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 1y1l_1_D DATA FIRST_RESID 1 DATA SEQUENCE KVLFVCIHNT ARSVMAEALF NAMAKSWKAE SAGVEKAERV DETVKRLLAE DATA SEQUENCE RGLKAKEKPR TVDEVNLDDF DLIVTVcEES ScVVLPTDKP VTRWHIENPA DATA SEQUENCE GKDEGTYRRV LAEIEERVKK LVGE 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 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1 K C 0.000 176.815 176.600 0.359 0.000 0.988 1 K CA 0.000 56.367 56.287 0.134 0.000 0.838 1 K CB 0.000 32.549 32.500 0.081 0.000 1.064 2 V N 2.318 122.397 119.914 0.274 0.000 2.769 2 V HA 0.654 4.773 4.120 -0.001 0.000 0.312 2 V C -1.270 174.679 176.094 -0.242 0.000 1.058 2 V CA -1.046 61.222 62.300 -0.053 0.000 0.952 2 V CB 1.670 33.160 31.823 -0.556 0.000 1.019 2 V HN 0.725 8.915 8.190 0.000 0.000 0.445 3 L N 5.233 126.138 121.223 -0.530 0.000 2.349 3 L HA 0.588 4.927 4.340 -0.001 0.000 0.278 3 L C -1.552 174.900 176.870 -0.696 0.000 0.996 3 L CA -0.521 53.900 54.840 -0.699 0.000 0.825 3 L CB 1.448 42.791 42.059 -1.193 0.000 1.243 3 L HN 0.686 8.916 8.230 0.000 0.000 0.412 4 F N 5.235 124.973 119.950 -0.353 0.000 2.350 4 F HA 0.377 4.903 4.527 -0.002 0.000 0.365 4 F C 0.195 175.843 175.800 -0.253 0.000 1.122 4 F CA -0.497 57.315 58.000 -0.315 0.000 1.139 4 F CB 1.561 40.418 39.000 -0.238 0.000 1.220 4 F HN 0.143 8.443 8.300 0.000 0.000 0.499 5 V N 5.118 124.952 119.914 -0.134 0.000 2.495 5 V HA 0.794 4.913 4.120 -0.001 0.000 0.298 5 V C -0.514 175.540 176.094 -0.066 0.000 1.031 5 V CA -0.588 61.649 62.300 -0.106 0.000 0.871 5 V CB 1.123 32.853 31.823 -0.156 0.000 0.988 5 V HN 1.002 9.192 8.190 0.000 0.000 0.432 6 C N 5.558 124.846 119.300 -0.020 0.000 3.256 6 C HA 0.643 5.102 4.460 -0.001 0.000 0.361 6 C C 1.283 176.293 174.990 0.034 0.000 1.665 6 C CA -0.588 58.438 59.018 0.014 0.000 1.445 6 C CB 0.883 28.655 27.740 0.054 0.000 2.144 6 C HN 0.911 9.141 8.230 0.000 0.000 0.448 7 I N 1.296 121.905 120.570 0.066 0.000 2.138 7 I HA -0.112 4.058 4.170 -0.001 0.000 0.225 7 I C 2.637 178.837 176.117 0.139 0.000 1.057 7 I CA 2.229 63.571 61.300 0.069 0.000 1.343 7 I CB -0.823 37.193 38.000 0.025 0.000 1.118 7 I HN 0.965 9.175 8.210 0.000 0.000 0.395 8 H N 1.168 120.237 119.070 -0.001 0.000 2.546 8 H HA -0.001 4.556 4.556 0.002 0.000 0.277 8 H C 0.634 175.965 175.328 0.005 0.000 1.004 8 H CA 0.565 56.615 56.048 0.003 0.000 1.231 8 H CB -0.500 29.267 29.762 0.009 0.000 1.382 8 H HN 0.490 8.770 8.280 0.000 0.000 0.580 9 N N 0.361 119.064 118.700 0.006 0.000 2.642 9 N HA -0.195 4.545 4.740 -0.001 0.000 0.269 9 N C -0.584 174.824 175.510 -0.169 0.000 1.073 9 N CA 0.502 53.510 53.050 -0.069 0.000 0.748 9 N CB -0.365 38.103 38.487 -0.031 0.000 0.894 9 N HN 0.615 8.995 8.380 0.000 0.000 0.548 10 T N -1.107 113.289 114.554 -0.262 0.000 3.098 10 T HA 0.370 4.719 4.350 -0.001 0.000 0.256 10 T C 1.043 175.687 174.700 -0.094 0.000 0.921 10 T CA 0.647 62.609 62.100 -0.229 0.000 0.916 10 T CB 0.396 69.011 68.868 -0.423 0.000 1.246 10 T HN 0.562 8.802 8.240 0.000 0.000 0.511 11 A N 1.606 124.392 122.820 -0.057 0.000 1.962 11 A HA 0.411 4.731 4.320 -0.001 0.000 0.202 11 A C 1.806 179.398 177.584 0.013 0.000 2.303 11 A CA -0.028 52.027 52.037 0.030 0.000 1.341 11 A CB -0.203 18.850 19.000 0.088 0.000 1.044 11 A HN 0.126 8.276 8.150 0.000 0.000 0.583 12 R N 0.937 121.444 120.500 0.012 0.000 2.113 12 R HA -0.156 4.183 4.340 -0.001 0.000 0.244 12 R C 2.380 178.676 176.300 -0.007 0.000 1.142 12 R CA 2.000 58.108 56.100 0.013 0.000 0.953 12 R CB -0.764 29.559 30.300 0.040 0.000 0.860 12 R HN 0.550 8.820 8.270 0.000 0.000 0.438 13 S N 0.841 116.542 115.700 0.002 0.000 2.365 13 S HA -0.133 4.337 4.470 -0.001 0.000 0.225 13 S C 2.260 176.823 174.600 -0.063 0.000 1.039 13 S CA 1.715 59.912 58.200 -0.006 0.000 1.033 13 S CB -0.481 62.722 63.200 0.005 0.000 0.887 13 S HN 0.108 8.418 8.310 0.000 0.000 0.447 14 V N 2.107 121.994 119.914 -0.046 0.000 2.427 14 V HA -0.183 3.937 4.120 -0.001 0.000 0.248 14 V C 2.295 178.345 176.094 -0.073 0.000 1.051 14 V CA 1.719 63.991 62.300 -0.048 0.000 1.048 14 V CB -0.822 30.988 31.823 -0.022 0.000 0.666 14 V HN 0.431 8.621 8.190 0.000 0.000 0.456 15 M N 0.215 119.778 119.600 -0.062 0.000 2.059 15 M HA -0.154 4.326 4.480 -0.001 0.000 0.259 15 M C 2.496 178.710 176.300 -0.143 0.000 1.072 15 M CA 2.305 57.569 55.300 -0.059 0.000 1.117 15 M CB -0.692 31.898 32.600 -0.016 0.000 1.320 15 M HN 0.371 8.661 8.290 0.000 0.000 0.408 16 A N 0.098 122.761 122.820 -0.261 0.000 1.917 16 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 16 A C 1.973 179.080 177.584 -0.796 0.000 1.182 16 A CA 2.260 53.961 52.037 -0.561 0.000 0.633 16 A CB -0.988 17.480 19.000 -0.887 0.000 0.819 16 A HN 0.636 8.786 8.150 0.000 0.000 0.448 17 E N -0.158 119.640 120.200 -0.670 0.000 2.012 17 E HA -0.154 4.195 4.350 -0.001 0.000 0.197 17 E C 2.201 178.781 176.600 -0.033 0.000 1.007 17 E CA 1.314 57.544 56.400 -0.284 0.000 0.816 17 E CB -0.368 29.284 29.700 -0.080 0.000 0.762 17 E HN 0.498 8.858 8.360 0.000 0.000 0.451 18 A N 0.987 123.787 122.820 -0.034 0.000 1.917 18 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 18 A C 2.285 179.895 177.584 0.042 0.000 1.182 18 A CA 1.644 53.694 52.037 0.021 0.000 0.633 18 A CB -0.789 18.214 19.000 0.005 0.000 0.819 18 A HN 0.365 8.515 8.150 0.000 0.000 0.448 19 L N -2.494 118.738 121.223 0.015 0.000 2.056 19 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 19 L C 2.429 179.341 176.870 0.070 0.000 1.078 19 L CA 1.382 56.238 54.840 0.027 0.000 0.749 19 L CB -0.506 41.557 42.059 0.007 0.000 0.901 19 L HN 0.503 8.733 8.230 0.000 0.000 0.433 20 F N 1.327 121.263 119.950 -0.023 0.000 2.046 20 F HA -0.295 4.232 4.527 0.000 0.000 0.297 20 F C 2.234 178.092 175.800 0.097 0.000 1.123 20 F CA 2.209 60.256 58.000 0.079 0.000 1.199 20 F CB -0.362 38.748 39.000 0.184 0.000 0.972 20 F HN 0.101 8.401 8.300 0.000 0.000 0.474 21 N N -0.068 118.868 118.700 0.393 0.000 2.205 21 N HA -0.198 4.542 4.740 -0.001 0.000 0.186 21 N C 1.706 177.283 175.510 0.111 0.000 1.015 21 N CA 0.887 54.102 53.050 0.274 0.000 0.862 21 N CB -0.347 38.279 38.487 0.231 0.000 0.986 21 N HN 0.391 8.771 8.380 0.000 0.000 0.429 22 A N 0.036 122.895 122.820 0.064 0.000 2.167 22 A HA 0.052 4.371 4.320 -0.001 0.000 0.214 22 A C 1.857 179.431 177.584 -0.016 0.000 1.151 22 A CA 0.811 52.863 52.037 0.024 0.000 0.735 22 A CB -0.071 18.941 19.000 0.019 0.000 0.802 22 A HN 0.225 8.375 8.150 0.000 0.000 0.467 23 M N -1.370 118.189 119.600 -0.069 0.000 2.638 23 M HA 0.261 4.741 4.480 -0.001 0.000 0.256 23 M C 0.955 177.154 176.300 -0.169 0.000 1.282 23 M CA 0.282 55.507 55.300 -0.125 0.000 1.155 23 M CB 0.271 32.771 32.600 -0.167 0.000 1.345 23 M HN 0.271 8.561 8.290 0.000 0.000 0.523 24 A N 1.381 124.058 122.820 -0.237 0.000 2.363 24 A HA 0.225 4.545 4.320 -0.001 0.000 0.270 24 A C 1.029 178.629 177.584 0.026 0.000 1.121 24 A CA -0.172 51.765 52.037 -0.167 0.000 0.800 24 A CB 0.651 19.526 19.000 -0.208 0.000 1.052 24 A HN 0.146 8.296 8.150 0.000 0.000 0.493 25 K N 1.173 121.612 120.400 0.065 0.000 2.108 25 K HA -0.052 4.268 4.320 -0.001 0.000 0.204 25 K C 1.885 178.564 176.600 0.133 0.000 1.036 25 K CA 1.914 58.252 56.287 0.084 0.000 0.965 25 K CB -0.251 32.286 32.500 0.063 0.000 0.804 25 K HN 0.779 9.029 8.250 0.000 0.000 0.454 26 S N -0.858 114.957 115.700 0.191 0.000 2.427 26 S HA 0.042 4.511 4.470 -0.001 0.000 0.224 26 S C 0.768 175.512 174.600 0.240 0.000 1.047 26 S CA -0.443 57.865 58.200 0.180 0.000 0.953 26 S CB -0.475 62.813 63.200 0.148 0.000 0.824 26 S HN 0.215 8.525 8.310 0.000 0.000 0.502 27 W N 2.805 124.199 121.300 0.156 0.000 2.150 27 W HA 0.559 5.218 4.660 -0.001 0.000 0.341 27 W C 0.763 177.484 176.519 0.338 0.000 1.276 27 W CA -0.496 57.002 57.345 0.256 0.000 1.238 27 W CB 0.503 30.215 29.460 0.420 0.000 1.128 27 W HN 0.095 8.275 8.180 0.000 0.000 0.581 28 K N 1.215 121.926 120.400 0.518 0.000 2.331 28 K HA 0.916 5.236 4.320 -0.001 0.000 0.238 28 K C -0.924 175.870 176.600 0.324 0.000 1.058 28 K CA -1.165 55.360 56.287 0.397 0.000 0.871 28 K CB 1.957 34.582 32.500 0.208 0.000 1.292 28 K HN 0.422 8.672 8.250 0.000 0.000 0.470 29 A N 0.781 123.750 122.820 0.247 0.000 2.572 29 A HA 0.606 4.926 4.320 -0.001 0.000 0.295 29 A C -1.485 176.219 177.584 0.200 0.000 1.072 29 A CA -0.628 51.499 52.037 0.150 0.000 0.691 29 A CB 1.542 20.620 19.000 0.130 0.000 1.291 29 A HN 0.670 8.820 8.150 0.000 0.000 0.404 30 E N -0.369 119.954 120.200 0.205 0.000 2.456 30 E HA 0.718 5.067 4.350 -0.001 0.000 0.276 30 E C -1.057 175.603 176.600 0.100 0.000 0.981 30 E CA -0.743 55.760 56.400 0.171 0.000 0.814 30 E CB 2.385 32.252 29.700 0.278 0.000 1.382 30 E HN 0.839 9.199 8.360 0.000 0.000 0.459 31 S N -0.544 115.182 115.700 0.043 0.000 2.618 31 S HA 0.946 5.415 4.470 -0.001 0.000 0.277 31 S C -1.044 173.529 174.600 -0.046 0.000 1.138 31 S CA -0.712 57.491 58.200 0.004 0.000 0.844 31 S CB 2.137 65.359 63.200 0.036 0.000 1.127 31 S HN 0.718 9.028 8.310 0.000 0.000 0.474 32 A N 0.043 122.821 122.820 -0.069 0.000 2.610 32 A HA 0.962 5.282 4.320 -0.001 0.000 0.291 32 A C -0.298 177.257 177.584 -0.048 0.000 1.086 32 A CA -0.422 51.577 52.037 -0.064 0.000 0.677 32 A CB 1.018 19.956 19.000 -0.103 0.000 1.278 32 A HN 1.785 9.935 8.150 0.000 0.000 0.414 33 G N -1.126 107.657 108.800 -0.028 0.000 2.605 33 G HA2 0.536 4.495 3.960 -0.001 0.000 0.296 33 G HA3 0.536 4.495 3.960 -0.001 0.000 0.296 33 G C 0.236 175.133 174.900 -0.005 0.000 1.304 33 G CA 0.065 45.160 45.100 -0.008 0.000 0.941 33 G HN 0.989 9.279 8.290 0.000 0.000 0.475 34 V N -0.404 119.514 119.914 0.006 0.000 2.591 34 V HA 0.096 4.216 4.120 -0.001 0.000 0.249 34 V C 1.068 177.170 176.094 0.014 0.000 1.053 34 V CA 1.565 63.867 62.300 0.003 0.000 1.068 34 V CB -0.135 31.688 31.823 0.001 0.000 0.689 34 V HN 0.675 8.865 8.190 0.000 0.000 0.462 35 E N 0.578 120.798 120.200 0.032 0.000 2.343 35 E HA 0.372 4.721 4.350 -0.001 0.000 0.270 35 E C -0.737 175.890 176.600 0.045 0.000 0.895 35 E CA -0.887 55.535 56.400 0.037 0.000 0.767 35 E CB 2.144 31.870 29.700 0.043 0.000 1.248 35 E HN 0.400 8.760 8.360 0.000 0.000 0.440 36 K N 0.883 121.302 120.400 0.033 0.000 2.469 36 K HA 0.422 4.742 4.320 -0.001 0.000 0.274 36 K C -1.007 175.615 176.600 0.036 0.000 0.983 36 K CA -0.034 56.269 56.287 0.027 0.000 0.974 36 K CB 0.954 33.466 32.500 0.020 0.000 0.913 36 K HN 0.387 8.637 8.250 0.000 0.000 0.493 37 A N 2.462 125.293 122.820 0.017 0.000 2.517 37 A HA 0.266 4.586 4.320 -0.001 0.000 0.297 37 A C 0.059 177.641 177.584 -0.004 0.000 1.050 37 A CA -0.906 51.135 52.037 0.006 0.000 0.694 37 A CB 1.214 20.194 19.000 -0.034 0.000 1.277 37 A HN 0.795 8.945 8.150 0.000 0.000 0.400 38 E N 0.935 121.135 120.200 0.000 0.000 2.051 38 E HA -0.058 4.292 4.350 -0.001 0.000 0.189 38 E C 0.319 176.914 176.600 -0.009 0.000 0.979 38 E CA 1.074 57.473 56.400 -0.001 0.000 0.803 38 E CB -0.143 29.559 29.700 0.005 0.000 0.761 38 E HN 0.706 9.066 8.360 0.000 0.000 0.451 39 R N 0.108 120.599 120.500 -0.015 0.000 2.740 39 R HA 0.548 4.888 4.340 -0.001 0.000 0.282 39 R C -0.570 175.709 176.300 -0.034 0.000 0.969 39 R CA -0.924 55.165 56.100 -0.019 0.000 0.918 39 R CB 0.817 31.110 30.300 -0.011 0.000 1.175 39 R HN -0.235 8.035 8.270 0.000 0.000 0.464 40 V N 2.313 122.209 119.914 -0.029 0.000 2.649 40 V HA 0.080 4.199 4.120 -0.001 0.000 0.292 40 V C 0.371 176.453 176.094 -0.021 0.000 1.055 40 V CA -0.331 61.949 62.300 -0.033 0.000 1.023 40 V CB 1.208 33.019 31.823 -0.021 0.000 0.992 40 V HN 0.798 8.988 8.190 0.000 0.000 0.480 41 D N 3.403 123.797 120.400 -0.011 0.000 2.571 41 D HA -0.057 4.582 4.640 -0.001 0.000 0.231 41 D C 0.962 177.253 176.300 -0.015 0.000 1.133 41 D CA 0.086 54.094 54.000 0.013 0.000 0.862 41 D CB 1.022 41.885 40.800 0.104 0.000 1.179 41 D HN 0.551 8.921 8.370 0.000 0.000 0.474 42 E N 2.045 122.218 120.200 -0.045 0.000 2.152 42 E HA -0.085 4.265 4.350 -0.001 0.000 0.192 42 E C 1.874 178.413 176.600 -0.102 0.000 0.983 42 E CA 0.798 57.161 56.400 -0.062 0.000 0.818 42 E CB -0.210 29.454 29.700 -0.060 0.000 0.758 42 E HN 0.530 8.890 8.360 0.000 0.000 0.467 43 T N 1.265 115.700 114.554 -0.199 0.000 2.821 43 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 43 T C 2.196 176.809 174.700 -0.145 0.000 1.046 43 T CA 1.086 62.995 62.100 -0.317 0.000 1.139 43 T CB -0.181 68.147 68.868 -0.901 0.000 0.871 43 T HN -0.035 8.205 8.240 0.000 0.000 0.454 44 V N 2.839 122.736 119.914 -0.029 0.000 2.244 44 V HA -0.209 3.911 4.120 -0.001 0.000 0.244 44 V C 2.552 178.659 176.094 0.022 0.000 1.042 44 V CA 1.965 64.306 62.300 0.069 0.000 1.006 44 V CB -0.677 31.211 31.823 0.109 0.000 0.641 44 V HN 0.629 8.819 8.190 0.000 0.000 0.446 45 K N 1.025 121.426 120.400 0.002 0.000 2.211 45 K HA -0.234 4.086 4.320 -0.001 0.000 0.204 45 K C 2.237 178.832 176.600 -0.009 0.000 1.047 45 K CA 1.804 58.089 56.287 -0.003 0.000 0.935 45 K CB -0.341 32.155 32.500 -0.008 0.000 0.728 45 K HN 0.386 8.636 8.250 0.000 0.000 0.452 46 R N 0.840 121.326 120.500 -0.023 0.000 2.057 46 R HA -0.072 4.268 4.340 -0.001 0.000 0.229 46 R C 2.062 178.354 176.300 -0.013 0.000 1.136 46 R CA 0.919 57.004 56.100 -0.026 0.000 0.952 46 R CB -0.221 30.051 30.300 -0.048 0.000 0.848 46 R HN 0.153 8.423 8.270 0.000 0.000 0.430 47 L N 1.256 122.475 121.223 -0.008 0.000 2.079 47 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 47 L C 2.297 179.176 176.870 0.015 0.000 1.081 47 L CA 1.486 56.333 54.840 0.011 0.000 0.752 47 L CB -0.559 41.524 42.059 0.040 0.000 0.896 47 L HN 0.262 8.492 8.230 0.000 0.000 0.433 48 L N -1.665 119.567 121.223 0.015 0.000 2.095 48 L HA -0.076 4.264 4.340 -0.001 0.000 0.204 48 L C 2.538 179.413 176.870 0.008 0.000 1.080 48 L CA 0.918 55.765 54.840 0.013 0.000 0.759 48 L CB -0.682 41.385 42.059 0.013 0.000 0.914 48 L HN 0.218 8.448 8.230 0.000 0.000 0.439 49 A N -0.313 122.509 122.820 0.004 0.000 2.019 49 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 49 A C 2.194 179.779 177.584 0.002 0.000 1.164 49 A CA 1.538 53.576 52.037 0.002 0.000 0.644 49 A CB -0.419 18.581 19.000 -0.001 0.000 0.805 49 A HN 0.464 8.614 8.150 0.000 0.000 0.449 50 E N -0.666 119.534 120.200 0.001 0.000 2.347 50 E HA -0.073 4.276 4.350 -0.001 0.000 0.196 50 E C 1.833 178.435 176.600 0.003 0.000 1.008 50 E CA 0.477 56.878 56.400 0.001 0.000 0.852 50 E CB -0.011 29.690 29.700 0.001 0.000 0.783 50 E HN 0.556 8.916 8.360 0.000 0.000 0.505 51 R N -0.938 119.565 120.500 0.005 0.000 2.509 51 R HA 0.115 4.455 4.340 -0.001 0.000 0.300 51 R C 0.353 176.656 176.300 0.006 0.000 0.985 51 R CA 0.651 56.754 56.100 0.006 0.000 1.092 51 R CB 0.496 30.801 30.300 0.007 0.000 1.237 51 R HN 0.211 8.481 8.270 0.000 0.000 0.546 52 G N 1.613 110.417 108.800 0.006 0.000 2.225 52 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.264 52 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.264 52 G C -0.405 174.501 174.900 0.010 0.000 1.060 52 G CA 0.229 45.334 45.100 0.007 0.000 0.833 52 G HN 0.231 8.521 8.290 0.000 0.000 0.498 53 L N -0.883 120.346 121.223 0.010 0.000 2.386 53 L HA 0.622 4.961 4.340 -0.001 0.000 0.271 53 L C -0.229 176.648 176.870 0.012 0.000 0.993 53 L CA -1.270 53.579 54.840 0.014 0.000 0.819 53 L CB 2.110 44.178 42.059 0.014 0.000 1.294 53 L HN 0.017 8.247 8.230 0.000 0.000 0.414 54 K N 2.184 122.593 120.400 0.015 0.000 2.234 54 K HA 0.660 4.979 4.320 -0.001 0.000 0.277 54 K C -0.047 176.561 176.600 0.014 0.000 1.038 54 K CA -0.233 56.061 56.287 0.013 0.000 0.888 54 K CB 1.756 34.265 32.500 0.014 0.000 1.091 54 K HN 0.599 8.849 8.250 0.000 0.000 0.467 55 A N 2.633 125.458 122.820 0.009 0.000 2.292 55 A HA 0.179 4.498 4.320 -0.001 0.000 0.265 55 A C -0.047 177.542 177.584 0.009 0.000 1.133 55 A CA -0.334 51.707 52.037 0.007 0.000 0.807 55 A CB 0.143 19.145 19.000 0.004 0.000 1.102 55 A HN 0.761 8.911 8.150 0.000 0.000 0.502 56 K N -0.555 119.849 120.400 0.007 0.000 2.414 56 K HA 0.063 4.383 4.320 -0.001 0.000 0.272 56 K C 0.541 177.144 176.600 0.006 0.000 0.993 56 K CA 0.355 56.648 56.287 0.010 0.000 0.964 56 K CB 0.384 32.889 32.500 0.009 0.000 0.925 56 K HN 0.643 8.893 8.250 0.000 0.000 0.487 57 E N 2.493 122.698 120.200 0.009 0.000 2.058 57 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 57 E C -0.368 176.232 176.600 0.001 0.000 0.997 57 E CA 1.598 58.001 56.400 0.006 0.000 0.801 57 E CB -0.107 29.598 29.700 0.008 0.000 0.746 57 E HN 0.593 8.953 8.360 0.000 0.000 0.450 58 K N -0.905 119.496 120.400 0.001 0.000 2.543 58 K HA 0.452 4.772 4.320 -0.001 0.000 0.255 58 K C -3.155 173.442 176.600 -0.005 0.000 0.934 58 K CA -2.276 54.009 56.287 -0.003 0.000 0.810 58 K CB 1.984 34.484 32.500 -0.000 0.000 1.315 58 K HN -0.301 7.949 8.250 0.000 0.000 0.433 59 P HA -0.047 4.373 4.420 0.000 0.000 0.264 59 P C -1.149 176.146 177.300 -0.008 0.000 1.193 59 P CA 0.020 63.108 63.100 -0.020 0.000 0.763 59 P CB 0.351 32.029 31.700 -0.038 0.000 0.810 60 R N 1.329 121.826 120.500 -0.004 0.000 2.360 60 R HA 0.521 4.860 4.340 -0.001 0.000 0.318 60 R C -0.718 175.580 176.300 -0.002 0.000 0.950 60 R CA -0.620 55.481 56.100 0.003 0.000 0.837 60 R CB 0.262 30.570 30.300 0.014 0.000 1.165 60 R HN 0.199 8.469 8.270 0.000 0.000 0.458 61 T N 2.240 116.795 114.554 0.001 0.000 2.932 61 T HA -0.066 4.283 4.350 -0.001 0.000 0.312 61 T C 1.317 176.013 174.700 -0.007 0.000 1.071 61 T CA -0.381 61.718 62.100 -0.002 0.000 1.128 61 T CB 1.530 70.401 68.868 0.004 0.000 0.984 61 T HN 0.550 8.790 8.240 0.000 0.000 0.549 62 V N 1.347 121.250 119.914 -0.019 0.000 3.241 62 V HA -0.098 4.022 4.120 -0.001 0.000 0.269 62 V C 1.845 177.932 176.094 -0.011 0.000 1.151 62 V CA 1.806 64.087 62.300 -0.032 0.000 1.158 62 V CB -0.474 31.317 31.823 -0.054 0.000 0.764 62 V HN 0.878 9.068 8.190 0.000 0.000 0.508 63 D N 0.299 120.698 120.400 -0.002 0.000 2.162 63 D HA -0.116 4.523 4.640 -0.001 0.000 0.203 63 D C 1.881 178.189 176.300 0.013 0.000 0.967 63 D CA 1.037 55.040 54.000 0.005 0.000 0.840 63 D CB -0.054 40.748 40.800 0.004 0.000 0.972 63 D HN 0.626 8.996 8.370 0.000 0.000 0.482 64 E N -0.548 119.661 120.200 0.015 0.000 2.463 64 E HA 0.096 4.446 4.350 -0.001 0.000 0.191 64 E C -0.535 176.087 176.600 0.037 0.000 1.083 64 E CA -0.030 56.383 56.400 0.022 0.000 0.872 64 E CB 0.886 30.597 29.700 0.019 0.000 0.966 64 E HN 0.065 8.425 8.360 0.000 0.000 0.491 65 V N 1.305 121.246 119.914 0.045 0.000 2.623 65 V HA 0.144 4.264 4.120 -0.001 0.000 0.304 65 V C -0.691 175.464 176.094 0.102 0.000 1.054 65 V CA -1.103 61.251 62.300 0.089 0.000 0.882 65 V CB 1.855 33.740 31.823 0.103 0.000 1.002 65 V HN 0.089 8.279 8.190 0.000 0.000 0.424 66 N N 4.005 122.776 118.700 0.117 0.000 2.482 66 N HA 0.351 5.091 4.740 -0.001 0.000 0.242 66 N C 1.223 176.843 175.510 0.183 0.000 1.100 66 N CA -0.341 52.767 53.050 0.097 0.000 0.946 66 N CB 0.901 39.414 38.487 0.042 0.000 1.227 66 N HN 0.644 9.024 8.380 0.000 0.000 0.508 67 L N 1.061 122.390 121.223 0.177 0.000 2.064 67 L HA -0.289 4.050 4.340 -0.001 0.000 0.216 67 L C 1.280 178.313 176.870 0.271 0.000 1.077 67 L CA 1.250 56.237 54.840 0.246 0.000 0.766 67 L CB -0.217 41.891 42.059 0.082 0.000 0.890 67 L HN 0.566 8.796 8.230 0.000 0.000 0.435 68 D N -0.071 120.396 120.400 0.112 0.000 2.315 68 D HA -0.189 4.451 4.640 -0.001 0.000 0.211 68 D C 1.613 177.904 176.300 -0.015 0.000 0.977 68 D CA 1.106 55.135 54.000 0.048 0.000 0.894 68 D CB -0.291 40.515 40.800 0.010 0.000 0.910 68 D HN 0.414 8.784 8.370 0.000 0.000 0.490 69 D N -0.202 120.141 120.400 -0.095 0.000 2.178 69 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 69 D C 0.716 176.711 176.300 -0.508 0.000 0.980 69 D CA 0.532 54.311 54.000 -0.368 0.000 0.842 69 D CB -0.102 40.330 40.800 -0.615 0.000 0.948 69 D HN 0.220 8.590 8.370 0.000 0.000 0.472 70 F N 0.661 120.576 119.950 -0.058 0.000 2.375 70 F HA 0.215 4.743 4.527 0.001 0.000 0.313 70 F C 1.670 177.440 175.800 -0.050 0.000 1.176 70 F CA -0.375 57.588 58.000 -0.061 0.000 1.142 70 F CB 0.681 39.640 39.000 -0.069 0.000 1.275 70 F HN -0.246 8.054 8.300 0.000 0.000 0.544 71 D N 0.576 121.070 120.400 0.158 0.000 2.469 71 D HA 0.139 4.779 4.640 -0.001 0.000 0.213 71 D C -0.580 175.847 176.300 0.212 0.000 1.135 71 D CA 0.566 54.639 54.000 0.122 0.000 0.834 71 D CB 1.546 42.345 40.800 -0.002 0.000 1.009 71 D HN 0.134 8.504 8.370 0.000 0.000 0.507 72 L N 2.123 123.460 121.223 0.190 0.000 2.845 72 L HA 0.242 4.582 4.340 -0.001 0.000 0.253 72 L C -2.048 174.749 176.870 -0.121 0.000 0.959 72 L CA -0.292 54.581 54.840 0.055 0.000 1.001 72 L CB 1.837 43.943 42.059 0.077 0.000 1.374 72 L HN -0.162 8.068 8.230 0.000 0.000 0.469 73 I N 6.274 126.739 120.570 -0.175 0.000 2.306 73 I HA 0.234 4.404 4.170 -0.001 0.000 0.288 73 I C -0.834 175.047 176.117 -0.394 0.000 1.036 73 I CA -0.178 60.928 61.300 -0.324 0.000 1.221 73 I CB 1.743 39.581 38.000 -0.270 0.000 1.385 73 I HN 0.457 8.667 8.210 0.000 0.000 0.472 74 V N 8.203 127.750 119.914 -0.610 0.000 2.461 74 V HA 0.409 4.529 4.120 -0.001 0.000 0.275 74 V C 0.021 175.760 176.094 -0.590 0.000 1.047 74 V CA 0.192 62.062 62.300 -0.717 0.000 0.955 74 V CB 1.352 32.485 31.823 -1.149 0.000 0.988 74 V HN 0.856 9.046 8.190 0.000 0.000 0.471 75 T N 6.628 120.907 114.554 -0.459 0.000 2.756 75 T HA 0.368 4.718 4.350 -0.001 0.000 0.290 75 T C -0.211 174.336 174.700 -0.255 0.000 0.985 75 T CA -0.200 61.722 62.100 -0.296 0.000 0.955 75 T CB 1.130 69.877 68.868 -0.202 0.000 0.930 75 T HN 0.597 8.837 8.240 0.000 0.000 0.451 76 V N 4.957 124.779 119.914 -0.153 0.000 2.352 76 V HA 0.123 4.243 4.120 -0.001 0.000 0.253 76 V C 0.716 176.799 176.094 -0.020 0.000 1.083 76 V CA -0.677 61.607 62.300 -0.027 0.000 0.993 76 V CB -1.011 30.846 31.823 0.057 0.000 1.111 76 V HN 1.038 9.228 8.190 0.000 0.000 0.490 77 c N 4.200 122.763 118.600 -0.061 0.000 2.422 77 c HA 0.475 5.045 4.570 -0.001 0.000 0.364 77 c C 0.958 175.102 174.090 0.090 0.000 1.251 77 c CA -1.029 55.282 56.329 -0.029 0.000 2.441 77 c CB 0.329 42.760 42.510 -0.131 0.000 2.393 77 c HN 0.729 8.959 8.230 0.000 0.000 0.606 78 E N 0.512 120.788 120.200 0.126 0.000 3.218 78 E HA 0.057 4.406 4.350 -0.001 0.000 0.265 78 E C 1.073 177.793 176.600 0.200 0.000 1.393 78 E CA -0.366 56.108 56.400 0.124 0.000 1.160 78 E CB 0.109 29.845 29.700 0.059 0.000 1.272 78 E HN 0.787 9.147 8.360 0.000 0.000 0.720 79 E N 0.186 120.438 120.200 0.088 0.000 2.153 79 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 79 E C 0.080 176.658 176.600 -0.037 0.000 0.988 79 E CA 1.179 57.590 56.400 0.018 0.000 0.811 79 E CB 0.217 29.913 29.700 -0.007 0.000 0.746 79 E HN 0.357 8.717 8.360 0.000 0.000 0.466 80 S N -0.678 115.033 115.700 0.019 0.000 2.589 80 S HA 0.166 4.636 4.470 -0.001 0.000 0.210 80 S C -0.638 173.989 174.600 0.045 0.000 0.803 80 S CA -0.296 57.908 58.200 0.008 0.000 1.061 80 S CB 0.253 63.440 63.200 -0.022 0.000 1.637 80 S HN 0.115 8.425 8.310 0.000 0.000 0.462 81 S N -0.479 115.274 115.700 0.087 0.000 2.787 81 S HA 0.254 4.724 4.470 -0.001 0.000 0.140 81 S C -0.392 174.246 174.600 0.063 0.000 1.240 81 S CA -0.561 57.675 58.200 0.060 0.000 1.163 81 S CB -0.494 62.724 63.200 0.030 0.000 1.652 81 S HN 0.602 8.912 8.310 0.000 0.000 0.443 82 c N 2.770 121.419 118.600 0.081 0.000 2.555 82 c HA 0.569 5.139 4.570 -0.001 0.000 0.385 82 c C 1.092 175.186 174.090 0.006 0.000 1.296 82 c CA 0.054 56.403 56.329 0.034 0.000 1.757 82 c CB -0.644 41.888 42.510 0.036 0.000 2.445 82 c HN 0.795 9.025 8.230 0.000 0.000 0.571 83 V N 7.939 127.845 119.914 -0.013 0.000 2.614 83 V HA 0.391 4.511 4.120 -0.001 0.000 0.291 83 V C 0.160 176.235 176.094 -0.033 0.000 1.049 83 V CA 0.249 62.537 62.300 -0.019 0.000 1.038 83 V CB 1.511 33.320 31.823 -0.023 0.000 0.980 83 V HN 0.754 8.944 8.190 0.000 0.000 0.481 84 V N 7.652 127.550 119.914 -0.026 0.000 2.532 84 V HA 0.564 4.684 4.120 -0.001 0.000 0.295 84 V C -0.275 175.798 176.094 -0.035 0.000 1.041 84 V CA -0.511 61.771 62.300 -0.031 0.000 0.926 84 V CB 1.703 33.515 31.823 -0.019 0.000 0.992 84 V HN 0.853 9.043 8.190 0.000 0.000 0.457 85 L N 7.177 128.373 121.223 -0.043 0.000 2.334 85 L HA 0.590 4.929 4.340 -0.001 0.000 0.270 85 L C -1.941 174.912 176.870 -0.029 0.000 1.018 85 L CA -1.537 53.278 54.840 -0.042 0.000 0.811 85 L CB 1.481 43.502 42.059 -0.063 0.000 1.271 85 L HN 0.514 8.744 8.230 0.000 0.000 0.443 86 P HA 0.070 4.490 4.420 0.000 0.000 0.235 86 P C -0.587 176.708 177.300 -0.009 0.000 1.765 86 P CA 0.136 63.229 63.100 -0.012 0.000 1.034 86 P CB 0.004 31.700 31.700 -0.008 0.000 1.984 87 T N 0.352 114.900 114.554 -0.011 0.000 3.295 87 T HA 0.111 4.461 4.350 -0.001 0.000 0.331 87 T C 0.221 174.917 174.700 -0.006 0.000 1.142 87 T CA -0.478 61.618 62.100 -0.006 0.000 1.078 87 T CB 0.921 69.787 68.868 -0.004 0.000 1.150 87 T HN 0.004 8.244 8.240 0.000 0.000 0.465 88 D N 2.731 123.130 120.400 -0.002 0.000 2.352 88 D HA 0.045 4.685 4.640 -0.001 0.000 0.232 88 D C 0.856 177.157 176.300 0.002 0.000 1.055 88 D CA 0.363 54.363 54.000 -0.001 0.000 0.891 88 D CB 0.482 41.283 40.800 0.001 0.000 0.897 88 D HN 0.258 8.628 8.370 0.000 0.000 0.529 89 K N 1.422 121.823 120.400 0.002 0.000 2.118 89 K HA 0.216 4.535 4.320 -0.001 0.000 0.240 89 K C -2.152 174.448 176.600 0.000 0.000 1.035 89 K CA -1.275 55.017 56.287 0.008 0.000 0.899 89 K CB 0.044 32.554 32.500 0.016 0.000 1.085 89 K HN -0.007 8.243 8.250 0.000 0.000 0.498 90 P HA 0.132 4.552 4.420 0.000 0.000 0.282 90 P C -0.836 176.442 177.300 -0.036 0.000 1.262 90 P CA -0.313 62.786 63.100 -0.002 0.000 0.773 90 P CB 0.938 32.652 31.700 0.023 0.000 0.879 91 V N 2.386 122.267 119.914 -0.055 0.000 2.777 91 V HA 0.570 4.690 4.120 -0.001 0.000 0.306 91 V C -0.717 175.318 176.094 -0.099 0.000 1.112 91 V CA -0.221 62.016 62.300 -0.105 0.000 0.917 91 V CB 2.219 33.976 31.823 -0.111 0.000 1.018 91 V HN 0.581 8.771 8.190 0.000 0.000 0.426 92 T N 5.546 120.009 114.554 -0.152 0.000 2.922 92 T HA 0.727 5.076 4.350 -0.001 0.000 0.281 92 T C -0.569 174.029 174.700 -0.170 0.000 1.005 92 T CA -0.842 61.193 62.100 -0.108 0.000 0.982 92 T CB 1.269 70.105 68.868 -0.054 0.000 1.158 92 T HN 0.842 9.082 8.240 0.000 0.000 0.566 93 R N -0.172 120.285 120.500 -0.071 0.000 2.538 93 R HA 0.355 4.695 4.340 -0.001 0.000 0.292 93 R C -1.766 174.580 176.300 0.078 0.000 1.008 93 R CA -0.675 55.352 56.100 -0.121 0.000 0.896 93 R CB 1.576 31.785 30.300 -0.151 0.000 1.187 93 R HN 0.471 8.741 8.270 0.000 0.000 0.440 94 W N 3.263 124.424 121.300 -0.232 0.000 2.411 94 W HA 0.303 4.962 4.660 -0.001 0.000 0.317 94 W C -0.037 176.351 176.519 -0.219 0.000 1.030 94 W CA -0.825 56.423 57.345 -0.162 0.000 1.239 94 W CB 0.854 30.292 29.460 -0.037 0.000 1.304 94 W HN 0.404 8.584 8.180 0.000 0.000 0.437 95 H N 5.066 124.260 119.070 0.207 0.000 2.911 95 H HA 0.357 4.911 4.556 -0.002 0.000 0.273 95 H C -0.134 175.249 175.328 0.092 0.000 1.157 95 H CA 0.206 56.322 56.048 0.114 0.000 1.402 95 H CB 0.615 30.416 29.762 0.066 0.000 1.463 95 H HN 0.223 8.503 8.280 0.000 0.000 0.475 96 I N 2.227 122.901 120.570 0.174 0.000 2.465 96 I HA 0.081 4.250 4.170 -0.001 0.000 0.291 96 I C 0.670 176.829 176.117 0.070 0.000 1.014 96 I CA -0.809 60.559 61.300 0.113 0.000 1.093 96 I CB 2.469 40.546 38.000 0.129 0.000 1.267 96 I HN 0.455 8.665 8.210 0.000 0.000 0.431 97 E N 5.428 125.649 120.200 0.035 0.000 2.529 97 E HA -0.128 4.222 4.350 -0.001 0.000 0.259 97 E C -0.180 176.404 176.600 -0.026 0.000 0.966 97 E CA -0.092 56.310 56.400 0.003 0.000 0.937 97 E CB 0.537 30.229 29.700 -0.014 0.000 0.923 97 E HN 0.434 8.794 8.360 0.000 0.000 0.468 98 N N 6.348 125.031 118.700 -0.028 0.000 2.399 98 N HA 0.051 4.790 4.740 -0.001 0.000 0.259 98 N C -1.721 173.723 175.510 -0.110 0.000 1.160 98 N CA -1.948 51.073 53.050 -0.049 0.000 0.946 98 N CB 1.129 39.596 38.487 -0.034 0.000 1.156 98 N HN 0.407 8.787 8.380 0.000 0.000 0.489 99 P HA -0.031 4.389 4.420 0.000 0.000 0.225 99 P C -0.125 176.983 177.300 -0.319 0.000 1.156 99 P CA 0.208 63.017 63.100 -0.486 0.000 0.787 99 P CB 0.028 31.060 31.700 -1.114 0.000 0.802 100 A N 0.441 123.201 122.820 -0.100 0.000 2.583 100 A HA 0.289 4.608 4.320 -0.001 0.000 0.249 100 A C 1.656 179.323 177.584 0.139 0.000 1.035 100 A CA 1.005 53.119 52.037 0.130 0.000 0.777 100 A CB -1.372 17.721 19.000 0.156 0.000 0.942 100 A HN 0.450 8.600 8.150 0.000 0.000 0.516 101 G N 2.524 111.453 108.800 0.215 0.000 2.900 101 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.223 101 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.223 101 G C 1.307 176.298 174.900 0.151 0.000 1.293 101 G CA 0.638 45.825 45.100 0.144 0.000 0.792 101 G HN 0.748 9.038 8.290 0.000 0.000 0.527 102 K N 0.900 121.386 120.400 0.144 0.000 2.173 102 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 102 K C 1.427 178.139 176.600 0.187 0.000 1.046 102 K CA 1.473 57.834 56.287 0.124 0.000 0.929 102 K CB -0.467 32.076 32.500 0.072 0.000 0.720 102 K HN 0.655 8.905 8.250 0.000 0.000 0.453 103 D N 0.048 120.665 120.400 0.362 0.000 3.750 103 D HA -0.331 4.309 4.640 -0.001 0.000 0.149 103 D C 0.794 177.233 176.300 0.232 0.000 0.867 103 D CA 2.678 56.843 54.000 0.275 0.000 1.010 103 D CB -0.869 39.958 40.800 0.045 0.000 0.462 103 D HN 0.534 8.904 8.370 0.000 0.000 0.436 104 E N -1.858 118.392 120.200 0.084 0.000 3.556 104 E HA -0.306 4.043 4.350 -0.001 0.000 0.346 104 E C 1.346 177.999 176.600 0.089 0.000 1.552 104 E CA 1.882 58.321 56.400 0.065 0.000 1.969 104 E CB -1.609 28.128 29.700 0.063 0.000 1.833 104 E HN 0.639 8.999 8.360 0.000 0.000 0.447 105 G N -1.255 107.594 108.800 0.081 0.000 2.777 105 G HA2 0.011 3.970 3.960 -0.001 0.000 0.211 105 G HA3 0.011 3.970 3.960 -0.001 0.000 0.211 105 G C 1.330 176.291 174.900 0.103 0.000 1.149 105 G CA 0.902 46.049 45.100 0.079 0.000 0.785 105 G HN 0.464 8.754 8.290 0.000 0.000 0.536 106 T N 0.608 115.230 114.554 0.113 0.000 2.737 106 T HA -0.216 4.134 4.350 -0.001 0.000 0.269 106 T C 1.936 176.675 174.700 0.065 0.000 1.040 106 T CA 1.281 63.426 62.100 0.074 0.000 1.142 106 T CB -0.326 68.577 68.868 0.058 0.000 0.861 106 T HN 0.358 8.598 8.240 0.000 0.000 0.456 107 Y N 1.343 121.651 120.300 0.014 0.000 2.128 107 Y HA -0.119 4.431 4.550 -0.001 0.000 0.284 107 Y C 2.699 178.605 175.900 0.010 0.000 1.154 107 Y CA 1.288 59.397 58.100 0.015 0.000 1.149 107 Y CB -0.222 38.246 38.460 0.013 0.000 0.976 107 Y HN 0.071 8.351 8.280 0.000 0.000 0.505 108 R N -0.466 120.136 120.500 0.169 0.000 2.091 108 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 108 R C 2.457 178.785 176.300 0.047 0.000 1.136 108 R CA 1.301 57.455 56.100 0.090 0.000 0.959 108 R CB -0.304 30.036 30.300 0.066 0.000 0.856 108 R HN 0.229 8.499 8.270 0.000 0.000 0.437 109 R N 0.937 121.459 120.500 0.037 0.000 2.081 109 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 109 R C 2.009 178.307 176.300 -0.003 0.000 1.131 109 R CA 1.487 57.593 56.100 0.011 0.000 0.960 109 R CB -0.321 29.983 30.300 0.007 0.000 0.856 109 R HN 0.103 8.373 8.270 0.000 0.000 0.436 110 V N 1.744 121.649 119.914 -0.016 0.000 2.343 110 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 110 V C 2.452 178.540 176.094 -0.009 0.000 1.051 110 V CA 1.533 63.814 62.300 -0.033 0.000 1.036 110 V CB -0.563 31.202 31.823 -0.098 0.000 0.654 110 V HN 0.298 8.488 8.190 0.000 0.000 0.451 111 L N 0.952 122.182 121.223 0.011 0.000 2.012 111 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 111 L C 2.470 179.343 176.870 0.005 0.000 1.073 111 L CA 2.463 57.315 54.840 0.020 0.000 0.748 111 L CB -0.971 41.112 42.059 0.040 0.000 0.891 111 L HN 0.224 8.454 8.230 0.000 0.000 0.431 112 A N -0.844 121.976 122.820 0.001 0.000 1.883 112 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 112 A C 2.198 179.765 177.584 -0.030 0.000 1.186 112 A CA 1.956 53.986 52.037 -0.012 0.000 0.624 112 A CB -0.734 18.260 19.000 -0.011 0.000 0.822 112 A HN 0.620 8.770 8.150 0.000 0.000 0.444 113 E N -0.417 119.762 120.200 -0.034 0.000 2.058 113 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 113 E C 1.941 178.491 176.600 -0.084 0.000 0.997 113 E CA 1.337 57.699 56.400 -0.062 0.000 0.801 113 E CB -0.333 29.337 29.700 -0.051 0.000 0.746 113 E HN 0.711 9.071 8.360 0.000 0.000 0.450 114 I N 1.015 121.567 120.570 -0.030 0.000 2.264 114 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 114 I C 2.597 178.709 176.117 -0.008 0.000 1.111 114 I CA 1.181 62.489 61.300 0.015 0.000 1.382 114 I CB -0.264 37.774 38.000 0.064 0.000 1.060 114 I HN 0.166 8.376 8.210 0.000 0.000 0.418 115 E N 1.007 121.194 120.200 -0.021 0.000 2.072 115 E HA -0.265 4.084 4.350 -0.001 0.000 0.191 115 E C 2.181 178.751 176.600 -0.050 0.000 0.985 115 E CA 1.031 57.418 56.400 -0.021 0.000 0.801 115 E CB 0.005 29.694 29.700 -0.018 0.000 0.750 115 E HN 0.410 8.770 8.360 0.000 0.000 0.452 116 E N 0.484 120.638 120.200 -0.078 0.000 2.110 116 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 116 E C 2.064 178.573 176.600 -0.151 0.000 0.988 116 E CA 0.920 57.261 56.400 -0.099 0.000 0.804 116 E CB 0.104 29.743 29.700 -0.101 0.000 0.745 116 E HN 0.205 8.565 8.360 0.000 0.000 0.458 117 R N -0.136 120.218 120.500 -0.242 0.000 2.093 117 R HA -0.014 4.325 4.340 -0.001 0.000 0.224 117 R C 2.526 178.694 176.300 -0.220 0.000 1.101 117 R CA 0.963 56.797 56.100 -0.444 0.000 0.979 117 R CB -0.067 29.626 30.300 -1.012 0.000 0.877 117 R HN 0.063 8.333 8.270 0.000 0.000 0.441 118 V N 1.813 121.724 119.914 -0.004 0.000 2.307 118 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 118 V C 2.411 178.542 176.094 0.062 0.000 1.045 118 V CA 1.747 64.186 62.300 0.233 0.000 1.024 118 V CB -0.456 31.515 31.823 0.247 0.000 0.651 118 V HN 0.295 8.485 8.190 0.000 0.000 0.449 119 K N 0.531 120.920 120.400 -0.019 0.000 2.020 119 K HA -0.293 4.027 4.320 -0.001 0.000 0.212 119 K C 2.316 178.882 176.600 -0.056 0.000 1.050 119 K CA 2.249 58.502 56.287 -0.056 0.000 0.929 119 K CB -0.252 32.215 32.500 -0.055 0.000 0.714 119 K HN 0.370 8.620 8.250 0.000 0.000 0.443 120 K N 0.415 120.782 120.400 -0.055 0.000 2.026 120 K HA -0.175 4.145 4.320 -0.001 0.000 0.208 120 K C 2.224 178.811 176.600 -0.021 0.000 1.048 120 K CA 1.428 57.684 56.287 -0.051 0.000 0.929 120 K CB -0.223 32.229 32.500 -0.080 0.000 0.713 120 K HN 0.182 8.432 8.250 0.000 0.000 0.439 121 L N 1.301 122.544 121.223 0.034 0.000 2.127 121 L HA -0.109 4.230 4.340 -0.001 0.000 0.211 121 L C 1.566 178.441 176.870 0.008 0.000 1.089 121 L CA 1.425 56.330 54.840 0.108 0.000 0.757 121 L CB -0.255 42.022 42.059 0.363 0.000 0.899 121 L HN -0.024 8.206 8.230 0.000 0.000 0.434 122 V N 0.633 120.506 119.914 -0.068 0.000 3.590 122 V HA -0.039 4.080 4.120 -0.001 0.000 0.272 122 V C 2.347 178.352 176.094 -0.149 0.000 1.233 122 V CA 0.971 63.140 62.300 -0.219 0.000 1.182 122 V CB -1.488 30.124 31.823 -0.353 0.000 0.901 122 V HN 0.631 8.821 8.190 0.000 0.000 0.485 123 G N 0.236 108.981 108.800 -0.091 0.000 2.448 123 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.218 123 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.218 123 G C 0.586 175.451 174.900 -0.058 0.000 1.135 123 G CA 0.551 45.615 45.100 -0.060 0.000 0.784 123 G HN 0.563 8.853 8.290 0.000 0.000 0.543 124 E N 0.000 120.138 120.200 -0.103 0.000 2.725 124 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 124 E CA 0.000 56.342 56.400 -0.097 0.000 0.976 124 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 124 E HN 0.000 8.360 8.360 0.000 0.000 0.440