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 2kkq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH EHKRAPMFIY KPQSKKVLEG DSVKLECQIS AIPPPKLFWK DATA SEQUENCE RNNEMVQFNT DRISLYQDNT GRVTLLIKDV NKKDAGWYTV SAVNEAGVTT DATA SEQUENCE CNTRLDVTAR PNQTLP 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 4.526 4.480 0.076 0.000 0.227 1 M C 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.633 32.600 0.054 0.000 1.302 2 G N 1.193 110.084 108.800 0.153 0.000 2.452 2 G HA2 -0.114 4.054 3.960 0.346 0.000 0.275 2 G HA3 -0.114 3.963 3.960 0.195 0.000 0.275 2 G C -0.998 174.041 174.900 0.231 0.000 1.131 2 G CA -0.173 45.073 45.100 0.242 0.000 1.031 2 G HN 0.159 8.532 8.290 0.138 0.000 0.511 3 H N -0.457 118.704 119.070 0.152 0.000 2.548 3 H HA 0.000 4.583 4.556 0.045 0.000 0.265 3 H C -0.102 175.288 175.328 0.103 0.000 0.969 3 H CA -0.041 56.059 56.048 0.087 0.000 1.155 3 H CB 0.605 30.406 29.762 0.065 0.000 1.394 3 H HN 0.182 8.660 8.280 0.330 0.000 0.570 4 H N -0.362 118.729 119.070 0.034 0.000 3.145 4 H HA -0.067 4.495 4.556 0.009 0.000 0.263 4 H C -0.283 175.029 175.328 -0.027 0.000 1.057 4 H CA -0.577 55.472 56.048 0.001 0.000 1.477 4 H CB -1.232 28.545 29.762 0.025 0.000 1.529 4 H HN -0.298 8.218 8.280 0.486 0.056 0.508 5 H N 7.805 126.705 119.070 -0.284 0.000 2.908 5 H HA 0.078 4.437 4.556 -0.329 0.000 0.269 5 H C -1.047 174.065 175.328 -0.360 0.000 1.303 5 H CA -1.061 54.790 56.048 -0.328 0.000 1.341 5 H CB -0.136 29.437 29.762 -0.314 0.000 1.519 5 H HN 0.295 8.528 8.280 -0.078 0.000 0.505 6 H N 7.836 126.598 119.070 -0.513 0.000 3.004 6 H HA -0.038 4.341 4.556 -0.295 0.000 0.316 6 H C -0.857 174.184 175.328 -0.479 0.000 1.014 6 H CA 0.275 56.099 56.048 -0.373 0.000 1.454 6 H CB 0.771 30.446 29.762 -0.146 0.000 1.472 6 H HN 0.039 8.155 8.280 -0.274 0.000 0.571 7 H N 6.092 124.759 119.070 -0.671 0.000 2.508 7 H HA 0.128 4.234 4.556 -0.750 0.000 0.358 7 H C -0.623 174.223 175.328 -0.802 0.000 1.212 7 H CA -0.858 54.772 56.048 -0.696 0.000 1.356 7 H CB 1.704 31.207 29.762 -0.433 0.000 1.525 7 H HN 0.211 8.069 8.280 -0.704 0.000 0.578 8 H N -1.486 117.424 119.070 -0.268 0.000 3.046 8 H HA 0.311 4.694 4.556 -0.288 0.000 0.363 8 H C -1.398 173.756 175.328 -0.290 0.000 1.203 8 H CA -0.915 54.960 56.048 -0.289 0.000 1.169 8 H CB 1.475 31.085 29.762 -0.254 0.000 1.851 8 H HN 0.072 7.859 8.280 -0.821 0.000 0.546 9 S N -0.061 115.537 115.700 -0.170 0.000 2.681 9 S HA 0.212 4.595 4.470 -0.146 0.000 0.299 9 S C 0.133 174.502 174.600 -0.385 0.000 1.113 9 S CA -0.434 57.646 58.200 -0.200 0.000 1.013 9 S CB 1.064 64.201 63.200 -0.105 0.000 1.076 9 S HN 0.219 8.458 8.310 -0.118 0.000 0.534 10 H N 1.079 120.134 119.070 -0.025 0.000 2.562 10 H HA 0.316 4.823 4.556 -0.082 0.000 0.249 10 H C -1.240 173.961 175.328 -0.212 0.000 1.195 10 H CA -0.436 55.561 56.048 -0.086 0.000 0.938 10 H CB 0.202 29.935 29.762 -0.048 0.000 1.891 10 H HN 0.269 8.556 8.280 0.013 0.000 0.595 11 E N 0.200 120.322 120.200 -0.131 0.000 2.280 11 E HA 0.090 4.288 4.350 -0.252 0.000 0.261 11 E C -0.371 176.055 176.600 -0.289 0.000 1.088 11 E CA -0.496 55.785 56.400 -0.198 0.000 0.915 11 E CB 1.318 30.985 29.700 -0.056 0.000 1.141 11 E HN -0.300 7.939 8.360 -0.100 0.061 0.433 12 H N 0.451 119.538 119.070 0.028 0.000 2.519 12 H HA 0.185 4.754 4.556 0.023 0.000 0.316 12 H C -0.660 174.675 175.328 0.011 0.000 1.065 12 H CA -0.436 55.624 56.048 0.020 0.000 1.264 12 H CB 0.682 30.455 29.762 0.017 0.000 1.413 12 H HN 0.362 8.654 8.280 0.020 0.000 0.465 13 K N 5.647 126.107 120.400 0.100 0.000 2.358 13 K HA 0.318 4.827 4.320 0.057 -0.155 0.260 13 K C -1.130 175.501 176.600 0.051 0.000 0.956 13 K CA -0.931 55.391 56.287 0.059 0.000 0.834 13 K CB 1.546 34.064 32.500 0.031 0.000 1.102 13 K HN 0.329 8.633 8.250 0.089 0.000 0.431 14 R N 4.397 124.918 120.500 0.035 0.000 2.534 14 R HA 0.243 4.595 4.340 0.021 0.000 0.301 14 R C -1.651 174.650 176.300 0.000 0.000 0.961 14 R CA -1.675 54.436 56.100 0.017 0.000 0.871 14 R CB 2.990 33.296 30.300 0.010 0.000 1.170 14 R HN 0.829 9.001 8.270 0.032 0.117 0.446 15 A N 6.670 129.488 122.820 -0.004 0.000 2.371 15 A HA 0.194 4.507 4.320 -0.011 0.000 0.257 15 A C -1.419 176.144 177.584 -0.035 0.000 1.089 15 A CA -2.129 49.901 52.037 -0.013 0.000 0.794 15 A CB -1.058 17.939 19.000 -0.005 0.000 1.029 15 A HN 0.430 8.581 8.150 0.001 0.000 0.488 16 P HA -0.092 4.409 4.420 -0.122 -0.155 0.271 16 P C -1.841 175.383 177.300 -0.126 0.000 1.218 16 P CA -0.511 62.519 63.100 -0.116 0.000 0.780 16 P CB 0.805 32.417 31.700 -0.146 0.000 0.901 17 M N 1.959 121.452 119.600 -0.177 0.000 2.277 17 M HA 0.260 4.705 4.480 -0.058 0.000 0.282 17 M C -1.804 174.396 176.300 -0.167 0.000 1.074 17 M CA -0.901 54.330 55.300 -0.116 0.000 0.954 17 M CB 2.758 35.328 32.600 -0.049 0.000 1.672 17 M HN -0.099 8.067 8.290 -0.207 0.000 0.471 18 F N 7.173 127.116 119.950 -0.012 0.000 2.434 18 F HA 0.174 4.861 4.527 0.015 -0.151 0.358 18 F C 0.611 176.388 175.800 -0.039 0.000 1.136 18 F CA 0.630 58.628 58.000 -0.004 0.000 1.157 18 F CB -0.643 38.359 39.000 0.004 0.000 1.167 18 F HN 0.555 8.967 8.300 0.187 0.000 0.539 19 I N 3.491 124.109 120.570 0.081 0.000 2.439 19 I HA -0.285 3.792 4.170 -0.155 0.000 0.251 19 I C -0.438 175.460 176.117 -0.365 0.000 1.139 19 I CA 2.610 63.823 61.300 -0.145 0.000 1.438 19 I CB 0.425 38.332 38.000 -0.155 0.000 1.085 19 I HN 0.389 8.653 8.210 0.090 0.000 0.427 20 Y N -2.130 118.247 120.300 0.130 0.000 2.442 20 Y HA 0.136 4.729 4.550 0.071 0.000 0.344 20 Y C -1.655 174.306 175.900 0.102 0.000 0.976 20 Y CA -1.521 56.636 58.100 0.096 0.000 1.040 20 Y CB 3.242 41.745 38.460 0.072 0.000 1.228 20 Y HN -0.833 7.609 8.280 0.302 0.019 0.451 21 K N 3.127 123.633 120.400 0.177 0.000 2.183 21 K HA 0.367 4.677 4.320 -0.017 0.000 0.274 21 K C -1.737 174.901 176.600 0.062 0.000 1.009 21 K CA -2.610 53.708 56.287 0.051 0.000 0.888 21 K CB -0.180 32.318 32.500 -0.004 0.000 1.078 21 K HN 0.092 8.447 8.250 0.175 0.000 0.459 22 P HA -0.001 4.451 4.420 0.054 0.000 0.271 22 P C -1.117 176.194 177.300 0.019 0.000 1.233 22 P CA -0.249 62.877 63.100 0.043 0.000 0.764 22 P CB 0.543 32.287 31.700 0.074 0.000 0.825 23 Q N 2.641 122.449 119.800 0.012 0.000 2.235 23 Q HA 0.233 4.571 4.340 -0.002 0.000 0.256 23 Q C 0.270 176.248 176.000 -0.035 0.000 0.951 23 Q CA -1.570 54.230 55.803 -0.004 0.000 0.890 23 Q CB 1.442 30.184 28.738 0.007 0.000 1.279 23 Q HN 0.067 8.346 8.270 0.016 0.000 0.444 24 S N 1.953 117.615 115.700 -0.063 0.000 2.560 24 S HA 0.039 4.602 4.470 -0.138 -0.175 0.276 24 S C 0.258 174.809 174.600 -0.083 0.000 1.350 24 S CA 0.500 58.633 58.200 -0.111 0.000 1.024 24 S CB 0.758 63.866 63.200 -0.153 0.000 0.864 24 S HN 0.204 8.483 8.310 -0.050 0.000 0.536 25 K N -1.153 119.189 120.400 -0.096 0.000 2.527 25 K HA 0.347 4.632 4.320 -0.057 0.000 0.260 25 K C -1.894 174.665 176.600 -0.069 0.000 0.937 25 K CA -1.076 55.167 56.287 -0.072 0.000 0.826 25 K CB 4.492 36.949 32.500 -0.071 0.000 1.359 25 K HN -0.046 8.130 8.250 -0.124 0.000 0.434 26 K N 2.288 122.658 120.400 -0.050 0.000 2.292 26 K HA 0.921 5.368 4.320 -0.042 -0.152 0.257 26 K C -0.977 175.605 176.600 -0.030 0.000 0.940 26 K CA -1.434 54.830 56.287 -0.039 0.000 0.811 26 K CB 2.250 34.732 32.500 -0.030 0.000 1.120 26 K HN 0.202 8.426 8.250 -0.043 0.000 0.428 27 V N -2.478 117.421 119.914 -0.025 0.000 3.156 27 V HA 0.385 4.493 4.120 -0.020 0.000 0.311 27 V C -1.958 174.129 176.094 -0.013 0.000 1.208 27 V CA -3.239 59.049 62.300 -0.020 0.000 1.063 27 V CB 3.569 35.377 31.823 -0.025 0.000 1.098 27 V HN 0.813 8.989 8.190 -0.023 0.000 0.452 28 L N -1.426 119.791 121.223 -0.011 0.000 2.352 28 L HA 0.589 5.140 4.340 -0.005 -0.214 0.269 28 L C 0.302 177.169 176.870 -0.004 0.000 1.034 28 L CA -1.754 53.083 54.840 -0.006 0.000 0.806 28 L CB 2.126 44.181 42.059 -0.006 0.000 1.244 28 L HN 0.060 8.283 8.230 -0.013 0.000 0.447 29 E N 0.437 120.636 120.200 -0.001 0.000 2.341 29 E HA -0.264 4.340 4.350 0.002 -0.252 0.256 29 E C 0.633 177.232 176.600 -0.001 0.000 1.125 29 E CA 1.027 57.428 56.400 0.001 0.000 0.939 29 E CB -0.749 28.953 29.700 0.002 0.000 0.991 29 E HN 0.218 8.578 8.360 -0.001 0.000 0.458 30 G N 5.292 114.091 108.800 -0.002 0.000 2.192 30 G HA2 -0.349 3.760 3.960 -0.002 0.000 0.193 30 G HA3 -0.349 3.610 3.960 -0.003 0.000 0.193 30 G C -0.677 174.219 174.900 -0.006 0.000 0.999 30 G CA -0.452 44.646 45.100 -0.003 0.000 0.659 30 G HN 0.551 8.840 8.290 -0.001 0.000 0.503 31 D N 0.133 120.528 120.400 -0.009 0.000 2.549 31 D HA 0.442 5.075 4.640 -0.012 0.000 0.270 31 D C -1.686 174.603 176.300 -0.018 0.000 1.181 31 D CA -0.596 53.396 54.000 -0.013 0.000 1.070 31 D CB 2.461 43.252 40.800 -0.014 0.000 1.154 31 D HN -0.173 8.193 8.370 -0.008 0.000 0.602 32 S N -2.260 113.425 115.700 -0.024 0.000 2.638 32 S HA 0.983 5.640 4.470 -0.034 -0.208 0.302 32 S C -1.051 173.522 174.600 -0.044 0.000 1.096 32 S CA -1.387 56.793 58.200 -0.033 0.000 0.953 32 S CB 3.337 66.519 63.200 -0.029 0.000 1.107 32 S HN 0.013 8.309 8.310 -0.022 0.000 0.503 33 V N -0.286 119.590 119.914 -0.064 0.000 3.049 33 V HA 0.376 4.458 4.120 -0.063 0.000 0.309 33 V C -2.452 173.582 176.094 -0.100 0.000 1.148 33 V CA -2.027 60.225 62.300 -0.080 0.000 0.990 33 V CB 4.196 35.960 31.823 -0.098 0.000 1.039 33 V HN 0.734 8.882 8.190 -0.070 0.000 0.430 34 K N 6.021 126.366 120.400 -0.091 0.000 2.345 34 K HA 0.831 5.273 4.320 -0.119 -0.193 0.255 34 K C -1.304 175.234 176.600 -0.103 0.000 0.934 34 K CA -1.982 54.248 56.287 -0.096 0.000 0.801 34 K CB 2.221 34.688 32.500 -0.055 0.000 1.137 34 K HN 0.003 8.207 8.250 -0.077 0.000 0.424 35 L N 4.841 125.987 121.223 -0.129 0.000 2.342 35 L HA 0.407 4.727 4.340 -0.034 0.000 0.276 35 L C -1.624 175.248 176.870 0.003 0.000 0.997 35 L CA -0.676 54.127 54.840 -0.060 0.000 0.838 35 L CB 1.620 43.632 42.059 -0.079 0.000 1.224 35 L HN 0.707 8.832 8.230 -0.175 0.000 0.416 36 E N 2.408 122.626 120.200 0.030 0.000 2.343 36 E HA 1.258 5.921 4.350 0.049 -0.284 0.270 36 E C -0.864 175.792 176.600 0.094 0.000 0.895 36 E CA -2.187 54.233 56.400 0.035 0.000 0.767 36 E CB 3.786 33.464 29.700 -0.037 0.000 1.248 36 E HN 0.192 8.565 8.360 0.022 0.000 0.440 37 C N -2.390 116.990 119.300 0.133 0.000 3.288 37 C HA 0.380 4.969 4.460 0.215 0.000 0.318 37 C C -1.619 173.487 174.990 0.193 0.000 1.356 37 C CA -2.313 56.840 59.018 0.225 0.000 1.359 37 C CB 4.146 32.113 27.740 0.378 0.000 1.688 37 C HN 0.329 8.618 8.230 0.099 0.000 0.467 38 Q N 0.056 120.017 119.800 0.269 0.000 2.325 38 Q HA 0.357 4.911 4.340 0.104 -0.151 0.262 38 Q C -1.597 174.450 176.000 0.078 0.000 0.968 38 Q CA -1.183 54.730 55.803 0.183 0.000 0.877 38 Q CB 1.109 30.027 28.738 0.300 0.000 1.253 38 Q HN 0.516 9.021 8.270 0.392 0.000 0.448 39 I N 5.703 126.250 120.570 -0.040 0.000 2.406 39 I HA 0.652 4.968 4.170 -0.223 -0.279 0.290 39 I C -0.768 175.284 176.117 -0.108 0.000 0.999 39 I CA -1.463 59.731 61.300 -0.177 0.000 1.124 39 I CB 2.738 40.543 38.000 -0.325 0.000 1.289 39 I HN 0.759 8.825 8.210 -0.021 0.131 0.441 40 S N 6.696 122.336 115.700 -0.100 0.000 2.434 40 S HA 0.262 4.703 4.470 -0.049 0.000 0.318 40 S C -1.351 173.206 174.600 -0.071 0.000 1.062 40 S CA -1.256 56.906 58.200 -0.063 0.000 1.116 40 S CB 0.232 63.407 63.200 -0.041 0.000 0.977 40 S HN -0.096 8.143 8.310 -0.119 0.000 0.480 41 A N 6.853 129.635 122.820 -0.063 0.000 2.469 41 A HA 0.322 4.615 4.320 -0.045 0.000 0.299 41 A C -2.013 175.555 177.584 -0.027 0.000 1.098 41 A CA -1.221 50.786 52.037 -0.050 0.000 0.737 41 A CB 3.073 22.033 19.000 -0.067 0.000 1.312 41 A HN 0.070 8.185 8.150 -0.058 0.000 0.414 42 I N 0.137 120.700 120.570 -0.011 0.000 2.531 42 I HA 0.318 4.489 4.170 0.002 0.000 0.283 42 I C -2.374 173.752 176.117 0.016 0.000 1.083 42 I CA -2.782 58.522 61.300 0.007 0.000 1.071 42 I CB 2.943 40.957 38.000 0.023 0.000 1.210 42 I HN 0.401 8.497 8.210 -0.010 0.107 0.450 43 P HA 0.248 4.671 4.420 0.006 0.000 0.279 43 P C -2.255 175.039 177.300 -0.010 0.000 1.282 43 P CA -2.230 60.873 63.100 0.004 0.000 0.788 43 P CB -1.028 30.677 31.700 0.008 0.000 1.139 44 P HA 0.055 4.451 4.420 -0.040 0.000 0.264 44 P C -0.996 176.285 177.300 -0.032 0.000 1.193 44 P CA -0.999 62.083 63.100 -0.030 0.000 0.763 44 P CB -0.735 30.949 31.700 -0.026 0.000 0.810 45 P HA 0.042 4.513 4.420 -0.017 -0.062 0.280 45 P C -1.526 175.743 177.300 -0.052 0.000 1.272 45 P CA -1.528 61.550 63.100 -0.036 0.000 0.819 45 P CB 1.442 33.114 31.700 -0.048 0.000 1.122 46 K N -0.026 120.349 120.400 -0.041 0.000 2.297 46 K HA 0.151 4.373 4.320 -0.162 0.000 0.286 46 K C -0.561 175.896 176.600 -0.238 0.000 1.053 46 K CA -0.728 55.473 56.287 -0.145 0.000 0.940 46 K CB 0.562 33.001 32.500 -0.103 0.000 1.019 46 K HN -0.019 8.235 8.250 0.007 0.000 0.475 47 L N 4.765 125.787 121.223 -0.335 0.000 2.307 47 L HA 0.774 5.275 4.340 -0.107 -0.226 0.282 47 L C -0.118 176.501 176.870 -0.420 0.000 1.051 47 L CA -0.965 53.737 54.840 -0.230 0.000 0.804 47 L CB 1.245 43.271 42.059 -0.055 0.000 1.197 47 L HN 0.131 8.175 8.230 -0.311 0.000 0.431 48 F N 1.303 121.289 119.950 0.059 0.000 2.556 48 F HA 0.340 5.038 4.527 0.285 0.000 0.314 48 F C -1.109 174.715 175.800 0.040 0.000 1.106 48 F CA -0.988 57.093 58.000 0.136 0.000 0.911 48 F CB 4.155 43.202 39.000 0.078 0.000 1.190 48 F HN 0.486 8.832 8.300 0.077 0.000 0.448 49 W N 1.570 123.125 121.300 0.426 0.000 2.656 49 W HA 0.596 5.665 4.660 0.327 -0.214 0.327 49 W C -1.540 175.119 176.519 0.233 0.000 1.041 49 W CA -1.273 56.283 57.345 0.351 0.000 1.229 49 W CB 3.645 33.374 29.460 0.448 0.000 1.397 49 W HN 0.371 8.981 8.180 0.716 0.000 0.479 50 K N 3.659 124.294 120.400 0.393 0.000 2.443 50 K HA 0.765 5.337 4.320 0.164 -0.154 0.252 50 K C -2.216 174.445 176.600 0.101 0.000 0.933 50 K CA -1.449 54.956 56.287 0.198 0.000 0.792 50 K CB 4.401 36.971 32.500 0.117 0.000 1.185 50 K HN 0.626 9.117 8.250 0.402 0.000 0.425 51 R N 7.006 127.462 120.500 -0.073 0.000 2.360 51 R HA 0.517 4.855 4.340 -0.401 -0.239 0.318 51 R C -0.287 175.920 176.300 -0.155 0.000 0.950 51 R CA -1.002 54.896 56.100 -0.336 0.000 0.837 51 R CB 1.930 31.819 30.300 -0.685 0.000 1.165 51 R HN 0.793 9.044 8.270 -0.032 0.000 0.458 52 N N 9.955 128.612 118.700 -0.071 0.000 2.735 52 N HA -0.271 4.486 4.740 0.028 0.000 0.248 52 N C -0.777 174.723 175.510 -0.017 0.000 1.083 52 N CA 1.245 54.286 53.050 -0.014 0.000 0.703 52 N CB -1.445 37.028 38.487 -0.023 0.000 1.005 52 N HN 1.120 9.478 8.380 -0.038 0.000 0.550 53 N N -8.859 109.834 118.700 -0.012 0.000 2.782 53 N HA -0.474 4.263 4.740 -0.004 0.000 0.251 53 N C -1.576 173.927 175.510 -0.012 0.000 1.101 53 N CA 1.733 54.776 53.050 -0.011 0.000 0.764 53 N CB -1.125 37.352 38.487 -0.016 0.000 1.122 53 N HN 0.472 8.841 8.380 -0.002 0.010 0.561 54 E N -1.900 118.288 120.200 -0.019 0.000 2.166 54 E HA 0.165 4.509 4.350 -0.011 0.000 0.275 54 E C -1.253 175.347 176.600 -0.000 0.000 0.941 54 E CA -1.388 55.002 56.400 -0.017 0.000 0.784 54 E CB 1.894 31.574 29.700 -0.034 0.000 1.115 54 E HN -0.245 7.893 8.360 -0.032 0.203 0.399 55 M N 5.939 125.546 119.600 0.012 0.000 2.251 55 M HA -0.138 4.386 4.480 0.073 0.000 0.346 55 M C -0.686 175.610 176.300 -0.007 0.000 1.499 55 M CA 0.329 55.651 55.300 0.036 0.000 1.128 55 M CB 0.186 32.812 32.600 0.044 0.000 1.809 55 M HN 0.485 8.779 8.290 0.006 0.000 0.464 56 V N 9.448 129.359 119.914 -0.005 0.000 2.455 56 V HA -0.128 3.916 4.120 -0.128 0.000 0.273 56 V C -0.708 175.106 176.094 -0.466 0.000 1.045 56 V CA 0.304 62.512 62.300 -0.152 0.000 0.976 56 V CB 0.181 31.982 31.823 -0.036 0.000 0.993 56 V HN 0.024 8.267 8.190 0.089 0.000 0.475 57 Q N 5.987 125.527 119.800 -0.435 0.000 2.226 57 Q HA 0.181 4.197 4.340 -0.541 0.000 0.256 57 Q C -0.630 175.009 176.000 -0.602 0.000 0.962 57 Q CA -0.850 54.666 55.803 -0.479 0.000 0.887 57 Q CB 1.843 30.488 28.738 -0.155 0.000 1.282 57 Q HN 0.152 8.261 8.270 -0.268 0.000 0.449 58 F N -1.358 118.616 119.950 0.040 0.000 2.772 58 F HA 0.182 4.710 4.527 0.001 0.000 0.302 58 F C 0.301 176.109 175.800 0.014 0.000 1.136 58 F CA -0.953 57.056 58.000 0.015 0.000 1.322 58 F CB 0.023 39.029 39.000 0.009 0.000 0.967 58 F HN 0.147 8.430 8.300 -0.028 0.000 0.513 59 N N -0.303 118.458 118.700 0.103 0.000 2.362 59 N HA -0.042 4.754 4.740 0.094 0.000 0.204 59 N C -0.150 175.390 175.510 0.050 0.000 1.166 59 N CA 0.195 53.290 53.050 0.076 0.000 0.831 59 N CB -0.536 37.981 38.487 0.050 0.000 1.008 59 N HN -0.314 8.013 8.380 0.034 0.074 0.472 60 T N 0.052 114.637 114.554 0.051 0.000 2.883 60 T HA 0.193 4.559 4.350 0.027 0.000 0.296 60 T C -1.181 173.540 174.700 0.036 0.000 1.117 60 T CA -1.223 60.897 62.100 0.032 0.000 1.006 60 T CB 3.314 72.192 68.868 0.016 0.000 1.191 60 T HN -0.756 7.429 8.240 0.073 0.098 0.508 61 D N 2.770 123.184 120.400 0.023 0.000 2.219 61 D HA -0.132 4.520 4.640 0.021 0.000 0.205 61 D C 1.075 177.385 176.300 0.015 0.000 0.970 61 D CA 1.905 55.915 54.000 0.018 0.000 0.851 61 D CB 0.278 41.084 40.800 0.009 0.000 0.943 61 D HN 0.440 8.821 8.370 0.018 0.000 0.488 62 R N -3.218 117.290 120.500 0.014 0.000 2.235 62 R HA -0.103 4.239 4.340 0.004 0.000 0.213 62 R C -0.474 175.833 176.300 0.011 0.000 1.059 62 R CA 1.341 57.446 56.100 0.009 0.000 0.997 62 R CB 0.643 30.948 30.300 0.008 0.000 0.884 62 R HN -0.653 7.595 8.270 0.014 0.031 0.462 63 I N -2.083 118.504 120.570 0.029 0.000 2.534 63 I HA 0.576 4.913 4.170 0.021 -0.155 0.288 63 I C -1.807 174.383 176.117 0.121 0.000 1.077 63 I CA -2.165 59.167 61.300 0.054 0.000 1.051 63 I CB 2.764 40.786 38.000 0.036 0.000 1.234 63 I HN -0.833 7.241 8.210 0.034 0.157 0.425 64 S N 5.336 121.094 115.700 0.096 0.000 2.541 64 S HA 0.419 4.970 4.470 0.134 0.000 0.280 64 S C -2.098 172.487 174.600 -0.025 0.000 1.112 64 S CA -1.375 56.872 58.200 0.079 0.000 0.925 64 S CB 3.669 66.895 63.200 0.044 0.000 1.067 64 S HN 0.404 8.735 8.310 0.034 0.000 0.479 65 L N 4.159 125.291 121.223 -0.152 0.000 2.464 65 L HA 0.916 5.300 4.340 -0.261 -0.200 0.266 65 L C -1.750 175.039 176.870 -0.135 0.000 0.965 65 L CA -0.706 53.938 54.840 -0.328 0.000 0.833 65 L CB 3.412 44.928 42.059 -0.905 0.000 1.296 65 L HN 0.200 8.360 8.230 -0.116 0.000 0.405 66 Y N 3.864 124.058 120.300 -0.177 0.000 2.562 66 Y HA 0.481 4.949 4.550 -0.136 0.000 0.345 66 Y C -2.821 173.039 175.900 -0.066 0.000 1.045 66 Y CA -1.630 56.400 58.100 -0.116 0.000 1.028 66 Y CB 2.852 41.261 38.460 -0.084 0.000 1.297 66 Y HN 0.542 8.652 8.280 -0.284 0.000 0.463 67 Q N 1.561 121.358 119.800 -0.005 0.000 2.312 67 Q HA 0.552 4.984 4.340 -0.188 -0.205 0.263 67 Q C -1.501 174.555 176.000 0.093 0.000 0.995 67 Q CA -2.070 53.703 55.803 -0.051 0.000 0.853 67 Q CB 3.094 31.809 28.738 -0.038 0.000 1.300 67 Q HN 0.255 8.578 8.270 0.089 0.000 0.448 68 D N 2.685 123.124 120.400 0.066 0.000 2.387 68 D HA 0.068 4.805 4.640 0.162 0.000 0.255 68 D C 0.133 176.464 176.300 0.050 0.000 1.081 68 D CA -1.534 52.535 54.000 0.115 0.000 0.994 68 D CB 2.844 43.726 40.800 0.137 0.000 1.127 68 D HN 0.463 8.700 8.370 -0.023 0.120 0.513 69 N N 0.382 119.108 118.700 0.045 0.000 2.289 69 N HA -0.234 4.516 4.740 0.016 0.000 0.184 69 N C 0.762 176.282 175.510 0.017 0.000 1.016 69 N CA 2.177 55.241 53.050 0.023 0.000 0.872 69 N CB -0.017 38.481 38.487 0.019 0.000 0.973 69 N HN 0.374 8.787 8.380 0.055 0.000 0.433 70 T N -4.890 109.679 114.554 0.024 0.000 3.163 70 T HA -0.012 4.349 4.350 0.019 0.000 0.260 70 T C 1.214 175.925 174.700 0.018 0.000 1.156 70 T CA 0.648 62.761 62.100 0.023 0.000 1.072 70 T CB 0.165 69.051 68.868 0.031 0.000 0.937 70 T HN -0.421 8.161 8.240 0.034 -0.321 0.528 71 G N 1.539 110.343 108.800 0.007 0.000 2.157 71 G HA2 -0.332 3.614 3.960 -0.024 0.000 0.248 71 G HA3 -0.332 3.816 3.960 -0.015 -0.197 0.248 71 G C -0.521 174.374 174.900 -0.009 0.000 0.979 71 G CA -0.143 44.951 45.100 -0.011 0.000 0.650 71 G HN -0.147 7.935 8.290 0.010 0.214 0.529 72 R N 2.277 122.774 120.500 -0.004 0.000 2.345 72 R HA 0.310 4.891 4.340 0.005 -0.238 0.331 72 R C -0.837 175.396 176.300 -0.111 0.000 1.067 72 R CA -0.150 55.934 56.100 -0.027 0.000 0.962 72 R CB 0.430 30.719 30.300 -0.018 0.000 0.987 72 R HN -0.757 7.465 8.270 0.009 0.053 0.451 73 V N 10.668 130.541 119.914 -0.069 0.000 2.364 73 V HA 0.313 4.464 4.120 -0.200 -0.151 0.272 73 V C -1.061 174.952 176.094 -0.135 0.000 1.036 73 V CA 0.355 62.600 62.300 -0.092 0.000 0.880 73 V CB 0.570 32.445 31.823 0.085 0.000 0.991 73 V HN 0.899 9.093 8.190 0.006 0.000 0.460 74 T N 10.400 124.696 114.554 -0.429 0.000 2.809 74 T HA 0.452 4.862 4.350 -0.195 -0.177 0.284 74 T C -2.102 172.393 174.700 -0.342 0.000 0.992 74 T CA -0.611 61.249 62.100 -0.400 0.000 0.957 74 T CB 1.546 70.062 68.868 -0.587 0.000 0.942 74 T HN 0.799 8.641 8.240 -0.663 0.000 0.439 75 L N 9.008 130.054 121.223 -0.294 0.000 2.272 75 L HA 0.602 4.871 4.340 -0.382 -0.158 0.289 75 L C -2.546 174.162 176.870 -0.270 0.000 1.032 75 L CA -1.482 53.106 54.840 -0.420 0.000 0.810 75 L CB 2.433 43.948 42.059 -0.907 0.000 1.205 75 L HN 1.080 9.067 8.230 -0.219 0.112 0.422 76 L N 7.400 128.523 121.223 -0.167 0.000 2.280 76 L HA 0.540 4.976 4.340 -0.113 -0.164 0.287 76 L C -1.024 175.786 176.870 -0.100 0.000 1.023 76 L CA -1.111 53.668 54.840 -0.101 0.000 0.819 76 L CB 1.148 43.193 42.059 -0.023 0.000 1.212 76 L HN 0.983 9.021 8.230 -0.142 0.106 0.420 77 I N 5.421 125.920 120.570 -0.119 0.000 2.328 77 I HA 0.471 4.773 4.170 -0.064 -0.171 0.287 77 I C -0.840 175.246 176.117 -0.051 0.000 1.012 77 I CA -0.903 60.343 61.300 -0.090 0.000 1.195 77 I CB 0.581 38.502 38.000 -0.132 0.000 1.350 77 I HN 0.687 8.816 8.210 -0.136 0.000 0.464 78 K N 7.260 127.644 120.400 -0.026 0.000 2.118 78 K HA 0.270 4.577 4.320 -0.022 0.000 0.254 78 K C -0.935 175.660 176.600 -0.008 0.000 0.961 78 K CA -1.126 55.151 56.287 -0.017 0.000 0.876 78 K CB 1.483 33.976 32.500 -0.011 0.000 1.077 78 K HN 0.349 8.462 8.250 -0.019 0.125 0.440 79 D N -2.166 118.229 120.400 -0.007 0.000 2.882 79 D HA -0.412 4.262 4.640 -0.004 -0.036 0.229 79 D C -0.587 175.715 176.300 0.002 0.000 1.167 79 D CA 1.068 55.066 54.000 -0.003 0.000 0.759 79 D CB -0.251 40.548 40.800 -0.001 0.000 1.088 79 D HN 0.338 8.701 8.370 -0.011 0.000 0.425 80 V N -1.056 118.859 119.914 0.002 0.000 2.572 80 V HA -0.235 3.896 4.120 0.019 0.000 0.291 80 V C -1.953 174.148 176.094 0.012 0.000 1.039 80 V CA 1.370 63.678 62.300 0.013 0.000 1.055 80 V CB 1.105 32.938 31.823 0.017 0.000 0.969 80 V HN -0.801 7.355 8.190 -0.004 0.031 0.482 81 N N 7.542 126.251 118.700 0.016 0.000 2.890 81 N HA 0.312 5.058 4.740 0.010 0.000 0.317 81 N C 0.801 176.321 175.510 0.017 0.000 1.355 81 N CA -1.336 51.721 53.050 0.013 0.000 0.803 81 N CB 1.974 40.467 38.487 0.009 0.000 1.465 81 N HN -0.429 8.176 8.380 0.020 -0.213 0.591 82 K N -0.544 119.864 120.400 0.014 0.000 2.089 82 K HA -0.333 3.997 4.320 0.017 0.000 0.210 82 K C 2.221 178.831 176.600 0.018 0.000 1.048 82 K CA 3.264 59.561 56.287 0.015 0.000 0.926 82 K CB -0.567 31.941 32.500 0.013 0.000 0.714 82 K HN 0.474 9.102 8.250 0.011 -0.371 0.448 83 K N -5.174 115.235 120.400 0.015 0.000 2.283 83 K HA -0.160 4.167 4.320 0.011 0.000 0.202 83 K C 0.839 177.447 176.600 0.014 0.000 1.048 83 K CA 1.559 57.853 56.287 0.012 0.000 0.948 83 K CB -0.819 31.686 32.500 0.009 0.000 0.742 83 K HN 0.252 8.498 8.250 0.013 0.012 0.458 84 D N -3.304 117.110 120.400 0.023 0.000 2.349 84 D HA 0.057 4.710 4.640 0.022 0.000 0.214 84 D C -0.884 175.452 176.300 0.059 0.000 1.063 84 D CA 0.414 54.436 54.000 0.037 0.000 0.847 84 D CB 0.995 41.825 40.800 0.049 0.000 0.933 84 D HN -0.315 7.900 8.370 0.024 0.169 0.513 85 A N -0.093 122.755 122.820 0.047 0.000 2.354 85 A HA -0.002 4.384 4.320 0.111 0.000 0.269 85 A C -0.994 176.609 177.584 0.031 0.000 1.109 85 A CA 0.395 52.468 52.037 0.060 0.000 0.800 85 A CB 0.932 19.956 19.000 0.039 0.000 1.045 85 A HN -0.635 7.364 8.150 0.033 0.171 0.489 86 G N 0.912 109.731 108.800 0.032 0.000 2.340 86 G HA2 0.202 4.196 3.960 0.076 0.000 0.299 86 G HA3 0.202 4.223 3.960 -0.064 -0.099 0.299 86 G C -2.899 172.005 174.900 0.007 0.000 1.291 86 G CA 0.379 45.483 45.100 0.007 0.000 0.841 86 G HN -0.667 7.680 8.290 0.094 0.000 0.500 87 W N -0.363 120.912 121.300 -0.042 0.000 2.331 87 W HA 0.408 5.267 4.660 0.139 -0.116 0.306 87 W C -0.737 175.766 176.519 -0.026 0.000 1.162 87 W CA 0.138 57.503 57.345 0.033 0.000 1.232 87 W CB 1.116 30.589 29.460 0.022 0.000 1.235 87 W HN 0.055 8.695 8.180 0.302 -0.280 0.479 88 Y N 3.964 124.422 120.300 0.264 0.000 2.335 88 Y HA 0.813 5.768 4.550 0.291 -0.231 0.323 88 Y C 0.355 176.417 175.900 0.269 0.000 1.224 88 Y CA -1.031 57.250 58.100 0.301 0.000 1.241 88 Y CB 2.628 41.317 38.460 0.381 0.000 1.235 88 Y HN 0.973 9.455 8.280 0.492 0.093 0.492 89 T N 3.189 117.950 114.554 0.346 0.000 2.949 89 T HA 0.325 4.869 4.350 0.086 -0.142 0.300 89 T C -1.867 172.771 174.700 -0.104 0.000 0.988 89 T CA -0.102 62.065 62.100 0.112 0.000 0.993 89 T CB 1.773 70.694 68.868 0.087 0.000 0.984 89 T HN 0.630 9.038 8.240 0.426 0.087 0.442 90 V N 8.878 128.560 119.914 -0.387 0.000 2.435 90 V HA 0.875 4.744 4.120 -0.862 -0.266 0.290 90 V C -2.548 173.420 176.094 -0.209 0.000 1.030 90 V CA -2.878 58.998 62.300 -0.706 0.000 0.881 90 V CB 3.022 34.110 31.823 -1.225 0.000 0.983 90 V HN 0.897 8.910 8.190 -0.295 0.000 0.445 91 S N 9.569 125.230 115.700 -0.065 0.000 2.500 91 S HA 0.618 5.318 4.470 0.144 -0.144 0.301 91 S C -2.148 172.555 174.600 0.171 0.000 1.092 91 S CA -0.933 57.343 58.200 0.127 0.000 1.030 91 S CB 2.658 65.954 63.200 0.160 0.000 1.031 91 S HN 0.611 8.850 8.310 -0.118 0.000 0.483 92 A N 5.931 128.836 122.820 0.141 0.000 2.311 92 A HA 0.759 5.338 4.320 0.052 -0.228 0.306 92 A C -2.637 174.985 177.584 0.063 0.000 1.189 92 A CA -1.819 50.245 52.037 0.046 0.000 0.791 92 A CB 2.677 21.603 19.000 -0.124 0.000 1.172 92 A HN 1.112 9.365 8.150 0.171 0.000 0.481 93 V N 5.203 125.181 119.914 0.107 0.000 2.378 93 V HA 0.336 4.498 4.120 0.070 0.000 0.288 93 V C -2.140 173.990 176.094 0.059 0.000 1.016 93 V CA -1.721 60.639 62.300 0.101 0.000 0.840 93 V CB 3.195 35.121 31.823 0.172 0.000 0.994 93 V HN 0.074 8.338 8.190 0.124 0.000 0.431 94 N N 8.888 127.605 118.700 0.029 0.000 2.404 94 N HA 0.361 5.114 4.740 0.022 0.000 0.297 94 N C 0.744 176.268 175.510 0.024 0.000 1.163 94 N CA -1.754 51.307 53.050 0.018 0.000 0.864 94 N CB 2.948 41.435 38.487 -0.001 0.000 1.247 94 N HN 0.498 8.892 8.380 0.023 0.000 0.510 95 E N 2.384 122.598 120.200 0.022 0.000 2.160 95 E HA -0.307 4.058 4.350 0.025 0.000 0.195 95 E C -0.001 176.609 176.600 0.017 0.000 0.991 95 E CA 2.568 58.981 56.400 0.021 0.000 0.810 95 E CB -0.410 29.302 29.700 0.020 0.000 0.742 95 E HN 0.603 8.976 8.360 0.021 0.000 0.466 96 A N -0.941 121.887 122.820 0.014 0.000 2.066 96 A HA -0.058 4.269 4.320 0.012 0.000 0.218 96 A C -0.263 177.327 177.584 0.010 0.000 1.157 96 A CA 0.715 52.759 52.037 0.011 0.000 0.670 96 A CB 0.572 19.579 19.000 0.011 0.000 0.804 96 A HN -0.233 8.235 8.150 0.013 -0.310 0.453 97 G N -4.799 104.007 108.800 0.010 0.000 2.368 97 G HA2 -0.032 3.936 3.960 0.013 0.000 0.293 97 G HA3 -0.032 3.932 3.960 0.007 0.000 0.293 97 G C -3.451 171.457 174.900 0.014 0.000 1.467 97 G CA 0.010 45.117 45.100 0.011 0.000 0.804 97 G HN -0.686 7.453 8.290 0.011 0.158 0.535 98 V N -0.085 119.841 119.914 0.021 0.000 2.925 98 V HA 1.005 5.305 4.120 0.031 -0.161 0.311 98 V C -1.703 174.421 176.094 0.050 0.000 1.104 98 V CA -2.379 59.942 62.300 0.035 0.000 0.954 98 V CB 4.050 35.897 31.823 0.040 0.000 1.022 98 V HN 0.107 8.309 8.190 0.021 0.000 0.427 99 T N 7.610 122.212 114.554 0.080 0.000 2.933 99 T HA 0.364 4.792 4.350 0.130 0.000 0.305 99 T C -1.940 172.923 174.700 0.272 0.000 1.092 99 T CA -0.965 61.234 62.100 0.166 0.000 1.008 99 T CB 2.186 71.171 68.868 0.195 0.000 1.102 99 T HN 0.696 8.979 8.240 0.071 0.000 0.469 100 T N 8.259 122.942 114.554 0.214 0.000 2.916 100 T HA 0.760 5.383 4.350 0.168 -0.172 0.298 100 T C -1.526 173.138 174.700 -0.060 0.000 1.031 100 T CA -0.541 61.623 62.100 0.107 0.000 0.993 100 T CB 2.807 71.698 68.868 0.038 0.000 1.045 100 T HN 0.123 8.460 8.240 0.161 0.000 0.454 101 C N 4.835 123.994 119.300 -0.235 0.000 2.698 101 C HA 0.302 4.640 4.460 -0.204 0.000 0.309 101 C C -2.289 172.600 174.990 -0.168 0.000 1.186 101 C CA -2.411 56.414 59.018 -0.321 0.000 1.474 101 C CB 3.364 30.664 27.740 -0.734 0.000 2.020 101 C HN 1.049 9.155 8.230 -0.207 0.000 0.474 102 N N 6.277 124.958 118.700 -0.032 0.000 2.472 102 N HA 0.626 5.566 4.740 0.132 -0.122 0.289 102 N C -0.974 174.654 175.510 0.197 0.000 1.156 102 N CA 0.008 53.143 53.050 0.142 0.000 0.940 102 N CB 2.642 41.270 38.487 0.237 0.000 1.200 102 N HN 0.186 8.546 8.380 -0.034 0.000 0.511 103 T N -0.498 114.226 114.554 0.284 0.000 2.916 103 T HA 0.352 4.734 4.350 0.053 0.000 0.305 103 T C -2.232 172.402 174.700 -0.110 0.000 1.119 103 T CA -0.934 61.238 62.100 0.119 0.000 1.008 103 T CB 3.509 72.475 68.868 0.162 0.000 1.129 103 T HN 0.755 9.135 8.240 0.391 0.095 0.480 104 R N 4.236 124.449 120.500 -0.477 0.000 2.514 104 R HA 0.273 3.975 4.340 -1.063 0.000 0.301 104 R C -2.628 173.456 176.300 -0.359 0.000 0.962 104 R CA -0.925 54.656 56.100 -0.866 0.000 0.882 104 R CB 2.147 31.642 30.300 -1.341 0.000 1.143 104 R HN 0.450 8.521 8.270 -0.331 0.000 0.452 105 L N 6.381 127.465 121.223 -0.232 0.000 2.406 105 L HA 0.744 5.197 4.340 -0.118 -0.184 0.272 105 L C -2.479 174.348 176.870 -0.071 0.000 0.980 105 L CA -0.771 54.018 54.840 -0.085 0.000 0.831 105 L CB 3.928 46.022 42.059 0.057 0.000 1.253 105 L HN -0.073 7.985 8.230 -0.286 0.000 0.406 106 D N 7.305 127.664 120.400 -0.069 0.000 2.198 106 D HA 0.331 4.953 4.640 -0.029 0.000 0.247 106 D C -2.154 174.136 176.300 -0.017 0.000 1.010 106 D CA -0.838 53.139 54.000 -0.039 0.000 0.880 106 D CB 3.936 44.711 40.800 -0.042 0.000 1.209 106 D HN 0.630 8.953 8.370 -0.078 0.000 0.451 107 V N 2.236 122.149 119.914 -0.002 0.000 2.789 107 V HA 0.794 5.135 4.120 -0.004 -0.224 0.311 107 V C -0.732 175.363 176.094 0.003 0.000 1.073 107 V CA -1.314 60.986 62.300 0.001 0.000 0.921 107 V CB 3.798 35.628 31.823 0.011 0.000 1.009 107 V HN 0.410 8.601 8.190 0.002 0.000 0.426 108 T N 7.494 122.049 114.554 0.000 0.000 2.900 108 T HA 0.379 4.731 4.350 0.004 0.000 0.295 108 T C -2.119 172.582 174.700 0.002 0.000 1.044 108 T CA -2.146 59.955 62.100 0.002 0.000 0.995 108 T CB 2.903 71.770 68.868 -0.000 0.000 1.072 108 T HN 0.676 8.914 8.240 -0.002 0.000 0.473 109 A N 3.382 126.203 122.820 0.003 0.000 2.440 109 A HA 0.035 4.496 4.320 0.003 -0.139 0.251 109 A C -0.237 177.347 177.584 0.001 0.000 1.089 109 A CA 0.041 52.080 52.037 0.002 0.000 0.779 109 A CB 0.427 19.429 19.000 0.003 0.000 1.022 109 A HN 0.324 8.476 8.150 0.004 0.000 0.492 110 R N 2.746 123.246 120.500 0.000 0.000 2.490 110 R HA 0.069 4.409 4.340 -0.001 0.000 0.280 110 R C -0.854 175.446 176.300 -0.000 0.000 1.077 110 R CA -2.146 53.953 56.100 -0.001 0.000 1.065 110 R CB 0.284 30.583 30.300 -0.001 0.000 1.003 110 R HN 0.173 8.443 8.270 0.001 0.000 0.470 111 P HA -0.076 4.345 4.420 0.000 0.000 0.230 111 P C -1.108 176.192 177.300 -0.000 0.000 1.158 111 P CA 0.899 63.998 63.100 -0.000 0.000 0.769 111 P CB 0.579 32.279 31.700 -0.000 0.000 0.807 112 N N -2.275 116.425 118.700 -0.001 0.000 2.406 112 N HA 0.043 4.782 4.740 -0.000 0.000 0.283 112 N C -1.987 173.523 175.510 -0.001 0.000 1.074 112 N CA 0.369 53.418 53.050 -0.001 0.000 0.916 112 N CB 1.046 39.532 38.487 -0.001 0.000 1.639 112 N HN -0.555 7.769 8.380 -0.001 0.056 0.485 113 Q N 1.698 121.498 119.800 -0.001 0.000 2.445 113 Q HA 0.282 4.622 4.340 -0.001 0.000 0.281 113 Q C -0.989 175.010 176.000 -0.001 0.000 1.101 113 Q CA -1.728 54.074 55.803 -0.001 0.000 0.833 113 Q CB 3.228 31.966 28.738 -0.000 0.000 1.416 113 Q HN -0.229 8.041 8.270 -0.000 0.000 0.451 114 T N -0.396 114.157 114.554 -0.001 0.000 2.734 114 T HA -0.143 4.206 4.350 -0.001 0.000 0.269 114 T C -0.509 174.190 174.700 -0.001 0.000 0.964 114 T CA 0.737 62.836 62.100 -0.001 0.000 1.226 114 T CB -0.571 68.297 68.868 -0.001 0.000 0.910 114 T HN -0.072 8.167 8.240 -0.001 0.000 0.534 115 L N 4.671 125.894 121.223 -0.001 0.000 2.416 115 L HA 0.624 4.964 4.340 -0.000 0.000 0.262 115 L C -1.580 175.290 176.870 -0.000 0.000 1.093 115 L CA -2.343 52.497 54.840 -0.000 0.000 0.801 115 L CB -0.956 41.103 42.059 -0.000 0.000 1.191 115 L HN -0.044 8.186 8.230 -0.001 0.000 0.459 116 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 116 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 116 P CB 0.000 31.700 31.700 -0.000 0.000 0.726