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 1lud_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAFLWAQDRD GLIGKDGHLP WHLPDDLHYF RAQTVGKIMV VGRRTYESFP DATA SEQUENCE KRPLPERTNV VLTHQEDYQA QGAVVVHDVA AVFAYAKQHP DQELVIAGGA DATA SEQUENCE QIFTAFKDDV DTLLVTRLAG SFEGDTKMIP LNWDDFTKVS SRTVEDTNPA DATA SEQUENCE LTHTYEVWQK KA 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 T HA 0.000 4.453 4.350 0.172 0.000 0.228 1 T C 0.000 174.893 174.700 0.321 0.000 1.109 1 T CA 0.000 62.273 62.100 0.288 0.000 1.349 1 T CB 0.000 69.163 68.868 0.492 0.000 0.612 2 A N 4.505 127.495 122.820 0.282 0.000 2.469 2 A HA 0.897 5.638 4.320 0.398 -0.183 0.299 2 A C -2.891 174.986 177.584 0.489 0.000 1.098 2 A CA -1.909 50.346 52.037 0.364 0.000 0.737 2 A CB 3.713 22.861 19.000 0.246 0.000 1.312 2 A HN 0.908 9.071 8.150 0.175 0.093 0.414 3 F N -0.729 119.352 119.950 0.219 0.000 2.436 3 F HA 0.676 5.426 4.527 0.372 0.000 0.340 3 F C -1.808 174.287 175.800 0.492 0.000 1.113 3 F CA -1.392 56.821 58.000 0.355 0.000 1.022 3 F CB 3.056 42.211 39.000 0.258 0.000 1.128 3 F HN 1.042 9.592 8.300 0.607 0.114 0.466 4 L N 5.341 126.959 121.223 0.658 0.000 2.442 4 L HA 0.643 5.430 4.340 0.434 -0.186 0.261 4 L C -2.433 174.864 176.870 0.712 0.000 1.000 4 L CA -0.639 54.545 54.840 0.574 0.000 0.882 4 L CB 2.126 44.459 42.059 0.457 0.000 1.207 4 L HN -0.151 8.453 8.230 0.623 0.000 0.443 5 W N 2.580 124.045 121.300 0.275 0.000 3.060 5 W HA 0.589 5.422 4.660 0.288 0.000 0.346 5 W C -3.174 173.483 176.519 0.230 0.000 1.194 5 W CA -1.784 55.697 57.345 0.227 0.000 1.105 5 W CB 2.217 31.669 29.460 -0.013 0.000 1.487 5 W HN 0.389 8.650 8.180 0.135 0.000 0.592 6 A N -0.252 122.729 122.820 0.268 0.000 2.393 6 A HA 0.234 4.560 4.320 -0.145 -0.093 0.306 6 A C -2.317 175.475 177.584 0.347 0.000 1.050 6 A CA -1.022 51.089 52.037 0.124 0.000 0.724 6 A CB 2.264 21.390 19.000 0.210 0.000 1.248 6 A HN -0.003 8.454 8.150 0.513 0.000 0.424 7 Q N 0.666 120.525 119.800 0.097 0.000 2.416 7 Q HA 1.047 5.864 4.340 0.453 -0.205 0.281 7 Q C -1.039 174.829 176.000 -0.219 0.000 1.067 7 Q CA -2.391 53.511 55.803 0.165 0.000 0.809 7 Q CB 4.336 33.287 28.738 0.355 0.000 1.418 7 Q HN 0.793 8.883 8.270 -0.106 0.116 0.411 8 D N 0.650 120.909 120.400 -0.236 0.000 2.425 8 D HA 0.094 4.579 4.640 -0.378 -0.072 0.274 8 D C 1.048 177.307 176.300 -0.069 0.000 1.242 8 D CA -0.665 53.204 54.000 -0.217 0.000 1.060 8 D CB 1.095 41.934 40.800 0.066 0.000 1.112 8 D HN -0.197 8.175 8.370 0.005 0.000 0.561 9 R N -3.121 117.349 120.500 -0.051 0.000 2.091 9 R HA -0.321 3.977 4.340 -0.070 0.000 0.238 9 R C 1.690 177.986 176.300 -0.008 0.000 1.136 9 R CA 2.645 58.716 56.100 -0.047 0.000 0.959 9 R CB -0.609 29.657 30.300 -0.056 0.000 0.856 9 R HN -0.460 7.780 8.270 -0.050 0.000 0.437 10 D N -3.014 117.405 120.400 0.032 0.000 2.183 10 D HA -0.036 4.623 4.640 0.032 0.000 0.203 10 D C 0.968 177.318 176.300 0.084 0.000 0.969 10 D CA 1.423 55.456 54.000 0.055 0.000 0.842 10 D CB 0.784 41.630 40.800 0.077 0.000 0.957 10 D HN -0.288 8.256 8.370 0.044 -0.147 0.484 11 G N -0.829 108.042 108.800 0.120 0.000 2.245 11 G HA2 -0.289 3.891 3.960 0.189 0.000 0.130 11 G HA3 -0.289 3.764 3.960 0.155 0.000 0.130 11 G C -1.787 173.253 174.900 0.233 0.000 1.040 11 G CA -0.301 44.904 45.100 0.174 0.000 0.713 11 G HN 0.220 8.833 8.290 0.117 -0.253 0.488 12 L N -0.584 120.818 121.223 0.297 0.000 2.439 12 L HA 0.172 4.660 4.340 0.248 0.000 0.259 12 L C -1.636 175.526 176.870 0.486 0.000 1.129 12 L CA -0.390 54.664 54.840 0.357 0.000 0.803 12 L CB 1.784 44.112 42.059 0.449 0.000 1.161 12 L HN -0.936 7.795 8.230 0.283 -0.330 0.462 13 I N -6.403 114.350 120.570 0.305 0.000 3.620 13 I HA 0.814 5.473 4.170 0.513 -0.181 0.255 13 I C -0.080 175.954 176.117 -0.138 0.000 1.124 13 I CA -0.617 60.837 61.300 0.257 0.000 1.526 13 I CB 2.296 40.443 38.000 0.245 0.000 1.681 13 I HN -0.490 7.829 8.210 0.182 0.000 0.420 14 G N -2.040 106.668 108.800 -0.153 0.000 2.746 14 G HA2 0.180 3.841 3.960 -0.498 0.000 0.297 14 G HA3 0.180 3.964 3.960 -0.292 0.000 0.297 14 G C -2.903 171.854 174.900 -0.238 0.000 1.426 14 G CA -0.098 44.816 45.100 -0.311 0.000 0.989 14 G HN -0.784 7.478 8.290 -0.048 0.000 0.520 15 K N 2.369 122.585 120.400 -0.307 0.000 2.376 15 K HA 0.212 4.428 4.320 -0.172 0.000 0.257 15 K C -1.073 175.279 176.600 -0.414 0.000 0.939 15 K CA -1.376 54.761 56.287 -0.250 0.000 0.809 15 K CB 2.341 34.749 32.500 -0.153 0.000 1.121 15 K HN -0.243 7.773 8.250 -0.390 0.000 0.425 16 D N 3.927 124.150 120.400 -0.295 0.000 2.737 16 D HA -0.293 4.235 4.640 -0.186 0.000 0.238 16 D C 0.500 176.530 176.300 -0.450 0.000 1.157 16 D CA 1.231 55.045 54.000 -0.310 0.000 0.694 16 D CB -0.364 40.283 40.800 -0.255 0.000 1.021 16 D HN 0.368 8.621 8.370 -0.194 0.000 0.420 17 G N -2.557 106.045 108.800 -0.331 0.000 5.306 17 G HA2 -0.499 3.344 3.960 -0.195 0.000 0.318 17 G HA3 -0.499 3.348 3.960 -0.188 0.000 0.318 17 G C -0.531 174.167 174.900 -0.337 0.000 1.413 17 G CA 0.659 45.600 45.100 -0.265 0.000 0.981 17 G HN 0.301 8.437 8.290 -0.257 0.000 0.788 18 H N 2.263 121.235 119.070 -0.164 0.000 2.848 18 H HA -0.075 4.344 4.556 -0.228 0.000 0.341 18 H C 1.012 176.170 175.328 -0.283 0.000 1.060 18 H CA -1.075 54.848 56.048 -0.208 0.000 1.444 18 H CB -0.112 29.554 29.762 -0.161 0.000 1.446 18 H HN -0.374 7.617 8.280 -0.437 0.026 0.583 19 L N 3.463 124.519 121.223 -0.278 0.000 2.489 19 L HA -0.142 3.818 4.340 -0.633 0.000 0.285 19 L C -0.218 176.381 176.870 -0.452 0.000 1.259 19 L CA 0.298 54.804 54.840 -0.557 0.000 0.828 19 L CB -0.036 41.578 42.059 -0.742 0.000 1.094 19 L HN 0.387 8.469 8.230 -0.247 0.000 0.524 20 P HA 0.061 4.417 4.420 -0.106 0.000 0.222 20 P C -1.828 175.244 177.300 -0.381 0.000 1.157 20 P CA 0.818 63.687 63.100 -0.384 0.000 0.816 20 P CB 0.596 32.133 31.700 -0.272 0.000 0.813 21 W N -2.792 118.200 121.300 -0.514 0.000 2.632 21 W HA 0.263 4.708 4.660 -0.358 0.000 0.328 21 W C -1.364 175.022 176.519 -0.221 0.000 1.044 21 W CA -2.527 54.462 57.345 -0.593 0.000 1.225 21 W CB 0.983 29.632 29.460 -1.353 0.000 1.396 21 W HN -0.782 6.307 8.180 -1.819 0.000 0.499 22 H N 6.023 125.117 119.070 0.040 0.000 2.872 22 H HA -0.001 4.524 4.556 -0.050 0.000 0.273 22 H C -1.385 174.002 175.328 0.098 0.000 1.205 22 H CA -0.322 55.739 56.048 0.023 0.000 1.342 22 H CB 0.420 30.188 29.762 0.009 0.000 1.469 22 H HN 0.170 8.607 8.280 0.261 0.000 0.487 23 L N 8.891 130.040 121.223 -0.123 0.000 2.324 23 L HA 0.491 4.768 4.340 -0.104 0.000 0.274 23 L C -2.004 174.725 176.870 -0.234 0.000 1.012 23 L CA -3.606 51.155 54.840 -0.132 0.000 0.859 23 L CB 2.660 44.662 42.059 -0.095 0.000 1.224 23 L HN -0.066 8.122 8.230 -0.070 0.000 0.429 24 P HA -0.154 4.081 4.420 -0.308 0.000 0.217 24 P C 0.855 178.115 177.300 -0.066 0.000 1.151 24 P CA 2.301 65.278 63.100 -0.204 0.000 0.828 24 P CB 0.291 31.944 31.700 -0.079 0.000 0.788 25 D N -5.454 115.000 120.400 0.090 0.000 2.264 25 D HA -0.300 4.592 4.640 0.419 0.000 0.208 25 D C 1.322 177.798 176.300 0.292 0.000 0.966 25 D CA 3.372 57.543 54.000 0.286 0.000 0.864 25 D CB -0.181 40.842 40.800 0.372 0.000 0.933 25 D HN 0.306 8.712 8.370 0.061 0.000 0.499 26 D N -0.451 120.008 120.400 0.098 0.000 2.137 26 D HA -0.160 4.687 4.640 0.346 0.000 0.202 26 D C 1.839 178.277 176.300 0.230 0.000 0.970 26 D CA 2.578 56.676 54.000 0.164 0.000 0.837 26 D CB 0.140 40.932 40.800 -0.014 0.000 0.981 26 D HN -0.870 7.337 8.370 -0.025 0.147 0.475 27 L N -0.619 120.634 121.223 0.050 0.000 2.013 27 L HA -0.527 3.906 4.340 0.155 0.000 0.212 27 L C 2.236 179.176 176.870 0.118 0.000 1.073 27 L CA 3.707 58.572 54.840 0.042 0.000 0.753 27 L CB -0.407 41.554 42.059 -0.163 0.000 0.890 27 L HN -0.700 7.499 8.230 -0.052 0.000 0.432 28 H N -2.513 116.674 119.070 0.195 0.000 2.387 28 H HA -0.360 4.264 4.556 0.115 0.000 0.299 28 H C 2.393 177.810 175.328 0.148 0.000 1.099 28 H CA 3.406 59.543 56.048 0.148 0.000 1.315 28 H CB -0.415 29.421 29.762 0.123 0.000 1.380 28 H HN -0.645 7.480 8.280 -0.259 0.000 0.513 29 Y N 0.831 121.252 120.300 0.202 0.000 2.224 29 Y HA -0.435 4.081 4.550 -0.057 0.000 0.289 29 Y C 1.815 177.808 175.900 0.154 0.000 1.146 29 Y CA 3.225 61.368 58.100 0.073 0.000 1.182 29 Y CB -0.207 38.307 38.460 0.090 0.000 0.983 29 Y HN -0.665 7.786 8.280 0.463 0.107 0.524 30 F N 0.518 120.562 119.950 0.158 0.000 2.113 30 F HA -0.492 4.093 4.527 0.097 0.000 0.297 30 F C 1.357 177.174 175.800 0.028 0.000 1.103 30 F CA 3.235 61.299 58.000 0.106 0.000 1.248 30 F CB 0.171 39.278 39.000 0.178 0.000 0.999 30 F HN 0.090 8.582 8.300 0.510 0.114 0.475 31 R N -0.180 120.315 120.500 -0.007 0.000 2.075 31 R HA -0.405 3.778 4.340 -0.262 0.000 0.230 31 R C 2.745 178.943 176.300 -0.170 0.000 1.140 31 R CA 3.198 59.225 56.100 -0.121 0.000 0.928 31 R CB 0.045 30.381 30.300 0.060 0.000 0.834 31 R HN 0.166 8.566 8.270 0.217 0.000 0.429 32 A N -1.531 121.224 122.820 -0.108 0.000 1.958 32 A HA -0.269 3.986 4.320 -0.108 0.000 0.221 32 A C 2.720 180.157 177.584 -0.246 0.000 1.178 32 A CA 2.957 54.903 52.037 -0.151 0.000 0.642 32 A CB -1.048 17.869 19.000 -0.138 0.000 0.816 32 A HN 0.168 8.306 8.150 -0.018 0.000 0.453 33 Q N -5.217 114.362 119.800 -0.368 0.000 2.369 33 Q HA -0.137 3.998 4.340 -0.341 0.000 0.206 33 Q C 0.746 176.581 176.000 -0.274 0.000 0.963 33 Q CA 1.875 57.451 55.803 -0.378 0.000 0.894 33 Q CB 0.581 29.018 28.738 -0.501 0.000 0.965 33 Q HN -0.269 7.753 8.270 -0.392 0.012 0.475 34 T N -4.556 109.805 114.554 -0.322 0.000 3.293 34 T HA 0.162 4.386 4.350 -0.210 0.000 0.276 34 T C -0.766 173.814 174.700 -0.201 0.000 1.003 34 T CA -1.551 60.377 62.100 -0.287 0.000 0.916 34 T CB -0.450 68.137 68.868 -0.468 0.000 1.134 34 T HN 0.028 7.872 8.240 -0.357 0.181 0.530 35 V N -1.271 118.550 119.914 -0.154 0.000 2.427 35 V HA 0.015 4.075 4.120 -0.099 0.000 0.268 35 V C 0.101 176.153 176.094 -0.069 0.000 1.046 35 V CA 0.248 62.487 62.300 -0.100 0.000 0.970 35 V CB -0.657 31.117 31.823 -0.082 0.000 1.001 35 V HN -0.942 7.087 8.190 -0.163 0.063 0.476 36 G N 4.612 113.381 108.800 -0.052 0.000 2.148 36 G HA2 -0.403 3.552 3.960 -0.009 0.000 0.254 36 G HA3 -0.403 3.548 3.960 -0.016 0.000 0.254 36 G C -1.134 173.754 174.900 -0.020 0.000 0.981 36 G CA 0.450 45.536 45.100 -0.023 0.000 0.670 36 G HN 0.345 8.600 8.290 -0.058 0.000 0.528 37 K N -1.676 118.695 120.400 -0.049 0.000 2.350 37 K HA 0.353 4.663 4.320 -0.016 0.000 0.241 37 K C -1.414 175.147 176.600 -0.064 0.000 0.994 37 K CA -2.129 54.131 56.287 -0.044 0.000 0.839 37 K CB 3.300 35.766 32.500 -0.057 0.000 1.244 37 K HN -0.937 7.220 8.250 -0.075 0.047 0.443 38 I N 0.563 121.098 120.570 -0.058 0.000 2.452 38 I HA -0.141 3.975 4.170 -0.091 0.000 0.287 38 I C -0.986 175.061 176.117 -0.117 0.000 1.079 38 I CA 0.454 61.702 61.300 -0.086 0.000 1.387 38 I CB 0.465 38.424 38.000 -0.068 0.000 1.404 38 I HN -0.171 8.017 8.210 -0.037 0.000 0.522 39 M N 9.145 128.667 119.600 -0.131 0.000 2.061 39 M HA 0.295 4.821 4.480 -0.111 -0.112 0.346 39 M C -1.757 174.460 176.300 -0.139 0.000 1.112 39 M CA -0.882 54.346 55.300 -0.120 0.000 1.021 39 M CB 1.830 34.362 32.600 -0.112 0.000 1.530 39 M HN 0.397 8.505 8.290 -0.129 0.105 0.437 40 V N 8.551 128.349 119.914 -0.195 0.000 2.385 40 V HA 0.229 4.336 4.120 -0.252 -0.139 0.269 40 V C -1.177 174.784 176.094 -0.222 0.000 1.043 40 V CA -1.399 60.731 62.300 -0.283 0.000 0.906 40 V CB -0.639 30.868 31.823 -0.526 0.000 0.995 40 V HN 0.956 9.026 8.190 -0.200 0.000 0.467 41 V N 3.328 123.154 119.914 -0.146 0.000 2.531 41 V HA 0.908 5.215 4.120 -0.105 -0.250 0.301 41 V C -0.182 175.865 176.094 -0.078 0.000 1.034 41 V CA -3.075 59.193 62.300 -0.054 0.000 0.865 41 V CB 2.479 34.379 31.823 0.127 0.000 0.995 41 V HN 0.477 8.571 8.190 -0.160 0.000 0.424 42 G N 3.564 112.304 108.800 -0.100 0.000 2.594 42 G HA2 0.066 3.962 3.960 -0.108 0.000 0.243 42 G HA3 0.066 3.975 3.960 -0.086 0.000 0.243 42 G C -0.484 174.407 174.900 -0.014 0.000 1.229 42 G CA -0.606 44.444 45.100 -0.082 0.000 0.843 42 G HN 0.571 8.652 8.290 -0.148 0.120 0.578 43 R N 2.791 123.264 120.500 -0.046 0.000 2.226 43 R HA -0.409 3.951 4.340 0.035 0.000 0.246 43 R C 2.402 178.770 176.300 0.114 0.000 1.161 43 R CA 3.116 59.230 56.100 0.025 0.000 0.997 43 R CB -0.083 30.213 30.300 -0.006 0.000 0.870 43 R HN 0.421 8.640 8.270 -0.084 0.000 0.465 44 R N -4.001 116.535 120.500 0.059 0.000 2.062 44 R HA -0.168 4.207 4.340 0.058 0.000 0.229 44 R C 1.757 178.096 176.300 0.066 0.000 1.128 44 R CA 3.551 59.679 56.100 0.048 0.000 0.960 44 R CB -0.486 29.813 30.300 -0.002 0.000 0.855 44 R HN 0.290 8.530 8.270 0.021 0.042 0.432 45 T N 2.433 117.032 114.554 0.075 0.000 2.732 45 T HA -0.263 4.098 4.350 0.019 0.000 0.261 45 T C 1.253 176.147 174.700 0.323 0.000 1.040 45 T CA 3.820 65.995 62.100 0.124 0.000 1.145 45 T CB -0.325 68.620 68.868 0.128 0.000 0.866 45 T HN -0.557 7.710 8.240 0.046 0.000 0.427 46 Y N 1.208 121.636 120.300 0.212 0.000 2.241 46 Y HA -0.494 4.186 4.550 0.217 0.000 0.286 46 Y C 0.744 176.762 175.900 0.196 0.000 1.166 46 Y CA 3.631 61.846 58.100 0.191 0.000 1.203 46 Y CB -0.153 38.353 38.460 0.076 0.000 0.977 46 Y HN -0.116 8.369 8.280 0.341 0.000 0.529 47 E N -5.685 114.669 120.200 0.256 0.000 2.371 47 E HA -0.206 4.231 4.350 0.146 0.000 0.194 47 E C 0.715 177.355 176.600 0.067 0.000 1.012 47 E CA 1.653 58.146 56.400 0.154 0.000 0.860 47 E CB 0.236 30.034 29.700 0.163 0.000 0.811 47 E HN -0.620 7.882 8.360 0.277 0.025 0.502 48 S N -1.661 114.075 115.700 0.061 0.000 2.492 48 S HA -0.035 4.429 4.470 -0.011 0.000 0.218 48 S C 0.567 175.143 174.600 -0.039 0.000 1.016 48 S CA 1.100 59.292 58.200 -0.013 0.000 0.916 48 S CB 1.080 64.239 63.200 -0.069 0.000 0.791 48 S HN -0.232 7.954 8.310 0.106 0.187 0.513 49 F N 2.812 122.687 119.950 -0.126 0.000 2.650 49 F HA -0.202 4.258 4.527 -0.111 0.000 0.355 49 F C -1.398 174.330 175.800 -0.119 0.000 1.163 49 F CA 1.572 59.489 58.000 -0.139 0.000 1.374 49 F CB 0.109 38.981 39.000 -0.212 0.000 1.065 49 F HN -0.043 8.292 8.300 0.212 0.092 0.616 50 P HA -0.048 4.382 4.420 0.016 0.000 0.214 50 P C -0.693 176.652 177.300 0.074 0.000 1.163 50 P CA 1.302 64.435 63.100 0.055 0.000 0.881 50 P CB 0.669 32.389 31.700 0.033 0.000 0.775 51 K N 0.723 121.198 120.400 0.126 0.000 2.464 51 K HA 0.203 4.539 4.320 0.026 0.000 0.252 51 K C -1.627 174.976 176.600 0.005 0.000 1.000 51 K CA -0.731 55.592 56.287 0.059 0.000 0.951 51 K CB 0.734 33.275 32.500 0.068 0.000 1.183 51 K HN -0.107 8.276 8.250 0.222 0.000 0.445 52 R N 2.358 122.807 120.500 -0.085 0.000 2.562 52 R HA 0.371 4.586 4.340 -0.207 0.000 0.298 52 R C -1.888 174.372 176.300 -0.067 0.000 0.961 52 R CA -1.958 54.021 56.100 -0.200 0.000 0.881 52 R CB -0.098 29.860 30.300 -0.570 0.000 1.159 52 R HN 0.151 8.380 8.270 -0.069 0.000 0.450 53 P HA 0.144 4.517 4.420 -0.079 0.000 0.284 53 P C -1.797 175.480 177.300 -0.040 0.000 1.292 53 P CA -0.861 62.228 63.100 -0.019 0.000 0.800 53 P CB 1.186 32.918 31.700 0.053 0.000 1.188 54 L N -1.134 120.055 121.223 -0.057 0.000 2.436 54 L HA 0.239 4.577 4.340 -0.004 0.000 0.265 54 L C -0.941 175.921 176.870 -0.013 0.000 1.168 54 L CA -1.120 53.704 54.840 -0.028 0.000 0.815 54 L CB -0.367 41.666 42.059 -0.044 0.000 1.109 54 L HN 0.183 8.714 8.230 -0.079 -0.348 0.462 55 P HA 0.110 4.533 4.420 0.004 0.000 0.281 55 P C -0.881 176.416 177.300 -0.004 0.000 1.252 55 P CA -0.098 63.004 63.100 0.004 0.000 0.778 55 P CB 0.318 32.027 31.700 0.016 0.000 0.895 56 E N -2.645 117.553 120.200 -0.004 0.000 2.403 56 E HA -0.482 3.866 4.350 -0.002 0.000 0.241 56 E C -1.261 175.327 176.600 -0.020 0.000 1.201 56 E CA 1.413 57.809 56.400 -0.007 0.000 0.721 56 E CB -0.894 28.803 29.700 -0.005 0.000 1.245 56 E HN 0.495 8.855 8.360 0.000 0.000 0.392 57 R N -3.898 116.585 120.500 -0.028 0.000 2.604 57 R HA 0.286 4.594 4.340 -0.052 0.000 0.281 57 R C -1.165 175.103 176.300 -0.053 0.000 1.020 57 R CA -1.091 54.977 56.100 -0.052 0.000 0.899 57 R CB 3.398 33.651 30.300 -0.078 0.000 1.205 57 R HN -0.733 7.510 8.270 -0.022 0.013 0.450 58 T N 4.831 119.350 114.554 -0.059 0.000 2.761 58 T HA 0.074 4.394 4.350 -0.052 0.000 0.296 58 T C -1.089 173.554 174.700 -0.095 0.000 0.934 58 T CA 0.849 62.911 62.100 -0.064 0.000 1.091 58 T CB 0.571 69.407 68.868 -0.052 0.000 0.896 58 T HN 0.105 8.308 8.240 -0.060 0.000 0.515 59 N N 7.175 125.817 118.700 -0.096 0.000 2.314 59 N HA 0.299 5.077 4.740 -0.115 -0.107 0.294 59 N C -2.058 173.360 175.510 -0.152 0.000 1.029 59 N CA -0.224 52.764 53.050 -0.104 0.000 0.845 59 N CB 3.382 41.840 38.487 -0.049 0.000 1.321 59 N HN 0.383 8.712 8.380 -0.084 0.000 0.481 60 V N 3.016 122.818 119.914 -0.187 0.000 2.604 60 V HA 0.182 4.282 4.120 -0.279 -0.148 0.305 60 V C -1.791 174.130 176.094 -0.288 0.000 1.043 60 V CA -0.993 61.153 62.300 -0.257 0.000 0.888 60 V CB 3.245 34.908 31.823 -0.265 0.000 0.995 60 V HN 1.091 9.071 8.190 -0.162 0.113 0.429 61 V N 6.156 125.836 119.914 -0.389 0.000 2.612 61 V HA 0.703 4.807 4.120 -0.351 -0.195 0.301 61 V C -1.264 174.601 176.094 -0.382 0.000 1.046 61 V CA -1.380 60.643 62.300 -0.461 0.000 0.946 61 V CB 2.039 33.405 31.823 -0.762 0.000 1.003 61 V HN 0.114 8.069 8.190 -0.392 0.000 0.459 62 L N 4.909 125.946 121.223 -0.311 0.000 2.356 62 L HA 0.745 5.160 4.340 -0.187 -0.187 0.277 62 L C -1.403 175.337 176.870 -0.216 0.000 0.996 62 L CA -0.785 53.930 54.840 -0.207 0.000 0.822 62 L CB 3.346 45.338 42.059 -0.112 0.000 1.256 62 L HN 0.117 8.181 8.230 -0.276 0.000 0.413 63 T N 2.562 117.020 114.554 -0.160 0.000 2.853 63 T HA 0.283 4.575 4.350 -0.096 0.000 0.311 63 T C -1.321 173.286 174.700 -0.155 0.000 1.307 63 T CA -2.066 59.930 62.100 -0.173 0.000 1.019 63 T CB 1.865 70.499 68.868 -0.391 0.000 1.264 63 T HN -0.010 8.218 8.240 -0.020 0.000 0.497 64 H N 0.934 119.919 119.070 -0.141 0.000 2.551 64 H HA 0.152 4.647 4.556 -0.101 0.000 0.271 64 H C 0.152 175.357 175.328 -0.204 0.000 0.984 64 H CA 0.330 56.300 56.048 -0.130 0.000 1.164 64 H CB 0.637 30.359 29.762 -0.065 0.000 1.437 64 H HN 0.336 8.665 8.280 0.081 0.000 0.550 65 Q N -0.763 118.919 119.800 -0.196 0.000 2.237 65 Q HA 0.076 4.365 4.340 -0.084 0.000 0.219 65 Q C -0.885 174.874 176.000 -0.400 0.000 0.999 65 Q CA -0.216 55.481 55.803 -0.177 0.000 0.959 65 Q CB 0.850 29.566 28.738 -0.037 0.000 1.173 65 Q HN -0.732 7.348 8.270 -0.202 0.069 0.527 66 E N -2.560 117.527 120.200 -0.189 0.000 2.514 66 E HA 0.078 4.299 4.350 -0.216 0.000 0.215 66 E C -0.680 175.922 176.600 0.004 0.000 0.946 66 E CA -0.186 56.143 56.400 -0.118 0.000 1.038 66 E CB 0.698 30.380 29.700 -0.031 0.000 1.069 66 E HN 0.027 8.332 8.360 -0.093 0.000 0.503 67 D N -1.798 118.606 120.400 0.006 0.000 2.463 67 D HA 0.141 4.806 4.640 0.041 0.000 0.224 67 D C -1.247 175.082 176.300 0.048 0.000 1.174 67 D CA 0.041 54.059 54.000 0.030 0.000 0.829 67 D CB 0.059 40.860 40.800 0.002 0.000 0.993 67 D HN -0.105 8.254 8.370 -0.017 0.000 0.497 68 Y N 2.198 122.481 120.300 -0.029 0.000 2.754 68 Y HA -0.272 4.266 4.550 -0.020 0.000 0.349 68 Y C -0.514 175.390 175.900 0.006 0.000 1.179 68 Y CA 1.467 59.561 58.100 -0.009 0.000 1.538 68 Y CB -0.268 38.202 38.460 0.017 0.000 1.200 68 Y HN -0.281 8.023 8.280 0.167 0.077 0.522 69 Q N 6.802 126.458 119.800 -0.241 0.000 2.368 69 Q HA 0.176 4.502 4.340 -0.022 0.000 0.256 69 Q C -1.659 174.242 176.000 -0.164 0.000 0.980 69 Q CA -0.555 55.174 55.803 -0.124 0.000 0.887 69 Q CB 0.679 29.354 28.738 -0.105 0.000 1.221 69 Q HN 0.199 8.222 8.270 -0.412 0.000 0.458 70 A N 6.270 129.068 122.820 -0.037 0.000 2.702 70 A HA 0.315 4.621 4.320 -0.023 0.000 0.305 70 A C -1.230 176.356 177.584 0.003 0.000 1.213 70 A CA 0.063 52.095 52.037 -0.009 0.000 0.745 70 A CB 1.172 20.199 19.000 0.045 0.000 1.161 70 A HN 0.362 8.522 8.150 0.017 0.000 0.445 71 Q N 3.416 123.217 119.800 0.002 0.000 2.296 71 Q HA -0.146 4.191 4.340 -0.005 0.000 0.262 71 Q C 0.928 176.935 176.000 0.012 0.000 0.981 71 Q CA 1.171 56.975 55.803 0.002 0.000 0.905 71 Q CB 0.030 28.769 28.738 0.000 0.000 1.186 71 Q HN 0.365 8.634 8.270 -0.003 0.000 0.399 72 G N 2.907 111.708 108.800 0.002 0.000 2.313 72 G HA2 -0.329 3.632 3.960 0.003 0.000 0.215 72 G HA3 -0.329 3.643 3.960 0.021 0.000 0.215 72 G C -1.589 173.310 174.900 -0.003 0.000 1.023 72 G CA -0.535 44.570 45.100 0.007 0.000 0.626 72 G HN 0.678 8.963 8.290 -0.008 0.000 0.503 73 A N 1.237 124.052 122.820 -0.008 0.000 2.337 73 A HA 0.271 4.562 4.320 -0.049 0.000 0.329 73 A C -0.696 176.813 177.584 -0.126 0.000 1.146 73 A CA -0.744 51.261 52.037 -0.053 0.000 0.800 73 A CB 2.291 21.275 19.000 -0.027 0.000 1.220 73 A HN -0.682 7.387 8.150 0.004 0.083 0.472 74 V N 1.314 121.121 119.914 -0.179 0.000 3.287 74 V HA -0.119 3.867 4.120 -0.224 0.000 0.306 74 V C -0.424 175.515 176.094 -0.258 0.000 1.103 74 V CA 0.586 62.738 62.300 -0.246 0.000 1.159 74 V CB 0.725 32.344 31.823 -0.341 0.000 1.036 74 V HN 0.056 8.145 8.190 -0.168 0.000 0.487 75 V N 3.440 123.195 119.914 -0.265 0.000 2.777 75 V HA 0.178 4.229 4.120 -0.317 -0.121 0.306 75 V C -1.212 174.641 176.094 -0.402 0.000 1.112 75 V CA -0.905 61.231 62.300 -0.273 0.000 0.917 75 V CB 2.976 34.742 31.823 -0.095 0.000 1.018 75 V HN -0.071 7.953 8.190 -0.278 0.000 0.426 76 V N 1.921 121.554 119.914 -0.468 0.000 3.159 76 V HA 0.549 4.225 4.120 -0.740 0.000 0.308 76 V C -1.573 174.194 176.094 -0.546 0.000 1.190 76 V CA -2.303 59.648 62.300 -0.582 0.000 1.037 76 V CB 4.095 35.725 31.823 -0.322 0.000 1.060 76 V HN 0.412 8.375 8.190 -0.380 0.000 0.437 77 H N -1.155 117.815 119.070 -0.166 0.000 2.750 77 H HA 0.529 5.056 4.556 -0.251 -0.122 0.239 77 H C -0.620 174.582 175.328 -0.210 0.000 1.210 77 H CA -1.317 54.602 56.048 -0.216 0.000 0.936 77 H CB 0.204 29.844 29.762 -0.203 0.000 2.074 77 H HN 0.149 8.153 8.280 -0.459 0.000 0.622 78 D N -0.854 119.497 120.400 -0.082 0.000 2.369 78 D HA 0.104 4.699 4.640 -0.076 0.000 0.212 78 D C 0.362 176.651 176.300 -0.019 0.000 1.326 78 D CA 0.300 54.265 54.000 -0.058 0.000 0.933 78 D CB 2.218 42.994 40.800 -0.040 0.000 1.516 78 D HN -0.725 7.581 8.370 -0.107 0.000 0.557 79 V N 5.797 125.702 119.914 -0.015 0.000 2.428 79 V HA -0.519 3.642 4.120 0.067 0.000 0.255 79 V C 0.667 176.851 176.094 0.150 0.000 1.080 79 V CA 3.009 65.306 62.300 -0.005 0.000 1.083 79 V CB 0.094 31.759 31.823 -0.263 0.000 0.665 79 V HN 0.452 8.619 8.190 -0.039 0.000 0.461 80 A N -1.343 121.549 122.820 0.120 0.000 1.908 80 A HA -0.356 4.106 4.320 0.237 0.000 0.218 80 A C 1.663 179.341 177.584 0.155 0.000 1.181 80 A CA 3.022 55.153 52.037 0.157 0.000 0.627 80 A CB -1.064 17.972 19.000 0.060 0.000 0.818 80 A HN -0.285 7.859 8.150 0.048 0.035 0.445 81 A N -1.724 121.141 122.820 0.075 0.000 1.873 81 A HA -0.265 4.096 4.320 0.068 0.000 0.215 81 A C 1.993 179.620 177.584 0.072 0.000 1.186 81 A CA 2.814 54.880 52.037 0.049 0.000 0.616 81 A CB -0.773 18.208 19.000 -0.031 0.000 0.823 81 A HN -0.084 7.997 8.150 0.039 0.093 0.442 82 V N -0.965 118.970 119.914 0.035 0.000 2.332 82 V HA -0.601 3.498 4.120 -0.034 0.000 0.248 82 V C 1.908 178.034 176.094 0.052 0.000 1.055 82 V CA 4.401 66.699 62.300 -0.003 0.000 1.038 82 V CB -0.244 31.557 31.823 -0.036 0.000 0.651 82 V HN -0.777 7.426 8.190 0.021 0.000 0.450 83 F N -2.758 117.270 119.950 0.130 0.000 2.202 83 F HA -0.364 4.261 4.527 0.163 0.000 0.301 83 F C 1.793 177.658 175.800 0.108 0.000 1.082 83 F CA 3.728 61.804 58.000 0.126 0.000 1.313 83 F CB -0.808 38.241 39.000 0.081 0.000 1.024 83 F HN -0.031 8.399 8.300 0.216 0.000 0.495 84 A N -0.008 122.978 122.820 0.277 0.000 1.841 84 A HA -0.337 4.089 4.320 0.178 0.000 0.214 84 A C 1.630 179.334 177.584 0.200 0.000 1.195 84 A CA 2.836 54.993 52.037 0.200 0.000 0.611 84 A CB -1.119 17.976 19.000 0.158 0.000 0.835 84 A HN -0.484 7.684 8.150 0.255 0.136 0.443 85 Y N 0.068 120.404 120.300 0.058 0.000 2.040 85 Y HA -0.560 4.043 4.550 0.087 0.000 0.275 85 Y C 2.000 177.941 175.900 0.068 0.000 1.171 85 Y CA 4.022 62.144 58.100 0.037 0.000 1.123 85 Y CB -0.244 38.169 38.460 -0.078 0.000 0.963 85 Y HN -0.669 7.791 8.280 0.301 0.000 0.493 86 A N -3.560 119.351 122.820 0.151 0.000 1.908 86 A HA -0.215 4.328 4.320 0.060 -0.188 0.218 86 A C 2.291 179.935 177.584 0.100 0.000 1.181 86 A CA 2.524 54.620 52.037 0.098 0.000 0.627 86 A CB -0.680 18.391 19.000 0.117 0.000 0.818 86 A HN -0.633 7.640 8.150 0.205 0.000 0.445 87 K N -4.326 116.150 120.400 0.127 0.000 2.209 87 K HA -0.208 4.172 4.320 0.099 0.000 0.204 87 K C 1.660 178.288 176.600 0.047 0.000 1.048 87 K CA 1.682 58.029 56.287 0.099 0.000 0.940 87 K CB -0.193 32.376 32.500 0.114 0.000 0.729 87 K HN -0.620 7.659 8.250 0.167 0.070 0.451 88 Q N -4.858 114.956 119.800 0.022 0.000 2.376 88 Q HA -0.015 4.307 4.340 -0.031 0.000 0.206 88 Q C 0.426 176.370 176.000 -0.095 0.000 0.921 88 Q CA 0.685 56.465 55.803 -0.039 0.000 0.911 88 Q CB 1.603 30.310 28.738 -0.053 0.000 1.032 88 Q HN -0.484 7.653 8.270 0.037 0.156 0.510 89 H N 0.611 119.543 119.070 -0.231 0.000 2.594 89 H HA 0.240 4.662 4.556 -0.224 0.000 0.304 89 H C -1.012 174.258 175.328 -0.098 0.000 1.068 89 H CA -2.156 53.764 56.048 -0.215 0.000 1.308 89 H CB 1.085 30.684 29.762 -0.271 0.000 1.409 89 H HN -0.251 7.940 8.280 0.048 0.118 0.460 90 P HA 0.224 4.641 4.420 -0.005 0.000 0.249 90 P C -0.873 176.425 177.300 -0.004 0.000 1.229 90 P CA 0.943 64.026 63.100 -0.029 0.000 0.788 90 P CB 0.566 32.231 31.700 -0.058 0.000 1.072 91 D N -3.190 117.223 120.400 0.022 0.000 2.563 91 D HA 0.218 4.873 4.640 0.026 0.000 0.256 91 D C -1.837 174.510 176.300 0.079 0.000 1.400 91 D CA 0.073 54.096 54.000 0.038 0.000 0.800 91 D CB 1.451 42.263 40.800 0.020 0.000 1.145 91 D HN 0.165 8.470 8.370 0.037 0.087 0.501 92 Q N -0.415 119.454 119.800 0.116 0.000 2.483 92 Q HA 0.262 4.776 4.340 0.052 -0.142 0.245 92 Q C -1.508 174.529 176.000 0.062 0.000 0.902 92 Q CA -0.044 55.810 55.803 0.086 0.000 0.767 92 Q CB 2.098 30.894 28.738 0.098 0.000 1.341 92 Q HN -0.794 7.552 8.270 0.125 0.000 0.453 93 E N 3.302 123.530 120.200 0.048 0.000 3.601 93 E HA -0.000 4.395 4.350 0.076 0.000 0.273 93 E C -1.308 175.313 176.600 0.035 0.000 1.368 93 E CA -0.804 55.632 56.400 0.060 0.000 1.286 93 E CB 1.553 31.296 29.700 0.072 0.000 1.383 93 E HN 0.047 8.430 8.360 0.038 0.000 0.746 94 L N 0.123 121.374 121.223 0.046 0.000 2.265 94 L HA 0.423 4.728 4.340 -0.058 0.000 0.289 94 L C -1.328 175.528 176.870 -0.023 0.000 1.033 94 L CA -0.112 54.716 54.840 -0.020 0.000 0.814 94 L CB 1.074 43.110 42.059 -0.039 0.000 1.203 94 L HN 0.155 8.437 8.230 0.087 0.000 0.423 95 V N 7.000 126.866 119.914 -0.079 0.000 2.487 95 V HA 0.252 4.497 4.120 0.021 -0.112 0.298 95 V C -1.378 174.628 176.094 -0.148 0.000 1.028 95 V CA -0.848 61.422 62.300 -0.050 0.000 0.860 95 V CB 2.943 34.746 31.823 -0.032 0.000 0.991 95 V HN 0.283 8.407 8.190 -0.110 0.000 0.427 96 I N 5.829 126.300 120.570 -0.164 0.000 2.472 96 I HA 0.022 3.886 4.170 -0.510 0.000 0.290 96 I C -0.780 175.347 176.117 0.016 0.000 1.016 96 I CA -1.569 59.528 61.300 -0.338 0.000 1.348 96 I CB -0.245 37.323 38.000 -0.720 0.000 1.417 96 I HN 1.134 9.183 8.210 -0.053 0.129 0.521 97 A N 2.091 124.891 122.820 -0.035 0.000 2.551 97 A HA 0.545 5.207 4.320 0.570 0.000 0.252 97 A C -0.614 176.952 177.584 -0.030 0.000 1.199 97 A CA -1.106 51.097 52.037 0.276 0.000 0.972 97 A CB 2.499 21.775 19.000 0.461 0.000 1.153 97 A HN 0.662 8.574 8.150 -0.269 0.076 0.559 98 G N -1.358 107.027 108.800 -0.692 0.000 2.548 98 G HA2 -0.321 2.138 3.960 -2.501 0.000 0.208 98 G HA3 -0.321 3.118 3.960 -0.868 0.000 0.208 98 G C -0.297 174.267 174.900 -0.560 0.000 1.308 98 G CA -0.635 43.717 45.100 -1.246 0.000 0.924 98 G HN -0.877 6.972 8.290 -0.734 0.000 0.540 99 G N -0.499 108.068 108.800 -0.388 0.000 2.711 99 G HA2 -0.114 3.650 3.960 -0.327 0.000 0.186 99 G HA3 -0.114 3.727 3.960 -0.199 0.000 0.186 99 G C 0.098 174.672 174.900 -0.543 0.000 1.635 99 G CA -0.330 44.544 45.100 -0.375 0.000 1.065 99 G HN -0.417 7.732 8.290 -0.236 0.000 0.545 100 A N -0.501 122.232 122.820 -0.145 0.000 1.933 100 A HA -0.207 4.310 4.320 0.327 0.000 0.218 100 A C 2.264 179.825 177.584 -0.038 0.000 1.175 100 A CA 2.796 54.858 52.037 0.042 0.000 0.628 100 A CB -0.526 18.518 19.000 0.073 0.000 0.814 100 A HN 0.117 8.221 8.150 -0.076 0.000 0.444 101 Q N -3.066 116.686 119.800 -0.081 0.000 2.135 101 Q HA -0.291 4.056 4.340 0.012 0.000 0.204 101 Q C 1.941 177.918 176.000 -0.039 0.000 0.981 101 Q CA 3.508 59.291 55.803 -0.034 0.000 0.856 101 Q CB -0.476 28.242 28.738 -0.032 0.000 0.902 101 Q HN 0.112 8.326 8.270 -0.093 0.000 0.425 102 I N -2.077 118.370 120.570 -0.205 0.000 2.617 102 I HA -0.238 3.972 4.170 0.066 0.000 0.256 102 I C 1.951 177.987 176.117 -0.136 0.000 1.167 102 I CA 1.460 62.643 61.300 -0.195 0.000 1.469 102 I CB -1.146 36.565 38.000 -0.482 0.000 1.098 102 I HN -0.736 7.272 8.210 -0.331 0.004 0.436 103 F N -1.007 118.909 119.950 -0.057 0.000 2.407 103 F HA -0.168 4.142 4.527 -0.362 0.000 0.299 103 F C 1.619 177.609 175.800 0.317 0.000 1.097 103 F CA 2.233 60.253 58.000 0.033 0.000 1.422 103 F CB -0.885 38.114 39.000 -0.002 0.000 1.067 103 F HN -0.835 7.085 8.300 -0.419 0.129 0.539 104 T N 0.695 115.450 114.554 0.334 0.000 2.814 104 T HA -0.270 4.213 4.350 0.222 0.000 0.254 104 T C 1.947 176.789 174.700 0.236 0.000 1.037 104 T CA 3.368 65.610 62.100 0.236 0.000 1.143 104 T CB -0.082 68.866 68.868 0.133 0.000 0.866 104 T HN -0.542 7.699 8.240 0.222 0.133 0.431 105 A N 2.568 125.524 122.820 0.227 0.000 1.978 105 A HA -0.173 4.173 4.320 0.044 0.000 0.220 105 A C 1.167 178.776 177.584 0.042 0.000 1.170 105 A CA 2.643 54.737 52.037 0.096 0.000 0.636 105 A CB -0.526 18.498 19.000 0.040 0.000 0.810 105 A HN -0.586 7.700 8.150 0.226 0.000 0.448 106 F N -5.609 114.500 119.950 0.264 0.000 2.727 106 F HA 0.074 4.843 4.527 0.403 0.000 0.302 106 F C 0.923 177.044 175.800 0.535 0.000 1.097 106 F CA 0.281 58.534 58.000 0.422 0.000 1.330 106 F CB 0.349 39.549 39.000 0.333 0.000 1.084 106 F HN -0.763 7.960 8.300 0.740 0.021 0.578 107 K N -0.270 120.463 120.400 0.556 0.000 2.113 107 K HA -0.406 3.797 4.320 -0.196 0.000 0.208 107 K C 0.921 177.548 176.600 0.045 0.000 1.047 107 K CA 3.181 59.545 56.287 0.129 0.000 0.928 107 K CB -0.308 32.226 32.500 0.057 0.000 0.716 107 K HN -0.503 7.871 8.250 0.517 0.185 0.446 108 D N -1.548 118.916 120.400 0.107 0.000 2.144 108 D HA -0.133 4.531 4.640 0.040 0.000 0.200 108 D C -0.092 176.275 176.300 0.112 0.000 0.978 108 D CA 2.661 56.702 54.000 0.069 0.000 0.833 108 D CB 0.579 41.401 40.800 0.037 0.000 0.961 108 D HN 0.045 8.487 8.370 0.134 0.008 0.470 109 D N -0.747 119.778 120.400 0.207 0.000 2.499 109 D HA 0.131 4.873 4.640 0.171 0.000 0.225 109 D C -1.378 175.175 176.300 0.421 0.000 1.124 109 D CA -0.155 54.014 54.000 0.282 0.000 0.938 109 D CB -0.192 40.815 40.800 0.344 0.000 1.014 109 D HN -0.638 7.806 8.370 0.254 0.079 0.517 110 V N 0.548 120.643 119.914 0.301 0.000 2.769 110 V HA 0.054 4.408 4.120 0.390 0.000 0.312 110 V C -2.018 174.287 176.094 0.351 0.000 1.061 110 V CA -1.541 60.919 62.300 0.268 0.000 0.931 110 V CB 2.853 34.601 31.823 -0.125 0.000 1.010 110 V HN -0.417 7.929 8.190 0.259 0.000 0.433 111 D N 1.340 121.941 120.400 0.335 0.000 2.331 111 D HA 0.350 5.210 4.640 0.367 0.000 0.300 111 D C -0.957 175.542 176.300 0.332 0.000 1.090 111 D CA 0.786 54.988 54.000 0.336 0.000 0.905 111 D CB 4.095 45.056 40.800 0.269 0.000 1.600 111 D HN 0.655 9.216 8.370 0.319 0.000 0.511 112 T N 1.683 116.402 114.554 0.275 0.000 2.971 112 T HA 0.447 5.165 4.350 0.302 -0.187 0.304 112 T C -2.081 172.760 174.700 0.236 0.000 1.038 112 T CA -0.272 61.985 62.100 0.262 0.000 1.007 112 T CB 3.229 72.238 68.868 0.235 0.000 1.055 112 T HN -0.559 7.849 8.240 0.280 0.000 0.451 113 L N 5.529 126.892 121.223 0.235 0.000 2.333 113 L HA 0.444 5.104 4.340 0.346 -0.112 0.280 113 L C -1.708 175.369 176.870 0.345 0.000 1.004 113 L CA -0.701 54.283 54.840 0.240 0.000 0.820 113 L CB 2.311 44.302 42.059 -0.113 0.000 1.247 113 L HN 0.282 8.591 8.230 0.319 0.112 0.416 114 L N 3.707 125.077 121.223 0.245 0.000 2.388 114 L HA 0.844 5.596 4.340 0.273 -0.248 0.267 114 L C -1.760 174.935 176.870 -0.292 0.000 0.995 114 L CA -1.006 53.932 54.840 0.164 0.000 0.864 114 L CB 1.683 43.909 42.059 0.278 0.000 1.216 114 L HN 1.215 9.538 8.230 0.346 0.114 0.430 115 V N 5.002 124.677 119.914 -0.399 0.000 2.555 115 V HA 0.833 4.312 4.120 -1.444 -0.226 0.302 115 V C -1.751 174.115 176.094 -0.379 0.000 1.038 115 V CA -3.199 58.560 62.300 -0.901 0.000 0.887 115 V CB 4.856 36.118 31.823 -0.935 0.000 0.991 115 V HN 0.705 8.881 8.190 -0.024 0.000 0.434 116 T N 11.283 125.609 114.554 -0.380 0.000 2.770 116 T HA 0.589 4.950 4.350 -0.358 -0.226 0.297 116 T C -0.919 173.599 174.700 -0.305 0.000 0.997 116 T CA -0.985 60.922 62.100 -0.321 0.000 0.949 116 T CB 0.753 69.458 68.868 -0.272 0.000 0.941 116 T HN -0.036 7.911 8.240 -0.489 0.000 0.457 117 R N 7.559 127.891 120.500 -0.280 0.000 2.198 117 R HA 0.704 5.172 4.340 -0.217 -0.259 0.339 117 R C -0.640 175.520 176.300 -0.233 0.000 1.020 117 R CA -0.766 55.196 56.100 -0.230 0.000 0.864 117 R CB 1.127 31.317 30.300 -0.184 0.000 1.105 117 R HN 0.096 8.358 8.270 -0.291 -0.166 0.463 118 L N 3.394 124.448 121.223 -0.281 0.000 2.439 118 L HA 0.155 4.552 4.340 -0.145 -0.143 0.261 118 L C -0.446 176.339 176.870 -0.141 0.000 1.153 118 L CA -0.276 54.424 54.840 -0.234 0.000 0.808 118 L CB 0.951 42.766 42.059 -0.407 0.000 1.126 118 L HN 0.043 8.067 8.230 -0.343 0.000 0.460 119 A N 0.823 123.586 122.820 -0.094 0.000 2.021 119 A HA 0.072 4.336 4.320 -0.093 0.000 0.216 119 A C 0.631 178.160 177.584 -0.092 0.000 1.163 119 A CA 1.037 53.023 52.037 -0.085 0.000 0.676 119 A CB 0.485 19.443 19.000 -0.070 0.000 0.818 119 A HN 0.356 8.465 8.150 -0.069 0.000 0.453 120 G N -1.227 107.525 108.800 -0.079 0.000 2.634 120 G HA2 -0.057 3.775 3.960 -0.214 0.000 0.255 120 G HA3 -0.057 3.756 3.960 -0.245 0.000 0.255 120 G C -1.966 172.743 174.900 -0.319 0.000 1.205 120 G CA -0.756 44.215 45.100 -0.216 0.000 0.884 120 G HN -0.635 7.639 8.290 -0.028 0.000 0.549 121 S N -1.001 114.367 115.700 -0.554 0.000 2.659 121 S HA 0.208 4.604 4.470 -0.124 0.000 0.312 121 S C -1.089 173.188 174.600 -0.537 0.000 1.114 121 S CA -1.520 56.472 58.200 -0.347 0.000 1.063 121 S CB 1.133 64.226 63.200 -0.178 0.000 0.996 121 S HN -0.044 7.895 8.310 -0.618 0.000 0.478 122 F N 5.978 126.005 119.950 0.127 0.000 2.541 122 F HA 0.274 4.889 4.527 0.148 0.000 0.331 122 F C -1.050 174.844 175.800 0.158 0.000 1.057 122 F CA -0.950 57.166 58.000 0.195 0.000 0.975 122 F CB 2.979 42.215 39.000 0.393 0.000 1.246 122 F HN -0.379 8.386 8.300 0.417 -0.214 0.484 123 E N -1.086 119.295 120.200 0.302 0.000 2.299 123 E HA 0.248 4.703 4.350 0.174 0.000 0.260 123 E C -0.992 175.702 176.600 0.158 0.000 0.944 123 E CA -1.560 54.950 56.400 0.183 0.000 0.815 123 E CB 2.277 32.045 29.700 0.112 0.000 1.252 123 E HN 0.103 8.658 8.360 0.325 0.000 0.418 124 G N -0.543 108.319 108.800 0.104 0.000 2.393 124 G HA2 0.021 4.006 3.960 0.041 0.000 0.264 124 G HA3 0.021 4.008 3.960 0.045 0.000 0.264 124 G C -1.712 173.212 174.900 0.039 0.000 1.221 124 G CA 0.346 45.480 45.100 0.055 0.000 0.912 124 G HN -0.034 8.314 8.290 0.097 0.000 0.483 125 D N -1.089 119.321 120.400 0.016 0.000 2.401 125 D HA 0.198 4.854 4.640 0.026 0.000 0.269 125 D C -0.345 175.963 176.300 0.014 0.000 1.117 125 D CA 0.229 54.238 54.000 0.015 0.000 0.829 125 D CB 2.751 43.552 40.800 0.001 0.000 1.350 125 D HN 0.237 8.605 8.370 -0.004 0.000 0.529 126 T N 3.178 117.736 114.554 0.006 0.000 2.770 126 T HA 0.245 4.606 4.350 0.018 0.000 0.283 126 T C -1.546 173.182 174.700 0.047 0.000 0.988 126 T CA -0.143 61.965 62.100 0.013 0.000 0.957 126 T CB 0.978 69.835 68.868 -0.018 0.000 0.930 126 T HN -0.192 8.045 8.240 -0.005 0.000 0.443 127 K N 3.487 123.925 120.400 0.064 0.000 2.395 127 K HA 0.222 4.618 4.320 0.127 0.000 0.245 127 K C -1.150 175.497 176.600 0.078 0.000 1.017 127 K CA -1.325 55.019 56.287 0.096 0.000 0.852 127 K CB 2.524 35.082 32.500 0.096 0.000 1.311 127 K HN 0.265 8.546 8.250 0.052 0.000 0.452 128 M N 1.136 120.772 119.600 0.059 0.000 2.240 128 M HA -0.148 4.291 4.480 -0.067 0.000 0.317 128 M C 0.133 176.385 176.300 -0.080 0.000 1.087 128 M CA 0.430 55.665 55.300 -0.108 0.000 1.176 128 M CB 0.898 33.280 32.600 -0.362 0.000 1.439 128 M HN -0.045 8.315 8.290 0.117 0.000 0.452 129 I N -1.917 118.581 120.570 -0.121 0.000 3.079 129 I HA 0.240 4.405 4.170 -0.009 0.000 0.295 129 I C -1.612 174.441 176.117 -0.107 0.000 1.094 129 I CA -2.488 58.776 61.300 -0.060 0.000 1.295 129 I CB -0.841 37.159 38.000 -0.000 0.000 1.443 129 I HN 0.070 8.176 8.210 -0.174 0.000 0.607 130 P HA 0.079 4.502 4.420 0.005 0.000 0.273 130 P C -1.471 175.731 177.300 -0.164 0.000 1.428 130 P CA -0.199 62.870 63.100 -0.052 0.000 0.995 130 P CB -0.939 30.752 31.700 -0.015 0.000 1.286 131 L N 3.648 124.699 121.223 -0.287 0.000 2.399 131 L HA 0.166 4.185 4.340 -0.535 0.000 0.265 131 L C 0.408 176.947 176.870 -0.553 0.000 1.089 131 L CA -0.954 53.509 54.840 -0.630 0.000 0.802 131 L CB 1.636 42.978 42.059 -1.195 0.000 1.180 131 L HN -0.245 7.893 8.230 -0.154 0.000 0.454 132 N N 2.301 120.730 118.700 -0.452 0.000 3.298 132 N HA 0.107 4.804 4.740 -0.073 0.000 0.292 132 N C 0.244 175.703 175.510 -0.085 0.000 1.271 132 N CA -0.309 52.656 53.050 -0.141 0.000 1.184 132 N CB -1.027 37.477 38.487 0.029 0.000 1.452 132 N HN 0.338 8.435 8.380 -0.471 0.000 0.534 133 W N 1.299 122.545 121.300 -0.090 0.000 2.331 133 W HA -0.391 4.023 4.660 -0.411 0.000 0.291 133 W C 1.779 178.328 176.519 0.051 0.000 1.214 133 W CA 3.415 60.626 57.345 -0.224 0.000 1.228 133 W CB -0.224 29.012 29.460 -0.373 0.000 1.135 133 W HN -0.335 7.568 8.180 -0.375 0.052 0.537 134 D N -2.582 117.980 120.400 0.270 0.000 2.219 134 D HA -0.205 4.590 4.640 0.258 0.000 0.205 134 D C 0.324 176.730 176.300 0.177 0.000 0.970 134 D CA 2.686 56.818 54.000 0.220 0.000 0.851 134 D CB -0.363 40.524 40.800 0.146 0.000 0.943 134 D HN -0.047 8.434 8.370 0.229 0.026 0.488 135 D N -1.969 118.519 120.400 0.147 0.000 2.348 135 D HA 0.028 4.644 4.640 -0.040 0.000 0.211 135 D C -1.314 174.880 176.300 -0.176 0.000 0.998 135 D CA 1.860 55.835 54.000 -0.041 0.000 0.873 135 D CB 1.160 41.874 40.800 -0.144 0.000 0.925 135 D HN -0.127 8.202 8.370 0.187 0.153 0.524 136 F N -3.743 116.290 119.950 0.139 0.000 2.557 136 F HA 0.290 4.949 4.527 0.220 0.000 0.336 136 F C -0.200 175.961 175.800 0.601 0.000 1.058 136 F CA -0.971 57.202 58.000 0.287 0.000 0.988 136 F CB 3.898 43.025 39.000 0.212 0.000 1.275 136 F HN -0.798 7.606 8.300 0.467 0.176 0.488 137 T N 2.125 117.166 114.554 0.812 0.000 2.921 137 T HA 0.280 4.988 4.350 0.596 0.000 0.297 137 T C -1.421 173.287 174.700 0.015 0.000 1.013 137 T CA -0.729 61.654 62.100 0.472 0.000 0.990 137 T CB 2.758 71.743 68.868 0.194 0.000 1.023 137 T HN 0.092 8.764 8.240 0.719 0.000 0.447 138 K N 8.457 128.200 120.400 -1.095 0.000 2.383 138 K HA -0.146 3.517 4.320 -1.372 -0.166 0.286 138 K C 0.105 176.406 176.600 -0.498 0.000 1.051 138 K CA 0.685 56.150 56.287 -1.370 0.000 0.974 138 K CB -0.032 31.387 32.500 -1.801 0.000 0.968 138 K HN 0.574 7.964 8.250 -1.433 0.000 0.475 139 V N 1.877 121.638 119.914 -0.255 0.000 3.174 139 V HA 0.189 4.246 4.120 -0.106 0.000 0.254 139 V C -0.063 175.974 176.094 -0.095 0.000 1.120 139 V CA 0.084 62.319 62.300 -0.108 0.000 1.114 139 V CB 0.544 32.360 31.823 -0.011 0.000 0.756 139 V HN 0.404 8.467 8.190 -0.212 0.000 0.467 140 S N 1.466 117.104 115.700 -0.103 0.000 2.546 140 S HA 0.249 4.690 4.470 -0.049 0.000 0.272 140 S C -2.314 172.260 174.600 -0.044 0.000 1.140 140 S CA 0.098 58.270 58.200 -0.047 0.000 0.920 140 S CB 3.233 66.440 63.200 0.011 0.000 1.083 140 S HN -0.546 7.678 8.310 -0.142 0.000 0.476 141 S N 2.479 118.163 115.700 -0.028 0.000 2.572 141 S HA 0.858 5.578 4.470 0.037 -0.228 0.274 141 S C -1.073 173.541 174.600 0.024 0.000 1.150 141 S CA -0.811 57.385 58.200 -0.006 0.000 0.944 141 S CB 3.159 66.319 63.200 -0.068 0.000 1.071 141 S HN 0.257 8.551 8.310 -0.027 0.000 0.479 142 R N 4.847 125.394 120.500 0.079 0.000 2.532 142 R HA 0.350 4.712 4.340 0.036 0.000 0.297 142 R C -1.746 174.576 176.300 0.036 0.000 0.984 142 R CA -0.912 55.239 56.100 0.086 0.000 0.884 142 R CB 3.334 33.732 30.300 0.163 0.000 1.182 142 R HN 0.247 8.592 8.270 0.125 0.000 0.442 143 T N 6.798 121.327 114.554 -0.040 0.000 2.794 143 T HA 0.249 4.454 4.350 -0.241 0.000 0.280 143 T C -1.323 173.291 174.700 -0.144 0.000 0.987 143 T CA -0.573 61.441 62.100 -0.144 0.000 0.993 143 T CB 0.977 69.769 68.868 -0.127 0.000 0.939 143 T HN 0.258 8.483 8.240 -0.026 0.000 0.449 144 V N 6.308 126.060 119.914 -0.270 0.000 2.588 144 V HA 0.390 4.442 4.120 -0.112 0.000 0.304 144 V C -2.469 173.473 176.094 -0.253 0.000 1.042 144 V CA -3.268 58.906 62.300 -0.210 0.000 0.877 144 V CB 3.532 35.260 31.823 -0.158 0.000 0.996 144 V HN 0.551 8.470 8.190 -0.452 0.000 0.425 145 E N 6.673 126.793 120.200 -0.132 0.000 2.314 145 E HA 0.067 4.347 4.350 -0.116 0.000 0.262 145 E C -1.696 174.876 176.600 -0.048 0.000 1.093 145 E CA -0.791 55.553 56.400 -0.093 0.000 0.908 145 E CB 0.950 30.616 29.700 -0.057 0.000 1.091 145 E HN 0.258 8.563 8.360 -0.092 0.000 0.425 146 D N -0.393 120.000 120.400 -0.013 0.000 2.596 146 D HA 0.195 4.855 4.640 0.034 0.000 0.234 146 D C -0.509 175.809 176.300 0.031 0.000 1.181 146 D CA -1.073 52.946 54.000 0.032 0.000 0.856 146 D CB 2.806 43.654 40.800 0.079 0.000 1.498 146 D HN -0.253 8.106 8.370 -0.018 0.000 0.446 147 T N -2.687 111.892 114.554 0.041 0.000 2.996 147 T HA -0.168 4.197 4.350 0.025 0.000 0.271 147 T C -0.253 174.471 174.700 0.039 0.000 1.126 147 T CA 1.590 63.711 62.100 0.036 0.000 1.103 147 T CB -0.004 68.888 68.868 0.041 0.000 0.870 147 T HN -0.150 8.119 8.240 0.049 0.000 0.528 148 N N 0.248 118.979 118.700 0.052 0.000 2.417 148 N HA 0.390 5.158 4.740 0.048 0.000 0.274 148 N C -1.381 174.157 175.510 0.046 0.000 0.987 148 N CA -3.249 49.835 53.050 0.057 0.000 0.912 148 N CB 1.791 40.328 38.487 0.084 0.000 1.177 148 N HN -0.773 7.570 8.380 0.059 0.073 0.490 149 P HA -0.159 4.260 4.420 -0.002 0.000 0.216 149 P C -0.327 176.978 177.300 0.009 0.000 1.157 149 P CA 2.485 65.588 63.100 0.006 0.000 0.880 149 P CB 0.296 31.991 31.700 -0.007 0.000 0.791 150 A N -4.501 118.339 122.820 0.033 0.000 1.975 150 A HA -0.104 4.302 4.320 -0.003 -0.088 0.215 150 A C 1.632 179.284 177.584 0.113 0.000 1.170 150 A CA 2.380 54.453 52.037 0.061 0.000 0.656 150 A CB -0.509 18.552 19.000 0.102 0.000 0.821 150 A HN -0.162 8.009 8.150 0.044 0.005 0.449 151 L N -3.306 117.987 121.223 0.117 0.000 2.633 151 L HA -0.198 4.169 4.340 0.045 0.000 0.235 151 L C 0.182 177.153 176.870 0.169 0.000 1.163 151 L CA 0.777 55.676 54.840 0.099 0.000 0.859 151 L CB -0.779 41.344 42.059 0.107 0.000 0.973 151 L HN -0.112 8.110 8.230 0.113 0.076 0.451 152 T N -0.270 114.350 114.554 0.110 0.000 2.898 152 T HA -0.033 4.351 4.350 0.057 0.000 0.301 152 T C -0.776 173.976 174.700 0.087 0.000 1.049 152 T CA 2.576 64.716 62.100 0.067 0.000 1.095 152 T CB 0.614 69.465 68.868 -0.029 0.000 0.976 152 T HN -0.687 7.502 8.240 0.063 0.089 0.539 153 H N 0.162 119.090 119.070 -0.237 0.000 2.904 153 H HA 0.624 5.119 4.556 -0.305 -0.122 0.290 153 H C -2.403 172.645 175.328 -0.467 0.000 1.437 153 H CA -0.733 55.098 56.048 -0.361 0.000 1.147 153 H CB 1.897 31.387 29.762 -0.454 0.000 1.824 153 H HN 0.145 8.120 8.280 -0.509 0.000 0.505 154 T N -1.184 113.072 114.554 -0.497 0.000 2.906 154 T HA 0.573 4.667 4.350 -0.613 -0.112 0.295 154 T C -1.862 172.433 174.700 -0.675 0.000 1.075 154 T CA -0.934 60.837 62.100 -0.549 0.000 1.005 154 T CB 3.025 71.726 68.868 -0.278 0.000 1.136 154 T HN 0.067 8.097 8.240 -0.349 0.000 0.498 155 Y N 1.503 121.673 120.300 -0.217 0.000 2.331 155 Y HA 0.252 4.703 4.550 -0.352 -0.112 0.338 155 Y C -0.870 174.982 175.900 -0.080 0.000 0.992 155 Y CA -1.181 56.756 58.100 -0.271 0.000 1.121 155 Y CB 1.460 39.669 38.460 -0.417 0.000 1.184 155 Y HN 0.986 9.036 8.280 -0.196 0.113 0.469 156 E N 3.101 123.373 120.200 0.121 0.000 2.165 156 E HA 0.424 4.829 4.350 0.093 0.000 0.266 156 E C -1.239 175.559 176.600 0.331 0.000 0.889 156 E CA -0.828 55.689 56.400 0.195 0.000 0.756 156 E CB 2.472 32.364 29.700 0.320 0.000 1.131 156 E HN 0.817 9.112 8.360 0.065 0.105 0.411 157 V N 4.530 124.562 119.914 0.198 0.000 2.417 157 V HA 0.715 5.296 4.120 0.403 -0.218 0.291 157 V C -1.117 175.082 176.094 0.175 0.000 1.024 157 V CA -0.960 61.503 62.300 0.273 0.000 0.861 157 V CB 2.025 33.955 31.823 0.178 0.000 0.985 157 V HN 0.717 8.932 8.190 0.042 0.000 0.436 158 W N 6.157 127.574 121.300 0.195 0.000 2.736 158 W HA 0.499 5.437 4.660 0.223 -0.144 0.355 158 W C -0.740 175.918 176.519 0.232 0.000 1.102 158 W CA -1.790 55.693 57.345 0.230 0.000 1.164 158 W CB 3.344 32.970 29.460 0.278 0.000 1.422 158 W HN 1.135 9.604 8.180 0.681 0.120 0.572 159 Q N -1.817 118.289 119.800 0.511 0.000 2.359 159 Q HA 0.619 5.363 4.340 0.396 -0.166 0.274 159 Q C -1.209 175.065 176.000 0.456 0.000 1.074 159 Q CA -1.422 54.622 55.803 0.402 0.000 0.810 159 Q CB 5.370 34.245 28.738 0.228 0.000 1.342 159 Q HN 0.326 8.923 8.270 0.544 0.000 0.427 160 K N 3.394 124.017 120.400 0.372 0.000 2.276 160 K HA -0.099 4.011 4.320 -0.350 0.000 0.283 160 K C -0.140 176.436 176.600 -0.039 0.000 1.044 160 K CA 0.161 56.440 56.287 -0.013 0.000 0.944 160 K CB 0.674 33.154 32.500 -0.033 0.000 1.012 160 K HN -0.141 8.332 8.250 0.371 0.000 0.472 161 K N 4.420 124.749 120.400 -0.119 0.000 2.107 161 K HA 0.099 4.417 4.320 -0.004 0.000 0.251 161 K C -0.655 175.904 176.600 -0.068 0.000 1.012 161 K CA -0.001 56.255 56.287 -0.051 0.000 0.920 161 K CB 0.630 33.107 32.500 -0.039 0.000 1.033 161 K HN 0.280 8.388 8.250 -0.236 0.000 0.478 162 A N 0.000 122.801 122.820 -0.032 0.000 2.254 162 A HA 0.000 4.293 4.320 -0.045 0.000 0.244 162 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 162 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 162 A HN 0.000 8.141 8.150 -0.015 0.000 0.486