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 2mhr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GWEIPEPYVW DESFRVFYEQ LDEEHKKIFK GIFDCIRDNS APNLATLVKV DATA SEQUENCE TTNHFTHEEA MMDAAKYSEV VPHKKMHKDF LEKIGGLSAP VDAKNVDYCK DATA SEQUENCE EWLVNHIKGT DFKYKGKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.710 3.960 -0.417 0.000 0.244 1 G C 0.000 174.757 174.900 -0.238 0.000 0.946 1 G CA 0.000 44.946 45.100 -0.257 0.000 0.502 2 W N 0.550 121.809 121.300 -0.068 0.000 2.150 2 W HA 0.050 4.662 4.660 -0.081 0.000 0.341 2 W C -0.351 176.163 176.519 -0.010 0.000 1.276 2 W CA -0.632 56.673 57.345 -0.067 0.000 1.238 2 W CB 0.823 30.212 29.460 -0.117 0.000 1.128 2 W HN -0.550 7.985 8.180 0.294 -0.179 0.581 3 E N 1.556 121.891 120.200 0.226 0.000 2.344 3 E HA -0.016 4.410 4.350 0.126 0.000 0.270 3 E C -0.648 176.091 176.600 0.232 0.000 1.021 3 E CA -0.086 56.413 56.400 0.165 0.000 0.887 3 E CB 0.667 30.433 29.700 0.110 0.000 0.997 3 E HN 0.031 8.528 8.360 0.228 0.000 0.429 4 I N 6.082 126.780 120.570 0.213 0.000 2.325 4 I HA 0.222 4.600 4.170 0.347 0.000 0.291 4 I C -1.647 174.625 176.117 0.258 0.000 1.019 4 I CA -2.495 58.974 61.300 0.282 0.000 1.302 4 I CB 0.176 38.332 38.000 0.260 0.000 1.401 4 I HN 0.245 8.556 8.210 0.167 0.000 0.485 5 P HA 0.074 4.574 4.420 0.132 0.000 0.271 5 P C -1.853 175.582 177.300 0.225 0.000 1.216 5 P CA -0.610 62.588 63.100 0.164 0.000 0.776 5 P CB 0.679 32.391 31.700 0.021 0.000 0.881 6 E N 2.261 122.556 120.200 0.159 0.000 2.283 6 E HA 0.222 4.718 4.350 0.243 0.000 0.258 6 E C -1.804 174.873 176.600 0.128 0.000 0.893 6 E CA -2.869 53.636 56.400 0.174 0.000 0.798 6 E CB 0.542 30.329 29.700 0.146 0.000 1.242 6 E HN 0.134 8.562 8.360 0.114 0.000 0.414 7 P HA 0.021 4.613 4.420 0.287 0.000 0.271 7 P C -1.984 175.465 177.300 0.248 0.000 1.233 7 P CA -0.642 62.602 63.100 0.240 0.000 0.789 7 P CB 1.290 33.138 31.700 0.247 0.000 0.951 8 Y N 1.458 121.928 120.300 0.283 0.000 2.594 8 Y HA -0.170 4.663 4.550 0.242 -0.138 0.344 8 Y C -1.290 174.743 175.900 0.222 0.000 1.185 8 Y CA 0.067 58.341 58.100 0.291 0.000 1.565 8 Y CB -0.908 37.765 38.460 0.355 0.000 1.415 8 Y HN 0.095 8.763 8.280 0.646 0.000 0.488 9 V N -0.762 119.023 119.914 -0.215 0.000 2.925 9 V HA 0.364 4.330 4.120 -0.256 0.000 0.311 9 V C -1.615 174.031 176.094 -0.747 0.000 1.104 9 V CA -3.276 58.812 62.300 -0.352 0.000 0.954 9 V CB 3.087 34.745 31.823 -0.276 0.000 1.022 9 V HN -0.688 7.363 8.190 -0.232 0.000 0.427 10 W N 4.547 125.160 121.300 -1.144 0.000 2.170 10 W HA -0.176 3.065 4.660 -2.365 0.000 0.342 10 W C -0.894 175.263 176.519 -0.603 0.000 1.294 10 W CA 1.333 57.846 57.345 -1.386 0.000 1.246 10 W CB 0.738 29.677 29.460 -0.869 0.000 1.156 10 W HN 0.093 8.014 8.180 -0.432 0.000 0.572 11 D N 2.963 122.825 120.400 -0.897 0.000 2.559 11 D HA 0.045 4.493 4.640 -0.319 0.000 0.250 11 D C -0.263 175.229 176.300 -1.346 0.000 1.135 11 D CA -1.710 51.885 54.000 -0.675 0.000 0.955 11 D CB 2.135 42.752 40.800 -0.305 0.000 1.442 11 D HN -0.572 7.062 8.370 -1.227 0.000 0.471 12 E N -0.797 118.952 120.200 -0.751 0.000 2.331 12 E HA -0.332 3.577 4.350 -0.735 0.000 0.199 12 E C 1.970 178.299 176.600 -0.453 0.000 1.008 12 E CA 3.203 59.263 56.400 -0.566 0.000 0.843 12 E CB -0.314 29.283 29.700 -0.172 0.000 0.761 12 E HN 0.479 8.609 8.360 -0.384 0.000 0.507 13 S N 0.430 115.873 115.700 -0.429 0.000 2.474 13 S HA -0.195 4.136 4.470 -0.232 0.000 0.235 13 S C 0.883 175.209 174.600 -0.456 0.000 0.997 13 S CA 2.919 60.891 58.200 -0.380 0.000 0.949 13 S CB -0.167 62.779 63.200 -0.422 0.000 0.766 13 S HN -0.055 8.226 8.310 -0.423 -0.224 0.517 14 F N -0.162 119.492 119.950 -0.493 0.000 2.765 14 F HA 0.053 4.498 4.527 -0.138 0.000 0.302 14 F C -0.491 175.326 175.800 0.029 0.000 1.111 14 F CA 0.851 58.667 58.000 -0.307 0.000 1.359 14 F CB 0.237 38.829 39.000 -0.679 0.000 1.097 14 F HN -0.495 7.274 8.300 -0.625 0.157 0.577 15 R N 0.817 121.299 120.500 -0.030 0.000 2.538 15 R HA -0.290 4.399 4.340 0.318 -0.158 0.282 15 R C 0.070 176.240 176.300 -0.218 0.000 1.009 15 R CA 1.118 57.169 56.100 -0.081 0.000 1.063 15 R CB 0.383 30.360 30.300 -0.538 0.000 0.945 15 R HN -0.680 7.268 8.270 -0.256 0.168 0.414 16 V N -0.940 118.962 119.914 -0.020 0.000 3.661 16 V HA 0.254 4.342 4.120 -0.053 0.000 0.271 16 V C -0.845 175.317 176.094 0.114 0.000 1.315 16 V CA -1.228 61.140 62.300 0.114 0.000 1.072 16 V CB 1.506 33.621 31.823 0.487 0.000 0.830 16 V HN 0.456 9.251 8.190 0.149 -0.515 0.443 17 F N -5.691 114.270 119.950 0.018 0.000 2.937 17 F HA -0.433 4.037 4.527 -0.095 0.000 0.290 17 F C -2.094 173.442 175.800 -0.439 0.000 0.802 17 F CA 1.270 59.153 58.000 -0.196 0.000 1.336 17 F CB -3.185 35.643 39.000 -0.286 0.000 1.438 17 F HN -0.718 7.543 8.300 -0.410 -0.207 0.469 18 Y N -2.344 118.039 120.300 0.138 0.000 2.426 18 Y HA 0.130 4.726 4.550 0.077 0.000 0.325 18 Y C -0.239 175.674 175.900 0.021 0.000 0.989 18 Y CA -1.721 56.420 58.100 0.069 0.000 1.284 18 Y CB 1.374 39.844 38.460 0.017 0.000 1.104 18 Y HN -0.964 7.516 8.280 0.156 -0.106 0.481 19 E N 4.558 124.827 120.200 0.115 0.000 2.114 19 E HA -0.403 3.953 4.350 0.010 0.000 0.199 19 E C 1.458 178.078 176.600 0.034 0.000 1.008 19 E CA 3.357 59.785 56.400 0.047 0.000 0.810 19 E CB -0.056 29.665 29.700 0.035 0.000 0.739 19 E HN 0.342 8.770 8.360 0.113 0.000 0.456 20 Q N -1.972 117.871 119.800 0.072 0.000 2.119 20 Q HA -0.229 4.149 4.340 0.062 0.000 0.201 20 Q C 2.614 178.629 176.000 0.026 0.000 0.972 20 Q CA 3.152 59.003 55.803 0.080 0.000 0.847 20 Q CB -0.313 28.547 28.738 0.202 0.000 0.903 20 Q HN 0.337 8.671 8.270 0.108 0.000 0.433 21 L N -0.486 120.724 121.223 -0.022 0.000 2.109 21 L HA -0.240 4.054 4.340 -0.077 0.000 0.207 21 L C 2.210 178.925 176.870 -0.257 0.000 1.086 21 L CA 2.664 57.431 54.840 -0.121 0.000 0.760 21 L CB -0.438 41.592 42.059 -0.049 0.000 0.910 21 L HN -0.674 7.572 8.230 0.028 0.000 0.437 22 D N 0.328 120.677 120.400 -0.086 0.000 2.117 22 D HA -0.228 4.479 4.640 0.112 0.000 0.197 22 D C 2.928 179.067 176.300 -0.268 0.000 0.987 22 D CA 3.714 57.669 54.000 -0.075 0.000 0.829 22 D CB -0.510 40.268 40.800 -0.037 0.000 0.961 22 D HN 0.150 8.519 8.370 -0.002 0.000 0.460 23 E N -0.268 119.804 120.200 -0.212 0.000 2.110 23 E HA -0.396 3.756 4.350 -0.329 0.000 0.193 23 E C 2.514 179.018 176.600 -0.159 0.000 0.988 23 E CA 3.209 59.479 56.400 -0.218 0.000 0.804 23 E CB -0.066 29.561 29.700 -0.122 0.000 0.745 23 E HN -0.213 8.066 8.360 -0.136 0.000 0.458 24 E N -0.568 119.566 120.200 -0.110 0.000 2.077 24 E HA -0.347 3.987 4.350 -0.027 0.000 0.193 24 E C 2.532 179.070 176.600 -0.105 0.000 0.989 24 E CA 3.037 59.389 56.400 -0.080 0.000 0.800 24 E CB -0.098 29.622 29.700 0.033 0.000 0.746 24 E HN -0.397 7.827 8.360 -0.100 0.076 0.452 25 H N -0.729 118.235 119.070 -0.177 0.000 2.353 25 H HA -0.332 4.160 4.556 -0.107 0.000 0.300 25 H C 2.383 177.755 175.328 0.073 0.000 1.090 25 H CA 2.682 58.714 56.048 -0.027 0.000 1.327 25 H CB 0.170 30.070 29.762 0.231 0.000 1.383 25 H HN 0.063 8.204 8.280 -0.232 0.000 0.508 26 K N -1.077 119.246 120.400 -0.129 0.000 2.103 26 K HA -0.379 3.847 4.320 -0.158 0.000 0.207 26 K C 2.331 178.931 176.600 0.001 0.000 1.048 26 K CA 3.527 59.674 56.287 -0.234 0.000 0.930 26 K CB -0.201 31.959 32.500 -0.567 0.000 0.716 26 K HN 0.054 8.105 8.250 -0.331 0.000 0.444 27 K N -1.072 119.319 120.400 -0.015 0.000 2.148 27 K HA -0.230 4.104 4.320 0.024 0.000 0.204 27 K C 2.758 179.408 176.600 0.083 0.000 1.050 27 K CA 2.934 59.237 56.287 0.027 0.000 0.942 27 K CB -0.142 32.359 32.500 0.003 0.000 0.724 27 K HN -0.538 7.594 8.250 -0.059 0.082 0.446 28 I N 0.462 121.088 120.570 0.093 0.000 2.286 28 I HA -0.415 3.799 4.170 0.072 0.000 0.245 28 I C 1.792 177.990 176.117 0.135 0.000 1.104 28 I CA 3.983 65.332 61.300 0.082 0.000 1.397 28 I CB -0.099 37.918 38.000 0.028 0.000 1.072 28 I HN -0.468 7.701 8.210 0.090 0.095 0.417 29 F N -0.535 119.468 119.950 0.088 0.000 2.095 29 F HA -0.553 4.121 4.527 0.244 0.000 0.298 29 F C 1.827 177.754 175.800 0.211 0.000 1.104 29 F CA 4.988 63.054 58.000 0.110 0.000 1.232 29 F CB -0.388 38.543 39.000 -0.114 0.000 0.987 29 F HN -0.329 8.201 8.300 0.383 0.000 0.475 30 K N -0.277 120.308 120.400 0.308 0.000 2.147 30 K HA -0.363 4.134 4.320 0.295 0.000 0.205 30 K C 2.455 179.224 176.600 0.281 0.000 1.049 30 K CA 3.511 59.955 56.287 0.261 0.000 0.936 30 K CB -0.417 32.160 32.500 0.129 0.000 0.722 30 K HN 0.029 8.430 8.250 0.252 0.000 0.446 31 G N -1.189 107.733 108.800 0.202 0.000 2.446 31 G HA2 -0.283 3.750 3.960 0.121 0.000 0.217 31 G HA3 -0.283 3.742 3.960 0.108 0.000 0.217 31 G C 1.390 176.384 174.900 0.157 0.000 1.168 31 G CA 2.071 47.258 45.100 0.146 0.000 0.771 31 G HN -0.083 8.115 8.290 0.179 0.200 0.551 32 I N 2.415 123.108 120.570 0.204 0.000 2.233 32 I HA -0.424 3.790 4.170 0.074 0.000 0.243 32 I C 1.201 177.436 176.117 0.197 0.000 1.093 32 I CA 3.509 64.902 61.300 0.153 0.000 1.380 32 I CB 0.092 38.158 38.000 0.110 0.000 1.067 32 I HN -0.323 8.034 8.210 0.245 0.000 0.413 33 F N 0.943 121.025 119.950 0.221 0.000 2.161 33 F HA -0.555 4.092 4.527 0.200 0.000 0.300 33 F C 1.172 177.035 175.800 0.104 0.000 1.089 33 F CA 4.122 62.239 58.000 0.195 0.000 1.282 33 F CB 0.126 39.272 39.000 0.245 0.000 1.010 33 F HN 0.291 8.960 8.300 0.616 0.000 0.485 34 D N -0.723 119.754 120.400 0.129 0.000 2.149 34 D HA -0.213 4.379 4.640 -0.080 0.000 0.201 34 D C 2.233 178.497 176.300 -0.060 0.000 0.972 34 D CA 3.661 57.665 54.000 0.008 0.000 0.835 34 D CB -0.693 40.172 40.800 0.107 0.000 0.966 34 D HN 0.147 8.676 8.370 0.277 0.007 0.476 35 C N -0.737 118.548 119.300 -0.025 0.000 2.432 35 C HA -0.253 4.333 4.460 -0.038 -0.149 0.280 35 C C 1.767 176.707 174.990 -0.082 0.000 1.353 35 C CA 4.394 63.387 59.018 -0.043 0.000 1.766 35 C CB -0.158 27.569 27.740 -0.022 0.000 1.924 35 C HN -0.571 7.673 8.230 0.023 0.000 0.509 36 I N -0.147 120.348 120.570 -0.125 0.000 2.202 36 I HA -0.490 3.616 4.170 -0.107 0.000 0.242 36 I C 1.572 177.574 176.117 -0.191 0.000 1.091 36 I CA 3.252 64.458 61.300 -0.157 0.000 1.368 36 I CB -0.308 37.590 38.000 -0.171 0.000 1.058 36 I HN -0.334 7.692 8.210 -0.119 0.112 0.410 37 R N -2.927 117.400 120.500 -0.288 0.000 2.092 37 R HA -0.159 4.043 4.340 -0.230 0.000 0.231 37 R C 0.163 176.385 176.300 -0.130 0.000 1.119 37 R CA 1.290 57.242 56.100 -0.247 0.000 0.970 37 R CB 0.538 30.647 30.300 -0.319 0.000 0.864 37 R HN -0.630 7.408 8.270 -0.387 0.000 0.440 38 D N -2.208 118.130 120.400 -0.102 0.000 2.337 38 D HA 0.122 4.730 4.640 -0.053 0.000 0.238 38 D C -1.898 174.373 176.300 -0.049 0.000 1.331 38 D CA -0.400 53.565 54.000 -0.059 0.000 0.967 38 D CB 0.717 41.491 40.800 -0.043 0.000 1.382 38 D HN -0.261 8.040 8.370 -0.115 0.000 0.549 39 N N 7.217 125.890 118.700 -0.046 0.000 3.103 39 N HA -0.035 4.786 4.740 -0.041 -0.106 0.305 39 N C -0.879 174.612 175.510 -0.031 0.000 1.232 39 N CA -0.401 52.625 53.050 -0.039 0.000 1.190 39 N CB -1.209 37.254 38.487 -0.039 0.000 1.461 39 N HN 0.325 8.677 8.380 -0.046 0.000 0.538 40 S N 1.449 117.132 115.700 -0.027 0.000 2.704 40 S HA 0.322 4.779 4.470 -0.022 0.000 0.305 40 S C 0.074 174.660 174.600 -0.023 0.000 1.107 40 S CA -1.317 56.869 58.200 -0.023 0.000 0.993 40 S CB 3.275 66.465 63.200 -0.018 0.000 1.110 40 S HN -0.196 8.055 8.310 -0.027 0.042 0.534 41 A N 1.585 124.392 122.820 -0.021 0.000 1.877 41 A HA -0.074 4.230 4.320 -0.027 0.000 0.216 41 A C -0.020 177.552 177.584 -0.021 0.000 1.186 41 A CA 4.439 56.462 52.037 -0.023 0.000 0.620 41 A CB -2.649 16.338 19.000 -0.022 0.000 0.822 41 A HN 0.745 8.883 8.150 -0.020 0.000 0.443 42 P HA -0.194 4.218 4.420 -0.013 0.000 0.217 42 P C 1.832 179.126 177.300 -0.009 0.000 1.150 42 P CA 2.750 65.843 63.100 -0.012 0.000 0.832 42 P CB -0.439 31.256 31.700 -0.008 0.000 0.787 43 N N -1.981 116.714 118.700 -0.009 0.000 2.188 43 N HA -0.222 4.522 4.740 0.006 0.000 0.184 43 N C 2.031 177.536 175.510 -0.008 0.000 1.018 43 N CA 2.503 55.551 53.050 -0.002 0.000 0.858 43 N CB -0.293 38.193 38.487 -0.003 0.000 0.989 43 N HN -0.413 7.960 8.380 -0.011 0.000 0.426 44 L N 1.753 122.964 121.223 -0.020 0.000 2.046 44 L HA -0.128 4.194 4.340 -0.029 0.000 0.208 44 L C 1.261 178.109 176.870 -0.037 0.000 1.077 44 L CA 2.979 57.800 54.840 -0.032 0.000 0.747 44 L CB -0.418 41.616 42.059 -0.041 0.000 0.896 44 L HN -0.255 7.962 8.230 -0.022 0.000 0.432 45 A N -2.086 120.715 122.820 -0.031 0.000 1.933 45 A HA -0.345 3.950 4.320 -0.042 0.000 0.218 45 A C 1.990 179.557 177.584 -0.028 0.000 1.175 45 A CA 3.412 55.429 52.037 -0.033 0.000 0.628 45 A CB -1.049 17.936 19.000 -0.027 0.000 0.814 45 A HN 0.190 8.325 8.150 -0.027 0.000 0.444 46 T N 1.851 116.395 114.554 -0.016 0.000 2.708 46 T HA -0.360 3.984 4.350 -0.009 0.000 0.266 46 T C 1.508 176.202 174.700 -0.009 0.000 1.037 46 T CA 5.102 67.198 62.100 -0.007 0.000 1.146 46 T CB -0.215 68.657 68.868 0.007 0.000 0.865 46 T HN -0.301 7.931 8.240 -0.013 0.000 0.435 47 L N 1.664 122.882 121.223 -0.009 0.000 2.012 47 L HA -0.334 4.013 4.340 0.012 0.000 0.210 47 L C 1.173 178.017 176.870 -0.043 0.000 1.073 47 L CA 3.436 58.271 54.840 -0.008 0.000 0.748 47 L CB -0.606 41.453 42.059 -0.001 0.000 0.891 47 L HN -0.316 7.835 8.230 -0.008 0.074 0.431 48 V N -1.188 118.687 119.914 -0.065 0.000 2.332 48 V HA -0.596 3.448 4.120 -0.127 0.000 0.248 48 V C 2.151 178.199 176.094 -0.077 0.000 1.055 48 V CA 4.591 66.836 62.300 -0.092 0.000 1.038 48 V CB -1.108 30.661 31.823 -0.090 0.000 0.651 48 V HN 0.142 8.297 8.190 -0.059 0.000 0.450 49 K N 0.176 120.546 120.400 -0.051 0.000 2.002 49 K HA -0.322 3.975 4.320 -0.039 0.000 0.209 49 K C 2.165 178.742 176.600 -0.039 0.000 1.048 49 K CA 3.510 59.774 56.287 -0.039 0.000 0.930 49 K CB 0.053 32.539 32.500 -0.025 0.000 0.714 49 K HN -0.152 8.002 8.250 -0.042 0.070 0.438 50 V N -4.279 115.616 119.914 -0.031 0.000 2.427 50 V HA -0.247 3.871 4.120 -0.003 0.000 0.248 50 V C 2.091 178.154 176.094 -0.052 0.000 1.051 50 V CA 4.053 66.342 62.300 -0.018 0.000 1.048 50 V CB -1.234 30.590 31.823 0.002 0.000 0.666 50 V HN 0.183 8.358 8.190 -0.025 0.000 0.456 51 T N 4.091 118.571 114.554 -0.122 0.000 2.857 51 T HA -0.206 3.968 4.350 -0.295 0.000 0.266 51 T C 1.823 176.246 174.700 -0.462 0.000 1.048 51 T CA 5.611 67.514 62.100 -0.327 0.000 1.139 51 T CB -0.610 68.076 68.868 -0.305 0.000 0.874 51 T HN -0.069 8.110 8.240 -0.101 0.000 0.455 52 T N 4.374 118.793 114.554 -0.226 0.000 2.684 52 T HA -0.403 3.913 4.350 -0.057 0.000 0.267 52 T C 1.710 176.390 174.700 -0.033 0.000 1.036 52 T CA 5.659 67.702 62.100 -0.096 0.000 1.148 52 T CB -0.438 68.409 68.868 -0.035 0.000 0.863 52 T HN 0.059 8.205 8.240 -0.156 0.000 0.436 53 N N 1.409 120.097 118.700 -0.021 0.000 2.069 53 N HA -0.304 4.451 4.740 0.025 0.000 0.191 53 N C 2.162 177.722 175.510 0.082 0.000 1.031 53 N CA 2.904 55.971 53.050 0.027 0.000 0.852 53 N CB -0.290 38.211 38.487 0.023 0.000 1.018 53 N HN -0.317 8.041 8.380 -0.036 0.000 0.423 54 H N 2.557 121.618 119.070 -0.014 0.000 2.290 54 H HA -0.234 4.577 4.556 0.122 -0.182 0.298 54 H C 2.312 177.744 175.328 0.173 0.000 1.087 54 H CA 3.443 59.523 56.048 0.053 0.000 1.291 54 H CB -0.004 29.757 29.762 -0.002 0.000 1.369 54 H HN -0.356 7.967 8.280 0.073 0.000 0.492 55 F N -2.643 117.165 119.950 -0.237 0.000 2.126 55 F HA -0.333 3.815 4.527 -0.631 0.000 0.299 55 F C 2.316 178.051 175.800 -0.109 0.000 1.096 55 F CA 1.635 59.436 58.000 -0.330 0.000 1.255 55 F CB -1.443 37.404 39.000 -0.256 0.000 0.997 55 F HN 0.167 8.353 8.300 -0.189 0.000 0.479 56 T N 1.718 116.365 114.554 0.155 0.000 2.720 56 T HA -0.379 4.043 4.350 0.119 0.000 0.268 56 T C 1.786 176.555 174.700 0.115 0.000 1.037 56 T CA 5.230 67.400 62.100 0.116 0.000 1.144 56 T CB -0.324 68.593 68.868 0.081 0.000 0.864 56 T HN -0.243 8.079 8.240 0.137 0.000 0.444 57 H N 2.003 121.055 119.070 -0.031 0.000 2.326 57 H HA -0.262 4.268 4.556 -0.043 0.000 0.301 57 H C 1.767 177.029 175.328 -0.109 0.000 1.081 57 H CA 2.744 58.758 56.048 -0.056 0.000 1.334 57 H CB 0.550 30.295 29.762 -0.029 0.000 1.385 57 H HN -0.456 7.922 8.280 0.165 0.000 0.504 58 E N -0.904 119.188 120.200 -0.181 0.000 2.077 58 E HA -0.376 3.706 4.350 -0.447 0.000 0.193 58 E C 2.321 178.800 176.600 -0.201 0.000 0.989 58 E CA 3.266 59.495 56.400 -0.285 0.000 0.800 58 E CB 0.032 29.599 29.700 -0.222 0.000 0.746 58 E HN 0.237 8.483 8.360 -0.191 0.000 0.452 59 E N -1.127 119.042 120.200 -0.053 0.000 2.106 59 E HA -0.285 4.009 4.350 -0.093 0.000 0.192 59 E C 2.204 178.780 176.600 -0.041 0.000 0.984 59 E CA 2.832 59.211 56.400 -0.036 0.000 0.806 59 E CB -0.158 29.574 29.700 0.055 0.000 0.750 59 E HN -0.123 8.250 8.360 0.022 0.000 0.458 60 A N -0.472 122.342 122.820 -0.011 0.000 1.930 60 A HA -0.236 4.088 4.320 0.007 0.000 0.217 60 A C 2.043 179.599 177.584 -0.047 0.000 1.175 60 A CA 3.077 55.117 52.037 0.005 0.000 0.627 60 A CB -0.579 18.459 19.000 0.063 0.000 0.815 60 A HN -0.312 7.770 8.150 0.020 0.079 0.443 61 M N -2.235 117.285 119.600 -0.133 0.000 2.200 61 M HA -0.418 3.966 4.480 -0.159 0.000 0.265 61 M C 2.302 178.462 176.300 -0.234 0.000 1.066 61 M CA 4.073 59.235 55.300 -0.230 0.000 1.127 61 M CB 0.158 32.501 32.600 -0.429 0.000 1.379 61 M HN -0.347 7.751 8.290 -0.166 0.092 0.420 62 M N -0.092 119.368 119.600 -0.233 0.000 2.117 62 M HA -0.471 3.893 4.480 -0.193 0.000 0.262 62 M C 1.865 178.171 176.300 0.010 0.000 1.065 62 M CA 4.275 59.496 55.300 -0.131 0.000 1.114 62 M CB -0.345 32.203 32.600 -0.087 0.000 1.361 62 M HN -0.135 7.928 8.290 -0.245 0.080 0.408 63 D N -0.458 119.936 120.400 -0.011 0.000 2.097 63 D HA -0.204 4.454 4.640 0.031 0.000 0.197 63 D C 2.899 179.203 176.300 0.007 0.000 0.984 63 D CA 3.249 57.256 54.000 0.012 0.000 0.826 63 D CB -0.518 40.286 40.800 0.007 0.000 0.973 63 D HN -0.196 8.151 8.370 -0.040 0.000 0.460 64 A N -0.561 122.251 122.820 -0.014 0.000 1.908 64 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 64 A C 1.256 178.838 177.584 -0.004 0.000 1.181 64 A CA 2.822 54.852 52.037 -0.012 0.000 0.627 64 A CB -0.415 18.570 19.000 -0.025 0.000 0.818 64 A HN -0.230 7.900 8.150 -0.032 0.000 0.445 65 A N -5.805 117.011 122.820 -0.007 0.000 2.238 65 A HA -0.093 4.235 4.320 0.014 0.000 0.208 65 A C -0.854 176.769 177.584 0.065 0.000 1.177 65 A CA -0.286 51.762 52.037 0.018 0.000 0.804 65 A CB 0.065 19.056 19.000 -0.014 0.000 0.823 65 A HN -0.701 7.424 8.150 -0.031 0.006 0.482 66 K N -5.044 115.393 120.400 0.061 0.000 3.156 66 K HA -0.548 3.803 4.320 0.052 0.000 0.266 66 K C -0.799 175.859 176.600 0.096 0.000 0.966 66 K CA 0.505 56.828 56.287 0.060 0.000 0.719 66 K CB -3.590 28.931 32.500 0.036 0.000 1.333 66 K HN -0.607 7.461 8.250 0.042 0.206 0.468 67 Y N 1.345 121.642 120.300 -0.004 0.000 2.620 67 Y HA -0.178 4.390 4.550 0.029 0.000 0.330 67 Y C 1.340 177.256 175.900 0.027 0.000 1.186 67 Y CA 0.526 58.637 58.100 0.018 0.000 1.467 67 Y CB 1.510 39.977 38.460 0.012 0.000 1.262 67 Y HN -0.294 8.116 8.280 0.219 0.002 0.550 68 S N 7.000 122.442 115.700 -0.430 0.000 2.428 68 S HA -0.261 4.103 4.470 -0.177 0.000 0.230 68 S C 0.269 174.618 174.600 -0.417 0.000 1.014 68 S CA 2.109 60.102 58.200 -0.345 0.000 0.957 68 S CB 0.090 63.164 63.200 -0.209 0.000 0.784 68 S HN 0.383 8.452 8.310 -0.402 0.000 0.499 69 E N -0.448 119.255 120.200 -0.828 0.000 2.496 69 E HA 0.199 4.414 4.350 -0.224 0.000 0.202 69 E C -0.136 176.398 176.600 -0.110 0.000 1.021 69 E CA -0.857 55.292 56.400 -0.419 0.000 1.015 69 E CB -1.118 28.380 29.700 -0.337 0.000 1.102 69 E HN 0.070 7.323 8.360 -1.796 0.030 0.452 70 V N 1.888 121.768 119.914 -0.057 0.000 2.667 70 V HA -0.222 4.060 4.120 0.270 0.000 0.252 70 V C 0.442 176.586 176.094 0.084 0.000 1.065 70 V CA 2.641 65.021 62.300 0.133 0.000 1.083 70 V CB 0.289 32.188 31.823 0.126 0.000 0.692 70 V HN -0.760 7.278 8.190 -0.153 0.060 0.468 71 V N -2.238 117.699 119.914 0.037 0.000 2.270 71 V HA -0.082 4.063 4.120 0.042 0.000 0.245 71 V C -0.974 175.153 176.094 0.055 0.000 1.043 71 V CA 4.646 66.969 62.300 0.039 0.000 1.014 71 V CB -3.585 28.251 31.823 0.022 0.000 0.645 71 V HN 0.081 8.273 8.190 0.004 0.000 0.447 72 P HA -0.244 4.207 4.420 0.052 0.000 0.216 72 P C 1.517 178.870 177.300 0.088 0.000 1.150 72 P CA 3.210 66.346 63.100 0.059 0.000 0.837 72 P CB -0.700 31.024 31.700 0.040 0.000 0.786 73 H N -0.667 118.404 119.070 0.002 0.000 2.293 73 H HA -0.339 4.213 4.556 -0.007 0.000 0.300 73 H C 2.252 177.441 175.328 -0.231 0.000 1.082 73 H CA 2.940 58.953 56.048 -0.058 0.000 1.308 73 H CB 0.394 30.163 29.762 0.011 0.000 1.375 73 H HN -0.740 7.654 8.280 0.205 0.009 0.495 74 K N -2.264 118.149 120.400 0.021 0.000 2.209 74 K HA -0.298 3.931 4.320 -0.150 0.000 0.204 74 K C 2.406 179.021 176.600 0.025 0.000 1.048 74 K CA 3.081 59.344 56.287 -0.040 0.000 0.940 74 K CB -0.170 32.341 32.500 0.018 0.000 0.729 74 K HN 0.058 8.353 8.250 0.075 0.000 0.451 75 K N -1.874 118.559 120.400 0.054 0.000 2.103 75 K HA -0.190 4.175 4.320 0.075 0.000 0.204 75 K C 2.220 178.889 176.600 0.116 0.000 1.052 75 K CA 2.349 58.683 56.287 0.079 0.000 0.945 75 K CB -0.550 31.994 32.500 0.073 0.000 0.722 75 K HN -0.621 7.534 8.250 0.060 0.131 0.443 76 M N -0.583 119.098 119.600 0.134 0.000 2.132 76 M HA -0.351 4.305 4.480 0.294 0.000 0.263 76 M C 2.114 178.582 176.300 0.280 0.000 1.065 76 M CA 4.229 59.681 55.300 0.253 0.000 1.122 76 M CB -0.045 32.715 32.600 0.266 0.000 1.365 76 M HN -0.587 7.669 8.290 0.097 0.093 0.411 77 H N -0.649 118.391 119.070 -0.051 0.000 2.357 77 H HA -0.365 3.669 4.556 -0.870 0.000 0.301 77 H C 2.109 177.350 175.328 -0.144 0.000 1.082 77 H CA 2.959 58.676 56.048 -0.552 0.000 1.342 77 H CB 0.033 29.226 29.762 -0.948 0.000 1.389 77 H HN -0.295 7.917 8.280 0.019 0.079 0.511 78 K N -0.561 119.911 120.400 0.121 0.000 2.057 78 K HA -0.422 3.987 4.320 0.148 0.000 0.207 78 K C 2.301 178.967 176.600 0.110 0.000 1.049 78 K CA 3.366 59.728 56.287 0.125 0.000 0.931 78 K CB -0.175 32.382 32.500 0.096 0.000 0.714 78 K HN -0.191 8.125 8.250 0.111 0.000 0.440 79 D N -0.712 119.760 120.400 0.121 0.000 2.117 79 D HA -0.251 4.431 4.640 0.069 0.000 0.197 79 D C 2.298 178.638 176.300 0.068 0.000 0.987 79 D CA 3.386 57.450 54.000 0.108 0.000 0.829 79 D CB -0.365 40.530 40.800 0.159 0.000 0.961 79 D HN -0.502 7.954 8.370 0.143 0.000 0.460 80 F N 1.672 121.538 119.950 -0.140 0.000 2.146 80 F HA -0.353 3.891 4.527 -0.471 0.000 0.298 80 F C 1.122 176.826 175.800 -0.160 0.000 1.096 80 F CA 3.474 61.232 58.000 -0.403 0.000 1.275 80 F CB 0.503 38.843 39.000 -1.100 0.000 1.008 80 F HN -0.632 7.783 8.300 0.192 0.000 0.480 81 L N -1.817 119.415 121.223 0.015 0.000 2.083 81 L HA -0.519 3.722 4.340 -0.165 0.000 0.209 81 L C 2.066 178.861 176.870 -0.125 0.000 1.083 81 L CA 2.999 57.812 54.840 -0.045 0.000 0.752 81 L CB -0.452 41.691 42.059 0.140 0.000 0.899 81 L HN 0.247 8.611 8.230 0.223 0.000 0.433 82 E N -0.535 119.616 120.200 -0.081 0.000 2.051 82 E HA -0.399 3.913 4.350 -0.064 0.000 0.192 82 E C 2.071 178.584 176.600 -0.145 0.000 0.991 82 E CA 3.241 59.593 56.400 -0.081 0.000 0.799 82 E CB -0.227 29.451 29.700 -0.036 0.000 0.748 82 E HN -0.344 7.900 8.360 -0.031 0.097 0.449 83 K N -0.960 119.312 120.400 -0.213 0.000 1.985 83 K HA -0.211 3.982 4.320 -0.212 0.000 0.210 83 K C 3.127 179.532 176.600 -0.325 0.000 1.047 83 K CA 2.858 58.980 56.287 -0.275 0.000 0.932 83 K CB 0.009 32.320 32.500 -0.315 0.000 0.716 83 K HN -0.620 7.506 8.250 -0.208 0.000 0.439 84 I N -5.907 114.379 120.570 -0.472 0.000 2.546 84 I HA -0.088 3.885 4.170 -0.328 0.000 0.255 84 I C 1.905 177.872 176.117 -0.249 0.000 1.163 84 I CA 2.561 63.619 61.300 -0.404 0.000 1.457 84 I CB -0.323 37.330 38.000 -0.580 0.000 1.092 84 I HN -0.125 7.692 8.210 -0.655 0.000 0.434 85 G N 0.787 109.457 108.800 -0.216 0.000 2.448 85 G HA2 -0.240 3.646 3.960 -0.123 0.000 0.219 85 G HA3 -0.240 3.736 3.960 -0.117 -0.086 0.219 85 G C 0.374 175.207 174.900 -0.111 0.000 1.127 85 G CA 1.512 46.530 45.100 -0.136 0.000 0.766 85 G HN 0.120 8.240 8.290 -0.249 0.021 0.552 86 G N -0.197 108.529 108.800 -0.124 0.000 2.939 86 G HA2 0.152 4.064 3.960 -0.081 0.000 0.210 86 G HA3 0.152 4.051 3.960 -0.101 0.000 0.210 86 G C -0.295 174.546 174.900 -0.098 0.000 1.160 86 G CA -0.613 44.427 45.100 -0.101 0.000 0.770 86 G HN -0.606 7.452 8.290 -0.155 0.139 0.543 87 L N -0.118 121.038 121.223 -0.112 0.000 2.466 87 L HA 0.052 4.339 4.340 -0.088 0.000 0.257 87 L C -0.904 175.921 176.870 -0.074 0.000 1.189 87 L CA 0.235 55.018 54.840 -0.095 0.000 0.813 87 L CB 0.826 42.820 42.059 -0.108 0.000 1.118 87 L HN -0.737 7.294 8.230 -0.136 0.116 0.471 88 S N -0.573 115.090 115.700 -0.061 0.000 2.549 88 S HA 0.120 4.561 4.470 -0.049 0.000 0.280 88 S C -1.787 172.787 174.600 -0.043 0.000 1.109 88 S CA -1.030 57.141 58.200 -0.049 0.000 0.905 88 S CB 3.210 66.385 63.200 -0.042 0.000 1.081 88 S HN -0.056 8.218 8.310 -0.060 0.000 0.477 89 A N 2.108 124.906 122.820 -0.038 0.000 2.354 89 A HA 0.289 4.684 4.320 -0.035 -0.095 0.269 89 A C -1.353 176.214 177.584 -0.029 0.000 1.109 89 A CA -2.037 49.980 52.037 -0.033 0.000 0.800 89 A CB -0.352 18.630 19.000 -0.031 0.000 1.045 89 A HN 0.271 8.400 8.150 -0.036 0.000 0.489 90 P HA -0.008 4.629 4.420 -0.029 -0.235 0.280 90 P C -1.634 175.648 177.300 -0.030 0.000 1.244 90 P CA -0.707 62.376 63.100 -0.028 0.000 0.784 90 P CB 0.780 32.465 31.700 -0.025 0.000 0.913 91 V N 3.811 123.706 119.914 -0.032 0.000 2.655 91 V HA -0.192 4.002 4.120 -0.037 -0.097 0.300 91 V C 0.428 176.506 176.094 -0.025 0.000 1.044 91 V CA 0.349 62.630 62.300 -0.033 0.000 1.095 91 V CB 0.178 31.982 31.823 -0.032 0.000 0.952 91 V HN 0.127 8.645 8.190 -0.033 -0.347 0.485 92 D N 3.581 123.966 120.400 -0.024 0.000 2.357 92 D HA -0.088 4.542 4.640 -0.016 0.000 0.242 92 D C 0.525 176.821 176.300 -0.007 0.000 1.153 92 D CA -0.263 53.727 54.000 -0.016 0.000 0.918 92 D CB 1.410 42.200 40.800 -0.017 0.000 1.181 92 D HN -0.327 8.026 8.370 -0.029 0.000 0.435 93 A N 0.578 123.396 122.820 -0.003 0.000 1.948 93 A HA -0.296 4.022 4.320 -0.003 0.000 0.220 93 A C 1.802 179.398 177.584 0.020 0.000 1.177 93 A CA 3.238 55.277 52.037 0.004 0.000 0.636 93 A CB -0.250 18.751 19.000 0.002 0.000 0.815 93 A HN 0.517 8.664 8.150 -0.006 0.000 0.449 94 K N -2.513 117.903 120.400 0.026 0.000 2.097 94 K HA -0.283 4.073 4.320 0.059 0.000 0.205 94 K C 1.378 178.029 176.600 0.085 0.000 1.050 94 K CA 2.851 59.168 56.287 0.051 0.000 0.938 94 K CB -0.449 32.072 32.500 0.035 0.000 0.718 94 K HN -0.268 8.067 8.250 0.015 -0.076 0.442 95 N N 0.263 118.997 118.700 0.056 0.000 2.354 95 N HA -0.131 4.686 4.740 0.129 0.000 0.179 95 N C 2.198 177.781 175.510 0.123 0.000 1.021 95 N CA 2.725 55.826 53.050 0.085 0.000 0.887 95 N CB -0.174 38.311 38.487 -0.004 0.000 0.974 95 N HN -0.670 8.060 8.380 0.022 -0.337 0.437 96 V N 1.689 121.637 119.914 0.057 0.000 2.358 96 V HA -0.411 3.719 4.120 0.017 0.000 0.246 96 V C 1.763 177.870 176.094 0.020 0.000 1.047 96 V CA 4.500 66.812 62.300 0.019 0.000 1.035 96 V CB -0.712 31.098 31.823 -0.021 0.000 0.658 96 V HN -0.247 7.963 8.190 0.033 0.000 0.452 97 D N 0.315 120.744 120.400 0.048 0.000 2.144 97 D HA -0.263 4.371 4.640 -0.010 0.000 0.199 97 D C 2.271 178.622 176.300 0.086 0.000 0.984 97 D CA 3.418 57.445 54.000 0.044 0.000 0.834 97 D CB -0.284 40.553 40.800 0.061 0.000 0.955 97 D HN -0.352 8.051 8.370 0.055 0.000 0.465 98 Y N 1.641 121.981 120.300 0.067 0.000 2.181 98 Y HA -0.321 4.318 4.550 0.149 0.000 0.288 98 Y C 1.749 177.780 175.900 0.219 0.000 1.146 98 Y CA 3.578 61.761 58.100 0.138 0.000 1.164 98 Y CB 0.062 38.594 38.460 0.120 0.000 0.982 98 Y HN -0.423 7.940 8.280 0.280 0.086 0.515 99 C N -1.506 117.940 119.300 0.243 0.000 2.446 99 C HA -0.485 4.266 4.460 0.486 0.000 0.277 99 C C 1.621 176.647 174.990 0.059 0.000 1.275 99 C CA 5.243 64.421 59.018 0.266 0.000 1.727 99 C CB -0.102 27.788 27.740 0.251 0.000 2.010 99 C HN -0.211 8.104 8.230 0.280 0.083 0.486 100 K N 0.146 120.480 120.400 -0.110 0.000 2.032 100 K HA -0.370 3.608 4.320 -0.571 0.000 0.209 100 K C 2.293 178.886 176.600 -0.012 0.000 1.048 100 K CA 3.485 59.593 56.287 -0.299 0.000 0.927 100 K CB -0.248 31.984 32.500 -0.447 0.000 0.712 100 K HN -0.007 8.187 8.250 -0.092 0.000 0.441 101 E N -0.089 120.103 120.200 -0.013 0.000 2.072 101 E HA -0.302 4.092 4.350 0.072 0.000 0.191 101 E C 1.365 177.926 176.600 -0.064 0.000 0.985 101 E CA 2.806 59.207 56.400 0.002 0.000 0.801 101 E CB -0.047 29.644 29.700 -0.015 0.000 0.750 101 E HN -0.348 7.990 8.360 -0.036 0.000 0.452 102 W N 0.673 121.786 121.300 -0.312 0.000 2.333 102 W HA -0.408 4.053 4.660 -0.331 0.000 0.316 102 W C 1.965 178.292 176.519 -0.321 0.000 1.215 102 W CA 4.098 61.206 57.345 -0.396 0.000 1.278 102 W CB 0.136 29.241 29.460 -0.592 0.000 1.154 102 W HN 0.138 8.267 8.180 -0.085 0.000 0.486 103 L N -1.261 119.929 121.223 -0.055 0.000 2.017 103 L HA -0.437 3.805 4.340 -0.164 0.000 0.208 103 L C 1.666 178.357 176.870 -0.299 0.000 1.073 103 L CA 3.486 58.211 54.840 -0.192 0.000 0.745 103 L CB -0.460 41.465 42.059 -0.224 0.000 0.894 103 L HN -0.316 7.948 8.230 0.055 0.000 0.432 104 V N -0.405 119.410 119.914 -0.166 0.000 2.287 104 V HA -0.590 3.618 4.120 0.146 0.000 0.248 104 V C 2.214 178.221 176.094 -0.144 0.000 1.053 104 V CA 4.569 66.880 62.300 0.018 0.000 1.027 104 V CB -0.961 30.994 31.823 0.219 0.000 0.646 104 V HN -0.600 7.545 8.190 -0.074 0.000 0.447 105 N N -1.005 117.576 118.700 -0.198 0.000 2.270 105 N HA -0.220 4.444 4.740 -0.126 0.000 0.181 105 N C 2.570 177.767 175.510 -0.522 0.000 1.016 105 N CA 2.766 55.671 53.050 -0.243 0.000 0.870 105 N CB -0.485 37.962 38.487 -0.067 0.000 0.979 105 N HN -0.090 8.186 8.380 -0.175 0.000 0.431 106 H N 2.587 121.179 119.070 -0.797 0.000 2.357 106 H HA -0.124 3.968 4.556 -0.774 0.000 0.301 106 H C 2.032 177.024 175.328 -0.560 0.000 1.082 106 H CA 3.821 59.351 56.048 -0.863 0.000 1.342 106 H CB 0.222 29.141 29.762 -1.405 0.000 1.389 106 H HN 0.021 7.789 8.280 -0.712 0.084 0.511 107 I N -0.522 119.728 120.570 -0.533 0.000 2.163 107 I HA -0.587 3.355 4.170 -0.380 0.000 0.240 107 I C 1.641 177.234 176.117 -0.873 0.000 1.081 107 I CA 4.424 65.428 61.300 -0.494 0.000 1.353 107 I CB 0.032 37.886 38.000 -0.244 0.000 1.054 107 I HN 0.111 8.066 8.210 -0.425 0.000 0.407 108 K N -2.341 117.327 120.400 -1.220 0.000 2.217 108 K HA -0.222 2.354 4.320 -2.908 0.000 0.202 108 K C 2.240 177.948 176.600 -1.486 0.000 1.051 108 K CA 2.726 57.828 56.287 -1.975 0.000 0.952 108 K CB 0.021 31.107 32.500 -2.356 0.000 0.736 108 K HN -0.461 7.191 8.250 -0.997 0.000 0.453 109 G N -3.342 104.750 108.800 -1.181 0.000 2.595 109 G HA2 0.163 3.967 3.960 -0.261 0.000 0.213 109 G HA3 0.163 4.004 3.960 -0.276 -0.046 0.213 109 G C -0.085 174.598 174.900 -0.361 0.000 1.141 109 G CA 1.128 45.917 45.100 -0.517 0.000 0.806 109 G HN -0.087 7.529 8.290 -1.122 0.000 0.530 110 T N -0.083 114.150 114.554 -0.535 0.000 3.125 110 T HA 0.145 4.305 4.350 -0.317 0.000 0.252 110 T C 1.431 175.847 174.700 -0.473 0.000 0.981 110 T CA 2.739 64.523 62.100 -0.526 0.000 1.069 110 T CB 1.328 69.699 68.868 -0.828 0.000 1.091 110 T HN -0.452 7.362 8.240 -0.709 0.000 0.460 111 D N 3.766 123.835 120.400 -0.552 0.000 2.178 111 D HA -0.173 4.309 4.640 -0.263 0.000 0.201 111 D C 2.134 178.032 176.300 -0.670 0.000 0.980 111 D CA 3.243 56.966 54.000 -0.463 0.000 0.842 111 D CB -0.640 40.124 40.800 -0.059 0.000 0.948 111 D HN -0.103 7.832 8.370 -0.725 0.000 0.472 112 F N -0.692 118.944 119.950 -0.523 0.000 2.333 112 F HA -0.287 4.055 4.527 -0.308 0.000 0.300 112 F C 1.800 177.455 175.800 -0.242 0.000 1.083 112 F CA 0.916 58.708 58.000 -0.347 0.000 1.395 112 F CB -0.891 37.944 39.000 -0.275 0.000 1.056 112 F HN -0.177 8.012 8.300 -0.161 0.015 0.529 113 K N -1.682 118.698 120.400 -0.032 0.000 2.283 113 K HA -0.278 4.105 4.320 0.105 0.000 0.202 113 K C 1.108 177.801 176.600 0.155 0.000 1.048 113 K CA 2.266 58.612 56.287 0.098 0.000 0.948 113 K CB -0.149 32.456 32.500 0.175 0.000 0.742 113 K HN -0.493 7.566 8.250 -0.089 0.138 0.458 114 Y N -6.177 114.160 120.300 0.062 0.000 2.490 114 Y HA 0.134 4.565 4.550 -0.199 0.000 0.281 114 Y C -0.892 175.032 175.900 0.039 0.000 1.174 114 Y CA -3.369 54.618 58.100 -0.188 0.000 1.295 114 Y CB -0.995 37.081 38.460 -0.640 0.000 1.062 114 Y HN -0.592 7.299 8.280 -0.428 0.132 0.522 115 K N 1.978 122.502 120.400 0.207 0.000 2.472 115 K HA -0.343 4.287 4.320 0.517 0.000 0.280 115 K C 0.876 177.606 176.600 0.216 0.000 1.028 115 K CA 1.699 58.142 56.287 0.260 0.000 1.045 115 K CB -0.528 31.977 32.500 0.009 0.000 0.902 115 K HN -0.797 7.307 8.250 0.006 0.149 0.478 116 G N 4.442 113.402 108.800 0.267 0.000 2.184 116 G HA2 -0.286 3.746 3.960 0.120 0.000 0.264 116 G HA3 -0.286 3.718 3.960 0.073 0.000 0.264 116 G C 0.466 175.487 174.900 0.202 0.000 0.975 116 G CA 1.114 46.312 45.100 0.164 0.000 0.642 116 G HN -0.052 8.460 8.290 0.370 0.000 0.536 117 K N -1.944 118.600 120.400 0.240 0.000 2.360 117 K HA 0.268 4.690 4.320 0.170 0.000 0.196 117 K C 0.044 176.704 176.600 0.102 0.000 1.049 117 K CA -0.394 56.003 56.287 0.184 0.000 1.049 117 K CB 0.856 33.505 32.500 0.249 0.000 0.881 117 K HN -0.033 8.250 8.250 0.307 0.151 0.542 118 L N 0.000 121.245 121.223 0.036 0.000 2.949 118 L HA 0.000 4.243 4.340 -0.162 0.000 0.249 118 L CA 0.000 54.725 54.840 -0.191 0.000 0.813 118 L CB 0.000 41.591 42.059 -0.780 0.000 0.961 118 L HN 0.000 8.358 8.230 0.213 0.000 0.502