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 2kts_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTPEQLQHH RFVLESVNGK PVTSDKNPPE ISFGEKMMIS GSMcNRFSGE DATA SEQUENCE GKLSNGELTA KGLAMTRMMc ANPQLNELDN TISEMLKEGA QVDLTANQLT DATA SEQUENCE LATAKQTLTY KLADLMN 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 4.467 4.480 -0.021 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 V N 5.827 125.718 119.914 -0.038 0.000 2.694 2 V HA -0.049 4.042 4.120 -0.049 0.000 0.306 2 V C -0.941 175.123 176.094 -0.050 0.000 1.054 2 V CA 1.407 63.674 62.300 -0.055 0.000 1.161 2 V CB 0.384 32.156 31.823 -0.084 0.000 0.916 2 V HN 0.492 8.658 8.190 -0.040 0.000 0.490 3 T N 4.181 118.708 114.554 -0.044 0.000 2.930 3 T HA 0.510 4.839 4.350 -0.036 0.000 0.290 3 T C -2.098 172.575 174.700 -0.044 0.000 1.052 3 T CA -3.648 58.432 62.100 -0.032 0.000 1.017 3 T CB 1.528 70.392 68.868 -0.007 0.000 1.137 3 T HN -0.555 7.661 8.240 -0.041 0.000 0.511 4 P HA -0.045 4.317 4.420 -0.097 0.000 0.217 4 P C 1.032 178.332 177.300 -0.001 0.000 1.154 4 P CA 1.350 64.422 63.100 -0.046 0.000 0.841 4 P CB 0.419 32.101 31.700 -0.031 0.000 0.788 5 E N -1.622 118.603 120.200 0.042 0.000 2.077 5 E HA -0.357 4.066 4.350 0.120 0.000 0.193 5 E C 1.374 178.081 176.600 0.177 0.000 0.989 5 E CA 3.429 59.892 56.400 0.105 0.000 0.800 5 E CB -0.510 29.244 29.700 0.089 0.000 0.746 5 E HN 0.444 8.820 8.360 0.027 0.000 0.452 6 Q N -5.838 114.053 119.800 0.151 0.000 2.547 6 Q HA -0.193 4.348 4.340 0.336 0.000 0.217 6 Q C -0.034 176.143 176.000 0.295 0.000 0.978 6 Q CA 1.423 57.354 55.803 0.213 0.000 0.962 6 Q CB -0.758 28.027 28.738 0.077 0.000 0.990 6 Q HN -0.003 8.319 8.270 0.087 0.000 0.538 7 L N -4.435 116.922 121.223 0.223 0.000 2.688 7 L HA 0.259 4.783 4.340 0.306 0.000 0.216 7 L C 1.197 178.159 176.870 0.154 0.000 1.036 7 L CA 0.062 54.982 54.840 0.133 0.000 0.906 7 L CB 1.625 43.539 42.059 -0.241 0.000 1.501 7 L HN -0.582 7.609 8.230 0.163 0.137 0.489 8 Q N -1.405 118.413 119.800 0.030 0.000 2.561 8 Q HA -0.280 4.037 4.340 -0.038 0.000 0.217 8 Q C 0.711 176.387 176.000 -0.541 0.000 0.980 8 Q CA 3.131 58.842 55.803 -0.155 0.000 0.927 8 Q CB 0.163 28.792 28.738 -0.182 0.000 0.980 8 Q HN -0.362 7.926 8.270 0.030 0.000 0.525 9 H N -6.302 112.754 119.070 -0.024 0.000 3.182 9 H HA 0.322 4.818 4.556 -0.101 0.000 0.254 9 H C -1.353 173.753 175.328 -0.369 0.000 1.197 9 H CA -0.561 55.358 56.048 -0.214 0.000 1.061 9 H CB 1.223 30.799 29.762 -0.310 0.000 1.722 9 H HN -0.232 7.952 8.280 0.028 0.112 0.662 10 H N 0.547 119.729 119.070 0.187 0.000 2.970 10 H HA 0.343 5.273 4.556 0.047 -0.346 0.315 10 H C -0.750 174.716 175.328 0.230 0.000 0.992 10 H CA -0.615 55.519 56.048 0.143 0.000 1.363 10 H CB 0.774 30.640 29.762 0.172 0.000 1.532 10 H HN -0.179 8.139 8.280 0.232 0.101 0.514 11 R N 2.904 123.505 120.500 0.169 0.000 2.707 11 R HA 0.027 4.544 4.340 0.296 0.000 0.270 11 R C -1.940 174.395 176.300 0.059 0.000 1.083 11 R CA -0.134 56.069 56.100 0.173 0.000 1.182 11 R CB 1.463 31.794 30.300 0.052 0.000 1.084 11 R HN 0.357 9.016 8.270 0.078 -0.343 0.528 12 F N -3.116 116.912 119.950 0.130 0.000 2.588 12 F HA 0.777 5.582 4.527 0.164 -0.180 0.310 12 F C -1.577 174.357 175.800 0.223 0.000 1.082 12 F CA -1.298 56.803 58.000 0.170 0.000 0.929 12 F CB 4.681 43.773 39.000 0.155 0.000 1.254 12 F HN 0.392 8.889 8.300 0.329 0.000 0.455 13 V N 0.817 120.972 119.914 0.401 0.000 2.513 13 V HA 0.379 4.686 4.120 0.311 0.000 0.299 13 V C -2.308 173.980 176.094 0.324 0.000 1.035 13 V CA -2.832 59.656 62.300 0.313 0.000 0.889 13 V CB 3.895 35.805 31.823 0.146 0.000 0.988 13 V HN 0.693 9.084 8.190 0.334 0.000 0.440 14 L N 8.190 129.489 121.223 0.127 0.000 2.534 14 L HA -0.170 3.619 4.340 -0.917 0.000 0.271 14 L C -0.914 175.867 176.870 -0.149 0.000 1.178 14 L CA 1.456 56.081 54.840 -0.357 0.000 0.907 14 L CB -0.379 41.442 42.059 -0.396 0.000 1.164 14 L HN 0.058 8.388 8.230 0.168 0.000 0.482 15 E N 6.237 126.350 120.200 -0.145 0.000 2.207 15 E HA 0.124 4.461 4.350 -0.022 0.000 0.197 15 E C -0.584 175.976 176.600 -0.068 0.000 0.914 15 E CA 0.634 57.007 56.400 -0.046 0.000 0.914 15 E CB 3.343 33.057 29.700 0.023 0.000 0.893 15 E HN 0.457 8.672 8.360 -0.241 0.000 0.479 16 S N -3.050 112.591 115.700 -0.099 0.000 2.668 16 S HA 0.347 4.777 4.470 -0.067 0.000 0.277 16 S C -0.787 173.750 174.600 -0.104 0.000 1.170 16 S CA -0.940 57.215 58.200 -0.076 0.000 0.994 16 S CB 2.481 65.661 63.200 -0.033 0.000 1.051 16 S HN -0.080 8.153 8.310 -0.129 0.000 0.484 17 V N 4.551 124.409 119.914 -0.093 0.000 3.287 17 V HA -0.268 3.796 4.120 -0.092 0.000 0.306 17 V C 0.501 176.571 176.094 -0.040 0.000 1.103 17 V CA -0.079 62.177 62.300 -0.073 0.000 1.159 17 V CB -0.060 31.729 31.823 -0.057 0.000 1.036 17 V HN 0.328 8.473 8.190 -0.074 0.000 0.487 18 N N 3.514 122.198 118.700 -0.026 0.000 2.096 18 N HA -0.375 4.359 4.740 -0.009 0.000 0.195 18 N C 1.137 176.639 175.510 -0.014 0.000 1.017 18 N CA 2.539 55.581 53.050 -0.014 0.000 0.870 18 N CB 0.239 38.721 38.487 -0.008 0.000 1.024 18 N HN 0.020 8.384 8.380 -0.026 0.000 0.434 19 G N -3.674 105.116 108.800 -0.017 0.000 2.545 19 G HA2 -0.018 3.936 3.960 -0.011 0.000 0.212 19 G HA3 -0.018 3.934 3.960 -0.014 0.000 0.212 19 G C -0.697 174.194 174.900 -0.015 0.000 1.144 19 G CA 0.184 45.275 45.100 -0.014 0.000 0.813 19 G HN 0.336 8.608 8.290 -0.020 0.005 0.531 20 K N -1.995 118.393 120.400 -0.020 0.000 2.615 20 K HA 0.241 4.553 4.320 -0.015 0.000 0.291 20 K C -2.618 173.966 176.600 -0.026 0.000 1.017 20 K CA -2.478 53.798 56.287 -0.019 0.000 0.882 20 K CB 2.247 34.737 32.500 -0.016 0.000 1.522 20 K HN -0.570 7.665 8.250 -0.026 0.000 0.412 21 P HA 0.098 4.622 4.420 -0.036 -0.126 0.280 21 P C -1.071 176.210 177.300 -0.031 0.000 1.278 21 P CA -0.267 62.817 63.100 -0.028 0.000 0.787 21 P CB 0.534 32.223 31.700 -0.017 0.000 1.163 22 V N -1.553 118.342 119.914 -0.033 0.000 2.876 22 V HA 0.284 4.391 4.120 -0.022 0.000 0.312 22 V C -0.490 175.594 176.094 -0.016 0.000 1.085 22 V CA -0.767 61.517 62.300 -0.027 0.000 0.945 22 V CB 3.058 34.858 31.823 -0.038 0.000 1.017 22 V HN -0.098 8.072 8.190 -0.033 0.000 0.428 23 T N 2.758 117.307 114.554 -0.009 0.000 3.050 23 T HA 0.341 4.689 4.350 -0.003 0.000 0.310 23 T C -0.316 174.383 174.700 -0.001 0.000 0.978 23 T CA -0.296 61.802 62.100 -0.004 0.000 1.013 23 T CB 0.856 69.722 68.868 -0.003 0.000 1.000 23 T HN 0.385 8.620 8.240 -0.009 0.000 0.447 24 S N 5.894 121.595 115.700 0.002 0.000 2.617 24 S HA 0.239 4.711 4.470 0.004 0.000 0.237 24 S C -0.712 173.891 174.600 0.005 0.000 1.142 24 S CA -0.484 57.719 58.200 0.004 0.000 1.167 24 S CB 0.817 64.022 63.200 0.008 0.000 1.068 24 S HN -0.056 8.255 8.310 0.003 0.000 0.470 25 D N 1.020 121.422 120.400 0.004 0.000 4.473 25 D HA -0.382 4.259 4.640 0.002 0.000 0.201 25 D C 0.235 176.537 176.300 0.004 0.000 0.853 25 D CA 3.166 57.168 54.000 0.003 0.000 1.930 25 D CB -0.357 40.444 40.800 0.003 0.000 1.102 25 D HN 0.142 8.514 8.370 0.003 0.000 0.417 26 K N -1.412 118.991 120.400 0.004 0.000 2.582 26 K HA 0.250 4.573 4.320 0.005 0.000 0.204 26 K C -1.056 175.547 176.600 0.005 0.000 1.221 26 K CA -0.169 56.121 56.287 0.004 0.000 1.048 26 K CB 2.026 34.528 32.500 0.003 0.000 1.011 26 K HN 0.003 8.224 8.250 0.004 0.031 0.597 27 N N 0.519 119.223 118.700 0.007 0.000 2.918 27 N HA 0.454 5.198 4.740 0.006 0.000 0.270 27 N C -2.600 172.919 175.510 0.014 0.000 1.536 27 N CA -1.389 51.666 53.050 0.008 0.000 0.877 27 N CB 0.437 38.927 38.487 0.005 0.000 1.190 27 N HN -0.085 8.194 8.380 0.007 0.105 0.492 28 P HA 0.186 4.617 4.420 0.019 0.000 0.274 28 P C -1.403 175.921 177.300 0.040 0.000 1.246 28 P CA -1.843 61.272 63.100 0.025 0.000 0.795 28 P CB -0.131 31.586 31.700 0.027 0.000 1.006 29 P HA 0.095 4.754 4.420 0.096 -0.182 0.235 29 P C -0.397 176.990 177.300 0.145 0.000 1.720 29 P CA -0.525 62.632 63.100 0.095 0.000 1.003 29 P CB -1.517 30.236 31.700 0.089 0.000 1.968 30 E N 0.344 120.616 120.200 0.121 0.000 2.397 30 E HA -0.014 4.559 4.350 0.263 -0.065 0.254 30 E C -1.652 175.024 176.600 0.126 0.000 1.231 30 E CA -0.339 56.157 56.400 0.160 0.000 0.954 30 E CB 1.439 31.193 29.700 0.089 0.000 1.024 30 E HN 0.077 8.425 8.360 0.073 0.056 0.481 31 I N -2.030 118.592 120.570 0.087 0.000 2.802 31 I HA 0.462 4.584 4.170 -0.240 -0.096 0.298 31 I C -2.740 173.228 176.117 -0.248 0.000 1.176 31 I CA -1.239 59.973 61.300 -0.146 0.000 1.025 31 I CB 4.166 42.082 38.000 -0.141 0.000 1.243 31 I HN 0.600 8.901 8.210 0.153 0.000 0.424 32 S N 3.803 119.220 115.700 -0.471 0.000 2.632 32 S HA 0.465 4.811 4.470 -0.207 0.000 0.289 32 S C -2.028 172.133 174.600 -0.732 0.000 1.115 32 S CA -1.585 56.377 58.200 -0.396 0.000 0.889 32 S CB 2.457 65.550 63.200 -0.179 0.000 1.116 32 S HN 0.642 8.612 8.310 -0.568 0.000 0.486 33 F N -2.104 117.834 119.950 -0.020 0.000 2.640 33 F HA 1.036 5.702 4.527 -0.052 -0.170 0.324 33 F C -0.304 175.435 175.800 -0.101 0.000 1.077 33 F CA -1.841 56.130 58.000 -0.048 0.000 0.965 33 F CB 4.994 43.981 39.000 -0.022 0.000 1.351 33 F HN 0.241 8.559 8.300 0.029 0.000 0.487 34 G N -1.651 107.201 108.800 0.086 0.000 2.554 34 G HA2 0.108 4.199 3.960 -0.208 0.000 0.306 34 G HA3 0.108 4.023 3.960 -0.075 0.000 0.306 34 G C -1.946 172.921 174.900 -0.056 0.000 1.320 34 G CA -0.378 44.678 45.100 -0.074 0.000 0.800 34 G HN 0.077 8.466 8.290 0.165 0.000 0.481 35 E N 0.869 121.023 120.200 -0.077 0.000 2.565 35 E HA -0.356 3.975 4.350 -0.031 0.000 0.268 35 E C 1.411 178.010 176.600 -0.002 0.000 1.000 35 E CA 1.967 58.350 56.400 -0.028 0.000 0.964 35 E CB 0.292 29.991 29.700 -0.001 0.000 0.955 35 E HN 0.183 8.474 8.360 -0.116 0.000 0.459 36 K N -0.051 120.353 120.400 0.006 0.000 3.341 36 K HA -0.397 3.929 4.320 0.010 0.000 0.305 36 K C -0.471 176.138 176.600 0.015 0.000 1.270 36 K CA 1.086 57.380 56.287 0.011 0.000 0.897 36 K CB -1.763 30.745 32.500 0.013 0.000 1.264 36 K HN 0.695 8.950 8.250 0.008 0.000 0.468 37 M N -6.941 112.667 119.600 0.012 0.000 2.762 37 M HA -0.562 3.973 4.480 0.014 -0.046 0.190 37 M C -0.724 175.634 176.300 0.097 0.000 0.586 37 M CA 0.808 56.122 55.300 0.024 0.000 0.620 37 M CB -2.593 29.997 32.600 -0.017 0.000 2.269 37 M HN -0.143 8.290 8.290 0.001 -0.142 0.563 38 M N -1.695 117.956 119.600 0.085 0.000 2.219 38 M HA -0.218 4.391 4.480 0.089 -0.076 0.307 38 M C -0.449 175.940 176.300 0.149 0.000 1.116 38 M CA 2.228 57.582 55.300 0.091 0.000 1.181 38 M CB 1.366 33.987 32.600 0.036 0.000 1.410 38 M HN -0.952 7.333 8.290 0.050 0.035 0.454 39 I N -1.195 119.421 120.570 0.078 0.000 2.582 39 I HA 0.481 4.713 4.170 -0.142 -0.147 0.292 39 I C -1.224 174.789 176.117 -0.174 0.000 1.066 39 I CA -1.145 60.135 61.300 -0.034 0.000 1.053 39 I CB 3.300 41.367 38.000 0.112 0.000 1.241 39 I HN 0.260 8.506 8.210 0.060 0.000 0.421 40 S N 4.644 120.128 115.700 -0.360 0.000 2.571 40 S HA 0.559 4.895 4.470 -0.418 -0.117 0.284 40 S C -1.288 172.897 174.600 -0.691 0.000 1.128 40 S CA -0.684 57.255 58.200 -0.435 0.000 0.970 40 S CB 3.018 66.049 63.200 -0.281 0.000 1.039 40 S HN 0.499 8.515 8.310 -0.490 0.000 0.485 41 G N 1.270 109.392 108.800 -1.130 0.000 2.649 41 G HA2 0.761 4.348 3.960 -0.622 0.000 0.290 41 G HA3 0.761 3.641 3.960 -1.801 0.000 0.290 41 G C -2.802 171.508 174.900 -0.983 0.000 1.426 41 G CA -0.470 43.875 45.100 -1.258 0.000 0.794 41 G HN 0.255 7.850 8.290 -1.158 0.000 0.483 42 S N -1.276 114.286 115.700 -0.230 0.000 2.440 42 S HA 0.474 4.979 4.470 0.058 0.000 0.142 42 S C -0.448 174.278 174.600 0.210 0.000 1.578 42 S CA -0.781 57.439 58.200 0.033 0.000 1.260 42 S CB 1.092 64.266 63.200 -0.043 0.000 1.407 42 S HN -0.260 8.008 8.310 -0.070 0.000 0.392 43 M N 2.574 122.401 119.600 0.378 0.000 2.064 43 M HA -0.181 4.416 4.480 0.195 0.000 0.260 43 M C 0.245 176.617 176.300 0.121 0.000 1.073 43 M CA 3.028 58.459 55.300 0.219 0.000 1.124 43 M CB -0.309 32.379 32.600 0.146 0.000 1.326 43 M HN 0.596 9.259 8.290 0.621 0.000 0.410 44 c N -7.113 111.555 118.600 0.113 0.000 3.284 44 c HA 0.154 4.760 4.570 0.060 0.000 0.460 44 c C 0.163 174.297 174.090 0.073 0.000 1.398 44 c CA -0.591 55.780 56.329 0.071 0.000 2.314 44 c CB 1.730 44.267 42.510 0.045 0.000 2.865 44 c HN -0.326 8.389 8.230 0.142 -0.400 0.490 45 N N 1.700 120.450 118.700 0.083 0.000 2.575 45 N HA -0.098 4.673 4.740 0.051 0.000 0.192 45 N C -0.458 175.107 175.510 0.091 0.000 1.200 45 N CA 1.523 54.617 53.050 0.072 0.000 0.897 45 N CB 0.287 38.812 38.487 0.062 0.000 0.990 45 N HN 0.234 9.264 8.380 0.085 -0.599 0.449 46 R N -5.458 115.112 120.500 0.117 0.000 1.466 46 R HA -0.407 4.099 4.340 0.070 -0.124 0.485 46 R C -1.363 175.073 176.300 0.227 0.000 1.341 46 R CA 1.742 57.903 56.100 0.101 0.000 1.448 46 R CB -0.422 29.887 30.300 0.015 0.000 3.640 46 R HN -0.245 7.968 8.270 0.123 0.131 0.528 47 F N -3.099 116.845 119.950 -0.010 0.000 2.715 47 F HA 1.134 5.885 4.527 -0.007 -0.229 0.318 47 F C -1.613 174.173 175.800 -0.024 0.000 1.141 47 F CA -2.073 55.920 58.000 -0.011 0.000 0.950 47 F CB 3.894 42.892 39.000 -0.004 0.000 1.374 47 F HN 0.688 8.747 8.300 -0.249 0.091 0.477 48 S N -2.821 112.943 115.700 0.108 0.000 2.587 48 S HA 0.500 5.030 4.470 -0.128 -0.137 0.269 48 S C -1.370 173.302 174.600 0.120 0.000 1.154 48 S CA -0.966 57.235 58.200 0.001 0.000 0.824 48 S CB 3.197 66.371 63.200 -0.043 0.000 1.118 48 S HN 0.014 8.490 8.310 0.278 0.000 0.462 49 G N -2.253 106.598 108.800 0.086 0.000 2.338 49 G HA2 0.107 4.141 3.960 0.063 0.000 0.295 49 G HA3 0.107 4.193 3.960 0.111 -0.059 0.295 49 G C -2.948 171.997 174.900 0.075 0.000 1.461 49 G CA 0.697 45.848 45.100 0.086 0.000 0.817 49 G HN 0.092 8.407 8.290 0.042 0.000 0.556 50 E N 0.873 121.109 120.200 0.060 0.000 1.865 50 E HA 0.041 4.423 4.350 0.052 0.000 0.269 50 E C -0.055 176.583 176.600 0.062 0.000 1.177 50 E CA -0.535 55.896 56.400 0.052 0.000 0.932 50 E CB 0.655 30.375 29.700 0.035 0.000 1.066 50 E HN -0.218 8.173 8.360 0.053 0.000 0.405 51 G N 2.818 111.670 108.800 0.087 0.000 2.684 51 G HA2 -0.147 4.045 3.960 0.080 0.000 0.255 51 G HA3 -0.147 4.016 3.960 0.125 -0.128 0.255 51 G C -1.838 173.083 174.900 0.036 0.000 1.219 51 G CA -0.176 44.975 45.100 0.084 0.000 0.901 51 G HN -0.357 7.994 8.290 0.101 0.000 0.548 52 K N -1.955 118.449 120.400 0.006 0.000 2.551 52 K HA 0.054 4.367 4.320 -0.013 0.000 0.269 52 K C -2.421 174.150 176.600 -0.049 0.000 0.949 52 K CA -0.870 55.408 56.287 -0.016 0.000 0.849 52 K CB 2.720 35.216 32.500 -0.007 0.000 1.411 52 K HN -0.129 8.122 8.250 0.002 0.000 0.432 53 L N 3.625 124.816 121.223 -0.053 0.000 2.528 53 L HA 0.513 4.810 4.340 -0.072 0.000 0.267 53 L C -1.511 175.332 176.870 -0.045 0.000 0.961 53 L CA 0.578 55.377 54.840 -0.069 0.000 0.866 53 L CB 0.991 42.987 42.059 -0.105 0.000 1.248 53 L HN 0.286 8.494 8.230 -0.038 0.000 0.404 54 S N 5.162 120.839 115.700 -0.039 0.000 2.658 54 S HA 0.141 4.595 4.470 -0.025 0.000 0.277 54 S C -0.024 174.560 174.600 -0.027 0.000 1.078 54 S CA 1.290 59.474 58.200 -0.027 0.000 1.124 54 S CB 0.885 64.073 63.200 -0.020 0.000 1.016 54 S HN 0.497 8.782 8.310 -0.043 0.000 0.543 55 N N -1.309 117.372 118.700 -0.031 0.000 2.008 55 N HA 0.134 4.859 4.740 -0.025 0.000 0.228 55 N C -0.646 174.843 175.510 -0.035 0.000 1.375 55 N CA 0.160 53.193 53.050 -0.028 0.000 0.856 55 N CB 1.601 40.075 38.487 -0.022 0.000 1.096 55 N HN 0.046 8.405 8.380 -0.036 0.000 0.489 56 G N -1.697 107.075 108.800 -0.047 0.000 2.234 56 G HA2 -0.146 3.771 3.960 -0.071 0.000 0.153 56 G HA3 -0.146 3.785 3.960 -0.047 0.000 0.153 56 G C -2.698 172.167 174.900 -0.058 0.000 1.013 56 G CA -0.320 44.746 45.100 -0.056 0.000 0.712 56 G HN -0.412 7.848 8.290 -0.051 0.000 0.491 57 E N 1.167 121.336 120.200 -0.050 0.000 2.114 57 E HA 0.532 5.002 4.350 -0.039 -0.143 0.266 57 E C -1.616 174.957 176.600 -0.044 0.000 0.896 57 E CA -1.837 54.539 56.400 -0.040 0.000 0.750 57 E CB 1.813 31.496 29.700 -0.028 0.000 1.121 57 E HN -0.398 7.934 8.360 -0.047 0.000 0.413 58 L N 10.849 132.046 121.223 -0.044 0.000 2.302 58 L HA 0.345 4.840 4.340 -0.038 -0.178 0.285 58 L C -1.373 175.496 176.870 -0.002 0.000 1.090 58 L CA -1.560 53.262 54.840 -0.031 0.000 0.866 58 L CB 0.883 42.919 42.059 -0.039 0.000 1.244 58 L HN 0.801 8.905 8.230 -0.045 0.100 0.435 59 T N 4.198 118.753 114.554 0.003 0.000 2.837 59 T HA 0.365 4.893 4.350 0.011 -0.171 0.285 59 T C -0.840 173.878 174.700 0.030 0.000 0.984 59 T CA -2.267 59.840 62.100 0.012 0.000 1.049 59 T CB 1.426 70.297 68.868 0.004 0.000 0.947 59 T HN -0.384 7.854 8.240 -0.005 0.000 0.472 60 A N 4.400 127.243 122.820 0.038 0.000 2.316 60 A HA 0.143 4.686 4.320 0.065 -0.184 0.311 60 A C -0.402 177.204 177.584 0.036 0.000 1.339 60 A CA -1.751 50.318 52.037 0.053 0.000 0.960 60 A CB 0.587 19.629 19.000 0.070 0.000 1.152 60 A HN 0.895 8.957 8.150 0.028 0.105 0.547 61 K N 7.950 128.369 120.400 0.033 0.000 2.243 61 K HA -0.222 4.110 4.320 0.020 0.000 0.232 61 K C -0.534 176.083 176.600 0.028 0.000 1.237 61 K CA -0.541 55.761 56.287 0.025 0.000 1.161 61 K CB -1.048 31.464 32.500 0.020 0.000 1.505 61 K HN 0.493 8.667 8.250 0.037 0.098 0.271 62 G N 4.038 112.855 108.800 0.030 0.000 3.238 62 G HA2 -0.298 3.678 3.960 0.027 0.000 0.684 62 G HA3 -0.298 3.679 3.960 0.029 0.000 0.684 62 G C -2.357 172.571 174.900 0.047 0.000 1.156 62 G CA -0.505 44.614 45.100 0.032 0.000 1.048 62 G HN -0.125 8.127 8.290 0.028 0.055 0.462 63 L N 2.419 123.672 121.223 0.050 0.000 2.416 63 L HA 0.862 5.461 4.340 0.101 -0.198 0.262 63 L C -0.267 176.642 176.870 0.065 0.000 1.093 63 L CA -0.765 54.119 54.840 0.073 0.000 0.801 63 L CB 2.645 44.740 42.059 0.059 0.000 1.191 63 L HN -0.056 8.196 8.230 0.037 0.000 0.459 64 A N 2.713 125.584 122.820 0.086 0.000 2.547 64 A HA 0.403 4.755 4.320 0.053 0.000 0.297 64 A C -2.754 174.886 177.584 0.092 0.000 1.056 64 A CA 0.038 52.115 52.037 0.067 0.000 0.688 64 A CB 2.767 21.794 19.000 0.045 0.000 1.282 64 A HN 0.181 8.406 8.150 0.125 0.000 0.400 65 M N -0.387 119.258 119.600 0.074 0.000 2.683 65 M HA 0.667 5.356 4.480 0.107 -0.145 0.274 65 M C -0.618 175.713 176.300 0.052 0.000 1.272 65 M CA -0.796 54.555 55.300 0.084 0.000 0.833 65 M CB 5.148 37.800 32.600 0.088 0.000 1.708 65 M HN 0.141 8.463 8.290 0.054 0.000 0.463 66 T N -0.646 113.938 114.554 0.049 0.000 2.876 66 T HA 0.332 4.698 4.350 0.026 0.000 0.277 66 T C -0.542 174.176 174.700 0.029 0.000 0.997 66 T CA -1.676 60.443 62.100 0.032 0.000 0.966 66 T CB 1.479 70.362 68.868 0.026 0.000 1.312 66 T HN 0.613 8.891 8.240 0.063 0.000 0.598 67 R N 0.532 121.045 120.500 0.021 0.000 2.587 67 R HA 0.263 4.782 4.340 0.020 -0.167 0.283 67 R C -1.063 175.247 176.300 0.016 0.000 1.472 67 R CA -0.714 55.397 56.100 0.018 0.000 1.578 67 R CB 0.400 30.708 30.300 0.014 0.000 1.130 67 R HN 0.415 8.696 8.270 0.018 0.000 0.602 68 M N 2.102 121.714 119.600 0.020 0.000 2.679 68 M HA 0.098 4.586 4.480 0.014 0.000 0.287 68 M C -1.654 174.656 176.300 0.016 0.000 1.202 68 M CA -0.877 54.434 55.300 0.017 0.000 0.911 68 M CB 2.467 35.079 32.600 0.020 0.000 1.556 68 M HN 0.315 8.975 8.290 0.025 -0.356 0.511 69 M N -1.656 117.953 119.600 0.014 0.000 2.704 69 M HA 0.200 4.688 4.480 0.014 0.000 0.284 69 M C -0.814 175.494 176.300 0.013 0.000 1.275 69 M CA -0.041 55.266 55.300 0.013 0.000 0.811 69 M CB 3.594 36.199 32.600 0.009 0.000 1.741 69 M HN -0.350 7.948 8.290 0.013 0.000 0.458 70 c N 1.079 119.686 118.600 0.012 0.000 3.865 70 c HA 0.166 4.742 4.570 0.011 0.000 0.297 70 c C 0.067 174.161 174.090 0.008 0.000 1.758 70 c CA 0.372 56.708 56.329 0.011 0.000 1.778 70 c CB -1.216 41.303 42.510 0.015 0.000 3.158 70 c HN 0.663 8.899 8.230 0.010 0.000 0.598 71 A N -0.253 122.571 122.820 0.006 0.000 3.420 71 A HA -0.414 3.908 4.320 0.004 0.000 0.269 71 A C -1.419 176.167 177.584 0.004 0.000 1.122 71 A CA 1.638 53.678 52.037 0.005 0.000 1.023 71 A CB -1.638 17.364 19.000 0.004 0.000 1.099 71 A HN 0.113 8.267 8.150 0.007 0.000 0.860 72 N N -2.972 115.730 118.700 0.004 0.000 2.328 72 N HA 0.314 5.055 4.740 0.002 0.000 0.299 72 N C -1.217 174.295 175.510 0.003 0.000 1.179 72 N CA -2.750 50.302 53.050 0.003 0.000 0.793 72 N CB 1.088 39.576 38.487 0.002 0.000 1.366 72 N HN -0.299 7.972 8.380 0.006 0.113 0.493 73 P HA -0.005 4.416 4.420 0.002 0.000 0.217 73 P C 1.225 178.525 177.300 -0.000 0.000 1.154 73 P CA 1.789 64.889 63.100 0.000 0.000 0.841 73 P CB 0.712 32.411 31.700 -0.001 0.000 0.790 74 Q N -0.690 119.109 119.800 -0.002 0.000 1.998 74 Q HA -0.340 3.996 4.340 -0.007 0.000 0.209 74 Q C 2.381 178.380 176.000 -0.002 0.000 1.002 74 Q CA 3.536 59.336 55.803 -0.005 0.000 0.858 74 Q CB -0.301 28.432 28.738 -0.007 0.000 0.932 74 Q HN 0.025 8.301 8.270 -0.002 -0.007 0.416 75 L N -4.199 117.026 121.223 0.003 0.000 2.042 75 L HA -0.331 4.017 4.340 0.014 0.000 0.210 75 L C 2.070 178.950 176.870 0.017 0.000 1.076 75 L CA 2.977 57.825 54.840 0.013 0.000 0.749 75 L CB -0.571 41.498 42.059 0.018 0.000 0.893 75 L HN 0.314 8.956 8.230 0.003 -0.410 0.432 76 N N -3.238 115.469 118.700 0.012 0.000 2.457 76 N HA -0.176 4.576 4.740 0.019 0.000 0.180 76 N C 0.950 176.462 175.510 0.005 0.000 1.050 76 N CA 1.892 54.950 53.050 0.012 0.000 0.906 76 N CB -0.026 38.467 38.487 0.009 0.000 0.968 76 N HN -0.559 7.704 8.380 0.008 0.123 0.445 77 E N -1.260 118.939 120.200 -0.001 0.000 2.216 77 E HA -0.025 4.320 4.350 -0.008 0.000 0.192 77 E C 2.216 178.806 176.600 -0.016 0.000 0.973 77 E CA 1.625 58.020 56.400 -0.008 0.000 0.851 77 E CB 0.796 30.491 29.700 -0.009 0.000 0.804 77 E HN -0.450 7.788 8.360 -0.000 0.122 0.477 78 L N 0.444 121.659 121.223 -0.013 0.000 2.191 78 L HA -0.206 4.118 4.340 -0.028 0.000 0.212 78 L C 1.773 178.616 176.870 -0.045 0.000 1.103 78 L CA 2.376 57.202 54.840 -0.022 0.000 0.769 78 L CB -0.657 41.397 42.059 -0.008 0.000 0.908 78 L HN 0.198 8.424 8.230 -0.006 0.000 0.438 79 D N -0.377 120.002 120.400 -0.034 0.000 2.123 79 D HA -0.374 4.199 4.640 -0.113 0.000 0.196 79 D C 2.397 178.637 176.300 -0.100 0.000 0.992 79 D CA 3.853 57.814 54.000 -0.066 0.000 0.833 79 D CB -0.604 40.192 40.800 -0.007 0.000 0.954 79 D HN -0.450 7.885 8.370 -0.009 0.030 0.455 80 N N -1.025 117.638 118.700 -0.061 0.000 2.270 80 N HA -0.152 4.551 4.740 -0.062 0.000 0.181 80 N C 1.971 177.439 175.510 -0.069 0.000 1.016 80 N CA 2.684 55.699 53.050 -0.057 0.000 0.870 80 N CB 0.017 38.484 38.487 -0.033 0.000 0.979 80 N HN -0.168 8.055 8.380 -0.041 0.132 0.431 81 T N 3.662 118.176 114.554 -0.067 0.000 2.652 81 T HA -0.408 3.914 4.350 -0.047 0.000 0.267 81 T C 1.693 176.335 174.700 -0.097 0.000 1.039 81 T CA 5.014 67.076 62.100 -0.063 0.000 1.153 81 T CB -0.234 68.607 68.868 -0.045 0.000 0.863 81 T HN -0.700 7.421 8.240 -0.059 0.084 0.428 82 I N 1.013 121.482 120.570 -0.168 0.000 2.315 82 I HA -0.414 3.658 4.170 -0.163 0.000 0.248 82 I C 0.768 176.729 176.117 -0.260 0.000 1.117 82 I CA 2.318 63.456 61.300 -0.270 0.000 1.404 82 I CB -0.239 37.428 38.000 -0.556 0.000 1.071 82 I HN -0.433 7.675 8.210 -0.170 0.000 0.419 83 S N 0.450 116.014 115.700 -0.227 0.000 2.353 83 S HA -0.435 3.943 4.470 -0.153 0.000 0.222 83 S C 2.216 176.765 174.600 -0.084 0.000 1.035 83 S CA 4.370 62.485 58.200 -0.141 0.000 1.025 83 S CB -0.399 62.743 63.200 -0.096 0.000 0.902 83 S HN -0.145 8.025 8.310 -0.221 0.008 0.440 84 E N 1.120 121.278 120.200 -0.069 0.000 2.038 84 E HA -0.379 3.950 4.350 -0.034 0.000 0.195 84 E C 2.391 178.968 176.600 -0.040 0.000 1.000 84 E CA 3.150 59.524 56.400 -0.044 0.000 0.803 84 E CB -0.103 29.575 29.700 -0.038 0.000 0.750 84 E HN -0.350 7.964 8.360 -0.077 0.000 0.448 85 M N -0.852 118.720 119.600 -0.047 0.000 2.117 85 M HA -0.327 4.316 4.480 -0.021 -0.176 0.262 85 M C 2.719 179.003 176.300 -0.025 0.000 1.065 85 M CA 4.212 59.494 55.300 -0.031 0.000 1.114 85 M CB 0.303 32.888 32.600 -0.025 0.000 1.361 85 M HN 0.087 8.339 8.290 -0.063 0.000 0.408 86 L N -3.877 117.324 121.223 -0.036 0.000 2.313 86 L HA 0.015 4.526 4.340 0.001 -0.170 0.214 86 L C 2.053 178.919 176.870 -0.007 0.000 1.119 86 L CA 2.299 57.131 54.840 -0.013 0.000 0.809 86 L CB -1.182 40.867 42.059 -0.015 0.000 0.933 86 L HN 0.226 8.417 8.230 -0.065 0.000 0.449 87 K N 0.614 121.005 120.400 -0.015 0.000 2.007 87 K HA -0.206 4.113 4.320 -0.002 0.000 0.206 87 K C 2.079 178.674 176.600 -0.007 0.000 1.047 87 K CA 2.976 59.258 56.287 -0.009 0.000 0.937 87 K CB 0.247 32.740 32.500 -0.013 0.000 0.718 87 K HN -0.376 7.707 8.250 -0.027 0.151 0.438 88 E N -2.929 117.265 120.200 -0.011 0.000 2.152 88 E HA -0.133 4.212 4.350 -0.008 0.000 0.192 88 E C 0.991 177.586 176.600 -0.009 0.000 0.983 88 E CA 0.477 56.871 56.400 -0.009 0.000 0.818 88 E CB 0.808 30.502 29.700 -0.011 0.000 0.758 88 E HN -0.229 8.122 8.360 -0.015 0.000 0.467 89 G N 0.257 109.052 108.800 -0.009 0.000 2.491 89 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.508 89 G HA3 -0.233 3.721 3.960 -0.011 0.000 0.508 89 G C -1.192 173.700 174.900 -0.013 0.000 1.143 89 G CA -0.407 44.687 45.100 -0.010 0.000 1.277 89 G HN -0.354 7.930 8.290 -0.010 0.000 0.599 90 A N 3.288 126.101 122.820 -0.012 0.000 2.484 90 A HA -0.077 4.237 4.320 -0.010 0.000 0.268 90 A C -0.480 177.090 177.584 -0.023 0.000 1.114 90 A CA -0.345 51.685 52.037 -0.013 0.000 0.780 90 A CB 0.961 19.957 19.000 -0.006 0.000 1.061 90 A HN -0.206 7.938 8.150 -0.009 0.000 0.505 91 Q N 5.308 125.096 119.800 -0.020 0.000 2.296 91 Q HA 0.104 4.559 4.340 -0.033 -0.135 0.263 91 Q C -0.611 175.367 176.000 -0.036 0.000 1.026 91 Q CA -0.863 54.923 55.803 -0.027 0.000 0.912 91 Q CB -0.183 28.544 28.738 -0.019 0.000 1.198 91 Q HN 0.348 8.610 8.270 -0.013 0.000 0.407 92 V N 7.221 127.099 119.914 -0.059 0.000 2.318 92 V HA 0.086 4.282 4.120 -0.084 -0.127 0.271 92 V C -0.875 175.168 176.094 -0.084 0.000 1.030 92 V CA -0.660 61.586 62.300 -0.091 0.000 0.844 92 V CB 0.834 32.572 31.823 -0.141 0.000 1.015 92 V HN 0.864 9.017 8.190 -0.061 0.000 0.460 93 D N 10.477 130.837 120.400 -0.066 0.000 2.772 93 D HA 0.185 4.795 4.640 -0.050 0.000 0.273 93 D C -2.090 174.174 176.300 -0.059 0.000 1.233 93 D CA -1.843 52.127 54.000 -0.049 0.000 0.984 93 D CB -0.251 40.536 40.800 -0.022 0.000 1.000 93 D HN 0.740 8.976 8.370 -0.057 0.100 0.514 94 L N 3.539 124.701 121.223 -0.101 0.000 2.407 94 L HA 0.202 4.652 4.340 -0.093 -0.166 0.282 94 L C -0.736 176.115 176.870 -0.032 0.000 1.110 94 L CA 0.313 55.091 54.840 -0.103 0.000 0.863 94 L CB -0.804 41.131 42.059 -0.206 0.000 1.207 94 L HN -0.304 7.817 8.230 -0.110 0.043 0.454 95 T N 6.155 120.714 114.554 0.008 0.000 2.914 95 T HA 0.078 4.432 4.350 0.007 0.000 0.313 95 T C 0.878 175.602 174.700 0.039 0.000 1.137 95 T CA -0.803 61.309 62.100 0.021 0.000 0.946 95 T CB 2.418 71.301 68.868 0.025 0.000 1.558 95 T HN 0.201 8.455 8.240 0.023 0.000 0.565 96 A N -0.323 122.516 122.820 0.033 0.000 1.940 96 A HA -0.169 4.160 4.320 0.016 0.000 0.221 96 A C -0.278 177.330 177.584 0.041 0.000 1.190 96 A CA 2.776 54.830 52.037 0.027 0.000 0.647 96 A CB -0.324 18.688 19.000 0.020 0.000 0.821 96 A HN 0.396 8.562 8.150 0.025 0.000 0.457 97 N N -9.427 109.319 118.700 0.076 0.000 2.002 97 N HA -0.012 4.790 4.740 0.104 0.000 0.222 97 N C -2.477 173.143 175.510 0.183 0.000 1.396 97 N CA -0.152 52.955 53.050 0.096 0.000 0.725 97 N CB 0.497 39.001 38.487 0.029 0.000 1.183 97 N HN -0.153 8.262 8.380 0.076 0.010 0.540 98 Q N 0.179 120.102 119.800 0.205 0.000 2.337 98 Q HA 0.418 5.064 4.340 0.314 -0.118 0.270 98 Q C -2.461 173.658 176.000 0.198 0.000 1.043 98 Q CA -1.414 54.528 55.803 0.233 0.000 0.794 98 Q CB 3.341 32.161 28.738 0.137 0.000 1.281 98 Q HN -0.508 7.857 8.270 0.158 0.000 0.446 99 L N 6.801 128.144 121.223 0.200 0.000 2.349 99 L HA 0.349 4.590 4.340 -0.164 0.000 0.275 99 L C -1.687 175.229 176.870 0.076 0.000 1.115 99 L CA -0.410 54.399 54.840 -0.052 0.000 0.820 99 L CB 1.499 43.379 42.059 -0.299 0.000 1.135 99 L HN 0.736 9.075 8.230 0.363 0.109 0.445 100 T N 6.531 121.099 114.554 0.024 0.000 2.861 100 T HA 0.619 5.196 4.350 0.118 -0.156 0.287 100 T C -1.387 173.333 174.700 0.032 0.000 1.003 100 T CA -0.728 61.409 62.100 0.061 0.000 0.977 100 T CB 2.340 71.233 68.868 0.041 0.000 0.996 100 T HN 0.231 8.325 8.240 -0.033 0.126 0.448 101 L N 4.065 125.330 121.223 0.070 0.000 2.334 101 L HA 1.051 5.616 4.340 0.008 -0.220 0.270 101 L C -1.653 175.236 176.870 0.032 0.000 1.018 101 L CA -1.998 52.867 54.840 0.042 0.000 0.811 101 L CB 3.614 45.720 42.059 0.079 0.000 1.271 101 L HN 0.968 9.267 8.230 0.115 0.000 0.443 102 A N -0.236 122.593 122.820 0.015 0.000 2.550 102 A HA 0.596 5.080 4.320 0.016 -0.155 0.282 102 A C -1.353 176.233 177.584 0.003 0.000 1.071 102 A CA -0.016 52.028 52.037 0.011 0.000 0.838 102 A CB 2.139 21.143 19.000 0.007 0.000 1.361 102 A HN 0.219 8.372 8.150 0.005 0.000 0.408 103 T N 3.549 118.105 114.554 0.003 0.000 2.762 103 T HA 0.358 4.706 4.350 -0.004 0.000 0.272 103 T C -0.178 174.520 174.700 -0.004 0.000 0.982 103 T CA -2.369 59.730 62.100 -0.002 0.000 1.013 103 T CB 2.578 71.444 68.868 -0.004 0.000 1.309 103 T HN 0.126 8.369 8.240 0.007 0.000 0.572 104 A N 0.704 123.520 122.820 -0.006 0.000 1.917 104 A HA -0.224 4.092 4.320 -0.005 0.000 0.219 104 A C 1.324 178.904 177.584 -0.007 0.000 1.182 104 A CA 2.473 54.506 52.037 -0.006 0.000 0.633 104 A CB -0.478 18.517 19.000 -0.008 0.000 0.819 104 A HN 0.363 8.508 8.150 -0.007 0.000 0.448 105 K N -2.049 118.346 120.400 -0.009 0.000 1.969 105 K HA -0.250 4.064 4.320 -0.011 0.000 0.216 105 K C 0.214 176.809 176.600 -0.007 0.000 1.048 105 K CA 1.921 58.202 56.287 -0.010 0.000 0.948 105 K CB 0.567 33.058 32.500 -0.016 0.000 0.726 105 K HN -0.453 8.055 8.250 -0.010 -0.264 0.442 106 Q N -8.450 111.348 119.800 -0.003 0.000 2.854 106 Q HA 0.251 4.591 4.340 -0.001 0.000 0.328 106 Q C -2.552 173.454 176.000 0.008 0.000 0.808 106 Q CA -0.976 54.828 55.803 0.000 0.000 0.817 106 Q CB 1.668 30.404 28.738 -0.003 0.000 1.377 106 Q HN -0.484 7.785 8.270 -0.001 0.000 0.497 107 T N -0.069 114.491 114.554 0.011 0.000 2.943 107 T HA 0.319 4.809 4.350 0.031 -0.121 0.284 107 T C -1.664 173.052 174.700 0.028 0.000 1.015 107 T CA -1.935 60.179 62.100 0.023 0.000 1.042 107 T CB 0.898 69.778 68.868 0.019 0.000 1.055 107 T HN 0.047 8.291 8.240 0.006 0.000 0.500 108 L N 2.760 124.019 121.223 0.060 0.000 2.472 108 L HA 0.410 4.738 4.340 -0.020 0.000 0.260 108 L C -1.843 175.097 176.870 0.116 0.000 0.963 108 L CA -0.900 53.973 54.840 0.055 0.000 0.829 108 L CB 4.763 46.906 42.059 0.140 0.000 1.348 108 L HN -0.211 8.066 8.230 0.078 0.000 0.408 109 T N 3.464 118.031 114.554 0.021 0.000 2.879 109 T HA 0.722 5.380 4.350 0.213 -0.180 0.290 109 T C -1.015 173.733 174.700 0.080 0.000 0.993 109 T CA -0.834 61.333 62.100 0.111 0.000 0.975 109 T CB 2.128 71.030 68.868 0.056 0.000 0.981 109 T HN 0.507 8.685 8.240 -0.104 0.000 0.439 110 Y N 4.744 125.111 120.300 0.112 0.000 2.562 110 Y HA 0.550 5.396 4.550 0.158 -0.201 0.343 110 Y C -1.312 174.757 175.900 0.281 0.000 1.025 110 Y CA -1.549 56.668 58.100 0.194 0.000 1.082 110 Y CB 3.879 42.487 38.460 0.247 0.000 1.264 110 Y HN 0.978 9.410 8.280 0.432 0.107 0.478 111 K N 0.109 120.773 120.400 0.439 0.000 2.156 111 K HA 0.422 4.909 4.320 0.279 0.000 0.254 111 K C 0.086 176.778 176.600 0.153 0.000 0.950 111 K CA -2.619 53.835 56.287 0.279 0.000 0.849 111 K CB 2.465 35.046 32.500 0.134 0.000 1.100 111 K HN 0.737 9.129 8.250 0.409 0.104 0.434 112 L N 6.990 128.154 121.223 -0.100 0.000 2.650 112 L HA 0.108 3.685 4.340 -1.272 0.000 0.239 112 L C -0.979 175.737 176.870 -0.257 0.000 1.412 112 L CA -1.117 53.382 54.840 -0.568 0.000 1.219 112 L CB -0.668 41.130 42.059 -0.435 0.000 1.534 112 L HN 0.071 8.334 8.230 0.056 0.000 0.430 113 A N 2.879 125.609 122.820 -0.150 0.000 3.051 113 A HA -0.033 4.253 4.320 -0.056 0.000 0.257 113 A C -1.146 176.389 177.584 -0.081 0.000 1.785 113 A CA -0.485 51.510 52.037 -0.071 0.000 1.420 113 A CB -1.002 17.991 19.000 -0.012 0.000 1.063 113 A HN 0.092 8.087 8.150 -0.128 0.078 0.630 114 D N 2.246 122.585 120.400 -0.101 0.000 2.324 114 D HA -0.124 4.470 4.640 -0.077 0.000 0.235 114 D C 0.147 176.436 176.300 -0.017 0.000 1.095 114 D CA -0.131 53.830 54.000 -0.065 0.000 0.871 114 D CB 0.396 41.177 40.800 -0.032 0.000 0.906 114 D HN -0.351 7.908 8.370 -0.114 0.043 0.522 115 L N -6.615 114.597 121.223 -0.018 0.000 4.429 115 L HA -0.314 4.021 4.340 -0.008 0.000 0.422 115 L C -1.116 175.753 176.870 -0.002 0.000 1.149 115 L CA 0.541 55.376 54.840 -0.007 0.000 0.972 115 L CB -1.658 40.398 42.059 -0.005 0.000 2.059 115 L HN -0.149 7.931 8.230 -0.028 0.133 0.870 116 M N 0.404 120.004 119.600 0.001 0.000 2.006 116 M HA 0.180 4.664 4.480 0.006 0.000 0.314 116 M C -1.250 175.050 176.300 0.001 0.000 0.926 116 M CA -1.222 54.082 55.300 0.007 0.000 0.906 116 M CB 0.214 32.830 32.600 0.026 0.000 1.422 116 M HN -0.457 7.758 8.290 -0.006 0.072 0.397 117 N N 0.000 118.699 118.700 -0.001 0.000 1.763 117 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 117 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 117 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 117 N HN 0.000 8.380 8.380 -0.000 0.000 0.667