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 1bld_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEGEITTLP ALPEDGGSGA FPPGHFKDPK RLYCKNGGFF LRIHPDGRVD DATA SEQUENCE GVREKSDPHI KLQLQAEERG VVSIKGVSAN RYLAMKEDGR LLASKSVTDE DATA SEQUENCE CFFFERLESN NYNTYRSRKY TSWYVALKRT GQYKLGSKTG PGQKAILFLP DATA SEQUENCE MSAKS 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 4.468 4.480 -0.020 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 A N 0.970 123.777 122.820 -0.022 0.000 2.239 2 A HA 0.015 4.320 4.320 -0.026 0.000 0.209 2 A C -0.309 177.256 177.584 -0.031 0.000 1.171 2 A CA 0.265 52.287 52.037 -0.025 0.000 0.768 2 A CB -0.082 18.905 19.000 -0.022 0.000 0.790 2 A HN -0.025 8.114 8.150 -0.019 0.000 0.478 3 E N -0.367 119.814 120.200 -0.032 0.000 2.558 3 E HA -0.282 4.045 4.350 -0.039 0.000 0.235 3 E C -0.091 176.479 176.600 -0.051 0.000 1.217 3 E CA 0.827 57.203 56.400 -0.039 0.000 0.955 3 E CB -1.113 28.565 29.700 -0.036 0.000 1.027 3 E HN 0.026 8.263 8.360 -0.028 0.107 0.491 4 G N 4.069 112.834 108.800 -0.059 0.000 2.344 4 G HA2 0.091 3.994 3.960 -0.096 0.000 0.282 4 G HA3 0.091 4.011 3.960 -0.066 0.000 0.282 4 G C -2.015 172.842 174.900 -0.071 0.000 1.281 4 G CA -0.477 44.579 45.100 -0.074 0.000 0.877 4 G HN -0.169 8.089 8.290 -0.053 0.000 0.494 5 E N 0.167 120.323 120.200 -0.073 0.000 2.226 5 E HA 0.035 4.347 4.350 -0.063 0.000 0.238 5 E C -0.113 176.460 176.600 -0.045 0.000 0.859 5 E CA 0.717 57.080 56.400 -0.062 0.000 1.114 5 E CB 0.907 30.569 29.700 -0.064 0.000 1.184 5 E HN 0.070 8.384 8.360 -0.077 0.000 0.517 6 I N -0.464 120.083 120.570 -0.039 0.000 2.752 6 I HA 0.199 4.351 4.170 -0.030 0.000 0.295 6 I C -1.378 174.722 176.117 -0.028 0.000 1.219 6 I CA -0.697 60.584 61.300 -0.030 0.000 1.030 6 I CB 1.719 39.703 38.000 -0.027 0.000 1.259 6 I HN -0.427 7.759 8.210 -0.040 0.000 0.423 7 T N 1.359 115.898 114.554 -0.024 0.000 0.541 7 T HA -0.255 4.083 4.350 -0.020 0.000 0.774 7 T C -0.796 173.888 174.700 -0.026 0.000 0.992 7 T CA 0.024 62.110 62.100 -0.022 0.000 4.077 7 T CB 0.691 69.547 68.868 -0.020 0.000 2.303 7 T HN 0.080 8.306 8.240 -0.023 0.000 0.398 8 T N 1.382 115.921 114.554 -0.025 0.000 2.849 8 T HA -0.086 4.246 4.350 -0.029 0.000 0.289 8 T C 0.001 174.683 174.700 -0.030 0.000 1.010 8 T CA 0.832 62.916 62.100 -0.027 0.000 1.161 8 T CB 0.540 69.394 68.868 -0.025 0.000 0.989 8 T HN 0.047 8.274 8.240 -0.022 0.000 0.523 9 L N 1.438 122.641 121.223 -0.034 0.000 2.298 9 L HA 0.137 4.458 4.340 -0.031 0.000 0.209 9 L C -1.323 175.526 176.870 -0.036 0.000 1.084 9 L CA 0.819 55.638 54.840 -0.034 0.000 0.816 9 L CB -1.077 40.959 42.059 -0.038 0.000 0.967 9 L HN 0.185 8.393 8.230 -0.036 0.000 0.460 10 P HA -0.046 4.349 4.420 -0.041 0.000 0.267 10 P C -1.362 175.917 177.300 -0.035 0.000 1.328 10 P CA 0.145 63.222 63.100 -0.037 0.000 0.990 10 P CB -1.338 30.340 31.700 -0.035 0.000 1.168 11 A N 4.801 127.598 122.820 -0.039 0.000 2.567 11 A HA 0.116 4.415 4.320 -0.035 0.000 0.291 11 A C -2.266 175.289 177.584 -0.048 0.000 1.048 11 A CA -0.218 51.796 52.037 -0.039 0.000 0.661 11 A CB 1.586 20.564 19.000 -0.035 0.000 1.288 11 A HN -0.039 8.086 8.150 -0.041 0.000 0.424 12 L N -3.231 117.963 121.223 -0.050 0.000 2.551 12 L HA 0.457 4.751 4.340 -0.076 0.000 0.248 12 L C -2.611 174.220 176.870 -0.064 0.000 1.509 12 L CA -1.615 53.187 54.840 -0.063 0.000 0.842 12 L CB -0.801 41.223 42.059 -0.058 0.000 1.087 12 L HN -0.090 8.115 8.230 -0.042 0.000 0.512 13 P HA 0.037 4.434 4.420 -0.038 0.000 0.271 13 P C -0.729 176.528 177.300 -0.073 0.000 1.233 13 P CA -0.578 62.487 63.100 -0.057 0.000 0.789 13 P CB 0.574 32.242 31.700 -0.053 0.000 0.951 14 E N -2.502 117.677 120.200 -0.035 0.000 2.369 14 E HA -0.308 4.054 4.350 0.021 0.000 0.165 14 E C -0.265 176.315 176.600 -0.033 0.000 1.622 14 E CA 0.597 56.990 56.400 -0.013 0.000 0.660 14 E CB -0.901 28.795 29.700 -0.006 0.000 1.085 14 E HN 0.134 8.484 8.360 -0.017 0.000 0.346 15 D N -2.176 118.212 120.400 -0.019 0.000 2.354 15 D HA -0.244 4.372 4.640 -0.041 0.000 0.216 15 D C 0.605 176.901 176.300 -0.007 0.000 0.970 15 D CA 1.356 55.343 54.000 -0.023 0.000 0.905 15 D CB 0.116 40.908 40.800 -0.013 0.000 0.903 15 D HN 0.326 8.690 8.370 -0.010 0.000 0.508 16 G N -1.458 107.354 108.800 0.020 0.000 2.684 16 G HA2 -0.160 3.833 3.960 0.055 0.000 0.107 16 G HA3 -0.160 3.821 3.960 0.035 0.000 0.107 16 G C -1.104 173.841 174.900 0.075 0.000 1.201 16 G CA 0.069 45.197 45.100 0.047 0.000 1.113 16 G HN -0.494 7.740 8.290 0.026 0.071 0.356 17 G N 0.936 109.768 108.800 0.054 0.000 2.246 17 G HA2 -0.183 3.802 3.960 0.041 0.000 0.273 17 G HA3 -0.183 3.814 3.960 0.060 0.000 0.273 17 G C -0.752 174.182 174.900 0.056 0.000 1.055 17 G CA -0.206 44.926 45.100 0.053 0.000 0.851 17 G HN -0.101 8.213 8.290 0.040 0.000 0.500 18 S N -2.648 113.085 115.700 0.055 0.000 3.310 18 S HA -0.205 4.301 4.470 0.060 0.000 0.431 18 S C -0.431 174.209 174.600 0.067 0.000 0.807 18 S CA 0.554 58.789 58.200 0.057 0.000 1.358 18 S CB -0.541 62.686 63.200 0.044 0.000 1.027 18 S HN 0.002 8.343 8.310 0.051 0.000 0.666 19 G N 0.732 109.585 108.800 0.089 0.000 1.837 19 G HA2 -0.104 3.918 3.960 0.104 0.000 0.207 19 G HA3 -0.104 3.894 3.960 0.063 0.000 0.207 19 G C -2.178 172.806 174.900 0.139 0.000 1.659 19 G CA -0.195 44.963 45.100 0.096 0.000 0.956 19 G HN -0.265 8.081 8.290 0.093 0.000 0.655 20 A N 2.941 125.858 122.820 0.162 0.000 1.827 20 A HA 0.370 4.815 4.320 0.208 0.000 0.196 20 A C -1.410 176.264 177.584 0.149 0.000 1.833 20 A CA 0.014 52.140 52.037 0.148 0.000 1.363 20 A CB 0.912 19.950 19.000 0.064 0.000 1.439 20 A HN -0.113 8.147 8.150 0.183 0.000 0.391 21 F N -0.480 119.569 119.950 0.165 0.000 2.220 21 F HA 0.120 4.784 4.527 0.229 0.000 0.290 21 F C -1.366 174.544 175.800 0.182 0.000 1.080 21 F CA -0.191 57.917 58.000 0.179 0.000 1.318 21 F CB -0.989 38.078 39.000 0.112 0.000 1.063 21 F HN -0.377 8.125 8.300 0.336 0.000 0.498 22 P HA 0.107 4.620 4.420 0.155 0.000 0.273 22 P C -2.290 175.141 177.300 0.217 0.000 1.250 22 P CA -1.511 61.709 63.100 0.199 0.000 0.793 22 P CB -0.644 31.130 31.700 0.124 0.000 1.011 23 P HA 0.009 4.591 4.420 0.269 0.000 0.265 23 P C -0.334 177.050 177.300 0.140 0.000 1.193 23 P CA 0.307 63.502 63.100 0.159 0.000 0.765 23 P CB 0.359 32.084 31.700 0.041 0.000 0.823 24 G N 2.551 111.445 108.800 0.155 0.000 4.491 24 G HA2 -0.000 3.882 3.960 -0.130 0.000 0.216 24 G HA3 -0.000 3.730 3.960 -0.383 0.000 0.216 24 G C -0.909 173.657 174.900 -0.557 0.000 0.705 24 G CA 0.497 45.455 45.100 -0.237 0.000 0.832 24 G HN 0.253 8.828 8.290 0.475 0.000 0.602 25 H N -2.100 117.009 119.070 0.065 0.000 3.566 25 H HA 0.320 4.828 4.556 -0.080 0.000 0.259 25 H C -0.802 174.334 175.328 -0.320 0.000 1.184 25 H CA -0.905 55.035 56.048 -0.180 0.000 1.107 25 H CB 1.821 31.393 29.762 -0.317 0.000 1.726 25 H HN 0.149 8.549 8.280 0.201 0.000 0.743 26 F N -0.194 119.825 119.950 0.114 0.000 2.713 26 F HA 0.153 4.743 4.527 0.105 0.000 0.294 26 F C 0.311 176.154 175.800 0.071 0.000 1.152 26 F CA -0.612 57.445 58.000 0.095 0.000 1.385 26 F CB -0.723 38.330 39.000 0.087 0.000 0.981 26 F HN -0.515 8.062 8.300 0.462 0.000 0.514 27 K N -1.582 118.919 120.400 0.168 0.000 2.284 27 K HA 0.020 4.418 4.320 0.130 0.000 0.198 27 K C -0.650 176.000 176.600 0.083 0.000 1.048 27 K CA 0.460 56.819 56.287 0.119 0.000 0.987 27 K CB 0.422 32.977 32.500 0.092 0.000 0.800 27 K HN -0.016 8.207 8.250 0.127 0.103 0.486 28 D N -0.737 119.701 120.400 0.063 0.000 2.269 28 D HA 0.378 5.041 4.640 0.037 0.000 0.244 28 D C -2.419 173.901 176.300 0.034 0.000 0.992 28 D CA -2.156 51.867 54.000 0.038 0.000 0.894 28 D CB 1.637 42.449 40.800 0.021 0.000 1.248 28 D HN -0.613 7.793 8.370 0.060 0.000 0.468 29 P HA -0.078 4.366 4.420 0.039 0.000 0.272 29 P C -1.260 176.053 177.300 0.022 0.000 1.248 29 P CA -0.089 63.026 63.100 0.026 0.000 0.799 29 P CB 0.733 32.440 31.700 0.011 0.000 0.997 30 K N -2.842 117.578 120.400 0.034 0.000 2.513 30 K HA 0.534 4.999 4.320 0.031 -0.126 0.251 30 K C -0.909 175.740 176.600 0.081 0.000 0.939 30 K CA -1.171 55.142 56.287 0.044 0.000 0.793 30 K CB 3.668 36.190 32.500 0.037 0.000 1.241 30 K HN -0.444 7.828 8.250 0.037 0.000 0.431 31 R N 3.573 124.143 120.500 0.117 0.000 2.267 31 R HA 0.114 4.559 4.340 0.176 0.000 0.319 31 R C -0.676 175.781 176.300 0.263 0.000 1.067 31 R CA -0.888 55.333 56.100 0.202 0.000 0.936 31 R CB 0.804 31.254 30.300 0.250 0.000 1.006 31 R HN -0.078 8.251 8.270 0.099 0.000 0.452 32 L N 4.680 126.060 121.223 0.263 0.000 2.385 32 L HA 0.103 4.624 4.340 0.302 0.000 0.285 32 L C -1.749 175.294 176.870 0.288 0.000 1.125 32 L CA -0.855 54.159 54.840 0.290 0.000 0.890 32 L CB -0.705 41.484 42.059 0.218 0.000 1.251 32 L HN 0.654 9.021 8.230 0.228 0.000 0.445 33 Y N 6.248 126.568 120.300 0.033 0.000 2.367 33 Y HA 0.123 4.163 4.550 -0.852 0.000 0.342 33 Y C -1.468 174.264 175.900 -0.281 0.000 0.979 33 Y CA -1.721 56.114 58.100 -0.441 0.000 1.161 33 Y CB 0.801 38.943 38.460 -0.529 0.000 1.155 33 Y HN -0.184 8.282 8.280 0.310 0.000 0.503 34 C N 9.272 127.998 119.300 -0.957 0.000 2.527 34 C HA 0.076 3.950 4.460 -0.976 0.000 0.396 34 C C 0.417 174.687 174.990 -1.201 0.000 1.289 34 C CA -0.339 58.096 59.018 -0.971 0.000 2.047 34 C CB 2.614 29.948 27.740 -0.676 0.000 2.568 34 C HN 0.874 8.537 8.230 -0.767 0.107 0.573 35 K N 7.271 127.192 120.400 -0.798 0.000 2.243 35 K HA -0.160 3.806 4.320 -0.591 0.000 0.201 35 K C -0.012 176.373 176.600 -0.359 0.000 1.051 35 K CA 1.830 57.802 56.287 -0.524 0.000 0.970 35 K CB 0.265 32.572 32.500 -0.321 0.000 0.755 35 K HN -0.124 7.707 8.250 -0.699 0.000 0.465 36 N N 1.006 119.495 118.700 -0.351 0.000 2.406 36 N HA -0.079 4.570 4.740 -0.152 0.000 0.265 36 N C -0.117 175.373 175.510 -0.033 0.000 1.203 36 N CA 0.807 53.746 53.050 -0.184 0.000 0.945 36 N CB -0.891 37.483 38.487 -0.189 0.000 1.165 36 N HN -0.641 7.440 8.380 -0.460 0.023 0.485 37 G N 2.697 111.514 108.800 0.027 0.000 2.162 37 G HA2 -0.353 3.693 3.960 0.144 0.000 0.260 37 G HA3 -0.353 3.907 3.960 0.500 0.000 0.260 37 G C -0.335 174.535 174.900 -0.050 0.000 0.976 37 G CA -0.063 45.165 45.100 0.213 0.000 0.655 37 G HN -0.110 8.165 8.290 -0.026 0.000 0.533 38 G N -0.298 108.405 108.800 -0.161 0.000 2.274 38 G HA2 -0.438 3.438 3.960 -0.451 0.000 0.251 38 G HA3 -0.438 3.496 3.960 -0.044 0.000 0.251 38 G C -1.497 173.114 174.900 -0.482 0.000 0.836 38 G CA 0.497 45.459 45.100 -0.230 0.000 1.246 38 G HN -0.630 7.378 8.290 -0.164 0.184 0.355 39 F N 0.323 120.128 119.950 -0.241 0.000 2.581 39 F HA 0.193 4.859 4.527 0.232 0.000 0.311 39 F C -1.902 173.820 175.800 -0.129 0.000 1.113 39 F CA -0.985 57.004 58.000 -0.018 0.000 0.935 39 F CB 3.975 42.962 39.000 -0.023 0.000 1.232 39 F HN -0.622 7.392 8.300 -0.478 0.000 0.445 40 F N 0.659 120.796 119.950 0.312 0.000 2.379 40 F HA 0.600 5.471 4.527 0.268 -0.184 0.332 40 F C -0.248 175.666 175.800 0.191 0.000 1.096 40 F CA -1.104 57.047 58.000 0.252 0.000 1.105 40 F CB 1.516 40.643 39.000 0.212 0.000 1.189 40 F HN 0.122 8.958 8.300 0.894 0.000 0.515 41 L N 1.346 122.756 121.223 0.312 0.000 2.395 41 L HA 0.173 4.737 4.340 0.175 -0.119 0.269 41 L C -1.359 175.588 176.870 0.129 0.000 1.133 41 L CA 0.092 55.047 54.840 0.191 0.000 0.812 41 L CB 1.735 43.883 42.059 0.148 0.000 1.125 41 L HN 0.031 8.452 8.230 0.317 0.000 0.452 42 R N 3.688 124.209 120.500 0.035 0.000 2.510 42 R HA 0.312 4.643 4.340 -0.014 0.000 0.287 42 R C -2.174 174.025 176.300 -0.169 0.000 1.084 42 R CA -0.879 55.182 56.100 -0.064 0.000 0.934 42 R CB 3.356 33.583 30.300 -0.122 0.000 1.201 42 R HN 0.326 8.615 8.270 0.031 0.000 0.431 43 I N 8.163 128.662 120.570 -0.118 0.000 2.291 43 I HA -0.039 4.078 4.170 -0.088 0.000 0.292 43 I C -0.838 175.213 176.117 -0.109 0.000 1.064 43 I CA -0.212 61.029 61.300 -0.097 0.000 1.269 43 I CB -0.326 37.643 38.000 -0.052 0.000 1.418 43 I HN 0.644 8.815 8.210 -0.064 0.000 0.485 44 H N 8.975 128.039 119.070 -0.011 0.000 2.771 44 H HA 0.069 4.577 4.556 -0.081 0.000 0.364 44 H C 0.148 175.466 175.328 -0.018 0.000 1.133 44 H CA 0.728 56.752 56.048 -0.040 0.000 1.423 44 H CB 0.155 29.890 29.762 -0.045 0.000 1.425 44 H HN -0.288 7.962 8.280 -0.050 0.000 0.606 45 P HA -0.204 4.266 4.420 0.082 0.000 0.219 45 P C -0.138 177.197 177.300 0.058 0.000 1.146 45 P CA 2.167 65.317 63.100 0.084 0.000 0.808 45 P CB 0.177 31.923 31.700 0.076 0.000 0.779 46 D N -6.066 114.369 120.400 0.058 0.000 2.371 46 D HA -0.195 4.455 4.640 0.017 0.000 0.234 46 D C 1.431 177.746 176.300 0.025 0.000 1.049 46 D CA -0.301 53.714 54.000 0.025 0.000 0.907 46 D CB -1.824 38.974 40.800 -0.003 0.000 0.891 46 D HN -0.059 8.332 8.370 0.082 0.028 0.531 47 G N 0.256 109.080 108.800 0.040 0.000 2.363 47 G HA2 -0.462 3.507 3.960 0.015 0.000 0.238 47 G HA3 -0.462 3.500 3.960 0.004 0.000 0.238 47 G C -0.014 174.889 174.900 0.005 0.000 1.062 47 G CA 0.069 45.178 45.100 0.016 0.000 0.629 47 G HN 0.176 8.278 8.290 0.060 0.224 0.514 48 R N 2.787 123.298 120.500 0.018 0.000 2.485 48 R HA -0.330 3.957 4.340 -0.087 0.000 0.304 48 R C -1.057 175.269 176.300 0.043 0.000 0.934 48 R CA 0.736 56.836 56.100 0.000 0.000 1.102 48 R CB -0.111 30.209 30.300 0.034 0.000 0.906 48 R HN -0.505 7.808 8.270 0.026 -0.027 0.407 49 V N 6.036 125.914 119.914 -0.061 0.000 2.432 49 V HA -0.050 4.064 4.120 -0.011 0.000 0.275 49 V C -0.981 175.158 176.094 0.075 0.000 1.043 49 V CA 0.153 62.439 62.300 -0.023 0.000 0.925 49 V CB 0.038 31.814 31.823 -0.079 0.000 0.985 49 V HN -0.016 8.061 8.190 -0.188 0.000 0.466 50 D N 5.109 125.566 120.400 0.094 0.000 3.158 50 D HA 0.159 4.915 4.640 0.192 0.000 0.314 50 D C -2.040 174.315 176.300 0.092 0.000 1.308 50 D CA -1.401 52.688 54.000 0.148 0.000 1.001 50 D CB 2.892 43.832 40.800 0.234 0.000 1.389 50 D HN 0.072 8.452 8.370 0.017 0.000 0.595 51 G N -4.196 104.665 108.800 0.102 0.000 2.696 51 G HA2 0.784 4.942 3.960 0.153 0.000 0.295 51 G HA3 0.784 4.808 3.960 0.143 0.022 0.295 51 G C -2.294 172.734 174.900 0.212 0.000 1.398 51 G CA -0.164 45.025 45.100 0.148 0.000 0.920 51 G HN 0.032 8.319 8.290 0.106 0.066 0.492 52 V N -4.221 115.883 119.914 0.317 0.000 3.087 52 V HA 0.576 4.915 4.120 0.364 0.000 0.306 52 V C -0.944 175.406 176.094 0.426 0.000 1.187 52 V CA -2.883 59.619 62.300 0.336 0.000 0.999 52 V CB 3.889 35.824 31.823 0.188 0.000 1.049 52 V HN 0.274 8.671 8.190 0.344 0.000 0.431 53 R N 0.510 121.222 120.500 0.354 0.000 2.119 53 R HA -0.112 4.469 4.340 0.401 0.000 0.222 53 R C 0.172 176.500 176.300 0.046 0.000 1.088 53 R CA 1.284 57.525 56.100 0.234 0.000 0.984 53 R CB 0.044 30.391 30.300 0.078 0.000 0.884 53 R HN 0.330 8.802 8.270 0.336 0.000 0.447 54 E N -0.958 119.255 120.200 0.021 0.000 2.481 54 E HA -0.165 4.133 4.350 -0.086 0.000 0.240 54 E C 1.189 177.648 176.600 -0.235 0.000 1.193 54 E CA 0.724 57.078 56.400 -0.077 0.000 0.955 54 E CB -1.389 28.300 29.700 -0.018 0.000 1.006 54 E HN -0.070 8.342 8.360 0.087 0.000 0.483 55 K N 3.607 123.746 120.400 -0.434 0.000 2.525 55 K HA -0.191 3.545 4.320 -0.974 0.000 0.192 55 K C -0.146 176.247 176.600 -0.346 0.000 1.029 55 K CA 1.682 57.538 56.287 -0.719 0.000 1.029 55 K CB -0.653 31.296 32.500 -0.919 0.000 0.814 55 K HN -0.081 7.958 8.250 -0.351 0.000 0.503 56 S N -3.521 112.057 115.700 -0.204 0.000 2.486 56 S HA -0.033 4.365 4.470 -0.119 0.000 0.220 56 S C 0.131 174.692 174.600 -0.065 0.000 1.011 56 S CA -0.228 57.903 58.200 -0.115 0.000 0.921 56 S CB 0.663 63.815 63.200 -0.080 0.000 0.785 56 S HN -0.578 7.533 8.310 -0.188 0.087 0.517 57 D N 5.651 126.021 120.400 -0.050 0.000 2.660 57 D HA -0.011 4.666 4.640 0.062 0.000 0.253 57 D C -0.537 175.789 176.300 0.043 0.000 1.256 57 D CA 0.732 54.751 54.000 0.031 0.000 0.914 57 D CB 0.475 41.297 40.800 0.037 0.000 1.137 57 D HN -0.860 7.323 8.370 -0.085 0.136 0.542 58 P HA -0.049 4.341 4.420 -0.050 0.000 0.242 58 P C -0.098 177.129 177.300 -0.122 0.000 1.198 58 P CA 1.123 64.195 63.100 -0.046 0.000 0.756 58 P CB -0.091 31.561 31.700 -0.080 0.000 0.911 59 H N -3.734 115.315 119.070 -0.035 0.000 2.562 59 H HA 0.042 4.575 4.556 -0.038 0.000 0.267 59 H C 1.097 176.399 175.328 -0.044 0.000 0.959 59 H CA 2.501 58.524 56.048 -0.042 0.000 1.204 59 H CB 0.414 30.144 29.762 -0.053 0.000 1.430 59 H HN -0.205 8.066 8.280 0.211 0.135 0.545 60 I N -5.920 114.692 120.570 0.071 0.000 3.334 60 I HA -0.022 4.188 4.170 0.067 0.000 0.282 60 I C -0.750 175.389 176.117 0.037 0.000 1.313 60 I CA 0.864 62.200 61.300 0.060 0.000 1.396 60 I CB -0.270 37.773 38.000 0.072 0.000 1.054 60 I HN -0.584 7.526 8.210 0.066 0.140 0.495 61 K N 2.563 122.962 120.400 -0.002 0.000 2.054 61 K HA -0.113 4.210 4.320 0.004 0.000 0.242 61 K C -1.192 175.395 176.600 -0.023 0.000 1.157 61 K CA -0.341 55.937 56.287 -0.015 0.000 1.079 61 K CB -1.254 31.219 32.500 -0.045 0.000 1.331 61 K HN -0.582 7.570 8.250 -0.018 0.087 0.317 62 L N 2.874 124.093 121.223 -0.007 0.000 2.292 62 L HA 0.173 4.551 4.340 -0.052 -0.068 0.284 62 L C -0.782 176.080 176.870 -0.014 0.000 1.065 62 L CA -1.123 53.700 54.840 -0.029 0.000 0.806 62 L CB 0.757 42.795 42.059 -0.035 0.000 1.175 62 L HN -0.081 8.140 8.230 0.016 0.019 0.431 63 Q N 3.795 123.578 119.800 -0.029 0.000 2.406 63 Q HA 0.165 4.522 4.340 0.028 0.000 0.242 63 Q C -1.540 174.487 176.000 0.046 0.000 1.036 63 Q CA -0.827 54.981 55.803 0.008 0.000 0.904 63 Q CB 0.701 29.433 28.738 -0.012 0.000 1.244 63 Q HN 0.518 8.659 8.270 -0.064 0.090 0.478 64 L N 7.094 128.377 121.223 0.100 0.000 2.379 64 L HA 0.327 4.876 4.340 0.129 -0.132 0.269 64 L C 0.024 177.033 176.870 0.231 0.000 1.084 64 L CA -0.458 54.482 54.840 0.167 0.000 0.802 64 L CB 1.588 43.779 42.059 0.220 0.000 1.175 64 L HN 0.131 8.421 8.230 0.099 0.000 0.448 65 Q N 0.106 120.033 119.800 0.212 0.000 2.379 65 Q HA 0.209 4.662 4.340 0.188 0.000 0.278 65 Q C -1.586 174.426 176.000 0.021 0.000 1.068 65 Q CA -1.793 54.099 55.803 0.148 0.000 0.816 65 Q CB 4.711 33.526 28.738 0.129 0.000 1.387 65 Q HN 0.124 8.513 8.270 0.198 0.000 0.413 66 A N 2.895 125.608 122.820 -0.178 0.000 2.304 66 A HA 0.189 4.349 4.320 -0.267 0.000 0.301 66 A C -0.863 176.648 177.584 -0.122 0.000 1.132 66 A CA -1.112 50.742 52.037 -0.307 0.000 0.819 66 A CB 1.258 19.885 19.000 -0.621 0.000 1.094 66 A HN 0.366 8.423 8.150 -0.155 0.000 0.492 67 E N 1.249 121.390 120.200 -0.098 0.000 2.343 67 E HA 0.161 4.470 4.350 -0.068 0.000 0.278 67 E C -1.027 175.499 176.600 -0.124 0.000 0.910 67 E CA -0.750 55.600 56.400 -0.083 0.000 0.757 67 E CB 3.699 33.373 29.700 -0.043 0.000 1.218 67 E HN -0.104 8.191 8.360 -0.108 0.000 0.435 68 E N 0.906 121.036 120.200 -0.117 0.000 3.287 68 E HA -0.412 3.881 4.350 -0.094 0.000 0.405 68 E C -0.606 175.945 176.600 -0.082 0.000 1.541 68 E CA 1.830 58.164 56.400 -0.111 0.000 1.405 68 E CB -0.391 29.212 29.700 -0.161 0.000 1.576 68 E HN 0.247 8.548 8.360 -0.098 0.000 0.474 69 R N 1.147 121.607 120.500 -0.067 0.000 2.531 69 R HA 0.057 4.371 4.340 -0.044 0.000 0.293 69 R C 0.086 176.386 176.300 0.001 0.000 1.124 69 R CA -0.073 56.002 56.100 -0.042 0.000 0.945 69 R CB 0.402 30.672 30.300 -0.052 0.000 1.195 69 R HN 0.170 8.395 8.270 -0.075 0.000 0.433 70 G N 3.026 111.848 108.800 0.036 0.000 2.241 70 G HA2 -0.387 3.698 3.960 0.208 0.000 0.244 70 G HA3 -0.387 3.665 3.960 0.154 0.000 0.244 70 G C -1.341 173.665 174.900 0.177 0.000 0.998 70 G CA 0.195 45.384 45.100 0.149 0.000 0.621 70 G HN 0.443 8.752 8.290 0.032 0.000 0.519 71 V N 2.368 122.293 119.914 0.018 0.000 2.863 71 V HA 0.131 4.145 4.120 -0.177 0.000 0.307 71 V C -1.037 175.063 176.094 0.010 0.000 1.061 71 V CA -0.404 61.824 62.300 -0.120 0.000 1.024 71 V CB 1.633 33.241 31.823 -0.358 0.000 1.049 71 V HN -0.749 7.331 8.190 -0.015 0.101 0.471 72 V N -1.363 118.621 119.914 0.117 0.000 2.777 72 V HA 0.655 4.954 4.120 0.091 -0.123 0.306 72 V C -1.514 174.753 176.094 0.288 0.000 1.112 72 V CA -2.491 59.919 62.300 0.182 0.000 0.917 72 V CB 3.287 35.263 31.823 0.255 0.000 1.018 72 V HN -0.191 8.075 8.190 0.127 0.000 0.426 73 S N 5.847 121.701 115.700 0.256 0.000 2.430 73 S HA 0.276 4.896 4.470 0.250 0.000 0.289 73 S C -0.192 174.532 174.600 0.206 0.000 1.143 73 S CA -0.257 58.093 58.200 0.252 0.000 1.067 73 S CB 0.490 63.833 63.200 0.239 0.000 0.964 73 S HN 0.557 8.879 8.310 0.189 0.101 0.485 74 I N 5.783 126.466 120.570 0.188 0.000 2.440 74 I HA 0.031 4.243 4.170 0.071 0.000 0.294 74 I C -1.145 175.016 176.117 0.073 0.000 0.995 74 I CA -0.022 61.330 61.300 0.087 0.000 1.306 74 I CB 0.841 38.824 38.000 -0.030 0.000 1.407 74 I HN 0.220 8.564 8.210 0.222 0.000 0.501 75 K N 4.424 124.791 120.400 -0.055 0.000 2.523 75 K HA 0.359 4.396 4.320 -0.472 0.000 0.257 75 K C -1.538 174.917 176.600 -0.243 0.000 0.932 75 K CA -1.372 54.732 56.287 -0.304 0.000 0.812 75 K CB 4.593 36.874 32.500 -0.364 0.000 1.326 75 K HN -0.056 8.171 8.250 -0.038 0.000 0.433 76 G N 2.603 111.227 108.800 -0.295 0.000 2.356 76 G HA2 0.432 4.319 3.960 -0.122 0.000 0.298 76 G HA3 0.432 4.307 3.960 -0.142 0.000 0.298 76 G C -1.128 173.675 174.900 -0.162 0.000 1.145 76 G CA -0.870 44.128 45.100 -0.170 0.000 0.850 76 G HN 0.239 8.269 8.290 -0.434 0.000 0.487 77 V N 5.283 125.129 119.914 -0.114 0.000 2.249 77 V HA -0.325 3.731 4.120 -0.107 0.000 0.239 77 V C 1.039 177.068 176.094 -0.108 0.000 1.038 77 V CA 2.478 64.714 62.300 -0.106 0.000 1.005 77 V CB 0.145 31.912 31.823 -0.093 0.000 0.646 77 V HN -0.329 7.804 8.190 -0.095 0.000 0.455 78 S N -1.705 113.912 115.700 -0.138 0.000 2.355 78 S HA -0.321 4.065 4.470 -0.141 0.000 0.222 78 S C 1.145 175.726 174.600 -0.031 0.000 1.031 78 S CA 2.833 60.938 58.200 -0.157 0.000 0.993 78 S CB -0.009 62.906 63.200 -0.475 0.000 0.859 78 S HN 0.169 8.386 8.310 -0.155 0.000 0.453 79 A N 0.008 122.840 122.820 0.020 0.000 2.070 79 A HA -0.118 4.253 4.320 0.085 0.000 0.220 79 A C -0.566 177.005 177.584 -0.021 0.000 1.159 79 A CA 0.709 52.770 52.037 0.039 0.000 0.656 79 A CB 0.085 19.104 19.000 0.031 0.000 0.800 79 A HN 0.271 8.429 8.150 0.013 0.000 0.453 80 N N -6.005 112.651 118.700 -0.073 0.000 2.725 80 N HA -0.386 4.389 4.740 -0.151 -0.125 0.251 80 N C -2.001 173.439 175.510 -0.118 0.000 1.031 80 N CA 0.909 53.897 53.050 -0.103 0.000 0.720 80 N CB -0.772 37.688 38.487 -0.044 0.000 0.930 80 N HN 0.208 8.320 8.380 -0.084 0.218 0.543 81 R N -5.201 115.190 120.500 -0.180 0.000 2.668 81 R HA 0.414 4.810 4.340 -0.028 -0.072 0.272 81 R C -1.311 174.848 176.300 -0.235 0.000 1.019 81 R CA -1.176 54.854 56.100 -0.116 0.000 0.894 81 R CB 3.736 34.026 30.300 -0.018 0.000 1.228 81 R HN -0.673 7.476 8.270 -0.202 -0.000 0.460 82 Y N -0.214 120.073 120.300 -0.023 0.000 2.308 82 Y HA 0.064 4.598 4.550 -0.028 0.000 0.329 82 Y C 0.079 175.967 175.900 -0.020 0.000 1.111 82 Y CA -0.033 58.048 58.100 -0.032 0.000 1.179 82 Y CB 1.051 39.474 38.460 -0.060 0.000 1.201 82 Y HN 0.779 9.165 8.280 0.321 0.087 0.483 83 L N 3.535 124.826 121.223 0.114 0.000 2.456 83 L HA -0.144 4.224 4.340 0.046 0.000 0.272 83 L C -1.491 175.490 176.870 0.186 0.000 1.189 83 L CA 0.799 55.695 54.840 0.093 0.000 0.846 83 L CB 0.932 42.990 42.059 -0.002 0.000 1.111 83 L HN 0.294 8.576 8.230 0.087 0.000 0.475 84 A N 4.764 127.680 122.820 0.159 0.000 2.517 84 A HA 0.606 5.180 4.320 0.151 -0.163 0.297 84 A C -2.431 175.251 177.584 0.163 0.000 1.050 84 A CA -1.214 50.908 52.037 0.143 0.000 0.694 84 A CB 3.347 22.379 19.000 0.054 0.000 1.277 84 A HN 0.612 8.825 8.150 0.107 0.000 0.400 85 M N 1.922 121.643 119.600 0.203 0.000 2.409 85 M HA 0.134 4.719 4.480 0.174 0.000 0.329 85 M C -1.160 175.258 176.300 0.197 0.000 1.180 85 M CA -0.494 54.941 55.300 0.225 0.000 1.053 85 M CB 2.891 35.700 32.600 0.348 0.000 1.586 85 M HN -0.168 8.215 8.290 0.156 0.000 0.461 86 K N 2.780 123.253 120.400 0.122 0.000 2.520 86 K HA 0.144 4.529 4.320 0.109 0.000 0.256 86 K C 0.143 176.758 176.600 0.024 0.000 1.033 86 K CA -1.198 55.136 56.287 0.078 0.000 1.007 86 K CB 0.712 33.212 32.500 0.001 0.000 1.330 86 K HN -0.241 8.057 8.250 0.080 0.000 0.507 87 E N -1.689 118.481 120.200 -0.050 0.000 2.216 87 E HA -0.180 3.797 4.350 -0.623 0.000 0.192 87 E C 0.447 176.865 176.600 -0.303 0.000 0.973 87 E CA 1.882 58.137 56.400 -0.241 0.000 0.851 87 E CB -0.025 29.658 29.700 -0.027 0.000 0.804 87 E HN 0.350 8.705 8.360 -0.008 0.000 0.477 88 D N -2.960 117.326 120.400 -0.190 0.000 2.162 88 D HA -0.121 4.397 4.640 -0.203 0.000 0.203 88 D C 0.721 176.840 176.300 -0.301 0.000 0.967 88 D CA 0.304 54.183 54.000 -0.201 0.000 0.840 88 D CB -0.408 40.326 40.800 -0.109 0.000 0.972 88 D HN -0.181 8.117 8.370 -0.120 0.000 0.482 89 G N -3.332 105.327 108.800 -0.236 0.000 2.902 89 G HA2 -0.211 3.584 3.960 -0.276 0.000 0.215 89 G HA3 -0.211 3.581 3.960 -0.281 0.000 0.215 89 G C -0.443 174.434 174.900 -0.038 0.000 0.976 89 G CA -0.532 44.434 45.100 -0.223 0.000 0.794 89 G HN -0.471 7.720 8.290 -0.165 0.000 0.557 90 R N 2.877 123.359 120.500 -0.029 0.000 2.351 90 R HA -0.012 4.362 4.340 0.056 0.000 0.318 90 R C -1.614 174.619 176.300 -0.111 0.000 1.055 90 R CA 0.118 56.198 56.100 -0.035 0.000 0.968 90 R CB 0.451 30.726 30.300 -0.042 0.000 0.974 90 R HN 0.211 8.865 8.270 -0.060 -0.420 0.439 91 L N 3.352 124.427 121.223 -0.247 0.000 2.292 91 L HA 0.149 4.467 4.340 -0.037 0.000 0.284 91 L C -0.805 175.925 176.870 -0.234 0.000 1.065 91 L CA -0.105 54.634 54.840 -0.168 0.000 0.806 91 L CB 0.654 42.644 42.059 -0.116 0.000 1.175 91 L HN 0.262 8.227 8.230 -0.443 0.000 0.431 92 L N -3.089 118.074 121.223 -0.101 0.000 2.502 92 L HA 0.625 5.020 4.340 -0.121 -0.128 0.253 92 L C -2.051 174.806 176.870 -0.022 0.000 1.070 92 L CA -1.730 53.059 54.840 -0.085 0.000 0.871 92 L CB 3.080 45.096 42.059 -0.073 0.000 1.487 92 L HN 0.280 8.491 8.230 -0.032 0.000 0.408 93 A N -2.313 120.501 122.820 -0.011 0.000 2.322 93 A HA 0.800 5.276 4.320 0.034 -0.135 0.327 93 A C -0.666 176.937 177.584 0.031 0.000 1.134 93 A CA -1.497 50.550 52.037 0.017 0.000 0.831 93 A CB 2.652 21.654 19.000 0.003 0.000 1.288 93 A HN 0.133 8.182 8.150 -0.021 0.088 0.472 94 S N -2.612 113.125 115.700 0.061 0.000 2.625 94 S HA 0.315 4.812 4.470 0.044 0.000 0.271 94 S C -0.185 174.485 174.600 0.116 0.000 1.161 94 S CA -0.962 57.277 58.200 0.066 0.000 0.820 94 S CB 3.254 66.484 63.200 0.050 0.000 1.137 94 S HN 0.124 8.485 8.310 0.086 0.000 0.470 95 K N 0.823 121.283 120.400 0.099 0.000 2.137 95 K HA 0.003 4.417 4.320 0.157 0.000 0.202 95 K C 0.638 177.346 176.600 0.180 0.000 1.052 95 K CA 1.217 57.586 56.287 0.138 0.000 0.961 95 K CB 0.308 32.855 32.500 0.078 0.000 0.741 95 K HN 0.234 8.523 8.250 0.065 0.000 0.452 96 S N -0.113 115.632 115.700 0.075 0.000 2.525 96 S HA -0.023 4.419 4.470 -0.046 0.000 0.278 96 S C -0.559 173.966 174.600 -0.126 0.000 1.234 96 S CA -0.479 57.704 58.200 -0.028 0.000 1.058 96 S CB 0.937 64.115 63.200 -0.036 0.000 0.983 96 S HN -0.612 7.732 8.310 0.056 0.000 0.495 97 V N 6.708 126.402 119.914 -0.368 0.000 2.385 97 V HA 0.076 3.991 4.120 -0.342 0.000 0.269 97 V C -0.365 175.542 176.094 -0.310 0.000 1.043 97 V CA -0.878 61.131 62.300 -0.485 0.000 0.906 97 V CB 0.484 31.743 31.823 -0.939 0.000 0.995 97 V HN 0.302 8.243 8.190 -0.415 0.000 0.467 98 T N 8.022 122.431 114.554 -0.242 0.000 2.923 98 T HA 0.413 4.681 4.350 -0.138 0.000 0.281 98 T C 0.333 174.899 174.700 -0.224 0.000 0.995 98 T CA -2.434 59.563 62.100 -0.173 0.000 0.985 98 T CB 1.610 70.416 68.868 -0.102 0.000 1.114 98 T HN -0.149 7.960 8.240 -0.218 0.000 0.548 99 D N -1.115 119.224 120.400 -0.103 0.000 2.311 99 D HA -0.237 4.493 4.640 0.151 0.000 0.212 99 D C 1.075 177.308 176.300 -0.113 0.000 0.972 99 D CA 2.373 56.369 54.000 -0.007 0.000 0.887 99 D CB -0.239 40.583 40.800 0.037 0.000 0.915 99 D HN 0.225 8.556 8.370 -0.065 0.000 0.497 100 E N -1.065 119.031 120.200 -0.174 0.000 2.368 100 E HA 0.010 4.220 4.350 -0.233 0.000 0.283 100 E C -1.340 175.090 176.600 -0.284 0.000 1.476 100 E CA -0.560 55.721 56.400 -0.199 0.000 1.786 100 E CB -1.499 28.154 29.700 -0.078 0.000 1.518 100 E HN 0.491 8.701 8.360 -0.144 0.063 0.456 101 C N -3.307 115.688 119.300 -0.508 0.000 3.865 101 C HA 0.303 4.751 4.460 -0.193 -0.104 0.297 101 C C -1.600 172.975 174.990 -0.692 0.000 1.758 101 C CA -1.597 57.139 59.018 -0.469 0.000 1.778 101 C CB 1.619 29.111 27.740 -0.413 0.000 3.158 101 C HN -0.420 7.360 8.230 -0.612 0.083 0.598 102 F N 0.231 119.835 119.950 -0.576 0.000 2.380 102 F HA 0.171 4.580 4.527 -0.196 0.000 0.321 102 F C -1.079 174.113 175.800 -1.014 0.000 1.103 102 F CA -0.356 57.329 58.000 -0.525 0.000 1.067 102 F CB 2.037 40.760 39.000 -0.462 0.000 1.265 102 F HN -0.969 6.940 8.300 -0.653 0.000 0.517 103 F N -2.084 117.888 119.950 0.036 0.000 2.787 103 F HA 0.226 4.917 4.527 0.067 -0.123 0.340 103 F C -0.895 174.939 175.800 0.056 0.000 1.232 103 F CA -0.965 57.072 58.000 0.063 0.000 1.051 103 F CB 2.943 42.030 39.000 0.145 0.000 1.330 103 F HN -0.207 8.204 8.300 0.185 0.000 0.522 104 F N 2.322 122.448 119.950 0.294 0.000 2.533 104 F HA -0.129 4.516 4.527 0.197 0.000 0.378 104 F C -0.078 175.881 175.800 0.265 0.000 1.070 104 F CA 0.455 58.589 58.000 0.223 0.000 1.172 104 F CB 0.566 39.643 39.000 0.129 0.000 1.085 104 F HN 0.135 8.592 8.300 0.261 0.000 0.552 105 E N 6.008 126.450 120.200 0.404 0.000 1.963 105 E HA 0.207 4.716 4.350 0.032 -0.140 0.274 105 E C -1.011 175.745 176.600 0.259 0.000 1.061 105 E CA -0.995 55.533 56.400 0.212 0.000 0.847 105 E CB 0.774 30.596 29.700 0.205 0.000 1.083 105 E HN -0.193 8.406 8.360 0.398 0.000 0.402 106 R N 8.225 128.847 120.500 0.203 0.000 2.235 106 R HA 0.109 4.642 4.340 0.323 0.000 0.338 106 R C -1.279 175.119 176.300 0.164 0.000 1.087 106 R CA -0.995 55.245 56.100 0.233 0.000 0.948 106 R CB 0.521 30.941 30.300 0.199 0.000 1.099 106 R HN -0.068 8.300 8.270 0.164 0.000 0.483 107 L N 7.376 128.724 121.223 0.209 0.000 2.360 107 L HA 0.129 4.483 4.340 0.023 0.000 0.276 107 L C -0.449 176.493 176.870 0.119 0.000 1.121 107 L CA 0.248 55.132 54.840 0.073 0.000 0.845 107 L CB 1.103 43.098 42.059 -0.106 0.000 1.143 107 L HN 0.278 8.758 8.230 0.417 0.000 0.452 108 E N 7.086 127.342 120.200 0.092 0.000 2.790 108 E HA 0.131 4.541 4.350 0.100 0.000 0.256 108 E C -0.398 176.248 176.600 0.078 0.000 1.246 108 E CA -0.701 55.755 56.400 0.094 0.000 1.041 108 E CB 0.876 30.633 29.700 0.095 0.000 1.272 108 E HN -0.137 8.274 8.360 0.084 0.000 0.603 109 S N -2.137 113.605 115.700 0.071 0.000 2.575 109 S HA -0.035 4.463 4.470 0.047 0.000 0.215 109 S C -0.491 174.138 174.600 0.048 0.000 0.966 109 S CA 0.760 58.992 58.200 0.053 0.000 0.911 109 S CB -0.415 62.815 63.200 0.049 0.000 0.780 109 S HN 0.318 8.671 8.310 0.072 0.000 0.514 110 N N 0.447 119.195 118.700 0.080 0.000 2.322 110 N HA 0.080 4.862 4.740 0.070 0.000 0.216 110 N C -0.998 174.508 175.510 -0.008 0.000 1.144 110 N CA -0.047 53.067 53.050 0.107 0.000 0.830 110 N CB -0.457 38.183 38.487 0.256 0.000 1.034 110 N HN 0.028 8.392 8.380 0.100 0.076 0.484 111 N N -5.344 113.320 118.700 -0.060 0.000 2.857 111 N HA -0.390 4.279 4.740 -0.118 0.000 0.242 111 N C -1.806 173.555 175.510 -0.248 0.000 0.983 111 N CA 1.929 54.873 53.050 -0.177 0.000 0.934 111 N CB -1.859 36.469 38.487 -0.264 0.000 1.115 111 N HN -0.011 8.257 8.380 -0.013 0.104 0.593 112 Y N -3.534 116.766 120.300 -0.001 0.000 2.436 112 Y HA 0.126 4.787 4.550 0.019 -0.100 0.336 112 Y C 0.089 175.990 175.900 0.000 0.000 1.318 112 Y CA 0.478 58.583 58.100 0.008 0.000 1.493 112 Y CB 1.827 40.289 38.460 0.005 0.000 1.547 112 Y HN -0.586 7.623 8.280 0.099 0.130 0.549 113 N N -3.998 114.846 118.700 0.240 0.000 2.494 113 N HA 0.502 5.361 4.740 0.025 -0.104 0.270 113 N C -1.650 173.886 175.510 0.042 0.000 1.285 113 N CA -0.386 52.689 53.050 0.042 0.000 0.812 113 N CB 4.727 43.149 38.487 -0.107 0.000 1.557 113 N HN -0.194 8.486 8.380 0.372 -0.077 0.487 114 T N -1.016 113.495 114.554 -0.072 0.000 2.890 114 T HA 0.415 5.086 4.350 0.198 -0.202 0.295 114 T C -1.238 173.448 174.700 -0.023 0.000 0.993 114 T CA -1.600 60.533 62.100 0.055 0.000 0.979 114 T CB 1.770 70.714 68.868 0.126 0.000 0.967 114 T HN -0.080 8.095 8.240 -0.108 0.000 0.441 115 Y N 6.752 127.168 120.300 0.193 0.000 2.477 115 Y HA 0.202 5.037 4.550 0.233 -0.144 0.349 115 Y C -0.969 175.153 175.900 0.370 0.000 0.977 115 Y CA -0.078 58.131 58.100 0.183 0.000 1.214 115 Y CB -0.216 38.170 38.460 -0.123 0.000 1.124 115 Y HN 0.691 9.082 8.280 0.186 0.000 0.521 116 R N 5.369 126.184 120.500 0.525 0.000 2.404 116 R HA 0.266 4.718 4.340 0.187 0.000 0.291 116 R C -1.087 175.419 176.300 0.344 0.000 1.025 116 R CA -1.255 55.031 56.100 0.310 0.000 0.991 116 R CB 2.596 33.003 30.300 0.179 0.000 1.053 116 R HN 0.452 9.017 8.270 0.491 0.000 0.479 117 S N 3.063 118.893 115.700 0.216 0.000 2.576 117 S HA -0.017 4.589 4.470 0.227 0.000 0.276 117 S C -0.070 174.599 174.600 0.116 0.000 1.339 117 S CA 0.996 59.326 58.200 0.217 0.000 1.039 117 S CB 1.962 65.353 63.200 0.319 0.000 0.902 117 S HN -0.266 8.069 8.310 0.041 0.000 0.516 118 R N 5.851 126.328 120.500 -0.038 0.000 2.041 118 R HA -0.153 4.412 4.340 0.375 0.000 0.221 118 R C 1.780 178.006 176.300 -0.124 0.000 1.196 118 R CA 2.989 59.126 56.100 0.062 0.000 0.969 118 R CB -0.078 30.167 30.300 -0.092 0.000 0.858 118 R HN 0.133 8.252 8.270 -0.253 0.000 0.444 119 K N -2.482 117.695 120.400 -0.371 0.000 2.366 119 K HA -0.257 3.789 4.320 -0.458 0.000 0.202 119 K C 0.430 176.434 176.600 -0.993 0.000 1.045 119 K CA 2.176 58.007 56.287 -0.759 0.000 0.934 119 K CB -0.157 31.661 32.500 -1.137 0.000 0.746 119 K HN 0.248 8.284 8.250 -0.357 0.000 0.470 120 Y N -4.065 116.266 120.300 0.052 0.000 2.544 120 Y HA 0.186 4.692 4.550 -0.073 0.000 0.347 120 Y C -0.358 175.482 175.900 -0.101 0.000 1.089 120 Y CA -2.731 55.373 58.100 0.008 0.000 1.230 120 Y CB -0.634 37.990 38.460 0.274 0.000 1.101 120 Y HN -0.714 7.356 8.280 -0.239 0.066 0.641 121 T N -1.175 113.335 114.554 -0.073 0.000 3.228 121 T HA -0.168 4.258 4.350 -0.159 -0.171 0.261 121 T C 0.630 175.139 174.700 -0.319 0.000 1.171 121 T CA 1.502 63.500 62.100 -0.171 0.000 1.056 121 T CB -0.393 68.388 68.868 -0.146 0.000 0.938 121 T HN -0.131 8.063 8.240 -0.076 0.000 0.539 122 S N 0.742 116.173 115.700 -0.449 0.000 2.631 122 S HA -0.009 4.202 4.470 -0.432 0.000 0.217 122 S C -0.883 173.199 174.600 -0.865 0.000 0.958 122 S CA 0.950 58.709 58.200 -0.737 0.000 0.920 122 S CB 0.066 62.569 63.200 -1.162 0.000 0.776 122 S HN 0.073 8.017 8.310 -0.386 0.134 0.517 123 W N -2.574 118.666 121.300 -0.100 0.000 3.018 123 W HA 0.226 5.028 4.660 0.237 0.000 0.352 123 W C -2.686 173.674 176.519 -0.266 0.000 1.230 123 W CA -0.343 57.012 57.345 0.017 0.000 1.162 123 W CB 2.598 32.125 29.460 0.112 0.000 1.483 123 W HN -0.529 7.405 8.180 -0.276 0.080 0.584 124 Y N -5.001 115.567 120.300 0.446 0.000 2.609 124 Y HA 0.278 5.133 4.550 0.389 -0.072 0.342 124 Y C -0.268 175.832 175.900 0.334 0.000 1.058 124 Y CA -1.033 57.285 58.100 0.363 0.000 1.055 124 Y CB 2.882 41.519 38.460 0.294 0.000 1.292 124 Y HN -0.355 8.378 8.280 0.755 0.000 0.476 125 V N 2.060 122.252 119.914 0.463 0.000 2.455 125 V HA -0.054 4.240 4.120 0.291 0.000 0.273 125 V C -1.514 174.831 176.094 0.419 0.000 1.045 125 V CA -0.099 62.391 62.300 0.317 0.000 0.976 125 V CB -0.746 31.125 31.823 0.081 0.000 0.993 125 V HN 0.107 8.592 8.190 0.492 0.000 0.475 126 A N 6.152 129.182 122.820 0.350 0.000 2.517 126 A HA 0.438 5.039 4.320 0.467 0.000 0.297 126 A C -1.898 175.794 177.584 0.181 0.000 1.050 126 A CA -0.900 51.328 52.037 0.318 0.000 0.694 126 A CB 2.928 22.060 19.000 0.221 0.000 1.277 126 A HN 0.054 8.372 8.150 0.280 0.000 0.400 127 L N 0.668 121.957 121.223 0.110 0.000 2.448 127 L HA 0.352 4.794 4.340 0.053 -0.070 0.258 127 L C 0.136 176.967 176.870 -0.065 0.000 1.104 127 L CA -0.556 54.297 54.840 0.022 0.000 0.800 127 L CB 1.053 43.109 42.059 -0.006 0.000 1.241 127 L HN 0.496 8.779 8.230 0.088 0.000 0.472 128 K N 0.423 120.746 120.400 -0.129 0.000 3.383 128 K HA -0.048 4.206 4.320 -0.110 0.000 0.164 128 K C 0.360 176.839 176.600 -0.202 0.000 1.145 128 K CA 1.305 57.501 56.287 -0.152 0.000 1.507 128 K CB 0.832 33.229 32.500 -0.171 0.000 2.086 128 K HN -0.054 8.112 8.250 -0.140 0.000 0.502 129 R N -6.626 113.716 120.500 -0.263 0.000 2.519 129 R HA 0.256 4.417 4.340 -0.299 0.000 0.375 129 R C -0.515 175.478 176.300 -0.512 0.000 0.926 129 R CA 0.164 56.088 56.100 -0.294 0.000 1.166 129 R CB 0.599 30.850 30.300 -0.082 0.000 1.626 129 R HN -0.080 8.044 8.270 -0.244 0.000 0.529 130 T N -1.254 112.985 114.554 -0.525 0.000 3.170 130 T HA 0.135 4.270 4.350 -0.358 0.000 0.288 130 T C 0.645 175.073 174.700 -0.453 0.000 0.992 130 T CA -0.768 61.085 62.100 -0.412 0.000 0.909 130 T CB 0.086 68.847 68.868 -0.179 0.000 1.133 130 T HN -0.554 7.430 8.240 -0.427 0.000 0.530 131 G N -0.358 108.049 108.800 -0.656 0.000 2.141 131 G HA2 -0.298 3.466 3.960 -0.327 0.000 0.231 131 G HA3 -0.298 3.694 3.960 -0.162 -0.129 0.231 131 G C -0.659 174.174 174.900 -0.111 0.000 0.984 131 G CA 0.076 44.988 45.100 -0.313 0.000 0.660 131 G HN -0.018 7.696 8.290 -0.867 0.057 0.525 132 Q N -1.485 118.226 119.800 -0.147 0.000 2.221 132 Q HA 0.184 4.548 4.340 0.040 0.000 0.242 132 Q C -0.761 175.215 176.000 -0.041 0.000 0.940 132 Q CA -1.197 54.564 55.803 -0.070 0.000 0.896 132 Q CB 1.482 30.121 28.738 -0.165 0.000 1.226 132 Q HN -0.369 7.707 8.270 -0.241 0.049 0.463 133 Y N -1.947 118.337 120.300 -0.027 0.000 2.350 133 Y HA 0.053 4.602 4.550 -0.001 0.000 0.340 133 Y C -1.248 174.641 175.900 -0.018 0.000 1.006 133 Y CA -2.173 55.922 58.100 -0.009 0.000 1.166 133 Y CB -0.100 38.364 38.460 0.007 0.000 1.168 133 Y HN 0.197 8.567 8.280 0.149 0.000 0.502 134 K N 6.416 126.771 120.400 -0.074 0.000 2.412 134 K HA -0.155 4.015 4.320 -0.249 0.000 0.281 134 K C -0.429 176.144 176.600 -0.045 0.000 1.027 134 K CA -0.413 55.797 56.287 -0.128 0.000 0.989 134 K CB 0.919 33.399 32.500 -0.034 0.000 0.935 134 K HN -0.219 8.052 8.250 0.035 0.000 0.475 135 L N 5.238 126.384 121.223 -0.128 0.000 2.536 135 L HA -0.278 4.109 4.340 0.079 0.000 0.294 135 L C 1.459 178.279 176.870 -0.083 0.000 1.257 135 L CA 1.382 56.189 54.840 -0.055 0.000 0.850 135 L CB 0.967 42.953 42.059 -0.121 0.000 1.105 135 L HN 0.113 8.216 8.230 -0.211 0.000 0.517 136 G N -0.056 108.649 108.800 -0.158 0.000 2.598 136 G HA2 -0.259 3.672 3.960 -0.048 0.000 0.215 136 G HA3 -0.259 3.511 3.960 -0.317 0.000 0.215 136 G C 0.241 174.657 174.900 -0.807 0.000 1.131 136 G CA 2.135 47.060 45.100 -0.291 0.000 0.785 136 G HN -0.062 8.150 8.290 -0.129 0.000 0.539 137 S N -2.344 112.941 115.700 -0.691 0.000 2.456 137 S HA -0.232 3.535 4.470 -1.172 0.000 0.224 137 S C 1.484 175.979 174.600 -0.175 0.000 1.035 137 S CA 1.781 59.591 58.200 -0.650 0.000 0.940 137 S CB -0.003 62.948 63.200 -0.414 0.000 0.799 137 S HN -0.312 7.662 8.310 -0.452 0.065 0.508 138 K N -0.457 119.873 120.400 -0.117 0.000 2.459 138 K HA -0.043 4.283 4.320 0.010 0.000 0.193 138 K C 0.184 176.817 176.600 0.055 0.000 1.030 138 K CA 0.904 57.182 56.287 -0.016 0.000 1.026 138 K CB 0.040 32.513 32.500 -0.045 0.000 0.809 138 K HN -0.607 7.453 8.250 -0.164 0.091 0.504 139 T N -1.184 113.425 114.554 0.092 0.000 2.868 139 T HA -0.018 4.422 4.350 0.149 0.000 0.292 139 T C -0.280 174.615 174.700 0.324 0.000 1.028 139 T CA -0.273 61.951 62.100 0.207 0.000 1.059 139 T CB 0.964 70.000 68.868 0.280 0.000 0.991 139 T HN -0.730 7.460 8.240 0.010 0.057 0.531 140 G N -1.152 107.811 108.800 0.272 0.000 2.324 140 G HA2 -0.011 4.182 3.960 0.389 0.000 0.293 140 G HA3 -0.011 4.090 3.960 0.235 0.000 0.293 140 G C -3.029 171.896 174.900 0.041 0.000 1.297 140 G CA -0.574 44.671 45.100 0.242 0.000 0.853 140 G HN -0.523 7.887 8.290 0.201 0.000 0.535 141 P HA -0.098 4.227 4.420 -0.159 0.000 0.272 141 P C 0.661 177.941 177.300 -0.034 0.000 1.254 141 P CA 0.019 63.073 63.100 -0.077 0.000 0.795 141 P CB 0.387 32.058 31.700 -0.049 0.000 1.022 142 G N -2.513 106.259 108.800 -0.046 0.000 2.900 142 G HA2 -0.317 3.623 3.960 -0.033 0.000 0.223 142 G HA3 -0.317 3.632 3.960 -0.017 0.000 0.223 142 G C -0.673 174.202 174.900 -0.042 0.000 1.293 142 G CA 0.424 45.505 45.100 -0.032 0.000 0.792 142 G HN 0.321 8.573 8.290 -0.063 0.000 0.527 143 Q N 2.697 122.474 119.800 -0.038 0.000 2.304 143 Q HA -0.013 4.298 4.340 -0.048 0.000 0.260 143 Q C 0.771 176.725 176.000 -0.077 0.000 0.965 143 Q CA -0.381 55.395 55.803 -0.046 0.000 0.898 143 Q CB 0.253 28.979 28.738 -0.021 0.000 1.196 143 Q HN -0.387 7.778 8.270 -0.026 0.089 0.402 144 K N 3.774 124.112 120.400 -0.104 0.000 2.505 144 K HA -0.157 4.069 4.320 -0.157 0.000 0.192 144 K C 1.199 177.685 176.600 -0.191 0.000 1.025 144 K CA 1.118 57.309 56.287 -0.160 0.000 1.086 144 K CB -0.690 31.697 32.500 -0.189 0.000 0.840 144 K HN 0.500 8.694 8.250 -0.094 0.000 0.514 145 A N -0.803 121.936 122.820 -0.136 0.000 2.216 145 A HA -0.105 4.059 4.320 -0.261 0.000 0.214 145 A C 0.466 177.985 177.584 -0.109 0.000 1.160 145 A CA 1.914 53.855 52.037 -0.160 0.000 0.725 145 A CB -0.898 18.063 19.000 -0.064 0.000 0.784 145 A HN 0.297 8.295 8.150 -0.094 0.096 0.472 146 I N -9.840 110.719 120.570 -0.019 0.000 3.728 146 I HA 0.088 4.551 4.170 0.488 0.000 0.307 146 I C -1.056 175.166 176.117 0.175 0.000 1.276 146 I CA -0.450 60.966 61.300 0.193 0.000 1.285 146 I CB 0.137 38.176 38.000 0.065 0.000 1.038 146 I HN -0.950 7.130 8.210 -0.070 0.088 0.445 147 L N 2.252 123.402 121.223 -0.123 0.000 2.334 147 L HA 0.166 4.634 4.340 0.007 -0.124 0.286 147 L C -1.374 175.400 176.870 -0.160 0.000 1.108 147 L CA -0.527 54.197 54.840 -0.193 0.000 0.875 147 L CB -1.658 39.997 42.059 -0.673 0.000 1.246 147 L HN -0.400 7.514 8.230 -0.230 0.178 0.439 148 F N 3.055 123.063 119.950 0.097 0.000 2.403 148 F HA 0.138 4.697 4.527 0.054 0.000 0.326 148 F C -0.889 175.055 175.800 0.240 0.000 1.081 148 F CA -0.257 57.833 58.000 0.149 0.000 1.041 148 F CB 3.341 42.500 39.000 0.265 0.000 1.234 148 F HN 0.649 9.138 8.300 0.497 0.109 0.503 149 L N 0.761 122.195 121.223 0.352 0.000 2.502 149 L HA 0.560 5.011 4.340 0.186 0.000 0.249 149 L C -2.257 174.754 176.870 0.235 0.000 1.446 149 L CA -3.062 51.928 54.840 0.250 0.000 0.887 149 L CB 2.170 44.378 42.059 0.248 0.000 1.126 149 L HN 0.040 8.452 8.230 0.303 0.000 0.509 150 P HA 0.135 4.915 4.420 0.231 -0.221 0.265 150 P C -0.987 176.374 177.300 0.101 0.000 1.222 150 P CA -0.248 62.969 63.100 0.194 0.000 0.767 150 P CB -0.061 31.758 31.700 0.198 0.000 0.801 151 M N 6.862 126.527 119.600 0.108 0.000 2.113 151 M HA 0.119 4.601 4.480 0.003 0.000 0.352 151 M C -0.254 176.052 176.300 0.010 0.000 1.170 151 M CA -0.643 54.682 55.300 0.042 0.000 1.053 151 M CB 1.133 33.771 32.600 0.063 0.000 1.601 151 M HN 0.026 8.413 8.290 0.162 0.000 0.459 152 S N 3.873 119.543 115.700 -0.049 0.000 2.549 152 S HA -0.061 4.381 4.470 -0.048 0.000 0.283 152 S C 0.568 175.144 174.600 -0.040 0.000 1.320 152 S CA 0.288 58.449 58.200 -0.065 0.000 1.058 152 S CB 0.889 64.008 63.200 -0.135 0.000 0.882 152 S HN 0.583 8.846 8.310 -0.078 0.000 0.498 153 A N 9.736 132.544 122.820 -0.021 0.000 3.135 153 A HA 0.083 4.393 4.320 -0.016 0.000 0.253 153 A C -0.893 176.680 177.584 -0.018 0.000 1.638 153 A CA -0.636 51.392 52.037 -0.015 0.000 1.295 153 A CB -1.423 17.574 19.000 -0.005 0.000 1.106 153 A HN 0.089 8.230 8.150 -0.015 0.000 0.648 154 K N 1.072 121.454 120.400 -0.029 0.000 1.995 154 K HA -0.130 4.185 4.320 -0.007 0.000 0.217 154 K C -0.139 176.451 176.600 -0.017 0.000 1.030 154 K CA 1.384 57.659 56.287 -0.020 0.000 0.971 154 K CB 0.491 32.970 32.500 -0.034 0.000 0.775 154 K HN -0.265 7.883 8.250 -0.043 0.077 0.446 155 S N 0.000 115.686 115.700 -0.023 0.000 2.498 155 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 155 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 155 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 155 S HN 0.000 8.291 8.310 -0.031 0.000 0.517