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 2edz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAS TFNPRECKLS KQEGQNYGFF LRIEKDTDGH LIRVIEEGSP DATA SEQUENCE AEKAGLLDGD RVLRINGVFV DKEEHAQVVE LVRKSGNSVT LLVLDGDSYE DATA SEQUENCE KAVKNQVDLK ELDQ 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 4.184 119.882 115.700 -0.003 0.000 2.475 2 S HA 0.135 4.603 4.470 -0.005 0.000 0.249 2 S C -0.643 173.955 174.600 -0.005 0.000 1.298 2 S CA -0.203 57.995 58.200 -0.004 0.000 1.125 2 S CB 0.626 63.824 63.200 -0.003 0.000 1.054 2 S HN 0.103 8.412 8.310 -0.002 0.000 0.484 3 S N 4.246 119.942 115.700 -0.006 0.000 2.562 3 S HA 0.097 4.564 4.470 -0.006 0.000 0.275 3 S C 0.294 174.889 174.600 -0.008 0.000 1.281 3 S CA -0.144 58.052 58.200 -0.006 0.000 1.045 3 S CB 1.085 64.281 63.200 -0.006 0.000 0.962 3 S HN 0.147 8.454 8.310 -0.006 0.000 0.503 4 G N 1.312 110.108 108.800 -0.008 0.000 2.390 4 G HA2 0.123 4.077 3.960 -0.010 0.000 0.270 4 G HA3 0.123 4.078 3.960 -0.009 0.000 0.270 4 G C -0.692 174.201 174.900 -0.011 0.000 1.211 4 G CA -0.390 44.705 45.100 -0.009 0.000 0.842 4 G HN 0.127 8.412 8.290 -0.007 0.000 0.519 5 S N 2.054 117.746 115.700 -0.013 0.000 2.616 5 S HA 0.127 4.589 4.470 -0.013 0.000 0.277 5 S C -0.340 174.252 174.600 -0.014 0.000 1.234 5 S CA -0.201 57.990 58.200 -0.014 0.000 1.028 5 S CB 0.757 63.947 63.200 -0.017 0.000 0.988 5 S HN 0.138 8.440 8.310 -0.013 0.000 0.522 6 S N 2.251 117.942 115.700 -0.015 0.000 2.733 6 S HA 0.140 4.601 4.470 -0.016 0.000 0.294 6 S C -0.669 173.921 174.600 -0.017 0.000 1.149 6 S CA 0.525 58.717 58.200 -0.015 0.000 1.034 6 S CB 0.799 63.991 63.200 -0.013 0.000 1.015 6 S HN 0.303 8.605 8.310 -0.014 0.000 0.486 7 G N 4.874 113.663 108.800 -0.019 0.000 2.978 7 G HA2 -0.197 3.750 3.960 -0.022 0.000 0.193 7 G HA3 -0.197 3.752 3.960 -0.020 0.000 0.193 7 G C -1.047 173.838 174.900 -0.026 0.000 1.038 7 G CA -0.356 44.731 45.100 -0.021 0.000 1.103 7 G HN 0.157 8.435 8.290 -0.020 0.000 0.574 8 M N -0.383 119.199 119.600 -0.030 0.000 2.240 8 M HA -0.016 4.443 4.480 -0.034 0.000 0.317 8 M C -0.697 175.577 176.300 -0.043 0.000 1.087 8 M CA 0.260 55.538 55.300 -0.037 0.000 1.176 8 M CB 0.333 32.908 32.600 -0.041 0.000 1.439 8 M HN -0.487 7.786 8.290 -0.028 0.000 0.452 9 A N 0.818 123.608 122.820 -0.050 0.000 1.909 9 A HA 0.410 4.700 4.320 -0.049 0.000 0.210 9 A C -0.126 177.406 177.584 -0.087 0.000 1.273 9 A CA 1.167 53.170 52.037 -0.057 0.000 0.654 9 A CB 0.374 19.346 19.000 -0.046 0.000 0.945 9 A HN 0.717 8.837 8.150 -0.049 0.000 0.471 10 S N -2.234 113.397 115.700 -0.115 0.000 2.567 10 S HA 0.234 4.595 4.470 -0.182 0.000 0.270 10 S C -1.733 172.727 174.600 -0.233 0.000 1.152 10 S CA -0.135 57.945 58.200 -0.201 0.000 0.835 10 S CB 1.499 64.534 63.200 -0.274 0.000 1.115 10 S HN -0.315 7.940 8.310 -0.093 0.000 0.459 11 T N -0.827 113.537 114.554 -0.318 0.000 3.032 11 T HA 0.273 4.531 4.350 -0.153 0.000 0.312 11 T C -0.686 173.828 174.700 -0.310 0.000 1.078 11 T CA -0.462 61.500 62.100 -0.230 0.000 1.028 11 T CB 1.754 70.567 68.868 -0.092 0.000 1.091 11 T HN -0.090 7.943 8.240 -0.345 0.000 0.457 12 F N 2.906 122.849 119.950 -0.012 0.000 2.375 12 F HA 0.126 4.652 4.527 -0.002 0.000 0.317 12 F C -0.347 175.454 175.800 0.002 0.000 1.124 12 F CA -0.778 57.220 58.000 -0.003 0.000 1.050 12 F CB 1.388 40.388 39.000 0.000 0.000 1.314 12 F HN 0.067 8.489 8.300 0.204 0.000 0.511 13 N N 1.508 120.343 118.700 0.225 0.000 2.936 13 N HA 0.332 5.129 4.740 0.095 0.000 0.243 13 N C -1.724 173.850 175.510 0.108 0.000 1.149 13 N CA -1.442 51.681 53.050 0.121 0.000 0.914 13 N CB 0.110 38.646 38.487 0.082 0.000 1.179 13 N HN 0.266 8.821 8.380 0.291 0.000 0.502 14 P HA 0.015 4.477 4.420 0.069 0.000 0.272 14 P C -1.367 175.960 177.300 0.045 0.000 1.230 14 P CA -0.391 62.752 63.100 0.071 0.000 0.788 14 P CB 0.834 32.578 31.700 0.073 0.000 0.949 15 R N 0.972 121.490 120.500 0.030 0.000 2.295 15 R HA 0.261 4.609 4.340 0.013 0.000 0.324 15 R C -1.211 175.088 176.300 -0.002 0.000 0.968 15 R CA -1.540 54.566 56.100 0.011 0.000 0.837 15 R CB 1.850 32.150 30.300 0.000 0.000 1.133 15 R HN 0.257 8.547 8.270 0.033 0.000 0.450 16 E N 5.283 125.480 120.200 -0.005 0.000 2.349 16 E HA 0.205 4.668 4.350 -0.013 -0.121 0.265 16 E C -0.718 175.860 176.600 -0.038 0.000 1.064 16 E CA -0.364 56.027 56.400 -0.015 0.000 0.886 16 E CB 2.278 31.974 29.700 -0.006 0.000 1.036 16 E HN 0.283 8.643 8.360 -0.000 0.000 0.413 17 C N 2.043 121.309 119.300 -0.056 0.000 2.626 17 C HA 0.216 4.631 4.460 -0.075 0.000 0.310 17 C C -1.693 173.249 174.990 -0.080 0.000 1.191 17 C CA -1.312 57.654 59.018 -0.086 0.000 1.517 17 C CB 3.191 30.845 27.740 -0.145 0.000 2.102 17 C HN 0.120 8.321 8.230 -0.050 0.000 0.479 18 K N 4.202 124.559 120.400 -0.071 0.000 2.579 18 K HA 0.298 4.589 4.320 -0.049 0.000 0.225 18 K C -1.476 175.098 176.600 -0.044 0.000 0.992 18 K CA -1.091 55.168 56.287 -0.047 0.000 1.018 18 K CB 0.544 33.033 32.500 -0.019 0.000 1.249 18 K HN 0.253 8.461 8.250 -0.070 0.000 0.489 19 L N 3.745 124.921 121.223 -0.078 0.000 2.350 19 L HA 0.199 4.539 4.340 -0.000 0.000 0.275 19 L C -0.600 176.373 176.870 0.170 0.000 1.099 19 L CA -0.543 54.274 54.840 -0.037 0.000 0.808 19 L CB 1.801 43.636 42.059 -0.374 0.000 1.149 19 L HN 0.415 8.574 8.230 -0.118 0.000 0.442 20 S N -0.082 115.784 115.700 0.276 0.000 2.614 20 S HA 0.452 5.221 4.470 0.259 -0.143 0.288 20 S C -0.993 173.713 174.600 0.177 0.000 1.137 20 S CA -1.431 56.908 58.200 0.232 0.000 0.992 20 S CB 1.930 65.193 63.200 0.105 0.000 1.026 20 S HN 0.103 8.560 8.310 0.244 0.000 0.486 21 K N 4.206 124.626 120.400 0.034 0.000 2.495 21 K HA 0.308 4.580 4.320 -0.079 0.000 0.268 21 K C -2.035 174.484 176.600 -0.134 0.000 1.008 21 K CA -1.209 54.984 56.287 -0.157 0.000 0.882 21 K CB 2.846 35.010 32.500 -0.559 0.000 1.443 21 K HN 0.106 8.395 8.250 0.064 0.000 0.447 22 Q N -1.219 118.505 119.800 -0.126 0.000 2.221 22 Q HA 0.177 4.478 4.340 -0.065 0.000 0.242 22 Q C 0.302 176.238 176.000 -0.107 0.000 0.940 22 Q CA -1.024 54.726 55.803 -0.088 0.000 0.896 22 Q CB 1.712 30.415 28.738 -0.060 0.000 1.226 22 Q HN 0.161 8.351 8.270 -0.132 0.000 0.463 23 E N 0.905 121.062 120.200 -0.073 0.000 2.406 23 E HA -0.300 4.002 4.350 -0.080 0.000 0.258 23 E C 0.436 176.996 176.600 -0.067 0.000 1.043 23 E CA 1.231 57.590 56.400 -0.068 0.000 0.929 23 E CB -1.049 28.625 29.700 -0.042 0.000 0.969 23 E HN 0.385 8.712 8.360 -0.054 0.000 0.462 24 G N 5.334 114.086 108.800 -0.080 0.000 2.349 24 G HA2 -0.378 3.547 3.960 -0.058 0.000 0.213 24 G HA3 -0.378 3.551 3.960 -0.052 0.000 0.213 24 G C -0.023 174.828 174.900 -0.083 0.000 1.044 24 G CA -0.372 44.688 45.100 -0.067 0.000 0.633 24 G HN 0.536 8.769 8.290 -0.096 0.000 0.506 25 Q N 1.080 120.816 119.800 -0.106 0.000 2.471 25 Q HA 0.072 4.365 4.340 -0.079 0.000 0.223 25 Q C -1.314 174.578 176.000 -0.181 0.000 1.045 25 Q CA -0.332 55.401 55.803 -0.116 0.000 0.956 25 Q CB 1.144 29.815 28.738 -0.110 0.000 1.249 25 Q HN -0.256 7.868 8.270 -0.107 0.082 0.549 26 N N -1.881 116.726 118.700 -0.154 0.000 2.459 26 N HA 0.106 4.692 4.740 -0.256 0.000 0.288 26 N C -0.265 175.126 175.510 -0.198 0.000 1.186 26 N CA -0.673 52.262 53.050 -0.193 0.000 0.917 26 N CB 1.236 39.659 38.487 -0.108 0.000 1.219 26 N HN -0.092 8.228 8.380 -0.100 0.000 0.525 27 Y N -0.110 120.118 120.300 -0.120 0.000 2.286 27 Y HA -0.178 4.378 4.550 0.010 0.000 0.293 27 Y C 0.349 176.258 175.900 0.015 0.000 1.124 27 Y CA 2.336 60.424 58.100 -0.020 0.000 1.178 27 Y CB 0.768 39.266 38.460 0.063 0.000 1.010 27 Y HN 0.394 8.586 8.280 -0.146 0.000 0.536 28 G N -4.270 104.571 108.800 0.067 0.000 2.428 28 G HA2 -0.318 3.714 3.960 0.076 0.000 0.199 28 G HA3 -0.318 3.732 3.960 0.151 0.000 0.199 28 G C -1.507 173.459 174.900 0.109 0.000 1.005 28 G CA -0.094 45.063 45.100 0.094 0.000 0.671 28 G HN -0.183 8.273 8.290 -0.120 -0.238 0.485 29 F N -0.852 119.018 119.950 -0.133 0.000 2.509 29 F HA 0.993 5.779 4.527 0.091 -0.204 0.334 29 F C -1.887 173.713 175.800 -0.334 0.000 1.060 29 F CA -2.719 55.233 58.000 -0.081 0.000 0.997 29 F CB 2.482 41.457 39.000 -0.042 0.000 1.271 29 F HN -0.784 7.628 8.300 0.296 0.065 0.488 30 F N -0.924 118.870 119.950 -0.259 0.000 2.588 30 F HA 0.262 4.423 4.527 -0.610 0.000 0.310 30 F C -1.579 174.132 175.800 -0.148 0.000 1.082 30 F CA -1.206 56.585 58.000 -0.349 0.000 0.929 30 F CB 4.611 43.531 39.000 -0.133 0.000 1.254 30 F HN -0.385 8.115 8.300 0.334 0.000 0.455 31 L N 2.978 124.222 121.223 0.035 0.000 2.282 31 L HA 0.155 4.592 4.340 0.161 0.000 0.287 31 L C -0.410 176.476 176.870 0.026 0.000 1.075 31 L CA 0.163 55.063 54.840 0.100 0.000 0.839 31 L CB 0.149 42.261 42.059 0.089 0.000 1.219 31 L HN 0.262 8.490 8.230 -0.004 0.000 0.434 32 R N 4.164 124.669 120.500 0.009 0.000 2.902 32 R HA 0.420 4.600 4.340 -0.267 0.000 0.258 32 R C -2.211 174.046 176.300 -0.072 0.000 1.071 32 R CA -2.879 53.160 56.100 -0.103 0.000 1.024 32 R CB 3.812 34.087 30.300 -0.042 0.000 1.184 32 R HN 0.411 8.730 8.270 0.082 0.000 0.492 33 I N -3.768 116.734 120.570 -0.112 0.000 2.828 33 I HA 0.285 4.435 4.170 -0.033 0.000 0.302 33 I C -1.725 174.355 176.117 -0.062 0.000 1.101 33 I CA -2.006 59.254 61.300 -0.067 0.000 1.031 33 I CB 2.977 40.933 38.000 -0.073 0.000 1.231 33 I HN -0.076 8.042 8.210 -0.153 0.000 0.427 34 E N 3.186 123.353 120.200 -0.055 0.000 2.238 34 E HA 0.186 4.510 4.350 -0.044 0.000 0.267 34 E C -0.482 176.091 176.600 -0.045 0.000 0.887 34 E CA -2.417 53.955 56.400 -0.048 0.000 0.769 34 E CB 2.354 32.027 29.700 -0.045 0.000 1.187 34 E HN -0.001 8.323 8.360 -0.060 0.000 0.416 35 K N 6.492 126.870 120.400 -0.036 0.000 2.469 35 K HA -0.168 4.134 4.320 -0.030 0.000 0.274 35 K C -0.811 175.771 176.600 -0.030 0.000 0.983 35 K CA 0.854 57.123 56.287 -0.030 0.000 0.974 35 K CB -0.073 32.413 32.500 -0.023 0.000 0.913 35 K HN 0.390 8.619 8.250 -0.034 0.000 0.493 36 D N -0.703 119.681 120.400 -0.027 0.000 2.708 36 D HA -0.400 4.228 4.640 -0.020 0.000 0.236 36 D C -1.336 174.945 176.300 -0.031 0.000 1.146 36 D CA 1.615 55.601 54.000 -0.023 0.000 0.662 36 D CB -1.480 39.309 40.800 -0.018 0.000 1.059 36 D HN 0.489 8.844 8.370 -0.024 0.000 0.428 37 T N -0.499 114.029 114.554 -0.044 0.000 2.893 37 T HA 0.175 4.490 4.350 -0.058 0.000 0.293 37 T C -1.328 173.327 174.700 -0.075 0.000 1.027 37 T CA -0.375 61.687 62.100 -0.063 0.000 0.988 37 T CB 2.513 71.336 68.868 -0.076 0.000 1.043 37 T HN -0.558 7.647 8.240 -0.045 0.009 0.461 38 D N 4.557 124.908 120.400 -0.081 0.000 2.225 38 D HA 0.134 4.753 4.640 -0.035 0.000 0.249 38 D C -0.299 175.911 176.300 -0.150 0.000 1.052 38 D CA 0.333 54.303 54.000 -0.050 0.000 0.909 38 D CB 1.245 42.105 40.800 0.100 0.000 1.186 38 D HN -0.038 8.277 8.370 -0.091 0.000 0.431 39 G N -0.423 108.319 108.800 -0.098 0.000 2.593 39 G HA2 -0.327 3.554 3.960 -0.131 0.000 0.237 39 G HA3 -0.327 3.539 3.960 -0.157 0.000 0.237 39 G C -1.972 172.739 174.900 -0.315 0.000 1.312 39 G CA -0.177 44.825 45.100 -0.164 0.000 0.896 39 G HN 0.002 8.260 8.290 -0.052 0.000 0.574 40 H N 0.867 119.904 119.070 -0.054 0.000 2.573 40 H HA 0.235 4.767 4.556 -0.039 0.000 0.351 40 H C -1.258 174.040 175.328 -0.049 0.000 1.163 40 H CA -0.408 55.617 56.048 -0.037 0.000 1.205 40 H CB 2.681 32.443 29.762 0.001 0.000 1.605 40 H HN -0.070 8.218 8.280 0.013 0.000 0.525 41 L N 0.853 122.135 121.223 0.100 0.000 2.317 41 L HA 0.395 4.743 4.340 0.015 0.000 0.281 41 L C -1.361 175.561 176.870 0.088 0.000 1.024 41 L CA -1.191 53.675 54.840 0.044 0.000 0.810 41 L CB 2.069 44.129 42.059 0.001 0.000 1.240 41 L HN 0.412 8.719 8.230 0.128 0.000 0.427 42 I N 1.939 122.561 120.570 0.087 0.000 2.382 42 I HA 0.391 4.853 4.170 0.220 -0.160 0.285 42 I C -1.436 174.762 176.117 0.134 0.000 1.007 42 I CA -0.893 60.502 61.300 0.159 0.000 1.142 42 I CB 1.775 39.862 38.000 0.145 0.000 1.289 42 I HN 0.459 8.698 8.210 0.048 0.000 0.453 43 R N 7.475 128.072 120.500 0.161 0.000 2.912 43 R HA 0.329 4.730 4.340 0.102 0.000 0.262 43 R C -1.483 174.931 176.300 0.190 0.000 1.057 43 R CA -0.999 55.177 56.100 0.126 0.000 0.981 43 R CB 3.759 34.099 30.300 0.066 0.000 1.201 43 R HN -0.266 8.118 8.270 0.190 0.000 0.484 44 V N -3.107 116.894 119.914 0.146 0.000 6.246 44 V HA -0.309 3.882 4.120 0.119 0.000 0.339 44 V C -1.746 174.488 176.094 0.233 0.000 0.439 44 V CA 0.965 63.374 62.300 0.181 0.000 0.689 44 V CB -1.548 30.414 31.823 0.231 0.000 0.303 44 V HN 0.517 8.766 8.190 0.099 0.000 1.224 45 I N 1.098 121.769 120.570 0.169 0.000 2.278 45 I HA -0.094 4.202 4.170 0.210 0.000 0.300 45 I C -0.251 175.935 176.117 0.116 0.000 1.174 45 I CA -0.783 60.609 61.300 0.153 0.000 1.347 45 I CB -1.767 36.290 38.000 0.095 0.000 1.473 45 I HN -0.231 8.056 8.210 0.130 0.000 0.595 46 E N 6.445 126.726 120.200 0.135 0.000 2.485 46 E HA -0.262 4.142 4.350 0.090 0.000 0.266 46 E C -0.171 176.472 176.600 0.072 0.000 1.137 46 E CA 0.725 57.186 56.400 0.101 0.000 1.010 46 E CB 0.636 30.401 29.700 0.108 0.000 0.986 46 E HN -0.345 8.120 8.360 0.175 0.000 0.460 47 E N -0.657 119.576 120.200 0.055 0.000 2.343 47 E HA -0.106 4.267 4.350 0.037 0.000 0.269 47 E C 1.067 177.690 176.600 0.038 0.000 1.047 47 E CA 0.403 56.827 56.400 0.040 0.000 0.874 47 E CB 0.617 30.337 29.700 0.032 0.000 1.033 47 E HN 0.087 8.480 8.360 0.055 0.000 0.409 48 G N 2.578 111.396 108.800 0.031 0.000 2.233 48 G HA2 -0.309 3.665 3.960 0.023 0.000 0.270 48 G HA3 -0.309 3.667 3.960 0.026 0.000 0.270 48 G C -0.106 174.816 174.900 0.037 0.000 1.011 48 G CA 0.656 45.773 45.100 0.028 0.000 0.762 48 G HN 0.355 8.661 8.290 0.027 0.000 0.511 49 S N -0.202 115.526 115.700 0.047 0.000 2.610 49 S HA 0.293 4.802 4.470 0.064 0.000 0.273 49 S C -0.714 173.923 174.600 0.062 0.000 1.274 49 S CA -1.682 56.558 58.200 0.066 0.000 1.023 49 S CB 2.027 65.283 63.200 0.092 0.000 0.962 49 S HN -0.706 7.590 8.310 0.045 0.041 0.523 50 P HA -0.024 4.430 4.420 0.056 0.000 0.230 50 P C -0.265 177.069 177.300 0.058 0.000 1.158 50 P CA 1.300 64.454 63.100 0.090 0.000 0.769 50 P CB -0.139 31.653 31.700 0.153 0.000 0.807 51 A N -0.991 121.865 122.820 0.059 0.000 1.903 51 A HA -0.218 3.990 4.320 -0.187 0.000 0.213 51 A C 1.585 179.078 177.584 -0.152 0.000 1.185 51 A CA 2.406 54.390 52.037 -0.089 0.000 0.628 51 A CB -0.132 18.883 19.000 0.025 0.000 0.830 51 A HN -0.708 7.440 8.150 0.110 0.068 0.446 52 E N -1.400 118.765 120.200 -0.058 0.000 2.107 52 E HA -0.296 4.140 4.350 -0.091 -0.140 0.191 52 E C 2.133 178.702 176.600 -0.052 0.000 0.982 52 E CA 2.197 58.563 56.400 -0.057 0.000 0.809 52 E CB 0.130 29.823 29.700 -0.011 0.000 0.756 52 E HN -0.688 7.671 8.360 -0.001 0.000 0.459 53 K N -2.313 118.069 120.400 -0.031 0.000 2.228 53 K HA -0.243 4.068 4.320 -0.016 0.000 0.205 53 K C 0.916 177.492 176.600 -0.041 0.000 1.045 53 K CA 2.175 58.448 56.287 -0.024 0.000 0.931 53 K CB -0.389 32.107 32.500 -0.007 0.000 0.727 53 K HN -0.634 7.606 8.250 -0.016 0.000 0.458 54 A N -2.627 120.150 122.820 -0.071 0.000 2.503 54 A HA 0.059 4.343 4.320 -0.060 0.000 0.263 54 A C -0.367 177.165 177.584 -0.087 0.000 1.360 54 A CA -0.980 51.006 52.037 -0.085 0.000 0.969 54 A CB -0.501 18.423 19.000 -0.126 0.000 1.000 54 A HN -0.700 7.356 8.150 -0.088 0.042 0.530 55 G N -1.476 107.284 108.800 -0.065 0.000 2.233 55 G HA2 -0.386 3.549 3.960 -0.042 0.000 0.270 55 G HA3 -0.386 3.546 3.960 -0.047 0.000 0.270 55 G C -0.662 174.192 174.900 -0.077 0.000 1.011 55 G CA 0.728 45.794 45.100 -0.056 0.000 0.762 55 G HN -0.262 7.875 8.290 -0.054 0.120 0.511 56 L N -0.155 121.000 121.223 -0.113 0.000 2.361 56 L HA -0.133 4.119 4.340 -0.147 0.000 0.278 56 L C -0.976 175.839 176.870 -0.092 0.000 1.113 56 L CA 0.526 55.276 54.840 -0.150 0.000 0.849 56 L CB 0.158 42.053 42.059 -0.273 0.000 1.155 56 L HN -0.748 7.368 8.230 -0.117 0.043 0.452 57 L N 6.028 127.209 121.223 -0.070 0.000 2.286 57 L HA 0.257 4.580 4.340 -0.028 0.000 0.265 57 L C -1.264 175.591 176.870 -0.025 0.000 1.012 57 L CA -1.574 53.243 54.840 -0.037 0.000 0.818 57 L CB 3.735 45.776 42.059 -0.030 0.000 1.337 57 L HN -0.218 8.229 8.230 -0.078 -0.265 0.438 58 D N -1.774 118.622 120.400 -0.007 0.000 2.389 58 D HA 0.100 5.014 4.640 0.021 -0.261 0.247 58 D C 1.118 177.410 176.300 -0.013 0.000 1.128 58 D CA -0.274 53.729 54.000 0.005 0.000 0.884 58 D CB 0.188 40.995 40.800 0.011 0.000 1.194 58 D HN -0.107 8.260 8.370 -0.006 0.000 0.441 59 G N 5.398 114.191 108.800 -0.011 0.000 2.234 59 G HA2 -0.481 3.458 3.960 -0.035 0.000 0.260 59 G HA3 -0.481 3.451 3.960 -0.047 0.000 0.260 59 G C -0.252 174.613 174.900 -0.059 0.000 0.987 59 G CA 0.064 45.142 45.100 -0.038 0.000 0.625 59 G HN -0.110 8.186 8.290 0.010 0.000 0.532 60 D N 1.459 121.833 120.400 -0.044 0.000 2.531 60 D HA -0.245 4.355 4.640 -0.066 0.000 0.239 60 D C -0.217 176.056 176.300 -0.045 0.000 1.144 60 D CA 2.006 55.974 54.000 -0.053 0.000 0.869 60 D CB 0.139 40.908 40.800 -0.052 0.000 1.160 60 D HN -0.654 7.593 8.370 -0.031 0.105 0.484 61 R N 3.272 123.730 120.500 -0.070 0.000 2.221 61 R HA 0.255 4.832 4.340 -0.005 -0.240 0.327 61 R C -0.169 176.167 176.300 0.060 0.000 1.033 61 R CA -1.723 54.355 56.100 -0.037 0.000 0.887 61 R CB 1.086 31.264 30.300 -0.203 0.000 1.057 61 R HN 0.348 8.563 8.270 -0.092 0.000 0.455 62 V N 6.569 126.546 119.914 0.106 0.000 2.313 62 V HA 0.138 4.509 4.120 0.058 -0.216 0.252 62 V C -0.397 175.782 176.094 0.142 0.000 1.112 62 V CA -0.714 61.642 62.300 0.094 0.000 0.984 62 V CB -0.200 31.653 31.823 0.049 0.000 1.157 62 V HN 0.533 8.812 8.190 0.149 0.000 0.493 63 L N 5.743 127.058 121.223 0.154 0.000 1.991 63 L HA -0.337 4.138 4.340 0.225 0.000 0.221 63 L C 0.040 177.020 176.870 0.184 0.000 1.079 63 L CA 3.281 58.242 54.840 0.202 0.000 0.778 63 L CB -0.260 41.924 42.059 0.208 0.000 0.893 63 L HN 0.396 8.708 8.230 0.136 0.000 0.437 64 R N -8.313 112.280 120.500 0.155 0.000 2.725 64 R HA 0.383 4.888 4.340 0.118 -0.093 0.277 64 R C -2.104 174.235 176.300 0.065 0.000 0.987 64 R CA -1.696 54.487 56.100 0.137 0.000 0.901 64 R CB 3.556 33.970 30.300 0.191 0.000 1.207 64 R HN -0.852 7.494 8.270 0.127 0.000 0.463 65 I N 1.597 122.192 120.570 0.041 0.000 2.339 65 I HA 0.043 4.214 4.170 0.002 0.000 0.290 65 I C -0.085 176.043 176.117 0.020 0.000 0.994 65 I CA -3.297 58.009 61.300 0.011 0.000 1.191 65 I CB 1.344 39.333 38.000 -0.019 0.000 1.343 65 I HN 0.527 8.675 8.210 0.050 0.091 0.458 66 N N 8.622 127.328 118.700 0.010 0.000 2.693 66 N HA -0.352 4.440 4.740 0.006 -0.048 0.249 66 N C -0.673 174.853 175.510 0.027 0.000 1.119 66 N CA 1.791 54.849 53.050 0.014 0.000 0.717 66 N CB -0.286 38.210 38.487 0.016 0.000 1.071 66 N HN 1.035 9.322 8.380 -0.002 0.092 0.555 67 G N -4.008 104.815 108.800 0.038 0.000 2.165 67 G HA2 -0.287 3.706 3.960 0.055 0.000 0.226 67 G HA3 -0.287 3.696 3.960 0.039 0.000 0.226 67 G C -1.768 173.173 174.900 0.068 0.000 1.035 67 G CA 0.172 45.302 45.100 0.049 0.000 0.744 67 G HN 0.187 8.466 8.290 0.037 0.034 0.501 68 V N -1.595 118.370 119.914 0.086 0.000 2.612 68 V HA 0.110 4.303 4.120 0.122 0.000 0.301 68 V C -1.105 175.090 176.094 0.168 0.000 1.059 68 V CA -1.420 60.947 62.300 0.112 0.000 0.886 68 V CB 2.959 34.826 31.823 0.073 0.000 1.007 68 V HN -0.641 7.580 8.190 0.077 0.016 0.426 69 F N 8.979 128.952 119.950 0.037 0.000 2.546 69 F HA -0.177 4.383 4.527 0.055 0.000 0.388 69 F C 0.034 175.874 175.800 0.067 0.000 1.051 69 F CA 0.536 58.565 58.000 0.049 0.000 1.130 69 F CB -0.376 38.647 39.000 0.038 0.000 1.044 69 F HN 0.578 9.065 8.300 0.312 0.000 0.553 70 V N 3.701 123.447 119.914 -0.279 0.000 2.699 70 V HA 0.377 4.420 4.120 -0.129 0.000 0.311 70 V C -1.064 174.880 176.094 -0.250 0.000 1.160 70 V CA -1.145 61.050 62.300 -0.175 0.000 1.313 70 V CB 0.706 32.522 31.823 -0.012 0.000 1.553 70 V HN -0.111 7.931 8.190 -0.246 0.000 0.630 71 D N 2.278 122.231 120.400 -0.744 0.000 2.269 71 D HA -0.064 4.345 4.640 -0.386 0.000 0.220 71 D C 0.988 177.130 176.300 -0.263 0.000 0.962 71 D CA 2.918 56.576 54.000 -0.570 0.000 0.884 71 D CB 0.561 40.846 40.800 -0.857 0.000 1.023 71 D HN -0.110 7.543 8.370 -1.195 0.000 0.484 72 K N -1.110 119.177 120.400 -0.189 0.000 2.314 72 K HA 0.000 4.290 4.320 -0.051 0.000 0.198 72 K C -0.075 176.511 176.600 -0.023 0.000 1.045 72 K CA 0.088 56.342 56.287 -0.056 0.000 0.988 72 K CB 0.192 32.698 32.500 0.011 0.000 0.783 72 K HN -0.060 8.030 8.250 -0.265 0.000 0.484 73 E N -0.361 119.827 120.200 -0.020 0.000 2.442 73 E HA -0.159 4.205 4.350 0.023 0.000 0.260 73 E C -0.514 176.125 176.600 0.064 0.000 1.148 73 E CA 0.402 56.818 56.400 0.026 0.000 0.976 73 E CB 0.449 30.167 29.700 0.030 0.000 0.967 73 E HN -0.143 8.144 8.360 -0.068 0.032 0.454 74 E N -1.056 119.183 120.200 0.066 0.000 2.283 74 E HA 0.012 4.423 4.350 0.102 0.000 0.267 74 E C 0.889 177.577 176.600 0.147 0.000 1.045 74 E CA -1.038 55.418 56.400 0.094 0.000 0.884 74 E CB 1.196 30.929 29.700 0.054 0.000 1.106 74 E HN 0.107 8.494 8.360 0.044 0.000 0.408 75 H N 3.109 122.237 119.070 0.096 0.000 2.431 75 H HA -0.359 4.284 4.556 0.145 0.000 0.297 75 H C 0.803 176.150 175.328 0.031 0.000 1.115 75 H CA 3.483 59.587 56.048 0.092 0.000 1.277 75 H CB -0.146 29.663 29.762 0.078 0.000 1.372 75 H HN 0.567 9.002 8.280 0.258 0.000 0.516 76 A N -3.221 119.489 122.820 -0.183 0.000 1.970 76 A HA -0.119 3.947 4.320 -0.424 0.000 0.216 76 A C 2.667 180.174 177.584 -0.129 0.000 1.170 76 A CA 2.659 54.551 52.037 -0.242 0.000 0.645 76 A CB -0.883 18.037 19.000 -0.133 0.000 0.816 76 A HN 0.310 8.411 8.150 -0.029 0.032 0.447 77 Q N -1.478 118.289 119.800 -0.054 0.000 2.167 77 Q HA -0.240 4.082 4.340 -0.031 0.000 0.202 77 Q C 2.412 178.389 176.000 -0.038 0.000 0.970 77 Q CA 2.391 58.178 55.803 -0.028 0.000 0.855 77 Q CB -0.268 28.473 28.738 0.004 0.000 0.911 77 Q HN -0.098 8.031 8.270 -0.023 0.128 0.438 78 V N 0.514 120.397 119.914 -0.051 0.000 2.249 78 V HA -0.484 3.597 4.120 -0.064 0.000 0.239 78 V C 1.368 177.415 176.094 -0.079 0.000 1.038 78 V CA 3.876 66.128 62.300 -0.081 0.000 1.005 78 V CB -0.023 31.690 31.823 -0.183 0.000 0.646 78 V HN -0.528 7.626 8.190 -0.033 0.016 0.455 79 V N -0.083 119.771 119.914 -0.100 0.000 2.277 79 V HA -0.652 3.432 4.120 -0.060 0.000 0.255 79 V C 1.391 177.442 176.094 -0.071 0.000 1.074 79 V CA 4.052 66.296 62.300 -0.094 0.000 1.058 79 V CB -0.117 31.598 31.823 -0.180 0.000 0.656 79 V HN -0.634 7.489 8.190 -0.112 0.000 0.449 80 E N -1.010 119.143 120.200 -0.078 0.000 2.038 80 E HA -0.316 4.008 4.350 -0.044 0.000 0.195 80 E C 2.408 178.993 176.600 -0.025 0.000 1.000 80 E CA 3.223 59.594 56.400 -0.048 0.000 0.803 80 E CB -0.420 29.253 29.700 -0.046 0.000 0.750 80 E HN -0.766 7.528 8.360 -0.104 0.003 0.448 81 L N -1.052 120.157 121.223 -0.023 0.000 2.043 81 L HA -0.353 3.986 4.340 -0.001 0.000 0.212 81 L C 2.611 179.484 176.870 0.004 0.000 1.075 81 L CA 2.865 57.700 54.840 -0.007 0.000 0.752 81 L CB -0.239 41.815 42.059 -0.008 0.000 0.891 81 L HN -0.656 7.489 8.230 -0.034 0.065 0.432 82 V N -3.767 116.147 119.914 -0.001 0.000 2.568 82 V HA -0.356 3.780 4.120 0.027 0.000 0.253 82 V C 2.199 178.329 176.094 0.059 0.000 1.072 82 V CA 3.031 65.345 62.300 0.024 0.000 1.084 82 V CB -1.174 30.654 31.823 0.008 0.000 0.676 82 V HN -0.004 8.166 8.190 -0.019 0.009 0.469 83 R N -1.620 118.898 120.500 0.031 0.000 2.052 83 R HA -0.267 4.105 4.340 0.052 0.000 0.226 83 R C 2.567 178.886 176.300 0.032 0.000 1.145 83 R CA 3.302 59.421 56.100 0.032 0.000 0.952 83 R CB -0.003 30.299 30.300 0.004 0.000 0.847 83 R HN -0.225 7.894 8.270 0.007 0.156 0.431 84 K N -1.204 119.207 120.400 0.019 0.000 2.280 84 K HA -0.278 4.051 4.320 0.015 0.000 0.202 84 K C 1.809 178.426 176.600 0.028 0.000 1.047 84 K CA 2.240 58.538 56.287 0.018 0.000 0.942 84 K CB -0.947 31.560 32.500 0.011 0.000 0.739 84 K HN -0.453 7.803 8.250 0.011 0.000 0.457 85 S N 0.025 115.748 115.700 0.038 0.000 2.381 85 S HA -0.322 4.168 4.470 0.034 0.000 0.230 85 S C 0.526 175.158 174.600 0.054 0.000 1.052 85 S CA 2.718 60.946 58.200 0.045 0.000 1.068 85 S CB 0.604 63.837 63.200 0.055 0.000 0.918 85 S HN -0.245 8.046 8.310 0.037 0.041 0.448 86 G N -1.017 107.823 108.800 0.068 0.000 2.353 86 G HA2 -0.188 3.796 3.960 0.039 0.000 0.615 86 G HA3 -0.188 3.803 3.960 0.051 0.000 0.615 86 G C -1.327 173.627 174.900 0.090 0.000 1.280 86 G CA -0.793 44.342 45.100 0.060 0.000 1.000 86 G HN -0.655 7.676 8.290 0.076 0.005 0.516 87 N N 0.731 119.466 118.700 0.058 0.000 2.192 87 N HA -0.315 4.427 4.740 0.003 0.000 0.188 87 N C -0.558 175.044 175.510 0.154 0.000 1.013 87 N CA 2.392 55.473 53.050 0.052 0.000 0.863 87 N CB 0.422 38.922 38.487 0.022 0.000 0.990 87 N HN 0.239 8.642 8.380 0.039 0.000 0.430 88 S N -2.547 113.243 115.700 0.150 0.000 2.478 88 S HA 0.486 5.298 4.470 0.254 -0.190 0.312 88 S C -1.413 173.261 174.600 0.124 0.000 1.094 88 S CA -0.600 57.699 58.200 0.165 0.000 1.081 88 S CB 2.390 65.642 63.200 0.087 0.000 1.007 88 S HN -0.458 7.890 8.310 0.102 0.024 0.475 89 V N 5.246 125.200 119.914 0.067 0.000 2.628 89 V HA 0.268 4.396 4.120 0.013 0.000 0.306 89 V C -1.292 174.750 176.094 -0.086 0.000 1.045 89 V CA -2.250 60.029 62.300 -0.034 0.000 0.905 89 V CB 3.529 35.275 31.823 -0.129 0.000 0.997 89 V HN 0.180 8.406 8.190 0.060 0.000 0.436 90 T N 7.410 121.933 114.554 -0.053 0.000 2.855 90 T HA 0.727 5.268 4.350 -0.075 -0.236 0.281 90 T C -1.151 173.514 174.700 -0.059 0.000 1.007 90 T CA -0.869 61.199 62.100 -0.055 0.000 1.009 90 T CB 1.805 70.660 68.868 -0.021 0.000 0.983 90 T HN 0.235 8.459 8.240 -0.027 0.000 0.455 91 L N 3.688 124.864 121.223 -0.078 0.000 2.445 91 L HA 0.561 5.018 4.340 -0.036 -0.139 0.262 91 L C -1.987 174.856 176.870 -0.045 0.000 0.974 91 L CA -1.092 53.707 54.840 -0.069 0.000 0.822 91 L CB 4.310 46.289 42.059 -0.134 0.000 1.339 91 L HN -0.077 8.101 8.230 -0.088 0.000 0.409 92 L N 1.429 122.648 121.223 -0.006 0.000 2.295 92 L HA 0.573 5.121 4.340 0.001 -0.207 0.281 92 L C -1.013 175.872 176.870 0.026 0.000 1.018 92 L CA -1.100 53.750 54.840 0.016 0.000 0.841 92 L CB 1.306 43.395 42.059 0.050 0.000 1.218 92 L HN -0.180 8.055 8.230 0.009 0.000 0.424 93 V N -1.156 118.761 119.914 0.004 0.000 2.427 93 V HA 0.999 5.413 4.120 0.025 -0.279 0.286 93 V C -1.546 174.566 176.094 0.030 0.000 1.034 93 V CA -2.893 59.412 62.300 0.008 0.000 0.893 93 V CB 1.962 33.766 31.823 -0.031 0.000 0.982 93 V HN 0.679 8.862 8.190 -0.011 0.000 0.452 94 L N 4.427 125.684 121.223 0.056 0.000 2.330 94 L HA 0.457 4.827 4.340 0.049 0.000 0.271 94 L C -1.114 175.783 176.870 0.045 0.000 1.013 94 L CA -1.401 53.477 54.840 0.065 0.000 0.816 94 L CB 3.968 46.092 42.059 0.108 0.000 1.287 94 L HN -0.410 7.861 8.230 0.067 0.000 0.435 95 D N 2.118 122.541 120.400 0.038 0.000 2.341 95 D HA -0.033 4.614 4.640 0.011 0.000 0.245 95 D C 1.275 177.595 176.300 0.033 0.000 1.106 95 D CA -0.257 53.759 54.000 0.027 0.000 0.905 95 D CB 1.914 42.735 40.800 0.035 0.000 1.202 95 D HN 0.109 8.503 8.370 0.040 0.000 0.426 96 G N 2.973 111.778 108.800 0.008 0.000 2.553 96 G HA2 -0.421 3.525 3.960 -0.023 0.000 0.218 96 G HA3 -0.421 3.532 3.960 -0.011 0.000 0.218 96 G C 1.005 175.932 174.900 0.045 0.000 1.195 96 G CA 2.447 47.550 45.100 0.005 0.000 0.779 96 G HN 0.646 8.934 8.290 -0.003 0.000 0.577 97 D N 1.933 122.357 120.400 0.039 0.000 2.127 97 D HA -0.365 4.417 4.640 0.048 -0.114 0.190 97 D C 2.677 179.009 176.300 0.054 0.000 1.000 97 D CA 3.411 57.442 54.000 0.051 0.000 0.839 97 D CB -0.665 40.167 40.800 0.054 0.000 0.955 97 D HN -0.351 8.113 8.370 0.030 -0.076 0.446 98 S N 1.088 116.813 115.700 0.042 0.000 2.359 98 S HA -0.347 4.178 4.470 0.091 0.000 0.222 98 S C 2.039 176.473 174.600 -0.277 0.000 1.038 98 S CA 3.275 61.441 58.200 -0.058 0.000 1.051 98 S CB -0.268 62.904 63.200 -0.048 0.000 0.944 98 S HN -0.756 7.780 8.310 0.053 -0.195 0.433 99 Y N 2.561 122.697 120.300 -0.274 0.000 2.040 99 Y HA -0.574 3.766 4.550 -0.349 0.000 0.275 99 Y C 1.626 177.421 175.900 -0.174 0.000 1.171 99 Y CA 3.927 61.878 58.100 -0.248 0.000 1.123 99 Y CB -0.030 38.348 38.460 -0.137 0.000 0.963 99 Y HN 0.308 8.612 8.280 0.040 0.000 0.493 100 E N -1.944 118.361 120.200 0.175 0.000 2.049 100 E HA -0.583 3.876 4.350 0.182 0.000 0.198 100 E C 2.340 178.956 176.600 0.027 0.000 1.007 100 E CA 3.274 59.743 56.400 0.116 0.000 0.809 100 E CB -0.386 29.366 29.700 0.086 0.000 0.749 100 E HN 0.152 8.624 8.360 0.187 0.000 0.450 101 K N -1.179 119.235 120.400 0.023 0.000 2.211 101 K HA -0.346 4.017 4.320 0.072 0.000 0.204 101 K C 2.319 178.953 176.600 0.057 0.000 1.047 101 K CA 2.867 59.197 56.287 0.071 0.000 0.935 101 K CB -0.052 32.551 32.500 0.172 0.000 0.728 101 K HN -0.149 8.119 8.250 0.029 0.000 0.452 102 A N -0.746 121.998 122.820 -0.126 0.000 1.843 102 A HA -0.109 4.258 4.320 0.079 0.000 0.213 102 A C 2.042 179.547 177.584 -0.132 0.000 1.202 102 A CA 2.834 54.769 52.037 -0.171 0.000 0.607 102 A CB -0.602 18.054 19.000 -0.574 0.000 0.847 102 A HN -0.228 7.625 8.150 -0.247 0.149 0.445 103 V N -1.944 117.847 119.914 -0.206 0.000 2.828 103 V HA -0.352 3.692 4.120 -0.126 0.000 0.260 103 V C 1.161 177.240 176.094 -0.026 0.000 1.101 103 V CA 2.581 64.813 62.300 -0.113 0.000 1.123 103 V CB 0.006 31.800 31.823 -0.049 0.000 0.704 103 V HN 0.095 8.105 8.190 -0.301 0.000 0.493 104 K N -1.099 119.297 120.400 -0.006 0.000 2.166 104 K HA -0.060 4.270 4.320 0.017 0.000 0.201 104 K C 0.814 177.427 176.600 0.022 0.000 1.052 104 K CA 1.100 57.397 56.287 0.017 0.000 0.969 104 K CB 0.100 32.618 32.500 0.030 0.000 0.761 104 K HN -0.415 7.668 8.250 -0.016 0.157 0.459 105 N N -2.697 116.023 118.700 0.032 0.000 2.268 105 N HA 0.049 4.808 4.740 0.031 0.000 0.204 105 N C -0.889 174.638 175.510 0.028 0.000 1.124 105 N CA -0.321 52.753 53.050 0.040 0.000 0.838 105 N CB -0.091 38.439 38.487 0.072 0.000 0.994 105 N HN -0.785 7.515 8.380 0.034 0.100 0.489 106 Q N -4.897 114.910 119.800 0.011 0.000 2.435 106 Q HA -0.428 3.906 4.340 -0.009 0.000 0.286 106 Q C -1.483 174.521 176.000 0.007 0.000 1.229 106 Q CA 0.762 56.566 55.803 0.002 0.000 0.884 106 Q CB -2.314 26.427 28.738 0.006 0.000 1.245 106 Q HN -0.310 7.872 8.270 0.004 0.091 0.488 107 V N -0.119 119.809 119.914 0.023 0.000 2.488 107 V HA -0.146 3.994 4.120 0.033 0.000 0.277 107 V C -0.201 175.900 176.094 0.011 0.000 1.046 107 V CA 0.525 62.856 62.300 0.052 0.000 0.986 107 V CB 0.570 32.501 31.823 0.179 0.000 0.989 107 V HN -0.620 7.571 8.190 0.023 0.013 0.475 108 D N 7.484 127.873 120.400 -0.018 0.000 2.455 108 D HA -0.175 4.403 4.640 -0.103 0.000 0.265 108 D C 0.193 176.438 176.300 -0.090 0.000 1.284 108 D CA 1.349 55.298 54.000 -0.085 0.000 0.944 108 D CB -0.266 40.470 40.800 -0.107 0.000 1.121 108 D HN 0.269 8.631 8.370 -0.012 0.000 0.525 109 L N 3.385 124.537 121.223 -0.119 0.000 2.162 109 L HA -0.184 4.141 4.340 -0.025 0.000 0.205 109 L C 1.495 178.281 176.870 -0.140 0.000 1.086 109 L CA 2.478 57.275 54.840 -0.071 0.000 0.778 109 L CB 0.158 42.201 42.059 -0.027 0.000 0.928 109 L HN -0.076 8.088 8.230 -0.110 0.000 0.446 110 K N -2.038 117.993 120.400 -0.615 0.000 2.173 110 K HA -0.361 3.683 4.320 -0.461 0.000 0.207 110 K C 0.357 176.754 176.600 -0.339 0.000 1.046 110 K CA 2.682 58.378 56.287 -0.985 0.000 0.929 110 K CB -1.071 30.073 32.500 -2.260 0.000 0.720 110 K HN 0.007 7.777 8.250 -0.799 0.000 0.453 111 E N -2.740 117.307 120.200 -0.254 0.000 2.118 111 E HA -0.225 4.053 4.350 -0.119 0.000 0.195 111 E C 0.633 177.208 176.600 -0.042 0.000 0.992 111 E CA 0.978 57.307 56.400 -0.119 0.000 0.804 111 E CB -0.189 29.458 29.700 -0.087 0.000 0.741 111 E HN -0.389 7.768 8.360 -0.297 0.025 0.458 112 L N -0.421 120.797 121.223 -0.007 0.000 2.771 112 L HA -0.290 4.083 4.340 0.054 0.000 0.278 112 L C -1.316 175.577 176.870 0.039 0.000 1.175 112 L CA 0.953 55.819 54.840 0.044 0.000 0.973 112 L CB -0.533 41.573 42.059 0.078 0.000 1.286 112 L HN -0.500 7.595 8.230 -0.023 0.121 0.481 113 D N -1.037 119.381 120.400 0.031 0.000 2.375 113 D HA 0.169 4.829 4.640 0.035 0.000 0.259 113 D C -0.900 175.415 176.300 0.026 0.000 1.235 113 D CA -1.434 52.582 54.000 0.027 0.000 0.924 113 D CB 0.566 41.375 40.800 0.015 0.000 1.143 113 D HN -0.208 8.179 8.370 0.029 0.000 0.529 114 Q N 0.000 119.819 119.800 0.031 0.000 2.315 114 Q HA 0.000 4.357 4.340 0.028 0.000 0.214 114 Q CA 0.000 55.818 55.803 0.026 0.000 1.022 114 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 114 Q HN 0.000 8.292 8.270 0.037 0.000 0.481