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 2dao_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCRL LWDYVYQLLS DSRYENFIRW EDKESKIFRI VDPNGLARLW DATA SEQUENCE GNHKNRTNMT YEKMSRALRH YYKLNIIRKE PGQRLLFRFM KTPDEIMSGR DATA SEQUENCE TDRLEHLESQ ELSGPSSG 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 3.978 3.960 0.030 0.000 0.244 1 G C 0.000 174.916 174.900 0.026 0.000 0.946 1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 2 S N 0.984 116.696 115.700 0.019 0.000 2.596 2 S HA 0.427 4.908 4.470 0.019 0.000 0.318 2 S C -0.390 174.215 174.600 0.008 0.000 1.097 2 S CA -0.049 58.159 58.200 0.014 0.000 1.080 2 S CB 0.758 63.963 63.200 0.009 0.000 0.991 2 S HN -0.118 8.201 8.310 0.015 0.000 0.471 3 S N 6.369 122.074 115.700 0.008 0.000 2.740 3 S HA 0.222 4.682 4.470 -0.016 0.000 0.244 3 S C 0.132 174.720 174.600 -0.020 0.000 1.101 3 S CA 0.187 58.382 58.200 -0.009 0.000 1.123 3 S CB 0.448 63.644 63.200 -0.007 0.000 1.012 3 S HN 0.356 8.676 8.310 0.017 0.000 0.491 4 G N 1.451 110.244 108.800 -0.012 0.000 2.490 4 G HA2 -0.064 3.889 3.960 -0.013 0.000 0.211 4 G HA3 -0.064 3.894 3.960 -0.004 0.000 0.211 4 G C -0.399 174.488 174.900 -0.021 0.000 1.159 4 G CA -0.073 45.020 45.100 -0.012 0.000 0.819 4 G HN 0.208 8.495 8.290 -0.006 0.000 0.539 5 S N 2.036 117.725 115.700 -0.018 0.000 2.466 5 S HA -0.041 4.421 4.470 -0.014 0.000 0.286 5 S C -0.291 174.293 174.600 -0.026 0.000 1.221 5 S CA 0.531 58.721 58.200 -0.017 0.000 1.091 5 S CB -0.277 62.916 63.200 -0.012 0.000 0.956 5 S HN -0.065 8.236 8.310 -0.014 0.000 0.501 6 S N 6.377 122.062 115.700 -0.025 0.000 2.732 6 S HA 0.288 4.741 4.470 -0.028 0.000 0.293 6 S C -0.654 173.942 174.600 -0.006 0.000 1.159 6 S CA -0.499 57.685 58.200 -0.027 0.000 0.847 6 S CB 1.944 65.112 63.200 -0.054 0.000 1.169 6 S HN -0.078 8.221 8.310 -0.018 0.000 0.501 7 G N 0.311 109.115 108.800 0.007 0.000 3.198 7 G HA2 0.006 3.974 3.960 0.014 0.000 0.212 7 G HA3 0.006 3.977 3.960 0.019 0.000 0.212 7 G C 0.005 174.934 174.900 0.047 0.000 1.467 7 G CA 0.490 45.603 45.100 0.021 0.000 0.740 7 G HN 0.118 8.412 8.290 0.007 0.000 0.930 8 C N -0.660 118.677 119.300 0.062 0.000 2.392 8 C HA -0.292 4.566 4.460 0.114 -0.330 0.276 8 C C -0.104 174.976 174.990 0.150 0.000 1.212 8 C CA 0.166 59.250 59.018 0.109 0.000 1.791 8 C CB 0.145 27.949 27.740 0.107 0.000 2.063 8 C HN -0.189 8.068 8.230 0.044 0.000 0.481 9 R N -3.068 117.513 120.500 0.136 0.000 3.387 9 R HA -0.375 4.062 4.340 0.162 0.000 0.254 9 R C -2.001 174.486 176.300 0.311 0.000 1.006 9 R CA 0.320 56.520 56.100 0.166 0.000 0.677 9 R CB -1.886 28.463 30.300 0.083 0.000 1.063 9 R HN -0.184 8.128 8.270 0.096 0.015 0.453 10 L N -5.300 116.168 121.223 0.408 0.000 2.330 10 L HA 0.177 4.853 4.340 0.560 0.000 0.271 10 L C 0.033 177.271 176.870 0.614 0.000 1.013 10 L CA -1.640 53.523 54.840 0.538 0.000 0.816 10 L CB 2.296 44.677 42.059 0.535 0.000 1.287 10 L HN -0.817 7.602 8.230 0.327 0.007 0.435 11 L N 2.509 123.966 121.223 0.390 0.000 2.056 11 L HA 0.008 3.946 4.340 -0.671 0.000 0.202 11 L C 0.805 177.657 176.870 -0.030 0.000 1.086 11 L CA 2.952 57.612 54.840 -0.300 0.000 0.758 11 L CB 0.405 42.019 42.059 -0.742 0.000 0.912 11 L HN 0.660 9.180 8.230 0.483 0.000 0.446 12 W N -2.334 118.832 121.300 -0.222 0.000 2.255 12 W HA -0.504 3.990 4.660 -0.276 0.000 0.318 12 W C 1.170 177.625 176.519 -0.106 0.000 1.277 12 W CA 2.919 60.060 57.345 -0.339 0.000 1.286 12 W CB -1.491 27.306 29.460 -1.104 0.000 1.132 12 W HN -0.250 8.103 8.180 0.288 0.000 0.504 13 D N -0.789 118.960 120.400 -1.085 0.000 2.103 13 D HA -0.312 3.497 4.640 -1.386 0.000 0.199 13 D C 1.663 177.750 176.300 -0.356 0.000 0.978 13 D CA 2.078 55.462 54.000 -1.026 0.000 0.829 13 D CB -0.512 39.799 40.800 -0.815 0.000 0.981 13 D HN -0.224 7.668 8.370 -0.770 0.016 0.464 14 Y N 0.361 120.554 120.300 -0.178 0.000 2.264 14 Y HA -0.362 4.360 4.550 -0.020 -0.184 0.282 14 Y C 1.471 177.315 175.900 -0.093 0.000 1.204 14 Y CA 2.082 60.171 58.100 -0.019 0.000 1.228 14 Y CB -0.528 38.080 38.460 0.247 0.000 0.971 14 Y HN -0.871 7.395 8.280 0.106 0.077 0.538 15 V N -1.170 118.569 119.914 -0.291 0.000 2.214 15 V HA -0.605 3.253 4.120 -0.437 0.000 0.245 15 V C 1.918 177.754 176.094 -0.429 0.000 1.047 15 V CA 5.002 67.079 62.300 -0.373 0.000 0.998 15 V CB -0.921 30.754 31.823 -0.247 0.000 0.633 15 V HN -0.640 7.396 8.190 -0.162 0.057 0.446 16 Y N 0.338 120.353 120.300 -0.475 0.000 2.030 16 Y HA -0.618 3.735 4.550 -0.328 0.000 0.272 16 Y C 2.103 177.795 175.900 -0.346 0.000 1.185 16 Y CA 3.935 61.809 58.100 -0.378 0.000 1.120 16 Y CB -0.537 37.700 38.460 -0.372 0.000 0.955 16 Y HN -0.636 7.502 8.280 -0.236 0.000 0.495 17 Q N -3.295 116.369 119.800 -0.226 0.000 2.224 17 Q HA -0.479 3.744 4.340 -0.195 0.000 0.213 17 Q C 2.625 178.342 176.000 -0.472 0.000 0.998 17 Q CA 3.051 58.676 55.803 -0.296 0.000 0.895 17 Q CB -0.286 28.290 28.738 -0.270 0.000 0.926 17 Q HN -0.411 7.758 8.270 -0.169 0.000 0.417 18 L N -2.080 118.790 121.223 -0.588 0.000 2.034 18 L HA -0.314 3.520 4.340 -0.843 0.000 0.203 18 L C 2.245 178.870 176.870 -0.408 0.000 1.074 18 L CA 2.314 56.791 54.840 -0.605 0.000 0.748 18 L CB -0.138 41.594 42.059 -0.546 0.000 0.905 18 L HN 0.022 7.742 8.230 -0.602 0.148 0.439 19 L N -0.814 120.126 121.223 -0.471 0.000 1.991 19 L HA -0.433 3.631 4.340 -0.460 0.000 0.221 19 L C 2.436 179.150 176.870 -0.259 0.000 1.079 19 L CA 2.551 57.091 54.840 -0.499 0.000 0.778 19 L CB -1.733 39.794 42.059 -0.887 0.000 0.893 19 L HN -0.247 7.663 8.230 -0.533 0.000 0.437 20 S N -2.796 112.699 115.700 -0.342 0.000 2.381 20 S HA -0.348 4.031 4.470 -0.152 0.000 0.230 20 S C 0.330 174.871 174.600 -0.100 0.000 1.052 20 S CA 2.972 61.039 58.200 -0.221 0.000 1.068 20 S CB 0.086 63.126 63.200 -0.267 0.000 0.918 20 S HN -0.336 7.656 8.310 -0.530 0.000 0.448 21 D N 1.083 121.410 120.400 -0.121 0.000 2.365 21 D HA 0.109 4.766 4.640 0.029 0.000 0.237 21 D C 0.642 177.012 176.300 0.118 0.000 1.190 21 D CA 0.237 54.244 54.000 0.012 0.000 0.867 21 D CB 0.425 41.227 40.800 0.003 0.000 1.050 21 D HN -0.539 7.605 8.370 -0.227 0.090 0.491 22 S N 4.560 120.319 115.700 0.099 0.000 2.400 22 S HA -0.392 4.128 4.470 0.083 0.000 0.232 22 S C 1.345 176.020 174.600 0.123 0.000 1.025 22 S CA 3.938 62.195 58.200 0.096 0.000 0.993 22 S CB 0.283 63.523 63.200 0.066 0.000 0.808 22 S HN 0.296 8.651 8.310 0.074 0.000 0.478 23 R N -1.220 119.376 120.500 0.159 0.000 2.261 23 R HA -0.268 4.080 4.340 0.013 0.000 0.236 23 R C 0.971 177.269 176.300 -0.005 0.000 1.141 23 R CA 2.083 58.224 56.100 0.068 0.000 1.001 23 R CB -0.490 29.840 30.300 0.049 0.000 0.866 23 R HN 0.283 8.634 8.270 0.177 0.025 0.468 24 Y N -3.806 116.531 120.300 0.061 0.000 2.756 24 Y HA 0.186 4.896 4.550 0.266 0.000 0.300 24 Y C -0.243 175.711 175.900 0.089 0.000 1.113 24 Y CA -1.143 57.038 58.100 0.136 0.000 1.291 24 Y CB -1.579 36.927 38.460 0.075 0.000 1.175 24 Y HN -0.371 7.986 8.280 0.449 0.192 0.534 25 E N 1.594 121.871 120.200 0.128 0.000 2.016 25 E HA -0.297 4.324 4.350 0.056 -0.237 0.190 25 E C 0.748 177.356 176.600 0.013 0.000 0.985 25 E CA 2.977 59.410 56.400 0.056 0.000 0.802 25 E CB 0.047 29.763 29.700 0.027 0.000 0.762 25 E HN -0.163 8.105 8.360 0.093 0.147 0.448 26 N N -2.650 116.001 118.700 -0.081 0.000 2.133 26 N HA -0.305 4.347 4.740 -0.147 0.000 0.193 26 N C 1.401 176.780 175.510 -0.218 0.000 1.012 26 N CA 2.764 55.687 53.050 -0.211 0.000 0.871 26 N CB -0.247 38.008 38.487 -0.387 0.000 1.011 26 N HN 0.420 8.752 8.380 -0.081 0.000 0.435 27 F N -3.537 116.430 119.950 0.027 0.000 2.179 27 F HA -0.077 4.477 4.527 0.045 0.000 0.292 27 F C -0.535 175.293 175.800 0.046 0.000 1.089 27 F CA 2.258 60.291 58.000 0.056 0.000 1.295 27 F CB 0.966 40.035 39.000 0.113 0.000 1.041 27 F HN -0.508 7.794 8.300 0.036 0.019 0.487 28 I N -4.770 115.928 120.570 0.214 0.000 2.743 28 I HA 0.433 4.769 4.170 0.075 -0.120 0.292 28 I C -2.948 173.165 176.117 -0.008 0.000 1.343 28 I CA -1.225 60.127 61.300 0.088 0.000 1.038 28 I CB 3.251 41.295 38.000 0.074 0.000 1.311 28 I HN -0.259 8.029 8.210 0.238 0.065 0.426 29 R N 4.696 125.170 120.500 -0.044 0.000 2.869 29 R HA 0.547 4.810 4.340 -0.128 0.000 0.263 29 R C -2.430 173.828 176.300 -0.069 0.000 1.066 29 R CA -2.335 53.726 56.100 -0.065 0.000 0.960 29 R CB 3.126 33.442 30.300 0.026 0.000 1.221 29 R HN -0.502 7.759 8.270 -0.014 0.000 0.474 30 W N -0.003 121.349 121.300 0.085 0.000 2.437 30 W HA 0.080 4.847 4.660 0.179 0.000 0.312 30 W C 0.804 177.374 176.519 0.084 0.000 1.242 30 W CA -0.647 56.764 57.345 0.110 0.000 1.340 30 W CB 0.109 29.615 29.460 0.075 0.000 1.327 30 W HN 0.290 8.589 8.180 0.198 0.000 0.476 31 E N 5.339 125.761 120.200 0.370 0.000 2.016 31 E HA -0.127 4.309 4.350 0.143 0.000 0.190 31 E C 0.578 177.292 176.600 0.190 0.000 0.985 31 E CA 2.204 58.725 56.400 0.202 0.000 0.802 31 E CB 0.696 30.466 29.700 0.118 0.000 0.762 31 E HN 0.072 8.694 8.360 0.436 0.000 0.448 32 D N -0.631 119.904 120.400 0.225 0.000 2.400 32 D HA 0.201 4.902 4.640 0.103 0.000 0.272 32 D C -0.220 176.143 176.300 0.106 0.000 1.220 32 D CA -0.622 53.459 54.000 0.135 0.000 0.897 32 D CB 0.665 41.520 40.800 0.092 0.000 1.134 32 D HN -0.271 8.180 8.370 0.314 0.107 0.507 33 K N 2.323 122.742 120.400 0.032 0.000 2.228 33 K HA -0.353 3.736 4.320 -0.384 0.000 0.205 33 K C 2.095 178.622 176.600 -0.122 0.000 1.045 33 K CA 3.098 59.278 56.287 -0.179 0.000 0.931 33 K CB -0.436 31.932 32.500 -0.220 0.000 0.727 33 K HN 0.526 8.819 8.250 0.073 0.000 0.458 34 E N -0.789 119.388 120.200 -0.038 0.000 2.097 34 E HA -0.242 4.087 4.350 -0.036 0.000 0.196 34 E C 0.984 177.583 176.600 -0.001 0.000 1.000 34 E CA 2.591 58.980 56.400 -0.020 0.000 0.804 34 E CB -0.179 29.522 29.700 0.003 0.000 0.740 34 E HN 0.269 8.583 8.360 -0.010 0.039 0.454 35 S N -4.086 111.635 115.700 0.035 0.000 2.624 35 S HA 0.154 4.661 4.470 0.062 0.000 0.246 35 S C -1.766 172.924 174.600 0.148 0.000 1.072 35 S CA -0.818 57.428 58.200 0.078 0.000 1.045 35 S CB 0.225 63.475 63.200 0.083 0.000 0.851 35 S HN -0.270 7.961 8.310 0.046 0.106 0.480 36 K N -1.056 119.389 120.400 0.077 0.000 3.177 36 K HA -0.472 3.647 4.320 -0.334 0.000 0.266 36 K C -1.411 175.588 176.600 0.666 0.000 0.937 36 K CA 1.105 57.477 56.287 0.140 0.000 0.702 36 K CB -2.143 30.499 32.500 0.237 0.000 1.365 36 K HN -0.319 7.721 8.250 -0.033 0.191 0.466 37 I N -1.579 119.315 120.570 0.540 0.000 2.342 37 I HA 0.199 4.751 4.170 0.450 -0.112 0.291 37 I C -0.287 176.236 176.117 0.676 0.000 1.010 37 I CA -0.514 61.081 61.300 0.493 0.000 1.308 37 I CB 0.735 38.855 38.000 0.200 0.000 1.400 37 I HN -0.711 7.596 8.210 0.342 0.108 0.488 38 F N 4.564 124.663 119.950 0.248 0.000 2.598 38 F HA 0.806 5.453 4.527 0.075 -0.075 0.327 38 F C -2.370 173.395 175.800 -0.059 0.000 1.057 38 F CA -3.572 54.437 58.000 0.016 0.000 0.957 38 F CB 3.843 42.654 39.000 -0.314 0.000 1.278 38 F HN 0.679 9.005 8.300 0.044 0.000 0.484 39 R N -0.480 119.996 120.500 -0.040 0.000 2.566 39 R HA 0.419 4.630 4.340 -0.414 -0.120 0.271 39 R C -1.821 174.450 176.300 -0.048 0.000 1.071 39 R CA -1.187 54.801 56.100 -0.187 0.000 0.915 39 R CB 4.729 34.918 30.300 -0.185 0.000 1.228 39 R HN -0.363 7.949 8.270 0.070 0.000 0.449 40 I N 6.445 126.982 120.570 -0.056 0.000 2.389 40 I HA -0.220 4.020 4.170 0.117 0.000 0.295 40 I C -0.096 176.016 176.117 -0.009 0.000 1.117 40 I CA 1.154 62.482 61.300 0.046 0.000 1.317 40 I CB -0.773 37.288 38.000 0.102 0.000 1.431 40 I HN -0.013 8.078 8.210 -0.198 0.000 0.521 41 V N 8.672 128.602 119.914 0.027 0.000 2.282 41 V HA -0.381 3.721 4.120 -0.030 0.000 0.249 41 V C 0.519 176.615 176.094 0.003 0.000 1.057 41 V CA 2.549 64.849 62.300 0.001 0.000 1.032 41 V CB 0.093 31.918 31.823 0.003 0.000 0.645 41 V HN 0.138 8.365 8.190 0.061 0.000 0.447 42 D N -4.510 115.935 120.400 0.074 0.000 2.476 42 D HA 0.455 5.104 4.640 0.015 0.000 0.251 42 D C -1.738 174.639 176.300 0.129 0.000 1.291 42 D CA -1.979 52.072 54.000 0.085 0.000 0.939 42 D CB 2.410 43.278 40.800 0.112 0.000 1.221 42 D HN -0.653 7.803 8.370 0.145 0.000 0.567 43 P HA -0.169 4.273 4.420 0.037 0.000 0.216 43 P C 0.837 178.189 177.300 0.086 0.000 1.153 43 P CA 2.541 65.619 63.100 -0.037 0.000 0.844 43 P CB 0.608 32.070 31.700 -0.397 0.000 0.787 44 N N -1.618 117.126 118.700 0.074 0.000 2.137 44 N HA -0.343 4.463 4.740 0.111 0.000 0.190 44 N C 2.184 177.782 175.510 0.148 0.000 1.017 44 N CA 3.095 56.209 53.050 0.106 0.000 0.859 44 N CB -1.176 37.359 38.487 0.081 0.000 1.002 44 N HN 0.434 8.832 8.380 0.031 0.000 0.428 45 G N -1.837 107.093 108.800 0.216 0.000 2.437 45 G HA2 -0.118 3.973 3.960 0.219 0.000 0.212 45 G HA3 -0.118 4.195 3.960 0.589 0.000 0.212 45 G C 1.305 176.260 174.900 0.090 0.000 1.174 45 G CA 0.949 46.228 45.100 0.299 0.000 0.811 45 G HN -0.245 8.168 8.290 0.222 0.010 0.537 46 L N 2.642 123.967 121.223 0.171 0.000 1.990 46 L HA -0.371 3.829 4.340 -0.233 0.000 0.213 46 L C 1.966 178.915 176.870 0.131 0.000 1.072 46 L CA 2.618 57.501 54.840 0.071 0.000 0.755 46 L CB -1.023 41.183 42.059 0.245 0.000 0.889 46 L HN 0.167 8.487 8.230 0.328 0.107 0.432 47 A N -3.012 119.923 122.820 0.191 0.000 1.892 47 A HA -0.340 4.138 4.320 0.264 0.000 0.218 47 A C 2.108 179.791 177.584 0.164 0.000 1.188 47 A CA 2.782 54.953 52.037 0.223 0.000 0.631 47 A CB -0.585 18.558 19.000 0.239 0.000 0.822 47 A HN 0.103 8.373 8.150 0.200 0.000 0.447 48 R N -2.990 117.565 120.500 0.091 0.000 2.133 48 R HA -0.401 3.963 4.340 0.041 0.000 0.245 48 R C 2.412 178.715 176.300 0.005 0.000 1.137 48 R CA 3.029 59.152 56.100 0.038 0.000 0.947 48 R CB -0.929 29.387 30.300 0.027 0.000 0.865 48 R HN -0.455 7.800 8.270 0.097 0.073 0.437 49 L N -2.515 118.706 121.223 -0.003 0.000 2.042 49 L HA -0.321 4.042 4.340 0.039 0.000 0.210 49 L C 2.149 179.039 176.870 0.033 0.000 1.076 49 L CA 2.863 57.735 54.840 0.052 0.000 0.749 49 L CB -0.822 41.313 42.059 0.126 0.000 0.893 49 L HN -0.555 7.643 8.230 -0.054 0.000 0.432 50 W N -0.261 120.885 121.300 -0.257 0.000 2.388 50 W HA -0.293 3.929 4.660 -0.730 0.000 0.294 50 W C 1.602 177.819 176.519 -0.504 0.000 1.212 50 W CA 2.409 59.434 57.345 -0.535 0.000 1.271 50 W CB 0.126 29.300 29.460 -0.477 0.000 1.126 50 W HN -0.599 7.573 8.180 0.154 0.100 0.535 51 G N -2.376 106.239 108.800 -0.308 0.000 2.623 51 G HA2 -0.366 3.237 3.960 -0.594 0.000 0.214 51 G HA3 -0.366 3.502 3.960 -0.153 0.000 0.214 51 G C 0.317 175.013 174.900 -0.340 0.000 1.138 51 G CA 0.928 45.807 45.100 -0.369 0.000 0.794 51 G HN 0.455 8.540 8.290 -0.029 0.187 0.535 52 N N 3.110 121.661 118.700 -0.249 0.000 2.092 52 N HA -0.249 4.418 4.740 -0.121 0.000 0.189 52 N C 1.898 177.301 175.510 -0.179 0.000 1.040 52 N CA 2.759 55.719 53.050 -0.149 0.000 0.845 52 N CB 0.042 38.501 38.487 -0.047 0.000 1.017 52 N HN 0.251 8.273 8.380 -0.202 0.236 0.426 53 H N -0.493 118.474 119.070 -0.171 0.000 2.521 53 H HA -0.103 4.385 4.556 -0.113 0.000 0.286 53 H C 0.573 175.751 175.328 -0.250 0.000 1.034 53 H CA 2.411 58.357 56.048 -0.170 0.000 1.278 53 H CB -0.145 29.533 29.762 -0.140 0.000 1.386 53 H HN -0.439 7.761 8.280 -0.133 0.000 0.567 54 K N -1.738 118.127 120.400 -0.893 0.000 2.458 54 K HA 0.033 4.009 4.320 -0.573 0.000 0.194 54 K C -0.695 175.673 176.600 -0.386 0.000 1.024 54 K CA -0.850 54.986 56.287 -0.751 0.000 1.108 54 K CB -0.406 31.418 32.500 -1.126 0.000 0.846 54 K HN -0.424 7.088 8.250 -0.989 0.144 0.518 55 N N -1.392 117.148 118.700 -0.268 0.000 2.696 55 N HA -0.460 4.202 4.740 -0.129 0.000 0.249 55 N C -0.537 174.878 175.510 -0.159 0.000 1.090 55 N CA 1.379 54.332 53.050 -0.163 0.000 0.716 55 N CB -0.815 37.602 38.487 -0.117 0.000 1.020 55 N HN -0.242 7.780 8.380 -0.267 0.197 0.548 56 R N -2.393 117.985 120.500 -0.204 0.000 2.527 56 R HA 0.206 4.471 4.340 -0.126 0.000 0.243 56 R C -0.428 175.814 176.300 -0.097 0.000 1.206 56 R CA -0.737 55.272 56.100 -0.153 0.000 1.134 56 R CB 1.650 31.837 30.300 -0.189 0.000 1.347 56 R HN -0.248 7.826 8.270 -0.273 0.031 0.580 57 T N -0.115 114.402 114.554 -0.061 0.000 2.886 57 T HA 0.128 4.456 4.350 -0.036 0.000 0.292 57 T C -0.562 174.131 174.700 -0.012 0.000 1.012 57 T CA -0.485 61.594 62.100 -0.034 0.000 0.982 57 T CB 1.944 70.797 68.868 -0.025 0.000 1.018 57 T HN 0.126 8.331 8.240 -0.058 0.000 0.451 58 N N 1.798 120.498 118.700 -0.001 0.000 2.714 58 N HA -0.398 4.356 4.740 0.024 0.000 0.252 58 N C -1.308 174.222 175.510 0.034 0.000 1.014 58 N CA 0.738 53.800 53.050 0.019 0.000 0.735 58 N CB -0.214 38.285 38.487 0.020 0.000 0.924 58 N HN 0.293 8.670 8.380 -0.005 0.000 0.540 59 M N -1.275 118.345 119.600 0.034 0.000 2.427 59 M HA -0.115 4.406 4.480 0.069 0.000 0.345 59 M C -0.366 176.000 176.300 0.110 0.000 1.653 59 M CA 0.625 55.968 55.300 0.072 0.000 1.138 59 M CB -0.531 32.113 32.600 0.072 0.000 1.995 59 M HN -0.346 7.948 8.290 0.013 0.004 0.459 60 T N 6.031 120.652 114.554 0.111 0.000 2.928 60 T HA 0.145 4.582 4.350 0.144 0.000 0.284 60 T C 0.064 174.861 174.700 0.162 0.000 1.008 60 T CA -2.035 60.144 62.100 0.132 0.000 1.057 60 T CB 2.500 71.429 68.868 0.102 0.000 1.018 60 T HN -0.104 8.192 8.240 0.093 0.000 0.493 61 Y N 6.369 126.714 120.300 0.075 0.000 2.274 61 Y HA -0.288 4.302 4.550 0.066 0.000 0.290 61 Y C 0.944 176.879 175.900 0.059 0.000 1.145 61 Y CA 2.832 60.974 58.100 0.071 0.000 1.203 61 Y CB 0.108 38.617 38.460 0.082 0.000 0.984 61 Y HN 0.591 9.052 8.280 0.300 0.000 0.533 62 E N -1.441 118.766 120.200 0.012 0.000 2.021 62 E HA -0.455 3.821 4.350 -0.123 0.000 0.200 62 E C 1.981 178.507 176.600 -0.123 0.000 1.015 62 E CA 3.337 59.695 56.400 -0.069 0.000 0.824 62 E CB -0.288 29.430 29.700 0.030 0.000 0.762 62 E HN -0.782 7.649 8.360 0.151 0.019 0.454 63 K N -4.790 115.584 120.400 -0.042 0.000 2.442 63 K HA -0.232 4.074 4.320 -0.024 0.000 0.198 63 K C 0.898 177.472 176.600 -0.044 0.000 1.042 63 K CA 2.005 58.281 56.287 -0.019 0.000 0.958 63 K CB -0.496 32.025 32.500 0.035 0.000 0.766 63 K HN 0.176 8.428 8.250 0.003 0.000 0.474 64 M N -0.496 119.022 119.600 -0.136 0.000 2.155 64 M HA -0.180 4.204 4.480 -0.160 0.000 0.258 64 M C 1.200 177.298 176.300 -0.336 0.000 1.092 64 M CA 3.264 58.422 55.300 -0.237 0.000 1.153 64 M CB 0.829 33.283 32.600 -0.244 0.000 1.316 64 M HN -0.782 7.198 8.290 -0.159 0.215 0.431 65 S N -0.595 114.792 115.700 -0.521 0.000 2.461 65 S HA -0.444 3.792 4.470 -0.390 0.000 0.246 65 S C 1.907 176.350 174.600 -0.262 0.000 1.007 65 S CA 2.938 60.877 58.200 -0.436 0.000 0.976 65 S CB -0.598 62.287 63.200 -0.524 0.000 0.763 65 S HN 0.205 8.048 8.310 -0.778 0.000 0.508 66 R N 0.543 120.929 120.500 -0.189 0.000 2.226 66 R HA -0.351 3.923 4.340 -0.109 0.000 0.246 66 R C 1.969 178.259 176.300 -0.016 0.000 1.161 66 R CA 2.708 58.755 56.100 -0.089 0.000 0.997 66 R CB -0.601 29.683 30.300 -0.027 0.000 0.870 66 R HN -0.644 7.433 8.270 -0.211 0.066 0.465 67 A N -0.801 121.999 122.820 -0.032 0.000 1.864 67 A HA -0.083 4.318 4.320 0.135 0.000 0.213 67 A C 1.140 178.803 177.584 0.132 0.000 1.266 67 A CA 2.323 54.423 52.037 0.104 0.000 0.612 67 A CB -0.082 19.015 19.000 0.163 0.000 0.940 67 A HN -0.022 7.903 8.150 -0.111 0.158 0.463 68 L N -1.774 119.428 121.223 -0.035 0.000 2.198 68 L HA -0.427 3.888 4.340 -0.042 0.000 0.218 68 L C 2.585 178.867 176.870 -0.980 0.000 1.084 68 L CA 2.536 57.200 54.840 -0.292 0.000 0.779 68 L CB -1.665 40.076 42.059 -0.529 0.000 0.890 68 L HN 0.087 8.247 8.230 -0.116 0.000 0.439 69 R N -2.098 117.884 120.500 -0.863 0.000 2.070 69 R HA -0.352 2.953 4.340 -1.725 0.000 0.233 69 R C 2.467 178.468 176.300 -0.498 0.000 1.137 69 R CA 2.940 58.492 56.100 -0.914 0.000 0.945 69 R CB -0.828 29.231 30.300 -0.401 0.000 0.845 69 R HN -0.301 7.640 8.270 -0.491 0.034 0.430 70 H N -0.934 117.930 119.070 -0.344 0.000 2.357 70 H HA -0.285 4.130 4.556 -0.234 0.000 0.296 70 H C 2.927 178.052 175.328 -0.338 0.000 1.108 70 H CA 3.796 59.640 56.048 -0.341 0.000 1.273 70 H CB 0.017 29.501 29.762 -0.463 0.000 1.367 70 H HN -0.125 7.962 8.280 -0.203 0.071 0.498 71 Y N -2.442 117.780 120.300 -0.130 0.000 2.200 71 Y HA -0.358 4.118 4.550 -0.124 0.000 0.290 71 Y C 2.596 178.546 175.900 0.083 0.000 1.137 71 Y CA 3.310 61.354 58.100 -0.093 0.000 1.163 71 Y CB -0.913 37.471 38.460 -0.127 0.000 0.988 71 Y HN -0.608 7.614 8.280 -0.082 0.010 0.518 72 Y N -3.789 116.598 120.300 0.145 0.000 2.219 72 Y HA -0.321 4.489 4.550 0.103 -0.198 0.283 72 Y C 1.959 177.884 175.900 0.042 0.000 1.191 72 Y CA 0.828 58.978 58.100 0.083 0.000 1.199 72 Y CB -1.616 36.874 38.460 0.051 0.000 0.972 72 Y HN -0.690 7.499 8.280 -0.000 0.090 0.527 73 K N -2.942 117.554 120.400 0.160 0.000 2.103 73 K HA -0.212 4.155 4.320 0.078 0.000 0.204 73 K C 1.556 178.189 176.600 0.056 0.000 1.052 73 K CA 1.604 57.934 56.287 0.072 0.000 0.945 73 K CB -0.286 32.220 32.500 0.011 0.000 0.722 73 K HN -0.737 7.555 8.250 0.115 0.027 0.443 74 L N -2.608 118.645 121.223 0.050 0.000 2.622 74 L HA -0.095 4.250 4.340 0.008 0.000 0.233 74 L C -0.111 176.796 176.870 0.062 0.000 1.156 74 L CA 0.176 55.032 54.840 0.028 0.000 0.866 74 L CB -0.033 42.018 42.059 -0.012 0.000 0.980 74 L HN -0.001 8.148 8.230 0.054 0.113 0.448 75 N N -2.904 115.856 118.700 0.101 0.000 2.780 75 N HA -0.388 4.418 4.740 0.110 0.000 0.247 75 N C -0.998 174.591 175.510 0.131 0.000 1.076 75 N CA 1.254 54.366 53.050 0.103 0.000 0.688 75 N CB -1.490 37.038 38.487 0.068 0.000 0.957 75 N HN -0.587 7.659 8.380 0.122 0.208 0.551 76 I N -5.601 115.082 120.570 0.188 0.000 3.565 76 I HA 0.045 4.337 4.170 0.203 0.000 0.287 76 I C -0.443 175.881 176.117 0.345 0.000 1.193 76 I CA 0.594 62.036 61.300 0.237 0.000 1.402 76 I CB 2.334 40.448 38.000 0.191 0.000 1.284 76 I HN -0.859 7.483 8.210 0.220 0.000 0.454 77 I N -2.455 118.333 120.570 0.363 0.000 2.689 77 I HA 0.468 4.994 4.170 0.318 -0.165 0.299 77 I C -1.867 174.277 176.117 0.046 0.000 1.059 77 I CA -1.800 59.691 61.300 0.317 0.000 1.055 77 I CB 4.615 42.882 38.000 0.445 0.000 1.243 77 I HN -0.862 7.578 8.210 0.385 0.000 0.425 78 R N 3.949 124.399 120.500 -0.085 0.000 2.480 78 R HA 0.309 4.421 4.340 -0.380 0.000 0.306 78 R C -1.998 174.124 176.300 -0.297 0.000 0.958 78 R CA -1.029 54.926 56.100 -0.242 0.000 0.861 78 R CB 3.567 33.813 30.300 -0.091 0.000 1.171 78 R HN 0.434 8.704 8.270 -0.000 0.000 0.445 79 K N 7.232 127.361 120.400 -0.452 0.000 2.268 79 K HA 0.211 4.657 4.320 -0.094 -0.182 0.276 79 K C -0.467 176.045 176.600 -0.147 0.000 1.080 79 K CA -0.944 55.207 56.287 -0.227 0.000 0.910 79 K CB 0.813 33.204 32.500 -0.182 0.000 1.163 79 K HN 0.435 8.313 8.250 -0.619 0.000 0.465 80 E N 7.455 127.574 120.200 -0.135 0.000 2.502 80 E HA -0.145 4.151 4.350 -0.090 0.000 0.261 80 E C -0.314 176.238 176.600 -0.081 0.000 0.974 80 E CA -0.208 56.129 56.400 -0.106 0.000 0.936 80 E CB -0.387 29.243 29.700 -0.117 0.000 0.926 80 E HN -0.192 8.073 8.360 -0.159 0.000 0.459 81 P HA -0.031 4.371 4.420 -0.030 0.000 0.214 81 P C 0.555 177.832 177.300 -0.039 0.000 1.162 81 P CA 1.240 64.317 63.100 -0.039 0.000 0.874 81 P CB 0.564 32.246 31.700 -0.030 0.000 0.784 82 G N -0.996 107.778 108.800 -0.043 0.000 2.604 82 G HA2 -0.303 3.637 3.960 -0.032 0.000 0.216 82 G HA3 -0.303 3.631 3.960 -0.042 0.000 0.216 82 G C 0.344 175.212 174.900 -0.054 0.000 1.265 82 G CA 0.516 45.591 45.100 -0.042 0.000 0.804 82 G HN 0.181 8.444 8.290 -0.045 0.000 0.579 83 Q N -0.213 119.541 119.800 -0.076 0.000 3.067 83 Q HA -0.107 4.181 4.340 -0.087 0.000 0.206 83 Q C 0.833 176.774 176.000 -0.097 0.000 1.160 83 Q CA 0.925 56.668 55.803 -0.101 0.000 1.181 83 Q CB 0.228 28.878 28.738 -0.147 0.000 1.354 83 Q HN -0.048 8.175 8.270 -0.079 0.000 0.675 84 R N -3.687 116.741 120.500 -0.121 0.000 2.197 84 R HA 0.045 4.357 4.340 -0.047 0.000 0.188 84 R C 0.230 176.447 176.300 -0.138 0.000 1.015 84 R CA 1.458 57.505 56.100 -0.089 0.000 1.132 84 R CB 0.319 30.577 30.300 -0.069 0.000 1.134 84 R HN 0.106 8.288 8.270 -0.146 0.000 0.560 85 L N -0.057 121.008 121.223 -0.265 0.000 3.096 85 L HA 0.211 4.317 4.340 -0.391 0.000 0.247 85 L C -1.962 174.357 176.870 -0.917 0.000 1.321 85 L CA -0.570 53.985 54.840 -0.476 0.000 1.044 85 L CB 0.069 41.923 42.059 -0.342 0.000 1.434 85 L HN -0.344 7.742 8.230 -0.240 0.000 0.533 86 L N 0.463 121.175 121.223 -0.853 0.000 2.307 86 L HA 0.382 4.233 4.340 -0.816 0.000 0.284 86 L C -2.070 174.220 176.870 -0.967 0.000 1.023 86 L CA -0.972 53.381 54.840 -0.813 0.000 0.810 86 L CB 2.035 43.854 42.059 -0.399 0.000 1.231 86 L HN -0.324 7.496 8.230 -0.575 0.065 0.423 87 F N 3.829 123.402 119.950 -0.629 0.000 2.539 87 F HA 0.509 4.875 4.527 -0.501 -0.140 0.318 87 F C -1.765 173.485 175.800 -0.916 0.000 1.135 87 F CA -2.135 55.356 58.000 -0.849 0.000 0.915 87 F CB 3.293 41.571 39.000 -1.202 0.000 1.176 87 F HN 0.565 8.274 8.300 -0.985 0.000 0.440 88 R N 1.764 122.118 120.500 -0.243 0.000 2.393 88 R HA 0.369 4.735 4.340 0.044 0.000 0.315 88 R C -1.744 174.649 176.300 0.155 0.000 0.952 88 R CA -1.718 54.372 56.100 -0.018 0.000 0.842 88 R CB 3.032 33.342 30.300 0.016 0.000 1.163 88 R HN 0.645 8.825 8.270 -0.149 0.000 0.450 89 F N 7.829 128.074 119.950 0.491 0.000 2.566 89 F HA 0.143 4.927 4.527 0.429 0.000 0.349 89 F C -0.083 175.871 175.800 0.256 0.000 1.245 89 F CA 0.669 58.925 58.000 0.427 0.000 1.169 89 F CB -1.658 37.622 39.000 0.467 0.000 1.470 89 F HN -0.198 8.455 8.300 0.589 0.000 0.634 90 M N 3.592 123.414 119.600 0.370 0.000 2.126 90 M HA -0.316 4.280 4.480 0.194 0.000 0.259 90 M C 0.806 177.233 176.300 0.213 0.000 1.073 90 M CA 3.192 58.631 55.300 0.232 0.000 1.103 90 M CB 0.212 32.914 32.600 0.170 0.000 1.284 90 M HN -0.468 8.038 8.290 0.361 0.000 0.420 91 K N -1.383 119.149 120.400 0.219 0.000 2.098 91 K HA 0.114 4.507 4.320 0.122 0.000 0.258 91 K C -0.909 175.785 176.600 0.156 0.000 0.973 91 K CA -0.550 55.832 56.287 0.158 0.000 0.898 91 K CB 1.375 33.952 32.500 0.129 0.000 1.057 91 K HN -0.649 7.753 8.250 0.254 0.000 0.447 92 T N 5.171 119.773 114.554 0.080 0.000 2.928 92 T HA 0.001 4.334 4.350 -0.029 0.000 0.305 92 T C -0.505 174.209 174.700 0.024 0.000 1.035 92 T CA -0.169 61.936 62.100 0.008 0.000 1.145 92 T CB 0.007 68.862 68.868 -0.022 0.000 0.963 92 T HN 0.078 8.359 8.240 0.068 0.000 0.545 93 P HA -0.103 4.606 4.420 0.481 0.000 0.216 93 P C 1.074 178.408 177.300 0.056 0.000 1.153 93 P CA 2.216 65.339 63.100 0.038 0.000 0.844 93 P CB 0.311 31.682 31.700 -0.548 0.000 0.787 94 D N -2.493 117.836 120.400 -0.119 0.000 2.351 94 D HA -0.174 4.428 4.640 -0.063 0.000 0.216 94 D C 2.237 178.536 176.300 -0.001 0.000 0.968 94 D CA 3.115 57.069 54.000 -0.077 0.000 0.899 94 D CB -0.770 39.951 40.800 -0.131 0.000 0.907 94 D HN 0.388 8.624 8.370 -0.223 0.000 0.514 95 E N -0.340 119.873 120.200 0.022 0.000 2.152 95 E HA -0.157 4.203 4.350 0.017 0.000 0.192 95 E C 0.370 177.003 176.600 0.054 0.000 0.983 95 E CA 2.246 58.666 56.400 0.033 0.000 0.818 95 E CB 0.071 29.793 29.700 0.037 0.000 0.758 95 E HN -0.579 7.604 8.360 0.019 0.187 0.467 96 I N -3.556 117.072 120.570 0.097 0.000 3.762 96 I HA 0.170 4.374 4.170 0.057 0.000 0.333 96 I C -1.353 174.848 176.117 0.140 0.000 1.566 96 I CA -1.496 59.858 61.300 0.091 0.000 1.129 96 I CB -0.675 37.357 38.000 0.053 0.000 1.218 96 I HN -0.622 7.546 8.210 0.139 0.125 0.456 97 M N 3.729 123.406 119.600 0.129 0.000 2.435 97 M HA -0.005 4.599 4.480 0.207 0.000 0.344 97 M C -0.758 175.593 176.300 0.084 0.000 1.329 97 M CA 0.736 56.115 55.300 0.132 0.000 1.320 97 M CB -0.625 32.019 32.600 0.072 0.000 1.309 97 M HN -0.654 7.523 8.290 0.092 0.169 0.451 98 S N 2.876 118.631 115.700 0.092 0.000 2.643 98 S HA 0.279 4.783 4.470 0.056 0.000 0.270 98 S C -1.749 172.896 174.600 0.073 0.000 1.166 98 S CA -0.419 57.820 58.200 0.065 0.000 0.815 98 S CB 3.489 66.716 63.200 0.045 0.000 1.139 98 S HN -0.069 8.313 8.310 0.119 0.000 0.472 99 G N -0.589 108.248 108.800 0.061 0.000 2.354 99 G HA2 0.307 4.317 3.960 0.083 0.000 0.285 99 G HA3 0.307 4.314 3.960 0.080 0.000 0.285 99 G C -1.945 172.991 174.900 0.060 0.000 1.390 99 G CA 0.558 45.701 45.100 0.073 0.000 1.231 99 G HN -0.011 8.309 8.290 0.049 0.000 0.603 100 R N 2.045 122.578 120.500 0.055 0.000 2.789 100 R HA 0.288 4.655 4.340 0.044 0.000 0.166 100 R C -0.740 175.593 176.300 0.055 0.000 0.957 100 R CA 0.569 56.694 56.100 0.043 0.000 1.084 100 R CB 1.636 31.949 30.300 0.022 0.000 1.312 100 R HN 0.261 8.562 8.270 0.050 0.000 0.546 101 T N -0.058 114.508 114.554 0.020 0.000 3.105 101 T HA 0.235 4.633 4.350 0.081 0.000 0.321 101 T C -1.643 172.947 174.700 -0.183 0.000 1.135 101 T CA 0.022 62.114 62.100 -0.013 0.000 1.053 101 T CB 1.821 70.680 68.868 -0.016 0.000 1.133 101 T HN -0.509 7.730 8.240 -0.001 0.000 0.463 102 D N 3.063 123.134 120.400 -0.547 0.000 2.737 102 D HA -0.513 3.067 4.640 -1.766 0.000 0.233 102 D C -0.815 175.211 176.300 -0.456 0.000 1.155 102 D CA 1.659 55.155 54.000 -0.841 0.000 0.667 102 D CB -0.015 40.550 40.800 -0.392 0.000 1.060 102 D HN 0.250 8.313 8.370 -0.513 0.000 0.427 103 R N -3.193 117.145 120.500 -0.270 0.000 2.543 103 R HA 0.173 4.455 4.340 -0.097 0.000 0.268 103 R C 1.065 177.355 176.300 -0.018 0.000 1.067 103 R CA -1.640 54.416 56.100 -0.074 0.000 1.142 103 R CB 1.064 31.376 30.300 0.020 0.000 1.110 103 R HN -0.539 7.577 8.270 -0.228 0.017 0.549 104 L N 1.934 123.143 121.223 -0.025 0.000 2.085 104 L HA -0.376 3.889 4.340 -0.125 0.000 0.218 104 L C 1.965 178.872 176.870 0.063 0.000 1.080 104 L CA 3.354 58.171 54.840 -0.038 0.000 0.776 104 L CB -0.398 41.637 42.059 -0.040 0.000 0.891 104 L HN 0.730 8.940 8.230 -0.033 0.000 0.437 105 E N -1.848 118.435 120.200 0.139 0.000 2.113 105 E HA -0.525 3.940 4.350 0.191 0.000 0.210 105 E C 2.369 179.061 176.600 0.153 0.000 1.040 105 E CA 3.029 59.530 56.400 0.168 0.000 0.847 105 E CB -0.927 28.870 29.700 0.161 0.000 0.755 105 E HN 0.179 8.607 8.360 0.129 0.010 0.459 106 H N -1.977 117.093 119.070 0.001 0.000 2.368 106 H HA -0.328 4.223 4.556 -0.008 0.000 0.292 106 H C 2.068 177.373 175.328 -0.038 0.000 1.117 106 H CA 2.571 58.606 56.048 -0.021 0.000 1.231 106 H CB 0.246 29.984 29.762 -0.041 0.000 1.359 106 H HN -0.232 8.286 8.280 0.397 0.000 0.490 107 L N -3.837 117.420 121.223 0.056 0.000 2.855 107 L HA 0.019 4.319 4.340 -0.066 0.000 0.245 107 L C 0.383 177.273 176.870 0.033 0.000 1.276 107 L CA -0.089 54.720 54.840 -0.051 0.000 1.118 107 L CB -1.221 40.700 42.059 -0.229 0.000 1.444 107 L HN 0.001 8.140 8.230 0.064 0.130 0.440 108 E N -1.599 118.651 120.200 0.083 0.000 2.166 108 E HA -0.019 4.471 4.350 0.234 0.000 0.192 108 E C 0.176 176.849 176.600 0.121 0.000 0.967 108 E CA 1.225 57.716 56.400 0.151 0.000 0.840 108 E CB 0.817 30.599 29.700 0.138 0.000 0.795 108 E HN -0.041 8.224 8.360 0.059 0.130 0.470 109 S N -2.338 113.392 115.700 0.050 0.000 2.809 109 S HA 0.180 4.675 4.470 0.042 0.000 0.248 109 S C 0.188 174.792 174.600 0.006 0.000 1.071 109 S CA -0.409 57.805 58.200 0.023 0.000 1.059 109 S CB 0.754 63.948 63.200 -0.011 0.000 0.923 109 S HN -0.728 7.597 8.310 0.026 0.000 0.516 110 Q N 1.974 121.777 119.800 0.005 0.000 2.389 110 Q HA -0.035 4.297 4.340 -0.014 0.000 0.198 110 Q C 0.296 176.293 176.000 -0.006 0.000 0.967 110 Q CA 2.253 58.047 55.803 -0.016 0.000 0.863 110 Q CB 0.838 29.548 28.738 -0.047 0.000 0.987 110 Q HN -0.038 8.182 8.270 0.017 0.060 0.557 111 E N -0.903 119.288 120.200 -0.015 0.000 2.705 111 E HA -0.137 4.226 4.350 0.022 0.000 0.272 111 E C -0.651 175.986 176.600 0.062 0.000 1.528 111 E CA 0.451 56.861 56.400 0.018 0.000 1.750 111 E CB -2.721 26.982 29.700 0.006 0.000 1.439 111 E HN 0.372 8.705 8.360 -0.044 0.000 0.449 112 L N -3.183 118.073 121.223 0.056 0.000 2.678 112 L HA 0.280 4.683 4.340 0.106 0.000 0.211 112 L C -0.433 176.459 176.870 0.036 0.000 1.043 112 L CA 0.134 55.017 54.840 0.072 0.000 0.881 112 L CB 2.252 44.352 42.059 0.069 0.000 1.361 112 L HN -0.144 7.991 8.230 0.034 0.116 0.484 113 S N -3.928 111.782 115.700 0.017 0.000 2.580 113 S HA 0.128 4.605 4.470 0.011 0.000 0.281 113 S C -1.702 172.898 174.600 0.000 0.000 1.129 113 S CA 0.307 58.511 58.200 0.006 0.000 0.862 113 S CB 2.508 65.706 63.200 -0.003 0.000 1.090 113 S HN -0.596 7.723 8.310 0.015 0.000 0.451 114 G N 1.529 110.329 108.800 0.000 0.000 2.742 114 G HA2 -0.103 3.854 3.960 -0.004 0.000 0.686 114 G HA3 -0.103 3.853 3.960 -0.005 0.000 0.686 114 G C -3.100 171.801 174.900 0.000 0.000 1.220 114 G CA -1.016 44.082 45.100 -0.003 0.000 0.783 114 G HN -0.029 8.263 8.290 0.002 0.000 0.646 115 P HA 0.291 4.713 4.420 0.003 0.000 0.273 115 P C -0.920 176.381 177.300 0.001 0.000 1.250 115 P CA -0.816 62.285 63.100 0.001 0.000 0.793 115 P CB 0.740 32.440 31.700 0.000 0.000 1.011 116 S N -2.084 113.618 115.700 0.002 0.000 2.517 116 S HA 0.004 4.475 4.470 0.001 0.000 0.214 116 S C -0.020 174.581 174.600 0.001 0.000 0.991 116 S CA 0.468 58.669 58.200 0.002 0.000 0.906 116 S CB -0.008 63.195 63.200 0.005 0.000 0.789 116 S HN -0.076 8.236 8.310 0.003 0.000 0.513 117 S N 2.124 117.824 115.700 0.001 0.000 3.425 117 S HA -0.225 4.245 4.470 -0.000 0.000 0.377 117 S C -0.167 174.433 174.600 0.000 0.000 0.989 117 S CA 0.055 58.255 58.200 -0.000 0.000 1.183 117 S CB -1.236 61.964 63.200 -0.001 0.000 0.908 117 S HN 0.158 8.423 8.310 0.001 0.046 0.472 118 G N 0.000 108.801 108.800 0.001 0.000 5.446 118 G HA2 0.000 nan 3.960 nan 0.000 0.244 118 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 118 G CA 0.000 45.100 45.100 0.001 0.000 0.502 118 G HN 0.000 8.283 8.290 0.001 0.007 0.925