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 2jnf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGDVSKLSSN QVKLLETAFR DFETPEGSGR VSTDQIGIIL EVLGIQQTKS DATA SEQUENCE TIRQLIDEFD PFGNGDIDFD SFKIIGARFL GEEVNPEQMQ QELREAFRLY DATA SEQUENCE DKEGNGYIST DVMREILAEL DETLSSEDLD AMIDEIDADG SGTVDFEEFM DATA SEQUENCE GVMTGGDE 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 4.453 4.480 -0.045 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 G N 5.860 114.604 108.800 -0.094 0.000 5.064 2 G HA2 -0.390 3.527 3.960 -0.195 0.000 0.277 2 G HA3 -0.390 3.497 3.960 -0.122 0.000 0.277 2 G C -0.987 173.847 174.900 -0.111 0.000 1.580 2 G CA -0.460 44.560 45.100 -0.134 0.000 1.109 2 G HN 0.497 8.735 8.290 -0.086 0.000 0.695 3 D N -1.108 119.246 120.400 -0.077 0.000 5.377 3 D HA -0.255 4.356 4.640 -0.048 0.000 0.315 3 D C -0.137 176.115 176.300 -0.081 0.000 2.498 3 D CA 1.312 55.274 54.000 -0.064 0.000 1.245 3 D CB 0.402 41.168 40.800 -0.058 0.000 1.150 3 D HN -0.454 7.878 8.370 -0.064 0.000 1.307 4 V N -6.452 113.421 119.914 -0.068 0.000 3.350 4 V HA 0.329 4.379 4.120 -0.117 0.000 0.246 4 V C 0.696 176.751 176.094 -0.065 0.000 1.363 4 V CA 2.492 64.742 62.300 -0.082 0.000 1.162 4 V CB 0.953 32.736 31.823 -0.067 0.000 0.947 4 V HN 0.151 8.309 8.190 -0.052 0.000 0.454 5 S N -0.023 115.650 115.700 -0.046 0.000 2.562 5 S HA -0.156 4.296 4.470 -0.030 0.000 0.221 5 S C 0.992 175.571 174.600 -0.035 0.000 0.975 5 S CA 1.713 59.893 58.200 -0.034 0.000 0.918 5 S CB 0.016 63.201 63.200 -0.024 0.000 0.772 5 S HN -0.003 8.281 8.310 -0.043 0.000 0.531 6 K N -0.671 119.701 120.400 -0.046 0.000 2.432 6 K HA -0.050 4.249 4.320 -0.034 0.000 0.196 6 K C -0.487 176.084 176.600 -0.048 0.000 1.038 6 K CA 0.234 56.494 56.287 -0.045 0.000 0.986 6 K CB -0.188 32.280 32.500 -0.053 0.000 0.782 6 K HN 0.035 8.194 8.250 -0.054 0.058 0.485 7 L N -0.165 121.023 121.223 -0.058 0.000 2.281 7 L HA 0.057 4.559 4.340 -0.055 -0.195 0.285 7 L C 0.079 176.931 176.870 -0.030 0.000 1.074 7 L CA -0.725 54.081 54.840 -0.057 0.000 0.817 7 L CB 0.646 42.651 42.059 -0.089 0.000 1.168 7 L HN -0.835 7.183 8.230 -0.063 0.174 0.434 8 S N 3.841 119.531 115.700 -0.018 0.000 2.584 8 S HA 0.071 4.540 4.470 -0.003 0.000 0.273 8 S C 1.411 176.017 174.600 0.010 0.000 1.311 8 S CA -1.122 57.076 58.200 -0.003 0.000 1.034 8 S CB 1.799 65.000 63.200 0.001 0.000 0.939 8 S HN 0.565 9.232 8.310 -0.020 -0.370 0.513 9 S N 7.174 122.886 115.700 0.019 0.000 2.419 9 S HA -0.340 4.157 4.470 0.045 0.000 0.235 9 S C 1.480 176.105 174.600 0.042 0.000 1.019 9 S CA 3.191 61.412 58.200 0.035 0.000 0.982 9 S CB -0.123 63.095 63.200 0.031 0.000 0.789 9 S HN 0.678 8.996 8.310 0.014 0.000 0.490 10 N N 1.506 120.226 118.700 0.032 0.000 2.104 10 N HA -0.320 4.443 4.740 0.039 0.000 0.190 10 N C 1.902 177.440 175.510 0.047 0.000 1.024 10 N CA 3.110 56.182 53.050 0.036 0.000 0.853 10 N CB -0.489 38.014 38.487 0.028 0.000 1.008 10 N HN -0.593 7.773 8.380 0.024 0.028 0.424 11 Q N -0.730 119.093 119.800 0.037 0.000 2.123 11 Q HA -0.169 4.378 4.340 0.046 -0.180 0.199 11 Q C 2.417 178.457 176.000 0.067 0.000 0.966 11 Q CA 2.486 58.312 55.803 0.038 0.000 0.845 11 Q CB 0.265 29.006 28.738 0.005 0.000 0.907 11 Q HN -0.407 7.769 8.270 0.026 0.110 0.439 12 V N 0.905 120.864 119.914 0.075 0.000 2.490 12 V HA -0.492 3.714 4.120 0.143 0.000 0.250 12 V C 1.718 177.944 176.094 0.220 0.000 1.061 12 V CA 4.232 66.623 62.300 0.152 0.000 1.064 12 V CB -0.905 31.004 31.823 0.145 0.000 0.670 12 V HN -0.363 7.778 8.190 0.052 0.081 0.461 13 K N 0.508 120.991 120.400 0.139 0.000 2.020 13 K HA -0.312 4.072 4.320 0.108 0.000 0.212 13 K C 2.371 179.063 176.600 0.153 0.000 1.050 13 K CA 3.400 59.758 56.287 0.119 0.000 0.929 13 K CB -0.625 31.922 32.500 0.078 0.000 0.714 13 K HN -0.296 8.005 8.250 0.103 0.011 0.443 14 L N -1.059 120.254 121.223 0.150 0.000 2.042 14 L HA -0.336 4.095 4.340 0.151 0.000 0.210 14 L C 2.103 179.138 176.870 0.274 0.000 1.076 14 L CA 3.378 58.322 54.840 0.172 0.000 0.749 14 L CB -0.377 41.764 42.059 0.137 0.000 0.893 14 L HN -0.729 7.574 8.230 0.123 0.000 0.432 15 L N -1.999 119.424 121.223 0.335 0.000 1.970 15 L HA -0.562 4.190 4.340 0.686 0.000 0.212 15 L C 2.279 179.612 176.870 0.771 0.000 1.071 15 L CA 3.299 58.504 54.840 0.609 0.000 0.751 15 L CB -0.740 41.569 42.059 0.417 0.000 0.889 15 L HN -0.253 8.125 8.230 0.248 0.000 0.432 16 E N -1.449 119.108 120.200 0.594 0.000 2.085 16 E HA -0.351 3.960 4.350 -0.065 0.000 0.194 16 E C 2.454 179.150 176.600 0.160 0.000 0.994 16 E CA 3.171 59.667 56.400 0.159 0.000 0.801 16 E CB -0.395 29.235 29.700 -0.116 0.000 0.743 16 E HN 0.546 9.115 8.360 0.543 0.117 0.453 17 T N 1.751 116.409 114.554 0.173 0.000 2.746 17 T HA -0.373 4.017 4.350 0.067 0.000 0.267 17 T C 2.039 176.828 174.700 0.148 0.000 1.039 17 T CA 4.080 66.252 62.100 0.120 0.000 1.142 17 T CB -0.110 68.820 68.868 0.104 0.000 0.866 17 T HN 0.069 8.417 8.240 0.199 0.011 0.444 18 A N 0.617 123.585 122.820 0.248 0.000 2.021 18 A HA -0.063 4.405 4.320 0.247 0.000 0.216 18 A C 1.356 179.104 177.584 0.273 0.000 1.163 18 A CA 2.264 54.483 52.037 0.304 0.000 0.676 18 A CB -0.764 18.467 19.000 0.384 0.000 0.818 18 A HN -0.393 7.938 8.150 0.301 0.000 0.453 19 F N 0.610 120.580 119.950 0.034 0.000 2.069 19 F HA -0.372 3.904 4.527 -0.418 0.000 0.298 19 F C 1.306 177.059 175.800 -0.078 0.000 1.113 19 F CA 3.697 61.598 58.000 -0.165 0.000 1.214 19 F CB 0.397 39.361 39.000 -0.059 0.000 0.978 19 F HN 0.219 8.583 8.300 0.412 0.183 0.474 20 R N -4.700 115.871 120.500 0.119 0.000 2.189 20 R HA -0.169 4.130 4.340 -0.068 0.000 0.218 20 R C 2.491 178.725 176.300 -0.110 0.000 1.074 20 R CA 1.229 57.324 56.100 -0.008 0.000 0.991 20 R CB -0.977 29.345 30.300 0.037 0.000 0.883 20 R HN -0.424 7.987 8.270 0.236 0.000 0.457 21 D N 0.606 120.933 120.400 -0.122 0.000 2.117 21 D HA -0.150 4.325 4.640 -0.276 0.000 0.198 21 D C 0.851 176.858 176.300 -0.489 0.000 0.982 21 D CA 2.922 56.723 54.000 -0.332 0.000 0.828 21 D CB 0.382 40.914 40.800 -0.446 0.000 0.967 21 D HN -0.564 7.628 8.370 -0.026 0.162 0.464 22 F N -4.634 115.224 119.950 -0.153 0.000 2.647 22 F HA 0.179 4.635 4.527 -0.118 0.000 0.300 22 F C -1.254 174.402 175.800 -0.241 0.000 1.106 22 F CA -1.091 56.810 58.000 -0.164 0.000 1.313 22 F CB -0.028 38.883 39.000 -0.149 0.000 1.007 22 F HN -0.738 7.597 8.300 0.058 0.000 0.536 23 E N 0.136 120.231 120.200 -0.175 0.000 2.390 23 E HA -0.184 3.892 4.350 -0.457 0.000 0.261 23 E C 0.188 176.684 176.600 -0.172 0.000 1.076 23 E CA 0.891 57.106 56.400 -0.307 0.000 0.905 23 E CB 0.601 30.095 29.700 -0.343 0.000 0.984 23 E HN -0.883 7.165 8.360 -0.178 0.204 0.427 24 T N 3.452 117.907 114.554 -0.166 0.000 0.542 24 T HA -0.220 4.153 4.350 -0.075 -0.068 0.774 24 T C -2.127 172.539 174.700 -0.056 0.000 0.992 24 T CA 1.536 63.583 62.100 -0.088 0.000 4.076 24 T CB 0.182 69.008 68.868 -0.069 0.000 2.303 24 T HN 0.379 8.392 8.240 -0.226 0.092 0.398 25 P HA 0.139 4.547 4.420 -0.020 0.000 0.218 25 P C -1.015 176.275 177.300 -0.017 0.000 1.151 25 P CA 1.302 64.390 63.100 -0.021 0.000 0.850 25 P CB 0.756 32.450 31.700 -0.011 0.000 0.801 26 E N -2.338 117.852 120.200 -0.016 0.000 3.068 26 E HA 0.085 4.426 4.350 -0.016 0.000 0.156 26 E C -1.200 175.393 176.600 -0.012 0.000 0.914 26 E CA -0.145 56.247 56.400 -0.013 0.000 1.393 26 E CB 0.766 30.462 29.700 -0.008 0.000 1.016 26 E HN 0.021 8.372 8.360 -0.016 0.000 0.434 27 G N 0.234 109.025 108.800 -0.016 0.000 2.919 27 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.225 27 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.225 27 G C -0.866 174.032 174.900 -0.003 0.000 1.117 27 G CA 0.064 45.157 45.100 -0.011 0.000 1.033 27 G HN -0.523 7.753 8.290 -0.022 0.000 0.532 28 S N 0.458 116.156 115.700 -0.003 0.000 2.527 28 S HA 0.175 4.651 4.470 0.011 0.000 0.227 28 S C 0.674 175.291 174.600 0.029 0.000 1.059 28 S CA 0.261 58.467 58.200 0.010 0.000 0.919 28 S CB 0.974 64.178 63.200 0.007 0.000 0.805 28 S HN 0.588 8.890 8.310 -0.013 0.000 0.500 29 G N 0.893 109.712 108.800 0.032 0.000 2.213 29 G HA2 -0.390 3.617 3.960 0.079 0.000 0.236 29 G HA3 -0.390 3.620 3.960 0.083 0.000 0.236 29 G C -0.688 174.312 174.900 0.166 0.000 0.991 29 G CA 0.297 45.447 45.100 0.084 0.000 0.629 29 G HN -0.396 7.899 8.290 0.007 0.000 0.517 30 R N -2.270 118.287 120.500 0.094 0.000 2.875 30 R HA 0.370 4.956 4.340 0.409 0.000 0.251 30 R C -2.194 173.984 176.300 -0.203 0.000 1.123 30 R CA -1.323 54.846 56.100 0.115 0.000 1.064 30 R CB 2.316 32.694 30.300 0.130 0.000 1.205 30 R HN -0.620 7.587 8.270 0.043 0.088 0.503 31 V N -1.308 118.374 119.914 -0.387 0.000 2.398 31 V HA 0.265 4.213 4.120 -0.431 -0.087 0.286 31 V C -1.685 174.293 176.094 -0.194 0.000 1.026 31 V CA -2.183 59.820 62.300 -0.495 0.000 0.868 31 V CB 3.014 34.272 31.823 -0.941 0.000 0.982 31 V HN 0.496 8.583 8.190 -0.171 0.000 0.443 32 S N 8.816 124.436 115.700 -0.134 0.000 2.558 32 S HA -0.093 4.513 4.470 -0.025 -0.152 0.288 32 S C 1.567 176.146 174.600 -0.036 0.000 1.318 32 S CA 0.852 59.020 58.200 -0.054 0.000 1.056 32 S CB 0.854 64.031 63.200 -0.038 0.000 0.853 32 S HN 0.737 8.953 8.310 -0.156 0.000 0.505 33 T N 5.919 120.477 114.554 0.007 0.000 3.007 33 T HA -0.226 4.146 4.350 0.036 0.000 0.270 33 T C 1.058 175.761 174.700 0.006 0.000 1.107 33 T CA 3.458 65.575 62.100 0.028 0.000 1.118 33 T CB -0.439 68.466 68.868 0.061 0.000 0.889 33 T HN 1.005 9.151 8.240 0.019 0.106 0.506 34 D N 0.548 120.944 120.400 -0.006 0.000 2.277 34 D HA -0.053 4.581 4.640 -0.010 0.000 0.208 34 D C 1.006 177.278 176.300 -0.045 0.000 0.962 34 D CA 2.675 56.666 54.000 -0.015 0.000 0.865 34 D CB -0.234 40.562 40.800 -0.005 0.000 0.939 34 D HN -0.581 7.749 8.370 -0.003 0.037 0.510 35 Q N -2.003 117.758 119.800 -0.065 0.000 2.376 35 Q HA 0.058 4.305 4.340 -0.154 0.000 0.206 35 Q C 1.887 177.763 176.000 -0.207 0.000 0.921 35 Q CA 0.570 56.291 55.803 -0.138 0.000 0.911 35 Q CB 0.510 29.204 28.738 -0.073 0.000 1.032 35 Q HN -0.361 7.707 8.270 -0.050 0.172 0.510 36 I N 0.652 121.161 120.570 -0.102 0.000 2.151 36 I HA -0.511 3.647 4.170 -0.019 0.000 0.243 36 I C 1.463 177.550 176.117 -0.049 0.000 1.080 36 I CA 4.402 65.683 61.300 -0.031 0.000 1.339 36 I CB -0.601 37.430 38.000 0.052 0.000 1.039 36 I HN -0.170 7.890 8.210 -0.065 0.112 0.409 37 G N -2.402 106.360 108.800 -0.063 0.000 2.470 37 G HA2 -0.247 3.682 3.960 -0.053 0.000 0.220 37 G HA3 -0.247 3.678 3.960 -0.058 0.000 0.220 37 G C 0.680 175.505 174.900 -0.126 0.000 1.121 37 G CA 1.938 46.995 45.100 -0.072 0.000 0.766 37 G HN -0.342 7.917 8.290 -0.051 0.000 0.553 38 I N 1.451 121.890 120.570 -0.218 0.000 2.235 38 I HA -0.381 3.656 4.170 -0.221 0.000 0.241 38 I C 1.889 177.754 176.117 -0.420 0.000 1.085 38 I CA 2.823 63.916 61.300 -0.345 0.000 1.378 38 I CB 0.305 37.978 38.000 -0.545 0.000 1.076 38 I HN -0.937 6.980 8.210 -0.220 0.160 0.415 39 I N 0.135 120.395 120.570 -0.517 0.000 2.286 39 I HA -0.526 3.416 4.170 -0.380 0.000 0.248 39 I C 2.072 178.175 176.117 -0.023 0.000 1.115 39 I CA 4.225 65.347 61.300 -0.297 0.000 1.392 39 I CB -0.499 37.417 38.000 -0.139 0.000 1.065 39 I HN 0.344 8.123 8.210 -0.539 0.107 0.418 40 L N -2.149 119.072 121.223 -0.004 0.000 2.265 40 L HA -0.365 4.018 4.340 0.071 0.000 0.215 40 L C 1.562 178.414 176.870 -0.030 0.000 1.117 40 L CA 3.001 57.849 54.840 0.013 0.000 0.782 40 L CB -1.533 40.512 42.059 -0.023 0.000 0.914 40 L HN 0.532 8.632 8.230 -0.036 0.109 0.441 41 E N -0.513 119.651 120.200 -0.059 0.000 2.122 41 E HA -0.194 4.132 4.350 -0.040 0.000 0.190 41 E C 2.424 179.017 176.600 -0.012 0.000 0.977 41 E CA 2.538 58.910 56.400 -0.046 0.000 0.820 41 E CB 0.385 30.048 29.700 -0.062 0.000 0.770 41 E HN -0.352 7.801 8.360 -0.095 0.150 0.462 42 V N -1.966 117.940 119.914 -0.013 0.000 2.490 42 V HA -0.311 3.852 4.120 0.070 0.000 0.250 42 V C 0.677 176.822 176.094 0.085 0.000 1.061 42 V CA 3.156 65.492 62.300 0.061 0.000 1.064 42 V CB -0.162 31.734 31.823 0.121 0.000 0.670 42 V HN -0.082 7.874 8.190 -0.078 0.187 0.461 43 L N -3.552 117.720 121.223 0.082 0.000 2.567 43 L HA 0.171 4.572 4.340 0.102 0.000 0.225 43 L C 0.116 177.018 176.870 0.052 0.000 1.119 43 L CA -0.388 54.506 54.840 0.090 0.000 0.871 43 L CB -0.129 42.003 42.059 0.121 0.000 1.036 43 L HN -0.003 8.142 8.230 0.065 0.124 0.459 44 G N -0.934 107.882 108.800 0.028 0.000 2.246 44 G HA2 -0.278 3.735 3.960 -0.003 0.000 0.273 44 G HA3 -0.278 3.691 3.960 0.017 0.000 0.273 44 G C -0.104 174.791 174.900 -0.007 0.000 1.055 44 G CA 1.385 46.490 45.100 0.008 0.000 0.851 44 G HN -0.666 7.425 8.290 0.024 0.213 0.500 45 I N -6.380 114.174 120.570 -0.027 0.000 4.412 45 I HA 0.176 4.323 4.170 -0.039 0.000 0.236 45 I C -0.216 175.788 176.117 -0.189 0.000 1.046 45 I CA -1.284 59.975 61.300 -0.067 0.000 1.677 45 I CB 0.677 38.677 38.000 0.000 0.000 1.542 45 I HN 0.178 8.268 8.210 -0.024 0.106 0.459 46 Q N -0.211 119.419 119.800 -0.283 0.000 2.526 46 Q HA -0.030 4.022 4.340 -0.481 0.000 0.207 46 Q C -0.530 175.354 176.000 -0.193 0.000 1.078 46 Q CA 0.245 55.830 55.803 -0.364 0.000 1.041 46 Q CB 0.936 29.430 28.738 -0.408 0.000 1.228 46 Q HN -0.066 8.070 8.270 -0.223 0.000 0.603 47 Q N -1.803 117.895 119.800 -0.169 0.000 2.364 47 Q HA 0.162 4.448 4.340 -0.091 0.000 0.204 47 Q C 0.306 176.258 176.000 -0.079 0.000 1.002 47 Q CA -1.114 54.626 55.803 -0.104 0.000 1.012 47 Q CB 1.166 29.851 28.738 -0.089 0.000 1.188 47 Q HN 0.060 8.208 8.270 -0.204 0.000 0.522 48 T N -0.757 113.763 114.554 -0.056 0.000 2.619 48 T HA -0.222 4.101 4.350 -0.046 0.000 0.330 48 T C 1.770 176.448 174.700 -0.037 0.000 1.037 48 T CA 0.073 62.147 62.100 -0.043 0.000 1.005 48 T CB 0.620 69.469 68.868 -0.032 0.000 1.084 48 T HN -0.078 8.131 8.240 -0.052 0.000 0.521 49 K N 0.918 121.302 120.400 -0.027 0.000 2.160 49 K HA -0.389 3.920 4.320 -0.018 0.000 0.206 49 K C 1.891 178.484 176.600 -0.011 0.000 1.047 49 K CA 3.980 60.256 56.287 -0.018 0.000 0.930 49 K CB -0.502 31.991 32.500 -0.012 0.000 0.720 49 K HN 0.364 8.599 8.250 -0.026 0.000 0.450 50 S N -1.683 114.009 115.700 -0.013 0.000 2.374 50 S HA -0.253 4.215 4.470 -0.004 0.000 0.227 50 S C 1.853 176.448 174.600 -0.009 0.000 1.037 50 S CA 3.297 61.492 58.200 -0.009 0.000 1.024 50 S CB -0.613 62.580 63.200 -0.012 0.000 0.861 50 S HN 0.099 8.380 8.310 -0.017 0.019 0.456 51 T N 1.879 116.420 114.554 -0.021 0.000 2.978 51 T HA -0.072 4.269 4.350 -0.015 0.000 0.262 51 T C 1.668 176.363 174.700 -0.008 0.000 1.063 51 T CA 2.660 64.744 62.100 -0.026 0.000 1.140 51 T CB 0.249 69.079 68.868 -0.063 0.000 0.886 51 T HN -0.242 7.879 8.240 -0.029 0.102 0.470 52 I N 2.201 122.766 120.570 -0.009 0.000 2.454 52 I HA -0.394 3.791 4.170 0.024 0.000 0.254 52 I C 1.418 177.564 176.117 0.048 0.000 1.156 52 I CA 2.108 63.418 61.300 0.017 0.000 1.433 52 I CB -1.623 36.379 38.000 0.002 0.000 1.082 52 I HN -0.302 7.801 8.210 -0.020 0.095 0.432 53 R N -0.806 119.714 120.500 0.033 0.000 2.127 53 R HA -0.336 4.031 4.340 0.045 0.000 0.238 53 R C 2.718 179.052 176.300 0.056 0.000 1.134 53 R CA 2.901 59.025 56.100 0.040 0.000 0.975 53 R CB -1.113 29.201 30.300 0.023 0.000 0.865 53 R HN 0.350 8.608 8.270 0.017 0.023 0.447 54 Q N -0.750 119.086 119.800 0.060 0.000 2.046 54 Q HA -0.231 4.141 4.340 0.054 0.000 0.200 54 Q C 2.489 178.570 176.000 0.135 0.000 0.975 54 Q CA 2.523 58.372 55.803 0.076 0.000 0.836 54 Q CB -0.593 28.189 28.738 0.073 0.000 0.896 54 Q HN -0.439 7.732 8.270 0.047 0.126 0.428 55 L N -0.919 120.417 121.223 0.188 0.000 1.990 55 L HA -0.267 4.356 4.340 0.472 0.000 0.213 55 L C 2.742 179.813 176.870 0.335 0.000 1.072 55 L CA 3.003 58.041 54.840 0.329 0.000 0.755 55 L CB -1.106 41.109 42.059 0.260 0.000 0.889 55 L HN -0.834 7.418 8.230 0.142 0.063 0.432 56 I N -1.273 119.419 120.570 0.203 0.000 2.226 56 I HA -0.606 3.694 4.170 0.217 0.000 0.245 56 I C 2.130 178.330 176.117 0.139 0.000 1.100 56 I CA 4.507 65.912 61.300 0.174 0.000 1.374 56 I CB -0.453 37.613 38.000 0.110 0.000 1.057 56 I HN 0.298 8.601 8.210 0.154 0.000 0.413 57 D N -0.879 119.575 120.400 0.091 0.000 2.182 57 D HA -0.354 4.301 4.640 0.024 0.000 0.201 57 D C 1.339 177.639 176.300 0.000 0.000 0.986 57 D CA 3.345 57.366 54.000 0.035 0.000 0.847 57 D CB 0.316 41.128 40.800 0.019 0.000 0.942 57 D HN -0.188 8.237 8.370 0.092 0.000 0.467 58 E N -2.032 118.180 120.200 0.021 0.000 2.042 58 E HA -0.171 4.086 4.350 -0.156 0.000 0.189 58 E C 1.548 178.027 176.600 -0.203 0.000 0.974 58 E CA 2.085 58.406 56.400 -0.131 0.000 0.806 58 E CB 0.377 29.965 29.700 -0.186 0.000 0.769 58 E HN -0.537 7.746 8.360 0.100 0.137 0.451 59 F N -4.156 115.831 119.950 0.061 0.000 2.698 59 F HA 0.013 4.593 4.527 0.087 0.000 0.295 59 F C -0.123 175.762 175.800 0.141 0.000 1.124 59 F CA 2.047 60.105 58.000 0.097 0.000 1.426 59 F CB 1.350 40.417 39.000 0.112 0.000 1.120 59 F HN -0.071 8.333 8.300 0.351 0.107 0.583 60 D N -1.293 119.263 120.400 0.260 0.000 2.607 60 D HA 0.378 5.235 4.640 0.362 0.000 0.318 60 D C -1.365 174.999 176.300 0.107 0.000 1.212 60 D CA -3.146 51.000 54.000 0.244 0.000 0.861 60 D CB 0.113 41.047 40.800 0.223 0.000 1.064 60 D HN -0.207 8.161 8.370 0.220 0.135 0.500 61 P HA 0.060 4.401 4.420 -0.131 0.000 0.229 61 P C -0.182 176.964 177.300 -0.256 0.000 1.160 61 P CA 1.268 64.222 63.100 -0.242 0.000 0.777 61 P CB 0.178 31.605 31.700 -0.455 0.000 0.814 62 F N -4.758 115.214 119.950 0.036 0.000 2.615 62 F HA 0.052 4.594 4.527 0.025 0.000 0.297 62 F C 0.803 176.622 175.800 0.033 0.000 1.124 62 F CA 0.487 58.507 58.000 0.032 0.000 1.451 62 F CB 0.070 39.093 39.000 0.038 0.000 1.103 62 F HN -0.655 7.628 8.300 0.077 0.063 0.569 63 G N -0.645 108.269 108.800 0.190 0.000 2.272 63 G HA2 -0.405 3.617 3.960 0.104 0.000 0.280 63 G HA3 -0.405 3.612 3.960 0.096 0.000 0.280 63 G C 0.053 175.030 174.900 0.128 0.000 1.067 63 G CA 0.319 45.495 45.100 0.126 0.000 0.902 63 G HN -0.485 7.866 8.290 0.185 0.050 0.500 64 N N 0.563 119.357 118.700 0.157 0.000 2.207 64 N HA -0.251 4.545 4.740 0.093 0.000 0.182 64 N C 1.100 176.658 175.510 0.079 0.000 1.020 64 N CA 1.263 54.379 53.050 0.110 0.000 0.858 64 N CB 1.176 39.727 38.487 0.106 0.000 0.991 64 N HN 0.065 9.071 8.380 0.206 -0.503 0.427 65 G N -1.365 107.486 108.800 0.086 0.000 2.391 65 G HA2 -0.300 3.695 3.960 0.058 0.000 0.204 65 G HA3 -0.300 3.688 3.960 0.046 0.000 0.204 65 G C -2.332 172.601 174.900 0.054 0.000 1.012 65 G CA -0.045 45.091 45.100 0.060 0.000 0.651 65 G HN 0.472 9.232 8.290 0.111 -0.403 0.494 66 D N -0.249 120.188 120.400 0.062 0.000 2.732 66 D HA 0.536 5.298 4.640 0.040 -0.098 0.229 66 D C -1.348 175.012 176.300 0.100 0.000 1.152 66 D CA -1.369 52.662 54.000 0.051 0.000 0.854 66 D CB 3.730 44.534 40.800 0.007 0.000 1.590 66 D HN -0.770 7.745 8.370 0.072 -0.102 0.468 67 I N -5.426 115.220 120.570 0.126 0.000 2.493 67 I HA 0.482 4.773 4.170 0.201 0.000 0.298 67 I C -1.276 175.030 176.117 0.315 0.000 0.998 67 I CA -1.818 59.609 61.300 0.211 0.000 1.137 67 I CB 3.139 41.281 38.000 0.236 0.000 1.310 67 I HN 0.628 8.784 8.210 0.079 0.102 0.445 68 D N 3.930 124.515 120.400 0.308 0.000 2.384 68 D HA 0.071 5.003 4.640 0.486 0.000 0.244 68 D C 0.582 177.119 176.300 0.396 0.000 1.251 68 D CA -0.505 53.717 54.000 0.370 0.000 0.961 68 D CB 0.716 41.644 40.800 0.214 0.000 1.116 68 D HN 0.093 8.608 8.370 0.241 0.000 0.484 69 F N -0.934 118.972 119.950 -0.073 0.000 2.171 69 F HA -0.340 3.798 4.527 -0.649 0.000 0.300 69 F C 1.064 176.824 175.800 -0.066 0.000 1.090 69 F CA 3.395 61.149 58.000 -0.410 0.000 1.293 69 F CB 0.480 39.103 39.000 -0.628 0.000 1.013 69 F HN 0.516 8.942 8.300 0.209 0.000 0.486 70 D N -0.863 119.544 120.400 0.011 0.000 2.117 70 D HA -0.339 4.212 4.640 -0.149 0.000 0.197 70 D C 2.206 178.480 176.300 -0.044 0.000 0.987 70 D CA 3.597 57.567 54.000 -0.051 0.000 0.829 70 D CB -0.285 40.534 40.800 0.032 0.000 0.961 70 D HN -0.338 8.161 8.370 0.109 -0.063 0.460 71 S N 0.552 116.294 115.700 0.070 0.000 2.368 71 S HA -0.244 4.360 4.470 0.224 0.000 0.224 71 S C 1.959 176.451 174.600 -0.180 0.000 1.029 71 S CA 3.610 61.875 58.200 0.109 0.000 0.988 71 S CB -0.106 63.248 63.200 0.257 0.000 0.838 71 S HN -0.180 8.523 8.310 0.122 -0.320 0.462 72 F N 2.809 122.633 119.950 -0.211 0.000 2.234 72 F HA -0.225 4.116 4.527 -0.311 0.000 0.299 72 F C 0.941 176.501 175.800 -0.401 0.000 1.087 72 F CA 1.886 59.738 58.000 -0.247 0.000 1.340 72 F CB 0.405 39.455 39.000 0.084 0.000 1.031 72 F HN -0.132 8.216 8.300 0.195 0.069 0.500 73 K N 0.921 120.957 120.400 -0.607 0.000 2.057 73 K HA -0.370 3.438 4.320 -0.853 0.000 0.207 73 K C 2.381 178.687 176.600 -0.490 0.000 1.049 73 K CA 3.844 59.715 56.287 -0.694 0.000 0.931 73 K CB -0.243 31.883 32.500 -0.623 0.000 0.714 73 K HN 0.481 8.242 8.250 -0.445 0.222 0.440 74 I N -0.903 119.457 120.570 -0.350 0.000 2.226 74 I HA -0.392 3.849 4.170 -0.193 -0.187 0.245 74 I C 2.516 178.399 176.117 -0.389 0.000 1.100 74 I CA 3.736 64.900 61.300 -0.226 0.000 1.374 74 I CB 0.039 38.092 38.000 0.089 0.000 1.057 74 I HN -0.319 7.715 8.210 -0.293 0.000 0.413 75 I N -0.738 119.439 120.570 -0.655 0.000 2.127 75 I HA -0.575 3.194 4.170 -0.668 0.000 0.241 75 I C 2.193 177.967 176.117 -0.572 0.000 1.075 75 I CA 4.002 64.896 61.300 -0.677 0.000 1.334 75 I CB -0.424 37.200 38.000 -0.628 0.000 1.040 75 I HN -0.443 7.249 8.210 -0.745 0.071 0.405 76 G N -2.532 105.884 108.800 -0.640 0.000 2.418 76 G HA2 -0.340 3.438 3.960 -0.304 0.000 0.217 76 G HA3 -0.340 3.273 3.960 -0.579 0.000 0.217 76 G C 0.786 175.493 174.900 -0.323 0.000 1.158 76 G CA 1.910 46.728 45.100 -0.469 0.000 0.771 76 G HN 0.263 7.929 8.290 -0.853 0.112 0.545 77 A N 1.740 124.351 122.820 -0.348 0.000 2.015 77 A HA -0.157 4.051 4.320 -0.188 0.000 0.219 77 A C 1.024 178.460 177.584 -0.247 0.000 1.163 77 A CA 2.148 54.038 52.037 -0.245 0.000 0.646 77 A CB -0.494 18.378 19.000 -0.214 0.000 0.806 77 A HN 0.307 8.005 8.150 -0.412 0.205 0.448 78 R N -5.138 115.113 120.500 -0.415 0.000 2.280 78 R HA -0.052 4.122 4.340 -0.277 0.000 0.195 78 R C 0.391 176.436 176.300 -0.424 0.000 0.935 78 R CA 1.605 57.413 56.100 -0.488 0.000 1.033 78 R CB 0.711 30.584 30.300 -0.712 0.000 0.964 78 R HN -0.448 7.367 8.270 -0.523 0.142 0.489 79 F N -2.699 117.207 119.950 -0.074 0.000 2.640 79 F HA 0.148 4.652 4.527 -0.037 0.000 0.285 79 F C 0.488 176.255 175.800 -0.055 0.000 1.031 79 F CA -0.052 57.913 58.000 -0.059 0.000 1.240 79 F CB 1.133 40.092 39.000 -0.068 0.000 1.011 79 F HN -0.600 7.367 8.300 -0.273 0.168 0.656 80 L N -1.147 120.128 121.223 0.087 0.000 1.934 80 L HA -0.323 4.052 4.340 0.058 0.000 0.227 80 L C 1.792 178.684 176.870 0.036 0.000 1.084 80 L CA 2.696 57.560 54.840 0.040 0.000 0.790 80 L CB -0.312 41.738 42.059 -0.014 0.000 0.896 80 L HN 0.081 8.209 8.230 0.014 0.110 0.437 81 G N -3.649 105.158 108.800 0.012 0.000 2.421 81 G HA2 -0.278 3.682 3.960 0.000 0.000 0.300 81 G HA3 -0.278 3.693 3.960 0.018 0.000 0.300 81 G C -0.295 174.615 174.900 0.016 0.000 0.974 81 G CA 0.666 45.773 45.100 0.012 0.000 1.062 81 G HN -0.014 8.270 8.290 -0.009 0.000 0.514 82 E N -3.120 117.089 120.200 0.015 0.000 2.416 82 E HA -0.271 4.093 4.350 0.022 0.000 0.189 82 E C 0.130 176.740 176.600 0.017 0.000 1.091 82 E CA -0.398 56.014 56.400 0.020 0.000 0.889 82 E CB 0.113 29.828 29.700 0.025 0.000 1.015 82 E HN 0.188 8.553 8.360 0.011 0.001 0.479 83 E N 1.291 121.498 120.200 0.012 0.000 1.865 83 E HA -0.046 4.311 4.350 0.012 0.000 0.269 83 E C -1.327 175.280 176.600 0.011 0.000 1.177 83 E CA -0.163 56.243 56.400 0.010 0.000 0.932 83 E CB -0.696 29.007 29.700 0.006 0.000 1.066 83 E HN 0.053 8.289 8.360 0.010 0.129 0.405 84 V N 6.718 126.640 119.914 0.014 0.000 2.313 84 V HA 0.177 4.304 4.120 0.012 0.000 0.262 84 V C -0.858 175.245 176.094 0.015 0.000 1.011 84 V CA -0.843 61.466 62.300 0.014 0.000 0.858 84 V CB 0.522 32.355 31.823 0.015 0.000 1.104 84 V HN -0.145 8.054 8.190 0.015 0.000 0.456 85 N N 5.370 124.078 118.700 0.013 0.000 2.499 85 N HA 0.198 4.947 4.740 0.016 0.000 0.281 85 N C -0.439 175.080 175.510 0.015 0.000 1.098 85 N CA -2.101 50.957 53.050 0.014 0.000 0.979 85 N CB 2.075 40.569 38.487 0.012 0.000 1.121 85 N HN -0.156 8.231 8.380 0.011 0.000 0.466 86 P HA 0.117 4.548 4.420 0.018 0.000 0.227 86 P C -0.842 176.469 177.300 0.019 0.000 1.161 86 P CA 1.071 64.182 63.100 0.019 0.000 0.788 86 P CB 0.409 32.122 31.700 0.022 0.000 0.822 87 E N -4.052 116.158 120.200 0.017 0.000 2.419 87 E HA 0.076 4.513 4.350 0.017 -0.077 0.190 87 E C -1.017 175.588 176.600 0.008 0.000 1.040 87 E CA -0.732 55.677 56.400 0.015 0.000 0.900 87 E CB -1.346 28.363 29.700 0.015 0.000 1.054 87 E HN 0.401 8.737 8.360 0.017 0.034 0.462 88 Q N -0.844 118.962 119.800 0.009 0.000 2.296 88 Q HA -0.003 4.338 4.340 0.002 0.000 0.263 88 Q C 0.147 176.150 176.000 0.005 0.000 1.026 88 Q CA 0.315 56.121 55.803 0.005 0.000 0.912 88 Q CB -0.337 28.405 28.738 0.006 0.000 1.198 88 Q HN -0.802 7.385 8.270 0.011 0.090 0.407 89 M N -2.943 116.658 119.600 0.001 0.000 2.436 89 M HA -0.329 4.323 4.480 -0.003 -0.174 0.197 89 M C -1.738 174.566 176.300 0.007 0.000 0.442 89 M CA 1.472 56.774 55.300 0.002 0.000 0.473 89 M CB -2.708 29.894 32.600 0.004 0.000 1.685 89 M HN 0.414 8.703 8.290 -0.002 0.000 0.835 90 Q N -2.077 117.727 119.800 0.007 0.000 2.389 90 Q HA 0.235 4.585 4.340 0.017 0.000 0.277 90 Q C -0.817 175.189 176.000 0.010 0.000 1.082 90 Q CA -1.085 54.726 55.803 0.014 0.000 0.810 90 Q CB 3.208 31.957 28.738 0.019 0.000 1.374 90 Q HN -0.818 7.309 8.270 0.004 0.146 0.422 91 Q N -2.065 117.747 119.800 0.019 0.000 2.461 91 Q HA -0.499 3.863 4.340 0.035 0.000 0.264 91 Q C 0.567 176.539 176.000 -0.046 0.000 1.085 91 Q CA 1.343 57.154 55.803 0.013 0.000 1.006 91 Q CB -0.891 27.866 28.738 0.033 0.000 1.437 91 Q HN 0.532 8.820 8.270 0.031 0.000 0.514 92 E N -2.591 117.579 120.200 -0.051 0.000 2.333 92 E HA -0.354 3.945 4.350 -0.085 0.000 0.198 92 E C 1.186 177.659 176.600 -0.212 0.000 1.007 92 E CA 2.249 58.594 56.400 -0.092 0.000 0.845 92 E CB -0.719 28.952 29.700 -0.049 0.000 0.766 92 E HN 0.259 8.565 8.360 -0.018 0.044 0.507 93 L N -2.374 118.690 121.223 -0.265 0.000 2.189 93 L HA -0.278 3.762 4.340 -0.499 0.000 0.214 93 L C 2.195 178.231 176.870 -1.390 0.000 1.097 93 L CA 2.396 56.855 54.840 -0.633 0.000 0.764 93 L CB -1.947 39.871 42.059 -0.402 0.000 0.900 93 L HN -0.116 7.969 8.230 -0.133 0.066 0.436 94 R N -2.537 117.455 120.500 -0.845 0.000 2.080 94 R HA -0.383 3.473 4.340 -0.806 0.000 0.236 94 R C 2.725 178.788 176.300 -0.395 0.000 1.137 94 R CA 2.999 58.738 56.100 -0.602 0.000 0.943 94 R CB -0.608 29.637 30.300 -0.091 0.000 0.846 94 R HN -0.466 7.508 8.270 -0.442 0.031 0.431 95 E N -1.869 118.171 120.200 -0.267 0.000 2.285 95 E HA -0.103 4.204 4.350 -0.070 0.000 0.194 95 E C 1.940 178.441 176.600 -0.166 0.000 0.997 95 E CA 1.877 58.192 56.400 -0.143 0.000 0.845 95 E CB -0.106 29.537 29.700 -0.094 0.000 0.782 95 E HN -0.525 7.683 8.360 -0.253 0.000 0.491 96 A N -0.491 122.159 122.820 -0.284 0.000 2.167 96 A HA -0.080 4.158 4.320 -0.136 0.000 0.214 96 A C 1.676 179.232 177.584 -0.047 0.000 1.151 96 A CA 2.286 54.221 52.037 -0.171 0.000 0.735 96 A CB -0.845 18.101 19.000 -0.090 0.000 0.802 96 A HN -0.138 7.631 8.150 -0.410 0.136 0.467 97 F N -1.372 118.546 119.950 -0.054 0.000 2.102 97 F HA -0.416 4.072 4.527 -0.065 0.000 0.298 97 F C 1.942 177.745 175.800 0.006 0.000 1.105 97 F CA 2.656 60.627 58.000 -0.048 0.000 1.239 97 F CB -0.952 38.011 39.000 -0.062 0.000 0.991 97 F HN -0.368 7.449 8.300 -0.540 0.159 0.474 98 R N -3.827 116.764 120.500 0.152 0.000 2.189 98 R HA -0.293 4.085 4.340 0.063 0.000 0.223 98 R C 1.313 177.614 176.300 0.003 0.000 1.092 98 R CA 2.120 58.255 56.100 0.058 0.000 0.989 98 R CB -0.557 29.754 30.300 0.019 0.000 0.876 98 R HN -0.492 7.856 8.270 0.130 0.000 0.457 99 L N -2.236 118.957 121.223 -0.050 0.000 2.093 99 L HA -0.203 4.035 4.340 -0.169 0.000 0.208 99 L C 0.673 177.390 176.870 -0.255 0.000 1.085 99 L CA 2.323 57.040 54.840 -0.205 0.000 0.755 99 L CB 0.012 41.860 42.059 -0.350 0.000 0.904 99 L HN -0.646 7.421 8.230 -0.029 0.146 0.435 100 Y N -7.283 113.036 120.300 0.032 0.000 2.449 100 Y HA -0.082 4.496 4.550 0.047 0.000 0.254 100 Y C -0.119 175.815 175.900 0.058 0.000 1.140 100 Y CA 0.010 58.144 58.100 0.056 0.000 1.272 100 Y CB 1.026 39.541 38.460 0.092 0.000 1.114 100 Y HN -0.686 7.563 8.280 0.165 0.130 0.525 101 D N 1.039 121.540 120.400 0.168 0.000 2.498 101 D HA -0.019 4.698 4.640 0.129 0.000 0.229 101 D C 0.090 176.429 176.300 0.065 0.000 1.188 101 D CA -0.741 53.325 54.000 0.110 0.000 1.028 101 D CB -1.114 39.729 40.800 0.073 0.000 1.087 101 D HN -0.327 7.950 8.370 0.136 0.175 0.510 102 K N 3.843 124.289 120.400 0.076 0.000 2.097 102 K HA -0.313 4.029 4.320 0.037 0.000 0.206 102 K C 1.637 178.257 176.600 0.033 0.000 1.049 102 K CA 2.320 58.637 56.287 0.049 0.000 0.933 102 K CB -0.057 32.477 32.500 0.057 0.000 0.717 102 K HN 0.064 8.333 8.250 0.108 0.046 0.442 103 E N -3.663 116.559 120.200 0.037 0.000 2.107 103 E HA -0.126 4.238 4.350 0.023 0.000 0.191 103 E C 0.858 177.463 176.600 0.008 0.000 0.982 103 E CA 0.284 56.699 56.400 0.025 0.000 0.809 103 E CB 0.414 30.134 29.700 0.032 0.000 0.756 103 E HN -0.303 8.121 8.360 0.050 -0.034 0.459 104 G N -1.055 107.745 108.800 -0.002 0.000 2.392 104 G HA2 -0.261 3.760 3.960 -0.028 0.000 0.215 104 G HA3 -0.261 3.688 3.960 -0.019 0.000 0.215 104 G C -0.499 174.366 174.900 -0.057 0.000 1.097 104 G CA 0.020 45.105 45.100 -0.025 0.000 0.840 104 G HN -0.057 8.702 8.290 0.008 -0.465 0.492 105 N N -0.766 117.881 118.700 -0.088 0.000 2.273 105 N HA 0.022 4.677 4.740 -0.141 0.000 0.192 105 N C 0.718 175.958 175.510 -0.450 0.000 1.132 105 N CA -0.002 52.941 53.050 -0.177 0.000 0.887 105 N CB 1.706 40.156 38.487 -0.062 0.000 1.048 105 N HN -0.042 8.772 8.380 -0.063 -0.472 0.490 106 G N 0.196 108.802 108.800 -0.324 0.000 2.268 106 G HA2 -0.392 3.469 3.960 -0.165 0.000 0.240 106 G HA3 -0.392 3.233 3.960 -0.558 0.000 0.240 106 G C -1.362 173.342 174.900 -0.328 0.000 1.010 106 G CA 0.855 45.730 45.100 -0.375 0.000 0.618 106 G HN 0.470 9.116 8.290 -0.166 -0.455 0.516 107 Y N -1.836 118.435 120.300 -0.048 0.000 2.457 107 Y HA 0.187 4.522 4.550 -0.359 0.000 0.333 107 Y C -0.025 175.813 175.900 -0.104 0.000 1.119 107 Y CA -2.737 55.261 58.100 -0.170 0.000 1.143 107 Y CB 1.570 39.953 38.460 -0.127 0.000 1.230 107 Y HN -0.950 6.865 8.280 -0.546 0.137 0.469 108 I N -3.856 116.717 120.570 0.005 0.000 2.365 108 I HA 0.374 4.598 4.170 0.090 0.000 0.291 108 I C -0.244 175.912 176.117 0.064 0.000 1.004 108 I CA -0.885 60.458 61.300 0.071 0.000 1.311 108 I CB 1.380 39.460 38.000 0.135 0.000 1.401 108 I HN -0.082 8.025 8.210 -0.172 0.000 0.491 109 S N 6.553 122.295 115.700 0.070 0.000 2.606 109 S HA 0.029 4.527 4.470 0.047 0.000 0.257 109 S C 1.677 176.301 174.600 0.040 0.000 1.327 109 S CA 0.794 59.025 58.200 0.051 0.000 0.984 109 S CB 0.933 64.163 63.200 0.049 0.000 0.941 109 S HN 0.558 8.914 8.310 0.076 0.000 0.576 110 T N -0.076 114.491 114.554 0.021 0.000 2.962 110 T HA -0.326 4.028 4.350 0.006 0.000 0.270 110 T C 1.279 175.989 174.700 0.017 0.000 1.088 110 T CA 3.711 65.816 62.100 0.010 0.000 1.127 110 T CB -0.460 68.405 68.868 -0.005 0.000 0.883 110 T HN 0.673 8.924 8.240 0.018 0.000 0.493 111 D N 2.615 123.030 120.400 0.025 0.000 2.084 111 D HA -0.212 4.440 4.640 0.020 0.000 0.194 111 D C 2.094 178.418 176.300 0.039 0.000 0.990 111 D CA 4.300 58.317 54.000 0.028 0.000 0.826 111 D CB -0.638 40.181 40.800 0.032 0.000 0.971 111 D HN -0.026 8.334 8.370 0.027 0.027 0.453 112 V N 0.589 120.538 119.914 0.058 0.000 2.548 112 V HA -0.190 4.180 4.120 0.079 -0.202 0.249 112 V C 1.627 177.758 176.094 0.062 0.000 1.055 112 V CA 2.938 65.286 62.300 0.080 0.000 1.065 112 V CB -0.178 31.719 31.823 0.123 0.000 0.681 112 V HN -0.784 7.442 8.190 0.059 0.000 0.462 113 M N 0.361 119.997 119.600 0.060 0.000 2.108 113 M HA -0.426 4.099 4.480 0.075 0.000 0.261 113 M C 1.497 177.790 176.300 -0.013 0.000 1.066 113 M CA 3.073 58.397 55.300 0.040 0.000 1.107 113 M CB -0.445 32.175 32.600 0.033 0.000 1.356 113 M HN -0.076 8.252 8.290 0.063 0.000 0.406 114 R N -1.760 118.738 120.500 -0.004 0.000 2.097 114 R HA -0.458 3.866 4.340 -0.026 0.000 0.236 114 R C 2.169 178.462 176.300 -0.011 0.000 1.135 114 R CA 4.159 60.252 56.100 -0.012 0.000 0.934 114 R CB -0.221 30.078 30.300 -0.001 0.000 0.846 114 R HN -0.211 8.061 8.270 0.009 0.004 0.431 115 E N -1.323 118.882 120.200 0.008 0.000 2.150 115 E HA -0.260 4.099 4.350 0.015 0.000 0.193 115 E C 2.654 179.256 176.600 0.003 0.000 0.985 115 E CA 2.554 58.966 56.400 0.019 0.000 0.814 115 E CB -0.663 29.066 29.700 0.048 0.000 0.752 115 E HN -0.658 7.714 8.360 0.020 0.000 0.466 116 I N 0.377 120.927 120.570 -0.033 0.000 2.179 116 I HA -0.502 3.611 4.170 -0.093 0.000 0.242 116 I C 1.932 177.999 176.117 -0.084 0.000 1.088 116 I CA 3.654 64.894 61.300 -0.101 0.000 1.357 116 I CB -0.213 37.676 38.000 -0.184 0.000 1.051 116 I HN -0.212 7.887 8.210 -0.024 0.097 0.409 117 L N -0.862 120.309 121.223 -0.086 0.000 1.970 117 L HA -0.459 3.815 4.340 -0.110 0.000 0.212 117 L C 2.121 178.962 176.870 -0.049 0.000 1.071 117 L CA 3.545 58.334 54.840 -0.085 0.000 0.751 117 L CB -0.998 41.012 42.059 -0.082 0.000 0.889 117 L HN -0.294 7.888 8.230 -0.080 0.000 0.432 118 A N -2.053 120.748 122.820 -0.031 0.000 1.958 118 A HA -0.368 4.080 4.320 -0.017 -0.138 0.221 118 A C 2.167 179.748 177.584 -0.005 0.000 1.178 118 A CA 2.826 54.854 52.037 -0.014 0.000 0.642 118 A CB -0.819 18.178 19.000 -0.004 0.000 0.816 118 A HN -0.053 8.078 8.150 -0.031 0.000 0.453 119 E N -1.242 118.959 120.200 0.001 0.000 2.015 119 E HA -0.246 4.118 4.350 0.023 0.000 0.191 119 E C 2.431 179.036 176.600 0.009 0.000 0.991 119 E CA 2.320 58.731 56.400 0.018 0.000 0.802 119 E CB -0.214 29.511 29.700 0.042 0.000 0.759 119 E HN -0.712 7.536 8.360 -0.005 0.109 0.447 120 L N -3.572 117.648 121.223 -0.005 0.000 2.056 120 L HA -0.209 4.134 4.340 0.005 0.000 0.207 120 L C 1.103 177.964 176.870 -0.015 0.000 1.078 120 L CA 2.432 57.267 54.840 -0.009 0.000 0.749 120 L CB -0.021 42.021 42.059 -0.029 0.000 0.901 120 L HN -0.541 7.679 8.230 -0.017 0.000 0.433 121 D N -0.706 119.679 120.400 -0.024 0.000 2.458 121 D HA 0.246 4.876 4.640 -0.017 0.000 0.258 121 D C -0.670 175.620 176.300 -0.017 0.000 1.134 121 D CA -0.095 53.891 54.000 -0.022 0.000 0.915 121 D CB 0.258 41.038 40.800 -0.033 0.000 1.028 121 D HN 0.266 8.505 8.370 -0.030 0.114 0.508 122 E N -0.151 120.044 120.200 -0.009 0.000 2.382 122 E HA -0.105 4.354 4.350 -0.005 -0.112 0.190 122 E C -0.075 176.521 176.600 -0.007 0.000 1.125 122 E CA 1.090 57.487 56.400 -0.005 0.000 0.929 122 E CB -0.860 28.840 29.700 -0.000 0.000 1.053 122 E HN 0.115 8.471 8.360 -0.007 0.000 0.475 123 T N -4.502 110.046 114.554 -0.011 0.000 3.022 123 T HA 0.012 4.357 4.350 -0.008 0.000 0.250 123 T C -0.234 174.459 174.700 -0.013 0.000 1.060 123 T CA -0.274 61.820 62.100 -0.011 0.000 1.013 123 T CB 0.601 69.462 68.868 -0.012 0.000 0.982 123 T HN -0.355 7.725 8.240 -0.014 0.151 0.508 124 L N 3.173 124.387 121.223 -0.016 0.000 2.278 124 L HA 0.095 4.424 4.340 -0.018 0.000 0.287 124 L C -0.328 176.534 176.870 -0.013 0.000 1.072 124 L CA -0.169 54.660 54.840 -0.018 0.000 0.819 124 L CB -0.485 41.559 42.059 -0.025 0.000 1.176 124 L HN -0.666 7.509 8.230 -0.017 0.044 0.435 125 S N 4.020 119.713 115.700 -0.012 0.000 2.634 125 S HA 0.043 4.509 4.470 -0.006 0.000 0.261 125 S C 0.808 175.403 174.600 -0.009 0.000 1.271 125 S CA -0.104 58.091 58.200 -0.008 0.000 0.985 125 S CB 2.008 65.204 63.200 -0.007 0.000 0.968 125 S HN -0.308 8.122 8.310 -0.012 -0.128 0.568 126 S N 2.038 117.735 115.700 -0.006 0.000 2.370 126 S HA -0.343 4.124 4.470 -0.005 0.000 0.226 126 S C 1.820 176.415 174.600 -0.007 0.000 1.033 126 S CA 3.515 61.712 58.200 -0.005 0.000 1.011 126 S CB -0.309 62.890 63.200 -0.002 0.000 0.852 126 S HN 0.600 8.908 8.310 -0.004 0.000 0.457 127 E N -0.446 119.750 120.200 -0.007 0.000 2.072 127 E HA -0.242 4.103 4.350 -0.008 0.000 0.191 127 E C 2.182 178.775 176.600 -0.012 0.000 0.985 127 E CA 3.039 59.434 56.400 -0.009 0.000 0.801 127 E CB -0.584 29.112 29.700 -0.008 0.000 0.750 127 E HN 0.399 8.756 8.360 -0.006 0.000 0.452 128 D N 0.315 120.706 120.400 -0.014 0.000 2.123 128 D HA -0.241 4.388 4.640 -0.018 0.000 0.196 128 D C 2.301 178.588 176.300 -0.023 0.000 0.992 128 D CA 3.660 57.649 54.000 -0.018 0.000 0.833 128 D CB -0.436 40.354 40.800 -0.018 0.000 0.954 128 D HN -0.000 8.294 8.370 -0.012 0.068 0.455 129 L N -1.726 119.484 121.223 -0.021 0.000 2.043 129 L HA -0.454 3.866 4.340 -0.033 0.000 0.212 129 L C 1.839 178.694 176.870 -0.026 0.000 1.075 129 L CA 3.638 58.463 54.840 -0.025 0.000 0.752 129 L CB -0.477 41.571 42.059 -0.019 0.000 0.891 129 L HN 0.431 8.545 8.230 -0.017 0.106 0.432 130 D N -1.509 118.880 120.400 -0.019 0.000 2.117 130 D HA -0.378 4.252 4.640 -0.018 0.000 0.197 130 D C 1.697 177.983 176.300 -0.022 0.000 0.987 130 D CA 3.492 57.481 54.000 -0.018 0.000 0.829 130 D CB -0.098 40.694 40.800 -0.013 0.000 0.961 130 D HN -0.521 7.737 8.370 -0.016 0.102 0.460 131 A N -0.720 122.087 122.820 -0.023 0.000 1.898 131 A HA -0.214 4.092 4.320 -0.023 0.000 0.216 131 A C 2.272 179.836 177.584 -0.033 0.000 1.181 131 A CA 2.968 54.990 52.037 -0.025 0.000 0.620 131 A CB -0.621 18.366 19.000 -0.022 0.000 0.819 131 A HN -0.418 7.642 8.150 -0.021 0.078 0.442 132 M N -0.503 119.074 119.600 -0.038 0.000 2.108 132 M HA -0.472 3.977 4.480 -0.051 0.000 0.261 132 M C 2.178 178.444 176.300 -0.056 0.000 1.066 132 M CA 4.209 59.479 55.300 -0.051 0.000 1.107 132 M CB -0.038 32.527 32.600 -0.058 0.000 1.356 132 M HN 0.097 8.366 8.290 -0.034 0.000 0.406 133 I N -0.675 119.866 120.570 -0.048 0.000 2.151 133 I HA -0.558 3.579 4.170 -0.055 0.000 0.243 133 I C 2.056 178.144 176.117 -0.048 0.000 1.080 133 I CA 2.918 64.190 61.300 -0.047 0.000 1.339 133 I CB -1.736 36.245 38.000 -0.032 0.000 1.039 133 I HN 0.460 8.464 8.210 -0.041 0.182 0.409 134 D N -0.759 119.617 120.400 -0.040 0.000 2.123 134 D HA -0.344 4.274 4.640 -0.036 0.000 0.196 134 D C 1.317 177.591 176.300 -0.044 0.000 0.992 134 D CA 3.426 57.403 54.000 -0.037 0.000 0.833 134 D CB 0.239 41.022 40.800 -0.028 0.000 0.954 134 D HN -0.473 7.807 8.370 -0.035 0.070 0.455 135 E N -2.389 117.783 120.200 -0.046 0.000 2.107 135 E HA -0.228 4.097 4.350 -0.042 0.000 0.191 135 E C 1.883 178.445 176.600 -0.063 0.000 0.982 135 E CA 2.039 58.410 56.400 -0.049 0.000 0.809 135 E CB 0.368 30.040 29.700 -0.046 0.000 0.756 135 E HN -0.493 7.746 8.360 -0.045 0.094 0.459 136 I N -2.573 117.951 120.570 -0.077 0.000 2.133 136 I HA -0.381 3.728 4.170 -0.102 0.000 0.238 136 I C 0.282 176.334 176.117 -0.108 0.000 1.074 136 I CA 3.367 64.608 61.300 -0.099 0.000 1.342 136 I CB 0.785 38.718 38.000 -0.112 0.000 1.053 136 I HN 0.037 8.010 8.210 -0.072 0.193 0.404 137 D N -0.726 119.610 120.400 -0.107 0.000 2.385 137 D HA -0.192 4.332 4.640 -0.194 0.000 0.260 137 D C -0.266 175.967 176.300 -0.112 0.000 1.326 137 D CA -0.086 53.832 54.000 -0.136 0.000 1.023 137 D CB -0.052 40.679 40.800 -0.115 0.000 1.083 137 D HN -0.691 7.626 8.370 -0.089 0.000 0.517 138 A N 5.422 128.167 122.820 -0.125 0.000 2.016 138 A HA -0.160 4.127 4.320 -0.055 0.000 0.217 138 A C 0.692 178.248 177.584 -0.046 0.000 1.162 138 A CA 2.107 54.100 52.037 -0.073 0.000 0.662 138 A CB 0.216 19.181 19.000 -0.058 0.000 0.812 138 A HN -0.070 7.978 8.150 -0.170 0.000 0.450 139 D N -3.512 116.847 120.400 -0.067 0.000 2.348 139 D HA -0.023 4.646 4.640 0.049 0.000 0.211 139 D C 0.533 176.840 176.300 0.012 0.000 0.998 139 D CA -0.356 53.657 54.000 0.023 0.000 0.873 139 D CB 0.793 41.687 40.800 0.157 0.000 0.925 139 D HN -0.494 7.857 8.370 -0.160 -0.077 0.524 140 G N -0.619 108.162 108.800 -0.032 0.000 2.198 140 G HA2 -0.335 3.704 3.960 -0.034 0.000 0.260 140 G HA3 -0.335 3.620 3.960 -0.009 0.000 0.260 140 G C 0.695 175.590 174.900 -0.009 0.000 1.025 140 G CA 0.904 45.991 45.100 -0.021 0.000 0.769 140 G HN -0.433 7.956 8.290 -0.069 -0.141 0.507 141 S N 0.465 116.157 115.700 -0.014 0.000 2.496 141 S HA -0.066 4.424 4.470 0.033 0.000 0.224 141 S C 1.267 175.863 174.600 -0.008 0.000 0.996 141 S CA 0.442 58.651 58.200 0.016 0.000 0.927 141 S CB 0.861 64.109 63.200 0.080 0.000 0.774 141 S HN -0.564 7.947 8.310 -0.054 -0.233 0.524 142 G N -0.233 108.548 108.800 -0.033 0.000 2.308 142 G HA2 -0.309 3.639 3.960 -0.021 0.000 0.221 142 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.221 142 G C -1.997 172.889 174.900 -0.024 0.000 1.032 142 G CA 0.292 45.381 45.100 -0.019 0.000 0.623 142 G HN 0.020 8.558 8.290 -0.055 -0.281 0.506 143 T N -1.575 112.955 114.554 -0.040 0.000 2.855 143 T HA 0.152 4.496 4.350 -0.010 0.000 0.281 143 T C -0.783 173.833 174.700 -0.140 0.000 1.007 143 T CA -1.902 60.177 62.100 -0.036 0.000 1.009 143 T CB 2.467 71.368 68.868 0.054 0.000 0.983 143 T HN -0.695 7.421 8.240 -0.050 0.094 0.455 144 V N 3.684 123.531 119.914 -0.112 0.000 2.408 144 V HA -0.212 3.747 4.120 -0.268 0.000 0.267 144 V C -2.382 173.541 176.094 -0.285 0.000 1.047 144 V CA 0.802 63.002 62.300 -0.166 0.000 0.937 144 V CB 0.221 32.044 31.823 0.001 0.000 0.999 144 V HN 0.583 8.748 8.190 -0.042 0.000 0.472 145 D N 7.177 127.303 120.400 -0.456 0.000 2.887 145 D HA 0.114 4.035 4.640 -1.199 0.000 0.162 145 D C 0.463 176.603 176.300 -0.268 0.000 1.495 145 D CA 1.091 54.735 54.000 -0.593 0.000 1.531 145 D CB 2.122 42.750 40.800 -0.287 0.000 1.459 145 D HN 0.505 8.890 8.370 -0.583 -0.365 0.256 146 F N -1.332 118.546 119.950 -0.120 0.000 2.078 146 F HA 0.168 4.750 4.527 0.092 0.000 0.282 146 F C 1.371 177.227 175.800 0.094 0.000 1.246 146 F CA 1.608 59.619 58.000 0.017 0.000 1.116 146 F CB -1.442 37.541 39.000 -0.028 0.000 0.995 146 F HN -0.586 7.374 8.300 -0.866 -0.179 0.499 147 E N -1.831 118.416 120.200 0.079 0.000 2.435 147 E HA -0.288 4.141 4.350 0.132 0.000 0.195 147 E C 1.673 178.247 176.600 -0.044 0.000 1.029 147 E CA 2.192 58.634 56.400 0.069 0.000 0.865 147 E CB -0.223 29.549 29.700 0.119 0.000 0.833 147 E HN 0.075 8.468 8.360 0.055 0.000 0.510 148 E N -0.791 119.284 120.200 -0.208 0.000 2.017 148 E HA -0.298 4.114 4.350 -0.153 -0.154 0.193 148 E C 2.151 178.730 176.600 -0.035 0.000 0.997 148 E CA 3.215 59.512 56.400 -0.171 0.000 0.804 148 E CB -0.459 29.067 29.700 -0.291 0.000 0.757 148 E HN 0.042 8.092 8.360 -0.452 0.039 0.448 149 F N -0.151 119.762 119.950 -0.062 0.000 2.128 149 F HA -0.132 4.409 4.527 0.024 0.000 0.295 149 F C 1.608 177.460 175.800 0.085 0.000 1.100 149 F CA 3.127 61.167 58.000 0.066 0.000 1.260 149 F CB 0.579 39.748 39.000 0.283 0.000 1.009 149 F HN -0.679 7.707 8.300 0.143 0.000 0.476 150 M N -2.872 116.948 119.600 0.366 0.000 2.446 150 M HA -0.084 4.563 4.480 0.278 0.000 0.263 150 M C 2.763 179.120 176.300 0.095 0.000 1.066 150 M CA 0.343 55.785 55.300 0.237 0.000 1.087 150 M CB -1.830 30.900 32.600 0.217 0.000 1.406 150 M HN -0.343 8.186 8.290 0.399 0.000 0.459 151 G N -2.976 105.848 108.800 0.039 0.000 2.719 151 G HA2 -0.009 3.955 3.960 0.006 0.000 0.211 151 G HA3 -0.009 4.036 3.960 -0.015 -0.093 0.211 151 G C 0.377 175.239 174.900 -0.063 0.000 1.140 151 G CA 1.086 46.180 45.100 -0.010 0.000 0.790 151 G HN -0.120 8.034 8.290 0.049 0.166 0.529 152 V N 1.390 121.226 119.914 -0.130 0.000 2.795 152 V HA 0.031 4.069 4.120 -0.138 0.000 0.243 152 V C 0.475 176.435 176.094 -0.223 0.000 1.069 152 V CA 2.222 64.405 62.300 -0.196 0.000 1.089 152 V CB 0.441 32.096 31.823 -0.279 0.000 0.756 152 V HN -0.533 7.452 8.190 -0.134 0.124 0.471 153 M N -1.138 118.298 119.600 -0.272 0.000 2.412 153 M HA 0.130 4.484 4.480 -0.210 0.000 0.263 153 M C 0.726 176.991 176.300 -0.059 0.000 1.122 153 M CA 1.977 57.154 55.300 -0.204 0.000 1.179 153 M CB 1.574 34.029 32.600 -0.241 0.000 1.335 153 M HN -0.073 8.047 8.290 -0.283 0.000 0.465 154 T N -3.030 111.519 114.554 -0.007 0.000 3.268 154 T HA 0.200 4.556 4.350 0.010 0.000 0.258 154 T C 1.043 175.750 174.700 0.012 0.000 0.966 154 T CA -1.135 60.977 62.100 0.020 0.000 0.952 154 T CB 0.411 69.313 68.868 0.057 0.000 1.132 154 T HN -0.510 7.732 8.240 0.004 0.000 0.536 155 G N 1.329 110.122 108.800 -0.013 0.000 2.426 155 G HA2 -0.040 3.921 3.960 0.002 0.000 0.214 155 G HA3 -0.040 4.111 3.960 -0.025 -0.207 0.214 155 G C -0.265 174.631 174.900 -0.007 0.000 1.156 155 G CA -0.130 44.964 45.100 -0.011 0.000 0.802 155 G HN 0.251 8.455 8.290 -0.033 0.066 0.534 156 G N 0.413 109.206 108.800 -0.011 0.000 2.980 156 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.255 156 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.255 156 G C -0.393 174.500 174.900 -0.012 0.000 1.020 156 G CA -0.146 44.949 45.100 -0.007 0.000 1.230 156 G HN -0.297 7.983 8.290 -0.017 0.000 0.580 157 D N -0.186 120.204 120.400 -0.017 0.000 2.104 157 D HA -0.325 4.301 4.640 -0.023 0.000 0.194 157 D C 1.178 177.470 176.300 -0.013 0.000 0.994 157 D CA 1.210 55.199 54.000 -0.019 0.000 0.830 157 D CB 0.218 41.005 40.800 -0.022 0.000 0.959 157 D HN 0.061 8.420 8.370 -0.018 0.000 0.452 158 E N 0.000 120.194 120.200 -0.010 0.000 2.725 158 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 158 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 158 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 158 E HN 0.000 8.354 8.360 -0.009 0.000 0.440