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 1uf1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDRR STLHLLQGGD EKKVNLVLGD GRSLGLTIRG GAEYGLGIYI DATA SEQUENCE TGVDPGSEAE GSGLKVGDQI LEVNGRSFLN ILHDEAVRLL KSSRHLILTV DATA SEQUENCE KDVGRLPHAR TTVDETKWIA SSSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -0.369 115.333 115.700 0.003 0.000 3.770 2 S HA 0.116 4.588 4.470 0.002 0.000 0.238 2 S C 0.518 175.119 174.600 0.003 0.000 1.143 2 S CA 0.837 59.039 58.200 0.003 0.000 0.869 2 S CB 1.356 64.558 63.200 0.002 0.000 1.057 2 S HN 0.071 8.383 8.310 0.004 0.000 0.507 3 S N 0.178 115.880 115.700 0.003 0.000 2.537 3 S HA 0.314 4.785 4.470 0.003 0.000 0.246 3 S C -0.950 173.653 174.600 0.004 0.000 1.036 3 S CA -0.034 58.168 58.200 0.003 0.000 1.041 3 S CB 0.382 63.583 63.200 0.003 0.000 0.799 3 S HN -0.000 8.312 8.310 0.003 0.000 0.456 4 G N 1.448 110.250 108.800 0.005 0.000 2.546 4 G HA2 -0.236 3.728 3.960 0.006 0.000 0.285 4 G HA3 -0.236 3.727 3.960 0.005 0.000 0.285 4 G C -1.035 173.868 174.900 0.006 0.000 1.105 4 G CA -0.099 45.004 45.100 0.005 0.000 1.189 4 G HN -0.295 7.916 8.290 0.004 0.082 0.534 5 S N -0.113 115.591 115.700 0.007 0.000 2.786 5 S HA 0.634 5.108 4.470 0.007 0.000 0.307 5 S C -0.792 173.814 174.600 0.010 0.000 1.121 5 S CA -1.089 57.116 58.200 0.007 0.000 0.975 5 S CB 2.194 65.398 63.200 0.007 0.000 1.220 5 S HN -0.466 7.848 8.310 0.007 0.000 0.550 6 S N -1.057 114.650 115.700 0.011 0.000 3.330 6 S HA 0.135 4.681 4.470 0.016 -0.066 0.259 6 S C 0.446 175.054 174.600 0.014 0.000 1.095 6 S CA 0.622 58.831 58.200 0.014 0.000 0.841 6 S CB 1.296 64.505 63.200 0.015 0.000 0.890 6 S HN 0.530 8.845 8.310 0.009 0.000 0.446 7 G N 0.697 109.504 108.800 0.012 0.000 3.591 7 G HA2 0.107 4.074 3.960 0.013 0.000 0.282 7 G HA3 0.107 4.073 3.960 0.011 0.000 0.282 7 G C -0.268 174.637 174.900 0.009 0.000 1.238 7 G CA -0.328 44.778 45.100 0.011 0.000 0.993 7 G HN -0.244 8.052 8.290 0.011 0.000 0.542 8 D N 0.272 120.676 120.400 0.008 0.000 2.201 8 D HA -0.012 4.631 4.640 0.006 0.000 0.209 8 D C 1.018 177.321 176.300 0.005 0.000 0.961 8 D CA 2.601 56.604 54.000 0.006 0.000 0.861 8 D CB 0.841 41.644 40.800 0.006 0.000 0.997 8 D HN 0.051 8.328 8.370 0.009 0.098 0.486 9 R N -2.737 117.767 120.500 0.006 0.000 2.121 9 R HA 0.212 4.554 4.340 0.003 0.000 0.206 9 R C 0.795 177.098 176.300 0.005 0.000 1.094 9 R CA 1.498 57.601 56.100 0.004 0.000 1.055 9 R CB 1.390 31.691 30.300 0.002 0.000 0.964 9 R HN 0.239 8.513 8.270 0.007 0.000 0.473 10 R N -6.072 114.432 120.500 0.007 0.000 2.535 10 R HA 0.054 4.399 4.340 0.009 0.000 0.050 10 R C -0.713 175.596 176.300 0.016 0.000 0.816 10 R CA 0.658 56.763 56.100 0.009 0.000 2.949 10 R CB 0.465 30.768 30.300 0.005 0.000 1.256 10 R HN -0.029 8.246 8.270 0.009 0.000 0.520 11 S N -2.198 113.513 115.700 0.019 0.000 3.324 11 S HA 0.055 4.559 4.470 0.030 -0.015 0.229 11 S C -1.688 172.931 174.600 0.032 0.000 1.043 11 S CA 0.466 58.685 58.200 0.032 0.000 1.107 11 S CB 1.218 64.448 63.200 0.050 0.000 1.057 11 S HN -0.316 8.002 8.310 0.014 0.000 0.418 12 T N 4.628 119.196 114.554 0.024 0.000 0.690 12 T HA -0.380 3.977 4.350 0.011 0.000 0.758 12 T C -1.158 173.563 174.700 0.036 0.000 0.990 12 T CA 1.069 63.182 62.100 0.021 0.000 3.999 12 T CB -0.535 68.343 68.868 0.016 0.000 2.259 12 T HN -0.392 7.857 8.240 0.016 0.000 0.391 13 L N -0.128 121.115 121.223 0.033 0.000 0.588 13 L HA -0.370 3.996 4.340 0.043 0.000 0.356 13 L C -0.620 176.328 176.870 0.130 0.000 0.998 13 L CA 1.018 55.892 54.840 0.057 0.000 1.223 13 L CB 0.179 42.266 42.059 0.046 0.000 0.010 13 L HN -0.044 8.196 8.230 0.015 0.000 0.092 14 H N 0.376 119.445 119.070 -0.002 0.000 2.567 14 H HA 0.455 5.010 4.556 -0.003 0.000 0.345 14 H C -0.642 174.684 175.328 -0.003 0.000 1.169 14 H CA -0.904 55.143 56.048 -0.003 0.000 1.227 14 H CB 1.357 31.117 29.762 -0.003 0.000 1.607 14 H HN -0.033 8.348 8.280 0.169 0.000 0.534 15 L N 2.927 124.065 121.223 -0.142 0.000 2.591 15 L HA 0.170 4.462 4.340 -0.080 0.000 0.257 15 L C -1.888 174.858 176.870 -0.207 0.000 0.935 15 L CA -0.318 54.447 54.840 -0.125 0.000 0.873 15 L CB 1.985 44.012 42.059 -0.053 0.000 1.397 15 L HN 0.226 8.221 8.230 -0.392 0.000 0.414 16 L N 1.916 123.054 121.223 -0.141 0.000 2.312 16 L HA 0.251 4.490 4.340 -0.169 0.000 0.281 16 L C 0.033 176.854 176.870 -0.083 0.000 1.070 16 L CA -0.061 54.703 54.840 -0.126 0.000 0.805 16 L CB 0.937 42.941 42.059 -0.091 0.000 1.174 16 L HN 0.196 8.366 8.230 -0.099 0.000 0.434 17 Q N 2.980 122.735 119.800 -0.074 0.000 2.558 17 Q HA 0.217 4.531 4.340 -0.044 0.000 0.252 17 Q C -0.332 175.643 176.000 -0.041 0.000 1.015 17 Q CA -0.208 55.565 55.803 -0.050 0.000 0.720 17 Q CB 0.588 29.299 28.738 -0.045 0.000 1.215 17 Q HN 0.282 8.500 8.270 -0.085 0.000 0.500 18 G N 1.067 109.846 108.800 -0.035 0.000 3.418 18 G HA2 0.300 4.244 3.960 -0.028 0.000 0.325 18 G HA3 0.300 4.242 3.960 -0.030 0.000 0.325 18 G C -0.782 174.104 174.900 -0.023 0.000 1.556 18 G CA 0.273 45.356 45.100 -0.029 0.000 1.047 18 G HN 0.278 8.546 8.290 -0.036 0.000 0.500 19 G N 1.984 110.772 108.800 -0.020 0.000 2.592 19 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.684 19 G HA3 -0.217 3.733 3.960 -0.016 0.000 0.684 19 G C -2.007 172.884 174.900 -0.015 0.000 1.291 19 G CA -0.689 44.402 45.100 -0.016 0.000 0.891 19 G HN -0.337 7.941 8.290 -0.020 0.000 0.544 20 D N 0.576 120.969 120.400 -0.012 0.000 2.587 20 D HA 0.077 4.711 4.640 -0.011 0.000 0.233 20 D C -0.970 175.322 176.300 -0.014 0.000 1.213 20 D CA 0.167 54.161 54.000 -0.010 0.000 0.827 20 D CB 0.148 40.946 40.800 -0.004 0.000 1.006 20 D HN 0.234 8.598 8.370 -0.010 0.000 0.490 21 E N 0.305 120.494 120.200 -0.018 0.000 2.313 21 E HA -0.017 4.319 4.350 -0.024 0.000 0.272 21 E C -0.488 176.097 176.600 -0.024 0.000 1.038 21 E CA 0.551 56.938 56.400 -0.023 0.000 0.863 21 E CB 1.316 31.001 29.700 -0.025 0.000 1.060 21 E HN -0.187 8.069 8.360 -0.018 0.093 0.402 22 K N 3.820 124.203 120.400 -0.029 0.000 2.601 22 K HA 0.216 4.521 4.320 -0.025 0.000 0.249 22 K C -1.892 174.686 176.600 -0.035 0.000 0.966 22 K CA -0.783 55.487 56.287 -0.028 0.000 0.827 22 K CB 2.471 34.957 32.500 -0.023 0.000 1.178 22 K HN 0.247 8.477 8.250 -0.033 0.000 0.437 23 K N 7.686 128.065 120.400 -0.034 0.000 2.284 23 K HA -0.060 4.229 4.320 -0.051 0.000 0.287 23 K C -0.892 175.689 176.600 -0.032 0.000 1.081 23 K CA -0.321 55.942 56.287 -0.041 0.000 0.910 23 K CB 0.352 32.827 32.500 -0.041 0.000 1.088 23 K HN 0.436 8.668 8.250 -0.030 0.000 0.478 24 V N 9.325 129.217 119.914 -0.037 0.000 2.288 24 V HA 0.062 4.174 4.120 -0.013 0.000 0.266 24 V C -1.782 174.307 176.094 -0.008 0.000 1.048 24 V CA -0.715 61.572 62.300 -0.022 0.000 0.842 24 V CB -0.391 31.415 31.823 -0.029 0.000 1.064 24 V HN 0.905 8.945 8.190 -0.051 0.119 0.472 25 N N 6.380 125.091 118.700 0.019 0.000 2.419 25 N HA 0.094 5.018 4.740 0.080 -0.136 0.264 25 N C -1.151 174.425 175.510 0.110 0.000 1.031 25 N CA -1.249 51.850 53.050 0.082 0.000 0.951 25 N CB 0.694 39.231 38.487 0.083 0.000 1.101 25 N HN -0.181 8.207 8.380 0.014 0.000 0.488 26 L N 2.470 123.765 121.223 0.121 0.000 2.362 26 L HA 0.255 4.597 4.340 0.003 0.000 0.271 26 L C -1.611 175.198 176.870 -0.101 0.000 1.002 26 L CA -0.993 53.858 54.840 0.018 0.000 0.818 26 L CB 3.399 45.457 42.059 -0.002 0.000 1.298 26 L HN 0.536 8.756 8.230 0.167 0.110 0.420 27 V N 1.696 121.492 119.914 -0.196 0.000 2.357 27 V HA 0.167 3.992 4.120 -0.491 0.000 0.284 27 V C -0.635 175.361 176.094 -0.164 0.000 1.018 27 V CA -1.721 60.383 62.300 -0.327 0.000 0.841 27 V CB -0.002 31.607 31.823 -0.356 0.000 0.991 27 V HN 0.157 8.275 8.190 -0.121 0.000 0.437 28 L N 6.067 127.211 121.223 -0.132 0.000 2.387 28 L HA 0.278 4.581 4.340 -0.062 0.000 0.266 28 L C 0.196 177.027 176.870 -0.064 0.000 1.059 28 L CA -0.553 54.243 54.840 -0.073 0.000 0.801 28 L CB 0.862 42.894 42.059 -0.045 0.000 1.223 28 L HN -0.245 7.892 8.230 -0.154 0.000 0.456 29 G N -0.437 108.338 108.800 -0.042 0.000 2.930 29 G HA2 0.026 3.963 3.960 -0.038 0.000 0.209 29 G HA3 0.026 3.967 3.960 -0.030 0.000 0.209 29 G C -1.100 173.786 174.900 -0.022 0.000 2.018 29 G CA 0.465 45.545 45.100 -0.033 0.000 0.751 29 G HN 0.100 8.369 8.290 -0.036 0.000 0.770 30 D N 1.222 121.612 120.400 -0.017 0.000 2.438 30 D HA 0.183 4.817 4.640 -0.010 0.000 0.257 30 D C 0.156 176.450 176.300 -0.009 0.000 1.148 30 D CA -0.748 53.245 54.000 -0.011 0.000 0.902 30 D CB -0.257 40.537 40.800 -0.009 0.000 1.062 30 D HN -0.070 8.289 8.370 -0.017 0.000 0.518 31 G N 1.819 110.615 108.800 -0.008 0.000 2.141 31 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.195 31 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.195 31 G C -0.159 174.737 174.900 -0.007 0.000 1.012 31 G CA -0.160 44.937 45.100 -0.006 0.000 0.696 31 G HN -0.007 8.278 8.290 -0.008 0.000 0.508 32 R N -0.783 119.711 120.500 -0.010 0.000 2.527 32 R HA 0.377 4.711 4.340 -0.010 0.000 0.243 32 R C -0.506 175.790 176.300 -0.008 0.000 1.206 32 R CA -0.539 55.554 56.100 -0.011 0.000 1.134 32 R CB 1.429 31.718 30.300 -0.019 0.000 1.347 32 R HN -0.124 8.139 8.270 -0.011 0.000 0.580 33 S N -4.892 110.803 115.700 -0.008 0.000 2.643 33 S HA 0.214 4.682 4.470 -0.003 0.000 0.266 33 S C -0.451 174.146 174.600 -0.005 0.000 1.130 33 S CA -0.178 58.020 58.200 -0.004 0.000 0.817 33 S CB 1.986 65.186 63.200 0.000 0.000 1.107 33 S HN -0.190 8.114 8.310 -0.010 0.000 0.471 34 L N 1.156 122.378 121.223 -0.002 0.000 2.298 34 L HA 0.073 4.410 4.340 -0.006 0.000 0.209 34 L C 1.260 178.131 176.870 0.002 0.000 1.084 34 L CA 1.014 55.853 54.840 -0.002 0.000 0.816 34 L CB 0.464 42.521 42.059 -0.003 0.000 0.967 34 L HN 0.435 8.666 8.230 0.002 0.000 0.460 35 G N -3.413 105.390 108.800 0.005 0.000 2.221 35 G HA2 -0.299 3.674 3.960 0.009 0.000 0.265 35 G HA3 -0.299 3.683 3.960 0.006 -0.019 0.265 35 G C -1.478 173.430 174.900 0.013 0.000 1.041 35 G CA 0.634 45.738 45.100 0.008 0.000 0.807 35 G HN -0.081 8.213 8.290 0.006 0.000 0.502 36 L N -1.852 119.381 121.223 0.017 0.000 2.296 36 L HA 0.421 4.996 4.340 0.024 -0.221 0.286 36 L C 0.008 176.901 176.870 0.037 0.000 1.023 36 L CA -2.129 52.726 54.840 0.025 0.000 0.812 36 L CB 1.820 43.892 42.059 0.022 0.000 1.223 36 L HN -0.533 7.687 8.230 0.015 0.018 0.421 37 T N 7.686 122.267 114.554 0.045 0.000 3.185 37 T HA 0.023 4.406 4.350 0.056 0.000 0.287 37 T C -0.624 174.131 174.700 0.092 0.000 1.051 37 T CA 0.428 62.565 62.100 0.061 0.000 1.051 37 T CB -1.323 67.576 68.868 0.053 0.000 1.034 37 T HN 0.412 8.537 8.240 0.039 0.138 0.685 38 I N 2.418 123.054 120.570 0.110 0.000 2.720 38 I HA 0.419 4.860 4.170 0.156 -0.178 0.287 38 I C -1.113 175.163 176.117 0.265 0.000 1.090 38 I CA -0.740 60.659 61.300 0.165 0.000 1.384 38 I CB 1.142 39.237 38.000 0.158 0.000 1.420 38 I HN -0.582 7.678 8.210 0.083 0.000 0.575 39 R N 0.798 121.461 120.500 0.273 0.000 2.888 39 R HA 0.358 4.893 4.340 0.325 0.000 0.264 39 R C -1.136 175.301 176.300 0.229 0.000 1.045 39 R CA -2.292 53.945 56.100 0.228 0.000 0.962 39 R CB 2.070 32.415 30.300 0.074 0.000 1.210 39 R HN 0.106 8.430 8.270 0.261 0.103 0.479 40 G N -3.751 105.068 108.800 0.032 0.000 2.758 40 G HA2 -0.297 3.668 3.960 0.008 0.000 0.686 40 G HA3 -0.297 4.022 3.960 0.230 -0.221 0.686 40 G C -1.764 173.273 174.900 0.228 0.000 1.389 40 G CA -0.380 44.789 45.100 0.114 0.000 0.845 40 G HN 0.182 8.356 8.290 -0.194 0.000 0.572 41 G N -4.753 104.190 108.800 0.240 0.000 2.356 41 G HA2 0.082 4.266 3.960 0.182 0.000 0.294 41 G HA3 0.082 4.209 3.960 0.278 0.000 0.294 41 G C -1.638 173.348 174.900 0.144 0.000 1.423 41 G CA -0.049 45.184 45.100 0.221 0.000 0.806 41 G HN -0.490 7.933 8.290 0.222 0.000 0.527 42 A N -0.071 122.787 122.820 0.063 0.000 1.969 42 A HA -0.196 4.145 4.320 0.034 0.000 0.218 42 A C 1.279 178.850 177.584 -0.022 0.000 1.169 42 A CA 2.725 54.773 52.037 0.017 0.000 0.635 42 A CB -0.043 18.947 19.000 -0.017 0.000 0.810 42 A HN 0.061 8.241 8.150 0.049 0.000 0.445 43 E N -1.886 118.263 120.200 -0.086 0.000 2.110 43 E HA -0.275 3.969 4.350 -0.178 0.000 0.193 43 E C 0.825 177.238 176.600 -0.312 0.000 0.988 43 E CA 2.391 58.643 56.400 -0.248 0.000 0.804 43 E CB -0.128 29.325 29.700 -0.411 0.000 0.745 43 E HN 0.220 8.533 8.360 -0.048 0.018 0.458 44 Y N -4.189 116.107 120.300 -0.007 0.000 2.479 44 Y HA 0.045 4.585 4.550 -0.016 0.000 0.283 44 Y C 0.226 176.124 175.900 -0.003 0.000 1.109 44 Y CA 0.270 58.360 58.100 -0.015 0.000 1.239 44 Y CB 0.926 39.362 38.460 -0.040 0.000 1.108 44 Y HN -0.823 7.453 8.280 0.018 0.015 0.548 45 G N -1.644 107.244 108.800 0.147 0.000 2.141 45 G HA2 -0.345 3.659 3.960 0.073 0.000 0.195 45 G HA3 -0.345 3.664 3.960 0.081 0.000 0.195 45 G C -1.256 173.713 174.900 0.115 0.000 1.012 45 G CA -0.114 45.046 45.100 0.099 0.000 0.696 45 G HN 0.038 8.234 8.290 0.147 0.182 0.508 46 L N -0.685 120.628 121.223 0.150 0.000 2.341 46 L HA 0.433 4.870 4.340 0.162 0.000 0.267 46 L C -1.706 175.305 176.870 0.234 0.000 1.009 46 L CA -1.712 53.233 54.840 0.175 0.000 0.819 46 L CB 3.050 45.186 42.059 0.128 0.000 1.323 46 L HN -0.281 8.055 8.230 0.176 0.000 0.425 47 G N 0.485 109.502 108.800 0.361 0.000 2.631 47 G HA2 0.039 4.061 3.960 0.104 0.000 0.271 47 G HA3 0.039 4.033 3.960 0.056 0.000 0.271 47 G C -1.146 173.863 174.900 0.180 0.000 1.302 47 G CA -0.680 44.538 45.100 0.198 0.000 1.002 47 G HN 0.116 8.688 8.290 0.470 0.000 0.519 48 I N -0.397 120.131 120.570 -0.071 0.000 2.310 48 I HA 0.571 5.053 4.170 0.217 -0.181 0.287 48 I C -0.774 175.272 176.117 -0.118 0.000 1.073 48 I CA -2.576 58.758 61.300 0.057 0.000 1.216 48 I CB -2.080 36.030 38.000 0.183 0.000 1.415 48 I HN 0.170 8.273 8.210 -0.177 0.000 0.480 49 Y N 5.705 126.059 120.300 0.091 0.000 2.654 49 Y HA 0.681 5.411 4.550 0.052 -0.149 0.328 49 Y C 0.209 176.145 175.900 0.060 0.000 1.174 49 Y CA -2.081 56.055 58.100 0.060 0.000 1.293 49 Y CB 3.057 41.541 38.460 0.038 0.000 1.464 49 Y HN -0.242 8.350 8.280 0.520 0.000 0.559 50 I N -2.763 117.941 120.570 0.222 0.000 2.498 50 I HA 0.263 4.622 4.170 0.128 -0.112 0.290 50 I C -0.691 175.487 176.117 0.101 0.000 1.032 50 I CA -0.037 61.341 61.300 0.130 0.000 1.073 50 I CB 2.775 40.823 38.000 0.080 0.000 1.251 50 I HN -0.070 8.296 8.210 0.259 0.000 0.426 51 T N 2.034 116.634 114.554 0.076 0.000 3.672 51 T HA 0.253 4.627 4.350 0.040 0.000 0.296 51 T C -0.559 174.162 174.700 0.036 0.000 0.979 51 T CA -1.440 60.688 62.100 0.047 0.000 1.013 51 T CB 0.586 69.473 68.868 0.032 0.000 1.184 51 T HN 0.787 8.964 8.240 0.082 0.112 0.477 52 G N 0.018 108.841 108.800 0.038 0.000 2.658 52 G HA2 0.010 3.983 3.960 0.023 0.000 0.301 52 G HA3 0.010 3.988 3.960 0.031 0.000 0.301 52 G C -2.694 172.221 174.900 0.026 0.000 1.481 52 G CA 0.506 45.623 45.100 0.029 0.000 0.931 52 G HN -0.653 7.663 8.290 0.044 0.000 0.573 53 V N 2.787 122.712 119.914 0.018 0.000 2.623 53 V HA 0.451 4.700 4.120 0.015 -0.120 0.304 53 V C -0.873 175.228 176.094 0.011 0.000 1.054 53 V CA -2.637 59.672 62.300 0.014 0.000 0.882 53 V CB 3.160 34.991 31.823 0.012 0.000 1.002 53 V HN 0.268 8.467 8.190 0.016 0.000 0.424 54 D N 8.836 129.242 120.400 0.009 0.000 2.382 54 D HA 0.189 4.834 4.640 0.008 0.000 0.245 54 D C -1.201 175.102 176.300 0.005 0.000 1.120 54 D CA -0.788 53.216 54.000 0.007 0.000 0.890 54 D CB 0.916 41.720 40.800 0.006 0.000 1.201 54 D HN -0.027 8.349 8.370 0.010 0.000 0.433 55 P HA -0.104 4.318 4.420 0.003 0.000 0.256 55 P C -0.376 176.924 177.300 0.001 0.000 1.688 55 P CA -0.112 62.989 63.100 0.003 0.000 1.162 55 P CB -1.259 30.442 31.700 0.003 0.000 1.870 56 G N 4.723 113.524 108.800 0.001 0.000 2.337 56 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.134 56 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.134 56 G C -1.193 173.705 174.900 -0.002 0.000 1.052 56 G CA -0.268 44.831 45.100 -0.001 0.000 0.737 56 G HN 0.044 8.308 8.290 0.001 0.026 0.485 57 S N -0.681 115.018 115.700 -0.002 0.000 2.758 57 S HA 0.321 4.789 4.470 -0.004 0.000 0.292 57 S C 0.090 174.687 174.600 -0.006 0.000 1.131 57 S CA -1.203 56.995 58.200 -0.003 0.000 0.997 57 S CB 2.857 66.056 63.200 -0.001 0.000 1.111 57 S HN -0.813 7.497 8.310 -0.001 0.000 0.552 58 E N 0.845 121.040 120.200 -0.008 0.000 2.216 58 E HA -0.179 4.164 4.350 -0.012 0.000 0.192 58 E C 1.792 178.387 176.600 -0.009 0.000 0.988 58 E CA 2.997 59.390 56.400 -0.011 0.000 0.834 58 E CB 0.105 29.795 29.700 -0.017 0.000 0.772 58 E HN 0.363 8.718 8.360 -0.008 0.000 0.479 59 A N -1.108 121.708 122.820 -0.007 0.000 1.970 59 A HA -0.083 4.231 4.320 -0.009 0.000 0.216 59 A C 1.934 179.516 177.584 -0.004 0.000 1.170 59 A CA 2.688 54.721 52.037 -0.006 0.000 0.645 59 A CB -0.661 18.335 19.000 -0.005 0.000 0.816 59 A HN -0.324 7.801 8.150 -0.006 0.021 0.447 60 E N 0.063 120.262 120.200 -0.002 0.000 2.047 60 E HA -0.243 4.108 4.350 0.001 0.000 0.191 60 E C 2.498 179.097 176.600 -0.001 0.000 0.987 60 E CA 2.353 58.753 56.400 -0.000 0.000 0.799 60 E CB -0.339 29.362 29.700 0.001 0.000 0.752 60 E HN -0.531 7.827 8.360 -0.002 0.000 0.449 61 G N -2.109 106.689 108.800 -0.003 0.000 2.418 61 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.217 61 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.217 61 G C 1.212 176.110 174.900 -0.003 0.000 1.158 61 G CA 1.511 46.609 45.100 -0.003 0.000 0.771 61 G HN -0.615 7.673 8.290 -0.004 0.000 0.545 62 S N 1.487 117.185 115.700 -0.004 0.000 2.368 62 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 62 S C 0.541 175.139 174.600 -0.003 0.000 1.030 62 S CA 1.856 60.054 58.200 -0.003 0.000 0.999 62 S CB 0.928 64.125 63.200 -0.005 0.000 0.844 62 S HN -0.663 7.644 8.310 -0.005 0.000 0.459 63 G N -1.083 107.715 108.800 -0.003 0.000 2.321 63 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.177 63 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.177 63 G C -1.316 173.583 174.900 -0.002 0.000 1.072 63 G CA -0.481 44.618 45.100 -0.002 0.000 0.768 63 G HN -0.587 7.693 8.290 -0.003 0.008 0.481 64 L N -0.060 121.162 121.223 -0.002 0.000 2.307 64 L HA 0.207 4.546 4.340 -0.001 0.000 0.284 64 L C -1.304 175.570 176.870 0.006 0.000 1.023 64 L CA -0.534 54.306 54.840 -0.000 0.000 0.810 64 L CB 1.556 43.612 42.059 -0.004 0.000 1.231 64 L HN -0.055 8.174 8.230 -0.002 0.000 0.423 65 K N 1.973 122.379 120.400 0.011 0.000 2.399 65 K HA 0.357 4.685 4.320 0.015 0.000 0.260 65 K C -1.149 175.467 176.600 0.026 0.000 1.049 65 K CA -1.353 54.943 56.287 0.016 0.000 0.890 65 K CB 3.860 36.368 32.500 0.013 0.000 1.430 65 K HN -0.269 7.988 8.250 0.011 0.000 0.459 66 V N -3.408 116.523 119.914 0.028 0.000 2.963 66 V HA -0.382 3.801 4.120 0.051 -0.032 0.306 66 V C 0.370 176.493 176.094 0.048 0.000 1.077 66 V CA 1.034 63.358 62.300 0.040 0.000 1.124 66 V CB 0.057 31.897 31.823 0.029 0.000 0.987 66 V HN -0.054 8.149 8.190 0.022 0.000 0.487 67 G N 5.142 113.987 108.800 0.075 0.000 2.284 67 G HA2 -0.351 3.667 3.960 0.098 0.000 0.230 67 G HA3 -0.351 3.646 3.960 0.063 0.000 0.230 67 G C -0.272 174.708 174.900 0.135 0.000 1.021 67 G CA -0.264 44.891 45.100 0.093 0.000 0.619 67 G HN 0.836 9.071 8.290 0.088 0.108 0.510 68 D N 2.656 123.111 120.400 0.091 0.000 2.423 68 D HA -0.120 4.551 4.640 0.052 0.000 0.238 68 D C -1.753 174.580 176.300 0.055 0.000 1.142 68 D CA 1.329 55.364 54.000 0.060 0.000 0.884 68 D CB 0.830 41.644 40.800 0.024 0.000 1.199 68 D HN -0.658 7.656 8.370 0.071 0.098 0.438 69 Q N 1.265 121.046 119.800 -0.033 0.000 2.357 69 Q HA 0.306 4.571 4.340 -0.323 -0.118 0.266 69 Q C -0.534 175.363 176.000 -0.172 0.000 1.021 69 Q CA -1.618 54.055 55.803 -0.218 0.000 0.784 69 Q CB 1.782 30.336 28.738 -0.306 0.000 1.243 69 Q HN 0.150 8.407 8.270 -0.021 0.000 0.465 70 I N 6.283 126.759 120.570 -0.157 0.000 2.494 70 I HA -0.269 3.828 4.170 -0.122 0.000 0.289 70 I C -1.040 175.020 176.117 -0.095 0.000 1.106 70 I CA 1.519 62.746 61.300 -0.121 0.000 1.369 70 I CB -0.989 36.944 38.000 -0.111 0.000 1.410 70 I HN 0.787 8.899 8.210 -0.164 0.000 0.523 71 L N 6.055 127.224 121.223 -0.089 0.000 2.022 71 L HA -0.122 4.200 4.340 -0.030 0.000 0.204 71 L C -0.044 176.835 176.870 0.014 0.000 1.076 71 L CA 2.232 57.048 54.840 -0.039 0.000 0.749 71 L CB 0.626 42.660 42.059 -0.043 0.000 0.903 71 L HN 0.201 8.370 8.230 -0.103 0.000 0.439 72 E N -6.478 113.682 120.200 -0.067 0.000 2.408 72 E HA 0.595 5.162 4.350 0.103 -0.154 0.275 72 E C -2.151 174.274 176.600 -0.292 0.000 0.935 72 E CA -1.628 54.737 56.400 -0.058 0.000 0.775 72 E CB 4.128 33.839 29.700 0.018 0.000 1.277 72 E HN -0.765 7.530 8.360 -0.107 0.000 0.455 73 V N 0.113 119.808 119.914 -0.366 0.000 2.733 73 V HA 0.285 4.433 4.120 -0.298 -0.207 0.306 73 V C -0.182 175.851 176.094 -0.101 0.000 1.084 73 V CA -1.650 60.412 62.300 -0.398 0.000 0.905 73 V CB 3.278 34.582 31.823 -0.865 0.000 1.010 73 V HN 0.041 8.174 8.190 -0.095 0.000 0.424 74 N N 6.152 124.810 118.700 -0.071 0.000 2.747 74 N HA -0.338 4.382 4.740 -0.033 0.000 0.249 74 N C -0.102 175.412 175.510 0.008 0.000 1.107 74 N CA 1.482 54.524 53.050 -0.014 0.000 0.707 74 N CB -0.618 37.886 38.487 0.029 0.000 1.054 74 N HN 0.726 9.045 8.380 -0.102 0.000 0.555 75 G N -4.296 104.502 108.800 -0.004 0.000 2.176 75 G HA2 -0.382 3.578 3.960 0.000 0.000 0.252 75 G HA3 -0.382 3.580 3.960 0.005 0.000 0.252 75 G C -1.451 173.480 174.900 0.050 0.000 1.024 75 G CA 0.280 45.387 45.100 0.012 0.000 0.755 75 G HN 0.350 8.597 8.290 -0.031 0.024 0.507 76 R N -0.288 120.274 120.500 0.103 0.000 2.534 76 R HA 0.243 4.645 4.340 0.105 0.000 0.301 76 R C -1.023 175.427 176.300 0.251 0.000 0.961 76 R CA -1.814 54.387 56.100 0.169 0.000 0.871 76 R CB 2.518 32.958 30.300 0.234 0.000 1.170 76 R HN -0.653 7.535 8.270 0.091 0.137 0.446 77 S N 6.629 122.421 115.700 0.154 0.000 2.506 77 S HA -0.098 4.458 4.470 0.145 0.000 0.291 77 S C -0.359 174.356 174.600 0.191 0.000 1.230 77 S CA 1.779 60.065 58.200 0.143 0.000 1.107 77 S CB 0.182 63.419 63.200 0.062 0.000 0.942 77 S HN 0.661 9.028 8.310 0.096 0.000 0.502 78 F N 6.812 126.752 119.950 -0.016 0.000 2.798 78 F HA 0.066 4.591 4.527 -0.004 0.000 0.291 78 F C -1.110 174.679 175.800 -0.018 0.000 1.174 78 F CA -0.413 57.579 58.000 -0.015 0.000 1.392 78 F CB -0.323 38.663 39.000 -0.022 0.000 0.966 78 F HN 0.215 8.721 8.300 0.343 0.000 0.509 79 L N -3.249 118.023 121.223 0.081 0.000 2.298 79 L HA -0.028 4.338 4.340 0.044 0.000 0.209 79 L C -0.131 176.749 176.870 0.017 0.000 1.084 79 L CA 1.158 56.023 54.840 0.042 0.000 0.816 79 L CB 0.435 42.514 42.059 0.033 0.000 0.967 79 L HN -0.441 7.734 8.230 0.074 0.099 0.460 80 N N -3.257 115.435 118.700 -0.014 0.000 2.497 80 N HA 0.045 4.782 4.740 -0.005 0.000 0.284 80 N C -1.157 174.308 175.510 -0.075 0.000 1.459 80 N CA -0.873 52.161 53.050 -0.026 0.000 0.899 80 N CB 0.251 38.727 38.487 -0.018 0.000 1.316 80 N HN -0.578 7.788 8.380 -0.023 0.000 0.500 81 I N 0.840 121.329 120.570 -0.135 0.000 2.396 81 I HA 0.077 4.124 4.170 -0.206 0.000 0.292 81 I C -1.242 174.797 176.117 -0.128 0.000 0.999 81 I CA -0.865 60.293 61.300 -0.236 0.000 1.310 81 I CB 1.644 39.283 38.000 -0.600 0.000 1.404 81 I HN -0.694 7.387 8.210 -0.113 0.061 0.496 82 L N 7.004 128.166 121.223 -0.102 0.000 2.483 82 L HA -0.198 4.144 4.340 0.004 0.000 0.277 82 L C 0.885 177.779 176.870 0.040 0.000 1.248 82 L CA 0.697 55.524 54.840 -0.023 0.000 0.825 82 L CB 0.333 42.370 42.059 -0.036 0.000 1.096 82 L HN 0.421 8.574 8.230 -0.129 0.000 0.512 83 H N 0.915 119.997 119.070 0.020 0.000 2.299 83 H HA -0.305 4.299 4.556 0.080 0.000 0.302 83 H C 1.509 176.866 175.328 0.048 0.000 1.078 83 H CA 3.854 59.947 56.048 0.075 0.000 1.323 83 H CB 0.419 30.283 29.762 0.171 0.000 1.381 83 H HN 0.693 9.092 8.280 0.198 0.000 0.498 84 D N -1.980 118.419 120.400 -0.001 0.000 2.178 84 D HA -0.338 4.216 4.640 -0.143 0.000 0.202 84 D C 1.958 178.216 176.300 -0.069 0.000 0.974 84 D CA 3.396 57.356 54.000 -0.067 0.000 0.841 84 D CB -1.390 39.408 40.800 -0.003 0.000 0.953 84 D HN 0.499 8.934 8.370 0.110 0.000 0.478 85 E N 0.941 121.105 120.200 -0.059 0.000 2.152 85 E HA -0.169 4.150 4.350 -0.051 0.000 0.192 85 E C 1.216 177.765 176.600 -0.086 0.000 0.983 85 E CA 2.200 58.556 56.400 -0.073 0.000 0.818 85 E CB -0.081 29.561 29.700 -0.097 0.000 0.758 85 E HN -0.260 8.055 8.360 -0.042 0.021 0.467 86 A N -0.840 121.919 122.820 -0.103 0.000 1.968 86 A HA -0.116 4.161 4.320 -0.071 0.000 0.217 86 A C 2.373 180.002 177.584 0.074 0.000 1.169 86 A CA 2.908 54.932 52.037 -0.023 0.000 0.638 86 A CB -0.448 18.558 19.000 0.010 0.000 0.812 86 A HN -0.252 7.746 8.150 -0.098 0.093 0.446 87 V N -2.408 117.478 119.914 -0.047 0.000 2.591 87 V HA -0.448 3.666 4.120 -0.010 0.000 0.249 87 V C 1.837 177.925 176.094 -0.010 0.000 1.053 87 V CA 3.825 66.094 62.300 -0.051 0.000 1.068 87 V CB -0.001 31.727 31.823 -0.157 0.000 0.689 87 V HN -0.398 7.703 8.190 -0.115 0.020 0.462 88 R N -1.213 119.280 120.500 -0.011 0.000 2.090 88 R HA -0.176 4.165 4.340 0.003 0.000 0.219 88 R C 1.664 177.983 176.300 0.031 0.000 1.100 88 R CA 2.722 58.825 56.100 0.004 0.000 0.991 88 R CB 0.172 30.468 30.300 -0.008 0.000 0.893 88 R HN -0.661 7.591 8.270 -0.030 0.000 0.443 89 L N -1.286 119.968 121.223 0.052 0.000 2.127 89 L HA -0.220 4.160 4.340 0.066 0.000 0.211 89 L C 0.950 177.897 176.870 0.128 0.000 1.089 89 L CA 2.468 57.366 54.840 0.096 0.000 0.757 89 L CB 0.114 42.251 42.059 0.129 0.000 0.899 89 L HN 0.011 8.143 8.230 0.032 0.117 0.434 90 L N -4.414 116.888 121.223 0.132 0.000 2.179 90 L HA -0.192 4.200 4.340 0.086 0.000 0.208 90 L C 0.532 177.430 176.870 0.046 0.000 1.096 90 L CA 2.162 57.056 54.840 0.090 0.000 0.779 90 L CB -0.080 42.029 42.059 0.083 0.000 0.922 90 L HN -0.889 7.394 8.230 0.130 0.024 0.443 91 K N -4.825 115.598 120.400 0.038 0.000 2.827 91 K HA 0.141 4.471 4.320 0.017 0.000 0.222 91 K C -0.548 176.064 176.600 0.020 0.000 1.114 91 K CA -1.079 55.221 56.287 0.021 0.000 1.206 91 K CB -1.580 30.928 32.500 0.013 0.000 1.035 91 K HN -0.627 7.551 8.250 0.042 0.098 0.464 92 S N -2.586 113.131 115.700 0.029 0.000 3.171 92 S HA 0.150 4.631 4.470 0.018 0.000 0.258 92 S C -0.140 174.476 174.600 0.027 0.000 1.083 92 S CA 0.305 58.520 58.200 0.026 0.000 0.801 92 S CB 2.064 65.282 63.200 0.029 0.000 0.831 92 S HN -0.558 7.676 8.310 0.038 0.098 0.462 93 S N 2.308 118.031 115.700 0.038 0.000 2.580 93 S HA -0.006 4.487 4.470 0.038 0.000 0.274 93 S C 0.358 174.979 174.600 0.034 0.000 1.329 93 S CA -0.219 58.005 58.200 0.041 0.000 1.036 93 S CB 0.748 63.981 63.200 0.055 0.000 0.919 93 S HN -0.550 7.788 8.310 0.047 0.000 0.515 94 R N 2.185 122.706 120.500 0.035 0.000 2.056 94 R HA -0.128 4.209 4.340 -0.005 0.000 0.227 94 R C 0.858 177.168 176.300 0.017 0.000 1.149 94 R CA 2.063 58.170 56.100 0.013 0.000 0.937 94 R CB 0.187 30.492 30.300 0.008 0.000 0.835 94 R HN 0.199 8.495 8.270 0.043 0.000 0.430 95 H N 0.764 119.830 119.070 -0.007 0.000 2.911 95 H HA 0.262 5.009 4.556 -0.014 -0.199 0.273 95 H C -0.469 174.846 175.328 -0.021 0.000 1.157 95 H CA -1.215 54.825 56.048 -0.013 0.000 1.402 95 H CB -0.253 29.502 29.762 -0.012 0.000 1.463 95 H HN -0.027 8.346 8.280 0.154 0.000 0.475 96 L N 7.080 128.389 121.223 0.143 0.000 2.268 96 L HA 0.195 4.554 4.340 0.030 0.000 0.289 96 L C -1.455 175.441 176.870 0.043 0.000 1.064 96 L CA -0.736 54.137 54.840 0.054 0.000 0.824 96 L CB 0.335 42.398 42.059 0.007 0.000 1.202 96 L HN -0.107 8.182 8.230 0.098 0.000 0.433 97 I N 4.809 125.370 120.570 -0.014 0.000 2.325 97 I HA 0.176 4.541 4.170 -0.014 -0.204 0.285 97 I C -0.500 175.554 176.117 -0.105 0.000 1.128 97 I CA -1.177 60.094 61.300 -0.049 0.000 1.261 97 I CB -0.777 37.176 38.000 -0.079 0.000 1.529 97 I HN 0.414 8.605 8.210 -0.031 0.000 0.557 98 L N 8.037 129.194 121.223 -0.111 0.000 2.433 98 L HA 0.021 4.213 4.340 -0.248 0.000 0.275 98 L C -0.128 176.669 176.870 -0.121 0.000 1.128 98 L CA 0.698 55.442 54.840 -0.160 0.000 0.875 98 L CB 0.045 42.023 42.059 -0.136 0.000 1.171 98 L HN 0.104 8.289 8.230 -0.075 0.000 0.463 99 T N 8.793 123.265 114.554 -0.137 0.000 3.145 99 T HA 0.445 4.974 4.350 -0.074 -0.224 0.348 99 T C -0.226 174.421 174.700 -0.087 0.000 1.299 99 T CA -0.614 61.429 62.100 -0.094 0.000 1.037 99 T CB -0.941 67.878 68.868 -0.082 0.000 1.122 99 T HN 0.309 8.438 8.240 -0.186 0.000 0.600 100 V N 0.809 120.680 119.914 -0.072 0.000 2.966 100 V HA 0.879 5.126 4.120 -0.075 -0.172 0.317 100 V C -1.721 174.347 176.094 -0.042 0.000 1.070 100 V CA -3.482 58.780 62.300 -0.062 0.000 1.008 100 V CB 2.864 34.655 31.823 -0.053 0.000 1.070 100 V HN -0.260 7.891 8.190 -0.064 0.000 0.457 101 K N -1.943 118.436 120.400 -0.035 0.000 2.221 101 K HA 0.518 4.969 4.320 -0.020 -0.143 0.243 101 K C -0.519 176.077 176.600 -0.007 0.000 0.968 101 K CA -2.441 53.833 56.287 -0.020 0.000 0.846 101 K CB 2.627 35.116 32.500 -0.018 0.000 1.141 101 K HN -0.518 7.706 8.250 -0.043 0.000 0.434 102 D N 2.232 122.631 120.400 -0.002 0.000 2.398 102 D HA -0.005 4.639 4.640 0.006 0.000 0.250 102 D C -0.306 176.003 176.300 0.015 0.000 1.287 102 D CA 1.058 55.061 54.000 0.006 0.000 0.992 102 D CB -0.978 39.824 40.800 0.004 0.000 1.071 102 D HN -0.114 8.253 8.370 -0.005 0.000 0.514 103 V N 4.587 124.516 119.914 0.025 0.000 2.221 103 V HA 0.003 4.145 4.120 0.037 0.000 0.258 103 V C -0.897 175.217 176.094 0.034 0.000 1.179 103 V CA -0.624 61.699 62.300 0.039 0.000 1.022 103 V CB -1.787 30.077 31.823 0.068 0.000 1.228 103 V HN -0.319 7.885 8.190 0.023 0.000 0.487 104 G N 5.032 113.846 108.800 0.024 0.000 2.314 104 G HA2 -0.067 3.901 3.960 0.013 0.000 0.286 104 G HA3 -0.067 3.903 3.960 0.016 0.000 0.286 104 G C -1.092 173.816 174.900 0.012 0.000 1.270 104 G CA -0.168 44.942 45.100 0.016 0.000 1.277 104 G HN -0.441 7.862 8.290 0.023 0.000 0.635 105 R N 1.525 122.033 120.500 0.013 0.000 2.610 105 R HA 0.182 4.528 4.340 0.010 0.000 0.171 105 R C -0.946 175.363 176.300 0.016 0.000 0.892 105 R CA 0.105 56.212 56.100 0.013 0.000 1.086 105 R CB 0.348 30.656 30.300 0.014 0.000 1.320 105 R HN 0.261 8.540 8.270 0.015 0.000 0.582 106 L N 0.952 122.188 121.223 0.023 0.000 2.322 106 L HA 0.378 4.739 4.340 0.035 0.000 0.279 106 L C -0.347 176.543 176.870 0.033 0.000 1.036 106 L CA -1.879 52.982 54.840 0.036 0.000 0.807 106 L CB 0.909 42.997 42.059 0.048 0.000 1.226 106 L HN -0.294 7.950 8.230 0.023 0.000 0.433 107 P HA -0.040 4.317 4.420 -0.104 0.000 0.214 107 P C -1.283 176.018 177.300 0.000 0.000 1.162 107 P CA 1.101 64.165 63.100 -0.059 0.000 0.874 107 P CB 0.557 32.197 31.700 -0.101 0.000 0.784 108 H N -4.716 114.361 119.070 0.012 0.000 3.351 108 H HA 0.205 4.770 4.556 0.014 0.000 0.334 108 H C -1.735 173.603 175.328 0.016 0.000 1.557 108 H CA -0.586 55.471 56.048 0.014 0.000 1.622 108 H CB -0.550 29.220 29.762 0.013 0.000 2.460 108 H HN -0.297 8.201 8.280 0.363 0.000 0.344 109 A N 3.340 126.215 122.820 0.093 0.000 2.483 109 A HA 0.224 4.525 4.320 -0.031 0.000 0.286 109 A C -1.873 175.721 177.584 0.018 0.000 1.207 109 A CA -0.137 51.914 52.037 0.022 0.000 0.764 109 A CB 2.139 21.162 19.000 0.038 0.000 1.341 109 A HN -0.160 8.054 8.150 0.106 0.000 0.428 110 R N -2.398 118.111 120.500 0.015 0.000 3.359 110 R HA 0.128 4.484 4.340 0.027 0.000 0.098 110 R C -0.426 175.897 176.300 0.039 0.000 0.779 110 R CA 0.760 56.876 56.100 0.027 0.000 1.967 110 R CB 1.675 31.991 30.300 0.027 0.000 1.617 110 R HN 0.835 9.112 8.270 0.013 0.000 0.469 111 T N -0.114 114.469 114.554 0.049 0.000 3.317 111 T HA 0.211 4.595 4.350 0.056 0.000 0.361 111 T C -0.636 174.097 174.700 0.056 0.000 1.499 111 T CA -0.703 61.440 62.100 0.071 0.000 1.529 111 T CB 0.597 69.550 68.868 0.141 0.000 0.997 111 T HN -0.375 7.887 8.240 0.037 0.000 0.624 112 T N 3.888 118.464 114.554 0.036 0.000 3.266 112 T HA 0.219 4.590 4.350 0.035 0.000 0.278 112 T C -0.923 173.792 174.700 0.024 0.000 1.010 112 T CA 0.116 62.234 62.100 0.030 0.000 0.909 112 T CB 0.135 69.018 68.868 0.025 0.000 1.122 112 T HN 0.278 8.536 8.240 0.029 0.000 0.536 113 V N -1.217 118.711 119.914 0.023 0.000 2.719 113 V HA 0.248 4.377 4.120 0.014 0.000 0.289 113 V C -2.025 174.071 176.094 0.004 0.000 1.167 113 V CA -0.359 61.948 62.300 0.010 0.000 0.929 113 V CB 2.204 34.026 31.823 -0.002 0.000 1.050 113 V HN -0.555 7.580 8.190 0.030 0.073 0.448 114 D N 5.258 125.667 120.400 0.014 0.000 2.229 114 D HA 0.212 4.841 4.640 -0.017 0.000 0.209 114 D C -0.459 175.857 176.300 0.027 0.000 1.295 114 D CA 0.596 54.602 54.000 0.011 0.000 0.913 114 D CB 1.817 42.638 40.800 0.035 0.000 1.581 114 D HN -0.027 8.355 8.370 0.020 0.000 0.502 115 E N 2.229 122.437 120.200 0.013 0.000 2.072 115 E HA -0.182 4.182 4.350 0.023 0.000 0.191 115 E C 0.825 177.441 176.600 0.028 0.000 0.985 115 E CA 1.894 58.305 56.400 0.019 0.000 0.801 115 E CB 0.121 29.827 29.700 0.010 0.000 0.750 115 E HN 0.203 8.563 8.360 0.000 0.000 0.452 116 T N -3.592 110.977 114.554 0.025 0.000 2.985 116 T HA -0.196 4.175 4.350 0.035 0.000 0.266 116 T C 0.189 174.935 174.700 0.077 0.000 1.076 116 T CA -0.233 61.889 62.100 0.037 0.000 1.135 116 T CB 0.550 69.430 68.868 0.021 0.000 0.890 116 T HN -0.381 7.865 8.240 0.010 0.000 0.480 117 K N -0.022 120.437 120.400 0.099 0.000 4.326 117 K HA -0.377 4.155 4.320 0.255 -0.059 0.299 117 K C -0.706 176.108 176.600 0.355 0.000 1.005 117 K CA 0.324 56.740 56.287 0.215 0.000 0.935 117 K CB -1.244 31.352 32.500 0.161 0.000 1.551 117 K HN -0.390 7.929 8.250 0.061 -0.032 0.438 118 W N -1.190 120.109 121.300 -0.002 0.000 3.091 118 W HA -0.337 4.323 4.660 -0.001 0.000 0.448 118 W C 0.160 176.678 176.519 -0.001 0.000 1.848 118 W CA 1.006 58.350 57.345 -0.001 0.000 0.462 118 W CB -1.485 27.973 29.460 -0.002 0.000 2.859 118 W HN -0.430 8.031 8.180 0.043 -0.255 0.422 119 I N -0.514 120.132 120.570 0.127 0.000 3.322 119 I HA 0.088 4.310 4.170 0.087 0.000 0.296 119 I C -0.715 175.466 176.117 0.106 0.000 1.101 119 I CA -1.418 59.934 61.300 0.087 0.000 1.166 119 I CB 0.927 38.944 38.000 0.029 0.000 1.475 119 I HN -0.227 8.003 8.210 0.035 0.000 0.665 120 A N 1.238 124.100 122.820 0.070 0.000 2.375 120 A HA 0.441 4.808 4.320 0.079 0.000 0.295 120 A C -0.832 176.777 177.584 0.041 0.000 1.066 120 A CA -0.340 51.736 52.037 0.064 0.000 0.722 120 A CB 1.079 20.113 19.000 0.057 0.000 1.206 120 A HN 0.093 8.275 8.150 0.054 0.000 0.435 121 S N 1.243 116.966 115.700 0.038 0.000 2.739 121 S HA 0.122 4.605 4.470 0.022 0.000 0.306 121 S C -0.695 173.919 174.600 0.024 0.000 1.115 121 S CA -0.450 57.766 58.200 0.026 0.000 0.985 121 S CB 1.130 64.342 63.200 0.022 0.000 1.133 121 S HN -0.090 8.249 8.310 0.047 0.000 0.541 122 S N 0.993 116.704 115.700 0.018 0.000 3.516 122 S HA -0.053 4.425 4.470 0.013 0.000 0.562 122 S C -1.546 173.063 174.600 0.015 0.000 0.655 122 S CA 0.735 58.944 58.200 0.015 0.000 1.400 122 S CB -0.260 62.949 63.200 0.016 0.000 0.946 122 S HN -0.031 8.288 8.310 0.015 0.000 0.871 123 S N 1.821 117.528 115.700 0.013 0.000 2.651 123 S HA 0.208 4.685 4.470 0.012 0.000 0.279 123 S C -0.622 173.984 174.600 0.009 0.000 1.148 123 S CA -0.637 57.570 58.200 0.011 0.000 0.837 123 S CB 2.349 65.556 63.200 0.013 0.000 1.138 123 S HN -0.126 8.191 8.310 0.011 0.000 0.478 124 G N 0.711 109.516 108.800 0.008 0.000 3.962 124 G HA2 0.017 3.980 3.960 0.006 0.000 0.147 124 G HA3 0.017 3.980 3.960 0.006 0.000 0.147 124 G C -2.638 172.266 174.900 0.006 0.000 1.294 124 G CA 0.651 45.755 45.100 0.006 0.000 1.011 124 G HN 0.113 8.407 8.290 0.008 0.000 0.432 125 P HA 0.240 4.662 4.420 0.004 0.000 0.265 125 P C -1.362 175.941 177.300 0.005 0.000 1.187 125 P CA 0.740 63.843 63.100 0.004 0.000 0.766 125 P CB 0.695 32.398 31.700 0.004 0.000 0.820 126 S N 0.154 115.857 115.700 0.004 0.000 3.022 126 S HA 0.199 4.672 4.470 0.004 0.000 0.247 126 S C -0.334 174.268 174.600 0.003 0.000 0.845 126 S CA 0.212 58.415 58.200 0.004 0.000 1.104 126 S CB 0.231 63.434 63.200 0.005 0.000 1.228 126 S HN 0.186 8.499 8.310 0.004 0.000 0.532 127 S N -0.116 115.586 115.700 0.003 0.000 2.620 127 S HA 0.315 4.787 4.470 0.002 0.000 0.234 127 S C 0.515 175.116 174.600 0.002 0.000 1.064 127 S CA 0.262 58.463 58.200 0.002 0.000 0.920 127 S CB 1.161 64.362 63.200 0.002 0.000 0.826 127 S HN 0.103 8.415 8.310 0.003 0.000 0.557 128 G N 0.000 108.801 108.800 0.002 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 128 G CA 0.000 45.101 45.100 0.001 0.000 0.502 128 G HN 0.000 8.291 8.290 0.002 0.000 0.925