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 3cys_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.492 4.480 0.020 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 V N 0.616 120.543 119.914 0.023 0.000 6.029 2 V HA -0.331 3.799 4.120 0.017 0.000 0.242 2 V C -1.425 174.682 176.094 0.021 0.000 0.637 2 V CA 0.779 63.090 62.300 0.019 0.000 0.603 2 V CB -0.817 31.015 31.823 0.015 0.000 0.423 2 V HN -0.175 8.028 8.190 0.022 0.000 0.520 3 N N 2.843 121.558 118.700 0.025 0.000 2.513 3 N HA 0.068 4.824 4.740 0.026 0.000 0.268 3 N C -1.323 174.191 175.510 0.006 0.000 1.180 3 N CA -0.885 52.177 53.050 0.020 0.000 0.948 3 N CB 0.838 39.340 38.487 0.026 0.000 1.083 3 N HN -0.157 8.241 8.380 0.029 0.000 0.455 4 P HA 0.137 4.567 4.420 0.015 0.000 0.274 4 P C -1.168 176.131 177.300 -0.003 0.000 1.256 4 P CA -0.434 62.672 63.100 0.010 0.000 0.795 4 P CB 1.184 32.896 31.700 0.020 0.000 1.038 5 T N 0.262 114.833 114.554 0.028 0.000 2.893 5 T HA 0.560 4.910 4.350 -0.000 0.000 0.291 5 T C -1.239 173.542 174.700 0.136 0.000 1.028 5 T CA -0.500 61.627 62.100 0.044 0.000 0.995 5 T CB 3.450 72.336 68.868 0.029 0.000 1.051 5 T HN -0.328 7.940 8.240 0.046 0.000 0.470 6 V N 2.063 122.099 119.914 0.203 0.000 3.114 6 V HA 0.272 4.580 4.120 0.313 0.000 0.308 6 V C -2.541 173.880 176.094 0.545 0.000 1.168 6 V CA -0.829 61.677 62.300 0.343 0.000 1.015 6 V CB 3.296 35.342 31.823 0.370 0.000 1.050 6 V HN 0.136 8.423 8.190 0.162 0.000 0.433 7 F N -1.644 118.502 119.950 0.327 0.000 2.773 7 F HA 0.798 5.702 4.527 0.483 -0.087 0.314 7 F C -3.134 172.907 175.800 0.402 0.000 1.160 7 F CA -1.435 56.749 58.000 0.307 0.000 0.920 7 F CB 3.770 42.796 39.000 0.044 0.000 1.323 7 F HN -0.001 8.406 8.300 0.178 0.000 0.457 8 F N -5.863 114.221 119.950 0.224 0.000 2.719 8 F HA 0.455 4.831 4.527 -0.328 -0.046 0.309 8 F C -3.130 172.832 175.800 0.270 0.000 1.138 8 F CA -0.918 57.111 58.000 0.048 0.000 0.943 8 F CB 2.568 41.630 39.000 0.102 0.000 1.304 8 F HN 0.369 8.681 8.300 0.021 0.000 0.445 9 D N -0.311 120.307 120.400 0.364 0.000 2.181 9 D HA 0.435 5.275 4.640 0.149 -0.110 0.248 9 D C -0.901 175.596 176.300 0.328 0.000 1.020 9 D CA -0.987 53.165 54.000 0.253 0.000 0.891 9 D CB 3.749 44.678 40.800 0.214 0.000 1.187 9 D HN 0.450 9.035 8.370 0.358 0.000 0.443 10 I N 3.047 123.746 120.570 0.215 0.000 2.441 10 I HA 0.220 4.597 4.170 0.345 0.000 0.295 10 I C -1.907 174.261 176.117 0.085 0.000 0.994 10 I CA -1.261 60.171 61.300 0.219 0.000 1.144 10 I CB 2.526 40.642 38.000 0.194 0.000 1.314 10 I HN 0.041 8.324 8.210 0.122 0.000 0.445 11 A N 6.860 129.715 122.820 0.058 0.000 2.304 11 A HA 0.844 5.340 4.320 -0.003 -0.178 0.314 11 A C -1.802 175.745 177.584 -0.061 0.000 1.187 11 A CA -1.942 50.098 52.037 0.005 0.000 0.810 11 A CB 2.450 21.469 19.000 0.033 0.000 1.183 11 A HN 1.124 9.329 8.150 0.092 0.000 0.487 12 V N 6.476 126.338 119.914 -0.086 0.000 2.299 12 V HA -0.095 3.942 4.120 -0.140 0.000 0.255 12 V C -0.725 175.323 176.094 -0.078 0.000 1.100 12 V CA -0.492 61.737 62.300 -0.118 0.000 0.938 12 V CB -0.644 31.078 31.823 -0.168 0.000 1.139 12 V HN 0.659 8.731 8.190 -0.077 0.072 0.490 13 D N 7.725 128.091 120.400 -0.057 0.000 3.400 13 D HA -0.322 4.306 4.640 -0.021 0.000 0.226 13 D C 0.984 177.269 176.300 -0.024 0.000 1.152 13 D CA 1.495 55.475 54.000 -0.032 0.000 1.008 13 D CB -0.923 39.860 40.800 -0.030 0.000 0.866 13 D HN -0.377 7.956 8.370 -0.061 0.000 0.402 14 G N -2.473 106.320 108.800 -0.013 0.000 2.390 14 G HA2 -0.547 3.414 3.960 0.001 0.000 0.299 14 G HA3 -0.547 3.411 3.960 -0.004 0.000 0.299 14 G C -1.422 173.471 174.900 -0.012 0.000 1.002 14 G CA 0.705 45.801 45.100 -0.006 0.000 0.979 14 G HN 0.574 8.859 8.290 -0.008 0.000 0.513 15 E N -1.765 118.424 120.200 -0.019 0.000 2.343 15 E HA 0.304 4.645 4.350 -0.016 0.000 0.286 15 E C -2.786 173.799 176.600 -0.025 0.000 0.915 15 E CA -3.468 52.916 56.400 -0.025 0.000 0.784 15 E CB 2.378 32.053 29.700 -0.041 0.000 1.251 15 E HN -0.337 8.005 8.360 -0.021 0.005 0.407 16 P HA 0.154 4.725 4.420 0.009 -0.145 0.281 16 P C -1.201 176.085 177.300 -0.023 0.000 1.286 16 P CA -0.145 62.954 63.100 -0.001 0.000 0.772 16 P CB 0.533 32.241 31.700 0.013 0.000 0.862 17 L N 4.892 126.097 121.223 -0.030 0.000 2.102 17 L HA 0.071 4.369 4.340 -0.070 0.000 0.202 17 L C -0.125 176.723 176.870 -0.038 0.000 1.076 17 L CA 0.733 55.541 54.840 -0.054 0.000 0.761 17 L CB 1.116 43.127 42.059 -0.079 0.000 0.921 17 L HN 0.540 8.760 8.230 -0.018 0.000 0.444 18 G N -3.906 104.883 108.800 -0.018 0.000 2.320 18 G HA2 -0.030 3.917 3.960 -0.022 0.000 0.297 18 G HA3 -0.030 3.906 3.960 -0.040 0.000 0.297 18 G C -3.279 171.611 174.900 -0.017 0.000 1.344 18 G CA -0.611 44.474 45.100 -0.025 0.000 0.851 18 G HN -0.956 7.334 8.290 0.000 0.000 0.567 19 R N -1.466 119.008 120.500 -0.044 0.000 2.540 19 R HA 0.270 4.618 4.340 0.014 0.000 0.287 19 R C -1.290 174.916 176.300 -0.157 0.000 0.980 19 R CA -0.624 55.450 56.100 -0.043 0.000 0.966 19 R CB 2.062 32.336 30.300 -0.043 0.000 1.106 19 R HN 0.089 8.321 8.270 -0.064 0.000 0.480 20 V N 1.903 121.662 119.914 -0.258 0.000 2.531 20 V HA 0.311 4.189 4.120 -0.404 0.000 0.301 20 V C -1.447 174.268 176.094 -0.631 0.000 1.034 20 V CA -1.453 60.561 62.300 -0.476 0.000 0.865 20 V CB 1.546 33.076 31.823 -0.489 0.000 0.995 20 V HN 0.113 8.152 8.190 -0.252 0.000 0.424 21 S N 5.360 120.617 115.700 -0.739 0.000 2.664 21 S HA 0.768 5.225 4.470 -0.189 -0.100 0.304 21 S C -1.183 172.797 174.600 -1.033 0.000 1.099 21 S CA -1.740 56.122 58.200 -0.564 0.000 1.003 21 S CB 3.038 66.087 63.200 -0.253 0.000 1.092 21 S HN -0.167 7.756 8.310 -0.645 0.000 0.525 22 F N -2.965 116.946 119.950 -0.065 0.000 2.608 22 F HA 0.374 4.775 4.527 -0.210 0.000 0.309 22 F C -1.507 174.128 175.800 -0.274 0.000 1.103 22 F CA -0.802 57.071 58.000 -0.213 0.000 0.954 22 F CB 4.220 43.031 39.000 -0.314 0.000 1.267 22 F HN 0.741 9.103 8.300 0.103 0.000 0.444 23 E N 1.190 121.274 120.200 -0.194 0.000 2.151 23 E HA 0.402 4.639 4.350 -0.189 0.000 0.275 23 E C -1.268 175.009 176.600 -0.539 0.000 0.936 23 E CA -0.954 55.280 56.400 -0.278 0.000 0.777 23 E CB 1.949 31.518 29.700 -0.217 0.000 1.108 23 E HN -0.039 8.192 8.360 -0.215 0.000 0.401 24 L N 1.831 122.792 121.223 -0.437 0.000 2.343 24 L HA 0.361 4.376 4.340 -0.754 -0.128 0.275 24 L C 0.515 177.181 176.870 -0.340 0.000 1.056 24 L CA -1.260 53.289 54.840 -0.486 0.000 0.804 24 L CB 1.656 43.554 42.059 -0.268 0.000 1.203 24 L HN -0.298 7.770 8.230 -0.270 0.000 0.440 25 F N 1.279 121.205 119.950 -0.039 0.000 2.640 25 F HA 0.273 4.869 4.527 -0.023 -0.083 0.331 25 F C -0.083 175.727 175.800 0.017 0.000 1.200 25 F CA -2.750 55.243 58.000 -0.012 0.000 1.278 25 F CB -2.564 36.430 39.000 -0.010 0.000 1.571 25 F HN 0.860 8.887 8.300 -0.271 0.111 0.576 26 A N 2.621 125.523 122.820 0.138 0.000 2.070 26 A HA -0.266 4.290 4.320 0.096 -0.177 0.220 26 A C 1.332 178.970 177.584 0.091 0.000 1.159 26 A CA 2.192 54.286 52.037 0.094 0.000 0.656 26 A CB -0.529 18.503 19.000 0.053 0.000 0.800 26 A HN -0.116 8.105 8.150 0.083 -0.022 0.453 27 D N -1.506 118.958 120.400 0.106 0.000 2.149 27 D HA -0.239 4.433 4.640 0.054 0.000 0.198 27 D C 1.724 178.060 176.300 0.059 0.000 0.990 27 D CA 2.488 56.532 54.000 0.072 0.000 0.839 27 D CB 0.324 41.166 40.800 0.069 0.000 0.948 27 D HN -0.113 8.587 8.370 0.139 -0.246 0.460 28 K N -2.490 117.960 120.400 0.083 0.000 2.242 28 K HA -0.032 4.302 4.320 0.023 0.000 0.200 28 K C 0.190 176.827 176.600 0.062 0.000 1.050 28 K CA 1.476 57.794 56.287 0.052 0.000 0.981 28 K CB 1.771 34.288 32.500 0.027 0.000 0.795 28 K HN -0.311 7.894 8.250 0.141 0.129 0.477 29 V N -6.010 113.961 119.914 0.095 0.000 2.462 29 V HA 0.455 4.607 4.120 0.053 0.000 0.257 29 V C -2.450 173.684 176.094 0.067 0.000 0.944 29 V CA -3.439 58.909 62.300 0.079 0.000 0.903 29 V CB 0.246 32.133 31.823 0.107 0.000 1.128 29 V HN -0.156 8.034 8.190 0.128 0.077 0.486 30 P HA 0.166 4.608 4.420 0.045 0.004 0.231 30 P C -1.485 175.833 177.300 0.029 0.000 1.756 30 P CA 0.320 63.444 63.100 0.040 0.000 0.990 30 P CB -1.045 30.675 31.700 0.034 0.000 1.973 31 K N -2.183 118.233 120.400 0.026 0.000 3.130 31 K HA 0.145 4.483 4.320 0.031 0.000 0.201 31 K C 0.446 177.040 176.600 -0.010 0.000 1.981 31 K CA 1.792 58.081 56.287 0.002 0.000 1.473 31 K CB 2.339 34.816 32.500 -0.039 0.000 2.283 31 K HN 0.282 8.491 8.250 0.031 0.060 0.609 32 T N 3.234 117.769 114.554 -0.030 0.000 3.081 32 T HA -0.008 4.219 4.350 -0.205 0.000 0.255 32 T C 1.032 175.651 174.700 -0.136 0.000 1.113 32 T CA 3.204 65.237 62.100 -0.112 0.000 1.082 32 T CB -0.164 68.693 68.868 -0.019 0.000 0.939 32 T HN -0.272 8.086 8.240 0.010 -0.111 0.506 33 A N 1.206 124.004 122.820 -0.036 0.000 1.930 33 A HA -0.327 3.989 4.320 -0.007 0.000 0.217 33 A C 1.095 178.690 177.584 0.019 0.000 1.175 33 A CA 3.427 55.466 52.037 0.003 0.000 0.627 33 A CB -0.669 18.357 19.000 0.043 0.000 0.815 33 A HN -0.653 7.471 8.150 0.006 0.030 0.443 34 E N -0.525 119.683 120.200 0.014 0.000 2.110 34 E HA -0.471 3.890 4.350 0.018 0.000 0.193 34 E C 1.155 177.731 176.600 -0.040 0.000 0.988 34 E CA 3.612 60.016 56.400 0.008 0.000 0.804 34 E CB -0.480 29.236 29.700 0.027 0.000 0.745 34 E HN 0.238 8.602 8.360 0.021 0.008 0.458 35 N N -0.553 118.101 118.700 -0.077 0.000 2.061 35 N HA -0.303 4.290 4.740 -0.245 0.000 0.193 35 N C 1.624 177.066 175.510 -0.113 0.000 1.030 35 N CA 3.389 56.341 53.050 -0.163 0.000 0.856 35 N CB -0.138 38.222 38.487 -0.211 0.000 1.023 35 N HN -0.792 7.477 8.380 -0.046 0.083 0.424 36 F N 1.114 120.923 119.950 -0.235 0.000 2.146 36 F HA -0.328 4.055 4.527 -0.241 0.000 0.298 36 F C 1.455 177.142 175.800 -0.190 0.000 1.096 36 F CA 2.958 60.810 58.000 -0.247 0.000 1.275 36 F CB 0.199 39.038 39.000 -0.268 0.000 1.008 36 F HN -0.880 7.438 8.300 0.029 0.000 0.480 37 R N -0.865 119.734 120.500 0.166 0.000 2.091 37 R HA -0.454 3.999 4.340 0.189 0.000 0.238 37 R C 2.046 178.333 176.300 -0.023 0.000 1.136 37 R CA 3.027 59.184 56.100 0.096 0.000 0.959 37 R CB -0.297 30.038 30.300 0.059 0.000 0.856 37 R HN -0.030 8.248 8.270 0.147 0.080 0.437 38 A N -2.850 119.934 122.820 -0.059 0.000 2.016 38 A HA -0.066 4.213 4.320 -0.068 0.000 0.217 38 A C 1.485 179.017 177.584 -0.086 0.000 1.162 38 A CA 2.359 54.353 52.037 -0.072 0.000 0.662 38 A CB -0.316 18.639 19.000 -0.074 0.000 0.812 38 A HN 0.175 8.281 8.150 -0.058 0.009 0.450 39 L N -3.242 117.890 121.223 -0.151 0.000 2.478 39 L HA -0.026 4.302 4.340 -0.020 0.000 0.223 39 L C 0.903 177.611 176.870 -0.270 0.000 1.140 39 L CA 1.764 56.492 54.840 -0.186 0.000 0.842 39 L CB -1.057 40.816 42.059 -0.310 0.000 0.953 39 L HN -0.359 7.598 8.230 -0.191 0.159 0.452 40 S N 0.193 115.726 115.700 -0.279 0.000 2.326 40 S HA -0.231 4.046 4.470 -0.322 0.000 0.211 40 S C 1.949 176.463 174.600 -0.144 0.000 1.031 40 S CA 3.614 61.672 58.200 -0.238 0.000 0.985 40 S CB -0.254 62.845 63.200 -0.168 0.000 0.961 40 S HN -0.667 7.356 8.310 -0.236 0.145 0.436 41 T N 1.729 116.215 114.554 -0.112 0.000 2.822 41 T HA -0.304 3.995 4.350 -0.086 0.000 0.270 41 T C 1.199 175.843 174.700 -0.093 0.000 1.064 41 T CA 2.712 64.758 62.100 -0.091 0.000 1.131 41 T CB 0.068 68.891 68.868 -0.075 0.000 0.858 41 T HN -0.538 7.641 8.240 -0.102 0.000 0.483 42 G N 1.522 110.264 108.800 -0.097 0.000 2.273 42 G HA2 -0.436 3.633 3.960 -0.041 0.000 0.280 42 G HA3 -0.436 3.483 3.960 -0.068 0.000 0.280 42 G C -0.283 174.524 174.900 -0.155 0.000 1.047 42 G CA 0.840 45.888 45.100 -0.087 0.000 0.869 42 G HN -0.130 7.994 8.290 -0.099 0.107 0.502 43 E N -0.298 119.787 120.200 -0.190 0.000 3.218 43 E HA -0.012 4.193 4.350 -0.241 0.000 0.265 43 E C 0.712 177.000 176.600 -0.520 0.000 1.393 43 E CA -0.897 55.343 56.400 -0.267 0.000 1.160 43 E CB 1.031 30.616 29.700 -0.191 0.000 1.272 43 E HN -0.539 7.704 8.360 -0.152 0.026 0.720 44 K N -5.511 114.580 120.400 -0.515 0.000 3.472 44 K HA -0.297 3.756 4.320 -0.444 0.000 0.315 44 K C -0.805 175.062 176.600 -1.221 0.000 1.320 44 K CA 0.956 56.797 56.287 -0.742 0.000 0.962 44 K CB -1.701 30.393 32.500 -0.677 0.000 1.251 44 K HN 0.602 8.645 8.250 -0.345 0.000 0.443 45 G N -3.940 104.342 108.800 -0.864 0.000 2.165 45 G HA2 -0.298 3.483 3.960 -0.298 0.000 0.226 45 G HA3 -0.298 3.438 3.960 -0.373 0.000 0.226 45 G C -1.831 172.824 174.900 -0.408 0.000 1.035 45 G CA -0.112 44.674 45.100 -0.523 0.000 0.744 45 G HN 0.451 8.280 8.290 -0.626 0.086 0.501 46 F N -5.487 114.415 119.950 -0.079 0.000 3.032 46 F HA 0.362 4.838 4.527 -0.085 0.000 0.331 46 F C -2.650 173.085 175.800 -0.108 0.000 1.125 46 F CA -1.183 56.762 58.000 -0.092 0.000 0.873 46 F CB 0.415 39.359 39.000 -0.094 0.000 1.374 46 F HN -0.856 7.009 8.300 -0.725 0.000 0.452 47 G N -2.373 106.541 108.800 0.190 0.000 2.352 47 G HA2 -0.087 3.974 3.960 0.086 0.000 0.283 47 G HA3 -0.087 3.905 3.960 0.028 -0.015 0.283 47 G C -1.662 173.266 174.900 0.046 0.000 1.308 47 G CA 0.439 45.588 45.100 0.081 0.000 0.892 47 G HN -0.631 7.745 8.290 0.144 0.000 0.504 48 Y N -0.134 120.003 120.300 -0.272 0.000 2.466 48 Y HA -0.016 4.359 4.550 -0.421 -0.078 0.272 48 Y C 0.820 176.561 175.900 -0.264 0.000 1.169 48 Y CA -0.963 56.910 58.100 -0.378 0.000 1.285 48 Y CB 0.754 38.889 38.460 -0.541 0.000 1.078 48 Y HN -0.088 8.220 8.280 0.048 0.000 0.523 49 K N 0.919 121.291 120.400 -0.045 0.000 3.006 49 K HA -0.003 4.293 4.320 -0.040 0.000 0.265 49 K C -0.124 176.442 176.600 -0.057 0.000 1.279 49 K CA -0.167 56.092 56.287 -0.047 0.000 1.229 49 K CB -2.621 29.857 32.500 -0.036 0.000 1.555 49 K HN -0.029 8.150 8.250 -0.027 0.055 0.300 50 G N -0.395 108.349 108.800 -0.093 0.000 3.192 50 G HA2 0.111 4.041 3.960 -0.049 0.000 0.239 50 G HA3 0.111 4.017 3.960 -0.090 0.000 0.239 50 G C -0.861 174.006 174.900 -0.055 0.000 1.084 50 G CA -0.512 44.544 45.100 -0.074 0.000 0.784 50 G HN -0.380 7.732 8.290 -0.150 0.087 0.540 51 S N -2.308 113.362 115.700 -0.051 0.000 3.310 51 S HA -0.548 4.167 4.470 0.027 -0.229 0.381 51 S C -0.650 173.963 174.600 0.021 0.000 0.908 51 S CA 0.411 58.613 58.200 0.004 0.000 1.333 51 S CB -1.556 61.654 63.200 0.017 0.000 0.931 51 S HN -0.271 7.954 8.310 -0.069 0.044 0.570 52 C N -0.564 118.746 119.300 0.017 0.000 3.289 52 C HA 0.083 4.619 4.460 0.128 0.000 0.354 52 C C -2.475 172.539 174.990 0.040 0.000 1.201 52 C CA -0.062 58.995 59.018 0.066 0.000 1.199 52 C CB 3.028 30.785 27.740 0.028 0.000 1.511 52 C HN -0.199 8.001 8.230 -0.051 0.000 0.506 53 F N 2.009 121.901 119.950 -0.098 0.000 2.577 53 F HA 0.285 4.580 4.527 -0.388 0.000 0.318 53 F C -0.528 175.283 175.800 0.018 0.000 1.065 53 F CA -0.772 57.130 58.000 -0.162 0.000 0.929 53 F CB 3.932 42.876 39.000 -0.093 0.000 1.237 53 F HN 0.308 8.778 8.300 0.283 0.000 0.468 54 H N 1.305 120.419 119.070 0.073 0.000 2.266 54 H HA -0.057 4.548 4.556 0.081 0.000 0.308 54 H C 0.033 175.469 175.328 0.181 0.000 1.057 54 H CA 1.686 57.801 56.048 0.113 0.000 1.330 54 H CB 0.980 30.819 29.762 0.129 0.000 1.400 54 H HN 0.396 8.416 8.280 -0.435 0.000 0.503 55 R N -5.024 115.696 120.500 0.367 0.000 2.709 55 R HA 0.201 4.694 4.340 0.255 0.000 0.270 55 R C -2.649 173.845 176.300 0.323 0.000 1.038 55 R CA -0.411 55.869 56.100 0.300 0.000 0.872 55 R CB 2.573 33.029 30.300 0.259 0.000 1.259 55 R HN -0.466 8.029 8.270 0.375 0.000 0.473 56 I N 0.259 120.984 120.570 0.259 0.000 2.500 56 I HA 0.273 4.615 4.170 0.286 0.000 0.286 56 I C -2.222 174.026 176.117 0.219 0.000 1.063 56 I CA -0.599 60.851 61.300 0.250 0.000 1.062 56 I CB 2.733 40.863 38.000 0.216 0.000 1.223 56 I HN 0.516 8.856 8.210 0.216 0.000 0.435 57 I N 6.448 127.166 120.570 0.246 0.000 2.336 57 I HA 0.420 4.717 4.170 0.211 0.000 0.292 57 I C -2.447 173.818 176.117 0.247 0.000 0.991 57 I CA -3.110 58.346 61.300 0.261 0.000 1.227 57 I CB 2.387 40.613 38.000 0.375 0.000 1.366 57 I HN -0.115 8.247 8.210 0.255 0.000 0.466 58 P HA -0.055 4.604 4.420 0.170 -0.138 0.274 58 P C 0.220 177.630 177.300 0.184 0.000 1.291 58 P CA -0.620 62.579 63.100 0.166 0.000 0.815 58 P CB -0.737 31.032 31.700 0.115 0.000 0.897 59 G N 5.843 114.768 108.800 0.210 0.000 2.356 59 G HA2 -0.357 3.720 3.960 0.196 0.000 0.233 59 G HA3 -0.357 3.710 3.960 0.178 0.000 0.233 59 G C -1.912 173.195 174.900 0.345 0.000 1.105 59 G CA 0.072 45.304 45.100 0.220 0.000 0.861 59 G HN 0.891 9.718 8.290 0.206 -0.414 0.493 60 F N -1.324 118.722 119.950 0.159 0.000 1.759 60 F HA 0.455 5.100 4.527 0.196 0.000 0.239 60 F C -2.578 173.328 175.800 0.177 0.000 1.234 60 F CA 0.482 58.591 58.000 0.182 0.000 1.313 60 F CB 1.208 40.322 39.000 0.190 0.000 1.912 60 F HN -0.668 7.970 8.300 0.337 -0.136 0.254 61 M N -2.795 116.718 119.600 -0.146 0.000 2.773 61 M HA 0.644 5.226 4.480 -0.046 -0.129 0.270 61 M C -2.773 173.575 176.300 0.080 0.000 1.238 61 M CA -0.906 54.253 55.300 -0.235 0.000 0.832 61 M CB 3.449 35.550 32.600 -0.832 0.000 1.672 61 M HN -0.611 7.720 8.290 0.068 0.000 0.480 62 C N 0.245 119.703 119.300 0.264 0.000 2.811 62 C HA 0.322 4.993 4.460 0.351 0.000 0.352 62 C C -2.358 172.822 174.990 0.317 0.000 1.098 62 C CA -0.331 58.889 59.018 0.336 0.000 1.295 62 C CB 2.718 30.633 27.740 0.292 0.000 1.758 62 C HN 0.313 8.723 8.230 0.301 0.000 0.488 63 Q N 8.015 127.879 119.800 0.106 0.000 2.499 63 Q HA 0.198 4.455 4.340 -0.138 0.000 0.369 63 Q C -2.151 173.319 176.000 -0.884 0.000 0.620 63 Q CA -0.611 54.898 55.803 -0.490 0.000 0.999 63 Q CB 3.392 31.310 28.738 -1.366 0.000 1.072 63 Q HN 0.486 8.901 8.270 0.242 0.000 0.477 64 G N -2.421 105.494 108.800 -1.476 0.000 2.334 64 G HA2 -0.073 2.444 3.960 -2.406 0.000 0.566 64 G HA3 -0.073 2.743 3.960 -1.907 0.000 0.566 64 G C -1.604 172.054 174.900 -2.070 0.000 1.413 64 G CA -0.176 43.774 45.100 -1.917 0.000 0.993 64 G HN 0.154 7.475 8.290 -1.614 0.000 0.642 65 G N 0.938 108.706 108.800 -1.721 0.000 2.409 65 G HA2 -0.281 3.141 3.960 -0.897 0.000 0.421 65 G HA3 -0.281 2.323 3.960 -2.260 0.000 0.421 65 G C -1.599 172.836 174.900 -0.775 0.000 1.259 65 G CA -0.581 43.700 45.100 -1.365 0.000 1.011 65 G HN -0.295 6.900 8.290 -1.826 0.000 0.497 66 D N -1.863 118.176 120.400 -0.601 0.000 3.856 66 D HA -0.399 4.273 4.640 -0.212 -0.159 0.276 66 D C -0.127 176.051 176.300 -0.203 0.000 2.073 66 D CA 1.621 55.379 54.000 -0.403 0.000 1.163 66 D CB 0.132 40.497 40.800 -0.726 0.000 0.937 66 D HN -0.309 7.718 8.370 -0.571 0.000 1.140 67 F N -4.591 115.275 119.950 -0.141 0.000 2.506 67 F HA -0.443 4.106 4.527 -0.186 -0.133 0.734 67 F C 0.932 176.609 175.800 -0.205 0.000 0.569 67 F CA 1.947 59.841 58.000 -0.177 0.000 0.857 67 F CB -1.070 37.826 39.000 -0.173 0.000 1.564 67 F HN 0.280 8.306 8.300 -0.456 0.000 0.273 68 T N 1.340 115.932 114.554 0.063 0.000 2.286 68 T HA -0.413 3.910 4.350 -0.045 0.000 0.529 68 T C -0.176 174.450 174.700 -0.123 0.000 0.839 68 T CA 1.642 63.718 62.100 -0.039 0.000 2.802 68 T CB 0.113 68.969 68.868 -0.021 0.000 1.699 68 T HN 0.110 8.447 8.240 0.161 0.000 0.428 69 R N 2.384 122.741 120.500 -0.238 0.000 2.305 69 R HA -0.034 4.246 4.340 -0.101 0.000 0.040 69 R C -1.556 174.641 176.300 -0.171 0.000 0.818 69 R CA 1.200 57.151 56.100 -0.249 0.000 3.145 69 R CB 1.211 31.292 30.300 -0.365 0.000 1.118 69 R HN 0.048 8.204 8.270 -0.239 -0.030 0.538 70 H N -0.029 119.041 119.070 -0.001 0.000 2.700 70 H HA 0.294 4.841 4.556 -0.015 0.000 0.269 70 H C -0.852 174.446 175.328 -0.050 0.000 1.222 70 H CA -2.119 53.913 56.048 -0.026 0.000 1.254 70 H CB -1.470 28.270 29.762 -0.036 0.000 1.413 70 H HN -0.071 7.775 8.280 -0.778 -0.033 0.507 71 N N 3.632 122.350 118.700 0.031 0.000 2.699 71 N HA -0.377 4.360 4.740 -0.004 0.000 0.256 71 N C 0.013 175.496 175.510 -0.045 0.000 0.993 71 N CA 0.224 53.271 53.050 -0.005 0.000 0.759 71 N CB -1.958 36.529 38.487 -0.001 0.000 0.906 71 N HN 0.383 8.786 8.380 0.039 0.000 0.541 72 G N -4.266 104.496 108.800 -0.062 0.000 2.176 72 G HA2 -0.388 3.541 3.960 -0.052 0.000 0.252 72 G HA3 -0.388 3.534 3.960 -0.064 0.000 0.252 72 G C -0.860 173.934 174.900 -0.175 0.000 1.024 72 G CA 0.383 45.434 45.100 -0.080 0.000 0.755 72 G HN 0.354 8.615 8.290 -0.058 -0.005 0.507 73 T N -0.798 113.633 114.554 -0.205 0.000 3.794 73 T HA 0.198 4.135 4.350 -0.689 0.000 0.300 73 T C -0.312 174.234 174.700 -0.256 0.000 0.961 73 T CA -0.730 61.144 62.100 -0.376 0.000 1.025 73 T CB 1.243 69.920 68.868 -0.318 0.000 1.175 73 T HN -0.602 7.402 8.240 -0.159 0.141 0.474 74 G N 1.772 110.337 108.800 -0.392 0.000 2.572 74 G HA2 -0.134 1.961 3.960 -3.173 0.000 0.144 74 G HA3 -0.134 3.718 3.960 -0.605 -0.255 0.144 74 G C -0.779 174.047 174.900 -0.124 0.000 1.747 74 G CA -0.187 44.334 45.100 -0.966 0.000 1.007 74 G HN -0.073 8.180 8.290 -0.219 -0.095 0.452 75 G N 0.880 109.674 108.800 -0.010 0.000 3.380 75 G HA2 -0.314 3.557 3.960 -0.149 0.000 0.685 75 G HA3 -0.314 3.799 3.960 0.255 0.000 0.685 75 G C -1.713 173.170 174.900 -0.028 0.000 1.136 75 G CA -0.276 44.846 45.100 0.036 0.000 1.011 75 G HN -0.225 8.007 8.290 -0.092 0.003 0.471 76 K N 3.533 123.735 120.400 -0.331 0.000 2.443 76 K HA 0.220 4.437 4.320 -0.172 0.000 0.251 76 K C -1.145 174.829 176.600 -1.044 0.000 0.972 76 K CA -1.638 54.418 56.287 -0.385 0.000 0.833 76 K CB 3.664 36.151 32.500 -0.021 0.000 1.317 76 K HN -0.090 7.831 8.250 -0.548 0.000 0.441 77 S N 0.011 115.402 115.700 -0.515 0.000 2.747 77 S HA 0.427 4.427 4.470 -0.785 0.000 0.300 77 S C 1.327 175.816 174.600 -0.185 0.000 1.121 77 S CA -2.014 55.906 58.200 -0.468 0.000 0.995 77 S CB 2.750 65.834 63.200 -0.194 0.000 1.113 77 S HN 0.562 8.616 8.310 -0.218 0.125 0.547 78 I N -3.617 116.794 120.570 -0.264 0.000 3.291 78 I HA -0.091 4.102 4.170 0.039 0.000 0.279 78 I C -0.967 174.898 176.117 -0.420 0.000 1.294 78 I CA 1.522 62.647 61.300 -0.292 0.000 1.428 78 I CB -0.175 37.541 38.000 -0.473 0.000 1.070 78 I HN 0.595 8.556 8.210 -0.415 0.000 0.478 79 Y N -1.895 118.385 120.300 -0.033 0.000 2.584 79 Y HA 0.081 4.635 4.550 0.008 0.000 0.254 79 Y C -0.566 175.360 175.900 0.043 0.000 1.177 79 Y CA -1.388 56.709 58.100 -0.005 0.000 1.216 79 Y CB 0.441 38.873 38.460 -0.047 0.000 1.172 79 Y HN -0.199 7.906 8.280 -0.200 0.056 0.529 80 G N -1.406 107.472 108.800 0.129 0.000 2.371 80 G HA2 -0.176 3.842 3.960 0.098 0.000 0.663 80 G HA3 -0.176 3.862 3.960 0.130 0.000 0.663 80 G C -1.391 173.552 174.900 0.071 0.000 1.311 80 G CA -0.612 44.555 45.100 0.110 0.000 0.985 80 G HN -0.765 7.382 8.290 0.059 0.179 0.566 81 E N -3.245 116.996 120.200 0.068 0.000 2.478 81 E HA -0.231 4.123 4.350 0.007 0.000 0.198 81 E C -0.724 175.919 176.600 0.072 0.000 1.046 81 E CA 1.350 57.781 56.400 0.051 0.000 0.870 81 E CB -0.194 29.544 29.700 0.063 0.000 0.818 81 E HN 0.430 8.835 8.360 0.076 0.000 0.527 82 K N -4.030 116.433 120.400 0.105 0.000 2.469 82 K HA 0.301 4.704 4.320 0.139 0.000 0.268 82 K C -1.881 174.863 176.600 0.241 0.000 1.027 82 K CA -1.430 54.939 56.287 0.137 0.000 0.893 82 K CB 2.895 35.447 32.500 0.087 0.000 1.460 82 K HN -0.679 7.592 8.250 0.113 0.046 0.449 83 F N -1.660 118.312 119.950 0.036 0.000 2.690 83 F HA 0.209 4.747 4.527 0.020 0.000 0.311 83 F C -2.606 173.189 175.800 -0.008 0.000 1.111 83 F CA -0.400 57.615 58.000 0.025 0.000 1.003 83 F CB 3.390 42.434 39.000 0.072 0.000 1.283 83 F HN 0.038 8.428 8.300 0.151 0.000 0.442 84 E N 4.890 124.612 120.200 -0.797 0.000 2.416 84 E HA -0.071 4.000 4.350 -0.466 0.000 0.254 84 E C -1.467 174.346 176.600 -1.311 0.000 1.241 84 E CA 0.694 56.627 56.400 -0.778 0.000 0.969 84 E CB 0.779 30.232 29.700 -0.412 0.000 0.999 84 E HN 0.248 8.397 8.360 -0.352 0.000 0.481 85 D N -0.751 119.257 120.400 -0.653 0.000 2.529 85 D HA 0.081 4.366 4.640 -0.592 0.000 0.273 85 D C -0.264 175.819 176.300 -0.362 0.000 1.197 85 D CA -0.425 53.277 54.000 -0.498 0.000 1.070 85 D CB 1.398 42.013 40.800 -0.308 0.000 1.134 85 D HN 0.213 8.331 8.370 -0.421 0.000 0.590 86 E N -1.589 118.440 120.200 -0.287 0.000 2.538 86 E HA 0.098 4.356 4.350 -0.154 0.000 0.188 86 E C -0.626 175.818 176.600 -0.261 0.000 1.014 86 E CA 0.476 56.759 56.400 -0.194 0.000 1.140 86 E CB 1.162 30.812 29.700 -0.083 0.000 1.262 86 E HN 0.505 8.667 8.360 -0.330 0.000 0.488 87 N N -3.336 115.115 118.700 -0.415 0.000 3.413 87 N HA -0.020 4.443 4.740 -0.463 0.000 0.273 87 N C -2.292 172.816 175.510 -0.670 0.000 1.458 87 N CA 0.098 52.882 53.050 -0.444 0.000 0.860 87 N CB 0.646 39.041 38.487 -0.153 0.000 1.556 87 N HN -0.616 7.556 8.380 -0.462 -0.070 0.475 88 F N -4.139 115.845 119.950 0.057 0.000 2.677 88 F HA 0.413 5.001 4.527 0.101 0.000 0.388 88 F C -0.482 175.352 175.800 0.057 0.000 1.400 88 F CA -1.890 56.155 58.000 0.076 0.000 1.162 88 F CB 0.266 39.310 39.000 0.073 0.000 1.135 88 F HN 0.028 8.352 8.300 0.041 0.000 0.516 89 I N -0.227 120.426 120.570 0.139 0.000 2.286 89 I HA -0.345 3.879 4.170 0.089 0.000 0.248 89 I C 0.182 176.349 176.117 0.082 0.000 1.115 89 I CA 3.175 64.526 61.300 0.085 0.000 1.392 89 I CB 0.155 38.172 38.000 0.030 0.000 1.065 89 I HN -0.114 8.524 8.210 0.071 -0.385 0.418 90 L N -3.343 117.940 121.223 0.100 0.000 2.456 90 L HA 0.006 4.360 4.340 0.023 0.000 0.257 90 L C -1.179 175.780 176.870 0.148 0.000 1.162 90 L CA 0.274 55.161 54.840 0.078 0.000 0.808 90 L CB 0.567 42.662 42.059 0.061 0.000 1.136 90 L HN -0.319 7.980 8.230 0.120 0.003 0.466 91 K N -3.599 116.868 120.400 0.113 0.000 2.283 91 K HA 0.158 4.661 4.320 0.305 0.000 0.257 91 K C -1.246 175.443 176.600 0.148 0.000 1.066 91 K CA -1.812 54.589 56.287 0.190 0.000 0.891 91 K CB 2.188 34.767 32.500 0.132 0.000 1.438 91 K HN -0.337 7.947 8.250 0.057 0.000 0.464 92 H N 0.911 120.003 119.070 0.038 0.000 2.690 92 H HA 0.372 4.957 4.556 0.050 0.000 0.280 92 H C -0.449 174.895 175.328 0.028 0.000 1.138 92 H CA -0.593 55.473 56.048 0.030 0.000 1.241 92 H CB 0.850 30.608 29.762 -0.006 0.000 1.394 92 H HN 0.521 9.395 8.280 0.364 -0.376 0.489 93 T N -0.380 114.235 114.554 0.102 0.000 3.023 93 T HA -0.186 4.210 4.350 0.077 0.000 0.266 93 T C -0.195 174.553 174.700 0.080 0.000 1.093 93 T CA 0.864 63.010 62.100 0.076 0.000 1.129 93 T CB 0.426 69.324 68.868 0.050 0.000 0.899 93 T HN 0.154 8.429 8.240 0.059 0.000 0.491 94 G N -0.388 108.466 108.800 0.091 0.000 2.470 94 G HA2 -0.117 3.906 3.960 0.104 0.000 0.145 94 G HA3 -0.117 3.892 3.960 0.082 0.000 0.145 94 G C -3.404 171.551 174.900 0.092 0.000 1.223 94 G CA -0.428 44.728 45.100 0.093 0.000 1.058 94 G HN -0.689 7.631 8.290 0.095 0.027 0.469 95 P HA 0.065 4.795 4.420 0.102 -0.249 0.277 95 P C -0.083 177.258 177.300 0.068 0.000 1.240 95 P CA -0.575 62.578 63.100 0.088 0.000 0.798 95 P CB 0.455 32.208 31.700 0.089 0.000 0.979 96 G N 0.436 109.279 108.800 0.073 0.000 2.132 96 G HA2 -0.382 3.619 3.960 0.068 0.000 0.234 96 G HA3 -0.382 3.602 3.960 0.039 0.000 0.234 96 G C -0.748 174.171 174.900 0.032 0.000 0.989 96 G CA 0.210 45.342 45.100 0.054 0.000 0.676 96 G HN 0.515 8.860 8.290 0.092 0.000 0.522 97 I N 0.731 121.319 120.570 0.031 0.000 2.321 97 I HA 0.149 4.288 4.170 -0.052 0.000 0.291 97 I C -1.912 174.180 176.117 -0.041 0.000 0.998 97 I CA -1.261 60.019 61.300 -0.033 0.000 1.227 97 I CB 0.307 38.265 38.000 -0.071 0.000 1.368 97 I HN -0.644 7.574 8.210 0.059 0.028 0.466 98 L N 10.086 131.213 121.223 -0.160 0.000 2.261 98 L HA 0.380 4.828 4.340 -0.042 -0.133 0.289 98 L C -1.921 174.805 176.870 -0.240 0.000 1.059 98 L CA -0.985 53.704 54.840 -0.251 0.000 0.816 98 L CB 1.234 42.947 42.059 -0.576 0.000 1.191 98 L HN 0.068 8.166 8.230 -0.221 0.000 0.431 99 S N 5.307 121.074 115.700 0.111 0.000 2.568 99 S HA 0.836 5.683 4.470 0.323 -0.183 0.293 99 S C -0.910 173.998 174.600 0.513 0.000 1.089 99 S CA -2.240 56.154 58.200 0.324 0.000 0.945 99 S CB 3.390 66.803 63.200 0.355 0.000 1.077 99 S HN 0.462 8.895 8.310 0.205 0.000 0.485 100 M N 1.783 121.683 119.600 0.501 0.000 2.159 100 M HA -0.068 4.700 4.480 0.479 0.000 0.293 100 M C -0.433 175.886 176.300 0.032 0.000 1.186 100 M CA 0.664 56.169 55.300 0.341 0.000 1.073 100 M CB 1.546 34.280 32.600 0.223 0.000 1.419 100 M HN 0.241 8.835 8.290 0.508 0.000 0.490 101 A N -1.205 121.637 122.820 0.036 0.000 2.374 101 A HA 0.413 4.344 4.320 -0.648 0.000 0.317 101 A C -2.595 175.008 177.584 0.030 0.000 1.094 101 A CA -1.026 50.934 52.037 -0.128 0.000 0.765 101 A CB 2.617 21.688 19.000 0.119 0.000 1.268 101 A HN 0.211 8.449 8.150 0.146 0.000 0.438 102 N N -1.279 117.455 118.700 0.057 0.000 2.416 102 N HA 0.143 4.963 4.740 0.133 0.000 0.276 102 N C -1.638 173.964 175.510 0.154 0.000 1.261 102 N CA -0.416 52.718 53.050 0.139 0.000 0.790 102 N CB 2.595 41.189 38.487 0.179 0.000 1.554 102 N HN -0.130 8.266 8.380 0.027 0.000 0.481 103 A N -1.524 121.373 122.820 0.129 0.000 2.610 103 A HA 0.313 4.703 4.320 0.116 0.000 0.291 103 A C -1.395 176.241 177.584 0.087 0.000 1.116 103 A CA -0.259 51.842 52.037 0.107 0.000 0.963 103 A CB 0.572 19.627 19.000 0.090 0.000 1.220 103 A HN 0.241 8.462 8.150 0.118 0.000 0.530 104 G N -1.127 107.730 108.800 0.095 0.000 2.359 104 G HA2 -0.052 3.952 3.960 0.074 0.000 0.293 104 G HA3 -0.052 3.943 3.960 0.057 0.000 0.293 104 G C -3.545 171.397 174.900 0.071 0.000 1.300 104 G CA 0.210 45.354 45.100 0.074 0.000 0.888 104 G HN -0.385 7.919 8.290 0.116 0.055 0.541 105 P HA 0.250 4.705 4.420 0.059 0.000 0.280 105 P C -0.254 177.048 177.300 0.003 0.000 1.244 105 P CA -0.151 62.973 63.100 0.041 0.000 0.784 105 P CB 0.582 32.303 31.700 0.036 0.000 0.913 106 N N -2.537 116.141 118.700 -0.037 0.000 2.714 106 N HA -0.377 4.247 4.740 -0.194 0.000 0.250 106 N C -1.443 174.021 175.510 -0.076 0.000 1.117 106 N CA 1.469 54.454 53.050 -0.107 0.000 0.719 106 N CB -1.253 37.184 38.487 -0.083 0.000 1.081 106 N HN 0.562 8.924 8.380 -0.031 0.000 0.557 107 T N 1.277 115.815 114.554 -0.025 0.000 3.317 107 T HA 0.123 4.491 4.350 0.029 0.000 0.361 107 T C -2.169 172.569 174.700 0.063 0.000 1.499 107 T CA 0.040 62.156 62.100 0.027 0.000 1.529 107 T CB 0.669 69.565 68.868 0.045 0.000 0.997 107 T HN -0.657 7.558 8.240 -0.007 0.021 0.624 108 N N 5.875 124.620 118.700 0.075 0.000 2.707 108 N HA 0.336 5.156 4.740 0.133 0.000 0.235 108 N C 0.066 175.706 175.510 0.216 0.000 1.028 108 N CA -0.873 52.273 53.050 0.159 0.000 0.906 108 N CB 1.607 40.214 38.487 0.201 0.000 1.131 108 N HN -0.520 7.884 8.380 0.039 0.000 0.509 109 G N 1.894 110.778 108.800 0.140 0.000 2.587 109 G HA2 -0.168 3.842 3.960 0.083 0.000 0.217 109 G HA3 -0.168 3.849 3.960 0.094 0.000 0.217 109 G C -0.638 174.254 174.900 -0.013 0.000 1.240 109 G CA 1.592 46.740 45.100 0.081 0.000 0.794 109 G HN 0.351 8.724 8.290 0.138 0.000 0.580 110 S N -4.195 111.473 115.700 -0.054 0.000 2.338 110 S HA -0.060 4.468 4.470 -0.075 -0.104 0.144 110 S C -1.942 172.601 174.600 -0.094 0.000 0.669 110 S CA -0.204 57.920 58.200 -0.127 0.000 1.465 110 S CB 0.889 63.918 63.200 -0.284 0.000 0.950 110 S HN 0.081 8.379 8.310 -0.020 0.000 0.294 111 Q N 1.854 121.499 119.800 -0.258 0.000 2.304 111 Q HA -0.193 3.925 4.340 -0.482 -0.067 0.301 111 Q C -0.512 175.475 176.000 -0.021 0.000 1.063 111 Q CA 1.164 56.756 55.803 -0.353 0.000 0.947 111 Q CB 0.149 28.540 28.738 -0.578 0.000 1.201 111 Q HN -0.312 7.711 8.270 -0.355 0.034 0.389 112 F N 1.701 121.622 119.950 -0.049 0.000 2.790 112 F HA 0.189 4.921 4.527 0.207 -0.081 0.386 112 F C -2.217 173.621 175.800 0.064 0.000 1.206 112 F CA -1.220 56.859 58.000 0.132 0.000 1.109 112 F CB 1.962 41.126 39.000 0.273 0.000 1.469 112 F HN -0.585 7.068 8.300 -1.078 0.000 0.513 113 F N -4.947 115.225 119.950 0.370 0.000 2.693 113 F HA 0.199 4.935 4.527 0.134 -0.128 0.309 113 F C -2.071 173.885 175.800 0.260 0.000 1.129 113 F CA -0.194 57.931 58.000 0.207 0.000 0.948 113 F CB 5.564 44.598 39.000 0.056 0.000 1.315 113 F HN 0.355 9.075 8.300 0.700 0.000 0.447 114 I N 0.088 120.903 120.570 0.409 0.000 2.365 114 I HA 0.131 4.569 4.170 0.260 -0.112 0.291 114 I C -0.518 175.727 176.117 0.214 0.000 1.004 114 I CA -0.019 61.462 61.300 0.302 0.000 1.311 114 I CB 1.762 39.962 38.000 0.334 0.000 1.401 114 I HN 0.694 9.042 8.210 0.395 0.099 0.491 115 C N 9.520 128.916 119.300 0.160 0.000 2.265 115 C HA 0.234 4.735 4.460 0.068 0.000 0.332 115 C C 0.160 175.228 174.990 0.129 0.000 1.248 115 C CA -0.848 58.243 59.018 0.121 0.000 1.727 115 C CB -0.326 27.499 27.740 0.141 0.000 2.348 115 C HN 0.900 9.219 8.230 0.148 0.000 0.519 116 T N 5.663 120.301 114.554 0.140 0.000 3.223 116 T HA 0.078 4.506 4.350 0.130 0.000 0.259 116 T C -1.406 173.392 174.700 0.162 0.000 1.015 116 T CA 0.227 62.416 62.100 0.148 0.000 0.908 116 T CB -0.538 68.425 68.868 0.157 0.000 1.054 116 T HN 0.313 8.522 8.240 0.130 0.109 0.567 117 A N -1.081 121.842 122.820 0.171 0.000 2.511 117 A HA 0.131 4.538 4.320 0.145 0.000 0.293 117 A C -2.700 174.974 177.584 0.150 0.000 1.098 117 A CA -0.491 51.651 52.037 0.174 0.000 0.643 117 A CB 1.977 21.116 19.000 0.232 0.000 1.302 117 A HN -0.822 7.346 8.150 0.163 0.080 0.446 118 K N 0.602 121.087 120.400 0.141 0.000 2.110 118 K HA -0.071 4.311 4.320 0.104 0.000 0.260 118 K C -0.394 176.234 176.600 0.046 0.000 1.126 118 K CA 0.152 56.504 56.287 0.108 0.000 1.005 118 K CB -0.842 31.725 32.500 0.112 0.000 1.336 118 K HN 0.213 8.554 8.250 0.151 0.000 0.369 119 T N 5.018 119.505 114.554 -0.113 0.000 3.455 119 T HA 0.074 3.761 4.350 -1.106 0.000 0.286 119 T C 0.550 174.871 174.700 -0.632 0.000 1.157 119 T CA -0.383 61.315 62.100 -0.671 0.000 1.090 119 T CB -0.587 67.933 68.868 -0.579 0.000 1.112 119 T HN 0.010 8.250 8.240 0.001 0.000 0.779 120 E N 6.052 126.106 120.200 -0.243 0.000 2.358 120 E HA -0.145 4.109 4.350 -0.160 0.000 0.195 120 E C -0.234 176.317 176.600 -0.082 0.000 1.010 120 E CA 2.281 58.633 56.400 -0.081 0.000 0.856 120 E CB 0.031 29.791 29.700 0.099 0.000 0.795 120 E HN -0.221 8.162 8.360 0.038 0.000 0.504 121 W N -7.128 114.092 121.300 -0.133 0.000 3.197 121 W HA 0.031 4.607 4.660 -0.139 0.000 0.274 121 W C -0.094 176.292 176.519 -0.221 0.000 1.297 121 W CA -0.529 56.729 57.345 -0.146 0.000 1.662 121 W CB -0.328 29.070 29.460 -0.103 0.000 1.106 121 W HN -0.496 7.448 8.180 -0.311 0.050 0.663 122 L N -0.596 120.156 121.223 -0.784 0.000 2.463 122 L HA 0.003 3.914 4.340 -0.715 0.000 0.219 122 L C -0.489 175.904 176.870 -0.795 0.000 1.088 122 L CA 0.494 54.834 54.840 -0.834 0.000 0.849 122 L CB 0.330 41.873 42.059 -0.859 0.000 1.012 122 L HN -0.716 6.764 8.230 -0.967 0.169 0.468 123 D N -1.280 118.599 120.400 -0.869 0.000 2.450 123 D HA -0.289 3.744 4.640 -1.011 0.000 0.247 123 D C 1.214 177.275 176.300 -0.399 0.000 1.162 123 D CA 2.497 56.072 54.000 -0.708 0.000 0.879 123 D CB 0.507 41.062 40.800 -0.409 0.000 1.163 123 D HN -0.923 6.878 8.370 -0.778 0.103 0.472 124 G N 4.601 113.168 108.800 -0.387 0.000 2.234 124 G HA2 -0.358 3.000 3.960 -1.003 0.000 0.235 124 G HA3 -0.358 3.274 3.960 -0.546 0.000 0.235 124 G C -0.385 173.826 174.900 -1.148 0.000 0.997 124 G CA 0.649 45.278 45.100 -0.787 0.000 0.623 124 G HN 0.262 8.450 8.290 -0.170 0.000 0.514 125 K N -0.252 119.828 120.400 -0.533 0.000 2.240 125 K HA 0.111 4.297 4.320 -0.224 0.000 0.202 125 K C 0.283 177.046 176.600 0.271 0.000 1.053 125 K CA 0.984 57.142 56.287 -0.214 0.000 0.973 125 K CB 1.559 33.920 32.500 -0.231 0.000 0.924 125 K HN -0.173 7.633 8.250 -0.427 0.188 0.477 126 H N -0.405 118.785 119.070 0.200 0.000 2.505 126 H HA 0.118 5.020 4.556 0.341 -0.141 0.351 126 H C 0.026 175.679 175.328 0.543 0.000 1.151 126 H CA -1.084 55.182 56.048 0.364 0.000 1.339 126 H CB 0.759 30.718 29.762 0.327 0.000 1.483 126 H HN -0.230 8.024 8.280 -0.045 0.000 0.558 127 V N 2.235 122.496 119.914 0.577 0.000 2.432 127 V HA -0.067 4.357 4.120 0.506 0.000 0.275 127 V C -0.711 175.669 176.094 0.477 0.000 1.043 127 V CA -0.186 62.388 62.300 0.457 0.000 0.925 127 V CB 0.639 32.614 31.823 0.254 0.000 0.985 127 V HN 0.251 8.728 8.190 0.478 0.000 0.466 128 V N 7.921 128.055 119.914 0.368 0.000 2.383 128 V HA 0.221 4.646 4.120 0.194 -0.189 0.275 128 V C -0.556 175.736 176.094 0.329 0.000 1.036 128 V CA 0.055 62.492 62.300 0.228 0.000 0.889 128 V CB 0.484 32.310 31.823 0.005 0.000 0.985 128 V HN 0.448 8.852 8.190 0.358 0.000 0.459 129 F N 1.380 121.384 119.950 0.089 0.000 2.880 129 F HA 0.413 5.102 4.527 0.269 0.000 0.328 129 F C -2.023 173.673 175.800 -0.173 0.000 1.146 129 F CA -1.970 56.085 58.000 0.091 0.000 1.135 129 F CB 1.680 40.674 39.000 -0.011 0.000 1.151 129 F HN -0.288 7.819 8.300 -0.320 0.000 0.523 130 G N -1.628 106.714 108.800 -0.762 0.000 2.349 130 G HA2 0.182 2.856 3.960 -2.225 0.000 0.294 130 G HA3 0.182 3.439 3.960 -1.230 -0.035 0.294 130 G C -2.961 171.517 174.900 -0.703 0.000 1.380 130 G CA 0.794 45.150 45.100 -1.241 0.000 0.811 130 G HN -0.916 7.106 8.290 -0.446 0.000 0.519 131 K N -2.514 117.544 120.400 -0.570 0.000 2.480 131 K HA 0.569 4.862 4.320 -0.176 -0.079 0.258 131 K C -1.579 174.943 176.600 -0.131 0.000 0.990 131 K CA -1.703 54.453 56.287 -0.219 0.000 0.857 131 K CB 5.492 37.962 32.500 -0.050 0.000 1.384 131 K HN -0.166 7.667 8.250 -0.695 0.000 0.446 132 V N 2.939 122.833 119.914 -0.034 0.000 2.338 132 V HA 0.014 4.086 4.120 -0.080 0.000 0.255 132 V C 0.384 176.420 176.094 -0.097 0.000 1.082 132 V CA -0.993 61.277 62.300 -0.049 0.000 0.951 132 V CB -1.503 30.329 31.823 0.016 0.000 1.102 132 V HN 0.266 8.335 8.190 -0.013 0.113 0.489 133 K N 8.762 129.078 120.400 -0.140 0.000 1.984 133 K HA -0.172 4.103 4.320 -0.075 0.000 0.209 133 K C -0.313 176.216 176.600 -0.118 0.000 1.046 133 K CA 1.782 58.002 56.287 -0.113 0.000 0.934 133 K CB 0.554 32.984 32.500 -0.116 0.000 0.717 133 K HN 0.227 8.371 8.250 -0.176 0.000 0.438 134 E N -3.848 116.247 120.200 -0.175 0.000 2.308 134 E HA 0.098 4.377 4.350 -0.119 0.000 0.275 134 E C -1.293 175.174 176.600 -0.223 0.000 0.890 134 E CA -0.288 56.015 56.400 -0.162 0.000 0.754 134 E CB 2.069 31.683 29.700 -0.143 0.000 1.207 134 E HN -0.332 7.887 8.360 -0.235 0.000 0.426 135 G N 4.145 112.845 108.800 -0.166 0.000 2.485 135 G HA2 -0.178 3.695 3.960 -0.146 0.000 0.181 135 G HA3 -0.178 3.625 3.960 -0.263 0.000 0.181 135 G C 0.789 175.631 174.900 -0.096 0.000 0.999 135 G CA 0.577 45.574 45.100 -0.172 0.000 0.721 135 G HN 0.491 8.711 8.290 -0.117 0.000 0.486 136 M N 0.560 120.120 119.600 -0.067 0.000 2.195 136 M HA -0.442 4.049 4.480 0.019 0.000 0.260 136 M C 1.310 177.616 176.300 0.011 0.000 1.066 136 M CA 1.980 57.277 55.300 -0.006 0.000 1.089 136 M CB -1.018 31.584 32.600 0.004 0.000 1.377 136 M HN 0.235 8.475 8.290 -0.084 0.000 0.411 137 N N -0.868 117.826 118.700 -0.009 0.000 2.120 137 N HA -0.232 4.519 4.740 0.018 0.000 0.188 137 N C 2.087 177.603 175.510 0.010 0.000 1.024 137 N CA 3.340 56.392 53.050 0.003 0.000 0.852 137 N CB -0.276 38.205 38.487 -0.011 0.000 1.003 137 N HN 0.248 8.593 8.380 -0.031 0.017 0.424 138 I N -0.993 119.571 120.570 -0.010 0.000 2.353 138 I HA -0.340 3.826 4.170 -0.005 0.000 0.248 138 I C 1.593 177.727 176.117 0.029 0.000 1.119 138 I CA 2.164 63.460 61.300 -0.007 0.000 1.417 138 I CB -1.033 36.944 38.000 -0.039 0.000 1.078 138 I HN -0.180 7.902 8.210 -0.033 0.108 0.421 139 V N 1.336 121.278 119.914 0.047 0.000 2.343 139 V HA -0.525 3.669 4.120 0.123 0.000 0.247 139 V C 1.740 177.899 176.094 0.109 0.000 1.051 139 V CA 4.949 67.310 62.300 0.102 0.000 1.036 139 V CB -0.693 31.206 31.823 0.126 0.000 0.654 139 V HN 0.215 8.340 8.190 0.024 0.080 0.451 140 E N -0.196 120.058 120.200 0.090 0.000 2.051 140 E HA -0.476 3.942 4.350 0.113 0.000 0.192 140 E C 1.792 178.462 176.600 0.116 0.000 0.991 140 E CA 3.174 59.633 56.400 0.099 0.000 0.799 140 E CB -0.050 29.697 29.700 0.079 0.000 0.748 140 E HN 0.270 8.562 8.360 0.070 0.110 0.449 141 A N -1.032 121.847 122.820 0.099 0.000 1.940 141 A HA -0.253 4.170 4.320 0.172 0.000 0.219 141 A C 2.424 180.104 177.584 0.159 0.000 1.176 141 A CA 2.889 55.001 52.037 0.124 0.000 0.631 141 A CB -0.847 18.185 19.000 0.053 0.000 0.814 141 A HN 0.025 8.152 8.150 0.070 0.065 0.446 142 M N -1.767 117.894 119.600 0.102 0.000 2.099 142 M HA -0.395 4.105 4.480 0.033 0.000 0.262 142 M C 2.589 178.986 176.300 0.163 0.000 1.067 142 M CA 3.638 58.991 55.300 0.088 0.000 1.124 142 M CB 0.140 32.777 32.600 0.061 0.000 1.353 142 M HN -0.136 8.095 8.290 0.085 0.109 0.410 143 E N -0.354 119.944 120.200 0.164 0.000 2.150 143 E HA -0.395 4.055 4.350 0.167 0.000 0.193 143 E C 2.582 179.280 176.600 0.163 0.000 0.985 143 E CA 3.049 59.549 56.400 0.166 0.000 0.814 143 E CB -0.298 29.496 29.700 0.158 0.000 0.752 143 E HN 0.258 8.529 8.360 0.150 0.179 0.466 144 R N -2.120 118.492 120.500 0.188 0.000 2.159 144 R HA -0.203 4.172 4.340 0.058 0.000 0.237 144 R C 1.329 177.638 176.300 0.016 0.000 1.131 144 R CA 2.465 58.637 56.100 0.119 0.000 0.982 144 R CB -0.161 30.240 30.300 0.168 0.000 0.868 144 R HN -0.058 8.236 8.270 0.208 0.102 0.453 145 F N -2.733 117.234 119.950 0.027 0.000 2.750 145 F HA 0.186 4.725 4.527 0.021 0.000 0.297 145 F C -1.431 174.382 175.800 0.023 0.000 1.138 145 F CA -0.712 57.298 58.000 0.018 0.000 1.346 145 F CB 0.085 39.085 39.000 0.000 0.000 0.965 145 F HN -0.544 7.887 8.300 0.458 0.143 0.514 146 G N -1.184 107.709 108.800 0.155 0.000 2.705 146 G HA2 0.585 4.623 3.960 0.129 0.000 0.299 146 G HA3 0.585 4.630 3.960 0.142 0.000 0.299 146 G C -1.738 173.220 174.900 0.097 0.000 1.315 146 G CA -1.084 44.094 45.100 0.130 0.000 1.045 146 G HN -0.090 8.111 8.290 0.132 0.167 0.517 147 S N -2.841 112.922 115.700 0.106 0.000 2.587 147 S HA 0.288 4.805 4.470 0.078 0.000 0.269 147 S C 0.020 174.683 174.600 0.105 0.000 1.154 147 S CA -0.645 57.608 58.200 0.088 0.000 0.824 147 S CB 3.879 67.119 63.200 0.066 0.000 1.118 147 S HN -0.366 8.019 8.310 0.124 0.000 0.462 148 R N 0.528 121.083 120.500 0.091 0.000 2.310 148 R HA -0.145 4.271 4.340 0.128 0.000 0.202 148 R C -0.235 176.116 176.300 0.083 0.000 0.933 148 R CA 1.597 57.755 56.100 0.097 0.000 1.054 148 R CB -0.061 30.285 30.300 0.076 0.000 0.985 148 R HN 0.450 8.763 8.270 0.072 0.000 0.489 149 N N -2.571 116.173 118.700 0.073 0.000 2.461 149 N HA -0.040 4.733 4.740 0.055 0.000 0.188 149 N C 0.328 175.883 175.510 0.074 0.000 1.134 149 N CA -0.760 52.328 53.050 0.062 0.000 0.878 149 N CB -0.612 37.905 38.487 0.051 0.000 0.972 149 N HN -0.345 8.018 8.380 0.071 0.061 0.456 150 G N -2.218 106.640 108.800 0.096 0.000 2.171 150 G HA2 -0.421 3.623 3.960 0.140 0.000 0.238 150 G HA3 -0.421 3.602 3.960 0.104 0.000 0.238 150 G C -1.015 173.948 174.900 0.106 0.000 1.039 150 G CA 0.344 45.512 45.100 0.113 0.000 0.759 150 G HN -0.626 7.667 8.290 0.104 0.060 0.501 151 K N -0.901 119.557 120.400 0.097 0.000 2.426 151 K HA 0.294 4.668 4.320 0.090 0.000 0.251 151 K C -1.793 174.861 176.600 0.089 0.000 0.941 151 K CA -1.845 54.494 56.287 0.086 0.000 0.808 151 K CB 3.414 35.954 32.500 0.067 0.000 1.265 151 K HN -0.269 8.306 8.250 0.094 -0.269 0.432 152 T N -0.244 114.354 114.554 0.074 0.000 3.071 152 T HA 0.144 4.688 4.350 0.098 -0.134 0.311 152 T C -0.426 174.301 174.700 0.046 0.000 1.042 152 T CA -0.876 61.264 62.100 0.068 0.000 1.028 152 T CB 2.494 71.389 68.868 0.045 0.000 1.068 152 T HN 0.120 8.397 8.240 0.061 0.000 0.451 153 S N 7.878 123.642 115.700 0.107 0.000 3.243 153 S HA -0.541 4.049 4.470 0.200 0.000 0.333 153 S C 0.049 174.664 174.600 0.026 0.000 0.913 153 S CA 1.552 59.809 58.200 0.095 0.000 1.310 153 S CB -0.407 62.786 63.200 -0.012 0.000 0.894 153 S HN 0.931 9.344 8.310 0.172 0.000 0.498 154 K N -2.400 118.028 120.400 0.047 0.000 11.134 154 K HA -0.480 3.863 4.320 0.038 0.000 0.527 154 K C -0.494 176.115 176.600 0.016 0.000 0.391 154 K CA 2.574 58.878 56.287 0.028 0.000 1.928 154 K CB -0.675 31.835 32.500 0.017 0.000 0.781 154 K HN 0.539 8.831 8.250 0.071 0.000 1.243 155 K N -0.615 119.779 120.400 -0.009 0.000 2.767 155 K HA 0.176 4.498 4.320 0.004 0.000 0.286 155 K C -1.873 174.695 176.600 -0.054 0.000 1.177 155 K CA -0.391 55.890 56.287 -0.011 0.000 1.078 155 K CB 1.751 34.257 32.500 0.010 0.000 1.358 155 K HN 0.000 8.418 8.250 -0.026 -0.184 0.531 156 I N 5.810 126.303 120.570 -0.129 0.000 2.474 156 I HA 0.359 4.568 4.170 -0.202 -0.160 0.287 156 I C -1.088 174.943 176.117 -0.143 0.000 1.048 156 I CA -0.111 61.020 61.300 -0.281 0.000 1.383 156 I CB 0.900 38.526 38.000 -0.623 0.000 1.412 156 I HN 0.126 8.262 8.210 -0.124 0.000 0.531 157 T N 2.102 116.640 114.554 -0.027 0.000 2.903 157 T HA 0.299 4.872 4.350 0.370 0.000 0.299 157 T C -1.067 173.787 174.700 0.255 0.000 1.093 157 T CA -2.939 59.270 62.100 0.182 0.000 1.002 157 T CB 3.108 72.030 68.868 0.090 0.000 1.127 157 T HN 0.714 8.914 8.240 -0.066 0.000 0.488 158 I N 2.834 123.565 120.570 0.269 0.000 2.505 158 I HA -0.146 4.361 4.170 0.376 -0.111 0.287 158 I C 1.125 177.329 176.117 0.145 0.000 1.104 158 I CA 0.713 62.145 61.300 0.219 0.000 1.387 158 I CB -1.997 36.011 38.000 0.014 0.000 1.404 158 I HN 0.630 9.039 8.210 0.190 -0.086 0.528 159 A N 9.791 132.715 122.820 0.173 0.000 1.840 159 A HA -0.162 4.209 4.320 0.085 0.000 0.214 159 A C -0.814 176.829 177.584 0.098 0.000 1.198 159 A CA 2.282 54.389 52.037 0.116 0.000 0.608 159 A CB 0.794 19.863 19.000 0.115 0.000 0.839 159 A HN 0.526 8.819 8.150 0.237 0.000 0.443 160 D N -5.831 114.646 120.400 0.128 0.000 2.622 160 D HA 0.338 5.009 4.640 0.050 0.000 0.255 160 D C -2.258 174.088 176.300 0.076 0.000 1.246 160 D CA -0.170 53.877 54.000 0.079 0.000 0.795 160 D CB 4.214 45.055 40.800 0.068 0.000 1.369 160 D HN -0.677 7.806 8.370 0.188 0.000 0.425 161 C N -0.619 118.669 119.300 -0.020 0.000 2.401 161 C HA 0.211 4.668 4.460 -0.005 0.000 0.356 161 C C -0.305 174.479 174.990 -0.344 0.000 1.192 161 C CA -0.902 58.051 59.018 -0.108 0.000 2.028 161 C CB 4.302 31.987 27.740 -0.092 0.000 2.344 161 C HN 0.377 8.589 8.230 -0.030 0.000 0.525 162 G N -0.431 107.985 108.800 -0.640 0.000 2.601 162 G HA2 0.097 3.489 3.960 -0.947 0.000 0.214 162 G HA3 0.097 2.667 3.960 -2.456 -0.084 0.214 162 G C -2.006 172.706 174.900 -0.314 0.000 2.067 162 G CA -0.204 44.236 45.100 -1.100 0.000 0.774 162 G HN 0.327 8.343 8.290 -0.457 0.000 0.729 163 Q N 0.102 119.822 119.800 -0.134 0.000 2.284 163 Q HA -0.371 4.018 4.340 0.081 0.000 0.314 163 Q C -1.669 174.404 176.000 0.122 0.000 1.165 163 Q CA 0.276 56.099 55.803 0.034 0.000 0.746 163 Q CB -1.098 27.630 28.738 -0.016 0.000 0.890 163 Q HN 0.070 8.260 8.270 -0.132 0.000 0.318 164 L N 5.532 126.863 121.223 0.180 0.000 2.358 164 L HA 0.199 4.640 4.340 0.168 0.000 0.274 164 L C -0.780 176.142 176.870 0.087 0.000 1.136 164 L CA -0.906 54.029 54.840 0.159 0.000 0.970 164 L CB -0.829 41.333 42.059 0.170 0.000 1.314 164 L HN 0.497 8.844 8.230 0.195 0.000 0.427 165 E N 0.000 120.240 120.200 0.066 0.000 2.725 165 E HA 0.000 4.373 4.350 0.038 0.000 0.291 165 E CA 0.000 56.425 56.400 0.041 0.000 0.976 165 E CB 0.000 29.717 29.700 0.029 0.000 0.812 165 E HN 0.000 8.402 8.360 0.070 0.000 0.440