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 1t2r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMAMPMIEY LERFSLKAKI NNTTNLDYSR RFLEPFLRGI NVVYTPPQSF DATA SEQUENCE QSAPRVYRVN GLSRAPASSE TFEHDGKKVT IASYFHSRNY PLKFPQLHCL DATA SEQUENCE NVGSSIKSIL LPIELCSIEE GQA 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 3.971 3.960 0.019 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 A N 3.332 126.163 122.820 0.018 0.000 2.388 2 A HA 0.166 4.495 4.320 0.015 0.000 0.257 2 A C 0.719 178.319 177.584 0.027 0.000 1.095 2 A CA -0.475 51.572 52.037 0.018 0.000 0.791 2 A CB 1.106 20.114 19.000 0.014 0.000 1.029 2 A HN 0.055 8.216 8.150 0.018 0.000 0.489 3 M N 3.162 122.778 119.600 0.027 0.000 3.092 3 M HA 0.041 4.552 4.480 0.050 0.000 0.228 3 M C -1.802 174.524 176.300 0.044 0.000 1.301 3 M CA -0.305 55.020 55.300 0.041 0.000 1.216 3 M CB -1.941 30.682 32.600 0.039 0.000 1.356 3 M HN 0.853 9.156 8.290 0.020 0.000 0.463 4 A N -0.502 122.342 122.820 0.040 0.000 2.260 4 A HA 0.241 4.717 4.320 0.026 -0.140 0.312 4 A C -0.893 176.728 177.584 0.061 0.000 1.321 4 A CA -1.101 50.958 52.037 0.036 0.000 0.928 4 A CB 0.679 19.693 19.000 0.023 0.000 1.158 4 A HN -0.223 7.841 8.150 0.037 0.108 0.542 5 M N 5.356 125.006 119.600 0.083 0.000 2.209 5 M HA 0.431 4.988 4.480 0.128 0.000 0.355 5 M C -2.187 174.183 176.300 0.116 0.000 1.171 5 M CA -2.428 52.955 55.300 0.138 0.000 1.069 5 M CB 1.609 34.371 32.600 0.270 0.000 1.622 5 M HN 0.672 8.894 8.290 0.061 0.104 0.459 6 P HA -0.083 4.527 4.420 0.069 -0.149 0.263 6 P C 0.422 177.808 177.300 0.144 0.000 1.195 6 P CA 0.374 63.533 63.100 0.099 0.000 0.762 6 P CB 0.376 32.129 31.700 0.087 0.000 0.799 7 M N 5.048 124.717 119.600 0.116 0.000 2.279 7 M HA -0.333 4.253 4.480 0.177 0.000 0.264 7 M C 1.746 178.155 176.300 0.183 0.000 1.062 7 M CA 3.119 58.508 55.300 0.148 0.000 1.099 7 M CB -0.633 32.024 32.600 0.096 0.000 1.394 7 M HN 0.610 8.949 8.290 0.081 0.000 0.426 8 I N -1.723 118.922 120.570 0.125 0.000 2.202 8 I HA -0.401 3.809 4.170 0.066 0.000 0.242 8 I C 2.155 178.328 176.117 0.093 0.000 1.091 8 I CA 2.917 64.267 61.300 0.083 0.000 1.368 8 I CB -1.543 36.486 38.000 0.050 0.000 1.058 8 I HN -0.082 8.174 8.210 0.108 0.018 0.410 9 E N 0.275 120.543 120.200 0.114 0.000 2.110 9 E HA -0.370 4.007 4.350 0.045 0.000 0.193 9 E C 1.905 178.591 176.600 0.143 0.000 0.988 9 E CA 2.876 59.335 56.400 0.097 0.000 0.804 9 E CB -0.611 29.150 29.700 0.101 0.000 0.745 9 E HN -0.142 8.222 8.360 0.117 0.066 0.458 10 Y N 0.320 120.695 120.300 0.126 0.000 2.145 10 Y HA -0.330 4.452 4.550 0.387 0.000 0.286 10 Y C 1.772 177.819 175.900 0.244 0.000 1.145 10 Y CA 3.852 62.108 58.100 0.260 0.000 1.148 10 Y CB 0.117 38.712 38.460 0.224 0.000 0.981 10 Y HN 0.192 8.579 8.280 0.343 0.099 0.507 11 L N -3.251 118.109 121.223 0.229 0.000 2.141 11 L HA -0.503 3.889 4.340 0.087 0.000 0.209 11 L C 1.960 178.824 176.870 -0.010 0.000 1.094 11 L CA 2.781 57.680 54.840 0.097 0.000 0.763 11 L CB -0.937 41.181 42.059 0.097 0.000 0.908 11 L HN -0.428 7.892 8.230 0.278 0.077 0.437 12 E N 0.039 120.223 120.200 -0.026 0.000 2.058 12 E HA -0.336 4.179 4.350 -0.067 -0.205 0.194 12 E C 2.930 179.435 176.600 -0.159 0.000 0.997 12 E CA 3.229 59.582 56.400 -0.078 0.000 0.801 12 E CB -0.255 29.407 29.700 -0.064 0.000 0.746 12 E HN 0.040 8.336 8.360 0.017 0.074 0.450 13 R N -2.609 117.725 120.500 -0.276 0.000 2.062 13 R HA -0.156 3.955 4.340 -0.381 0.000 0.226 13 R C 3.161 179.097 176.300 -0.607 0.000 1.125 13 R CA 2.924 58.706 56.100 -0.530 0.000 0.966 13 R CB 0.378 30.164 30.300 -0.857 0.000 0.861 13 R HN -0.577 7.559 8.270 -0.224 0.000 0.433 14 F N -3.183 116.595 119.950 -0.286 0.000 2.505 14 F HA 0.109 4.487 4.527 -0.248 0.000 0.289 14 F C 1.560 177.217 175.800 -0.238 0.000 1.101 14 F CA 2.310 60.118 58.000 -0.321 0.000 1.446 14 F CB 0.625 39.284 39.000 -0.569 0.000 1.123 14 F HN 0.137 8.237 8.300 -0.334 0.000 0.564 15 S N 0.328 116.007 115.700 -0.035 0.000 2.398 15 S HA 0.065 4.511 4.470 -0.039 0.000 0.220 15 S C 1.797 176.381 174.600 -0.026 0.000 1.046 15 S CA 2.798 60.981 58.200 -0.029 0.000 0.953 15 S CB 0.600 63.799 63.200 -0.002 0.000 0.856 15 S HN -0.204 7.961 8.310 -0.053 0.113 0.506 16 L N -0.789 120.412 121.223 -0.036 0.000 2.515 16 L HA 0.064 4.395 4.340 -0.016 0.000 0.223 16 L C 0.009 176.848 176.870 -0.053 0.000 1.079 16 L CA 0.696 55.517 54.840 -0.031 0.000 0.857 16 L CB 0.777 42.822 42.059 -0.023 0.000 1.050 16 L HN 0.196 8.398 8.230 -0.046 0.000 0.476 17 K N -6.779 113.570 120.400 -0.084 0.000 3.209 17 K HA -0.406 4.009 4.320 -0.144 -0.182 0.289 17 K C -1.118 175.432 176.600 -0.083 0.000 1.191 17 K CA 0.778 57.004 56.287 -0.102 0.000 0.851 17 K CB -2.854 29.596 32.500 -0.083 0.000 1.242 17 K HN -0.280 7.912 8.250 -0.098 0.000 0.480 18 A N -4.322 118.455 122.820 -0.072 0.000 2.606 18 A HA 0.250 4.537 4.320 -0.056 0.000 0.293 18 A C -2.870 174.682 177.584 -0.054 0.000 1.082 18 A CA -1.046 50.958 52.037 -0.055 0.000 0.685 18 A CB 3.293 22.270 19.000 -0.038 0.000 1.284 18 A HN -0.552 7.514 8.150 -0.075 0.039 0.408 19 K N 0.694 121.068 120.400 -0.043 0.000 2.276 19 K HA -0.018 4.410 4.320 -0.046 -0.136 0.283 19 K C -0.857 175.716 176.600 -0.046 0.000 1.044 19 K CA -1.560 54.703 56.287 -0.039 0.000 0.944 19 K CB 0.662 33.150 32.500 -0.021 0.000 1.012 19 K HN 0.077 8.305 8.250 -0.036 0.000 0.472 20 I N 5.134 125.657 120.570 -0.078 0.000 2.752 20 I HA -0.243 3.837 4.170 -0.150 0.000 0.289 20 I C -0.053 175.982 176.117 -0.136 0.000 1.197 20 I CA 0.533 61.736 61.300 -0.162 0.000 1.432 20 I CB -0.984 36.854 38.000 -0.270 0.000 1.359 20 I HN 0.264 8.432 8.210 -0.069 0.000 0.571 21 N N 7.723 126.346 118.700 -0.128 0.000 2.774 21 N HA 0.244 5.082 4.740 0.163 0.000 0.264 21 N C -1.161 174.454 175.510 0.175 0.000 1.415 21 N CA -1.021 52.065 53.050 0.060 0.000 0.815 21 N CB 3.068 41.593 38.487 0.063 0.000 1.514 21 N HN 0.139 8.419 8.380 -0.166 0.000 0.523 22 N N -1.427 117.482 118.700 0.348 0.000 2.149 22 N HA -0.264 4.850 4.740 0.622 0.000 0.188 22 N C 0.113 175.743 175.510 0.199 0.000 1.019 22 N CA 2.860 56.125 53.050 0.358 0.000 0.857 22 N CB 0.145 38.753 38.487 0.202 0.000 0.997 22 N HN 0.263 8.814 8.380 0.285 0.000 0.426 23 T N -7.228 107.402 114.554 0.127 0.000 3.129 23 T HA -0.056 4.354 4.350 0.101 0.000 0.251 23 T C -0.132 174.619 174.700 0.084 0.000 1.117 23 T CA 0.244 62.401 62.100 0.095 0.000 1.034 23 T CB -0.087 68.825 68.868 0.073 0.000 0.968 23 T HN -0.368 7.919 8.240 0.120 0.025 0.526 24 T N 2.870 117.459 114.554 0.058 0.000 2.728 24 T HA 0.021 4.417 4.350 0.077 0.000 0.296 24 T C -0.480 174.243 174.700 0.039 0.000 0.940 24 T CA -0.661 61.464 62.100 0.042 0.000 1.013 24 T CB 0.663 69.520 68.868 -0.017 0.000 0.912 24 T HN -0.652 7.438 8.240 0.052 0.181 0.484 25 N N 7.759 126.518 118.700 0.097 0.000 2.402 25 N HA 0.034 4.775 4.740 0.001 0.000 0.252 25 N C 0.710 176.186 175.510 -0.057 0.000 1.118 25 N CA -0.028 53.029 53.050 0.012 0.000 0.945 25 N CB 0.335 38.799 38.487 -0.039 0.000 1.147 25 N HN 0.441 8.927 8.380 0.176 0.000 0.495 26 L N 6.254 127.429 121.223 -0.079 0.000 2.127 26 L HA -0.287 4.013 4.340 -0.067 0.000 0.211 26 L C 0.450 177.171 176.870 -0.249 0.000 1.089 26 L CA 2.577 57.352 54.840 -0.108 0.000 0.757 26 L CB 0.091 42.110 42.059 -0.067 0.000 0.899 26 L HN 0.315 8.518 8.230 -0.045 0.000 0.434 27 D N -0.823 119.313 120.400 -0.439 0.000 2.172 27 D HA -0.370 3.574 4.640 -1.159 0.000 0.196 27 D C 1.695 177.702 176.300 -0.489 0.000 0.999 27 D CA 3.361 56.919 54.000 -0.735 0.000 0.856 27 D CB -0.404 40.028 40.800 -0.614 0.000 0.934 27 D HN 0.404 8.557 8.370 -0.311 0.030 0.453 28 Y N -1.792 118.446 120.300 -0.103 0.000 2.639 28 Y HA -0.157 4.443 4.550 0.084 0.000 0.297 28 Y C 1.227 177.268 175.900 0.235 0.000 1.151 28 Y CA 1.646 59.789 58.100 0.072 0.000 1.335 28 Y CB -0.329 38.187 38.460 0.094 0.000 0.994 28 Y HN -0.408 7.616 8.280 -0.387 0.024 0.548 29 S N -0.983 114.824 115.700 0.178 0.000 2.691 29 S HA 0.068 4.829 4.470 0.484 0.000 0.241 29 S C 1.744 176.381 174.600 0.062 0.000 1.077 29 S CA 1.430 59.768 58.200 0.230 0.000 0.900 29 S CB 1.102 64.374 63.200 0.120 0.000 0.805 29 S HN 0.291 8.452 8.310 0.022 0.163 0.529 30 R N 3.435 123.851 120.500 -0.139 0.000 2.120 30 R HA -0.253 4.056 4.340 -0.053 0.000 0.234 30 R C 2.554 178.696 176.300 -0.262 0.000 1.123 30 R CA 2.203 58.191 56.100 -0.187 0.000 0.975 30 R CB -0.365 29.754 30.300 -0.302 0.000 0.866 30 R HN 0.773 8.818 8.270 -0.179 0.118 0.446 31 R N -1.421 118.774 120.500 -0.509 0.000 2.148 31 R HA -0.275 3.858 4.340 -0.344 0.000 0.227 31 R C 1.338 177.352 176.300 -0.477 0.000 1.103 31 R CA 2.890 58.650 56.100 -0.566 0.000 0.983 31 R CB -0.099 29.716 30.300 -0.807 0.000 0.874 31 R HN -0.256 7.532 8.270 -0.596 0.124 0.451 32 F N -6.647 113.300 119.950 -0.005 0.000 2.749 32 F HA 0.083 4.624 4.527 0.024 0.000 0.300 32 F C 0.543 176.365 175.800 0.037 0.000 1.103 32 F CA 0.240 58.251 58.000 0.019 0.000 1.342 32 F CB 0.167 39.177 39.000 0.018 0.000 1.098 32 F HN -0.447 7.450 8.300 -0.427 0.146 0.586 33 L N -3.082 118.231 121.223 0.150 0.000 2.558 33 L HA -0.087 4.364 4.340 0.185 0.000 0.225 33 L C 1.189 178.168 176.870 0.181 0.000 1.128 33 L CA 0.532 55.473 54.840 0.168 0.000 0.868 33 L CB -0.402 41.742 42.059 0.142 0.000 1.006 33 L HN -0.582 7.481 8.230 0.051 0.198 0.454 34 E N 1.096 121.362 120.200 0.110 0.000 2.086 34 E HA -0.326 4.068 4.350 0.072 0.000 0.205 34 E C -1.125 175.535 176.600 0.101 0.000 1.027 34 E CA 5.414 61.864 56.400 0.084 0.000 0.830 34 E CB -2.207 27.522 29.700 0.047 0.000 0.751 34 E HN 0.091 8.431 8.360 0.074 0.065 0.456 35 P HA -0.174 4.285 4.420 0.066 0.000 0.221 35 P C 0.030 177.409 177.300 0.131 0.000 1.145 35 P CA 2.037 65.200 63.100 0.106 0.000 0.795 35 P CB -0.310 31.457 31.700 0.113 0.000 0.775 36 F N -2.076 117.895 119.950 0.036 0.000 2.179 36 F HA -0.136 4.406 4.527 0.025 0.000 0.292 36 F C 0.954 176.765 175.800 0.018 0.000 1.089 36 F CA 2.027 60.047 58.000 0.033 0.000 1.295 36 F CB 1.256 40.290 39.000 0.057 0.000 1.041 36 F HN -0.642 7.697 8.300 0.306 0.145 0.487 37 L N -2.262 119.001 121.223 0.066 0.000 2.201 37 L HA -0.283 3.966 4.340 -0.151 0.000 0.212 37 L C 0.305 177.113 176.870 -0.103 0.000 1.105 37 L CA 1.506 56.319 54.840 -0.044 0.000 0.775 37 L CB -0.687 41.413 42.059 0.068 0.000 0.913 37 L HN -0.127 8.244 8.230 0.235 0.000 0.440 38 R N 0.460 120.921 120.500 -0.064 0.000 2.606 38 R HA -0.336 4.044 4.340 -0.051 -0.070 0.276 38 R C 0.502 176.741 176.300 -0.102 0.000 1.416 38 R CA 0.961 57.025 56.100 -0.061 0.000 1.064 38 R CB -1.482 28.804 30.300 -0.023 0.000 1.117 38 R HN -0.141 8.087 8.270 -0.017 0.031 0.543 39 G N 6.008 114.737 108.800 -0.118 0.000 2.337 39 G HA2 -0.253 3.651 3.960 -0.093 0.000 0.134 39 G HA3 -0.253 3.637 3.960 -0.117 0.000 0.134 39 G C -1.668 173.120 174.900 -0.188 0.000 1.052 39 G CA -0.288 44.736 45.100 -0.126 0.000 0.737 39 G HN 0.507 8.716 8.290 -0.105 0.018 0.485 40 I N -8.123 112.327 120.570 -0.199 0.000 3.100 40 I HA 0.461 4.482 4.170 -0.249 0.000 0.312 40 I C -2.356 173.685 176.117 -0.126 0.000 1.063 40 I CA -3.109 58.054 61.300 -0.228 0.000 1.031 40 I CB 2.628 40.434 38.000 -0.323 0.000 1.243 40 I HN -0.801 7.313 8.210 -0.160 0.000 0.483 41 N N 1.439 120.072 118.700 -0.112 0.000 2.399 41 N HA 0.866 5.848 4.740 -0.029 -0.260 0.280 41 N C -0.937 174.550 175.510 -0.039 0.000 1.008 41 N CA -0.541 52.475 53.050 -0.057 0.000 0.894 41 N CB 3.000 41.452 38.487 -0.059 0.000 1.273 41 N HN 0.263 8.556 8.380 -0.145 0.000 0.486 42 V N -0.513 119.414 119.914 0.022 0.000 2.459 42 V HA 0.318 4.444 4.120 0.011 0.000 0.295 42 V C -1.184 174.970 176.094 0.099 0.000 1.029 42 V CA -2.136 60.199 62.300 0.058 0.000 0.874 42 V CB 2.037 33.927 31.823 0.111 0.000 0.985 42 V HN 0.891 9.010 8.190 0.057 0.104 0.438 43 V N 5.947 125.901 119.914 0.066 0.000 2.356 43 V HA -0.014 4.281 4.120 0.051 -0.145 0.258 43 V C -1.248 174.924 176.094 0.130 0.000 1.065 43 V CA -0.784 61.557 62.300 0.067 0.000 0.935 43 V CB -1.765 30.069 31.823 0.018 0.000 1.061 43 V HN 0.788 8.907 8.190 0.036 0.093 0.484 44 Y N 10.462 130.818 120.300 0.092 0.000 2.336 44 Y HA 0.134 4.727 4.550 0.073 0.000 0.335 44 Y C -1.035 174.910 175.900 0.075 0.000 1.046 44 Y CA -0.658 57.509 58.100 0.111 0.000 1.198 44 Y CB 1.701 40.292 38.460 0.218 0.000 1.182 44 Y HN 1.067 9.433 8.280 0.322 0.107 0.502 45 T N 11.776 126.064 114.554 -0.445 0.000 2.811 45 T HA 0.202 4.489 4.350 -0.104 0.000 0.309 45 T C -2.394 172.055 174.700 -0.419 0.000 1.005 45 T CA -2.376 59.551 62.100 -0.288 0.000 0.955 45 T CB -0.178 68.581 68.868 -0.183 0.000 0.970 45 T HN 0.175 8.033 8.240 -0.636 0.000 0.496 46 P HA 0.176 4.623 4.420 0.045 0.000 0.280 46 P C -2.354 175.003 177.300 0.095 0.000 1.244 46 P CA -2.051 61.077 63.100 0.047 0.000 0.784 46 P CB -0.472 31.335 31.700 0.177 0.000 0.913 47 P HA -0.066 4.410 4.420 0.092 0.000 0.264 47 P C 0.911 178.359 177.300 0.248 0.000 1.183 47 P CA 0.015 63.204 63.100 0.149 0.000 0.763 47 P CB 0.885 32.598 31.700 0.022 0.000 0.807 48 Q N 3.134 123.038 119.800 0.173 0.000 2.368 48 Q HA -0.391 4.027 4.340 0.130 0.000 0.210 48 Q C 1.661 177.709 176.000 0.079 0.000 0.982 48 Q CA 2.691 58.570 55.803 0.126 0.000 0.884 48 Q CB -0.426 28.371 28.738 0.099 0.000 0.933 48 Q HN 0.400 8.783 8.270 0.187 0.000 0.460 49 S N 0.218 115.933 115.700 0.025 0.000 2.419 49 S HA -0.218 4.197 4.470 -0.093 0.000 0.233 49 S C 1.568 176.028 174.600 -0.234 0.000 1.016 49 S CA 2.705 60.814 58.200 -0.152 0.000 0.974 49 S CB -0.241 62.780 63.200 -0.297 0.000 0.786 49 S HN -0.287 8.018 8.310 0.080 0.053 0.492 50 F N -2.560 117.402 119.950 0.021 0.000 2.743 50 F HA -0.079 4.455 4.527 0.012 0.000 0.297 50 F C -0.293 175.528 175.800 0.036 0.000 1.131 50 F CA 1.042 59.058 58.000 0.026 0.000 1.426 50 F CB 0.458 39.487 39.000 0.048 0.000 1.116 50 F HN -0.171 8.092 8.300 0.182 0.146 0.583 51 Q N -3.692 116.214 119.800 0.177 0.000 2.494 51 Q HA -0.349 4.102 4.340 0.096 -0.054 0.266 51 Q C -0.617 175.460 176.000 0.127 0.000 1.053 51 Q CA 1.011 56.885 55.803 0.118 0.000 1.029 51 Q CB -2.554 26.232 28.738 0.080 0.000 1.423 51 Q HN -0.262 7.899 8.270 0.154 0.202 0.516 52 S N -1.499 114.299 115.700 0.164 0.000 2.664 52 S HA 0.088 4.621 4.470 0.105 0.000 0.304 52 S C -2.230 172.435 174.600 0.108 0.000 1.099 52 S CA -1.158 57.121 58.200 0.132 0.000 1.003 52 S CB 1.307 64.597 63.200 0.150 0.000 1.092 52 S HN -0.380 8.032 8.310 0.216 0.028 0.525 53 A N 2.224 125.094 122.820 0.083 0.000 2.330 53 A HA 0.398 4.753 4.320 0.059 0.000 0.329 53 A C -2.248 175.372 177.584 0.061 0.000 1.135 53 A CA -2.822 49.251 52.037 0.060 0.000 0.817 53 A CB 0.423 19.447 19.000 0.039 0.000 1.269 53 A HN 0.080 8.277 8.150 0.078 0.000 0.469 54 P HA 0.124 4.842 4.420 0.060 -0.262 0.261 54 P C -1.437 175.875 177.300 0.020 0.000 1.173 54 P CA -0.122 63.001 63.100 0.038 0.000 0.760 54 P CB 0.059 31.766 31.700 0.012 0.000 0.783 55 R N 3.963 124.481 120.500 0.029 0.000 2.604 55 R HA 0.316 4.578 4.340 -0.130 0.000 0.281 55 R C -1.773 174.381 176.300 -0.243 0.000 1.020 55 R CA -1.102 54.919 56.100 -0.132 0.000 0.899 55 R CB 4.158 34.343 30.300 -0.191 0.000 1.205 55 R HN 0.312 8.655 8.270 0.120 0.000 0.450 56 V N 5.812 125.547 119.914 -0.299 0.000 2.530 56 V HA 0.564 4.825 4.120 -0.087 -0.194 0.282 56 V C -1.193 174.641 176.094 -0.433 0.000 1.048 56 V CA -0.771 61.391 62.300 -0.231 0.000 0.997 56 V CB 0.996 32.738 31.823 -0.135 0.000 0.987 56 V HN 0.365 8.398 8.190 -0.262 0.000 0.477 57 Y N 6.868 127.156 120.300 -0.020 0.000 2.462 57 Y HA 0.208 4.729 4.550 -0.049 0.000 0.346 57 Y C -1.459 174.406 175.900 -0.058 0.000 0.976 57 Y CA -1.378 56.693 58.100 -0.048 0.000 1.044 57 Y CB 4.047 42.464 38.460 -0.073 0.000 1.230 57 Y HN 0.904 9.124 8.280 0.083 0.110 0.455 58 R N 4.228 124.788 120.500 0.099 0.000 2.248 58 R HA 0.328 4.892 4.340 -0.006 -0.227 0.337 58 R C -0.288 176.018 176.300 0.010 0.000 1.085 58 R CA -0.748 55.365 56.100 0.022 0.000 0.934 58 R CB -0.419 29.879 30.300 -0.004 0.000 1.034 58 R HN 0.451 8.790 8.270 0.116 0.000 0.465 59 V N 7.243 127.146 119.914 -0.018 0.000 2.488 59 V HA -0.157 3.939 4.120 -0.040 0.000 0.277 59 V C -0.528 175.535 176.094 -0.052 0.000 1.046 59 V CA 0.667 62.944 62.300 -0.039 0.000 0.986 59 V CB 0.311 32.108 31.823 -0.043 0.000 0.989 59 V HN 0.839 8.899 8.190 -0.030 0.111 0.475 60 N N 6.410 125.082 118.700 -0.047 0.000 2.415 60 N HA 0.095 4.809 4.740 -0.043 0.000 0.176 60 N C 0.258 175.747 175.510 -0.034 0.000 1.042 60 N CA 1.185 54.210 53.050 -0.042 0.000 0.902 60 N CB 1.203 39.667 38.487 -0.039 0.000 0.986 60 N HN 0.359 8.708 8.380 -0.051 0.000 0.447 61 G N -2.405 106.378 108.800 -0.030 0.000 2.564 61 G HA2 0.069 4.025 3.960 -0.006 0.000 0.139 61 G HA3 0.069 4.025 3.960 -0.007 0.000 0.139 61 G C -2.987 171.913 174.900 0.000 0.000 1.147 61 G CA 0.286 45.380 45.100 -0.011 0.000 1.031 61 G HN -0.483 7.785 8.290 -0.036 0.000 0.482 62 L N -1.065 120.165 121.223 0.012 0.000 2.393 62 L HA 0.435 4.972 4.340 0.024 -0.183 0.260 62 L C -1.135 175.751 176.870 0.028 0.000 1.002 62 L CA -1.404 53.454 54.840 0.030 0.000 0.818 62 L CB 4.784 46.876 42.059 0.055 0.000 1.369 62 L HN 0.214 8.450 8.230 0.010 0.000 0.412 63 S N 1.164 116.882 115.700 0.030 0.000 2.565 63 S HA 0.002 4.468 4.470 -0.007 0.000 0.274 63 S C 0.587 175.209 174.600 0.037 0.000 1.309 63 S CA -0.153 58.049 58.200 0.003 0.000 1.043 63 S CB 1.316 64.492 63.200 -0.040 0.000 0.939 63 S HN -0.169 8.163 8.310 0.038 0.000 0.504 64 R N 4.477 124.983 120.500 0.010 0.000 2.235 64 R HA -0.167 4.222 4.340 0.081 0.000 0.213 64 R C -0.728 175.548 176.300 -0.040 0.000 1.059 64 R CA 1.251 57.367 56.100 0.026 0.000 0.997 64 R CB 0.086 30.390 30.300 0.006 0.000 0.884 64 R HN 0.321 8.587 8.270 -0.006 0.000 0.462 65 A N -1.345 121.388 122.820 -0.145 0.000 2.371 65 A HA 0.507 4.668 4.320 -0.265 0.000 0.311 65 A C -2.832 174.510 177.584 -0.403 0.000 1.068 65 A CA -3.122 48.769 52.037 -0.245 0.000 0.744 65 A CB 0.948 19.881 19.000 -0.110 0.000 1.239 65 A HN -0.589 7.444 8.150 -0.106 0.053 0.435 66 P HA 0.110 4.379 4.420 -0.490 -0.143 0.273 66 P C -0.252 176.968 177.300 -0.133 0.000 1.250 66 P CA -0.676 62.183 63.100 -0.402 0.000 0.793 66 P CB 0.846 32.384 31.700 -0.270 0.000 1.011 67 A N 0.164 122.960 122.820 -0.041 0.000 1.892 67 A HA -0.375 3.982 4.320 0.061 0.000 0.218 67 A C 1.635 179.270 177.584 0.085 0.000 1.188 67 A CA 3.528 55.596 52.037 0.051 0.000 0.631 67 A CB -0.296 18.753 19.000 0.082 0.000 0.822 67 A HN 0.257 8.383 8.150 -0.040 0.000 0.447 68 S N -4.607 111.132 115.700 0.065 0.000 2.481 68 S HA -0.166 4.372 4.470 0.113 0.000 0.231 68 S C 1.419 176.047 174.600 0.047 0.000 0.996 68 S CA 1.560 59.807 58.200 0.077 0.000 0.942 68 S CB 0.014 63.257 63.200 0.071 0.000 0.768 68 S HN -0.248 8.088 8.310 0.045 0.000 0.520 69 S N -0.540 115.166 115.700 0.010 0.000 2.548 69 S HA 0.088 4.562 4.470 0.007 0.000 0.215 69 S C -0.665 173.937 174.600 0.004 0.000 0.976 69 S CA 0.916 59.112 58.200 -0.006 0.000 0.908 69 S CB 0.696 63.868 63.200 -0.047 0.000 0.781 69 S HN -0.476 7.657 8.310 -0.012 0.169 0.519 70 E N 1.665 121.881 120.200 0.026 0.000 2.175 70 E HA 0.186 4.556 4.350 0.032 0.000 0.278 70 E C -2.081 174.584 176.600 0.107 0.000 0.969 70 E CA -1.491 54.941 56.400 0.053 0.000 0.796 70 E CB 2.002 31.731 29.700 0.048 0.000 1.104 70 E HN -0.827 7.391 8.360 0.033 0.162 0.395 71 T N 1.704 116.317 114.554 0.099 0.000 2.861 71 T HA 0.407 4.940 4.350 0.085 -0.133 0.287 71 T C -0.953 173.834 174.700 0.145 0.000 1.003 71 T CA -2.052 60.098 62.100 0.083 0.000 0.977 71 T CB 1.912 70.787 68.868 0.011 0.000 0.996 71 T HN -0.025 8.260 8.240 0.076 0.000 0.448 72 F N 0.664 120.614 119.950 -0.001 0.000 2.577 72 F HA 0.445 4.962 4.527 -0.016 0.000 0.318 72 F C -2.745 173.060 175.800 0.009 0.000 1.065 72 F CA -2.160 55.830 58.000 -0.015 0.000 0.929 72 F CB 2.494 41.459 39.000 -0.057 0.000 1.237 72 F HN 0.779 8.874 8.300 -0.174 0.101 0.468 73 E N 2.646 122.895 120.200 0.082 0.000 2.114 73 E HA 0.207 4.665 4.350 -0.123 -0.182 0.266 73 E C -1.376 175.294 176.600 0.116 0.000 0.896 73 E CA -1.107 55.292 56.400 -0.002 0.000 0.750 73 E CB 1.717 31.423 29.700 0.010 0.000 1.121 73 E HN 0.263 8.753 8.360 0.216 0.000 0.413 74 H N 7.820 126.864 119.070 -0.042 0.000 2.641 74 H HA 0.183 4.792 4.556 0.088 0.000 0.295 74 H C -0.538 174.795 175.328 0.009 0.000 1.070 74 H CA -0.202 55.870 56.048 0.040 0.000 1.257 74 H CB 0.805 30.617 29.762 0.082 0.000 1.393 74 H HN 0.655 8.933 8.280 -0.004 0.000 0.464 75 D N 8.527 128.775 120.400 -0.254 0.000 2.699 75 D HA -0.254 4.284 4.640 -0.170 0.000 0.239 75 D C -0.248 175.968 176.300 -0.140 0.000 1.136 75 D CA 0.951 54.797 54.000 -0.256 0.000 0.668 75 D CB -0.719 39.823 40.800 -0.431 0.000 1.060 75 D HN 0.749 9.049 8.370 -0.117 0.000 0.429 76 G N -6.230 102.522 108.800 -0.080 0.000 2.241 76 G HA2 -0.501 3.569 3.960 -0.041 0.000 0.244 76 G HA3 -0.501 3.425 3.960 -0.057 0.000 0.244 76 G C -0.468 174.401 174.900 -0.051 0.000 0.998 76 G CA -0.032 45.035 45.100 -0.055 0.000 0.621 76 G HN 0.328 8.581 8.290 -0.061 0.000 0.519 77 K N 3.236 123.601 120.400 -0.059 0.000 2.234 77 K HA 0.185 4.475 4.320 -0.051 0.000 0.277 77 K C -0.890 175.659 176.600 -0.086 0.000 1.038 77 K CA -1.989 54.265 56.287 -0.055 0.000 0.888 77 K CB 0.421 32.898 32.500 -0.037 0.000 1.091 77 K HN -0.350 7.657 8.250 -0.073 0.199 0.467 78 K N 5.074 125.418 120.400 -0.094 0.000 2.276 78 K HA 0.196 4.562 4.320 -0.177 -0.152 0.285 78 K C -0.161 176.326 176.600 -0.189 0.000 1.062 78 K CA -0.205 55.998 56.287 -0.139 0.000 0.918 78 K CB 0.327 32.777 32.500 -0.082 0.000 1.055 78 K HN 0.391 8.599 8.250 -0.070 0.000 0.477 79 V N -0.653 119.041 119.914 -0.367 0.000 2.876 79 V HA 0.540 4.556 4.120 -0.172 0.000 0.312 79 V C -0.850 175.030 176.094 -0.357 0.000 1.085 79 V CA -3.131 58.963 62.300 -0.345 0.000 0.945 79 V CB 3.299 34.903 31.823 -0.364 0.000 1.017 79 V HN 0.858 8.722 8.190 -0.543 0.000 0.428 80 T N -0.489 114.023 114.554 -0.070 0.000 2.788 80 T HA 0.391 4.956 4.350 0.090 -0.161 0.287 80 T C 1.722 176.610 174.700 0.313 0.000 1.007 80 T CA -1.555 60.603 62.100 0.096 0.000 1.005 80 T CB 1.951 70.886 68.868 0.112 0.000 1.012 80 T HN -0.218 8.005 8.240 -0.027 0.000 0.530 81 I N 0.900 121.712 120.570 0.403 0.000 2.208 81 I HA -0.443 4.129 4.170 0.671 0.000 0.245 81 I C 1.692 178.172 176.117 0.604 0.000 1.097 81 I CA 2.325 63.938 61.300 0.521 0.000 1.363 81 I CB -2.006 36.200 38.000 0.344 0.000 1.051 81 I HN 0.224 8.613 8.210 0.298 0.000 0.413 82 A N -0.667 122.400 122.820 0.413 0.000 1.930 82 A HA -0.357 4.235 4.320 0.454 0.000 0.217 82 A C 2.229 180.060 177.584 0.413 0.000 1.175 82 A CA 3.002 55.272 52.037 0.388 0.000 0.627 82 A CB -0.753 18.385 19.000 0.230 0.000 0.815 82 A HN -0.530 7.797 8.150 0.304 0.004 0.443 83 S N 0.404 116.301 115.700 0.328 0.000 2.382 83 S HA -0.333 4.299 4.470 0.271 0.000 0.228 83 S C 1.832 176.606 174.600 0.291 0.000 1.027 83 S CA 4.086 62.440 58.200 0.258 0.000 0.991 83 S CB 0.205 63.477 63.200 0.120 0.000 0.823 83 S HN -0.047 8.344 8.310 0.282 0.088 0.469 84 Y N 3.334 123.781 120.300 0.246 0.000 2.145 84 Y HA -0.401 4.232 4.550 0.137 0.000 0.286 84 Y C 1.683 177.653 175.900 0.118 0.000 1.145 84 Y CA 3.873 62.088 58.100 0.192 0.000 1.148 84 Y CB -0.078 38.574 38.460 0.319 0.000 0.981 84 Y HN -0.272 8.226 8.280 0.536 0.105 0.507 85 F N -3.109 116.967 119.950 0.211 0.000 2.186 85 F HA -0.479 4.048 4.527 -0.000 0.000 0.299 85 F C 2.283 178.179 175.800 0.160 0.000 1.090 85 F CA 4.566 62.644 58.000 0.131 0.000 1.307 85 F CB -0.319 38.814 39.000 0.222 0.000 1.019 85 F HN -0.561 8.109 8.300 0.616 0.000 0.489 86 H N 0.063 119.287 119.070 0.257 0.000 2.387 86 H HA -0.364 4.362 4.556 0.169 -0.069 0.299 86 H C 2.751 178.108 175.328 0.048 0.000 1.090 86 H CA 2.876 59.012 56.048 0.147 0.000 1.332 86 H CB 0.320 30.153 29.762 0.119 0.000 1.386 86 H HN 0.370 8.834 8.280 0.484 0.106 0.516 87 S N -1.515 114.254 115.700 0.115 0.000 2.447 87 S HA -0.180 4.273 4.470 -0.028 0.000 0.233 87 S C 1.049 175.588 174.600 -0.103 0.000 1.006 87 S CA 1.894 60.072 58.200 -0.036 0.000 0.957 87 S CB -0.083 63.068 63.200 -0.082 0.000 0.773 87 S HN -0.121 8.162 8.310 0.131 0.106 0.507 88 R N -1.740 118.674 120.500 -0.144 0.000 2.363 88 R HA -0.003 4.185 4.340 -0.254 0.000 0.236 88 R C -0.422 175.888 176.300 0.017 0.000 0.966 88 R CA -1.716 54.270 56.100 -0.189 0.000 1.100 88 R CB -1.555 28.515 30.300 -0.385 0.000 1.125 88 R HN -0.637 7.402 8.270 -0.108 0.167 0.514 89 N N -2.647 116.105 118.700 0.086 0.000 2.740 89 N HA -0.428 4.473 4.740 0.160 -0.065 0.248 89 N C -1.659 173.928 175.510 0.128 0.000 1.062 89 N CA 1.197 54.315 53.050 0.112 0.000 0.704 89 N CB -1.292 37.220 38.487 0.043 0.000 0.968 89 N HN -0.294 7.924 8.380 0.081 0.210 0.547 90 Y N -1.338 119.000 120.300 0.065 0.000 2.535 90 Y HA 0.272 4.826 4.550 0.007 0.000 0.351 90 Y C -2.511 173.374 175.900 -0.026 0.000 1.050 90 Y CA -2.957 55.172 58.100 0.049 0.000 1.168 90 Y CB 1.365 39.923 38.460 0.163 0.000 1.116 90 Y HN -0.507 7.840 8.280 0.293 0.109 0.654 91 P HA -0.083 3.993 4.420 -0.573 0.000 0.264 91 P C -0.962 176.232 177.300 -0.178 0.000 1.229 91 P CA -0.246 62.588 63.100 -0.445 0.000 0.780 91 P CB 0.146 31.445 31.700 -0.669 0.000 0.808 92 L N 3.256 124.452 121.223 -0.046 0.000 2.559 92 L HA -0.189 4.178 4.340 0.044 0.000 0.274 92 L C 0.999 177.790 176.870 -0.132 0.000 1.205 92 L CA 0.371 55.202 54.840 -0.016 0.000 0.907 92 L CB -0.005 42.068 42.059 0.024 0.000 1.153 92 L HN 0.070 8.295 8.230 -0.009 0.000 0.490 93 K N 1.757 122.026 120.400 -0.219 0.000 2.103 93 K HA -0.282 3.758 4.320 -0.468 0.000 0.207 93 K C -0.169 175.967 176.600 -0.773 0.000 1.048 93 K CA 2.132 58.089 56.287 -0.550 0.000 0.930 93 K CB 0.199 32.286 32.500 -0.689 0.000 0.716 93 K HN 0.171 8.343 8.250 -0.129 0.000 0.444 94 F N -4.947 115.008 119.950 0.009 0.000 2.691 94 F HA 0.348 4.886 4.527 0.019 0.000 0.371 94 F C -2.384 173.427 175.800 0.019 0.000 1.159 94 F CA -2.949 55.061 58.000 0.017 0.000 1.174 94 F CB -0.260 38.755 39.000 0.025 0.000 1.419 94 F HN -0.664 7.598 8.300 -0.045 0.012 0.514 95 P HA -0.079 4.397 4.420 0.094 0.000 0.230 95 P C 0.135 177.494 177.300 0.098 0.000 1.158 95 P CA 1.126 64.288 63.100 0.103 0.000 0.769 95 P CB 0.492 32.242 31.700 0.083 0.000 0.807 96 Q N -3.402 116.477 119.800 0.131 0.000 2.282 96 Q HA 0.001 4.375 4.340 0.057 0.000 0.205 96 Q C -0.783 175.292 176.000 0.126 0.000 0.915 96 Q CA -1.269 54.595 55.803 0.102 0.000 0.949 96 Q CB -0.805 27.999 28.738 0.111 0.000 1.035 96 Q HN 0.302 8.604 8.270 0.183 0.078 0.484 97 L N -0.112 121.189 121.223 0.130 0.000 2.326 97 L HA 0.071 4.515 4.340 0.175 0.000 0.278 97 L C -1.060 175.883 176.870 0.122 0.000 1.092 97 L CA -0.906 54.022 54.840 0.147 0.000 0.810 97 L CB 1.187 43.321 42.059 0.126 0.000 1.153 97 L HN -0.807 7.388 8.230 0.129 0.113 0.439 98 H N 2.652 121.715 119.070 -0.012 0.000 3.004 98 H HA 0.104 4.652 4.556 -0.014 0.000 0.267 98 H C 0.041 175.367 175.328 -0.004 0.000 1.165 98 H CA -0.206 55.832 56.048 -0.017 0.000 1.450 98 H CB -1.168 28.569 29.762 -0.042 0.000 1.488 98 H HN 0.400 8.909 8.280 0.383 0.000 0.478 99 C N 2.411 121.739 119.300 0.048 0.000 2.700 99 C HA -0.209 4.345 4.460 0.043 -0.069 0.397 99 C C -0.415 174.586 174.990 0.018 0.000 1.301 99 C CA 1.077 60.111 59.018 0.027 0.000 2.219 99 C CB 1.241 28.980 27.740 -0.002 0.000 2.699 99 C HN 0.402 8.626 8.230 -0.009 0.000 0.669 100 L N -0.223 120.997 121.223 -0.005 0.000 2.410 100 L HA -0.062 4.388 4.340 0.003 -0.109 0.273 100 L C -0.275 176.555 176.870 -0.066 0.000 1.144 100 L CA -0.096 54.729 54.840 -0.024 0.000 0.863 100 L CB -0.258 41.779 42.059 -0.037 0.000 1.140 100 L HN 0.627 8.736 8.230 -0.006 0.118 0.463 101 N N 4.748 123.418 118.700 -0.051 0.000 2.448 101 N HA 0.244 5.106 4.740 -0.090 -0.176 0.250 101 N C -0.455 175.003 175.510 -0.087 0.000 1.136 101 N CA -0.013 52.995 53.050 -0.070 0.000 0.953 101 N CB 0.418 38.878 38.487 -0.045 0.000 1.251 101 N HN 0.213 8.462 8.380 -0.026 0.116 0.502 102 V N 0.843 120.676 119.914 -0.135 0.000 3.285 102 V HA 0.567 4.629 4.120 -0.098 0.000 0.302 102 V C 0.165 176.164 176.094 -0.157 0.000 1.247 102 V CA -3.116 59.094 62.300 -0.150 0.000 1.035 102 V CB 2.736 34.414 31.823 -0.241 0.000 1.223 102 V HN 0.344 8.436 8.190 -0.164 0.000 0.475 103 G N -1.470 107.239 108.800 -0.152 0.000 2.596 103 G HA2 -0.323 3.571 3.960 -0.111 0.000 0.258 103 G HA3 -0.323 3.737 3.960 -0.155 -0.193 0.258 103 G C -1.073 173.791 174.900 -0.060 0.000 1.207 103 G CA 0.069 45.096 45.100 -0.122 0.000 0.954 103 G HN 0.049 8.259 8.290 -0.134 0.000 0.551 104 S N 0.687 116.348 115.700 -0.064 0.000 2.752 104 S HA 0.360 4.808 4.470 -0.036 0.000 0.284 104 S C 0.014 174.586 174.600 -0.046 0.000 1.189 104 S CA -0.726 57.448 58.200 -0.044 0.000 0.835 104 S CB 3.135 66.315 63.200 -0.033 0.000 1.192 104 S HN 0.381 8.512 8.310 -0.083 0.129 0.506 105 S N 0.877 116.556 115.700 -0.036 0.000 2.370 105 S HA -0.185 4.265 4.470 -0.034 0.000 0.226 105 S C 1.384 175.962 174.600 -0.037 0.000 1.033 105 S CA 3.136 61.316 58.200 -0.033 0.000 1.011 105 S CB -0.227 62.958 63.200 -0.025 0.000 0.852 105 S HN 0.521 8.813 8.310 -0.030 0.000 0.457 106 I N -5.983 114.565 120.570 -0.038 0.000 2.339 106 I HA -0.037 4.111 4.170 -0.037 0.000 0.245 106 I C 0.341 176.424 176.117 -0.057 0.000 1.096 106 I CA 0.925 62.201 61.300 -0.041 0.000 1.408 106 I CB 0.020 37.999 38.000 -0.034 0.000 1.092 106 I HN -0.807 7.377 8.210 -0.035 0.005 0.423 107 K N 3.071 123.432 120.400 -0.066 0.000 2.142 107 K HA 0.030 4.289 4.320 -0.100 0.000 0.250 107 K C -0.862 175.674 176.600 -0.108 0.000 1.148 107 K CA -0.850 55.381 56.287 -0.093 0.000 1.040 107 K CB -0.538 31.904 32.500 -0.096 0.000 1.569 107 K HN -0.513 7.703 8.250 -0.057 0.000 0.361 108 S N 6.957 122.594 115.700 -0.105 0.000 2.681 108 S HA 0.128 4.538 4.470 -0.100 0.000 0.313 108 S C -0.550 173.965 174.600 -0.141 0.000 1.137 108 S CA 0.038 58.175 58.200 -0.105 0.000 1.045 108 S CB -1.040 62.113 63.200 -0.078 0.000 1.208 108 S HN -0.266 7.957 8.310 -0.096 0.029 0.523 109 I N 0.495 120.962 120.570 -0.173 0.000 2.603 109 I HA 0.404 4.442 4.170 -0.219 0.000 0.300 109 I C -2.065 173.931 176.117 -0.202 0.000 1.017 109 I CA -1.680 59.487 61.300 -0.221 0.000 1.098 109 I CB 3.015 40.837 38.000 -0.296 0.000 1.279 109 I HN -0.277 7.833 8.210 -0.166 0.000 0.437 110 L N 2.822 123.936 121.223 -0.181 0.000 2.305 110 L HA 0.825 5.314 4.340 -0.125 -0.224 0.284 110 L C -0.289 176.497 176.870 -0.140 0.000 1.013 110 L CA -1.265 53.498 54.840 -0.128 0.000 0.819 110 L CB 0.878 42.899 42.059 -0.064 0.000 1.227 110 L HN 0.234 8.348 8.230 -0.193 0.000 0.417 111 L N 4.619 125.738 121.223 -0.174 0.000 2.287 111 L HA 0.437 4.636 4.340 -0.236 0.000 0.287 111 L C -2.147 174.717 176.870 -0.010 0.000 1.022 111 L CA -2.944 51.764 54.840 -0.219 0.000 0.814 111 L CB 1.270 43.034 42.059 -0.492 0.000 1.217 111 L HN 0.817 8.889 8.230 -0.152 0.067 0.420 112 P HA -0.058 4.363 4.420 0.002 0.000 0.257 112 P C 0.778 178.148 177.300 0.117 0.000 1.189 112 P CA 0.100 63.212 63.100 0.020 0.000 0.780 112 P CB 0.181 31.776 31.700 -0.175 0.000 0.772 113 I N 4.420 125.045 120.570 0.092 0.000 2.567 113 I HA -0.437 3.808 4.170 0.124 0.000 0.257 113 I C 1.012 177.183 176.117 0.090 0.000 1.184 113 I CA 2.678 64.040 61.300 0.103 0.000 1.451 113 I CB 0.074 38.128 38.000 0.091 0.000 1.089 113 I HN 0.050 8.303 8.210 0.073 0.000 0.441 114 E N 0.513 120.762 120.200 0.082 0.000 2.110 114 E HA -0.236 4.174 4.350 0.099 0.000 0.193 114 E C 0.508 177.126 176.600 0.029 0.000 0.988 114 E CA 2.325 58.778 56.400 0.088 0.000 0.804 114 E CB -0.514 29.273 29.700 0.145 0.000 0.745 114 E HN 0.257 8.627 8.360 0.081 0.038 0.458 115 L N -2.232 118.965 121.223 -0.043 0.000 2.688 115 L HA 0.116 4.368 4.340 -0.146 0.000 0.234 115 L C -1.466 175.218 176.870 -0.310 0.000 1.192 115 L CA -0.835 53.871 54.840 -0.223 0.000 0.984 115 L CB -0.753 41.050 42.059 -0.427 0.000 1.232 115 L HN -0.488 7.613 8.230 -0.007 0.124 0.465 116 C N -0.526 118.738 119.300 -0.060 0.000 2.351 116 C HA 0.304 4.768 4.460 0.006 0.000 0.326 116 C C -1.437 173.568 174.990 0.024 0.000 1.272 116 C CA -1.197 57.841 59.018 0.033 0.000 1.650 116 C CB 2.611 30.443 27.740 0.153 0.000 2.257 116 C HN -0.396 7.728 8.230 0.001 0.108 0.505 117 S N 4.546 120.258 115.700 0.020 0.000 2.461 117 S HA 0.439 5.098 4.470 0.030 -0.170 0.322 117 S C -0.999 173.606 174.600 0.009 0.000 1.063 117 S CA -0.787 57.425 58.200 0.020 0.000 1.120 117 S CB 0.313 63.521 63.200 0.014 0.000 0.968 117 S HN 0.929 9.147 8.310 0.022 0.106 0.467 118 I N 7.387 127.944 120.570 -0.022 0.000 2.379 118 I HA 0.120 4.251 4.170 -0.064 0.000 0.290 118 I C -1.806 174.269 176.117 -0.071 0.000 1.063 118 I CA -1.030 60.216 61.300 -0.090 0.000 1.351 118 I CB 1.462 39.313 38.000 -0.249 0.000 1.410 118 I HN 0.901 9.106 8.210 -0.009 0.000 0.505 119 E N 10.009 130.178 120.200 -0.051 0.000 2.257 119 E HA 0.182 4.698 4.350 -0.002 -0.166 0.278 119 E C 0.954 177.530 176.600 -0.040 0.000 1.049 119 E CA 0.115 56.499 56.400 -0.027 0.000 0.876 119 E CB 0.445 30.133 29.700 -0.019 0.000 1.035 119 E HN 0.391 8.721 8.360 -0.050 0.000 0.419 120 E N 7.124 127.324 120.200 0.000 0.000 2.268 120 E HA -0.262 4.078 4.350 -0.017 0.000 0.195 120 E C 0.715 177.320 176.600 0.008 0.000 0.995 120 E CA 2.056 58.468 56.400 0.019 0.000 0.836 120 E CB -0.340 29.416 29.700 0.092 0.000 0.763 120 E HN 0.101 8.479 8.360 0.029 0.000 0.491 121 G N -1.314 107.487 108.800 0.002 0.000 2.492 121 G HA2 -0.079 3.882 3.960 0.003 0.000 0.214 121 G HA3 -0.079 3.881 3.960 0.001 0.000 0.214 121 G C 0.939 175.826 174.900 -0.022 0.000 1.147 121 G CA 0.795 45.893 45.100 -0.003 0.000 0.809 121 G HN 0.478 8.735 8.290 0.005 0.036 0.533 122 Q N -0.452 119.328 119.800 -0.033 0.000 2.187 122 Q HA -0.044 4.271 4.340 -0.041 0.000 0.199 122 Q C 0.922 176.879 176.000 -0.071 0.000 0.957 122 Q CA 0.412 56.187 55.803 -0.047 0.000 0.857 122 Q CB -0.004 28.706 28.738 -0.046 0.000 0.929 122 Q HN -0.501 7.656 8.270 -0.029 0.095 0.453 123 A N 0.000 122.766 122.820 -0.090 0.000 2.254 123 A HA 0.000 4.289 4.320 -0.166 -0.069 0.244 123 A CA 0.000 51.949 52.037 -0.147 0.000 0.836 123 A CB 0.000 18.885 19.000 -0.192 0.000 0.831 123 A HN 0.000 8.084 8.150 -0.077 0.020 0.486