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 3d96_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TKVFVRE 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.389 177.300 0.149 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.761 31.700 0.101 0.000 0.726 2 N N 1.051 119.786 118.700 0.058 0.000 2.573 2 N HA 0.333 4.499 4.740 -0.956 0.000 0.262 2 N C -0.648 174.963 175.510 0.168 0.000 1.029 2 N CA -0.645 52.497 53.050 0.152 0.000 0.882 2 N CB 0.229 38.768 38.487 0.087 0.000 1.204 2 N HN 0.284 8.664 8.380 -0.000 0.000 0.519 3 F N 0.303 120.444 119.950 0.320 0.000 2.797 3 F HA 0.266 4.225 4.527 -0.947 0.000 0.302 3 F C 1.115 177.217 175.800 0.504 0.000 1.130 3 F CA -0.057 58.194 58.000 0.417 0.000 1.387 3 F CB 0.205 39.457 39.000 0.421 0.000 1.107 3 F HN 0.228 8.528 8.300 -0.000 0.000 0.577 4 S N 0.460 116.429 115.700 0.449 0.000 2.549 4 S HA 0.522 4.418 4.470 -0.956 0.000 0.283 4 S C 0.602 175.353 174.600 0.251 0.000 1.320 4 S CA 0.349 58.739 58.200 0.317 0.000 1.058 4 S CB 0.553 63.843 63.200 0.150 0.000 0.882 4 S HN 0.551 8.861 8.310 -0.000 0.000 0.498 5 G N 2.817 111.737 108.800 0.201 0.000 2.369 5 G HA2 0.074 3.461 3.960 -0.956 0.000 0.293 5 G HA3 0.074 3.461 3.960 -0.956 0.000 0.293 5 G C -2.028 172.831 174.900 -0.070 0.000 1.301 5 G CA -1.052 44.005 45.100 -0.071 0.000 0.913 5 G HN 0.546 8.836 8.290 -0.000 0.000 0.540 6 N N -0.068 118.496 118.700 -0.226 0.000 2.408 6 N HA 0.549 4.716 4.740 -0.956 0.000 0.280 6 N C -1.327 174.041 175.510 -0.237 0.000 1.002 6 N CA -0.025 52.965 53.050 -0.100 0.000 0.907 6 N CB 1.459 39.918 38.487 -0.047 0.000 1.161 6 N HN 0.451 8.831 8.380 -0.000 0.000 0.488 7 W N 1.695 123.003 121.300 0.013 0.000 2.666 7 W HA 0.400 4.515 4.660 -0.908 0.000 0.334 7 W C 0.350 176.950 176.519 0.135 0.000 1.051 7 W CA -0.838 56.541 57.345 0.056 0.000 1.224 7 W CB 1.417 30.856 29.460 -0.035 0.000 1.405 7 W HN 0.274 8.454 8.180 -0.000 0.000 0.513 8 K N 2.851 123.508 120.400 0.428 0.000 2.316 8 K HA 0.701 4.447 4.320 -0.956 0.000 0.251 8 K C -1.009 175.808 176.600 0.363 0.000 0.934 8 K CA -0.857 55.632 56.287 0.337 0.000 0.802 8 K CB 2.514 35.111 32.500 0.161 0.000 1.171 8 K HN 0.651 8.901 8.250 -0.000 0.000 0.426 9 I N 4.411 125.101 120.570 0.200 0.000 2.529 9 I HA 0.047 3.643 4.170 -0.956 0.000 0.284 9 I C 0.775 176.814 176.117 -0.129 0.000 1.082 9 I CA -0.370 60.804 61.300 -0.210 0.000 1.406 9 I CB 0.650 38.444 38.000 -0.343 0.000 1.405 9 I HN 0.894 9.104 8.210 -0.000 0.000 0.548 10 I N 3.828 124.288 120.570 -0.184 0.000 4.471 10 I HA 0.400 3.996 4.170 -0.956 0.000 0.326 10 I C 0.085 176.136 176.117 -0.111 0.000 1.300 10 I CA -0.169 61.074 61.300 -0.094 0.000 1.237 10 I CB 0.219 38.202 38.000 -0.029 0.000 1.195 10 I HN 0.330 8.540 8.210 -0.000 0.000 0.427 11 R N 1.204 121.599 120.500 -0.176 0.000 2.698 11 R HA 0.669 4.435 4.340 -0.956 0.000 0.275 11 R C -1.335 174.855 176.300 -0.183 0.000 1.001 11 R CA -0.502 55.517 56.100 -0.134 0.000 0.896 11 R CB 2.016 32.263 30.300 -0.089 0.000 1.218 11 R HN 0.152 8.422 8.270 -0.000 0.000 0.462 12 S N 0.924 116.554 115.700 -0.117 0.000 2.614 12 S HA 0.424 4.321 4.470 -0.956 0.000 0.275 12 S C -1.619 172.964 174.600 -0.028 0.000 1.161 12 S CA -0.501 57.637 58.200 -0.103 0.000 0.969 12 S CB 1.343 64.479 63.200 -0.108 0.000 1.059 12 S HN 0.498 8.808 8.310 -0.000 0.000 0.482 13 E N 2.851 123.050 120.200 -0.001 0.000 2.241 13 E HA 0.565 4.341 4.350 -0.956 0.000 0.263 13 E C -0.241 176.397 176.600 0.064 0.000 0.882 13 E CA -0.084 56.332 56.400 0.027 0.000 0.769 13 E CB 0.967 30.675 29.700 0.013 0.000 1.185 13 E HN 0.652 9.012 8.360 -0.000 0.000 0.415 14 N N 2.834 121.580 118.700 0.076 0.000 2.829 14 N HA -0.232 3.935 4.740 -0.956 0.000 0.250 14 N C -0.096 175.495 175.510 0.136 0.000 1.090 14 N CA 0.777 53.875 53.050 0.080 0.000 0.781 14 N CB -1.430 37.091 38.487 0.057 0.000 1.124 14 N HN 0.481 8.861 8.380 -0.000 0.000 0.559 15 F N 1.160 121.108 119.950 -0.004 0.000 2.146 15 F HA 0.092 4.053 4.527 -0.943 0.000 0.298 15 F C 2.202 178.002 175.800 -0.000 0.000 1.096 15 F CA 2.180 60.179 58.000 -0.001 0.000 1.275 15 F CB -0.359 38.638 39.000 -0.004 0.000 1.008 15 F HN 0.352 8.652 8.300 -0.000 0.000 0.480 16 E N -0.110 120.021 120.200 -0.115 0.000 2.085 16 E HA -0.303 3.474 4.350 -0.956 0.000 0.194 16 E C 2.132 178.634 176.600 -0.164 0.000 0.994 16 E CA 1.495 57.768 56.400 -0.212 0.000 0.801 16 E CB -0.225 29.421 29.700 -0.090 0.000 0.743 16 E HN 0.379 8.739 8.360 -0.000 0.000 0.453 17 E N 0.407 120.561 120.200 -0.077 0.000 2.110 17 E HA -0.184 3.593 4.350 -0.956 0.000 0.193 17 E C 1.950 178.513 176.600 -0.062 0.000 0.988 17 E CA 0.760 57.127 56.400 -0.054 0.000 0.804 17 E CB -0.331 29.359 29.700 -0.017 0.000 0.745 17 E HN 0.312 8.672 8.360 -0.000 0.000 0.458 18 L N 0.017 121.204 121.223 -0.060 0.000 2.012 18 L HA -0.122 3.645 4.340 -0.956 0.000 0.210 18 L C 2.158 178.970 176.870 -0.097 0.000 1.073 18 L CA 1.645 56.461 54.840 -0.040 0.000 0.748 18 L CB -0.397 41.686 42.059 0.040 0.000 0.891 18 L HN 0.251 8.481 8.230 -0.000 0.000 0.431 19 L N -0.635 120.459 121.223 -0.215 0.000 2.046 19 L HA -0.235 3.531 4.340 -0.956 0.000 0.208 19 L C 2.629 179.424 176.870 -0.126 0.000 1.077 19 L CA 1.635 56.351 54.840 -0.208 0.000 0.747 19 L CB -0.690 41.163 42.059 -0.342 0.000 0.896 19 L HN 0.312 8.542 8.230 -0.000 0.000 0.432 20 K N 0.488 120.819 120.400 -0.115 0.000 2.097 20 K HA -0.163 3.584 4.320 -0.956 0.000 0.206 20 K C 1.905 178.473 176.600 -0.052 0.000 1.049 20 K CA 1.788 58.030 56.287 -0.075 0.000 0.933 20 K CB 0.020 32.481 32.500 -0.065 0.000 0.717 20 K HN 0.327 8.577 8.250 -0.000 0.000 0.442 21 V N -1.159 118.728 119.914 -0.045 0.000 3.306 21 V HA 0.016 3.562 4.120 -0.956 0.000 0.264 21 V C 1.536 177.613 176.094 -0.027 0.000 1.149 21 V CA 0.875 63.157 62.300 -0.030 0.000 1.143 21 V CB -0.358 31.453 31.823 -0.020 0.000 0.767 21 V HN 0.162 8.352 8.190 -0.000 0.000 0.476 22 L N 1.559 122.762 121.223 -0.034 0.000 2.612 22 L HA 0.451 4.217 4.340 -0.956 0.000 0.230 22 L C 1.871 178.723 176.870 -0.030 0.000 1.140 22 L CA 0.733 55.556 54.840 -0.028 0.000 0.896 22 L CB -0.537 41.505 42.059 -0.028 0.000 1.065 22 L HN 0.615 8.845 8.230 -0.000 0.000 0.447 23 G N 0.025 108.804 108.800 -0.034 0.000 2.136 23 G HA2 -0.247 3.140 3.960 -0.956 0.000 0.242 23 G HA3 -0.247 3.140 3.960 -0.956 0.000 0.242 23 G C 0.226 175.105 174.900 -0.035 0.000 0.989 23 G CA 0.032 45.114 45.100 -0.031 0.000 0.682 23 G HN 0.108 8.398 8.290 -0.000 0.000 0.522 24 V N 1.620 121.506 119.914 -0.047 0.000 2.521 24 V HA 0.331 3.878 4.120 -0.956 0.000 0.286 24 V C 1.035 177.099 176.094 -0.049 0.000 1.034 24 V CA -0.074 62.194 62.300 -0.052 0.000 1.045 24 V CB 0.568 32.345 31.823 -0.077 0.000 0.974 24 V HN 0.760 8.950 8.190 -0.000 0.000 0.480 25 N N 4.365 123.042 118.700 -0.037 0.000 2.399 25 N HA 0.134 4.300 4.740 -0.956 0.000 0.250 25 N C 0.815 176.304 175.510 -0.036 0.000 1.272 25 N CA -0.281 52.750 53.050 -0.032 0.000 0.928 25 N CB 0.779 39.252 38.487 -0.022 0.000 1.158 25 N HN 0.220 8.600 8.380 -0.000 0.000 0.463 26 V N -1.135 118.761 119.914 -0.030 0.000 2.332 26 V HA -0.335 3.211 4.120 -0.956 0.000 0.248 26 V C 2.989 179.067 176.094 -0.027 0.000 1.055 26 V CA 2.970 65.251 62.300 -0.030 0.000 1.038 26 V CB -1.828 29.982 31.823 -0.022 0.000 0.651 26 V HN 0.826 9.016 8.190 -0.000 0.000 0.450 27 M N 0.131 119.719 119.600 -0.020 0.000 2.067 27 M HA -0.009 3.897 4.480 -0.956 0.000 0.260 27 M C 2.322 178.613 176.300 -0.015 0.000 1.069 27 M CA 2.377 57.669 55.300 -0.014 0.000 1.117 27 M CB -1.657 30.937 32.600 -0.010 0.000 1.334 27 M HN 0.400 8.690 8.290 -0.000 0.000 0.407 28 L N -0.968 120.243 121.223 -0.020 0.000 2.141 28 L HA -0.157 3.609 4.340 -0.956 0.000 0.209 28 L C 2.876 179.725 176.870 -0.035 0.000 1.094 28 L CA 1.161 55.989 54.840 -0.020 0.000 0.763 28 L CB -0.912 41.135 42.059 -0.021 0.000 0.908 28 L HN 0.543 8.773 8.230 -0.000 0.000 0.437 29 R N 0.150 120.616 120.500 -0.057 0.000 2.075 29 R HA -0.109 3.657 4.340 -0.956 0.000 0.232 29 R C 2.347 178.610 176.300 -0.062 0.000 1.126 29 R CA 0.870 56.913 56.100 -0.094 0.000 0.963 29 R CB -0.148 30.090 30.300 -0.105 0.000 0.858 29 R HN 0.182 8.452 8.270 -0.000 0.000 0.435 30 K N 1.020 121.400 120.400 -0.033 0.000 2.026 30 K HA -0.061 3.685 4.320 -0.956 0.000 0.208 30 K C 2.075 178.681 176.600 0.009 0.000 1.048 30 K CA 1.158 57.439 56.287 -0.010 0.000 0.929 30 K CB -0.491 32.005 32.500 -0.007 0.000 0.713 30 K HN 0.189 8.439 8.250 -0.000 0.000 0.439 31 I N 0.912 121.487 120.570 0.008 0.000 2.127 31 I HA -0.329 3.268 4.170 -0.956 0.000 0.241 31 I C 2.328 178.472 176.117 0.045 0.000 1.075 31 I CA 1.548 62.861 61.300 0.023 0.000 1.334 31 I CB -0.404 37.606 38.000 0.017 0.000 1.040 31 I HN 0.075 8.285 8.210 -0.000 0.000 0.405 32 A N 0.159 123.004 122.820 0.043 0.000 1.902 32 A HA -0.157 3.589 4.320 -0.956 0.000 0.217 32 A C 2.429 180.129 177.584 0.194 0.000 1.181 32 A CA 1.795 53.892 52.037 0.101 0.000 0.623 32 A CB -0.980 18.049 19.000 0.047 0.000 0.818 32 A HN 0.261 8.411 8.150 -0.000 0.000 0.443 33 V N -0.214 119.780 119.914 0.134 0.000 2.295 33 V HA -0.260 3.287 4.120 -0.956 0.000 0.246 33 V C 3.074 179.263 176.094 0.159 0.000 1.049 33 V CA 2.042 64.470 62.300 0.214 0.000 1.024 33 V CB -1.209 30.682 31.823 0.113 0.000 0.648 33 V HN 0.626 8.816 8.190 -0.000 0.000 0.447 34 A N -0.107 122.770 122.820 0.094 0.000 1.902 34 A HA -0.115 3.631 4.320 -0.956 0.000 0.217 34 A C 2.415 180.039 177.584 0.066 0.000 1.181 34 A CA 2.064 54.141 52.037 0.066 0.000 0.623 34 A CB -0.825 18.202 19.000 0.045 0.000 0.818 34 A HN 0.585 8.735 8.150 -0.000 0.000 0.443 35 A N -0.461 122.404 122.820 0.075 0.000 1.972 35 A HA 0.203 3.949 4.320 -0.956 0.000 0.219 35 A C 2.167 179.790 177.584 0.064 0.000 1.169 35 A CA 1.879 53.955 52.037 0.065 0.000 0.635 35 A CB -0.654 18.387 19.000 0.068 0.000 0.810 35 A HN 1.145 9.295 8.150 -0.000 0.000 0.446 36 A N -0.040 122.831 122.820 0.086 0.000 2.345 36 A HA 0.316 4.062 4.320 -0.956 0.000 0.225 36 A C 2.003 179.585 177.584 -0.004 0.000 1.243 36 A CA 0.999 53.054 52.037 0.029 0.000 0.875 36 A CB -0.620 18.368 19.000 -0.020 0.000 0.929 36 A HN 0.802 8.952 8.150 -0.000 0.000 0.502 37 S N -0.339 115.377 115.700 0.026 0.000 2.423 37 S HA 0.009 3.905 4.470 -0.956 0.000 0.231 37 S C 0.801 175.402 174.600 0.001 0.000 1.014 37 S CA 0.864 59.071 58.200 0.011 0.000 0.965 37 S CB 0.021 63.237 63.200 0.026 0.000 0.785 37 S HN 0.194 8.504 8.310 -0.000 0.000 0.495 38 K N 2.482 122.894 120.400 0.019 0.000 3.098 38 K HA 0.423 4.169 4.320 -0.956 0.000 0.170 38 K C -2.904 173.728 176.600 0.054 0.000 1.106 38 K CA -1.562 54.744 56.287 0.033 0.000 0.864 38 K CB 1.374 33.892 32.500 0.030 0.000 1.047 38 K HN 0.400 8.650 8.250 -0.000 0.000 0.609 39 P HA 0.342 4.762 4.420 -0.000 0.000 0.276 39 P C -0.734 176.629 177.300 0.105 0.000 1.261 39 P CA -0.589 62.560 63.100 0.082 0.000 0.800 39 P CB 1.116 32.876 31.700 0.098 0.000 1.066 40 A N 0.951 123.812 122.820 0.069 0.000 2.288 40 A HA 0.550 4.296 4.320 -0.956 0.000 0.320 40 A C -0.610 176.993 177.584 0.033 0.000 1.217 40 A CA -0.611 51.467 52.037 0.068 0.000 0.840 40 A CB 0.644 19.673 19.000 0.049 0.000 1.179 40 A HN 0.298 8.448 8.150 -0.000 0.000 0.504 41 V N 2.877 122.813 119.914 0.037 0.000 2.409 41 V HA 0.391 3.937 4.120 -0.956 0.000 0.291 41 V C -0.044 176.104 176.094 0.090 0.000 1.020 41 V CA -0.470 61.802 62.300 -0.048 0.000 0.848 41 V CB 1.407 33.047 31.823 -0.306 0.000 0.990 41 V HN 0.974 9.164 8.190 -0.000 0.000 0.430 42 E N 5.071 125.305 120.200 0.055 0.000 2.158 42 E HA 0.650 4.426 4.350 -0.956 0.000 0.271 42 E C -1.416 175.257 176.600 0.121 0.000 0.911 42 E CA -0.548 55.933 56.400 0.135 0.000 0.767 42 E CB 1.470 31.253 29.700 0.138 0.000 1.120 42 E HN 0.649 9.009 8.360 -0.000 0.000 0.405 43 I N 3.046 123.765 120.570 0.249 0.000 2.509 43 I HA 0.410 4.007 4.170 -0.956 0.000 0.293 43 I C -0.261 176.016 176.117 0.267 0.000 1.020 43 I CA -0.674 60.769 61.300 0.238 0.000 1.088 43 I CB 1.841 40.030 38.000 0.314 0.000 1.267 43 I HN 0.454 8.664 8.210 -0.000 0.000 0.430 44 K N 5.499 126.048 120.400 0.249 0.000 2.483 44 K HA 0.527 4.273 4.320 -0.956 0.000 0.256 44 K C -0.854 175.736 176.600 -0.017 0.000 0.961 44 K CA -0.733 55.633 56.287 0.130 0.000 0.873 44 K CB 1.746 34.308 32.500 0.103 0.000 1.107 44 K HN 0.694 8.944 8.250 -0.000 0.000 0.432 45 Q N 1.538 121.280 119.800 -0.097 0.000 2.307 45 Q HA 0.303 4.069 4.340 -0.956 0.000 0.262 45 Q C -1.025 174.819 176.000 -0.260 0.000 0.961 45 Q CA -0.313 55.241 55.803 -0.415 0.000 0.882 45 Q CB 1.094 29.614 28.738 -0.364 0.000 1.264 45 Q HN 0.732 9.002 8.270 -0.000 0.000 0.446 46 E N 3.500 123.516 120.200 -0.307 0.000 2.437 46 E HA 0.314 4.090 4.350 -0.956 0.000 0.238 46 E C 0.139 176.649 176.600 -0.149 0.000 0.969 46 E CA -0.064 56.236 56.400 -0.167 0.000 0.759 46 E CB 1.251 30.877 29.700 -0.122 0.000 1.283 46 E HN 1.033 9.393 8.360 -0.000 0.000 0.416 47 G N 3.780 112.526 108.800 -0.091 0.000 2.565 47 G HA2 -0.371 3.016 3.960 -0.956 0.000 0.295 47 G HA3 -0.371 3.016 3.960 -0.956 0.000 0.295 47 G C 0.514 175.443 174.900 0.048 0.000 1.165 47 G CA 0.434 45.534 45.100 0.001 0.000 0.977 47 G HN 0.546 8.836 8.290 -0.000 0.000 0.546 48 D N 1.534 122.013 120.400 0.130 0.000 2.340 48 D HA 0.279 4.346 4.640 -0.956 0.000 0.220 48 D C 0.949 177.323 176.300 0.124 0.000 1.039 48 D CA 0.987 55.158 54.000 0.285 0.000 0.866 48 D CB 0.094 41.082 40.800 0.314 0.000 0.913 48 D HN 0.335 8.705 8.370 -0.000 0.000 0.523 49 T N 0.502 114.984 114.554 -0.121 0.000 2.799 49 T HA 0.421 4.197 4.350 -0.956 0.000 0.286 49 T C -0.322 174.078 174.700 -0.499 0.000 0.973 49 T CA -0.303 61.676 62.100 -0.201 0.000 1.035 49 T CB 0.772 69.560 68.868 -0.134 0.000 0.932 49 T HN -0.202 8.038 8.240 -0.000 0.000 0.469 50 F N 2.174 121.776 119.950 -0.580 0.000 2.551 50 F HA 0.515 4.486 4.527 -0.926 0.000 0.316 50 F C -0.548 174.956 175.800 -0.493 0.000 1.089 50 F CA -1.241 56.356 58.000 -0.672 0.000 0.915 50 F CB 1.660 39.870 39.000 -1.317 0.000 1.186 50 F HN 0.522 8.822 8.300 -0.000 0.000 0.456 51 Y N 4.388 124.571 120.300 -0.197 0.000 2.350 51 Y HA 0.771 4.762 4.550 -0.932 0.000 0.338 51 Y C -1.434 174.439 175.900 -0.044 0.000 0.961 51 Y CA -1.273 56.757 58.100 -0.118 0.000 1.100 51 Y CB 1.018 39.428 38.460 -0.084 0.000 1.179 51 Y HN 0.465 8.745 8.280 -0.000 0.000 0.454 52 I N 7.130 127.349 120.570 -0.584 0.000 2.468 52 I HA 0.346 3.943 4.170 -0.956 0.000 0.285 52 I C -1.124 174.611 176.117 -0.637 0.000 1.039 52 I CA -0.930 60.081 61.300 -0.482 0.000 1.074 52 I CB 1.978 39.827 38.000 -0.252 0.000 1.228 52 I HN 0.533 8.743 8.210 -0.000 0.000 0.436 53 K N 5.075 125.129 120.400 -0.576 0.000 2.307 53 K HA 0.577 4.323 4.320 -0.956 0.000 0.263 53 K C -1.038 175.449 176.600 -0.188 0.000 0.973 53 K CA -0.223 55.857 56.287 -0.345 0.000 0.846 53 K CB 1.435 33.814 32.500 -0.202 0.000 1.100 53 K HN 0.536 8.786 8.250 -0.000 0.000 0.438 54 T N 2.278 116.739 114.554 -0.156 0.000 2.786 54 T HA 0.344 4.120 4.350 -0.956 0.000 0.283 54 T C -1.012 173.653 174.700 -0.059 0.000 0.992 54 T CA -0.638 61.392 62.100 -0.118 0.000 0.954 54 T CB 1.483 70.258 68.868 -0.156 0.000 0.934 54 T HN 0.444 8.684 8.240 -0.000 0.000 0.440 55 S N 2.191 117.876 115.700 -0.026 0.000 2.532 55 S HA 0.751 4.647 4.470 -0.956 0.000 0.299 55 S C 0.429 175.037 174.600 0.012 0.000 1.105 55 S CA -0.928 57.272 58.200 -0.001 0.000 1.018 55 S CB 1.762 64.970 63.200 0.012 0.000 1.021 55 S HN 0.902 9.212 8.310 -0.000 0.000 0.483 56 T N -1.539 113.026 114.554 0.017 0.000 2.819 56 T HA 0.405 4.181 4.350 -0.956 0.000 0.271 56 T C 1.673 176.390 174.700 0.028 0.000 0.986 56 T CA 0.065 62.181 62.100 0.027 0.000 0.989 56 T CB 0.080 68.969 68.868 0.034 0.000 1.396 56 T HN 0.527 8.767 8.240 -0.000 0.000 0.597 57 T N -1.026 113.547 114.554 0.032 0.000 2.881 57 T HA -0.098 3.678 4.350 -0.956 0.000 0.270 57 T C 1.693 176.409 174.700 0.027 0.000 1.068 57 T CA 1.668 63.785 62.100 0.029 0.000 1.131 57 T CB -0.813 68.073 68.868 0.030 0.000 0.871 57 T HN 1.060 9.300 8.240 -0.000 0.000 0.479 58 V N -3.688 116.243 119.914 0.029 0.000 3.451 58 V HA 0.618 4.164 4.120 -0.956 0.000 0.288 58 V C 0.303 176.412 176.094 0.025 0.000 1.502 58 V CA -0.851 61.465 62.300 0.026 0.000 1.026 58 V CB -0.282 31.557 31.823 0.027 0.000 0.840 58 V HN 0.132 8.322 8.190 -0.000 0.000 0.437 59 R N 0.174 120.690 120.500 0.026 0.000 2.725 59 R HA 0.796 4.562 4.340 -0.956 0.000 0.277 59 R C -0.787 175.523 176.300 0.016 0.000 0.987 59 R CA 0.336 56.450 56.100 0.023 0.000 0.901 59 R CB 2.116 32.432 30.300 0.027 0.000 1.207 59 R HN 0.296 8.566 8.270 -0.000 0.000 0.463 60 T N 0.652 115.214 114.554 0.013 0.000 2.916 60 T HA 0.633 4.409 4.350 -0.956 0.000 0.298 60 T C -1.354 173.347 174.700 0.000 0.000 1.031 60 T CA -0.472 61.631 62.100 0.006 0.000 0.993 60 T CB 0.992 69.869 68.868 0.015 0.000 1.045 60 T HN 0.655 8.895 8.240 -0.000 0.000 0.454 61 T N 1.813 116.354 114.554 -0.022 0.000 2.881 61 T HA 0.698 4.474 4.350 -0.956 0.000 0.290 61 T C -0.966 173.696 174.700 -0.063 0.000 1.000 61 T CA -0.849 61.234 62.100 -0.027 0.000 0.978 61 T CB 1.722 70.567 68.868 -0.037 0.000 0.997 61 T HN 0.591 8.831 8.240 -0.000 0.000 0.443 62 E N 2.619 122.795 120.200 -0.040 0.000 2.199 62 E HA 0.576 4.352 4.350 -0.956 0.000 0.265 62 E C -0.407 176.171 176.600 -0.035 0.000 0.882 62 E CA -0.915 55.430 56.400 -0.093 0.000 0.759 62 E CB 2.225 31.944 29.700 0.032 0.000 1.148 62 E HN 0.827 9.187 8.360 -0.000 0.000 0.412 63 I N 0.095 120.611 120.570 -0.091 0.000 2.693 63 I HA 0.590 4.186 4.170 -0.956 0.000 0.303 63 I C -0.820 175.293 176.117 -0.007 0.000 1.025 63 I CA -0.866 60.454 61.300 0.034 0.000 1.086 63 I CB 2.003 40.094 38.000 0.152 0.000 1.268 63 I HN 0.232 8.442 8.210 -0.000 0.000 0.440 64 N N 5.142 123.852 118.700 0.017 0.000 2.480 64 N HA 0.554 4.720 4.740 -0.956 0.000 0.289 64 N C -1.624 173.794 175.510 -0.153 0.000 1.073 64 N CA -0.228 52.801 53.050 -0.035 0.000 0.885 64 N CB 2.399 40.922 38.487 0.059 0.000 1.421 64 N HN 0.711 9.091 8.380 -0.000 0.000 0.503 65 F N -0.468 119.266 119.950 -0.361 0.000 2.645 65 F HA 0.595 4.544 4.527 -0.964 0.000 0.310 65 F C -0.860 174.848 175.800 -0.152 0.000 1.102 65 F CA -1.109 56.593 58.000 -0.498 0.000 0.952 65 F CB 1.684 39.904 39.000 -1.300 0.000 1.326 65 F HN 0.025 8.325 8.300 -0.000 0.000 0.456 66 K N 2.079 122.560 120.400 0.135 0.000 2.221 66 K HA 0.660 4.407 4.320 -0.956 0.000 0.258 66 K C -1.191 175.564 176.600 0.257 0.000 0.944 66 K CA -0.900 55.479 56.287 0.154 0.000 0.823 66 K CB 2.087 34.643 32.500 0.094 0.000 1.113 66 K HN 0.738 8.988 8.250 -0.000 0.000 0.431 67 V N 3.236 123.286 119.914 0.226 0.000 2.617 67 V HA 0.085 3.631 4.120 -0.956 0.000 0.304 67 V C 1.372 177.507 176.094 0.067 0.000 1.040 67 V CA 1.721 64.058 62.300 0.063 0.000 1.149 67 V CB 0.549 32.283 31.823 -0.148 0.000 0.914 67 V HN 1.168 9.358 8.190 -0.000 0.000 0.487 68 G N 3.717 112.528 108.800 0.018 0.000 2.176 68 G HA2 -0.200 3.186 3.960 -0.956 0.000 0.253 68 G HA3 -0.200 3.186 3.960 -0.956 0.000 0.253 68 G C -0.041 174.892 174.900 0.056 0.000 0.979 68 G CA 0.216 45.336 45.100 0.034 0.000 0.641 68 G HN 0.717 9.007 8.290 -0.000 0.000 0.530 69 E N 0.584 120.842 120.200 0.098 0.000 2.224 69 E HA 0.409 4.185 4.350 -0.956 0.000 0.265 69 E C -0.409 176.300 176.600 0.181 0.000 0.878 69 E CA -0.721 55.750 56.400 0.118 0.000 0.759 69 E CB 1.642 31.418 29.700 0.126 0.000 1.164 69 E HN 0.465 8.825 8.360 -0.000 0.000 0.414 70 E N 2.296 122.565 120.200 0.115 0.000 2.413 70 E HA 0.181 3.958 4.350 -0.956 0.000 0.263 70 E C -0.627 176.101 176.600 0.214 0.000 1.015 70 E CA 0.388 56.839 56.400 0.086 0.000 0.916 70 E CB 0.385 30.081 29.700 -0.006 0.000 0.947 70 E HN 0.283 8.643 8.360 -0.000 0.000 0.440 71 F N -1.104 118.844 119.950 -0.003 0.000 2.685 71 F HA 0.514 4.447 4.527 -0.991 0.000 0.315 71 F C -0.713 175.096 175.800 0.015 0.000 1.126 71 F CA -1.256 56.763 58.000 0.031 0.000 0.950 71 F CB 1.072 40.125 39.000 0.090 0.000 1.360 71 F HN 0.167 8.467 8.300 -0.000 0.000 0.469 72 E N 0.928 121.189 120.200 0.102 0.000 2.191 72 E HA 0.469 4.245 4.350 -0.956 0.000 0.278 72 E C -0.898 175.760 176.600 0.097 0.000 0.972 72 E CA -0.599 55.793 56.400 -0.013 0.000 0.804 72 E CB 2.271 31.994 29.700 0.039 0.000 1.110 72 E HN 0.794 9.154 8.360 -0.000 0.000 0.394 73 E N 1.915 122.108 120.200 -0.011 0.000 2.296 73 E HA 0.359 4.135 4.350 -0.956 0.000 0.224 73 E C -0.885 175.731 176.600 0.027 0.000 0.949 73 E CA -0.886 55.566 56.400 0.085 0.000 0.879 73 E CB 1.166 30.988 29.700 0.204 0.000 1.922 73 E HN 0.227 8.587 8.360 -0.000 0.000 0.437 74 Q N 0.602 120.425 119.800 0.039 0.000 2.394 74 Q HA 0.362 4.128 4.340 -0.956 0.000 0.273 74 Q C -0.805 175.213 176.000 0.031 0.000 1.089 74 Q CA -0.877 54.940 55.803 0.023 0.000 0.812 74 Q CB 2.337 31.089 28.738 0.025 0.000 1.353 74 Q HN 0.724 8.994 8.270 -0.000 0.000 0.438 75 T N -2.313 112.256 114.554 0.024 0.000 2.734 75 T HA 0.008 3.784 4.350 -0.956 0.000 0.314 75 T C 1.159 175.887 174.700 0.046 0.000 1.057 75 T CA -0.424 61.700 62.100 0.040 0.000 1.047 75 T CB 0.615 69.497 68.868 0.025 0.000 0.991 75 T HN 0.408 8.648 8.240 -0.000 0.000 0.540 76 V N 1.282 121.235 119.914 0.065 0.000 2.594 76 V HA -0.112 3.434 4.120 -0.956 0.000 0.253 76 V C 2.011 178.149 176.094 0.073 0.000 1.069 76 V CA 2.476 64.829 62.300 0.088 0.000 1.082 76 V CB -1.006 30.898 31.823 0.136 0.000 0.680 76 V HN 1.045 9.235 8.190 -0.000 0.000 0.469 77 D N -1.071 119.353 120.400 0.040 0.000 2.328 77 D HA 0.189 4.255 4.640 -0.956 0.000 0.221 77 D C 1.383 177.693 176.300 0.016 0.000 1.072 77 D CA 0.858 54.869 54.000 0.018 0.000 0.850 77 D CB 0.204 41.003 40.800 -0.002 0.000 0.922 77 D HN 0.644 9.014 8.370 -0.000 0.000 0.516 78 G N 0.797 109.610 108.800 0.022 0.000 2.157 78 G HA2 -0.272 3.115 3.960 -0.956 0.000 0.239 78 G HA3 -0.272 3.115 3.960 -0.956 0.000 0.239 78 G C 0.077 174.984 174.900 0.011 0.000 0.982 78 G CA -0.392 44.720 45.100 0.018 0.000 0.650 78 G HN 0.409 8.699 8.290 -0.000 0.000 0.527 79 R N 0.854 121.359 120.500 0.007 0.000 2.308 79 R HA 0.439 4.205 4.340 -0.956 0.000 0.305 79 R C -2.552 173.746 176.300 -0.003 0.000 1.053 79 R CA -1.747 54.353 56.100 0.000 0.000 0.957 79 R CB 0.782 31.079 30.300 -0.005 0.000 1.022 79 R HN 0.093 8.363 8.270 -0.000 0.000 0.461 80 P HA -0.014 4.406 4.420 -0.000 0.000 0.268 80 P C -0.629 176.653 177.300 -0.030 0.000 1.204 80 P CA -0.304 62.789 63.100 -0.011 0.000 0.768 80 P CB 0.508 32.204 31.700 -0.006 0.000 0.842 81 C N 1.366 120.635 119.300 -0.051 0.000 3.086 81 C HA 0.641 4.527 4.460 -0.956 0.000 0.311 81 C C -0.612 174.291 174.990 -0.146 0.000 1.260 81 C CA -1.287 57.679 59.018 -0.087 0.000 1.426 81 C CB 1.357 29.045 27.740 -0.087 0.000 1.826 81 C HN 0.514 8.744 8.230 -0.000 0.000 0.474 82 K N 2.118 122.418 120.400 -0.165 0.000 2.227 82 K HA 0.628 4.374 4.320 -0.956 0.000 0.280 82 K C -0.266 176.126 176.600 -0.346 0.000 1.041 82 K CA 0.217 56.364 56.287 -0.234 0.000 0.905 82 K CB 0.829 33.238 32.500 -0.152 0.000 1.068 82 K HN 0.875 9.125 8.250 -0.000 0.000 0.470 83 S N 3.211 118.541 115.700 -0.617 0.000 2.607 83 S HA 0.614 4.510 4.470 -0.956 0.000 0.303 83 S C -1.613 172.625 174.600 -0.603 0.000 1.086 83 S CA -0.829 56.937 58.200 -0.724 0.000 0.995 83 S CB 1.357 63.889 63.200 -1.114 0.000 1.084 83 S HN 0.553 8.863 8.310 -0.000 0.000 0.507 84 L N 2.476 123.452 121.223 -0.412 0.000 2.516 84 L HA 0.633 4.399 4.340 -0.956 0.000 0.267 84 L C -1.572 175.108 176.870 -0.316 0.000 0.957 84 L CA -0.374 54.324 54.840 -0.236 0.000 0.860 84 L CB 1.536 43.487 42.059 -0.181 0.000 1.265 84 L HN 0.452 8.682 8.230 -0.000 0.000 0.403 85 V N 4.227 123.971 119.914 -0.283 0.000 2.427 85 V HA 0.907 4.454 4.120 -0.956 0.000 0.286 85 V C 0.333 176.224 176.094 -0.339 0.000 1.034 85 V CA -0.133 61.888 62.300 -0.466 0.000 0.893 85 V CB 1.079 32.515 31.823 -0.644 0.000 0.982 85 V HN 0.893 9.083 8.190 -0.000 0.000 0.452 86 K N 2.960 123.148 120.400 -0.353 0.000 2.395 86 K HA 0.638 4.384 4.320 -0.956 0.000 0.247 86 K C -1.137 175.320 176.600 -0.239 0.000 0.973 86 K CA -0.795 55.346 56.287 -0.242 0.000 0.828 86 K CB 1.236 33.668 32.500 -0.113 0.000 1.272 86 K HN 0.687 8.937 8.250 -0.000 0.000 0.439 87 W N 1.976 123.275 121.300 -0.001 0.000 2.345 87 W HA 0.258 4.353 4.660 -0.941 0.000 0.308 87 W C 1.481 178.005 176.519 0.008 0.000 1.273 87 W CA 0.005 57.363 57.345 0.022 0.000 1.243 87 W CB 1.319 30.817 29.460 0.062 0.000 1.260 87 W HN 1.058 9.238 8.180 -0.000 0.000 0.509 88 E N 2.177 122.520 120.200 0.238 0.000 2.112 88 E HA -0.076 3.700 4.350 -0.956 0.000 0.190 88 E C 0.637 177.329 176.600 0.154 0.000 0.979 88 E CA 1.286 57.770 56.400 0.140 0.000 0.814 88 E CB 0.359 30.111 29.700 0.088 0.000 0.762 88 E HN 0.405 8.765 8.360 -0.000 0.000 0.460 89 S N -1.762 114.061 115.700 0.205 0.000 2.727 89 S HA 0.106 4.003 4.470 -0.956 0.000 0.278 89 S C 0.636 175.304 174.600 0.114 0.000 1.186 89 S CA -0.457 57.821 58.200 0.130 0.000 0.836 89 S CB 0.895 64.150 63.200 0.092 0.000 1.186 89 S HN 0.162 8.472 8.310 -0.000 0.000 0.499 90 E N 0.861 121.068 120.200 0.012 0.000 2.097 90 E HA -0.206 3.570 4.350 -0.956 0.000 0.196 90 E C 0.377 176.917 176.600 -0.100 0.000 1.000 90 E CA 1.733 58.070 56.400 -0.104 0.000 0.804 90 E CB -0.201 29.455 29.700 -0.073 0.000 0.740 90 E HN 0.573 8.933 8.360 -0.000 0.000 0.454 91 N N 0.086 118.833 118.700 0.078 0.000 2.235 91 N HA 0.084 4.250 4.740 -0.956 0.000 0.231 91 N C -0.837 174.931 175.510 0.430 0.000 1.177 91 N CA 0.036 53.194 53.050 0.179 0.000 0.874 91 N CB 1.206 39.733 38.487 0.068 0.000 1.097 91 N HN -0.007 8.373 8.380 -0.000 0.000 0.518 92 K N 1.875 122.577 120.400 0.504 0.000 2.601 92 K HA 0.322 4.068 4.320 -0.956 0.000 0.249 92 K C -0.976 175.887 176.600 0.439 0.000 0.966 92 K CA -0.439 56.108 56.287 0.433 0.000 0.827 92 K CB 1.399 34.047 32.500 0.248 0.000 1.178 92 K HN 0.008 8.258 8.250 -0.000 0.000 0.437 93 M N 2.279 122.004 119.600 0.208 0.000 2.436 93 M HA 0.580 4.486 4.480 -0.956 0.000 0.331 93 M C -1.398 174.778 176.300 -0.206 0.000 1.135 93 M CA -0.855 54.347 55.300 -0.163 0.000 0.987 93 M CB 1.932 34.168 32.600 -0.606 0.000 1.687 93 M HN 0.131 8.421 8.290 -0.000 0.000 0.445 94 V N 2.569 122.294 119.914 -0.315 0.000 2.604 94 V HA 0.529 4.075 4.120 -0.956 0.000 0.305 94 V C -1.036 174.681 176.094 -0.629 0.000 1.043 94 V CA -0.658 61.417 62.300 -0.376 0.000 0.888 94 V CB 1.859 33.558 31.823 -0.206 0.000 0.995 94 V HN 1.084 9.274 8.190 -0.000 0.000 0.429 95 C N 5.296 124.058 119.300 -0.896 0.000 2.340 95 C HA 0.670 4.557 4.460 -0.956 0.000 0.323 95 C C 0.032 174.603 174.990 -0.697 0.000 1.260 95 C CA -0.561 57.808 59.018 -1.082 0.000 1.464 95 C CB 0.261 26.677 27.740 -2.206 0.000 2.156 95 C HN 1.060 9.290 8.230 -0.000 0.000 0.476 96 E N 5.224 125.140 120.200 -0.473 0.000 2.216 96 E HA 0.510 4.286 4.350 -0.956 0.000 0.279 96 E C -1.055 175.358 176.600 -0.311 0.000 0.997 96 E CA -0.408 55.801 56.400 -0.318 0.000 0.817 96 E CB 1.095 30.659 29.700 -0.226 0.000 1.096 96 E HN 0.762 9.122 8.360 -0.000 0.000 0.393 97 Q N 1.028 120.690 119.800 -0.230 0.000 2.337 97 Q HA 0.523 4.289 4.340 -0.956 0.000 0.266 97 Q C -0.835 175.082 176.000 -0.139 0.000 1.023 97 Q CA -0.840 54.849 55.803 -0.191 0.000 0.829 97 Q CB 2.033 30.698 28.738 -0.123 0.000 1.306 97 Q HN 0.649 8.919 8.270 -0.000 0.000 0.449 98 K N 2.712 123.030 120.400 -0.137 0.000 2.463 98 K HA 0.433 4.179 4.320 -0.956 0.000 0.255 98 K C -0.712 175.837 176.600 -0.085 0.000 0.942 98 K CA -0.612 55.615 56.287 -0.101 0.000 0.814 98 K CB 0.785 33.224 32.500 -0.100 0.000 1.122 98 K HN 0.621 8.871 8.250 -0.000 0.000 0.425 99 L N 2.803 123.989 121.223 -0.062 0.000 2.485 99 L HA 0.129 3.895 4.340 -0.956 0.000 0.275 99 L C 1.663 178.504 176.870 -0.047 0.000 1.207 99 L CA -0.209 54.601 54.840 -0.049 0.000 0.855 99 L CB 0.539 42.577 42.059 -0.036 0.000 1.114 99 L HN 0.756 8.986 8.230 -0.000 0.000 0.485 100 L N 2.320 123.519 121.223 -0.041 0.000 2.156 100 L HA -0.047 3.719 4.340 -0.956 0.000 0.208 100 L C 1.116 177.971 176.870 -0.025 0.000 1.095 100 L CA 0.963 55.783 54.840 -0.034 0.000 0.770 100 L CB -0.619 41.423 42.059 -0.028 0.000 0.914 100 L HN 0.707 8.937 8.230 -0.000 0.000 0.439 101 K N 0.640 121.026 120.400 -0.022 0.000 2.426 101 K HA 0.608 4.354 4.320 -0.956 0.000 0.254 101 K C 0.209 176.798 176.600 -0.018 0.000 0.936 101 K CA -0.007 56.269 56.287 -0.017 0.000 0.801 101 K CB 1.099 33.591 32.500 -0.013 0.000 1.139 101 K HN 0.286 8.536 8.250 -0.000 0.000 0.424 102 G N 0.920 109.709 108.800 -0.017 0.000 2.632 102 G HA2 -0.103 3.283 3.960 -0.956 0.000 0.224 102 G HA3 -0.103 3.283 3.960 -0.956 0.000 0.224 102 G C -0.426 174.462 174.900 -0.019 0.000 1.341 102 G CA 0.109 45.199 45.100 -0.017 0.000 0.880 102 G HN 1.010 9.300 8.290 -0.000 0.000 0.566 103 E N -0.961 119.228 120.200 -0.018 0.000 2.433 103 E HA 0.689 4.465 4.350 -0.956 0.000 0.273 103 E C 0.160 176.749 176.600 -0.018 0.000 0.950 103 E CA -0.497 55.891 56.400 -0.020 0.000 0.796 103 E CB 2.144 31.833 29.700 -0.018 0.000 1.330 103 E HN 1.608 9.968 8.360 -0.000 0.000 0.455 104 G N 0.722 109.511 108.800 -0.019 0.000 2.441 104 G HA2 0.395 3.782 3.960 -0.956 0.000 0.294 104 G HA3 0.395 3.782 3.960 -0.956 0.000 0.294 104 G C -2.901 171.988 174.900 -0.018 0.000 1.393 104 G CA -0.871 44.219 45.100 -0.017 0.000 0.796 104 G HN 0.304 8.594 8.290 -0.000 0.000 0.494 105 P HA 0.228 4.648 4.420 -0.000 0.000 0.267 105 P C -0.272 177.018 177.300 -0.017 0.000 1.200 105 P CA -0.095 62.996 63.100 -0.015 0.000 0.772 105 P CB 0.563 32.256 31.700 -0.011 0.000 0.855 106 K N 1.781 122.169 120.400 -0.019 0.000 2.379 106 K HA 0.263 4.009 4.320 -0.956 0.000 0.284 106 K C -0.273 176.315 176.600 -0.020 0.000 1.044 106 K CA -0.152 56.119 56.287 -0.026 0.000 0.974 106 K CB 0.069 32.551 32.500 -0.030 0.000 0.962 106 K HN 0.597 8.847 8.250 -0.000 0.000 0.474 107 T N 0.338 114.878 114.554 -0.023 0.000 2.887 107 T HA 0.625 4.402 4.350 -0.956 0.000 0.288 107 T C -0.485 174.198 174.700 -0.027 0.000 1.021 107 T CA -0.820 61.278 62.100 -0.004 0.000 1.000 107 T CB 1.635 70.513 68.868 0.018 0.000 1.034 107 T HN 0.600 8.840 8.240 -0.000 0.000 0.467 108 S N 0.980 116.680 115.700 -0.001 0.000 2.656 108 S HA 0.856 4.753 4.470 -0.956 0.000 0.273 108 S C -1.691 172.959 174.600 0.084 0.000 1.168 108 S CA -1.145 57.019 58.200 -0.061 0.000 0.817 108 S CB 1.573 64.709 63.200 -0.107 0.000 1.146 108 S HN 1.333 9.643 8.310 -0.000 0.000 0.475 109 W N 0.144 121.393 121.300 -0.084 0.000 3.137 109 W HA 0.686 5.298 4.660 -0.080 0.000 0.324 109 W C -1.659 174.802 176.519 -0.097 0.000 1.253 109 W CA -0.508 56.791 57.345 -0.077 0.000 1.183 109 W CB 0.771 30.181 29.460 -0.083 0.000 1.424 109 W HN 1.113 9.293 8.180 -0.000 0.000 0.566 110 T N 0.029 114.807 114.554 0.372 0.000 2.909 110 T HA 0.752 4.528 4.350 -0.956 0.000 0.299 110 T C -1.084 173.814 174.700 0.330 0.000 1.073 110 T CA -0.973 61.272 62.100 0.242 0.000 0.999 110 T CB 2.859 71.787 68.868 0.100 0.000 1.098 110 T HN 0.599 8.839 8.240 -0.000 0.000 0.477 111 R N 1.370 122.031 120.500 0.267 0.000 2.575 111 R HA 0.606 4.372 4.340 -0.956 0.000 0.293 111 R C -0.909 175.567 176.300 0.294 0.000 0.983 111 R CA -0.782 55.438 56.100 0.199 0.000 0.887 111 R CB 2.187 32.514 30.300 0.045 0.000 1.184 111 R HN 0.953 9.223 8.270 -0.000 0.000 0.445 112 E N 3.889 124.288 120.200 0.332 0.000 2.390 112 E HA 0.382 4.159 4.350 -0.956 0.000 0.277 112 E C -1.246 175.475 176.600 0.202 0.000 0.939 112 E CA -0.892 55.726 56.400 0.363 0.000 0.769 112 E CB 1.835 31.670 29.700 0.226 0.000 1.251 112 E HN 0.255 8.615 8.360 -0.000 0.000 0.450 113 L N 2.316 123.569 121.223 0.050 0.000 2.309 113 L HA 0.427 4.193 4.340 -0.956 0.000 0.282 113 L C 0.455 177.316 176.870 -0.016 0.000 1.036 113 L CA -0.757 54.008 54.840 -0.126 0.000 0.806 113 L CB 1.815 43.640 42.059 -0.390 0.000 1.220 113 L HN 0.832 9.062 8.230 -0.000 0.000 0.429 114 T N -1.583 112.980 114.554 0.015 0.000 2.927 114 T HA 0.129 3.905 4.350 -0.956 0.000 0.281 114 T C 0.834 175.548 174.700 0.024 0.000 0.998 114 T CA -0.625 61.494 62.100 0.031 0.000 1.019 114 T CB 1.431 70.327 68.868 0.047 0.000 1.061 114 T HN 0.530 8.770 8.240 -0.000 0.000 0.518 115 N N 0.437 119.150 118.700 0.022 0.000 2.149 115 N HA -0.121 4.045 4.740 -0.956 0.000 0.188 115 N C 1.032 176.557 175.510 0.026 0.000 1.019 115 N CA 1.309 54.370 53.050 0.017 0.000 0.857 115 N CB -0.505 37.991 38.487 0.014 0.000 0.997 115 N HN 0.632 9.012 8.380 -0.000 0.000 0.426 116 D N -0.909 119.512 120.400 0.035 0.000 2.378 116 D HA 0.126 4.192 4.640 -0.956 0.000 0.227 116 D C 0.962 177.300 176.300 0.063 0.000 1.012 116 D CA 0.900 54.925 54.000 0.041 0.000 0.905 116 D CB -0.476 40.349 40.800 0.042 0.000 0.895 116 D HN 0.421 8.791 8.370 -0.000 0.000 0.532 117 G N 0.964 109.812 108.800 0.080 0.000 2.136 117 G HA2 -0.297 3.090 3.960 -0.956 0.000 0.242 117 G HA3 -0.297 3.090 3.960 -0.956 0.000 0.242 117 G C -0.053 175.000 174.900 0.255 0.000 0.989 117 G CA -0.166 45.017 45.100 0.138 0.000 0.682 117 G HN 0.361 8.651 8.290 -0.000 0.000 0.522 118 E N -0.756 119.559 120.200 0.191 0.000 2.313 118 E HA 0.609 4.385 4.350 -0.956 0.000 0.272 118 E C 0.010 176.698 176.600 0.146 0.000 1.038 118 E CA -0.826 55.709 56.400 0.225 0.000 0.863 118 E CB 1.720 31.502 29.700 0.135 0.000 1.060 118 E HN 0.263 8.623 8.360 -0.000 0.000 0.402 119 L N 3.873 125.147 121.223 0.085 0.000 2.272 119 L HA 0.418 4.185 4.340 -0.956 0.000 0.289 119 L C -1.335 175.589 176.870 0.089 0.000 1.032 119 L CA -0.095 54.666 54.840 -0.131 0.000 0.810 119 L CB 0.629 42.263 42.059 -0.708 0.000 1.205 119 L HN 0.490 8.720 8.230 -0.000 0.000 0.422 120 I N 6.221 126.848 120.570 0.094 0.000 2.330 120 I HA 0.288 3.885 4.170 -0.956 0.000 0.289 120 I C -0.769 175.424 176.117 0.128 0.000 1.001 120 I CA -0.678 60.690 61.300 0.113 0.000 1.193 120 I CB 1.549 39.602 38.000 0.088 0.000 1.345 120 I HN 0.491 8.701 8.210 -0.000 0.000 0.461 121 L N 7.791 129.103 121.223 0.149 0.000 2.272 121 L HA 0.546 4.312 4.340 -0.956 0.000 0.289 121 L C 0.215 177.146 176.870 0.103 0.000 1.032 121 L CA 0.259 55.171 54.840 0.120 0.000 0.810 121 L CB 1.408 43.547 42.059 0.134 0.000 1.205 121 L HN 0.684 8.914 8.230 -0.000 0.000 0.422 122 T N 3.276 117.902 114.554 0.120 0.000 2.823 122 T HA 0.722 4.499 4.350 -0.956 0.000 0.279 122 T C -0.274 174.512 174.700 0.144 0.000 0.998 122 T CA -0.736 61.429 62.100 0.109 0.000 0.994 122 T CB 1.011 69.934 68.868 0.092 0.000 0.960 122 T HN 0.614 8.854 8.240 -0.000 0.000 0.448 123 M N 2.604 122.279 119.600 0.125 0.000 2.395 123 M HA 0.479 4.385 4.480 -0.956 0.000 0.307 123 M C -0.726 175.640 176.300 0.110 0.000 1.091 123 M CA -0.631 54.756 55.300 0.146 0.000 0.919 123 M CB 2.817 35.502 32.600 0.142 0.000 1.662 123 M HN 0.699 8.989 8.290 -0.000 0.000 0.440 124 T N 1.654 116.265 114.554 0.094 0.000 2.893 124 T HA 0.827 4.603 4.350 -0.956 0.000 0.291 124 T C -1.152 173.577 174.700 0.047 0.000 1.028 124 T CA -0.765 61.370 62.100 0.059 0.000 0.995 124 T CB 1.945 70.835 68.868 0.037 0.000 1.051 124 T HN 0.715 8.955 8.240 -0.000 0.000 0.470 125 A N 2.624 125.464 122.820 0.032 0.000 2.446 125 A HA 0.660 4.406 4.320 -0.956 0.000 0.282 125 A C 0.161 177.749 177.584 0.007 0.000 1.102 125 A CA -0.601 51.446 52.037 0.017 0.000 0.737 125 A CB 0.402 19.412 19.000 0.017 0.000 1.212 125 A HN 0.803 8.953 8.150 -0.000 0.000 0.434 126 D N 1.329 121.729 120.400 -0.000 0.000 4.049 126 D HA -0.255 3.812 4.640 -0.956 0.000 0.154 126 D C 0.549 176.848 176.300 -0.001 0.000 0.764 126 D CA 2.532 56.530 54.000 -0.004 0.000 1.058 126 D CB -0.478 40.319 40.800 -0.006 0.000 0.472 126 D HN 0.792 9.162 8.370 -0.000 0.000 0.449 127 D N 0.888 121.288 120.400 0.000 0.000 2.363 127 D HA 0.159 4.225 4.640 -0.956 0.000 0.214 127 D C 0.367 176.672 176.300 0.008 0.000 1.093 127 D CA -0.059 53.943 54.000 0.003 0.000 0.837 127 D CB -0.083 40.717 40.800 0.001 0.000 0.948 127 D HN 0.182 8.552 8.370 -0.000 0.000 0.507 128 V N 0.951 120.871 119.914 0.011 0.000 2.465 128 V HA 0.334 3.881 4.120 -0.956 0.000 0.279 128 V C 0.070 176.181 176.094 0.029 0.000 1.045 128 V CA -0.720 61.590 62.300 0.017 0.000 0.938 128 V CB 1.915 33.745 31.823 0.012 0.000 0.986 128 V HN -0.034 8.156 8.190 -0.000 0.000 0.467 129 V N 4.360 124.295 119.914 0.035 0.000 2.487 129 V HA 0.395 3.941 4.120 -0.956 0.000 0.298 129 V C -0.260 175.869 176.094 0.058 0.000 1.028 129 V CA -0.555 61.773 62.300 0.046 0.000 0.860 129 V CB 1.759 33.605 31.823 0.038 0.000 0.991 129 V HN 1.019 9.209 8.190 -0.000 0.000 0.427 130 C N 4.461 123.809 119.300 0.080 0.000 2.351 130 C HA 0.824 4.710 4.460 -0.956 0.000 0.326 130 C C 0.359 175.393 174.990 0.073 0.000 1.272 130 C CA 0.099 59.176 59.018 0.098 0.000 1.650 130 C CB 0.621 28.464 27.740 0.171 0.000 2.257 130 C HN 0.954 9.184 8.230 -0.000 0.000 0.505 131 T N 5.756 120.338 114.554 0.047 0.000 2.807 131 T HA 0.491 4.267 4.350 -0.956 0.000 0.279 131 T C -0.904 173.781 174.700 -0.025 0.000 0.993 131 T CA -0.458 61.656 62.100 0.023 0.000 0.970 131 T CB 1.074 69.955 68.868 0.021 0.000 0.950 131 T HN 0.736 8.976 8.240 -0.000 0.000 0.441 132 K N 1.997 122.369 120.400 -0.047 0.000 2.378 132 K HA 0.732 4.478 4.320 -0.956 0.000 0.252 132 K C -1.314 175.160 176.600 -0.210 0.000 0.931 132 K CA -0.864 55.307 56.287 -0.194 0.000 0.794 132 K CB 2.532 34.892 32.500 -0.234 0.000 1.181 132 K HN 0.282 8.532 8.250 -0.000 0.000 0.425 133 V N 3.619 123.312 119.914 -0.368 0.000 2.604 133 V HA 0.550 4.097 4.120 -0.956 0.000 0.305 133 V C -0.989 174.876 176.094 -0.382 0.000 1.043 133 V CA -0.829 61.352 62.300 -0.198 0.000 0.888 133 V CB 0.944 32.721 31.823 -0.077 0.000 0.995 133 V HN 0.570 8.760 8.190 -0.000 0.000 0.429 134 F N 2.897 122.886 119.950 0.065 0.000 2.579 134 F HA 0.859 4.803 4.527 -0.972 0.000 0.324 134 F C 0.110 176.116 175.800 0.343 0.000 1.058 134 F CA -0.935 57.174 58.000 0.182 0.000 0.944 134 F CB 2.170 41.286 39.000 0.193 0.000 1.245 134 F HN 0.434 8.734 8.300 -0.000 0.000 0.477 135 V N -1.017 119.227 119.914 0.550 0.000 3.102 135 V HA 0.673 4.219 4.120 -0.956 0.000 0.312 135 V C -0.469 175.740 176.094 0.192 0.000 1.135 135 V CA -1.408 61.147 62.300 0.424 0.000 1.022 135 V CB 1.909 33.843 31.823 0.185 0.000 1.056 135 V HN 0.744 8.934 8.190 -0.000 0.000 0.436 136 R N 1.059 121.394 120.500 -0.275 0.000 2.594 136 R HA 0.380 4.146 4.340 -0.956 0.000 0.272 136 R C 0.121 176.269 176.300 -0.252 0.000 1.074 136 R CA -0.192 55.545 56.100 -0.605 0.000 1.105 136 R CB 0.752 30.623 30.300 -0.715 0.000 1.008 136 R HN 0.825 9.095 8.270 -0.000 0.000 0.472 137 E N 0.000 120.060 120.200 -0.233 0.000 2.725 137 E HA 0.000 3.776 4.350 -0.956 0.000 0.291 137 E CA 0.000 56.324 56.400 -0.126 0.000 0.976 137 E CB 0.000 29.654 29.700 -0.077 0.000 0.812 137 E HN 0.000 8.360 8.360 -0.000 0.000 0.440