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 1rqv_1_A DATA FIRST_RESID 1 DATA SEQUENCE SITKDQIIEA VAAMSVMDVV ELISAMEEKF GVSAAAAVAV AAGPVEAAEE DATA SEQUENCE KTEFDVILKA AGANKVAVIK AVRGATGLGL KEAKDLVESA PAALKEGVSK DATA SEQUENCE DDAEALKKAL EEAGAEVEVK 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 S HA 0.000 4.472 4.470 0.004 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 I N 4.449 125.022 120.570 0.006 0.000 2.781 2 I HA 0.048 4.223 4.170 0.008 0.000 0.303 2 I C -0.452 175.669 176.117 0.007 0.000 1.161 2 I CA -0.510 60.794 61.300 0.008 0.000 1.341 2 I CB -1.227 36.779 38.000 0.010 0.000 1.585 2 I HN 0.022 8.236 8.210 0.006 0.000 0.567 3 T N 0.990 115.547 114.554 0.005 0.000 2.788 3 T HA 0.075 4.427 4.350 0.003 0.000 0.287 3 T C 0.260 174.961 174.700 0.002 0.000 1.007 3 T CA -0.913 61.188 62.100 0.003 0.000 1.005 3 T CB 1.668 70.537 68.868 0.002 0.000 1.012 3 T HN -0.652 7.530 8.240 0.004 0.060 0.530 4 K N -0.218 120.182 120.400 0.000 0.000 2.076 4 K HA -0.230 4.089 4.320 -0.001 0.000 0.204 4 K C 1.955 178.553 176.600 -0.003 0.000 1.051 4 K CA 3.452 59.738 56.287 -0.002 0.000 0.949 4 K CB -0.118 32.379 32.500 -0.005 0.000 0.726 4 K HN 0.410 8.659 8.250 -0.000 0.000 0.443 5 D N -2.050 118.349 120.400 -0.003 0.000 2.133 5 D HA -0.317 4.321 4.640 -0.005 0.000 0.195 5 D C 1.976 178.275 176.300 -0.002 0.000 0.997 5 D CA 3.756 57.754 54.000 -0.003 0.000 0.840 5 D CB -0.224 40.575 40.800 -0.002 0.000 0.947 5 D HN 0.157 8.526 8.370 -0.002 0.000 0.452 6 Q N -1.993 117.807 119.800 -0.000 0.000 2.181 6 Q HA -0.214 4.127 4.340 0.001 0.000 0.205 6 Q C 2.248 178.249 176.000 0.001 0.000 0.980 6 Q CA 2.458 58.262 55.803 0.001 0.000 0.862 6 Q CB -0.728 28.012 28.738 0.003 0.000 0.905 6 Q HN -0.542 7.727 8.270 0.000 0.001 0.429 7 I N -1.314 119.257 120.570 0.001 0.000 2.546 7 I HA -0.351 3.821 4.170 0.003 0.000 0.255 7 I C 1.299 177.415 176.117 -0.002 0.000 1.163 7 I CA 2.806 64.106 61.300 0.001 0.000 1.457 7 I CB -0.029 37.972 38.000 0.001 0.000 1.092 7 I HN -0.350 7.719 8.210 0.000 0.142 0.434 8 I N -0.059 120.509 120.570 -0.003 0.000 2.163 8 I HA -0.461 3.705 4.170 -0.007 0.000 0.240 8 I C 1.983 178.098 176.117 -0.003 0.000 1.081 8 I CA 2.578 63.875 61.300 -0.005 0.000 1.353 8 I CB -1.078 36.918 38.000 -0.006 0.000 1.054 8 I HN -0.176 7.868 8.210 -0.003 0.164 0.407 9 E N -0.258 119.941 120.200 -0.002 0.000 2.338 9 E HA -0.263 4.086 4.350 -0.001 0.000 0.197 9 E C 1.149 177.749 176.600 0.001 0.000 1.007 9 E CA 2.525 58.925 56.400 -0.001 0.000 0.849 9 E CB -0.734 28.966 29.700 -0.000 0.000 0.774 9 E HN -0.303 8.056 8.360 -0.002 0.000 0.506 10 A N -1.083 121.738 122.820 0.001 0.000 1.897 10 A HA -0.223 4.099 4.320 0.003 0.000 0.215 10 A C 1.627 179.213 177.584 0.003 0.000 1.181 10 A CA 2.875 54.914 52.037 0.003 0.000 0.620 10 A CB 0.035 19.038 19.000 0.004 0.000 0.821 10 A HN -0.481 7.562 8.150 0.001 0.107 0.443 11 V N -2.911 117.003 119.914 0.001 0.000 2.667 11 V HA -0.267 3.854 4.120 0.002 0.000 0.252 11 V C 0.538 176.632 176.094 0.001 0.000 1.065 11 V CA 2.706 65.006 62.300 0.001 0.000 1.083 11 V CB -0.544 31.277 31.823 -0.002 0.000 0.692 11 V HN -0.643 7.463 8.190 -0.000 0.083 0.468 12 A N -5.317 117.503 122.820 -0.000 0.000 2.307 12 A HA 0.036 4.356 4.320 0.000 0.000 0.218 12 A C -0.311 177.274 177.584 0.001 0.000 1.228 12 A CA 0.122 52.158 52.037 -0.000 0.000 0.857 12 A CB -0.091 18.908 19.000 -0.001 0.000 0.897 12 A HN -0.639 7.389 8.150 -0.001 0.122 0.495 13 A N -1.468 121.353 122.820 0.002 0.000 2.055 13 A HA 0.111 4.433 4.320 0.003 0.000 0.205 13 A C -0.109 177.477 177.584 0.004 0.000 1.235 13 A CA 0.917 52.956 52.037 0.003 0.000 0.822 13 A CB 0.921 19.922 19.000 0.003 0.000 0.903 13 A HN -0.197 7.738 8.150 0.002 0.216 0.473 14 M N -1.364 118.238 119.600 0.004 0.000 2.513 14 M HA 0.253 4.736 4.480 0.006 0.000 0.291 14 M C -1.114 175.190 176.300 0.006 0.000 1.190 14 M CA -1.017 54.286 55.300 0.005 0.000 0.960 14 M CB 1.954 34.558 32.600 0.006 0.000 1.517 14 M HN -0.600 7.692 8.290 0.004 0.000 0.499 15 S N -0.946 114.758 115.700 0.007 0.000 2.603 15 S HA 0.019 4.493 4.470 0.007 0.000 0.268 15 S C 1.015 175.620 174.600 0.008 0.000 1.317 15 S CA -0.842 57.362 58.200 0.007 0.000 1.012 15 S CB 0.751 63.955 63.200 0.008 0.000 0.926 15 S HN -0.150 8.164 8.310 0.007 0.000 0.539 16 V N 2.228 122.147 119.914 0.008 0.000 2.324 16 V HA -0.468 3.656 4.120 0.007 0.000 0.250 16 V C 1.588 177.687 176.094 0.009 0.000 1.060 16 V CA 4.265 66.571 62.300 0.009 0.000 1.042 16 V CB -0.111 31.718 31.823 0.011 0.000 0.650 16 V HN 0.473 8.669 8.190 0.009 0.000 0.450 17 M N -1.706 117.900 119.600 0.010 0.000 2.082 17 M HA -0.480 4.006 4.480 0.011 0.000 0.258 17 M C 1.622 177.928 176.300 0.010 0.000 1.069 17 M CA 4.648 59.954 55.300 0.010 0.000 1.102 17 M CB -0.750 31.856 32.600 0.010 0.000 1.336 17 M HN -0.100 8.200 8.290 0.010 -0.004 0.404 18 D N -1.934 118.472 120.400 0.009 0.000 2.178 18 D HA -0.231 4.550 4.640 0.011 -0.134 0.201 18 D C 2.033 178.339 176.300 0.011 0.000 0.980 18 D CA 3.350 57.356 54.000 0.010 0.000 0.842 18 D CB 0.023 40.828 40.800 0.009 0.000 0.948 18 D HN -0.417 7.868 8.370 0.009 0.090 0.472 19 V N 0.306 120.226 119.914 0.009 0.000 2.488 19 V HA -0.332 3.793 4.120 0.009 0.000 0.246 19 V C 1.522 177.621 176.094 0.010 0.000 1.046 19 V CA 3.522 65.827 62.300 0.008 0.000 1.053 19 V CB 0.123 31.949 31.823 0.005 0.000 0.679 19 V HN -0.765 7.288 8.190 0.009 0.143 0.458 20 V N 1.849 121.769 119.914 0.010 0.000 2.295 20 V HA -0.481 3.780 4.120 0.010 -0.135 0.246 20 V C 2.366 178.469 176.094 0.014 0.000 1.049 20 V CA 4.447 66.754 62.300 0.011 0.000 1.024 20 V CB -0.995 30.835 31.823 0.011 0.000 0.648 20 V HN 0.407 8.407 8.190 0.010 0.196 0.447 21 E N -0.650 119.559 120.200 0.015 0.000 2.058 21 E HA -0.401 3.959 4.350 0.017 0.000 0.194 21 E C 2.534 179.148 176.600 0.023 0.000 0.997 21 E CA 3.279 59.689 56.400 0.017 0.000 0.801 21 E CB -0.223 29.486 29.700 0.015 0.000 0.746 21 E HN -0.105 8.263 8.360 0.013 0.000 0.450 22 L N 0.181 121.418 121.223 0.022 0.000 1.944 22 L HA -0.361 4.000 4.340 0.034 0.000 0.218 22 L C 1.882 178.773 176.870 0.036 0.000 1.075 22 L CA 3.270 58.127 54.840 0.029 0.000 0.767 22 L CB -0.518 41.555 42.059 0.024 0.000 0.890 22 L HN -0.551 7.690 8.230 0.018 0.000 0.434 23 I N -1.976 118.608 120.570 0.024 0.000 2.145 23 I HA -0.542 3.639 4.170 0.019 0.000 0.244 23 I C 2.683 178.821 176.117 0.035 0.000 1.075 23 I CA 2.742 64.055 61.300 0.021 0.000 1.332 23 I CB -1.791 36.213 38.000 0.007 0.000 1.033 23 I HN 0.001 8.221 8.210 0.016 0.000 0.410 24 S N 0.052 115.770 115.700 0.030 0.000 2.383 24 S HA -0.334 4.401 4.470 0.030 -0.247 0.229 24 S C 2.312 176.938 174.600 0.044 0.000 1.030 24 S CA 3.206 61.425 58.200 0.032 0.000 1.002 24 S CB -0.118 63.096 63.200 0.024 0.000 0.829 24 S HN 0.261 8.418 8.310 0.024 0.168 0.467 25 A N 1.460 124.309 122.820 0.048 0.000 1.835 25 A HA -0.294 4.051 4.320 0.042 0.000 0.215 25 A C 1.966 179.607 177.584 0.094 0.000 1.199 25 A CA 2.895 54.965 52.037 0.056 0.000 0.615 25 A CB -0.860 18.171 19.000 0.051 0.000 0.838 25 A HN 0.143 8.106 8.150 0.043 0.213 0.444 26 M N -1.283 118.401 119.600 0.140 0.000 2.143 26 M HA -0.564 4.135 4.480 0.364 0.000 0.258 26 M C 2.393 178.850 176.300 0.262 0.000 1.071 26 M CA 4.071 59.543 55.300 0.288 0.000 1.088 26 M CB -0.289 32.450 32.600 0.232 0.000 1.360 26 M HN -0.151 8.207 8.290 0.114 0.000 0.404 27 E N -1.778 118.503 120.200 0.135 0.000 2.114 27 E HA -0.399 4.012 4.350 0.101 0.000 0.199 27 E C 1.767 178.426 176.600 0.099 0.000 1.008 27 E CA 3.080 59.540 56.400 0.099 0.000 0.810 27 E CB -0.257 29.476 29.700 0.056 0.000 0.739 27 E HN 0.116 8.346 8.360 0.097 0.188 0.456 28 E N -2.421 117.826 120.200 0.078 0.000 2.051 28 E HA -0.192 4.183 4.350 0.042 0.000 0.189 28 E C 2.185 178.804 176.600 0.032 0.000 0.979 28 E CA 2.063 58.491 56.400 0.046 0.000 0.803 28 E CB 0.261 29.977 29.700 0.026 0.000 0.761 28 E HN -0.409 7.893 8.360 0.076 0.103 0.451 29 K N 0.484 120.900 120.400 0.026 0.000 1.969 29 K HA -0.268 3.988 4.320 -0.107 0.000 0.216 29 K C 2.032 178.551 176.600 -0.135 0.000 1.048 29 K CA 2.273 58.502 56.287 -0.098 0.000 0.948 29 K CB -0.239 32.156 32.500 -0.176 0.000 0.726 29 K HN -0.451 7.781 8.250 0.063 0.056 0.442 30 F N -3.459 116.492 119.950 0.001 0.000 2.748 30 F HA -0.133 4.394 4.527 0.001 0.000 0.299 30 F C -0.226 175.575 175.800 0.001 0.000 1.154 30 F CA 1.190 59.190 58.000 0.001 0.000 1.446 30 F CB 0.829 39.829 39.000 0.001 0.000 1.112 30 F HN -0.123 8.297 8.300 0.369 0.102 0.584 31 G N -2.765 106.121 108.800 0.144 0.000 2.785 31 G HA2 -0.273 3.759 3.960 0.056 0.000 0.686 31 G HA3 -0.273 3.732 3.960 0.075 0.000 0.686 31 G C 0.170 175.121 174.900 0.085 0.000 1.155 31 G CA -0.672 44.480 45.100 0.086 0.000 0.760 31 G HN -0.822 7.424 8.290 0.126 0.120 0.624 32 V N -2.581 117.365 119.914 0.054 0.000 2.970 32 V HA -0.312 3.877 4.120 0.047 -0.040 0.260 32 V C 0.821 176.935 176.094 0.034 0.000 1.100 32 V CA 2.211 64.537 62.300 0.042 0.000 1.122 32 V CB -0.251 31.590 31.823 0.030 0.000 0.721 32 V HN 0.431 8.647 8.190 0.043 0.000 0.483 33 S N 2.436 118.157 115.700 0.036 0.000 2.362 33 S HA -0.224 4.259 4.470 0.022 0.000 0.221 33 S C 0.749 175.367 174.600 0.030 0.000 1.032 33 S CA 3.093 61.310 58.200 0.028 0.000 0.973 33 S CB -0.279 62.937 63.200 0.026 0.000 0.849 33 S HN -0.082 8.217 8.310 0.040 0.035 0.465 34 A N -0.643 122.205 122.820 0.047 0.000 1.975 34 A HA 0.097 4.434 4.320 0.030 0.000 0.215 34 A C 1.279 178.877 177.584 0.022 0.000 1.170 34 A CA 1.804 53.868 52.037 0.045 0.000 0.656 34 A CB -0.232 18.819 19.000 0.084 0.000 0.821 34 A HN -0.051 8.136 8.150 0.062 0.000 0.449 35 A N -3.164 119.677 122.820 0.035 0.000 2.147 35 A HA 0.113 4.406 4.320 -0.046 0.000 0.211 35 A C 1.088 178.670 177.584 -0.004 0.000 1.160 35 A CA 1.074 53.112 52.037 0.002 0.000 0.781 35 A CB -0.101 18.923 19.000 0.039 0.000 0.842 35 A HN 0.258 8.443 8.150 0.059 0.000 0.475 36 A N 0.124 122.950 122.820 0.009 0.000 1.915 36 A HA -0.434 3.891 4.320 0.008 0.000 0.220 36 A C 1.239 178.820 177.584 -0.005 0.000 1.198 36 A CA 3.391 55.431 52.037 0.005 0.000 0.647 36 A CB -0.959 18.046 19.000 0.008 0.000 0.825 36 A HN -0.231 7.709 8.150 0.018 0.221 0.456 37 A N -3.218 119.595 122.820 -0.011 0.000 1.902 37 A HA -0.231 4.081 4.320 -0.012 0.000 0.217 37 A C 2.272 179.841 177.584 -0.025 0.000 1.181 37 A CA 2.849 54.876 52.037 -0.017 0.000 0.623 37 A CB -0.895 18.093 19.000 -0.020 0.000 0.818 37 A HN 0.099 8.242 8.150 -0.010 0.001 0.443 38 V N -0.748 119.143 119.914 -0.037 0.000 2.453 38 V HA -0.437 3.654 4.120 -0.048 0.000 0.247 38 V C 1.997 178.073 176.094 -0.031 0.000 1.048 38 V CA 3.477 65.749 62.300 -0.048 0.000 1.049 38 V CB -0.486 31.287 31.823 -0.083 0.000 0.672 38 V HN -0.212 7.852 8.190 -0.040 0.102 0.457 39 A N 0.366 123.174 122.820 -0.020 0.000 1.877 39 A HA -0.310 4.005 4.320 -0.009 0.000 0.216 39 A C 2.095 179.675 177.584 -0.007 0.000 1.186 39 A CA 3.399 55.431 52.037 -0.008 0.000 0.620 39 A CB -0.424 18.576 19.000 0.001 0.000 0.822 39 A HN 0.479 8.420 8.150 -0.018 0.199 0.443 40 V N -4.634 115.276 119.914 -0.007 0.000 2.667 40 V HA -0.288 3.831 4.120 -0.002 0.000 0.252 40 V C 0.998 177.087 176.094 -0.009 0.000 1.065 40 V CA 3.390 65.686 62.300 -0.005 0.000 1.083 40 V CB -0.220 31.601 31.823 -0.004 0.000 0.692 40 V HN -0.160 8.025 8.190 -0.008 0.000 0.468 41 A N -1.687 121.124 122.820 -0.014 0.000 2.016 41 A HA -0.059 4.252 4.320 -0.014 0.000 0.217 41 A C 1.095 178.669 177.584 -0.017 0.000 1.162 41 A CA 2.300 54.327 52.037 -0.017 0.000 0.662 41 A CB -0.134 18.852 19.000 -0.022 0.000 0.812 41 A HN -0.251 7.773 8.150 -0.017 0.116 0.450 42 A N -2.961 119.849 122.820 -0.016 0.000 2.115 42 A HA 0.180 4.490 4.320 -0.016 0.000 0.211 42 A C 1.737 179.317 177.584 -0.008 0.000 1.169 42 A CA 1.222 53.250 52.037 -0.015 0.000 0.787 42 A CB -0.009 18.980 19.000 -0.018 0.000 0.858 42 A HN 0.192 8.113 8.150 -0.016 0.219 0.474 43 G N -0.230 108.566 108.800 -0.005 0.000 2.513 43 G HA2 -0.238 3.723 3.960 0.002 0.000 0.219 43 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 43 G C -1.438 173.463 174.900 0.001 0.000 1.160 43 G CA 3.018 48.118 45.100 -0.000 0.000 0.767 43 G HN 0.508 8.599 8.290 -0.007 0.195 0.571 44 P HA 0.085 4.648 4.420 0.001 -0.142 0.219 44 P C 1.319 178.616 177.300 -0.006 0.000 1.154 44 P CA 1.634 64.732 63.100 -0.003 0.000 0.826 44 P CB -0.024 31.672 31.700 -0.007 0.000 0.795 45 V N -1.036 118.873 119.914 -0.008 0.000 2.392 45 V HA -0.547 3.566 4.120 -0.012 0.000 0.249 45 V C 2.146 178.237 176.094 -0.006 0.000 1.059 45 V CA 4.347 66.641 62.300 -0.010 0.000 1.051 45 V CB -0.208 31.608 31.823 -0.012 0.000 0.658 45 V HN -0.447 7.659 8.190 -0.009 0.078 0.455 46 E N -1.179 119.020 120.200 -0.002 0.000 2.046 46 E HA -0.259 4.092 4.350 0.001 0.000 0.190 46 E C 2.624 179.228 176.600 0.007 0.000 0.982 46 E CA 2.616 59.017 56.400 0.002 0.000 0.800 46 E CB -0.038 29.664 29.700 0.004 0.000 0.756 46 E HN -0.260 8.092 8.360 -0.002 0.007 0.449 47 A N 0.048 122.873 122.820 0.009 0.000 1.930 47 A HA -0.155 4.177 4.320 0.021 0.000 0.217 47 A C 2.113 179.706 177.584 0.014 0.000 1.175 47 A CA 2.608 54.655 52.037 0.017 0.000 0.627 47 A CB -0.510 18.503 19.000 0.021 0.000 0.815 47 A HN -0.609 7.472 8.150 0.006 0.073 0.443 48 A N -1.835 120.986 122.820 0.001 0.000 1.940 48 A HA -0.251 4.120 4.320 -0.017 -0.061 0.219 48 A C 2.473 180.055 177.584 -0.004 0.000 1.176 48 A CA 2.634 54.665 52.037 -0.011 0.000 0.631 48 A CB -0.661 18.327 19.000 -0.020 0.000 0.814 48 A HN 0.465 8.605 8.150 -0.002 0.008 0.446 49 E N -2.041 118.160 120.200 0.001 0.000 2.268 49 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 49 E C 2.091 178.699 176.600 0.013 0.000 0.995 49 E CA 2.611 59.013 56.400 0.004 0.000 0.836 49 E CB -0.104 29.598 29.700 0.003 0.000 0.763 49 E HN -0.376 7.863 8.360 0.002 0.122 0.491 50 E N -1.696 118.516 120.200 0.020 0.000 2.478 50 E HA -0.078 4.288 4.350 0.027 0.000 0.194 50 E C -0.456 176.174 176.600 0.051 0.000 1.045 50 E CA -0.196 56.223 56.400 0.032 0.000 0.868 50 E CB -0.045 29.675 29.700 0.035 0.000 0.885 50 E HN -0.417 7.795 8.360 0.020 0.160 0.505 51 K N -2.707 117.718 120.400 0.042 0.000 3.150 51 K HA -0.342 4.035 4.320 0.006 -0.054 0.267 51 K C -0.622 176.070 176.600 0.153 0.000 1.028 51 K CA 1.116 57.436 56.287 0.056 0.000 0.753 51 K CB -2.463 30.071 32.500 0.057 0.000 1.288 51 K HN -0.100 7.955 8.250 0.022 0.209 0.473 52 T N -5.525 109.111 114.554 0.136 0.000 3.415 52 T HA 0.136 4.713 4.350 0.377 0.000 0.282 52 T C -0.925 173.903 174.700 0.213 0.000 1.007 52 T CA -0.728 61.504 62.100 0.220 0.000 0.958 52 T CB 0.601 69.543 68.868 0.123 0.000 1.171 52 T HN -0.609 7.678 8.240 0.079 0.000 0.500 53 E N 1.476 121.759 120.200 0.139 0.000 2.546 53 E HA 0.199 4.616 4.350 0.113 0.000 0.227 53 E C -1.384 175.197 176.600 -0.032 0.000 1.009 53 E CA -0.865 55.570 56.400 0.059 0.000 0.813 53 E CB 0.005 29.694 29.700 -0.019 0.000 1.269 53 E HN -0.215 8.118 8.360 0.040 0.051 0.432 54 F N 3.194 123.143 119.950 -0.001 0.000 2.422 54 F HA 0.084 4.611 4.527 -0.001 0.000 0.333 54 F C -1.141 174.659 175.800 -0.001 0.000 1.095 54 F CA -0.461 57.538 58.000 -0.001 0.000 1.038 54 F CB 2.458 41.457 39.000 -0.001 0.000 1.156 54 F HN 0.341 8.917 8.300 0.460 0.000 0.483 55 D N 2.699 123.179 120.400 0.133 0.000 2.256 55 D HA 0.343 5.151 4.640 0.078 -0.121 0.240 55 D C -1.108 175.245 176.300 0.089 0.000 1.062 55 D CA -0.691 53.358 54.000 0.080 0.000 0.832 55 D CB 1.993 42.811 40.800 0.029 0.000 1.135 55 D HN 0.429 8.853 8.370 0.091 0.000 0.484 56 V N 4.607 124.562 119.914 0.069 0.000 2.328 56 V HA 0.384 4.708 4.120 0.061 -0.168 0.278 56 V C -1.019 175.095 176.094 0.034 0.000 1.021 56 V CA -0.534 61.798 62.300 0.053 0.000 0.838 56 V CB 0.681 32.531 31.823 0.044 0.000 0.999 56 V HN -0.052 8.174 8.190 0.061 0.000 0.447 57 I N 6.823 127.411 120.570 0.030 0.000 2.525 57 I HA 0.384 4.689 4.170 0.018 -0.124 0.301 57 I C -1.880 174.248 176.117 0.017 0.000 0.992 57 I CA -1.569 59.743 61.300 0.020 0.000 1.162 57 I CB 3.594 41.605 38.000 0.017 0.000 1.332 57 I HN 0.916 9.147 8.210 0.034 0.000 0.458 58 L N 4.436 125.667 121.223 0.013 0.000 2.280 58 L HA 0.476 4.823 4.340 0.011 0.000 0.287 58 L C -1.267 175.608 176.870 0.009 0.000 1.023 58 L CA -0.945 53.901 54.840 0.010 0.000 0.819 58 L CB 1.651 43.715 42.059 0.009 0.000 1.212 58 L HN 0.831 8.956 8.230 0.012 0.112 0.420 59 K N 7.684 128.089 120.400 0.008 0.000 2.108 59 K HA 0.054 4.378 4.320 0.007 0.000 0.204 59 K C -0.010 176.593 176.600 0.006 0.000 1.036 59 K CA 1.703 57.994 56.287 0.007 0.000 0.965 59 K CB 1.047 33.551 32.500 0.007 0.000 0.804 59 K HN 0.062 8.318 8.250 0.009 0.000 0.454 60 A N -2.014 120.809 122.820 0.005 0.000 2.359 60 A HA 0.408 4.731 4.320 0.004 0.000 0.303 60 A C -1.312 176.274 177.584 0.004 0.000 1.066 60 A CA -1.524 50.516 52.037 0.004 0.000 0.730 60 A CB 2.260 21.262 19.000 0.004 0.000 1.211 60 A HN -0.535 7.618 8.150 0.006 0.000 0.439 61 A N 4.543 127.366 122.820 0.004 0.000 2.015 61 A HA -0.220 4.102 4.320 0.004 0.000 0.219 61 A C 0.862 178.447 177.584 0.003 0.000 1.163 61 A CA 1.564 53.603 52.037 0.003 0.000 0.646 61 A CB -0.548 18.453 19.000 0.003 0.000 0.806 61 A HN 0.671 8.823 8.150 0.003 0.000 0.448 62 G N -2.274 106.527 108.800 0.003 0.000 2.593 62 G HA2 -0.276 3.685 3.960 0.002 0.000 0.237 62 G HA3 -0.276 3.874 3.960 0.002 -0.188 0.237 62 G C -0.727 174.174 174.900 0.002 0.000 1.312 62 G CA -0.123 44.979 45.100 0.002 0.000 0.896 62 G HN -0.451 7.816 8.290 0.003 0.025 0.574 63 A N 0.231 123.052 122.820 0.001 0.000 2.734 63 A HA 0.152 4.473 4.320 0.001 0.000 0.279 63 A C -0.810 176.775 177.584 0.001 0.000 1.386 63 A CA -0.006 52.031 52.037 0.001 0.000 0.987 63 A CB -0.294 18.707 19.000 0.001 0.000 1.041 63 A HN 0.393 8.543 8.150 0.001 0.000 0.569 64 N N -1.016 117.684 118.700 0.001 0.000 2.639 64 N HA 0.060 4.800 4.740 0.001 0.000 0.265 64 N C -0.134 175.377 175.510 0.001 0.000 1.689 64 N CA 0.296 53.347 53.050 0.001 0.000 0.813 64 N CB 0.492 38.980 38.487 0.001 0.000 1.353 64 N HN -0.822 7.459 8.380 0.001 0.100 0.510 65 K N 1.749 122.150 120.400 0.001 0.000 2.209 65 K HA -0.273 4.048 4.320 0.002 0.000 0.204 65 K C 1.116 177.717 176.600 0.001 0.000 1.048 65 K CA 2.939 59.227 56.287 0.002 0.000 0.940 65 K CB -0.082 32.419 32.500 0.002 0.000 0.729 65 K HN 0.375 8.626 8.250 0.001 0.000 0.451 66 V N -0.107 119.808 119.914 0.001 0.000 2.223 66 V HA -0.400 3.720 4.120 0.001 0.000 0.244 66 V C 1.812 177.907 176.094 0.001 0.000 1.045 66 V CA 4.099 66.400 62.300 0.001 0.000 1.000 66 V CB -0.550 31.274 31.823 0.001 0.000 0.635 66 V HN -0.323 7.842 8.190 0.001 0.026 0.445 67 A N -0.757 122.063 122.820 0.001 0.000 1.908 67 A HA -0.334 3.986 4.320 0.000 0.000 0.218 67 A C 2.398 179.983 177.584 0.001 0.000 1.181 67 A CA 3.328 55.365 52.037 0.000 0.000 0.627 67 A CB -0.834 18.166 19.000 0.000 0.000 0.818 67 A HN -0.282 8.162 8.150 0.001 -0.294 0.445 68 V N -0.777 119.138 119.914 0.001 0.000 2.233 68 V HA -0.541 3.580 4.120 0.002 0.000 0.247 68 V C 2.065 178.160 176.094 0.002 0.000 1.050 68 V CA 4.728 67.029 62.300 0.002 0.000 1.010 68 V CB -0.508 31.316 31.823 0.002 0.000 0.637 68 V HN -0.209 7.979 8.190 0.001 0.002 0.444 69 I N -0.927 119.644 120.570 0.002 0.000 2.236 69 I HA -0.667 3.504 4.170 0.002 0.000 0.249 69 I C 1.779 177.897 176.117 0.002 0.000 1.102 69 I CA 4.563 65.865 61.300 0.002 0.000 1.365 69 I CB -0.638 37.363 38.000 0.002 0.000 1.051 69 I HN 0.274 8.375 8.210 0.002 0.110 0.420 70 K N -1.146 119.255 120.400 0.001 0.000 2.002 70 K HA -0.381 3.939 4.320 0.001 0.000 0.209 70 K C 2.395 178.995 176.600 0.001 0.000 1.048 70 K CA 3.569 59.857 56.287 0.001 0.000 0.930 70 K CB -0.287 32.213 32.500 0.001 0.000 0.714 70 K HN -0.436 7.713 8.250 0.001 0.102 0.438 71 A N -0.445 122.376 122.820 0.001 0.000 1.908 71 A HA -0.262 4.059 4.320 0.001 0.000 0.218 71 A C 2.217 179.802 177.584 0.002 0.000 1.181 71 A CA 3.008 55.046 52.037 0.001 0.000 0.627 71 A CB -0.889 18.112 19.000 0.001 0.000 0.818 71 A HN -0.002 8.083 8.150 0.001 0.065 0.445 72 V N -0.892 119.024 119.914 0.003 0.000 2.220 72 V HA -0.602 3.521 4.120 0.005 0.000 0.242 72 V C 2.612 178.708 176.094 0.004 0.000 1.041 72 V CA 4.101 66.404 62.300 0.004 0.000 0.990 72 V CB -0.176 31.650 31.823 0.004 0.000 0.634 72 V HN 0.404 8.415 8.190 0.003 0.180 0.452 73 R N -0.802 119.700 120.500 0.003 0.000 2.185 73 R HA -0.268 4.074 4.340 0.003 0.000 0.247 73 R C 2.511 178.813 176.300 0.003 0.000 1.159 73 R CA 2.583 58.685 56.100 0.003 0.000 0.988 73 R CB -1.289 29.012 30.300 0.002 0.000 0.871 73 R HN -0.069 8.202 8.270 0.003 0.000 0.458 74 G N -2.261 106.541 108.800 0.002 0.000 2.421 74 G HA2 -0.107 3.854 3.960 0.001 0.000 0.217 74 G HA3 -0.107 3.915 3.960 0.001 -0.061 0.217 74 G C -0.046 174.855 174.900 0.002 0.000 1.143 74 G CA 0.733 45.834 45.100 0.002 0.000 0.784 74 G HN 0.160 8.236 8.290 0.002 0.215 0.541 75 A N -0.441 122.380 122.820 0.003 0.000 2.081 75 A HA 0.165 4.486 4.320 0.003 0.000 0.214 75 A C 0.380 177.967 177.584 0.005 0.000 1.158 75 A CA 1.693 53.732 52.037 0.004 0.000 0.724 75 A CB 0.572 19.575 19.000 0.005 0.000 0.826 75 A HN -0.017 8.010 8.150 0.003 0.125 0.463 76 T N -4.797 109.760 114.554 0.005 0.000 3.478 76 T HA -0.003 4.351 4.350 0.006 0.000 0.223 76 T C 0.998 175.701 174.700 0.004 0.000 0.958 76 T CA 0.157 62.260 62.100 0.005 0.000 1.324 76 T CB 2.041 70.913 68.868 0.006 0.000 1.262 76 T HN -0.226 7.880 8.240 0.004 0.137 0.379 77 G N 1.283 110.085 108.800 0.004 0.000 2.155 77 G HA2 -0.190 3.875 3.960 0.003 0.000 0.130 77 G HA3 -0.190 3.772 3.960 0.003 0.000 0.130 77 G C -0.670 174.232 174.900 0.003 0.000 1.027 77 G CA -0.488 44.614 45.100 0.003 0.000 0.705 77 G HN 0.024 8.276 8.290 0.004 0.040 0.496 78 L N 0.443 121.668 121.223 0.003 0.000 2.452 78 L HA 0.010 4.352 4.340 0.003 0.000 0.267 78 L C 0.412 177.284 176.870 0.003 0.000 1.188 78 L CA 0.148 54.990 54.840 0.003 0.000 0.821 78 L CB 0.436 42.497 42.059 0.003 0.000 1.102 78 L HN -0.818 7.414 8.230 0.004 0.000 0.470 79 G N -0.848 107.953 108.800 0.002 0.000 2.474 79 G HA2 -0.139 3.822 3.960 0.002 0.000 0.233 79 G HA3 -0.139 3.822 3.960 0.002 0.000 0.233 79 G C 0.701 175.602 174.900 0.002 0.000 1.278 79 G CA -0.408 44.694 45.100 0.002 0.000 0.861 79 G HN -0.061 8.231 8.290 0.003 0.000 0.567 80 L N 3.663 124.887 121.223 0.002 0.000 2.034 80 L HA -0.425 3.916 4.340 0.002 0.000 0.217 80 L C 1.711 178.582 176.870 0.002 0.000 1.077 80 L CA 3.234 58.075 54.840 0.002 0.000 0.769 80 L CB 0.035 42.095 42.059 0.002 0.000 0.890 80 L HN 0.337 8.568 8.230 0.002 0.000 0.435 81 K N -1.423 118.978 120.400 0.002 0.000 1.978 81 K HA -0.335 3.986 4.320 0.002 0.000 0.214 81 K C 1.674 178.275 176.600 0.002 0.000 1.049 81 K CA 3.720 60.008 56.287 0.002 0.000 0.939 81 K CB -0.836 31.665 32.500 0.002 0.000 0.721 81 K HN 0.095 8.353 8.250 0.002 -0.006 0.441 82 E N -1.861 118.340 120.200 0.002 0.000 2.108 82 E HA -0.378 4.088 4.350 0.002 -0.114 0.203 82 E C 2.459 179.060 176.600 0.003 0.000 1.022 82 E CA 3.569 59.970 56.400 0.002 0.000 0.823 82 E CB -0.484 29.218 29.700 0.003 0.000 0.744 82 E HN 0.195 8.556 8.360 0.002 0.000 0.456 83 A N -1.134 121.688 122.820 0.003 0.000 1.877 83 A HA -0.295 4.027 4.320 0.003 0.000 0.216 83 A C 1.817 179.402 177.584 0.003 0.000 1.186 83 A CA 3.258 55.297 52.037 0.003 0.000 0.620 83 A CB -0.788 18.214 19.000 0.003 0.000 0.822 83 A HN 0.542 8.696 8.150 0.003 -0.003 0.443 84 K N -0.956 119.446 120.400 0.002 0.000 1.991 84 K HA -0.458 3.863 4.320 0.002 0.000 0.212 84 K C 1.915 178.516 176.600 0.002 0.000 1.049 84 K CA 3.789 60.077 56.287 0.002 0.000 0.932 84 K CB -0.202 32.299 32.500 0.002 0.000 0.717 84 K HN -0.024 8.142 8.250 0.002 0.085 0.441 85 D N 0.116 120.517 120.400 0.002 0.000 2.104 85 D HA -0.330 4.311 4.640 0.002 0.000 0.194 85 D C 2.558 178.860 176.300 0.003 0.000 0.994 85 D CA 3.329 57.330 54.000 0.002 0.000 0.830 85 D CB -0.254 40.547 40.800 0.002 0.000 0.959 85 D HN -0.049 8.322 8.370 0.002 0.000 0.452 86 L N 0.386 121.611 121.223 0.003 0.000 1.978 86 L HA -0.377 3.965 4.340 0.003 0.000 0.218 86 L C 2.973 179.845 176.870 0.004 0.000 1.075 86 L CA 3.090 57.932 54.840 0.003 0.000 0.767 86 L CB 0.034 42.096 42.059 0.004 0.000 0.890 86 L HN 0.167 8.288 8.230 0.003 0.111 0.434 87 V N -0.745 119.171 119.914 0.003 0.000 2.332 87 V HA -0.523 3.599 4.120 0.004 0.000 0.248 87 V C 2.225 178.321 176.094 0.003 0.000 1.055 87 V CA 4.406 66.708 62.300 0.004 0.000 1.038 87 V CB -0.307 31.518 31.823 0.003 0.000 0.651 87 V HN 0.189 8.381 8.190 0.003 0.000 0.450 88 E N -0.971 119.231 120.200 0.003 0.000 2.418 88 E HA -0.189 4.162 4.350 0.002 0.000 0.197 88 E C 0.547 177.149 176.600 0.002 0.000 1.026 88 E CA 2.062 58.463 56.400 0.002 0.000 0.862 88 E CB -0.157 29.544 29.700 0.002 0.000 0.799 88 E HN 0.158 8.324 8.360 0.003 0.195 0.518 89 S N -2.327 113.374 115.700 0.003 0.000 2.583 89 S HA 0.030 4.501 4.470 0.002 0.000 0.239 89 S C -0.178 174.424 174.600 0.003 0.000 0.966 89 S CA -0.919 57.283 58.200 0.002 0.000 0.973 89 S CB 0.125 63.326 63.200 0.002 0.000 0.794 89 S HN -0.486 7.620 8.310 0.003 0.206 0.463 90 A N 2.356 125.178 122.820 0.003 0.000 2.555 90 A HA -0.073 4.347 4.320 0.004 -0.098 0.233 90 A C -0.988 176.598 177.584 0.003 0.000 1.060 90 A CA -0.720 51.319 52.037 0.004 0.000 0.759 90 A CB -0.412 18.590 19.000 0.004 0.000 0.995 90 A HN -0.784 7.286 8.150 0.003 0.082 0.506 91 P HA 0.358 4.980 4.420 0.005 -0.199 0.274 91 P C -1.869 175.433 177.300 0.005 0.000 1.231 91 P CA -0.638 62.465 63.100 0.005 0.000 0.790 91 P CB 1.302 33.005 31.700 0.005 0.000 0.951 92 A N 0.424 123.248 122.820 0.006 0.000 2.427 92 A HA 0.348 4.671 4.320 0.005 0.000 0.298 92 A C -2.037 175.552 177.584 0.009 0.000 1.036 92 A CA -0.473 51.568 52.037 0.006 0.000 0.701 92 A CB 2.794 21.797 19.000 0.006 0.000 1.250 92 A HN 0.186 8.340 8.150 0.007 0.000 0.412 93 A N 3.382 126.207 122.820 0.009 0.000 2.451 93 A HA -0.098 4.230 4.320 0.014 0.000 0.266 93 A C -0.679 176.912 177.584 0.012 0.000 1.119 93 A CA 0.285 52.329 52.037 0.012 0.000 0.786 93 A CB -0.438 18.568 19.000 0.011 0.000 1.061 93 A HN 0.445 8.599 8.150 0.007 0.000 0.503 94 L N 3.834 125.066 121.223 0.015 0.000 2.145 94 L HA -0.086 4.261 4.340 0.012 0.000 0.201 94 L C 0.352 177.232 176.870 0.017 0.000 1.075 94 L CA 2.016 56.864 54.840 0.015 0.000 0.773 94 L CB 0.865 42.932 42.059 0.015 0.000 0.936 94 L HN 1.042 9.170 8.230 0.018 0.112 0.451 95 K N -3.602 116.812 120.400 0.023 0.000 2.512 95 K HA 0.301 4.633 4.320 0.021 0.000 0.263 95 K C -2.067 174.553 176.600 0.033 0.000 0.966 95 K CA -1.308 54.995 56.287 0.027 0.000 0.851 95 K CB 3.776 36.293 32.500 0.029 0.000 1.395 95 K HN -0.614 7.652 8.250 0.027 0.000 0.440 96 E N 0.592 120.810 120.200 0.031 0.000 2.260 96 E HA 0.048 4.419 4.350 0.035 0.000 0.266 96 E C 0.082 176.702 176.600 0.034 0.000 0.887 96 E CA -0.500 55.917 56.400 0.030 0.000 0.777 96 E CB 2.210 31.920 29.700 0.016 0.000 1.205 96 E HN 0.309 8.685 8.360 0.028 0.000 0.414 97 G N 5.838 114.664 108.800 0.044 0.000 2.324 97 G HA2 -0.424 3.566 3.960 0.051 0.000 0.292 97 G HA3 -0.424 3.554 3.960 0.030 0.000 0.292 97 G C -0.880 174.060 174.900 0.068 0.000 1.079 97 G CA 0.787 45.916 45.100 0.049 0.000 1.026 97 G HN 0.380 8.914 8.290 0.047 -0.216 0.506 98 V N -5.860 114.113 119.914 0.099 0.000 2.881 98 V HA 0.479 4.636 4.120 0.061 0.000 0.316 98 V C -0.365 175.798 176.094 0.114 0.000 1.070 98 V CA -3.471 58.879 62.300 0.083 0.000 0.976 98 V CB 2.856 34.712 31.823 0.056 0.000 1.038 98 V HN -0.577 7.689 8.190 0.126 0.000 0.446 99 S N 0.965 116.700 115.700 0.058 0.000 2.558 99 S HA -0.124 4.392 4.470 0.075 0.000 0.288 99 S C 1.029 175.582 174.600 -0.077 0.000 1.318 99 S CA 0.687 58.901 58.200 0.024 0.000 1.056 99 S CB 1.055 64.252 63.200 -0.005 0.000 0.853 99 S HN 0.530 8.862 8.310 0.038 0.000 0.505 100 K N 5.109 125.359 120.400 -0.248 0.000 2.032 100 K HA -0.398 3.415 4.320 -0.844 0.000 0.209 100 K C 1.471 177.878 176.600 -0.321 0.000 1.048 100 K CA 3.977 59.887 56.287 -0.629 0.000 0.927 100 K CB -0.474 31.435 32.500 -0.986 0.000 0.712 100 K HN 0.689 8.835 8.250 -0.174 0.000 0.441 101 D N -2.920 117.362 120.400 -0.197 0.000 2.133 101 D HA -0.295 4.265 4.640 -0.133 0.000 0.195 101 D C 2.421 178.665 176.300 -0.092 0.000 0.997 101 D CA 3.881 57.807 54.000 -0.123 0.000 0.840 101 D CB -0.552 40.201 40.800 -0.078 0.000 0.947 101 D HN 0.336 8.604 8.370 -0.169 0.000 0.452 102 D N -0.110 120.246 120.400 -0.074 0.000 2.117 102 D HA -0.179 4.440 4.640 -0.036 0.000 0.198 102 D C 1.914 178.189 176.300 -0.043 0.000 0.982 102 D CA 2.781 56.756 54.000 -0.042 0.000 0.828 102 D CB -0.414 40.374 40.800 -0.020 0.000 0.967 102 D HN -0.760 7.481 8.370 -0.074 0.086 0.464 103 A N 0.170 122.954 122.820 -0.060 0.000 1.883 103 A HA -0.384 3.934 4.320 -0.003 0.000 0.217 103 A C 1.726 179.281 177.584 -0.049 0.000 1.186 103 A CA 3.545 55.559 52.037 -0.039 0.000 0.624 103 A CB -0.586 18.391 19.000 -0.037 0.000 0.822 103 A HN 0.241 8.262 8.150 -0.087 0.076 0.444 104 E N -1.822 118.324 120.200 -0.090 0.000 2.274 104 E HA -0.287 4.031 4.350 -0.054 0.000 0.194 104 E C 1.995 178.567 176.600 -0.046 0.000 0.996 104 E CA 2.371 58.728 56.400 -0.072 0.000 0.840 104 E CB -0.047 29.594 29.700 -0.099 0.000 0.772 104 E HN 0.367 8.646 8.360 -0.135 0.000 0.491 105 A N 0.442 123.236 122.820 -0.044 0.000 1.855 105 A HA -0.205 4.097 4.320 -0.030 0.000 0.215 105 A C 2.274 179.846 177.584 -0.020 0.000 1.191 105 A CA 3.085 55.104 52.037 -0.030 0.000 0.613 105 A CB -0.756 18.227 19.000 -0.029 0.000 0.829 105 A HN -0.274 7.689 8.150 -0.053 0.155 0.442 106 L N -1.667 119.547 121.223 -0.016 0.000 2.056 106 L HA -0.285 4.051 4.340 -0.007 0.000 0.207 106 L C 1.521 178.387 176.870 -0.006 0.000 1.078 106 L CA 2.629 57.464 54.840 -0.008 0.000 0.749 106 L CB -0.288 41.769 42.059 -0.002 0.000 0.901 106 L HN -0.454 7.765 8.230 -0.018 0.000 0.433 107 K N -0.546 119.849 120.400 -0.008 0.000 2.020 107 K HA -0.567 3.754 4.320 0.001 0.000 0.212 107 K C 2.077 178.673 176.600 -0.006 0.000 1.050 107 K CA 4.027 60.311 56.287 -0.005 0.000 0.929 107 K CB -0.078 32.418 32.500 -0.006 0.000 0.714 107 K HN -0.017 8.226 8.250 -0.013 0.000 0.443 108 K N -2.997 117.396 120.400 -0.012 0.000 2.147 108 K HA -0.207 4.262 4.320 -0.009 -0.154 0.205 108 K C 2.256 178.852 176.600 -0.008 0.000 1.049 108 K CA 2.884 59.165 56.287 -0.011 0.000 0.936 108 K CB -0.566 31.925 32.500 -0.015 0.000 0.722 108 K HN 0.070 8.202 8.250 -0.017 0.108 0.446 109 A N 0.332 123.148 122.820 -0.007 0.000 1.902 109 A HA -0.200 4.117 4.320 -0.005 0.000 0.217 109 A C 2.340 179.923 177.584 -0.003 0.000 1.181 109 A CA 2.817 54.851 52.037 -0.005 0.000 0.623 109 A CB -0.815 18.182 19.000 -0.005 0.000 0.818 109 A HN -0.509 7.512 8.150 -0.009 0.125 0.443 110 L N -2.526 118.696 121.223 -0.002 0.000 2.046 110 L HA -0.436 3.904 4.340 0.001 0.000 0.208 110 L C 2.530 179.400 176.870 0.000 0.000 1.077 110 L CA 3.582 58.422 54.840 0.000 0.000 0.747 110 L CB -0.983 41.077 42.059 0.002 0.000 0.896 110 L HN 0.307 8.449 8.230 -0.002 0.087 0.432 111 E N -0.570 119.629 120.200 -0.001 0.000 2.077 111 E HA -0.365 3.985 4.350 0.000 0.000 0.193 111 E C 2.900 179.499 176.600 -0.001 0.000 0.989 111 E CA 2.854 59.253 56.400 -0.001 0.000 0.800 111 E CB -0.231 29.468 29.700 -0.002 0.000 0.746 111 E HN -0.095 8.190 8.360 -0.002 0.073 0.452 112 E N -1.764 118.434 120.200 -0.002 0.000 2.118 112 E HA -0.280 4.068 4.350 -0.003 0.000 0.195 112 E C 1.744 178.343 176.600 -0.002 0.000 0.992 112 E CA 2.546 58.944 56.400 -0.002 0.000 0.804 112 E CB -0.405 29.293 29.700 -0.003 0.000 0.741 112 E HN -0.087 8.095 8.360 -0.003 0.176 0.458 113 A N -3.269 119.551 122.820 -0.001 0.000 1.975 113 A HA 0.009 4.329 4.320 -0.001 0.000 0.215 113 A C 0.188 177.772 177.584 0.000 0.000 1.170 113 A CA 0.423 52.460 52.037 -0.000 0.000 0.656 113 A CB 1.006 20.006 19.000 -0.000 0.000 0.821 113 A HN -0.538 7.496 8.150 -0.001 0.116 0.449 114 G N -2.640 106.160 108.800 0.000 0.000 2.683 114 G HA2 -0.305 3.715 3.960 0.001 0.000 0.234 114 G HA3 -0.305 3.655 3.960 0.001 0.000 0.234 114 G C -2.189 172.712 174.900 0.002 0.000 1.135 114 G CA -0.329 44.772 45.100 0.001 0.000 0.975 114 G HN -0.048 8.030 8.290 0.000 0.212 0.511 115 A N -0.592 122.229 122.820 0.002 0.000 2.430 115 A HA 0.752 5.073 4.320 0.003 0.000 0.300 115 A C -2.066 175.520 177.584 0.004 0.000 1.124 115 A CA -1.742 50.297 52.037 0.003 0.000 0.766 115 A CB 3.095 22.097 19.000 0.003 0.000 1.328 115 A HN -0.462 7.598 8.150 0.002 0.091 0.424 116 E N 0.341 120.543 120.200 0.005 0.000 2.115 116 E HA 0.282 4.636 4.350 0.006 0.000 0.282 116 E C -1.322 175.282 176.600 0.008 0.000 0.987 116 E CA -1.392 55.012 56.400 0.006 0.000 0.797 116 E CB 1.061 30.765 29.700 0.006 0.000 1.086 116 E HN 0.307 8.568 8.360 0.005 0.102 0.397 117 V N 4.808 124.728 119.914 0.010 0.000 2.994 117 V HA 0.436 4.654 4.120 0.012 -0.091 0.318 117 V C -0.789 175.315 176.094 0.017 0.000 1.085 117 V CA -2.206 60.102 62.300 0.013 0.000 0.998 117 V CB 2.876 34.706 31.823 0.013 0.000 1.063 117 V HN 0.300 8.495 8.190 0.009 0.000 0.447 118 E N 2.195 122.408 120.200 0.022 0.000 2.246 118 E HA 0.294 4.659 4.350 0.025 0.000 0.266 118 E C -2.033 174.591 176.600 0.041 0.000 0.880 118 E CA -1.597 54.819 56.400 0.026 0.000 0.762 118 E CB 3.366 33.078 29.700 0.020 0.000 1.180 118 E HN 0.568 8.942 8.360 0.022 0.000 0.416 119 V N 5.249 125.195 119.914 0.052 0.000 2.409 119 V HA 0.663 5.018 4.120 0.097 -0.177 0.291 119 V C -0.359 175.783 176.094 0.079 0.000 1.020 119 V CA -1.428 60.925 62.300 0.088 0.000 0.848 119 V CB 0.775 32.663 31.823 0.109 0.000 0.990 119 V HN 0.429 8.646 8.190 0.045 0.000 0.430 120 K N 0.000 120.441 120.400 0.068 0.000 2.780 120 K HA 0.000 4.325 4.320 0.008 0.000 0.191 120 K CA 0.000 56.293 56.287 0.009 0.000 0.838 120 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 120 K HN 0.000 8.300 8.250 0.084 0.000 0.543