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 2h8w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TPPASYLIRK AAGLEKGAHK PGREKVGRIT DATA SEQUENCE WEQVLEIAKQ KMPDLNTTDL EAAARMIAGS ARSMGVEVVG APEVKDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.456 4.480 -0.040 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 K N 1.542 121.894 120.400 -0.080 0.000 5.829 2 K HA -0.305 3.955 4.320 -0.099 0.000 0.459 2 K C -1.973 174.524 176.600 -0.172 0.000 1.139 2 K CA 0.093 56.272 56.287 -0.179 0.000 1.349 2 K CB -0.384 31.907 32.500 -0.349 0.000 1.801 2 K HN 0.108 8.336 8.250 -0.037 0.000 0.385 3 K N 0.270 120.661 120.400 -0.015 0.000 2.318 3 K HA 0.196 4.519 4.320 0.005 0.000 0.249 3 K C 0.270 176.985 176.600 0.191 0.000 0.942 3 K CA -1.187 55.129 56.287 0.049 0.000 0.808 3 K CB 2.533 35.057 32.500 0.041 0.000 1.189 3 K HN -0.337 7.941 8.250 0.045 0.000 0.428 4 V N 6.710 126.743 119.914 0.198 0.000 1.935 4 V HA -0.172 4.146 4.120 0.329 0.000 0.262 4 V C 0.343 176.511 176.094 0.123 0.000 1.726 4 V CA 0.640 63.072 62.300 0.221 0.000 1.656 4 V CB -2.160 29.767 31.823 0.174 0.000 1.532 4 V HN 0.553 8.824 8.190 0.135 0.000 0.509 5 V N 1.279 121.263 119.914 0.117 0.000 2.317 5 V HA -0.432 3.722 4.120 0.057 0.000 0.251 5 V C 0.116 176.235 176.094 0.042 0.000 1.065 5 V CA 2.040 64.380 62.300 0.067 0.000 1.049 5 V CB 0.046 31.905 31.823 0.062 0.000 0.651 5 V HN 0.214 8.427 8.190 0.158 0.072 0.450 6 A N -4.741 118.100 122.820 0.035 0.000 2.564 6 A HA 0.191 4.520 4.320 0.015 0.000 0.291 6 A C -2.616 174.965 177.584 -0.006 0.000 1.102 6 A CA -0.385 51.657 52.037 0.008 0.000 0.660 6 A CB 2.683 21.675 19.000 -0.014 0.000 1.283 6 A HN -0.702 7.470 8.150 0.051 0.009 0.430 7 V N -1.818 118.089 119.914 -0.013 0.000 3.012 7 V HA 0.243 4.344 4.120 -0.032 0.000 0.307 7 V C -1.612 174.470 176.094 -0.020 0.000 1.166 7 V CA -1.124 61.166 62.300 -0.016 0.000 0.974 7 V CB 4.155 35.983 31.823 0.008 0.000 1.040 7 V HN 0.100 8.284 8.190 -0.010 0.000 0.428 8 V N 4.964 124.864 119.914 -0.024 0.000 2.546 8 V HA 0.157 4.256 4.120 -0.034 0.000 0.284 8 V C -1.975 174.125 176.094 0.010 0.000 1.050 8 V CA -1.912 60.373 62.300 -0.024 0.000 0.981 8 V CB 1.868 33.660 31.823 -0.051 0.000 0.990 8 V HN -0.052 8.125 8.190 -0.022 0.000 0.474 9 K N 7.815 128.220 120.400 0.008 0.000 2.450 9 K HA 0.334 4.678 4.320 0.041 0.000 0.257 9 K C -1.566 175.049 176.600 0.025 0.000 0.953 9 K CA -0.986 55.316 56.287 0.024 0.000 0.844 9 K CB 0.817 33.328 32.500 0.019 0.000 1.103 9 K HN 0.100 8.346 8.250 -0.006 0.000 0.429 10 L N 4.775 126.024 121.223 0.044 0.000 2.409 10 L HA 0.471 4.829 4.340 0.030 0.000 0.255 10 L C -2.310 174.601 176.870 0.068 0.000 1.027 10 L CA -1.183 53.684 54.840 0.044 0.000 0.834 10 L CB 4.737 46.817 42.059 0.034 0.000 1.426 10 L HN -0.075 8.192 8.230 0.063 0.000 0.411 11 Q N -0.822 119.015 119.800 0.062 0.000 2.305 11 Q HA 0.335 4.731 4.340 0.092 0.000 0.271 11 Q C -1.947 174.099 176.000 0.076 0.000 1.046 11 Q CA -0.708 55.137 55.803 0.071 0.000 0.798 11 Q CB 2.077 30.842 28.738 0.045 0.000 1.286 11 Q HN 0.098 8.396 8.270 0.046 0.000 0.435 12 L N 0.432 121.717 121.223 0.103 0.000 2.465 12 L HA 0.587 4.968 4.340 0.068 0.000 0.257 12 L C -2.368 174.545 176.870 0.071 0.000 0.988 12 L CA -3.432 51.469 54.840 0.101 0.000 0.827 12 L CB 2.734 44.891 42.059 0.163 0.000 1.397 12 L HN 0.346 8.645 8.230 0.116 0.000 0.410 13 P HA 0.007 4.536 4.420 -0.007 -0.112 0.272 13 P C -1.262 176.032 177.300 -0.009 0.000 1.223 13 P CA -0.938 62.167 63.100 0.009 0.000 0.784 13 P CB 0.521 32.227 31.700 0.010 0.000 0.923 14 A N 0.385 123.173 122.820 -0.053 0.000 2.492 14 A HA -0.225 4.018 4.320 -0.127 0.000 0.254 14 A C 0.166 177.716 177.584 -0.057 0.000 1.091 14 A CA 0.507 52.489 52.037 -0.091 0.000 0.768 14 A CB -0.097 18.828 19.000 -0.125 0.000 1.028 14 A HN 0.122 8.239 8.150 -0.056 0.000 0.498 15 G N 2.943 111.708 108.800 -0.057 0.000 2.470 15 G HA2 -0.308 3.634 3.960 -0.030 0.000 0.286 15 G HA3 -0.308 3.634 3.960 -0.029 0.000 0.286 15 G C -0.869 174.033 174.900 0.004 0.000 1.115 15 G CA 0.670 45.753 45.100 -0.027 0.000 1.122 15 G HN 0.313 8.595 8.290 -0.091 -0.047 0.522 16 K N -3.109 117.311 120.400 0.034 0.000 2.702 16 K HA 0.095 4.432 4.320 0.029 0.000 0.182 16 K C -1.038 175.602 176.600 0.067 0.000 1.167 16 K CA -1.280 55.034 56.287 0.045 0.000 1.128 16 K CB 0.037 32.564 32.500 0.046 0.000 0.838 16 K HN -0.068 8.212 8.250 0.050 0.000 0.491 17 A N 2.196 125.067 122.820 0.085 0.000 2.537 17 A HA -0.136 4.242 4.320 0.096 0.000 0.260 17 A C -0.357 177.245 177.584 0.031 0.000 1.082 17 A CA 1.466 53.550 52.037 0.079 0.000 0.765 17 A CB -0.136 18.915 19.000 0.085 0.000 1.019 17 A HN -0.271 8.047 8.150 0.074 -0.124 0.507 18 T N 0.694 115.257 114.554 0.016 0.000 2.924 18 T HA 0.342 4.700 4.350 0.013 0.000 0.291 18 T C -1.604 173.103 174.700 0.011 0.000 1.045 18 T CA -3.946 58.161 62.100 0.012 0.000 1.015 18 T CB 1.759 70.634 68.868 0.012 0.000 1.103 18 T HN -0.672 7.573 8.240 0.008 0.000 0.496 19 P HA -0.012 4.422 4.420 0.024 0.000 0.230 19 P C -1.364 175.942 177.300 0.010 0.000 1.158 19 P CA 0.749 63.858 63.100 0.015 0.000 0.769 19 P CB 0.425 32.130 31.700 0.009 0.000 0.807 20 A N -1.793 121.030 122.820 0.005 0.000 3.218 20 A HA 0.377 4.691 4.320 -0.010 0.000 0.321 20 A C -2.337 175.244 177.584 -0.005 0.000 1.012 20 A CA -2.537 49.498 52.037 -0.004 0.000 0.948 20 A CB -0.311 18.685 19.000 -0.007 0.000 1.050 20 A HN -0.250 7.836 8.150 0.006 0.068 0.492 21 P HA 0.243 4.659 4.420 -0.007 0.000 0.273 21 P C -0.566 176.721 177.300 -0.021 0.000 1.250 21 P CA -1.453 61.648 63.100 0.000 0.000 0.793 21 P CB -0.673 31.061 31.700 0.057 0.000 1.011 22 P HA -0.047 4.354 4.420 -0.033 0.000 0.234 22 P C -0.995 176.267 177.300 -0.064 0.000 1.167 22 P CA 2.181 65.260 63.100 -0.035 0.000 0.763 22 P CB -0.177 31.510 31.700 -0.021 0.000 0.835 23 V N -3.356 116.505 119.914 -0.088 0.000 3.432 23 V HA 0.190 4.217 4.120 -0.156 0.000 0.298 23 V C 0.453 176.393 176.094 -0.257 0.000 1.464 23 V CA -2.060 60.133 62.300 -0.178 0.000 1.046 23 V CB 0.406 32.094 31.823 -0.224 0.000 0.887 23 V HN -0.710 7.375 8.190 -0.054 0.072 0.441 24 G N 1.797 110.493 108.800 -0.174 0.000 2.672 24 G HA2 -0.211 3.614 3.960 -0.225 0.000 0.218 24 G HA3 -0.211 3.688 3.960 -0.102 0.000 0.218 24 G C -1.512 173.278 174.900 -0.183 0.000 1.238 24 G CA 3.491 48.487 45.100 -0.173 0.000 0.791 24 G HN -0.386 7.710 8.290 -0.105 0.131 0.606 25 P HA -0.025 4.331 4.420 -0.106 0.000 0.234 25 P C -1.200 176.017 177.300 -0.138 0.000 1.167 25 P CA 0.860 63.891 63.100 -0.115 0.000 0.763 25 P CB -0.459 31.191 31.700 -0.082 0.000 0.835 26 A N -2.669 120.043 122.820 -0.181 0.000 2.348 26 A HA 0.037 4.259 4.320 -0.163 0.000 0.224 26 A C 0.179 177.593 177.584 -0.284 0.000 1.227 26 A CA 0.305 52.222 52.037 -0.199 0.000 0.885 26 A CB 0.645 19.537 19.000 -0.180 0.000 0.933 26 A HN -0.015 7.795 8.150 -0.196 0.222 0.506 27 L N -5.831 115.186 121.223 -0.343 0.000 2.717 27 L HA 0.350 4.410 4.340 -0.467 0.000 0.239 27 L C 1.691 178.375 176.870 -0.309 0.000 1.086 27 L CA 1.132 55.697 54.840 -0.459 0.000 0.897 27 L CB 0.931 42.518 42.059 -0.787 0.000 1.214 27 L HN -0.546 7.323 8.230 -0.306 0.177 0.508 28 G N 1.013 109.680 108.800 -0.223 0.000 2.479 28 G HA2 -0.315 3.626 3.960 -0.132 0.000 0.220 28 G HA3 -0.315 3.578 3.960 -0.113 0.000 0.220 28 G C 0.444 175.294 174.900 -0.083 0.000 1.115 28 G CA 1.938 46.957 45.100 -0.135 0.000 0.757 28 G HN -0.409 7.745 8.290 -0.226 0.000 0.560 29 Q N -1.842 117.908 119.800 -0.084 0.000 2.365 29 Q HA 0.013 4.344 4.340 -0.015 0.000 0.203 29 Q C -0.053 175.988 176.000 0.068 0.000 0.929 29 Q CA 0.908 56.696 55.803 -0.025 0.000 0.948 29 Q CB -0.098 28.612 28.738 -0.046 0.000 1.043 29 Q HN 0.021 8.162 8.270 -0.129 0.051 0.505 30 H N -3.508 115.478 119.070 -0.140 0.000 2.074 30 H HA 0.119 4.657 4.556 -0.030 0.000 0.198 30 H C 0.955 176.266 175.328 -0.029 0.000 0.938 30 H CA 0.689 56.673 56.048 -0.106 0.000 1.125 30 H CB 2.903 32.508 29.762 -0.261 0.000 1.195 30 H HN -0.059 8.003 8.280 -0.024 0.204 0.430 31 G N -1.623 107.164 108.800 -0.021 0.000 2.608 31 G HA2 -0.028 4.027 3.960 0.158 0.000 0.210 31 G HA3 -0.028 3.990 3.960 0.097 0.000 0.210 31 G C -0.856 174.056 174.900 0.020 0.000 1.139 31 G CA 0.073 45.214 45.100 0.069 0.000 0.812 31 G HN -0.177 8.023 8.290 -0.151 0.000 0.529 32 A N -0.842 121.954 122.820 -0.041 0.000 2.860 32 A HA -0.430 3.929 4.320 -0.057 -0.074 0.267 32 A C -1.599 175.976 177.584 -0.016 0.000 1.421 32 A CA 0.981 52.998 52.037 -0.033 0.000 0.831 32 A CB -1.381 17.614 19.000 -0.009 0.000 1.041 32 A HN -0.425 7.669 8.150 -0.092 0.000 0.623 33 N N -1.928 116.764 118.700 -0.014 0.000 2.540 33 N HA 0.183 4.934 4.740 0.019 0.000 0.275 33 N C -0.817 174.715 175.510 0.038 0.000 1.053 33 N CA -1.113 51.952 53.050 0.026 0.000 0.876 33 N CB 1.848 40.376 38.487 0.068 0.000 1.284 33 N HN -0.302 8.019 8.380 -0.046 0.031 0.518 34 I N 2.396 122.983 120.570 0.027 0.000 2.188 34 I HA -0.189 4.020 4.170 0.064 0.000 0.237 34 I C 1.668 177.846 176.117 0.101 0.000 1.073 34 I CA 1.901 63.235 61.300 0.057 0.000 1.359 34 I CB 0.074 38.085 38.000 0.019 0.000 1.083 34 I HN 0.419 8.637 8.210 0.012 0.000 0.412 35 M N -0.530 119.105 119.600 0.057 0.000 2.149 35 M HA -0.263 4.239 4.480 0.036 0.000 0.261 35 M C 1.731 178.060 176.300 0.048 0.000 1.064 35 M CA 3.835 59.161 55.300 0.043 0.000 1.102 35 M CB -0.992 31.624 32.600 0.027 0.000 1.369 35 M HN -0.137 8.176 8.290 0.040 0.000 0.408 36 E N -2.048 118.192 120.200 0.066 0.000 2.418 36 E HA -0.221 4.152 4.350 0.038 0.000 0.197 36 E C 0.821 177.476 176.600 0.091 0.000 1.026 36 E CA 2.161 58.600 56.400 0.066 0.000 0.862 36 E CB -0.326 29.420 29.700 0.076 0.000 0.799 36 E HN 0.187 8.577 8.360 0.067 0.011 0.518 37 F N -1.933 117.983 119.950 -0.057 0.000 2.717 37 F HA 0.019 4.473 4.527 -0.121 0.000 0.297 37 F C 0.152 175.886 175.800 -0.110 0.000 1.113 37 F CA 0.997 58.934 58.000 -0.104 0.000 1.319 37 F CB 1.505 40.428 39.000 -0.130 0.000 1.097 37 F HN -0.294 7.900 8.300 0.191 0.220 0.595 38 V N 0.902 120.750 119.914 -0.110 0.000 2.575 38 V HA -0.319 3.619 4.120 -0.303 0.000 0.242 38 V C 1.663 177.710 176.094 -0.078 0.000 1.045 38 V CA 2.956 65.170 62.300 -0.144 0.000 1.065 38 V CB 0.185 31.993 31.823 -0.025 0.000 0.717 38 V HN -0.043 8.042 8.190 0.028 0.122 0.467 39 K N 0.402 120.776 120.400 -0.043 0.000 2.281 39 K HA -0.309 4.004 4.320 -0.011 0.000 0.203 39 K C 1.449 178.030 176.600 -0.032 0.000 1.046 39 K CA 2.662 58.935 56.287 -0.023 0.000 0.938 39 K CB -0.509 31.985 32.500 -0.010 0.000 0.737 39 K HN 0.028 8.261 8.250 -0.028 0.000 0.458 40 A N -3.637 119.139 122.820 -0.074 0.000 2.251 40 A HA -0.015 4.279 4.320 -0.045 0.000 0.209 40 A C 0.446 178.031 177.584 0.000 0.000 1.187 40 A CA 1.554 53.545 52.037 -0.075 0.000 0.823 40 A CB -0.664 18.227 19.000 -0.183 0.000 0.846 40 A HN -0.083 7.946 8.150 -0.119 0.049 0.486 41 F N -1.367 118.438 119.950 -0.241 0.000 2.557 41 F HA 0.163 4.578 4.527 -0.187 0.000 0.278 41 F C 1.439 177.163 175.800 -0.126 0.000 1.051 41 F CA 1.895 59.770 58.000 -0.209 0.000 1.357 41 F CB 1.896 40.727 39.000 -0.281 0.000 1.104 41 F HN 0.049 8.162 8.300 0.038 0.210 0.654 42 N N -0.062 118.665 118.700 0.045 0.000 2.364 42 N HA -0.262 4.475 4.740 -0.005 0.000 0.183 42 N C 0.618 176.101 175.510 -0.045 0.000 1.022 42 N CA 2.748 55.795 53.050 -0.005 0.000 0.883 42 N CB 0.230 38.721 38.487 0.007 0.000 0.965 42 N HN -0.261 8.160 8.380 0.068 0.000 0.438 43 A N -4.315 118.473 122.820 -0.053 0.000 2.390 43 A HA 0.247 4.537 4.320 -0.050 0.000 0.232 43 A C -0.630 176.902 177.584 -0.087 0.000 1.233 43 A CA 0.470 52.473 52.037 -0.056 0.000 0.907 43 A CB 0.171 19.152 19.000 -0.032 0.000 0.967 43 A HN -0.248 7.826 8.150 -0.042 0.050 0.512 44 A N -0.336 122.393 122.820 -0.151 0.000 2.011 44 A HA 0.006 4.246 4.320 -0.133 0.000 0.204 44 A C 1.361 178.776 177.584 -0.281 0.000 1.520 44 A CA 1.714 53.629 52.037 -0.205 0.000 0.819 44 A CB 1.128 19.981 19.000 -0.245 0.000 1.087 44 A HN -0.150 7.685 8.150 -0.168 0.214 0.526 45 T N -1.856 112.440 114.554 -0.430 0.000 2.732 45 T HA -0.285 3.843 4.350 -0.370 0.000 0.261 45 T C 1.538 176.105 174.700 -0.221 0.000 1.040 45 T CA 2.743 64.608 62.100 -0.392 0.000 1.145 45 T CB 0.827 69.388 68.868 -0.511 0.000 0.866 45 T HN 0.002 7.818 8.240 -0.531 0.105 0.427 46 A N 0.686 123.407 122.820 -0.165 0.000 1.986 46 A HA -0.323 3.899 4.320 -0.092 0.043 0.220 46 A C 0.871 178.397 177.584 -0.096 0.000 1.171 46 A CA 2.400 54.376 52.037 -0.102 0.000 0.640 46 A CB -0.510 18.450 19.000 -0.066 0.000 0.811 46 A HN -0.632 7.412 8.150 -0.176 0.000 0.451 47 N N -2.961 115.675 118.700 -0.107 0.000 3.103 47 N HA -0.098 4.606 4.740 -0.061 0.000 0.305 47 N C -0.809 174.637 175.510 -0.106 0.000 1.232 47 N CA 0.787 53.786 53.050 -0.085 0.000 1.190 47 N CB -1.572 36.870 38.487 -0.075 0.000 1.461 47 N HN 0.033 8.306 8.380 -0.128 0.030 0.538 48 M N 0.402 119.928 119.600 -0.124 0.000 1.873 48 M HA 0.150 4.522 4.480 -0.179 0.000 0.175 48 M C -1.061 175.099 176.300 -0.234 0.000 1.745 48 M CA 0.616 55.792 55.300 -0.206 0.000 0.885 48 M CB 2.538 34.976 32.600 -0.271 0.000 1.557 48 M HN -0.010 8.156 8.290 -0.103 0.063 0.613 49 G N -0.407 108.264 108.800 -0.216 0.000 2.481 49 G HA2 -0.138 3.837 3.960 0.025 0.000 0.234 49 G HA3 -0.138 3.861 3.960 0.064 0.000 0.234 49 G C -2.035 172.824 174.900 -0.069 0.000 2.038 49 G CA -0.171 44.889 45.100 -0.067 0.000 0.899 49 G HN 0.059 8.230 8.290 -0.199 0.000 0.543 50 D N -0.753 119.611 120.400 -0.061 0.000 4.201 50 D HA -0.400 4.219 4.640 -0.034 0.000 0.238 50 D C -2.290 173.967 176.300 -0.071 0.000 1.070 50 D CA 1.353 55.334 54.000 -0.032 0.000 1.208 50 D CB -0.481 40.339 40.800 0.033 0.000 0.825 50 D HN 0.059 8.391 8.370 -0.063 0.000 0.404 51 A N 1.039 123.803 122.820 -0.093 0.000 2.569 51 A HA 0.096 4.383 4.320 -0.054 0.000 0.292 51 A C -2.106 175.431 177.584 -0.078 0.000 1.032 51 A CA -0.472 51.507 52.037 -0.096 0.000 0.669 51 A CB 2.439 21.329 19.000 -0.183 0.000 1.290 51 A HN -0.173 7.926 8.150 -0.084 0.000 0.422 52 I N 0.494 121.033 120.570 -0.051 0.000 2.395 52 I HA 0.095 4.383 4.170 -0.024 -0.132 0.289 52 I C -0.683 175.408 176.117 -0.042 0.000 1.023 52 I CA -0.919 60.363 61.300 -0.030 0.000 1.350 52 I CB -0.053 37.943 38.000 -0.006 0.000 1.409 52 I HN 0.119 8.303 8.210 -0.042 0.000 0.507 53 V N 7.637 127.529 119.914 -0.037 0.000 2.454 53 V HA 0.436 4.532 4.120 -0.039 0.000 0.267 53 V C -2.958 173.149 176.094 0.020 0.000 0.993 53 V CA -3.934 58.338 62.300 -0.047 0.000 0.836 53 V CB 2.913 34.659 31.823 -0.129 0.000 1.055 53 V HN 0.177 8.355 8.190 -0.020 0.000 0.452 54 P HA 0.073 4.642 4.420 0.138 -0.066 0.271 54 P C -1.754 175.626 177.300 0.133 0.000 1.220 54 P CA -0.493 62.668 63.100 0.101 0.000 0.768 54 P CB 0.727 32.467 31.700 0.065 0.000 0.848 55 V N 3.220 123.266 119.914 0.220 0.000 2.732 55 V HA 0.320 4.695 4.120 0.198 -0.136 0.310 55 V C -1.499 174.702 176.094 0.179 0.000 1.053 55 V CA -2.736 59.713 62.300 0.249 0.000 0.957 55 V CB 2.656 34.752 31.823 0.454 0.000 1.018 55 V HN -0.327 8.012 8.190 0.248 0.000 0.452 56 E N 6.470 126.768 120.200 0.164 0.000 2.916 56 E HA 0.321 4.965 4.350 0.100 -0.234 0.217 56 E C -1.120 175.564 176.600 0.141 0.000 1.100 56 E CA -2.066 54.405 56.400 0.119 0.000 0.891 56 E CB 0.582 30.330 29.700 0.080 0.000 1.311 56 E HN 0.156 8.623 8.360 0.179 0.000 0.421 57 I N 3.585 124.261 120.570 0.177 0.000 2.725 57 I HA -0.244 4.324 4.170 0.338 -0.196 0.296 57 I C 0.532 176.712 176.117 0.106 0.000 1.155 57 I CA 0.424 61.862 61.300 0.230 0.000 1.450 57 I CB -1.132 37.009 38.000 0.235 0.000 1.478 57 I HN 0.200 8.509 8.210 0.165 0.000 0.642 58 T N 10.692 125.280 114.554 0.056 0.000 2.829 58 T HA -0.176 4.156 4.350 -0.029 0.000 0.293 58 T C -0.812 173.807 174.700 -0.137 0.000 0.970 58 T CA 1.872 63.934 62.100 -0.063 0.000 1.168 58 T CB 0.027 68.816 68.868 -0.131 0.000 0.911 58 T HN -0.134 8.153 8.240 0.078 0.000 0.535 59 I N 7.235 127.744 120.570 -0.102 0.000 2.310 59 I HA 0.130 4.294 4.170 -0.010 0.000 0.287 59 I C -0.436 175.699 176.117 0.031 0.000 1.073 59 I CA -2.584 58.662 61.300 -0.090 0.000 1.216 59 I CB -2.096 35.773 38.000 -0.218 0.000 1.415 59 I HN 0.093 8.262 8.210 -0.068 0.000 0.480 60 Y N 7.355 127.782 120.300 0.211 0.000 2.139 60 Y HA -0.194 4.578 4.550 0.103 -0.161 0.368 60 Y C 1.566 177.547 175.900 0.135 0.000 1.260 60 Y CA 0.972 59.163 58.100 0.152 0.000 1.696 60 Y CB -0.188 38.364 38.460 0.152 0.000 1.439 60 Y HN -0.499 7.741 8.280 -0.067 0.000 0.707 61 A N -2.421 120.577 122.820 0.297 0.000 1.859 61 A HA -0.294 4.108 4.320 0.137 0.000 0.217 61 A C 0.083 177.783 177.584 0.193 0.000 1.198 61 A CA 2.471 54.613 52.037 0.175 0.000 0.629 61 A CB 0.095 19.161 19.000 0.110 0.000 0.830 61 A HN -0.001 8.403 8.150 0.295 -0.077 0.446 62 D N -6.060 114.477 120.400 0.227 0.000 4.198 62 D HA -0.012 4.846 4.640 0.364 0.000 0.248 62 D C -0.684 175.708 176.300 0.153 0.000 1.482 62 D CA 0.918 55.055 54.000 0.227 0.000 0.784 62 D CB -0.191 40.691 40.800 0.138 0.000 1.375 62 D HN -0.195 8.308 8.370 0.221 0.000 0.821 63 R N 0.257 120.863 120.500 0.176 0.000 2.191 63 R HA 0.231 4.600 4.340 0.048 0.000 0.187 63 R C -0.797 175.542 176.300 0.065 0.000 1.078 63 R CA -0.060 56.097 56.100 0.094 0.000 1.139 63 R CB 1.681 32.029 30.300 0.080 0.000 1.120 63 R HN 0.231 8.674 8.270 0.288 0.000 0.536 64 S N -4.380 111.461 115.700 0.235 0.000 2.752 64 S HA 0.402 4.885 4.470 0.021 0.000 0.284 64 S C -2.513 172.307 174.600 0.367 0.000 1.189 64 S CA -0.905 57.411 58.200 0.194 0.000 0.835 64 S CB 2.931 66.216 63.200 0.140 0.000 1.192 64 S HN -0.515 8.059 8.310 0.440 0.000 0.506 65 F N -4.459 115.535 119.950 0.072 0.000 2.664 65 F HA 1.063 5.414 4.527 -0.487 -0.115 0.317 65 F C -1.397 174.362 175.800 -0.067 0.000 1.108 65 F CA -2.004 55.944 58.000 -0.086 0.000 0.957 65 F CB 3.586 42.702 39.000 0.194 0.000 1.365 65 F HN 0.010 8.103 8.300 -0.346 0.000 0.475 66 T N -3.727 110.822 114.554 -0.010 0.000 2.841 66 T HA 0.351 4.467 4.350 -0.390 0.000 0.276 66 T C -1.973 172.876 174.700 0.248 0.000 1.003 66 T CA -2.189 59.835 62.100 -0.126 0.000 0.995 66 T CB 2.468 71.222 68.868 -0.190 0.000 1.260 66 T HN 0.462 8.721 8.240 0.031 0.000 0.581 67 F N -4.202 115.818 119.950 0.116 0.000 2.686 67 F HA 0.324 4.960 4.527 0.180 0.000 0.315 67 F C -3.008 172.861 175.800 0.115 0.000 1.088 67 F CA -0.260 57.843 58.000 0.172 0.000 1.034 67 F CB 0.803 39.965 39.000 0.271 0.000 1.280 67 F HN -0.132 7.868 8.300 -0.501 0.000 0.463 68 V N -1.892 118.180 119.914 0.263 0.000 2.969 68 V HA 0.310 4.521 4.120 0.152 0.000 0.304 68 V C -1.748 174.424 176.094 0.131 0.000 1.192 68 V CA -3.159 59.228 62.300 0.145 0.000 0.962 68 V CB 3.597 35.448 31.823 0.046 0.000 1.045 68 V HN -0.360 8.010 8.190 0.300 0.000 0.428 69 T N 1.953 116.539 114.554 0.054 0.000 2.767 69 T HA 0.169 4.511 4.350 -0.012 0.000 0.284 69 T C -0.240 174.439 174.700 -0.034 0.000 0.973 69 T CA -1.296 60.785 62.100 -0.032 0.000 0.996 69 T CB 0.833 69.608 68.868 -0.154 0.000 0.927 69 T HN -0.188 8.081 8.240 0.048 0.000 0.456 70 K N 6.954 127.337 120.400 -0.028 0.000 2.297 70 K HA 0.137 4.446 4.320 -0.019 0.000 0.286 70 K C 0.075 176.642 176.600 -0.056 0.000 1.053 70 K CA -1.033 55.238 56.287 -0.027 0.000 0.940 70 K CB 0.394 32.889 32.500 -0.008 0.000 1.019 70 K HN 0.350 8.589 8.250 -0.018 0.000 0.475 71 T N 3.581 118.104 114.554 -0.053 0.000 2.855 71 T HA -0.029 4.262 4.350 -0.098 0.000 0.314 71 T C -0.896 173.759 174.700 -0.075 0.000 1.077 71 T CA -1.594 60.463 62.100 -0.071 0.000 1.095 71 T CB -0.329 68.510 68.868 -0.048 0.000 0.987 71 T HN 0.047 8.265 8.240 -0.037 0.000 0.546 72 P HA 0.116 4.476 4.420 -0.100 0.000 0.273 72 P C -1.687 175.595 177.300 -0.031 0.000 1.250 72 P CA -1.444 61.588 63.100 -0.113 0.000 0.793 72 P CB -0.543 30.993 31.700 -0.274 0.000 1.011 73 P HA 0.031 4.463 4.420 0.019 0.000 0.272 73 P C 0.342 177.684 177.300 0.070 0.000 1.240 73 P CA -0.651 62.468 63.100 0.032 0.000 0.791 73 P CB 0.406 32.126 31.700 0.034 0.000 0.978 74 A N 1.114 123.963 122.820 0.048 0.000 2.019 74 A HA -0.218 4.134 4.320 0.053 0.000 0.219 74 A C 2.129 179.742 177.584 0.048 0.000 1.164 74 A CA 2.615 54.678 52.037 0.043 0.000 0.644 74 A CB -0.482 18.527 19.000 0.014 0.000 0.805 74 A HN 0.339 8.508 8.150 0.031 0.000 0.449 75 S N -1.411 114.320 115.700 0.053 0.000 2.400 75 S HA -0.346 4.133 4.470 0.014 0.000 0.232 75 S C 1.242 175.878 174.600 0.059 0.000 1.025 75 S CA 2.701 60.926 58.200 0.042 0.000 0.993 75 S CB -0.598 62.629 63.200 0.044 0.000 0.808 75 S HN 0.187 8.496 8.310 0.050 0.031 0.478 76 Y N 1.771 122.060 120.300 -0.018 0.000 2.384 76 Y HA -0.255 4.285 4.550 -0.016 0.000 0.289 76 Y C 0.932 176.818 175.900 -0.023 0.000 1.152 76 Y CA 2.601 60.690 58.100 -0.019 0.000 1.258 76 Y CB 0.193 38.641 38.460 -0.020 0.000 0.979 76 Y HN -0.631 7.654 8.280 0.211 0.121 0.549 77 L N -3.340 117.831 121.223 -0.087 0.000 2.408 77 L HA -0.278 3.883 4.340 -0.298 0.000 0.215 77 L C 1.947 178.735 176.870 -0.137 0.000 1.081 77 L CA 1.124 55.869 54.840 -0.158 0.000 0.840 77 L CB 0.599 42.627 42.059 -0.051 0.000 1.002 77 L HN -0.271 7.801 8.230 0.036 0.180 0.468 78 I N 1.082 121.599 120.570 -0.088 0.000 2.264 78 I HA -0.590 3.532 4.170 -0.079 0.000 0.248 78 I C 1.541 177.607 176.117 -0.085 0.000 1.111 78 I CA 3.941 65.196 61.300 -0.075 0.000 1.382 78 I CB -0.585 37.389 38.000 -0.044 0.000 1.060 78 I HN -0.596 7.472 8.210 -0.055 0.109 0.418 79 R N -2.566 117.872 120.500 -0.104 0.000 2.200 79 R HA -0.350 3.950 4.340 -0.066 0.000 0.234 79 R C 1.995 178.228 176.300 -0.111 0.000 1.127 79 R CA 2.964 59.004 56.100 -0.100 0.000 0.989 79 R CB -0.659 29.572 30.300 -0.115 0.000 0.869 79 R HN -0.435 7.756 8.270 -0.112 0.012 0.459 80 K N -0.757 119.558 120.400 -0.142 0.000 2.002 80 K HA -0.265 3.981 4.320 -0.123 0.000 0.209 80 K C 1.531 178.083 176.600 -0.081 0.000 1.048 80 K CA 2.814 59.027 56.287 -0.123 0.000 0.930 80 K CB -0.356 32.061 32.500 -0.139 0.000 0.714 80 K HN -0.372 7.601 8.250 -0.166 0.178 0.438 81 A N -0.665 122.109 122.820 -0.077 0.000 1.848 81 A HA -0.324 3.962 4.320 -0.056 0.000 0.217 81 A C 1.617 179.177 177.584 -0.041 0.000 1.220 81 A CA 2.426 54.428 52.037 -0.058 0.000 0.645 81 A CB -0.652 18.312 19.000 -0.061 0.000 0.842 81 A HN -0.592 7.505 8.150 -0.089 0.000 0.451 82 A N -3.195 119.603 122.820 -0.038 0.000 1.841 82 A HA -0.292 4.018 4.320 -0.018 0.000 0.216 82 A C 0.123 177.692 177.584 -0.026 0.000 1.199 82 A CA 1.485 53.507 52.037 -0.025 0.000 0.621 82 A CB 0.885 19.873 19.000 -0.022 0.000 0.835 82 A HN -0.471 7.653 8.150 -0.043 0.000 0.445 83 G N -5.255 103.524 108.800 -0.036 0.000 2.247 83 G HA2 -0.158 3.811 3.960 -0.044 0.000 0.111 83 G HA3 -0.158 3.787 3.960 -0.025 0.000 0.111 83 G C -0.179 174.703 174.900 -0.030 0.000 1.045 83 G CA -0.349 44.731 45.100 -0.034 0.000 0.715 83 G HN -0.261 8.003 8.290 -0.044 0.000 0.485 84 L N -2.453 118.749 121.223 -0.034 0.000 2.022 84 L HA -0.103 4.227 4.340 -0.017 0.000 0.204 84 L C -0.168 176.686 176.870 -0.025 0.000 1.076 84 L CA 1.554 56.379 54.840 -0.025 0.000 0.749 84 L CB 0.338 42.385 42.059 -0.021 0.000 0.903 84 L HN -0.696 7.508 8.230 -0.043 0.000 0.439 85 E N -2.755 117.421 120.200 -0.040 0.000 2.620 85 E HA -0.034 4.309 4.350 -0.012 0.000 0.255 85 E C -0.837 175.738 176.600 -0.042 0.000 1.346 85 E CA -0.267 56.112 56.400 -0.035 0.000 1.013 85 E CB 1.064 30.736 29.700 -0.048 0.000 1.131 85 E HN -0.448 7.879 8.360 -0.056 0.000 0.608 86 K N 0.709 121.095 120.400 -0.024 0.000 2.466 86 K HA -0.207 4.106 4.320 -0.012 0.000 0.278 86 K C -0.208 176.365 176.600 -0.045 0.000 1.048 86 K CA 0.915 57.190 56.287 -0.019 0.000 1.088 86 K CB -0.460 32.044 32.500 0.007 0.000 0.884 86 K HN 0.134 8.381 8.250 -0.004 0.000 0.478 87 G N 3.023 111.804 108.800 -0.032 0.000 2.673 87 G HA2 0.141 4.077 3.960 -0.040 0.000 0.292 87 G HA3 0.141 4.071 3.960 -0.050 0.000 0.292 87 G C -2.186 172.709 174.900 -0.008 0.000 1.450 87 G CA -0.197 44.882 45.100 -0.035 0.000 0.837 87 G HN -0.180 8.098 8.290 -0.020 0.000 0.505 88 A N -0.259 122.567 122.820 0.011 0.000 2.568 88 A HA 0.406 4.739 4.320 0.022 0.000 0.291 88 A C -1.247 176.404 177.584 0.111 0.000 1.159 88 A CA -0.156 51.904 52.037 0.039 0.000 0.679 88 A CB 1.531 20.550 19.000 0.033 0.000 1.285 88 A HN 0.047 8.202 8.150 0.007 0.000 0.428 89 H N -0.699 118.358 119.070 -0.021 0.000 2.794 89 H HA -0.172 4.374 4.556 -0.016 0.000 0.334 89 H C -1.533 173.781 175.328 -0.023 0.000 1.154 89 H CA 0.261 56.297 56.048 -0.019 0.000 1.129 89 H CB -1.196 28.554 29.762 -0.019 0.000 1.600 89 H HN 0.172 8.483 8.280 0.051 0.000 0.410 90 K N 3.014 123.506 120.400 0.153 0.000 2.295 90 K HA 0.355 4.722 4.320 0.079 0.000 0.239 90 K C -1.303 175.346 176.600 0.081 0.000 0.991 90 K CA -2.749 53.591 56.287 0.089 0.000 0.845 90 K CB 1.378 33.898 32.500 0.034 0.000 1.197 90 K HN -0.183 8.120 8.250 0.088 0.000 0.441 91 P HA 0.002 4.453 4.420 0.052 0.000 0.219 91 P C -0.150 177.164 177.300 0.024 0.000 1.150 91 P CA 0.340 63.463 63.100 0.039 0.000 0.814 91 P CB 0.481 32.194 31.700 0.023 0.000 0.787 92 G N -0.827 107.983 108.800 0.017 0.000 2.553 92 G HA2 0.021 3.987 3.960 0.009 0.000 0.278 92 G HA3 0.021 3.986 3.960 0.007 0.000 0.278 92 G C 0.134 175.037 174.900 0.006 0.000 1.349 92 G CA -0.638 44.467 45.100 0.009 0.000 1.037 92 G HN -0.131 8.169 8.290 0.017 0.000 0.508 93 R N -1.129 119.372 120.500 0.001 0.000 2.039 93 R HA -0.013 4.324 4.340 -0.005 0.000 0.218 93 R C 0.128 176.425 176.300 -0.005 0.000 1.220 93 R CA 0.982 57.080 56.100 -0.003 0.000 0.993 93 R CB 0.869 31.167 30.300 -0.003 0.000 0.881 93 R HN 0.044 8.315 8.270 0.002 0.000 0.450 94 E N -0.384 119.814 120.200 -0.003 0.000 3.124 94 E HA 0.063 4.411 4.350 -0.005 0.000 0.331 94 E C -1.958 174.640 176.600 -0.003 0.000 1.139 94 E CA -0.117 56.281 56.400 -0.004 0.000 0.949 94 E CB 0.308 30.005 29.700 -0.006 0.000 1.423 94 E HN -0.207 8.152 8.360 -0.002 0.000 0.388 95 K N 0.270 120.669 120.400 -0.003 0.000 2.477 95 K HA 0.383 4.702 4.320 -0.002 0.000 0.255 95 K C -1.934 174.664 176.600 -0.004 0.000 0.952 95 K CA -0.813 55.473 56.287 -0.002 0.000 0.826 95 K CB 1.794 34.293 32.500 -0.000 0.000 1.331 95 K HN -0.387 7.862 8.250 -0.002 0.000 0.437 96 V N 1.502 121.414 119.914 -0.004 0.000 2.841 96 V HA 0.341 4.697 4.120 -0.009 -0.240 0.310 96 V C -0.130 175.961 176.094 -0.004 0.000 1.090 96 V CA -0.671 61.625 62.300 -0.007 0.000 0.930 96 V CB 2.276 34.094 31.823 -0.009 0.000 1.014 96 V HN 0.219 8.407 8.190 -0.003 0.000 0.425 97 G N 4.362 113.159 108.800 -0.005 0.000 3.233 97 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.686 97 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.686 97 G C -2.024 172.877 174.900 0.002 0.000 1.153 97 G CA -0.773 44.326 45.100 -0.002 0.000 0.853 97 G HN 0.099 8.276 8.290 -0.009 0.108 0.582 98 R N 1.162 121.665 120.500 0.004 0.000 1.156 98 R HA -0.376 3.972 4.340 0.013 0.000 0.422 98 R C -1.457 174.849 176.300 0.010 0.000 1.346 98 R CA 1.001 57.107 56.100 0.010 0.000 1.139 98 R CB 0.150 30.457 30.300 0.012 0.000 3.355 98 R HN 0.025 8.296 8.270 0.002 0.000 0.502 99 I N -1.905 118.674 120.570 0.016 0.000 3.466 99 I HA 0.515 4.692 4.170 0.012 0.000 0.311 99 I C -2.129 174.010 176.117 0.038 0.000 1.155 99 I CA -1.541 59.768 61.300 0.015 0.000 0.959 99 I CB 3.331 41.328 38.000 -0.005 0.000 1.332 99 I HN 0.015 8.238 8.210 0.022 0.000 0.483 100 T N -5.612 108.967 114.554 0.042 0.000 2.922 100 T HA 0.254 4.846 4.350 0.107 -0.177 0.281 100 T C 0.853 175.627 174.700 0.124 0.000 1.005 100 T CA -2.171 59.983 62.100 0.090 0.000 0.982 100 T CB 2.331 71.248 68.868 0.082 0.000 1.158 100 T HN -0.223 8.029 8.240 0.021 0.000 0.566 101 W N 1.331 122.628 121.300 -0.005 0.000 2.699 101 W HA -0.221 4.435 4.660 -0.005 0.000 0.249 101 W C 0.051 176.566 176.519 -0.006 0.000 1.280 101 W CA 2.917 60.259 57.345 -0.005 0.000 1.345 101 W CB 0.150 29.607 29.460 -0.004 0.000 1.128 101 W HN 0.210 8.580 8.180 0.316 0.000 0.642 102 E N -0.501 119.711 120.200 0.021 0.000 2.112 102 E HA -0.322 3.984 4.350 -0.073 0.000 0.190 102 E C 1.785 178.304 176.600 -0.136 0.000 0.979 102 E CA 2.554 58.921 56.400 -0.055 0.000 0.814 102 E CB -0.787 28.923 29.700 0.016 0.000 0.762 102 E HN 0.242 8.593 8.360 0.101 0.069 0.460 103 Q N -0.781 118.952 119.800 -0.113 0.000 2.016 103 Q HA -0.279 4.000 4.340 -0.102 0.000 0.200 103 Q C 2.341 178.229 176.000 -0.187 0.000 0.978 103 Q CA 2.173 57.904 55.803 -0.120 0.000 0.833 103 Q CB -0.569 28.122 28.738 -0.078 0.000 0.895 103 Q HN -0.662 7.567 8.270 -0.067 0.000 0.427 104 V N -0.124 119.635 119.914 -0.257 0.000 2.370 104 V HA -0.425 3.560 4.120 -0.226 0.000 0.252 104 V C 1.399 177.263 176.094 -0.383 0.000 1.068 104 V CA 3.111 65.212 62.300 -0.332 0.000 1.061 104 V CB -0.518 31.026 31.823 -0.466 0.000 0.656 104 V HN -0.912 7.139 8.190 -0.231 0.000 0.455 105 L N -2.707 118.228 121.223 -0.479 0.000 2.156 105 L HA -0.267 3.852 4.340 -0.368 0.000 0.208 105 L C 2.165 178.912 176.870 -0.206 0.000 1.095 105 L CA 2.563 57.182 54.840 -0.369 0.000 0.770 105 L CB -0.738 41.099 42.059 -0.371 0.000 0.914 105 L HN -0.777 7.111 8.230 -0.551 0.012 0.439 106 E N -2.146 117.949 120.200 -0.176 0.000 2.267 106 E HA -0.286 4.003 4.350 -0.102 0.000 0.197 106 E C 1.499 178.035 176.600 -0.108 0.000 0.998 106 E CA 2.793 59.121 56.400 -0.120 0.000 0.830 106 E CB -0.013 29.624 29.700 -0.106 0.000 0.751 106 E HN -0.498 7.614 8.360 -0.201 0.128 0.491 107 I N -1.584 118.912 120.570 -0.123 0.000 3.039 107 I HA -0.135 3.987 4.170 -0.080 0.000 0.270 107 I C 1.054 177.118 176.117 -0.088 0.000 1.150 107 I CA 1.868 63.109 61.300 -0.097 0.000 1.448 107 I CB 0.842 38.784 38.000 -0.097 0.000 1.197 107 I HN -0.818 7.139 8.210 -0.156 0.159 0.450 108 A N 0.033 122.783 122.820 -0.117 0.000 1.948 108 A HA -0.350 3.924 4.320 -0.077 0.000 0.220 108 A C 1.365 178.908 177.584 -0.068 0.000 1.177 108 A CA 2.960 54.939 52.037 -0.097 0.000 0.636 108 A CB -0.669 18.249 19.000 -0.136 0.000 0.815 108 A HN -0.152 7.904 8.150 -0.157 0.000 0.449 109 K N -2.301 118.056 120.400 -0.072 0.000 1.987 109 K HA -0.502 3.793 4.320 -0.041 0.000 0.216 109 K C 2.370 178.949 176.600 -0.036 0.000 1.051 109 K CA 3.420 59.678 56.287 -0.050 0.000 0.942 109 K CB -0.154 32.315 32.500 -0.052 0.000 0.722 109 K HN -0.385 7.792 8.250 -0.093 0.018 0.444 110 Q N -3.120 116.657 119.800 -0.038 0.000 2.364 110 Q HA -0.212 4.115 4.340 -0.023 0.000 0.209 110 Q C 1.741 177.729 176.000 -0.020 0.000 0.977 110 Q CA 2.282 58.070 55.803 -0.026 0.000 0.885 110 Q CB -0.377 28.346 28.738 -0.025 0.000 0.941 110 Q HN -0.229 8.013 8.270 -0.047 0.000 0.464 111 K N -0.607 119.778 120.400 -0.025 0.000 3.041 111 K HA 0.042 4.356 4.320 -0.011 0.000 0.243 111 K C -1.090 175.501 176.600 -0.016 0.000 1.167 111 K CA -0.509 55.767 56.287 -0.018 0.000 1.235 111 K CB -0.699 31.787 32.500 -0.023 0.000 1.205 111 K HN -0.631 7.419 8.250 -0.035 0.179 0.448 112 M N -1.250 118.341 119.600 -0.014 0.000 2.911 112 M HA 0.325 4.801 4.480 -0.007 0.000 0.381 112 M C -1.400 174.896 176.300 -0.006 0.000 1.287 112 M CA -1.735 53.560 55.300 -0.009 0.000 0.858 112 M CB -0.646 31.948 32.600 -0.010 0.000 1.385 112 M HN -0.766 7.413 8.290 -0.015 0.103 0.504 113 P HA 0.027 4.444 4.420 -0.005 0.000 0.215 113 P C -0.422 176.876 177.300 -0.003 0.000 1.157 113 P CA 1.895 64.992 63.100 -0.005 0.000 0.859 113 P CB 0.394 32.091 31.700 -0.005 0.000 0.786 114 D N -5.038 115.361 120.400 -0.002 0.000 2.479 114 D HA 0.032 4.672 4.640 -0.000 0.000 0.221 114 D C -0.690 175.611 176.300 0.002 0.000 1.104 114 D CA -0.504 53.496 54.000 0.000 0.000 0.849 114 D CB 0.583 41.383 40.800 0.001 0.000 1.072 114 D HN -0.389 7.979 8.370 -0.002 0.000 0.502 115 L N 0.850 122.074 121.223 0.001 0.000 2.667 115 L HA -0.100 4.243 4.340 0.005 0.000 0.278 115 L C 0.246 177.119 176.870 0.005 0.000 1.217 115 L CA 0.110 54.952 54.840 0.004 0.000 0.935 115 L CB -0.039 42.022 42.059 0.002 0.000 1.193 115 L HN -0.359 7.871 8.230 -0.000 0.000 0.493 116 N N 5.051 123.755 118.700 0.007 0.000 3.210 116 N HA -0.029 4.715 4.740 0.006 0.000 0.314 116 N C -1.008 174.508 175.510 0.010 0.000 1.291 116 N CA -0.093 52.962 53.050 0.008 0.000 1.202 116 N CB -1.276 37.216 38.487 0.008 0.000 1.475 116 N HN 0.270 8.654 8.380 0.008 0.000 0.554 117 T N -1.361 113.199 114.554 0.010 0.000 2.956 117 T HA 0.446 4.805 4.350 0.016 0.000 0.312 117 T C -0.811 173.897 174.700 0.012 0.000 1.151 117 T CA -0.867 61.242 62.100 0.014 0.000 1.024 117 T CB 2.686 71.565 68.868 0.019 0.000 1.140 117 T HN -0.284 7.879 8.240 0.008 0.082 0.473 118 T N -1.546 113.017 114.554 0.015 0.000 3.056 118 T HA 0.048 4.404 4.350 0.009 0.000 0.241 118 T C -0.225 174.486 174.700 0.018 0.000 1.006 118 T CA 0.207 62.315 62.100 0.013 0.000 1.115 118 T CB 0.642 69.517 68.868 0.012 0.000 0.939 118 T HN -0.057 8.193 8.240 0.018 0.000 0.462 119 D N 3.080 123.496 120.400 0.027 0.000 2.390 119 D HA 0.012 4.674 4.640 0.035 0.000 0.249 119 D C 0.755 177.083 176.300 0.047 0.000 1.144 119 D CA 0.266 54.290 54.000 0.039 0.000 0.880 119 D CB 0.960 41.788 40.800 0.048 0.000 1.182 119 D HN -0.097 8.289 8.370 0.026 0.000 0.451 120 L N 3.673 124.925 121.223 0.049 0.000 2.083 120 L HA -0.372 3.972 4.340 0.008 0.000 0.209 120 L C 1.759 178.682 176.870 0.088 0.000 1.083 120 L CA 3.242 58.103 54.840 0.036 0.000 0.752 120 L CB 0.339 42.410 42.059 0.020 0.000 0.899 120 L HN 0.488 8.747 8.230 0.048 0.000 0.433 121 E N -1.899 118.409 120.200 0.179 0.000 2.208 121 E HA -0.322 4.369 4.350 0.568 0.000 0.193 121 E C 2.216 178.958 176.600 0.236 0.000 0.988 121 E CA 2.559 59.161 56.400 0.337 0.000 0.828 121 E CB -0.401 29.473 29.700 0.289 0.000 0.763 121 E HN 0.483 8.917 8.360 0.147 0.014 0.478 122 A N -1.809 121.090 122.820 0.131 0.000 2.119 122 A HA 0.030 4.408 4.320 0.098 0.000 0.216 122 A C 0.559 178.188 177.584 0.076 0.000 1.152 122 A CA 1.914 54.006 52.037 0.092 0.000 0.708 122 A CB -0.720 18.315 19.000 0.059 0.000 0.805 122 A HN -0.109 7.966 8.150 0.108 0.140 0.460 123 A N -4.480 118.378 122.820 0.063 0.000 2.252 123 A HA 0.125 4.464 4.320 0.031 0.000 0.213 123 A C 0.210 177.803 177.584 0.014 0.000 1.188 123 A CA 0.708 52.763 52.037 0.030 0.000 0.863 123 A CB 0.975 19.978 19.000 0.006 0.000 0.893 123 A HN -0.553 7.481 8.150 0.070 0.157 0.495 124 A N -1.418 121.421 122.820 0.031 0.000 2.095 124 A HA -0.071 4.179 4.320 -0.116 0.000 0.212 124 A C 0.814 178.472 177.584 0.123 0.000 1.162 124 A CA 1.295 53.296 52.037 -0.059 0.000 0.753 124 A CB 0.079 18.855 19.000 -0.373 0.000 0.840 124 A HN -0.346 7.746 8.150 0.089 0.112 0.468 125 R N -1.055 119.590 120.500 0.242 0.000 2.139 125 R HA -0.386 4.177 4.340 0.370 0.000 0.243 125 R C 1.482 177.869 176.300 0.144 0.000 1.145 125 R CA 2.975 59.220 56.100 0.242 0.000 0.976 125 R CB -0.252 30.140 30.300 0.154 0.000 0.866 125 R HN -0.548 7.850 8.270 0.213 0.000 0.449 126 M N -5.003 114.649 119.600 0.087 0.000 2.486 126 M HA 0.012 4.527 4.480 0.059 0.000 0.264 126 M C 1.146 177.469 176.300 0.038 0.000 1.125 126 M CA 2.542 57.874 55.300 0.054 0.000 1.144 126 M CB 0.289 32.910 32.600 0.035 0.000 1.353 126 M HN -0.556 7.751 8.290 0.078 0.029 0.466 127 I N -0.743 119.836 120.570 0.016 0.000 2.928 127 I HA -0.039 4.123 4.170 -0.013 0.000 0.266 127 I C 1.293 177.406 176.117 -0.006 0.000 1.234 127 I CA -0.442 60.845 61.300 -0.022 0.000 1.483 127 I CB -1.885 36.063 38.000 -0.086 0.000 1.097 127 I HN -0.341 7.758 8.210 0.017 0.121 0.455 128 A N -0.926 121.929 122.820 0.059 0.000 2.067 128 A HA -0.093 4.277 4.320 0.084 0.000 0.217 128 A C 0.650 178.290 177.584 0.094 0.000 1.156 128 A CA 1.788 53.901 52.037 0.126 0.000 0.683 128 A CB -0.085 19.118 19.000 0.338 0.000 0.808 128 A HN -0.186 7.972 8.150 0.090 0.046 0.455 129 G N -3.629 105.214 108.800 0.072 0.000 3.393 129 G HA2 0.169 4.161 3.960 0.053 0.000 0.255 129 G HA3 0.169 4.160 3.960 0.051 0.000 0.255 129 G C -0.473 174.448 174.900 0.034 0.000 1.097 129 G CA -0.025 45.107 45.100 0.052 0.000 0.780 129 G HN -0.251 7.946 8.290 0.071 0.136 0.540 130 S N 2.267 117.983 115.700 0.027 0.000 2.357 130 S HA -0.027 4.455 4.470 0.019 0.000 0.209 130 S C 1.696 176.305 174.600 0.015 0.000 1.023 130 S CA 1.292 59.502 58.200 0.017 0.000 0.933 130 S CB 0.535 63.740 63.200 0.010 0.000 0.897 130 S HN -0.778 7.373 8.310 0.028 0.177 0.529 131 A N 1.731 124.557 122.820 0.009 0.000 2.032 131 A HA -0.348 3.975 4.320 0.005 0.000 0.221 131 A C 1.122 178.714 177.584 0.013 0.000 1.165 131 A CA 2.848 54.889 52.037 0.007 0.000 0.645 131 A CB -0.330 18.669 19.000 -0.002 0.000 0.807 131 A HN -0.058 8.095 8.150 0.005 0.000 0.453 132 R N -2.876 117.636 120.500 0.020 0.000 2.200 132 R HA -0.298 4.213 4.340 0.021 -0.158 0.234 132 R C 1.791 178.102 176.300 0.018 0.000 1.127 132 R CA 2.143 58.256 56.100 0.022 0.000 0.989 132 R CB -0.991 29.326 30.300 0.028 0.000 0.869 132 R HN 0.207 8.450 8.270 0.023 0.041 0.459 133 S N -1.700 114.010 115.700 0.016 0.000 2.414 133 S HA -0.165 4.314 4.470 0.015 0.000 0.227 133 S C 1.285 175.892 174.600 0.013 0.000 1.022 133 S CA 1.849 60.058 58.200 0.015 0.000 0.958 133 S CB 0.222 63.431 63.200 0.015 0.000 0.797 133 S HN -0.039 8.110 8.310 0.017 0.171 0.493 134 M N 0.119 119.726 119.600 0.012 0.000 2.081 134 M HA -0.099 4.388 4.480 0.012 0.000 0.261 134 M C 1.399 177.704 176.300 0.009 0.000 1.075 134 M CA 1.760 57.066 55.300 0.011 0.000 1.133 134 M CB 1.122 33.727 32.600 0.009 0.000 1.330 134 M HN -0.398 7.755 8.290 0.012 0.144 0.414 135 G N -2.819 105.986 108.800 0.009 0.000 3.298 135 G HA2 -0.061 3.905 3.960 0.010 0.000 0.226 135 G HA3 -0.061 3.903 3.960 0.008 0.000 0.226 135 G C -1.522 173.383 174.900 0.008 0.000 1.138 135 G CA -0.407 44.698 45.100 0.009 0.000 1.136 135 G HN -0.434 7.862 8.290 0.009 0.000 0.618 136 V N -0.198 119.722 119.914 0.010 0.000 2.769 136 V HA 0.298 4.423 4.120 0.009 0.000 0.312 136 V C -1.552 174.552 176.094 0.017 0.000 1.058 136 V CA -2.260 60.047 62.300 0.011 0.000 0.952 136 V CB 3.484 35.311 31.823 0.007 0.000 1.019 136 V HN -0.796 7.400 8.190 0.011 0.000 0.445 137 E N 6.188 126.400 120.200 0.019 0.000 2.055 137 E HA 0.248 4.613 4.350 0.026 0.000 0.274 137 E C -1.032 175.591 176.600 0.038 0.000 0.949 137 E CA -1.393 55.023 56.400 0.026 0.000 0.775 137 E CB 1.149 30.861 29.700 0.021 0.000 1.097 137 E HN 0.243 8.613 8.360 0.016 0.000 0.404 138 V N 6.352 126.296 119.914 0.051 0.000 2.585 138 V HA -0.191 3.977 4.120 0.081 0.000 0.296 138 V C -0.357 175.787 176.094 0.084 0.000 1.035 138 V CA 1.218 63.566 62.300 0.081 0.000 1.084 138 V CB 0.270 32.158 31.823 0.107 0.000 0.953 138 V HN 0.297 8.514 8.190 0.046 0.000 0.483 139 V N 7.273 127.250 119.914 0.105 0.000 2.888 139 V HA 0.209 4.370 4.120 0.068 0.000 0.309 139 V C -0.420 175.755 176.094 0.136 0.000 1.114 139 V CA -0.734 61.620 62.300 0.090 0.000 0.940 139 V CB 3.079 34.937 31.823 0.059 0.000 1.021 139 V HN -0.060 8.202 8.190 0.120 0.000 0.426 140 G N 3.243 112.098 108.800 0.092 0.000 2.148 140 G HA2 -0.270 3.718 3.960 0.047 0.000 0.203 140 G HA3 -0.270 3.807 3.960 0.195 0.000 0.203 140 G C -1.058 173.835 174.900 -0.011 0.000 0.993 140 G CA -0.229 44.931 45.100 0.100 0.000 0.661 140 G HN 0.134 8.452 8.290 0.048 0.000 0.518 141 A N 1.187 123.954 122.820 -0.089 0.000 3.047 141 A HA 0.359 4.214 4.320 -0.775 0.000 0.337 141 A C -1.650 175.767 177.584 -0.277 0.000 1.143 141 A CA -2.158 49.649 52.037 -0.383 0.000 0.905 141 A CB 0.403 19.231 19.000 -0.287 0.000 1.088 141 A HN -0.176 7.970 8.150 -0.007 0.000 0.488 142 P HA 0.066 4.415 4.420 -0.118 0.000 0.288 142 P C -0.982 176.213 177.300 -0.175 0.000 1.291 142 P CA -1.158 61.842 63.100 -0.166 0.000 0.766 142 P CB 0.580 32.199 31.700 -0.134 0.000 1.242 143 E N -0.269 119.859 120.200 -0.119 0.000 2.311 143 E HA -0.174 4.117 4.350 -0.099 0.000 0.247 143 E C 0.054 176.582 176.600 -0.119 0.000 1.215 143 E CA 0.200 56.538 56.400 -0.102 0.000 0.957 143 E CB -1.777 27.881 29.700 -0.069 0.000 1.020 143 E HN 0.007 8.309 8.360 -0.096 0.000 0.461 144 V N 0.391 120.220 119.914 -0.142 0.000 3.923 144 V HA -0.055 3.962 4.120 -0.171 0.000 0.292 144 V C -0.492 175.552 176.094 -0.084 0.000 1.070 144 V CA -0.482 61.734 62.300 -0.139 0.000 1.103 144 V CB 0.528 32.267 31.823 -0.141 0.000 1.175 144 V HN -0.133 7.969 8.190 -0.146 0.000 0.471 145 K N 1.004 121.365 120.400 -0.065 0.000 2.443 145 K HA 0.145 4.441 4.320 -0.039 0.000 0.252 145 K C -1.141 175.443 176.600 -0.026 0.000 0.933 145 K CA -0.386 55.876 56.287 -0.041 0.000 0.792 145 K CB 1.301 33.780 32.500 -0.036 0.000 1.185 145 K HN 0.100 8.308 8.250 -0.070 0.000 0.425 146 D N 4.132 124.521 120.400 -0.019 0.000 2.389 146 D HA 0.143 4.779 4.640 -0.007 0.000 0.256 146 D C -0.111 176.185 176.300 -0.008 0.000 1.239 146 D CA 0.220 54.214 54.000 -0.010 0.000 0.925 146 D CB 0.001 40.796 40.800 -0.008 0.000 1.145 146 D HN 0.397 8.754 8.370 -0.021 0.000 0.542 147 A N 0.000 122.817 122.820 -0.005 0.000 2.254 147 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 147 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 147 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 147 A HN 0.000 8.148 8.150 -0.004 0.000 0.486