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 1jr6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSVTVPHPNI EEVALSTTGE IPFYGKAIPL EVIKGGRHLI FCHSKKKCDE DATA SEQUENCE LAAKLVALGI NAVAYYRGLD VSVIPTNGDV VVVATDALMT GFTGDFDSVI DATA SEQUENCE DCNTSDGKPQ DAVSRTQRRG RTGRGKPGIY RFVAPGER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 1 G C 0.000 174.884 174.900 -0.026 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 2 S N 1.771 117.453 115.700 -0.030 0.000 2.437 2 S HA 0.342 4.794 4.470 -0.030 0.000 0.305 2 S C -0.597 173.980 174.600 -0.039 0.000 1.109 2 S CA -0.301 57.879 58.200 -0.033 0.000 1.099 2 S CB 0.910 64.089 63.200 -0.035 0.000 1.004 2 S HN -0.031 8.260 8.310 -0.032 0.000 0.475 3 V N 3.236 123.126 119.914 -0.039 0.000 2.293 3 V HA 0.336 4.425 4.120 -0.050 0.000 0.275 3 V C -0.540 175.522 176.094 -0.054 0.000 1.021 3 V CA -0.761 61.511 62.300 -0.047 0.000 0.815 3 V CB 0.367 32.165 31.823 -0.043 0.000 1.025 3 V HN 0.110 8.278 8.190 -0.035 0.000 0.448 4 T N 4.579 119.095 114.554 -0.063 0.000 2.907 4 T HA 0.054 4.373 4.350 -0.052 0.000 0.298 4 T C 0.382 175.020 174.700 -0.103 0.000 1.017 4 T CA -0.527 61.533 62.100 -0.067 0.000 1.118 4 T CB 0.681 69.513 68.868 -0.060 0.000 0.948 4 T HN 0.051 8.253 8.240 -0.064 0.000 0.531 5 V N 3.194 123.049 119.914 -0.099 0.000 2.811 5 V HA 0.192 4.233 4.120 -0.131 0.000 0.302 5 V C -0.875 175.022 176.094 -0.328 0.000 1.063 5 V CA -3.460 58.755 62.300 -0.142 0.000 1.088 5 V CB 0.883 32.660 31.823 -0.076 0.000 0.982 5 V HN -0.020 8.133 8.190 -0.062 0.000 0.485 6 P HA 0.203 4.058 4.420 -0.941 0.000 0.296 6 P C -1.571 175.308 177.300 -0.701 0.000 1.295 6 P CA -0.140 62.571 63.100 -0.649 0.000 0.754 6 P CB 0.556 32.081 31.700 -0.292 0.000 1.311 7 H N -8.580 110.474 119.070 -0.027 0.000 5.420 7 H HA 0.223 4.774 4.556 -0.009 0.000 0.806 7 H C -1.676 173.651 175.328 -0.002 0.000 1.944 7 H CA -1.668 54.371 56.048 -0.016 0.000 1.511 7 H CB -1.113 28.633 29.762 -0.026 0.000 3.954 7 H HN -0.085 8.009 8.280 -0.310 0.000 0.682 8 P HA 0.011 4.500 4.420 0.116 0.000 0.229 8 P C -0.127 177.228 177.300 0.091 0.000 1.160 8 P CA 1.072 64.233 63.100 0.101 0.000 0.777 8 P CB 0.305 32.038 31.700 0.054 0.000 0.814 9 N N -2.382 116.373 118.700 0.092 0.000 2.309 9 N HA -0.141 4.634 4.740 0.059 0.000 0.182 9 N C -0.954 174.599 175.510 0.072 0.000 1.018 9 N CA 1.888 54.980 53.050 0.071 0.000 0.876 9 N CB 0.099 38.627 38.487 0.067 0.000 0.972 9 N HN 0.068 8.462 8.380 0.106 0.049 0.434 10 I N -1.960 118.656 120.570 0.076 0.000 2.412 10 I HA 0.295 4.770 4.170 0.077 -0.259 0.296 10 I C -1.388 174.774 176.117 0.077 0.000 0.987 10 I CA -1.040 60.300 61.300 0.066 0.000 1.180 10 I CB 2.092 40.105 38.000 0.022 0.000 1.340 10 I HN -0.800 7.438 8.210 0.096 0.029 0.455 11 E N 7.121 127.379 120.200 0.095 0.000 2.259 11 E HA 0.097 4.503 4.350 0.094 0.000 0.281 11 E C -1.277 175.406 176.600 0.139 0.000 1.037 11 E CA -1.184 55.278 56.400 0.103 0.000 0.854 11 E CB 1.932 31.687 29.700 0.091 0.000 1.051 11 E HN 0.916 9.227 8.360 0.099 0.108 0.409 12 E N 5.696 125.982 120.200 0.144 0.000 2.259 12 E HA 0.244 4.880 4.350 0.274 -0.122 0.281 12 E C -0.969 175.766 176.600 0.225 0.000 1.027 12 E CA 0.276 56.808 56.400 0.219 0.000 0.838 12 E CB 1.244 31.058 29.700 0.190 0.000 1.066 12 E HN 0.311 8.745 8.360 0.123 0.000 0.401 13 V N 3.226 123.280 119.914 0.233 0.000 3.001 13 V HA 0.267 4.429 4.120 0.069 0.000 0.314 13 V C -1.611 174.356 176.094 -0.212 0.000 1.099 13 V CA -2.575 59.761 62.300 0.060 0.000 0.989 13 V CB 3.947 35.787 31.823 0.030 0.000 1.040 13 V HN 1.064 9.350 8.190 0.331 0.103 0.434 14 A N 2.870 125.508 122.820 -0.304 0.000 2.273 14 A HA 0.253 3.580 4.320 -1.655 0.000 0.320 14 A C -0.930 176.415 177.584 -0.399 0.000 1.358 14 A CA -1.512 50.117 52.037 -0.679 0.000 0.910 14 A CB 0.169 18.998 19.000 -0.284 0.000 1.159 14 A HN 0.080 8.150 8.150 -0.135 0.000 0.526 15 L N 5.430 126.400 121.223 -0.421 0.000 2.525 15 L HA -0.137 4.135 4.340 -0.113 0.000 0.278 15 L C -0.637 176.181 176.870 -0.087 0.000 1.218 15 L CA 1.336 56.084 54.840 -0.152 0.000 0.878 15 L CB 0.959 42.992 42.059 -0.043 0.000 1.127 15 L HN -0.222 7.603 8.230 -0.675 0.000 0.492 16 S N 4.073 119.750 115.700 -0.038 0.000 2.806 16 S HA 0.259 4.725 4.470 -0.007 0.000 0.306 16 S C -0.801 173.805 174.600 0.009 0.000 1.167 16 S CA -1.684 56.508 58.200 -0.013 0.000 0.847 16 S CB 2.339 65.525 63.200 -0.022 0.000 1.216 16 S HN -0.084 8.205 8.310 -0.034 0.000 0.532 17 T N -0.286 114.275 114.554 0.012 0.000 4.219 17 T HA 0.043 4.504 4.350 0.025 -0.097 0.263 17 T C -1.075 173.628 174.700 0.007 0.000 1.217 17 T CA 0.148 62.258 62.100 0.016 0.000 1.145 17 T CB -0.991 67.886 68.868 0.015 0.000 1.298 17 T HN 0.141 8.387 8.240 0.010 0.000 0.999 18 T N 6.717 121.273 114.554 0.002 0.000 3.170 18 T HA 0.179 4.526 4.350 -0.005 0.000 0.315 18 T C -1.850 172.843 174.700 -0.013 0.000 0.967 18 T CA -0.378 61.718 62.100 -0.007 0.000 1.024 18 T CB 2.507 71.368 68.868 -0.012 0.000 1.018 18 T HN -0.092 8.114 8.240 0.006 0.039 0.449 19 G N 4.022 112.814 108.800 -0.013 0.000 2.320 19 G HA2 -0.085 3.859 3.960 -0.027 0.000 0.274 19 G HA3 -0.085 3.988 3.960 -0.028 -0.129 0.274 19 G C -2.272 172.617 174.900 -0.017 0.000 1.324 19 G CA 0.405 45.492 45.100 -0.022 0.000 0.957 19 G HN -0.546 7.738 8.290 -0.010 0.000 0.481 20 E N -0.718 119.468 120.200 -0.024 0.000 2.453 20 E HA 0.279 4.621 4.350 -0.014 0.000 0.211 20 E C -0.655 175.934 176.600 -0.018 0.000 0.897 20 E CA -0.435 55.954 56.400 -0.019 0.000 1.063 20 E CB 2.320 32.005 29.700 -0.024 0.000 1.080 20 E HN 0.094 8.434 8.360 -0.033 0.000 0.512 21 I N 1.802 122.357 120.570 -0.025 0.000 2.287 21 I HA 0.371 4.530 4.170 -0.019 0.000 0.290 21 I C -3.075 173.048 176.117 0.011 0.000 1.069 21 I CA -3.795 57.491 61.300 -0.022 0.000 1.237 21 I CB 1.313 39.280 38.000 -0.055 0.000 1.418 21 I HN -0.906 7.283 8.210 -0.034 0.000 0.481 22 P HA 0.121 4.701 4.420 0.053 -0.128 0.269 22 P C -1.379 175.982 177.300 0.102 0.000 1.209 22 P CA -0.013 63.113 63.100 0.043 0.000 0.776 22 P CB 0.421 32.126 31.700 0.008 0.000 0.876 23 F N 4.436 124.313 119.950 -0.123 0.000 3.395 23 F HA -0.011 4.247 4.527 -0.448 0.000 0.382 23 F C -2.667 173.066 175.800 -0.111 0.000 1.264 23 F CA 0.021 57.872 58.000 -0.249 0.000 1.277 23 F CB 1.855 40.773 39.000 -0.138 0.000 1.780 23 F HN 0.489 8.754 8.300 0.118 0.106 0.691 24 Y N 2.145 122.232 120.300 -0.355 0.000 2.994 24 Y HA -0.290 4.140 4.550 -0.201 0.000 0.168 24 Y C 0.155 175.976 175.900 -0.132 0.000 1.648 24 Y CA -0.008 57.908 58.100 -0.306 0.000 0.924 24 Y CB -1.607 36.510 38.460 -0.572 0.000 1.415 24 Y HN 0.360 8.206 8.280 -0.724 0.000 0.391 25 G N -3.747 105.085 108.800 0.053 0.000 2.200 25 G HA2 -0.384 3.597 3.960 0.035 0.000 0.267 25 G HA3 -0.384 3.606 3.960 0.051 0.000 0.267 25 G C -1.443 173.490 174.900 0.055 0.000 0.993 25 G CA 0.351 45.480 45.100 0.048 0.000 0.701 25 G HN 0.201 8.507 8.290 0.026 0.000 0.524 26 K N -2.623 117.821 120.400 0.073 0.000 2.443 26 K HA 0.311 4.672 4.320 0.068 0.000 0.251 26 K C -2.591 174.073 176.600 0.107 0.000 0.972 26 K CA -1.868 54.478 56.287 0.098 0.000 0.833 26 K CB 2.765 35.361 32.500 0.160 0.000 1.317 26 K HN -0.749 7.357 8.250 0.061 0.181 0.441 27 A N 1.554 124.419 122.820 0.075 0.000 2.293 27 A HA 0.453 4.923 4.320 0.063 -0.112 0.312 27 A C -1.072 176.531 177.584 0.032 0.000 1.309 27 A CA -1.509 50.559 52.037 0.052 0.000 0.839 27 A CB 1.317 20.331 19.000 0.023 0.000 1.155 27 A HN 0.549 8.610 8.150 0.057 0.123 0.501 28 I N 4.755 125.341 120.570 0.026 0.000 2.494 28 I HA 0.052 4.200 4.170 -0.038 0.000 0.289 28 I C -1.985 174.095 176.117 -0.061 0.000 1.106 28 I CA -1.701 59.574 61.300 -0.042 0.000 1.369 28 I CB 0.907 38.837 38.000 -0.117 0.000 1.410 28 I HN 0.273 8.517 8.210 0.055 0.000 0.523 29 P HA 0.136 4.520 4.420 -0.050 0.006 0.271 29 P C 0.803 178.046 177.300 -0.095 0.000 1.226 29 P CA -0.670 62.392 63.100 -0.064 0.000 0.765 29 P CB 0.799 32.467 31.700 -0.055 0.000 0.835 30 L N 3.757 124.928 121.223 -0.087 0.000 2.349 30 L HA -0.443 3.819 4.340 -0.130 0.000 0.220 30 L C 1.535 178.325 176.870 -0.133 0.000 1.130 30 L CA 3.202 57.977 54.840 -0.109 0.000 0.791 30 L CB -0.642 41.371 42.059 -0.076 0.000 0.918 30 L HN 0.513 8.703 8.230 -0.067 0.000 0.444 31 E N -1.613 118.523 120.200 -0.107 0.000 2.331 31 E HA -0.256 4.042 4.350 -0.085 0.000 0.199 31 E C 1.165 177.662 176.600 -0.172 0.000 1.008 31 E CA 2.350 58.688 56.400 -0.104 0.000 0.843 31 E CB -1.157 28.504 29.700 -0.065 0.000 0.761 31 E HN 0.287 8.545 8.360 -0.086 0.051 0.507 32 V N -7.057 112.716 119.914 -0.235 0.000 2.992 32 V HA 0.012 3.971 4.120 -0.268 0.000 0.250 32 V C 0.304 175.892 176.094 -0.843 0.000 1.090 32 V CA 1.839 63.927 62.300 -0.353 0.000 1.101 32 V CB 0.971 32.660 31.823 -0.224 0.000 0.743 32 V HN 0.083 7.988 8.190 -0.195 0.168 0.468 33 I N -7.635 112.549 120.570 -0.644 0.000 4.312 33 I HA 0.381 3.844 4.170 -1.178 0.000 0.324 33 I C -0.820 175.116 176.117 -0.301 0.000 1.298 33 I CA -0.491 60.416 61.300 -0.655 0.000 1.231 33 I CB 1.612 39.445 38.000 -0.278 0.000 1.152 33 I HN -0.777 7.090 8.210 -0.387 0.111 0.421 34 K N 1.359 121.628 120.400 -0.218 0.000 2.118 34 K HA 0.098 4.402 4.320 -0.026 0.000 0.267 34 K C 0.377 176.967 176.600 -0.017 0.000 0.991 34 K CA -0.346 55.900 56.287 -0.070 0.000 0.916 34 K CB 1.427 33.886 32.500 -0.070 0.000 1.041 34 K HN 0.105 8.082 8.250 -0.254 0.120 0.455 35 G N 2.474 111.290 108.800 0.026 0.000 2.201 35 G HA2 -0.223 3.755 3.960 0.017 0.000 0.212 35 G HA3 -0.223 3.764 3.960 0.045 0.000 0.212 35 G C -1.248 173.691 174.900 0.065 0.000 0.994 35 G CA -0.228 44.897 45.100 0.041 0.000 0.644 35 G HN 0.166 8.520 8.290 0.018 -0.054 0.508 36 G N -0.280 108.579 108.800 0.099 0.000 2.485 36 G HA2 0.068 4.051 3.960 -0.028 0.000 0.182 36 G HA3 0.068 4.016 3.960 -0.020 0.000 0.182 36 G C -2.463 172.424 174.900 -0.021 0.000 1.172 36 G CA 0.268 45.375 45.100 0.010 0.000 0.996 36 G HN -0.825 7.486 8.290 0.136 0.060 0.496 37 R N 1.229 121.584 120.500 -0.241 0.000 2.445 37 R HA 0.670 5.170 4.340 -0.165 -0.259 0.308 37 R C -1.093 174.907 176.300 -0.501 0.000 0.961 37 R CA -1.562 54.336 56.100 -0.337 0.000 0.862 37 R CB 2.243 32.207 30.300 -0.559 0.000 1.144 37 R HN -0.186 8.039 8.270 -0.326 -0.151 0.447 38 H N 1.716 120.774 119.070 -0.020 0.000 2.895 38 H HA 0.539 5.321 4.556 0.217 -0.095 0.373 38 H C -2.352 173.115 175.328 0.231 0.000 1.174 38 H CA -0.679 55.450 56.048 0.134 0.000 1.144 38 H CB 4.779 34.538 29.762 -0.004 0.000 1.793 38 H HN -0.089 8.245 8.280 0.091 0.000 0.551 39 L N 2.356 123.710 121.223 0.218 0.000 2.305 39 L HA 0.717 5.243 4.340 -0.053 -0.218 0.284 39 L C -2.011 174.648 176.870 -0.351 0.000 1.013 39 L CA -1.400 53.336 54.840 -0.173 0.000 0.819 39 L CB 2.543 44.196 42.059 -0.677 0.000 1.227 39 L HN 0.106 8.441 8.230 0.175 0.000 0.417 40 I N 6.006 126.386 120.570 -0.317 0.000 2.336 40 I HA 0.297 4.459 4.170 -0.292 -0.167 0.292 40 I C -1.455 174.494 176.117 -0.281 0.000 0.991 40 I CA -1.111 60.008 61.300 -0.301 0.000 1.227 40 I CB 1.535 39.378 38.000 -0.261 0.000 1.366 40 I HN 1.197 9.131 8.210 -0.229 0.138 0.466 41 F N 6.225 126.168 119.950 -0.011 0.000 2.411 41 F HA 0.478 5.304 4.527 0.078 -0.253 0.355 41 F C 0.167 176.107 175.800 0.233 0.000 1.117 41 F CA -0.748 57.308 58.000 0.094 0.000 1.139 41 F CB 1.160 40.215 39.000 0.093 0.000 1.120 41 F HN 0.531 8.754 8.300 0.054 0.110 0.493 42 C N 3.598 123.159 119.300 0.435 0.000 2.562 42 C HA 0.146 4.957 4.460 0.584 0.000 0.332 42 C C -0.792 174.372 174.990 0.290 0.000 1.201 42 C CA -1.092 58.165 59.018 0.399 0.000 1.803 42 C CB 4.469 32.378 27.740 0.282 0.000 2.328 42 C HN 0.072 8.437 8.230 0.400 0.105 0.500 43 H N -1.563 117.661 119.070 0.258 0.000 2.652 43 H HA 0.231 4.860 4.556 0.121 0.000 0.274 43 H C -0.915 174.480 175.328 0.111 0.000 1.021 43 H CA -1.085 55.036 56.048 0.121 0.000 1.187 43 H CB 0.494 30.250 29.762 -0.010 0.000 1.505 43 H HN 0.305 8.495 8.280 -0.150 0.000 0.530 44 S N -2.714 112.878 115.700 -0.181 0.000 2.541 44 S HA 0.403 4.906 4.470 0.055 0.000 0.280 44 S C -0.039 174.518 174.600 -0.070 0.000 1.112 44 S CA -2.289 55.875 58.200 -0.059 0.000 0.925 44 S CB 2.846 65.974 63.200 -0.120 0.000 1.067 44 S HN -0.566 7.541 8.310 -0.250 0.053 0.479 45 K N 4.375 124.699 120.400 -0.127 0.000 2.062 45 K HA -0.255 3.835 4.320 -0.384 0.000 0.205 45 K C 1.737 178.167 176.600 -0.284 0.000 1.051 45 K CA 3.255 59.329 56.287 -0.355 0.000 0.941 45 K CB -0.248 31.953 32.500 -0.498 0.000 0.719 45 K HN 0.694 8.889 8.250 -0.092 0.000 0.440 46 K N -3.201 117.101 120.400 -0.164 0.000 2.152 46 K HA -0.298 3.957 4.320 -0.109 0.000 0.206 46 K C 2.289 178.858 176.600 -0.052 0.000 1.048 46 K CA 3.553 59.782 56.287 -0.096 0.000 0.933 46 K CB -0.465 32.004 32.500 -0.052 0.000 0.721 46 K HN 0.009 8.180 8.250 -0.131 0.000 0.447 47 K N -0.727 119.648 120.400 -0.042 0.000 2.103 47 K HA -0.187 4.119 4.320 -0.023 0.000 0.204 47 K C 1.703 178.318 176.600 0.025 0.000 1.052 47 K CA 2.591 58.868 56.287 -0.016 0.000 0.945 47 K CB -0.815 31.668 32.500 -0.028 0.000 0.722 47 K HN -0.197 8.000 8.250 -0.058 0.018 0.443 48 C N -2.359 116.970 119.300 0.048 0.000 2.422 48 C HA -0.289 4.249 4.460 0.129 0.000 0.279 48 C C 1.972 177.044 174.990 0.138 0.000 1.305 48 C CA 4.652 63.753 59.018 0.138 0.000 1.757 48 C CB -1.026 26.879 27.740 0.275 0.000 1.962 48 C HN -0.529 7.611 8.230 0.005 0.094 0.499 49 D N 0.163 120.620 120.400 0.094 0.000 2.084 49 D HA -0.207 4.515 4.640 0.138 0.000 0.196 49 D C 2.232 178.561 176.300 0.048 0.000 0.985 49 D CA 3.990 58.043 54.000 0.089 0.000 0.826 49 D CB -0.200 40.626 40.800 0.043 0.000 0.978 49 D HN -0.588 7.690 8.370 0.032 0.110 0.456 50 E N 0.056 120.271 120.200 0.024 0.000 2.046 50 E HA -0.216 4.140 4.350 0.011 0.000 0.190 50 E C 2.662 179.268 176.600 0.009 0.000 0.982 50 E CA 2.664 59.070 56.400 0.011 0.000 0.800 50 E CB 0.121 29.820 29.700 -0.002 0.000 0.756 50 E HN -0.809 7.560 8.360 0.016 0.000 0.449 51 L N -0.482 120.747 121.223 0.011 0.000 2.079 51 L HA -0.345 3.986 4.340 -0.015 0.000 0.210 51 L C 1.947 178.814 176.870 -0.005 0.000 1.081 51 L CA 2.908 57.746 54.840 -0.003 0.000 0.752 51 L CB -0.974 41.089 42.059 0.007 0.000 0.896 51 L HN 0.485 8.619 8.230 0.016 0.105 0.433 52 A N -1.638 121.195 122.820 0.020 0.000 1.855 52 A HA -0.302 4.022 4.320 0.007 0.000 0.213 52 A C 1.348 178.940 177.584 0.013 0.000 1.195 52 A CA 2.753 54.803 52.037 0.021 0.000 0.610 52 A CB -0.605 18.426 19.000 0.051 0.000 0.837 52 A HN -0.456 7.706 8.150 0.040 0.011 0.444 53 A N -1.525 121.306 122.820 0.018 0.000 1.933 53 A HA -0.397 3.929 4.320 0.010 0.000 0.218 53 A C 1.623 179.207 177.584 0.001 0.000 1.175 53 A CA 2.988 55.032 52.037 0.011 0.000 0.628 53 A CB -0.835 18.174 19.000 0.015 0.000 0.814 53 A HN -0.487 7.680 8.150 0.028 0.000 0.444 54 K N -1.306 119.092 120.400 -0.003 0.000 2.063 54 K HA -0.290 4.025 4.320 -0.008 0.000 0.208 54 K C 2.142 178.733 176.600 -0.016 0.000 1.048 54 K CA 2.994 59.275 56.287 -0.010 0.000 0.928 54 K CB 0.043 32.535 32.500 -0.014 0.000 0.713 54 K HN -0.007 8.125 8.250 0.001 0.119 0.442 55 L N -0.582 120.629 121.223 -0.020 0.000 2.042 55 L HA -0.312 4.007 4.340 -0.035 0.000 0.210 55 L C 2.275 179.133 176.870 -0.019 0.000 1.076 55 L CA 2.803 57.627 54.840 -0.027 0.000 0.749 55 L CB -0.558 41.483 42.059 -0.030 0.000 0.893 55 L HN -0.623 7.596 8.230 -0.019 0.000 0.432 56 V N -2.401 117.506 119.914 -0.011 0.000 2.469 56 V HA -0.415 3.891 4.120 -0.009 -0.191 0.251 56 V C 1.765 177.853 176.094 -0.010 0.000 1.064 56 V CA 4.087 66.382 62.300 -0.009 0.000 1.066 56 V CB -0.537 31.284 31.823 -0.004 0.000 0.667 56 V HN -0.623 7.476 8.190 -0.008 0.086 0.461 57 A N -1.298 121.516 122.820 -0.011 0.000 1.970 57 A HA -0.127 4.188 4.320 -0.009 0.000 0.216 57 A C 1.656 179.231 177.584 -0.014 0.000 1.170 57 A CA 2.255 54.285 52.037 -0.011 0.000 0.645 57 A CB -0.374 18.620 19.000 -0.009 0.000 0.816 57 A HN -0.495 7.515 8.150 -0.010 0.134 0.447 58 L N -3.972 117.240 121.223 -0.018 0.000 2.217 58 L HA -0.149 4.179 4.340 -0.020 0.000 0.211 58 L C 1.249 178.107 176.870 -0.021 0.000 1.107 58 L CA 0.887 55.714 54.840 -0.022 0.000 0.783 58 L CB -0.146 41.895 42.059 -0.030 0.000 0.919 58 L HN -0.447 7.660 8.230 -0.019 0.111 0.442 59 G N -3.112 105.676 108.800 -0.019 0.000 2.198 59 G HA2 -0.234 3.717 3.960 -0.015 0.000 0.156 59 G HA3 -0.234 3.715 3.960 -0.018 0.000 0.156 59 G C -1.429 173.460 174.900 -0.018 0.000 1.012 59 G CA -0.510 44.580 45.100 -0.017 0.000 0.692 59 G HN -0.280 7.869 8.290 -0.018 0.130 0.492 60 I N -0.493 120.065 120.570 -0.021 0.000 2.460 60 I HA 0.029 4.189 4.170 -0.017 0.000 0.298 60 I C -2.338 173.771 176.117 -0.014 0.000 0.989 60 I CA -1.244 60.045 61.300 -0.019 0.000 1.173 60 I CB 2.343 40.325 38.000 -0.030 0.000 1.338 60 I HN -0.123 8.073 8.210 -0.023 0.000 0.456 61 N N 4.304 122.998 118.700 -0.009 0.000 2.415 61 N HA 0.070 4.807 4.740 -0.005 0.000 0.246 61 N C -2.073 173.437 175.510 0.001 0.000 1.078 61 N CA -0.241 52.806 53.050 -0.005 0.000 0.942 61 N CB 1.060 39.542 38.487 -0.008 0.000 1.140 61 N HN -0.193 8.182 8.380 -0.009 0.000 0.501 62 A N 5.242 128.064 122.820 0.003 0.000 2.350 62 A HA 1.048 5.627 4.320 0.015 -0.250 0.324 62 A C -1.497 176.103 177.584 0.026 0.000 1.118 62 A CA -1.929 50.114 52.037 0.011 0.000 0.783 62 A CB 3.100 22.097 19.000 -0.005 0.000 1.236 62 A HN -0.120 8.030 8.150 0.001 0.000 0.457 63 V N 0.808 120.748 119.914 0.044 0.000 2.823 63 V HA 0.223 4.371 4.120 0.047 0.000 0.312 63 V C -1.710 174.432 176.094 0.080 0.000 1.072 63 V CA -1.294 61.043 62.300 0.062 0.000 0.937 63 V CB 4.114 35.990 31.823 0.089 0.000 1.013 63 V HN 0.633 8.851 8.190 0.046 0.000 0.430 64 A N 4.945 127.808 122.820 0.072 0.000 2.287 64 A HA 0.625 5.320 4.320 0.144 -0.289 0.317 64 A C -1.611 175.937 177.584 -0.060 0.000 1.220 64 A CA -1.769 50.336 52.037 0.113 0.000 0.835 64 A CB 1.787 20.921 19.000 0.223 0.000 1.180 64 A HN 0.198 8.373 8.150 0.042 0.000 0.500 65 Y N 6.380 126.614 120.300 -0.111 0.000 2.393 65 Y HA 0.223 4.455 4.550 -0.530 0.000 0.341 65 Y C -2.237 173.574 175.900 -0.148 0.000 0.988 65 Y CA -0.021 57.911 58.100 -0.280 0.000 1.078 65 Y CB 3.709 42.125 38.460 -0.074 0.000 1.203 65 Y HN -0.382 8.033 8.280 0.224 0.000 0.453 66 Y N 0.113 120.420 120.300 0.011 0.000 2.818 66 Y HA 0.145 4.811 4.550 0.193 0.000 0.341 66 Y C -2.928 172.981 175.900 0.016 0.000 1.283 66 Y CA -1.982 56.172 58.100 0.090 0.000 1.075 66 Y CB 1.314 39.811 38.460 0.062 0.000 1.370 66 Y HN -0.182 7.415 8.280 -1.139 0.000 0.448 67 R N 0.851 121.557 120.500 0.343 0.000 2.486 67 R HA -0.332 4.102 4.340 0.156 0.000 0.303 67 R C 0.403 176.835 176.300 0.220 0.000 0.958 67 R CA 1.744 57.970 56.100 0.211 0.000 1.077 67 R CB -0.024 30.374 30.300 0.163 0.000 0.921 67 R HN 0.246 8.720 8.270 0.341 0.000 0.406 68 G N 4.553 113.410 108.800 0.095 0.000 2.204 68 G HA2 -0.273 3.703 3.960 0.026 0.000 0.244 68 G HA3 -0.273 3.752 3.960 0.107 0.000 0.244 68 G C -1.507 173.392 174.900 -0.000 0.000 1.062 68 G CA -0.106 45.034 45.100 0.065 0.000 0.798 68 G HN 0.328 8.654 8.290 0.060 0.000 0.496 69 L N -1.545 119.526 121.223 -0.255 0.000 2.333 69 L HA 0.360 4.475 4.340 -0.375 0.000 0.269 69 L C -1.361 175.212 176.870 -0.495 0.000 1.010 69 L CA -1.249 53.245 54.840 -0.576 0.000 0.818 69 L CB 2.128 43.389 42.059 -1.330 0.000 1.306 69 L HN -0.506 7.569 8.230 -0.258 0.000 0.430 70 D N 1.812 121.984 120.400 -0.380 0.000 2.225 70 D HA 0.150 4.696 4.640 -0.156 0.000 0.249 70 D C -0.283 175.910 176.300 -0.179 0.000 1.052 70 D CA -0.680 53.193 54.000 -0.212 0.000 0.909 70 D CB 2.078 42.807 40.800 -0.117 0.000 1.186 70 D HN 0.062 8.217 8.370 -0.358 0.000 0.431 71 V N -2.721 117.180 119.914 -0.022 0.000 2.434 71 V HA -0.116 4.232 4.120 0.381 0.000 0.281 71 V C -0.367 175.765 176.094 0.062 0.000 1.005 71 V CA 1.658 64.033 62.300 0.126 0.000 1.089 71 V CB -0.094 31.772 31.823 0.071 0.000 0.978 71 V HN 0.162 8.340 8.190 -0.020 0.000 0.474 72 S N 6.892 122.654 115.700 0.104 0.000 2.651 72 S HA 0.080 4.565 4.470 0.024 0.000 0.259 72 S C -0.481 174.164 174.600 0.075 0.000 1.073 72 S CA 0.196 58.427 58.200 0.052 0.000 1.090 72 S CB 1.080 64.288 63.200 0.015 0.000 1.042 72 S HN 0.423 8.865 8.310 0.219 0.000 0.581 73 V N 1.944 121.941 119.914 0.138 0.000 2.740 73 V HA -0.188 3.993 4.120 0.102 0.000 0.303 73 V C -0.866 175.268 176.094 0.067 0.000 1.054 73 V CA 0.822 63.194 62.300 0.121 0.000 1.106 73 V CB 0.489 32.424 31.823 0.188 0.000 0.957 73 V HN -0.418 7.906 8.190 0.224 0.000 0.486 74 I N 0.125 120.720 120.570 0.042 0.000 2.583 74 I HA 0.378 4.549 4.170 0.000 0.000 0.276 74 I C -1.657 174.448 176.117 -0.019 0.000 1.089 74 I CA -3.649 57.655 61.300 0.006 0.000 1.103 74 I CB 1.530 39.526 38.000 -0.007 0.000 1.209 74 I HN -0.180 8.055 8.210 0.041 0.000 0.484 75 P HA 0.412 4.735 4.420 -0.162 0.000 0.227 75 P C -1.217 176.037 177.300 -0.076 0.000 1.801 75 P CA -0.676 62.370 63.100 -0.091 0.000 0.971 75 P CB -1.096 30.567 31.700 -0.061 0.000 1.653 76 T N -0.991 113.528 114.554 -0.057 0.000 2.954 76 T HA 0.044 4.365 4.350 -0.048 0.000 0.252 76 T C -0.789 173.880 174.700 -0.051 0.000 0.983 76 T CA -0.553 61.518 62.100 -0.048 0.000 0.941 76 T CB 0.722 69.569 68.868 -0.035 0.000 1.141 76 T HN -0.485 7.630 8.240 -0.051 0.094 0.500 77 N N -1.217 117.452 118.700 -0.052 0.000 2.961 77 N HA 0.031 4.741 4.740 -0.049 0.000 0.245 77 N C -1.591 173.891 175.510 -0.045 0.000 1.404 77 N CA 0.631 53.654 53.050 -0.046 0.000 0.880 77 N CB 2.980 41.447 38.487 -0.034 0.000 1.461 77 N HN -0.731 7.617 8.380 -0.053 0.000 0.510 78 G N -0.573 108.204 108.800 -0.040 0.000 3.068 78 G HA2 -0.278 3.665 3.960 -0.029 0.000 0.685 78 G HA3 -0.278 3.665 3.960 -0.029 0.000 0.685 78 G C -1.040 173.835 174.900 -0.041 0.000 1.142 78 G CA -0.274 44.806 45.100 -0.034 0.000 0.977 78 G HN 0.190 8.457 8.290 -0.037 0.000 0.567 79 D N 3.973 124.353 120.400 -0.033 0.000 2.368 79 D HA -0.097 4.575 4.640 -0.048 -0.061 0.268 79 D C -1.279 175.006 176.300 -0.025 0.000 1.298 79 D CA 0.906 54.889 54.000 -0.029 0.000 0.938 79 D CB -0.005 40.791 40.800 -0.008 0.000 1.101 79 D HN 0.050 8.405 8.370 -0.026 0.000 0.509 80 V N 3.400 123.287 119.914 -0.045 0.000 2.495 80 V HA 0.863 5.191 4.120 -0.013 -0.215 0.298 80 V C -1.899 174.185 176.094 -0.016 0.000 1.031 80 V CA -2.850 59.432 62.300 -0.030 0.000 0.871 80 V CB 3.086 34.884 31.823 -0.042 0.000 0.988 80 V HN -0.284 7.858 8.190 -0.079 0.000 0.432 81 V N 5.605 125.531 119.914 0.020 0.000 2.384 81 V HA 0.714 5.120 4.120 0.094 -0.229 0.287 81 V C -1.479 174.651 176.094 0.061 0.000 1.020 81 V CA -2.109 60.226 62.300 0.060 0.000 0.850 81 V CB 1.578 33.425 31.823 0.040 0.000 0.987 81 V HN 1.199 9.272 8.190 0.013 0.124 0.436 82 V N 6.569 126.551 119.914 0.113 0.000 2.364 82 V HA 0.183 4.467 4.120 0.084 -0.113 0.272 82 V C -0.501 175.587 176.094 -0.011 0.000 1.036 82 V CA -0.776 61.577 62.300 0.087 0.000 0.880 82 V CB 0.732 32.661 31.823 0.176 0.000 0.991 82 V HN 1.003 9.217 8.190 0.194 0.093 0.460 83 V N 3.198 123.113 119.914 0.002 0.000 2.293 83 V HA 0.920 5.163 4.120 -0.115 -0.192 0.275 83 V C -2.118 174.012 176.094 0.059 0.000 1.021 83 V CA -2.701 59.582 62.300 -0.029 0.000 0.815 83 V CB 0.111 31.919 31.823 -0.025 0.000 1.025 83 V HN 1.099 9.205 8.190 0.042 0.109 0.448 84 A N 6.660 129.498 122.820 0.030 0.000 2.566 84 A HA 0.740 5.278 4.320 0.264 -0.060 0.292 84 A C -1.898 175.837 177.584 0.252 0.000 1.112 84 A CA -1.180 50.965 52.037 0.179 0.000 0.707 84 A CB 4.169 23.279 19.000 0.185 0.000 1.302 84 A HN 0.548 8.624 8.150 -0.124 0.000 0.409 85 T N 0.028 114.780 114.554 0.330 0.000 5.079 85 T HA 0.150 4.865 4.350 0.445 -0.098 0.289 85 T C 0.525 175.447 174.700 0.369 0.000 0.923 85 T CA -0.215 62.105 62.100 0.367 0.000 1.458 85 T CB 0.653 69.690 68.868 0.282 0.000 1.841 85 T HN -0.190 8.258 8.240 0.347 0.000 0.357 86 D N 0.367 120.922 120.400 0.258 0.000 2.894 86 D HA 0.178 4.959 4.640 0.235 0.000 0.248 86 D C -0.517 175.896 176.300 0.188 0.000 1.291 86 D CA 1.089 55.209 54.000 0.200 0.000 0.840 86 D CB -0.955 39.916 40.800 0.117 0.000 1.044 86 D HN 0.202 8.707 8.370 0.226 0.000 0.484 87 A N -1.125 121.839 122.820 0.240 0.000 2.055 87 A HA 0.004 4.460 4.320 0.226 0.000 0.205 87 A C 0.409 178.110 177.584 0.195 0.000 1.235 87 A CA 1.180 53.385 52.037 0.279 0.000 0.822 87 A CB 0.402 19.649 19.000 0.411 0.000 0.903 87 A HN 0.051 8.280 8.150 0.274 0.086 0.473 88 L N -2.064 119.194 121.223 0.059 0.000 2.362 88 L HA -0.194 3.735 4.340 -0.685 0.000 0.219 88 L C -0.352 176.417 176.870 -0.168 0.000 1.134 88 L CA 0.490 55.159 54.840 -0.285 0.000 0.807 88 L CB 0.271 42.161 42.059 -0.280 0.000 0.927 88 L HN -0.295 8.027 8.230 0.153 0.000 0.447 89 M N -4.948 114.623 119.600 -0.048 0.000 7.319 89 M HA -0.452 4.031 4.480 0.006 0.000 0.123 89 M C -1.263 174.929 176.300 -0.181 0.000 0.480 89 M CA 1.809 57.079 55.300 -0.049 0.000 1.311 89 M CB -0.007 32.590 32.600 -0.005 0.000 0.421 89 M HN -0.364 7.904 8.290 0.032 0.041 0.166 90 T N -2.217 112.229 114.554 -0.181 0.000 3.855 90 T HA 0.158 4.225 4.350 -0.472 0.000 0.313 90 T C -0.385 174.192 174.700 -0.204 0.000 0.938 90 T CA -0.697 61.236 62.100 -0.279 0.000 1.011 90 T CB -0.200 68.574 68.868 -0.157 0.000 1.188 90 T HN 0.037 8.220 8.240 -0.095 0.000 0.477 91 G N 0.683 109.411 108.800 -0.120 0.000 2.443 91 G HA2 -0.153 3.828 3.960 0.035 0.000 0.219 91 G HA3 -0.153 3.901 3.960 0.158 0.000 0.219 91 G C 0.428 175.404 174.900 0.127 0.000 1.131 91 G CA 1.862 46.997 45.100 0.059 0.000 0.775 91 G HN 0.347 8.565 8.290 -0.120 0.000 0.547 92 F N -5.520 114.430 119.950 0.000 0.000 2.817 92 F HA 0.465 5.005 4.527 0.023 0.000 0.319 92 F C -0.742 175.102 175.800 0.073 0.000 1.136 92 F CA -3.083 54.930 58.000 0.022 0.000 1.177 92 F CB -0.274 38.729 39.000 0.006 0.000 1.088 92 F HN -0.406 7.522 8.300 -0.584 0.021 0.520 93 T N 0.487 114.773 114.554 -0.448 0.000 3.057 93 T HA 0.008 4.439 4.350 0.135 0.000 0.312 93 T C 0.532 175.276 174.700 0.074 0.000 1.227 93 T CA -1.110 60.888 62.100 -0.169 0.000 0.929 93 T CB 1.363 69.909 68.868 -0.536 0.000 1.986 93 T HN -0.745 7.087 8.240 -0.487 0.116 0.579 94 G N -0.269 108.619 108.800 0.146 0.000 2.308 94 G HA2 -0.253 3.957 3.960 0.075 0.000 0.221 94 G HA3 -0.253 3.759 3.960 0.087 0.000 0.221 94 G C -0.389 174.680 174.900 0.282 0.000 1.032 94 G CA 0.509 45.700 45.100 0.153 0.000 0.623 94 G HN 0.349 8.628 8.290 -0.018 0.000 0.506 95 D N 3.640 124.221 120.400 0.301 0.000 3.032 95 D HA 0.033 4.681 4.640 0.012 0.000 0.241 95 D C -1.671 174.490 176.300 -0.231 0.000 1.196 95 D CA 0.029 54.033 54.000 0.007 0.000 0.927 95 D CB -1.212 39.516 40.800 -0.120 0.000 1.129 95 D HN 0.175 8.662 8.370 0.337 0.085 0.458 96 F N -2.296 117.572 119.950 -0.137 0.000 2.546 96 F HA 0.133 4.612 4.527 -0.269 -0.113 0.320 96 F C 0.490 176.138 175.800 -0.252 0.000 1.076 96 F CA -1.608 56.259 58.000 -0.222 0.000 0.928 96 F CB 3.190 42.076 39.000 -0.190 0.000 1.189 96 F HN -0.418 8.033 8.300 0.388 0.081 0.465 97 D N 1.934 122.124 120.400 -0.351 0.000 2.194 97 D HA -0.008 4.567 4.640 -0.109 0.000 0.204 97 D C -0.368 175.918 176.300 -0.023 0.000 0.964 97 D CA 3.063 56.910 54.000 -0.256 0.000 0.846 97 D CB 1.963 42.479 40.800 -0.474 0.000 0.962 97 D HN 0.724 8.578 8.370 -0.683 0.106 0.490 98 S N -5.843 109.884 115.700 0.046 0.000 2.587 98 S HA 0.577 5.341 4.470 0.144 -0.208 0.269 98 S C -2.357 172.331 174.600 0.146 0.000 1.154 98 S CA -1.035 57.296 58.200 0.218 0.000 0.824 98 S CB 2.721 66.118 63.200 0.329 0.000 1.118 98 S HN -0.823 7.375 8.310 -0.187 0.000 0.462 99 V N -2.349 117.546 119.914 -0.032 0.000 2.443 99 V HA 0.768 4.992 4.120 -0.186 -0.216 0.293 99 V C -1.020 174.807 176.094 -0.445 0.000 1.021 99 V CA -2.132 60.022 62.300 -0.243 0.000 0.848 99 V CB 1.279 32.961 31.823 -0.235 0.000 0.998 99 V HN 0.996 9.061 8.190 -0.023 0.111 0.424 100 I N 8.511 128.905 120.570 -0.294 0.000 2.301 100 I HA 0.305 4.482 4.170 -0.248 -0.155 0.292 100 I C -1.311 174.740 176.117 -0.110 0.000 1.046 100 I CA -0.250 60.902 61.300 -0.246 0.000 1.282 100 I CB 0.172 38.017 38.000 -0.259 0.000 1.409 100 I HN 0.163 8.230 8.210 -0.239 0.000 0.484 101 D N 7.157 127.558 120.400 0.002 0.000 2.374 101 D HA 0.528 5.426 4.640 0.430 0.000 0.239 101 D C -0.597 175.995 176.300 0.487 0.000 0.991 101 D CA -1.483 52.715 54.000 0.329 0.000 0.960 101 D CB 4.513 45.535 40.800 0.369 0.000 1.284 101 D HN 0.988 9.181 8.370 -0.115 0.108 0.512 102 C N 1.645 121.246 119.300 0.500 0.000 2.855 102 C HA 0.156 4.863 4.460 0.412 0.000 0.279 102 C C -0.388 174.727 174.990 0.209 0.000 1.270 102 C CA -2.309 56.925 59.018 0.359 0.000 1.702 102 C CB -0.852 27.014 27.740 0.211 0.000 1.949 102 C HN 0.484 9.000 8.230 0.476 0.000 0.618 103 N N 0.204 119.050 118.700 0.244 0.000 2.678 103 N HA -0.362 4.625 4.740 0.114 -0.179 0.249 103 N C -2.000 173.529 175.510 0.031 0.000 1.119 103 N CA 1.806 54.935 53.050 0.133 0.000 0.718 103 N CB -0.722 37.858 38.487 0.154 0.000 1.060 103 N HN -0.231 8.460 8.380 0.319 -0.120 0.552 104 T N -6.432 108.131 114.554 0.014 0.000 3.032 104 T HA 0.499 4.899 4.350 -0.074 -0.094 0.312 104 T C -1.094 173.585 174.700 -0.035 0.000 1.078 104 T CA -1.373 60.683 62.100 -0.073 0.000 1.028 104 T CB 3.292 72.041 68.868 -0.198 0.000 1.091 104 T HN -0.548 7.692 8.240 0.072 0.043 0.457 105 S N 2.573 118.248 115.700 -0.042 0.000 2.454 105 S HA 0.177 4.707 4.470 0.100 0.000 0.306 105 S C -0.302 174.288 174.600 -0.017 0.000 1.100 105 S CA -1.517 56.694 58.200 0.019 0.000 1.087 105 S CB 2.887 66.091 63.200 0.006 0.000 1.019 105 S HN 0.806 8.988 8.310 -0.064 0.089 0.480 106 D N 4.740 125.172 120.400 0.054 0.000 2.860 106 D HA -0.433 4.383 4.640 0.114 -0.107 0.229 106 D C 0.107 176.339 176.300 -0.114 0.000 1.169 106 D CA 1.313 55.328 54.000 0.025 0.000 0.737 106 D CB -0.924 39.887 40.800 0.019 0.000 1.080 106 D HN 0.739 9.205 8.370 0.160 0.000 0.424 107 G N -4.856 103.743 108.800 -0.334 0.000 2.336 107 G HA2 -0.527 3.033 3.960 -0.666 0.000 0.233 107 G HA3 -0.527 3.270 3.960 -0.273 0.000 0.233 107 G C -0.530 174.219 174.900 -0.252 0.000 1.053 107 G CA 0.110 44.969 45.100 -0.400 0.000 0.625 107 G HN 0.183 8.188 8.290 -0.419 0.033 0.511 108 K N 2.102 122.407 120.400 -0.158 0.000 2.168 108 K HA 0.323 4.581 4.320 -0.105 0.000 0.258 108 K C -2.259 174.277 176.600 -0.107 0.000 1.010 108 K CA -2.242 53.980 56.287 -0.109 0.000 0.929 108 K CB -0.217 32.240 32.500 -0.071 0.000 0.998 108 K HN -0.188 7.879 8.250 -0.131 0.105 0.479 109 P HA -0.102 4.381 4.420 -0.078 -0.110 0.271 109 P C -0.461 176.804 177.300 -0.059 0.000 1.220 109 P CA -0.490 62.567 63.100 -0.072 0.000 0.768 109 P CB 0.461 32.124 31.700 -0.061 0.000 0.848 110 Q N 3.105 122.875 119.800 -0.051 0.000 2.394 110 Q HA -0.338 3.974 4.340 -0.047 0.000 0.303 110 Q C -0.427 175.540 176.000 -0.055 0.000 1.117 110 Q CA 1.039 56.812 55.803 -0.049 0.000 0.966 110 Q CB 0.398 29.111 28.738 -0.042 0.000 1.275 110 Q HN 0.154 8.265 8.270 -0.046 0.131 0.429 111 D N 0.719 121.086 120.400 -0.055 0.000 2.348 111 D HA 0.041 4.652 4.640 -0.049 0.000 0.249 111 D C 0.998 177.263 176.300 -0.058 0.000 1.110 111 D CA -1.188 52.782 54.000 -0.051 0.000 0.967 111 D CB 1.395 42.170 40.800 -0.043 0.000 1.139 111 D HN -0.359 7.978 8.370 -0.055 0.000 0.466 112 A N 0.245 123.033 122.820 -0.054 0.000 1.896 112 A HA -0.318 3.965 4.320 -0.062 0.000 0.220 112 A C 1.400 178.951 177.584 -0.055 0.000 1.206 112 A CA 3.361 55.365 52.037 -0.056 0.000 0.647 112 A CB -0.374 18.597 19.000 -0.047 0.000 0.828 112 A HN 0.496 8.617 8.150 -0.048 0.000 0.455 113 V N -5.561 114.323 119.914 -0.049 0.000 2.626 113 V HA -0.343 3.752 4.120 -0.041 0.000 0.252 113 V C 1.616 177.669 176.094 -0.068 0.000 1.067 113 V CA 2.649 64.921 62.300 -0.048 0.000 1.081 113 V CB -0.498 31.302 31.823 -0.038 0.000 0.686 113 V HN -0.530 7.633 8.190 -0.045 0.000 0.468 114 S N 2.403 118.054 115.700 -0.080 0.000 2.369 114 S HA -0.466 3.923 4.470 -0.135 0.000 0.225 114 S C 1.852 176.359 174.600 -0.155 0.000 1.043 114 S CA 4.900 63.026 58.200 -0.123 0.000 1.074 114 S CB -0.144 62.993 63.200 -0.105 0.000 0.962 114 S HN 0.482 8.983 8.310 -0.068 -0.233 0.433 115 R N -1.928 118.497 120.500 -0.125 0.000 2.115 115 R HA -0.176 4.081 4.340 -0.139 0.000 0.230 115 R C 2.261 178.482 176.300 -0.131 0.000 1.111 115 R CA 2.890 58.900 56.100 -0.151 0.000 0.976 115 R CB -0.834 29.364 30.300 -0.171 0.000 0.870 115 R HN -0.676 7.532 8.270 -0.104 0.000 0.445 116 T N 3.939 118.451 114.554 -0.070 0.000 2.684 116 T HA -0.405 3.975 4.350 0.049 0.000 0.267 116 T C 1.939 176.627 174.700 -0.021 0.000 1.036 116 T CA 5.777 67.871 62.100 -0.011 0.000 1.148 116 T CB -0.526 68.335 68.868 -0.012 0.000 0.863 116 T HN -0.542 7.564 8.240 -0.070 0.091 0.436 117 Q N 0.646 120.417 119.800 -0.049 0.000 2.123 117 Q HA -0.250 4.082 4.340 -0.014 0.000 0.199 117 Q C 2.855 178.832 176.000 -0.038 0.000 0.966 117 Q CA 3.014 58.793 55.803 -0.040 0.000 0.845 117 Q CB 0.080 28.782 28.738 -0.059 0.000 0.907 117 Q HN 0.717 8.820 8.270 -0.067 0.126 0.439 118 R N -0.607 119.814 120.500 -0.131 0.000 2.073 118 R HA -0.254 3.983 4.340 -0.173 0.000 0.229 118 R C 1.872 178.365 176.300 0.322 0.000 1.120 118 R CA 3.403 59.422 56.100 -0.136 0.000 0.967 118 R CB 0.045 30.035 30.300 -0.516 0.000 0.862 118 R HN 0.443 8.421 8.270 -0.169 0.190 0.436 119 R N -2.088 118.497 120.500 0.142 0.000 2.081 119 R HA -0.222 4.375 4.340 0.429 0.000 0.235 119 R C 1.016 177.374 176.300 0.098 0.000 1.131 119 R CA 2.078 58.220 56.100 0.070 0.000 0.960 119 R CB 0.345 30.385 30.300 -0.434 0.000 0.856 119 R HN 0.248 8.355 8.270 -0.040 0.139 0.436 120 G N -3.037 105.794 108.800 0.051 0.000 2.661 120 G HA2 -0.108 3.877 3.960 0.041 0.000 0.292 120 G HA3 -0.108 3.873 3.960 0.034 0.000 0.292 120 G C -1.608 173.310 174.900 0.031 0.000 0.781 120 G CA 0.720 45.846 45.100 0.043 0.000 1.860 120 G HN -0.449 7.859 8.290 0.030 0.000 0.512 121 R N 2.048 122.563 120.500 0.025 0.000 3.262 121 R HA 0.090 4.362 4.340 -0.113 0.000 0.076 121 R C -1.233 175.057 176.300 -0.016 0.000 0.789 121 R CA 0.744 56.798 56.100 -0.077 0.000 2.301 121 R CB 2.704 32.911 30.300 -0.155 0.000 1.525 121 R HN 0.203 8.492 8.270 0.054 0.014 0.473 122 T N -0.905 113.678 114.554 0.048 0.000 2.875 122 T HA 0.188 4.753 4.350 0.123 -0.141 0.284 122 T C 0.380 175.127 174.700 0.078 0.000 0.995 122 T CA -0.246 61.909 62.100 0.091 0.000 1.060 122 T CB 1.083 70.014 68.868 0.105 0.000 0.967 122 T HN -0.776 7.510 8.240 0.077 0.000 0.476 123 G N 6.569 115.410 108.800 0.068 0.000 2.164 123 G HA2 -0.258 3.900 3.960 0.052 0.000 0.154 123 G HA3 -0.258 3.738 3.960 0.059 0.000 0.154 123 G C -0.598 174.330 174.900 0.047 0.000 1.014 123 G CA -0.087 45.046 45.100 0.056 0.000 0.683 123 G HN 0.108 8.439 8.290 0.068 0.000 0.500 124 R N 1.984 122.513 120.500 0.049 0.000 2.893 124 R HA -0.058 4.304 4.340 0.037 0.000 0.243 124 R C -0.313 176.004 176.300 0.028 0.000 1.481 124 R CA -0.749 55.375 56.100 0.040 0.000 1.250 124 R CB -1.537 28.794 30.300 0.051 0.000 1.213 124 R HN -0.504 7.802 8.270 0.061 0.000 0.609 125 G N 2.292 111.106 108.800 0.025 0.000 2.316 125 G HA2 -0.333 3.636 3.960 0.016 0.000 0.203 125 G HA3 -0.333 3.634 3.960 0.012 0.000 0.203 125 G C -1.819 173.091 174.900 0.017 0.000 0.999 125 G CA 0.272 45.382 45.100 0.017 0.000 0.649 125 G HN 0.048 8.330 8.290 0.028 0.025 0.489 126 K N -1.465 118.948 120.400 0.021 0.000 2.234 126 K HA 0.606 4.939 4.320 0.022 0.000 0.263 126 K C -3.212 173.408 176.600 0.033 0.000 1.006 126 K CA -2.507 53.794 56.287 0.023 0.000 0.854 126 K CB 0.049 32.558 32.500 0.016 0.000 1.497 126 K HN -0.368 7.825 8.250 0.025 0.073 0.417 127 P HA 0.486 5.155 4.420 0.051 -0.218 0.291 127 P C -0.509 176.826 177.300 0.058 0.000 1.340 127 P CA -0.831 62.298 63.100 0.049 0.000 0.799 127 P CB -0.075 31.653 31.700 0.047 0.000 0.917 128 G N 2.500 111.340 108.800 0.067 0.000 2.503 128 G HA2 0.205 4.351 3.960 0.073 0.000 0.257 128 G HA3 0.205 4.306 3.960 0.090 -0.087 0.257 128 G C -1.856 173.110 174.900 0.109 0.000 1.214 128 G CA -0.871 44.279 45.100 0.084 0.000 0.839 128 G HN -0.252 8.077 8.290 0.065 0.000 0.559 129 I N 1.321 121.967 120.570 0.127 0.000 2.460 129 I HA 0.375 4.774 4.170 0.142 -0.144 0.298 129 I C -1.867 174.363 176.117 0.189 0.000 0.989 129 I CA -0.471 60.916 61.300 0.145 0.000 1.173 129 I CB 3.368 41.441 38.000 0.122 0.000 1.338 129 I HN 0.351 8.528 8.210 0.123 0.107 0.456 130 Y N 8.015 128.361 120.300 0.076 0.000 2.329 130 Y HA 0.563 5.362 4.550 0.107 -0.185 0.328 130 Y C -2.652 173.320 175.900 0.121 0.000 0.992 130 Y CA -2.072 56.088 58.100 0.100 0.000 1.151 130 Y CB 3.406 41.911 38.460 0.075 0.000 1.150 130 Y HN 1.163 9.607 8.280 0.273 0.000 0.450 131 R N 7.273 127.793 120.500 0.033 0.000 2.338 131 R HA 0.586 5.062 4.340 0.037 -0.113 0.317 131 R C -1.475 174.903 176.300 0.129 0.000 0.968 131 R CA -1.501 54.622 56.100 0.039 0.000 0.849 131 R CB 2.023 32.282 30.300 -0.068 0.000 1.128 131 R HN 0.230 8.368 8.270 -0.220 0.000 0.448 132 F N 0.373 120.485 119.950 0.270 0.000 2.523 132 F HA 1.006 5.948 4.527 0.311 -0.228 0.329 132 F C -1.286 174.645 175.800 0.217 0.000 1.061 132 F CA -3.006 55.170 58.000 0.295 0.000 0.967 132 F CB 2.053 41.251 39.000 0.331 0.000 1.218 132 F HN 0.106 8.111 8.300 -0.492 0.000 0.480 133 V N 2.348 122.523 119.914 0.435 0.000 2.326 133 V HA -0.101 4.110 4.120 0.150 0.000 0.237 133 V C -0.211 176.104 176.094 0.369 0.000 1.044 133 V CA 0.390 62.858 62.300 0.280 0.000 1.035 133 V CB 0.979 32.943 31.823 0.235 0.000 0.675 133 V HN -0.216 8.271 8.190 0.494 0.000 0.470 134 A N -2.044 120.979 122.820 0.339 0.000 1.597 134 A HA -0.197 4.200 4.320 0.128 0.000 0.206 134 A C -1.608 176.066 177.584 0.151 0.000 1.281 134 A CA -0.092 52.085 52.037 0.234 0.000 0.662 134 A CB -1.370 17.844 19.000 0.357 0.000 1.153 134 A HN -0.430 7.891 8.150 0.284 0.000 0.200 135 P HA -0.028 4.423 4.420 0.052 0.000 0.215 135 P C 0.203 177.526 177.300 0.039 0.000 1.157 135 P CA 1.065 64.189 63.100 0.040 0.000 0.856 135 P CB 0.775 32.472 31.700 -0.005 0.000 0.786 136 G N -1.854 106.960 108.800 0.024 0.000 4.110 136 G HA2 0.122 4.099 3.960 0.028 0.000 0.292 136 G HA3 0.122 4.085 3.960 0.005 0.000 0.292 136 G C -1.290 173.618 174.900 0.013 0.000 1.020 136 G CA -0.031 45.080 45.100 0.018 0.000 0.808 136 G HN -0.178 8.120 8.290 0.013 0.000 0.474 137 E N -1.095 119.118 120.200 0.022 0.000 2.264 137 E HA 0.619 4.958 4.350 -0.018 0.000 0.260 137 E C -0.911 175.688 176.600 -0.003 0.000 0.961 137 E CA -0.818 55.577 56.400 -0.008 0.000 0.834 137 E CB 2.683 32.364 29.700 -0.031 0.000 1.230 137 E HN -0.215 8.172 8.360 0.045 0.000 0.412 138 R N 0.000 120.471 120.500 -0.049 0.000 2.786 138 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 138 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 138 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 138 R HN 0.000 8.232 8.270 -0.063 0.000 0.535