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 2d9y_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNAP VTKAGWLFKQ ASSGVKQWNK RWFVLVDRCL FYYKDEKEES DATA SEQUENCE ILGSIPLLSF RVAAVQPSDN ISRKHTFKAE HAGVRTYFFS AESPEEQEAW DATA SEQUENCE IQAMGEAARV QSGPSSG 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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N 1.067 116.764 115.700 -0.005 0.000 2.540 2 S HA 0.462 4.930 4.470 -0.003 0.000 0.275 2 S C -0.718 173.879 174.600 -0.005 0.000 1.123 2 S CA -0.032 58.165 58.200 -0.004 0.000 0.907 2 S CB 0.997 64.195 63.200 -0.004 0.000 1.081 2 S HN -0.010 8.296 8.310 -0.006 0.000 0.476 3 S N 1.874 117.572 115.700 -0.004 0.000 2.766 3 S HA 0.468 4.935 4.470 -0.005 0.000 0.307 3 S C -0.877 173.721 174.600 -0.004 0.000 1.121 3 S CA -0.323 57.874 58.200 -0.004 0.000 0.980 3 S CB 1.154 64.353 63.200 -0.003 0.000 1.159 3 S HN 0.263 8.571 8.310 -0.003 0.000 0.546 4 G N 0.665 109.463 108.800 -0.004 0.000 2.552 4 G HA2 0.052 4.011 3.960 -0.003 0.000 0.288 4 G HA3 0.052 4.010 3.960 -0.004 0.000 0.288 4 G C -1.693 173.206 174.900 -0.002 0.000 1.358 4 G CA -0.130 44.968 45.100 -0.003 0.000 1.305 4 G HN -0.126 8.161 8.290 -0.004 0.000 0.602 5 S N 3.469 119.168 115.700 -0.001 0.000 2.429 5 S HA 0.306 4.776 4.470 -0.000 0.000 0.302 5 S C -0.590 174.010 174.600 -0.000 0.000 1.115 5 S CA -0.378 57.822 58.200 -0.000 0.000 1.095 5 S CB 0.384 63.585 63.200 0.001 0.000 0.987 5 S HN 0.075 8.384 8.310 -0.001 0.000 0.474 6 S N 5.855 121.555 115.700 -0.000 0.000 2.599 6 S HA 0.201 4.670 4.470 -0.001 0.000 0.287 6 S C 0.930 175.531 174.600 0.001 0.000 1.105 6 S CA -0.611 57.589 58.200 -0.001 0.000 0.899 6 S CB 1.373 64.572 63.200 -0.002 0.000 1.100 6 S HN 0.292 8.602 8.310 0.000 0.000 0.482 7 G N 2.493 111.293 108.800 -0.000 0.000 2.900 7 G HA2 -0.252 3.708 3.960 0.001 0.000 0.212 7 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.212 7 G C -0.503 174.398 174.900 0.001 0.000 1.359 7 G CA 0.856 45.956 45.100 -0.000 0.000 0.800 7 G HN 0.297 8.586 8.290 -0.001 0.000 0.680 8 N N 1.795 120.495 118.700 -0.001 0.000 2.499 8 N HA -0.092 4.651 4.740 0.004 0.000 0.281 8 N C -0.889 174.623 175.510 0.003 0.000 1.098 8 N CA -0.318 52.732 53.050 0.001 0.000 0.979 8 N CB 0.361 38.846 38.487 -0.004 0.000 1.121 8 N HN 0.020 8.398 8.380 -0.002 0.000 0.466 9 A N 4.063 126.889 122.820 0.009 0.000 2.304 9 A HA 0.287 4.609 4.320 0.004 0.000 0.301 9 A C -1.726 175.864 177.584 0.009 0.000 1.132 9 A CA -2.005 50.038 52.037 0.009 0.000 0.819 9 A CB -0.120 18.888 19.000 0.014 0.000 1.094 9 A HN 0.064 8.222 8.150 0.014 0.000 0.492 10 P HA 0.040 4.461 4.420 0.001 0.000 0.272 10 P C -0.821 176.481 177.300 0.003 0.000 1.240 10 P CA -0.641 62.459 63.100 -0.000 0.000 0.791 10 P CB 0.700 32.395 31.700 -0.008 0.000 0.978 11 V N 0.723 120.638 119.914 0.002 0.000 2.715 11 V HA -0.272 3.860 4.120 0.020 0.000 0.299 11 V C 0.742 176.818 176.094 -0.030 0.000 1.054 11 V CA 0.831 63.132 62.300 0.002 0.000 1.077 11 V CB 0.786 32.615 31.823 0.010 0.000 0.972 11 V HN 0.181 8.372 8.190 0.002 0.000 0.484 12 T N 7.919 122.445 114.554 -0.047 0.000 2.925 12 T HA -0.003 4.296 4.350 -0.085 0.000 0.245 12 T C -0.864 173.733 174.700 -0.172 0.000 1.025 12 T CA 1.635 63.677 62.100 -0.096 0.000 1.149 12 T CB 0.821 69.632 68.868 -0.095 0.000 0.866 12 T HN 0.231 8.456 8.240 -0.025 0.000 0.437 13 K N -0.089 120.183 120.400 -0.212 0.000 2.557 13 K HA 0.193 4.327 4.320 -0.310 0.000 0.261 13 K C -2.668 173.774 176.600 -0.264 0.000 0.932 13 K CA 0.030 56.091 56.287 -0.375 0.000 0.829 13 K CB 3.497 35.517 32.500 -0.801 0.000 1.358 13 K HN -0.753 7.413 8.250 -0.140 0.000 0.430 14 A N 2.949 125.634 122.820 -0.226 0.000 2.437 14 A HA 0.991 5.395 4.320 -0.222 -0.217 0.293 14 A C -1.762 175.625 177.584 -0.328 0.000 1.038 14 A CA -0.852 51.025 52.037 -0.266 0.000 0.708 14 A CB 2.425 21.317 19.000 -0.180 0.000 1.251 14 A HN 0.293 8.304 8.150 -0.231 0.000 0.409 15 G N 0.740 109.212 108.800 -0.548 0.000 2.576 15 G HA2 0.143 4.009 3.960 -0.156 0.000 0.290 15 G HA3 0.143 4.264 3.960 0.269 0.000 0.290 15 G C -2.711 172.083 174.900 -0.177 0.000 1.442 15 G CA 0.171 45.134 45.100 -0.228 0.000 0.792 15 G HN 0.115 8.067 8.290 -0.564 0.000 0.491 16 W N 0.452 122.014 121.300 0.436 0.000 2.368 16 W HA 0.049 5.178 4.660 0.567 -0.129 0.316 16 W C -0.881 175.852 176.519 0.356 0.000 1.375 16 W CA 0.441 58.081 57.345 0.491 0.000 1.261 16 W CB 0.442 30.211 29.460 0.515 0.000 1.298 16 W HN 0.239 8.854 8.180 0.725 0.000 0.539 17 L N 0.285 121.845 121.223 0.563 0.000 2.422 17 L HA 0.362 4.954 4.340 0.418 0.000 0.264 17 L C -1.245 175.926 176.870 0.502 0.000 0.984 17 L CA -1.466 53.565 54.840 0.319 0.000 0.819 17 L CB 4.495 46.258 42.059 -0.494 0.000 1.330 17 L HN 0.371 9.021 8.230 0.700 0.000 0.410 18 F N 1.639 121.759 119.950 0.284 0.000 2.410 18 F HA 0.444 5.438 4.527 0.435 -0.206 0.349 18 F C -0.660 175.440 175.800 0.501 0.000 1.117 18 F CA -1.386 56.869 58.000 0.425 0.000 1.104 18 F CB 1.500 40.761 39.000 0.435 0.000 1.122 18 F HN -0.083 8.662 8.300 0.742 0.000 0.483 19 K N 3.222 123.919 120.400 0.495 0.000 2.339 19 K HA 0.638 5.337 4.320 0.269 -0.218 0.264 19 K C -0.181 176.350 176.600 -0.116 0.000 0.986 19 K CA -2.281 54.164 56.287 0.264 0.000 0.866 19 K CB 2.563 35.273 32.500 0.350 0.000 1.103 19 K HN 0.179 8.661 8.250 0.388 0.000 0.441 20 Q N 7.597 127.004 119.800 -0.654 0.000 2.375 20 Q HA -0.368 3.078 4.340 -1.704 -0.128 0.344 20 Q C 0.081 175.783 176.000 -0.497 0.000 1.169 20 Q CA 1.404 56.557 55.803 -1.083 0.000 1.035 20 Q CB 0.785 28.872 28.738 -1.084 0.000 1.222 20 Q HN 0.135 8.022 8.270 -0.638 0.000 0.412 21 A N 5.670 128.225 122.820 -0.441 0.000 2.535 21 A HA -0.058 4.165 4.320 -0.161 0.000 0.290 21 A C 0.324 177.790 177.584 -0.196 0.000 1.270 21 A CA 0.622 52.522 52.037 -0.228 0.000 0.937 21 A CB -0.854 18.045 19.000 -0.168 0.000 1.096 21 A HN 0.291 8.086 8.150 -0.591 0.000 0.534 22 S N 4.537 120.145 115.700 -0.153 0.000 2.380 22 S HA -0.353 4.020 4.470 -0.162 0.000 0.229 22 S C 0.626 175.164 174.600 -0.102 0.000 1.043 22 S CA 2.195 60.316 58.200 -0.131 0.000 1.038 22 S CB 0.089 63.232 63.200 -0.095 0.000 0.872 22 S HN 0.219 8.448 8.310 -0.134 0.000 0.456 23 S N -1.145 114.508 115.700 -0.078 0.000 2.617 23 S HA 0.148 4.580 4.470 -0.063 0.000 0.237 23 S C -0.963 173.606 174.600 -0.052 0.000 1.142 23 S CA -0.319 57.846 58.200 -0.058 0.000 1.167 23 S CB -0.135 63.043 63.200 -0.037 0.000 1.068 23 S HN -0.355 7.906 8.310 -0.073 0.005 0.470 24 G N 1.248 110.006 108.800 -0.070 0.000 3.211 24 G HA2 0.318 4.255 3.960 -0.037 0.000 0.167 24 G HA3 0.318 4.243 3.960 -0.058 0.000 0.167 24 G C -2.101 172.765 174.900 -0.057 0.000 1.212 24 G CA 0.045 45.112 45.100 -0.055 0.000 0.928 24 G HN -0.607 7.536 8.290 -0.095 0.090 0.607 25 V N -2.962 116.924 119.914 -0.046 0.000 2.180 25 V HA 0.215 4.310 4.120 -0.042 0.000 0.265 25 V C -0.824 175.243 176.094 -0.045 0.000 1.214 25 V CA -2.147 60.131 62.300 -0.037 0.000 1.130 25 V CB -0.567 31.247 31.823 -0.014 0.000 1.266 25 V HN -0.141 8.027 8.190 -0.037 0.000 0.473 26 K N -0.619 119.729 120.400 -0.087 0.000 3.010 26 K HA -0.392 3.813 4.320 -0.193 0.000 0.255 26 K C -0.939 175.619 176.600 -0.070 0.000 0.929 26 K CA 1.247 57.468 56.287 -0.110 0.000 0.687 26 K CB -1.184 31.285 32.500 -0.052 0.000 1.304 26 K HN 0.414 8.604 8.250 -0.099 0.000 0.479 27 Q N -5.011 114.736 119.800 -0.089 0.000 2.169 27 Q HA 0.054 4.502 4.340 0.180 0.000 0.234 27 Q C -1.091 174.862 176.000 -0.080 0.000 0.980 27 Q CA -0.918 54.907 55.803 0.036 0.000 0.941 27 Q CB 1.486 30.259 28.738 0.058 0.000 1.199 27 Q HN -0.489 7.683 8.270 -0.118 0.028 0.496 28 W N -1.284 120.076 121.300 0.099 0.000 2.619 28 W HA 0.301 5.050 4.660 0.149 0.000 0.327 28 W C -0.713 175.969 176.519 0.272 0.000 1.027 28 W CA -1.154 56.310 57.345 0.199 0.000 1.233 28 W CB 1.879 31.485 29.460 0.244 0.000 1.370 28 W HN 0.021 8.456 8.180 0.426 0.000 0.453 29 N N 4.060 122.945 118.700 0.308 0.000 2.361 29 N HA 0.337 5.133 4.740 0.094 0.000 0.302 29 N C -1.400 173.974 175.510 -0.228 0.000 1.074 29 N CA -0.873 52.222 53.050 0.075 0.000 0.850 29 N CB 3.576 42.085 38.487 0.036 0.000 1.228 29 N HN -0.150 8.365 8.380 0.225 0.000 0.491 30 K N 1.709 121.715 120.400 -0.656 0.000 2.185 30 K HA -0.186 3.498 4.320 -1.248 -0.113 0.271 30 K C -0.638 175.941 176.600 -0.035 0.000 1.013 30 K CA 0.553 56.333 56.287 -0.846 0.000 0.943 30 K CB 0.851 32.799 32.500 -0.920 0.000 0.998 30 K HN 0.382 8.358 8.250 -0.456 0.000 0.468 31 R N 3.356 124.032 120.500 0.293 0.000 2.629 31 R HA 0.192 4.777 4.340 0.409 0.000 0.266 31 R C -2.135 174.389 176.300 0.374 0.000 1.051 31 R CA -0.914 55.384 56.100 0.330 0.000 0.895 31 R CB 3.973 34.269 30.300 -0.008 0.000 1.246 31 R HN -0.037 8.449 8.270 0.360 0.000 0.459 32 W N 4.887 126.122 121.300 -0.108 0.000 2.356 32 W HA 0.006 4.347 4.660 -0.532 0.000 0.311 32 W C -2.382 174.019 176.519 -0.196 0.000 1.328 32 W CA 0.173 57.292 57.345 -0.377 0.000 1.251 32 W CB 1.155 30.283 29.460 -0.553 0.000 1.280 32 W HN -0.015 8.359 8.180 0.324 0.000 0.524 33 F N 6.528 126.132 119.950 -0.577 0.000 2.469 33 F HA 0.436 5.057 4.527 -0.080 -0.142 0.332 33 F C -1.091 174.439 175.800 -0.450 0.000 1.103 33 F CA -1.275 56.508 58.000 -0.363 0.000 0.979 33 F CB 3.396 42.139 39.000 -0.427 0.000 1.137 33 F HN 0.072 8.051 8.300 -0.534 0.000 0.463 34 V N 3.390 123.340 119.914 0.059 0.000 2.380 34 V HA 0.333 4.582 4.120 -0.038 -0.152 0.272 34 V C -1.148 175.059 176.094 0.187 0.000 1.011 34 V CA -1.086 61.263 62.300 0.080 0.000 0.826 34 V CB 1.969 33.890 31.823 0.163 0.000 1.040 34 V HN 1.033 9.215 8.190 0.178 0.114 0.441 35 L N 8.980 130.309 121.223 0.176 0.000 2.540 35 L HA -0.026 4.387 4.340 0.123 0.000 0.276 35 L C -2.336 174.570 176.870 0.059 0.000 1.212 35 L CA 1.092 55.999 54.840 0.111 0.000 0.893 35 L CB 0.210 42.287 42.059 0.030 0.000 1.138 35 L HN 0.696 8.967 8.230 0.204 0.081 0.491 36 V N 5.990 125.935 119.914 0.052 0.000 3.182 36 V HA 0.279 4.440 4.120 0.068 0.000 0.311 36 V C -1.062 175.038 176.094 0.010 0.000 1.221 36 V CA -3.419 58.925 62.300 0.074 0.000 1.060 36 V CB 3.666 35.620 31.823 0.218 0.000 1.164 36 V HN 0.713 8.803 8.190 0.005 0.104 0.466 37 D N 2.130 122.546 120.400 0.026 0.000 2.412 37 D HA -0.120 4.512 4.640 -0.013 0.000 0.257 37 D C -0.213 176.070 176.300 -0.029 0.000 1.217 37 D CA 1.800 55.800 54.000 -0.001 0.000 0.897 37 D CB -0.478 40.331 40.800 0.015 0.000 1.132 37 D HN 0.316 8.723 8.370 0.061 0.000 0.493 38 R N -2.487 117.983 120.500 -0.050 0.000 3.484 38 R HA -0.436 3.856 4.340 -0.080 0.000 0.260 38 R C -1.425 174.793 176.300 -0.137 0.000 1.053 38 R CA 1.461 57.515 56.100 -0.077 0.000 0.703 38 R CB -1.807 28.463 30.300 -0.050 0.000 1.089 38 R HN 0.408 8.653 8.270 -0.042 0.000 0.459 39 C N -5.378 113.818 119.300 -0.173 0.000 3.292 39 C HA 0.227 4.470 4.460 -0.361 0.000 0.338 39 C C -2.517 172.279 174.990 -0.324 0.000 1.323 39 C CA -0.208 58.621 59.018 -0.315 0.000 1.232 39 C CB 4.581 32.097 27.740 -0.373 0.000 1.517 39 C HN -0.434 7.706 8.230 -0.125 0.015 0.470 40 L N 0.769 121.705 121.223 -0.479 0.000 2.482 40 L HA 0.463 4.724 4.340 -0.133 0.000 0.269 40 L C -2.849 173.790 176.870 -0.385 0.000 0.967 40 L CA -0.539 54.128 54.840 -0.289 0.000 0.851 40 L CB 2.653 44.609 42.059 -0.171 0.000 1.242 40 L HN 0.138 7.999 8.230 -0.615 0.000 0.404 41 F N 5.201 125.150 119.950 -0.001 0.000 2.509 41 F HA 0.582 5.010 4.527 -0.166 0.000 0.334 41 F C -0.844 174.880 175.800 -0.126 0.000 1.060 41 F CA -1.634 56.287 58.000 -0.132 0.000 0.997 41 F CB 3.978 42.855 39.000 -0.204 0.000 1.271 41 F HN -0.061 8.310 8.300 0.118 0.000 0.488 42 Y N -5.598 114.519 120.300 -0.304 0.000 2.558 42 Y HA 0.825 5.354 4.550 -0.275 -0.144 0.333 42 Y C -3.079 172.479 175.900 -0.570 0.000 1.125 42 Y CA -1.897 55.908 58.100 -0.493 0.000 1.039 42 Y CB 2.386 40.265 38.460 -0.967 0.000 1.331 42 Y HN -0.116 7.794 8.280 -0.617 0.000 0.456 43 Y N -2.171 118.141 120.300 0.020 0.000 2.634 43 Y HA 0.371 4.869 4.550 -0.087 0.000 0.340 43 Y C 0.399 176.392 175.900 0.156 0.000 1.058 43 Y CA -1.839 56.286 58.100 0.042 0.000 1.081 43 Y CB 2.937 41.434 38.460 0.063 0.000 1.295 43 Y HN 0.677 9.111 8.280 0.439 0.110 0.487 44 K N 0.362 120.933 120.400 0.285 0.000 2.113 44 K HA -0.356 4.108 4.320 0.239 0.000 0.208 44 K C -0.917 175.857 176.600 0.291 0.000 1.047 44 K CA 3.076 59.507 56.287 0.240 0.000 0.928 44 K CB 0.545 33.144 32.500 0.164 0.000 0.716 44 K HN 0.872 9.270 8.250 0.246 0.000 0.446 45 D N -8.914 111.626 120.400 0.233 0.000 2.752 45 D HA 0.050 4.960 4.640 0.451 0.000 0.313 45 D C -0.347 175.771 176.300 -0.303 0.000 1.225 45 D CA -1.640 52.471 54.000 0.186 0.000 0.976 45 D CB 2.062 42.984 40.800 0.204 0.000 1.443 45 D HN -0.783 7.699 8.370 0.206 0.012 0.515 46 E N -2.788 116.935 120.200 -0.794 0.000 2.409 46 E HA -0.319 2.052 4.350 -3.298 0.000 0.198 46 E C 0.698 176.833 176.600 -0.775 0.000 1.024 46 E CA 2.177 57.565 56.400 -1.687 0.000 0.861 46 E CB -0.630 28.074 29.700 -1.660 0.000 0.788 46 E HN 0.214 8.383 8.360 -0.319 0.000 0.521 47 K N -2.584 117.583 120.400 -0.389 0.000 2.211 47 K HA -0.256 3.932 4.320 -0.220 0.000 0.204 47 K C 0.475 176.922 176.600 -0.254 0.000 1.047 47 K CA 1.237 57.383 56.287 -0.235 0.000 0.935 47 K CB -0.584 31.847 32.500 -0.115 0.000 0.728 47 K HN -0.279 7.738 8.250 -0.286 0.062 0.452 48 E N -4.422 115.574 120.200 -0.340 0.000 2.389 48 E HA -0.333 3.459 4.350 -0.930 0.000 0.243 48 E C -0.206 176.267 176.600 -0.211 0.000 1.154 48 E CA 0.959 57.042 56.400 -0.529 0.000 0.723 48 E CB -1.768 27.594 29.700 -0.562 0.000 1.261 48 E HN -0.504 7.622 8.360 -0.330 0.036 0.390 49 E N -1.677 118.493 120.200 -0.050 0.000 2.001 49 E HA -0.208 4.126 4.350 -0.027 0.000 0.195 49 E C 0.130 176.769 176.600 0.066 0.000 1.002 49 E CA 2.330 58.734 56.400 0.007 0.000 0.819 49 E CB 0.686 30.399 29.700 0.022 0.000 0.769 49 E HN 0.266 8.607 8.360 -0.033 0.000 0.454 50 S N -2.519 113.266 115.700 0.141 0.000 2.548 50 S HA 0.124 4.650 4.470 0.094 0.000 0.276 50 S C -1.660 172.986 174.600 0.077 0.000 1.129 50 S CA -0.589 57.672 58.200 0.102 0.000 0.931 50 S CB 1.772 64.986 63.200 0.023 0.000 1.068 50 S HN -0.095 8.313 8.310 0.163 0.000 0.480 51 I N 3.674 124.183 120.570 -0.103 0.000 2.662 51 I HA -0.285 3.270 4.170 -1.024 0.000 0.285 51 I C 0.575 176.446 176.117 -0.410 0.000 1.161 51 I CA 1.143 62.126 61.300 -0.528 0.000 1.415 51 I CB -0.044 37.618 38.000 -0.562 0.000 1.385 51 I HN 0.399 8.578 8.210 -0.052 0.000 0.552 52 L N 7.765 128.647 121.223 -0.568 0.000 2.084 52 L HA 0.127 4.351 4.340 -0.194 0.000 0.202 52 L C 0.308 176.922 176.870 -0.426 0.000 1.074 52 L CA 1.100 55.710 54.840 -0.384 0.000 0.757 52 L CB 0.538 42.475 42.059 -0.202 0.000 0.918 52 L HN 0.137 7.882 8.230 -0.809 0.000 0.444 53 G N -6.112 102.084 108.800 -1.008 0.000 2.690 53 G HA2 0.153 4.032 3.960 -0.134 0.000 0.293 53 G HA3 0.153 4.185 3.960 0.121 0.000 0.293 53 G C -3.113 171.591 174.900 -0.327 0.000 1.399 53 G CA -0.411 44.452 45.100 -0.394 0.000 0.890 53 G HN -0.800 6.290 8.290 -2.000 0.000 0.485 54 S N -0.327 115.382 115.700 0.016 0.000 2.566 54 S HA 0.524 4.934 4.470 -0.101 0.000 0.298 54 S C -0.915 173.647 174.600 -0.063 0.000 1.083 54 S CA -1.382 56.786 58.200 -0.054 0.000 0.978 54 S CB 2.093 65.266 63.200 -0.046 0.000 1.073 54 S HN -0.003 8.345 8.310 0.063 0.000 0.491 55 I N 1.442 121.859 120.570 -0.254 0.000 2.468 55 I HA 0.424 4.454 4.170 -0.234 0.000 0.285 55 I C -2.664 173.160 176.117 -0.487 0.000 1.039 55 I CA -2.891 58.206 61.300 -0.337 0.000 1.074 55 I CB 2.782 40.532 38.000 -0.417 0.000 1.228 55 I HN 0.456 8.412 8.210 -0.424 0.000 0.436 56 P HA 0.025 4.217 4.420 -0.380 0.000 0.271 56 P C -1.407 175.305 177.300 -0.980 0.000 1.220 56 P CA -0.588 62.232 63.100 -0.466 0.000 0.768 56 P CB 0.438 32.040 31.700 -0.163 0.000 0.848 57 L N 3.103 123.917 121.223 -0.681 0.000 3.030 57 L HA 0.232 3.765 4.340 -1.344 0.000 0.252 57 L C -1.413 175.318 176.870 -0.232 0.000 1.316 57 L CA -0.890 53.540 54.840 -0.683 0.000 0.975 57 L CB 0.553 42.374 42.059 -0.397 0.000 1.357 57 L HN 0.222 8.191 8.230 -0.435 0.000 0.534 58 L N 0.444 121.644 121.223 -0.039 0.000 2.280 58 L HA 0.269 4.619 4.340 0.017 0.000 0.287 58 L C -0.379 176.534 176.870 0.072 0.000 1.023 58 L CA -0.514 54.356 54.840 0.050 0.000 0.819 58 L CB 1.361 43.430 42.059 0.017 0.000 1.212 58 L HN -0.280 7.854 8.230 -0.066 0.057 0.420 59 S N 0.517 116.266 115.700 0.083 0.000 3.561 59 S HA -0.441 4.195 4.470 0.109 -0.101 0.318 59 S C -1.322 173.335 174.600 0.095 0.000 1.181 59 S CA 1.649 59.908 58.200 0.097 0.000 0.916 59 S CB -1.023 62.290 63.200 0.189 0.000 0.966 59 S HN -0.080 8.276 8.310 0.076 0.000 0.550 60 F N -1.032 118.850 119.950 -0.112 0.000 2.378 60 F HA -0.077 4.455 4.527 0.007 0.000 0.319 60 F C 0.121 175.945 175.800 0.040 0.000 1.155 60 F CA 0.535 58.511 58.000 -0.040 0.000 1.157 60 F CB 0.932 39.885 39.000 -0.078 0.000 1.252 60 F HN -0.546 7.919 8.300 0.337 0.037 0.550 61 R N 2.071 122.689 120.500 0.197 0.000 2.335 61 R HA 0.252 4.669 4.340 0.129 0.000 0.302 61 R C -1.594 174.801 176.300 0.157 0.000 1.147 61 R CA -1.140 55.042 56.100 0.136 0.000 1.111 61 R CB 0.472 30.815 30.300 0.072 0.000 1.122 61 R HN 0.196 8.565 8.270 0.165 0.000 0.557 62 V N 7.084 127.102 119.914 0.173 0.000 2.407 62 V HA 0.637 5.103 4.120 0.224 -0.212 0.278 62 V C -1.072 175.120 176.094 0.165 0.000 1.037 62 V CA -0.575 61.846 62.300 0.201 0.000 0.900 62 V CB 0.766 32.722 31.823 0.222 0.000 0.983 62 V HN 0.383 8.668 8.190 0.159 0.000 0.459 63 A N 5.729 128.666 122.820 0.196 0.000 2.567 63 A HA 0.134 4.535 4.320 0.135 0.000 0.291 63 A C -2.708 175.008 177.584 0.220 0.000 1.048 63 A CA -0.416 51.719 52.037 0.163 0.000 0.661 63 A CB 2.922 21.989 19.000 0.111 0.000 1.288 63 A HN 0.192 8.485 8.150 0.238 0.000 0.424 64 A N 0.428 123.361 122.820 0.189 0.000 2.587 64 A HA -0.103 4.536 4.320 0.297 -0.141 0.235 64 A C 0.730 178.433 177.584 0.198 0.000 1.044 64 A CA 0.727 52.892 52.037 0.213 0.000 0.754 64 A CB -0.378 18.711 19.000 0.148 0.000 0.968 64 A HN 0.091 8.324 8.150 0.139 0.000 0.509 65 V N -0.750 119.302 119.914 0.230 0.000 3.625 65 V HA -0.273 4.003 4.120 0.260 0.000 0.302 65 V C 0.083 176.272 176.094 0.159 0.000 1.112 65 V CA 0.926 63.366 62.300 0.234 0.000 1.173 65 V CB 0.920 32.905 31.823 0.270 0.000 1.096 65 V HN -0.027 8.319 8.190 0.262 0.000 0.486 66 Q N -0.421 119.472 119.800 0.154 0.000 2.351 66 Q HA 0.475 4.864 4.340 0.083 0.000 0.273 66 Q C -1.053 174.987 176.000 0.068 0.000 1.077 66 Q CA -3.210 52.651 55.803 0.098 0.000 0.843 66 Q CB 1.676 30.469 28.738 0.092 0.000 1.367 66 Q HN -0.186 8.449 8.270 0.210 -0.239 0.449 67 P HA 0.044 4.472 4.420 0.012 0.000 0.230 67 P C -0.412 176.898 177.300 0.016 0.000 1.158 67 P CA 1.218 64.330 63.100 0.021 0.000 0.769 67 P CB 0.211 31.921 31.700 0.016 0.000 0.807 68 S N -2.790 112.927 115.700 0.028 0.000 2.556 68 S HA 0.079 4.555 4.470 0.011 0.000 0.216 68 S C -0.066 174.549 174.600 0.024 0.000 0.970 68 S CA 0.823 59.036 58.200 0.022 0.000 0.912 68 S CB -0.100 63.116 63.200 0.027 0.000 0.790 68 S HN -0.024 8.243 8.310 0.042 0.068 0.504 69 D N 0.655 121.073 120.400 0.029 0.000 2.342 69 D HA 0.162 4.815 4.640 0.022 0.000 0.221 69 D C -1.267 174.979 176.300 -0.090 0.000 1.101 69 D CA -0.287 53.717 54.000 0.005 0.000 0.837 69 D CB -0.220 40.640 40.800 0.101 0.000 0.938 69 D HN -0.696 7.514 8.370 0.037 0.182 0.508 70 N N -1.840 116.829 118.700 -0.052 0.000 2.716 70 N HA -0.422 4.296 4.740 -0.037 0.000 0.250 70 N C -1.592 173.879 175.510 -0.066 0.000 1.033 70 N CA 1.363 54.380 53.050 -0.056 0.000 0.727 70 N CB -0.736 37.715 38.487 -0.061 0.000 0.950 70 N HN -0.247 8.029 8.380 -0.025 0.088 0.541 71 I N -0.516 120.017 120.570 -0.062 0.000 2.307 71 I HA 0.149 4.305 4.170 -0.023 0.000 0.287 71 I C -0.001 176.070 176.117 -0.076 0.000 1.054 71 I CA -1.845 59.421 61.300 -0.058 0.000 1.218 71 I CB -2.287 35.685 38.000 -0.047 0.000 1.398 71 I HN -0.058 8.119 8.210 -0.046 0.006 0.475 72 S N 8.699 124.344 115.700 -0.091 0.000 3.266 72 S HA 0.119 4.527 4.470 -0.103 0.000 0.209 72 S C -1.189 173.286 174.600 -0.209 0.000 1.409 72 S CA -0.142 57.986 58.200 -0.119 0.000 1.179 72 S CB -0.625 62.526 63.200 -0.081 0.000 1.218 72 S HN 0.442 8.718 8.310 -0.056 0.000 0.514 73 R N 0.689 121.034 120.500 -0.258 0.000 2.548 73 R HA 0.120 4.262 4.340 -0.330 0.000 0.280 73 R C -1.716 174.400 176.300 -0.308 0.000 1.061 73 R CA -0.513 55.373 56.100 -0.356 0.000 0.915 73 R CB 2.517 32.457 30.300 -0.601 0.000 1.210 73 R HN -0.780 7.301 8.270 -0.205 0.066 0.442 74 K N 2.977 123.152 120.400 -0.375 0.000 2.237 74 K HA -0.019 4.074 4.320 -0.378 0.000 0.270 74 K C -0.253 176.007 176.600 -0.567 0.000 1.015 74 K CA -0.104 55.845 56.287 -0.563 0.000 0.949 74 K CB 0.684 32.674 32.500 -0.850 0.000 0.976 74 K HN 0.358 8.389 8.250 -0.364 0.000 0.472 75 H N -4.193 114.885 119.070 0.014 0.000 2.819 75 H HA -0.312 4.550 4.556 0.101 -0.246 0.323 75 H C -1.418 174.001 175.328 0.151 0.000 1.243 75 H CA 0.255 56.351 56.048 0.080 0.000 1.163 75 H CB -2.524 27.277 29.762 0.065 0.000 1.493 75 H HN 0.380 8.512 8.280 -0.247 0.000 0.434 76 T N -1.820 112.863 114.554 0.215 0.000 2.887 76 T HA 0.856 5.484 4.350 0.257 -0.124 0.288 76 T C -1.043 173.900 174.700 0.404 0.000 1.021 76 T CA -0.791 61.443 62.100 0.222 0.000 1.000 76 T CB 3.382 72.241 68.868 -0.015 0.000 1.034 76 T HN -0.351 7.978 8.240 0.149 0.000 0.467 77 F N 0.196 120.259 119.950 0.188 0.000 2.613 77 F HA 0.587 5.380 4.527 0.162 -0.169 0.314 77 F C -3.069 172.828 175.800 0.161 0.000 1.075 77 F CA -2.695 55.412 58.000 0.179 0.000 0.945 77 F CB 3.346 42.447 39.000 0.168 0.000 1.310 77 F HN 1.039 9.209 8.300 -0.216 0.000 0.467 78 K N -2.699 117.778 120.400 0.129 0.000 2.375 78 K HA 0.738 4.839 4.320 -0.571 -0.124 0.249 78 K C -1.897 174.638 176.600 -0.108 0.000 0.942 78 K CA -2.046 54.069 56.287 -0.287 0.000 0.806 78 K CB 3.936 36.134 32.500 -0.503 0.000 1.227 78 K HN 0.756 9.157 8.250 0.250 0.000 0.430 79 A N 2.022 124.732 122.820 -0.184 0.000 2.375 79 A HA 0.744 5.386 4.320 0.152 -0.231 0.291 79 A C -2.029 175.661 177.584 0.178 0.000 1.160 79 A CA -1.350 50.755 52.037 0.113 0.000 0.747 79 A CB 2.591 21.752 19.000 0.269 0.000 1.170 79 A HN 0.847 8.602 8.150 -0.457 0.120 0.458 80 E N 5.251 125.520 120.200 0.114 0.000 2.367 80 E HA 0.780 5.393 4.350 0.132 -0.184 0.273 80 E C -1.278 175.213 176.600 -0.182 0.000 0.903 80 E CA -1.880 54.526 56.400 0.012 0.000 0.764 80 E CB 3.490 33.148 29.700 -0.071 0.000 1.252 80 E HN -0.332 8.081 8.360 0.089 0.000 0.446 81 H N 3.952 122.667 119.070 -0.592 0.000 2.533 81 H HA -0.010 4.114 4.556 -0.720 0.000 0.271 81 H C -0.604 174.537 175.328 -0.312 0.000 1.000 81 H CA -0.304 55.325 56.048 -0.697 0.000 1.149 81 H CB 0.626 29.826 29.762 -0.936 0.000 1.375 81 H HN -0.184 7.921 8.280 -0.293 0.000 0.582 82 A N -3.030 119.700 122.820 -0.150 0.000 3.002 82 A HA -0.286 4.161 4.320 -0.092 -0.182 0.272 82 A C -0.949 176.540 177.584 -0.159 0.000 1.421 82 A CA 0.844 52.800 52.037 -0.135 0.000 0.766 82 A CB -2.032 16.891 19.000 -0.128 0.000 1.034 82 A HN 0.130 8.114 8.150 -0.125 0.092 0.541 83 G N -4.501 104.216 108.800 -0.137 0.000 4.003 83 G HA2 -0.222 3.686 3.960 -0.086 0.000 0.204 83 G HA3 -0.222 3.650 3.960 -0.146 0.000 0.204 83 G C 0.625 175.478 174.900 -0.079 0.000 1.077 83 G CA 0.308 45.339 45.100 -0.115 0.000 0.872 83 G HN -0.091 8.128 8.290 -0.119 0.000 0.350 84 V N 1.198 121.068 119.914 -0.074 0.000 2.216 84 V HA -0.284 3.845 4.120 0.016 0.000 0.242 84 V C -0.015 176.094 176.094 0.025 0.000 1.042 84 V CA 2.396 64.704 62.300 0.013 0.000 0.991 84 V CB 0.433 32.315 31.823 0.098 0.000 0.633 84 V HN 0.107 8.217 8.190 -0.133 0.000 0.449 85 R N -3.891 116.637 120.500 0.047 0.000 2.710 85 R HA 0.152 4.452 4.340 -0.067 0.000 0.270 85 R C -1.963 174.324 176.300 -0.022 0.000 1.021 85 R CA -0.323 55.770 56.100 -0.012 0.000 0.889 85 R CB 3.078 33.361 30.300 -0.029 0.000 1.243 85 R HN -0.231 8.067 8.270 0.048 0.000 0.464 86 T N 4.102 118.551 114.554 -0.175 0.000 2.874 86 T HA 0.211 4.478 4.350 -0.138 0.000 0.321 86 T C -1.089 173.352 174.700 -0.431 0.000 1.075 86 T CA -0.447 61.517 62.100 -0.228 0.000 0.966 86 T CB 0.303 69.064 68.868 -0.178 0.000 1.001 86 T HN 0.089 8.197 8.240 -0.220 0.000 0.476 87 Y N 6.420 126.470 120.300 -0.416 0.000 2.316 87 Y HA 0.036 4.352 4.550 -0.390 0.000 0.324 87 Y C -0.926 174.316 175.900 -1.097 0.000 1.267 87 Y CA -0.308 57.444 58.100 -0.581 0.000 1.311 87 Y CB 1.857 40.053 38.460 -0.439 0.000 1.267 87 Y HN 0.703 8.954 8.280 0.115 0.098 0.516 88 F N -2.060 117.405 119.950 -0.808 0.000 2.578 88 F HA 0.484 4.767 4.527 -0.637 -0.139 0.311 88 F C -1.388 173.801 175.800 -1.018 0.000 1.094 88 F CA -1.096 56.462 58.000 -0.737 0.000 0.923 88 F CB 4.612 43.429 39.000 -0.306 0.000 1.230 88 F HN 0.096 8.004 8.300 -0.652 0.000 0.450 89 F N 0.061 119.867 119.950 -0.241 0.000 2.581 89 F HA 0.892 5.631 4.527 -0.094 -0.268 0.311 89 F C -1.330 174.155 175.800 -0.525 0.000 1.113 89 F CA -1.918 55.758 58.000 -0.539 0.000 0.935 89 F CB 4.274 42.526 39.000 -1.246 0.000 1.232 89 F HN 0.956 8.939 8.300 -0.529 0.000 0.445 90 S N 1.975 117.708 115.700 0.054 0.000 2.530 90 S HA 0.461 5.009 4.470 -0.045 -0.105 0.322 90 S C -0.909 173.752 174.600 0.101 0.000 1.085 90 S CA -1.855 56.310 58.200 -0.058 0.000 1.096 90 S CB 1.388 64.319 63.200 -0.449 0.000 0.988 90 S HN 0.114 8.601 8.310 0.294 0.000 0.466 91 A N 8.616 131.582 122.820 0.244 0.000 2.328 91 A HA 0.350 4.829 4.320 0.266 0.000 0.284 91 A C -0.022 177.672 177.584 0.183 0.000 1.160 91 A CA -0.828 51.372 52.037 0.271 0.000 0.818 91 A CB 0.778 19.990 19.000 0.353 0.000 1.087 91 A HN 0.491 8.839 8.150 0.330 0.000 0.504 92 E N 2.115 122.415 120.200 0.166 0.000 2.204 92 E HA -0.259 4.096 4.350 0.009 0.000 0.195 92 E C -0.200 176.473 176.600 0.121 0.000 0.990 92 E CA 2.164 58.626 56.400 0.104 0.000 0.821 92 E CB 0.485 30.272 29.700 0.144 0.000 0.750 92 E HN 0.594 9.096 8.360 0.237 0.000 0.477 93 S N -4.944 110.811 115.700 0.092 0.000 2.568 93 S HA 0.339 4.738 4.470 -0.118 0.000 0.293 93 S C -1.875 172.558 174.600 -0.278 0.000 1.089 93 S CA -2.399 55.756 58.200 -0.075 0.000 0.945 93 S CB 2.045 65.240 63.200 -0.010 0.000 1.077 93 S HN -0.729 7.634 8.310 0.143 0.033 0.485 94 P HA 0.069 4.110 4.420 -0.632 0.000 0.217 94 P C 0.781 177.970 177.300 -0.186 0.000 1.151 94 P CA 2.040 64.751 63.100 -0.647 0.000 0.828 94 P CB 0.561 31.866 31.700 -0.657 0.000 0.788 95 E N -3.132 116.989 120.200 -0.131 0.000 2.204 95 E HA -0.282 4.036 4.350 -0.053 0.000 0.195 95 E C 2.160 178.748 176.600 -0.018 0.000 0.990 95 E CA 2.743 59.109 56.400 -0.056 0.000 0.821 95 E CB -1.259 28.417 29.700 -0.040 0.000 0.750 95 E HN 0.548 8.811 8.360 -0.162 0.000 0.477 96 E N 0.042 120.259 120.200 0.029 0.000 2.021 96 E HA -0.284 4.110 4.350 0.073 0.000 0.189 96 E C 1.814 178.523 176.600 0.182 0.000 0.980 96 E CA 2.442 58.924 56.400 0.137 0.000 0.803 96 E CB -0.272 29.584 29.700 0.260 0.000 0.766 96 E HN -0.846 7.380 8.360 0.004 0.136 0.449 97 Q N 0.352 120.246 119.800 0.157 0.000 2.028 97 Q HA -0.542 3.814 4.340 0.027 0.000 0.213 97 Q C 2.022 177.950 176.000 -0.120 0.000 1.017 97 Q CA 3.718 59.556 55.803 0.058 0.000 0.875 97 Q CB -0.084 28.765 28.738 0.185 0.000 0.962 97 Q HN -0.506 7.850 8.270 0.144 0.000 0.413 98 E N -1.466 118.707 120.200 -0.045 0.000 2.033 98 E HA -0.427 3.881 4.350 -0.070 0.000 0.199 98 E C 2.128 178.669 176.600 -0.099 0.000 1.011 98 E CA 2.627 58.988 56.400 -0.065 0.000 0.815 98 E CB -0.534 29.146 29.700 -0.033 0.000 0.755 98 E HN -0.689 7.669 8.360 -0.004 0.000 0.451 99 A N -0.445 122.317 122.820 -0.097 0.000 1.915 99 A HA -0.335 3.895 4.320 -0.150 0.000 0.220 99 A C 1.997 179.442 177.584 -0.233 0.000 1.198 99 A CA 2.927 54.861 52.037 -0.171 0.000 0.647 99 A CB -0.681 18.191 19.000 -0.213 0.000 0.825 99 A HN -0.727 7.383 8.150 -0.066 0.000 0.456 100 W N -1.964 119.168 121.300 -0.281 0.000 2.352 100 W HA -0.408 4.112 4.660 -0.234 0.000 0.322 100 W C 2.293 178.596 176.519 -0.361 0.000 1.208 100 W CA 3.903 61.034 57.345 -0.357 0.000 1.286 100 W CB -0.050 29.069 29.460 -0.568 0.000 1.167 100 W HN -0.123 8.040 8.180 -0.024 0.002 0.469 101 I N -1.875 118.541 120.570 -0.257 0.000 2.227 101 I HA -0.748 3.368 4.170 -0.089 0.000 0.250 101 I C 2.067 178.160 176.117 -0.040 0.000 1.087 101 I CA 3.904 65.117 61.300 -0.146 0.000 1.352 101 I CB -0.563 37.361 38.000 -0.127 0.000 1.043 101 I HN 0.042 7.985 8.210 -0.445 0.000 0.425 102 Q N -2.797 116.963 119.800 -0.067 0.000 2.165 102 Q HA -0.277 4.046 4.340 -0.028 0.000 0.197 102 Q C 2.702 178.664 176.000 -0.064 0.000 0.952 102 Q CA 2.819 58.589 55.803 -0.054 0.000 0.848 102 Q CB 0.023 28.720 28.738 -0.068 0.000 0.931 102 Q HN -0.311 7.874 8.270 -0.099 0.026 0.470 103 A N 1.501 124.255 122.820 -0.111 0.000 1.835 103 A HA -0.200 4.037 4.320 -0.137 0.000 0.215 103 A C 1.854 179.401 177.584 -0.061 0.000 1.199 103 A CA 3.099 55.050 52.037 -0.143 0.000 0.615 103 A CB -0.338 18.471 19.000 -0.318 0.000 0.838 103 A HN 0.480 8.360 8.150 -0.141 0.185 0.444 104 M N -3.700 115.915 119.600 0.025 0.000 2.476 104 M HA -0.174 4.321 4.480 0.024 0.000 0.262 104 M C 2.110 178.438 176.300 0.048 0.000 1.079 104 M CA 2.631 57.973 55.300 0.070 0.000 1.104 104 M CB 0.001 32.718 32.600 0.195 0.000 1.409 104 M HN -0.126 8.203 8.290 0.064 0.000 0.467 105 G N -0.467 108.361 108.800 0.046 0.000 2.395 105 G HA2 -0.317 3.692 3.960 0.083 0.000 0.214 105 G HA3 -0.317 3.873 3.960 0.048 -0.202 0.214 105 G C 0.627 175.544 174.900 0.029 0.000 1.177 105 G CA 1.420 46.552 45.100 0.052 0.000 0.794 105 G HN -0.508 7.663 8.290 0.031 0.137 0.532 106 E N 2.290 122.492 120.200 0.004 0.000 2.058 106 E HA -0.404 3.949 4.350 0.005 0.000 0.194 106 E C 1.303 177.901 176.600 -0.003 0.000 0.997 106 E CA 2.644 59.041 56.400 -0.004 0.000 0.801 106 E CB -0.607 29.080 29.700 -0.022 0.000 0.746 106 E HN 0.003 8.245 8.360 -0.008 0.113 0.450 107 A N -2.499 120.312 122.820 -0.015 0.000 2.032 107 A HA -0.269 4.037 4.320 -0.022 0.000 0.221 107 A C 1.187 178.763 177.584 -0.014 0.000 1.165 107 A CA 2.277 54.300 52.037 -0.024 0.000 0.645 107 A CB -0.215 18.758 19.000 -0.044 0.000 0.807 107 A HN -0.654 7.483 8.150 -0.021 0.000 0.453 108 A N -4.200 118.625 122.820 0.008 0.000 1.984 108 A HA 0.182 4.723 4.320 0.028 -0.204 0.214 108 A C -0.509 177.109 177.584 0.056 0.000 1.173 108 A CA 0.314 52.378 52.037 0.044 0.000 0.673 108 A CB 1.093 20.151 19.000 0.098 0.000 0.830 108 A HN -0.588 7.405 8.150 0.013 0.165 0.453 109 R N -1.925 118.601 120.500 0.044 0.000 2.560 109 R HA -0.024 4.346 4.340 0.051 0.000 0.270 109 R C -1.508 174.808 176.300 0.027 0.000 1.074 109 R CA -0.090 56.035 56.100 0.040 0.000 1.140 109 R CB 1.026 31.346 30.300 0.034 0.000 1.073 109 R HN -0.324 7.865 8.270 0.036 0.102 0.527 110 V N 2.812 122.742 119.914 0.028 0.000 2.447 110 V HA 0.164 4.294 4.120 0.015 0.000 0.292 110 V C -0.490 175.614 176.094 0.017 0.000 1.021 110 V CA -1.318 60.994 62.300 0.021 0.000 0.850 110 V CB 1.122 32.959 31.823 0.024 0.000 1.005 110 V HN 0.109 8.318 8.190 0.032 0.000 0.426 111 Q N 8.285 128.092 119.800 0.012 0.000 2.443 111 Q HA 0.025 4.372 4.340 0.011 0.000 0.232 111 Q C 0.052 176.057 176.000 0.009 0.000 1.026 111 Q CA 0.509 56.318 55.803 0.010 0.000 0.924 111 Q CB 0.488 29.229 28.738 0.005 0.000 1.256 111 Q HN 0.098 8.374 8.270 0.009 0.000 0.519 112 S N -2.889 112.815 115.700 0.008 0.000 3.491 112 S HA -0.281 4.193 4.470 0.007 0.000 0.371 112 S C -0.545 174.061 174.600 0.010 0.000 0.980 112 S CA 0.458 58.662 58.200 0.008 0.000 1.204 112 S CB -1.410 61.794 63.200 0.006 0.000 0.915 112 S HN 0.227 8.541 8.310 0.008 0.000 0.482 113 G N 0.039 108.847 108.800 0.012 0.000 2.533 113 G HA2 0.369 4.337 3.960 0.013 0.000 0.304 113 G HA3 0.369 4.339 3.960 0.017 0.000 0.304 113 G C -2.711 172.197 174.900 0.014 0.000 1.263 113 G CA -1.755 43.353 45.100 0.014 0.000 0.964 113 G HN -0.277 8.018 8.290 0.012 0.002 0.479 114 P HA 0.060 4.486 4.420 0.011 0.000 0.282 114 P C -0.334 176.974 177.300 0.014 0.000 1.286 114 P CA -0.705 62.403 63.100 0.013 0.000 0.777 114 P CB 0.991 32.698 31.700 0.012 0.000 1.184 115 S N -2.528 113.179 115.700 0.012 0.000 3.486 115 S HA -0.284 4.191 4.470 0.008 0.000 0.371 115 S C -1.211 173.397 174.600 0.014 0.000 1.001 115 S CA 0.634 58.841 58.200 0.011 0.000 1.164 115 S CB -0.508 62.699 63.200 0.012 0.000 0.911 115 S HN 0.340 8.656 8.310 0.010 0.000 0.472 116 S N -1.092 114.616 115.700 0.013 0.000 2.566 116 S HA 0.132 4.611 4.470 0.015 0.000 0.273 116 S C -1.012 173.596 174.600 0.012 0.000 1.157 116 S CA -0.937 57.271 58.200 0.015 0.000 0.938 116 S CB 1.121 64.332 63.200 0.018 0.000 1.087 116 S HN -0.226 8.081 8.310 0.011 0.009 0.474 117 G N 0.000 108.807 108.800 0.012 0.000 5.446 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 117 G CA 0.000 45.106 45.100 0.010 0.000 0.502 117 G HN 0.000 8.298 8.290 0.013 0.000 0.925