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 3ct6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTYGIVIVSH SPEIASGLKK LIREVAKNIS LTAIGGLENG EIGTSFDRVM DATA SEQUENCE NAIEENEADN LLTFFDLGSA RMNLDLVSEM TDKELTIFNV PLIEGAYTAS DATA SEQUENCE ALLEAGATFE AIKEQLEKML IEKRSHHH 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 4.366 4.480 -0.190 0.000 0.227 1 M C 0.000 176.115 176.300 -0.308 0.000 1.140 1 M CA 0.000 55.170 55.300 -0.217 0.000 0.988 1 M CB 0.000 32.426 32.600 -0.290 0.000 1.302 2 T N 1.405 115.767 114.554 -0.321 0.000 2.875 2 T HA 0.214 4.486 4.350 -0.131 0.000 0.284 2 T C -1.269 173.191 174.700 -0.399 0.000 0.995 2 T CA -0.438 61.518 62.100 -0.240 0.000 1.060 2 T CB 0.955 69.755 68.868 -0.113 0.000 0.967 2 T HN 0.084 8.153 8.240 -0.286 0.000 0.476 3 Y N 1.913 122.213 120.300 -0.001 0.000 2.468 3 Y HA 0.706 5.495 4.550 -0.007 -0.243 0.342 3 Y C -0.466 175.456 175.900 0.038 0.000 1.021 3 Y CA -1.548 56.562 58.100 0.015 0.000 1.079 3 Y CB 3.806 42.297 38.460 0.051 0.000 1.226 3 Y HN 0.188 8.543 8.280 0.125 0.000 0.460 4 G N -0.807 108.126 108.800 0.221 0.000 2.725 4 G HA2 0.528 4.644 3.960 0.149 0.000 0.288 4 G HA3 0.528 4.563 3.960 0.116 -0.006 0.288 4 G C -2.738 172.284 174.900 0.204 0.000 1.399 4 G CA -1.014 44.183 45.100 0.162 0.000 0.859 4 G HN 0.339 8.775 8.290 0.242 0.000 0.479 5 I N -1.105 119.574 120.570 0.182 0.000 2.433 5 I HA 0.798 5.360 4.170 0.345 -0.185 0.292 5 I C -1.564 174.679 176.117 0.210 0.000 1.001 5 I CA -2.706 58.745 61.300 0.251 0.000 1.119 5 I CB 2.238 40.355 38.000 0.194 0.000 1.289 5 I HN 0.341 8.635 8.210 0.141 0.000 0.438 6 V N 6.671 126.745 119.914 0.266 0.000 2.540 6 V HA 0.624 5.036 4.120 0.152 -0.201 0.302 6 V C -1.398 174.865 176.094 0.282 0.000 1.035 6 V CA -1.929 60.491 62.300 0.199 0.000 0.873 6 V CB 2.530 34.426 31.823 0.123 0.000 0.992 6 V HN 0.499 8.892 8.190 0.339 0.000 0.428 7 I N 7.113 127.807 120.570 0.206 0.000 2.404 7 I HA 0.250 4.728 4.170 0.300 -0.127 0.293 7 I C -1.590 174.620 176.117 0.155 0.000 0.992 7 I CA -0.856 60.572 61.300 0.212 0.000 1.149 7 I CB 2.585 40.671 38.000 0.143 0.000 1.315 7 I HN 0.365 8.667 8.210 0.153 0.000 0.446 8 V N 7.564 127.590 119.914 0.186 0.000 2.487 8 V HA 0.780 5.137 4.120 0.085 -0.186 0.298 8 V C -1.391 174.802 176.094 0.165 0.000 1.028 8 V CA -1.911 60.470 62.300 0.135 0.000 0.860 8 V CB 2.027 33.920 31.823 0.116 0.000 0.991 8 V HN 0.353 8.693 8.190 0.249 0.000 0.427 9 S N 5.012 120.773 115.700 0.103 0.000 2.599 9 S HA 0.454 5.311 4.470 0.211 -0.260 0.287 9 S C 0.333 174.969 174.600 0.060 0.000 1.105 9 S CA -2.568 55.712 58.200 0.133 0.000 0.899 9 S CB 2.421 65.684 63.200 0.106 0.000 1.100 9 S HN 0.160 8.508 8.310 0.064 0.000 0.482 10 H N 2.814 121.886 119.070 0.003 0.000 2.524 10 H HA 0.113 4.816 4.556 -0.072 -0.190 0.282 10 H C -0.023 175.257 175.328 -0.079 0.000 1.016 10 H CA 2.763 58.767 56.048 -0.073 0.000 1.270 10 H CB 0.659 30.329 29.762 -0.153 0.000 1.394 10 H HN 0.208 9.183 8.280 0.391 -0.461 0.568 11 S N -3.103 112.636 115.700 0.066 0.000 2.478 11 S HA 0.440 4.921 4.470 0.019 0.000 0.312 11 S C -1.435 173.180 174.600 0.025 0.000 1.094 11 S CA -4.298 53.922 58.200 0.032 0.000 1.081 11 S CB 1.017 64.237 63.200 0.033 0.000 1.007 11 S HN -0.750 7.551 8.310 0.088 0.062 0.475 12 P HA -0.145 4.360 4.420 0.014 -0.077 0.217 12 P C 1.220 178.531 177.300 0.017 0.000 1.150 12 P CA 2.003 65.112 63.100 0.014 0.000 0.832 12 P CB 0.470 32.175 31.700 0.010 0.000 0.787 13 E N -1.867 118.343 120.200 0.017 0.000 2.106 13 E HA -0.244 4.115 4.350 0.014 0.000 0.192 13 E C 2.554 179.165 176.600 0.018 0.000 0.984 13 E CA 2.730 59.139 56.400 0.016 0.000 0.806 13 E CB -0.405 29.303 29.700 0.013 0.000 0.750 13 E HN -0.481 7.872 8.360 0.016 0.017 0.458 14 I N -0.019 120.564 120.570 0.022 0.000 2.179 14 I HA -0.509 3.672 4.170 0.018 0.000 0.242 14 I C 1.550 177.686 176.117 0.030 0.000 1.088 14 I CA 3.565 64.880 61.300 0.025 0.000 1.357 14 I CB -0.221 37.799 38.000 0.033 0.000 1.051 14 I HN -0.754 7.470 8.210 0.024 0.000 0.409 15 A N -1.149 121.693 122.820 0.036 0.000 1.883 15 A HA -0.407 3.941 4.320 0.048 0.000 0.217 15 A C 1.867 179.470 177.584 0.032 0.000 1.186 15 A CA 3.241 55.302 52.037 0.040 0.000 0.624 15 A CB -0.890 18.133 19.000 0.039 0.000 0.822 15 A HN -0.344 7.828 8.150 0.036 0.000 0.444 16 S N -1.693 114.022 115.700 0.024 0.000 2.356 16 S HA -0.292 4.190 4.470 0.021 0.000 0.223 16 S C 2.428 177.040 174.600 0.020 0.000 1.032 16 S CA 3.244 61.456 58.200 0.020 0.000 1.005 16 S CB -0.317 62.893 63.200 0.016 0.000 0.867 16 S HN -0.259 8.065 8.310 0.023 0.000 0.449 17 G N 0.360 109.171 108.800 0.018 0.000 2.408 17 G HA2 -0.216 3.753 3.960 0.015 0.000 0.217 17 G HA3 -0.216 3.751 3.960 0.011 0.000 0.217 17 G C 0.927 175.839 174.900 0.021 0.000 1.150 17 G CA 1.881 46.990 45.100 0.016 0.000 0.776 17 G HN -0.179 8.122 8.290 0.018 0.000 0.542 18 L N 1.617 122.854 121.223 0.025 0.000 2.056 18 L HA -0.229 4.132 4.340 0.035 0.000 0.207 18 L C 1.201 178.097 176.870 0.043 0.000 1.078 18 L CA 2.369 57.230 54.840 0.034 0.000 0.749 18 L CB -0.352 41.725 42.059 0.031 0.000 0.901 18 L HN -0.171 8.073 8.230 0.024 0.000 0.433 19 K N -1.143 119.277 120.400 0.035 0.000 2.063 19 K HA -0.502 3.835 4.320 0.029 0.000 0.208 19 K C 2.135 178.753 176.600 0.029 0.000 1.048 19 K CA 3.995 60.300 56.287 0.030 0.000 0.928 19 K CB -0.231 32.285 32.500 0.027 0.000 0.713 19 K HN -0.275 7.995 8.250 0.033 0.000 0.442 20 K N -1.322 119.096 120.400 0.029 0.000 2.057 20 K HA -0.312 4.022 4.320 0.023 0.000 0.206 20 K C 2.570 179.195 176.600 0.042 0.000 1.050 20 K CA 3.011 59.314 56.287 0.027 0.000 0.935 20 K CB -0.122 32.391 32.500 0.021 0.000 0.715 20 K HN -0.683 7.583 8.250 0.027 0.000 0.439 21 L N -0.140 121.118 121.223 0.059 0.000 2.012 21 L HA -0.324 4.066 4.340 0.085 0.000 0.210 21 L C 1.550 178.524 176.870 0.174 0.000 1.073 21 L CA 2.957 57.859 54.840 0.103 0.000 0.748 21 L CB -0.261 41.850 42.059 0.086 0.000 0.891 21 L HN -0.436 7.824 8.230 0.050 0.000 0.431 22 I N -2.537 118.109 120.570 0.128 0.000 2.226 22 I HA -0.551 3.593 4.170 -0.043 0.000 0.245 22 I C 2.467 178.564 176.117 -0.034 0.000 1.100 22 I CA 3.664 64.970 61.300 0.010 0.000 1.374 22 I CB -0.272 37.707 38.000 -0.036 0.000 1.057 22 I HN -0.340 7.935 8.210 0.108 0.000 0.413 23 R N -0.928 119.572 120.500 -0.001 0.000 2.159 23 R HA -0.277 4.215 4.340 -0.023 -0.166 0.237 23 R C 2.243 178.541 176.300 -0.004 0.000 1.131 23 R CA 1.434 57.529 56.100 -0.008 0.000 0.982 23 R CB -1.022 29.280 30.300 0.003 0.000 0.868 23 R HN -0.226 8.053 8.270 0.014 0.000 0.453 24 E N -2.526 117.685 120.200 0.017 0.000 2.268 24 E HA -0.175 4.183 4.350 0.014 0.000 0.195 24 E C 2.176 178.781 176.600 0.008 0.000 0.995 24 E CA 2.616 59.029 56.400 0.022 0.000 0.836 24 E CB 0.107 29.834 29.700 0.045 0.000 0.763 24 E HN -0.567 7.780 8.360 0.033 0.032 0.491 25 V N -7.651 112.249 119.914 -0.024 0.000 3.432 25 V HA 0.305 4.406 4.120 -0.032 0.000 0.298 25 V C -0.749 175.289 176.094 -0.093 0.000 1.464 25 V CA -0.596 61.668 62.300 -0.060 0.000 1.046 25 V CB 1.018 32.787 31.823 -0.090 0.000 0.887 25 V HN -0.446 7.692 8.190 -0.033 0.032 0.441 26 A N 0.738 123.505 122.820 -0.088 0.000 3.127 26 A HA 0.261 4.730 4.320 -0.074 -0.193 0.319 26 A C -1.173 176.384 177.584 -0.045 0.000 1.104 26 A CA -0.279 51.709 52.037 -0.082 0.000 0.802 26 A CB -0.073 18.852 19.000 -0.125 0.000 1.193 26 A HN -0.412 7.580 8.150 -0.073 0.114 0.479 27 K N 1.675 122.058 120.400 -0.029 0.000 2.305 27 K HA -0.095 4.217 4.320 -0.014 0.000 0.199 27 K C 0.528 177.122 176.600 -0.009 0.000 1.047 27 K CA 1.685 57.963 56.287 -0.015 0.000 0.976 27 K CB 0.073 32.567 32.500 -0.010 0.000 0.765 27 K HN -0.096 8.227 8.250 -0.030 -0.092 0.474 28 N N -2.542 116.152 118.700 -0.010 0.000 2.388 28 N HA 0.025 4.766 4.740 0.001 0.000 0.176 28 N C -0.075 175.439 175.510 0.006 0.000 1.062 28 N CA 0.680 53.729 53.050 -0.001 0.000 0.895 28 N CB 1.694 40.181 38.487 -0.000 0.000 1.018 28 N HN -0.649 8.090 8.380 -0.016 -0.368 0.456 29 I N -4.161 116.412 120.570 0.004 0.000 2.938 29 I HA 0.028 4.215 4.170 0.029 0.000 0.285 29 I C -0.459 175.674 176.117 0.026 0.000 1.182 29 I CA 0.018 61.330 61.300 0.019 0.000 1.388 29 I CB 0.552 38.561 38.000 0.014 0.000 1.390 29 I HN -0.867 7.465 8.210 -0.007 -0.126 0.600 30 S N 2.593 118.318 115.700 0.041 0.000 2.405 30 S HA 0.031 4.519 4.470 0.030 0.000 0.291 30 S C -1.526 173.105 174.600 0.052 0.000 1.137 30 S CA -0.409 57.816 58.200 0.041 0.000 1.061 30 S CB -0.118 63.108 63.200 0.043 0.000 1.001 30 S HN 0.557 8.898 8.310 0.052 0.000 0.507 31 L N 8.747 129.995 121.223 0.041 0.000 2.438 31 L HA 0.870 5.463 4.340 0.067 -0.213 0.270 31 L C -1.932 174.963 176.870 0.043 0.000 0.972 31 L CA -1.019 53.850 54.840 0.049 0.000 0.831 31 L CB 4.296 46.373 42.059 0.031 0.000 1.273 31 L HN 0.129 8.378 8.230 0.032 0.000 0.405 32 T N 0.927 115.514 114.554 0.055 0.000 2.906 32 T HA 0.399 4.770 4.350 0.034 0.000 0.295 32 T C -2.191 172.543 174.700 0.056 0.000 1.061 32 T CA -2.768 59.358 62.100 0.044 0.000 1.000 32 T CB 2.934 71.821 68.868 0.032 0.000 1.103 32 T HN 0.411 8.694 8.240 0.072 0.000 0.486 33 A N 1.475 124.321 122.820 0.043 0.000 2.520 33 A HA 0.763 5.326 4.320 0.065 -0.204 0.298 33 A C -2.040 175.563 177.584 0.031 0.000 1.051 33 A CA -0.892 51.174 52.037 0.049 0.000 0.690 33 A CB 3.218 22.246 19.000 0.046 0.000 1.281 33 A HN 0.160 8.330 8.150 0.032 0.000 0.402 34 I N 0.896 121.485 120.570 0.032 0.000 2.752 34 I HA 0.277 4.453 4.170 0.011 0.000 0.295 34 I C -2.498 173.628 176.117 0.014 0.000 1.219 34 I CA -1.256 60.052 61.300 0.013 0.000 1.030 34 I CB 4.613 42.610 38.000 -0.005 0.000 1.259 34 I HN 0.417 8.654 8.210 0.045 0.000 0.423 35 G N 3.800 112.603 108.800 0.005 0.000 2.667 35 G HA2 0.565 4.771 3.960 -0.004 0.000 0.298 35 G HA3 0.565 4.650 3.960 0.015 -0.116 0.298 35 G C -1.594 173.297 174.900 -0.015 0.000 1.377 35 G CA -1.147 43.954 45.100 0.001 0.000 0.964 35 G HN 0.043 8.335 8.290 0.004 0.000 0.493 36 G N 2.179 110.957 108.800 -0.037 0.000 2.796 36 G HA2 -0.383 3.901 3.960 -0.053 0.000 0.226 36 G HA3 -0.383 3.592 3.960 -0.019 -0.026 0.226 36 G C -0.995 173.883 174.900 -0.037 0.000 1.381 36 G CA -0.280 44.797 45.100 -0.038 0.000 0.867 36 G HN -0.247 7.952 8.290 -0.051 0.061 0.552 37 L N -1.462 119.749 121.223 -0.020 0.000 2.448 37 L HA 0.082 4.414 4.340 -0.013 0.000 0.258 37 L C 0.818 177.689 176.870 0.001 0.000 1.104 37 L CA -1.748 53.087 54.840 -0.007 0.000 0.800 37 L CB 0.680 42.744 42.059 0.009 0.000 1.241 37 L HN 0.196 8.418 8.230 -0.014 0.000 0.472 38 E N 0.375 120.579 120.200 0.006 0.000 2.204 38 E HA -0.264 4.089 4.350 0.005 0.000 0.195 38 E C 0.062 176.668 176.600 0.010 0.000 0.990 38 E CA 2.658 59.063 56.400 0.008 0.000 0.821 38 E CB -0.221 29.485 29.700 0.011 0.000 0.750 38 E HN 0.552 8.917 8.360 0.008 0.000 0.477 39 N N -3.914 114.794 118.700 0.013 0.000 2.370 39 N HA -0.082 4.666 4.740 0.014 0.000 0.198 39 N C 0.136 175.655 175.510 0.015 0.000 1.156 39 N CA -0.631 52.428 53.050 0.015 0.000 0.839 39 N CB -0.653 37.845 38.487 0.019 0.000 0.989 39 N HN -0.421 7.946 8.380 0.015 0.022 0.468 40 G N -0.632 108.175 108.800 0.012 0.000 2.179 40 G HA2 -0.505 3.461 3.960 0.009 0.000 0.260 40 G HA3 -0.505 3.463 3.960 0.013 0.000 0.260 40 G C -0.613 174.296 174.900 0.015 0.000 0.977 40 G CA 0.262 45.369 45.100 0.012 0.000 0.641 40 G HN -0.187 7.918 8.290 0.010 0.191 0.533 41 E N 0.734 120.946 120.200 0.020 0.000 2.371 41 E HA 0.046 4.415 4.350 0.031 0.000 0.257 41 E C -0.305 176.304 176.600 0.014 0.000 1.134 41 E CA -1.329 55.089 56.400 0.028 0.000 0.919 41 E CB 1.272 30.999 29.700 0.045 0.000 1.025 41 E HN -0.486 8.099 8.360 0.020 -0.212 0.438 42 I N 2.087 122.665 120.570 0.014 0.000 2.618 42 I HA 0.194 4.525 4.170 -0.052 -0.192 0.284 42 I C 0.848 176.909 176.117 -0.093 0.000 1.146 42 I CA 0.692 61.957 61.300 -0.058 0.000 1.425 42 I CB -1.214 36.736 38.000 -0.082 0.000 1.383 42 I HN 0.308 8.541 8.210 0.038 0.000 0.562 43 G N 7.450 116.168 108.800 -0.138 0.000 2.356 43 G HA2 -0.040 3.838 3.960 -0.136 0.000 0.288 43 G HA3 -0.040 3.898 3.960 -0.036 0.000 0.288 43 G C -2.666 172.077 174.900 -0.261 0.000 1.302 43 G CA 0.394 45.408 45.100 -0.142 0.000 0.887 43 G HN 0.265 8.379 8.290 -0.121 0.102 0.521 44 T N -3.850 110.554 114.554 -0.250 0.000 2.896 44 T HA 0.256 4.502 4.350 -0.173 0.000 0.297 44 T C -1.686 172.962 174.700 -0.086 0.000 1.108 44 T CA -2.348 59.627 62.100 -0.209 0.000 1.004 44 T CB 2.156 70.850 68.868 -0.289 0.000 1.159 44 T HN -0.191 7.940 8.240 -0.181 0.000 0.499 45 S N 1.289 116.959 115.700 -0.050 0.000 2.569 45 S HA 0.239 4.729 4.470 0.032 0.000 0.280 45 S C -0.157 174.463 174.600 0.034 0.000 1.111 45 S CA -1.886 56.323 58.200 0.015 0.000 0.887 45 S CB 2.624 65.843 63.200 0.031 0.000 1.095 45 S HN -0.231 8.039 8.310 -0.066 0.000 0.476 46 F N 3.918 123.842 119.950 -0.044 0.000 2.065 46 F HA -0.368 4.130 4.527 -0.048 0.000 0.298 46 F C 0.518 176.298 175.800 -0.033 0.000 1.112 46 F CA 4.102 62.077 58.000 -0.041 0.000 1.212 46 F CB -0.042 38.937 39.000 -0.035 0.000 0.975 46 F HN 0.684 9.123 8.300 0.232 0.000 0.476 47 D N -2.855 117.634 120.400 0.148 0.000 2.144 47 D HA -0.290 4.371 4.640 0.034 0.000 0.199 47 D C 2.777 179.033 176.300 -0.072 0.000 0.984 47 D CA 3.487 57.517 54.000 0.049 0.000 0.834 47 D CB -0.806 40.059 40.800 0.109 0.000 0.955 47 D HN 0.166 8.685 8.370 0.249 0.000 0.465 48 R N -0.936 119.532 120.500 -0.054 0.000 2.119 48 R HA -0.239 4.071 4.340 -0.050 0.000 0.222 48 R C 2.289 178.529 176.300 -0.102 0.000 1.088 48 R CA 3.218 59.281 56.100 -0.062 0.000 0.984 48 R CB 0.102 30.379 30.300 -0.038 0.000 0.884 48 R HN -0.590 7.664 8.270 -0.026 0.000 0.447 49 V N 1.134 120.959 119.914 -0.148 0.000 2.295 49 V HA -0.438 3.613 4.120 -0.115 0.000 0.246 49 V C 1.591 177.551 176.094 -0.223 0.000 1.049 49 V CA 3.907 66.105 62.300 -0.171 0.000 1.024 49 V CB -0.563 31.141 31.823 -0.198 0.000 0.648 49 V HN -0.240 7.862 8.190 -0.147 0.000 0.447 50 M N -0.022 119.359 119.600 -0.365 0.000 2.108 50 M HA -0.452 3.822 4.480 -0.343 0.000 0.261 50 M C 1.372 177.567 176.300 -0.175 0.000 1.066 50 M CA 3.132 58.222 55.300 -0.350 0.000 1.107 50 M CB -0.579 31.715 32.600 -0.509 0.000 1.356 50 M HN 0.286 8.304 8.290 -0.453 0.000 0.406 51 N N -0.855 117.769 118.700 -0.127 0.000 2.188 51 N HA -0.248 4.455 4.740 -0.061 0.000 0.184 51 N C 2.215 177.693 175.510 -0.054 0.000 1.018 51 N CA 2.782 55.790 53.050 -0.069 0.000 0.858 51 N CB -0.484 37.975 38.487 -0.046 0.000 0.989 51 N HN -0.333 7.950 8.380 -0.138 0.014 0.426 52 A N 1.373 124.159 122.820 -0.057 0.000 1.969 52 A HA -0.075 4.473 4.320 -0.018 -0.239 0.218 52 A C 2.258 179.825 177.584 -0.027 0.000 1.169 52 A CA 2.615 54.634 52.037 -0.029 0.000 0.635 52 A CB -0.389 18.601 19.000 -0.017 0.000 0.810 52 A HN -0.595 7.512 8.150 -0.072 0.000 0.445 53 I N -2.536 118.002 120.570 -0.053 0.000 2.202 53 I HA -0.385 3.769 4.170 -0.027 0.000 0.242 53 I C 2.570 178.663 176.117 -0.040 0.000 1.091 53 I CA 2.576 63.847 61.300 -0.048 0.000 1.368 53 I CB -1.108 36.843 38.000 -0.082 0.000 1.058 53 I HN -0.381 7.768 8.210 -0.078 0.014 0.410 54 E N -1.585 118.586 120.200 -0.050 0.000 2.208 54 E HA -0.258 4.071 4.350 -0.036 0.000 0.193 54 E C 2.100 178.686 176.600 -0.024 0.000 0.988 54 E CA 1.801 58.179 56.400 -0.037 0.000 0.828 54 E CB -0.692 28.985 29.700 -0.038 0.000 0.763 54 E HN -0.183 8.139 8.360 -0.063 0.000 0.478 55 E N -1.909 118.279 120.200 -0.021 0.000 2.110 55 E HA -0.277 4.067 4.350 -0.010 0.000 0.193 55 E C 0.040 176.637 176.600 -0.005 0.000 0.988 55 E CA 1.460 57.853 56.400 -0.011 0.000 0.804 55 E CB 0.234 29.929 29.700 -0.008 0.000 0.745 55 E HN -0.529 7.788 8.360 -0.026 0.027 0.458 56 N N -0.117 118.581 118.700 -0.003 0.000 2.497 56 N HA -0.150 4.597 4.740 0.012 0.000 0.268 56 N C 0.721 176.230 175.510 -0.001 0.000 1.171 56 N CA 0.520 53.574 53.050 0.007 0.000 0.948 56 N CB 0.954 39.451 38.487 0.018 0.000 1.069 56 N HN -0.846 7.497 8.380 -0.007 0.033 0.460 57 E N 4.386 124.587 120.200 0.002 0.000 2.268 57 E HA -0.276 4.069 4.350 -0.010 0.000 0.195 57 E C 0.063 176.654 176.600 -0.015 0.000 0.995 57 E CA 1.940 58.337 56.400 -0.006 0.000 0.836 57 E CB 0.194 29.893 29.700 -0.002 0.000 0.763 57 E HN 0.102 8.467 8.360 0.007 0.000 0.491 58 A N -1.311 121.503 122.820 -0.010 0.000 2.286 58 A HA -0.057 4.238 4.320 -0.043 0.000 0.286 58 A C -1.450 176.102 177.584 -0.054 0.000 1.097 58 A CA -0.727 51.291 52.037 -0.031 0.000 0.821 58 A CB 1.626 20.623 19.000 -0.005 0.000 1.076 58 A HN -0.565 7.827 8.150 0.002 -0.240 0.490 59 D N -1.920 118.421 120.400 -0.099 0.000 2.389 59 D HA 0.154 4.746 4.640 -0.079 0.000 0.206 59 D C -0.938 175.280 176.300 -0.137 0.000 1.055 59 D CA 0.948 54.883 54.000 -0.108 0.000 0.856 59 D CB 1.596 42.324 40.800 -0.120 0.000 0.957 59 D HN -0.192 8.102 8.370 -0.127 0.000 0.509 60 N N -0.101 118.488 118.700 -0.185 0.000 2.518 60 N HA 0.520 5.358 4.740 -0.146 -0.185 0.254 60 N C -2.121 173.391 175.510 0.004 0.000 0.979 60 N CA -0.380 52.560 53.050 -0.183 0.000 0.930 60 N CB 2.281 40.480 38.487 -0.479 0.000 1.152 60 N HN -0.642 7.618 8.380 -0.201 0.000 0.505 61 L N 3.649 124.895 121.223 0.038 0.000 2.319 61 L HA 0.450 5.049 4.340 0.143 -0.173 0.281 61 L C -1.411 175.545 176.870 0.144 0.000 1.005 61 L CA -1.099 53.802 54.840 0.101 0.000 0.828 61 L CB 1.963 44.051 42.059 0.048 0.000 1.227 61 L HN 0.668 8.897 8.230 -0.001 0.000 0.415 62 L N 6.382 127.759 121.223 0.257 0.000 2.315 62 L HA 0.353 5.038 4.340 0.324 -0.150 0.283 62 L C -0.451 176.465 176.870 0.078 0.000 1.089 62 L CA 0.108 55.135 54.840 0.311 0.000 0.833 62 L CB -0.299 42.071 42.059 0.518 0.000 1.170 62 L HN 0.662 9.065 8.230 0.289 0.000 0.442 63 T N 6.224 120.659 114.554 -0.197 0.000 2.841 63 T HA 0.648 5.213 4.350 0.046 -0.188 0.283 63 T C -1.262 173.206 174.700 -0.387 0.000 1.000 63 T CA -0.657 61.355 62.100 -0.147 0.000 0.977 63 T CB 2.001 70.849 68.868 -0.034 0.000 0.979 63 T HN 0.511 8.648 8.240 -0.171 0.000 0.446 64 F N 3.999 124.123 119.950 0.291 0.000 2.588 64 F HA 0.366 5.084 4.527 0.319 0.000 0.314 64 F C -1.735 174.261 175.800 0.326 0.000 1.069 64 F CA -1.344 56.822 58.000 0.277 0.000 0.931 64 F CB 4.327 43.413 39.000 0.144 0.000 1.260 64 F HN 0.257 8.751 8.300 0.324 0.000 0.465 65 F N -4.297 115.808 119.950 0.258 0.000 2.686 65 F HA 1.068 5.949 4.527 0.170 -0.252 0.311 65 F C -1.485 174.419 175.800 0.174 0.000 1.128 65 F CA -2.227 55.880 58.000 0.178 0.000 0.946 65 F CB 3.359 42.436 39.000 0.128 0.000 1.336 65 F HN 0.249 8.614 8.300 0.109 0.000 0.457 66 D N -0.565 119.985 120.400 0.251 0.000 2.458 66 D HA -0.008 4.622 4.640 -0.016 0.000 0.252 66 D C -0.289 176.080 176.300 0.115 0.000 1.221 66 D CA 0.260 54.322 54.000 0.102 0.000 0.985 66 D CB 0.419 41.304 40.800 0.142 0.000 1.050 66 D HN -0.091 8.525 8.370 0.411 0.000 0.411 67 L N -1.761 119.615 121.223 0.255 0.000 2.360 67 L HA 0.298 4.697 4.340 0.099 0.000 0.271 67 L C 2.428 179.570 176.870 0.453 0.000 1.057 67 L CA -0.974 53.973 54.840 0.178 0.000 0.803 67 L CB 1.288 43.280 42.059 -0.112 0.000 1.207 67 L HN -0.750 7.691 8.230 0.352 0.000 0.445 68 G N 1.318 110.350 108.800 0.388 0.000 2.507 68 G HA2 -0.414 3.917 3.960 0.600 0.000 0.221 68 G HA3 -0.414 3.986 3.960 0.445 -0.173 0.221 68 G C 1.419 176.578 174.900 0.431 0.000 1.119 68 G CA 2.588 47.985 45.100 0.494 0.000 0.751 68 G HN 0.334 8.770 8.290 0.243 0.000 0.574 69 S N 2.182 118.148 115.700 0.443 0.000 2.469 69 S HA -0.250 4.227 4.470 0.013 0.000 0.238 69 S C 0.916 175.643 174.600 0.211 0.000 0.998 69 S CA 2.691 61.030 58.200 0.232 0.000 0.957 69 S CB -0.774 62.592 63.200 0.276 0.000 0.764 69 S HN -0.602 7.966 8.310 0.491 0.037 0.514 70 A N 0.095 123.085 122.820 0.284 0.000 2.123 70 A HA 0.111 4.407 4.320 -0.039 0.000 0.214 70 A C 0.611 178.052 177.584 -0.239 0.000 1.152 70 A CA 0.895 52.953 52.037 0.035 0.000 0.728 70 A CB 0.217 19.313 19.000 0.161 0.000 0.814 70 A HN -0.129 8.236 8.150 0.446 0.053 0.464 71 R N -0.896 119.403 120.500 -0.335 0.000 2.096 71 R HA -0.377 3.420 4.340 -0.904 0.000 0.235 71 R C 1.386 177.530 176.300 -0.261 0.000 1.127 71 R CA 3.145 58.930 56.100 -0.525 0.000 0.968 71 R CB -0.360 29.744 30.300 -0.327 0.000 0.861 71 R HN -0.366 7.666 8.270 -0.142 0.153 0.440 72 M N -1.507 118.010 119.600 -0.137 0.000 2.073 72 M HA -0.398 4.040 4.480 -0.070 0.000 0.258 72 M C 1.378 177.644 176.300 -0.057 0.000 1.070 72 M CA 4.582 59.835 55.300 -0.078 0.000 1.103 72 M CB -0.347 32.223 32.600 -0.049 0.000 1.321 72 M HN 0.066 8.288 8.290 -0.114 0.000 0.405 73 N N -0.926 117.739 118.700 -0.059 0.000 2.223 73 N HA -0.321 4.463 4.740 0.074 0.000 0.185 73 N C 2.486 177.956 175.510 -0.068 0.000 1.016 73 N CA 3.023 56.065 53.050 -0.012 0.000 0.863 73 N CB -0.306 38.166 38.487 -0.025 0.000 0.983 73 N HN -0.458 7.876 8.380 -0.076 0.000 0.429 74 L N 0.053 121.186 121.223 -0.150 0.000 2.093 74 L HA -0.418 3.833 4.340 -0.150 0.000 0.208 74 L C 1.646 178.447 176.870 -0.114 0.000 1.085 74 L CA 3.407 58.149 54.840 -0.162 0.000 0.755 74 L CB -0.407 41.504 42.059 -0.247 0.000 0.904 74 L HN -0.704 7.410 8.230 -0.193 0.000 0.435 75 D N -0.063 120.275 120.400 -0.103 0.000 2.144 75 D HA -0.202 4.397 4.640 -0.068 0.000 0.200 75 D C 2.779 179.078 176.300 -0.002 0.000 0.978 75 D CA 3.558 57.523 54.000 -0.060 0.000 0.833 75 D CB -0.192 40.571 40.800 -0.062 0.000 0.961 75 D HN -0.312 7.981 8.370 -0.128 0.000 0.470 76 L N -0.491 120.762 121.223 0.049 0.000 2.056 76 L HA -0.266 4.318 4.340 0.107 -0.180 0.207 76 L C 2.419 179.433 176.870 0.240 0.000 1.078 76 L CA 2.555 57.491 54.840 0.160 0.000 0.749 76 L CB 0.019 42.245 42.059 0.278 0.000 0.901 76 L HN -0.232 8.018 8.230 0.033 0.000 0.433 77 V N -1.698 118.273 119.914 0.096 0.000 2.358 77 V HA -0.475 3.639 4.120 -0.010 0.000 0.246 77 V C 2.523 178.606 176.094 -0.019 0.000 1.047 77 V CA 3.500 65.762 62.300 -0.062 0.000 1.035 77 V CB -1.092 30.551 31.823 -0.300 0.000 0.658 77 V HN -0.226 7.984 8.190 0.033 0.000 0.452 78 S N 0.754 116.436 115.700 -0.030 0.000 2.387 78 S HA -0.400 4.044 4.470 -0.044 0.000 0.230 78 S C 2.285 176.881 174.600 -0.006 0.000 1.035 78 S CA 3.407 61.587 58.200 -0.032 0.000 1.014 78 S CB -0.375 62.797 63.200 -0.046 0.000 0.836 78 S HN -0.086 8.200 8.310 -0.040 0.000 0.466 79 E N 0.408 120.620 120.200 0.021 0.000 2.268 79 E HA -0.245 4.110 4.350 0.008 0.000 0.195 79 E C 1.184 177.806 176.600 0.035 0.000 0.995 79 E CA 2.322 58.737 56.400 0.024 0.000 0.836 79 E CB 0.151 29.871 29.700 0.034 0.000 0.763 79 E HN -0.530 7.833 8.360 0.032 0.016 0.491 80 M N -5.223 114.415 119.600 0.062 0.000 2.333 80 M HA 0.214 4.733 4.480 0.065 0.000 0.257 80 M C -0.301 176.023 176.300 0.040 0.000 1.078 80 M CA -1.596 53.752 55.300 0.080 0.000 1.005 80 M CB 0.545 33.263 32.600 0.197 0.000 1.444 80 M HN -0.513 7.645 8.290 0.069 0.173 0.496 81 T N 0.684 115.243 114.554 0.008 0.000 2.912 81 T HA 0.146 4.492 4.350 -0.006 0.000 0.288 81 T C -0.261 174.428 174.700 -0.018 0.000 1.030 81 T CA -1.006 61.087 62.100 -0.013 0.000 1.020 81 T CB 2.003 70.849 68.868 -0.037 0.000 1.056 81 T HN -0.805 7.437 8.240 0.004 0.000 0.480 82 D N 2.917 123.303 120.400 -0.023 0.000 2.347 82 D HA 0.041 4.665 4.640 -0.026 0.000 0.213 82 D C 0.137 176.413 176.300 -0.041 0.000 0.985 82 D CA 1.054 55.037 54.000 -0.029 0.000 0.879 82 D CB 0.344 41.128 40.800 -0.026 0.000 0.919 82 D HN 0.215 8.572 8.370 -0.021 0.000 0.526 83 K N 0.054 120.428 120.400 -0.044 0.000 2.180 83 K HA -0.061 4.290 4.320 -0.063 -0.069 0.251 83 K C -0.472 176.093 176.600 -0.059 0.000 1.014 83 K CA 0.683 56.937 56.287 -0.056 0.000 0.913 83 K CB 0.919 33.388 32.500 -0.051 0.000 1.008 83 K HN -0.602 7.572 8.250 -0.040 0.052 0.490 84 E N 1.781 121.936 120.200 -0.074 0.000 2.055 84 E HA 0.137 4.448 4.350 -0.066 0.000 0.274 84 E C -1.707 174.853 176.600 -0.066 0.000 0.949 84 E CA -0.954 55.400 56.400 -0.076 0.000 0.775 84 E CB 0.455 30.094 29.700 -0.102 0.000 1.097 84 E HN 0.261 8.569 8.360 -0.085 0.000 0.404 85 L N 6.650 127.837 121.223 -0.060 0.000 2.326 85 L HA 0.336 4.818 4.340 -0.040 -0.167 0.278 85 L C 0.784 177.604 176.870 -0.082 0.000 1.092 85 L CA -0.367 54.438 54.840 -0.059 0.000 0.810 85 L CB 0.692 42.710 42.059 -0.068 0.000 1.153 85 L HN 0.369 8.563 8.230 -0.060 0.000 0.439 86 T N 7.388 121.887 114.554 -0.091 0.000 2.809 86 T HA 0.254 4.464 4.350 -0.233 0.000 0.296 86 T C -1.748 172.702 174.700 -0.417 0.000 1.015 86 T CA -0.467 61.492 62.100 -0.235 0.000 0.954 86 T CB 0.616 69.412 68.868 -0.120 0.000 0.950 86 T HN 0.613 8.828 8.240 -0.041 0.000 0.450 87 I N 6.776 127.108 120.570 -0.397 0.000 2.342 87 I HA 0.152 4.358 4.170 -0.210 -0.162 0.291 87 I C -0.687 175.197 176.117 -0.387 0.000 1.010 87 I CA -0.215 60.923 61.300 -0.269 0.000 1.308 87 I CB 0.722 38.651 38.000 -0.119 0.000 1.400 87 I HN 0.530 8.541 8.210 -0.333 0.000 0.488 88 F N 7.430 127.326 119.950 -0.090 0.000 2.427 88 F HA 0.201 4.733 4.527 0.009 0.000 0.346 88 F C -0.372 175.474 175.800 0.077 0.000 1.120 88 F CA -1.042 56.939 58.000 -0.032 0.000 1.033 88 F CB 2.124 41.044 39.000 -0.133 0.000 1.126 88 F HN 0.297 8.568 8.300 -0.049 0.000 0.462 89 N N 6.529 125.377 118.700 0.247 0.000 3.124 89 N HA 0.108 4.903 4.740 0.091 0.000 0.284 89 N C -1.677 173.880 175.510 0.079 0.000 1.209 89 N CA -0.478 52.661 53.050 0.149 0.000 1.149 89 N CB -1.037 37.549 38.487 0.165 0.000 1.434 89 N HN 0.631 9.144 8.380 0.222 0.000 0.529 90 V N -2.403 117.541 119.914 0.050 0.000 3.074 90 V HA 0.774 5.042 4.120 0.035 -0.127 0.314 90 V C -2.194 173.882 176.094 -0.030 0.000 1.117 90 V CA -4.459 57.873 62.300 0.054 0.000 1.014 90 V CB 1.276 33.188 31.823 0.148 0.000 1.057 90 V HN -0.488 7.660 8.190 0.029 0.060 0.438 91 P HA 0.095 4.465 4.420 -0.083 0.000 0.266 91 P C -0.020 177.259 177.300 -0.036 0.000 1.195 91 P CA 0.035 63.102 63.100 -0.055 0.000 0.768 91 P CB 0.270 31.944 31.700 -0.044 0.000 0.838 92 L N 3.823 125.018 121.223 -0.046 0.000 1.976 92 L HA -0.287 4.088 4.340 0.058 0.000 0.209 92 L C 1.810 178.654 176.870 -0.042 0.000 1.071 92 L CA 3.138 57.978 54.840 0.000 0.000 0.746 92 L CB -0.297 41.776 42.059 0.024 0.000 0.890 92 L HN 0.185 8.376 8.230 -0.066 0.000 0.432 93 I N -2.715 117.828 120.570 -0.045 0.000 2.133 93 I HA -0.395 3.749 4.170 -0.043 0.000 0.238 93 I C 1.886 177.961 176.117 -0.070 0.000 1.074 93 I CA 4.164 65.430 61.300 -0.056 0.000 1.342 93 I CB -0.981 36.981 38.000 -0.063 0.000 1.053 93 I HN -0.221 7.966 8.210 -0.040 0.000 0.404 94 E N -0.554 119.601 120.200 -0.076 0.000 2.106 94 E HA -0.282 4.028 4.350 -0.067 0.000 0.192 94 E C 2.548 179.101 176.600 -0.079 0.000 0.984 94 E CA 3.624 59.983 56.400 -0.068 0.000 0.806 94 E CB -0.957 28.703 29.700 -0.066 0.000 0.750 94 E HN 0.407 8.725 8.360 -0.071 0.000 0.458 95 G N -1.517 107.212 108.800 -0.118 0.000 2.394 95 G HA2 -0.204 3.674 3.960 -0.138 0.000 0.214 95 G HA3 -0.204 3.787 3.960 -0.087 -0.083 0.214 95 G C 0.666 175.212 174.900 -0.589 0.000 1.176 95 G CA 1.538 46.523 45.100 -0.192 0.000 0.786 95 G HN -0.134 8.101 8.290 -0.091 0.000 0.533 96 A N 1.953 124.286 122.820 -0.812 0.000 1.930 96 A HA -0.313 2.784 4.320 -2.038 0.000 0.217 96 A C 1.090 178.379 177.584 -0.491 0.000 1.175 96 A CA 2.707 54.081 52.037 -1.105 0.000 0.627 96 A CB -0.551 18.072 19.000 -0.628 0.000 0.815 96 A HN -0.308 7.527 8.150 -0.526 0.000 0.443 97 Y N -1.259 118.833 120.300 -0.346 0.000 2.145 97 Y HA -0.459 3.979 4.550 -0.187 0.000 0.286 97 Y C 1.930 177.712 175.900 -0.197 0.000 1.145 97 Y CA 4.104 62.076 58.100 -0.213 0.000 1.148 97 Y CB 0.106 38.477 38.460 -0.149 0.000 0.981 97 Y HN -0.100 8.125 8.280 -0.093 0.000 0.507 98 T N 1.124 115.650 114.554 -0.047 0.000 2.708 98 T HA -0.543 3.780 4.350 -0.044 0.000 0.266 98 T C 1.815 176.406 174.700 -0.182 0.000 1.037 98 T CA 4.875 66.921 62.100 -0.089 0.000 1.146 98 T CB -0.407 68.422 68.868 -0.065 0.000 0.865 98 T HN -0.458 7.769 8.240 -0.022 0.000 0.435 99 A N 0.742 123.414 122.820 -0.247 0.000 1.902 99 A HA -0.275 3.951 4.320 -0.157 0.000 0.217 99 A C 2.258 179.744 177.584 -0.162 0.000 1.181 99 A CA 3.246 55.166 52.037 -0.196 0.000 0.623 99 A CB -0.868 18.032 19.000 -0.167 0.000 0.818 99 A HN -0.144 7.818 8.150 -0.313 0.000 0.443 100 S N -0.311 115.253 115.700 -0.226 0.000 2.356 100 S HA -0.366 4.037 4.470 -0.112 0.000 0.223 100 S C 2.038 176.513 174.600 -0.209 0.000 1.032 100 S CA 4.190 62.275 58.200 -0.192 0.000 1.005 100 S CB -0.397 62.661 63.200 -0.237 0.000 0.867 100 S HN -0.319 7.815 8.310 -0.294 0.000 0.449 101 A N 2.038 124.677 122.820 -0.302 0.000 1.902 101 A HA -0.250 3.918 4.320 -0.253 0.000 0.217 101 A C 1.869 179.363 177.584 -0.150 0.000 1.181 101 A CA 2.943 54.824 52.037 -0.259 0.000 0.623 101 A CB -0.581 18.223 19.000 -0.326 0.000 0.818 101 A HN -0.275 7.654 8.150 -0.368 0.000 0.443 102 L N -1.816 119.328 121.223 -0.131 0.000 2.017 102 L HA -0.380 3.912 4.340 -0.081 0.000 0.208 102 L C 2.017 178.844 176.870 -0.071 0.000 1.073 102 L CA 2.804 57.589 54.840 -0.092 0.000 0.745 102 L CB -0.200 41.801 42.059 -0.096 0.000 0.894 102 L HN -0.491 7.649 8.230 -0.150 0.000 0.432 103 L N -0.405 120.778 121.223 -0.066 0.000 2.017 103 L HA -0.285 4.039 4.340 -0.027 0.000 0.208 103 L C 2.531 179.388 176.870 -0.022 0.000 1.073 103 L CA 3.046 57.868 54.840 -0.029 0.000 0.745 103 L CB -0.317 41.743 42.059 0.002 0.000 0.894 103 L HN -0.008 8.174 8.230 -0.080 0.000 0.432 104 E N -0.281 119.892 120.200 -0.045 0.000 2.085 104 E HA -0.359 3.977 4.350 -0.023 0.000 0.194 104 E C 1.441 178.022 176.600 -0.032 0.000 0.994 104 E CA 2.519 58.895 56.400 -0.040 0.000 0.801 104 E CB -0.100 29.560 29.700 -0.067 0.000 0.743 104 E HN -0.179 8.142 8.360 -0.066 0.000 0.453 105 A N -3.613 119.182 122.820 -0.042 0.000 2.209 105 A HA -0.077 4.226 4.320 -0.029 0.000 0.212 105 A C 0.288 177.861 177.584 -0.019 0.000 1.158 105 A CA 0.541 52.559 52.037 -0.032 0.000 0.742 105 A CB 0.175 19.151 19.000 -0.040 0.000 0.790 105 A HN -0.514 7.497 8.150 -0.054 0.107 0.472 106 G N -2.643 106.149 108.800 -0.013 0.000 2.131 106 G HA2 -0.326 3.640 3.960 0.011 0.000 0.223 106 G HA3 -0.326 3.635 3.960 0.003 0.000 0.223 106 G C -0.460 174.437 174.900 -0.005 0.000 0.990 106 G CA -0.439 44.661 45.100 0.000 0.000 0.671 106 G HN -0.571 7.523 8.290 -0.016 0.186 0.521 107 A N 1.162 123.968 122.820 -0.024 0.000 2.483 107 A HA 0.031 4.335 4.320 -0.027 0.000 0.238 107 A C -0.084 177.479 177.584 -0.035 0.000 1.070 107 A CA 0.293 52.309 52.037 -0.034 0.000 0.770 107 A CB 0.374 19.340 19.000 -0.056 0.000 1.008 107 A HN -0.282 7.850 8.150 -0.030 0.000 0.497 108 T N -1.314 113.223 114.554 -0.028 0.000 2.788 108 T HA -0.023 4.325 4.350 -0.003 0.000 0.287 108 T C 0.722 175.384 174.700 -0.062 0.000 1.007 108 T CA -0.704 61.386 62.100 -0.017 0.000 1.005 108 T CB 1.688 70.568 68.868 0.020 0.000 1.012 108 T HN -0.120 8.104 8.240 -0.025 0.000 0.530 109 F N 2.945 122.740 119.950 -0.259 0.000 2.134 109 F HA -0.379 3.911 4.527 -0.395 0.000 0.299 109 F C 0.956 176.689 175.800 -0.112 0.000 1.097 109 F CA 4.340 62.148 58.000 -0.321 0.000 1.264 109 F CB 0.593 39.326 39.000 -0.446 0.000 1.001 109 F HN 0.578 8.897 8.300 0.033 0.000 0.479 110 E N -1.240 118.865 120.200 -0.159 0.000 2.085 110 E HA -0.434 3.719 4.350 -0.329 0.000 0.194 110 E C 1.803 178.281 176.600 -0.203 0.000 0.994 110 E CA 3.250 59.527 56.400 -0.206 0.000 0.801 110 E CB -1.001 28.681 29.700 -0.031 0.000 0.743 110 E HN 0.026 8.409 8.360 0.038 0.000 0.453 111 A N -0.648 122.086 122.820 -0.143 0.000 1.898 111 A HA -0.212 4.049 4.320 -0.098 0.000 0.216 111 A C 2.175 179.666 177.584 -0.155 0.000 1.181 111 A CA 2.971 54.938 52.037 -0.116 0.000 0.620 111 A CB -0.508 18.447 19.000 -0.076 0.000 0.819 111 A HN -0.668 7.415 8.150 -0.112 0.000 0.442 112 I N -1.650 118.798 120.570 -0.204 0.000 2.202 112 I HA -0.610 3.455 4.170 -0.175 0.000 0.242 112 I C 1.687 177.636 176.117 -0.281 0.000 1.091 112 I CA 4.026 65.193 61.300 -0.221 0.000 1.368 112 I CB -0.192 37.690 38.000 -0.197 0.000 1.058 112 I HN -0.292 7.792 8.210 -0.210 0.000 0.410 113 K N -0.200 119.966 120.400 -0.390 0.000 2.063 113 K HA -0.450 3.733 4.320 -0.229 0.000 0.208 113 K C 1.690 178.199 176.600 -0.152 0.000 1.048 113 K CA 3.865 59.980 56.287 -0.286 0.000 0.928 113 K CB -0.330 31.923 32.500 -0.412 0.000 0.713 113 K HN -0.021 7.925 8.250 -0.506 0.000 0.442 114 E N -1.080 119.032 120.200 -0.148 0.000 2.077 114 E HA -0.379 3.932 4.350 -0.065 0.000 0.193 114 E C 2.475 179.029 176.600 -0.075 0.000 0.989 114 E CA 2.891 59.239 56.400 -0.087 0.000 0.800 114 E CB -0.219 29.434 29.700 -0.078 0.000 0.746 114 E HN -0.489 7.749 8.360 -0.182 0.013 0.452 115 Q N -2.063 117.677 119.800 -0.100 0.000 2.123 115 Q HA -0.200 4.101 4.340 -0.065 0.000 0.199 115 Q C 3.215 179.162 176.000 -0.087 0.000 0.966 115 Q CA 2.127 57.879 55.803 -0.085 0.000 0.845 115 Q CB -0.064 28.619 28.738 -0.092 0.000 0.907 115 Q HN -0.613 7.584 8.270 -0.122 0.000 0.439 116 L N -0.392 120.752 121.223 -0.131 0.000 2.201 116 L HA -0.294 3.982 4.340 -0.107 0.000 0.212 116 L C 2.354 179.213 176.870 -0.018 0.000 1.105 116 L CA 2.681 57.444 54.840 -0.127 0.000 0.775 116 L CB -0.352 41.491 42.059 -0.360 0.000 0.913 116 L HN 0.131 8.261 8.230 -0.167 0.000 0.440 117 E N -0.994 119.207 120.200 0.002 0.000 2.268 117 E HA -0.273 4.126 4.350 0.081 0.000 0.195 117 E C 2.279 178.892 176.600 0.021 0.000 0.995 117 E CA 2.729 59.154 56.400 0.042 0.000 0.836 117 E CB -0.627 29.095 29.700 0.036 0.000 0.763 117 E HN 0.073 8.396 8.360 -0.026 0.022 0.491 118 K N -1.091 119.308 120.400 -0.002 0.000 2.439 118 K HA -0.188 4.131 4.320 -0.001 0.000 0.197 118 K C 0.947 177.546 176.600 -0.000 0.000 1.041 118 K CA 2.119 58.403 56.287 -0.005 0.000 0.970 118 K CB -0.007 32.483 32.500 -0.017 0.000 0.773 118 K HN -0.594 7.617 8.250 -0.015 0.031 0.479 119 M N -3.521 116.082 119.600 0.005 0.000 2.346 119 M HA 0.055 4.534 4.480 -0.000 0.000 0.280 119 M C -1.053 175.263 176.300 0.027 0.000 1.075 119 M CA -0.546 54.758 55.300 0.007 0.000 0.989 119 M CB 1.227 33.825 32.600 -0.003 0.000 1.447 119 M HN -0.512 7.584 8.290 0.008 0.198 0.511 120 L N 0.613 121.862 121.223 0.044 0.000 2.499 120 L HA 0.008 4.591 4.340 0.078 -0.196 0.273 120 L C 0.490 177.382 176.870 0.036 0.000 1.195 120 L CA 0.813 55.689 54.840 0.060 0.000 0.882 120 L CB 0.174 42.276 42.059 0.072 0.000 1.133 120 L HN -0.823 7.431 8.230 0.041 0.000 0.483 121 I N -0.755 119.835 120.570 0.032 0.000 3.074 121 I HA 0.399 4.580 4.170 0.017 0.000 0.310 121 I C -1.457 174.677 176.117 0.027 0.000 1.153 121 I CA -2.627 58.684 61.300 0.018 0.000 0.993 121 I CB 3.288 41.286 38.000 -0.002 0.000 1.237 121 I HN 0.269 8.503 8.210 0.040 0.000 0.443 122 E N 1.454 121.668 120.200 0.023 0.000 2.299 122 E HA -0.073 4.307 4.350 0.050 0.000 0.272 122 E C -0.194 176.424 176.600 0.031 0.000 1.043 122 E CA 0.351 56.771 56.400 0.033 0.000 0.895 122 E CB 0.376 30.090 29.700 0.024 0.000 1.011 122 E HN 0.197 8.567 8.360 0.016 0.000 0.432 123 K N 7.435 127.877 120.400 0.070 0.000 2.457 123 K HA 0.248 4.590 4.320 0.037 0.000 0.226 123 K C -0.558 176.110 176.600 0.113 0.000 1.114 123 K CA -0.890 55.452 56.287 0.091 0.000 1.089 123 K CB -1.203 31.395 32.500 0.162 0.000 1.739 123 K HN 0.437 8.744 8.250 0.095 0.000 0.473 124 R N 0.498 121.001 120.500 0.005 0.000 2.210 124 R HA -0.127 4.171 4.340 -0.069 0.000 0.203 124 R C -0.298 175.747 176.300 -0.425 0.000 1.010 124 R CA 1.352 57.380 56.100 -0.120 0.000 1.008 124 R CB 0.449 30.694 30.300 -0.093 0.000 0.923 124 R HN -0.054 8.212 8.270 -0.008 0.000 0.469 125 S N -0.019 115.535 115.700 -0.244 0.000 2.562 125 S HA -0.072 4.216 4.470 -0.304 0.000 0.281 125 S C -1.061 173.394 174.600 -0.242 0.000 1.333 125 S CA 0.821 58.864 58.200 -0.262 0.000 1.052 125 S CB 1.238 64.378 63.200 -0.100 0.000 0.884 125 S HN -0.311 7.928 8.310 -0.119 0.000 0.506 126 H N 0.914 119.943 119.070 -0.069 0.000 2.768 126 H HA 0.247 4.756 4.556 -0.079 0.000 0.371 126 H C -0.762 174.332 175.328 -0.389 0.000 1.151 126 H CA -1.069 54.886 56.048 -0.156 0.000 1.165 126 H CB 3.325 33.000 29.762 -0.146 0.000 1.722 126 H HN 0.172 8.321 8.280 -0.219 0.000 0.543 127 H N 3.424 122.325 119.070 -0.282 0.000 2.473 127 H HA 0.197 4.528 4.556 -0.375 0.000 0.327 127 H C -1.615 173.490 175.328 -0.370 0.000 1.105 127 H CA -1.060 54.789 56.048 -0.332 0.000 1.280 127 H CB 1.379 31.032 29.762 -0.182 0.000 1.450 127 H HN 0.155 8.466 8.280 0.050 0.000 0.492 128 H N 0.000 118.741 119.070 -0.549 0.000 2.539 128 H HA 0.000 4.417 4.556 -0.231 0.000 0.296 128 H CA 0.000 55.813 56.048 -0.392 0.000 1.023 128 H CB 0.000 29.655 29.762 -0.177 0.000 1.292 128 H HN 0.000 7.777 8.280 -0.839 0.000 0.496