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 2k21_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILSNTTAVT PFLTKLWQET VQQGGNMSGL ARRSPRSGDG KLEALYVLMV DATA SEQUENCE LGFFGFFTLG IMLSYIRSKK LEHSNDPFNV YIESDAWQEK DKAYVQARVL DATA SEQUENCE ESYKSCYVVE NHLAIEQPNT HLPETKPSP 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 M HA 0.000 4.470 4.480 -0.016 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 I N 3.452 123.948 120.570 -0.124 0.000 2.597 2 I HA -0.390 3.671 4.170 -0.182 0.000 0.262 2 I C -0.118 175.910 176.117 -0.148 0.000 1.194 2 I CA 2.744 63.934 61.300 -0.184 0.000 1.437 2 I CB 0.076 37.886 38.000 -0.316 0.000 1.096 2 I HN 0.506 8.659 8.210 -0.095 0.000 0.451 3 L N -4.042 117.117 121.223 -0.106 0.000 2.585 3 L HA 0.030 4.328 4.340 -0.069 0.000 0.226 3 L C 0.224 177.084 176.870 -0.016 0.000 1.113 3 L CA 0.579 55.382 54.840 -0.062 0.000 0.876 3 L CB 0.180 42.209 42.059 -0.050 0.000 1.072 3 L HN -0.369 7.728 8.230 -0.097 0.075 0.468 4 S N 0.437 116.131 115.700 -0.008 0.000 2.489 4 S HA -0.027 4.500 4.470 0.094 0.000 0.228 4 S C 1.361 175.999 174.600 0.063 0.000 0.995 4 S CA 3.061 61.301 58.200 0.065 0.000 0.934 4 S CB -0.225 63.056 63.200 0.135 0.000 0.771 4 S HN 0.017 8.118 8.310 -0.045 0.182 0.522 5 N N 0.450 119.130 118.700 -0.034 0.000 2.106 5 N HA -0.236 4.508 4.740 0.008 0.000 0.188 5 N C 1.577 177.107 175.510 0.033 0.000 1.029 5 N CA 3.461 56.498 53.050 -0.022 0.000 0.848 5 N CB -0.271 38.161 38.487 -0.092 0.000 1.007 5 N HN -0.344 7.984 8.380 -0.087 0.000 0.423 6 T N 1.485 116.046 114.554 0.012 0.000 2.857 6 T HA -0.151 4.211 4.350 0.020 0.000 0.266 6 T C 1.768 176.494 174.700 0.043 0.000 1.048 6 T CA 3.690 65.801 62.100 0.019 0.000 1.139 6 T CB 0.069 68.935 68.868 -0.003 0.000 0.874 6 T HN 0.082 8.316 8.240 -0.011 0.000 0.455 7 T N 0.748 115.335 114.554 0.054 0.000 2.995 7 T HA -0.069 4.321 4.350 0.066 0.000 0.269 7 T C 0.481 175.242 174.700 0.102 0.000 1.091 7 T CA 1.868 64.013 62.100 0.075 0.000 1.128 7 T CB -0.376 68.538 68.868 0.077 0.000 0.891 7 T HN -0.621 7.644 8.240 0.043 0.000 0.492 8 A N -0.360 122.533 122.820 0.123 0.000 1.968 8 A HA -0.118 4.283 4.320 0.136 0.000 0.217 8 A C 1.291 178.931 177.584 0.093 0.000 1.169 8 A CA 1.867 53.990 52.037 0.144 0.000 0.638 8 A CB -0.092 19.056 19.000 0.245 0.000 0.812 8 A HN -0.454 7.668 8.150 0.120 0.100 0.446 9 V N -3.258 116.704 119.914 0.079 0.000 2.591 9 V HA -0.141 4.003 4.120 0.041 0.000 0.249 9 V C 0.330 176.460 176.094 0.060 0.000 1.053 9 V CA 0.993 63.326 62.300 0.055 0.000 1.068 9 V CB -0.763 31.087 31.823 0.045 0.000 0.689 9 V HN -0.811 7.428 8.190 0.081 0.000 0.462 10 T N 3.875 118.475 114.554 0.077 0.000 2.500 10 T HA -0.162 4.239 4.350 0.084 0.000 0.241 10 T C -0.691 174.082 174.700 0.122 0.000 1.075 10 T CA 1.672 63.831 62.100 0.098 0.000 1.323 10 T CB -0.610 68.325 68.868 0.112 0.000 1.061 10 T HN -0.728 7.441 8.240 0.078 0.117 0.498 11 P HA -0.055 4.406 4.420 0.067 0.000 0.228 11 P C 0.315 177.686 177.300 0.118 0.000 1.151 11 P CA 1.448 64.605 63.100 0.095 0.000 0.770 11 P CB 0.135 31.881 31.700 0.076 0.000 0.786 12 F N -2.762 117.211 119.950 0.039 0.000 2.234 12 F HA -0.156 4.394 4.527 0.039 0.000 0.299 12 F C 1.058 176.895 175.800 0.062 0.000 1.087 12 F CA 2.284 60.310 58.000 0.043 0.000 1.340 12 F CB 0.321 39.342 39.000 0.035 0.000 1.031 12 F HN -0.463 7.957 8.300 0.299 0.059 0.500 13 L N -2.159 119.199 121.223 0.225 0.000 2.191 13 L HA -0.430 4.044 4.340 0.224 0.000 0.212 13 L C 1.231 178.203 176.870 0.170 0.000 1.103 13 L CA 2.618 57.576 54.840 0.196 0.000 0.769 13 L CB -0.427 41.738 42.059 0.178 0.000 0.908 13 L HN -0.478 7.895 8.230 0.238 0.000 0.438 14 T N 0.672 115.290 114.554 0.106 0.000 2.685 14 T HA -0.561 3.887 4.350 0.163 0.000 0.268 14 T C 1.628 176.374 174.700 0.077 0.000 1.034 14 T CA 5.318 67.480 62.100 0.102 0.000 1.149 14 T CB -0.487 68.403 68.868 0.037 0.000 0.860 14 T HN 0.193 8.456 8.240 0.086 0.029 0.449 15 K N 0.497 120.869 120.400 -0.046 0.000 2.007 15 K HA -0.251 4.020 4.320 -0.082 0.000 0.206 15 K C 2.132 178.699 176.600 -0.056 0.000 1.047 15 K CA 3.147 59.367 56.287 -0.112 0.000 0.937 15 K CB -0.218 32.100 32.500 -0.304 0.000 0.718 15 K HN -0.780 7.395 8.250 -0.098 0.015 0.438 16 L N -0.512 120.706 121.223 -0.008 0.000 2.046 16 L HA -0.296 4.046 4.340 0.004 0.000 0.208 16 L C 1.907 178.803 176.870 0.043 0.000 1.077 16 L CA 3.397 58.262 54.840 0.042 0.000 0.747 16 L CB -0.557 41.579 42.059 0.127 0.000 0.896 16 L HN -0.715 7.508 8.230 -0.012 0.000 0.432 17 W N -0.744 120.549 121.300 -0.011 0.000 2.358 17 W HA -0.547 4.106 4.660 -0.012 0.000 0.303 17 W C 1.496 177.996 176.519 -0.032 0.000 1.208 17 W CA 3.614 60.950 57.345 -0.015 0.000 1.274 17 W CB 0.014 29.473 29.460 -0.002 0.000 1.138 17 W HN 0.740 8.964 8.180 0.262 0.113 0.515 18 Q N -1.544 118.196 119.800 -0.099 0.000 2.079 18 Q HA -0.364 3.845 4.340 -0.217 0.000 0.200 18 Q C 2.004 177.891 176.000 -0.188 0.000 0.974 18 Q CA 3.469 59.185 55.803 -0.145 0.000 0.840 18 Q CB -0.630 28.094 28.738 -0.024 0.000 0.898 18 Q HN -0.047 8.189 8.270 0.067 0.074 0.430 19 E N -0.988 119.128 120.200 -0.140 0.000 2.077 19 E HA -0.264 4.018 4.350 -0.114 0.000 0.193 19 E C 2.348 178.849 176.600 -0.165 0.000 0.989 19 E CA 3.188 59.514 56.400 -0.124 0.000 0.800 19 E CB -0.500 29.152 29.700 -0.079 0.000 0.746 19 E HN 0.024 8.213 8.360 -0.105 0.108 0.452 20 T N 2.311 116.735 114.554 -0.216 0.000 2.821 20 T HA -0.278 4.035 4.350 -0.171 -0.065 0.267 20 T C 2.031 176.529 174.700 -0.337 0.000 1.046 20 T CA 4.697 66.647 62.100 -0.249 0.000 1.139 20 T CB -0.360 68.359 68.868 -0.249 0.000 0.871 20 T HN -0.131 7.980 8.240 -0.215 0.000 0.454 21 V N 0.401 120.028 119.914 -0.478 0.000 2.379 21 V HA -0.235 3.623 4.120 -0.435 0.000 0.243 21 V C 1.898 177.823 176.094 -0.282 0.000 1.035 21 V CA 3.257 65.280 62.300 -0.462 0.000 1.035 21 V CB -0.199 31.239 31.823 -0.642 0.000 0.673 21 V HN -0.395 7.452 8.190 -0.570 0.000 0.457 22 Q N -0.857 118.806 119.800 -0.228 0.000 2.049 22 Q HA -0.186 4.070 4.340 -0.140 0.000 0.198 22 Q C 1.955 177.879 176.000 -0.125 0.000 0.971 22 Q CA 2.400 58.112 55.803 -0.150 0.000 0.833 22 Q CB 0.173 28.839 28.738 -0.119 0.000 0.896 22 Q HN 0.041 8.159 8.270 -0.254 0.000 0.434 23 Q N -2.016 117.709 119.800 -0.125 0.000 2.212 23 Q HA -0.112 4.179 4.340 -0.082 0.000 0.199 23 Q C 1.124 177.064 176.000 -0.100 0.000 0.950 23 Q CA 0.810 56.554 55.803 -0.097 0.000 0.863 23 Q CB 1.107 29.794 28.738 -0.085 0.000 0.944 23 Q HN 0.226 8.308 8.270 -0.143 0.103 0.465 24 G N -3.382 105.341 108.800 -0.130 0.000 2.159 24 G HA2 -0.224 3.703 3.960 -0.154 0.000 0.227 24 G HA3 -0.224 3.674 3.960 -0.104 0.000 0.227 24 G C -0.156 174.678 174.900 -0.111 0.000 0.986 24 G CA -0.338 44.687 45.100 -0.126 0.000 0.651 24 G HN -0.597 7.599 8.290 -0.157 0.000 0.523 25 G N 0.233 108.970 108.800 -0.106 0.000 2.424 25 G HA2 -0.439 3.480 3.960 -0.069 0.000 0.294 25 G HA3 -0.439 3.474 3.960 -0.078 0.000 0.294 25 G C 0.408 175.273 174.900 -0.057 0.000 0.939 25 G CA 0.799 45.853 45.100 -0.077 0.000 1.143 25 G HN -0.035 8.183 8.290 -0.120 0.000 0.507 26 N N -0.663 118.005 118.700 -0.054 0.000 2.521 26 N HA -0.215 4.499 4.740 -0.042 0.000 0.188 26 N C 1.319 176.809 175.510 -0.033 0.000 1.146 26 N CA 1.087 54.111 53.050 -0.043 0.000 0.893 26 N CB -0.162 38.299 38.487 -0.044 0.000 0.975 26 N HN 0.260 8.604 8.380 -0.060 0.000 0.451 27 M N -0.946 118.635 119.600 -0.032 0.000 2.108 27 M HA -0.269 4.197 4.480 -0.023 0.000 0.261 27 M C 1.961 178.248 176.300 -0.021 0.000 1.066 27 M CA 2.450 57.736 55.300 -0.024 0.000 1.107 27 M CB -0.454 32.133 32.600 -0.021 0.000 1.356 27 M HN -0.254 7.947 8.290 -0.036 0.068 0.406 28 S N -2.212 113.475 115.700 -0.021 0.000 2.368 28 S HA -0.194 4.267 4.470 -0.015 0.000 0.225 28 S C 1.246 175.836 174.600 -0.017 0.000 1.030 28 S CA 1.795 59.984 58.200 -0.017 0.000 0.999 28 S CB 0.575 63.765 63.200 -0.016 0.000 0.844 28 S HN -0.387 7.908 8.310 -0.025 0.000 0.459 29 G N -0.606 108.181 108.800 -0.021 0.000 2.336 29 G HA2 -0.345 3.677 3.960 -0.022 0.000 0.233 29 G HA3 -0.345 3.605 3.960 -0.017 0.000 0.233 29 G C 0.995 175.884 174.900 -0.019 0.000 1.053 29 G CA 0.724 45.812 45.100 -0.020 0.000 0.625 29 G HN 0.279 8.474 8.290 -0.025 0.081 0.511 30 L N 1.173 122.387 121.223 -0.016 0.000 2.551 30 L HA -0.034 4.298 4.340 -0.012 0.000 0.228 30 L C 0.765 177.624 176.870 -0.019 0.000 1.153 30 L CA 1.133 55.965 54.840 -0.014 0.000 0.851 30 L CB -1.310 40.745 42.059 -0.007 0.000 0.959 30 L HN 0.091 8.200 8.230 -0.015 0.113 0.451 31 A N -2.573 120.232 122.820 -0.026 0.000 2.119 31 A HA -0.140 4.159 4.320 -0.035 0.000 0.216 31 A C 1.069 178.631 177.584 -0.037 0.000 1.152 31 A CA 1.376 53.392 52.037 -0.036 0.000 0.708 31 A CB -0.559 18.412 19.000 -0.048 0.000 0.805 31 A HN -0.055 8.031 8.150 -0.026 0.048 0.460 32 R N -1.500 118.981 120.500 -0.031 0.000 2.280 32 R HA -0.175 4.145 4.340 -0.034 0.000 0.207 32 R C 0.147 176.432 176.300 -0.025 0.000 1.043 32 R CA 0.372 56.455 56.100 -0.029 0.000 1.006 32 R CB -0.195 30.091 30.300 -0.025 0.000 0.885 32 R HN -0.718 7.488 8.270 -0.027 0.048 0.467 33 R N 0.576 121.063 120.500 -0.022 0.000 2.644 33 R HA -0.244 4.087 4.340 -0.015 0.000 0.265 33 R C -0.102 176.186 176.300 -0.020 0.000 0.985 33 R CA 0.694 56.783 56.100 -0.018 0.000 1.097 33 R CB 0.418 30.709 30.300 -0.015 0.000 0.931 33 R HN -0.665 7.544 8.270 -0.022 0.047 0.419 34 S N 2.961 118.652 115.700 -0.016 0.000 2.559 34 S HA -0.050 4.409 4.470 -0.018 0.000 0.282 34 S C -0.100 174.489 174.600 -0.018 0.000 1.336 34 S CA -0.531 57.660 58.200 -0.016 0.000 1.037 34 S CB 0.378 63.571 63.200 -0.011 0.000 0.853 34 S HN 0.239 8.541 8.310 -0.013 0.000 0.523 35 P HA 0.019 4.423 4.420 -0.027 0.000 0.244 35 P C -1.164 176.129 177.300 -0.013 0.000 1.211 35 P CA 0.336 63.423 63.100 -0.021 0.000 0.760 35 P CB 0.357 32.043 31.700 -0.023 0.000 0.961 36 R N 0.525 121.020 120.500 -0.009 0.000 2.404 36 R HA -0.035 4.304 4.340 -0.002 0.000 0.315 36 R C -0.674 175.624 176.300 -0.004 0.000 1.032 36 R CA 0.573 56.671 56.100 -0.004 0.000 0.992 36 R CB 0.244 30.542 30.300 -0.003 0.000 0.959 36 R HN -0.472 7.701 8.270 -0.010 0.091 0.428 37 S N 5.821 121.521 115.700 -0.001 0.000 2.446 37 S HA 0.076 4.546 4.470 -0.000 0.000 0.230 37 S C -0.487 174.115 174.600 0.003 0.000 1.051 37 S CA -0.539 57.661 58.200 -0.000 0.000 1.113 37 S CB 0.499 63.697 63.200 -0.003 0.000 1.184 37 S HN 0.100 8.411 8.310 0.001 0.000 0.435 38 G N 8.945 117.747 108.800 0.003 0.000 2.609 38 G HA2 -0.339 3.623 3.960 0.003 0.000 0.288 38 G HA3 -0.339 3.623 3.960 0.003 0.000 0.288 38 G C -0.780 174.123 174.900 0.005 0.000 1.211 38 G CA 1.000 46.102 45.100 0.003 0.000 0.963 38 G HN 0.099 8.391 8.290 0.003 0.000 0.541 39 D N 3.960 124.364 120.400 0.006 0.000 2.469 39 D HA 0.172 4.815 4.640 0.006 0.000 0.240 39 D C 0.006 176.312 176.300 0.009 0.000 1.087 39 D CA -0.177 53.827 54.000 0.007 0.000 0.876 39 D CB 1.335 42.139 40.800 0.006 0.000 1.160 39 D HN 0.121 8.495 8.370 0.006 0.000 0.497 40 G N -1.386 107.421 108.800 0.011 0.000 2.400 40 G HA2 -0.174 3.796 3.960 0.017 0.000 0.199 40 G HA3 -0.174 3.797 3.960 0.018 0.000 0.199 40 G C -0.543 174.371 174.900 0.023 0.000 1.383 40 G CA 0.279 45.389 45.100 0.017 0.000 1.117 40 G HN -0.691 7.605 8.290 0.010 0.000 0.621 41 K N 3.748 124.165 120.400 0.030 0.000 2.166 41 K HA -0.101 4.237 4.320 0.031 0.000 0.201 41 K C 1.265 177.913 176.600 0.079 0.000 1.052 41 K CA 1.559 57.870 56.287 0.040 0.000 0.969 41 K CB 0.353 32.871 32.500 0.031 0.000 0.761 41 K HN 0.418 8.684 8.250 0.027 0.000 0.459 42 L N -4.556 116.727 121.223 0.101 0.000 2.217 42 L HA -0.074 4.471 4.340 0.340 0.000 0.211 42 L C 1.659 178.608 176.870 0.132 0.000 1.107 42 L CA 2.123 57.076 54.840 0.188 0.000 0.783 42 L CB -0.713 41.427 42.059 0.135 0.000 0.919 42 L HN -0.217 8.055 8.230 0.069 0.000 0.442 43 E N 0.031 120.271 120.200 0.067 0.000 2.216 43 E HA -0.226 4.146 4.350 0.037 0.000 0.192 43 E C 0.043 176.652 176.600 0.015 0.000 0.988 43 E CA 1.710 58.132 56.400 0.036 0.000 0.834 43 E CB -0.414 29.302 29.700 0.026 0.000 0.772 43 E HN -0.191 8.170 8.360 0.059 0.034 0.479 44 A N -2.339 120.491 122.820 0.017 0.000 2.327 44 A HA 0.024 4.343 4.320 -0.002 0.000 0.228 44 A C -0.672 176.898 177.584 -0.024 0.000 1.275 44 A CA -0.478 51.560 52.037 0.002 0.000 0.875 44 A CB -0.608 18.399 19.000 0.012 0.000 0.925 44 A HN -0.147 7.902 8.150 0.032 0.120 0.493 45 L N -2.851 118.336 121.223 -0.061 0.000 2.826 45 L HA -0.394 3.761 4.340 -0.308 0.000 0.520 45 L C 0.611 177.363 176.870 -0.198 0.000 1.002 45 L CA -0.025 54.692 54.840 -0.205 0.000 1.275 45 L CB -0.758 41.187 42.059 -0.190 0.000 1.319 45 L HN -0.745 7.354 8.230 -0.029 0.113 0.648 46 Y N -0.131 120.180 120.300 0.018 0.000 2.439 46 Y HA -0.250 4.299 4.550 -0.001 0.000 0.292 46 Y C 1.217 177.136 175.900 0.032 0.000 1.130 46 Y CA 2.002 60.113 58.100 0.018 0.000 1.254 46 Y CB -0.271 38.208 38.460 0.032 0.000 1.000 46 Y HN 0.579 8.426 8.280 -0.721 0.000 0.554 47 V N 0.870 120.598 119.914 -0.310 0.000 2.273 47 V HA -0.380 3.750 4.120 0.016 0.000 0.242 47 V C 1.921 177.988 176.094 -0.045 0.000 1.035 47 V CA 2.791 65.024 62.300 -0.112 0.000 1.013 47 V CB 0.048 31.775 31.823 -0.161 0.000 0.652 47 V HN -0.660 7.060 8.190 -0.730 0.031 0.452 48 L N -1.052 120.125 121.223 -0.077 0.000 2.081 48 L HA -0.347 3.992 4.340 -0.001 0.000 0.212 48 L C 1.498 178.391 176.870 0.038 0.000 1.080 48 L CA 3.074 57.905 54.840 -0.016 0.000 0.754 48 L CB -0.250 41.789 42.059 -0.033 0.000 0.893 48 L HN -0.290 7.850 8.230 -0.149 0.000 0.433 49 M N -2.004 117.616 119.600 0.033 0.000 2.117 49 M HA -0.331 4.209 4.480 0.100 0.000 0.262 49 M C 2.225 178.624 176.300 0.164 0.000 1.065 49 M CA 2.408 57.756 55.300 0.081 0.000 1.114 49 M CB -1.201 31.419 32.600 0.035 0.000 1.361 49 M HN -0.817 7.455 8.290 -0.010 0.012 0.408 50 V N 0.085 120.082 119.914 0.138 0.000 2.282 50 V HA -0.513 3.818 4.120 0.353 0.000 0.249 50 V C 1.784 178.085 176.094 0.345 0.000 1.057 50 V CA 4.829 67.281 62.300 0.253 0.000 1.032 50 V CB -0.656 31.252 31.823 0.141 0.000 0.645 50 V HN -0.504 7.654 8.190 0.075 0.077 0.447 51 L N -0.859 120.492 121.223 0.212 0.000 2.017 51 L HA -0.303 4.173 4.340 0.226 0.000 0.208 51 L C 2.063 179.083 176.870 0.250 0.000 1.073 51 L CA 3.320 58.283 54.840 0.205 0.000 0.745 51 L CB -0.779 41.345 42.059 0.108 0.000 0.894 51 L HN -0.536 7.779 8.230 0.141 0.000 0.432 52 G N -2.695 106.237 108.800 0.219 0.000 2.403 52 G HA2 -0.341 3.727 3.960 0.180 0.000 0.216 52 G HA3 -0.341 3.727 3.960 0.181 0.000 0.216 52 G C 1.027 176.096 174.900 0.281 0.000 1.154 52 G CA 1.718 46.945 45.100 0.211 0.000 0.784 52 G HN -0.647 7.756 8.290 0.190 0.000 0.538 53 F N 4.099 124.156 119.950 0.178 0.000 2.134 53 F HA -0.405 4.255 4.527 0.223 0.000 0.299 53 F C 0.528 176.488 175.800 0.267 0.000 1.097 53 F CA 3.098 61.224 58.000 0.211 0.000 1.264 53 F CB 0.440 39.530 39.000 0.150 0.000 1.001 53 F HN 0.394 8.835 8.300 0.410 0.106 0.479 54 F N 0.192 120.258 119.950 0.193 0.000 2.171 54 F HA -0.361 4.216 4.527 0.083 0.000 0.300 54 F C 1.615 177.420 175.800 0.008 0.000 1.090 54 F CA 3.864 61.926 58.000 0.103 0.000 1.293 54 F CB 0.054 39.150 39.000 0.161 0.000 1.013 54 F HN 0.939 9.450 8.300 0.524 0.103 0.486 55 G N -2.775 106.038 108.800 0.021 0.000 2.422 55 G HA2 -0.376 3.514 3.960 -0.115 0.000 0.218 55 G HA3 -0.376 3.619 3.960 0.059 0.000 0.218 55 G C 0.936 175.753 174.900 -0.137 0.000 1.140 55 G CA 1.804 46.873 45.100 -0.051 0.000 0.775 55 G HN -0.409 8.001 8.290 0.201 0.000 0.545 56 F N 2.779 122.626 119.950 -0.171 0.000 2.149 56 F HA -0.141 4.296 4.527 -0.149 0.000 0.294 56 F C 0.925 176.534 175.800 -0.319 0.000 1.095 56 F CA 2.107 59.990 58.000 -0.195 0.000 1.276 56 F CB 1.100 40.023 39.000 -0.129 0.000 1.023 56 F HN -0.747 7.535 8.300 0.104 0.081 0.480 57 F N 0.570 120.152 119.950 -0.613 0.000 2.234 57 F HA -0.323 3.858 4.527 -0.575 0.000 0.299 57 F C 1.514 176.946 175.800 -0.613 0.000 1.087 57 F CA 2.911 60.482 58.000 -0.714 0.000 1.340 57 F CB 0.395 38.692 39.000 -1.172 0.000 1.031 57 F HN 0.765 8.742 8.300 -0.351 0.113 0.500 58 T N 0.919 114.916 114.554 -0.929 0.000 2.881 58 T HA -0.330 3.441 4.350 -0.965 0.000 0.270 58 T C 1.107 175.437 174.700 -0.616 0.000 1.068 58 T CA 4.467 66.051 62.100 -0.859 0.000 1.131 58 T CB -0.204 68.189 68.868 -0.792 0.000 0.871 58 T HN 0.456 8.115 8.240 -0.798 0.103 0.479 59 L N -1.806 119.069 121.223 -0.581 0.000 2.470 59 L HA 0.236 4.346 4.340 -0.383 0.000 0.219 59 L C 1.143 177.694 176.870 -0.531 0.000 1.071 59 L CA 0.836 55.387 54.840 -0.482 0.000 0.850 59 L CB 0.728 42.531 42.059 -0.427 0.000 1.040 59 L HN -0.837 7.005 8.230 -0.619 0.016 0.475 60 G N -0.034 108.356 108.800 -0.683 0.000 2.450 60 G HA2 -0.383 3.245 3.960 -0.552 0.000 0.220 60 G HA3 -0.383 3.291 3.960 -0.476 0.000 0.220 60 G C 0.989 175.686 174.900 -0.338 0.000 1.130 60 G CA 2.591 47.372 45.100 -0.533 0.000 0.760 60 G HN 0.263 7.896 8.290 -0.768 0.196 0.557 61 I N -2.145 118.161 120.570 -0.440 0.000 2.202 61 I HA -0.363 3.687 4.170 -0.199 0.000 0.242 61 I C 1.414 177.433 176.117 -0.164 0.000 1.091 61 I CA 3.418 64.535 61.300 -0.306 0.000 1.368 61 I CB -0.159 37.575 38.000 -0.443 0.000 1.058 61 I HN -0.613 7.202 8.210 -0.645 0.007 0.410 62 M N 0.856 120.344 119.600 -0.186 0.000 2.175 62 M HA -0.316 4.178 4.480 0.024 0.000 0.264 62 M C 1.946 178.209 176.300 -0.063 0.000 1.063 62 M CA 3.660 58.916 55.300 -0.074 0.000 1.119 62 M CB -0.007 32.527 32.600 -0.109 0.000 1.377 62 M HN -0.688 7.437 8.290 -0.275 0.000 0.415 63 L N -2.539 118.600 121.223 -0.139 0.000 2.217 63 L HA -0.340 3.936 4.340 -0.107 0.000 0.211 63 L C 2.454 179.275 176.870 -0.082 0.000 1.107 63 L CA 2.853 57.618 54.840 -0.124 0.000 0.783 63 L CB -0.794 41.161 42.059 -0.173 0.000 0.919 63 L HN 0.274 8.380 8.230 -0.207 0.000 0.442 64 S N 0.108 115.769 115.700 -0.065 0.000 2.368 64 S HA -0.301 4.160 4.470 -0.014 0.000 0.224 64 S C 1.860 176.464 174.600 0.007 0.000 1.029 64 S CA 3.821 62.011 58.200 -0.016 0.000 0.988 64 S CB 0.008 63.209 63.200 0.003 0.000 0.838 64 S HN -0.256 7.878 8.310 -0.098 0.117 0.462 65 Y N 2.670 122.924 120.300 -0.077 0.000 2.200 65 Y HA -0.247 4.269 4.550 -0.055 0.000 0.290 65 Y C 1.716 177.579 175.900 -0.061 0.000 1.137 65 Y CA 2.741 60.801 58.100 -0.067 0.000 1.163 65 Y CB -0.261 38.153 38.460 -0.077 0.000 0.988 65 Y HN -0.499 7.835 8.280 0.090 0.000 0.518 66 I N -0.804 119.590 120.570 -0.294 0.000 2.091 66 I HA -0.665 3.220 4.170 -0.475 0.000 0.239 66 I C 2.068 178.039 176.117 -0.243 0.000 1.061 66 I CA 4.359 65.469 61.300 -0.318 0.000 1.317 66 I CB -0.282 37.619 38.000 -0.165 0.000 1.031 66 I HN 0.248 8.386 8.210 -0.119 0.000 0.401 67 R N -2.396 118.017 120.500 -0.146 0.000 2.148 67 R HA -0.249 4.037 4.340 -0.089 0.000 0.227 67 R C 2.884 179.129 176.300 -0.092 0.000 1.103 67 R CA 2.331 58.374 56.100 -0.094 0.000 0.983 67 R CB -0.728 29.543 30.300 -0.049 0.000 0.874 67 R HN -0.747 7.450 8.270 -0.121 0.000 0.451 68 S N -0.386 115.249 115.700 -0.108 0.000 2.387 68 S HA -0.218 4.220 4.470 -0.053 0.000 0.226 68 S C 0.725 175.236 174.600 -0.148 0.000 1.026 68 S CA 2.863 61.011 58.200 -0.086 0.000 0.972 68 S CB -0.242 62.948 63.200 -0.017 0.000 0.814 68 S HN 0.171 8.307 8.310 -0.117 0.103 0.477 69 K N 0.004 120.238 120.400 -0.277 0.000 2.365 69 K HA -0.164 4.160 4.320 -0.234 -0.145 0.199 69 K C 2.002 178.483 176.600 -0.197 0.000 1.045 69 K CA 1.674 57.783 56.287 -0.297 0.000 0.962 69 K CB -0.109 32.071 32.500 -0.532 0.000 0.759 69 K HN -0.209 7.734 8.250 -0.369 0.085 0.469 70 K N -4.575 115.732 120.400 -0.154 0.000 2.262 70 K HA -0.080 4.198 4.320 -0.070 0.000 0.200 70 K C 0.020 176.588 176.600 -0.054 0.000 1.049 70 K CA 1.901 58.137 56.287 -0.086 0.000 0.979 70 K CB 0.884 33.340 32.500 -0.073 0.000 0.773 70 K HN -0.498 7.619 8.250 -0.172 0.030 0.474 71 L N -2.075 119.109 121.223 -0.065 0.000 3.168 71 L HA 0.246 4.582 4.340 -0.006 0.000 0.277 71 L C -0.341 176.496 176.870 -0.054 0.000 1.245 71 L CA -1.278 53.542 54.840 -0.032 0.000 1.035 71 L CB 0.576 42.626 42.059 -0.015 0.000 1.399 71 L HN -0.634 7.445 8.230 -0.087 0.099 0.580 72 E N 0.329 120.449 120.200 -0.132 0.000 2.110 72 E HA -0.334 3.948 4.350 -0.114 0.000 0.193 72 E C 0.014 176.497 176.600 -0.195 0.000 0.988 72 E CA 2.274 58.555 56.400 -0.198 0.000 0.804 72 E CB -0.324 29.185 29.700 -0.319 0.000 0.745 72 E HN -0.432 7.836 8.360 -0.152 0.000 0.458 73 H N 0.294 119.360 119.070 -0.006 0.000 3.014 73 H HA 0.160 4.713 4.556 -0.005 0.000 0.266 73 H C -0.876 174.449 175.328 -0.005 0.000 1.455 73 H CA -0.786 55.258 56.048 -0.006 0.000 1.402 73 H CB -1.503 28.253 29.762 -0.010 0.000 1.626 73 H HN -0.029 8.133 8.280 -0.157 0.025 0.520 74 S N 4.936 120.686 115.700 0.083 0.000 2.457 74 S HA 0.150 4.650 4.470 0.051 0.000 0.216 74 S C -0.499 174.126 174.600 0.042 0.000 1.392 74 S CA -0.423 57.808 58.200 0.052 0.000 1.102 74 S CB 0.471 63.692 63.200 0.035 0.000 1.114 74 S HN -0.221 8.134 8.310 0.075 0.000 0.484 75 N N 2.955 121.675 118.700 0.035 0.000 2.807 75 N HA 0.042 4.785 4.740 0.005 0.000 0.259 75 N C -1.582 173.917 175.510 -0.019 0.000 1.149 75 N CA -0.382 52.672 53.050 0.006 0.000 1.042 75 N CB -0.016 38.469 38.487 -0.003 0.000 1.367 75 N HN 0.205 8.611 8.380 0.042 0.000 0.516 76 D N 3.182 123.567 120.400 -0.026 0.000 2.252 76 D HA 0.398 4.984 4.640 -0.090 0.000 0.245 76 D C -1.012 175.184 176.300 -0.172 0.000 1.009 76 D CA -2.698 51.260 54.000 -0.069 0.000 0.870 76 D CB 2.369 43.191 40.800 0.036 0.000 1.251 76 D HN -0.291 8.073 8.370 -0.010 0.000 0.460 77 P HA -0.063 4.223 4.420 -0.223 0.000 0.228 77 P C 0.058 177.147 177.300 -0.352 0.000 1.151 77 P CA 1.603 64.437 63.100 -0.443 0.000 0.770 77 P CB 0.175 31.482 31.700 -0.655 0.000 0.786 78 F N -4.315 115.535 119.950 -0.166 0.000 2.437 78 F HA 0.076 4.248 4.527 -0.592 0.000 0.288 78 F C 1.354 176.955 175.800 -0.331 0.000 1.085 78 F CA 1.459 59.210 58.000 -0.416 0.000 1.430 78 F CB -0.533 38.216 39.000 -0.418 0.000 1.120 78 F HN -0.461 7.540 8.300 -0.390 0.065 0.556 79 N N -0.363 118.332 118.700 -0.007 0.000 2.424 79 N HA 0.030 4.872 4.740 -0.052 -0.133 0.178 79 N C 1.319 176.812 175.510 -0.028 0.000 1.060 79 N CA 1.789 54.823 53.050 -0.026 0.000 0.901 79 N CB 0.383 38.871 38.487 0.002 0.000 0.979 79 N HN -0.642 7.755 8.380 0.029 0.000 0.451 80 V N -0.414 119.486 119.914 -0.023 0.000 2.346 80 V HA -0.295 3.808 4.120 -0.027 0.000 0.244 80 V C 1.437 177.513 176.094 -0.031 0.000 1.037 80 V CA 3.787 66.076 62.300 -0.018 0.000 1.029 80 V CB 0.108 31.927 31.823 -0.006 0.000 0.663 80 V HN -0.187 7.985 8.190 -0.031 0.000 0.454 81 Y N -1.803 118.442 120.300 -0.091 0.000 2.420 81 Y HA -0.160 4.361 4.550 -0.048 0.000 0.292 81 Y C 0.132 175.995 175.900 -0.062 0.000 1.119 81 Y CA 1.662 59.720 58.100 -0.070 0.000 1.229 81 Y CB 1.074 39.490 38.460 -0.072 0.000 1.026 81 Y HN -0.400 7.941 8.280 0.103 0.000 0.554 82 I N -1.933 118.629 120.570 -0.013 0.000 2.689 82 I HA 0.264 4.426 4.170 -0.014 0.000 0.299 82 I C -1.717 174.370 176.117 -0.051 0.000 1.059 82 I CA -2.378 58.901 61.300 -0.034 0.000 1.055 82 I CB 3.603 41.569 38.000 -0.056 0.000 1.243 82 I HN -0.720 7.477 8.210 -0.022 0.000 0.425 83 E N 2.435 122.615 120.200 -0.034 0.000 2.199 83 E HA 0.420 4.747 4.350 -0.038 0.000 0.269 83 E C 0.855 177.430 176.600 -0.041 0.000 0.899 83 E CA -1.340 55.043 56.400 -0.029 0.000 0.772 83 E CB 2.290 31.985 29.700 -0.008 0.000 1.155 83 E HN 0.100 8.450 8.360 -0.016 0.000 0.408 84 S N 3.787 119.446 115.700 -0.069 0.000 2.447 84 S HA -0.200 4.086 4.470 -0.306 0.000 0.233 84 S C 0.334 174.978 174.600 0.074 0.000 1.006 84 S CA 2.217 60.344 58.200 -0.122 0.000 0.957 84 S CB 0.044 63.166 63.200 -0.131 0.000 0.773 84 S HN 0.529 8.806 8.310 -0.055 0.000 0.507 85 D N 1.791 122.241 120.400 0.084 0.000 2.183 85 D HA -0.107 4.629 4.640 0.160 0.000 0.203 85 D C 0.768 177.156 176.300 0.147 0.000 0.969 85 D CA 1.189 55.263 54.000 0.123 0.000 0.842 85 D CB -0.400 40.443 40.800 0.071 0.000 0.957 85 D HN 0.023 8.381 8.370 0.040 0.036 0.484 86 A N -1.620 121.275 122.820 0.125 0.000 1.855 86 A HA -0.126 4.262 4.320 0.112 0.000 0.213 86 A C 0.102 177.827 177.584 0.235 0.000 1.195 86 A CA 1.040 53.156 52.037 0.132 0.000 0.610 86 A CB 0.430 19.478 19.000 0.080 0.000 0.837 86 A HN -0.503 7.698 8.150 0.086 0.000 0.444 87 W N -2.324 119.002 121.300 0.043 0.000 3.118 87 W HA -0.330 4.368 4.660 0.063 0.000 0.444 87 W C -0.872 175.675 176.519 0.047 0.000 1.843 87 W CA 0.718 58.093 57.345 0.050 0.000 0.467 87 W CB -2.206 27.278 29.460 0.041 0.000 2.860 87 W HN -0.512 7.772 8.180 0.173 0.000 0.433 88 Q N 5.647 125.611 119.800 0.274 0.000 2.164 88 Q HA 0.082 4.532 4.340 0.183 0.000 0.165 88 Q C -0.201 175.912 176.000 0.188 0.000 0.570 88 Q CA -0.094 55.825 55.803 0.192 0.000 0.759 88 Q CB 0.379 29.197 28.738 0.132 0.000 1.059 88 Q HN 0.128 8.512 8.270 0.190 0.000 0.464 89 E N 1.050 121.336 120.200 0.144 0.000 2.376 89 E HA 0.056 4.463 4.350 0.095 0.000 0.254 89 E C -0.544 176.123 176.600 0.111 0.000 1.213 89 E CA 0.064 56.526 56.400 0.103 0.000 0.945 89 E CB 0.714 30.456 29.700 0.070 0.000 1.057 89 E HN -0.209 8.234 8.360 0.137 0.000 0.479 90 K N -0.796 119.642 120.400 0.062 0.000 2.505 90 K HA -0.122 4.301 4.320 0.172 0.000 0.192 90 K C -0.897 175.689 176.600 -0.023 0.000 1.025 90 K CA 0.119 56.448 56.287 0.070 0.000 1.086 90 K CB -0.187 32.338 32.500 0.042 0.000 0.840 90 K HN 0.208 8.473 8.250 0.025 0.000 0.514 91 D N -2.998 117.340 120.400 -0.103 0.000 2.911 91 D HA -0.280 4.113 4.640 -0.411 0.000 0.227 91 D C 0.333 176.371 176.300 -0.437 0.000 1.164 91 D CA 1.225 55.067 54.000 -0.263 0.000 0.782 91 D CB -0.842 39.933 40.800 -0.042 0.000 1.094 91 D HN -0.078 8.162 8.370 -0.079 0.083 0.425 92 K N -0.984 119.210 120.400 -0.342 0.000 2.211 92 K HA -0.304 3.911 4.320 -0.176 0.000 0.203 92 K C 1.165 177.579 176.600 -0.310 0.000 1.050 92 K CA 2.746 58.889 56.287 -0.240 0.000 0.945 92 K CB 0.018 32.432 32.500 -0.144 0.000 0.732 92 K HN 0.107 8.171 8.250 -0.280 0.018 0.451 93 A N -2.118 120.400 122.820 -0.504 0.000 1.929 93 A HA -0.043 4.127 4.320 -0.250 0.000 0.216 93 A C 2.143 179.466 177.584 -0.435 0.000 1.176 93 A CA 2.629 54.406 52.037 -0.435 0.000 0.628 93 A CB -0.785 17.957 19.000 -0.430 0.000 0.816 93 A HN 0.191 7.917 8.150 -0.655 0.030 0.444 94 Y N -2.990 117.134 120.300 -0.293 0.000 2.269 94 Y HA -0.119 3.875 4.550 -0.928 0.000 0.294 94 Y C 2.117 177.798 175.900 -0.365 0.000 1.120 94 Y CA 0.588 58.344 58.100 -0.573 0.000 1.159 94 Y CB -0.674 37.443 38.460 -0.572 0.000 1.024 94 Y HN -0.470 7.050 8.280 -1.267 0.000 0.532 95 V N 0.362 120.157 119.914 -0.199 0.000 2.490 95 V HA -0.609 3.464 4.120 -0.077 0.000 0.250 95 V C 1.641 177.678 176.094 -0.095 0.000 1.061 95 V CA 4.411 66.643 62.300 -0.112 0.000 1.064 95 V CB -0.359 31.411 31.823 -0.088 0.000 0.670 95 V HN 0.646 8.553 8.190 -0.278 0.115 0.461 96 Q N -0.142 119.584 119.800 -0.124 0.000 2.083 96 Q HA -0.301 4.001 4.340 -0.063 0.000 0.198 96 Q C 2.214 178.176 176.000 -0.062 0.000 0.969 96 Q CA 3.748 59.501 55.803 -0.085 0.000 0.838 96 Q CB -0.313 28.369 28.738 -0.092 0.000 0.900 96 Q HN -0.299 7.867 8.270 -0.172 0.000 0.436 97 A N -0.700 122.066 122.820 -0.091 0.000 1.929 97 A HA -0.150 4.164 4.320 -0.010 0.000 0.216 97 A C 2.364 179.932 177.584 -0.026 0.000 1.176 97 A CA 2.588 54.596 52.037 -0.050 0.000 0.628 97 A CB -0.831 18.131 19.000 -0.064 0.000 0.816 97 A HN -0.554 7.510 8.150 -0.142 0.000 0.444 98 R N -1.536 118.924 120.500 -0.067 0.000 2.090 98 R HA -0.202 4.149 4.340 0.019 0.000 0.228 98 R C 2.251 178.568 176.300 0.028 0.000 1.110 98 R CA 2.115 58.207 56.100 -0.014 0.000 0.973 98 R CB -0.208 30.070 30.300 -0.036 0.000 0.869 98 R HN 0.308 8.397 8.270 -0.128 0.104 0.440 99 V N 1.476 121.401 119.914 0.019 0.000 2.231 99 V HA -0.461 3.708 4.120 0.082 0.000 0.250 99 V C 2.062 178.228 176.094 0.121 0.000 1.058 99 V CA 4.522 66.858 62.300 0.060 0.000 1.022 99 V CB -0.219 31.613 31.823 0.015 0.000 0.640 99 V HN 0.801 8.879 8.190 -0.016 0.103 0.445 100 L N -2.113 119.161 121.223 0.086 0.000 2.083 100 L HA -0.366 4.071 4.340 0.163 0.000 0.209 100 L C 1.757 178.712 176.870 0.142 0.000 1.083 100 L CA 3.687 58.600 54.840 0.121 0.000 0.752 100 L CB -0.376 41.723 42.059 0.066 0.000 0.899 100 L HN -0.688 7.569 8.230 0.045 0.000 0.433 101 E N -2.329 117.930 120.200 0.098 0.000 2.086 101 E HA -0.210 4.186 4.350 0.077 0.000 0.190 101 E C 2.397 179.044 176.600 0.078 0.000 0.975 101 E CA 3.005 59.454 56.400 0.082 0.000 0.813 101 E CB -0.048 29.695 29.700 0.073 0.000 0.768 101 E HN -0.488 7.919 8.360 0.079 0.000 0.457 102 S N 0.957 116.708 115.700 0.085 0.000 2.402 102 S HA -0.319 4.188 4.470 0.061 0.000 0.229 102 S C 1.928 176.579 174.600 0.084 0.000 1.021 102 S CA 3.200 61.447 58.200 0.078 0.000 0.974 102 S CB 0.358 63.602 63.200 0.074 0.000 0.800 102 S HN 0.739 8.972 8.310 0.083 0.127 0.484 103 Y N 3.215 123.543 120.300 0.046 0.000 2.224 103 Y HA -0.280 4.304 4.550 0.056 0.000 0.289 103 Y C 1.431 177.382 175.900 0.085 0.000 1.146 103 Y CA 2.656 60.790 58.100 0.057 0.000 1.182 103 Y CB 0.094 38.580 38.460 0.043 0.000 0.983 103 Y HN 0.578 8.879 8.280 0.217 0.110 0.524 104 K N -2.365 117.962 120.400 -0.122 0.000 2.167 104 K HA -0.149 4.021 4.320 -0.250 0.000 0.203 104 K C 1.652 178.225 176.600 -0.044 0.000 1.052 104 K CA 1.988 58.200 56.287 -0.124 0.000 0.956 104 K CB 0.136 32.632 32.500 -0.007 0.000 0.735 104 K HN -0.620 7.665 8.250 0.058 0.000 0.451 105 S N -2.233 113.464 115.700 -0.004 0.000 2.501 105 S HA -0.040 4.456 4.470 0.044 0.000 0.220 105 S C 1.436 176.053 174.600 0.028 0.000 0.997 105 S CA 1.922 60.140 58.200 0.030 0.000 0.919 105 S CB 0.676 63.900 63.200 0.040 0.000 0.778 105 S HN -0.524 7.724 8.310 0.009 0.068 0.523 106 C N 1.017 120.314 119.300 -0.006 0.000 2.511 106 C HA -0.182 4.282 4.460 0.007 0.000 0.277 106 C C 1.159 176.113 174.990 -0.060 0.000 1.451 106 C CA 3.014 62.021 59.018 -0.018 0.000 1.735 106 C CB -1.018 26.715 27.740 -0.011 0.000 1.704 106 C HN 0.361 8.496 8.230 -0.035 0.074 0.571 107 Y N 0.527 120.754 120.300 -0.121 0.000 2.242 107 Y HA -0.205 4.278 4.550 -0.112 0.000 0.291 107 Y C 0.110 175.982 175.900 -0.047 0.000 1.137 107 Y CA 1.982 60.019 58.100 -0.105 0.000 1.181 107 Y CB 0.532 38.914 38.460 -0.130 0.000 0.989 107 Y HN 0.029 8.258 8.280 0.048 0.080 0.527 108 V N -5.406 114.523 119.914 0.026 0.000 2.881 108 V HA 0.344 4.445 4.120 -0.031 0.000 0.316 108 V C -1.591 174.521 176.094 0.031 0.000 1.070 108 V CA -1.888 60.426 62.300 0.023 0.000 0.976 108 V CB 3.195 35.070 31.823 0.087 0.000 1.038 108 V HN -0.713 7.525 8.190 0.080 0.000 0.446 109 V N 2.023 121.970 119.914 0.055 0.000 2.864 109 V HA 0.297 4.456 4.120 0.065 0.000 0.314 109 V C 0.034 176.201 176.094 0.123 0.000 1.073 109 V CA -1.496 60.850 62.300 0.077 0.000 0.956 109 V CB 2.403 34.267 31.823 0.068 0.000 1.023 109 V HN -0.183 8.045 8.190 0.063 0.000 0.435 110 E N 1.979 122.243 120.200 0.107 0.000 2.072 110 E HA -0.177 4.237 4.350 0.107 0.000 0.191 110 E C -0.197 176.483 176.600 0.133 0.000 0.985 110 E CA 1.604 58.067 56.400 0.105 0.000 0.801 110 E CB 0.192 29.933 29.700 0.069 0.000 0.750 110 E HN 0.470 8.884 8.360 0.090 0.000 0.452 111 N N 0.252 119.043 118.700 0.152 0.000 2.399 111 N HA 0.072 4.967 4.740 0.258 0.000 0.280 111 N C -1.502 174.082 175.510 0.123 0.000 1.008 111 N CA -0.820 52.353 53.050 0.205 0.000 0.894 111 N CB 0.869 39.505 38.487 0.248 0.000 1.273 111 N HN -0.347 8.112 8.380 0.131 0.000 0.486 112 H N 0.434 119.556 119.070 0.086 0.000 2.975 112 H HA -0.083 4.478 4.556 0.008 0.000 0.303 112 H C -0.377 174.829 175.328 -0.205 0.000 1.023 112 H CA -0.118 55.899 56.048 -0.051 0.000 1.473 112 H CB 0.058 29.787 29.762 -0.057 0.000 1.498 112 H HN 0.043 8.458 8.280 0.224 0.000 0.549 113 L N 3.928 125.060 121.223 -0.151 0.000 2.426 113 L HA -0.046 4.253 4.340 -0.068 0.000 0.271 113 L C 1.316 178.143 176.870 -0.071 0.000 1.169 113 L CA 0.062 54.858 54.840 -0.073 0.000 0.836 113 L CB -0.520 41.577 42.059 0.063 0.000 1.112 113 L HN 0.529 8.746 8.230 -0.022 0.000 0.465 114 A N 4.398 127.218 122.820 -0.000 0.000 2.014 114 A HA -0.137 4.189 4.320 0.010 0.000 0.218 114 A C 0.196 177.825 177.584 0.076 0.000 1.163 114 A CA 2.369 54.441 52.037 0.058 0.000 0.652 114 A CB -0.004 19.122 19.000 0.208 0.000 0.808 114 A HN 0.405 8.628 8.150 0.122 0.000 0.449 115 I N -4.674 115.933 120.570 0.061 0.000 3.059 115 I HA -0.112 4.071 4.170 0.022 0.000 0.270 115 I C -0.674 175.453 176.117 0.018 0.000 1.238 115 I CA 0.257 61.569 61.300 0.020 0.000 1.478 115 I CB -0.312 37.673 38.000 -0.025 0.000 1.097 115 I HN -0.422 7.793 8.210 0.081 0.044 0.455 116 E N -1.038 119.176 120.200 0.024 0.000 2.232 116 E HA 0.160 4.514 4.350 0.006 0.000 0.265 116 E C -1.448 175.165 176.600 0.021 0.000 1.001 116 E CA -1.738 54.671 56.400 0.015 0.000 0.870 116 E CB 2.058 31.765 29.700 0.012 0.000 1.175 116 E HN -0.863 7.333 8.360 0.032 0.184 0.407 117 Q N 1.152 120.954 119.800 0.004 0.000 2.421 117 Q HA 0.024 4.363 4.340 -0.002 0.000 0.255 117 Q C -1.446 174.550 176.000 -0.006 0.000 1.013 117 Q CA -1.169 54.630 55.803 -0.006 0.000 0.895 117 Q CB -0.203 28.524 28.738 -0.020 0.000 1.271 117 Q HN 0.159 8.425 8.270 -0.006 0.000 0.460 118 P HA 0.026 4.416 4.420 -0.050 0.000 0.276 118 P C -1.215 176.026 177.300 -0.099 0.000 1.235 118 P CA -0.390 62.656 63.100 -0.091 0.000 0.772 118 P CB 0.638 32.231 31.700 -0.178 0.000 0.871 119 N N 2.381 121.009 118.700 -0.121 0.000 2.417 119 N HA 0.138 4.795 4.740 -0.138 0.000 0.300 119 N C -0.854 174.392 175.510 -0.440 0.000 1.102 119 N CA -0.633 52.306 53.050 -0.185 0.000 0.886 119 N CB 1.933 40.352 38.487 -0.113 0.000 1.203 119 N HN 0.222 8.564 8.380 -0.063 0.000 0.496 120 T N 2.247 116.607 114.554 -0.325 0.000 2.761 120 T HA -0.175 3.907 4.350 -0.446 0.000 0.287 120 T C -0.340 174.139 174.700 -0.369 0.000 0.931 120 T CA -0.011 61.877 62.100 -0.354 0.000 1.164 120 T CB 0.330 69.118 68.868 -0.134 0.000 0.876 120 T HN 0.172 8.299 8.240 -0.187 0.000 0.534 121 H N 6.717 125.803 119.070 0.026 0.000 2.668 121 H HA 0.161 4.742 4.556 0.042 0.000 0.303 121 H C 0.174 175.519 175.328 0.029 0.000 1.074 121 H CA -0.726 55.343 56.048 0.036 0.000 1.406 121 H CB 0.021 29.809 29.762 0.044 0.000 1.442 121 H HN 0.208 7.958 8.280 -0.882 0.000 0.482 122 L N 3.750 125.034 121.223 0.100 0.000 2.360 122 L HA 0.448 4.823 4.340 0.058 0.000 0.271 122 L C -1.302 175.609 176.870 0.068 0.000 1.057 122 L CA -3.018 51.861 54.840 0.065 0.000 0.803 122 L CB -0.576 41.507 42.059 0.040 0.000 1.207 122 L HN -0.040 8.253 8.230 0.106 0.000 0.445 123 P HA 0.037 4.483 4.420 0.043 0.000 0.271 123 P C -1.358 175.963 177.300 0.034 0.000 1.226 123 P CA -0.144 62.980 63.100 0.039 0.000 0.765 123 P CB 0.403 32.120 31.700 0.028 0.000 0.835 124 E N 2.776 122.996 120.200 0.034 0.000 2.214 124 E HA 0.162 4.528 4.350 0.027 0.000 0.274 124 E C -0.847 175.765 176.600 0.021 0.000 0.977 124 E CA -0.497 55.920 56.400 0.029 0.000 0.827 124 E CB 1.012 30.732 29.700 0.034 0.000 1.130 124 E HN 0.234 8.616 8.360 0.035 0.000 0.394 125 T N 2.224 116.789 114.554 0.018 0.000 2.940 125 T HA 0.190 4.547 4.350 0.012 0.000 0.288 125 T C -0.683 174.026 174.700 0.015 0.000 1.033 125 T CA -0.758 61.350 62.100 0.014 0.000 1.033 125 T CB 0.936 69.811 68.868 0.012 0.000 1.079 125 T HN -0.157 8.095 8.240 0.020 0.000 0.496 126 K N 3.313 123.720 120.400 0.012 0.000 2.382 126 K HA 0.162 4.491 4.320 0.015 0.000 0.275 126 K C -1.536 175.071 176.600 0.013 0.000 1.009 126 K CA -1.207 55.087 56.287 0.013 0.000 0.970 126 K CB -0.111 32.395 32.500 0.010 0.000 0.934 126 K HN 0.072 8.328 8.250 0.010 0.000 0.479 127 P HA 0.039 4.468 4.420 0.015 0.000 0.267 127 P C -0.508 176.798 177.300 0.009 0.000 1.209 127 P CA 0.088 63.197 63.100 0.014 0.000 0.763 127 P CB 0.451 32.162 31.700 0.019 0.000 0.816 128 S N 3.502 119.206 115.700 0.007 0.000 2.586 128 S HA 0.320 4.791 4.470 0.002 0.000 0.274 128 S C -1.056 173.545 174.600 0.002 0.000 1.281 128 S CA -1.042 57.160 58.200 0.003 0.000 1.035 128 S CB 0.370 63.572 63.200 0.003 0.000 0.962 128 S HN 0.128 8.443 8.310 0.009 0.000 0.512 129 P HA 0.000 4.418 4.420 -0.004 0.000 0.216 129 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 129 P CB 0.000 31.695 31.700 -0.008 0.000 0.726