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 2iij_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKVQVNNVV VLDNPSPFYN PFQFEITFEC IEDLSEDLEW KIIYVGSAES DATA SEQUENCE EEYDQVLDSV LVGPVPAGRH MFVFQADAPN PGLIPDADAV GVTVVLITCT DATA SEQUENCE YRGQEFIRVG YYVNNEYTET ELRENPPVKP DFSKLQRNIL ASNPRVTRFH DATA SEQUENCE INWEDN 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 M HA 0.000 4.376 4.480 -0.173 0.000 0.227 1 M C 0.000 176.145 176.300 -0.259 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.142 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 A N -0.917 121.681 122.820 -0.371 0.000 2.294 2 A HA 0.364 4.149 4.320 -0.891 0.000 0.330 2 A C -0.436 176.475 177.584 -1.122 0.000 1.133 2 A CA -0.594 51.015 52.037 -0.713 0.000 0.836 2 A CB 1.245 20.055 19.000 -0.317 0.000 1.190 2 A HN -0.520 7.457 8.150 -0.288 0.000 0.492 3 K N -2.173 116.878 120.400 -2.248 0.000 2.352 3 K HA 0.143 3.981 4.320 -0.912 -0.065 0.194 3 K C -0.875 175.165 176.600 -0.932 0.000 1.038 3 K CA 0.588 55.964 56.287 -1.517 0.000 1.023 3 K CB 1.004 32.540 32.500 -1.606 0.000 0.840 3 K HN 0.315 6.003 8.250 -4.269 0.000 0.519 4 V N -2.338 117.026 119.914 -0.916 0.000 2.668 4 V HA 0.279 4.605 4.120 0.084 -0.156 0.304 4 V C -1.535 174.633 176.094 0.124 0.000 1.071 4 V CA -1.154 61.109 62.300 -0.063 0.000 0.894 4 V CB 2.712 34.675 31.823 0.234 0.000 1.008 4 V HN -0.618 6.646 8.190 -1.544 0.000 0.425 5 Q N 8.402 128.335 119.800 0.222 0.000 2.413 5 Q HA 0.315 4.798 4.340 0.238 0.000 0.258 5 Q C -1.804 174.417 176.000 0.368 0.000 1.037 5 Q CA -2.858 53.085 55.803 0.234 0.000 0.764 5 Q CB 1.812 30.616 28.738 0.111 0.000 1.217 5 Q HN 0.908 9.211 8.270 0.247 0.115 0.490 6 V N 7.036 127.215 119.914 0.443 0.000 2.555 6 V HA -0.030 4.486 4.120 0.660 0.000 0.286 6 V C -1.986 174.309 176.094 0.334 0.000 1.044 6 V CA 0.280 62.902 62.300 0.537 0.000 1.026 6 V CB 1.791 34.051 31.823 0.728 0.000 0.981 6 V HN 0.433 8.865 8.190 0.404 0.000 0.480 7 N N 8.073 126.949 118.700 0.293 0.000 2.765 7 N HA 0.127 4.966 4.740 0.165 0.000 0.230 7 N C -0.255 175.358 175.510 0.172 0.000 1.022 7 N CA 1.466 54.630 53.050 0.190 0.000 1.106 7 N CB 1.943 40.519 38.487 0.148 0.000 1.527 7 N HN 0.482 9.068 8.380 0.342 0.000 0.507 8 N N 0.891 119.692 118.700 0.167 0.000 2.466 8 N HA 0.103 4.927 4.740 0.140 0.000 0.294 8 N C -1.921 173.690 175.510 0.168 0.000 1.129 8 N CA -0.285 52.851 53.050 0.143 0.000 0.931 8 N CB 2.494 41.040 38.487 0.099 0.000 1.193 8 N HN 0.003 8.489 8.380 0.178 0.000 0.500 9 V N 3.984 124.006 119.914 0.181 0.000 2.501 9 V HA 0.156 4.494 4.120 0.150 -0.128 0.277 9 V C -1.881 174.313 176.094 0.167 0.000 1.004 9 V CA -1.366 61.061 62.300 0.211 0.000 0.862 9 V CB 1.392 33.432 31.823 0.362 0.000 1.035 9 V HN 0.309 8.604 8.190 0.174 0.000 0.448 10 V N 9.491 129.451 119.914 0.077 0.000 2.322 10 V HA 0.299 4.443 4.120 0.040 0.000 0.258 10 V C -1.819 174.250 176.094 -0.041 0.000 1.074 10 V CA -1.894 60.420 62.300 0.023 0.000 0.909 10 V CB 0.039 31.864 31.823 0.004 0.000 1.090 10 V HN 1.020 9.146 8.190 0.050 0.094 0.486 11 V N 8.716 128.563 119.914 -0.111 0.000 2.521 11 V HA -0.183 3.847 4.120 -0.341 -0.114 0.286 11 V C -0.146 175.799 176.094 -0.248 0.000 1.034 11 V CA 1.175 63.289 62.300 -0.310 0.000 1.045 11 V CB -0.156 31.317 31.823 -0.582 0.000 0.974 11 V HN -0.164 7.982 8.190 -0.073 0.000 0.480 12 L N 4.934 126.002 121.223 -0.259 0.000 2.316 12 L HA 0.119 4.379 4.340 -0.134 0.000 0.207 12 L C 0.933 177.680 176.870 -0.203 0.000 1.070 12 L CA 1.011 55.744 54.840 -0.177 0.000 0.820 12 L CB 0.240 42.220 42.059 -0.131 0.000 0.992 12 L HN 0.686 8.615 8.230 -0.323 0.107 0.466 13 D N 0.444 120.667 120.400 -0.294 0.000 2.662 13 D HA -0.163 4.343 4.640 -0.224 0.000 0.228 13 D C -1.161 174.968 176.300 -0.285 0.000 1.093 13 D CA -0.239 53.583 54.000 -0.297 0.000 1.075 13 D CB -1.818 38.764 40.800 -0.364 0.000 1.122 13 D HN -0.489 7.558 8.370 -0.357 0.108 0.475 14 N N 1.559 120.137 118.700 -0.202 0.000 2.379 14 N HA 0.175 4.825 4.740 -0.150 0.000 0.260 14 N C -1.829 173.619 175.510 -0.103 0.000 1.254 14 N CA -1.518 51.447 53.050 -0.141 0.000 0.958 14 N CB 1.122 39.548 38.487 -0.102 0.000 1.208 14 N HN -0.060 8.089 8.380 -0.182 0.122 0.532 15 P HA 0.021 4.770 4.420 -0.044 -0.356 0.254 15 P C -1.133 176.135 177.300 -0.052 0.000 1.186 15 P CA 0.893 63.966 63.100 -0.046 0.000 0.868 15 P CB -1.014 30.673 31.700 -0.021 0.000 0.856 16 S N 5.757 121.414 115.700 -0.072 0.000 2.661 16 S HA 0.473 4.915 4.470 -0.046 0.000 0.285 16 S C -2.632 171.929 174.600 -0.066 0.000 1.138 16 S CA -2.478 55.680 58.200 -0.069 0.000 0.855 16 S CB 1.424 64.567 63.200 -0.096 0.000 1.136 16 S HN -0.305 7.952 8.310 -0.088 0.000 0.484 17 P HA -0.164 4.389 4.420 0.006 -0.130 0.263 17 P C 0.825 178.078 177.300 -0.078 0.000 1.162 17 P CA 0.684 63.769 63.100 -0.026 0.000 0.758 17 P CB 0.131 31.831 31.700 0.000 0.000 0.773 18 F N 5.256 125.063 119.950 -0.238 0.000 2.333 18 F HA -0.318 4.017 4.527 -0.321 0.000 0.300 18 F C -0.285 175.305 175.800 -0.349 0.000 1.083 18 F CA 2.327 60.122 58.000 -0.341 0.000 1.395 18 F CB 0.694 39.471 39.000 -0.371 0.000 1.056 18 F HN 0.716 8.957 8.300 0.058 0.094 0.529 19 Y N -7.244 112.869 120.300 -0.312 0.000 2.461 19 Y HA -0.015 4.163 4.550 -0.621 0.000 0.277 19 Y C -0.340 175.393 175.900 -0.278 0.000 1.182 19 Y CA -0.947 56.927 58.100 -0.378 0.000 1.276 19 Y CB -0.698 37.654 38.460 -0.179 0.000 1.087 19 Y HN 0.130 8.267 8.280 -0.182 0.033 0.519 20 N N 1.563 120.171 118.700 -0.154 0.000 2.529 20 N HA 0.114 4.794 4.740 -0.099 0.000 0.278 20 N C -2.278 173.068 175.510 -0.275 0.000 1.146 20 N CA -2.042 50.909 53.050 -0.164 0.000 0.980 20 N CB 1.306 39.704 38.487 -0.149 0.000 1.124 20 N HN -0.333 7.726 8.380 -0.183 0.211 0.458 21 P HA 0.093 4.520 4.420 -0.136 -0.089 0.275 21 P C -1.163 176.040 177.300 -0.161 0.000 1.227 21 P CA -0.108 62.914 63.100 -0.130 0.000 0.781 21 P CB 0.762 32.457 31.700 -0.009 0.000 0.906 22 F N 1.936 121.850 119.950 -0.059 0.000 2.557 22 F HA -0.110 4.568 4.527 -0.184 -0.261 0.384 22 F C 0.482 176.216 175.800 -0.110 0.000 1.057 22 F CA 1.359 59.301 58.000 -0.097 0.000 1.169 22 F CB -0.039 38.996 39.000 0.059 0.000 1.070 22 F HN 0.209 8.643 8.300 0.224 0.000 0.554 23 Q N 2.915 122.620 119.800 -0.158 0.000 2.357 23 Q HA 0.595 5.203 4.340 0.068 -0.227 0.266 23 Q C -0.813 175.010 176.000 -0.295 0.000 1.021 23 Q CA -1.488 54.247 55.803 -0.112 0.000 0.784 23 Q CB 1.988 30.659 28.738 -0.112 0.000 1.243 23 Q HN 0.212 8.291 8.270 -0.318 0.000 0.465 24 F N 4.767 124.713 119.950 -0.007 0.000 2.434 24 F HA 0.220 4.687 4.527 -0.099 0.000 0.355 24 F C -1.622 174.090 175.800 -0.147 0.000 1.115 24 F CA -0.992 56.971 58.000 -0.063 0.000 1.010 24 F CB 2.430 41.408 39.000 -0.036 0.000 1.234 24 F HN 0.977 9.325 8.300 0.305 0.135 0.439 25 E N 5.888 126.077 120.200 -0.018 0.000 1.924 25 E HA 0.332 4.672 4.350 -0.243 -0.135 0.261 25 E C -1.150 175.347 176.600 -0.171 0.000 1.088 25 E CA -1.223 55.093 56.400 -0.141 0.000 0.909 25 E CB 0.456 30.107 29.700 -0.081 0.000 1.112 25 E HN 0.666 8.913 8.360 -0.022 0.099 0.425 26 I N 7.479 127.791 120.570 -0.430 0.000 2.395 26 I HA 0.049 4.323 4.170 -0.030 -0.123 0.289 26 I C -0.892 175.144 176.117 -0.135 0.000 1.023 26 I CA -0.054 61.084 61.300 -0.270 0.000 1.350 26 I CB 1.481 39.256 38.000 -0.374 0.000 1.409 26 I HN -0.018 7.682 8.210 -0.813 0.022 0.507 27 T N 9.714 124.303 114.554 0.057 0.000 2.801 27 T HA 0.467 4.972 4.350 -0.000 -0.155 0.306 27 T C -0.867 173.972 174.700 0.232 0.000 1.020 27 T CA -0.154 61.993 62.100 0.079 0.000 0.948 27 T CB -0.074 68.822 68.868 0.047 0.000 0.962 27 T HN 0.804 8.973 8.240 0.094 0.128 0.465 28 F N 4.957 124.963 119.950 0.093 0.000 2.538 28 F HA 0.664 5.490 4.527 0.233 -0.159 0.325 28 F C -2.718 173.165 175.800 0.139 0.000 1.066 28 F CA -3.344 54.788 58.000 0.221 0.000 0.946 28 F CB 3.554 42.868 39.000 0.524 0.000 1.199 28 F HN 0.788 9.070 8.300 -0.031 0.000 0.473 29 E N 2.106 122.456 120.200 0.250 0.000 2.092 29 E HA 0.294 4.764 4.350 -0.016 -0.130 0.271 29 E C -0.905 175.804 176.600 0.182 0.000 0.919 29 E CA -2.472 53.989 56.400 0.102 0.000 0.760 29 E CB 2.406 32.157 29.700 0.085 0.000 1.106 29 E HN 0.987 9.458 8.360 0.389 0.122 0.408 30 C N 9.873 129.252 119.300 0.132 0.000 2.610 30 C HA 0.093 4.803 4.460 0.207 -0.126 0.382 30 C C 1.047 176.034 174.990 -0.005 0.000 1.287 30 C CA 0.200 59.305 59.018 0.144 0.000 1.640 30 C CB -0.401 27.449 27.740 0.184 0.000 2.335 30 C HN 0.834 8.979 8.230 0.024 0.099 0.577 31 I N 5.113 125.628 120.570 -0.093 0.000 2.546 31 I HA -0.226 3.896 4.170 -0.079 0.000 0.255 31 I C 0.055 176.068 176.117 -0.174 0.000 1.163 31 I CA 1.313 62.530 61.300 -0.138 0.000 1.457 31 I CB -0.125 37.759 38.000 -0.193 0.000 1.092 31 I HN 0.306 8.337 8.210 -0.126 0.103 0.434 32 E N -2.898 117.162 120.200 -0.234 0.000 2.459 32 E HA 0.247 4.505 4.350 -0.153 0.000 0.275 32 E C -1.972 174.527 176.600 -0.168 0.000 0.987 32 E CA -2.563 53.708 56.400 -0.215 0.000 0.828 32 E CB 3.131 32.651 29.700 -0.299 0.000 1.428 32 E HN -0.502 7.578 8.360 -0.273 0.116 0.457 33 D N -0.640 119.685 120.400 -0.126 0.000 2.372 33 D HA 0.073 4.893 4.640 -0.048 -0.209 0.243 33 D C -0.613 175.641 176.300 -0.077 0.000 1.121 33 D CA 0.531 54.488 54.000 -0.072 0.000 0.898 33 D CB 1.058 41.833 40.800 -0.042 0.000 1.202 33 D HN 0.184 8.481 8.370 -0.123 0.000 0.428 34 L N 0.352 121.571 121.223 -0.006 0.000 2.334 34 L HA 0.143 4.475 4.340 -0.014 0.000 0.270 34 L C -0.600 176.351 176.870 0.134 0.000 1.018 34 L CA -1.213 53.662 54.840 0.058 0.000 0.811 34 L CB 3.214 45.350 42.059 0.128 0.000 1.271 34 L HN -0.286 7.955 8.230 0.017 0.000 0.443 35 S N 0.488 116.341 115.700 0.255 0.000 2.641 35 S HA 0.238 4.787 4.470 0.132 0.000 0.239 35 S C -0.199 174.517 174.600 0.194 0.000 1.081 35 S CA 0.588 58.911 58.200 0.206 0.000 0.904 35 S CB 1.458 64.782 63.200 0.207 0.000 0.803 35 S HN 0.297 8.855 8.310 0.414 0.000 0.510 36 E N 1.083 121.455 120.200 0.288 0.000 2.568 36 E HA 0.243 4.617 4.350 0.040 0.000 0.242 36 E C -2.263 174.435 176.600 0.164 0.000 0.945 36 E CA -1.747 54.694 56.400 0.068 0.000 0.918 36 E CB 2.948 32.475 29.700 -0.289 0.000 1.386 36 E HN -0.121 8.599 8.360 0.599 0.000 0.426 37 D N -2.825 117.593 120.400 0.030 0.000 2.175 37 D HA 0.037 4.927 4.640 0.188 -0.137 0.248 37 D C -0.728 175.668 176.300 0.161 0.000 1.047 37 D CA -0.892 53.175 54.000 0.112 0.000 0.883 37 D CB 1.034 41.863 40.800 0.048 0.000 1.180 37 D HN -0.062 8.251 8.370 -0.094 0.000 0.438 38 L N -0.192 121.191 121.223 0.267 0.000 2.313 38 L HA 0.073 4.676 4.340 0.439 0.000 0.282 38 L C -1.075 175.844 176.870 0.082 0.000 1.092 38 L CA -0.741 54.254 54.840 0.258 0.000 0.831 38 L CB 0.701 42.904 42.059 0.241 0.000 1.159 38 L HN 0.596 8.840 8.230 0.252 0.137 0.442 39 E N 6.966 127.152 120.200 -0.024 0.000 2.103 39 E HA 0.327 4.851 4.350 0.054 -0.141 0.254 39 E C -0.850 175.696 176.600 -0.090 0.000 0.940 39 E CA -2.065 54.320 56.400 -0.025 0.000 0.771 39 E CB 0.803 30.481 29.700 -0.037 0.000 1.153 39 E HN -0.047 8.310 8.360 -0.004 0.000 0.428 40 W N 6.739 127.994 121.300 -0.075 0.000 2.345 40 W HA 0.035 4.686 4.660 -0.015 0.000 0.308 40 W C -1.055 175.614 176.519 0.249 0.000 1.273 40 W CA -0.626 56.741 57.345 0.036 0.000 1.243 40 W CB 0.415 29.889 29.460 0.024 0.000 1.260 40 W HN 0.544 8.927 8.180 0.339 0.000 0.509 41 K N 2.942 123.559 120.400 0.362 0.000 2.371 41 K HA 0.873 5.638 4.320 0.395 -0.209 0.251 41 K C -1.414 175.223 176.600 0.062 0.000 0.934 41 K CA -1.899 54.539 56.287 0.251 0.000 0.798 41 K CB 4.553 37.106 32.500 0.088 0.000 1.204 41 K HN 0.027 8.399 8.250 0.203 0.000 0.427 42 I N 4.587 125.102 120.570 -0.092 0.000 2.321 42 I HA 0.207 4.334 4.170 -0.321 -0.150 0.291 42 I C -1.403 174.604 176.117 -0.185 0.000 0.998 42 I CA -0.593 60.529 61.300 -0.296 0.000 1.227 42 I CB 1.059 38.751 38.000 -0.514 0.000 1.368 42 I HN 0.274 8.483 8.210 -0.001 0.000 0.466 43 I N 8.202 128.681 120.570 -0.152 0.000 2.359 43 I HA 0.537 4.916 4.170 -0.054 -0.241 0.284 43 I C -1.353 174.721 176.117 -0.073 0.000 1.018 43 I CA -1.853 59.398 61.300 -0.082 0.000 1.173 43 I CB 1.161 39.127 38.000 -0.057 0.000 1.326 43 I HN 0.945 8.936 8.210 -0.171 0.116 0.462 44 Y N 9.246 129.442 120.300 -0.172 0.000 2.404 44 Y HA 0.167 4.774 4.550 -0.126 -0.133 0.344 44 Y C -0.779 175.107 175.900 -0.023 0.000 0.995 44 Y CA -1.295 56.733 58.100 -0.119 0.000 1.201 44 Y CB 1.267 39.660 38.460 -0.113 0.000 1.151 44 Y HN 0.251 8.563 8.280 0.053 0.000 0.517 45 V N 8.814 128.559 119.914 -0.282 0.000 2.479 45 V HA -0.280 3.806 4.120 -0.057 0.000 0.284 45 V C 0.250 176.343 176.094 -0.002 0.000 0.981 45 V CA 2.108 64.308 62.300 -0.168 0.000 1.139 45 V CB -0.980 30.683 31.823 -0.266 0.000 0.947 45 V HN 0.537 8.456 8.190 -0.452 0.000 0.468 46 G N 5.992 114.910 108.800 0.196 0.000 2.422 46 G HA2 -0.219 4.132 3.960 0.455 0.000 0.218 46 G HA3 -0.219 4.128 3.960 0.369 -0.166 0.218 46 G C -1.492 173.590 174.900 0.302 0.000 1.146 46 G CA 1.362 46.669 45.100 0.344 0.000 0.769 46 G HN -0.077 8.323 8.290 0.166 -0.009 0.547 47 S N -2.301 113.463 115.700 0.105 0.000 2.733 47 S HA 0.410 5.089 4.470 0.036 -0.187 0.294 47 S C -1.530 172.967 174.600 -0.172 0.000 1.149 47 S CA -2.792 55.360 58.200 -0.080 0.000 1.034 47 S CB 0.932 63.876 63.200 -0.428 0.000 1.015 47 S HN -0.857 7.488 8.310 0.058 0.000 0.486 48 A N 7.554 130.300 122.820 -0.124 0.000 2.239 48 A HA 0.017 4.240 4.320 -0.162 0.000 0.209 48 A C 0.605 178.110 177.584 -0.132 0.000 1.171 48 A CA 1.963 53.915 52.037 -0.142 0.000 0.768 48 A CB -0.141 18.780 19.000 -0.132 0.000 0.790 48 A HN 0.835 9.516 8.150 -0.076 -0.576 0.478 49 E N -2.654 117.453 120.200 -0.156 0.000 2.307 49 E HA 0.017 4.301 4.350 -0.110 0.000 0.195 49 E C -0.829 175.625 176.600 -0.243 0.000 0.975 49 E CA 0.449 56.758 56.400 -0.152 0.000 0.878 49 E CB 1.129 30.766 29.700 -0.104 0.000 0.845 49 E HN -0.182 7.987 8.360 -0.165 0.093 0.488 50 S N -1.168 114.270 115.700 -0.437 0.000 2.775 50 S HA 0.230 4.506 4.470 -0.322 0.000 0.277 50 S C -0.658 173.634 174.600 -0.515 0.000 1.156 50 S CA -1.113 56.754 58.200 -0.555 0.000 1.081 50 S CB 1.359 64.024 63.200 -0.893 0.000 1.054 50 S HN -0.488 7.418 8.310 -0.477 0.118 0.482 51 E N 5.163 125.217 120.200 -0.242 0.000 2.274 51 E HA -0.180 4.205 4.350 -0.141 -0.119 0.194 51 E C 1.602 178.177 176.600 -0.042 0.000 0.996 51 E CA 2.128 58.449 56.400 -0.132 0.000 0.840 51 E CB -0.074 29.570 29.700 -0.094 0.000 0.772 51 E HN 0.627 8.870 8.360 -0.195 0.000 0.491 52 E N -2.149 118.049 120.200 -0.003 0.000 2.515 52 E HA -0.167 4.222 4.350 0.065 0.000 0.201 52 E C -0.047 176.720 176.600 0.278 0.000 1.071 52 E CA 1.023 57.492 56.400 0.115 0.000 0.880 52 E CB -0.509 29.266 29.700 0.124 0.000 0.828 52 E HN 0.066 8.351 8.360 -0.067 0.035 0.540 53 Y N -4.147 116.155 120.300 0.003 0.000 2.490 53 Y HA -0.026 4.534 4.550 0.017 0.000 0.281 53 Y C -0.047 175.870 175.900 0.029 0.000 1.174 53 Y CA -1.994 56.117 58.100 0.019 0.000 1.295 53 Y CB -0.656 37.822 38.460 0.031 0.000 1.062 53 Y HN -0.700 7.588 8.280 0.178 0.099 0.522 54 D N 1.328 121.824 120.400 0.160 0.000 2.661 54 D HA -0.334 4.606 4.640 0.097 -0.242 0.244 54 D C 0.177 176.531 176.300 0.090 0.000 1.196 54 D CA 0.828 54.883 54.000 0.091 0.000 0.881 54 D CB -0.770 40.046 40.800 0.026 0.000 1.141 54 D HN -0.476 7.802 8.370 0.133 0.171 0.530 55 Q N 3.333 123.206 119.800 0.121 0.000 2.199 55 Q HA 0.179 4.560 4.340 0.068 0.000 0.232 55 Q C -1.576 174.455 176.000 0.053 0.000 0.969 55 Q CA -1.012 54.847 55.803 0.094 0.000 0.925 55 Q CB 2.281 31.097 28.738 0.130 0.000 1.198 55 Q HN 0.587 8.878 8.270 0.176 0.084 0.494 56 V N 0.716 120.649 119.914 0.031 0.000 2.409 56 V HA 0.432 4.752 4.120 -0.012 -0.207 0.290 56 V C -0.585 175.516 176.094 0.012 0.000 1.017 56 V CA -0.963 61.343 62.300 0.010 0.000 0.841 56 V CB 1.347 33.181 31.823 0.019 0.000 1.003 56 V HN 0.203 8.415 8.190 0.036 0.000 0.426 57 L N 5.812 127.022 121.223 -0.021 0.000 2.102 57 L HA 0.117 4.478 4.340 0.035 0.000 0.202 57 L C 0.239 177.155 176.870 0.077 0.000 1.076 57 L CA 0.371 55.217 54.840 0.010 0.000 0.761 57 L CB 0.308 42.327 42.059 -0.067 0.000 0.921 57 L HN 0.603 8.790 8.230 -0.072 0.000 0.444 58 D N -6.803 113.661 120.400 0.107 0.000 2.653 58 D HA 0.070 4.806 4.640 0.160 0.000 0.258 58 D C -2.509 173.978 176.300 0.312 0.000 1.252 58 D CA 0.021 54.151 54.000 0.217 0.000 0.777 58 D CB 2.644 43.633 40.800 0.315 0.000 1.339 58 D HN -0.708 7.691 8.370 0.049 0.000 0.422 59 S N 0.451 116.323 115.700 0.287 0.000 2.736 59 S HA 0.973 5.994 4.470 0.439 -0.288 0.285 59 S C -1.558 173.145 174.600 0.171 0.000 1.163 59 S CA -1.091 57.275 58.200 0.275 0.000 1.025 59 S CB 2.876 66.168 63.200 0.155 0.000 1.030 59 S HN 0.044 8.487 8.310 0.222 0.000 0.486 60 V N 5.402 125.369 119.914 0.087 0.000 2.427 60 V HA 0.302 4.410 4.120 -0.019 0.000 0.286 60 V C -1.852 174.242 176.094 0.000 0.000 1.034 60 V CA -1.966 60.287 62.300 -0.079 0.000 0.893 60 V CB 2.836 34.401 31.823 -0.430 0.000 0.982 60 V HN 0.652 8.935 8.190 0.154 0.000 0.452 61 L N 8.386 129.613 121.223 0.006 0.000 2.277 61 L HA 0.823 5.570 4.340 0.085 -0.357 0.284 61 L C -0.415 176.485 176.870 0.050 0.000 1.028 61 L CA -1.919 52.950 54.840 0.049 0.000 0.835 61 L CB 0.397 42.480 42.059 0.040 0.000 1.215 61 L HN 0.112 8.337 8.230 -0.008 0.000 0.425 62 V N 5.489 125.464 119.914 0.103 0.000 2.368 62 V HA 0.104 4.280 4.120 0.094 0.000 0.266 62 V C 0.217 176.424 176.094 0.187 0.000 1.045 62 V CA -0.903 61.483 62.300 0.143 0.000 0.899 62 V CB 0.128 32.093 31.823 0.237 0.000 1.006 62 V HN 0.076 8.359 8.190 0.155 0.000 0.470 63 G N 7.763 116.650 108.800 0.145 0.000 2.525 63 G HA2 0.196 4.241 3.960 0.141 0.000 0.276 63 G HA3 0.196 4.218 3.960 0.103 0.000 0.276 63 G C -2.426 172.575 174.900 0.167 0.000 1.388 63 G CA -1.784 43.399 45.100 0.139 0.000 1.050 63 G HN 0.211 8.572 8.290 0.119 0.000 0.520 64 P HA -0.093 4.362 4.420 0.165 0.064 0.270 64 P C -1.655 175.702 177.300 0.095 0.000 1.242 64 P CA 0.222 63.400 63.100 0.131 0.000 0.768 64 P CB -0.276 31.486 31.700 0.103 0.000 0.820 65 V N 0.470 120.441 119.914 0.096 0.000 2.789 65 V HA 0.449 4.593 4.120 0.039 0.000 0.311 65 V C -2.221 173.890 176.094 0.029 0.000 1.073 65 V CA -4.508 57.829 62.300 0.061 0.000 0.921 65 V CB 2.820 34.696 31.823 0.089 0.000 1.009 65 V HN -0.450 7.810 8.190 0.117 0.000 0.426 66 P HA 0.079 4.485 4.420 -0.023 0.000 0.238 66 P C -1.005 176.276 177.300 -0.031 0.000 1.794 66 P CA -0.640 62.448 63.100 -0.020 0.000 1.088 66 P CB -2.072 29.614 31.700 -0.023 0.000 1.923 67 A N 3.294 126.098 122.820 -0.028 0.000 6.484 67 A HA -0.436 3.937 4.320 -0.017 -0.063 0.261 67 A C -0.786 176.786 177.584 -0.021 0.000 2.084 67 A CA 1.147 53.168 52.037 -0.027 0.000 0.721 67 A CB -0.350 18.621 19.000 -0.049 0.000 1.059 67 A HN -0.024 8.069 8.150 -0.027 0.041 0.382 68 G N -2.940 105.853 108.800 -0.012 0.000 3.088 68 G HA2 -0.129 3.814 3.960 -0.027 0.000 0.620 68 G HA3 -0.129 3.787 3.960 -0.073 0.000 0.620 68 G C -2.226 172.706 174.900 0.052 0.000 1.375 68 G CA -0.746 44.344 45.100 -0.018 0.000 1.016 68 G HN 0.141 8.356 8.290 -0.008 0.070 0.590 69 R N 6.555 127.073 120.500 0.030 0.000 2.216 69 R HA 0.249 4.738 4.340 -0.024 -0.164 0.332 69 R C -0.945 175.392 176.300 0.062 0.000 1.056 69 R CA -0.344 55.768 56.100 0.020 0.000 0.901 69 R CB 0.371 30.682 30.300 0.018 0.000 1.039 69 R HN 0.232 8.508 8.270 0.009 0.000 0.456 70 H N 2.947 121.885 119.070 -0.221 0.000 2.967 70 H HA 0.233 4.732 4.556 -0.094 0.000 0.318 70 H C -2.887 172.349 175.328 -0.152 0.000 1.375 70 H CA -1.627 54.318 56.048 -0.172 0.000 1.132 70 H CB 2.794 32.451 29.762 -0.175 0.000 1.848 70 H HN 0.780 8.879 8.280 -0.300 0.000 0.524 71 M N 2.298 121.855 119.600 -0.073 0.000 2.336 71 M HA 0.614 5.210 4.480 -0.100 -0.175 0.342 71 M C -1.918 174.408 176.300 0.043 0.000 1.128 71 M CA -1.290 53.971 55.300 -0.065 0.000 1.016 71 M CB 2.644 35.229 32.600 -0.024 0.000 1.665 71 M HN 0.144 8.477 8.290 0.072 0.000 0.445 72 F N 5.618 125.501 119.950 -0.112 0.000 2.611 72 F HA 0.487 5.005 4.527 -0.015 0.000 0.324 72 F C -3.276 172.489 175.800 -0.059 0.000 1.061 72 F CA -1.898 56.059 58.000 -0.071 0.000 0.954 72 F CB 2.767 41.705 39.000 -0.103 0.000 1.301 72 F HN 1.052 9.203 8.300 -0.079 0.102 0.482 73 V N 1.660 121.495 119.914 -0.131 0.000 2.349 73 V HA 0.172 4.232 4.120 -0.330 -0.138 0.284 73 V C -1.958 174.152 176.094 0.026 0.000 1.014 73 V CA -1.929 60.277 62.300 -0.157 0.000 0.826 73 V CB 1.710 33.516 31.823 -0.029 0.000 1.009 73 V HN 0.029 8.322 8.190 0.172 0.000 0.431 74 F N 9.459 129.306 119.950 -0.171 0.000 2.429 74 F HA 0.140 4.795 4.527 0.214 0.000 0.348 74 F C -1.331 174.550 175.800 0.135 0.000 1.109 74 F CA -0.437 57.615 58.000 0.087 0.000 1.232 74 F CB 1.878 40.945 39.000 0.111 0.000 1.157 74 F HN 0.931 9.049 8.300 -0.132 0.102 0.564 75 Q N 2.879 123.015 119.800 0.560 0.000 2.391 75 Q HA 1.072 5.885 4.340 0.290 -0.299 0.279 75 Q C -1.906 174.298 176.000 0.340 0.000 1.028 75 Q CA -1.743 54.260 55.803 0.332 0.000 0.836 75 Q CB 5.291 34.139 28.738 0.184 0.000 1.414 75 Q HN 0.061 8.745 8.270 0.690 0.000 0.397 76 A N 1.024 124.003 122.820 0.265 0.000 2.513 76 A HA 0.335 4.784 4.320 0.215 0.000 0.296 76 A C -2.693 175.029 177.584 0.230 0.000 1.052 76 A CA -0.491 51.691 52.037 0.241 0.000 0.714 76 A CB 3.451 22.575 19.000 0.206 0.000 1.279 76 A HN 0.270 8.567 8.150 0.245 0.000 0.397 77 D N 3.693 124.178 120.400 0.142 0.000 2.414 77 D HA -0.067 4.594 4.640 0.035 0.000 0.242 77 D C -0.420 175.938 176.300 0.097 0.000 1.129 77 D CA 1.201 55.245 54.000 0.074 0.000 0.885 77 D CB 1.702 42.521 40.800 0.031 0.000 1.198 77 D HN 0.237 8.683 8.370 0.127 0.000 0.437 78 A N 1.678 124.484 122.820 -0.023 0.000 2.536 78 A HA -0.116 4.276 4.320 0.120 0.000 0.234 78 A C -1.623 175.925 177.584 -0.060 0.000 1.076 78 A CA -0.606 51.362 52.037 -0.116 0.000 0.769 78 A CB -0.659 18.005 19.000 -0.562 0.000 1.020 78 A HN 0.225 8.319 8.150 -0.092 0.000 0.508 79 P HA -0.055 4.374 4.420 0.015 0.000 0.286 79 P C -1.368 175.951 177.300 0.032 0.000 1.293 79 P CA -0.673 62.421 63.100 -0.010 0.000 0.770 79 P CB 0.785 32.441 31.700 -0.074 0.000 1.206 80 N N -2.157 116.568 118.700 0.042 0.000 2.411 80 N HA 0.188 4.944 4.740 0.028 0.000 0.259 80 N C 0.369 175.869 175.510 -0.017 0.000 1.103 80 N CA -1.573 51.489 53.050 0.020 0.000 0.954 80 N CB -0.188 38.292 38.487 -0.011 0.000 1.085 80 N HN 0.189 8.593 8.380 0.040 0.000 0.485 81 P HA -0.081 3.885 4.420 -0.757 0.000 0.220 81 P C 0.833 177.674 177.300 -0.766 0.000 1.148 81 P CA 1.835 64.561 63.100 -0.623 0.000 0.803 81 P CB 0.302 31.714 31.700 -0.479 0.000 0.782 82 G N -2.934 105.682 108.800 -0.307 0.000 2.572 82 G HA2 -0.058 3.800 3.960 -0.171 0.000 0.216 82 G HA3 -0.058 3.841 3.960 -0.101 0.000 0.216 82 G C 0.553 175.395 174.900 -0.096 0.000 1.133 82 G CA 0.558 45.556 45.100 -0.170 0.000 0.791 82 G HN -0.099 8.040 8.290 -0.189 0.037 0.538 83 L N -0.934 120.241 121.223 -0.081 0.000 2.240 83 L HA -0.075 4.225 4.340 -0.066 0.000 0.211 83 L C -0.118 176.833 176.870 0.136 0.000 1.106 83 L CA 0.558 55.396 54.840 -0.004 0.000 0.793 83 L CB 0.646 42.720 42.059 0.024 0.000 0.927 83 L HN -0.709 7.278 8.230 -0.111 0.177 0.446 84 I N -1.547 119.076 120.570 0.088 0.000 2.371 84 I HA 0.352 4.907 4.170 0.260 -0.229 0.290 84 I C -1.983 174.280 176.117 0.244 0.000 1.028 84 I CA -2.882 58.541 61.300 0.205 0.000 1.345 84 I CB 0.197 38.344 38.000 0.246 0.000 1.407 84 I HN -1.039 7.099 8.210 -0.070 0.030 0.501 85 P HA 0.289 4.821 4.420 0.185 0.000 0.278 85 P C -0.323 177.062 177.300 0.141 0.000 1.258 85 P CA -1.400 61.805 63.100 0.175 0.000 0.811 85 P CB 1.215 32.989 31.700 0.123 0.000 1.063 86 D N 0.309 120.769 120.400 0.100 0.000 2.126 86 D HA -0.410 4.243 4.640 0.021 0.000 0.190 86 D C 1.597 177.900 176.300 0.005 0.000 1.001 86 D CA 4.863 58.888 54.000 0.040 0.000 0.841 86 D CB -0.234 40.586 40.800 0.033 0.000 0.949 86 D HN 0.380 8.813 8.370 0.105 0.000 0.446 87 A N -4.950 117.877 122.820 0.011 0.000 2.119 87 A HA -0.235 4.076 4.320 -0.015 0.000 0.217 87 A C 0.903 178.478 177.584 -0.015 0.000 1.153 87 A CA 2.430 54.463 52.037 -0.007 0.000 0.692 87 A CB -0.355 18.642 19.000 -0.005 0.000 0.799 87 A HN -0.513 7.830 8.150 0.026 -0.178 0.458 88 D N -1.533 118.868 120.400 0.002 0.000 2.262 88 D HA -0.001 4.627 4.640 -0.020 0.000 0.212 88 D C 1.711 178.013 176.300 0.003 0.000 0.964 88 D CA 1.840 55.842 54.000 0.003 0.000 0.875 88 D CB 0.516 41.333 40.800 0.029 0.000 0.996 88 D HN -0.604 7.637 8.370 0.026 0.144 0.497 89 A N -0.232 122.590 122.820 0.003 0.000 1.872 89 A HA -0.136 4.189 4.320 0.008 0.000 0.214 89 A C 1.379 178.809 177.584 -0.258 0.000 1.187 89 A CA 2.535 54.527 52.037 -0.074 0.000 0.614 89 A CB 0.275 19.216 19.000 -0.099 0.000 0.826 89 A HN -0.069 7.996 8.150 0.023 0.099 0.442 90 V N -6.264 113.500 119.914 -0.250 0.000 2.966 90 V HA 0.344 4.352 4.120 -0.446 -0.156 0.378 90 V C -0.752 175.243 176.094 -0.164 0.000 1.279 90 V CA -1.716 60.400 62.300 -0.306 0.000 1.439 90 V CB -1.388 30.255 31.823 -0.300 0.000 1.451 90 V HN -0.722 7.360 8.190 -0.180 0.000 0.570 91 G N -0.303 108.428 108.800 -0.114 0.000 2.731 91 G HA2 0.305 4.239 3.960 -0.043 0.000 0.309 91 G HA3 0.305 4.423 3.960 -0.039 -0.182 0.309 91 G C -2.282 172.606 174.900 -0.019 0.000 1.273 91 G CA -0.453 44.616 45.100 -0.051 0.000 0.798 91 G HN -0.975 7.174 8.290 -0.128 0.065 0.509 92 V N -2.758 117.163 119.914 0.011 0.000 2.567 92 V HA 0.686 4.957 4.120 0.070 -0.109 0.289 92 V C -0.978 175.079 176.094 -0.062 0.000 1.049 92 V CA -1.587 60.739 62.300 0.045 0.000 0.969 92 V CB 1.569 33.488 31.823 0.160 0.000 0.995 92 V HN 0.285 8.482 8.190 0.011 0.000 0.471 93 T N 4.053 118.518 114.554 -0.149 0.000 2.762 93 T HA 0.367 4.533 4.350 -0.306 0.000 0.301 93 T C -1.830 172.596 174.700 -0.456 0.000 1.299 93 T CA -1.543 60.373 62.100 -0.307 0.000 1.005 93 T CB 3.714 72.395 68.868 -0.312 0.000 1.377 93 T HN -0.187 8.002 8.240 -0.084 0.000 0.504 94 V N 1.304 120.913 119.914 -0.509 0.000 2.789 94 V HA 0.397 4.476 4.120 -0.326 -0.155 0.311 94 V C -2.216 173.679 176.094 -0.331 0.000 1.073 94 V CA -0.603 61.447 62.300 -0.416 0.000 0.921 94 V CB 4.032 35.578 31.823 -0.461 0.000 1.009 94 V HN 0.361 8.244 8.190 -0.511 0.000 0.426 95 V N 6.990 126.837 119.914 -0.112 0.000 2.380 95 V HA 0.779 5.044 4.120 -0.166 -0.245 0.286 95 V C -2.090 174.004 176.094 0.000 0.000 1.015 95 V CA -2.364 59.898 62.300 -0.064 0.000 0.834 95 V CB 2.578 34.450 31.823 0.081 0.000 1.009 95 V HN 0.961 9.046 8.190 0.018 0.117 0.428 96 L N 6.889 128.064 121.223 -0.080 0.000 2.309 96 L HA 1.016 5.710 4.340 -0.029 -0.371 0.282 96 L C -0.656 176.135 176.870 -0.131 0.000 1.036 96 L CA -2.430 52.366 54.840 -0.073 0.000 0.806 96 L CB 1.687 43.711 42.059 -0.058 0.000 1.220 96 L HN 0.646 8.719 8.230 -0.109 0.091 0.429 97 I N 3.642 124.123 120.570 -0.148 0.000 2.310 97 I HA 0.780 5.192 4.170 -0.142 -0.328 0.287 97 I C 0.366 176.449 176.117 -0.056 0.000 1.073 97 I CA -1.212 60.009 61.300 -0.131 0.000 1.216 97 I CB 0.262 38.154 38.000 -0.180 0.000 1.415 97 I HN 0.129 8.231 8.210 -0.107 0.044 0.480 98 T N 6.447 120.956 114.554 -0.075 0.000 2.727 98 T HA 0.561 5.085 4.350 -0.143 -0.260 0.298 98 T C 0.092 174.617 174.700 -0.291 0.000 0.942 98 T CA -1.942 60.074 62.100 -0.141 0.000 0.997 98 T CB -0.182 68.633 68.868 -0.088 0.000 0.917 98 T HN 0.153 8.356 8.240 -0.063 0.000 0.487 99 C N 9.232 128.154 119.300 -0.630 0.000 2.566 99 C HA 0.028 4.190 4.460 -0.777 -0.169 0.393 99 C C -1.355 172.969 174.990 -1.110 0.000 1.309 99 C CA 0.076 58.421 59.018 -1.121 0.000 1.801 99 C CB 0.629 27.210 27.740 -1.933 0.000 2.493 99 C HN 0.286 8.148 8.230 -0.613 0.000 0.575 100 T N 11.749 125.981 114.554 -0.537 0.000 2.912 100 T HA 0.317 4.700 4.350 -0.241 -0.178 0.326 100 T C -1.578 173.101 174.700 -0.036 0.000 1.080 100 T CA -0.084 61.873 62.100 -0.238 0.000 1.000 100 T CB 0.435 69.200 68.868 -0.171 0.000 1.008 100 T HN 0.887 8.714 8.240 -0.461 0.136 0.473 101 Y N 7.731 127.989 120.300 -0.071 0.000 2.331 101 Y HA 0.232 4.731 4.550 -0.085 0.000 0.338 101 Y C -0.155 175.630 175.900 -0.193 0.000 0.976 101 Y CA -0.724 57.282 58.100 -0.157 0.000 1.137 101 Y CB 2.575 40.771 38.460 -0.440 0.000 1.172 101 Y HN 0.561 8.963 8.280 0.203 0.000 0.478 102 R N 5.801 126.017 120.500 -0.472 0.000 3.878 102 R HA -0.413 3.888 4.340 -0.352 -0.172 0.330 102 R C -0.814 175.376 176.300 -0.182 0.000 1.186 102 R CA 0.866 56.766 56.100 -0.334 0.000 0.885 102 R CB -2.279 27.861 30.300 -0.267 0.000 1.377 102 R HN 0.626 8.620 8.270 -0.582 -0.073 0.523 103 G N -5.664 103.042 108.800 -0.158 0.000 2.176 103 G HA2 -0.412 3.480 3.960 -0.113 0.000 0.253 103 G HA3 -0.412 3.482 3.960 -0.111 0.000 0.253 103 G C -0.845 173.982 174.900 -0.122 0.000 0.979 103 G CA -0.069 44.958 45.100 -0.122 0.000 0.641 103 G HN 0.329 8.477 8.290 -0.170 0.039 0.530 104 Q N 0.805 120.531 119.800 -0.123 0.000 2.348 104 Q HA 0.113 4.365 4.340 -0.147 0.000 0.265 104 Q C -1.077 174.858 176.000 -0.107 0.000 0.998 104 Q CA -1.507 54.219 55.803 -0.127 0.000 0.831 104 Q CB 1.476 30.141 28.738 -0.121 0.000 1.251 104 Q HN -0.497 7.499 8.270 -0.125 0.199 0.456 105 E N 4.086 124.178 120.200 -0.180 0.000 2.289 105 E HA 0.104 4.504 4.350 -0.253 -0.202 0.278 105 E C -0.229 176.369 176.600 -0.003 0.000 1.032 105 E CA -0.014 56.267 56.400 -0.198 0.000 0.854 105 E CB 0.721 30.278 29.700 -0.239 0.000 1.046 105 E HN 0.457 8.677 8.360 -0.233 0.000 0.409 106 F N -1.559 118.436 119.950 0.076 0.000 2.746 106 F HA 0.345 5.230 4.527 0.528 -0.042 0.320 106 F C -1.456 174.484 175.800 0.234 0.000 1.097 106 F CA -1.200 56.952 58.000 0.254 0.000 1.195 106 F CB 2.143 41.096 39.000 -0.079 0.000 1.056 106 F HN 0.965 8.740 8.300 -0.697 0.106 0.562 107 I N -0.823 119.668 120.570 -0.133 0.000 2.984 107 I HA 0.277 4.372 4.170 -0.328 -0.122 0.303 107 I C -2.881 173.155 176.117 -0.135 0.000 1.381 107 I CA -1.163 60.007 61.300 -0.216 0.000 0.988 107 I CB 3.965 41.844 38.000 -0.203 0.000 1.307 107 I HN -0.778 7.280 8.210 -0.254 0.000 0.460 108 R N 5.921 126.331 120.500 -0.150 0.000 2.695 108 R HA 0.253 4.635 4.340 -0.048 -0.070 0.288 108 R C -2.366 173.887 176.300 -0.078 0.000 1.344 108 R CA -0.377 55.684 56.100 -0.065 0.000 1.005 108 R CB 2.166 32.479 30.300 0.022 0.000 1.233 108 R HN 0.332 8.404 8.270 -0.222 0.064 0.442 109 V N 7.896 127.781 119.914 -0.048 0.000 2.352 109 V HA 0.076 4.135 4.120 -0.101 0.000 0.253 109 V C -1.537 174.532 176.094 -0.042 0.000 1.083 109 V CA -0.939 61.331 62.300 -0.050 0.000 0.993 109 V CB 1.080 32.940 31.823 0.062 0.000 1.111 109 V HN 0.189 8.254 8.190 -0.037 0.103 0.490 110 G N 9.433 118.188 108.800 -0.075 0.000 3.064 110 G HA2 0.134 4.085 3.960 -0.015 0.000 0.286 110 G HA3 0.134 4.077 3.960 -0.028 0.000 0.286 110 G C -1.351 173.558 174.900 0.015 0.000 0.834 110 G CA -1.001 44.082 45.100 -0.028 0.000 1.856 110 G HN 0.604 8.711 8.290 -0.099 0.123 0.559 111 Y N 5.394 125.767 120.300 0.122 0.000 2.537 111 Y HA -0.107 4.577 4.550 0.223 0.000 0.339 111 Y C -0.640 175.368 175.900 0.181 0.000 1.066 111 Y CA -0.032 58.193 58.100 0.208 0.000 1.357 111 Y CB -0.046 38.604 38.460 0.317 0.000 1.175 111 Y HN -0.237 8.145 8.280 0.246 0.045 0.525 112 Y N 6.529 126.946 120.300 0.195 0.000 2.569 112 Y HA -0.063 4.663 4.550 0.057 -0.141 0.332 112 Y C -0.783 175.209 175.900 0.154 0.000 1.120 112 Y CA 1.414 59.583 58.100 0.114 0.000 1.416 112 Y CB -0.116 38.384 38.460 0.067 0.000 1.210 112 Y HN 0.043 8.635 8.280 0.521 0.000 0.528 113 V N 6.253 126.263 119.914 0.161 0.000 2.333 113 V HA 0.208 4.609 4.120 0.233 -0.142 0.274 113 V C -1.893 174.288 176.094 0.144 0.000 1.028 113 V CA -2.017 60.403 62.300 0.201 0.000 0.851 113 V CB 1.304 33.316 31.823 0.314 0.000 1.000 113 V HN 0.753 8.792 8.190 -0.023 0.137 0.456 114 N N 10.026 128.812 118.700 0.143 0.000 2.420 114 N HA 0.107 5.028 4.740 0.082 -0.132 0.249 114 N C -1.440 174.092 175.510 0.036 0.000 1.033 114 N CA -0.502 52.601 53.050 0.089 0.000 0.944 114 N CB 1.190 39.728 38.487 0.085 0.000 1.113 114 N HN 0.681 9.051 8.380 0.155 0.103 0.502 115 N N 7.789 126.484 118.700 -0.008 0.000 2.462 115 N HA 0.480 5.407 4.740 -0.054 -0.220 0.242 115 N C -1.686 173.700 175.510 -0.206 0.000 1.010 115 N CA 0.035 53.032 53.050 -0.089 0.000 0.939 115 N CB 1.020 39.438 38.487 -0.115 0.000 1.127 115 N HN 0.711 8.984 8.380 -0.009 0.102 0.509 116 E N 3.130 123.208 120.200 -0.203 0.000 2.314 116 E HA 0.385 4.492 4.350 -0.405 0.000 0.272 116 E C -1.156 175.318 176.600 -0.210 0.000 0.884 116 E CA -2.022 54.230 56.400 -0.247 0.000 0.753 116 E CB 4.821 34.462 29.700 -0.098 0.000 1.213 116 E HN 0.338 8.617 8.360 -0.136 0.000 0.432 117 Y N 2.247 122.509 120.300 -0.063 0.000 2.861 117 Y HA -0.073 4.661 4.550 -0.073 -0.228 0.344 117 Y C 2.091 177.970 175.900 -0.035 0.000 1.272 117 Y CA 1.644 59.709 58.100 -0.059 0.000 1.502 117 Y CB 0.028 38.452 38.460 -0.060 0.000 1.333 117 Y HN 0.599 8.630 8.280 -0.415 0.000 0.634 118 T N -2.138 112.520 114.554 0.174 0.000 2.976 118 T HA -0.021 4.499 4.350 0.058 -0.135 0.257 118 T C 0.568 175.308 174.700 0.068 0.000 1.051 118 T CA 0.805 62.956 62.100 0.085 0.000 1.141 118 T CB 0.804 69.714 68.868 0.070 0.000 0.881 118 T HN 0.505 8.893 8.240 0.247 0.000 0.461 119 E N 2.144 122.385 120.200 0.069 0.000 2.289 119 E HA 0.103 4.465 4.350 0.021 0.000 0.278 119 E C 0.504 177.118 176.600 0.023 0.000 1.032 119 E CA -0.374 56.041 56.400 0.025 0.000 0.854 119 E CB 0.767 30.460 29.700 -0.012 0.000 1.046 119 E HN -0.191 8.229 8.360 0.099 0.000 0.409 120 T N 5.399 119.960 114.554 0.013 0.000 2.759 120 T HA -0.435 3.929 4.350 0.023 0.000 0.269 120 T C 1.718 176.419 174.700 0.001 0.000 1.042 120 T CA 5.073 67.180 62.100 0.012 0.000 1.140 120 T CB -0.191 68.680 68.868 0.005 0.000 0.864 120 T HN 0.464 8.710 8.240 0.009 0.000 0.455 121 E N 0.935 121.123 120.200 -0.020 0.000 2.085 121 E HA -0.232 4.101 4.350 -0.027 0.000 0.194 121 E C 1.901 178.467 176.600 -0.057 0.000 0.994 121 E CA 3.035 59.412 56.400 -0.039 0.000 0.801 121 E CB -0.517 29.151 29.700 -0.054 0.000 0.743 121 E HN 0.485 8.812 8.360 -0.021 0.021 0.453 122 L N -3.820 117.352 121.223 -0.084 0.000 2.313 122 L HA -0.120 4.088 4.340 -0.221 0.000 0.214 122 L C 2.381 179.287 176.870 0.059 0.000 1.119 122 L CA 1.944 56.687 54.840 -0.160 0.000 0.809 122 L CB -0.357 41.445 42.059 -0.427 0.000 0.933 122 L HN -0.468 7.597 8.230 -0.067 0.125 0.449 123 R N -1.264 119.287 120.500 0.084 0.000 2.100 123 R HA -0.217 4.207 4.340 0.141 0.000 0.220 123 R C 2.854 179.184 176.300 0.048 0.000 1.091 123 R CA 2.557 58.713 56.100 0.093 0.000 0.986 123 R CB -0.220 30.120 30.300 0.066 0.000 0.888 123 R HN -0.574 7.596 8.270 0.051 0.131 0.444 124 E N -0.638 119.575 120.200 0.022 0.000 2.085 124 E HA -0.233 4.123 4.350 0.011 0.000 0.194 124 E C 0.535 177.140 176.600 0.008 0.000 0.994 124 E CA 2.296 58.701 56.400 0.009 0.000 0.801 124 E CB 0.328 30.026 29.700 -0.004 0.000 0.743 124 E HN 0.176 8.367 8.360 0.016 0.179 0.453 125 N N -4.643 114.059 118.700 0.002 0.000 2.732 125 N HA 0.324 5.071 4.740 0.013 0.000 0.247 125 N C -2.733 172.776 175.510 -0.002 0.000 1.305 125 N CA -2.421 50.629 53.050 0.000 0.000 0.762 125 N CB 0.814 39.293 38.487 -0.013 0.000 1.361 125 N HN -0.423 7.946 8.380 -0.006 0.007 0.545 126 P HA 0.142 4.841 4.420 0.200 -0.159 0.258 126 P C -1.890 175.444 177.300 0.058 0.000 1.187 126 P CA -0.822 62.362 63.100 0.140 0.000 0.767 126 P CB -0.604 31.204 31.700 0.180 0.000 0.770 127 P HA -0.056 4.325 4.420 -0.065 0.000 0.264 127 P C 0.904 178.215 177.300 0.018 0.000 1.183 127 P CA -0.158 62.901 63.100 -0.069 0.000 0.763 127 P CB 0.683 32.261 31.700 -0.203 0.000 0.807 128 V N 1.585 121.500 119.914 0.002 0.000 2.324 128 V HA -0.388 3.743 4.120 0.018 0.000 0.250 128 V C 0.120 176.223 176.094 0.015 0.000 1.060 128 V CA 2.167 64.474 62.300 0.012 0.000 1.042 128 V CB -0.075 31.751 31.823 0.005 0.000 0.650 128 V HN 0.233 8.415 8.190 -0.015 0.000 0.450 129 K N -1.928 118.478 120.400 0.009 0.000 2.172 129 K HA 0.562 5.056 4.320 0.009 -0.169 0.276 129 K C -1.939 174.653 176.600 -0.013 0.000 1.013 129 K CA -3.711 52.580 56.287 0.006 0.000 0.913 129 K CB -0.013 32.498 32.500 0.017 0.000 1.055 129 K HN -0.453 7.793 8.250 -0.001 0.004 0.461 130 P HA 0.080 4.402 4.420 -0.163 0.000 0.271 130 P C -1.268 175.716 177.300 -0.526 0.000 1.233 130 P CA -0.453 62.431 63.100 -0.360 0.000 0.764 130 P CB 0.419 31.733 31.700 -0.642 0.000 0.825 131 D N 4.717 125.001 120.400 -0.193 0.000 2.467 131 D HA 0.224 4.805 4.640 -0.099 0.000 0.220 131 D C 0.313 176.512 176.300 -0.168 0.000 1.103 131 D CA -0.660 53.294 54.000 -0.076 0.000 0.886 131 D CB 1.172 42.036 40.800 0.107 0.000 1.025 131 D HN 0.363 8.873 8.370 0.234 0.000 0.514 132 F N 2.382 122.337 119.950 0.010 0.000 2.451 132 F HA -0.224 4.029 4.527 -0.457 0.000 0.299 132 F C 0.944 176.690 175.800 -0.089 0.000 1.101 132 F CA 2.378 60.265 58.000 -0.188 0.000 1.436 132 F CB -0.342 38.585 39.000 -0.121 0.000 1.074 132 F HN 0.092 8.297 8.300 -0.158 0.000 0.553 133 S N -4.000 111.867 115.700 0.277 0.000 2.470 133 S HA -0.165 4.602 4.470 0.494 0.000 0.225 133 S C 0.578 175.302 174.600 0.206 0.000 1.006 133 S CA 1.717 60.136 58.200 0.365 0.000 0.934 133 S CB -0.101 63.349 63.200 0.417 0.000 0.778 133 S HN 0.048 8.477 8.310 0.300 0.061 0.517 134 K N -1.182 119.323 120.400 0.175 0.000 2.372 134 K HA 0.218 4.627 4.320 0.148 0.000 0.200 134 K C -1.708 175.024 176.600 0.220 0.000 1.022 134 K CA -1.590 54.818 56.287 0.201 0.000 1.125 134 K CB 0.501 33.127 32.500 0.210 0.000 0.855 134 K HN -0.379 7.798 8.250 0.174 0.177 0.524 135 L N 0.230 121.490 121.223 0.061 0.000 2.326 135 L HA 0.203 4.413 4.340 -0.218 0.000 0.278 135 L C -1.922 174.932 176.870 -0.026 0.000 1.092 135 L CA -1.141 53.631 54.840 -0.114 0.000 0.810 135 L CB 1.370 43.237 42.059 -0.320 0.000 1.153 135 L HN -0.933 7.124 8.230 0.051 0.203 0.439 136 Q N 5.226 124.991 119.800 -0.058 0.000 2.330 136 Q HA 0.392 4.860 4.340 0.000 -0.128 0.269 136 Q C -1.234 174.755 176.000 -0.019 0.000 1.022 136 Q CA -1.322 54.470 55.803 -0.018 0.000 0.796 136 Q CB 3.115 31.847 28.738 -0.010 0.000 1.271 136 Q HN 0.287 8.366 8.270 -0.131 0.112 0.450 137 R N 5.817 126.318 120.500 0.001 0.000 2.235 137 R HA 0.141 4.629 4.340 0.065 -0.108 0.338 137 R C -0.733 175.571 176.300 0.007 0.000 1.087 137 R CA -0.812 55.306 56.100 0.031 0.000 0.948 137 R CB 0.131 30.444 30.300 0.022 0.000 1.099 137 R HN 0.975 9.142 8.270 -0.019 0.091 0.483 138 N N 5.453 124.170 118.700 0.029 0.000 2.482 138 N HA 0.100 4.926 4.740 -0.002 -0.087 0.242 138 N C -1.745 173.807 175.510 0.069 0.000 1.100 138 N CA -1.599 51.467 53.050 0.027 0.000 0.946 138 N CB 0.295 38.798 38.487 0.027 0.000 1.227 138 N HN 0.814 9.113 8.380 0.035 0.101 0.508 139 I N 6.683 127.276 120.570 0.038 0.000 2.389 139 I HA -0.089 4.330 4.170 0.176 -0.143 0.295 139 I C -0.126 176.067 176.117 0.127 0.000 1.117 139 I CA -0.806 60.540 61.300 0.078 0.000 1.317 139 I CB -0.702 37.242 38.000 -0.093 0.000 1.431 139 I HN -0.015 8.184 8.210 -0.020 0.000 0.521 140 L N 7.933 129.300 121.223 0.241 0.000 2.699 140 L HA -0.138 4.290 4.340 0.146 0.000 0.283 140 L C 0.424 177.513 176.870 0.366 0.000 1.166 140 L CA 0.421 55.399 54.840 0.231 0.000 1.043 140 L CB -1.846 40.327 42.059 0.190 0.000 1.369 140 L HN 0.985 9.280 8.230 0.274 0.099 0.462 141 A N 4.769 127.767 122.820 0.296 0.000 2.206 141 A HA -0.126 4.822 4.320 1.046 0.000 0.211 141 A C 0.516 178.246 177.584 0.243 0.000 1.158 141 A CA 2.434 54.730 52.037 0.432 0.000 0.761 141 A CB -0.453 18.673 19.000 0.209 0.000 0.801 141 A HN -0.132 8.119 8.150 0.167 0.000 0.473 142 S N -3.742 112.041 115.700 0.140 0.000 2.527 142 S HA -0.109 4.397 4.470 0.060 0.000 0.222 142 S C -0.271 174.341 174.600 0.021 0.000 0.985 142 S CA 1.057 59.295 58.200 0.063 0.000 0.921 142 S CB -0.064 63.154 63.200 0.031 0.000 0.772 142 S HN -0.035 8.301 8.310 0.137 0.056 0.529 143 N N 1.053 119.773 118.700 0.033 0.000 2.687 143 N HA 0.436 5.132 4.740 -0.075 0.000 0.275 143 N C -3.274 172.195 175.510 -0.068 0.000 1.789 143 N CA -1.875 51.143 53.050 -0.053 0.000 0.806 143 N CB 1.455 39.842 38.487 -0.166 0.000 1.256 143 N HN -0.537 7.716 8.380 0.121 0.199 0.500 144 P HA 0.179 4.122 4.420 -0.795 0.000 0.284 144 P C -1.431 175.714 177.300 -0.258 0.000 1.343 144 P CA -0.492 62.290 63.100 -0.530 0.000 0.826 144 P CB -0.402 30.877 31.700 -0.702 0.000 0.956 145 R N 7.245 127.652 120.500 -0.155 0.000 2.893 145 R HA 0.098 4.398 4.340 -0.065 0.000 0.243 145 R C -0.670 175.566 176.300 -0.106 0.000 1.481 145 R CA -1.623 54.435 56.100 -0.070 0.000 1.250 145 R CB -1.167 29.152 30.300 0.032 0.000 1.213 145 R HN 0.433 8.521 8.270 -0.126 0.106 0.609 146 V N 8.901 128.743 119.914 -0.120 0.000 2.387 146 V HA 0.322 4.583 4.120 -0.121 -0.215 0.260 146 V C -0.046 175.962 176.094 -0.143 0.000 1.054 146 V CA -0.213 62.016 62.300 -0.118 0.000 0.967 146 V CB -1.140 30.633 31.823 -0.083 0.000 1.036 146 V HN -0.259 7.840 8.190 -0.113 0.023 0.481 147 T N 11.396 125.824 114.554 -0.210 0.000 2.842 147 T HA 0.282 4.454 4.350 -0.297 0.000 0.308 147 T C -1.913 172.325 174.700 -0.771 0.000 1.041 147 T CA -0.704 61.173 62.100 -0.371 0.000 0.964 147 T CB 0.693 69.401 68.868 -0.266 0.000 0.972 147 T HN 0.875 8.898 8.240 -0.182 0.108 0.460 148 R N 4.756 124.862 120.500 -0.656 0.000 2.664 148 R HA 0.138 4.045 4.340 -0.819 -0.058 0.286 148 R C -1.669 174.290 176.300 -0.568 0.000 0.967 148 R CA -0.901 54.827 56.100 -0.620 0.000 0.933 148 R CB 1.823 32.040 30.300 -0.138 0.000 1.146 148 R HN 0.046 8.071 8.270 -0.408 0.000 0.468 149 F N -1.419 118.653 119.950 0.203 0.000 2.631 149 F HA 0.289 4.968 4.527 0.252 0.000 0.328 149 F C -0.877 175.179 175.800 0.426 0.000 1.067 149 F CA -2.203 55.953 58.000 0.259 0.000 0.969 149 F CB 2.653 41.726 39.000 0.122 0.000 1.332 149 F HN 0.365 8.542 8.300 0.085 0.174 0.490 150 H N 0.404 119.654 119.070 0.299 0.000 2.504 150 H HA 0.300 5.014 4.556 0.263 0.000 0.322 150 H C -0.913 174.508 175.328 0.154 0.000 1.055 150 H CA -0.874 55.307 56.048 0.222 0.000 1.231 150 H CB 0.730 30.589 29.762 0.163 0.000 1.417 150 H HN 0.059 8.660 8.280 0.535 0.000 0.472 151 I N -0.167 120.509 120.570 0.177 0.000 2.846 151 I HA 0.360 4.553 4.170 0.039 0.000 0.307 151 I C -2.031 174.082 176.117 -0.006 0.000 1.053 151 I CA -2.180 59.105 61.300 -0.025 0.000 1.050 151 I CB 3.668 41.521 38.000 -0.245 0.000 1.239 151 I HN 0.039 8.369 8.210 0.199 0.000 0.439 152 N N 0.734 119.441 118.700 0.011 0.000 2.439 152 N HA -0.110 4.859 4.740 0.239 -0.086 0.243 152 N C -0.319 175.262 175.510 0.117 0.000 1.088 152 N CA -0.609 52.510 53.050 0.116 0.000 0.940 152 N CB 0.074 38.614 38.487 0.089 0.000 1.180 152 N HN 0.080 8.456 8.380 -0.007 0.000 0.505 153 W N 1.422 122.741 121.300 0.032 0.000 3.077 153 W HA -0.019 4.912 4.660 0.452 0.000 0.245 153 W C -0.262 176.383 176.519 0.210 0.000 1.316 153 W CA 0.405 57.835 57.345 0.141 0.000 1.537 153 W CB -0.555 28.732 29.460 -0.289 0.000 1.131 153 W HN 0.247 8.839 8.180 0.686 0.000 0.695 154 E N -2.176 118.200 120.200 0.294 0.000 2.469 154 E HA 0.027 4.494 4.350 0.194 0.000 0.246 154 E C -1.072 175.599 176.600 0.118 0.000 0.969 154 E CA -1.427 55.082 56.400 0.183 0.000 0.881 154 E CB 1.767 31.544 29.700 0.128 0.000 1.320 154 E HN -0.432 7.970 8.360 0.263 0.116 0.421 155 D N 0.986 121.433 120.400 0.079 0.000 2.590 155 D HA 0.109 4.776 4.640 0.045 0.000 0.280 155 D C -1.209 175.116 176.300 0.041 0.000 1.197 155 D CA -0.924 53.105 54.000 0.049 0.000 0.967 155 D CB -1.172 39.649 40.800 0.034 0.000 0.987 155 D HN 0.218 8.634 8.370 0.077 0.000 0.508 156 N N 0.000 118.728 118.700 0.046 0.000 1.763 156 N HA 0.000 4.759 4.740 0.031 0.000 0.220 156 N CA 0.000 53.072 53.050 0.037 0.000 0.885 156 N CB 0.000 38.514 38.487 0.044 0.000 1.341 156 N HN 0.000 8.414 8.380 0.056 0.000 0.667