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 2dbc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKFG ELREISGNQY VNEVTNAEKD LWVVIHLYRS SVPMCLVVNQ DATA SEQUENCE HLSVLARKFP ETKFVKAIVN SCIEHYHDNC LPTIFVYKNG QIEGKFIGII DATA SEQUENCE ECGGINLKLE ELEWKLSEVG AIQSDLEENS GPSSG 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 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 S N -0.891 114.818 115.700 0.014 0.000 2.599 2 S HA 0.539 5.021 4.470 0.018 0.000 0.287 2 S C -0.013 174.595 174.600 0.013 0.000 1.105 2 S CA -0.433 57.777 58.200 0.016 0.000 0.899 2 S CB 3.193 66.403 63.200 0.018 0.000 1.100 2 S HN 0.626 8.943 8.310 0.012 0.000 0.482 3 S N 1.135 116.843 115.700 0.014 0.000 2.877 3 S HA 0.300 4.775 4.470 0.009 0.000 0.230 3 S C -0.452 174.154 174.600 0.010 0.000 0.999 3 S CA 0.017 58.224 58.200 0.011 0.000 0.866 3 S CB 0.648 63.854 63.200 0.010 0.000 0.819 3 S HN 0.764 9.084 8.310 0.017 0.000 0.607 4 G N 3.685 112.493 108.800 0.012 0.000 2.372 4 G HA2 -0.128 3.840 3.960 0.014 0.000 0.207 4 G HA3 -0.128 3.837 3.960 0.008 0.000 0.207 4 G C -1.822 173.083 174.900 0.008 0.000 1.473 4 G CA -0.612 44.495 45.100 0.011 0.000 1.183 4 G HN -0.171 8.128 8.290 0.014 0.000 0.607 5 S N 3.252 118.960 115.700 0.013 0.000 2.457 5 S HA 0.028 4.498 4.470 0.001 0.000 0.294 5 S C -0.130 174.468 174.600 -0.004 0.000 1.201 5 S CA 0.227 58.431 58.200 0.007 0.000 1.112 5 S CB 0.570 63.784 63.200 0.023 0.000 1.018 5 S HN -0.124 8.198 8.310 0.020 0.000 0.511 6 S N 6.093 121.781 115.700 -0.020 0.000 2.545 6 S HA 0.065 4.525 4.470 -0.017 0.000 0.275 6 S C 0.359 174.924 174.600 -0.059 0.000 1.299 6 S CA 0.331 58.514 58.200 -0.029 0.000 1.048 6 S CB 1.029 64.213 63.200 -0.027 0.000 0.938 6 S HN -0.044 8.254 8.310 -0.020 0.000 0.496 7 G N 1.552 110.322 108.800 -0.050 0.000 2.442 7 G HA2 -0.056 3.955 3.960 -0.108 0.000 0.249 7 G HA3 -0.056 3.880 3.960 -0.039 0.000 0.249 7 G C -0.781 174.042 174.900 -0.127 0.000 1.263 7 G CA -0.054 44.998 45.100 -0.080 0.000 0.846 7 G HN 0.317 8.590 8.290 -0.028 0.000 0.555 8 K N 1.598 121.831 120.400 -0.279 0.000 2.403 8 K HA 0.256 4.502 4.320 -0.123 0.000 0.199 8 K C 0.306 176.858 176.600 -0.079 0.000 1.199 8 K CA 0.261 56.371 56.287 -0.294 0.000 0.924 8 K CB 1.597 33.757 32.500 -0.567 0.000 1.137 8 K HN 0.460 8.477 8.250 -0.389 0.000 0.510 9 F N -0.968 119.023 119.950 0.067 0.000 2.452 9 F HA 0.170 4.734 4.527 0.061 0.000 0.353 9 F C -0.235 175.614 175.800 0.082 0.000 1.089 9 F CA -1.959 56.088 58.000 0.077 0.000 1.080 9 F CB 0.867 39.929 39.000 0.102 0.000 1.399 9 F HN -0.856 7.151 8.300 -0.488 0.000 0.492 10 G N -1.891 107.093 108.800 0.308 0.000 4.783 10 G HA2 0.017 4.255 3.960 0.181 0.000 0.225 10 G HA3 0.017 4.053 3.960 0.126 0.000 0.225 10 G C -2.378 172.594 174.900 0.120 0.000 1.572 10 G CA 0.374 45.579 45.100 0.176 0.000 1.037 10 G HN 0.107 8.599 8.290 0.337 0.000 0.487 11 E N -4.368 115.915 120.200 0.139 0.000 2.417 11 E HA 0.106 4.478 4.350 0.036 0.000 0.280 11 E C -2.547 174.098 176.600 0.075 0.000 1.112 11 E CA -1.647 54.795 56.400 0.070 0.000 0.863 11 E CB 1.914 31.641 29.700 0.045 0.000 1.346 11 E HN -0.805 7.681 8.360 0.211 0.000 0.443 12 L N 1.462 122.702 121.223 0.028 0.000 2.264 12 L HA 0.127 4.523 4.340 0.093 0.000 0.289 12 L C -0.633 176.242 176.870 0.010 0.000 1.044 12 L CA -0.055 54.804 54.840 0.032 0.000 0.807 12 L CB 0.385 42.434 42.059 -0.016 0.000 1.192 12 L HN 0.235 8.466 8.230 0.001 0.000 0.425 13 R N 5.606 126.114 120.500 0.013 0.000 2.902 13 R HA 0.370 4.704 4.340 -0.011 0.000 0.258 13 R C -1.781 174.521 176.300 0.003 0.000 1.071 13 R CA -1.522 54.572 56.100 -0.010 0.000 1.024 13 R CB 3.506 33.779 30.300 -0.045 0.000 1.184 13 R HN 0.014 8.306 8.270 0.037 0.000 0.492 14 E N 1.798 122.002 120.200 0.007 0.000 2.212 14 E HA 0.671 5.184 4.350 0.049 -0.134 0.268 14 E C -0.811 175.804 176.600 0.026 0.000 0.902 14 E CA -1.565 54.856 56.400 0.035 0.000 0.779 14 E CB 2.294 32.030 29.700 0.060 0.000 1.172 14 E HN 0.073 8.433 8.360 -0.000 0.000 0.409 15 I N 0.946 121.541 120.570 0.041 0.000 3.002 15 I HA 0.478 4.657 4.170 0.014 0.000 0.310 15 I C -1.451 174.696 176.117 0.050 0.000 1.087 15 I CA -1.681 59.636 61.300 0.028 0.000 1.017 15 I CB 3.014 41.018 38.000 0.006 0.000 1.226 15 I HN -0.164 8.085 8.210 0.065 0.000 0.443 16 S N -0.041 115.682 115.700 0.038 0.000 2.686 16 S HA 0.180 4.672 4.470 0.036 0.000 0.270 16 S C 1.624 176.257 174.600 0.055 0.000 1.194 16 S CA -0.649 57.573 58.200 0.037 0.000 0.990 16 S CB 2.052 65.264 63.200 0.019 0.000 1.029 16 S HN -0.127 8.197 8.310 0.024 0.000 0.560 17 G N 2.294 111.112 108.800 0.030 0.000 2.484 17 G HA2 -0.323 3.656 3.960 0.033 0.000 0.215 17 G HA3 -0.323 3.625 3.960 -0.020 0.000 0.215 17 G C 1.571 176.492 174.900 0.036 0.000 1.219 17 G CA 2.439 47.550 45.100 0.018 0.000 0.791 17 G HN 0.707 9.004 8.290 0.013 0.000 0.550 18 N N 0.609 119.317 118.700 0.013 0.000 2.334 18 N HA -0.240 4.502 4.740 0.005 0.000 0.187 18 N C 1.373 176.901 175.510 0.030 0.000 1.016 18 N CA 2.734 55.791 53.050 0.013 0.000 0.879 18 N CB -0.499 37.989 38.487 0.001 0.000 0.965 18 N HN 0.165 8.547 8.380 0.002 0.000 0.438 19 Q N -2.040 117.784 119.800 0.039 0.000 2.212 19 Q HA -0.216 4.129 4.340 0.008 0.000 0.199 19 Q C 1.692 177.717 176.000 0.041 0.000 0.950 19 Q CA 2.635 58.453 55.803 0.025 0.000 0.863 19 Q CB -0.633 28.112 28.738 0.011 0.000 0.944 19 Q HN -0.175 7.969 8.270 0.040 0.150 0.465 20 Y N 1.746 122.008 120.300 -0.064 0.000 2.096 20 Y HA -0.505 3.999 4.550 -0.077 0.000 0.278 20 Y C 1.721 177.540 175.900 -0.135 0.000 1.192 20 Y CA 3.561 61.607 58.100 -0.090 0.000 1.143 20 Y CB -0.479 37.927 38.460 -0.090 0.000 0.963 20 Y HN -0.284 7.988 8.280 0.174 0.113 0.505 21 V N -1.563 118.482 119.914 0.218 0.000 2.231 21 V HA -0.483 3.683 4.120 0.077 0.000 0.240 21 V C 2.087 178.159 176.094 -0.037 0.000 1.039 21 V CA 3.963 66.312 62.300 0.082 0.000 0.998 21 V CB -0.038 31.825 31.823 0.066 0.000 0.639 21 V HN -0.651 7.667 8.190 0.220 0.004 0.451 22 N N -2.038 116.652 118.700 -0.017 0.000 2.322 22 N HA -0.415 4.308 4.740 -0.028 0.000 0.189 22 N C 1.299 176.776 175.510 -0.056 0.000 1.012 22 N CA 2.990 56.022 53.050 -0.031 0.000 0.880 22 N CB -0.125 38.352 38.487 -0.017 0.000 0.967 22 N HN -0.472 7.912 8.380 0.007 0.000 0.439 23 E N -2.395 117.752 120.200 -0.089 0.000 2.067 23 E HA -0.016 4.282 4.350 -0.086 0.000 0.194 23 E C 1.277 177.771 176.600 -0.178 0.000 0.950 23 E CA 1.011 57.338 56.400 -0.121 0.000 0.872 23 E CB 0.817 30.438 29.700 -0.131 0.000 0.877 23 E HN -0.139 7.927 8.360 -0.084 0.244 0.470 24 V N -1.286 118.435 119.914 -0.323 0.000 2.223 24 V HA -0.408 3.546 4.120 -0.276 0.000 0.244 24 V C 2.626 178.533 176.094 -0.312 0.000 1.045 24 V CA 4.284 66.337 62.300 -0.411 0.000 1.000 24 V CB -0.852 30.456 31.823 -0.859 0.000 0.635 24 V HN 0.210 8.071 8.190 -0.390 0.094 0.445 25 T N 2.002 116.350 114.554 -0.344 0.000 2.597 25 T HA -0.331 3.922 4.350 -0.163 0.000 0.267 25 T C 1.090 175.740 174.700 -0.083 0.000 1.053 25 T CA 4.043 66.038 62.100 -0.175 0.000 1.165 25 T CB -0.450 68.360 68.868 -0.097 0.000 0.863 25 T HN -0.560 7.429 8.240 -0.420 0.000 0.427 26 N N -0.403 118.251 118.700 -0.077 0.000 2.416 26 N HA -0.020 4.699 4.740 -0.035 0.000 0.215 26 N C -0.947 174.535 175.510 -0.048 0.000 1.208 26 N CA 0.247 53.269 53.050 -0.047 0.000 0.834 26 N CB 0.179 38.645 38.487 -0.035 0.000 1.072 26 N HN -0.109 8.106 8.380 -0.092 0.110 0.472 27 A N 0.129 122.911 122.820 -0.064 0.000 2.346 27 A HA -0.061 4.268 4.320 -0.037 -0.031 0.255 27 A C -0.051 177.516 177.584 -0.029 0.000 1.113 27 A CA 0.104 52.113 52.037 -0.047 0.000 0.798 27 A CB 0.536 19.500 19.000 -0.060 0.000 1.073 27 A HN -0.246 7.623 8.150 -0.083 0.231 0.502 28 E N -1.361 118.835 120.200 -0.008 0.000 2.455 28 E HA -0.158 4.188 4.350 -0.006 0.000 0.259 28 E C 1.171 177.745 176.600 -0.044 0.000 1.245 28 E CA 0.341 56.735 56.400 -0.010 0.000 1.013 28 E CB 0.691 30.401 29.700 0.016 0.000 0.978 28 E HN 0.033 8.401 8.360 0.014 0.000 0.479 29 K N -0.723 119.651 120.400 -0.044 0.000 1.991 29 K HA -0.154 4.254 4.320 -0.078 -0.135 0.208 29 K C 0.959 177.496 176.600 -0.105 0.000 1.038 29 K CA 2.581 58.827 56.287 -0.068 0.000 0.943 29 K CB 0.397 32.871 32.500 -0.044 0.000 0.736 29 K HN 0.115 8.349 8.250 -0.027 0.000 0.440 30 D N -1.330 119.031 120.400 -0.065 0.000 3.008 30 D HA -0.007 4.570 4.640 -0.103 0.000 0.242 30 D C -0.935 175.345 176.300 -0.033 0.000 1.222 30 D CA 0.353 54.320 54.000 -0.055 0.000 0.883 30 D CB -1.047 39.757 40.800 0.006 0.000 1.110 30 D HN 0.168 8.515 8.370 -0.038 0.000 0.455 31 L N -0.595 120.563 121.223 -0.109 0.000 2.354 31 L HA 0.355 4.750 4.340 0.093 0.000 0.269 31 L C -2.238 174.541 176.870 -0.153 0.000 1.005 31 L CA -0.944 53.882 54.840 -0.024 0.000 0.819 31 L CB 3.577 45.651 42.059 0.026 0.000 1.311 31 L HN -0.576 7.444 8.230 -0.168 0.110 0.423 32 W N 4.106 125.397 121.300 -0.015 0.000 2.296 32 W HA 0.269 5.041 4.660 -0.014 -0.121 0.316 32 W C -1.196 175.268 176.519 -0.091 0.000 1.022 32 W CA -1.310 56.008 57.345 -0.044 0.000 1.324 32 W CB 0.980 30.395 29.460 -0.075 0.000 1.227 32 W HN 0.397 8.760 8.180 0.305 0.000 0.409 33 V N 5.334 125.308 119.914 0.101 0.000 2.333 33 V HA 0.377 4.665 4.120 -0.044 -0.194 0.274 33 V C -1.118 175.017 176.094 0.069 0.000 1.028 33 V CA -1.223 61.091 62.300 0.023 0.000 0.851 33 V CB 0.300 32.111 31.823 -0.021 0.000 1.000 33 V HN 1.132 9.365 8.190 0.071 0.000 0.456 34 V N 9.756 129.647 119.914 -0.038 0.000 2.311 34 V HA 0.377 4.778 4.120 0.194 -0.164 0.275 34 V C -1.376 174.812 176.094 0.158 0.000 1.022 34 V CA -0.618 61.731 62.300 0.080 0.000 0.830 34 V CB 0.952 32.785 31.823 0.016 0.000 1.012 34 V HN 0.955 8.913 8.190 -0.216 0.103 0.452 35 I N 7.561 128.267 120.570 0.228 0.000 2.488 35 I HA 0.740 5.265 4.170 0.210 -0.229 0.299 35 I C -2.272 174.033 176.117 0.314 0.000 0.984 35 I CA -2.498 58.952 61.300 0.250 0.000 1.250 35 I CB 2.932 41.080 38.000 0.246 0.000 1.389 35 I HN 0.388 8.771 8.210 0.289 0.000 0.488 36 H N 8.698 127.873 119.070 0.175 0.000 3.078 36 H HA 0.442 5.205 4.556 0.088 -0.155 0.319 36 H C -1.374 174.061 175.328 0.177 0.000 0.995 36 H CA -1.784 54.341 56.048 0.129 0.000 1.417 36 H CB 2.531 32.345 29.762 0.086 0.000 1.598 36 H HN 0.177 8.628 8.280 0.284 0.000 0.515 37 L N 8.929 130.056 121.223 -0.161 0.000 2.418 37 L HA 0.136 4.682 4.340 -0.019 -0.217 0.274 37 L C -1.048 175.627 176.870 -0.324 0.000 1.135 37 L CA -0.193 54.561 54.840 -0.143 0.000 0.870 37 L CB -0.572 41.466 42.059 -0.034 0.000 1.154 37 L HN 0.075 8.294 8.230 -0.018 0.000 0.462 38 Y N 0.524 120.595 120.300 -0.382 0.000 2.524 38 Y HA 0.434 4.833 4.550 -0.252 0.000 0.344 38 Y C -2.222 173.618 175.900 -0.100 0.000 1.012 38 Y CA -3.314 54.630 58.100 -0.260 0.000 1.068 38 Y CB 3.082 41.428 38.460 -0.191 0.000 1.249 38 Y HN -0.355 8.009 8.280 0.140 0.000 0.468 39 R N 2.114 122.482 120.500 -0.220 0.000 2.574 39 R HA 0.299 4.349 4.340 -0.483 0.000 0.288 39 R C 0.315 176.546 176.300 -0.115 0.000 1.004 39 R CA -1.109 54.829 56.100 -0.270 0.000 0.895 39 R CB 3.114 33.331 30.300 -0.139 0.000 1.191 39 R HN 0.572 8.840 8.270 -0.004 0.000 0.444 40 S N 4.079 119.700 115.700 -0.131 0.000 2.493 40 S HA -0.260 4.234 4.470 0.040 0.000 0.243 40 S C 0.136 174.732 174.600 -0.007 0.000 0.991 40 S CA 2.322 60.509 58.200 -0.022 0.000 0.957 40 S CB -0.039 63.146 63.200 -0.025 0.000 0.756 40 S HN 0.645 8.819 8.310 -0.228 0.000 0.521 41 S N -0.332 115.353 115.700 -0.024 0.000 2.421 41 S HA -0.025 4.444 4.470 -0.002 0.000 0.224 41 S C -0.458 174.147 174.600 0.008 0.000 1.035 41 S CA 1.007 59.202 58.200 -0.008 0.000 0.953 41 S CB 0.289 63.480 63.200 -0.015 0.000 0.810 41 S HN -0.303 7.899 8.310 -0.054 0.076 0.497 42 V N 3.627 123.548 119.914 0.013 0.000 2.432 42 V HA 0.264 4.401 4.120 0.028 0.000 0.271 42 V C -0.838 175.288 176.094 0.053 0.000 1.046 42 V CA -2.610 59.709 62.300 0.033 0.000 0.945 42 V CB -0.395 31.451 31.823 0.039 0.000 0.992 42 V HN -0.682 7.412 8.190 -0.003 0.094 0.471 43 P HA -0.094 4.357 4.420 0.051 0.000 0.216 43 P C 1.102 178.440 177.300 0.063 0.000 1.153 43 P CA 2.246 65.376 63.100 0.050 0.000 0.844 43 P CB 0.306 32.028 31.700 0.036 0.000 0.787 44 M N -0.441 119.198 119.600 0.066 0.000 2.151 44 M HA -0.332 4.185 4.480 0.062 0.000 0.256 44 M C 1.985 178.352 176.300 0.112 0.000 1.072 44 M CA 2.809 58.156 55.300 0.077 0.000 1.090 44 M CB -0.949 31.699 32.600 0.079 0.000 1.294 44 M HN 0.170 8.495 8.290 0.058 0.000 0.415 45 C N -2.608 116.793 119.300 0.168 0.000 2.367 45 C HA -0.374 4.371 4.460 0.475 0.000 0.276 45 C C 2.661 177.796 174.990 0.242 0.000 1.195 45 C CA 3.788 62.989 59.018 0.304 0.000 1.756 45 C CB -1.109 26.787 27.740 0.260 0.000 2.046 45 C HN -0.070 8.243 8.230 0.139 0.000 0.453 46 L N -2.120 119.205 121.223 0.170 0.000 2.054 46 L HA -0.459 3.956 4.340 0.124 0.000 0.220 46 L C 2.166 179.033 176.870 -0.005 0.000 1.081 46 L CA 3.089 57.987 54.840 0.096 0.000 0.780 46 L CB -0.994 41.106 42.059 0.069 0.000 0.893 46 L HN -0.751 7.576 8.230 0.161 0.000 0.438 47 V N -2.511 117.386 119.914 -0.028 0.000 2.358 47 V HA -0.366 3.635 4.120 -0.199 0.000 0.246 47 V C 1.954 177.871 176.094 -0.295 0.000 1.047 47 V CA 3.073 65.283 62.300 -0.150 0.000 1.035 47 V CB -0.999 30.789 31.823 -0.059 0.000 0.658 47 V HN -0.600 7.599 8.190 0.021 0.003 0.452 48 V N 0.172 120.005 119.914 -0.136 0.000 2.469 48 V HA -0.516 3.557 4.120 -0.079 0.000 0.251 48 V C 2.272 178.165 176.094 -0.334 0.000 1.064 48 V CA 3.896 66.050 62.300 -0.243 0.000 1.066 48 V CB -0.769 30.783 31.823 -0.452 0.000 0.667 48 V HN -0.597 7.491 8.190 -0.020 0.090 0.461 49 N N -1.392 117.206 118.700 -0.171 0.000 2.188 49 N HA -0.325 4.352 4.740 -0.107 0.000 0.184 49 N C 1.889 177.279 175.510 -0.200 0.000 1.018 49 N CA 3.180 56.150 53.050 -0.134 0.000 0.858 49 N CB 0.160 38.579 38.487 -0.113 0.000 0.989 49 N HN -0.026 8.204 8.380 -0.052 0.119 0.426 50 Q N -1.600 118.031 119.800 -0.280 0.000 2.096 50 Q HA -0.326 3.899 4.340 -0.192 0.000 0.204 50 Q C 2.703 178.550 176.000 -0.256 0.000 0.982 50 Q CA 3.169 58.796 55.803 -0.293 0.000 0.850 50 Q CB -0.549 27.964 28.738 -0.376 0.000 0.901 50 Q HN -0.616 7.380 8.270 -0.295 0.097 0.422 51 H N -1.216 117.785 119.070 -0.116 0.000 2.389 51 H HA -0.140 4.356 4.556 -0.099 0.000 0.299 51 H C 2.542 177.764 175.328 -0.176 0.000 1.081 51 H CA 2.379 58.352 56.048 -0.125 0.000 1.345 51 H CB -0.263 29.427 29.762 -0.120 0.000 1.393 51 H HN -0.694 7.183 8.280 -0.672 0.000 0.520 52 L N -1.646 119.507 121.223 -0.116 0.000 2.265 52 L HA -0.331 3.803 4.340 -0.342 0.000 0.215 52 L C 2.163 178.891 176.870 -0.237 0.000 1.117 52 L CA 2.481 57.185 54.840 -0.226 0.000 0.782 52 L CB -0.553 41.420 42.059 -0.145 0.000 0.914 52 L HN -0.422 7.650 8.230 -0.132 0.079 0.441 53 S N -0.723 114.882 115.700 -0.157 0.000 2.357 53 S HA -0.307 4.093 4.470 -0.117 0.000 0.221 53 S C 1.854 176.381 174.600 -0.121 0.000 1.031 53 S CA 3.275 61.399 58.200 -0.125 0.000 0.982 53 S CB -0.001 63.138 63.200 -0.103 0.000 0.853 53 S HN -0.354 7.705 8.310 -0.144 0.165 0.458 54 V N 2.025 121.874 119.914 -0.109 0.000 2.878 54 V HA -0.137 3.930 4.120 -0.088 0.000 0.250 54 V C 0.788 176.801 176.094 -0.135 0.000 1.075 54 V CA 1.344 63.586 62.300 -0.096 0.000 1.096 54 V CB -0.078 31.712 31.823 -0.055 0.000 0.724 54 V HN -0.799 7.335 8.190 -0.094 0.000 0.467 55 L N -1.375 119.739 121.223 -0.181 0.000 2.376 55 L HA -0.257 4.050 4.340 -0.055 0.000 0.219 55 L C 1.448 178.095 176.870 -0.371 0.000 1.133 55 L CA 2.406 57.122 54.840 -0.207 0.000 0.816 55 L CB -1.056 40.839 42.059 -0.274 0.000 0.933 55 L HN 0.360 8.482 8.230 -0.180 0.000 0.449 56 A N -0.649 121.937 122.820 -0.391 0.000 1.930 56 A HA -0.174 4.013 4.320 -0.221 0.000 0.215 56 A C 1.233 178.832 177.584 0.024 0.000 1.176 56 A CA 3.006 54.931 52.037 -0.186 0.000 0.632 56 A CB -0.356 18.591 19.000 -0.089 0.000 0.819 56 A HN -0.469 7.438 8.150 -0.319 0.052 0.445 57 R N -2.499 117.972 120.500 -0.048 0.000 2.200 57 R HA -0.155 4.195 4.340 0.017 0.000 0.208 57 R C 1.349 177.587 176.300 -0.105 0.000 1.033 57 R CA 2.075 58.153 56.100 -0.037 0.000 1.000 57 R CB -0.529 29.741 30.300 -0.051 0.000 0.906 57 R HN -0.461 7.752 8.270 -0.095 0.000 0.462 58 K N -0.075 120.195 120.400 -0.217 0.000 2.076 58 K HA -0.154 3.922 4.320 -0.406 0.000 0.204 58 K C -0.071 176.128 176.600 -0.669 0.000 1.051 58 K CA 2.349 58.323 56.287 -0.522 0.000 0.949 58 K CB 1.081 33.123 32.500 -0.763 0.000 0.726 58 K HN -0.642 7.370 8.250 -0.185 0.127 0.443 59 F N -1.810 118.205 119.950 0.109 0.000 2.451 59 F HA 0.431 5.028 4.527 0.117 0.000 0.367 59 F C -1.992 173.976 175.800 0.280 0.000 1.100 59 F CA -3.348 54.765 58.000 0.188 0.000 1.171 59 F CB 0.197 39.351 39.000 0.258 0.000 1.405 59 F HN -0.638 7.683 8.300 0.035 0.000 0.482 60 P HA -0.024 4.593 4.420 0.330 0.000 0.226 60 P C 0.704 178.109 177.300 0.174 0.000 1.153 60 P CA 0.767 64.010 63.100 0.238 0.000 0.777 60 P CB 0.766 32.529 31.700 0.105 0.000 0.794 61 E N -2.484 117.815 120.200 0.164 0.000 2.072 61 E HA -0.190 4.140 4.350 -0.032 0.000 0.191 61 E C -0.394 176.289 176.600 0.138 0.000 0.985 61 E CA 2.066 58.519 56.400 0.088 0.000 0.801 61 E CB -0.693 29.073 29.700 0.110 0.000 0.750 61 E HN 0.280 8.728 8.360 0.219 0.044 0.452 62 T N 1.619 116.271 114.554 0.164 0.000 2.794 62 T HA -0.064 4.447 4.350 0.065 -0.122 0.296 62 T C -0.577 174.024 174.700 -0.165 0.000 0.949 62 T CA 0.974 63.045 62.100 -0.049 0.000 1.101 62 T CB 0.332 69.008 68.868 -0.320 0.000 0.905 62 T HN -0.839 7.556 8.240 0.258 0.000 0.516 63 K N 8.709 129.075 120.400 -0.055 0.000 2.349 63 K HA 0.028 4.495 4.320 0.244 0.000 0.289 63 K C -1.524 174.925 176.600 -0.251 0.000 1.064 63 K CA -0.238 56.059 56.287 0.016 0.000 0.947 63 K CB 0.515 33.066 32.500 0.086 0.000 1.007 63 K HN 0.573 8.738 8.250 0.020 0.097 0.478 64 F N 5.213 125.224 119.950 0.100 0.000 2.421 64 F HA 0.719 5.501 4.527 0.091 -0.201 0.337 64 F C -0.619 175.192 175.800 0.019 0.000 1.105 64 F CA -1.518 56.525 58.000 0.072 0.000 1.049 64 F CB 2.135 41.184 39.000 0.083 0.000 1.139 64 F HN 0.056 8.530 8.300 0.288 0.000 0.479 65 V N -3.953 116.078 119.914 0.195 0.000 3.120 65 V HA 1.055 5.469 4.120 0.091 -0.239 0.303 65 V C -2.050 174.128 176.094 0.140 0.000 1.238 65 V CA -2.619 59.746 62.300 0.108 0.000 1.008 65 V CB 4.376 36.214 31.823 0.025 0.000 1.064 65 V HN 0.158 8.486 8.190 0.229 0.000 0.434 66 K N 0.333 120.800 120.400 0.111 0.000 2.375 66 K HA 0.593 5.139 4.320 0.168 -0.126 0.249 66 K C -2.277 174.438 176.600 0.192 0.000 0.942 66 K CA -2.309 54.062 56.287 0.141 0.000 0.806 66 K CB 3.553 36.064 32.500 0.020 0.000 1.227 66 K HN -0.096 8.201 8.250 0.078 0.000 0.430 67 A N 1.711 124.668 122.820 0.228 0.000 2.549 67 A HA 0.452 4.880 4.320 0.181 0.000 0.297 67 A C -2.297 175.330 177.584 0.072 0.000 1.061 67 A CA -0.773 51.366 52.037 0.170 0.000 0.690 67 A CB 2.999 22.086 19.000 0.145 0.000 1.287 67 A HN -0.324 7.954 8.150 0.213 0.000 0.402 68 I N -0.228 120.321 120.570 -0.036 0.000 2.472 68 I HA 0.159 4.319 4.170 -0.296 -0.168 0.290 68 I C 0.282 176.323 176.117 -0.126 0.000 1.016 68 I CA -0.342 60.846 61.300 -0.187 0.000 1.348 68 I CB 1.285 39.144 38.000 -0.236 0.000 1.417 68 I HN 0.352 8.566 8.210 0.006 0.000 0.521 69 V N 5.433 125.260 119.914 -0.144 0.000 3.413 69 V HA -0.036 3.999 4.120 -0.143 0.000 0.344 69 V C -0.954 175.083 176.094 -0.095 0.000 1.225 69 V CA -0.796 61.427 62.300 -0.128 0.000 1.324 69 V CB -1.775 29.973 31.823 -0.125 0.000 1.161 69 V HN 0.429 8.514 8.190 -0.174 0.000 0.432 70 N N 1.120 119.766 118.700 -0.090 0.000 2.508 70 N HA -0.123 4.583 4.740 -0.057 0.000 0.253 70 N C -0.124 175.354 175.510 -0.053 0.000 1.145 70 N CA -0.034 52.976 53.050 -0.066 0.000 0.973 70 N CB -1.198 37.249 38.487 -0.067 0.000 1.305 70 N HN -0.163 8.027 8.380 -0.101 0.130 0.506 71 S N 2.871 118.544 115.700 -0.045 0.000 3.748 71 S HA -0.230 4.221 4.470 -0.031 0.000 0.329 71 S C 0.048 174.616 174.600 -0.054 0.000 1.104 71 S CA 1.370 59.547 58.200 -0.040 0.000 0.954 71 S CB -1.367 61.813 63.200 -0.032 0.000 0.910 71 S HN 0.037 8.323 8.310 -0.040 0.000 0.494 72 C N -1.879 117.375 119.300 -0.076 0.000 2.487 72 C HA 0.013 4.418 4.460 -0.092 0.000 0.311 72 C C -0.306 174.612 174.990 -0.121 0.000 1.367 72 C CA 0.381 59.334 59.018 -0.108 0.000 1.865 72 C CB 1.527 29.184 27.740 -0.139 0.000 2.277 72 C HN -0.227 7.941 8.230 -0.078 0.015 0.521 73 I N -0.842 119.659 120.570 -0.115 0.000 2.846 73 I HA 0.181 4.315 4.170 -0.059 0.000 0.307 73 I C -0.217 175.915 176.117 0.025 0.000 1.053 73 I CA -1.435 59.825 61.300 -0.065 0.000 1.050 73 I CB 1.858 39.764 38.000 -0.155 0.000 1.239 73 I HN -0.236 7.906 8.210 -0.113 0.000 0.439 74 E N 2.569 122.804 120.200 0.058 0.000 2.075 74 E HA -0.130 4.226 4.350 0.009 0.000 0.193 74 E C 0.783 177.428 176.600 0.075 0.000 0.950 74 E CA 0.979 57.384 56.400 0.008 0.000 0.859 74 E CB 0.404 30.036 29.700 -0.114 0.000 0.846 74 E HN 0.247 8.657 8.360 0.083 0.000 0.467 75 H N -1.581 117.575 119.070 0.143 0.000 2.297 75 H HA -0.257 4.367 4.556 0.114 0.000 0.289 75 H C 0.732 176.191 175.328 0.219 0.000 1.105 75 H CA 1.879 58.022 56.048 0.158 0.000 1.219 75 H CB -0.004 29.845 29.762 0.143 0.000 1.351 75 H HN -0.174 8.105 8.280 -0.002 0.000 0.481 76 Y N -1.933 118.487 120.300 0.200 0.000 2.847 76 Y HA -0.274 4.329 4.550 0.089 0.000 0.370 76 Y C -0.088 175.870 175.900 0.097 0.000 1.335 76 Y CA 0.973 59.137 58.100 0.107 0.000 1.693 76 Y CB -1.559 36.939 38.460 0.063 0.000 1.209 76 Y HN -0.117 8.586 8.280 0.697 -0.005 0.517 77 H N 2.539 121.661 119.070 0.088 0.000 2.373 77 H HA 0.149 4.748 4.556 0.072 0.000 0.290 77 H C -0.192 175.164 175.328 0.046 0.000 0.989 77 H CA -0.276 55.807 56.048 0.060 0.000 1.250 77 H CB 2.047 31.827 29.762 0.031 0.000 1.477 77 H HN 0.282 8.505 8.280 -0.094 0.000 0.551 78 D N -2.307 117.537 120.400 -0.927 0.000 2.755 78 D HA -0.024 4.484 4.640 -0.220 0.000 0.277 78 D C -1.793 174.195 176.300 -0.520 0.000 1.261 78 D CA 0.198 53.916 54.000 -0.470 0.000 0.759 78 D CB 2.187 42.916 40.800 -0.118 0.000 1.279 78 D HN -0.505 6.612 8.370 -2.088 0.000 0.420 79 N N -0.308 118.266 118.700 -0.211 0.000 2.725 79 N HA -0.322 4.376 4.740 -0.070 0.000 0.251 79 N C -1.743 173.670 175.510 -0.162 0.000 1.031 79 N CA 1.015 53.984 53.050 -0.133 0.000 0.720 79 N CB -1.478 36.959 38.487 -0.083 0.000 0.930 79 N HN 0.348 8.650 8.380 -0.129 0.000 0.543 80 C N -3.471 115.741 119.300 -0.147 0.000 2.638 80 C HA 0.037 4.399 4.460 -0.163 0.000 0.470 80 C C -0.906 174.094 174.990 0.016 0.000 1.382 80 C CA -0.290 58.639 59.018 -0.147 0.000 2.604 80 C CB 1.695 29.206 27.740 -0.382 0.000 2.937 80 C HN -0.017 8.149 8.230 -0.107 0.000 0.556 81 L N -0.430 120.839 121.223 0.076 0.000 2.464 81 L HA 0.021 4.518 4.340 0.137 -0.075 0.264 81 L C -1.085 175.828 176.870 0.073 0.000 1.199 81 L CA -0.904 53.998 54.840 0.103 0.000 0.818 81 L CB -0.267 41.847 42.059 0.092 0.000 1.102 81 L HN -0.601 7.664 8.230 0.059 0.000 0.473 82 P HA 0.093 4.582 4.420 0.115 0.000 0.272 82 P C -1.236 176.131 177.300 0.112 0.000 1.240 82 P CA -0.445 62.731 63.100 0.128 0.000 0.791 82 P CB 1.113 32.927 31.700 0.191 0.000 0.978 83 T N 0.847 115.455 114.554 0.090 0.000 2.928 83 T HA 0.816 5.399 4.350 -0.041 -0.258 0.296 83 T C -1.512 173.088 174.700 -0.167 0.000 1.000 83 T CA -0.274 61.799 62.100 -0.044 0.000 0.989 83 T CB 2.963 71.854 68.868 0.039 0.000 1.005 83 T HN -0.275 8.021 8.240 0.092 0.000 0.442 84 I N 5.479 125.882 120.570 -0.278 0.000 2.545 84 I HA 0.582 4.888 4.170 -0.040 -0.160 0.292 84 I C -2.071 173.899 176.117 -0.245 0.000 1.040 84 I CA -1.190 60.027 61.300 -0.140 0.000 1.068 84 I CB 3.619 41.598 38.000 -0.035 0.000 1.251 84 I HN 0.477 8.557 8.210 -0.218 0.000 0.424 85 F N 4.966 125.153 119.950 0.394 0.000 2.556 85 F HA 0.540 5.416 4.527 0.348 -0.140 0.314 85 F C -1.401 174.621 175.800 0.369 0.000 1.106 85 F CA -2.022 56.214 58.000 0.394 0.000 0.911 85 F CB 3.853 43.158 39.000 0.509 0.000 1.190 85 F HN 0.384 8.850 8.300 0.276 0.000 0.448 86 V N 1.333 121.516 119.914 0.449 0.000 2.378 86 V HA 0.392 4.888 4.120 0.365 -0.157 0.288 86 V C -1.749 174.432 176.094 0.145 0.000 1.016 86 V CA -0.809 61.693 62.300 0.337 0.000 0.840 86 V CB 1.145 33.174 31.823 0.343 0.000 0.994 86 V HN 0.478 8.898 8.190 0.384 0.000 0.431 87 Y N 7.085 127.441 120.300 0.094 0.000 2.341 87 Y HA 0.462 5.230 4.550 -0.030 -0.236 0.338 87 Y C -0.775 175.017 175.900 -0.180 0.000 0.965 87 Y CA -0.721 57.359 58.100 -0.034 0.000 1.108 87 Y CB 2.854 41.281 38.460 -0.055 0.000 1.180 87 Y HN 0.894 9.408 8.280 0.391 0.000 0.458 88 K N 3.672 123.917 120.400 -0.259 0.000 2.267 88 K HA 0.168 4.287 4.320 -0.671 -0.201 0.213 88 K C -0.399 175.994 176.600 -0.345 0.000 1.060 88 K CA -0.159 55.764 56.287 -0.607 0.000 0.935 88 K CB 1.940 33.735 32.500 -1.176 0.000 1.096 88 K HN 0.175 8.283 8.250 -0.237 0.000 0.468 89 N N -1.666 116.891 118.700 -0.238 0.000 2.541 89 N HA 0.170 4.835 4.740 -0.125 0.000 0.297 89 N C -0.272 175.211 175.510 -0.046 0.000 1.503 89 N CA -0.542 52.427 53.050 -0.135 0.000 0.919 89 N CB 0.059 38.462 38.487 -0.140 0.000 1.305 89 N HN -0.023 8.205 8.380 -0.253 0.000 0.501 90 G N -1.985 106.838 108.800 0.038 0.000 2.149 90 G HA2 -0.238 3.847 3.960 0.209 0.000 0.235 90 G HA3 -0.238 3.761 3.960 0.065 0.000 0.235 90 G C -1.703 173.299 174.900 0.170 0.000 1.018 90 G CA 0.413 45.595 45.100 0.136 0.000 0.728 90 G HN 0.264 8.525 8.290 0.049 0.059 0.508 91 Q N -3.357 116.473 119.800 0.050 0.000 2.892 91 Q HA 0.330 4.629 4.340 -0.069 0.000 0.307 91 Q C -2.139 173.484 176.000 -0.628 0.000 1.039 91 Q CA -2.331 53.376 55.803 -0.160 0.000 0.792 91 Q CB 2.549 31.206 28.738 -0.135 0.000 1.504 91 Q HN -0.494 7.791 8.270 0.024 0.000 0.487 92 I N 0.445 120.711 120.570 -0.507 0.000 2.395 92 I HA 0.206 3.919 4.170 -0.971 -0.126 0.282 92 I C 0.027 176.000 176.117 -0.241 0.000 1.107 92 I CA -0.601 60.370 61.300 -0.548 0.000 1.210 92 I CB -0.565 37.239 38.000 -0.325 0.000 1.456 92 I HN 0.396 8.430 8.210 -0.293 0.000 0.504 93 E N 4.442 124.537 120.200 -0.175 0.000 2.130 93 E HA -0.273 4.073 4.350 -0.007 0.000 0.196 93 E C 0.037 176.655 176.600 0.029 0.000 0.998 93 E CA 1.687 58.094 56.400 0.012 0.000 0.806 93 E CB 0.559 30.394 29.700 0.226 0.000 0.738 93 E HN 0.515 8.716 8.360 -0.265 0.000 0.459 94 G N -2.827 105.994 108.800 0.034 0.000 2.750 94 G HA2 0.092 3.950 3.960 -0.171 0.000 0.298 94 G HA3 0.092 4.034 3.960 -0.030 0.000 0.298 94 G C -3.287 171.593 174.900 -0.033 0.000 1.412 94 G CA -0.259 44.802 45.100 -0.065 0.000 1.078 94 G HN -0.822 7.489 8.290 0.053 0.010 0.573 95 K N 2.080 122.302 120.400 -0.296 0.000 2.318 95 K HA 0.990 5.667 4.320 0.224 -0.223 0.249 95 K C -1.915 174.346 176.600 -0.564 0.000 0.942 95 K CA -2.080 54.154 56.287 -0.089 0.000 0.808 95 K CB 3.340 36.002 32.500 0.271 0.000 1.189 95 K HN -0.149 7.860 8.250 -0.401 0.000 0.428 96 F N 0.429 120.318 119.950 -0.101 0.000 2.612 96 F HA 0.282 4.783 4.527 -0.044 0.000 0.332 96 F C -1.704 174.041 175.800 -0.093 0.000 1.167 96 F CA -1.473 56.479 58.000 -0.080 0.000 0.970 96 F CB 2.366 41.321 39.000 -0.076 0.000 1.234 96 F HN 0.560 8.956 8.300 0.160 0.000 0.453 97 I N 3.371 123.997 120.570 0.092 0.000 2.436 97 I HA 0.663 5.034 4.170 0.068 -0.160 0.289 97 I C -0.170 175.979 176.117 0.054 0.000 1.010 97 I CA -1.314 60.025 61.300 0.065 0.000 1.098 97 I CB 2.635 40.666 38.000 0.052 0.000 1.266 97 I HN -0.391 8.029 8.210 0.060 -0.174 0.434 98 G N 6.381 115.213 108.800 0.052 0.000 2.742 98 G HA2 -0.149 3.827 3.960 0.026 0.000 0.686 98 G HA3 -0.149 3.831 3.960 0.033 0.000 0.686 98 G C -0.545 174.388 174.900 0.055 0.000 1.220 98 G CA -0.557 44.567 45.100 0.040 0.000 0.783 98 G HN -0.166 8.160 8.290 0.061 0.000 0.646 99 I N 3.352 123.950 120.570 0.047 0.000 2.151 99 I HA -0.476 3.730 4.170 0.059 0.000 0.243 99 I C 1.019 177.167 176.117 0.051 0.000 1.080 99 I CA 3.550 64.880 61.300 0.051 0.000 1.339 99 I CB 0.015 38.040 38.000 0.042 0.000 1.039 99 I HN 0.669 8.900 8.210 0.036 0.000 0.409 100 I N -3.252 117.346 120.570 0.046 0.000 2.142 100 I HA -0.401 3.797 4.170 0.046 0.000 0.240 100 I C 1.924 178.077 176.117 0.061 0.000 1.078 100 I CA 3.752 65.081 61.300 0.048 0.000 1.343 100 I CB -0.527 37.497 38.000 0.039 0.000 1.046 100 I HN -0.241 7.993 8.210 0.040 0.000 0.405 101 E N -0.748 119.493 120.200 0.068 0.000 2.219 101 E HA -0.313 4.088 4.350 0.084 0.000 0.198 101 E C 0.760 177.450 176.600 0.150 0.000 0.998 101 E CA 2.777 59.236 56.400 0.098 0.000 0.818 101 E CB -0.454 29.300 29.700 0.090 0.000 0.741 101 E HN 0.267 8.661 8.360 0.057 0.000 0.477 102 C N -2.274 117.088 119.300 0.103 0.000 2.525 102 C HA -0.010 4.472 4.460 0.036 0.000 0.313 102 C C -0.629 174.371 174.990 0.018 0.000 1.311 102 C CA 0.151 59.199 59.018 0.050 0.000 1.725 102 C CB 0.175 27.940 27.740 0.041 0.000 1.926 102 C HN -0.260 7.884 8.230 0.085 0.137 0.595 103 G N 0.352 109.178 108.800 0.043 0.000 3.079 103 G HA2 -0.248 3.743 3.960 0.053 0.000 0.214 103 G HA3 -0.248 3.725 3.960 0.022 0.000 0.214 103 G C -0.816 174.111 174.900 0.045 0.000 1.335 103 G CA -0.077 45.047 45.100 0.040 0.000 0.822 103 G HN 0.235 8.373 8.290 0.065 0.191 0.545 104 G N -0.760 108.067 108.800 0.044 0.000 2.440 104 G HA2 -0.175 3.913 3.960 0.045 0.000 0.684 104 G HA3 -0.175 3.811 3.960 0.043 0.000 0.684 104 G C -0.789 174.140 174.900 0.048 0.000 1.309 104 G CA -0.742 44.385 45.100 0.045 0.000 0.931 104 G HN -0.863 7.383 8.290 0.043 0.070 0.612 105 I N -2.909 117.688 120.570 0.045 0.000 2.800 105 I HA -0.205 3.995 4.170 0.049 0.000 0.266 105 I C -0.425 175.720 176.117 0.047 0.000 1.249 105 I CA 2.140 63.467 61.300 0.045 0.000 1.458 105 I CB -0.855 37.167 38.000 0.037 0.000 1.093 105 I HN 0.323 8.558 8.210 0.041 0.000 0.466 106 N N -3.054 115.673 118.700 0.045 0.000 2.273 106 N HA -0.025 4.742 4.740 0.045 0.000 0.231 106 N C -1.126 174.411 175.510 0.044 0.000 1.134 106 N CA -1.329 51.747 53.050 0.042 0.000 0.856 106 N CB -0.513 37.993 38.487 0.032 0.000 1.068 106 N HN -0.551 7.777 8.380 0.042 0.077 0.510 107 L N 0.571 121.828 121.223 0.057 0.000 2.455 107 L HA -0.001 4.351 4.340 0.020 0.000 0.272 107 L C -0.857 176.022 176.870 0.015 0.000 1.174 107 L CA 0.882 55.744 54.840 0.037 0.000 0.869 107 L CB 0.773 42.859 42.059 0.044 0.000 1.130 107 L HN -0.226 7.876 8.230 0.066 0.168 0.474 108 K N 4.995 125.354 120.400 -0.067 0.000 2.109 108 K HA 0.043 4.327 4.320 -0.059 0.000 0.243 108 K C 0.756 177.101 176.600 -0.425 0.000 1.006 108 K CA -0.321 55.885 56.287 -0.134 0.000 0.917 108 K CB 1.080 33.538 32.500 -0.069 0.000 1.081 108 K HN -0.197 8.025 8.250 -0.047 0.000 0.468 109 L N 1.981 122.942 121.223 -0.437 0.000 2.201 109 L HA -0.188 3.385 4.340 -1.279 0.000 0.212 109 L C 1.314 178.026 176.870 -0.263 0.000 1.105 109 L CA 2.680 57.188 54.840 -0.554 0.000 0.775 109 L CB -0.202 41.768 42.059 -0.148 0.000 0.913 109 L HN 0.515 8.624 8.230 -0.201 0.000 0.440 110 E N -1.537 118.577 120.200 -0.143 0.000 2.086 110 E HA -0.238 4.099 4.350 -0.021 0.000 0.190 110 E C 2.010 178.607 176.600 -0.004 0.000 0.975 110 E CA 2.940 59.311 56.400 -0.049 0.000 0.813 110 E CB -0.710 28.970 29.700 -0.033 0.000 0.768 110 E HN 0.194 8.444 8.360 -0.137 0.027 0.457 111 E N -0.774 119.415 120.200 -0.020 0.000 2.065 111 E HA -0.299 4.153 4.350 0.171 0.000 0.201 111 E C 2.452 179.099 176.600 0.078 0.000 1.016 111 E CA 2.966 59.411 56.400 0.074 0.000 0.818 111 E CB -0.558 29.161 29.700 0.032 0.000 0.749 111 E HN -0.065 8.255 8.360 -0.067 0.000 0.453 112 L N -1.314 119.865 121.223 -0.073 0.000 2.046 112 L HA -0.297 3.961 4.340 -0.137 0.000 0.208 112 L C 1.015 177.843 176.870 -0.071 0.000 1.077 112 L CA 2.868 57.635 54.840 -0.121 0.000 0.747 112 L CB -0.186 41.761 42.059 -0.187 0.000 0.896 112 L HN -0.627 7.506 8.230 -0.162 0.000 0.432 113 E N -1.735 118.450 120.200 -0.026 0.000 2.273 113 E HA -0.402 3.954 4.350 0.010 0.000 0.198 113 E C 1.532 178.181 176.600 0.082 0.000 1.002 113 E CA 2.677 59.097 56.400 0.033 0.000 0.828 113 E CB -0.234 29.516 29.700 0.083 0.000 0.747 113 E HN -0.573 7.679 8.360 -0.065 0.068 0.491 114 W N -0.095 121.156 121.300 -0.082 0.000 2.539 114 W HA -0.086 4.530 4.660 -0.073 0.000 0.299 114 W C 1.033 177.522 176.519 -0.050 0.000 1.165 114 W CA 1.627 58.934 57.345 -0.064 0.000 1.400 114 W CB 0.809 30.245 29.460 -0.041 0.000 1.123 114 W HN -0.565 7.565 8.180 0.216 0.180 0.533 115 K N -0.752 119.468 120.400 -0.300 0.000 2.071 115 K HA -0.551 3.366 4.320 -0.671 0.000 0.217 115 K C 2.643 179.109 176.600 -0.225 0.000 1.054 115 K CA 3.765 59.809 56.287 -0.404 0.000 0.937 115 K CB -0.356 31.945 32.500 -0.331 0.000 0.719 115 K HN -0.764 7.440 8.250 -0.077 0.000 0.454 116 L N -4.447 116.661 121.223 -0.192 0.000 2.141 116 L HA -0.251 4.065 4.340 -0.040 0.000 0.209 116 L C 1.635 178.391 176.870 -0.191 0.000 1.094 116 L CA 2.595 57.356 54.840 -0.130 0.000 0.763 116 L CB -0.644 41.350 42.059 -0.107 0.000 0.908 116 L HN -0.531 7.581 8.230 -0.201 -0.003 0.437 117 S N -0.152 115.437 115.700 -0.185 0.000 2.335 117 S HA -0.193 4.309 4.470 -0.274 -0.197 0.217 117 S C 2.401 176.920 174.600 -0.135 0.000 1.032 117 S CA 2.654 60.756 58.200 -0.164 0.000 0.985 117 S CB -0.097 63.106 63.200 0.005 0.000 0.896 117 S HN 0.045 8.121 8.310 -0.147 0.146 0.445 118 E N 1.431 121.545 120.200 -0.143 0.000 2.284 118 E HA -0.394 3.983 4.350 0.045 0.000 0.200 118 E C 1.852 178.390 176.600 -0.104 0.000 1.008 118 E CA 2.567 58.899 56.400 -0.115 0.000 0.829 118 E CB -0.736 28.738 29.700 -0.376 0.000 0.744 118 E HN 0.131 8.235 8.360 -0.253 0.105 0.491 119 V N -4.207 115.636 119.914 -0.119 0.000 2.535 119 V HA -0.314 3.796 4.120 -0.016 0.000 0.246 119 V C 0.249 176.280 176.094 -0.105 0.000 1.045 119 V CA 1.605 63.878 62.300 -0.045 0.000 1.058 119 V CB 0.688 32.545 31.823 0.057 0.000 0.689 119 V HN -0.888 7.060 8.190 -0.149 0.152 0.461 120 G N -4.470 104.104 108.800 -0.376 0.000 2.227 120 G HA2 -0.202 3.465 3.960 -0.488 0.000 0.168 120 G HA3 -0.202 3.415 3.960 -0.572 0.000 0.168 120 G C -0.635 173.183 174.900 -1.804 0.000 1.006 120 G CA -0.066 44.577 45.100 -0.762 0.000 0.684 120 G HN -0.502 7.476 8.290 -0.339 0.109 0.489 121 A N 0.786 122.834 122.820 -1.286 0.000 1.929 121 A HA 0.063 3.311 4.320 -1.788 0.000 0.216 121 A C -0.239 176.858 177.584 -0.812 0.000 1.176 121 A CA 1.819 53.199 52.037 -1.096 0.000 0.628 121 A CB 0.801 19.614 19.000 -0.312 0.000 0.816 121 A HN 0.055 7.781 8.150 -0.708 0.000 0.444 122 I N -9.249 110.941 120.570 -0.634 0.000 3.354 122 I HA 0.344 4.185 4.170 -0.549 0.000 0.316 122 I C -2.099 173.762 176.117 -0.425 0.000 1.182 122 I CA -2.392 58.533 61.300 -0.625 0.000 0.942 122 I CB 2.747 40.101 38.000 -1.077 0.000 1.299 122 I HN -0.981 6.894 8.210 -0.558 0.000 0.473 123 Q N -1.107 118.501 119.800 -0.320 0.000 2.523 123 Q HA 0.302 4.580 4.340 -0.103 0.000 0.251 123 Q C -1.539 174.464 176.000 0.005 0.000 1.033 123 Q CA -1.768 53.974 55.803 -0.101 0.000 0.746 123 Q CB -1.159 27.567 28.738 -0.019 0.000 1.189 123 Q HN 0.055 8.078 8.270 -0.412 0.000 0.508 124 S N 3.135 118.843 115.700 0.013 0.000 2.686 124 S HA 0.051 4.609 4.470 0.147 0.000 0.270 124 S C -0.334 174.302 174.600 0.060 0.000 1.194 124 S CA -0.821 57.431 58.200 0.088 0.000 0.990 124 S CB 1.342 64.616 63.200 0.124 0.000 1.029 124 S HN 0.057 8.365 8.310 -0.004 0.000 0.560 125 D N 0.892 121.313 120.400 0.035 0.000 2.379 125 D HA 0.189 4.825 4.640 -0.006 0.000 0.218 125 D C -0.185 176.063 176.300 -0.088 0.000 1.006 125 D CA 0.623 54.614 54.000 -0.014 0.000 0.893 125 D CB 0.717 41.511 40.800 -0.009 0.000 1.019 125 D HN 0.270 8.671 8.370 0.051 0.000 0.503 126 L N 0.592 121.734 121.223 -0.134 0.000 2.628 126 L HA -0.254 3.929 4.340 -0.260 0.000 0.292 126 L C -1.064 175.540 176.870 -0.444 0.000 1.250 126 L CA 0.177 54.825 54.840 -0.322 0.000 0.892 126 L CB 0.171 41.965 42.059 -0.443 0.000 1.138 126 L HN -0.742 7.449 8.230 -0.065 0.000 0.502 127 E N 0.209 120.157 120.200 -0.420 0.000 2.966 127 E HA -0.306 3.916 4.350 -0.213 0.000 0.254 127 E C -0.991 175.363 176.600 -0.411 0.000 0.923 127 E CA 0.482 56.677 56.400 -0.341 0.000 0.960 127 E CB -0.301 29.224 29.700 -0.292 0.000 0.901 127 E HN -0.015 8.125 8.360 -0.367 0.000 0.525 128 E N 5.019 125.126 120.200 -0.155 0.000 2.339 128 E HA 0.073 4.502 4.350 0.132 0.000 0.262 128 E C -1.247 175.390 176.600 0.062 0.000 0.934 128 E CA -1.733 54.691 56.400 0.039 0.000 0.802 128 E CB 2.111 31.886 29.700 0.125 0.000 1.275 128 E HN 0.041 8.334 8.360 -0.112 0.000 0.427 129 N N -0.308 118.471 118.700 0.131 0.000 2.495 129 N HA 0.224 4.998 4.740 0.057 0.000 0.280 129 N C 0.868 176.416 175.510 0.063 0.000 1.168 129 N CA -0.309 52.793 53.050 0.086 0.000 0.978 129 N CB 0.768 39.317 38.487 0.104 0.000 1.191 129 N HN 0.076 8.585 8.380 0.215 0.000 0.497 130 S N -0.262 115.463 115.700 0.042 0.000 2.393 130 S HA -0.266 4.220 4.470 0.027 0.000 0.234 130 S C 0.248 174.870 174.600 0.037 0.000 1.064 130 S CA 1.992 60.211 58.200 0.032 0.000 1.088 130 S CB 0.191 63.406 63.200 0.025 0.000 0.939 130 S HN 0.314 8.647 8.310 0.037 0.000 0.448 131 G N -1.743 107.082 108.800 0.042 0.000 2.315 131 G HA2 -0.078 3.910 3.960 0.047 0.000 0.197 131 G HA3 -0.078 3.903 3.960 0.035 0.000 0.197 131 G C -1.630 173.291 174.900 0.034 0.000 2.750 131 G CA -0.650 44.474 45.100 0.040 0.000 0.960 131 G HN -0.502 7.812 8.290 0.045 0.004 0.557 132 P HA -0.039 4.395 4.420 0.023 0.000 0.217 132 P C -0.076 177.235 177.300 0.020 0.000 1.151 132 P CA 1.497 64.612 63.100 0.025 0.000 0.828 132 P CB 0.755 32.468 31.700 0.023 0.000 0.788 133 S N -3.702 112.012 115.700 0.023 0.000 3.039 133 S HA -0.003 4.480 4.470 0.023 0.000 0.251 133 S C 1.615 176.243 174.600 0.047 0.000 1.064 133 S CA 0.325 58.542 58.200 0.029 0.000 0.822 133 S CB 0.554 63.769 63.200 0.025 0.000 0.802 133 S HN -0.234 8.091 8.310 0.026 0.000 0.519 134 S N 1.859 117.589 115.700 0.051 0.000 2.351 134 S HA -0.200 4.330 4.470 0.099 0.000 0.220 134 S C 0.455 175.086 174.600 0.052 0.000 1.035 134 S CA 1.797 60.035 58.200 0.063 0.000 1.031 134 S CB 0.281 63.502 63.200 0.035 0.000 0.928 134 S HN 0.095 8.429 8.310 0.040 0.000 0.433 135 G N 0.000 108.824 108.800 0.039 0.000 5.446 135 G HA2 0.000 nan 3.960 nan 0.000 0.244 135 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 135 G CA 0.000 45.120 45.100 0.034 0.000 0.502 135 G HN 0.000 8.312 8.290 0.037 0.000 0.925