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_B 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 4.333 4.320 0.022 0.000 0.244 65 A C 0.000 177.599 177.584 0.025 0.000 1.274 65 A CA 0.000 52.050 52.037 0.022 0.000 0.836 65 A CB 0.000 19.011 19.000 0.018 0.000 0.831 66 M N 3.370 122.987 119.600 0.028 0.000 2.255 66 M HA -0.042 4.455 4.480 0.028 0.000 0.356 66 M C -0.310 176.012 176.300 0.036 0.000 1.338 66 M CA -0.208 55.110 55.300 0.031 0.000 0.962 66 M CB 0.897 33.518 32.600 0.034 0.000 1.877 66 M HN -0.400 7.906 8.290 0.027 0.000 0.463 67 V N 3.045 122.980 119.914 0.034 0.000 2.681 67 V HA 0.032 4.173 4.120 0.035 0.000 0.306 67 V C -1.410 174.714 176.094 0.051 0.000 1.077 67 V CA -2.315 60.008 62.300 0.038 0.000 1.224 67 V CB -0.899 30.944 31.823 0.034 0.000 0.879 67 V HN 0.230 8.438 8.190 0.031 0.000 0.494 68 P HA 0.106 4.577 4.420 0.085 0.000 0.271 68 P C -0.842 176.507 177.300 0.083 0.000 1.216 68 P CA -0.164 62.983 63.100 0.078 0.000 0.771 68 P CB 0.953 32.702 31.700 0.081 0.000 0.864 69 N N 2.540 121.300 118.700 0.101 0.000 2.106 69 N HA -0.243 4.551 4.740 0.090 0.000 0.188 69 N C -1.238 174.327 175.510 0.092 0.000 1.029 69 N CA 2.122 55.232 53.050 0.100 0.000 0.848 69 N CB 0.309 38.864 38.487 0.113 0.000 1.007 69 N HN 0.501 8.950 8.380 0.115 0.000 0.423 70 V N -2.002 117.958 119.914 0.077 0.000 2.417 70 V HA 0.560 4.937 4.120 0.065 -0.218 0.291 70 V C -0.549 175.582 176.094 0.061 0.000 1.024 70 V CA -1.563 60.748 62.300 0.018 0.000 0.861 70 V CB 1.335 32.969 31.823 -0.315 0.000 0.985 70 V HN -0.467 7.791 8.190 0.113 0.000 0.436 71 V N 8.278 128.229 119.914 0.061 0.000 2.376 71 V HA 0.181 4.324 4.120 0.038 0.000 0.287 71 V C -1.542 174.548 176.094 -0.007 0.000 1.015 71 V CA -2.201 60.118 62.300 0.033 0.000 0.834 71 V CB 2.097 33.935 31.823 0.024 0.000 1.001 71 V HN 0.332 8.575 8.190 0.087 0.000 0.428 72 V N 8.294 128.162 119.914 -0.076 0.000 2.432 72 V HA 0.043 4.039 4.120 -0.207 0.000 0.271 72 V C 0.368 176.351 176.094 -0.185 0.000 1.046 72 V CA -0.020 62.155 62.300 -0.208 0.000 0.945 72 V CB -0.439 31.186 31.823 -0.330 0.000 0.992 72 V HN 0.529 8.691 8.190 -0.046 0.000 0.471 73 T N 1.133 115.584 114.554 -0.172 0.000 3.000 73 T HA 0.118 4.387 4.350 -0.135 0.000 0.248 73 T C -0.074 174.510 174.700 -0.194 0.000 1.034 73 T CA 0.107 62.116 62.100 -0.151 0.000 1.060 73 T CB 1.896 70.700 68.868 -0.106 0.000 0.983 73 T HN 0.373 8.518 8.240 -0.157 0.000 0.482 74 G N 0.685 109.342 108.800 -0.238 0.000 2.720 74 G HA2 0.475 4.445 3.960 -0.269 0.000 0.295 74 G HA3 0.475 4.320 3.960 -0.192 0.000 0.295 74 G C -3.730 171.000 174.900 -0.283 0.000 1.437 74 G CA 0.295 45.247 45.100 -0.247 0.000 0.886 74 G HN -0.763 7.383 8.290 -0.240 0.000 0.509 75 L N 1.173 122.213 121.223 -0.305 0.000 2.362 75 L HA 1.079 5.509 4.340 -0.189 -0.204 0.275 75 L C -1.977 174.756 176.870 -0.230 0.000 0.998 75 L CA -2.070 52.621 54.840 -0.249 0.000 0.820 75 L CB 3.682 45.580 42.059 -0.267 0.000 1.270 75 L HN 0.079 8.112 8.230 -0.327 0.000 0.415 76 T N 7.324 121.765 114.554 -0.189 0.000 2.848 76 T HA 0.561 4.939 4.350 -0.251 -0.179 0.285 76 T C -1.760 172.829 174.700 -0.185 0.000 0.995 76 T CA -0.613 61.365 62.100 -0.204 0.000 0.970 76 T CB 2.331 71.106 68.868 -0.154 0.000 0.976 76 T HN 0.508 8.656 8.240 -0.154 0.000 0.441 77 L N 8.881 129.936 121.223 -0.280 0.000 2.282 77 L HA 0.284 4.745 4.340 -0.008 -0.127 0.287 77 L C -1.417 175.392 176.870 -0.101 0.000 1.075 77 L CA -0.978 53.770 54.840 -0.155 0.000 0.839 77 L CB 0.568 42.462 42.059 -0.275 0.000 1.219 77 L HN 0.195 8.169 8.230 -0.427 0.000 0.434 78 V N 7.447 127.358 119.914 -0.005 0.000 2.427 78 V HA -0.034 4.055 4.120 -0.053 0.000 0.268 78 V C -1.796 174.335 176.094 0.062 0.000 1.046 78 V CA -0.174 62.120 62.300 -0.010 0.000 0.970 78 V CB -0.285 31.523 31.823 -0.024 0.000 1.001 78 V HN 0.285 8.497 8.190 0.036 0.000 0.476 79 C N 7.514 126.830 119.300 0.027 0.000 2.887 79 C HA 0.305 4.840 4.460 0.125 0.000 0.379 79 C C 1.243 176.238 174.990 0.008 0.000 1.064 79 C CA -0.686 58.381 59.018 0.083 0.000 1.282 79 C CB 0.775 28.606 27.740 0.151 0.000 1.749 79 C HN 0.709 8.925 8.230 -0.023 0.000 0.489 80 S N 8.802 124.513 115.700 0.018 0.000 2.372 80 S HA -0.315 4.131 4.470 -0.040 0.000 0.227 80 S C 0.882 175.445 174.600 -0.062 0.000 1.044 80 S CA 2.836 61.025 58.200 -0.019 0.000 1.050 80 S CB 0.170 63.375 63.200 0.008 0.000 0.901 80 S HN 0.625 8.959 8.310 0.041 0.000 0.447 81 S N -1.115 114.574 115.700 -0.017 0.000 2.558 81 S HA 0.065 4.473 4.470 -0.103 0.000 0.217 81 S C 0.061 174.348 174.600 -0.522 0.000 0.975 81 S CA -0.479 57.676 58.200 -0.074 0.000 0.912 81 S CB 0.615 63.931 63.200 0.193 0.000 0.776 81 S HN -0.166 8.166 8.310 0.066 0.017 0.526 82 A N 3.469 125.911 122.820 -0.630 0.000 2.462 82 A HA 0.021 2.796 4.320 -2.574 0.000 0.243 82 A C -1.392 175.721 177.584 -0.785 0.000 1.076 82 A CA -1.296 50.012 52.037 -1.216 0.000 0.773 82 A CB -0.075 18.582 19.000 -0.571 0.000 1.010 82 A HN -0.679 7.237 8.150 -0.326 0.038 0.493 83 P HA -0.109 4.086 4.420 -0.375 0.000 0.227 83 P C -0.664 176.489 177.300 -0.244 0.000 1.161 83 P CA 0.536 63.389 63.100 -0.411 0.000 0.788 83 P CB 0.653 32.151 31.700 -0.336 0.000 0.822 84 G N 0.038 108.711 108.800 -0.212 0.000 2.658 84 G HA2 0.342 4.229 3.960 -0.121 0.000 0.292 84 G HA3 0.342 4.248 3.960 -0.090 0.000 0.292 84 G C -2.977 171.842 174.900 -0.136 0.000 1.320 84 G CA -1.243 43.779 45.100 -0.130 0.000 0.933 84 G HN -0.356 7.789 8.290 -0.242 0.000 0.476 85 P HA -0.040 4.292 4.420 -0.148 0.000 0.269 85 P C -1.665 175.543 177.300 -0.153 0.000 1.209 85 P CA 0.214 63.238 63.100 -0.127 0.000 0.776 85 P CB 0.598 32.243 31.700 -0.092 0.000 0.876 86 L N 4.138 125.192 121.223 -0.282 0.000 2.417 86 L HA 0.322 4.365 4.340 -0.495 0.000 0.259 86 L C -1.437 175.080 176.870 -0.589 0.000 1.023 86 L CA -0.556 53.911 54.840 -0.623 0.000 0.901 86 L CB -0.013 41.508 42.059 -0.897 0.000 1.227 86 L HN 0.386 8.451 8.230 -0.275 0.000 0.454 87 E N 1.290 121.375 120.200 -0.191 0.000 2.272 87 E HA 0.629 5.046 4.350 -0.173 -0.171 0.269 87 E C -1.233 175.394 176.600 0.044 0.000 0.877 87 E CA -1.701 54.644 56.400 -0.091 0.000 0.755 87 E CB 4.020 33.670 29.700 -0.083 0.000 1.192 87 E HN 0.012 8.367 8.360 -0.009 0.000 0.422 88 L N 2.794 123.947 121.223 -0.118 0.000 2.305 88 L HA 0.352 4.519 4.340 -0.288 0.000 0.284 88 L C -1.267 175.481 176.870 -0.204 0.000 1.013 88 L CA -1.301 53.348 54.840 -0.317 0.000 0.819 88 L CB 2.044 43.653 42.059 -0.749 0.000 1.227 88 L HN 0.575 8.700 8.230 -0.176 0.000 0.417 89 D N 3.870 124.245 120.400 -0.042 0.000 2.374 89 D HA 0.065 4.661 4.640 -0.074 0.000 0.240 89 D C 0.713 177.038 176.300 0.043 0.000 1.229 89 D CA -1.044 52.948 54.000 -0.012 0.000 0.895 89 D CB -0.333 40.482 40.800 0.025 0.000 1.046 89 D HN 0.424 8.813 8.370 0.031 0.000 0.498 90 L N 4.286 125.445 121.223 -0.106 0.000 2.610 90 L HA 0.021 4.335 4.340 -0.044 0.000 0.232 90 L C 0.879 177.690 176.870 -0.097 0.000 1.149 90 L CA 0.710 55.455 54.840 -0.159 0.000 0.872 90 L CB -0.356 41.417 42.059 -0.477 0.000 0.992 90 L HN -0.001 8.120 8.230 -0.181 0.000 0.447 91 T N -4.720 109.797 114.554 -0.062 0.000 3.107 91 T HA 0.027 4.351 4.350 -0.043 0.000 0.249 91 T C 0.648 175.332 174.700 -0.028 0.000 1.096 91 T CA 0.050 62.125 62.100 -0.043 0.000 1.012 91 T CB 1.092 69.936 68.868 -0.040 0.000 0.977 91 T HN -0.398 8.036 8.240 -0.058 -0.230 0.527 92 G N 1.559 110.349 108.800 -0.018 0.000 2.641 92 G HA2 0.071 4.013 3.960 -0.029 0.000 0.239 92 G HA3 0.071 4.025 3.960 -0.009 0.000 0.239 92 G C -1.587 173.256 174.900 -0.096 0.000 1.402 92 G CA -0.875 44.206 45.100 -0.031 0.000 1.046 92 G HN -0.731 7.517 8.290 0.004 0.045 0.565 93 D N 0.261 120.582 120.400 -0.131 0.000 2.348 93 D HA -0.036 4.509 4.640 -0.159 0.000 0.259 93 D C 0.840 176.855 176.300 -0.475 0.000 1.296 93 D CA 0.081 53.958 54.000 -0.205 0.000 0.931 93 D CB -0.315 40.401 40.800 -0.141 0.000 1.067 93 D HN 0.027 8.342 8.370 -0.092 0.000 0.503 94 L N 5.766 126.717 121.223 -0.453 0.000 2.291 94 L HA -0.213 3.221 4.340 -1.511 0.000 0.214 94 L C 1.620 178.134 176.870 -0.594 0.000 1.120 94 L CA 1.991 56.387 54.840 -0.739 0.000 0.799 94 L CB -0.109 41.835 42.059 -0.192 0.000 0.925 94 L HN 0.293 8.360 8.230 -0.272 0.000 0.446 95 E N -1.152 118.869 120.200 -0.298 0.000 2.204 95 E HA -0.257 4.041 4.350 -0.086 0.000 0.194 95 E C 2.303 178.823 176.600 -0.133 0.000 0.989 95 E CA 2.291 58.603 56.400 -0.147 0.000 0.824 95 E CB -0.895 28.757 29.700 -0.079 0.000 0.756 95 E HN -0.398 7.975 8.360 -0.245 -0.161 0.477 96 S N 0.371 115.945 115.700 -0.209 0.000 2.400 96 S HA -0.246 4.209 4.470 -0.025 0.000 0.232 96 S C 1.907 176.558 174.600 0.084 0.000 1.025 96 S CA 2.775 60.934 58.200 -0.068 0.000 0.993 96 S CB -0.273 62.893 63.200 -0.057 0.000 0.808 96 S HN -0.601 7.504 8.310 -0.304 0.023 0.478 97 F N 1.246 121.233 119.950 0.061 0.000 2.333 97 F HA -0.014 4.681 4.527 0.026 -0.153 0.300 97 F C 2.246 178.091 175.800 0.075 0.000 1.083 97 F CA -0.530 57.513 58.000 0.072 0.000 1.395 97 F CB -1.265 37.834 39.000 0.166 0.000 1.056 97 F HN -0.637 7.454 8.300 -0.304 0.026 0.529 98 K N -1.686 118.847 120.400 0.222 0.000 2.442 98 K HA -0.166 4.248 4.320 0.157 0.000 0.198 98 K C 0.834 177.487 176.600 0.088 0.000 1.042 98 K CA 2.138 58.507 56.287 0.137 0.000 0.958 98 K CB -0.386 32.162 32.500 0.081 0.000 0.766 98 K HN -0.452 7.867 8.250 0.164 0.029 0.474 99 K N -3.309 117.142 120.400 0.086 0.000 2.399 99 K HA 0.054 4.402 4.320 0.047 0.000 0.204 99 K C -0.672 175.964 176.600 0.061 0.000 1.023 99 K CA 0.006 56.328 56.287 0.059 0.000 1.127 99 K CB 0.617 33.144 32.500 0.044 0.000 0.856 99 K HN -0.591 7.674 8.250 0.103 0.046 0.514 100 Q N -1.156 118.687 119.800 0.073 0.000 2.458 100 Q HA 0.287 4.647 4.340 0.034 0.000 0.282 100 Q C -2.145 173.854 176.000 -0.002 0.000 1.106 100 Q CA -0.914 54.909 55.803 0.034 0.000 0.814 100 Q CB 3.376 32.129 28.738 0.025 0.000 1.425 100 Q HN -0.619 7.552 8.270 0.098 0.158 0.437 101 S N -1.123 114.555 115.700 -0.035 0.000 2.550 101 S HA 0.243 4.820 4.470 -0.064 -0.145 0.270 101 S C -1.283 173.316 174.600 -0.002 0.000 1.145 101 S CA -1.048 57.137 58.200 -0.026 0.000 0.852 101 S CB 1.799 65.036 63.200 0.061 0.000 1.119 101 S HN -0.060 8.240 8.310 -0.018 0.000 0.465 102 F N 3.850 123.917 119.950 0.194 0.000 2.404 102 F HA 0.224 4.836 4.527 0.141 0.000 0.345 102 F C -0.716 175.173 175.800 0.149 0.000 1.110 102 F CA -1.243 56.857 58.000 0.168 0.000 1.130 102 F CB 1.128 40.245 39.000 0.195 0.000 1.129 102 F HN 0.218 8.600 8.300 0.137 0.000 0.500 103 V N 2.824 122.950 119.914 0.352 0.000 2.498 103 V HA 0.335 4.767 4.120 0.176 -0.206 0.279 103 V C -0.503 175.732 176.094 0.235 0.000 1.048 103 V CA -1.166 61.277 62.300 0.239 0.000 0.967 103 V CB 0.529 32.486 31.823 0.224 0.000 0.988 103 V HN 0.301 8.712 8.190 0.368 0.000 0.473 104 L N 5.557 126.794 121.223 0.023 0.000 2.365 104 L HA 0.345 4.602 4.340 -0.138 0.000 0.273 104 L C -1.211 175.318 176.870 -0.567 0.000 1.000 104 L CA -2.251 52.462 54.840 -0.212 0.000 0.819 104 L CB 3.478 45.426 42.059 -0.185 0.000 1.284 104 L HN 0.158 8.389 8.230 0.002 0.000 0.418 105 K N 3.187 122.801 120.400 -1.311 0.000 2.350 105 K HA 0.020 4.043 4.320 -0.761 -0.160 0.279 105 K C 0.314 176.627 176.600 -0.477 0.000 1.027 105 K CA -0.083 55.597 56.287 -1.012 0.000 0.969 105 K CB 0.860 32.465 32.500 -1.492 0.000 0.954 105 K HN 0.344 7.229 8.250 -2.275 0.000 0.474 106 E N 5.119 125.145 120.200 -0.291 0.000 2.481 106 E HA -0.339 4.021 4.350 -0.129 -0.088 0.263 106 E C 0.528 177.065 176.600 -0.105 0.000 0.992 106 E CA 1.314 57.624 56.400 -0.149 0.000 0.938 106 E CB -0.157 29.488 29.700 -0.092 0.000 0.933 106 E HN -0.024 8.167 8.360 -0.282 0.000 0.453 107 G N 3.122 111.896 108.800 -0.043 0.000 2.212 107 G HA2 -0.295 3.820 3.960 0.016 0.000 0.266 107 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.266 107 G C 0.401 175.324 174.900 0.039 0.000 0.978 107 G CA 0.451 45.552 45.100 0.002 0.000 0.632 107 G HN 0.034 8.303 8.290 -0.035 0.000 0.537 108 V N -2.601 117.337 119.914 0.041 0.000 2.881 108 V HA 0.137 4.326 4.120 0.114 0.000 0.303 108 V C -0.988 175.227 176.094 0.201 0.000 1.070 108 V CA -1.513 60.860 62.300 0.122 0.000 1.074 108 V CB 0.548 32.479 31.823 0.179 0.000 1.012 108 V HN -0.869 7.256 8.190 -0.013 0.058 0.482 109 E N 2.980 123.290 120.200 0.184 0.000 2.331 109 E HA 0.605 5.241 4.350 0.149 -0.197 0.272 109 E C -0.214 176.545 176.600 0.266 0.000 1.036 109 E CA -0.098 56.403 56.400 0.168 0.000 0.864 109 E CB 1.199 30.948 29.700 0.082 0.000 1.035 109 E HN 0.281 8.736 8.360 0.159 0.000 0.408 110 Y N 0.126 120.459 120.300 0.054 0.000 2.670 110 Y HA 0.821 5.534 4.550 0.042 -0.138 0.334 110 Y C -2.715 173.206 175.900 0.035 0.000 1.185 110 Y CA -1.955 56.176 58.100 0.051 0.000 1.053 110 Y CB 3.041 41.548 38.460 0.078 0.000 1.298 110 Y HN 0.532 8.801 8.280 -0.018 0.000 0.459 111 R N -3.659 116.865 120.500 0.040 0.000 2.799 111 R HA 0.503 4.717 4.340 -0.212 0.000 0.270 111 R C -1.772 174.586 176.300 0.096 0.000 1.010 111 R CA -1.507 54.550 56.100 -0.071 0.000 0.916 111 R CB 4.879 35.124 30.300 -0.092 0.000 1.228 111 R HN 0.158 8.547 8.270 0.198 0.000 0.469 112 I N -0.033 120.559 120.570 0.037 0.000 2.404 112 I HA 0.622 5.019 4.170 0.095 -0.170 0.293 112 I C -1.419 174.669 176.117 -0.048 0.000 0.992 112 I CA -2.575 58.770 61.300 0.074 0.000 1.149 112 I CB 1.735 39.863 38.000 0.213 0.000 1.315 112 I HN 0.465 8.649 8.210 -0.043 0.000 0.446 113 K N 7.744 128.110 120.400 -0.057 0.000 2.307 113 K HA 0.787 5.281 4.320 -0.085 -0.225 0.263 113 K C -1.438 175.131 176.600 -0.051 0.000 0.973 113 K CA -1.859 54.385 56.287 -0.071 0.000 0.846 113 K CB 2.892 35.341 32.500 -0.085 0.000 1.100 113 K HN 0.575 8.793 8.250 -0.053 0.000 0.438 114 I N 7.255 127.841 120.570 0.027 0.000 2.362 114 I HA 0.592 4.899 4.170 -0.078 -0.183 0.289 114 I C -0.942 175.241 176.117 0.110 0.000 0.994 114 I CA -3.017 58.291 61.300 0.014 0.000 1.158 114 I CB 0.661 38.660 38.000 -0.003 0.000 1.315 114 I HN 0.476 8.754 8.210 0.113 0.000 0.451 115 S N 7.992 123.686 115.700 -0.009 0.000 2.462 115 S HA 0.931 5.581 4.470 -0.037 -0.202 0.294 115 S C -0.766 173.838 174.600 0.006 0.000 1.144 115 S CA -0.847 57.333 58.200 -0.033 0.000 1.088 115 S CB 1.584 64.721 63.200 -0.105 0.000 1.009 115 S HN 0.166 8.425 8.310 -0.087 0.000 0.484 116 F N 1.312 121.176 119.950 -0.144 0.000 2.711 116 F HA 0.816 5.348 4.527 -0.206 -0.129 0.313 116 F C -2.622 173.169 175.800 -0.016 0.000 1.141 116 F CA -1.909 55.990 58.000 -0.169 0.000 0.941 116 F CB 2.864 41.665 39.000 -0.332 0.000 1.349 116 F HN 0.645 8.746 8.300 -0.332 0.000 0.464 117 R N -2.562 118.026 120.500 0.147 0.000 2.686 117 R HA 0.438 4.806 4.340 0.045 0.000 0.286 117 R C -2.033 174.422 176.300 0.258 0.000 0.969 117 R CA -1.972 54.195 56.100 0.110 0.000 0.898 117 R CB 3.905 34.220 30.300 0.026 0.000 1.183 117 R HN 0.269 8.665 8.270 0.210 0.000 0.456 118 V N 3.194 123.278 119.914 0.284 0.000 2.444 118 V HA 0.590 5.039 4.120 0.209 -0.204 0.294 118 V C -0.936 175.262 176.094 0.174 0.000 1.022 118 V CA -1.534 60.921 62.300 0.258 0.000 0.850 118 V CB 1.665 33.688 31.823 0.333 0.000 0.992 118 V HN 0.553 8.917 8.190 0.289 0.000 0.426 119 N N 6.751 125.524 118.700 0.121 0.000 2.407 119 N HA 0.236 5.020 4.740 0.072 0.000 0.182 119 N C 0.391 175.946 175.510 0.075 0.000 1.079 119 N CA 1.560 54.660 53.050 0.083 0.000 0.882 119 N CB 1.901 40.426 38.487 0.064 0.000 1.106 119 N HN 0.663 9.219 8.380 0.118 -0.105 0.461 120 R N -3.569 116.981 120.500 0.083 0.000 2.444 120 R HA 0.169 4.545 4.340 0.061 0.000 0.201 120 R C -0.847 175.497 176.300 0.073 0.000 0.861 120 R CA 0.549 56.691 56.100 0.070 0.000 1.034 120 R CB 3.513 33.852 30.300 0.064 0.000 1.347 120 R HN 0.017 8.680 8.270 0.094 -0.337 0.659 121 E N -1.106 119.145 120.200 0.085 0.000 2.423 121 E HA 0.140 4.534 4.350 0.073 0.000 0.280 121 E C -1.491 175.163 176.600 0.090 0.000 1.030 121 E CA -1.326 55.121 56.400 0.078 0.000 0.812 121 E CB 2.285 32.024 29.700 0.066 0.000 1.313 121 E HN -0.450 8.236 8.360 0.095 -0.269 0.456 122 I N 0.570 121.185 120.570 0.075 0.000 2.845 122 I HA -0.252 4.170 4.170 0.083 -0.203 0.296 122 I C 0.200 176.358 176.117 0.068 0.000 1.216 122 I CA 1.079 62.419 61.300 0.068 0.000 1.438 122 I CB 0.328 38.351 38.000 0.039 0.000 1.342 122 I HN 0.111 8.360 8.210 0.065 0.000 0.577 123 V N 7.960 127.915 119.914 0.069 0.000 2.459 123 V HA 0.269 4.433 4.120 0.073 0.000 0.295 123 V C -1.434 174.663 176.094 0.004 0.000 1.029 123 V CA -1.456 60.882 62.300 0.063 0.000 0.874 123 V CB 1.756 33.628 31.823 0.082 0.000 0.985 123 V HN 0.205 8.443 8.190 0.079 0.000 0.438 124 S N 5.434 121.134 115.700 -0.001 0.000 2.437 124 S HA 0.095 4.520 4.470 -0.074 0.000 0.305 124 S C 0.255 174.823 174.600 -0.053 0.000 1.109 124 S CA -1.513 56.662 58.200 -0.042 0.000 1.099 124 S CB 0.418 63.603 63.200 -0.024 0.000 1.004 124 S HN 0.531 8.856 8.310 0.024 0.000 0.475 125 G N 7.943 116.687 108.800 -0.093 0.000 2.272 125 G HA2 -0.447 3.449 3.960 -0.106 0.000 0.280 125 G HA3 -0.447 3.806 3.960 -0.079 -0.340 0.280 125 G C -0.058 174.768 174.900 -0.122 0.000 1.067 125 G CA 0.347 45.389 45.100 -0.097 0.000 0.902 125 G HN 0.572 8.789 8.290 -0.121 0.000 0.500 126 M N -0.291 119.217 119.600 -0.153 0.000 2.250 126 M HA -0.107 4.400 4.480 -0.276 -0.193 0.337 126 M C -0.160 175.930 176.300 -0.350 0.000 1.161 126 M CA 0.348 55.472 55.300 -0.292 0.000 1.088 126 M CB -0.117 32.258 32.600 -0.375 0.000 1.639 126 M HN -0.246 7.965 8.290 -0.132 0.000 0.447 127 K N -0.376 119.753 120.400 -0.453 0.000 2.498 127 K HA 0.715 5.050 4.320 -0.276 -0.180 0.254 127 K C -1.797 174.607 176.600 -0.327 0.000 0.933 127 K CA -1.785 54.313 56.287 -0.314 0.000 0.806 127 K CB 4.298 36.691 32.500 -0.177 0.000 1.301 127 K HN 0.233 8.158 8.250 -0.543 0.000 0.432 128 Y N 4.872 125.020 120.300 -0.254 0.000 2.328 128 Y HA 0.666 5.381 4.550 -0.021 -0.178 0.336 128 Y C -2.247 173.743 175.900 0.150 0.000 0.960 128 Y CA -2.181 55.916 58.100 -0.006 0.000 1.134 128 Y CB 2.790 41.326 38.460 0.127 0.000 1.166 128 Y HN 0.199 8.485 8.280 0.009 0.000 0.464 129 I N 7.490 127.821 120.570 -0.399 0.000 2.465 129 I HA 0.494 4.639 4.170 -0.328 -0.172 0.291 129 I C -1.716 174.091 176.117 -0.517 0.000 1.014 129 I CA -1.328 59.742 61.300 -0.383 0.000 1.093 129 I CB 3.466 41.333 38.000 -0.222 0.000 1.267 129 I HN 0.691 8.708 8.210 -0.322 0.000 0.431 130 Q N 5.168 124.731 119.800 -0.394 0.000 2.321 130 Q HA 0.658 5.080 4.340 -0.170 -0.184 0.270 130 Q C -1.283 174.578 176.000 -0.232 0.000 1.032 130 Q CA -1.748 53.925 55.803 -0.216 0.000 0.784 130 Q CB 3.516 32.243 28.738 -0.020 0.000 1.264 130 Q HN 0.409 8.471 8.270 -0.346 0.000 0.448 131 H N 5.722 124.735 119.070 -0.095 0.000 2.504 131 H HA 0.664 5.287 4.556 -0.174 -0.171 0.322 131 H C -0.191 175.071 175.328 -0.110 0.000 1.055 131 H CA -1.783 54.191 56.048 -0.123 0.000 1.231 131 H CB 2.408 32.141 29.762 -0.049 0.000 1.417 131 H HN 0.670 9.044 8.280 0.156 0.000 0.472 132 T N 6.698 121.185 114.554 -0.112 0.000 2.794 132 T HA 0.610 5.148 4.350 0.042 -0.162 0.280 132 T C -1.152 173.434 174.700 -0.190 0.000 0.987 132 T CA -0.166 61.901 62.100 -0.056 0.000 0.993 132 T CB 1.131 69.982 68.868 -0.028 0.000 0.939 132 T HN 0.373 8.514 8.240 -0.165 0.000 0.449 133 Y N 4.675 124.998 120.300 0.038 0.000 2.485 133 Y HA 0.531 5.282 4.550 0.025 -0.186 0.345 133 Y C -1.435 174.471 175.900 0.010 0.000 0.998 133 Y CA -1.641 56.471 58.100 0.020 0.000 1.059 133 Y CB 4.005 42.453 38.460 -0.019 0.000 1.234 133 Y HN 0.875 9.348 8.280 0.323 0.000 0.461 134 R N 0.596 121.157 120.500 0.100 0.000 2.532 134 R HA 0.369 4.610 4.340 -0.166 0.000 0.297 134 R C -0.568 175.704 176.300 -0.046 0.000 0.984 134 R CA -0.647 55.399 56.100 -0.089 0.000 0.884 134 R CB 2.761 32.941 30.300 -0.200 0.000 1.182 134 R HN 0.496 8.828 8.270 0.103 0.000 0.442 135 K N 5.914 126.272 120.400 -0.070 0.000 3.150 135 K HA -0.272 4.017 4.320 -0.053 0.000 0.267 135 K C -0.091 176.508 176.600 -0.002 0.000 1.028 135 K CA 1.038 57.297 56.287 -0.046 0.000 0.753 135 K CB -2.936 29.531 32.500 -0.055 0.000 1.288 135 K HN 1.113 9.303 8.250 -0.099 0.000 0.473 136 G N -4.185 104.627 108.800 0.020 0.000 2.196 136 G HA2 -0.429 3.534 3.960 0.005 0.000 0.268 136 G HA3 -0.429 3.537 3.960 0.009 0.000 0.268 136 G C -0.467 174.524 174.900 0.153 0.000 0.975 136 G CA 0.233 45.359 45.100 0.043 0.000 0.648 136 G HN 0.300 8.597 8.290 0.012 0.000 0.538 137 V N 2.611 122.614 119.914 0.147 0.000 2.394 137 V HA 0.021 4.218 4.120 0.128 0.000 0.282 137 V C -0.921 175.227 176.094 0.090 0.000 1.031 137 V CA -1.401 60.971 62.300 0.121 0.000 0.881 137 V CB 1.086 32.933 31.823 0.040 0.000 0.982 137 V HN -0.383 7.684 8.190 0.103 0.184 0.451 138 K N 8.990 129.372 120.400 -0.030 0.000 2.412 138 K HA -0.126 3.867 4.320 -0.769 -0.135 0.284 138 K C 0.143 176.623 176.600 -0.199 0.000 1.046 138 K CA 1.180 57.230 56.287 -0.395 0.000 0.999 138 K CB -0.030 32.216 32.500 -0.423 0.000 0.941 138 K HN 0.509 8.781 8.250 0.037 0.000 0.474 139 I N 0.470 120.929 120.570 -0.184 0.000 4.181 139 I HA 0.280 4.411 4.170 -0.065 0.000 0.331 139 I C -0.217 175.846 176.117 -0.089 0.000 1.312 139 I CA -0.432 60.820 61.300 -0.080 0.000 1.146 139 I CB 1.588 39.591 38.000 0.006 0.000 1.074 139 I HN 0.534 8.602 8.210 -0.237 0.000 0.402 140 D N 0.062 120.376 120.400 -0.143 0.000 2.706 140 D HA 0.143 4.714 4.640 -0.115 0.000 0.225 140 D C -2.614 173.577 176.300 -0.182 0.000 1.241 140 D CA 0.069 53.991 54.000 -0.130 0.000 0.784 140 D CB 3.189 43.935 40.800 -0.090 0.000 1.521 140 D HN -0.719 7.529 8.370 -0.203 0.000 0.461 141 K N 4.395 124.675 120.400 -0.200 0.000 2.507 141 K HA 0.591 4.856 4.320 -0.392 -0.181 0.252 141 K C -1.303 175.122 176.600 -0.291 0.000 0.943 141 K CA -1.123 54.975 56.287 -0.316 0.000 0.808 141 K CB 2.782 35.086 32.500 -0.326 0.000 1.142 141 K HN 0.033 8.180 8.250 -0.172 0.000 0.426 142 T N 8.524 122.877 114.554 -0.335 0.000 2.848 142 T HA 0.319 4.455 4.350 -0.358 0.000 0.285 142 T C -2.060 172.350 174.700 -0.483 0.000 0.995 142 T CA -0.572 61.291 62.100 -0.395 0.000 0.970 142 T CB 2.711 71.342 68.868 -0.396 0.000 0.976 142 T HN 0.501 8.532 8.240 -0.349 0.000 0.441 143 D N 5.414 125.534 120.400 -0.466 0.000 2.192 143 D HA 0.506 5.116 4.640 -0.291 -0.145 0.246 143 D C -0.813 175.220 176.300 -0.445 0.000 1.042 143 D CA -0.743 53.044 54.000 -0.355 0.000 0.847 143 D CB 2.140 42.808 40.800 -0.219 0.000 1.186 143 D HN 0.169 8.291 8.370 -0.413 0.000 0.461 144 Y N 1.273 121.568 120.300 -0.008 0.000 2.350 144 Y HA 0.133 4.751 4.550 0.113 0.000 0.338 144 Y C -0.617 175.255 175.900 -0.046 0.000 0.961 144 Y CA -1.440 56.712 58.100 0.087 0.000 1.100 144 Y CB 2.957 41.606 38.460 0.315 0.000 1.179 144 Y HN 0.584 8.916 8.280 0.087 0.000 0.454 145 M N 5.730 125.400 119.600 0.117 0.000 2.264 145 M HA -0.010 4.430 4.480 -0.066 0.000 0.340 145 M C -1.049 175.213 176.300 -0.062 0.000 1.420 145 M CA -1.357 53.942 55.300 -0.002 0.000 1.254 145 M CB -1.553 31.066 32.600 0.031 0.000 1.575 145 M HN 0.505 8.903 8.290 0.180 0.000 0.452 146 V N 6.376 126.109 119.914 -0.301 0.000 2.407 146 V HA -0.101 3.498 4.120 -0.868 0.000 0.245 146 V C 0.360 176.498 176.094 0.073 0.000 1.041 146 V CA 0.778 62.794 62.300 -0.473 0.000 1.040 146 V CB 0.435 31.845 31.823 -0.689 0.000 0.671 146 V HN 0.371 8.377 8.190 -0.307 0.000 0.455 147 G N -2.656 106.144 108.800 -0.000 0.000 2.318 147 G HA2 -0.116 3.766 3.960 -0.130 0.000 0.367 147 G HA3 -0.116 3.789 3.960 -0.092 0.000 0.367 147 G C -3.264 171.408 174.900 -0.380 0.000 1.260 147 G CA -0.715 44.315 45.100 -0.117 0.000 1.055 147 G HN -0.765 7.467 8.290 -0.097 0.000 0.484 148 S N 0.454 115.635 115.700 -0.864 0.000 2.532 148 S HA 0.834 5.210 4.470 -0.410 -0.152 0.299 148 S C -1.126 172.821 174.600 -1.088 0.000 1.105 148 S CA -0.594 57.211 58.200 -0.659 0.000 1.018 148 S CB 2.601 65.610 63.200 -0.319 0.000 1.021 148 S HN 0.062 7.795 8.310 -0.961 0.000 0.483 149 Y N 2.850 123.120 120.300 -0.049 0.000 2.534 149 Y HA 0.235 4.759 4.550 -0.044 0.000 0.345 149 Y C -1.446 174.459 175.900 0.008 0.000 1.031 149 Y CA -0.871 57.180 58.100 -0.082 0.000 1.022 149 Y CB 4.149 42.377 38.460 -0.388 0.000 1.292 149 Y HN 0.020 8.214 8.280 -0.143 0.000 0.459 150 G N -0.306 108.630 108.800 0.227 0.000 2.522 150 G HA2 0.353 4.403 3.960 0.151 0.000 0.304 150 G HA3 0.353 4.414 3.960 0.169 0.000 0.304 150 G C -2.543 172.516 174.900 0.266 0.000 1.210 150 G CA -2.220 42.998 45.100 0.196 0.000 0.960 150 G HN 0.173 8.620 8.290 0.262 0.000 0.497 151 P HA -0.072 4.560 4.420 0.215 -0.083 0.275 151 P C -1.562 175.827 177.300 0.148 0.000 1.228 151 P CA -0.205 63.002 63.100 0.178 0.000 0.786 151 P CB 1.196 32.964 31.700 0.113 0.000 0.927 152 R N 0.539 121.099 120.500 0.101 0.000 2.728 152 R HA 0.235 4.580 4.340 0.008 0.000 0.274 152 R C -1.227 175.036 176.300 -0.062 0.000 1.032 152 R CA -1.208 54.892 56.100 -0.001 0.000 0.866 152 R CB 0.589 30.852 30.300 -0.061 0.000 1.263 152 R HN -0.128 8.210 8.270 0.112 0.000 0.475 153 A N -0.004 122.766 122.820 -0.083 0.000 1.873 153 A HA -0.162 4.116 4.320 -0.069 0.000 0.215 153 A C 0.724 178.214 177.584 -0.157 0.000 1.186 153 A CA 1.774 53.755 52.037 -0.094 0.000 0.616 153 A CB -0.156 18.799 19.000 -0.075 0.000 0.823 153 A HN 0.318 8.424 8.150 -0.073 0.000 0.442 154 A N -2.531 120.153 122.820 -0.227 0.000 2.371 154 A HA 0.097 4.287 4.320 -0.218 0.000 0.257 154 A C -0.302 177.023 177.584 -0.431 0.000 1.089 154 A CA -0.953 50.914 52.037 -0.283 0.000 0.794 154 A CB 0.504 19.340 19.000 -0.273 0.000 1.029 154 A HN -0.265 7.749 8.150 -0.227 0.000 0.488 155 A N 3.248 125.860 122.820 -0.347 0.000 2.561 155 A HA -0.054 4.165 4.320 -0.371 -0.121 0.234 155 A C -0.322 176.917 177.584 -0.576 0.000 1.055 155 A CA 0.730 52.534 52.037 -0.389 0.000 0.756 155 A CB 0.445 19.291 19.000 -0.257 0.000 0.986 155 A HN 0.249 8.240 8.150 -0.265 0.000 0.505 156 Y N 1.702 121.634 120.300 -0.613 0.000 2.323 156 Y HA 0.037 4.264 4.550 -0.538 0.000 0.331 156 Y C -0.976 174.539 175.900 -0.641 0.000 1.092 156 Y CA -0.461 57.165 58.100 -0.790 0.000 1.150 156 Y CB 1.684 39.231 38.460 -1.521 0.000 1.200 156 Y HN 0.306 8.221 8.280 -0.608 0.000 0.472 157 E N 2.325 122.425 120.200 -0.167 0.000 2.191 157 E HA 0.455 4.970 4.350 -0.006 -0.169 0.263 157 E C -1.507 175.169 176.600 0.127 0.000 0.881 157 E CA -1.375 55.008 56.400 -0.028 0.000 0.757 157 E CB 2.640 32.301 29.700 -0.066 0.000 1.147 157 E HN 0.162 8.452 8.360 -0.118 0.000 0.414 158 F N 7.233 127.255 119.950 0.120 0.000 2.436 158 F HA 0.319 4.928 4.527 0.137 0.000 0.340 158 F C -2.395 173.436 175.800 0.051 0.000 1.113 158 F CA -0.746 57.345 58.000 0.152 0.000 1.022 158 F CB 2.463 41.636 39.000 0.288 0.000 1.128 158 F HN 0.446 8.986 8.300 0.401 0.000 0.466 159 L N 7.289 127.962 121.223 -0.916 0.000 2.346 159 L HA 0.740 4.991 4.340 -0.480 -0.199 0.276 159 L C 0.434 176.661 176.870 -1.072 0.000 1.006 159 L CA -1.780 52.624 54.840 -0.726 0.000 0.817 159 L CB 3.319 45.150 42.059 -0.381 0.000 1.272 159 L HN 0.244 7.910 8.230 -0.941 0.000 0.421 160 T N 1.580 115.758 114.554 -0.626 0.000 2.813 160 T HA 0.301 4.407 4.350 -0.406 0.000 0.297 160 T C -1.688 172.878 174.700 -0.224 0.000 1.036 160 T CA -2.033 59.815 62.100 -0.420 0.000 1.044 160 T CB -0.560 68.038 68.868 -0.450 0.000 0.993 160 T HN 0.533 8.510 8.240 -0.439 0.000 0.535 161 P HA -0.024 4.359 4.420 -0.061 0.000 0.269 161 P C -0.742 176.501 177.300 -0.094 0.000 1.215 161 P CA -0.369 62.707 63.100 -0.040 0.000 0.780 161 P CB 0.218 31.946 31.700 0.046 0.000 0.898 162 V N 1.128 120.983 119.914 -0.099 0.000 2.617 162 V HA -0.226 3.955 4.120 -0.186 -0.172 0.304 162 V C 0.321 176.320 176.094 -0.158 0.000 1.040 162 V CA 1.203 63.421 62.300 -0.136 0.000 1.149 162 V CB -0.310 31.467 31.823 -0.077 0.000 0.914 162 V HN 0.206 8.350 8.190 -0.075 0.000 0.487 163 E N 8.597 128.616 120.200 -0.301 0.000 2.392 163 E HA 0.372 4.641 4.350 -0.135 0.000 0.269 163 E C -2.091 174.399 176.600 -0.184 0.000 0.924 163 E CA -2.409 53.834 56.400 -0.261 0.000 0.784 163 E CB 3.691 33.181 29.700 -0.349 0.000 1.292 163 E HN 0.545 8.640 8.360 -0.443 0.000 0.447 164 E N 1.041 121.233 120.200 -0.013 0.000 2.171 164 E HA 0.433 5.060 4.350 0.150 -0.187 0.271 164 E C -0.638 176.081 176.600 0.197 0.000 0.916 164 E CA -1.456 55.007 56.400 0.105 0.000 0.774 164 E CB 1.704 31.441 29.700 0.061 0.000 1.128 164 E HN 0.209 8.563 8.360 -0.010 0.000 0.403 165 A N 6.373 129.365 122.820 0.287 0.000 2.520 165 A HA 0.075 4.503 4.320 0.180 0.000 0.235 165 A C -1.933 175.675 177.584 0.040 0.000 1.065 165 A CA -0.747 51.376 52.037 0.142 0.000 0.764 165 A CB -0.701 18.298 19.000 -0.001 0.000 1.002 165 A HN 0.344 8.691 8.150 0.329 0.000 0.502 166 P HA 0.097 4.522 4.420 0.008 0.000 0.275 166 P C -1.597 175.700 177.300 -0.005 0.000 1.266 166 P CA -0.472 62.624 63.100 -0.007 0.000 0.793 166 P CB 0.994 32.683 31.700 -0.018 0.000 1.074 167 K N -4.983 115.421 120.400 0.006 0.000 2.533 167 K HA 0.058 4.465 4.320 -0.009 -0.093 0.272 167 K C -0.556 176.049 176.600 0.009 0.000 0.985 167 K CA -1.129 55.157 56.287 -0.001 0.000 0.876 167 K CB 3.080 35.575 32.500 -0.007 0.000 1.452 167 K HN -0.108 8.149 8.250 0.013 0.000 0.439 168 G N -0.320 108.482 108.800 0.003 0.000 2.650 168 G HA2 -0.242 3.719 3.960 0.003 0.000 0.686 168 G HA3 -0.242 3.724 3.960 0.010 0.000 0.686 168 G C -0.686 174.221 174.900 0.012 0.000 1.205 168 G CA -0.642 44.462 45.100 0.007 0.000 0.781 168 G HN 0.003 8.607 8.290 -0.005 -0.317 0.648 169 M N 0.279 119.884 119.600 0.008 0.000 2.144 169 M HA -0.308 4.176 4.480 0.006 0.000 0.260 169 M C 1.581 177.889 176.300 0.014 0.000 1.067 169 M CA 2.698 58.002 55.300 0.008 0.000 1.095 169 M CB -0.086 32.516 32.600 0.003 0.000 1.365 169 M HN 0.168 8.461 8.290 0.005 0.000 0.406 170 L N -0.982 120.251 121.223 0.016 0.000 2.079 170 L HA -0.293 4.053 4.340 0.010 0.000 0.210 170 L C 0.511 177.404 176.870 0.038 0.000 1.081 170 L CA 2.577 57.428 54.840 0.019 0.000 0.752 170 L CB -0.498 41.572 42.059 0.019 0.000 0.896 170 L HN 0.001 8.228 8.230 0.015 0.012 0.433 171 A N -4.930 117.928 122.820 0.063 0.000 2.178 171 A HA 0.033 4.453 4.320 0.167 0.000 0.211 171 A C -0.371 177.315 177.584 0.170 0.000 1.157 171 A CA -0.336 51.780 52.037 0.132 0.000 0.780 171 A CB 0.169 19.234 19.000 0.108 0.000 0.828 171 A HN -0.534 7.635 8.150 0.050 0.011 0.476 172 R N -1.432 119.121 120.500 0.088 0.000 2.594 172 R HA -0.322 4.164 4.340 0.108 -0.081 0.272 172 R C 0.167 176.499 176.300 0.053 0.000 1.074 172 R CA 1.063 57.209 56.100 0.078 0.000 1.105 172 R CB 0.643 30.959 30.300 0.026 0.000 1.008 172 R HN -0.842 7.355 8.270 0.055 0.106 0.472 173 G N 1.818 110.657 108.800 0.066 0.000 2.318 173 G HA2 -0.218 3.742 3.960 0.001 0.000 0.367 173 G HA3 -0.218 3.701 3.960 -0.067 0.000 0.367 173 G C -2.593 172.309 174.900 0.004 0.000 1.260 173 G CA -0.775 44.322 45.100 -0.006 0.000 1.055 173 G HN 0.016 8.364 8.290 0.096 0.000 0.484 174 S N 0.925 116.563 115.700 -0.104 0.000 2.554 174 S HA 0.647 5.334 4.470 0.083 -0.167 0.278 174 S C -0.927 173.510 174.600 -0.271 0.000 1.242 174 S CA 0.348 58.515 58.200 -0.055 0.000 1.051 174 S CB 1.396 64.581 63.200 -0.025 0.000 0.986 174 S HN 0.002 8.234 8.310 -0.130 0.000 0.502 175 Y N 1.697 121.984 120.300 -0.023 0.000 2.462 175 Y HA 0.471 5.155 4.550 -0.011 -0.141 0.346 175 Y C -0.920 174.936 175.900 -0.072 0.000 0.976 175 Y CA -1.755 56.324 58.100 -0.036 0.000 1.044 175 Y CB 4.146 42.574 38.460 -0.053 0.000 1.230 175 Y HN 0.611 9.032 8.280 0.235 0.000 0.455 176 S N 0.685 116.436 115.700 0.086 0.000 2.503 176 S HA 0.758 5.396 4.470 -0.086 -0.220 0.301 176 S C -0.969 173.612 174.600 -0.032 0.000 1.087 176 S CA -1.462 56.726 58.200 -0.020 0.000 1.042 176 S CB 2.545 65.725 63.200 -0.034 0.000 1.043 176 S HN 0.490 8.879 8.310 0.131 0.000 0.489 177 I N 1.854 122.250 120.570 -0.290 0.000 2.436 177 I HA 0.712 4.996 4.170 -0.126 -0.190 0.289 177 I C -0.976 175.014 176.117 -0.211 0.000 1.010 177 I CA -2.569 58.506 61.300 -0.375 0.000 1.098 177 I CB 2.163 39.519 38.000 -1.074 0.000 1.266 177 I HN 0.871 8.849 8.210 -0.387 0.000 0.434 178 K N 7.334 127.746 120.400 0.021 0.000 2.293 178 K HA 0.467 4.907 4.320 -0.013 -0.127 0.267 178 K C -0.916 175.681 176.600 -0.004 0.000 1.010 178 K CA -1.065 55.239 56.287 0.028 0.000 0.875 178 K CB 1.645 34.190 32.500 0.074 0.000 1.106 178 K HN 0.707 9.042 8.250 0.143 0.000 0.450 179 S N 5.022 120.593 115.700 -0.214 0.000 2.509 179 S HA 0.969 5.475 4.470 -0.280 -0.205 0.297 179 S C -1.591 172.747 174.600 -0.436 0.000 1.118 179 S CA -1.077 56.858 58.200 -0.442 0.000 1.074 179 S CB 2.575 65.178 63.200 -0.996 0.000 1.038 179 S HN 0.626 8.763 8.310 -0.288 0.000 0.498 180 R N 4.429 124.814 120.500 -0.192 0.000 2.574 180 R HA 0.566 5.124 4.340 0.115 -0.149 0.288 180 R C -2.558 173.924 176.300 0.304 0.000 1.004 180 R CA -0.885 55.255 56.100 0.066 0.000 0.895 180 R CB 4.249 34.594 30.300 0.076 0.000 1.191 180 R HN 0.395 8.533 8.270 -0.219 0.000 0.444 181 F N 8.554 128.700 119.950 0.327 0.000 2.426 181 F HA 0.867 5.758 4.527 0.340 -0.160 0.348 181 F C -2.060 173.895 175.800 0.259 0.000 1.124 181 F CA -1.147 57.064 58.000 0.350 0.000 1.008 181 F CB 3.624 42.879 39.000 0.425 0.000 1.139 181 F HN 0.685 9.355 8.300 0.617 0.000 0.452 182 T N 6.251 120.780 114.554 -0.042 0.000 2.618 182 T HA 0.572 5.118 4.350 0.058 -0.161 0.286 182 T C -2.145 172.517 174.700 -0.064 0.000 1.027 182 T CA -2.845 59.254 62.100 -0.002 0.000 1.063 182 T CB 2.018 70.868 68.868 -0.029 0.000 1.440 182 T HN 0.667 8.724 8.240 -0.306 0.000 0.505 183 D N -2.422 117.949 120.400 -0.049 0.000 2.838 183 D HA 0.363 5.159 4.640 -0.088 -0.209 0.334 183 D C 0.298 176.572 176.300 -0.043 0.000 1.315 183 D CA -0.974 53.006 54.000 -0.035 0.000 0.917 183 D CB 2.231 43.089 40.800 0.097 0.000 1.435 183 D HN -0.193 8.137 8.370 -0.066 0.000 0.517 184 D N -1.900 118.481 120.400 -0.032 0.000 2.218 184 D HA -0.125 4.491 4.640 -0.040 0.000 0.204 184 D C 0.283 176.568 176.300 -0.025 0.000 0.976 184 D CA 2.878 56.859 54.000 -0.032 0.000 0.853 184 D CB -0.073 40.709 40.800 -0.029 0.000 0.939 184 D HN -0.045 8.310 8.370 -0.025 0.000 0.481 185 D N -3.383 117.007 120.400 -0.018 0.000 2.340 185 D HA 0.024 4.654 4.640 -0.017 0.000 0.220 185 D C -0.843 175.433 176.300 -0.039 0.000 1.039 185 D CA 0.135 54.122 54.000 -0.020 0.000 0.866 185 D CB 0.153 40.949 40.800 -0.007 0.000 0.913 185 D HN -0.637 7.886 8.370 -0.008 -0.157 0.523 186 K N -6.162 114.207 120.400 -0.052 0.000 3.160 186 K HA -0.451 3.889 4.320 -0.058 -0.055 0.280 186 K C -0.638 175.907 176.600 -0.092 0.000 1.154 186 K CA 0.627 56.878 56.287 -0.059 0.000 0.822 186 K CB -3.390 29.088 32.500 -0.038 0.000 1.239 186 K HN -0.127 7.965 8.250 -0.049 0.128 0.489 187 T N 2.376 116.832 114.554 -0.163 0.000 2.916 187 T HA -0.205 4.044 4.350 -0.168 0.000 0.303 187 T C -1.008 173.507 174.700 -0.308 0.000 1.025 187 T CA 1.621 63.560 62.100 -0.269 0.000 1.142 187 T CB 0.505 69.102 68.868 -0.452 0.000 0.947 187 T HN -0.713 7.628 8.240 -0.159 -0.197 0.544 188 D N 4.566 124.871 120.400 -0.158 0.000 2.517 188 D HA 0.007 4.652 4.640 0.009 0.000 0.220 188 D C 0.530 176.848 176.300 0.031 0.000 1.158 188 D CA -1.010 52.974 54.000 -0.026 0.000 0.992 188 D CB -0.213 40.607 40.800 0.034 0.000 1.058 188 D HN 0.294 8.597 8.370 -0.112 0.000 0.516 189 H N 3.953 123.148 119.070 0.208 0.000 2.353 189 H HA -0.228 4.439 4.556 0.184 0.000 0.300 189 H C 0.197 175.677 175.328 0.252 0.000 1.090 189 H CA 2.469 58.662 56.048 0.241 0.000 1.327 189 H CB 0.964 30.939 29.762 0.354 0.000 1.383 189 H HN -0.245 8.056 8.280 0.034 0.000 0.508 190 L N -5.032 116.472 121.223 0.468 0.000 2.643 190 L HA 0.245 4.795 4.340 0.350 0.000 0.256 190 L C -2.496 174.729 176.870 0.592 0.000 0.931 190 L CA 0.604 55.720 54.840 0.460 0.000 0.895 190 L CB 3.225 45.532 42.059 0.412 0.000 1.430 190 L HN -0.898 7.652 8.230 0.533 0.000 0.419 191 S N 3.078 119.087 115.700 0.513 0.000 2.521 191 S HA 0.870 5.721 4.470 0.336 -0.180 0.295 191 S C -1.477 173.466 174.600 0.572 0.000 1.098 191 S CA -1.047 57.401 58.200 0.413 0.000 0.999 191 S CB 2.134 65.461 63.200 0.212 0.000 1.034 191 S HN -0.035 8.533 8.310 0.430 0.000 0.483 192 W N 1.747 123.222 121.300 0.292 0.000 3.066 192 W HA 0.411 5.226 4.660 0.257 0.000 0.330 192 W C -3.170 173.600 176.519 0.419 0.000 1.253 192 W CA -1.165 56.384 57.345 0.339 0.000 1.187 192 W CB 1.344 31.060 29.460 0.428 0.000 1.434 192 W HN 0.538 8.744 8.180 0.044 0.000 0.572 193 E N 0.425 120.956 120.200 0.551 0.000 2.266 193 E HA 0.977 5.687 4.350 0.265 -0.200 0.268 193 E C -1.440 175.555 176.600 0.658 0.000 0.879 193 E CA -1.291 55.347 56.400 0.397 0.000 0.762 193 E CB 3.690 33.503 29.700 0.188 0.000 1.199 193 E HN 0.079 8.827 8.360 0.647 0.000 0.422 194 W N -2.013 119.430 121.300 0.239 0.000 2.988 194 W HA 0.374 5.154 4.660 0.200 0.000 0.355 194 W C -3.142 173.446 176.519 0.116 0.000 1.233 194 W CA -1.828 55.630 57.345 0.188 0.000 1.176 194 W CB 1.245 30.807 29.460 0.171 0.000 1.477 194 W HN 0.479 8.711 8.180 0.086 0.000 0.582 195 N N -1.619 117.198 118.700 0.195 0.000 2.229 195 N HA 0.684 5.528 4.740 -0.070 -0.146 0.298 195 N C -1.695 173.896 175.510 0.136 0.000 1.114 195 N CA -0.381 52.695 53.050 0.042 0.000 0.776 195 N CB 4.152 42.673 38.487 0.057 0.000 1.501 195 N HN 0.063 8.621 8.380 0.297 0.000 0.474 196 L N 3.035 124.314 121.223 0.094 0.000 2.386 196 L HA 0.655 5.332 4.340 0.281 -0.169 0.271 196 L C -1.995 174.986 176.870 0.185 0.000 0.993 196 L CA -1.315 53.635 54.840 0.183 0.000 0.819 196 L CB 4.465 46.575 42.059 0.085 0.000 1.294 196 L HN 0.571 8.833 8.230 0.053 0.000 0.414 197 T N 8.298 122.953 114.554 0.170 0.000 2.815 197 T HA 0.441 5.064 4.350 0.173 -0.170 0.289 197 T C -1.441 173.318 174.700 0.099 0.000 1.000 197 T CA -0.603 61.583 62.100 0.144 0.000 0.958 197 T CB 1.326 70.257 68.868 0.105 0.000 0.944 197 T HN 0.635 8.983 8.240 0.180 0.000 0.442 198 I N 7.871 128.512 120.570 0.118 0.000 2.325 198 I HA 0.504 4.854 4.170 -0.046 -0.208 0.291 198 I C -0.674 175.441 176.117 -0.004 0.000 1.019 198 I CA -1.940 59.376 61.300 0.026 0.000 1.302 198 I CB -0.819 37.220 38.000 0.064 0.000 1.401 198 I HN 0.537 8.869 8.210 0.204 0.000 0.485 199 K N 7.315 127.664 120.400 -0.086 0.000 2.350 199 K HA 0.305 4.600 4.320 -0.041 0.000 0.241 199 K C 0.026 176.549 176.600 -0.129 0.000 0.994 199 K CA -1.831 54.407 56.287 -0.081 0.000 0.839 199 K CB 3.649 36.109 32.500 -0.067 0.000 1.244 199 K HN 0.033 8.192 8.250 -0.151 0.000 0.443 200 K N 0.855 121.204 120.400 -0.085 0.000 2.147 200 K HA -0.209 4.058 4.320 -0.088 0.000 0.205 200 K C -0.724 175.798 176.600 -0.130 0.000 1.049 200 K CA 2.509 58.743 56.287 -0.087 0.000 0.936 200 K CB 0.536 33.010 32.500 -0.043 0.000 0.722 200 K HN 0.518 8.735 8.250 -0.056 0.000 0.446 201 D N -4.433 115.888 120.400 -0.132 0.000 2.581 201 D HA 0.122 4.637 4.640 -0.209 0.000 0.232 201 D C -1.007 175.208 176.300 -0.143 0.000 1.143 201 D CA -0.783 53.134 54.000 -0.139 0.000 0.881 201 D CB 2.150 42.946 40.800 -0.007 0.000 1.500 201 D HN -0.668 7.629 8.370 -0.100 0.014 0.458 202 W N 0.000 121.314 121.300 0.024 0.000 2.388 202 W HA 0.000 4.677 4.660 0.029 0.000 0.303 202 W CA 0.000 57.361 57.345 0.026 0.000 1.226 202 W CB 0.000 29.472 29.460 0.020 0.000 1.126 202 W HN 0.000 8.196 8.180 0.026 0.000 0.535