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 2key_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNNPSDFKSF HDFVASYMKT YSRRLEIGTF RHHKSCMRKF KEYCEGLQFH DATA SEQUENCE ELTEDFLRDY LIYMKKTLCN ADSTAQRNLS TIKIYVSAAI KKGYMENDPF DATA SEQUENCE KDFGLEHHHH HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.486 4.480 0.011 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 N N 1.881 120.586 118.700 0.008 0.000 2.648 2 N HA 0.218 4.962 4.740 0.007 0.000 0.261 2 N C -1.804 173.705 175.510 -0.003 0.000 1.138 2 N CA 0.314 53.366 53.050 0.004 0.000 0.804 2 N CB 0.504 38.991 38.487 0.000 0.000 1.237 2 N HN 0.310 8.695 8.380 0.008 0.000 0.532 3 N N 2.012 120.710 118.700 -0.003 0.000 2.690 3 N HA 0.292 5.010 4.740 -0.037 0.000 0.255 3 N C -2.326 173.143 175.510 -0.067 0.000 1.195 3 N CA -0.852 52.181 53.050 -0.027 0.000 0.790 3 N CB 1.340 39.824 38.487 -0.005 0.000 1.216 3 N HN 0.027 8.412 8.380 0.009 0.000 0.528 4 P HA -0.013 4.365 4.420 -0.071 0.000 0.264 4 P C -1.130 176.029 177.300 -0.235 0.000 1.537 4 P CA -0.133 62.904 63.100 -0.105 0.000 1.189 4 P CB -0.565 31.096 31.700 -0.065 0.000 1.687 5 S N 1.285 116.722 115.700 -0.439 0.000 3.530 5 S HA -0.330 2.840 4.470 -2.166 0.000 0.472 5 S C -0.802 173.267 174.600 -0.884 0.000 0.818 5 S CA 1.086 58.658 58.200 -1.046 0.000 1.367 5 S CB -1.196 61.669 63.200 -0.558 0.000 0.912 5 S HN 0.042 8.147 8.310 -0.308 0.021 0.672 6 D N -0.510 119.396 120.400 -0.823 0.000 2.328 6 D HA -0.067 4.425 4.640 -0.248 0.000 0.226 6 D C -0.803 175.385 176.300 -0.187 0.000 1.066 6 D CA 0.521 54.327 54.000 -0.322 0.000 0.861 6 D CB 0.744 41.486 40.800 -0.096 0.000 0.912 6 D HN 0.287 8.124 8.370 -0.889 0.000 0.521 7 F N -3.743 116.196 119.950 -0.019 0.000 2.361 7 F HA 0.355 4.865 4.527 -0.027 0.000 0.364 7 F C -0.146 175.655 175.800 0.001 0.000 1.117 7 F CA -2.129 55.859 58.000 -0.020 0.000 1.071 7 F CB 0.634 39.610 39.000 -0.040 0.000 1.188 7 F HN -0.806 6.436 8.300 -1.575 0.112 0.464 8 K N 2.132 122.579 120.400 0.079 0.000 2.356 8 K HA -0.013 4.323 4.320 0.027 0.000 0.195 8 K C -0.458 176.133 176.600 -0.014 0.000 1.037 8 K CA 0.523 56.824 56.287 0.024 0.000 1.014 8 K CB 1.043 33.541 32.500 -0.003 0.000 0.815 8 K HN 0.517 8.807 8.250 0.066 0.000 0.507 9 S N -3.824 111.822 115.700 -0.090 0.000 2.578 9 S HA 0.170 4.574 4.470 -0.184 -0.044 0.301 9 S C 1.004 175.344 174.600 -0.433 0.000 1.091 9 S CA -2.469 55.534 58.200 -0.328 0.000 1.032 9 S CB 1.477 64.247 63.200 -0.717 0.000 1.064 9 S HN -0.891 7.355 8.310 -0.030 0.045 0.508 10 F N 4.474 124.090 119.950 -0.557 0.000 2.120 10 F HA -0.369 3.481 4.527 -1.129 0.000 0.300 10 F C 1.035 176.522 175.800 -0.521 0.000 1.095 10 F CA 2.969 60.495 58.000 -0.790 0.000 1.249 10 F CB -0.989 37.589 39.000 -0.703 0.000 0.995 10 F HN 0.616 8.910 8.300 -0.009 0.000 0.480 11 H N -4.082 114.319 119.070 -1.114 0.000 2.462 11 H HA -0.135 4.134 4.556 -0.479 0.000 0.292 11 H C 1.809 176.935 175.328 -0.336 0.000 1.049 11 H CA 1.755 57.386 56.048 -0.695 0.000 1.334 11 H CB -0.489 28.806 29.762 -0.779 0.000 1.404 11 H HN -0.577 6.237 8.280 -2.420 0.014 0.544 12 D N 1.094 121.373 120.400 -0.202 0.000 2.183 12 D HA -0.206 4.448 4.640 0.024 0.000 0.205 12 D C 1.725 177.925 176.300 -0.168 0.000 0.962 12 D CA 3.377 57.357 54.000 -0.033 0.000 0.849 12 D CB 0.157 41.001 40.800 0.073 0.000 0.978 12 D HN -0.768 7.141 8.370 -0.559 0.126 0.488 13 F N 2.163 121.897 119.950 -0.361 0.000 2.102 13 F HA -0.353 3.501 4.527 -1.121 0.000 0.298 13 F C 1.401 176.953 175.800 -0.412 0.000 1.105 13 F CA 3.830 61.498 58.000 -0.552 0.000 1.239 13 F CB 0.240 39.001 39.000 -0.399 0.000 0.991 13 F HN 0.170 8.334 8.300 -0.096 0.079 0.474 14 V N -0.500 119.435 119.914 0.035 0.000 2.287 14 V HA -0.597 3.709 4.120 0.310 0.000 0.248 14 V C 1.570 177.689 176.094 0.041 0.000 1.053 14 V CA 5.163 67.538 62.300 0.125 0.000 1.027 14 V CB -0.583 31.297 31.823 0.095 0.000 0.646 14 V HN 0.362 8.510 8.190 -0.070 0.000 0.447 15 A N -2.265 120.529 122.820 -0.044 0.000 1.978 15 A HA -0.311 4.023 4.320 0.023 0.000 0.220 15 A C 1.481 179.044 177.584 -0.034 0.000 1.170 15 A CA 2.991 55.014 52.037 -0.023 0.000 0.636 15 A CB -0.772 18.203 19.000 -0.040 0.000 0.810 15 A HN -0.576 7.531 8.150 -0.073 0.000 0.448 16 S N -1.710 113.852 115.700 -0.229 0.000 2.356 16 S HA -0.120 4.277 4.470 -0.122 0.000 0.219 16 S C 1.962 176.444 174.600 -0.198 0.000 1.036 16 S CA 2.163 60.186 58.200 -0.295 0.000 0.965 16 S CB 0.485 63.228 63.200 -0.761 0.000 0.864 16 S HN -0.645 7.330 8.310 -0.362 0.118 0.471 17 Y N 4.940 125.023 120.300 -0.362 0.000 2.352 17 Y HA -0.253 4.193 4.550 -0.173 0.000 0.292 17 Y C 1.898 177.849 175.900 0.085 0.000 1.136 17 Y CA 3.163 61.176 58.100 -0.144 0.000 1.227 17 Y CB -0.035 38.392 38.460 -0.057 0.000 0.991 17 Y HN 0.459 8.551 8.280 -0.313 0.000 0.545 18 M N 0.366 120.085 119.600 0.199 0.000 2.260 18 M HA -0.477 4.283 4.480 0.466 0.000 0.261 18 M C 0.789 177.165 176.300 0.126 0.000 1.066 18 M CA 1.667 57.138 55.300 0.284 0.000 1.082 18 M CB -0.597 32.200 32.600 0.328 0.000 1.388 18 M HN 0.453 8.720 8.290 0.171 0.126 0.419 19 K N -2.501 117.891 120.400 -0.014 0.000 2.160 19 K HA -0.281 3.942 4.320 -0.161 0.000 0.206 19 K C 2.478 178.948 176.600 -0.217 0.000 1.047 19 K CA 2.763 58.973 56.287 -0.130 0.000 0.930 19 K CB -1.100 31.327 32.500 -0.121 0.000 0.720 19 K HN -0.465 7.753 8.250 -0.002 0.030 0.450 20 T N 1.827 116.172 114.554 -0.348 0.000 2.995 20 T HA -0.262 3.848 4.350 -0.400 0.000 0.269 20 T C 1.660 176.052 174.700 -0.514 0.000 1.091 20 T CA 3.921 65.706 62.100 -0.525 0.000 1.128 20 T CB 0.077 68.396 68.868 -0.916 0.000 0.891 20 T HN 0.041 7.908 8.240 -0.380 0.145 0.492 21 Y N 0.526 120.740 120.300 -0.142 0.000 2.522 21 Y HA -0.004 4.511 4.550 -0.058 0.000 0.277 21 Y C 2.285 178.135 175.900 -0.084 0.000 1.104 21 Y CA 2.118 60.178 58.100 -0.067 0.000 1.260 21 Y CB 0.487 38.950 38.460 0.004 0.000 1.151 21 Y HN 0.100 8.185 8.280 -0.027 0.179 0.539 22 S N 0.785 116.479 115.700 -0.010 0.000 2.447 22 S HA -0.202 4.205 4.470 -0.105 0.000 0.233 22 S C 2.071 176.547 174.600 -0.208 0.000 1.006 22 S CA 3.235 61.311 58.200 -0.207 0.000 0.957 22 S CB -0.433 62.360 63.200 -0.679 0.000 0.773 22 S HN 0.828 9.026 8.310 -0.001 0.112 0.507 23 R N 1.040 121.436 120.500 -0.173 0.000 2.237 23 R HA -0.118 4.129 4.340 -0.154 0.000 0.219 23 R C 0.481 176.725 176.300 -0.093 0.000 1.080 23 R CA 1.460 57.474 56.100 -0.143 0.000 0.995 23 R CB -0.093 30.120 30.300 -0.146 0.000 0.875 23 R HN -0.677 7.461 8.270 -0.173 0.028 0.462 24 R N -5.131 115.332 120.500 -0.062 0.000 2.629 24 R HA 0.212 4.535 4.340 -0.029 0.000 0.408 24 R C -1.058 175.251 176.300 0.015 0.000 1.057 24 R CA -0.749 55.339 56.100 -0.021 0.000 1.119 24 R CB 0.365 30.657 30.300 -0.014 0.000 1.403 24 R HN -0.284 7.758 8.270 -0.058 0.193 0.576 25 L N 0.662 121.887 121.223 0.004 0.000 2.256 25 L HA 0.274 4.645 4.340 0.052 0.000 0.261 25 L C -1.618 175.260 176.870 0.013 0.000 1.022 25 L CA -1.725 53.137 54.840 0.036 0.000 0.828 25 L CB 2.675 44.780 42.059 0.077 0.000 1.374 25 L HN -0.631 7.390 8.230 -0.038 0.186 0.436 26 E N -0.818 119.409 120.200 0.045 0.000 2.280 26 E HA 0.094 4.451 4.350 0.013 0.000 0.261 26 E C 0.737 177.381 176.600 0.073 0.000 1.088 26 E CA -1.067 55.357 56.400 0.040 0.000 0.915 26 E CB 0.555 30.282 29.700 0.046 0.000 1.141 26 E HN -0.076 8.324 8.360 0.067 0.000 0.433 27 I N 0.144 120.752 120.570 0.063 0.000 2.617 27 I HA -0.134 4.150 4.170 0.189 0.000 0.256 27 I C 1.939 178.123 176.117 0.111 0.000 1.167 27 I CA 1.509 62.881 61.300 0.120 0.000 1.469 27 I CB -1.010 37.034 38.000 0.074 0.000 1.098 27 I HN 0.498 8.731 8.210 0.038 0.000 0.436 28 G N 0.701 109.532 108.800 0.051 0.000 2.514 28 G HA2 -0.390 3.490 3.960 -0.133 0.000 0.217 28 G HA3 -0.390 3.747 3.960 0.043 -0.151 0.217 28 G C 1.538 176.450 174.900 0.019 0.000 1.198 28 G CA 2.537 47.629 45.100 -0.012 0.000 0.780 28 G HN -0.259 8.140 8.290 0.056 -0.076 0.565 29 T N 3.824 118.474 114.554 0.161 0.000 2.812 29 T HA -0.202 4.293 4.350 0.241 0.000 0.264 29 T C 1.191 176.058 174.700 0.279 0.000 1.042 29 T CA 3.479 65.720 62.100 0.236 0.000 1.140 29 T CB 0.042 69.073 68.868 0.271 0.000 0.870 29 T HN 0.403 9.263 8.240 0.156 -0.526 0.445 30 F N 2.766 122.791 119.950 0.125 0.000 2.065 30 F HA -0.444 4.182 4.527 0.165 0.000 0.298 30 F C 1.098 176.940 175.800 0.069 0.000 1.112 30 F CA 3.567 61.634 58.000 0.110 0.000 1.212 30 F CB -0.035 38.999 39.000 0.057 0.000 0.975 30 F HN -0.828 7.689 8.300 0.362 0.000 0.476 31 R N -3.196 117.250 120.500 -0.089 0.000 2.148 31 R HA -0.403 3.698 4.340 -0.398 0.000 0.227 31 R C 2.389 178.563 176.300 -0.210 0.000 1.103 31 R CA 3.208 59.165 56.100 -0.239 0.000 0.983 31 R CB -0.956 29.255 30.300 -0.148 0.000 0.874 31 R HN 0.542 8.769 8.270 0.110 0.109 0.451 32 H N 0.059 119.053 119.070 -0.128 0.000 2.363 32 H HA -0.212 4.265 4.556 -0.132 0.000 0.301 32 H C 2.256 177.443 175.328 -0.236 0.000 1.074 32 H CA 3.948 59.883 56.048 -0.188 0.000 1.354 32 H CB 0.434 30.047 29.762 -0.247 0.000 1.397 32 H HN -0.603 7.477 8.280 -0.127 0.124 0.516 33 H N -1.210 117.875 119.070 0.024 0.000 2.470 33 H HA -0.015 4.536 4.556 -0.008 0.000 0.289 33 H C 1.768 177.018 175.328 -0.130 0.000 1.033 33 H CA 3.500 59.522 56.048 -0.043 0.000 1.331 33 H CB -0.022 29.717 29.762 -0.038 0.000 1.414 33 H HN 0.046 8.308 8.280 -0.031 0.000 0.545 34 K N 1.151 121.459 120.400 -0.154 0.000 2.032 34 K HA -0.388 3.774 4.320 -0.263 0.000 0.209 34 K C 1.986 178.511 176.600 -0.125 0.000 1.048 34 K CA 3.722 59.850 56.287 -0.264 0.000 0.927 34 K CB -0.185 32.012 32.500 -0.504 0.000 0.712 34 K HN -0.162 7.842 8.250 -0.207 0.122 0.441 35 S N -0.674 114.979 115.700 -0.079 0.000 2.383 35 S HA -0.197 4.253 4.470 -0.034 0.000 0.227 35 S C 2.099 176.712 174.600 0.022 0.000 1.026 35 S CA 3.544 61.729 58.200 -0.024 0.000 0.981 35 S CB -0.302 62.897 63.200 -0.002 0.000 0.818 35 S HN -0.573 7.682 8.310 -0.092 0.000 0.472 36 C N 1.956 121.284 119.300 0.047 0.000 2.442 36 C HA -0.361 4.216 4.460 0.195 0.000 0.279 36 C C 1.531 176.608 174.990 0.145 0.000 1.237 36 C CA 4.452 63.554 59.018 0.140 0.000 1.722 36 C CB -0.135 27.681 27.740 0.126 0.000 2.056 36 C HN -0.731 7.408 8.230 0.022 0.104 0.469 37 M N -2.806 116.784 119.600 -0.016 0.000 2.279 37 M HA -0.378 3.974 4.480 -0.213 0.000 0.264 37 M C 1.305 177.491 176.300 -0.191 0.000 1.062 37 M CA 3.127 58.350 55.300 -0.128 0.000 1.099 37 M CB -0.211 32.320 32.600 -0.116 0.000 1.394 37 M HN -0.295 7.982 8.290 -0.022 0.000 0.426 38 R N -3.178 117.267 120.500 -0.093 0.000 2.057 38 R HA -0.220 4.039 4.340 -0.136 0.000 0.229 38 R C 2.207 178.453 176.300 -0.090 0.000 1.136 38 R CA 1.957 57.997 56.100 -0.100 0.000 0.952 38 R CB 0.197 30.472 30.300 -0.043 0.000 0.848 38 R HN -0.474 7.736 8.270 -0.046 0.033 0.430 39 K N -1.563 118.835 120.400 -0.003 0.000 2.486 39 K HA -0.131 4.183 4.320 -0.010 0.000 0.194 39 K C 1.977 178.598 176.600 0.036 0.000 1.033 39 K CA 1.997 58.294 56.287 0.015 0.000 1.004 39 K CB -0.822 31.700 32.500 0.037 0.000 0.798 39 K HN -0.743 7.524 8.250 0.029 0.000 0.495 40 F N 1.179 121.050 119.950 -0.131 0.000 2.771 40 F HA -0.129 4.462 4.527 0.106 0.000 0.299 40 F C -0.061 175.703 175.800 -0.060 0.000 1.177 40 F CA 1.120 59.090 58.000 -0.049 0.000 1.450 40 F CB -0.037 38.918 39.000 -0.075 0.000 1.114 40 F HN -0.557 7.643 8.300 0.130 0.178 0.587 41 K N -2.130 118.243 120.400 -0.046 0.000 2.591 41 K HA -0.176 4.250 4.320 0.176 0.000 0.197 41 K C 0.047 176.710 176.600 0.106 0.000 1.026 41 K CA 0.819 57.136 56.287 0.049 0.000 1.127 41 K CB -1.144 31.363 32.500 0.012 0.000 0.871 41 K HN -0.517 7.562 8.250 -0.076 0.124 0.507 42 E N -1.186 119.063 120.200 0.083 0.000 2.107 42 E HA -0.225 4.114 4.350 -0.018 0.000 0.191 42 E C 1.713 178.304 176.600 -0.014 0.000 0.982 42 E CA 2.348 58.748 56.400 -0.000 0.000 0.809 42 E CB -0.471 29.183 29.700 -0.076 0.000 0.756 42 E HN -0.106 8.172 8.360 0.071 0.125 0.459 43 Y N -1.197 119.166 120.300 0.105 0.000 2.519 43 Y HA -0.191 4.412 4.550 0.087 0.000 0.287 43 Y C -0.143 175.858 175.900 0.168 0.000 1.128 43 Y CA 1.868 60.053 58.100 0.142 0.000 1.282 43 Y CB 0.503 39.098 38.460 0.224 0.000 1.027 43 Y HN -0.539 8.012 8.280 0.452 0.000 0.551 44 C N -2.270 117.228 119.300 0.330 0.000 0.168 44 C HA -0.403 4.215 4.460 0.263 0.000 0.017 44 C C -0.897 174.256 174.990 0.272 0.000 0.171 44 C CA 1.221 60.392 59.018 0.257 0.000 0.499 44 C CB -0.451 27.380 27.740 0.151 0.000 3.212 44 C HN -0.097 8.188 8.230 0.344 0.152 1.118 45 E N -0.777 119.525 120.200 0.170 0.000 8.710 45 E HA -0.178 4.223 4.350 0.085 0.000 0.468 45 E C 0.121 176.782 176.600 0.101 0.000 1.162 45 E CA 0.606 57.082 56.400 0.127 0.000 2.026 45 E CB 0.712 30.496 29.700 0.139 0.000 1.008 45 E HN -0.056 8.387 8.360 0.137 0.000 0.263 46 G N -0.296 108.531 108.800 0.045 0.000 2.437 46 G HA2 -0.003 3.912 3.960 -0.065 0.000 0.212 46 G HA3 -0.003 4.079 3.960 -0.025 -0.137 0.212 46 G C -1.169 173.760 174.900 0.049 0.000 1.174 46 G CA -0.224 44.877 45.100 0.001 0.000 0.811 46 G HN 0.295 8.607 8.290 0.036 0.000 0.537 47 L N -1.535 119.674 121.223 -0.022 0.000 2.629 47 L HA -0.474 3.772 4.340 -0.157 0.000 0.595 47 L C -2.091 174.661 176.870 -0.196 0.000 1.000 47 L CA -0.278 54.473 54.840 -0.148 0.000 1.304 47 L CB -0.057 41.819 42.059 -0.305 0.000 1.841 47 L HN -0.528 7.692 8.230 -0.016 0.000 0.901 48 Q N 4.749 124.432 119.800 -0.194 0.000 2.298 48 Q HA 0.242 4.333 4.340 -0.414 0.000 0.181 48 Q C 0.642 176.484 176.000 -0.265 0.000 1.004 48 Q CA -1.437 54.203 55.803 -0.272 0.000 1.050 48 Q CB 1.383 30.056 28.738 -0.109 0.000 1.254 48 Q HN 0.433 9.004 8.270 -0.146 -0.389 0.531 49 F N -2.488 117.440 119.950 -0.037 0.000 2.161 49 F HA -0.205 4.257 4.527 -0.108 0.000 0.300 49 F C 1.943 177.720 175.800 -0.039 0.000 1.089 49 F CA 3.571 61.539 58.000 -0.053 0.000 1.282 49 F CB -0.191 38.802 39.000 -0.011 0.000 1.010 49 F HN 0.182 8.265 8.300 -0.362 0.000 0.485 50 H N -2.866 116.251 119.070 0.079 0.000 2.512 50 H HA -0.100 4.467 4.556 0.018 0.000 0.279 50 H C 0.544 175.826 175.328 -0.077 0.000 0.999 50 H CA 1.818 57.871 56.048 0.009 0.000 1.283 50 H CB 0.182 29.957 29.762 0.022 0.000 1.421 50 H HN -0.124 8.302 8.280 0.284 0.024 0.554 51 E N -2.977 117.119 120.200 -0.173 0.000 2.385 51 E HA -0.017 4.146 4.350 -0.311 0.000 0.194 51 E C -0.051 176.257 176.600 -0.486 0.000 1.013 51 E CA 0.231 56.440 56.400 -0.318 0.000 0.866 51 E CB 0.284 29.808 29.700 -0.293 0.000 0.832 51 E HN -0.650 7.513 8.360 -0.096 0.140 0.500 52 L N 1.010 121.979 121.223 -0.423 0.000 2.334 52 L HA 0.061 3.955 4.340 -0.743 0.000 0.286 52 L C -1.176 175.520 176.870 -0.291 0.000 1.108 52 L CA -0.080 54.481 54.840 -0.465 0.000 0.875 52 L CB -1.203 40.635 42.059 -0.369 0.000 1.246 52 L HN -0.868 7.040 8.230 -0.291 0.147 0.439 53 T N 2.149 116.559 114.554 -0.240 0.000 2.926 53 T HA 0.348 4.597 4.350 -0.167 0.000 0.289 53 T C 0.230 174.818 174.700 -0.187 0.000 1.054 53 T CA -2.335 59.664 62.100 -0.169 0.000 1.015 53 T CB 2.718 71.502 68.868 -0.140 0.000 1.167 53 T HN -0.628 7.467 8.240 -0.241 0.000 0.526 54 E N 0.969 121.046 120.200 -0.206 0.000 2.110 54 E HA -0.335 3.692 4.350 -0.539 0.000 0.193 54 E C 2.029 178.381 176.600 -0.412 0.000 0.988 54 E CA 4.215 60.410 56.400 -0.342 0.000 0.804 54 E CB -0.257 29.376 29.700 -0.112 0.000 0.745 54 E HN 0.579 8.853 8.360 -0.143 0.000 0.458 55 D N -1.715 118.573 120.400 -0.187 0.000 2.178 55 D HA -0.187 4.369 4.640 -0.141 0.000 0.202 55 D C 1.510 177.725 176.300 -0.143 0.000 0.974 55 D CA 2.794 56.713 54.000 -0.135 0.000 0.841 55 D CB -0.316 40.453 40.800 -0.052 0.000 0.953 55 D HN 0.112 8.399 8.370 -0.125 0.009 0.478 56 F N 1.621 121.420 119.950 -0.252 0.000 2.075 56 F HA -0.314 4.128 4.527 -0.142 0.000 0.297 56 F C 1.307 176.961 175.800 -0.243 0.000 1.113 56 F CA 3.471 61.340 58.000 -0.218 0.000 1.218 56 F CB 0.309 39.158 39.000 -0.251 0.000 0.984 56 F HN -0.705 7.494 8.300 0.004 0.104 0.472 57 L N -1.984 119.083 121.223 -0.260 0.000 2.079 57 L HA -0.416 3.768 4.340 -0.260 0.000 0.210 57 L C 2.413 178.976 176.870 -0.511 0.000 1.081 57 L CA 3.171 57.739 54.840 -0.454 0.000 0.752 57 L CB -1.422 40.134 42.059 -0.838 0.000 0.896 57 L HN -0.071 8.039 8.230 -0.199 0.000 0.433 58 R N -0.333 119.781 120.500 -0.645 0.000 2.070 58 R HA -0.427 3.804 4.340 -0.182 0.000 0.233 58 R C 1.776 177.999 176.300 -0.127 0.000 1.137 58 R CA 3.961 59.874 56.100 -0.312 0.000 0.945 58 R CB -0.301 29.907 30.300 -0.152 0.000 0.845 58 R HN 0.207 7.858 8.270 -0.726 0.183 0.430 59 D N -1.616 118.679 120.400 -0.176 0.000 2.117 59 D HA -0.236 4.355 4.640 -0.081 0.000 0.197 59 D C 1.987 178.191 176.300 -0.161 0.000 0.987 59 D CA 3.566 57.477 54.000 -0.149 0.000 0.829 59 D CB 0.067 40.757 40.800 -0.184 0.000 0.961 59 D HN 0.256 8.374 8.370 -0.225 0.117 0.460 60 Y N -0.628 119.439 120.300 -0.388 0.000 2.373 60 Y HA -0.277 4.162 4.550 -0.184 0.000 0.293 60 Y C 1.850 177.725 175.900 -0.041 0.000 1.129 60 Y CA 3.710 61.636 58.100 -0.289 0.000 1.226 60 Y CB 0.342 38.453 38.460 -0.582 0.000 1.000 60 Y HN 0.135 8.230 8.280 -0.309 0.000 0.549 61 L N 0.644 121.913 121.223 0.077 0.000 1.989 61 L HA -0.402 4.035 4.340 0.161 0.000 0.211 61 L C 1.424 178.341 176.870 0.078 0.000 1.071 61 L CA 3.359 58.267 54.840 0.114 0.000 0.749 61 L CB -0.433 41.707 42.059 0.135 0.000 0.890 61 L HN -0.156 7.980 8.230 -0.010 0.089 0.431 62 I N -1.808 118.789 120.570 0.045 0.000 2.163 62 I HA -0.638 3.550 4.170 0.030 0.000 0.243 62 I C 1.564 177.682 176.117 0.002 0.000 1.085 62 I CA 4.506 65.822 61.300 0.025 0.000 1.347 62 I CB -0.369 37.643 38.000 0.019 0.000 1.044 62 I HN -0.382 7.847 8.210 0.032 0.000 0.408 63 Y N 0.499 120.702 120.300 -0.161 0.000 2.128 63 Y HA -0.458 3.990 4.550 -0.169 0.000 0.284 63 Y C 1.670 177.479 175.900 -0.152 0.000 1.154 63 Y CA 3.622 61.584 58.100 -0.229 0.000 1.149 63 Y CB -0.021 38.136 38.460 -0.505 0.000 0.976 63 Y HN 0.269 8.457 8.280 0.033 0.112 0.505 64 M N -1.518 118.018 119.600 -0.107 0.000 2.132 64 M HA -0.419 3.942 4.480 -0.198 0.000 0.263 64 M C 1.508 177.758 176.300 -0.083 0.000 1.065 64 M CA 3.555 58.814 55.300 -0.069 0.000 1.122 64 M CB 0.210 32.915 32.600 0.176 0.000 1.365 64 M HN 0.128 8.336 8.290 0.046 0.110 0.411 65 K N -1.808 118.569 120.400 -0.039 0.000 2.062 65 K HA -0.242 4.269 4.320 -0.015 -0.201 0.205 65 K C 2.241 178.801 176.600 -0.067 0.000 1.051 65 K CA 2.851 59.121 56.287 -0.028 0.000 0.941 65 K CB 0.360 32.866 32.500 0.010 0.000 0.719 65 K HN -0.232 8.014 8.250 -0.007 0.000 0.440 66 K N -2.480 117.863 120.400 -0.096 0.000 2.056 66 K HA -0.112 4.168 4.320 -0.066 0.000 0.205 66 K C 1.566 178.073 176.600 -0.155 0.000 1.035 66 K CA 2.844 59.072 56.287 -0.097 0.000 0.955 66 K CB 0.289 32.748 32.500 -0.068 0.000 0.769 66 K HN 0.256 8.335 8.250 -0.099 0.112 0.447 67 T N -0.499 113.889 114.554 -0.276 0.000 2.770 67 T HA -0.199 4.032 4.350 -0.198 0.000 0.263 67 T C 1.514 176.010 174.700 -0.340 0.000 1.039 67 T CA 2.620 64.517 62.100 -0.338 0.000 1.142 67 T CB 0.326 68.865 68.868 -0.548 0.000 0.868 67 T HN -0.437 7.514 8.240 -0.327 0.093 0.435 68 L N -1.244 119.717 121.223 -0.437 0.000 2.240 68 L HA -0.059 4.147 4.340 -0.224 0.000 0.211 68 L C -0.189 176.598 176.870 -0.137 0.000 1.106 68 L CA 1.172 55.857 54.840 -0.259 0.000 0.793 68 L CB 0.359 42.289 42.059 -0.215 0.000 0.927 68 L HN -0.466 7.405 8.230 -0.598 0.000 0.446 69 C N -1.981 117.242 119.300 -0.129 0.000 2.592 69 C HA -0.418 4.230 4.460 -0.069 -0.230 0.271 69 C C -1.615 173.348 174.990 -0.045 0.000 0.964 69 C CA 0.643 59.616 59.018 -0.075 0.000 2.771 69 C CB -1.624 26.077 27.740 -0.065 0.000 1.632 69 C HN -0.414 7.689 8.230 -0.172 0.024 0.394 70 N N 3.459 122.142 118.700 -0.029 0.000 2.571 70 N HA 0.137 4.868 4.740 -0.015 0.000 0.273 70 N C -1.777 173.734 175.510 0.001 0.000 1.340 70 N CA -0.901 52.144 53.050 -0.009 0.000 0.789 70 N CB 3.457 41.951 38.487 0.012 0.000 1.514 70 N HN -0.479 7.882 8.380 -0.032 0.000 0.499 71 A N -0.665 122.157 122.820 0.004 0.000 2.313 71 A HA 0.088 4.412 4.320 0.007 0.000 0.261 71 A C 0.018 177.618 177.584 0.026 0.000 1.090 71 A CA -0.709 51.334 52.037 0.009 0.000 0.807 71 A CB 1.111 20.112 19.000 0.002 0.000 1.055 71 A HN 0.426 8.575 8.150 -0.002 0.000 0.492 72 D N -0.416 120.001 120.400 0.029 0.000 2.123 72 D HA -0.347 4.328 4.640 0.057 0.000 0.196 72 D C 1.388 177.718 176.300 0.049 0.000 0.992 72 D CA 3.599 57.626 54.000 0.045 0.000 0.833 72 D CB -0.730 40.093 40.800 0.039 0.000 0.954 72 D HN 0.476 8.859 8.370 0.021 0.000 0.455 73 S N 0.896 116.617 115.700 0.034 0.000 2.368 73 S HA -0.180 4.311 4.470 0.035 0.000 0.225 73 S C 2.286 176.913 174.600 0.045 0.000 1.030 73 S CA 3.299 61.519 58.200 0.033 0.000 0.999 73 S CB -0.872 62.340 63.200 0.020 0.000 0.844 73 S HN 0.267 8.584 8.310 0.025 0.007 0.459 74 T N 4.754 119.330 114.554 0.037 0.000 2.777 74 T HA -0.302 4.069 4.350 0.035 0.000 0.266 74 T C 1.461 176.215 174.700 0.089 0.000 1.040 74 T CA 3.999 66.125 62.100 0.043 0.000 1.141 74 T CB -0.287 68.589 68.868 0.014 0.000 0.868 74 T HN -0.292 7.886 8.240 0.026 0.077 0.444 75 A N 1.972 124.847 122.820 0.091 0.000 1.877 75 A HA -0.228 4.181 4.320 0.148 0.000 0.216 75 A C 2.180 179.849 177.584 0.143 0.000 1.186 75 A CA 2.860 54.974 52.037 0.127 0.000 0.620 75 A CB -0.780 18.290 19.000 0.117 0.000 0.822 75 A HN 0.262 8.455 8.150 0.071 0.000 0.443 76 Q N -2.240 117.630 119.800 0.116 0.000 2.124 76 Q HA -0.313 4.114 4.340 0.146 0.000 0.202 76 Q C 3.171 179.206 176.000 0.059 0.000 0.977 76 Q CA 3.045 58.907 55.803 0.098 0.000 0.850 76 Q CB -0.354 28.422 28.738 0.063 0.000 0.901 76 Q HN 0.307 8.524 8.270 0.098 0.112 0.429 77 R N 0.062 120.611 120.500 0.081 0.000 2.075 77 R HA -0.267 4.095 4.340 0.038 0.000 0.232 77 R C 2.473 178.844 176.300 0.119 0.000 1.126 77 R CA 3.852 60.013 56.100 0.102 0.000 0.963 77 R CB -0.173 30.232 30.300 0.176 0.000 0.858 77 R HN 0.035 8.351 8.270 0.089 0.008 0.435 78 N N -0.252 118.564 118.700 0.193 0.000 2.188 78 N HA -0.189 4.665 4.740 0.190 0.000 0.184 78 N C 2.309 177.869 175.510 0.084 0.000 1.018 78 N CA 2.615 55.771 53.050 0.176 0.000 0.858 78 N CB -0.119 38.493 38.487 0.208 0.000 0.989 78 N HN -0.263 8.229 8.380 0.187 0.000 0.426 79 L N -1.571 119.731 121.223 0.132 0.000 2.093 79 L HA -0.246 4.198 4.340 0.174 0.000 0.208 79 L C 1.706 178.655 176.870 0.131 0.000 1.085 79 L CA 3.138 58.093 54.840 0.192 0.000 0.755 79 L CB -0.225 42.042 42.059 0.347 0.000 0.904 79 L HN 0.303 8.622 8.230 0.149 0.000 0.435 80 S N -1.384 114.303 115.700 -0.023 0.000 2.515 80 S HA -0.244 4.105 4.470 -0.203 0.000 0.231 80 S C 2.350 176.878 174.600 -0.120 0.000 0.987 80 S CA 3.472 61.583 58.200 -0.150 0.000 0.936 80 S CB -0.633 62.439 63.200 -0.214 0.000 0.766 80 S HN 0.197 8.500 8.310 -0.011 0.000 0.528 81 T N 5.448 119.926 114.554 -0.126 0.000 2.812 81 T HA -0.254 3.962 4.350 -0.224 0.000 0.264 81 T C 1.347 176.050 174.700 0.004 0.000 1.042 81 T CA 4.532 66.526 62.100 -0.176 0.000 1.140 81 T CB -0.119 68.528 68.868 -0.368 0.000 0.870 81 T HN -0.673 7.340 8.240 -0.098 0.169 0.445 82 I N 1.108 121.732 120.570 0.090 0.000 2.252 82 I HA -0.507 3.915 4.170 0.420 0.000 0.245 82 I C 1.131 177.326 176.117 0.130 0.000 1.102 82 I CA 4.005 65.452 61.300 0.244 0.000 1.385 82 I CB -0.358 37.767 38.000 0.209 0.000 1.064 82 I HN -0.683 7.484 8.210 0.060 0.079 0.414 83 K N -0.282 120.161 120.400 0.071 0.000 2.211 83 K HA -0.383 3.949 4.320 0.019 0.000 0.204 83 K C 1.983 178.544 176.600 -0.063 0.000 1.047 83 K CA 2.839 59.135 56.287 0.015 0.000 0.935 83 K CB -0.570 31.922 32.500 -0.015 0.000 0.728 83 K HN -0.050 8.086 8.250 0.097 0.172 0.452 84 I N -1.858 118.684 120.570 -0.048 0.000 2.099 84 I HA -0.404 3.691 4.170 -0.125 0.000 0.239 84 I C 1.584 177.738 176.117 0.061 0.000 1.066 84 I CA 3.517 64.783 61.300 -0.056 0.000 1.324 84 I CB -1.352 36.580 38.000 -0.114 0.000 1.037 84 I HN -0.327 7.723 8.210 -0.033 0.141 0.401 85 Y N -1.069 119.247 120.300 0.027 0.000 2.314 85 Y HA -0.276 4.303 4.550 0.047 0.000 0.293 85 Y C 1.462 177.280 175.900 -0.137 0.000 1.129 85 Y CA 3.038 61.132 58.100 -0.010 0.000 1.201 85 Y CB -0.986 37.482 38.460 0.013 0.000 0.999 85 Y HN -0.801 7.658 8.280 0.298 0.000 0.541 86 V N 2.171 121.543 119.914 -0.904 0.000 2.255 86 V HA -0.567 2.999 4.120 -0.924 0.000 0.247 86 V C 2.464 178.399 176.094 -0.265 0.000 1.051 86 V CA 4.153 66.023 62.300 -0.717 0.000 1.018 86 V CB -1.162 30.355 31.823 -0.512 0.000 0.641 86 V HN -0.074 7.658 8.190 -0.764 0.000 0.445 87 S N -0.269 115.346 115.700 -0.142 0.000 2.382 87 S HA -0.296 4.161 4.470 -0.022 0.000 0.228 87 S C 2.190 176.798 174.600 0.013 0.000 1.027 87 S CA 3.650 61.832 58.200 -0.030 0.000 0.991 87 S CB -0.331 62.871 63.200 0.005 0.000 0.823 87 S HN 0.432 8.532 8.310 -0.152 0.119 0.469 88 A N 0.890 123.714 122.820 0.007 0.000 1.902 88 A HA -0.289 4.090 4.320 0.097 0.000 0.217 88 A C 1.190 178.775 177.584 0.001 0.000 1.181 88 A CA 3.078 55.110 52.037 -0.009 0.000 0.623 88 A CB -0.713 18.095 19.000 -0.320 0.000 0.818 88 A HN 0.134 8.203 8.150 -0.014 0.073 0.443 89 A N -2.434 120.378 122.820 -0.015 0.000 2.067 89 A HA -0.211 4.212 4.320 0.172 0.000 0.219 89 A C 2.147 179.778 177.584 0.079 0.000 1.158 89 A CA 2.699 54.800 52.037 0.108 0.000 0.661 89 A CB -0.798 18.325 19.000 0.204 0.000 0.801 89 A HN 0.082 7.991 8.150 -0.102 0.179 0.452 90 I N -2.216 118.368 120.570 0.023 0.000 2.400 90 I HA -0.134 4.203 4.170 -0.009 -0.172 0.248 90 I C 1.762 177.887 176.117 0.013 0.000 1.109 90 I CA 2.272 63.575 61.300 0.006 0.000 1.425 90 I CB 0.319 38.319 38.000 -0.000 0.000 1.094 90 I HN -0.218 7.839 8.210 -0.004 0.150 0.425 91 K N -1.219 119.205 120.400 0.039 0.000 2.057 91 K HA -0.176 4.167 4.320 0.038 0.000 0.206 91 K C 1.007 177.638 176.600 0.051 0.000 1.050 91 K CA 2.113 58.432 56.287 0.052 0.000 0.935 91 K CB 0.661 33.214 32.500 0.089 0.000 0.715 91 K HN -0.004 8.088 8.250 0.045 0.185 0.439 92 K N -5.085 115.357 120.400 0.070 0.000 2.589 92 K HA 0.239 4.589 4.320 0.050 0.000 0.198 92 K C -0.714 175.947 176.600 0.102 0.000 1.114 92 K CA -0.201 56.133 56.287 0.078 0.000 1.070 92 K CB 0.948 33.512 32.500 0.107 0.000 0.860 92 K HN -0.243 8.054 8.250 0.079 0.000 0.536 93 G N -0.305 108.554 108.800 0.098 0.000 3.198 93 G HA2 0.161 4.254 3.960 0.221 0.000 0.203 93 G HA3 0.161 4.268 3.960 0.202 -0.025 0.203 93 G C -1.597 173.378 174.900 0.126 0.000 1.950 93 G CA -0.067 45.133 45.100 0.167 0.000 0.798 93 G HN -0.647 7.629 8.290 0.065 0.054 0.720 94 Y N -1.636 118.536 120.300 -0.215 0.000 2.795 94 Y HA 0.124 4.533 4.550 -0.234 0.000 0.274 94 Y C -1.266 174.387 175.900 -0.411 0.000 1.035 94 Y CA 0.295 58.165 58.100 -0.383 0.000 1.252 94 Y CB 2.918 40.995 38.460 -0.639 0.000 1.399 94 Y HN 0.016 8.301 8.280 0.008 0.000 0.579 95 M N 1.291 120.775 119.600 -0.192 0.000 2.216 95 M HA 0.122 4.519 4.480 -0.138 0.000 0.356 95 M C 0.424 176.677 176.300 -0.078 0.000 1.205 95 M CA -0.025 55.212 55.300 -0.105 0.000 1.122 95 M CB 1.610 34.234 32.600 0.039 0.000 1.571 95 M HN -0.332 7.798 8.290 -0.097 0.102 0.464 96 E N 6.020 126.182 120.200 -0.064 0.000 2.099 96 E HA -0.116 4.192 4.350 -0.070 0.000 0.191 96 E C -0.894 175.693 176.600 -0.022 0.000 0.962 96 E CA 1.299 57.667 56.400 -0.054 0.000 0.826 96 E CB 0.992 30.660 29.700 -0.054 0.000 0.788 96 E HN 0.488 8.816 8.360 -0.053 0.000 0.461 97 N N 0.066 118.761 118.700 -0.008 0.000 2.229 97 N HA 0.139 4.888 4.740 0.015 0.000 0.298 97 N C -1.897 173.620 175.510 0.011 0.000 1.114 97 N CA -0.605 52.451 53.050 0.010 0.000 0.776 97 N CB 1.885 40.384 38.487 0.020 0.000 1.501 97 N HN -0.352 8.021 8.380 -0.011 0.000 0.474 98 D N 0.260 120.678 120.400 0.031 0.000 2.283 98 D HA 0.331 4.975 4.640 0.006 0.000 0.248 98 D C -0.238 176.089 176.300 0.045 0.000 1.072 98 D CA -2.079 51.948 54.000 0.044 0.000 0.929 98 D CB 0.141 41.001 40.800 0.099 0.000 1.182 98 D HN 0.164 8.559 8.370 0.042 0.000 0.433 99 P HA -0.134 4.241 4.420 -0.075 0.000 0.217 99 P C 0.999 178.274 177.300 -0.043 0.000 1.150 99 P CA 1.822 64.855 63.100 -0.110 0.000 0.832 99 P CB 0.076 31.590 31.700 -0.309 0.000 0.787 100 F N -3.419 116.590 119.950 0.098 0.000 2.604 100 F HA -0.144 4.602 4.527 0.366 0.000 0.298 100 F C 2.129 177.991 175.800 0.105 0.000 1.131 100 F CA 2.765 60.873 58.000 0.181 0.000 1.457 100 F CB -0.641 38.435 39.000 0.127 0.000 1.095 100 F HN -0.108 8.318 8.300 0.249 0.024 0.574 101 K N 0.128 120.650 120.400 0.203 0.000 2.103 101 K HA -0.243 4.132 4.320 0.091 0.000 0.204 101 K C 1.626 178.255 176.600 0.048 0.000 1.052 101 K CA 3.036 59.385 56.287 0.102 0.000 0.945 101 K CB -0.437 32.110 32.500 0.077 0.000 0.722 101 K HN -0.490 7.745 8.250 0.180 0.124 0.443 102 D N -2.206 118.240 120.400 0.077 0.000 2.277 102 D HA -0.069 4.580 4.640 0.016 0.000 0.209 102 D C 0.706 177.064 176.300 0.097 0.000 0.970 102 D CA 3.019 57.057 54.000 0.064 0.000 0.874 102 D CB 0.879 41.724 40.800 0.074 0.000 0.982 102 D HN -0.728 7.698 8.370 0.093 0.000 0.504 103 F N -1.313 118.617 119.950 -0.035 0.000 2.234 103 F HA -0.075 4.428 4.527 -0.041 0.000 0.296 103 F C 0.562 176.372 175.800 0.017 0.000 1.089 103 F CA 1.844 59.815 58.000 -0.047 0.000 1.343 103 F CB 0.823 39.721 39.000 -0.170 0.000 1.040 103 F HN -0.172 8.262 8.300 0.223 0.000 0.498 104 G N -2.659 106.139 108.800 -0.004 0.000 2.559 104 G HA2 0.038 3.836 3.960 -0.269 0.000 0.209 104 G HA3 0.038 4.098 3.960 0.096 -0.042 0.209 104 G C -0.674 174.184 174.900 -0.070 0.000 1.151 104 G CA 0.076 45.134 45.100 -0.070 0.000 0.824 104 G HN -0.372 7.894 8.290 0.167 0.124 0.543 105 L N 1.420 122.617 121.223 -0.044 0.000 2.321 105 L HA 0.297 4.593 4.340 -0.073 0.000 0.272 105 L C -1.159 175.621 176.870 -0.150 0.000 1.050 105 L CA -1.641 53.144 54.840 -0.092 0.000 0.893 105 L CB -1.460 40.536 42.059 -0.105 0.000 1.272 105 L HN -0.908 7.319 8.230 -0.005 0.000 0.435 106 E N 5.099 125.252 120.200 -0.078 0.000 2.290 106 E HA -0.037 4.293 4.350 -0.034 0.000 0.277 106 E C -0.022 176.595 176.600 0.029 0.000 1.035 106 E CA -0.510 55.880 56.400 -0.017 0.000 0.873 106 E CB 0.831 30.562 29.700 0.052 0.000 1.029 106 E HN 0.159 8.484 8.360 -0.058 0.000 0.419 107 H N 6.234 125.389 119.070 0.142 0.000 2.352 107 H HA -0.207 4.437 4.556 0.147 0.000 0.299 107 H C 1.165 176.661 175.328 0.279 0.000 1.097 107 H CA 3.141 59.300 56.048 0.185 0.000 1.311 107 H CB 0.416 30.295 29.762 0.194 0.000 1.377 107 H HN 0.544 8.902 8.280 0.130 0.000 0.504 108 H N -2.877 116.350 119.070 0.263 0.000 4.955 108 H HA -0.469 4.171 4.556 0.140 0.000 0.059 108 H C -0.812 174.613 175.328 0.163 0.000 0.580 108 H CA 1.635 57.786 56.048 0.171 0.000 0.969 108 H CB -0.630 29.202 29.762 0.116 0.000 0.469 108 H HN -0.313 8.407 8.280 0.376 -0.214 0.792 109 H N 2.593 121.817 119.070 0.257 0.000 2.587 109 H HA 0.321 4.818 4.556 -0.098 0.000 0.325 109 H C -1.417 173.985 175.328 0.123 0.000 1.012 109 H CA -0.871 55.231 56.048 0.090 0.000 1.213 109 H CB 0.723 30.583 29.762 0.163 0.000 1.431 109 H HN -0.119 8.380 8.280 0.494 0.078 0.492 110 H N 5.541 124.486 119.070 -0.207 0.000 2.488 110 H HA 0.325 4.708 4.556 -0.287 0.000 0.237 110 H C -1.273 173.964 175.328 -0.151 0.000 1.395 110 H CA -1.331 54.581 56.048 -0.226 0.000 1.491 110 H CB -0.693 28.989 29.762 -0.134 0.000 1.567 110 H HN 0.311 8.189 8.280 -0.671 0.000 0.508 111 H N 1.104 119.920 119.070 -0.423 0.000 1.452 111 H HA -0.617 3.908 4.556 -0.053 0.000 0.090 111 H C -1.305 174.086 175.328 0.105 0.000 0.610 111 H CA 2.105 58.080 56.048 -0.121 0.000 1.901 111 H CB -0.326 29.392 29.762 -0.073 0.000 2.257 111 H HN 0.405 8.285 8.280 -0.667 0.000 0.961 112 H N 0.000 119.195 119.070 0.208 0.000 2.539 112 H HA 0.000 4.530 4.556 -0.043 0.000 0.296 112 H CA 0.000 56.100 56.048 0.087 0.000 1.023 112 H CB 0.000 29.787 29.762 0.041 0.000 1.292 112 H HN 0.000 8.492 8.280 0.353 0.000 0.496