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 1wk0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDEE TKAFEALLSN IVKPVASDIQ ARTVVLTWSP PSSLINGETD DATA SEQUENCE ESSVPELYGY EVLISSTGKD GKYKSVYVGE ETNITLNDLK PAMDYHAKVQ DATA SEQUENCE AEYNSIKGTP SEAEIFTTLS CEPDIPNPPR ISGPSSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.568 117.266 115.700 -0.002 0.000 2.411 2 S HA 0.292 4.760 4.470 -0.002 0.000 0.294 2 S C -0.044 174.556 174.600 -0.000 0.000 1.115 2 S CA -0.258 57.941 58.200 -0.002 0.000 1.071 2 S CB 0.932 64.130 63.200 -0.003 0.000 0.967 2 S HN 0.007 8.316 8.310 -0.003 0.000 0.488 3 S N 5.465 121.166 115.700 0.001 0.000 2.506 3 S HA 0.042 4.513 4.470 0.002 0.000 0.230 3 S C -0.024 174.578 174.600 0.003 0.000 1.066 3 S CA 0.165 58.367 58.200 0.003 0.000 0.940 3 S CB 0.477 63.680 63.200 0.004 0.000 0.818 3 S HN 0.652 8.963 8.310 0.002 0.000 0.518 4 G N 0.619 109.422 108.800 0.004 0.000 2.480 4 G HA2 -0.087 3.875 3.960 0.003 0.000 0.109 4 G HA3 -0.087 3.876 3.960 0.005 0.000 0.109 4 G C -1.492 173.412 174.900 0.007 0.000 1.172 4 G CA -0.677 44.425 45.100 0.005 0.000 1.091 4 G HN -0.107 8.186 8.290 0.004 0.000 0.464 5 S N 2.493 118.198 115.700 0.009 0.000 2.549 5 S HA 0.078 4.556 4.470 0.012 0.000 0.283 5 S C 0.328 174.938 174.600 0.015 0.000 1.320 5 S CA 0.634 58.842 58.200 0.012 0.000 1.058 5 S CB 0.257 63.465 63.200 0.013 0.000 0.882 5 S HN 0.072 8.387 8.310 0.008 0.000 0.498 6 S N 3.744 119.456 115.700 0.020 0.000 2.532 6 S HA 0.079 4.562 4.470 0.022 0.000 0.256 6 S C 0.176 174.798 174.600 0.036 0.000 1.298 6 S CA -0.376 57.839 58.200 0.025 0.000 1.166 6 S CB 0.225 63.438 63.200 0.023 0.000 1.022 6 S HN 0.521 8.843 8.310 0.020 0.000 0.480 7 G N 5.271 114.091 108.800 0.034 0.000 2.290 7 G HA2 -0.330 3.650 3.960 0.033 0.000 0.270 7 G HA3 -0.330 3.657 3.960 0.046 0.000 0.270 7 G C 0.225 175.156 174.900 0.051 0.000 0.891 7 G CA 0.055 45.179 45.100 0.040 0.000 1.321 7 G HN 0.524 8.830 8.290 0.027 0.000 0.425 8 D N 2.568 122.993 120.400 0.042 0.000 2.133 8 D HA -0.374 4.298 4.640 0.054 0.000 0.195 8 D C 1.881 178.215 176.300 0.056 0.000 0.997 8 D CA 2.377 56.406 54.000 0.047 0.000 0.840 8 D CB -0.183 40.637 40.800 0.033 0.000 0.947 8 D HN 0.466 8.855 8.370 0.033 0.000 0.452 9 E N -1.211 119.015 120.200 0.042 0.000 2.197 9 E HA -0.403 3.963 4.350 0.027 0.000 0.205 9 E C 2.404 179.032 176.600 0.048 0.000 1.029 9 E CA 2.927 59.347 56.400 0.034 0.000 0.828 9 E CB -0.502 29.211 29.700 0.021 0.000 0.737 9 E HN 0.507 8.881 8.360 0.035 0.007 0.464 10 E N -2.092 118.157 120.200 0.081 0.000 2.047 10 E HA -0.237 4.149 4.350 0.060 0.000 0.191 10 E C 2.480 179.240 176.600 0.267 0.000 0.987 10 E CA 2.650 59.134 56.400 0.141 0.000 0.799 10 E CB -0.182 29.636 29.700 0.196 0.000 0.752 10 E HN -0.458 7.829 8.360 0.078 0.120 0.449 11 T N 2.304 116.993 114.554 0.225 0.000 2.699 11 T HA -0.401 4.135 4.350 0.311 0.000 0.268 11 T C 1.527 176.344 174.700 0.196 0.000 1.036 11 T CA 4.367 66.602 62.100 0.225 0.000 1.147 11 T CB -0.705 68.230 68.868 0.111 0.000 0.862 11 T HN -0.129 8.117 8.240 0.155 0.087 0.446 12 K N 1.117 121.584 120.400 0.111 0.000 1.991 12 K HA -0.351 4.008 4.320 0.064 0.000 0.212 12 K C 2.169 178.798 176.600 0.048 0.000 1.049 12 K CA 3.517 59.843 56.287 0.066 0.000 0.932 12 K CB -0.102 32.417 32.500 0.033 0.000 0.717 12 K HN -0.339 7.961 8.250 0.094 0.006 0.441 13 A N -1.629 121.191 122.820 -0.001 0.000 1.997 13 A HA -0.256 4.015 4.320 -0.081 0.000 0.221 13 A C 2.440 179.944 177.584 -0.132 0.000 1.172 13 A CA 2.855 54.831 52.037 -0.101 0.000 0.645 13 A CB -0.848 18.036 19.000 -0.194 0.000 0.813 13 A HN -0.628 7.527 8.150 0.008 0.000 0.454 14 F N -2.431 117.513 119.950 -0.009 0.000 2.206 14 F HA -0.306 4.204 4.527 -0.028 0.000 0.298 14 F C 2.323 178.114 175.800 -0.016 0.000 1.090 14 F CA 3.951 61.946 58.000 -0.008 0.000 1.323 14 F CB -0.099 38.919 39.000 0.030 0.000 1.028 14 F HN -0.399 7.881 8.300 0.169 0.122 0.492 15 E N -1.031 119.275 120.200 0.178 0.000 2.204 15 E HA -0.498 3.910 4.350 0.097 0.000 0.195 15 E C 1.905 178.530 176.600 0.043 0.000 0.990 15 E CA 3.320 59.775 56.400 0.093 0.000 0.821 15 E CB -0.332 29.408 29.700 0.066 0.000 0.750 15 E HN 0.001 8.378 8.360 0.188 0.096 0.477 16 A N -1.927 120.905 122.820 0.019 0.000 1.901 16 A HA -0.004 4.312 4.320 -0.006 0.000 0.210 16 A C 0.995 178.557 177.584 -0.036 0.000 1.208 16 A CA 1.640 53.670 52.037 -0.012 0.000 0.644 16 A CB 0.306 19.293 19.000 -0.023 0.000 0.863 16 A HN -0.500 7.542 8.150 0.023 0.122 0.454 17 L N -0.894 120.288 121.223 -0.068 0.000 1.994 17 L HA -0.235 4.037 4.340 -0.112 0.000 0.208 17 L C 1.909 178.699 176.870 -0.134 0.000 1.071 17 L CA 2.525 57.288 54.840 -0.127 0.000 0.745 17 L CB 0.379 42.306 42.059 -0.220 0.000 0.892 17 L HN -0.152 7.924 8.230 -0.069 0.113 0.431 18 L N -3.987 117.190 121.223 -0.076 0.000 2.261 18 L HA -0.367 3.855 4.340 -0.197 0.000 0.216 18 L C 0.974 177.831 176.870 -0.021 0.000 1.114 18 L CA 2.866 57.670 54.840 -0.061 0.000 0.777 18 L CB -0.473 41.629 42.059 0.071 0.000 0.910 18 L HN 0.063 8.181 8.230 0.001 0.114 0.440 19 S N -5.917 109.774 115.700 -0.014 0.000 2.561 19 S HA -0.010 4.596 4.470 -0.000 -0.136 0.245 19 S C -0.180 174.412 174.600 -0.013 0.000 1.001 19 S CA -0.316 57.880 58.200 -0.007 0.000 1.002 19 S CB 0.166 63.363 63.200 -0.004 0.000 0.805 19 S HN -0.238 7.905 8.310 -0.016 0.157 0.458 20 N N 0.682 119.369 118.700 -0.023 0.000 2.351 20 N HA 0.192 4.925 4.740 -0.012 0.000 0.254 20 N C -0.909 174.600 175.510 -0.002 0.000 1.241 20 N CA -0.764 52.275 53.050 -0.019 0.000 0.883 20 N CB 1.094 39.560 38.487 -0.036 0.000 1.202 20 N HN -0.161 8.034 8.380 -0.037 0.163 0.512 21 I N -4.649 115.931 120.570 0.017 0.000 3.502 21 I HA 0.253 4.454 4.170 0.051 0.000 0.302 21 I C -1.394 174.743 176.117 0.033 0.000 1.170 21 I CA -2.119 59.207 61.300 0.045 0.000 0.953 21 I CB 1.126 39.177 38.000 0.086 0.000 1.475 21 I HN -0.601 7.551 8.210 0.014 0.067 0.657 22 V N 0.562 120.504 119.914 0.046 0.000 2.628 22 V HA 0.177 4.315 4.120 0.029 0.000 0.306 22 V C -0.671 175.449 176.094 0.043 0.000 1.045 22 V CA -2.386 59.939 62.300 0.042 0.000 0.905 22 V CB 2.363 34.215 31.823 0.048 0.000 0.997 22 V HN -0.236 7.995 8.190 0.067 0.000 0.436 23 K N 6.928 127.349 120.400 0.035 0.000 2.550 23 K HA -0.025 4.301 4.320 0.010 0.000 0.280 23 K C -1.699 174.942 176.600 0.068 0.000 0.987 23 K CA -0.609 55.700 56.287 0.037 0.000 1.048 23 K CB -1.291 31.239 32.500 0.050 0.000 0.879 23 K HN 0.238 8.507 8.250 0.032 0.000 0.491 24 P HA -0.118 4.456 4.420 0.257 0.000 0.271 24 P C -1.249 176.106 177.300 0.092 0.000 1.216 24 P CA -0.657 62.530 63.100 0.145 0.000 0.771 24 P CB 0.548 32.312 31.700 0.106 0.000 0.864 25 V N 3.803 123.763 119.914 0.076 0.000 2.539 25 V HA 0.080 4.211 4.120 0.018 0.000 0.292 25 V C -0.896 175.166 176.094 -0.054 0.000 1.045 25 V CA -1.359 60.949 62.300 0.013 0.000 0.945 25 V CB 1.475 33.301 31.823 0.004 0.000 0.993 25 V HN 0.612 8.768 8.190 0.110 0.100 0.464 26 A N 5.946 128.701 122.820 -0.109 0.000 2.276 26 A HA 0.420 4.705 4.320 -0.277 -0.131 0.316 26 A C -1.203 176.296 177.584 -0.141 0.000 1.229 26 A CA -0.817 51.080 52.037 -0.234 0.000 0.851 26 A CB 1.208 19.940 19.000 -0.446 0.000 1.165 26 A HN 0.276 8.390 8.150 -0.060 0.000 0.513 27 S N 3.494 119.110 115.700 -0.140 0.000 2.697 27 S HA 0.226 4.655 4.470 -0.068 0.000 0.289 27 S C -0.730 173.821 174.600 -0.081 0.000 1.149 27 S CA -1.102 57.045 58.200 -0.088 0.000 0.850 27 S CB 2.744 65.900 63.200 -0.073 0.000 1.151 27 S HN 0.489 8.587 8.310 -0.172 0.109 0.491 28 D N -0.070 120.299 120.400 -0.053 0.000 2.755 28 D HA -0.369 4.254 4.640 -0.028 0.000 0.228 28 D C -1.207 175.072 176.300 -0.036 0.000 1.172 28 D CA 1.474 55.450 54.000 -0.039 0.000 0.630 28 D CB -0.402 40.373 40.800 -0.042 0.000 1.040 28 D HN 0.410 8.753 8.370 -0.046 0.000 0.418 29 I N -2.279 118.269 120.570 -0.036 0.000 2.826 29 I HA -0.345 3.802 4.170 -0.038 0.000 0.295 29 I C -0.854 175.274 176.117 0.018 0.000 1.213 29 I CA 1.779 63.071 61.300 -0.013 0.000 1.436 29 I CB -0.242 37.772 38.000 0.023 0.000 1.348 29 I HN -0.194 7.961 8.210 -0.040 0.031 0.570 30 Q N 6.206 126.028 119.800 0.036 0.000 3.017 30 Q HA 0.275 4.635 4.340 0.034 0.000 0.299 30 Q C 0.379 176.420 176.000 0.069 0.000 1.046 30 Q CA -1.371 54.457 55.803 0.042 0.000 0.821 30 Q CB 3.021 31.776 28.738 0.030 0.000 1.481 30 Q HN 0.519 8.725 8.270 0.041 0.089 0.494 31 A N 0.039 122.894 122.820 0.058 0.000 1.870 31 A HA -0.330 4.215 4.320 0.063 -0.187 0.219 31 A C 0.842 178.484 177.584 0.097 0.000 1.286 31 A CA 3.346 55.422 52.037 0.066 0.000 0.682 31 A CB -0.013 19.017 19.000 0.048 0.000 0.844 31 A HN 0.589 8.765 8.150 0.044 0.000 0.460 32 R N -6.087 114.469 120.500 0.093 0.000 2.369 32 R HA 0.042 4.478 4.340 0.159 0.000 0.210 32 R C -1.063 175.316 176.300 0.130 0.000 0.881 32 R CA 0.227 56.399 56.100 0.120 0.000 1.031 32 R CB 1.078 31.429 30.300 0.085 0.000 1.184 32 R HN 0.260 8.574 8.270 0.072 0.000 0.581 33 T N -3.681 110.926 114.554 0.089 0.000 2.909 33 T HA 0.506 5.120 4.350 0.077 -0.218 0.286 33 T C -1.148 173.578 174.700 0.043 0.000 1.002 33 T CA -1.943 60.196 62.100 0.065 0.000 1.074 33 T CB 2.486 71.377 68.868 0.039 0.000 0.984 33 T HN -0.833 7.451 8.240 0.073 0.000 0.495 34 V N -3.047 116.867 119.914 0.000 0.000 3.178 34 V HA 0.484 4.572 4.120 -0.055 0.000 0.302 34 V C -2.622 173.410 176.094 -0.105 0.000 1.262 34 V CA -1.969 60.287 62.300 -0.074 0.000 1.030 34 V CB 3.924 35.636 31.823 -0.184 0.000 1.074 34 V HN -0.313 7.881 8.190 0.006 0.000 0.438 35 V N 1.656 121.494 119.914 -0.126 0.000 2.304 35 V HA 0.059 4.114 4.120 -0.108 0.000 0.269 35 V C -1.650 174.360 176.094 -0.139 0.000 1.036 35 V CA -0.159 62.069 62.300 -0.119 0.000 0.840 35 V CB 0.480 32.244 31.823 -0.099 0.000 1.036 35 V HN 0.313 8.425 8.190 -0.130 0.000 0.466 36 L N 10.600 131.757 121.223 -0.109 0.000 2.257 36 L HA 0.808 5.325 4.340 -0.082 -0.227 0.290 36 L C -1.523 175.341 176.870 -0.010 0.000 1.044 36 L CA -1.514 53.309 54.840 -0.029 0.000 0.810 36 L CB 2.104 44.210 42.059 0.078 0.000 1.193 36 L HN 0.519 8.690 8.230 -0.098 0.000 0.425 37 T N 9.171 123.707 114.554 -0.029 0.000 2.792 37 T HA 0.476 4.586 4.350 -0.399 0.000 0.280 37 T C -1.111 173.586 174.700 -0.004 0.000 0.990 37 T CA -0.680 61.324 62.100 -0.161 0.000 0.960 37 T CB 0.951 69.719 68.868 -0.166 0.000 0.939 37 T HN 0.626 8.856 8.240 -0.017 0.000 0.439 38 W N 5.373 126.589 121.300 -0.140 0.000 2.950 38 W HA 0.345 4.938 4.660 -0.112 0.000 0.340 38 W C -2.312 174.104 176.519 -0.172 0.000 1.139 38 W CA -1.916 55.337 57.345 -0.154 0.000 1.188 38 W CB 2.038 31.383 29.460 -0.193 0.000 1.426 38 W HN -0.298 7.382 8.180 -0.832 0.000 0.531 39 S N 1.176 116.927 115.700 0.085 0.000 2.654 39 S HA 0.402 4.827 4.470 -0.074 0.000 0.283 39 S C -1.234 173.431 174.600 0.108 0.000 1.180 39 S CA -1.898 56.315 58.200 0.022 0.000 1.021 39 S CB 1.118 64.334 63.200 0.026 0.000 1.018 39 S HN 0.291 8.693 8.310 0.153 0.000 0.532 40 P HA 0.307 4.952 4.420 0.374 0.000 0.272 40 P C -1.301 176.097 177.300 0.163 0.000 1.240 40 P CA -1.562 61.688 63.100 0.251 0.000 0.791 40 P CB -0.788 31.099 31.700 0.312 0.000 0.978 41 P HA -0.052 4.470 4.420 0.026 -0.087 0.272 41 P C -0.869 176.430 177.300 -0.002 0.000 1.230 41 P CA -0.656 62.447 63.100 0.005 0.000 0.788 41 P CB 0.817 32.432 31.700 -0.143 0.000 0.949 42 S N 1.847 117.539 115.700 -0.013 0.000 2.438 42 S HA 0.144 4.620 4.470 0.009 0.000 0.293 42 S C -0.723 173.857 174.600 -0.034 0.000 1.141 42 S CA -0.595 57.600 58.200 -0.008 0.000 1.080 42 S CB 0.767 63.966 63.200 -0.002 0.000 0.978 42 S HN -0.268 8.033 8.310 -0.015 0.000 0.479 43 S N 4.728 120.410 115.700 -0.030 0.000 2.510 43 S HA -0.003 4.418 4.470 -0.082 0.000 0.279 43 S C 0.695 175.268 174.600 -0.044 0.000 1.284 43 S CA 0.270 58.439 58.200 -0.053 0.000 1.059 43 S CB 0.532 63.706 63.200 -0.043 0.000 0.901 43 S HN 0.404 8.709 8.310 -0.008 0.000 0.491 44 L N 5.176 126.367 121.223 -0.054 0.000 2.653 44 L HA 0.233 4.555 4.340 -0.031 0.000 0.231 44 L C 0.659 177.503 176.870 -0.043 0.000 1.153 44 L CA -0.005 54.811 54.840 -0.041 0.000 0.933 44 L CB -0.379 41.657 42.059 -0.038 0.000 1.175 44 L HN 0.540 8.728 8.230 -0.070 0.000 0.473 45 I N -0.336 120.202 120.570 -0.053 0.000 2.623 45 I HA -0.360 3.777 4.170 -0.054 0.000 0.261 45 I C 0.662 176.758 176.117 -0.034 0.000 1.204 45 I CA 0.979 62.248 61.300 -0.051 0.000 1.444 45 I CB -0.441 37.523 38.000 -0.059 0.000 1.094 45 I HN -0.359 7.725 8.210 -0.060 0.089 0.451 46 N N -2.999 115.685 118.700 -0.028 0.000 2.818 46 N HA -0.349 4.381 4.740 -0.017 0.000 0.250 46 N C -0.265 175.235 175.510 -0.017 0.000 1.108 46 N CA 0.693 53.732 53.050 -0.020 0.000 0.745 46 N CB -0.636 37.840 38.487 -0.018 0.000 1.104 46 N HN 0.049 8.347 8.380 -0.029 0.065 0.557 47 G N -5.144 103.645 108.800 -0.019 0.000 2.212 47 G HA2 -0.439 3.512 3.960 -0.015 0.000 0.266 47 G HA3 -0.439 3.514 3.960 -0.012 0.000 0.266 47 G C 0.035 174.925 174.900 -0.016 0.000 0.978 47 G CA 0.621 45.712 45.100 -0.015 0.000 0.632 47 G HN 0.167 8.415 8.290 -0.022 0.029 0.537 48 E N -0.653 119.535 120.200 -0.019 0.000 2.301 48 E HA -0.311 4.030 4.350 -0.015 0.000 0.202 48 E C -0.290 176.298 176.600 -0.019 0.000 1.017 48 E CA 1.695 58.084 56.400 -0.018 0.000 0.831 48 E CB 0.147 29.835 29.700 -0.021 0.000 0.742 48 E HN -0.306 7.927 8.360 -0.021 0.114 0.491 49 T N -2.714 111.826 114.554 -0.023 0.000 2.924 49 T HA 0.127 4.466 4.350 -0.018 0.000 0.291 49 T C -1.274 173.415 174.700 -0.018 0.000 1.045 49 T CA -1.999 60.088 62.100 -0.023 0.000 1.015 49 T CB 1.074 69.921 68.868 -0.034 0.000 1.103 49 T HN -0.810 7.353 8.240 -0.026 0.061 0.496 50 D N 2.595 122.987 120.400 -0.013 0.000 2.341 50 D HA -0.211 4.425 4.640 -0.007 0.000 0.233 50 D C 0.689 176.985 176.300 -0.008 0.000 1.270 50 D CA 1.117 55.112 54.000 -0.009 0.000 0.883 50 D CB 1.381 42.177 40.800 -0.006 0.000 1.207 50 D HN 0.171 8.533 8.370 -0.013 0.000 0.471 51 E N 0.991 121.189 120.200 -0.003 0.000 2.216 51 E HA -0.051 4.299 4.350 0.001 0.000 0.192 51 E C 0.847 177.450 176.600 0.005 0.000 0.973 51 E CA 1.561 57.962 56.400 0.002 0.000 0.851 51 E CB 0.503 30.206 29.700 0.004 0.000 0.804 51 E HN 0.165 8.524 8.360 -0.002 0.000 0.477 52 S N -1.510 114.192 115.700 0.004 0.000 2.699 52 S HA 0.051 4.527 4.470 0.009 0.000 0.251 52 S C -0.151 174.450 174.600 0.002 0.000 1.179 52 S CA -0.565 57.638 58.200 0.005 0.000 1.200 52 S CB -0.639 62.564 63.200 0.005 0.000 0.848 52 S HN 0.039 8.350 8.310 0.002 0.000 0.472 53 S N 1.471 117.170 115.700 -0.003 0.000 2.891 53 S HA 0.021 4.488 4.470 -0.004 0.000 0.247 53 S C -0.403 174.185 174.600 -0.020 0.000 1.063 53 S CA 0.414 58.608 58.200 -0.009 0.000 0.857 53 S CB 0.935 64.127 63.200 -0.013 0.000 0.800 53 S HN -0.817 7.388 8.310 -0.002 0.104 0.540 54 V N 0.453 120.356 119.914 -0.019 0.000 2.681 54 V HA -0.119 3.969 4.120 -0.054 0.000 0.306 54 V C -1.601 174.464 176.094 -0.049 0.000 1.077 54 V CA -1.088 61.201 62.300 -0.018 0.000 1.224 54 V CB 0.122 31.970 31.823 0.042 0.000 0.879 54 V HN -0.642 7.540 8.190 -0.013 0.000 0.494 55 P HA 0.069 4.393 4.420 -0.161 0.000 0.272 55 P C -0.786 176.171 177.300 -0.572 0.000 1.223 55 P CA -0.004 62.894 63.100 -0.338 0.000 0.784 55 P CB 0.805 32.113 31.700 -0.653 0.000 0.923 56 E N -0.996 119.007 120.200 -0.329 0.000 2.693 56 E HA 0.000 4.184 4.350 -0.277 0.000 0.214 56 E C -1.074 175.456 176.600 -0.115 0.000 0.990 56 E CA -0.252 56.020 56.400 -0.212 0.000 1.047 56 E CB 0.018 29.718 29.700 -0.000 0.000 1.039 56 E HN 0.228 8.493 8.360 -0.159 0.000 0.475 57 L N -1.303 119.836 121.223 -0.139 0.000 2.791 57 L HA 0.180 4.546 4.340 0.044 0.000 0.239 57 L C -0.645 176.215 176.870 -0.016 0.000 1.203 57 L CA -1.620 53.220 54.840 -0.001 0.000 1.002 57 L CB -1.333 40.731 42.059 0.009 0.000 1.295 57 L HN -0.242 7.819 8.230 -0.174 0.065 0.504 58 Y N -0.333 120.054 120.300 0.145 0.000 2.853 58 Y HA -0.243 4.436 4.550 0.215 0.000 0.365 58 Y C 1.333 176.857 175.900 -0.626 0.000 1.310 58 Y CA 0.005 58.020 58.100 -0.142 0.000 1.703 58 Y CB -1.868 36.429 38.460 -0.273 0.000 1.238 58 Y HN -0.558 7.407 8.280 -0.375 0.090 0.510 59 G N 3.764 112.448 108.800 -0.193 0.000 2.209 59 G HA2 -0.233 3.855 3.960 -0.069 0.000 0.271 59 G HA3 -0.233 3.655 3.960 -0.120 0.000 0.271 59 G C -1.495 173.297 174.900 -0.179 0.000 1.111 59 G CA 0.280 45.286 45.100 -0.157 0.000 1.092 59 G HN -0.052 8.173 8.290 -0.108 0.000 0.416 60 Y N 5.526 125.954 120.300 0.214 0.000 2.326 60 Y HA 0.444 5.253 4.550 0.009 -0.254 0.337 60 Y C -1.210 174.712 175.900 0.037 0.000 1.023 60 Y CA -1.379 56.773 58.100 0.086 0.000 1.143 60 Y CB 1.512 40.043 38.460 0.118 0.000 1.183 60 Y HN 0.669 9.086 8.280 0.228 0.000 0.485 61 E N 3.190 123.437 120.200 0.077 0.000 2.158 61 E HA 0.505 5.076 4.350 0.135 -0.140 0.271 61 E C -1.177 175.420 176.600 -0.004 0.000 0.911 61 E CA -2.246 54.190 56.400 0.061 0.000 0.767 61 E CB 3.569 33.287 29.700 0.030 0.000 1.120 61 E HN 0.548 8.934 8.360 0.044 0.000 0.405 62 V N 7.429 127.384 119.914 0.068 0.000 2.432 62 V HA 0.269 4.530 4.120 -0.060 -0.177 0.271 62 V C -1.124 175.046 176.094 0.127 0.000 1.046 62 V CA 0.333 62.661 62.300 0.048 0.000 0.945 62 V CB 0.100 31.988 31.823 0.108 0.000 0.992 62 V HN -0.056 8.246 8.190 0.187 0.000 0.471 63 L N 7.074 128.389 121.223 0.153 0.000 2.325 63 L HA 0.866 5.543 4.340 0.236 -0.196 0.278 63 L C -0.671 176.432 176.870 0.389 0.000 1.023 63 L CA -1.600 53.407 54.840 0.278 0.000 0.811 63 L CB 2.012 44.241 42.059 0.283 0.000 1.249 63 L HN 0.789 8.976 8.230 0.108 0.108 0.431 64 I N -4.979 115.776 120.570 0.310 0.000 2.802 64 I HA 0.894 5.408 4.170 0.252 -0.193 0.298 64 I C -1.456 174.585 176.117 -0.126 0.000 1.176 64 I CA -1.733 59.678 61.300 0.185 0.000 1.025 64 I CB 4.662 42.826 38.000 0.272 0.000 1.243 64 I HN 0.393 8.758 8.210 0.259 0.000 0.424 65 S N 4.141 119.674 115.700 -0.278 0.000 2.130 65 S HA 0.560 4.916 4.470 -0.327 -0.082 0.165 65 S C 0.908 175.386 174.600 -0.203 0.000 1.677 65 S CA -1.577 56.392 58.200 -0.386 0.000 1.227 65 S CB 0.163 62.916 63.200 -0.745 0.000 1.115 65 S HN -0.234 8.012 8.310 -0.106 0.000 0.452 66 S N 2.648 118.181 115.700 -0.279 0.000 2.421 66 S HA -0.333 3.770 4.470 -0.612 0.000 0.239 66 S C 0.873 175.376 174.600 -0.161 0.000 1.054 66 S CA 2.393 60.367 58.200 -0.376 0.000 1.035 66 S CB 0.020 62.973 63.200 -0.413 0.000 0.840 66 S HN 0.327 8.463 8.310 -0.289 0.000 0.475 67 T N 0.969 115.446 114.554 -0.129 0.000 2.735 67 T HA 0.057 4.370 4.350 -0.063 0.000 0.256 67 T C -0.007 174.672 174.700 -0.035 0.000 1.042 67 T CA 2.287 64.342 62.100 -0.075 0.000 1.147 67 T CB 0.865 69.689 68.868 -0.074 0.000 0.865 67 T HN 0.043 8.142 8.240 -0.159 0.045 0.421 68 G N -2.343 106.421 108.800 -0.059 0.000 2.368 68 G HA2 0.184 4.202 3.960 0.097 0.000 0.293 68 G HA3 0.184 4.141 3.960 -0.005 0.000 0.293 68 G C -1.614 173.225 174.900 -0.103 0.000 1.467 68 G CA -0.073 45.020 45.100 -0.012 0.000 0.804 68 G HN -0.779 7.436 8.290 -0.125 0.000 0.535 69 K N -3.590 116.742 120.400 -0.115 0.000 2.439 69 K HA -0.123 4.178 4.320 -0.032 0.000 0.197 69 K C -0.098 176.536 176.600 0.057 0.000 1.041 69 K CA 1.306 57.553 56.287 -0.066 0.000 0.970 69 K CB 0.009 32.344 32.500 -0.275 0.000 0.773 69 K HN 0.210 8.375 8.250 -0.141 0.000 0.479 70 D N -1.367 119.030 120.400 -0.004 0.000 2.738 70 D HA 0.087 4.757 4.640 0.051 0.000 0.246 70 D C -0.384 175.929 176.300 0.023 0.000 1.270 70 D CA 0.076 54.089 54.000 0.022 0.000 0.833 70 D CB -1.056 39.742 40.800 -0.002 0.000 1.040 70 D HN -0.284 7.992 8.370 -0.040 0.069 0.487 71 G N 0.071 108.886 108.800 0.025 0.000 3.190 71 G HA2 0.149 4.119 3.960 0.016 0.000 0.191 71 G HA3 0.149 4.092 3.960 -0.028 0.000 0.191 71 G C -1.766 173.163 174.900 0.048 0.000 1.523 71 G CA 0.261 45.366 45.100 0.009 0.000 0.842 71 G HN -0.709 7.516 8.290 0.031 0.083 0.782 72 K N 1.252 121.652 120.400 -0.001 0.000 2.316 72 K HA 0.309 4.717 4.320 0.147 0.000 0.251 72 K C -1.746 174.854 176.600 -0.000 0.000 0.934 72 K CA -0.642 55.679 56.287 0.057 0.000 0.802 72 K CB 1.992 34.508 32.500 0.027 0.000 1.171 72 K HN 0.050 8.263 8.250 -0.061 0.000 0.426 73 Y N 0.459 120.768 120.300 0.015 0.000 2.342 73 Y HA 0.201 4.934 4.550 0.036 -0.161 0.334 73 Y C -0.133 175.781 175.900 0.023 0.000 1.067 73 Y CA -0.365 57.751 58.100 0.027 0.000 1.128 73 Y CB 1.977 40.456 38.460 0.031 0.000 1.200 73 Y HN 0.129 8.613 8.280 0.340 0.000 0.464 74 K N 3.914 124.394 120.400 0.134 0.000 2.259 74 K HA 0.373 4.745 4.320 0.087 0.000 0.249 74 K C -1.185 175.484 176.600 0.115 0.000 0.942 74 K CA -1.512 54.830 56.287 0.092 0.000 0.816 74 K CB 3.459 35.979 32.500 0.034 0.000 1.155 74 K HN 0.699 8.899 8.250 0.095 0.107 0.428 75 S N 4.041 119.795 115.700 0.090 0.000 2.513 75 S HA 0.272 4.982 4.470 0.117 -0.171 0.276 75 S C 0.741 175.400 174.600 0.098 0.000 1.254 75 S CA -1.129 57.127 58.200 0.094 0.000 1.053 75 S CB 0.204 63.441 63.200 0.061 0.000 0.958 75 S HN 0.265 8.617 8.310 0.070 0.000 0.491 76 V N 3.806 123.804 119.914 0.140 0.000 3.151 76 V HA 0.263 4.457 4.120 0.122 0.000 0.241 76 V C -1.007 175.219 176.094 0.221 0.000 1.173 76 V CA 0.186 62.583 62.300 0.161 0.000 1.154 76 V CB 1.501 33.434 31.823 0.184 0.000 0.898 76 V HN 0.161 8.446 8.190 0.159 0.000 0.473 77 Y N 0.031 120.381 120.300 0.085 0.000 2.597 77 Y HA 0.310 4.909 4.550 0.082 0.000 0.340 77 Y C -2.795 173.159 175.900 0.091 0.000 1.097 77 Y CA -0.375 57.782 58.100 0.094 0.000 1.037 77 Y CB 3.530 42.066 38.460 0.127 0.000 1.305 77 Y HN -0.724 7.717 8.280 0.269 0.000 0.463 78 V N 3.638 123.066 119.914 -0.809 0.000 2.697 78 V HA 0.572 4.869 4.120 -0.010 -0.183 0.296 78 V C -1.843 173.886 176.094 -0.608 0.000 1.140 78 V CA -0.516 61.538 62.300 -0.411 0.000 0.921 78 V CB 2.784 34.495 31.823 -0.187 0.000 1.036 78 V HN 0.143 7.359 8.190 -1.623 0.000 0.438 79 G N 6.148 114.927 108.800 -0.034 0.000 2.706 79 G HA2 0.488 4.440 3.960 -0.013 0.000 0.307 79 G HA3 0.488 4.626 3.960 0.297 0.000 0.307 79 G C -1.992 173.114 174.900 0.342 0.000 1.307 79 G CA 0.254 45.445 45.100 0.151 0.000 0.790 79 G HN -0.081 8.406 8.290 0.328 0.000 0.503 80 E N -0.894 119.490 120.200 0.307 0.000 2.290 80 E HA 0.191 4.705 4.350 0.272 0.000 0.197 80 E C 0.622 177.498 176.600 0.460 0.000 0.948 80 E CA 0.016 56.599 56.400 0.305 0.000 0.895 80 E CB 0.875 30.661 29.700 0.143 0.000 0.865 80 E HN 0.302 8.816 8.360 0.256 0.000 0.486 81 E N -1.558 118.852 120.200 0.350 0.000 2.492 81 E HA -0.193 4.234 4.350 0.130 0.000 0.266 81 E C 0.690 177.352 176.600 0.104 0.000 1.187 81 E CA 0.952 57.465 56.400 0.187 0.000 1.036 81 E CB 0.572 30.327 29.700 0.092 0.000 0.994 81 E HN 0.047 8.604 8.360 0.328 0.000 0.468 82 T N -6.572 107.789 114.554 -0.321 0.000 3.033 82 T HA -0.100 3.479 4.350 -1.286 0.000 0.248 82 T C -0.400 173.248 174.700 -1.753 0.000 1.040 82 T CA 1.250 62.709 62.100 -1.068 0.000 1.133 82 T CB 0.763 69.213 68.868 -0.697 0.000 0.895 82 T HN -0.044 8.053 8.240 -0.238 0.000 0.465 83 N N 2.658 120.827 118.700 -0.884 0.000 2.400 83 N HA 0.540 4.959 4.740 -0.855 -0.192 0.288 83 N C -1.137 174.096 175.510 -0.462 0.000 1.024 83 N CA -0.432 52.211 53.050 -0.680 0.000 0.894 83 N CB 2.289 40.543 38.487 -0.389 0.000 1.173 83 N HN -0.631 7.416 8.380 -0.554 0.000 0.487 84 I N 0.140 120.488 120.570 -0.371 0.000 2.913 84 I HA 0.478 4.469 4.170 -0.299 0.000 0.302 84 I C -2.092 173.903 176.117 -0.203 0.000 1.246 84 I CA -1.421 59.676 61.300 -0.339 0.000 1.010 84 I CB 3.889 41.456 38.000 -0.723 0.000 1.259 84 I HN 0.483 8.497 8.210 -0.326 0.000 0.434 85 T N 5.557 120.013 114.554 -0.164 0.000 2.795 85 T HA 0.711 5.234 4.350 -0.079 -0.220 0.282 85 T C -0.539 174.147 174.700 -0.024 0.000 0.980 85 T CA -0.380 61.674 62.100 -0.076 0.000 1.012 85 T CB 1.038 69.880 68.868 -0.042 0.000 0.936 85 T HN -0.094 8.040 8.240 -0.177 0.000 0.457 86 L N 6.599 127.827 121.223 0.009 0.000 2.439 86 L HA 0.165 4.569 4.340 0.105 0.000 0.261 86 L C -1.315 175.610 176.870 0.092 0.000 1.153 86 L CA -0.028 54.859 54.840 0.079 0.000 0.808 86 L CB 1.179 43.306 42.059 0.113 0.000 1.126 86 L HN 0.236 8.455 8.230 -0.019 0.000 0.460 87 N N -1.765 117.004 118.700 0.115 0.000 2.732 87 N HA 0.031 4.826 4.740 0.091 0.000 0.259 87 N C -1.899 173.666 175.510 0.093 0.000 1.402 87 N CA -0.418 52.690 53.050 0.096 0.000 0.829 87 N CB 3.116 41.653 38.487 0.084 0.000 1.495 87 N HN -0.333 8.128 8.380 0.134 0.000 0.511 88 D N -4.238 116.205 120.400 0.071 0.000 2.800 88 D HA -0.326 4.338 4.640 0.040 0.000 0.232 88 D C -1.140 175.186 176.300 0.043 0.000 1.137 88 D CA 1.222 55.252 54.000 0.050 0.000 0.718 88 D CB -1.703 39.123 40.800 0.044 0.000 1.084 88 D HN 0.330 8.740 8.370 0.066 0.000 0.432 89 L N -3.903 117.362 121.223 0.071 0.000 2.440 89 L HA -0.039 4.298 4.340 -0.004 0.000 0.262 89 L C -0.809 176.079 176.870 0.029 0.000 1.072 89 L CA -0.582 54.298 54.840 0.067 0.000 0.798 89 L CB 1.248 43.444 42.059 0.228 0.000 1.307 89 L HN -0.841 7.427 8.230 0.089 0.015 0.475 90 K N 0.142 120.536 120.400 -0.010 0.000 2.307 90 K HA 0.431 4.753 4.320 0.004 0.000 0.263 90 K C -2.317 174.338 176.600 0.090 0.000 0.973 90 K CA -3.338 52.946 56.287 -0.004 0.000 0.846 90 K CB 0.634 33.075 32.500 -0.098 0.000 1.100 90 K HN 0.129 8.335 8.250 -0.073 0.000 0.438 91 P HA -0.117 4.582 4.420 0.110 -0.212 0.272 91 P C -0.277 177.062 177.300 0.066 0.000 1.240 91 P CA -0.581 62.568 63.100 0.081 0.000 0.791 91 P CB 0.817 32.549 31.700 0.055 0.000 0.978 92 A N -1.052 121.803 122.820 0.058 0.000 2.748 92 A HA -0.371 4.065 4.320 0.030 -0.098 0.297 92 A C -0.998 176.611 177.584 0.040 0.000 1.508 92 A CA 1.333 53.392 52.037 0.037 0.000 0.799 92 A CB -1.204 17.810 19.000 0.024 0.000 1.011 92 A HN 0.467 8.530 8.150 0.062 0.123 0.500 93 M N -3.159 116.486 119.600 0.074 0.000 2.727 93 M HA 0.253 4.762 4.480 0.050 0.000 0.300 93 M C -2.794 173.541 176.300 0.059 0.000 1.246 93 M CA -0.982 54.377 55.300 0.098 0.000 0.835 93 M CB 4.232 36.921 32.600 0.149 0.000 1.755 93 M HN -0.885 7.450 8.290 0.098 0.014 0.473 94 D N 0.318 120.752 120.400 0.056 0.000 2.736 94 D HA 0.375 4.760 4.640 -0.424 0.000 0.243 94 D C -1.365 174.878 176.300 -0.095 0.000 1.304 94 D CA -0.968 52.932 54.000 -0.167 0.000 0.934 94 D CB 1.624 42.331 40.800 -0.155 0.000 1.382 94 D HN 0.148 8.579 8.370 0.100 0.000 0.571 95 Y N 0.264 120.265 120.300 -0.497 0.000 2.677 95 Y HA 0.316 4.719 4.550 -0.245 0.000 0.334 95 Y C -2.603 172.975 175.900 -0.536 0.000 1.154 95 Y CA -2.722 55.133 58.100 -0.408 0.000 1.070 95 Y CB 0.916 39.190 38.460 -0.309 0.000 1.294 95 Y HN -0.490 6.988 8.280 -1.337 0.000 0.475 96 H N -0.874 118.158 119.070 -0.062 0.000 2.525 96 H HA 0.308 4.990 4.556 -0.024 -0.141 0.340 96 H C -0.929 174.506 175.328 0.179 0.000 1.168 96 H CA -1.200 54.860 56.048 0.020 0.000 1.247 96 H CB 2.882 32.693 29.762 0.081 0.000 1.568 96 H HN 0.505 8.934 8.280 0.250 0.000 0.536 97 A N -2.021 121.042 122.820 0.404 0.000 2.515 97 A HA 1.110 5.905 4.320 0.443 -0.209 0.296 97 A C -1.802 175.963 177.584 0.303 0.000 1.094 97 A CA -1.694 50.590 52.037 0.412 0.000 0.718 97 A CB 3.852 23.137 19.000 0.474 0.000 1.307 97 A HN -0.395 7.966 8.150 0.373 0.012 0.408 98 K N -1.625 118.908 120.400 0.220 0.000 2.556 98 K HA 0.447 4.801 4.320 0.056 0.000 0.274 98 K C -2.487 174.089 176.600 -0.041 0.000 0.966 98 K CA -0.446 55.884 56.287 0.072 0.000 0.865 98 K CB 5.587 38.100 32.500 0.023 0.000 1.444 98 K HN 0.329 8.726 8.250 0.246 0.000 0.433 99 V N 1.458 121.288 119.914 -0.142 0.000 2.483 99 V HA 0.690 4.905 4.120 -0.258 -0.249 0.297 99 V C -2.145 173.855 176.094 -0.157 0.000 1.027 99 V CA -2.920 59.209 62.300 -0.284 0.000 0.855 99 V CB 2.821 34.223 31.823 -0.701 0.000 0.995 99 V HN 0.157 8.281 8.190 -0.109 0.000 0.424 100 Q N 8.532 128.282 119.800 -0.084 0.000 2.274 100 Q HA 0.345 4.675 4.340 -0.017 0.000 0.260 100 Q C -2.174 173.857 176.000 0.052 0.000 0.974 100 Q CA -2.099 53.693 55.803 -0.018 0.000 0.876 100 Q CB 3.986 32.703 28.738 -0.034 0.000 1.297 100 Q HN 0.171 8.387 8.270 -0.090 0.000 0.446 101 A N 4.594 127.456 122.820 0.070 0.000 2.312 101 A HA 0.498 4.962 4.320 -0.038 -0.167 0.326 101 A C -2.050 175.542 177.584 0.013 0.000 1.172 101 A CA -1.532 50.526 52.037 0.034 0.000 0.821 101 A CB 2.413 21.454 19.000 0.068 0.000 1.166 101 A HN 0.648 8.828 8.150 0.051 0.000 0.493 102 E N 4.328 124.527 120.200 -0.001 0.000 2.287 102 E HA 0.755 5.360 4.350 0.041 -0.231 0.274 102 E C -2.395 174.234 176.600 0.048 0.000 0.896 102 E CA -1.208 55.202 56.400 0.017 0.000 0.788 102 E CB 3.287 32.968 29.700 -0.031 0.000 1.244 102 E HN -0.045 8.277 8.360 -0.063 0.000 0.408 103 Y N 6.928 127.179 120.300 -0.082 0.000 2.470 103 Y HA 0.208 4.680 4.550 -0.130 0.000 0.341 103 Y C -1.124 174.521 175.900 -0.426 0.000 1.021 103 Y CA -0.190 57.806 58.100 -0.174 0.000 1.025 103 Y CB 3.921 42.390 38.460 0.015 0.000 1.266 103 Y HN -0.224 8.107 8.280 0.084 0.000 0.448 104 N N 6.514 125.116 118.700 -0.164 0.000 2.758 104 N HA -0.395 4.259 4.740 -0.143 0.000 0.248 104 N C -0.422 174.991 175.510 -0.162 0.000 1.076 104 N CA 0.491 53.441 53.050 -0.168 0.000 0.696 104 N CB -0.811 37.501 38.487 -0.292 0.000 0.979 104 N HN 0.607 8.709 8.380 -0.463 0.000 0.550 105 S N -6.623 108.991 115.700 -0.143 0.000 3.561 105 S HA -0.373 4.041 4.470 -0.093 0.000 0.318 105 S C -0.994 173.560 174.600 -0.076 0.000 1.181 105 S CA 1.849 59.990 58.200 -0.097 0.000 0.916 105 S CB -0.651 62.504 63.200 -0.076 0.000 0.966 105 S HN -0.119 8.116 8.310 -0.174 -0.029 0.550 106 I N 0.748 121.266 120.570 -0.087 0.000 2.405 106 I HA 0.031 4.185 4.170 -0.026 0.000 0.280 106 I C -1.822 174.290 176.117 -0.008 0.000 1.027 106 I CA -0.976 60.299 61.300 -0.043 0.000 1.161 106 I CB 0.705 38.676 38.000 -0.049 0.000 1.300 106 I HN 0.052 8.230 8.210 -0.114 -0.036 0.463 107 K N 6.929 127.325 120.400 -0.007 0.000 2.285 107 K HA 0.083 4.408 4.320 -0.001 -0.006 0.286 107 K C 0.007 176.612 176.600 0.009 0.000 1.072 107 K CA -0.144 56.142 56.287 -0.003 0.000 0.913 107 K CB 0.400 32.891 32.500 -0.015 0.000 1.067 107 K HN 0.403 8.567 8.250 -0.013 0.078 0.479 108 G N 4.797 113.608 108.800 0.017 0.000 2.537 108 G HA2 0.387 4.359 3.960 0.019 0.000 0.297 108 G HA3 0.387 4.363 3.960 0.026 0.000 0.297 108 G C -1.257 173.641 174.900 -0.005 0.000 1.310 108 G CA -1.398 43.712 45.100 0.016 0.000 1.027 108 G HN 0.208 8.511 8.290 0.021 0.000 0.505 109 T N 2.758 117.306 114.554 -0.009 0.000 2.869 109 T HA 0.246 4.574 4.350 -0.037 0.000 0.295 109 T C -1.539 173.142 174.700 -0.032 0.000 0.987 109 T CA -1.044 61.040 62.100 -0.027 0.000 1.109 109 T CB 0.185 69.038 68.868 -0.025 0.000 0.932 109 T HN 0.209 8.448 8.240 -0.003 0.000 0.518 110 P HA 0.031 4.555 4.420 -0.051 -0.135 0.272 110 P C -0.757 176.512 177.300 -0.051 0.000 1.240 110 P CA -0.844 62.217 63.100 -0.065 0.000 0.791 110 P CB 0.744 32.376 31.700 -0.114 0.000 0.978 111 S N 1.986 117.661 115.700 -0.043 0.000 2.652 111 S HA 0.030 4.491 4.470 -0.016 0.000 0.267 111 S C 0.106 174.699 174.600 -0.011 0.000 1.201 111 S CA -0.736 57.452 58.200 -0.021 0.000 0.996 111 S CB 1.262 64.454 63.200 -0.014 0.000 1.054 111 S HN -0.241 8.036 8.310 -0.055 0.000 0.561 112 E N -0.858 119.348 120.200 0.010 0.000 2.442 112 E HA -0.183 4.177 4.350 0.018 0.000 0.260 112 E C -0.537 176.100 176.600 0.063 0.000 1.148 112 E CA 1.069 57.487 56.400 0.030 0.000 0.976 112 E CB 0.523 30.246 29.700 0.038 0.000 0.967 112 E HN 0.234 8.601 8.360 0.012 0.000 0.454 113 A N 0.003 122.882 122.820 0.098 0.000 2.354 113 A HA 0.275 4.927 4.320 0.194 -0.216 0.269 113 A C -0.380 177.335 177.584 0.217 0.000 1.109 113 A CA -0.574 51.575 52.037 0.187 0.000 0.800 113 A CB 1.384 20.509 19.000 0.209 0.000 1.045 113 A HN 0.142 8.338 8.150 0.077 0.000 0.489 114 E N 2.891 123.236 120.200 0.242 0.000 2.207 114 E HA 0.196 4.643 4.350 0.163 0.000 0.250 114 E C -1.876 174.840 176.600 0.194 0.000 0.890 114 E CA -1.980 54.540 56.400 0.199 0.000 0.749 114 E CB 1.426 31.225 29.700 0.164 0.000 1.193 114 E HN 0.138 8.619 8.360 0.273 0.043 0.423 115 I N 6.697 127.281 120.570 0.024 0.000 2.471 115 I HA -0.063 4.023 4.170 -0.529 -0.233 0.286 115 I C -1.055 174.983 176.117 -0.132 0.000 1.079 115 I CA 0.071 61.176 61.300 -0.326 0.000 1.398 115 I CB 0.533 38.182 38.000 -0.585 0.000 1.403 115 I HN 0.202 8.462 8.210 0.083 0.000 0.530 116 F N 6.336 126.077 119.950 -0.348 0.000 2.574 116 F HA 0.552 4.956 4.527 -0.204 0.000 0.313 116 F C -2.124 173.458 175.800 -0.363 0.000 1.130 116 F CA -2.000 55.827 58.000 -0.288 0.000 0.936 116 F CB 2.375 41.235 39.000 -0.232 0.000 1.219 116 F HN 0.272 8.006 8.300 -0.942 0.000 0.445 117 T N 5.899 120.365 114.554 -0.147 0.000 2.799 117 T HA 0.608 4.956 4.350 -0.308 -0.182 0.286 117 T C -0.037 174.659 174.700 -0.007 0.000 0.973 117 T CA -0.267 61.738 62.100 -0.157 0.000 1.035 117 T CB 1.468 70.282 68.868 -0.090 0.000 0.932 117 T HN 0.099 8.319 8.240 -0.033 0.000 0.469 118 T N 4.856 119.415 114.554 0.008 0.000 2.928 118 T HA 0.280 4.702 4.350 0.119 0.000 0.284 118 T C -0.218 174.520 174.700 0.064 0.000 1.008 118 T CA -1.737 60.422 62.100 0.097 0.000 1.057 118 T CB 1.868 70.843 68.868 0.178 0.000 1.018 118 T HN 0.132 8.343 8.240 -0.049 0.000 0.493 119 L N -3.724 117.535 121.223 0.060 0.000 2.470 119 L HA 0.387 4.745 4.340 0.031 0.000 0.243 119 L C 0.207 177.103 176.870 0.043 0.000 1.227 119 L CA -0.083 54.782 54.840 0.041 0.000 0.824 119 L CB -0.043 42.036 42.059 0.034 0.000 1.175 119 L HN -0.330 7.941 8.230 0.069 0.000 0.503 120 S N -0.491 115.227 115.700 0.031 0.000 2.616 120 S HA 0.095 4.584 4.470 0.033 0.000 0.277 120 S C 0.809 175.425 174.600 0.027 0.000 1.234 120 S CA -0.563 57.654 58.200 0.028 0.000 1.028 120 S CB 2.068 65.280 63.200 0.020 0.000 0.988 120 S HN 0.198 8.523 8.310 0.025 0.000 0.522 121 C N 0.905 120.221 119.300 0.026 0.000 2.381 121 C HA -0.287 4.190 4.460 0.028 0.000 0.273 121 C C 0.432 175.434 174.990 0.019 0.000 1.160 121 C CA 1.206 60.238 59.018 0.023 0.000 1.817 121 C CB -1.090 26.661 27.740 0.019 0.000 2.123 121 C HN 0.315 8.561 8.230 0.026 0.000 0.464 122 E N -0.055 120.155 120.200 0.016 0.000 2.314 122 E HA 0.287 4.644 4.350 0.013 0.000 0.262 122 E C -2.092 174.516 176.600 0.014 0.000 1.093 122 E CA -2.526 53.882 56.400 0.013 0.000 0.908 122 E CB 0.544 30.250 29.700 0.011 0.000 1.091 122 E HN -0.673 7.686 8.360 0.016 0.011 0.425 123 P HA 0.003 4.430 4.420 0.012 0.000 0.266 123 P C -1.782 175.523 177.300 0.009 0.000 1.419 123 P CA 0.733 63.839 63.100 0.010 0.000 1.112 123 P CB -0.392 31.313 31.700 0.008 0.000 1.438 124 D N 3.291 123.698 120.400 0.010 0.000 3.012 124 D HA -0.067 4.577 4.640 0.007 0.000 0.284 124 D C -0.367 175.937 176.300 0.008 0.000 1.259 124 D CA -0.132 53.873 54.000 0.009 0.000 1.036 124 D CB 1.357 42.163 40.800 0.010 0.000 1.167 124 D HN -0.167 8.211 8.370 0.013 0.000 0.429 125 I N 1.806 122.382 120.570 0.009 0.000 3.015 125 I HA -0.132 4.042 4.170 0.006 0.000 0.309 125 I C -0.520 175.600 176.117 0.006 0.000 1.229 125 I CA -1.916 59.389 61.300 0.008 0.000 1.430 125 I CB -1.612 36.394 38.000 0.010 0.000 1.347 125 I HN 0.108 8.325 8.210 0.012 0.000 0.544 126 P HA -0.041 4.381 4.420 0.003 0.000 0.215 126 P C -1.079 176.222 177.300 0.002 0.000 1.157 126 P CA 0.898 63.999 63.100 0.003 0.000 0.859 126 P CB 0.611 32.312 31.700 0.002 0.000 0.786 127 N N -2.479 116.221 118.700 0.001 0.000 2.484 127 N HA 0.158 4.898 4.740 -0.000 0.000 0.269 127 N C -2.918 172.592 175.510 -0.000 0.000 1.237 127 N CA -2.835 50.215 53.050 -0.000 0.000 0.838 127 N CB 0.005 38.492 38.487 -0.001 0.000 1.593 127 N HN -0.624 7.757 8.380 0.002 0.000 0.485 128 P HA 0.302 4.721 4.420 -0.001 0.000 0.272 128 P C -1.235 176.063 177.300 -0.003 0.000 1.240 128 P CA -1.374 61.725 63.100 -0.003 0.000 0.791 128 P CB -0.006 31.690 31.700 -0.007 0.000 0.978 129 P HA 0.015 4.434 4.420 -0.002 0.000 0.239 129 P C -0.280 177.017 177.300 -0.005 0.000 1.184 129 P CA 0.142 63.240 63.100 -0.003 0.000 0.760 129 P CB 0.115 31.814 31.700 -0.002 0.000 0.884 130 R N -0.324 120.171 120.500 -0.008 0.000 2.538 130 R HA -0.160 4.173 4.340 -0.011 0.000 0.273 130 R C 0.162 176.457 176.300 -0.007 0.000 0.967 130 R CA 0.955 57.050 56.100 -0.009 0.000 1.101 130 R CB 0.123 30.416 30.300 -0.011 0.000 0.908 130 R HN -0.189 7.986 8.270 -0.008 0.090 0.411 131 I N 3.905 124.471 120.570 -0.007 0.000 2.362 131 I HA 0.095 4.262 4.170 -0.005 0.000 0.289 131 I C -0.145 175.968 176.117 -0.006 0.000 0.994 131 I CA -0.514 60.783 61.300 -0.006 0.000 1.158 131 I CB 1.412 39.410 38.000 -0.005 0.000 1.315 131 I HN 0.149 8.353 8.210 -0.009 0.000 0.451 132 S N 7.677 123.374 115.700 -0.006 0.000 3.489 132 S HA 0.108 4.574 4.470 -0.007 0.000 0.227 132 S C 0.268 174.865 174.600 -0.005 0.000 1.360 132 S CA -1.077 57.119 58.200 -0.006 0.000 0.934 132 S CB -0.727 62.470 63.200 -0.006 0.000 1.410 132 S HN 0.560 8.867 8.310 -0.005 0.000 0.483 133 G N 3.716 112.513 108.800 -0.005 0.000 2.888 133 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.441 133 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.441 133 G C -2.595 172.304 174.900 -0.003 0.000 1.461 133 G CA -0.929 44.169 45.100 -0.004 0.000 0.897 133 G HN -0.489 7.797 8.290 -0.006 0.000 0.547 134 P HA 0.052 4.471 4.420 -0.002 0.000 0.275 134 P C -1.294 176.005 177.300 -0.002 0.000 1.270 134 P CA -0.575 62.524 63.100 -0.002 0.000 0.791 134 P CB 0.744 32.443 31.700 -0.002 0.000 1.089 135 S N -1.837 113.862 115.700 -0.001 0.000 2.626 135 S HA 0.072 4.541 4.470 -0.001 0.000 0.275 135 S C -0.826 173.773 174.600 -0.001 0.000 1.175 135 S CA -0.459 57.741 58.200 -0.001 0.000 0.982 135 S CB 0.996 64.196 63.200 -0.001 0.000 1.093 135 S HN -0.235 8.074 8.310 -0.001 0.000 0.472 136 S N 4.212 119.912 115.700 -0.001 0.000 2.546 136 S HA 0.325 4.795 4.470 -0.000 0.000 0.290 136 S C 0.365 174.965 174.600 -0.000 0.000 1.262 136 S CA 1.333 59.533 58.200 -0.000 0.000 1.083 136 S CB 0.026 63.225 63.200 -0.000 0.000 0.859 136 S HN 0.582 8.891 8.310 -0.001 0.000 0.495 137 G N 0.000 108.800 108.800 0.000 0.000 5.446 137 G HA2 0.000 nan 3.960 nan 0.000 0.244 137 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 137 G CA 0.000 45.100 45.100 0.000 0.000 0.502 137 G HN 0.000 8.290 8.290 0.000 0.000 0.925