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 2ki4_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKKPKLLYCS NGGHFLRILP DGTVDGTRDR SDQHIQLQLS AESVGEVYIK DATA SEQUENCE STETGQYLAM DTDGLLYGSQ TPNEECLFLE RLEENHYNTY ISKKHAEKNW DATA SEQUENCE FVGLKKNGSC KRGPRTHYGQ KAILFLPLPV SSD 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 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 1 Y C 0.000 175.898 175.900 -0.004 0.000 1.272 1 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 1 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 2 K N 1.272 121.608 120.400 -0.105 0.000 2.367 2 K HA -0.149 4.111 4.320 -0.101 0.000 0.275 2 K C -1.106 175.306 176.600 -0.312 0.000 1.125 2 K CA 0.553 56.749 56.287 -0.152 0.000 1.133 2 K CB -0.484 31.966 32.500 -0.084 0.000 0.875 2 K HN 0.128 8.366 8.250 -0.018 0.000 0.467 3 K N 3.891 124.117 120.400 -0.291 0.000 2.454 3 K HA 0.239 4.390 4.320 -0.281 0.000 0.279 3 K C -2.573 173.922 176.600 -0.175 0.000 1.020 3 K CA -2.725 53.372 56.287 -0.315 0.000 0.850 3 K CB 2.617 34.780 32.500 -0.560 0.000 1.529 3 K HN -0.076 8.058 8.250 -0.193 0.000 0.390 4 P HA -0.282 4.074 4.420 -0.107 0.000 0.246 4 P C -1.459 175.794 177.300 -0.078 0.000 1.092 4 P CA 0.896 63.934 63.100 -0.104 0.000 0.795 4 P CB -1.034 30.612 31.700 -0.090 0.000 0.700 5 K N 4.495 124.852 120.400 -0.071 0.000 2.268 5 K HA 0.214 4.515 4.320 -0.031 0.000 0.276 5 K C -0.931 175.651 176.600 -0.031 0.000 1.080 5 K CA -2.119 54.141 56.287 -0.045 0.000 0.910 5 K CB -0.255 32.215 32.500 -0.050 0.000 1.163 5 K HN 0.234 8.337 8.250 -0.084 0.097 0.465 6 L N 6.068 127.289 121.223 -0.004 0.000 2.349 6 L HA 0.145 4.499 4.340 0.023 0.000 0.275 6 L C -1.668 175.275 176.870 0.122 0.000 1.115 6 L CA -0.150 54.714 54.840 0.039 0.000 0.820 6 L CB 1.603 43.659 42.059 -0.005 0.000 1.135 6 L HN 0.279 8.506 8.230 -0.005 0.000 0.445 7 L N 4.625 125.950 121.223 0.171 0.000 2.455 7 L HA 0.499 5.088 4.340 0.190 -0.135 0.264 7 L C -2.440 174.636 176.870 0.342 0.000 0.968 7 L CA -0.855 54.094 54.840 0.182 0.000 0.827 7 L CB 3.488 45.545 42.059 -0.002 0.000 1.317 7 L HN 0.097 8.424 8.230 0.161 0.000 0.407 8 Y N 0.153 120.607 120.300 0.257 0.000 2.725 8 Y HA 0.491 5.190 4.550 0.248 0.000 0.333 8 Y C -2.745 173.349 175.900 0.323 0.000 1.242 8 Y CA -1.570 56.697 58.100 0.279 0.000 1.059 8 Y CB 2.253 40.876 38.460 0.273 0.000 1.306 8 Y HN 0.056 8.402 8.280 0.110 0.000 0.454 9 C N 0.674 120.167 119.300 0.322 0.000 3.291 9 C HA 0.271 4.656 4.460 -0.126 0.000 0.316 9 C C -1.552 173.490 174.990 0.087 0.000 1.391 9 C CA -0.766 58.280 59.018 0.046 0.000 1.394 9 C CB 3.151 30.827 27.740 -0.107 0.000 1.744 9 C HN 0.305 8.810 8.230 0.459 0.000 0.461 10 S N 1.742 117.393 115.700 -0.081 0.000 2.913 10 S HA -0.336 4.064 4.470 -0.117 0.000 0.856 10 S C -1.307 173.357 174.600 0.108 0.000 0.913 10 S CA 0.795 58.973 58.200 -0.036 0.000 1.428 10 S CB 0.290 63.463 63.200 -0.046 0.000 1.022 10 S HN 0.648 8.794 8.310 -0.273 0.000 0.260 11 N N 7.095 125.854 118.700 0.099 0.000 2.294 11 N HA -0.154 4.730 4.740 0.240 0.000 0.263 11 N C -0.726 174.862 175.510 0.131 0.000 1.281 11 N CA 1.485 54.629 53.050 0.156 0.000 0.846 11 N CB 0.183 38.739 38.487 0.115 0.000 1.061 11 N HN 0.046 8.449 8.380 0.039 0.000 0.478 12 G N 3.238 112.125 108.800 0.145 0.000 2.521 12 G HA2 -0.198 3.788 3.960 0.043 0.000 0.589 12 G HA3 -0.198 3.834 3.960 0.120 0.000 0.589 12 G C -1.480 173.403 174.900 -0.027 0.000 1.501 12 G CA -0.708 44.441 45.100 0.082 0.000 0.887 12 G HN -0.006 8.401 8.290 0.195 0.000 0.654 13 G N 1.277 109.964 108.800 -0.189 0.000 2.305 13 G HA2 -0.233 3.336 3.960 -0.651 0.000 0.281 13 G HA3 -0.233 3.462 3.960 -0.440 0.000 0.281 13 G C -0.799 173.639 174.900 -0.769 0.000 1.085 13 G CA 0.566 45.361 45.100 -0.509 0.000 1.211 13 G HN 0.186 8.401 8.290 -0.124 0.000 0.421 14 H N 3.532 122.037 119.070 -0.942 0.000 3.163 14 H HA 0.004 4.223 4.556 -0.561 0.000 0.322 14 H C -1.948 172.893 175.328 -0.813 0.000 1.047 14 H CA -0.425 55.217 56.048 -0.677 0.000 1.418 14 H CB 2.543 32.148 29.762 -0.262 0.000 2.016 14 H HN -0.432 7.085 8.280 -1.272 0.000 0.454 15 F N 0.709 120.638 119.950 -0.034 0.000 2.538 15 F HA 0.111 4.666 4.527 0.047 0.000 0.325 15 F C -0.993 174.860 175.800 0.088 0.000 1.066 15 F CA -2.198 55.806 58.000 0.007 0.000 0.946 15 F CB 2.677 41.652 39.000 -0.042 0.000 1.199 15 F HN 0.778 8.795 8.300 -0.223 0.150 0.473 16 L N 3.070 124.477 121.223 0.307 0.000 2.515 16 L HA -0.022 4.532 4.340 0.157 -0.120 0.281 16 L C -1.094 175.864 176.870 0.147 0.000 1.131 16 L CA 0.128 55.075 54.840 0.179 0.000 0.905 16 L CB 0.013 42.143 42.059 0.118 0.000 1.246 16 L HN 0.152 8.608 8.230 0.377 0.000 0.463 17 R N 8.505 129.088 120.500 0.139 0.000 2.204 17 R HA 0.492 5.112 4.340 0.139 -0.196 0.341 17 R C -1.003 175.368 176.300 0.119 0.000 1.035 17 R CA -1.506 54.674 56.100 0.133 0.000 0.887 17 R CB 0.898 31.274 30.300 0.127 0.000 1.114 17 R HN 1.043 9.291 8.270 0.137 0.104 0.473 18 I N 2.122 122.769 120.570 0.128 0.000 2.472 18 I HA 0.283 4.511 4.170 0.096 0.000 0.290 18 I C -2.819 173.439 176.117 0.235 0.000 1.016 18 I CA -1.593 59.780 61.300 0.122 0.000 1.348 18 I CB 1.160 39.194 38.000 0.056 0.000 1.417 18 I HN 0.391 8.672 8.210 0.117 0.000 0.521 19 L N 3.873 125.193 121.223 0.162 0.000 2.401 19 L HA 0.507 5.038 4.340 0.319 0.000 0.266 19 L C -1.624 175.323 176.870 0.127 0.000 0.991 19 L CA -2.701 52.238 54.840 0.165 0.000 0.818 19 L CB 1.679 43.761 42.059 0.039 0.000 1.321 19 L HN 0.077 8.375 8.230 0.113 0.000 0.413 20 P HA -0.360 4.116 4.420 0.094 0.000 0.217 20 P C 0.510 177.859 177.300 0.083 0.000 1.148 20 P CA 3.110 66.270 63.100 0.101 0.000 0.834 20 P CB 0.024 31.781 31.700 0.096 0.000 0.783 21 D N -4.964 115.475 120.400 0.065 0.000 2.123 21 D HA -0.327 4.338 4.640 0.041 0.000 0.196 21 D C 0.865 177.200 176.300 0.057 0.000 0.992 21 D CA 2.128 56.156 54.000 0.046 0.000 0.833 21 D CB -0.144 40.672 40.800 0.025 0.000 0.954 21 D HN 0.153 8.526 8.370 0.063 0.035 0.455 22 G N -1.548 107.298 108.800 0.077 0.000 2.617 22 G HA2 -0.204 4.091 3.960 0.142 0.000 0.197 22 G HA3 -0.204 3.819 3.960 0.104 0.000 0.197 22 G C 0.179 175.135 174.900 0.094 0.000 1.017 22 G CA -0.265 44.900 45.100 0.108 0.000 0.713 22 G HN -0.125 8.111 8.290 0.075 0.099 0.481 23 T N 6.174 120.761 114.554 0.055 0.000 3.162 23 T HA -0.062 4.319 4.350 0.050 0.000 0.264 23 T C -0.779 173.950 174.700 0.049 0.000 0.959 23 T CA 1.664 63.791 62.100 0.044 0.000 1.118 23 T CB -1.522 67.357 68.868 0.019 0.000 0.979 23 T HN 0.136 8.746 8.240 0.041 -0.346 0.679 24 V N 7.461 127.413 119.914 0.063 0.000 2.498 24 V HA 0.182 4.488 4.120 0.064 -0.148 0.279 24 V C -2.046 174.080 176.094 0.053 0.000 1.048 24 V CA -1.294 61.043 62.300 0.061 0.000 0.967 24 V CB 1.792 33.651 31.823 0.061 0.000 0.988 24 V HN -0.043 8.169 8.190 0.075 0.022 0.473 25 D N 7.564 127.999 120.400 0.058 0.000 2.493 25 D HA 0.288 4.955 4.640 0.045 0.000 0.239 25 D C -0.902 175.450 176.300 0.086 0.000 1.049 25 D CA -1.887 52.147 54.000 0.057 0.000 1.008 25 D CB 3.120 43.947 40.800 0.046 0.000 1.398 25 D HN -0.124 8.285 8.370 0.064 0.000 0.513 26 G N -1.690 107.164 108.800 0.090 0.000 3.213 26 G HA2 0.101 4.240 3.960 0.153 0.000 0.263 26 G HA3 0.101 4.276 3.960 0.108 -0.150 0.263 26 G C -0.733 174.308 174.900 0.235 0.000 0.829 26 G CA -0.385 44.804 45.100 0.147 0.000 1.983 26 G HN 0.500 8.824 8.290 0.056 0.000 0.616 27 T N 3.765 118.411 114.554 0.153 0.000 2.853 27 T HA -0.082 4.318 4.350 0.083 0.000 0.298 27 T C -0.261 174.462 174.700 0.038 0.000 0.978 27 T CA 1.421 63.582 62.100 0.101 0.000 1.152 27 T CB 0.801 69.727 68.868 0.097 0.000 0.914 27 T HN -0.380 7.875 8.240 0.142 0.070 0.539 28 R N 4.940 125.352 120.500 -0.147 0.000 4.071 28 R HA 0.027 4.049 4.340 -0.530 0.000 0.220 28 R C -1.601 174.690 176.300 -0.014 0.000 1.614 28 R CA -0.476 55.426 56.100 -0.328 0.000 1.505 28 R CB -1.406 28.504 30.300 -0.650 0.000 1.384 28 R HN 0.346 8.525 8.270 -0.151 0.000 0.758 29 D N 0.929 121.483 120.400 0.258 0.000 2.661 29 D HA 0.072 4.811 4.640 0.166 0.000 0.228 29 D C -1.274 175.140 176.300 0.189 0.000 1.210 29 D CA -0.417 53.702 54.000 0.198 0.000 0.826 29 D CB 2.823 43.676 40.800 0.088 0.000 1.542 29 D HN -0.490 8.075 8.370 0.419 0.056 0.447 30 R N 1.215 121.752 120.500 0.063 0.000 2.616 30 R HA 0.313 4.593 4.340 -0.100 0.000 0.427 30 R C -0.534 175.751 176.300 -0.025 0.000 1.030 30 R CA -0.374 55.689 56.100 -0.062 0.000 1.133 30 R CB -0.388 29.811 30.300 -0.169 0.000 1.444 30 R HN 0.200 8.514 8.270 0.072 0.000 0.578 31 S N 0.464 116.169 115.700 0.010 0.000 2.427 31 S HA -0.069 4.403 4.470 0.003 0.000 0.224 31 S C 0.086 174.698 174.600 0.019 0.000 1.047 31 S CA 2.702 60.909 58.200 0.011 0.000 0.953 31 S CB 0.784 63.993 63.200 0.016 0.000 0.824 31 S HN -0.223 8.590 8.310 0.028 -0.486 0.502 32 D N 2.232 122.653 120.400 0.036 0.000 2.232 32 D HA 0.102 4.775 4.640 0.056 0.000 0.242 32 D C -0.936 175.412 176.300 0.081 0.000 1.093 32 D CA -0.545 53.494 54.000 0.065 0.000 0.845 32 D CB 1.524 42.369 40.800 0.075 0.000 1.124 32 D HN -0.511 8.184 8.370 0.039 -0.302 0.467 33 Q N 4.188 124.027 119.800 0.064 0.000 2.736 33 Q HA -0.142 4.189 4.340 -0.016 0.000 0.234 33 Q C -0.760 175.219 176.000 -0.035 0.000 1.354 33 Q CA 0.856 56.660 55.803 0.001 0.000 0.891 33 Q CB -0.905 27.808 28.738 -0.041 0.000 1.665 33 Q HN 0.531 8.838 8.270 0.061 0.000 0.563 34 H N -0.543 118.517 119.070 -0.017 0.000 3.124 34 H HA 0.198 4.745 4.556 -0.016 0.000 0.250 34 H C -1.382 173.945 175.328 -0.001 0.000 1.184 34 H CA -0.206 55.837 56.048 -0.008 0.000 1.013 34 H CB 2.749 32.513 29.762 0.004 0.000 1.891 34 H HN 0.297 8.602 8.280 0.104 0.038 0.687 35 I N -5.024 115.577 120.570 0.050 0.000 3.176 35 I HA 0.451 4.875 4.170 0.078 -0.208 0.339 35 I C -2.338 173.768 176.117 -0.019 0.000 1.505 35 I CA -1.912 59.414 61.300 0.043 0.000 0.969 35 I CB -0.640 37.396 38.000 0.060 0.000 1.636 35 I HN -0.626 7.591 8.210 0.011 0.000 0.523 36 Q N -0.935 118.836 119.800 -0.048 0.000 2.289 36 Q HA 0.209 4.514 4.340 -0.058 0.000 0.270 36 Q C -2.130 173.816 176.000 -0.090 0.000 1.038 36 Q CA -1.747 54.013 55.803 -0.072 0.000 0.812 36 Q CB 3.325 32.008 28.738 -0.091 0.000 1.300 36 Q HN -0.762 7.416 8.270 -0.055 0.058 0.427 37 L N -3.957 117.212 121.223 -0.089 0.000 2.354 37 L HA 0.465 4.730 4.340 -0.126 0.000 0.264 37 L C -1.296 175.511 176.870 -0.105 0.000 1.008 37 L CA -1.678 53.097 54.840 -0.109 0.000 0.819 37 L CB 2.530 44.522 42.059 -0.112 0.000 1.339 37 L HN 0.170 8.248 8.230 -0.076 0.106 0.420 38 Q N 0.634 120.368 119.800 -0.110 0.000 3.027 38 Q HA 0.146 4.434 4.340 -0.087 0.000 0.260 38 Q C -0.923 175.045 176.000 -0.054 0.000 1.379 38 Q CA -1.734 54.018 55.803 -0.086 0.000 1.038 38 Q CB -0.905 27.780 28.738 -0.088 0.000 1.578 38 Q HN 0.635 8.690 8.270 -0.130 0.137 0.571 39 L N 6.941 128.124 121.223 -0.066 0.000 2.410 39 L HA 0.477 5.025 4.340 -0.059 -0.243 0.273 39 L C -1.522 175.338 176.870 -0.015 0.000 1.144 39 L CA -0.115 54.687 54.840 -0.064 0.000 0.863 39 L CB 0.962 42.950 42.059 -0.118 0.000 1.140 39 L HN -0.528 7.607 8.230 -0.077 0.048 0.463 40 S N 4.540 120.254 115.700 0.024 0.000 2.567 40 S HA 0.197 4.691 4.470 0.039 0.000 0.270 40 S C -2.343 172.309 174.600 0.086 0.000 1.152 40 S CA -0.855 57.373 58.200 0.046 0.000 0.835 40 S CB 3.935 67.154 63.200 0.032 0.000 1.115 40 S HN -0.280 8.054 8.310 0.041 0.000 0.459 41 A N 2.923 125.792 122.820 0.082 0.000 2.437 41 A HA 0.072 4.584 4.320 0.131 -0.113 0.303 41 A C 0.217 177.853 177.584 0.086 0.000 1.324 41 A CA -0.072 52.025 52.037 0.100 0.000 0.983 41 A CB -0.518 18.533 19.000 0.086 0.000 1.142 41 A HN 0.550 8.739 8.150 0.065 0.000 0.541 42 E N 4.407 124.675 120.200 0.113 0.000 2.028 42 E HA -0.160 4.209 4.350 0.033 0.000 0.190 42 E C 0.378 177.009 176.600 0.053 0.000 0.984 42 E CA 1.439 57.879 56.400 0.066 0.000 0.800 42 E CB 0.642 30.375 29.700 0.055 0.000 0.758 42 E HN 0.559 9.021 8.360 0.171 0.000 0.448 43 S N -1.282 114.465 115.700 0.079 0.000 2.726 43 S HA 0.168 4.662 4.470 0.040 0.000 0.308 43 S C -0.832 173.806 174.600 0.063 0.000 1.115 43 S CA -1.394 56.841 58.200 0.059 0.000 0.965 43 S CB 2.153 65.388 63.200 0.059 0.000 1.145 43 S HN -0.368 8.013 8.310 0.119 0.000 0.532 44 V N 1.501 121.444 119.914 0.048 0.000 2.519 44 V HA -0.368 3.778 4.120 0.044 0.000 0.258 44 V C 0.561 176.689 176.094 0.057 0.000 0.989 44 V CA 1.459 63.786 62.300 0.045 0.000 1.170 44 V CB -0.715 31.127 31.823 0.033 0.000 1.066 44 V HN 0.327 8.540 8.190 0.039 0.000 0.469 45 G N 7.958 116.800 108.800 0.069 0.000 2.241 45 G HA2 -0.374 3.636 3.960 0.084 0.000 0.244 45 G HA3 -0.374 3.628 3.960 0.071 0.000 0.244 45 G C -1.300 173.669 174.900 0.116 0.000 0.998 45 G CA -0.082 45.068 45.100 0.083 0.000 0.621 45 G HN 0.182 8.513 8.290 0.068 0.000 0.519 46 E N 3.242 123.513 120.200 0.117 0.000 2.052 46 E HA 0.449 5.059 4.350 0.151 -0.170 0.283 46 E C -0.671 176.047 176.600 0.195 0.000 1.071 46 E CA -0.762 55.728 56.400 0.150 0.000 0.851 46 E CB 0.358 30.144 29.700 0.142 0.000 1.066 46 E HN -0.457 7.742 8.360 0.099 0.220 0.396 47 V N 1.034 121.076 119.914 0.213 0.000 2.532 47 V HA 0.692 5.100 4.120 0.202 -0.168 0.295 47 V C -1.634 174.587 176.094 0.212 0.000 1.041 47 V CA -2.440 59.982 62.300 0.204 0.000 0.926 47 V CB 1.562 33.485 31.823 0.167 0.000 0.992 47 V HN 1.057 9.275 8.190 0.225 0.107 0.457 48 Y N 3.995 124.336 120.300 0.068 0.000 2.446 48 Y HA 0.477 5.283 4.550 0.170 -0.154 0.338 48 Y C -0.764 175.141 175.900 0.009 0.000 1.055 48 Y CA -1.435 56.716 58.100 0.085 0.000 1.101 48 Y CB 4.468 42.972 38.460 0.074 0.000 1.221 48 Y HN 0.504 8.950 8.280 0.277 0.000 0.460 49 I N 3.975 124.599 120.570 0.091 0.000 2.371 49 I HA 0.167 4.295 4.170 -0.071 0.000 0.282 49 I C -2.183 173.966 176.117 0.053 0.000 1.031 49 I CA -1.096 60.186 61.300 -0.029 0.000 1.180 49 I CB 0.101 37.983 38.000 -0.197 0.000 1.336 49 I HN -0.007 8.243 8.210 0.066 0.000 0.467 50 K N 5.760 126.169 120.400 0.015 0.000 2.579 50 K HA 0.475 4.751 4.320 -0.073 0.000 0.250 50 K C -0.562 175.899 176.600 -0.231 0.000 0.952 50 K CA -1.584 54.646 56.287 -0.096 0.000 0.857 50 K CB 1.634 34.119 32.500 -0.025 0.000 1.123 50 K HN 0.223 8.469 8.250 -0.008 0.000 0.433 51 S N 8.568 124.115 115.700 -0.255 0.000 4.069 51 S HA 0.322 4.681 4.470 -0.184 0.000 0.192 51 S C 0.780 175.198 174.600 -0.303 0.000 1.441 51 S CA -1.390 56.676 58.200 -0.223 0.000 0.994 51 S CB -2.414 60.698 63.200 -0.147 0.000 1.456 51 S HN 0.685 8.860 8.310 -0.226 0.000 0.458 52 T N 2.174 116.513 114.554 -0.357 0.000 2.529 52 T HA -0.329 3.734 4.350 -0.479 0.000 0.261 52 T C 1.195 175.774 174.700 -0.201 0.000 1.110 52 T CA 3.721 65.619 62.100 -0.337 0.000 1.192 52 T CB -0.110 68.615 68.868 -0.238 0.000 0.864 52 T HN -0.214 7.757 8.240 -0.321 0.076 0.407 53 E N 0.901 121.004 120.200 -0.161 0.000 2.515 53 E HA 0.023 4.305 4.350 -0.114 0.000 0.315 53 E C -1.020 175.483 176.600 -0.161 0.000 1.523 53 E CA 0.807 57.127 56.400 -0.133 0.000 1.704 53 E CB -2.235 27.399 29.700 -0.111 0.000 1.395 53 E HN 0.213 8.477 8.360 -0.161 0.000 0.490 54 T N -3.554 110.881 114.554 -0.198 0.000 3.704 54 T HA 0.006 4.154 4.350 -0.337 0.000 0.314 54 T C -1.209 173.284 174.700 -0.346 0.000 0.871 54 T CA 0.930 62.849 62.100 -0.302 0.000 1.055 54 T CB 1.325 70.030 68.868 -0.271 0.000 1.091 54 T HN 0.238 8.288 8.240 -0.184 0.080 0.619 55 G N 1.345 110.024 108.800 -0.203 0.000 3.341 55 G HA2 0.201 4.129 3.960 -0.052 0.000 0.186 55 G HA3 0.201 4.126 3.960 -0.058 0.000 0.186 55 G C -2.837 172.015 174.900 -0.079 0.000 1.430 55 G CA 0.367 45.409 45.100 -0.098 0.000 0.961 55 G HN 0.305 8.356 8.290 -0.200 0.119 0.767 56 Q N -1.006 118.747 119.800 -0.078 0.000 2.857 56 Q HA 0.154 4.437 4.340 -0.094 0.000 0.319 56 Q C -1.995 173.927 176.000 -0.130 0.000 0.963 56 Q CA -1.674 54.095 55.803 -0.056 0.000 0.770 56 Q CB 1.531 30.322 28.738 0.088 0.000 1.492 56 Q HN -0.498 7.734 8.270 -0.064 0.000 0.493 57 Y N -2.294 118.035 120.300 0.048 0.000 2.310 57 Y HA -0.051 4.532 4.550 0.055 0.000 0.326 57 Y C -0.261 175.670 175.900 0.051 0.000 1.151 57 Y CA 0.994 59.128 58.100 0.057 0.000 1.195 57 Y CB 0.883 39.384 38.460 0.069 0.000 1.210 57 Y HN 0.228 8.728 8.280 0.366 0.000 0.483 58 L N 0.185 121.516 121.223 0.179 0.000 2.418 58 L HA -0.105 4.333 4.340 0.040 -0.074 0.265 58 L C -1.340 175.532 176.870 0.004 0.000 1.143 58 L CA 0.438 55.317 54.840 0.064 0.000 0.809 58 L CB 0.728 42.807 42.059 0.032 0.000 1.124 58 L HN -0.143 8.209 8.230 0.203 0.000 0.456 59 A N 0.584 123.271 122.820 -0.221 0.000 2.969 59 A HA 0.286 4.493 4.320 -0.189 0.000 0.303 59 A C -1.949 175.166 177.584 -0.782 0.000 1.198 59 A CA -0.249 51.558 52.037 -0.384 0.000 0.819 59 A CB 1.172 19.992 19.000 -0.298 0.000 1.385 59 A HN 0.889 8.735 8.150 -0.295 0.127 0.479 60 M N 0.363 119.761 119.600 -0.337 0.000 2.245 60 M HA -0.262 4.162 4.480 -0.223 -0.077 0.335 60 M C 0.616 176.827 176.300 -0.149 0.000 1.155 60 M CA 0.154 55.334 55.300 -0.201 0.000 1.055 60 M CB 0.243 32.872 32.600 0.048 0.000 1.670 60 M HN -0.349 7.849 8.290 -0.153 0.000 0.447 61 D N 3.517 123.945 120.400 0.046 0.000 2.522 61 D HA 0.190 4.998 4.640 0.280 0.000 0.218 61 D C -0.322 176.039 176.300 0.100 0.000 1.149 61 D CA 0.076 54.215 54.000 0.231 0.000 0.981 61 D CB 0.179 41.209 40.800 0.384 0.000 1.041 61 D HN 1.020 9.320 8.370 0.074 0.115 0.518 62 T N 2.809 117.432 114.554 0.116 0.000 4.252 62 T HA -0.519 4.224 4.350 0.358 -0.179 0.331 62 T C -0.294 174.123 174.700 -0.471 0.000 0.771 62 T CA 1.154 63.260 62.100 0.010 0.000 1.939 62 T CB -1.929 66.990 68.868 0.086 0.000 1.907 62 T HN 0.327 8.760 8.240 0.176 -0.088 0.892 63 D N -0.960 119.278 120.400 -0.269 0.000 3.737 63 D HA -0.555 4.088 4.640 0.005 0.000 0.202 63 D C 1.266 177.417 176.300 -0.248 0.000 1.425 63 D CA 3.698 57.580 54.000 -0.197 0.000 2.310 63 D CB -0.846 39.824 40.800 -0.216 0.000 1.268 63 D HN 0.126 8.634 8.370 -0.036 -0.159 0.410 64 G N 0.205 108.786 108.800 -0.364 0.000 2.703 64 G HA2 -0.359 3.244 3.960 -0.623 0.000 0.222 64 G HA3 -0.359 3.437 3.960 -0.273 0.000 0.222 64 G C -0.406 174.372 174.900 -0.202 0.000 1.183 64 G CA 1.981 46.855 45.100 -0.378 0.000 0.775 64 G HN 0.346 8.322 8.290 -0.349 0.105 0.615 65 L N -0.297 120.881 121.223 -0.075 0.000 2.341 65 L HA 0.295 4.618 4.340 -0.029 0.000 0.278 65 L C -1.717 175.196 176.870 0.072 0.000 1.005 65 L CA -0.762 54.083 54.840 0.008 0.000 0.818 65 L CB 2.092 44.186 42.059 0.058 0.000 1.259 65 L HN -0.643 7.558 8.230 -0.048 0.000 0.418 66 L N 2.064 123.325 121.223 0.062 0.000 2.275 66 L HA 0.283 4.639 4.340 0.027 0.000 0.288 66 L C -1.591 175.365 176.870 0.143 0.000 1.046 66 L CA -0.418 54.457 54.840 0.059 0.000 0.805 66 L CB 0.058 42.128 42.059 0.020 0.000 1.193 66 L HN -0.114 8.137 8.230 0.036 0.000 0.426 67 Y N -1.688 118.636 120.300 0.041 0.000 2.744 67 Y HA 0.391 4.959 4.550 0.030 0.000 0.330 67 Y C -2.180 173.757 175.900 0.061 0.000 1.263 67 Y CA -1.742 56.382 58.100 0.040 0.000 1.065 67 Y CB 2.856 41.336 38.460 0.035 0.000 1.306 67 Y HN -0.054 8.132 8.280 -0.158 0.000 0.459 68 G N -3.144 105.855 108.800 0.332 0.000 2.633 68 G HA2 0.174 4.215 3.960 0.094 0.000 0.299 68 G HA3 0.174 4.246 3.960 0.104 -0.049 0.299 68 G C -2.572 172.488 174.900 0.267 0.000 1.501 68 G CA 0.536 45.755 45.100 0.199 0.000 0.887 68 G HN -0.310 8.273 8.290 0.489 0.000 0.561 69 S N 0.817 116.669 115.700 0.254 0.000 6.757 69 S HA -0.143 4.433 4.470 0.178 0.000 0.075 69 S C 1.155 175.874 174.600 0.199 0.000 1.317 69 S CA 1.440 59.763 58.200 0.206 0.000 1.266 69 S CB 0.007 63.312 63.200 0.175 0.000 1.612 69 S HN -0.000 8.459 8.310 0.249 0.000 0.531 70 Q N 2.665 122.583 119.800 0.196 0.000 1.917 70 Q HA -0.115 4.295 4.340 0.117 0.000 0.205 70 Q C -0.303 175.766 176.000 0.114 0.000 0.988 70 Q CA 2.038 57.927 55.803 0.143 0.000 0.851 70 Q CB 0.254 29.073 28.738 0.136 0.000 0.916 70 Q HN 0.380 8.797 8.270 0.245 0.000 0.424 71 T N -6.825 107.793 114.554 0.107 0.000 2.916 71 T HA 0.321 4.647 4.350 -0.040 0.000 0.305 71 T C -2.140 172.586 174.700 0.043 0.000 1.119 71 T CA -2.659 59.455 62.100 0.024 0.000 1.008 71 T CB 1.368 70.234 68.868 -0.003 0.000 1.129 71 T HN -0.628 7.700 8.240 0.147 0.000 0.480 72 P HA 0.190 5.001 4.420 0.184 -0.281 0.237 72 P C -0.994 176.379 177.300 0.122 0.000 1.788 72 P CA -1.092 62.080 63.100 0.120 0.000 1.061 72 P CB -1.207 30.558 31.700 0.108 0.000 1.967 73 N N 2.183 120.921 118.700 0.064 0.000 2.381 73 N HA -0.218 4.544 4.740 0.038 0.000 0.241 73 N C 1.503 177.045 175.510 0.053 0.000 1.279 73 N CA 0.035 53.110 53.050 0.042 0.000 0.896 73 N CB 1.653 40.150 38.487 0.016 0.000 1.118 73 N HN -0.443 7.915 8.380 0.041 0.047 0.438 74 E N 2.480 122.702 120.200 0.038 0.000 2.208 74 E HA -0.369 4.057 4.350 0.127 0.000 0.202 74 E C 2.204 178.721 176.600 -0.139 0.000 1.014 74 E CA 3.294 59.700 56.400 0.010 0.000 0.819 74 E CB -0.391 29.297 29.700 -0.019 0.000 0.735 74 E HN 0.645 9.021 8.360 0.027 0.000 0.469 75 E N -1.252 118.872 120.200 -0.126 0.000 2.233 75 E HA -0.339 3.917 4.350 -0.158 0.000 0.199 75 E C 0.602 176.955 176.600 -0.412 0.000 1.004 75 E CA 2.769 59.065 56.400 -0.174 0.000 0.819 75 E CB -1.041 28.625 29.700 -0.057 0.000 0.738 75 E HN 0.144 8.442 8.360 -0.062 0.025 0.478 76 C N -2.261 116.807 119.300 -0.387 0.000 2.576 76 C HA -0.067 4.285 4.460 -0.179 0.000 0.267 76 C C -1.257 173.016 174.990 -1.194 0.000 1.364 76 C CA -1.169 57.552 59.018 -0.494 0.000 1.723 76 C CB 0.003 27.633 27.740 -0.183 0.000 1.778 76 C HN 0.320 8.242 8.230 -0.216 0.178 0.572 77 L N -2.314 118.217 121.223 -1.153 0.000 2.260 77 L HA 0.362 4.012 4.340 -1.150 0.000 0.289 77 L C -2.359 174.016 176.870 -0.826 0.000 1.057 77 L CA -0.493 53.813 54.840 -0.890 0.000 0.811 77 L CB -0.841 41.072 42.059 -0.244 0.000 1.184 77 L HN -0.070 7.496 8.230 -0.791 0.190 0.429 78 F N 2.197 122.056 119.950 -0.151 0.000 2.563 78 F HA 0.618 5.350 4.527 0.048 -0.176 0.316 78 F C -1.448 174.408 175.800 0.092 0.000 1.076 78 F CA -2.065 55.944 58.000 0.015 0.000 0.921 78 F CB 4.045 43.070 39.000 0.042 0.000 1.209 78 F HN 0.316 8.590 8.300 -0.045 0.000 0.462 79 L N 1.956 123.355 121.223 0.294 0.000 2.319 79 L HA 0.478 5.146 4.340 0.177 -0.222 0.280 79 L C -0.629 176.386 176.870 0.241 0.000 1.099 79 L CA -0.927 54.038 54.840 0.209 0.000 0.828 79 L CB 1.453 43.593 42.059 0.135 0.000 1.150 79 L HN 1.124 9.404 8.230 0.309 0.135 0.442 80 E N 9.133 129.463 120.200 0.217 0.000 2.265 80 E HA -0.069 4.458 4.350 0.295 0.000 0.272 80 E C -1.174 175.449 176.600 0.039 0.000 1.067 80 E CA 0.948 57.463 56.400 0.192 0.000 0.900 80 E CB 0.599 30.419 29.700 0.200 0.000 1.017 80 E HN 0.840 9.190 8.360 0.188 0.122 0.431 81 R N 6.756 127.206 120.500 -0.082 0.000 2.807 81 R HA 0.341 4.648 4.340 -0.054 0.000 0.276 81 R C -2.369 173.837 176.300 -0.156 0.000 0.979 81 R CA -2.023 54.016 56.100 -0.102 0.000 0.928 81 R CB 3.334 33.567 30.300 -0.112 0.000 1.191 81 R HN 1.032 9.086 8.270 -0.192 0.101 0.471 82 L N 2.713 123.878 121.223 -0.097 0.000 2.362 82 L HA 0.476 4.746 4.340 -0.118 0.000 0.271 82 L C -1.017 175.820 176.870 -0.055 0.000 1.002 82 L CA -1.043 53.746 54.840 -0.085 0.000 0.818 82 L CB 2.701 44.727 42.059 -0.056 0.000 1.298 82 L HN 0.171 8.360 8.230 -0.069 0.000 0.420 83 E N 1.965 122.144 120.200 -0.035 0.000 2.195 83 E HA 0.234 4.582 4.350 -0.004 0.000 0.271 83 E C 0.216 176.827 176.600 0.018 0.000 0.923 83 E CA -1.797 54.604 56.400 0.002 0.000 0.790 83 E CB 2.969 32.685 29.700 0.027 0.000 1.155 83 E HN -0.009 8.327 8.360 -0.040 0.000 0.402 84 E N 6.582 126.796 120.200 0.024 0.000 2.975 84 E HA -0.104 4.254 4.350 0.014 0.000 0.301 84 E C -0.835 175.789 176.600 0.041 0.000 1.554 84 E CA 0.296 56.710 56.400 0.024 0.000 1.716 84 E CB -2.466 27.246 29.700 0.020 0.000 1.365 84 E HN 0.512 8.886 8.360 0.023 0.000 0.469 85 N N 0.280 119.012 118.700 0.054 0.000 2.301 85 N HA -0.083 4.691 4.740 0.057 0.000 0.247 85 N C -1.037 174.441 175.510 -0.055 0.000 1.347 85 N CA 0.252 53.350 53.050 0.081 0.000 0.844 85 N CB 1.291 39.901 38.487 0.206 0.000 1.332 85 N HN 0.133 8.433 8.380 0.043 0.106 0.494 86 H N -1.886 117.050 119.070 -0.223 0.000 2.826 86 H HA -0.357 4.064 4.556 -0.225 0.000 0.306 86 H C -2.534 172.413 175.328 -0.635 0.000 1.235 86 H CA 1.692 57.508 56.048 -0.386 0.000 1.150 86 H CB -1.563 27.934 29.762 -0.441 0.000 1.409 86 H HN -0.253 8.025 8.280 -0.003 0.000 0.420 87 Y N -4.875 115.345 120.300 -0.134 0.000 2.571 87 Y HA 0.239 4.752 4.550 -0.199 -0.082 0.341 87 Y C -1.777 174.029 175.900 -0.157 0.000 1.076 87 Y CA -1.012 56.994 58.100 -0.156 0.000 1.029 87 Y CB 3.422 41.808 38.460 -0.122 0.000 1.308 87 Y HN -0.959 7.271 8.280 -0.083 0.000 0.461 88 N N 0.718 119.443 118.700 0.042 0.000 2.456 88 N HA 0.399 5.032 4.740 -0.178 0.000 0.296 88 N C -1.068 174.273 175.510 -0.281 0.000 1.102 88 N CA -0.481 52.474 53.050 -0.158 0.000 0.924 88 N CB 2.821 41.225 38.487 -0.138 0.000 1.186 88 N HN 1.167 9.503 8.380 0.145 0.131 0.492 89 T N 2.973 117.227 114.554 -0.499 0.000 2.861 89 T HA 0.442 4.692 4.350 -0.167 0.000 0.287 89 T C -1.567 172.792 174.700 -0.569 0.000 1.003 89 T CA -0.690 61.185 62.100 -0.374 0.000 0.977 89 T CB 2.459 71.198 68.868 -0.215 0.000 0.996 89 T HN 1.065 8.910 8.240 -0.491 0.100 0.448 90 Y N 4.359 124.787 120.300 0.212 0.000 2.326 90 Y HA 0.713 5.609 4.550 0.150 -0.257 0.329 90 Y C -0.322 175.760 175.900 0.302 0.000 0.973 90 Y CA -1.648 56.557 58.100 0.176 0.000 1.162 90 Y CB 2.086 40.543 38.460 -0.005 0.000 1.147 90 Y HN 0.537 8.966 8.280 0.248 0.000 0.456 91 I N 4.324 125.136 120.570 0.404 0.000 2.312 91 I HA 0.093 4.613 4.170 0.584 0.000 0.291 91 I C 0.013 176.425 176.117 0.492 0.000 1.031 91 I CA -0.828 60.734 61.300 0.436 0.000 1.293 91 I CB 1.159 39.292 38.000 0.221 0.000 1.403 91 I HN 0.818 9.108 8.210 0.314 0.109 0.484 92 S N 8.930 124.992 115.700 0.603 0.000 3.355 92 S HA -0.025 4.514 4.470 -0.137 -0.151 0.293 92 S C 1.229 175.896 174.600 0.112 0.000 1.197 92 S CA -0.286 58.071 58.200 0.262 0.000 1.117 92 S CB -2.080 61.348 63.200 0.380 0.000 1.587 92 S HN 0.482 9.205 8.310 0.688 0.000 0.536 93 K N 6.720 127.137 120.400 0.028 0.000 2.189 93 K HA -0.429 3.931 4.320 0.067 0.000 0.207 93 K C 2.330 178.899 176.600 -0.051 0.000 1.046 93 K CA 3.519 59.813 56.287 0.012 0.000 0.928 93 K CB -0.190 32.304 32.500 -0.010 0.000 0.720 93 K HN 0.168 8.402 8.250 0.016 0.026 0.458 94 K N -1.155 119.164 120.400 -0.136 0.000 2.218 94 K HA -0.245 3.945 4.320 -0.217 0.000 0.205 94 K C 1.212 177.583 176.600 -0.382 0.000 1.046 94 K CA 2.135 58.280 56.287 -0.237 0.000 0.933 94 K CB -0.144 32.205 32.500 -0.252 0.000 0.728 94 K HN -0.252 7.858 8.250 -0.195 0.022 0.454 95 H N -5.786 113.305 119.070 0.034 0.000 2.916 95 H HA 0.241 4.800 4.556 0.006 0.000 0.262 95 H C -0.611 174.749 175.328 0.055 0.000 1.178 95 H CA -0.552 55.537 56.048 0.069 0.000 1.090 95 H CB 1.761 31.665 29.762 0.236 0.000 1.657 95 H HN 0.352 8.533 8.280 0.111 0.166 0.601 96 A N 0.721 123.625 122.820 0.140 0.000 1.986 96 A HA -0.268 4.198 4.320 0.243 0.000 0.220 96 A C 1.710 179.316 177.584 0.037 0.000 1.171 96 A CA 3.138 55.259 52.037 0.141 0.000 0.640 96 A CB -0.324 18.747 19.000 0.118 0.000 0.811 96 A HN -0.369 7.683 8.150 0.094 0.155 0.451 97 E N -1.119 119.064 120.200 -0.028 0.000 2.171 97 E HA -0.309 4.008 4.350 -0.056 0.000 0.197 97 E C 1.525 178.026 176.600 -0.165 0.000 0.997 97 E CA 2.434 58.785 56.400 -0.082 0.000 0.810 97 E CB -0.619 29.023 29.700 -0.097 0.000 0.738 97 E HN 0.342 8.660 8.360 -0.026 0.027 0.467 98 K N -3.979 116.254 120.400 -0.279 0.000 2.410 98 K HA 0.069 4.113 4.320 -0.460 0.000 0.200 98 K C -1.026 175.235 176.600 -0.565 0.000 1.023 98 K CA -0.648 55.290 56.287 -0.582 0.000 1.149 98 K CB -0.028 31.752 32.500 -1.201 0.000 0.859 98 K HN -0.330 7.657 8.250 -0.201 0.142 0.514 99 N N -2.753 115.811 118.700 -0.227 0.000 2.735 99 N HA -0.393 4.482 4.740 0.146 -0.047 0.248 99 N C -2.056 173.425 175.510 -0.048 0.000 1.083 99 N CA 1.669 54.654 53.050 -0.107 0.000 0.703 99 N CB -1.139 37.091 38.487 -0.428 0.000 1.005 99 N HN 0.285 8.367 8.380 -0.121 0.225 0.550 100 W N -3.371 117.868 121.300 -0.101 0.000 2.349 100 W HA 0.167 4.531 4.660 -0.493 0.000 0.309 100 W C -0.829 175.715 176.519 0.042 0.000 1.083 100 W CA -2.565 54.660 57.345 -0.199 0.000 1.224 100 W CB -0.415 28.993 29.460 -0.087 0.000 1.256 100 W HN -0.904 7.362 8.180 0.172 0.017 0.461 101 F N 1.021 121.168 119.950 0.329 0.000 2.539 101 F HA 0.454 5.283 4.527 0.373 -0.078 0.328 101 F C -0.827 175.128 175.800 0.259 0.000 1.148 101 F CA -2.564 55.621 58.000 0.308 0.000 0.940 101 F CB 1.682 40.843 39.000 0.268 0.000 1.194 101 F HN -0.212 7.666 8.300 -0.704 0.000 0.438 102 V N 3.663 123.839 119.914 0.436 0.000 3.050 102 V HA -0.362 3.876 4.120 0.196 0.000 0.283 102 V C -1.338 174.966 176.094 0.350 0.000 1.384 102 V CA 1.383 63.845 62.300 0.269 0.000 1.419 102 V CB 0.904 32.690 31.823 -0.062 0.000 0.820 102 V HN 0.260 8.798 8.190 0.580 0.000 0.463 103 G N 5.805 114.722 108.800 0.195 0.000 2.719 103 G HA2 0.352 4.459 3.960 0.245 0.000 0.298 103 G HA3 0.352 4.313 3.960 0.001 0.000 0.298 103 G C -2.798 172.171 174.900 0.115 0.000 1.433 103 G CA -1.182 44.007 45.100 0.149 0.000 1.034 103 G HN -0.029 8.317 8.290 0.092 0.000 0.517 104 L N -2.019 119.312 121.223 0.180 0.000 2.303 104 L HA 0.609 4.982 4.340 0.055 0.000 0.266 104 L C -0.772 176.116 176.870 0.030 0.000 1.011 104 L CA -2.013 52.895 54.840 0.113 0.000 0.818 104 L CB 2.869 45.039 42.059 0.185 0.000 1.326 104 L HN -0.248 8.124 8.230 0.237 0.000 0.435 105 K N 0.673 121.070 120.400 -0.005 0.000 2.299 105 K HA 0.217 4.498 4.320 -0.065 0.000 0.268 105 K C 0.304 176.861 176.600 -0.073 0.000 1.075 105 K CA -1.731 54.525 56.287 -0.051 0.000 0.936 105 K CB 0.142 32.606 32.500 -0.060 0.000 1.228 105 K HN 0.770 8.884 8.250 0.003 0.138 0.454 106 K N 4.708 125.049 120.400 -0.097 0.000 2.107 106 K HA -0.530 3.739 4.320 -0.085 0.000 0.211 106 K C -0.604 175.750 176.600 -0.411 0.000 1.049 106 K CA 3.775 59.951 56.287 -0.186 0.000 0.927 106 K CB -0.033 32.359 32.500 -0.180 0.000 0.714 106 K HN 0.440 8.640 8.250 -0.082 0.000 0.452 107 N N -5.147 113.354 118.700 -0.332 0.000 2.453 107 N HA 0.032 4.517 4.740 -0.424 0.000 0.270 107 N C -0.996 174.431 175.510 -0.138 0.000 1.195 107 N CA -0.819 52.048 53.050 -0.305 0.000 0.902 107 N CB -1.799 36.547 38.487 -0.236 0.000 1.186 107 N HN -0.264 7.968 8.380 -0.229 0.011 0.510 108 G N -0.531 108.207 108.800 -0.103 0.000 2.920 108 G HA2 0.107 4.039 3.960 -0.047 0.000 0.215 108 G HA3 0.107 4.033 3.960 -0.056 0.000 0.215 108 G C -1.184 173.699 174.900 -0.029 0.000 1.523 108 G CA 0.128 45.194 45.100 -0.056 0.000 0.667 108 G HN 0.100 8.157 8.290 -0.117 0.162 1.029 109 S N -1.285 114.402 115.700 -0.022 0.000 2.438 109 S HA 0.001 4.481 4.470 0.017 0.000 0.287 109 S C -1.993 172.614 174.600 0.011 0.000 0.789 109 S CA 0.254 58.457 58.200 0.005 0.000 1.342 109 S CB 1.065 64.272 63.200 0.012 0.000 1.659 109 S HN 0.133 8.296 8.310 -0.036 0.125 0.428 110 C N 1.986 121.301 119.300 0.025 0.000 2.383 110 C HA 0.174 4.656 4.460 0.036 0.000 0.350 110 C C -1.181 173.818 174.990 0.015 0.000 1.173 110 C CA -0.899 58.134 59.018 0.026 0.000 1.645 110 C CB -1.170 26.579 27.740 0.014 0.000 2.221 110 C HN 0.522 8.771 8.230 0.031 0.000 0.528 111 K N 2.860 123.254 120.400 -0.010 0.000 2.675 111 K HA 0.065 4.430 4.320 -0.037 -0.067 0.274 111 K C -1.678 174.873 176.600 -0.083 0.000 1.444 111 K CA 0.302 56.568 56.287 -0.035 0.000 0.925 111 K CB -0.822 31.670 32.500 -0.014 0.000 1.401 111 K HN -0.097 8.145 8.250 -0.013 0.000 0.504 112 R N 0.822 121.248 120.500 -0.124 0.000 2.599 112 R HA 0.296 4.531 4.340 -0.174 0.000 0.451 112 R C 1.060 177.169 176.300 -0.319 0.000 0.988 112 R CA -1.170 54.821 56.100 -0.181 0.000 1.085 112 R CB 0.226 30.443 30.300 -0.137 0.000 1.452 112 R HN 0.216 8.419 8.270 -0.111 0.000 0.596 113 G N 2.649 111.202 108.800 -0.410 0.000 2.476 113 G HA2 -0.212 3.461 3.960 -0.669 0.000 0.218 113 G HA3 -0.212 3.352 3.960 -0.791 -0.079 0.218 113 G C -1.432 172.704 174.900 -1.274 0.000 1.164 113 G CA 3.034 47.666 45.100 -0.780 0.000 0.768 113 G HN 0.719 8.728 8.290 -0.303 0.099 0.560 114 P HA -0.127 3.869 4.420 -0.707 0.000 0.231 114 P C -0.655 176.438 177.300 -0.344 0.000 1.158 114 P CA 0.831 63.568 63.100 -0.604 0.000 0.763 114 P CB -0.221 31.322 31.700 -0.262 0.000 0.805 115 R N -4.300 115.976 120.500 -0.374 0.000 2.668 115 R HA 0.185 4.454 4.340 -0.118 0.000 0.435 115 R C -0.363 175.789 176.300 -0.247 0.000 1.059 115 R CA -0.853 55.120 56.100 -0.212 0.000 1.073 115 R CB -0.251 29.958 30.300 -0.152 0.000 1.401 115 R HN -0.106 7.660 8.270 -0.467 0.225 0.590 116 T N -3.301 111.017 114.554 -0.393 0.000 3.244 116 T HA 0.075 4.250 4.350 -0.293 0.000 0.254 116 T C -0.820 173.523 174.700 -0.596 0.000 1.024 116 T CA 0.038 61.890 62.100 -0.412 0.000 0.920 116 T CB 0.512 69.125 68.868 -0.425 0.000 1.042 116 T HN -0.391 7.424 8.240 -0.592 0.070 0.572 117 H N 2.089 120.927 119.070 -0.386 0.000 2.760 117 H HA 0.238 4.381 4.556 -0.689 0.000 0.301 117 H C -1.369 173.966 175.328 0.012 0.000 1.498 117 H CA -2.335 53.556 56.048 -0.261 0.000 1.525 117 H CB 2.891 32.671 29.762 0.030 0.000 1.771 117 H HN -0.742 7.404 8.280 -0.069 0.093 0.827 118 Y N -0.221 120.050 120.300 -0.047 0.000 2.644 118 Y HA -0.283 4.327 4.550 0.101 0.000 0.354 118 Y C -0.281 175.575 175.900 -0.073 0.000 1.166 118 Y CA 1.446 59.527 58.100 -0.032 0.000 1.591 118 Y CB -1.188 37.213 38.460 -0.098 0.000 1.346 118 Y HN 0.468 8.571 8.280 -0.294 0.000 0.497 119 G N 5.043 113.744 108.800 -0.165 0.000 4.109 119 G HA2 -0.002 3.901 3.960 -0.096 0.000 0.191 119 G HA3 -0.002 3.922 3.960 -0.060 0.000 0.191 119 G C -1.082 173.719 174.900 -0.166 0.000 1.163 119 G CA 0.755 45.783 45.100 -0.120 0.000 0.953 119 G HN -0.129 8.018 8.290 -0.239 0.000 0.502 120 Q N 1.710 121.408 119.800 -0.170 0.000 2.278 120 Q HA 0.299 4.543 4.340 -0.161 0.000 0.257 120 Q C 0.158 176.017 176.000 -0.235 0.000 0.928 120 Q CA -1.143 54.554 55.803 -0.177 0.000 0.932 120 Q CB 0.707 29.354 28.738 -0.152 0.000 1.221 120 Q HN -0.412 7.770 8.270 -0.147 0.000 0.434 121 K N 6.125 126.377 120.400 -0.247 0.000 2.365 121 K HA -0.222 3.901 4.320 -0.329 0.000 0.197 121 K C 1.323 177.703 176.600 -0.367 0.000 1.042 121 K CA 1.581 57.688 56.287 -0.301 0.000 0.987 121 K CB -0.430 31.914 32.500 -0.261 0.000 0.779 121 K HN 0.713 8.838 8.250 -0.208 0.000 0.484 122 A N -2.276 120.353 122.820 -0.318 0.000 2.139 122 A HA -0.136 3.962 4.320 -0.369 0.000 0.221 122 A C 1.912 179.118 177.584 -0.630 0.000 1.159 122 A CA 2.359 54.177 52.037 -0.366 0.000 0.662 122 A CB -1.011 17.857 19.000 -0.219 0.000 0.796 122 A HN 0.253 8.213 8.150 -0.249 0.040 0.463 123 I N -3.644 116.597 120.570 -0.548 0.000 2.614 123 I HA -0.251 3.423 4.170 -0.827 0.000 0.258 123 I C 0.088 175.631 176.117 -0.957 0.000 1.189 123 I CA 2.008 62.914 61.300 -0.658 0.000 1.462 123 I CB 0.114 38.054 38.000 -0.099 0.000 1.092 123 I HN -0.880 7.033 8.210 -0.376 0.071 0.442 124 L N 1.128 121.905 121.223 -0.743 0.000 2.375 124 L HA 0.099 4.340 4.340 -0.382 -0.131 0.276 124 L C -1.095 175.375 176.870 -0.667 0.000 1.162 124 L CA -1.255 53.231 54.840 -0.590 0.000 0.991 124 L CB -2.793 38.950 42.059 -0.525 0.000 1.315 124 L HN -0.181 7.506 8.230 -0.641 0.159 0.431 125 F N 2.118 122.001 119.950 -0.112 0.000 2.418 125 F HA -0.025 4.516 4.527 -0.126 -0.090 0.341 125 F C -0.849 174.988 175.800 0.061 0.000 1.120 125 F CA -0.277 57.696 58.000 -0.045 0.000 1.232 125 F CB 0.984 40.037 39.000 0.089 0.000 1.175 125 F HN 0.433 8.542 8.300 -0.318 0.000 0.569 126 L N 2.051 123.345 121.223 0.119 0.000 2.277 126 L HA 0.580 4.958 4.340 0.064 0.000 0.284 126 L C -2.386 174.417 176.870 -0.111 0.000 1.028 126 L CA -4.061 50.766 54.840 -0.023 0.000 0.835 126 L CB 2.717 44.681 42.059 -0.158 0.000 1.215 126 L HN 1.272 9.348 8.230 -0.048 0.125 0.425 127 P HA 0.419 5.046 4.420 0.094 -0.151 0.288 127 P C -1.265 176.071 177.300 0.061 0.000 1.267 127 P CA -1.170 61.965 63.100 0.058 0.000 0.815 127 P CB 1.263 33.011 31.700 0.080 0.000 0.989 128 L N 0.314 121.602 121.223 0.107 0.000 3.059 128 L HA 0.421 4.815 4.340 0.090 0.000 0.298 128 L C -1.479 175.428 176.870 0.060 0.000 1.304 128 L CA -1.844 53.059 54.840 0.105 0.000 0.855 128 L CB -0.106 42.057 42.059 0.172 0.000 1.266 128 L HN 0.635 8.830 8.230 0.119 0.107 0.572 129 P HA 0.116 4.541 4.420 0.008 0.000 0.281 129 P C -0.260 177.057 177.300 0.029 0.000 1.249 129 P CA -1.479 61.634 63.100 0.022 0.000 0.810 129 P CB 0.889 32.598 31.700 0.016 0.000 1.008 130 V N -0.597 119.331 119.914 0.024 0.000 2.287 130 V HA 0.116 4.274 4.120 0.065 0.000 0.246 130 V C -0.444 175.683 176.094 0.055 0.000 1.165 130 V CA -0.907 61.427 62.300 0.057 0.000 1.088 130 V CB -2.187 29.698 31.823 0.103 0.000 1.242 130 V HN 0.097 8.288 8.190 0.002 0.000 0.497 131 S N 7.742 123.473 115.700 0.052 0.000 2.617 131 S HA -0.028 4.464 4.470 0.036 0.000 0.255 131 S C 0.437 175.075 174.600 0.064 0.000 1.318 131 S CA 0.163 58.391 58.200 0.047 0.000 0.978 131 S CB 0.388 63.611 63.200 0.039 0.000 0.961 131 S HN -0.373 7.967 8.310 0.050 0.000 0.582 132 S N 1.477 117.209 115.700 0.053 0.000 2.514 132 S HA 0.139 4.655 4.470 0.077 0.000 0.179 132 S C -1.283 173.342 174.600 0.043 0.000 1.409 132 S CA -0.378 57.857 58.200 0.058 0.000 1.138 132 S CB -0.253 62.980 63.200 0.054 0.000 1.217 132 S HN 0.169 8.505 8.310 0.042 0.000 0.493 133 D N 0.000 120.424 120.400 0.040 0.000 6.856 133 D HA 0.000 4.656 4.640 0.027 0.000 0.175 133 D CA 0.000 54.018 54.000 0.030 0.000 0.868 133 D CB 0.000 40.817 40.800 0.029 0.000 0.688 133 D HN 0.000 8.348 8.370 0.046 0.050 0.683