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 2l1w_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADILSEEQIV DFKEAFGLFD KDGDGCITVE ELATVIRSLD QNPTEEELQD DATA SEQUENCE MISEVDADGN GTIEFDEFLS LMAKKVKDTD AEEELKEAFK VFDKDQNGYI DATA SEQUENCE SASELRHVMI NLGEKLTDEE VEQMIKEADL DGDGQVNYEE FVKMMMTVR 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 A HA 0.000 4.326 4.320 0.010 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 D N -0.337 120.072 120.400 0.015 0.000 2.812 2 D HA -0.114 4.538 4.640 0.020 0.000 0.237 2 D C 0.059 176.370 176.300 0.019 0.000 1.162 2 D CA 0.216 54.227 54.000 0.017 0.000 0.740 2 D CB -0.528 40.281 40.800 0.014 0.000 1.000 2 D HN -0.088 8.291 8.370 0.015 0.000 0.416 3 I N -0.673 119.910 120.570 0.022 0.000 2.185 3 I HA -0.247 3.935 4.170 0.021 0.000 0.235 3 I C -0.076 176.059 176.117 0.030 0.000 1.069 3 I CA 0.959 62.274 61.300 0.024 0.000 1.354 3 I CB 0.315 38.329 38.000 0.023 0.000 1.093 3 I HN -0.328 7.895 8.210 0.023 0.000 0.411 4 L N -0.644 120.601 121.223 0.037 0.000 3.010 4 L HA -0.251 4.125 4.340 0.059 0.000 0.571 4 L C -1.128 175.771 176.870 0.049 0.000 1.001 4 L CA -0.141 54.728 54.840 0.049 0.000 1.301 4 L CB -0.836 41.251 42.059 0.047 0.000 1.494 4 L HN -0.247 8.005 8.230 0.036 0.000 0.722 5 S N 3.378 119.111 115.700 0.054 0.000 2.745 5 S HA 0.144 4.641 4.470 0.046 0.000 0.306 5 S C 0.839 175.478 174.600 0.065 0.000 1.137 5 S CA -1.188 57.042 58.200 0.050 0.000 0.900 5 S CB 1.842 65.064 63.200 0.037 0.000 1.176 5 S HN -0.345 8.000 8.310 0.059 0.000 0.520 6 E N 1.782 122.016 120.200 0.057 0.000 2.273 6 E HA -0.362 4.038 4.350 0.083 0.000 0.198 6 E C 1.536 178.180 176.600 0.073 0.000 1.002 6 E CA 3.588 60.028 56.400 0.066 0.000 0.828 6 E CB -0.144 29.582 29.700 0.045 0.000 0.747 6 E HN 0.589 8.975 8.360 0.045 0.000 0.491 7 E N -1.713 118.520 120.200 0.054 0.000 2.209 7 E HA -0.358 4.011 4.350 0.032 0.000 0.196 7 E C 2.377 179.006 176.600 0.049 0.000 0.993 7 E CA 2.760 59.184 56.400 0.039 0.000 0.819 7 E CB -0.419 29.294 29.700 0.022 0.000 0.745 7 E HN -0.413 7.929 8.360 0.047 0.046 0.477 8 Q N -1.534 118.320 119.800 0.091 0.000 2.008 8 Q HA -0.161 4.224 4.340 0.076 0.000 0.196 8 Q C 2.452 178.620 176.000 0.280 0.000 0.973 8 Q CA 2.401 58.293 55.803 0.149 0.000 0.826 8 Q CB 0.150 28.998 28.738 0.183 0.000 0.894 8 Q HN 0.255 8.419 8.270 0.092 0.161 0.439 9 I N 0.421 121.161 120.570 0.284 0.000 2.361 9 I HA -0.435 4.046 4.170 0.520 0.000 0.251 9 I C 2.064 178.376 176.117 0.326 0.000 1.133 9 I CA 3.703 65.229 61.300 0.376 0.000 1.413 9 I CB 0.019 38.204 38.000 0.309 0.000 1.073 9 I HN -0.772 7.563 8.210 0.209 0.000 0.424 10 V N 1.461 121.487 119.914 0.187 0.000 2.261 10 V HA -0.685 3.516 4.120 0.135 0.000 0.246 10 V C 1.310 177.476 176.094 0.121 0.000 1.047 10 V CA 5.440 67.819 62.300 0.131 0.000 1.015 10 V CB -0.315 31.550 31.823 0.071 0.000 0.642 10 V HN 0.758 8.909 8.190 0.153 0.131 0.446 11 D N 0.265 120.689 120.400 0.040 0.000 2.116 11 D HA -0.274 4.342 4.640 -0.041 0.000 0.193 11 D C 2.729 179.010 176.300 -0.031 0.000 0.998 11 D CA 3.404 57.357 54.000 -0.078 0.000 0.836 11 D CB -0.556 40.084 40.800 -0.267 0.000 0.951 11 D HN -0.600 7.790 8.370 0.033 0.000 0.449 12 F N -1.194 118.880 119.950 0.208 0.000 2.146 12 F HA -0.275 4.476 4.527 0.373 0.000 0.298 12 F C 1.946 177.978 175.800 0.387 0.000 1.096 12 F CA 3.215 61.411 58.000 0.327 0.000 1.275 12 F CB -0.192 38.975 39.000 0.277 0.000 1.008 12 F HN -0.498 7.873 8.300 0.120 0.000 0.480 13 K N 0.128 120.833 120.400 0.507 0.000 2.063 13 K HA -0.448 4.158 4.320 0.476 0.000 0.208 13 K C 2.119 178.900 176.600 0.302 0.000 1.048 13 K CA 3.857 60.381 56.287 0.396 0.000 0.928 13 K CB -0.269 32.377 32.500 0.243 0.000 0.713 13 K HN 0.600 8.937 8.250 0.467 0.194 0.442 14 E N -1.198 119.133 120.200 0.218 0.000 2.031 14 E HA -0.378 4.052 4.350 0.133 0.000 0.193 14 E C 2.417 179.121 176.600 0.172 0.000 0.994 14 E CA 2.892 59.384 56.400 0.153 0.000 0.800 14 E CB -0.201 29.555 29.700 0.093 0.000 0.752 14 E HN 0.306 8.675 8.360 0.201 0.111 0.447 15 A N -0.710 122.239 122.820 0.214 0.000 1.883 15 A HA -0.248 4.168 4.320 0.161 0.000 0.217 15 A C 1.876 179.579 177.584 0.199 0.000 1.186 15 A CA 2.926 55.104 52.037 0.235 0.000 0.624 15 A CB -0.713 18.503 19.000 0.360 0.000 0.822 15 A HN -0.396 7.888 8.150 0.223 0.000 0.444 16 F N -0.566 119.377 119.950 -0.012 0.000 2.091 16 F HA -0.480 3.628 4.527 -0.699 0.000 0.299 16 F C 1.688 177.447 175.800 -0.069 0.000 1.103 16 F CA 3.077 60.891 58.000 -0.309 0.000 1.228 16 F CB 0.011 38.843 39.000 -0.280 0.000 0.984 16 F HN 0.410 8.839 8.300 0.394 0.108 0.477 17 G N -2.725 106.249 108.800 0.289 0.000 2.475 17 G HA2 -0.454 3.646 3.960 0.234 0.000 0.220 17 G HA3 -0.454 3.612 3.960 0.177 0.000 0.220 17 G C 0.285 175.186 174.900 0.002 0.000 1.125 17 G CA 2.083 47.285 45.100 0.170 0.000 0.755 17 G HN -0.013 8.508 8.290 0.384 0.000 0.565 18 L N 0.222 121.442 121.223 -0.005 0.000 2.046 18 L HA -0.312 3.989 4.340 -0.065 0.000 0.208 18 L C 1.362 178.133 176.870 -0.165 0.000 1.077 18 L CA 2.233 57.030 54.840 -0.072 0.000 0.747 18 L CB 0.035 42.058 42.059 -0.060 0.000 0.896 18 L HN -0.974 7.157 8.230 0.051 0.130 0.432 19 F N -3.804 115.988 119.950 -0.263 0.000 2.171 19 F HA -0.295 4.118 4.527 -0.189 0.000 0.300 19 F C 0.935 176.541 175.800 -0.323 0.000 1.090 19 F CA 2.957 60.772 58.000 -0.309 0.000 1.293 19 F CB 0.594 39.315 39.000 -0.465 0.000 1.013 19 F HN -0.715 7.489 8.300 -0.018 0.086 0.486 20 D N -0.839 119.422 120.400 -0.232 0.000 2.524 20 D HA 0.276 4.999 4.640 -0.124 -0.157 0.222 20 D C 0.216 176.471 176.300 -0.076 0.000 1.142 20 D CA -0.646 53.248 54.000 -0.176 0.000 0.973 20 D CB -1.245 39.411 40.800 -0.240 0.000 1.025 20 D HN -0.303 7.774 8.370 -0.330 0.095 0.519 21 K N 0.784 121.145 120.400 -0.065 0.000 2.113 21 K HA -0.299 3.993 4.320 -0.047 0.000 0.208 21 K C 0.255 176.843 176.600 -0.019 0.000 1.047 21 K CA 2.494 58.754 56.287 -0.045 0.000 0.928 21 K CB -0.004 32.467 32.500 -0.049 0.000 0.716 21 K HN -0.418 7.789 8.250 -0.073 0.000 0.446 22 D N -3.936 116.457 120.400 -0.011 0.000 2.690 22 D HA 0.077 4.720 4.640 0.004 0.000 0.236 22 D C 0.253 176.567 176.300 0.023 0.000 1.218 22 D CA -1.492 52.511 54.000 0.005 0.000 0.829 22 D CB -2.349 38.454 40.800 0.006 0.000 1.009 22 D HN -0.630 7.719 8.370 -0.019 0.010 0.482 23 G N -0.935 107.885 108.800 0.033 0.000 1.969 23 G HA2 -0.407 3.622 3.960 0.114 0.000 0.238 23 G HA3 -0.407 3.595 3.960 0.070 0.000 0.238 23 G C 0.064 175.013 174.900 0.082 0.000 0.690 23 G CA 1.631 46.777 45.100 0.077 0.000 0.979 23 G HN -0.378 7.820 8.290 0.019 0.103 0.375 24 D N 0.026 120.481 120.400 0.092 0.000 2.327 24 D HA -0.079 4.596 4.640 0.060 0.000 0.205 24 D C 1.041 177.409 176.300 0.114 0.000 0.989 24 D CA 0.545 54.594 54.000 0.082 0.000 0.873 24 D CB 0.592 41.431 40.800 0.065 0.000 0.955 24 D HN -0.225 8.207 8.370 0.088 -0.009 0.515 25 G N -2.104 106.818 108.800 0.203 0.000 2.307 25 G HA2 -0.312 3.767 3.960 0.198 0.000 0.210 25 G HA3 -0.312 3.718 3.960 0.117 0.000 0.210 25 G C -1.993 173.119 174.900 0.354 0.000 1.005 25 G CA -0.152 45.077 45.100 0.214 0.000 0.634 25 G HN 0.397 8.839 8.290 0.254 0.000 0.496 26 C N 0.635 120.120 119.300 0.309 0.000 2.535 26 C HA 0.531 5.407 4.460 0.475 -0.130 0.319 26 C C -1.002 174.086 174.990 0.163 0.000 1.171 26 C CA -1.620 57.579 59.018 0.302 0.000 1.394 26 C CB 2.595 30.435 27.740 0.166 0.000 1.990 26 C HN -0.582 7.701 8.230 0.209 0.073 0.466 27 I N 4.026 124.649 120.570 0.088 0.000 2.529 27 I HA -0.024 4.345 4.170 -0.091 -0.254 0.284 27 I C -0.232 175.887 176.117 0.003 0.000 1.082 27 I CA 0.591 61.851 61.300 -0.066 0.000 1.406 27 I CB 0.746 38.610 38.000 -0.227 0.000 1.405 27 I HN 0.130 8.464 8.210 0.206 0.000 0.548 28 T N 6.612 121.171 114.554 0.009 0.000 2.925 28 T HA 0.345 4.710 4.350 0.025 0.000 0.285 28 T C 1.381 176.096 174.700 0.025 0.000 1.021 28 T CA -1.656 60.457 62.100 0.022 0.000 1.042 28 T CB 2.395 71.277 68.868 0.024 0.000 1.037 28 T HN -0.195 8.047 8.240 0.002 0.000 0.481 29 V N 4.084 124.012 119.914 0.024 0.000 2.324 29 V HA -0.546 3.591 4.120 0.029 0.000 0.250 29 V C 1.350 177.465 176.094 0.036 0.000 1.060 29 V CA 5.923 68.240 62.300 0.028 0.000 1.042 29 V CB -0.251 31.585 31.823 0.022 0.000 0.650 29 V HN 0.078 8.281 8.190 0.022 0.000 0.450 30 E N -0.937 119.281 120.200 0.029 0.000 2.023 30 E HA -0.378 3.988 4.350 0.026 0.000 0.196 30 E C 2.444 179.065 176.600 0.035 0.000 1.003 30 E CA 3.720 60.136 56.400 0.027 0.000 0.809 30 E CB -1.143 28.568 29.700 0.019 0.000 0.755 30 E HN 0.308 8.681 8.360 0.025 0.003 0.449 31 E N -0.721 119.500 120.200 0.036 0.000 2.085 31 E HA -0.305 4.058 4.350 0.022 0.000 0.194 31 E C 2.642 179.301 176.600 0.099 0.000 0.994 31 E CA 2.896 59.322 56.400 0.042 0.000 0.801 31 E CB -0.490 29.228 29.700 0.030 0.000 0.743 31 E HN 0.074 8.451 8.360 0.029 0.000 0.453 32 L N -0.719 120.585 121.223 0.134 0.000 2.046 32 L HA -0.350 4.288 4.340 0.498 0.000 0.208 32 L C 1.481 178.466 176.870 0.193 0.000 1.077 32 L CA 3.279 58.266 54.840 0.244 0.000 0.747 32 L CB -0.266 41.864 42.059 0.117 0.000 0.896 32 L HN 0.497 8.660 8.230 0.086 0.118 0.432 33 A N -1.719 121.162 122.820 0.101 0.000 1.902 33 A HA -0.370 3.997 4.320 0.078 0.000 0.217 33 A C 1.923 179.536 177.584 0.048 0.000 1.181 33 A CA 3.467 55.545 52.037 0.069 0.000 0.623 33 A CB -0.984 18.042 19.000 0.043 0.000 0.818 33 A HN 0.579 8.571 8.150 0.080 0.206 0.443 34 T N 1.968 116.540 114.554 0.031 0.000 2.684 34 T HA -0.419 3.929 4.350 -0.003 0.000 0.267 34 T C 1.919 176.600 174.700 -0.032 0.000 1.036 34 T CA 5.206 67.304 62.100 -0.003 0.000 1.148 34 T CB -0.028 68.832 68.868 -0.013 0.000 0.863 34 T HN -0.129 8.133 8.240 0.038 0.000 0.436 35 V N 1.070 120.952 119.914 -0.053 0.000 2.295 35 V HA -0.328 3.667 4.120 -0.207 0.000 0.246 35 V C 1.088 177.125 176.094 -0.096 0.000 1.049 35 V CA 3.571 65.761 62.300 -0.183 0.000 1.024 35 V CB -0.383 31.141 31.823 -0.499 0.000 0.648 35 V HN -0.369 7.818 8.190 -0.005 0.000 0.447 36 I N -2.456 118.136 120.570 0.036 0.000 2.226 36 I HA -0.416 3.801 4.170 0.077 0.000 0.245 36 I C 2.211 178.343 176.117 0.026 0.000 1.100 36 I CA 2.822 64.164 61.300 0.070 0.000 1.374 36 I CB 0.072 38.144 38.000 0.121 0.000 1.057 36 I HN -0.252 8.018 8.210 0.099 0.000 0.413 37 R N 0.376 120.886 120.500 0.016 0.000 2.127 37 R HA -0.270 4.278 4.340 0.012 -0.201 0.238 37 R C 2.148 178.442 176.300 -0.010 0.000 1.134 37 R CA 3.124 59.227 56.100 0.005 0.000 0.975 37 R CB 0.015 30.317 30.300 0.004 0.000 0.865 37 R HN 0.481 8.648 8.270 0.023 0.117 0.447 38 S N -1.572 114.111 115.700 -0.028 0.000 2.743 38 S HA 0.080 4.532 4.470 -0.030 0.000 0.230 38 S C 0.012 174.585 174.600 -0.044 0.000 0.950 38 S CA 1.039 59.215 58.200 -0.041 0.000 0.976 38 S CB -0.419 62.744 63.200 -0.061 0.000 0.779 38 S HN -0.393 7.782 8.310 -0.035 0.114 0.487 39 L N -0.073 121.134 121.223 -0.026 0.000 2.769 39 L HA 0.166 4.487 4.340 -0.031 0.000 0.240 39 L C -1.275 175.594 176.870 -0.002 0.000 1.163 39 L CA 0.188 55.017 54.840 -0.017 0.000 0.962 39 L CB 0.874 42.934 42.059 0.002 0.000 1.258 39 L HN -0.380 7.632 8.230 -0.014 0.209 0.513 40 D N -2.927 117.471 120.400 -0.004 0.000 3.110 40 D HA -0.263 4.375 4.640 -0.002 0.000 0.214 40 D C -1.236 175.069 176.300 0.008 0.000 1.112 40 D CA 1.233 55.233 54.000 0.001 0.000 0.927 40 D CB -2.137 38.664 40.800 0.002 0.000 1.095 40 D HN -0.012 8.281 8.370 -0.009 0.071 0.429 41 Q N -4.843 114.964 119.800 0.012 0.000 2.472 41 Q HA 0.295 4.644 4.340 0.014 0.000 0.281 41 Q C -2.665 173.346 176.000 0.019 0.000 0.997 41 Q CA -0.940 54.873 55.803 0.017 0.000 0.828 41 Q CB 3.297 32.050 28.738 0.025 0.000 1.443 41 Q HN -0.575 7.666 8.270 0.009 0.035 0.390 42 N N -0.316 118.396 118.700 0.019 0.000 2.725 42 N HA 0.326 5.080 4.740 0.024 0.000 0.248 42 N C -2.137 173.385 175.510 0.021 0.000 1.402 42 N CA -2.245 50.817 53.050 0.020 0.000 0.766 42 N CB 0.260 38.755 38.487 0.014 0.000 1.223 42 N HN 0.216 8.606 8.380 0.017 0.000 0.515 43 P HA 0.040 4.473 4.420 0.021 0.000 0.270 43 P C -0.498 176.814 177.300 0.021 0.000 1.223 43 P CA -0.404 62.711 63.100 0.024 0.000 0.785 43 P CB 0.482 32.200 31.700 0.030 0.000 0.923 44 T N 1.898 116.463 114.554 0.017 0.000 2.940 44 T HA -0.105 4.254 4.350 0.014 0.000 0.309 44 T C 1.369 176.079 174.700 0.016 0.000 1.056 44 T CA -0.620 61.489 62.100 0.015 0.000 1.137 44 T CB 0.870 69.745 68.868 0.012 0.000 0.976 44 T HN 0.203 8.452 8.240 0.016 0.000 0.547 45 E N 7.245 127.454 120.200 0.015 0.000 2.265 45 E HA -0.311 4.051 4.350 0.020 0.000 0.196 45 E C 0.960 177.568 176.600 0.013 0.000 0.996 45 E CA 2.816 59.226 56.400 0.016 0.000 0.832 45 E CB -0.878 28.831 29.700 0.015 0.000 0.756 45 E HN 0.520 8.888 8.360 0.014 0.000 0.491 46 E N 0.903 121.110 120.200 0.011 0.000 2.012 46 E HA -0.489 3.866 4.350 0.008 0.000 0.197 46 E C 2.069 178.675 176.600 0.009 0.000 1.007 46 E CA 3.712 60.117 56.400 0.009 0.000 0.816 46 E CB -0.106 29.599 29.700 0.008 0.000 0.762 46 E HN -0.619 7.708 8.360 0.011 0.039 0.451 47 E N -1.813 118.393 120.200 0.010 0.000 2.153 47 E HA -0.263 4.091 4.350 0.006 0.000 0.194 47 E C 2.378 178.983 176.600 0.010 0.000 0.988 47 E CA 2.447 58.852 56.400 0.009 0.000 0.811 47 E CB -0.729 28.976 29.700 0.010 0.000 0.746 47 E HN -0.142 8.224 8.360 0.010 0.000 0.466 48 L N 1.168 122.399 121.223 0.014 0.000 2.017 48 L HA -0.345 4.005 4.340 0.017 0.000 0.208 48 L C 1.975 178.852 176.870 0.012 0.000 1.073 48 L CA 3.766 58.616 54.840 0.017 0.000 0.745 48 L CB 0.019 42.093 42.059 0.024 0.000 0.894 48 L HN -0.578 7.564 8.230 0.015 0.097 0.432 49 Q N -1.444 118.363 119.800 0.011 0.000 2.083 49 Q HA -0.419 3.927 4.340 0.010 0.000 0.198 49 Q C 2.335 178.338 176.000 0.005 0.000 0.969 49 Q CA 3.805 59.614 55.803 0.009 0.000 0.838 49 Q CB -0.092 28.652 28.738 0.010 0.000 0.900 49 Q HN 0.472 8.637 8.270 0.012 0.111 0.436 50 D N 0.401 120.804 120.400 0.004 0.000 2.117 50 D HA -0.216 4.424 4.640 0.001 0.000 0.198 50 D C 2.278 178.577 176.300 -0.002 0.000 0.982 50 D CA 3.062 57.063 54.000 0.001 0.000 0.828 50 D CB -0.272 40.529 40.800 0.002 0.000 0.967 50 D HN 0.102 8.476 8.370 0.006 0.000 0.464 51 M N 1.165 120.764 119.600 -0.002 0.000 2.117 51 M HA -0.301 4.173 4.480 -0.009 0.000 0.262 51 M C 1.935 178.229 176.300 -0.011 0.000 1.065 51 M CA 3.426 58.722 55.300 -0.007 0.000 1.114 51 M CB 0.095 32.693 32.600 -0.005 0.000 1.361 51 M HN 0.255 8.417 8.290 0.002 0.129 0.408 52 I N -1.523 119.043 120.570 -0.006 0.000 2.252 52 I HA -0.387 3.775 4.170 -0.013 0.000 0.245 52 I C 2.290 178.404 176.117 -0.005 0.000 1.102 52 I CA 3.287 64.583 61.300 -0.007 0.000 1.385 52 I CB -1.379 36.621 38.000 0.000 0.000 1.064 52 I HN -0.115 8.094 8.210 -0.001 0.000 0.414 53 S N -0.964 114.734 115.700 -0.002 0.000 2.453 53 S HA -0.278 4.192 4.470 0.000 0.000 0.231 53 S C 1.518 176.114 174.600 -0.007 0.000 1.005 53 S CA 2.957 61.156 58.200 -0.002 0.000 0.949 53 S CB -0.204 62.996 63.200 0.001 0.000 0.774 53 S HN -0.187 8.123 8.310 -0.001 0.000 0.510 54 E N 1.257 121.451 120.200 -0.010 0.000 2.077 54 E HA -0.221 4.122 4.350 -0.012 0.000 0.193 54 E C 1.696 178.284 176.600 -0.020 0.000 0.989 54 E CA 2.436 58.828 56.400 -0.014 0.000 0.800 54 E CB 0.179 29.870 29.700 -0.015 0.000 0.746 54 E HN -0.263 7.944 8.360 -0.009 0.147 0.452 55 V N -2.565 117.334 119.914 -0.025 0.000 2.426 55 V HA -0.176 3.921 4.120 -0.038 0.000 0.242 55 V C 0.595 176.673 176.094 -0.026 0.000 1.036 55 V CA 2.151 64.430 62.300 -0.035 0.000 1.044 55 V CB 0.657 32.450 31.823 -0.050 0.000 0.688 55 V HN -0.886 7.290 8.190 -0.023 0.000 0.462 56 D N 0.578 120.968 120.400 -0.016 0.000 2.356 56 D HA -0.132 4.693 4.640 -0.006 -0.188 0.272 56 D C 0.898 177.194 176.300 -0.006 0.000 1.337 56 D CA 1.480 55.477 54.000 -0.006 0.000 0.970 56 D CB -0.635 40.168 40.800 0.006 0.000 1.092 56 D HN -0.404 7.958 8.370 -0.014 0.000 0.516 57 A N 6.635 129.450 122.820 -0.008 0.000 1.848 57 A HA -0.386 3.929 4.320 -0.009 0.000 0.217 57 A C 0.458 178.041 177.584 -0.001 0.000 1.220 57 A CA 3.031 55.064 52.037 -0.007 0.000 0.645 57 A CB -0.332 18.663 19.000 -0.008 0.000 0.842 57 A HN 0.034 8.178 8.150 -0.011 0.000 0.451 58 D N -4.673 115.728 120.400 0.002 0.000 2.400 58 D HA -0.169 4.473 4.640 0.004 0.000 0.242 58 D C 1.104 177.408 176.300 0.007 0.000 1.077 58 D CA -0.810 53.193 54.000 0.005 0.000 0.943 58 D CB -1.627 39.178 40.800 0.009 0.000 0.882 58 D HN -0.036 8.336 8.370 0.003 0.000 0.529 59 G N -0.452 108.351 108.800 0.006 0.000 2.263 59 G HA2 -0.405 3.582 3.960 0.008 0.000 0.266 59 G HA3 -0.405 3.558 3.960 0.005 0.000 0.266 59 G C 0.538 175.445 174.900 0.011 0.000 0.817 59 G CA 1.353 46.457 45.100 0.007 0.000 1.111 59 G HN -0.163 7.914 8.290 0.003 0.215 0.445 60 N N -1.160 117.549 118.700 0.015 0.000 2.494 60 N HA -0.165 4.584 4.740 0.015 0.000 0.182 60 N C 1.148 176.670 175.510 0.020 0.000 1.076 60 N CA -0.086 52.975 53.050 0.018 0.000 0.908 60 N CB 0.191 38.692 38.487 0.023 0.000 0.967 60 N HN -0.608 7.939 8.380 0.017 -0.156 0.449 61 G N -1.434 107.378 108.800 0.020 0.000 2.179 61 G HA2 -0.259 3.711 3.960 0.016 0.000 0.220 61 G HA3 -0.259 3.712 3.960 0.019 0.000 0.220 61 G C -1.689 173.226 174.900 0.025 0.000 0.990 61 G CA -0.187 44.925 45.100 0.020 0.000 0.646 61 G HN 0.421 8.670 8.290 0.019 0.052 0.517 62 T N -2.531 112.043 114.554 0.033 0.000 2.909 62 T HA 0.785 5.289 4.350 0.038 -0.131 0.299 62 T C -0.999 173.739 174.700 0.063 0.000 1.073 62 T CA -2.144 59.984 62.100 0.046 0.000 0.999 62 T CB 3.418 72.320 68.868 0.056 0.000 1.098 62 T HN -0.358 8.223 8.240 0.033 -0.321 0.477 63 I N 3.827 124.447 120.570 0.084 0.000 2.315 63 I HA 0.230 4.862 4.170 0.092 -0.407 0.291 63 I C -1.165 175.081 176.117 0.215 0.000 1.006 63 I CA -0.612 60.764 61.300 0.127 0.000 1.265 63 I CB 0.994 39.080 38.000 0.143 0.000 1.387 63 I HN 0.499 8.749 8.210 0.068 0.000 0.475 64 E N 7.642 127.939 120.200 0.162 0.000 2.349 64 E HA 0.169 4.640 4.350 0.201 0.000 0.262 64 E C 0.363 177.051 176.600 0.146 0.000 1.088 64 E CA -1.634 54.862 56.400 0.162 0.000 0.899 64 E CB 2.690 32.449 29.700 0.097 0.000 1.044 64 E HN 0.586 9.470 8.360 0.108 -0.459 0.420 65 F N 5.062 124.938 119.950 -0.123 0.000 2.063 65 F HA -0.449 3.823 4.527 -0.426 0.000 0.298 65 F C 0.527 176.292 175.800 -0.058 0.000 1.109 65 F CA 5.744 63.583 58.000 -0.270 0.000 1.212 65 F CB 0.140 38.903 39.000 -0.395 0.000 0.973 65 F HN 0.569 8.937 8.300 0.113 0.000 0.480 66 D N -2.102 118.248 120.400 -0.084 0.000 2.149 66 D HA -0.371 4.075 4.640 -0.324 0.000 0.198 66 D C 2.097 178.270 176.300 -0.212 0.000 0.990 66 D CA 3.404 57.299 54.000 -0.175 0.000 0.839 66 D CB -0.502 40.302 40.800 0.007 0.000 0.948 66 D HN 0.269 8.738 8.370 0.165 0.000 0.460 67 E N -0.360 119.780 120.200 -0.099 0.000 2.046 67 E HA -0.315 3.973 4.350 -0.103 0.000 0.190 67 E C 2.348 178.881 176.600 -0.112 0.000 0.982 67 E CA 2.896 59.249 56.400 -0.077 0.000 0.800 67 E CB -0.126 29.575 29.700 0.002 0.000 0.756 67 E HN -0.856 7.372 8.360 -0.032 0.113 0.449 68 F N 1.931 121.765 119.950 -0.194 0.000 2.102 68 F HA -0.416 4.033 4.527 -0.129 0.000 0.298 68 F C 1.321 176.905 175.800 -0.362 0.000 1.105 68 F CA 3.834 61.729 58.000 -0.174 0.000 1.239 68 F CB 0.228 39.259 39.000 0.051 0.000 0.991 68 F HN 0.528 8.784 8.300 0.117 0.114 0.474 69 L N -1.075 119.850 121.223 -0.497 0.000 1.955 69 L HA -0.596 3.205 4.340 -0.899 0.000 0.213 69 L C 1.452 177.916 176.870 -0.677 0.000 1.072 69 L CA 3.802 58.191 54.840 -0.752 0.000 0.755 69 L CB -0.196 41.360 42.059 -0.838 0.000 0.888 69 L HN 0.636 8.451 8.230 -0.512 0.108 0.432 70 S N -1.358 114.070 115.700 -0.454 0.000 2.370 70 S HA -0.337 3.944 4.470 -0.316 0.000 0.226 70 S C 2.217 176.618 174.600 -0.332 0.000 1.033 70 S CA 3.460 61.462 58.200 -0.331 0.000 1.011 70 S CB -0.150 62.919 63.200 -0.218 0.000 0.852 70 S HN -0.544 7.519 8.310 -0.413 0.000 0.457 71 L N 1.841 122.853 121.223 -0.352 0.000 1.978 71 L HA -0.376 3.829 4.340 -0.226 0.000 0.218 71 L C 1.479 178.135 176.870 -0.356 0.000 1.075 71 L CA 3.360 58.006 54.840 -0.322 0.000 0.767 71 L CB -0.325 41.525 42.059 -0.349 0.000 0.890 71 L HN 0.347 8.249 8.230 -0.350 0.118 0.434 72 M N -2.381 116.898 119.600 -0.534 0.000 2.134 72 M HA -0.134 4.189 4.480 -0.261 0.000 0.262 72 M C 2.417 178.533 176.300 -0.307 0.000 1.076 72 M CA 0.740 55.798 55.300 -0.402 0.000 1.143 72 M CB -1.161 31.174 32.600 -0.441 0.000 1.346 72 M HN -0.420 7.427 8.290 -0.739 0.000 0.421 73 A N -0.523 121.982 122.820 -0.526 0.000 1.958 73 A HA -0.380 3.850 4.320 -0.151 0.000 0.221 73 A C 1.404 178.891 177.584 -0.163 0.000 1.178 73 A CA 2.687 54.530 52.037 -0.324 0.000 0.642 73 A CB -0.424 18.324 19.000 -0.420 0.000 0.816 73 A HN 0.520 8.168 8.150 -0.837 0.000 0.453 74 K N -1.902 118.386 120.400 -0.187 0.000 1.980 74 K HA -0.195 4.068 4.320 -0.094 0.000 0.208 74 K C 0.734 177.284 176.600 -0.084 0.000 1.043 74 K CA 1.690 57.905 56.287 -0.119 0.000 0.938 74 K CB 0.604 33.029 32.500 -0.126 0.000 0.724 74 K HN 0.038 8.007 8.250 -0.255 0.128 0.438 75 K N 0.478 120.821 120.400 -0.096 0.000 2.336 75 K HA -0.158 4.134 4.320 -0.046 0.000 0.290 75 K C -1.110 175.470 176.600 -0.032 0.000 1.067 75 K CA 0.894 57.145 56.287 -0.061 0.000 0.962 75 K CB -0.312 32.146 32.500 -0.070 0.000 1.008 75 K HN -0.534 7.636 8.250 -0.134 0.000 0.467 76 V N 4.624 124.532 119.914 -0.010 0.000 3.020 76 V HA -0.036 4.098 4.120 0.023 0.000 0.275 76 V C -0.893 175.211 176.094 0.017 0.000 0.868 76 V CA 0.527 62.836 62.300 0.015 0.000 1.087 76 V CB 1.048 32.889 31.823 0.030 0.000 0.954 76 V HN -0.008 8.173 8.190 -0.015 0.000 0.495 77 K N 2.340 122.750 120.400 0.016 0.000 3.959 77 K HA 0.582 4.913 4.320 0.017 0.000 0.251 77 K C -0.602 176.014 176.600 0.026 0.000 1.293 77 K CA -0.056 56.241 56.287 0.017 0.000 1.563 77 K CB 1.527 34.033 32.500 0.009 0.000 2.393 77 K HN -0.121 8.138 8.250 0.014 0.000 0.488 78 D N -2.285 118.130 120.400 0.024 0.000 1.952 78 D HA -0.017 4.647 4.640 0.040 0.000 0.047 78 D C -0.601 175.715 176.300 0.028 0.000 1.444 78 D CA 0.600 54.619 54.000 0.032 0.000 0.875 78 D CB -0.407 40.412 40.800 0.033 0.000 3.060 78 D HN -0.335 8.046 8.370 0.018 0.000 0.193 79 T N 0.096 114.663 114.554 0.023 0.000 7.679 79 T HA -0.311 4.049 4.350 0.016 0.000 0.300 79 T C -1.847 172.868 174.700 0.025 0.000 2.098 79 T CA 1.360 63.472 62.100 0.020 0.000 3.313 79 T CB 0.058 68.936 68.868 0.016 0.000 1.898 79 T HN -0.153 8.100 8.240 0.021 0.000 1.144 80 D N 0.064 120.484 120.400 0.033 0.000 2.365 80 D HA 0.261 4.922 4.640 0.035 0.000 0.235 80 D C -1.102 175.229 176.300 0.052 0.000 1.368 80 D CA -0.209 53.814 54.000 0.039 0.000 1.001 80 D CB 1.956 42.780 40.800 0.041 0.000 1.364 80 D HN 0.065 8.760 8.370 0.036 -0.303 0.577 81 A N 4.661 127.511 122.820 0.050 0.000 1.841 81 A HA -0.241 4.118 4.320 0.065 0.000 0.214 81 A C 1.252 178.888 177.584 0.088 0.000 1.195 81 A CA 3.036 55.111 52.037 0.063 0.000 0.611 81 A CB 0.286 19.317 19.000 0.051 0.000 0.835 81 A HN 0.309 8.484 8.150 0.042 0.000 0.443 82 E N -1.082 119.166 120.200 0.078 0.000 2.273 82 E HA -0.475 3.944 4.350 0.114 0.000 0.198 82 E C 1.464 178.122 176.600 0.097 0.000 1.002 82 E CA 3.020 59.473 56.400 0.089 0.000 0.828 82 E CB -0.856 28.879 29.700 0.058 0.000 0.747 82 E HN 0.279 8.676 8.360 0.062 0.000 0.491 83 E N -1.334 118.918 120.200 0.086 0.000 2.042 83 E HA -0.257 4.142 4.350 0.082 0.000 0.189 83 E C 2.025 178.693 176.600 0.114 0.000 0.974 83 E CA 2.937 59.389 56.400 0.087 0.000 0.806 83 E CB -0.157 29.584 29.700 0.068 0.000 0.769 83 E HN -0.404 7.831 8.360 0.076 0.170 0.451 84 E N 0.891 121.162 120.200 0.118 0.000 2.107 84 E HA -0.212 4.221 4.350 0.138 0.000 0.191 84 E C 2.609 179.335 176.600 0.211 0.000 0.982 84 E CA 2.617 59.103 56.400 0.144 0.000 0.809 84 E CB 0.126 29.898 29.700 0.120 0.000 0.756 84 E HN -0.544 7.877 8.360 0.100 0.000 0.459 85 L N -1.733 119.617 121.223 0.213 0.000 2.093 85 L HA -0.190 4.359 4.340 0.349 0.000 0.208 85 L C 2.282 179.383 176.870 0.385 0.000 1.085 85 L CA 3.003 58.022 54.840 0.299 0.000 0.755 85 L CB -0.733 41.472 42.059 0.244 0.000 0.904 85 L HN 0.776 8.992 8.230 0.167 0.114 0.435 86 K N -1.047 119.523 120.400 0.282 0.000 2.098 86 K HA -0.229 4.291 4.320 0.333 0.000 0.203 86 K C 1.785 178.533 176.600 0.246 0.000 1.051 86 K CA 3.070 59.514 56.287 0.261 0.000 0.957 86 K CB -0.010 32.575 32.500 0.140 0.000 0.738 86 K HN -0.649 7.717 8.250 0.214 0.012 0.447 87 E N -0.168 120.143 120.200 0.185 0.000 2.058 87 E HA -0.313 4.101 4.350 0.106 0.000 0.194 87 E C 2.045 178.732 176.600 0.146 0.000 0.997 87 E CA 3.138 59.620 56.400 0.136 0.000 0.801 87 E CB -0.156 29.608 29.700 0.107 0.000 0.746 87 E HN 0.152 8.495 8.360 0.171 0.120 0.450 88 A N -1.285 121.673 122.820 0.229 0.000 1.845 88 A HA -0.261 4.144 4.320 0.141 0.000 0.215 88 A C 1.838 179.616 177.584 0.323 0.000 1.195 88 A CA 3.016 55.226 52.037 0.288 0.000 0.616 88 A CB -0.988 18.307 19.000 0.492 0.000 0.832 88 A HN -0.236 8.068 8.150 0.257 0.000 0.443 89 F N -0.648 119.413 119.950 0.185 0.000 2.120 89 F HA -0.441 4.067 4.527 -0.031 0.000 0.300 89 F C 1.673 177.523 175.800 0.083 0.000 1.095 89 F CA 3.585 61.637 58.000 0.087 0.000 1.249 89 F CB 0.213 39.323 39.000 0.183 0.000 0.995 89 F HN -0.725 7.875 8.300 0.500 0.000 0.480 90 K N -2.976 117.533 120.400 0.182 0.000 2.103 90 K HA -0.332 4.021 4.320 0.055 0.000 0.207 90 K C 1.933 178.479 176.600 -0.090 0.000 1.048 90 K CA 3.048 59.362 56.287 0.046 0.000 0.930 90 K CB -0.590 31.957 32.500 0.078 0.000 0.716 90 K HN 0.357 8.666 8.250 0.291 0.116 0.444 91 V N -1.103 118.734 119.914 -0.127 0.000 2.323 91 V HA -0.356 3.658 4.120 -0.177 0.000 0.244 91 V C 2.593 178.484 176.094 -0.338 0.000 1.041 91 V CA 3.336 65.486 62.300 -0.250 0.000 1.025 91 V CB -0.232 31.377 31.823 -0.356 0.000 0.656 91 V HN -0.534 7.501 8.190 -0.064 0.117 0.451 92 F N -0.699 119.097 119.950 -0.256 0.000 2.102 92 F HA -0.292 4.114 4.527 -0.201 0.000 0.298 92 F C 2.010 177.580 175.800 -0.383 0.000 1.105 92 F CA 3.181 60.989 58.000 -0.319 0.000 1.239 92 F CB 0.061 38.788 39.000 -0.456 0.000 0.991 92 F HN 0.062 8.213 8.300 -0.249 0.000 0.474 93 D N -1.936 118.205 120.400 -0.432 0.000 2.994 93 D HA 0.238 4.907 4.640 -0.303 -0.211 0.240 93 D C 0.726 176.886 176.300 -0.233 0.000 1.195 93 D CA -2.281 51.449 54.000 -0.450 0.000 0.957 93 D CB -1.781 38.474 40.800 -0.910 0.000 1.105 93 D HN 0.386 8.284 8.370 -0.591 0.118 0.477 94 K N 1.436 121.747 120.400 -0.148 0.000 2.049 94 K HA -0.365 4.000 4.320 -0.097 -0.103 0.219 94 K C 0.718 177.274 176.600 -0.073 0.000 1.056 94 K CA 2.695 58.924 56.287 -0.096 0.000 0.946 94 K CB -0.208 32.250 32.500 -0.069 0.000 0.723 94 K HN -0.375 7.715 8.250 -0.136 0.078 0.453 95 D N -4.799 115.565 120.400 -0.061 0.000 2.378 95 D HA -0.163 4.458 4.640 -0.032 0.000 0.222 95 D C 0.081 176.359 176.300 -0.036 0.000 0.980 95 D CA 0.308 54.286 54.000 -0.038 0.000 0.907 95 D CB -0.250 40.538 40.800 -0.019 0.000 0.899 95 D HN -0.529 7.954 8.370 -0.063 -0.150 0.527 96 Q N -3.323 116.441 119.800 -0.060 0.000 2.447 96 Q HA -0.369 4.135 4.340 -0.033 -0.183 0.348 96 Q C -0.734 175.252 176.000 -0.023 0.000 1.421 96 Q CA 0.772 56.558 55.803 -0.028 0.000 0.978 96 Q CB -2.099 26.638 28.738 -0.001 0.000 1.191 96 Q HN 0.422 8.384 8.270 -0.096 0.250 0.371 97 N N -1.218 117.452 118.700 -0.050 0.000 2.254 97 N HA -0.022 4.688 4.740 -0.049 0.000 0.190 97 N C 0.767 176.062 175.510 -0.359 0.000 1.107 97 N CA -0.443 52.559 53.050 -0.080 0.000 0.869 97 N CB 1.016 39.526 38.487 0.039 0.000 0.983 97 N HN -0.340 8.526 8.380 -0.063 -0.524 0.487 98 G N -0.574 108.058 108.800 -0.279 0.000 2.176 98 G HA2 -0.355 3.632 3.960 0.046 0.000 0.232 98 G HA3 -0.355 3.082 3.960 -0.871 0.000 0.232 98 G C -2.016 172.537 174.900 -0.579 0.000 0.986 98 G CA 0.339 45.163 45.100 -0.460 0.000 0.643 98 G HN 0.656 9.381 8.290 -0.041 -0.460 0.522 99 Y N -2.683 117.774 120.300 0.261 0.000 2.534 99 Y HA 0.543 5.427 4.550 0.253 -0.182 0.345 99 Y C -0.775 175.151 175.900 0.042 0.000 1.031 99 Y CA -2.270 55.935 58.100 0.176 0.000 1.022 99 Y CB 3.004 41.528 38.460 0.107 0.000 1.292 99 Y HN -0.183 8.425 8.280 -0.185 -0.440 0.459 100 I N 3.498 124.164 120.570 0.161 0.000 2.297 100 I HA 0.148 4.283 4.170 -0.058 0.000 0.291 100 I C 0.017 176.171 176.117 0.062 0.000 1.033 100 I CA -0.576 60.732 61.300 0.013 0.000 1.253 100 I CB 0.653 38.610 38.000 -0.072 0.000 1.396 100 I HN 0.955 9.179 8.210 0.239 0.129 0.476 101 S N 7.409 123.141 115.700 0.054 0.000 2.586 101 S HA 0.305 4.811 4.470 0.059 0.000 0.274 101 S C 0.890 175.518 174.600 0.047 0.000 1.281 101 S CA -1.687 56.546 58.200 0.054 0.000 1.035 101 S CB 2.248 65.477 63.200 0.049 0.000 0.962 101 S HN -0.398 8.146 8.310 0.034 -0.213 0.512 102 A N 5.150 127.995 122.820 0.043 0.000 1.903 102 A HA -0.397 3.951 4.320 0.046 0.000 0.219 102 A C 1.607 179.222 177.584 0.052 0.000 1.191 102 A CA 4.072 56.135 52.037 0.044 0.000 0.638 102 A CB -0.804 18.216 19.000 0.034 0.000 0.823 102 A HN 0.784 8.957 8.150 0.039 0.000 0.451 103 S N -0.861 114.865 115.700 0.044 0.000 2.370 103 S HA -0.425 4.073 4.470 0.048 0.000 0.226 103 S C 2.365 177.003 174.600 0.064 0.000 1.033 103 S CA 3.321 61.548 58.200 0.045 0.000 1.011 103 S CB -1.030 62.186 63.200 0.026 0.000 0.852 103 S HN -0.164 8.165 8.310 0.037 0.003 0.457 104 E N 2.937 123.171 120.200 0.056 0.000 2.072 104 E HA -0.305 4.081 4.350 0.060 0.000 0.191 104 E C 2.369 179.039 176.600 0.117 0.000 0.985 104 E CA 2.787 59.227 56.400 0.066 0.000 0.801 104 E CB -0.113 29.606 29.700 0.031 0.000 0.750 104 E HN -0.486 7.817 8.360 0.046 0.084 0.452 105 L N -0.832 120.468 121.223 0.129 0.000 2.217 105 L HA -0.205 4.320 4.340 0.308 0.000 0.211 105 L C 1.420 178.370 176.870 0.134 0.000 1.107 105 L CA 2.099 57.049 54.840 0.183 0.000 0.783 105 L CB -0.315 41.819 42.059 0.126 0.000 0.919 105 L HN 0.287 8.506 8.230 0.094 0.068 0.442 106 R N -1.090 119.472 120.500 0.104 0.000 2.073 106 R HA -0.434 3.949 4.340 0.072 0.000 0.234 106 R C 1.795 178.154 176.300 0.098 0.000 1.134 106 R CA 3.611 59.763 56.100 0.087 0.000 0.952 106 R CB -0.387 29.959 30.300 0.076 0.000 0.850 106 R HN 0.500 8.589 8.270 0.096 0.238 0.433 107 H N -0.181 118.899 119.070 0.016 0.000 2.276 107 H HA -0.200 4.354 4.556 -0.003 0.000 0.301 107 H C 2.471 177.791 175.328 -0.014 0.000 1.073 107 H CA 3.475 59.520 56.048 -0.005 0.000 1.311 107 H CB 0.763 30.513 29.762 -0.021 0.000 1.379 107 H HN -0.481 7.918 8.280 0.198 0.000 0.494 108 V N -1.132 118.708 119.914 -0.123 0.000 2.764 108 V HA -0.444 3.457 4.120 -0.366 0.000 0.261 108 V C 1.243 177.258 176.094 -0.132 0.000 1.108 108 V CA 3.660 65.830 62.300 -0.217 0.000 1.129 108 V CB -0.590 31.114 31.823 -0.199 0.000 0.701 108 V HN -0.299 7.931 8.190 0.065 0.000 0.495 109 M N 0.507 120.077 119.600 -0.051 0.000 2.299 109 M HA -0.134 4.359 4.480 0.021 0.000 0.238 109 M C 1.728 177.995 176.300 -0.056 0.000 1.174 109 M CA 2.073 57.368 55.300 -0.007 0.000 1.191 109 M CB 0.506 33.132 32.600 0.043 0.000 1.207 109 M HN -0.672 7.393 8.290 -0.029 0.208 0.462 110 I N 1.900 122.444 120.570 -0.044 0.000 2.248 110 I HA -0.533 3.888 4.170 -0.021 -0.263 0.248 110 I C 1.516 177.579 176.117 -0.091 0.000 1.107 110 I CA 3.264 64.540 61.300 -0.039 0.000 1.373 110 I CB -0.072 37.928 38.000 -0.001 0.000 1.055 110 I HN -0.235 7.966 8.210 -0.015 0.000 0.418 111 N N -0.834 117.736 118.700 -0.218 0.000 2.586 111 N HA -0.263 4.362 4.740 -0.191 0.000 0.191 111 N C 0.486 175.888 175.510 -0.181 0.000 1.085 111 N CA 2.471 55.337 53.050 -0.307 0.000 0.921 111 N CB 0.043 38.044 38.487 -0.810 0.000 0.954 111 N HN 0.175 8.277 8.380 -0.269 0.116 0.448 112 L N -3.066 118.080 121.223 -0.128 0.000 2.667 112 L HA 0.169 4.455 4.340 -0.090 0.000 0.232 112 L C -0.184 176.660 176.870 -0.044 0.000 1.138 112 L CA -0.272 54.519 54.840 -0.082 0.000 0.921 112 L CB 0.624 42.644 42.059 -0.065 0.000 1.180 112 L HN -0.183 7.738 8.230 -0.121 0.237 0.487 113 G N 0.183 108.961 108.800 -0.037 0.000 2.452 113 G HA2 -0.363 3.591 3.960 -0.011 0.000 0.275 113 G HA3 -0.363 3.591 3.960 -0.010 0.000 0.275 113 G C -1.531 173.365 174.900 -0.006 0.000 1.131 113 G CA -0.117 44.974 45.100 -0.015 0.000 1.031 113 G HN 0.288 8.351 8.290 -0.051 0.196 0.511 114 E N 0.224 120.421 120.200 -0.006 0.000 2.287 114 E HA 0.106 4.459 4.350 0.006 0.000 0.274 114 E C -1.290 175.314 176.600 0.007 0.000 0.896 114 E CA -0.897 55.505 56.400 0.003 0.000 0.788 114 E CB 3.229 32.933 29.700 0.006 0.000 1.244 114 E HN -0.639 7.714 8.360 -0.012 0.000 0.408 115 K N 4.369 124.776 120.400 0.010 0.000 2.257 115 K HA 0.186 4.514 4.320 0.014 0.000 0.270 115 K C -0.907 175.701 176.600 0.014 0.000 1.098 115 K CA -0.338 55.957 56.287 0.013 0.000 0.943 115 K CB -0.647 31.860 32.500 0.012 0.000 1.316 115 K HN 0.364 8.619 8.250 0.010 0.000 0.447 116 L N 5.120 126.353 121.223 0.017 0.000 2.469 116 L HA 0.479 5.019 4.340 0.016 -0.191 0.253 116 L C 1.159 178.039 176.870 0.017 0.000 1.143 116 L CA -0.980 53.870 54.840 0.018 0.000 0.804 116 L CB 1.236 43.308 42.059 0.022 0.000 1.214 116 L HN 0.112 8.353 8.230 0.018 0.000 0.476 117 T N -3.059 111.504 114.554 0.016 0.000 2.930 117 T HA 0.347 4.705 4.350 0.014 0.000 0.290 117 T C 0.164 174.873 174.700 0.015 0.000 1.052 117 T CA -2.138 59.971 62.100 0.014 0.000 1.017 117 T CB 2.713 71.588 68.868 0.012 0.000 1.137 117 T HN -0.259 8.150 8.240 0.016 -0.159 0.511 118 D N 2.214 122.622 120.400 0.013 0.000 2.149 118 D HA -0.413 4.236 4.640 0.015 0.000 0.194 118 D C 2.150 178.457 176.300 0.012 0.000 1.001 118 D CA 3.894 57.902 54.000 0.013 0.000 0.849 118 D CB -0.697 40.110 40.800 0.011 0.000 0.939 118 D HN 0.468 8.845 8.370 0.012 0.000 0.449 119 E N -0.475 119.732 120.200 0.011 0.000 2.051 119 E HA -0.309 4.046 4.350 0.009 0.000 0.192 119 E C 2.489 179.096 176.600 0.011 0.000 0.991 119 E CA 3.019 59.425 56.400 0.010 0.000 0.799 119 E CB -0.215 29.490 29.700 0.008 0.000 0.748 119 E HN 0.131 8.492 8.360 0.010 0.005 0.449 120 E N -0.076 120.132 120.200 0.013 0.000 2.072 120 E HA -0.302 4.056 4.350 0.013 0.000 0.191 120 E C 2.800 179.411 176.600 0.018 0.000 0.985 120 E CA 2.760 59.169 56.400 0.015 0.000 0.801 120 E CB 0.002 29.711 29.700 0.016 0.000 0.750 120 E HN -0.739 7.555 8.360 0.013 0.074 0.452 121 V N -0.325 119.601 119.914 0.019 0.000 2.332 121 V HA -0.475 3.661 4.120 0.027 0.000 0.248 121 V C 2.037 178.143 176.094 0.020 0.000 1.055 121 V CA 4.544 66.858 62.300 0.023 0.000 1.038 121 V CB -0.816 31.021 31.823 0.023 0.000 0.651 121 V HN 0.684 8.771 8.190 0.018 0.114 0.450 122 E N -0.497 119.713 120.200 0.016 0.000 2.007 122 E HA -0.442 3.917 4.350 0.015 0.000 0.194 122 E C 2.061 178.668 176.600 0.013 0.000 0.999 122 E CA 3.608 60.016 56.400 0.014 0.000 0.811 122 E CB -0.438 29.269 29.700 0.011 0.000 0.762 122 E HN -0.429 7.940 8.360 0.015 0.000 0.450 123 Q N -0.901 118.906 119.800 0.012 0.000 2.226 123 Q HA -0.311 4.034 4.340 0.008 0.000 0.204 123 Q C 2.653 178.660 176.000 0.012 0.000 0.975 123 Q CA 2.898 58.707 55.803 0.010 0.000 0.866 123 Q CB -0.075 28.668 28.738 0.008 0.000 0.915 123 Q HN -0.402 7.874 8.270 0.011 0.000 0.440 124 M N 0.835 120.445 119.600 0.016 0.000 2.065 124 M HA -0.316 4.175 4.480 0.018 0.000 0.259 124 M C 1.674 177.986 176.300 0.019 0.000 1.069 124 M CA 2.656 57.968 55.300 0.020 0.000 1.110 124 M CB -0.429 32.187 32.600 0.027 0.000 1.328 124 M HN 0.164 8.242 8.290 0.017 0.222 0.405 125 I N -1.222 119.361 120.570 0.021 0.000 2.731 125 I HA -0.308 3.874 4.170 0.020 0.000 0.260 125 I C 0.905 177.034 176.117 0.019 0.000 1.138 125 I CA 1.805 63.117 61.300 0.021 0.000 1.461 125 I CB 0.319 38.335 38.000 0.025 0.000 1.128 125 I HN -0.363 7.860 8.210 0.021 0.000 0.438 126 K N -0.204 120.206 120.400 0.016 0.000 2.209 126 K HA -0.385 3.943 4.320 0.013 0.000 0.204 126 K C 1.686 178.292 176.600 0.010 0.000 1.048 126 K CA 3.422 59.716 56.287 0.012 0.000 0.940 126 K CB -0.308 32.198 32.500 0.009 0.000 0.729 126 K HN 0.547 8.700 8.250 0.016 0.107 0.451 127 E N -1.567 118.638 120.200 0.008 0.000 2.028 127 E HA -0.207 4.144 4.350 0.001 0.000 0.191 127 E C 0.991 177.592 176.600 0.002 0.000 0.988 127 E CA 2.188 58.590 56.400 0.003 0.000 0.799 127 E CB -0.171 29.529 29.700 0.001 0.000 0.755 127 E HN -0.654 7.588 8.360 0.010 0.124 0.447 128 A N -2.669 120.156 122.820 0.008 0.000 1.898 128 A HA -0.171 4.147 4.320 -0.004 0.000 0.216 128 A C 0.219 177.819 177.584 0.025 0.000 1.181 128 A CA 1.238 53.283 52.037 0.013 0.000 0.620 128 A CB 0.082 19.102 19.000 0.033 0.000 0.819 128 A HN -0.485 7.671 8.150 0.011 0.000 0.442 129 D N -0.544 119.873 120.400 0.029 0.000 2.356 129 D HA -0.186 4.666 4.640 0.047 -0.184 0.272 129 D C 0.636 176.948 176.300 0.019 0.000 1.337 129 D CA 0.162 54.181 54.000 0.032 0.000 0.970 129 D CB -0.683 40.133 40.800 0.026 0.000 1.092 129 D HN -0.207 8.178 8.370 0.026 0.000 0.516 130 L N 4.445 125.680 121.223 0.020 0.000 2.240 130 L HA -0.125 4.218 4.340 0.006 0.000 0.211 130 L C 1.207 178.082 176.870 0.008 0.000 1.106 130 L CA 1.776 56.623 54.840 0.011 0.000 0.793 130 L CB -0.000 42.065 42.059 0.010 0.000 0.927 130 L HN -0.388 8.180 8.230 0.030 -0.320 0.446 131 D N -3.967 116.439 120.400 0.010 0.000 2.340 131 D HA 0.042 4.683 4.640 0.000 0.000 0.220 131 D C 1.034 177.332 176.300 -0.004 0.000 1.039 131 D CA 0.379 54.380 54.000 0.001 0.000 0.866 131 D CB -0.338 40.460 40.800 -0.004 0.000 0.913 131 D HN -0.278 8.333 8.370 0.017 -0.230 0.523 132 G N -0.208 108.592 108.800 0.001 0.000 2.296 132 G HA2 -0.294 3.682 3.960 0.003 0.000 0.282 132 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.282 132 G C -0.026 174.870 174.900 -0.007 0.000 1.014 132 G CA 1.091 46.191 45.100 -0.001 0.000 0.812 132 G HN -0.322 7.892 8.290 0.006 0.079 0.508 133 D N 0.039 120.431 120.400 -0.013 0.000 2.325 133 D HA -0.122 4.502 4.640 -0.026 0.000 0.234 133 D C 1.429 177.717 176.300 -0.020 0.000 1.122 133 D CA -1.130 52.853 54.000 -0.027 0.000 0.850 133 D CB -0.324 40.443 40.800 -0.055 0.000 0.921 133 D HN -0.689 7.923 8.370 -0.009 -0.248 0.513 134 G N 0.195 108.993 108.800 -0.004 0.000 2.187 134 G HA2 -0.573 3.393 3.960 0.010 0.000 0.261 134 G HA3 -0.573 3.388 3.960 0.002 0.000 0.261 134 G C -1.821 173.088 174.900 0.014 0.000 1.000 134 G CA 0.791 45.894 45.100 0.005 0.000 0.718 134 G HN 0.174 8.413 8.290 -0.001 0.050 0.519 135 Q N -3.228 116.582 119.800 0.017 0.000 2.418 135 Q HA 0.523 5.066 4.340 0.059 -0.168 0.282 135 Q C -1.463 174.584 176.000 0.078 0.000 1.044 135 Q CA -1.369 54.463 55.803 0.047 0.000 0.813 135 Q CB 5.420 34.174 28.738 0.027 0.000 1.428 135 Q HN -0.427 8.239 8.270 0.008 -0.391 0.402 136 V N 2.908 122.899 119.914 0.129 0.000 2.409 136 V HA 0.285 4.654 4.120 0.141 -0.165 0.291 136 V C -0.989 175.281 176.094 0.293 0.000 1.020 136 V CA -2.020 60.379 62.300 0.166 0.000 0.848 136 V CB 2.804 34.705 31.823 0.129 0.000 0.990 136 V HN 0.028 8.295 8.190 0.129 0.000 0.430 137 N N 7.369 126.259 118.700 0.318 0.000 2.493 137 N HA 0.353 5.628 4.740 0.586 -0.184 0.275 137 N C 0.957 176.667 175.510 0.334 0.000 1.186 137 N CA -0.305 53.001 53.050 0.427 0.000 0.978 137 N CB 1.674 40.392 38.487 0.385 0.000 1.184 137 N HN -0.226 8.458 8.380 0.230 -0.166 0.487 138 Y N 3.116 123.478 120.300 0.103 0.000 2.151 138 Y HA -0.529 3.936 4.550 -0.141 0.000 0.284 138 Y C 0.890 176.780 175.900 -0.016 0.000 1.166 138 Y CA 5.129 63.091 58.100 -0.230 0.000 1.163 138 Y CB 0.357 38.305 38.460 -0.854 0.000 0.974 138 Y HN -0.206 8.255 8.280 0.303 0.000 0.511 139 E N -0.685 119.576 120.200 0.102 0.000 2.058 139 E HA -0.490 3.870 4.350 0.017 0.000 0.194 139 E C 2.124 178.705 176.600 -0.031 0.000 0.997 139 E CA 3.911 60.333 56.400 0.038 0.000 0.801 139 E CB -1.004 28.758 29.700 0.103 0.000 0.746 139 E HN 0.528 9.006 8.360 0.211 0.009 0.450 140 E N -0.590 119.635 120.200 0.042 0.000 2.110 140 E HA -0.318 4.034 4.350 0.003 0.000 0.193 140 E C 2.457 179.060 176.600 0.006 0.000 0.988 140 E CA 2.619 59.039 56.400 0.033 0.000 0.804 140 E CB -0.401 29.348 29.700 0.081 0.000 0.745 140 E HN -0.215 8.205 8.360 0.099 0.000 0.458 141 F N 1.662 121.524 119.950 -0.148 0.000 2.102 141 F HA -0.365 4.084 4.527 -0.131 0.000 0.298 141 F C 1.647 177.297 175.800 -0.249 0.000 1.105 141 F CA 3.553 61.442 58.000 -0.185 0.000 1.239 141 F CB 0.208 39.111 39.000 -0.162 0.000 0.991 141 F HN 0.002 8.301 8.300 0.160 0.097 0.474 142 V N -0.913 118.805 119.914 -0.328 0.000 2.287 142 V HA -0.630 3.286 4.120 -0.339 0.000 0.248 142 V C 2.112 178.059 176.094 -0.245 0.000 1.053 142 V CA 4.553 66.649 62.300 -0.340 0.000 1.027 142 V CB -0.781 30.836 31.823 -0.343 0.000 0.646 142 V HN 0.182 8.141 8.190 -0.384 0.000 0.447 143 K N -2.069 118.223 120.400 -0.180 0.000 2.097 143 K HA -0.331 3.924 4.320 -0.109 0.000 0.206 143 K C 2.502 179.007 176.600 -0.159 0.000 1.049 143 K CA 3.431 59.641 56.287 -0.129 0.000 0.933 143 K CB -0.269 32.183 32.500 -0.080 0.000 0.717 143 K HN -0.440 7.712 8.250 -0.164 0.000 0.442 144 M N 0.039 119.510 119.600 -0.215 0.000 2.229 144 M HA -0.311 4.073 4.480 -0.160 0.000 0.264 144 M C 2.167 178.293 176.300 -0.290 0.000 1.063 144 M CA 3.337 58.495 55.300 -0.237 0.000 1.114 144 M CB 0.191 32.628 32.600 -0.272 0.000 1.387 144 M HN -0.091 7.960 8.290 -0.227 0.103 0.420 145 M N -2.061 117.305 119.600 -0.390 0.000 2.447 145 M HA -0.209 4.087 4.480 -0.307 0.000 0.264 145 M C 1.207 177.395 176.300 -0.188 0.000 1.095 145 M CA 2.022 57.123 55.300 -0.331 0.000 1.125 145 M CB -0.109 32.243 32.600 -0.413 0.000 1.389 145 M HN -0.196 7.708 8.290 -0.451 0.116 0.459 146 M N -1.241 118.262 119.600 -0.162 0.000 2.087 146 M HA -0.091 4.337 4.480 -0.087 0.000 0.233 146 M C 1.938 178.188 176.300 -0.083 0.000 1.211 146 M CA 2.169 57.408 55.300 -0.102 0.000 1.106 146 M CB -0.651 31.897 32.600 -0.086 0.000 1.125 146 M HN -0.180 7.843 8.290 -0.189 0.154 0.438 147 T N -1.257 113.252 114.554 -0.075 0.000 2.674 147 T HA -0.237 4.084 4.350 -0.049 0.000 0.265 147 T C 1.306 175.967 174.700 -0.064 0.000 1.039 147 T CA 2.657 64.722 62.100 -0.059 0.000 1.150 147 T CB 0.655 69.494 68.868 -0.049 0.000 0.864 147 T HN -0.126 8.068 8.240 -0.078 0.000 0.427 148 V N -5.551 114.314 119.914 -0.081 0.000 0.434 148 V HA -0.507 3.685 4.120 -0.103 -0.133 0.080 148 V C -0.721 175.338 176.094 -0.059 0.000 2.785 148 V CA 2.082 64.333 62.300 -0.082 0.000 3.814 148 V CB -1.011 30.765 31.823 -0.079 0.000 1.119 148 V HN -0.658 7.478 8.190 -0.091 0.000 1.150 149 R N 0.000 120.472 120.500 -0.047 0.000 2.786 149 R HA 0.000 4.320 4.340 -0.033 0.000 0.208 149 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 149 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 149 R HN 0.000 8.090 8.270 -0.048 0.151 0.535