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 1kmt_1_A DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAA AYEFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 4.331 4.320 0.018 0.000 0.244 65 A C 0.000 177.596 177.584 0.020 0.000 1.274 65 A CA 0.000 52.048 52.037 0.018 0.000 0.836 65 A CB 0.000 19.009 19.000 0.014 0.000 0.831 66 M N 3.469 123.083 119.600 0.022 0.000 2.286 66 M HA -0.043 4.450 4.480 0.023 0.000 0.365 66 M C -0.357 175.961 176.300 0.029 0.000 1.443 66 M CA -0.175 55.140 55.300 0.025 0.000 0.951 66 M CB 0.827 33.444 32.600 0.028 0.000 1.961 66 M HN -0.388 7.915 8.290 0.022 0.000 0.468 67 V N 3.123 123.054 119.914 0.027 0.000 2.681 67 V HA 0.028 4.165 4.120 0.028 0.000 0.306 67 V C -1.386 174.733 176.094 0.041 0.000 1.077 67 V CA -2.180 60.138 62.300 0.030 0.000 1.224 67 V CB -0.797 31.042 31.823 0.026 0.000 0.879 67 V HN 0.231 8.436 8.190 0.024 0.000 0.494 68 P HA 0.079 4.541 4.420 0.070 0.000 0.268 68 P C -1.281 176.059 177.300 0.066 0.000 1.204 68 P CA -0.344 62.794 63.100 0.063 0.000 0.768 68 P CB 1.204 32.943 31.700 0.065 0.000 0.842 69 N N 0.747 119.496 118.700 0.082 0.000 2.106 69 N HA -0.171 4.614 4.740 0.074 0.000 0.188 69 N C -1.068 174.484 175.510 0.071 0.000 1.029 69 N CA 2.178 55.277 53.050 0.081 0.000 0.848 69 N CB 0.300 38.844 38.487 0.095 0.000 1.007 69 N HN 0.139 8.575 8.380 0.094 0.000 0.423 70 V N -1.583 118.362 119.914 0.051 0.000 2.459 70 V HA 0.552 4.894 4.120 0.027 -0.205 0.295 70 V C -0.487 175.619 176.094 0.020 0.000 1.029 70 V CA -1.422 60.868 62.300 -0.017 0.000 0.874 70 V CB 1.655 33.279 31.823 -0.332 0.000 0.985 70 V HN -0.552 7.688 8.190 0.083 0.000 0.438 71 V N 8.026 127.951 119.914 0.018 0.000 2.409 71 V HA 0.194 4.318 4.120 0.006 0.000 0.290 71 V C -1.584 174.481 176.094 -0.048 0.000 1.017 71 V CA -2.150 60.149 62.300 -0.002 0.000 0.841 71 V CB 2.417 34.241 31.823 0.001 0.000 1.003 71 V HN 0.382 8.598 8.190 0.043 0.000 0.426 72 V N 8.283 128.129 119.914 -0.113 0.000 2.432 72 V HA 0.020 3.996 4.120 -0.240 0.000 0.271 72 V C 0.233 176.210 176.094 -0.196 0.000 1.046 72 V CA 0.154 62.316 62.300 -0.231 0.000 0.945 72 V CB -0.299 31.325 31.823 -0.332 0.000 0.992 72 V HN 0.516 8.659 8.190 -0.079 0.000 0.471 73 T N 0.948 115.393 114.554 -0.181 0.000 2.978 73 T HA 0.138 4.402 4.350 -0.144 0.000 0.248 73 T C -0.159 174.424 174.700 -0.196 0.000 1.018 73 T CA 0.036 62.041 62.100 -0.158 0.000 1.026 73 T CB 2.065 70.864 68.868 -0.114 0.000 1.032 73 T HN 0.438 8.578 8.240 -0.166 0.000 0.485 74 G N 0.772 109.430 108.800 -0.235 0.000 2.720 74 G HA2 0.487 4.471 3.960 -0.262 0.000 0.295 74 G HA3 0.487 4.334 3.960 -0.188 0.000 0.295 74 G C -3.710 171.027 174.900 -0.271 0.000 1.437 74 G CA 0.229 45.185 45.100 -0.241 0.000 0.886 74 G HN -0.740 7.408 8.290 -0.236 0.000 0.509 75 L N 1.431 122.476 121.223 -0.297 0.000 2.365 75 L HA 1.071 5.500 4.340 -0.177 -0.195 0.273 75 L C -1.959 174.776 176.870 -0.225 0.000 1.000 75 L CA -2.030 52.665 54.840 -0.241 0.000 0.819 75 L CB 3.788 45.681 42.059 -0.276 0.000 1.284 75 L HN -0.025 8.011 8.230 -0.323 0.000 0.418 76 T N 6.929 121.369 114.554 -0.191 0.000 2.881 76 T HA 0.594 4.976 4.350 -0.255 -0.184 0.290 76 T C -1.948 172.633 174.700 -0.198 0.000 1.000 76 T CA -0.618 61.356 62.100 -0.209 0.000 0.978 76 T CB 2.557 71.329 68.868 -0.160 0.000 0.997 76 T HN 0.460 8.606 8.240 -0.156 0.000 0.443 77 L N 8.987 130.030 121.223 -0.299 0.000 2.268 77 L HA 0.281 4.736 4.340 -0.016 -0.125 0.289 77 L C -1.267 175.536 176.870 -0.112 0.000 1.064 77 L CA -1.112 53.629 54.840 -0.165 0.000 0.824 77 L CB 0.567 42.463 42.059 -0.272 0.000 1.202 77 L HN 0.316 8.271 8.230 -0.458 0.000 0.433 78 V N 8.852 128.762 119.914 -0.007 0.000 2.408 78 V HA 0.015 4.100 4.120 -0.058 0.000 0.267 78 V C -1.820 174.311 176.094 0.062 0.000 1.047 78 V CA -0.452 61.840 62.300 -0.012 0.000 0.937 78 V CB -0.513 31.295 31.823 -0.025 0.000 0.999 78 V HN 0.366 8.581 8.190 0.042 0.000 0.472 79 C N 7.346 126.660 119.300 0.023 0.000 2.887 79 C HA 0.357 4.887 4.460 0.117 0.000 0.379 79 C C 0.682 175.668 174.990 -0.008 0.000 1.064 79 C CA -0.651 58.415 59.018 0.080 0.000 1.282 79 C CB 1.090 28.934 27.740 0.173 0.000 1.749 79 C HN 0.757 8.968 8.230 -0.031 0.000 0.489 80 S N 7.874 123.574 115.700 -0.001 0.000 2.474 80 S HA -0.156 4.270 4.470 -0.073 0.000 0.235 80 S C 0.772 175.325 174.600 -0.078 0.000 0.997 80 S CA 2.077 60.250 58.200 -0.045 0.000 0.949 80 S CB -0.249 62.935 63.200 -0.028 0.000 0.766 80 S HN 0.514 8.841 8.310 0.027 0.000 0.517 81 S N 1.100 116.778 115.700 -0.038 0.000 2.558 81 S HA 0.047 4.458 4.470 -0.097 0.000 0.217 81 S C -0.279 173.997 174.600 -0.540 0.000 0.975 81 S CA 0.053 58.199 58.200 -0.090 0.000 0.912 81 S CB 0.620 63.942 63.200 0.204 0.000 0.776 81 S HN -0.328 7.977 8.310 0.041 0.030 0.526 82 A N 2.451 124.864 122.820 -0.678 0.000 2.462 82 A HA 0.047 2.833 4.320 -2.557 0.000 0.243 82 A C -1.534 175.580 177.584 -0.784 0.000 1.076 82 A CA -1.099 50.186 52.037 -1.253 0.000 0.773 82 A CB -0.154 18.455 19.000 -0.652 0.000 1.010 82 A HN -0.673 7.212 8.150 -0.382 0.036 0.493 83 P HA -0.087 4.114 4.420 -0.365 0.000 0.223 83 P C -0.798 176.356 177.300 -0.244 0.000 1.151 83 P CA 0.625 63.484 63.100 -0.401 0.000 0.787 83 P CB 0.504 32.031 31.700 -0.287 0.000 0.788 84 G N -1.021 107.642 108.800 -0.228 0.000 2.649 84 G HA2 0.288 4.164 3.960 -0.139 0.000 0.290 84 G HA3 0.288 4.183 3.960 -0.108 0.000 0.290 84 G C -3.095 171.714 174.900 -0.151 0.000 1.426 84 G CA -0.818 44.194 45.100 -0.147 0.000 0.794 84 G HN -0.490 7.611 8.290 -0.272 0.026 0.483 85 P HA -0.017 4.306 4.420 -0.162 0.000 0.271 85 P C -1.753 175.445 177.300 -0.170 0.000 1.216 85 P CA 0.080 63.096 63.100 -0.140 0.000 0.776 85 P CB 0.624 32.262 31.700 -0.103 0.000 0.881 86 L N 4.593 125.634 121.223 -0.304 0.000 2.384 86 L HA 0.338 4.372 4.340 -0.510 0.000 0.261 86 L C -1.398 175.109 176.870 -0.605 0.000 1.024 86 L CA -0.549 53.898 54.840 -0.656 0.000 0.899 86 L CB 0.020 41.485 42.059 -0.989 0.000 1.243 86 L HN 0.409 8.461 8.230 -0.296 0.000 0.449 87 E N 1.373 121.457 120.200 -0.193 0.000 2.292 87 E HA 0.654 5.087 4.350 -0.166 -0.182 0.272 87 E C -1.271 175.350 176.600 0.034 0.000 0.881 87 E CA -1.507 54.840 56.400 -0.089 0.000 0.754 87 E CB 4.175 33.820 29.700 -0.092 0.000 1.201 87 E HN 0.044 8.397 8.360 -0.012 0.000 0.425 88 L N 2.461 123.610 121.223 -0.123 0.000 2.322 88 L HA 0.365 4.524 4.340 -0.302 0.000 0.281 88 L C -1.292 175.446 176.870 -0.219 0.000 1.014 88 L CA -1.309 53.331 54.840 -0.333 0.000 0.815 88 L CB 2.470 44.057 42.059 -0.787 0.000 1.247 88 L HN 0.526 8.652 8.230 -0.173 0.000 0.421 89 D N 3.209 123.574 120.400 -0.058 0.000 2.411 89 D HA 0.116 4.710 4.640 -0.077 0.000 0.225 89 D C 0.803 177.140 176.300 0.063 0.000 1.156 89 D CA -1.280 52.713 54.000 -0.013 0.000 0.874 89 D CB -0.271 40.544 40.800 0.026 0.000 1.034 89 D HN 0.369 8.749 8.370 0.018 0.000 0.502 90 L N 4.282 125.446 121.223 -0.099 0.000 2.610 90 L HA -0.001 4.331 4.340 -0.014 0.000 0.232 90 L C 0.920 177.736 176.870 -0.090 0.000 1.149 90 L CA 0.865 55.615 54.840 -0.149 0.000 0.872 90 L CB -0.316 41.451 42.059 -0.485 0.000 0.992 90 L HN 0.166 8.192 8.230 -0.176 0.098 0.447 91 T N -4.793 109.727 114.554 -0.057 0.000 3.107 91 T HA 0.021 4.345 4.350 -0.043 0.000 0.249 91 T C 0.752 175.436 174.700 -0.026 0.000 1.096 91 T CA 0.064 62.139 62.100 -0.041 0.000 1.012 91 T CB 1.021 69.865 68.868 -0.040 0.000 0.977 91 T HN -0.351 8.109 8.240 -0.053 -0.252 0.527 92 G N 2.036 110.829 108.800 -0.012 0.000 2.574 92 G HA2 0.015 3.960 3.960 -0.026 0.000 0.248 92 G HA3 0.015 3.978 3.960 0.005 0.000 0.248 92 G C -1.449 173.388 174.900 -0.104 0.000 1.422 92 G CA -1.052 44.032 45.100 -0.026 0.000 1.051 92 G HN -0.630 7.615 8.290 0.017 0.055 0.560 93 D N -0.470 119.843 120.400 -0.146 0.000 2.383 93 D HA -0.029 4.508 4.640 -0.172 0.000 0.245 93 D C 1.014 177.004 176.300 -0.516 0.000 1.263 93 D CA -0.207 53.661 54.000 -0.221 0.000 0.936 93 D CB -0.773 39.942 40.800 -0.142 0.000 1.053 93 D HN 0.105 8.414 8.370 -0.101 0.000 0.507 94 L N 5.426 126.358 121.223 -0.485 0.000 2.141 94 L HA -0.281 3.126 4.340 -1.555 0.000 0.209 94 L C 1.811 178.329 176.870 -0.586 0.000 1.094 94 L CA 2.367 56.751 54.840 -0.761 0.000 0.763 94 L CB -0.075 41.859 42.059 -0.208 0.000 0.908 94 L HN 0.094 8.147 8.230 -0.295 0.000 0.437 95 E N -1.479 118.551 120.200 -0.284 0.000 2.204 95 E HA -0.283 4.019 4.350 -0.080 0.000 0.195 95 E C 2.382 178.904 176.600 -0.130 0.000 0.990 95 E CA 2.348 58.664 56.400 -0.139 0.000 0.821 95 E CB -0.960 28.694 29.700 -0.077 0.000 0.750 95 E HN -0.319 8.034 8.360 -0.232 -0.133 0.477 96 S N 0.130 115.707 115.700 -0.205 0.000 2.419 96 S HA -0.230 4.226 4.470 -0.023 0.000 0.233 96 S C 1.980 176.632 174.600 0.087 0.000 1.016 96 S CA 2.730 60.891 58.200 -0.065 0.000 0.974 96 S CB -0.288 62.880 63.200 -0.053 0.000 0.786 96 S HN -0.556 7.552 8.310 -0.299 0.022 0.492 97 F N 1.825 121.810 119.950 0.058 0.000 2.269 97 F HA -0.062 4.481 4.527 0.027 0.000 0.301 97 F C 2.166 178.009 175.800 0.072 0.000 1.082 97 F CA -0.133 57.908 58.000 0.070 0.000 1.360 97 F CB -1.293 37.802 39.000 0.158 0.000 1.041 97 F HN -0.633 7.462 8.300 -0.302 0.024 0.512 98 K N -1.651 118.882 120.400 0.221 0.000 2.362 98 K HA -0.183 4.230 4.320 0.156 0.000 0.200 98 K C 0.926 177.579 176.600 0.088 0.000 1.046 98 K CA 2.231 58.599 56.287 0.136 0.000 0.952 98 K CB -0.415 32.133 32.500 0.080 0.000 0.753 98 K HN -0.452 7.869 8.250 0.163 0.027 0.466 99 K N -3.377 117.075 120.400 0.086 0.000 2.374 99 K HA 0.001 4.348 4.320 0.046 0.000 0.196 99 K C -0.389 176.247 176.600 0.059 0.000 1.023 99 K CA 0.210 56.532 56.287 0.058 0.000 1.103 99 K CB 0.575 33.103 32.500 0.046 0.000 0.848 99 K HN -0.581 7.689 8.250 0.100 0.040 0.528 100 Q N -1.129 118.713 119.800 0.070 0.000 2.416 100 Q HA 0.276 4.636 4.340 0.033 0.000 0.279 100 Q C -2.051 173.944 176.000 -0.009 0.000 1.101 100 Q CA -0.953 54.868 55.803 0.030 0.000 0.830 100 Q CB 3.063 31.817 28.738 0.026 0.000 1.402 100 Q HN -0.617 7.545 8.270 0.097 0.166 0.445 101 S N -1.220 114.455 115.700 -0.042 0.000 2.537 101 S HA 0.219 4.799 4.470 -0.074 -0.154 0.270 101 S C -1.291 173.314 174.600 0.009 0.000 1.142 101 S CA -0.944 57.238 58.200 -0.031 0.000 0.870 101 S CB 1.749 64.983 63.200 0.057 0.000 1.112 101 S HN -0.057 8.240 8.310 -0.022 0.000 0.466 102 F N 4.300 124.363 119.950 0.189 0.000 2.404 102 F HA 0.216 4.826 4.527 0.139 0.000 0.345 102 F C -0.704 175.181 175.800 0.142 0.000 1.110 102 F CA -1.262 56.836 58.000 0.163 0.000 1.130 102 F CB 1.061 40.176 39.000 0.192 0.000 1.129 102 F HN 0.156 8.528 8.300 0.120 0.000 0.500 103 V N 2.890 123.011 119.914 0.346 0.000 2.465 103 V HA 0.352 4.774 4.120 0.167 -0.202 0.279 103 V C -0.630 175.602 176.094 0.229 0.000 1.045 103 V CA -1.266 61.171 62.300 0.229 0.000 0.938 103 V CB 0.651 32.605 31.823 0.219 0.000 0.986 103 V HN 0.286 8.696 8.190 0.366 0.000 0.467 104 L N 6.056 127.284 121.223 0.010 0.000 2.365 104 L HA 0.393 4.606 4.340 -0.213 0.000 0.273 104 L C -1.151 175.377 176.870 -0.569 0.000 1.000 104 L CA -2.208 52.484 54.840 -0.247 0.000 0.819 104 L CB 3.421 45.348 42.059 -0.220 0.000 1.284 104 L HN 0.174 8.397 8.230 -0.012 0.000 0.418 105 K N 3.548 123.170 120.400 -1.297 0.000 2.401 105 K HA -0.026 4.004 4.320 -0.741 -0.154 0.278 105 K C 0.318 176.626 176.600 -0.487 0.000 1.018 105 K CA 0.077 55.765 56.287 -0.999 0.000 0.981 105 K CB 0.729 32.305 32.500 -1.539 0.000 0.933 105 K HN 0.283 7.155 8.250 -2.296 0.000 0.477 106 E N 5.287 125.312 120.200 -0.292 0.000 2.481 106 E HA -0.349 4.010 4.350 -0.134 -0.089 0.263 106 E C 0.597 177.131 176.600 -0.110 0.000 0.992 106 E CA 1.236 57.544 56.400 -0.153 0.000 0.938 106 E CB -0.146 29.497 29.700 -0.094 0.000 0.933 106 E HN -0.113 8.082 8.360 -0.276 0.000 0.453 107 G N 2.452 111.223 108.800 -0.047 0.000 2.184 107 G HA2 -0.374 3.773 3.960 0.014 0.000 0.264 107 G HA3 -0.374 3.582 3.960 -0.007 0.000 0.264 107 G C -0.057 174.863 174.900 0.032 0.000 0.975 107 G CA 0.450 45.549 45.100 -0.002 0.000 0.642 107 G HN 0.119 8.386 8.290 -0.039 0.000 0.536 108 V N -2.761 117.172 119.914 0.032 0.000 2.811 108 V HA 0.140 4.325 4.120 0.108 0.000 0.302 108 V C -0.413 175.804 176.094 0.204 0.000 1.063 108 V CA -1.390 60.979 62.300 0.115 0.000 1.088 108 V CB 0.661 32.578 31.823 0.156 0.000 0.982 108 V HN -0.913 7.200 8.190 -0.025 0.062 0.485 109 E N 4.010 124.319 120.200 0.183 0.000 2.331 109 E HA 0.681 5.326 4.350 0.140 -0.211 0.272 109 E C -0.268 176.491 176.600 0.264 0.000 1.036 109 E CA -0.027 56.471 56.400 0.162 0.000 0.864 109 E CB 1.199 30.943 29.700 0.073 0.000 1.035 109 E HN 0.079 8.532 8.360 0.154 0.000 0.408 110 Y N -0.614 119.720 120.300 0.057 0.000 2.725 110 Y HA 0.672 5.358 4.550 0.046 -0.109 0.333 110 Y C -2.758 173.165 175.900 0.039 0.000 1.242 110 Y CA -1.793 56.340 58.100 0.055 0.000 1.059 110 Y CB 2.640 41.151 38.460 0.085 0.000 1.306 110 Y HN 0.445 8.658 8.280 -0.112 0.000 0.454 111 R N -3.475 117.061 120.500 0.059 0.000 2.836 111 R HA 0.492 4.718 4.340 -0.189 0.000 0.269 111 R C -1.825 174.543 176.300 0.113 0.000 1.010 111 R CA -1.466 54.603 56.100 -0.052 0.000 0.930 111 R CB 5.175 35.426 30.300 -0.081 0.000 1.218 111 R HN 0.074 8.472 8.270 0.214 0.000 0.473 112 I N -0.296 120.301 120.570 0.045 0.000 2.404 112 I HA 0.609 4.996 4.170 0.093 -0.161 0.293 112 I C -1.366 174.715 176.117 -0.060 0.000 0.992 112 I CA -3.016 58.329 61.300 0.075 0.000 1.149 112 I CB 1.569 39.703 38.000 0.223 0.000 1.315 112 I HN 0.472 8.662 8.210 -0.033 0.000 0.446 113 K N 7.414 127.774 120.400 -0.067 0.000 2.307 113 K HA 0.791 5.282 4.320 -0.109 -0.237 0.263 113 K C -1.389 175.181 176.600 -0.049 0.000 0.973 113 K CA -1.825 54.413 56.287 -0.082 0.000 0.846 113 K CB 2.764 35.209 32.500 -0.091 0.000 1.100 113 K HN 0.446 8.660 8.250 -0.060 0.000 0.438 114 I N 7.247 127.840 120.570 0.040 0.000 2.339 114 I HA 0.571 4.895 4.170 -0.046 -0.182 0.290 114 I C -0.943 175.255 176.117 0.136 0.000 0.994 114 I CA -3.050 58.276 61.300 0.044 0.000 1.191 114 I CB 0.795 38.817 38.000 0.037 0.000 1.343 114 I HN 0.521 8.807 8.210 0.126 0.000 0.458 115 S N 7.976 123.681 115.700 0.008 0.000 2.462 115 S HA 0.933 5.583 4.470 -0.044 -0.207 0.294 115 S C -0.780 173.820 174.600 0.000 0.000 1.144 115 S CA -0.847 57.333 58.200 -0.033 0.000 1.088 115 S CB 1.557 64.692 63.200 -0.109 0.000 1.009 115 S HN 0.205 8.474 8.310 -0.068 0.000 0.484 116 F N 1.517 121.373 119.950 -0.156 0.000 2.711 116 F HA 0.811 5.322 4.527 -0.233 -0.124 0.313 116 F C -2.644 173.130 175.800 -0.043 0.000 1.141 116 F CA -1.937 55.945 58.000 -0.197 0.000 0.941 116 F CB 3.024 41.786 39.000 -0.396 0.000 1.349 116 F HN 0.622 8.714 8.300 -0.346 0.000 0.464 117 R N -2.410 118.157 120.500 0.111 0.000 2.686 117 R HA 0.436 4.785 4.340 0.015 0.000 0.286 117 R C -2.062 174.372 176.300 0.224 0.000 0.969 117 R CA -1.910 54.237 56.100 0.079 0.000 0.898 117 R CB 4.119 34.421 30.300 0.003 0.000 1.183 117 R HN 0.328 8.699 8.270 0.167 0.000 0.456 118 V N 3.474 123.545 119.914 0.263 0.000 2.409 118 V HA 0.572 4.999 4.120 0.187 -0.195 0.291 118 V C -0.804 175.383 176.094 0.155 0.000 1.020 118 V CA -1.528 60.914 62.300 0.236 0.000 0.848 118 V CB 1.232 33.246 31.823 0.318 0.000 0.990 118 V HN 0.538 8.898 8.190 0.283 0.000 0.430 119 N N 6.745 125.508 118.700 0.105 0.000 2.454 119 N HA 0.185 4.961 4.740 0.060 0.000 0.177 119 N C 0.463 176.012 175.510 0.066 0.000 1.049 119 N CA 1.663 54.755 53.050 0.070 0.000 0.887 119 N CB 1.627 40.144 38.487 0.051 0.000 1.095 119 N HN 0.708 9.146 8.380 0.101 0.003 0.446 120 R N -3.686 116.859 120.500 0.074 0.000 2.551 120 R HA 0.155 4.528 4.340 0.055 0.000 0.202 120 R C -1.054 175.287 176.300 0.067 0.000 0.861 120 R CA 0.613 56.751 56.100 0.063 0.000 1.018 120 R CB 3.832 34.165 30.300 0.055 0.000 1.435 120 R HN -0.006 8.648 8.270 0.084 -0.333 0.659 121 E N -1.227 119.020 120.200 0.079 0.000 2.437 121 E HA 0.139 4.532 4.350 0.071 0.000 0.280 121 E C -1.502 175.149 176.600 0.085 0.000 1.044 121 E CA -1.350 55.094 56.400 0.074 0.000 0.826 121 E CB 2.262 31.999 29.700 0.060 0.000 1.358 121 E HN -0.418 8.285 8.360 0.087 -0.290 0.459 122 I N 0.535 121.149 120.570 0.072 0.000 2.815 122 I HA -0.194 4.233 4.170 0.084 -0.206 0.291 122 I C 0.195 176.352 176.117 0.066 0.000 1.209 122 I CA 1.142 62.483 61.300 0.068 0.000 1.431 122 I CB 0.501 38.525 38.000 0.040 0.000 1.351 122 I HN 0.227 8.474 8.210 0.062 0.000 0.585 123 V N 6.923 126.879 119.914 0.070 0.000 2.459 123 V HA 0.354 4.517 4.120 0.072 0.000 0.295 123 V C -1.622 174.481 176.094 0.015 0.000 1.029 123 V CA -1.220 61.120 62.300 0.066 0.000 0.874 123 V CB 2.224 34.100 31.823 0.088 0.000 0.985 123 V HN 0.122 8.360 8.190 0.080 0.000 0.438 124 S N 4.929 120.635 115.700 0.009 0.000 2.456 124 S HA 0.104 4.538 4.470 -0.060 0.000 0.316 124 S C 0.668 175.245 174.600 -0.039 0.000 1.089 124 S CA -1.532 56.650 58.200 -0.030 0.000 1.101 124 S CB 0.695 63.885 63.200 -0.017 0.000 0.995 124 S HN 0.413 8.742 8.310 0.033 0.000 0.468 125 G N 7.267 116.022 108.800 -0.075 0.000 2.272 125 G HA2 -0.489 3.418 3.960 -0.087 0.000 0.280 125 G HA3 -0.489 3.747 3.960 -0.065 -0.315 0.280 125 G C -0.146 174.691 174.900 -0.106 0.000 1.067 125 G CA 0.362 45.414 45.100 -0.080 0.000 0.902 125 G HN 0.508 8.738 8.290 -0.099 0.000 0.500 126 M N -0.527 118.995 119.600 -0.130 0.000 2.250 126 M HA -0.295 4.211 4.480 -0.256 -0.179 0.337 126 M C -0.503 175.586 176.300 -0.352 0.000 1.161 126 M CA 1.974 57.109 55.300 -0.276 0.000 1.088 126 M CB 0.693 33.087 32.600 -0.344 0.000 1.639 126 M HN -0.265 7.965 8.290 -0.100 0.000 0.447 127 K N 1.718 121.833 120.400 -0.474 0.000 2.501 127 K HA 0.661 5.000 4.320 -0.273 -0.183 0.252 127 K C -2.193 174.185 176.600 -0.371 0.000 0.934 127 K CA -1.345 54.742 56.287 -0.333 0.000 0.797 127 K CB 4.623 37.011 32.500 -0.187 0.000 1.270 127 K HN 0.176 7.985 8.250 -0.580 0.093 0.431 128 Y N 7.056 127.176 120.300 -0.299 0.000 2.364 128 Y HA 0.706 5.341 4.550 -0.130 -0.163 0.340 128 Y C -2.352 173.631 175.900 0.137 0.000 0.975 128 Y CA -2.316 55.736 58.100 -0.079 0.000 1.089 128 Y CB 3.287 41.763 38.460 0.027 0.000 1.192 128 Y HN 0.233 8.502 8.280 -0.018 0.000 0.454 129 I N 6.792 127.096 120.570 -0.444 0.000 2.465 129 I HA 0.481 4.680 4.170 -0.230 -0.167 0.291 129 I C -1.768 174.048 176.117 -0.502 0.000 1.014 129 I CA -1.364 59.723 61.300 -0.354 0.000 1.093 129 I CB 3.680 41.526 38.000 -0.256 0.000 1.267 129 I HN 0.673 8.614 8.210 -0.449 0.000 0.431 130 Q N 4.930 124.596 119.800 -0.223 0.000 2.321 130 Q HA 0.647 5.079 4.340 -0.151 -0.182 0.270 130 Q C -1.389 174.699 176.000 0.148 0.000 1.032 130 Q CA -1.656 54.103 55.803 -0.073 0.000 0.784 130 Q CB 3.473 32.266 28.738 0.091 0.000 1.264 130 Q HN 0.428 8.635 8.270 -0.105 0.000 0.448 131 H N 6.105 125.119 119.070 -0.093 0.000 2.511 131 H HA 0.689 5.321 4.556 -0.172 -0.179 0.328 131 H C -0.347 174.905 175.328 -0.128 0.000 1.044 131 H CA -2.236 53.729 56.048 -0.138 0.000 1.212 131 H CB 2.915 32.605 29.762 -0.121 0.000 1.428 131 H HN 0.723 9.054 8.280 0.085 0.000 0.483 132 T N 6.385 120.873 114.554 -0.111 0.000 2.829 132 T HA 0.613 5.154 4.350 0.053 -0.159 0.282 132 T C -1.058 173.529 174.700 -0.188 0.000 0.990 132 T CA -0.186 61.885 62.100 -0.048 0.000 1.028 132 T CB 1.175 70.044 68.868 0.003 0.000 0.951 132 T HN 0.340 8.481 8.240 -0.165 0.000 0.460 133 Y N 3.941 124.251 120.300 0.016 0.000 2.536 133 Y HA 0.525 5.261 4.550 -0.009 -0.191 0.347 133 Y C -1.369 174.511 175.900 -0.033 0.000 1.000 133 Y CA -1.605 56.490 58.100 -0.008 0.000 1.051 133 Y CB 4.277 42.720 38.460 -0.028 0.000 1.259 133 Y HN 0.881 9.345 8.280 0.307 0.000 0.468 134 R N 0.214 120.755 120.500 0.068 0.000 2.532 134 R HA 0.390 4.614 4.340 -0.194 0.000 0.297 134 R C -0.422 175.843 176.300 -0.058 0.000 0.984 134 R CA -0.789 55.242 56.100 -0.115 0.000 0.884 134 R CB 2.860 33.023 30.300 -0.228 0.000 1.182 134 R HN 0.491 8.808 8.270 0.079 0.000 0.442 135 K N 5.587 125.939 120.400 -0.081 0.000 3.035 135 K HA -0.293 3.993 4.320 -0.057 0.000 0.262 135 K C -0.742 175.851 176.600 -0.011 0.000 1.024 135 K CA 1.118 57.373 56.287 -0.052 0.000 0.748 135 K CB -2.788 29.675 32.500 -0.061 0.000 1.247 135 K HN 1.105 9.288 8.250 -0.113 0.000 0.482 136 G N -4.989 103.821 108.800 0.017 0.000 2.199 136 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.254 136 G HA3 -0.291 3.677 3.960 0.013 0.000 0.254 136 G C -0.653 174.336 174.900 0.148 0.000 0.982 136 G CA -0.175 44.949 45.100 0.040 0.000 0.632 136 G HN 0.017 8.307 8.290 0.019 0.011 0.529 137 V N -1.111 118.887 119.914 0.140 0.000 2.483 137 V HA 0.343 4.547 4.120 0.140 0.000 0.295 137 V C -1.619 174.515 176.094 0.067 0.000 1.035 137 V CA -2.432 59.938 62.300 0.117 0.000 0.896 137 V CB 1.717 33.556 31.823 0.027 0.000 0.986 137 V HN -0.339 7.748 8.190 0.091 0.158 0.447 138 K N 8.213 128.565 120.400 -0.079 0.000 2.383 138 K HA -0.093 3.875 4.320 -0.820 -0.140 0.286 138 K C 0.050 176.488 176.600 -0.269 0.000 1.051 138 K CA 0.613 56.616 56.287 -0.473 0.000 0.974 138 K CB -0.060 32.106 32.500 -0.556 0.000 0.968 138 K HN 0.415 8.654 8.250 -0.017 0.000 0.475 139 I N 0.740 121.168 120.570 -0.236 0.000 4.070 139 I HA 0.254 4.356 4.170 -0.113 0.000 0.328 139 I C -0.156 175.878 176.117 -0.139 0.000 1.298 139 I CA -0.329 60.895 61.300 -0.127 0.000 1.173 139 I CB 1.310 39.292 38.000 -0.030 0.000 1.051 139 I HN 0.482 8.530 8.210 -0.271 0.000 0.409 140 D N 0.015 120.288 120.400 -0.212 0.000 2.706 140 D HA 0.145 4.679 4.640 -0.178 0.000 0.225 140 D C -2.486 173.641 176.300 -0.289 0.000 1.241 140 D CA 0.096 53.981 54.000 -0.191 0.000 0.784 140 D CB 3.075 43.815 40.800 -0.099 0.000 1.521 140 D HN -0.759 7.439 8.370 -0.287 0.000 0.461 141 K N 3.449 123.674 120.400 -0.292 0.000 2.463 141 K HA 0.530 4.801 4.320 -0.327 -0.146 0.255 141 K C -1.042 175.458 176.600 -0.167 0.000 0.942 141 K CA -1.078 55.004 56.287 -0.343 0.000 0.814 141 K CB 2.832 35.007 32.500 -0.542 0.000 1.122 141 K HN 0.051 8.158 8.250 -0.239 0.000 0.425 142 T N 6.410 120.902 114.554 -0.103 0.000 2.886 142 T HA 0.277 4.485 4.350 -0.237 0.000 0.292 142 T C -2.151 172.361 174.700 -0.313 0.000 1.012 142 T CA -0.848 61.114 62.100 -0.231 0.000 0.982 142 T CB 2.637 71.354 68.868 -0.252 0.000 1.018 142 T HN 0.585 8.812 8.240 -0.022 0.000 0.451 143 D N 4.090 124.247 120.400 -0.405 0.000 2.350 143 D HA 0.673 5.330 4.640 -0.229 -0.154 0.245 143 D C -0.991 175.030 176.300 -0.465 0.000 1.036 143 D CA -0.912 52.900 54.000 -0.313 0.000 0.848 143 D CB 3.316 44.023 40.800 -0.154 0.000 1.307 143 D HN 0.108 8.250 8.370 -0.381 0.000 0.469 144 Y N -0.080 120.241 120.300 0.035 0.000 2.391 144 Y HA 0.142 4.770 4.550 0.131 0.000 0.341 144 Y C -0.754 175.132 175.900 -0.024 0.000 0.965 144 Y CA -1.480 56.686 58.100 0.110 0.000 1.067 144 Y CB 3.369 42.034 38.460 0.341 0.000 1.199 144 Y HN 0.574 8.915 8.280 0.102 0.000 0.450 145 M N 5.485 125.168 119.600 0.138 0.000 2.201 145 M HA 0.019 4.471 4.480 -0.047 0.000 0.345 145 M C -1.002 175.295 176.300 -0.004 0.000 1.352 145 M CA -0.926 54.387 55.300 0.021 0.000 1.218 145 M CB -1.284 31.339 32.600 0.039 0.000 1.512 145 M HN 0.492 8.897 8.290 0.192 0.000 0.447 146 V N 6.167 125.945 119.914 -0.225 0.000 2.407 146 V HA -0.084 3.690 4.120 -0.577 0.000 0.245 146 V C 0.299 176.464 176.094 0.120 0.000 1.041 146 V CA 0.644 62.728 62.300 -0.360 0.000 1.040 146 V CB 0.418 31.846 31.823 -0.659 0.000 0.671 146 V HN 0.380 8.410 8.190 -0.266 0.000 0.455 147 G N -2.567 106.258 108.800 0.041 0.000 2.331 147 G HA2 -0.125 3.775 3.960 -0.098 0.000 0.479 147 G HA3 -0.125 3.804 3.960 -0.051 0.000 0.479 147 G C -3.274 171.456 174.900 -0.284 0.000 1.262 147 G CA -0.719 44.339 45.100 -0.069 0.000 1.029 147 G HN -0.802 7.453 8.290 -0.059 0.000 0.487 148 S N 0.446 115.689 115.700 -0.762 0.000 2.532 148 S HA 0.833 5.257 4.470 -0.341 -0.158 0.299 148 S C -1.120 172.858 174.600 -1.036 0.000 1.105 148 S CA -0.624 57.217 58.200 -0.598 0.000 1.018 148 S CB 2.606 65.626 63.200 -0.300 0.000 1.021 148 S HN 0.061 7.836 8.310 -0.892 0.000 0.483 149 Y N 2.855 123.125 120.300 -0.050 0.000 2.534 149 Y HA 0.218 4.736 4.550 -0.054 0.000 0.345 149 Y C -1.366 174.536 175.900 0.003 0.000 1.031 149 Y CA -0.771 57.273 58.100 -0.092 0.000 1.022 149 Y CB 4.211 42.412 38.460 -0.432 0.000 1.292 149 Y HN 0.015 8.227 8.280 -0.114 0.000 0.459 150 G N -0.034 108.899 108.800 0.220 0.000 2.547 150 G HA2 0.290 4.338 3.960 0.148 0.000 0.291 150 G HA3 0.290 4.351 3.960 0.169 0.000 0.291 150 G C -2.506 172.553 174.900 0.266 0.000 1.211 150 G CA -2.084 43.133 45.100 0.195 0.000 0.950 150 G HN 0.185 8.624 8.290 0.249 0.000 0.504 151 P HA -0.062 4.572 4.420 0.208 -0.089 0.275 151 P C -1.518 175.867 177.300 0.143 0.000 1.227 151 P CA -0.191 63.013 63.100 0.173 0.000 0.781 151 P CB 1.114 32.879 31.700 0.108 0.000 0.906 152 R N 1.457 122.016 120.500 0.097 0.000 2.712 152 R HA 0.251 4.593 4.340 0.004 0.000 0.272 152 R C -1.215 175.042 176.300 -0.071 0.000 1.032 152 R CA -1.326 54.770 56.100 -0.008 0.000 0.874 152 R CB 0.744 31.004 30.300 -0.068 0.000 1.256 152 R HN -0.182 8.154 8.270 0.110 0.000 0.468 153 A N -0.018 122.749 122.820 -0.089 0.000 1.898 153 A HA -0.158 4.117 4.320 -0.075 0.000 0.216 153 A C 0.675 178.161 177.584 -0.163 0.000 1.181 153 A CA 1.710 53.687 52.037 -0.100 0.000 0.620 153 A CB -0.132 18.820 19.000 -0.079 0.000 0.819 153 A HN 0.325 8.429 8.150 -0.078 0.000 0.442 154 A N -2.508 120.173 122.820 -0.231 0.000 2.371 154 A HA 0.100 4.286 4.320 -0.222 0.000 0.257 154 A C -0.266 177.055 177.584 -0.438 0.000 1.089 154 A CA -0.949 50.916 52.037 -0.287 0.000 0.794 154 A CB 0.514 19.345 19.000 -0.281 0.000 1.029 154 A HN -0.278 7.735 8.150 -0.230 0.000 0.488 155 A N 3.512 126.120 122.820 -0.355 0.000 2.561 155 A HA -0.047 4.169 4.320 -0.378 -0.123 0.234 155 A C -0.365 176.872 177.584 -0.580 0.000 1.055 155 A CA 0.688 52.488 52.037 -0.394 0.000 0.756 155 A CB 0.469 19.310 19.000 -0.264 0.000 0.986 155 A HN 0.238 8.224 8.150 -0.273 0.000 0.505 156 Y N 1.598 121.523 120.300 -0.626 0.000 2.323 156 Y HA 0.026 4.250 4.550 -0.544 0.000 0.331 156 Y C -0.955 174.565 175.900 -0.633 0.000 1.092 156 Y CA -0.420 57.202 58.100 -0.797 0.000 1.150 156 Y CB 1.669 39.207 38.460 -1.538 0.000 1.200 156 Y HN 0.367 8.268 8.280 -0.633 0.000 0.472 157 E N 2.575 122.673 120.200 -0.171 0.000 2.185 157 E HA 0.381 4.874 4.350 -0.020 -0.155 0.261 157 E C -1.570 175.096 176.600 0.109 0.000 0.879 157 E CA -1.304 55.073 56.400 -0.039 0.000 0.756 157 E CB 2.207 31.863 29.700 -0.074 0.000 1.152 157 E HN 0.194 8.481 8.360 -0.122 0.000 0.416 158 F N 7.437 127.450 119.950 0.105 0.000 2.420 158 F HA 0.306 4.907 4.527 0.125 0.000 0.342 158 F C -2.425 173.399 175.800 0.040 0.000 1.113 158 F CA -0.725 57.357 58.000 0.137 0.000 1.059 158 F CB 2.305 41.468 39.000 0.272 0.000 1.128 158 F HN 0.462 9.008 8.300 0.409 0.000 0.475 159 L N 7.324 127.976 121.223 -0.952 0.000 2.341 159 L HA 0.710 4.916 4.340 -0.565 -0.205 0.278 159 L C 0.529 176.723 176.870 -1.126 0.000 1.005 159 L CA -1.833 52.529 54.840 -0.796 0.000 0.818 159 L CB 3.165 44.991 42.059 -0.389 0.000 1.259 159 L HN 0.258 7.960 8.230 -0.881 0.000 0.418 160 T N 1.916 116.036 114.554 -0.725 0.000 2.813 160 T HA 0.266 4.338 4.350 -0.464 0.000 0.297 160 T C -1.727 172.836 174.700 -0.227 0.000 1.036 160 T CA -1.904 59.916 62.100 -0.467 0.000 1.044 160 T CB -0.575 68.018 68.868 -0.459 0.000 0.993 160 T HN 0.452 8.376 8.240 -0.527 0.000 0.535 161 P HA -0.023 4.368 4.420 -0.048 0.000 0.269 161 P C -0.690 176.564 177.300 -0.077 0.000 1.215 161 P CA -0.380 62.705 63.100 -0.024 0.000 0.780 161 P CB 0.234 31.976 31.700 0.070 0.000 0.898 162 V N 0.839 120.701 119.914 -0.085 0.000 2.694 162 V HA -0.204 3.980 4.120 -0.177 -0.170 0.306 162 V C 0.456 176.460 176.094 -0.150 0.000 1.054 162 V CA 1.344 63.568 62.300 -0.128 0.000 1.161 162 V CB -0.420 31.359 31.823 -0.074 0.000 0.916 162 V HN 0.222 8.373 8.190 -0.065 0.000 0.490 163 E N 6.839 126.862 120.200 -0.296 0.000 2.410 163 E HA 0.428 4.702 4.350 -0.127 0.000 0.269 163 E C -2.398 174.076 176.600 -0.209 0.000 0.937 163 E CA -2.331 53.920 56.400 -0.247 0.000 0.793 163 E CB 3.051 32.592 29.700 -0.266 0.000 1.314 163 E HN 0.545 8.637 8.360 -0.447 0.000 0.447 164 E N 0.470 120.645 120.200 -0.042 0.000 2.171 164 E HA 0.278 4.861 4.350 0.112 -0.165 0.271 164 E C -0.506 176.192 176.600 0.164 0.000 0.916 164 E CA -1.945 54.499 56.400 0.074 0.000 0.774 164 E CB 2.162 31.888 29.700 0.044 0.000 1.128 164 E HN 0.262 8.605 8.360 -0.029 0.000 0.403 165 A N 7.473 130.449 122.820 0.260 0.000 2.483 165 A HA 0.188 4.627 4.320 0.197 0.000 0.238 165 A C -1.809 175.798 177.584 0.039 0.000 1.070 165 A CA -1.050 51.078 52.037 0.151 0.000 0.770 165 A CB -0.629 18.386 19.000 0.025 0.000 1.008 165 A HN 0.490 8.815 8.150 0.291 0.000 0.497 166 P HA 0.099 4.525 4.420 0.011 0.000 0.275 166 P C -1.601 175.696 177.300 -0.005 0.000 1.266 166 P CA -0.510 62.588 63.100 -0.003 0.000 0.793 166 P CB 1.321 33.020 31.700 -0.002 0.000 1.074 167 K N -1.933 118.472 120.400 0.008 0.000 2.536 167 K HA -0.004 4.410 4.320 -0.010 -0.100 0.269 167 K C -0.601 176.005 176.600 0.010 0.000 0.965 167 K CA -0.652 55.635 56.287 -0.000 0.000 0.860 167 K CB 2.989 35.486 32.500 -0.006 0.000 1.423 167 K HN -0.061 8.198 8.250 0.015 0.000 0.438 168 G N 3.076 111.879 108.800 0.005 0.000 2.587 168 G HA2 -0.199 3.763 3.960 0.004 0.000 0.686 168 G HA3 -0.199 3.768 3.960 0.012 0.000 0.686 168 G C -1.208 173.700 174.900 0.014 0.000 1.236 168 G CA -0.565 44.540 45.100 0.008 0.000 0.820 168 G HN 0.216 8.859 8.290 -0.003 -0.355 0.645 169 M N 1.374 120.979 119.600 0.009 0.000 2.149 169 M HA -0.199 4.285 4.480 0.008 0.000 0.261 169 M C 0.880 177.189 176.300 0.014 0.000 1.064 169 M CA 2.653 57.959 55.300 0.009 0.000 1.102 169 M CB -0.201 32.402 32.600 0.004 0.000 1.369 169 M HN 0.312 8.606 8.290 0.007 0.000 0.408 170 L N -1.392 119.841 121.223 0.017 0.000 2.046 170 L HA -0.258 4.087 4.340 0.008 0.000 0.208 170 L C 0.734 177.625 176.870 0.035 0.000 1.077 170 L CA 2.347 57.198 54.840 0.017 0.000 0.747 170 L CB -0.376 41.693 42.059 0.017 0.000 0.896 170 L HN -0.141 8.085 8.230 0.015 0.013 0.432 171 A N -3.433 119.425 122.820 0.064 0.000 2.119 171 A HA -0.053 4.371 4.320 0.174 0.000 0.216 171 A C 0.334 178.022 177.584 0.173 0.000 1.152 171 A CA 0.557 52.675 52.037 0.136 0.000 0.708 171 A CB 0.079 19.146 19.000 0.111 0.000 0.805 171 A HN -0.591 7.590 8.150 0.052 0.000 0.460 172 R N -1.689 118.866 120.500 0.091 0.000 2.641 172 R HA -0.300 4.111 4.340 0.118 0.000 0.269 172 R C 0.042 176.386 176.300 0.073 0.000 1.074 172 R CA 1.012 57.165 56.100 0.088 0.000 1.133 172 R CB 0.746 31.066 30.300 0.033 0.000 1.029 172 R HN -0.799 7.403 8.270 0.058 0.103 0.488 173 G N 1.758 110.614 108.800 0.093 0.000 2.298 173 G HA2 -0.215 3.760 3.960 0.025 0.000 0.309 173 G HA3 -0.215 3.726 3.960 -0.033 0.000 0.309 173 G C -2.647 172.292 174.900 0.064 0.000 1.279 173 G CA -0.727 44.390 45.100 0.027 0.000 1.042 173 G HN -0.073 8.290 8.290 0.122 0.000 0.480 174 S N 0.814 116.483 115.700 -0.052 0.000 2.578 174 S HA 0.767 5.494 4.470 0.144 -0.171 0.283 174 S C -1.050 173.432 174.600 -0.196 0.000 1.195 174 S CA 0.068 58.269 58.200 0.003 0.000 1.050 174 S CB 1.698 64.899 63.200 0.000 0.000 1.012 174 S HN -0.015 8.238 8.310 -0.095 0.000 0.511 175 Y N 0.859 121.144 120.300 -0.025 0.000 2.512 175 Y HA 0.411 5.095 4.550 -0.014 -0.142 0.348 175 Y C -0.975 174.877 175.900 -0.079 0.000 0.990 175 Y CA -1.490 56.587 58.100 -0.038 0.000 1.033 175 Y CB 4.214 42.643 38.460 -0.053 0.000 1.259 175 Y HN 0.625 9.060 8.280 0.259 0.000 0.461 176 S N 1.018 116.761 115.700 0.072 0.000 2.503 176 S HA 0.632 5.258 4.470 -0.108 -0.222 0.301 176 S C -1.458 173.119 174.600 -0.039 0.000 1.087 176 S CA -0.867 57.312 58.200 -0.035 0.000 1.042 176 S CB 2.190 65.361 63.200 -0.049 0.000 1.043 176 S HN 0.219 8.597 8.310 0.114 0.000 0.489 177 I N 4.224 124.608 120.570 -0.309 0.000 2.436 177 I HA 0.496 4.784 4.170 -0.101 -0.178 0.289 177 I C -1.420 174.564 176.117 -0.222 0.000 1.010 177 I CA -1.176 59.902 61.300 -0.370 0.000 1.098 177 I CB 2.692 40.114 38.000 -0.964 0.000 1.266 177 I HN 0.927 8.880 8.210 -0.428 0.000 0.434 178 K N 7.894 128.298 120.400 0.006 0.000 2.263 178 K HA 0.440 4.864 4.320 -0.048 -0.133 0.272 178 K C -0.824 175.690 176.600 -0.143 0.000 1.033 178 K CA -0.902 55.372 56.287 -0.021 0.000 0.884 178 K CB 1.132 33.682 32.500 0.084 0.000 1.107 178 K HN 0.584 8.917 8.250 0.139 0.000 0.460 179 S N 5.163 120.670 115.700 -0.323 0.000 2.509 179 S HA 0.982 5.410 4.470 -0.422 -0.212 0.297 179 S C -1.561 172.690 174.600 -0.582 0.000 1.118 179 S CA -1.084 56.771 58.200 -0.574 0.000 1.074 179 S CB 2.509 65.030 63.200 -1.131 0.000 1.038 179 S HN 0.590 8.681 8.310 -0.365 0.000 0.498 180 R N 4.427 124.715 120.500 -0.352 0.000 2.604 180 R HA 0.616 5.133 4.340 0.024 -0.163 0.281 180 R C -2.573 173.851 176.300 0.206 0.000 1.020 180 R CA -0.850 55.215 56.100 -0.059 0.000 0.899 180 R CB 4.340 34.586 30.300 -0.090 0.000 1.205 180 R HN 0.372 8.412 8.270 -0.382 0.000 0.450 181 F N 8.268 128.382 119.950 0.273 0.000 2.402 181 F HA 0.862 5.729 4.527 0.306 -0.157 0.355 181 F C -2.083 173.850 175.800 0.221 0.000 1.123 181 F CA -1.240 56.947 58.000 0.312 0.000 1.021 181 F CB 3.465 42.705 39.000 0.400 0.000 1.160 181 F HN 0.583 9.223 8.300 0.567 0.000 0.451 182 T N 6.447 120.965 114.554 -0.060 0.000 2.591 182 T HA 0.601 5.150 4.350 0.049 -0.169 0.274 182 T C -2.026 172.639 174.700 -0.059 0.000 0.945 182 T CA -2.962 59.128 62.100 -0.017 0.000 1.087 182 T CB 2.025 70.854 68.868 -0.064 0.000 1.416 182 T HN 0.652 8.696 8.240 -0.327 0.000 0.514 183 D N -2.611 117.761 120.400 -0.046 0.000 2.838 183 D HA 0.329 5.129 4.640 -0.082 -0.209 0.334 183 D C 0.259 176.536 176.300 -0.038 0.000 1.315 183 D CA -0.861 53.124 54.000 -0.025 0.000 0.917 183 D CB 2.112 42.982 40.800 0.117 0.000 1.435 183 D HN -0.250 8.080 8.370 -0.067 0.000 0.517 184 D N -1.875 118.510 120.400 -0.025 0.000 2.218 184 D HA -0.125 4.493 4.640 -0.036 0.000 0.204 184 D C 0.292 176.579 176.300 -0.022 0.000 0.976 184 D CA 2.834 56.818 54.000 -0.027 0.000 0.853 184 D CB -0.035 40.753 40.800 -0.020 0.000 0.939 184 D HN -0.087 8.275 8.370 -0.015 0.000 0.481 185 D N -3.599 116.792 120.400 -0.014 0.000 2.340 185 D HA 0.075 4.705 4.640 -0.017 0.000 0.220 185 D C -1.021 175.256 176.300 -0.040 0.000 1.039 185 D CA -0.113 53.876 54.000 -0.019 0.000 0.866 185 D CB 0.209 41.007 40.800 -0.005 0.000 0.913 185 D HN -0.693 7.823 8.370 -0.002 -0.147 0.523 186 K N -5.015 115.353 120.400 -0.054 0.000 3.160 186 K HA -0.479 3.855 4.320 -0.072 -0.057 0.280 186 K C -1.134 175.407 176.600 -0.099 0.000 1.154 186 K CA 0.834 57.080 56.287 -0.068 0.000 0.822 186 K CB -2.800 29.671 32.500 -0.048 0.000 1.239 186 K HN -0.210 7.879 8.250 -0.050 0.131 0.489 187 T N 1.492 115.949 114.554 -0.162 0.000 2.888 187 T HA -0.185 4.062 4.350 -0.172 0.000 0.301 187 T C -0.884 173.627 174.700 -0.315 0.000 1.001 187 T CA 1.588 63.528 62.100 -0.267 0.000 1.147 187 T CB 0.608 69.217 68.868 -0.433 0.000 0.931 187 T HN -0.754 7.592 8.240 -0.154 -0.198 0.541 188 D N 5.069 125.367 120.400 -0.170 0.000 2.508 188 D HA -0.005 4.623 4.640 -0.020 0.000 0.224 188 D C 0.737 177.036 176.300 -0.002 0.000 1.171 188 D CA -0.424 53.546 54.000 -0.051 0.000 1.006 188 D CB -0.279 40.526 40.800 0.009 0.000 1.073 188 D HN 0.330 8.626 8.370 -0.123 0.000 0.513 189 H N 4.253 123.439 119.070 0.193 0.000 2.387 189 H HA -0.213 4.440 4.556 0.162 0.000 0.299 189 H C 0.099 175.560 175.328 0.222 0.000 1.090 189 H CA 2.492 58.670 56.048 0.217 0.000 1.332 189 H CB 1.045 31.000 29.762 0.322 0.000 1.386 189 H HN -0.081 8.201 8.280 0.004 0.000 0.516 190 L N -4.853 116.631 121.223 0.434 0.000 2.643 190 L HA 0.232 4.767 4.340 0.324 0.000 0.256 190 L C -2.536 174.674 176.870 0.568 0.000 0.931 190 L CA 0.683 55.782 54.840 0.432 0.000 0.895 190 L CB 3.171 45.459 42.059 0.381 0.000 1.430 190 L HN -0.915 7.611 8.230 0.493 0.000 0.419 191 S N 2.999 118.996 115.700 0.496 0.000 2.536 191 S HA 0.874 5.712 4.470 0.314 -0.180 0.287 191 S C -1.521 173.416 174.600 0.561 0.000 1.101 191 S CA -1.061 57.374 58.200 0.392 0.000 0.950 191 S CB 2.276 65.578 63.200 0.170 0.000 1.056 191 S HN -0.057 8.499 8.310 0.411 0.000 0.481 192 W N 1.452 122.904 121.300 0.254 0.000 3.005 192 W HA 0.394 5.193 4.660 0.231 0.000 0.343 192 W C -3.131 173.617 176.519 0.381 0.000 1.243 192 W CA -1.131 56.398 57.345 0.306 0.000 1.186 192 W CB 1.473 31.171 29.460 0.396 0.000 1.453 192 W HN 0.545 8.732 8.180 0.012 0.000 0.575 193 E N 1.825 122.348 120.200 0.538 0.000 2.272 193 E HA 0.877 5.584 4.350 0.240 -0.213 0.269 193 E C -1.323 175.648 176.600 0.619 0.000 0.877 193 E CA -2.308 54.315 56.400 0.372 0.000 0.755 193 E CB 3.285 33.086 29.700 0.169 0.000 1.192 193 E HN 0.065 8.815 8.360 0.649 0.000 0.422 194 W N 1.542 122.982 121.300 0.233 0.000 2.988 194 W HA 0.375 5.152 4.660 0.195 0.000 0.355 194 W C -3.207 173.382 176.519 0.116 0.000 1.233 194 W CA -2.058 55.400 57.345 0.189 0.000 1.176 194 W CB 2.239 31.814 29.460 0.191 0.000 1.477 194 W HN 0.578 8.783 8.180 0.042 0.000 0.582 195 N N -1.791 117.005 118.700 0.159 0.000 2.240 195 N HA 0.680 5.506 4.740 -0.098 -0.146 0.302 195 N C -1.646 173.930 175.510 0.110 0.000 1.106 195 N CA -0.436 52.622 53.050 0.013 0.000 0.778 195 N CB 4.158 42.670 38.487 0.042 0.000 1.431 195 N HN 0.102 8.638 8.380 0.261 0.000 0.479 196 L N 2.966 124.235 121.223 0.077 0.000 2.386 196 L HA 0.642 5.308 4.340 0.260 -0.171 0.271 196 L C -2.009 174.966 176.870 0.175 0.000 0.993 196 L CA -1.409 53.531 54.840 0.166 0.000 0.819 196 L CB 4.350 46.452 42.059 0.071 0.000 1.294 196 L HN 0.534 8.788 8.230 0.040 0.000 0.414 197 T N 8.430 123.080 114.554 0.160 0.000 2.815 197 T HA 0.436 5.065 4.350 0.180 -0.171 0.289 197 T C -1.393 173.361 174.700 0.091 0.000 1.000 197 T CA -0.602 61.583 62.100 0.141 0.000 0.958 197 T CB 1.330 70.261 68.868 0.106 0.000 0.944 197 T HN 0.656 8.998 8.240 0.170 0.000 0.442 198 I N 7.958 128.594 120.570 0.110 0.000 2.352 198 I HA 0.481 4.827 4.170 -0.055 -0.209 0.290 198 I C -0.594 175.522 176.117 -0.002 0.000 1.036 198 I CA -1.905 59.406 61.300 0.019 0.000 1.336 198 I CB -1.112 36.911 38.000 0.039 0.000 1.407 198 I HN 0.640 8.971 8.210 0.202 0.000 0.497 199 K N 7.804 128.157 120.400 -0.078 0.000 2.400 199 K HA 0.423 4.723 4.320 -0.034 0.000 0.246 199 K C -0.312 176.216 176.600 -0.120 0.000 0.995 199 K CA -1.802 54.442 56.287 -0.072 0.000 0.840 199 K CB 3.436 35.902 32.500 -0.056 0.000 1.293 199 K HN 0.064 8.229 8.250 -0.140 0.000 0.445 200 K N 0.646 120.998 120.400 -0.079 0.000 2.097 200 K HA -0.250 4.021 4.320 -0.082 0.000 0.206 200 K C -0.610 175.914 176.600 -0.126 0.000 1.049 200 K CA 2.293 58.530 56.287 -0.082 0.000 0.933 200 K CB 0.290 32.766 32.500 -0.040 0.000 0.717 200 K HN 0.309 8.528 8.250 -0.051 0.000 0.442 201 D N -5.034 115.293 120.400 -0.122 0.000 2.559 201 D HA 0.086 4.599 4.640 -0.212 0.000 0.250 201 D C -0.898 175.325 176.300 -0.129 0.000 1.135 201 D CA -0.758 53.162 54.000 -0.132 0.000 0.955 201 D CB 1.430 42.226 40.800 -0.005 0.000 1.442 201 D HN -0.632 7.676 8.370 -0.089 0.009 0.471 202 W N 0.000 121.313 121.300 0.021 0.000 2.388 202 W HA 0.000 4.675 4.660 0.024 0.000 0.303 202 W CA 0.000 57.358 57.345 0.022 0.000 1.226 202 W CB 0.000 29.470 29.460 0.016 0.000 1.126 202 W HN 0.000 8.236 8.180 0.093 0.000 0.535