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 1d4b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEYLSALNPS DLLRSVSNIS SEFGRRVWTS APPPQRPFRV CDHKRTIRKG DATA SEQUENCE LTAATRQELL AKALETLLLN GVLTLVLEED GTAVDSEDFF QLLEDDTCLM DATA SEQUENCE VLQSGQSWSP TRSGVLHHHH HH 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 4.493 4.480 0.022 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 E N 0.564 120.789 120.200 0.043 0.000 2.803 2 E HA 0.086 4.483 4.350 0.079 0.000 0.250 2 E C -0.692 175.981 176.600 0.122 0.000 1.102 2 E CA -0.239 56.206 56.400 0.075 0.000 1.017 2 E CB 0.768 30.504 29.700 0.059 0.000 1.346 2 E HN -0.605 7.772 8.360 0.028 0.000 0.532 3 Y N -0.061 120.239 120.300 0.000 0.000 2.159 3 Y HA -0.182 4.368 4.550 0.000 0.000 0.285 3 Y C -0.240 175.660 175.900 0.000 0.000 1.106 3 Y CA 1.734 59.834 58.100 0.000 0.000 1.095 3 Y CB 0.081 38.541 38.460 0.000 0.000 1.015 3 Y HN 0.227 8.649 8.280 0.236 0.000 0.491 4 L N -3.227 117.910 121.223 -0.143 0.000 2.738 4 L HA 0.253 4.411 4.340 -0.303 0.000 0.175 4 L C -0.943 175.887 176.870 -0.066 0.000 1.125 4 L CA 0.211 54.917 54.840 -0.223 0.000 0.857 4 L CB 0.989 42.905 42.059 -0.238 0.000 1.300 4 L HN -0.262 8.046 8.230 0.131 0.000 0.499 5 S N -1.139 114.561 115.700 0.000 0.000 2.566 5 S HA 0.211 4.680 4.470 -0.001 0.000 0.273 5 S C -1.118 173.501 174.600 0.031 0.000 1.157 5 S CA -0.221 57.984 58.200 0.008 0.000 0.938 5 S CB 1.829 65.029 63.200 -0.000 0.000 1.087 5 S HN -0.394 7.941 8.310 0.042 0.000 0.474 6 A N 4.592 127.427 122.820 0.025 0.000 1.999 6 A HA 0.176 4.517 4.320 0.035 0.000 0.200 6 A C -0.151 177.444 177.584 0.018 0.000 1.363 6 A CA 1.151 53.205 52.037 0.028 0.000 0.844 6 A CB 0.418 19.435 19.000 0.029 0.000 0.954 6 A HN 0.359 8.519 8.150 0.017 0.000 0.481 7 L N -0.751 120.480 121.223 0.013 0.000 2.416 7 L HA 0.125 4.471 4.340 0.009 0.000 0.274 7 L C -1.845 175.029 176.870 0.006 0.000 1.435 7 L CA -0.373 54.472 54.840 0.009 0.000 0.668 7 L CB 0.797 42.861 42.059 0.009 0.000 0.928 7 L HN -0.435 7.802 8.230 0.012 0.000 0.519 8 N N 1.286 119.988 118.700 0.004 0.000 2.416 8 N HA 0.157 4.897 4.740 0.000 0.000 0.246 8 N C -0.016 175.495 175.510 0.001 0.000 1.260 8 N CA -0.726 52.324 53.050 0.001 0.000 0.897 8 N CB 0.391 38.877 38.487 -0.002 0.000 1.110 8 N HN -0.305 8.078 8.380 0.005 0.000 0.439 9 P HA -0.033 4.387 4.420 0.001 0.000 0.214 9 P C -0.910 176.390 177.300 -0.001 0.000 1.162 9 P CA 0.944 64.044 63.100 0.000 0.000 0.871 9 P CB 0.413 32.113 31.700 -0.000 0.000 0.783 10 S N -1.460 114.239 115.700 -0.002 0.000 2.494 10 S HA -0.079 4.390 4.470 -0.002 0.000 0.312 10 S C -0.718 173.881 174.600 -0.002 0.000 1.121 10 S CA 0.729 58.928 58.200 -0.002 0.000 1.068 10 S CB -0.430 62.768 63.200 -0.003 0.000 1.141 10 S HN -0.208 8.101 8.310 -0.002 0.000 0.527 11 D N 5.695 126.095 120.400 -0.001 0.000 2.151 11 D HA 0.123 4.762 4.640 -0.002 0.000 0.260 11 D C -0.753 175.547 176.300 0.000 0.000 1.358 11 D CA 0.941 54.941 54.000 -0.001 0.000 1.309 11 D CB 1.324 42.124 40.800 -0.000 0.000 2.149 11 D HN 0.015 8.385 8.370 -0.001 0.000 0.379 12 L N 0.459 121.683 121.223 0.001 0.000 3.320 12 L HA 0.256 4.597 4.340 0.001 0.000 0.331 12 L C -0.118 176.752 176.870 0.001 0.000 1.306 12 L CA 0.012 54.853 54.840 0.001 0.000 0.892 12 L CB 1.478 43.538 42.059 0.002 0.000 1.337 12 L HN 0.099 8.330 8.230 0.001 0.000 0.604 13 L N 2.226 123.449 121.223 0.001 0.000 2.583 13 L HA 0.072 4.413 4.340 0.001 0.000 0.239 13 L C -0.884 175.986 176.870 0.000 0.000 1.347 13 L CA 0.654 55.494 54.840 0.000 0.000 1.246 13 L CB -1.530 40.529 42.059 0.000 0.000 1.496 13 L HN 0.380 8.610 8.230 0.000 0.000 0.413 14 R N -1.064 119.437 120.500 0.000 0.000 2.569 14 R HA 0.153 4.492 4.340 -0.000 0.000 0.429 14 R C -0.251 176.049 176.300 -0.000 0.000 0.994 14 R CA -0.342 55.758 56.100 -0.000 0.000 1.089 14 R CB -0.127 30.172 30.300 -0.000 0.000 1.420 14 R HN -0.110 8.096 8.270 0.000 0.065 0.615 15 S N 1.465 117.165 115.700 -0.000 0.000 2.681 15 S HA 0.091 4.561 4.470 -0.000 0.000 0.270 15 S C -0.155 174.445 174.600 -0.001 0.000 1.209 15 S CA -0.434 57.766 58.200 -0.000 0.000 0.988 15 S CB 1.054 64.255 63.200 0.000 0.000 1.006 15 S HN -0.110 8.200 8.310 0.000 0.000 0.558 16 V N 2.004 121.917 119.914 -0.001 0.000 2.327 16 V HA 0.061 4.180 4.120 -0.001 0.000 0.272 16 V C -0.867 175.227 176.094 -0.001 0.000 1.019 16 V CA 0.071 62.370 62.300 -0.001 0.000 0.814 16 V CB 0.219 32.040 31.823 -0.002 0.000 1.040 16 V HN 0.151 8.341 8.190 -0.001 0.000 0.440 17 S N 6.835 122.535 115.700 -0.001 0.000 2.464 17 S HA 0.130 4.600 4.470 -0.000 0.000 0.313 17 S C -0.550 174.050 174.600 -0.000 0.000 1.078 17 S CA 0.287 58.486 58.200 -0.000 0.000 1.096 17 S CB 0.113 63.313 63.200 0.001 0.000 1.032 17 S HN 0.459 8.769 8.310 -0.000 0.000 0.498 18 N N 5.580 124.279 118.700 -0.001 0.000 2.497 18 N HA 0.132 4.872 4.740 -0.001 0.000 0.284 18 N C -0.797 174.713 175.510 -0.001 0.000 1.459 18 N CA 0.074 53.123 53.050 -0.002 0.000 0.899 18 N CB 0.791 39.276 38.487 -0.003 0.000 1.316 18 N HN 0.398 8.778 8.380 -0.002 0.000 0.500 19 I N 0.825 121.395 120.570 0.001 0.000 2.553 19 I HA -0.054 4.117 4.170 0.000 0.000 0.295 19 I C -0.862 175.258 176.117 0.005 0.000 1.128 19 I CA -0.355 60.947 61.300 0.002 0.000 2.128 19 I CB -1.075 36.928 38.000 0.005 0.000 1.543 19 I HN -0.217 7.936 8.210 0.001 0.058 0.970 20 S N 5.159 120.861 115.700 0.003 0.000 2.617 20 S HA 0.015 4.490 4.470 0.007 0.000 0.255 20 S C -0.792 173.815 174.600 0.013 0.000 1.318 20 S CA 0.270 58.474 58.200 0.006 0.000 0.978 20 S CB 0.640 63.841 63.200 0.002 0.000 0.961 20 S HN 0.115 8.365 8.310 -0.000 0.059 0.582 21 S N 0.461 116.173 115.700 0.019 0.000 2.454 21 S HA 0.336 4.833 4.470 0.045 0.000 0.306 21 S C -1.815 172.810 174.600 0.042 0.000 1.100 21 S CA -0.618 57.604 58.200 0.037 0.000 1.087 21 S CB 0.040 63.261 63.200 0.036 0.000 1.019 21 S HN 0.012 8.331 8.310 0.015 0.000 0.480 22 E N 3.851 124.089 120.200 0.063 0.000 2.422 22 E HA 0.224 4.612 4.350 0.064 0.000 0.289 22 E C -2.008 174.658 176.600 0.111 0.000 0.985 22 E CA 0.083 56.518 56.400 0.058 0.000 0.812 22 E CB 0.906 30.605 29.700 -0.002 0.000 1.226 22 E HN 0.249 8.658 8.360 0.083 0.000 0.419 23 F N 3.790 123.722 119.950 -0.030 0.000 3.355 23 F HA 0.152 4.661 4.527 -0.028 0.000 0.418 23 F C -0.856 174.917 175.800 -0.045 0.000 1.094 23 F CA 0.855 58.835 58.000 -0.032 0.000 1.327 23 F CB 0.220 39.203 39.000 -0.028 0.000 2.583 23 F HN 0.194 8.586 8.300 0.153 0.000 0.694 24 G N 3.577 112.449 108.800 0.119 0.000 3.277 24 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.684 24 G HA3 -0.297 3.732 3.960 0.116 0.000 0.684 24 G C -1.024 173.883 174.900 0.012 0.000 0.923 24 G CA 0.093 45.230 45.100 0.063 0.000 0.779 24 G HN 0.034 8.323 8.290 -0.003 0.000 0.508 25 R N 0.518 120.985 120.500 -0.056 0.000 2.663 25 R HA 0.075 4.376 4.340 -0.064 0.000 0.199 25 R C -0.144 176.050 176.300 -0.178 0.000 0.870 25 R CA 0.085 56.136 56.100 -0.081 0.000 1.040 25 R CB 0.845 31.118 30.300 -0.045 0.000 1.524 25 R HN 0.061 8.287 8.270 -0.075 0.000 0.643 26 R N 0.168 120.529 120.500 -0.231 0.000 2.734 26 R HA 0.201 4.185 4.340 -0.594 0.000 0.395 26 R C -1.578 174.292 176.300 -0.716 0.000 1.096 26 R CA -0.315 55.507 56.100 -0.464 0.000 1.071 26 R CB 0.651 30.840 30.300 -0.186 0.000 1.348 26 R HN -0.298 7.873 8.270 -0.165 0.000 0.600 27 V N 1.450 121.058 119.914 -0.510 0.000 2.529 27 V HA -0.118 3.875 4.120 -0.212 0.000 0.292 27 V C -0.800 174.998 176.094 -0.493 0.000 1.028 27 V CA 0.576 62.663 62.300 -0.355 0.000 1.074 27 V CB 0.636 32.352 31.823 -0.178 0.000 0.958 27 V HN -0.460 7.503 8.190 -0.379 0.000 0.481 28 W N 7.337 128.644 121.300 0.012 0.000 2.570 28 W HA 0.265 4.930 4.660 0.009 0.000 0.337 28 W C -0.303 176.222 176.519 0.010 0.000 1.067 28 W CA -0.911 56.439 57.345 0.009 0.000 1.229 28 W CB 1.809 31.272 29.460 0.005 0.000 1.355 28 W HN 0.002 8.227 8.180 0.076 0.000 0.555 29 T N -0.829 113.911 114.554 0.311 0.000 3.331 29 T HA 0.068 4.500 4.350 0.137 0.000 0.282 29 T C -0.158 174.623 174.700 0.135 0.000 1.010 29 T CA -1.109 61.091 62.100 0.166 0.000 0.928 29 T CB 0.199 69.138 68.868 0.118 0.000 1.154 29 T HN -0.030 8.457 8.240 0.413 0.000 0.516 30 S N 1.479 117.263 115.700 0.139 0.000 2.568 30 S HA -0.048 4.455 4.470 0.055 0.000 0.282 30 S C 0.653 175.280 174.600 0.045 0.000 1.338 30 S CA 0.108 58.345 58.200 0.062 0.000 1.045 30 S CB 1.295 64.500 63.200 0.008 0.000 0.873 30 S HN -0.455 7.914 8.310 0.198 0.059 0.516 31 A N 4.063 126.900 122.820 0.028 0.000 1.841 31 A HA 0.018 4.355 4.320 0.030 0.000 0.214 31 A C -1.086 176.509 177.584 0.018 0.000 1.195 31 A CA 0.942 52.993 52.037 0.024 0.000 0.611 31 A CB -1.734 17.276 19.000 0.017 0.000 0.835 31 A HN 0.406 8.569 8.150 0.022 0.000 0.443 32 P HA 0.288 4.712 4.420 0.007 0.000 0.275 32 P C -2.931 174.372 177.300 0.005 0.000 1.227 32 P CA -2.041 61.061 63.100 0.003 0.000 0.781 32 P CB -0.304 31.392 31.700 -0.007 0.000 0.906 33 P HA 0.228 4.665 4.420 0.028 0.000 0.275 33 P C -2.021 175.286 177.300 0.011 0.000 1.227 33 P CA -1.671 61.442 63.100 0.022 0.000 0.781 33 P CB -0.033 31.684 31.700 0.029 0.000 0.906 34 P HA 0.008 4.400 4.420 -0.047 0.000 0.275 34 P C -0.844 176.442 177.300 -0.025 0.000 1.228 34 P CA -0.697 62.386 63.100 -0.027 0.000 0.786 34 P CB 0.816 32.493 31.700 -0.038 0.000 0.927 35 Q N 1.783 121.554 119.800 -0.049 0.000 2.271 35 Q HA -0.194 4.129 4.340 -0.029 0.000 0.273 35 Q C -0.376 175.536 176.000 -0.148 0.000 1.051 35 Q CA 0.609 56.373 55.803 -0.064 0.000 0.901 35 Q CB 0.264 28.967 28.738 -0.059 0.000 1.174 35 Q HN 0.179 8.415 8.270 -0.056 0.000 0.385 36 R N 7.144 127.480 120.500 -0.273 0.000 2.686 36 R HA 0.472 4.587 4.340 -0.375 0.000 0.283 36 R C -2.596 173.256 176.300 -0.746 0.000 0.978 36 R CA -3.681 52.077 56.100 -0.570 0.000 0.897 36 R CB 2.638 32.422 30.300 -0.861 0.000 1.192 36 R HN -0.078 8.074 8.270 -0.197 0.000 0.457 37 P HA 0.134 4.435 4.420 -0.199 0.000 0.271 37 P C -1.452 175.644 177.300 -0.341 0.000 1.380 37 P CA -0.089 62.823 63.100 -0.312 0.000 0.992 37 P CB -0.639 30.958 31.700 -0.171 0.000 1.230 38 F N 4.321 124.280 119.950 0.014 0.000 2.399 38 F HA 0.066 4.611 4.527 0.030 0.000 0.334 38 F C -0.409 175.420 175.800 0.049 0.000 1.097 38 F CA -1.217 56.802 58.000 0.031 0.000 1.076 38 F CB 2.466 41.484 39.000 0.029 0.000 1.162 38 F HN -0.521 7.754 8.300 -0.041 0.000 0.495 39 R N 2.366 123.033 120.500 0.277 0.000 2.229 39 R HA 0.309 4.734 4.340 0.141 0.000 0.332 39 R C -1.312 175.092 176.300 0.174 0.000 0.989 39 R CA -0.672 55.532 56.100 0.173 0.000 0.842 39 R CB 1.081 31.458 30.300 0.129 0.000 1.119 39 R HN 0.219 8.684 8.270 0.325 0.000 0.456 40 V N 7.299 127.303 119.914 0.149 0.000 2.435 40 V HA 0.106 4.320 4.120 0.156 0.000 0.290 40 V C -1.564 174.591 176.094 0.103 0.000 1.030 40 V CA -1.718 60.664 62.300 0.137 0.000 0.881 40 V CB 2.089 33.992 31.823 0.133 0.000 0.983 40 V HN 0.423 8.694 8.190 0.135 0.000 0.445 41 C N 5.738 125.097 119.300 0.099 0.000 2.563 41 C HA 0.384 4.885 4.460 0.068 0.000 0.314 41 C C -1.207 173.830 174.990 0.079 0.000 1.199 41 C CA -1.563 57.502 59.018 0.078 0.000 1.564 41 C CB 4.168 31.951 27.740 0.072 0.000 2.173 41 C HN 0.356 8.654 8.230 0.112 0.000 0.485 42 D N 3.189 123.631 120.400 0.070 0.000 2.414 42 D HA 0.020 4.709 4.640 0.082 0.000 0.251 42 D C 0.517 176.888 176.300 0.119 0.000 1.252 42 D CA 0.499 54.550 54.000 0.085 0.000 0.999 42 D CB 1.833 42.676 40.800 0.071 0.000 1.093 42 D HN -0.018 8.387 8.370 0.059 0.000 0.515 43 H N 1.111 120.196 119.070 0.026 0.000 2.699 43 H HA -0.284 4.304 4.556 0.053 0.000 0.288 43 H C 0.753 176.109 175.328 0.046 0.000 1.055 43 H CA 3.413 59.483 56.048 0.036 0.000 1.125 43 H CB 0.525 30.293 29.762 0.009 0.000 1.520 43 H HN 0.284 8.687 8.280 0.205 0.000 0.747 44 K N -1.097 119.132 120.400 -0.285 0.000 2.102 44 K HA -0.086 4.044 4.320 -0.316 0.000 0.208 44 K C 0.627 177.177 176.600 -0.085 0.000 1.027 44 K CA 1.859 57.983 56.287 -0.272 0.000 0.958 44 K CB 0.301 32.639 32.500 -0.270 0.000 0.819 44 K HN 0.353 8.555 8.250 -0.081 0.000 0.453 45 R N -3.099 117.380 120.500 -0.034 0.000 2.494 45 R HA 0.098 4.439 4.340 0.001 0.000 0.400 45 R C -0.521 175.788 176.300 0.015 0.000 0.856 45 R CA 0.354 56.452 56.100 -0.004 0.000 1.112 45 R CB 0.131 30.425 30.300 -0.010 0.000 1.697 45 R HN 0.023 8.277 8.270 -0.026 0.000 0.544 46 T N -0.627 113.944 114.554 0.028 0.000 2.652 46 T HA -0.246 4.120 4.350 0.027 0.000 0.267 46 T C 0.640 175.358 174.700 0.030 0.000 1.039 46 T CA 2.403 64.522 62.100 0.033 0.000 1.153 46 T CB 0.390 69.286 68.868 0.047 0.000 0.863 46 T HN -0.102 8.159 8.240 0.034 0.000 0.428 47 I N 0.590 121.181 120.570 0.036 0.000 2.582 47 I HA 0.060 4.247 4.170 0.029 0.000 0.292 47 I C -2.367 173.773 176.117 0.039 0.000 1.066 47 I CA -0.318 61.002 61.300 0.034 0.000 1.053 47 I CB 3.160 41.181 38.000 0.035 0.000 1.241 47 I HN -0.583 7.653 8.210 0.043 0.000 0.421 48 R N 6.510 127.032 120.500 0.037 0.000 2.575 48 R HA 0.395 4.765 4.340 0.049 0.000 0.292 48 R C -1.522 174.804 176.300 0.043 0.000 1.246 48 R CA -0.560 55.565 56.100 0.042 0.000 0.973 48 R CB 1.547 31.867 30.300 0.034 0.000 1.187 48 R HN 0.376 8.665 8.270 0.033 0.000 0.478 49 K N 6.837 127.269 120.400 0.053 0.000 2.427 49 K HA 0.294 4.641 4.320 0.044 0.000 0.252 49 K C -2.019 174.623 176.600 0.069 0.000 0.931 49 K CA -0.947 55.372 56.287 0.053 0.000 0.793 49 K CB 3.669 36.199 32.500 0.049 0.000 1.211 49 K HN 0.042 8.328 8.250 0.060 0.000 0.426 50 G N 2.965 111.803 108.800 0.064 0.000 2.782 50 G HA2 0.603 4.718 3.960 0.108 0.000 0.289 50 G HA3 0.603 4.608 3.960 0.075 0.000 0.289 50 G C -1.502 173.436 174.900 0.063 0.000 1.463 50 G CA 0.055 45.203 45.100 0.080 0.000 1.019 50 G HN 0.032 8.352 8.290 0.050 0.000 0.536 51 L N 2.069 123.339 121.223 0.078 0.000 2.309 51 L HA 0.533 4.890 4.340 0.028 0.000 0.261 51 L C -0.874 176.027 176.870 0.051 0.000 1.021 51 L CA -2.461 52.409 54.840 0.050 0.000 0.823 51 L CB 4.100 46.190 42.059 0.051 0.000 1.366 51 L HN -0.050 8.245 8.230 0.108 0.000 0.423 52 T N -1.697 112.861 114.554 0.007 0.000 2.814 52 T HA 0.227 4.666 4.350 -0.091 -0.143 0.297 52 T C -0.529 174.193 174.700 0.036 0.000 0.956 52 T CA -0.746 61.336 62.100 -0.030 0.000 1.123 52 T CB 0.268 69.098 68.868 -0.065 0.000 0.902 52 T HN -0.021 8.219 8.240 -0.001 0.000 0.528 53 A N 6.318 129.202 122.820 0.105 0.000 2.475 53 A HA 0.385 4.752 4.320 0.078 0.000 0.301 53 A C -2.323 175.350 177.584 0.147 0.000 1.059 53 A CA -0.712 51.404 52.037 0.131 0.000 0.710 53 A CB 3.242 22.348 19.000 0.176 0.000 1.288 53 A HN -0.140 8.088 8.150 0.129 0.000 0.408 54 A N 1.983 124.854 122.820 0.086 0.000 2.545 54 A HA 0.325 4.710 4.320 0.107 0.000 0.300 54 A C -1.449 176.162 177.584 0.044 0.000 1.252 54 A CA -0.233 51.846 52.037 0.070 0.000 0.753 54 A CB 0.226 19.246 19.000 0.032 0.000 1.144 54 A HN 0.228 8.417 8.150 0.064 0.000 0.457 55 T N 1.932 116.507 114.554 0.034 0.000 2.982 55 T HA 0.155 4.516 4.350 0.018 0.000 0.321 55 T C -0.491 174.205 174.700 -0.007 0.000 1.229 55 T CA -0.627 61.483 62.100 0.016 0.000 1.044 55 T CB 2.895 71.777 68.868 0.024 0.000 1.184 55 T HN -0.294 7.968 8.240 0.038 0.000 0.477 56 R N 5.810 126.312 120.500 0.003 0.000 2.005 56 R HA 0.174 4.501 4.340 -0.022 0.000 0.213 56 R C 0.658 176.971 176.300 0.021 0.000 1.308 56 R CA 1.997 58.098 56.100 0.000 0.000 1.022 56 R CB 0.279 30.586 30.300 0.011 0.000 0.883 56 R HN 0.380 8.656 8.270 0.012 0.000 0.470 57 Q N -1.079 118.741 119.800 0.033 0.000 2.200 57 Q HA -0.018 4.364 4.340 0.069 0.000 0.197 57 Q C 1.930 177.962 176.000 0.053 0.000 0.953 57 Q CA 1.704 57.538 55.803 0.051 0.000 0.851 57 Q CB 0.073 28.836 28.738 0.041 0.000 0.938 57 Q HN 0.030 8.316 8.270 0.027 0.000 0.488 58 E N 0.114 120.338 120.200 0.039 0.000 2.333 58 E HA -0.216 4.156 4.350 0.036 0.000 0.198 58 E C 1.779 178.408 176.600 0.048 0.000 1.007 58 E CA 1.701 58.124 56.400 0.038 0.000 0.845 58 E CB -0.491 29.226 29.700 0.028 0.000 0.766 58 E HN 0.327 8.706 8.360 0.032 0.000 0.507 59 L N -0.519 120.735 121.223 0.052 0.000 2.129 59 L HA -0.323 4.048 4.340 0.052 0.000 0.212 59 L C 1.168 178.103 176.870 0.109 0.000 1.087 59 L CA 2.414 57.292 54.840 0.063 0.000 0.757 59 L CB -0.463 41.610 42.059 0.024 0.000 0.896 59 L HN -0.259 7.942 8.230 0.044 0.055 0.434 60 L N -2.253 119.044 121.223 0.123 0.000 2.046 60 L HA -0.279 4.154 4.340 0.155 0.000 0.208 60 L C 1.543 178.444 176.870 0.051 0.000 1.077 60 L CA 2.553 57.459 54.840 0.111 0.000 0.747 60 L CB -1.182 40.934 42.059 0.095 0.000 0.896 60 L HN -0.422 7.855 8.230 0.113 0.021 0.432 61 A N -3.159 119.686 122.820 0.042 0.000 2.024 61 A HA -0.449 3.878 4.320 0.011 0.000 0.220 61 A C 1.296 178.895 177.584 0.025 0.000 1.164 61 A CA 2.943 54.994 52.037 0.023 0.000 0.643 61 A CB -0.993 18.022 19.000 0.024 0.000 0.806 61 A HN -0.226 7.860 8.150 0.049 0.093 0.451 62 K N -0.978 119.447 120.400 0.042 0.000 1.984 62 K HA -0.375 3.967 4.320 0.036 0.000 0.209 62 K C 1.651 178.274 176.600 0.038 0.000 1.046 62 K CA 3.546 59.860 56.287 0.045 0.000 0.934 62 K CB -0.240 32.299 32.500 0.064 0.000 0.717 62 K HN -0.448 7.683 8.250 0.054 0.151 0.438 63 A N -2.127 120.719 122.820 0.044 0.000 1.997 63 A HA -0.195 4.146 4.320 0.035 0.000 0.221 63 A C 2.891 180.468 177.584 -0.012 0.000 1.172 63 A CA 2.678 54.725 52.037 0.017 0.000 0.645 63 A CB -1.192 17.799 19.000 -0.015 0.000 0.813 63 A HN -0.219 7.971 8.150 0.065 0.000 0.454 64 L N -2.531 118.682 121.223 -0.016 0.000 2.004 64 L HA -0.297 4.020 4.340 -0.039 0.000 0.205 64 L C 1.899 178.762 176.870 -0.011 0.000 1.089 64 L CA 2.609 57.434 54.840 -0.025 0.000 0.756 64 L CB -0.235 41.809 42.059 -0.026 0.000 0.900 64 L HN -0.849 7.352 8.230 -0.008 0.024 0.440 65 E N -2.186 118.012 120.200 -0.002 0.000 2.265 65 E HA -0.329 4.071 4.350 -0.002 -0.052 0.196 65 E C 1.827 178.432 176.600 0.008 0.000 0.996 65 E CA 2.087 58.488 56.400 0.002 0.000 0.832 65 E CB -0.230 29.474 29.700 0.006 0.000 0.756 65 E HN -0.622 7.738 8.360 -0.000 0.000 0.491 66 T N -1.030 113.532 114.554 0.014 0.000 2.665 66 T HA -0.276 4.088 4.350 0.023 0.000 0.268 66 T C 1.235 175.945 174.700 0.016 0.000 1.035 66 T CA 2.771 64.883 62.100 0.021 0.000 1.151 66 T CB 0.267 69.153 68.868 0.031 0.000 0.862 66 T HN 0.071 8.183 8.240 0.014 0.136 0.438 67 L N -2.854 118.376 121.223 0.010 0.000 2.347 67 L HA 0.100 4.447 4.340 0.012 0.000 0.196 67 L C -0.155 176.716 176.870 0.001 0.000 1.072 67 L CA 1.060 55.905 54.840 0.008 0.000 0.817 67 L CB 1.459 43.522 42.059 0.007 0.000 1.029 67 L HN -0.750 7.484 8.230 0.007 0.000 0.478 68 L N -3.527 117.693 121.223 -0.005 0.000 2.422 68 L HA 0.254 4.590 4.340 -0.006 0.000 0.264 68 L C -1.664 175.199 176.870 -0.011 0.000 0.984 68 L CA -2.092 52.743 54.840 -0.009 0.000 0.819 68 L CB 3.343 45.393 42.059 -0.016 0.000 1.330 68 L HN -0.686 7.539 8.230 -0.008 0.000 0.410 69 L N 0.266 121.483 121.223 -0.010 0.000 2.315 69 L HA 0.177 4.511 4.340 -0.009 0.000 0.283 69 L C -1.084 175.777 176.870 -0.015 0.000 1.089 69 L CA 0.110 54.944 54.840 -0.010 0.000 0.833 69 L CB 0.251 42.306 42.059 -0.006 0.000 1.170 69 L HN -0.048 8.177 8.230 -0.008 0.000 0.442 70 N N 3.718 122.407 118.700 -0.018 0.000 2.242 70 N HA 0.181 4.909 4.740 -0.021 0.000 0.292 70 N C 0.019 175.516 175.510 -0.022 0.000 1.125 70 N CA -0.681 52.355 53.050 -0.023 0.000 0.783 70 N CB 3.200 41.668 38.487 -0.032 0.000 1.558 70 N HN -0.099 8.270 8.380 -0.018 0.000 0.472 71 G N 0.988 109.776 108.800 -0.021 0.000 2.411 71 G HA2 -0.052 3.899 3.960 -0.015 0.000 0.213 71 G HA3 -0.052 3.898 3.960 -0.016 0.000 0.213 71 G C -0.166 174.720 174.900 -0.023 0.000 1.166 71 G CA 0.305 45.394 45.100 -0.018 0.000 0.802 71 G HN 0.204 8.481 8.290 -0.021 0.000 0.533 72 V N 2.194 122.091 119.914 -0.029 0.000 2.569 72 V HA 0.205 4.305 4.120 -0.034 0.000 0.301 72 V C -1.560 174.506 176.094 -0.047 0.000 1.044 72 V CA -0.431 61.848 62.300 -0.035 0.000 0.874 72 V CB 2.564 34.369 31.823 -0.031 0.000 1.002 72 V HN -0.680 7.690 8.190 -0.029 -0.198 0.424 73 L N 4.531 125.720 121.223 -0.058 0.000 2.466 73 L HA 0.339 4.635 4.340 -0.074 0.000 0.258 73 L C -1.335 175.480 176.870 -0.092 0.000 0.973 73 L CA -1.187 53.608 54.840 -0.075 0.000 0.826 73 L CB 4.150 46.163 42.059 -0.076 0.000 1.372 73 L HN 0.108 8.304 8.230 -0.056 0.000 0.409 74 T N 1.237 115.727 114.554 -0.106 0.000 2.794 74 T HA 0.038 4.327 4.350 -0.101 0.000 0.296 74 T C -0.394 174.215 174.700 -0.152 0.000 0.949 74 T CA -0.233 61.796 62.100 -0.118 0.000 1.101 74 T CB 0.855 69.648 68.868 -0.124 0.000 0.905 74 T HN 0.029 8.204 8.240 -0.108 0.000 0.516 75 L N 7.830 128.948 121.223 -0.175 0.000 2.255 75 L HA 0.461 4.801 4.340 -0.261 -0.157 0.289 75 L C -0.562 176.193 176.870 -0.192 0.000 1.046 75 L CA -0.369 54.308 54.840 -0.272 0.000 0.816 75 L CB 0.291 42.080 42.059 -0.449 0.000 1.197 75 L HN 0.197 8.336 8.230 -0.151 0.000 0.427 76 V N 0.195 120.046 119.914 -0.105 0.000 3.096 76 V HA 0.926 5.328 4.120 0.208 -0.157 0.319 76 V C -1.719 174.531 176.094 0.261 0.000 1.103 76 V CA -3.776 58.606 62.300 0.137 0.000 1.016 76 V CB 3.085 34.917 31.823 0.015 0.000 1.090 76 V HN -0.437 7.672 8.190 -0.136 0.000 0.449 77 L N -7.103 114.412 121.223 0.487 0.000 2.446 77 L HA 0.632 5.151 4.340 0.298 0.000 0.268 77 L C 0.064 177.063 176.870 0.215 0.000 0.975 77 L CA -0.635 54.405 54.840 0.333 0.000 0.848 77 L CB 2.267 44.487 42.059 0.268 0.000 1.225 77 L HN -0.340 8.314 8.230 0.706 0.000 0.410 78 E N 5.301 125.661 120.200 0.267 0.000 2.338 78 E HA -0.406 3.613 4.350 -0.552 0.000 0.197 78 E C 0.240 176.738 176.600 -0.170 0.000 1.007 78 E CA 2.619 58.999 56.400 -0.034 0.000 0.849 78 E CB -0.262 29.575 29.700 0.229 0.000 0.774 78 E HN 0.525 9.092 8.360 0.344 0.000 0.506 79 E N -2.262 117.894 120.200 -0.074 0.000 2.058 79 E HA -0.253 4.061 4.350 -0.061 0.000 0.194 79 E C 0.804 177.309 176.600 -0.159 0.000 0.997 79 E CA 2.208 58.558 56.400 -0.084 0.000 0.801 79 E CB 0.143 29.820 29.700 -0.038 0.000 0.746 79 E HN -0.010 8.300 8.360 0.009 0.056 0.450 80 D N -4.094 116.176 120.400 -0.218 0.000 2.473 80 D HA 0.044 4.561 4.640 -0.205 0.000 0.230 80 D C 0.105 176.132 176.300 -0.456 0.000 1.097 80 D CA 0.014 53.864 54.000 -0.251 0.000 0.861 80 D CB 2.392 43.093 40.800 -0.165 0.000 1.114 80 D HN -0.764 7.488 8.370 -0.196 0.000 0.500 81 G N 0.928 109.262 108.800 -0.777 0.000 2.520 81 G HA2 -0.325 1.671 3.960 -3.330 0.000 0.264 81 G HA3 -0.325 2.834 3.960 -1.334 0.000 0.264 81 G C -1.125 173.095 174.900 -1.134 0.000 1.140 81 G CA 0.183 44.248 45.100 -1.726 0.000 1.012 81 G HN -0.048 7.877 8.290 -0.609 0.000 0.511 82 T N 1.278 115.589 114.554 -0.405 0.000 2.900 82 T HA 0.202 4.695 4.350 0.239 0.000 0.303 82 T C -2.251 172.740 174.700 0.486 0.000 1.142 82 T CA -0.643 61.567 62.100 0.183 0.000 1.007 82 T CB 3.463 72.358 68.868 0.045 0.000 1.156 82 T HN -0.715 7.365 8.240 -0.266 0.000 0.490 83 A N 3.223 126.259 122.820 0.360 0.000 2.324 83 A HA 0.263 4.808 4.320 0.204 -0.102 0.330 83 A C -1.721 175.930 177.584 0.112 0.000 1.165 83 A CA -1.195 50.960 52.037 0.198 0.000 0.813 83 A CB 1.695 20.755 19.000 0.100 0.000 1.197 83 A HN 0.237 8.565 8.150 0.297 0.000 0.484 84 V N 0.385 120.331 119.914 0.053 0.000 3.114 84 V HA 0.293 4.446 4.120 0.055 0.000 0.308 84 V C -1.712 174.365 176.094 -0.029 0.000 1.168 84 V CA -0.959 61.365 62.300 0.041 0.000 1.015 84 V CB 4.942 36.839 31.823 0.123 0.000 1.050 84 V HN 0.494 8.578 8.190 0.010 0.112 0.433 85 D N -2.595 117.800 120.400 -0.009 0.000 2.672 85 D HA 0.180 4.779 4.640 -0.069 0.000 0.287 85 D C -1.115 175.183 176.300 -0.003 0.000 1.559 85 D CA -0.183 53.798 54.000 -0.032 0.000 0.796 85 D CB 0.682 41.467 40.800 -0.026 0.000 1.181 85 D HN 0.138 8.521 8.370 0.021 0.000 0.458 86 S N -2.249 113.468 115.700 0.029 0.000 2.720 86 S HA 0.075 4.569 4.470 0.039 0.000 0.287 86 S C 0.707 175.368 174.600 0.102 0.000 1.168 86 S CA -1.462 56.770 58.200 0.052 0.000 0.832 86 S CB 2.956 66.185 63.200 0.049 0.000 1.166 86 S HN -0.937 7.399 8.310 0.043 0.000 0.493 87 E N 1.978 122.241 120.200 0.105 0.000 2.331 87 E HA -0.355 4.114 4.350 0.199 0.000 0.199 87 E C 0.048 176.750 176.600 0.170 0.000 1.008 87 E CA 2.543 59.034 56.400 0.152 0.000 0.843 87 E CB -0.191 29.574 29.700 0.108 0.000 0.761 87 E HN 0.594 9.001 8.360 0.079 0.000 0.507 88 D N -1.258 119.218 120.400 0.127 0.000 2.351 88 D HA -0.245 4.445 4.640 0.083 0.000 0.216 88 D C 0.915 177.287 176.300 0.120 0.000 0.968 88 D CA 2.033 56.094 54.000 0.103 0.000 0.899 88 D CB -0.210 40.636 40.800 0.075 0.000 0.907 88 D HN -0.656 7.719 8.370 0.105 0.058 0.514 89 F N 1.715 121.654 119.950 -0.019 0.000 2.005 89 F HA -0.492 3.963 4.527 -0.120 0.000 0.297 89 F C 1.257 176.967 175.800 -0.150 0.000 1.175 89 F CA 3.663 61.583 58.000 -0.133 0.000 1.192 89 F CB -0.555 38.303 39.000 -0.236 0.000 0.953 89 F HN -0.311 8.087 8.300 0.282 0.072 0.504 90 F N -3.261 116.359 119.950 -0.551 0.000 2.307 90 F HA -0.335 3.637 4.527 -0.924 0.000 0.301 90 F C 2.153 177.775 175.800 -0.297 0.000 1.076 90 F CA 3.577 61.220 58.000 -0.594 0.000 1.383 90 F CB -0.663 38.139 39.000 -0.329 0.000 1.055 90 F HN 0.124 8.363 8.300 -0.103 0.000 0.526 91 Q N -1.859 117.940 119.800 -0.002 0.000 2.432 91 Q HA -0.138 4.207 4.340 0.008 0.000 0.205 91 Q C 0.699 176.679 176.000 -0.032 0.000 0.945 91 Q CA 1.317 57.121 55.803 0.002 0.000 0.924 91 Q CB 0.236 28.995 28.738 0.036 0.000 1.016 91 Q HN -0.273 7.868 8.270 0.033 0.149 0.503 92 L N -1.448 119.732 121.223 -0.071 0.000 2.509 92 L HA -0.014 4.311 4.340 -0.026 0.000 0.222 92 L C -1.070 175.749 176.870 -0.085 0.000 1.123 92 L CA 0.859 55.666 54.840 -0.054 0.000 0.856 92 L CB 0.775 42.819 42.059 -0.024 0.000 0.985 92 L HN -0.233 7.740 8.230 -0.118 0.186 0.456 93 L N -3.623 117.519 121.223 -0.134 0.000 2.327 93 L HA 0.208 4.496 4.340 -0.086 0.000 0.258 93 L C -0.936 175.886 176.870 -0.081 0.000 1.024 93 L CA -1.602 53.167 54.840 -0.118 0.000 0.825 93 L CB 2.361 44.310 42.059 -0.184 0.000 1.386 93 L HN -1.020 7.060 8.230 -0.171 0.048 0.417 94 E N -0.364 119.802 120.200 -0.056 0.000 2.451 94 E HA -0.184 4.150 4.350 -0.026 0.000 0.256 94 E C -0.895 175.695 176.600 -0.016 0.000 1.294 94 E CA 0.548 56.930 56.400 -0.030 0.000 1.005 94 E CB 1.065 30.750 29.700 -0.025 0.000 0.990 94 E HN 0.207 8.533 8.360 -0.057 0.000 0.505 95 D N -0.921 119.481 120.400 0.004 0.000 2.434 95 D HA -0.215 4.442 4.640 0.029 0.000 0.252 95 D C -1.077 175.252 176.300 0.047 0.000 1.185 95 D CA 1.723 55.741 54.000 0.030 0.000 0.886 95 D CB 0.181 41.005 40.800 0.039 0.000 1.148 95 D HN 0.072 8.442 8.370 0.001 0.000 0.483 96 D N 2.519 122.961 120.400 0.070 0.000 2.738 96 D HA 0.080 4.782 4.640 0.103 0.000 0.308 96 D C -1.487 174.897 176.300 0.141 0.000 1.311 96 D CA -0.935 53.119 54.000 0.090 0.000 0.799 96 D CB 1.785 42.609 40.800 0.040 0.000 1.332 96 D HN -0.260 8.155 8.370 0.075 0.000 0.441 97 T N 0.400 115.051 114.554 0.161 0.000 2.934 97 T HA 0.281 4.778 4.350 0.244 0.000 0.328 97 T C -1.222 173.590 174.700 0.185 0.000 1.068 97 T CA -0.150 62.076 62.100 0.210 0.000 1.018 97 T CB 0.568 69.595 68.868 0.265 0.000 1.009 97 T HN 0.071 8.392 8.240 0.136 0.000 0.471 98 C N 6.163 125.587 119.300 0.206 0.000 2.608 98 C HA 0.138 4.693 4.460 0.157 0.000 0.325 98 C C -2.345 172.791 174.990 0.244 0.000 1.147 98 C CA -0.914 58.215 59.018 0.186 0.000 1.359 98 C CB 1.972 29.798 27.740 0.143 0.000 1.912 98 C HN 0.463 8.846 8.230 0.254 0.000 0.466 99 L N 7.706 129.030 121.223 0.168 0.000 2.464 99 L HA 0.390 4.751 4.340 0.036 0.000 0.266 99 L C -2.461 174.438 176.870 0.049 0.000 0.965 99 L CA 0.091 54.986 54.840 0.091 0.000 0.833 99 L CB 4.345 46.470 42.059 0.110 0.000 1.296 99 L HN 0.341 8.658 8.230 0.146 0.000 0.405 100 M N 4.188 123.773 119.600 -0.025 0.000 2.322 100 M HA 0.284 4.784 4.480 0.034 0.000 0.286 100 M C -2.649 173.601 176.300 -0.084 0.000 1.111 100 M CA -0.018 55.280 55.300 -0.003 0.000 0.941 100 M CB 3.524 36.165 32.600 0.068 0.000 1.671 100 M HN 0.199 8.412 8.290 -0.128 0.000 0.470 101 V N 4.691 124.562 119.914 -0.072 0.000 2.488 101 V HA 0.347 4.389 4.120 -0.131 0.000 0.293 101 V C -0.925 175.105 176.094 -0.107 0.000 1.027 101 V CA -0.786 61.453 62.300 -0.101 0.000 0.862 101 V CB 0.920 32.697 31.823 -0.077 0.000 1.008 101 V HN 0.193 8.361 8.190 -0.037 0.000 0.428 102 L N 1.554 122.692 121.223 -0.141 0.000 2.502 102 L HA 0.648 4.914 4.340 -0.124 0.000 0.253 102 L C -2.008 174.773 176.870 -0.147 0.000 1.070 102 L CA -2.191 52.557 54.840 -0.154 0.000 0.871 102 L CB 2.475 44.397 42.059 -0.229 0.000 1.487 102 L HN -0.447 7.691 8.230 -0.153 0.000 0.408 103 Q N -0.987 118.731 119.800 -0.137 0.000 2.312 103 Q HA 0.061 4.339 4.340 -0.105 0.000 0.236 103 Q C -0.475 175.441 176.000 -0.140 0.000 0.965 103 Q CA -0.573 55.160 55.803 -0.118 0.000 0.894 103 Q CB 1.487 30.168 28.738 -0.095 0.000 1.225 103 Q HN 0.429 8.617 8.270 -0.136 0.000 0.478 104 S N 2.286 117.914 115.700 -0.120 0.000 2.587 104 S HA -0.178 4.198 4.470 -0.157 0.000 0.260 104 S C 0.592 175.117 174.600 -0.126 0.000 1.353 104 S CA 0.480 58.603 58.200 -0.128 0.000 0.995 104 S CB 0.256 63.399 63.200 -0.095 0.000 0.912 104 S HN -0.154 8.096 8.310 -0.100 0.000 0.568 105 G N -1.821 106.901 108.800 -0.129 0.000 2.171 105 G HA2 -0.287 3.615 3.960 -0.097 0.000 0.238 105 G HA3 -0.287 3.618 3.960 -0.092 0.000 0.238 105 G C -1.367 173.450 174.900 -0.139 0.000 1.039 105 G CA -0.072 44.961 45.100 -0.111 0.000 0.759 105 G HN 0.194 8.404 8.290 -0.135 0.000 0.501 106 Q N -0.460 119.220 119.800 -0.200 0.000 2.285 106 Q HA 0.252 4.484 4.340 -0.181 0.000 0.269 106 Q C -0.989 174.807 176.000 -0.340 0.000 1.030 106 Q CA -0.503 55.154 55.803 -0.243 0.000 0.788 106 Q CB 1.922 30.490 28.738 -0.283 0.000 1.266 106 Q HN -0.265 7.870 8.270 -0.225 0.000 0.438 107 S N 4.437 119.987 115.700 -0.250 0.000 2.738 107 S HA 0.205 4.443 4.470 -0.386 0.000 0.284 107 S C -0.492 173.973 174.600 -0.225 0.000 1.146 107 S CA -0.584 57.472 58.200 -0.241 0.000 0.997 107 S CB 0.879 64.059 63.200 -0.034 0.000 1.081 107 S HN 0.131 8.343 8.310 -0.164 0.000 0.553 108 W N 0.371 121.685 121.300 0.023 0.000 2.202 108 W HA -0.014 4.713 4.660 0.111 0.000 0.332 108 W C -0.085 176.488 176.519 0.091 0.000 1.263 108 W CA 0.030 57.419 57.345 0.074 0.000 1.223 108 W CB 0.417 29.911 29.460 0.056 0.000 1.128 108 W HN 0.096 8.486 8.180 0.349 0.000 0.573 109 S N 1.968 117.885 115.700 0.362 0.000 2.690 109 S HA 0.473 5.045 4.470 0.170 0.000 0.291 109 S C -1.465 173.225 174.600 0.149 0.000 1.138 109 S CA -1.843 56.484 58.200 0.213 0.000 1.013 109 S CB 0.742 64.068 63.200 0.210 0.000 1.053 109 S HN 0.322 8.925 8.310 0.488 0.000 0.539 110 P HA 0.044 4.497 4.420 0.054 0.000 0.276 110 P C -1.441 175.871 177.300 0.020 0.000 1.264 110 P CA -0.057 63.074 63.100 0.050 0.000 0.769 110 P CB -0.245 31.477 31.700 0.037 0.000 0.840 111 T N 5.433 119.992 114.554 0.010 0.000 3.008 111 T HA 0.143 4.477 4.350 -0.028 0.000 0.328 111 T C -1.378 173.308 174.700 -0.022 0.000 1.020 111 T CA 0.164 62.254 62.100 -0.018 0.000 1.043 111 T CB 1.137 69.989 68.868 -0.028 0.000 1.010 111 T HN 0.130 8.382 8.240 0.020 0.000 0.466 112 R N 6.509 126.989 120.500 -0.032 0.000 2.510 112 R HA 0.293 4.614 4.340 -0.032 0.000 0.287 112 R C -1.008 175.256 176.300 -0.061 0.000 1.084 112 R CA -0.047 56.030 56.100 -0.039 0.000 0.934 112 R CB 1.676 31.955 30.300 -0.034 0.000 1.201 112 R HN 0.233 8.481 8.270 -0.037 0.000 0.431 113 S N 5.495 121.163 115.700 -0.054 0.000 2.581 113 S HA 0.178 4.586 4.470 -0.102 0.000 0.245 113 S C 0.124 174.689 174.600 -0.059 0.000 1.115 113 S CA 0.028 58.187 58.200 -0.068 0.000 1.093 113 S CB 0.663 63.838 63.200 -0.042 0.000 0.853 113 S HN 0.357 8.643 8.310 -0.040 0.000 0.479 114 G N 2.639 111.404 108.800 -0.059 0.000 3.142 114 G HA2 0.092 4.036 3.960 -0.026 0.000 0.178 114 G HA3 0.092 4.034 3.960 -0.029 0.000 0.178 114 G C -0.262 174.619 174.900 -0.031 0.000 1.941 114 G CA -0.173 44.906 45.100 -0.036 0.000 0.902 114 G HN -0.381 7.804 8.290 -0.065 0.065 0.517 115 V N -1.597 118.307 119.914 -0.016 0.000 2.405 115 V HA 0.296 4.465 4.120 0.081 0.000 0.253 115 V C -0.656 175.465 176.094 0.045 0.000 0.963 115 V CA -0.869 61.450 62.300 0.032 0.000 1.003 115 V CB -0.162 31.672 31.823 0.020 0.000 1.251 115 V HN -0.147 8.033 8.190 -0.018 0.000 0.520 116 L N 1.595 122.818 121.223 0.001 0.000 2.348 116 L HA -0.100 4.272 4.340 0.053 0.000 0.200 116 L C 1.105 178.118 176.870 0.238 0.000 1.154 116 L CA 0.710 55.589 54.840 0.065 0.000 0.856 116 L CB 0.379 42.411 42.059 -0.046 0.000 1.297 116 L HN -0.591 7.562 8.230 -0.129 0.000 0.550 117 H N -2.832 116.348 119.070 0.184 0.000 2.538 117 H HA 0.079 4.755 4.556 0.200 0.000 0.286 117 H C -0.201 175.310 175.328 0.305 0.000 1.035 117 H CA -0.582 55.586 56.048 0.199 0.000 1.169 117 H CB 0.093 29.899 29.762 0.073 0.000 1.417 117 H HN 0.275 8.728 8.280 0.288 0.000 0.567 118 H N -3.813 115.405 119.070 0.246 0.000 2.491 118 H HA -0.129 4.544 4.556 0.195 0.000 0.290 118 H C -0.506 174.955 175.328 0.222 0.000 1.050 118 H CA 0.905 57.076 56.048 0.205 0.000 1.309 118 H CB 0.056 29.895 29.762 0.129 0.000 1.392 118 H HN -0.352 8.257 8.280 0.699 0.090 0.554 119 H N -0.350 118.545 119.070 -0.291 0.000 2.529 119 H HA 0.158 4.456 4.556 -0.430 0.000 0.348 119 H C -1.271 174.031 175.328 -0.042 0.000 1.079 119 H CA -0.865 54.954 56.048 -0.382 0.000 1.198 119 H CB 2.028 31.404 29.762 -0.642 0.000 1.521 119 H HN -0.439 7.934 8.280 0.219 0.039 0.514 120 H N 2.126 121.147 119.070 -0.082 0.000 2.122 120 H HA -0.010 4.617 4.556 0.118 0.000 0.141 120 H C -0.278 175.080 175.328 0.050 0.000 0.900 120 H CA 0.350 56.431 56.048 0.054 0.000 0.616 120 H CB 0.108 29.919 29.762 0.081 0.000 0.582 120 H HN 0.290 8.052 8.280 -0.863 0.000 0.369 121 H N 1.683 120.213 119.070 -0.899 0.000 2.256 121 H HA -0.264 4.280 4.556 -0.021 0.000 0.299 121 H C -0.285 174.956 175.328 -0.145 0.000 1.071 121 H CA 1.256 57.084 56.048 -0.366 0.000 1.280 121 H CB 0.444 29.883 29.762 -0.539 0.000 1.370 121 H HN 0.375 7.518 8.280 -1.895 0.000 0.490 122 H N 0.000 118.948 119.070 -0.204 0.000 2.539 122 H HA 0.000 4.560 4.556 0.007 0.000 0.296 122 H CA 0.000 55.981 56.048 -0.112 0.000 1.023 122 H CB 0.000 29.666 29.762 -0.160 0.000 1.292 122 H HN 0.000 7.707 8.280 -0.955 0.000 0.496