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 2d8k_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSRE NLGRIQFSVG YNFQESTLTV KIMKAQELPA KDFSGTSDPF DATA SEQUENCE VKIYLLPDKK HKLETKVKRK NLNPHWNETF LFEGFPYEKV VQRILYLQVL DATA SEQUENCE DYDRFSRNDP IGEVSIPLNK VDLTQMQTFW KDLKPSGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 3.248 118.945 115.700 -0.005 0.000 3.024 2 S HA 0.295 4.762 4.470 -0.006 0.000 0.316 2 S C -0.475 174.122 174.600 -0.005 0.000 1.197 2 S CA -0.063 58.134 58.200 -0.005 0.000 1.097 2 S CB -0.399 62.798 63.200 -0.005 0.000 1.471 2 S HN 0.081 8.388 8.310 -0.005 0.000 0.543 3 S N 4.939 120.636 115.700 -0.005 0.000 2.618 3 S HA 0.231 4.699 4.470 -0.003 0.000 0.277 3 S C -0.803 173.794 174.600 -0.004 0.000 1.138 3 S CA -0.336 57.861 58.200 -0.004 0.000 0.844 3 S CB 1.847 65.045 63.200 -0.003 0.000 1.127 3 S HN -0.262 8.045 8.310 -0.005 0.000 0.474 4 G N 0.144 108.943 108.800 -0.003 0.000 2.348 4 G HA2 -0.102 3.857 3.960 -0.003 0.000 0.196 4 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.196 4 G C -1.585 173.314 174.900 -0.002 0.000 2.862 4 G CA -0.222 44.877 45.100 -0.003 0.000 0.802 4 G HN -0.096 8.192 8.290 -0.003 0.000 0.500 5 S N 5.126 120.826 115.700 -0.001 0.000 2.399 5 S HA 0.257 4.727 4.470 -0.000 0.000 0.215 5 S C -1.022 173.578 174.600 -0.000 0.000 1.456 5 S CA 0.033 58.233 58.200 -0.000 0.000 1.199 5 S CB 1.064 64.264 63.200 -0.000 0.000 1.063 5 S HN -0.034 8.275 8.310 -0.002 0.000 0.476 6 S N 3.333 119.033 115.700 0.000 0.000 2.542 6 S HA 0.253 4.723 4.470 0.001 0.000 0.293 6 S C -0.260 174.341 174.600 0.002 0.000 1.089 6 S CA 0.118 58.318 58.200 0.001 0.000 0.961 6 S CB 1.688 64.888 63.200 -0.000 0.000 1.062 6 S HN 0.168 8.478 8.310 0.000 0.000 0.483 7 G N 1.653 110.455 108.800 0.002 0.000 4.341 7 G HA2 0.057 4.020 3.960 0.004 0.000 0.251 7 G HA3 0.057 4.020 3.960 0.004 0.000 0.251 7 G C -1.037 173.865 174.900 0.004 0.000 1.036 7 G CA 0.184 45.286 45.100 0.003 0.000 0.708 7 G HN 0.022 8.313 8.290 0.002 0.000 0.510 8 S N 0.407 116.109 115.700 0.003 0.000 2.541 8 S HA 0.187 4.659 4.470 0.004 0.000 0.283 8 S C -0.232 174.371 174.600 0.005 0.000 1.196 8 S CA -0.660 57.542 58.200 0.004 0.000 1.062 8 S CB 1.391 64.592 63.200 0.002 0.000 1.009 8 S HN -0.425 7.887 8.310 0.003 0.000 0.502 9 R N 3.156 123.659 120.500 0.006 0.000 2.500 9 R HA 0.170 4.515 4.340 0.008 0.000 0.277 9 R C -1.166 175.139 176.300 0.007 0.000 1.026 9 R CA 0.008 56.112 56.100 0.007 0.000 1.058 9 R CB 0.897 31.201 30.300 0.008 0.000 1.078 9 R HN 0.241 8.514 8.270 0.005 0.000 0.509 10 E N 2.379 122.585 120.200 0.009 0.000 2.412 10 E HA 0.075 4.430 4.350 0.008 0.000 0.279 10 E C -2.113 174.495 176.600 0.014 0.000 0.984 10 E CA -1.017 55.389 56.400 0.009 0.000 0.788 10 E CB 1.688 31.393 29.700 0.007 0.000 1.277 10 E HN 0.058 8.425 8.360 0.011 0.000 0.455 11 N N 1.917 120.626 118.700 0.015 0.000 2.949 11 N HA 0.271 5.025 4.740 0.022 0.000 0.243 11 N C -1.030 174.495 175.510 0.025 0.000 1.113 11 N CA 0.052 53.114 53.050 0.020 0.000 0.980 11 N CB -0.546 37.952 38.487 0.018 0.000 1.256 11 N HN 0.325 8.712 8.380 0.012 0.000 0.508 12 L N -1.706 119.534 121.223 0.028 0.000 2.307 12 L HA 0.047 4.403 4.340 0.027 0.000 0.211 12 L C 0.214 177.115 176.870 0.051 0.000 1.099 12 L CA 0.180 55.039 54.840 0.031 0.000 0.816 12 L CB 0.793 42.865 42.059 0.023 0.000 0.952 12 L HN -0.453 7.794 8.230 0.027 0.000 0.455 13 G N -4.312 104.524 108.800 0.060 0.000 2.587 13 G HA2 -0.387 3.620 3.960 0.078 0.000 0.212 13 G HA3 -0.387 3.806 3.960 0.094 -0.176 0.212 13 G C -1.879 173.093 174.900 0.120 0.000 1.327 13 G CA -0.698 44.454 45.100 0.087 0.000 0.898 13 G HN -0.576 7.745 8.290 0.050 0.000 0.551 14 R N -2.353 118.255 120.500 0.181 0.000 2.771 14 R HA 0.491 5.107 4.340 0.198 -0.157 0.274 14 R C -2.579 173.900 176.300 0.298 0.000 0.987 14 R CA -1.673 54.578 56.100 0.253 0.000 0.908 14 R CB 3.699 34.204 30.300 0.343 0.000 1.213 14 R HN 0.032 8.415 8.270 0.188 0.000 0.468 15 I N 0.297 121.022 120.570 0.258 0.000 2.433 15 I HA 0.397 4.712 4.170 0.242 0.000 0.292 15 I C -2.902 173.239 176.117 0.040 0.000 1.001 15 I CA -2.025 59.404 61.300 0.215 0.000 1.119 15 I CB 3.915 42.039 38.000 0.207 0.000 1.289 15 I HN 0.316 8.674 8.210 0.246 0.000 0.438 16 Q N 8.787 128.465 119.800 -0.203 0.000 2.282 16 Q HA 0.821 4.717 4.340 -1.031 -0.175 0.260 16 Q C -1.435 174.477 176.000 -0.147 0.000 0.964 16 Q CA -2.105 53.253 55.803 -0.741 0.000 0.880 16 Q CB 2.930 30.776 28.738 -1.487 0.000 1.286 16 Q HN -0.198 8.064 8.270 -0.013 0.000 0.445 17 F N 1.976 121.769 119.950 -0.261 0.000 2.678 17 F HA 0.803 5.446 4.527 -0.038 -0.139 0.308 17 F C -2.586 173.215 175.800 0.002 0.000 1.118 17 F CA -1.952 56.006 58.000 -0.069 0.000 0.959 17 F CB 3.114 42.102 39.000 -0.020 0.000 1.305 17 F HN -0.270 7.506 8.300 -0.874 0.000 0.443 18 S N -0.330 115.493 115.700 0.206 0.000 2.549 18 S HA 0.457 5.121 4.470 0.089 -0.140 0.297 18 S C -0.769 174.012 174.600 0.303 0.000 1.115 18 S CA -2.142 56.160 58.200 0.169 0.000 1.059 18 S CB 2.199 65.464 63.200 0.109 0.000 1.046 18 S HN 0.782 9.137 8.310 0.265 0.114 0.506 19 V N 1.795 121.890 119.914 0.301 0.000 2.656 19 V HA 0.427 4.846 4.120 0.295 -0.122 0.307 19 V C -1.274 174.977 176.094 0.261 0.000 1.051 19 V CA -0.740 61.744 62.300 0.307 0.000 0.893 19 V CB 3.958 35.978 31.823 0.329 0.000 0.999 19 V HN 0.609 8.853 8.190 0.276 0.112 0.426 20 G N 4.293 113.245 108.800 0.253 0.000 2.524 20 G HA2 0.190 4.316 3.960 0.277 0.000 0.306 20 G HA3 0.190 4.271 3.960 0.201 0.000 0.306 20 G C -3.097 171.976 174.900 0.288 0.000 1.420 20 G CA 0.685 45.937 45.100 0.252 0.000 1.086 20 G HN -0.281 8.164 8.290 0.258 0.000 0.591 21 Y N 6.404 126.843 120.300 0.232 0.000 2.360 21 Y HA 0.370 5.162 4.550 0.204 -0.119 0.337 21 Y C -1.931 174.147 175.900 0.297 0.000 1.039 21 Y CA -0.911 57.338 58.100 0.248 0.000 1.109 21 Y CB 3.329 41.953 38.460 0.274 0.000 1.201 21 Y HN -0.401 8.159 8.280 0.468 0.000 0.458 22 N N 5.035 123.536 118.700 -0.331 0.000 2.487 22 N HA 0.126 4.983 4.740 0.194 0.000 0.292 22 N C -0.373 175.142 175.510 0.008 0.000 1.108 22 N CA -1.272 51.742 53.050 -0.060 0.000 0.956 22 N CB 2.344 40.764 38.487 -0.112 0.000 1.176 22 N HN 0.571 8.482 8.380 -0.781 0.000 0.484 23 F N 2.327 122.282 119.950 0.008 0.000 2.164 23 F HA -0.123 4.557 4.527 0.254 0.000 0.287 23 F C 0.639 176.464 175.800 0.042 0.000 1.086 23 F CA 3.022 61.079 58.000 0.095 0.000 1.249 23 F CB 0.066 39.097 39.000 0.051 0.000 1.059 23 F HN 0.434 9.035 8.300 0.503 0.000 0.490 24 Q N -0.455 119.474 119.800 0.215 0.000 1.967 24 Q HA -0.214 4.196 4.340 0.117 0.000 0.210 24 Q C 0.953 176.989 176.000 0.060 0.000 1.005 24 Q CA 2.268 58.136 55.803 0.109 0.000 0.862 24 Q CB -0.495 28.283 28.738 0.068 0.000 0.939 24 Q HN -0.150 8.260 8.270 0.234 0.000 0.417 25 E N -2.697 117.514 120.200 0.017 0.000 2.338 25 E HA -0.096 4.258 4.350 0.007 0.000 0.197 25 E C -0.892 175.690 176.600 -0.031 0.000 1.007 25 E CA 0.303 56.695 56.400 -0.013 0.000 0.849 25 E CB -0.207 29.471 29.700 -0.038 0.000 0.774 25 E HN 0.089 8.458 8.360 0.015 0.000 0.506 26 S N -5.152 110.510 115.700 -0.064 0.000 3.631 26 S HA -0.349 4.289 4.470 -0.034 -0.188 0.366 26 S C -1.067 173.446 174.600 -0.144 0.000 0.993 26 S CA 0.637 58.822 58.200 -0.025 0.000 1.167 26 S CB -1.123 62.169 63.200 0.153 0.000 0.909 26 S HN -0.183 7.930 8.310 -0.040 0.173 0.478 27 T N -0.865 113.369 114.554 -0.533 0.000 2.916 27 T HA 0.304 4.786 4.350 0.018 -0.121 0.292 27 T C -1.824 172.604 174.700 -0.453 0.000 1.055 27 T CA -1.030 60.903 62.100 -0.279 0.000 1.009 27 T CB 3.600 72.410 68.868 -0.097 0.000 1.118 27 T HN -0.993 6.873 8.240 -0.624 0.000 0.497 28 L N 3.216 124.489 121.223 0.083 0.000 2.325 28 L HA 0.216 4.720 4.340 0.273 0.000 0.279 28 L C -2.017 174.961 176.870 0.179 0.000 1.054 28 L CA -1.086 53.921 54.840 0.278 0.000 0.804 28 L CB 2.544 44.890 42.059 0.479 0.000 1.200 28 L HN -0.021 8.340 8.230 0.217 0.000 0.436 29 T N 8.493 123.154 114.554 0.179 0.000 2.833 29 T HA 0.451 5.058 4.350 0.105 -0.193 0.297 29 T C -1.570 173.248 174.700 0.196 0.000 1.015 29 T CA -0.979 61.205 62.100 0.140 0.000 0.963 29 T CB 0.675 69.597 68.868 0.090 0.000 0.955 29 T HN 0.170 8.541 8.240 0.218 0.000 0.449 30 V N 7.377 127.425 119.914 0.224 0.000 2.304 30 V HA 0.379 4.852 4.120 0.261 -0.196 0.278 30 V C -1.405 174.856 176.094 0.278 0.000 1.018 30 V CA -1.565 60.894 62.300 0.265 0.000 0.814 30 V CB 0.728 32.712 31.823 0.268 0.000 1.021 30 V HN -0.096 8.220 8.190 0.211 0.000 0.440 31 K N 8.769 129.303 120.400 0.224 0.000 2.253 31 K HA 0.637 5.292 4.320 0.144 -0.249 0.277 31 K C -0.858 175.881 176.600 0.231 0.000 1.053 31 K CA -1.617 54.777 56.287 0.178 0.000 0.892 31 K CB 1.982 34.551 32.500 0.115 0.000 1.102 31 K HN -0.283 8.102 8.250 0.225 0.000 0.469 32 I N 9.925 130.645 120.570 0.249 0.000 2.241 32 I HA 0.160 4.513 4.170 0.305 0.000 0.294 32 I C -0.006 176.299 176.117 0.313 0.000 1.145 32 I CA -1.673 59.800 61.300 0.287 0.000 1.261 32 I CB -2.527 35.618 38.000 0.242 0.000 1.475 32 I HN 0.127 8.479 8.210 0.237 0.000 0.533 33 M N 6.079 125.810 119.600 0.219 0.000 2.800 33 M HA -0.402 4.179 4.480 0.168 0.000 0.271 33 M C 0.712 177.164 176.300 0.253 0.000 1.059 33 M CA 3.509 58.916 55.300 0.179 0.000 1.071 33 M CB 0.063 32.703 32.600 0.067 0.000 1.227 33 M HN 0.054 8.451 8.290 0.179 0.000 0.505 34 K N -7.511 113.045 120.400 0.261 0.000 2.770 34 K HA 0.221 4.699 4.320 0.264 0.000 0.289 34 K C -2.807 173.946 176.600 0.255 0.000 1.051 34 K CA -1.234 55.186 56.287 0.222 0.000 0.814 34 K CB 2.050 34.613 32.500 0.106 0.000 1.512 34 K HN -0.783 7.584 8.250 0.194 0.000 0.368 35 A N -2.153 120.728 122.820 0.101 0.000 2.354 35 A HA 0.598 5.091 4.320 0.290 0.000 0.321 35 A C -1.667 176.000 177.584 0.138 0.000 1.125 35 A CA -1.792 50.365 52.037 0.199 0.000 0.799 35 A CB 3.154 22.308 19.000 0.256 0.000 1.293 35 A HN -0.230 7.825 8.150 -0.159 0.000 0.452 36 Q N -1.471 118.440 119.800 0.185 0.000 2.435 36 Q HA 0.369 4.968 4.340 0.092 -0.204 0.282 36 Q C -0.669 175.403 176.000 0.120 0.000 1.020 36 Q CA -0.815 55.072 55.803 0.141 0.000 0.820 36 Q CB 5.337 34.178 28.738 0.171 0.000 1.436 36 Q HN -0.263 8.142 8.270 0.224 0.000 0.395 37 E N -2.649 117.597 120.200 0.077 0.000 2.513 37 E HA -0.477 3.900 4.350 0.045 0.000 0.257 37 E C -0.968 175.671 176.600 0.064 0.000 1.098 37 E CA 1.122 57.559 56.400 0.062 0.000 0.752 37 E CB -1.267 28.470 29.700 0.063 0.000 1.324 37 E HN 0.218 8.741 8.360 0.063 -0.125 0.403 38 L N -0.917 120.344 121.223 0.064 0.000 2.305 38 L HA 0.326 4.897 4.340 0.065 -0.192 0.281 38 L C -0.958 175.939 176.870 0.046 0.000 1.085 38 L CA -2.085 52.793 54.840 0.063 0.000 0.813 38 L CB 0.358 42.462 42.059 0.076 0.000 1.157 38 L HN -0.733 7.522 8.230 0.061 0.012 0.436 39 P HA 0.098 4.534 4.420 0.025 0.000 0.272 39 P C -1.734 175.583 177.300 0.029 0.000 1.240 39 P CA -0.481 62.636 63.100 0.028 0.000 0.791 39 P CB 1.005 32.717 31.700 0.019 0.000 0.978 40 A N -0.914 121.919 122.820 0.021 0.000 2.261 40 A HA 0.016 4.356 4.320 0.033 0.000 0.323 40 A C -0.680 176.906 177.584 0.004 0.000 1.107 40 A CA -0.949 51.101 52.037 0.021 0.000 0.883 40 A CB 2.102 21.115 19.000 0.022 0.000 1.251 40 A HN 0.036 8.195 8.150 0.016 0.000 0.502 41 K N -2.868 117.532 120.400 0.000 0.000 2.556 41 K HA 0.260 4.554 4.320 -0.045 0.000 0.201 41 K C 0.312 176.859 176.600 -0.087 0.000 1.423 41 K CA -0.175 56.095 56.287 -0.028 0.000 1.010 41 K CB 1.725 34.232 32.500 0.012 0.000 1.409 41 K HN 0.267 8.527 8.250 0.017 0.000 0.538 42 D N 0.933 121.314 120.400 -0.032 0.000 2.358 42 D HA 0.074 4.637 4.640 -0.130 0.000 0.244 42 D C 1.325 177.584 176.300 -0.067 0.000 1.163 42 D CA 0.589 54.568 54.000 -0.035 0.000 0.945 42 D CB 1.075 41.945 40.800 0.117 0.000 1.152 42 D HN -0.773 7.607 8.370 0.017 0.000 0.451 43 F N 0.249 120.234 119.950 0.059 0.000 2.046 43 F HA -0.378 4.170 4.527 0.035 0.000 0.297 43 F C 1.556 177.378 175.800 0.037 0.000 1.123 43 F CA 2.706 60.730 58.000 0.040 0.000 1.199 43 F CB 0.055 39.074 39.000 0.033 0.000 0.972 43 F HN 0.084 8.483 8.300 0.164 0.000 0.474 44 S N -1.593 114.263 115.700 0.260 0.000 2.374 44 S HA -0.189 4.361 4.470 0.134 0.000 0.227 44 S C 0.541 175.202 174.600 0.101 0.000 1.037 44 S CA 1.374 59.663 58.200 0.148 0.000 1.024 44 S CB 0.233 63.507 63.200 0.124 0.000 0.861 44 S HN -0.090 8.418 8.310 0.331 0.000 0.456 45 G N -1.394 107.460 108.800 0.089 0.000 2.245 45 G HA2 -0.130 3.924 3.960 0.043 0.000 0.116 45 G HA3 -0.130 3.861 3.960 0.053 0.000 0.116 45 G C -1.844 173.089 174.900 0.055 0.000 1.054 45 G CA -0.518 44.616 45.100 0.058 0.000 0.728 45 G HN -0.320 8.025 8.290 0.106 0.008 0.483 46 T N -3.384 111.209 114.554 0.066 0.000 2.912 46 T HA 0.269 4.653 4.350 0.056 0.000 0.288 46 T C -1.596 173.145 174.700 0.068 0.000 1.030 46 T CA -1.793 60.346 62.100 0.065 0.000 1.020 46 T CB 2.474 71.385 68.868 0.072 0.000 1.056 46 T HN -0.555 7.731 8.240 0.078 0.000 0.480 47 S N -0.140 115.603 115.700 0.072 0.000 2.567 47 S HA 0.178 4.701 4.470 0.089 0.000 0.270 47 S C -2.160 172.507 174.600 0.111 0.000 1.152 47 S CA -0.139 58.114 58.200 0.088 0.000 0.835 47 S CB 3.029 66.277 63.200 0.079 0.000 1.115 47 S HN 0.180 8.530 8.310 0.067 0.000 0.459 48 D N 2.422 122.911 120.400 0.150 0.000 2.540 48 D HA 0.878 5.856 4.640 0.166 -0.239 0.251 48 D C -1.557 174.923 176.300 0.301 0.000 1.159 48 D CA -3.126 50.993 54.000 0.199 0.000 0.974 48 D CB 0.052 40.969 40.800 0.195 0.000 0.996 48 D HN 0.473 8.932 8.370 0.150 0.000 0.512 49 P HA 0.423 5.171 4.420 0.233 -0.187 0.272 49 P C -1.631 176.000 177.300 0.553 0.000 1.230 49 P CA -0.395 62.902 63.100 0.328 0.000 0.788 49 P CB 1.011 32.881 31.700 0.283 0.000 0.949 50 F N -4.363 115.764 119.950 0.294 0.000 2.652 50 F HA 0.298 4.978 4.527 0.255 0.000 0.320 50 F C -3.113 172.610 175.800 -0.129 0.000 1.115 50 F CA -0.958 57.126 58.000 0.140 0.000 1.053 50 F CB 2.102 41.174 39.000 0.120 0.000 1.297 50 F HN 0.000 8.282 8.300 -0.030 0.000 0.471 51 V N 2.194 121.836 119.914 -0.453 0.000 2.686 51 V HA 0.282 4.310 4.120 -0.475 -0.194 0.295 51 V C -0.665 175.325 176.094 -0.172 0.000 1.057 51 V CA -0.759 61.247 62.300 -0.490 0.000 1.012 51 V CB 1.235 32.619 31.823 -0.732 0.000 1.006 51 V HN 0.115 7.851 8.190 -0.756 0.000 0.477 52 K N 5.369 125.685 120.400 -0.139 0.000 2.502 52 K HA 0.367 4.745 4.320 0.097 0.000 0.254 52 K C -1.240 175.402 176.600 0.071 0.000 0.947 52 K CA -1.183 55.152 56.287 0.079 0.000 0.834 52 K CB 2.765 35.418 32.500 0.256 0.000 1.112 52 K HN 0.182 8.264 8.250 -0.247 0.021 0.427 53 I N 6.253 126.830 120.570 0.013 0.000 2.428 53 I HA 0.628 5.021 4.170 -0.033 -0.242 0.289 53 I C -1.070 175.121 176.117 0.123 0.000 1.019 53 I CA -0.694 60.602 61.300 -0.007 0.000 1.351 53 I CB 1.473 39.392 38.000 -0.135 0.000 1.412 53 I HN 0.864 8.932 8.210 -0.075 0.098 0.513 54 Y N 3.869 124.121 120.300 -0.081 0.000 2.401 54 Y HA 0.216 4.662 4.550 -0.173 0.000 0.330 54 Y C -1.667 174.112 175.900 -0.202 0.000 1.071 54 Y CA -0.737 57.289 58.100 -0.124 0.000 1.049 54 Y CB 4.162 42.578 38.460 -0.073 0.000 1.239 54 Y HN 0.278 8.647 8.280 0.150 0.000 0.437 55 L N 4.914 125.976 121.223 -0.267 0.000 2.422 55 L HA 0.143 4.456 4.340 -0.262 -0.130 0.256 55 L C -1.010 175.765 176.870 -0.159 0.000 1.202 55 L CA -0.868 53.791 54.840 -0.302 0.000 1.119 55 L CB -1.328 40.394 42.059 -0.562 0.000 1.383 55 L HN 0.722 8.716 8.230 -0.394 0.000 0.411 56 L N 0.725 121.897 121.223 -0.084 0.000 2.467 56 L HA 0.040 4.447 4.340 -0.066 -0.107 0.270 56 L C -0.079 176.751 176.870 -0.065 0.000 1.205 56 L CA -0.960 53.836 54.840 -0.073 0.000 0.828 56 L CB -0.929 41.077 42.059 -0.090 0.000 1.101 56 L HN -0.773 7.387 8.230 -0.055 0.037 0.479 57 P HA -0.073 4.304 4.420 -0.072 0.000 0.215 57 P C -1.296 175.979 177.300 -0.042 0.000 1.157 57 P CA 1.506 64.574 63.100 -0.053 0.000 0.859 57 P CB -0.431 31.244 31.700 -0.042 0.000 0.786 58 D N -0.296 120.089 120.400 -0.024 0.000 2.877 58 D HA -0.224 4.410 4.640 -0.009 0.000 0.220 58 D C -0.473 175.806 176.300 -0.035 0.000 1.089 58 D CA 1.045 55.038 54.000 -0.013 0.000 0.811 58 D CB 0.437 41.262 40.800 0.041 0.000 1.162 58 D HN -0.084 8.278 8.370 -0.014 0.000 0.513 59 K N 2.582 122.969 120.400 -0.021 0.000 2.469 59 K HA 0.069 4.390 4.320 0.001 0.000 0.204 59 K C 0.121 176.681 176.600 -0.066 0.000 1.047 59 K CA -0.446 55.848 56.287 0.010 0.000 1.072 59 K CB 0.248 32.812 32.500 0.107 0.000 0.863 59 K HN 0.106 8.343 8.250 -0.022 0.000 0.530 60 K N -1.192 119.150 120.400 -0.095 0.000 1.965 60 K HA -0.214 4.018 4.320 -0.147 0.000 0.214 60 K C 0.740 177.189 176.600 -0.251 0.000 1.046 60 K CA 2.245 58.428 56.287 -0.174 0.000 0.944 60 K CB 0.222 32.606 32.500 -0.194 0.000 0.726 60 K HN -0.266 7.886 8.250 -0.066 0.058 0.441 61 H N -0.146 118.857 119.070 -0.111 0.000 2.640 61 H HA 0.165 4.659 4.556 -0.102 0.000 0.297 61 H C -0.933 174.214 175.328 -0.303 0.000 1.073 61 H CA -0.770 55.196 56.048 -0.137 0.000 1.305 61 H CB 0.165 29.898 29.762 -0.048 0.000 1.404 61 H HN 0.027 8.266 8.280 -0.068 0.000 0.459 62 K N 3.152 123.417 120.400 -0.225 0.000 2.385 62 K HA 0.229 4.195 4.320 -0.590 0.000 0.248 62 K C -2.523 173.948 176.600 -0.214 0.000 0.955 62 K CA -1.642 54.329 56.287 -0.526 0.000 0.816 62 K CB 2.093 33.833 32.500 -1.266 0.000 1.250 62 K HN 0.151 8.337 8.250 -0.106 0.000 0.434 63 L N -0.003 121.117 121.223 -0.173 0.000 2.350 63 L HA 0.486 4.758 4.340 -0.114 0.000 0.260 63 L C -2.173 174.562 176.870 -0.225 0.000 1.015 63 L CA -0.948 53.804 54.840 -0.147 0.000 0.821 63 L CB 3.610 45.574 42.059 -0.158 0.000 1.370 63 L HN 0.123 8.200 8.230 -0.254 0.000 0.416 64 E N -0.216 119.827 120.200 -0.261 0.000 2.449 64 E HA 0.270 4.533 4.350 -0.244 -0.060 0.278 64 E C -1.766 174.746 176.600 -0.146 0.000 0.992 64 E CA -2.128 54.160 56.400 -0.186 0.000 0.807 64 E CB 3.399 33.111 29.700 0.021 0.000 1.350 64 E HN -0.055 8.169 8.360 -0.225 0.000 0.462 65 T N -2.100 112.406 114.554 -0.080 0.000 2.912 65 T HA 0.205 4.767 4.350 0.353 0.000 0.280 65 T C 0.112 174.847 174.700 0.058 0.000 0.989 65 T CA -1.146 60.982 62.100 0.048 0.000 0.995 65 T CB 1.478 70.141 68.868 -0.341 0.000 1.077 65 T HN -0.091 8.076 8.240 -0.121 0.000 0.531 66 K N -0.144 120.348 120.400 0.152 0.000 2.185 66 K HA -0.116 4.245 4.320 0.067 0.000 0.245 66 K C -0.969 175.783 176.600 0.253 0.000 1.035 66 K CA 0.550 56.931 56.287 0.158 0.000 0.847 66 K CB -0.121 32.478 32.500 0.165 0.000 1.056 66 K HN 0.063 8.431 8.250 0.197 0.000 0.518 67 V N -0.677 119.337 119.914 0.166 0.000 2.487 67 V HA 0.240 4.591 4.120 0.385 0.000 0.298 67 V C -0.399 175.789 176.094 0.156 0.000 1.028 67 V CA -1.143 61.279 62.300 0.203 0.000 0.860 67 V CB 1.765 33.602 31.823 0.023 0.000 0.991 67 V HN 0.053 8.291 8.190 0.081 0.000 0.427 68 K N 8.097 128.611 120.400 0.191 0.000 2.293 68 K HA 0.338 4.692 4.320 0.057 0.000 0.267 68 K C -0.992 175.657 176.600 0.082 0.000 1.010 68 K CA -2.157 54.181 56.287 0.085 0.000 0.875 68 K CB 0.775 33.278 32.500 0.005 0.000 1.106 68 K HN -0.077 8.351 8.250 0.296 0.000 0.450 69 R N 2.773 123.307 120.500 0.056 0.000 2.641 69 R HA -0.056 4.532 4.340 0.078 -0.201 0.269 69 R C 0.513 176.842 176.300 0.049 0.000 1.074 69 R CA -1.018 55.116 56.100 0.057 0.000 1.133 69 R CB 0.158 30.483 30.300 0.041 0.000 1.029 69 R HN 0.383 8.678 8.270 0.041 0.000 0.488 70 K N -2.255 118.180 120.400 0.057 0.000 3.311 70 K HA -0.418 3.936 4.320 0.058 0.000 0.270 70 K C -1.609 175.013 176.600 0.036 0.000 0.927 70 K CA 1.684 58.001 56.287 0.050 0.000 0.706 70 K CB -2.395 30.133 32.500 0.045 0.000 1.418 70 K HN 0.287 8.770 8.250 0.067 -0.193 0.459 71 N N -2.272 116.450 118.700 0.037 0.000 2.549 71 N HA 0.228 4.972 4.740 0.006 0.000 0.290 71 N C -1.065 174.451 175.510 0.010 0.000 1.122 71 N CA 0.154 53.210 53.050 0.009 0.000 0.885 71 N CB 2.396 40.870 38.487 -0.021 0.000 1.455 71 N HN -0.314 8.103 8.380 0.054 -0.004 0.521 72 L N 0.518 121.745 121.223 0.008 0.000 2.408 72 L HA 0.065 4.429 4.340 0.039 0.000 0.215 72 L C -0.469 176.397 176.870 -0.008 0.000 1.081 72 L CA 1.020 55.871 54.840 0.019 0.000 0.840 72 L CB 0.325 42.402 42.059 0.030 0.000 1.002 72 L HN 0.145 8.379 8.230 0.006 0.000 0.468 73 N N -3.806 114.872 118.700 -0.036 0.000 2.598 73 N HA 0.378 5.250 4.740 -0.043 -0.157 0.309 73 N C -1.912 173.524 175.510 -0.123 0.000 1.645 73 N CA -1.938 51.081 53.050 -0.052 0.000 0.936 73 N CB -0.382 38.101 38.487 -0.007 0.000 1.323 73 N HN -0.404 7.958 8.380 -0.029 0.000 0.497 74 P HA 0.065 4.375 4.420 -0.182 0.000 0.272 74 P C -1.706 175.272 177.300 -0.536 0.000 1.223 74 P CA -0.486 62.387 63.100 -0.380 0.000 0.784 74 P CB 0.661 32.046 31.700 -0.525 0.000 0.923 75 H N -1.875 116.928 119.070 -0.445 0.000 2.541 75 H HA 0.294 4.677 4.556 -0.288 0.000 0.316 75 H C -0.975 174.207 175.328 -0.244 0.000 1.043 75 H CA -1.756 54.114 56.048 -0.297 0.000 1.232 75 H CB 1.236 30.931 29.762 -0.111 0.000 1.406 75 H HN 0.163 8.393 8.280 -0.083 0.000 0.469 76 W N 3.485 124.742 121.300 -0.071 0.000 2.525 76 W HA -0.150 4.390 4.660 -0.200 0.000 0.288 76 W C -0.170 176.295 176.519 -0.091 0.000 1.200 76 W CA 0.675 57.956 57.345 -0.106 0.000 1.349 76 W CB 0.409 29.884 29.460 0.026 0.000 1.102 76 W HN 0.430 8.632 8.180 0.037 0.000 0.558 77 N N -2.716 116.132 118.700 0.247 0.000 2.685 77 N HA -0.413 4.477 4.740 0.173 -0.046 0.251 77 N C -0.701 174.849 175.510 0.066 0.000 1.020 77 N CA 1.208 54.357 53.050 0.164 0.000 0.762 77 N CB -0.503 38.097 38.487 0.188 0.000 0.958 77 N HN -0.268 8.199 8.380 0.321 0.106 0.539 78 E N -3.245 116.980 120.200 0.040 0.000 2.318 78 E HA 0.121 4.361 4.350 -0.183 0.000 0.265 78 E C -0.969 175.435 176.600 -0.326 0.000 1.069 78 E CA -0.535 55.743 56.400 -0.204 0.000 0.893 78 E CB 2.087 31.580 29.700 -0.344 0.000 1.076 78 E HN -0.708 7.721 8.360 0.167 0.032 0.414 79 T N 2.357 116.613 114.554 -0.498 0.000 2.815 79 T HA 0.244 4.467 4.350 -0.212 0.000 0.289 79 T C -0.722 173.642 174.700 -0.560 0.000 1.000 79 T CA -0.690 61.187 62.100 -0.370 0.000 0.958 79 T CB 0.414 69.176 68.868 -0.177 0.000 0.944 79 T HN 0.093 8.023 8.240 -0.516 0.000 0.442 80 F N 6.179 126.054 119.950 -0.124 0.000 2.509 80 F HA 0.254 4.631 4.527 -0.250 0.000 0.334 80 F C -1.965 173.655 175.800 -0.300 0.000 1.060 80 F CA -0.822 57.019 58.000 -0.265 0.000 0.997 80 F CB 2.799 41.571 39.000 -0.380 0.000 1.271 80 F HN -0.303 7.998 8.300 0.001 0.000 0.488 81 L N -1.485 119.589 121.223 -0.249 0.000 2.528 81 L HA 0.622 5.158 4.340 -0.121 -0.268 0.267 81 L C -0.968 175.693 176.870 -0.348 0.000 0.961 81 L CA -0.594 54.114 54.840 -0.220 0.000 0.866 81 L CB 2.582 44.573 42.059 -0.113 0.000 1.248 81 L HN 0.146 8.192 8.230 -0.305 0.000 0.404 82 F N 4.203 124.161 119.950 0.014 0.000 2.313 82 F HA 0.218 4.712 4.527 -0.055 0.000 0.369 82 F C -0.423 175.402 175.800 0.042 0.000 1.109 82 F CA -1.061 56.923 58.000 -0.027 0.000 1.132 82 F CB 0.385 39.317 39.000 -0.114 0.000 1.291 82 F HN -0.043 8.308 8.300 0.085 0.000 0.496 83 E N 3.990 124.298 120.200 0.181 0.000 2.283 83 E HA 0.010 4.473 4.350 0.188 0.000 0.271 83 E C 0.705 177.460 176.600 0.259 0.000 1.031 83 E CA -0.070 56.435 56.400 0.175 0.000 0.868 83 E CB 1.004 30.752 29.700 0.079 0.000 1.094 83 E HN 0.413 8.838 8.360 0.109 0.000 0.401 84 G N 1.598 110.548 108.800 0.250 0.000 2.140 84 G HA2 -0.377 3.648 3.960 0.108 0.000 0.211 84 G HA3 -0.377 3.713 3.960 0.217 0.000 0.211 84 G C -1.214 173.832 174.900 0.244 0.000 1.013 84 G CA 0.041 45.271 45.100 0.216 0.000 0.705 84 G HN 0.714 9.127 8.290 0.206 0.000 0.508 85 F N 0.529 120.539 119.950 0.100 0.000 2.831 85 F HA 0.332 4.879 4.527 0.033 0.000 0.346 85 F C -2.387 173.476 175.800 0.105 0.000 1.224 85 F CA -2.945 55.100 58.000 0.075 0.000 1.048 85 F CB 2.567 41.603 39.000 0.061 0.000 1.339 85 F HN -0.446 8.091 8.300 0.394 0.000 0.514 86 P HA 0.284 4.801 4.420 0.162 0.000 0.271 86 P C -0.034 177.221 177.300 -0.075 0.000 1.218 86 P CA -0.538 62.602 63.100 0.067 0.000 0.780 86 P CB 1.058 32.756 31.700 -0.003 0.000 0.901 87 Y N 5.315 125.405 120.300 -0.351 0.000 2.081 87 Y HA -0.593 3.297 4.550 -1.100 0.000 0.280 87 Y C 0.775 176.466 175.900 -0.348 0.000 1.163 87 Y CA 5.326 63.025 58.100 -0.668 0.000 1.135 87 Y CB 0.129 38.151 38.460 -0.730 0.000 0.970 87 Y HN 0.312 8.609 8.280 0.029 0.000 0.498 88 E N -3.149 117.041 120.200 -0.016 0.000 2.284 88 E HA -0.374 3.978 4.350 0.002 0.000 0.200 88 E C 0.981 177.485 176.600 -0.160 0.000 1.008 88 E CA 2.516 58.890 56.400 -0.044 0.000 0.829 88 E CB -1.106 28.607 29.700 0.021 0.000 0.744 88 E HN 0.476 8.895 8.360 0.098 0.000 0.491 89 K N -1.770 118.527 120.400 -0.171 0.000 2.157 89 K HA -0.002 4.254 4.320 -0.107 0.000 0.207 89 K C 2.223 178.738 176.600 -0.142 0.000 1.030 89 K CA 1.358 57.573 56.287 -0.120 0.000 0.965 89 K CB 1.069 33.525 32.500 -0.074 0.000 0.877 89 K HN -0.389 7.567 8.250 -0.164 0.195 0.460 90 V N 1.683 121.504 119.914 -0.155 0.000 2.418 90 V HA -0.490 3.601 4.120 -0.048 0.000 0.258 90 V C 1.673 177.590 176.094 -0.294 0.000 1.088 90 V CA 3.445 65.628 62.300 -0.195 0.000 1.091 90 V CB 0.086 31.707 31.823 -0.337 0.000 0.669 90 V HN 0.277 8.283 8.190 -0.137 0.102 0.461 91 V N -4.104 115.544 119.914 -0.444 0.000 2.358 91 V HA -0.374 3.525 4.120 -0.368 0.000 0.246 91 V C 1.553 177.517 176.094 -0.215 0.000 1.047 91 V CA 3.587 65.647 62.300 -0.400 0.000 1.035 91 V CB -0.769 30.722 31.823 -0.554 0.000 0.658 91 V HN -0.293 7.530 8.190 -0.543 0.041 0.452 92 Q N -1.776 117.921 119.800 -0.172 0.000 2.439 92 Q HA -0.239 4.045 4.340 -0.093 0.000 0.211 92 Q C 0.485 176.436 176.000 -0.082 0.000 0.978 92 Q CA 1.331 57.072 55.803 -0.103 0.000 0.897 92 Q CB -0.115 28.576 28.738 -0.078 0.000 0.956 92 Q HN -0.163 7.889 8.270 -0.196 0.100 0.483 93 R N -2.838 117.604 120.500 -0.096 0.000 2.541 93 R HA 0.242 4.635 4.340 -0.066 -0.093 0.254 93 R C -1.006 175.239 176.300 -0.093 0.000 1.130 93 R CA -1.581 54.467 56.100 -0.087 0.000 1.152 93 R CB 1.916 32.153 30.300 -0.105 0.000 1.222 93 R HN -0.947 7.057 8.270 -0.125 0.191 0.579 94 I N -2.238 118.280 120.570 -0.086 0.000 2.569 94 I HA 0.055 4.181 4.170 -0.072 0.000 0.290 94 I C -2.157 173.922 176.117 -0.063 0.000 1.088 94 I CA -0.657 60.604 61.300 -0.065 0.000 1.047 94 I CB 4.282 42.262 38.000 -0.033 0.000 1.237 94 I HN 0.000 8.156 8.210 -0.091 0.000 0.421 95 L N 7.041 128.220 121.223 -0.072 0.000 2.369 95 L HA 0.078 4.349 4.340 -0.114 0.000 0.279 95 L C -2.349 174.482 176.870 -0.065 0.000 1.108 95 L CA -0.227 54.556 54.840 -0.095 0.000 0.852 95 L CB 0.520 42.511 42.059 -0.114 0.000 1.169 95 L HN 0.644 8.745 8.230 -0.073 0.085 0.452 96 Y N 8.994 129.192 120.300 -0.170 0.000 2.328 96 Y HA 0.606 5.253 4.550 -0.157 -0.191 0.337 96 Y C -1.918 173.868 175.900 -0.190 0.000 0.966 96 Y CA -2.242 55.767 58.100 -0.151 0.000 1.136 96 Y CB 2.601 41.008 38.460 -0.089 0.000 1.170 96 Y HN 0.014 8.314 8.280 0.033 0.000 0.470 97 L N 7.537 128.345 121.223 -0.693 0.000 2.372 97 L HA 0.567 4.897 4.340 -0.394 -0.226 0.274 97 L C -1.914 174.566 176.870 -0.651 0.000 0.988 97 L CA -1.212 53.280 54.840 -0.579 0.000 0.833 97 L CB 2.480 44.164 42.059 -0.625 0.000 1.236 97 L HN 0.418 8.154 8.230 -0.822 0.000 0.410 98 Q N 4.019 123.531 119.800 -0.480 0.000 2.330 98 Q HA 0.468 4.695 4.340 -0.413 -0.134 0.269 98 Q C -1.474 174.300 176.000 -0.376 0.000 1.022 98 Q CA -1.492 54.075 55.803 -0.393 0.000 0.796 98 Q CB 3.983 32.579 28.738 -0.237 0.000 1.271 98 Q HN 0.222 8.294 8.270 -0.330 0.000 0.450 99 V N 7.828 127.546 119.914 -0.327 0.000 2.288 99 V HA 0.372 4.347 4.120 -0.487 -0.147 0.266 99 V C -1.267 174.598 176.094 -0.381 0.000 1.048 99 V CA -1.401 60.693 62.300 -0.345 0.000 0.842 99 V CB -1.179 30.576 31.823 -0.112 0.000 1.064 99 V HN 0.245 8.279 8.190 -0.259 0.000 0.472 100 L N 7.323 128.089 121.223 -0.762 0.000 2.332 100 L HA 0.334 4.523 4.340 -0.252 0.000 0.269 100 L C -1.279 175.432 176.870 -0.265 0.000 1.016 100 L CA -1.635 52.896 54.840 -0.516 0.000 0.809 100 L CB 2.655 44.436 42.059 -0.462 0.000 1.280 100 L HN 0.364 7.783 8.230 -1.351 0.000 0.447 101 D N -1.910 118.521 120.400 0.052 0.000 2.427 101 D HA 0.166 5.121 4.640 0.308 -0.130 0.226 101 D C -0.403 176.084 176.300 0.312 0.000 1.076 101 D CA -1.579 52.553 54.000 0.221 0.000 0.849 101 D CB 0.306 41.181 40.800 0.125 0.000 1.052 101 D HN -0.192 8.189 8.370 0.018 0.000 0.515 102 Y N 5.836 126.351 120.300 0.358 0.000 2.802 102 Y HA -0.325 4.348 4.550 0.205 0.000 0.351 102 Y C -1.111 174.830 175.900 0.069 0.000 1.237 102 Y CA 1.881 60.092 58.100 0.185 0.000 1.599 102 Y CB -0.031 38.461 38.460 0.054 0.000 1.214 102 Y HN -0.213 8.515 8.280 0.746 0.000 0.520 103 D N 3.344 123.708 120.400 -0.060 0.000 2.350 103 D HA 0.179 4.805 4.640 -0.024 0.000 0.238 103 D C -0.894 175.293 176.300 -0.188 0.000 0.989 103 D CA -1.811 52.143 54.000 -0.076 0.000 0.921 103 D CB 2.379 43.157 40.800 -0.036 0.000 1.297 103 D HN -0.492 7.760 8.370 -0.198 0.000 0.490 104 R N -0.292 120.033 120.500 -0.292 0.000 2.048 104 R HA -0.116 4.121 4.340 -0.170 0.000 0.221 104 R C 0.791 176.963 176.300 -0.212 0.000 1.174 104 R CA 1.264 57.182 56.100 -0.303 0.000 0.971 104 R CB -0.104 29.931 30.300 -0.443 0.000 0.863 104 R HN 0.271 8.293 8.270 -0.413 0.000 0.439 105 F N -1.995 117.966 119.950 0.018 0.000 2.043 105 F HA -0.206 4.331 4.527 0.016 0.000 0.297 105 F C 1.052 176.848 175.800 -0.008 0.000 1.118 105 F CA 1.361 59.369 58.000 0.012 0.000 1.202 105 F CB -0.669 38.344 39.000 0.022 0.000 0.965 105 F HN -0.136 7.425 8.300 -1.231 0.000 0.482 106 S N -3.188 112.601 115.700 0.149 0.000 2.585 106 S HA 0.022 4.533 4.470 0.068 0.000 0.277 106 S C 0.807 175.392 174.600 -0.024 0.000 1.241 106 S CA -1.159 57.076 58.200 0.059 0.000 1.041 106 S CB 1.255 64.488 63.200 0.055 0.000 0.987 106 S HN -0.541 7.861 8.310 0.154 0.000 0.512 107 R N 2.608 123.090 120.500 -0.029 0.000 2.088 107 R HA -0.207 4.080 4.340 -0.088 0.000 0.232 107 R C -0.244 175.988 176.300 -0.112 0.000 1.136 107 R CA 2.223 58.282 56.100 -0.069 0.000 0.926 107 R CB 0.348 30.624 30.300 -0.040 0.000 0.837 107 R HN 0.277 8.544 8.270 -0.006 0.000 0.429 108 N N -3.175 115.488 118.700 -0.063 0.000 2.648 108 N HA 0.178 4.985 4.740 -0.066 -0.107 0.272 108 N C -2.369 173.132 175.510 -0.014 0.000 1.118 108 N CA -0.229 52.794 53.050 -0.044 0.000 0.973 108 N CB 2.905 41.379 38.487 -0.022 0.000 1.565 108 N HN -0.214 8.144 8.380 -0.038 0.000 0.542 109 D N 3.251 123.650 120.400 -0.002 0.000 2.485 109 D HA 0.391 5.026 4.640 -0.008 0.000 0.229 109 D C -1.570 174.720 176.300 -0.016 0.000 1.101 109 D CA -2.535 51.463 54.000 -0.003 0.000 0.906 109 D CB 0.995 41.798 40.800 0.006 0.000 1.019 109 D HN -0.072 8.302 8.370 0.007 0.000 0.516 110 P HA 0.069 4.434 4.420 -0.092 0.000 0.269 110 P C -1.256 176.014 177.300 -0.050 0.000 1.252 110 P CA -0.279 62.787 63.100 -0.056 0.000 0.780 110 P CB 0.222 31.895 31.700 -0.044 0.000 0.829 111 I N 2.829 123.360 120.570 -0.065 0.000 2.141 111 I HA -0.198 3.956 4.170 -0.025 0.000 0.236 111 I C 0.126 176.218 176.117 -0.042 0.000 1.071 111 I CA 2.401 63.676 61.300 -0.041 0.000 1.345 111 I CB 0.660 38.641 38.000 -0.031 0.000 1.066 111 I HN -0.346 7.806 8.210 -0.095 0.000 0.406 112 G N -5.705 103.054 108.800 -0.067 0.000 2.660 112 G HA2 0.398 4.517 3.960 -0.052 0.000 0.290 112 G HA3 0.398 4.332 3.960 -0.045 -0.000 0.290 112 G C -3.410 171.414 174.900 -0.127 0.000 1.432 112 G CA -0.168 44.892 45.100 -0.067 0.000 0.807 112 G HN -0.848 7.387 8.290 -0.093 0.000 0.485 113 E N -1.763 118.351 120.200 -0.143 0.000 2.429 113 E HA 0.974 5.261 4.350 -0.361 -0.154 0.276 113 E C -1.705 174.741 176.600 -0.257 0.000 0.953 113 E CA -2.229 53.994 56.400 -0.295 0.000 0.787 113 E CB 4.183 33.677 29.700 -0.344 0.000 1.307 113 E HN -0.170 8.134 8.360 -0.094 0.000 0.458 114 V N -1.535 118.141 119.914 -0.397 0.000 2.841 114 V HA 0.354 4.402 4.120 -0.120 0.000 0.310 114 V C -1.653 174.288 176.094 -0.255 0.000 1.090 114 V CA -1.237 60.929 62.300 -0.222 0.000 0.930 114 V CB 3.522 35.288 31.823 -0.096 0.000 1.014 114 V HN 0.339 8.136 8.190 -0.655 0.000 0.425 115 S N 4.405 120.053 115.700 -0.088 0.000 2.519 115 S HA 0.630 5.246 4.470 -0.026 -0.162 0.309 115 S C -0.789 173.797 174.600 -0.023 0.000 1.100 115 S CA -1.179 57.008 58.200 -0.020 0.000 1.059 115 S CB 1.920 65.154 63.200 0.056 0.000 1.008 115 S HN 0.141 8.422 8.310 -0.048 0.000 0.478 116 I N 2.058 122.604 120.570 -0.040 0.000 2.586 116 I HA 0.426 4.560 4.170 -0.060 0.000 0.288 116 I C -2.497 173.576 176.117 -0.073 0.000 1.147 116 I CA -2.801 58.459 61.300 -0.068 0.000 1.047 116 I CB 4.028 41.962 38.000 -0.110 0.000 1.244 116 I HN 0.336 8.521 8.210 -0.041 0.000 0.429 117 P HA 0.176 4.557 4.420 -0.064 0.000 0.271 117 P C 0.676 177.931 177.300 -0.075 0.000 1.233 117 P CA -0.632 62.430 63.100 -0.064 0.000 0.764 117 P CB 0.222 31.893 31.700 -0.048 0.000 0.825 118 L N 2.789 123.962 121.223 -0.083 0.000 2.450 118 L HA -0.416 3.897 4.340 -0.045 0.000 0.224 118 L C 0.629 177.449 176.870 -0.083 0.000 1.149 118 L CA 2.243 57.037 54.840 -0.076 0.000 0.816 118 L CB -0.634 41.363 42.059 -0.104 0.000 0.932 118 L HN -0.303 7.872 8.230 -0.090 0.000 0.449 119 N N -3.432 115.214 118.700 -0.090 0.000 2.376 119 N HA -0.160 4.510 4.740 -0.116 0.000 0.177 119 N C 1.061 176.570 175.510 -0.000 0.000 1.024 119 N CA 1.879 54.885 53.050 -0.074 0.000 0.893 119 N CB -0.032 38.409 38.487 -0.077 0.000 0.980 119 N HN -0.230 8.017 8.380 -0.087 0.080 0.439 120 K N -1.173 119.226 120.400 -0.001 0.000 2.098 120 K HA -0.032 4.316 4.320 0.045 0.000 0.203 120 K C 0.568 177.214 176.600 0.077 0.000 1.051 120 K CA 0.461 56.767 56.287 0.032 0.000 0.957 120 K CB 0.745 33.250 32.500 0.008 0.000 0.738 120 K HN -0.337 7.752 8.250 -0.028 0.145 0.447 121 V N 1.880 121.829 119.914 0.058 0.000 2.585 121 V HA -0.105 4.175 4.120 0.266 0.000 0.296 121 V C -0.716 175.501 176.094 0.205 0.000 1.035 121 V CA 0.317 62.712 62.300 0.158 0.000 1.084 121 V CB 1.208 33.076 31.823 0.076 0.000 0.953 121 V HN -0.783 7.405 8.190 -0.003 0.000 0.483 122 D N 9.155 129.700 120.400 0.242 0.000 2.542 122 D HA -0.103 4.661 4.640 0.207 0.000 0.242 122 D C 0.701 177.150 176.300 0.248 0.000 1.207 122 D CA 1.228 55.357 54.000 0.215 0.000 1.172 122 D CB -1.595 39.305 40.800 0.167 0.000 1.126 122 D HN 0.429 8.969 8.370 0.284 0.000 0.500 123 L N 1.075 122.478 121.223 0.300 0.000 2.447 123 L HA -0.316 4.222 4.340 0.331 0.000 0.225 123 L C 1.692 178.800 176.870 0.398 0.000 1.148 123 L CA 2.106 57.171 54.840 0.376 0.000 0.808 123 L CB -0.548 41.788 42.059 0.462 0.000 0.928 123 L HN 0.134 8.510 8.230 0.289 0.027 0.448 124 T N -7.836 106.904 114.554 0.310 0.000 2.897 124 T HA -0.327 4.149 4.350 0.211 0.000 0.271 124 T C 0.319 175.093 174.700 0.124 0.000 1.084 124 T CA 1.614 63.824 62.100 0.184 0.000 1.123 124 T CB -0.069 68.844 68.868 0.077 0.000 0.865 124 T HN 0.189 8.528 8.240 0.288 0.074 0.496 125 Q N -2.453 117.438 119.800 0.151 0.000 2.575 125 Q HA 0.172 4.573 4.340 0.103 0.000 0.290 125 Q C -1.688 174.391 176.000 0.132 0.000 0.963 125 Q CA -2.044 53.826 55.803 0.111 0.000 0.783 125 Q CB 1.672 30.447 28.738 0.062 0.000 1.467 125 Q HN -0.372 7.959 8.270 0.187 0.051 0.402 126 M N 2.650 122.313 119.600 0.104 0.000 2.269 126 M HA -0.222 4.566 4.480 0.144 -0.221 0.350 126 M C -0.663 175.685 176.300 0.080 0.000 1.429 126 M CA 1.311 56.675 55.300 0.106 0.000 1.063 126 M CB 0.537 33.183 32.600 0.077 0.000 1.841 126 M HN 0.255 8.595 8.290 0.083 0.000 0.455 127 Q N 6.061 125.924 119.800 0.105 0.000 2.271 127 Q HA 0.426 4.728 4.340 -0.064 0.000 0.268 127 Q C -1.158 174.808 176.000 -0.057 0.000 1.021 127 Q CA -1.239 54.566 55.803 0.002 0.000 0.802 127 Q CB 4.035 32.803 28.738 0.051 0.000 1.282 127 Q HN 0.780 9.043 8.270 0.167 0.107 0.431 128 T N 3.817 118.219 114.554 -0.253 0.000 2.816 128 T HA 0.195 4.588 4.350 -0.165 -0.142 0.282 128 T C -0.270 174.028 174.700 -0.670 0.000 0.993 128 T CA 0.334 62.254 62.100 -0.300 0.000 0.994 128 T CB 1.081 69.819 68.868 -0.216 0.000 1.025 128 T HN 0.295 8.390 8.240 -0.242 0.000 0.529 129 F N 1.246 120.890 119.950 -0.510 0.000 2.628 129 F HA 0.169 4.578 4.527 -0.197 0.000 0.309 129 F C -2.498 172.934 175.800 -0.613 0.000 1.108 129 F CA -0.278 57.437 58.000 -0.475 0.000 0.971 129 F CB 4.567 43.226 39.000 -0.568 0.000 1.279 129 F HN -0.348 7.621 8.300 -0.551 0.000 0.441 130 W N 2.659 123.949 121.300 -0.016 0.000 2.391 130 W HA 0.264 4.913 4.660 -0.018 0.000 0.312 130 W C -0.930 175.619 176.519 0.050 0.000 1.003 130 W CA -0.880 56.463 57.345 -0.002 0.000 1.375 130 W CB 1.747 31.203 29.460 -0.008 0.000 1.253 130 W HN 0.296 8.628 8.180 0.253 0.000 0.416 131 K N 4.269 124.826 120.400 0.262 0.000 2.328 131 K HA 0.482 4.925 4.320 0.205 0.000 0.246 131 K C -1.591 175.136 176.600 0.212 0.000 0.955 131 K CA -1.984 54.433 56.287 0.217 0.000 0.817 131 K CB 3.002 35.611 32.500 0.182 0.000 1.208 131 K HN -0.422 7.940 8.250 0.187 0.000 0.432 132 D N 1.296 121.789 120.400 0.155 0.000 2.380 132 D HA 0.020 4.854 4.640 0.155 -0.101 0.230 132 D C -0.520 175.830 176.300 0.084 0.000 1.154 132 D CA -0.954 53.121 54.000 0.125 0.000 0.859 132 D CB -0.631 40.225 40.800 0.093 0.000 1.045 132 D HN 0.137 8.587 8.370 0.134 0.000 0.495 133 L N 2.560 123.830 121.223 0.079 0.000 2.949 133 L HA -0.435 3.907 4.340 0.003 0.000 0.293 133 L C 0.491 177.367 176.870 0.010 0.000 1.021 133 L CA 1.046 55.901 54.840 0.026 0.000 1.064 133 L CB -1.264 40.807 42.059 0.020 0.000 1.524 133 L HN 0.253 8.550 8.230 0.110 0.000 0.435 134 K N 3.678 124.076 120.400 -0.003 0.000 2.397 134 K HA -0.041 4.286 4.320 0.012 0.000 0.265 134 K C -1.815 174.779 176.600 -0.010 0.000 0.982 134 K CA -1.740 54.546 56.287 -0.001 0.000 0.931 134 K CB -0.344 32.154 32.500 -0.004 0.000 0.943 134 K HN -0.553 7.691 8.250 -0.011 0.000 0.501 135 P HA 0.089 4.505 4.420 -0.007 0.000 0.267 135 P C -0.800 176.496 177.300 -0.008 0.000 1.328 135 P CA 0.049 63.146 63.100 -0.005 0.000 0.990 135 P CB -0.323 31.377 31.700 0.000 0.000 1.168 136 S N 2.680 118.370 115.700 -0.016 0.000 2.595 136 S HA -0.184 4.285 4.470 -0.002 0.000 0.235 136 S C -0.052 174.542 174.600 -0.010 0.000 0.974 136 S CA 1.458 59.651 58.200 -0.012 0.000 0.942 136 S CB 0.371 63.558 63.200 -0.022 0.000 0.766 136 S HN -0.038 8.259 8.310 -0.023 0.000 0.536 137 G N 0.353 109.147 108.800 -0.010 0.000 2.770 137 G HA2 -0.165 3.790 3.960 -0.007 0.000 0.686 137 G HA3 -0.165 3.789 3.960 -0.010 0.000 0.686 137 G C -2.811 172.083 174.900 -0.011 0.000 1.180 137 G CA -1.031 44.063 45.100 -0.010 0.000 0.767 137 G HN -0.435 7.750 8.290 -0.010 0.099 0.646 138 P HA 0.142 4.557 4.420 -0.009 0.000 0.288 138 P C -0.969 176.326 177.300 -0.009 0.000 1.291 138 P CA -1.023 62.071 63.100 -0.009 0.000 0.766 138 P CB 0.890 32.586 31.700 -0.007 0.000 1.242 139 S N 0.721 116.416 115.700 -0.008 0.000 2.411 139 S HA 0.056 4.521 4.470 -0.008 0.000 0.294 139 S C 0.423 175.020 174.600 -0.006 0.000 1.115 139 S CA -0.579 57.617 58.200 -0.007 0.000 1.071 139 S CB -0.367 62.830 63.200 -0.005 0.000 0.967 139 S HN -0.159 8.146 8.310 -0.008 0.000 0.488 140 S N 5.104 120.800 115.700 -0.007 0.000 2.554 140 S HA -0.118 4.348 4.470 -0.006 0.000 0.290 140 S C 0.536 175.134 174.600 -0.004 0.000 1.309 140 S CA 0.800 58.996 58.200 -0.006 0.000 1.047 140 S CB 0.502 63.698 63.200 -0.007 0.000 0.828 140 S HN 0.424 8.729 8.310 -0.008 0.000 0.509 141 G N 0.000 108.798 108.800 -0.004 0.000 5.446 141 G HA2 0.000 nan 3.960 nan 0.000 0.244 141 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 141 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 141 G HN 0.000 8.287 8.290 -0.004 0.000 0.925