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 1fm1_1_A DATA FIRST_RESID 7 DATA SEQUENCE TLKWSKMNLT YRIVNYTPDM THSEVEKAFK KAFKVWSDVT PLNFTRLHDG DATA SEQUENCE IADIMISFGI KEHGDFYPFD GPSGLLAHAF PPGPNYGGDA HFDDDETWTS DATA SEQUENCE SSKGYNLFLV AAHEFGHSLG LDHSKDPGAL MFPIYTYTGK SHFMLPDDDV DATA SEQUENCE QGIQSLYG 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 7 T HA 0.000 4.314 4.350 -0.060 0.000 0.228 7 T C 0.000 174.651 174.700 -0.082 0.000 1.109 7 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 7 T CB 0.000 68.841 68.868 -0.046 0.000 0.612 8 L N 4.349 125.521 121.223 -0.086 0.000 2.276 8 L HA 0.207 4.480 4.340 -0.112 0.000 0.286 8 L C -1.265 175.525 176.870 -0.134 0.000 1.061 8 L CA -0.203 54.574 54.840 -0.106 0.000 0.807 8 L CB 0.278 42.283 42.059 -0.090 0.000 1.177 8 L HN -0.117 8.071 8.230 -0.070 0.000 0.429 9 K N -0.544 119.762 120.400 -0.157 0.000 2.607 9 K HA 0.233 4.524 4.320 -0.048 0.000 0.287 9 K C -1.506 175.065 176.600 -0.048 0.000 0.996 9 K CA -1.535 54.670 56.287 -0.137 0.000 0.876 9 K CB 1.098 33.388 32.500 -0.350 0.000 1.496 9 K HN -0.054 8.103 8.250 -0.155 0.000 0.415 10 W N 1.913 123.300 121.300 0.145 0.000 2.170 10 W HA 0.033 4.752 4.660 0.099 0.000 0.336 10 W C 0.241 176.817 176.519 0.095 0.000 1.283 10 W CA 0.446 57.875 57.345 0.140 0.000 1.224 10 W CB 0.171 29.744 29.460 0.189 0.000 1.132 10 W HN 0.110 8.705 8.180 0.691 0.000 0.571 11 S N 1.133 117.002 115.700 0.282 0.000 2.607 11 S HA -0.014 4.526 4.470 0.118 0.000 0.224 11 S C -0.626 174.080 174.600 0.178 0.000 0.969 11 S CA 0.895 59.195 58.200 0.166 0.000 0.927 11 S CB -0.272 62.994 63.200 0.109 0.000 0.772 11 S HN 0.101 8.590 8.310 0.298 0.000 0.533 12 K N -2.869 117.674 120.400 0.239 0.000 2.556 12 K HA 0.158 4.546 4.320 0.112 0.000 0.274 12 K C -1.752 174.911 176.600 0.105 0.000 0.966 12 K CA -1.058 55.313 56.287 0.140 0.000 0.865 12 K CB 2.023 34.578 32.500 0.093 0.000 1.444 12 K HN -0.448 7.952 8.250 0.365 0.069 0.433 13 M N -0.763 118.849 119.600 0.021 0.000 2.495 13 M HA 0.110 4.539 4.480 -0.085 0.000 0.237 13 M C -1.296 174.877 176.300 -0.212 0.000 1.131 13 M CA -0.033 55.217 55.300 -0.084 0.000 1.032 13 M CB -0.126 32.436 32.600 -0.063 0.000 1.513 13 M HN 0.353 8.657 8.290 0.023 0.000 0.488 14 N N 0.429 119.033 118.700 -0.159 0.000 2.426 14 N HA 0.142 4.729 4.740 -0.254 0.000 0.275 14 N C -1.153 174.202 175.510 -0.258 0.000 1.019 14 N CA -0.345 52.584 53.050 -0.202 0.000 0.941 14 N CB 0.517 38.939 38.487 -0.110 0.000 1.123 14 N HN -0.381 7.878 8.380 -0.079 0.074 0.486 15 L N 3.956 124.973 121.223 -0.344 0.000 2.424 15 L HA 0.437 4.603 4.340 -0.289 0.000 0.258 15 L C -1.479 175.304 176.870 -0.146 0.000 0.995 15 L CA -1.073 53.574 54.840 -0.322 0.000 0.821 15 L CB 4.421 46.184 42.059 -0.495 0.000 1.383 15 L HN 0.467 8.468 8.230 -0.382 0.000 0.410 16 T N -2.980 111.535 114.554 -0.065 0.000 2.906 16 T HA 0.849 5.324 4.350 -0.076 -0.171 0.295 16 T C -1.345 173.397 174.700 0.070 0.000 1.075 16 T CA -2.059 60.013 62.100 -0.047 0.000 1.005 16 T CB 3.421 72.228 68.868 -0.102 0.000 1.136 16 T HN 0.016 8.204 8.240 -0.088 0.000 0.498 17 Y N -3.221 117.044 120.300 -0.057 0.000 2.597 17 Y HA 0.790 5.478 4.550 -0.001 -0.139 0.340 17 Y C -2.983 172.873 175.900 -0.073 0.000 1.097 17 Y CA -2.236 55.847 58.100 -0.028 0.000 1.037 17 Y CB 3.455 41.937 38.460 0.036 0.000 1.305 17 Y HN 0.040 7.971 8.280 -0.582 0.000 0.463 18 R N -0.424 120.100 120.500 0.040 0.000 2.564 18 R HA 0.455 4.692 4.340 -0.172 0.000 0.284 18 R C -2.130 174.139 176.300 -0.051 0.000 1.031 18 R CA -1.175 54.880 56.100 -0.075 0.000 0.904 18 R CB 4.612 34.856 30.300 -0.093 0.000 1.199 18 R HN -0.223 8.128 8.270 0.135 0.000 0.443 19 I N 5.780 126.287 120.570 -0.104 0.000 2.337 19 I HA -0.022 4.115 4.170 -0.258 -0.121 0.291 19 I C 0.186 176.146 176.117 -0.262 0.000 1.046 19 I CA 0.189 61.350 61.300 -0.231 0.000 1.324 19 I CB -0.138 37.690 38.000 -0.288 0.000 1.409 19 I HN 0.488 8.642 8.210 -0.094 0.000 0.494 20 V N 9.790 129.571 119.914 -0.221 0.000 2.358 20 V HA -0.341 3.700 4.120 -0.131 0.000 0.246 20 V C -0.168 175.788 176.094 -0.231 0.000 1.047 20 V CA 2.669 64.869 62.300 -0.166 0.000 1.035 20 V CB 0.612 32.374 31.823 -0.101 0.000 0.658 20 V HN 0.847 8.910 8.190 -0.211 0.000 0.452 21 N N -4.602 113.916 118.700 -0.303 0.000 2.961 21 N HA 0.005 4.443 4.740 -0.503 0.000 0.245 21 N C -2.372 172.894 175.510 -0.406 0.000 1.404 21 N CA -0.863 51.975 53.050 -0.354 0.000 0.880 21 N CB 0.767 39.209 38.487 -0.074 0.000 1.461 21 N HN -0.711 7.509 8.380 -0.266 0.000 0.510 22 Y N -1.465 118.778 120.300 -0.095 0.000 2.645 22 Y HA 0.102 4.684 4.550 0.054 0.000 0.341 22 Y C -0.275 175.443 175.900 -0.304 0.000 1.234 22 Y CA -0.411 57.610 58.100 -0.131 0.000 1.352 22 Y CB 1.413 39.693 38.460 -0.299 0.000 1.556 22 Y HN 0.004 8.162 8.280 -0.204 0.000 0.607 23 T N -1.787 112.638 114.554 -0.216 0.000 2.863 23 T HA 0.443 4.569 4.350 -0.374 0.000 0.285 23 T C -0.516 174.151 174.700 -0.056 0.000 1.009 23 T CA -4.350 57.533 62.100 -0.361 0.000 0.989 23 T CB 1.638 70.098 68.868 -0.679 0.000 1.004 23 T HN 0.032 8.255 8.240 -0.029 0.000 0.455 24 P HA 0.044 4.484 4.420 0.034 0.000 0.226 24 P C -0.469 176.836 177.300 0.008 0.000 1.153 24 P CA 0.990 64.099 63.100 0.015 0.000 0.777 24 P CB 0.212 31.920 31.700 0.013 0.000 0.794 25 D N -0.971 119.435 120.400 0.009 0.000 2.149 25 D HA -0.216 4.438 4.640 0.024 0.000 0.198 25 D C 0.083 176.402 176.300 0.032 0.000 0.990 25 D CA 2.176 56.196 54.000 0.034 0.000 0.839 25 D CB 0.351 41.206 40.800 0.092 0.000 0.948 25 D HN -0.168 8.130 8.370 -0.011 0.066 0.460 26 M N -4.267 115.351 119.600 0.030 0.000 2.667 26 M HA 0.284 4.774 4.480 0.017 0.000 0.286 26 M C -1.982 174.330 176.300 0.020 0.000 1.270 26 M CA -1.132 54.184 55.300 0.027 0.000 0.826 26 M CB 4.321 36.949 32.600 0.046 0.000 1.743 26 M HN -0.700 7.593 8.290 0.020 0.010 0.460 27 T N -3.648 110.901 114.554 -0.009 0.000 2.813 27 T HA 0.093 4.373 4.350 -0.117 0.000 0.297 27 T C 0.808 175.504 174.700 -0.005 0.000 1.036 27 T CA -0.770 61.294 62.100 -0.060 0.000 1.044 27 T CB 1.380 70.200 68.868 -0.081 0.000 0.993 27 T HN -0.016 8.219 8.240 -0.008 0.000 0.535 28 H N 1.698 120.611 119.070 -0.261 0.000 2.387 28 H HA -0.309 3.854 4.556 -0.655 0.000 0.299 28 H C 2.267 177.404 175.328 -0.317 0.000 1.090 28 H CA 3.316 59.020 56.048 -0.573 0.000 1.332 28 H CB -0.037 29.175 29.762 -0.917 0.000 1.386 28 H HN 0.542 8.635 8.280 -0.312 0.000 0.516 29 S N -0.163 115.505 115.700 -0.055 0.000 2.370 29 S HA -0.324 4.144 4.470 -0.003 0.000 0.226 29 S C 2.097 176.706 174.600 0.016 0.000 1.033 29 S CA 3.456 61.647 58.200 -0.015 0.000 1.011 29 S CB -0.083 63.106 63.200 -0.017 0.000 0.852 29 S HN 0.216 8.477 8.310 -0.071 0.007 0.457 30 E N 0.883 121.090 120.200 0.010 0.000 2.077 30 E HA -0.247 4.116 4.350 0.020 0.000 0.193 30 E C 2.474 179.093 176.600 0.031 0.000 0.989 30 E CA 2.683 59.096 56.400 0.022 0.000 0.800 30 E CB -0.234 29.477 29.700 0.019 0.000 0.746 30 E HN -0.801 7.550 8.360 -0.005 0.006 0.452 31 V N -0.315 119.633 119.914 0.057 0.000 2.379 31 V HA -0.454 3.633 4.120 -0.055 0.000 0.245 31 V C 2.021 178.210 176.094 0.159 0.000 1.044 31 V CA 4.034 66.382 62.300 0.079 0.000 1.036 31 V CB -0.536 31.448 31.823 0.267 0.000 0.664 31 V HN -0.547 7.599 8.190 0.056 0.078 0.453 32 E N -0.360 119.977 120.200 0.228 0.000 2.038 32 E HA -0.409 4.226 4.350 0.474 0.000 0.195 32 E C 2.431 179.171 176.600 0.233 0.000 1.000 32 E CA 3.788 60.370 56.400 0.303 0.000 0.803 32 E CB -0.266 29.557 29.700 0.206 0.000 0.750 32 E HN 0.107 8.557 8.360 0.150 0.000 0.448 33 K N -2.359 118.124 120.400 0.139 0.000 2.209 33 K HA -0.249 4.156 4.320 0.142 0.000 0.204 33 K C 2.048 178.715 176.600 0.111 0.000 1.048 33 K CA 2.807 59.165 56.287 0.117 0.000 0.940 33 K CB -0.483 32.059 32.500 0.070 0.000 0.729 33 K HN -0.408 7.907 8.250 0.107 0.000 0.451 34 A N -0.010 122.836 122.820 0.044 0.000 1.877 34 A HA -0.238 4.144 4.320 0.103 0.000 0.216 34 A C 2.279 179.876 177.584 0.022 0.000 1.186 34 A CA 2.888 54.923 52.037 -0.003 0.000 0.620 34 A CB -0.950 17.926 19.000 -0.207 0.000 0.822 34 A HN -0.514 7.536 8.150 0.026 0.116 0.443 35 F N -2.916 117.126 119.950 0.152 0.000 2.186 35 F HA -0.333 4.198 4.527 0.008 0.000 0.299 35 F C 2.042 177.939 175.800 0.162 0.000 1.090 35 F CA 3.271 61.328 58.000 0.095 0.000 1.307 35 F CB -0.506 38.565 39.000 0.119 0.000 1.019 35 F HN -0.606 7.655 8.300 -0.066 0.000 0.489 36 K N -0.383 120.246 120.400 0.382 0.000 2.063 36 K HA -0.460 4.094 4.320 0.390 0.000 0.208 36 K C 2.352 179.108 176.600 0.259 0.000 1.048 36 K CA 3.951 60.429 56.287 0.319 0.000 0.928 36 K CB -0.441 32.194 32.500 0.224 0.000 0.713 36 K HN -0.260 8.200 8.250 0.352 0.000 0.442 37 K N -1.278 119.269 120.400 0.244 0.000 2.057 37 K HA -0.328 4.104 4.320 0.187 0.000 0.207 37 K C 2.218 179.045 176.600 0.378 0.000 1.049 37 K CA 3.115 59.562 56.287 0.266 0.000 0.931 37 K CB -0.231 32.399 32.500 0.216 0.000 0.714 37 K HN -0.179 8.211 8.250 0.232 0.000 0.440 38 A N -0.356 122.660 122.820 0.327 0.000 1.877 38 A HA -0.216 4.130 4.320 0.045 0.000 0.216 38 A C 2.241 179.720 177.584 -0.175 0.000 1.186 38 A CA 3.013 55.037 52.037 -0.022 0.000 0.620 38 A CB -0.827 17.992 19.000 -0.302 0.000 0.822 38 A HN -0.565 7.682 8.150 0.309 0.088 0.443 39 F N -1.945 117.857 119.950 -0.247 0.000 2.171 39 F HA -0.399 3.643 4.527 -0.808 0.000 0.300 39 F C 1.907 177.640 175.800 -0.111 0.000 1.090 39 F CA 3.835 61.548 58.000 -0.478 0.000 1.293 39 F CB -0.430 38.214 39.000 -0.593 0.000 1.013 39 F HN -0.156 8.049 8.300 -0.158 0.000 0.486 40 K N 0.822 121.331 120.400 0.181 0.000 2.032 40 K HA -0.210 4.211 4.320 0.169 0.000 0.209 40 K C 2.445 179.123 176.600 0.130 0.000 1.048 40 K CA 2.542 58.925 56.287 0.159 0.000 0.927 40 K CB -0.697 31.887 32.500 0.140 0.000 0.712 40 K HN -0.186 8.182 8.250 0.197 0.000 0.441 41 V N -1.028 118.960 119.914 0.122 0.000 2.343 41 V HA -0.301 4.029 4.120 0.037 -0.188 0.247 41 V C 2.680 178.731 176.094 -0.071 0.000 1.051 41 V CA 4.639 66.960 62.300 0.036 0.000 1.036 41 V CB -0.353 31.521 31.823 0.085 0.000 0.654 41 V HN -0.299 7.990 8.190 0.165 0.000 0.451 42 W N -1.972 119.318 121.300 -0.017 0.000 2.453 42 W HA -0.208 4.460 4.660 0.013 0.000 0.289 42 W C 2.676 179.229 176.519 0.056 0.000 1.215 42 W CA 2.716 60.047 57.345 -0.022 0.000 1.297 42 W CB 0.462 29.822 29.460 -0.166 0.000 1.113 42 W HN -0.508 7.780 8.180 0.179 0.000 0.551 43 S N -0.189 115.703 115.700 0.321 0.000 2.453 43 S HA -0.105 4.569 4.470 0.340 0.000 0.231 43 S C 2.446 177.143 174.600 0.161 0.000 1.005 43 S CA 2.467 60.847 58.200 0.299 0.000 0.949 43 S CB -0.179 63.226 63.200 0.342 0.000 0.774 43 S HN 0.465 8.823 8.310 0.278 0.119 0.510 44 D N 3.208 123.677 120.400 0.114 0.000 2.144 44 D HA -0.173 4.506 4.640 0.064 0.000 0.199 44 D C 1.072 177.400 176.300 0.046 0.000 0.984 44 D CA 3.099 57.136 54.000 0.061 0.000 0.834 44 D CB 0.055 40.872 40.800 0.028 0.000 0.955 44 D HN 0.158 8.457 8.370 0.117 0.141 0.465 45 V N -7.160 112.782 119.914 0.047 0.000 3.121 45 V HA 0.404 4.544 4.120 0.032 0.000 0.344 45 V C -1.594 174.545 176.094 0.075 0.000 1.390 45 V CA -1.426 60.899 62.300 0.041 0.000 1.177 45 V CB 0.182 32.010 31.823 0.007 0.000 1.163 45 V HN -0.684 7.538 8.190 0.053 0.000 0.484 46 T N -2.181 112.424 114.554 0.085 0.000 2.993 46 T HA 0.439 4.818 4.350 0.047 0.000 0.312 46 T C -1.938 172.774 174.700 0.021 0.000 1.115 46 T CA -2.706 59.425 62.100 0.052 0.000 1.027 46 T CB 2.377 71.276 68.868 0.051 0.000 1.116 46 T HN -0.708 7.410 8.240 0.094 0.178 0.464 47 P HA 0.129 4.544 4.420 -0.008 0.000 0.258 47 P C -1.348 175.890 177.300 -0.104 0.000 1.319 47 P CA -0.190 62.894 63.100 -0.027 0.000 0.785 47 P CB -0.392 31.306 31.700 -0.002 0.000 1.252 48 L N -1.595 119.526 121.223 -0.170 0.000 2.453 48 L HA -0.192 4.059 4.340 -0.379 -0.138 0.272 48 L C -0.156 176.403 176.870 -0.519 0.000 1.182 48 L CA 0.210 54.805 54.840 -0.410 0.000 0.858 48 L CB 0.514 42.254 42.059 -0.532 0.000 1.120 48 L HN -0.925 7.107 8.230 -0.110 0.132 0.474 49 N N 2.987 121.321 118.700 -0.610 0.000 2.417 49 N HA 0.214 4.789 4.740 -0.275 0.000 0.274 49 N C -1.737 173.381 175.510 -0.654 0.000 0.987 49 N CA -0.480 52.302 53.050 -0.447 0.000 0.912 49 N CB 1.981 40.324 38.487 -0.240 0.000 1.177 49 N HN 0.696 8.732 8.380 -0.574 0.000 0.490 50 F N 3.491 123.359 119.950 -0.137 0.000 2.411 50 F HA 0.463 5.063 4.527 -0.164 -0.172 0.352 50 F C 0.449 176.166 175.800 -0.138 0.000 1.123 50 F CA -0.963 56.916 58.000 -0.201 0.000 1.044 50 F CB 1.552 40.228 39.000 -0.540 0.000 1.135 50 F HN 0.488 8.766 8.300 -0.037 0.000 0.461 51 T N 5.450 119.997 114.554 -0.010 0.000 2.824 51 T HA 0.282 4.581 4.350 -0.085 0.000 0.282 51 T C -1.295 173.138 174.700 -0.444 0.000 0.993 51 T CA -0.322 61.695 62.100 -0.138 0.000 0.967 51 T CB 2.268 71.061 68.868 -0.124 0.000 0.960 51 T HN 0.448 8.675 8.240 -0.021 0.000 0.441 52 R N 7.500 127.668 120.500 -0.554 0.000 2.390 52 R HA 0.217 3.698 4.340 -1.697 -0.160 0.291 52 R C -0.630 175.386 176.300 -0.473 0.000 1.070 52 R CA -0.238 55.317 56.100 -0.909 0.000 1.014 52 R CB 0.864 30.808 30.300 -0.594 0.000 1.007 52 R HN 0.342 8.433 8.270 -0.298 0.000 0.466 53 L N 6.175 127.137 121.223 -0.434 0.000 2.282 53 L HA 0.185 4.472 4.340 -0.088 0.000 0.288 53 L C -0.007 176.774 176.870 -0.148 0.000 1.033 53 L CA -0.855 53.872 54.840 -0.189 0.000 0.807 53 L CB 0.737 42.706 42.059 -0.149 0.000 1.209 53 L HN -0.118 7.771 8.230 -0.569 0.000 0.423 54 H N 1.811 120.819 119.070 -0.103 0.000 2.353 54 H HA -0.233 4.291 4.556 -0.054 0.000 0.300 54 H C -0.299 174.998 175.328 -0.052 0.000 1.090 54 H CA 2.379 58.391 56.048 -0.061 0.000 1.327 54 H CB 0.689 30.427 29.762 -0.039 0.000 1.383 54 H HN 0.458 8.900 8.280 0.269 0.000 0.508 55 D N -3.590 116.855 120.400 0.074 0.000 2.596 55 D HA 0.154 4.798 4.640 0.007 0.000 0.262 55 D C -0.441 175.856 176.300 -0.006 0.000 1.210 55 D CA -0.542 53.471 54.000 0.022 0.000 0.873 55 D CB 2.691 43.510 40.800 0.032 0.000 1.408 55 D HN -0.519 7.897 8.370 0.086 0.006 0.441 56 G N -0.773 108.019 108.800 -0.013 0.000 2.655 56 G HA2 -0.158 3.792 3.960 -0.017 0.000 0.680 56 G HA3 -0.158 3.788 3.960 -0.022 0.000 0.680 56 G C -1.514 173.366 174.900 -0.033 0.000 1.302 56 G CA -0.589 44.498 45.100 -0.022 0.000 0.872 56 G HN -0.117 8.168 8.290 -0.009 0.000 0.540 57 I N 0.424 120.972 120.570 -0.037 0.000 2.396 57 I HA 0.175 4.320 4.170 -0.041 0.000 0.292 57 I C -0.361 175.732 176.117 -0.041 0.000 0.999 57 I CA 0.012 61.285 61.300 -0.045 0.000 1.310 57 I CB 0.653 38.614 38.000 -0.065 0.000 1.404 57 I HN 0.219 8.409 8.210 -0.034 0.000 0.496 58 A N 6.685 129.486 122.820 -0.031 0.000 2.299 58 A HA 0.211 4.515 4.320 -0.027 0.000 0.332 58 A C -0.915 176.688 177.584 0.031 0.000 1.131 58 A CA -1.521 50.507 52.037 -0.015 0.000 0.844 58 A CB 2.722 21.705 19.000 -0.028 0.000 1.251 58 A HN 0.003 8.136 8.150 -0.027 0.000 0.486 59 D N -0.727 119.708 120.400 0.058 0.000 2.097 59 D HA -0.217 4.510 4.640 0.144 0.000 0.195 59 D C 0.659 177.069 176.300 0.184 0.000 0.989 59 D CA 3.231 57.314 54.000 0.137 0.000 0.827 59 D CB 0.693 41.568 40.800 0.125 0.000 0.966 59 D HN -0.198 8.190 8.370 0.030 0.000 0.456 60 I N 0.360 121.035 120.570 0.176 0.000 2.337 60 I HA 0.141 4.629 4.170 0.206 -0.194 0.285 60 I C -1.523 174.689 176.117 0.160 0.000 1.041 60 I CA -0.893 60.530 61.300 0.205 0.000 1.199 60 I CB 0.103 38.270 38.000 0.279 0.000 1.370 60 I HN -0.544 7.758 8.210 0.153 0.000 0.470 61 M N 6.240 125.904 119.600 0.107 0.000 2.238 61 M HA 0.666 5.327 4.480 0.044 -0.155 0.350 61 M C -1.592 174.712 176.300 0.007 0.000 1.138 61 M CA -0.789 54.543 55.300 0.053 0.000 1.040 61 M CB 2.024 34.656 32.600 0.054 0.000 1.639 61 M HN 0.028 8.392 8.290 0.123 0.000 0.451 62 I N 4.624 125.129 120.570 -0.108 0.000 2.412 62 I HA 0.821 5.118 4.170 -0.121 -0.199 0.296 62 I C -0.740 175.216 176.117 -0.268 0.000 0.987 62 I CA -1.222 59.935 61.300 -0.239 0.000 1.180 62 I CB 1.769 39.426 38.000 -0.573 0.000 1.340 62 I HN 0.022 8.164 8.210 -0.115 0.000 0.455 63 S N 4.405 119.951 115.700 -0.257 0.000 2.570 63 S HA 0.594 5.062 4.470 -0.241 -0.143 0.270 63 S C -1.407 172.965 174.600 -0.380 0.000 1.149 63 S CA -1.673 56.371 58.200 -0.260 0.000 0.837 63 S CB 3.276 66.396 63.200 -0.134 0.000 1.124 63 S HN 0.164 8.389 8.310 -0.141 0.000 0.465 64 F N 1.487 121.380 119.950 -0.094 0.000 2.404 64 F HA 0.353 5.033 4.527 0.033 -0.133 0.354 64 F C 0.770 176.529 175.800 -0.067 0.000 1.122 64 F CA -0.204 57.766 58.000 -0.049 0.000 1.080 64 F CB 1.657 40.613 39.000 -0.073 0.000 1.131 64 F HN -0.283 8.325 8.300 0.150 -0.218 0.471 65 G N 2.559 111.380 108.800 0.035 0.000 2.753 65 G HA2 0.600 4.539 3.960 -0.036 0.000 0.285 65 G HA3 0.600 4.462 3.960 -0.163 0.000 0.285 65 G C -2.819 172.059 174.900 -0.036 0.000 1.344 65 G CA -1.760 43.307 45.100 -0.055 0.000 1.050 65 G HN 1.091 9.292 8.290 0.033 0.109 0.532 66 I N -3.154 117.446 120.570 0.051 0.000 3.264 66 I HA 0.319 4.466 4.170 -0.037 0.000 0.315 66 I C -0.410 175.930 176.117 0.371 0.000 1.154 66 I CA -1.835 59.524 61.300 0.098 0.000 0.962 66 I CB 4.199 42.264 38.000 0.107 0.000 1.265 66 I HN -0.073 8.179 8.210 0.070 0.000 0.463 67 K N 2.737 123.335 120.400 0.330 0.000 2.050 67 K HA -0.367 4.306 4.320 0.589 0.000 0.233 67 K C -0.440 176.436 176.600 0.460 0.000 0.929 67 K CA 2.551 59.096 56.287 0.431 0.000 1.037 67 K CB -0.349 32.285 32.500 0.225 0.000 0.663 67 K HN 0.035 8.597 8.250 0.181 -0.202 0.589 68 E N -1.084 119.275 120.200 0.264 0.000 2.290 68 E HA -0.098 4.305 4.350 0.088 0.000 0.277 68 E C -0.594 176.140 176.600 0.222 0.000 1.035 68 E CA 0.928 57.422 56.400 0.158 0.000 0.873 68 E CB -0.070 29.664 29.700 0.057 0.000 1.029 68 E HN 0.243 8.722 8.360 0.199 0.000 0.419 69 H N 1.002 120.097 119.070 0.041 0.000 3.627 69 H HA 0.166 4.743 4.556 0.035 0.000 0.262 69 H C -0.528 174.794 175.328 -0.011 0.000 1.166 69 H CA -0.460 55.614 56.048 0.042 0.000 1.122 69 H CB 0.047 29.873 29.762 0.108 0.000 1.787 69 H HN 0.454 8.542 8.280 -0.319 0.000 0.783 70 G N 0.579 109.113 108.800 -0.443 0.000 2.455 70 G HA2 -0.245 3.517 3.960 -0.331 0.000 0.169 70 G HA3 -0.245 3.568 3.960 -0.245 0.000 0.169 70 G C -1.887 172.693 174.900 -0.532 0.000 1.074 70 G CA -0.207 44.663 45.100 -0.383 0.000 0.796 70 G HN -0.090 7.935 8.290 -0.442 0.000 0.489 71 D N -1.373 118.632 120.400 -0.658 0.000 2.645 71 D HA 0.215 4.560 4.640 -0.492 0.000 0.228 71 D C -0.150 175.818 176.300 -0.552 0.000 1.148 71 D CA -1.075 52.564 54.000 -0.602 0.000 0.860 71 D CB 2.956 43.355 40.800 -0.668 0.000 1.548 71 D HN -0.543 7.452 8.370 -0.625 0.000 0.460 72 F N 0.838 120.529 119.950 -0.432 0.000 2.186 72 F HA -0.119 4.330 4.527 -0.129 0.000 0.299 72 F C 0.355 176.086 175.800 -0.114 0.000 1.090 72 F CA 1.909 59.790 58.000 -0.197 0.000 1.307 72 F CB 0.581 39.574 39.000 -0.012 0.000 1.019 72 F HN 0.125 8.299 8.300 -0.210 0.000 0.489 73 Y N -4.799 115.527 120.300 0.045 0.000 2.662 73 Y HA 0.366 4.904 4.550 -0.020 0.000 0.358 73 Y C -2.787 173.028 175.900 -0.142 0.000 1.041 73 Y CA -4.632 53.445 58.100 -0.039 0.000 1.184 73 Y CB -2.047 36.391 38.460 -0.036 0.000 1.114 73 Y HN -0.648 6.968 8.280 -1.089 0.011 0.650 74 P HA -0.136 4.039 4.420 -0.408 0.000 0.330 74 P C -0.855 176.288 177.300 -0.262 0.000 1.377 74 P CA -0.560 62.380 63.100 -0.267 0.000 0.793 74 P CB 0.859 32.516 31.700 -0.071 0.000 1.813 75 F N -1.562 118.500 119.950 0.187 0.000 2.380 75 F HA -0.098 4.504 4.527 0.126 0.000 0.325 75 F C 0.497 176.351 175.800 0.090 0.000 1.136 75 F CA 0.105 58.183 58.000 0.130 0.000 1.171 75 F CB 0.964 40.034 39.000 0.117 0.000 1.230 75 F HN -0.478 7.863 8.300 0.068 0.000 0.554 76 D N -1.394 119.155 120.400 0.248 0.000 2.363 76 D HA -0.003 4.713 4.640 0.126 0.000 0.214 76 D C 0.186 176.558 176.300 0.119 0.000 1.093 76 D CA -0.417 53.668 54.000 0.142 0.000 0.837 76 D CB 0.825 41.682 40.800 0.094 0.000 0.948 76 D HN 0.207 8.740 8.370 0.271 0.000 0.507 77 G N 1.030 109.916 108.800 0.143 0.000 2.280 77 G HA2 -0.191 3.818 3.960 0.080 0.000 0.277 77 G HA3 -0.191 3.804 3.960 0.058 0.000 0.277 77 G C -2.303 172.614 174.900 0.028 0.000 1.288 77 G CA -0.609 44.537 45.100 0.077 0.000 1.075 77 G HN -0.570 7.782 8.290 0.223 0.073 0.480 78 P HA -0.003 4.367 4.420 -0.084 0.000 0.210 78 P C -0.576 176.687 177.300 -0.063 0.000 1.191 78 P CA 0.792 63.866 63.100 -0.045 0.000 0.917 78 P CB 0.545 32.232 31.700 -0.021 0.000 0.778 79 S N -2.654 113.043 115.700 -0.006 0.000 2.614 79 S HA -0.164 4.267 4.470 -0.065 0.000 0.265 79 S C 0.267 174.838 174.600 -0.048 0.000 1.303 79 S CA -0.488 57.706 58.200 -0.009 0.000 1.000 79 S CB 1.014 64.259 63.200 0.075 0.000 0.935 79 S HN -0.454 7.865 8.310 0.015 0.000 0.551 80 G N -0.477 108.268 108.800 -0.091 0.000 2.541 80 G HA2 -0.276 3.670 3.960 -0.023 0.000 0.208 80 G HA3 -0.276 4.107 3.960 0.012 -0.417 0.208 80 G C -1.704 173.159 174.900 -0.063 0.000 1.191 80 G CA -0.586 44.491 45.100 -0.038 0.000 1.217 80 G HN -0.066 8.139 8.290 -0.141 0.000 0.566 81 L N 3.824 125.077 121.223 0.049 0.000 2.565 81 L HA -0.211 4.146 4.340 0.029 0.000 0.275 81 L C 0.165 177.089 176.870 0.090 0.000 1.137 81 L CA 0.354 55.258 54.840 0.106 0.000 0.915 81 L CB -0.285 41.920 42.059 0.243 0.000 1.232 81 L HN -0.050 8.371 8.230 0.103 -0.128 0.473 82 L N 0.535 121.717 121.223 -0.067 0.000 2.395 82 L HA -0.110 4.481 4.340 -0.196 -0.368 0.218 82 L C -0.410 176.510 176.870 0.082 0.000 1.130 82 L CA 1.044 55.829 54.840 -0.091 0.000 0.826 82 L CB 0.369 42.310 42.059 -0.196 0.000 0.941 82 L HN -0.198 7.973 8.230 -0.097 0.000 0.451 83 A N -6.580 116.238 122.820 -0.003 0.000 2.456 83 A HA 0.191 4.530 4.320 -0.097 -0.077 0.294 83 A C -2.313 175.186 177.584 -0.142 0.000 1.057 83 A CA -0.684 51.203 52.037 -0.250 0.000 0.623 83 A CB 2.191 20.597 19.000 -0.989 0.000 1.338 83 A HN -0.784 7.337 8.150 0.030 0.046 0.464 84 H N -4.446 114.466 119.070 -0.263 0.000 3.037 84 H HA 0.293 4.676 4.556 -0.289 0.000 0.336 84 H C -3.114 171.951 175.328 -0.440 0.000 1.323 84 H CA -0.543 55.316 56.048 -0.314 0.000 1.159 84 H CB 1.892 31.479 29.762 -0.292 0.000 1.882 84 H HN 0.206 8.062 8.280 -0.707 0.000 0.535 85 A N -1.145 121.542 122.820 -0.221 0.000 2.609 85 A HA 0.210 4.421 4.320 -0.292 -0.067 0.291 85 A C -2.149 175.200 177.584 -0.392 0.000 1.096 85 A CA -0.758 51.113 52.037 -0.277 0.000 0.684 85 A CB 2.916 21.795 19.000 -0.202 0.000 1.282 85 A HN 0.267 8.268 8.150 -0.248 0.000 0.412 86 F N -0.924 119.025 119.950 -0.001 0.000 2.470 86 F HA 0.490 5.008 4.527 -0.016 0.000 0.329 86 F C -1.209 174.589 175.800 -0.003 0.000 1.072 86 F CA -1.937 56.061 58.000 -0.004 0.000 0.989 86 F CB 1.788 40.793 39.000 0.009 0.000 1.193 86 F HN -0.063 8.540 8.300 0.086 -0.251 0.481 87 P HA 0.042 4.484 4.420 0.036 0.000 0.271 87 P C -1.897 175.408 177.300 0.009 0.000 1.212 87 P CA -0.737 62.396 63.100 0.056 0.000 0.788 87 P CB -0.562 31.152 31.700 0.024 0.000 0.865 88 P HA -0.066 4.237 4.420 -0.195 0.000 0.272 88 P C -0.886 176.188 177.300 -0.377 0.000 1.223 88 P CA 0.032 62.878 63.100 -0.423 0.000 0.784 88 P CB 0.337 31.385 31.700 -1.087 0.000 0.923 89 G N -1.245 107.359 108.800 -0.326 0.000 2.556 89 G HA2 0.069 3.906 3.960 -0.205 0.000 0.294 89 G HA3 0.069 3.985 3.960 -0.073 0.000 0.294 89 G C -2.319 172.573 174.900 -0.013 0.000 1.516 89 G CA -0.373 44.637 45.100 -0.151 0.000 0.824 89 G HN -0.350 7.752 8.290 -0.312 0.000 0.535 90 P HA 0.026 4.528 4.420 0.138 0.000 0.269 90 P C -1.587 175.745 177.300 0.052 0.000 1.601 90 P CA -0.381 62.763 63.100 0.073 0.000 0.831 90 P CB -1.744 29.984 31.700 0.048 0.000 1.688 91 N N -0.439 118.294 118.700 0.055 0.000 3.674 91 N HA -0.075 4.625 4.740 -0.067 0.000 0.310 91 N C -0.068 175.432 175.510 -0.016 0.000 1.281 91 N CA -0.620 52.428 53.050 -0.003 0.000 0.629 91 N CB 0.377 38.904 38.487 0.067 0.000 3.596 91 N HN -0.377 7.916 8.380 0.077 0.133 0.461 92 Y N -1.078 119.249 120.300 0.046 0.000 2.224 92 Y HA -0.204 4.401 4.550 0.092 0.000 0.289 92 Y C 1.280 177.240 175.900 0.101 0.000 1.146 92 Y CA 2.608 60.746 58.100 0.064 0.000 1.182 92 Y CB 0.115 38.579 38.460 0.007 0.000 0.983 92 Y HN -0.011 8.430 8.280 0.268 0.000 0.524 93 G N -5.152 103.780 108.800 0.220 0.000 2.825 93 G HA2 -0.374 3.745 3.960 0.264 0.000 0.241 93 G HA3 -0.374 3.728 3.960 0.121 -0.069 0.241 93 G C 0.296 175.340 174.900 0.239 0.000 1.239 93 G CA 0.611 45.831 45.100 0.200 0.000 0.859 93 G HN -0.687 7.949 8.290 0.189 -0.233 0.598 94 G N 0.147 109.097 108.800 0.250 0.000 2.189 94 G HA2 -0.455 3.714 3.960 0.349 0.000 0.267 94 G HA3 -0.455 3.818 3.960 0.523 0.000 0.267 94 G C -0.544 174.505 174.900 0.249 0.000 0.975 94 G CA 0.376 45.685 45.100 0.348 0.000 0.644 94 G HN -0.105 8.130 8.290 0.222 0.188 0.537 95 D N -0.555 119.971 120.400 0.209 0.000 2.411 95 D HA -0.031 4.693 4.640 0.139 0.000 0.251 95 D C -1.896 174.390 176.300 -0.023 0.000 1.201 95 D CA -1.316 52.766 54.000 0.137 0.000 0.996 95 D CB 0.883 41.815 40.800 0.220 0.000 1.101 95 D HN -0.799 7.646 8.370 0.259 0.081 0.504 96 A N -4.132 118.649 122.820 -0.066 0.000 2.456 96 A HA 0.609 4.900 4.320 -0.369 -0.192 0.288 96 A C -2.336 175.209 177.584 -0.066 0.000 1.042 96 A CA -0.636 51.274 52.037 -0.210 0.000 0.738 96 A CB 2.684 21.569 19.000 -0.192 0.000 1.266 96 A HN -0.271 7.913 8.150 0.057 0.000 0.407 97 H N 2.425 121.197 119.070 -0.495 0.000 2.529 97 H HA 0.924 5.545 4.556 -0.161 -0.162 0.348 97 H C -0.856 174.224 175.328 -0.413 0.000 1.152 97 H CA -2.922 52.888 56.048 -0.395 0.000 1.202 97 H CB 3.572 32.988 29.762 -0.576 0.000 1.562 97 H HN 0.703 8.482 8.280 -0.836 0.000 0.515 98 F N -0.438 119.349 119.950 -0.271 0.000 2.579 98 F HA 0.294 4.907 4.527 -0.062 -0.123 0.324 98 F C -1.089 174.677 175.800 -0.056 0.000 1.058 98 F CA -1.716 56.149 58.000 -0.225 0.000 0.944 98 F CB 4.001 42.521 39.000 -0.800 0.000 1.245 98 F HN 0.666 9.009 8.300 0.072 0.000 0.477 99 D N 1.490 122.045 120.400 0.257 0.000 2.317 99 D HA 0.058 4.116 4.640 -0.970 0.000 0.252 99 D C -0.115 176.418 176.300 0.389 0.000 1.174 99 D CA 1.201 55.068 54.000 -0.223 0.000 0.866 99 D CB 0.408 40.992 40.800 -0.360 0.000 1.127 99 D HN -0.143 8.591 8.370 0.607 0.000 0.467 100 D N 4.083 124.590 120.400 0.178 0.000 2.347 100 D HA -0.074 4.875 4.640 0.516 0.000 0.213 100 D C 0.002 176.380 176.300 0.130 0.000 0.985 100 D CA 0.852 55.024 54.000 0.286 0.000 0.879 100 D CB 0.517 41.415 40.800 0.163 0.000 0.919 100 D HN 0.716 8.940 8.370 -0.074 0.101 0.526 101 D N -1.934 118.470 120.400 0.007 0.000 2.347 101 D HA 0.094 4.731 4.640 -0.006 0.000 0.213 101 D C -0.175 176.074 176.300 -0.086 0.000 0.985 101 D CA 1.052 55.032 54.000 -0.033 0.000 0.879 101 D CB 0.350 41.122 40.800 -0.047 0.000 0.919 101 D HN 0.263 8.543 8.370 -0.070 0.048 0.526 102 E N -1.489 118.615 120.200 -0.160 0.000 2.322 102 E HA 0.158 4.367 4.350 -0.236 0.000 0.257 102 E C -0.467 175.869 176.600 -0.439 0.000 1.155 102 E CA -0.709 55.476 56.400 -0.357 0.000 0.936 102 E CB 1.229 30.539 29.700 -0.651 0.000 1.130 102 E HN -0.884 7.376 8.360 -0.080 0.052 0.465 103 T N 3.546 117.843 114.554 -0.427 0.000 2.811 103 T HA 0.068 4.447 4.350 -0.174 -0.133 0.309 103 T C -1.279 173.221 174.700 -0.334 0.000 1.005 103 T CA 0.025 61.958 62.100 -0.279 0.000 0.955 103 T CB 0.310 69.084 68.868 -0.157 0.000 0.970 103 T HN 0.156 8.180 8.240 -0.359 0.000 0.496 104 W N 9.000 130.329 121.300 0.049 0.000 2.322 104 W HA 0.066 4.808 4.660 0.138 0.000 0.307 104 W C -0.059 176.487 176.519 0.044 0.000 1.220 104 W CA -0.860 56.532 57.345 0.078 0.000 1.210 104 W CB 1.070 30.564 29.460 0.057 0.000 1.223 104 W HN 0.086 8.577 8.180 0.024 -0.296 0.511 105 T N 1.937 116.659 114.554 0.281 0.000 2.900 105 T HA 0.420 4.854 4.350 0.141 0.000 0.303 105 T C -0.283 174.528 174.700 0.185 0.000 1.142 105 T CA -2.300 59.900 62.100 0.166 0.000 1.007 105 T CB 1.872 70.789 68.868 0.082 0.000 1.156 105 T HN 0.229 8.671 8.240 0.336 0.000 0.490 106 S N 5.700 121.478 115.700 0.130 0.000 2.548 106 S HA 0.357 5.075 4.470 0.165 -0.149 0.215 106 S C 0.081 174.753 174.600 0.120 0.000 0.976 106 S CA 0.956 59.231 58.200 0.125 0.000 0.908 106 S CB 0.615 63.858 63.200 0.073 0.000 0.781 106 S HN 0.189 8.558 8.310 0.098 0.000 0.519 107 S N 0.852 116.608 115.700 0.092 0.000 2.707 107 S HA 0.150 4.663 4.470 0.072 0.000 0.276 107 S C 0.032 174.660 174.600 0.047 0.000 1.179 107 S CA -0.446 57.789 58.200 0.059 0.000 0.992 107 S CB 1.291 64.496 63.200 0.008 0.000 1.030 107 S HN -0.697 7.606 8.310 0.081 0.055 0.554 108 S N 1.413 117.055 115.700 -0.097 0.000 3.900 108 S HA -0.004 4.220 4.470 -0.410 0.000 0.248 108 S C -0.679 173.755 174.600 -0.277 0.000 1.310 108 S CA 0.606 58.541 58.200 -0.441 0.000 0.915 108 S CB -1.594 61.053 63.200 -0.922 0.000 1.588 108 S HN 0.191 8.448 8.310 -0.089 0.000 0.472 109 K N 2.651 122.972 120.400 -0.131 0.000 2.527 109 K HA 0.131 4.349 4.320 -0.170 0.000 0.260 109 K C -0.600 175.911 176.600 -0.149 0.000 0.937 109 K CA -0.924 55.282 56.287 -0.135 0.000 0.826 109 K CB 2.749 35.192 32.500 -0.095 0.000 1.359 109 K HN -0.245 7.950 8.250 -0.034 0.034 0.434 110 G N 0.858 109.505 108.800 -0.256 0.000 2.632 110 G HA2 -0.342 3.255 3.960 -0.605 0.000 0.322 110 G HA3 -0.342 3.410 3.960 -0.348 0.000 0.322 110 G C -0.866 173.655 174.900 -0.632 0.000 1.326 110 G CA 0.783 45.604 45.100 -0.465 0.000 0.986 110 G HN 0.027 8.175 8.290 -0.237 0.000 0.541 111 Y N 1.285 121.398 120.300 -0.312 0.000 2.385 111 Y HA -0.054 4.053 4.550 -0.738 0.000 0.341 111 Y C -1.083 174.877 175.900 0.101 0.000 0.965 111 Y CA -1.083 56.785 58.100 -0.387 0.000 1.180 111 Y CB -0.106 38.028 38.460 -0.544 0.000 1.139 111 Y HN -0.054 8.049 8.280 -0.296 0.000 0.502 112 N N 2.928 121.943 118.700 0.525 0.000 2.454 112 N HA -0.106 5.070 4.740 0.428 -0.180 0.260 112 N C 0.879 176.762 175.510 0.622 0.000 1.218 112 N CA -0.117 53.259 53.050 0.542 0.000 0.904 112 N CB 1.314 40.145 38.487 0.574 0.000 1.065 112 N HN 0.590 9.418 8.380 0.746 0.000 0.462 113 L N 7.410 128.979 121.223 0.576 0.000 2.042 113 L HA -0.253 4.530 4.340 0.738 0.000 0.210 113 L C 0.683 177.743 176.870 0.316 0.000 1.076 113 L CA 3.043 58.176 54.840 0.488 0.000 0.749 113 L CB 0.086 42.264 42.059 0.200 0.000 0.893 113 L HN -0.303 8.221 8.230 0.489 0.000 0.432 114 F N -1.601 118.430 119.950 0.136 0.000 2.126 114 F HA -0.406 4.127 4.527 0.009 0.000 0.299 114 F C 0.981 176.865 175.800 0.141 0.000 1.096 114 F CA 3.758 61.800 58.000 0.070 0.000 1.255 114 F CB -0.140 38.868 39.000 0.012 0.000 0.997 114 F HN -0.873 7.829 8.300 0.415 -0.153 0.479 115 L N -1.656 119.772 121.223 0.342 0.000 1.989 115 L HA -0.311 4.072 4.340 0.071 0.000 0.211 115 L C 2.196 179.197 176.870 0.218 0.000 1.071 115 L CA 3.344 58.303 54.840 0.199 0.000 0.749 115 L CB -0.968 41.219 42.059 0.213 0.000 0.890 115 L HN -0.353 8.165 8.230 0.480 0.000 0.431 116 V N -1.335 118.808 119.914 0.383 0.000 2.358 116 V HA -0.503 3.794 4.120 0.296 0.000 0.246 116 V C 2.082 178.323 176.094 0.246 0.000 1.047 116 V CA 3.808 66.313 62.300 0.342 0.000 1.035 116 V CB -1.019 31.082 31.823 0.463 0.000 0.658 116 V HN -0.659 7.840 8.190 0.516 0.000 0.452 117 A N -0.393 122.576 122.820 0.248 0.000 1.865 117 A HA -0.372 4.142 4.320 0.323 0.000 0.217 117 A C 1.698 179.338 177.584 0.094 0.000 1.191 117 A CA 3.477 55.633 52.037 0.198 0.000 0.623 117 A CB -0.895 18.183 19.000 0.130 0.000 0.826 117 A HN 0.361 8.669 8.150 0.263 0.000 0.444 118 A N -2.490 120.309 122.820 -0.036 0.000 1.940 118 A HA -0.432 4.108 4.320 0.366 0.000 0.219 118 A C 1.274 179.046 177.584 0.312 0.000 1.176 118 A CA 3.031 55.179 52.037 0.185 0.000 0.631 118 A CB -0.664 18.296 19.000 -0.066 0.000 0.814 118 A HN 0.084 8.071 8.150 -0.273 0.000 0.446 119 H N -0.200 118.954 119.070 0.140 0.000 2.326 119 H HA -0.328 4.364 4.556 0.227 0.000 0.301 119 H C 1.925 177.313 175.328 0.099 0.000 1.081 119 H CA 3.930 60.077 56.048 0.163 0.000 1.334 119 H CB 0.458 30.322 29.762 0.170 0.000 1.385 119 H HN -0.519 7.825 8.280 0.265 0.095 0.504 120 E N -0.680 119.567 120.200 0.079 0.000 2.118 120 E HA -0.379 4.042 4.350 0.119 0.000 0.195 120 E C 2.144 178.583 176.600 -0.268 0.000 0.992 120 E CA 2.889 59.231 56.400 -0.097 0.000 0.804 120 E CB -0.631 28.878 29.700 -0.318 0.000 0.741 120 E HN -0.271 8.157 8.360 0.114 0.000 0.458 121 F N 0.397 120.171 119.950 -0.293 0.000 2.161 121 F HA -0.140 4.172 4.527 -0.359 0.000 0.300 121 F C 2.792 178.179 175.800 -0.688 0.000 1.089 121 F CA 2.784 60.454 58.000 -0.550 0.000 1.282 121 F CB -0.579 37.849 39.000 -0.954 0.000 1.010 121 F HN -0.498 7.577 8.300 -0.366 0.005 0.485 122 G N -1.959 106.492 108.800 -0.582 0.000 2.440 122 G HA2 -0.428 2.997 3.960 -0.890 0.000 0.218 122 G HA3 -0.428 3.318 3.960 -0.357 0.000 0.218 122 G C 1.365 176.057 174.900 -0.347 0.000 1.154 122 G CA 2.316 47.077 45.100 -0.566 0.000 0.767 122 G HN -0.378 7.575 8.290 -0.402 0.096 0.552 123 H N 2.593 121.524 119.070 -0.231 0.000 2.387 123 H HA 0.027 4.686 4.556 -0.128 -0.180 0.299 123 H C 3.505 178.807 175.328 -0.044 0.000 1.090 123 H CA 3.051 59.015 56.048 -0.139 0.000 1.332 123 H CB 0.161 29.836 29.762 -0.144 0.000 1.386 123 H HN -0.512 7.521 8.280 -0.271 0.084 0.516 124 S N 0.110 115.873 115.700 0.104 0.000 2.447 124 S HA -0.208 4.402 4.470 0.234 0.000 0.233 124 S C 1.764 176.582 174.600 0.362 0.000 1.006 124 S CA 3.244 61.592 58.200 0.247 0.000 0.957 124 S CB -0.162 63.222 63.200 0.307 0.000 0.773 124 S HN -0.259 7.987 8.310 0.029 0.082 0.507 125 L N -1.532 119.812 121.223 0.202 0.000 2.599 125 L HA 0.031 4.712 4.340 0.568 0.000 0.230 125 L C 0.549 177.617 176.870 0.330 0.000 1.141 125 L CA 0.268 55.310 54.840 0.337 0.000 0.877 125 L CB 0.118 42.250 42.059 0.121 0.000 1.009 125 L HN -0.442 7.651 8.230 0.023 0.151 0.447 126 G N -2.428 106.470 108.800 0.163 0.000 2.157 126 G HA2 -0.385 3.599 3.960 0.041 0.000 0.239 126 G HA3 -0.385 3.765 3.960 0.067 -0.150 0.239 126 G C -0.357 174.571 174.900 0.046 0.000 0.982 126 G CA -0.126 45.020 45.100 0.077 0.000 0.650 126 G HN -0.425 7.745 8.290 0.133 0.200 0.527 127 L N -0.347 120.893 121.223 0.028 0.000 2.375 127 L HA 0.141 4.504 4.340 0.038 0.000 0.271 127 L C -0.990 175.815 176.870 -0.109 0.000 1.107 127 L CA -0.511 54.327 54.840 -0.004 0.000 0.806 127 L CB 0.612 42.692 42.059 0.036 0.000 1.146 127 L HN -0.621 7.575 8.230 0.022 0.047 0.447 128 D N 1.572 121.932 120.400 -0.066 0.000 2.440 128 D HA 0.038 4.571 4.640 -0.177 0.000 0.258 128 D C -0.832 175.437 176.300 -0.052 0.000 1.092 128 D CA -1.691 52.245 54.000 -0.106 0.000 1.016 128 D CB 2.741 43.519 40.800 -0.036 0.000 1.141 128 D HN 0.077 8.442 8.370 -0.008 0.000 0.552 129 H N -0.399 118.711 119.070 0.067 0.000 3.034 129 H HA -0.022 4.753 4.556 0.100 -0.159 0.324 129 H C -0.113 175.270 175.328 0.091 0.000 1.015 129 H CA 0.636 56.741 56.048 0.094 0.000 1.429 129 H CB 0.267 30.092 29.762 0.104 0.000 1.429 129 H HN 0.093 8.234 8.280 -0.232 0.000 0.585 130 S N 2.860 118.726 115.700 0.277 0.000 2.687 130 S HA 0.226 4.808 4.470 0.186 0.000 0.283 130 S C -0.270 174.507 174.600 0.294 0.000 1.170 130 S CA -1.075 57.270 58.200 0.241 0.000 1.008 130 S CB 0.981 64.326 63.200 0.240 0.000 1.026 130 S HN -0.045 8.337 8.310 0.320 0.120 0.541 131 K N 1.492 122.053 120.400 0.269 0.000 2.374 131 K HA 0.084 4.618 4.320 0.357 0.000 0.196 131 K C -0.767 176.080 176.600 0.412 0.000 1.023 131 K CA -0.009 56.479 56.287 0.335 0.000 1.103 131 K CB 0.431 33.050 32.500 0.198 0.000 0.848 131 K HN 0.436 8.810 8.250 0.207 0.000 0.528 132 D N 1.368 121.949 120.400 0.301 0.000 2.277 132 D HA 0.217 4.877 4.640 0.032 0.000 0.249 132 D C -0.436 175.720 176.300 -0.239 0.000 1.134 132 D CA -2.871 51.173 54.000 0.074 0.000 0.863 132 D CB 1.277 42.116 40.800 0.066 0.000 1.143 132 D HN -0.650 7.834 8.370 0.303 0.067 0.458 133 P HA -0.030 2.506 4.420 -3.140 0.000 0.223 133 P C 0.002 176.981 177.300 -0.534 0.000 1.151 133 P CA 0.613 62.908 63.100 -1.342 0.000 0.787 133 P CB 0.542 31.727 31.700 -0.860 0.000 0.788 134 G N -1.810 106.850 108.800 -0.234 0.000 2.880 134 G HA2 -0.053 3.896 3.960 -0.020 0.000 0.209 134 G HA3 -0.053 3.895 3.960 -0.020 0.000 0.209 134 G C -0.910 174.047 174.900 0.096 0.000 1.157 134 G CA -0.437 44.641 45.100 -0.036 0.000 0.779 134 G HN 0.208 8.787 8.290 -0.214 -0.417 0.539 135 A N -0.485 122.383 122.820 0.079 0.000 2.316 135 A HA 0.058 4.563 4.320 0.213 -0.058 0.284 135 A C 0.518 178.251 177.584 0.249 0.000 1.115 135 A CA -0.933 51.219 52.037 0.192 0.000 0.812 135 A CB 1.659 20.774 19.000 0.192 0.000 1.064 135 A HN -0.757 7.306 8.150 -0.010 0.081 0.489 136 L N 3.126 124.510 121.223 0.269 0.000 2.201 136 L HA -0.235 4.205 4.340 0.168 0.000 0.212 136 L C 1.627 178.748 176.870 0.418 0.000 1.105 136 L CA 2.502 57.498 54.840 0.261 0.000 0.775 136 L CB 0.092 42.294 42.059 0.239 0.000 0.913 136 L HN 0.003 8.562 8.230 0.274 -0.165 0.440 137 M N -4.165 115.653 119.600 0.363 0.000 2.722 137 M HA -0.086 4.571 4.480 0.295 0.000 0.238 137 M C -0.154 176.434 176.300 0.480 0.000 1.098 137 M CA -1.157 54.362 55.300 0.365 0.000 1.062 137 M CB -2.141 30.580 32.600 0.201 0.000 1.573 137 M HN -0.379 8.070 8.290 0.303 0.023 0.531 138 F N 4.091 124.182 119.950 0.235 0.000 2.538 138 F HA 0.036 4.800 4.527 0.121 -0.164 0.371 138 F C -1.139 174.682 175.800 0.034 0.000 1.087 138 F CA -1.451 56.622 58.000 0.122 0.000 1.250 138 F CB 0.963 40.009 39.000 0.077 0.000 1.110 138 F HN -0.796 7.694 8.300 0.500 0.110 0.570 139 P HA -0.173 3.871 4.420 -0.627 0.000 0.222 139 P C -1.461 175.640 177.300 -0.332 0.000 1.147 139 P CA 0.929 63.690 63.100 -0.564 0.000 0.790 139 P CB 0.113 31.432 31.700 -0.634 0.000 0.780 140 I N -2.339 118.073 120.570 -0.263 0.000 2.396 140 I HA -0.003 4.182 4.170 0.024 0.000 0.292 140 I C -0.960 175.289 176.117 0.219 0.000 0.999 140 I CA -0.802 60.533 61.300 0.058 0.000 1.310 140 I CB 1.176 39.283 38.000 0.179 0.000 1.404 140 I HN -0.807 7.003 8.210 -0.612 0.033 0.496 141 Y N 7.787 128.155 120.300 0.113 0.000 2.442 141 Y HA -0.053 4.573 4.550 0.127 0.000 0.330 141 Y C -0.890 175.115 175.900 0.175 0.000 1.129 141 Y CA 1.336 59.529 58.100 0.154 0.000 1.365 141 Y CB 0.668 39.263 38.460 0.226 0.000 1.233 141 Y HN 0.040 8.510 8.280 0.317 0.000 0.529 142 T N 7.268 121.514 114.554 -0.513 0.000 2.933 142 T HA 0.034 4.369 4.350 -0.025 0.000 0.305 142 T C -1.912 172.535 174.700 -0.421 0.000 1.092 142 T CA -1.119 60.825 62.100 -0.260 0.000 1.008 142 T CB 2.109 70.930 68.868 -0.079 0.000 1.102 142 T HN -0.093 7.699 8.240 -0.747 0.000 0.469 143 Y N 5.384 125.546 120.300 -0.229 0.000 2.304 143 Y HA 0.057 4.494 4.550 -0.188 0.000 0.327 143 Y C -0.994 174.844 175.900 -0.104 0.000 1.209 143 Y CA 1.284 59.305 58.100 -0.131 0.000 1.299 143 Y CB 0.930 39.399 38.460 0.015 0.000 1.249 143 Y HN 0.088 8.450 8.280 0.136 0.000 0.519 144 T N 5.434 119.481 114.554 -0.845 0.000 2.883 144 T HA 0.149 4.367 4.350 -0.219 0.000 0.301 144 T C -1.314 173.019 174.700 -0.612 0.000 1.158 144 T CA -1.741 60.061 62.100 -0.496 0.000 1.007 144 T CB 1.605 70.220 68.868 -0.421 0.000 1.186 144 T HN -0.363 7.063 8.240 -1.358 0.000 0.499 145 G N 1.634 110.302 108.800 -0.219 0.000 2.372 145 G HA2 0.140 3.994 3.960 -0.175 0.000 0.286 145 G HA3 0.140 4.079 3.960 -0.033 0.000 0.286 145 G C 0.149 174.956 174.900 -0.155 0.000 1.153 145 G CA -0.350 44.663 45.100 -0.145 0.000 0.985 145 G HN 0.246 8.496 8.290 -0.067 0.000 0.429 146 K N 3.976 124.210 120.400 -0.277 0.000 2.525 146 K HA -0.236 3.935 4.320 -0.249 0.000 0.192 146 K C 0.431 176.860 176.600 -0.286 0.000 1.029 146 K CA 0.674 56.760 56.287 -0.335 0.000 1.029 146 K CB 0.050 32.187 32.500 -0.604 0.000 0.814 146 K HN 0.254 8.320 8.250 -0.306 0.000 0.503 147 S N -1.125 114.404 115.700 -0.285 0.000 2.383 147 S HA -0.215 3.952 4.470 -0.505 0.000 0.229 147 S C 0.218 174.243 174.600 -0.957 0.000 1.030 147 S CA 2.132 59.995 58.200 -0.563 0.000 1.002 147 S CB -0.085 62.841 63.200 -0.457 0.000 0.829 147 S HN -0.119 7.975 8.310 -0.205 0.094 0.467 148 H N -2.726 116.339 119.070 -0.007 0.000 3.204 148 H HA 0.073 4.619 4.556 -0.017 0.000 0.240 148 H C -1.890 173.435 175.328 -0.006 0.000 1.259 148 H CA -0.841 55.199 56.048 -0.013 0.000 0.991 148 H CB -0.084 29.660 29.762 -0.030 0.000 2.583 148 H HN -0.620 7.590 8.280 -0.102 0.009 0.638 149 F N 3.049 122.973 119.950 -0.042 0.000 2.484 149 F HA -0.130 4.378 4.527 -0.033 0.000 0.360 149 F C -1.676 174.098 175.800 -0.042 0.000 1.101 149 F CA 0.964 58.936 58.000 -0.046 0.000 1.251 149 F CB 0.653 39.610 39.000 -0.073 0.000 1.132 149 F HN -0.647 7.737 8.300 0.141 0.000 0.570 150 M N 4.120 123.199 119.600 -0.868 0.000 2.484 150 M HA 0.234 4.599 4.480 -0.192 0.000 0.289 150 M C -1.635 174.252 176.300 -0.688 0.000 1.206 150 M CA -1.922 53.087 55.300 -0.484 0.000 0.892 150 M CB 4.091 36.516 32.600 -0.292 0.000 1.712 150 M HN -0.277 7.134 8.290 -1.465 0.000 0.462 151 L N 3.386 124.397 121.223 -0.354 0.000 2.601 151 L HA -0.061 4.186 4.340 -0.155 0.000 0.277 151 L C -1.152 175.564 176.870 -0.258 0.000 1.219 151 L CA 0.210 54.886 54.840 -0.273 0.000 0.915 151 L CB -1.118 40.761 42.059 -0.301 0.000 1.160 151 L HN 0.330 8.391 8.230 -0.281 0.000 0.494 152 P HA 0.081 4.380 4.420 -0.202 0.000 0.282 152 P C 0.049 177.298 177.300 -0.085 0.000 1.286 152 P CA -1.144 61.865 63.100 -0.152 0.000 0.777 152 P CB 0.937 32.582 31.700 -0.090 0.000 1.184 153 D N -1.432 118.931 120.400 -0.061 0.000 2.117 153 D HA -0.341 4.278 4.640 -0.034 0.000 0.197 153 D C 1.713 178.011 176.300 -0.003 0.000 0.987 153 D CA 3.792 57.773 54.000 -0.031 0.000 0.829 153 D CB -0.393 40.393 40.800 -0.025 0.000 0.961 153 D HN 0.384 8.713 8.370 -0.068 0.000 0.460 154 D N -0.595 119.810 120.400 0.008 0.000 2.104 154 D HA -0.279 4.384 4.640 0.038 0.000 0.194 154 D C 1.623 177.955 176.300 0.053 0.000 0.994 154 D CA 3.879 57.901 54.000 0.037 0.000 0.830 154 D CB -0.245 40.585 40.800 0.051 0.000 0.959 154 D HN 0.379 8.747 8.370 -0.003 0.000 0.452 155 D N -1.321 119.108 120.400 0.048 0.000 2.123 155 D HA -0.171 4.535 4.640 0.111 0.000 0.200 155 D C 2.253 178.590 176.300 0.061 0.000 0.976 155 D CA 3.358 57.401 54.000 0.071 0.000 0.831 155 D CB -0.340 40.485 40.800 0.042 0.000 0.974 155 D HN -0.037 8.351 8.370 0.030 0.000 0.469 156 V N 1.044 120.966 119.914 0.015 0.000 2.343 156 V HA -0.652 3.485 4.120 0.029 0.000 0.247 156 V C 1.802 177.930 176.094 0.056 0.000 1.051 156 V CA 4.866 67.179 62.300 0.022 0.000 1.036 156 V CB -0.040 31.775 31.823 -0.014 0.000 0.654 156 V HN 0.135 8.318 8.190 -0.011 0.000 0.451 157 Q N -0.973 118.856 119.800 0.047 0.000 2.124 157 Q HA -0.325 4.045 4.340 0.051 0.000 0.202 157 Q C 3.084 179.131 176.000 0.077 0.000 0.977 157 Q CA 3.246 59.081 55.803 0.054 0.000 0.850 157 Q CB -0.174 28.589 28.738 0.041 0.000 0.901 157 Q HN 0.425 8.608 8.270 0.034 0.107 0.429 158 G N -0.232 108.623 108.800 0.092 0.000 2.414 158 G HA2 -0.260 3.752 3.960 0.088 0.000 0.215 158 G HA3 -0.260 3.769 3.960 0.115 0.000 0.215 158 G C 0.865 175.858 174.900 0.156 0.000 1.188 158 G CA 1.475 46.641 45.100 0.110 0.000 0.783 158 G HN -0.464 7.788 8.290 0.086 0.089 0.537 159 I N 2.287 122.982 120.570 0.208 0.000 2.226 159 I HA -0.462 3.934 4.170 0.377 0.000 0.245 159 I C 1.352 177.646 176.117 0.295 0.000 1.100 159 I CA 1.913 63.402 61.300 0.316 0.000 1.374 159 I CB 0.072 38.283 38.000 0.352 0.000 1.057 159 I HN 0.070 8.393 8.210 0.189 0.000 0.413 160 Q N -1.266 118.650 119.800 0.193 0.000 2.124 160 Q HA -0.421 4.033 4.340 0.190 0.000 0.202 160 Q C 2.778 178.858 176.000 0.133 0.000 0.977 160 Q CA 3.540 59.439 55.803 0.159 0.000 0.850 160 Q CB -0.079 28.721 28.738 0.102 0.000 0.901 160 Q HN 0.073 8.438 8.270 0.158 0.000 0.429 161 S N 0.119 115.882 115.700 0.105 0.000 2.419 161 S HA -0.252 4.251 4.470 0.055 0.000 0.233 161 S C 1.760 176.385 174.600 0.042 0.000 1.016 161 S CA 3.079 61.318 58.200 0.065 0.000 0.974 161 S CB -0.164 63.067 63.200 0.052 0.000 0.786 161 S HN -0.379 7.918 8.310 0.108 0.078 0.492 162 L N 0.108 121.363 121.223 0.054 0.000 2.130 162 L HA -0.085 4.193 4.340 -0.104 0.000 0.200 162 L C 2.285 179.039 176.870 -0.192 0.000 1.075 162 L CA 2.680 57.465 54.840 -0.091 0.000 0.768 162 L CB 0.471 42.458 42.059 -0.121 0.000 0.933 162 L HN -0.644 7.521 8.230 0.123 0.139 0.451 163 Y N -4.017 116.335 120.300 0.087 0.000 2.500 163 Y HA -0.093 4.507 4.550 0.083 0.000 0.270 163 Y C 0.813 176.752 175.900 0.066 0.000 1.134 163 Y CA 1.462 59.613 58.100 0.085 0.000 1.293 163 Y CB 0.833 39.356 38.460 0.104 0.000 1.063 163 Y HN 0.080 8.564 8.280 0.341 0.000 0.534 164 G N 0.000 108.907 108.800 0.178 0.000 5.446 164 G HA2 0.000 nan 3.960 nan 0.000 0.244 164 G HA3 0.000 4.021 3.960 0.102 0.000 0.244 164 G CA 0.000 45.170 45.100 0.117 0.000 0.502 164 G HN 0.000 8.248 8.290 0.171 0.145 0.925