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 2hm9_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 4.415 4.350 0.108 0.000 0.228 1 T C 0.000 174.853 174.700 0.256 0.000 1.109 1 T CA 0.000 62.208 62.100 0.180 0.000 1.349 1 T CB 0.000 68.984 68.868 0.193 0.000 0.612 2 A N 2.552 125.547 122.820 0.292 0.000 2.435 2 A HA 0.940 5.681 4.320 0.376 -0.195 0.304 2 A C -2.744 175.194 177.584 0.591 0.000 1.064 2 A CA -2.216 50.046 52.037 0.375 0.000 0.727 2 A CB 3.667 22.822 19.000 0.259 0.000 1.284 2 A HN 0.925 9.126 8.150 0.232 0.089 0.415 3 F N 1.397 121.563 119.950 0.359 0.000 2.388 3 F HA 0.278 5.209 4.527 0.674 0.000 0.358 3 F C -1.954 174.172 175.800 0.543 0.000 1.122 3 F CA -1.272 57.052 58.000 0.540 0.000 1.056 3 F CB 2.926 42.236 39.000 0.517 0.000 1.155 3 F HN 0.529 9.216 8.300 0.644 0.000 0.461 4 L N 6.720 128.348 121.223 0.675 0.000 2.316 4 L HA 0.353 4.960 4.340 0.445 0.000 0.280 4 L C -2.420 174.859 176.870 0.682 0.000 1.006 4 L CA -0.858 54.316 54.840 0.556 0.000 0.836 4 L CB 2.432 44.760 42.059 0.449 0.000 1.221 4 L HN -0.163 8.486 8.230 0.698 0.000 0.418 5 W N 3.301 124.800 121.300 0.331 0.000 3.066 5 W HA 0.512 5.329 4.660 0.261 0.000 0.330 5 W C -3.386 173.302 176.519 0.283 0.000 1.253 5 W CA -0.680 56.808 57.345 0.238 0.000 1.187 5 W CB 2.253 31.697 29.460 -0.027 0.000 1.434 5 W HN -0.344 7.944 8.180 0.180 0.000 0.572 6 A N 1.449 124.513 122.820 0.408 0.000 2.355 6 A HA 0.220 4.581 4.320 0.068 0.000 0.317 6 A C -2.224 175.709 177.584 0.582 0.000 1.094 6 A CA -1.460 50.777 52.037 0.333 0.000 0.764 6 A CB 2.353 21.600 19.000 0.411 0.000 1.230 6 A HN -0.026 8.448 8.150 0.541 0.000 0.448 7 Q N 1.889 121.904 119.800 0.359 0.000 2.456 7 Q HA 0.682 5.506 4.340 0.632 -0.105 0.284 7 Q C -1.722 174.272 176.000 -0.009 0.000 1.061 7 Q CA -2.002 54.029 55.803 0.379 0.000 0.799 7 Q CB 4.461 33.507 28.738 0.513 0.000 1.445 7 Q HN 0.870 9.114 8.270 0.140 0.110 0.411 8 D N 1.289 121.671 120.400 -0.029 0.000 2.451 8 D HA 0.190 4.647 4.640 -0.305 0.000 0.259 8 D C 0.322 176.620 176.300 -0.002 0.000 1.201 8 D CA -1.123 52.799 54.000 -0.130 0.000 1.028 8 D CB 2.224 43.038 40.800 0.022 0.000 1.095 8 D HN -0.411 8.086 8.370 0.212 0.000 0.539 9 R N -2.102 118.385 120.500 -0.021 0.000 2.081 9 R HA -0.310 4.020 4.340 -0.016 0.000 0.235 9 R C 1.000 177.319 176.300 0.031 0.000 1.131 9 R CA 2.842 58.937 56.100 -0.008 0.000 0.960 9 R CB -0.363 29.918 30.300 -0.031 0.000 0.856 9 R HN -0.246 7.997 8.270 -0.045 0.000 0.436 10 D N -2.073 118.358 120.400 0.050 0.000 2.117 10 D HA -0.138 4.530 4.640 0.047 0.000 0.197 10 D C 0.789 177.145 176.300 0.093 0.000 0.987 10 D CA 1.683 55.722 54.000 0.066 0.000 0.829 10 D CB 0.375 41.219 40.800 0.074 0.000 0.961 10 D HN -0.345 8.181 8.370 0.050 -0.126 0.460 11 G N -3.679 105.199 108.800 0.129 0.000 2.173 11 G HA2 -0.299 3.776 3.960 0.192 0.000 0.142 11 G HA3 -0.299 3.741 3.960 0.132 0.000 0.142 11 G C -1.662 173.339 174.900 0.168 0.000 1.019 11 G CA -0.422 44.772 45.100 0.157 0.000 0.699 11 G HN 0.193 9.029 8.290 0.138 -0.463 0.495 12 L N 0.107 121.451 121.223 0.203 0.000 2.334 12 L HA 0.353 4.776 4.340 0.138 0.000 0.277 12 L C -0.927 176.135 176.870 0.320 0.000 1.075 12 L CA -0.915 54.050 54.840 0.209 0.000 0.804 12 L CB 1.992 44.173 42.059 0.202 0.000 1.174 12 L HN -0.147 8.548 8.230 0.210 -0.339 0.438 13 I N -2.722 117.964 120.570 0.193 0.000 2.585 13 I HA 0.533 4.958 4.170 0.426 0.000 0.254 13 I C 0.135 176.165 176.117 -0.145 0.000 1.129 13 I CA 0.206 61.612 61.300 0.177 0.000 1.455 13 I CB 1.489 39.534 38.000 0.076 0.000 1.111 13 I HN -0.351 7.922 8.210 0.104 0.000 0.433 14 G N -2.218 106.475 108.800 -0.179 0.000 2.398 14 G HA2 -0.065 3.664 3.960 -0.385 0.000 0.251 14 G HA3 -0.065 3.650 3.960 -0.624 -0.130 0.251 14 G C -3.342 171.370 174.900 -0.314 0.000 1.277 14 G CA -0.025 44.833 45.100 -0.403 0.000 0.927 14 G HN -0.714 7.538 8.290 -0.063 0.000 0.477 15 K N 1.161 121.250 120.400 -0.518 0.000 2.426 15 K HA 0.399 4.597 4.320 -0.203 0.000 0.254 15 K C -0.682 175.710 176.600 -0.346 0.000 0.936 15 K CA -1.455 54.615 56.287 -0.361 0.000 0.801 15 K CB 2.896 35.243 32.500 -0.255 0.000 1.139 15 K HN -0.326 7.421 8.250 -0.838 0.000 0.424 16 D N 4.596 124.914 120.400 -0.137 0.000 2.983 16 D HA -0.354 4.260 4.640 -0.042 0.000 0.225 16 D C -0.397 175.866 176.300 -0.062 0.000 1.174 16 D CA 2.090 56.061 54.000 -0.048 0.000 0.831 16 D CB -0.434 40.402 40.800 0.061 0.000 1.104 16 D HN 0.584 8.887 8.370 -0.111 0.000 0.421 17 G N -4.577 104.139 108.800 -0.139 0.000 2.320 17 G HA2 -0.468 3.424 3.960 -0.113 0.000 0.242 17 G HA3 -0.468 3.449 3.960 -0.070 0.000 0.242 17 G C -0.977 173.831 174.900 -0.153 0.000 1.033 17 G CA 0.382 45.412 45.100 -0.117 0.000 0.620 17 G HN -0.535 7.612 8.290 -0.178 0.036 0.517 18 H N 1.445 120.417 119.070 -0.164 0.000 2.683 18 H HA 0.033 4.463 4.556 -0.211 0.000 0.339 18 H C -0.611 174.509 175.328 -0.346 0.000 1.081 18 H CA -1.349 54.568 56.048 -0.218 0.000 1.432 18 H CB 1.013 30.668 29.762 -0.179 0.000 1.462 18 H HN -0.525 7.595 8.280 -0.099 0.101 0.557 19 L N 5.699 126.685 121.223 -0.394 0.000 2.565 19 L HA -0.022 3.650 4.340 -1.114 0.000 0.275 19 L C -0.065 176.394 176.870 -0.686 0.000 1.137 19 L CA -1.053 53.294 54.840 -0.823 0.000 0.915 19 L CB -0.449 41.135 42.059 -0.791 0.000 1.232 19 L HN 0.457 8.532 8.230 -0.257 0.000 0.473 20 P HA -0.050 4.357 4.420 -0.021 0.000 0.221 20 P C -1.090 176.019 177.300 -0.319 0.000 1.150 20 P CA 0.462 63.348 63.100 -0.357 0.000 0.800 20 P CB 0.532 32.070 31.700 -0.270 0.000 0.787 21 W N -2.630 118.363 121.300 -0.511 0.000 2.315 21 W HA 0.106 4.456 4.660 -0.516 0.000 0.316 21 W C -1.000 175.375 176.519 -0.241 0.000 1.211 21 W CA -2.331 54.593 57.345 -0.701 0.000 1.201 21 W CB 0.192 28.692 29.460 -1.599 0.000 1.184 21 W HN -0.757 6.506 8.180 -1.478 0.030 0.544 22 H N 6.460 125.564 119.070 0.056 0.000 2.818 22 H HA 0.023 4.571 4.556 -0.014 0.000 0.269 22 H C -1.513 173.847 175.328 0.054 0.000 1.277 22 H CA -0.436 55.632 56.048 0.033 0.000 1.290 22 H CB 0.465 30.239 29.762 0.020 0.000 1.479 22 H HN 0.195 8.636 8.280 0.269 0.000 0.507 23 L N 8.738 129.865 121.223 -0.160 0.000 2.506 23 L HA 0.530 4.753 4.340 -0.195 0.000 0.247 23 L C -2.087 174.581 176.870 -0.337 0.000 1.141 23 L CA -3.450 51.256 54.840 -0.222 0.000 0.973 23 L CB 1.431 43.361 42.059 -0.215 0.000 1.319 23 L HN 0.021 8.215 8.230 -0.060 0.000 0.455 24 P HA -0.333 3.709 4.420 -0.630 0.000 0.218 24 P C 1.064 178.015 177.300 -0.582 0.000 1.147 24 P CA 2.668 65.421 63.100 -0.579 0.000 0.827 24 P CB 0.008 31.447 31.700 -0.434 0.000 0.778 25 D N -5.275 114.998 120.400 -0.211 0.000 2.084 25 D HA -0.332 4.410 4.640 0.170 0.000 0.196 25 D C 1.519 177.933 176.300 0.188 0.000 0.985 25 D CA 4.242 58.290 54.000 0.081 0.000 0.826 25 D CB 0.067 41.026 40.800 0.265 0.000 0.978 25 D HN 0.104 8.321 8.370 -0.186 0.041 0.456 26 D N 0.268 120.653 120.400 -0.025 0.000 2.144 26 D HA -0.214 4.732 4.640 0.511 0.000 0.199 26 D C 2.267 178.737 176.300 0.284 0.000 0.984 26 D CA 2.889 56.986 54.000 0.161 0.000 0.834 26 D CB 0.239 40.943 40.800 -0.160 0.000 0.955 26 D HN -0.538 7.652 8.370 -0.300 0.000 0.465 27 L N -0.821 120.446 121.223 0.073 0.000 2.046 27 L HA -0.435 3.991 4.340 0.143 0.000 0.208 27 L C 2.340 179.331 176.870 0.202 0.000 1.077 27 L CA 3.078 57.967 54.840 0.080 0.000 0.747 27 L CB -0.415 41.583 42.059 -0.102 0.000 0.896 27 L HN 0.192 8.366 8.230 -0.071 0.013 0.432 28 H N -1.303 117.856 119.070 0.148 0.000 2.352 28 H HA -0.314 4.288 4.556 0.076 0.000 0.299 28 H C 2.341 177.744 175.328 0.125 0.000 1.097 28 H CA 2.643 58.761 56.048 0.117 0.000 1.311 28 H CB -0.474 29.355 29.762 0.111 0.000 1.377 28 H HN -0.285 7.891 8.280 -0.041 0.079 0.504 29 Y N 1.129 121.557 120.300 0.214 0.000 2.128 29 Y HA -0.438 4.109 4.550 -0.005 0.000 0.284 29 Y C 0.864 176.811 175.900 0.079 0.000 1.154 29 Y CA 2.969 61.108 58.100 0.065 0.000 1.149 29 Y CB -0.704 37.734 38.460 -0.036 0.000 0.976 29 Y HN -0.436 8.037 8.280 0.481 0.096 0.505 30 F N 0.399 120.181 119.950 -0.279 0.000 2.102 30 F HA -0.469 3.646 4.527 -0.686 0.000 0.298 30 F C 1.378 177.059 175.800 -0.199 0.000 1.105 30 F CA 3.534 61.327 58.000 -0.346 0.000 1.239 30 F CB 0.076 39.039 39.000 -0.062 0.000 0.991 30 F HN -0.433 8.073 8.300 0.343 0.000 0.474 31 R N 0.149 120.517 120.500 -0.220 0.000 2.081 31 R HA -0.377 3.663 4.340 -0.500 0.000 0.235 31 R C 0.997 177.135 176.300 -0.270 0.000 1.131 31 R CA 2.701 58.638 56.100 -0.273 0.000 0.960 31 R CB -0.002 30.303 30.300 0.009 0.000 0.856 31 R HN -0.314 8.030 8.270 0.123 0.000 0.436 32 A N -3.234 119.473 122.820 -0.188 0.000 1.933 32 A HA -0.083 4.165 4.320 -0.121 0.000 0.218 32 A C 2.933 180.390 177.584 -0.211 0.000 1.175 32 A CA 2.328 54.272 52.037 -0.156 0.000 0.628 32 A CB -0.062 18.887 19.000 -0.085 0.000 0.814 32 A HN -0.107 7.967 8.150 -0.125 0.000 0.444 33 Q N -3.660 115.939 119.800 -0.334 0.000 2.167 33 Q HA -0.254 3.967 4.340 -0.198 0.000 0.202 33 Q C 1.842 177.684 176.000 -0.263 0.000 0.970 33 Q CA 2.703 58.324 55.803 -0.304 0.000 0.855 33 Q CB 0.120 28.597 28.738 -0.435 0.000 0.911 33 Q HN -0.271 7.735 8.270 -0.440 0.000 0.438 34 T N -5.583 108.749 114.554 -0.369 0.000 3.169 34 T HA -0.068 4.149 4.350 -0.222 0.000 0.250 34 T C -0.294 174.296 174.700 -0.184 0.000 1.111 34 T CA 0.193 62.113 62.100 -0.299 0.000 1.010 34 T CB -0.003 68.589 68.868 -0.460 0.000 0.984 34 T HN -0.585 7.244 8.240 -0.498 0.113 0.537 35 V N -1.420 118.402 119.914 -0.155 0.000 2.432 35 V HA -0.015 4.051 4.120 -0.091 0.000 0.271 35 V C -0.187 175.864 176.094 -0.072 0.000 1.046 35 V CA 0.066 62.306 62.300 -0.099 0.000 0.945 35 V CB -0.331 31.441 31.823 -0.086 0.000 0.992 35 V HN -0.767 7.127 8.190 -0.176 0.190 0.471 36 G N 5.663 114.428 108.800 -0.058 0.000 2.143 36 G HA2 -0.394 3.543 3.960 -0.039 0.000 0.248 36 G HA3 -0.394 3.545 3.960 -0.035 0.000 0.248 36 G C -1.295 173.581 174.900 -0.041 0.000 0.991 36 G CA 0.457 45.531 45.100 -0.043 0.000 0.689 36 G HN 0.127 8.381 8.290 -0.060 0.000 0.522 37 K N -1.569 118.798 120.400 -0.054 0.000 2.477 37 K HA 0.340 4.710 4.320 -0.028 -0.066 0.255 37 K C -1.755 174.812 176.600 -0.055 0.000 0.952 37 K CA -1.514 54.747 56.287 -0.043 0.000 0.826 37 K CB 3.486 35.963 32.500 -0.038 0.000 1.331 37 K HN -0.988 7.182 8.250 -0.068 0.039 0.437 38 I N 1.587 122.134 120.570 -0.039 0.000 2.496 38 I HA 0.108 4.402 4.170 -0.074 -0.169 0.285 38 I C -0.839 175.241 176.117 -0.061 0.000 1.080 38 I CA 0.304 61.572 61.300 -0.052 0.000 1.404 38 I CB 0.560 38.552 38.000 -0.013 0.000 1.403 38 I HN 0.171 8.371 8.210 -0.018 0.000 0.539 39 M N 7.648 127.194 119.600 -0.091 0.000 2.530 39 M HA 0.912 5.572 4.480 -0.056 -0.214 0.307 39 M C -2.393 173.827 176.300 -0.133 0.000 1.161 39 M CA -1.715 53.536 55.300 -0.082 0.000 0.903 39 M CB 4.751 37.319 32.600 -0.054 0.000 1.711 39 M HN 0.561 8.786 8.290 -0.108 0.000 0.451 40 V N 4.289 124.120 119.914 -0.138 0.000 2.448 40 V HA 0.612 4.763 4.120 -0.206 -0.155 0.295 40 V C -1.552 174.428 176.094 -0.191 0.000 1.025 40 V CA -2.078 60.110 62.300 -0.186 0.000 0.859 40 V CB 1.813 33.513 31.823 -0.206 0.000 0.988 40 V HN 0.948 8.974 8.190 -0.103 0.102 0.431 41 V N 4.145 123.935 119.914 -0.207 0.000 2.540 41 V HA 0.809 4.952 4.120 -0.217 -0.153 0.302 41 V C -0.844 175.133 176.094 -0.196 0.000 1.035 41 V CA -3.644 58.528 62.300 -0.213 0.000 0.873 41 V CB 2.586 34.247 31.823 -0.271 0.000 0.992 41 V HN 1.093 9.045 8.190 -0.212 0.111 0.428 42 G N 4.575 113.250 108.800 -0.209 0.000 2.634 42 G HA2 0.180 4.238 3.960 -0.202 0.000 0.255 42 G HA3 0.180 4.001 3.960 -0.230 0.000 0.255 42 G C -0.497 174.299 174.900 -0.173 0.000 1.205 42 G CA -0.744 44.233 45.100 -0.206 0.000 0.884 42 G HN 0.710 8.785 8.290 -0.235 0.074 0.549 43 R N 1.965 122.317 120.500 -0.247 0.000 2.081 43 R HA -0.374 3.840 4.340 -0.210 0.000 0.235 43 R C 2.117 178.328 176.300 -0.149 0.000 1.131 43 R CA 2.859 58.768 56.100 -0.318 0.000 0.960 43 R CB -0.334 29.509 30.300 -0.761 0.000 0.856 43 R HN -0.207 7.890 8.270 -0.288 0.000 0.436 44 R N -2.103 118.298 120.500 -0.165 0.000 2.105 44 R HA -0.285 4.007 4.340 -0.079 0.000 0.239 44 R C 1.817 178.089 176.300 -0.047 0.000 1.135 44 R CA 3.729 59.771 56.100 -0.097 0.000 0.967 44 R CB -0.733 29.502 30.300 -0.108 0.000 0.861 44 R HN 0.370 8.511 8.270 -0.215 0.000 0.442 45 T N -0.294 114.234 114.554 -0.044 0.000 2.746 45 T HA -0.351 4.024 4.350 0.042 0.000 0.267 45 T C 1.336 176.081 174.700 0.075 0.000 1.039 45 T CA 5.025 67.135 62.100 0.018 0.000 1.142 45 T CB -0.595 68.254 68.868 -0.031 0.000 0.866 45 T HN -0.230 7.832 8.240 -0.089 0.124 0.444 46 Y N 1.310 121.572 120.300 -0.063 0.000 2.181 46 Y HA -0.517 3.974 4.550 -0.098 0.000 0.284 46 Y C 0.246 176.184 175.900 0.062 0.000 1.179 46 Y CA 3.201 61.284 58.100 -0.028 0.000 1.179 46 Y CB -0.483 37.980 38.460 0.005 0.000 0.973 46 Y HN -0.270 7.986 8.280 0.108 0.089 0.519 47 E N -4.986 115.004 120.200 -0.350 0.000 2.230 47 E HA -0.168 3.773 4.350 -0.681 0.000 0.192 47 E C 0.931 177.438 176.600 -0.156 0.000 0.987 47 E CA 1.514 57.671 56.400 -0.405 0.000 0.841 47 E CB 0.120 29.673 29.700 -0.244 0.000 0.783 47 E HN -0.551 7.640 8.360 -0.114 0.101 0.481 48 S N -0.977 114.699 115.700 -0.041 0.000 2.436 48 S HA -0.063 4.397 4.470 -0.017 0.000 0.228 48 S C 0.314 174.944 174.600 0.051 0.000 1.014 48 S CA 1.694 59.900 58.200 0.011 0.000 0.950 48 S CB 0.557 63.774 63.200 0.028 0.000 0.784 48 S HN -0.551 7.634 8.310 -0.025 0.110 0.504 49 F N 2.479 122.380 119.950 -0.081 0.000 2.595 49 F HA -0.121 4.379 4.527 -0.045 0.000 0.359 49 F C -0.822 174.954 175.800 -0.041 0.000 1.147 49 F CA -0.167 57.810 58.000 -0.039 0.000 1.341 49 F CB 0.498 39.510 39.000 0.021 0.000 1.104 49 F HN 0.005 8.366 8.300 0.267 0.099 0.603 50 P HA -0.094 4.285 4.420 -0.068 0.000 0.217 50 P C -0.647 176.670 177.300 0.028 0.000 1.154 50 P CA 1.478 64.534 63.100 -0.074 0.000 0.841 50 P CB 0.741 32.359 31.700 -0.137 0.000 0.788 51 K N -1.018 119.451 120.400 0.115 0.000 2.587 51 K HA 0.104 4.504 4.320 0.134 0.000 0.256 51 K C -1.816 174.949 176.600 0.274 0.000 0.974 51 K CA 0.185 56.566 56.287 0.157 0.000 0.855 51 K CB 0.802 33.356 32.500 0.091 0.000 1.292 51 K HN -0.505 7.814 8.250 0.115 0.000 0.444 52 R N 3.456 124.101 120.500 0.242 0.000 2.854 52 R HA 0.562 5.043 4.340 0.233 0.000 0.271 52 R C -2.097 174.276 176.300 0.122 0.000 0.994 52 R CA -2.718 53.507 56.100 0.208 0.000 0.945 52 R CB -0.087 30.320 30.300 0.179 0.000 1.194 52 R HN 0.069 8.457 8.270 0.196 0.000 0.476 53 P HA 0.128 4.582 4.420 0.056 0.000 0.284 53 P C -1.614 175.735 177.300 0.082 0.000 1.292 53 P CA -0.714 62.422 63.100 0.060 0.000 0.800 53 P CB 1.439 33.145 31.700 0.010 0.000 1.188 54 L N -1.787 119.481 121.223 0.075 0.000 2.357 54 L HA 0.351 4.744 4.340 0.089 0.000 0.273 54 L C -0.961 175.925 176.870 0.028 0.000 1.080 54 L CA -2.100 52.783 54.840 0.072 0.000 0.803 54 L CB 0.489 42.599 42.059 0.085 0.000 1.174 54 L HN 0.196 8.455 8.230 0.048 0.000 0.443 55 P HA 0.151 4.575 4.420 0.006 0.000 0.285 55 P C -0.565 176.731 177.300 -0.006 0.000 1.259 55 P CA -0.187 62.917 63.100 0.007 0.000 0.794 55 P CB 0.575 32.281 31.700 0.010 0.000 0.940 56 E N -3.278 116.915 120.200 -0.011 0.000 2.791 56 E HA -0.437 3.903 4.350 -0.017 0.000 0.271 56 E C -1.019 175.564 176.600 -0.029 0.000 1.044 56 E CA 1.264 57.653 56.400 -0.018 0.000 0.814 56 E CB -1.500 28.190 29.700 -0.017 0.000 1.400 56 E HN 0.497 8.852 8.360 -0.008 0.000 0.423 57 R N -4.078 116.403 120.500 -0.032 0.000 2.808 57 R HA 0.347 4.655 4.340 -0.053 0.000 0.272 57 R C -0.917 175.350 176.300 -0.055 0.000 0.995 57 R CA -1.630 54.441 56.100 -0.047 0.000 0.917 57 R CB 2.976 33.247 30.300 -0.048 0.000 1.217 57 R HN -0.714 7.511 8.270 -0.025 0.030 0.471 58 T N 3.551 118.062 114.554 -0.073 0.000 2.874 58 T HA 0.270 4.574 4.350 -0.076 0.000 0.321 58 T C -1.576 173.057 174.700 -0.112 0.000 1.075 58 T CA -0.568 61.480 62.100 -0.087 0.000 0.966 58 T CB 0.288 69.099 68.868 -0.095 0.000 1.001 58 T HN 0.101 8.295 8.240 -0.076 0.000 0.476 59 N N 6.901 125.528 118.700 -0.121 0.000 2.443 59 N HA 0.464 5.241 4.740 -0.159 -0.133 0.295 59 N C -1.803 173.584 175.510 -0.204 0.000 1.076 59 N CA -0.145 52.810 53.050 -0.159 0.000 0.919 59 N CB 3.052 41.444 38.487 -0.159 0.000 1.176 59 N HN 0.368 8.687 8.380 -0.102 0.000 0.487 60 V N 2.885 122.656 119.914 -0.238 0.000 2.588 60 V HA 0.199 4.273 4.120 -0.269 -0.115 0.304 60 V C -1.656 174.297 176.094 -0.235 0.000 1.042 60 V CA -1.047 61.089 62.300 -0.273 0.000 0.877 60 V CB 3.180 34.784 31.823 -0.366 0.000 0.996 60 V HN 0.410 8.465 8.190 -0.224 0.000 0.425 61 V N 7.020 126.806 119.914 -0.214 0.000 2.364 61 V HA 0.533 4.766 4.120 -0.179 -0.220 0.272 61 V C -1.406 174.591 176.094 -0.161 0.000 1.036 61 V CA -0.858 61.334 62.300 -0.179 0.000 0.880 61 V CB 0.632 32.356 31.823 -0.165 0.000 0.991 61 V HN 0.966 8.806 8.190 -0.217 0.219 0.460 62 L N 9.092 130.230 121.223 -0.142 0.000 2.296 62 L HA 0.783 5.260 4.340 -0.101 -0.198 0.286 62 L C -1.768 175.057 176.870 -0.074 0.000 1.023 62 L CA -1.613 53.170 54.840 -0.094 0.000 0.812 62 L CB 2.935 44.960 42.059 -0.057 0.000 1.223 62 L HN 0.924 8.945 8.230 -0.156 0.115 0.421 63 T N 3.863 118.443 114.554 0.042 0.000 2.906 63 T HA 0.426 4.690 4.350 -0.143 0.000 0.295 63 T C 0.087 174.891 174.700 0.174 0.000 1.061 63 T CA -2.487 59.623 62.100 0.018 0.000 1.000 63 T CB 2.497 71.353 68.868 -0.020 0.000 1.103 63 T HN -0.259 8.057 8.240 0.128 0.000 0.486 64 H N 2.951 122.006 119.070 -0.024 0.000 2.357 64 H HA -0.118 4.431 4.556 -0.013 0.000 0.301 64 H C 0.475 175.782 175.328 -0.035 0.000 1.082 64 H CA 1.724 57.756 56.048 -0.026 0.000 1.342 64 H CB 0.466 30.198 29.762 -0.051 0.000 1.389 64 H HN 0.410 8.650 8.280 -0.068 0.000 0.511 65 Q N -2.159 117.678 119.800 0.062 0.000 2.256 65 Q HA 0.146 4.445 4.340 -0.069 0.000 0.257 65 Q C 0.132 175.934 176.000 -0.331 0.000 0.936 65 Q CA -1.516 54.246 55.803 -0.069 0.000 0.903 65 Q CB 1.186 29.916 28.738 -0.013 0.000 1.263 65 Q HN -0.696 7.615 8.270 0.068 0.000 0.440 66 E N 4.074 123.957 120.200 -0.528 0.000 2.511 66 E HA -0.294 2.347 4.350 -2.849 0.000 0.196 66 E C -0.245 176.115 176.600 -0.399 0.000 1.066 66 E CA 1.870 57.647 56.400 -1.038 0.000 0.871 66 E CB -0.098 29.309 29.700 -0.489 0.000 0.863 66 E HN 0.512 8.691 8.360 -0.301 0.000 0.520 67 D N -0.704 119.587 120.400 -0.182 0.000 2.144 67 D HA -0.242 4.359 4.640 -0.064 0.000 0.200 67 D C 0.071 176.362 176.300 -0.015 0.000 0.978 67 D CA 1.197 55.159 54.000 -0.063 0.000 0.833 67 D CB -0.280 40.506 40.800 -0.023 0.000 0.961 67 D HN -0.190 8.008 8.370 -0.167 0.072 0.470 68 Y N -0.189 120.058 120.300 -0.089 0.000 2.411 68 Y HA -0.166 4.373 4.550 -0.019 0.000 0.333 68 Y C -1.611 174.302 175.900 0.021 0.000 1.186 68 Y CA 1.483 59.569 58.100 -0.023 0.000 1.381 68 Y CB 0.878 39.337 38.460 -0.003 0.000 1.273 68 Y HN -0.847 7.471 8.280 0.090 0.016 0.546 69 Q N 2.683 122.407 119.800 -0.128 0.000 2.423 69 Q HA 0.191 4.584 4.340 0.089 0.000 0.278 69 Q C -2.120 173.769 176.000 -0.184 0.000 1.097 69 Q CA -1.076 54.692 55.803 -0.059 0.000 0.809 69 Q CB 3.909 32.583 28.738 -0.107 0.000 1.391 69 Q HN -0.170 7.707 8.270 -0.655 0.000 0.428 70 A N 1.592 124.302 122.820 -0.184 0.000 2.475 70 A HA 0.294 4.208 4.320 -0.677 0.000 0.301 70 A C -1.632 175.786 177.584 -0.276 0.000 1.059 70 A CA -0.741 51.059 52.037 -0.395 0.000 0.710 70 A CB 2.316 21.094 19.000 -0.369 0.000 1.288 70 A HN 0.174 8.258 8.150 -0.110 0.000 0.408 71 Q N 2.972 122.599 119.800 -0.288 0.000 2.293 71 Q HA 0.130 4.404 4.340 -0.109 0.000 0.261 71 Q C 0.125 176.078 176.000 -0.078 0.000 0.960 71 Q CA -0.357 55.370 55.803 -0.126 0.000 0.882 71 Q CB 0.796 29.499 28.738 -0.059 0.000 1.275 71 Q HN 0.275 8.269 8.270 -0.459 0.000 0.445 72 G N 1.099 109.863 108.800 -0.060 0.000 2.258 72 G HA2 -0.302 3.641 3.960 -0.028 0.000 0.233 72 G HA3 -0.302 3.648 3.960 -0.016 0.000 0.233 72 G C -2.265 172.590 174.900 -0.076 0.000 1.006 72 G CA 0.112 45.188 45.100 -0.042 0.000 0.620 72 G HN 0.441 8.694 8.290 -0.061 0.000 0.511 73 A N -0.990 121.761 122.820 -0.116 0.000 2.393 73 A HA 0.486 4.884 4.320 -0.140 -0.162 0.306 73 A C -0.917 176.569 177.584 -0.163 0.000 1.050 73 A CA -0.949 50.998 52.037 -0.150 0.000 0.724 73 A CB 2.779 21.668 19.000 -0.184 0.000 1.248 73 A HN -0.631 7.348 8.150 -0.127 0.094 0.424 74 V N 3.174 122.977 119.914 -0.184 0.000 2.617 74 V HA -0.155 3.882 4.120 -0.137 0.000 0.304 74 V C -0.185 175.777 176.094 -0.219 0.000 1.040 74 V CA 0.762 62.947 62.300 -0.192 0.000 1.149 74 V CB 0.742 32.413 31.823 -0.253 0.000 0.914 74 V HN 0.178 8.252 8.190 -0.194 0.000 0.487 75 V N 8.384 128.181 119.914 -0.194 0.000 2.364 75 V HA 0.564 4.856 4.120 -0.229 -0.309 0.272 75 V C 0.263 176.123 176.094 -0.390 0.000 1.036 75 V CA -0.612 61.539 62.300 -0.247 0.000 0.880 75 V CB 0.631 32.355 31.823 -0.166 0.000 0.991 75 V HN 0.185 8.283 8.190 -0.153 0.000 0.460 76 V N 4.547 124.213 119.914 -0.412 0.000 2.531 76 V HA 0.476 4.344 4.120 -0.419 0.000 0.301 76 V C -0.710 175.159 176.094 -0.374 0.000 1.034 76 V CA -1.639 60.430 62.300 -0.384 0.000 0.865 76 V CB 3.053 34.770 31.823 -0.178 0.000 0.995 76 V HN 0.182 8.181 8.190 -0.319 0.000 0.424 77 H N 4.195 123.283 119.070 0.030 0.000 2.652 77 H HA 0.461 5.230 4.556 0.040 -0.189 0.274 77 H C -0.566 174.792 175.328 0.049 0.000 1.021 77 H CA -0.846 55.226 56.048 0.040 0.000 1.187 77 H CB 0.897 30.681 29.762 0.038 0.000 1.505 77 H HN 0.372 8.454 8.280 -0.331 0.000 0.530 78 D N 0.485 120.957 120.400 0.119 0.000 2.280 78 D HA 0.120 4.827 4.640 0.112 0.000 0.236 78 D C 0.455 176.849 176.300 0.157 0.000 1.082 78 D CA -1.119 52.954 54.000 0.121 0.000 0.834 78 D CB 0.993 41.861 40.800 0.112 0.000 1.100 78 D HN -0.264 8.086 8.370 0.058 0.055 0.486 79 V N 5.481 125.486 119.914 0.151 0.000 2.343 79 V HA -0.481 3.832 4.120 0.322 0.000 0.247 79 V C 1.084 177.447 176.094 0.448 0.000 1.051 79 V CA 4.140 66.584 62.300 0.240 0.000 1.036 79 V CB 0.146 31.975 31.823 0.010 0.000 0.654 79 V HN 0.586 8.835 8.190 0.098 0.000 0.451 80 A N -0.478 122.536 122.820 0.323 0.000 1.933 80 A HA -0.201 4.415 4.320 0.494 0.000 0.218 80 A C 1.865 179.627 177.584 0.296 0.000 1.175 80 A CA 3.050 55.292 52.037 0.342 0.000 0.628 80 A CB -1.187 17.936 19.000 0.204 0.000 0.814 80 A HN 0.094 8.377 8.150 0.222 0.000 0.444 81 A N -0.788 122.162 122.820 0.217 0.000 1.933 81 A HA -0.175 4.247 4.320 0.170 0.000 0.218 81 A C 2.469 180.162 177.584 0.180 0.000 1.175 81 A CA 2.775 54.917 52.037 0.176 0.000 0.628 81 A CB -0.945 18.131 19.000 0.128 0.000 0.814 81 A HN 0.189 8.354 8.150 0.197 0.104 0.444 82 V N -1.274 118.725 119.914 0.143 0.000 2.343 82 V HA -0.523 3.580 4.120 -0.028 0.000 0.247 82 V C 2.043 178.083 176.094 -0.090 0.000 1.051 82 V CA 4.796 67.076 62.300 -0.033 0.000 1.036 82 V CB -0.623 31.110 31.823 -0.150 0.000 0.654 82 V HN -0.491 7.737 8.190 0.208 0.087 0.451 83 F N -0.463 119.482 119.950 -0.009 0.000 2.102 83 F HA -0.323 4.136 4.527 -0.113 0.000 0.298 83 F C 2.307 178.134 175.800 0.045 0.000 1.105 83 F CA 3.724 61.713 58.000 -0.017 0.000 1.239 83 F CB -0.968 38.070 39.000 0.063 0.000 0.991 83 F HN -0.778 7.631 8.300 0.181 0.000 0.474 84 A N -0.963 122.024 122.820 0.278 0.000 1.933 84 A HA -0.341 4.068 4.320 0.149 0.000 0.218 84 A C 1.732 179.405 177.584 0.148 0.000 1.175 84 A CA 2.985 55.127 52.037 0.175 0.000 0.628 84 A CB -1.091 17.993 19.000 0.140 0.000 0.814 84 A HN 0.045 8.374 8.150 0.299 0.000 0.444 85 Y N -0.175 120.161 120.300 0.061 0.000 2.145 85 Y HA -0.527 4.066 4.550 0.072 0.000 0.286 85 Y C 1.725 177.673 175.900 0.080 0.000 1.145 85 Y CA 4.276 62.410 58.100 0.057 0.000 1.148 85 Y CB 0.001 38.470 38.460 0.016 0.000 0.981 85 Y HN -0.031 8.327 8.280 0.286 0.093 0.507 86 A N -2.160 120.816 122.820 0.260 0.000 1.933 86 A HA -0.385 4.072 4.320 0.228 0.000 0.218 86 A C 1.264 178.932 177.584 0.139 0.000 1.175 86 A CA 2.739 54.887 52.037 0.186 0.000 0.628 86 A CB -0.592 18.472 19.000 0.106 0.000 0.814 86 A HN -0.407 7.877 8.150 0.224 0.000 0.444 87 K N -2.500 117.972 120.400 0.120 0.000 2.097 87 K HA -0.285 4.080 4.320 0.076 0.000 0.206 87 K C 2.488 179.092 176.600 0.006 0.000 1.049 87 K CA 2.149 58.479 56.287 0.072 0.000 0.933 87 K CB -0.120 32.424 32.500 0.074 0.000 0.717 87 K HN -0.438 7.807 8.250 0.150 0.096 0.442 88 Q N -3.341 116.434 119.800 -0.041 0.000 2.124 88 Q HA -0.215 4.030 4.340 -0.158 0.000 0.202 88 Q C 0.883 176.724 176.000 -0.266 0.000 0.977 88 Q CA 2.632 58.327 55.803 -0.179 0.000 0.850 88 Q CB 0.830 29.396 28.738 -0.288 0.000 0.901 88 Q HN -0.456 7.696 8.270 -0.009 0.113 0.429 89 H N -2.115 116.917 119.070 -0.065 0.000 2.482 89 H HA 0.406 4.938 4.556 -0.040 0.000 0.231 89 H C -1.137 174.194 175.328 0.004 0.000 1.612 89 H CA -2.654 53.375 56.048 -0.031 0.000 1.279 89 H CB -0.109 29.644 29.762 -0.015 0.000 1.562 89 H HN -0.741 7.503 8.280 0.086 0.087 0.553 90 P HA -0.101 4.358 4.420 0.065 0.000 0.218 90 P C 0.222 177.560 177.300 0.064 0.000 1.149 90 P CA 1.746 64.878 63.100 0.054 0.000 0.817 90 P CB 0.198 31.911 31.700 0.022 0.000 0.785 91 D N -3.190 117.252 120.400 0.070 0.000 2.144 91 D HA -0.099 4.570 4.640 0.047 0.000 0.199 91 D C -0.110 176.230 176.300 0.068 0.000 0.984 91 D CA 1.751 55.790 54.000 0.065 0.000 0.834 91 D CB -0.064 40.777 40.800 0.068 0.000 0.955 91 D HN 0.481 8.864 8.370 0.070 0.029 0.465 92 Q N -0.924 118.931 119.800 0.092 0.000 2.293 92 Q HA 0.027 4.392 4.340 0.042 0.000 0.261 92 Q C -1.200 174.840 176.000 0.068 0.000 0.960 92 Q CA -0.399 55.441 55.803 0.062 0.000 0.882 92 Q CB 1.653 30.410 28.738 0.032 0.000 1.275 92 Q HN -0.705 7.532 8.270 0.136 0.115 0.445 93 E N 2.788 123.018 120.200 0.051 0.000 2.373 93 E HA 0.034 4.428 4.350 0.074 0.000 0.263 93 E C -1.002 175.627 176.600 0.048 0.000 1.073 93 E CA -0.940 55.496 56.400 0.060 0.000 0.894 93 E CB 0.998 30.735 29.700 0.062 0.000 1.008 93 E HN 0.195 8.578 8.360 0.038 0.000 0.420 94 L N 2.317 123.573 121.223 0.055 0.000 2.282 94 L HA 0.512 5.061 4.340 0.001 -0.209 0.288 94 L C -1.037 175.859 176.870 0.044 0.000 1.033 94 L CA -0.216 54.636 54.840 0.019 0.000 0.807 94 L CB 1.870 43.917 42.059 -0.020 0.000 1.209 94 L HN 0.174 8.448 8.230 0.073 0.000 0.423 95 V N 6.688 126.619 119.914 0.029 0.000 2.540 95 V HA 0.457 4.777 4.120 0.166 -0.100 0.302 95 V C -1.435 174.690 176.094 0.052 0.000 1.035 95 V CA -1.410 60.946 62.300 0.093 0.000 0.873 95 V CB 3.945 35.825 31.823 0.094 0.000 0.992 95 V HN 0.980 9.055 8.190 -0.008 0.110 0.428 96 I N 6.143 126.767 120.570 0.091 0.000 2.291 96 I HA 0.221 4.403 4.170 -0.176 -0.118 0.292 96 I C 0.013 176.063 176.117 -0.111 0.000 1.064 96 I CA -2.349 58.876 61.300 -0.126 0.000 1.269 96 I CB -1.462 36.351 38.000 -0.311 0.000 1.418 96 I HN 1.177 9.407 8.210 0.230 0.118 0.485 97 A N 6.649 129.425 122.820 -0.073 0.000 2.168 97 A HA 0.075 4.628 4.320 0.389 0.000 0.215 97 A C -0.197 177.306 177.584 -0.135 0.000 1.152 97 A CA 0.829 52.941 52.037 0.125 0.000 0.716 97 A CB 0.882 20.048 19.000 0.277 0.000 0.794 97 A HN 0.716 8.702 8.150 -0.101 0.103 0.465 98 G N -3.316 105.044 108.800 -0.734 0.000 2.353 98 G HA2 -0.176 2.598 3.960 -1.975 0.000 0.615 98 G HA3 -0.176 3.575 3.960 -0.347 0.000 0.615 98 G C -1.439 173.135 174.900 -0.543 0.000 1.280 98 G CA -1.000 43.570 45.100 -0.883 0.000 1.000 98 G HN -0.973 6.763 8.290 -0.813 0.066 0.516 99 G N -1.587 106.993 108.800 -0.366 0.000 2.509 99 G HA2 -0.002 3.870 3.960 -0.146 0.000 0.269 99 G HA3 -0.002 3.869 3.960 -0.148 0.000 0.269 99 G C -0.103 174.700 174.900 -0.162 0.000 1.416 99 G CA -0.886 44.078 45.100 -0.227 0.000 1.052 99 G HN 0.065 8.178 8.290 -0.296 0.000 0.542 100 A N -0.644 122.212 122.820 0.060 0.000 1.933 100 A HA -0.287 4.267 4.320 0.390 0.000 0.218 100 A C 1.857 179.465 177.584 0.040 0.000 1.175 100 A CA 3.282 55.403 52.037 0.140 0.000 0.628 100 A CB -0.543 18.475 19.000 0.030 0.000 0.814 100 A HN 0.400 8.564 8.150 0.022 0.000 0.444 101 Q N -1.605 118.166 119.800 -0.048 0.000 2.084 101 Q HA -0.244 4.090 4.340 -0.009 0.000 0.202 101 Q C 2.029 177.991 176.000 -0.062 0.000 0.978 101 Q CA 2.918 58.687 55.803 -0.057 0.000 0.844 101 Q CB -0.816 27.836 28.738 -0.145 0.000 0.898 101 Q HN 0.169 8.381 8.270 -0.078 0.011 0.426 102 I N -1.557 118.921 120.570 -0.154 0.000 2.252 102 I HA -0.344 3.749 4.170 -0.128 0.000 0.245 102 I C 2.207 178.253 176.117 -0.117 0.000 1.102 102 I CA 1.924 63.116 61.300 -0.181 0.000 1.385 102 I CB -1.514 36.304 38.000 -0.303 0.000 1.064 102 I HN -0.305 7.697 8.210 -0.197 0.090 0.414 103 F N -0.035 119.839 119.950 -0.126 0.000 2.134 103 F HA -0.394 3.952 4.527 -0.303 0.000 0.299 103 F C 1.990 177.881 175.800 0.152 0.000 1.097 103 F CA 3.802 61.708 58.000 -0.157 0.000 1.264 103 F CB -0.840 37.941 39.000 -0.366 0.000 1.001 103 F HN 0.520 8.510 8.300 -0.192 0.194 0.479 104 T N -0.962 113.721 114.554 0.215 0.000 2.746 104 T HA -0.466 3.971 4.350 0.144 0.000 0.267 104 T C 1.914 176.666 174.700 0.087 0.000 1.039 104 T CA 3.593 65.770 62.100 0.128 0.000 1.142 104 T CB -0.773 68.126 68.868 0.050 0.000 0.866 104 T HN 0.295 8.515 8.240 0.153 0.112 0.444 105 A N 1.635 124.451 122.820 -0.007 0.000 1.933 105 A HA -0.181 4.053 4.320 -0.143 0.000 0.218 105 A C 1.040 178.477 177.584 -0.246 0.000 1.175 105 A CA 2.478 54.394 52.037 -0.203 0.000 0.628 105 A CB -0.359 18.400 19.000 -0.400 0.000 0.814 105 A HN -0.475 7.673 8.150 -0.003 0.000 0.444 106 F N -4.619 115.445 119.950 0.191 0.000 2.653 106 F HA 0.105 4.787 4.527 0.259 0.000 0.304 106 F C 1.099 177.124 175.800 0.374 0.000 1.092 106 F CA -0.502 57.645 58.000 0.246 0.000 1.279 106 F CB 0.420 39.478 39.000 0.095 0.000 1.044 106 F HN -0.729 7.681 8.300 0.183 0.000 0.564 107 K N 1.290 121.984 120.400 0.490 0.000 2.097 107 K HA -0.306 4.019 4.320 0.009 0.000 0.206 107 K C 1.325 177.988 176.600 0.104 0.000 1.049 107 K CA 2.952 59.377 56.287 0.231 0.000 0.933 107 K CB -0.480 32.122 32.500 0.171 0.000 0.717 107 K HN -0.147 8.162 8.250 0.401 0.182 0.442 108 D N -1.716 118.794 120.400 0.183 0.000 2.144 108 D HA -0.226 4.501 4.640 0.145 0.000 0.199 108 D C -0.312 176.116 176.300 0.213 0.000 0.984 108 D CA 2.575 56.677 54.000 0.170 0.000 0.834 108 D CB 0.220 41.103 40.800 0.137 0.000 0.955 108 D HN 0.019 8.511 8.370 0.202 0.000 0.465 109 D N -2.598 117.995 120.400 0.322 0.000 3.058 109 D HA 0.200 4.969 4.640 0.214 0.000 0.272 109 D C -1.888 174.639 176.300 0.379 0.000 1.350 109 D CA -0.035 54.170 54.000 0.341 0.000 0.863 109 D CB -0.156 40.897 40.800 0.422 0.000 1.064 109 D HN -0.689 7.907 8.370 0.406 0.018 0.488 110 V N -1.780 118.299 119.914 0.275 0.000 2.495 110 V HA 0.100 4.393 4.120 0.287 0.000 0.298 110 V C -1.367 174.890 176.094 0.272 0.000 1.031 110 V CA -0.945 61.494 62.300 0.231 0.000 0.871 110 V CB 2.309 34.108 31.823 -0.039 0.000 0.988 110 V HN -0.868 7.407 8.190 0.251 0.065 0.432 111 D N 6.775 127.323 120.400 0.247 0.000 2.301 111 D HA 0.084 4.860 4.640 0.227 0.000 0.206 111 D C -0.564 175.902 176.300 0.277 0.000 0.979 111 D CA 1.571 55.712 54.000 0.234 0.000 0.874 111 D CB 1.686 42.587 40.800 0.168 0.000 0.968 111 D HN 0.298 8.812 8.370 0.240 0.000 0.510 112 T N 2.035 116.750 114.554 0.268 0.000 2.812 112 T HA 0.525 5.200 4.350 0.301 -0.144 0.282 112 T C -1.565 173.322 174.700 0.311 0.000 0.990 112 T CA -0.578 61.691 62.100 0.282 0.000 0.960 112 T CB 1.398 70.407 68.868 0.236 0.000 0.948 112 T HN -0.685 7.709 8.240 0.257 0.000 0.438 113 L N 6.223 127.653 121.223 0.345 0.000 2.333 113 L HA 0.766 5.389 4.340 0.471 0.000 0.280 113 L C -1.726 175.384 176.870 0.399 0.000 1.004 113 L CA -1.003 54.073 54.840 0.394 0.000 0.820 113 L CB 1.879 44.105 42.059 0.279 0.000 1.247 113 L HN 1.254 9.604 8.230 0.384 0.111 0.416 114 L N 3.466 124.877 121.223 0.314 0.000 2.325 114 L HA 0.671 5.268 4.340 0.173 -0.154 0.281 114 L C -1.462 175.172 176.870 -0.393 0.000 1.004 114 L CA -1.049 53.867 54.840 0.127 0.000 0.823 114 L CB 1.801 44.022 42.059 0.269 0.000 1.236 114 L HN 0.970 9.371 8.230 0.467 0.109 0.415 115 V N 4.848 124.531 119.914 -0.384 0.000 2.656 115 V HA 0.707 4.076 4.120 -1.530 -0.167 0.307 115 V C -2.018 173.907 176.094 -0.282 0.000 1.051 115 V CA -2.495 59.344 62.300 -0.767 0.000 0.893 115 V CB 4.589 36.110 31.823 -0.503 0.000 0.999 115 V HN 0.763 8.919 8.190 -0.057 0.000 0.426 116 T N 10.818 125.216 114.554 -0.260 0.000 2.779 116 T HA 0.670 5.149 4.350 -0.149 -0.219 0.280 116 T C -1.917 172.707 174.700 -0.128 0.000 0.987 116 T CA -0.361 61.667 62.100 -0.120 0.000 0.966 116 T CB 1.394 70.278 68.868 0.027 0.000 0.933 116 T HN -0.031 7.948 8.240 -0.434 0.000 0.442 117 R N 7.599 128.004 120.500 -0.158 0.000 2.445 117 R HA 0.973 5.501 4.340 -0.113 -0.256 0.308 117 R C -2.057 174.141 176.300 -0.169 0.000 0.961 117 R CA -1.954 54.064 56.100 -0.137 0.000 0.862 117 R CB 3.205 33.441 30.300 -0.107 0.000 1.144 117 R HN 0.284 8.431 8.270 -0.205 0.000 0.447 118 L N 4.712 125.813 121.223 -0.203 0.000 2.307 118 L HA 0.481 4.899 4.340 -0.145 -0.165 0.284 118 L C -0.405 176.388 176.870 -0.128 0.000 1.023 118 L CA -0.960 53.762 54.840 -0.196 0.000 0.810 118 L CB 2.504 44.356 42.059 -0.345 0.000 1.231 118 L HN -0.279 7.823 8.230 -0.213 0.000 0.423 119 A N 4.489 127.250 122.820 -0.098 0.000 1.933 119 A HA -0.177 4.093 4.320 -0.082 0.000 0.218 119 A C 0.132 177.663 177.584 -0.088 0.000 1.175 119 A CA 2.399 54.385 52.037 -0.084 0.000 0.628 119 A CB 0.225 19.181 19.000 -0.073 0.000 0.814 119 A HN -0.067 8.029 8.150 -0.089 0.000 0.444 120 G N -5.068 103.674 108.800 -0.097 0.000 2.621 120 G HA2 -0.000 3.867 3.960 -0.154 0.000 0.271 120 G HA3 -0.000 3.840 3.960 -0.200 0.000 0.271 120 G C -1.882 172.906 174.900 -0.186 0.000 1.236 120 G CA -1.032 43.971 45.100 -0.162 0.000 0.958 120 G HN -0.655 7.575 8.290 -0.078 0.013 0.512 121 S N -1.986 113.518 115.700 -0.328 0.000 2.548 121 S HA 0.157 4.611 4.470 -0.026 0.000 0.286 121 S C -1.240 173.104 174.600 -0.426 0.000 1.098 121 S CA -1.032 57.047 58.200 -0.201 0.000 0.930 121 S CB 2.143 65.285 63.200 -0.098 0.000 1.070 121 S HN -0.159 7.903 8.310 -0.414 0.000 0.480 122 F N 0.785 120.806 119.950 0.118 0.000 2.588 122 F HA 0.224 4.836 4.527 0.142 0.000 0.314 122 F C -1.151 174.740 175.800 0.152 0.000 1.069 122 F CA -0.828 57.286 58.000 0.191 0.000 0.931 122 F CB 3.934 43.182 39.000 0.413 0.000 1.260 122 F HN -0.310 8.420 8.300 0.346 -0.222 0.465 123 E N 1.549 121.919 120.200 0.283 0.000 2.183 123 E HA 0.228 4.670 4.350 0.153 0.000 0.271 123 E C -1.502 175.175 176.600 0.128 0.000 0.919 123 E CA -0.812 55.686 56.400 0.164 0.000 0.781 123 E CB 1.806 31.565 29.700 0.099 0.000 1.140 123 E HN 0.220 8.761 8.360 0.302 0.000 0.402 124 G N 2.203 111.050 108.800 0.078 0.000 2.623 124 G HA2 0.149 4.114 3.960 0.008 0.000 0.290 124 G HA3 0.149 4.216 3.960 -0.026 -0.122 0.290 124 G C -1.790 173.112 174.900 0.003 0.000 1.437 124 G CA -0.043 45.066 45.100 0.014 0.000 0.798 124 G HN -0.087 8.254 8.290 0.084 0.000 0.488 125 D N -0.984 119.402 120.400 -0.023 0.000 2.340 125 D HA 0.078 4.717 4.640 -0.002 0.000 0.220 125 D C -0.725 175.560 176.300 -0.026 0.000 1.039 125 D CA 0.889 54.879 54.000 -0.016 0.000 0.866 125 D CB 0.686 41.477 40.800 -0.016 0.000 0.913 125 D HN 0.070 8.413 8.370 -0.045 0.000 0.523 126 T N 2.471 116.998 114.554 -0.044 0.000 2.792 126 T HA 0.199 4.529 4.350 -0.033 0.000 0.280 126 T C -1.710 172.979 174.700 -0.018 0.000 0.990 126 T CA -0.477 61.596 62.100 -0.044 0.000 0.960 126 T CB 1.604 70.424 68.868 -0.081 0.000 0.939 126 T HN -0.213 7.931 8.240 -0.060 0.061 0.439 127 K N 4.247 124.643 120.400 -0.006 0.000 2.259 127 K HA 0.554 4.900 4.320 0.042 0.000 0.249 127 K C -0.900 175.695 176.600 -0.009 0.000 0.942 127 K CA -1.448 54.848 56.287 0.015 0.000 0.816 127 K CB 1.660 34.173 32.500 0.021 0.000 1.155 127 K HN 0.280 8.521 8.250 -0.014 0.000 0.428 128 M N 3.119 122.715 119.600 -0.007 0.000 2.238 128 M HA -0.092 4.320 4.480 -0.113 0.000 0.347 128 M C -0.138 176.094 176.300 -0.113 0.000 1.173 128 M CA 0.012 55.255 55.300 -0.095 0.000 1.147 128 M CB 1.120 33.636 32.600 -0.139 0.000 1.547 128 M HN -0.252 8.062 8.290 0.039 0.000 0.455 129 I N 0.627 121.103 120.570 -0.155 0.000 2.813 129 I HA 0.192 4.312 4.170 -0.085 0.000 0.287 129 I C -1.483 174.527 176.117 -0.179 0.000 1.196 129 I CA -2.215 59.006 61.300 -0.131 0.000 1.421 129 I CB -0.946 36.992 38.000 -0.104 0.000 1.365 129 I HN -0.102 8.000 8.210 -0.180 0.000 0.591 130 P HA -0.044 4.297 4.420 -0.132 0.000 0.268 130 P C -1.916 175.219 177.300 -0.275 0.000 1.205 130 P CA 0.104 63.109 63.100 -0.157 0.000 0.771 130 P CB 0.550 32.192 31.700 -0.097 0.000 0.858 131 L N 0.047 121.017 121.223 -0.422 0.000 2.370 131 L HA 0.192 4.215 4.340 -0.529 0.000 0.266 131 L C -0.566 175.878 176.870 -0.710 0.000 1.002 131 L CA -1.206 53.217 54.840 -0.695 0.000 0.818 131 L CB 2.667 44.034 42.059 -1.152 0.000 1.325 131 L HN -0.164 7.851 8.230 -0.358 0.000 0.418 132 N N 2.821 121.204 118.700 -0.528 0.000 2.602 132 N HA 0.146 4.762 4.740 -0.207 0.000 0.238 132 N C -0.111 175.257 175.510 -0.237 0.000 1.084 132 N CA 0.100 52.994 53.050 -0.259 0.000 0.952 132 N CB -0.346 38.123 38.487 -0.030 0.000 1.244 132 N HN 0.401 8.490 8.380 -0.485 0.000 0.512 133 W N 2.647 123.869 121.300 -0.130 0.000 2.363 133 W HA -0.453 3.935 4.660 -0.454 0.000 0.296 133 W C -0.088 176.403 176.519 -0.047 0.000 1.212 133 W CA 2.703 59.891 57.345 -0.260 0.000 1.260 133 W CB 0.057 29.313 29.460 -0.340 0.000 1.131 133 W HN -0.436 7.579 8.180 -0.275 0.000 0.530 134 D N -4.216 116.320 120.400 0.227 0.000 2.144 134 D HA -0.335 4.437 4.640 0.221 0.000 0.199 134 D C 0.925 177.336 176.300 0.184 0.000 0.984 134 D CA 1.913 56.030 54.000 0.194 0.000 0.834 134 D CB -0.616 40.262 40.800 0.130 0.000 0.955 134 D HN -0.001 8.467 8.370 0.186 0.013 0.465 135 D N -1.725 118.784 120.400 0.181 0.000 2.178 135 D HA -0.149 4.500 4.640 0.014 0.000 0.201 135 D C -0.639 175.662 176.300 0.001 0.000 0.980 135 D CA 2.637 56.683 54.000 0.076 0.000 0.842 135 D CB 0.197 41.035 40.800 0.065 0.000 0.948 135 D HN -0.384 8.082 8.370 0.184 0.014 0.472 136 F N -5.280 114.732 119.950 0.104 0.000 2.450 136 F HA 0.245 4.887 4.527 0.192 0.000 0.332 136 F C 0.084 176.158 175.800 0.456 0.000 1.093 136 F CA -0.652 57.486 58.000 0.230 0.000 1.003 136 F CB 2.229 41.358 39.000 0.214 0.000 1.151 136 F HN -1.048 7.513 8.300 0.618 0.110 0.474 137 T N 4.703 119.608 114.554 0.584 0.000 2.779 137 T HA 0.273 5.032 4.350 0.681 0.000 0.280 137 T C -0.808 174.131 174.700 0.398 0.000 0.987 137 T CA -0.708 61.704 62.100 0.520 0.000 0.966 137 T CB 2.029 71.046 68.868 0.248 0.000 0.933 137 T HN -0.052 8.445 8.240 0.428 0.000 0.442 138 K N 9.167 129.568 120.400 0.002 0.000 2.447 138 K HA -0.261 3.753 4.320 -0.728 -0.132 0.281 138 K C 0.092 176.518 176.600 -0.291 0.000 1.031 138 K CA 1.001 56.862 56.287 -0.709 0.000 1.019 138 K CB 0.024 31.591 32.500 -1.555 0.000 0.918 138 K HN 0.603 8.902 8.250 0.082 0.000 0.476 139 V N 2.861 122.654 119.914 -0.201 0.000 2.492 139 V HA 0.263 4.343 4.120 -0.065 0.000 0.241 139 V C 0.221 176.240 176.094 -0.124 0.000 1.041 139 V CA 0.549 62.791 62.300 -0.095 0.000 1.057 139 V CB 0.587 32.401 31.823 -0.015 0.000 0.711 139 V HN 0.662 8.720 8.190 -0.220 0.000 0.468 140 S N -2.150 113.453 115.700 -0.161 0.000 2.588 140 S HA 0.329 4.718 4.470 -0.136 0.000 0.269 140 S C -2.446 172.057 174.600 -0.160 0.000 1.157 140 S CA -0.077 58.044 58.200 -0.133 0.000 0.824 140 S CB 2.010 65.170 63.200 -0.067 0.000 1.126 140 S HN -0.657 7.536 8.310 -0.194 0.000 0.464 141 S N -0.153 115.473 115.700 -0.124 0.000 2.565 141 S HA 0.594 5.105 4.470 -0.081 -0.090 0.269 141 S C -1.616 172.946 174.600 -0.064 0.000 1.153 141 S CA -0.437 57.699 58.200 -0.107 0.000 0.835 141 S CB 3.304 66.406 63.200 -0.162 0.000 1.122 141 S HN 0.011 8.258 8.310 -0.104 0.000 0.462 142 R N 0.687 121.168 120.500 -0.031 0.000 2.686 142 R HA 0.350 4.666 4.340 -0.041 0.000 0.283 142 R C -1.808 174.442 176.300 -0.084 0.000 0.978 142 R CA -1.005 55.083 56.100 -0.019 0.000 0.897 142 R CB 4.144 34.480 30.300 0.059 0.000 1.192 142 R HN 0.969 9.107 8.270 -0.011 0.125 0.457 143 T N 5.986 120.472 114.554 -0.114 0.000 2.792 143 T HA 0.118 4.305 4.350 -0.272 0.000 0.280 143 T C -1.164 173.416 174.700 -0.199 0.000 0.990 143 T CA -0.269 61.717 62.100 -0.190 0.000 0.960 143 T CB 1.308 70.085 68.868 -0.151 0.000 0.939 143 T HN 0.187 8.377 8.240 -0.083 0.000 0.439 144 V N 4.733 124.447 119.914 -0.333 0.000 2.540 144 V HA 0.345 4.354 4.120 -0.186 0.000 0.302 144 V C -1.685 174.217 176.094 -0.320 0.000 1.035 144 V CA -1.631 60.481 62.300 -0.315 0.000 0.873 144 V CB 1.808 33.394 31.823 -0.395 0.000 0.992 144 V HN 0.365 8.273 8.190 -0.470 0.000 0.428 145 E N 5.424 125.518 120.200 -0.177 0.000 2.133 145 E HA 0.108 4.374 4.350 -0.141 0.000 0.274 145 E C -1.567 174.995 176.600 -0.063 0.000 0.930 145 E CA -0.961 55.367 56.400 -0.120 0.000 0.770 145 E CB 1.269 30.919 29.700 -0.084 0.000 1.104 145 E HN 0.280 8.561 8.360 -0.133 0.000 0.403 146 D N 4.585 124.969 120.400 -0.027 0.000 2.451 146 D HA 0.079 4.736 4.640 0.027 0.000 0.259 146 D C 1.027 177.335 176.300 0.014 0.000 1.201 146 D CA -0.723 53.291 54.000 0.023 0.000 1.028 146 D CB 2.334 43.180 40.800 0.077 0.000 1.095 146 D HN 0.363 8.713 8.370 -0.033 0.000 0.539 147 T N -3.793 110.776 114.554 0.025 0.000 2.708 147 T HA -0.287 4.069 4.350 0.011 0.000 0.266 147 T C 0.521 175.229 174.700 0.014 0.000 1.037 147 T CA 1.845 63.956 62.100 0.018 0.000 1.146 147 T CB 0.183 69.067 68.868 0.026 0.000 0.865 147 T HN -0.096 8.166 8.240 0.037 0.000 0.435 148 N N 1.076 119.789 118.700 0.022 0.000 2.473 148 N HA 0.400 5.144 4.740 0.007 0.000 0.291 148 N C -1.433 174.080 175.510 0.006 0.000 1.083 148 N CA -3.032 50.027 53.050 0.015 0.000 0.951 148 N CB 1.559 40.063 38.487 0.028 0.000 1.164 148 N HN -0.620 7.780 8.380 0.033 0.000 0.480 149 P HA -0.140 4.263 4.420 -0.029 0.000 0.216 149 P C 0.328 177.611 177.300 -0.029 0.000 1.150 149 P CA 2.433 65.517 63.100 -0.026 0.000 0.837 149 P CB 0.265 31.943 31.700 -0.036 0.000 0.786 150 A N -2.789 120.015 122.820 -0.027 0.000 1.933 150 A HA -0.191 4.221 4.320 -0.063 -0.131 0.218 150 A C 2.574 180.179 177.584 0.034 0.000 1.175 150 A CA 2.713 54.733 52.037 -0.028 0.000 0.628 150 A CB -0.846 18.117 19.000 -0.062 0.000 0.814 150 A HN -0.070 8.052 8.150 -0.025 0.014 0.444 151 L N -3.800 117.455 121.223 0.053 0.000 2.141 151 L HA -0.217 4.156 4.340 0.055 0.000 0.209 151 L C 0.839 177.776 176.870 0.111 0.000 1.094 151 L CA 1.383 56.262 54.840 0.066 0.000 0.763 151 L CB -0.302 41.800 42.059 0.071 0.000 0.908 151 L HN -0.248 7.911 8.230 0.043 0.097 0.437 152 T N 0.103 114.699 114.554 0.070 0.000 2.934 152 T HA -0.231 4.212 4.350 0.066 -0.054 0.306 152 T C -1.439 173.287 174.700 0.043 0.000 1.042 152 T CA 3.131 65.257 62.100 0.043 0.000 1.145 152 T CB 0.038 68.879 68.868 -0.045 0.000 0.982 152 T HN -0.388 7.755 8.240 0.030 0.115 0.544 153 H N 4.264 123.194 119.070 -0.233 0.000 2.985 153 H HA 1.037 5.593 4.556 -0.290 -0.175 0.360 153 H C -1.348 173.700 175.328 -0.467 0.000 1.221 153 H CA -2.233 53.610 56.048 -0.342 0.000 1.121 153 H CB 3.471 33.000 29.762 -0.389 0.000 1.854 153 H HN 0.011 8.026 8.280 -0.442 0.000 0.551 154 T N -0.625 113.633 114.554 -0.493 0.000 2.906 154 T HA 0.485 4.504 4.350 -0.665 -0.068 0.295 154 T C -1.762 172.570 174.700 -0.614 0.000 1.061 154 T CA -0.626 61.142 62.100 -0.554 0.000 1.000 154 T CB 2.909 71.599 68.868 -0.297 0.000 1.103 154 T HN 0.297 8.336 8.240 -0.335 0.000 0.486 155 Y N 1.967 122.135 120.300 -0.220 0.000 2.335 155 Y HA 0.335 4.872 4.550 -0.268 -0.147 0.338 155 Y C -0.967 174.825 175.900 -0.181 0.000 0.977 155 Y CA -1.886 56.062 58.100 -0.253 0.000 1.114 155 Y CB 1.398 39.644 38.460 -0.356 0.000 1.182 155 Y HN 1.282 9.257 8.280 -0.312 0.117 0.463 156 E N 2.229 122.429 120.200 0.001 0.000 2.248 156 E HA 0.418 4.693 4.350 -0.125 0.000 0.267 156 E C -1.564 175.030 176.600 -0.010 0.000 0.877 156 E CA -0.901 55.459 56.400 -0.066 0.000 0.759 156 E CB 3.406 33.071 29.700 -0.059 0.000 1.182 156 E HN 0.584 8.952 8.360 0.013 0.000 0.418 157 V N 2.477 122.316 119.914 -0.126 0.000 2.487 157 V HA 0.834 5.304 4.120 0.200 -0.230 0.298 157 V C -1.157 174.885 176.094 -0.087 0.000 1.028 157 V CA -1.297 61.016 62.300 0.022 0.000 0.860 157 V CB 2.204 34.060 31.823 0.055 0.000 0.991 157 V HN 0.809 8.862 8.190 -0.229 0.000 0.427 158 W N 6.546 127.962 121.300 0.194 0.000 2.573 158 W HA 0.373 5.167 4.660 0.224 0.000 0.326 158 W C -1.478 175.213 176.519 0.287 0.000 1.049 158 W CA -1.759 55.742 57.345 0.260 0.000 1.220 158 W CB 2.359 32.041 29.460 0.371 0.000 1.373 158 W HN 1.191 9.619 8.180 0.603 0.114 0.507 159 Q N 1.766 121.850 119.800 0.473 0.000 2.316 159 Q HA 0.842 5.636 4.340 0.385 -0.223 0.264 159 Q C -0.272 175.935 176.000 0.345 0.000 0.987 159 Q CA -1.819 54.202 55.803 0.364 0.000 0.852 159 Q CB 3.666 32.526 28.738 0.203 0.000 1.287 159 Q HN 0.215 8.741 8.270 0.426 0.000 0.448 160 K N 5.152 125.710 120.400 0.264 0.000 2.401 160 K HA -0.173 3.724 4.320 -0.705 0.000 0.278 160 K C -0.415 176.093 176.600 -0.153 0.000 1.018 160 K CA 0.614 56.746 56.287 -0.258 0.000 0.981 160 K CB 0.592 32.877 32.500 -0.359 0.000 0.933 160 K HN 0.033 8.381 8.250 0.352 0.112 0.477 161 K N 5.509 125.778 120.400 -0.219 0.000 2.324 161 K HA 0.215 4.501 4.320 -0.057 0.000 0.253 161 K C -2.209 174.319 176.600 -0.121 0.000 0.932 161 K CA -0.544 55.683 56.287 -0.100 0.000 0.799 161 K CB 1.731 34.212 32.500 -0.032 0.000 1.154 161 K HN -0.263 7.761 8.250 -0.377 0.000 0.425 162 A N 0.000 122.777 122.820 -0.072 0.000 2.254 162 A HA 0.000 4.277 4.320 -0.072 0.000 0.244 162 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 162 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 162 A HN 0.000 8.121 8.150 -0.048 0.000 0.486