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 2kyy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRSATDLLDE LNAVDESARI EAKRASDMGK SVMETVIAFA NEPGLDGGYL DATA SEQUENCE LLGVDWAIND KGDTVYRPVG LPDPDKVQRD LASQCASMLN VALRPEMQLE DATA SEQUENCE QVGGKTLLVV YVPEADVTHK PIYKKATGLP GGAYRRIGSS DQRCVLEHHH DATA SEQUENCE HHH 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 4.525 4.480 0.075 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.161 55.300 -0.232 0.000 0.988 1 M CB 0.000 32.314 32.600 -0.477 0.000 1.302 2 R N -1.827 118.664 120.500 -0.015 0.000 3.681 2 R HA 0.152 4.429 4.340 -0.106 0.000 0.252 2 R C -2.214 174.035 176.300 -0.085 0.000 1.000 2 R CA 0.132 56.160 56.100 -0.119 0.000 1.056 2 R CB 1.885 31.946 30.300 -0.398 0.000 1.243 2 R HN 0.171 8.429 8.270 -0.021 0.000 0.549 3 S N 3.444 119.093 115.700 -0.085 0.000 2.592 3 S HA 0.128 4.578 4.470 -0.034 0.000 0.271 3 S C 0.965 175.530 174.600 -0.059 0.000 1.326 3 S CA -1.054 57.113 58.200 -0.054 0.000 1.024 3 S CB 2.064 65.237 63.200 -0.045 0.000 0.921 3 S HN 0.030 8.284 8.310 -0.094 0.000 0.527 4 A N 2.608 125.411 122.820 -0.027 0.000 1.972 4 A HA -0.274 4.035 4.320 -0.018 0.000 0.219 4 A C 2.046 179.618 177.584 -0.021 0.000 1.169 4 A CA 2.847 54.875 52.037 -0.015 0.000 0.635 4 A CB -0.474 18.530 19.000 0.008 0.000 0.810 4 A HN 0.703 8.843 8.150 -0.017 0.000 0.446 5 T N -0.063 114.478 114.554 -0.022 0.000 2.777 5 T HA -0.445 3.902 4.350 -0.004 0.000 0.266 5 T C 1.776 176.456 174.700 -0.032 0.000 1.040 5 T CA 4.437 66.527 62.100 -0.017 0.000 1.141 5 T CB -0.519 68.340 68.868 -0.015 0.000 0.868 5 T HN -0.314 7.894 8.240 -0.022 0.019 0.444 6 D N 1.908 122.275 120.400 -0.055 0.000 2.149 6 D HA -0.127 4.478 4.640 -0.058 0.000 0.201 6 D C 2.197 178.435 176.300 -0.105 0.000 0.972 6 D CA 2.845 56.799 54.000 -0.077 0.000 0.835 6 D CB 0.256 40.999 40.800 -0.094 0.000 0.966 6 D HN -0.766 7.571 8.370 -0.057 0.000 0.476 7 L N -0.607 120.540 121.223 -0.126 0.000 2.056 7 L HA -0.324 3.897 4.340 -0.198 0.000 0.207 7 L C 2.246 179.050 176.870 -0.109 0.000 1.078 7 L CA 2.719 57.469 54.840 -0.150 0.000 0.749 7 L CB -0.085 41.890 42.059 -0.141 0.000 0.901 7 L HN -0.183 7.979 8.230 -0.113 0.000 0.433 8 L N -0.803 120.385 121.223 -0.059 0.000 2.017 8 L HA -0.427 3.891 4.340 -0.036 0.000 0.208 8 L C 1.632 178.491 176.870 -0.019 0.000 1.073 8 L CA 3.362 58.190 54.840 -0.021 0.000 0.745 8 L CB -0.434 41.644 42.059 0.031 0.000 0.894 8 L HN -0.091 8.111 8.230 -0.047 0.000 0.432 9 D N -1.902 118.486 120.400 -0.020 0.000 2.123 9 D HA -0.365 4.283 4.640 0.014 0.000 0.196 9 D C 1.953 178.231 176.300 -0.036 0.000 0.992 9 D CA 3.682 57.674 54.000 -0.014 0.000 0.833 9 D CB 0.093 40.881 40.800 -0.019 0.000 0.954 9 D HN -0.479 7.876 8.370 -0.025 0.000 0.455 10 E N -0.186 119.969 120.200 -0.074 0.000 2.106 10 E HA -0.216 4.095 4.350 -0.065 0.000 0.192 10 E C 2.361 178.893 176.600 -0.114 0.000 0.984 10 E CA 2.330 58.677 56.400 -0.089 0.000 0.806 10 E CB -0.348 29.280 29.700 -0.120 0.000 0.750 10 E HN -0.475 7.747 8.360 -0.084 0.088 0.458 11 L N -1.456 119.653 121.223 -0.190 0.000 2.083 11 L HA -0.321 3.808 4.340 -0.352 0.000 0.209 11 L C 2.160 178.914 176.870 -0.193 0.000 1.083 11 L CA 3.182 57.795 54.840 -0.378 0.000 0.752 11 L CB -0.389 41.218 42.059 -0.755 0.000 0.899 11 L HN 0.216 8.338 8.230 -0.180 0.000 0.433 12 N N -3.229 115.468 118.700 -0.005 0.000 2.270 12 N HA -0.203 4.697 4.740 0.267 0.000 0.181 12 N C 1.123 176.670 175.510 0.062 0.000 1.016 12 N CA 2.218 55.347 53.050 0.131 0.000 0.870 12 N CB 0.027 38.588 38.487 0.124 0.000 0.979 12 N HN -0.559 7.800 8.380 -0.035 0.000 0.431 13 A N -0.770 122.058 122.820 0.012 0.000 1.872 13 A HA -0.081 4.248 4.320 0.014 0.000 0.214 13 A C 0.481 178.067 177.584 0.004 0.000 1.187 13 A CA 1.215 53.255 52.037 0.004 0.000 0.614 13 A CB 0.827 19.819 19.000 -0.013 0.000 0.826 13 A HN -0.382 7.658 8.150 -0.011 0.103 0.442 14 V N -3.583 116.323 119.914 -0.012 0.000 2.881 14 V HA -0.031 4.087 4.120 -0.003 0.000 0.303 14 V C -0.579 175.521 176.094 0.010 0.000 1.070 14 V CA -0.395 61.900 62.300 -0.009 0.000 1.074 14 V CB 0.719 32.524 31.823 -0.029 0.000 1.012 14 V HN -0.469 7.701 8.190 -0.033 0.000 0.482 15 D N 1.506 121.912 120.400 0.010 0.000 2.194 15 D HA -0.156 4.499 4.640 0.025 0.000 0.204 15 D C 0.274 176.582 176.300 0.014 0.000 0.964 15 D CA 1.655 55.664 54.000 0.016 0.000 0.846 15 D CB 0.522 41.327 40.800 0.009 0.000 0.962 15 D HN 0.016 8.389 8.370 0.006 0.000 0.490 16 E N -2.024 118.177 120.200 0.002 0.000 2.413 16 E HA 0.092 4.439 4.350 -0.004 0.000 0.277 16 E C -1.319 175.271 176.600 -0.016 0.000 0.958 16 E CA -1.125 55.272 56.400 -0.006 0.000 0.779 16 E CB 2.168 31.863 29.700 -0.007 0.000 1.278 16 E HN -0.550 7.810 8.360 -0.001 0.000 0.456 17 S N 4.662 120.347 115.700 -0.024 0.000 3.716 17 S HA 0.049 4.581 4.470 -0.039 -0.085 0.254 17 S C 0.708 175.337 174.600 0.048 0.000 1.209 17 S CA -0.014 58.180 58.200 -0.010 0.000 1.026 17 S CB -1.112 62.081 63.200 -0.013 0.000 1.625 17 S HN 0.537 8.831 8.310 -0.027 0.000 0.500 18 A N 5.735 128.583 122.820 0.047 0.000 1.835 18 A HA -0.242 4.114 4.320 0.059 0.000 0.215 18 A C -0.111 177.568 177.584 0.157 0.000 1.199 18 A CA 2.946 55.028 52.037 0.075 0.000 0.615 18 A CB 0.045 19.078 19.000 0.055 0.000 0.838 18 A HN -0.053 8.082 8.150 0.020 0.027 0.444 19 R N -7.152 113.444 120.500 0.160 0.000 2.549 19 R HA 0.188 4.838 4.340 0.517 0.000 0.361 19 R C -1.582 174.739 176.300 0.034 0.000 0.969 19 R CA -1.107 55.118 56.100 0.207 0.000 1.158 19 R CB 0.633 31.001 30.300 0.114 0.000 1.456 19 R HN 0.139 8.469 8.270 0.101 0.000 0.540 20 I N -0.384 120.237 120.570 0.086 0.000 2.448 20 I HA 0.661 5.086 4.170 0.036 -0.233 0.281 20 I C -1.922 174.220 176.117 0.042 0.000 1.027 20 I CA -1.366 59.962 61.300 0.047 0.000 1.111 20 I CB 1.657 39.658 38.000 0.001 0.000 1.236 20 I HN -0.573 7.695 8.210 0.096 0.000 0.452 21 E N 7.309 127.568 120.200 0.098 0.000 2.277 21 E HA 0.186 4.550 4.350 0.022 0.000 0.274 21 E C -1.977 174.638 176.600 0.025 0.000 1.022 21 E CA -2.034 54.412 56.400 0.076 0.000 0.853 21 E CB 3.057 32.865 29.700 0.179 0.000 1.086 21 E HN 0.260 8.692 8.360 0.121 0.000 0.397 22 A N 3.774 126.581 122.820 -0.023 0.000 2.318 22 A HA 0.492 4.997 4.320 0.107 -0.120 0.324 22 A C -1.085 176.670 177.584 0.285 0.000 1.170 22 A CA -1.277 50.807 52.037 0.078 0.000 0.810 22 A CB 1.817 20.793 19.000 -0.040 0.000 1.198 22 A HN 0.282 8.385 8.150 -0.078 0.000 0.484 23 K N 2.829 123.465 120.400 0.394 0.000 2.464 23 K HA 0.343 4.993 4.320 0.550 0.000 0.253 23 K C -1.017 175.754 176.600 0.284 0.000 0.933 23 K CA -0.938 55.583 56.287 0.390 0.000 0.801 23 K CB 4.348 36.981 32.500 0.221 0.000 1.271 23 K HN 0.414 8.860 8.250 0.328 0.000 0.430 24 R N 1.099 121.700 120.500 0.167 0.000 2.577 24 R HA 0.187 4.625 4.340 -0.031 -0.116 0.269 24 R C 1.957 178.270 176.300 0.022 0.000 1.084 24 R CA -0.331 55.760 56.100 -0.014 0.000 1.163 24 R CB 0.840 31.034 30.300 -0.177 0.000 1.100 24 R HN 0.426 8.843 8.270 0.244 0.000 0.547 25 A N 2.201 125.017 122.820 -0.007 0.000 1.972 25 A HA -0.186 4.147 4.320 0.022 0.000 0.219 25 A C 2.439 180.026 177.584 0.005 0.000 1.169 25 A CA 2.857 54.897 52.037 0.005 0.000 0.635 25 A CB -0.569 18.427 19.000 -0.007 0.000 0.810 25 A HN 0.674 8.804 8.150 -0.033 0.000 0.446 26 S N -4.890 110.805 115.700 -0.008 0.000 2.447 26 S HA -0.198 4.271 4.470 -0.001 0.000 0.233 26 S C 0.856 175.468 174.600 0.020 0.000 1.006 26 S CA 1.078 59.277 58.200 -0.002 0.000 0.957 26 S CB -0.286 62.903 63.200 -0.018 0.000 0.773 26 S HN -0.085 8.208 8.310 -0.029 0.000 0.507 27 D N -0.770 119.653 120.400 0.039 0.000 2.378 27 D HA -0.112 4.566 4.640 0.063 0.000 0.222 27 D C -0.314 176.020 176.300 0.057 0.000 0.980 27 D CA 0.958 54.997 54.000 0.065 0.000 0.907 27 D CB 0.539 41.405 40.800 0.110 0.000 0.899 27 D HN -0.619 7.619 8.370 0.034 0.153 0.527 28 M N -0.930 118.696 119.600 0.044 0.000 2.390 28 M HA -0.227 4.281 4.480 0.046 0.000 0.353 28 M C -0.150 176.170 176.300 0.034 0.000 1.623 28 M CA 1.351 56.675 55.300 0.039 0.000 1.065 28 M CB -0.778 31.840 32.600 0.029 0.000 2.025 28 M HN -0.966 7.257 8.290 0.037 0.089 0.461 29 G N 2.826 111.647 108.800 0.035 0.000 2.247 29 G HA2 -0.087 3.889 3.960 0.026 0.000 0.229 29 G HA3 -0.087 3.890 3.960 0.027 0.000 0.229 29 G C -0.425 174.494 174.900 0.032 0.000 1.345 29 G CA -0.289 44.828 45.100 0.030 0.000 1.100 29 G HN 0.006 8.320 8.290 0.040 0.000 0.473 30 K N 1.615 122.032 120.400 0.028 0.000 2.209 30 K HA -0.296 4.039 4.320 0.024 0.000 0.204 30 K C 1.676 178.294 176.600 0.031 0.000 1.048 30 K CA 2.037 58.339 56.287 0.026 0.000 0.940 30 K CB -0.685 31.828 32.500 0.022 0.000 0.729 30 K HN 0.341 8.606 8.250 0.025 0.000 0.451 31 S N -0.531 115.191 115.700 0.037 0.000 2.383 31 S HA -0.248 4.246 4.470 0.039 0.000 0.229 31 S C 1.698 176.332 174.600 0.056 0.000 1.030 31 S CA 3.284 61.512 58.200 0.047 0.000 1.002 31 S CB -0.929 62.305 63.200 0.057 0.000 0.829 31 S HN 0.191 8.495 8.310 0.037 0.028 0.467 32 V N 1.535 121.485 119.914 0.060 0.000 2.379 32 V HA -0.385 3.786 4.120 0.086 0.000 0.245 32 V C 1.890 178.020 176.094 0.060 0.000 1.044 32 V CA 3.926 66.268 62.300 0.070 0.000 1.036 32 V CB -0.135 31.729 31.823 0.069 0.000 0.664 32 V HN -0.725 7.497 8.190 0.055 0.000 0.453 33 M N -1.546 118.080 119.600 0.043 0.000 2.132 33 M HA -0.259 4.245 4.480 0.039 0.000 0.263 33 M C 2.464 178.777 176.300 0.023 0.000 1.065 33 M CA 1.789 57.109 55.300 0.033 0.000 1.122 33 M CB -1.471 31.143 32.600 0.024 0.000 1.365 33 M HN -0.742 7.472 8.290 0.040 0.100 0.411 34 E N -2.277 117.931 120.200 0.014 0.000 2.150 34 E HA -0.286 4.061 4.350 -0.005 0.000 0.193 34 E C 2.615 179.196 176.600 -0.033 0.000 0.985 34 E CA 2.515 58.912 56.400 -0.005 0.000 0.814 34 E CB -1.076 28.621 29.700 -0.005 0.000 0.752 34 E HN -0.064 8.308 8.360 0.020 0.000 0.466 35 T N 1.034 115.578 114.554 -0.016 0.000 2.821 35 T HA -0.250 4.011 4.350 -0.150 0.000 0.267 35 T C 1.564 176.253 174.700 -0.019 0.000 1.046 35 T CA 3.848 65.918 62.100 -0.050 0.000 1.139 35 T CB -0.464 68.433 68.868 0.049 0.000 0.871 35 T HN -0.718 7.513 8.240 0.014 0.017 0.454 36 V N 1.658 121.622 119.914 0.083 0.000 2.343 36 V HA -0.425 3.869 4.120 0.289 0.000 0.247 36 V C 1.554 177.689 176.094 0.069 0.000 1.051 36 V CA 4.220 66.602 62.300 0.138 0.000 1.036 36 V CB -0.522 31.350 31.823 0.083 0.000 0.654 36 V HN -0.647 7.498 8.190 0.067 0.085 0.451 37 I N -1.264 119.309 120.570 0.006 0.000 2.286 37 I HA -0.579 3.594 4.170 0.005 0.000 0.248 37 I C 1.423 177.507 176.117 -0.056 0.000 1.115 37 I CA 3.949 65.241 61.300 -0.013 0.000 1.392 37 I CB -0.755 37.238 38.000 -0.013 0.000 1.065 37 I HN -0.485 7.726 8.210 0.003 0.000 0.418 38 A N -2.034 120.692 122.820 -0.158 0.000 2.121 38 A HA -0.224 3.989 4.320 -0.179 0.000 0.218 38 A C 0.526 177.877 177.584 -0.388 0.000 1.154 38 A CA 2.388 54.248 52.037 -0.294 0.000 0.679 38 A CB -0.766 17.979 19.000 -0.425 0.000 0.795 38 A HN -0.413 7.514 8.150 -0.157 0.129 0.458 39 F N -3.263 116.675 119.950 -0.020 0.000 2.582 39 F HA -0.024 4.488 4.527 -0.025 0.000 0.290 39 F C 1.879 177.651 175.800 -0.046 0.000 1.115 39 F CA 1.079 59.055 58.000 -0.039 0.000 1.445 39 F CB 0.212 39.168 39.000 -0.073 0.000 1.126 39 F HN -0.757 7.328 8.300 -0.130 0.137 0.574 40 A N 0.888 123.771 122.820 0.105 0.000 1.969 40 A HA -0.209 4.136 4.320 0.041 0.000 0.218 40 A C 0.698 178.304 177.584 0.036 0.000 1.169 40 A CA 2.586 54.654 52.037 0.051 0.000 0.635 40 A CB -0.430 18.589 19.000 0.031 0.000 0.810 40 A HN -0.116 7.996 8.150 0.088 0.091 0.445 41 N N -5.331 113.386 118.700 0.028 0.000 2.515 41 N HA -0.123 4.633 4.740 0.028 0.000 0.185 41 N C -0.005 175.521 175.510 0.027 0.000 1.109 41 N CA 0.198 53.262 53.050 0.024 0.000 0.903 41 N CB 0.451 38.947 38.487 0.015 0.000 0.969 41 N HN -0.489 7.902 8.380 0.018 0.000 0.450 42 E N 1.501 121.725 120.200 0.040 0.000 2.180 42 E HA 0.327 4.702 4.350 0.041 0.000 0.283 42 E C -1.919 174.697 176.600 0.028 0.000 1.061 42 E CA -2.829 53.599 56.400 0.047 0.000 0.861 42 E CB -0.087 29.667 29.700 0.089 0.000 1.056 42 E HN -0.679 7.530 8.360 0.050 0.182 0.407 43 P HA -0.048 4.602 4.420 0.000 -0.230 0.275 43 P C 0.124 177.419 177.300 -0.008 0.000 1.276 43 P CA -0.436 62.661 63.100 -0.004 0.000 0.782 43 P CB -0.573 31.117 31.700 -0.017 0.000 0.851 44 G N 5.075 113.874 108.800 -0.002 0.000 2.132 44 G HA2 -0.352 3.661 3.960 -0.001 0.000 0.234 44 G HA3 -0.352 3.603 3.960 -0.008 0.000 0.234 44 G C -0.346 174.559 174.900 0.008 0.000 0.989 44 G CA 0.335 45.434 45.100 -0.002 0.000 0.676 44 G HN 0.138 8.883 8.290 -0.000 -0.455 0.522 45 L N -0.189 121.044 121.223 0.017 0.000 2.965 45 L HA 0.328 4.686 4.340 0.031 0.000 0.254 45 L C -0.638 176.221 176.870 -0.018 0.000 1.220 45 L CA -0.804 54.055 54.840 0.031 0.000 1.023 45 L CB -0.476 41.638 42.059 0.092 0.000 1.355 45 L HN -0.582 7.659 8.230 0.018 0.000 0.545 46 D N -0.756 119.619 120.400 -0.042 0.000 2.662 46 D HA -0.313 4.300 4.640 -0.159 -0.068 0.233 46 D C 0.918 177.122 176.300 -0.159 0.000 1.129 46 D CA 0.792 54.726 54.000 -0.110 0.000 0.851 46 D CB -0.141 40.624 40.800 -0.058 0.000 1.152 46 D HN -0.613 7.685 8.370 -0.020 0.060 0.507 47 G N 2.149 110.711 108.800 -0.397 0.000 2.580 47 G HA2 -0.294 3.096 3.960 -0.949 0.000 0.204 47 G HA3 -0.294 3.594 3.960 -0.120 0.000 0.204 47 G C -0.996 173.547 174.900 -0.595 0.000 1.107 47 G CA -0.254 44.553 45.100 -0.488 0.000 0.881 47 G HN -0.240 7.744 8.290 -0.511 0.000 0.497 48 G N -1.002 107.317 108.800 -0.801 0.000 2.356 48 G HA2 0.415 4.048 3.960 -0.707 0.000 0.322 48 G HA3 0.415 3.542 3.960 -1.388 0.000 0.322 48 G C -2.183 172.116 174.900 -1.003 0.000 1.125 48 G CA -1.197 43.307 45.100 -0.994 0.000 0.885 48 G HN -0.334 7.481 8.290 -0.793 0.000 0.467 49 Y N 2.483 122.482 120.300 -0.501 0.000 2.335 49 Y HA 0.598 5.256 4.550 -0.148 -0.197 0.338 49 Y C -1.128 174.673 175.900 -0.166 0.000 0.977 49 Y CA -1.515 56.453 58.100 -0.220 0.000 1.114 49 Y CB 2.818 41.221 38.460 -0.095 0.000 1.182 49 Y HN 0.215 8.269 8.280 -0.376 0.000 0.463 50 L N 2.359 123.616 121.223 0.056 0.000 2.298 50 L HA 0.333 4.896 4.340 0.116 -0.154 0.284 50 L C -1.619 175.321 176.870 0.116 0.000 1.013 50 L CA -0.681 54.222 54.840 0.104 0.000 0.824 50 L CB 1.340 43.471 42.059 0.119 0.000 1.221 50 L HN 0.533 8.782 8.230 0.032 0.000 0.418 51 L N 5.971 127.259 121.223 0.109 0.000 2.264 51 L HA 0.627 5.207 4.340 0.100 -0.179 0.287 51 L C -2.228 174.715 176.870 0.122 0.000 1.039 51 L CA -1.627 53.273 54.840 0.101 0.000 0.829 51 L CB 1.784 43.883 42.059 0.068 0.000 1.211 51 L HN 0.602 8.892 8.230 0.100 0.000 0.427 52 L N 6.317 127.603 121.223 0.106 0.000 2.289 52 L HA 0.510 5.108 4.340 0.128 -0.181 0.285 52 L C 0.460 177.380 176.870 0.084 0.000 1.049 52 L CA -1.158 53.743 54.840 0.102 0.000 0.804 52 L CB 0.721 42.829 42.059 0.082 0.000 1.195 52 L HN 0.204 8.490 8.230 0.094 0.000 0.428 53 G N 2.407 111.256 108.800 0.080 0.000 2.145 53 G HA2 -0.356 3.709 3.960 0.029 0.000 0.176 53 G HA3 -0.356 3.630 3.960 0.044 0.000 0.176 53 G C -1.591 173.350 174.900 0.068 0.000 1.013 53 G CA 0.056 45.188 45.100 0.052 0.000 0.689 53 G HN 0.419 8.765 8.290 0.093 0.000 0.506 54 V N -0.039 119.946 119.914 0.118 0.000 2.513 54 V HA 0.499 4.711 4.120 0.152 0.000 0.299 54 V C -1.939 174.191 176.094 0.059 0.000 1.035 54 V CA -0.448 61.967 62.300 0.192 0.000 0.889 54 V CB 1.941 33.995 31.823 0.386 0.000 0.988 54 V HN -0.438 7.837 8.190 0.142 0.000 0.440 55 D N 4.694 125.101 120.400 0.012 0.000 2.414 55 D HA 0.325 4.515 4.640 -0.750 0.000 0.241 55 D C -2.278 174.024 176.300 0.005 0.000 1.008 55 D CA -1.642 52.192 54.000 -0.277 0.000 1.001 55 D CB 4.318 44.989 40.800 -0.216 0.000 1.277 55 D HN 0.242 8.671 8.370 0.097 0.000 0.538 56 W N -2.518 118.758 121.300 -0.040 0.000 3.256 56 W HA 0.862 5.625 4.660 -0.156 -0.196 0.324 56 W C -1.873 174.567 176.519 -0.132 0.000 1.196 56 W CA -1.920 55.327 57.345 -0.163 0.000 1.206 56 W CB 2.502 31.723 29.460 -0.398 0.000 1.385 56 W HN -0.022 7.713 8.180 -0.742 0.000 0.522 57 A N 2.489 125.346 122.820 0.062 0.000 2.342 57 A HA 0.520 4.843 4.320 0.005 0.000 0.323 57 A C -1.564 176.033 177.584 0.020 0.000 1.125 57 A CA -1.573 50.475 52.037 0.019 0.000 0.785 57 A CB 2.857 21.857 19.000 0.000 0.000 1.221 57 A HN 0.477 8.655 8.150 0.047 0.000 0.463 58 I N 2.366 122.950 120.570 0.023 0.000 2.304 58 I HA 0.660 5.124 4.170 0.005 -0.291 0.291 58 I C 0.179 176.299 176.117 0.005 0.000 1.018 58 I CA -2.275 59.034 61.300 0.016 0.000 1.260 58 I CB -0.782 37.235 38.000 0.029 0.000 1.390 58 I HN 0.250 8.472 8.210 0.021 0.000 0.475 59 N N 8.136 126.836 118.700 0.000 0.000 2.347 59 N HA 0.025 4.766 4.740 0.001 0.000 0.253 59 N C 0.886 176.397 175.510 0.001 0.000 1.274 59 N CA -0.434 52.616 53.050 0.000 0.000 0.941 59 N CB 0.829 39.316 38.487 -0.000 0.000 1.200 59 N HN 0.043 8.421 8.380 -0.004 0.000 0.514 60 D N 0.872 121.273 120.400 0.001 0.000 2.264 60 D HA -0.158 4.483 4.640 0.002 0.000 0.208 60 D C 0.588 176.889 176.300 0.002 0.000 0.966 60 D CA 2.298 56.299 54.000 0.002 0.000 0.864 60 D CB -0.336 40.465 40.800 0.001 0.000 0.933 60 D HN 0.248 8.619 8.370 0.001 0.000 0.499 61 K N -2.174 118.226 120.400 0.001 0.000 2.439 61 K HA -0.126 4.195 4.320 0.001 0.000 0.197 61 K C 0.313 176.913 176.600 -0.000 0.000 1.041 61 K CA 0.001 56.288 56.287 0.001 0.000 0.970 61 K CB -0.074 32.427 32.500 0.001 0.000 0.773 61 K HN -0.101 8.117 8.250 0.001 0.033 0.479 62 G N 0.182 108.982 108.800 -0.000 0.000 2.204 62 G HA2 -0.384 3.577 3.960 0.002 0.000 0.244 62 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.244 62 G C -1.496 173.400 174.900 -0.008 0.000 1.062 62 G CA -0.213 44.886 45.100 -0.001 0.000 0.798 62 G HN -0.340 7.757 8.290 0.001 0.194 0.496 63 D N -1.474 118.921 120.400 -0.010 0.000 2.175 63 D HA 0.185 4.814 4.640 -0.019 0.000 0.248 63 D C -1.014 175.262 176.300 -0.040 0.000 1.047 63 D CA -1.108 52.881 54.000 -0.018 0.000 0.883 63 D CB 2.153 42.948 40.800 -0.008 0.000 1.180 63 D HN -0.685 7.681 8.370 -0.006 0.000 0.438 64 T N 5.583 120.088 114.554 -0.082 0.000 2.801 64 T HA 0.253 4.646 4.350 -0.142 -0.128 0.306 64 T C -0.568 173.977 174.700 -0.260 0.000 1.020 64 T CA -0.027 61.952 62.100 -0.202 0.000 0.948 64 T CB 0.282 68.949 68.868 -0.335 0.000 0.962 64 T HN 0.162 8.366 8.240 -0.061 0.000 0.465 65 V N 8.535 128.342 119.914 -0.178 0.000 2.370 65 V HA 0.021 4.132 4.120 -0.014 0.000 0.279 65 V C -1.477 174.571 176.094 -0.077 0.000 1.029 65 V CA -0.658 61.596 62.300 -0.077 0.000 0.870 65 V CB 1.209 33.032 31.823 -0.000 0.000 0.984 65 V HN 0.415 8.536 8.190 -0.115 0.000 0.451 66 Y N 8.523 128.900 120.300 0.128 0.000 2.383 66 Y HA 0.200 5.085 4.550 0.302 -0.154 0.344 66 Y C -0.342 175.634 175.900 0.125 0.000 0.986 66 Y CA -0.068 58.141 58.100 0.181 0.000 1.175 66 Y CB 0.578 39.121 38.460 0.138 0.000 1.152 66 Y HN 0.101 8.850 8.280 0.272 -0.305 0.511 67 R N 4.423 125.066 120.500 0.237 0.000 2.803 67 R HA 0.540 4.954 4.340 0.124 0.000 0.276 67 R C -2.805 173.566 176.300 0.118 0.000 0.978 67 R CA -3.514 52.667 56.100 0.135 0.000 0.939 67 R CB 2.242 32.586 30.300 0.074 0.000 1.179 67 R HN 0.611 9.038 8.270 0.261 0.000 0.472 68 P HA 0.203 4.667 4.420 0.073 0.000 0.284 68 P C -0.924 176.393 177.300 0.028 0.000 1.253 68 P CA -0.255 62.879 63.100 0.057 0.000 0.800 68 P CB 0.974 32.700 31.700 0.043 0.000 0.961 69 V N -4.407 115.517 119.914 0.018 0.000 3.294 69 V HA 0.483 4.599 4.120 -0.006 0.000 0.255 69 V C -0.056 176.036 176.094 -0.003 0.000 1.528 69 V CA -0.759 61.538 62.300 -0.005 0.000 1.086 69 V CB 1.860 33.665 31.823 -0.031 0.000 0.906 69 V HN -0.180 8.028 8.190 0.030 0.000 0.433 70 G N 0.653 109.458 108.800 0.008 0.000 2.760 70 G HA2 -0.355 3.726 3.960 0.017 0.000 0.246 70 G HA3 -0.355 3.607 3.960 0.004 0.000 0.246 70 G C -1.451 173.452 174.900 0.004 0.000 1.359 70 G CA -0.372 44.733 45.100 0.008 0.000 0.861 70 G HN -0.474 7.827 8.290 0.018 0.000 0.541 71 L N -0.396 120.830 121.223 0.005 0.000 2.322 71 L HA 0.215 4.557 4.340 0.003 0.000 0.279 71 L C -0.543 176.324 176.870 -0.004 0.000 1.036 71 L CA -2.669 52.173 54.840 0.003 0.000 0.807 71 L CB 0.268 42.333 42.059 0.009 0.000 1.226 71 L HN -0.095 8.138 8.230 0.005 0.000 0.433 72 P HA -0.047 4.366 4.420 -0.012 0.000 0.220 72 P C -0.594 176.700 177.300 -0.010 0.000 1.148 72 P CA 0.866 63.960 63.100 -0.010 0.000 0.803 72 P CB 0.649 32.342 31.700 -0.010 0.000 0.782 73 D N -3.217 117.178 120.400 -0.007 0.000 2.323 73 D HA 0.349 4.981 4.640 -0.013 0.000 0.242 73 D C -1.990 174.306 176.300 -0.006 0.000 1.347 73 D CA -2.456 51.538 54.000 -0.009 0.000 0.988 73 D CB 1.906 42.699 40.800 -0.011 0.000 1.314 73 D HN -0.436 7.913 8.370 -0.004 0.019 0.564 74 P HA -0.249 4.172 4.420 0.002 0.000 0.214 74 P C 0.791 178.089 177.300 -0.003 0.000 1.163 74 P CA 2.092 65.190 63.100 -0.004 0.000 0.889 74 P CB 0.633 32.327 31.700 -0.010 0.000 0.790 75 D N -2.687 117.706 120.400 -0.012 0.000 2.084 75 D HA -0.294 4.341 4.640 -0.008 0.000 0.194 75 D C 1.800 178.099 176.300 -0.002 0.000 0.990 75 D CA 3.158 57.150 54.000 -0.013 0.000 0.826 75 D CB -0.024 40.756 40.800 -0.034 0.000 0.971 75 D HN -0.043 8.316 8.370 -0.018 0.000 0.453 76 K N -0.535 119.862 120.400 -0.005 0.000 2.103 76 K HA -0.292 4.028 4.320 0.001 0.000 0.207 76 K C 2.388 178.994 176.600 0.010 0.000 1.048 76 K CA 3.023 59.310 56.287 0.000 0.000 0.930 76 K CB -0.012 32.485 32.500 -0.004 0.000 0.716 76 K HN -0.660 7.844 8.250 -0.011 -0.260 0.444 77 V N -1.299 118.622 119.914 0.012 0.000 2.343 77 V HA -0.435 3.697 4.120 0.020 0.000 0.247 77 V C 1.750 177.860 176.094 0.028 0.000 1.051 77 V CA 4.743 67.055 62.300 0.020 0.000 1.036 77 V CB -0.681 31.155 31.823 0.022 0.000 0.654 77 V HN -0.434 7.761 8.190 0.008 0.000 0.451 78 Q N -1.134 118.684 119.800 0.029 0.000 2.167 78 Q HA -0.287 4.079 4.340 0.043 0.000 0.202 78 Q C 2.569 178.593 176.000 0.040 0.000 0.970 78 Q CA 3.083 58.908 55.803 0.038 0.000 0.855 78 Q CB -0.198 28.563 28.738 0.039 0.000 0.911 78 Q HN -0.528 7.756 8.270 0.023 0.000 0.438 79 R N -1.271 119.249 120.500 0.033 0.000 2.057 79 R HA -0.260 4.107 4.340 0.045 0.000 0.229 79 R C 2.512 178.830 176.300 0.030 0.000 1.136 79 R CA 2.452 58.572 56.100 0.035 0.000 0.952 79 R CB -0.602 29.715 30.300 0.027 0.000 0.848 79 R HN -0.379 7.785 8.270 0.026 0.122 0.430 80 D N -0.417 119.998 120.400 0.024 0.000 2.123 80 D HA -0.239 4.413 4.640 0.020 0.000 0.196 80 D C 2.186 178.501 176.300 0.024 0.000 0.992 80 D CA 3.792 57.805 54.000 0.022 0.000 0.833 80 D CB -0.030 40.782 40.800 0.019 0.000 0.954 80 D HN -0.001 8.382 8.370 0.022 0.000 0.455 81 L N -0.662 120.579 121.223 0.029 0.000 2.141 81 L HA -0.242 4.116 4.340 0.029 0.000 0.209 81 L C 1.286 178.173 176.870 0.028 0.000 1.094 81 L CA 2.566 57.425 54.840 0.031 0.000 0.763 81 L CB -0.461 41.621 42.059 0.039 0.000 0.908 81 L HN -0.369 7.879 8.230 0.030 0.000 0.437 82 A N -1.488 121.350 122.820 0.030 0.000 1.902 82 A HA -0.374 3.961 4.320 0.025 0.000 0.217 82 A C 1.872 179.466 177.584 0.018 0.000 1.181 82 A CA 3.014 55.067 52.037 0.027 0.000 0.623 82 A CB -0.883 18.139 19.000 0.036 0.000 0.818 82 A HN -0.535 7.636 8.150 0.034 0.000 0.443 83 S N -1.828 113.884 115.700 0.019 0.000 2.356 83 S HA -0.403 4.074 4.470 0.012 0.000 0.223 83 S C 2.300 176.905 174.600 0.009 0.000 1.032 83 S CA 3.317 61.525 58.200 0.014 0.000 1.005 83 S CB -0.026 63.183 63.200 0.016 0.000 0.867 83 S HN -0.535 7.716 8.310 0.023 0.072 0.449 84 Q N 1.289 121.096 119.800 0.012 0.000 2.045 84 Q HA -0.306 4.039 4.340 0.008 0.000 0.206 84 Q C 2.313 178.314 176.000 0.003 0.000 0.991 84 Q CA 3.346 59.155 55.803 0.010 0.000 0.851 84 Q CB -0.256 28.492 28.738 0.017 0.000 0.911 84 Q HN 0.151 8.430 8.270 0.016 0.000 0.418 85 C N -1.973 117.329 119.300 0.003 0.000 2.456 85 C HA -0.169 4.287 4.460 -0.007 0.000 0.279 85 C C 1.509 176.487 174.990 -0.020 0.000 1.427 85 C CA 1.428 60.442 59.018 -0.006 0.000 1.778 85 C CB -1.541 26.200 27.740 0.001 0.000 1.842 85 C HN -0.274 7.961 8.230 0.009 0.000 0.531 86 A N -0.849 121.961 122.820 -0.017 0.000 1.943 86 A HA -0.040 4.257 4.320 -0.038 0.000 0.213 86 A C 0.756 178.324 177.584 -0.028 0.000 1.181 86 A CA 2.460 54.481 52.037 -0.026 0.000 0.653 86 A CB -0.349 18.642 19.000 -0.016 0.000 0.833 86 A HN -0.549 7.561 8.150 -0.007 0.035 0.451 87 S N -2.966 112.724 115.700 -0.017 0.000 2.441 87 S HA -0.092 4.368 4.470 -0.017 0.000 0.224 87 S C 2.078 176.667 174.600 -0.018 0.000 1.043 87 S CA 2.247 60.438 58.200 -0.015 0.000 0.948 87 S CB 0.809 64.006 63.200 -0.004 0.000 0.810 87 S HN -0.436 7.867 8.310 -0.011 0.000 0.504 88 M N 1.362 120.952 119.600 -0.016 0.000 2.132 88 M HA -0.265 4.211 4.480 -0.007 0.000 0.263 88 M C 0.041 176.319 176.300 -0.037 0.000 1.065 88 M CA 4.052 59.343 55.300 -0.015 0.000 1.122 88 M CB 0.589 33.185 32.600 -0.005 0.000 1.365 88 M HN -0.277 8.005 8.290 -0.013 0.000 0.411 89 L N -4.214 116.974 121.223 -0.058 0.000 2.418 89 L HA -0.029 4.240 4.340 -0.118 0.000 0.265 89 L C 1.235 178.010 176.870 -0.159 0.000 1.143 89 L CA -0.619 54.156 54.840 -0.108 0.000 0.809 89 L CB 0.507 42.513 42.059 -0.089 0.000 1.124 89 L HN -0.620 7.582 8.230 -0.046 0.000 0.456 90 N N 1.312 119.828 118.700 -0.307 0.000 2.205 90 N HA -0.327 4.265 4.740 -0.248 0.000 0.186 90 N C 0.095 175.492 175.510 -0.188 0.000 1.015 90 N CA 2.374 55.209 53.050 -0.357 0.000 0.862 90 N CB 0.121 38.080 38.487 -0.881 0.000 0.986 90 N HN -0.192 7.948 8.380 -0.400 0.000 0.429 91 V N -7.143 112.678 119.914 -0.156 0.000 3.019 91 V HA 0.308 4.382 4.120 -0.076 0.000 0.317 91 V C -1.211 174.824 176.094 -0.099 0.000 1.094 91 V CA -3.096 59.144 62.300 -0.099 0.000 1.000 91 V CB 2.748 34.525 31.823 -0.077 0.000 1.060 91 V HN -0.835 7.226 8.190 -0.186 0.017 0.443 92 A N 1.979 124.741 122.820 -0.096 0.000 2.457 92 A HA 0.043 4.457 4.320 -0.064 -0.132 0.298 92 A C -0.909 176.613 177.584 -0.103 0.000 1.288 92 A CA -0.184 51.804 52.037 -0.082 0.000 0.956 92 A CB -0.619 18.342 19.000 -0.065 0.000 1.135 92 A HN 0.204 8.298 8.150 -0.094 0.000 0.535 93 L N 4.485 125.661 121.223 -0.079 0.000 2.275 93 L HA 0.141 4.422 4.340 -0.098 0.000 0.288 93 L C -1.475 175.370 176.870 -0.042 0.000 1.046 93 L CA -0.828 53.970 54.840 -0.071 0.000 0.805 93 L CB 1.885 43.911 42.059 -0.054 0.000 1.193 93 L HN -0.540 7.651 8.230 -0.064 0.000 0.426 94 R N 6.121 126.598 120.500 -0.038 0.000 2.204 94 R HA 0.318 4.656 4.340 -0.002 0.000 0.341 94 R C -1.909 174.390 176.300 -0.002 0.000 1.035 94 R CA -2.985 53.109 56.100 -0.010 0.000 0.887 94 R CB 0.624 30.922 30.300 -0.003 0.000 1.114 94 R HN 0.220 8.458 8.270 -0.053 0.000 0.473 95 P HA 0.110 4.522 4.420 -0.013 0.000 0.287 95 P C -1.461 175.874 177.300 0.059 0.000 1.281 95 P CA -0.898 62.210 63.100 0.014 0.000 0.781 95 P CB 1.017 32.725 31.700 0.014 0.000 0.903 96 E N 5.499 125.759 120.200 0.100 0.000 2.029 96 E HA 0.040 4.464 4.350 0.123 0.000 0.276 96 E C -1.455 175.238 176.600 0.155 0.000 1.163 96 E CA -0.772 55.720 56.400 0.154 0.000 0.909 96 E CB -0.156 29.689 29.700 0.242 0.000 1.046 96 E HN -0.022 8.388 8.360 0.083 0.000 0.406 97 M N 5.527 125.199 119.600 0.121 0.000 2.294 97 M HA 0.663 5.471 4.480 0.112 -0.261 0.335 97 M C -0.691 175.661 176.300 0.088 0.000 1.079 97 M CA -0.803 54.559 55.300 0.102 0.000 0.982 97 M CB 2.667 35.316 32.600 0.081 0.000 1.651 97 M HN -0.185 8.174 8.290 0.115 0.000 0.437 98 Q N 3.528 123.368 119.800 0.068 0.000 2.331 98 Q HA 0.361 4.705 4.340 0.007 0.000 0.272 98 Q C -2.317 173.692 176.000 0.015 0.000 1.062 98 Q CA -1.589 54.230 55.803 0.026 0.000 0.806 98 Q CB 3.657 32.405 28.738 0.018 0.000 1.312 98 Q HN 0.346 8.664 8.270 0.079 0.000 0.431 99 L N 7.197 128.414 121.223 -0.010 0.000 2.278 99 L HA 0.494 5.041 4.340 0.006 -0.204 0.287 99 L C -0.070 176.790 176.870 -0.017 0.000 1.072 99 L CA -0.306 54.529 54.840 -0.009 0.000 0.819 99 L CB 0.353 42.401 42.059 -0.019 0.000 1.176 99 L HN 0.410 8.621 8.230 -0.032 0.000 0.435 100 E N 4.383 124.580 120.200 -0.005 0.000 2.234 100 E HA 0.307 4.647 4.350 -0.017 0.000 0.266 100 E C -1.580 175.017 176.600 -0.004 0.000 0.877 100 E CA -2.410 53.984 56.400 -0.009 0.000 0.758 100 E CB 2.942 32.638 29.700 -0.007 0.000 1.170 100 E HN 0.265 8.628 8.360 0.004 0.000 0.415 101 Q N 3.575 123.370 119.800 -0.008 0.000 2.274 101 Q HA 0.539 5.091 4.340 -0.001 -0.212 0.256 101 Q C -0.538 175.461 176.000 -0.002 0.000 0.927 101 Q CA -0.200 55.600 55.803 -0.005 0.000 0.939 101 Q CB 0.761 29.494 28.738 -0.008 0.000 1.201 101 Q HN 0.343 8.606 8.270 -0.013 0.000 0.426 102 V N 2.197 122.114 119.914 0.004 0.000 2.376 102 V HA 0.226 4.348 4.120 0.003 0.000 0.287 102 V C 0.447 176.546 176.094 0.009 0.000 1.015 102 V CA -1.466 60.838 62.300 0.007 0.000 0.834 102 V CB 0.691 32.524 31.823 0.016 0.000 1.001 102 V HN 0.494 8.688 8.190 0.006 0.000 0.428 103 G N 8.280 117.084 108.800 0.006 0.000 2.283 103 G HA2 -0.402 3.560 3.960 0.004 0.000 0.280 103 G HA3 -0.402 3.563 3.960 0.009 0.000 0.280 103 G C 0.081 174.983 174.900 0.003 0.000 1.029 103 G CA 0.887 45.990 45.100 0.006 0.000 0.840 103 G HN 0.576 8.869 8.290 0.004 0.000 0.505 104 G N -3.453 105.347 108.800 0.000 0.000 2.159 104 G HA2 -0.425 3.532 3.960 -0.004 0.000 0.256 104 G HA3 -0.425 3.533 3.960 -0.003 0.000 0.256 104 G C -0.349 174.549 174.900 -0.002 0.000 0.977 104 G CA 0.024 45.122 45.100 -0.002 0.000 0.652 104 G HN 0.190 8.454 8.290 -0.000 0.026 0.531 105 K N 1.138 121.539 120.400 0.001 0.000 2.182 105 K HA 0.351 4.670 4.320 -0.001 0.000 0.262 105 K C -1.191 175.411 176.600 0.004 0.000 0.957 105 K CA -1.891 54.398 56.287 0.003 0.000 0.842 105 K CB 1.385 33.889 32.500 0.008 0.000 1.099 105 K HN -0.494 7.576 8.250 0.004 0.182 0.438 106 T N 5.705 120.260 114.554 0.002 0.000 2.733 106 T HA 0.109 4.460 4.350 0.001 0.000 0.294 106 T C -1.109 173.597 174.700 0.011 0.000 0.956 106 T CA 0.807 62.908 62.100 0.002 0.000 0.987 106 T CB 0.271 69.136 68.868 -0.004 0.000 0.920 106 T HN 0.420 8.660 8.240 -0.000 0.000 0.470 107 L N 5.854 127.087 121.223 0.016 0.000 2.313 107 L HA 0.544 4.985 4.340 0.032 -0.082 0.268 107 L C -1.957 174.931 176.870 0.031 0.000 1.010 107 L CA -1.074 53.784 54.840 0.029 0.000 0.814 107 L CB 3.403 45.484 42.059 0.037 0.000 1.304 107 L HN 0.625 8.862 8.230 0.011 0.000 0.441 108 L N 0.993 122.243 121.223 0.045 0.000 2.319 108 L HA 0.537 5.058 4.340 0.042 -0.156 0.281 108 L C -1.605 175.308 176.870 0.071 0.000 1.005 108 L CA -1.299 53.572 54.840 0.051 0.000 0.828 108 L CB 2.877 44.967 42.059 0.052 0.000 1.227 108 L HN 0.424 8.685 8.230 0.052 0.000 0.415 109 V N 8.675 128.636 119.914 0.078 0.000 2.387 109 V HA -0.080 4.119 4.120 0.132 0.000 0.260 109 V C -1.315 174.865 176.094 0.144 0.000 1.054 109 V CA 0.288 62.662 62.300 0.123 0.000 0.967 109 V CB -0.166 31.732 31.823 0.124 0.000 1.036 109 V HN 0.738 8.965 8.190 0.062 0.000 0.481 110 V N 8.919 128.917 119.914 0.140 0.000 2.339 110 V HA 0.012 4.196 4.120 0.107 0.000 0.261 110 V C -1.431 174.714 176.094 0.086 0.000 1.058 110 V CA -1.280 61.084 62.300 0.106 0.000 0.897 110 V CB -1.465 30.402 31.823 0.073 0.000 1.052 110 V HN 0.372 8.645 8.190 0.138 0.000 0.480 111 Y N 10.384 130.654 120.300 -0.051 0.000 2.404 111 Y HA -0.000 4.293 4.550 -0.427 0.000 0.344 111 Y C -2.064 173.721 175.900 -0.192 0.000 0.995 111 Y CA -0.798 57.180 58.100 -0.204 0.000 1.201 111 Y CB 0.769 39.164 38.460 -0.109 0.000 1.151 111 Y HN 0.479 8.888 8.280 0.215 0.000 0.517 112 V N 8.978 128.507 119.914 -0.642 0.000 2.277 112 V HA 0.384 4.311 4.120 -0.321 0.000 0.269 112 V C -1.820 173.852 176.094 -0.704 0.000 1.036 112 V CA -4.108 57.894 62.300 -0.496 0.000 0.821 112 V CB 0.526 32.183 31.823 -0.277 0.000 1.052 112 V HN 0.509 8.236 8.190 -0.771 0.000 0.462 113 P HA 0.134 4.315 4.420 -0.524 -0.075 0.274 113 P C -1.343 175.835 177.300 -0.204 0.000 1.246 113 P CA -1.352 61.489 63.100 -0.431 0.000 0.795 113 P CB 0.796 32.356 31.700 -0.232 0.000 1.006 114 E N 0.330 120.456 120.200 -0.124 0.000 2.344 114 E HA -0.260 4.066 4.350 -0.040 0.000 0.270 114 E C -0.343 176.245 176.600 -0.019 0.000 1.021 114 E CA -0.001 56.369 56.400 -0.050 0.000 0.887 114 E CB 0.370 30.054 29.700 -0.026 0.000 0.997 114 E HN 0.048 8.333 8.360 -0.125 0.000 0.429 115 A N 6.840 129.663 122.820 0.004 0.000 2.448 115 A HA -0.077 4.267 4.320 0.041 0.000 0.239 115 A C -0.553 177.065 177.584 0.056 0.000 1.080 115 A CA 0.073 52.134 52.037 0.040 0.000 0.779 115 A CB 0.731 19.762 19.000 0.051 0.000 1.026 115 A HN 0.284 8.436 8.150 0.003 0.000 0.499 116 D N -1.481 118.984 120.400 0.108 0.000 2.349 116 D HA -0.188 4.476 4.640 0.040 0.000 0.239 116 D C 1.833 178.138 176.300 0.007 0.000 1.315 116 D CA 0.107 54.144 54.000 0.062 0.000 0.937 116 D CB 1.228 42.082 40.800 0.091 0.000 1.133 116 D HN -0.315 8.167 8.370 0.186 0.000 0.489 117 V N -0.311 119.584 119.914 -0.032 0.000 2.261 117 V HA -0.280 3.828 4.120 -0.020 0.000 0.246 117 V C 1.293 177.341 176.094 -0.077 0.000 1.047 117 V CA 3.813 66.087 62.300 -0.043 0.000 1.015 117 V CB -0.085 31.712 31.823 -0.043 0.000 0.642 117 V HN 0.365 8.539 8.190 -0.027 0.000 0.446 118 T N -3.237 111.208 114.554 -0.180 0.000 2.737 118 T HA -0.225 4.047 4.350 -0.130 0.000 0.265 118 T C 0.167 174.739 174.700 -0.213 0.000 1.038 118 T CA 2.584 64.538 62.100 -0.242 0.000 1.144 118 T CB 0.629 69.266 68.868 -0.385 0.000 0.866 118 T HN -0.470 7.939 8.240 -0.214 -0.298 0.434 119 H N -0.766 118.306 119.070 0.004 0.000 2.539 119 H HA 0.293 4.848 4.556 -0.002 0.000 0.247 119 H C -1.897 173.428 175.328 -0.005 0.000 1.363 119 H CA -2.107 53.938 56.048 -0.005 0.000 1.371 119 H CB -0.380 29.371 29.762 -0.018 0.000 1.438 119 H HN -0.349 7.484 8.280 -0.745 0.000 0.523 120 K N 3.926 124.373 120.400 0.079 0.000 2.910 120 K HA -0.251 4.108 4.320 0.065 0.000 0.339 120 K C -1.384 175.259 176.600 0.071 0.000 1.031 120 K CA 0.821 57.145 56.287 0.062 0.000 1.014 120 K CB -1.507 31.017 32.500 0.040 0.000 0.869 120 K HN 0.211 8.389 8.250 0.048 0.101 0.531 121 P HA -0.247 4.245 4.420 0.120 0.000 0.021 121 P C -1.246 176.143 177.300 0.148 0.000 0.493 121 P CA 0.723 63.906 63.100 0.139 0.000 1.034 121 P CB -0.986 30.816 31.700 0.169 0.000 1.880 122 I N -0.631 119.982 120.570 0.072 0.000 2.268 122 I HA -0.087 4.026 4.170 -0.096 0.000 0.298 122 I C -1.002 175.128 176.117 0.022 0.000 1.185 122 I CA -1.993 59.301 61.300 -0.010 0.000 1.548 122 I CB -2.992 35.006 38.000 -0.004 0.000 1.492 122 I HN -0.191 8.061 8.210 0.069 0.000 0.711 123 Y N 3.440 123.750 120.300 0.016 0.000 2.301 123 Y HA 0.142 4.697 4.550 0.007 0.000 0.325 123 Y C -0.906 175.000 175.900 0.010 0.000 1.203 123 Y CA -2.136 55.971 58.100 0.010 0.000 1.255 123 Y CB 1.049 39.515 38.460 0.009 0.000 1.232 123 Y HN -0.571 7.577 8.280 -0.152 0.042 0.501 124 K N 2.293 122.778 120.400 0.141 0.000 2.298 124 K HA -0.038 4.285 4.320 0.005 0.000 0.280 124 K C 0.660 177.343 176.600 0.140 0.000 1.032 124 K CA -0.415 55.917 56.287 0.075 0.000 0.958 124 K CB 0.131 32.667 32.500 0.059 0.000 0.978 124 K HN 0.252 8.607 8.250 0.174 0.000 0.472 125 K N 5.224 125.669 120.400 0.076 0.000 2.627 125 K HA 0.007 4.433 4.320 0.176 0.000 0.212 125 K C -1.098 175.543 176.600 0.070 0.000 1.041 125 K CA 0.509 56.855 56.287 0.099 0.000 1.205 125 K CB -0.457 32.074 32.500 0.052 0.000 0.936 125 K HN -0.112 8.150 8.250 0.019 0.000 0.489 126 A N -0.496 122.362 122.820 0.063 0.000 2.593 126 A HA 0.284 4.628 4.320 0.041 0.000 0.290 126 A C -1.653 175.956 177.584 0.042 0.000 1.126 126 A CA -0.845 51.219 52.037 0.044 0.000 0.695 126 A CB 1.731 20.750 19.000 0.031 0.000 1.290 126 A HN -0.730 7.342 8.150 0.073 0.121 0.414 127 T N 2.195 116.767 114.554 0.030 0.000 2.793 127 T HA -0.182 4.183 4.350 0.026 0.000 0.289 127 T C -0.337 174.377 174.700 0.023 0.000 0.956 127 T CA 1.354 63.468 62.100 0.024 0.000 1.177 127 T CB -0.261 68.618 68.868 0.018 0.000 0.897 127 T HN 0.146 8.402 8.240 0.027 0.000 0.533 128 G N 5.725 114.540 108.800 0.024 0.000 2.110 128 G HA2 -0.043 3.927 3.960 0.016 0.000 0.218 128 G HA3 -0.043 3.930 3.960 0.022 0.000 0.218 128 G C -2.087 172.827 174.900 0.023 0.000 2.460 128 G CA -0.290 44.822 45.100 0.021 0.000 0.838 128 G HN 0.061 8.366 8.290 0.026 0.000 0.534 129 L N 4.174 125.407 121.223 0.016 0.000 2.278 129 L HA 0.463 4.816 4.340 0.022 0.000 0.287 129 L C -1.238 175.636 176.870 0.007 0.000 1.072 129 L CA -2.841 52.007 54.840 0.014 0.000 0.819 129 L CB 1.557 43.621 42.059 0.008 0.000 1.176 129 L HN -0.099 8.139 8.230 0.012 0.000 0.435 130 P HA 0.102 4.513 4.420 -0.014 0.000 0.275 130 P C -0.478 176.814 177.300 -0.014 0.000 1.276 130 P CA -0.287 62.808 63.100 -0.008 0.000 0.782 130 P CB 0.223 31.919 31.700 -0.006 0.000 0.851 131 G N 1.391 110.177 108.800 -0.023 0.000 2.356 131 G HA2 0.197 4.147 3.960 -0.016 0.000 0.298 131 G HA3 0.197 4.143 3.960 -0.023 0.000 0.298 131 G C -0.740 174.137 174.900 -0.038 0.000 1.145 131 G CA -0.067 45.018 45.100 -0.024 0.000 0.850 131 G HN 0.004 8.279 8.290 -0.025 0.000 0.487 132 G N -0.815 107.966 108.800 -0.030 0.000 2.359 132 G HA2 -0.056 3.876 3.960 -0.047 0.000 0.314 132 G HA3 -0.056 3.871 3.960 -0.055 0.000 0.314 132 G C -1.909 172.986 174.900 -0.008 0.000 1.364 132 G CA -0.218 44.860 45.100 -0.038 0.000 0.978 132 G HN -0.494 7.784 8.290 -0.020 0.000 0.615 133 A N -0.402 122.421 122.820 0.005 0.000 1.949 133 A HA 0.154 4.525 4.320 0.086 0.000 0.200 133 A C -2.073 175.635 177.584 0.206 0.000 1.832 133 A CA 0.445 52.539 52.037 0.096 0.000 1.004 133 A CB 1.022 20.094 19.000 0.119 0.000 1.102 133 A HN -0.027 8.101 8.150 -0.036 0.000 0.595 134 Y N -4.962 115.325 120.300 -0.023 0.000 2.620 134 Y HA 0.265 4.914 4.550 -0.027 -0.115 0.331 134 Y C -2.196 173.697 175.900 -0.011 0.000 1.173 134 Y CA -1.289 56.802 58.100 -0.016 0.000 1.076 134 Y CB 1.137 39.598 38.460 0.001 0.000 1.336 134 Y HN -0.762 7.465 8.280 -0.089 0.000 0.459 135 R N 2.556 123.061 120.500 0.009 0.000 2.445 135 R HA 0.299 4.517 4.340 -0.203 0.000 0.308 135 R C -0.674 175.677 176.300 0.085 0.000 0.961 135 R CA -1.328 54.740 56.100 -0.053 0.000 0.862 135 R CB 2.470 32.762 30.300 -0.014 0.000 1.144 135 R HN 0.488 8.833 8.270 0.125 0.000 0.447 136 R N 5.822 126.343 120.500 0.035 0.000 2.480 136 R HA -0.193 4.282 4.340 0.225 0.000 0.303 136 R C -0.652 175.707 176.300 0.099 0.000 0.985 136 R CA 0.438 56.608 56.100 0.117 0.000 1.051 136 R CB 0.534 30.875 30.300 0.067 0.000 0.935 136 R HN 0.322 8.547 8.270 -0.075 0.000 0.410 137 I N 4.800 125.439 120.570 0.115 0.000 2.533 137 I HA 0.011 4.239 4.170 0.097 0.000 0.284 137 I C -0.227 175.929 176.117 0.064 0.000 1.109 137 I CA 0.172 61.527 61.300 0.092 0.000 1.412 137 I CB 0.920 38.974 38.000 0.091 0.000 1.396 137 I HN 0.189 8.482 8.210 0.138 0.000 0.543 138 G N 5.999 114.830 108.800 0.052 0.000 2.655 138 G HA2 -0.036 3.944 3.960 0.033 0.000 0.217 138 G HA3 -0.036 3.940 3.960 0.027 0.000 0.217 138 G C -0.964 173.954 174.900 0.030 0.000 1.279 138 G CA 0.189 45.310 45.100 0.035 0.000 0.870 138 G HN 0.701 9.024 8.290 0.056 0.000 0.560 139 S N -0.545 115.170 115.700 0.024 0.000 2.554 139 S HA 0.067 4.546 4.470 0.016 0.000 0.278 139 S C -0.665 173.955 174.600 0.034 0.000 1.242 139 S CA -0.620 57.590 58.200 0.018 0.000 1.051 139 S CB 0.779 63.977 63.200 -0.003 0.000 0.986 139 S HN -0.439 7.884 8.310 0.022 0.000 0.502 140 S N 1.767 117.488 115.700 0.035 0.000 2.593 140 S HA 0.141 4.654 4.470 0.072 0.000 0.297 140 S C -1.087 173.549 174.600 0.059 0.000 1.112 140 S CA -0.336 57.897 58.200 0.054 0.000 1.043 140 S CB 1.137 64.365 63.200 0.046 0.000 1.054 140 S HN 0.106 8.430 8.310 0.024 0.000 0.516 141 D N 2.681 123.145 120.400 0.106 0.000 2.927 141 D HA 0.080 4.763 4.640 0.071 0.000 0.219 141 D C -1.638 174.760 176.300 0.164 0.000 1.248 141 D CA 0.498 54.572 54.000 0.123 0.000 0.861 141 D CB 2.474 43.354 40.800 0.133 0.000 1.677 141 D HN 0.187 8.632 8.370 0.126 0.000 0.511 142 Q N 2.636 122.507 119.800 0.118 0.000 2.023 142 Q HA 0.083 4.524 4.340 0.169 0.000 0.221 142 Q C -0.690 175.351 176.000 0.069 0.000 0.806 142 Q CA 0.046 55.918 55.803 0.114 0.000 1.052 142 Q CB 1.636 30.423 28.738 0.081 0.000 1.229 142 Q HN 0.247 8.566 8.270 0.082 0.000 0.440 143 R N 2.926 123.456 120.500 0.050 0.000 3.247 143 R HA -0.050 4.294 4.340 0.006 0.000 0.212 143 R C -1.018 175.259 176.300 -0.038 0.000 1.604 143 R CA -0.612 55.491 56.100 0.005 0.000 1.279 143 R CB -1.609 28.688 30.300 -0.005 0.000 1.277 143 R HN -0.372 8.180 8.270 0.072 -0.239 0.669 144 C N 4.932 124.207 119.300 -0.042 0.000 2.255 144 C HA 0.086 4.485 4.460 -0.209 -0.064 0.326 144 C C -1.005 173.947 174.990 -0.062 0.000 1.258 144 C CA -0.606 58.352 59.018 -0.101 0.000 1.676 144 C CB 0.552 28.262 27.740 -0.051 0.000 2.314 144 C HN -0.022 8.183 8.230 -0.009 0.019 0.509 145 V N 6.859 126.727 119.914 -0.076 0.000 2.581 145 V HA 0.334 4.443 4.120 -0.018 0.000 0.303 145 V C -1.527 174.555 176.094 -0.019 0.000 1.041 145 V CA -1.297 60.983 62.300 -0.033 0.000 0.907 145 V CB 1.431 33.241 31.823 -0.022 0.000 0.994 145 V HN 0.081 8.199 8.190 -0.119 0.000 0.442 146 L N 0.517 121.744 121.223 0.006 0.000 2.330 146 L HA 0.501 4.853 4.340 0.021 0.000 0.271 146 L C -0.683 176.210 176.870 0.038 0.000 1.013 146 L CA -0.226 54.626 54.840 0.021 0.000 0.816 146 L CB 0.988 43.058 42.059 0.019 0.000 1.287 146 L HN -0.067 8.168 8.230 0.008 0.000 0.435 147 E N -0.427 119.789 120.200 0.028 0.000 2.343 147 E HA 0.036 4.405 4.350 0.031 0.000 0.286 147 E C -1.244 175.258 176.600 -0.162 0.000 0.915 147 E CA -0.216 56.191 56.400 0.012 0.000 0.784 147 E CB 2.100 31.884 29.700 0.139 0.000 1.251 147 E HN 0.071 8.431 8.360 0.001 0.000 0.407 148 H N 4.661 123.658 119.070 -0.123 0.000 2.820 148 H HA 0.151 4.554 4.556 -0.254 0.000 0.291 148 H C -0.639 174.626 175.328 -0.104 0.000 1.412 148 H CA -1.487 54.463 56.048 -0.164 0.000 1.176 148 H CB -1.725 27.986 29.762 -0.085 0.000 1.467 148 H HN 0.526 8.757 8.280 -0.082 0.000 0.517 149 H N 0.844 119.875 119.070 -0.064 0.000 3.440 149 H HA -0.322 4.176 4.556 -0.098 0.000 0.232 149 H C -0.531 174.843 175.328 0.076 0.000 1.130 149 H CA -0.094 55.937 56.048 -0.028 0.000 1.459 149 H CB -1.814 27.944 29.762 -0.008 0.000 1.607 149 H HN -0.496 7.270 8.280 -0.694 0.098 0.515 150 H N 7.260 126.361 119.070 0.052 0.000 2.504 150 H HA 0.111 4.634 4.556 -0.056 0.000 0.322 150 H C -0.998 174.372 175.328 0.070 0.000 1.055 150 H CA -0.760 55.295 56.048 0.013 0.000 1.231 150 H CB 0.660 30.434 29.762 0.019 0.000 1.417 150 H HN -0.098 8.294 8.280 0.186 0.000 0.472 151 H N 5.353 124.292 119.070 -0.217 0.000 2.472 151 H HA 0.232 4.792 4.556 0.007 0.000 0.335 151 H C -1.576 173.613 175.328 -0.232 0.000 1.136 151 H CA -0.962 55.016 56.048 -0.117 0.000 1.264 151 H CB 1.205 30.953 29.762 -0.023 0.000 1.486 151 H HN 0.235 8.121 8.280 -0.657 0.000 0.517 152 H N 2.745 121.816 119.070 0.002 0.000 2.930 152 H HA 0.242 4.668 4.556 -0.217 0.000 0.371 152 H C -1.794 173.582 175.328 0.081 0.000 1.169 152 H CA -0.168 55.852 56.048 -0.046 0.000 1.157 152 H CB 1.947 31.745 29.762 0.060 0.000 1.789 152 H HN 0.210 8.630 8.280 0.233 0.000 0.547 153 H N 0.000 118.683 119.070 -0.645 0.000 2.539 153 H HA 0.000 4.382 4.556 -0.290 0.000 0.296 153 H CA 0.000 55.793 56.048 -0.425 0.000 1.023 153 H CB 0.000 29.661 29.762 -0.169 0.000 1.292 153 H HN 0.000 7.436 8.280 -1.406 0.000 0.496