 S HN -0.060 7.908 8.310 -0.571 0.000 0.472 89 N N -0.117 118.094 118.700 -0.816 0.000 2.455 89 N HA 0.698 4.857 4.740 -1.253 -0.171 0.278 89 N C -1.639 173.498 175.510 -0.621 0.000 1.291 89 N CA -1.160 51.360 53.050 -0.884 0.000 0.780 89 N CB 3.728 41.881 38.487 -0.556 0.000 1.520 89 N HN 0.028 8.090 8.380 -0.530 0.000 0.486 90 K N -0.311 119.783 120.400 -0.510 0.000 2.378 90 K HA 0.292 4.575 4.320 -0.062 0.000 0.252 90 K C -2.366 174.215 176.600 -0.031 0.000 0.931 90 K CA -0.571 55.646 56.287 -0.116 0.000 0.794 90 K CB 3.003 35.601 32.500 0.164 0.000 1.181 90 K HN 0.314 8.040 8.250 -0.719 0.093 0.425 91 L N 4.478 125.754 121.223 0.089 0.000 2.441 91 L HA 0.451 5.105 4.340 0.255 -0.161 0.270 91 L C -1.539 175.482 176.870 0.252 0.000 0.973 91 L CA -0.470 54.487 54.840 0.196 0.000 0.842 91 L CB 1.910 44.062 42.059 0.155 0.000 1.239 91 L HN 0.390 8.670 8.230 0.083 0.000 0.406 92 E N 5.244 125.646 120.200 0.337 0.000 2.314 92 E HA 0.229 4.751 4.350 0.288 0.000 0.272 92 E C -2.446 174.345 176.600 0.318 0.000 0.884 92 E CA -1.422 55.157 56.400 0.299 0.000 0.753 92 E CB 4.325 34.139 29.700 0.189 0.000 1.213 92 E HN 0.177 8.758 8.360 0.369 0.000 0.432 93 Q N 4.546 124.437 119.800 0.150 0.000 2.261 93 Q HA 0.053 4.121 4.340 -0.697 -0.146 0.252 93 Q C -0.547 175.340 176.000 -0.188 0.000 0.915 93 Q CA 0.205 55.827 55.803 -0.302 0.000 0.915 93 Q CB 1.231 29.745 28.738 -0.373 0.000 1.204 93 Q HN 0.382 8.756 8.270 0.173 0.000 0.421 94 M N 5.139 124.597 119.600 -0.235 0.000 2.409 94 M HA 0.446 4.874 4.480 -0.087 0.000 0.329 94 M C -0.836 175.386 176.300 -0.129 0.000 1.180 94 M CA -2.756 52.472 55.300 -0.120 0.000 1.053 94 M CB -0.613 31.951 32.600 -0.060 0.000 1.586 94 M HN 0.917 8.861 8.290 -0.367 0.126 0.461 95 P HA 0.039 4.409 4.420 -0.083 0.000 0.215 95 P C -0.237 177.026 177.300 -0.062 0.000 1.160 95 P CA 0.876 63.929 63.100 -0.077 0.000 0.869 95 P CB 0.766 32.428 31.700 -0.064 0.000 0.782 96 S N -4.123 111.529 115.700 -0.080 0.000 2.536 96 S HA 0.233 4.669 4.470 -0.057 0.000 0.298 96 S C 0.327 174.785 174.600 -0.238 0.000 1.083 96 S CA -2.692 55.447 58.200 -0.102 0.000 0.995 96 S CB 2.347 65.495 63.200 -0.087 0.000 1.058 96 S HN -0.644 7.747 8.310 -0.088 -0.133 0.488 97 K N 4.846 125.000 120.400 -0.409 0.000 2.089 97 K HA -0.457 2.753 4.320 -1.851 0.000 0.210 97 K C 1.630 177.902 176.600 -0.546 0.000 1.048 97 K CA 4.164 59.852 56.287 -0.997 0.000 0.926 97 K CB 0.052 31.980 32.500 -0.952 0.000 0.714 97 K HN 0.586 8.693 8.250 -0.239 0.000 0.448 98 E N -1.867 118.160 120.200 -0.290 0.000 2.023 98 E HA -0.339 3.922 4.350 -0.148 0.000 0.196 98 E C 1.690 178.229 176.600 -0.101 0.000 1.003 98 E CA 3.941 60.248 56.400 -0.155 0.000 0.809 98 E CB -1.067 28.578 29.700 -0.092 0.000 0.755 98 E HN 0.394 8.615 8.360 -0.239 -0.004 0.449 99 D N -1.800 118.542 120.400 -0.097 0.000 2.239 99 D HA -0.278 4.348 4.640 -0.022 0.000 0.202 99 D C 1.998 178.293 176.300 -0.008 0.000 0.993 99 D CA 3.505 57.475 54.000 -0.050 0.000 0.874 99 D CB -0.690 40.068 40.800 -0.069 0.000 0.922 99 D HN 0.252 8.554 8.370 -0.113 0.000 0.464 100 A N -1.035 121.740 122.820 -0.076 0.000 1.903 100 A HA -0.105 4.274 4.320 0.098 0.000 0.213 100 A C 1.772 179.410 177.584 0.090 0.000 1.185 100 A CA 2.912 54.944 52.037 -0.008 0.000 0.628 100 A CB -0.343 18.561 19.000 -0.159 0.000 0.830 100 A HN -0.262 7.616 8.150 -0.190 0.158 0.446 101 I N -0.233 120.343 120.570 0.009 0.000 2.163 101 I HA -0.596 3.759 4.170 0.308 0.000 0.240 101 I C 1.838 178.073 176.117 0.198 0.000 1.081 101 I CA 4.191 65.588 61.300 0.162 0.000 1.353 101 I CB -0.084 37.972 38.000 0.094 0.000 1.054 101 I HN -0.676 7.362 8.210 -0.115 0.103 0.407 102 E N -1.226 119.045 120.200 0.120 0.000 2.065 102 E HA -0.522 3.889 4.350 0.101 0.000 0.201 102 E C 2.474 179.189 176.600 0.192 0.000 1.016 102 E CA 3.614 60.089 56.400 0.123 0.000 0.818 102 E CB -0.502 29.248 29.700 0.084 0.000 0.749 102 E HN 0.694 8.970 8.360 0.063 0.121 0.453 103 H N 0.411 119.543 119.070 0.103 0.000 2.319 103 H HA -0.234 4.376 4.556 0.090 0.000 0.299 103 H C 1.936 177.368 175.328 0.174 0.000 1.092 103 H CA 3.047 59.168 56.048 0.122 0.000 1.302 103 H CB 0.091 29.924 29.762 0.118 0.000 1.373 103 H HN -0.700 7.748 8.280 0.280 0.000 0.497 104 F N 0.423 120.426 119.950 0.088 0.000 2.269 104 F HA -0.395 4.159 4.527 0.045 0.000 0.301 104 F C 1.444 177.227 175.800 -0.027 0.000 1.082 104 F CA 3.413 61.434 58.000 0.035 0.000 1.360 104 F CB 0.006 39.059 39.000 0.089 0.000 1.041 104 F HN 0.043 8.436 8.300 0.433 0.167 0.512 105 M N -1.486 118.136 119.600 0.036 0.000 2.287 105 M HA -0.284 4.094 4.480 -0.171 0.000 0.266 105 M C 1.548 177.894 176.300 0.077 0.000 1.079 105 M CA 3.099 58.389 55.300 -0.017 0.000 1.146 105 M CB 0.282 32.905 32.600 0.038 0.000 1.374 105 M HN 0.574 8.724 8.290 0.168 0.241 0.435 106 K N 0.982 121.419 120.400 0.062 0.000 2.076 106 K HA -0.124 4.403 4.320 0.078 -0.160 0.204 106 K C 2.505 179.100 176.600 -0.009 0.000 1.051 106 K CA 2.683 59.003 56.287 0.055 0.000 0.949 106 K CB 0.415 32.966 32.500 0.085 0.000 0.726 106 K HN 0.160 8.254 8.250 0.077 0.202 0.443 107 L N -1.073 120.093 121.223 -0.096 0.000 1.971 107 L HA -0.474 3.768 4.340 -0.163 0.000 0.215 107 L C 1.646 178.451 176.870 -0.107 0.000 1.072 107 L CA 3.345 58.097 54.840 -0.147 0.000 0.758 107 L CB -0.086 41.851 42.059 -0.204 0.000 0.889 107 L HN 0.687 8.710 8.230 -0.127 0.131 0.433 108 Y N -2.772 117.417 120.300 -0.187 0.000 2.569 108 Y HA -0.437 3.995 4.550 -0.196 0.000 0.293 108 Y C 0.886 176.756 175.900 -0.050 0.000 1.144 108 Y CA 2.248 60.269 58.100 -0.132 0.000 1.321 108 Y CB 0.022 38.438 38.460 -0.074 0.000 0.982 108 Y HN -0.584 7.698 8.280 0.004 0.000 0.558 109 E N -0.767 119.476 120.200 0.071 0.000 2.340 109 E HA -0.082 4.576 4.350 0.099 -0.249 0.194 109 E C 0.941 177.514 176.600 -0.045 0.000 0.996 109 E CA 0.853 57.289 56.400 0.060 0.000 0.869 109 E CB 0.377 30.145 29.700 0.113 0.000 0.835 109 E HN 0.050 8.292 8.360 0.060 0.154 0.493 110 E N -0.810 119.329 120.200 -0.102 0.000 2.086 110 E HA -0.239 4.060 4.350 -0.086 0.000 0.190 110 E C 1.975 178.484 176.600 -0.152 0.000 0.975 110 E CA 2.331 58.659 56.400 -0.120 0.000 0.813 110 E CB -0.087 29.540 29.700 -0.121 0.000 0.768 110 E HN -0.202 7.948 8.360 -0.116 0.140 0.457 111 K N -2.028 118.205 120.400 -0.278 0.000 1.973 111 K HA -0.187 4.119 4.320 -0.023 0.000 0.212 111 K C 3.166 179.766 176.600 -0.000 0.000 1.047 111 K CA 2.409 58.568 56.287 -0.214 0.000 0.937 111 K CB -0.280 31.705 32.500 -0.859 0.000 0.721 111 K HN -0.406 7.614 8.250 -0.383 0.000 0.440 112 T N -5.701 108.762 114.554 -0.150 0.000 2.821 112 T HA -0.189 4.484 4.350 0.090 -0.269 0.267 112 T C 0.784 175.462 174.700 -0.037 0.000 1.046 112 T CA 2.696 64.779 62.100 -0.028 0.000 1.139 112 T CB 0.731 69.569 68.868 -0.050 0.000 0.871 112 T HN -0.509 7.516 8.240 -0.359 0.000 0.454 113 G N 0.078 108.841 108.800 -0.062 0.000 2.258 113 G HA2 -0.278 3.706 3.960 -0.082 0.000 0.233 113 G HA3 -0.278 3.632 3.960 -0.084 0.000 0.233 113 G C -0.783 174.111 174.900 -0.010 0.000 1.006 113 G CA -0.189 44.874 45.100 -0.062 0.000 0.620 113 G HN -0.655 7.463 8.290 -0.091 0.117 0.511 114 N N 1.824 120.536 118.700 0.021 0.000 2.487 114 N HA 0.103 4.881 4.740 0.063 0.000 0.292 114 N C -1.070 174.535 175.510 0.159 0.000 1.108 114 N CA -0.442 52.654 53.050 0.077 0.000 0.956 114 N CB 2.370 40.896 38.487 0.065 0.000 1.176 114 N HN -0.459 7.837 8.380 0.008 0.088 0.484 115 A N 1.944 124.863 122.820 0.165 0.000 2.483 115 A HA -0.207 4.314 4.320 0.226 -0.066 0.238 115 A C 0.389 178.162 177.584 0.315 0.000 1.070 115 A CA 0.364 52.536 52.037 0.225 0.000 0.770 115 A CB 0.485 19.596 19.000 0.186 0.000 1.008 115 A HN 0.522 8.750 8.150 0.130 0.000 0.497 116 W N 4.684 126.085 121.300 0.167 0.000 2.332 116 W HA -0.373 4.381 4.660 0.158 0.000 0.321 116 W C 0.137 176.661 176.519 0.007 0.000 1.219 116 W CA 3.062 60.445 57.345 0.063 0.000 1.277 116 W CB -0.138 29.256 29.460 -0.110 0.000 1.161 116 W HN 0.425 8.887 8.180 0.469 0.000 0.476 117 H N -0.177 119.107 119.070 0.356 0.000 2.799 117 H HA 0.136 4.717 4.556 0.042 0.000 0.225 117 H C -1.021 174.375 175.328 0.114 0.000 1.904 117 H CA 0.181 56.349 56.048 0.201 0.000 1.344 117 H CB -1.091 28.846 29.762 0.292 0.000 1.744 117 H HN -0.146 8.523 8.280 0.649 0.000 0.542 118 S N 0.735 116.497 115.700 0.104 0.000 2.599 118 S HA 0.212 4.757 4.470 0.126 0.000 0.287 118 S C -1.471 173.163 174.600 0.057 0.000 1.105 118 S CA -0.752 57.511 58.200 0.105 0.000 0.899 118 S CB 1.439 64.714 63.200 0.125 0.000 1.100 118 S HN -0.372 7.890 8.310 -0.002 0.047 0.482 119 K N 2.567 123.004 120.400 0.062 0.000 2.123 119 K HA 0.184 4.522 4.320 0.029 0.000 0.248 119 K C -0.763 175.872 176.600 0.058 0.000 0.969 119 K CA -0.060 56.254 56.287 0.046 0.000 0.882 119 K CB 1.000 33.523 32.500 0.038 0.000 1.080 119 K HN 0.068 8.360 8.250 0.070 0.000 0.441 120 N N 0.326 119.061 118.700 0.058 0.000 4.066 120 N HA -0.309 4.468 4.740 0.063 0.000 0.315 120 N C -2.032 173.548 175.510 0.118 0.000 2.196 120 N CA 0.848 53.937 53.050 0.064 0.000 2.981 120 N CB 0.520 39.021 38.487 0.024 0.000 0.306 120 N HN 0.295 8.702 8.380 0.045 0.000 0.757 121 F N 4.296 124.220 119.950 -0.043 0.000 2.449 121 F HA 0.213 4.724 4.527 -0.027 0.000 0.342 121 F C -0.976 174.769 175.800 -0.092 0.000 1.127 121 F CA -0.441 57.532 58.000 -0.045 0.000 0.975 121 F CB 2.476 41.459 39.000 -0.029 0.000 1.146 121 F HN -0.094 8.323 8.300 0.196 0.000 0.444 122 T N 8.401 122.610 114.554 -0.575 0.000 2.743 122 T HA 0.077 4.209 4.350 -0.363 0.000 0.292 122 T C -0.897 173.355 174.700 -0.745 0.000 0.972 122 T CA -0.417 61.324 62.100 -0.597 0.000 0.967 122 T CB 0.943 69.385 68.868 -0.711 0.000 0.926 122 T HN 0.155 7.981 8.240 -0.690 0.000 0.459 123 K N 7.768 127.936 120.400 -0.386 0.000 2.165 123 K HA -0.056 4.186 4.320 -0.129 0.000 0.270 123 K C -0.659 175.812 176.600 -0.215 0.000 1.091 123 K CA -0.082 56.093 56.287 -0.186 0.000 1.019 123 K CB -0.838 31.648 32.500 -0.022 0.000 1.101 123 K HN 0.463 8.569 8.250 -0.240 0.000 0.397 124 Y N 5.368 125.575 120.300 -0.154 0.000 2.334 124 Y HA 0.110 4.594 4.550 -0.109 0.000 0.325 124 Y C -1.623 174.223 175.900 -0.091 0.000 1.308 124 Y CA -2.572 55.453 58.100 -0.125 0.000 1.389 124 Y CB -0.019 38.346 38.460 -0.158 0.000 1.328 124 Y HN -0.583 7.639 8.280 -0.097 0.000 0.532 125 P HA 0.120 4.547 4.420 0.012 0.000 0.276 125 P C -0.550 176.719 177.300 -0.052 0.000 1.253 125 P CA 0.230 63.344 63.100 0.023 0.000 0.766 125 P CB 0.000 31.709 31.700 0.015 0.000 0.845 126 K N -2.697 117.638 120.400 -0.109 0.000 3.409 126 K HA -0.435 3.719 4.320 -0.278 0.000 0.416 126 K C -0.815 175.541 176.600 -0.407 0.000 0.454 126 K CA 2.285 58.424 56.287 -0.247 0.000 1.833 126 K CB -1.937 30.447 32.500 -0.193 0.000 0.856 126 K HN 0.314 8.515 8.250 -0.081 0.000 0.446 127 K N 0.438 120.716 120.400 -0.203 0.000 2.550 127 K HA -0.224 4.192 4.320 -0.140 -0.180 0.280 127 K C 0.226 176.723 176.600 -0.171 0.000 0.987 127 K CA 0.406 56.611 56.287 -0.137 0.000 1.048 127 K CB -0.176 32.335 32.500 0.019 0.000 0.879 127 K HN -0.498 7.586 8.250 -0.099 0.107 0.491 128 F N 0.876 120.775 119.950 -0.084 0.000 2.382 128 F HA -0.172 4.210 4.527 -0.241 0.000 0.331 128 F C 0.084 175.899 175.800 0.025 0.000 1.121 128 F CA 0.455 58.355 58.000 -0.166 0.000 1.183 128 F CB 0.790 39.626 39.000 -0.272 0.000 1.207 128 F HN -0.395 7.920 8.300 0.231 0.124 0.555 129 Y N -2.198 118.268 120.300 0.276 0.000 2.598 129 Y HA 0.552 5.289 4.550 0.312 0.000 0.340 129 Y C -2.590 173.329 175.900 0.033 0.000 1.038 129 Y CA -3.690 54.522 58.100 0.188 0.000 1.100 129 Y CB 0.211 38.783 38.460 0.188 0.000 1.281 129 Y HN -0.030 7.777 8.280 -0.788 0.000 0.488 130 P HA 0.129 4.767 4.420 0.107 -0.154 0.276 130 P C -1.365 176.053 177.300 0.196 0.000 1.253 130 P CA -0.347 62.798 63.100 0.075 0.000 0.766 130 P CB 0.558 32.205 31.700 -0.088 0.000 0.845 131 L N 4.009 125.351 121.223 0.199 0.000 1.947 131 L HA -0.208 4.317 4.340 0.308 0.000 0.211 131 L C 1.117 178.054 176.870 0.112 0.000 1.098 131 L CA 2.078 57.042 54.840 0.207 0.000 0.767 131 L CB -0.091 42.077 42.059 0.181 0.000 0.891 131 L HN 0.429 8.757 8.230 0.163 0.000 0.436 132 E N -1.059 119.194 120.200 0.088 0.000 2.029 132 E HA -0.124 4.253 4.350 0.045 0.000 0.276 132 E C -0.618 175.999 176.600 0.028 0.000 1.163 132 E CA -0.043 56.389 56.400 0.053 0.000 0.909 132 E CB -0.456 29.277 29.700 0.054 0.000 1.046 132 E HN -0.123 8.297 8.360 0.101 0.000 0.406 133 I N 4.832 125.404 120.570 0.004 0.000 2.353 133 I HA 0.179 4.327 4.170 -0.036 0.000 0.293 133 I C -0.018 176.086 176.117 -0.022 0.000 0.992 133 I CA 0.110 61.393 61.300 -0.027 0.000 1.268 133 I CB 1.130 39.098 38.000 -0.054 0.000 1.387 133 I HN -0.004 8.210 8.210 0.006 0.000 0.478 134 S N 6.133 121.815 115.700 -0.029 0.000 2.543 134 S HA 0.199 4.658 4.470 -0.020 0.000 0.273 134 S C -0.553 174.031 174.600 -0.028 0.000 1.152 134 S CA -0.138 58.050 58.200 -0.020 0.000 0.910 134 S CB 0.880 64.078 63.200 -0.003 0.000 1.105 134 S HN 0.380 8.665 8.310 -0.042 0.000 0.465 135 G N 3.539 112.325 108.800 -0.023 0.000 2.498 135 G HA2 -0.096 3.857 3.960 -0.013 0.000 0.651 135 G HA3 -0.096 3.848 3.960 -0.028 0.000 0.651 135 G C -3.331 171.550 174.900 -0.032 0.000 1.284 135 G CA -0.787 44.298 45.100 -0.024 0.000 0.950 135 G HN -0.048 8.231 8.290 -0.019 0.000 0.511 136 P HA 0.140 4.545 4.420 -0.025 0.000 0.274 136 P C -1.046 176.226 177.300 -0.047 0.000 1.246 136 P CA -0.555 62.528 63.100 -0.029 0.000 0.795 136 P CB 0.587 32.278 31.700 -0.015 0.000 1.006 137 S N -0.903 114.773 115.700 -0.040 0.000 3.282 137 S HA -0.241 4.208 4.470 -0.034 0.000 0.856 137 S C -1.109 173.452 174.600 -0.066 0.000 1.110 137 S CA 0.709 58.879 58.200 -0.050 0.000 1.106 137 S CB 0.333 63.493 63.200 -0.066 0.000 0.770 137 S HN -0.038 8.255 8.310 -0.029 0.000 0.262 138 S N 1.545 117.212 115.700 -0.055 0.000 3.650 138 S HA -0.269 4.177 4.470 -0.040 0.000 0.800 138 S C -0.697 173.863 174.600 -0.066 0.000 1.435 138 S CA 0.545 58.706 58.200 -0.066 0.000 1.244 138 S CB 0.465 63.596 63.200 -0.116 0.000 0.437 138 S HN 0.114 8.402 8.310 -0.037 0.000 0.571 139 G N 0.000 108.759 108.800 -0.069 0.000 5.446 139 G HA2 0.000 nan 3.960 nan 0.000 0.244 139 G HA3 0.000 3.923 3.960 -0.062 0.000 0.244 139 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 139 G HN 0.000 8.247 8.290 -0.072 0.000 0.925