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 2klh_1_A DATA FIRST_RESID 8 DATA SEQUENCE MRRSVYFCGS IRGGREDQAL YARIVSRLRR YGKVLTEHVA DAELEPLGEE DATA SEQUENCE AAGGDQFIHE QALNWLQQAD VVVAEVTQPS LGVGYELGRA VALGKPILCL DATA SEQUENCE FRPQSGRVLS AMIRGAADGS RFQVWDYAEG EVETMLDRYF EAYLVEHHHH DATA SEQUENCE HH 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 8 M HA 0.000 4.482 4.480 0.004 0.000 0.227 8 M C 0.000 176.295 176.300 -0.009 0.000 1.140 8 M CA 0.000 55.302 55.300 0.003 0.000 0.988 8 M CB 0.000 32.605 32.600 0.008 0.000 1.302 9 R N 1.692 122.188 120.500 -0.006 0.000 2.439 9 R HA 0.196 4.521 4.340 -0.025 0.000 0.310 9 R C -1.249 175.040 176.300 -0.017 0.000 0.955 9 R CA -0.094 55.999 56.100 -0.012 0.000 0.853 9 R CB 1.124 31.425 30.300 0.002 0.000 1.171 9 R HN -0.167 8.104 8.270 0.003 0.000 0.449 10 R N 3.060 123.535 120.500 -0.042 0.000 2.368 10 R HA 0.153 4.468 4.340 -0.042 0.000 0.302 10 R C -1.420 174.861 176.300 -0.032 0.000 1.002 10 R CA -0.257 55.809 56.100 -0.056 0.000 0.929 10 R CB 1.319 31.547 30.300 -0.120 0.000 1.073 10 R HN 0.339 8.578 8.270 -0.053 0.000 0.464 11 S N 2.162 117.857 115.700 -0.008 0.000 2.605 11 S HA 0.343 4.995 4.470 0.005 -0.179 0.308 11 S C -1.492 173.135 174.600 0.046 0.000 1.113 11 S CA -0.420 57.791 58.200 0.019 0.000 1.049 11 S CB 2.078 65.308 63.200 0.050 0.000 1.001 11 S HN 0.326 8.633 8.310 -0.006 0.000 0.480 12 V N 6.283 126.230 119.914 0.056 0.000 2.370 12 V HA 0.637 5.101 4.120 0.145 -0.257 0.283 12 V C -1.561 174.621 176.094 0.147 0.000 1.023 12 V CA -1.487 60.891 62.300 0.130 0.000 0.857 12 V CB 1.748 33.685 31.823 0.191 0.000 0.985 12 V HN 1.030 9.137 8.190 0.032 0.103 0.443 13 Y N 9.344 129.689 120.300 0.076 0.000 2.335 13 Y HA 0.219 4.786 4.550 0.029 0.000 0.339 13 Y C -2.314 173.658 175.900 0.120 0.000 0.987 13 Y CA -1.704 56.438 58.100 0.071 0.000 1.140 13 Y CB 2.466 40.970 38.460 0.072 0.000 1.173 13 Y HN 0.313 8.768 8.280 0.292 0.000 0.486 14 F N 8.784 128.879 119.950 0.241 0.000 2.404 14 F HA 0.865 5.703 4.527 0.114 -0.242 0.345 14 F C -0.883 175.139 175.800 0.370 0.000 1.110 14 F CA -1.854 56.251 58.000 0.174 0.000 1.130 14 F CB 2.289 41.254 39.000 -0.059 0.000 1.129 14 F HN -0.179 8.236 8.300 0.191 0.000 0.500 15 C N 7.550 126.540 119.300 -0.518 0.000 2.291 15 C HA 0.179 4.755 4.460 0.193 0.000 0.322 15 C C -1.896 172.776 174.990 -0.530 0.000 1.205 15 C CA -0.833 58.042 59.018 -0.239 0.000 1.495 15 C CB 1.648 29.302 27.740 -0.145 0.000 2.127 15 C HN 0.950 8.548 8.230 -0.883 0.102 0.452 16 G N 4.157 112.965 108.800 0.014 0.000 2.719 16 G HA2 0.111 4.066 3.960 -0.009 0.000 0.298 16 G HA3 0.111 4.305 3.960 0.391 0.000 0.298 16 G C -2.540 172.576 174.900 0.360 0.000 1.433 16 G CA -0.832 44.375 45.100 0.179 0.000 1.034 16 G HN -0.279 8.265 8.290 0.423 0.000 0.517 17 S N 1.494 117.336 115.700 0.237 0.000 2.481 17 S HA -0.063 4.537 4.470 0.216 0.000 0.282 17 S C 0.970 175.712 174.600 0.236 0.000 1.243 17 S CA 0.483 58.813 58.200 0.216 0.000 1.078 17 S CB 0.383 63.679 63.200 0.160 0.000 0.916 17 S HN 0.090 8.507 8.310 0.178 0.000 0.495 18 I N 0.783 121.489 120.570 0.227 0.000 3.039 18 I HA 0.164 4.456 4.170 0.204 0.000 0.270 18 I C 0.028 176.222 176.117 0.129 0.000 1.150 18 I CA 0.439 61.852 61.300 0.189 0.000 1.448 18 I CB 0.532 38.633 38.000 0.168 0.000 1.197 18 I HN 0.048 8.391 8.210 0.222 0.000 0.450 19 R N -0.220 120.351 120.500 0.118 0.000 3.516 19 R HA -0.263 4.128 4.340 0.085 0.000 0.271 19 R C -0.650 175.694 176.300 0.072 0.000 1.098 19 R CA 0.486 56.639 56.100 0.089 0.000 0.732 19 R CB -1.341 29.009 30.300 0.082 0.000 1.152 19 R HN 0.127 8.477 8.270 0.134 0.000 0.455 20 G N -5.119 103.724 108.800 0.072 0.000 2.179 20 G HA2 -0.304 3.686 3.960 0.051 0.000 0.257 20 G HA3 -0.304 3.684 3.960 0.047 0.000 0.257 20 G C -0.533 174.396 174.900 0.049 0.000 1.010 20 G CA 0.067 45.199 45.100 0.054 0.000 0.736 20 G HN 0.076 8.401 8.290 0.084 0.016 0.513 21 G N -1.713 107.123 108.800 0.061 0.000 2.451 21 G HA2 0.200 4.188 3.960 0.046 0.000 0.303 21 G HA3 0.200 4.239 3.960 0.066 -0.039 0.303 21 G C -0.408 174.522 174.900 0.051 0.000 1.166 21 G CA -1.109 44.024 45.100 0.056 0.000 0.884 21 G HN -0.191 7.973 8.290 0.076 0.171 0.514 22 R N 0.920 121.445 120.500 0.041 0.000 2.466 22 R HA 0.196 4.554 4.340 0.029 0.000 0.279 22 R C 0.485 176.808 176.300 0.040 0.000 0.976 22 R CA 0.457 56.576 56.100 0.033 0.000 1.081 22 R CB -0.018 30.295 30.300 0.021 0.000 1.215 22 R HN 0.267 8.560 8.270 0.039 0.000 0.546 23 E N -2.215 118.018 120.200 0.055 0.000 2.476 23 E HA 0.134 4.510 4.350 0.043 0.000 0.199 23 E C 0.290 176.938 176.600 0.080 0.000 1.021 23 E CA 0.626 57.060 56.400 0.057 0.000 0.907 23 E CB -0.087 29.646 29.700 0.055 0.000 0.974 23 E HN 0.109 8.425 8.360 0.062 0.081 0.489 24 D N -0.273 120.197 120.400 0.117 0.000 2.338 24 D HA 0.066 4.803 4.640 0.162 0.000 0.208 24 D C 1.398 177.835 176.300 0.229 0.000 0.997 24 D CA 2.268 56.388 54.000 0.199 0.000 0.880 24 D CB 1.007 41.987 40.800 0.300 0.000 0.980 24 D HN -0.251 8.135 8.370 0.106 0.048 0.509 25 Q N 0.427 120.301 119.800 0.124 0.000 2.096 25 Q HA -0.359 4.022 4.340 0.069 0.000 0.204 25 Q C 1.790 177.818 176.000 0.045 0.000 0.982 25 Q CA 3.645 59.487 55.803 0.065 0.000 0.850 25 Q CB 0.004 28.744 28.738 0.004 0.000 0.901 25 Q HN 0.170 8.494 8.270 0.090 0.000 0.422 26 A N -1.777 121.058 122.820 0.025 0.000 1.902 26 A HA -0.250 4.062 4.320 -0.013 0.000 0.217 26 A C 2.127 179.689 177.584 -0.038 0.000 1.181 26 A CA 2.897 54.931 52.037 -0.006 0.000 0.623 26 A CB -1.077 17.922 19.000 -0.002 0.000 0.818 26 A HN 0.148 8.318 8.150 0.034 0.000 0.443 27 L N -2.147 119.048 121.223 -0.046 0.000 2.109 27 L HA -0.283 3.976 4.340 -0.134 0.000 0.207 27 L C 1.730 178.411 176.870 -0.315 0.000 1.086 27 L CA 2.681 57.432 54.840 -0.149 0.000 0.760 27 L CB -0.032 41.953 42.059 -0.124 0.000 0.910 27 L HN -0.429 7.802 8.230 0.001 0.000 0.437 28 Y N -1.142 118.971 120.300 -0.312 0.000 2.242 28 Y HA -0.508 3.589 4.550 -0.755 0.000 0.291 28 Y C 1.816 177.518 175.900 -0.330 0.000 1.137 28 Y CA 4.116 61.950 58.100 -0.442 0.000 1.181 28 Y CB -0.332 37.936 38.460 -0.320 0.000 0.989 28 Y HN 0.339 8.445 8.280 0.020 0.187 0.527 29 A N -1.508 121.276 122.820 -0.060 0.000 1.930 29 A HA -0.299 3.981 4.320 -0.068 0.000 0.217 29 A C 1.995 179.518 177.584 -0.102 0.000 1.175 29 A CA 3.074 55.068 52.037 -0.072 0.000 0.627 29 A CB -0.819 18.152 19.000 -0.049 0.000 0.815 29 A HN 0.332 8.465 8.150 -0.028 0.000 0.443 30 R N -1.290 119.134 120.500 -0.126 0.000 2.119 30 R HA -0.117 4.170 4.340 -0.089 0.000 0.222 30 R C 2.742 178.941 176.300 -0.168 0.000 1.088 30 R CA 1.784 57.810 56.100 -0.123 0.000 0.984 30 R CB 0.050 30.284 30.300 -0.111 0.000 0.884 30 R HN -0.651 7.541 8.270 -0.129 0.000 0.447 31 I N -2.779 117.625 120.570 -0.276 0.000 2.617 31 I HA -0.192 3.824 4.170 -0.256 0.000 0.256 31 I C 1.124 177.098 176.117 -0.237 0.000 1.167 31 I CA 2.948 64.049 61.300 -0.332 0.000 1.469 31 I CB -0.318 37.297 38.000 -0.642 0.000 1.098 31 I HN -0.102 7.911 8.210 -0.328 0.000 0.436 32 V N 2.046 121.833 119.914 -0.212 0.000 2.358 32 V HA -0.559 3.484 4.120 -0.128 0.000 0.246 32 V C 1.559 177.613 176.094 -0.067 0.000 1.047 32 V CA 4.810 67.033 62.300 -0.129 0.000 1.035 32 V CB -0.204 31.552 31.823 -0.113 0.000 0.658 32 V HN 0.049 8.099 8.190 -0.233 0.000 0.452 33 S N -0.171 115.493 115.700 -0.060 0.000 2.383 33 S HA -0.301 4.162 4.470 -0.012 0.000 0.227 33 S C 2.084 176.696 174.600 0.019 0.000 1.026 33 S CA 3.629 61.816 58.200 -0.021 0.000 0.981 33 S CB -0.442 62.743 63.200 -0.026 0.000 0.818 33 S HN -0.567 7.693 8.310 -0.084 0.000 0.472 34 R N 1.160 121.661 120.500 0.002 0.000 2.090 34 R HA -0.172 4.229 4.340 0.102 0.000 0.228 34 R C 2.309 178.735 176.300 0.210 0.000 1.110 34 R CA 1.927 58.062 56.100 0.058 0.000 0.973 34 R CB -0.488 29.765 30.300 -0.077 0.000 0.869 34 R HN -0.808 7.431 8.270 -0.052 0.000 0.440 35 L N -0.701 120.609 121.223 0.145 0.000 2.109 35 L HA -0.197 4.476 4.340 0.556 0.000 0.207 35 L C 1.774 178.751 176.870 0.177 0.000 1.086 35 L CA 2.692 57.691 54.840 0.264 0.000 0.760 35 L CB -0.385 41.765 42.059 0.151 0.000 0.910 35 L HN 0.054 8.302 8.230 0.031 0.000 0.437 36 R N -1.677 118.879 120.500 0.092 0.000 2.115 36 R HA -0.305 4.057 4.340 0.037 0.000 0.230 36 R C 2.131 178.480 176.300 0.082 0.000 1.111 36 R CA 2.898 59.031 56.100 0.055 0.000 0.976 36 R CB -0.229 30.080 30.300 0.015 0.000 0.870 36 R HN -0.183 8.125 8.270 0.062 0.000 0.445 37 R N -2.067 118.511 120.500 0.130 0.000 2.105 37 R HA -0.305 4.081 4.340 0.076 0.000 0.239 37 R C 2.012 178.400 176.300 0.147 0.000 1.135 37 R CA 2.626 58.809 56.100 0.138 0.000 0.967 37 R CB 0.019 30.431 30.300 0.185 0.000 0.861 37 R HN -0.620 7.717 8.270 0.142 0.018 0.442 38 Y N -3.856 116.422 120.300 -0.037 0.000 2.130 38 Y HA -0.196 4.253 4.550 -0.169 0.000 0.287 38 Y C 0.514 176.317 175.900 -0.161 0.000 1.124 38 Y CA 1.892 59.883 58.100 -0.181 0.000 1.118 38 Y CB 0.563 38.741 38.460 -0.469 0.000 0.994 38 Y HN -0.837 7.647 8.280 0.363 0.013 0.497 39 G N -3.318 105.502 108.800 0.032 0.000 2.683 39 G HA2 0.156 4.090 3.960 -0.044 0.000 0.149 39 G HA3 0.156 4.201 3.960 -0.046 -0.112 0.149 39 G C -1.530 173.368 174.900 -0.003 0.000 1.467 39 G CA 0.259 45.345 45.100 -0.023 0.000 0.806 39 G HN -0.605 7.737 8.290 0.087 0.000 0.709 40 K N 0.393 120.793 120.400 -0.001 0.000 2.501 40 K HA 0.356 4.672 4.320 -0.008 0.000 0.252 40 K C -2.251 174.335 176.600 -0.023 0.000 0.934 40 K CA -1.203 55.078 56.287 -0.009 0.000 0.797 40 K CB 3.580 36.077 32.500 -0.006 0.000 1.270 40 K HN -0.258 7.989 8.250 -0.005 0.000 0.431 41 V N 4.672 124.548 119.914 -0.064 0.000 2.628 41 V HA 0.782 5.063 4.120 -0.086 -0.212 0.306 41 V C -1.461 174.445 176.094 -0.313 0.000 1.045 41 V CA -2.694 59.531 62.300 -0.125 0.000 0.905 41 V CB 2.031 33.802 31.823 -0.086 0.000 0.997 41 V HN 0.200 8.353 8.190 -0.062 0.000 0.436 42 L N 5.863 126.764 121.223 -0.537 0.000 2.617 42 L HA 0.345 3.997 4.340 -1.147 0.000 0.193 42 L C -0.719 175.461 176.870 -1.149 0.000 1.655 42 L CA -1.278 52.860 54.840 -1.169 0.000 3.079 42 L CB -0.177 40.953 42.059 -1.549 0.000 2.896 42 L HN -0.169 7.812 8.230 -0.415 0.000 0.876 43 T N -4.614 109.049 114.554 -1.485 0.000 3.293 43 T HA -0.392 3.800 4.350 -0.263 0.000 0.405 43 T C -0.200 174.207 174.700 -0.488 0.000 0.771 43 T CA 1.708 63.438 62.100 -0.617 0.000 2.106 43 T CB -0.800 68.087 68.868 0.031 0.000 1.671 43 T HN -0.129 6.787 8.240 -2.208 0.000 0.595 44 E N -1.627 118.266 120.200 -0.511 0.000 2.250 44 E HA -0.150 4.055 4.350 -0.241 0.000 0.192 44 E C 1.297 177.854 176.600 -0.073 0.000 0.986 44 E CA 1.381 57.656 56.400 -0.209 0.000 0.849 44 E CB 0.458 30.115 29.700 -0.072 0.000 0.797 44 E HN 0.137 7.887 8.360 -1.006 0.006 0.482 45 H N -2.197 116.975 119.070 0.169 0.000 2.426 45 H HA -0.205 4.690 4.556 0.154 -0.247 0.298 45 H C 1.294 176.610 175.328 -0.019 0.000 1.107 45 H CA 2.238 58.379 56.048 0.155 0.000 1.298 45 H CB -0.688 29.232 29.762 0.263 0.000 1.377 45 H HN 0.032 8.710 8.280 0.663 0.000 0.519 46 V N -7.031 112.257 119.914 -1.044 0.000 3.351 46 V HA -0.003 3.828 4.120 -0.483 0.000 0.364 46 V C -1.918 173.894 176.094 -0.471 0.000 1.219 46 V CA -0.585 61.233 62.300 -0.803 0.000 1.382 46 V CB -2.291 28.739 31.823 -1.320 0.000 1.203 46 V HN -0.341 6.898 8.190 -1.546 0.023 0.448 47 A N -0.516 122.145 122.820 -0.264 0.000 2.904 47 A HA 0.138 4.385 4.320 -0.122 0.000 0.213 47 A C -1.660 175.878 177.584 -0.077 0.000 1.506 47 A CA 0.265 52.213 52.037 -0.148 0.000 1.486 47 A CB 0.564 19.478 19.000 -0.144 0.000 1.093 47 A HN -0.532 7.371 8.150 -0.219 0.116 0.805 48 D N -0.699 119.671 120.400 -0.050 0.000 2.542 48 D HA 0.135 4.767 4.640 -0.013 0.000 0.252 48 D C 0.031 176.325 176.300 -0.010 0.000 1.222 48 D CA -0.490 53.502 54.000 -0.013 0.000 0.895 48 D CB 0.692 41.504 40.800 0.019 0.000 1.207 48 D HN -0.247 8.087 8.370 -0.060 0.000 0.558 49 A N 3.279 126.093 122.820 -0.010 0.000 3.293 49 A HA 0.130 4.445 4.320 -0.008 0.000 0.282 49 A C -0.643 176.939 177.584 -0.003 0.000 1.394 49 A CA -0.215 51.818 52.037 -0.008 0.000 1.118 49 A CB -0.879 18.115 19.000 -0.010 0.000 1.133 49 A HN 0.364 8.508 8.150 -0.011 0.000 0.627 50 E N 1.012 121.212 120.200 -0.000 0.000 2.345 50 E HA -0.075 4.274 4.350 -0.002 0.000 0.271 50 E C -1.823 174.779 176.600 0.003 0.000 1.095 50 E CA 0.607 57.007 56.400 0.001 0.000 0.618 50 E CB 0.645 30.346 29.700 0.003 0.000 1.128 50 E HN -0.268 8.022 8.360 0.001 0.071 0.420 51 L N 2.263 123.485 121.223 -0.001 0.000 2.745 51 L HA -0.092 4.251 4.340 0.005 0.000 0.273 51 L C 0.383 177.248 176.870 -0.009 0.000 1.156 51 L CA 1.066 55.903 54.840 -0.004 0.000 0.982 51 L CB -0.343 41.707 42.059 -0.015 0.000 1.295 51 L HN -0.032 8.196 8.230 -0.003 0.000 0.483 52 E N 8.258 128.457 120.200 -0.001 0.000 2.463 52 E HA 0.002 4.352 4.350 -0.001 0.000 0.248 52 E C -1.129 175.460 176.600 -0.017 0.000 1.106 52 E CA -1.634 54.764 56.400 -0.003 0.000 0.946 52 E CB 0.115 29.820 29.700 0.009 0.000 0.971 52 E HN 0.231 8.596 8.360 0.008 0.000 0.478 53 P HA -0.036 4.361 4.420 -0.039 0.000 0.302 53 P C -0.519 176.768 177.300 -0.022 0.000 1.301 53 P CA -0.440 62.644 63.100 -0.026 0.000 0.745 53 P CB 0.571 32.260 31.700 -0.020 0.000 1.331 54 L N -2.774 118.435 121.223 -0.022 0.000 0.587 54 L HA -0.357 3.974 4.340 -0.015 0.000 0.356 54 L C 0.420 177.281 176.870 -0.016 0.000 0.981 54 L CA 0.454 55.285 54.840 -0.015 0.000 1.223 54 L CB -0.201 41.855 42.059 -0.006 0.000 0.020 54 L HN 0.128 8.343 8.230 -0.025 0.000 0.091 55 G N -0.575 108.222 108.800 -0.005 0.000 2.384 55 G HA2 -0.143 3.825 3.960 0.013 0.000 0.204 55 G HA3 -0.143 3.821 3.960 0.006 0.000 0.204 55 G C -1.327 173.578 174.900 0.007 0.000 1.237 55 G CA -0.531 44.573 45.100 0.005 0.000 1.060 55 G HN -0.065 8.223 8.290 -0.003 0.000 0.514 56 E N 1.842 122.059 120.200 0.028 0.000 2.415 56 E HA -0.161 4.206 4.350 0.029 0.000 0.263 56 E C -0.428 176.178 176.600 0.009 0.000 0.995 56 E CA 0.337 56.758 56.400 0.036 0.000 0.915 56 E CB 0.486 30.238 29.700 0.086 0.000 0.951 56 E HN 0.335 8.723 8.360 0.046 0.000 0.449 57 E N 6.208 126.412 120.200 0.006 0.000 1.964 57 E HA 0.096 4.433 4.350 -0.023 0.000 0.264 57 E C -1.262 175.339 176.600 0.000 0.000 1.120 57 E CA -0.328 56.068 56.400 -0.007 0.000 1.061 57 E CB -0.680 29.017 29.700 -0.005 0.000 1.190 57 E HN 0.380 8.748 8.360 0.012 0.000 0.459 58 A N 2.204 125.022 122.820 -0.003 0.000 2.530 58 A HA 0.241 4.568 4.320 0.012 0.000 0.288 58 A C -1.106 176.472 177.584 -0.011 0.000 1.172 58 A CA -0.663 51.383 52.037 0.014 0.000 0.733 58 A CB 1.629 20.667 19.000 0.063 0.000 1.320 58 A HN -0.353 7.748 8.150 -0.024 0.035 0.419 59 A N 1.061 123.887 122.820 0.011 0.000 2.990 59 A HA 0.213 4.514 4.320 -0.032 0.000 0.282 59 A C -0.116 177.478 177.584 0.016 0.000 1.688 59 A CA -0.349 51.687 52.037 -0.003 0.000 1.391 59 A CB -1.569 17.436 19.000 0.008 0.000 1.112 59 A HN 0.246 8.412 8.150 0.027 0.000 0.588 60 G N -0.231 108.522 108.800 -0.078 0.000 2.400 60 G HA2 0.209 4.304 3.960 0.225 0.000 0.301 60 G HA3 0.209 3.772 3.960 -0.662 0.000 0.301 60 G C -1.676 173.141 174.900 -0.139 0.000 1.154 60 G CA -0.347 44.675 45.100 -0.129 0.000 0.852 60 G HN -0.557 7.606 8.290 -0.148 0.038 0.511 61 G N 1.986 110.819 108.800 0.055 0.000 3.249 61 G HA2 -0.076 3.866 3.960 -0.030 0.000 0.124 61 G HA3 -0.076 3.892 3.960 0.014 0.000 0.124 61 G C -0.559 174.408 174.900 0.112 0.000 1.128 61 G CA 1.062 46.183 45.100 0.034 0.000 1.461 61 G HN 0.007 8.475 8.290 0.296 0.000 0.683 62 D N 3.113 123.562 120.400 0.082 0.000 2.097 62 D HA -0.373 4.303 4.640 0.061 0.000 0.195 62 D C 1.801 178.152 176.300 0.084 0.000 0.989 62 D CA 3.068 57.107 54.000 0.065 0.000 0.827 62 D CB -0.710 40.107 40.800 0.028 0.000 0.966 62 D HN 0.424 8.830 8.370 0.061 0.000 0.456 63 Q N -0.086 119.771 119.800 0.094 0.000 2.135 63 Q HA -0.332 4.006 4.340 -0.003 0.000 0.204 63 Q C 2.630 178.660 176.000 0.049 0.000 0.981 63 Q CA 3.469 59.302 55.803 0.049 0.000 0.856 63 Q CB -0.648 28.109 28.738 0.032 0.000 0.902 63 Q HN 0.399 8.731 8.270 0.103 0.000 0.425 64 F N -1.546 118.390 119.950 -0.023 0.000 2.186 64 F HA -0.263 4.235 4.527 -0.047 0.000 0.299 64 F C 2.280 178.043 175.800 -0.062 0.000 1.090 64 F CA 3.659 61.633 58.000 -0.044 0.000 1.307 64 F CB -0.265 38.707 39.000 -0.047 0.000 1.019 64 F HN -0.215 8.245 8.300 0.428 0.097 0.489 65 I N -0.252 120.399 120.570 0.135 0.000 2.208 65 I HA -0.679 3.476 4.170 -0.025 0.000 0.245 65 I C 1.716 177.826 176.117 -0.012 0.000 1.097 65 I CA 4.835 66.151 61.300 0.026 0.000 1.363 65 I CB -0.294 37.729 38.000 0.038 0.000 1.051 65 I HN -0.098 8.123 8.210 0.173 0.093 0.413 66 H N -0.551 118.476 119.070 -0.071 0.000 2.389 66 H HA -0.297 4.206 4.556 -0.088 0.000 0.299 66 H C 2.464 177.735 175.328 -0.096 0.000 1.081 66 H CA 4.390 60.382 56.048 -0.093 0.000 1.345 66 H CB 0.440 30.131 29.762 -0.117 0.000 1.393 66 H HN -0.501 7.860 8.280 0.134 0.000 0.520 67 E N -0.604 119.579 120.200 -0.027 0.000 2.106 67 E HA -0.354 3.954 4.350 -0.070 0.000 0.192 67 E C 2.327 178.816 176.600 -0.184 0.000 0.984 67 E CA 3.224 59.552 56.400 -0.120 0.000 0.806 67 E CB -0.173 29.387 29.700 -0.234 0.000 0.750 67 E HN -0.462 7.809 8.360 -0.007 0.085 0.458 68 Q N -0.734 118.937 119.800 -0.216 0.000 2.119 68 Q HA -0.273 3.783 4.340 -0.472 0.000 0.201 68 Q C 2.388 178.205 176.000 -0.306 0.000 0.972 68 Q CA 3.198 58.764 55.803 -0.395 0.000 0.847 68 Q CB -0.309 28.161 28.738 -0.446 0.000 0.903 68 Q HN 0.204 8.381 8.270 -0.155 0.000 0.433 69 A N 0.177 122.946 122.820 -0.085 0.000 1.930 69 A HA -0.161 4.506 4.320 0.579 0.000 0.217 69 A C 1.756 179.355 177.584 0.025 0.000 1.175 69 A CA 2.723 54.834 52.037 0.124 0.000 0.627 69 A CB -0.539 18.436 19.000 -0.041 0.000 0.815 69 A HN -0.577 7.490 8.150 -0.138 0.000 0.443 70 L N -2.113 119.051 121.223 -0.098 0.000 2.093 70 L HA -0.348 3.947 4.340 -0.076 0.000 0.208 70 L C 2.377 179.242 176.870 -0.008 0.000 1.085 70 L CA 3.040 57.838 54.840 -0.070 0.000 0.755 70 L CB -1.122 40.892 42.059 -0.075 0.000 0.904 70 L HN -0.407 7.730 8.230 -0.155 0.000 0.435 71 N N -0.851 117.821 118.700 -0.046 0.000 2.188 71 N HA -0.205 4.686 4.740 -0.016 -0.160 0.184 71 N C 2.267 177.840 175.510 0.106 0.000 1.018 71 N CA 3.312 56.338 53.050 -0.040 0.000 0.858 71 N CB 0.224 38.608 38.487 -0.171 0.000 0.989 71 N HN -0.444 7.870 8.380 -0.111 0.000 0.426 72 W N -0.981 120.400 121.300 0.136 0.000 2.418 72 W HA -0.028 4.725 4.660 0.157 0.000 0.292 72 W C 2.163 178.826 176.519 0.240 0.000 1.213 72 W CA 1.354 58.837 57.345 0.230 0.000 1.283 72 W CB -0.424 29.290 29.460 0.424 0.000 1.119 72 W HN -0.446 7.855 8.180 0.201 0.000 0.542 73 L N -2.380 119.063 121.223 0.367 0.000 2.201 73 L HA -0.399 4.072 4.340 0.219 0.000 0.212 73 L C 1.237 178.184 176.870 0.128 0.000 1.105 73 L CA 2.615 57.558 54.840 0.171 0.000 0.775 73 L CB -0.251 41.801 42.059 -0.010 0.000 0.913 73 L HN -0.578 7.836 8.230 0.307 0.000 0.440 74 Q N -3.817 116.055 119.800 0.120 0.000 2.096 74 Q HA -0.343 4.030 4.340 0.054 0.000 0.204 74 Q C 1.316 177.374 176.000 0.095 0.000 0.982 74 Q CA 2.447 58.299 55.803 0.082 0.000 0.850 74 Q CB 0.405 29.182 28.738 0.064 0.000 0.901 74 Q HN -0.579 7.651 8.270 0.135 0.121 0.422 75 Q N -4.238 115.646 119.800 0.139 0.000 2.302 75 Q HA -0.057 4.338 4.340 0.092 0.000 0.202 75 Q C 0.572 176.645 176.000 0.121 0.000 0.936 75 Q CA 0.590 56.468 55.803 0.125 0.000 0.886 75 Q CB 0.369 29.196 28.738 0.148 0.000 0.986 75 Q HN -0.744 7.631 8.270 0.187 0.007 0.487 76 A N 1.377 124.296 122.820 0.164 0.000 2.513 76 A HA -0.283 4.174 4.320 0.131 -0.058 0.274 76 A C -0.872 176.774 177.584 0.103 0.000 1.115 76 A CA 0.909 53.038 52.037 0.154 0.000 0.792 76 A CB -0.575 18.570 19.000 0.242 0.000 1.053 76 A HN -0.374 7.821 8.150 0.212 0.082 0.515 77 D N 2.815 123.258 120.400 0.073 0.000 2.224 77 D HA -0.120 4.556 4.640 0.060 0.000 0.205 77 D C -0.279 176.068 176.300 0.079 0.000 0.965 77 D CA 2.626 56.660 54.000 0.057 0.000 0.852 77 D CB 1.260 42.074 40.800 0.022 0.000 0.947 77 D HN -0.193 8.214 8.370 0.062 0.000 0.494 78 V N -3.747 116.222 119.914 0.092 0.000 2.971 78 V HA 0.353 4.699 4.120 0.171 -0.123 0.309 78 V C -2.635 173.564 176.094 0.174 0.000 1.130 78 V CA -1.753 60.639 62.300 0.154 0.000 0.964 78 V CB 4.221 36.138 31.823 0.156 0.000 1.029 78 V HN -0.557 7.656 8.190 0.085 0.028 0.427 79 V N 7.172 127.182 119.914 0.161 0.000 2.555 79 V HA 0.541 4.902 4.120 0.170 -0.139 0.302 79 V C -2.017 174.120 176.094 0.070 0.000 1.038 79 V CA -1.486 60.880 62.300 0.111 0.000 0.887 79 V CB 2.675 34.496 31.823 -0.003 0.000 0.991 79 V HN 0.268 8.557 8.190 0.165 0.000 0.434 80 V N 6.106 126.038 119.914 0.030 0.000 2.638 80 V HA 0.298 4.407 4.120 -0.215 -0.119 0.306 80 V C -2.625 173.303 176.094 -0.276 0.000 1.052 80 V CA -2.333 59.882 62.300 -0.141 0.000 0.885 80 V CB 3.972 35.727 31.823 -0.113 0.000 0.999 80 V HN 0.872 9.121 8.190 0.098 0.000 0.424 81 A N 7.433 130.063 122.820 -0.316 0.000 2.374 81 A HA 0.638 4.739 4.320 -0.724 -0.215 0.317 81 A C -2.094 175.276 177.584 -0.358 0.000 1.094 81 A CA -1.980 49.806 52.037 -0.418 0.000 0.765 81 A CB 3.501 22.380 19.000 -0.201 0.000 1.268 81 A HN 0.636 8.520 8.150 -0.256 0.113 0.438 82 E N 2.073 122.017 120.200 -0.427 0.000 2.580 82 E HA 0.297 4.726 4.350 -0.083 -0.128 0.248 82 E C -1.307 175.322 176.600 0.048 0.000 1.018 82 E CA -0.243 56.059 56.400 -0.163 0.000 0.775 82 E CB 1.877 31.484 29.700 -0.154 0.000 1.378 82 E HN 0.058 8.018 8.360 -0.668 0.000 0.401 83 V N 3.805 123.840 119.914 0.200 0.000 2.577 83 V HA 0.359 4.602 4.120 0.205 0.000 0.303 83 V C -0.089 176.169 176.094 0.274 0.000 1.042 83 V CA -1.376 61.066 62.300 0.237 0.000 0.872 83 V CB 2.682 34.626 31.823 0.201 0.000 0.998 83 V HN 0.298 8.634 8.190 0.243 0.000 0.423 84 T N 1.645 116.261 114.554 0.103 0.000 3.023 84 T HA -0.136 4.003 4.350 -0.504 -0.092 0.266 84 T C -0.401 174.120 174.700 -0.298 0.000 1.093 84 T CA 0.811 62.761 62.100 -0.251 0.000 1.129 84 T CB 0.361 69.092 68.868 -0.228 0.000 0.899 84 T HN 0.468 8.789 8.240 0.135 0.000 0.491 85 Q N -2.270 117.600 119.800 0.118 0.000 2.433 85 Q HA 0.324 4.886 4.340 0.371 0.000 0.279 85 Q C -2.443 173.783 176.000 0.378 0.000 1.105 85 Q CA -3.982 51.990 55.803 0.282 0.000 0.815 85 Q CB 1.233 30.048 28.738 0.128 0.000 1.403 85 Q HN -0.530 7.795 8.270 0.147 0.033 0.435 86 P HA -0.017 4.467 4.420 0.108 0.000 0.263 86 P C -1.224 176.148 177.300 0.120 0.000 1.247 86 P CA 0.218 63.407 63.100 0.148 0.000 0.876 86 P CB 0.017 31.763 31.700 0.077 0.000 0.928 87 S N 5.137 120.907 115.700 0.117 0.000 2.442 87 S HA 0.192 4.723 4.470 0.101 0.000 0.297 87 S C 0.622 175.277 174.600 0.091 0.000 1.131 87 S CA -0.968 57.295 58.200 0.106 0.000 1.092 87 S CB 1.881 65.153 63.200 0.119 0.000 0.998 87 S HN -0.143 8.242 8.310 0.125 0.000 0.478 88 L N 6.322 127.596 121.223 0.086 0.000 2.017 88 L HA -0.179 4.212 4.340 0.085 0.000 0.208 88 L C 0.964 177.902 176.870 0.114 0.000 1.073 88 L CA 2.755 57.648 54.840 0.089 0.000 0.745 88 L CB -0.001 42.104 42.059 0.075 0.000 0.894 88 L HN 0.732 9.012 8.230 0.082 0.000 0.432 89 G N -3.337 105.523 108.800 0.100 0.000 2.418 89 G HA2 -0.280 3.732 3.960 0.086 0.000 0.217 89 G HA3 -0.280 3.732 3.960 0.086 0.000 0.217 89 G C 1.408 176.384 174.900 0.127 0.000 1.158 89 G CA 1.948 47.109 45.100 0.100 0.000 0.771 89 G HN 0.549 8.893 8.290 0.090 0.000 0.545 90 V N 2.793 122.776 119.914 0.116 0.000 2.427 90 V HA -0.177 4.269 4.120 0.098 -0.267 0.248 90 V C 2.572 178.714 176.094 0.079 0.000 1.051 90 V CA 2.902 65.260 62.300 0.097 0.000 1.048 90 V CB -0.336 31.540 31.823 0.089 0.000 0.666 90 V HN -0.423 7.834 8.190 0.112 0.000 0.456 91 G N -0.384 108.468 108.800 0.088 0.000 2.422 91 G HA2 -0.340 3.638 3.960 0.030 0.000 0.218 91 G HA3 -0.340 3.655 3.960 0.058 0.000 0.218 91 G C 0.800 175.737 174.900 0.061 0.000 1.146 91 G CA 2.208 47.343 45.100 0.058 0.000 0.769 91 G HN 0.096 8.343 8.290 0.098 0.101 0.547 92 Y N 2.307 122.604 120.300 -0.006 0.000 2.181 92 Y HA -0.411 4.134 4.550 -0.009 0.000 0.288 92 Y C 1.684 177.557 175.900 -0.045 0.000 1.146 92 Y CA 3.164 61.261 58.100 -0.006 0.000 1.164 92 Y CB 0.170 38.653 38.460 0.037 0.000 0.982 92 Y HN -0.473 7.942 8.280 0.242 0.010 0.515 93 E N -0.940 119.388 120.200 0.214 0.000 2.077 93 E HA -0.450 3.951 4.350 0.085 0.000 0.193 93 E C 2.473 179.017 176.600 -0.093 0.000 0.989 93 E CA 3.046 59.473 56.400 0.044 0.000 0.800 93 E CB -0.348 29.341 29.700 -0.018 0.000 0.746 93 E HN -0.684 7.731 8.360 0.217 0.076 0.452 94 L N -0.956 120.205 121.223 -0.103 0.000 2.046 94 L HA -0.291 3.912 4.340 -0.229 0.000 0.208 94 L C 2.072 178.789 176.870 -0.256 0.000 1.077 94 L CA 3.436 58.157 54.840 -0.198 0.000 0.747 94 L CB -0.437 41.523 42.059 -0.164 0.000 0.896 94 L HN -0.258 7.865 8.230 -0.044 0.080 0.432 95 G N -2.444 106.224 108.800 -0.219 0.000 2.418 95 G HA2 -0.390 3.426 3.960 -0.240 0.000 0.217 95 G HA3 -0.390 3.406 3.960 -0.273 0.000 0.217 95 G C 0.928 175.682 174.900 -0.243 0.000 1.158 95 G CA 1.873 46.824 45.100 -0.249 0.000 0.771 95 G HN -0.245 7.858 8.290 -0.175 0.082 0.545 96 R N 1.813 122.173 120.500 -0.233 0.000 2.115 96 R HA -0.252 3.987 4.340 -0.169 0.000 0.230 96 R C 1.868 178.077 176.300 -0.153 0.000 1.111 96 R CA 2.725 58.722 56.100 -0.171 0.000 0.976 96 R CB -0.149 30.089 30.300 -0.104 0.000 0.870 96 R HN -0.290 7.842 8.270 -0.231 0.000 0.445 97 A N -0.665 122.046 122.820 -0.181 0.000 1.933 97 A HA -0.284 3.953 4.320 -0.138 0.000 0.218 97 A C 1.999 179.477 177.584 -0.178 0.000 1.175 97 A CA 3.086 55.018 52.037 -0.175 0.000 0.628 97 A CB -0.430 18.448 19.000 -0.204 0.000 0.814 97 A HN -0.034 7.893 8.150 -0.197 0.105 0.444 98 V N -1.867 117.908 119.914 -0.232 0.000 2.591 98 V HA -0.453 3.540 4.120 -0.213 0.000 0.249 98 V C 1.733 177.741 176.094 -0.144 0.000 1.053 98 V CA 3.703 65.870 62.300 -0.220 0.000 1.068 98 V CB 0.012 31.663 31.823 -0.286 0.000 0.689 98 V HN -0.472 7.562 8.190 -0.261 0.000 0.462 99 A N -1.466 121.273 122.820 -0.135 0.000 1.930 99 A HA -0.174 4.093 4.320 -0.089 0.000 0.215 99 A C 0.977 178.517 177.584 -0.073 0.000 1.176 99 A CA 2.658 54.636 52.037 -0.098 0.000 0.632 99 A CB 0.018 18.957 19.000 -0.102 0.000 0.819 99 A HN -0.608 7.448 8.150 -0.157 0.000 0.445 100 L N -2.011 119.167 121.223 -0.075 0.000 2.130 100 L HA 0.127 4.444 4.340 -0.037 0.000 0.200 100 L C 1.016 177.864 176.870 -0.036 0.000 1.075 100 L CA 1.319 56.130 54.840 -0.048 0.000 0.768 100 L CB 0.357 42.389 42.059 -0.044 0.000 0.933 100 L HN 0.210 8.279 8.230 -0.095 0.104 0.451 101 G N -3.142 105.631 108.800 -0.046 0.000 3.329 101 G HA2 0.008 3.964 3.960 -0.006 0.000 0.180 101 G HA3 0.008 3.958 3.960 -0.016 0.000 0.180 101 G C -1.644 173.233 174.900 -0.038 0.000 1.640 101 G CA -0.153 44.932 45.100 -0.025 0.000 1.018 101 G HN -0.182 7.955 8.290 -0.068 0.112 0.581 102 K N -2.971 117.408 120.400 -0.035 0.000 3.172 102 K HA 0.216 4.486 4.320 -0.084 0.000 0.237 102 K C -2.494 174.069 176.600 -0.061 0.000 2.324 102 K CA 0.057 56.310 56.287 -0.056 0.000 1.521 102 K CB 1.141 33.619 32.500 -0.036 0.000 2.603 102 K HN 0.071 8.311 8.250 -0.016 0.000 0.537 103 P HA 0.078 4.676 4.420 -0.050 -0.208 0.271 103 P C -1.697 175.707 177.300 0.174 0.000 1.380 103 P CA 0.038 63.220 63.100 0.136 0.000 0.992 103 P CB -0.871 31.072 31.700 0.405 0.000 1.230 104 I N 4.155 124.780 120.570 0.091 0.000 2.562 104 I HA 0.587 4.927 4.170 0.038 -0.147 0.301 104 I C -1.351 174.914 176.117 0.247 0.000 1.003 104 I CA -2.911 58.414 61.300 0.042 0.000 1.127 104 I CB 3.219 40.986 38.000 -0.388 0.000 1.304 104 I HN 0.267 8.406 8.210 0.045 0.098 0.446 105 L N 3.148 124.429 121.223 0.097 0.000 2.381 105 L HA 0.810 5.288 4.340 -0.063 -0.176 0.268 105 L C -1.632 175.225 176.870 -0.021 0.000 0.997 105 L CA -1.797 52.988 54.840 -0.092 0.000 0.818 105 L CB 3.747 45.461 42.059 -0.575 0.000 1.310 105 L HN 0.382 8.622 8.230 0.017 0.000 0.416 106 C N 4.750 124.012 119.300 -0.062 0.000 2.482 106 C HA 0.174 4.731 4.460 0.008 -0.093 0.317 106 C C -2.733 172.255 174.990 -0.002 0.000 1.197 106 C CA -1.410 57.614 59.018 0.011 0.000 1.432 106 C CB 3.208 31.012 27.740 0.107 0.000 2.062 106 C HN 0.924 9.023 8.230 -0.219 0.000 0.471 107 L N 7.510 128.779 121.223 0.077 0.000 2.324 107 L HA 0.798 5.553 4.340 0.297 -0.236 0.274 107 L C -1.970 175.209 176.870 0.516 0.000 1.012 107 L CA -0.891 54.101 54.840 0.253 0.000 0.859 107 L CB 2.236 44.293 42.059 -0.003 0.000 1.224 107 L HN 0.303 8.467 8.230 0.039 0.089 0.429 108 F N 5.648 125.753 119.950 0.259 0.000 2.458 108 F HA 0.661 5.539 4.527 0.132 -0.272 0.336 108 F C -1.677 174.083 175.800 -0.067 0.000 1.114 108 F CA -3.432 54.636 58.000 0.112 0.000 0.987 108 F CB 4.154 43.183 39.000 0.048 0.000 1.130 108 F HN 0.580 9.158 8.300 0.464 0.000 0.458 109 R N 7.186 127.159 120.500 -0.879 0.000 2.296 109 R HA 0.413 4.504 4.340 -0.830 -0.249 0.323 109 R C -0.680 175.241 176.300 -0.631 0.000 1.067 109 R CA -2.165 53.417 56.100 -0.864 0.000 0.946 109 R CB 0.623 30.405 30.300 -0.862 0.000 0.991 109 R HN 0.229 7.878 8.270 -1.036 0.000 0.448 110 P HA 0.059 4.447 4.420 -0.054 0.000 0.247 110 P C -0.857 176.360 177.300 -0.138 0.000 1.225 110 P CA 0.528 63.548 63.100 -0.133 0.000 0.768 110 P CB 0.028 31.698 31.700 -0.049 0.000 1.020 111 Q N -2.851 116.823 119.800 -0.211 0.000 2.057 111 Q HA 0.125 4.402 4.340 -0.105 0.000 0.216 111 Q C -0.005 175.891 176.000 -0.173 0.000 0.788 111 Q CA -0.067 55.645 55.803 -0.152 0.000 1.053 111 Q CB 0.240 28.903 28.738 -0.125 0.000 1.210 111 Q HN -0.169 7.811 8.270 -0.308 0.105 0.455 112 S N 0.236 115.783 115.700 -0.256 0.000 2.436 112 S HA -0.115 4.241 4.470 -0.189 0.000 0.228 112 S C 0.471 174.995 174.600 -0.126 0.000 1.014 112 S CA 1.289 59.352 58.200 -0.228 0.000 0.950 112 S CB 0.505 63.489 63.200 -0.359 0.000 0.784 112 S HN -0.354 7.749 8.310 -0.344 0.000 0.504 113 G N -0.835 107.909 108.800 -0.094 0.000 2.612 113 G HA2 -0.283 3.664 3.960 -0.022 0.000 0.200 113 G HA3 -0.283 3.664 3.960 -0.023 0.000 0.200 113 G C -0.229 174.686 174.900 0.026 0.000 1.053 113 G CA -0.229 44.855 45.100 -0.027 0.000 0.707 113 G HN 0.227 8.420 8.290 -0.120 0.024 0.497 114 R N 0.283 120.821 120.500 0.062 0.000 2.519 114 R HA 0.353 4.766 4.340 0.122 0.000 0.244 114 R C -1.254 175.239 176.300 0.321 0.000 1.241 114 R CA -0.152 56.055 56.100 0.178 0.000 1.120 114 R CB 1.362 31.807 30.300 0.241 0.000 1.333 114 R HN -0.080 8.135 8.270 0.008 0.059 0.587 115 V N -2.012 118.092 119.914 0.317 0.000 3.178 115 V HA 0.183 4.618 4.120 0.526 0.000 0.302 115 V C -1.796 174.213 176.094 -0.141 0.000 1.262 115 V CA -1.524 60.907 62.300 0.219 0.000 1.030 115 V CB 3.598 35.484 31.823 0.106 0.000 1.074 115 V HN -0.049 8.277 8.190 0.225 0.000 0.438 116 L N 3.439 124.427 121.223 -0.391 0.000 2.360 116 L HA 0.170 4.192 4.340 -0.530 0.000 0.276 116 L C -0.047 176.710 176.870 -0.188 0.000 1.121 116 L CA -0.161 54.414 54.840 -0.442 0.000 0.845 116 L CB 0.223 41.994 42.059 -0.480 0.000 1.143 116 L HN 0.214 8.277 8.230 -0.279 0.000 0.452 117 S N 3.115 118.731 115.700 -0.140 0.000 2.606 117 S HA -0.065 4.372 4.470 -0.055 0.000 0.257 117 S C 0.895 175.459 174.600 -0.060 0.000 1.327 117 S CA -0.274 57.883 58.200 -0.072 0.000 0.984 117 S CB 1.399 64.570 63.200 -0.048 0.000 0.941 117 S HN -0.040 8.172 8.310 -0.162 0.000 0.576 118 A N 0.714 123.511 122.820 -0.037 0.000 1.940 118 A HA -0.265 4.037 4.320 -0.031 0.000 0.219 118 A C 2.349 179.919 177.584 -0.024 0.000 1.176 118 A CA 3.285 55.305 52.037 -0.028 0.000 0.631 118 A CB -0.611 18.378 19.000 -0.019 0.000 0.814 118 A HN 0.741 8.873 8.150 -0.030 0.000 0.446 119 M N -1.476 118.111 119.600 -0.021 0.000 2.117 119 M HA -0.245 4.229 4.480 -0.009 0.000 0.262 119 M C 1.503 177.804 176.300 0.001 0.000 1.065 119 M CA 2.404 57.697 55.300 -0.012 0.000 1.114 119 M CB -0.599 31.992 32.600 -0.015 0.000 1.361 119 M HN 0.027 8.292 8.290 -0.024 0.011 0.408 120 I N -1.631 118.930 120.570 -0.014 0.000 2.202 120 I HA -0.469 3.746 4.170 0.074 0.000 0.242 120 I C 2.319 178.429 176.117 -0.012 0.000 1.091 120 I CA 2.205 63.508 61.300 0.006 0.000 1.368 120 I CB -1.104 36.857 38.000 -0.065 0.000 1.058 120 I HN -0.554 7.635 8.210 -0.035 0.000 0.410 121 R N -1.022 119.445 120.500 -0.056 0.000 2.081 121 R HA -0.296 3.981 4.340 -0.105 0.000 0.235 121 R C 2.769 179.046 176.300 -0.038 0.000 1.131 121 R CA 3.318 59.378 56.100 -0.068 0.000 0.960 121 R CB -0.305 29.960 30.300 -0.059 0.000 0.856 121 R HN 0.200 8.433 8.270 -0.062 0.000 0.436 122 G N -2.718 106.075 108.800 -0.011 0.000 2.408 122 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.217 122 G HA3 -0.126 3.837 3.960 0.004 0.000 0.217 122 G C -0.066 174.859 174.900 0.041 0.000 1.150 122 G CA 0.908 46.011 45.100 0.005 0.000 0.776 122 G HN -0.097 8.185 8.290 -0.013 0.000 0.542 123 A N 1.441 124.315 122.820 0.090 0.000 1.940 123 A HA -0.274 4.129 4.320 0.139 0.000 0.219 123 A C 0.504 178.290 177.584 0.337 0.000 1.176 123 A CA 1.815 53.984 52.037 0.220 0.000 0.631 123 A CB 0.029 19.229 19.000 0.333 0.000 0.814 123 A HN -0.533 7.560 8.150 0.072 0.100 0.446 124 A N -2.774 120.087 122.820 0.069 0.000 2.981 124 A HA -0.087 4.109 4.320 -0.206 0.000 0.280 124 A C -0.661 176.900 177.584 -0.039 0.000 1.743 124 A CA -0.535 51.387 52.037 -0.192 0.000 1.430 124 A CB -1.337 17.370 19.000 -0.488 0.000 1.085 124 A HN -0.639 7.498 8.150 -0.004 0.010 0.597 125 D N 2.393 122.825 120.400 0.055 0.000 2.312 125 D HA -0.164 4.488 4.640 0.021 0.000 0.211 125 D C 1.034 177.373 176.300 0.066 0.000 0.964 125 D CA 0.494 54.522 54.000 0.046 0.000 0.877 125 D CB 0.438 41.273 40.800 0.057 0.000 0.924 125 D HN -0.222 8.189 8.370 0.131 0.037 0.515 126 G N -2.292 106.556 108.800 0.080 0.000 2.213 126 G HA2 -0.386 3.865 3.960 0.106 0.000 0.226 126 G HA3 -0.386 3.670 3.960 0.161 0.000 0.226 126 G C 0.640 175.667 174.900 0.212 0.000 0.992 126 G CA 0.216 45.401 45.100 0.142 0.000 0.632 126 G HN -0.360 7.925 8.290 0.057 0.040 0.511 127 S N 2.113 117.913 115.700 0.166 0.000 2.355 127 S HA -0.291 4.161 4.470 -0.031 0.000 0.210 127 S C 0.449 174.905 174.600 -0.241 0.000 1.035 127 S CA 3.372 61.578 58.200 0.011 0.000 1.011 127 S CB 0.511 63.716 63.200 0.008 0.000 1.000 127 S HN -0.251 8.324 8.310 0.141 -0.180 0.423 128 R N -5.260 115.043 120.500 -0.327 0.000 2.446 128 R HA 0.175 3.366 4.340 -1.916 0.000 0.254 128 R C -1.211 174.863 176.300 -0.376 0.000 0.918 128 R CA -0.820 54.803 56.100 -0.795 0.000 1.069 128 R CB 1.205 31.247 30.300 -0.430 0.000 1.194 128 R HN -0.602 7.581 8.270 -0.145 0.000 0.534 129 F N 1.750 121.563 119.950 -0.229 0.000 2.411 129 F HA 0.702 5.410 4.527 -0.092 -0.237 0.352 129 F C -2.067 173.702 175.800 -0.050 0.000 1.123 129 F CA -3.192 54.745 58.000 -0.105 0.000 1.044 129 F CB 1.972 40.918 39.000 -0.089 0.000 1.135 129 F HN -0.807 7.529 8.300 0.061 0.000 0.461 130 Q N 7.097 126.870 119.800 -0.046 0.000 2.330 130 Q HA 0.366 4.544 4.340 -0.269 0.000 0.269 130 Q C -2.330 173.343 176.000 -0.545 0.000 1.022 130 Q CA -2.136 53.475 55.803 -0.321 0.000 0.796 130 Q CB 3.627 32.166 28.738 -0.331 0.000 1.271 130 Q HN 0.510 8.919 8.270 0.231 0.000 0.450 131 V N 5.264 124.897 119.914 -0.468 0.000 2.293 131 V HA 0.410 4.555 4.120 -0.295 -0.202 0.275 131 V C -0.678 175.450 176.094 0.057 0.000 1.021 131 V CA -0.991 61.132 62.300 -0.295 0.000 0.815 131 V CB 0.104 31.720 31.823 -0.345 0.000 1.025 131 V HN 0.302 8.278 8.190 -0.356 0.000 0.448 132 W N 7.554 128.848 121.300 -0.010 0.000 2.449 132 W HA 0.185 4.861 4.660 0.026 0.000 0.331 132 W C -1.385 175.202 176.519 0.113 0.000 1.119 132 W CA -2.709 54.660 57.345 0.040 0.000 1.240 132 W CB 1.983 31.466 29.460 0.037 0.000 1.251 132 W HN 0.743 8.926 8.180 0.004 0.000 0.576 133 D N 0.182 120.774 120.400 0.321 0.000 2.317 133 D HA 0.465 5.531 4.640 0.250 -0.276 0.234 133 D C -1.138 175.277 176.300 0.191 0.000 1.112 133 D CA -1.410 52.719 54.000 0.215 0.000 0.840 133 D CB 1.082 41.955 40.800 0.121 0.000 1.078 133 D HN 0.003 8.532 8.370 0.265 0.000 0.486 134 Y N 0.104 120.435 120.300 0.051 0.000 2.328 134 Y HA 0.336 4.891 4.550 0.010 0.000 0.336 134 Y C -2.372 173.511 175.900 -0.028 0.000 0.960 134 Y CA -1.854 56.255 58.100 0.015 0.000 1.134 134 Y CB 1.849 40.330 38.460 0.036 0.000 1.166 134 Y HN -0.373 8.023 8.280 0.193 0.000 0.464 135 A N 6.343 129.106 122.820 -0.095 0.000 2.621 135 A HA 0.112 4.244 4.320 -0.312 0.000 0.329 135 A C -0.169 177.374 177.584 -0.069 0.000 1.458 135 A CA -1.314 50.624 52.037 -0.166 0.000 1.052 135 A CB -0.580 18.362 19.000 -0.097 0.000 1.142 135 A HN 0.567 8.730 8.150 0.020 0.000 0.523 136 E N 3.236 123.372 120.200 -0.105 0.000 3.361 136 E HA -0.516 3.874 4.350 0.067 0.000 0.443 136 E C 1.251 177.926 176.600 0.125 0.000 1.573 136 E CA 2.603 59.022 56.400 0.031 0.000 1.190 136 E CB -1.422 28.269 29.700 -0.015 0.000 1.374 136 E HN 0.109 8.276 8.360 -0.322 0.000 0.442 137 G N -1.252 107.585 108.800 0.062 0.000 2.653 137 G HA2 -0.180 3.812 3.960 0.053 0.000 0.212 137 G HA3 -0.180 3.798 3.960 0.030 0.000 0.212 137 G C -0.103 174.838 174.900 0.069 0.000 1.138 137 G CA 1.141 46.273 45.100 0.054 0.000 0.782 137 G HN 0.340 8.647 8.290 0.029 0.000 0.535 138 E N -1.487 118.782 120.200 0.114 0.000 2.479 138 E HA 0.069 4.457 4.350 0.064 0.000 0.193 138 E C 0.998 177.701 176.600 0.171 0.000 1.049 138 E CA -0.088 56.383 56.400 0.117 0.000 0.870 138 E CB -0.030 29.730 29.700 0.100 0.000 0.944 138 E HN -0.580 7.619 8.360 0.131 0.239 0.492 139 V N 0.631 120.671 119.914 0.209 0.000 2.407 139 V HA -0.456 3.538 4.120 -0.210 0.000 0.248 139 V C 0.399 176.442 176.094 -0.085 0.000 1.055 139 V CA 4.519 66.782 62.300 -0.062 0.000 1.049 139 V CB 0.299 31.996 31.823 -0.209 0.000 0.662 139 V HN -0.194 8.083 8.190 0.251 0.063 0.455 140 E N -2.651 117.533 120.200 -0.028 0.000 2.106 140 E HA -0.344 3.963 4.350 -0.072 0.000 0.192 140 E C 1.917 178.508 176.600 -0.015 0.000 0.984 140 E CA 3.135 59.512 56.400 -0.038 0.000 0.806 140 E CB -1.026 28.660 29.700 -0.023 0.000 0.750 140 E HN 0.132 8.481 8.360 0.008 0.016 0.458 141 T N 2.587 117.145 114.554 0.007 0.000 2.746 141 T HA -0.304 4.047 4.350 0.002 0.000 0.267 141 T C 2.043 176.757 174.700 0.022 0.000 1.039 141 T CA 3.868 65.971 62.100 0.006 0.000 1.142 141 T CB -0.472 68.394 68.868 -0.003 0.000 0.866 141 T HN -0.191 7.974 8.240 0.018 0.085 0.444 142 M N 1.419 121.055 119.600 0.060 0.000 2.175 142 M HA -0.240 4.318 4.480 0.131 0.000 0.264 142 M C 2.084 178.547 176.300 0.271 0.000 1.063 142 M CA 3.256 58.668 55.300 0.187 0.000 1.119 142 M CB -0.288 32.454 32.600 0.237 0.000 1.377 142 M HN -0.283 8.039 8.290 0.053 0.000 0.415 143 L N -0.447 120.821 121.223 0.076 0.000 2.109 143 L HA -0.384 3.985 4.340 0.047 0.000 0.207 143 L C 1.662 178.528 176.870 -0.006 0.000 1.086 143 L CA 3.603 58.432 54.840 -0.019 0.000 0.760 143 L CB -0.655 41.291 42.059 -0.187 0.000 0.910 143 L HN -0.221 7.934 8.230 0.005 0.079 0.437 144 D N -0.734 119.684 120.400 0.029 0.000 2.149 144 D HA -0.240 4.430 4.640 0.050 0.000 0.201 144 D C 2.841 179.227 176.300 0.144 0.000 0.972 144 D CA 4.207 58.245 54.000 0.064 0.000 0.835 144 D CB 0.009 40.834 40.800 0.041 0.000 0.966 144 D HN 0.062 8.444 8.370 0.020 0.000 0.476 145 R N -0.945 119.651 120.500 0.160 0.000 2.115 145 R HA -0.218 4.189 4.340 0.111 0.000 0.226 145 R C 2.321 178.873 176.300 0.420 0.000 1.100 145 R CA 3.052 59.251 56.100 0.166 0.000 0.980 145 R CB 0.250 30.512 30.300 -0.063 0.000 0.875 145 R HN -0.082 8.268 8.270 0.133 0.000 0.445 146 Y N 1.657 122.264 120.300 0.512 0.000 2.200 146 Y HA -0.324 4.594 4.550 0.614 0.000 0.290 146 Y C 1.701 177.879 175.900 0.464 0.000 1.137 146 Y CA 3.141 61.544 58.100 0.505 0.000 1.163 146 Y CB 0.020 38.651 38.460 0.284 0.000 0.988 146 Y HN -0.210 8.458 8.280 0.647 0.000 0.518 147 F N -2.401 117.483 119.950 -0.109 0.000 2.293 147 F HA -0.147 4.050 4.527 -0.551 0.000 0.297 147 F C 2.133 177.935 175.800 0.005 0.000 1.089 147 F CA 0.697 58.501 58.000 -0.326 0.000 1.377 147 F CB -0.227 38.434 39.000 -0.564 0.000 1.051 147 F HN -0.263 8.241 8.300 0.340 0.000 0.511 148 E N 1.038 121.391 120.200 0.255 0.000 2.107 148 E HA -0.288 4.193 4.350 0.218 0.000 0.191 148 E C 1.894 178.573 176.600 0.131 0.000 0.982 148 E CA 2.950 59.465 56.400 0.191 0.000 0.809 148 E CB 0.045 29.832 29.700 0.145 0.000 0.756 148 E HN -0.136 8.380 8.360 0.260 0.000 0.459 149 A N -1.292 121.608 122.820 0.134 0.000 2.014 149 A HA -0.139 4.202 4.320 0.035 0.000 0.218 149 A C 2.258 179.832 177.584 -0.015 0.000 1.163 149 A CA 2.591 54.667 52.037 0.065 0.000 0.652 149 A CB -0.670 18.415 19.000 0.140 0.000 0.808 149 A HN 0.192 8.346 8.150 0.192 0.111 0.449 150 Y N -0.494 119.748 120.300 -0.097 0.000 2.286 150 Y HA -0.202 4.232 4.550 -0.193 0.000 0.293 150 Y C 1.924 177.739 175.900 -0.141 0.000 1.124 150 Y CA 2.459 60.447 58.100 -0.186 0.000 1.178 150 Y CB 0.460 38.712 38.460 -0.347 0.000 1.010 150 Y HN -0.629 7.594 8.280 0.114 0.125 0.536 151 L N -1.608 119.691 121.223 0.127 0.000 2.109 151 L HA -0.224 4.097 4.340 -0.031 0.000 0.207 151 L C 1.441 178.342 176.870 0.052 0.000 1.086 151 L CA 2.974 57.843 54.840 0.047 0.000 0.760 151 L CB 0.161 42.251 42.059 0.052 0.000 0.910 151 L HN -0.425 7.903 8.230 0.163 0.000 0.437 152 V N -1.226 118.708 119.914 0.032 0.000 2.453 152 V HA -0.364 3.766 4.120 0.018 0.000 0.247 152 V C 0.692 176.752 176.094 -0.056 0.000 1.048 152 V CA 2.492 64.792 62.300 -0.000 0.000 1.049 152 V CB 0.415 32.231 31.823 -0.011 0.000 0.672 152 V HN -0.428 7.787 8.190 0.043 0.000 0.457 153 E N -0.873 119.253 120.200 -0.123 0.000 2.170 153 E HA -0.173 3.985 4.350 -0.321 0.000 0.191 153 E C 0.331 176.668 176.600 -0.438 0.000 0.981 153 E CA 0.686 56.896 56.400 -0.318 0.000 0.830 153 E CB 0.707 30.200 29.700 -0.345 0.000 0.775 153 E HN -0.417 7.891 8.360 -0.087 0.000 0.470 154 H N -3.905 115.019 119.070 -0.243 0.000 3.047 154 H HA -0.378 4.223 4.556 -0.000 -0.046 0.263 154 H C -1.686 173.642 175.328 0.001 0.000 1.168 154 H CA 1.558 57.543 56.048 -0.105 0.000 1.152 154 H CB -1.941 27.774 29.762 -0.077 0.000 1.278 154 H HN -0.052 8.106 8.280 -0.033 0.102 0.339 155 H N -5.992 113.218 119.070 0.234 0.000 2.883 155 H HA 0.068 4.806 4.556 0.303 0.000 0.266 155 H C -2.594 172.853 175.328 0.198 0.000 1.446 155 H CA -0.810 55.394 56.048 0.260 0.000 1.179 155 H CB 0.964 30.879 29.762 0.256 0.000 1.806 155 H HN -0.783 7.361 8.280 -0.142 0.051 0.467 156 H N 0.556 119.851 119.070 0.374 0.000 2.340 156 H HA 0.455 5.075 4.556 0.105 0.000 0.233 156 H C -2.059 173.364 175.328 0.157 0.000 1.435 156 H CA -0.190 55.963 56.048 0.175 0.000 1.389 156 H CB -0.134 29.677 29.762 0.082 0.000 1.491 156 H HN 0.291 8.897 8.280 0.545 0.000 0.518 157 H N 1.942 121.229 119.070 0.362 0.000 2.594 157 H HA 0.068 4.610 4.556 -0.024 0.000 0.274 157 H C -0.332 174.967 175.328 -0.047 0.000 0.982 157 H CA 0.922 57.005 56.048 0.059 0.000 1.228 157 H CB 1.695 31.382 29.762 -0.125 0.000 1.447 157 H HN 0.206 8.937 8.280 0.751 0.000 0.485 158 H N -0.458 118.724 119.070 0.187 0.000 2.897 158 H HA -0.095 4.499 4.556 0.063 0.000 0.347 158 H C 0.409 175.745 175.328 0.012 0.000 1.068 158 H CA 1.570 57.672 56.048 0.090 0.000 1.426 158 H CB 0.446 30.295 29.762 0.145 0.000 1.410 158 H HN 0.096 8.804 8.280 0.713 0.000 0.597 159 H N 0.000 119.201 119.070 0.218 0.000 2.539 159 H HA 0.000 4.870 4.556 0.146 -0.227 0.296 159 H CA 0.000 56.142 56.048 0.156 0.000 1.023 159 H CB 0.000 29.816 29.762 0.090 0.000 1.292 159 H HN 0.000 8.388 8.280 0.180 0.000 0.496