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 1rgr_1_A DATA FIRST_RESID 62 DATA SEQUENCE EYEEITLERG NSGLGFSIAG GTDNPHIGDD PSIFITKIIP GGAAAQDGRL DATA SEQUENCE RVNDSILFVN EVDVREVTHS AAVEALKEAG SIVRLYVMRR KPP 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 62 E HA 0.000 4.367 4.350 0.028 0.000 0.291 62 E C 0.000 176.699 176.600 0.166 0.000 1.382 62 E CA 0.000 56.462 56.400 0.103 0.000 0.976 62 E CB 0.000 29.750 29.700 0.083 0.000 0.812 63 Y N -1.449 118.892 120.300 0.070 0.000 2.391 63 Y HA 0.927 5.755 4.550 0.105 -0.215 0.341 63 Y C -1.241 174.721 175.900 0.103 0.000 0.965 63 Y CA -2.869 55.290 58.100 0.099 0.000 1.067 63 Y CB 2.239 40.771 38.460 0.120 0.000 1.199 63 Y HN -0.355 7.833 8.280 -0.153 0.000 0.450 64 E N 3.411 123.672 120.200 0.101 0.000 2.191 64 E HA 0.257 4.581 4.350 -0.043 0.000 0.278 64 E C -0.742 175.955 176.600 0.162 0.000 0.972 64 E CA -1.678 54.754 56.400 0.053 0.000 0.804 64 E CB 2.333 32.067 29.700 0.057 0.000 1.110 64 E HN 0.282 8.760 8.360 0.197 0.000 0.394 65 E N 3.386 123.669 120.200 0.140 0.000 2.109 65 E HA 0.431 5.098 4.350 0.326 -0.121 0.278 65 E C -0.763 175.873 176.600 0.061 0.000 0.954 65 E CA -0.404 56.129 56.400 0.220 0.000 0.779 65 E CB 0.978 30.869 29.700 0.317 0.000 1.093 65 E HN 0.388 8.782 8.360 0.056 0.000 0.401 66 I N 7.794 128.340 120.570 -0.040 0.000 2.468 66 I HA 0.280 4.451 4.170 0.001 0.000 0.284 66 I C -1.342 174.720 176.117 -0.092 0.000 1.038 66 I CA -0.821 60.460 61.300 -0.031 0.000 1.083 66 I CB 2.189 40.195 38.000 0.010 0.000 1.223 66 I HN 1.059 9.184 8.210 -0.141 0.000 0.443 67 T N 8.701 123.227 114.554 -0.047 0.000 2.806 67 T HA 0.386 4.833 4.350 -0.085 -0.148 0.290 67 T C -1.183 173.521 174.700 0.007 0.000 0.966 67 T CA 0.023 62.099 62.100 -0.039 0.000 1.060 67 T CB 0.944 69.805 68.868 -0.011 0.000 0.927 67 T HN 0.144 8.377 8.240 -0.012 0.000 0.485 68 L N 6.088 127.327 121.223 0.028 0.000 2.401 68 L HA 0.435 5.006 4.340 0.045 -0.205 0.266 68 L C -2.314 174.595 176.870 0.065 0.000 0.991 68 L CA -1.770 53.111 54.840 0.068 0.000 0.818 68 L CB 4.635 46.787 42.059 0.154 0.000 1.321 68 L HN 0.789 9.023 8.230 0.007 0.000 0.413 69 E N 3.550 123.778 120.200 0.046 0.000 2.129 69 E HA -0.033 4.440 4.350 0.037 -0.101 0.283 69 E C -0.958 175.674 176.600 0.054 0.000 1.080 69 E CA -0.676 55.747 56.400 0.038 0.000 0.867 69 E CB -0.398 29.313 29.700 0.018 0.000 1.056 69 E HN 0.297 9.006 8.360 0.033 -0.329 0.404 70 R N 6.160 126.702 120.500 0.070 0.000 2.491 70 R HA -0.102 4.320 4.340 0.137 0.000 0.283 70 R C 0.086 176.416 176.300 0.051 0.000 1.072 70 R CA 0.150 56.303 56.100 0.089 0.000 1.048 70 R CB 1.064 31.415 30.300 0.085 0.000 0.983 70 R HN -0.398 7.814 8.270 0.057 0.092 0.450 71 G N 3.596 112.424 108.800 0.048 0.000 2.699 71 G HA2 -0.161 3.809 3.960 0.016 0.000 0.246 71 G HA3 -0.161 3.946 3.960 0.023 -0.133 0.246 71 G C -0.340 174.578 174.900 0.030 0.000 1.219 71 G CA -0.695 44.422 45.100 0.028 0.000 0.866 71 G HN 0.335 8.667 8.290 0.070 0.000 0.572 72 N N -1.321 117.391 118.700 0.020 0.000 2.022 72 N HA -0.299 4.452 4.740 0.018 0.000 0.195 72 N C 1.364 176.886 175.510 0.020 0.000 1.063 72 N CA 2.694 55.755 53.050 0.018 0.000 0.851 72 N CB 0.129 38.623 38.487 0.012 0.000 1.050 72 N HN 0.277 8.666 8.380 0.015 0.000 0.425 73 S N -2.887 112.825 115.700 0.019 0.000 2.497 73 S HA 0.021 4.502 4.470 0.019 0.000 0.221 73 S C -0.561 174.055 174.600 0.027 0.000 1.037 73 S CA 0.248 58.460 58.200 0.020 0.000 0.920 73 S CB 0.909 64.118 63.200 0.015 0.000 0.800 73 S HN -0.237 8.083 8.310 0.018 0.000 0.505 74 G N 0.390 109.209 108.800 0.032 0.000 2.495 74 G HA2 0.322 4.312 3.960 0.050 0.000 0.318 74 G HA3 0.322 4.305 3.960 0.039 0.000 0.318 74 G C -1.311 173.624 174.900 0.059 0.000 1.257 74 G CA -0.854 44.273 45.100 0.045 0.000 0.962 74 G HN -0.496 7.810 8.290 0.027 0.000 0.483 75 L N 1.918 123.202 121.223 0.102 0.000 1.972 75 L HA -0.079 4.338 4.340 0.128 0.000 0.209 75 L C 1.748 178.662 176.870 0.073 0.000 1.125 75 L CA 1.138 56.073 54.840 0.160 0.000 0.784 75 L CB -0.109 42.159 42.059 0.349 0.000 0.902 75 L HN 0.384 8.677 8.230 0.106 0.000 0.444 76 G N -6.628 102.223 108.800 0.086 0.000 2.507 76 G HA2 -0.156 3.776 3.960 -0.048 0.000 0.225 76 G HA3 -0.156 3.681 3.960 -0.223 -0.011 0.225 76 G C -1.151 173.608 174.900 -0.236 0.000 1.078 76 G CA -0.265 44.773 45.100 -0.104 0.000 0.939 76 G HN -0.231 8.209 8.290 0.251 0.000 0.538 77 F N -1.027 118.926 119.950 0.006 0.000 2.706 77 F HA 0.360 4.891 4.527 0.007 0.000 0.328 77 F C -1.331 174.476 175.800 0.012 0.000 1.123 77 F CA -2.053 55.952 58.000 0.009 0.000 0.978 77 F CB 3.615 42.622 39.000 0.011 0.000 1.404 77 F HN -0.583 7.915 8.300 0.331 0.000 0.497 78 S N 1.013 116.844 115.700 0.219 0.000 2.720 78 S HA 0.379 4.917 4.470 0.114 0.000 0.278 78 S C -1.739 172.920 174.600 0.099 0.000 1.172 78 S CA -0.538 57.735 58.200 0.122 0.000 1.019 78 S CB 1.926 65.172 63.200 0.077 0.000 1.049 78 S HN 0.435 8.897 8.310 0.254 0.000 0.483 79 I N 1.488 122.107 120.570 0.082 0.000 2.353 79 I HA 0.593 4.941 4.170 0.076 -0.132 0.293 79 I C -0.877 175.274 176.117 0.057 0.000 0.992 79 I CA -1.454 59.889 61.300 0.070 0.000 1.268 79 I CB 1.370 39.404 38.000 0.057 0.000 1.387 79 I HN 0.231 8.492 8.210 0.085 0.000 0.478 80 A N 6.991 129.847 122.820 0.060 0.000 2.251 80 A HA 0.242 4.565 4.320 0.005 0.000 0.278 80 A C -0.567 177.055 177.584 0.064 0.000 1.206 80 A CA -0.728 51.338 52.037 0.048 0.000 0.822 80 A CB 1.201 20.219 19.000 0.031 0.000 1.187 80 A HN 0.381 8.473 8.150 0.091 0.113 0.504 81 G N -3.450 105.391 108.800 0.069 0.000 2.477 81 G HA2 0.439 4.387 3.960 -0.019 0.000 0.304 81 G HA3 0.439 4.550 3.960 -0.004 -0.154 0.304 81 G C -1.095 173.825 174.900 0.034 0.000 1.175 81 G CA -0.970 44.143 45.100 0.023 0.000 0.907 81 G HN 0.264 8.620 8.290 0.110 0.000 0.509 82 G N -1.349 107.488 108.800 0.063 0.000 2.857 82 G HA2 0.552 4.475 3.960 -0.063 0.000 0.217 82 G HA3 0.552 4.671 3.960 0.026 -0.143 0.217 82 G C 0.188 175.100 174.900 0.019 0.000 1.357 82 G CA -0.653 44.454 45.100 0.012 0.000 1.033 82 G HN -0.656 7.710 8.290 0.127 0.000 0.571 83 T N 0.054 114.608 114.554 0.000 0.000 2.720 83 T HA -0.349 4.002 4.350 0.001 0.000 0.268 83 T C 1.253 175.967 174.700 0.022 0.000 1.037 83 T CA 3.849 65.950 62.100 0.003 0.000 1.144 83 T CB -0.219 68.641 68.868 -0.015 0.000 0.864 83 T HN -0.332 7.894 8.240 -0.023 0.000 0.444 84 D N 0.374 120.802 120.400 0.046 0.000 2.144 84 D HA -0.243 4.420 4.640 0.037 0.000 0.199 84 D C -0.105 176.230 176.300 0.060 0.000 0.984 84 D CA 1.847 55.885 54.000 0.062 0.000 0.834 84 D CB -0.316 40.541 40.800 0.095 0.000 0.955 84 D HN 0.213 8.615 8.370 0.054 0.000 0.465 85 N N -1.841 116.897 118.700 0.062 0.000 2.675 85 N HA 0.345 5.082 4.740 -0.005 0.000 0.254 85 N C -3.128 172.382 175.510 -0.001 0.000 1.224 85 N CA -2.889 50.158 53.050 -0.004 0.000 0.777 85 N CB 1.101 39.525 38.487 -0.104 0.000 1.256 85 N HN 0.005 8.439 8.380 0.090 0.000 0.531 86 P HA 0.480 5.005 4.420 0.063 -0.068 0.303 86 P C -0.625 176.714 177.300 0.066 0.000 1.350 86 P CA -0.694 62.434 63.100 0.047 0.000 0.880 86 P CB 1.563 33.282 31.700 0.032 0.000 1.018 87 H N 4.742 123.839 119.070 0.045 0.000 2.489 87 H HA -0.257 4.318 4.556 0.032 0.000 0.295 87 H C -0.718 174.649 175.328 0.065 0.000 1.082 87 H CA 1.978 58.063 56.048 0.061 0.000 1.295 87 H CB 0.485 30.309 29.762 0.103 0.000 1.380 87 H HN 0.686 9.102 8.280 0.227 0.000 0.548 88 I N -6.164 114.428 120.570 0.037 0.000 2.651 88 I HA 0.164 4.300 4.170 -0.057 0.000 0.287 88 I C -0.324 175.822 176.117 0.047 0.000 1.244 88 I CA -2.310 59.005 61.300 0.025 0.000 1.061 88 I CB 1.402 39.474 38.000 0.120 0.000 1.286 88 I HN -0.758 7.482 8.210 0.131 0.048 0.434 89 G N 3.209 112.017 108.800 0.013 0.000 2.956 89 G HA2 -0.096 3.875 3.960 0.019 0.000 0.207 89 G HA3 -0.096 3.867 3.960 0.005 0.000 0.207 89 G C -0.435 174.479 174.900 0.024 0.000 1.162 89 G CA 0.708 45.818 45.100 0.016 0.000 0.796 89 G HN 0.354 8.638 8.290 -0.009 0.000 0.527 90 D N -0.996 119.427 120.400 0.038 0.000 2.367 90 D HA 0.038 4.696 4.640 0.030 0.000 0.207 90 D C -0.823 175.515 176.300 0.063 0.000 1.034 90 D CA 0.866 54.892 54.000 0.043 0.000 0.861 90 D CB 0.703 41.526 40.800 0.039 0.000 0.943 90 D HN -0.055 8.240 8.370 0.048 0.104 0.515 91 D N -0.166 120.288 120.400 0.090 0.000 2.445 91 D HA 0.385 5.062 4.640 0.062 0.000 0.236 91 D C -2.477 173.858 176.300 0.057 0.000 1.315 91 D CA -1.720 52.339 54.000 0.099 0.000 0.924 91 D CB 2.594 43.502 40.800 0.181 0.000 1.447 91 D HN -0.681 7.744 8.370 0.091 0.000 0.532 92 P HA 0.130 4.522 4.420 -0.046 0.000 0.268 92 P C -1.845 175.361 177.300 -0.156 0.000 1.485 92 P CA -0.022 63.042 63.100 -0.060 0.000 1.102 92 P CB -0.525 31.152 31.700 -0.038 0.000 1.501 93 S N 2.000 117.500 115.700 -0.334 0.000 2.614 93 S HA 0.174 4.448 4.470 -0.361 -0.021 0.275 93 S C -1.537 172.516 174.600 -0.911 0.000 1.161 93 S CA -0.770 57.086 58.200 -0.574 0.000 0.969 93 S CB 3.364 66.202 63.200 -0.604 0.000 1.059 93 S HN -0.402 7.719 8.310 -0.315 0.000 0.482 94 I N 4.501 124.750 120.570 -0.536 0.000 2.505 94 I HA -0.122 3.883 4.170 -0.275 0.000 0.287 94 I C -1.140 174.756 176.117 -0.369 0.000 1.104 94 I CA -0.920 60.169 61.300 -0.351 0.000 1.387 94 I CB -1.435 36.463 38.000 -0.170 0.000 1.404 94 I HN 0.501 8.485 8.210 -0.377 0.000 0.528 95 F N 6.573 126.528 119.950 0.007 0.000 2.440 95 F HA 0.239 4.767 4.527 0.002 0.000 0.328 95 F C 0.118 175.913 175.800 -0.009 0.000 1.070 95 F CA -1.975 56.024 58.000 -0.003 0.000 1.011 95 F CB 2.461 41.454 39.000 -0.011 0.000 1.226 95 F HN -0.539 7.699 8.300 -0.103 0.000 0.491 96 I N 0.909 121.600 120.570 0.201 0.000 2.304 96 I HA 0.094 4.464 4.170 0.108 -0.136 0.291 96 I C 0.162 176.335 176.117 0.093 0.000 1.018 96 I CA 0.120 61.498 61.300 0.129 0.000 1.260 96 I CB 0.453 38.535 38.000 0.137 0.000 1.390 96 I HN 0.343 8.707 8.210 0.257 0.000 0.475 97 T N 8.696 123.278 114.554 0.046 0.000 3.051 97 T HA -0.042 4.281 4.350 -0.045 0.000 0.255 97 T C -0.803 173.897 174.700 0.000 0.000 1.085 97 T CA 1.982 64.070 62.100 -0.019 0.000 1.109 97 T CB 0.735 69.551 68.868 -0.087 0.000 0.921 97 T HN 0.328 8.603 8.240 0.058 0.000 0.488 98 K N 0.564 120.984 120.400 0.034 0.000 2.477 98 K HA 0.267 4.597 4.320 0.017 0.000 0.255 98 K C -2.723 173.914 176.600 0.061 0.000 0.952 98 K CA -1.806 54.500 56.287 0.032 0.000 0.826 98 K CB 3.373 35.884 32.500 0.018 0.000 1.331 98 K HN -0.424 7.860 8.250 0.056 0.000 0.437 99 I N -1.736 118.853 120.570 0.030 0.000 2.331 99 I HA 0.220 4.404 4.170 0.022 0.000 0.292 99 I C -0.857 175.247 176.117 -0.022 0.000 0.998 99 I CA -1.922 59.377 61.300 -0.002 0.000 1.267 99 I CB 0.599 38.575 38.000 -0.041 0.000 1.386 99 I HN 0.197 8.416 8.210 0.014 0.000 0.476 100 I N 7.026 127.575 120.570 -0.036 0.000 2.517 100 I HA 0.255 4.418 4.170 -0.012 0.000 0.285 100 I C -1.272 174.808 176.117 -0.061 0.000 1.106 100 I CA -3.295 57.986 61.300 -0.032 0.000 1.402 100 I CB -0.422 37.573 38.000 -0.008 0.000 1.399 100 I HN -0.167 7.922 8.210 -0.050 0.091 0.535 101 P HA 0.048 4.436 4.420 -0.054 0.000 0.271 101 P C 0.259 177.533 177.300 -0.045 0.000 1.220 101 P CA 0.445 63.519 63.100 -0.044 0.000 0.768 101 P CB 0.262 31.945 31.700 -0.028 0.000 0.848 102 G N 4.646 113.414 108.800 -0.052 0.000 2.189 102 G HA2 -0.273 3.658 3.960 -0.048 0.000 0.267 102 G HA3 -0.273 3.665 3.960 -0.037 0.000 0.267 102 G C -0.277 174.587 174.900 -0.061 0.000 0.975 102 G CA 0.033 45.103 45.100 -0.049 0.000 0.644 102 G HN 0.365 8.619 8.290 -0.060 0.000 0.537 103 G N -0.864 107.884 108.800 -0.087 0.000 2.509 103 G HA2 0.137 4.057 3.960 -0.067 0.000 0.269 103 G HA3 0.137 4.030 3.960 -0.113 0.000 0.269 103 G C -0.515 174.290 174.900 -0.159 0.000 1.416 103 G CA -1.373 43.664 45.100 -0.105 0.000 1.052 103 G HN -0.677 7.483 8.290 -0.093 0.074 0.542 104 A N 0.186 122.887 122.820 -0.199 0.000 1.851 104 A HA -0.296 4.130 4.320 -0.127 -0.182 0.216 104 A C 1.978 179.323 177.584 -0.398 0.000 1.195 104 A CA 3.478 55.376 52.037 -0.231 0.000 0.622 104 A CB -0.314 18.623 19.000 -0.105 0.000 0.831 104 A HN 0.041 8.042 8.150 -0.167 0.049 0.444 105 A N -1.816 120.491 122.820 -0.856 0.000 1.892 105 A HA -0.344 3.612 4.320 -0.607 0.000 0.218 105 A C 2.106 179.506 177.584 -0.307 0.000 1.188 105 A CA 2.949 54.552 52.037 -0.723 0.000 0.631 105 A CB -0.980 17.431 19.000 -0.982 0.000 0.822 105 A HN -0.361 7.100 8.150 -1.148 0.000 0.447 106 A N -3.405 119.265 122.820 -0.249 0.000 1.897 106 A HA -0.247 4.005 4.320 -0.114 0.000 0.215 106 A C 1.182 178.705 177.584 -0.102 0.000 1.181 106 A CA 2.381 54.334 52.037 -0.139 0.000 0.620 106 A CB -0.770 18.160 19.000 -0.116 0.000 0.821 106 A HN 0.103 8.067 8.150 -0.309 0.000 0.443 107 Q N -0.752 118.985 119.800 -0.106 0.000 1.994 107 Q HA -0.180 4.126 4.340 -0.056 0.000 0.198 107 Q C 1.431 177.396 176.000 -0.058 0.000 0.976 107 Q CA 2.421 58.182 55.803 -0.070 0.000 0.828 107 Q CB 0.039 28.741 28.738 -0.060 0.000 0.894 107 Q HN -0.364 7.822 8.270 -0.140 0.000 0.432 108 D N -0.348 120.013 120.400 -0.066 0.000 2.149 108 D HA -0.132 4.492 4.640 -0.027 0.000 0.201 108 D C 0.230 176.511 176.300 -0.031 0.000 0.972 108 D CA 1.898 55.874 54.000 -0.039 0.000 0.835 108 D CB 1.010 41.792 40.800 -0.030 0.000 0.966 108 D HN -0.258 8.054 8.370 -0.096 0.000 0.476 109 G N -3.508 105.266 108.800 -0.044 0.000 3.107 109 G HA2 0.218 4.166 3.960 -0.019 0.000 0.233 109 G HA3 0.218 4.170 3.960 -0.013 0.000 0.233 109 G C -2.738 172.139 174.900 -0.038 0.000 1.168 109 G CA 0.067 45.151 45.100 -0.027 0.000 0.801 109 G HN -0.731 7.514 8.290 -0.074 0.000 0.605 110 R N -0.994 119.492 120.500 -0.023 0.000 2.584 110 R HA 0.191 4.511 4.340 -0.034 0.000 0.218 110 R C -0.862 175.436 176.300 -0.004 0.000 1.396 110 R CA -0.432 55.655 56.100 -0.021 0.000 1.436 110 R CB -2.214 28.076 30.300 -0.018 0.000 1.468 110 R HN 0.067 8.331 8.270 -0.010 0.000 0.776 111 L N -1.327 119.900 121.223 0.006 0.000 2.671 111 L HA 0.583 4.939 4.340 0.026 0.000 0.188 111 L C -0.252 176.633 176.870 0.026 0.000 1.165 111 L CA -0.937 53.920 54.840 0.030 0.000 0.926 111 L CB 0.517 42.614 42.059 0.063 0.000 1.664 111 L HN -0.098 8.129 8.230 -0.005 0.000 0.512 112 R N -0.627 119.896 120.500 0.038 0.000 2.643 112 R HA 0.315 4.668 4.340 0.022 0.000 0.272 112 R C 0.969 177.305 176.300 0.060 0.000 0.995 112 R CA -0.789 55.331 56.100 0.034 0.000 1.032 112 R CB 1.080 31.394 30.300 0.022 0.000 1.126 112 R HN -0.321 8.162 8.270 0.053 -0.181 0.505 113 V N -1.379 118.565 119.914 0.050 0.000 2.214 113 V HA -0.312 3.876 4.120 0.113 0.000 0.245 113 V C 0.726 176.868 176.094 0.079 0.000 1.047 113 V CA 2.341 64.684 62.300 0.072 0.000 0.998 113 V CB -0.345 31.503 31.823 0.041 0.000 0.633 113 V HN 0.325 8.532 8.190 0.028 0.000 0.446 114 N N -1.131 117.591 118.700 0.036 0.000 2.389 114 N HA -0.385 4.490 4.740 0.020 -0.123 0.194 114 N C -0.510 175.065 175.510 0.108 0.000 1.008 114 N CA 1.858 54.922 53.050 0.024 0.000 0.898 114 N CB -0.403 38.049 38.487 -0.059 0.000 0.957 114 N HN 0.002 8.387 8.380 0.008 0.000 0.447 115 D N -1.422 119.044 120.400 0.110 0.000 3.465 115 D HA -0.229 4.487 4.640 0.126 0.000 0.252 115 D C -0.734 175.664 176.300 0.164 0.000 1.399 115 D CA 1.286 55.364 54.000 0.130 0.000 0.946 115 D CB -0.650 40.217 40.800 0.111 0.000 1.183 115 D HN -0.834 7.493 8.370 0.093 0.099 0.622 116 S N 4.354 120.184 115.700 0.217 0.000 2.411 116 S HA 0.034 4.799 4.470 0.324 -0.101 0.304 116 S C -0.558 174.095 174.600 0.088 0.000 1.098 116 S CA -0.527 57.824 58.200 0.251 0.000 1.068 116 S CB 0.163 63.595 63.200 0.386 0.000 1.032 116 S HN 0.311 8.747 8.310 0.210 0.000 0.511 117 I N 7.800 128.375 120.570 0.008 0.000 2.818 117 I HA -0.334 3.845 4.170 0.015 0.000 0.285 117 I C -1.368 174.726 176.117 -0.038 0.000 1.160 117 I CA 0.483 61.768 61.300 -0.025 0.000 1.370 117 I CB -0.134 37.814 38.000 -0.086 0.000 1.440 117 I HN -0.101 8.116 8.210 0.013 0.000 0.555 118 L N 9.679 130.932 121.223 0.049 0.000 2.062 118 L HA -0.021 4.301 4.340 -0.031 0.000 0.202 118 L C -1.216 175.643 176.870 -0.019 0.000 1.079 118 L CA 1.863 56.740 54.840 0.061 0.000 0.755 118 L CB 0.825 42.996 42.059 0.188 0.000 0.913 118 L HN 0.070 8.363 8.230 0.105 0.000 0.445 119 F N -3.917 116.087 119.950 0.090 0.000 2.556 119 F HA 0.581 5.317 4.527 0.042 -0.184 0.314 119 F C -1.605 174.304 175.800 0.182 0.000 1.106 119 F CA -0.894 57.179 58.000 0.123 0.000 0.911 119 F CB 4.066 43.132 39.000 0.110 0.000 1.190 119 F HN -0.151 8.261 8.300 0.364 0.106 0.448 120 V N 2.645 122.690 119.914 0.218 0.000 2.350 120 V HA 0.602 4.959 4.120 0.058 -0.202 0.285 120 V C -0.488 175.706 176.094 0.167 0.000 1.014 120 V CA -2.094 60.270 62.300 0.107 0.000 0.831 120 V CB 1.313 33.120 31.823 -0.027 0.000 1.000 120 V HN -0.279 7.997 8.190 0.144 0.000 0.433 121 N N 7.712 126.538 118.700 0.209 0.000 3.634 121 N HA -0.424 4.445 4.740 0.214 0.000 0.229 121 N C -0.706 174.978 175.510 0.291 0.000 0.175 121 N CA 3.747 56.927 53.050 0.216 0.000 3.570 121 N CB -1.056 37.497 38.487 0.110 0.000 1.183 121 N HN 1.022 9.386 8.380 0.148 0.105 0.257 122 E N 0.198 120.550 120.200 0.255 0.000 2.566 122 E HA 0.027 4.516 4.350 0.230 0.000 0.193 122 E C -0.892 175.916 176.600 0.348 0.000 0.945 122 E CA -0.223 56.328 56.400 0.250 0.000 1.449 122 E CB 2.213 31.982 29.700 0.116 0.000 1.654 122 E HN -0.189 8.242 8.360 0.215 0.058 0.844 123 V N 2.546 122.580 119.914 0.200 0.000 2.585 123 V HA -0.150 3.997 4.120 0.046 0.000 0.296 123 V C -0.964 175.009 176.094 -0.203 0.000 1.035 123 V CA 1.131 63.455 62.300 0.039 0.000 1.084 123 V CB 0.741 32.557 31.823 -0.012 0.000 0.953 123 V HN -0.731 7.563 8.190 0.174 0.000 0.483 124 D N 8.229 128.403 120.400 -0.377 0.000 2.422 124 D HA -0.070 3.446 4.640 -1.874 0.000 0.227 124 D C -1.115 174.894 176.300 -0.484 0.000 1.190 124 D CA -0.323 53.177 54.000 -0.833 0.000 0.905 124 D CB 0.281 40.800 40.800 -0.467 0.000 1.034 124 D HN 0.074 8.348 8.370 -0.160 0.000 0.507 125 V N 3.769 123.394 119.914 -0.482 0.000 5.342 125 V HA 0.229 4.210 4.120 -0.232 0.000 0.274 125 V C 0.621 176.557 176.094 -0.263 0.000 1.432 125 V CA -1.781 60.347 62.300 -0.285 0.000 0.695 125 V CB 1.377 33.074 31.823 -0.210 0.000 1.334 125 V HN -0.641 7.155 8.190 -0.657 0.000 0.400 126 R N -3.677 116.694 120.500 -0.216 0.000 1.478 126 R HA -0.486 3.799 4.340 -0.245 -0.092 0.042 126 R C 1.337 177.529 176.300 -0.180 0.000 0.955 126 R CA 2.860 58.834 56.100 -0.210 0.000 1.937 126 R CB -2.252 27.940 30.300 -0.181 0.000 0.236 126 R HN 0.159 8.308 8.270 -0.201 0.000 0.725 127 E N 3.365 123.475 120.200 -0.149 0.000 2.148 127 E HA 0.025 4.425 4.350 -0.098 -0.109 0.308 127 E C -0.564 175.974 176.600 -0.104 0.000 1.278 127 E CA 0.489 56.823 56.400 -0.109 0.000 1.368 127 E CB -0.672 28.977 29.700 -0.086 0.000 1.229 127 E HN -0.320 7.916 8.360 -0.161 0.027 0.494 128 V N -2.422 117.430 119.914 -0.103 0.000 3.181 128 V HA 0.423 4.493 4.120 -0.083 0.000 0.308 128 V C -1.138 174.915 176.094 -0.067 0.000 1.214 128 V CA -3.190 59.054 62.300 -0.094 0.000 1.053 128 V CB 3.362 35.113 31.823 -0.119 0.000 1.069 128 V HN -0.221 7.822 8.190 -0.112 0.080 0.441 129 T N 3.774 118.289 114.554 -0.064 0.000 2.871 129 T HA -0.053 4.440 4.350 0.002 -0.142 0.296 129 T C 1.898 176.526 174.700 -0.119 0.000 0.998 129 T CA 1.882 63.945 62.100 -0.061 0.000 1.162 129 T CB -0.311 68.506 68.868 -0.085 0.000 0.947 129 T HN 0.182 8.376 8.240 -0.075 0.000 0.536 130 H N 7.787 126.823 119.070 -0.055 0.000 2.431 130 H HA -0.462 4.050 4.556 -0.075 0.000 0.297 130 H C 1.341 176.641 175.328 -0.047 0.000 1.115 130 H CA 4.083 60.098 56.048 -0.055 0.000 1.277 130 H CB -0.557 29.183 29.762 -0.036 0.000 1.372 130 H HN 0.370 9.029 8.280 0.145 -0.292 0.516 131 S N 1.241 116.382 115.700 -0.931 0.000 2.359 131 S HA -0.356 3.810 4.470 -0.507 0.000 0.224 131 S C 1.656 176.105 174.600 -0.252 0.000 1.035 131 S CA 3.973 61.864 58.200 -0.516 0.000 1.018 131 S CB -0.680 62.292 63.200 -0.380 0.000 0.876 131 S HN 0.167 7.877 8.310 -0.930 0.042 0.448 132 A N 0.716 123.418 122.820 -0.197 0.000 1.933 132 A HA -0.241 4.010 4.320 -0.114 0.000 0.218 132 A C 1.789 179.298 177.584 -0.126 0.000 1.175 132 A CA 2.835 54.791 52.037 -0.135 0.000 0.628 132 A CB -0.939 17.991 19.000 -0.117 0.000 0.814 132 A HN -0.408 7.509 8.150 -0.219 0.102 0.444 133 A N -1.397 121.341 122.820 -0.136 0.000 1.897 133 A HA -0.195 4.054 4.320 -0.118 0.000 0.215 133 A C 1.892 179.411 177.584 -0.107 0.000 1.181 133 A CA 2.657 54.622 52.037 -0.120 0.000 0.620 133 A CB -0.625 18.305 19.000 -0.116 0.000 0.821 133 A HN -0.618 7.440 8.150 -0.154 0.000 0.443 134 V N -0.513 119.340 119.914 -0.102 0.000 2.332 134 V HA -0.529 3.550 4.120 -0.068 0.000 0.248 134 V C 1.738 177.791 176.094 -0.068 0.000 1.055 134 V CA 4.422 66.678 62.300 -0.073 0.000 1.038 134 V CB 0.038 31.837 31.823 -0.041 0.000 0.651 134 V HN 0.210 8.322 8.190 -0.130 0.000 0.450 135 E N -0.967 119.185 120.200 -0.080 0.000 2.031 135 E HA -0.412 3.910 4.350 -0.046 0.000 0.193 135 E C 2.244 178.812 176.600 -0.053 0.000 0.994 135 E CA 2.970 59.334 56.400 -0.061 0.000 0.800 135 E CB -0.782 28.879 29.700 -0.065 0.000 0.752 135 E HN -0.267 8.028 8.360 -0.108 0.000 0.447 136 A N -0.950 121.832 122.820 -0.064 0.000 1.978 136 A HA -0.229 4.069 4.320 -0.036 0.000 0.220 136 A C 2.548 180.099 177.584 -0.055 0.000 1.170 136 A CA 2.714 54.719 52.037 -0.052 0.000 0.636 136 A CB -0.783 18.181 19.000 -0.060 0.000 0.810 136 A HN -0.199 7.798 8.150 -0.079 0.105 0.448 137 L N -2.851 118.323 121.223 -0.082 0.000 1.989 137 L HA -0.415 3.852 4.340 -0.122 0.000 0.211 137 L C 2.487 179.327 176.870 -0.050 0.000 1.071 137 L CA 2.798 57.576 54.840 -0.103 0.000 0.749 137 L CB -0.243 41.719 42.059 -0.161 0.000 0.890 137 L HN -0.099 8.080 8.230 -0.087 0.000 0.431 138 K N -2.827 117.556 120.400 -0.028 0.000 2.097 138 K HA -0.258 4.069 4.320 0.012 0.000 0.205 138 K C 2.319 178.917 176.600 -0.002 0.000 1.050 138 K CA 2.707 58.992 56.287 -0.003 0.000 0.938 138 K CB -0.551 31.951 32.500 0.003 0.000 0.718 138 K HN -0.363 7.864 8.250 -0.039 0.000 0.442 139 E N -0.973 119.221 120.200 -0.011 0.000 2.401 139 E HA -0.201 4.148 4.350 -0.001 0.000 0.199 139 E C 1.155 177.757 176.600 0.002 0.000 1.023 139 E CA 1.562 57.959 56.400 -0.005 0.000 0.859 139 E CB -1.200 28.494 29.700 -0.011 0.000 0.780 139 E HN 0.335 8.585 8.360 -0.021 0.098 0.523 140 A N -4.194 118.626 122.820 0.000 0.000 2.084 140 A HA -0.255 4.247 4.320 0.015 -0.172 0.221 140 A C 0.445 178.038 177.584 0.016 0.000 1.161 140 A CA 1.734 53.777 52.037 0.009 0.000 0.653 140 A CB 0.255 19.254 19.000 -0.002 0.000 0.802 140 A HN -0.805 7.285 8.150 -0.009 0.055 0.457 141 G N -2.799 106.011 108.800 0.016 0.000 2.603 141 G HA2 -0.374 3.596 3.960 0.016 0.000 0.245 141 G HA3 -0.374 3.597 3.960 0.017 0.000 0.245 141 G C 0.711 175.625 174.900 0.023 0.000 1.195 141 G CA 0.629 45.740 45.100 0.018 0.000 0.953 141 G HN -0.350 7.900 8.290 0.013 0.047 0.566 142 S N 5.567 121.281 115.700 0.022 0.000 2.607 142 S HA 0.098 4.584 4.470 0.027 0.000 0.224 142 S C -0.700 173.918 174.600 0.030 0.000 0.969 142 S CA 1.555 59.770 58.200 0.025 0.000 0.927 142 S CB 0.413 63.625 63.200 0.020 0.000 0.772 142 S HN 0.252 8.574 8.310 0.020 0.000 0.533 143 I N -4.200 116.388 120.570 0.030 0.000 2.560 143 I HA 0.438 4.770 4.170 0.036 -0.141 0.283 143 I C -1.691 174.439 176.117 0.023 0.000 1.115 143 I CA -1.995 59.322 61.300 0.029 0.000 1.066 143 I CB 1.270 39.285 38.000 0.024 0.000 1.221 143 I HN -0.868 7.286 8.210 0.026 0.071 0.450 144 V N 2.719 122.650 119.914 0.029 0.000 2.427 144 V HA 0.216 4.324 4.120 -0.020 0.000 0.268 144 V C -1.030 175.032 176.094 -0.054 0.000 1.046 144 V CA -1.003 61.293 62.300 -0.007 0.000 0.970 144 V CB 0.547 32.371 31.823 0.002 0.000 1.001 144 V HN 0.584 8.805 8.190 0.052 0.000 0.476 145 R N 7.419 127.862 120.500 -0.096 0.000 2.391 145 R HA 0.151 4.347 4.340 -0.240 0.000 0.310 145 R C -0.996 175.001 176.300 -0.506 0.000 1.174 145 R CA -1.101 54.854 56.100 -0.241 0.000 1.118 145 R CB -0.660 29.591 30.300 -0.081 0.000 1.134 145 R HN 0.530 8.767 8.270 -0.054 0.000 0.524 146 L N 3.954 124.889 121.223 -0.480 0.000 2.276 146 L HA 0.292 4.477 4.340 -0.259 0.000 0.286 146 L C -1.564 175.006 176.870 -0.499 0.000 1.061 146 L CA -0.562 54.060 54.840 -0.363 0.000 0.807 146 L CB 0.984 42.941 42.059 -0.171 0.000 1.177 146 L HN 0.401 8.426 8.230 -0.341 0.000 0.429 147 Y N 1.813 122.188 120.300 0.126 0.000 2.338 147 Y HA 0.741 5.625 4.550 0.207 -0.209 0.333 147 Y C -0.866 175.151 175.900 0.194 0.000 0.968 147 Y CA -2.256 55.965 58.100 0.203 0.000 1.123 147 Y CB 2.080 40.686 38.460 0.243 0.000 1.165 147 Y HN 0.632 8.902 8.280 -0.016 0.000 0.452 148 V N -0.292 119.808 119.914 0.309 0.000 2.482 148 V HA 0.723 5.189 4.120 0.185 -0.235 0.295 148 V C -1.998 174.241 176.094 0.243 0.000 1.026 148 V CA -2.116 60.312 62.300 0.214 0.000 0.856 148 V CB 2.743 34.650 31.823 0.140 0.000 1.001 148 V HN 0.864 9.244 8.190 0.315 0.000 0.424 149 M N 7.447 127.182 119.600 0.224 0.000 2.314 149 M HA 0.523 5.371 4.480 0.263 -0.210 0.342 149 M C -0.907 175.501 176.300 0.181 0.000 1.171 149 M CA -0.502 54.929 55.300 0.220 0.000 1.098 149 M CB 3.077 35.793 32.600 0.194 0.000 1.559 149 M HN -0.205 8.197 8.290 0.186 0.000 0.459 150 R N 4.107 124.700 120.500 0.155 0.000 2.204 150 R HA 0.135 4.557 4.340 0.136 0.000 0.341 150 R C -0.925 175.449 176.300 0.124 0.000 1.035 150 R CA -0.421 55.755 56.100 0.127 0.000 0.887 150 R CB -0.712 29.642 30.300 0.090 0.000 1.114 150 R HN 0.236 8.603 8.270 0.160 0.000 0.473 151 R N 3.785 124.374 120.500 0.149 0.000 2.207 151 R HA 0.014 4.420 4.340 0.110 0.000 0.184 151 R C -0.198 176.172 176.300 0.116 0.000 1.280 151 R CA 0.342 56.527 56.100 0.142 0.000 1.166 151 R CB 1.350 31.760 30.300 0.184 0.000 1.116 151 R HN 0.230 8.608 8.270 0.180 0.000 0.494 152 K N -0.572 119.903 120.400 0.124 0.000 2.624 152 K HA 0.418 4.752 4.320 0.023 0.000 0.200 152 K C -2.360 174.184 176.600 -0.095 0.000 1.036 152 K CA -2.298 54.002 56.287 0.022 0.000 1.029 152 K CB 0.551 33.080 32.500 0.048 0.000 1.317 152 K HN 0.017 8.397 8.250 0.216 0.000 0.555 153 P HA 0.497 5.066 4.420 -0.129 -0.227 0.287 153 P C -2.185 175.068 177.300 -0.078 0.000 1.307 153 P CA -1.852 61.200 63.100 -0.080 0.000 0.777 153 P CB -0.214 31.471 31.700 -0.025 0.000 0.883 154 P HA 0.000 4.388 4.420 -0.054 0.000 0.216 154 P CA 0.000 63.059 63.100 -0.069 0.000 0.800 154 P CB 0.000 31.651 31.700 -0.081 0.000 0.726