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 1b8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMIEPNVI SVRLFKRKVG GLGFLVKERV SKPPVIISDL IRGGAAEQSG DATA SEQUENCE LIQAGDIILA VNDRPLVDLS YDSALEVLRG IASETHVVLI LRGPEGFTTH DATA SEQUENCE LETTFTGDGT PKTIRVTQPL GPPTKAV 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 3.970 3.960 0.017 0.000 0.244 1 G C 0.000 174.925 174.900 0.042 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 S N -0.066 115.672 115.700 0.065 0.000 2.565 2 S HA 0.154 4.704 4.470 0.132 0.000 0.274 2 S C -0.653 174.102 174.600 0.259 0.000 1.144 2 S CA 0.285 58.583 58.200 0.163 0.000 0.849 2 S CB 1.150 64.471 63.200 0.201 0.000 1.103 2 S HN -0.568 7.769 8.310 0.045 0.000 0.455 3 H N -1.021 118.036 119.070 -0.022 0.000 2.847 3 H HA -0.338 4.200 4.556 -0.030 0.000 0.336 3 H C -1.616 173.695 175.328 -0.029 0.000 1.221 3 H CA 0.670 56.702 56.048 -0.027 0.000 1.162 3 H CB -1.364 28.384 29.762 -0.024 0.000 1.566 3 H HN 0.329 8.734 8.280 0.208 0.000 0.430 4 M N -0.783 118.846 119.600 0.048 0.000 2.658 4 M HA 0.406 4.896 4.480 0.017 0.000 0.295 4 M C -0.651 175.638 176.300 -0.018 0.000 1.248 4 M CA -0.711 54.598 55.300 0.015 0.000 0.843 4 M CB 3.303 35.912 32.600 0.015 0.000 1.749 4 M HN -0.278 8.024 8.290 0.020 0.000 0.464 5 I N -0.634 119.920 120.570 -0.026 0.000 3.511 5 I HA 0.095 4.240 4.170 -0.041 0.000 0.314 5 I C -1.475 174.620 176.117 -0.036 0.000 1.231 5 I CA -0.490 60.786 61.300 -0.039 0.000 0.989 5 I CB 2.354 40.324 38.000 -0.051 0.000 1.331 5 I HN 0.043 8.238 8.210 -0.024 0.000 0.465 6 E N -1.334 118.843 120.200 -0.038 0.000 3.952 6 E HA 0.282 4.607 4.350 -0.042 0.000 0.223 6 E C -2.055 174.523 176.600 -0.037 0.000 1.295 6 E CA 0.470 56.850 56.400 -0.032 0.000 1.670 6 E CB -0.394 29.302 29.700 -0.006 0.000 1.588 6 E HN 0.105 8.439 8.360 -0.043 0.000 0.664 7 P HA -0.047 4.371 4.420 -0.004 0.000 0.273 7 P C -0.575 176.707 177.300 -0.030 0.000 1.248 7 P CA 0.591 63.679 63.100 -0.019 0.000 0.817 7 P CB 0.472 32.159 31.700 -0.023 0.000 0.995 8 N N -2.726 115.966 118.700 -0.013 0.000 2.951 8 N HA 0.041 4.765 4.740 -0.026 0.000 0.319 8 N C -1.927 173.585 175.510 0.003 0.000 0.803 8 N CA 0.721 53.765 53.050 -0.010 0.000 1.448 8 N CB 2.463 40.953 38.487 0.004 0.000 1.136 8 N HN 0.160 8.539 8.380 -0.002 0.000 1.433 9 V N -0.315 119.612 119.914 0.022 0.000 2.719 9 V HA 0.282 4.502 4.120 0.006 -0.097 0.289 9 V C -2.433 173.676 176.094 0.025 0.000 1.167 9 V CA -0.495 61.816 62.300 0.019 0.000 0.929 9 V CB 0.538 32.376 31.823 0.025 0.000 1.050 9 V HN -0.165 8.047 8.190 0.036 0.000 0.448 10 I N 5.854 126.430 120.570 0.009 0.000 3.383 10 I HA 0.236 4.413 4.170 0.012 0.000 0.322 10 I C -2.007 174.102 176.117 -0.013 0.000 1.296 10 I CA -1.745 59.556 61.300 0.002 0.000 0.933 10 I CB 3.978 41.977 38.000 -0.002 0.000 1.286 10 I HN 0.125 8.336 8.210 0.002 0.000 0.464 11 S N 1.384 117.064 115.700 -0.034 0.000 2.669 11 S HA 0.570 5.145 4.470 -0.019 -0.117 0.270 11 S C -0.929 173.648 174.600 -0.039 0.000 1.225 11 S CA 0.154 58.332 58.200 -0.037 0.000 0.991 11 S CB 0.837 64.005 63.200 -0.053 0.000 0.987 11 S HN 0.110 8.390 8.310 -0.050 0.000 0.552 12 V N -1.696 118.204 119.914 -0.024 0.000 3.242 12 V HA 0.242 4.351 4.120 -0.018 0.000 0.298 12 V C -1.999 174.089 176.094 -0.009 0.000 1.352 12 V CA -1.403 60.893 62.300 -0.007 0.000 1.052 12 V CB 3.545 35.385 31.823 0.028 0.000 1.101 12 V HN 0.540 8.718 8.190 -0.020 0.000 0.446 13 R N 1.965 122.466 120.500 0.000 0.000 2.548 13 R HA 0.636 5.115 4.340 -0.026 -0.154 0.280 13 R C -2.145 174.178 176.300 0.039 0.000 1.061 13 R CA -0.388 55.696 56.100 -0.027 0.000 0.915 13 R CB 2.717 32.946 30.300 -0.119 0.000 1.210 13 R HN 0.258 8.540 8.270 0.019 0.000 0.442 14 L N 3.179 124.448 121.223 0.076 0.000 2.301 14 L HA 0.351 4.810 4.340 0.198 0.000 0.249 14 L C -2.500 174.546 176.870 0.293 0.000 1.069 14 L CA -1.630 53.311 54.840 0.169 0.000 0.865 14 L CB 5.137 47.265 42.059 0.114 0.000 1.467 14 L HN 0.874 9.002 8.230 0.039 0.125 0.419 15 F N -1.679 118.354 119.950 0.139 0.000 2.561 15 F HA 0.242 4.871 4.527 0.169 0.000 0.321 15 F C -0.656 175.140 175.800 -0.005 0.000 1.065 15 F CA -1.438 56.620 58.000 0.097 0.000 0.934 15 F CB 3.714 42.719 39.000 0.009 0.000 1.215 15 F HN 0.194 8.676 8.300 0.304 0.000 0.471 16 K N 4.181 124.677 120.400 0.159 0.000 2.665 16 K HA -0.005 4.343 4.320 0.047 0.000 0.214 16 K C 0.075 176.820 176.600 0.242 0.000 1.032 16 K CA -0.833 55.528 56.287 0.123 0.000 1.198 16 K CB -0.331 32.160 32.500 -0.014 0.000 0.941 16 K HN 0.054 8.123 8.250 -0.301 0.000 0.491 17 R N -3.275 117.438 120.500 0.355 0.000 3.591 17 R HA -0.353 3.980 4.340 -0.013 0.000 0.268 17 R C -0.783 175.574 176.300 0.094 0.000 1.102 17 R CA 1.058 57.224 56.100 0.112 0.000 0.732 17 R CB -1.637 28.684 30.300 0.034 0.000 1.117 17 R HN 0.230 8.681 8.270 0.505 0.122 0.472 18 K N -8.340 112.217 120.400 0.262 0.000 2.905 18 K HA -0.276 4.284 4.320 0.278 -0.073 0.256 18 K C -1.039 175.609 176.600 0.080 0.000 1.008 18 K CA 1.515 57.916 56.287 0.190 0.000 0.752 18 K CB -2.493 30.059 32.500 0.085 0.000 1.216 18 K HN 0.337 8.902 8.250 0.591 0.040 0.479 19 V N -8.656 111.296 119.914 0.064 0.000 4.919 19 V HA 0.208 4.340 4.120 0.022 0.000 0.809 19 V C -0.469 175.634 176.094 0.014 0.000 2.328 19 V CA -1.030 61.286 62.300 0.026 0.000 3.696 19 V CB -0.561 31.269 31.823 0.011 0.000 0.914 19 V HN -0.082 7.987 8.190 0.090 0.174 0.648 20 G N 1.672 110.484 108.800 0.019 0.000 2.352 20 G HA2 -0.308 3.655 3.960 -0.009 0.000 0.283 20 G HA3 -0.308 3.641 3.960 -0.017 0.000 0.283 20 G C -0.818 174.069 174.900 -0.021 0.000 0.946 20 G CA 1.118 46.213 45.100 -0.007 0.000 1.317 20 G HN -0.086 8.228 8.290 0.040 0.000 0.478 21 G N -0.299 108.491 108.800 -0.016 0.000 4.831 21 G HA2 0.222 4.147 3.960 -0.059 0.000 0.231 21 G HA3 0.222 4.169 3.960 -0.022 0.000 0.231 21 G C -0.016 174.847 174.900 -0.062 0.000 1.006 21 G CA -0.858 44.218 45.100 -0.040 0.000 0.792 21 G HN -0.578 7.572 8.290 0.016 0.149 0.546 22 L N -0.680 120.467 121.223 -0.127 0.000 2.230 22 L HA -0.303 4.254 4.340 -0.048 -0.245 0.217 22 L C 1.223 177.987 176.870 -0.176 0.000 1.090 22 L CA 2.046 56.775 54.840 -0.185 0.000 0.771 22 L CB -0.613 41.193 42.059 -0.423 0.000 0.892 22 L HN -0.114 8.034 8.230 -0.137 0.000 0.438 23 G N -7.543 101.159 108.800 -0.164 0.000 2.205 23 G HA2 -0.280 3.745 3.960 0.005 0.000 0.180 23 G HA3 -0.280 3.703 3.960 0.038 0.000 0.180 23 G C -1.659 173.291 174.900 0.083 0.000 1.004 23 G CA -0.053 45.035 45.100 -0.019 0.000 0.670 23 G HN -0.123 8.008 8.290 -0.182 0.049 0.496 24 F N -4.235 115.736 119.950 0.035 0.000 2.628 24 F HA 0.825 5.678 4.527 0.024 -0.311 0.309 24 F C -2.471 173.350 175.800 0.035 0.000 1.108 24 F CA -2.287 55.731 58.000 0.029 0.000 0.971 24 F CB 2.241 41.256 39.000 0.024 0.000 1.279 24 F HN -0.855 7.161 8.300 -0.473 0.000 0.441 25 L N 0.122 121.542 121.223 0.329 0.000 2.479 25 L HA 0.431 4.875 4.340 0.172 0.000 0.249 25 L C -0.691 176.381 176.870 0.336 0.000 1.178 25 L CA -0.510 54.476 54.840 0.243 0.000 0.811 25 L CB 0.469 42.617 42.059 0.149 0.000 1.187 25 L HN 0.737 9.023 8.230 0.284 0.114 0.480 26 V N -5.891 114.178 119.914 0.258 0.000 3.147 26 V HA 0.710 5.074 4.120 0.160 -0.148 0.306 26 V C -1.807 174.395 176.094 0.180 0.000 1.209 26 V CA -2.842 59.592 62.300 0.223 0.000 1.023 26 V CB 4.148 36.142 31.823 0.285 0.000 1.059 26 V HN 0.075 8.401 8.190 0.226 0.000 0.435 27 K N -1.453 118.956 120.400 0.015 0.000 2.656 27 K HA 0.411 4.708 4.320 -0.038 0.000 0.241 27 K C -1.297 175.067 176.600 -0.393 0.000 0.967 27 K CA -1.345 54.870 56.287 -0.119 0.000 0.946 27 K CB 1.853 34.326 32.500 -0.044 0.000 1.164 27 K HN 0.798 8.925 8.250 -0.012 0.116 0.459 28 E N 5.363 124.931 120.200 -1.052 0.000 2.109 28 E HA 0.040 4.098 4.350 -0.486 0.000 0.278 28 E C -0.856 175.394 176.600 -0.583 0.000 0.954 28 E CA -1.211 54.638 56.400 -0.918 0.000 0.779 28 E CB 1.281 30.248 29.700 -1.222 0.000 1.093 28 E HN 0.269 7.498 8.360 -1.885 0.000 0.401 29 R N 6.286 126.623 120.500 -0.271 0.000 2.446 29 R HA -0.145 4.130 4.340 -0.108 0.000 0.325 29 R C 1.606 177.860 176.300 -0.077 0.000 0.997 29 R CA 0.304 56.325 56.100 -0.132 0.000 1.010 29 R CB -0.465 29.784 30.300 -0.084 0.000 0.946 29 R HN 0.039 8.169 8.270 -0.234 0.000 0.422 30 V N 4.540 124.446 119.914 -0.013 0.000 2.794 30 V HA -0.342 3.822 4.120 0.074 0.000 0.260 30 V C 0.411 176.517 176.094 0.020 0.000 1.103 30 V CA 2.703 65.028 62.300 0.041 0.000 1.125 30 V CB 0.085 31.950 31.823 0.069 0.000 0.702 30 V HN 0.467 8.655 8.190 -0.003 0.000 0.494 31 S N -2.572 113.128 115.700 -0.000 0.000 2.902 31 S HA 0.170 4.643 4.470 0.005 0.000 0.250 31 S C -1.206 173.387 174.600 -0.011 0.000 1.046 31 S CA -0.198 58.002 58.200 -0.001 0.000 1.069 31 S CB -0.215 62.986 63.200 0.003 0.000 0.967 31 S HN -0.137 8.108 8.310 -0.011 0.059 0.530 32 K N 0.220 120.606 120.400 -0.023 0.000 2.569 32 K HA 0.289 4.597 4.320 -0.020 0.000 0.259 32 K C -2.530 174.045 176.600 -0.040 0.000 0.932 32 K CA -1.999 54.271 56.287 -0.029 0.000 0.833 32 K CB 1.682 34.162 32.500 -0.032 0.000 1.340 32 K HN -0.449 7.695 8.250 -0.028 0.090 0.429 33 P HA 0.047 4.567 4.420 -0.032 -0.118 0.215 33 P C -2.123 175.146 177.300 -0.051 0.000 1.157 33 P CA 1.019 64.098 63.100 -0.034 0.000 0.868 33 P CB -0.766 30.921 31.700 -0.022 0.000 0.788 34 P HA -0.175 4.214 4.420 -0.052 0.000 0.235 34 P C -1.378 175.870 177.300 -0.087 0.000 1.080 34 P CA 0.556 63.620 63.100 -0.059 0.000 1.096 34 P CB -0.859 30.810 31.700 -0.052 0.000 1.085 35 V N 4.167 124.027 119.914 -0.090 0.000 2.732 35 V HA 0.499 4.691 4.120 -0.168 -0.173 0.310 35 V C -1.091 174.947 176.094 -0.092 0.000 1.053 35 V CA -1.941 60.286 62.300 -0.122 0.000 0.957 35 V CB 3.124 34.877 31.823 -0.118 0.000 1.018 35 V HN -0.535 7.613 8.190 -0.069 0.000 0.452 36 I N 4.484 124.998 120.570 -0.094 0.000 3.298 36 I HA 0.275 4.531 4.170 -0.094 -0.142 0.315 36 I C -1.856 174.222 176.117 -0.065 0.000 1.293 36 I CA -2.295 58.954 61.300 -0.085 0.000 0.926 36 I CB 4.999 42.947 38.000 -0.087 0.000 1.321 36 I HN -0.012 8.129 8.210 -0.116 0.000 0.487 37 I N 1.004 121.502 120.570 -0.119 0.000 2.499 37 I HA 0.327 4.697 4.170 0.010 -0.193 0.296 37 I C -0.085 176.004 176.117 -0.046 0.000 0.992 37 I CA -0.260 60.974 61.300 -0.109 0.000 1.297 37 I CB 1.234 39.015 38.000 -0.365 0.000 1.410 37 I HN 0.407 8.523 8.210 -0.157 0.000 0.507 38 S N 3.204 118.920 115.700 0.026 0.000 2.599 38 S HA 0.062 4.528 4.470 -0.006 0.000 0.236 38 S C -0.794 173.823 174.600 0.029 0.000 1.077 38 S CA 0.382 58.596 58.200 0.023 0.000 0.906 38 S CB 2.049 65.276 63.200 0.045 0.000 0.804 38 S HN 0.223 8.470 8.310 0.092 0.118 0.497 39 D N -0.267 120.174 120.400 0.069 0.000 2.787 39 D HA 0.140 4.803 4.640 0.038 0.000 0.215 39 D C -1.942 174.433 176.300 0.124 0.000 1.246 39 D CA 0.320 54.360 54.000 0.068 0.000 0.798 39 D CB 3.299 44.131 40.800 0.053 0.000 1.649 39 D HN -0.788 7.651 8.370 0.115 0.000 0.507 40 L N 4.898 126.185 121.223 0.108 0.000 2.400 40 L HA -0.037 4.576 4.340 0.255 -0.119 0.262 40 L C -0.152 176.782 176.870 0.106 0.000 1.309 40 L CA 0.494 55.424 54.840 0.150 0.000 1.186 40 L CB -1.400 40.726 42.059 0.112 0.000 1.375 40 L HN 0.546 8.816 8.230 0.066 0.000 0.433 41 I N 2.801 123.434 120.570 0.105 0.000 2.130 41 I HA -0.492 3.710 4.170 0.054 0.000 0.241 41 I C 1.402 177.544 176.117 0.043 0.000 1.023 41 I CA 2.863 64.198 61.300 0.060 0.000 1.293 41 I CB 0.446 38.470 38.000 0.040 0.000 1.001 41 I HN 0.074 8.335 8.210 0.144 0.036 0.407 42 R N -0.542 119.983 120.500 0.041 0.000 2.038 42 R HA -0.036 4.317 4.340 0.022 0.000 0.214 42 R C 0.288 176.611 176.300 0.038 0.000 1.249 42 R CA 0.679 56.796 56.100 0.029 0.000 1.025 42 R CB 0.833 31.142 30.300 0.015 0.000 0.911 42 R HN -0.526 7.660 8.270 0.047 0.111 0.456 43 G N -3.277 105.555 108.800 0.053 0.000 2.151 43 G HA2 -0.182 3.985 3.960 0.076 0.000 0.156 43 G HA3 -0.182 3.795 3.960 0.050 0.012 0.156 43 G C -1.160 173.769 174.900 0.049 0.000 1.017 43 G CA 0.028 45.163 45.100 0.058 0.000 0.686 43 G HN 0.149 8.474 8.290 0.059 0.000 0.503 44 G N -2.602 106.223 108.800 0.042 0.000 2.649 44 G HA2 0.188 4.165 3.960 0.028 0.000 0.199 44 G HA3 0.188 4.153 3.960 0.007 0.000 0.199 44 G C -0.715 174.206 174.900 0.035 0.000 1.085 44 G CA -0.285 44.831 45.100 0.027 0.000 0.804 44 G HN -0.158 8.158 8.290 0.044 0.000 0.671 45 A N 1.611 124.461 122.820 0.050 0.000 2.070 45 A HA 0.249 4.607 4.320 0.063 0.000 0.221 45 A C 1.162 178.817 177.584 0.119 0.000 1.603 45 A CA 0.762 52.843 52.037 0.074 0.000 0.639 45 A CB 0.284 19.326 19.000 0.071 0.000 1.235 45 A HN -0.628 7.552 8.150 0.049 0.000 0.518 46 A N -1.115 121.801 122.820 0.159 0.000 1.855 46 A HA -0.388 4.059 4.320 0.212 0.000 0.215 46 A C 1.431 179.126 177.584 0.185 0.000 1.191 46 A CA 3.309 55.490 52.037 0.240 0.000 0.613 46 A CB -0.768 18.537 19.000 0.508 0.000 0.829 46 A HN -0.189 8.040 8.150 0.132 0.000 0.442 47 E N -0.866 119.439 120.200 0.175 0.000 2.086 47 E HA -0.503 3.914 4.350 0.112 0.000 0.200 47 E C 1.737 178.405 176.600 0.114 0.000 1.012 47 E CA 3.153 59.629 56.400 0.126 0.000 0.812 47 E CB -0.500 29.265 29.700 0.108 0.000 0.743 47 E HN 0.260 8.740 8.360 0.201 0.000 0.453 48 Q N -3.916 115.944 119.800 0.099 0.000 2.181 48 Q HA -0.286 4.101 4.340 0.079 0.000 0.205 48 Q C 1.529 177.583 176.000 0.090 0.000 0.980 48 Q CA 2.286 58.139 55.803 0.082 0.000 0.862 48 Q CB -0.586 28.187 28.738 0.060 0.000 0.905 48 Q HN 0.052 8.379 8.270 0.097 0.001 0.429 49 S N -2.000 113.761 115.700 0.103 0.000 2.359 49 S HA -0.359 4.163 4.470 0.086 0.000 0.224 49 S C 0.966 175.631 174.600 0.109 0.000 1.035 49 S CA 2.590 60.849 58.200 0.099 0.000 1.018 49 S CB 0.066 63.330 63.200 0.107 0.000 0.876 49 S HN -0.211 8.024 8.310 0.113 0.143 0.448 50 G N -2.310 106.571 108.800 0.134 0.000 2.259 50 G HA2 -0.264 3.859 3.960 0.271 0.000 0.217 50 G HA3 -0.264 3.825 3.960 0.214 0.000 0.217 50 G C 0.236 175.232 174.900 0.159 0.000 1.001 50 G CA 0.787 46.010 45.100 0.205 0.000 0.627 50 G HN -0.239 8.047 8.290 0.125 0.079 0.501 51 L N -3.030 118.246 121.223 0.089 0.000 2.640 51 L HA 0.294 4.652 4.340 0.030 0.000 0.230 51 L C -1.044 175.813 176.870 -0.020 0.000 1.123 51 L CA 0.421 55.282 54.840 0.034 0.000 0.900 51 L CB 0.761 42.841 42.059 0.034 0.000 1.146 51 L HN -0.143 8.074 8.230 0.090 0.067 0.484 52 I N -0.526 120.040 120.570 -0.007 0.000 2.392 52 I HA 0.137 4.221 4.170 -0.144 0.000 0.295 52 I C -1.201 174.852 176.117 -0.106 0.000 0.985 52 I CA -0.498 60.756 61.300 -0.077 0.000 1.221 52 I CB 1.669 39.679 38.000 0.017 0.000 1.366 52 I HN -0.780 7.404 8.210 0.042 0.051 0.467 53 Q N 3.961 123.643 119.800 -0.197 0.000 2.482 53 Q HA 0.145 4.421 4.340 -0.107 0.000 0.286 53 Q C -1.713 174.167 176.000 -0.201 0.000 1.007 53 Q CA -1.325 54.379 55.803 -0.164 0.000 0.801 53 Q CB 4.656 33.294 28.738 -0.168 0.000 1.455 53 Q HN 0.035 8.140 8.270 -0.274 0.000 0.398 54 A N 0.916 123.659 122.820 -0.129 0.000 2.454 54 A HA -0.060 4.179 4.320 -0.136 0.000 0.260 54 A C 0.686 178.202 177.584 -0.114 0.000 1.106 54 A CA 1.005 52.977 52.037 -0.108 0.000 0.780 54 A CB -0.828 18.145 19.000 -0.045 0.000 1.044 54 A HN 0.416 8.510 8.150 -0.092 0.000 0.498 55 G N 4.636 113.363 108.800 -0.121 0.000 2.155 55 G HA2 -0.415 3.541 3.960 -0.099 0.000 0.257 55 G HA3 -0.415 3.493 3.960 -0.088 0.000 0.257 55 G C -0.563 174.263 174.900 -0.123 0.000 0.983 55 G CA 0.663 45.700 45.100 -0.106 0.000 0.676 55 G HN 0.101 8.176 8.290 -0.135 0.134 0.528 56 D N 1.325 121.632 120.400 -0.155 0.000 2.435 56 D HA 0.203 4.764 4.640 -0.132 0.000 0.257 56 D C -0.188 176.026 176.300 -0.144 0.000 1.290 56 D CA 1.460 55.370 54.000 -0.151 0.000 0.994 56 D CB 1.097 41.795 40.800 -0.169 0.000 1.014 56 D HN -0.482 7.724 8.370 -0.185 0.053 0.378 57 I N -1.010 119.457 120.570 -0.172 0.000 2.571 57 I HA 0.226 4.325 4.170 -0.119 0.000 0.286 57 I C -2.151 173.862 176.117 -0.174 0.000 1.134 57 I CA -0.859 60.356 61.300 -0.142 0.000 1.052 57 I CB 1.563 39.502 38.000 -0.102 0.000 1.237 57 I HN -0.081 8.001 8.210 -0.214 0.000 0.435 58 I N 6.408 126.894 120.570 -0.141 0.000 2.675 58 I HA 0.246 4.373 4.170 -0.072 0.000 0.284 58 I C -2.632 173.461 176.117 -0.040 0.000 1.285 58 I CA -0.347 60.889 61.300 -0.106 0.000 1.079 58 I CB 2.331 40.208 38.000 -0.206 0.000 1.318 58 I HN 0.198 8.339 8.210 -0.116 0.000 0.439 59 L N 8.696 129.914 121.223 -0.008 0.000 2.777 59 L HA 0.374 4.706 4.340 -0.015 0.000 0.172 59 L C -1.953 174.932 176.870 0.026 0.000 1.179 59 L CA -0.001 54.838 54.840 -0.001 0.000 0.859 59 L CB 2.974 45.029 42.059 -0.008 0.000 1.269 59 L HN -0.086 8.145 8.230 0.001 0.000 0.511 60 A N -4.419 118.421 122.820 0.034 0.000 2.281 60 A HA 0.367 4.715 4.320 0.046 0.000 0.329 60 A C -1.873 175.750 177.584 0.065 0.000 1.122 60 A CA -1.583 50.480 52.037 0.044 0.000 0.850 60 A CB 2.538 21.555 19.000 0.028 0.000 1.207 60 A HN -0.543 7.622 8.150 0.025 0.000 0.495 61 V N -0.541 119.411 119.914 0.062 0.000 3.108 61 V HA 0.379 4.720 4.120 0.061 -0.184 0.287 61 V C -1.580 174.536 176.094 0.037 0.000 1.436 61 V CA -0.728 61.611 62.300 0.064 0.000 1.001 61 V CB 4.611 36.494 31.823 0.100 0.000 1.141 61 V HN -0.554 7.668 8.190 0.053 0.000 0.443 62 N N 7.185 125.897 118.700 0.019 0.000 2.701 62 N HA -0.453 4.282 4.740 -0.008 0.000 0.250 62 N C -0.862 174.651 175.510 0.005 0.000 1.046 62 N CA 1.252 54.303 53.050 0.002 0.000 0.733 62 N CB -2.121 36.362 38.487 -0.006 0.000 0.973 62 N HN 1.172 9.475 8.380 0.020 0.090 0.541 63 D N -5.790 114.616 120.400 0.009 0.000 2.911 63 D HA -0.357 4.288 4.640 0.009 0.000 0.227 63 D C -0.763 175.546 176.300 0.015 0.000 1.164 63 D CA 1.598 55.603 54.000 0.008 0.000 0.782 63 D CB -0.147 40.654 40.800 0.001 0.000 1.094 63 D HN 0.264 8.625 8.370 0.010 0.015 0.425 64 R N -1.953 118.561 120.500 0.024 0.000 2.312 64 R HA 0.405 4.761 4.340 0.026 0.000 0.310 64 R C -2.296 174.029 176.300 0.041 0.000 1.064 64 R CA -3.665 52.454 56.100 0.032 0.000 0.983 64 R CB 0.193 30.516 30.300 0.038 0.000 1.139 64 R HN 0.048 8.167 8.270 0.027 0.167 0.536 65 P HA -0.084 4.352 4.420 0.028 0.000 0.257 65 P C -0.736 176.587 177.300 0.039 0.000 1.359 65 P CA 0.038 63.156 63.100 0.030 0.000 1.239 65 P CB -0.910 30.803 31.700 0.022 0.000 1.549 66 L N 5.666 126.919 121.223 0.050 0.000 2.544 66 L HA -0.176 4.310 4.340 0.091 -0.091 0.240 66 L C -0.797 176.079 176.870 0.009 0.000 1.421 66 L CA 0.390 55.267 54.840 0.061 0.000 1.206 66 L CB -1.764 40.348 42.059 0.089 0.000 1.463 66 L HN 0.135 8.384 8.230 0.050 0.011 0.437 67 V N -5.271 114.648 119.914 0.008 0.000 3.629 67 V HA 0.426 4.683 4.120 -0.041 -0.162 0.194 67 V C 0.596 176.685 176.094 -0.008 0.000 1.343 67 V CA 0.191 62.482 62.300 -0.015 0.000 1.292 67 V CB 1.504 33.320 31.823 -0.011 0.000 1.287 67 V HN -0.026 8.110 8.190 0.025 0.069 0.554 68 D N 0.717 121.121 120.400 0.007 0.000 2.559 68 D HA 0.166 4.810 4.640 0.005 0.000 0.234 68 D C -0.759 175.554 176.300 0.022 0.000 1.226 68 D CA 0.336 54.342 54.000 0.010 0.000 0.830 68 D CB -0.232 40.572 40.800 0.007 0.000 1.028 68 D HN -0.097 8.280 8.370 0.010 0.000 0.492 69 L N -4.174 117.070 121.223 0.036 0.000 2.260 69 L HA 0.600 4.961 4.340 0.035 0.000 0.265 69 L C -1.151 175.762 176.870 0.070 0.000 1.015 69 L CA -2.339 52.529 54.840 0.046 0.000 0.826 69 L CB 2.672 44.759 42.059 0.047 0.000 1.373 69 L HN -0.769 7.410 8.230 0.038 0.074 0.450 70 S N 0.217 115.957 115.700 0.066 0.000 2.519 70 S HA -0.031 4.490 4.470 0.085 0.000 0.320 70 S C 0.035 174.710 174.600 0.126 0.000 1.179 70 S CA 0.779 59.026 58.200 0.078 0.000 1.173 70 S CB -0.578 62.648 63.200 0.043 0.000 1.224 70 S HN 0.092 8.431 8.310 0.049 0.000 0.542 71 Y N 10.724 131.028 120.300 0.008 0.000 2.030 71 Y HA -0.502 4.201 4.550 0.012 -0.145 0.272 71 Y C 0.742 176.648 175.900 0.009 0.000 1.185 71 Y CA 3.046 61.152 58.100 0.010 0.000 1.120 71 Y CB -0.508 37.959 38.460 0.012 0.000 0.955 71 Y HN 0.019 8.443 8.280 0.239 0.000 0.495 72 D N -5.147 115.175 120.400 -0.130 0.000 2.182 72 D HA -0.320 4.067 4.640 -0.422 0.000 0.201 72 D C 2.620 178.847 176.300 -0.121 0.000 0.986 72 D CA 3.636 57.500 54.000 -0.227 0.000 0.847 72 D CB -1.170 39.554 40.800 -0.125 0.000 0.942 72 D HN 0.415 8.797 8.370 0.020 0.000 0.467 73 S N -0.084 115.592 115.700 -0.041 0.000 2.377 73 S HA -0.239 4.212 4.470 -0.031 0.000 0.223 73 S C 1.702 176.295 174.600 -0.011 0.000 1.030 73 S CA 2.401 60.590 58.200 -0.019 0.000 0.970 73 S CB -0.201 63.002 63.200 0.005 0.000 0.830 73 S HN -0.246 7.911 8.310 -0.006 0.150 0.473 74 A N 2.266 125.099 122.820 0.021 0.000 1.933 74 A HA -0.239 4.102 4.320 0.034 0.000 0.218 74 A C 2.077 179.668 177.584 0.013 0.000 1.175 74 A CA 3.161 55.225 52.037 0.044 0.000 0.628 74 A CB -0.819 18.251 19.000 0.116 0.000 0.814 74 A HN 0.422 8.420 8.150 0.045 0.179 0.444 75 L N -3.618 117.576 121.223 -0.047 0.000 2.141 75 L HA -0.398 3.919 4.340 -0.039 0.000 0.209 75 L C 2.566 179.393 176.870 -0.072 0.000 1.094 75 L CA 2.842 57.627 54.840 -0.092 0.000 0.763 75 L CB -0.480 41.426 42.059 -0.256 0.000 0.908 75 L HN 0.344 8.513 8.230 -0.083 0.011 0.437 76 E N 0.009 120.169 120.200 -0.066 0.000 2.107 76 E HA -0.284 4.034 4.350 -0.054 0.000 0.191 76 E C 2.369 178.950 176.600 -0.032 0.000 0.982 76 E CA 3.288 59.659 56.400 -0.049 0.000 0.809 76 E CB -0.046 29.628 29.700 -0.044 0.000 0.756 76 E HN -0.600 7.571 8.360 -0.070 0.147 0.459 77 V N -1.357 118.544 119.914 -0.022 0.000 2.332 77 V HA -0.391 3.720 4.120 -0.015 0.000 0.248 77 V C 1.879 177.963 176.094 -0.017 0.000 1.055 77 V CA 4.110 66.401 62.300 -0.014 0.000 1.038 77 V CB -0.471 31.350 31.823 -0.003 0.000 0.651 77 V HN 0.159 8.258 8.190 -0.020 0.079 0.450 78 L N -6.116 115.097 121.223 -0.017 0.000 2.313 78 L HA 0.039 4.365 4.340 -0.023 0.000 0.214 78 L C 1.776 178.627 176.870 -0.031 0.000 1.119 78 L CA 2.250 57.077 54.840 -0.022 0.000 0.809 78 L CB -0.741 41.310 42.059 -0.013 0.000 0.933 78 L HN -0.535 7.687 8.230 -0.014 0.000 0.449 79 R N -0.527 119.952 120.500 -0.034 0.000 2.066 79 R HA -0.269 4.049 4.340 -0.037 0.000 0.232 79 R C 1.796 178.078 176.300 -0.030 0.000 1.131 79 R CA 2.643 58.721 56.100 -0.036 0.000 0.955 79 R CB -0.145 30.130 30.300 -0.042 0.000 0.851 79 R HN -0.122 7.894 8.270 -0.035 0.233 0.432 80 G N -2.544 106.240 108.800 -0.028 0.000 2.499 80 G HA2 -0.202 3.745 3.960 -0.022 0.000 0.221 80 G HA3 -0.202 3.745 3.960 -0.022 0.000 0.221 80 G C 0.086 174.971 174.900 -0.026 0.000 1.109 80 G CA 0.242 45.327 45.100 -0.024 0.000 0.749 80 G HN -0.326 7.947 8.290 -0.028 0.000 0.568 81 I N 1.740 122.291 120.570 -0.031 0.000 2.872 81 I HA -0.338 3.808 4.170 -0.040 0.000 0.287 81 I C -0.155 175.940 176.117 -0.036 0.000 1.197 81 I CA 0.349 61.625 61.300 -0.040 0.000 1.390 81 I CB -0.209 37.760 38.000 -0.052 0.000 1.400 81 I HN -0.982 7.047 8.210 -0.031 0.162 0.544 82 A N 8.808 131.608 122.820 -0.034 0.000 2.245 82 A HA -0.106 4.206 4.320 -0.015 0.000 0.279 82 A C -0.486 177.087 177.584 -0.018 0.000 1.290 82 A CA 0.288 52.312 52.037 -0.022 0.000 0.819 82 A CB 0.434 19.423 19.000 -0.019 0.000 1.173 82 A HN 0.031 8.160 8.150 -0.036 0.000 0.508 83 S N -0.866 114.839 115.700 0.008 0.000 2.690 83 S HA -0.062 4.450 4.470 0.071 0.000 0.285 83 S C -0.573 174.069 174.600 0.071 0.000 1.135 83 S CA -0.322 57.911 58.200 0.055 0.000 1.020 83 S CB 1.029 64.267 63.200 0.062 0.000 1.159 83 S HN -0.330 7.985 8.310 0.007 0.000 0.534 84 E N -0.849 119.480 120.200 0.214 0.000 2.494 84 E HA -0.301 4.371 4.350 0.537 0.000 0.249 84 E C -1.673 174.975 176.600 0.079 0.000 1.184 84 E CA 1.507 58.080 56.400 0.288 0.000 0.727 84 E CB -0.719 29.057 29.700 0.127 0.000 1.281 84 E HN 0.211 8.730 8.360 0.265 0.000 0.405 85 T N -3.550 110.800 114.554 -0.339 0.000 2.924 85 T HA 0.176 4.273 4.350 -0.422 0.000 0.291 85 T C -1.435 172.394 174.700 -1.452 0.000 1.045 85 T CA -1.791 59.930 62.100 -0.632 0.000 1.015 85 T CB 2.120 70.807 68.868 -0.302 0.000 1.103 85 T HN -0.536 7.550 8.240 -0.198 0.036 0.496 86 H N 3.010 121.588 119.070 -0.821 0.000 2.585 86 H HA 0.185 4.153 4.556 -0.981 0.000 0.338 86 H C -1.275 173.849 175.328 -0.340 0.000 1.295 86 H CA -0.531 55.133 56.048 -0.641 0.000 1.356 86 H CB 2.412 32.007 29.762 -0.279 0.000 1.736 86 H HN 0.133 8.190 8.280 -0.371 0.000 0.629 87 V N -1.118 118.796 119.914 0.000 0.000 3.120 87 V HA 0.222 4.315 4.120 -0.046 0.000 0.303 87 V C -2.538 173.539 176.094 -0.028 0.000 1.238 87 V CA -1.781 60.500 62.300 -0.031 0.000 1.008 87 V CB 4.293 36.097 31.823 -0.031 0.000 1.064 87 V HN 0.743 8.989 8.190 0.094 0.000 0.434 88 V N 5.283 125.183 119.914 -0.023 0.000 2.881 88 V HA 0.512 4.734 4.120 -0.032 -0.121 0.316 88 V C -1.204 174.897 176.094 0.012 0.000 1.070 88 V CA -1.561 60.728 62.300 -0.019 0.000 0.976 88 V CB 1.746 33.553 31.823 -0.027 0.000 1.038 88 V HN 0.206 8.383 8.190 -0.021 0.000 0.446 89 L N -0.923 120.311 121.223 0.019 0.000 2.600 89 L HA 0.769 5.211 4.340 0.044 -0.075 0.257 89 L C -1.832 175.053 176.870 0.025 0.000 1.048 89 L CA -1.384 53.481 54.840 0.043 0.000 0.869 89 L CB 3.577 45.691 42.059 0.092 0.000 1.482 89 L HN 0.787 8.924 8.230 0.004 0.095 0.408 90 I N -2.490 118.097 120.570 0.028 0.000 2.534 90 I HA 0.550 4.899 4.170 0.004 -0.176 0.288 90 I C -0.612 175.508 176.117 0.006 0.000 1.077 90 I CA -2.056 59.251 61.300 0.012 0.000 1.051 90 I CB 2.819 40.825 38.000 0.010 0.000 1.234 90 I HN -0.085 8.053 8.210 0.041 0.096 0.425 91 L N 5.560 126.780 121.223 -0.004 0.000 2.350 91 L HA 0.187 4.513 4.340 -0.024 0.000 0.275 91 L C -0.712 176.150 176.870 -0.012 0.000 1.099 91 L CA -0.330 54.500 54.840 -0.016 0.000 0.808 91 L CB 0.621 42.667 42.059 -0.022 0.000 1.149 91 L HN 0.632 8.753 8.230 -0.005 0.106 0.442 92 R N 0.998 121.486 120.500 -0.020 0.000 2.787 92 R HA 0.267 4.604 4.340 -0.005 0.000 0.271 92 R C -1.121 175.168 176.300 -0.018 0.000 0.993 92 R CA -1.037 55.054 56.100 -0.015 0.000 0.993 92 R CB 2.091 32.381 30.300 -0.017 0.000 1.155 92 R HN 0.132 8.383 8.270 -0.031 0.000 0.486 93 G N -0.448 108.347 108.800 -0.009 0.000 2.452 93 G HA2 0.026 3.975 3.960 -0.018 0.000 0.224 93 G HA3 0.026 4.105 3.960 -0.016 -0.129 0.224 93 G C -2.119 172.783 174.900 0.003 0.000 1.208 93 G CA -0.318 44.776 45.100 -0.011 0.000 0.946 93 G HN -0.288 8.001 8.290 -0.002 0.000 0.481 94 P HA 0.052 4.486 4.420 0.023 0.000 0.302 94 P C -1.293 176.043 177.300 0.060 0.000 1.301 94 P CA -0.297 62.818 63.100 0.025 0.000 0.770 94 P CB 0.521 32.224 31.700 0.005 0.000 1.458 95 E N -4.440 115.827 120.200 0.110 0.000 2.425 95 E HA -0.090 4.336 4.350 0.128 0.000 0.272 95 E C -0.735 176.012 176.600 0.246 0.000 1.061 95 E CA -0.640 55.842 56.400 0.137 0.000 0.877 95 E CB 0.961 30.708 29.700 0.079 0.000 1.590 95 E HN -0.324 8.110 8.360 0.123 0.000 0.462 96 G N -2.571 106.313 108.800 0.140 0.000 2.153 96 G HA2 -0.318 3.600 3.960 -0.070 0.000 0.252 96 G HA3 -0.318 3.664 3.960 0.037 0.000 0.252 96 G C -2.237 172.548 174.900 -0.192 0.000 0.994 96 G CA 0.319 45.425 45.100 0.010 0.000 0.698 96 G HN 0.259 8.601 8.290 0.086 0.000 0.521 97 F N -2.706 117.251 119.950 0.012 0.000 2.628 97 F HA 0.518 5.181 4.527 0.015 -0.128 0.309 97 F C -1.223 174.591 175.800 0.024 0.000 1.108 97 F CA -1.126 56.884 58.000 0.016 0.000 0.971 97 F CB 4.088 43.097 39.000 0.015 0.000 1.279 97 F HN -0.791 7.611 8.300 0.241 0.043 0.441 98 T N 1.647 116.314 114.554 0.189 0.000 2.733 98 T HA 0.199 4.630 4.350 0.135 0.000 0.294 98 T C -0.124 174.680 174.700 0.173 0.000 0.956 98 T CA -1.083 61.106 62.100 0.150 0.000 0.987 98 T CB 1.280 70.213 68.868 0.108 0.000 0.920 98 T HN 0.983 9.205 8.240 0.164 0.116 0.470 99 T N 10.378 125.022 114.554 0.150 0.000 3.042 99 T HA 0.152 4.777 4.350 0.138 -0.193 0.356 99 T C -0.840 173.939 174.700 0.132 0.000 1.233 99 T CA -2.141 60.035 62.100 0.127 0.000 1.038 99 T CB -0.296 68.618 68.868 0.077 0.000 1.089 99 T HN 0.420 8.738 8.240 0.130 0.000 0.531 100 H N 6.621 125.714 119.070 0.039 0.000 1.964 100 H HA 0.017 4.590 4.556 0.028 0.000 0.305 100 H C -0.682 174.664 175.328 0.029 0.000 1.823 100 H CA 1.035 57.102 56.048 0.030 0.000 1.402 100 H CB 1.964 31.743 29.762 0.028 0.000 1.726 100 H HN -0.111 8.253 8.280 0.262 0.073 0.586 101 L N -5.575 115.699 121.223 0.085 0.000 2.346 101 L HA 0.347 4.771 4.340 0.046 -0.056 0.274 101 L C -1.452 175.473 176.870 0.091 0.000 1.007 101 L CA -1.391 53.480 54.840 0.052 0.000 0.818 101 L CB 1.470 43.525 42.059 -0.006 0.000 1.284 101 L HN 0.025 8.334 8.230 0.132 0.000 0.424 102 E N 2.077 122.318 120.200 0.068 0.000 2.393 102 E HA 0.047 4.430 4.350 0.055 0.000 0.278 102 E C -2.133 174.496 176.600 0.048 0.000 1.171 102 E CA -0.030 56.406 56.400 0.060 0.000 0.904 102 E CB 2.857 32.596 29.700 0.065 0.000 1.309 102 E HN 0.682 8.973 8.360 0.060 0.105 0.423 103 T N -1.656 112.919 114.554 0.035 0.000 0.541 103 T HA -0.301 4.056 4.350 0.011 0.000 0.774 103 T C -2.093 172.622 174.700 0.025 0.000 0.992 103 T CA 2.020 64.134 62.100 0.024 0.000 4.077 103 T CB 0.240 69.125 68.868 0.028 0.000 2.303 103 T HN -0.010 8.249 8.240 0.032 0.000 0.398 104 T N -1.971 112.589 114.554 0.010 0.000 2.957 104 T HA 0.311 4.721 4.350 0.081 -0.012 0.336 104 T C -1.308 173.379 174.700 -0.022 0.000 1.462 104 T CA -1.092 61.004 62.100 -0.007 0.000 1.073 104 T CB 1.853 70.654 68.868 -0.112 0.000 1.319 104 T HN -0.239 8.003 8.240 0.003 0.000 0.485 105 F N 0.121 120.072 119.950 0.001 0.000 2.527 105 F HA -0.070 4.456 4.527 -0.002 0.000 0.316 105 F C -0.724 175.076 175.800 0.000 0.000 1.258 105 F CA 0.756 58.755 58.000 -0.001 0.000 1.314 105 F CB 0.158 39.155 39.000 -0.005 0.000 1.200 105 F HN 0.068 8.601 8.300 0.370 -0.011 0.577 106 T N -1.807 112.812 114.554 0.109 0.000 3.676 106 T HA -0.055 4.214 4.350 -0.136 0.000 0.305 106 T C 0.578 175.341 174.700 0.106 0.000 0.871 106 T CA 0.702 62.797 62.100 -0.009 0.000 1.057 106 T CB -0.282 68.545 68.868 -0.069 0.000 1.136 106 T HN 0.105 8.535 8.240 0.316 0.000 0.560 107 G N 2.547 111.416 108.800 0.115 0.000 2.434 107 G HA2 -0.139 3.858 3.960 0.061 0.000 0.214 107 G HA3 -0.139 3.864 3.960 0.071 0.000 0.214 107 G C -0.365 174.596 174.900 0.103 0.000 1.202 107 G CA 1.096 46.248 45.100 0.087 0.000 0.788 107 G HN 0.227 8.587 8.290 0.117 0.000 0.539 108 D N -3.302 117.172 120.400 0.123 0.000 3.285 108 D HA -0.061 4.631 4.640 0.087 0.000 0.314 108 D C -0.681 175.624 176.300 0.009 0.000 1.601 108 D CA -0.323 53.720 54.000 0.072 0.000 0.772 108 D CB 1.231 42.048 40.800 0.028 0.000 1.312 108 D HN -0.456 8.001 8.370 0.145 0.000 0.550 109 G N -0.430 108.404 108.800 0.058 0.000 2.368 109 G HA2 -0.262 3.290 3.960 -0.681 0.000 0.290 109 G HA3 -0.262 3.401 3.960 -0.496 0.000 0.290 109 G C -1.433 173.390 174.900 -0.129 0.000 1.098 109 G CA 0.250 45.163 45.100 -0.311 0.000 1.073 109 G HN -0.161 8.331 8.290 0.336 0.000 0.511 110 T N -0.141 114.440 114.554 0.045 0.000 3.286 110 T HA 0.181 4.518 4.350 -0.023 0.000 0.237 110 T C -1.622 173.114 174.700 0.059 0.000 0.969 110 T CA 0.289 62.405 62.100 0.027 0.000 1.298 110 T CB 0.366 69.254 68.868 0.034 0.000 1.053 110 T HN -0.335 8.007 8.240 0.170 0.000 0.402 111 P HA -0.211 4.247 4.420 0.064 0.000 0.213 111 P C -1.274 176.098 177.300 0.120 0.000 1.176 111 P CA 1.031 64.192 63.100 0.102 0.000 0.919 111 P CB 0.431 32.196 31.700 0.108 0.000 0.791 112 K N -7.459 113.081 120.400 0.233 0.000 2.778 112 K HA -0.291 4.335 4.320 0.510 0.000 0.687 112 K C 0.519 177.216 176.600 0.163 0.000 2.569 112 K CA 0.574 57.011 56.287 0.251 0.000 1.843 112 K CB -0.485 32.071 32.500 0.094 0.000 2.761 112 K HN -0.271 8.286 8.250 0.346 -0.100 0.161 113 T N -0.361 114.287 114.554 0.156 0.000 2.803 113 T HA -0.316 4.357 4.350 0.081 -0.275 0.269 113 T C 0.846 175.585 174.700 0.065 0.000 1.052 113 T CA 3.754 65.911 62.100 0.094 0.000 1.136 113 T CB 0.406 69.326 68.868 0.086 0.000 0.864 113 T HN 0.142 8.503 8.240 0.202 0.000 0.467 114 I N -0.044 120.560 120.570 0.057 0.000 2.287 114 I HA -0.013 4.177 4.170 0.034 0.000 0.290 114 I C -1.737 174.406 176.117 0.042 0.000 1.069 114 I CA -0.954 60.368 61.300 0.037 0.000 1.237 114 I CB -0.680 37.329 38.000 0.015 0.000 1.418 114 I HN -0.537 7.686 8.210 0.064 0.026 0.481 115 R N 9.210 129.742 120.500 0.053 0.000 3.130 115 R HA 0.139 4.503 4.340 0.039 0.000 0.261 115 R C -2.295 174.043 176.300 0.063 0.000 1.683 115 R CA -0.926 55.204 56.100 0.050 0.000 1.095 115 R CB 0.311 30.640 30.300 0.048 0.000 1.421 115 R HN -0.354 8.029 8.270 0.060 -0.078 0.454 116 V N 2.905 122.865 119.914 0.076 0.000 4.114 116 V HA 0.119 4.283 4.120 0.073 0.000 0.505 116 V C -0.947 175.212 176.094 0.108 0.000 1.609 116 V CA -1.160 61.196 62.300 0.094 0.000 2.377 116 V CB 0.956 32.859 31.823 0.132 0.000 0.852 116 V HN -0.131 8.101 8.190 0.071 0.000 0.562 117 T N 5.939 120.547 114.554 0.091 0.000 2.814 117 T HA 0.097 4.637 4.350 0.161 -0.093 0.297 117 T C -0.856 173.975 174.700 0.219 0.000 0.956 117 T CA 0.457 62.636 62.100 0.132 0.000 1.123 117 T CB -0.003 68.879 68.868 0.025 0.000 0.902 117 T HN -0.153 8.124 8.240 0.061 0.000 0.528 118 Q N 4.514 124.501 119.800 0.313 0.000 2.289 118 Q HA 0.501 5.029 4.340 0.312 0.000 0.270 118 Q C -2.527 173.559 176.000 0.144 0.000 1.038 118 Q CA -3.350 52.613 55.803 0.267 0.000 0.812 118 Q CB 1.420 30.219 28.738 0.103 0.000 1.300 118 Q HN 0.105 8.526 8.270 0.301 0.029 0.427 119 P HA 0.249 3.769 4.420 -1.916 -0.249 0.271 119 P C -0.873 176.179 177.300 -0.413 0.000 1.216 119 P CA -0.050 62.502 63.100 -0.912 0.000 0.771 119 P CB 0.854 32.119 31.700 -0.724 0.000 0.864 120 L N 2.413 123.396 121.223 -0.399 0.000 2.117 120 L HA 0.176 4.430 4.340 -0.143 0.000 0.200 120 L C 1.171 177.941 176.870 -0.166 0.000 1.110 120 L CA -0.164 54.557 54.840 -0.198 0.000 0.774 120 L CB 0.225 42.202 42.059 -0.136 0.000 0.934 120 L HN -0.325 7.568 8.230 -0.561 0.000 0.456 121 G N -0.407 108.290 108.800 -0.171 0.000 2.502 121 G HA2 -0.131 3.763 3.960 -0.110 0.000 0.273 121 G HA3 -0.131 3.758 3.960 -0.118 0.000 0.273 121 G C -0.968 173.887 174.900 -0.075 0.000 1.021 121 G CA -0.350 44.680 45.100 -0.118 0.000 1.333 121 G HN -0.065 8.105 8.290 -0.200 0.000 0.508 122 P HA -0.018 4.379 4.420 -0.039 0.000 0.215 122 P C -1.895 175.385 177.300 -0.033 0.000 1.157 122 P CA 0.642 63.718 63.100 -0.041 0.000 0.868 122 P CB -0.375 31.306 31.700 -0.032 0.000 0.788 123 P HA -0.135 4.273 4.420 -0.020 0.000 0.252 123 P C -1.162 176.123 177.300 -0.025 0.000 1.183 123 P CA 0.941 64.026 63.100 -0.024 0.000 0.973 123 P CB -0.497 31.189 31.700 -0.023 0.000 0.990 124 T N 3.751 118.292 114.554 -0.021 0.000 4.735 124 T HA 0.037 4.376 4.350 -0.018 0.000 0.194 124 T C -1.582 173.109 174.700 -0.016 0.000 0.865 124 T CA 0.613 62.701 62.100 -0.020 0.000 1.303 124 T CB -0.346 68.507 68.868 -0.024 0.000 0.775 124 T HN -0.302 7.926 8.240 -0.019 0.000 0.532 125 K N 0.413 120.805 120.400 -0.013 0.000 2.430 125 K HA 0.267 4.580 4.320 -0.011 0.000 0.268 125 K C -1.117 175.478 176.600 -0.009 0.000 1.043 125 K CA -1.060 55.220 56.287 -0.011 0.000 0.899 125 K CB 1.088 33.582 32.500 -0.010 0.000 1.472 125 K HN -0.518 7.725 8.250 -0.013 0.000 0.451 126 A N -1.799 121.016 122.820 -0.008 0.000 2.861 126 A HA -0.136 4.180 4.320 -0.006 0.000 0.261 126 A C 0.001 177.581 177.584 -0.006 0.000 1.351 126 A CA 0.662 52.696 52.037 -0.006 0.000 0.904 126 A CB -1.625 17.371 19.000 -0.006 0.000 1.076 126 A HN 0.050 8.195 8.150 -0.008 0.000 0.729 127 V N 0.000 119.910 119.914 -0.007 0.000 2.409 127 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 127 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 127 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 127 V HN 0.000 8.133 8.190 -0.008 0.052 0.556