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 1l2k_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE Y 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 V HA 0.000 4.127 4.120 0.011 0.000 0.244 1 V C 0.000 176.053 176.094 -0.068 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 1 V CB 0.000 31.835 31.823 0.019 0.000 1.184 2 L N 3.043 124.186 121.223 -0.134 0.000 2.334 2 L HA 0.247 4.563 4.340 -0.287 -0.149 0.277 2 L C 0.390 177.173 176.870 -0.146 0.000 1.075 2 L CA -0.893 53.737 54.840 -0.349 0.000 0.804 2 L CB 1.542 42.954 42.059 -1.079 0.000 1.174 2 L HN 0.151 8.358 8.230 -0.038 0.000 0.438 3 S N 3.931 119.559 115.700 -0.120 0.000 2.624 3 S HA 0.107 4.616 4.470 0.065 0.000 0.263 3 S C 0.957 175.621 174.600 0.106 0.000 1.287 3 S CA -0.837 57.371 58.200 0.014 0.000 0.990 3 S CB 1.864 65.057 63.200 -0.011 0.000 0.950 3 S HN 0.382 8.928 8.310 -0.171 -0.338 0.561 4 E N 1.018 121.314 120.200 0.160 0.000 2.110 4 E HA -0.305 4.251 4.350 0.345 0.000 0.193 4 E C 2.380 179.071 176.600 0.152 0.000 0.988 4 E CA 3.616 60.140 56.400 0.207 0.000 0.804 4 E CB -0.577 29.201 29.700 0.129 0.000 0.745 4 E HN 0.622 9.053 8.360 0.118 0.000 0.458 5 G N -1.307 107.536 108.800 0.072 0.000 2.422 5 G HA2 -0.214 3.755 3.960 0.015 0.000 0.218 5 G HA3 -0.214 3.775 3.960 0.048 0.000 0.218 5 G C 1.437 176.351 174.900 0.023 0.000 1.146 5 G CA 1.815 46.938 45.100 0.039 0.000 0.769 5 G HN 0.214 8.524 8.290 0.056 0.013 0.547 6 E N 2.490 122.672 120.200 -0.031 0.000 2.072 6 E HA -0.250 4.052 4.350 -0.081 0.000 0.190 6 E C 2.261 178.813 176.600 -0.079 0.000 0.982 6 E CA 2.738 59.069 56.400 -0.115 0.000 0.803 6 E CB 0.040 29.588 29.700 -0.252 0.000 0.755 6 E HN -0.757 7.475 8.360 -0.038 0.105 0.453 7 W N -0.547 120.759 121.300 0.010 0.000 2.363 7 W HA -0.384 4.282 4.660 0.010 0.000 0.296 7 W C 1.993 178.532 176.519 0.034 0.000 1.212 7 W CA 3.390 60.742 57.345 0.013 0.000 1.260 7 W CB 0.170 29.631 29.460 0.002 0.000 1.131 7 W HN 0.110 8.314 8.180 0.039 0.000 0.530 8 Q N -0.464 119.492 119.800 0.260 0.000 2.119 8 Q HA -0.340 4.118 4.340 0.196 0.000 0.201 8 Q C 2.480 178.583 176.000 0.171 0.000 0.972 8 Q CA 3.370 59.282 55.803 0.181 0.000 0.847 8 Q CB -0.355 28.450 28.738 0.111 0.000 0.903 8 Q HN -0.178 8.133 8.270 0.230 0.097 0.433 9 L N -1.092 120.208 121.223 0.129 0.000 2.027 9 L HA -0.397 4.017 4.340 0.124 0.000 0.206 9 L C 1.985 178.981 176.870 0.210 0.000 1.074 9 L CA 3.073 57.991 54.840 0.130 0.000 0.745 9 L CB -0.208 41.884 42.059 0.056 0.000 0.898 9 L HN -0.558 7.643 8.230 0.099 0.089 0.433 10 V N -0.819 119.213 119.914 0.197 0.000 2.343 10 V HA -0.450 3.824 4.120 0.257 0.000 0.247 10 V C 2.428 178.690 176.094 0.281 0.000 1.051 10 V CA 4.496 66.939 62.300 0.238 0.000 1.036 10 V CB -0.443 31.507 31.823 0.212 0.000 0.654 10 V HN -0.374 7.909 8.190 0.155 0.000 0.451 11 L N -3.453 117.934 121.223 0.275 0.000 2.313 11 L HA -0.354 4.146 4.340 0.266 0.000 0.214 11 L C 1.932 178.944 176.870 0.237 0.000 1.119 11 L CA 2.131 57.120 54.840 0.248 0.000 0.809 11 L CB -0.730 41.442 42.059 0.189 0.000 0.933 11 L HN 0.246 8.645 8.230 0.281 0.000 0.449 12 H N 1.043 120.194 119.070 0.136 0.000 2.363 12 H HA -0.233 4.364 4.556 0.069 0.000 0.301 12 H C 2.200 177.562 175.328 0.057 0.000 1.074 12 H CA 4.012 60.112 56.048 0.087 0.000 1.354 12 H CB 0.405 30.213 29.762 0.077 0.000 1.397 12 H HN -0.399 8.057 8.280 0.329 0.022 0.516 13 V N -0.458 119.527 119.914 0.117 0.000 2.719 13 V HA -0.243 3.759 4.120 -0.197 0.000 0.252 13 V C 0.682 176.699 176.094 -0.128 0.000 1.065 13 V CA 1.550 63.831 62.300 -0.033 0.000 1.086 13 V CB -0.462 31.459 31.823 0.163 0.000 0.700 13 V HN -0.598 7.750 8.190 0.263 0.000 0.467 14 W N 0.381 121.597 121.300 -0.139 0.000 2.402 14 W HA -0.410 4.116 4.660 -0.223 0.000 0.286 14 W C 0.613 177.010 176.519 -0.203 0.000 1.221 14 W CA 3.301 60.546 57.345 -0.167 0.000 1.257 14 W CB 0.058 29.472 29.460 -0.076 0.000 1.120 14 W HN -0.319 7.930 8.180 0.289 0.105 0.551 15 A N -2.064 120.710 122.820 -0.078 0.000 1.940 15 A HA -0.300 4.107 4.320 -0.097 -0.146 0.219 15 A C 1.194 178.603 177.584 -0.292 0.000 1.176 15 A CA 2.893 54.837 52.037 -0.155 0.000 0.631 15 A CB -0.783 18.146 19.000 -0.118 0.000 0.814 15 A HN -0.495 7.670 8.150 0.026 0.000 0.446 16 K N -3.248 116.915 120.400 -0.395 0.000 2.097 16 K HA -0.195 3.962 4.320 -0.272 0.000 0.205 16 K C 2.659 178.970 176.600 -0.482 0.000 1.050 16 K CA 2.355 58.389 56.287 -0.422 0.000 0.938 16 K CB -0.584 31.538 32.500 -0.631 0.000 0.718 16 K HN -0.715 7.184 8.250 -0.401 0.110 0.442 17 V N 0.191 119.636 119.914 -0.783 0.000 2.407 17 V HA -0.339 2.903 4.120 -1.463 0.000 0.248 17 V C 2.250 177.860 176.094 -0.806 0.000 1.055 17 V CA 3.755 65.365 62.300 -1.150 0.000 1.049 17 V CB -0.857 30.001 31.823 -1.608 0.000 0.662 17 V HN -0.382 7.248 8.190 -0.786 0.089 0.455 18 E N -1.827 117.996 120.200 -0.628 0.000 2.409 18 E HA -0.311 3.822 4.350 -0.362 0.000 0.198 18 E C 1.207 177.686 176.600 -0.202 0.000 1.024 18 E CA 1.941 58.125 56.400 -0.360 0.000 0.861 18 E CB -0.595 28.963 29.700 -0.237 0.000 0.788 18 E HN -0.394 7.465 8.360 -0.658 0.106 0.521 19 A N -1.381 121.331 122.820 -0.181 0.000 2.066 19 A HA -0.097 4.178 4.320 -0.074 0.000 0.218 19 A C 0.074 177.634 177.584 -0.040 0.000 1.157 19 A CA 1.618 53.605 52.037 -0.084 0.000 0.670 19 A CB 0.287 19.253 19.000 -0.056 0.000 0.804 19 A HN -0.600 7.227 8.150 -0.245 0.177 0.453 20 D N -3.083 117.303 120.400 -0.023 0.000 2.823 20 D HA 0.194 4.835 4.640 0.002 0.000 0.255 20 D C -0.432 175.916 176.300 0.080 0.000 1.257 20 D CA -0.450 53.575 54.000 0.042 0.000 0.803 20 D CB -0.077 40.770 40.800 0.078 0.000 1.384 20 D HN -0.604 7.561 8.370 -0.090 0.150 0.541 21 V N 3.042 122.933 119.914 -0.039 0.000 2.343 21 V HA -0.383 3.640 4.120 -0.162 0.000 0.247 21 V C 1.331 177.419 176.094 -0.010 0.000 1.051 21 V CA 3.320 65.576 62.300 -0.074 0.000 1.036 21 V CB -0.311 31.463 31.823 -0.082 0.000 0.654 21 V HN 0.337 8.495 8.190 -0.054 0.000 0.451 22 A N -0.983 121.833 122.820 -0.007 0.000 1.902 22 A HA -0.228 4.083 4.320 -0.015 0.000 0.217 22 A C 2.114 179.683 177.584 -0.024 0.000 1.181 22 A CA 3.049 55.078 52.037 -0.013 0.000 0.623 22 A CB -0.747 18.245 19.000 -0.013 0.000 0.818 22 A HN 0.338 8.482 8.150 -0.010 0.000 0.443 23 G N -2.237 106.547 108.800 -0.028 0.000 2.402 23 G HA2 -0.323 3.744 3.960 -0.126 0.000 0.216 23 G HA3 -0.323 3.581 3.960 -0.093 0.000 0.216 23 G C 1.434 176.255 174.900 -0.132 0.000 1.162 23 G CA 2.023 47.066 45.100 -0.094 0.000 0.777 23 G HN -0.357 8.195 8.290 -0.007 -0.266 0.539 24 H N 2.952 121.952 119.070 -0.117 0.000 2.357 24 H HA -0.256 4.228 4.556 -0.119 0.000 0.301 24 H C 2.593 177.852 175.328 -0.115 0.000 1.082 24 H CA 4.268 60.240 56.048 -0.128 0.000 1.342 24 H CB -0.150 29.507 29.762 -0.176 0.000 1.389 24 H HN -0.477 7.881 8.280 0.129 0.000 0.511 25 G N -2.016 106.795 108.800 0.018 0.000 2.440 25 G HA2 -0.422 3.515 3.960 -0.039 0.000 0.218 25 G HA3 -0.422 3.522 3.960 -0.026 0.000 0.218 25 G C 0.839 175.686 174.900 -0.088 0.000 1.154 25 G CA 1.928 47.007 45.100 -0.036 0.000 0.767 25 G HN 0.182 8.490 8.290 0.031 0.000 0.552 26 Q N 1.740 121.484 119.800 -0.094 0.000 2.084 26 Q HA -0.364 3.881 4.340 -0.159 0.000 0.202 26 Q C 2.064 177.978 176.000 -0.144 0.000 0.978 26 Q CA 3.204 58.929 55.803 -0.128 0.000 0.844 26 Q CB 0.063 28.739 28.738 -0.104 0.000 0.898 26 Q HN -0.347 7.880 8.270 -0.072 0.000 0.426 27 D N 0.396 120.723 120.400 -0.121 0.000 2.117 27 D HA -0.270 4.304 4.640 -0.109 0.000 0.197 27 D C 2.635 178.873 176.300 -0.105 0.000 0.987 27 D CA 3.493 57.427 54.000 -0.111 0.000 0.829 27 D CB -0.368 40.362 40.800 -0.117 0.000 0.961 27 D HN -0.550 7.750 8.370 -0.115 0.000 0.460 28 I N 0.074 120.588 120.570 -0.093 0.000 2.202 28 I HA -0.502 3.644 4.170 -0.040 0.000 0.242 28 I C 1.847 177.843 176.117 -0.201 0.000 1.091 28 I CA 4.377 65.626 61.300 -0.085 0.000 1.368 28 I CB 0.071 38.051 38.000 -0.033 0.000 1.058 28 I HN -0.171 7.991 8.210 -0.080 0.000 0.410 29 L N -1.171 119.866 121.223 -0.311 0.000 2.083 29 L HA -0.402 3.529 4.340 -0.682 0.000 0.209 29 L C 2.289 178.651 176.870 -0.847 0.000 1.083 29 L CA 3.398 57.842 54.840 -0.661 0.000 0.752 29 L CB -0.319 41.346 42.059 -0.656 0.000 0.899 29 L HN -0.465 7.621 8.230 -0.241 0.000 0.433 30 I N -1.132 119.180 120.570 -0.431 0.000 2.252 30 I HA -0.442 3.626 4.170 -0.171 0.000 0.245 30 I C 2.135 178.146 176.117 -0.176 0.000 1.102 30 I CA 3.917 65.074 61.300 -0.237 0.000 1.385 30 I CB -0.203 37.718 38.000 -0.132 0.000 1.064 30 I HN -0.057 7.959 8.210 -0.323 0.000 0.414 31 R N -0.184 120.215 120.500 -0.168 0.000 2.081 31 R HA -0.319 3.948 4.340 -0.120 0.000 0.235 31 R C 2.087 178.315 176.300 -0.121 0.000 1.131 31 R CA 2.572 58.595 56.100 -0.128 0.000 0.960 31 R CB -0.771 29.477 30.300 -0.087 0.000 0.856 31 R HN -0.178 7.989 8.270 -0.173 0.000 0.436 32 L N -1.054 120.076 121.223 -0.156 0.000 2.056 32 L HA -0.256 4.128 4.340 0.074 0.000 0.207 32 L C 1.498 178.411 176.870 0.071 0.000 1.078 32 L CA 3.509 58.319 54.840 -0.049 0.000 0.749 32 L CB -0.199 41.783 42.059 -0.127 0.000 0.901 32 L HN -0.202 7.792 8.230 -0.246 0.088 0.433 33 F N -2.076 117.861 119.950 -0.021 0.000 2.186 33 F HA -0.027 4.501 4.527 0.002 0.000 0.299 33 F C 2.525 178.279 175.800 -0.076 0.000 1.090 33 F CA 0.308 58.286 58.000 -0.036 0.000 1.307 33 F CB -1.196 37.764 39.000 -0.067 0.000 1.019 33 F HN -0.107 7.992 8.300 -0.336 0.000 0.489 34 K N -2.242 118.201 120.400 0.071 0.000 2.116 34 K HA -0.147 4.167 4.320 -0.010 0.000 0.203 34 K C 2.121 178.642 176.600 -0.132 0.000 1.052 34 K CA 1.884 58.153 56.287 -0.031 0.000 0.952 34 K CB -0.310 32.157 32.500 -0.056 0.000 0.729 34 K HN 0.000 8.274 8.250 0.039 0.000 0.446 35 S N -2.034 113.536 115.700 -0.215 0.000 2.425 35 S HA -0.076 4.146 4.470 -0.413 0.000 0.225 35 S C 0.203 174.303 174.600 -0.833 0.000 1.024 35 S CA 2.149 60.054 58.200 -0.492 0.000 0.951 35 S CB 0.929 63.812 63.200 -0.529 0.000 0.796 35 S HN -0.281 7.940 8.310 -0.149 0.000 0.498 36 H N -0.310 118.650 119.070 -0.184 0.000 2.607 36 H HA 0.570 5.001 4.556 -0.269 -0.036 0.248 36 H C -2.092 173.186 175.328 -0.083 0.000 1.355 36 H CA -3.003 52.897 56.048 -0.246 0.000 1.524 36 H CB -0.490 28.975 29.762 -0.495 0.000 1.563 36 H HN -0.206 7.992 8.280 -0.136 0.000 0.509 37 P HA -0.205 4.377 4.420 0.039 -0.138 0.218 37 P C 0.545 177.870 177.300 0.041 0.000 1.146 37 P CA 1.960 65.074 63.100 0.024 0.000 0.813 37 P CB 0.394 32.091 31.700 -0.005 0.000 0.778 38 E N -4.630 115.600 120.200 0.051 0.000 2.268 38 E HA -0.296 4.112 4.350 0.097 0.000 0.195 38 E C 1.218 177.860 176.600 0.071 0.000 0.995 38 E CA 2.378 58.829 56.400 0.085 0.000 0.836 38 E CB -1.644 28.148 29.700 0.153 0.000 0.763 38 E HN 0.434 8.784 8.360 0.045 0.037 0.491 39 T N -2.317 112.240 114.554 0.004 0.000 2.904 39 T HA -0.182 4.176 4.350 0.014 0.000 0.267 39 T C 2.066 176.946 174.700 0.300 0.000 1.059 39 T CA 2.621 64.780 62.100 0.098 0.000 1.137 39 T CB 0.173 69.154 68.868 0.189 0.000 0.879 39 T HN -0.051 8.053 8.240 0.023 0.149 0.467 40 L N 1.867 123.149 121.223 0.099 0.000 2.141 40 L HA -0.178 3.852 4.340 -0.518 0.000 0.209 40 L C 1.577 178.456 176.870 0.016 0.000 1.094 40 L CA 2.602 57.302 54.840 -0.233 0.000 0.763 40 L CB -0.299 41.476 42.059 -0.474 0.000 0.908 40 L HN -0.692 7.472 8.230 0.089 0.119 0.437 41 E N -2.635 117.603 120.200 0.064 0.000 2.265 41 E HA -0.265 4.115 4.350 0.049 0.000 0.196 41 E C 0.887 177.544 176.600 0.096 0.000 0.996 41 E CA 1.881 58.327 56.400 0.077 0.000 0.832 41 E CB -0.532 29.219 29.700 0.085 0.000 0.756 41 E HN -0.464 7.918 8.360 0.066 0.019 0.491 42 K N -3.949 116.526 120.400 0.124 0.000 2.366 42 K HA -0.081 4.254 4.320 0.024 0.000 0.198 42 K C 0.443 176.963 176.600 -0.134 0.000 1.044 42 K CA 0.025 56.317 56.287 0.008 0.000 0.973 42 K CB 0.236 32.735 32.500 -0.000 0.000 0.767 42 K HN -0.657 7.548 8.250 0.184 0.155 0.475 43 F N -0.304 119.659 119.950 0.021 0.000 2.313 43 F HA 0.094 4.569 4.527 -0.088 0.000 0.369 43 F C 0.118 175.861 175.800 -0.095 0.000 1.109 43 F CA -0.645 57.328 58.000 -0.046 0.000 1.132 43 F CB 0.191 39.234 39.000 0.073 0.000 1.291 43 F HN -0.457 7.852 8.300 0.290 0.165 0.496 44 D N 5.867 126.282 120.400 0.026 0.000 2.218 44 D HA -0.238 4.419 4.640 0.029 0.000 0.204 44 D C 0.874 177.154 176.300 -0.033 0.000 0.976 44 D CA 3.388 57.388 54.000 0.001 0.000 0.853 44 D CB 0.042 40.826 40.800 -0.026 0.000 0.939 44 D HN 0.287 8.644 8.370 -0.021 0.000 0.481 45 R N -2.451 117.951 120.500 -0.164 0.000 2.189 45 R HA -0.153 4.045 4.340 -0.236 0.000 0.223 45 R C 0.327 176.403 176.300 -0.372 0.000 1.092 45 R CA 2.135 57.999 56.100 -0.392 0.000 0.989 45 R CB 0.138 29.992 30.300 -0.743 0.000 0.876 45 R HN 0.094 8.244 8.270 -0.147 0.031 0.457 46 F N -5.910 114.102 119.950 0.103 0.000 2.798 46 F HA 0.283 4.807 4.527 -0.005 0.000 0.328 46 F C 0.418 176.109 175.800 -0.180 0.000 1.098 46 F CA -1.004 56.958 58.000 -0.063 0.000 1.172 46 F CB 1.045 39.895 39.000 -0.251 0.000 1.072 46 F HN -0.565 7.544 8.300 -0.044 0.165 0.555 47 K N 0.447 120.910 120.400 0.106 0.000 2.442 47 K HA -0.262 4.019 4.320 -0.065 0.000 0.198 47 K C -0.104 176.508 176.600 0.019 0.000 1.042 47 K CA 2.246 58.546 56.287 0.021 0.000 0.958 47 K CB -0.707 31.823 32.500 0.050 0.000 0.766 47 K HN -0.581 7.755 8.250 0.143 0.000 0.474 48 H N -4.661 114.418 119.070 0.015 0.000 2.529 48 H HA -0.051 4.509 4.556 0.005 0.000 0.277 48 H C -0.171 175.164 175.328 0.013 0.000 0.999 48 H CA -0.144 55.912 56.048 0.013 0.000 1.256 48 H CB -0.584 29.189 29.762 0.019 0.000 1.402 48 H HN -0.159 8.308 8.280 0.378 0.040 0.566 49 L N 0.171 121.073 121.223 -0.535 0.000 2.410 49 L HA -0.185 4.122 4.340 -0.283 -0.136 0.273 49 L C -0.274 176.500 176.870 -0.160 0.000 1.144 49 L CA 0.701 55.334 54.840 -0.344 0.000 0.863 49 L CB -0.066 41.788 42.059 -0.341 0.000 1.140 49 L HN -0.741 7.066 8.230 -0.632 0.044 0.463 50 K N 1.145 121.491 120.400 -0.091 0.000 2.367 50 K HA 0.198 4.484 4.320 -0.057 0.000 0.198 50 K C 0.367 176.942 176.600 -0.041 0.000 1.132 50 K CA 0.144 56.399 56.287 -0.053 0.000 0.941 50 K CB 2.201 34.685 32.500 -0.027 0.000 1.052 50 K HN 0.669 9.282 8.250 -0.080 -0.412 0.507 51 T N -2.289 112.243 114.554 -0.037 0.000 2.952 51 T HA 0.242 4.577 4.350 -0.025 0.000 0.286 51 T C 0.194 174.877 174.700 -0.029 0.000 1.024 51 T CA -2.396 59.687 62.100 -0.028 0.000 1.029 51 T CB 3.658 72.514 68.868 -0.021 0.000 1.094 51 T HN -0.694 7.726 8.240 -0.041 -0.204 0.515 52 E N 3.780 123.965 120.200 -0.025 0.000 2.110 52 E HA -0.413 3.923 4.350 -0.023 0.000 0.193 52 E C 1.305 177.888 176.600 -0.029 0.000 0.988 52 E CA 3.525 59.909 56.400 -0.026 0.000 0.804 52 E CB -0.345 29.338 29.700 -0.028 0.000 0.745 52 E HN 0.624 8.970 8.360 -0.024 0.000 0.458 53 A N -1.228 121.577 122.820 -0.025 0.000 1.883 53 A HA -0.239 4.067 4.320 -0.024 0.000 0.217 53 A C 2.347 179.918 177.584 -0.021 0.000 1.186 53 A CA 3.012 55.036 52.037 -0.022 0.000 0.624 53 A CB -0.931 18.059 19.000 -0.016 0.000 0.822 53 A HN 0.131 8.255 8.150 -0.023 0.013 0.444 54 E N -1.783 118.404 120.200 -0.021 0.000 2.077 54 E HA -0.421 3.926 4.350 -0.004 0.000 0.193 54 E C 2.553 179.133 176.600 -0.033 0.000 0.989 54 E CA 2.757 59.145 56.400 -0.020 0.000 0.800 54 E CB -0.158 29.525 29.700 -0.029 0.000 0.746 54 E HN -0.544 7.803 8.360 -0.022 0.000 0.452 55 M N -1.315 118.257 119.600 -0.047 0.000 2.117 55 M HA -0.337 4.095 4.480 -0.080 0.000 0.262 55 M C 2.774 179.038 176.300 -0.060 0.000 1.065 55 M CA 3.790 59.054 55.300 -0.060 0.000 1.114 55 M CB 0.083 32.661 32.600 -0.036 0.000 1.361 55 M HN -0.412 7.758 8.290 -0.042 0.095 0.408 56 K N -2.318 118.053 120.400 -0.048 0.000 2.211 56 K HA -0.234 4.049 4.320 -0.061 0.000 0.203 56 K C 1.237 177.818 176.600 -0.032 0.000 1.050 56 K CA 2.311 58.569 56.287 -0.048 0.000 0.945 56 K CB -0.090 32.384 32.500 -0.044 0.000 0.732 56 K HN 0.027 8.252 8.250 -0.042 0.000 0.451 57 A N -4.620 118.189 122.820 -0.019 0.000 2.169 57 A HA -0.022 4.295 4.320 -0.005 0.000 0.212 57 A C -0.667 176.926 177.584 0.014 0.000 1.153 57 A CA 0.316 52.352 52.037 -0.002 0.000 0.756 57 A CB 0.592 19.596 19.000 0.006 0.000 0.813 57 A HN -0.551 7.464 8.150 -0.020 0.123 0.471 58 S N -1.172 114.535 115.700 0.012 0.000 2.455 58 S HA 0.015 4.530 4.470 0.076 0.000 0.278 58 S C 0.871 175.496 174.600 0.042 0.000 1.216 58 S CA 0.012 58.240 58.200 0.047 0.000 1.055 58 S CB 0.320 63.552 63.200 0.054 0.000 0.939 58 S HN -0.661 7.481 8.310 -0.011 0.162 0.494 59 E N 8.312 128.551 120.200 0.065 0.000 2.107 59 E HA -0.271 4.102 4.350 0.038 0.000 0.191 59 E C 1.216 177.875 176.600 0.098 0.000 0.982 59 E CA 3.058 59.495 56.400 0.061 0.000 0.809 59 E CB -0.069 29.665 29.700 0.056 0.000 0.756 59 E HN 0.648 9.053 8.360 0.074 0.000 0.459 60 D N -0.433 120.061 120.400 0.156 0.000 2.178 60 D HA -0.213 4.547 4.640 0.201 0.000 0.202 60 D C 2.067 178.567 176.300 0.334 0.000 0.974 60 D CA 3.032 57.181 54.000 0.248 0.000 0.841 60 D CB -0.020 40.957 40.800 0.295 0.000 0.953 60 D HN -0.346 8.117 8.370 0.154 0.000 0.478 61 L N -0.671 120.652 121.223 0.166 0.000 2.093 61 L HA -0.237 3.809 4.340 -0.491 0.000 0.208 61 L C 1.221 178.045 176.870 -0.077 0.000 1.085 61 L CA 2.898 57.608 54.840 -0.217 0.000 0.755 61 L CB -0.146 41.649 42.059 -0.439 0.000 0.904 61 L HN -0.401 7.896 8.230 0.139 0.017 0.435 62 K N -1.090 119.300 120.400 -0.017 0.000 2.097 62 K HA -0.397 3.895 4.320 -0.048 0.000 0.206 62 K C 2.187 178.810 176.600 0.037 0.000 1.049 62 K CA 3.500 59.781 56.287 -0.010 0.000 0.933 62 K CB -0.294 32.203 32.500 -0.005 0.000 0.717 62 K HN -0.657 7.520 8.250 -0.001 0.073 0.442 63 K N -2.197 118.261 120.400 0.096 0.000 2.026 63 K HA -0.340 4.028 4.320 0.080 0.000 0.208 63 K C 2.187 178.882 176.600 0.157 0.000 1.048 63 K CA 3.664 60.024 56.287 0.121 0.000 0.929 63 K CB -0.079 32.511 32.500 0.151 0.000 0.713 63 K HN -0.254 7.966 8.250 0.111 0.096 0.439 64 H N -0.686 118.474 119.070 0.149 0.000 2.423 64 H HA -0.168 4.500 4.556 0.187 0.000 0.297 64 H C 2.009 177.401 175.328 0.107 0.000 1.075 64 H CA 2.946 59.106 56.048 0.186 0.000 1.342 64 H CB -0.002 29.974 29.762 0.357 0.000 1.395 64 H HN -0.490 7.998 8.280 0.346 0.000 0.530 65 G N -1.443 107.348 108.800 -0.014 0.000 2.442 65 G HA2 -0.360 3.558 3.960 -0.071 0.000 0.219 65 G HA3 -0.360 3.532 3.960 -0.114 0.000 0.219 65 G C 1.126 175.985 174.900 -0.069 0.000 1.141 65 G CA 2.163 47.214 45.100 -0.081 0.000 0.763 65 G HN -0.074 8.153 8.290 0.051 0.093 0.554 66 V N 2.948 122.842 119.914 -0.032 0.000 2.307 66 V HA -0.547 3.564 4.120 -0.014 0.000 0.245 66 V C 1.736 177.820 176.094 -0.016 0.000 1.045 66 V CA 4.141 66.433 62.300 -0.013 0.000 1.024 66 V CB -0.041 31.789 31.823 0.010 0.000 0.651 66 V HN -0.543 7.540 8.190 -0.008 0.102 0.449 67 T N 2.259 116.789 114.554 -0.040 0.000 2.720 67 T HA -0.423 3.938 4.350 0.018 0.000 0.268 67 T C 2.015 176.679 174.700 -0.059 0.000 1.037 67 T CA 5.522 67.601 62.100 -0.036 0.000 1.144 67 T CB -0.322 68.528 68.868 -0.030 0.000 0.864 67 T HN -0.603 7.616 8.240 -0.035 0.000 0.444 68 V N 1.313 121.135 119.914 -0.153 0.000 2.295 68 V HA -0.497 3.606 4.120 -0.028 0.000 0.246 68 V C 1.325 177.427 176.094 0.013 0.000 1.049 68 V CA 4.718 66.975 62.300 -0.071 0.000 1.024 68 V CB -0.188 31.584 31.823 -0.084 0.000 0.648 68 V HN -0.097 7.937 8.190 -0.261 0.000 0.447 69 L N -1.907 119.341 121.223 0.042 0.000 2.217 69 L HA -0.310 4.172 4.340 0.236 0.000 0.211 69 L C 2.438 179.433 176.870 0.208 0.000 1.107 69 L CA 2.924 57.862 54.840 0.163 0.000 0.783 69 L CB -0.601 41.518 42.059 0.100 0.000 0.919 69 L HN -0.462 7.767 8.230 -0.001 0.000 0.442 70 T N 1.762 116.380 114.554 0.106 0.000 2.812 70 T HA -0.346 4.092 4.350 0.147 0.000 0.264 70 T C 1.300 176.046 174.700 0.077 0.000 1.042 70 T CA 5.047 67.210 62.100 0.104 0.000 1.140 70 T CB -0.497 68.409 68.868 0.063 0.000 0.870 70 T HN 0.183 8.459 8.240 0.060 0.000 0.445 71 A N 1.455 124.304 122.820 0.049 0.000 1.898 71 A HA -0.136 4.203 4.320 0.032 0.000 0.216 71 A C 1.868 179.429 177.584 -0.038 0.000 1.181 71 A CA 2.917 54.968 52.037 0.024 0.000 0.620 71 A CB -0.721 18.305 19.000 0.043 0.000 0.819 71 A HN -0.504 7.674 8.150 0.047 0.000 0.442 72 L N -1.964 119.213 121.223 -0.077 0.000 2.093 72 L HA -0.252 3.888 4.340 -0.334 0.000 0.208 72 L C 1.932 178.583 176.870 -0.364 0.000 1.085 72 L CA 2.332 57.016 54.840 -0.261 0.000 0.755 72 L CB -0.413 41.481 42.059 -0.276 0.000 0.904 72 L HN -0.153 8.067 8.230 -0.017 0.000 0.435 73 G N -2.257 106.434 108.800 -0.181 0.000 2.422 73 G HA2 -0.400 3.709 3.960 0.248 0.000 0.218 73 G HA3 -0.400 2.953 3.960 -1.012 0.000 0.218 73 G C 0.468 175.256 174.900 -0.187 0.000 1.146 73 G CA 2.104 47.046 45.100 -0.264 0.000 0.769 73 G HN 0.069 8.401 8.290 0.070 0.000 0.547 74 A N 1.453 124.230 122.820 -0.072 0.000 1.969 74 A HA -0.194 4.107 4.320 -0.032 0.000 0.218 74 A C 1.815 179.357 177.584 -0.070 0.000 1.169 74 A CA 2.566 54.576 52.037 -0.045 0.000 0.635 74 A CB -0.679 18.320 19.000 -0.003 0.000 0.810 74 A HN -0.486 7.645 8.150 -0.032 0.000 0.445 75 I N -2.055 118.455 120.570 -0.100 0.000 2.233 75 I HA -0.477 3.710 4.170 0.027 0.000 0.243 75 I C 2.333 178.403 176.117 -0.078 0.000 1.093 75 I CA 3.736 65.003 61.300 -0.055 0.000 1.380 75 I CB 0.193 38.135 38.000 -0.096 0.000 1.067 75 I HN -0.813 7.211 8.210 -0.131 0.108 0.413 76 L N -0.703 120.387 121.223 -0.221 0.000 2.083 76 L HA -0.384 3.936 4.340 -0.033 0.000 0.209 76 L C 2.212 178.932 176.870 -0.251 0.000 1.083 76 L CA 3.157 57.872 54.840 -0.207 0.000 0.752 76 L CB -0.610 41.191 42.059 -0.429 0.000 0.899 76 L HN -0.079 7.953 8.230 -0.331 0.000 0.433 77 K N -1.575 118.693 120.400 -0.220 0.000 2.442 77 K HA -0.235 3.978 4.320 -0.178 0.000 0.198 77 K C 1.026 177.498 176.600 -0.212 0.000 1.042 77 K CA 2.423 58.603 56.287 -0.179 0.000 0.958 77 K CB -0.385 32.058 32.500 -0.095 0.000 0.766 77 K HN -0.314 7.791 8.250 -0.218 0.014 0.474 78 K N -3.055 117.221 120.400 -0.206 0.000 2.459 78 K HA -0.000 4.243 4.320 -0.127 0.000 0.193 78 K C -0.253 176.125 176.600 -0.370 0.000 1.030 78 K CA -1.203 54.978 56.287 -0.177 0.000 1.026 78 K CB -0.103 32.366 32.500 -0.051 0.000 0.809 78 K HN -0.577 7.403 8.250 -0.169 0.168 0.504 79 K N -1.479 118.463 120.400 -0.763 0.000 3.278 79 K HA -0.351 2.108 4.320 -3.101 0.000 0.270 79 K C -0.251 175.742 176.600 -1.012 0.000 0.955 79 K CA 1.084 56.383 56.287 -1.647 0.000 0.723 79 K CB -2.678 28.939 32.500 -1.473 0.000 1.382 79 K HN -0.062 7.606 8.250 -0.670 0.181 0.461 80 G N -3.739 104.717 108.800 -0.573 0.000 2.284 80 G HA2 -0.398 3.320 3.960 -0.403 0.000 0.230 80 G HA3 -0.398 3.338 3.960 -0.373 0.000 0.230 80 G C 0.377 174.752 174.900 -0.874 0.000 1.021 80 G CA 0.054 44.831 45.100 -0.538 0.000 0.619 80 G HN 0.340 8.379 8.290 -0.417 0.000 0.510 81 H N 3.890 122.722 119.070 -0.397 0.000 2.680 81 H HA 0.149 4.549 4.556 -0.261 0.000 0.224 81 H C -0.855 174.364 175.328 -0.182 0.000 1.866 81 H CA -1.242 54.644 56.048 -0.269 0.000 1.302 81 H CB -1.462 28.198 29.762 -0.170 0.000 1.709 81 H HN -0.522 7.245 8.280 -0.557 0.179 0.537 82 H N -3.225 115.867 119.070 0.037 0.000 2.512 82 H HA 0.309 5.070 4.556 0.023 -0.192 0.276 82 H C 0.340 175.693 175.328 0.041 0.000 1.126 82 H CA -1.741 54.325 56.048 0.030 0.000 1.060 82 H CB 0.669 30.447 29.762 0.027 0.000 1.646 82 H HN -0.717 7.030 8.280 -0.792 0.058 0.571 83 E N 2.694 123.020 120.200 0.211 0.000 2.065 83 E HA -0.447 4.021 4.350 0.197 0.000 0.201 83 E C 0.684 177.352 176.600 0.113 0.000 1.016 83 E CA 3.722 60.218 56.400 0.159 0.000 0.818 83 E CB -0.673 29.084 29.700 0.094 0.000 0.749 83 E HN 0.179 8.611 8.360 0.120 0.000 0.453 84 A N -2.586 120.288 122.820 0.090 0.000 1.972 84 A HA -0.146 4.207 4.320 0.055 0.000 0.219 84 A C 1.776 179.400 177.584 0.067 0.000 1.169 84 A CA 2.765 54.841 52.037 0.065 0.000 0.635 84 A CB -0.837 18.192 19.000 0.049 0.000 0.810 84 A HN 0.341 8.544 8.150 0.089 0.000 0.446 85 E N -2.551 117.700 120.200 0.084 0.000 2.250 85 E HA -0.040 4.347 4.350 0.062 0.000 0.192 85 E C 1.773 178.412 176.600 0.065 0.000 0.986 85 E CA 1.596 58.039 56.400 0.072 0.000 0.849 85 E CB 0.340 30.083 29.700 0.072 0.000 0.797 85 E HN -0.575 7.742 8.360 0.109 0.108 0.482 86 L N -0.054 121.207 121.223 0.062 0.000 2.249 86 L HA -0.100 4.250 4.340 0.018 0.000 0.207 86 L C 0.784 177.668 176.870 0.023 0.000 1.090 86 L CA 2.049 56.898 54.840 0.014 0.000 0.802 86 L CB 0.154 42.177 42.059 -0.060 0.000 0.947 86 L HN 0.240 8.529 8.230 0.098 0.000 0.453 87 K N 0.145 120.572 120.400 0.045 0.000 2.009 87 K HA -0.298 4.043 4.320 0.034 0.000 0.210 87 K C -0.849 175.776 176.600 0.040 0.000 1.049 87 K CA 5.752 62.062 56.287 0.040 0.000 0.929 87 K CB -2.023 30.502 32.500 0.042 0.000 0.714 87 K HN -0.138 8.148 8.250 0.060 0.000 0.440 88 P HA -0.092 4.508 4.420 0.039 -0.156 0.218 88 P C 1.310 178.665 177.300 0.091 0.000 1.149 88 P CA 2.320 65.454 63.100 0.057 0.000 0.817 88 P CB -0.390 31.347 31.700 0.061 0.000 0.785 89 L N -1.111 120.172 121.223 0.101 0.000 2.027 89 L HA -0.211 4.276 4.340 0.245 0.000 0.206 89 L C 1.700 178.671 176.870 0.167 0.000 1.074 89 L CA 2.895 57.821 54.840 0.143 0.000 0.745 89 L CB -0.337 41.757 42.059 0.058 0.000 0.898 89 L HN -0.674 7.583 8.230 0.077 0.019 0.433 90 A N -1.680 121.193 122.820 0.088 0.000 1.902 90 A HA -0.424 4.042 4.320 0.243 0.000 0.217 90 A C 2.176 179.792 177.584 0.052 0.000 1.181 90 A CA 3.203 55.324 52.037 0.140 0.000 0.623 90 A CB -0.569 18.494 19.000 0.104 0.000 0.818 90 A HN 0.005 8.185 8.150 0.050 0.000 0.443 91 Q N -2.389 117.409 119.800 -0.004 0.000 2.050 91 Q HA -0.437 3.799 4.340 -0.174 0.000 0.202 91 Q C 2.488 178.391 176.000 -0.163 0.000 0.980 91 Q CA 3.538 59.279 55.803 -0.103 0.000 0.840 91 Q CB 0.033 28.736 28.738 -0.058 0.000 0.898 91 Q HN -0.149 8.138 8.270 0.029 0.000 0.424 92 S N -0.074 115.588 115.700 -0.062 0.000 2.387 92 S HA -0.160 4.123 4.470 -0.310 0.000 0.226 92 S C 2.041 176.434 174.600 -0.346 0.000 1.026 92 S CA 3.326 61.401 58.200 -0.208 0.000 0.972 92 S CB -0.431 62.728 63.200 -0.069 0.000 0.814 92 S HN -0.367 7.970 8.310 0.045 0.000 0.477 93 H N 3.204 122.223 119.070 -0.085 0.000 2.502 93 H HA -0.048 4.599 4.556 0.152 0.000 0.283 93 H C 1.729 176.941 175.328 -0.194 0.000 1.015 93 H CA 3.215 59.286 56.048 0.038 0.000 1.298 93 H CB -0.423 29.476 29.762 0.229 0.000 1.411 93 H HN -0.074 8.413 8.280 0.345 0.000 0.556 94 A N -0.857 121.674 122.820 -0.483 0.000 1.861 94 A HA 0.039 3.709 4.320 -1.084 0.000 0.212 94 A C 1.373 178.257 177.584 -1.166 0.000 1.199 94 A CA 3.003 54.344 52.037 -1.160 0.000 0.613 94 A CB -0.094 17.887 19.000 -1.699 0.000 0.846 94 A HN -0.015 7.917 8.150 -0.364 0.000 0.446 95 T N -5.594 108.450 114.554 -0.849 0.000 3.051 95 T HA -0.110 3.896 4.350 -0.573 0.000 0.255 95 T C 1.313 175.822 174.700 -0.317 0.000 1.085 95 T CA 2.451 64.226 62.100 -0.542 0.000 1.109 95 T CB 0.621 69.283 68.868 -0.343 0.000 0.921 95 T HN -0.393 7.446 8.240 -0.669 0.000 0.488 96 K N 0.502 120.659 120.400 -0.404 0.000 2.273 96 K HA -0.047 4.125 4.320 -0.247 0.000 0.206 96 K C 1.431 177.829 176.600 -0.336 0.000 1.072 96 K CA 1.715 57.763 56.287 -0.398 0.000 0.953 96 K CB 1.121 33.270 32.500 -0.586 0.000 1.043 96 K HN -0.340 7.617 8.250 -0.487 0.000 0.477 97 H N -3.529 115.408 119.070 -0.221 0.000 2.512 97 H HA 0.057 4.493 4.556 -0.201 0.000 0.279 97 H C -0.252 174.981 175.328 -0.158 0.000 0.999 97 H CA 0.729 56.641 56.048 -0.226 0.000 1.283 97 H CB 0.849 30.394 29.762 -0.362 0.000 1.421 97 H HN -0.293 7.502 8.280 -0.808 0.000 0.554 98 K N -4.590 115.758 120.400 -0.085 0.000 3.393 98 K HA -0.364 4.056 4.320 -0.117 -0.170 0.272 98 K C -1.022 175.573 176.600 -0.009 0.000 1.004 98 K CA 0.777 57.030 56.287 -0.057 0.000 0.764 98 K CB -2.908 29.585 32.500 -0.011 0.000 1.373 98 K HN -0.035 8.067 8.250 -0.195 0.031 0.458 99 I N -1.057 119.542 120.570 0.049 0.000 2.312 99 I HA 0.305 4.468 4.170 -0.012 0.000 0.290 99 I C -1.951 174.213 176.117 0.078 0.000 1.008 99 I CA -4.931 56.419 61.300 0.083 0.000 1.226 99 I CB -0.514 37.644 38.000 0.264 0.000 1.371 99 I HN 0.375 8.506 8.210 0.050 0.109 0.468 100 P HA 0.124 4.564 4.420 0.032 0.000 0.269 100 P C 0.667 177.865 177.300 -0.170 0.000 1.215 100 P CA -0.764 62.224 63.100 -0.187 0.000 0.780 100 P CB 0.660 32.085 31.700 -0.460 0.000 0.898 101 I N 2.860 123.320 120.570 -0.185 0.000 2.335 101 I HA -0.455 3.482 4.170 -0.388 0.000 0.251 101 I C 1.667 177.644 176.117 -0.234 0.000 1.129 101 I CA 2.931 64.053 61.300 -0.296 0.000 1.402 101 I CB -0.649 37.160 38.000 -0.317 0.000 1.069 101 I HN 0.327 8.475 8.210 -0.102 0.000 0.424 102 K N 0.005 120.257 120.400 -0.247 0.000 2.152 102 K HA -0.253 3.854 4.320 -0.356 0.000 0.206 102 K C 2.115 178.368 176.600 -0.579 0.000 1.048 102 K CA 2.547 58.608 56.287 -0.378 0.000 0.933 102 K CB -0.861 31.447 32.500 -0.320 0.000 0.721 102 K HN 0.267 8.355 8.250 -0.226 0.027 0.447 103 Y N -2.808 117.205 120.300 -0.478 0.000 2.439 103 Y HA -0.256 4.012 4.550 -0.470 0.000 0.292 103 Y C 1.991 177.834 175.900 -0.096 0.000 1.130 103 Y CA 1.187 59.123 58.100 -0.275 0.000 1.254 103 Y CB 0.318 38.803 38.460 0.040 0.000 1.000 103 Y HN -0.515 7.563 8.280 -0.091 0.148 0.554 104 L N -1.882 119.364 121.223 0.039 0.000 2.240 104 L HA -0.329 4.117 4.340 0.176 0.000 0.211 104 L C 1.676 178.581 176.870 0.059 0.000 1.106 104 L CA 2.233 57.121 54.840 0.079 0.000 0.793 104 L CB -0.362 41.688 42.059 -0.014 0.000 0.927 104 L HN -0.154 7.874 8.230 -0.051 0.170 0.446 105 E N 0.801 120.961 120.200 -0.066 0.000 2.072 105 E HA -0.337 4.034 4.350 0.034 0.000 0.191 105 E C 2.163 178.821 176.600 0.097 0.000 0.985 105 E CA 3.170 59.554 56.400 -0.026 0.000 0.801 105 E CB -0.159 29.469 29.700 -0.121 0.000 0.750 105 E HN -0.613 7.536 8.360 -0.169 0.110 0.452 106 F N -1.668 118.265 119.950 -0.028 0.000 2.095 106 F HA -0.363 4.071 4.527 -0.155 0.000 0.298 106 F C 2.409 178.215 175.800 0.010 0.000 1.104 106 F CA 2.672 60.593 58.000 -0.132 0.000 1.232 106 F CB 0.191 38.953 39.000 -0.397 0.000 0.987 106 F HN -0.442 7.606 8.300 -0.309 0.067 0.475 107 I N -1.992 118.728 120.570 0.249 0.000 2.493 107 I HA -0.511 3.758 4.170 0.165 0.000 0.254 107 I C 0.901 177.108 176.117 0.151 0.000 1.160 107 I CA 2.928 64.338 61.300 0.184 0.000 1.445 107 I CB -0.056 38.056 38.000 0.187 0.000 1.086 107 I HN -0.332 8.024 8.210 0.242 0.000 0.433 108 S N 1.231 117.023 115.700 0.155 0.000 2.382 108 S HA -0.305 4.231 4.470 0.110 0.000 0.228 108 S C 2.257 176.946 174.600 0.148 0.000 1.027 108 S CA 3.949 62.230 58.200 0.135 0.000 0.991 108 S CB -0.887 62.393 63.200 0.133 0.000 0.823 108 S HN -0.364 7.946 8.310 0.164 0.099 0.469 109 E N 0.950 121.250 120.200 0.167 0.000 2.106 109 E HA -0.353 4.098 4.350 0.167 0.000 0.192 109 E C 2.150 178.852 176.600 0.170 0.000 0.984 109 E CA 2.512 59.015 56.400 0.172 0.000 0.806 109 E CB -0.568 29.245 29.700 0.189 0.000 0.750 109 E HN -0.387 7.986 8.360 0.181 0.096 0.458 110 A N -0.075 122.834 122.820 0.148 0.000 1.898 110 A HA -0.248 4.134 4.320 0.103 0.000 0.216 110 A C 1.899 179.568 177.584 0.142 0.000 1.181 110 A CA 3.190 55.298 52.037 0.118 0.000 0.620 110 A CB -0.632 18.408 19.000 0.067 0.000 0.819 110 A HN -0.469 7.684 8.150 0.156 0.091 0.442 111 I N -1.349 119.297 120.570 0.127 0.000 2.226 111 I HA -0.569 3.661 4.170 0.100 0.000 0.245 111 I C 2.010 178.199 176.117 0.119 0.000 1.100 111 I CA 4.625 65.996 61.300 0.118 0.000 1.374 111 I CB 0.022 38.096 38.000 0.124 0.000 1.057 111 I HN -0.329 7.956 8.210 0.126 0.000 0.413 112 I N -1.081 119.595 120.570 0.177 0.000 2.252 112 I HA -0.623 3.691 4.170 0.240 0.000 0.245 112 I C 1.716 177.980 176.117 0.246 0.000 1.102 112 I CA 4.233 65.683 61.300 0.251 0.000 1.385 112 I CB -0.348 37.830 38.000 0.297 0.000 1.064 112 I HN -0.522 7.797 8.210 0.180 0.000 0.414 113 H N 0.782 119.931 119.070 0.131 0.000 2.293 113 H HA -0.380 4.265 4.556 0.147 0.000 0.300 113 H C 2.076 177.463 175.328 0.099 0.000 1.082 113 H CA 4.287 60.406 56.048 0.118 0.000 1.308 113 H CB 0.177 29.980 29.762 0.070 0.000 1.375 113 H HN -0.445 8.014 8.280 0.299 0.000 0.495 114 V N -0.316 119.663 119.914 0.109 0.000 2.407 114 V HA -0.418 3.679 4.120 -0.038 0.000 0.248 114 V C 1.942 177.991 176.094 -0.075 0.000 1.055 114 V CA 4.133 66.434 62.300 0.002 0.000 1.049 114 V CB -0.546 31.301 31.823 0.040 0.000 0.662 114 V HN 0.028 8.337 8.190 0.200 0.000 0.455 115 L N -1.230 119.919 121.223 -0.123 0.000 2.141 115 L HA -0.243 4.075 4.340 -0.036 0.000 0.209 115 L C 2.159 178.845 176.870 -0.308 0.000 1.094 115 L CA 2.797 57.447 54.840 -0.317 0.000 0.763 115 L CB -0.815 40.716 42.059 -0.881 0.000 0.908 115 L HN -0.158 8.020 8.230 -0.086 0.000 0.437 116 H N -0.096 118.866 119.070 -0.180 0.000 2.389 116 H HA -0.269 4.525 4.556 0.396 0.000 0.299 116 H C 1.637 176.937 175.328 -0.047 0.000 1.081 116 H CA 3.323 59.441 56.048 0.116 0.000 1.345 116 H CB 0.126 29.990 29.762 0.169 0.000 1.393 116 H HN -0.320 7.867 8.280 0.020 0.104 0.520 117 S N -1.174 114.405 115.700 -0.201 0.000 2.402 117 S HA -0.129 4.168 4.470 -0.289 0.000 0.229 117 S C 1.658 176.077 174.600 -0.300 0.000 1.021 117 S CA 2.553 60.593 58.200 -0.267 0.000 0.974 117 S CB -0.137 62.921 63.200 -0.236 0.000 0.800 117 S HN -0.301 7.846 8.310 -0.135 0.082 0.484 118 R N -1.971 118.313 120.500 -0.360 0.000 2.237 118 R HA 0.064 4.126 4.340 -0.464 0.000 0.195 118 R C 0.634 176.441 176.300 -0.822 0.000 0.956 118 R CA 0.990 56.730 56.100 -0.599 0.000 1.029 118 R CB 1.617 31.463 30.300 -0.757 0.000 0.972 118 R HN -0.565 7.530 8.270 -0.292 0.000 0.493 119 H N -2.433 116.575 119.070 -0.105 0.000 2.511 119 H HA 0.489 5.022 4.556 -0.039 0.000 0.228 119 H C -2.499 172.834 175.328 0.007 0.000 1.424 119 H CA -2.475 53.548 56.048 -0.041 0.000 1.321 119 H CB -0.155 29.593 29.762 -0.023 0.000 1.720 119 H HN -0.449 7.694 8.280 -0.228 0.000 0.512 120 P HA -0.157 4.218 4.420 -0.075 0.000 0.219 120 P C 0.242 177.582 177.300 0.067 0.000 1.146 120 P CA 1.487 64.563 63.100 -0.041 0.000 0.808 120 P CB 0.212 31.829 31.700 -0.138 0.000 0.779 121 G N -4.544 104.306 108.800 0.083 0.000 2.408 121 G HA2 -0.164 3.844 3.960 0.080 0.000 0.215 121 G HA3 -0.164 3.837 3.960 0.068 0.000 0.215 121 G C -0.088 174.894 174.900 0.136 0.000 1.156 121 G CA 0.610 45.764 45.100 0.092 0.000 0.793 121 G HN 0.197 8.500 8.290 0.073 0.030 0.535 122 D N -1.587 118.931 120.400 0.197 0.000 2.340 122 D HA -0.020 4.746 4.640 0.211 0.000 0.217 122 D C -1.077 175.421 176.300 0.329 0.000 1.081 122 D CA 0.413 54.559 54.000 0.244 0.000 0.842 122 D CB 0.658 41.601 40.800 0.239 0.000 0.934 122 D HN -0.787 7.709 8.370 0.210 0.000 0.511 123 F N 0.550 120.566 119.950 0.110 0.000 2.597 123 F HA 0.191 4.786 4.527 0.113 0.000 0.336 123 F C -1.016 174.856 175.800 0.119 0.000 1.432 123 F CA -1.280 56.791 58.000 0.119 0.000 1.120 123 F CB 1.106 40.194 39.000 0.146 0.000 1.253 123 F HN -0.824 7.603 8.300 0.320 0.065 0.546 124 G N 0.359 109.153 108.800 -0.010 0.000 2.570 124 G HA2 -0.130 3.818 3.960 -0.020 0.000 0.276 124 G HA3 -0.130 3.846 3.960 0.026 0.000 0.276 124 G C -0.479 174.315 174.900 -0.177 0.000 1.346 124 G CA -0.835 44.240 45.100 -0.042 0.000 1.034 124 G HN -0.380 7.930 8.290 0.033 0.000 0.512 125 A N -0.345 122.407 122.820 -0.113 0.000 1.908 125 A HA -0.277 3.940 4.320 -0.171 0.000 0.218 125 A C 1.538 179.024 177.584 -0.164 0.000 1.181 125 A CA 3.192 55.147 52.037 -0.138 0.000 0.627 125 A CB -0.696 18.258 19.000 -0.077 0.000 0.818 125 A HN 0.456 8.571 8.150 -0.058 0.000 0.445 126 D N -3.030 117.295 120.400 -0.125 0.000 2.117 126 D HA -0.248 4.333 4.640 -0.099 0.000 0.197 126 D C 1.842 178.055 176.300 -0.144 0.000 0.987 126 D CA 3.265 57.199 54.000 -0.110 0.000 0.829 126 D CB -1.273 39.484 40.800 -0.072 0.000 0.961 126 D HN 0.391 8.703 8.370 -0.097 0.000 0.460 127 A N -0.112 122.593 122.820 -0.192 0.000 1.929 127 A HA -0.304 3.966 4.320 -0.083 0.000 0.216 127 A C 1.841 179.186 177.584 -0.399 0.000 1.176 127 A CA 2.687 54.602 52.037 -0.203 0.000 0.628 127 A CB -0.553 18.371 19.000 -0.127 0.000 0.816 127 A HN -0.737 7.299 8.150 -0.190 0.000 0.444 128 Q N -0.221 119.165 119.800 -0.691 0.000 2.084 128 Q HA -0.337 3.470 4.340 -0.889 0.000 0.202 128 Q C 2.479 178.351 176.000 -0.213 0.000 0.978 128 Q CA 3.137 58.553 55.803 -0.645 0.000 0.844 128 Q CB -0.082 28.344 28.738 -0.520 0.000 0.898 128 Q HN 0.094 7.909 8.270 -0.627 0.078 0.426 129 G N -2.297 106.398 108.800 -0.176 0.000 2.422 129 G HA2 -0.328 3.570 3.960 -0.103 0.000 0.218 129 G HA3 -0.328 3.583 3.960 -0.081 0.000 0.218 129 G C 0.658 175.498 174.900 -0.100 0.000 1.146 129 G CA 1.689 46.724 45.100 -0.107 0.000 0.769 129 G HN 0.161 8.327 8.290 -0.208 0.000 0.547 130 A N 1.988 124.740 122.820 -0.113 0.000 1.898 130 A HA -0.281 3.936 4.320 -0.171 0.000 0.216 130 A C 1.433 178.955 177.584 -0.103 0.000 1.181 130 A CA 2.643 54.601 52.037 -0.132 0.000 0.620 130 A CB -0.496 18.435 19.000 -0.116 0.000 0.819 130 A HN -0.484 7.507 8.150 -0.125 0.084 0.442 131 M N -0.900 118.701 119.600 0.002 0.000 2.117 131 M HA -0.382 4.139 4.480 0.068 0.000 0.262 131 M C 1.661 177.993 176.300 0.054 0.000 1.065 131 M CA 1.877 57.236 55.300 0.098 0.000 1.114 131 M CB -0.311 32.492 32.600 0.338 0.000 1.361 131 M HN 0.123 8.410 8.290 -0.004 0.000 0.408 132 N N -0.880 117.844 118.700 0.040 0.000 2.149 132 N HA -0.369 4.411 4.740 0.068 0.000 0.188 132 N C 2.083 177.589 175.510 -0.008 0.000 1.019 132 N CA 3.716 56.785 53.050 0.032 0.000 0.857 132 N CB 0.024 38.521 38.487 0.018 0.000 0.997 132 N HN 0.066 8.462 8.380 0.027 0.000 0.426 133 K N -0.371 119.991 120.400 -0.063 0.000 2.103 133 K HA -0.190 4.092 4.320 -0.063 0.000 0.204 133 K C 2.005 178.538 176.600 -0.113 0.000 1.052 133 K CA 3.093 59.320 56.287 -0.100 0.000 0.945 133 K CB -0.018 32.384 32.500 -0.163 0.000 0.722 133 K HN -0.452 7.651 8.250 -0.078 0.100 0.443 134 A N -0.009 122.720 122.820 -0.151 0.000 1.930 134 A HA -0.164 4.055 4.320 -0.169 0.000 0.217 134 A C 2.267 179.879 177.584 0.045 0.000 1.175 134 A CA 3.048 55.016 52.037 -0.114 0.000 0.627 134 A CB -0.765 18.160 19.000 -0.125 0.000 0.815 134 A HN -0.172 7.801 8.150 -0.153 0.086 0.443 135 L N -2.966 118.282 121.223 0.042 0.000 2.156 135 L HA -0.408 4.006 4.340 0.123 0.000 0.208 135 L C 2.238 179.204 176.870 0.160 0.000 1.095 135 L CA 2.820 57.725 54.840 0.109 0.000 0.770 135 L CB -0.465 41.642 42.059 0.080 0.000 0.914 135 L HN 0.011 8.250 8.230 0.015 0.000 0.439 136 E N -0.617 119.630 120.200 0.079 0.000 2.072 136 E HA -0.403 3.975 4.350 0.045 0.000 0.191 136 E C 2.237 178.870 176.600 0.055 0.000 0.985 136 E CA 3.283 59.712 56.400 0.049 0.000 0.801 136 E CB -0.039 29.668 29.700 0.013 0.000 0.750 136 E HN -0.226 8.161 8.360 0.046 0.000 0.452 137 L N 0.157 121.428 121.223 0.079 0.000 2.042 137 L HA -0.312 4.075 4.340 0.077 0.000 0.210 137 L C 0.956 177.919 176.870 0.154 0.000 1.076 137 L CA 2.984 57.896 54.840 0.119 0.000 0.749 137 L CB -0.428 41.733 42.059 0.169 0.000 0.893 137 L HN -0.170 8.096 8.230 0.059 0.000 0.432 138 F N -0.664 119.290 119.950 0.005 0.000 2.095 138 F HA -0.496 3.917 4.527 -0.190 0.000 0.298 138 F C 1.102 176.839 175.800 -0.106 0.000 1.104 138 F CA 3.743 61.684 58.000 -0.097 0.000 1.232 138 F CB 0.190 39.128 39.000 -0.104 0.000 0.987 138 F HN -0.474 7.930 8.300 0.292 0.071 0.475 139 R N -1.760 118.639 120.500 -0.169 0.000 2.075 139 R HA -0.428 3.577 4.340 -0.558 0.000 0.232 139 R C 2.037 178.182 176.300 -0.257 0.000 1.126 139 R CA 3.482 59.398 56.100 -0.307 0.000 0.963 139 R CB -0.298 29.927 30.300 -0.126 0.000 0.858 139 R HN 0.023 8.265 8.270 0.083 0.078 0.435 140 K N -0.193 120.130 120.400 -0.129 0.000 2.063 140 K HA -0.347 3.916 4.320 -0.095 0.000 0.208 140 K C 2.194 178.739 176.600 -0.092 0.000 1.048 140 K CA 3.491 59.725 56.287 -0.087 0.000 0.928 140 K CB -0.301 32.182 32.500 -0.027 0.000 0.713 140 K HN 0.188 8.394 8.250 -0.072 0.000 0.442 141 D N -1.115 119.233 120.400 -0.087 0.000 2.224 141 D HA -0.140 4.495 4.640 -0.010 0.000 0.205 141 D C 2.635 178.856 176.300 -0.133 0.000 0.965 141 D CA 3.021 56.990 54.000 -0.052 0.000 0.852 141 D CB -0.394 40.443 40.800 0.062 0.000 0.947 141 D HN -0.453 7.868 8.370 -0.081 0.000 0.494 142 I N -0.091 120.302 120.570 -0.295 0.000 2.286 142 I HA -0.392 3.648 4.170 -0.217 0.000 0.245 142 I C 1.779 177.742 176.117 -0.257 0.000 1.104 142 I CA 2.028 63.126 61.300 -0.338 0.000 1.397 142 I CB -0.790 36.828 38.000 -0.637 0.000 1.072 142 I HN -0.499 7.375 8.210 -0.377 0.109 0.417 143 A N -0.606 122.043 122.820 -0.286 0.000 1.930 143 A HA -0.299 3.834 4.320 -0.311 0.000 0.217 143 A C 1.817 179.385 177.584 -0.026 0.000 1.175 143 A CA 3.254 55.170 52.037 -0.202 0.000 0.627 143 A CB -0.962 17.930 19.000 -0.181 0.000 0.815 143 A HN 0.349 8.323 8.150 -0.294 0.000 0.443 144 A N -2.318 120.488 122.820 -0.024 0.000 1.933 144 A HA -0.278 4.054 4.320 0.021 0.000 0.218 144 A C 2.091 179.709 177.584 0.057 0.000 1.175 144 A CA 3.157 55.204 52.037 0.018 0.000 0.628 144 A CB -0.701 18.304 19.000 0.009 0.000 0.814 144 A HN -0.260 7.853 8.150 -0.061 0.000 0.444 145 K N -2.135 118.309 120.400 0.074 0.000 2.228 145 K HA -0.181 4.181 4.320 0.071 0.000 0.202 145 K C 2.409 179.112 176.600 0.170 0.000 1.051 145 K CA 2.659 59.007 56.287 0.101 0.000 0.960 145 K CB -0.017 32.532 32.500 0.083 0.000 0.743 145 K HN -0.693 7.485 8.250 0.043 0.098 0.458 146 Y N 0.183 120.474 120.300 -0.015 0.000 2.200 146 Y HA -0.452 4.116 4.550 0.031 0.000 0.290 146 Y C 1.839 177.786 175.900 0.079 0.000 1.137 146 Y CA 3.217 61.335 58.100 0.030 0.000 1.163 146 Y CB 0.226 38.690 38.460 0.006 0.000 0.988 146 Y HN -0.190 8.192 8.280 0.327 0.095 0.518 147 K N 0.218 120.738 120.400 0.201 0.000 2.063 147 K HA -0.420 3.966 4.320 0.110 0.000 0.208 147 K C 1.854 178.502 176.600 0.080 0.000 1.048 147 K CA 3.175 59.529 56.287 0.112 0.000 0.928 147 K CB -0.122 32.419 32.500 0.068 0.000 0.713 147 K HN 0.038 8.402 8.250 0.190 0.000 0.442 148 E N -1.245 119.001 120.200 0.077 0.000 2.058 148 E HA -0.257 4.116 4.350 0.038 0.000 0.194 148 E C 1.855 178.489 176.600 0.056 0.000 0.997 148 E CA 2.540 58.972 56.400 0.053 0.000 0.801 148 E CB -0.153 29.575 29.700 0.047 0.000 0.746 148 E HN -0.752 7.660 8.360 0.087 0.000 0.450 149 L N -3.606 117.672 121.223 0.092 0.000 2.478 149 L HA -0.018 4.372 4.340 0.083 0.000 0.223 149 L C 0.749 177.689 176.870 0.116 0.000 1.140 149 L CA 0.451 55.369 54.840 0.130 0.000 0.842 149 L CB 0.702 42.862 42.059 0.168 0.000 0.953 149 L HN -0.666 7.626 8.230 0.104 0.000 0.452 150 G N -4.183 104.655 108.800 0.064 0.000 2.207 150 G HA2 -0.349 3.504 3.960 -0.178 0.000 0.216 150 G HA3 -0.349 3.578 3.960 -0.056 0.000 0.216 150 G C -1.061 173.672 174.900 -0.277 0.000 1.053 150 G CA -0.139 44.899 45.100 -0.102 0.000 0.764 150 G HN -0.473 7.707 8.290 0.099 0.169 0.495 151 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 151 Y HA 0.000 4.516 4.550 -0.056 0.000 0.201 151 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 151 Y CB 0.000 38.310 38.460 -0.250 0.000 1.050 151 Y HN 0.000 8.312 8.280 0.226 0.103 0.758