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 1fsl_1_A DATA FIRST_RESID 1 DATA SEQUENCE VAFTEKQDAL VSSSFEAFKA NIPQYSVVFY TSILEKAPAA KDLFSFLANG DATA SEQUENCE VDPTNPKLTG HAEKLFALVR DSAGQLKASG TVVADAALGS VHAQKAVTDP DATA SEQUENCE QFVVVKEALL KTIKAAVGDK WSDELSRAWE VAYDELAAAI KKA 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 V HA 0.000 4.126 4.120 0.009 0.000 0.244 1 V C 0.000 176.119 176.094 0.041 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 2 A N 5.112 127.968 122.820 0.060 0.000 2.391 2 A HA 0.195 4.549 4.320 0.057 0.000 0.316 2 A C -1.480 176.196 177.584 0.153 0.000 1.381 2 A CA -0.134 51.946 52.037 0.071 0.000 0.998 2 A CB -0.298 18.721 19.000 0.033 0.000 1.147 2 A HN 0.199 8.378 8.150 0.049 0.000 0.545 3 F N 6.857 126.779 119.950 -0.047 0.000 2.507 3 F HA 0.308 4.990 4.527 -0.059 -0.191 0.328 3 F C -0.721 175.045 175.800 -0.056 0.000 1.136 3 F CA -1.090 56.875 58.000 -0.058 0.000 0.930 3 F CB 3.560 42.518 39.000 -0.070 0.000 1.166 3 F HN 0.015 8.418 8.300 0.171 0.000 0.436 4 T N 4.888 119.233 114.554 -0.349 0.000 2.881 4 T HA 0.279 4.556 4.350 -0.122 0.000 0.278 4 T C 0.412 174.952 174.700 -0.268 0.000 0.982 4 T CA -1.968 59.987 62.100 -0.242 0.000 0.989 4 T CB 2.295 71.029 68.868 -0.223 0.000 1.058 4 T HN 0.090 8.224 8.240 -0.572 -0.237 0.529 5 E N 2.466 122.578 120.200 -0.145 0.000 2.110 5 E HA -0.355 3.950 4.350 -0.075 0.000 0.193 5 E C 1.889 178.407 176.600 -0.138 0.000 0.988 5 E CA 4.033 60.370 56.400 -0.105 0.000 0.804 5 E CB -0.136 29.524 29.700 -0.066 0.000 0.745 5 E HN 0.552 8.845 8.360 -0.112 0.000 0.458 6 K N -1.566 118.735 120.400 -0.164 0.000 2.155 6 K HA -0.238 4.015 4.320 -0.112 0.000 0.203 6 K C 2.605 179.070 176.600 -0.224 0.000 1.052 6 K CA 2.430 58.624 56.287 -0.155 0.000 0.948 6 K CB -0.298 32.123 32.500 -0.132 0.000 0.728 6 K HN -0.466 7.678 8.250 -0.163 0.008 0.448 7 Q N -0.924 118.646 119.800 -0.385 0.000 2.119 7 Q HA -0.316 3.786 4.340 -0.397 0.000 0.201 7 Q C 2.102 177.829 176.000 -0.456 0.000 0.972 7 Q CA 3.395 58.852 55.803 -0.578 0.000 0.847 7 Q CB -0.021 28.015 28.738 -1.169 0.000 0.903 7 Q HN -0.182 7.716 8.270 -0.420 0.120 0.433 8 D N 0.001 120.189 120.400 -0.353 0.000 2.144 8 D HA -0.291 4.396 4.640 0.077 0.000 0.200 8 D C 1.612 177.869 176.300 -0.071 0.000 0.978 8 D CA 3.113 57.073 54.000 -0.067 0.000 0.833 8 D CB -0.144 40.674 40.800 0.030 0.000 0.961 8 D HN -0.258 7.872 8.370 -0.399 0.000 0.470 9 A N -1.063 121.707 122.820 -0.083 0.000 1.972 9 A HA -0.170 4.142 4.320 -0.013 0.000 0.219 9 A C 2.403 179.975 177.584 -0.020 0.000 1.169 9 A CA 2.912 54.926 52.037 -0.038 0.000 0.635 9 A CB -0.596 18.378 19.000 -0.043 0.000 0.810 9 A HN -0.288 7.710 8.150 -0.119 0.080 0.446 10 L N -1.752 119.436 121.223 -0.058 0.000 2.068 10 L HA -0.266 4.092 4.340 0.030 0.000 0.204 10 L C 1.955 178.833 176.870 0.014 0.000 1.076 10 L CA 2.628 57.459 54.840 -0.014 0.000 0.753 10 L CB -0.030 41.994 42.059 -0.060 0.000 0.910 10 L HN -0.643 7.382 8.230 -0.113 0.137 0.439 11 V N 0.657 120.481 119.914 -0.150 0.000 2.332 11 V HA -0.411 3.294 4.120 -0.691 0.000 0.248 11 V C 2.613 178.659 176.094 -0.079 0.000 1.055 11 V CA 3.261 65.306 62.300 -0.424 0.000 1.038 11 V CB -0.156 31.281 31.823 -0.644 0.000 0.651 11 V HN 0.009 8.031 8.190 -0.173 0.063 0.450 12 S N 0.534 116.239 115.700 0.008 0.000 2.368 12 S HA -0.334 4.248 4.470 0.186 0.000 0.224 12 S C 1.776 176.527 174.600 0.252 0.000 1.029 12 S CA 4.315 62.604 58.200 0.147 0.000 0.988 12 S CB -0.169 63.085 63.200 0.090 0.000 0.838 12 S HN 0.293 8.577 8.310 -0.037 0.004 0.462 13 S N 0.080 115.892 115.700 0.188 0.000 2.428 13 S HA -0.124 4.442 4.470 0.161 0.000 0.230 13 S C 1.718 176.465 174.600 0.245 0.000 1.014 13 S CA 2.611 60.920 58.200 0.182 0.000 0.957 13 S CB -0.136 63.138 63.200 0.123 0.000 0.784 13 S HN -0.632 7.756 8.310 0.130 0.000 0.499 14 S N 2.451 118.362 115.700 0.351 0.000 2.436 14 S HA -0.161 4.492 4.470 0.305 0.000 0.228 14 S C 1.482 176.394 174.600 0.521 0.000 1.014 14 S CA 2.485 60.947 58.200 0.438 0.000 0.950 14 S CB -0.657 62.922 63.200 0.633 0.000 0.784 14 S HN -0.240 8.265 8.310 0.353 0.018 0.504 15 F N 3.906 124.130 119.950 0.457 0.000 2.163 15 F HA -0.157 4.688 4.527 0.530 0.000 0.297 15 F C 0.756 176.760 175.800 0.341 0.000 1.094 15 F CA 2.909 61.184 58.000 0.459 0.000 1.290 15 F CB 0.411 39.665 39.000 0.423 0.000 1.017 15 F HN -0.525 8.055 8.300 0.669 0.122 0.483 16 E N -1.636 118.662 120.200 0.164 0.000 2.150 16 E HA -0.386 3.869 4.350 -0.158 0.000 0.193 16 E C 2.226 178.834 176.600 0.013 0.000 0.985 16 E CA 2.674 59.074 56.400 -0.001 0.000 0.814 16 E CB -0.922 28.823 29.700 0.075 0.000 0.752 16 E HN -0.282 8.261 8.360 0.306 0.000 0.466 17 A N -0.687 122.191 122.820 0.098 0.000 1.902 17 A HA -0.225 4.140 4.320 0.076 0.000 0.217 17 A C 2.227 179.858 177.584 0.077 0.000 1.181 17 A CA 2.831 54.919 52.037 0.083 0.000 0.623 17 A CB -0.699 18.352 19.000 0.085 0.000 0.818 17 A HN -0.658 7.470 8.150 0.168 0.123 0.443 18 F N 0.577 120.463 119.950 -0.106 0.000 2.102 18 F HA -0.373 4.024 4.527 -0.217 0.000 0.298 18 F C 1.520 177.274 175.800 -0.078 0.000 1.105 18 F CA 3.009 60.918 58.000 -0.153 0.000 1.239 18 F CB 0.134 38.990 39.000 -0.240 0.000 0.991 18 F HN -0.551 7.790 8.300 0.220 0.092 0.474 19 K N -3.082 117.141 120.400 -0.296 0.000 2.442 19 K HA -0.320 3.676 4.320 -0.541 0.000 0.198 19 K C 1.911 178.358 176.600 -0.255 0.000 1.044 19 K CA 2.053 58.104 56.287 -0.392 0.000 0.948 19 K CB -0.472 31.799 32.500 -0.382 0.000 0.762 19 K HN 0.240 8.377 8.250 -0.189 0.000 0.472 20 A N -1.185 121.552 122.820 -0.140 0.000 1.930 20 A HA -0.107 4.160 4.320 -0.089 0.000 0.217 20 A C 0.519 178.016 177.584 -0.145 0.000 1.175 20 A CA 2.090 54.077 52.037 -0.083 0.000 0.627 20 A CB 0.320 19.328 19.000 0.013 0.000 0.815 20 A HN -0.538 7.381 8.150 -0.075 0.185 0.443 21 N N -3.054 115.524 118.700 -0.205 0.000 2.732 21 N HA 0.255 4.799 4.740 -0.326 0.000 0.235 21 N C -0.952 174.236 175.510 -0.537 0.000 1.466 21 N CA -0.498 52.313 53.050 -0.398 0.000 0.751 21 N CB -0.012 38.149 38.487 -0.544 0.000 1.317 21 N HN -0.654 7.547 8.380 -0.112 0.112 0.525 22 I N 3.003 123.250 120.570 -0.538 0.000 2.286 22 I HA -0.151 3.342 4.170 -1.128 0.000 0.248 22 I C -0.886 175.011 176.117 -0.367 0.000 1.115 22 I CA 5.360 66.252 61.300 -0.680 0.000 1.392 22 I CB -1.565 36.082 38.000 -0.589 0.000 1.065 22 I HN 0.354 8.291 8.210 -0.455 0.000 0.418 23 P HA -0.287 4.067 4.420 -0.110 0.000 0.215 23 P C 1.515 178.711 177.300 -0.172 0.000 1.157 23 P CA 3.000 65.995 63.100 -0.175 0.000 0.868 23 P CB -0.329 31.272 31.700 -0.164 0.000 0.788 24 Q N -1.609 118.003 119.800 -0.314 0.000 2.016 24 Q HA -0.357 3.854 4.340 -0.216 0.000 0.200 24 Q C 2.329 178.200 176.000 -0.215 0.000 0.978 24 Q CA 3.091 58.685 55.803 -0.348 0.000 0.833 24 Q CB 0.206 28.556 28.738 -0.646 0.000 0.895 24 Q HN -0.109 8.245 8.270 -0.405 -0.327 0.427 25 Y N -2.700 117.534 120.300 -0.109 0.000 2.457 25 Y HA -0.162 4.386 4.550 -0.004 0.000 0.292 25 Y C 2.345 178.280 175.900 0.058 0.000 1.125 25 Y CA 0.607 58.682 58.100 -0.041 0.000 1.254 25 Y CB -0.308 38.098 38.460 -0.090 0.000 1.012 25 Y HN 0.041 7.965 8.280 -0.594 0.000 0.555 26 S N -0.093 115.709 115.700 0.169 0.000 2.406 26 S HA -0.290 4.369 4.470 0.316 0.000 0.228 26 S C 1.497 176.317 174.600 0.367 0.000 1.020 26 S CA 3.790 62.163 58.200 0.289 0.000 0.965 26 S CB -0.360 63.006 63.200 0.277 0.000 0.798 26 S HN 0.392 8.718 8.310 0.026 0.000 0.488 27 V N 2.994 123.053 119.914 0.242 0.000 2.332 27 V HA -0.350 3.934 4.120 0.273 0.000 0.248 27 V C 1.959 178.176 176.094 0.205 0.000 1.055 27 V CA 3.448 65.877 62.300 0.216 0.000 1.038 27 V CB -0.630 31.258 31.823 0.109 0.000 0.651 27 V HN -0.814 7.453 8.190 0.148 0.012 0.450 28 V N -0.288 119.739 119.914 0.188 0.000 2.287 28 V HA -0.504 3.681 4.120 0.109 0.000 0.248 28 V C 1.766 177.958 176.094 0.163 0.000 1.053 28 V CA 4.412 66.806 62.300 0.157 0.000 1.027 28 V CB -0.373 31.550 31.823 0.166 0.000 0.646 28 V HN -0.758 7.468 8.190 0.192 0.080 0.447 29 F N 1.682 121.656 119.950 0.040 0.000 2.069 29 F HA -0.323 4.190 4.527 -0.023 0.000 0.298 29 F C 1.686 177.390 175.800 -0.161 0.000 1.113 29 F CA 3.556 61.514 58.000 -0.071 0.000 1.214 29 F CB 0.296 39.256 39.000 -0.066 0.000 0.978 29 F HN -0.709 7.732 8.300 0.364 0.078 0.474 30 Y N -3.595 116.745 120.300 0.066 0.000 2.337 30 Y HA -0.257 4.138 4.550 -0.257 0.000 0.293 30 Y C 2.179 178.047 175.900 -0.053 0.000 1.123 30 Y CA 3.188 61.249 58.100 -0.065 0.000 1.201 30 Y CB -0.498 38.015 38.460 0.089 0.000 1.011 30 Y HN -0.017 8.383 8.280 0.199 0.000 0.545 31 T N 2.202 116.834 114.554 0.129 0.000 2.759 31 T HA -0.491 3.906 4.350 0.077 0.000 0.269 31 T C 1.968 176.674 174.700 0.009 0.000 1.042 31 T CA 5.040 67.181 62.100 0.069 0.000 1.140 31 T CB -0.509 68.399 68.868 0.067 0.000 0.864 31 T HN 0.372 8.710 8.240 0.162 0.000 0.455 32 S N 1.421 117.100 115.700 -0.036 0.000 2.355 32 S HA -0.176 4.266 4.470 -0.047 0.000 0.222 32 S C 1.658 176.195 174.600 -0.106 0.000 1.031 32 S CA 3.035 61.189 58.200 -0.077 0.000 0.993 32 S CB -0.305 62.835 63.200 -0.100 0.000 0.859 32 S HN -0.648 7.630 8.310 -0.034 0.012 0.453 33 I N 1.544 122.006 120.570 -0.180 0.000 2.286 33 I HA -0.485 3.592 4.170 -0.156 0.000 0.248 33 I C 1.768 177.857 176.117 -0.046 0.000 1.115 33 I CA 4.244 65.452 61.300 -0.153 0.000 1.392 33 I CB -0.060 37.804 38.000 -0.227 0.000 1.065 33 I HN -0.592 7.461 8.210 -0.261 0.000 0.418 34 L N -2.018 119.197 121.223 -0.013 0.000 2.240 34 L HA -0.196 4.362 4.340 0.014 -0.209 0.211 34 L C 2.517 179.385 176.870 -0.003 0.000 1.106 34 L CA 2.040 56.885 54.840 0.009 0.000 0.793 34 L CB -0.340 41.735 42.059 0.027 0.000 0.927 34 L HN -0.036 8.190 8.230 -0.006 0.000 0.446 35 E N -0.590 119.604 120.200 -0.011 0.000 2.106 35 E HA -0.253 4.094 4.350 -0.006 0.000 0.192 35 E C 1.628 178.219 176.600 -0.015 0.000 0.984 35 E CA 2.599 58.992 56.400 -0.011 0.000 0.806 35 E CB 0.018 29.710 29.700 -0.014 0.000 0.750 35 E HN -0.554 7.706 8.360 -0.016 0.091 0.458 36 K N -3.806 116.580 120.400 -0.023 0.000 2.276 36 K HA 0.025 4.335 4.320 -0.016 0.000 0.198 36 K C -0.270 176.321 176.600 -0.015 0.000 1.052 36 K CA 0.737 57.011 56.287 -0.021 0.000 0.984 36 K CB 1.855 34.337 32.500 -0.031 0.000 0.836 36 K HN -0.582 7.645 8.250 -0.032 0.004 0.490 37 A N -0.124 122.687 122.820 -0.014 0.000 2.763 37 A HA 0.501 4.816 4.320 -0.009 0.000 0.325 37 A C -2.306 175.277 177.584 -0.001 0.000 1.209 37 A CA -2.618 49.415 52.037 -0.007 0.000 0.764 37 A CB -0.046 18.954 19.000 -0.001 0.000 1.120 37 A HN 0.116 8.131 8.150 -0.018 0.124 0.463 38 P HA -0.045 4.452 4.420 -0.003 -0.078 0.229 38 P C 0.530 177.820 177.300 -0.016 0.000 1.160 38 P CA 1.490 64.586 63.100 -0.008 0.000 0.777 38 P CB 0.492 32.186 31.700 -0.010 0.000 0.814 39 A N -2.923 119.883 122.820 -0.023 0.000 2.119 39 A HA -0.122 4.173 4.320 -0.042 0.000 0.217 39 A C 1.026 178.575 177.584 -0.059 0.000 1.153 39 A CA 1.150 53.161 52.037 -0.042 0.000 0.692 39 A CB -1.047 17.925 19.000 -0.047 0.000 0.799 39 A HN 0.089 8.190 8.150 -0.020 0.037 0.458 40 A N -2.441 120.363 122.820 -0.027 0.000 2.272 40 A HA -0.230 4.053 4.320 -0.063 0.000 0.213 40 A C 0.881 178.469 177.584 0.006 0.000 1.183 40 A CA 2.461 54.504 52.037 0.010 0.000 0.719 40 A CB -0.754 18.321 19.000 0.125 0.000 0.771 40 A HN -0.313 7.676 8.150 -0.009 0.155 0.484 41 K N -6.210 114.166 120.400 -0.040 0.000 2.353 41 K HA 0.233 4.628 4.320 -0.071 -0.117 0.195 41 K C 0.873 177.408 176.600 -0.110 0.000 1.031 41 K CA 0.813 57.057 56.287 -0.070 0.000 1.079 41 K CB 0.305 32.772 32.500 -0.055 0.000 0.857 41 K HN -0.750 7.406 8.250 -0.042 0.068 0.535 42 D N 1.280 121.609 120.400 -0.118 0.000 2.289 42 D HA -0.117 4.463 4.640 -0.101 0.000 0.207 42 D C 0.707 176.897 176.300 -0.183 0.000 0.966 42 D CA 2.807 56.733 54.000 -0.123 0.000 0.868 42 D CB 0.134 40.875 40.800 -0.099 0.000 0.943 42 D HN 0.225 8.363 8.370 -0.110 0.166 0.514 43 L N -2.946 118.107 121.223 -0.283 0.000 2.145 43 L HA -0.060 4.060 4.340 -0.368 0.000 0.201 43 L C 0.122 176.647 176.870 -0.575 0.000 1.075 43 L CA 1.668 56.217 54.840 -0.485 0.000 0.773 43 L CB 0.896 42.515 42.059 -0.734 0.000 0.936 43 L HN -0.860 7.186 8.230 -0.257 0.030 0.451 44 F N -1.586 118.208 119.950 -0.261 0.000 2.350 44 F HA 0.209 4.466 4.527 -0.449 0.000 0.365 44 F C 0.686 176.153 175.800 -0.555 0.000 1.122 44 F CA -1.650 56.035 58.000 -0.526 0.000 1.139 44 F CB -0.647 37.892 39.000 -0.768 0.000 1.220 44 F HN -0.647 7.438 8.300 -0.357 0.000 0.499 45 S N 6.615 122.169 115.700 -0.242 0.000 2.370 45 S HA -0.361 4.044 4.470 -0.109 0.000 0.226 45 S C 1.486 176.008 174.600 -0.129 0.000 1.033 45 S CA 3.096 61.220 58.200 -0.127 0.000 1.011 45 S CB 0.149 63.345 63.200 -0.005 0.000 0.852 45 S HN 0.473 8.694 8.310 -0.148 0.000 0.457 46 F N -3.542 116.373 119.950 -0.059 0.000 2.641 46 F HA -0.058 4.423 4.527 -0.076 0.000 0.298 46 F C -0.883 174.845 175.800 -0.120 0.000 1.146 46 F CA 0.350 58.285 58.000 -0.109 0.000 1.464 46 F CB -1.013 37.878 39.000 -0.182 0.000 1.101 46 F HN -0.258 7.851 8.300 -0.318 0.000 0.585 47 L N -2.975 118.042 121.223 -0.344 0.000 2.766 47 L HA 0.516 4.982 4.340 -0.102 -0.188 0.242 47 L C 1.871 178.678 176.870 -0.106 0.000 1.136 47 L CA -1.552 53.167 54.840 -0.203 0.000 0.933 47 L CB -0.174 41.717 42.059 -0.279 0.000 1.241 47 L HN -0.429 7.299 8.230 -0.519 0.191 0.522 48 A N 2.238 125.000 122.820 -0.098 0.000 1.927 48 A HA -0.251 4.178 4.320 -0.071 -0.152 0.220 48 A C 0.518 178.081 177.584 -0.036 0.000 1.185 48 A CA 2.767 54.767 52.037 -0.061 0.000 0.639 48 A CB -0.169 18.803 19.000 -0.046 0.000 0.820 48 A HN -0.036 7.856 8.150 -0.116 0.188 0.451 49 N N -3.853 114.834 118.700 -0.022 0.000 2.321 49 N HA 0.128 4.860 4.740 -0.012 0.000 0.242 49 N C -0.795 174.713 175.510 -0.004 0.000 1.141 49 N CA -0.530 52.514 53.050 -0.010 0.000 0.864 49 N CB 0.458 38.942 38.487 -0.004 0.000 1.100 49 N HN 0.037 8.402 8.380 -0.019 0.004 0.510 50 G N -1.058 107.737 108.800 -0.007 0.000 2.466 50 G HA2 -0.221 3.743 3.960 0.006 0.000 0.316 50 G HA3 -0.221 3.745 3.960 0.009 0.000 0.316 50 G C -2.133 172.776 174.900 0.014 0.000 1.270 50 G CA -0.584 44.520 45.100 0.006 0.000 0.982 50 G HN -0.187 7.919 8.290 -0.020 0.172 0.506 51 V N 1.293 121.227 119.914 0.034 0.000 2.389 51 V HA -0.033 4.115 4.120 0.046 0.000 0.264 51 V C -0.859 175.261 176.094 0.044 0.000 1.049 51 V CA -0.236 62.097 62.300 0.056 0.000 0.932 51 V CB -0.581 31.303 31.823 0.101 0.000 1.011 51 V HN 0.104 8.316 8.190 0.037 0.000 0.475 52 D N 9.181 129.606 120.400 0.041 0.000 2.467 52 D HA 0.408 5.062 4.640 0.024 0.000 0.220 52 D C -0.661 175.652 176.300 0.022 0.000 1.103 52 D CA -3.574 50.444 54.000 0.030 0.000 0.886 52 D CB 2.211 43.030 40.800 0.032 0.000 1.025 52 D HN 0.260 8.659 8.370 0.047 0.000 0.514 53 P HA -0.011 4.418 4.420 0.015 0.000 0.234 53 P C 0.011 177.306 177.300 -0.007 0.000 1.167 53 P CA 0.933 64.038 63.100 0.008 0.000 0.763 53 P CB 0.376 32.079 31.700 0.005 0.000 0.835 54 T N -4.607 109.944 114.554 -0.005 0.000 3.035 54 T HA -0.183 4.159 4.350 -0.014 0.000 0.259 54 T C 0.645 175.336 174.700 -0.014 0.000 1.078 54 T CA 0.186 62.280 62.100 -0.010 0.000 1.132 54 T CB 0.480 69.345 68.868 -0.004 0.000 0.900 54 T HN -0.239 8.277 8.240 0.002 -0.274 0.480 55 N N 3.835 122.527 118.700 -0.013 0.000 2.475 55 N HA 0.133 4.863 4.740 -0.016 0.000 0.267 55 N C -0.109 175.361 175.510 -0.066 0.000 1.169 55 N CA -1.650 51.383 53.050 -0.028 0.000 0.947 55 N CB 1.466 39.950 38.487 -0.005 0.000 1.061 55 N HN -0.357 8.016 8.380 -0.004 0.005 0.466 56 P HA 0.020 4.407 4.420 -0.055 0.000 0.222 56 P C 0.972 178.209 177.300 -0.104 0.000 1.153 56 P CA 1.558 64.620 63.100 -0.063 0.000 0.798 56 P CB 0.854 32.533 31.700 -0.036 0.000 0.796 57 K N -2.039 118.256 120.400 -0.175 0.000 2.147 57 K HA -0.292 3.972 4.320 -0.094 0.000 0.205 57 K C 2.008 178.269 176.600 -0.565 0.000 1.049 57 K CA 3.174 59.278 56.287 -0.305 0.000 0.936 57 K CB -0.531 31.656 32.500 -0.521 0.000 0.722 57 K HN -0.273 8.143 8.250 -0.147 -0.254 0.446 58 L N -2.035 118.852 121.223 -0.560 0.000 2.012 58 L HA -0.292 3.515 4.340 -0.888 0.000 0.210 58 L C 1.236 178.095 176.870 -0.018 0.000 1.073 58 L CA 3.903 58.482 54.840 -0.436 0.000 0.748 58 L CB -0.126 41.831 42.059 -0.171 0.000 0.891 58 L HN -0.465 7.515 8.230 -0.386 0.018 0.431 59 T N -3.840 110.712 114.554 -0.004 0.000 3.043 59 T HA -0.150 4.283 4.350 0.139 0.000 0.263 59 T C 1.954 176.702 174.700 0.081 0.000 1.094 59 T CA 3.126 65.264 62.100 0.064 0.000 1.127 59 T CB -0.669 68.193 68.868 -0.010 0.000 0.905 59 T HN -0.670 7.533 8.240 -0.060 0.000 0.490 60 G N 2.083 110.907 108.800 0.039 0.000 2.394 60 G HA2 -0.271 3.714 3.960 0.041 0.000 0.215 60 G HA3 -0.271 3.695 3.960 0.009 0.000 0.215 60 G C 1.169 176.113 174.900 0.072 0.000 1.165 60 G CA 1.861 46.985 45.100 0.040 0.000 0.784 60 G HN -0.422 7.763 8.290 -0.017 0.095 0.535 61 H N 2.161 121.236 119.070 0.008 0.000 2.389 61 H HA -0.244 4.394 4.556 0.137 0.000 0.299 61 H C 2.099 177.589 175.328 0.269 0.000 1.081 61 H CA 3.771 59.897 56.048 0.130 0.000 1.345 61 H CB 0.415 30.221 29.762 0.074 0.000 1.393 61 H HN 0.206 8.595 8.280 0.181 0.000 0.520 62 A N -1.162 121.926 122.820 0.446 0.000 1.872 62 A HA -0.254 4.245 4.320 0.298 0.000 0.214 62 A C 1.488 179.302 177.584 0.383 0.000 1.187 62 A CA 3.253 55.517 52.037 0.379 0.000 0.614 62 A CB -0.674 18.571 19.000 0.407 0.000 0.826 62 A HN -0.426 7.977 8.150 0.423 0.000 0.442 63 E N -1.329 119.086 120.200 0.358 0.000 2.085 63 E HA -0.400 4.360 4.350 0.684 0.000 0.194 63 E C 2.109 178.935 176.600 0.376 0.000 0.994 63 E CA 3.353 60.008 56.400 0.425 0.000 0.801 63 E CB -0.118 29.734 29.700 0.254 0.000 0.743 63 E HN -0.114 8.412 8.360 0.276 0.000 0.453 64 K N -2.034 118.513 120.400 0.245 0.000 2.211 64 K HA -0.215 4.207 4.320 0.170 0.000 0.203 64 K C 2.319 179.017 176.600 0.164 0.000 1.050 64 K CA 2.661 59.050 56.287 0.170 0.000 0.945 64 K CB 0.029 32.577 32.500 0.079 0.000 0.732 64 K HN -0.541 7.834 8.250 0.206 -0.001 0.451 65 L N -0.615 120.719 121.223 0.185 0.000 2.162 65 L HA -0.230 4.168 4.340 0.097 0.000 0.205 65 L C 1.695 178.556 176.870 -0.015 0.000 1.086 65 L CA 2.654 57.548 54.840 0.091 0.000 0.778 65 L CB 0.058 42.163 42.059 0.076 0.000 0.928 65 L HN -0.610 7.653 8.230 0.235 0.108 0.446 66 F N -1.221 118.657 119.950 -0.120 0.000 2.146 66 F HA -0.442 3.972 4.527 -0.187 0.000 0.298 66 F C 1.945 177.711 175.800 -0.057 0.000 1.096 66 F CA 4.206 62.120 58.000 -0.143 0.000 1.275 66 F CB -0.556 38.162 39.000 -0.470 0.000 1.008 66 F HN 0.071 8.603 8.300 0.387 0.000 0.480 67 A N -0.990 121.940 122.820 0.183 0.000 1.930 67 A HA -0.258 3.629 4.320 -0.723 0.000 0.217 67 A C 1.638 179.131 177.584 -0.150 0.000 1.175 67 A CA 2.966 54.935 52.037 -0.114 0.000 0.627 67 A CB -0.891 18.235 19.000 0.210 0.000 0.815 67 A HN 0.089 8.448 8.150 0.350 0.000 0.443 68 L N -1.478 119.722 121.223 -0.039 0.000 2.046 68 L HA -0.280 4.028 4.340 -0.054 0.000 0.208 68 L C 1.945 178.754 176.870 -0.100 0.000 1.077 68 L CA 3.115 57.924 54.840 -0.052 0.000 0.747 68 L CB 0.152 42.208 42.059 -0.006 0.000 0.896 68 L HN -0.687 7.560 8.230 0.027 0.000 0.432 69 V N -2.368 117.498 119.914 -0.081 0.000 2.515 69 V HA -0.385 3.685 4.120 -0.084 0.000 0.250 69 V C 2.023 178.017 176.094 -0.167 0.000 1.058 69 V CA 3.188 65.455 62.300 -0.055 0.000 1.064 69 V CB -1.245 30.631 31.823 0.089 0.000 0.675 69 V HN -0.612 7.540 8.190 -0.052 0.007 0.461 70 R N 0.716 121.054 120.500 -0.271 0.000 2.062 70 R HA -0.356 3.646 4.340 -0.564 0.000 0.229 70 R C 1.699 177.804 176.300 -0.325 0.000 1.128 70 R CA 3.373 59.198 56.100 -0.457 0.000 0.960 70 R CB -0.592 29.256 30.300 -0.755 0.000 0.855 70 R HN -0.564 7.417 8.270 -0.255 0.136 0.432 71 D N -1.311 118.937 120.400 -0.254 0.000 2.149 71 D HA -0.311 4.240 4.640 -0.148 0.000 0.194 71 D C 2.370 178.563 176.300 -0.179 0.000 1.001 71 D CA 3.466 57.363 54.000 -0.171 0.000 0.849 71 D CB -0.258 40.471 40.800 -0.119 0.000 0.939 71 D HN 0.095 8.138 8.370 -0.257 0.173 0.449 72 S N -0.139 115.435 115.700 -0.211 0.000 2.351 72 S HA -0.475 3.871 4.470 -0.207 0.000 0.220 72 S C 1.675 176.064 174.600 -0.353 0.000 1.035 72 S CA 3.350 61.401 58.200 -0.248 0.000 1.031 72 S CB -0.367 62.685 63.200 -0.246 0.000 0.928 72 S HN -0.529 7.547 8.310 -0.207 0.110 0.433 73 A N 1.215 123.773 122.820 -0.437 0.000 1.903 73 A HA -0.392 3.164 4.320 -1.273 0.000 0.219 73 A C 2.077 179.494 177.584 -0.279 0.000 1.191 73 A CA 2.986 54.656 52.037 -0.612 0.000 0.638 73 A CB -0.775 18.016 19.000 -0.348 0.000 0.823 73 A HN -0.605 7.245 8.150 -0.382 0.070 0.451 74 G N -3.055 105.643 108.800 -0.170 0.000 2.440 74 G HA2 -0.407 3.541 3.960 -0.019 0.000 0.218 74 G HA3 -0.407 3.502 3.960 -0.085 0.000 0.218 74 G C 1.740 176.593 174.900 -0.077 0.000 1.154 74 G CA 1.690 46.743 45.100 -0.079 0.000 0.767 74 G HN 0.136 8.235 8.290 -0.210 0.065 0.552 75 Q N 2.213 121.936 119.800 -0.128 0.000 2.083 75 Q HA -0.298 3.997 4.340 -0.075 0.000 0.198 75 Q C 2.559 178.493 176.000 -0.109 0.000 0.969 75 Q CA 3.031 58.769 55.803 -0.109 0.000 0.838 75 Q CB 0.033 28.697 28.738 -0.124 0.000 0.900 75 Q HN -0.274 7.678 8.270 -0.170 0.216 0.436 76 L N -1.076 120.034 121.223 -0.188 0.000 2.083 76 L HA -0.423 3.921 4.340 -0.126 -0.080 0.209 76 L C 1.875 178.746 176.870 0.001 0.000 1.083 76 L CA 3.558 58.300 54.840 -0.164 0.000 0.752 76 L CB -0.432 41.366 42.059 -0.434 0.000 0.899 76 L HN 0.646 8.600 8.230 -0.287 0.104 0.433 77 K N -1.556 118.884 120.400 0.065 0.000 2.103 77 K HA -0.243 4.186 4.320 0.181 0.000 0.204 77 K C 1.138 177.765 176.600 0.044 0.000 1.052 77 K CA 2.439 58.804 56.287 0.129 0.000 0.945 77 K CB 0.243 32.833 32.500 0.151 0.000 0.722 77 K HN -0.204 7.955 8.250 0.003 0.094 0.443 78 A N -1.142 121.684 122.820 0.009 0.000 1.887 78 A HA 0.087 4.409 4.320 0.002 0.000 0.212 78 A C 1.568 179.146 177.584 -0.009 0.000 1.198 78 A CA 2.024 54.059 52.037 -0.003 0.000 0.628 78 A CB 0.780 19.771 19.000 -0.015 0.000 0.847 78 A HN -0.375 7.660 8.150 -0.008 0.110 0.449 79 S N -4.184 111.504 115.700 -0.020 0.000 2.526 79 S HA 0.165 4.624 4.470 -0.018 0.000 0.220 79 S C 0.544 175.130 174.600 -0.024 0.000 1.017 79 S CA 0.473 58.659 58.200 -0.024 0.000 0.930 79 S CB 1.690 64.870 63.200 -0.034 0.000 0.856 79 S HN 0.502 8.672 8.310 -0.030 0.121 0.497 80 G N 1.925 110.712 108.800 -0.022 0.000 2.155 80 G HA2 -0.370 3.712 3.960 -0.005 0.000 0.257 80 G HA3 -0.370 3.584 3.960 -0.011 0.000 0.257 80 G C -1.080 173.794 174.900 -0.043 0.000 0.983 80 G CA 0.858 45.946 45.100 -0.019 0.000 0.676 80 G HN -0.277 7.890 8.290 -0.019 0.112 0.528 81 T N -1.494 113.023 114.554 -0.061 0.000 2.853 81 T HA 0.214 4.515 4.350 -0.082 0.000 0.311 81 T C -1.922 172.720 174.700 -0.097 0.000 1.307 81 T CA -1.554 60.501 62.100 -0.075 0.000 1.019 81 T CB 2.220 71.055 68.868 -0.056 0.000 1.264 81 T HN -1.009 7.134 8.240 -0.061 0.060 0.497 82 V N 3.489 123.339 119.914 -0.107 0.000 2.555 82 V HA 0.146 4.361 4.120 -0.115 -0.164 0.302 82 V C -0.985 175.054 176.094 -0.091 0.000 1.038 82 V CA -1.496 60.733 62.300 -0.117 0.000 0.887 82 V CB 1.949 33.680 31.823 -0.153 0.000 0.991 82 V HN 0.209 8.338 8.190 -0.102 0.000 0.434 83 V N 6.194 126.061 119.914 -0.078 0.000 2.555 83 V HA 0.098 4.185 4.120 -0.055 0.000 0.302 83 V C -1.021 175.041 176.094 -0.053 0.000 1.038 83 V CA -1.436 60.829 62.300 -0.057 0.000 0.887 83 V CB 2.701 34.497 31.823 -0.044 0.000 0.991 83 V HN -0.067 8.322 8.190 -0.081 -0.247 0.434 84 A N 6.400 129.196 122.820 -0.041 0.000 2.337 84 A HA 0.281 4.585 4.320 -0.027 0.000 0.329 84 A C -1.089 176.493 177.584 -0.003 0.000 1.146 84 A CA -1.323 50.700 52.037 -0.024 0.000 0.800 84 A CB 1.840 20.827 19.000 -0.022 0.000 1.220 84 A HN 0.132 8.260 8.150 -0.038 0.000 0.472 85 D N 1.333 121.739 120.400 0.010 0.000 2.419 85 D HA -0.173 4.474 4.640 0.011 0.000 0.236 85 D C 1.118 177.436 176.300 0.029 0.000 1.165 85 D CA -0.105 53.906 54.000 0.019 0.000 0.882 85 D CB 1.449 42.264 40.800 0.025 0.000 1.201 85 D HN 0.046 8.423 8.370 0.011 0.000 0.443 86 A N 3.605 126.440 122.820 0.025 0.000 1.902 86 A HA -0.245 4.091 4.320 0.027 0.000 0.217 86 A C 1.497 179.105 177.584 0.041 0.000 1.181 86 A CA 2.813 54.867 52.037 0.029 0.000 0.623 86 A CB -0.007 19.006 19.000 0.021 0.000 0.818 86 A HN 0.452 8.614 8.150 0.019 0.000 0.443 87 A N -1.685 121.159 122.820 0.040 0.000 1.902 87 A HA -0.233 4.109 4.320 0.036 0.000 0.217 87 A C 1.538 179.161 177.584 0.065 0.000 1.181 87 A CA 2.703 54.767 52.037 0.044 0.000 0.623 87 A CB -0.674 18.349 19.000 0.038 0.000 0.818 87 A HN -0.549 7.824 8.150 0.035 -0.202 0.443 88 L N -2.296 118.982 121.223 0.091 0.000 2.141 88 L HA -0.241 4.199 4.340 0.166 0.000 0.209 88 L C 1.716 178.741 176.870 0.257 0.000 1.094 88 L CA 2.603 57.545 54.840 0.171 0.000 0.763 88 L CB -0.513 41.639 42.059 0.155 0.000 0.908 88 L HN -0.055 8.220 8.230 0.075 0.000 0.437 89 G N -3.688 105.204 108.800 0.153 0.000 2.408 89 G HA2 -0.276 3.794 3.960 0.183 0.000 0.215 89 G HA3 -0.276 3.816 3.960 0.091 -0.077 0.215 89 G C 0.847 175.824 174.900 0.128 0.000 1.156 89 G CA 1.642 46.828 45.100 0.143 0.000 0.793 89 G HN -0.550 7.676 8.290 0.102 0.125 0.535 90 S N 1.304 117.053 115.700 0.083 0.000 2.383 90 S HA -0.160 4.340 4.470 0.049 0.000 0.227 90 S C 2.261 176.878 174.600 0.028 0.000 1.026 90 S CA 2.157 60.387 58.200 0.050 0.000 0.981 90 S CB 0.518 63.737 63.200 0.032 0.000 0.818 90 S HN -0.395 7.874 8.310 0.074 0.085 0.472 91 V N 2.267 122.177 119.914 -0.006 0.000 2.667 91 V HA -0.224 3.858 4.120 -0.064 0.000 0.252 91 V C 0.839 176.835 176.094 -0.163 0.000 1.065 91 V CA 1.736 63.974 62.300 -0.102 0.000 1.083 91 V CB -0.227 31.501 31.823 -0.159 0.000 0.692 91 V HN -0.418 7.782 8.190 0.016 0.000 0.468 92 H N -1.326 117.778 119.070 0.056 0.000 2.539 92 H HA 0.022 4.598 4.556 0.032 0.000 0.267 92 H C -0.223 175.137 175.328 0.053 0.000 0.982 92 H CA 0.468 56.551 56.048 0.058 0.000 1.146 92 H CB -0.414 29.413 29.762 0.108 0.000 1.382 92 H HN -0.717 7.605 8.280 0.106 0.021 0.577 93 A N -1.732 121.157 122.820 0.115 0.000 2.206 93 A HA 0.011 4.393 4.320 0.104 0.000 0.211 93 A C -0.208 177.404 177.584 0.047 0.000 1.158 93 A CA 0.183 52.269 52.037 0.082 0.000 0.761 93 A CB 0.291 19.325 19.000 0.057 0.000 0.801 93 A HN -0.703 7.313 8.150 0.075 0.179 0.473 94 Q N -1.252 118.562 119.800 0.023 0.000 2.394 94 Q HA 0.024 4.361 4.340 -0.005 0.000 0.248 94 Q C 0.726 176.726 176.000 0.000 0.000 0.992 94 Q CA -0.582 55.218 55.803 -0.006 0.000 0.888 94 Q CB 0.660 29.373 28.738 -0.042 0.000 1.257 94 Q HN -0.803 7.421 8.270 0.016 0.056 0.462 95 K N 0.517 120.910 120.400 -0.010 0.000 2.442 95 K HA -0.253 4.073 4.320 0.009 0.000 0.198 95 K C 0.617 177.205 176.600 -0.020 0.000 1.042 95 K CA 2.229 58.513 56.287 -0.007 0.000 0.958 95 K CB -0.648 31.846 32.500 -0.010 0.000 0.766 95 K HN 0.522 8.762 8.250 -0.016 0.000 0.474 96 A N -0.782 122.011 122.820 -0.045 0.000 2.015 96 A HA -0.023 4.261 4.320 -0.061 0.000 0.219 96 A C -0.113 177.432 177.584 -0.065 0.000 1.163 96 A CA 0.827 52.822 52.037 -0.069 0.000 0.646 96 A CB -0.148 18.781 19.000 -0.118 0.000 0.806 96 A HN -0.056 8.016 8.150 -0.052 0.046 0.448 97 V N 0.907 120.793 119.914 -0.045 0.000 2.356 97 V HA -0.026 3.990 4.120 -0.174 0.000 0.258 97 V C -1.061 175.027 176.094 -0.010 0.000 1.065 97 V CA 0.349 62.603 62.300 -0.077 0.000 0.935 97 V CB -1.119 30.704 31.823 -0.001 0.000 1.061 97 V HN -0.678 7.367 8.190 -0.023 0.131 0.484 98 T N 4.068 118.602 114.554 -0.034 0.000 2.930 98 T HA 0.187 4.603 4.350 0.110 0.000 0.290 98 T C -0.146 174.654 174.700 0.166 0.000 1.052 98 T CA -2.670 59.472 62.100 0.070 0.000 1.017 98 T CB 3.323 72.213 68.868 0.037 0.000 1.137 98 T HN -0.524 7.652 8.240 -0.107 0.000 0.511 99 D N 1.779 122.315 120.400 0.227 0.000 2.104 99 D HA -0.123 4.828 4.640 0.517 0.000 0.194 99 D C 0.336 176.771 176.300 0.225 0.000 0.994 99 D CA 4.805 58.981 54.000 0.293 0.000 0.830 99 D CB -2.157 38.744 40.800 0.168 0.000 0.959 99 D HN 0.481 8.952 8.370 0.169 0.000 0.452 100 P HA -0.186 4.284 4.420 0.085 0.000 0.217 100 P C 1.349 178.695 177.300 0.076 0.000 1.148 100 P CA 2.610 65.761 63.100 0.086 0.000 0.828 100 P CB -0.253 31.477 31.700 0.051 0.000 0.783 101 Q N -3.531 116.301 119.800 0.053 0.000 2.269 101 Q HA -0.105 4.235 4.340 0.001 0.000 0.201 101 Q C 2.416 178.422 176.000 0.010 0.000 0.946 101 Q CA 1.826 57.621 55.803 -0.013 0.000 0.877 101 Q CB -0.497 28.183 28.738 -0.096 0.000 0.963 101 Q HN -0.133 8.018 8.270 0.055 0.153 0.472 102 F N 0.758 120.775 119.950 0.112 0.000 2.171 102 F HA -0.234 4.442 4.527 0.248 0.000 0.300 102 F C 2.792 178.690 175.800 0.163 0.000 1.090 102 F CA 3.826 61.941 58.000 0.192 0.000 1.293 102 F CB -0.424 38.682 39.000 0.176 0.000 1.013 102 F HN -0.236 8.098 8.300 0.246 0.114 0.486 103 V N -0.064 119.999 119.914 0.248 0.000 2.237 103 V HA -0.532 3.640 4.120 0.088 0.000 0.245 103 V C 1.617 177.724 176.094 0.022 0.000 1.046 103 V CA 4.776 67.138 62.300 0.105 0.000 1.007 103 V CB -0.834 31.039 31.823 0.084 0.000 0.638 103 V HN -0.484 7.843 8.190 0.242 0.009 0.445 104 V N -0.024 119.905 119.914 0.025 0.000 2.250 104 V HA -0.479 3.622 4.120 -0.032 0.000 0.250 104 V C 2.434 178.492 176.094 -0.061 0.000 1.060 104 V CA 4.642 66.929 62.300 -0.022 0.000 1.030 104 V CB -0.674 31.140 31.823 -0.016 0.000 0.643 104 V HN -0.826 7.393 8.190 0.048 0.000 0.445 105 V N -1.330 118.574 119.914 -0.017 0.000 2.407 105 V HA -0.523 3.518 4.120 -0.131 0.000 0.248 105 V C 1.724 177.760 176.094 -0.096 0.000 1.055 105 V CA 4.473 66.765 62.300 -0.013 0.000 1.049 105 V CB -0.648 31.276 31.823 0.169 0.000 0.662 105 V HN -0.227 7.987 8.190 0.041 0.000 0.455 106 K N 0.306 120.547 120.400 -0.265 0.000 2.002 106 K HA -0.396 3.261 4.320 -1.105 0.000 0.209 106 K C 1.992 178.410 176.600 -0.303 0.000 1.048 106 K CA 3.671 59.576 56.287 -0.637 0.000 0.930 106 K CB -0.268 31.839 32.500 -0.655 0.000 0.714 106 K HN -0.299 7.783 8.250 -0.124 0.094 0.438 107 E N -1.680 118.417 120.200 -0.170 0.000 2.204 107 E HA -0.385 3.917 4.350 -0.080 0.000 0.195 107 E C 2.271 178.817 176.600 -0.090 0.000 0.990 107 E CA 2.746 59.088 56.400 -0.098 0.000 0.821 107 E CB -0.266 29.396 29.700 -0.062 0.000 0.750 107 E HN 0.319 8.487 8.360 -0.143 0.106 0.477 108 A N -0.212 122.547 122.820 -0.102 0.000 1.929 108 A HA -0.111 4.160 4.320 -0.081 0.000 0.216 108 A C 1.655 179.288 177.584 0.082 0.000 1.176 108 A CA 2.803 54.791 52.037 -0.082 0.000 0.628 108 A CB -0.152 18.683 19.000 -0.273 0.000 0.816 108 A HN -0.302 7.651 8.150 -0.125 0.122 0.444 109 L N -0.780 120.483 121.223 0.067 0.000 2.072 109 L HA -0.318 4.166 4.340 0.240 0.000 0.205 109 L C 1.597 178.368 176.870 -0.165 0.000 1.079 109 L CA 3.371 58.186 54.840 -0.043 0.000 0.752 109 L CB 0.313 42.136 42.059 -0.394 0.000 0.906 109 L HN -0.416 7.706 8.230 -0.029 0.090 0.436 110 L N -2.880 118.246 121.223 -0.163 0.000 2.141 110 L HA -0.422 3.833 4.340 -0.142 0.000 0.209 110 L C 2.022 178.759 176.870 -0.222 0.000 1.094 110 L CA 3.117 57.897 54.840 -0.100 0.000 0.763 110 L CB -0.785 41.309 42.059 0.058 0.000 0.908 110 L HN -0.072 8.069 8.230 -0.149 0.000 0.437 111 K N -0.831 119.466 120.400 -0.171 0.000 2.148 111 K HA -0.256 3.880 4.320 -0.307 0.000 0.204 111 K C 1.729 178.215 176.600 -0.190 0.000 1.050 111 K CA 3.686 59.849 56.287 -0.206 0.000 0.942 111 K CB -0.302 32.136 32.500 -0.104 0.000 0.724 111 K HN -0.582 7.494 8.250 -0.103 0.112 0.446 112 T N 1.086 115.594 114.554 -0.077 0.000 2.937 112 T HA -0.156 4.190 4.350 -0.007 0.000 0.260 112 T C 1.668 176.259 174.700 -0.182 0.000 1.051 112 T CA 4.290 66.378 62.100 -0.020 0.000 1.141 112 T CB -0.194 68.808 68.868 0.224 0.000 0.879 112 T HN -0.854 7.229 8.240 -0.021 0.145 0.459 113 I N 1.736 122.173 120.570 -0.222 0.000 2.252 113 I HA -0.429 3.606 4.170 -0.225 0.000 0.245 113 I C 1.225 177.207 176.117 -0.225 0.000 1.102 113 I CA 1.715 62.872 61.300 -0.238 0.000 1.385 113 I CB -1.146 36.653 38.000 -0.335 0.000 1.064 113 I HN 0.137 8.219 8.210 -0.214 0.000 0.414 114 K N 0.789 120.890 120.400 -0.499 0.000 1.987 114 K HA -0.510 3.419 4.320 -0.651 0.000 0.216 114 K C 1.935 178.311 176.600 -0.374 0.000 1.051 114 K CA 4.198 60.013 56.287 -0.787 0.000 0.942 114 K CB -0.226 31.429 32.500 -1.410 0.000 0.722 114 K HN -0.094 7.797 8.250 -0.598 0.000 0.444 115 A N -3.542 119.081 122.820 -0.328 0.000 2.084 115 A HA -0.196 4.044 4.320 -0.134 0.000 0.221 115 A C 1.775 179.226 177.584 -0.222 0.000 1.161 115 A CA 2.634 54.561 52.037 -0.183 0.000 0.653 115 A CB -0.839 18.112 19.000 -0.083 0.000 0.802 115 A HN -0.422 7.515 8.150 -0.355 0.000 0.457 116 A N -3.118 119.441 122.820 -0.436 0.000 1.975 116 A HA -0.094 3.631 4.320 -0.993 0.000 0.215 116 A C 1.077 178.557 177.584 -0.174 0.000 1.170 116 A CA 2.256 53.914 52.037 -0.631 0.000 0.656 116 A CB 0.351 18.910 19.000 -0.735 0.000 0.821 116 A HN -0.481 7.255 8.150 -0.390 0.180 0.449 117 V N -6.857 113.029 119.914 -0.047 0.000 3.307 117 V HA -0.008 4.159 4.120 0.078 0.000 0.253 117 V C 0.652 176.802 176.094 0.092 0.000 1.149 117 V CA -0.437 61.914 62.300 0.085 0.000 1.112 117 V CB 1.085 33.034 31.823 0.209 0.000 0.777 117 V HN -0.193 7.859 8.190 -0.063 0.100 0.464 118 G N 1.490 110.322 108.800 0.054 0.000 2.550 118 G HA2 -0.471 3.499 3.960 0.016 0.000 0.277 118 G HA3 -0.471 3.523 3.960 0.056 0.000 0.277 118 G C -0.475 174.499 174.900 0.123 0.000 1.190 118 G CA 0.827 45.962 45.100 0.058 0.000 0.971 118 G HN 0.283 8.466 8.290 -0.010 0.101 0.559 119 D N 3.077 123.540 120.400 0.104 0.000 2.309 119 D HA -0.197 4.521 4.640 0.131 0.000 0.212 119 D C 1.080 177.464 176.300 0.141 0.000 0.968 119 D CA 1.708 55.779 54.000 0.117 0.000 0.882 119 D CB -0.444 40.403 40.800 0.078 0.000 0.918 119 D HN 0.341 8.758 8.370 0.078 0.000 0.503 120 K N -2.347 118.142 120.400 0.147 0.000 2.555 120 K HA -0.118 4.261 4.320 0.099 0.000 0.193 120 K C -0.372 176.341 176.600 0.189 0.000 1.032 120 K CA 0.344 56.714 56.287 0.138 0.000 1.004 120 K CB 0.122 32.697 32.500 0.124 0.000 0.804 120 K HN -0.601 7.686 8.250 0.136 0.045 0.496 121 W N 0.757 122.075 121.300 0.031 0.000 2.190 121 W HA -0.198 4.490 4.660 0.046 0.000 0.330 121 W C -1.526 175.013 176.519 0.033 0.000 1.299 121 W CA 0.624 57.989 57.345 0.033 0.000 1.215 121 W CB 0.837 30.308 29.460 0.018 0.000 1.147 121 W HN -0.328 7.884 8.180 0.363 0.186 0.563 122 S N 4.510 119.737 115.700 -0.789 0.000 2.595 122 S HA 0.131 4.360 4.470 -0.402 0.000 0.270 122 S C -0.502 173.636 174.600 -0.770 0.000 1.145 122 S CA -1.044 56.803 58.200 -0.588 0.000 0.825 122 S CB 1.851 64.896 63.200 -0.259 0.000 1.107 122 S HN -0.149 7.381 8.310 -1.299 0.000 0.461 123 D N 2.354 122.511 120.400 -0.404 0.000 2.149 123 D HA -0.339 4.132 4.640 -0.282 0.000 0.198 123 D C 1.952 178.105 176.300 -0.245 0.000 0.990 123 D CA 4.090 57.925 54.000 -0.275 0.000 0.839 123 D CB -0.060 40.663 40.800 -0.128 0.000 0.948 123 D HN 0.536 8.747 8.370 -0.266 0.000 0.460 124 E N -0.648 119.420 120.200 -0.220 0.000 2.085 124 E HA -0.263 4.012 4.350 -0.125 0.000 0.194 124 E C 2.046 178.548 176.600 -0.164 0.000 0.994 124 E CA 2.717 59.020 56.400 -0.161 0.000 0.801 124 E CB -0.296 29.323 29.700 -0.136 0.000 0.743 124 E HN 0.037 8.257 8.360 -0.217 0.011 0.453 125 L N -0.687 120.393 121.223 -0.240 0.000 2.027 125 L HA -0.260 4.053 4.340 -0.045 0.000 0.206 125 L C 1.412 178.243 176.870 -0.064 0.000 1.074 125 L CA 2.878 57.630 54.840 -0.147 0.000 0.745 125 L CB -0.210 41.721 42.059 -0.213 0.000 0.898 125 L HN -0.771 7.171 8.230 -0.331 0.089 0.433 126 S N -1.600 113.875 115.700 -0.375 0.000 2.400 126 S HA -0.406 4.060 4.470 -0.007 0.000 0.232 126 S C 2.258 176.891 174.600 0.054 0.000 1.025 126 S CA 3.299 61.390 58.200 -0.180 0.000 0.993 126 S CB -0.302 62.702 63.200 -0.328 0.000 0.808 126 S HN 0.079 7.981 8.310 -0.681 0.000 0.478 127 R N 1.493 121.990 120.500 -0.004 0.000 2.093 127 R HA -0.076 4.476 4.340 0.059 -0.177 0.224 127 R C 1.611 177.981 176.300 0.117 0.000 1.101 127 R CA 2.116 58.242 56.100 0.044 0.000 0.979 127 R CB -0.666 29.625 30.300 -0.014 0.000 0.877 127 R HN -0.108 7.990 8.270 -0.093 0.116 0.441 128 A N -0.334 122.547 122.820 0.101 0.000 1.898 128 A HA -0.222 4.289 4.320 0.318 0.000 0.216 128 A C 1.632 179.381 177.584 0.275 0.000 1.181 128 A CA 3.184 55.336 52.037 0.191 0.000 0.620 128 A CB -0.628 18.336 19.000 -0.061 0.000 0.819 128 A HN -0.555 7.618 8.150 0.037 0.000 0.442 129 W N -2.338 119.052 121.300 0.150 0.000 2.355 129 W HA -0.382 4.346 4.660 0.113 0.000 0.309 129 W C 1.865 178.442 176.519 0.097 0.000 1.206 129 W CA 4.525 61.938 57.345 0.113 0.000 1.284 129 W CB -0.178 29.338 29.460 0.094 0.000 1.145 129 W HN -0.312 8.096 8.180 0.380 0.000 0.502 130 E N -0.926 119.468 120.200 0.323 0.000 2.086 130 E HA -0.504 3.948 4.350 0.171 0.000 0.200 130 E C 2.231 178.940 176.600 0.182 0.000 1.012 130 E CA 3.519 60.040 56.400 0.201 0.000 0.812 130 E CB -0.423 29.362 29.700 0.142 0.000 0.743 130 E HN -0.448 8.106 8.360 0.323 0.000 0.453 131 V N -0.371 119.642 119.914 0.165 0.000 2.270 131 V HA -0.453 3.711 4.120 0.073 0.000 0.245 131 V C 1.731 177.805 176.094 -0.034 0.000 1.043 131 V CA 3.763 66.117 62.300 0.091 0.000 1.014 131 V CB -0.480 31.458 31.823 0.191 0.000 0.645 131 V HN -0.150 8.163 8.190 0.205 0.000 0.447 132 A N 0.791 123.545 122.820 -0.109 0.000 1.896 132 A HA -0.371 3.640 4.320 -0.516 0.000 0.220 132 A C 2.072 179.604 177.584 -0.088 0.000 1.206 132 A CA 3.129 55.009 52.037 -0.262 0.000 0.647 132 A CB -0.811 18.038 19.000 -0.251 0.000 0.828 132 A HN 0.037 8.194 8.150 0.011 0.000 0.455 133 Y N -1.188 119.085 120.300 -0.044 0.000 2.133 133 Y HA -0.476 4.056 4.550 -0.030 0.000 0.287 133 Y C 1.670 177.530 175.900 -0.066 0.000 1.134 133 Y CA 4.110 62.198 58.100 -0.020 0.000 1.133 133 Y CB 0.145 38.635 38.460 0.050 0.000 0.987 133 Y HN 0.467 8.798 8.280 0.268 0.110 0.502 134 D N -1.844 118.665 120.400 0.181 0.000 2.149 134 D HA -0.318 4.343 4.640 0.036 0.000 0.198 134 D C 2.857 179.077 176.300 -0.135 0.000 0.990 134 D CA 3.560 57.580 54.000 0.032 0.000 0.839 134 D CB -0.609 40.237 40.800 0.077 0.000 0.948 134 D HN -0.102 8.427 8.370 0.265 0.000 0.460 135 E N -1.381 118.740 120.200 -0.132 0.000 2.152 135 E HA -0.195 4.069 4.350 -0.143 0.000 0.192 135 E C 2.562 179.038 176.600 -0.206 0.000 0.983 135 E CA 2.154 58.455 56.400 -0.165 0.000 0.818 135 E CB -0.184 29.409 29.700 -0.178 0.000 0.758 135 E HN 0.233 8.526 8.360 -0.101 0.007 0.467 136 L N 0.127 121.202 121.223 -0.246 0.000 2.072 136 L HA -0.213 4.002 4.340 -0.209 0.000 0.205 136 L C 1.447 178.123 176.870 -0.323 0.000 1.079 136 L CA 2.601 57.284 54.840 -0.261 0.000 0.752 136 L CB -0.464 41.434 42.059 -0.268 0.000 0.906 136 L HN -0.654 7.340 8.230 -0.242 0.091 0.436 137 A N -1.547 120.986 122.820 -0.479 0.000 1.917 137 A HA -0.421 3.571 4.320 -0.547 0.000 0.219 137 A C 1.894 179.140 177.584 -0.563 0.000 1.182 137 A CA 3.270 54.914 52.037 -0.654 0.000 0.633 137 A CB -1.089 17.360 19.000 -0.918 0.000 0.819 137 A HN 0.681 8.405 8.150 -0.525 0.111 0.448 138 A N -3.150 119.433 122.820 -0.395 0.000 1.968 138 A HA -0.182 3.955 4.320 -0.306 0.000 0.217 138 A C 1.643 179.114 177.584 -0.189 0.000 1.169 138 A CA 2.462 54.335 52.037 -0.274 0.000 0.638 138 A CB -0.645 18.236 19.000 -0.199 0.000 0.812 138 A HN -0.363 7.574 8.150 -0.346 0.006 0.446 139 A N -2.384 120.328 122.820 -0.180 0.000 2.015 139 A HA -0.243 4.016 4.320 -0.101 0.000 0.219 139 A C 1.368 178.896 177.584 -0.093 0.000 1.163 139 A CA 2.343 54.306 52.037 -0.123 0.000 0.646 139 A CB -0.473 18.452 19.000 -0.124 0.000 0.806 139 A HN -0.672 7.230 8.150 -0.213 0.121 0.448 140 I N -2.649 117.850 120.570 -0.118 0.000 2.296 140 I HA -0.431 3.734 4.170 -0.009 0.000 0.242 140 I C 1.546 177.659 176.117 -0.006 0.000 1.087 140 I CA 2.599 63.869 61.300 -0.050 0.000 1.393 140 I CB 0.387 38.336 38.000 -0.086 0.000 1.093 140 I HN -0.406 7.545 8.210 -0.187 0.146 0.421 141 K N -3.621 116.743 120.400 -0.061 0.000 2.293 141 K HA -0.308 4.061 4.320 0.081 0.000 0.204 141 K C 0.317 176.918 176.600 0.003 0.000 1.045 141 K CA 2.614 58.891 56.287 -0.016 0.000 0.933 141 K CB 0.280 32.708 32.500 -0.121 0.000 0.736 141 K HN -0.088 8.061 8.250 -0.168 0.000 0.463 142 K N -1.935 118.456 120.400 -0.016 0.000 2.865 142 K HA 0.046 4.373 4.320 0.012 0.000 0.259 142 K C -2.267 174.326 176.600 -0.011 0.000 1.236 142 K CA -0.223 56.061 56.287 -0.006 0.000 1.024 142 K CB 0.189 32.681 32.500 -0.014 0.000 1.344 142 K HN -0.754 7.430 8.250 -0.037 0.044 0.558 143 A N 0.000 122.823 122.820 0.004 0.000 2.254 143 A HA 0.000 4.322 4.320 0.003 0.000 0.244 143 A CA 0.000 52.039 52.037 0.003 0.000 0.836 143 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 143 A HN 0.000 8.162 8.150 0.020 0.000 0.486