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 1pls_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEPKRIREGY LVKKGSVFNT WKPMWVVLLE DGIEFYKKKS DNSPKGMIPL DATA SEQUENCE KGSTLTSPCQ DFGKRMFVFK ITTTKQQDHF FQAAFLEERD AWVRDINKAI DATA SEQUENCE KCIEGLEHHH HHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.485 4.480 0.009 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 E N 0.536 120.740 120.200 0.007 0.000 2.028 2 E HA 0.046 4.401 4.350 0.007 0.000 0.190 2 E C -1.342 175.270 176.600 0.021 0.000 0.984 2 E CA 0.846 57.251 56.400 0.008 0.000 0.800 2 E CB -0.734 28.964 29.700 -0.004 0.000 0.758 2 E HN -0.012 8.349 8.360 0.002 0.000 0.448 3 P HA -0.089 4.371 4.420 0.067 0.000 0.258 3 P C -1.340 175.995 177.300 0.058 0.000 1.172 3 P CA 0.878 64.013 63.100 0.058 0.000 0.762 3 P CB -0.020 31.725 31.700 0.075 0.000 0.764 4 K N 0.426 120.865 120.400 0.064 0.000 3.050 4 K HA 0.183 4.528 4.320 0.043 0.000 0.185 4 K C -1.429 175.202 176.600 0.051 0.000 1.147 4 K CA -1.019 55.297 56.287 0.048 0.000 0.916 4 K CB -0.035 32.485 32.500 0.034 0.000 1.119 4 K HN 0.086 8.382 8.250 0.077 0.000 0.605 5 R N 0.592 121.127 120.500 0.058 0.000 2.902 5 R HA 0.245 4.607 4.340 0.037 0.000 0.258 5 R C -0.091 176.206 176.300 -0.004 0.000 1.071 5 R CA -1.322 54.803 56.100 0.042 0.000 1.024 5 R CB 2.145 32.493 30.300 0.080 0.000 1.184 5 R HN -0.288 8.022 8.270 0.068 0.000 0.492 6 I N -0.079 120.467 120.570 -0.040 0.000 2.162 6 I HA -0.263 3.871 4.170 -0.061 0.000 0.238 6 I C 0.341 176.366 176.117 -0.153 0.000 1.076 6 I CA 2.271 63.521 61.300 -0.084 0.000 1.353 6 I CB 0.775 38.718 38.000 -0.096 0.000 1.063 6 I HN -0.007 8.185 8.210 -0.031 0.000 0.408 7 R N -1.443 118.904 120.500 -0.255 0.000 2.507 7 R HA 0.242 4.390 4.340 -0.320 0.000 0.298 7 R C -2.318 173.678 176.300 -0.506 0.000 1.087 7 R CA -1.334 54.491 56.100 -0.457 0.000 0.917 7 R CB 1.672 31.518 30.300 -0.756 0.000 1.173 7 R HN -0.647 7.486 8.270 -0.228 0.000 0.472 8 E N 4.698 124.768 120.200 -0.217 0.000 2.195 8 E HA 0.948 5.492 4.350 0.001 -0.194 0.271 8 E C -1.489 175.044 176.600 -0.112 0.000 0.923 8 E CA -1.833 54.520 56.400 -0.079 0.000 0.790 8 E CB 2.713 32.489 29.700 0.128 0.000 1.155 8 E HN 0.244 8.523 8.360 -0.134 0.000 0.402 9 G N 0.573 109.162 108.800 -0.351 0.000 2.677 9 G HA2 0.370 4.210 3.960 -0.200 0.000 0.283 9 G HA3 0.370 4.518 3.960 0.313 0.000 0.283 9 G C -3.048 171.363 174.900 -0.814 0.000 1.221 9 G CA 0.434 45.348 45.100 -0.310 0.000 0.851 9 G HN 0.411 8.422 8.290 -0.465 0.000 0.504 10 Y N -3.397 116.691 120.300 -0.354 0.000 2.359 10 Y HA 0.948 5.534 4.550 -0.260 -0.192 0.336 10 Y C -2.032 173.726 175.900 -0.236 0.000 1.098 10 Y CA -2.594 55.411 58.100 -0.159 0.000 1.272 10 Y CB 0.510 39.166 38.460 0.326 0.000 1.112 10 Y HN 0.020 8.252 8.280 -0.079 0.000 0.481 11 L N 0.697 121.522 121.223 -0.664 0.000 2.303 11 L HA 0.401 4.453 4.340 -0.480 0.000 0.266 11 L C -1.284 175.321 176.870 -0.442 0.000 1.011 11 L CA -2.491 51.975 54.840 -0.623 0.000 0.818 11 L CB 3.246 44.739 42.059 -0.943 0.000 1.326 11 L HN 0.108 7.876 8.230 -0.769 0.000 0.435 12 V N 1.525 121.319 119.914 -0.200 0.000 2.498 12 V HA 0.091 4.119 4.120 -0.234 -0.048 0.279 12 V C -1.783 174.009 176.094 -0.504 0.000 1.048 12 V CA -1.469 60.701 62.300 -0.217 0.000 0.967 12 V CB 1.205 33.058 31.823 0.050 0.000 0.988 12 V HN -0.110 8.052 8.190 -0.047 0.000 0.473 13 K N 8.095 128.101 120.400 -0.658 0.000 2.324 13 K HA 0.289 4.088 4.320 -0.868 0.000 0.253 13 K C -1.490 174.574 176.600 -0.894 0.000 0.932 13 K CA -1.604 54.188 56.287 -0.825 0.000 0.799 13 K CB 3.307 35.314 32.500 -0.822 0.000 1.154 13 K HN -0.221 7.716 8.250 -0.522 0.000 0.425 14 K N 6.508 126.255 120.400 -1.088 0.000 2.300 14 K HA 0.177 4.150 4.320 -0.681 -0.061 0.264 14 K C -1.307 175.080 176.600 -0.354 0.000 1.083 14 K CA -1.220 54.579 56.287 -0.812 0.000 0.958 14 K CB -0.071 31.737 32.500 -1.153 0.000 1.318 14 K HN 0.038 7.602 8.250 -1.144 0.000 0.448 15 G N 4.612 113.250 108.800 -0.269 0.000 2.667 15 G HA2 0.119 4.029 3.960 -0.084 0.000 0.244 15 G HA3 0.119 3.912 3.960 -0.279 0.000 0.244 15 G C -1.810 173.016 174.900 -0.123 0.000 3.242 15 G CA 0.440 45.431 45.100 -0.181 0.000 0.634 15 G HN -0.263 7.858 8.290 -0.281 0.000 0.410 16 S N 0.093 115.741 115.700 -0.087 0.000 2.612 16 S HA -0.033 4.408 4.470 -0.048 0.000 0.096 16 S C -1.181 173.336 174.600 -0.138 0.000 0.601 16 S CA 0.580 58.734 58.200 -0.076 0.000 1.518 16 S CB 0.087 63.255 63.200 -0.053 0.000 0.932 16 S HN -0.112 8.157 8.310 -0.070 0.000 0.265 17 V N 0.498 120.319 119.914 -0.156 0.000 5.444 17 V HA 0.207 4.064 4.120 -0.439 0.000 0.274 17 V C -0.431 175.497 176.094 -0.276 0.000 1.471 17 V CA -1.774 60.350 62.300 -0.292 0.000 0.701 17 V CB 0.591 32.309 31.823 -0.176 0.000 1.362 17 V HN -0.523 7.597 8.190 -0.117 0.000 0.406 18 F N 1.963 121.935 119.950 0.038 0.000 2.573 18 F HA 0.012 4.565 4.527 0.043 0.000 0.349 18 F C -1.281 174.561 175.800 0.070 0.000 1.213 18 F CA -1.532 56.496 58.000 0.046 0.000 1.300 18 F CB -1.496 37.527 39.000 0.039 0.000 1.661 18 F HN -0.185 8.049 8.300 -0.109 0.000 0.616 19 N N -0.011 118.833 118.700 0.240 0.000 2.560 19 N HA -0.371 4.525 4.740 0.261 0.000 0.296 19 N C -1.426 174.249 175.510 0.275 0.000 1.257 19 N CA 0.971 54.174 53.050 0.255 0.000 0.717 19 N CB -0.813 37.810 38.487 0.226 0.000 0.951 19 N HN -0.140 8.312 8.380 0.188 0.041 0.542 20 T N -3.854 110.843 114.554 0.238 0.000 2.598 20 T HA 0.086 4.638 4.350 0.337 0.000 0.289 20 T C -2.328 172.533 174.700 0.268 0.000 1.056 20 T CA -1.256 61.004 62.100 0.266 0.000 1.088 20 T CB 2.164 71.128 68.868 0.160 0.000 1.519 20 T HN -0.397 7.930 8.240 0.144 0.000 0.488 21 W N -1.218 120.092 121.300 0.016 0.000 2.822 21 W HA 0.163 4.772 4.660 -0.084 0.000 0.317 21 W C -1.937 174.566 176.519 -0.027 0.000 1.033 21 W CA 0.263 57.584 57.345 -0.041 0.000 1.252 21 W CB 2.179 31.611 29.460 -0.046 0.000 1.186 21 W HN 0.062 8.410 8.180 0.280 0.000 0.383 22 K N 3.182 123.588 120.400 0.010 0.000 2.464 22 K HA 0.542 4.923 4.320 0.102 0.000 0.253 22 K C -2.631 173.950 176.600 -0.032 0.000 0.933 22 K CA -3.320 52.988 56.287 0.033 0.000 0.801 22 K CB 2.084 34.596 32.500 0.020 0.000 1.271 22 K HN 0.049 8.193 8.250 -0.176 0.000 0.430 23 P HA -0.171 4.328 4.420 -0.033 -0.099 0.270 23 P C -1.120 176.179 177.300 -0.002 0.000 1.221 23 P CA 0.557 63.671 63.100 0.023 0.000 0.788 23 P CB 0.407 32.188 31.700 0.135 0.000 0.904 24 M N -5.190 114.400 119.600 -0.015 0.000 2.895 24 M HA 0.333 4.998 4.480 0.126 -0.109 0.271 24 M C -2.588 173.793 176.300 0.135 0.000 1.174 24 M CA -0.316 55.006 55.300 0.037 0.000 0.816 24 M CB 2.951 35.482 32.600 -0.115 0.000 1.647 24 M HN -0.134 8.032 8.290 -0.051 0.093 0.506 25 W N 1.605 122.939 121.300 0.057 0.000 2.376 25 W HA 0.396 5.302 4.660 0.141 -0.162 0.322 25 W C -1.973 174.633 176.519 0.145 0.000 1.160 25 W CA -0.635 56.795 57.345 0.142 0.000 1.218 25 W CB 2.849 32.441 29.460 0.219 0.000 1.205 25 W HN -0.101 8.213 8.180 0.396 0.103 0.559 26 V N 6.660 126.277 119.914 -0.496 0.000 2.777 26 V HA 0.251 4.427 4.120 0.093 0.000 0.306 26 V C -2.899 173.174 176.094 -0.035 0.000 1.112 26 V CA -2.156 60.022 62.300 -0.203 0.000 0.917 26 V CB 3.593 35.098 31.823 -0.531 0.000 1.018 26 V HN 0.079 7.613 8.190 -1.094 0.000 0.426 27 V N 5.532 125.548 119.914 0.170 0.000 2.376 27 V HA 0.537 4.917 4.120 0.189 -0.146 0.287 27 V C -1.680 174.514 176.094 0.167 0.000 1.015 27 V CA -3.244 59.179 62.300 0.205 0.000 0.834 27 V CB 0.831 32.811 31.823 0.263 0.000 1.001 27 V HN 0.240 8.518 8.190 0.147 0.000 0.428 28 L N 3.257 124.551 121.223 0.119 0.000 2.315 28 L HA 0.257 4.652 4.340 0.092 0.000 0.283 28 L C -1.539 175.322 176.870 -0.014 0.000 1.089 28 L CA -0.322 54.549 54.840 0.051 0.000 0.833 28 L CB -0.698 41.359 42.059 -0.003 0.000 1.170 28 L HN -0.048 8.194 8.230 0.020 0.000 0.442 29 L N 3.179 124.403 121.223 0.002 0.000 2.331 29 L HA 0.219 4.555 4.340 -0.007 0.000 0.268 29 L C 1.363 178.227 176.870 -0.010 0.000 1.015 29 L CA -0.894 53.945 54.840 -0.002 0.000 0.807 29 L CB 1.511 43.578 42.059 0.014 0.000 1.293 29 L HN 0.062 8.186 8.230 0.007 0.111 0.451 30 E N -0.869 119.327 120.200 -0.006 0.000 2.478 30 E HA -0.312 4.031 4.350 -0.012 0.000 0.198 30 E C -0.900 175.704 176.600 0.007 0.000 1.046 30 E CA 2.322 58.720 56.400 -0.003 0.000 0.870 30 E CB -0.241 29.462 29.700 0.004 0.000 0.818 30 E HN 0.572 8.931 8.360 -0.001 0.000 0.527 31 D N -6.443 113.960 120.400 0.006 0.000 2.469 31 D HA -0.002 4.646 4.640 0.015 0.000 0.213 31 D C -1.112 175.183 176.300 -0.008 0.000 1.135 31 D CA -0.590 53.414 54.000 0.007 0.000 0.834 31 D CB 0.918 41.724 40.800 0.010 0.000 1.009 31 D HN -0.342 7.954 8.370 0.003 0.075 0.507 32 G N -1.340 107.451 108.800 -0.016 0.000 2.368 32 G HA2 -0.053 3.959 3.960 -0.032 0.000 0.301 32 G HA3 -0.053 3.878 3.960 -0.048 0.000 0.301 32 G C -2.332 172.543 174.900 -0.042 0.000 1.640 32 G CA 0.024 45.103 45.100 -0.035 0.000 0.941 32 G HN -0.717 7.438 8.290 -0.010 0.129 0.695 33 I N 2.401 122.940 120.570 -0.051 0.000 2.291 33 I HA 0.256 4.649 4.170 0.005 -0.221 0.290 33 I C -0.854 175.157 176.117 -0.176 0.000 1.050 33 I CA -0.501 60.782 61.300 -0.029 0.000 1.245 33 I CB 0.478 38.517 38.000 0.065 0.000 1.405 33 I HN 0.139 8.316 8.210 -0.056 0.000 0.478 34 E N 7.084 127.150 120.200 -0.223 0.000 2.156 34 E HA 0.430 4.307 4.350 -0.788 0.000 0.279 34 E C -1.155 175.062 176.600 -0.639 0.000 0.965 34 E CA -1.838 54.236 56.400 -0.544 0.000 0.789 34 E CB 1.559 31.026 29.700 -0.388 0.000 1.098 34 E HN -0.112 8.188 8.360 -0.101 0.000 0.397 35 F N 1.865 121.481 119.950 -0.557 0.000 2.546 35 F HA 0.436 4.728 4.527 -0.391 0.000 0.320 35 F C -2.351 173.064 175.800 -0.642 0.000 1.076 35 F CA -1.667 56.020 58.000 -0.521 0.000 0.928 35 F CB 2.053 40.852 39.000 -0.336 0.000 1.189 35 F HN 0.023 7.128 8.300 -1.992 0.000 0.465 36 Y N -0.533 119.979 120.300 0.354 0.000 3.258 36 Y HA 0.318 5.007 4.550 0.232 0.000 0.311 36 Y C 0.569 176.616 175.900 0.246 0.000 1.587 36 Y CA -1.415 56.842 58.100 0.262 0.000 0.925 36 Y CB 1.408 39.985 38.460 0.195 0.000 1.323 36 Y HN 0.104 8.666 8.280 0.618 0.088 0.719 37 K N 0.015 120.655 120.400 0.400 0.000 2.262 37 K HA -0.053 4.394 4.320 0.212 0.000 0.200 37 K C -0.355 176.405 176.600 0.267 0.000 1.058 37 K CA 0.960 57.395 56.287 0.248 0.000 0.974 37 K CB 1.062 33.649 32.500 0.144 0.000 0.910 37 K HN 0.378 8.872 8.250 0.408 0.000 0.484 38 K N -3.618 116.892 120.400 0.183 0.000 2.312 38 K HA 0.177 4.521 4.320 0.040 0.000 0.236 38 K C 0.429 176.813 176.600 -0.360 0.000 1.079 38 K CA -1.270 55.001 56.287 -0.027 0.000 0.900 38 K CB 1.711 34.133 32.500 -0.130 0.000 1.297 38 K HN -0.732 7.618 8.250 0.166 0.000 0.498 39 K N -0.671 119.106 120.400 -1.039 0.000 2.173 39 K HA -0.331 1.361 4.320 -4.381 0.000 0.207 39 K C -0.726 175.410 176.600 -0.773 0.000 1.046 39 K CA 2.365 57.557 56.287 -1.824 0.000 0.929 39 K CB 0.001 31.791 32.500 -1.184 0.000 0.720 39 K HN 0.330 8.088 8.250 -0.819 0.000 0.453 40 S N -5.447 109.944 115.700 -0.515 0.000 2.680 40 S HA 0.074 4.055 4.470 -0.814 0.000 0.140 40 S C -1.235 173.162 174.600 -0.339 0.000 1.357 40 S CA -0.448 57.451 58.200 -0.502 0.000 1.201 40 S CB 0.651 63.630 63.200 -0.368 0.000 1.547 40 S HN -0.742 7.274 8.310 -0.458 0.019 0.411 41 D N 4.092 124.353 120.400 -0.232 0.000 2.315 41 D HA -0.275 4.324 4.640 -0.069 0.000 0.211 41 D C 0.140 176.394 176.300 -0.077 0.000 0.977 41 D CA 1.871 55.830 54.000 -0.068 0.000 0.894 41 D CB 0.249 41.100 40.800 0.086 0.000 0.910 41 D HN 0.279 8.521 8.370 -0.212 0.000 0.490 42 N N -6.802 111.802 118.700 -0.161 0.000 2.938 42 N HA -0.249 4.406 4.740 -0.142 0.000 0.195 42 N C -1.320 174.200 175.510 0.017 0.000 0.990 42 N CA 0.937 53.931 53.050 -0.093 0.000 1.020 42 N CB -0.640 37.813 38.487 -0.057 0.000 0.986 42 N HN 0.137 8.244 8.380 -0.340 0.070 0.575 43 S N 0.285 116.049 115.700 0.106 0.000 2.733 43 S HA 0.421 4.982 4.470 0.152 0.000 0.294 43 S C -2.760 172.038 174.600 0.330 0.000 1.149 43 S CA -2.159 56.144 58.200 0.172 0.000 1.034 43 S CB 1.163 64.418 63.200 0.092 0.000 1.015 43 S HN -0.473 7.776 8.310 0.093 0.117 0.486 44 P HA 0.127 4.563 4.420 0.026 0.000 0.271 44 P C -0.729 176.557 177.300 -0.023 0.000 1.216 44 P CA -0.161 62.961 63.100 0.036 0.000 0.776 44 P CB 0.898 32.436 31.700 -0.270 0.000 0.881 45 K N -0.340 120.048 120.400 -0.020 0.000 2.284 45 K HA 0.199 4.550 4.320 0.052 0.000 0.198 45 K C 0.471 177.091 176.600 0.034 0.000 1.048 45 K CA -0.108 56.224 56.287 0.073 0.000 0.987 45 K CB 1.220 33.837 32.500 0.194 0.000 0.800 45 K HN 0.133 8.357 8.250 -0.043 0.000 0.486 46 G N -2.804 105.853 108.800 -0.238 0.000 2.556 46 G HA2 0.163 4.003 3.960 -0.200 0.000 0.294 46 G HA3 0.163 4.160 3.960 0.060 0.000 0.294 46 G C -3.358 170.851 174.900 -1.150 0.000 1.516 46 G CA 0.195 45.082 45.100 -0.355 0.000 0.824 46 G HN -0.815 7.162 8.290 -0.523 0.000 0.535 47 M N 0.127 119.357 119.600 -0.617 0.000 2.777 47 M HA 0.596 4.646 4.480 -0.931 -0.128 0.307 47 M C -0.922 175.193 176.300 -0.308 0.000 1.228 47 M CA -0.911 54.031 55.300 -0.597 0.000 0.871 47 M CB 4.016 36.410 32.600 -0.343 0.000 1.721 47 M HN 0.037 8.139 8.290 -0.313 0.000 0.487 48 I N -1.400 119.032 120.570 -0.231 0.000 2.498 48 I HA 0.494 4.617 4.170 -0.079 0.000 0.290 48 I C -2.740 173.332 176.117 -0.076 0.000 1.032 48 I CA -3.302 57.927 61.300 -0.118 0.000 1.073 48 I CB 2.637 40.562 38.000 -0.125 0.000 1.251 48 I HN 0.198 8.155 8.210 -0.261 0.096 0.426 49 P HA 0.078 4.478 4.420 -0.033 0.000 0.271 49 P C -0.663 176.626 177.300 -0.019 0.000 1.216 49 P CA -0.709 62.376 63.100 -0.026 0.000 0.771 49 P CB 0.587 32.281 31.700 -0.010 0.000 0.864 50 L N 2.994 124.208 121.223 -0.016 0.000 2.862 50 L HA 0.085 4.418 4.340 -0.011 0.000 0.240 50 L C -0.898 175.969 176.870 -0.005 0.000 1.283 50 L CA -0.433 54.401 54.840 -0.010 0.000 1.117 50 L CB -0.810 41.245 42.059 -0.008 0.000 1.444 50 L HN 0.296 8.516 8.230 -0.017 0.000 0.456 51 K N -0.445 119.953 120.400 -0.004 0.000 2.618 51 K HA 0.064 4.382 4.320 -0.002 0.000 0.322 51 K C -0.672 175.929 176.600 0.003 0.000 1.267 51 K CA 0.365 56.652 56.287 -0.001 0.000 1.083 51 K CB 0.170 32.672 32.500 0.002 0.000 1.386 51 K HN -0.796 7.339 8.250 -0.004 0.112 0.509 52 G N 2.445 111.247 108.800 0.004 0.000 2.173 52 G HA2 -0.292 3.673 3.960 0.009 0.000 0.142 52 G HA3 -0.292 3.675 3.960 0.011 0.000 0.142 52 G C -2.003 172.906 174.900 0.014 0.000 1.019 52 G CA -0.055 45.051 45.100 0.009 0.000 0.699 52 G HN 0.481 8.771 8.290 0.001 0.000 0.495 53 S N -0.698 115.008 115.700 0.010 0.000 2.654 53 S HA 0.160 4.789 4.470 0.031 -0.140 0.283 53 S C -0.803 173.804 174.600 0.012 0.000 1.180 53 S CA -0.783 57.428 58.200 0.018 0.000 1.021 53 S CB 1.281 64.488 63.200 0.011 0.000 1.018 53 S HN -0.518 7.794 8.310 0.004 0.000 0.532 54 T N 1.462 116.030 114.554 0.023 0.000 2.927 54 T HA 0.211 4.562 4.350 0.003 0.000 0.286 54 T C -1.235 173.468 174.700 0.004 0.000 1.040 54 T CA -1.761 60.347 62.100 0.015 0.000 1.010 54 T CB 2.072 70.959 68.868 0.030 0.000 1.177 54 T HN -0.401 7.818 8.240 0.038 0.044 0.546 55 L N 0.430 121.647 121.223 -0.010 0.000 2.408 55 L HA 0.253 4.564 4.340 -0.048 0.000 0.268 55 L C -1.633 175.245 176.870 0.013 0.000 0.986 55 L CA -0.747 54.064 54.840 -0.047 0.000 0.820 55 L CB 3.891 45.871 42.059 -0.132 0.000 1.303 55 L HN 0.109 8.337 8.230 -0.003 0.000 0.411 56 T N 5.636 120.236 114.554 0.076 0.000 2.864 56 T HA 0.377 4.774 4.350 0.078 0.000 0.310 56 T C -1.469 173.309 174.700 0.130 0.000 1.040 56 T CA -0.366 61.802 62.100 0.114 0.000 0.977 56 T CB 0.425 69.395 68.868 0.169 0.000 0.976 56 T HN 0.299 8.539 8.240 0.118 0.070 0.459 57 S N 6.368 122.116 115.700 0.081 0.000 2.736 57 S HA 0.404 4.949 4.470 0.124 0.000 0.285 57 S C -1.629 173.010 174.600 0.065 0.000 1.163 57 S CA -2.331 55.919 58.200 0.085 0.000 1.025 57 S CB 0.999 64.228 63.200 0.048 0.000 1.030 57 S HN 0.244 8.588 8.310 0.056 0.000 0.486 58 P HA -0.020 4.461 4.420 0.102 0.000 0.285 58 P C -0.839 176.529 177.300 0.113 0.000 1.282 58 P CA -0.308 62.844 63.100 0.087 0.000 0.778 58 P CB 0.557 32.292 31.700 0.058 0.000 1.222 59 C N -3.771 115.604 119.300 0.126 0.000 1.860 59 C HA 0.218 4.888 4.460 0.200 -0.090 0.305 59 C C -0.543 174.535 174.990 0.146 0.000 2.992 59 C CA -2.266 56.858 59.018 0.176 0.000 1.874 59 C CB 1.439 29.308 27.740 0.215 0.000 2.420 59 C HN 0.282 8.571 8.230 0.099 0.000 0.313 60 Q N -0.231 119.679 119.800 0.183 0.000 2.915 60 Q HA 0.028 4.425 4.340 0.095 0.000 0.186 60 Q C -0.755 175.286 176.000 0.069 0.000 1.106 60 Q CA 0.702 56.580 55.803 0.125 0.000 0.700 60 Q CB 0.738 29.570 28.738 0.157 0.000 4.029 60 Q HN -0.424 8.002 8.270 0.260 0.000 0.362 61 D N -0.896 119.517 120.400 0.021 0.000 2.325 61 D HA -0.047 4.574 4.640 -0.031 0.000 0.234 61 D C -1.342 174.930 176.300 -0.047 0.000 1.122 61 D CA 0.343 54.322 54.000 -0.035 0.000 0.850 61 D CB -0.481 40.275 40.800 -0.074 0.000 0.921 61 D HN 0.116 8.495 8.370 0.015 0.000 0.513 62 F N 1.225 121.072 119.950 -0.171 0.000 2.605 62 F HA -0.002 4.359 4.527 -0.276 0.000 0.352 62 F C 0.173 175.774 175.800 -0.332 0.000 1.236 62 F CA -1.977 55.862 58.000 -0.269 0.000 1.267 62 F CB -1.228 37.526 39.000 -0.410 0.000 1.632 62 F HN -0.417 7.850 8.300 0.139 0.117 0.639 63 G N 5.881 114.652 108.800 -0.048 0.000 4.391 63 G HA2 -0.419 3.334 3.960 -0.345 0.000 0.210 63 G HA3 -0.419 3.196 3.960 -0.575 0.000 0.210 63 G C -0.877 173.887 174.900 -0.226 0.000 1.547 63 G CA 0.088 44.996 45.100 -0.320 0.000 1.103 63 G HN -0.336 7.891 8.290 -0.048 0.033 0.637 64 K N -0.090 120.204 120.400 -0.177 0.000 2.914 64 K HA -0.454 3.803 4.320 -0.106 0.000 0.253 64 K C -0.149 176.344 176.600 -0.178 0.000 0.986 64 K CA 0.874 57.082 56.287 -0.131 0.000 0.730 64 K CB -1.031 31.420 32.500 -0.081 0.000 1.228 64 K HN -0.053 8.061 8.250 -0.164 0.038 0.483 65 R N -1.947 118.408 120.500 -0.241 0.000 1.852 65 R HA -0.106 4.112 4.340 -0.204 0.000 0.161 65 R C 1.104 177.204 176.300 -0.333 0.000 1.756 65 R CA 0.554 56.506 56.100 -0.247 0.000 1.480 65 R CB 0.200 30.355 30.300 -0.243 0.000 0.995 65 R HN -0.053 8.009 8.270 -0.287 0.036 0.490 66 M N -1.537 117.840 119.600 -0.370 0.000 2.637 66 M HA -0.144 3.867 4.480 -0.783 0.000 0.269 66 M C 0.431 176.136 176.300 -0.991 0.000 1.154 66 M CA 1.997 56.900 55.300 -0.661 0.000 1.071 66 M CB 0.496 32.913 32.600 -0.304 0.000 1.132 66 M HN -0.392 7.724 8.290 -0.291 0.000 0.512 67 F N -2.749 117.165 119.950 -0.060 0.000 2.564 67 F HA 0.164 4.668 4.527 -0.039 0.000 0.368 67 F C -2.128 173.591 175.800 -0.136 0.000 1.127 67 F CA -0.867 57.095 58.000 -0.064 0.000 1.170 67 F CB 0.167 39.141 39.000 -0.044 0.000 1.397 67 F HN -0.098 8.153 8.300 -0.083 0.000 0.493 68 V N 3.869 123.757 119.914 -0.045 0.000 2.407 68 V HA 0.521 4.680 4.120 -0.250 -0.190 0.291 68 V C -1.507 174.550 176.094 -0.061 0.000 1.018 68 V CA -2.178 60.048 62.300 -0.124 0.000 0.842 68 V CB 2.221 33.946 31.823 -0.163 0.000 0.996 68 V HN -0.081 8.071 8.190 -0.065 0.000 0.426 69 F N 8.037 127.915 119.950 -0.119 0.000 2.509 69 F HA 0.675 5.273 4.527 0.011 -0.065 0.334 69 F C -2.403 173.408 175.800 0.018 0.000 1.060 69 F CA -3.619 54.348 58.000 -0.054 0.000 0.997 69 F CB 3.447 42.376 39.000 -0.119 0.000 1.271 69 F HN 0.086 7.826 8.300 -0.934 0.000 0.488 70 K N 1.505 122.195 120.400 0.483 0.000 2.413 70 K HA 0.396 4.959 4.320 0.100 -0.183 0.257 70 K C -1.769 175.013 176.600 0.304 0.000 0.946 70 K CA -1.497 54.974 56.287 0.306 0.000 0.823 70 K CB 2.833 35.555 32.500 0.370 0.000 1.109 70 K HN -0.112 8.412 8.250 0.457 0.000 0.427 71 I N 6.422 127.145 120.570 0.254 0.000 2.822 71 I HA 0.227 4.614 4.170 0.134 -0.137 0.312 71 I C -1.147 175.021 176.117 0.084 0.000 1.011 71 I CA -1.678 59.733 61.300 0.184 0.000 1.105 71 I CB 4.015 42.172 38.000 0.262 0.000 1.291 71 I HN 0.096 8.300 8.210 0.171 0.108 0.474 72 T N 5.622 120.222 114.554 0.077 0.000 3.068 72 T HA 0.360 4.882 4.350 0.054 -0.140 0.364 72 T C -0.694 174.051 174.700 0.074 0.000 1.161 72 T CA -1.174 60.965 62.100 0.064 0.000 1.155 72 T CB 0.449 69.348 68.868 0.051 0.000 1.060 72 T HN -0.040 8.215 8.240 0.069 0.026 0.513 73 T N 3.253 117.874 114.554 0.111 0.000 2.906 73 T HA -0.120 4.262 4.350 0.052 0.000 0.320 73 T C 1.519 176.252 174.700 0.055 0.000 1.088 73 T CA -0.442 61.705 62.100 0.078 0.000 1.120 73 T CB 1.374 70.305 68.868 0.105 0.000 1.000 73 T HN -0.353 7.996 8.240 0.181 0.000 0.550 74 T N 2.573 117.149 114.554 0.037 0.000 2.848 74 T HA -0.342 4.034 4.350 0.028 -0.009 0.269 74 T C 0.747 175.466 174.700 0.032 0.000 1.081 74 T CA 2.546 64.664 62.100 0.029 0.000 1.125 74 T CB 0.029 68.909 68.868 0.020 0.000 0.848 74 T HN 0.388 8.585 8.240 0.030 0.061 0.503 75 K N -1.018 119.405 120.400 0.040 0.000 2.627 75 K HA 0.030 4.368 4.320 0.030 0.000 0.212 75 K C -1.314 175.311 176.600 0.041 0.000 1.041 75 K CA -0.567 55.743 56.287 0.038 0.000 1.205 75 K CB -0.259 32.265 32.500 0.040 0.000 0.936 75 K HN -0.738 7.484 8.250 0.046 0.056 0.489 76 Q N -3.943 115.882 119.800 0.042 0.000 2.461 76 Q HA -0.446 3.920 4.340 0.044 0.000 0.273 76 Q C -1.408 174.614 176.000 0.036 0.000 1.163 76 Q CA 1.246 57.074 55.803 0.042 0.000 0.929 76 Q CB -1.294 27.468 28.738 0.040 0.000 1.334 76 Q HN -0.067 8.110 8.270 0.042 0.118 0.499 77 Q N -1.020 118.807 119.800 0.044 0.000 2.456 77 Q HA 0.076 4.399 4.340 -0.028 0.000 0.234 77 Q C -0.891 175.070 176.000 -0.065 0.000 1.061 77 Q CA -0.854 54.950 55.803 0.003 0.000 0.896 77 Q CB 0.756 29.544 28.738 0.083 0.000 1.233 77 Q HN -0.809 7.476 8.270 0.066 0.025 0.506 78 D N 7.140 127.434 120.400 -0.177 0.000 2.400 78 D HA 0.188 4.901 4.640 -0.248 -0.221 0.238 78 D C -0.105 175.717 176.300 -0.798 0.000 1.157 78 D CA 0.847 54.598 54.000 -0.416 0.000 0.889 78 D CB 0.641 41.183 40.800 -0.430 0.000 1.199 78 D HN -0.072 8.241 8.370 -0.096 0.000 0.436 79 H N 0.311 118.916 119.070 -0.774 0.000 2.808 79 H HA 0.266 4.481 4.556 -0.569 0.000 0.268 79 H C -0.980 173.937 175.328 -0.684 0.000 1.306 79 H CA -0.819 54.873 56.048 -0.593 0.000 1.565 79 H CB 0.877 30.523 29.762 -0.193 0.000 1.632 79 H HN 0.207 8.112 8.280 -0.627 0.000 0.525 80 F N 4.823 124.637 119.950 -0.227 0.000 2.368 80 F HA 0.569 5.227 4.527 -0.214 -0.259 0.362 80 F C -1.230 174.209 175.800 -0.602 0.000 1.137 80 F CA -1.749 56.087 58.000 -0.275 0.000 1.161 80 F CB -0.737 38.142 39.000 -0.202 0.000 1.265 80 F HN -0.061 7.649 8.300 -0.983 0.000 0.530 81 F N 3.540 123.089 119.950 -0.668 0.000 2.563 81 F HA 0.905 4.773 4.527 -1.289 -0.114 0.316 81 F C -2.663 172.901 175.800 -0.393 0.000 1.076 81 F CA -2.829 54.685 58.000 -0.810 0.000 0.921 81 F CB 4.344 42.833 39.000 -0.853 0.000 1.209 81 F HN -0.008 7.731 8.300 -0.935 0.000 0.462 82 Q N 3.155 123.041 119.800 0.143 0.000 2.342 82 Q HA 0.895 5.209 4.340 -0.385 -0.204 0.267 82 Q C -1.773 174.300 176.000 0.121 0.000 1.038 82 Q CA -2.384 53.414 55.803 -0.007 0.000 0.832 82 Q CB 4.822 33.695 28.738 0.225 0.000 1.323 82 Q HN -0.166 8.344 8.270 0.399 0.000 0.448 83 A N 5.535 128.359 122.820 0.006 0.000 3.054 83 A HA 0.109 4.445 4.320 0.027 0.000 0.207 83 A C -0.659 176.852 177.584 -0.121 0.000 1.942 83 A CA -0.652 51.369 52.037 -0.026 0.000 0.878 83 A CB 0.695 19.618 19.000 -0.129 0.000 1.860 83 A HN -0.141 7.965 8.150 -0.074 0.000 0.706 84 A N -2.633 119.962 122.820 -0.375 0.000 2.229 84 A HA 0.211 4.576 4.320 0.075 0.000 0.211 84 A C -1.303 176.380 177.584 0.165 0.000 1.193 84 A CA 0.613 52.591 52.037 -0.097 0.000 0.879 84 A CB 1.346 20.364 19.000 0.029 0.000 0.911 84 A HN -0.098 7.773 8.150 -0.698 -0.140 0.492 85 F N -9.668 110.272 119.950 -0.015 0.000 2.900 85 F HA 0.104 4.629 4.527 -0.002 0.000 0.321 85 F C -1.168 173.875 175.800 -1.261 0.000 1.160 85 F CA -1.880 55.900 58.000 -0.367 0.000 0.890 85 F CB 0.748 39.660 39.000 -0.145 0.000 1.334 85 F HN -1.017 6.718 8.300 -0.942 0.000 0.459 86 L N -0.611 119.479 121.223 -1.888 0.000 1.990 86 L HA -0.359 2.985 4.340 -1.660 0.000 0.213 86 L C 1.783 178.413 176.870 -0.399 0.000 1.072 86 L CA 3.621 57.672 54.840 -1.316 0.000 0.755 86 L CB 0.275 42.008 42.059 -0.542 0.000 0.889 86 L HN 0.292 7.598 8.230 -1.541 0.000 0.432 87 E N -1.764 118.422 120.200 -0.023 0.000 2.130 87 E HA -0.382 3.996 4.350 0.047 0.000 0.196 87 E C 2.680 179.301 176.600 0.036 0.000 0.998 87 E CA 3.397 59.878 56.400 0.136 0.000 0.806 87 E CB -0.719 29.184 29.700 0.339 0.000 0.738 87 E HN 0.367 8.781 8.360 0.089 0.000 0.459 88 E N -2.283 117.750 120.200 -0.278 0.000 2.371 88 E HA -0.160 4.141 4.350 -0.082 0.000 0.194 88 E C 2.319 178.850 176.600 -0.114 0.000 1.012 88 E CA 1.716 57.896 56.400 -0.366 0.000 0.860 88 E CB 0.018 29.062 29.700 -1.095 0.000 0.811 88 E HN -0.713 7.270 8.360 -0.467 0.097 0.502 89 R N 0.136 120.515 120.500 -0.203 0.000 2.062 89 R HA -0.249 4.126 4.340 0.059 0.000 0.226 89 R C 1.500 177.841 176.300 0.069 0.000 1.125 89 R CA 3.561 59.650 56.100 -0.019 0.000 0.966 89 R CB 0.019 30.294 30.300 -0.041 0.000 0.861 89 R HN -0.107 7.761 8.270 -0.373 0.179 0.433 90 D N -1.595 118.806 120.400 0.001 0.000 2.234 90 D HA -0.075 4.559 4.640 -0.010 0.000 0.205 90 D C 1.692 177.996 176.300 0.007 0.000 0.962 90 D CA 2.745 56.746 54.000 0.001 0.000 0.855 90 D CB 0.352 41.147 40.800 -0.010 0.000 0.951 90 D HN -0.287 8.049 8.370 -0.057 0.000 0.500 91 A N -0.182 122.651 122.820 0.021 0.000 1.968 91 A HA -0.152 4.144 4.320 -0.040 0.000 0.217 91 A C 1.625 179.198 177.584 -0.019 0.000 1.169 91 A CA 2.844 54.871 52.037 -0.016 0.000 0.638 91 A CB -0.565 18.422 19.000 -0.021 0.000 0.812 91 A HN -0.540 7.598 8.150 0.018 0.022 0.446 92 W N -1.552 119.759 121.300 0.018 0.000 2.480 92 W HA -0.213 4.475 4.660 0.046 0.000 0.299 92 W C 1.579 178.145 176.519 0.080 0.000 1.187 92 W CA 3.591 61.000 57.345 0.105 0.000 1.347 92 W CB 0.761 30.419 29.460 0.329 0.000 1.121 92 W HN -0.560 7.798 8.180 0.296 0.000 0.533 93 V N -0.316 119.757 119.914 0.264 0.000 2.626 93 V HA -0.412 3.560 4.120 -0.247 0.000 0.252 93 V C 1.646 177.645 176.094 -0.158 0.000 1.067 93 V CA 2.319 64.481 62.300 -0.229 0.000 1.081 93 V CB -0.114 31.241 31.823 -0.780 0.000 0.686 93 V HN -0.353 8.011 8.190 0.291 0.000 0.468 94 R N -1.901 118.552 120.500 -0.079 0.000 2.119 94 R HA -0.152 4.129 4.340 -0.098 0.000 0.222 94 R C 1.863 178.116 176.300 -0.077 0.000 1.088 94 R CA 3.042 59.093 56.100 -0.082 0.000 0.984 94 R CB -0.700 29.562 30.300 -0.063 0.000 0.884 94 R HN -0.299 7.833 8.270 -0.031 0.119 0.447 95 D N 0.744 121.092 120.400 -0.088 0.000 2.162 95 D HA -0.135 4.435 4.640 -0.118 0.000 0.203 95 D C 2.079 178.329 176.300 -0.083 0.000 0.967 95 D CA 3.552 57.474 54.000 -0.131 0.000 0.840 95 D CB 0.682 41.319 40.800 -0.273 0.000 0.972 95 D HN -0.717 7.516 8.370 -0.072 0.093 0.482 96 I N -0.866 119.696 120.570 -0.013 0.000 2.286 96 I HA -0.478 3.707 4.170 0.024 0.000 0.245 96 I C 1.369 177.478 176.117 -0.014 0.000 1.104 96 I CA 4.138 65.460 61.300 0.037 0.000 1.397 96 I CB 0.068 38.170 38.000 0.170 0.000 1.072 96 I HN -0.061 8.166 8.210 0.029 0.000 0.417 97 N N -1.119 117.551 118.700 -0.051 0.000 2.331 97 N HA -0.339 4.371 4.740 -0.050 0.000 0.180 97 N C 1.697 177.178 175.510 -0.049 0.000 1.019 97 N CA 3.249 56.261 53.050 -0.063 0.000 0.881 97 N CB 0.299 38.726 38.487 -0.100 0.000 0.972 97 N HN -0.228 8.112 8.380 -0.066 0.000 0.435 98 K N 0.798 121.167 120.400 -0.052 0.000 2.031 98 K HA -0.213 4.082 4.320 -0.042 0.000 0.205 98 K C 1.610 178.187 176.600 -0.038 0.000 1.049 98 K CA 2.495 58.754 56.287 -0.046 0.000 0.939 98 K CB -0.196 32.272 32.500 -0.054 0.000 0.717 98 K HN -0.312 7.692 8.250 -0.059 0.211 0.438 99 A N -1.384 121.412 122.820 -0.039 0.000 1.933 99 A HA -0.205 4.097 4.320 -0.030 0.000 0.218 99 A C 2.361 179.932 177.584 -0.021 0.000 1.175 99 A CA 2.891 54.910 52.037 -0.030 0.000 0.628 99 A CB -0.706 18.275 19.000 -0.032 0.000 0.814 99 A HN -0.370 7.752 8.150 -0.046 0.000 0.444 100 I N -2.677 117.881 120.570 -0.020 0.000 2.394 100 I HA -0.370 3.934 4.170 -0.011 -0.141 0.251 100 I C 1.906 178.013 176.117 -0.015 0.000 1.136 100 I CA 3.421 64.712 61.300 -0.015 0.000 1.425 100 I CB 0.135 38.126 38.000 -0.015 0.000 1.079 100 I HN -0.452 7.733 8.210 -0.024 0.010 0.425 101 K N -3.151 117.237 120.400 -0.020 0.000 2.426 101 K HA -0.118 4.368 4.320 -0.015 -0.174 0.193 101 K C 0.288 176.877 176.600 -0.018 0.000 1.028 101 K CA 1.670 57.946 56.287 -0.019 0.000 1.047 101 K CB -0.179 32.307 32.500 -0.023 0.000 0.821 101 K HN -0.295 7.831 8.250 -0.025 0.109 0.513 102 C N -2.446 116.843 119.300 -0.019 0.000 2.527 102 C HA -0.030 4.418 4.460 -0.019 0.000 0.280 102 C C 2.161 177.141 174.990 -0.017 0.000 1.353 102 C CA 0.247 59.254 59.018 -0.019 0.000 1.749 102 C CB 1.181 28.908 27.740 -0.022 0.000 2.088 102 C HN -0.310 7.713 8.230 -0.020 0.195 0.508 103 I N 1.195 121.758 120.570 -0.012 0.000 2.493 103 I HA -0.245 3.923 4.170 -0.004 0.000 0.254 103 I C 1.920 178.033 176.117 -0.007 0.000 1.160 103 I CA 2.257 63.555 61.300 -0.005 0.000 1.445 103 I CB -0.653 37.349 38.000 0.003 0.000 1.086 103 I HN -0.057 8.146 8.210 -0.012 0.000 0.433 104 E N -2.563 117.632 120.200 -0.008 0.000 2.401 104 E HA -0.170 4.178 4.350 -0.004 0.000 0.199 104 E C 0.658 177.250 176.600 -0.013 0.000 1.023 104 E CA 1.587 57.983 56.400 -0.008 0.000 0.859 104 E CB -0.260 29.436 29.700 -0.007 0.000 0.780 104 E HN -0.375 7.956 8.360 -0.009 0.024 0.523 105 G N -3.268 105.521 108.800 -0.019 0.000 3.829 105 G HA2 0.169 4.116 3.960 -0.022 0.000 0.279 105 G HA3 0.169 4.118 3.960 -0.019 0.000 0.279 105 G C -0.629 174.244 174.900 -0.045 0.000 1.008 105 G CA -0.251 44.834 45.100 -0.024 0.000 0.840 105 G HN -0.489 7.592 8.290 -0.019 0.198 0.474 106 L N 1.243 122.433 121.223 -0.055 0.000 2.825 106 L HA 0.341 4.607 4.340 -0.123 0.000 0.236 106 L C -0.613 176.159 176.870 -0.163 0.000 1.301 106 L CA -0.311 54.467 54.840 -0.104 0.000 0.977 106 L CB -1.021 41.000 42.059 -0.064 0.000 1.300 106 L HN -0.640 7.428 8.230 -0.037 0.141 0.486 107 E N 0.080 120.175 120.200 -0.176 0.000 2.254 107 E HA 0.227 4.580 4.350 0.004 0.000 0.258 107 E C -0.612 175.790 176.600 -0.330 0.000 1.033 107 E CA -0.732 55.591 56.400 -0.129 0.000 0.893 107 E CB 1.605 31.282 29.700 -0.039 0.000 1.204 107 E HN -0.137 8.134 8.360 -0.148 0.000 0.425 108 H N 0.263 119.327 119.070 -0.010 0.000 3.513 108 H HA 0.173 4.726 4.556 -0.006 0.000 0.278 108 H C -0.420 174.948 175.328 0.066 0.000 1.683 108 H CA -0.360 55.696 56.048 0.012 0.000 1.552 108 H CB 1.106 30.889 29.762 0.035 0.000 1.474 108 H HN 0.007 8.450 8.280 0.272 0.000 0.870 109 H N 1.104 120.261 119.070 0.144 0.000 3.074 109 H HA -0.230 4.401 4.556 0.124 0.000 0.321 109 H C -0.843 174.525 175.328 0.066 0.000 0.981 109 H CA -0.448 55.660 56.048 0.101 0.000 1.019 109 H CB -0.258 29.553 29.762 0.082 0.000 1.593 109 H HN 0.115 8.590 8.280 0.324 0.000 0.355 110 H N 3.399 122.647 119.070 0.297 0.000 2.487 110 H HA 0.236 4.866 4.556 0.123 0.000 0.333 110 H C 0.343 175.768 175.328 0.162 0.000 1.114 110 H CA 0.368 56.507 56.048 0.152 0.000 1.310 110 H CB 0.898 30.706 29.762 0.075 0.000 1.462 110 H HN -0.046 8.494 8.280 0.433 0.000 0.516 111 H N 2.190 121.385 119.070 0.208 0.000 2.500 111 H HA 0.280 4.922 4.556 0.143 0.000 0.243 111 H C -1.044 174.383 175.328 0.165 0.000 1.318 111 H CA -0.940 55.183 56.048 0.125 0.000 1.077 111 H CB -0.487 29.267 29.762 -0.012 0.000 1.748 111 H HN 0.277 8.437 8.280 -0.201 0.000 0.556 112 H N 1.167 120.219 119.070 -0.029 0.000 2.423 112 H HA -0.216 4.270 4.556 -0.118 0.000 0.297 112 H C -0.524 174.872 175.328 0.115 0.000 1.075 112 H CA 1.276 57.302 56.048 -0.037 0.000 1.342 112 H CB 0.365 30.085 29.762 -0.070 0.000 1.395 112 H HN 0.220 8.579 8.280 0.219 0.052 0.530 113 H N 0.000 119.155 119.070 0.142 0.000 2.539 113 H HA 0.000 4.615 4.556 0.098 0.000 0.296 113 H CA 0.000 56.109 56.048 0.102 0.000 1.023 113 H CB 0.000 29.828 29.762 0.110 0.000 1.292 113 H HN 0.000 8.479 8.280 0.355 0.014 0.496