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 2d9c_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGELQ VIQPEKSVSV AAGESATLRc AMTSLIPVGP IMWFRGAGAG DATA SEQUENCE RELIYNQKEG HFPRVTTVSE LTKRNNLDFS ISISNITPAD AGTYYcVKFR DATA SEQUENCE KGSPDDVEFK SGAGTELSVR AKPSAPVVSG SGPSSG 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 3.962 3.960 0.003 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 0.003 0.000 0.502 2 S N 2.849 118.551 115.700 0.003 0.000 2.328 2 S HA 0.228 4.700 4.470 0.003 0.000 0.204 2 S C -1.238 173.364 174.600 0.004 0.000 1.475 2 S CA -0.110 58.092 58.200 0.003 0.000 1.148 2 S CB -0.211 62.990 63.200 0.003 0.000 1.077 2 S HN 0.070 8.382 8.310 0.003 0.000 0.479 3 S N 3.844 119.547 115.700 0.004 0.000 2.561 3 S HA 0.225 4.697 4.470 0.004 0.000 0.303 3 S C 0.079 174.681 174.600 0.005 0.000 1.110 3 S CA -0.152 58.051 58.200 0.005 0.000 1.034 3 S CB 1.599 64.802 63.200 0.005 0.000 1.010 3 S HN 0.231 8.543 8.310 0.004 0.000 0.482 4 G N 2.285 111.088 108.800 0.004 0.000 2.641 4 G HA2 -0.014 3.949 3.960 0.005 0.000 0.207 4 G HA3 -0.014 3.948 3.960 0.003 0.000 0.207 4 G C -0.409 174.494 174.900 0.005 0.000 1.137 4 G CA -0.129 44.974 45.100 0.004 0.000 0.824 4 G HN 0.425 8.717 8.290 0.004 0.000 0.547 5 S N 2.012 117.715 115.700 0.004 0.000 2.439 5 S HA 0.069 4.542 4.470 0.006 0.000 0.282 5 S C 0.047 174.653 174.600 0.010 0.000 1.170 5 S CA -0.391 57.813 58.200 0.005 0.000 1.054 5 S CB 0.234 63.434 63.200 0.001 0.000 0.956 5 S HN -0.383 7.929 8.310 0.003 0.000 0.490 6 S N 8.307 124.015 115.700 0.014 0.000 2.543 6 S HA 0.138 4.616 4.470 0.014 0.000 0.299 6 S C 0.313 174.927 174.600 0.022 0.000 1.125 6 S CA -0.171 58.039 58.200 0.016 0.000 1.098 6 S CB -0.332 62.878 63.200 0.016 0.000 1.063 6 S HN 0.484 8.803 8.310 0.015 0.000 0.493 7 G N 6.833 115.646 108.800 0.023 0.000 2.512 7 G HA2 -0.351 3.625 3.960 0.027 0.000 0.254 7 G HA3 -0.351 3.627 3.960 0.030 0.000 0.254 7 G C -1.865 173.059 174.900 0.039 0.000 1.199 7 G CA 0.079 45.196 45.100 0.029 0.000 0.941 7 G HN -0.050 8.252 8.290 0.019 0.000 0.569 8 E N 1.341 121.574 120.200 0.055 0.000 2.222 8 E HA 0.265 4.662 4.350 0.079 0.000 0.267 8 E C -0.495 176.168 176.600 0.104 0.000 0.884 8 E CA -1.311 55.141 56.400 0.086 0.000 0.764 8 E CB 1.800 31.563 29.700 0.105 0.000 1.169 8 E HN -0.129 8.261 8.360 0.050 0.000 0.413 9 L N 4.020 125.317 121.223 0.124 0.000 2.503 9 L HA -0.129 4.265 4.340 0.090 0.000 0.287 9 L C -1.738 175.240 176.870 0.179 0.000 1.252 9 L CA 0.977 55.896 54.840 0.133 0.000 0.835 9 L CB 0.885 42.996 42.059 0.087 0.000 1.099 9 L HN 0.315 8.608 8.230 0.104 0.000 0.516 10 Q N 1.983 121.865 119.800 0.136 0.000 2.378 10 Q HA 0.008 4.417 4.340 0.115 0.000 0.262 10 Q C -1.889 174.166 176.000 0.091 0.000 0.978 10 Q CA -0.927 54.940 55.803 0.106 0.000 0.918 10 Q CB 3.284 32.066 28.738 0.073 0.000 1.415 10 Q HN -0.020 8.321 8.270 0.119 0.000 0.409 11 V N 6.805 126.762 119.914 0.073 0.000 2.421 11 V HA -0.101 4.062 4.120 0.072 0.000 0.271 11 V C -0.434 175.699 176.094 0.066 0.000 1.031 11 V CA 0.843 63.179 62.300 0.060 0.000 1.032 11 V CB -0.089 31.749 31.823 0.025 0.000 1.009 11 V HN 0.382 8.610 8.190 0.063 0.000 0.477 12 I N 9.035 129.654 120.570 0.082 0.000 2.312 12 I HA 0.022 4.232 4.170 0.067 0.000 0.291 12 I C -1.184 174.989 176.117 0.093 0.000 1.031 12 I CA -1.367 59.980 61.300 0.079 0.000 1.293 12 I CB -0.941 37.104 38.000 0.075 0.000 1.403 12 I HN 0.763 8.929 8.210 0.096 0.101 0.484 13 Q N 8.181 128.033 119.800 0.085 0.000 2.508 13 Q HA 0.513 4.928 4.340 0.126 0.000 0.247 13 Q C -1.348 174.695 176.000 0.072 0.000 1.047 13 Q CA -2.587 53.275 55.803 0.099 0.000 0.783 13 Q CB 0.518 29.319 28.738 0.104 0.000 1.172 13 Q HN 0.430 8.743 8.270 0.072 0.000 0.515 14 P HA -0.084 4.358 4.420 0.038 0.000 0.216 14 P C -0.258 177.061 177.300 0.033 0.000 1.153 14 P CA 0.581 63.707 63.100 0.043 0.000 0.844 14 P CB 0.406 32.128 31.700 0.038 0.000 0.787 15 E N -0.273 119.947 120.200 0.033 0.000 1.932 15 E HA -0.043 4.311 4.350 0.007 0.000 0.275 15 E C 0.090 176.701 176.600 0.018 0.000 1.159 15 E CA -0.225 56.183 56.400 0.014 0.000 0.905 15 E CB -0.752 28.945 29.700 -0.005 0.000 1.059 15 E HN -0.014 8.374 8.360 0.047 0.000 0.400 16 K N 4.500 124.909 120.400 0.015 0.000 2.147 16 K HA -0.334 4.000 4.320 0.024 0.000 0.205 16 K C -1.517 175.086 176.600 0.004 0.000 1.049 16 K CA 2.390 58.686 56.287 0.015 0.000 0.936 16 K CB 0.436 32.945 32.500 0.015 0.000 0.722 16 K HN 0.025 8.282 8.250 0.012 0.000 0.446 17 S N -6.204 109.492 115.700 -0.006 0.000 2.563 17 S HA 0.329 4.996 4.470 -0.018 -0.207 0.279 17 S C -1.068 173.514 174.600 -0.031 0.000 1.155 17 S CA -1.161 57.030 58.200 -0.015 0.000 0.928 17 S CB 2.927 66.123 63.200 -0.006 0.000 1.107 17 S HN -0.794 7.490 8.310 -0.006 0.022 0.462 18 V N 3.387 123.269 119.914 -0.054 0.000 3.036 18 V HA 0.258 4.338 4.120 -0.067 0.000 0.308 18 V C -0.387 175.671 176.094 -0.060 0.000 1.070 18 V CA -0.913 61.342 62.300 -0.076 0.000 1.056 18 V CB 2.149 33.890 31.823 -0.136 0.000 1.084 18 V HN 0.490 8.556 8.190 -0.056 0.091 0.471 19 S N 1.750 117.413 115.700 -0.061 0.000 2.672 19 S HA 0.334 4.910 4.470 -0.040 -0.130 0.291 19 S C -0.918 173.650 174.600 -0.053 0.000 1.145 19 S CA -1.019 57.153 58.200 -0.046 0.000 1.013 19 S CB 1.585 64.765 63.200 -0.033 0.000 1.017 19 S HN -0.150 8.119 8.310 -0.068 0.000 0.487 20 V N -2.235 117.650 119.914 -0.049 0.000 3.112 20 V HA 0.523 4.614 4.120 -0.048 0.000 0.310 20 V C -2.162 173.911 176.094 -0.034 0.000 1.364 20 V CA -2.322 59.948 62.300 -0.050 0.000 1.058 20 V CB 3.150 34.931 31.823 -0.070 0.000 1.079 20 V HN 0.003 8.168 8.190 -0.042 0.000 0.463 21 A N -1.798 121.003 122.820 -0.032 0.000 2.386 21 A HA 0.523 5.071 4.320 -0.017 -0.239 0.311 21 A C -1.521 176.052 177.584 -0.020 0.000 1.068 21 A CA -2.661 49.363 52.037 -0.022 0.000 0.743 21 A CB 2.573 21.562 19.000 -0.019 0.000 1.258 21 A HN -0.142 8.100 8.150 -0.038 -0.115 0.429 22 A N 2.296 125.109 122.820 -0.012 0.000 2.519 22 A HA -0.354 4.066 4.320 -0.006 -0.103 0.275 22 A C 0.201 177.779 177.584 -0.010 0.000 1.082 22 A CA 1.355 53.388 52.037 -0.007 0.000 0.841 22 A CB -1.285 17.714 19.000 -0.001 0.000 0.984 22 A HN 0.483 8.507 8.150 -0.009 0.121 0.531 23 G N 3.260 112.051 108.800 -0.014 0.000 2.192 23 G HA2 -0.281 3.671 3.960 -0.012 0.000 0.193 23 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.193 23 G C -0.169 174.717 174.900 -0.024 0.000 0.999 23 G CA -0.352 44.740 45.100 -0.015 0.000 0.659 23 G HN 0.473 8.648 8.290 -0.015 0.105 0.503 24 E N -0.860 119.320 120.200 -0.032 0.000 2.284 24 E HA 0.424 4.752 4.350 -0.038 0.000 0.255 24 E C -1.601 174.963 176.600 -0.060 0.000 1.052 24 E CA -1.801 54.574 56.400 -0.043 0.000 0.904 24 E CB 2.379 32.053 29.700 -0.044 0.000 1.217 24 E HN 0.376 8.717 8.360 -0.031 0.000 0.438 25 S N -0.259 115.398 115.700 -0.071 0.000 2.438 25 S HA 0.451 5.058 4.470 -0.102 -0.199 0.316 25 S C -0.487 174.039 174.600 -0.125 0.000 1.084 25 S CA -1.255 56.887 58.200 -0.097 0.000 1.107 25 S CB 0.821 63.969 63.200 -0.088 0.000 0.981 25 S HN 0.062 8.334 8.310 -0.063 0.000 0.466 26 A N 5.533 128.251 122.820 -0.170 0.000 2.286 26 A HA 0.208 4.425 4.320 -0.172 0.000 0.286 26 A C -1.154 176.278 177.584 -0.252 0.000 1.097 26 A CA -0.668 51.240 52.037 -0.216 0.000 0.821 26 A CB 2.003 20.831 19.000 -0.287 0.000 1.076 26 A HN -0.098 7.946 8.150 -0.176 0.000 0.490 27 T N 1.820 116.229 114.554 -0.241 0.000 2.934 27 T HA 0.220 4.564 4.350 -0.262 -0.151 0.328 27 T C -0.596 173.943 174.700 -0.267 0.000 1.068 27 T CA -0.415 61.545 62.100 -0.234 0.000 1.018 27 T CB 0.223 69.001 68.868 -0.150 0.000 1.009 27 T HN -0.033 8.077 8.240 -0.215 0.000 0.471 28 L N 8.241 129.225 121.223 -0.398 0.000 2.358 28 L HA 0.233 4.388 4.340 -0.310 0.000 0.274 28 L C -0.533 176.233 176.870 -0.173 0.000 1.136 28 L CA -0.930 53.649 54.840 -0.434 0.000 0.970 28 L CB -1.210 40.255 42.059 -0.989 0.000 1.314 28 L HN 0.342 8.290 8.230 -0.470 0.000 0.427 29 R N 1.836 122.318 120.500 -0.028 0.000 2.640 29 R HA -0.216 4.161 4.340 0.062 0.000 0.270 29 R C -1.243 175.207 176.300 0.250 0.000 1.024 29 R CA 1.874 58.023 56.100 0.081 0.000 1.085 29 R CB 0.601 30.930 30.300 0.047 0.000 0.963 29 R HN -0.473 7.948 8.270 -0.062 -0.189 0.426 30 c N 3.113 121.881 118.600 0.280 0.000 3.113 30 c HA 0.666 5.564 4.570 0.260 -0.172 0.376 30 c C -2.367 171.880 174.090 0.261 0.000 1.077 30 c CA -0.678 55.848 56.329 0.329 0.000 1.253 30 c CB 2.341 45.177 42.510 0.543 0.000 1.637 30 c HN 0.460 8.815 8.230 0.209 0.000 0.535 31 A N 7.070 130.015 122.820 0.210 0.000 2.577 31 A HA 0.596 5.240 4.320 0.270 -0.162 0.297 31 A C -2.386 175.307 177.584 0.181 0.000 1.060 31 A CA -0.351 51.802 52.037 0.194 0.000 0.697 31 A CB 3.521 22.578 19.000 0.095 0.000 1.281 31 A HN 0.111 8.367 8.150 0.177 0.000 0.402 32 M N 0.776 120.513 119.600 0.228 0.000 2.409 32 M HA 0.663 5.444 4.480 0.139 -0.218 0.329 32 M C 1.339 177.709 176.300 0.116 0.000 1.180 32 M CA -1.856 53.548 55.300 0.173 0.000 1.053 32 M CB 0.951 33.679 32.600 0.213 0.000 1.586 32 M HN 0.286 8.757 8.290 0.301 0.000 0.461 33 T N -2.851 111.758 114.554 0.092 0.000 3.160 33 T HA -0.114 4.270 4.350 0.057 0.000 0.257 33 T C -0.342 174.392 174.700 0.058 0.000 1.147 33 T CA 1.146 63.285 62.100 0.066 0.000 1.064 33 T CB 0.841 69.744 68.868 0.060 0.000 0.949 33 T HN 0.212 8.510 8.240 0.097 0.000 0.526 34 S N -2.644 113.098 115.700 0.069 0.000 2.655 34 S HA 0.134 4.631 4.470 0.044 0.000 0.266 34 S C -1.900 172.738 174.600 0.063 0.000 1.149 34 S CA -0.562 57.668 58.200 0.051 0.000 0.818 34 S CB 1.944 65.163 63.200 0.032 0.000 1.130 34 S HN -0.804 7.481 8.310 0.090 0.079 0.476 35 L N 0.539 121.787 121.223 0.041 0.000 2.766 35 L HA 0.236 4.631 4.340 0.092 0.000 0.242 35 L C -1.394 175.466 176.870 -0.016 0.000 1.136 35 L CA -0.146 54.722 54.840 0.048 0.000 0.933 35 L CB 0.616 42.710 42.059 0.058 0.000 1.241 35 L HN 0.451 8.696 8.230 0.026 0.000 0.522 36 I N -1.199 119.342 120.570 -0.048 0.000 2.474 36 I HA 0.388 4.601 4.170 -0.113 -0.111 0.294 36 I C -2.310 173.687 176.117 -0.199 0.000 1.005 36 I CA -5.223 56.016 61.300 -0.102 0.000 1.113 36 I CB 0.639 38.603 38.000 -0.061 0.000 1.289 36 I HN -0.951 7.190 8.210 -0.026 0.053 0.436 37 P HA 0.184 4.503 4.420 -0.169 0.000 0.271 37 P C -1.428 175.738 177.300 -0.223 0.000 1.216 37 P CA -0.666 62.267 63.100 -0.278 0.000 0.776 37 P CB 1.107 32.587 31.700 -0.366 0.000 0.881 38 V N 0.774 120.618 119.914 -0.118 0.000 3.032 38 V HA -0.104 4.187 4.120 -0.045 -0.198 0.307 38 V C 0.202 176.253 176.094 -0.073 0.000 1.097 38 V CA 1.029 63.290 62.300 -0.065 0.000 1.191 38 V CB 0.692 32.499 31.823 -0.026 0.000 0.964 38 V HN 0.227 8.360 8.190 -0.096 0.000 0.494 39 G N 3.072 111.847 108.800 -0.041 0.000 2.384 39 G HA2 0.038 4.031 3.960 -0.001 0.000 0.300 39 G HA3 0.038 4.185 3.960 -0.033 -0.207 0.300 39 G C -3.104 171.769 174.900 -0.046 0.000 1.582 39 G CA -0.842 44.242 45.100 -0.026 0.000 0.875 39 G HN -0.060 8.219 8.290 -0.018 0.000 0.628 40 P HA 0.164 4.537 4.420 -0.077 0.000 0.306 40 P C -1.524 175.676 177.300 -0.167 0.000 1.301 40 P CA -0.752 62.303 63.100 -0.075 0.000 0.744 40 P CB 1.218 32.893 31.700 -0.041 0.000 1.400 41 I N -3.592 116.870 120.570 -0.180 0.000 2.619 41 I HA 0.149 4.206 4.170 -0.188 0.000 0.292 41 I C -1.372 174.690 176.117 -0.092 0.000 1.100 41 I CA -1.341 59.831 61.300 -0.213 0.000 1.043 41 I CB 3.262 41.015 38.000 -0.412 0.000 1.239 41 I HN -0.177 7.964 8.210 -0.116 0.000 0.420 42 M N 2.991 122.550 119.600 -0.069 0.000 2.326 42 M HA 0.414 4.950 4.480 -0.134 -0.137 0.292 42 M C -1.928 174.261 176.300 -0.185 0.000 1.081 42 M CA -0.577 54.654 55.300 -0.113 0.000 0.919 42 M CB 4.510 37.054 32.600 -0.093 0.000 1.634 42 M HN 0.105 8.380 8.290 -0.025 0.000 0.451 43 W N 1.307 122.423 121.300 -0.306 0.000 2.449 43 W HA 0.171 4.873 4.660 0.071 0.000 0.331 43 W C -0.797 175.358 176.519 -0.607 0.000 1.119 43 W CA -0.914 56.318 57.345 -0.188 0.000 1.240 43 W CB 2.324 31.768 29.460 -0.026 0.000 1.251 43 W HN 0.152 8.307 8.180 -0.042 0.000 0.576 44 F N 0.008 120.189 119.950 0.385 0.000 2.588 44 F HA 0.494 5.340 4.527 0.166 -0.219 0.318 44 F C -1.204 174.729 175.800 0.222 0.000 1.155 44 F CA -0.736 57.401 58.000 0.228 0.000 0.967 44 F CB 4.586 43.688 39.000 0.171 0.000 1.236 44 F HN 0.141 8.778 8.300 0.562 0.000 0.455 45 R N 3.644 124.241 120.500 0.162 0.000 2.196 45 R HA 0.553 5.147 4.340 0.062 -0.217 0.340 45 R C 0.511 176.908 176.300 0.162 0.000 1.043 45 R CA -0.815 55.276 56.100 -0.015 0.000 0.883 45 R CB 0.927 30.927 30.300 -0.501 0.000 1.078 45 R HN 0.437 8.771 8.270 0.108 0.000 0.462 46 G N 6.344 115.374 108.800 0.383 0.000 2.145 46 G HA2 -0.350 3.798 3.960 0.313 0.000 0.176 46 G HA3 -0.350 3.684 3.960 0.124 0.000 0.176 46 G C -1.603 173.284 174.900 -0.022 0.000 1.013 46 G CA -0.471 44.759 45.100 0.217 0.000 0.689 46 G HN 0.202 8.947 8.290 0.759 0.000 0.506 47 A N 0.137 122.822 122.820 -0.224 0.000 2.609 47 A HA -0.282 3.932 4.320 -0.175 0.000 0.232 47 A C 1.131 178.492 177.584 -0.371 0.000 1.041 47 A CA 1.677 53.485 52.037 -0.381 0.000 0.753 47 A CB -0.117 18.515 19.000 -0.615 0.000 0.966 47 A HN -0.263 7.886 8.150 -0.001 0.000 0.510 48 G N 1.498 110.154 108.800 -0.240 0.000 2.336 48 G HA2 -0.331 3.529 3.960 -0.167 0.000 0.233 48 G HA3 -0.331 3.509 3.960 -0.200 0.000 0.233 48 G C -1.398 173.429 174.900 -0.120 0.000 1.053 48 G CA -0.113 44.878 45.100 -0.182 0.000 0.625 48 G HN 0.246 8.406 8.290 -0.217 0.000 0.511 49 A N -0.066 122.694 122.820 -0.100 0.000 2.500 49 A HA 0.206 4.495 4.320 -0.051 0.000 0.291 49 A C -1.550 176.020 177.584 -0.023 0.000 1.048 49 A CA -0.140 51.865 52.037 -0.053 0.000 0.791 49 A CB 0.933 19.908 19.000 -0.041 0.000 1.309 49 A HN -0.173 7.795 8.150 -0.122 0.108 0.397 50 G N 1.169 109.963 108.800 -0.010 0.000 2.160 50 G HA2 -0.263 3.706 3.960 0.016 0.000 0.251 50 G HA3 -0.263 3.708 3.960 0.018 0.000 0.251 50 G C -0.844 174.078 174.900 0.037 0.000 1.008 50 G CA 0.366 45.475 45.100 0.014 0.000 0.724 50 G HN 0.291 8.569 8.290 -0.019 0.000 0.514 51 R N -0.211 120.306 120.500 0.029 0.000 2.446 51 R HA -0.206 4.285 4.340 0.126 -0.075 0.314 51 R C -0.534 175.870 176.300 0.173 0.000 1.003 51 R CA -0.203 55.953 56.100 0.093 0.000 1.018 51 R CB 0.211 30.517 30.300 0.012 0.000 0.945 51 R HN -0.380 7.847 8.270 -0.010 0.037 0.419 52 E N 5.279 125.604 120.200 0.208 0.000 2.151 52 E HA 0.088 4.565 4.350 0.211 0.000 0.275 52 E C -1.444 175.315 176.600 0.264 0.000 0.936 52 E CA -2.063 54.459 56.400 0.203 0.000 0.777 52 E CB 2.631 32.385 29.700 0.090 0.000 1.108 52 E HN -0.160 8.194 8.360 0.168 0.108 0.401 53 L N 7.920 129.319 121.223 0.294 0.000 2.628 53 L HA -0.214 3.970 4.340 -0.495 -0.141 0.274 53 L C -0.450 176.351 176.870 -0.116 0.000 1.209 53 L CA 1.271 56.101 54.840 -0.017 0.000 0.930 53 L CB 0.149 42.269 42.059 0.101 0.000 1.183 53 L HN 0.694 9.112 8.230 0.314 0.000 0.492 54 I N 5.223 125.640 120.570 -0.256 0.000 2.810 54 I HA -0.020 4.108 4.170 -0.070 0.000 0.262 54 I C -0.842 175.064 176.117 -0.351 0.000 1.131 54 I CA 0.013 61.234 61.300 -0.132 0.000 1.453 54 I CB 1.252 39.314 38.000 0.103 0.000 1.161 54 I HN 0.507 8.317 8.210 -0.487 0.108 0.444 55 Y N -2.250 117.741 120.300 -0.514 0.000 2.609 55 Y HA 0.086 3.821 4.550 -1.358 0.000 0.336 55 Y C -2.705 172.972 175.900 -0.371 0.000 1.129 55 Y CA -1.169 56.541 58.100 -0.649 0.000 1.040 55 Y CB 3.735 41.999 38.460 -0.326 0.000 1.310 55 Y HN -0.916 7.199 8.280 -0.276 0.000 0.460 56 N N 4.455 122.471 118.700 -1.141 0.000 2.519 56 N HA 0.189 4.655 4.740 -0.457 0.000 0.286 56 N C -1.256 173.789 175.510 -0.775 0.000 1.079 56 N CA -0.586 52.065 53.050 -0.665 0.000 0.878 56 N CB 1.429 39.746 38.487 -0.284 0.000 1.375 56 N HN 0.135 7.396 8.380 -1.864 0.000 0.514 57 Q N 6.451 126.013 119.800 -0.397 0.000 2.020 57 Q HA -0.340 3.979 4.340 -0.035 0.000 0.202 57 Q C 1.441 177.391 176.000 -0.084 0.000 0.982 57 Q CA 3.547 59.282 55.803 -0.113 0.000 0.838 57 Q CB 0.408 29.173 28.738 0.045 0.000 0.899 57 Q HN 0.040 8.152 8.270 -0.264 0.000 0.423 58 K N -2.678 117.665 120.400 -0.095 0.000 2.032 58 K HA -0.261 4.046 4.320 -0.023 0.000 0.218 58 K C 0.308 176.884 176.600 -0.041 0.000 1.054 58 K CA 2.156 58.410 56.287 -0.055 0.000 0.941 58 K CB 0.116 32.573 32.500 -0.072 0.000 0.720 58 K HN 0.180 8.354 8.250 -0.127 0.000 0.449 59 E N -5.084 115.078 120.200 -0.065 0.000 2.435 59 E HA 0.071 4.420 4.350 -0.003 0.000 0.272 59 E C -1.747 174.846 176.600 -0.011 0.000 1.031 59 E CA -1.322 55.063 56.400 -0.024 0.000 0.872 59 E CB 3.250 32.943 29.700 -0.011 0.000 1.588 59 E HN -0.383 8.215 8.360 -0.104 -0.300 0.460 60 G N -1.252 107.563 108.800 0.026 0.000 3.187 60 G HA2 -0.234 3.692 3.960 -0.058 0.000 0.682 60 G HA3 -0.234 3.838 3.960 0.185 0.000 0.682 60 G C -1.663 173.248 174.900 0.018 0.000 1.266 60 G CA -0.197 44.919 45.100 0.027 0.000 0.902 60 G HN 0.230 8.533 8.290 0.020 0.000 0.589 61 H N 4.674 123.587 119.070 -0.261 0.000 3.008 61 H HA 0.095 4.632 4.556 -0.033 0.000 0.268 61 H C -1.043 174.081 175.328 -0.340 0.000 1.323 61 H CA -1.451 54.483 56.048 -0.190 0.000 1.401 61 H CB -0.717 28.951 29.762 -0.158 0.000 1.556 61 H HN 0.260 8.444 8.280 -0.160 0.000 0.502 62 F N 7.349 127.172 119.950 -0.212 0.000 2.311 62 F HA 0.199 4.539 4.527 -0.312 0.000 0.371 62 F C -1.936 173.757 175.800 -0.178 0.000 1.083 62 F CA -3.182 54.703 58.000 -0.192 0.000 1.113 62 F CB 1.098 40.149 39.000 0.085 0.000 1.349 62 F HN -0.502 7.899 8.300 0.168 0.000 0.470 63 P HA -0.150 4.271 4.420 0.002 0.000 0.216 63 P C 0.944 178.249 177.300 0.008 0.000 1.153 63 P CA 0.916 63.982 63.100 -0.057 0.000 0.844 63 P CB 0.761 32.421 31.700 -0.066 0.000 0.787 64 R N -2.909 117.604 120.500 0.021 0.000 2.120 64 R HA -0.229 4.109 4.340 -0.004 0.000 0.234 64 R C -0.264 176.024 176.300 -0.020 0.000 1.123 64 R CA 1.861 57.968 56.100 0.011 0.000 0.975 64 R CB -0.338 29.979 30.300 0.028 0.000 0.866 64 R HN 0.175 8.458 8.270 0.020 0.000 0.446 65 V N -0.627 119.292 119.914 0.008 0.000 2.427 65 V HA 0.155 4.367 4.120 -0.186 -0.204 0.268 65 V C -0.271 175.756 176.094 -0.111 0.000 1.046 65 V CA 0.633 62.865 62.300 -0.113 0.000 0.970 65 V CB -0.097 31.627 31.823 -0.166 0.000 1.001 65 V HN -0.409 7.827 8.190 0.107 0.018 0.476 66 T N 10.092 124.553 114.554 -0.155 0.000 2.842 66 T HA 0.326 4.639 4.350 -0.061 0.000 0.308 66 T C -0.142 174.471 174.700 -0.145 0.000 1.041 66 T CA -1.311 60.725 62.100 -0.107 0.000 0.964 66 T CB 0.814 69.639 68.868 -0.072 0.000 0.972 66 T HN 0.706 8.726 8.240 -0.188 0.108 0.460 67 T N 4.279 118.757 114.554 -0.127 0.000 2.704 67 T HA -0.337 3.912 4.350 -0.168 0.000 0.271 67 T C 0.488 175.147 174.700 -0.069 0.000 1.000 67 T CA 0.368 62.405 62.100 -0.104 0.000 1.216 67 T CB -0.238 68.620 68.868 -0.017 0.000 0.961 67 T HN 0.349 8.537 8.240 -0.087 0.000 0.515 68 V N 5.662 125.528 119.914 -0.081 0.000 2.392 68 V HA -0.360 3.720 4.120 -0.067 0.000 0.249 68 V C 0.208 176.277 176.094 -0.042 0.000 1.059 68 V CA 2.599 64.861 62.300 -0.063 0.000 1.051 68 V CB -0.192 31.591 31.823 -0.066 0.000 0.658 68 V HN -0.082 8.046 8.190 -0.104 0.000 0.455 69 S N -1.136 114.544 115.700 -0.033 0.000 2.548 69 S HA 0.111 4.564 4.470 -0.029 0.000 0.286 69 S C -1.394 173.198 174.600 -0.015 0.000 1.098 69 S CA -1.022 57.160 58.200 -0.031 0.000 0.930 69 S CB 2.560 65.728 63.200 -0.052 0.000 1.070 69 S HN -0.502 7.777 8.310 -0.028 0.014 0.480 70 E N 3.494 123.688 120.200 -0.010 0.000 2.417 70 E HA -0.132 4.234 4.350 0.026 0.000 0.261 70 E C -0.031 176.576 176.600 0.010 0.000 1.000 70 E CA 0.515 56.921 56.400 0.010 0.000 0.919 70 E CB 0.056 29.760 29.700 0.007 0.000 0.955 70 E HN 0.317 8.667 8.360 -0.017 0.000 0.455 71 L N 2.884 124.141 121.223 0.056 0.000 2.554 71 L HA 0.170 4.529 4.340 0.031 0.000 0.225 71 L C 1.283 178.205 176.870 0.087 0.000 1.104 71 L CA 0.363 55.257 54.840 0.090 0.000 0.866 71 L CB -0.093 42.088 42.059 0.204 0.000 1.047 71 L HN -0.013 8.262 8.230 0.074 0.000 0.468 72 T N -3.289 111.306 114.554 0.068 0.000 2.821 72 T HA -0.247 4.145 4.350 0.070 0.000 0.267 72 T C 0.686 175.410 174.700 0.040 0.000 1.046 72 T CA 1.446 63.581 62.100 0.058 0.000 1.139 72 T CB 0.228 69.125 68.868 0.048 0.000 0.871 72 T HN -0.390 7.845 8.240 0.062 0.042 0.454 73 K N 1.123 121.537 120.400 0.023 0.000 2.323 73 K HA -0.191 4.136 4.320 0.011 0.000 0.259 73 K C -0.465 176.143 176.600 0.012 0.000 0.993 73 K CA 0.290 56.583 56.287 0.010 0.000 0.866 73 K CB 0.317 32.813 32.500 -0.008 0.000 0.997 73 K HN -0.469 7.778 8.250 0.021 0.015 0.524 74 R N 0.116 120.619 120.500 0.006 0.000 2.346 74 R HA -0.056 4.297 4.340 0.021 0.000 0.311 74 R C -0.597 175.702 176.300 -0.002 0.000 0.983 74 R CA 0.290 56.395 56.100 0.010 0.000 0.880 74 R CB 0.391 30.697 30.300 0.010 0.000 1.100 74 R HN 0.206 8.477 8.270 0.002 0.000 0.453 75 N N 0.559 119.262 118.700 0.004 0.000 2.771 75 N HA -0.295 4.451 4.740 0.010 0.000 0.249 75 N C -1.458 174.022 175.510 -0.049 0.000 1.069 75 N CA 0.694 53.739 53.050 -0.007 0.000 0.688 75 N CB -1.291 37.192 38.487 -0.007 0.000 0.928 75 N HN 0.432 8.824 8.380 0.021 0.000 0.551 76 N N -0.717 117.932 118.700 -0.085 0.000 2.589 76 N HA 0.145 4.782 4.740 -0.172 0.000 0.232 76 N C -0.160 175.068 175.510 -0.470 0.000 1.015 76 N CA -0.237 52.684 53.050 -0.214 0.000 0.931 76 N CB 0.463 38.833 38.487 -0.195 0.000 1.150 76 N HN 0.052 8.409 8.380 -0.038 0.000 0.512 77 L N 2.992 124.004 121.223 -0.352 0.000 2.072 77 L HA -0.169 3.995 4.340 -0.293 0.000 0.205 77 L C -0.408 176.087 176.870 -0.625 0.000 1.079 77 L CA 1.529 56.149 54.840 -0.367 0.000 0.752 77 L CB 0.160 42.160 42.059 -0.099 0.000 0.906 77 L HN 0.006 8.108 8.230 -0.213 0.000 0.436 78 D N -0.906 119.241 120.400 -0.421 0.000 2.455 78 D HA -0.267 4.300 4.640 -0.122 0.000 0.265 78 D C -0.773 175.284 176.300 -0.405 0.000 1.284 78 D CA 1.428 55.263 54.000 -0.276 0.000 0.944 78 D CB -0.709 39.996 40.800 -0.158 0.000 1.121 78 D HN -0.337 7.847 8.370 -0.309 0.000 0.525 79 F N 5.207 125.215 119.950 0.098 0.000 2.881 79 F HA 0.154 4.754 4.527 0.122 0.000 0.343 79 F C -1.461 174.473 175.800 0.223 0.000 1.233 79 F CA -1.631 56.456 58.000 0.145 0.000 1.262 79 F CB 0.148 39.233 39.000 0.141 0.000 0.980 79 F HN 0.226 8.611 8.300 0.142 0.000 0.506 80 S N 0.682 116.525 115.700 0.237 0.000 2.565 80 S HA 0.350 5.125 4.470 0.262 -0.148 0.276 80 S C -0.520 174.085 174.600 0.009 0.000 1.326 80 S CA -0.814 57.475 58.200 0.149 0.000 1.045 80 S CB 0.979 64.206 63.200 0.045 0.000 0.918 80 S HN -0.898 7.613 8.310 0.125 -0.126 0.505 81 I N -0.805 119.663 120.570 -0.171 0.000 2.846 81 I HA 0.440 4.448 4.170 -0.270 0.000 0.307 81 I C -1.820 174.068 176.117 -0.382 0.000 1.053 81 I CA -1.800 59.292 61.300 -0.347 0.000 1.050 81 I CB 3.716 41.366 38.000 -0.583 0.000 1.239 81 I HN -0.396 7.675 8.210 -0.232 0.000 0.439 82 S N 1.640 117.137 115.700 -0.338 0.000 2.756 82 S HA 0.632 5.129 4.470 -0.314 -0.215 0.303 82 S C -0.907 173.535 174.600 -0.264 0.000 1.135 82 S CA -0.865 57.166 58.200 -0.281 0.000 1.066 82 S CB 1.709 64.795 63.200 -0.190 0.000 1.008 82 S HN -0.090 8.018 8.310 -0.337 0.000 0.482 83 I N 8.159 128.559 120.570 -0.283 0.000 2.281 83 I HA 0.054 4.254 4.170 -0.177 -0.136 0.293 83 I C -0.752 175.281 176.117 -0.140 0.000 1.085 83 I CA -0.456 60.719 61.300 -0.208 0.000 1.257 83 I CB -0.221 37.644 38.000 -0.225 0.000 1.430 83 I HN 0.037 8.044 8.210 -0.339 0.000 0.489 84 S N 7.790 123.432 115.700 -0.097 0.000 2.592 84 S HA -0.033 4.391 4.470 -0.077 0.000 0.271 84 S C -0.222 174.352 174.600 -0.043 0.000 1.326 84 S CA 0.290 58.450 58.200 -0.067 0.000 1.024 84 S CB 1.056 64.226 63.200 -0.050 0.000 0.921 84 S HN 0.437 8.583 8.310 -0.092 0.109 0.527 85 N N 0.681 119.360 118.700 -0.035 0.000 2.780 85 N HA -0.322 4.407 4.740 -0.018 0.000 0.247 85 N C -0.670 174.830 175.510 -0.016 0.000 1.076 85 N CA 0.899 53.938 53.050 -0.019 0.000 0.688 85 N CB -0.147 38.336 38.487 -0.007 0.000 0.957 85 N HN 0.407 8.763 8.380 -0.040 0.000 0.551 86 I N -2.683 117.869 120.570 -0.030 0.000 2.948 86 I HA -0.144 4.015 4.170 -0.018 0.000 0.290 86 I C -0.478 175.637 176.117 -0.003 0.000 1.226 86 I CA 1.374 62.660 61.300 -0.023 0.000 1.413 86 I CB 0.151 38.124 38.000 -0.045 0.000 1.352 86 I HN 0.246 8.319 8.210 -0.041 0.112 0.597 87 T N 0.929 115.491 114.554 0.015 0.000 2.906 87 T HA 0.444 4.801 4.350 0.012 0.000 0.295 87 T C -0.891 173.825 174.700 0.027 0.000 1.061 87 T CA -3.234 58.878 62.100 0.020 0.000 1.000 87 T CB 1.636 70.520 68.868 0.027 0.000 1.103 87 T HN 0.016 8.271 8.240 0.025 0.000 0.486 88 P HA 0.050 4.485 4.420 0.024 0.000 0.239 88 P C -1.230 176.088 177.300 0.030 0.000 1.184 88 P CA 0.905 64.019 63.100 0.024 0.000 0.760 88 P CB -0.250 31.460 31.700 0.017 0.000 0.884 89 A N -3.396 119.444 122.820 0.034 0.000 2.343 89 A HA 0.204 4.543 4.320 0.032 0.000 0.223 89 A C 0.378 177.989 177.584 0.045 0.000 1.214 89 A CA 0.567 52.625 52.037 0.035 0.000 0.900 89 A CB 0.781 19.799 19.000 0.031 0.000 0.942 89 A HN -0.109 7.951 8.150 0.034 0.111 0.507 90 D N -0.996 119.442 120.400 0.062 0.000 2.389 90 D HA 0.051 4.729 4.640 0.062 0.000 0.206 90 D C 0.220 176.599 176.300 0.132 0.000 1.055 90 D CA 0.972 55.027 54.000 0.093 0.000 0.856 90 D CB 1.646 42.524 40.800 0.129 0.000 0.957 90 D HN -0.311 7.929 8.370 0.059 0.166 0.509 91 A N -1.217 121.669 122.820 0.110 0.000 2.482 91 A HA -0.129 4.307 4.320 0.194 0.000 0.249 91 A C -0.498 177.145 177.584 0.099 0.000 1.114 91 A CA 1.526 53.639 52.037 0.127 0.000 0.797 91 A CB 0.398 19.441 19.000 0.072 0.000 1.067 91 A HN -0.690 7.466 8.150 0.079 0.041 0.514 92 G N -3.153 105.710 108.800 0.106 0.000 1.930 92 G HA2 -0.113 3.880 3.960 0.055 0.000 0.054 92 G HA3 -0.113 3.861 3.960 0.023 0.000 0.054 92 G C -2.313 172.629 174.900 0.070 0.000 0.902 92 G CA 0.317 45.454 45.100 0.061 0.000 1.168 92 G HN -0.211 8.153 8.290 0.124 0.000 0.383 93 T N 4.015 118.580 114.554 0.019 0.000 3.548 93 T HA 0.389 4.953 4.350 0.021 -0.201 0.329 93 T C -1.637 172.953 174.700 -0.184 0.000 0.960 93 T CA 0.026 62.085 62.100 -0.069 0.000 1.041 93 T CB 1.951 70.718 68.868 -0.168 0.000 1.065 93 T HN -0.169 8.040 8.240 -0.051 0.000 0.459 94 Y N 6.032 126.230 120.300 -0.170 0.000 2.350 94 Y HA 0.012 4.676 4.550 0.191 0.000 0.340 94 Y C -1.214 174.732 175.900 0.077 0.000 1.006 94 Y CA -0.963 57.173 58.100 0.060 0.000 1.166 94 Y CB 0.279 38.778 38.460 0.066 0.000 1.168 94 Y HN 1.072 9.503 8.280 0.383 0.079 0.502 95 Y N 2.586 123.155 120.300 0.449 0.000 2.385 95 Y HA 0.190 4.902 4.550 0.270 0.000 0.341 95 Y C -0.737 175.231 175.900 0.113 0.000 0.965 95 Y CA -1.277 56.991 58.100 0.281 0.000 1.180 95 Y CB 0.526 39.085 38.460 0.166 0.000 1.139 95 Y HN 0.673 9.216 8.280 0.617 0.108 0.502 96 c N 6.031 124.545 118.600 -0.142 0.000 2.595 96 c HA -0.039 3.485 4.570 -1.743 0.000 0.374 96 c C -0.714 173.157 174.090 -0.364 0.000 1.250 96 c CA 0.128 55.885 56.329 -0.954 0.000 1.595 96 c CB -1.495 40.360 42.510 -1.091 0.000 2.257 96 c HN 1.033 9.295 8.230 0.054 0.000 0.568 97 V N 10.370 130.161 119.914 -0.206 0.000 2.432 97 V HA 0.105 4.366 4.120 -0.030 -0.159 0.275 97 V C -1.644 174.450 176.094 0.001 0.000 1.043 97 V CA -0.305 62.000 62.300 0.008 0.000 0.925 97 V CB 1.907 33.889 31.823 0.265 0.000 0.985 97 V HN 0.062 8.105 8.190 -0.245 0.000 0.466 98 K N 8.388 128.773 120.400 -0.025 0.000 2.257 98 K HA 0.301 4.580 4.320 -0.068 0.000 0.270 98 K C -1.285 175.345 176.600 0.050 0.000 1.098 98 K CA -2.207 54.076 56.287 -0.007 0.000 0.943 98 K CB -0.608 31.901 32.500 0.016 0.000 1.316 98 K HN -0.123 7.999 8.250 -0.035 0.107 0.447 99 F N 6.395 126.323 119.950 -0.037 0.000 2.443 99 F HA -0.087 4.596 4.527 0.048 -0.127 0.353 99 F C -0.046 175.735 175.800 -0.032 0.000 1.101 99 F CA 0.780 58.782 58.000 0.002 0.000 1.226 99 F CB 1.577 40.580 39.000 0.005 0.000 1.140 99 F HN -0.227 8.280 8.300 0.346 0.000 0.557 100 R N 2.659 123.220 120.500 0.101 0.000 2.368 100 R HA 0.355 4.772 4.340 -0.059 -0.113 0.302 100 R C -0.271 176.061 176.300 0.053 0.000 1.002 100 R CA -1.539 54.562 56.100 0.002 0.000 0.929 100 R CB 1.779 32.036 30.300 -0.071 0.000 1.073 100 R HN 0.987 9.185 8.270 0.069 0.114 0.464 101 K N 7.053 127.461 120.400 0.013 0.000 2.405 101 K HA -0.321 4.221 4.320 0.044 -0.196 0.276 101 K C -0.447 176.170 176.600 0.028 0.000 1.099 101 K CA 1.113 57.414 56.287 0.025 0.000 1.120 101 K CB -0.369 32.134 32.500 0.005 0.000 0.877 101 K HN 0.296 8.398 8.250 -0.023 0.134 0.472 102 G N 4.180 113.009 108.800 0.049 0.000 2.708 102 G HA2 0.253 4.230 3.960 0.029 0.000 0.289 102 G HA3 0.253 4.266 3.960 0.054 -0.020 0.289 102 G C -2.601 172.323 174.900 0.041 0.000 1.416 102 G CA -1.069 44.057 45.100 0.044 0.000 0.829 102 G HN -0.425 7.903 8.290 0.063 0.000 0.480 103 S N -2.534 113.185 115.700 0.032 0.000 2.566 103 S HA 0.417 4.978 4.470 0.027 -0.075 0.298 103 S C -0.909 173.707 174.600 0.027 0.000 1.083 103 S CA -3.013 55.203 58.200 0.027 0.000 0.978 103 S CB 1.868 65.079 63.200 0.018 0.000 1.073 103 S HN -0.207 8.120 8.310 0.029 0.000 0.491 104 P HA 0.140 4.570 4.420 0.017 0.000 0.239 104 P C -1.730 175.585 177.300 0.024 0.000 1.184 104 P CA 1.172 64.285 63.100 0.020 0.000 0.760 104 P CB 0.062 31.771 31.700 0.016 0.000 0.884 105 D N -3.538 116.884 120.400 0.036 0.000 2.626 105 D HA -0.024 4.626 4.640 0.029 0.007 0.278 105 D C -2.293 174.055 176.300 0.081 0.000 1.211 105 D CA -1.810 52.216 54.000 0.043 0.000 0.903 105 D CB 2.844 43.665 40.800 0.035 0.000 1.408 105 D HN -0.561 7.740 8.370 0.041 0.094 0.454 106 D N -2.164 118.299 120.400 0.105 0.000 2.346 106 D HA -0.001 4.968 4.640 0.153 -0.237 0.236 106 D C -0.157 176.354 176.300 0.352 0.000 1.259 106 D CA 0.942 55.071 54.000 0.215 0.000 0.898 106 D CB 0.916 41.868 40.800 0.252 0.000 1.178 106 D HN 0.027 8.430 8.370 0.056 0.000 0.457 107 V N -1.044 119.068 119.914 0.330 0.000 2.733 107 V HA 0.172 4.413 4.120 0.202 0.000 0.306 107 V C -0.989 174.935 176.094 -0.282 0.000 1.084 107 V CA -2.014 60.355 62.300 0.116 0.000 0.905 107 V CB 4.207 36.059 31.823 0.048 0.000 1.010 107 V HN 0.248 8.601 8.190 0.272 0.000 0.424 108 E N 7.184 126.903 120.200 -0.802 0.000 2.558 108 E HA -0.265 3.075 4.350 -1.683 0.000 0.255 108 E C -1.717 174.660 176.600 -0.372 0.000 0.968 108 E CA 1.885 57.668 56.400 -1.027 0.000 0.939 108 E CB -0.487 28.733 29.700 -0.800 0.000 0.921 108 E HN 0.583 8.608 8.360 -0.559 0.000 0.477 109 F N 7.668 127.375 119.950 -0.406 0.000 2.537 109 F HA 0.200 4.612 4.527 -0.191 0.000 0.275 109 F C -0.862 174.832 175.800 -0.177 0.000 0.947 109 F CA 0.851 58.719 58.000 -0.220 0.000 1.238 109 F CB 2.778 41.688 39.000 -0.149 0.000 1.071 109 F HN -0.256 7.893 8.300 -0.251 0.000 0.749 110 K N -1.830 118.522 120.400 -0.080 0.000 2.395 110 K HA 0.262 4.412 4.320 -0.283 0.000 0.247 110 K C -2.048 174.490 176.600 -0.105 0.000 0.973 110 K CA -1.364 54.842 56.287 -0.134 0.000 0.828 110 K CB 3.140 35.669 32.500 0.048 0.000 1.272 110 K HN -0.599 7.684 8.250 0.054 0.000 0.439 111 S N 1.439 117.087 115.700 -0.087 0.000 2.779 111 S HA 0.158 4.612 4.470 -0.026 0.000 0.293 111 S C -0.137 174.481 174.600 0.031 0.000 1.150 111 S CA -1.240 56.937 58.200 -0.038 0.000 1.057 111 S CB 1.289 64.442 63.200 -0.079 0.000 1.021 111 S HN 0.053 8.306 8.310 -0.097 0.000 0.485 112 G N 3.867 112.703 108.800 0.059 0.000 2.562 112 G HA2 -0.178 3.820 3.960 0.063 0.000 0.233 112 G HA3 -0.178 3.854 3.960 0.076 -0.026 0.233 112 G C -0.732 174.290 174.900 0.204 0.000 1.266 112 G CA 0.206 45.365 45.100 0.098 0.000 0.852 112 G HN 0.318 8.493 8.290 0.018 0.126 0.581 113 A N 1.419 124.332 122.820 0.155 0.000 1.927 113 A HA -0.275 4.144 4.320 0.165 0.000 0.220 113 A C 0.209 177.953 177.584 0.267 0.000 1.185 113 A CA 1.278 53.419 52.037 0.174 0.000 0.639 113 A CB 0.400 19.463 19.000 0.105 0.000 0.820 113 A HN 0.468 8.685 8.150 0.111 0.000 0.451 114 G N -3.104 105.763 108.800 0.111 0.000 3.152 114 G HA2 -0.170 3.528 3.960 -0.684 0.000 0.666 114 G HA3 -0.170 3.386 3.960 -0.673 0.000 0.666 114 G C -1.207 173.547 174.900 -0.245 0.000 1.205 114 G CA -0.771 44.083 45.100 -0.411 0.000 1.178 114 G HN -0.437 8.209 8.290 0.118 -0.285 0.510 115 T N 6.584 121.070 114.554 -0.113 0.000 2.761 115 T HA -0.061 4.436 4.350 -0.015 -0.156 0.296 115 T C -0.998 173.684 174.700 -0.029 0.000 0.934 115 T CA 0.671 62.759 62.100 -0.020 0.000 1.091 115 T CB 0.858 69.754 68.868 0.045 0.000 0.896 115 T HN 0.427 8.566 8.240 -0.035 0.080 0.515 116 E N 8.926 129.112 120.200 -0.024 0.000 2.289 116 E HA 0.153 4.686 4.350 0.021 -0.170 0.278 116 E C -2.008 174.602 176.600 0.017 0.000 1.032 116 E CA -0.984 55.420 56.400 0.007 0.000 0.854 116 E CB 1.618 31.321 29.700 0.006 0.000 1.046 116 E HN -0.109 8.238 8.360 -0.023 0.000 0.409 117 L N 6.847 128.106 121.223 0.060 0.000 2.289 117 L HA 0.239 4.670 4.340 -0.037 -0.113 0.285 117 L C -1.378 175.505 176.870 0.021 0.000 1.049 117 L CA -0.524 54.328 54.840 0.020 0.000 0.804 117 L CB 2.034 44.127 42.059 0.057 0.000 1.195 117 L HN -0.197 7.995 8.230 0.114 0.106 0.428 118 S N 5.654 121.350 115.700 -0.007 0.000 2.457 118 S HA 0.265 4.741 4.470 0.010 0.000 0.216 118 S C -1.239 173.357 174.600 -0.007 0.000 1.392 118 S CA -1.675 56.524 58.200 -0.002 0.000 1.102 118 S CB -0.289 62.907 63.200 -0.008 0.000 1.114 118 S HN 0.284 8.478 8.310 -0.029 0.099 0.484 119 V N 6.391 126.307 119.914 0.004 0.000 2.421 119 V HA -0.162 3.951 4.120 -0.012 0.000 0.271 119 V C -1.237 174.857 176.094 -0.000 0.000 1.031 119 V CA -0.126 62.174 62.300 -0.000 0.000 1.032 119 V CB 0.545 32.376 31.823 0.013 0.000 1.009 119 V HN 0.106 8.306 8.190 0.017 0.000 0.477 120 R N 8.824 129.319 120.500 -0.007 0.000 2.202 120 R HA 0.085 4.424 4.340 -0.002 0.000 0.334 120 R C -0.633 175.665 176.300 -0.004 0.000 1.036 120 R CA -1.172 54.924 56.100 -0.005 0.000 0.878 120 R CB 0.613 30.907 30.300 -0.009 0.000 1.067 120 R HN 0.695 8.833 8.270 -0.013 0.125 0.457 121 A N 6.689 129.509 122.820 -0.000 0.000 2.639 121 A HA -0.262 4.060 4.320 0.002 0.000 0.229 121 A C -0.985 176.598 177.584 -0.002 0.000 1.062 121 A CA 0.164 52.202 52.037 0.001 0.000 0.761 121 A CB 0.445 19.447 19.000 0.002 0.000 0.988 121 A HN 0.435 8.585 8.150 0.001 0.000 0.510 122 K N 1.287 121.686 120.400 -0.001 0.000 2.542 122 K HA -0.155 4.162 4.320 -0.005 0.000 0.276 122 K C -1.147 175.451 176.600 -0.003 0.000 0.963 122 K CA -0.535 55.750 56.287 -0.003 0.000 0.975 122 K CB -0.673 31.826 32.500 -0.001 0.000 0.901 122 K HN -0.052 8.199 8.250 0.000 0.000 0.506 123 P HA 0.122 4.539 4.420 -0.004 0.000 0.282 123 P C -1.860 175.438 177.300 -0.003 0.000 1.286 123 P CA -0.373 62.725 63.100 -0.004 0.000 0.777 123 P CB 0.283 31.980 31.700 -0.006 0.000 1.184 124 S N -1.235 114.464 115.700 -0.003 0.000 2.632 124 S HA 0.095 4.564 4.470 -0.002 0.000 0.289 124 S C -1.057 173.541 174.600 -0.002 0.000 1.115 124 S CA -0.972 57.227 58.200 -0.002 0.000 0.889 124 S CB 1.706 64.905 63.200 -0.001 0.000 1.116 124 S HN -0.161 8.147 8.310 -0.003 0.000 0.486 125 A N 2.047 124.866 122.820 -0.002 0.000 2.351 125 A HA 0.337 4.656 4.320 -0.002 0.000 0.257 125 A C -1.122 176.461 177.584 -0.002 0.000 1.087 125 A CA -1.095 50.941 52.037 -0.002 0.000 0.798 125 A CB -0.997 18.003 19.000 -0.001 0.000 1.033 125 A HN 0.173 8.322 8.150 -0.001 0.000 0.488 126 P HA 0.038 4.456 4.420 -0.002 0.000 0.273 126 P C -0.824 176.475 177.300 -0.002 0.000 1.250 126 P CA -1.010 62.089 63.100 -0.002 0.000 0.793 126 P CB 1.076 32.775 31.700 -0.002 0.000 1.011 127 V N 0.955 120.869 119.914 -0.001 0.000 2.442 127 V HA -0.216 3.904 4.120 -0.001 0.000 0.272 127 V C -0.911 175.182 176.094 -0.001 0.000 0.989 127 V CA 0.400 62.700 62.300 -0.001 0.000 1.123 127 V CB 0.385 32.207 31.823 -0.001 0.000 1.008 127 V HN 0.058 8.247 8.190 -0.002 0.000 0.469 128 V N 10.463 130.376 119.914 -0.001 0.000 2.387 128 V HA 0.063 4.183 4.120 -0.001 0.000 0.260 128 V C -0.436 175.658 176.094 -0.001 0.000 1.054 128 V CA 0.011 62.311 62.300 -0.001 0.000 0.967 128 V CB 0.341 32.163 31.823 -0.001 0.000 1.036 128 V HN 0.121 8.311 8.190 -0.001 0.000 0.481 129 S N 9.717 125.417 115.700 -0.001 0.000 2.955 129 S HA 0.145 4.615 4.470 -0.001 0.000 0.294 129 S C -0.053 174.547 174.600 -0.001 0.000 1.198 129 S CA -0.811 57.389 58.200 -0.001 0.000 1.008 129 S CB -0.916 62.283 63.200 -0.001 0.000 1.279 129 S HN 0.394 8.703 8.310 -0.001 0.000 0.508 130 G N 4.130 112.930 108.800 -0.000 0.000 2.774 130 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.279 130 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.279 130 G C -0.780 174.120 174.900 -0.000 0.000 1.372 130 G CA -0.156 44.944 45.100 -0.000 0.000 0.913 130 G HN -0.409 7.881 8.290 -0.000 0.000 0.562 131 S N 1.752 117.452 115.700 -0.000 0.000 2.528 131 S HA 0.141 4.611 4.470 -0.001 0.000 0.303 131 S C -0.280 174.320 174.600 -0.001 0.000 1.123 131 S CA -0.224 57.976 58.200 -0.000 0.000 1.138 131 S CB -1.596 61.604 63.200 -0.000 0.000 0.984 131 S HN 0.068 8.378 8.310 -0.000 0.000 0.474 132 G N 4.971 113.771 108.800 -0.001 0.000 2.328 132 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.299 132 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.299 132 G C -3.219 171.681 174.900 -0.001 0.000 1.435 132 G CA -0.183 44.916 45.100 -0.001 0.000 0.865 132 G HN -0.265 8.025 8.290 -0.001 0.000 0.601 133 P HA 0.219 4.638 4.420 -0.001 0.000 0.273 133 P C -0.984 176.315 177.300 -0.001 0.000 1.250 133 P CA -0.809 62.291 63.100 -0.001 0.000 0.793 133 P CB 0.776 32.476 31.700 -0.001 0.000 1.011 134 S N 0.936 116.636 115.700 -0.001 0.000 2.546 134 S HA -0.070 4.399 4.470 -0.001 0.000 0.290 134 S C -0.458 174.142 174.600 -0.001 0.000 1.290 134 S CA 1.387 59.586 58.200 -0.001 0.000 1.069 134 S CB 0.214 63.414 63.200 -0.001 0.000 0.846 134 S HN 0.031 8.340 8.310 -0.001 0.000 0.495 135 S N 3.196 118.895 115.700 -0.001 0.000 2.546 135 S HA 0.128 4.597 4.470 -0.001 0.000 0.274 135 S C -0.222 174.378 174.600 -0.001 0.000 1.121 135 S CA 0.093 58.292 58.200 -0.001 0.000 0.887 135 S CB 2.012 65.212 63.200 -0.001 0.000 1.094 135 S HN -0.022 8.288 8.310 -0.001 0.000 0.474 136 G N 0.000 108.800 108.800 -0.001 0.000 5.446 136 G HA2 0.000 nan 3.960 nan 0.000 0.244 136 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 136 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 136 G HN 0.000 8.290 8.290 -0.001 0.000 0.925