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 2jxu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSFFDKVKGA LTSGREELTR QVGRYKNKKF MQGTVAVCAR IAVASDGVSS DATA SEQUENCE EEKQKMIGFL RSSEELKVFD TAEVIEFFNK LVTSFDFDLE IGKGETMKYI DATA SEQUENCE LALKDQPEAA QLALRVGIAV AKSDGNFDDD EKSAVREIAR SLGFDPAEFG DATA SEQUENCE LLE 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 S N -0.350 115.400 115.700 0.082 0.000 2.856 2 S HA 0.193 4.698 4.470 0.059 0.000 0.140 2 S C -2.105 172.671 174.600 0.294 0.000 0.931 2 S CA 0.252 58.521 58.200 0.116 0.000 0.993 2 S CB 0.694 63.947 63.200 0.089 0.000 1.688 2 S HN -0.255 8.118 8.310 0.105 0.000 0.529 3 F N 0.443 120.384 119.950 -0.016 0.000 3.338 3 F HA 0.269 4.859 4.527 0.105 0.000 0.332 3 F C -0.604 175.233 175.800 0.063 0.000 1.290 3 F CA -0.425 57.623 58.000 0.079 0.000 1.000 3 F CB 2.406 41.517 39.000 0.184 0.000 1.576 3 F HN -0.316 8.073 8.300 0.147 0.000 0.514 4 F N -0.203 119.803 119.950 0.094 0.000 2.646 4 F HA -0.154 4.403 4.527 0.050 0.000 0.363 4 F C -1.040 174.836 175.800 0.126 0.000 1.143 4 F CA 0.399 58.452 58.000 0.088 0.000 1.356 4 F CB 0.113 39.186 39.000 0.121 0.000 1.055 4 F HN 0.026 8.679 8.300 0.588 0.000 0.606 5 D N 2.344 122.691 120.400 -0.088 0.000 2.914 5 D HA 0.020 4.381 4.640 -0.465 0.000 0.349 5 D C -1.284 174.971 176.300 -0.075 0.000 1.540 5 D CA -0.070 53.801 54.000 -0.216 0.000 0.778 5 D CB 0.136 40.874 40.800 -0.104 0.000 1.213 5 D HN 0.159 8.598 8.370 0.115 0.000 0.451 6 K N -4.386 116.072 120.400 0.097 0.000 2.852 6 K HA -0.332 4.049 4.320 0.102 0.000 0.248 6 K C -0.858 175.685 176.600 -0.095 0.000 0.967 6 K CA 0.937 57.257 56.287 0.056 0.000 0.724 6 K CB -2.061 30.483 32.500 0.074 0.000 1.223 6 K HN -0.037 8.411 8.250 0.330 0.000 0.480 7 V N -3.812 115.969 119.914 -0.222 0.000 2.219 7 V HA -0.375 3.750 4.120 -0.314 -0.194 0.248 7 V C 1.098 176.981 176.094 -0.351 0.000 1.053 7 V CA 1.876 63.933 62.300 -0.406 0.000 1.009 7 V CB 0.021 31.297 31.823 -0.911 0.000 0.636 7 V HN -0.246 7.759 8.190 -0.197 0.067 0.445 8 K N -7.595 112.578 120.400 -0.377 0.000 3.086 8 K HA -0.354 3.801 4.320 -0.275 0.000 0.288 8 K C -1.608 174.839 176.600 -0.255 0.000 1.127 8 K CA 0.403 56.534 56.287 -0.260 0.000 0.854 8 K CB -1.461 30.962 32.500 -0.128 0.000 1.213 8 K HN 0.115 8.093 8.250 -0.454 0.000 0.456 9 G N -5.079 103.513 108.800 -0.347 0.000 2.604 9 G HA2 -0.216 3.699 3.960 -0.296 0.000 0.225 9 G HA3 -0.216 3.633 3.960 -0.185 0.000 0.225 9 G C -2.104 172.665 174.900 -0.219 0.000 1.059 9 G CA -0.499 44.444 45.100 -0.262 0.000 1.203 9 G HN -0.372 7.520 8.290 -0.485 0.107 0.630 10 A N 1.361 124.020 122.820 -0.267 0.000 1.004 10 A HA -0.105 4.136 4.320 -0.131 0.000 0.202 10 A C -2.616 174.853 177.584 -0.192 0.000 0.826 10 A CA -0.109 51.823 52.037 -0.176 0.000 0.508 10 A CB 0.731 19.654 19.000 -0.128 0.000 0.551 10 A HN -0.298 7.704 8.150 -0.386 -0.083 0.325 11 L N -1.155 119.993 121.223 -0.125 0.000 2.205 11 L HA 0.633 4.914 4.340 -0.098 0.000 0.242 11 L C -0.733 176.116 176.870 -0.035 0.000 1.115 11 L CA -1.505 53.291 54.840 -0.074 0.000 0.987 11 L CB 2.010 44.078 42.059 0.015 0.000 1.568 11 L HN -0.248 7.927 8.230 -0.093 0.000 0.450 12 T N -5.053 109.491 114.554 -0.016 0.000 2.734 12 T HA -0.069 4.263 4.350 -0.031 0.000 0.314 12 T C 1.127 175.813 174.700 -0.023 0.000 1.057 12 T CA -0.366 61.718 62.100 -0.026 0.000 1.047 12 T CB 0.863 69.712 68.868 -0.032 0.000 0.991 12 T HN 0.061 8.303 8.240 0.003 0.000 0.540 13 S N 0.348 116.031 115.700 -0.029 0.000 2.609 13 S HA -0.306 4.154 4.470 -0.016 0.000 0.250 13 S C 1.443 176.021 174.600 -0.036 0.000 0.974 13 S CA 1.214 59.398 58.200 -0.026 0.000 0.962 13 S CB -0.625 62.559 63.200 -0.027 0.000 0.756 13 S HN 0.364 8.655 8.310 -0.031 0.000 0.539 14 G N 0.524 109.299 108.800 -0.042 0.000 2.507 14 G HA2 -0.428 3.458 3.960 -0.123 0.000 0.221 14 G HA3 -0.428 3.496 3.960 -0.059 0.000 0.221 14 G C 0.331 175.212 174.900 -0.031 0.000 1.119 14 G CA 2.100 47.159 45.100 -0.069 0.000 0.751 14 G HN -0.453 7.624 8.290 -0.034 0.192 0.574 15 R N -0.880 119.629 120.500 0.014 0.000 2.075 15 R HA -0.297 4.094 4.340 0.085 0.000 0.230 15 R C 2.702 179.012 176.300 0.017 0.000 1.140 15 R CA 2.780 58.908 56.100 0.047 0.000 0.928 15 R CB -0.878 29.456 30.300 0.056 0.000 0.834 15 R HN -0.781 7.467 8.270 0.014 0.030 0.429 16 E N -0.950 119.254 120.200 0.007 0.000 2.170 16 E HA -0.147 4.214 4.350 0.017 0.000 0.191 16 E C 2.362 178.936 176.600 -0.043 0.000 0.981 16 E CA 2.265 58.667 56.400 0.003 0.000 0.830 16 E CB -0.038 29.678 29.700 0.026 0.000 0.775 16 E HN -0.295 8.069 8.360 0.008 0.000 0.470 17 E N -0.904 119.260 120.200 -0.060 0.000 2.051 17 E HA -0.155 4.146 4.350 -0.081 0.000 0.189 17 E C 2.498 178.993 176.600 -0.175 0.000 0.979 17 E CA 2.384 58.725 56.400 -0.098 0.000 0.803 17 E CB -0.044 29.604 29.700 -0.087 0.000 0.761 17 E HN 0.502 8.731 8.360 -0.047 0.102 0.451 18 L N -2.245 118.862 121.223 -0.193 0.000 2.240 18 L HA -0.046 4.035 4.340 -0.432 0.000 0.211 18 L C 2.123 178.880 176.870 -0.190 0.000 1.106 18 L CA 2.358 57.020 54.840 -0.296 0.000 0.793 18 L CB -0.601 41.242 42.059 -0.360 0.000 0.927 18 L HN -0.291 7.727 8.230 -0.146 0.124 0.446 19 T N 0.145 114.630 114.554 -0.115 0.000 2.781 19 T HA -0.123 4.198 4.350 -0.047 0.000 0.252 19 T C 2.234 176.805 174.700 -0.215 0.000 1.039 19 T CA 3.929 65.970 62.100 -0.098 0.000 1.147 19 T CB -0.112 68.729 68.868 -0.045 0.000 0.865 19 T HN -0.616 7.566 8.240 -0.096 0.000 0.423 20 R N 1.514 121.852 120.500 -0.271 0.000 2.117 20 R HA -0.262 3.710 4.340 -0.851 -0.143 0.243 20 R C 2.631 178.735 176.300 -0.326 0.000 1.143 20 R CA 3.291 59.105 56.100 -0.476 0.000 0.968 20 R CB -0.379 29.725 30.300 -0.328 0.000 0.863 20 R HN -0.565 7.592 8.270 -0.188 0.000 0.444 21 Q N -2.166 117.490 119.800 -0.239 0.000 2.311 21 Q HA -0.121 4.207 4.340 -0.021 0.000 0.203 21 Q C 2.074 178.023 176.000 -0.085 0.000 0.954 21 Q CA 1.852 57.556 55.803 -0.165 0.000 0.885 21 Q CB -0.481 28.036 28.738 -0.369 0.000 0.963 21 Q HN -0.601 7.502 8.270 -0.250 0.016 0.471 22 V N 1.635 121.455 119.914 -0.157 0.000 2.439 22 V HA -0.379 3.804 4.120 0.106 0.000 0.253 22 V C 1.496 177.663 176.094 0.122 0.000 1.074 22 V CA 3.294 65.606 62.300 0.021 0.000 1.076 22 V CB -0.547 31.242 31.823 -0.056 0.000 0.664 22 V HN 0.270 8.143 8.190 -0.216 0.187 0.461 23 G N -1.652 107.164 108.800 0.028 0.000 2.601 23 G HA2 -0.298 3.663 3.960 0.003 0.000 0.214 23 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.214 23 G C 0.004 174.957 174.900 0.088 0.000 1.132 23 G CA 1.541 46.657 45.100 0.028 0.000 0.761 23 G HN -0.575 7.646 8.290 -0.068 0.028 0.550 24 R N -2.896 117.743 120.500 0.231 0.000 2.538 24 R HA 0.201 4.533 4.340 -0.013 0.000 0.372 24 R C -0.995 175.241 176.300 -0.107 0.000 0.950 24 R CA -0.168 55.965 56.100 0.054 0.000 1.168 24 R CB 1.237 31.527 30.300 -0.016 0.000 1.542 24 R HN -0.069 8.230 8.270 0.442 0.236 0.536 25 Y N -2.419 117.866 120.300 -0.025 0.000 2.701 25 Y HA 0.121 4.664 4.550 -0.010 0.000 0.275 25 Y C 0.179 175.996 175.900 -0.138 0.000 1.133 25 Y CA 0.286 58.371 58.100 -0.025 0.000 1.241 25 Y CB 1.538 40.065 38.460 0.112 0.000 1.389 25 Y HN 0.080 8.487 8.280 0.476 0.159 0.486 26 K N -3.881 116.530 120.400 0.017 0.000 3.557 26 K HA -0.494 3.743 4.320 -0.139 0.000 0.292 26 K C -0.768 175.646 176.600 -0.310 0.000 1.167 26 K CA 2.871 59.076 56.287 -0.137 0.000 1.048 26 K CB -1.220 31.217 32.500 -0.104 0.000 1.368 26 K HN 0.233 8.433 8.250 0.103 0.111 0.425 27 N N 0.820 119.275 118.700 -0.408 0.000 2.555 27 N HA 0.029 4.466 4.740 -0.504 0.000 0.244 27 N C -0.774 173.664 175.510 -1.786 0.000 1.114 27 N CA -0.534 52.091 53.050 -0.707 0.000 0.963 27 N CB -0.059 38.181 38.487 -0.413 0.000 1.276 27 N HN -0.003 8.047 8.380 -0.213 0.202 0.510 28 K N 2.199 121.880 120.400 -1.200 0.000 2.167 28 K HA -0.207 3.290 4.320 -1.372 0.000 0.203 28 K C 1.376 177.633 176.600 -0.572 0.000 1.052 28 K CA 2.266 57.900 56.287 -1.089 0.000 0.956 28 K CB 0.083 32.245 32.500 -0.563 0.000 0.735 28 K HN -0.571 7.239 8.250 -0.733 0.000 0.451 29 K N -1.259 118.878 120.400 -0.439 0.000 2.283 29 K HA -0.216 4.096 4.320 -0.097 -0.050 0.202 29 K C 1.656 178.388 176.600 0.220 0.000 1.048 29 K CA 2.004 58.232 56.287 -0.099 0.000 0.948 29 K CB -1.545 30.878 32.500 -0.129 0.000 0.742 29 K HN 0.016 7.929 8.250 -0.529 0.020 0.458 30 F N -1.952 117.949 119.950 -0.081 0.000 1.993 30 F HA -0.345 4.164 4.527 -0.029 0.000 0.297 30 F C 1.464 177.238 175.800 -0.043 0.000 1.177 30 F CA 0.545 58.520 58.000 -0.041 0.000 1.182 30 F CB -1.995 36.997 39.000 -0.013 0.000 0.958 30 F HN -1.041 7.030 8.300 -0.310 0.043 0.496 31 M N 0.748 120.167 119.600 -0.301 0.000 2.216 31 M HA -0.046 4.287 4.480 -0.246 0.000 0.264 31 M C 2.521 178.762 176.300 -0.099 0.000 1.080 31 M CA 1.199 56.241 55.300 -0.429 0.000 1.153 31 M CB -0.183 31.890 32.600 -0.879 0.000 1.356 31 M HN 0.092 7.176 8.290 -2.010 0.000 0.432 32 Q N -1.884 117.962 119.800 0.077 0.000 2.172 32 Q HA -0.248 4.255 4.340 0.271 0.000 0.200 32 Q C 2.521 178.555 176.000 0.057 0.000 0.964 32 Q CA 2.750 58.653 55.803 0.167 0.000 0.855 32 Q CB -0.215 28.552 28.738 0.049 0.000 0.918 32 Q HN -0.299 8.085 8.270 0.190 0.000 0.444 33 G N -0.681 108.153 108.800 0.056 0.000 2.404 33 G HA2 -0.233 3.693 3.960 -0.057 0.000 0.214 33 G HA3 -0.233 3.804 3.960 0.007 -0.073 0.214 33 G C 0.411 175.309 174.900 -0.003 0.000 1.189 33 G CA 2.057 47.154 45.100 -0.005 0.000 0.789 33 G HN -0.440 7.855 8.290 0.215 0.124 0.533 34 T N 1.704 116.269 114.554 0.018 0.000 2.897 34 T HA -0.404 3.960 4.350 0.025 0.000 0.271 34 T C 1.746 176.398 174.700 -0.081 0.000 1.084 34 T CA 3.058 65.159 62.100 0.002 0.000 1.123 34 T CB -0.406 68.475 68.868 0.022 0.000 0.865 34 T HN -0.538 7.739 8.240 0.062 0.000 0.496 35 V N 3.217 123.028 119.914 -0.172 0.000 2.302 35 V HA -0.361 3.485 4.120 -0.458 0.000 0.243 35 V C 1.228 176.963 176.094 -0.598 0.000 1.036 35 V CA 3.049 65.027 62.300 -0.536 0.000 1.020 35 V CB -0.249 31.118 31.823 -0.760 0.000 0.657 35 V HN -0.693 7.350 8.190 -0.095 0.091 0.453 36 A N -0.083 122.580 122.820 -0.262 0.000 1.884 36 A HA -0.414 3.869 4.320 -0.062 0.000 0.219 36 A C 1.866 179.410 177.584 -0.067 0.000 1.197 36 A CA 3.394 55.392 52.037 -0.065 0.000 0.637 36 A CB -0.954 18.101 19.000 0.092 0.000 0.827 36 A HN -0.265 7.829 8.150 -0.093 0.000 0.450 37 V N -4.906 114.974 119.914 -0.056 0.000 2.380 37 V HA -0.509 3.613 4.120 0.004 0.000 0.251 37 V C 1.198 177.217 176.094 -0.126 0.000 1.063 37 V CA 3.717 65.996 62.300 -0.034 0.000 1.055 37 V CB -0.579 31.250 31.823 0.010 0.000 0.657 37 V HN -0.411 7.749 8.190 -0.051 0.000 0.455 38 C N -0.787 118.389 119.300 -0.207 0.000 2.403 38 C HA -0.441 3.559 4.460 -0.766 0.000 0.279 38 C C 1.903 176.831 174.990 -0.104 0.000 1.269 38 C CA 3.950 62.770 59.018 -0.330 0.000 1.774 38 C CB -0.936 26.710 27.740 -0.156 0.000 1.993 38 C HN -0.151 7.841 8.230 -0.196 0.120 0.496 39 A N -0.509 122.338 122.820 0.046 0.000 1.874 39 A HA -0.198 4.339 4.320 0.360 0.000 0.214 39 A C 1.225 179.093 177.584 0.473 0.000 1.189 39 A CA 2.687 54.894 52.037 0.283 0.000 0.615 39 A CB -0.817 18.237 19.000 0.089 0.000 0.830 39 A HN 0.199 8.184 8.150 -0.044 0.138 0.443 40 R N -0.856 119.777 120.500 0.221 0.000 2.140 40 R HA -0.304 4.128 4.340 0.153 0.000 0.250 40 R C 2.062 178.403 176.300 0.068 0.000 1.150 40 R CA 3.161 59.340 56.100 0.133 0.000 0.966 40 R CB -0.134 30.205 30.300 0.065 0.000 0.869 40 R HN -0.230 8.120 8.270 0.133 0.000 0.445 41 I N -7.377 113.215 120.570 0.036 0.000 3.228 41 I HA 0.067 4.248 4.170 0.018 0.000 0.279 41 I C 0.243 176.371 176.117 0.019 0.000 1.221 41 I CA 0.876 62.185 61.300 0.015 0.000 1.458 41 I CB -0.885 37.131 38.000 0.026 0.000 1.105 41 I HN -0.570 7.625 8.210 -0.005 0.013 0.445 42 A N 0.662 123.561 122.820 0.132 0.000 2.251 42 A HA -0.031 4.340 4.320 0.085 0.000 0.209 42 A C 1.467 178.923 177.584 -0.213 0.000 1.187 42 A CA 1.348 53.511 52.037 0.211 0.000 0.823 42 A CB -0.473 18.802 19.000 0.459 0.000 0.846 42 A HN -0.255 7.903 8.150 0.213 0.119 0.486 43 V N -2.800 116.630 119.914 -0.806 0.000 2.409 43 V HA -0.518 0.955 4.120 -4.542 -0.079 0.261 43 V C 0.558 175.987 176.094 -1.107 0.000 1.099 43 V CA 2.994 64.153 62.300 -1.901 0.000 1.100 43 V CB -0.732 30.635 31.823 -0.759 0.000 0.677 43 V HN -0.233 7.732 8.190 -0.267 0.065 0.460 44 A N -3.697 118.828 122.820 -0.492 0.000 4.485 44 A HA -0.410 3.823 4.320 -0.145 0.000 0.263 44 A C -0.181 177.284 177.584 -0.198 0.000 0.792 44 A CA 1.819 53.715 52.037 -0.234 0.000 1.084 44 A CB -1.683 17.237 19.000 -0.133 0.000 1.053 44 A HN 0.428 8.311 8.150 -0.372 0.044 0.750 45 S N 0.105 115.642 115.700 -0.273 0.000 2.278 45 S HA -0.203 4.214 4.470 -0.089 0.000 0.218 45 S C 0.012 174.553 174.600 -0.098 0.000 1.345 45 S CA 0.529 58.643 58.200 -0.144 0.000 1.006 45 S CB 1.175 64.292 63.200 -0.138 0.000 0.811 45 S HN -0.055 7.774 8.310 -0.460 0.205 0.459 46 D N -1.758 118.605 120.400 -0.062 0.000 2.772 46 D HA 0.240 4.851 4.640 -0.049 0.000 0.326 46 D C -0.745 175.535 176.300 -0.033 0.000 1.207 46 D CA -0.463 53.513 54.000 -0.040 0.000 0.777 46 D CB -0.778 40.012 40.800 -0.016 0.000 1.169 46 D HN -0.057 8.286 8.370 -0.045 0.000 0.506 47 G N -0.757 108.010 108.800 -0.055 0.000 4.120 47 G HA2 0.130 4.075 3.960 -0.025 0.000 0.209 47 G HA3 0.130 4.065 3.960 -0.042 0.000 0.209 47 G C -1.034 173.833 174.900 -0.055 0.000 1.430 47 G CA 0.474 45.548 45.100 -0.043 0.000 0.975 47 G HN -0.367 7.873 8.290 -0.082 0.000 0.525 48 V N -1.946 117.915 119.914 -0.088 0.000 3.615 48 V HA -0.529 3.527 4.120 -0.106 0.000 0.516 48 V C -1.928 174.137 176.094 -0.047 0.000 0.682 48 V CA 0.699 62.954 62.300 -0.075 0.000 2.071 48 V CB -0.347 31.449 31.823 -0.046 0.000 2.489 48 V HN -0.420 7.697 8.190 -0.120 0.000 0.512 49 S N 1.909 117.594 115.700 -0.026 0.000 3.848 49 S HA 0.381 4.842 4.470 -0.016 0.000 0.266 49 S C -1.433 173.173 174.600 0.009 0.000 1.050 49 S CA -1.653 56.541 58.200 -0.011 0.000 1.322 49 S CB 2.758 65.952 63.200 -0.010 0.000 1.264 49 S HN -0.089 8.210 8.310 -0.018 0.000 0.751 50 S N -0.935 114.776 115.700 0.017 0.000 7.267 50 S HA -0.162 4.327 4.470 0.033 0.000 0.045 50 S C 0.847 175.462 174.600 0.025 0.000 1.477 50 S CA 1.813 60.028 58.200 0.026 0.000 1.048 50 S CB -0.808 62.407 63.200 0.025 0.000 1.109 50 S HN 0.132 8.451 8.310 0.015 0.000 0.538 51 E N 4.287 124.500 120.200 0.022 0.000 2.152 51 E HA -0.259 4.258 4.350 0.023 -0.153 0.192 51 E C 2.031 178.645 176.600 0.023 0.000 0.983 51 E CA 3.244 59.657 56.400 0.023 0.000 0.818 51 E CB -0.175 29.539 29.700 0.023 0.000 0.758 51 E HN 0.395 8.767 8.360 0.019 0.000 0.467 52 E N -1.350 118.862 120.200 0.019 0.000 2.028 52 E HA -0.271 4.092 4.350 0.022 0.000 0.190 52 E C 1.838 178.449 176.600 0.018 0.000 0.984 52 E CA 2.887 59.296 56.400 0.016 0.000 0.800 52 E CB -0.365 29.335 29.700 0.001 0.000 0.758 52 E HN -0.474 7.882 8.360 0.016 0.013 0.448 53 K N 0.071 120.484 120.400 0.023 0.000 2.032 53 K HA -0.398 3.946 4.320 0.040 0.000 0.209 53 K C 1.907 178.528 176.600 0.036 0.000 1.048 53 K CA 3.262 59.571 56.287 0.037 0.000 0.927 53 K CB -0.436 32.093 32.500 0.049 0.000 0.712 53 K HN -0.730 7.532 8.250 0.020 0.000 0.441 54 Q N -0.745 119.074 119.800 0.030 0.000 2.112 54 Q HA -0.363 3.991 4.340 0.024 0.000 0.206 54 Q C 2.338 178.353 176.000 0.024 0.000 0.987 54 Q CA 3.253 59.071 55.803 0.025 0.000 0.858 54 Q CB -0.553 28.199 28.738 0.023 0.000 0.905 54 Q HN -0.193 8.095 8.270 0.029 0.000 0.420 55 K N -0.484 119.932 120.400 0.027 0.000 2.032 55 K HA -0.349 3.987 4.320 0.026 0.000 0.209 55 K C 2.402 179.031 176.600 0.049 0.000 1.048 55 K CA 2.550 58.856 56.287 0.031 0.000 0.927 55 K CB -0.601 31.917 32.500 0.032 0.000 0.712 55 K HN -0.566 7.620 8.250 0.026 0.080 0.441 56 M N 0.633 120.264 119.600 0.051 0.000 2.106 56 M HA -0.434 4.106 4.480 0.099 0.000 0.259 56 M C 1.775 178.170 176.300 0.159 0.000 1.068 56 M CA 4.111 59.471 55.300 0.101 0.000 1.100 56 M CB -0.150 32.486 32.600 0.060 0.000 1.351 56 M HN -0.509 7.728 8.290 0.035 0.074 0.404 57 I N -3.094 117.510 120.570 0.056 0.000 2.194 57 I HA -0.570 3.564 4.170 -0.060 0.000 0.246 57 I C 1.655 177.733 176.117 -0.066 0.000 1.093 57 I CA 3.792 65.080 61.300 -0.021 0.000 1.355 57 I CB -0.914 37.074 38.000 -0.020 0.000 1.046 57 I HN 0.010 8.154 8.210 0.046 0.093 0.413 58 G N -1.273 107.512 108.800 -0.024 0.000 2.440 58 G HA2 -0.319 3.584 3.960 -0.095 0.000 0.218 58 G HA3 -0.319 3.626 3.960 -0.025 0.000 0.218 58 G C 1.415 176.267 174.900 -0.081 0.000 1.154 58 G CA 2.172 47.239 45.100 -0.056 0.000 0.767 58 G HN -0.336 7.860 8.290 0.008 0.098 0.552 59 F N 2.544 122.410 119.950 -0.140 0.000 2.126 59 F HA -0.264 4.175 4.527 -0.147 0.000 0.299 59 F C 1.282 176.956 175.800 -0.210 0.000 1.096 59 F CA 1.653 59.556 58.000 -0.163 0.000 1.255 59 F CB -0.069 38.836 39.000 -0.158 0.000 0.997 59 F HN -1.003 7.298 8.300 0.170 0.101 0.479 60 L N -0.833 119.844 121.223 -0.910 0.000 1.990 60 L HA -0.418 2.978 4.340 -1.573 0.000 0.213 60 L C 2.650 179.094 176.870 -0.710 0.000 1.072 60 L CA 3.438 57.655 54.840 -1.037 0.000 0.755 60 L CB -1.044 40.654 42.059 -0.602 0.000 0.889 60 L HN -0.057 7.884 8.230 -0.318 0.098 0.432 61 R N -4.024 116.190 120.500 -0.477 0.000 2.154 61 R HA -0.369 3.730 4.340 -0.402 0.000 0.248 61 R C 0.654 176.744 176.300 -0.350 0.000 1.155 61 R CA 3.145 59.022 56.100 -0.371 0.000 0.979 61 R CB -0.271 29.876 30.300 -0.254 0.000 0.869 61 R HN -0.453 7.504 8.270 -0.392 0.078 0.452 62 S N -5.041 110.427 115.700 -0.386 0.000 2.578 62 S HA 0.065 4.392 4.470 -0.238 0.000 0.231 62 S C -0.127 174.235 174.600 -0.397 0.000 0.994 62 S CA -0.911 57.110 58.200 -0.298 0.000 0.956 62 S CB 1.022 64.111 63.200 -0.185 0.000 0.870 62 S HN -0.113 7.777 8.310 -0.443 0.154 0.494 63 S N 2.489 117.721 115.700 -0.780 0.000 2.622 63 S HA -0.258 3.588 4.470 -1.040 0.000 0.251 63 S C 1.327 175.758 174.600 -0.282 0.000 1.402 63 S CA 0.781 58.436 58.200 -0.910 0.000 0.972 63 S CB 1.040 63.540 63.200 -1.167 0.000 0.913 63 S HN -0.279 7.201 8.310 -0.890 0.296 0.573 64 E N 1.576 121.727 120.200 -0.081 0.000 2.333 64 E HA -0.344 4.021 4.350 0.025 0.000 0.198 64 E C 1.612 178.199 176.600 -0.021 0.000 1.007 64 E CA 3.153 59.561 56.400 0.014 0.000 0.845 64 E CB -0.386 29.375 29.700 0.102 0.000 0.766 64 E HN 0.643 8.999 8.360 -0.006 0.000 0.507 65 E N -1.743 118.407 120.200 -0.083 0.000 2.401 65 E HA -0.360 3.971 4.350 -0.032 0.000 0.204 65 E C 1.070 177.627 176.600 -0.072 0.000 1.036 65 E CA 2.659 59.014 56.400 -0.076 0.000 0.856 65 E CB -0.801 28.823 29.700 -0.128 0.000 0.770 65 E HN 0.342 8.565 8.360 -0.144 0.050 0.527 66 L N -4.315 116.866 121.223 -0.070 0.000 2.137 66 L HA -0.387 3.913 4.340 -0.066 0.000 0.213 66 L C 1.473 178.346 176.870 0.004 0.000 1.085 66 L CA 2.954 57.768 54.840 -0.044 0.000 0.760 66 L CB -0.426 41.615 42.059 -0.029 0.000 0.893 66 L HN -0.701 7.375 8.230 -0.086 0.103 0.434 67 K N -4.222 116.203 120.400 0.042 0.000 2.025 67 K HA -0.173 4.232 4.320 0.141 0.000 0.207 67 K C 0.516 177.183 176.600 0.111 0.000 1.049 67 K CA 1.110 57.474 56.287 0.129 0.000 0.933 67 K CB 0.494 33.099 32.500 0.175 0.000 0.714 67 K HN -0.113 8.139 8.250 0.035 0.019 0.438 68 V N -2.563 117.321 119.914 -0.049 0.000 6.684 68 V HA -0.344 3.688 4.120 -0.298 -0.091 0.361 68 V C -0.961 174.599 176.094 -0.890 0.000 0.377 68 V CA 0.704 62.766 62.300 -0.397 0.000 0.727 68 V CB -1.888 29.658 31.823 -0.462 0.000 0.266 68 V HN 0.007 8.117 8.190 -0.014 0.072 1.332 69 F N -1.920 118.044 119.950 0.024 0.000 1.716 69 F HA -0.060 4.479 4.527 0.021 0.000 0.254 69 F C -1.020 174.800 175.800 0.033 0.000 1.234 69 F CA 0.950 58.965 58.000 0.025 0.000 1.305 69 F CB 0.799 39.813 39.000 0.024 0.000 1.949 69 F HN -0.237 8.073 8.300 0.017 0.000 0.196 70 D N 2.170 122.721 120.400 0.252 0.000 2.552 70 D HA -0.224 4.507 4.640 0.152 0.000 0.274 70 D C 0.647 177.024 176.300 0.129 0.000 1.406 70 D CA 1.325 55.422 54.000 0.162 0.000 1.311 70 D CB -0.846 40.039 40.800 0.143 0.000 1.146 70 D HN -0.077 8.468 8.370 0.291 0.000 0.541 71 T N 3.547 118.169 114.554 0.114 0.000 2.833 71 T HA -0.379 4.158 4.350 0.085 -0.136 0.269 71 T C 1.191 175.947 174.700 0.094 0.000 1.054 71 T CA 2.890 65.043 62.100 0.089 0.000 1.135 71 T CB -0.163 68.746 68.868 0.068 0.000 0.869 71 T HN 0.189 8.499 8.240 0.125 0.005 0.466 72 A N 0.810 123.683 122.820 0.090 0.000 2.019 72 A HA -0.194 4.166 4.320 0.066 0.000 0.219 72 A C 2.550 180.207 177.584 0.121 0.000 1.164 72 A CA 2.793 54.880 52.037 0.085 0.000 0.644 72 A CB -1.272 17.771 19.000 0.072 0.000 0.805 72 A HN 0.016 8.220 8.150 0.089 -0.001 0.449 73 E N -2.249 118.038 120.200 0.145 0.000 2.107 73 E HA -0.254 4.226 4.350 0.216 0.000 0.191 73 E C 2.117 178.864 176.600 0.245 0.000 0.982 73 E CA 3.034 59.551 56.400 0.195 0.000 0.809 73 E CB -0.152 29.654 29.700 0.178 0.000 0.756 73 E HN 0.358 9.028 8.360 0.132 -0.231 0.459 74 V N -1.578 118.469 119.914 0.223 0.000 2.223 74 V HA -0.329 4.050 4.120 0.432 0.000 0.244 74 V C 2.901 179.189 176.094 0.324 0.000 1.045 74 V CA 3.503 66.002 62.300 0.330 0.000 1.000 74 V CB -0.562 31.400 31.823 0.232 0.000 0.635 74 V HN -0.858 7.336 8.190 0.171 0.099 0.445 75 I N -3.852 116.809 120.570 0.151 0.000 2.502 75 I HA -0.399 3.755 4.170 -0.045 -0.011 0.258 75 I C 1.950 178.071 176.117 0.006 0.000 1.172 75 I CA 3.047 64.358 61.300 0.017 0.000 1.430 75 I CB -1.165 36.830 38.000 -0.007 0.000 1.086 75 I HN -0.427 7.862 8.210 0.133 0.000 0.440 76 E N 0.693 120.972 120.200 0.133 0.000 2.085 76 E HA -0.359 4.071 4.350 0.132 0.000 0.194 76 E C 1.977 178.728 176.600 0.252 0.000 0.994 76 E CA 3.177 59.699 56.400 0.203 0.000 0.801 76 E CB -0.524 29.363 29.700 0.313 0.000 0.743 76 E HN -0.380 7.932 8.360 0.172 0.151 0.453 77 F N 0.319 120.392 119.950 0.206 0.000 2.074 77 F HA -0.179 4.404 4.527 0.093 0.000 0.293 77 F C 1.313 177.246 175.800 0.222 0.000 1.116 77 F CA 2.353 60.457 58.000 0.172 0.000 1.212 77 F CB -0.419 38.727 39.000 0.244 0.000 0.998 77 F HN -0.071 8.385 8.300 0.447 0.112 0.471 78 F N 1.295 119.953 119.950 -2.152 0.000 2.102 78 F HA -0.460 3.286 4.527 -1.301 0.000 0.298 78 F C 1.568 177.001 175.800 -0.612 0.000 1.105 78 F CA 1.236 58.343 58.000 -1.489 0.000 1.239 78 F CB -0.439 37.798 39.000 -1.272 0.000 0.991 78 F HN -0.672 6.197 8.300 -2.384 0.000 0.474 79 N N -1.257 117.224 118.700 -0.364 0.000 2.061 79 N HA -0.408 4.040 4.740 -0.486 0.000 0.193 79 N C 2.363 177.747 175.510 -0.209 0.000 1.030 79 N CA 3.594 56.449 53.050 -0.325 0.000 0.856 79 N CB -0.771 37.607 38.487 -0.181 0.000 1.023 79 N HN 0.504 8.570 8.380 -0.326 0.118 0.424 80 K N 0.042 120.398 120.400 -0.073 0.000 2.103 80 K HA -0.171 4.142 4.320 -0.010 0.000 0.204 80 K C 2.765 179.351 176.600 -0.023 0.000 1.052 80 K CA 2.064 58.356 56.287 0.009 0.000 0.945 80 K CB -0.176 32.424 32.500 0.167 0.000 0.722 80 K HN -0.706 7.525 8.250 -0.032 -0.000 0.443 81 L N -0.896 120.317 121.223 -0.017 0.000 2.083 81 L HA -0.314 4.057 4.340 0.052 0.000 0.209 81 L C 2.615 179.264 176.870 -0.368 0.000 1.083 81 L CA 3.221 58.054 54.840 -0.012 0.000 0.752 81 L CB -0.443 41.695 42.059 0.132 0.000 0.899 81 L HN 0.248 8.400 8.230 -0.006 0.074 0.433 82 V N -1.112 118.490 119.914 -0.520 0.000 2.283 82 V HA -0.363 2.584 4.120 -1.956 0.000 0.243 82 V C 0.983 176.538 176.094 -0.898 0.000 1.039 82 V CA 3.553 65.182 62.300 -1.118 0.000 1.016 82 V CB 0.278 31.584 31.823 -0.862 0.000 0.650 82 V HN 0.551 8.433 8.190 -0.336 0.106 0.449 83 T N -2.535 111.809 114.554 -0.350 0.000 2.896 83 T HA -0.095 4.266 4.350 0.018 0.000 0.263 83 T C 1.996 176.771 174.700 0.125 0.000 1.050 83 T CA 3.064 65.130 62.100 -0.056 0.000 1.140 83 T CB 0.074 68.902 68.868 -0.066 0.000 0.877 83 T HN -0.264 7.773 8.240 -0.339 0.000 0.457 84 S N 1.579 117.332 115.700 0.090 0.000 2.461 84 S HA -0.118 4.459 4.470 0.178 0.000 0.228 84 S C 0.965 175.731 174.600 0.276 0.000 1.005 84 S CA 2.625 60.926 58.200 0.168 0.000 0.942 84 S CB -0.159 63.104 63.200 0.105 0.000 0.776 84 S HN 0.393 8.578 8.310 -0.012 0.118 0.514 85 F N -1.450 118.494 119.950 -0.010 0.000 2.805 85 F HA 0.138 4.595 4.527 -0.117 0.000 0.301 85 F C -0.714 175.070 175.800 -0.027 0.000 1.196 85 F CA -2.359 55.613 58.000 -0.048 0.000 1.439 85 F CB -1.583 37.407 39.000 -0.015 0.000 1.117 85 F HN -0.727 7.758 8.300 0.358 0.029 0.581 86 D N -2.428 118.135 120.400 0.271 0.000 2.328 86 D HA -0.021 4.651 4.640 -0.402 -0.273 0.226 86 D C -0.855 175.488 176.300 0.071 0.000 1.066 86 D CA 0.207 54.181 54.000 -0.044 0.000 0.861 86 D CB -0.344 40.519 40.800 0.106 0.000 0.912 86 D HN -0.549 8.026 8.370 0.499 0.094 0.521 87 F N 0.196 120.128 119.950 -0.030 0.000 2.009 87 F HA 0.185 4.682 4.527 -0.050 0.000 0.228 87 F C -1.592 174.179 175.800 -0.049 0.000 1.168 87 F CA 0.082 58.060 58.000 -0.038 0.000 1.286 87 F CB 1.807 40.796 39.000 -0.018 0.000 1.725 87 F HN -0.839 7.407 8.300 0.076 0.100 0.418 88 D N 1.699 121.011 120.400 -1.813 0.000 2.494 88 D HA 0.162 4.267 4.640 -0.893 0.000 0.217 88 D C 0.875 176.824 176.300 -0.584 0.000 1.153 88 D CA -1.864 51.285 54.000 -1.419 0.000 0.954 88 D CB -1.242 38.413 40.800 -1.908 0.000 1.034 88 D HN -0.190 6.926 8.370 -2.091 0.000 0.518 89 L N 2.273 123.302 121.223 -0.324 0.000 1.989 89 L HA -0.298 3.980 4.340 -0.104 0.000 0.211 89 L C 1.664 178.457 176.870 -0.128 0.000 1.071 89 L CA 3.086 57.827 54.840 -0.165 0.000 0.749 89 L CB -1.140 40.838 42.059 -0.136 0.000 0.890 89 L HN -0.549 7.509 8.230 -0.287 0.000 0.431 90 E N -2.305 117.812 120.200 -0.139 0.000 2.051 90 E HA -0.181 4.138 4.350 -0.052 0.000 0.189 90 E C 2.315 178.838 176.600 -0.130 0.000 0.979 90 E CA 2.617 58.963 56.400 -0.090 0.000 0.803 90 E CB -0.184 29.485 29.700 -0.052 0.000 0.761 90 E HN 0.003 8.270 8.360 -0.154 0.000 0.451 91 I N -3.718 116.716 120.570 -0.228 0.000 2.500 91 I HA -0.242 3.810 4.170 -0.198 0.000 0.252 91 I C 1.876 177.769 176.117 -0.374 0.000 1.142 91 I CA 2.301 63.406 61.300 -0.326 0.000 1.451 91 I CB -0.771 36.929 38.000 -0.499 0.000 1.093 91 I HN -0.054 8.003 8.210 -0.255 0.000 0.430 92 G N 0.031 108.584 108.800 -0.411 0.000 2.459 92 G HA2 -0.314 3.579 3.960 -0.316 0.000 0.217 92 G HA3 -0.314 3.648 3.960 -0.293 -0.178 0.217 92 G C 0.437 175.260 174.900 -0.129 0.000 1.183 92 G CA 2.076 46.996 45.100 -0.299 0.000 0.776 92 G HN 0.468 8.338 8.290 -0.471 0.137 0.552 93 K N -0.523 119.826 120.400 -0.085 0.000 2.366 93 K HA 0.104 4.405 4.320 -0.032 0.000 0.198 93 K C 2.705 179.253 176.600 -0.086 0.000 1.044 93 K CA 0.870 57.130 56.287 -0.046 0.000 0.973 93 K CB -0.580 31.926 32.500 0.009 0.000 0.767 93 K HN -0.810 7.384 8.250 -0.094 0.000 0.475 94 G N 0.795 109.548 108.800 -0.079 0.000 2.414 94 G HA2 -0.276 3.663 3.960 -0.035 0.000 0.215 94 G HA3 -0.276 3.685 3.960 0.001 0.000 0.215 94 G C 0.204 175.082 174.900 -0.037 0.000 1.188 94 G CA 2.025 47.102 45.100 -0.038 0.000 0.783 94 G HN -0.491 7.589 8.290 -0.102 0.149 0.537 95 E N 1.166 121.354 120.200 -0.020 0.000 2.102 95 E HA -0.037 4.347 4.350 0.058 0.000 0.190 95 E C 2.460 179.055 176.600 -0.007 0.000 0.971 95 E CA 1.979 58.403 56.400 0.040 0.000 0.821 95 E CB 0.373 30.147 29.700 0.124 0.000 0.777 95 E HN -0.680 7.639 8.360 -0.069 0.000 0.460 96 T N 0.869 115.424 114.554 0.002 0.000 2.653 96 T HA -0.449 4.191 4.350 0.483 0.000 0.268 96 T C 1.646 176.060 174.700 -0.476 0.000 1.035 96 T CA 3.652 65.796 62.100 0.073 0.000 1.154 96 T CB -0.581 68.368 68.868 0.135 0.000 0.862 96 T HN -0.420 7.811 8.240 -0.015 0.000 0.441 97 M N -0.795 118.451 119.600 -0.590 0.000 2.337 97 M HA -0.304 3.053 4.480 -1.871 0.000 0.261 97 M C 1.688 177.351 176.300 -1.062 0.000 1.067 97 M CA 2.834 57.332 55.300 -1.336 0.000 1.074 97 M CB -0.939 30.985 32.600 -1.127 0.000 1.395 97 M HN -0.643 7.426 8.290 -0.371 -0.002 0.431 98 K N -0.582 119.532 120.400 -0.477 0.000 2.062 98 K HA -0.296 3.930 4.320 -0.157 0.000 0.205 98 K C 1.959 178.502 176.600 -0.096 0.000 1.051 98 K CA 2.988 59.161 56.287 -0.189 0.000 0.941 98 K CB 0.091 32.568 32.500 -0.038 0.000 0.719 98 K HN 0.304 8.151 8.250 -0.349 0.194 0.440 99 Y N -2.100 118.179 120.300 -0.035 0.000 2.352 99 Y HA -0.236 4.349 4.550 0.058 0.000 0.292 99 Y C 1.047 176.987 175.900 0.067 0.000 1.136 99 Y CA 1.625 59.742 58.100 0.029 0.000 1.227 99 Y CB -0.837 37.636 38.460 0.021 0.000 0.991 99 Y HN -0.630 7.534 8.280 -0.058 0.081 0.545 100 I N -1.839 118.311 120.570 -0.699 0.000 2.163 100 I HA -0.374 3.823 4.170 0.046 0.000 0.240 100 I C 1.290 177.495 176.117 0.147 0.000 1.081 100 I CA 2.624 63.816 61.300 -0.179 0.000 1.353 100 I CB 0.206 38.150 38.000 -0.093 0.000 1.054 100 I HN -0.807 6.656 8.210 -1.213 0.019 0.407 101 L N -2.412 118.946 121.223 0.226 0.000 1.988 101 L HA -0.319 4.132 4.340 0.185 0.000 0.207 101 L C 1.690 178.666 176.870 0.176 0.000 1.071 101 L CA 2.279 57.249 54.840 0.217 0.000 0.744 101 L CB 0.276 42.474 42.059 0.232 0.000 0.893 101 L HN -0.831 7.481 8.230 0.137 0.000 0.433 102 A N -2.208 120.730 122.820 0.196 0.000 1.873 102 A HA -0.220 4.384 4.320 0.472 0.000 0.211 102 A C 1.575 179.294 177.584 0.225 0.000 1.218 102 A CA 2.525 54.745 52.037 0.304 0.000 0.659 102 A CB -0.394 18.783 19.000 0.295 0.000 0.853 102 A HN 0.193 8.328 8.150 0.141 0.100 0.466 103 L N -5.692 115.656 121.223 0.209 0.000 5.385 103 L HA -0.450 4.009 4.340 0.197 0.000 0.450 103 L C 0.013 176.960 176.870 0.128 0.000 0.995 103 L CA 1.921 56.872 54.840 0.184 0.000 1.055 103 L CB -1.098 41.075 42.059 0.190 0.000 1.558 103 L HN 0.188 8.554 8.230 0.226 0.000 0.723 104 K N -1.807 118.668 120.400 0.126 0.000 2.169 104 K HA -0.376 3.994 4.320 0.082 0.000 0.213 104 K C 0.253 176.882 176.600 0.047 0.000 1.050 104 K CA 2.736 59.069 56.287 0.076 0.000 0.935 104 K CB -0.152 32.369 32.500 0.035 0.000 0.722 104 K HN 0.100 8.236 8.250 0.168 0.215 0.468 105 D N -5.143 115.284 120.400 0.045 0.000 3.054 105 D HA 0.063 4.719 4.640 0.026 0.000 0.209 105 D C -0.692 175.634 176.300 0.044 0.000 1.527 105 D CA 0.430 54.448 54.000 0.030 0.000 1.427 105 D CB 1.076 41.879 40.800 0.006 0.000 1.059 105 D HN -0.427 7.963 8.370 0.059 0.016 0.243 106 Q N -4.108 115.720 119.800 0.046 0.000 7.935 106 Q HA -0.020 4.364 4.340 0.073 0.000 0.368 106 Q C -2.006 174.011 176.000 0.028 0.000 0.943 106 Q CA 1.536 57.365 55.803 0.043 0.000 0.541 106 Q CB -1.598 27.152 28.738 0.020 0.000 0.171 106 Q HN -0.252 8.042 8.270 0.039 0.000 0.897 107 P HA 0.086 4.510 4.420 0.006 0.000 0.225 107 P C 0.801 178.114 177.300 0.023 0.000 1.156 107 P CA 1.920 65.027 63.100 0.012 0.000 0.787 107 P CB -0.616 31.087 31.700 0.005 0.000 0.802 108 E N -1.288 118.926 120.200 0.023 0.000 2.028 108 E HA -0.318 4.040 4.350 0.013 0.000 0.190 108 E C 1.828 178.460 176.600 0.053 0.000 0.984 108 E CA 3.046 59.458 56.400 0.020 0.000 0.800 108 E CB -1.544 28.150 29.700 -0.010 0.000 0.758 108 E HN 0.521 8.856 8.360 0.021 0.038 0.448 109 A N 0.550 123.422 122.820 0.086 0.000 1.933 109 A HA -0.137 4.254 4.320 0.118 0.000 0.218 109 A C 1.886 179.549 177.584 0.132 0.000 1.175 109 A CA 2.468 54.586 52.037 0.134 0.000 0.628 109 A CB -1.147 17.983 19.000 0.216 0.000 0.814 109 A HN -0.033 8.168 8.150 0.085 0.000 0.444 110 A N -2.533 120.341 122.820 0.090 0.000 1.969 110 A HA -0.293 4.066 4.320 0.065 0.000 0.218 110 A C 1.846 179.476 177.584 0.076 0.000 1.169 110 A CA 2.270 54.342 52.037 0.058 0.000 0.635 110 A CB -0.615 18.387 19.000 0.004 0.000 0.810 110 A HN -0.513 7.670 8.150 0.075 0.012 0.445 111 Q N -1.024 118.817 119.800 0.069 0.000 2.077 111 Q HA -0.381 3.996 4.340 0.063 0.000 0.206 111 Q C 2.537 178.611 176.000 0.123 0.000 0.989 111 Q CA 3.319 59.166 55.803 0.073 0.000 0.853 111 Q CB -0.366 28.400 28.738 0.048 0.000 0.907 111 Q HN -0.257 7.829 8.270 0.058 0.219 0.418 112 L N -2.068 119.245 121.223 0.149 0.000 2.042 112 L HA -0.288 4.203 4.340 0.252 0.000 0.210 112 L C 1.983 179.069 176.870 0.361 0.000 1.076 112 L CA 2.720 57.726 54.840 0.276 0.000 0.749 112 L CB -1.209 41.012 42.059 0.270 0.000 0.893 112 L HN -0.559 7.747 8.230 0.119 -0.005 0.432 113 A N -2.189 120.753 122.820 0.204 0.000 2.024 113 A HA -0.260 4.180 4.320 0.073 -0.076 0.220 113 A C 2.334 180.000 177.584 0.138 0.000 1.164 113 A CA 2.664 54.778 52.037 0.128 0.000 0.643 113 A CB -0.776 18.278 19.000 0.090 0.000 0.806 113 A HN -0.443 7.707 8.150 0.168 0.100 0.451 114 L N -2.123 119.191 121.223 0.152 0.000 2.007 114 L HA -0.272 4.120 4.340 0.087 0.000 0.205 114 L C 2.803 179.784 176.870 0.185 0.000 1.073 114 L CA 2.765 57.680 54.840 0.125 0.000 0.744 114 L CB -1.097 41.018 42.059 0.093 0.000 0.898 114 L HN -0.119 8.021 8.230 0.153 0.182 0.435 115 R N -0.866 119.807 120.500 0.288 0.000 2.096 115 R HA -0.354 4.131 4.340 0.242 0.000 0.240 115 R C 2.807 179.411 176.300 0.507 0.000 1.139 115 R CA 2.895 59.227 56.100 0.387 0.000 0.952 115 R CB -0.594 29.914 30.300 0.346 0.000 0.854 115 R HN -0.539 7.899 8.270 0.279 0.000 0.436 116 V N -1.519 118.626 119.914 0.386 0.000 2.439 116 V HA -0.389 3.327 4.120 -0.673 0.000 0.253 116 V C 1.386 177.572 176.094 0.154 0.000 1.074 116 V CA 4.363 66.502 62.300 -0.269 0.000 1.076 116 V CB -0.667 30.851 31.823 -0.509 0.000 0.664 116 V HN 0.195 8.767 8.190 0.626 -0.006 0.461 117 G N -0.922 107.957 108.800 0.132 0.000 2.476 117 G HA2 -0.282 3.629 3.960 -0.082 0.000 0.218 117 G HA3 -0.282 3.730 3.960 0.012 -0.045 0.218 117 G C 1.864 176.753 174.900 -0.018 0.000 1.164 117 G CA 2.375 47.482 45.100 0.011 0.000 0.768 117 G HN 0.485 8.738 8.290 0.150 0.127 0.560 118 I N 0.726 121.345 120.570 0.081 0.000 2.315 118 I HA -0.380 3.801 4.170 0.020 0.000 0.251 118 I C 1.318 177.484 176.117 0.082 0.000 1.125 118 I CA 1.435 62.778 61.300 0.073 0.000 1.392 118 I CB -1.498 36.575 38.000 0.121 0.000 1.065 118 I HN 0.110 8.300 8.210 0.138 0.102 0.424 119 A N -1.704 121.221 122.820 0.174 0.000 2.015 119 A HA -0.216 4.323 4.320 0.210 -0.093 0.219 119 A C 1.351 179.063 177.584 0.214 0.000 1.163 119 A CA 2.475 54.681 52.037 0.281 0.000 0.646 119 A CB -0.979 18.231 19.000 0.350 0.000 0.806 119 A HN 0.017 8.132 8.150 0.209 0.160 0.448 120 V N -1.305 118.337 119.914 -0.453 0.000 2.324 120 V HA -0.478 1.994 4.120 -2.747 0.000 0.250 120 V C 1.956 177.804 176.094 -0.410 0.000 1.060 120 V CA 4.076 65.579 62.300 -1.329 0.000 1.042 120 V CB -0.313 30.829 31.823 -1.134 0.000 0.650 120 V HN 0.142 7.996 8.190 -0.277 0.170 0.450 121 A N -3.482 119.219 122.820 -0.198 0.000 2.132 121 A HA -0.061 4.204 4.320 -0.091 0.000 0.213 121 A C 0.078 177.662 177.584 0.000 0.000 1.154 121 A CA 1.238 53.227 52.037 -0.080 0.000 0.753 121 A CB 0.287 19.254 19.000 -0.055 0.000 0.826 121 A HN -0.752 7.190 8.150 -0.179 0.100 0.469 122 K N -2.253 118.178 120.400 0.053 0.000 3.271 122 K HA 0.275 4.641 4.320 0.077 0.000 0.192 122 K C -0.149 176.559 176.600 0.179 0.000 1.108 122 K CA -1.279 55.069 56.287 0.101 0.000 0.902 122 K CB 0.514 33.072 32.500 0.096 0.000 0.889 122 K HN -0.300 7.744 8.250 0.045 0.233 0.520 123 S N 0.051 115.908 115.700 0.261 0.000 2.478 123 S HA -0.397 4.411 4.470 0.559 -0.003 0.256 123 S C -1.006 173.658 174.600 0.108 0.000 1.003 123 S CA 2.766 61.156 58.200 0.317 0.000 0.976 123 S CB -0.115 63.247 63.200 0.270 0.000 0.751 123 S HN 0.313 8.753 8.310 0.216 0.000 0.513 124 D N -6.515 113.944 120.400 0.099 0.000 3.453 124 D HA 0.050 4.726 4.640 0.060 0.000 0.312 124 D C -1.658 174.685 176.300 0.073 0.000 1.349 124 D CA -0.361 53.678 54.000 0.065 0.000 0.739 124 D CB -0.918 39.905 40.800 0.038 0.000 1.312 124 D HN -0.611 7.709 8.370 0.112 0.117 0.628 125 G N -0.804 108.053 108.800 0.094 0.000 2.327 125 G HA2 0.058 4.059 3.960 0.068 0.000 0.193 125 G HA3 0.058 4.061 3.960 0.073 0.000 0.193 125 G C -0.788 174.173 174.900 0.102 0.000 1.535 125 G CA 0.629 45.778 45.100 0.082 0.000 0.598 125 G HN 0.167 8.528 8.290 0.118 0.000 1.134 126 N N -0.206 118.578 118.700 0.141 0.000 2.815 126 N HA 0.275 5.091 4.740 0.127 0.000 0.315 126 N C -1.991 173.697 175.510 0.298 0.000 1.320 126 N CA -0.841 52.311 53.050 0.170 0.000 0.846 126 N CB 2.460 41.042 38.487 0.157 0.000 1.344 126 N HN -0.868 7.602 8.380 0.150 0.000 0.593 127 F N -2.392 117.591 119.950 0.055 0.000 2.183 127 F HA -0.290 4.312 4.527 0.054 -0.043 0.318 127 F C -1.444 174.383 175.800 0.044 0.000 0.992 127 F CA 1.961 59.993 58.000 0.055 0.000 0.912 127 F CB 0.321 39.360 39.000 0.065 0.000 4.135 127 F HN 0.026 8.447 8.300 0.203 0.000 0.137 128 D N -4.669 115.485 120.400 -0.410 0.000 3.006 128 D HA -0.281 4.243 4.640 -0.194 0.000 0.205 128 D C -1.403 174.810 176.300 -0.144 0.000 1.075 128 D CA 0.976 54.880 54.000 -0.161 0.000 1.000 128 D CB -0.986 39.846 40.800 0.053 0.000 1.097 128 D HN 0.140 7.661 8.370 -1.415 0.000 0.426 129 D N -6.524 113.762 120.400 -0.191 0.000 2.531 129 D HA -0.089 4.511 4.640 -0.065 0.000 0.263 129 D C 1.012 177.238 176.300 -0.122 0.000 1.057 129 D CA 1.003 54.942 54.000 -0.102 0.000 0.909 129 D CB 0.337 41.107 40.800 -0.050 0.000 1.236 129 D HN -0.330 7.794 8.370 -0.292 0.071 0.494 130 D N 0.051 120.336 120.400 -0.192 0.000 2.323 130 D HA -0.074 4.515 4.640 -0.084 0.000 0.209 130 D C 1.120 177.320 176.300 -0.166 0.000 0.973 130 D CA 1.735 55.647 54.000 -0.146 0.000 0.874 130 D CB 0.161 40.883 40.800 -0.130 0.000 0.930 130 D HN 0.109 8.315 8.370 -0.274 0.000 0.521 131 E N -0.727 119.309 120.200 -0.273 0.000 2.219 131 E HA -0.367 3.863 4.350 -0.199 0.000 0.198 131 E C 2.001 178.571 176.600 -0.049 0.000 0.998 131 E CA 3.258 59.539 56.400 -0.199 0.000 0.818 131 E CB -0.324 29.241 29.700 -0.226 0.000 0.741 131 E HN 0.473 8.560 8.360 -0.393 0.037 0.477 132 K N -1.197 119.189 120.400 -0.022 0.000 2.001 132 K HA -0.228 4.164 4.320 0.120 0.000 0.208 132 K C 2.366 178.993 176.600 0.044 0.000 1.048 132 K CA 3.346 59.663 56.287 0.049 0.000 0.932 132 K CB -0.527 31.989 32.500 0.027 0.000 0.715 132 K HN -0.712 7.468 8.250 -0.061 0.033 0.437 133 S N -0.884 114.820 115.700 0.008 0.000 2.423 133 S HA -0.149 4.335 4.470 0.023 0.000 0.231 133 S C 1.753 176.357 174.600 0.006 0.000 1.014 133 S CA 2.166 60.371 58.200 0.010 0.000 0.965 133 S CB -0.433 62.765 63.200 -0.003 0.000 0.785 133 S HN -0.626 7.676 8.310 -0.013 0.000 0.495 134 A N 2.331 125.143 122.820 -0.014 0.000 1.855 134 A HA -0.278 4.033 4.320 -0.014 0.000 0.215 134 A C 1.670 179.245 177.584 -0.015 0.000 1.191 134 A CA 3.326 55.350 52.037 -0.021 0.000 0.613 134 A CB -0.479 18.492 19.000 -0.047 0.000 0.829 134 A HN 0.376 8.295 8.150 -0.030 0.213 0.442 135 V N -2.835 117.074 119.914 -0.008 0.000 2.453 135 V HA -0.639 3.416 4.120 -0.108 0.000 0.252 135 V C 1.890 178.025 176.094 0.069 0.000 1.068 135 V CA 4.060 66.351 62.300 -0.015 0.000 1.070 135 V CB -0.766 31.095 31.823 0.063 0.000 0.664 135 V HN 0.378 8.446 8.190 -0.001 0.121 0.461 136 R N -0.416 120.131 120.500 0.079 0.000 2.080 136 R HA -0.418 3.946 4.340 0.095 0.033 0.236 136 R C 2.213 178.523 176.300 0.017 0.000 1.137 136 R CA 4.288 60.426 56.100 0.063 0.000 0.943 136 R CB -0.331 29.996 30.300 0.045 0.000 0.846 136 R HN -0.597 7.609 8.270 0.074 0.108 0.431 137 E N -1.931 118.267 120.200 -0.003 0.000 2.216 137 E HA -0.202 4.132 4.350 -0.027 0.000 0.192 137 E C 2.352 178.912 176.600 -0.066 0.000 0.988 137 E CA 2.455 58.839 56.400 -0.028 0.000 0.834 137 E CB -0.355 29.333 29.700 -0.019 0.000 0.772 137 E HN -0.710 7.652 8.360 0.003 0.000 0.479 138 I N 1.081 121.608 120.570 -0.071 0.000 2.162 138 I HA -0.419 3.671 4.170 -0.133 0.000 0.238 138 I C 1.152 177.089 176.117 -0.299 0.000 1.076 138 I CA 3.283 64.501 61.300 -0.136 0.000 1.353 138 I CB -0.171 37.784 38.000 -0.075 0.000 1.063 138 I HN 0.605 8.572 8.210 -0.041 0.218 0.408 139 A N -1.120 121.589 122.820 -0.185 0.000 1.948 139 A HA -0.329 3.731 4.320 -0.516 -0.050 0.220 139 A C 2.790 180.220 177.584 -0.256 0.000 1.177 139 A CA 3.312 55.221 52.037 -0.214 0.000 0.636 139 A CB -0.878 18.206 19.000 0.139 0.000 0.815 139 A HN 0.588 8.577 8.150 -0.059 0.126 0.449 140 R N -3.040 117.374 120.500 -0.144 0.000 2.055 140 R HA -0.179 4.110 4.340 -0.085 0.000 0.226 140 R C 2.323 178.534 176.300 -0.149 0.000 1.135 140 R CA 2.052 58.087 56.100 -0.108 0.000 0.959 140 R CB -0.209 30.060 30.300 -0.052 0.000 0.854 140 R HN -0.601 7.601 8.270 -0.097 0.010 0.431 141 S N -0.287 115.320 115.700 -0.154 0.000 2.359 141 S HA -0.188 4.226 4.470 -0.093 0.000 0.224 141 S C 1.384 175.866 174.600 -0.196 0.000 1.035 141 S CA 2.750 60.868 58.200 -0.136 0.000 1.018 141 S CB 0.086 63.222 63.200 -0.108 0.000 0.876 141 S HN 0.036 8.140 8.310 -0.139 0.122 0.448 142 L N -3.990 117.010 121.223 -0.371 0.000 2.116 142 L HA 0.089 4.287 4.340 -0.237 0.000 0.200 142 L C 1.025 177.617 176.870 -0.463 0.000 1.084 142 L CA 1.074 55.629 54.840 -0.476 0.000 0.766 142 L CB 0.658 42.183 42.059 -0.891 0.000 0.930 142 L HN 0.087 7.935 8.230 -0.445 0.114 0.453 143 G N -5.537 102.832 108.800 -0.718 0.000 2.828 143 G HA2 -0.112 3.774 3.960 -0.140 0.000 0.226 143 G HA3 -0.112 3.809 3.960 -0.065 0.000 0.226 143 G C -1.039 173.898 174.900 0.063 0.000 1.090 143 G CA -0.374 44.591 45.100 -0.224 0.000 1.035 143 G HN -0.791 6.722 8.290 -1.163 0.078 0.578 144 F N -0.472 119.514 119.950 0.060 0.000 2.809 144 F HA 0.313 4.895 4.527 0.093 0.000 0.347 144 F C -1.170 174.714 175.800 0.140 0.000 1.306 144 F CA -3.269 54.792 58.000 0.102 0.000 1.084 144 F CB 0.637 39.700 39.000 0.106 0.000 1.761 144 F HN 0.099 7.910 8.300 -0.542 0.163 0.485 145 D N 0.407 121.100 120.400 0.487 0.000 2.338 145 D HA 0.107 4.869 4.640 0.203 0.000 0.255 145 D C -1.805 174.683 176.300 0.314 0.000 1.237 145 D CA -1.770 52.421 54.000 0.318 0.000 0.883 145 D CB -0.408 40.533 40.800 0.234 0.000 1.087 145 D HN -0.019 8.748 8.370 0.662 0.000 0.485 146 P HA -0.301 4.183 4.420 0.106 0.000 0.221 146 P C -1.445 175.946 177.300 0.153 0.000 1.287 146 P CA 0.361 63.537 63.100 0.126 0.000 1.317 146 P CB -1.350 30.391 31.700 0.068 0.000 1.721 147 A N 0.427 123.404 122.820 0.262 0.000 2.433 147 A HA -0.270 4.236 4.320 0.348 0.022 0.685 147 A C -1.349 176.347 177.584 0.188 0.000 0.139 147 A CA 0.715 52.909 52.037 0.261 0.000 0.033 147 A CB -0.439 18.636 19.000 0.124 0.000 3.970 147 A HN 0.138 8.423 8.150 0.335 0.066 0.547 148 E N 0.987 121.305 120.200 0.198 0.000 2.825 148 E HA -0.108 4.165 4.350 -0.128 0.000 0.118 148 E C -1.162 175.070 176.600 -0.614 0.000 0.893 148 E CA 0.057 56.290 56.400 -0.279 0.000 1.519 148 E CB 0.499 29.922 29.700 -0.461 0.000 0.905 148 E HN 0.455 9.191 8.360 0.628 0.000 0.343 149 F N -1.421 118.538 119.950 0.015 0.000 1.963 149 F HA 0.240 4.774 4.527 0.011 0.000 0.218 149 F C 0.782 176.580 175.800 -0.004 0.000 1.249 149 F CA 0.173 58.180 58.000 0.011 0.000 1.294 149 F CB 0.588 39.602 39.000 0.023 0.000 1.877 149 F HN -0.760 7.846 8.300 0.510 0.000 0.210 150 G N -0.748 108.203 108.800 0.251 0.000 2.248 150 G HA2 -0.364 3.609 3.960 0.021 0.000 0.252 150 G HA3 -0.364 3.634 3.960 0.063 0.000 0.252 150 G C 0.236 175.176 174.900 0.066 0.000 1.085 150 G CA -0.109 45.041 45.100 0.083 0.000 0.845 150 G HN 0.194 8.677 8.290 0.321 0.000 0.494 151 L N -5.309 115.972 121.223 0.096 0.000 3.732 151 L HA -0.510 3.896 4.340 0.110 0.000 0.065 151 L C 0.871 177.782 176.870 0.068 0.000 3.817 151 L CA 1.325 56.220 54.840 0.091 0.000 1.274 151 L CB -0.992 41.124 42.059 0.096 0.000 3.159 151 L HN -0.438 7.869 8.230 0.129 0.000 0.667 152 L N -2.756 118.501 121.223 0.057 0.000 4.054 152 L HA -0.347 4.022 4.340 0.049 0.000 0.475 152 L C -0.258 176.638 176.870 0.042 0.000 1.166 152 L CA 0.154 55.021 54.840 0.045 0.000 0.688 152 L CB -1.677 40.400 42.059 0.030 0.000 1.512 152 L HN -0.053 8.216 8.230 0.064 0.000 0.799 153 E N 0.000 120.228 120.200 0.047 0.000 2.725 153 E HA 0.000 4.370 4.350 0.033 0.000 0.291 153 E CA 0.000 56.423 56.400 0.038 0.000 0.976 153 E CB 0.000 29.726 29.700 0.043 0.000 0.812 153 E HN 0.000 8.401 8.360 0.055 -0.008 0.440