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 1a23_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHCYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEKK 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 A HA 0.000 4.252 4.320 -0.113 0.000 0.244 1 A C 0.000 177.485 177.584 -0.164 0.000 1.274 1 A CA 0.000 51.979 52.037 -0.096 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 Q N 4.089 123.697 119.800 -0.319 0.000 2.607 2 Q HA 0.176 4.242 4.340 -0.457 0.000 0.247 2 Q C -1.786 173.586 176.000 -1.047 0.000 1.033 2 Q CA -0.507 54.877 55.803 -0.698 0.000 0.769 2 Q CB 0.975 29.213 28.738 -0.835 0.000 1.169 2 Q HN 0.306 8.401 8.270 -0.292 0.000 0.508 3 Y N -1.388 118.959 120.300 0.078 0.000 2.730 3 Y HA -0.260 4.437 4.550 0.246 0.000 0.030 3 Y C -1.442 174.602 175.900 0.239 0.000 1.974 3 Y CA -0.062 58.168 58.100 0.217 0.000 1.257 3 Y CB -1.499 37.090 38.460 0.215 0.000 1.924 3 Y HN -0.023 8.221 8.280 -0.060 0.000 0.282 4 E N 2.289 122.662 120.200 0.287 0.000 3.846 4 E HA 0.021 4.475 4.350 0.173 0.000 0.216 4 E C -1.156 175.494 176.600 0.083 0.000 1.092 4 E CA -0.802 55.692 56.400 0.157 0.000 1.370 4 E CB 0.521 30.266 29.700 0.076 0.000 1.227 4 E HN 0.051 8.574 8.360 0.271 0.000 0.442 5 D N -0.940 119.474 120.400 0.023 0.000 4.028 5 D HA -0.423 3.975 4.640 -0.637 -0.141 0.233 5 D C 0.009 176.222 176.300 -0.144 0.000 1.080 5 D CA 0.916 54.776 54.000 -0.234 0.000 1.181 5 D CB -0.432 40.305 40.800 -0.104 0.000 0.815 5 D HN -0.046 8.447 8.370 0.204 0.000 0.401 6 G N -0.197 108.504 108.800 -0.165 0.000 2.253 6 G HA2 -0.409 3.509 3.960 -0.071 0.000 0.209 6 G HA3 -0.409 3.524 3.960 -0.046 0.000 0.209 6 G C -0.294 174.615 174.900 0.016 0.000 0.997 6 G CA 0.077 45.141 45.100 -0.060 0.000 0.640 6 G HN 0.141 8.149 8.290 -0.292 0.107 0.496 7 K N 0.045 120.486 120.400 0.069 0.000 1.991 7 K HA -0.139 4.228 4.320 0.078 0.000 0.208 7 K C 0.237 176.925 176.600 0.147 0.000 1.038 7 K CA 1.734 58.087 56.287 0.111 0.000 0.943 7 K CB 0.173 32.754 32.500 0.135 0.000 0.736 7 K HN 0.035 8.260 8.250 0.071 0.067 0.440 8 Q N -6.559 113.395 119.800 0.256 0.000 2.392 8 Q HA 0.025 4.439 4.340 0.124 0.000 0.219 8 Q C -1.337 174.816 176.000 0.255 0.000 0.895 8 Q CA 0.703 56.639 55.803 0.222 0.000 0.929 8 Q CB 1.378 30.276 28.738 0.266 0.000 1.077 8 Q HN -0.032 8.453 8.270 0.358 0.000 0.532 9 Y N -7.299 113.022 120.300 0.035 0.000 2.323 9 Y HA 0.903 5.617 4.550 -0.003 -0.167 0.322 9 Y C -1.445 174.508 175.900 0.088 0.000 1.133 9 Y CA -3.154 54.965 58.100 0.032 0.000 1.093 9 Y CB 1.372 39.837 38.460 0.008 0.000 1.203 9 Y HN -0.645 7.896 8.280 0.434 0.000 0.427 10 T N 4.073 118.566 114.554 -0.101 0.000 2.944 10 T HA 0.249 4.478 4.350 -0.294 -0.056 0.284 10 T C -1.271 173.324 174.700 -0.177 0.000 1.010 10 T CA -2.664 59.327 62.100 -0.182 0.000 1.025 10 T CB 2.688 71.507 68.868 -0.080 0.000 1.079 10 T HN 0.117 8.367 8.240 0.017 0.000 0.516 11 T N 4.964 119.375 114.554 -0.239 0.000 2.875 11 T HA 0.312 4.490 4.350 -0.489 -0.122 0.284 11 T C -0.109 174.465 174.700 -0.210 0.000 0.995 11 T CA -0.133 61.755 62.100 -0.353 0.000 1.060 11 T CB 0.976 69.591 68.868 -0.422 0.000 0.967 11 T HN 0.025 8.136 8.240 -0.214 0.000 0.476 12 L N 4.840 125.940 121.223 -0.206 0.000 2.418 12 L HA 0.142 4.430 4.340 -0.087 0.000 0.265 12 L C 0.926 177.713 176.870 -0.139 0.000 1.143 12 L CA -0.202 54.560 54.840 -0.130 0.000 0.809 12 L CB 0.290 42.272 42.059 -0.128 0.000 1.124 12 L HN -0.410 7.646 8.230 -0.290 0.000 0.456 13 E N 0.848 120.983 120.200 -0.110 0.000 2.299 13 E HA -0.072 4.223 4.350 -0.092 0.000 0.193 13 E C -0.678 175.866 176.600 -0.093 0.000 0.998 13 E CA 1.356 57.700 56.400 -0.093 0.000 0.851 13 E CB 0.285 29.940 29.700 -0.076 0.000 0.795 13 E HN 0.294 8.593 8.360 -0.102 0.000 0.492 14 K N -0.533 119.800 120.400 -0.110 0.000 2.572 14 K HA 0.476 4.745 4.320 -0.085 0.000 0.244 14 K C -2.537 173.992 176.600 -0.119 0.000 0.965 14 K CA -2.822 53.401 56.287 -0.106 0.000 0.943 14 K CB 0.872 33.305 32.500 -0.112 0.000 1.154 14 K HN -0.399 7.740 8.250 -0.126 0.035 0.447 15 P HA 0.295 4.799 4.420 -0.090 -0.139 0.276 15 P C -1.053 176.207 177.300 -0.066 0.000 1.244 15 P CA -1.510 61.544 63.100 -0.076 0.000 0.801 15 P CB 0.875 32.547 31.700 -0.047 0.000 1.006 16 V N 2.486 122.367 119.914 -0.055 0.000 2.304 16 V HA 0.091 4.181 4.120 -0.049 0.000 0.278 16 V C -0.914 175.167 176.094 -0.021 0.000 1.018 16 V CA -1.927 60.344 62.300 -0.048 0.000 0.814 16 V CB 1.026 32.808 31.823 -0.068 0.000 1.021 16 V HN 0.562 8.600 8.190 -0.043 0.125 0.440 17 A N 9.013 131.824 122.820 -0.016 0.000 2.524 17 A HA -0.051 4.271 4.320 0.003 0.000 0.250 17 A C 0.864 178.445 177.584 -0.004 0.000 1.078 17 A CA 1.617 53.651 52.037 -0.004 0.000 0.761 17 A CB -0.084 18.914 19.000 -0.004 0.000 1.012 17 A HN 0.531 8.669 8.150 -0.021 0.000 0.500 18 G N 2.918 111.719 108.800 0.002 0.000 2.217 18 G HA2 -0.366 3.598 3.960 0.006 0.000 0.246 18 G HA3 -0.366 3.595 3.960 0.000 0.000 0.246 18 G C -0.215 174.683 174.900 -0.002 0.000 0.990 18 G CA -0.547 44.554 45.100 0.002 0.000 0.627 18 G HN 0.320 8.614 8.290 0.007 0.000 0.522 19 A N 3.799 126.615 122.820 -0.006 0.000 2.577 19 A HA -0.027 4.275 4.320 -0.030 0.000 0.233 19 A C -1.671 175.914 177.584 0.002 0.000 1.076 19 A CA -0.498 51.533 52.037 -0.010 0.000 0.767 19 A CB -0.566 18.435 19.000 0.002 0.000 1.017 19 A HN -0.106 7.836 8.150 -0.005 0.205 0.511 20 P HA 0.096 4.521 4.420 0.009 0.000 0.279 20 P C 0.303 177.616 177.300 0.022 0.000 1.239 20 P CA -0.572 62.532 63.100 0.006 0.000 0.789 20 P CB 1.229 32.924 31.700 -0.009 0.000 0.933 21 Q N 0.085 119.893 119.800 0.014 0.000 2.308 21 Q HA -0.254 4.149 4.340 0.004 -0.060 0.209 21 Q C -0.433 175.567 176.000 -0.001 0.000 0.985 21 Q CA 2.974 58.778 55.803 0.001 0.000 0.881 21 Q CB 0.255 28.984 28.738 -0.015 0.000 0.917 21 Q HN 0.454 8.731 8.270 0.012 0.000 0.443 22 V N -2.283 117.639 119.914 0.013 0.000 2.763 22 V HA 0.131 4.323 4.120 0.007 -0.068 0.257 22 V C -2.311 173.794 176.094 0.019 0.000 0.906 22 V CA -0.969 61.338 62.300 0.012 0.000 0.894 22 V CB -0.158 31.667 31.823 0.005 0.000 1.052 22 V HN -0.263 7.883 8.190 0.018 0.055 0.491 23 L N 7.010 128.251 121.223 0.030 0.000 2.385 23 L HA 0.095 4.474 4.340 -0.081 -0.088 0.281 23 L C -1.603 175.202 176.870 -0.108 0.000 1.106 23 L CA -0.081 54.733 54.840 -0.042 0.000 0.856 23 L CB 0.204 42.297 42.059 0.056 0.000 1.186 23 L HN 1.206 9.363 8.230 0.079 0.121 0.453 24 E N 7.121 127.241 120.200 -0.133 0.000 2.175 24 E HA 0.347 4.784 4.350 -0.026 -0.102 0.278 24 E C -1.706 174.796 176.600 -0.163 0.000 0.969 24 E CA -0.966 55.391 56.400 -0.072 0.000 0.796 24 E CB 2.939 32.645 29.700 0.009 0.000 1.104 24 E HN 1.186 9.372 8.360 -0.083 0.124 0.395 25 F N 4.770 124.801 119.950 0.136 0.000 2.427 25 F HA 0.684 5.508 4.527 0.194 -0.181 0.348 25 F C -1.118 174.796 175.800 0.190 0.000 1.125 25 F CA -1.724 56.368 58.000 0.154 0.000 0.989 25 F CB 2.254 41.306 39.000 0.088 0.000 1.165 25 F HN 0.828 9.226 8.300 0.162 0.000 0.442 26 F N 1.535 121.496 119.950 0.019 0.000 2.650 26 F HA 0.526 5.020 4.527 -0.056 0.000 0.310 26 F C -3.038 172.605 175.800 -0.262 0.000 1.112 26 F CA -1.770 56.179 58.000 -0.085 0.000 0.986 26 F CB 2.971 41.944 39.000 -0.044 0.000 1.285 26 F HN 0.386 8.901 8.300 0.357 0.000 0.440 27 S N -0.268 115.134 115.700 -0.497 0.000 2.689 27 S HA 0.409 4.082 4.470 -1.329 0.000 0.306 27 S C -0.076 174.467 174.600 -0.094 0.000 1.104 27 S CA -2.123 55.683 58.200 -0.657 0.000 0.973 27 S CB 3.309 66.263 63.200 -0.409 0.000 1.121 27 S HN -0.298 7.915 8.310 -0.162 0.000 0.523 28 F N 0.083 120.046 119.950 0.020 0.000 2.871 28 F HA 0.271 4.465 4.527 -0.554 0.000 0.317 28 F C -0.914 174.816 175.800 -0.117 0.000 1.193 28 F CA -2.937 54.949 58.000 -0.189 0.000 1.311 28 F CB -1.837 37.142 39.000 -0.034 0.000 1.380 28 F HN 0.282 8.654 8.300 0.120 0.000 0.557 29 F N -2.956 117.001 119.950 0.012 0.000 3.083 29 F HA 0.079 4.614 4.527 0.014 0.000 0.355 29 F C -0.472 175.304 175.800 -0.041 0.000 1.194 29 F CA 0.038 58.030 58.000 -0.014 0.000 1.027 29 F CB 2.708 41.681 39.000 -0.045 0.000 1.386 29 F HN -0.408 7.917 8.300 0.204 0.096 0.513 30 C N 0.873 120.231 119.300 0.098 0.000 2.486 30 C HA 0.470 4.971 4.460 0.069 0.000 0.348 30 C C -1.246 173.777 174.990 0.055 0.000 1.203 30 C CA -3.491 55.572 59.018 0.073 0.000 1.911 30 C CB 2.058 29.843 27.740 0.075 0.000 2.340 30 C HN -0.571 7.704 8.230 0.076 0.000 0.511 31 P HA 0.003 4.397 4.420 -0.043 0.000 0.221 31 P C 0.729 177.998 177.300 -0.052 0.000 1.155 31 P CA 2.179 65.258 63.100 -0.035 0.000 0.812 31 P CB 0.325 31.973 31.700 -0.086 0.000 0.801 32 H N -1.385 117.699 119.070 0.023 0.000 2.395 32 H HA -0.144 4.478 4.556 0.110 0.000 0.299 32 H C 1.622 177.026 175.328 0.128 0.000 1.070 32 H CA 4.038 60.117 56.048 0.052 0.000 1.356 32 H CB -0.510 29.184 29.762 -0.114 0.000 1.401 32 H HN 0.134 8.548 8.280 0.222 0.000 0.524 33 C N -1.135 118.285 119.300 0.199 0.000 2.294 33 C HA -0.532 4.104 4.460 0.293 0.000 0.265 33 C C 1.289 176.418 174.990 0.232 0.000 1.115 33 C CA 3.403 62.543 59.018 0.204 0.000 1.809 33 C CB -0.738 27.038 27.740 0.060 0.000 2.010 33 C HN -0.216 8.113 8.230 0.164 0.000 0.425 34 Y N -0.343 119.982 120.300 0.042 0.000 2.109 34 Y HA -0.486 4.176 4.550 0.187 0.000 0.285 34 Y C 1.649 177.638 175.900 0.149 0.000 1.131 34 Y CA 3.668 61.832 58.100 0.107 0.000 1.121 34 Y CB 0.017 38.509 38.460 0.053 0.000 0.987 34 Y HN -0.670 7.749 8.280 0.231 0.000 0.495 35 Q N -1.987 118.080 119.800 0.446 0.000 2.368 35 Q HA -0.440 4.088 4.340 0.313 0.000 0.210 35 Q C 2.607 178.737 176.000 0.215 0.000 0.982 35 Q CA 2.939 58.910 55.803 0.280 0.000 0.884 35 Q CB -0.303 28.507 28.738 0.120 0.000 0.933 35 Q HN -0.563 7.943 8.270 0.393 0.000 0.460 36 F N 0.037 120.026 119.950 0.065 0.000 2.262 36 F HA -0.154 4.359 4.527 -0.023 0.000 0.292 36 F C 0.917 176.721 175.800 0.006 0.000 1.081 36 F CA 3.234 61.246 58.000 0.019 0.000 1.355 36 F CB 1.181 40.211 39.000 0.050 0.000 1.069 36 F HN 0.708 9.018 8.300 0.431 0.248 0.506 37 E N -3.702 116.612 120.200 0.190 0.000 2.501 37 E HA 0.086 4.463 4.350 0.046 0.000 0.201 37 E C 0.340 176.959 176.600 0.032 0.000 1.016 37 E CA 0.323 56.789 56.400 0.110 0.000 0.920 37 E CB 0.885 30.729 29.700 0.240 0.000 1.023 37 E HN -0.512 8.000 8.360 0.252 0.000 0.474 38 E N -2.620 117.553 120.200 -0.045 0.000 2.571 38 E HA 0.058 4.343 4.350 -0.108 0.000 0.204 38 E C -0.027 176.597 176.600 0.039 0.000 0.851 38 E CA 0.995 57.282 56.400 -0.188 0.000 1.358 38 E CB 3.005 32.116 29.700 -0.981 0.000 1.327 38 E HN 0.213 8.516 8.360 -0.002 0.056 0.665 39 V N -1.026 118.896 119.914 0.014 0.000 2.784 39 V HA -0.029 4.011 4.120 -0.135 0.000 0.231 39 V C 1.600 177.461 176.094 -0.388 0.000 1.128 39 V CA 1.095 63.330 62.300 -0.108 0.000 1.178 39 V CB 0.823 32.666 31.823 0.034 0.000 0.943 39 V HN -0.615 7.589 8.190 0.023 0.000 0.500 40 L N -3.100 117.997 121.223 -0.210 0.000 2.261 40 L HA -0.315 3.866 4.340 -0.265 0.000 0.216 40 L C 0.012 176.751 176.870 -0.219 0.000 1.114 40 L CA 1.430 56.117 54.840 -0.255 0.000 0.777 40 L CB -0.062 41.850 42.059 -0.246 0.000 0.910 40 L HN -0.367 7.806 8.230 -0.095 0.000 0.440 41 H N -7.080 111.888 119.070 -0.171 0.000 3.010 41 H HA -0.318 4.151 4.556 -0.145 0.000 0.272 41 H C 1.160 176.338 175.328 -0.250 0.000 1.151 41 H CA 0.653 56.601 56.048 -0.167 0.000 1.159 41 H CB -3.267 26.429 29.762 -0.110 0.000 1.295 41 H HN -0.114 8.153 8.280 0.048 0.042 0.344 42 I N -1.357 119.017 120.570 -0.326 0.000 2.530 42 I HA -0.496 3.439 4.170 -0.393 0.000 0.257 42 I C 1.485 177.345 176.117 -0.428 0.000 1.179 42 I CA 3.052 64.014 61.300 -0.562 0.000 1.440 42 I CB -0.614 36.658 38.000 -1.213 0.000 1.087 42 I HN -0.130 7.798 8.210 -0.382 0.052 0.440 43 S N 1.032 116.555 115.700 -0.294 0.000 2.371 43 S HA -0.211 4.194 4.470 -0.108 0.000 0.221 43 S C 1.566 176.117 174.600 -0.081 0.000 1.036 43 S CA 3.568 61.686 58.200 -0.137 0.000 0.965 43 S CB 0.014 63.156 63.200 -0.096 0.000 0.845 43 S HN -0.672 7.426 8.310 -0.279 0.044 0.475 44 D N 0.655 121.002 120.400 -0.088 0.000 2.234 44 D HA -0.183 4.422 4.640 -0.059 0.000 0.205 44 D C 1.565 177.833 176.300 -0.054 0.000 0.962 44 D CA 3.293 57.245 54.000 -0.080 0.000 0.855 44 D CB -0.462 40.247 40.800 -0.151 0.000 0.951 44 D HN 0.110 8.420 8.370 -0.099 0.000 0.500 45 N N -0.687 117.985 118.700 -0.046 0.000 2.142 45 N HA -0.196 4.539 4.740 -0.008 0.000 0.186 45 N C 2.135 177.639 175.510 -0.010 0.000 1.023 45 N CA 3.061 56.099 53.050 -0.020 0.000 0.852 45 N CB 0.670 39.143 38.487 -0.022 0.000 0.998 45 N HN 0.393 8.603 8.380 -0.061 0.133 0.424 46 V N -3.085 116.822 119.914 -0.011 0.000 2.427 46 V HA -0.246 3.904 4.120 0.050 0.000 0.248 46 V C 1.760 177.869 176.094 0.024 0.000 1.051 46 V CA 2.547 64.869 62.300 0.036 0.000 1.048 46 V CB -0.836 31.044 31.823 0.095 0.000 0.666 46 V HN -0.736 7.426 8.190 -0.047 0.000 0.456 47 K N 0.155 120.561 120.400 0.009 0.000 2.103 47 K HA -0.396 3.933 4.320 0.016 0.000 0.207 47 K C 2.349 178.952 176.600 0.005 0.000 1.048 47 K CA 3.614 59.906 56.287 0.008 0.000 0.930 47 K CB -0.775 31.725 32.500 -0.000 0.000 0.716 47 K HN -0.779 7.456 8.250 -0.002 0.013 0.444 48 K N -3.228 117.173 120.400 0.001 0.000 2.113 48 K HA -0.245 4.074 4.320 -0.001 0.000 0.208 48 K C 0.823 177.427 176.600 0.007 0.000 1.047 48 K CA 2.309 58.597 56.287 0.002 0.000 0.928 48 K CB -0.079 32.422 32.500 0.002 0.000 0.716 48 K HN -0.730 7.505 8.250 -0.003 0.013 0.446 49 K N -2.707 117.700 120.400 0.012 0.000 2.675 49 K HA 0.068 4.395 4.320 0.011 0.000 0.213 49 K C -1.131 175.475 176.600 0.010 0.000 1.074 49 K CA -1.085 55.210 56.287 0.013 0.000 1.172 49 K CB -0.011 32.501 32.500 0.020 0.000 0.927 49 K HN -0.523 7.610 8.250 0.014 0.125 0.471 50 L N 1.408 122.636 121.223 0.009 0.000 2.321 50 L HA 0.336 4.677 4.340 0.001 0.000 0.272 50 L C -2.289 174.584 176.870 0.004 0.000 1.050 50 L CA -2.755 52.088 54.840 0.006 0.000 0.893 50 L CB 0.326 42.392 42.059 0.012 0.000 1.272 50 L HN -0.622 7.454 8.230 0.009 0.159 0.435 51 P HA 0.168 4.590 4.420 0.003 0.000 0.278 51 P C -0.462 176.839 177.300 0.001 0.000 1.238 51 P CA -1.043 62.058 63.100 0.001 0.000 0.794 51 P CB 0.929 32.629 31.700 -0.000 0.000 0.955 52 E N 2.391 122.593 120.200 0.003 0.000 2.820 52 E HA -0.379 3.975 4.350 0.007 0.000 0.251 52 E C 0.401 177.002 176.600 0.002 0.000 0.944 52 E CA 1.925 58.328 56.400 0.004 0.000 0.955 52 E CB -0.110 29.593 29.700 0.005 0.000 0.904 52 E HN 0.311 8.673 8.360 0.004 0.000 0.513 53 G N 3.628 112.429 108.800 0.003 0.000 2.421 53 G HA2 -0.271 3.690 3.960 0.002 0.000 0.188 53 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.188 53 G C -0.816 174.081 174.900 -0.005 0.000 1.001 53 G CA -0.461 44.638 45.100 -0.001 0.000 0.693 53 G HN 0.318 8.612 8.290 0.006 0.000 0.479 54 V N 2.506 122.417 119.914 -0.005 0.000 2.304 54 V HA 0.043 4.334 4.120 -0.018 -0.182 0.262 54 V C -0.608 175.490 176.094 0.006 0.000 1.061 54 V CA -1.390 60.904 62.300 -0.010 0.000 0.872 54 V CB -0.878 30.935 31.823 -0.017 0.000 1.077 54 V HN -0.484 7.705 8.190 -0.002 0.000 0.480 55 K N 8.192 128.599 120.400 0.011 0.000 2.228 55 K HA 0.010 4.350 4.320 0.034 0.000 0.284 55 K C -1.719 174.902 176.600 0.035 0.000 1.088 55 K CA -0.952 55.352 56.287 0.028 0.000 0.941 55 K CB -0.334 32.183 32.500 0.028 0.000 1.158 55 K HN 0.086 8.338 8.250 0.004 0.000 0.438 56 M N 8.609 128.237 119.600 0.047 0.000 2.151 56 M HA 0.113 4.775 4.480 0.046 -0.155 0.349 56 M C -1.075 175.283 176.300 0.095 0.000 1.284 56 M CA -0.263 55.072 55.300 0.058 0.000 1.173 56 M CB 0.437 33.070 32.600 0.055 0.000 1.469 56 M HN -0.075 8.243 8.290 0.046 0.000 0.439 57 T N 8.175 122.789 114.554 0.100 0.000 2.867 57 T HA 0.314 4.807 4.350 0.239 0.000 0.282 57 T C -1.537 173.290 174.700 0.212 0.000 1.000 57 T CA -0.967 61.246 62.100 0.189 0.000 1.042 57 T CB 1.445 70.403 68.868 0.150 0.000 0.973 57 T HN 0.344 8.622 8.240 0.063 0.000 0.465 58 K N 4.113 124.735 120.400 0.370 0.000 2.483 58 K HA 0.449 4.998 4.320 0.147 -0.141 0.256 58 K C -1.893 174.967 176.600 0.434 0.000 0.961 58 K CA -0.723 55.750 56.287 0.310 0.000 0.873 58 K CB 1.068 33.731 32.500 0.272 0.000 1.107 58 K HN 0.342 8.870 8.250 0.464 0.000 0.432 59 Y N 2.665 122.920 120.300 -0.074 0.000 2.587 59 Y HA 0.234 4.780 4.550 -0.006 0.000 0.337 59 Y C -1.237 174.530 175.900 -0.221 0.000 1.065 59 Y CA -1.376 56.650 58.100 -0.124 0.000 1.126 59 Y CB 4.865 43.251 38.460 -0.122 0.000 1.279 59 Y HN 1.065 9.273 8.280 0.084 0.122 0.489 60 H N 1.488 120.408 119.070 -0.250 0.000 2.472 60 H HA 0.349 4.822 4.556 -0.489 -0.210 0.335 60 H C -0.962 174.425 175.328 0.098 0.000 1.136 60 H CA -1.044 54.831 56.048 -0.289 0.000 1.264 60 H CB 2.621 32.149 29.762 -0.389 0.000 1.486 60 H HN 0.095 8.360 8.280 -0.026 0.000 0.517 61 V N -0.103 119.554 119.914 -0.428 0.000 2.837 61 V HA 0.221 4.374 4.120 0.056 0.000 0.310 61 V C -1.162 175.012 176.094 0.133 0.000 1.059 61 V CA -2.169 60.114 62.300 -0.029 0.000 1.004 61 V CB 2.304 34.178 31.823 0.086 0.000 1.045 61 V HN -0.077 7.335 8.190 -1.297 0.000 0.465 62 N N -1.128 117.676 118.700 0.174 0.000 2.599 62 N HA 0.012 4.830 4.740 0.130 0.000 0.309 62 N C -1.536 174.082 175.510 0.179 0.000 1.743 62 N CA -0.538 52.599 53.050 0.145 0.000 0.918 62 N CB -0.183 38.363 38.487 0.098 0.000 1.339 62 N HN 0.235 8.678 8.380 0.105 0.000 0.493 63 F N -2.457 117.414 119.950 -0.132 0.000 2.566 63 F HA 0.171 4.628 4.527 -0.115 0.000 0.352 63 F C -2.355 173.349 175.800 -0.160 0.000 1.534 63 F CA -2.226 55.695 58.000 -0.132 0.000 1.097 63 F CB -0.800 38.126 39.000 -0.124 0.000 1.488 63 F HN -0.609 7.946 8.300 0.425 0.000 0.562 64 M N 2.193 121.592 119.600 -0.336 0.000 4.568 64 M HA 0.147 4.316 4.480 -0.520 0.000 0.533 64 M C -1.200 174.808 176.300 -0.487 0.000 2.143 64 M CA 0.301 55.298 55.300 -0.506 0.000 0.483 64 M CB 1.190 33.442 32.600 -0.581 0.000 1.438 64 M HN -0.322 7.847 8.290 -0.201 0.000 0.591 65 G N -1.407 107.211 108.800 -0.304 0.000 3.709 65 G HA2 -0.175 3.675 3.960 -0.183 0.000 0.196 65 G HA3 -0.175 3.605 3.960 -0.301 0.000 0.196 65 G C 0.075 174.893 174.900 -0.137 0.000 1.177 65 G CA -0.344 44.616 45.100 -0.232 0.000 0.906 65 G HN -0.361 7.785 8.290 -0.240 0.000 0.416 66 G N 0.669 109.395 108.800 -0.124 0.000 2.383 66 G HA2 -0.250 3.682 3.960 -0.048 0.000 0.229 66 G HA3 -0.250 3.678 3.960 -0.054 0.000 0.229 66 G C -0.372 174.494 174.900 -0.057 0.000 1.089 66 G CA 0.269 45.329 45.100 -0.066 0.000 0.640 66 G HN -0.024 8.170 8.290 -0.159 0.000 0.510 67 D N -0.051 120.312 120.400 -0.063 0.000 2.306 67 D HA 0.105 4.725 4.640 -0.034 0.000 0.239 67 D C 1.785 178.058 176.300 -0.046 0.000 1.105 67 D CA 1.816 55.791 54.000 -0.042 0.000 0.950 67 D CB 0.579 41.363 40.800 -0.027 0.000 1.036 67 D HN -0.526 7.703 8.370 -0.076 0.095 0.428 68 L N -2.658 118.541 121.223 -0.040 0.000 2.313 68 L HA 0.228 4.559 4.340 -0.016 0.000 0.214 68 L C 1.814 178.650 176.870 -0.056 0.000 1.119 68 L CA 2.260 57.091 54.840 -0.015 0.000 0.809 68 L CB -1.226 40.868 42.059 0.058 0.000 0.933 68 L HN -0.172 8.036 8.230 -0.037 0.000 0.449 69 G N -1.170 107.536 108.800 -0.156 0.000 2.442 69 G HA2 -0.321 3.474 3.960 -0.274 0.000 0.219 69 G HA3 -0.321 3.458 3.960 -0.301 0.000 0.219 69 G C 1.719 176.573 174.900 -0.076 0.000 1.141 69 G CA 2.183 47.152 45.100 -0.219 0.000 0.763 69 G HN 0.352 8.510 8.290 -0.169 0.031 0.554 70 K N 0.390 120.754 120.400 -0.060 0.000 2.057 70 K HA -0.206 4.117 4.320 0.005 0.000 0.206 70 K C 1.637 178.204 176.600 -0.055 0.000 1.050 70 K CA 3.151 59.421 56.287 -0.030 0.000 0.935 70 K CB -0.241 32.241 32.500 -0.030 0.000 0.715 70 K HN -0.475 7.718 8.250 -0.074 0.013 0.439 71 D N -0.342 120.016 120.400 -0.069 0.000 2.224 71 D HA -0.172 4.388 4.640 -0.132 0.000 0.205 71 D C 2.392 178.653 176.300 -0.064 0.000 0.965 71 D CA 2.870 56.817 54.000 -0.087 0.000 0.852 71 D CB 0.040 40.796 40.800 -0.072 0.000 0.947 71 D HN -0.779 7.481 8.370 -0.060 0.074 0.494 72 L N -1.183 119.993 121.223 -0.078 0.000 2.201 72 L HA -0.287 4.045 4.340 -0.014 0.000 0.212 72 L C 1.332 177.904 176.870 -0.496 0.000 1.105 72 L CA 3.021 57.761 54.840 -0.168 0.000 0.775 72 L CB -0.047 41.942 42.059 -0.117 0.000 0.913 72 L HN 0.508 8.471 8.230 -0.066 0.228 0.440 73 T N 1.080 115.421 114.554 -0.354 0.000 2.746 73 T HA -0.353 3.701 4.350 -0.492 0.000 0.267 73 T C 1.890 176.553 174.700 -0.061 0.000 1.039 73 T CA 4.279 66.263 62.100 -0.193 0.000 1.142 73 T CB -0.403 68.541 68.868 0.126 0.000 0.866 73 T HN -0.547 7.462 8.240 -0.167 0.131 0.444 74 Q N 1.128 120.885 119.800 -0.071 0.000 2.291 74 Q HA -0.439 3.860 4.340 -0.068 0.000 0.206 74 Q C 1.637 177.636 176.000 -0.002 0.000 0.976 74 Q CA 3.237 58.986 55.803 -0.090 0.000 0.875 74 Q CB -0.285 28.308 28.738 -0.242 0.000 0.927 74 Q HN -0.461 7.665 8.270 -0.093 0.089 0.450 75 A N 1.007 123.882 122.820 0.092 0.000 1.877 75 A HA -0.285 4.415 4.320 0.633 0.000 0.216 75 A C 1.178 178.985 177.584 0.373 0.000 1.186 75 A CA 3.513 55.793 52.037 0.405 0.000 0.620 75 A CB -0.991 18.249 19.000 0.400 0.000 0.822 75 A HN -0.275 7.743 8.150 -0.016 0.122 0.443 76 W N -1.194 120.093 121.300 -0.021 0.000 2.350 76 W HA -0.474 4.280 4.660 0.157 0.000 0.289 76 W C 1.599 178.141 176.519 0.038 0.000 1.215 76 W CA 3.037 60.403 57.345 0.035 0.000 1.236 76 W CB 0.163 29.600 29.460 -0.037 0.000 1.130 76 W HN -0.479 7.692 8.180 0.118 0.079 0.541 77 A N -1.042 121.823 122.820 0.075 0.000 1.855 77 A HA -0.293 3.970 4.320 -0.095 0.000 0.213 77 A C 1.739 179.287 177.584 -0.060 0.000 1.195 77 A CA 2.954 54.972 52.037 -0.031 0.000 0.610 77 A CB -0.406 18.606 19.000 0.021 0.000 0.837 77 A HN -0.589 7.531 8.150 0.137 0.112 0.444 78 V N -1.458 118.415 119.914 -0.069 0.000 2.594 78 V HA -0.447 3.532 4.120 -0.235 0.000 0.253 78 V C 1.899 178.039 176.094 0.077 0.000 1.069 78 V CA 3.322 65.505 62.300 -0.195 0.000 1.082 78 V CB -1.163 30.231 31.823 -0.715 0.000 0.680 78 V HN 0.368 8.415 8.190 -0.050 0.113 0.469 79 A N -0.211 122.770 122.820 0.268 0.000 1.861 79 A HA -0.118 4.431 4.320 0.382 0.000 0.212 79 A C 1.551 179.104 177.584 -0.051 0.000 1.199 79 A CA 2.744 54.916 52.037 0.225 0.000 0.613 79 A CB -0.446 18.642 19.000 0.147 0.000 0.846 79 A HN 0.425 8.598 8.150 0.247 0.126 0.446 80 M N -1.156 118.296 119.600 -0.247 0.000 2.260 80 M HA -0.401 3.887 4.480 -0.320 0.000 0.261 80 M C 1.856 178.072 176.300 -0.140 0.000 1.066 80 M CA 3.108 58.224 55.300 -0.308 0.000 1.082 80 M CB 0.063 32.376 32.600 -0.477 0.000 1.388 80 M HN -0.589 7.515 8.290 -0.310 0.000 0.419 81 A N -1.145 121.623 122.820 -0.086 0.000 1.873 81 A HA -0.149 4.149 4.320 -0.037 0.000 0.215 81 A C 0.947 178.519 177.584 -0.020 0.000 1.186 81 A CA 2.471 54.482 52.037 -0.043 0.000 0.616 81 A CB -0.083 18.891 19.000 -0.043 0.000 0.823 81 A HN -0.255 7.805 8.150 -0.086 0.038 0.442 82 L N -4.599 116.627 121.223 0.005 0.000 2.628 82 L HA 0.176 4.525 4.340 0.016 0.000 0.229 82 L C 0.558 177.433 176.870 0.010 0.000 1.137 82 L CA -0.869 53.987 54.840 0.027 0.000 0.909 82 L CB 0.289 42.395 42.059 0.079 0.000 1.137 82 L HN -0.729 7.433 8.230 0.021 0.080 0.470 83 G N -0.573 108.212 108.800 -0.026 0.000 2.233 83 G HA2 -0.291 3.618 3.960 -0.085 0.000 0.270 83 G HA3 -0.291 3.646 3.960 -0.039 0.000 0.270 83 G C 0.648 175.522 174.900 -0.043 0.000 1.011 83 G CA 1.352 46.422 45.100 -0.050 0.000 0.762 83 G HN 0.128 8.208 8.290 -0.043 0.184 0.511 84 V N -6.352 113.553 119.914 -0.014 0.000 3.646 84 V HA 0.100 4.197 4.120 -0.038 0.000 0.277 84 V C 0.358 176.388 176.094 -0.106 0.000 1.274 84 V CA -1.421 60.862 62.300 -0.028 0.000 1.164 84 V CB -0.701 31.155 31.823 0.056 0.000 0.926 84 V HN -0.722 7.434 8.190 0.020 0.046 0.442 85 E N 2.678 122.810 120.200 -0.112 0.000 2.026 85 E HA -0.552 3.740 4.350 -0.096 0.000 0.206 85 E C 1.150 177.649 176.600 -0.169 0.000 1.028 85 E CA 4.222 60.547 56.400 -0.125 0.000 0.845 85 E CB -0.499 29.103 29.700 -0.164 0.000 0.772 85 E HN -0.224 7.989 8.360 -0.105 0.083 0.462 86 D N -2.907 117.404 120.400 -0.148 0.000 2.191 86 D HA -0.334 4.171 4.640 -0.225 0.000 0.195 86 D C 2.532 178.709 176.300 -0.205 0.000 1.003 86 D CA 3.613 57.505 54.000 -0.180 0.000 0.867 86 D CB -0.314 40.413 40.800 -0.121 0.000 0.926 86 D HN 0.553 8.854 8.370 -0.117 0.000 0.450 87 K N -2.624 117.674 120.400 -0.169 0.000 2.021 87 K HA -0.119 4.118 4.320 -0.138 0.000 0.205 87 K C 1.866 178.346 176.600 -0.201 0.000 1.047 87 K CA 2.495 58.689 56.287 -0.154 0.000 0.943 87 K CB 0.198 32.635 32.500 -0.106 0.000 0.725 87 K HN -0.798 7.242 8.250 -0.145 0.123 0.439 88 V N -5.902 113.855 119.914 -0.261 0.000 3.306 88 V HA 0.060 4.033 4.120 -0.245 0.000 0.264 88 V C 1.040 176.955 176.094 -0.298 0.000 1.149 88 V CA 1.262 63.370 62.300 -0.320 0.000 1.143 88 V CB -0.215 31.232 31.823 -0.627 0.000 0.767 88 V HN 0.116 8.150 8.190 -0.259 0.000 0.476 89 T N 3.627 117.942 114.554 -0.399 0.000 2.812 89 T HA -0.258 3.699 4.350 -0.655 0.000 0.264 89 T C 1.691 175.937 174.700 -0.757 0.000 1.042 89 T CA 4.950 66.574 62.100 -0.793 0.000 1.140 89 T CB -0.351 67.837 68.868 -1.134 0.000 0.870 89 T HN 0.594 8.482 8.240 -0.360 0.136 0.445 90 V N 1.947 121.561 119.914 -0.499 0.000 2.233 90 V HA -0.178 3.766 4.120 -0.293 0.000 0.247 90 V C -0.930 175.095 176.094 -0.114 0.000 1.050 90 V CA 6.430 68.565 62.300 -0.275 0.000 1.010 90 V CB -2.662 29.049 31.823 -0.187 0.000 0.637 90 V HN -0.537 7.390 8.190 -0.438 0.000 0.444 91 P HA -0.076 4.333 4.420 -0.020 0.000 0.229 91 P C 1.107 178.405 177.300 -0.003 0.000 1.160 91 P CA 2.547 65.622 63.100 -0.043 0.000 0.777 91 P CB -0.452 31.216 31.700 -0.054 0.000 0.814 92 L N -2.294 118.930 121.223 0.001 0.000 2.145 92 L HA -0.230 4.171 4.340 0.101 0.000 0.201 92 L C 2.135 179.146 176.870 0.235 0.000 1.075 92 L CA 2.607 57.525 54.840 0.129 0.000 0.773 92 L CB 0.048 42.240 42.059 0.222 0.000 0.936 92 L HN -0.610 7.409 8.230 -0.090 0.157 0.451 93 F N -0.606 119.263 119.950 -0.134 0.000 2.102 93 F HA -0.359 4.137 4.527 -0.052 0.000 0.298 93 F C 2.767 178.574 175.800 0.011 0.000 1.105 93 F CA 1.626 59.592 58.000 -0.057 0.000 1.239 93 F CB -0.816 38.163 39.000 -0.035 0.000 0.991 93 F HN 0.874 9.173 8.300 0.232 0.141 0.474 94 E N -2.341 117.992 120.200 0.222 0.000 2.208 94 E HA -0.301 4.102 4.350 0.089 0.000 0.193 94 E C 2.406 179.019 176.600 0.022 0.000 0.988 94 E CA 1.929 58.389 56.400 0.101 0.000 0.828 94 E CB -0.126 29.623 29.700 0.081 0.000 0.763 94 E HN -0.279 8.207 8.360 0.209 0.000 0.478 95 G N -1.779 107.033 108.800 0.019 0.000 2.464 95 G HA2 -0.120 3.828 3.960 -0.019 0.000 0.217 95 G HA3 -0.120 3.916 3.960 -0.008 -0.081 0.217 95 G C 0.920 175.767 174.900 -0.088 0.000 1.138 95 G CA 1.804 46.891 45.100 -0.021 0.000 0.793 95 G HN -0.617 7.570 8.290 0.054 0.136 0.539 96 V N -0.500 119.320 119.914 -0.156 0.000 3.471 96 V HA -0.047 3.855 4.120 -0.362 0.000 0.258 96 V C 0.787 176.737 176.094 -0.241 0.000 1.192 96 V CA 0.758 62.840 62.300 -0.365 0.000 1.116 96 V CB -0.239 31.107 31.823 -0.794 0.000 0.792 96 V HN -0.572 7.542 8.190 -0.090 0.021 0.459 97 Q N -2.058 117.661 119.800 -0.136 0.000 2.217 97 Q HA 0.086 4.356 4.340 -0.117 0.000 0.217 97 Q C 0.353 176.293 176.000 -0.100 0.000 0.844 97 Q CA 0.457 56.192 55.803 -0.114 0.000 0.957 97 Q CB 1.188 29.859 28.738 -0.112 0.000 1.127 97 Q HN -0.583 7.533 8.270 -0.092 0.099 0.503 98 K N -0.858 119.495 120.400 -0.079 0.000 3.413 98 K HA 0.222 4.501 4.320 -0.068 0.000 0.180 98 K C -1.383 175.189 176.600 -0.046 0.000 1.038 98 K CA 0.067 56.315 56.287 -0.065 0.000 0.864 98 K CB 0.552 33.012 32.500 -0.066 0.000 0.739 98 K HN -0.486 7.719 8.250 -0.075 0.000 0.477 99 T N -5.143 109.384 114.554 -0.045 0.000 3.847 99 T HA -0.052 4.283 4.350 -0.025 0.000 0.323 99 T C 0.483 175.168 174.700 -0.025 0.000 0.888 99 T CA 0.306 62.388 62.100 -0.030 0.000 1.157 99 T CB 0.403 69.256 68.868 -0.025 0.000 1.070 99 T HN -0.227 7.980 8.240 -0.055 0.000 0.538 100 Q N -2.059 117.718 119.800 -0.038 0.000 2.465 100 Q HA -0.369 3.949 4.340 -0.037 0.000 0.248 100 Q C -0.414 175.591 176.000 0.009 0.000 0.819 100 Q CA 1.484 57.276 55.803 -0.017 0.000 1.219 100 Q CB -1.209 27.530 28.738 0.001 0.000 1.472 100 Q HN -0.058 8.175 8.270 -0.062 0.000 0.630 101 T N -0.275 114.279 114.554 -0.000 0.000 3.113 101 T HA -0.105 4.259 4.350 0.023 0.000 0.256 101 T C -0.336 174.386 174.700 0.037 0.000 1.131 101 T CA 0.634 62.744 62.100 0.017 0.000 1.074 101 T CB -0.054 68.819 68.868 0.009 0.000 0.944 101 T HN -0.163 8.018 8.240 -0.016 0.049 0.516 102 I N 2.568 123.157 120.570 0.031 0.000 2.206 102 I HA -0.069 4.434 4.170 0.092 -0.278 0.292 102 I C -1.124 175.128 176.117 0.226 0.000 1.156 102 I CA -1.158 60.192 61.300 0.083 0.000 1.356 102 I CB -3.195 34.789 38.000 -0.027 0.000 1.494 102 I HN -0.528 7.606 8.210 -0.008 0.071 0.601 103 R N 2.539 123.144 120.500 0.175 0.000 2.582 103 R HA 0.191 4.683 4.340 0.253 0.000 0.453 103 R C -0.729 175.629 176.300 0.096 0.000 0.969 103 R CA -1.031 55.172 56.100 0.172 0.000 1.113 103 R CB 0.391 30.765 30.300 0.123 0.000 1.507 103 R HN -0.416 7.908 8.270 0.117 0.016 0.587 104 S N -2.747 113.009 115.700 0.092 0.000 2.566 104 S HA 0.411 4.901 4.470 0.034 0.000 0.273 104 S C -0.527 174.100 174.600 0.046 0.000 1.157 104 S CA -2.059 56.170 58.200 0.049 0.000 0.938 104 S CB 3.176 66.397 63.200 0.035 0.000 1.087 104 S HN 0.076 8.989 8.310 0.121 -0.531 0.474 105 A N 5.685 128.516 122.820 0.018 0.000 1.986 105 A HA -0.338 3.992 4.320 0.017 0.000 0.220 105 A C 1.484 179.061 177.584 -0.012 0.000 1.171 105 A CA 3.250 55.286 52.037 -0.001 0.000 0.640 105 A CB -0.634 18.346 19.000 -0.034 0.000 0.811 105 A HN 0.835 8.990 8.150 0.008 0.000 0.451 106 S N -3.445 112.250 115.700 -0.009 0.000 2.399 106 S HA -0.289 4.156 4.470 -0.041 0.000 0.231 106 S C 1.912 176.513 174.600 0.001 0.000 1.022 106 S CA 2.878 61.068 58.200 -0.016 0.000 0.983 106 S CB -0.416 62.780 63.200 -0.007 0.000 0.803 106 S HN 0.092 8.379 8.310 -0.001 0.022 0.480 107 D N 1.977 122.394 120.400 0.028 0.000 2.097 107 D HA -0.249 4.410 4.640 0.032 0.000 0.197 107 D C 1.769 178.108 176.300 0.065 0.000 0.984 107 D CA 2.560 56.588 54.000 0.045 0.000 0.826 107 D CB -0.521 40.316 40.800 0.062 0.000 0.973 107 D HN -0.010 8.227 8.370 0.033 0.153 0.460 108 I N -0.174 120.451 120.570 0.092 0.000 2.300 108 I HA -0.617 3.664 4.170 0.186 0.000 0.252 108 I C 2.142 178.358 176.117 0.164 0.000 1.119 108 I CA 3.955 65.351 61.300 0.160 0.000 1.384 108 I CB -0.446 37.659 38.000 0.176 0.000 1.062 108 I HN -0.591 7.670 8.210 0.086 0.000 0.426 109 R N -1.555 118.957 120.500 0.019 0.000 2.090 109 R HA -0.368 3.867 4.340 -0.176 0.000 0.228 109 R C 1.809 178.118 176.300 0.016 0.000 1.110 109 R CA 4.160 60.211 56.100 -0.082 0.000 0.973 109 R CB -0.314 29.884 30.300 -0.169 0.000 0.869 109 R HN -0.438 7.689 8.270 -0.003 0.141 0.440 110 D N 0.559 120.973 120.400 0.022 0.000 2.104 110 D HA -0.249 4.401 4.640 0.016 0.000 0.194 110 D C 2.527 178.851 176.300 0.039 0.000 0.994 110 D CA 3.524 57.539 54.000 0.025 0.000 0.830 110 D CB -0.723 40.090 40.800 0.021 0.000 0.959 110 D HN -0.307 7.971 8.370 0.018 0.102 0.452 111 V N -0.755 119.188 119.914 0.049 0.000 2.453 111 V HA -0.358 3.762 4.120 -0.001 0.000 0.247 111 V C 1.653 177.748 176.094 0.001 0.000 1.048 111 V CA 3.274 65.581 62.300 0.012 0.000 1.049 111 V CB -0.362 31.461 31.823 -0.001 0.000 0.672 111 V HN -0.527 7.701 8.190 0.064 0.000 0.457 112 F N 0.038 119.983 119.950 -0.009 0.000 2.102 112 F HA -0.409 4.150 4.527 0.054 0.000 0.298 112 F C 2.067 177.867 175.800 0.001 0.000 1.105 112 F CA 4.735 62.739 58.000 0.006 0.000 1.239 112 F CB 0.049 39.006 39.000 -0.072 0.000 0.991 112 F HN -0.747 7.610 8.300 0.218 0.074 0.474 113 I N -2.852 117.826 120.570 0.179 0.000 2.493 113 I HA -0.570 3.817 4.170 0.126 -0.142 0.254 113 I C 2.309 178.466 176.117 0.066 0.000 1.160 113 I CA 3.664 65.025 61.300 0.102 0.000 1.445 113 I CB -0.604 37.425 38.000 0.048 0.000 1.086 113 I HN 0.609 8.800 8.210 0.150 0.108 0.433 114 N N 0.964 119.691 118.700 0.044 0.000 2.289 114 N HA -0.204 4.546 4.740 0.016 0.000 0.184 114 N C 0.355 175.869 175.510 0.008 0.000 1.016 114 N CA 2.671 55.730 53.050 0.016 0.000 0.872 114 N CB -0.178 38.308 38.487 -0.002 0.000 0.973 114 N HN -0.304 7.964 8.380 0.050 0.143 0.433 115 A N -3.593 119.234 122.820 0.013 0.000 2.278 115 A HA 0.089 4.400 4.320 -0.015 0.000 0.212 115 A C -0.669 176.937 177.584 0.036 0.000 1.213 115 A CA -0.655 51.383 52.037 0.003 0.000 0.840 115 A CB 0.239 19.223 19.000 -0.028 0.000 0.866 115 A HN -0.626 7.399 8.150 0.028 0.143 0.489 116 G N -2.947 105.884 108.800 0.053 0.000 2.157 116 G HA2 -0.262 3.727 3.960 0.049 0.000 0.248 116 G HA3 -0.262 3.725 3.960 0.044 0.000 0.248 116 G C 0.237 175.192 174.900 0.091 0.000 0.979 116 G CA 0.252 45.386 45.100 0.057 0.000 0.650 116 G HN -0.314 7.806 8.290 0.052 0.201 0.529 117 I N 1.281 121.937 120.570 0.144 0.000 2.320 117 I HA 0.008 4.279 4.170 0.169 0.000 0.283 117 I C 0.194 176.422 176.117 0.185 0.000 1.086 117 I CA -2.645 58.782 61.300 0.211 0.000 1.539 117 I CB -2.281 35.961 38.000 0.403 0.000 1.504 117 I HN -0.670 7.572 8.210 0.147 0.056 0.661 118 K N 2.993 123.464 120.400 0.117 0.000 2.591 118 K HA -0.285 4.075 4.320 0.066 0.000 0.280 118 K C 1.174 177.832 176.600 0.097 0.000 0.964 118 K CA 0.821 57.158 56.287 0.084 0.000 1.014 118 K CB 0.743 33.281 32.500 0.063 0.000 0.877 118 K HN -0.672 7.580 8.250 0.099 0.057 0.502 119 G N 3.007 111.838 108.800 0.052 0.000 2.485 119 G HA2 -0.287 3.687 3.960 0.023 0.000 0.221 119 G HA3 -0.287 3.682 3.960 0.014 0.000 0.221 119 G C 1.410 176.383 174.900 0.121 0.000 1.115 119 G CA 2.041 47.173 45.100 0.054 0.000 0.751 119 G HN 0.451 8.758 8.290 0.029 0.000 0.567 120 E N 1.235 121.487 120.200 0.087 0.000 2.051 120 E HA -0.328 4.063 4.350 0.069 0.000 0.192 120 E C 2.262 178.911 176.600 0.082 0.000 0.991 120 E CA 3.277 59.721 56.400 0.073 0.000 0.799 120 E CB -0.217 29.513 29.700 0.050 0.000 0.748 120 E HN 0.561 8.923 8.360 0.069 0.040 0.449 121 E N -0.666 119.589 120.200 0.093 0.000 2.112 121 E HA -0.234 4.147 4.350 0.052 0.000 0.190 121 E C 2.174 178.833 176.600 0.098 0.000 0.979 121 E CA 2.374 58.823 56.400 0.081 0.000 0.814 121 E CB 0.354 30.104 29.700 0.084 0.000 0.762 121 E HN -0.573 7.765 8.360 0.097 0.080 0.460 122 Y N 1.444 121.738 120.300 -0.009 0.000 2.114 122 Y HA -0.417 4.081 4.550 -0.087 0.000 0.284 122 Y C 1.303 177.192 175.900 -0.018 0.000 1.143 122 Y CA 3.466 61.517 58.100 -0.081 0.000 1.135 122 Y CB -0.032 38.311 38.460 -0.196 0.000 0.980 122 Y HN 0.412 8.835 8.280 0.238 0.000 0.499 123 D N -1.109 119.484 120.400 0.322 0.000 2.144 123 D HA -0.379 4.514 4.640 0.422 0.000 0.199 123 D C 1.997 178.343 176.300 0.077 0.000 0.984 123 D CA 3.323 57.490 54.000 0.278 0.000 0.834 123 D CB -0.355 40.595 40.800 0.250 0.000 0.955 123 D HN 0.284 8.747 8.370 0.361 0.124 0.465 124 A N -0.875 121.963 122.820 0.029 0.000 1.877 124 A HA -0.253 4.028 4.320 -0.065 0.000 0.216 124 A C 1.921 179.463 177.584 -0.069 0.000 1.186 124 A CA 3.031 55.048 52.037 -0.034 0.000 0.620 124 A CB -0.752 18.241 19.000 -0.011 0.000 0.822 124 A HN -0.515 7.591 8.150 0.066 0.083 0.443 125 A N -1.036 121.744 122.820 -0.066 0.000 1.865 125 A HA -0.281 4.003 4.320 -0.060 0.000 0.217 125 A C 2.246 179.783 177.584 -0.079 0.000 1.191 125 A CA 2.655 54.640 52.037 -0.087 0.000 0.623 125 A CB -0.645 18.277 19.000 -0.129 0.000 0.826 125 A HN -0.013 7.999 8.150 -0.051 0.107 0.444 126 W N 0.754 121.855 121.300 -0.332 0.000 2.317 126 W HA -0.315 4.180 4.660 -0.276 0.000 0.318 126 W C 1.189 177.588 176.519 -0.200 0.000 1.227 126 W CA 3.179 60.349 57.345 -0.292 0.000 1.269 126 W CB -0.607 28.650 29.460 -0.338 0.000 1.155 126 W HN 0.000 8.103 8.180 -0.129 0.000 0.484 127 N N -4.202 114.225 118.700 -0.454 0.000 2.430 127 N HA -0.218 3.952 4.740 -0.949 0.000 0.186 127 N C 0.371 175.610 175.510 -0.451 0.000 1.032 127 N CA 1.894 54.570 53.050 -0.624 0.000 0.893 127 N CB 0.164 38.389 38.487 -0.436 0.000 0.957 127 N HN -0.158 7.986 8.380 -0.215 0.107 0.442 128 S N -0.912 114.619 115.700 -0.281 0.000 2.633 128 S HA -0.048 4.282 4.470 -0.234 0.000 0.257 128 S C 0.256 174.704 174.600 -0.253 0.000 1.265 128 S CA 0.433 58.508 58.200 -0.208 0.000 0.980 128 S CB 0.873 64.033 63.200 -0.066 0.000 1.017 128 S HN -0.384 7.600 8.310 -0.208 0.201 0.577 129 F N 0.218 120.139 119.950 -0.048 0.000 2.317 129 F HA -0.021 4.488 4.527 -0.030 0.000 0.290 129 F C 1.372 177.171 175.800 -0.002 0.000 1.075 129 F CA 3.396 61.380 58.000 -0.026 0.000 1.380 129 F CB -0.484 38.503 39.000 -0.021 0.000 1.093 129 F HN 0.360 8.737 8.300 0.128 0.000 0.524 130 V N 0.402 120.430 119.914 0.191 0.000 2.295 130 V HA -0.321 3.878 4.120 0.130 0.000 0.246 130 V C 1.871 178.017 176.094 0.086 0.000 1.049 130 V CA 3.564 65.935 62.300 0.117 0.000 1.024 130 V CB -0.882 30.986 31.823 0.074 0.000 0.648 130 V HN -0.034 8.265 8.190 0.181 0.000 0.447 131 V N -1.928 118.018 119.914 0.054 0.000 2.427 131 V HA -0.423 3.712 4.120 0.025 0.000 0.248 131 V C 1.961 178.114 176.094 0.098 0.000 1.051 131 V CA 3.348 65.674 62.300 0.043 0.000 1.048 131 V CB -1.123 30.704 31.823 0.007 0.000 0.666 131 V HN -0.020 8.194 8.190 0.039 0.000 0.456 132 K N -0.011 120.447 120.400 0.097 0.000 2.097 132 K HA -0.303 4.142 4.320 0.209 0.000 0.205 132 K C 2.093 178.784 176.600 0.151 0.000 1.050 132 K CA 3.275 59.639 56.287 0.127 0.000 0.938 132 K CB -0.465 32.035 32.500 -0.000 0.000 0.718 132 K HN -0.623 7.646 8.250 0.050 0.012 0.442 133 S N 0.277 116.073 115.700 0.159 0.000 2.399 133 S HA -0.249 4.321 4.470 0.168 0.000 0.231 133 S C 2.068 176.765 174.600 0.162 0.000 1.022 133 S CA 3.391 61.688 58.200 0.162 0.000 0.983 133 S CB -0.236 63.055 63.200 0.152 0.000 0.803 133 S HN 0.097 8.308 8.310 0.157 0.194 0.480 134 L N 0.433 121.742 121.223 0.144 0.000 2.240 134 L HA -0.164 4.299 4.340 0.206 0.000 0.211 134 L C 1.825 178.803 176.870 0.181 0.000 1.106 134 L CA 2.681 57.613 54.840 0.153 0.000 0.793 134 L CB 0.205 42.304 42.059 0.065 0.000 0.927 134 L HN -0.547 7.640 8.230 0.122 0.116 0.446 135 V N 0.205 120.216 119.914 0.162 0.000 2.323 135 V HA -0.511 3.701 4.120 0.153 0.000 0.244 135 V C 1.256 177.463 176.094 0.188 0.000 1.041 135 V CA 2.974 65.373 62.300 0.165 0.000 1.025 135 V CB -0.741 31.184 31.823 0.170 0.000 0.656 135 V HN -0.439 7.694 8.190 0.152 0.149 0.451 136 A N -0.725 122.202 122.820 0.178 0.000 1.851 136 A HA -0.416 3.991 4.320 0.145 0.000 0.216 136 A C 1.965 179.657 177.584 0.181 0.000 1.195 136 A CA 3.691 55.824 52.037 0.160 0.000 0.622 136 A CB -0.847 18.238 19.000 0.142 0.000 0.831 136 A HN 0.499 8.646 8.150 0.174 0.108 0.444 137 Q N -2.065 117.864 119.800 0.215 0.000 2.291 137 Q HA -0.433 4.002 4.340 0.158 0.000 0.206 137 Q C 2.555 178.789 176.000 0.391 0.000 0.976 137 Q CA 3.260 59.210 55.803 0.245 0.000 0.875 137 Q CB -0.261 28.644 28.738 0.278 0.000 0.927 137 Q HN -0.333 8.062 8.270 0.208 0.000 0.450 138 Q N 0.039 120.120 119.800 0.468 0.000 1.946 138 Q HA -0.318 4.629 4.340 1.011 0.000 0.199 138 Q C 2.041 178.264 176.000 0.371 0.000 0.979 138 Q CA 3.529 59.675 55.803 0.571 0.000 0.834 138 Q CB -0.292 28.664 28.738 0.364 0.000 0.899 138 Q HN -0.458 7.854 8.270 0.353 0.170 0.431 139 E N -0.949 119.395 120.200 0.240 0.000 2.171 139 E HA -0.359 4.079 4.350 0.147 0.000 0.197 139 E C 2.741 179.415 176.600 0.123 0.000 0.997 139 E CA 2.824 59.316 56.400 0.155 0.000 0.810 139 E CB -0.190 29.579 29.700 0.114 0.000 0.738 139 E HN -0.188 8.307 8.360 0.224 0.000 0.467 140 K N -1.160 119.320 120.400 0.133 0.000 2.007 140 K HA -0.253 4.096 4.320 0.049 0.000 0.206 140 K C 1.707 178.349 176.600 0.069 0.000 1.047 140 K CA 3.027 59.360 56.287 0.077 0.000 0.937 140 K CB 0.112 32.654 32.500 0.069 0.000 0.718 140 K HN -0.114 8.130 8.250 0.169 0.108 0.438 141 A N -0.398 122.481 122.820 0.098 0.000 1.881 141 A HA -0.334 4.067 4.320 -0.023 -0.094 0.219 141 A C 2.081 179.839 177.584 0.290 0.000 1.215 141 A CA 3.256 55.353 52.037 0.100 0.000 0.648 141 A CB -0.766 18.215 19.000 -0.031 0.000 0.832 141 A HN 0.219 8.266 8.150 0.136 0.185 0.455 142 A N -4.086 118.892 122.820 0.265 0.000 2.066 142 A HA -0.207 3.909 4.320 -0.341 0.000 0.218 142 A C 1.129 178.629 177.584 -0.140 0.000 1.157 142 A CA 2.490 54.474 52.037 -0.088 0.000 0.670 142 A CB -0.477 18.433 19.000 -0.151 0.000 0.804 142 A HN -0.241 8.092 8.150 0.306 0.000 0.453 143 A N -4.368 118.423 122.820 -0.049 0.000 2.072 143 A HA -0.155 4.103 4.320 -0.102 0.000 0.216 143 A C 0.976 178.508 177.584 -0.087 0.000 1.156 143 A CA 1.902 53.897 52.037 -0.070 0.000 0.701 143 A CB -0.385 18.601 19.000 -0.024 0.000 0.816 143 A HN -0.752 7.257 8.150 0.020 0.152 0.458 144 D N -1.754 118.598 120.400 -0.080 0.000 2.144 144 D HA -0.073 4.512 4.640 -0.090 0.000 0.207 144 D C 1.822 178.010 176.300 -0.187 0.000 0.970 144 D CA 2.222 56.159 54.000 -0.104 0.000 0.853 144 D CB 0.603 41.356 40.800 -0.079 0.000 1.007 144 D HN -0.017 8.107 8.370 -0.045 0.219 0.469 145 V N -6.178 113.582 119.914 -0.257 0.000 2.951 145 V HA 0.052 3.862 4.120 -0.518 0.000 0.255 145 V C 0.907 176.724 176.094 -0.461 0.000 1.088 145 V CA 0.800 62.782 62.300 -0.529 0.000 1.109 145 V CB 0.818 32.073 31.823 -0.946 0.000 0.724 145 V HN -0.595 7.495 8.190 -0.167 0.000 0.471 146 Q N -5.382 114.217 119.800 -0.334 0.000 5.520 146 Q HA -0.411 3.829 4.340 -0.248 -0.049 0.275 146 Q C -0.544 175.209 176.000 -0.412 0.000 2.073 146 Q CA 1.397 57.020 55.803 -0.299 0.000 0.524 146 Q CB -0.518 28.079 28.738 -0.235 0.000 0.371 146 Q HN -0.598 7.389 8.270 -0.274 0.119 0.780 147 L N -3.060 117.900 121.223 -0.438 0.000 0.626 147 L HA -0.246 3.973 4.340 -0.202 0.000 0.357 147 L C -1.244 175.332 176.870 -0.490 0.000 1.004 147 L CA 1.351 55.877 54.840 -0.524 0.000 1.223 147 L CB 0.438 41.880 42.059 -1.028 0.000 0.120 147 L HN -0.429 7.440 8.230 -0.423 0.107 0.114 148 R N 2.877 123.194 120.500 -0.304 0.000 2.493 148 R HA 0.158 4.368 4.340 -0.217 0.000 0.404 148 R C -1.761 174.581 176.300 0.070 0.000 0.834 148 R CA -0.087 55.928 56.100 -0.142 0.000 1.056 148 R CB 0.929 31.195 30.300 -0.057 0.000 1.620 148 R HN 0.348 8.517 8.270 -0.168 0.000 0.570 149 G N -0.242 108.645 108.800 0.144 0.000 1.788 149 G HA2 -0.063 4.065 3.960 0.281 0.000 0.267 149 G HA3 -0.063 3.961 3.960 0.108 0.000 0.267 149 G C -2.896 172.105 174.900 0.169 0.000 1.786 149 G CA 0.417 45.641 45.100 0.206 0.000 0.915 149 G HN -0.600 7.694 8.290 0.007 0.000 0.625 150 V N 0.531 120.583 119.914 0.230 0.000 2.546 150 V HA 0.293 4.558 4.120 0.104 -0.083 0.284 150 V C -0.920 175.152 176.094 -0.037 0.000 1.050 150 V CA -4.590 57.772 62.300 0.104 0.000 0.981 150 V CB -0.054 31.832 31.823 0.104 0.000 0.990 150 V HN -0.234 8.126 8.190 0.284 0.000 0.474 151 P HA 0.199 4.743 4.420 -0.003 -0.126 0.278 151 P C -1.752 175.515 177.300 -0.054 0.000 1.238 151 P CA -0.962 62.067 63.100 -0.118 0.000 0.794 151 P CB 1.004 32.449 31.700 -0.426 0.000 0.955 152 A N 2.120 124.954 122.820 0.024 0.000 2.454 152 A HA 0.396 4.622 4.320 -0.156 0.000 0.302 152 A C -2.369 175.105 177.584 -0.183 0.000 1.079 152 A CA -0.886 51.087 52.037 -0.107 0.000 0.731 152 A CB 3.944 22.887 19.000 -0.096 0.000 1.299 152 A HN 0.361 8.593 8.150 0.137 0.000 0.413 153 M N 0.557 119.857 119.600 -0.500 0.000 2.386 153 M HA 1.021 5.592 4.480 -0.261 -0.247 0.293 153 M C -2.100 173.764 176.300 -0.727 0.000 1.120 153 M CA -1.061 53.987 55.300 -0.419 0.000 0.909 153 M CB 4.562 37.076 32.600 -0.144 0.000 1.661 153 M HN 0.350 8.288 8.290 -0.587 0.000 0.452 154 F N 2.700 122.704 119.950 0.090 0.000 2.539 154 F HA 0.346 5.061 4.527 0.082 -0.138 0.328 154 F C -1.306 174.517 175.800 0.040 0.000 1.148 154 F CA -1.699 56.346 58.000 0.075 0.000 0.940 154 F CB 2.660 41.718 39.000 0.096 0.000 1.194 154 F HN 0.954 9.111 8.300 -0.036 0.121 0.438 155 V N 4.818 124.857 119.914 0.209 0.000 2.432 155 V HA 0.130 4.355 4.120 0.065 -0.065 0.275 155 V C 0.728 176.908 176.094 0.144 0.000 1.043 155 V CA -0.982 61.384 62.300 0.111 0.000 0.925 155 V CB -0.091 31.746 31.823 0.023 0.000 0.985 155 V HN 1.267 9.478 8.190 0.248 0.128 0.466 156 N N 6.711 125.462 118.700 0.085 0.000 2.681 156 N HA -0.400 4.558 4.740 0.045 -0.191 0.250 156 N C -0.620 174.942 175.510 0.087 0.000 1.133 156 N CA 1.110 54.204 53.050 0.073 0.000 0.732 156 N CB -0.452 38.076 38.487 0.068 0.000 1.107 156 N HN 0.643 8.895 8.380 0.057 0.162 0.559 157 G N -5.847 103.016 108.800 0.106 0.000 2.371 157 G HA2 -0.422 3.566 3.960 0.047 0.000 0.299 157 G HA3 -0.422 3.537 3.960 -0.002 0.000 0.299 157 G C -0.704 174.220 174.900 0.040 0.000 1.014 157 G CA 1.104 46.233 45.100 0.047 0.000 1.097 157 G HN -0.088 8.242 8.290 0.144 0.047 0.512 158 K N -2.448 118.018 120.400 0.111 0.000 2.706 158 K HA 0.160 4.426 4.320 -0.090 0.000 0.179 158 K C -2.200 174.295 176.600 -0.174 0.000 1.768 158 K CA 0.752 57.050 56.287 0.017 0.000 1.281 158 K CB 2.793 35.409 32.500 0.193 0.000 1.819 158 K HN -0.307 8.061 8.250 0.198 0.000 0.602 159 Y N -0.704 119.672 120.300 0.127 0.000 2.338 159 Y HA 0.360 4.995 4.550 0.142 0.000 0.333 159 Y C -1.808 174.206 175.900 0.190 0.000 0.968 159 Y CA -1.441 56.758 58.100 0.165 0.000 1.123 159 Y CB 2.518 41.100 38.460 0.202 0.000 1.165 159 Y HN -0.370 8.151 8.280 0.401 0.000 0.452 160 Q N 3.246 123.210 119.800 0.273 0.000 2.271 160 Q HA 0.837 5.406 4.340 0.068 -0.189 0.258 160 Q C -1.392 174.648 176.000 0.067 0.000 0.936 160 Q CA -1.960 53.930 55.803 0.144 0.000 0.909 160 Q CB 2.529 31.397 28.738 0.217 0.000 1.253 160 Q HN 0.514 8.894 8.270 0.184 0.000 0.440 161 L N 2.640 123.832 121.223 -0.051 0.000 2.456 161 L HA 0.110 4.596 4.340 0.042 -0.121 0.246 161 L C 0.555 177.404 176.870 -0.035 0.000 1.238 161 L CA 0.320 55.127 54.840 -0.056 0.000 0.826 161 L CB 0.625 42.557 42.059 -0.211 0.000 1.150 161 L HN -0.268 7.877 8.230 -0.142 0.000 0.514 162 N N -1.695 116.998 118.700 -0.011 0.000 2.653 162 N HA 0.365 5.104 4.740 -0.001 0.000 0.261 162 N C -1.991 173.548 175.510 0.049 0.000 1.216 162 N CA -1.793 51.267 53.050 0.018 0.000 0.784 162 N CB 1.166 39.677 38.487 0.040 0.000 1.327 162 N HN -0.231 8.130 8.380 -0.032 0.000 0.539 163 P HA 0.133 4.695 4.420 0.238 0.000 0.257 163 P C 0.618 177.965 177.300 0.078 0.000 1.325 163 P CA -0.111 63.080 63.100 0.151 0.000 0.850 163 P CB 0.117 31.909 31.700 0.152 0.000 1.324 164 Q N 0.233 120.065 119.800 0.053 0.000 2.290 164 Q HA -0.277 4.078 4.340 0.025 0.000 0.211 164 Q C 0.412 176.445 176.000 0.054 0.000 0.991 164 Q CA 1.946 57.774 55.803 0.041 0.000 0.893 164 Q CB -0.079 28.683 28.738 0.040 0.000 0.913 164 Q HN 0.188 8.356 8.270 0.049 0.132 0.428 165 G N -3.530 105.320 108.800 0.083 0.000 5.072 165 G HA2 0.076 4.086 3.960 0.084 0.000 0.208 165 G HA3 0.076 4.082 3.960 0.077 0.000 0.208 165 G C -1.488 173.491 174.900 0.132 0.000 0.804 165 G CA 0.058 45.212 45.100 0.092 0.000 0.619 165 G HN -0.067 8.234 8.290 0.100 0.049 0.427 166 M N 3.029 122.743 119.600 0.189 0.000 2.065 166 M HA 0.185 4.793 4.480 0.213 0.000 0.308 166 M C -1.561 174.904 176.300 0.275 0.000 0.939 166 M CA -1.011 54.452 55.300 0.272 0.000 0.890 166 M CB -0.534 32.319 32.600 0.422 0.000 1.383 166 M HN -0.579 7.819 8.290 0.180 0.000 0.381 167 D N 3.084 123.598 120.400 0.191 0.000 2.968 167 D HA 0.187 4.916 4.640 0.148 0.000 0.301 167 D C 0.074 176.438 176.300 0.107 0.000 1.226 167 D CA 0.583 54.672 54.000 0.148 0.000 0.746 167 D CB 0.959 41.843 40.800 0.141 0.000 1.278 167 D HN 0.285 8.752 8.370 0.162 0.000 0.544 168 T N -1.385 113.238 114.554 0.116 0.000 3.523 168 T HA 0.079 4.474 4.350 0.074 0.000 0.216 168 T C 0.722 175.462 174.700 0.066 0.000 0.922 168 T CA 0.457 62.609 62.100 0.087 0.000 1.558 168 T CB 0.786 69.711 68.868 0.096 0.000 1.424 168 T HN 0.185 8.515 8.240 0.150 0.000 0.452 169 S N -0.368 115.374 115.700 0.069 0.000 2.952 169 S HA 0.091 4.584 4.470 0.038 0.000 0.238 169 S C -1.339 173.293 174.600 0.054 0.000 0.780 169 S CA 0.548 58.777 58.200 0.049 0.000 1.150 169 S CB 0.377 63.601 63.200 0.040 0.000 1.320 169 S HN 0.195 8.557 8.310 0.087 0.000 0.540 170 N N 0.962 119.708 118.700 0.077 0.000 2.685 170 N HA 0.288 5.064 4.740 0.060 0.000 0.252 170 N C -0.642 174.939 175.510 0.118 0.000 1.261 170 N CA 0.392 53.493 53.050 0.085 0.000 0.768 170 N CB 1.222 39.765 38.487 0.092 0.000 1.304 170 N HN 0.016 8.454 8.380 0.095 0.000 0.536 171 M N 1.862 121.506 119.600 0.073 0.000 2.460 171 M HA -0.367 4.165 4.480 0.087 0.000 0.263 171 M C 0.814 177.181 176.300 0.113 0.000 1.071 171 M CA 3.188 58.526 55.300 0.064 0.000 1.096 171 M CB 0.168 32.753 32.600 -0.025 0.000 1.408 171 M HN 0.290 8.606 8.290 0.042 0.000 0.463 172 D N 1.480 121.934 120.400 0.090 0.000 2.075 172 D HA -0.207 4.471 4.640 0.064 0.000 0.196 172 D C 1.788 178.162 176.300 0.123 0.000 0.985 172 D CA 4.154 58.203 54.000 0.083 0.000 0.834 172 D CB -0.618 40.215 40.800 0.056 0.000 0.987 172 D HN 0.032 8.390 8.370 0.073 0.055 0.452 173 V N -0.344 119.647 119.914 0.129 0.000 2.392 173 V HA -0.381 3.800 4.120 0.102 0.000 0.249 173 V C 2.253 178.458 176.094 0.184 0.000 1.059 173 V CA 3.422 65.800 62.300 0.131 0.000 1.051 173 V CB -0.535 31.355 31.823 0.112 0.000 0.658 173 V HN -0.140 8.119 8.190 0.115 0.000 0.455 174 F N 1.548 121.554 119.950 0.093 0.000 2.095 174 F HA -0.394 4.235 4.527 0.169 0.000 0.298 174 F C 1.885 177.763 175.800 0.129 0.000 1.104 174 F CA 4.129 62.209 58.000 0.133 0.000 1.232 174 F CB -0.038 39.039 39.000 0.128 0.000 0.987 174 F HN -0.503 7.992 8.300 0.340 0.009 0.475 175 V N -1.787 118.377 119.914 0.416 0.000 2.626 175 V HA -0.468 3.791 4.120 0.232 0.000 0.252 175 V C 2.490 178.673 176.094 0.150 0.000 1.067 175 V CA 3.635 66.070 62.300 0.225 0.000 1.081 175 V CB -0.915 30.965 31.823 0.096 0.000 0.686 175 V HN -0.065 8.344 8.190 0.365 0.000 0.468 176 Q N 0.241 120.120 119.800 0.132 0.000 2.061 176 Q HA -0.290 4.104 4.340 0.090 0.000 0.195 176 Q C 2.515 178.578 176.000 0.106 0.000 0.967 176 Q CA 3.624 59.487 55.803 0.101 0.000 0.829 176 Q CB 0.201 28.987 28.738 0.081 0.000 0.900 176 Q HN 0.164 8.403 8.270 0.147 0.119 0.450 177 Q N -0.314 119.544 119.800 0.098 0.000 2.096 177 Q HA -0.346 4.080 4.340 0.143 0.000 0.204 177 Q C 2.407 178.436 176.000 0.049 0.000 0.982 177 Q CA 3.497 59.360 55.803 0.100 0.000 0.850 177 Q CB 0.096 28.880 28.738 0.076 0.000 0.901 177 Q HN 0.572 8.784 8.270 0.099 0.117 0.422 178 Y N 0.899 121.104 120.300 -0.158 0.000 2.114 178 Y HA -0.327 4.068 4.550 -0.259 0.000 0.284 178 Y C 1.490 177.325 175.900 -0.107 0.000 1.143 178 Y CA 3.115 61.088 58.100 -0.213 0.000 1.135 178 Y CB -0.195 38.103 38.460 -0.270 0.000 0.980 178 Y HN 0.075 8.282 8.280 0.069 0.114 0.499 179 A N -2.602 120.400 122.820 0.305 0.000 2.024 179 A HA -0.441 4.032 4.320 0.255 0.000 0.220 179 A C 1.864 179.484 177.584 0.061 0.000 1.164 179 A CA 2.870 55.020 52.037 0.189 0.000 0.643 179 A CB -0.880 18.197 19.000 0.127 0.000 0.806 179 A HN -0.335 7.985 8.150 0.284 0.000 0.451 180 D N -2.368 118.063 120.400 0.051 0.000 2.162 180 D HA -0.144 4.534 4.640 0.062 0.000 0.203 180 D C 1.993 178.263 176.300 -0.051 0.000 0.967 180 D CA 3.538 57.572 54.000 0.057 0.000 0.840 180 D CB 0.221 41.113 40.800 0.153 0.000 0.972 180 D HN 0.115 8.399 8.370 0.077 0.132 0.482 181 T N 2.264 116.672 114.554 -0.244 0.000 2.821 181 T HA -0.282 3.586 4.350 -0.802 0.000 0.267 181 T C 2.152 176.574 174.700 -0.463 0.000 1.046 181 T CA 4.132 65.881 62.100 -0.586 0.000 1.139 181 T CB -0.386 68.051 68.868 -0.718 0.000 0.871 181 T HN -0.009 8.032 8.240 -0.183 0.090 0.454 182 V N 1.841 121.553 119.914 -0.335 0.000 2.548 182 V HA -0.414 3.514 4.120 -0.321 0.000 0.249 182 V C 1.450 177.435 176.094 -0.182 0.000 1.055 182 V CA 4.253 66.400 62.300 -0.255 0.000 1.065 182 V CB -0.620 31.125 31.823 -0.129 0.000 0.681 182 V HN -0.150 7.868 8.190 -0.288 0.000 0.462 183 K N 0.318 120.656 120.400 -0.103 0.000 2.002 183 K HA -0.323 3.974 4.320 -0.039 0.000 0.209 183 K C 2.200 178.772 176.600 -0.048 0.000 1.048 183 K CA 3.376 59.637 56.287 -0.043 0.000 0.930 183 K CB 0.015 32.523 32.500 0.013 0.000 0.714 183 K HN -0.447 7.672 8.250 -0.085 0.079 0.438 184 Y N -1.293 118.924 120.300 -0.138 0.000 2.263 184 Y HA -0.214 4.278 4.550 -0.097 0.000 0.292 184 Y C 2.061 177.843 175.900 -0.198 0.000 1.130 184 Y CA 1.780 59.793 58.100 -0.144 0.000 1.179 184 Y CB 0.078 38.459 38.460 -0.131 0.000 0.998 184 Y HN -0.378 7.919 8.280 0.029 0.000 0.532 185 L N -1.108 119.559 121.223 -0.927 0.000 2.261 185 L HA -0.391 3.128 4.340 -1.368 0.000 0.216 185 L C 2.385 178.956 176.870 -0.498 0.000 1.114 185 L CA 2.818 57.104 54.840 -0.923 0.000 0.777 185 L CB -1.573 40.102 42.059 -0.641 0.000 0.910 185 L HN 0.183 7.920 8.230 -0.645 0.105 0.440 186 S N -1.073 114.439 115.700 -0.314 0.000 2.423 186 S HA -0.212 4.166 4.470 -0.153 0.000 0.231 186 S C 1.232 175.744 174.600 -0.148 0.000 1.014 186 S CA 2.432 60.529 58.200 -0.172 0.000 0.965 186 S CB 0.168 63.308 63.200 -0.101 0.000 0.785 186 S HN -0.449 7.533 8.310 -0.294 0.152 0.495 187 E N -0.538 119.567 120.200 -0.158 0.000 2.368 187 E HA 0.013 4.335 4.350 -0.046 0.000 0.188 187 E C 0.252 176.788 176.600 -0.107 0.000 1.061 187 E CA -0.493 55.866 56.400 -0.068 0.000 0.933 187 E CB -0.283 29.444 29.700 0.044 0.000 1.091 187 E HN -0.220 7.853 8.360 -0.209 0.161 0.458 188 K N -1.712 118.544 120.400 -0.239 0.000 2.063 188 K HA -0.172 3.953 4.320 -0.326 0.000 0.208 188 K C 0.772 177.296 176.600 -0.126 0.000 1.048 188 K CA 1.046 57.165 56.287 -0.280 0.000 0.928 188 K CB -0.084 32.194 32.500 -0.370 0.000 0.713 188 K HN -0.485 7.417 8.250 -0.269 0.187 0.442 189 K N 0.000 120.354 120.400 -0.077 0.000 2.780 189 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 189 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 189 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 189 K HN 0.000 8.198 8.250 -0.087 0.000 0.543