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 1eal_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFTGKYEIES EKNYDEFMKR LALPSDAIDK ARNLKIISEV KQDGQNFTWS DATA SEQUENCE QQYPGGHSIT NTFTIGKECD IETIGGKKFK ATVQMEGGKV VVNSPNYHHT DATA SEQUENCE AEIVDGKLVE VSTVGGVSYE RVSKKLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.226 4.320 -0.157 0.000 0.244 1 A C 0.000 177.324 177.584 -0.433 0.000 1.274 1 A CA 0.000 51.851 52.037 -0.310 0.000 0.836 1 A CB 0.000 18.852 19.000 -0.246 0.000 0.831 2 F N -0.313 119.620 119.950 -0.028 0.000 2.173 2 F HA 0.092 4.653 4.527 0.056 0.000 0.271 2 F C 0.770 176.576 175.800 0.009 0.000 1.153 2 F CA 0.171 58.162 58.000 -0.015 0.000 1.095 2 F CB -0.182 38.752 39.000 -0.110 0.000 1.055 2 F HN 0.021 8.311 8.300 -0.015 0.000 0.519 3 T N -1.803 112.787 114.554 0.060 0.000 3.357 3 T HA -0.461 3.948 4.350 -0.080 -0.107 0.422 3 T C -0.821 173.870 174.700 -0.015 0.000 0.768 3 T CA 1.133 63.215 62.100 -0.031 0.000 2.153 3 T CB -2.002 66.822 68.868 -0.074 0.000 1.688 3 T HN -0.056 8.185 8.240 0.001 0.000 0.659 4 G N -1.708 107.083 108.800 -0.014 0.000 2.356 4 G HA2 0.040 3.877 3.960 -0.205 0.000 0.294 4 G HA3 0.040 3.783 3.960 -0.362 0.000 0.294 4 G C -2.979 171.666 174.900 -0.425 0.000 1.423 4 G CA -0.114 44.839 45.100 -0.244 0.000 0.806 4 G HN -0.670 7.645 8.290 0.042 0.000 0.527 5 K N -1.132 118.946 120.400 -0.538 0.000 2.107 5 K HA 0.089 4.259 4.320 -0.250 0.000 0.251 5 K C -0.799 175.276 176.600 -0.875 0.000 1.012 5 K CA 0.716 56.732 56.287 -0.453 0.000 0.920 5 K CB 1.251 33.590 32.500 -0.268 0.000 1.033 5 K HN 0.072 8.042 8.250 -0.467 0.000 0.478 6 Y N -2.623 117.640 120.300 -0.061 0.000 2.552 6 Y HA 0.234 4.893 4.550 -0.014 -0.117 0.337 6 Y C -1.391 174.500 175.900 -0.014 0.000 1.094 6 Y CA -0.589 57.495 58.100 -0.025 0.000 1.028 6 Y CB 4.805 43.261 38.460 -0.008 0.000 1.321 6 Y HN 0.710 8.959 8.280 -0.052 0.000 0.456 7 E N 0.389 120.673 120.200 0.139 0.000 2.207 7 E HA 0.409 4.800 4.350 0.069 0.000 0.270 7 E C -1.563 175.099 176.600 0.103 0.000 0.927 7 E CA -1.412 55.040 56.400 0.086 0.000 0.799 7 E CB 4.132 33.859 29.700 0.044 0.000 1.172 7 E HN 0.350 8.692 8.360 0.157 0.113 0.404 8 I N 2.353 122.966 120.570 0.072 0.000 2.353 8 I HA -0.024 4.194 4.170 0.081 0.000 0.293 8 I C -0.901 175.243 176.117 0.045 0.000 0.992 8 I CA 0.120 61.459 61.300 0.065 0.000 1.268 8 I CB 0.970 39.002 38.000 0.053 0.000 1.387 8 I HN -0.076 8.165 8.210 0.051 0.000 0.478 9 E N 5.634 125.858 120.200 0.040 0.000 2.601 9 E HA 0.224 4.592 4.350 0.030 0.000 0.219 9 E C -0.728 175.885 176.600 0.022 0.000 0.964 9 E CA -1.061 55.357 56.400 0.031 0.000 1.050 9 E CB 1.122 30.841 29.700 0.032 0.000 1.068 9 E HN 0.138 8.524 8.360 0.044 0.000 0.496 10 S N -1.521 114.187 115.700 0.013 0.000 2.597 10 S HA 0.139 4.616 4.470 0.012 0.000 0.274 10 S C -2.246 172.328 174.600 -0.043 0.000 1.132 10 S CA 0.393 58.593 58.200 0.000 0.000 0.835 10 S CB 0.402 63.604 63.200 0.002 0.000 1.092 10 S HN -0.763 7.554 8.310 0.013 0.000 0.457 11 E N 1.806 121.969 120.200 -0.060 0.000 2.440 11 E HA 0.638 4.902 4.350 -0.308 -0.098 0.263 11 E C -0.947 175.585 176.600 -0.113 0.000 0.938 11 E CA -1.452 54.814 56.400 -0.224 0.000 0.831 11 E CB 3.413 32.900 29.700 -0.354 0.000 1.456 11 E HN 0.330 8.687 8.360 -0.004 0.000 0.427 12 K N 1.906 122.213 120.400 -0.156 0.000 2.716 12 K HA 0.206 4.595 4.320 0.115 0.000 0.249 12 K C -1.564 175.162 176.600 0.210 0.000 1.004 12 K CA -0.462 55.856 56.287 0.052 0.000 0.968 12 K CB 0.599 33.099 32.500 -0.001 0.000 1.214 12 K HN 0.203 8.175 8.250 -0.463 0.000 0.476 13 N N 1.515 120.420 118.700 0.341 0.000 4.593 13 N HA -0.204 4.642 4.740 0.177 0.000 0.281 13 N C -1.199 174.596 175.510 0.476 0.000 0.940 13 N CA 0.549 53.796 53.050 0.328 0.000 0.665 13 N CB -1.506 37.124 38.487 0.238 0.000 1.559 13 N HN 0.292 8.881 8.380 0.347 0.000 0.658 14 Y N -2.859 117.662 120.300 0.368 0.000 2.457 14 Y HA 0.096 4.768 4.550 0.203 0.000 0.263 14 Y C -1.700 174.281 175.900 0.135 0.000 1.164 14 Y CA -0.369 57.891 58.100 0.267 0.000 1.274 14 Y CB -0.057 38.573 38.460 0.283 0.000 1.097 14 Y HN -0.212 8.310 8.280 0.404 0.000 0.523 15 D N -1.417 118.685 120.400 -0.496 0.000 2.414 15 D HA -0.041 4.351 4.640 -0.413 0.000 0.237 15 D C 2.049 178.274 176.300 -0.125 0.000 0.975 15 D CA 2.107 55.872 54.000 -0.392 0.000 0.917 15 D CB 0.303 40.874 40.800 -0.382 0.000 1.061 15 D HN -0.245 7.882 8.370 -0.326 0.048 0.480 16 E N -0.492 119.684 120.200 -0.041 0.000 2.072 16 E HA -0.204 4.147 4.350 0.001 0.000 0.190 16 E C 2.001 178.665 176.600 0.108 0.000 0.982 16 E CA 2.694 59.108 56.400 0.023 0.000 0.803 16 E CB -0.501 29.217 29.700 0.029 0.000 0.755 16 E HN 0.405 8.740 8.360 -0.042 0.000 0.453 17 F N 1.714 121.628 119.950 -0.060 0.000 2.075 17 F HA -0.296 4.202 4.527 -0.048 0.000 0.297 17 F C 1.508 177.254 175.800 -0.091 0.000 1.113 17 F CA 2.701 60.650 58.000 -0.085 0.000 1.218 17 F CB -0.227 38.652 39.000 -0.202 0.000 0.984 17 F HN -0.833 7.592 8.300 0.208 0.000 0.472 18 M N -1.612 117.970 119.600 -0.030 0.000 2.229 18 M HA -0.318 3.964 4.480 -0.329 0.000 0.264 18 M C 2.224 178.473 176.300 -0.085 0.000 1.063 18 M CA 2.434 57.640 55.300 -0.157 0.000 1.114 18 M CB -1.444 31.106 32.600 -0.084 0.000 1.387 18 M HN -0.259 8.047 8.290 0.027 0.000 0.420 19 K N 0.349 120.727 120.400 -0.036 0.000 2.020 19 K HA -0.346 3.953 4.320 -0.034 0.000 0.212 19 K C 2.801 179.396 176.600 -0.010 0.000 1.050 19 K CA 3.230 59.503 56.287 -0.024 0.000 0.929 19 K CB -0.276 32.215 32.500 -0.014 0.000 0.714 19 K HN 0.191 8.319 8.250 -0.027 0.106 0.443 20 R N -2.980 117.537 120.500 0.028 0.000 2.090 20 R HA -0.201 4.157 4.340 0.032 0.000 0.228 20 R C 2.306 178.621 176.300 0.024 0.000 1.110 20 R CA 2.229 58.358 56.100 0.049 0.000 0.973 20 R CB -0.068 30.295 30.300 0.106 0.000 0.869 20 R HN -0.730 7.575 8.270 0.057 0.000 0.440 21 L N -2.119 119.079 121.223 -0.042 0.000 2.046 21 L HA -0.297 4.018 4.340 -0.040 0.000 0.208 21 L C -0.903 175.905 176.870 -0.103 0.000 1.077 21 L CA 2.096 56.851 54.840 -0.141 0.000 0.747 21 L CB 0.926 42.685 42.059 -0.501 0.000 0.896 21 L HN -0.078 7.929 8.230 -0.053 0.191 0.432 22 A N -4.944 117.816 122.820 -0.101 0.000 3.955 22 A HA -0.210 4.075 4.320 -0.058 0.000 0.233 22 A C -1.731 175.799 177.584 -0.089 0.000 1.195 22 A CA 0.102 52.095 52.037 -0.073 0.000 0.781 22 A CB -1.718 17.253 19.000 -0.048 0.000 0.975 22 A HN -0.021 7.949 8.150 -0.114 0.111 0.427 23 L N 0.626 121.792 121.223 -0.094 0.000 2.333 23 L HA 0.557 4.836 4.340 -0.101 0.000 0.269 23 L C -1.804 175.027 176.870 -0.066 0.000 1.010 23 L CA -2.982 51.801 54.840 -0.094 0.000 0.818 23 L CB 0.819 42.811 42.059 -0.111 0.000 1.306 23 L HN -0.341 7.835 8.230 -0.089 0.000 0.430 24 P HA 0.235 4.633 4.420 -0.037 0.000 0.274 24 P C 0.139 177.421 177.300 -0.030 0.000 1.246 24 P CA -0.897 62.177 63.100 -0.043 0.000 0.795 24 P CB 1.069 32.742 31.700 -0.046 0.000 1.006 25 S N 0.681 116.371 115.700 -0.017 0.000 2.359 25 S HA -0.433 4.039 4.470 0.004 0.000 0.224 25 S C 1.698 176.302 174.600 0.006 0.000 1.035 25 S CA 3.913 62.112 58.200 -0.001 0.000 1.018 25 S CB -0.216 62.985 63.200 0.002 0.000 0.876 25 S HN 0.354 8.653 8.310 -0.018 0.000 0.448 26 D N 0.739 121.136 120.400 -0.006 0.000 2.123 26 D HA -0.229 4.414 4.640 0.006 0.000 0.196 26 D C 1.465 177.757 176.300 -0.012 0.000 0.992 26 D CA 3.057 57.053 54.000 -0.005 0.000 0.833 26 D CB -0.309 40.482 40.800 -0.015 0.000 0.954 26 D HN 0.166 8.528 8.370 -0.012 0.000 0.455 27 A N -0.841 121.960 122.820 -0.033 0.000 1.933 27 A HA -0.192 4.087 4.320 -0.070 0.000 0.218 27 A C 2.484 180.056 177.584 -0.020 0.000 1.175 27 A CA 2.801 54.804 52.037 -0.056 0.000 0.628 27 A CB -0.665 18.278 19.000 -0.095 0.000 0.814 27 A HN -0.641 7.486 8.150 -0.038 0.000 0.444 28 I N -1.471 119.111 120.570 0.020 0.000 2.142 28 I HA -0.598 3.645 4.170 0.123 0.000 0.240 28 I C 1.597 177.824 176.117 0.184 0.000 1.078 28 I CA 4.392 65.759 61.300 0.111 0.000 1.343 28 I CB -0.206 37.850 38.000 0.093 0.000 1.046 28 I HN -0.286 7.838 8.210 0.004 0.088 0.405 29 D N -0.683 119.792 120.400 0.126 0.000 2.104 29 D HA -0.282 4.500 4.640 0.237 0.000 0.194 29 D C 2.611 178.936 176.300 0.042 0.000 0.994 29 D CA 3.103 57.180 54.000 0.127 0.000 0.830 29 D CB 0.161 41.005 40.800 0.075 0.000 0.959 29 D HN 0.068 8.486 8.370 0.079 0.000 0.452 30 K N -2.373 118.030 120.400 0.004 0.000 2.155 30 K HA -0.192 4.113 4.320 -0.025 0.000 0.203 30 K C 2.088 178.651 176.600 -0.061 0.000 1.052 30 K CA 2.437 58.707 56.287 -0.028 0.000 0.948 30 K CB -0.167 32.317 32.500 -0.026 0.000 0.728 30 K HN -0.283 7.972 8.250 0.008 0.000 0.448 31 A N -0.432 122.353 122.820 -0.059 0.000 1.978 31 A HA -0.259 4.054 4.320 -0.013 0.000 0.220 31 A C 2.148 179.605 177.584 -0.212 0.000 1.170 31 A CA 2.565 54.569 52.037 -0.056 0.000 0.636 31 A CB -0.933 18.079 19.000 0.020 0.000 0.810 31 A HN -0.054 8.003 8.150 -0.024 0.078 0.448 32 R N -1.712 118.422 120.500 -0.610 0.000 2.270 32 R HA -0.441 2.342 4.340 -2.594 0.000 0.260 32 R C 0.500 176.527 176.300 -0.456 0.000 1.127 32 R CA 2.847 58.251 56.100 -1.160 0.000 0.969 32 R CB -0.707 29.104 30.300 -0.815 0.000 0.918 32 R HN -0.202 7.780 8.270 -0.462 0.011 0.455 33 N N -4.546 114.044 118.700 -0.183 0.000 2.581 33 N HA 0.038 4.777 4.740 -0.002 0.000 0.274 33 N C -1.388 174.138 175.510 0.026 0.000 1.629 33 N CA -1.280 51.745 53.050 -0.042 0.000 0.884 33 N CB 1.098 39.568 38.487 -0.028 0.000 1.423 33 N HN -0.581 7.704 8.380 -0.158 -0.000 0.507 34 L N 2.523 123.791 121.223 0.074 0.000 2.530 34 L HA -0.115 4.283 4.340 0.096 0.000 0.273 34 L C -0.357 176.628 176.870 0.192 0.000 1.141 34 L CA 0.109 55.038 54.840 0.148 0.000 0.905 34 L CB -0.546 41.625 42.059 0.187 0.000 1.202 34 L HN -0.507 7.649 8.230 0.059 0.109 0.473 35 K N 5.242 125.710 120.400 0.114 0.000 2.180 35 K HA 0.012 4.369 4.320 0.062 0.000 0.251 35 K C -1.091 175.533 176.600 0.039 0.000 1.014 35 K CA -0.578 55.749 56.287 0.067 0.000 0.913 35 K CB 0.895 33.422 32.500 0.044 0.000 1.008 35 K HN -0.065 8.242 8.250 0.094 0.000 0.490 36 I N -2.101 118.455 120.570 -0.023 0.000 2.656 36 I HA 0.291 4.503 4.170 -0.108 -0.107 0.292 36 I C -1.236 174.855 176.117 -0.043 0.000 1.144 36 I CA -1.088 60.148 61.300 -0.108 0.000 1.038 36 I CB 3.577 41.408 38.000 -0.282 0.000 1.244 36 I HN -0.084 8.124 8.210 -0.004 0.000 0.420 37 I N 3.993 124.544 120.570 -0.032 0.000 2.428 37 I HA 0.218 4.398 4.170 0.016 0.000 0.296 37 I C -1.596 174.524 176.117 0.006 0.000 0.985 37 I CA -0.627 60.672 61.300 -0.002 0.000 1.260 37 I CB 1.327 39.325 38.000 -0.004 0.000 1.389 37 I HN -0.173 8.011 8.210 -0.044 0.000 0.484 38 S N 4.222 119.953 115.700 0.052 0.000 2.638 38 S HA 0.750 5.386 4.470 0.038 -0.143 0.302 38 S C -1.975 172.658 174.600 0.055 0.000 1.096 38 S CA -2.442 55.800 58.200 0.069 0.000 0.953 38 S CB 2.195 65.480 63.200 0.143 0.000 1.107 38 S HN 0.646 8.895 8.310 0.078 0.108 0.503 39 E N 2.060 122.229 120.200 -0.051 0.000 2.388 39 E HA 0.581 5.099 4.350 0.042 -0.142 0.280 39 E C -2.881 173.538 176.600 -0.302 0.000 1.019 39 E CA -0.520 55.829 56.400 -0.085 0.000 0.806 39 E CB 4.586 34.235 29.700 -0.084 0.000 1.246 39 E HN 0.355 8.640 8.360 -0.125 0.000 0.443 40 V N 1.224 120.983 119.914 -0.258 0.000 2.971 40 V HA 0.615 4.622 4.120 -0.430 -0.145 0.309 40 V C -2.041 173.935 176.094 -0.196 0.000 1.130 40 V CA -1.576 60.488 62.300 -0.393 0.000 0.964 40 V CB 4.094 35.504 31.823 -0.688 0.000 1.029 40 V HN 0.657 8.785 8.190 -0.103 0.000 0.427 41 K N 3.230 123.524 120.400 -0.176 0.000 2.477 41 K HA 0.527 4.769 4.320 -0.129 0.000 0.255 41 K C -2.840 173.660 176.600 -0.168 0.000 0.952 41 K CA -1.638 54.566 56.287 -0.138 0.000 0.826 41 K CB 4.061 36.503 32.500 -0.095 0.000 1.331 41 K HN 0.633 8.777 8.250 -0.176 0.000 0.437 42 Q N 3.938 123.637 119.800 -0.169 0.000 2.397 42 Q HA 0.403 4.791 4.340 -0.170 -0.149 0.275 42 Q C -1.666 174.286 176.000 -0.080 0.000 1.090 42 Q CA -1.093 54.597 55.803 -0.188 0.000 0.809 42 Q CB 3.596 32.127 28.738 -0.345 0.000 1.362 42 Q HN 0.175 8.363 8.270 -0.137 0.000 0.431 43 D N 4.837 125.227 120.400 -0.017 0.000 2.929 43 D HA 0.161 4.795 4.640 -0.010 0.000 0.246 43 D C 0.073 176.390 176.300 0.029 0.000 1.237 43 D CA 0.395 54.399 54.000 0.006 0.000 1.171 43 D CB 1.736 42.547 40.800 0.019 0.000 0.933 43 D HN 0.420 8.802 8.370 0.018 0.000 0.216 44 G N 0.029 108.863 108.800 0.057 0.000 2.658 44 G HA2 -0.148 3.844 3.960 0.053 0.000 0.217 44 G HA3 -0.148 3.852 3.960 0.067 0.000 0.217 44 G C -0.615 174.361 174.900 0.127 0.000 1.319 44 G CA 0.737 45.880 45.100 0.071 0.000 0.885 44 G HN 0.288 8.613 8.290 0.059 0.000 0.553 45 Q N -3.234 116.664 119.800 0.162 0.000 2.165 45 Q HA 0.020 4.595 4.340 0.392 0.000 0.245 45 Q C -2.220 173.963 176.000 0.304 0.000 0.841 45 Q CA -1.283 54.677 55.803 0.262 0.000 1.078 45 Q CB 0.317 29.160 28.738 0.174 0.000 1.169 45 Q HN 0.039 8.383 8.270 0.125 0.000 0.475 46 N N 0.497 119.358 118.700 0.268 0.000 2.446 46 N HA 0.208 5.057 4.740 0.183 0.000 0.265 46 N C -1.909 173.765 175.510 0.274 0.000 0.975 46 N CA -0.622 52.556 53.050 0.213 0.000 0.928 46 N CB 1.968 40.516 38.487 0.103 0.000 1.160 46 N HN -0.345 8.096 8.380 0.202 0.061 0.495 47 F N 5.483 125.306 119.950 -0.210 0.000 2.378 47 F HA 0.470 5.002 4.527 -0.155 -0.098 0.325 47 F C 0.205 175.760 175.800 -0.408 0.000 1.097 47 F CA -2.619 55.175 58.000 -0.343 0.000 1.079 47 F CB 2.165 40.797 39.000 -0.613 0.000 1.240 47 F HN 1.029 9.425 8.300 0.159 0.000 0.519 48 T N 2.067 116.559 114.554 -0.104 0.000 3.008 48 T HA 0.262 4.573 4.350 -0.064 0.000 0.328 48 T C -1.990 172.712 174.700 0.004 0.000 1.020 48 T CA 0.054 62.117 62.100 -0.061 0.000 1.043 48 T CB 0.838 69.682 68.868 -0.040 0.000 1.010 48 T HN 0.678 8.858 8.240 -0.100 0.000 0.466 49 W N 8.459 129.704 121.300 -0.092 0.000 2.516 49 W HA 0.309 4.972 4.660 0.005 0.000 0.343 49 W C -2.068 174.472 176.519 0.035 0.000 1.094 49 W CA -1.242 56.109 57.345 0.010 0.000 1.250 49 W CB 3.806 33.347 29.460 0.136 0.000 1.308 49 W HN 0.793 9.093 8.180 0.201 0.000 0.588 50 S N 2.893 118.652 115.700 0.097 0.000 2.706 50 S HA 0.334 4.915 4.470 0.185 0.000 0.270 50 S C -1.942 172.727 174.600 0.115 0.000 1.163 50 S CA -0.553 57.720 58.200 0.121 0.000 1.042 50 S CB 1.961 65.172 63.200 0.018 0.000 1.079 50 S HN 0.553 8.664 8.310 -0.333 0.000 0.474 51 Q N 5.400 125.299 119.800 0.165 0.000 2.312 51 Q HA 0.444 4.821 4.340 0.063 0.000 0.263 51 Q C -1.188 174.804 176.000 -0.013 0.000 0.995 51 Q CA -1.051 54.801 55.803 0.081 0.000 0.853 51 Q CB 3.822 32.627 28.738 0.112 0.000 1.300 51 Q HN 0.486 8.866 8.270 0.183 0.000 0.448 52 Q N 1.904 121.661 119.800 -0.071 0.000 2.294 52 Q HA 0.395 4.726 4.340 -0.015 0.000 0.264 52 Q C -1.183 174.769 176.000 -0.080 0.000 0.992 52 Q CA -1.231 54.544 55.803 -0.047 0.000 0.747 52 Q CB 2.980 31.713 28.738 -0.007 0.000 1.262 52 Q HN 0.374 8.600 8.270 -0.073 0.000 0.452 53 Y N 5.522 125.849 120.300 0.044 0.000 2.511 53 Y HA 0.096 4.686 4.550 0.067 0.000 0.332 53 Y C -0.249 175.677 175.900 0.042 0.000 1.177 53 Y CA -0.193 57.944 58.100 0.060 0.000 1.422 53 Y CB -0.810 37.703 38.460 0.089 0.000 1.271 53 Y HN -0.193 8.213 8.280 0.210 0.000 0.550 54 P HA -0.297 4.169 4.420 0.076 0.000 0.217 54 P C -0.285 177.084 177.300 0.115 0.000 1.151 54 P CA 1.295 64.460 63.100 0.108 0.000 0.849 54 P CB 0.366 32.118 31.700 0.086 0.000 0.787 55 G N -3.036 105.854 108.800 0.149 0.000 2.732 55 G HA2 -0.156 3.849 3.960 0.074 0.000 0.244 55 G HA3 -0.156 3.860 3.960 0.093 0.000 0.244 55 G C 0.263 175.232 174.900 0.115 0.000 1.226 55 G CA -0.419 44.746 45.100 0.107 0.000 0.860 55 G HN -0.459 7.945 8.290 0.197 0.005 0.583 56 G N -1.075 107.775 108.800 0.083 0.000 2.503 56 G HA2 -0.211 3.788 3.960 0.065 0.000 0.221 56 G HA3 -0.211 3.790 3.960 0.069 0.000 0.221 56 G C -0.026 174.944 174.900 0.116 0.000 1.131 56 G CA 0.621 45.770 45.100 0.082 0.000 0.756 56 G HN 0.045 8.372 8.290 0.062 0.000 0.572 57 H N -0.918 118.180 119.070 0.046 0.000 2.771 57 H HA 0.121 4.705 4.556 0.047 0.000 0.364 57 H C -1.725 173.720 175.328 0.195 0.000 1.133 57 H CA -0.253 55.835 56.048 0.066 0.000 1.423 57 H CB 1.056 30.797 29.762 -0.035 0.000 1.425 57 H HN -0.599 7.777 8.280 0.182 0.013 0.606 58 S N -0.012 115.305 115.700 -0.638 0.000 2.570 58 S HA 0.058 4.532 4.470 0.007 0.000 0.270 58 S C -1.585 172.791 174.600 -0.374 0.000 1.149 58 S CA -1.068 56.974 58.200 -0.264 0.000 0.837 58 S CB 2.200 65.338 63.200 -0.104 0.000 1.124 58 S HN -0.001 7.558 8.310 -1.252 0.000 0.465 59 I N 5.153 125.678 120.570 -0.076 0.000 2.502 59 I HA 0.242 4.397 4.170 -0.024 0.000 0.276 59 I C -1.360 174.791 176.117 0.057 0.000 1.057 59 I CA -0.809 60.496 61.300 0.008 0.000 1.163 59 I CB 1.110 39.175 38.000 0.107 0.000 1.288 59 I HN 0.496 8.698 8.210 -0.015 0.000 0.479 60 T N 8.997 123.577 114.554 0.044 0.000 2.867 60 T HA 0.219 4.656 4.350 0.145 0.000 0.282 60 T C -1.006 173.767 174.700 0.123 0.000 1.000 60 T CA -0.093 62.064 62.100 0.096 0.000 1.042 60 T CB 1.365 70.267 68.868 0.058 0.000 0.973 60 T HN 0.270 8.514 8.240 0.006 0.000 0.465 61 N N 4.665 123.484 118.700 0.199 0.000 2.610 61 N HA 0.261 5.102 4.740 0.168 0.000 0.264 61 N C -2.088 173.576 175.510 0.258 0.000 1.348 61 N CA 0.155 53.342 53.050 0.228 0.000 0.819 61 N CB 4.548 43.189 38.487 0.257 0.000 1.521 61 N HN 0.432 8.966 8.380 0.258 0.000 0.497 62 T N 1.258 115.967 114.554 0.258 0.000 3.032 62 T HA 0.417 4.756 4.350 -0.019 0.000 0.312 62 T C -2.001 172.836 174.700 0.229 0.000 1.078 62 T CA 0.176 62.352 62.100 0.127 0.000 1.028 62 T CB 1.842 70.756 68.868 0.077 0.000 1.091 62 T HN 0.494 8.895 8.240 0.268 0.000 0.457 63 F N 0.955 120.974 119.950 0.115 0.000 2.741 63 F HA 0.512 5.060 4.527 0.034 0.000 0.311 63 F C -2.732 173.084 175.800 0.027 0.000 1.149 63 F CA -1.513 56.513 58.000 0.044 0.000 0.930 63 F CB 2.030 41.023 39.000 -0.011 0.000 1.312 63 F HN 0.333 8.345 8.300 -0.480 0.000 0.450 64 T N -2.249 112.451 114.554 0.243 0.000 2.925 64 T HA 0.386 4.918 4.350 0.084 -0.131 0.285 64 T C 0.014 174.744 174.700 0.050 0.000 1.021 64 T CA -1.780 60.387 62.100 0.112 0.000 1.042 64 T CB 2.095 71.013 68.868 0.082 0.000 1.037 64 T HN -0.124 8.261 8.240 0.241 0.000 0.481 65 I N 1.896 122.426 120.570 -0.068 0.000 2.575 65 I HA -0.193 3.890 4.170 -0.146 0.000 0.285 65 I C 0.750 176.850 176.117 -0.029 0.000 1.085 65 I CA -0.698 60.536 61.300 -0.110 0.000 1.403 65 I CB -1.105 36.815 38.000 -0.133 0.000 1.409 65 I HN -0.164 8.027 8.210 -0.031 0.000 0.557 66 G N 6.196 114.974 108.800 -0.036 0.000 2.601 66 G HA2 -0.363 3.583 3.960 -0.024 0.000 0.261 66 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.261 66 G C -0.968 173.928 174.900 -0.007 0.000 1.289 66 G CA -0.274 44.816 45.100 -0.016 0.000 0.920 66 G HN -0.294 7.960 8.290 -0.060 0.000 0.571 67 K N -0.177 120.225 120.400 0.003 0.000 1.791 67 K HA -0.436 3.891 4.320 0.011 0.000 0.140 67 K C -1.411 175.192 176.600 0.006 0.000 1.312 67 K CA 1.993 58.287 56.287 0.011 0.000 0.382 67 K CB -0.081 32.433 32.500 0.024 0.000 0.635 67 K HN 0.143 8.395 8.250 0.004 0.000 0.838 68 E N -1.770 118.439 120.200 0.016 0.000 2.388 68 E HA 0.210 4.556 4.350 -0.008 0.000 0.282 68 E C -1.659 174.960 176.600 0.031 0.000 1.026 68 E CA -0.516 55.890 56.400 0.011 0.000 0.820 68 E CB 3.226 32.932 29.700 0.010 0.000 1.226 68 E HN -0.091 8.286 8.360 0.029 0.000 0.432 69 C N 0.339 119.654 119.300 0.025 0.000 3.318 69 C HA 0.702 5.206 4.460 0.073 0.000 0.329 69 C C -2.163 172.856 174.990 0.048 0.000 1.449 69 C CA -2.353 56.700 59.018 0.060 0.000 1.397 69 C CB 3.819 31.626 27.740 0.111 0.000 1.810 69 C HN 0.963 9.190 8.230 -0.004 0.000 0.449 70 D N -1.019 119.425 120.400 0.073 0.000 2.527 70 D HA 0.501 5.268 4.640 0.083 -0.077 0.233 70 D C -1.648 174.712 176.300 0.099 0.000 1.063 70 D CA -0.684 53.364 54.000 0.081 0.000 0.880 70 D CB 3.613 44.454 40.800 0.068 0.000 1.457 70 D HN 0.216 8.642 8.370 0.093 0.000 0.475 71 I N -1.562 119.094 120.570 0.143 0.000 2.785 71 I HA 0.342 4.574 4.170 0.103 0.000 0.302 71 I C -1.995 174.231 176.117 0.182 0.000 1.069 71 I CA -2.241 59.148 61.300 0.148 0.000 1.045 71 I CB 4.026 42.106 38.000 0.134 0.000 1.236 71 I HN -0.010 8.211 8.210 0.196 0.106 0.429 72 E N 3.265 123.519 120.200 0.089 0.000 2.923 72 E HA 0.373 4.886 4.350 -0.008 -0.168 0.266 72 E C -0.166 176.431 176.600 -0.006 0.000 1.157 72 E CA -1.016 55.397 56.400 0.022 0.000 0.795 72 E CB 1.390 31.080 29.700 -0.015 0.000 1.454 72 E HN 0.583 8.977 8.360 0.057 0.000 0.386 73 T N 5.059 119.586 114.554 -0.045 0.000 2.590 73 T HA -0.210 4.052 4.350 -0.148 0.000 0.257 73 T C 0.356 175.049 174.700 -0.012 0.000 1.080 73 T CA 3.281 65.283 62.100 -0.164 0.000 1.180 73 T CB 0.314 68.817 68.868 -0.608 0.000 0.865 73 T HN 0.290 8.578 8.240 0.079 0.000 0.403 74 I N -3.259 117.300 120.570 -0.018 0.000 2.681 74 I HA 0.007 4.285 4.170 0.180 0.000 0.247 74 I C -0.015 176.109 176.117 0.012 0.000 1.091 74 I CA -0.256 61.061 61.300 0.028 0.000 1.442 74 I CB 0.551 38.505 38.000 -0.077 0.000 1.219 74 I HN -0.023 8.154 8.210 -0.055 0.000 0.451 75 G N -5.116 103.652 108.800 -0.053 0.000 2.380 75 G HA2 -0.025 3.925 3.960 -0.017 0.000 0.305 75 G HA3 -0.025 3.896 3.960 -0.064 0.000 0.305 75 G C -0.718 174.123 174.900 -0.099 0.000 1.672 75 G CA -0.151 44.916 45.100 -0.056 0.000 0.904 75 G HN -0.652 7.590 8.290 -0.080 0.000 0.686 76 G N 0.281 109.019 108.800 -0.102 0.000 2.168 76 G HA2 -0.266 3.628 3.960 -0.110 0.000 0.257 76 G HA3 -0.266 3.631 3.960 -0.106 0.000 0.257 76 G C -0.646 174.137 174.900 -0.195 0.000 0.997 76 G CA 0.478 45.504 45.100 -0.124 0.000 0.708 76 G HN 0.171 8.413 8.290 -0.081 0.000 0.520 77 K N -0.653 119.573 120.400 -0.290 0.000 3.029 77 K HA 0.057 4.068 4.320 -0.514 0.000 0.169 77 K C -1.277 174.783 176.600 -0.899 0.000 1.090 77 K CA -1.057 54.891 56.287 -0.565 0.000 0.883 77 K CB 0.804 33.022 32.500 -0.470 0.000 1.080 77 K HN -0.190 7.880 8.250 -0.242 0.035 0.613 78 K N 1.637 121.711 120.400 -0.543 0.000 2.382 78 K HA 0.038 4.331 4.320 -0.276 -0.138 0.275 78 K C -0.762 175.525 176.600 -0.522 0.000 1.009 78 K CA 0.673 56.726 56.287 -0.389 0.000 0.970 78 K CB 0.716 33.113 32.500 -0.171 0.000 0.934 78 K HN -0.146 7.878 8.250 -0.376 0.000 0.479 79 F N 4.842 124.781 119.950 -0.019 0.000 2.640 79 F HA 0.376 4.905 4.527 0.003 0.000 0.324 79 F C -1.072 174.725 175.800 -0.004 0.000 1.077 79 F CA -1.410 56.589 58.000 -0.002 0.000 0.965 79 F CB 4.646 43.658 39.000 0.019 0.000 1.351 79 F HN 0.782 9.056 8.300 0.123 0.100 0.487 80 K N -1.396 119.133 120.400 0.215 0.000 2.208 80 K HA 0.750 5.285 4.320 0.093 -0.159 0.247 80 K C -1.416 175.224 176.600 0.066 0.000 0.953 80 K CA -1.281 55.070 56.287 0.107 0.000 0.837 80 K CB 2.603 35.142 32.500 0.066 0.000 1.131 80 K HN 0.119 8.515 8.250 0.244 0.000 0.431 81 A N 0.768 123.593 122.820 0.009 0.000 2.566 81 A HA 0.670 5.047 4.320 -0.064 -0.095 0.297 81 A C -2.154 175.386 177.584 -0.074 0.000 1.059 81 A CA -0.436 51.566 52.037 -0.059 0.000 0.691 81 A CB 3.854 22.787 19.000 -0.113 0.000 1.282 81 A HN 0.813 8.972 8.150 0.015 0.000 0.401 82 T N 0.920 115.418 114.554 -0.093 0.000 3.145 82 T HA 0.189 4.503 4.350 -0.061 0.000 0.348 82 T C 0.113 174.735 174.700 -0.131 0.000 1.299 82 T CA -1.690 60.360 62.100 -0.083 0.000 1.037 82 T CB -0.720 68.114 68.868 -0.056 0.000 1.122 82 T HN 0.417 8.593 8.240 -0.106 0.000 0.600 83 V N 6.228 126.040 119.914 -0.170 0.000 2.814 83 V HA -0.314 3.722 4.120 -0.303 -0.098 0.307 83 V C -0.429 175.570 176.094 -0.160 0.000 1.089 83 V CA 1.967 64.121 62.300 -0.244 0.000 1.212 83 V CB 0.270 31.892 31.823 -0.335 0.000 0.912 83 V HN 0.129 8.231 8.190 -0.147 0.000 0.497 84 Q N 5.257 124.965 119.800 -0.153 0.000 2.528 84 Q HA 0.500 4.796 4.340 -0.073 0.000 0.289 84 Q C -2.119 173.839 176.000 -0.070 0.000 1.091 84 Q CA -2.030 53.719 55.803 -0.089 0.000 0.797 84 Q CB 4.565 33.266 28.738 -0.061 0.000 1.466 84 Q HN 0.216 8.373 8.270 -0.189 0.000 0.436 85 M N 1.100 120.689 119.600 -0.019 0.000 2.326 85 M HA 0.365 4.980 4.480 0.040 -0.111 0.292 85 M C -1.792 174.535 176.300 0.045 0.000 1.081 85 M CA -0.247 55.074 55.300 0.035 0.000 0.919 85 M CB 3.238 35.888 32.600 0.083 0.000 1.634 85 M HN 0.263 8.545 8.290 -0.013 0.000 0.451 86 E N 4.372 124.604 120.200 0.053 0.000 2.278 86 E HA 0.312 4.684 4.350 0.037 0.000 0.272 86 E C -0.809 175.820 176.600 0.047 0.000 0.890 86 E CA -0.771 55.653 56.400 0.039 0.000 0.770 86 E CB 2.599 32.312 29.700 0.021 0.000 1.212 86 E HN 0.251 8.650 8.360 0.065 0.000 0.415 87 G N 4.759 113.584 108.800 0.042 0.000 2.601 87 G HA2 -0.276 3.702 3.960 0.031 0.000 0.252 87 G HA3 -0.276 3.703 3.960 0.032 0.000 0.252 87 G C -0.188 174.745 174.900 0.055 0.000 1.294 87 G CA 0.025 45.148 45.100 0.039 0.000 0.912 87 G HN 0.148 8.461 8.290 0.038 0.000 0.574 88 G N 0.765 109.590 108.800 0.041 0.000 3.939 88 G HA2 0.009 4.001 3.960 0.054 0.000 0.268 88 G HA3 0.009 3.965 3.960 -0.005 0.000 0.268 88 G C -2.129 172.811 174.900 0.066 0.000 1.172 88 G CA -0.683 44.438 45.100 0.035 0.000 1.614 88 G HN 0.327 8.634 8.290 0.028 0.000 0.639 89 K N 1.176 121.661 120.400 0.142 0.000 2.588 89 K HA 0.315 4.805 4.320 0.284 0.000 0.250 89 K C -2.343 174.394 176.600 0.228 0.000 0.972 89 K CA -0.490 55.917 56.287 0.201 0.000 0.821 89 K CB 3.377 35.938 32.500 0.101 0.000 1.249 89 K HN -0.695 7.567 8.250 0.131 0.066 0.442 90 V N 6.439 126.556 119.914 0.338 0.000 2.686 90 V HA 0.165 4.364 4.120 0.132 0.000 0.295 90 V C -2.076 174.007 176.094 -0.017 0.000 1.057 90 V CA -1.494 60.903 62.300 0.162 0.000 1.012 90 V CB 2.138 34.072 31.823 0.185 0.000 1.006 90 V HN 0.049 8.568 8.190 0.547 0.000 0.477 91 V N 3.867 123.723 119.914 -0.097 0.000 3.001 91 V HA 0.598 4.610 4.120 -0.181 0.000 0.314 91 V C -2.336 173.585 176.094 -0.289 0.000 1.099 91 V CA -2.899 59.306 62.300 -0.159 0.000 0.989 91 V CB 3.381 35.166 31.823 -0.063 0.000 1.040 91 V HN 0.745 8.880 8.190 -0.092 0.000 0.434 92 V N -1.189 118.478 119.914 -0.411 0.000 3.007 92 V HA 0.459 4.336 4.120 -0.404 0.000 0.311 92 V C -2.980 172.666 176.094 -0.748 0.000 1.120 92 V CA -3.180 58.826 62.300 -0.490 0.000 0.980 92 V CB 3.210 34.741 31.823 -0.488 0.000 1.033 92 V HN 0.876 8.810 8.190 -0.428 0.000 0.429 93 N N 1.486 119.844 118.700 -0.571 0.000 2.260 93 N HA 0.185 4.315 4.740 -1.017 0.000 0.293 93 N C -1.976 173.342 175.510 -0.321 0.000 1.058 93 N CA -0.828 51.856 53.050 -0.609 0.000 0.824 93 N CB 3.002 41.263 38.487 -0.377 0.000 1.551 93 N HN 0.134 8.281 8.380 -0.389 0.000 0.475 94 S N 0.263 115.801 115.700 -0.270 0.000 2.595 94 S HA 0.714 5.264 4.470 -0.102 -0.141 0.281 94 S C -0.476 174.075 174.600 -0.081 0.000 1.117 94 S CA -2.708 55.383 58.200 -0.182 0.000 0.873 94 S CB 2.406 65.365 63.200 -0.402 0.000 1.108 94 S HN 0.296 8.434 8.310 -0.287 0.000 0.477 95 P HA -0.246 4.209 4.420 0.058 0.000 0.218 95 P C -0.709 176.643 177.300 0.086 0.000 1.154 95 P CA 1.813 64.967 63.100 0.090 0.000 0.872 95 P CB 0.295 32.100 31.700 0.176 0.000 0.790 96 N N -4.347 114.415 118.700 0.102 0.000 2.636 96 N HA 0.055 4.842 4.740 0.078 0.000 0.287 96 N C -1.953 173.584 175.510 0.046 0.000 1.817 96 N CA -0.308 52.817 53.050 0.125 0.000 0.842 96 N CB 0.276 38.907 38.487 0.239 0.000 1.353 96 N HN -0.400 8.039 8.380 0.099 0.000 0.500 97 Y N 0.265 120.367 120.300 -0.330 0.000 2.719 97 Y HA 0.102 4.684 4.550 -0.115 -0.101 0.272 97 Y C -2.591 173.142 175.900 -0.278 0.000 1.057 97 Y CA 0.024 57.892 58.100 -0.387 0.000 1.319 97 Y CB 0.512 38.401 38.460 -0.952 0.000 1.135 97 Y HN -0.920 7.250 8.280 -0.182 0.000 0.533 98 H N 5.832 124.593 119.070 -0.514 0.000 2.707 98 H HA -0.057 4.255 4.556 -0.407 0.000 0.359 98 H C -2.120 172.808 175.328 -0.667 0.000 1.113 98 H CA 1.485 57.247 56.048 -0.476 0.000 1.422 98 H CB 1.763 31.347 29.762 -0.297 0.000 1.443 98 H HN 0.046 8.219 8.280 -0.178 0.000 0.591 99 H N 5.735 124.431 119.070 -0.624 0.000 3.046 99 H HA 0.368 4.806 4.556 -0.381 -0.111 0.361 99 H C -2.032 173.111 175.328 -0.309 0.000 1.235 99 H CA -0.633 55.118 56.048 -0.494 0.000 1.146 99 H CB 3.609 32.991 29.762 -0.633 0.000 1.859 99 H HN 0.211 8.044 8.280 -0.744 0.000 0.548 100 T N 0.041 114.052 114.554 -0.905 0.000 2.843 100 T HA 0.245 4.340 4.350 -0.425 0.000 0.302 100 T C -2.868 171.471 174.700 -0.602 0.000 1.232 100 T CA -1.683 60.094 62.100 -0.539 0.000 1.009 100 T CB 3.281 72.009 68.868 -0.235 0.000 1.254 100 T HN 0.032 7.469 8.240 -1.338 0.000 0.504 101 A N -1.675 120.971 122.820 -0.289 0.000 2.556 101 A HA 0.624 5.009 4.320 -0.082 -0.115 0.294 101 A C -2.700 175.053 177.584 0.281 0.000 1.091 101 A CA -1.179 50.804 52.037 -0.090 0.000 0.704 101 A CB 4.039 22.868 19.000 -0.284 0.000 1.300 101 A HN 0.503 8.542 8.150 -0.184 0.000 0.406 102 E N -1.102 119.361 120.200 0.439 0.000 2.392 102 E HA 0.365 4.926 4.350 0.353 0.000 0.279 102 E C -2.007 174.729 176.600 0.226 0.000 0.964 102 E CA -1.408 55.185 56.400 0.323 0.000 0.777 102 E CB 4.279 34.056 29.700 0.130 0.000 1.249 102 E HN 0.308 8.899 8.360 0.384 0.000 0.449 103 I N 5.045 125.611 120.570 -0.006 0.000 2.436 103 I HA 0.735 5.074 4.170 -0.003 -0.171 0.289 103 I C -1.530 174.569 176.117 -0.030 0.000 1.010 103 I CA -1.934 59.323 61.300 -0.072 0.000 1.098 103 I CB 1.379 39.233 38.000 -0.243 0.000 1.266 103 I HN -0.208 7.982 8.210 -0.033 0.000 0.434 104 V N 1.166 121.081 119.914 0.003 0.000 3.087 104 V HA 0.430 4.544 4.120 -0.009 0.000 0.306 104 V C -1.265 174.836 176.094 0.011 0.000 1.187 104 V CA -2.427 59.874 62.300 0.002 0.000 0.999 104 V CB 3.523 35.350 31.823 0.007 0.000 1.049 104 V HN 0.211 8.414 8.190 0.022 0.000 0.431 105 D N 2.202 122.606 120.400 0.006 0.000 2.737 105 D HA -0.330 4.314 4.640 0.006 0.000 0.233 105 D C 0.371 176.682 176.300 0.018 0.000 1.155 105 D CA 1.161 55.167 54.000 0.010 0.000 0.667 105 D CB -1.722 39.085 40.800 0.012 0.000 1.060 105 D HN 0.757 9.128 8.370 0.001 0.000 0.427 106 G N -4.596 104.215 108.800 0.018 0.000 2.305 106 G HA2 -0.432 3.548 3.960 0.033 0.000 0.287 106 G HA3 -0.432 3.541 3.960 0.022 0.000 0.287 106 G C -1.594 173.343 174.900 0.061 0.000 1.036 106 G CA 0.562 45.681 45.100 0.032 0.000 0.887 106 G HN 0.342 8.631 8.290 0.009 0.007 0.505 107 K N -3.011 117.433 120.400 0.072 0.000 2.466 107 K HA 0.322 4.724 4.320 0.137 0.000 0.260 107 K C -2.592 174.075 176.600 0.112 0.000 1.011 107 K CA -1.851 54.497 56.287 0.102 0.000 0.871 107 K CB 4.189 36.730 32.500 0.067 0.000 1.404 107 K HN -0.355 7.814 8.250 0.052 0.112 0.450 108 L N 2.022 123.319 121.223 0.123 0.000 2.313 108 L HA 0.622 5.160 4.340 0.072 -0.155 0.283 108 L C -2.488 174.430 176.870 0.080 0.000 1.013 108 L CA -1.448 53.430 54.840 0.063 0.000 0.816 108 L CB 2.641 44.592 42.059 -0.179 0.000 1.236 108 L HN 0.019 8.339 8.230 0.149 0.000 0.419 109 V N 5.937 125.905 119.914 0.091 0.000 2.667 109 V HA 0.250 4.397 4.120 0.044 0.000 0.308 109 V C -2.271 173.858 176.094 0.058 0.000 1.048 109 V CA -0.871 61.464 62.300 0.058 0.000 0.928 109 V CB 3.299 35.143 31.823 0.036 0.000 1.004 109 V HN 0.696 8.844 8.190 0.119 0.113 0.444 110 E N 3.436 123.640 120.200 0.006 0.000 2.407 110 E HA 0.434 4.824 4.350 -0.097 -0.098 0.279 110 E C -2.677 173.859 176.600 -0.107 0.000 1.012 110 E CA -1.159 55.211 56.400 -0.050 0.000 0.800 110 E CB 4.420 34.143 29.700 0.039 0.000 1.276 110 E HN 0.545 8.902 8.360 -0.006 0.000 0.452 111 V N -2.622 117.155 119.914 -0.228 0.000 3.181 111 V HA 0.671 4.862 4.120 -0.094 -0.128 0.308 111 V C -2.208 173.793 176.094 -0.156 0.000 1.214 111 V CA -3.025 59.174 62.300 -0.168 0.000 1.053 111 V CB 4.014 35.733 31.823 -0.174 0.000 1.069 111 V HN 0.221 8.158 8.190 -0.421 0.000 0.441 112 S N 1.068 116.769 115.700 0.002 0.000 2.546 112 S HA 0.584 5.121 4.470 -0.101 -0.128 0.274 112 S C -1.511 172.967 174.600 -0.203 0.000 1.121 112 S CA -0.592 57.617 58.200 0.016 0.000 0.887 112 S CB 3.073 66.520 63.200 0.411 0.000 1.094 112 S HN -0.266 8.046 8.310 0.003 0.000 0.474 113 T N 2.939 117.336 114.554 -0.262 0.000 2.889 113 T HA 0.436 4.657 4.350 -0.408 -0.117 0.315 113 T C -2.368 172.234 174.700 -0.163 0.000 1.291 113 T CA 0.331 62.266 62.100 -0.275 0.000 1.028 113 T CB 3.762 72.490 68.868 -0.234 0.000 1.235 113 T HN 0.764 8.824 8.240 -0.300 0.000 0.491 114 V N 3.839 123.687 119.914 -0.109 0.000 2.570 114 V HA 0.412 4.552 4.120 0.033 0.000 0.271 114 V C -0.719 175.380 176.094 0.008 0.000 1.005 114 V CA -2.095 60.220 62.300 0.025 0.000 1.111 114 V CB 1.200 33.144 31.823 0.201 0.000 1.259 114 V HN 0.159 8.253 8.190 -0.160 0.000 0.571 115 G N 3.869 112.651 108.800 -0.031 0.000 2.372 115 G HA2 -0.392 3.540 3.960 -0.047 0.000 0.297 115 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.297 115 G C -0.334 174.551 174.900 -0.025 0.000 1.005 115 G CA 0.794 45.878 45.100 -0.026 0.000 1.173 115 G HN 0.312 8.569 8.290 -0.056 0.000 0.511 116 G N -1.935 106.836 108.800 -0.048 0.000 4.020 116 G HA2 -0.217 3.718 3.960 -0.041 0.000 0.195 116 G HA3 -0.217 3.732 3.960 -0.019 0.000 0.195 116 G C -0.949 173.920 174.900 -0.051 0.000 1.819 116 G CA -0.125 44.952 45.100 -0.039 0.000 1.109 116 G HN -0.285 7.960 8.290 -0.076 0.000 0.385 117 V N 5.540 125.424 119.914 -0.050 0.000 2.509 117 V HA 0.183 4.271 4.120 -0.054 0.000 0.284 117 V C -1.247 174.742 176.094 -0.175 0.000 1.047 117 V CA -0.408 61.848 62.300 -0.073 0.000 0.952 117 V CB 1.115 32.929 31.823 -0.016 0.000 0.988 117 V HN -0.066 8.107 8.190 -0.029 0.000 0.469 118 S N 5.927 121.529 115.700 -0.164 0.000 2.704 118 S HA 0.144 4.438 4.470 -0.292 0.000 0.305 118 S C -1.336 173.162 174.600 -0.170 0.000 1.107 118 S CA -1.270 56.805 58.200 -0.209 0.000 0.993 118 S CB 2.662 65.780 63.200 -0.137 0.000 1.110 118 S HN 0.122 8.372 8.310 -0.100 0.000 0.534 119 Y N 1.081 121.168 120.300 -0.355 0.000 2.497 119 Y HA 0.285 4.948 4.550 -0.118 -0.184 0.333 119 Y C -0.655 175.192 175.900 -0.088 0.000 1.046 119 Y CA -1.448 56.516 58.100 -0.227 0.000 1.160 119 Y CB 1.534 39.741 38.460 -0.421 0.000 1.123 119 Y HN 0.165 8.355 8.280 -0.149 0.000 0.638 120 E N 5.005 125.141 120.200 -0.107 0.000 2.437 120 E HA -0.205 4.076 4.350 -0.116 0.000 0.263 120 E C -1.801 174.667 176.600 -0.219 0.000 1.030 120 E CA 1.277 57.597 56.400 -0.134 0.000 0.934 120 E CB 1.014 30.660 29.700 -0.090 0.000 0.943 120 E HN 0.224 8.545 8.360 -0.064 0.000 0.444 121 R N 0.191 120.596 120.500 -0.158 0.000 2.710 121 R HA 0.330 4.573 4.340 -0.162 0.000 0.270 121 R C -2.422 173.846 176.300 -0.054 0.000 1.021 121 R CA -1.242 54.767 56.100 -0.151 0.000 0.889 121 R CB 3.736 33.907 30.300 -0.214 0.000 1.243 121 R HN 0.706 8.911 8.270 -0.108 0.000 0.464 122 V N -5.123 114.777 119.914 -0.023 0.000 3.130 122 V HA 0.768 4.903 4.120 0.025 0.000 0.310 122 V C -1.906 174.214 176.094 0.044 0.000 1.158 122 V CA -2.539 59.770 62.300 0.014 0.000 1.029 122 V CB 3.332 35.160 31.823 0.008 0.000 1.057 122 V HN -0.180 7.990 8.190 -0.034 0.000 0.436 123 S N -0.555 115.187 115.700 0.070 0.000 2.547 123 S HA 0.381 4.968 4.470 0.090 -0.064 0.270 123 S C -1.388 173.292 174.600 0.134 0.000 1.150 123 S CA -0.503 57.760 58.200 0.105 0.000 0.850 123 S CB 3.486 66.764 63.200 0.131 0.000 1.118 123 S HN 0.329 8.680 8.310 0.068 0.000 0.461 124 K N 0.940 121.425 120.400 0.142 0.000 2.132 124 K HA 0.364 4.756 4.320 0.120 0.000 0.241 124 K C -0.852 175.867 176.600 0.198 0.000 1.000 124 K CA -2.266 54.100 56.287 0.131 0.000 0.911 124 K CB 2.147 34.690 32.500 0.071 0.000 1.093 124 K HN 0.707 8.934 8.250 0.128 0.100 0.460 125 K N 0.385 120.856 120.400 0.117 0.000 2.221 125 K HA 0.228 4.468 4.320 -0.133 0.000 0.243 125 K C -0.984 175.550 176.600 -0.110 0.000 0.968 125 K CA -1.493 54.783 56.287 -0.018 0.000 0.846 125 K CB 1.925 34.452 32.500 0.044 0.000 1.141 125 K HN 0.313 8.612 8.250 0.082 0.000 0.434 126 L N -1.652 119.434 121.223 -0.229 0.000 2.625 126 L HA 0.358 4.633 4.340 -0.109 0.000 0.295 126 L C -2.585 174.178 176.870 -0.178 0.000 1.368 126 L CA 0.258 55.006 54.840 -0.154 0.000 0.685 126 L CB 0.090 42.087 42.059 -0.102 0.000 1.012 126 L HN 0.084 8.068 8.230 -0.410 0.000 0.523 127 A N 0.000 122.704 122.820 -0.193 0.000 2.254 127 A HA 0.000 4.245 4.320 -0.126 0.000 0.244 127 A CA 0.000 51.940 52.037 -0.162 0.000 0.836 127 A CB 0.000 18.875 19.000 -0.209 0.000 0.831 127 A HN 0.000 8.030 8.150 -0.199 0.000 0.486