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 1k45_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLVANINGGF ESTPAGVVTD LAEGVEGWDL NVGSSVTNPP VFEVLETSDA DATA SEQUENCE PEGNKVLAVT VNGVGNNPWD IEATAFPVNV RPGVTYTYTI WARAEQDGAV DATA SEQUENCE VSFTVGNQSF QEYGRLHEQQ ITTEWQPFTF EFTVSDQETV IRAPIHFGYA DATA SEQUENCE ANVGNTIYID GLAIASQP 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 4.469 4.480 -0.018 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 L N 3.852 125.069 121.223 -0.010 0.000 2.416 2 L HA 0.507 4.845 4.340 -0.004 0.000 0.212 2 L C -1.243 175.630 176.870 0.005 0.000 1.200 2 L CA -0.378 54.461 54.840 -0.000 0.000 0.841 2 L CB 1.135 43.200 42.059 0.009 0.000 1.299 2 L HN 0.548 8.772 8.230 -0.009 0.000 0.538 3 V N -3.363 116.566 119.914 0.024 0.000 3.314 3 V HA 0.024 4.169 4.120 0.041 0.000 0.278 3 V C -1.855 174.294 176.094 0.091 0.000 1.709 3 V CA -0.528 61.799 62.300 0.045 0.000 1.042 3 V CB 1.604 33.440 31.823 0.022 0.000 1.231 3 V HN -0.283 7.925 8.190 0.029 0.000 0.476 4 A N 0.690 123.604 122.820 0.156 0.000 1.832 4 A HA -0.122 4.365 4.320 0.158 -0.072 0.214 4 A C -0.310 177.337 177.584 0.105 0.000 1.204 4 A CA 2.069 54.210 52.037 0.174 0.000 0.606 4 A CB 0.586 19.750 19.000 0.274 0.000 0.849 4 A HN 0.159 8.410 8.150 0.167 0.000 0.445 5 N N -0.390 118.369 118.700 0.098 0.000 2.497 5 N HA -0.079 4.850 4.740 0.081 -0.140 0.271 5 N C -0.868 174.660 175.510 0.031 0.000 1.142 5 N CA 0.301 53.394 53.050 0.073 0.000 0.965 5 N CB 0.468 39.004 38.487 0.081 0.000 1.077 5 N HN -0.739 7.708 8.380 0.113 0.000 0.462 6 I N 5.405 125.978 120.570 0.004 0.000 2.378 6 I HA 0.043 4.200 4.170 -0.022 0.000 0.291 6 I C -0.827 175.251 176.117 -0.064 0.000 0.992 6 I CA -0.885 60.396 61.300 -0.030 0.000 1.154 6 I CB 1.955 39.932 38.000 -0.039 0.000 1.315 6 I HN -0.499 7.713 8.210 0.004 0.000 0.448 7 N N 3.432 122.086 118.700 -0.076 0.000 2.725 7 N HA -0.363 4.303 4.740 -0.124 0.000 0.249 7 N C 1.068 176.460 175.510 -0.197 0.000 1.103 7 N CA 0.724 53.697 53.050 -0.129 0.000 0.707 7 N CB -0.488 37.927 38.487 -0.120 0.000 1.043 7 N HN 0.819 9.163 8.380 -0.061 0.000 0.553 8 G N -4.055 104.690 108.800 -0.092 0.000 2.625 8 G HA2 -0.178 4.143 3.960 0.316 0.000 0.214 8 G HA3 -0.178 4.182 3.960 0.139 -0.317 0.214 8 G C -0.298 174.415 174.900 -0.311 0.000 1.132 8 G CA 1.044 46.172 45.100 0.046 0.000 0.782 8 G HN -0.117 8.129 8.290 -0.056 0.010 0.538 9 G N -3.444 105.118 108.800 -0.398 0.000 3.735 9 G HA2 0.141 3.831 3.960 -0.397 0.000 0.283 9 G HA3 0.141 4.152 3.960 -0.172 -0.154 0.283 9 G C -0.879 173.917 174.900 -0.174 0.000 1.007 9 G CA -1.504 43.392 45.100 -0.339 0.000 0.821 9 G HN -0.449 7.599 8.290 -0.276 0.076 0.505 10 F N -3.822 116.023 119.950 -0.175 0.000 3.006 10 F HA -0.509 3.970 4.527 -0.080 0.000 0.289 10 F C 0.863 176.601 175.800 -0.103 0.000 0.772 10 F CA 0.053 57.978 58.000 -0.125 0.000 1.162 10 F CB -2.709 36.200 39.000 -0.152 0.000 1.382 10 F HN -0.171 7.435 8.300 -0.865 0.176 0.406 11 E N -0.211 119.980 120.200 -0.015 0.000 2.051 11 E HA -0.402 3.929 4.350 -0.033 0.000 0.192 11 E C 1.175 177.763 176.600 -0.019 0.000 0.991 11 E CA 3.159 59.537 56.400 -0.035 0.000 0.799 11 E CB -0.352 29.302 29.700 -0.077 0.000 0.748 11 E HN 0.253 8.505 8.360 -0.092 0.053 0.449 12 S N -2.547 113.138 115.700 -0.025 0.000 2.671 12 S HA 0.045 4.505 4.470 -0.017 0.000 0.220 12 S C -0.893 173.711 174.600 0.007 0.000 0.951 12 S CA 0.653 58.844 58.200 -0.016 0.000 0.932 12 S CB -0.321 62.862 63.200 -0.028 0.000 0.777 12 S HN -0.111 8.220 8.310 -0.044 -0.047 0.508 13 T N 3.627 118.204 114.554 0.038 0.000 2.771 13 T HA 0.333 4.712 4.350 0.049 0.000 0.281 13 T C -2.565 172.169 174.700 0.057 0.000 0.982 13 T CA -1.974 60.168 62.100 0.070 0.000 0.978 13 T CB 1.104 70.070 68.868 0.163 0.000 0.930 13 T HN -0.598 7.431 8.240 0.046 0.239 0.447 14 P HA -0.081 4.350 4.420 0.018 0.000 0.281 14 P C -0.739 176.575 177.300 0.024 0.000 1.252 14 P CA -1.090 62.024 63.100 0.024 0.000 0.778 14 P CB 0.700 32.411 31.700 0.018 0.000 0.895 15 A N 3.614 126.443 122.820 0.015 0.000 2.599 15 A HA -0.386 3.932 4.320 -0.002 0.000 0.240 15 A C -0.118 177.471 177.584 0.008 0.000 1.109 15 A CA 0.959 53.000 52.037 0.007 0.000 0.798 15 A CB 0.396 19.400 19.000 0.007 0.000 1.050 15 A HN -0.150 8.163 8.150 0.013 -0.155 0.518 16 G N -2.145 106.657 108.800 0.002 0.000 2.634 16 G HA2 -0.222 3.742 3.960 0.006 0.000 0.568 16 G HA3 -0.222 3.746 3.960 0.012 0.000 0.568 16 G C -1.699 173.205 174.900 0.006 0.000 1.495 16 G CA -0.962 44.142 45.100 0.007 0.000 0.903 16 G HN -0.432 7.855 8.290 -0.005 0.000 0.646 17 V N 3.276 123.194 119.914 0.006 0.000 2.788 17 V HA -0.286 3.836 4.120 0.003 0.000 0.307 17 V C -0.338 175.775 176.094 0.031 0.000 1.069 17 V CA 1.227 63.534 62.300 0.012 0.000 1.173 17 V CB 1.079 32.908 31.823 0.009 0.000 0.925 17 V HN 0.154 8.347 8.190 0.006 0.000 0.492 18 V N 7.359 127.306 119.914 0.055 0.000 2.732 18 V HA 0.103 4.254 4.120 0.053 0.000 0.297 18 V C 0.419 176.557 176.094 0.073 0.000 1.060 18 V CA -0.137 62.205 62.300 0.069 0.000 1.038 18 V CB 0.627 32.506 31.823 0.094 0.000 1.003 18 V HN 0.299 8.527 8.190 0.064 0.000 0.481 19 T N 0.565 115.153 114.554 0.056 0.000 2.978 19 T HA 0.010 4.394 4.350 0.058 0.000 0.248 19 T C -0.092 174.638 174.700 0.051 0.000 1.018 19 T CA 0.607 62.738 62.100 0.051 0.000 1.026 19 T CB 1.194 70.084 68.868 0.036 0.000 1.032 19 T HN -0.009 8.259 8.240 0.048 0.000 0.485 20 D N 2.527 122.952 120.400 0.041 0.000 2.330 20 D HA 0.246 4.904 4.640 0.031 0.000 0.249 20 D C 0.132 176.434 176.300 0.004 0.000 1.306 20 D CA -0.187 53.829 54.000 0.027 0.000 0.956 20 D CB 1.692 42.507 40.800 0.025 0.000 1.261 20 D HN -0.297 8.097 8.370 0.041 0.000 0.544 21 L N 0.321 121.519 121.223 -0.041 0.000 2.129 21 L HA -0.353 3.923 4.340 -0.108 0.000 0.212 21 L C 1.388 178.226 176.870 -0.053 0.000 1.087 21 L CA 2.824 57.586 54.840 -0.130 0.000 0.757 21 L CB -0.997 40.831 42.059 -0.384 0.000 0.896 21 L HN 0.260 8.475 8.230 -0.025 0.000 0.434 22 A N -2.650 120.157 122.820 -0.022 0.000 1.933 22 A HA -0.219 4.213 4.320 0.039 -0.088 0.218 22 A C 0.300 177.910 177.584 0.044 0.000 1.175 22 A CA 2.216 54.267 52.037 0.024 0.000 0.628 22 A CB 0.140 19.154 19.000 0.023 0.000 0.814 22 A HN 0.304 8.420 8.150 -0.025 0.019 0.444 23 E N -2.711 117.507 120.200 0.030 0.000 2.815 23 E HA 0.134 4.503 4.350 0.033 0.000 0.211 23 E C -0.295 176.322 176.600 0.027 0.000 1.004 23 E CA -1.292 55.126 56.400 0.030 0.000 1.173 23 E CB -0.454 29.263 29.700 0.028 0.000 1.163 23 E HN -0.515 7.759 8.360 0.021 0.098 0.449 24 G N 0.125 108.944 108.800 0.032 0.000 2.726 24 G HA2 0.115 4.101 3.960 0.043 0.000 0.221 24 G HA3 0.115 4.107 3.960 0.054 0.000 0.221 24 G C -0.677 174.265 174.900 0.070 0.000 1.327 24 G CA 0.451 45.581 45.100 0.049 0.000 0.884 24 G HN -0.500 7.650 8.290 0.029 0.157 0.581 25 V N 2.232 122.214 119.914 0.113 0.000 2.407 25 V HA -0.081 4.110 4.120 0.119 0.000 0.278 25 V C -0.772 175.325 176.094 0.005 0.000 1.037 25 V CA -0.175 62.206 62.300 0.135 0.000 0.900 25 V CB 1.289 33.320 31.823 0.348 0.000 0.983 25 V HN -0.519 7.746 8.190 0.126 0.000 0.459 26 E N 7.382 127.549 120.200 -0.054 0.000 2.106 26 E HA -0.264 3.961 4.350 -0.207 0.000 0.192 26 E C 0.753 177.178 176.600 -0.291 0.000 0.984 26 E CA 2.492 58.788 56.400 -0.173 0.000 0.806 26 E CB -0.064 29.562 29.700 -0.123 0.000 0.750 26 E HN 0.421 8.770 8.360 -0.019 0.000 0.458 27 G N -3.430 105.259 108.800 -0.184 0.000 2.712 27 G HA2 -0.066 3.927 3.960 -0.225 0.000 0.212 27 G HA3 -0.066 3.970 3.960 -0.129 -0.153 0.212 27 G C -1.393 173.496 174.900 -0.019 0.000 1.142 27 G CA 0.175 45.179 45.100 -0.160 0.000 0.789 27 G HN 0.297 8.510 8.290 -0.128 0.000 0.535 28 W N -1.185 119.912 121.300 -0.338 0.000 2.900 28 W HA 0.616 5.377 4.660 -0.109 -0.167 0.336 28 W C -2.370 174.123 176.519 -0.044 0.000 1.064 28 W CA -1.040 56.201 57.345 -0.174 0.000 1.237 28 W CB 2.779 32.103 29.460 -0.226 0.000 1.391 28 W HN -0.824 7.192 8.180 0.003 0.165 0.468 29 D N 1.761 122.199 120.400 0.063 0.000 2.350 29 D HA 0.570 5.417 4.640 0.071 -0.164 0.245 29 D C -1.123 175.165 176.300 -0.020 0.000 1.036 29 D CA -1.182 52.867 54.000 0.080 0.000 0.848 29 D CB 3.916 44.871 40.800 0.258 0.000 1.307 29 D HN 0.389 8.722 8.370 -0.063 0.000 0.469 30 L N -1.018 120.134 121.223 -0.118 0.000 2.303 30 L HA 0.826 5.239 4.340 -0.173 -0.177 0.266 30 L C -0.819 175.943 176.870 -0.180 0.000 1.011 30 L CA -1.786 52.900 54.840 -0.257 0.000 0.818 30 L CB 2.686 44.282 42.059 -0.771 0.000 1.326 30 L HN -0.464 7.574 8.230 -0.115 0.123 0.435 31 N N -1.038 117.592 118.700 -0.117 0.000 2.503 31 N HA 0.306 5.020 4.740 -0.043 0.000 0.287 31 N C -1.867 173.663 175.510 0.033 0.000 1.096 31 N CA 0.368 53.393 53.050 -0.041 0.000 0.936 31 N CB 3.002 41.463 38.487 -0.043 0.000 1.570 31 N HN 0.045 8.367 8.380 -0.096 0.000 0.504 32 V N -0.336 119.618 119.914 0.068 0.000 2.483 32 V HA 0.932 5.343 4.120 0.133 -0.211 0.295 32 V C 0.123 176.267 176.094 0.083 0.000 1.035 32 V CA -2.153 60.216 62.300 0.114 0.000 0.896 32 V CB 1.455 33.373 31.823 0.157 0.000 0.986 32 V HN 0.134 8.354 8.190 0.050 0.000 0.447 33 G N 4.391 113.251 108.800 0.100 0.000 2.601 33 G HA2 0.316 4.312 3.960 0.060 0.000 0.317 33 G HA3 0.316 4.347 3.960 0.120 0.000 0.317 33 G C 0.045 174.998 174.900 0.089 0.000 1.246 33 G CA -1.439 43.716 45.100 0.092 0.000 1.012 33 G HN -0.173 8.192 8.290 0.125 0.000 0.494 34 S N -0.192 115.556 115.700 0.080 0.000 2.493 34 S HA -0.232 4.268 4.470 0.049 0.000 0.243 34 S C 1.044 175.683 174.600 0.065 0.000 0.991 34 S CA 2.339 60.576 58.200 0.063 0.000 0.957 34 S CB 0.048 63.281 63.200 0.056 0.000 0.756 34 S HN 0.385 8.742 8.310 0.077 0.000 0.521 35 S N -0.169 115.589 115.700 0.096 0.000 2.382 35 S HA -0.211 4.276 4.470 0.029 0.000 0.228 35 S C 0.263 174.870 174.600 0.011 0.000 1.027 35 S CA 1.640 59.870 58.200 0.050 0.000 0.991 35 S CB -0.093 63.142 63.200 0.059 0.000 0.823 35 S HN -0.081 8.247 8.310 0.142 0.067 0.469 36 V N 4.681 124.614 119.914 0.032 0.000 2.382 36 V HA -0.188 3.926 4.120 -0.011 0.000 0.250 36 V C 0.344 176.442 176.094 0.006 0.000 1.069 36 V CA 1.175 63.483 62.300 0.014 0.000 1.130 36 V CB -1.475 30.373 31.823 0.042 0.000 1.165 36 V HN -0.421 7.700 8.190 0.063 0.107 0.483 37 T N 7.714 122.262 114.554 -0.009 0.000 2.951 37 T HA -0.135 4.215 4.350 0.000 0.000 0.268 37 T C 0.077 174.770 174.700 -0.011 0.000 1.073 37 T CA 2.053 64.149 62.100 -0.008 0.000 1.134 37 T CB 0.455 69.314 68.868 -0.014 0.000 0.884 37 T HN -0.216 8.011 8.240 -0.021 0.000 0.479 38 N N 0.840 119.529 118.700 -0.019 0.000 2.361 38 N HA 0.372 5.099 4.740 -0.022 0.000 0.302 38 N C -2.554 172.935 175.510 -0.035 0.000 1.074 38 N CA -2.923 50.110 53.050 -0.027 0.000 0.850 38 N CB 2.068 40.534 38.487 -0.035 0.000 1.228 38 N HN -0.639 7.701 8.380 -0.023 0.027 0.491 39 P HA 0.323 4.727 4.420 -0.027 0.000 0.280 39 P C -2.321 174.911 177.300 -0.112 0.000 1.300 39 P CA -1.419 61.651 63.100 -0.049 0.000 0.785 39 P CB -0.600 31.081 31.700 -0.031 0.000 0.874 40 P HA 0.146 4.527 4.420 -0.274 -0.125 0.276 40 P C -1.479 175.530 177.300 -0.485 0.000 1.261 40 P CA -1.359 61.525 63.100 -0.360 0.000 0.800 40 P CB 1.802 33.203 31.700 -0.498 0.000 1.066 41 V N 0.076 119.663 119.914 -0.545 0.000 2.370 41 V HA 0.124 4.067 4.120 -0.295 0.000 0.283 41 V C -1.566 174.185 176.094 -0.571 0.000 1.023 41 V CA -0.367 61.679 62.300 -0.423 0.000 0.857 41 V CB 1.884 33.557 31.823 -0.251 0.000 0.985 41 V HN -0.331 7.555 8.190 -0.508 0.000 0.443 42 F N 8.089 127.985 119.950 -0.089 0.000 2.375 42 F HA 0.238 4.674 4.527 -0.152 0.000 0.361 42 F C -1.722 174.012 175.800 -0.110 0.000 1.117 42 F CA -1.212 56.725 58.000 -0.105 0.000 1.037 42 F CB 1.325 40.296 39.000 -0.048 0.000 1.192 42 F HN 0.594 8.855 8.300 -0.065 0.000 0.452 43 E N 3.914 124.115 120.200 0.001 0.000 2.372 43 E HA 0.303 4.733 4.350 -0.002 -0.081 0.279 43 E C -2.773 173.744 176.600 -0.138 0.000 0.946 43 E CA -1.432 54.939 56.400 -0.049 0.000 0.769 43 E CB 4.933 34.596 29.700 -0.061 0.000 1.230 43 E HN -0.003 8.318 8.360 -0.065 0.000 0.442 44 V N 3.054 122.899 119.914 -0.115 0.000 2.644 44 V HA 0.619 4.730 4.120 -0.327 -0.188 0.295 44 V C -0.659 175.388 176.094 -0.078 0.000 1.053 44 V CA -1.169 61.029 62.300 -0.170 0.000 0.987 44 V CB 0.807 32.571 31.823 -0.099 0.000 1.006 44 V HN -0.168 7.988 8.190 -0.058 0.000 0.472 45 L N 4.163 125.356 121.223 -0.051 0.000 2.409 45 L HA 0.580 4.936 4.340 0.027 0.000 0.262 45 L C -2.216 174.679 176.870 0.042 0.000 0.992 45 L CA -0.782 54.081 54.840 0.038 0.000 0.817 45 L CB 4.290 46.435 42.059 0.143 0.000 1.350 45 L HN 0.349 8.518 8.230 -0.102 0.000 0.411 46 E N 3.223 123.447 120.200 0.039 0.000 2.114 46 E HA 0.812 5.409 4.350 0.011 -0.241 0.266 46 E C -1.191 175.428 176.600 0.031 0.000 0.896 46 E CA -1.298 55.115 56.400 0.022 0.000 0.750 46 E CB 1.681 31.386 29.700 0.008 0.000 1.121 46 E HN 0.296 8.679 8.360 0.040 0.000 0.413 47 T N 0.614 115.187 114.554 0.032 0.000 2.912 47 T HA 0.401 4.770 4.350 0.032 0.000 0.299 47 T C 0.749 175.452 174.700 0.006 0.000 1.052 47 T CA -1.558 60.567 62.100 0.041 0.000 0.996 47 T CB 2.797 71.725 68.868 0.099 0.000 1.070 47 T HN -0.122 8.128 8.240 0.018 0.000 0.465 48 S N 2.250 117.952 115.700 0.004 0.000 2.474 48 S HA -0.162 4.277 4.470 -0.051 0.000 0.235 48 S C 0.268 174.855 174.600 -0.021 0.000 0.997 48 S CA 2.056 60.242 58.200 -0.024 0.000 0.949 48 S CB -0.069 63.123 63.200 -0.013 0.000 0.766 48 S HN 0.491 8.809 8.310 0.014 0.000 0.517 49 D N -0.057 120.375 120.400 0.052 0.000 2.347 49 D HA -0.041 4.656 4.640 0.096 0.000 0.215 49 D C -0.709 175.608 176.300 0.029 0.000 0.976 49 D CA 0.106 54.195 54.000 0.148 0.000 0.884 49 D CB -0.213 40.766 40.800 0.298 0.000 0.915 49 D HN -0.312 8.055 8.370 0.074 0.047 0.526 50 A N 0.356 123.068 122.820 -0.179 0.000 2.613 50 A HA -0.168 3.420 4.320 -1.220 0.000 0.230 50 A C -1.166 175.843 177.584 -0.958 0.000 1.051 50 A CA -0.142 51.457 52.037 -0.730 0.000 0.754 50 A CB -0.085 18.647 19.000 -0.445 0.000 0.979 50 A HN -0.580 7.347 8.150 -0.069 0.182 0.510 51 P HA -0.096 3.661 4.420 -1.105 0.000 0.217 51 P C -1.179 175.454 177.300 -1.111 0.000 1.154 51 P CA 1.092 63.433 63.100 -1.265 0.000 0.841 51 P CB 1.137 32.178 31.700 -1.099 0.000 0.790 52 E N -0.842 118.874 120.200 -0.805 0.000 2.235 52 E HA 0.113 4.143 4.350 -0.534 0.000 0.252 52 E C -0.608 175.779 176.600 -0.355 0.000 0.886 52 E CA -1.272 54.810 56.400 -0.531 0.000 0.767 52 E CB 1.128 30.584 29.700 -0.407 0.000 1.205 52 E HN -0.792 7.313 8.360 -0.781 -0.214 0.421 53 G N 6.844 115.470 108.800 -0.290 0.000 2.552 53 G HA2 -0.412 3.449 3.960 -0.164 0.000 0.267 53 G HA3 -0.412 3.566 3.960 -0.166 -0.118 0.267 53 G C -1.119 173.664 174.900 -0.195 0.000 1.174 53 G CA 1.132 46.113 45.100 -0.197 0.000 0.955 53 G HN 0.433 8.540 8.290 -0.305 0.000 0.546 54 N N 2.961 121.569 118.700 -0.153 0.000 2.228 54 N HA 0.244 5.003 4.740 -0.161 -0.116 0.237 54 N C -1.822 173.639 175.510 -0.082 0.000 1.382 54 N CA 0.012 52.988 53.050 -0.124 0.000 0.787 54 N CB 2.534 40.973 38.487 -0.081 0.000 1.320 54 N HN 0.174 8.478 8.380 -0.128 0.000 0.507 55 K N -0.308 120.043 120.400 -0.081 0.000 2.427 55 K HA 0.840 5.354 4.320 -0.012 -0.201 0.252 55 K C -1.853 174.752 176.600 0.007 0.000 0.931 55 K CA -1.058 55.221 56.287 -0.014 0.000 0.793 55 K CB 4.284 36.805 32.500 0.035 0.000 1.211 55 K HN -0.800 7.379 8.250 -0.117 0.000 0.426 56 V N -4.643 115.247 119.914 -0.040 0.000 3.202 56 V HA 0.617 4.936 4.120 0.110 -0.133 0.306 56 V C -2.997 172.658 176.094 -0.731 0.000 1.283 56 V CA -3.485 58.725 62.300 -0.150 0.000 1.065 56 V CB 4.132 36.016 31.823 0.102 0.000 1.079 56 V HN 0.406 8.567 8.190 -0.049 0.000 0.448 57 L N 0.315 120.811 121.223 -1.211 0.000 2.287 57 L HA 0.548 4.402 4.340 -0.985 -0.106 0.280 57 L C -1.673 174.880 176.870 -0.527 0.000 1.055 57 L CA -1.291 52.867 54.840 -1.137 0.000 0.863 57 L CB 1.284 42.467 42.059 -1.460 0.000 1.245 57 L HN -0.023 7.671 8.230 -0.893 0.000 0.432 58 A N 7.593 130.123 122.820 -0.484 0.000 2.350 58 A HA 0.197 3.656 4.320 -1.435 0.000 0.293 58 A C -1.607 175.586 177.584 -0.651 0.000 1.231 58 A CA -0.890 50.578 52.037 -0.949 0.000 0.883 58 A CB 0.137 18.594 19.000 -0.905 0.000 1.133 58 A HN 0.583 8.504 8.150 -0.381 0.000 0.533 59 V N 5.757 125.308 119.914 -0.604 0.000 2.581 59 V HA 0.760 4.928 4.120 -0.406 -0.292 0.303 59 V C -0.123 175.744 176.094 -0.378 0.000 1.041 59 V CA -2.541 59.503 62.300 -0.427 0.000 0.907 59 V CB 3.668 35.278 31.823 -0.356 0.000 0.994 59 V HN 0.308 7.979 8.190 -0.673 0.115 0.442 60 T N 8.813 123.163 114.554 -0.340 0.000 3.145 60 T HA 0.101 4.353 4.350 -0.163 0.000 0.362 60 T C -0.815 173.768 174.700 -0.195 0.000 1.340 60 T CA -0.190 61.780 62.100 -0.216 0.000 1.069 60 T CB -0.115 68.646 68.868 -0.177 0.000 1.129 60 T HN 0.095 7.981 8.240 -0.414 0.106 0.585 61 V N 6.994 126.830 119.914 -0.129 0.000 2.488 61 V HA -0.041 3.999 4.120 -0.134 0.000 0.277 61 V C -1.615 174.449 176.094 -0.049 0.000 1.046 61 V CA 0.005 62.254 62.300 -0.086 0.000 0.986 61 V CB 0.238 32.060 31.823 -0.002 0.000 0.989 61 V HN -0.402 7.730 8.190 -0.096 0.000 0.475 62 N N 5.658 124.325 118.700 -0.055 0.000 2.725 62 N HA 0.049 4.863 4.740 -0.017 -0.085 0.225 62 N C -1.550 173.940 175.510 -0.034 0.000 1.465 62 N CA -0.089 52.940 53.050 -0.035 0.000 0.830 62 N CB 0.783 39.246 38.487 -0.039 0.000 1.460 62 N HN 0.330 8.665 8.380 -0.074 0.000 0.538 63 G N -1.815 106.967 108.800 -0.029 0.000 2.225 63 G HA2 -0.136 3.810 3.960 -0.022 0.000 0.184 63 G HA3 -0.136 3.804 3.960 -0.032 0.000 0.184 63 G C -1.585 173.293 174.900 -0.037 0.000 2.549 63 G CA -0.179 44.903 45.100 -0.029 0.000 0.925 63 G HN -0.513 7.762 8.290 -0.024 0.000 0.550 64 V N -1.042 118.850 119.914 -0.036 0.000 3.698 64 V HA 0.337 4.487 4.120 -0.079 -0.078 0.280 64 V C -0.488 175.569 176.094 -0.063 0.000 0.995 64 V CA -0.850 61.413 62.300 -0.060 0.000 1.000 64 V CB 1.411 33.204 31.823 -0.050 0.000 1.248 64 V HN -0.053 8.123 8.190 -0.024 0.000 0.429 65 G N -2.246 106.499 108.800 -0.091 0.000 3.222 65 G HA2 0.299 4.225 3.960 -0.056 0.000 0.263 65 G HA3 0.299 4.480 3.960 -0.081 -0.269 0.263 65 G C -1.219 173.617 174.900 -0.107 0.000 1.312 65 G CA -1.126 43.925 45.100 -0.082 0.000 0.934 65 G HN -0.605 7.760 8.290 -0.124 -0.149 0.577 66 N N -0.858 117.780 118.700 -0.103 0.000 2.398 66 N HA 0.071 4.750 4.740 -0.102 0.000 0.188 66 N C -0.694 174.683 175.510 -0.223 0.000 1.122 66 N CA 0.565 53.545 53.050 -0.116 0.000 0.866 66 N CB 0.502 38.950 38.487 -0.066 0.000 0.970 66 N HN 0.330 8.664 8.380 -0.077 0.000 0.462 67 N N -1.737 116.754 118.700 -0.348 0.000 2.240 67 N HA 0.402 4.655 4.740 -0.812 0.000 0.302 67 N C -2.298 172.720 175.510 -0.821 0.000 1.106 67 N CA -2.362 50.203 53.050 -0.810 0.000 0.778 67 N CB 2.146 40.014 38.487 -1.031 0.000 1.431 67 N HN -0.756 7.374 8.380 -0.271 0.087 0.479 68 P HA 0.103 4.533 4.420 0.016 0.000 0.253 68 P C -1.931 175.292 177.300 -0.128 0.000 1.281 68 P CA 0.191 63.145 63.100 -0.243 0.000 0.792 68 P CB 0.487 32.146 31.700 -0.068 0.000 1.193 69 W N -6.357 114.946 121.300 0.006 0.000 1.402 69 W HA 0.351 5.007 4.660 -0.007 0.000 0.300 69 W C -1.778 174.709 176.519 -0.053 0.000 0.853 69 W CA -3.647 53.693 57.345 -0.009 0.000 2.057 69 W CB -1.090 28.396 29.460 0.043 0.000 2.087 69 W HN -0.655 6.671 8.180 -1.231 0.115 0.466 70 D N 0.134 120.517 120.400 -0.028 0.000 2.113 70 D HA -0.091 4.610 4.640 0.101 0.000 0.206 70 D C 0.049 176.407 176.300 0.097 0.000 0.979 70 D CA 2.061 56.078 54.000 0.028 0.000 0.862 70 D CB 0.826 41.582 40.800 -0.073 0.000 1.013 70 D HN -0.238 7.989 8.370 -0.237 0.000 0.455 71 I N 0.017 120.639 120.570 0.087 0.000 2.331 71 I HA -0.046 4.273 4.170 0.247 0.000 0.292 71 I C -2.304 173.986 176.117 0.287 0.000 0.998 71 I CA -0.231 61.206 61.300 0.229 0.000 1.267 71 I CB 1.548 39.706 38.000 0.262 0.000 1.386 71 I HN -0.417 7.712 8.210 -0.013 0.073 0.476 72 E N 7.615 127.957 120.200 0.238 0.000 2.241 72 E HA 0.468 5.121 4.350 0.321 -0.110 0.263 72 E C -2.320 174.346 176.600 0.110 0.000 0.882 72 E CA -1.585 54.928 56.400 0.188 0.000 0.769 72 E CB 3.892 33.609 29.700 0.028 0.000 1.185 72 E HN -0.223 8.253 8.360 0.193 0.000 0.415 73 A N 7.922 130.855 122.820 0.189 0.000 2.277 73 A HA 0.839 5.258 4.320 -0.089 -0.153 0.318 73 A C -0.891 176.416 177.584 -0.462 0.000 1.339 73 A CA -1.657 50.350 52.037 -0.051 0.000 0.875 73 A CB 1.704 20.863 19.000 0.265 0.000 1.158 73 A HN 0.754 9.195 8.150 0.485 0.000 0.514 74 T N 6.469 120.766 114.554 -0.428 0.000 2.927 74 T HA 0.443 4.754 4.350 -0.466 -0.240 0.281 74 T C -1.359 172.939 174.700 -0.670 0.000 0.998 74 T CA -0.783 61.043 62.100 -0.456 0.000 1.019 74 T CB 2.327 71.078 68.868 -0.194 0.000 1.061 74 T HN 0.504 8.590 8.240 -0.256 0.000 0.518 75 A N 1.500 124.034 122.820 -0.476 0.000 2.342 75 A HA 0.885 5.016 4.320 -0.562 -0.148 0.323 75 A C -2.158 175.486 177.584 0.100 0.000 1.125 75 A CA -2.152 49.660 52.037 -0.374 0.000 0.785 75 A CB 2.818 21.690 19.000 -0.213 0.000 1.221 75 A HN 0.298 8.175 8.150 -0.268 0.113 0.463 76 F N -3.085 116.817 119.950 -0.080 0.000 2.952 76 F HA 0.419 4.947 4.527 0.002 0.000 0.329 76 F C -3.279 172.517 175.800 -0.006 0.000 1.137 76 F CA -1.352 56.633 58.000 -0.025 0.000 0.889 76 F CB 0.737 39.715 39.000 -0.037 0.000 1.335 76 F HN 0.033 8.112 8.300 -0.181 0.113 0.449 77 P HA 0.242 5.089 4.420 0.711 0.000 0.278 77 P C -1.794 175.609 177.300 0.172 0.000 1.266 77 P CA -0.597 62.737 63.100 0.390 0.000 0.807 77 P CB 1.430 33.333 31.700 0.338 0.000 1.094 78 V N -1.966 118.045 119.914 0.162 0.000 2.960 78 V HA 0.219 4.572 4.120 0.094 -0.177 0.315 78 V C -1.422 174.704 176.094 0.053 0.000 1.087 78 V CA -2.122 60.239 62.300 0.102 0.000 0.982 78 V CB 4.175 36.067 31.823 0.115 0.000 1.039 78 V HN -0.421 7.877 8.190 0.180 0.000 0.437 79 N N 3.066 121.788 118.700 0.037 0.000 2.399 79 N HA 0.722 5.654 4.740 -0.023 -0.207 0.280 79 N C -0.808 174.619 175.510 -0.139 0.000 1.008 79 N CA -1.240 51.808 53.050 -0.004 0.000 0.894 79 N CB 2.995 41.517 38.487 0.058 0.000 1.273 79 N HN 0.149 8.422 8.380 0.073 0.151 0.486 80 V N -2.213 117.501 119.914 -0.333 0.000 3.139 80 V HA 0.515 3.463 4.120 -1.954 0.000 0.310 80 V C -1.395 174.459 176.094 -0.401 0.000 1.260 80 V CA -3.398 58.342 62.300 -0.935 0.000 1.064 80 V CB 2.822 34.090 31.823 -0.925 0.000 1.160 80 V HN 0.433 8.384 8.190 -0.209 0.114 0.470 81 R N -2.215 118.091 120.500 -0.324 0.000 2.725 81 R HA 0.445 4.773 4.340 -0.020 0.000 0.277 81 R C -2.549 173.741 176.300 -0.016 0.000 0.987 81 R CA -3.092 53.003 56.100 -0.007 0.000 0.901 81 R CB 2.775 33.187 30.300 0.187 0.000 1.207 81 R HN 0.308 8.213 8.270 -0.608 0.000 0.463 82 P HA 0.036 4.448 4.420 -0.014 0.000 0.277 82 P C -0.202 177.115 177.300 0.030 0.000 1.354 82 P CA 0.033 63.135 63.100 0.003 0.000 0.891 82 P CB -0.484 31.218 31.700 0.004 0.000 1.058 83 G N 2.523 111.346 108.800 0.038 0.000 2.436 83 G HA2 -0.309 3.676 3.960 0.042 0.000 0.204 83 G HA3 -0.309 3.677 3.960 0.043 0.000 0.204 83 G C -1.432 173.511 174.900 0.071 0.000 1.026 83 G CA -0.261 44.868 45.100 0.048 0.000 0.658 83 G HN -0.108 8.200 8.290 0.030 0.000 0.499 84 V N 2.110 122.089 119.914 0.109 0.000 2.732 84 V HA -0.024 4.154 4.120 0.097 0.000 0.297 84 V C -0.777 175.450 176.094 0.221 0.000 1.060 84 V CA 0.186 62.577 62.300 0.152 0.000 1.038 84 V CB 1.221 33.168 31.823 0.208 0.000 1.003 84 V HN -0.291 7.896 8.190 0.109 0.068 0.481 85 T N 6.513 121.171 114.554 0.174 0.000 2.799 85 T HA 0.368 4.932 4.350 0.230 -0.076 0.286 85 T C -1.079 173.775 174.700 0.257 0.000 0.973 85 T CA -0.196 62.027 62.100 0.204 0.000 1.035 85 T CB 1.139 70.069 68.868 0.104 0.000 0.932 85 T HN -0.151 8.150 8.240 0.102 0.000 0.469 86 Y N 5.923 126.255 120.300 0.053 0.000 2.596 86 Y HA 0.300 4.866 4.550 0.027 0.000 0.326 86 Y C -1.003 174.929 175.900 0.053 0.000 1.167 86 Y CA -1.605 56.522 58.100 0.044 0.000 1.246 86 Y CB 3.634 42.117 38.460 0.039 0.000 1.347 86 Y HN 0.350 8.887 8.280 0.428 0.000 0.515 87 T N 0.297 114.924 114.554 0.122 0.000 2.912 87 T HA 0.315 4.669 4.350 0.006 0.000 0.288 87 T C -2.334 172.339 174.700 -0.045 0.000 1.030 87 T CA -1.134 60.971 62.100 0.010 0.000 1.020 87 T CB 2.296 71.146 68.868 -0.029 0.000 1.056 87 T HN -0.491 7.738 8.240 0.090 0.065 0.480 88 Y N 5.555 125.567 120.300 -0.480 0.000 2.329 88 Y HA 0.707 5.351 4.550 -0.177 -0.200 0.328 88 Y C -2.484 173.221 175.900 -0.325 0.000 0.992 88 Y CA -2.143 55.650 58.100 -0.511 0.000 1.151 88 Y CB 2.876 40.633 38.460 -1.173 0.000 1.150 88 Y HN 0.199 8.234 8.280 -0.409 0.000 0.450 89 T N 9.499 123.784 114.554 -0.448 0.000 2.912 89 T HA 0.800 5.366 4.350 0.014 -0.208 0.299 89 T C -2.297 172.304 174.700 -0.164 0.000 1.052 89 T CA -0.776 61.234 62.100 -0.149 0.000 0.996 89 T CB 3.399 72.279 68.868 0.020 0.000 1.070 89 T HN 0.189 8.110 8.240 -0.532 0.000 0.465 90 I N 1.923 122.505 120.570 0.020 0.000 3.093 90 I HA 0.298 4.818 4.170 0.354 -0.138 0.308 90 I C -3.430 172.821 176.117 0.223 0.000 1.303 90 I CA -1.206 60.231 61.300 0.228 0.000 0.975 90 I CB 4.423 42.565 38.000 0.237 0.000 1.286 90 I HN 0.795 9.005 8.210 -0.001 0.000 0.459 91 W N 1.975 123.391 121.300 0.195 0.000 2.781 91 W HA 0.746 5.883 4.660 0.282 -0.308 0.333 91 W C -1.707 175.144 176.519 0.553 0.000 1.047 91 W CA -2.006 55.526 57.345 0.312 0.000 1.236 91 W CB 3.148 32.741 29.460 0.222 0.000 1.394 91 W HN -0.202 8.276 8.180 0.651 0.092 0.466 92 A N 1.951 125.185 122.820 0.689 0.000 2.340 92 A HA 0.869 5.791 4.320 0.808 -0.117 0.331 92 A C -2.047 175.779 177.584 0.404 0.000 1.140 92 A CA -1.965 50.475 52.037 0.672 0.000 0.801 92 A CB 3.732 23.112 19.000 0.633 0.000 1.234 92 A HN 0.265 8.715 8.150 0.499 0.000 0.469 93 R N 1.174 121.723 120.500 0.081 0.000 2.572 93 R HA 0.522 4.981 4.340 -0.224 -0.253 0.273 93 R C -2.635 173.515 176.300 -0.250 0.000 1.168 93 R CA 0.259 56.091 56.100 -0.447 0.000 1.021 93 R CB 3.788 33.041 30.300 -1.745 0.000 1.249 93 R HN 0.589 9.020 8.270 0.268 0.000 0.423 94 A N 5.849 128.617 122.820 -0.086 0.000 2.320 94 A HA 0.753 5.376 4.320 0.333 -0.103 0.334 94 A C -0.436 177.113 177.584 -0.059 0.000 1.147 94 A CA -2.407 49.683 52.037 0.087 0.000 0.820 94 A CB 3.215 22.300 19.000 0.142 0.000 1.218 94 A HN 0.182 8.282 8.150 -0.084 0.000 0.482 95 E N 0.753 120.975 120.200 0.037 0.000 2.130 95 E HA -0.340 3.873 4.350 -0.227 0.000 0.196 95 E C 0.043 176.618 176.600 -0.041 0.000 0.998 95 E CA 3.470 59.833 56.400 -0.062 0.000 0.806 95 E CB 0.433 30.178 29.700 0.076 0.000 0.738 95 E HN 0.006 8.549 8.360 0.306 0.000 0.459 96 Q N -3.228 116.577 119.800 0.008 0.000 2.365 96 Q HA 0.099 4.431 4.340 -0.013 0.000 0.269 96 Q C -1.152 174.857 176.000 0.015 0.000 1.061 96 Q CA -1.013 54.794 55.803 0.005 0.000 0.816 96 Q CB 2.790 31.540 28.738 0.021 0.000 1.325 96 Q HN -0.267 8.018 8.270 0.048 0.013 0.446 97 D N 1.715 122.120 120.400 0.007 0.000 2.361 97 D HA -0.205 4.568 4.640 0.023 -0.119 0.239 97 D C 1.030 177.352 176.300 0.037 0.000 1.200 97 D CA -0.133 53.879 54.000 0.020 0.000 0.915 97 D CB 0.300 41.108 40.800 0.013 0.000 1.170 97 D HN 0.030 8.399 8.370 -0.001 0.000 0.444 98 G N -2.568 106.261 108.800 0.049 0.000 2.255 98 G HA2 -0.443 3.547 3.960 0.050 0.000 0.239 98 G HA3 -0.443 3.542 3.960 0.043 0.000 0.239 98 G C -1.688 173.255 174.900 0.072 0.000 1.083 98 G CA 0.004 45.136 45.100 0.052 0.000 0.826 98 G HN -0.040 8.282 8.290 0.053 0.000 0.493 99 A N -1.951 120.927 122.820 0.097 0.000 2.365 99 A HA 0.754 5.430 4.320 0.123 -0.282 0.318 99 A C -1.962 175.711 177.584 0.149 0.000 1.091 99 A CA -2.028 50.089 52.037 0.133 0.000 0.763 99 A CB 3.321 22.419 19.000 0.165 0.000 1.248 99 A HN -0.758 7.451 8.150 0.098 0.000 0.442 100 V N 1.772 121.776 119.914 0.150 0.000 2.667 100 V HA 0.869 5.304 4.120 0.115 -0.246 0.308 100 V C -0.710 175.452 176.094 0.114 0.000 1.048 100 V CA -0.982 61.384 62.300 0.110 0.000 0.928 100 V CB 2.965 34.802 31.823 0.023 0.000 1.004 100 V HN -0.497 7.769 8.190 0.163 0.022 0.444 101 V N 2.488 122.424 119.914 0.037 0.000 3.188 101 V HA 0.308 4.169 4.120 -0.432 0.000 0.305 101 V C -2.097 173.723 176.094 -0.457 0.000 1.232 101 V CA -1.985 60.124 62.300 -0.317 0.000 1.043 101 V CB 4.911 36.597 31.823 -0.229 0.000 1.068 101 V HN -0.251 7.997 8.190 0.096 0.000 0.439 102 S N 1.152 116.359 115.700 -0.821 0.000 2.532 102 S HA 0.300 4.723 4.470 -0.078 0.000 0.299 102 S C -1.406 172.860 174.600 -0.556 0.000 1.105 102 S CA -0.432 57.543 58.200 -0.374 0.000 1.018 102 S CB 2.359 65.508 63.200 -0.084 0.000 1.021 102 S HN -0.133 7.498 8.310 -1.131 0.000 0.483 103 F N 4.661 124.730 119.950 0.200 0.000 2.513 103 F HA 0.300 4.997 4.527 0.285 0.000 0.358 103 F C -1.363 174.502 175.800 0.108 0.000 1.118 103 F CA -1.045 57.106 58.000 0.252 0.000 1.037 103 F CB 0.624 39.861 39.000 0.396 0.000 1.276 103 F HN 0.269 8.897 8.300 0.545 0.000 0.446 104 T N -1.321 113.358 114.554 0.208 0.000 2.926 104 T HA 0.375 4.674 4.350 -0.085 0.000 0.289 104 T C -1.243 173.467 174.700 0.017 0.000 1.054 104 T CA -2.333 59.782 62.100 0.025 0.000 1.015 104 T CB 2.980 71.862 68.868 0.022 0.000 1.167 104 T HN -0.042 8.313 8.240 0.192 0.000 0.526 105 V N -4.829 115.050 119.914 -0.060 0.000 2.914 105 V HA 0.291 4.492 4.120 0.135 0.000 0.314 105 V C -1.360 174.698 176.094 -0.059 0.000 1.084 105 V CA -2.805 59.534 62.300 0.064 0.000 0.963 105 V CB 2.368 34.322 31.823 0.219 0.000 1.025 105 V HN -0.273 7.813 8.190 -0.173 0.000 0.432 106 G N -0.055 108.747 108.800 0.003 0.000 2.473 106 G HA2 0.171 3.955 3.960 -0.583 0.000 0.298 106 G HA3 0.171 4.025 3.960 -0.177 0.000 0.298 106 G C -2.816 172.089 174.900 0.009 0.000 1.575 106 G CA 0.397 45.387 45.100 -0.183 0.000 0.846 106 G HN -0.271 8.098 8.290 0.132 0.000 0.585 107 N N 1.307 120.004 118.700 -0.005 0.000 2.495 107 N HA 0.244 5.034 4.740 0.082 0.000 0.294 107 N C 1.550 177.045 175.510 -0.026 0.000 1.276 107 N CA -1.450 51.633 53.050 0.054 0.000 0.973 107 N CB 1.785 40.341 38.487 0.115 0.000 1.143 107 N HN -0.087 8.190 8.380 -0.172 0.000 0.589 108 Q N -1.628 118.126 119.800 -0.077 0.000 2.226 108 Q HA -0.132 4.171 4.340 -0.061 0.000 0.204 108 Q C 1.048 176.786 176.000 -0.437 0.000 0.975 108 Q CA 2.900 58.614 55.803 -0.149 0.000 0.866 108 Q CB -0.386 28.260 28.738 -0.154 0.000 0.915 108 Q HN 0.581 8.816 8.270 -0.058 0.000 0.440 109 S N -2.379 113.068 115.700 -0.422 0.000 2.660 109 S HA -0.163 3.706 4.470 -1.001 0.000 0.223 109 S C -0.676 173.530 174.600 -0.657 0.000 0.963 109 S CA 0.380 58.172 58.200 -0.680 0.000 0.932 109 S CB 0.271 63.276 63.200 -0.327 0.000 0.775 109 S HN -0.655 7.810 8.310 -0.236 -0.296 0.531 110 F N -5.048 114.825 119.950 -0.127 0.000 2.748 110 F HA -0.422 4.008 4.527 -0.162 0.000 0.370 110 F C -1.108 174.569 175.800 -0.206 0.000 0.620 110 F CA 0.183 58.089 58.000 -0.156 0.000 1.233 110 F CB -3.060 35.861 39.000 -0.132 0.000 1.708 110 F HN -0.303 7.728 8.300 -0.102 0.208 0.298 111 Q N -0.829 118.903 119.800 -0.115 0.000 2.301 111 Q HA -0.162 4.065 4.340 -0.188 0.000 0.262 111 Q C -0.371 175.252 176.000 -0.628 0.000 1.168 111 Q CA 0.002 55.642 55.803 -0.273 0.000 0.908 111 Q CB -1.054 27.553 28.738 -0.219 0.000 1.348 111 Q HN -0.200 7.896 8.270 -0.137 0.091 0.441 112 E N 5.745 125.634 120.200 -0.517 0.000 2.301 112 E HA 0.051 4.046 4.350 -0.723 -0.078 0.275 112 E C -1.477 174.647 176.600 -0.792 0.000 1.030 112 E CA -1.012 55.004 56.400 -0.639 0.000 0.852 112 E CB 1.466 30.964 29.700 -0.336 0.000 1.060 112 E HN -0.034 8.136 8.360 -0.317 0.000 0.401 113 Y N 3.335 123.434 120.300 -0.336 0.000 2.453 113 Y HA 0.047 4.385 4.550 -0.353 0.000 0.273 113 Y C 0.708 175.512 175.900 -1.826 0.000 1.130 113 Y CA 0.678 58.364 58.100 -0.690 0.000 1.271 113 Y CB 0.517 38.759 38.460 -0.363 0.000 1.253 113 Y HN -0.365 7.554 8.280 -0.602 0.000 0.512 114 G N -2.862 105.102 108.800 -1.393 0.000 2.504 114 G HA2 0.131 2.770 3.960 -2.201 0.000 0.288 114 G HA3 0.131 2.861 3.960 -2.051 0.000 0.288 114 G C -2.063 172.281 174.900 -0.928 0.000 1.182 114 G CA -1.196 42.868 45.100 -1.727 0.000 0.894 114 G HN -0.448 7.497 8.290 -0.575 0.000 0.521 115 R N -0.583 119.465 120.500 -0.754 0.000 2.542 115 R HA 0.114 4.350 4.340 -0.235 -0.037 0.284 115 R C -1.687 174.509 176.300 -0.173 0.000 1.167 115 R CA -0.419 55.500 56.100 -0.300 0.000 1.000 115 R CB 1.570 31.783 30.300 -0.145 0.000 1.229 115 R HN 0.040 7.773 8.270 -0.895 0.000 0.416 116 L N 0.351 121.559 121.223 -0.026 0.000 2.492 116 L HA 0.522 4.777 4.340 -0.141 0.000 0.259 116 L C -1.621 175.311 176.870 0.104 0.000 1.229 116 L CA -0.014 54.797 54.840 -0.048 0.000 0.903 116 L CB 1.221 43.221 42.059 -0.098 0.000 1.114 116 L HN 0.198 8.455 8.230 0.045 0.000 0.494 117 H N -0.793 118.231 119.070 -0.077 0.000 2.855 117 H HA 0.308 4.881 4.556 0.028 0.000 0.363 117 H C -0.309 174.926 175.328 -0.155 0.000 1.185 117 H CA -2.137 53.855 56.048 -0.094 0.000 1.174 117 H CB 2.499 32.127 29.762 -0.224 0.000 1.857 117 H HN -0.568 7.460 8.280 -0.421 0.000 0.565 118 E N -1.402 118.693 120.200 -0.174 0.000 2.267 118 E HA -0.385 3.813 4.350 -0.252 0.000 0.237 118 E C -2.223 174.275 176.600 -0.169 0.000 1.170 118 E CA 0.981 57.237 56.400 -0.240 0.000 0.704 118 E CB -1.308 28.197 29.700 -0.326 0.000 1.234 118 E HN 0.257 8.557 8.360 -0.101 0.000 0.397 119 Q N -2.011 117.739 119.800 -0.083 0.000 2.359 119 Q HA 0.341 4.650 4.340 -0.052 0.000 0.274 119 Q C -0.921 175.107 176.000 0.046 0.000 1.074 119 Q CA -1.415 54.365 55.803 -0.038 0.000 0.810 119 Q CB 3.685 32.354 28.738 -0.114 0.000 1.342 119 Q HN -0.653 7.591 8.270 -0.044 0.000 0.427 120 Q N 0.985 120.822 119.800 0.061 0.000 2.368 120 Q HA 0.204 4.728 4.340 0.084 -0.134 0.237 120 Q C -0.727 175.359 176.000 0.143 0.000 0.987 120 Q CA 0.105 55.961 55.803 0.089 0.000 0.896 120 Q CB 1.144 29.922 28.738 0.067 0.000 1.241 120 Q HN 0.208 8.507 8.270 0.048 0.000 0.485 121 I N 0.589 121.247 120.570 0.147 0.000 2.582 121 I HA 0.276 4.560 4.170 0.191 0.000 0.292 121 I C -0.203 175.978 176.117 0.106 0.000 1.066 121 I CA -2.522 58.879 61.300 0.169 0.000 1.053 121 I CB 2.525 40.663 38.000 0.230 0.000 1.241 121 I HN 0.450 8.735 8.210 0.126 0.000 0.421 122 T N 1.943 116.546 114.554 0.081 0.000 2.771 122 T HA 0.175 4.545 4.350 0.032 0.000 0.290 122 T C 0.867 175.555 174.700 -0.020 0.000 1.005 122 T CA -1.222 60.896 62.100 0.031 0.000 0.944 122 T CB 0.736 69.619 68.868 0.025 0.000 1.147 122 T HN 0.272 8.573 8.240 0.102 0.000 0.534 123 T N -6.364 108.158 114.554 -0.053 0.000 3.160 123 T HA 0.006 4.538 4.350 -0.130 -0.260 0.257 123 T C 0.104 174.662 174.700 -0.237 0.000 1.147 123 T CA 0.956 62.980 62.100 -0.127 0.000 1.064 123 T CB 0.406 69.216 68.868 -0.097 0.000 0.949 123 T HN 0.083 8.304 8.240 -0.032 0.000 0.526 124 E N -0.257 119.831 120.200 -0.187 0.000 2.568 124 E HA 0.125 4.237 4.350 -0.397 0.000 0.242 124 E C -1.532 174.906 176.600 -0.271 0.000 0.945 124 E CA -2.247 54.007 56.400 -0.243 0.000 0.918 124 E CB 2.368 32.054 29.700 -0.023 0.000 1.386 124 E HN -0.722 7.486 8.360 -0.096 0.095 0.426 125 W N -1.941 119.471 121.300 0.187 0.000 2.338 125 W HA 0.260 5.254 4.660 0.297 -0.156 0.307 125 W C 0.499 177.181 176.519 0.273 0.000 1.167 125 W CA -0.808 56.727 57.345 0.316 0.000 1.208 125 W CB 0.892 30.627 29.460 0.457 0.000 1.228 125 W HN 0.094 8.413 8.180 0.231 0.000 0.499 126 Q N 4.665 124.685 119.800 0.367 0.000 2.325 126 Q HA 0.427 4.747 4.340 -0.033 0.000 0.262 126 Q C -1.752 174.048 176.000 -0.333 0.000 0.968 126 Q CA -3.058 52.765 55.803 0.035 0.000 0.877 126 Q CB 2.771 31.580 28.738 0.119 0.000 1.253 126 Q HN 0.379 8.987 8.270 0.441 -0.073 0.448 127 P HA 0.319 3.473 4.420 -2.346 -0.142 0.277 127 P C -1.611 175.213 177.300 -0.792 0.000 1.354 127 P CA -0.373 61.803 63.100 -1.539 0.000 0.891 127 P CB -0.351 30.320 31.700 -1.714 0.000 1.058 128 F N 7.279 126.944 119.950 -0.475 0.000 2.458 128 F HA 0.243 4.684 4.527 -0.142 0.000 0.336 128 F C -1.357 174.433 175.800 -0.017 0.000 1.114 128 F CA -0.511 57.381 58.000 -0.180 0.000 0.987 128 F CB 3.741 42.646 39.000 -0.158 0.000 1.130 128 F HN 0.652 8.735 8.300 -0.362 0.000 0.458 129 T N 3.147 117.894 114.554 0.322 0.000 2.731 129 T HA 0.859 5.644 4.350 0.428 -0.178 0.300 129 T C -2.006 172.957 174.700 0.440 0.000 1.283 129 T CA -2.037 60.249 62.100 0.310 0.000 1.005 129 T CB 1.967 70.888 68.868 0.088 0.000 1.420 129 T HN -0.047 8.375 8.240 0.303 0.000 0.503 130 F N -1.798 118.346 119.950 0.322 0.000 3.332 130 F HA 0.425 5.077 4.527 0.208 0.000 0.327 130 F C -2.915 173.060 175.800 0.291 0.000 1.128 130 F CA -0.910 57.255 58.000 0.275 0.000 0.854 130 F CB 1.364 40.541 39.000 0.295 0.000 1.500 130 F HN 0.235 8.444 8.300 -0.153 0.000 0.485 131 E N -1.701 118.887 120.200 0.645 0.000 2.312 131 E HA 0.530 5.023 4.350 0.239 0.000 0.267 131 E C -1.670 175.298 176.600 0.614 0.000 0.894 131 E CA -1.071 55.574 56.400 0.409 0.000 0.773 131 E CB 3.267 33.076 29.700 0.181 0.000 1.241 131 E HN -0.143 8.677 8.360 0.766 0.000 0.432 132 F N -0.321 119.835 119.950 0.343 0.000 2.773 132 F HA 0.220 4.898 4.527 0.251 0.000 0.314 132 F C -2.170 173.736 175.800 0.177 0.000 1.160 132 F CA 0.372 58.554 58.000 0.303 0.000 0.920 132 F CB 4.790 44.063 39.000 0.455 0.000 1.323 132 F HN 0.077 8.623 8.300 0.409 0.000 0.457 133 T N 1.432 116.180 114.554 0.324 0.000 2.909 133 T HA 0.231 4.672 4.350 0.152 0.000 0.299 133 T C -1.273 173.447 174.700 0.033 0.000 1.073 133 T CA -1.108 61.082 62.100 0.150 0.000 0.999 133 T CB 2.155 71.088 68.868 0.107 0.000 1.098 133 T HN 0.029 8.530 8.240 0.435 0.000 0.477 134 V N 6.437 126.283 119.914 -0.114 0.000 2.699 134 V HA -0.242 3.560 4.120 -0.531 0.000 0.296 134 V C 0.145 176.251 176.094 0.019 0.000 1.030 134 V CA 0.915 63.090 62.300 -0.208 0.000 1.219 134 V CB -0.470 31.271 31.823 -0.137 0.000 0.848 134 V HN 0.374 8.513 8.190 -0.085 0.000 0.468 135 S N 6.327 122.143 115.700 0.193 0.000 2.348 135 S HA -0.254 4.362 4.470 0.245 0.000 0.221 135 S C 0.068 174.772 174.600 0.173 0.000 1.033 135 S CA 2.838 61.214 58.200 0.292 0.000 1.010 135 S CB 0.557 64.021 63.200 0.440 0.000 0.891 135 S HN 0.225 8.642 8.310 0.179 0.000 0.442 136 D N -1.614 118.889 120.400 0.172 0.000 2.685 136 D HA 0.108 4.793 4.640 0.074 0.000 0.254 136 D C -1.261 175.072 176.300 0.055 0.000 1.414 136 D CA 1.316 55.370 54.000 0.091 0.000 1.145 136 D CB 0.707 41.552 40.800 0.074 0.000 0.941 136 D HN -0.318 8.210 8.370 0.265 0.000 0.250 137 Q N -1.882 117.944 119.800 0.043 0.000 2.855 137 Q HA 0.190 4.531 4.340 0.002 0.000 0.297 137 Q C -1.722 174.279 176.000 0.002 0.000 0.740 137 Q CA -0.639 55.171 55.803 0.012 0.000 1.027 137 Q CB 1.173 29.915 28.738 0.007 0.000 1.482 137 Q HN 0.134 8.437 8.270 0.056 0.000 0.373 138 E N 0.050 120.253 120.200 0.006 0.000 2.089 138 E HA 0.136 4.486 4.350 -0.000 0.000 0.284 138 E C 0.086 176.655 176.600 -0.052 0.000 1.023 138 E CA -0.506 55.895 56.400 0.002 0.000 0.819 138 E CB -0.485 29.262 29.700 0.079 0.000 1.076 138 E HN -0.299 8.070 8.360 0.016 0.000 0.396 139 T N -1.377 113.151 114.554 -0.043 0.000 3.118 139 T HA -0.051 4.242 4.350 -0.095 0.000 0.260 139 T C -0.669 173.997 174.700 -0.056 0.000 1.139 139 T CA 0.851 62.915 62.100 -0.060 0.000 1.085 139 T CB 0.594 69.445 68.868 -0.029 0.000 0.934 139 T HN 0.230 8.455 8.240 -0.026 0.000 0.518 140 V N 0.713 120.610 119.914 -0.029 0.000 2.686 140 V HA 0.769 5.165 4.120 -0.005 -0.279 0.306 140 V C -1.793 174.318 176.094 0.028 0.000 1.065 140 V CA -1.406 60.895 62.300 0.002 0.000 0.894 140 V CB 3.561 35.399 31.823 0.024 0.000 1.004 140 V HN -0.568 7.546 8.190 -0.021 0.064 0.424 141 I N 0.096 120.700 120.570 0.058 0.000 3.279 141 I HA 0.382 4.618 4.170 0.110 0.000 0.315 141 I C -2.727 173.474 176.117 0.139 0.000 1.187 141 I CA -1.567 59.804 61.300 0.119 0.000 0.953 141 I CB 3.533 41.646 38.000 0.189 0.000 1.279 141 I HN -0.305 7.938 8.210 0.055 0.000 0.465 142 R N -2.726 117.857 120.500 0.138 0.000 2.548 142 R HA 0.548 5.102 4.340 0.191 -0.100 0.280 142 R C -2.079 174.292 176.300 0.117 0.000 1.061 142 R CA -1.469 54.713 56.100 0.137 0.000 0.915 142 R CB 3.440 33.772 30.300 0.054 0.000 1.210 142 R HN 0.311 8.666 8.270 0.142 0.000 0.442 143 A N 3.710 126.621 122.820 0.152 0.000 2.316 143 A HA 0.594 5.063 4.320 0.135 -0.068 0.311 143 A C -2.014 175.574 177.584 0.007 0.000 1.339 143 A CA -3.489 48.646 52.037 0.164 0.000 0.960 143 A CB 0.314 19.570 19.000 0.428 0.000 1.152 143 A HN 0.119 8.372 8.150 0.172 0.000 0.547 144 P HA 0.098 4.372 4.420 -0.243 0.000 0.280 144 P C -1.728 175.384 177.300 -0.314 0.000 1.300 144 P CA -0.894 62.066 63.100 -0.234 0.000 0.785 144 P CB -0.608 30.927 31.700 -0.277 0.000 0.874 145 I N 4.257 124.670 120.570 -0.263 0.000 2.342 145 I HA 0.198 4.469 4.170 -0.124 -0.175 0.291 145 I C 0.092 176.074 176.117 -0.226 0.000 1.010 145 I CA -2.975 58.233 61.300 -0.154 0.000 1.308 145 I CB -0.442 37.649 38.000 0.152 0.000 1.400 145 I HN -0.068 7.856 8.210 -0.302 0.105 0.488 146 H N 6.606 125.530 119.070 -0.243 0.000 2.505 146 H HA 0.182 4.779 4.556 0.068 0.000 0.355 146 H C -0.711 174.363 175.328 -0.423 0.000 1.179 146 H CA 0.147 56.133 56.048 -0.103 0.000 1.343 146 H CB 1.654 31.450 29.762 0.057 0.000 1.501 146 H HN 0.189 8.374 8.280 0.027 0.111 0.569 147 F N -2.015 118.007 119.950 0.119 0.000 2.719 147 F HA 0.102 4.688 4.527 0.099 0.000 0.309 147 F C -1.267 174.300 175.800 -0.389 0.000 1.138 147 F CA 0.177 58.164 58.000 -0.021 0.000 0.943 147 F CB 4.702 43.764 39.000 0.103 0.000 1.304 147 F HN 0.326 8.729 8.300 0.171 0.000 0.445 148 G N 0.365 109.025 108.800 -0.233 0.000 2.618 148 G HA2 -0.328 3.550 3.960 -0.137 0.000 0.180 148 G HA3 -0.328 3.510 3.960 -0.343 -0.084 0.180 148 G C -2.063 172.455 174.900 -0.637 0.000 1.092 148 G CA -0.033 44.853 45.100 -0.357 0.000 0.856 148 G HN 0.484 8.793 8.290 0.032 0.000 0.496 149 Y N -3.177 117.151 120.300 0.046 0.000 2.570 149 Y HA 0.267 4.798 4.550 -0.032 0.000 0.345 149 Y C 0.042 175.945 175.900 0.006 0.000 1.014 149 Y CA -2.375 55.723 58.100 -0.002 0.000 1.063 149 Y CB 2.011 40.462 38.460 -0.015 0.000 1.272 149 Y HN -0.584 7.688 8.280 -0.013 0.000 0.477 150 A N 2.793 125.711 122.820 0.162 0.000 2.019 150 A HA -0.266 4.090 4.320 0.060 0.000 0.219 150 A C 1.342 178.979 177.584 0.089 0.000 1.164 150 A CA 3.149 55.237 52.037 0.084 0.000 0.644 150 A CB -0.891 18.139 19.000 0.051 0.000 0.805 150 A HN 0.544 8.803 8.150 0.182 0.000 0.449 151 A N -4.296 118.590 122.820 0.110 0.000 2.168 151 A HA -0.173 4.182 4.320 0.059 0.000 0.215 151 A C -0.012 177.641 177.584 0.114 0.000 1.152 151 A CA 2.060 54.147 52.037 0.083 0.000 0.716 151 A CB -0.467 18.563 19.000 0.049 0.000 0.794 151 A HN 0.324 8.535 8.150 0.140 0.023 0.465 152 N N -4.611 114.183 118.700 0.157 0.000 2.177 152 N HA 0.252 5.086 4.740 0.156 0.000 0.218 152 N C -1.290 174.292 175.510 0.121 0.000 1.182 152 N CA -1.143 52.009 53.050 0.170 0.000 0.882 152 N CB 1.699 40.341 38.487 0.259 0.000 1.052 152 N HN -0.378 7.905 8.380 0.179 0.205 0.519 153 V N 0.108 120.075 119.914 0.087 0.000 3.083 153 V HA -0.171 3.972 4.120 0.039 0.000 0.306 153 V C 0.466 176.583 176.094 0.039 0.000 1.077 153 V CA 1.032 63.361 62.300 0.049 0.000 1.073 153 V CB 0.846 32.690 31.823 0.035 0.000 1.081 153 V HN -0.547 7.493 8.190 0.092 0.204 0.474 154 G N 3.125 111.937 108.800 0.020 0.000 2.283 154 G HA2 -0.356 3.608 3.960 0.007 0.000 0.280 154 G HA3 -0.356 3.614 3.960 0.017 0.000 0.280 154 G C -1.014 173.903 174.900 0.028 0.000 1.029 154 G CA 0.852 45.962 45.100 0.017 0.000 0.840 154 G HN 0.310 8.606 8.290 0.009 0.000 0.505 155 N N -2.162 116.559 118.700 0.035 0.000 2.555 155 N HA 0.241 5.012 4.740 0.051 0.000 0.265 155 N C -2.073 173.472 175.510 0.058 0.000 1.135 155 N CA -0.609 52.474 53.050 0.055 0.000 0.925 155 N CB 3.754 42.286 38.487 0.075 0.000 1.662 155 N HN -0.560 7.820 8.380 0.027 0.016 0.489 156 T N 3.654 118.260 114.554 0.087 0.000 2.780 156 T HA 0.316 4.775 4.350 -0.049 -0.139 0.294 156 T C -0.417 174.368 174.700 0.141 0.000 0.949 156 T CA 0.665 62.798 62.100 0.055 0.000 1.074 156 T CB 0.400 69.342 68.868 0.123 0.000 0.910 156 T HN 0.298 8.604 8.240 0.110 0.000 0.501 157 I N 6.776 127.361 120.570 0.024 0.000 2.312 157 I HA 0.028 4.374 4.170 0.295 0.000 0.290 157 I C -1.548 174.600 176.117 0.051 0.000 1.008 157 I CA -0.193 61.211 61.300 0.174 0.000 1.226 157 I CB 0.168 38.333 38.000 0.274 0.000 1.371 157 I HN 0.534 8.694 8.210 -0.083 0.000 0.468 158 Y N 7.482 127.812 120.300 0.051 0.000 2.328 158 Y HA 0.413 5.230 4.550 0.041 -0.242 0.337 158 Y C -0.513 175.586 175.900 0.331 0.000 1.008 158 Y CA -1.899 56.264 58.100 0.106 0.000 1.129 158 Y CB 1.105 39.610 38.460 0.075 0.000 1.185 158 Y HN 0.601 9.111 8.280 0.567 0.110 0.476 159 I N 1.211 122.003 120.570 0.370 0.000 2.569 159 I HA 0.484 5.085 4.170 0.719 0.000 0.296 159 I C -1.525 174.785 176.117 0.321 0.000 1.028 159 I CA -1.235 60.339 61.300 0.455 0.000 1.082 159 I CB 2.985 41.164 38.000 0.299 0.000 1.264 159 I HN -0.010 8.249 8.210 0.081 0.000 0.429 160 D N 3.217 123.838 120.400 0.368 0.000 2.747 160 D HA 0.239 4.925 4.640 0.078 0.000 0.218 160 D C -0.725 175.655 176.300 0.133 0.000 1.230 160 D CA -0.112 53.964 54.000 0.127 0.000 0.774 160 D CB 2.994 43.740 40.800 -0.090 0.000 1.667 160 D HN 0.325 9.026 8.370 0.552 0.000 0.499 161 G N 1.726 110.567 108.800 0.069 0.000 2.260 161 G HA2 -0.312 3.801 3.960 -0.025 0.000 0.179 161 G HA3 -0.312 3.986 3.960 0.447 -0.070 0.179 161 G C -1.183 173.825 174.900 0.180 0.000 1.002 161 G CA 0.004 45.200 45.100 0.161 0.000 0.677 161 G HN -0.096 8.181 8.290 -0.022 0.000 0.486 162 L N 3.923 125.275 121.223 0.216 0.000 2.678 162 L HA -0.171 4.275 4.340 -0.022 -0.119 0.276 162 L C -2.147 174.746 176.870 0.039 0.000 1.142 162 L CA -0.294 54.653 54.840 0.179 0.000 0.961 162 L CB -1.695 40.729 42.059 0.608 0.000 1.291 162 L HN -0.707 7.669 8.230 0.243 0.000 0.476 163 A N 7.690 130.440 122.820 -0.116 0.000 2.435 163 A HA 0.552 4.872 4.320 -0.001 0.000 0.304 163 A C -2.523 175.010 177.584 -0.084 0.000 1.064 163 A CA -1.289 50.714 52.037 -0.057 0.000 0.727 163 A CB 3.846 22.827 19.000 -0.032 0.000 1.284 163 A HN 0.668 8.660 8.150 -0.264 0.000 0.415 164 I N 2.316 122.906 120.570 0.034 0.000 2.448 164 I HA 0.825 5.325 4.170 0.084 -0.280 0.281 164 I C -1.652 174.581 176.117 0.192 0.000 1.027 164 I CA -1.271 60.107 61.300 0.131 0.000 1.111 164 I CB 2.632 40.760 38.000 0.213 0.000 1.236 164 I HN 0.398 8.642 8.210 0.056 0.000 0.452 165 A N 5.833 128.712 122.820 0.098 0.000 2.604 165 A HA 0.443 4.704 4.320 -0.098 0.000 0.295 165 A C -1.872 175.583 177.584 -0.215 0.000 1.067 165 A CA -0.654 51.343 52.037 -0.067 0.000 0.683 165 A CB 3.316 22.282 19.000 -0.057 0.000 1.281 165 A HN 0.058 8.242 8.150 0.057 0.000 0.407 166 S N -0.376 115.041 115.700 -0.471 0.000 2.681 166 S HA 0.298 4.635 4.470 -0.222 0.000 0.270 166 S C -0.394 174.097 174.600 -0.183 0.000 1.209 166 S CA -0.423 57.573 58.200 -0.340 0.000 0.988 166 S CB 1.426 64.343 63.200 -0.473 0.000 1.006 166 S HN 0.098 8.007 8.310 -0.668 0.000 0.558 167 Q N -0.670 119.060 119.800 -0.117 0.000 2.241 167 Q HA 0.610 4.906 4.340 -0.072 0.000 0.262 167 Q C -2.301 173.659 176.000 -0.067 0.000 1.014 167 Q CA -2.339 53.420 55.803 -0.073 0.000 0.885 167 Q CB -0.248 28.465 28.738 -0.041 0.000 1.311 167 Q HN 0.351 8.557 8.270 -0.105 0.000 0.461 168 P HA 0.000 4.392 4.420 -0.046 0.000 0.216 168 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 168 P CB 0.000 31.680 31.700 -0.033 0.000 0.726