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 2dml_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAVS GLYSSSDDVI ELTPSNFNRE VIQSDGLWLV EFYAPWCGHC DATA SEQUENCE QRLTPEWKKA ATALKDVVKV GAVNADKHQS LGGQYGVQGF PTIKIFGANK DATA SEQUENCE NKPEDYQGGR TGEAIVDAAL SALRSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -1.068 114.635 115.700 0.005 0.000 2.620 2 S HA 0.135 4.608 4.470 0.004 0.000 0.234 2 S C 0.408 175.011 174.600 0.005 0.000 1.064 2 S CA 0.124 58.327 58.200 0.004 0.000 0.920 2 S CB 1.331 64.533 63.200 0.004 0.000 0.826 2 S HN 0.023 8.336 8.310 0.005 0.000 0.557 3 S N 2.124 117.827 115.700 0.005 0.000 2.521 3 S HA 0.205 4.679 4.470 0.005 0.000 0.295 3 S C -0.501 174.103 174.600 0.007 0.000 1.098 3 S CA -0.226 57.977 58.200 0.006 0.000 0.999 3 S CB 0.995 64.198 63.200 0.005 0.000 1.034 3 S HN -0.444 7.869 8.310 0.005 0.000 0.483 4 G N 2.287 111.091 108.800 0.007 0.000 2.477 4 G HA2 0.234 4.199 3.960 0.008 0.000 0.304 4 G HA3 0.234 4.199 3.960 0.008 0.000 0.304 4 G C -1.356 173.549 174.900 0.009 0.000 1.175 4 G CA -0.154 44.951 45.100 0.008 0.000 0.907 4 G HN 0.217 8.510 8.290 0.006 0.000 0.509 5 S N -1.173 114.533 115.700 0.011 0.000 2.656 5 S HA 0.098 4.575 4.470 0.012 0.000 0.273 5 S C -0.784 173.825 174.600 0.015 0.000 1.168 5 S CA -0.428 57.779 58.200 0.012 0.000 0.817 5 S CB 0.980 64.187 63.200 0.012 0.000 1.146 5 S HN -0.318 7.999 8.310 0.011 0.000 0.475 6 S N -0.378 115.332 115.700 0.017 0.000 2.638 6 S HA 0.851 5.333 4.470 0.021 0.000 0.302 6 S C -1.677 172.937 174.600 0.022 0.000 1.096 6 S CA -0.796 57.417 58.200 0.021 0.000 0.953 6 S CB 1.007 64.221 63.200 0.023 0.000 1.107 6 S HN 0.351 8.670 8.310 0.016 0.000 0.503 7 G N 0.119 108.935 108.800 0.026 0.000 2.600 7 G HA2 0.221 4.195 3.960 0.024 0.000 0.303 7 G HA3 0.221 4.196 3.960 0.026 0.000 0.303 7 G C -2.015 172.904 174.900 0.033 0.000 1.253 7 G CA -0.565 44.551 45.100 0.027 0.000 0.974 7 G HN 0.030 8.337 8.290 0.028 0.000 0.483 8 A N -0.052 122.787 122.820 0.033 0.000 2.454 8 A HA 0.280 4.626 4.320 0.043 0.000 0.260 8 A C -0.199 177.411 177.584 0.042 0.000 1.106 8 A CA -0.021 52.039 52.037 0.039 0.000 0.780 8 A CB 0.126 19.147 19.000 0.035 0.000 1.044 8 A HN 0.063 8.230 8.150 0.029 0.000 0.498 9 V N 1.224 121.168 119.914 0.051 0.000 3.302 9 V HA 0.375 4.522 4.120 0.045 0.000 0.316 9 V C -0.380 175.748 176.094 0.057 0.000 1.111 9 V CA -1.440 60.890 62.300 0.051 0.000 1.029 9 V CB 1.530 33.386 31.823 0.055 0.000 1.170 9 V HN 0.001 8.225 8.190 0.056 0.000 0.452 10 S N 1.657 117.389 115.700 0.054 0.000 2.564 10 S HA 0.173 4.683 4.470 0.068 0.000 0.278 10 S C -0.423 174.232 174.600 0.092 0.000 1.333 10 S CA 1.093 59.333 58.200 0.067 0.000 1.048 10 S CB 0.609 63.847 63.200 0.063 0.000 0.900 10 S HN 0.153 8.489 8.310 0.044 0.000 0.505 11 G N 0.431 109.309 108.800 0.131 0.000 2.219 11 G HA2 0.126 4.273 3.960 0.311 0.000 0.304 11 G HA3 0.126 4.227 3.960 0.235 0.000 0.304 11 G C -0.905 174.111 174.900 0.194 0.000 1.712 11 G CA -0.074 45.164 45.100 0.230 0.000 0.905 11 G HN -0.066 8.289 8.290 0.107 0.000 0.706 12 L N 1.797 123.132 121.223 0.187 0.000 2.127 12 L HA -0.230 4.050 4.340 -0.101 0.000 0.211 12 L C 0.260 176.992 176.870 -0.229 0.000 1.089 12 L CA 2.134 56.894 54.840 -0.135 0.000 0.757 12 L CB -0.065 41.712 42.059 -0.469 0.000 0.899 12 L HN 0.133 8.593 8.230 0.384 0.000 0.434 13 Y N -4.434 115.845 120.300 -0.034 0.000 2.518 13 Y HA -0.049 4.485 4.550 -0.026 0.000 0.332 13 Y C -0.392 175.530 175.900 0.037 0.000 1.276 13 Y CA 0.017 58.118 58.100 0.003 0.000 1.418 13 Y CB 1.814 40.303 38.460 0.049 0.000 1.527 13 Y HN -0.995 7.570 8.280 0.519 0.027 0.549 14 S N -3.163 112.665 115.700 0.214 0.000 2.537 14 S HA 0.389 4.936 4.470 0.128 0.000 0.271 14 S C 0.116 174.778 174.600 0.103 0.000 1.148 14 S CA -0.881 57.394 58.200 0.125 0.000 0.868 14 S CB 3.000 66.242 63.200 0.070 0.000 1.115 14 S HN 0.147 8.809 8.310 0.255 -0.199 0.461 15 S N 4.362 120.108 115.700 0.077 0.000 2.420 15 S HA -0.329 4.175 4.470 0.057 0.000 0.237 15 S C 1.177 175.800 174.600 0.037 0.000 1.023 15 S CA 2.307 60.539 58.200 0.054 0.000 0.991 15 S CB -0.072 63.153 63.200 0.042 0.000 0.792 15 S HN 0.451 8.807 8.310 0.076 0.000 0.488 16 S N 0.453 116.174 115.700 0.035 0.000 2.359 16 S HA -0.220 4.259 4.470 0.013 0.000 0.224 16 S C 0.736 175.346 174.600 0.016 0.000 1.035 16 S CA 1.683 59.895 58.200 0.020 0.000 1.018 16 S CB -0.281 62.929 63.200 0.017 0.000 0.876 16 S HN -0.329 7.971 8.310 0.042 0.035 0.448 17 D N 2.573 122.991 120.400 0.030 0.000 2.278 17 D HA -0.036 4.609 4.640 0.008 0.000 0.240 17 D C 0.284 176.587 176.300 0.005 0.000 1.347 17 D CA 1.125 55.139 54.000 0.024 0.000 0.945 17 D CB 0.487 41.325 40.800 0.063 0.000 1.175 17 D HN -0.562 7.836 8.370 0.046 0.000 0.519 18 D N -1.421 118.968 120.400 -0.018 0.000 2.323 18 D HA -0.023 4.581 4.640 -0.060 0.000 0.209 18 D C -0.138 176.113 176.300 -0.082 0.000 0.973 18 D CA 1.446 55.408 54.000 -0.063 0.000 0.874 18 D CB 0.467 41.209 40.800 -0.096 0.000 0.930 18 D HN 0.267 8.630 8.370 -0.012 0.000 0.521 19 V N -0.747 119.145 119.914 -0.037 0.000 2.521 19 V HA -0.157 4.067 4.120 -0.144 -0.191 0.286 19 V C -0.133 175.953 176.094 -0.012 0.000 1.034 19 V CA 0.880 63.149 62.300 -0.051 0.000 1.045 19 V CB 0.466 32.307 31.823 0.029 0.000 0.974 19 V HN -0.599 7.562 8.190 0.016 0.039 0.480 20 I N 8.526 129.083 120.570 -0.021 0.000 2.337 20 I HA -0.056 4.135 4.170 0.035 0.000 0.291 20 I C -1.266 174.882 176.117 0.051 0.000 1.046 20 I CA -0.717 60.609 61.300 0.044 0.000 1.324 20 I CB 0.786 38.865 38.000 0.132 0.000 1.409 20 I HN -0.247 7.924 8.210 -0.064 0.000 0.494 21 E N 7.996 128.226 120.200 0.049 0.000 2.059 21 E HA -0.204 4.178 4.350 0.053 0.000 0.262 21 E C -0.979 175.629 176.600 0.014 0.000 1.230 21 E CA 0.070 56.502 56.400 0.054 0.000 0.951 21 E CB -0.776 28.975 29.700 0.085 0.000 1.038 21 E HN 0.246 8.638 8.360 0.054 0.000 0.425 22 L N 6.736 127.936 121.223 -0.038 0.000 2.331 22 L HA 0.066 4.294 4.340 -0.186 0.000 0.278 22 L C -1.080 175.718 176.870 -0.120 0.000 1.106 22 L CA 0.182 54.931 54.840 -0.151 0.000 0.824 22 L CB 0.529 42.394 42.059 -0.322 0.000 1.142 22 L HN -0.335 7.877 8.230 -0.031 0.000 0.443 23 T N -2.070 112.370 114.554 -0.191 0.000 2.901 23 T HA 0.475 4.215 4.350 -1.017 0.000 0.293 23 T C -1.566 172.950 174.700 -0.307 0.000 1.084 23 T CA -3.875 57.965 62.100 -0.432 0.000 1.008 23 T CB 1.940 70.685 68.868 -0.204 0.000 1.170 23 T HN -0.108 8.033 8.240 -0.165 0.000 0.509 24 P HA 0.203 4.528 4.420 -0.158 0.000 0.259 24 P C -0.890 176.351 177.300 -0.098 0.000 1.307 24 P CA 1.063 64.044 63.100 -0.197 0.000 0.768 24 P CB -0.533 31.067 31.700 -0.168 0.000 1.199 25 S N -1.760 113.888 115.700 -0.087 0.000 2.593 25 S HA 0.152 4.600 4.470 -0.037 0.000 0.235 25 S C 0.255 174.831 174.600 -0.041 0.000 1.059 25 S CA 1.273 59.444 58.200 -0.048 0.000 0.953 25 S CB 2.121 65.299 63.200 -0.036 0.000 0.897 25 S HN -0.121 7.961 8.310 -0.121 0.156 0.507 26 N N -0.681 117.985 118.700 -0.056 0.000 2.239 26 N HA 0.197 4.900 4.740 -0.062 0.000 0.208 26 N C 0.998 176.440 175.510 -0.114 0.000 1.200 26 N CA 0.504 53.507 53.050 -0.078 0.000 0.895 26 N CB 1.127 39.559 38.487 -0.091 0.000 1.085 26 N HN -0.507 7.726 8.380 -0.070 0.105 0.500 27 F N 2.933 122.719 119.950 -0.272 0.000 2.127 27 F HA -0.583 3.658 4.527 -0.477 0.000 0.299 27 F C 1.166 176.743 175.800 -0.372 0.000 1.068 27 F CA 4.805 62.584 58.000 -0.368 0.000 1.263 27 F CB -0.218 38.601 39.000 -0.302 0.000 1.016 27 F HN 0.641 8.847 8.300 0.008 0.099 0.491 28 N N -2.594 116.153 118.700 0.077 0.000 2.173 28 N HA -0.335 4.456 4.740 0.084 0.000 0.184 28 N C 1.417 176.865 175.510 -0.102 0.000 1.025 28 N CA 3.469 56.531 53.050 0.020 0.000 0.852 28 N CB 0.073 38.578 38.487 0.029 0.000 0.998 28 N HN 0.368 8.762 8.380 0.071 0.029 0.427 29 R N -2.708 117.727 120.500 -0.107 0.000 2.307 29 R HA -0.132 4.162 4.340 -0.077 0.000 0.199 29 R C 1.212 177.409 176.300 -0.171 0.000 1.000 29 R CA 1.737 57.774 56.100 -0.105 0.000 1.023 29 R CB -0.438 29.822 30.300 -0.066 0.000 0.908 29 R HN -0.360 7.780 8.270 -0.083 0.080 0.473 30 E N -3.467 116.526 120.200 -0.345 0.000 2.228 30 E HA -0.009 4.200 4.350 -0.234 0.000 0.197 30 E C 0.458 176.409 176.600 -1.082 0.000 0.909 30 E CA 1.528 57.603 56.400 -0.542 0.000 0.911 30 E CB 2.101 31.393 29.700 -0.679 0.000 0.887 30 E HN -0.015 7.938 8.360 -0.363 0.189 0.481 31 V N -0.670 118.433 119.914 -1.352 0.000 2.602 31 V HA -0.165 2.462 4.120 -2.487 0.000 0.235 31 V C 2.218 177.973 176.094 -0.564 0.000 1.087 31 V CA 2.723 64.084 62.300 -1.566 0.000 1.117 31 V CB 0.482 31.238 31.823 -1.778 0.000 0.820 31 V HN 0.066 7.507 8.190 -1.048 0.120 0.490 32 I N -2.379 118.018 120.570 -0.288 0.000 2.300 32 I HA -0.387 3.820 4.170 0.062 0.000 0.252 32 I C 1.069 177.165 176.117 -0.035 0.000 1.119 32 I CA 2.379 63.661 61.300 -0.031 0.000 1.384 32 I CB -1.217 36.815 38.000 0.053 0.000 1.062 32 I HN -0.716 7.310 8.210 -0.307 0.000 0.426 33 Q N -3.544 116.200 119.800 -0.093 0.000 2.217 33 Q HA 0.153 4.490 4.340 -0.004 0.000 0.226 33 Q C -0.488 175.512 176.000 0.000 0.000 0.875 33 Q CA -1.423 54.359 55.803 -0.036 0.000 0.974 33 Q CB -0.173 28.540 28.738 -0.042 0.000 1.079 33 Q HN -0.001 8.060 8.270 -0.180 0.101 0.463 34 S N 0.522 116.236 115.700 0.024 0.000 2.653 34 S HA 0.144 4.701 4.470 0.145 0.000 0.272 34 S C -0.683 174.020 174.600 0.171 0.000 1.221 34 S CA -2.474 55.823 58.200 0.161 0.000 1.149 34 S CB 0.530 63.987 63.200 0.429 0.000 1.029 34 S HN 0.092 8.214 8.310 -0.018 0.177 0.481 35 D N 9.002 129.471 120.400 0.115 0.000 2.228 35 D HA -0.287 4.412 4.640 0.098 0.000 0.203 35 D C 0.339 176.706 176.300 0.111 0.000 0.988 35 D CA 1.699 55.758 54.000 0.098 0.000 0.864 35 D CB 0.169 41.007 40.800 0.065 0.000 0.928 35 D HN 0.353 8.778 8.370 0.093 0.000 0.469 36 G N -3.200 105.672 108.800 0.119 0.000 2.486 36 G HA2 -0.005 3.987 3.960 0.054 0.000 0.272 36 G HA3 -0.005 3.978 3.960 0.038 0.000 0.272 36 G C -1.868 173.110 174.900 0.129 0.000 1.426 36 G CA -0.801 44.348 45.100 0.082 0.000 1.058 36 G HN -0.777 7.551 8.290 0.132 0.041 0.531 37 L N -1.704 119.545 121.223 0.043 0.000 2.343 37 L HA 0.511 5.123 4.340 0.175 -0.166 0.275 37 L C -1.503 175.369 176.870 0.005 0.000 1.056 37 L CA -0.216 54.667 54.840 0.073 0.000 0.804 37 L CB 2.809 44.870 42.059 0.003 0.000 1.203 37 L HN 0.196 8.408 8.230 -0.030 0.000 0.440 38 W N 3.226 124.550 121.300 0.039 0.000 2.957 38 W HA 0.396 5.174 4.660 -0.093 -0.174 0.336 38 W C -1.969 174.591 176.519 0.068 0.000 1.087 38 W CA -1.052 56.273 57.345 -0.033 0.000 1.235 38 W CB 4.107 33.460 29.460 -0.178 0.000 1.399 38 W HN 0.520 8.923 8.180 0.370 0.000 0.480 39 L N 4.194 125.542 121.223 0.210 0.000 2.324 39 L HA 0.552 5.256 4.340 0.356 -0.150 0.274 39 L C -1.367 175.756 176.870 0.422 0.000 1.012 39 L CA -0.822 54.188 54.840 0.284 0.000 0.859 39 L CB 1.559 43.669 42.059 0.086 0.000 1.224 39 L HN 0.975 9.093 8.230 0.008 0.117 0.429 40 V N 3.993 124.128 119.914 0.368 0.000 2.394 40 V HA 0.146 4.346 4.120 0.133 0.000 0.282 40 V C -1.873 174.213 176.094 -0.012 0.000 1.031 40 V CA -0.982 61.387 62.300 0.116 0.000 0.881 40 V CB 1.438 33.176 31.823 -0.141 0.000 0.982 40 V HN 0.188 8.662 8.190 0.474 0.000 0.451 41 E N 7.668 127.735 120.200 -0.222 0.000 2.145 41 E HA 0.319 4.604 4.350 -0.318 -0.125 0.270 41 E C -1.191 175.127 176.600 -0.471 0.000 0.906 41 E CA -1.887 54.203 56.400 -0.516 0.000 0.761 41 E CB 2.431 31.274 29.700 -1.428 0.000 1.116 41 E HN 0.137 8.455 8.360 -0.071 0.000 0.408 42 F N 6.646 126.461 119.950 -0.225 0.000 2.368 42 F HA 0.549 5.076 4.527 -0.375 -0.226 0.362 42 F C -0.130 175.457 175.800 -0.356 0.000 1.137 42 F CA -0.811 56.990 58.000 -0.332 0.000 1.161 42 F CB -0.493 38.307 39.000 -0.333 0.000 1.265 42 F HN 0.812 9.086 8.300 0.146 0.113 0.530 43 Y N 2.195 122.359 120.300 -0.226 0.000 2.618 43 Y HA 0.477 4.980 4.550 -0.077 0.000 0.326 43 Y C -2.682 173.061 175.900 -0.262 0.000 1.168 43 Y CA -3.109 54.893 58.100 -0.163 0.000 1.269 43 Y CB 2.626 41.058 38.460 -0.046 0.000 1.388 43 Y HN -0.477 7.463 8.280 -0.567 0.000 0.528 44 A N -2.832 120.032 122.820 0.074 0.000 2.375 44 A HA 0.537 4.651 4.320 -0.344 0.000 0.295 44 A C -1.306 176.145 177.584 -0.222 0.000 1.066 44 A CA -3.627 48.201 52.037 -0.349 0.000 0.722 44 A CB 2.194 20.584 19.000 -1.017 0.000 1.206 44 A HN 0.149 8.447 8.150 0.248 0.000 0.435 45 P HA -0.044 4.439 4.420 0.104 0.000 0.239 45 P C -1.343 176.011 177.300 0.090 0.000 1.184 45 P CA 0.577 63.736 63.100 0.099 0.000 0.760 45 P CB 0.147 31.962 31.700 0.191 0.000 0.884 46 W N -6.996 114.388 121.300 0.139 0.000 2.868 46 W HA 0.170 4.866 4.660 0.060 0.000 0.320 46 W C -0.812 175.740 176.519 0.055 0.000 1.076 46 W CA -2.545 54.850 57.345 0.084 0.000 1.576 46 W CB -0.566 28.943 29.460 0.081 0.000 1.030 46 W HN -0.604 7.069 8.180 -0.651 0.116 0.558 47 C N 0.384 119.480 119.300 -0.339 0.000 2.411 47 C HA 0.070 4.603 4.460 0.121 0.000 0.358 47 C C 0.989 175.853 174.990 -0.210 0.000 1.349 47 C CA 0.311 59.138 59.018 -0.319 0.000 2.326 47 C CB 2.006 29.290 27.740 -0.761 0.000 2.166 47 C HN -0.612 7.025 8.230 -0.784 0.122 0.609 48 G N 0.385 108.979 108.800 -0.343 0.000 2.724 48 G HA2 -0.051 3.837 3.960 -0.121 0.000 0.217 48 G HA3 -0.051 3.783 3.960 -0.209 0.000 0.217 48 G C 0.330 175.114 174.900 -0.194 0.000 1.251 48 G CA 0.852 45.813 45.100 -0.231 0.000 0.867 48 G HN 0.480 8.442 8.290 -0.548 0.000 0.590 49 H N 0.635 119.705 119.070 -0.000 0.000 2.466 49 H HA -0.367 4.190 4.556 0.002 0.000 0.297 49 H C 0.755 176.079 175.328 -0.008 0.000 1.113 49 H CA 2.127 58.176 56.048 0.001 0.000 1.273 49 H CB -1.013 28.755 29.762 0.011 0.000 1.371 49 H HN 0.328 8.150 8.280 -0.763 0.000 0.528 50 C N -1.140 118.287 119.300 0.211 0.000 2.462 50 C HA -0.334 4.241 4.460 0.192 0.000 0.278 50 C C 2.038 177.026 174.990 -0.003 0.000 1.253 50 C CA 3.519 62.626 59.018 0.149 0.000 1.713 50 C CB 0.196 28.012 27.740 0.127 0.000 2.049 50 C HN 0.066 8.274 8.230 0.025 0.038 0.477 51 Q N -0.824 118.938 119.800 -0.064 0.000 2.368 51 Q HA -0.290 3.932 4.340 -0.196 0.000 0.210 51 Q C 2.117 178.055 176.000 -0.104 0.000 0.982 51 Q CA 2.752 58.483 55.803 -0.120 0.000 0.884 51 Q CB -0.478 28.204 28.738 -0.093 0.000 0.933 51 Q HN -0.301 7.925 8.270 -0.074 0.000 0.460 52 R N -2.652 117.825 120.500 -0.039 0.000 2.317 52 R HA -0.028 4.289 4.340 -0.037 0.000 0.208 52 R C 0.809 177.113 176.300 0.006 0.000 0.914 52 R CA 0.985 57.075 56.100 -0.015 0.000 1.060 52 R CB 0.156 30.467 30.300 0.019 0.000 1.015 52 R HN -0.532 7.559 8.270 -0.010 0.173 0.498 53 L N -1.083 120.145 121.223 0.008 0.000 2.667 53 L HA 0.332 4.729 4.340 0.096 0.000 0.232 53 L C -0.241 176.684 176.870 0.092 0.000 1.138 53 L CA -1.362 53.521 54.840 0.072 0.000 0.921 53 L CB 0.608 42.717 42.059 0.083 0.000 1.180 53 L HN 0.162 8.174 8.230 -0.019 0.207 0.487 54 T N 2.242 116.735 114.554 -0.101 0.000 2.701 54 T HA -0.072 3.976 4.350 -0.503 0.000 0.263 54 T C -0.605 174.049 174.700 -0.077 0.000 1.040 54 T CA 6.223 68.126 62.100 -0.328 0.000 1.147 54 T CB -2.337 66.192 68.868 -0.565 0.000 0.865 54 T HN -0.533 7.553 8.240 -0.134 0.074 0.426 55 P HA 0.017 4.429 4.420 -0.014 0.000 0.217 55 P C 1.439 178.782 177.300 0.071 0.000 1.151 55 P CA 2.806 65.907 63.100 0.002 0.000 0.828 55 P CB -0.416 31.276 31.700 -0.015 0.000 0.788 56 E N -1.431 118.838 120.200 0.116 0.000 2.047 56 E HA -0.303 4.115 4.350 0.112 0.000 0.191 56 E C 1.738 178.496 176.600 0.263 0.000 0.987 56 E CA 3.144 59.643 56.400 0.165 0.000 0.799 56 E CB -0.722 29.084 29.700 0.176 0.000 0.752 56 E HN -0.003 8.415 8.360 0.097 0.000 0.449 57 W N 0.043 121.402 121.300 0.098 0.000 2.379 57 W HA -0.366 4.352 4.660 0.097 0.000 0.307 57 W C 1.843 178.427 176.519 0.108 0.000 1.200 57 W CA 2.489 59.909 57.345 0.126 0.000 1.297 57 W CB 0.644 30.228 29.460 0.208 0.000 1.140 57 W HN 0.052 8.394 8.180 0.449 0.107 0.507 58 K N -1.329 119.200 120.400 0.215 0.000 2.032 58 K HA -0.546 3.789 4.320 0.025 0.000 0.209 58 K C 2.292 178.853 176.600 -0.065 0.000 1.048 58 K CA 3.844 60.167 56.287 0.059 0.000 0.927 58 K CB -0.267 32.289 32.500 0.094 0.000 0.712 58 K HN -0.157 8.297 8.250 0.341 0.000 0.441 59 K N -1.649 118.734 120.400 -0.028 0.000 2.034 59 K HA -0.347 3.943 4.320 -0.050 0.000 0.214 59 K C 2.216 178.746 176.600 -0.117 0.000 1.051 59 K CA 3.396 59.652 56.287 -0.052 0.000 0.931 59 K CB -0.120 32.373 32.500 -0.012 0.000 0.715 59 K HN -0.397 7.869 8.250 0.026 0.000 0.446 60 A N -2.249 120.469 122.820 -0.170 0.000 1.978 60 A HA -0.214 3.999 4.320 -0.179 0.000 0.220 60 A C 1.790 179.164 177.584 -0.351 0.000 1.170 60 A CA 2.986 54.864 52.037 -0.264 0.000 0.636 60 A CB -0.611 18.171 19.000 -0.363 0.000 0.810 60 A HN -0.602 7.471 8.150 -0.129 0.000 0.448 61 A N -2.322 120.252 122.820 -0.410 0.000 1.969 61 A HA -0.274 3.776 4.320 -0.450 0.000 0.218 61 A C 1.458 178.896 177.584 -0.244 0.000 1.169 61 A CA 2.673 54.482 52.037 -0.380 0.000 0.635 61 A CB -0.681 18.102 19.000 -0.362 0.000 0.810 61 A HN -0.565 7.217 8.150 -0.408 0.124 0.445 62 T N -0.387 114.060 114.554 -0.179 0.000 2.737 62 T HA -0.334 4.159 4.350 -0.120 -0.215 0.265 62 T C 1.295 175.919 174.700 -0.127 0.000 1.038 62 T CA 3.941 65.965 62.100 -0.127 0.000 1.144 62 T CB 0.133 68.948 68.868 -0.089 0.000 0.866 62 T HN -0.414 7.586 8.240 -0.175 0.135 0.434 63 A N -0.397 122.344 122.820 -0.132 0.000 1.898 63 A HA -0.025 4.237 4.320 -0.096 0.000 0.214 63 A C 1.811 179.310 177.584 -0.141 0.000 1.183 63 A CA 2.269 54.236 52.037 -0.116 0.000 0.622 63 A CB 0.210 19.150 19.000 -0.099 0.000 0.824 63 A HN -0.653 7.413 8.150 -0.140 0.000 0.444 64 L N -4.394 116.716 121.223 -0.189 0.000 2.627 64 L HA -0.101 4.131 4.340 -0.180 0.000 0.232 64 L C 1.258 177.978 176.870 -0.251 0.000 1.150 64 L CA -0.254 54.455 54.840 -0.218 0.000 0.917 64 L CB -1.285 40.614 42.059 -0.266 0.000 1.104 64 L HN 0.205 8.203 8.230 -0.210 0.106 0.445 65 K N 0.611 120.879 120.400 -0.219 0.000 2.044 65 K HA -0.400 3.785 4.320 -0.264 -0.023 0.210 65 K C 0.839 177.310 176.600 -0.214 0.000 1.049 65 K CA 3.230 59.386 56.287 -0.219 0.000 0.927 65 K CB -0.226 32.179 32.500 -0.159 0.000 0.713 65 K HN -0.705 7.219 8.250 -0.189 0.213 0.443 66 D N -3.606 116.692 120.400 -0.169 0.000 2.366 66 D HA 0.068 4.615 4.640 -0.154 0.000 0.205 66 D C 0.806 177.014 176.300 -0.154 0.000 1.022 66 D CA 1.386 55.298 54.000 -0.147 0.000 0.868 66 D CB 1.153 41.891 40.800 -0.104 0.000 0.953 66 D HN -0.106 8.173 8.370 -0.151 0.000 0.514 67 V N -3.522 116.294 119.914 -0.164 0.000 2.278 67 V HA -0.197 3.850 4.120 -0.121 0.000 0.238 67 V C 0.181 176.158 176.094 -0.196 0.000 1.039 67 V CA 1.325 63.534 62.300 -0.151 0.000 1.017 67 V CB 0.772 32.516 31.823 -0.131 0.000 0.657 67 V HN -0.408 7.585 8.190 -0.169 0.096 0.462 68 V N -1.530 118.233 119.914 -0.252 0.000 2.407 68 V HA -0.038 3.897 4.120 -0.309 0.000 0.291 68 V C -1.503 174.290 176.094 -0.502 0.000 1.018 68 V CA -1.360 60.747 62.300 -0.322 0.000 0.842 68 V CB 2.622 34.298 31.823 -0.245 0.000 0.996 68 V HN -0.464 7.472 8.190 -0.246 0.106 0.426 69 K N 8.250 128.167 120.400 -0.805 0.000 2.253 69 K HA -0.161 3.593 4.320 -0.944 0.000 0.273 69 K C -1.208 174.758 176.600 -1.056 0.000 1.118 69 K CA -0.226 55.275 56.287 -1.311 0.000 1.100 69 K CB -0.923 29.894 32.500 -2.804 0.000 0.932 69 K HN -0.086 7.692 8.250 -0.786 0.000 0.433 70 V N 6.596 126.118 119.914 -0.653 0.000 2.339 70 V HA 0.201 4.308 4.120 -0.298 -0.165 0.261 70 V C 0.310 176.262 176.094 -0.238 0.000 1.058 70 V CA -1.393 60.638 62.300 -0.448 0.000 0.897 70 V CB -1.062 30.351 31.823 -0.683 0.000 1.052 70 V HN -0.230 7.600 8.190 -0.600 0.000 0.480 71 G N 6.938 115.784 108.800 0.077 0.000 2.574 71 G HA2 0.727 4.935 3.960 0.090 0.000 0.248 71 G HA3 0.727 4.840 3.960 0.289 0.021 0.248 71 G C -2.684 172.310 174.900 0.156 0.000 1.422 71 G CA -1.797 43.403 45.100 0.168 0.000 1.051 71 G HN 0.114 8.516 8.290 0.186 0.000 0.560 72 A N -2.597 120.221 122.820 -0.002 0.000 2.518 72 A HA 0.415 4.800 4.320 -0.094 -0.121 0.295 72 A C -2.209 175.287 177.584 -0.147 0.000 1.052 72 A CA 0.149 52.126 52.037 -0.099 0.000 0.824 72 A CB 2.557 21.365 19.000 -0.319 0.000 1.325 72 A HN -0.266 7.865 8.150 -0.032 0.000 0.394 73 V N 3.727 123.447 119.914 -0.323 0.000 2.409 73 V HA 0.220 4.349 4.120 0.017 0.000 0.291 73 V C -1.257 174.533 176.094 -0.507 0.000 1.020 73 V CA -1.587 60.562 62.300 -0.252 0.000 0.848 73 V CB 2.889 34.523 31.823 -0.315 0.000 0.990 73 V HN -0.250 7.671 8.190 -0.449 0.000 0.430 74 N N 7.770 126.158 118.700 -0.519 0.000 2.434 74 N HA -0.127 3.859 4.740 -1.440 -0.110 0.273 74 N C 0.543 175.772 175.510 -0.468 0.000 1.210 74 N CA -0.880 51.689 53.050 -0.802 0.000 0.992 74 N CB -0.437 37.703 38.487 -0.579 0.000 1.355 74 N HN 0.482 8.704 8.380 -0.262 0.000 0.495 75 A N 7.384 129.918 122.820 -0.476 0.000 1.940 75 A HA -0.477 3.794 4.320 -0.082 0.000 0.221 75 A C 1.330 178.841 177.584 -0.122 0.000 1.190 75 A CA 3.236 55.068 52.037 -0.342 0.000 0.647 75 A CB -0.651 17.707 19.000 -1.070 0.000 0.821 75 A HN 0.063 7.811 8.150 -0.671 0.000 0.457 76 D N -3.069 117.305 120.400 -0.042 0.000 2.097 76 D HA -0.261 4.633 4.640 0.424 0.000 0.195 76 D C 2.421 178.774 176.300 0.088 0.000 0.989 76 D CA 2.870 57.017 54.000 0.246 0.000 0.827 76 D CB 0.088 41.156 40.800 0.446 0.000 0.966 76 D HN -0.380 7.995 8.370 -0.207 -0.129 0.456 77 K N -1.504 118.849 120.400 -0.079 0.000 2.005 77 K HA -0.157 4.141 4.320 -0.037 0.000 0.206 77 K C 2.392 178.938 176.600 -0.091 0.000 1.044 77 K CA 2.215 58.415 56.287 -0.146 0.000 0.942 77 K CB 0.437 32.724 32.500 -0.354 0.000 0.727 77 K HN -0.420 7.877 8.250 -0.171 -0.150 0.439 78 H N 1.482 120.546 119.070 -0.009 0.000 2.930 78 H HA 0.210 4.773 4.556 0.012 0.000 0.307 78 H C 0.134 175.478 175.328 0.026 0.000 1.247 78 H CA -1.857 54.194 56.048 0.004 0.000 1.181 78 H CB -2.620 27.135 29.762 -0.011 0.000 1.390 78 H HN 0.398 8.310 8.280 -0.449 0.098 0.549 79 Q N -0.620 119.251 119.800 0.118 0.000 2.325 79 Q HA -0.369 4.169 4.340 0.098 -0.139 0.211 79 Q C 1.960 178.014 176.000 0.091 0.000 0.988 79 Q CA 3.641 59.506 55.803 0.103 0.000 0.887 79 Q CB -0.495 28.304 28.738 0.101 0.000 0.915 79 Q HN -0.334 7.872 8.270 0.093 0.119 0.440 80 S N -0.069 115.688 115.700 0.094 0.000 2.357 80 S HA -0.217 4.283 4.470 0.051 0.000 0.221 80 S C 1.923 176.561 174.600 0.064 0.000 1.031 80 S CA 3.167 61.404 58.200 0.063 0.000 0.982 80 S CB -0.812 62.416 63.200 0.047 0.000 0.853 80 S HN 0.028 8.347 8.310 0.117 0.061 0.458 81 L N 2.181 123.454 121.223 0.082 0.000 1.994 81 L HA -0.303 4.048 4.340 0.018 0.000 0.208 81 L C 2.247 179.199 176.870 0.136 0.000 1.071 81 L CA 2.386 57.271 54.840 0.076 0.000 0.745 81 L CB -0.410 41.678 42.059 0.048 0.000 0.892 81 L HN -0.236 7.974 8.230 0.111 0.087 0.431 82 G N -3.106 105.760 108.800 0.110 0.000 2.545 82 G HA2 -0.379 2.810 3.960 -1.285 0.000 0.217 82 G HA3 -0.379 3.423 3.960 -0.263 0.000 0.217 82 G C 1.318 176.091 174.900 -0.211 0.000 1.218 82 G CA 2.228 47.111 45.100 -0.361 0.000 0.787 82 G HN -0.384 8.024 8.290 0.197 0.000 0.571 83 G N 1.026 109.804 108.800 -0.036 0.000 2.440 83 G HA2 -0.415 3.542 3.960 -0.004 0.000 0.218 83 G HA3 -0.415 3.561 3.960 0.027 0.000 0.218 83 G C 1.107 176.021 174.900 0.023 0.000 1.154 83 G CA 1.224 46.326 45.100 0.004 0.000 0.767 83 G HN -0.477 7.816 8.290 0.005 0.000 0.552 84 Q N -0.028 119.808 119.800 0.060 0.000 2.376 84 Q HA -0.331 4.004 4.340 -0.007 0.000 0.211 84 Q C 0.904 176.913 176.000 0.016 0.000 0.986 84 Q CA 2.308 58.140 55.803 0.048 0.000 0.886 84 Q CB -0.100 28.684 28.738 0.076 0.000 0.927 84 Q HN -0.284 7.923 8.270 0.065 0.103 0.457 85 Y N -3.424 116.805 120.300 -0.120 0.000 2.559 85 Y HA 0.025 4.536 4.550 -0.066 0.000 0.279 85 Y C 0.524 176.354 175.900 -0.116 0.000 1.117 85 Y CA 0.903 58.938 58.100 -0.110 0.000 1.263 85 Y CB 2.337 40.724 38.460 -0.122 0.000 1.230 85 Y HN -0.515 7.686 8.280 0.196 0.197 0.528 86 G N -1.933 106.873 108.800 0.011 0.000 2.165 86 G HA2 -0.244 3.710 3.960 -0.009 0.000 0.144 86 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.144 86 G C -1.152 173.723 174.900 -0.041 0.000 1.049 86 G CA -0.388 44.703 45.100 -0.015 0.000 0.741 86 G HN -0.239 7.963 8.290 -0.013 0.080 0.493 87 V N 1.305 121.150 119.914 -0.116 0.000 2.408 87 V HA -0.108 3.988 4.120 -0.040 0.000 0.267 87 V C -0.633 175.551 176.094 0.149 0.000 1.047 87 V CA 1.292 63.546 62.300 -0.077 0.000 0.937 87 V CB -0.044 31.540 31.823 -0.400 0.000 0.999 87 V HN -0.255 7.729 8.190 -0.161 0.109 0.472 88 Q N 6.125 126.026 119.800 0.168 0.000 2.342 88 Q HA 0.167 4.612 4.340 0.174 0.000 0.261 88 Q C -0.147 175.835 176.000 -0.029 0.000 0.841 88 Q CA -0.051 55.823 55.803 0.118 0.000 0.969 88 Q CB 1.853 30.615 28.738 0.039 0.000 1.136 88 Q HN 0.352 8.696 8.270 0.123 0.000 0.528 89 G N 0.255 109.058 108.800 0.006 0.000 2.730 89 G HA2 0.220 3.922 3.960 -0.429 0.000 0.291 89 G HA3 0.220 4.127 3.960 -0.088 0.000 0.291 89 G C -1.994 172.937 174.900 0.052 0.000 1.456 89 G CA 0.080 45.087 45.100 -0.154 0.000 0.996 89 G HN -0.209 8.148 8.290 0.112 0.000 0.528 90 F N 1.389 121.374 119.950 0.058 0.000 2.408 90 F HA 0.438 5.047 4.527 0.005 -0.079 0.325 90 F C -0.923 174.812 175.800 -0.109 0.000 1.082 90 F CA -5.766 52.244 58.000 0.017 0.000 1.032 90 F CB -0.133 38.893 39.000 0.044 0.000 1.259 90 F HN -0.158 7.534 8.300 -1.013 0.000 0.503 91 P HA 0.203 4.953 4.420 0.282 -0.161 0.272 91 P C -0.901 176.477 177.300 0.130 0.000 1.223 91 P CA -0.589 62.604 63.100 0.155 0.000 0.784 91 P CB 0.895 32.622 31.700 0.045 0.000 0.923 92 T N 4.415 119.066 114.554 0.162 0.000 2.985 92 T HA 0.320 4.742 4.350 0.120 0.000 0.315 92 T C -1.304 173.516 174.700 0.200 0.000 1.001 92 T CA -0.819 61.383 62.100 0.171 0.000 1.016 92 T CB 1.986 70.971 68.868 0.195 0.000 0.993 92 T HN 0.129 8.462 8.240 0.156 0.000 0.454 93 I N 7.371 128.024 120.570 0.140 0.000 2.440 93 I HA 0.137 4.451 4.170 0.031 -0.125 0.294 93 I C -0.881 175.414 176.117 0.297 0.000 0.995 93 I CA 0.051 61.444 61.300 0.155 0.000 1.306 93 I CB 1.529 39.673 38.000 0.239 0.000 1.407 93 I HN 0.555 8.839 8.210 0.123 0.000 0.501 94 K N 4.673 125.271 120.400 0.330 0.000 2.427 94 K HA 0.583 5.207 4.320 0.262 -0.147 0.252 94 K C -1.635 175.164 176.600 0.332 0.000 0.931 94 K CA -2.192 54.294 56.287 0.331 0.000 0.793 94 K CB 3.906 36.670 32.500 0.441 0.000 1.211 94 K HN 0.641 9.069 8.250 0.297 0.000 0.426 95 I N 2.054 122.734 120.570 0.183 0.000 2.359 95 I HA 0.221 4.668 4.170 0.277 -0.111 0.294 95 I C -1.091 175.083 176.117 0.095 0.000 0.987 95 I CA -0.465 60.943 61.300 0.181 0.000 1.225 95 I CB 1.798 39.854 38.000 0.094 0.000 1.366 95 I HN 0.387 8.674 8.210 0.127 0.000 0.466 96 F N 5.932 125.987 119.950 0.175 0.000 2.426 96 F HA 0.382 5.024 4.527 0.192 0.000 0.348 96 F C -0.847 175.047 175.800 0.155 0.000 1.124 96 F CA -0.693 57.422 58.000 0.192 0.000 1.008 96 F CB 2.427 41.566 39.000 0.231 0.000 1.139 96 F HN 0.807 9.431 8.300 0.540 0.000 0.452 97 G N 2.234 111.174 108.800 0.234 0.000 3.311 97 G HA2 0.031 4.107 3.960 0.194 0.000 0.130 97 G HA3 0.031 4.068 3.960 0.128 0.000 0.130 97 G C -1.105 173.869 174.900 0.124 0.000 1.323 97 G CA 1.284 46.485 45.100 0.168 0.000 1.262 97 G HN 0.088 8.479 8.290 0.167 0.000 0.678 98 A N 2.816 125.684 122.820 0.082 0.000 1.852 98 A HA -0.289 4.067 4.320 0.060 0.000 0.217 98 A C 0.537 178.160 177.584 0.066 0.000 1.215 98 A CA 2.269 54.343 52.037 0.061 0.000 0.641 98 A CB -0.180 18.845 19.000 0.041 0.000 0.838 98 A HN 0.286 8.478 8.150 0.072 0.000 0.450 99 N N -2.038 116.694 118.700 0.055 0.000 2.621 99 N HA 0.015 4.794 4.740 0.064 0.000 0.237 99 N C 0.318 175.883 175.510 0.093 0.000 0.997 99 N CA -1.068 52.015 53.050 0.055 0.000 0.918 99 N CB -0.048 38.451 38.487 0.019 0.000 1.122 99 N HN 0.117 8.519 8.380 0.038 0.000 0.510 100 K N 5.233 125.738 120.400 0.175 0.000 2.360 100 K HA -0.242 4.398 4.320 0.533 0.000 0.201 100 K C 0.378 177.192 176.600 0.356 0.000 1.046 100 K CA 1.691 58.189 56.287 0.352 0.000 0.940 100 K CB -0.393 32.279 32.500 0.287 0.000 0.748 100 K HN 0.533 8.870 8.250 0.146 0.000 0.465 101 N N -4.552 114.242 118.700 0.157 0.000 2.376 101 N HA -0.078 4.727 4.740 0.108 0.000 0.177 101 N C -1.173 174.311 175.510 -0.043 0.000 1.024 101 N CA 1.662 54.750 53.050 0.064 0.000 0.893 101 N CB 1.440 39.930 38.487 0.005 0.000 0.980 101 N HN -0.650 7.913 8.380 0.109 -0.118 0.439 102 K N -1.082 119.292 120.400 -0.043 0.000 2.621 102 K HA 0.429 4.670 4.320 -0.132 0.000 0.233 102 K C -3.062 173.454 176.600 -0.140 0.000 0.972 102 K CA -2.755 53.474 56.287 -0.097 0.000 0.988 102 K CB 1.433 33.891 32.500 -0.072 0.000 1.187 102 K HN -0.473 7.649 8.250 -0.004 0.126 0.471 103 P HA 0.112 4.341 4.420 -0.453 -0.080 0.275 103 P C -0.803 176.414 177.300 -0.137 0.000 1.270 103 P CA -0.834 62.010 63.100 -0.427 0.000 0.791 103 P CB 0.928 32.116 31.700 -0.853 0.000 1.089 104 E N -0.586 119.572 120.200 -0.070 0.000 2.191 104 E HA 0.187 4.546 4.350 0.015 0.000 0.274 104 E C -0.797 175.855 176.600 0.088 0.000 0.948 104 E CA -1.213 55.201 56.400 0.023 0.000 0.802 104 E CB 2.546 32.274 29.700 0.048 0.000 1.137 104 E HN 0.286 8.477 8.360 -0.096 0.111 0.397 105 D N 3.986 124.441 120.400 0.093 0.000 2.349 105 D HA -0.031 4.693 4.640 0.140 0.000 0.266 105 D C -0.792 175.619 176.300 0.185 0.000 1.293 105 D CA 0.997 55.071 54.000 0.123 0.000 0.926 105 D CB -0.360 40.485 40.800 0.075 0.000 1.090 105 D HN 0.300 8.710 8.370 0.066 0.000 0.502 106 Y N 6.147 126.495 120.300 0.080 0.000 2.605 106 Y HA -0.265 4.338 4.550 0.088 0.000 0.336 106 Y C -0.593 175.349 175.900 0.069 0.000 1.111 106 Y CA 0.529 58.684 58.100 0.090 0.000 1.422 106 Y CB 0.117 38.655 38.460 0.130 0.000 1.193 106 Y HN -0.614 7.861 8.280 0.326 0.000 0.526 107 Q N 7.087 126.788 119.800 -0.166 0.000 2.378 107 Q HA 0.023 4.233 4.340 -0.216 0.000 0.229 107 Q C 0.224 175.967 176.000 -0.429 0.000 0.882 107 Q CA -0.275 55.382 55.803 -0.243 0.000 0.936 107 Q CB 1.010 29.701 28.738 -0.077 0.000 1.092 107 Q HN 0.139 8.434 8.270 0.042 0.000 0.535 108 G N -0.003 108.423 108.800 -0.623 0.000 2.785 108 G HA2 -0.183 3.685 3.960 -0.152 0.000 0.256 108 G HA3 -0.183 3.675 3.960 -0.170 0.000 0.256 108 G C -0.033 174.587 174.900 -0.466 0.000 1.248 108 G CA -0.414 44.439 45.100 -0.411 0.000 0.914 108 G HN -0.502 7.468 8.290 -0.534 0.000 0.580 109 G N -2.543 106.185 108.800 -0.120 0.000 2.432 109 G HA2 -0.076 3.842 3.960 -0.069 0.000 0.239 109 G HA3 -0.076 3.903 3.960 0.032 0.000 0.239 109 G C 0.054 174.989 174.900 0.059 0.000 1.291 109 G CA -0.787 44.294 45.100 -0.032 0.000 0.863 109 G HN 0.200 8.483 8.290 -0.011 0.000 0.560 110 R N 1.079 121.619 120.500 0.065 0.000 2.752 110 R HA 0.054 4.600 4.340 0.344 0.000 0.279 110 R C -1.379 175.050 176.300 0.215 0.000 1.212 110 R CA -0.469 55.743 56.100 0.187 0.000 1.169 110 R CB -0.462 29.896 30.300 0.097 0.000 1.286 110 R HN 0.268 8.548 8.270 0.017 0.000 0.564 111 T N -4.671 109.996 114.554 0.187 0.000 2.824 111 T HA 0.184 4.623 4.350 0.148 0.000 0.280 111 T C 0.877 175.667 174.700 0.151 0.000 0.995 111 T CA -2.353 59.836 62.100 0.148 0.000 1.009 111 T CB 1.699 70.622 68.868 0.092 0.000 0.955 111 T HN -0.851 7.386 8.240 0.177 0.109 0.452 112 G N 2.820 111.693 108.800 0.121 0.000 2.606 112 G HA2 -0.440 3.677 3.960 0.062 0.000 0.223 112 G HA3 -0.440 3.508 3.960 0.044 0.038 0.223 112 G C 0.561 175.484 174.900 0.039 0.000 1.106 112 G CA 2.467 47.607 45.100 0.067 0.000 0.745 112 G HN 0.166 8.737 8.290 0.120 -0.209 0.597 113 E N 0.957 121.188 120.200 0.051 0.000 2.014 113 E HA -0.260 4.100 4.350 0.017 0.000 0.190 113 E C 1.873 178.508 176.600 0.059 0.000 0.980 113 E CA 2.166 58.589 56.400 0.038 0.000 0.807 113 E CB -0.431 29.289 29.700 0.034 0.000 0.770 113 E HN -0.284 8.079 8.360 0.061 0.033 0.451 114 A N 0.082 122.957 122.820 0.091 0.000 1.884 114 A HA -0.291 4.089 4.320 0.099 0.000 0.219 114 A C 2.212 179.905 177.584 0.182 0.000 1.197 114 A CA 2.856 54.970 52.037 0.128 0.000 0.637 114 A CB -0.744 18.339 19.000 0.139 0.000 0.827 114 A HN -0.716 7.487 8.150 0.088 0.000 0.450 115 I N -2.313 118.391 120.570 0.222 0.000 2.185 115 I HA -0.456 3.909 4.170 0.325 0.000 0.246 115 I C 2.137 178.262 176.117 0.014 0.000 1.088 115 I CA 3.973 65.383 61.300 0.184 0.000 1.347 115 I CB -0.587 37.489 38.000 0.126 0.000 1.041 115 I HN 0.185 8.527 8.210 0.220 0.000 0.415 116 V N -0.387 119.520 119.914 -0.011 0.000 2.287 116 V HA -0.487 3.573 4.120 -0.100 0.000 0.248 116 V C 1.846 177.927 176.094 -0.022 0.000 1.053 116 V CA 4.528 66.798 62.300 -0.050 0.000 1.027 116 V CB -0.820 30.977 31.823 -0.043 0.000 0.646 116 V HN -0.589 7.519 8.190 0.013 0.089 0.447 117 D N -1.069 119.343 120.400 0.020 0.000 2.178 117 D HA -0.225 4.422 4.640 0.012 0.000 0.202 117 D C 1.819 178.147 176.300 0.046 0.000 0.974 117 D CA 3.195 57.213 54.000 0.031 0.000 0.841 117 D CB -0.097 40.731 40.800 0.048 0.000 0.953 117 D HN -0.707 7.607 8.370 0.038 0.079 0.478 118 A N -0.389 122.481 122.820 0.083 0.000 1.855 118 A HA -0.226 4.175 4.320 0.136 0.000 0.215 118 A C 1.824 179.404 177.584 -0.008 0.000 1.191 118 A CA 3.136 55.234 52.037 0.103 0.000 0.613 118 A CB -0.700 18.443 19.000 0.239 0.000 0.829 118 A HN 0.180 8.287 8.150 0.106 0.106 0.442 119 A N -1.646 121.128 122.820 -0.077 0.000 1.908 119 A HA -0.334 3.918 4.320 -0.114 0.000 0.218 119 A C 2.147 179.694 177.584 -0.062 0.000 1.181 119 A CA 3.002 54.976 52.037 -0.105 0.000 0.627 119 A CB -0.769 18.136 19.000 -0.158 0.000 0.818 119 A HN 0.236 8.338 8.150 -0.080 0.000 0.445 120 L N -2.192 119.004 121.223 -0.046 0.000 1.976 120 L HA -0.472 3.842 4.340 -0.043 0.000 0.209 120 L C 2.073 178.937 176.870 -0.010 0.000 1.071 120 L CA 3.270 58.092 54.840 -0.031 0.000 0.746 120 L CB -0.518 41.526 42.059 -0.025 0.000 0.890 120 L HN -0.507 7.690 8.230 -0.044 0.007 0.432 121 S N -1.353 114.351 115.700 0.007 0.000 2.389 121 S HA -0.472 4.008 4.470 0.017 0.000 0.231 121 S C 2.037 176.650 174.600 0.021 0.000 1.052 121 S CA 3.395 61.608 58.200 0.021 0.000 1.053 121 S CB -0.365 62.859 63.200 0.041 0.000 0.886 121 S HN -0.324 7.993 8.310 0.011 0.000 0.456 122 A N 0.350 123.182 122.820 0.019 0.000 1.873 122 A HA -0.165 4.175 4.320 0.033 0.000 0.215 122 A C 2.047 179.640 177.584 0.015 0.000 1.186 122 A CA 2.750 54.801 52.037 0.023 0.000 0.616 122 A CB -0.682 18.332 19.000 0.023 0.000 0.823 122 A HN -0.468 7.683 8.150 0.014 0.007 0.442 123 L N -0.838 120.384 121.223 -0.002 0.000 1.978 123 L HA -0.429 3.911 4.340 -0.001 0.000 0.218 123 L C 2.459 179.330 176.870 0.001 0.000 1.075 123 L CA 2.907 57.742 54.840 -0.007 0.000 0.767 123 L CB -1.184 40.858 42.059 -0.029 0.000 0.890 123 L HN -0.157 7.992 8.230 -0.012 0.073 0.434 124 R N -3.171 117.329 120.500 0.001 0.000 2.133 124 R HA -0.452 3.889 4.340 0.000 0.000 0.245 124 R C 1.789 178.095 176.300 0.011 0.000 1.137 124 R CA 2.967 59.070 56.100 0.004 0.000 0.947 124 R CB -0.702 29.601 30.300 0.005 0.000 0.865 124 R HN -0.241 8.028 8.270 -0.002 0.000 0.437 125 S N -1.350 114.359 115.700 0.016 0.000 2.413 125 S HA -0.215 4.266 4.470 0.019 0.000 0.237 125 S C 0.860 175.473 174.600 0.022 0.000 1.044 125 S CA 1.544 59.756 58.200 0.021 0.000 1.024 125 S CB 0.371 63.587 63.200 0.027 0.000 0.829 125 S HN -0.686 7.634 8.310 0.017 0.000 0.475 126 G N 0.543 109.356 108.800 0.022 0.000 2.420 126 G HA2 0.287 4.264 3.960 0.029 0.000 0.284 126 G HA3 0.287 4.265 3.960 0.030 0.000 0.284 126 G C -2.167 172.743 174.900 0.018 0.000 1.177 126 G CA -2.404 42.711 45.100 0.025 0.000 0.841 126 G HN -0.294 7.860 8.290 0.020 0.149 0.527 127 P HA -0.081 4.346 4.420 0.011 0.000 0.219 127 P C -0.118 177.189 177.300 0.011 0.000 1.150 127 P CA 0.332 63.441 63.100 0.014 0.000 0.814 127 P CB 0.466 32.175 31.700 0.016 0.000 0.787 128 S N -0.168 115.542 115.700 0.015 0.000 2.946 128 S HA -0.236 4.240 4.470 0.011 0.000 0.349 128 S C 0.328 174.928 174.600 0.000 0.000 1.189 128 S CA 0.724 58.931 58.200 0.011 0.000 1.285 128 S CB -0.151 63.059 63.200 0.018 0.000 1.010 128 S HN -0.156 8.147 8.310 0.022 0.019 0.538 129 S N 7.277 122.975 115.700 -0.002 0.000 2.589 129 S HA -0.074 4.391 4.470 -0.009 0.000 0.265 129 S C 0.011 174.601 174.600 -0.017 0.000 1.342 129 S CA 0.409 58.604 58.200 -0.009 0.000 1.005 129 S CB 0.708 63.904 63.200 -0.007 0.000 0.909 129 S HN -0.244 8.067 8.310 0.001 0.000 0.555 130 G N 0.000 108.786 108.800 -0.023 0.000 5.446 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 130 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 130 G HN 0.000 8.278 8.290 -0.020 0.000 0.925