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 1cq2_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 YQG 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 4.143 4.120 0.039 0.000 0.244 1 V C 0.000 176.074 176.094 -0.034 0.000 1.182 1 V CA 0.000 62.308 62.300 0.014 0.000 1.235 1 V CB 0.000 31.845 31.823 0.037 0.000 1.184 2 L N 4.109 125.287 121.223 -0.074 0.000 2.375 2 L HA 0.496 4.884 4.340 -0.258 -0.203 0.271 2 L C 0.691 177.509 176.870 -0.087 0.000 1.107 2 L CA -0.720 53.947 54.840 -0.288 0.000 0.806 2 L CB 1.211 42.661 42.059 -1.016 0.000 1.146 2 L HN 0.176 8.431 8.230 0.041 0.000 0.447 3 S N 1.512 117.157 115.700 -0.091 0.000 2.632 3 S HA 0.052 4.569 4.470 0.078 0.000 0.267 3 S C 0.952 175.628 174.600 0.127 0.000 1.276 3 S CA -0.712 57.507 58.200 0.032 0.000 0.998 3 S CB 2.319 65.519 63.200 -0.000 0.000 0.953 3 S HN -0.009 8.497 8.310 -0.160 -0.292 0.547 4 E N 3.215 123.521 120.200 0.177 0.000 2.085 4 E HA -0.319 4.248 4.350 0.361 0.000 0.194 4 E C 1.875 178.576 176.600 0.168 0.000 0.994 4 E CA 3.158 59.691 56.400 0.222 0.000 0.801 4 E CB -0.853 28.929 29.700 0.137 0.000 0.743 4 E HN 0.633 9.079 8.360 0.144 0.000 0.453 5 G N -2.488 106.364 108.800 0.087 0.000 2.432 5 G HA2 -0.228 3.767 3.960 0.058 0.000 0.219 5 G HA3 -0.228 3.748 3.960 0.026 0.000 0.219 5 G C 1.747 176.666 174.900 0.031 0.000 1.135 5 G CA 1.747 46.877 45.100 0.050 0.000 0.767 5 G HN 0.212 8.535 8.290 0.071 0.009 0.550 6 E N 2.661 122.848 120.200 -0.022 0.000 2.076 6 E HA -0.194 4.111 4.350 -0.075 0.000 0.190 6 E C 2.239 178.790 176.600 -0.082 0.000 0.979 6 E CA 2.659 58.993 56.400 -0.110 0.000 0.807 6 E CB 0.042 29.600 29.700 -0.237 0.000 0.761 6 E HN -0.482 7.697 8.360 -0.017 0.171 0.454 7 W N -0.326 120.992 121.300 0.031 0.000 2.363 7 W HA -0.378 4.303 4.660 0.036 0.000 0.296 7 W C 2.014 178.565 176.519 0.055 0.000 1.212 7 W CA 3.603 60.970 57.345 0.037 0.000 1.260 7 W CB 0.166 29.644 29.460 0.030 0.000 1.131 7 W HN 0.478 8.690 8.180 0.053 0.000 0.530 8 Q N -0.726 119.233 119.800 0.265 0.000 2.167 8 Q HA -0.369 4.100 4.340 0.215 0.000 0.202 8 Q C 2.317 178.430 176.000 0.188 0.000 0.970 8 Q CA 3.406 59.327 55.803 0.197 0.000 0.855 8 Q CB -0.124 28.692 28.738 0.130 0.000 0.911 8 Q HN 0.144 8.534 8.270 0.229 0.017 0.438 9 L N -1.023 120.285 121.223 0.141 0.000 2.056 9 L HA -0.364 4.051 4.340 0.125 0.000 0.207 9 L C 2.046 179.048 176.870 0.219 0.000 1.078 9 L CA 3.034 57.956 54.840 0.136 0.000 0.749 9 L CB -0.213 41.881 42.059 0.058 0.000 0.901 9 L HN -0.615 7.582 8.230 0.112 0.100 0.433 10 V N -0.446 119.592 119.914 0.207 0.000 2.261 10 V HA -0.421 3.858 4.120 0.265 0.000 0.246 10 V C 2.357 178.633 176.094 0.302 0.000 1.047 10 V CA 3.945 66.395 62.300 0.250 0.000 1.015 10 V CB -0.595 31.362 31.823 0.222 0.000 0.642 10 V HN -0.452 7.760 8.190 0.167 0.078 0.446 11 L N -3.249 118.150 121.223 0.293 0.000 2.291 11 L HA -0.378 4.141 4.340 0.299 0.000 0.214 11 L C 2.021 179.029 176.870 0.230 0.000 1.120 11 L CA 2.221 57.220 54.840 0.265 0.000 0.799 11 L CB -0.871 41.313 42.059 0.208 0.000 0.925 11 L HN 0.143 8.554 8.230 0.301 0.000 0.446 12 H N 0.724 119.881 119.070 0.145 0.000 2.299 12 H HA -0.267 4.331 4.556 0.071 0.000 0.302 12 H C 2.143 177.502 175.328 0.051 0.000 1.078 12 H CA 4.132 60.233 56.048 0.088 0.000 1.323 12 H CB 0.280 30.089 29.762 0.078 0.000 1.381 12 H HN -0.171 8.293 8.280 0.328 0.013 0.498 13 V N -1.039 118.949 119.914 0.123 0.000 2.515 13 V HA -0.414 3.582 4.120 -0.208 0.000 0.250 13 V C 0.762 176.758 176.094 -0.163 0.000 1.058 13 V CA 2.820 65.093 62.300 -0.046 0.000 1.064 13 V CB 0.048 31.954 31.823 0.139 0.000 0.675 13 V HN -0.853 7.512 8.190 0.291 0.000 0.461 14 W N 0.488 121.709 121.300 -0.132 0.000 2.374 14 W HA -0.395 4.143 4.660 -0.203 0.000 0.288 14 W C 0.730 177.126 176.519 -0.203 0.000 1.218 14 W CA 3.230 60.481 57.345 -0.156 0.000 1.245 14 W CB 0.245 29.666 29.460 -0.065 0.000 1.126 14 W HN -0.189 8.161 8.180 0.284 0.000 0.545 15 A N -3.728 119.022 122.820 -0.116 0.000 2.019 15 A HA -0.182 4.062 4.320 -0.127 0.000 0.219 15 A C 0.406 177.794 177.584 -0.326 0.000 1.164 15 A CA 2.273 54.196 52.037 -0.190 0.000 0.644 15 A CB -0.589 18.320 19.000 -0.152 0.000 0.805 15 A HN -0.466 7.682 8.150 -0.002 0.000 0.449 16 K N -3.013 117.124 120.400 -0.439 0.000 2.167 16 K HA -0.162 3.968 4.320 -0.316 0.000 0.203 16 K C 2.538 178.827 176.600 -0.518 0.000 1.052 16 K CA 2.192 58.204 56.287 -0.459 0.000 0.956 16 K CB 0.065 32.200 32.500 -0.609 0.000 0.735 16 K HN -0.735 7.124 8.250 -0.448 0.122 0.451 17 V N 1.371 120.802 119.914 -0.804 0.000 2.407 17 V HA -0.439 2.761 4.120 -1.534 0.000 0.248 17 V C 1.841 177.440 176.094 -0.824 0.000 1.055 17 V CA 4.546 66.134 62.300 -1.186 0.000 1.049 17 V CB 0.051 30.894 31.823 -1.634 0.000 0.662 17 V HN -0.461 7.148 8.190 -0.817 0.091 0.455 18 E N -2.012 117.802 120.200 -0.643 0.000 2.472 18 E HA -0.302 3.832 4.350 -0.359 0.000 0.200 18 E C 0.819 177.290 176.600 -0.216 0.000 1.046 18 E CA 1.777 57.956 56.400 -0.369 0.000 0.871 18 E CB -0.499 29.048 29.700 -0.255 0.000 0.806 18 E HN -0.515 7.415 8.360 -0.690 0.016 0.533 19 A N -1.262 121.437 122.820 -0.202 0.000 2.119 19 A HA -0.064 4.204 4.320 -0.087 0.000 0.216 19 A C 0.038 177.592 177.584 -0.050 0.000 1.152 19 A CA 1.411 53.388 52.037 -0.100 0.000 0.708 19 A CB 0.357 19.311 19.000 -0.076 0.000 0.805 19 A HN -0.479 7.309 8.150 -0.274 0.198 0.460 20 D N -2.803 117.576 120.400 -0.035 0.000 2.823 20 D HA 0.190 4.832 4.640 0.003 0.000 0.255 20 D C -0.356 175.993 176.300 0.080 0.000 1.257 20 D CA -0.248 53.778 54.000 0.044 0.000 0.803 20 D CB -0.029 40.828 40.800 0.095 0.000 1.384 20 D HN -0.532 7.603 8.370 -0.120 0.163 0.541 21 V N 3.486 123.374 119.914 -0.044 0.000 2.358 21 V HA -0.349 3.667 4.120 -0.174 0.000 0.246 21 V C 1.473 177.563 176.094 -0.007 0.000 1.047 21 V CA 3.192 65.446 62.300 -0.077 0.000 1.035 21 V CB -0.212 31.563 31.823 -0.081 0.000 0.658 21 V HN 0.444 8.600 8.190 -0.056 0.000 0.452 22 A N -1.706 121.112 122.820 -0.003 0.000 1.933 22 A HA -0.214 4.098 4.320 -0.013 0.000 0.218 22 A C 2.049 179.622 177.584 -0.019 0.000 1.175 22 A CA 2.760 54.791 52.037 -0.010 0.000 0.628 22 A CB -0.648 18.345 19.000 -0.011 0.000 0.814 22 A HN 0.352 8.497 8.150 -0.008 0.000 0.444 23 G N -1.953 106.838 108.800 -0.016 0.000 2.404 23 G HA2 -0.316 3.595 3.960 -0.083 0.000 0.215 23 G HA3 -0.316 3.811 3.960 -0.103 -0.228 0.215 23 G C 1.342 176.173 174.900 -0.115 0.000 1.174 23 G CA 1.933 46.987 45.100 -0.078 0.000 0.780 23 G HN -0.578 7.928 8.290 0.005 -0.212 0.537 24 H N 2.842 121.841 119.070 -0.119 0.000 2.353 24 H HA -0.273 4.205 4.556 -0.130 0.000 0.300 24 H C 2.807 178.066 175.328 -0.115 0.000 1.090 24 H CA 4.239 60.208 56.048 -0.131 0.000 1.327 24 H CB -0.172 29.486 29.762 -0.173 0.000 1.383 24 H HN -0.464 7.910 8.280 0.158 0.000 0.508 25 G N -2.676 106.138 108.800 0.023 0.000 2.408 25 G HA2 -0.335 3.611 3.960 -0.023 0.000 0.217 25 G HA3 -0.335 3.603 3.960 -0.036 0.000 0.217 25 G C 0.718 175.563 174.900 -0.091 0.000 1.150 25 G CA 1.638 46.718 45.100 -0.033 0.000 0.776 25 G HN -0.114 8.179 8.290 0.035 0.018 0.542 26 Q N 1.859 121.603 119.800 -0.094 0.000 2.079 26 Q HA -0.318 3.926 4.340 -0.159 0.000 0.200 26 Q C 2.081 177.994 176.000 -0.146 0.000 0.974 26 Q CA 3.052 58.777 55.803 -0.129 0.000 0.840 26 Q CB 0.078 28.754 28.738 -0.104 0.000 0.898 26 Q HN -0.543 7.664 8.270 -0.071 0.020 0.430 27 D N -0.006 120.318 120.400 -0.126 0.000 2.117 27 D HA -0.250 4.320 4.640 -0.117 0.000 0.197 27 D C 2.521 178.752 176.300 -0.114 0.000 0.987 27 D CA 3.475 57.403 54.000 -0.120 0.000 0.829 27 D CB -0.264 40.457 40.800 -0.130 0.000 0.961 27 D HN -0.394 7.903 8.370 -0.122 0.000 0.460 28 I N 0.246 120.756 120.570 -0.100 0.000 2.099 28 I HA -0.526 3.618 4.170 -0.043 0.000 0.239 28 I C 1.995 177.992 176.117 -0.199 0.000 1.066 28 I CA 4.163 65.410 61.300 -0.087 0.000 1.324 28 I CB 0.082 38.061 38.000 -0.035 0.000 1.037 28 I HN -0.370 7.787 8.210 -0.088 0.000 0.401 29 L N -1.714 119.321 121.223 -0.315 0.000 2.079 29 L HA -0.426 3.486 4.340 -0.714 0.000 0.210 29 L C 2.332 178.675 176.870 -0.879 0.000 1.081 29 L CA 3.321 57.749 54.840 -0.687 0.000 0.752 29 L CB -0.426 41.217 42.059 -0.693 0.000 0.896 29 L HN -0.569 7.516 8.230 -0.241 0.000 0.433 30 I N -1.234 119.072 120.570 -0.441 0.000 2.252 30 I HA -0.426 3.655 4.170 -0.149 0.000 0.245 30 I C 2.211 178.225 176.117 -0.172 0.000 1.102 30 I CA 3.752 64.912 61.300 -0.233 0.000 1.385 30 I CB -0.169 37.752 38.000 -0.132 0.000 1.064 30 I HN -0.414 7.598 8.210 -0.330 0.000 0.414 31 R N -0.193 120.206 120.500 -0.169 0.000 2.081 31 R HA -0.315 3.952 4.340 -0.123 0.000 0.235 31 R C 2.019 178.250 176.300 -0.115 0.000 1.131 31 R CA 2.640 58.663 56.100 -0.128 0.000 0.960 31 R CB -0.795 29.448 30.300 -0.094 0.000 0.856 31 R HN -0.237 7.924 8.270 -0.182 0.000 0.436 32 L N -0.563 120.572 121.223 -0.147 0.000 1.994 32 L HA -0.293 4.108 4.340 0.101 0.000 0.208 32 L C 1.624 178.544 176.870 0.082 0.000 1.071 32 L CA 3.565 58.385 54.840 -0.035 0.000 0.745 32 L CB -0.297 41.680 42.059 -0.137 0.000 0.892 32 L HN -0.190 7.799 8.230 -0.241 0.096 0.431 33 F N -2.170 117.782 119.950 0.003 0.000 2.171 33 F HA -0.152 4.392 4.527 0.028 0.000 0.300 33 F C 2.835 178.601 175.800 -0.057 0.000 1.090 33 F CA 0.904 58.896 58.000 -0.013 0.000 1.293 33 F CB -1.197 37.776 39.000 -0.045 0.000 1.013 33 F HN -0.097 7.996 8.300 -0.346 0.000 0.486 34 K N -1.339 119.113 120.400 0.087 0.000 2.021 34 K HA -0.310 4.008 4.320 -0.003 0.000 0.205 34 K C 2.048 178.573 176.600 -0.125 0.000 1.047 34 K CA 2.694 58.968 56.287 -0.022 0.000 0.943 34 K CB 0.045 32.513 32.500 -0.054 0.000 0.725 34 K HN -0.331 7.958 8.250 0.065 0.000 0.439 35 S N -2.491 113.082 115.700 -0.211 0.000 2.399 35 S HA -0.209 4.013 4.470 -0.415 0.000 0.231 35 S C 0.517 174.619 174.600 -0.831 0.000 1.022 35 S CA 2.653 60.559 58.200 -0.488 0.000 0.983 35 S CB 0.652 63.540 63.200 -0.520 0.000 0.803 35 S HN -0.227 7.995 8.310 -0.147 0.000 0.480 36 H N -1.722 117.248 119.070 -0.167 0.000 2.488 36 H HA 0.539 4.972 4.556 -0.258 -0.032 0.237 36 H C -1.991 173.296 175.328 -0.068 0.000 1.395 36 H CA -3.208 52.706 56.048 -0.225 0.000 1.491 36 H CB 0.165 29.672 29.762 -0.427 0.000 1.567 36 H HN -0.073 8.019 8.280 -0.116 0.118 0.508 37 P HA -0.106 4.535 4.420 0.081 -0.173 0.229 37 P C 0.655 177.985 177.300 0.050 0.000 1.150 37 P CA 1.381 64.506 63.100 0.043 0.000 0.765 37 P CB 0.183 31.886 31.700 0.005 0.000 0.783 38 E N -2.996 117.232 120.200 0.047 0.000 2.274 38 E HA -0.251 4.150 4.350 0.085 0.000 0.194 38 E C 1.394 178.029 176.600 0.058 0.000 0.996 38 E CA 2.197 58.636 56.400 0.065 0.000 0.840 38 E CB -1.664 28.096 29.700 0.100 0.000 0.772 38 E HN 0.307 8.648 8.360 0.038 0.042 0.491 39 T N -2.298 112.260 114.554 0.008 0.000 2.904 39 T HA -0.209 4.168 4.350 0.044 0.000 0.267 39 T C 2.142 177.042 174.700 0.334 0.000 1.059 39 T CA 2.588 64.767 62.100 0.131 0.000 1.137 39 T CB 0.235 69.249 68.868 0.243 0.000 0.879 39 T HN -0.178 8.040 8.240 0.013 0.029 0.467 40 L N 0.486 121.797 121.223 0.146 0.000 2.376 40 L HA -0.094 4.022 4.340 -0.372 0.000 0.219 40 L C 1.439 178.321 176.870 0.021 0.000 1.133 40 L CA 2.073 56.801 54.840 -0.185 0.000 0.816 40 L CB -0.279 41.498 42.059 -0.470 0.000 0.933 40 L HN -0.745 7.434 8.230 0.126 0.126 0.449 41 E N -2.178 118.070 120.200 0.080 0.000 2.285 41 E HA -0.253 4.129 4.350 0.053 0.000 0.194 41 E C 0.916 177.575 176.600 0.098 0.000 0.997 41 E CA 2.041 58.490 56.400 0.082 0.000 0.845 41 E CB -0.677 29.075 29.700 0.088 0.000 0.782 41 E HN -0.432 7.836 8.360 0.094 0.148 0.491 42 K N -3.402 117.073 120.400 0.125 0.000 2.432 42 K HA -0.091 4.243 4.320 0.023 0.000 0.196 42 K C 0.121 176.634 176.600 -0.144 0.000 1.038 42 K CA -0.170 56.122 56.287 0.009 0.000 0.986 42 K CB -0.055 32.451 32.500 0.010 0.000 0.782 42 K HN -0.664 7.578 8.250 0.182 0.117 0.485 43 F N -0.020 119.948 119.950 0.029 0.000 2.308 43 F HA 0.095 4.583 4.527 -0.064 0.000 0.370 43 F C -0.674 175.073 175.800 -0.088 0.000 1.100 43 F CA -0.810 57.169 58.000 -0.035 0.000 1.108 43 F CB 0.833 39.871 39.000 0.063 0.000 1.293 43 F HN -0.776 7.530 8.300 0.283 0.163 0.478 44 D N 5.416 125.839 120.400 0.039 0.000 2.123 44 D HA -0.348 4.309 4.640 0.029 0.000 0.196 44 D C 1.682 177.966 176.300 -0.026 0.000 0.992 44 D CA 3.777 57.780 54.000 0.005 0.000 0.833 44 D CB 0.166 40.952 40.800 -0.024 0.000 0.954 44 D HN 0.402 8.770 8.370 -0.003 0.000 0.455 45 R N -1.690 118.716 120.500 -0.157 0.000 2.127 45 R HA -0.216 3.977 4.340 -0.244 0.000 0.238 45 R C 0.757 176.822 176.300 -0.392 0.000 1.134 45 R CA 2.403 58.262 56.100 -0.401 0.000 0.975 45 R CB 0.027 29.863 30.300 -0.773 0.000 0.865 45 R HN 0.114 8.291 8.270 -0.133 0.014 0.447 46 F N -6.225 113.771 119.950 0.075 0.000 2.746 46 F HA 0.264 4.731 4.527 -0.100 0.000 0.320 46 F C 0.337 176.003 175.800 -0.223 0.000 1.097 46 F CA -0.638 57.295 58.000 -0.113 0.000 1.195 46 F CB 1.244 40.070 39.000 -0.289 0.000 1.056 46 F HN -0.635 7.474 8.300 -0.054 0.159 0.562 47 K N 0.567 121.012 120.400 0.076 0.000 2.574 47 K HA -0.232 4.034 4.320 -0.089 0.000 0.193 47 K C -0.128 176.483 176.600 0.018 0.000 1.035 47 K CA 1.968 58.256 56.287 0.002 0.000 0.982 47 K CB -0.748 31.773 32.500 0.035 0.000 0.795 47 K HN -0.521 7.800 8.250 0.119 0.000 0.491 48 H N -4.619 114.461 119.070 0.017 0.000 2.551 48 H HA 0.039 4.599 4.556 0.007 0.000 0.266 48 H C -0.230 175.108 175.328 0.015 0.000 0.964 48 H CA -0.463 55.594 56.048 0.015 0.000 1.180 48 H CB -0.381 29.393 29.762 0.020 0.000 1.408 48 H HN -0.191 8.138 8.280 0.190 0.065 0.563 49 L N 0.542 121.503 121.223 -0.436 0.000 2.319 49 L HA -0.110 4.232 4.340 -0.235 -0.143 0.280 49 L C -0.943 175.845 176.870 -0.137 0.000 1.099 49 L CA 0.373 55.033 54.840 -0.301 0.000 0.828 49 L CB -0.063 41.799 42.059 -0.328 0.000 1.150 49 L HN -0.442 7.438 8.230 -0.469 0.068 0.442 50 K N 1.696 122.053 120.400 -0.072 0.000 2.306 50 K HA 0.114 4.408 4.320 -0.043 0.000 0.200 50 K C 0.295 176.876 176.600 -0.031 0.000 1.083 50 K CA 0.528 56.792 56.287 -0.039 0.000 0.959 50 K CB 2.278 34.769 32.500 -0.015 0.000 0.994 50 K HN 0.464 9.029 8.250 -0.061 -0.352 0.492 51 T N -3.847 110.690 114.554 -0.028 0.000 2.944 51 T HA 0.340 4.678 4.350 -0.020 0.000 0.284 51 T C 0.090 174.775 174.700 -0.024 0.000 1.010 51 T CA -2.522 59.565 62.100 -0.022 0.000 1.025 51 T CB 3.401 72.259 68.868 -0.015 0.000 1.079 51 T HN -0.967 7.440 8.240 -0.029 -0.185 0.516 52 E N 1.755 121.942 120.200 -0.021 0.000 2.106 52 E HA -0.352 3.986 4.350 -0.020 0.000 0.192 52 E C 1.864 178.447 176.600 -0.028 0.000 0.984 52 E CA 3.343 59.728 56.400 -0.024 0.000 0.806 52 E CB -0.425 29.259 29.700 -0.027 0.000 0.750 52 E HN 0.568 8.915 8.360 -0.021 0.000 0.458 53 A N -1.062 121.744 122.820 -0.023 0.000 1.883 53 A HA -0.241 4.065 4.320 -0.024 0.000 0.217 53 A C 2.351 179.924 177.584 -0.019 0.000 1.186 53 A CA 2.940 54.965 52.037 -0.021 0.000 0.624 53 A CB -0.942 18.049 19.000 -0.015 0.000 0.822 53 A HN 0.119 8.234 8.150 -0.021 0.022 0.444 54 E N -1.687 118.502 120.200 -0.019 0.000 2.077 54 E HA -0.409 3.939 4.350 -0.003 0.000 0.193 54 E C 2.462 179.041 176.600 -0.034 0.000 0.989 54 E CA 2.731 59.120 56.400 -0.018 0.000 0.800 54 E CB -0.137 29.548 29.700 -0.024 0.000 0.746 54 E HN -0.381 7.968 8.360 -0.018 0.000 0.452 55 M N -1.951 117.621 119.600 -0.046 0.000 2.175 55 M HA -0.298 4.131 4.480 -0.086 0.000 0.264 55 M C 2.728 178.991 176.300 -0.063 0.000 1.063 55 M CA 3.604 58.867 55.300 -0.062 0.000 1.119 55 M CB 0.105 32.685 32.600 -0.033 0.000 1.377 55 M HN -0.346 7.839 8.290 -0.039 0.082 0.415 56 K N -1.613 118.757 120.400 -0.049 0.000 2.148 56 K HA -0.234 4.048 4.320 -0.062 0.000 0.204 56 K C 1.374 177.953 176.600 -0.035 0.000 1.050 56 K CA 2.231 58.489 56.287 -0.049 0.000 0.942 56 K CB -0.135 32.339 32.500 -0.043 0.000 0.724 56 K HN 0.050 8.158 8.250 -0.041 0.118 0.446 57 A N -3.831 118.976 122.820 -0.021 0.000 2.119 57 A HA -0.058 4.259 4.320 -0.006 0.000 0.216 57 A C -0.299 177.292 177.584 0.011 0.000 1.152 57 A CA 0.704 52.739 52.037 -0.004 0.000 0.708 57 A CB 0.305 19.309 19.000 0.006 0.000 0.805 57 A HN -0.440 7.607 8.150 -0.022 0.090 0.460 58 S N -1.471 114.232 115.700 0.006 0.000 2.455 58 S HA -0.093 4.420 4.470 0.071 0.000 0.278 58 S C 0.622 175.244 174.600 0.036 0.000 1.216 58 S CA -0.414 57.809 58.200 0.039 0.000 1.055 58 S CB 0.792 64.013 63.200 0.035 0.000 0.939 58 S HN -0.739 7.383 8.310 -0.019 0.177 0.494 59 E N 9.472 129.709 120.200 0.061 0.000 2.107 59 E HA -0.304 4.067 4.350 0.036 0.000 0.191 59 E C 1.502 178.160 176.600 0.097 0.000 0.982 59 E CA 2.820 59.256 56.400 0.060 0.000 0.809 59 E CB -0.045 29.689 29.700 0.057 0.000 0.756 59 E HN 0.604 9.005 8.360 0.068 0.000 0.459 60 D N -0.371 120.124 120.400 0.158 0.000 2.117 60 D HA -0.218 4.547 4.640 0.208 0.000 0.197 60 D C 2.021 178.515 176.300 0.324 0.000 0.987 60 D CA 2.880 57.034 54.000 0.257 0.000 0.829 60 D CB -0.139 40.853 40.800 0.321 0.000 0.961 60 D HN -0.229 8.235 8.370 0.156 0.000 0.460 61 L N -0.679 120.635 121.223 0.152 0.000 2.083 61 L HA -0.273 3.732 4.340 -0.558 0.000 0.209 61 L C 1.318 178.128 176.870 -0.101 0.000 1.083 61 L CA 2.815 57.486 54.840 -0.281 0.000 0.752 61 L CB -0.187 41.549 42.059 -0.538 0.000 0.899 61 L HN -0.545 7.751 8.230 0.133 0.013 0.433 62 K N -0.949 119.433 120.400 -0.029 0.000 2.057 62 K HA -0.413 3.875 4.320 -0.054 0.000 0.207 62 K C 2.184 178.802 176.600 0.031 0.000 1.049 62 K CA 3.557 59.834 56.287 -0.016 0.000 0.931 62 K CB -0.256 32.240 32.500 -0.006 0.000 0.714 62 K HN -0.575 7.592 8.250 -0.012 0.075 0.440 63 K N -1.804 118.650 120.400 0.090 0.000 2.032 63 K HA -0.371 3.996 4.320 0.078 0.000 0.209 63 K C 2.228 178.916 176.600 0.147 0.000 1.048 63 K CA 3.753 60.111 56.287 0.119 0.000 0.927 63 K CB -0.096 32.499 32.500 0.159 0.000 0.712 63 K HN -0.207 8.034 8.250 0.100 0.069 0.441 64 H N -0.412 118.744 119.070 0.144 0.000 2.421 64 H HA -0.220 4.449 4.556 0.189 0.000 0.298 64 H C 2.257 177.644 175.328 0.098 0.000 1.087 64 H CA 2.988 59.144 56.048 0.181 0.000 1.330 64 H CB -0.065 29.905 29.762 0.347 0.000 1.388 64 H HN -0.222 8.263 8.280 0.342 0.000 0.526 65 G N -1.509 107.264 108.800 -0.045 0.000 2.446 65 G HA2 -0.376 3.507 3.960 -0.128 0.000 0.217 65 G HA3 -0.376 3.537 3.960 -0.079 0.000 0.217 65 G C 1.043 175.894 174.900 -0.081 0.000 1.168 65 G CA 2.068 47.109 45.100 -0.098 0.000 0.771 65 G HN -0.207 8.091 8.290 0.024 0.006 0.551 66 V N 3.099 122.989 119.914 -0.040 0.000 2.287 66 V HA -0.602 3.510 4.120 -0.013 0.000 0.248 66 V C 2.002 178.082 176.094 -0.023 0.000 1.053 66 V CA 4.260 66.550 62.300 -0.016 0.000 1.027 66 V CB -0.125 31.703 31.823 0.008 0.000 0.646 66 V HN -0.475 7.704 8.190 -0.019 0.000 0.447 67 T N 1.737 116.260 114.554 -0.051 0.000 2.759 67 T HA -0.405 3.951 4.350 0.010 0.000 0.269 67 T C 1.923 176.578 174.700 -0.075 0.000 1.042 67 T CA 5.305 67.377 62.100 -0.047 0.000 1.140 67 T CB -0.487 68.363 68.868 -0.031 0.000 0.864 67 T HN -0.316 7.902 8.240 -0.037 0.000 0.455 68 V N 1.279 121.097 119.914 -0.161 0.000 2.307 68 V HA -0.450 3.630 4.120 -0.067 0.000 0.245 68 V C 1.411 177.504 176.094 -0.002 0.000 1.045 68 V CA 4.537 66.781 62.300 -0.092 0.000 1.024 68 V CB -0.132 31.622 31.823 -0.115 0.000 0.651 68 V HN -0.522 7.387 8.190 -0.208 0.157 0.449 69 L N -1.985 119.264 121.223 0.043 0.000 2.217 69 L HA -0.286 4.202 4.340 0.246 0.000 0.211 69 L C 2.221 179.219 176.870 0.214 0.000 1.107 69 L CA 2.939 57.889 54.840 0.184 0.000 0.783 69 L CB -0.630 41.515 42.059 0.145 0.000 0.919 69 L HN -0.331 7.902 8.230 0.005 0.000 0.442 70 T N 1.871 116.489 114.554 0.107 0.000 2.777 70 T HA -0.397 4.037 4.350 0.140 0.000 0.266 70 T C 1.768 176.508 174.700 0.066 0.000 1.040 70 T CA 5.116 67.275 62.100 0.097 0.000 1.141 70 T CB -0.236 68.667 68.868 0.058 0.000 0.868 70 T HN 0.111 8.367 8.240 0.060 0.020 0.444 71 A N 1.278 124.120 122.820 0.037 0.000 1.930 71 A HA -0.154 4.181 4.320 0.025 0.000 0.217 71 A C 1.878 179.438 177.584 -0.040 0.000 1.175 71 A CA 2.836 54.882 52.037 0.015 0.000 0.627 71 A CB -0.589 18.426 19.000 0.026 0.000 0.815 71 A HN -0.345 7.825 8.150 0.034 0.000 0.443 72 L N -1.907 119.263 121.223 -0.088 0.000 2.072 72 L HA -0.211 3.953 4.340 -0.292 0.000 0.205 72 L C 1.920 178.560 176.870 -0.383 0.000 1.079 72 L CA 2.126 56.803 54.840 -0.271 0.000 0.752 72 L CB -0.308 41.552 42.059 -0.332 0.000 0.906 72 L HN -0.347 7.784 8.230 -0.030 0.081 0.436 73 G N -2.172 106.471 108.800 -0.261 0.000 2.442 73 G HA2 -0.417 2.892 3.960 -1.085 0.000 0.219 73 G HA3 -0.417 3.621 3.960 0.130 0.000 0.219 73 G C 0.428 175.208 174.900 -0.200 0.000 1.141 73 G CA 2.222 47.112 45.100 -0.350 0.000 0.763 73 G HN 0.311 8.495 8.290 0.002 0.107 0.554 74 A N 0.570 123.342 122.820 -0.080 0.000 2.015 74 A HA -0.124 4.177 4.320 -0.031 0.000 0.219 74 A C 1.507 179.056 177.584 -0.058 0.000 1.163 74 A CA 2.365 54.376 52.037 -0.043 0.000 0.646 74 A CB -0.587 18.411 19.000 -0.002 0.000 0.806 74 A HN -0.469 7.643 8.150 -0.045 0.010 0.448 75 I N -2.314 118.205 120.570 -0.086 0.000 2.333 75 I HA -0.396 3.799 4.170 0.042 0.000 0.246 75 I C 2.084 178.175 176.117 -0.043 0.000 1.106 75 I CA 3.132 64.415 61.300 -0.028 0.000 1.411 75 I CB 0.441 38.416 38.000 -0.041 0.000 1.082 75 I HN -0.688 7.281 8.210 -0.134 0.161 0.420 76 L N -0.215 120.901 121.223 -0.178 0.000 2.093 76 L HA -0.376 3.982 4.340 0.029 0.000 0.208 76 L C 2.178 178.926 176.870 -0.203 0.000 1.085 76 L CA 3.177 57.927 54.840 -0.150 0.000 0.755 76 L CB -0.551 41.292 42.059 -0.361 0.000 0.904 76 L HN -0.010 7.961 8.230 -0.288 0.086 0.435 77 K N -1.361 118.925 120.400 -0.190 0.000 2.362 77 K HA -0.229 4.001 4.320 -0.150 0.000 0.200 77 K C 1.015 177.493 176.600 -0.202 0.000 1.046 77 K CA 2.446 58.638 56.287 -0.159 0.000 0.952 77 K CB -0.350 32.100 32.500 -0.084 0.000 0.753 77 K HN -0.226 7.909 8.250 -0.191 0.000 0.466 78 K N -2.966 117.315 120.400 -0.198 0.000 2.459 78 K HA -0.014 4.221 4.320 -0.142 0.000 0.193 78 K C -0.319 176.069 176.600 -0.354 0.000 1.030 78 K CA -0.244 55.937 56.287 -0.178 0.000 1.026 78 K CB 0.090 32.559 32.500 -0.053 0.000 0.809 78 K HN -0.613 7.386 8.250 -0.156 0.157 0.504 79 K N -1.934 118.012 120.400 -0.755 0.000 3.177 79 K HA -0.406 1.998 4.320 -3.270 -0.046 0.266 79 K C -0.625 175.399 176.600 -0.960 0.000 0.937 79 K CA 1.204 56.469 56.287 -1.703 0.000 0.702 79 K CB -2.409 29.186 32.500 -1.508 0.000 1.365 79 K HN 0.153 7.822 8.250 -0.646 0.194 0.466 80 G N -4.825 103.649 108.800 -0.543 0.000 2.279 80 G HA2 -0.404 3.296 3.960 -0.432 0.000 0.223 80 G HA3 -0.404 3.335 3.960 -0.368 0.000 0.223 80 G C 0.461 174.799 174.900 -0.937 0.000 1.015 80 G CA 0.070 44.846 45.100 -0.539 0.000 0.621 80 G HN 0.300 8.340 8.290 -0.415 0.000 0.506 81 H N 5.301 124.114 119.070 -0.428 0.000 2.680 81 H HA 0.207 4.596 4.556 -0.278 0.000 0.224 81 H C -0.860 174.361 175.328 -0.177 0.000 1.866 81 H CA -0.570 55.307 56.048 -0.283 0.000 1.302 81 H CB -2.131 27.520 29.762 -0.185 0.000 1.709 81 H HN 0.025 7.933 8.280 -0.316 0.183 0.537 82 H N -2.690 116.383 119.070 0.004 0.000 2.581 82 H HA 0.457 5.143 4.556 0.013 -0.123 0.275 82 H C 0.444 175.785 175.328 0.023 0.000 1.126 82 H CA -1.727 54.330 56.048 0.014 0.000 1.097 82 H CB 0.850 30.623 29.762 0.018 0.000 1.626 82 H HN -0.628 7.132 8.280 -0.782 0.050 0.565 83 E N 2.540 122.880 120.200 0.233 0.000 2.086 83 E HA -0.437 4.032 4.350 0.197 0.000 0.200 83 E C 0.766 177.428 176.600 0.104 0.000 1.012 83 E CA 3.720 60.217 56.400 0.162 0.000 0.812 83 E CB -0.585 29.172 29.700 0.095 0.000 0.743 83 E HN 0.189 8.631 8.360 0.135 0.000 0.453 84 A N -2.574 120.297 122.820 0.085 0.000 2.019 84 A HA -0.147 4.204 4.320 0.051 0.000 0.219 84 A C 1.846 179.466 177.584 0.060 0.000 1.164 84 A CA 2.624 54.697 52.037 0.060 0.000 0.644 84 A CB -0.777 18.252 19.000 0.048 0.000 0.805 84 A HN 0.289 8.494 8.150 0.091 0.000 0.449 85 E N -3.053 117.192 120.200 0.074 0.000 2.340 85 E HA 0.010 4.393 4.350 0.055 0.000 0.194 85 E C 1.177 177.806 176.600 0.049 0.000 0.996 85 E CA 1.066 57.502 56.400 0.062 0.000 0.869 85 E CB 0.495 30.234 29.700 0.065 0.000 0.835 85 E HN -0.514 7.767 8.360 0.099 0.138 0.493 86 L N -0.983 120.260 121.223 0.033 0.000 2.298 86 L HA 0.067 4.399 4.340 -0.013 0.000 0.209 86 L C 0.720 177.589 176.870 -0.001 0.000 1.084 86 L CA 1.505 56.330 54.840 -0.025 0.000 0.816 86 L CB 0.476 42.440 42.059 -0.159 0.000 0.967 86 L HN -0.074 8.092 8.230 0.063 0.102 0.460 87 K N 0.535 120.951 120.400 0.026 0.000 2.009 87 K HA -0.300 4.034 4.320 0.023 0.000 0.210 87 K C -0.978 175.643 176.600 0.036 0.000 1.049 87 K CA 5.810 62.115 56.287 0.030 0.000 0.929 87 K CB -2.002 30.518 32.500 0.034 0.000 0.714 87 K HN 0.087 8.361 8.250 0.041 0.000 0.440 88 P HA -0.051 4.553 4.420 0.033 -0.165 0.223 88 P C 1.316 178.673 177.300 0.096 0.000 1.151 88 P CA 2.047 65.178 63.100 0.053 0.000 0.787 88 P CB -0.483 31.249 31.700 0.052 0.000 0.788 89 L N -0.583 120.706 121.223 0.111 0.000 2.044 89 L HA -0.100 4.412 4.340 0.285 0.000 0.205 89 L C 1.993 179.017 176.870 0.256 0.000 1.075 89 L CA 2.429 57.379 54.840 0.183 0.000 0.747 89 L CB -0.327 41.773 42.059 0.068 0.000 0.903 89 L HN -0.874 7.268 8.230 0.076 0.133 0.435 90 A N -1.108 121.789 122.820 0.129 0.000 1.883 90 A HA -0.448 4.056 4.320 0.305 0.000 0.217 90 A C 1.913 179.535 177.584 0.063 0.000 1.186 90 A CA 3.286 55.430 52.037 0.178 0.000 0.624 90 A CB -0.843 18.231 19.000 0.124 0.000 0.822 90 A HN 0.257 8.448 8.150 0.067 0.000 0.444 91 Q N -1.610 118.187 119.800 -0.005 0.000 2.030 91 Q HA -0.453 3.769 4.340 -0.197 0.000 0.204 91 Q C 2.610 178.486 176.000 -0.206 0.000 0.986 91 Q CA 3.479 59.209 55.803 -0.121 0.000 0.843 91 Q CB 0.011 28.709 28.738 -0.067 0.000 0.904 91 Q HN -0.041 8.247 8.270 0.031 0.000 0.420 92 S N -0.882 114.749 115.700 -0.114 0.000 2.382 92 S HA -0.305 3.938 4.470 -0.378 0.000 0.228 92 S C 2.077 176.343 174.600 -0.557 0.000 1.027 92 S CA 3.168 61.187 58.200 -0.302 0.000 0.991 92 S CB 0.115 63.249 63.200 -0.109 0.000 0.823 92 S HN -0.345 7.977 8.310 0.019 0.000 0.469 93 H N 2.337 121.363 119.070 -0.074 0.000 2.428 93 H HA -0.108 4.557 4.556 0.181 0.000 0.296 93 H C 1.939 177.124 175.328 -0.238 0.000 1.062 93 H CA 3.544 59.612 56.048 0.034 0.000 1.350 93 H CB -0.367 29.518 29.762 0.205 0.000 1.403 93 H HN -0.265 8.075 8.280 0.130 0.017 0.533 94 A N -0.483 121.965 122.820 -0.619 0.000 1.855 94 A HA -0.116 3.446 4.320 -1.263 0.000 0.213 94 A C 1.642 178.459 177.584 -1.279 0.000 1.195 94 A CA 3.274 54.552 52.037 -1.264 0.000 0.610 94 A CB -0.227 17.789 19.000 -1.640 0.000 0.837 94 A HN 0.298 8.171 8.150 -0.463 0.000 0.444 95 T N -5.502 108.481 114.554 -0.952 0.000 3.035 95 T HA -0.052 3.891 4.350 -0.678 0.000 0.259 95 T C 1.509 175.983 174.700 -0.375 0.000 1.078 95 T CA 2.271 63.996 62.100 -0.625 0.000 1.132 95 T CB 0.426 69.066 68.868 -0.381 0.000 0.900 95 T HN -0.220 7.577 8.240 -0.739 0.000 0.480 96 K N 0.481 120.596 120.400 -0.476 0.000 2.240 96 K HA 0.003 4.145 4.320 -0.296 0.000 0.202 96 K C 1.688 178.035 176.600 -0.421 0.000 1.053 96 K CA 1.492 57.498 56.287 -0.469 0.000 0.973 96 K CB 1.089 33.200 32.500 -0.649 0.000 0.924 96 K HN -0.308 7.494 8.250 -0.578 0.102 0.477 97 H N -3.373 115.531 119.070 -0.276 0.000 2.525 97 H HA 0.076 4.508 4.556 -0.207 0.000 0.275 97 H C -0.428 174.782 175.328 -0.196 0.000 0.984 97 H CA 0.227 56.122 56.048 -0.255 0.000 1.264 97 H CB 0.881 30.427 29.762 -0.361 0.000 1.432 97 H HN -0.311 7.512 8.280 -0.762 0.000 0.549 98 K N -4.642 115.672 120.400 -0.144 0.000 3.939 98 K HA -0.370 4.021 4.320 -0.178 -0.178 0.281 98 K C -1.640 174.926 176.600 -0.057 0.000 0.981 98 K CA 0.528 56.751 56.287 -0.106 0.000 0.833 98 K CB -2.578 29.898 32.500 -0.040 0.000 1.501 98 K HN -0.605 7.482 8.250 -0.271 0.000 0.445 99 I N 0.017 120.576 120.570 -0.018 0.000 2.328 99 I HA 0.458 4.580 4.170 -0.081 0.000 0.287 99 I C -2.400 173.723 176.117 0.010 0.000 1.012 99 I CA -4.609 56.700 61.300 0.015 0.000 1.195 99 I CB 0.302 38.423 38.000 0.201 0.000 1.350 99 I HN 0.559 8.747 8.210 -0.037 0.000 0.464 100 P HA 0.204 4.650 4.420 0.042 0.000 0.275 100 P C 1.183 178.366 177.300 -0.196 0.000 1.228 100 P CA -1.170 61.806 63.100 -0.206 0.000 0.786 100 P CB 0.925 32.395 31.700 -0.383 0.000 0.927 101 I N 0.539 121.003 120.570 -0.177 0.000 2.315 101 I HA -0.527 3.449 4.170 -0.322 0.000 0.251 101 I C 1.909 177.893 176.117 -0.222 0.000 1.125 101 I CA 2.552 63.695 61.300 -0.261 0.000 1.392 101 I CB -1.007 36.822 38.000 -0.285 0.000 1.065 101 I HN 0.596 8.744 8.210 -0.104 0.000 0.424 102 K N -0.547 119.709 120.400 -0.240 0.000 2.152 102 K HA -0.325 3.768 4.320 -0.378 0.000 0.206 102 K C 2.099 178.329 176.600 -0.616 0.000 1.048 102 K CA 2.425 58.478 56.287 -0.391 0.000 0.933 102 K CB -0.528 31.793 32.500 -0.298 0.000 0.721 102 K HN 0.006 8.102 8.250 -0.213 0.026 0.447 103 Y N -1.832 118.176 120.300 -0.486 0.000 2.293 103 Y HA -0.341 3.916 4.550 -0.488 0.000 0.291 103 Y C 2.280 178.104 175.900 -0.127 0.000 1.137 103 Y CA 1.709 59.636 58.100 -0.288 0.000 1.202 103 Y CB 0.267 38.750 38.460 0.039 0.000 0.990 103 Y HN -0.186 7.896 8.280 -0.088 0.146 0.537 104 L N -2.417 118.839 121.223 0.055 0.000 2.191 104 L HA -0.463 3.994 4.340 0.194 0.000 0.212 104 L C 1.735 178.646 176.870 0.068 0.000 1.103 104 L CA 2.891 57.792 54.840 0.101 0.000 0.769 104 L CB -0.751 41.331 42.059 0.038 0.000 0.908 104 L HN -0.568 7.674 8.230 0.021 0.000 0.438 105 E N 0.270 120.426 120.200 -0.072 0.000 2.072 105 E HA -0.366 4.008 4.350 0.040 0.000 0.191 105 E C 2.200 178.855 176.600 0.092 0.000 0.985 105 E CA 3.164 59.545 56.400 -0.032 0.000 0.801 105 E CB -0.023 29.601 29.700 -0.128 0.000 0.750 105 E HN -0.598 7.536 8.360 -0.183 0.117 0.452 106 F N -1.669 118.266 119.950 -0.024 0.000 2.134 106 F HA -0.333 4.121 4.527 -0.123 0.000 0.299 106 F C 2.475 178.287 175.800 0.019 0.000 1.097 106 F CA 2.673 60.598 58.000 -0.126 0.000 1.264 106 F CB 0.216 38.944 39.000 -0.453 0.000 1.001 106 F HN -0.411 7.593 8.300 -0.375 0.070 0.479 107 I N -0.645 120.071 120.570 0.243 0.000 2.439 107 I HA -0.468 3.801 4.170 0.165 0.000 0.251 107 I C 1.142 177.346 176.117 0.145 0.000 1.139 107 I CA 3.082 64.490 61.300 0.180 0.000 1.438 107 I CB -0.088 38.019 38.000 0.177 0.000 1.085 107 I HN 0.044 8.392 8.210 0.230 0.000 0.427 108 S N 0.963 116.751 115.700 0.147 0.000 2.368 108 S HA -0.374 4.150 4.470 0.090 0.000 0.225 108 S C 1.996 176.684 174.600 0.148 0.000 1.030 108 S CA 4.400 62.675 58.200 0.125 0.000 0.999 108 S CB -0.518 62.757 63.200 0.125 0.000 0.844 108 S HN -0.363 8.027 8.310 0.158 0.016 0.459 109 E N 0.652 120.956 120.200 0.173 0.000 2.072 109 E HA -0.255 4.203 4.350 0.180 0.000 0.191 109 E C 2.221 178.934 176.600 0.189 0.000 0.985 109 E CA 2.451 58.962 56.400 0.185 0.000 0.801 109 E CB -0.463 29.359 29.700 0.203 0.000 0.750 109 E HN -0.558 7.816 8.360 0.187 0.099 0.452 110 A N 0.018 122.937 122.820 0.165 0.000 1.908 110 A HA -0.307 4.083 4.320 0.116 0.000 0.218 110 A C 2.111 179.784 177.584 0.148 0.000 1.181 110 A CA 3.170 55.285 52.037 0.130 0.000 0.627 110 A CB -0.678 18.369 19.000 0.078 0.000 0.818 110 A HN -0.337 7.850 8.150 0.175 0.067 0.445 111 I N -1.502 119.148 120.570 0.133 0.000 2.179 111 I HA -0.581 3.652 4.170 0.105 0.000 0.242 111 I C 1.996 178.194 176.117 0.134 0.000 1.088 111 I CA 4.597 65.972 61.300 0.125 0.000 1.357 111 I CB 0.020 38.096 38.000 0.126 0.000 1.051 111 I HN -0.186 8.028 8.210 0.129 0.073 0.409 112 I N -0.589 120.097 120.570 0.193 0.000 2.208 112 I HA -0.676 3.668 4.170 0.291 0.000 0.245 112 I C 1.802 178.079 176.117 0.266 0.000 1.097 112 I CA 4.470 65.937 61.300 0.278 0.000 1.363 112 I CB -0.338 37.851 38.000 0.315 0.000 1.051 112 I HN -0.421 7.905 8.210 0.193 0.000 0.413 113 H N 0.528 119.693 119.070 0.159 0.000 2.319 113 H HA -0.373 4.304 4.556 0.203 0.000 0.299 113 H C 2.278 177.667 175.328 0.100 0.000 1.092 113 H CA 4.284 60.420 56.048 0.147 0.000 1.302 113 H CB 0.146 29.962 29.762 0.089 0.000 1.373 113 H HN -0.171 8.286 8.280 0.314 0.010 0.497 114 V N -0.180 119.781 119.914 0.078 0.000 2.358 114 V HA -0.524 3.550 4.120 -0.077 0.000 0.246 114 V C 1.665 177.667 176.094 -0.153 0.000 1.047 114 V CA 4.444 66.719 62.300 -0.041 0.000 1.035 114 V CB 0.025 31.854 31.823 0.010 0.000 0.658 114 V HN -0.461 7.828 8.190 0.166 0.000 0.452 115 L N -1.819 119.309 121.223 -0.157 0.000 2.131 115 L HA -0.414 3.851 4.340 -0.126 0.000 0.210 115 L C 2.290 178.940 176.870 -0.366 0.000 1.092 115 L CA 2.914 57.544 54.840 -0.349 0.000 0.759 115 L CB -0.709 40.850 42.059 -0.833 0.000 0.903 115 L HN -0.033 8.145 8.230 -0.087 0.000 0.435 116 H N -0.389 118.576 119.070 -0.176 0.000 2.363 116 H HA -0.252 4.502 4.556 0.330 0.000 0.301 116 H C 1.547 176.817 175.328 -0.097 0.000 1.074 116 H CA 3.526 59.615 56.048 0.068 0.000 1.354 116 H CB 0.600 30.424 29.762 0.104 0.000 1.397 116 H HN -0.187 7.978 8.280 -0.001 0.114 0.516 117 S N -0.963 114.506 115.700 -0.386 0.000 2.368 117 S HA -0.185 4.047 4.470 -0.397 0.000 0.224 117 S C 1.721 176.092 174.600 -0.382 0.000 1.029 117 S CA 2.825 60.797 58.200 -0.380 0.000 0.988 117 S CB 0.145 63.166 63.200 -0.299 0.000 0.838 117 S HN -0.242 7.817 8.310 -0.298 0.072 0.462 118 R N -2.762 117.453 120.500 -0.474 0.000 2.254 118 R HA -0.011 4.036 4.340 -0.488 0.000 0.195 118 R C 0.168 175.965 176.300 -0.837 0.000 0.957 118 R CA 1.026 56.718 56.100 -0.680 0.000 1.024 118 R CB 1.264 31.022 30.300 -0.904 0.000 0.952 118 R HN -0.218 7.785 8.270 -0.445 0.000 0.484 119 H N -2.719 116.272 119.070 -0.132 0.000 2.616 119 H HA 0.493 5.024 4.556 -0.042 0.000 0.229 119 H C -1.812 173.520 175.328 0.006 0.000 1.418 119 H CA -3.025 52.991 56.048 -0.054 0.000 1.248 119 H CB 0.610 30.346 29.762 -0.045 0.000 1.822 119 H HN -0.455 7.607 8.280 -0.363 0.000 0.522 120 P HA -0.170 4.232 4.420 -0.030 0.000 0.219 120 P C 0.596 177.951 177.300 0.092 0.000 1.146 120 P CA 1.482 64.573 63.100 -0.016 0.000 0.808 120 P CB 0.218 31.847 31.700 -0.119 0.000 0.779 121 G N -2.221 106.638 108.800 0.098 0.000 2.394 121 G HA2 -0.178 3.827 3.960 0.075 0.000 0.214 121 G HA3 -0.178 3.834 3.960 0.088 0.000 0.214 121 G C -0.205 174.778 174.900 0.139 0.000 1.176 121 G CA 0.734 45.894 45.100 0.100 0.000 0.786 121 G HN 0.310 8.616 8.290 0.091 0.038 0.533 122 D N -0.839 119.680 120.400 0.198 0.000 2.325 122 D HA 0.020 4.771 4.640 0.185 0.000 0.225 122 D C -0.726 175.781 176.300 0.346 0.000 1.096 122 D CA 0.408 54.554 54.000 0.243 0.000 0.844 122 D CB 0.391 41.357 40.800 0.276 0.000 0.925 122 D HN -0.697 7.799 8.370 0.209 0.000 0.513 123 F N -0.826 119.196 119.950 0.119 0.000 2.577 123 F HA 0.221 4.821 4.527 0.122 0.000 0.342 123 F C -0.675 175.201 175.800 0.127 0.000 1.479 123 F CA -1.685 56.393 58.000 0.130 0.000 1.110 123 F CB 1.124 40.221 39.000 0.162 0.000 1.306 123 F HN -0.895 7.519 8.300 0.325 0.081 0.554 124 G N 0.177 108.976 108.800 -0.001 0.000 2.553 124 G HA2 -0.068 3.904 3.960 0.020 0.000 0.278 124 G HA3 -0.068 3.878 3.960 -0.023 0.000 0.278 124 G C -0.440 174.345 174.900 -0.193 0.000 1.349 124 G CA -0.833 44.239 45.100 -0.047 0.000 1.037 124 G HN -0.305 8.006 8.290 0.034 0.000 0.508 125 A N -0.265 122.475 122.820 -0.132 0.000 1.978 125 A HA -0.285 3.918 4.320 -0.195 0.000 0.220 125 A C 1.376 178.856 177.584 -0.172 0.000 1.170 125 A CA 3.195 55.138 52.037 -0.156 0.000 0.636 125 A CB -0.639 18.305 19.000 -0.093 0.000 0.810 125 A HN 0.460 8.564 8.150 -0.077 0.000 0.448 126 D N -2.960 117.359 120.400 -0.136 0.000 2.149 126 D HA -0.202 4.376 4.640 -0.103 0.000 0.201 126 D C 1.820 178.034 176.300 -0.144 0.000 0.972 126 D CA 2.828 56.759 54.000 -0.114 0.000 0.835 126 D CB -1.163 39.592 40.800 -0.074 0.000 0.966 126 D HN 0.415 8.690 8.370 -0.113 0.028 0.476 127 A N 0.813 123.519 122.820 -0.189 0.000 1.897 127 A HA -0.329 3.954 4.320 -0.061 0.000 0.215 127 A C 1.770 179.116 177.584 -0.397 0.000 1.181 127 A CA 2.681 54.606 52.037 -0.187 0.000 0.620 127 A CB -0.409 18.537 19.000 -0.091 0.000 0.821 127 A HN -0.512 7.406 8.150 -0.199 0.113 0.443 128 Q N -0.527 118.835 119.800 -0.729 0.000 2.061 128 Q HA -0.362 3.415 4.340 -0.938 0.000 0.204 128 Q C 2.646 178.509 176.000 -0.229 0.000 0.984 128 Q CA 3.137 58.535 55.803 -0.675 0.000 0.846 128 Q CB -0.044 28.379 28.738 -0.525 0.000 0.902 128 Q HN 0.385 8.234 8.270 -0.702 0.000 0.421 129 G N -1.979 106.709 108.800 -0.186 0.000 2.421 129 G HA2 -0.369 3.539 3.960 -0.086 0.000 0.216 129 G HA3 -0.369 3.526 3.960 -0.108 0.000 0.216 129 G C 0.593 175.434 174.900 -0.099 0.000 1.171 129 G CA 1.667 46.700 45.100 -0.112 0.000 0.775 129 G HN 0.129 8.179 8.290 -0.217 0.110 0.543 130 A N 1.956 124.710 122.820 -0.110 0.000 1.908 130 A HA -0.274 3.945 4.320 -0.168 0.000 0.218 130 A C 1.885 179.407 177.584 -0.103 0.000 1.181 130 A CA 2.964 54.925 52.037 -0.126 0.000 0.627 130 A CB -0.586 18.354 19.000 -0.101 0.000 0.818 130 A HN -0.166 7.833 8.150 -0.123 0.078 0.445 131 M N -1.639 117.963 119.600 0.004 0.000 2.175 131 M HA -0.338 4.179 4.480 0.062 0.000 0.264 131 M C 1.532 177.862 176.300 0.050 0.000 1.063 131 M CA 1.869 57.225 55.300 0.094 0.000 1.119 131 M CB -0.294 32.501 32.600 0.324 0.000 1.377 131 M HN 0.093 8.375 8.290 0.002 0.009 0.415 132 N N -0.536 118.184 118.700 0.034 0.000 2.166 132 N HA -0.347 4.431 4.740 0.064 0.000 0.186 132 N C 1.981 177.487 175.510 -0.007 0.000 1.019 132 N CA 3.413 56.480 53.050 0.030 0.000 0.856 132 N CB -0.041 38.456 38.487 0.017 0.000 0.993 132 N HN -0.288 8.008 8.380 0.012 0.091 0.426 133 K N -0.019 120.345 120.400 -0.060 0.000 2.057 133 K HA -0.198 4.088 4.320 -0.056 0.000 0.206 133 K C 2.158 178.695 176.600 -0.105 0.000 1.050 133 K CA 3.167 59.398 56.287 -0.094 0.000 0.935 133 K CB -0.044 32.363 32.500 -0.155 0.000 0.715 133 K HN -0.121 7.990 8.250 -0.075 0.093 0.439 134 A N -0.171 122.554 122.820 -0.159 0.000 1.902 134 A HA -0.188 4.029 4.320 -0.171 0.000 0.217 134 A C 2.314 179.929 177.584 0.051 0.000 1.181 134 A CA 2.986 54.949 52.037 -0.123 0.000 0.623 134 A CB -0.758 18.142 19.000 -0.166 0.000 0.818 134 A HN -0.325 7.723 8.150 -0.169 0.000 0.443 135 L N -3.060 118.187 121.223 0.040 0.000 2.141 135 L HA -0.413 3.982 4.340 0.091 0.000 0.209 135 L C 2.484 179.456 176.870 0.169 0.000 1.094 135 L CA 2.833 57.731 54.840 0.097 0.000 0.763 135 L CB -0.469 41.628 42.059 0.063 0.000 0.908 135 L HN -0.215 8.022 8.230 0.011 0.000 0.437 136 E N -0.662 119.591 120.200 0.090 0.000 2.072 136 E HA -0.398 3.990 4.350 0.063 0.000 0.191 136 E C 2.175 178.818 176.600 0.072 0.000 0.985 136 E CA 3.229 59.667 56.400 0.063 0.000 0.801 136 E CB 0.014 29.728 29.700 0.023 0.000 0.750 136 E HN -0.161 8.231 8.360 0.053 0.000 0.452 137 L N -0.082 121.198 121.223 0.095 0.000 2.079 137 L HA -0.284 4.110 4.340 0.089 0.000 0.210 137 L C 1.115 178.087 176.870 0.170 0.000 1.081 137 L CA 2.885 57.805 54.840 0.134 0.000 0.752 137 L CB -0.485 41.684 42.059 0.184 0.000 0.896 137 L HN -0.342 7.935 8.230 0.079 0.000 0.433 138 F N -0.627 119.331 119.950 0.013 0.000 2.102 138 F HA -0.432 4.002 4.527 -0.155 0.000 0.298 138 F C 1.104 176.844 175.800 -0.099 0.000 1.105 138 F CA 3.481 61.433 58.000 -0.079 0.000 1.239 138 F CB 0.157 39.109 39.000 -0.079 0.000 0.991 138 F HN -0.619 7.746 8.300 0.315 0.124 0.474 139 R N -1.348 119.065 120.500 -0.144 0.000 2.073 139 R HA -0.462 3.571 4.340 -0.512 0.000 0.234 139 R C 1.988 178.140 176.300 -0.247 0.000 1.134 139 R CA 3.482 59.417 56.100 -0.275 0.000 0.952 139 R CB -0.336 29.911 30.300 -0.088 0.000 0.850 139 R HN -0.328 7.950 8.270 0.132 0.071 0.433 140 K N -0.436 119.891 120.400 -0.121 0.000 2.044 140 K HA -0.424 3.841 4.320 -0.092 0.000 0.210 140 K C 1.869 178.410 176.600 -0.098 0.000 1.049 140 K CA 3.923 60.159 56.287 -0.085 0.000 0.927 140 K CB -0.331 32.155 32.500 -0.024 0.000 0.713 140 K HN 0.348 8.561 8.250 -0.061 0.000 0.443 141 D N -1.309 119.033 120.400 -0.097 0.000 2.183 141 D HA -0.171 4.455 4.640 -0.024 0.000 0.203 141 D C 2.654 178.859 176.300 -0.158 0.000 0.969 141 D CA 2.985 56.941 54.000 -0.074 0.000 0.842 141 D CB -0.377 40.434 40.800 0.018 0.000 0.957 141 D HN -0.517 7.794 8.370 -0.088 0.007 0.484 142 I N 0.041 120.421 120.570 -0.316 0.000 2.353 142 I HA -0.385 3.650 4.170 -0.224 0.000 0.248 142 I C 1.699 177.640 176.117 -0.294 0.000 1.119 142 I CA 2.119 63.207 61.300 -0.354 0.000 1.417 142 I CB -0.816 36.802 38.000 -0.637 0.000 1.078 142 I HN -0.442 7.405 8.210 -0.388 0.131 0.421 143 A N -0.193 122.436 122.820 -0.318 0.000 1.902 143 A HA -0.340 3.765 4.320 -0.357 0.000 0.217 143 A C 1.738 179.296 177.584 -0.044 0.000 1.181 143 A CA 3.424 55.322 52.037 -0.231 0.000 0.623 143 A CB -1.018 17.870 19.000 -0.188 0.000 0.818 143 A HN 0.534 8.317 8.150 -0.305 0.185 0.443 144 A N -2.997 119.801 122.820 -0.037 0.000 1.940 144 A HA -0.391 3.937 4.320 0.013 0.000 0.219 144 A C 1.865 179.480 177.584 0.051 0.000 1.176 144 A CA 3.462 55.505 52.037 0.009 0.000 0.631 144 A CB -0.701 18.300 19.000 0.002 0.000 0.814 144 A HN -0.174 7.932 8.150 -0.073 0.000 0.446 145 K N -1.705 118.737 120.400 0.069 0.000 2.031 145 K HA -0.206 4.155 4.320 0.069 0.000 0.205 145 K C 2.678 179.382 176.600 0.172 0.000 1.049 145 K CA 2.328 58.678 56.287 0.104 0.000 0.939 145 K CB -0.580 31.982 32.500 0.104 0.000 0.717 145 K HN -0.689 7.465 8.250 0.036 0.117 0.438 146 Y N -0.268 120.023 120.300 -0.015 0.000 2.151 146 Y HA -0.508 4.063 4.550 0.035 0.000 0.284 146 Y C 2.241 178.188 175.900 0.077 0.000 1.166 146 Y CA 3.281 61.400 58.100 0.032 0.000 1.163 146 Y CB -0.069 38.397 38.460 0.010 0.000 0.974 146 Y HN -0.072 8.450 8.280 0.404 0.000 0.511 147 K N -1.179 119.342 120.400 0.201 0.000 2.057 147 K HA -0.433 3.953 4.320 0.110 0.000 0.207 147 K C 2.200 178.848 176.600 0.079 0.000 1.049 147 K CA 3.171 59.525 56.287 0.111 0.000 0.931 147 K CB -0.279 32.261 32.500 0.066 0.000 0.714 147 K HN 0.072 8.440 8.250 0.195 -0.001 0.440 148 E N -0.623 119.622 120.200 0.075 0.000 2.058 148 E HA -0.254 4.118 4.350 0.037 0.000 0.194 148 E C 1.833 178.465 176.600 0.054 0.000 0.997 148 E CA 2.524 58.955 56.400 0.051 0.000 0.801 148 E CB -0.097 29.630 29.700 0.045 0.000 0.746 148 E HN -0.733 7.601 8.360 0.085 0.077 0.450 149 L N -4.814 116.461 121.223 0.087 0.000 2.554 149 L HA -0.022 4.365 4.340 0.078 0.000 0.226 149 L C -0.015 176.932 176.870 0.129 0.000 1.137 149 L CA 0.197 55.111 54.840 0.123 0.000 0.863 149 L CB 0.581 42.727 42.059 0.145 0.000 0.985 149 L HN -0.578 7.609 8.230 0.104 0.106 0.451 150 G N -3.124 105.722 108.800 0.078 0.000 2.303 150 G HA2 -0.286 3.656 3.960 -0.030 0.000 0.260 150 G HA3 -0.286 3.592 3.960 -0.136 0.000 0.260 150 G C -0.542 174.232 174.900 -0.210 0.000 1.106 150 G CA 0.191 45.253 45.100 -0.063 0.000 0.900 150 G HN -0.390 7.793 8.290 0.107 0.171 0.495 151 Y N -2.381 117.896 120.300 -0.040 0.000 2.717 151 Y HA 0.102 4.620 4.550 -0.053 0.000 0.250 151 Y C -0.318 175.644 175.900 0.104 0.000 1.149 151 Y CA -0.665 57.407 58.100 -0.046 0.000 1.211 151 Y CB 1.330 39.635 38.460 -0.257 0.000 1.289 151 Y HN 0.352 8.645 8.280 0.221 0.119 0.552 152 Q N 0.518 120.452 119.800 0.223 0.000 2.020 152 Q HA -0.162 4.325 4.340 0.245 0.000 0.198 152 Q C 0.498 176.551 176.000 0.089 0.000 0.974 152 Q CA 2.023 57.930 55.803 0.172 0.000 0.829 152 Q CB 1.064 29.860 28.738 0.096 0.000 0.894 152 Q HN 0.113 8.476 8.270 0.155 0.000 0.433 153 G N 0.000 108.826 108.800 0.043 0.000 5.446 153 G HA2 0.000 nan 3.960 nan 0.000 0.244 153 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 153 G CA 0.000 45.108 45.100 0.014 0.000 0.502 153 G HN 0.000 8.311 8.290 0.035 0.000 0.925