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 3k0r_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHKIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 2 V HA 0.000 4.140 4.120 0.033 0.000 0.244 2 V C 0.000 176.123 176.094 0.049 0.000 1.182 2 V CA 0.000 62.322 62.300 0.037 0.000 1.235 2 V CB 0.000 31.841 31.823 0.030 0.000 1.184 3 N N 2.670 121.409 118.700 0.064 0.000 2.292 3 N HA 0.047 4.837 4.740 0.083 0.000 0.258 3 N C -1.562 173.986 175.510 0.064 0.000 1.261 3 N CA -0.236 52.863 53.050 0.081 0.000 0.845 3 N CB -0.087 38.474 38.487 0.124 0.000 1.064 3 N HN -0.283 8.137 8.380 0.067 0.000 0.471 4 P HA 0.233 4.687 4.420 0.056 0.000 0.274 4 P C -1.725 175.610 177.300 0.058 0.000 1.246 4 P CA -0.379 62.756 63.100 0.058 0.000 0.795 4 P CB 1.476 33.213 31.700 0.062 0.000 1.006 5 T N 0.817 115.417 114.554 0.075 0.000 2.841 5 T HA 0.809 5.459 4.350 0.082 -0.250 0.285 5 T C -0.823 173.966 174.700 0.148 0.000 0.991 5 T CA -0.832 61.325 62.100 0.094 0.000 0.966 5 T CB 2.053 70.968 68.868 0.079 0.000 0.962 5 T HN -0.070 8.216 8.240 0.078 0.000 0.438 6 V N 0.997 121.029 119.914 0.197 0.000 3.113 6 V HA 0.964 5.305 4.120 0.221 -0.088 0.316 6 V C -2.621 173.673 176.094 0.334 0.000 1.125 6 V CA -3.537 58.899 62.300 0.226 0.000 1.026 6 V CB 3.584 35.505 31.823 0.164 0.000 1.080 6 V HN 0.437 8.753 8.190 0.211 0.000 0.444 7 F N -4.487 115.610 119.950 0.245 0.000 2.599 7 F HA 0.956 5.742 4.527 0.147 -0.171 0.311 7 F C -2.380 173.724 175.800 0.507 0.000 1.076 7 F CA -3.126 55.014 58.000 0.234 0.000 0.937 7 F CB 3.861 42.941 39.000 0.133 0.000 1.282 7 F HN -0.030 8.234 8.300 -0.061 0.000 0.460 8 F N -0.277 119.905 119.950 0.387 0.000 2.467 8 F HA 0.523 5.254 4.527 0.102 -0.143 0.336 8 F C -0.777 175.260 175.800 0.394 0.000 1.123 8 F CA -4.068 54.109 58.000 0.296 0.000 0.964 8 F CB 2.181 41.413 39.000 0.387 0.000 1.136 8 F HN 0.616 9.260 8.300 0.574 0.000 0.447 9 D N 4.708 125.445 120.400 0.561 0.000 2.352 9 D HA 0.223 5.191 4.640 0.334 -0.127 0.245 9 D C -0.803 175.659 176.300 0.271 0.000 1.224 9 D CA 0.303 54.523 54.000 0.368 0.000 0.879 9 D CB 0.443 41.431 40.800 0.313 0.000 1.057 9 D HN 0.364 8.937 8.370 0.515 0.106 0.491 10 I N 4.020 124.739 120.570 0.248 0.000 2.428 10 I HA 0.487 4.985 4.170 0.232 -0.189 0.289 10 I C -1.205 174.979 176.117 0.112 0.000 1.019 10 I CA -1.722 59.698 61.300 0.201 0.000 1.351 10 I CB -0.154 37.952 38.000 0.177 0.000 1.412 10 I HN 0.044 8.397 8.210 0.238 0.000 0.513 11 A N 6.712 129.582 122.820 0.083 0.000 2.435 11 A HA 0.541 5.000 4.320 0.021 -0.126 0.304 11 A C -2.321 175.250 177.584 -0.022 0.000 1.064 11 A CA -1.752 50.304 52.037 0.031 0.000 0.727 11 A CB 3.947 22.970 19.000 0.037 0.000 1.284 11 A HN 0.703 8.914 8.150 0.102 0.000 0.415 12 V N 1.756 121.619 119.914 -0.085 0.000 2.409 12 V HA 0.321 4.441 4.120 -0.215 -0.129 0.291 12 V C 0.030 176.043 176.094 -0.135 0.000 1.020 12 V CA -1.590 60.591 62.300 -0.197 0.000 0.848 12 V CB 2.172 33.776 31.823 -0.365 0.000 0.990 12 V HN -0.284 7.864 8.190 -0.069 0.000 0.430 13 D N 9.741 130.075 120.400 -0.110 0.000 2.745 13 D HA -0.394 4.224 4.640 -0.037 0.000 0.225 13 D C 0.389 176.670 176.300 -0.032 0.000 1.212 13 D CA 1.689 55.657 54.000 -0.054 0.000 0.632 13 D CB -1.688 39.085 40.800 -0.046 0.000 0.994 13 D HN 0.586 8.882 8.370 -0.124 0.000 0.407 14 G N -4.531 104.257 108.800 -0.021 0.000 2.234 14 G HA2 -0.507 3.456 3.960 0.006 0.000 0.260 14 G HA3 -0.507 3.452 3.960 -0.001 0.000 0.260 14 G C -0.429 174.470 174.900 -0.000 0.000 0.987 14 G CA 0.025 45.123 45.100 -0.003 0.000 0.625 14 G HN 0.318 8.591 8.290 -0.022 0.004 0.532 15 E N 2.433 122.625 120.200 -0.013 0.000 2.046 15 E HA 0.326 4.679 4.350 0.005 0.000 0.279 15 E C -2.030 174.571 176.600 0.002 0.000 0.989 15 E CA -3.271 53.127 56.400 -0.004 0.000 0.798 15 E CB 0.429 30.125 29.700 -0.007 0.000 1.086 15 E HN -0.354 7.809 8.360 -0.028 0.180 0.399 16 P HA -0.246 4.336 4.420 0.042 -0.137 0.259 16 P C -1.263 176.053 177.300 0.027 0.000 1.155 16 P CA 1.060 64.179 63.100 0.031 0.000 0.759 16 P CB 0.322 32.041 31.700 0.032 0.000 0.753 17 L N 3.414 124.658 121.223 0.035 0.000 2.388 17 L HA 0.185 4.543 4.340 0.031 0.000 0.209 17 L C -0.092 176.802 176.870 0.040 0.000 1.061 17 L CA -0.487 54.373 54.840 0.035 0.000 0.834 17 L CB 1.672 43.750 42.059 0.031 0.000 1.029 17 L HN 0.621 8.879 8.230 0.046 0.000 0.473 18 G N -2.838 105.994 108.800 0.052 0.000 2.336 18 G HA2 -0.019 3.961 3.960 0.033 0.000 0.300 18 G HA3 -0.019 3.961 3.960 0.032 0.000 0.300 18 G C -3.564 171.382 174.900 0.076 0.000 1.375 18 G CA -0.612 44.515 45.100 0.044 0.000 0.885 18 G HN -1.007 7.324 8.290 0.067 0.000 0.599 19 R N 0.669 121.202 120.500 0.055 0.000 2.346 19 R HA 0.649 5.285 4.340 0.187 -0.184 0.311 19 R C -0.568 175.760 176.300 0.047 0.000 0.983 19 R CA -0.907 55.253 56.100 0.099 0.000 0.880 19 R CB 1.885 32.203 30.300 0.029 0.000 1.100 19 R HN 0.093 8.377 8.270 0.024 0.000 0.453 20 V N 6.747 126.700 119.914 0.064 0.000 2.547 20 V HA 0.508 4.656 4.120 -0.187 -0.140 0.299 20 V C -1.330 174.605 176.094 -0.265 0.000 1.040 20 V CA -1.390 60.807 62.300 -0.172 0.000 0.913 20 V CB 2.321 33.980 31.823 -0.274 0.000 0.992 20 V HN 0.171 8.469 8.190 0.180 0.000 0.449 21 S N 2.758 118.212 115.700 -0.410 0.000 2.600 21 S HA 0.990 5.551 4.470 -0.118 -0.161 0.300 21 S C -0.616 173.615 174.600 -0.615 0.000 1.087 21 S CA -2.037 55.987 58.200 -0.293 0.000 0.965 21 S CB 3.207 66.370 63.200 -0.062 0.000 1.089 21 S HN 0.285 8.354 8.310 -0.402 0.000 0.496 22 F N -1.690 118.187 119.950 -0.122 0.000 2.569 22 F HA 0.449 5.158 4.527 -0.237 -0.325 0.312 22 F C -1.119 174.563 175.800 -0.196 0.000 1.109 22 F CA -1.082 56.785 58.000 -0.223 0.000 0.919 22 F CB 4.623 43.419 39.000 -0.341 0.000 1.211 22 F HN 0.817 9.187 8.300 0.117 0.000 0.446 23 E N 2.854 123.010 120.200 -0.074 0.000 2.194 23 E HA 0.341 4.807 4.350 -0.064 -0.154 0.284 23 E C -1.103 175.235 176.600 -0.436 0.000 1.035 23 E CA -1.257 55.049 56.400 -0.157 0.000 0.836 23 E CB 1.913 31.552 29.700 -0.102 0.000 1.070 23 E HN 0.245 8.540 8.360 -0.108 0.000 0.401 24 L N 5.331 126.394 121.223 -0.267 0.000 2.275 24 L HA 0.188 4.360 4.340 -0.498 -0.131 0.288 24 L C 0.220 177.013 176.870 -0.127 0.000 1.046 24 L CA -1.155 53.517 54.840 -0.281 0.000 0.805 24 L CB 0.666 42.715 42.059 -0.016 0.000 1.193 24 L HN 0.147 8.310 8.230 -0.112 0.000 0.426 25 F N 3.030 123.002 119.950 0.038 0.000 2.659 25 F HA 0.223 4.760 4.527 0.016 0.000 0.360 25 F C 0.153 175.981 175.800 0.047 0.000 1.218 25 F CA -2.574 55.443 58.000 0.029 0.000 1.317 25 F CB -2.779 36.224 39.000 0.006 0.000 1.697 25 F HN 0.549 8.666 8.300 -0.306 0.000 0.637 26 A N 3.144 126.075 122.820 0.185 0.000 2.019 26 A HA -0.267 4.124 4.320 0.118 0.000 0.219 26 A C 0.564 178.209 177.584 0.102 0.000 1.164 26 A CA 2.533 54.643 52.037 0.122 0.000 0.644 26 A CB -0.382 18.670 19.000 0.086 0.000 0.805 26 A HN -0.237 8.043 8.150 0.162 -0.033 0.449 27 D N -4.568 115.897 120.400 0.108 0.000 2.378 27 D HA -0.140 4.530 4.640 0.051 0.000 0.222 27 D C 0.834 177.164 176.300 0.050 0.000 0.980 27 D CA 1.785 55.824 54.000 0.066 0.000 0.907 27 D CB -0.188 40.643 40.800 0.052 0.000 0.899 27 D HN -0.457 8.177 8.370 0.134 -0.184 0.527 28 K N -2.755 117.692 120.400 0.079 0.000 2.548 28 K HA 0.224 4.559 4.320 0.025 0.000 0.209 28 K C -0.148 176.490 176.600 0.063 0.000 1.420 28 K CA 0.498 56.815 56.287 0.049 0.000 0.985 28 K CB 3.557 36.067 32.500 0.017 0.000 1.249 28 K HN -0.399 7.764 8.250 0.125 0.161 0.557 29 V N -4.913 115.065 119.914 0.106 0.000 2.546 29 V HA 0.546 4.695 4.120 0.049 0.000 0.260 29 V C -2.811 173.333 176.094 0.084 0.000 0.933 29 V CA -3.501 58.850 62.300 0.086 0.000 0.994 29 V CB 0.347 32.242 31.823 0.120 0.000 1.160 29 V HN -0.218 8.058 8.190 0.143 0.000 0.523 30 P HA -0.327 4.204 4.420 0.060 -0.075 0.215 30 P C 0.985 178.309 177.300 0.039 0.000 1.163 30 P CA 3.665 66.793 63.100 0.047 0.000 0.894 30 P CB 0.113 31.828 31.700 0.024 0.000 0.791 31 K N -3.784 116.623 120.400 0.012 0.000 2.097 31 K HA -0.260 4.067 4.320 0.012 0.000 0.205 31 K C 2.764 179.380 176.600 0.026 0.000 1.050 31 K CA 2.811 59.087 56.287 -0.018 0.000 0.938 31 K CB -0.083 32.327 32.500 -0.150 0.000 0.718 31 K HN -0.204 8.507 8.250 0.003 -0.459 0.442 32 T N 1.925 116.515 114.554 0.059 0.000 2.812 32 T HA -0.391 4.055 4.350 0.160 0.000 0.264 32 T C 1.295 175.941 174.700 -0.090 0.000 1.042 32 T CA 4.538 66.661 62.100 0.040 0.000 1.140 32 T CB -0.054 68.808 68.868 -0.010 0.000 0.870 32 T HN -0.088 8.515 8.240 0.060 -0.327 0.445 33 A N 0.685 123.518 122.820 0.022 0.000 1.972 33 A HA -0.296 4.117 4.320 0.155 0.000 0.219 33 A C 1.425 179.062 177.584 0.089 0.000 1.169 33 A CA 3.268 55.366 52.037 0.102 0.000 0.635 33 A CB -0.762 18.318 19.000 0.134 0.000 0.810 33 A HN 0.179 8.365 8.150 0.060 0.000 0.446 34 E N -1.445 118.785 120.200 0.050 0.000 2.152 34 E HA -0.295 4.068 4.350 0.023 0.000 0.192 34 E C 1.878 178.452 176.600 -0.044 0.000 0.983 34 E CA 2.352 58.764 56.400 0.020 0.000 0.818 34 E CB -0.274 29.447 29.700 0.036 0.000 0.758 34 E HN -0.287 7.973 8.360 0.048 0.129 0.467 35 N N 0.224 118.893 118.700 -0.053 0.000 2.106 35 N HA -0.275 4.274 4.740 -0.319 0.000 0.188 35 N C 1.800 177.267 175.510 -0.070 0.000 1.029 35 N CA 3.201 56.154 53.050 -0.162 0.000 0.848 35 N CB -0.006 38.399 38.487 -0.137 0.000 1.007 35 N HN -0.656 7.613 8.380 -0.010 0.105 0.423 36 F N 1.745 121.630 119.950 -0.108 0.000 2.102 36 F HA -0.331 4.250 4.527 0.089 0.000 0.298 36 F C 1.514 177.305 175.800 -0.015 0.000 1.105 36 F CA 3.422 61.426 58.000 0.006 0.000 1.239 36 F CB 0.379 39.410 39.000 0.052 0.000 0.991 36 F HN -0.681 7.704 8.300 0.142 0.000 0.474 37 R N -0.616 119.974 120.500 0.150 0.000 2.115 37 R HA -0.586 3.788 4.340 0.056 0.000 0.239 37 R C 1.997 178.213 176.300 -0.141 0.000 1.133 37 R CA 3.676 59.789 56.100 0.022 0.000 0.935 37 R CB -0.114 30.208 30.300 0.038 0.000 0.853 37 R HN 0.228 8.627 8.270 0.215 0.000 0.433 38 A N -1.884 120.823 122.820 -0.189 0.000 1.972 38 A HA -0.201 3.970 4.320 -0.248 0.000 0.219 38 A C 2.287 179.620 177.584 -0.419 0.000 1.169 38 A CA 2.809 54.675 52.037 -0.286 0.000 0.635 38 A CB -0.422 18.390 19.000 -0.314 0.000 0.810 38 A HN -0.224 7.830 8.150 -0.160 0.000 0.446 39 L N -3.344 117.569 121.223 -0.517 0.000 2.313 39 L HA -0.156 3.702 4.340 -0.804 0.000 0.214 39 L C 2.339 178.773 176.870 -0.726 0.000 1.119 39 L CA 2.008 56.353 54.840 -0.825 0.000 0.809 39 L CB -0.357 40.935 42.059 -1.278 0.000 0.933 39 L HN -0.307 7.636 8.230 -0.454 0.014 0.449 40 S N -0.407 115.026 115.700 -0.445 0.000 2.406 40 S HA -0.165 4.224 4.470 -0.135 0.000 0.228 40 S C 1.634 176.082 174.600 -0.253 0.000 1.020 40 S CA 3.370 61.426 58.200 -0.240 0.000 0.965 40 S CB -0.295 62.796 63.200 -0.181 0.000 0.798 40 S HN -0.042 7.992 8.310 -0.431 0.017 0.488 41 T N -4.993 109.409 114.554 -0.254 0.000 3.054 41 T HA 0.029 4.271 4.350 -0.179 0.000 0.259 41 T C 1.478 176.031 174.700 -0.244 0.000 1.092 41 T CA 0.992 62.967 62.100 -0.209 0.000 1.121 41 T CB 0.569 69.339 68.868 -0.164 0.000 0.912 41 T HN -0.708 7.372 8.240 -0.267 0.000 0.489 42 G N 2.237 110.829 108.800 -0.346 0.000 2.168 42 G HA2 -0.385 3.458 3.960 -0.501 0.000 0.257 42 G HA3 -0.385 3.385 3.960 -0.318 0.000 0.257 42 G C 1.002 175.691 174.900 -0.353 0.000 0.997 42 G CA 0.936 45.805 45.100 -0.385 0.000 0.708 42 G HN -0.353 7.696 8.290 -0.401 0.000 0.520 43 E N -0.172 119.838 120.200 -0.317 0.000 2.204 43 E HA -0.224 4.001 4.350 -0.209 0.000 0.195 43 E C 0.231 176.642 176.600 -0.314 0.000 0.990 43 E CA 1.812 58.057 56.400 -0.259 0.000 0.821 43 E CB -0.437 29.140 29.700 -0.205 0.000 0.750 43 E HN -0.254 7.881 8.360 -0.308 0.040 0.477 44 K N -2.994 117.114 120.400 -0.487 0.000 2.487 44 K HA 0.012 4.119 4.320 -0.355 0.000 0.192 44 K C 0.235 176.498 176.600 -0.562 0.000 1.027 44 K CA -0.350 55.608 56.287 -0.547 0.000 1.054 44 K CB -0.183 31.875 32.500 -0.735 0.000 0.824 44 K HN -0.081 7.803 8.250 -0.581 0.018 0.510 45 G N -0.864 107.644 108.800 -0.486 0.000 2.179 45 G HA2 -0.290 3.569 3.960 -0.169 0.000 0.220 45 G HA3 -0.290 3.607 3.960 -0.106 0.000 0.220 45 G C -1.064 173.768 174.900 -0.113 0.000 0.990 45 G CA 0.221 45.187 45.100 -0.223 0.000 0.646 45 G HN -0.252 7.590 8.290 -0.487 0.155 0.517 46 F N -4.307 115.508 119.950 -0.224 0.000 2.662 46 F HA 0.557 4.931 4.527 -0.256 0.000 0.312 46 F C -1.675 173.761 175.800 -0.607 0.000 1.113 46 F CA -2.096 55.712 58.000 -0.320 0.000 0.951 46 F CB 1.045 39.937 39.000 -0.181 0.000 1.344 46 F HN -0.756 6.781 8.300 -1.181 0.055 0.462 47 G N -1.589 106.761 108.800 -0.750 0.000 2.360 47 G HA2 -0.078 2.974 3.960 -1.513 0.000 0.276 47 G HA3 -0.078 3.505 3.960 -0.853 -0.134 0.276 47 G C -1.467 172.918 174.900 -0.859 0.000 1.256 47 G CA 0.490 44.931 45.100 -1.098 0.000 0.890 47 G HN -0.488 7.423 8.290 -0.630 0.000 0.486 48 Y N -1.751 118.236 120.300 -0.523 0.000 2.457 48 Y HA -0.187 4.219 4.550 -0.240 0.000 0.292 48 Y C 1.041 176.765 175.900 -0.295 0.000 1.125 48 Y CA 0.080 57.963 58.100 -0.361 0.000 1.254 48 Y CB 0.721 38.907 38.460 -0.458 0.000 1.012 48 Y HN 0.036 7.952 8.280 -0.606 0.000 0.555 49 K N 0.242 120.561 120.400 -0.136 0.000 2.466 49 K HA -0.492 3.755 4.320 -0.121 0.000 0.278 49 K C 0.904 177.487 176.600 -0.028 0.000 1.048 49 K CA 2.408 58.634 56.287 -0.102 0.000 1.088 49 K CB -0.450 31.992 32.500 -0.096 0.000 0.884 49 K HN -0.461 7.677 8.250 -0.187 0.000 0.478 50 G N 5.831 114.629 108.800 -0.003 0.000 2.213 50 G HA2 -0.336 3.649 3.960 0.042 0.000 0.236 50 G HA3 -0.336 3.660 3.960 0.061 0.000 0.236 50 G C -0.881 174.085 174.900 0.111 0.000 0.991 50 G CA -0.135 44.996 45.100 0.051 0.000 0.629 50 G HN 0.803 9.078 8.290 -0.024 0.000 0.517 51 S N -0.630 115.135 115.700 0.109 0.000 2.655 51 S HA 0.229 4.900 4.470 0.335 0.000 0.265 51 S C -0.740 173.924 174.600 0.107 0.000 1.240 51 S CA -0.943 57.364 58.200 0.179 0.000 0.986 51 S CB 2.495 65.780 63.200 0.142 0.000 0.985 51 S HN -0.420 7.865 8.310 0.056 0.059 0.562 52 C N -2.639 116.743 119.300 0.137 0.000 2.595 52 C HA 0.777 5.441 4.460 0.144 -0.117 0.338 52 C C -0.662 174.322 174.990 -0.009 0.000 1.219 52 C CA -3.437 55.655 59.018 0.123 0.000 1.811 52 C CB 3.694 31.543 27.740 0.182 0.000 2.313 52 C HN 0.137 8.486 8.230 0.198 0.000 0.499 53 F N 0.485 120.478 119.950 0.071 0.000 2.439 53 F HA 0.048 4.668 4.527 -0.079 -0.140 0.356 53 F C 0.501 176.301 175.800 0.001 0.000 1.161 53 F CA 0.126 58.120 58.000 -0.011 0.000 1.151 53 F CB -0.623 38.378 39.000 0.001 0.000 1.222 53 F HN -0.234 8.354 8.300 0.481 0.000 0.558 54 H N -0.011 119.103 119.070 0.074 0.000 2.539 54 H HA 0.030 4.641 4.556 0.092 0.000 0.267 54 H C -1.031 174.342 175.328 0.074 0.000 0.982 54 H CA -0.239 55.852 56.048 0.071 0.000 1.146 54 H CB 0.665 30.446 29.762 0.032 0.000 1.382 54 H HN -0.194 7.972 8.280 -0.191 0.000 0.577 55 K N -0.401 119.854 120.400 -0.243 0.000 2.687 55 K HA 0.554 5.120 4.320 -0.017 -0.257 0.249 55 K C -2.681 173.875 176.600 -0.075 0.000 0.994 55 K CA -0.504 55.700 56.287 -0.140 0.000 0.913 55 K CB 2.338 34.699 32.500 -0.232 0.000 1.202 55 K HN -0.987 7.018 8.250 -0.317 0.054 0.460 56 I N 6.823 127.401 120.570 0.013 0.000 2.410 56 I HA 0.328 4.631 4.170 -0.005 -0.136 0.286 56 I C -2.046 174.096 176.117 0.040 0.000 1.009 56 I CA -0.799 60.516 61.300 0.024 0.000 1.111 56 I CB 2.721 40.756 38.000 0.059 0.000 1.262 56 I HN 0.032 8.265 8.210 0.039 0.000 0.443 57 I N 7.440 128.032 120.570 0.038 0.000 2.371 57 I HA 0.721 5.138 4.170 0.099 -0.187 0.282 57 I C -2.308 173.888 176.117 0.131 0.000 1.031 57 I CA -3.773 57.594 61.300 0.111 0.000 1.180 57 I CB 2.188 40.325 38.000 0.228 0.000 1.336 57 I HN 0.404 8.609 8.210 -0.008 0.000 0.467 58 P HA -0.227 4.234 4.420 0.068 0.000 0.264 58 P C -0.115 177.260 177.300 0.125 0.000 1.183 58 P CA 1.014 64.164 63.100 0.082 0.000 0.763 58 P CB -0.160 31.566 31.700 0.044 0.000 0.807 59 G N 2.009 110.886 108.800 0.128 0.000 2.179 59 G HA2 -0.376 3.716 3.960 0.130 0.000 0.260 59 G HA3 -0.376 3.665 3.960 0.134 0.000 0.260 59 G C -1.208 173.861 174.900 0.282 0.000 0.977 59 G CA 0.861 46.055 45.100 0.156 0.000 0.641 59 G HN 0.344 9.030 8.290 0.104 -0.333 0.533 60 F N -0.057 119.946 119.950 0.087 0.000 2.102 60 F HA 0.312 4.934 4.527 0.159 0.000 0.245 60 F C -2.803 173.056 175.800 0.098 0.000 1.049 60 F CA 0.012 58.083 58.000 0.118 0.000 1.227 60 F CB 1.841 40.910 39.000 0.115 0.000 1.527 60 F HN -0.351 8.061 8.300 0.283 0.057 0.624 61 M N -7.317 112.094 119.600 -0.314 0.000 2.790 61 M HA 0.497 5.028 4.480 -0.093 -0.106 0.272 61 M C -2.648 173.548 176.300 -0.172 0.000 1.168 61 M CA -0.832 54.294 55.300 -0.290 0.000 0.829 61 M CB 2.477 34.793 32.600 -0.474 0.000 1.675 61 M HN -0.585 7.561 8.290 -0.241 0.000 0.505 62 C N 0.313 119.601 119.300 -0.019 0.000 2.298 62 C HA 0.407 4.878 4.460 0.018 0.000 0.323 62 C C -1.477 173.643 174.990 0.216 0.000 1.284 62 C CA -0.767 58.286 59.018 0.059 0.000 1.577 62 C CB 2.016 29.736 27.740 -0.033 0.000 2.249 62 C HN 0.321 8.575 8.230 0.041 0.000 0.497 63 Q N 6.414 126.274 119.800 0.099 0.000 2.337 63 Q HA 0.902 5.363 4.340 -0.078 -0.168 0.266 63 Q C -1.529 174.212 176.000 -0.431 0.000 1.023 63 Q CA -1.898 53.825 55.803 -0.135 0.000 0.829 63 Q CB 3.944 32.522 28.738 -0.267 0.000 1.306 63 Q HN 0.592 8.875 8.270 0.022 0.000 0.449 64 G N 1.133 109.342 108.800 -0.985 0.000 2.947 64 G HA2 0.653 4.236 3.960 -0.628 0.000 0.293 64 G HA3 0.653 3.661 3.960 -1.587 0.000 0.293 64 G C -1.896 172.469 174.900 -0.892 0.000 1.243 64 G CA -0.690 43.748 45.100 -1.103 0.000 0.802 64 G HN 0.333 7.844 8.290 -1.299 0.000 0.560 65 G N -2.925 105.641 108.800 -0.389 0.000 2.175 65 G HA2 -0.503 3.818 3.960 0.601 0.000 0.244 65 G HA3 -0.503 3.845 3.960 0.418 -0.137 0.244 65 G C -1.808 173.278 174.900 0.310 0.000 0.982 65 G CA 0.486 45.769 45.100 0.305 0.000 0.641 65 G HN 0.112 8.181 8.290 -0.368 0.000 0.527 66 D N 1.196 121.615 120.400 0.032 0.000 2.483 66 D HA 0.010 4.498 4.640 -0.253 0.000 0.220 66 D C -0.520 175.558 176.300 -0.371 0.000 1.173 66 D CA -1.716 52.158 54.000 -0.210 0.000 0.964 66 D CB -1.223 39.374 40.800 -0.339 0.000 1.046 66 D HN -0.320 8.014 8.370 0.017 0.046 0.517 67 F N 0.338 120.144 119.950 -0.241 0.000 2.765 67 F HA 0.402 4.596 4.527 -0.554 0.000 0.302 67 F C 0.306 175.874 175.800 -0.387 0.000 1.111 67 F CA -0.415 57.377 58.000 -0.346 0.000 1.359 67 F CB 0.124 39.083 39.000 -0.068 0.000 1.097 67 F HN -0.482 7.494 8.300 -0.541 0.000 0.577 68 T N -4.284 109.867 114.554 -0.673 0.000 3.037 68 T HA 0.081 4.337 4.350 -0.157 0.000 0.251 68 T C 1.048 175.627 174.700 -0.203 0.000 1.079 68 T CA 0.632 62.519 62.100 -0.355 0.000 1.067 68 T CB 0.810 69.443 68.868 -0.392 0.000 0.948 68 T HN -0.424 7.400 8.240 -0.852 -0.095 0.496 69 R N -1.758 118.560 120.500 -0.302 0.000 2.495 69 R HA 0.122 4.548 4.340 0.144 0.000 0.299 69 R C -1.361 174.962 176.300 0.039 0.000 0.902 69 R CA -0.237 55.844 56.100 -0.031 0.000 1.103 69 R CB 2.329 32.566 30.300 -0.103 0.000 1.750 69 R HN -0.380 7.853 8.270 -0.509 -0.269 0.480 70 H N -3.717 115.263 119.070 -0.150 0.000 2.861 70 H HA -0.300 4.307 4.556 -0.113 -0.119 0.289 70 H C -1.472 173.719 175.328 -0.230 0.000 1.176 70 H CA 1.686 57.654 56.048 -0.133 0.000 1.146 70 H CB -2.813 26.924 29.762 -0.042 0.000 1.330 70 H HN -0.106 8.032 8.280 -0.570 -0.200 0.379 71 N N -5.832 112.653 118.700 -0.358 0.000 1.986 71 N HA 0.033 4.616 4.740 -0.263 0.000 0.227 71 N C 0.087 175.290 175.510 -0.512 0.000 1.387 71 N CA -0.218 52.623 53.050 -0.348 0.000 0.810 71 N CB 2.071 40.490 38.487 -0.114 0.000 1.140 71 N HN -0.543 7.849 8.380 -0.412 -0.259 0.504 72 G N -0.556 107.786 108.800 -0.763 0.000 2.201 72 G HA2 -0.321 3.590 3.960 -0.348 0.000 0.212 72 G HA3 -0.321 3.545 3.960 -0.156 0.000 0.212 72 G C 0.347 175.154 174.900 -0.154 0.000 0.994 72 G CA 0.472 45.346 45.100 -0.376 0.000 0.644 72 G HN -0.085 7.998 8.290 -0.767 -0.253 0.508 73 T N 0.017 114.467 114.554 -0.173 0.000 3.039 73 T HA 0.166 4.471 4.350 -0.074 0.000 0.250 73 T C 1.246 175.867 174.700 -0.133 0.000 1.052 73 T CA -0.065 61.970 62.100 -0.109 0.000 1.125 73 T CB 0.944 69.762 68.868 -0.083 0.000 0.908 73 T HN 0.137 8.577 8.240 -0.213 -0.328 0.473 74 G N 2.109 110.791 108.800 -0.197 0.000 2.504 74 G HA2 0.109 3.938 3.960 -0.218 0.000 0.257 74 G HA3 0.109 4.072 3.960 -0.300 -0.183 0.257 74 G C -0.689 174.034 174.900 -0.295 0.000 1.451 74 G CA -0.716 44.233 45.100 -0.252 0.000 1.059 74 G HN -0.355 8.184 8.290 -0.226 -0.384 0.550 75 G N -0.321 108.174 108.800 -0.510 0.000 2.719 75 G HA2 -0.268 2.978 3.960 -1.191 0.000 0.686 75 G HA3 -0.268 3.479 3.960 -0.355 0.000 0.686 75 G C -2.381 172.266 174.900 -0.422 0.000 1.201 75 G CA -0.432 44.292 45.100 -0.628 0.000 0.768 75 G HN -0.296 7.642 8.290 -0.622 -0.021 0.629 76 K N -1.603 118.584 120.400 -0.356 0.000 2.508 76 K HA 0.373 4.681 4.320 -0.019 0.000 0.260 76 K C -1.954 174.758 176.600 0.186 0.000 0.949 76 K CA -2.212 54.044 56.287 -0.051 0.000 0.834 76 K CB 3.405 35.819 32.500 -0.143 0.000 1.365 76 K HN -0.253 7.686 8.250 -0.518 0.000 0.437 77 S N 0.055 115.887 115.700 0.219 0.000 2.617 77 S HA 0.071 4.873 4.470 0.257 -0.178 0.259 77 S C 1.859 176.507 174.600 0.080 0.000 1.301 77 S CA -0.292 58.050 58.200 0.236 0.000 0.984 77 S CB 2.151 65.613 63.200 0.437 0.000 0.954 77 S HN -0.308 8.129 8.310 0.212 0.000 0.572 78 I N -6.387 114.039 120.570 -0.241 0.000 3.793 78 I HA 0.124 4.329 4.170 0.059 0.000 0.315 78 I C -0.854 175.014 176.117 -0.414 0.000 1.275 78 I CA 0.514 61.638 61.300 -0.295 0.000 1.214 78 I CB -0.196 37.482 38.000 -0.538 0.000 1.018 78 I HN -0.170 7.964 8.210 -0.469 -0.205 0.439 79 Y N -1.277 118.996 120.300 -0.045 0.000 2.458 79 Y HA 0.028 4.542 4.550 -0.061 0.000 0.256 79 Y C 0.366 176.270 175.900 0.007 0.000 1.159 79 Y CA -0.423 57.642 58.100 -0.059 0.000 1.261 79 Y CB 0.612 38.982 38.460 -0.150 0.000 1.119 79 Y HN -0.570 7.527 8.280 -0.191 0.069 0.524 80 G N -0.281 108.603 108.800 0.141 0.000 2.295 80 G HA2 -0.128 3.876 3.960 0.073 0.000 0.155 80 G HA3 -0.128 3.909 3.960 0.128 0.000 0.155 80 G C -1.352 173.604 174.900 0.093 0.000 1.307 80 G CA -0.492 44.674 45.100 0.109 0.000 1.140 80 G HN -0.728 7.623 8.290 0.101 0.000 0.470 81 E N 0.786 121.042 120.200 0.093 0.000 2.079 81 E HA 0.036 4.408 4.350 0.036 0.000 0.191 81 E C -0.163 176.518 176.600 0.135 0.000 0.961 81 E CA 1.411 57.852 56.400 0.069 0.000 0.823 81 E CB 1.047 30.765 29.700 0.030 0.000 0.789 81 E HN 0.265 8.681 8.360 0.094 0.000 0.459 82 K N -3.566 116.941 120.400 0.178 0.000 2.512 82 K HA 0.740 5.402 4.320 0.254 -0.190 0.263 82 K C -1.231 175.554 176.600 0.308 0.000 0.966 82 K CA -1.431 54.978 56.287 0.204 0.000 0.851 82 K CB 4.266 36.809 32.500 0.071 0.000 1.395 82 K HN -0.592 7.756 8.250 0.162 0.000 0.440 83 F N -1.883 118.106 119.950 0.066 0.000 2.726 83 F HA 0.378 4.904 4.527 -0.002 0.000 0.324 83 F C -2.905 172.891 175.800 -0.007 0.000 1.140 83 F CA -1.881 56.128 58.000 0.015 0.000 0.964 83 F CB 2.413 41.403 39.000 -0.018 0.000 1.399 83 F HN 0.524 8.795 8.300 -0.048 0.000 0.491 84 E N -2.549 117.688 120.200 0.061 0.000 2.280 84 E HA 0.034 4.409 4.350 -0.083 -0.075 0.264 84 E C -1.058 175.468 176.600 -0.122 0.000 1.064 84 E CA -1.198 55.172 56.400 -0.049 0.000 0.900 84 E CB 0.982 30.686 29.700 0.006 0.000 1.123 84 E HN -0.075 8.425 8.360 0.233 0.000 0.418 85 D N 1.355 121.675 120.400 -0.133 0.000 2.412 85 D HA -0.060 4.428 4.640 -0.253 0.000 0.257 85 D C -0.160 176.002 176.300 -0.231 0.000 1.217 85 D CA 1.232 55.099 54.000 -0.222 0.000 0.897 85 D CB -0.169 40.518 40.800 -0.189 0.000 1.132 85 D HN -0.104 8.511 8.370 -0.090 -0.299 0.493 86 E N 5.231 125.306 120.200 -0.209 0.000 2.072 86 E HA -0.275 4.023 4.350 -0.087 0.000 0.190 86 E C -0.848 175.625 176.600 -0.212 0.000 0.982 86 E CA 2.479 58.798 56.400 -0.134 0.000 0.803 86 E CB 0.711 30.381 29.700 -0.049 0.000 0.755 86 E HN 0.489 8.730 8.360 -0.198 0.000 0.453 87 N N -7.885 110.587 118.700 -0.380 0.000 3.465 87 N HA -0.073 4.433 4.740 -0.390 0.000 0.244 87 N C -2.315 172.832 175.510 -0.605 0.000 1.454 87 N CA -0.345 52.475 53.050 -0.383 0.000 0.865 87 N CB 0.643 39.054 38.487 -0.126 0.000 1.439 87 N HN -0.737 7.375 8.380 -0.447 0.000 0.480 88 F N -4.308 115.666 119.950 0.039 0.000 2.790 88 F HA 0.415 4.969 4.527 0.044 0.000 0.371 88 F C -0.250 175.563 175.800 0.021 0.000 1.293 88 F CA -1.606 56.417 58.000 0.039 0.000 1.205 88 F CB 0.148 39.177 39.000 0.049 0.000 1.047 88 F HN 0.155 8.481 8.300 0.043 0.000 0.510 89 I N -0.277 120.349 120.570 0.094 0.000 2.099 89 I HA -0.412 3.798 4.170 0.067 0.000 0.239 89 I C -0.081 176.062 176.117 0.043 0.000 1.066 89 I CA 3.895 65.229 61.300 0.056 0.000 1.324 89 I CB 0.050 38.057 38.000 0.012 0.000 1.037 89 I HN -0.422 8.053 8.210 0.037 -0.244 0.401 90 L N -2.662 118.577 121.223 0.027 0.000 2.349 90 L HA -0.001 4.313 4.340 -0.043 0.000 0.275 90 L C -0.914 175.939 176.870 -0.029 0.000 1.115 90 L CA -0.104 54.725 54.840 -0.018 0.000 0.820 90 L CB 0.142 42.188 42.059 -0.021 0.000 1.135 90 L HN -0.171 8.079 8.230 0.034 0.000 0.445 91 K N 0.259 120.628 120.400 -0.051 0.000 2.139 91 K HA 0.170 4.469 4.320 -0.035 0.000 0.243 91 K C -0.371 176.150 176.600 -0.133 0.000 0.983 91 K CA -2.273 53.985 56.287 -0.049 0.000 0.890 91 K CB 1.890 34.405 32.500 0.025 0.000 1.090 91 K HN -0.000 8.221 8.250 -0.048 0.000 0.445 92 H N 1.530 120.611 119.070 0.018 0.000 3.008 92 H HA 0.113 4.659 4.556 -0.015 0.000 0.268 92 H C 0.561 175.876 175.328 -0.022 0.000 1.323 92 H CA 0.371 56.408 56.048 -0.018 0.000 1.401 92 H CB -1.416 28.309 29.762 -0.062 0.000 1.556 92 H HN 0.369 9.112 8.280 0.160 -0.367 0.502 93 T N -1.055 113.535 114.554 0.059 0.000 3.037 93 T HA 0.015 4.395 4.350 0.050 0.000 0.251 93 T C -0.588 174.139 174.700 0.045 0.000 1.079 93 T CA -0.340 61.786 62.100 0.043 0.000 1.067 93 T CB 1.106 69.985 68.868 0.017 0.000 0.948 93 T HN -0.418 7.841 8.240 0.032 0.000 0.496 94 G N -0.537 108.293 108.800 0.049 0.000 2.317 94 G HA2 0.063 4.155 3.960 0.058 0.000 0.293 94 G HA3 0.063 4.049 3.960 0.043 0.000 0.293 94 G C -3.342 171.585 174.900 0.046 0.000 1.287 94 G CA -0.801 44.328 45.100 0.050 0.000 0.850 94 G HN -0.720 7.600 8.290 0.050 0.000 0.515 95 P HA -0.436 4.210 4.420 0.051 -0.196 0.266 95 P C -0.140 177.171 177.300 0.018 0.000 1.186 95 P CA 0.908 64.032 63.100 0.040 0.000 0.767 95 P CB -0.099 31.622 31.700 0.035 0.000 0.820 96 G N 1.393 110.199 108.800 0.009 0.000 2.268 96 G HA2 -0.384 3.566 3.960 -0.017 0.000 0.240 96 G HA3 -0.384 3.564 3.960 -0.021 0.000 0.240 96 G C 0.175 175.054 174.900 -0.036 0.000 1.010 96 G CA -0.129 44.962 45.100 -0.015 0.000 0.618 96 G HN 0.480 8.781 8.290 0.018 0.000 0.516 97 I N 3.286 123.835 120.570 -0.036 0.000 2.683 97 I HA -0.200 3.907 4.170 -0.105 0.000 0.286 97 I C -1.298 174.682 176.117 -0.229 0.000 1.175 97 I CA 0.534 61.774 61.300 -0.100 0.000 1.429 97 I CB -1.338 36.631 38.000 -0.051 0.000 1.371 97 I HN -0.465 7.667 8.210 -0.008 0.073 0.569 98 L N 8.852 129.816 121.223 -0.433 0.000 2.282 98 L HA 0.593 4.763 4.340 -0.528 -0.147 0.288 98 L C -1.983 174.332 176.870 -0.924 0.000 1.033 98 L CA -1.295 53.114 54.840 -0.719 0.000 0.807 98 L CB 2.861 44.290 42.059 -1.051 0.000 1.209 98 L HN 0.449 8.310 8.230 -0.450 0.098 0.423 99 S N 4.421 119.651 115.700 -0.783 0.000 2.579 99 S HA 0.539 5.030 4.470 -0.154 -0.114 0.272 99 S C -1.613 172.991 174.600 0.008 0.000 1.141 99 S CA -1.693 56.254 58.200 -0.421 0.000 0.843 99 S CB 2.191 65.111 63.200 -0.468 0.000 1.122 99 S HN 0.650 8.489 8.310 -0.785 0.000 0.468 100 M N 3.110 122.975 119.600 0.441 0.000 2.188 100 M HA 0.023 4.828 4.480 0.542 0.000 0.354 100 M C -0.610 176.115 176.300 0.708 0.000 1.342 100 M CA -1.894 53.704 55.300 0.497 0.000 1.117 100 M CB -0.851 31.921 32.600 0.286 0.000 1.670 100 M HN -0.079 8.489 8.290 0.463 0.000 0.466 101 A N 3.657 126.882 122.820 0.675 0.000 2.386 101 A HA -0.054 4.696 4.320 0.717 0.000 0.248 101 A C -1.467 176.357 177.584 0.399 0.000 1.082 101 A CA 0.687 53.079 52.037 0.592 0.000 0.789 101 A CB 0.952 20.175 19.000 0.373 0.000 1.025 101 A HN 0.079 8.593 8.150 0.608 0.000 0.490 102 N N -2.288 116.613 118.700 0.336 0.000 3.308 102 N HA -0.048 4.758 4.740 0.110 0.000 0.276 102 N C -1.939 173.640 175.510 0.114 0.000 1.533 102 N CA -0.313 52.821 53.050 0.140 0.000 0.878 102 N CB 1.730 40.233 38.487 0.026 0.000 1.566 102 N HN -0.287 8.349 8.380 0.427 0.000 0.546 103 A N -1.349 121.502 122.820 0.052 0.000 2.956 103 A HA 0.362 4.721 4.320 0.065 0.000 0.294 103 A C -0.935 176.661 177.584 0.021 0.000 0.993 103 A CA -0.505 51.559 52.037 0.045 0.000 1.032 103 A CB 0.191 19.213 19.000 0.036 0.000 1.129 103 A HN 0.222 8.389 8.150 0.028 0.000 0.505 104 G N -0.405 108.397 108.800 0.002 0.000 2.555 104 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.686 104 G HA3 -0.204 3.759 3.960 0.005 0.000 0.686 104 G C -3.281 171.612 174.900 -0.012 0.000 1.275 104 G CA -0.619 44.478 45.100 -0.005 0.000 0.871 104 G HN -0.430 8.129 8.290 -0.011 -0.276 0.603 105 P HA -0.288 4.340 4.420 0.055 -0.176 0.261 105 P C -0.396 176.906 177.300 0.004 0.000 1.165 105 P CA 0.359 63.475 63.100 0.027 0.000 0.759 105 P CB -0.040 31.683 31.700 0.038 0.000 0.772 106 N N -1.990 116.701 118.700 -0.015 0.000 2.735 106 N HA -0.407 4.274 4.740 -0.097 0.000 0.248 106 N C -0.545 174.920 175.510 -0.076 0.000 1.083 106 N CA 1.635 54.651 53.050 -0.056 0.000 0.703 106 N CB -1.677 36.799 38.487 -0.018 0.000 1.005 106 N HN 0.072 8.860 8.380 -0.002 -0.409 0.550 107 T N -7.450 107.049 114.554 -0.092 0.000 3.331 107 T HA 0.106 4.421 4.350 -0.059 0.000 0.282 107 T C -0.133 174.496 174.700 -0.119 0.000 1.010 107 T CA -1.818 60.239 62.100 -0.073 0.000 0.928 107 T CB 0.872 69.725 68.868 -0.025 0.000 1.154 107 T HN -0.632 7.554 8.240 -0.089 0.000 0.516 108 N N 2.971 121.487 118.700 -0.307 0.000 2.411 108 N HA -0.120 4.478 4.740 -0.236 0.000 0.265 108 N C 0.063 175.434 175.510 -0.232 0.000 1.266 108 N CA 1.621 54.390 53.050 -0.469 0.000 0.889 108 N CB 0.481 38.206 38.487 -1.269 0.000 1.069 108 N HN -0.788 7.362 8.380 -0.382 0.000 0.476 109 G N 2.474 111.300 108.800 0.042 0.000 3.345 109 G HA2 0.228 4.325 3.960 0.229 0.000 0.202 109 G HA3 0.228 4.266 3.960 0.131 0.000 0.202 109 G C -1.004 174.098 174.900 0.337 0.000 1.740 109 G CA -0.230 44.985 45.100 0.192 0.000 0.806 109 G HN 0.155 8.477 8.290 0.055 0.000 0.718 110 S N -1.943 113.946 115.700 0.315 0.000 2.666 110 S HA 0.013 4.791 4.470 0.513 0.000 0.239 110 S C 0.027 175.012 174.600 0.641 0.000 1.031 110 S CA -0.162 58.335 58.200 0.494 0.000 1.015 110 S CB 1.241 64.778 63.200 0.562 0.000 0.981 110 S HN 0.163 8.608 8.310 0.225 0.000 0.547 111 Q N 1.173 121.226 119.800 0.421 0.000 2.293 111 Q HA 0.370 5.067 4.340 0.343 -0.151 0.251 111 Q C -0.608 175.674 176.000 0.469 0.000 0.930 111 Q CA 0.226 56.244 55.803 0.358 0.000 0.893 111 Q CB 1.730 30.586 28.738 0.197 0.000 1.215 111 Q HN -0.538 7.916 8.270 0.307 0.000 0.425 112 F N -1.677 118.472 119.950 0.332 0.000 2.692 112 F HA 0.918 5.879 4.527 0.400 -0.194 0.320 112 F C -2.548 173.471 175.800 0.365 0.000 1.123 112 F CA -2.630 55.585 58.000 0.358 0.000 0.961 112 F CB 3.605 42.835 39.000 0.383 0.000 1.383 112 F HN 0.150 8.242 8.300 -0.347 0.000 0.483 113 F N -6.079 114.014 119.950 0.238 0.000 2.631 113 F HA 0.813 5.508 4.527 0.029 -0.150 0.308 113 F C -2.367 173.539 175.800 0.177 0.000 1.097 113 F CA -2.355 55.696 58.000 0.085 0.000 0.952 113 F CB 3.359 42.294 39.000 -0.109 0.000 1.307 113 F HN 0.345 8.656 8.300 0.018 0.000 0.450 114 I N 0.237 120.974 120.570 0.278 0.000 2.328 114 I HA 0.552 4.917 4.170 0.019 -0.183 0.287 114 I C 0.336 176.527 176.117 0.124 0.000 1.012 114 I CA -1.608 59.780 61.300 0.147 0.000 1.195 114 I CB 1.563 39.713 38.000 0.251 0.000 1.350 114 I HN 0.350 8.778 8.210 0.362 0.000 0.464 115 C N 8.210 127.557 119.300 0.079 0.000 2.611 115 C HA -0.118 4.410 4.460 0.114 0.000 0.416 115 C C 1.607 176.639 174.990 0.071 0.000 1.366 115 C CA 1.026 60.103 59.018 0.098 0.000 1.761 115 C CB -0.529 27.270 27.740 0.099 0.000 2.619 115 C HN 0.547 8.782 8.230 0.007 0.000 0.606 116 T N -1.188 113.416 114.554 0.083 0.000 3.129 116 T HA 0.093 4.477 4.350 0.057 0.000 0.267 116 T C -1.104 173.658 174.700 0.103 0.000 1.018 116 T CA -0.739 61.407 62.100 0.076 0.000 0.903 116 T CB 0.400 69.308 68.868 0.066 0.000 1.067 116 T HN 0.334 8.632 8.240 0.097 0.000 0.549 117 A N 0.334 123.231 122.820 0.128 0.000 2.581 117 A HA 0.174 4.556 4.320 0.105 0.000 0.290 117 A C -2.261 175.386 177.584 0.106 0.000 1.119 117 A CA -0.737 51.379 52.037 0.132 0.000 0.670 117 A CB 2.027 21.141 19.000 0.191 0.000 1.280 117 A HN -0.855 7.319 8.150 0.134 0.056 0.425 118 K N 0.358 120.814 120.400 0.094 0.000 2.436 118 K HA -0.146 4.202 4.320 0.047 0.000 0.282 118 K C 0.158 176.729 176.600 -0.050 0.000 1.044 118 K CA 1.146 57.467 56.287 0.057 0.000 1.028 118 K CB -0.558 31.991 32.500 0.083 0.000 0.919 118 K HN 0.143 8.454 8.250 0.102 0.000 0.474 119 T N 3.838 118.237 114.554 -0.258 0.000 3.516 119 T HA 0.324 3.687 4.350 -1.645 0.000 0.245 119 T C 0.695 174.807 174.700 -0.980 0.000 1.077 119 T CA -1.726 59.742 62.100 -1.053 0.000 1.222 119 T CB 0.789 69.147 68.868 -0.851 0.000 1.045 119 T HN -0.073 8.089 8.240 -0.130 0.000 0.585 120 E N 1.340 121.337 120.200 -0.338 0.000 2.409 120 E HA -0.216 4.280 4.350 -0.001 -0.147 0.198 120 E C 0.849 177.445 176.600 -0.007 0.000 1.024 120 E CA 2.459 58.825 56.400 -0.057 0.000 0.861 120 E CB -0.846 28.908 29.700 0.090 0.000 0.788 120 E HN 0.412 8.680 8.360 -0.153 0.000 0.521 121 W N -3.443 117.866 121.300 0.016 0.000 2.611 121 W HA -0.142 4.524 4.660 0.010 0.000 0.251 121 W C 0.044 176.568 176.519 0.009 0.000 1.265 121 W CA 0.520 57.864 57.345 -0.001 0.000 1.295 121 W CB -1.075 28.362 29.460 -0.039 0.000 1.129 121 W HN -0.410 7.730 8.180 0.006 0.043 0.630 122 L N -3.255 117.727 121.223 -0.402 0.000 2.558 122 L HA 0.022 4.381 4.340 0.031 0.000 0.225 122 L C 0.159 177.089 176.870 0.101 0.000 1.128 122 L CA -0.134 54.575 54.840 -0.218 0.000 0.868 122 L CB -0.433 41.215 42.059 -0.685 0.000 1.006 122 L HN -0.398 7.337 8.230 -0.759 0.040 0.454 123 D N 0.038 120.537 120.400 0.165 0.000 2.493 123 D HA -0.216 4.700 4.640 0.459 0.000 0.240 123 D C 0.866 177.202 176.300 0.059 0.000 1.142 123 D CA 2.319 56.481 54.000 0.270 0.000 0.872 123 D CB -0.157 40.750 40.800 0.177 0.000 1.173 123 D HN -0.689 7.557 8.370 0.083 0.173 0.467 124 G N 1.306 110.068 108.800 -0.062 0.000 2.179 124 G HA2 -0.396 2.774 3.960 -1.317 0.000 0.260 124 G HA3 -0.396 3.232 3.960 -0.554 0.000 0.260 124 G C -0.213 174.083 174.900 -1.007 0.000 0.977 124 G CA 1.208 45.842 45.100 -0.777 0.000 0.641 124 G HN 0.563 8.942 8.290 0.147 0.000 0.533 125 K N -2.198 118.047 120.400 -0.258 0.000 2.425 125 K HA 0.153 4.329 4.320 -0.240 0.000 0.201 125 K C -1.006 175.631 176.600 0.062 0.000 1.128 125 K CA -0.002 56.223 56.287 -0.103 0.000 1.000 125 K CB 2.493 34.994 32.500 0.001 0.000 0.961 125 K HN -0.409 7.775 8.250 0.020 0.078 0.555 126 H N -2.994 116.370 119.070 0.489 0.000 2.717 126 H HA 0.284 5.119 4.556 0.464 0.000 0.366 126 H C -1.308 174.346 175.328 0.543 0.000 1.132 126 H CA -1.373 54.996 56.048 0.535 0.000 1.180 126 H CB 3.729 33.847 29.762 0.592 0.000 1.678 126 H HN -0.833 7.823 8.280 0.626 0.000 0.537 127 V N 4.082 124.250 119.914 0.423 0.000 2.408 127 V HA 0.015 4.253 4.120 0.197 0.000 0.267 127 V C -0.916 175.336 176.094 0.264 0.000 1.047 127 V CA -0.087 62.341 62.300 0.213 0.000 0.937 127 V CB 0.580 32.395 31.823 -0.013 0.000 0.999 127 V HN 0.565 8.975 8.190 0.368 0.000 0.472 128 V N 7.040 127.029 119.914 0.125 0.000 2.530 128 V HA -0.076 4.141 4.120 -0.048 -0.125 0.282 128 V C -0.364 175.838 176.094 0.180 0.000 1.048 128 V CA 0.822 63.127 62.300 0.009 0.000 0.997 128 V CB 0.629 32.336 31.823 -0.193 0.000 0.987 128 V HN 0.417 8.662 8.190 0.092 0.000 0.477 129 F N 0.740 120.648 119.950 -0.070 0.000 2.974 129 F HA 0.441 5.029 4.527 0.102 0.000 0.357 129 F C -2.249 173.353 175.800 -0.331 0.000 1.114 129 F CA -1.713 56.254 58.000 -0.054 0.000 1.099 129 F CB 2.054 40.998 39.000 -0.092 0.000 1.205 129 F HN 0.081 8.102 8.300 -0.465 0.000 0.535 130 G N -1.547 106.682 108.800 -0.952 0.000 2.506 130 G HA2 0.374 3.219 3.960 -2.029 0.000 0.292 130 G HA3 0.374 3.567 3.960 -1.269 0.006 0.292 130 G C -3.337 171.029 174.900 -0.892 0.000 1.425 130 G CA 0.602 44.884 45.100 -1.363 0.000 0.788 130 G HN -0.867 6.974 8.290 -0.748 0.000 0.490 131 K N -1.943 118.061 120.400 -0.661 0.000 2.532 131 K HA 0.756 5.128 4.320 -0.205 -0.175 0.265 131 K C -0.658 175.872 176.600 -0.117 0.000 0.948 131 K CA -1.749 54.398 56.287 -0.232 0.000 0.842 131 K CB 4.051 36.551 32.500 0.000 0.000 1.392 131 K HN 0.247 8.064 8.250 -0.721 0.000 0.436 132 V N 2.528 122.389 119.914 -0.087 0.000 2.252 132 V HA -0.580 3.305 4.120 -0.392 0.000 0.249 132 V C 1.504 177.449 176.094 -0.248 0.000 1.056 132 V CA 4.655 66.813 62.300 -0.236 0.000 1.022 132 V CB 0.250 31.938 31.823 -0.225 0.000 0.641 132 V HN 0.405 8.447 8.190 -0.072 0.105 0.445 133 K N -5.066 115.254 120.400 -0.135 0.000 10.400 133 K HA -0.328 3.953 4.320 -0.065 0.000 0.519 133 K C -1.002 175.526 176.600 -0.120 0.000 0.379 133 K CA 2.158 58.379 56.287 -0.111 0.000 1.949 133 K CB -0.991 31.440 32.500 -0.114 0.000 0.742 133 K HN -0.152 8.043 8.250 -0.092 0.000 1.161 134 E N -0.128 119.967 120.200 -0.174 0.000 2.248 134 E HA 0.182 4.468 4.350 -0.107 0.000 0.267 134 E C -0.507 175.985 176.600 -0.180 0.000 0.877 134 E CA -0.975 55.340 56.400 -0.142 0.000 0.759 134 E CB 2.219 31.854 29.700 -0.107 0.000 1.182 134 E HN -0.240 7.980 8.360 -0.233 0.000 0.418 135 G N 1.442 110.168 108.800 -0.123 0.000 2.142 135 G HA2 -0.352 3.565 3.960 -0.073 0.000 0.225 135 G HA3 -0.352 3.539 3.960 -0.115 0.000 0.225 135 G C 0.749 175.584 174.900 -0.108 0.000 1.015 135 G CA 0.223 45.259 45.100 -0.105 0.000 0.716 135 G HN 0.604 8.837 8.290 -0.096 0.000 0.508 136 M N -0.139 119.400 119.600 -0.101 0.000 2.108 136 M HA -0.341 4.085 4.480 -0.091 0.000 0.257 136 M C 0.771 177.043 176.300 -0.045 0.000 1.071 136 M CA 2.104 57.358 55.300 -0.076 0.000 1.093 136 M CB -0.637 31.931 32.600 -0.053 0.000 1.345 136 M HN 0.034 8.263 8.290 -0.100 0.000 0.403 137 N N -2.930 115.750 118.700 -0.034 0.000 2.137 137 N HA -0.314 4.419 4.740 -0.011 0.000 0.190 137 N C 2.600 178.106 175.510 -0.007 0.000 1.017 137 N CA 3.757 56.797 53.050 -0.016 0.000 0.859 137 N CB -0.561 37.919 38.487 -0.011 0.000 1.002 137 N HN 0.214 8.568 8.380 -0.038 0.003 0.428 138 I N -0.521 120.040 120.570 -0.015 0.000 2.286 138 I HA -0.400 3.780 4.170 0.018 0.000 0.248 138 I C 1.534 177.647 176.117 -0.007 0.000 1.115 138 I CA 3.819 65.119 61.300 0.000 0.000 1.392 138 I CB -0.115 37.885 38.000 -0.001 0.000 1.065 138 I HN -0.522 7.564 8.210 -0.028 0.107 0.418 139 V N 0.763 120.659 119.914 -0.030 0.000 2.453 139 V HA -0.480 3.596 4.120 -0.074 0.000 0.247 139 V C 2.116 178.198 176.094 -0.019 0.000 1.048 139 V CA 3.642 65.915 62.300 -0.045 0.000 1.049 139 V CB -0.213 31.587 31.823 -0.038 0.000 0.672 139 V HN -0.376 7.681 8.190 -0.039 0.110 0.457 140 E N 0.052 120.249 120.200 -0.005 0.000 2.097 140 E HA -0.382 4.166 4.350 0.007 -0.194 0.196 140 E C 2.248 178.860 176.600 0.020 0.000 1.000 140 E CA 2.902 59.306 56.400 0.006 0.000 0.804 140 E CB -0.300 29.403 29.700 0.004 0.000 0.740 140 E HN -0.444 7.910 8.360 -0.010 0.000 0.454 141 A N -2.254 120.590 122.820 0.040 0.000 1.969 141 A HA -0.202 4.151 4.320 0.056 0.000 0.218 141 A C 2.452 180.146 177.584 0.183 0.000 1.169 141 A CA 2.571 54.663 52.037 0.092 0.000 0.635 141 A CB -0.570 18.502 19.000 0.121 0.000 0.810 141 A HN -0.185 7.897 8.150 0.033 0.088 0.445 142 M N -0.885 118.796 119.600 0.135 0.000 2.175 142 M HA -0.389 4.283 4.480 0.320 0.000 0.264 142 M C 2.201 178.597 176.300 0.160 0.000 1.063 142 M CA 3.940 59.341 55.300 0.168 0.000 1.119 142 M CB -0.086 32.479 32.600 -0.057 0.000 1.377 142 M HN -0.388 7.836 8.290 0.067 0.107 0.415 143 E N -0.735 119.497 120.200 0.054 0.000 2.219 143 E HA -0.353 4.015 4.350 0.030 0.000 0.198 143 E C 2.308 178.908 176.600 0.001 0.000 0.998 143 E CA 2.946 59.362 56.400 0.028 0.000 0.818 143 E CB -0.259 29.449 29.700 0.014 0.000 0.741 143 E HN -0.410 7.873 8.360 0.034 0.096 0.477 144 R N -3.164 117.294 120.500 -0.070 0.000 2.313 144 R HA -0.116 4.116 4.340 -0.180 0.000 0.199 144 R C 1.395 177.400 176.300 -0.492 0.000 0.958 144 R CA 1.035 56.971 56.100 -0.272 0.000 1.047 144 R CB 0.119 30.201 30.300 -0.364 0.000 0.955 144 R HN -0.721 7.377 8.270 -0.035 0.151 0.481 145 F N -2.592 117.363 119.950 0.008 0.000 2.641 145 F HA 0.244 4.782 4.527 0.019 0.000 0.302 145 F C -0.222 175.592 175.800 0.023 0.000 1.098 145 F CA 0.154 58.164 58.000 0.017 0.000 1.318 145 F CB -0.169 38.843 39.000 0.020 0.000 1.035 145 F HN -0.611 7.748 8.300 0.163 0.039 0.551 146 G N -0.820 108.045 108.800 0.108 0.000 2.583 146 G HA2 0.560 4.586 3.960 0.109 0.000 0.280 146 G HA3 0.560 4.719 3.960 0.076 -0.153 0.280 146 G C -1.687 173.246 174.900 0.056 0.000 1.376 146 G CA -1.204 43.949 45.100 0.088 0.000 1.043 146 G HN -0.737 7.520 8.290 0.057 0.067 0.538 147 S N -3.251 112.483 115.700 0.056 0.000 2.615 147 S HA 0.202 4.692 4.470 0.033 0.000 0.269 147 S C 0.522 175.153 174.600 0.051 0.000 1.161 147 S CA -1.468 56.759 58.200 0.045 0.000 0.817 147 S CB 2.400 65.628 63.200 0.046 0.000 1.131 147 S HN -0.385 7.963 8.310 0.063 0.000 0.467 148 R N 1.966 122.490 120.500 0.041 0.000 2.159 148 R HA -0.199 4.172 4.340 0.053 0.000 0.237 148 R C 0.142 176.473 176.300 0.052 0.000 1.131 148 R CA 2.707 58.833 56.100 0.043 0.000 0.982 148 R CB -0.389 29.925 30.300 0.023 0.000 0.868 148 R HN 0.546 8.836 8.270 0.032 0.000 0.453 149 N N -5.635 113.094 118.700 0.049 0.000 2.299 149 N HA -0.015 4.755 4.740 0.051 0.000 0.187 149 N C 0.130 175.677 175.510 0.063 0.000 1.099 149 N CA -0.411 52.670 53.050 0.052 0.000 0.867 149 N CB -0.266 38.246 38.487 0.042 0.000 0.974 149 N HN -0.460 7.920 8.380 0.045 0.027 0.477 150 G N -1.221 107.619 108.800 0.066 0.000 2.213 150 G HA2 -0.415 3.767 3.960 0.060 0.000 0.236 150 G HA3 -0.415 3.580 3.960 0.057 0.000 0.236 150 G C -0.555 174.386 174.900 0.068 0.000 0.991 150 G CA -0.321 44.816 45.100 0.062 0.000 0.629 150 G HN -0.317 7.893 8.290 0.064 0.119 0.517 151 K N 1.764 122.207 120.400 0.071 0.000 2.448 151 K HA -0.102 4.271 4.320 0.089 0.000 0.278 151 K C -0.564 176.090 176.600 0.089 0.000 1.009 151 K CA 0.593 56.928 56.287 0.080 0.000 0.995 151 K CB 0.907 33.447 32.500 0.068 0.000 0.917 151 K HN -0.464 8.072 8.250 0.065 -0.247 0.481 152 T N -0.501 114.116 114.554 0.105 0.000 2.925 152 T HA 0.583 5.177 4.350 0.136 -0.162 0.285 152 T C 0.318 175.097 174.700 0.131 0.000 1.021 152 T CA -2.603 59.575 62.100 0.131 0.000 1.042 152 T CB 1.988 70.943 68.868 0.145 0.000 1.037 152 T HN -0.048 8.256 8.240 0.107 0.000 0.481 153 S N 0.592 116.397 115.700 0.174 0.000 2.540 153 S HA 0.106 4.647 4.470 0.118 0.000 0.218 153 S C -0.266 174.437 174.600 0.173 0.000 0.977 153 S CA 0.250 58.546 58.200 0.160 0.000 0.918 153 S CB 0.759 64.052 63.200 0.156 0.000 0.806 153 S HN 0.739 9.185 8.310 0.228 0.000 0.496 154 K N -0.511 119.978 120.400 0.150 0.000 2.522 154 K HA 0.218 4.562 4.320 0.038 0.000 0.275 154 K C -2.162 174.433 176.600 -0.008 0.000 1.006 154 K CA -1.402 54.901 56.287 0.027 0.000 0.890 154 K CB 3.309 35.742 32.500 -0.111 0.000 1.475 154 K HN -0.704 7.648 8.250 0.171 0.000 0.441 155 K N 2.924 123.308 120.400 -0.027 0.000 2.250 155 K HA 0.045 4.391 4.320 0.043 0.000 0.285 155 K C -0.915 175.677 176.600 -0.013 0.000 1.097 155 K CA -0.780 55.512 56.287 0.009 0.000 0.913 155 K CB -0.182 32.326 32.500 0.014 0.000 1.179 155 K HN -0.059 8.448 8.250 -0.038 -0.280 0.462 156 I N 7.707 128.297 120.570 0.035 0.000 2.312 156 I HA 0.354 4.665 4.170 -0.023 -0.155 0.291 156 I C -0.379 175.856 176.117 0.197 0.000 1.031 156 I CA -2.125 59.211 61.300 0.061 0.000 1.293 156 I CB -1.405 36.644 38.000 0.080 0.000 1.403 156 I HN 0.085 8.340 8.210 0.075 0.000 0.484 157 T N 2.938 117.586 114.554 0.158 0.000 2.916 157 T HA 0.702 5.295 4.350 0.191 -0.128 0.292 157 T C -0.791 174.012 174.700 0.171 0.000 1.064 157 T CA -2.855 59.343 62.100 0.163 0.000 1.011 157 T CB 3.619 72.540 68.868 0.089 0.000 1.152 157 T HN 0.852 9.154 8.240 0.104 0.000 0.510 158 I N 1.419 122.044 120.570 0.091 0.000 2.282 158 I HA 0.223 4.579 4.170 0.087 -0.134 0.290 158 I C -0.415 175.711 176.117 0.015 0.000 1.090 158 I CA -0.320 60.982 61.300 0.003 0.000 1.231 158 I CB -0.478 37.336 38.000 -0.310 0.000 1.434 158 I HN 0.137 8.379 8.210 0.054 0.000 0.487 159 A N 9.268 132.130 122.820 0.070 0.000 1.968 159 A HA -0.123 4.227 4.320 0.049 0.000 0.217 159 A C -0.598 177.026 177.584 0.067 0.000 1.169 159 A CA 1.952 54.029 52.037 0.065 0.000 0.638 159 A CB 0.367 19.415 19.000 0.079 0.000 0.812 159 A HN 0.692 8.903 8.150 0.103 0.000 0.446 160 D N -6.814 113.644 120.400 0.098 0.000 2.622 160 D HA 0.225 4.889 4.640 0.040 0.000 0.255 160 D C -2.451 173.867 176.300 0.030 0.000 1.246 160 D CA -0.103 53.959 54.000 0.105 0.000 0.795 160 D CB 3.331 44.265 40.800 0.223 0.000 1.369 160 D HN -0.752 7.684 8.370 0.125 0.010 0.425 161 C N -2.742 116.448 119.300 -0.183 0.000 3.303 161 C HA 0.935 4.784 4.460 -1.268 -0.149 0.340 161 C C -1.601 172.946 174.990 -0.739 0.000 1.274 161 C CA -2.240 56.372 59.018 -0.677 0.000 1.234 161 C CB 4.086 31.641 27.740 -0.308 0.000 1.532 161 C HN 0.329 8.487 8.230 -0.119 0.000 0.483 162 G N -1.494 106.652 108.800 -1.090 0.000 2.427 162 G HA2 0.043 4.002 3.960 -0.250 0.000 0.306 162 G HA3 0.043 3.919 3.960 -0.140 0.000 0.306 162 G C -3.726 171.080 174.900 -0.156 0.000 1.280 162 G CA 0.531 45.414 45.100 -0.361 0.000 0.837 162 G HN -0.473 6.851 8.290 -1.609 0.000 0.482 163 Q N -0.545 119.296 119.800 0.067 0.000 2.256 163 Q HA 0.246 4.778 4.340 0.134 -0.112 0.257 163 Q C -0.147 175.992 176.000 0.232 0.000 0.936 163 Q CA -0.850 55.033 55.803 0.133 0.000 0.903 163 Q CB 1.336 30.111 28.738 0.063 0.000 1.263 163 Q HN 0.046 8.355 8.270 0.066 0.000 0.440 164 L N 5.497 126.861 121.223 0.234 0.000 2.463 164 L HA 0.229 4.666 4.340 0.161 0.000 0.219 164 L C -0.242 176.685 176.870 0.096 0.000 1.088 164 L CA 0.783 55.724 54.840 0.168 0.000 0.849 164 L CB 1.304 43.453 42.059 0.150 0.000 1.012 164 L HN 0.636 9.002 8.230 0.227 0.000 0.468 165 E N 0.000 120.253 120.200 0.088 0.000 2.725 165 E HA 0.000 4.381 4.350 0.052 0.000 0.291 165 E CA 0.000 56.435 56.400 0.059 0.000 0.976 165 E CB 0.000 29.728 29.700 0.047 0.000 0.812 165 E HN 0.000 8.421 8.360 0.101 0.000 0.440