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 2kl4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMEVFAEY LKGIDHPDHR DRTEEILSWV AATFPNLEPQ MKWNTPMFSN DATA SEQUENCE QGTFIIGFST SKHHLSVSPE EIGISQFADA IAQAGYSATK GLFRIPWNDP DATA SEQUENCE VHYELLKQMI EFNIQDKE 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 4.002 3.960 0.071 0.000 0.244 1 G C 0.000 174.994 174.900 0.157 0.000 0.946 1 G CA 0.000 45.152 45.100 0.086 0.000 0.502 2 S N 2.254 118.032 115.700 0.130 0.000 2.560 2 S HA 0.100 4.672 4.470 0.170 0.000 0.284 2 S C -0.773 173.951 174.600 0.207 0.000 1.327 2 S CA 0.885 59.169 58.200 0.141 0.000 1.055 2 S CB 0.431 63.663 63.200 0.053 0.000 0.868 2 S HN 0.074 8.435 8.310 0.085 0.000 0.506 3 H N 2.035 121.147 119.070 0.070 0.000 3.337 3 H HA 0.029 4.555 4.556 -0.049 0.000 0.222 3 H C 0.534 175.921 175.328 0.098 0.000 0.942 3 H CA 0.112 56.206 56.048 0.077 0.000 1.006 3 H CB 0.083 30.005 29.762 0.267 0.000 1.252 3 H HN 0.121 8.428 8.280 0.045 0.000 0.624 4 M N 1.417 120.623 119.600 -0.657 0.000 2.108 4 M HA -0.346 4.065 4.480 -0.115 0.000 0.261 4 M C 1.541 177.774 176.300 -0.111 0.000 1.066 4 M CA 3.491 58.608 55.300 -0.305 0.000 1.107 4 M CB -0.708 31.738 32.600 -0.257 0.000 1.356 4 M HN 0.155 7.911 8.290 -0.890 0.000 0.406 5 E N -3.263 116.860 120.200 -0.127 0.000 2.209 5 E HA -0.295 4.018 4.350 -0.061 0.000 0.196 5 E C 1.297 177.826 176.600 -0.118 0.000 0.993 5 E CA 2.265 58.611 56.400 -0.090 0.000 0.819 5 E CB -0.861 28.794 29.700 -0.075 0.000 0.745 5 E HN 0.218 8.493 8.360 -0.138 0.003 0.477 6 V N -3.307 116.458 119.914 -0.248 0.000 2.283 6 V HA -0.234 3.752 4.120 -0.223 0.000 0.243 6 V C 2.075 178.045 176.094 -0.206 0.000 1.039 6 V CA 2.520 64.600 62.300 -0.366 0.000 1.016 6 V CB 0.356 31.726 31.823 -0.755 0.000 0.650 6 V HN -0.396 7.456 8.190 -0.298 0.159 0.449 7 F N -1.526 118.460 119.950 0.060 0.000 2.416 7 F HA -0.090 4.680 4.527 0.405 0.000 0.296 7 F C 1.171 176.954 175.800 -0.027 0.000 1.099 7 F CA 1.144 59.246 58.000 0.169 0.000 1.427 7 F CB -1.330 37.766 39.000 0.161 0.000 1.079 7 F HN -0.882 7.254 8.300 -0.273 0.000 0.536 8 A N -3.296 119.577 122.820 0.089 0.000 2.239 8 A HA -0.221 4.042 4.320 -0.094 0.000 0.209 8 A C 0.604 178.173 177.584 -0.025 0.000 1.171 8 A CA 1.442 53.464 52.037 -0.024 0.000 0.768 8 A CB -1.356 17.633 19.000 -0.019 0.000 0.790 8 A HN 0.519 8.719 8.150 0.084 0.000 0.478 9 E N -1.271 118.946 120.200 0.028 0.000 2.140 9 E HA -0.180 4.181 4.350 0.018 0.000 0.191 9 E C 1.896 178.553 176.600 0.095 0.000 0.973 9 E CA 2.185 58.613 56.400 0.047 0.000 0.829 9 E CB 0.398 30.132 29.700 0.056 0.000 0.781 9 E HN -0.346 7.960 8.360 0.074 0.098 0.466 10 Y N -0.417 119.922 120.300 0.066 0.000 2.269 10 Y HA -0.199 4.383 4.550 0.054 0.000 0.294 10 Y C 1.199 177.144 175.900 0.076 0.000 1.120 10 Y CA 1.747 59.891 58.100 0.073 0.000 1.159 10 Y CB -0.281 38.237 38.460 0.096 0.000 1.024 10 Y HN -0.224 8.077 8.280 0.236 0.121 0.532 11 L N -1.667 119.224 121.223 -0.553 0.000 2.081 11 L HA -0.520 3.531 4.340 -0.482 0.000 0.212 11 L C 2.300 179.085 176.870 -0.141 0.000 1.080 11 L CA 3.098 57.675 54.840 -0.438 0.000 0.754 11 L CB -0.764 41.053 42.059 -0.402 0.000 0.893 11 L HN -0.238 7.520 8.230 -0.787 0.000 0.433 12 K N -3.808 116.545 120.400 -0.078 0.000 2.026 12 K HA -0.336 3.960 4.320 -0.039 0.000 0.208 12 K C 1.782 178.386 176.600 0.006 0.000 1.048 12 K CA 2.659 58.929 56.287 -0.028 0.000 0.929 12 K CB -0.540 31.951 32.500 -0.014 0.000 0.713 12 K HN -0.229 7.951 8.250 -0.084 0.020 0.439 13 G N -4.470 104.355 108.800 0.043 0.000 2.679 13 G HA2 -0.089 3.900 3.960 0.048 0.000 0.212 13 G HA3 -0.089 3.926 3.960 0.091 0.000 0.212 13 G C -0.257 174.695 174.900 0.086 0.000 1.137 13 G CA -0.287 44.854 45.100 0.068 0.000 0.787 13 G HN -0.545 7.684 8.290 0.052 0.093 0.534 14 I N 1.519 122.143 120.570 0.091 0.000 2.574 14 I HA -0.310 3.938 4.170 0.131 0.000 0.291 14 I C -0.861 175.297 176.117 0.069 0.000 1.131 14 I CA 0.857 62.217 61.300 0.101 0.000 1.352 14 I CB -0.965 37.092 38.000 0.094 0.000 1.431 14 I HN -0.949 7.137 8.210 0.064 0.163 0.543 15 D N 6.738 127.183 120.400 0.076 0.000 2.363 15 D HA -0.130 4.536 4.640 0.043 0.000 0.226 15 D C -0.911 175.460 176.300 0.118 0.000 1.020 15 D CA 1.286 55.325 54.000 0.065 0.000 0.892 15 D CB 0.117 40.942 40.800 0.042 0.000 0.900 15 D HN -0.248 8.168 8.370 0.076 0.000 0.531 16 H N -0.874 118.193 119.070 -0.006 0.000 2.360 16 H HA 0.407 4.964 4.556 0.001 0.000 0.233 16 H C -0.952 174.305 175.328 -0.117 0.000 1.473 16 H CA -2.930 53.114 56.048 -0.007 0.000 1.352 16 H CB 0.482 30.281 29.762 0.062 0.000 1.493 16 H HN -0.176 8.075 8.280 0.170 0.130 0.533 17 P HA -0.075 4.236 4.420 -0.182 0.000 0.222 17 P C 0.960 178.006 177.300 -0.422 0.000 1.153 17 P CA 1.338 64.307 63.100 -0.218 0.000 0.798 17 P CB 0.282 31.895 31.700 -0.145 0.000 0.796 18 D N -0.934 119.073 120.400 -0.655 0.000 2.309 18 D HA -0.204 4.096 4.640 -0.567 0.000 0.212 18 D C 0.353 175.860 176.300 -1.322 0.000 0.968 18 D CA 2.321 55.764 54.000 -0.927 0.000 0.882 18 D CB -0.651 39.568 40.800 -0.969 0.000 0.918 18 D HN 0.544 8.557 8.370 -0.556 0.024 0.503 19 H N -5.911 112.742 119.070 -0.696 0.000 3.230 19 H HA 0.325 4.426 4.556 -0.758 0.000 0.259 19 H C -0.559 174.144 175.328 -1.042 0.000 1.195 19 H CA -1.032 54.392 56.048 -1.040 0.000 1.112 19 H CB 0.639 29.316 29.762 -1.809 0.000 1.638 19 H HN -0.743 6.807 8.280 -1.140 0.046 0.624 20 R N 1.503 121.665 120.500 -0.563 0.000 2.061 20 R HA -0.264 3.882 4.340 -0.322 0.000 0.230 20 R C 1.180 177.328 176.300 -0.254 0.000 1.140 20 R CA 3.568 59.466 56.100 -0.336 0.000 0.940 20 R CB 0.189 30.372 30.300 -0.195 0.000 0.839 20 R HN -0.428 7.375 8.270 -0.523 0.153 0.429 21 D N -2.584 117.685 120.400 -0.219 0.000 2.354 21 D HA -0.142 4.444 4.640 -0.090 0.000 0.216 21 D C 1.773 178.035 176.300 -0.064 0.000 0.970 21 D CA 2.714 56.641 54.000 -0.122 0.000 0.905 21 D CB -0.830 39.899 40.800 -0.118 0.000 0.903 21 D HN -0.189 8.032 8.370 -0.248 0.000 0.508 22 R N -1.148 119.305 120.500 -0.077 0.000 2.081 22 R HA -0.244 4.141 4.340 0.075 0.000 0.235 22 R C 2.080 178.458 176.300 0.130 0.000 1.131 22 R CA 2.938 59.076 56.100 0.062 0.000 0.960 22 R CB -0.427 29.974 30.300 0.169 0.000 0.856 22 R HN -0.576 7.512 8.270 -0.202 0.062 0.436 23 T N 1.036 115.672 114.554 0.136 0.000 2.759 23 T HA -0.416 4.061 4.350 0.210 0.000 0.269 23 T C 1.710 176.526 174.700 0.193 0.000 1.042 23 T CA 4.289 66.518 62.100 0.215 0.000 1.140 23 T CB -0.329 68.716 68.868 0.295 0.000 0.864 23 T HN 0.043 8.209 8.240 0.031 0.093 0.455 24 E N -0.768 119.505 120.200 0.121 0.000 2.299 24 E HA -0.189 4.265 4.350 0.172 0.000 0.193 24 E C 1.637 178.337 176.600 0.167 0.000 0.998 24 E CA 2.298 58.776 56.400 0.129 0.000 0.851 24 E CB -1.078 28.652 29.700 0.050 0.000 0.795 24 E HN -0.006 8.392 8.360 0.063 0.000 0.492 25 E N 0.777 121.064 120.200 0.145 0.000 2.058 25 E HA -0.312 4.110 4.350 0.119 0.000 0.194 25 E C 2.233 178.993 176.600 0.266 0.000 0.997 25 E CA 2.807 59.297 56.400 0.150 0.000 0.801 25 E CB -0.175 29.590 29.700 0.107 0.000 0.746 25 E HN -0.780 7.525 8.360 0.118 0.127 0.450 26 I N -0.691 120.059 120.570 0.301 0.000 2.179 26 I HA -0.473 4.024 4.170 0.546 0.000 0.242 26 I C 1.771 178.203 176.117 0.526 0.000 1.088 26 I CA 4.076 65.606 61.300 0.383 0.000 1.357 26 I CB -0.112 37.891 38.000 0.005 0.000 1.051 26 I HN -0.838 7.506 8.210 0.223 0.000 0.409 27 L N -2.035 119.480 121.223 0.488 0.000 2.012 27 L HA -0.531 4.269 4.340 0.767 0.000 0.210 27 L C 2.153 179.335 176.870 0.519 0.000 1.073 27 L CA 3.643 58.803 54.840 0.533 0.000 0.748 27 L CB -0.591 41.642 42.059 0.291 0.000 0.891 27 L HN -0.627 7.768 8.230 0.389 0.068 0.431 28 S N -1.811 114.146 115.700 0.429 0.000 2.383 28 S HA -0.278 4.537 4.470 0.576 0.000 0.227 28 S C 1.167 175.916 174.600 0.248 0.000 1.026 28 S CA 1.969 60.403 58.200 0.390 0.000 0.981 28 S CB 0.262 63.634 63.200 0.287 0.000 0.818 28 S HN -0.432 8.093 8.310 0.358 0.000 0.472 29 W N 3.038 124.376 121.300 0.063 0.000 2.355 29 W HA -0.276 4.316 4.660 -0.112 0.000 0.309 29 W C 1.036 177.446 176.519 -0.181 0.000 1.206 29 W CA 3.425 60.738 57.345 -0.053 0.000 1.284 29 W CB 0.808 30.277 29.460 0.015 0.000 1.145 29 W HN -0.550 7.901 8.180 0.452 0.000 0.502 30 V N -0.440 119.524 119.914 0.083 0.000 2.255 30 V HA -0.695 3.076 4.120 -0.580 0.000 0.247 30 V C 1.847 177.679 176.094 -0.436 0.000 1.051 30 V CA 4.354 66.497 62.300 -0.261 0.000 1.018 30 V CB -0.201 31.500 31.823 -0.203 0.000 0.641 30 V HN 0.451 8.921 8.190 0.466 0.000 0.445 31 A N -4.823 117.845 122.820 -0.254 0.000 2.248 31 A HA -0.169 3.973 4.320 -0.295 0.000 0.210 31 A C -0.601 176.798 177.584 -0.308 0.000 1.174 31 A CA 1.501 53.354 52.037 -0.306 0.000 0.750 31 A CB -0.801 17.894 19.000 -0.508 0.000 0.780 31 A HN -0.517 7.607 8.150 -0.043 0.000 0.478 32 A N -2.366 120.232 122.820 -0.371 0.000 1.995 32 A HA 0.255 4.427 4.320 -0.247 0.000 0.200 32 A C 1.556 178.829 177.584 -0.518 0.000 1.566 32 A CA 1.720 53.548 52.037 -0.348 0.000 0.895 32 A CB 0.891 19.746 19.000 -0.242 0.000 1.046 32 A HN -0.184 7.456 8.150 -0.461 0.233 0.523 33 T N 0.855 114.840 114.554 -0.947 0.000 2.904 33 T HA -0.120 3.833 4.350 -0.661 0.000 0.267 33 T C 0.787 174.931 174.700 -0.926 0.000 1.059 33 T CA 2.988 64.418 62.100 -1.117 0.000 1.137 33 T CB 0.823 68.572 68.868 -1.866 0.000 0.879 33 T HN 0.276 7.808 8.240 -1.181 0.000 0.467 34 F N -1.130 118.590 119.950 -0.383 0.000 2.627 34 F HA 0.531 4.919 4.527 -0.233 0.000 0.329 34 F C -1.962 173.697 175.800 -0.235 0.000 1.378 34 F CA -4.111 53.714 58.000 -0.292 0.000 1.134 34 F CB -1.380 37.425 39.000 -0.325 0.000 1.229 34 F HN -0.336 7.299 8.300 -1.108 0.000 0.537 35 P HA -0.078 4.259 4.420 -0.139 0.000 0.230 35 P C -0.468 176.806 177.300 -0.044 0.000 1.158 35 P CA 1.190 64.227 63.100 -0.105 0.000 0.769 35 P CB -0.035 31.602 31.700 -0.105 0.000 0.807 36 N N -2.334 116.356 118.700 -0.016 0.000 2.512 36 N HA -0.106 4.634 4.740 -0.001 0.000 0.183 36 N C -0.190 175.327 175.510 0.011 0.000 1.073 36 N CA 0.973 54.023 53.050 -0.000 0.000 0.911 36 N CB 0.222 38.710 38.487 0.002 0.000 0.964 36 N HN 0.229 8.541 8.380 -0.007 0.064 0.447 37 L N -1.052 120.175 121.223 0.007 0.000 2.439 37 L HA -0.146 4.339 4.340 0.056 -0.112 0.261 37 L C -0.864 176.064 176.870 0.097 0.000 1.153 37 L CA 0.670 55.535 54.840 0.040 0.000 0.808 37 L CB 0.792 42.833 42.059 -0.029 0.000 1.126 37 L HN -0.318 7.849 8.230 -0.012 0.056 0.460 38 E N -0.878 119.428 120.200 0.177 0.000 2.312 38 E HA 0.521 4.991 4.350 0.200 0.000 0.267 38 E C -2.432 174.365 176.600 0.328 0.000 0.894 38 E CA -3.522 53.004 56.400 0.209 0.000 0.773 38 E CB 2.337 32.112 29.700 0.126 0.000 1.241 38 E HN 0.367 8.717 8.360 0.175 0.115 0.432 39 P HA 0.066 4.794 4.420 0.514 0.000 0.274 39 P C -1.266 176.061 177.300 0.044 0.000 1.237 39 P CA -0.394 62.840 63.100 0.225 0.000 0.793 39 P CB 1.059 32.697 31.700 -0.103 0.000 0.977 40 Q N -0.477 119.303 119.800 -0.034 0.000 2.364 40 Q HA 0.149 4.451 4.340 -0.063 0.000 0.251 40 Q C -2.075 173.894 176.000 -0.052 0.000 0.927 40 Q CA -0.202 55.580 55.803 -0.034 0.000 0.924 40 Q CB 3.569 32.340 28.738 0.055 0.000 1.419 40 Q HN -0.171 8.091 8.270 -0.014 0.000 0.427 41 M N 7.766 127.316 119.600 -0.083 0.000 2.193 41 M HA 0.230 4.832 4.480 -0.020 -0.134 0.342 41 M C -1.286 175.025 176.300 0.017 0.000 1.413 41 M CA 0.720 55.998 55.300 -0.036 0.000 1.191 41 M CB 0.379 32.949 32.600 -0.050 0.000 1.633 41 M HN 0.310 8.540 8.290 -0.100 0.000 0.458 42 K N 7.798 128.233 120.400 0.059 0.000 2.469 42 K HA 0.283 4.678 4.320 0.125 0.000 0.254 42 K C -0.754 175.992 176.600 0.243 0.000 0.939 42 K CA -0.815 55.565 56.287 0.155 0.000 0.812 42 K CB 3.171 35.799 32.500 0.213 0.000 1.301 42 K HN -0.027 8.242 8.250 0.032 0.000 0.433 43 W N 2.560 123.848 121.300 -0.018 0.000 3.904 43 W HA -0.378 4.271 4.660 -0.019 0.000 0.312 43 W C -0.995 175.500 176.519 -0.040 0.000 1.159 43 W CA 1.563 58.895 57.345 -0.022 0.000 0.704 43 W CB -1.823 27.634 29.460 -0.006 0.000 2.209 43 W HN 0.469 8.772 8.180 0.206 0.000 1.468 44 N N -4.606 114.124 118.700 0.051 0.000 2.753 44 N HA -0.447 4.288 4.740 -0.008 0.000 0.251 44 N C -1.300 174.172 175.510 -0.064 0.000 1.097 44 N CA 1.793 54.843 53.050 -0.000 0.000 0.786 44 N CB -0.564 37.920 38.487 -0.005 0.000 1.137 44 N HN 0.058 8.403 8.380 0.044 0.061 0.566 45 T N -3.549 110.963 114.554 -0.070 0.000 2.942 45 T HA 0.489 4.607 4.350 -0.386 0.000 0.289 45 T C -2.612 171.880 174.700 -0.346 0.000 1.044 45 T CA -2.603 59.357 62.100 -0.233 0.000 1.023 45 T CB 1.843 70.660 68.868 -0.085 0.000 1.123 45 T HN 0.164 8.255 8.240 0.037 0.171 0.512 46 P HA 0.174 4.406 4.420 -0.312 0.000 0.281 46 P C -1.404 175.459 177.300 -0.729 0.000 1.286 46 P CA 0.070 62.738 63.100 -0.720 0.000 0.772 46 P CB -0.282 30.686 31.700 -1.219 0.000 0.862 47 M N 1.145 120.474 119.600 -0.452 0.000 2.755 47 M HA 0.296 4.505 4.480 -0.451 0.000 0.298 47 M C -2.444 173.650 176.300 -0.344 0.000 1.251 47 M CA -0.347 54.726 55.300 -0.378 0.000 0.817 47 M CB 4.051 36.547 32.600 -0.174 0.000 1.760 47 M HN -0.286 7.871 8.290 -0.222 0.000 0.473 48 F N -4.745 115.197 119.950 -0.012 0.000 2.629 48 F HA 0.740 5.464 4.527 0.168 -0.096 0.316 48 F C -1.255 174.558 175.800 0.022 0.000 1.081 48 F CA -1.879 56.174 58.000 0.088 0.000 0.954 48 F CB 4.303 43.380 39.000 0.127 0.000 1.337 48 F HN -0.228 8.157 8.300 0.143 0.000 0.474 49 S N -1.589 114.266 115.700 0.259 0.000 2.677 49 S HA 0.275 4.935 4.470 0.124 -0.115 0.283 49 S C -0.894 173.775 174.600 0.115 0.000 1.159 49 S CA -1.016 57.276 58.200 0.153 0.000 1.001 49 S CB 2.472 65.758 63.200 0.143 0.000 1.032 49 S HN 0.835 9.221 8.310 0.306 0.108 0.487 50 N N 5.736 124.478 118.700 0.070 0.000 2.406 50 N HA -0.133 4.790 4.740 0.042 -0.158 0.269 50 N C 0.384 175.921 175.510 0.045 0.000 1.210 50 N CA -0.072 53.002 53.050 0.041 0.000 0.966 50 N CB -0.597 37.895 38.487 0.008 0.000 1.293 50 N HN 0.571 8.988 8.380 0.062 0.000 0.491 51 Q N 1.859 121.688 119.800 0.049 0.000 2.434 51 Q HA -0.363 4.004 4.340 0.044 0.000 0.299 51 Q C -0.507 175.522 176.000 0.048 0.000 1.286 51 Q CA 1.239 57.067 55.803 0.042 0.000 0.872 51 Q CB -2.265 26.490 28.738 0.028 0.000 1.193 51 Q HN 0.544 8.845 8.270 0.052 0.000 0.466 52 G N -4.780 104.059 108.800 0.065 0.000 2.254 52 G HA2 -0.342 3.665 3.960 0.079 0.000 0.225 52 G HA3 -0.342 3.652 3.960 0.058 0.000 0.225 52 G C -0.246 174.711 174.900 0.094 0.000 1.003 52 G CA -0.217 44.927 45.100 0.073 0.000 0.622 52 G HN 0.087 8.419 8.290 0.075 0.002 0.507 53 T N -1.012 113.597 114.554 0.091 0.000 2.715 53 T HA 0.175 4.594 4.350 0.116 0.000 0.320 53 T C -0.587 174.233 174.700 0.200 0.000 1.046 53 T CA -0.981 61.190 62.100 0.118 0.000 0.983 53 T CB 1.203 70.117 68.868 0.076 0.000 1.183 53 T HN -0.630 7.652 8.240 0.070 0.000 0.522 54 F N 0.174 120.127 119.950 0.005 0.000 2.791 54 F HA 0.328 4.868 4.527 0.020 0.000 0.308 54 F C -0.584 175.219 175.800 0.005 0.000 1.138 54 F CA -1.527 56.475 58.000 0.004 0.000 1.294 54 F CB 0.704 39.692 39.000 -0.020 0.000 0.975 54 F HN 0.318 8.764 8.300 0.242 0.000 0.512 55 I N -0.517 120.029 120.570 -0.041 0.000 3.241 55 I HA -0.288 3.962 4.170 -0.063 -0.118 0.280 55 I C -1.238 174.784 176.117 -0.159 0.000 1.320 55 I CA 1.532 62.779 61.300 -0.089 0.000 1.413 55 I CB -0.259 37.698 38.000 -0.072 0.000 1.060 55 I HN -0.215 7.946 8.210 0.022 0.062 0.500 56 I N -3.345 117.089 120.570 -0.227 0.000 2.787 56 I HA 0.145 4.462 4.170 -0.181 -0.256 0.294 56 I C -2.755 173.166 176.117 -0.327 0.000 1.365 56 I CA -0.934 60.264 61.300 -0.170 0.000 1.029 56 I CB 3.609 41.628 38.000 0.032 0.000 1.313 56 I HN -0.965 7.006 8.210 -0.297 0.061 0.431 57 G N 4.338 112.961 108.800 -0.295 0.000 2.742 57 G HA2 0.847 4.723 3.960 -0.340 0.000 0.296 57 G HA3 0.847 4.534 3.960 -0.455 0.000 0.296 57 G C -3.052 171.803 174.900 -0.076 0.000 1.436 57 G CA 0.026 44.938 45.100 -0.312 0.000 0.928 57 G HN -0.267 7.912 8.290 -0.185 0.000 0.520 58 F N -2.260 117.609 119.950 -0.135 0.000 2.754 58 F HA 1.073 5.628 4.527 -0.155 -0.122 0.320 58 F C -3.047 172.684 175.800 -0.114 0.000 1.156 58 F CA -2.330 55.594 58.000 -0.128 0.000 0.950 58 F CB 3.540 42.481 39.000 -0.098 0.000 1.388 58 F HN 0.495 8.515 8.300 -0.466 0.000 0.485 59 S N -1.948 113.896 115.700 0.239 0.000 2.565 59 S HA 0.337 4.878 4.470 0.117 0.000 0.274 59 S C -1.064 173.654 174.600 0.198 0.000 1.144 59 S CA -0.599 57.689 58.200 0.147 0.000 0.849 59 S CB 3.274 66.495 63.200 0.034 0.000 1.103 59 S HN -0.039 8.437 8.310 0.278 0.000 0.455 60 T N 0.367 115.076 114.554 0.258 0.000 2.916 60 T HA -0.084 4.454 4.350 0.313 0.000 0.303 60 T C -0.271 174.514 174.700 0.142 0.000 1.025 60 T CA 0.123 62.411 62.100 0.313 0.000 1.142 60 T CB 0.687 69.841 68.868 0.476 0.000 0.947 60 T HN 0.216 8.608 8.240 0.252 0.000 0.544 61 S N 5.209 120.910 115.700 0.001 0.000 2.745 61 S HA 0.265 4.683 4.470 -0.088 0.000 0.292 61 S C 0.014 174.557 174.600 -0.095 0.000 1.133 61 S CA -1.465 56.629 58.200 -0.175 0.000 0.998 61 S CB 1.891 64.771 63.200 -0.534 0.000 1.087 61 S HN 0.391 8.567 8.310 -0.070 0.091 0.551 62 K N 0.694 120.992 120.400 -0.170 0.000 2.504 62 K HA -0.160 4.179 4.320 0.032 0.000 0.195 62 K C -0.416 176.222 176.600 0.063 0.000 1.036 62 K CA 2.204 58.473 56.287 -0.030 0.000 0.984 62 K CB -0.209 32.275 32.500 -0.027 0.000 0.788 62 K HN 0.405 8.504 8.250 -0.250 0.000 0.488 63 H N -4.930 114.003 119.070 -0.230 0.000 3.664 63 H HA 0.118 4.845 4.556 0.285 0.000 0.265 63 H C -2.198 172.879 175.328 -0.419 0.000 1.147 63 H CA 0.113 56.127 56.048 -0.057 0.000 1.142 63 H CB 1.097 30.906 29.762 0.077 0.000 1.870 63 H HN -0.122 7.753 8.280 -0.559 0.070 0.820 64 H N -5.171 113.418 119.070 -0.803 0.000 2.928 64 H HA 0.650 4.527 4.556 -1.263 -0.079 0.285 64 H C -3.057 171.508 175.328 -1.272 0.000 1.438 64 H CA -1.580 53.858 56.048 -1.016 0.000 1.176 64 H CB 2.600 32.112 29.762 -0.416 0.000 1.864 64 H HN -0.619 7.140 8.280 -0.869 0.000 0.567 65 L N -0.176 120.544 121.223 -0.838 0.000 2.439 65 L HA 0.378 4.477 4.340 -0.402 0.000 0.270 65 L C -1.942 174.730 176.870 -0.329 0.000 0.972 65 L CA -0.901 53.592 54.840 -0.579 0.000 0.836 65 L CB 3.362 45.028 42.059 -0.654 0.000 1.255 65 L HN -0.233 7.639 8.230 -0.597 0.000 0.404 66 S N 7.272 122.855 115.700 -0.195 0.000 2.404 66 S HA 0.561 5.078 4.470 -0.216 -0.177 0.309 66 S C -1.181 173.257 174.600 -0.270 0.000 1.076 66 S CA -0.690 57.398 58.200 -0.186 0.000 1.095 66 S CB 0.234 63.396 63.200 -0.063 0.000 0.972 66 S HN 0.110 8.352 8.310 -0.113 0.000 0.484 67 V N 5.437 124.980 119.914 -0.618 0.000 2.735 67 V HA 0.312 4.252 4.120 -0.299 0.000 0.310 67 V C -1.794 173.733 176.094 -0.946 0.000 1.061 67 V CA -1.172 60.679 62.300 -0.749 0.000 0.913 67 V CB 3.601 34.873 31.823 -0.917 0.000 1.005 67 V HN 0.464 8.154 8.190 -0.833 0.000 0.428 68 S N 3.346 118.796 115.700 -0.417 0.000 2.578 68 S HA 0.515 4.885 4.470 -0.165 0.000 0.285 68 S C -2.675 171.861 174.600 -0.106 0.000 1.126 68 S CA -2.771 55.301 58.200 -0.213 0.000 0.878 68 S CB 1.949 65.061 63.200 -0.146 0.000 1.091 68 S HN -0.127 8.050 8.310 -0.222 0.000 0.450 69 P HA 0.171 4.609 4.420 -0.113 -0.086 0.214 69 P C -0.143 177.101 177.300 -0.093 0.000 1.167 69 P CA 1.897 64.941 63.100 -0.095 0.000 0.882 69 P CB 0.890 32.529 31.700 -0.102 0.000 0.777 70 E N -4.006 116.180 120.200 -0.023 0.000 3.730 70 E HA 0.124 4.511 4.350 0.062 0.000 0.233 70 E C 0.612 177.246 176.600 0.056 0.000 1.281 70 E CA 1.079 57.502 56.400 0.039 0.000 1.519 70 E CB 2.261 31.997 29.700 0.060 0.000 2.292 70 E HN -0.073 8.285 8.360 -0.004 0.000 0.655 71 E N -1.900 118.340 120.200 0.066 0.000 2.717 71 E HA 0.132 4.525 4.350 0.073 0.000 0.204 71 E C 1.787 178.459 176.600 0.121 0.000 0.911 71 E CA 1.238 57.686 56.400 0.080 0.000 1.370 71 E CB 0.712 30.452 29.700 0.068 0.000 1.315 71 E HN 0.046 8.444 8.360 0.063 0.000 0.643 72 I N 2.049 122.708 120.570 0.148 0.000 2.264 72 I HA -0.381 3.914 4.170 0.208 0.000 0.248 72 I C 1.098 177.452 176.117 0.395 0.000 1.111 72 I CA 2.838 64.288 61.300 0.250 0.000 1.382 72 I CB -0.012 38.162 38.000 0.290 0.000 1.060 72 I HN 0.215 8.494 8.210 0.114 0.000 0.418 73 G N -1.938 107.026 108.800 0.273 0.000 2.499 73 G HA2 -0.323 3.657 3.960 0.033 0.000 0.221 73 G HA3 -0.323 3.681 3.960 0.073 0.000 0.221 73 G C 0.489 175.572 174.900 0.304 0.000 1.109 73 G CA 2.094 47.311 45.100 0.195 0.000 0.749 73 G HN 0.383 8.752 8.290 0.166 0.021 0.568 74 I N -4.502 116.217 120.570 0.248 0.000 4.082 74 I HA 0.219 4.526 4.170 0.229 0.000 0.337 74 I C -0.596 175.616 176.117 0.159 0.000 1.352 74 I CA -1.865 59.556 61.300 0.202 0.000 1.097 74 I CB -0.446 37.644 38.000 0.150 0.000 1.048 74 I HN -0.121 8.048 8.210 0.209 0.167 0.393 75 S N 1.281 117.084 115.700 0.172 0.000 2.346 75 S HA -0.052 4.468 4.470 0.084 0.000 0.204 75 S C 0.939 175.589 174.600 0.083 0.000 1.008 75 S CA 2.188 60.455 58.200 0.112 0.000 0.925 75 S CB 0.900 64.164 63.200 0.106 0.000 0.903 75 S HN -0.260 8.044 8.310 0.226 0.141 0.537 76 Q N -0.539 119.301 119.800 0.066 0.000 2.134 76 Q HA -0.029 4.263 4.340 -0.080 0.000 0.195 76 Q C 2.525 178.465 176.000 -0.100 0.000 0.958 76 Q CA 2.083 57.824 55.803 -0.104 0.000 0.840 76 Q CB 0.266 28.830 28.738 -0.291 0.000 0.918 76 Q HN -0.490 7.871 8.270 0.151 0.000 0.467 77 F N -0.018 119.932 119.950 0.001 0.000 2.546 77 F HA -0.175 4.320 4.527 -0.052 0.000 0.298 77 F C 1.307 177.078 175.800 -0.048 0.000 1.120 77 F CA 2.042 60.022 58.000 -0.032 0.000 1.456 77 F CB -0.951 38.034 39.000 -0.025 0.000 1.088 77 F HN -0.669 7.843 8.300 0.353 0.000 0.572 78 A N -0.617 122.300 122.820 0.161 0.000 2.070 78 A HA -0.381 3.987 4.320 0.080 0.000 0.220 78 A C 1.211 178.815 177.584 0.033 0.000 1.159 78 A CA 2.352 54.443 52.037 0.090 0.000 0.656 78 A CB -0.698 18.362 19.000 0.099 0.000 0.800 78 A HN 0.218 8.426 8.150 0.185 0.053 0.453 79 D N -1.259 119.147 120.400 0.011 0.000 2.123 79 D HA -0.251 4.381 4.640 -0.013 0.000 0.200 79 D C 1.306 177.588 176.300 -0.030 0.000 0.976 79 D CA 3.092 57.082 54.000 -0.017 0.000 0.831 79 D CB -0.104 40.676 40.800 -0.034 0.000 0.974 79 D HN -0.542 7.794 8.370 0.013 0.041 0.469 80 A N -0.371 122.429 122.820 -0.032 0.000 1.908 80 A HA -0.258 4.028 4.320 -0.057 0.000 0.218 80 A C 2.317 179.853 177.584 -0.080 0.000 1.181 80 A CA 2.930 54.935 52.037 -0.054 0.000 0.627 80 A CB -0.566 18.410 19.000 -0.041 0.000 0.818 80 A HN -0.171 7.966 8.150 -0.023 0.000 0.445 81 I N -2.147 118.378 120.570 -0.076 0.000 2.226 81 I HA -0.627 3.469 4.170 -0.122 0.000 0.245 81 I C 1.495 177.591 176.117 -0.036 0.000 1.100 81 I CA 4.017 65.266 61.300 -0.085 0.000 1.374 81 I CB -0.215 37.716 38.000 -0.116 0.000 1.057 81 I HN -0.209 7.976 8.210 -0.041 0.000 0.413 82 A N 0.120 122.923 122.820 -0.028 0.000 1.851 82 A HA -0.191 4.334 4.320 -0.024 -0.219 0.216 82 A C 2.947 180.491 177.584 -0.068 0.000 1.195 82 A CA 2.638 54.655 52.037 -0.034 0.000 0.622 82 A CB -0.501 18.485 19.000 -0.023 0.000 0.831 82 A HN -0.264 7.790 8.150 -0.022 0.083 0.444 83 Q N -1.418 118.345 119.800 -0.063 0.000 2.436 83 Q HA -0.217 4.082 4.340 -0.068 0.000 0.209 83 Q C 1.819 177.771 176.000 -0.081 0.000 0.965 83 Q CA 2.013 57.776 55.803 -0.067 0.000 0.910 83 Q CB -0.071 28.637 28.738 -0.050 0.000 0.980 83 Q HN -0.204 8.035 8.270 -0.052 0.000 0.491 84 A N -2.201 120.564 122.820 -0.091 0.000 2.014 84 A HA -0.072 4.237 4.320 -0.019 0.000 0.218 84 A C 0.331 177.744 177.584 -0.286 0.000 1.163 84 A CA 1.050 53.039 52.037 -0.080 0.000 0.652 84 A CB 0.465 19.471 19.000 0.009 0.000 0.808 84 A HN -0.160 7.781 8.150 -0.086 0.157 0.449 85 G N -3.902 104.668 108.800 -0.383 0.000 2.273 85 G HA2 -0.188 3.592 3.960 -0.300 0.000 0.162 85 G HA3 -0.188 3.393 3.960 -0.632 0.000 0.162 85 G C -0.760 173.762 174.900 -0.630 0.000 1.006 85 G CA -0.469 44.317 45.100 -0.524 0.000 0.704 85 G HN -0.464 7.536 8.290 -0.233 0.150 0.487 86 Y N -1.043 119.243 120.300 -0.023 0.000 2.567 86 Y HA 0.538 5.071 4.550 -0.029 0.000 0.333 86 Y C -1.059 174.822 175.900 -0.031 0.000 1.106 86 Y CA -2.259 55.823 58.100 -0.030 0.000 1.157 86 Y CB 1.838 40.278 38.460 -0.033 0.000 1.277 86 Y HN -0.588 7.544 8.280 -0.247 0.000 0.490 87 S N -0.131 115.654 115.700 0.141 0.000 2.707 87 S HA 0.209 4.706 4.470 0.046 0.000 0.276 87 S C -0.317 174.339 174.600 0.094 0.000 1.179 87 S CA -0.239 58.000 58.200 0.066 0.000 0.992 87 S CB 1.124 64.329 63.200 0.008 0.000 1.030 87 S HN 0.501 8.925 8.310 0.189 0.000 0.554 88 A N -0.200 122.663 122.820 0.071 0.000 2.539 88 A HA 0.219 4.611 4.320 0.119 0.000 0.272 88 A C -0.973 176.636 177.584 0.042 0.000 1.286 88 A CA -0.867 51.226 52.037 0.094 0.000 0.792 88 A CB 2.210 21.292 19.000 0.136 0.000 1.355 88 A HN 0.078 8.254 8.150 0.045 0.000 0.472 89 T N -3.381 111.199 114.554 0.043 0.000 2.768 89 T HA 0.414 4.777 4.350 0.022 0.000 0.268 89 T C 0.021 174.746 174.700 0.040 0.000 0.969 89 T CA -1.762 60.355 62.100 0.028 0.000 1.008 89 T CB 1.760 70.638 68.868 0.016 0.000 1.371 89 T HN 0.323 8.601 8.240 0.064 0.000 0.587 90 K N -2.356 118.063 120.400 0.032 0.000 2.211 90 K HA -0.127 4.220 4.320 0.046 0.000 0.203 90 K C 0.807 177.432 176.600 0.041 0.000 1.050 90 K CA 2.221 58.530 56.287 0.037 0.000 0.945 90 K CB 0.186 32.703 32.500 0.027 0.000 0.732 90 K HN 0.087 8.351 8.250 0.023 0.000 0.451 91 G N -5.175 103.642 108.800 0.028 0.000 2.944 91 G HA2 0.307 4.284 3.960 0.029 0.000 0.220 91 G HA3 0.307 4.271 3.960 0.008 0.000 0.220 91 G C -1.922 172.978 174.900 -0.000 0.000 1.100 91 G CA -0.233 44.878 45.100 0.018 0.000 0.780 91 G HN -0.452 7.819 8.290 0.021 0.032 0.539 92 L N -5.284 115.933 121.223 -0.011 0.000 2.720 92 L HA 0.463 4.749 4.340 -0.091 0.000 0.261 92 L C -2.835 174.020 176.870 -0.026 0.000 1.046 92 L CA -0.875 53.914 54.840 -0.085 0.000 0.886 92 L CB 2.047 44.011 42.059 -0.159 0.000 1.493 92 L HN -0.372 7.865 8.230 0.011 0.000 0.407 93 F N -4.136 115.795 119.950 -0.031 0.000 2.450 93 F HA 0.564 5.069 4.527 -0.036 0.000 0.328 93 F C -2.040 173.702 175.800 -0.096 0.000 1.068 93 F CA -2.341 55.629 58.000 -0.051 0.000 1.007 93 F CB 2.345 41.319 39.000 -0.044 0.000 1.251 93 F HN 0.819 8.615 8.300 -0.662 0.107 0.492 94 R N -2.860 117.744 120.500 0.174 0.000 2.538 94 R HA 0.508 4.958 4.340 -0.104 -0.172 0.292 94 R C -1.777 174.472 176.300 -0.084 0.000 1.008 94 R CA -1.070 55.008 56.100 -0.037 0.000 0.896 94 R CB 2.492 32.691 30.300 -0.169 0.000 1.187 94 R HN -0.135 8.286 8.270 0.251 0.000 0.440 95 I N 2.251 122.678 120.570 -0.238 0.000 2.437 95 I HA 0.379 4.199 4.170 -0.584 0.000 0.298 95 I C -2.231 173.719 176.117 -0.279 0.000 0.984 95 I CA -3.196 57.830 61.300 -0.456 0.000 1.214 95 I CB 2.489 40.107 38.000 -0.636 0.000 1.365 95 I HN -0.314 7.751 8.210 -0.242 0.000 0.469 96 P HA 0.331 4.876 4.420 -0.007 -0.129 0.282 96 P C 0.813 178.165 177.300 0.086 0.000 1.249 96 P CA -1.118 61.992 63.100 0.016 0.000 0.806 96 P CB 0.979 32.759 31.700 0.133 0.000 0.984 97 W N 2.321 123.674 121.300 0.089 0.000 2.350 97 W HA -0.485 4.184 4.660 0.014 0.000 0.289 97 W C 1.508 178.068 176.519 0.069 0.000 1.215 97 W CA 2.579 59.938 57.345 0.023 0.000 1.236 97 W CB -0.262 29.122 29.460 -0.128 0.000 1.130 97 W HN 0.479 8.603 8.180 0.083 0.105 0.541 98 N N -4.644 114.260 118.700 0.339 0.000 2.309 98 N HA -0.226 4.650 4.740 0.228 0.000 0.182 98 N C -0.361 175.260 175.510 0.186 0.000 1.018 98 N CA 0.992 54.186 53.050 0.240 0.000 0.876 98 N CB -0.336 38.280 38.487 0.214 0.000 0.972 98 N HN 0.035 8.589 8.380 0.339 0.029 0.434 99 D N 1.177 121.686 120.400 0.183 0.000 2.374 99 D HA 0.383 5.113 4.640 0.149 0.000 0.239 99 D C -2.119 174.245 176.300 0.107 0.000 0.991 99 D CA -2.340 51.761 54.000 0.168 0.000 0.960 99 D CB 2.429 43.386 40.800 0.262 0.000 1.284 99 D HN -0.428 7.911 8.370 0.193 0.147 0.512 100 P HA 0.083 4.531 4.420 0.048 0.000 0.278 100 P C -1.527 175.713 177.300 -0.101 0.000 1.238 100 P CA -0.697 62.424 63.100 0.034 0.000 0.794 100 P CB 1.240 32.966 31.700 0.044 0.000 0.955 101 V N 1.395 121.214 119.914 -0.158 0.000 2.479 101 V HA -0.137 3.732 4.120 -0.419 0.000 0.281 101 V C -0.099 175.831 176.094 -0.273 0.000 1.031 101 V CA 0.284 62.359 62.300 -0.375 0.000 1.038 101 V CB 0.530 31.955 31.823 -0.663 0.000 0.981 101 V HN -0.058 8.104 8.190 -0.047 0.000 0.478 102 H N 10.317 129.229 119.070 -0.264 0.000 3.392 102 H HA 0.003 4.553 4.556 -0.009 0.000 0.253 102 H C 0.296 175.501 175.328 -0.205 0.000 1.682 102 H CA -1.225 54.745 56.048 -0.130 0.000 1.535 102 H CB -1.665 28.059 29.762 -0.064 0.000 1.823 102 H HN 0.605 8.804 8.280 -0.134 0.000 0.576 103 Y N 4.451 124.687 120.300 -0.107 0.000 2.151 103 Y HA -0.549 3.729 4.550 -0.453 0.000 0.284 103 Y C 1.698 177.656 175.900 0.098 0.000 1.166 103 Y CA 4.075 61.995 58.100 -0.301 0.000 1.163 103 Y CB -0.252 37.798 38.460 -0.685 0.000 0.974 103 Y HN -0.336 7.979 8.280 0.113 0.033 0.511 104 E N -1.001 119.414 120.200 0.358 0.000 2.012 104 E HA -0.436 4.141 4.350 0.379 0.000 0.197 104 E C 1.636 178.363 176.600 0.210 0.000 1.007 104 E CA 3.268 59.869 56.400 0.336 0.000 0.816 104 E CB -0.486 29.414 29.700 0.333 0.000 0.762 104 E HN -0.063 8.506 8.360 0.371 0.013 0.451 105 L N -1.720 119.533 121.223 0.051 0.000 2.081 105 L HA -0.304 3.989 4.340 -0.078 0.000 0.212 105 L C 2.094 178.895 176.870 -0.114 0.000 1.080 105 L CA 2.576 57.333 54.840 -0.139 0.000 0.754 105 L CB 0.202 41.989 42.059 -0.452 0.000 0.893 105 L HN -0.779 7.524 8.230 0.121 0.000 0.433 106 L N -4.392 116.806 121.223 -0.043 0.000 2.240 106 L HA -0.159 4.129 4.340 -0.086 0.000 0.211 106 L C 1.226 178.202 176.870 0.176 0.000 1.106 106 L CA 2.930 57.796 54.840 0.042 0.000 0.793 106 L CB -0.495 41.667 42.059 0.172 0.000 0.927 106 L HN -0.609 7.600 8.230 -0.000 0.021 0.446 107 K N -0.183 120.463 120.400 0.410 0.000 2.057 107 K HA -0.422 4.107 4.320 0.349 0.000 0.207 107 K C 1.917 178.568 176.600 0.085 0.000 1.049 107 K CA 3.177 59.715 56.287 0.419 0.000 0.931 107 K CB -0.744 32.170 32.500 0.690 0.000 0.714 107 K HN 0.105 8.543 8.250 0.464 0.090 0.440 108 Q N -1.459 118.381 119.800 0.067 0.000 2.030 108 Q HA -0.336 4.071 4.340 0.112 0.000 0.204 108 Q C 2.765 178.707 176.000 -0.096 0.000 0.986 108 Q CA 3.359 59.188 55.803 0.044 0.000 0.843 108 Q CB -0.068 28.735 28.738 0.108 0.000 0.904 108 Q HN -0.410 7.930 8.270 0.117 0.000 0.420 109 M N -3.522 115.764 119.600 -0.523 0.000 2.175 109 M HA -0.253 3.750 4.480 -0.795 0.000 0.264 109 M C 2.027 178.143 176.300 -0.307 0.000 1.063 109 M CA 3.604 58.396 55.300 -0.847 0.000 1.119 109 M CB -0.098 31.609 32.600 -1.489 0.000 1.377 109 M HN -0.849 7.127 8.290 -0.524 0.000 0.415 110 I N 2.151 122.536 120.570 -0.309 0.000 2.233 110 I HA -0.353 3.650 4.170 -0.278 0.000 0.243 110 I C 1.525 177.414 176.117 -0.381 0.000 1.093 110 I CA 2.558 63.631 61.300 -0.378 0.000 1.380 110 I CB -0.083 37.594 38.000 -0.539 0.000 1.067 110 I HN -0.390 7.642 8.210 -0.297 0.000 0.413 111 E N 0.039 120.019 120.200 -0.367 0.000 2.077 111 E HA -0.420 3.791 4.350 -0.232 0.000 0.193 111 E C 2.512 179.104 176.600 -0.014 0.000 0.989 111 E CA 3.302 59.596 56.400 -0.175 0.000 0.800 111 E CB -0.248 29.436 29.700 -0.026 0.000 0.746 111 E HN 0.058 8.192 8.360 -0.377 0.000 0.452 112 F N 0.684 120.594 119.950 -0.066 0.000 2.075 112 F HA -0.362 4.187 4.527 0.037 0.000 0.297 112 F C 1.368 177.173 175.800 0.009 0.000 1.113 112 F CA 2.567 60.583 58.000 0.027 0.000 1.218 112 F CB 0.008 39.108 39.000 0.167 0.000 0.984 112 F HN 0.200 8.589 8.300 0.149 0.000 0.472 113 N N -0.475 118.042 118.700 -0.305 0.000 2.149 113 N HA -0.389 4.002 4.740 -0.581 0.000 0.188 113 N C 2.492 177.823 175.510 -0.298 0.000 1.019 113 N CA 3.259 56.088 53.050 -0.369 0.000 0.857 113 N CB 0.234 38.609 38.487 -0.187 0.000 0.997 113 N HN -0.206 8.000 8.380 -0.106 0.110 0.426 114 I N -0.726 119.713 120.570 -0.219 0.000 2.142 114 I HA -0.531 3.558 4.170 -0.135 0.000 0.240 114 I C 2.227 178.261 176.117 -0.139 0.000 1.078 114 I CA 3.656 64.863 61.300 -0.155 0.000 1.343 114 I CB 0.116 38.036 38.000 -0.133 0.000 1.046 114 I HN 0.121 8.202 8.210 -0.215 0.000 0.405 115 Q N -1.601 118.121 119.800 -0.130 0.000 2.297 115 Q HA -0.288 4.024 4.340 -0.047 0.000 0.204 115 Q C 2.369 178.294 176.000 -0.124 0.000 0.962 115 Q CA 2.498 58.258 55.803 -0.072 0.000 0.879 115 Q CB -0.368 28.386 28.738 0.027 0.000 0.947 115 Q HN -0.008 8.116 8.270 -0.127 0.071 0.462 116 D N -0.870 119.348 120.400 -0.304 0.000 2.289 116 D HA -0.061 4.467 4.640 -0.186 0.000 0.207 116 D C 0.770 176.956 176.300 -0.190 0.000 0.966 116 D CA 1.618 55.419 54.000 -0.332 0.000 0.868 116 D CB 0.065 40.407 40.800 -0.763 0.000 0.943 116 D HN -0.034 7.955 8.370 -0.407 0.136 0.514 117 K N -1.277 119.025 120.400 -0.163 0.000 2.500 117 K HA 0.137 4.407 4.320 -0.083 0.000 0.206 117 K C -0.471 176.093 176.600 -0.060 0.000 1.034 117 K CA -1.030 55.199 56.287 -0.097 0.000 1.179 117 K CB -0.262 32.182 32.500 -0.093 0.000 0.884 117 K HN -0.636 7.348 8.250 -0.190 0.153 0.493 118 E N 0.000 120.167 120.200 -0.054 0.000 2.725 118 E HA 0.000 4.335 4.350 -0.026 0.000 0.291 118 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 118 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 118 E HN 0.000 8.221 8.360 -0.069 0.098 0.440