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 2jyn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTFNAETAD NLEDIEKQFA VVAVEQAETY WKLLTSVPGS KLRLTKFDDE DATA SEQUENCE IYENFMERFP EYKDVERVKK FTEEELKTKE AKERWRKFFT IFEKKIEDYN DATA SEQUENCE FGTLLRTDAS AEYGQFTTCF VVRLQFYAFE IARNKHGLND WIVGQK 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 4.522 4.480 0.070 0.000 0.227 1 M C 0.000 176.401 176.300 0.168 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.691 32.600 0.151 0.000 1.302 2 S N 4.880 120.651 115.700 0.118 0.000 2.442 2 S HA -0.201 4.318 4.470 0.080 0.000 0.236 2 S C 0.556 175.213 174.600 0.095 0.000 1.007 2 S CA 2.216 60.470 58.200 0.089 0.000 0.965 2 S CB 0.057 63.288 63.200 0.053 0.000 0.773 2 S HN 0.659 9.025 8.310 0.094 0.000 0.504 3 T N 0.653 115.286 114.554 0.131 0.000 2.867 3 T HA -0.103 4.239 4.350 -0.013 0.000 0.268 3 T C 0.122 174.786 174.700 -0.059 0.000 1.057 3 T CA 2.351 64.469 62.100 0.031 0.000 1.136 3 T CB 0.239 69.119 68.868 0.020 0.000 0.874 3 T HN -0.089 8.222 8.240 0.179 0.036 0.466 4 F N 0.545 120.500 119.950 0.008 0.000 2.403 4 F HA 0.139 4.671 4.527 0.010 0.000 0.326 4 F C -0.381 175.426 175.800 0.012 0.000 1.099 4 F CA -0.871 57.136 58.000 0.010 0.000 1.036 4 F CB 1.125 40.132 39.000 0.012 0.000 1.336 4 F HN -0.680 7.774 8.300 0.482 0.136 0.497 5 N N -0.134 118.696 118.700 0.216 0.000 2.444 5 N HA -0.157 4.636 4.740 0.089 0.000 0.255 5 N C -0.176 175.402 175.510 0.114 0.000 1.255 5 N CA 0.783 53.907 53.050 0.124 0.000 0.933 5 N CB 0.061 38.609 38.487 0.102 0.000 1.143 5 N HN 0.037 8.582 8.380 0.274 0.000 0.453 6 A N -0.511 122.357 122.820 0.079 0.000 6.702 6 A HA -0.390 3.963 4.320 0.055 0.000 0.279 6 A C -0.198 177.422 177.584 0.059 0.000 2.141 6 A CA 0.683 52.759 52.037 0.064 0.000 0.658 6 A CB -0.357 18.681 19.000 0.064 0.000 1.332 6 A HN 0.086 8.277 8.150 0.069 0.000 0.388 7 E N -4.529 115.698 120.200 0.045 0.000 3.496 7 E HA -0.302 4.065 4.350 0.029 0.000 0.300 7 E C -1.394 175.223 176.600 0.027 0.000 0.877 7 E CA 0.750 57.171 56.400 0.035 0.000 1.050 7 E CB -0.800 28.923 29.700 0.038 0.000 1.532 7 E HN 0.222 8.608 8.360 0.045 0.000 0.447 8 T N -3.121 111.448 114.554 0.025 0.000 2.738 8 T HA -0.036 4.325 4.350 0.018 0.000 0.294 8 T C -1.083 173.617 174.700 -0.000 0.000 0.914 8 T CA 0.263 62.372 62.100 0.015 0.000 1.052 8 T CB -0.250 68.628 68.868 0.017 0.000 0.897 8 T HN -0.404 7.797 8.240 0.030 0.057 0.522 9 A N 7.777 130.594 122.820 -0.004 0.000 2.545 9 A HA 0.331 4.636 4.320 -0.025 0.000 0.300 9 A C -1.222 176.352 177.584 -0.016 0.000 1.252 9 A CA -0.473 51.554 52.037 -0.017 0.000 0.753 9 A CB 1.387 20.376 19.000 -0.019 0.000 1.144 9 A HN 0.325 8.476 8.150 0.002 0.000 0.457 10 D N 3.545 123.933 120.400 -0.020 0.000 2.084 10 D HA -0.192 4.440 4.640 -0.013 0.000 0.196 10 D C -0.703 175.584 176.300 -0.022 0.000 0.985 10 D CA 1.378 55.367 54.000 -0.019 0.000 0.826 10 D CB 0.573 41.361 40.800 -0.021 0.000 0.978 10 D HN 0.463 8.819 8.370 -0.024 0.000 0.456 11 N N -6.196 112.487 118.700 -0.030 0.000 3.322 11 N HA -0.024 4.698 4.740 -0.031 0.000 0.233 11 N C -0.902 174.581 175.510 -0.045 0.000 1.399 11 N CA -0.443 52.587 53.050 -0.033 0.000 0.894 11 N CB 0.880 39.349 38.487 -0.029 0.000 1.440 11 N HN -0.728 7.632 8.380 -0.034 0.000 0.503 12 L N 0.639 121.832 121.223 -0.050 0.000 2.083 12 L HA -0.297 3.997 4.340 -0.078 0.000 0.209 12 L C 0.730 177.560 176.870 -0.067 0.000 1.083 12 L CA 3.075 57.875 54.840 -0.066 0.000 0.752 12 L CB -0.117 41.902 42.059 -0.066 0.000 0.899 12 L HN 0.485 8.688 8.230 -0.044 0.000 0.433 13 E N -0.980 119.188 120.200 -0.053 0.000 2.150 13 E HA -0.270 4.173 4.350 -0.053 -0.125 0.193 13 E C 1.970 178.543 176.600 -0.045 0.000 0.985 13 E CA 2.213 58.585 56.400 -0.048 0.000 0.814 13 E CB -1.198 28.478 29.700 -0.040 0.000 0.752 13 E HN -0.266 8.359 8.360 -0.046 -0.293 0.466 14 D N -1.157 119.216 120.400 -0.044 0.000 2.117 14 D HA -0.195 4.421 4.640 -0.040 0.000 0.198 14 D C 1.889 178.159 176.300 -0.050 0.000 0.982 14 D CA 2.972 56.947 54.000 -0.043 0.000 0.828 14 D CB -0.244 40.532 40.800 -0.039 0.000 0.967 14 D HN -0.248 7.990 8.370 -0.043 0.105 0.464 15 I N -0.920 119.613 120.570 -0.062 0.000 2.226 15 I HA -0.435 3.688 4.170 -0.079 0.000 0.245 15 I C 2.393 178.483 176.117 -0.047 0.000 1.100 15 I CA 2.846 64.098 61.300 -0.079 0.000 1.374 15 I CB -0.697 37.234 38.000 -0.116 0.000 1.057 15 I HN -0.425 7.672 8.210 -0.063 0.076 0.413 16 E N -2.051 118.125 120.200 -0.041 0.000 2.358 16 E HA -0.256 4.171 4.350 0.127 0.000 0.195 16 E C 2.428 179.044 176.600 0.027 0.000 1.010 16 E CA 2.390 58.804 56.400 0.025 0.000 0.856 16 E CB -0.521 29.155 29.700 -0.040 0.000 0.795 16 E HN 0.025 8.272 8.360 -0.061 0.076 0.504 17 K N 0.895 121.285 120.400 -0.017 0.000 1.980 17 K HA -0.316 3.978 4.320 -0.044 0.000 0.208 17 K C 2.077 178.648 176.600 -0.049 0.000 1.043 17 K CA 3.368 59.632 56.287 -0.038 0.000 0.938 17 K CB -0.062 32.413 32.500 -0.041 0.000 0.724 17 K HN -0.278 7.795 8.250 -0.028 0.160 0.438 18 Q N -2.232 117.537 119.800 -0.051 0.000 2.170 18 Q HA -0.303 3.979 4.340 -0.098 0.000 0.203 18 Q C 2.537 178.480 176.000 -0.095 0.000 0.976 18 Q CA 2.660 58.410 55.803 -0.088 0.000 0.858 18 Q CB -0.403 28.269 28.738 -0.109 0.000 0.907 18 Q HN -0.437 7.806 8.270 -0.046 0.000 0.433 19 F N 2.565 122.401 119.950 -0.191 0.000 2.113 19 F HA -0.214 4.175 4.527 -0.231 0.000 0.297 19 F C 0.972 176.686 175.800 -0.143 0.000 1.103 19 F CA 2.082 59.966 58.000 -0.193 0.000 1.248 19 F CB 0.079 38.963 39.000 -0.194 0.000 0.999 19 F HN -0.415 7.915 8.300 0.085 0.021 0.475 20 A N -0.626 122.020 122.820 -0.290 0.000 1.877 20 A HA -0.317 3.683 4.320 -0.533 0.000 0.216 20 A C 1.752 179.185 177.584 -0.252 0.000 1.186 20 A CA 3.105 54.940 52.037 -0.336 0.000 0.620 20 A CB -0.990 17.911 19.000 -0.166 0.000 0.822 20 A HN -0.266 7.735 8.150 -0.076 0.104 0.443 21 V N -1.259 118.549 119.914 -0.176 0.000 2.295 21 V HA -0.436 3.616 4.120 -0.113 0.000 0.246 21 V C 1.328 177.334 176.094 -0.148 0.000 1.049 21 V CA 3.529 65.749 62.300 -0.133 0.000 1.024 21 V CB 0.106 31.871 31.823 -0.096 0.000 0.648 21 V HN -0.645 7.454 8.190 -0.152 0.000 0.447 22 V N -0.526 119.278 119.914 -0.184 0.000 2.515 22 V HA -0.396 3.665 4.120 -0.099 0.000 0.250 22 V C 1.253 177.236 176.094 -0.185 0.000 1.058 22 V CA 2.831 65.034 62.300 -0.161 0.000 1.064 22 V CB -0.231 31.464 31.823 -0.213 0.000 0.675 22 V HN -0.702 7.365 8.190 -0.204 0.000 0.461 23 A N -0.324 122.315 122.820 -0.301 0.000 1.855 23 A HA -0.272 3.872 4.320 -0.292 0.000 0.215 23 A C 1.804 179.264 177.584 -0.207 0.000 1.191 23 A CA 3.311 55.155 52.037 -0.320 0.000 0.613 23 A CB -0.509 18.171 19.000 -0.535 0.000 0.829 23 A HN -0.289 7.611 8.150 -0.380 0.022 0.442 24 V N -4.194 115.617 119.914 -0.172 0.000 2.407 24 V HA -0.456 3.596 4.120 -0.114 0.000 0.248 24 V C 1.858 177.889 176.094 -0.105 0.000 1.055 24 V CA 3.777 66.005 62.300 -0.119 0.000 1.049 24 V CB -1.340 30.428 31.823 -0.091 0.000 0.662 24 V HN -0.517 7.554 8.190 -0.197 0.000 0.455 25 E N 0.063 120.206 120.200 -0.095 0.000 2.107 25 E HA -0.372 3.940 4.350 -0.064 0.000 0.191 25 E C 2.210 178.781 176.600 -0.047 0.000 0.982 25 E CA 2.854 59.215 56.400 -0.065 0.000 0.809 25 E CB -0.573 29.098 29.700 -0.049 0.000 0.756 25 E HN -0.631 7.664 8.360 -0.108 0.000 0.459 26 Q N -0.125 119.632 119.800 -0.070 0.000 2.124 26 Q HA -0.309 4.021 4.340 -0.018 0.000 0.202 26 Q C 1.927 177.911 176.000 -0.026 0.000 0.977 26 Q CA 2.747 58.508 55.803 -0.069 0.000 0.850 26 Q CB -0.653 27.980 28.738 -0.176 0.000 0.901 26 Q HN -0.265 7.945 8.270 -0.100 0.000 0.429 27 A N -0.685 122.106 122.820 -0.048 0.000 1.855 27 A HA -0.256 4.112 4.320 0.081 0.000 0.215 27 A C 1.796 179.431 177.584 0.085 0.000 1.191 27 A CA 3.034 55.086 52.037 0.025 0.000 0.613 27 A CB -0.498 18.479 19.000 -0.039 0.000 0.829 27 A HN -0.339 7.735 8.150 -0.092 0.020 0.442 28 E N -2.690 117.489 120.200 -0.034 0.000 2.268 28 E HA -0.253 4.019 4.350 -0.131 0.000 0.195 28 E C 2.330 178.963 176.600 0.055 0.000 0.995 28 E CA 2.508 58.865 56.400 -0.072 0.000 0.836 28 E CB -1.050 28.545 29.700 -0.175 0.000 0.763 28 E HN -0.429 7.889 8.360 -0.070 0.000 0.491 29 T N 4.017 118.612 114.554 0.067 0.000 2.701 29 T HA -0.357 4.025 4.350 0.053 0.000 0.263 29 T C 1.328 176.107 174.700 0.132 0.000 1.040 29 T CA 5.255 67.404 62.100 0.082 0.000 1.147 29 T CB -0.216 68.693 68.868 0.069 0.000 0.865 29 T HN -0.111 8.132 8.240 0.040 0.021 0.426 30 Y N 2.025 122.379 120.300 0.090 0.000 2.207 30 Y HA -0.413 4.201 4.550 0.106 0.000 0.287 30 Y C 1.225 177.180 175.900 0.092 0.000 1.156 30 Y CA 3.512 61.686 58.100 0.123 0.000 1.182 30 Y CB 0.070 38.657 38.460 0.212 0.000 0.979 30 Y HN -0.450 8.008 8.280 0.296 0.000 0.521 31 W N -1.794 119.485 121.300 -0.034 0.000 2.407 31 W HA -0.397 4.145 4.660 -0.197 0.000 0.305 31 W C 1.350 177.755 176.519 -0.189 0.000 1.196 31 W CA 2.809 60.068 57.345 -0.144 0.000 1.311 31 W CB 0.312 29.689 29.460 -0.139 0.000 1.135 31 W HN -0.357 7.908 8.180 0.363 0.133 0.514 32 K N 0.685 121.150 120.400 0.109 0.000 2.063 32 K HA -0.315 4.040 4.320 0.058 0.000 0.208 32 K C 2.388 178.928 176.600 -0.100 0.000 1.048 32 K CA 2.493 58.794 56.287 0.024 0.000 0.928 32 K CB -0.842 31.688 32.500 0.050 0.000 0.713 32 K HN -0.426 7.941 8.250 0.196 0.000 0.442 33 L N -2.339 118.806 121.223 -0.130 0.000 2.046 33 L HA -0.333 3.943 4.340 -0.106 0.000 0.208 33 L C 2.453 179.175 176.870 -0.246 0.000 1.077 33 L CA 2.946 57.691 54.840 -0.159 0.000 0.747 33 L CB -0.292 41.686 42.059 -0.135 0.000 0.896 33 L HN -0.226 7.946 8.230 -0.096 0.000 0.432 34 L N -1.671 119.312 121.223 -0.400 0.000 2.072 34 L HA 0.016 4.410 4.340 -0.350 -0.263 0.205 34 L C 3.184 179.827 176.870 -0.378 0.000 1.079 34 L CA 2.626 57.199 54.840 -0.444 0.000 0.752 34 L CB -0.002 41.670 42.059 -0.645 0.000 0.906 34 L HN -0.420 7.527 8.230 -0.471 0.000 0.436 35 T N -4.026 110.277 114.554 -0.418 0.000 2.897 35 T HA -0.350 3.932 4.350 -0.333 -0.133 0.271 35 T C 1.207 175.801 174.700 -0.176 0.000 1.084 35 T CA 2.729 64.642 62.100 -0.310 0.000 1.123 35 T CB 0.003 68.710 68.868 -0.268 0.000 0.865 35 T HN -0.052 7.891 8.240 -0.494 0.000 0.496 36 S N 1.066 116.673 115.700 -0.155 0.000 2.339 36 S HA 0.116 4.537 4.470 -0.081 0.000 0.213 36 S C 0.196 174.734 174.600 -0.104 0.000 1.033 36 S CA 1.983 60.121 58.200 -0.103 0.000 0.950 36 S CB 1.811 64.962 63.200 -0.082 0.000 0.893 36 S HN -0.590 7.576 8.310 -0.183 0.034 0.492 37 V N -4.502 115.339 119.914 -0.123 0.000 2.876 37 V HA 0.603 4.669 4.120 -0.090 0.000 0.312 37 V C -2.707 173.307 176.094 -0.134 0.000 1.085 37 V CA -4.220 58.016 62.300 -0.106 0.000 0.945 37 V CB 1.953 33.727 31.823 -0.081 0.000 1.017 37 V HN -0.180 7.922 8.190 -0.147 0.000 0.428 38 P HA 0.086 4.422 4.420 -0.140 0.000 0.268 38 P C 1.030 178.264 177.300 -0.109 0.000 1.205 38 P CA -0.131 62.902 63.100 -0.112 0.000 0.771 38 P CB 0.530 32.185 31.700 -0.074 0.000 0.858 39 G N 1.134 109.861 108.800 -0.121 0.000 2.535 39 G HA2 -0.342 3.544 3.960 -0.124 0.000 0.218 39 G HA3 -0.342 3.570 3.960 -0.080 0.000 0.218 39 G C 0.964 175.844 174.900 -0.033 0.000 1.122 39 G CA 1.029 46.074 45.100 -0.092 0.000 0.769 39 G HN 0.620 8.830 8.290 -0.134 0.000 0.549 40 S N -0.818 114.861 115.700 -0.036 0.000 2.359 40 S HA -0.326 4.133 4.470 -0.019 0.000 0.224 40 S C 1.139 175.723 174.600 -0.027 0.000 1.035 40 S CA 2.996 61.180 58.200 -0.027 0.000 1.018 40 S CB -0.161 63.020 63.200 -0.032 0.000 0.876 40 S HN -0.310 7.901 8.310 -0.048 0.071 0.448 41 K N -0.579 119.802 120.400 -0.032 0.000 2.365 41 K HA -0.184 4.119 4.320 -0.029 0.000 0.199 41 K C 0.198 176.785 176.600 -0.023 0.000 1.045 41 K CA 0.928 57.197 56.287 -0.030 0.000 0.962 41 K CB -0.429 32.052 32.500 -0.033 0.000 0.759 41 K HN -0.592 7.634 8.250 -0.040 0.000 0.469 42 L N 1.493 122.705 121.223 -0.017 0.000 2.485 42 L HA -0.049 4.291 4.340 -0.001 0.000 0.279 42 L C -0.473 176.409 176.870 0.021 0.000 1.124 42 L CA -0.337 54.505 54.840 0.004 0.000 0.888 42 L CB -0.781 41.282 42.059 0.007 0.000 1.217 42 L HN -0.923 7.143 8.230 -0.025 0.149 0.464 43 R N 4.088 124.591 120.500 0.005 0.000 2.267 43 R HA -0.056 4.276 4.340 -0.013 0.000 0.319 43 R C -0.142 176.161 176.300 0.006 0.000 1.067 43 R CA -0.872 55.221 56.100 -0.012 0.000 0.936 43 R CB -0.159 30.113 30.300 -0.046 0.000 1.006 43 R HN 0.118 8.385 8.270 -0.004 0.000 0.452 44 L N 4.915 126.139 121.223 0.003 0.000 2.056 44 L HA -0.170 4.277 4.340 0.177 0.000 0.207 44 L C 0.053 176.769 176.870 -0.256 0.000 1.078 44 L CA 1.901 56.748 54.840 0.011 0.000 0.749 44 L CB -0.546 41.551 42.059 0.063 0.000 0.901 44 L HN 0.646 8.874 8.230 -0.003 0.000 0.433 45 T N -8.424 105.954 114.554 -0.294 0.000 2.778 45 T HA 0.060 4.267 4.350 -0.238 0.000 0.293 45 T C -0.218 174.367 174.700 -0.191 0.000 1.144 45 T CA -1.775 60.157 62.100 -0.280 0.000 1.010 45 T CB 2.176 70.837 68.868 -0.346 0.000 1.325 45 T HN -0.684 7.432 8.240 -0.206 0.000 0.515 46 K N 0.541 120.792 120.400 -0.248 0.000 2.520 46 K HA 0.098 4.240 4.320 -0.297 0.000 0.205 46 K C -0.959 175.195 176.600 -0.744 0.000 1.035 46 K CA 0.597 56.621 56.287 -0.438 0.000 1.188 46 K CB -1.126 31.081 32.500 -0.489 0.000 0.894 46 K HN 0.313 8.446 8.250 -0.195 0.000 0.497 47 F N -2.720 117.179 119.950 -0.085 0.000 2.880 47 F HA 0.301 4.822 4.527 -0.011 0.000 0.328 47 F C -0.017 175.749 175.800 -0.057 0.000 1.146 47 F CA -1.317 56.655 58.000 -0.048 0.000 1.135 47 F CB 1.724 40.703 39.000 -0.035 0.000 1.151 47 F HN -0.639 7.493 8.300 -0.095 0.112 0.523 48 D N 1.360 121.770 120.400 0.017 0.000 2.149 48 D HA -0.381 4.234 4.640 -0.041 0.000 0.198 48 D C 1.500 177.856 176.300 0.092 0.000 0.990 48 D CA 3.708 57.709 54.000 0.002 0.000 0.839 48 D CB -0.068 40.711 40.800 -0.036 0.000 0.948 48 D HN -0.683 7.656 8.370 -0.050 0.000 0.460 49 D N -0.238 120.219 120.400 0.095 0.000 2.117 49 D HA -0.306 4.405 4.640 0.118 0.000 0.198 49 D C 1.612 178.056 176.300 0.241 0.000 0.982 49 D CA 3.231 57.313 54.000 0.136 0.000 0.828 49 D CB 0.149 40.998 40.800 0.081 0.000 0.967 49 D HN 0.255 8.639 8.370 0.060 0.022 0.464 50 E N -1.251 119.085 120.200 0.227 0.000 2.285 50 E HA -0.132 4.540 4.350 0.263 -0.164 0.194 50 E C 2.197 178.998 176.600 0.336 0.000 0.997 50 E CA 1.992 58.554 56.400 0.269 0.000 0.845 50 E CB -0.316 29.536 29.700 0.253 0.000 0.782 50 E HN -0.704 7.774 8.360 0.197 0.000 0.491 51 I N 1.246 121.965 120.570 0.249 0.000 2.252 51 I HA -0.522 3.743 4.170 0.157 0.000 0.245 51 I C 1.577 177.879 176.117 0.309 0.000 1.102 51 I CA 4.179 65.528 61.300 0.082 0.000 1.385 51 I CB -0.059 37.758 38.000 -0.305 0.000 1.064 51 I HN -0.385 7.942 8.210 0.196 0.000 0.414 52 Y N 0.644 121.083 120.300 0.232 0.000 2.128 52 Y HA -0.493 4.304 4.550 0.412 0.000 0.284 52 Y C 1.671 177.815 175.900 0.407 0.000 1.154 52 Y CA 3.605 61.910 58.100 0.341 0.000 1.149 52 Y CB -0.022 38.598 38.460 0.266 0.000 0.976 52 Y HN -0.534 7.980 8.280 0.391 0.000 0.505 53 E N -2.372 118.050 120.200 0.369 0.000 2.051 53 E HA -0.486 3.955 4.350 0.151 0.000 0.192 53 E C 2.434 179.192 176.600 0.263 0.000 0.991 53 E CA 3.353 59.907 56.400 0.256 0.000 0.799 53 E CB -0.212 29.652 29.700 0.273 0.000 0.748 53 E HN -0.639 7.998 8.360 0.462 0.000 0.449 54 N N -0.730 118.186 118.700 0.361 0.000 2.289 54 N HA -0.247 4.661 4.740 0.280 0.000 0.184 54 N C 2.099 177.990 175.510 0.634 0.000 1.016 54 N CA 3.203 56.499 53.050 0.410 0.000 0.872 54 N CB -0.016 38.695 38.487 0.374 0.000 0.973 54 N HN -0.247 8.367 8.380 0.389 0.000 0.433 55 F N 1.835 122.052 119.950 0.445 0.000 2.186 55 F HA -0.194 4.564 4.527 0.384 0.000 0.299 55 F C 1.251 177.164 175.800 0.189 0.000 1.090 55 F CA 2.291 60.423 58.000 0.221 0.000 1.307 55 F CB -0.088 38.791 39.000 -0.201 0.000 1.019 55 F HN -0.363 8.190 8.300 0.629 0.124 0.489 56 M N -3.871 115.916 119.600 0.310 0.000 2.514 56 M HA 0.172 5.033 4.480 0.304 -0.198 0.258 56 M C 1.427 177.817 176.300 0.150 0.000 1.119 56 M CA 2.454 57.885 55.300 0.218 0.000 1.111 56 M CB 0.539 33.156 32.600 0.028 0.000 1.390 56 M HN -0.599 7.757 8.290 0.260 0.091 0.475 57 E N 1.196 121.502 120.200 0.176 0.000 2.033 57 E HA -0.178 4.218 4.350 0.078 0.000 0.189 57 E C 2.216 178.866 176.600 0.083 0.000 0.979 57 E CA 2.355 58.825 56.400 0.116 0.000 0.802 57 E CB -0.304 29.466 29.700 0.117 0.000 0.763 57 E HN -0.082 8.325 8.360 0.229 0.091 0.449 58 R N -3.562 117.024 120.500 0.143 0.000 2.200 58 R HA -0.030 4.250 4.340 -0.098 0.000 0.208 58 R C 0.177 176.307 176.300 -0.284 0.000 1.033 58 R CA 0.833 56.914 56.100 -0.032 0.000 1.000 58 R CB 0.739 31.085 30.300 0.078 0.000 0.906 58 R HN -0.511 7.924 8.270 0.275 0.000 0.462 59 F N -2.628 117.308 119.950 -0.024 0.000 2.550 59 F HA 0.499 4.969 4.527 -0.094 0.000 0.348 59 F C -1.602 174.182 175.800 -0.027 0.000 1.219 59 F CA -3.423 54.521 58.000 -0.093 0.000 1.203 59 F CB 0.791 39.638 39.000 -0.255 0.000 1.436 59 F HN -0.559 7.854 8.300 0.346 0.095 0.541 60 P HA -0.005 4.517 4.420 0.023 -0.088 0.242 60 P C -0.021 177.281 177.300 0.002 0.000 1.197 60 P CA 0.720 63.837 63.100 0.027 0.000 0.765 60 P CB 0.059 31.761 31.700 0.003 0.000 0.936 61 E N -4.030 116.193 120.200 0.038 0.000 2.216 61 E HA -0.246 4.107 4.350 0.005 0.000 0.192 61 E C 0.136 176.746 176.600 0.016 0.000 0.988 61 E CA 1.549 57.968 56.400 0.031 0.000 0.834 61 E CB -1.141 28.596 29.700 0.061 0.000 0.772 61 E HN 0.269 8.599 8.360 0.069 0.072 0.479 62 Y N -0.350 119.876 120.300 -0.124 0.000 2.365 62 Y HA -0.092 4.395 4.550 -0.104 0.000 0.293 62 Y C 0.507 176.285 175.900 -0.204 0.000 1.119 62 Y CA 1.399 59.365 58.100 -0.224 0.000 1.203 62 Y CB 0.867 38.947 38.460 -0.634 0.000 1.026 62 Y HN -0.736 7.481 8.280 0.133 0.143 0.549 63 K N -2.958 116.949 120.400 -0.822 0.000 2.360 63 K HA -0.327 3.066 4.320 -1.544 0.000 0.201 63 K C -0.394 175.949 176.600 -0.429 0.000 1.046 63 K CA 1.365 57.141 56.287 -0.851 0.000 0.940 63 K CB -0.577 31.698 32.500 -0.375 0.000 0.748 63 K HN -0.274 7.697 8.250 -0.399 0.040 0.465 64 D N 0.059 120.290 120.400 -0.282 0.000 2.455 64 D HA -0.151 4.443 4.640 -0.077 0.000 0.241 64 D C 1.164 177.355 176.300 -0.182 0.000 1.138 64 D CA 1.023 54.936 54.000 -0.144 0.000 0.877 64 D CB 0.923 41.675 40.800 -0.081 0.000 1.187 64 D HN -0.505 7.666 8.370 -0.265 0.040 0.451 65 V N 4.475 124.333 119.914 -0.092 0.000 2.324 65 V HA -0.458 3.494 4.120 -0.281 0.000 0.250 65 V C 1.736 177.787 176.094 -0.071 0.000 1.060 65 V CA 4.260 66.502 62.300 -0.096 0.000 1.042 65 V CB -0.208 31.648 31.823 0.055 0.000 0.650 65 V HN 0.267 8.446 8.190 -0.018 0.000 0.450 66 E N -2.964 117.218 120.200 -0.030 0.000 2.274 66 E HA -0.296 4.058 4.350 0.007 0.000 0.194 66 E C 2.204 178.817 176.600 0.021 0.000 0.996 66 E CA 2.700 59.099 56.400 -0.001 0.000 0.840 66 E CB -0.575 29.128 29.700 0.005 0.000 0.772 66 E HN 0.488 8.817 8.360 -0.027 0.015 0.491 67 R N -3.324 117.178 120.500 0.004 0.000 2.280 67 R HA -0.014 4.403 4.340 0.128 0.000 0.195 67 R C 1.534 177.936 176.300 0.169 0.000 0.935 67 R CA 0.071 56.218 56.100 0.078 0.000 1.033 67 R CB -0.142 30.180 30.300 0.036 0.000 0.964 67 R HN -0.394 7.704 8.270 -0.047 0.143 0.489 68 V N -0.917 119.016 119.914 0.032 0.000 2.446 68 V HA -0.187 4.183 4.120 0.416 0.000 0.244 68 V C 0.956 177.189 176.094 0.232 0.000 1.039 68 V CA 3.657 66.035 62.300 0.130 0.000 1.045 68 V CB 0.412 32.053 31.823 -0.304 0.000 0.681 68 V HN -0.146 7.840 8.190 -0.087 0.152 0.459 69 K N -2.869 117.596 120.400 0.109 0.000 2.002 69 K HA -0.224 4.180 4.320 0.141 0.000 0.209 69 K C 0.133 176.779 176.600 0.075 0.000 1.048 69 K CA 2.654 59.004 56.287 0.105 0.000 0.930 69 K CB 0.174 32.708 32.500 0.057 0.000 0.714 69 K HN -0.132 8.144 8.250 0.044 0.000 0.438 70 K N -1.646 118.785 120.400 0.052 0.000 2.443 70 K HA 0.813 5.251 4.320 -0.235 -0.258 0.251 70 K C -2.087 174.535 176.600 0.036 0.000 0.972 70 K CA -1.858 54.382 56.287 -0.078 0.000 0.833 70 K CB 3.845 36.285 32.500 -0.100 0.000 1.317 70 K HN -0.875 7.428 8.250 0.088 0.000 0.441 71 F N -4.066 115.834 119.950 -0.083 0.000 2.685 71 F HA 0.382 4.921 4.527 0.019 0.000 0.315 71 F C -1.705 174.077 175.800 -0.031 0.000 1.126 71 F CA -1.517 56.451 58.000 -0.052 0.000 0.950 71 F CB 2.592 41.502 39.000 -0.150 0.000 1.360 71 F HN 0.051 7.815 8.300 -0.720 0.104 0.469 72 T N 0.488 115.188 114.554 0.244 0.000 2.950 72 T HA 0.313 4.691 4.350 0.047 0.000 0.288 72 T C 0.637 175.528 174.700 0.320 0.000 1.035 72 T CA -1.636 60.568 62.100 0.172 0.000 1.028 72 T CB 2.905 71.843 68.868 0.116 0.000 1.109 72 T HN -0.532 8.143 8.240 0.310 -0.249 0.514 73 E N 3.173 123.511 120.200 0.230 0.000 2.077 73 E HA -0.433 4.088 4.350 0.285 0.000 0.193 73 E C 1.146 177.861 176.600 0.192 0.000 0.989 73 E CA 3.604 60.140 56.400 0.226 0.000 0.800 73 E CB -0.799 29.002 29.700 0.167 0.000 0.746 73 E HN 0.648 9.103 8.360 0.158 0.000 0.452 74 E N -1.120 119.176 120.200 0.159 0.000 2.110 74 E HA -0.362 4.063 4.350 0.125 0.000 0.193 74 E C 1.297 177.985 176.600 0.147 0.000 0.988 74 E CA 2.527 59.007 56.400 0.134 0.000 0.804 74 E CB -1.216 28.548 29.700 0.106 0.000 0.745 74 E HN 0.301 8.750 8.360 0.149 0.000 0.458 75 E N -2.729 117.576 120.200 0.174 0.000 2.427 75 E HA -0.180 4.258 4.350 0.146 0.000 0.196 75 E C 0.628 177.362 176.600 0.225 0.000 1.028 75 E CA 1.477 57.985 56.400 0.181 0.000 0.864 75 E CB -0.696 29.118 29.700 0.190 0.000 0.813 75 E HN -0.149 8.299 8.360 0.189 0.025 0.514 76 L N -3.089 118.291 121.223 0.262 0.000 2.298 76 L HA -0.003 4.627 4.340 0.484 0.000 0.209 76 L C 0.935 177.972 176.870 0.278 0.000 1.084 76 L CA 1.279 56.333 54.840 0.357 0.000 0.816 76 L CB 0.530 42.767 42.059 0.297 0.000 0.967 76 L HN -0.604 7.616 8.230 0.241 0.155 0.460 77 K N -4.472 116.045 120.400 0.195 0.000 2.487 77 K HA -0.075 4.337 4.320 0.153 0.000 0.192 77 K C 0.175 176.850 176.600 0.125 0.000 1.027 77 K CA 0.502 56.879 56.287 0.150 0.000 1.054 77 K CB 0.013 32.587 32.500 0.123 0.000 0.824 77 K HN -0.683 7.566 8.250 0.188 0.113 0.510 78 T N 0.717 115.348 114.554 0.128 0.000 2.913 78 T HA -0.053 4.347 4.350 0.083 0.000 0.297 78 T C 0.756 175.512 174.700 0.093 0.000 1.029 78 T CA -0.823 61.335 62.100 0.096 0.000 1.104 78 T CB 1.602 70.521 68.868 0.084 0.000 0.964 78 T HN -0.800 7.464 8.240 0.149 0.065 0.532 79 K N 7.493 127.935 120.400 0.071 0.000 2.044 79 K HA -0.412 3.953 4.320 0.074 0.000 0.210 79 K C 1.486 178.119 176.600 0.056 0.000 1.049 79 K CA 3.964 60.289 56.287 0.063 0.000 0.927 79 K CB -0.092 32.436 32.500 0.045 0.000 0.713 79 K HN 0.658 8.945 8.250 0.062 0.000 0.443 80 E N -1.769 118.453 120.200 0.038 0.000 2.058 80 E HA -0.315 4.036 4.350 0.002 0.000 0.194 80 E C 2.337 178.932 176.600 -0.007 0.000 0.997 80 E CA 2.859 59.265 56.400 0.010 0.000 0.801 80 E CB -0.765 28.936 29.700 0.002 0.000 0.746 80 E HN -0.298 8.086 8.360 0.040 0.000 0.450 81 A N -0.475 122.354 122.820 0.014 0.000 1.898 81 A HA -0.216 4.006 4.320 -0.163 0.000 0.216 81 A C 2.140 179.711 177.584 -0.022 0.000 1.181 81 A CA 2.874 54.878 52.037 -0.054 0.000 0.620 81 A CB -0.723 18.321 19.000 0.073 0.000 0.819 81 A HN -0.530 7.650 8.150 0.049 0.000 0.442 82 K N -1.399 119.105 120.400 0.173 0.000 2.032 82 K HA -0.413 4.201 4.320 0.489 0.000 0.209 82 K C 2.775 179.508 176.600 0.222 0.000 1.048 82 K CA 3.740 60.195 56.287 0.279 0.000 0.927 82 K CB -0.153 32.464 32.500 0.195 0.000 0.712 82 K HN -0.276 8.062 8.250 0.148 0.000 0.441 83 E N -1.009 119.265 120.200 0.123 0.000 2.058 83 E HA -0.369 4.057 4.350 0.127 0.000 0.194 83 E C 2.501 179.160 176.600 0.098 0.000 0.997 83 E CA 3.066 59.526 56.400 0.100 0.000 0.801 83 E CB -0.295 29.435 29.700 0.049 0.000 0.746 83 E HN -0.214 8.203 8.360 0.095 0.000 0.450 84 R N -0.942 119.563 120.500 0.008 0.000 2.127 84 R HA -0.340 3.973 4.340 -0.044 0.000 0.238 84 R C 2.749 179.136 176.300 0.145 0.000 1.134 84 R CA 3.204 59.281 56.100 -0.040 0.000 0.975 84 R CB -0.247 29.939 30.300 -0.190 0.000 0.865 84 R HN -0.267 7.922 8.270 -0.027 0.065 0.447 85 W N -2.835 118.646 121.300 0.302 0.000 2.467 85 W HA -0.241 4.647 4.660 0.381 0.000 0.275 85 W C 1.840 178.576 176.519 0.361 0.000 1.239 85 W CA 1.521 59.055 57.345 0.315 0.000 1.266 85 W CB -0.201 29.375 29.460 0.193 0.000 1.112 85 W HN 0.142 8.272 8.180 0.098 0.108 0.576 86 R N -0.053 120.732 120.500 0.474 0.000 2.073 86 R HA -0.302 4.346 4.340 0.513 0.000 0.229 86 R C 1.850 178.359 176.300 0.348 0.000 1.120 86 R CA 3.300 59.652 56.100 0.420 0.000 0.967 86 R CB -0.361 30.113 30.300 0.289 0.000 0.862 86 R HN -0.402 7.983 8.270 0.391 0.119 0.436 87 K N -0.618 119.925 120.400 0.239 0.000 2.097 87 K HA -0.242 4.113 4.320 0.057 0.000 0.206 87 K C 2.677 179.391 176.600 0.191 0.000 1.049 87 K CA 2.842 59.209 56.287 0.134 0.000 0.933 87 K CB -0.688 31.849 32.500 0.061 0.000 0.717 87 K HN -0.005 8.377 8.250 0.220 0.000 0.442 88 F N 0.702 120.770 119.950 0.197 0.000 2.186 88 F HA -0.302 4.329 4.527 0.173 0.000 0.299 88 F C 1.315 177.290 175.800 0.291 0.000 1.090 88 F CA 2.149 60.320 58.000 0.284 0.000 1.307 88 F CB 0.124 39.423 39.000 0.500 0.000 1.019 88 F HN -0.349 8.174 8.300 0.534 0.097 0.489 89 F N 0.328 120.415 119.950 0.227 0.000 2.102 89 F HA -0.404 4.163 4.527 0.067 0.000 0.298 89 F C 1.052 176.776 175.800 -0.126 0.000 1.105 89 F CA 2.666 60.680 58.000 0.023 0.000 1.239 89 F CB 0.263 39.233 39.000 -0.050 0.000 0.991 89 F HN -0.240 8.247 8.300 0.609 0.178 0.474 90 T N -2.197 112.008 114.554 -0.581 0.000 2.977 90 T HA -0.318 3.508 4.350 -1.153 -0.167 0.271 90 T C 1.491 175.876 174.700 -0.526 0.000 1.105 90 T CA 2.583 64.261 62.100 -0.704 0.000 1.116 90 T CB -0.775 67.873 68.868 -0.368 0.000 0.878 90 T HN -0.156 7.902 8.240 -0.172 0.078 0.509 91 I N 0.142 120.404 120.570 -0.513 0.000 2.233 91 I HA -0.298 3.564 4.170 -0.512 0.000 0.243 91 I C 0.920 176.590 176.117 -0.745 0.000 1.093 91 I CA 3.084 63.971 61.300 -0.689 0.000 1.380 91 I CB 0.432 37.824 38.000 -1.014 0.000 1.067 91 I HN -0.760 7.156 8.210 -0.425 0.039 0.413 92 F N -2.778 116.953 119.950 -0.364 0.000 2.664 92 F HA 0.152 4.475 4.527 -0.341 0.000 0.303 92 F C 0.609 176.232 175.800 -0.295 0.000 1.092 92 F CA -0.622 57.182 58.000 -0.326 0.000 1.305 92 F CB -0.702 38.126 39.000 -0.286 0.000 1.054 92 F HN -0.518 7.381 8.300 -0.491 0.107 0.565 93 E N -0.008 119.991 120.200 -0.334 0.000 2.338 93 E HA -0.230 4.045 4.350 -0.124 0.000 0.197 93 E C 0.836 177.327 176.600 -0.180 0.000 1.007 93 E CA 2.198 58.399 56.400 -0.331 0.000 0.849 93 E CB -0.789 28.464 29.700 -0.744 0.000 0.774 93 E HN -0.179 7.812 8.360 -0.517 0.059 0.506 94 K N -2.956 117.316 120.400 -0.213 0.000 2.418 94 K HA -0.068 4.171 4.320 -0.134 0.000 0.195 94 K C 0.659 177.147 176.600 -0.187 0.000 1.035 94 K CA 1.059 57.240 56.287 -0.176 0.000 1.003 94 K CB 0.019 32.401 32.500 -0.197 0.000 0.793 94 K HN -0.130 7.902 8.250 -0.263 0.061 0.494 95 K N -4.504 115.747 120.400 -0.249 0.000 2.826 95 K HA 0.120 4.233 4.320 -0.345 0.000 0.195 95 K C 0.140 176.594 176.600 -0.243 0.000 1.516 95 K CA 0.233 56.224 56.287 -0.492 0.000 1.213 95 K CB 2.290 34.049 32.500 -1.235 0.000 1.762 95 K HN -0.546 7.422 8.250 -0.183 0.172 0.583 96 I N 3.289 123.797 120.570 -0.104 0.000 2.281 96 I HA 0.093 4.332 4.170 0.115 0.000 0.293 96 I C -0.201 176.026 176.117 0.184 0.000 1.085 96 I CA -2.114 59.240 61.300 0.091 0.000 1.257 96 I CB -2.028 36.056 38.000 0.140 0.000 1.430 96 I HN 0.074 8.216 8.210 -0.112 0.000 0.489 97 E N 7.297 127.604 120.200 0.179 0.000 2.016 97 E HA -0.216 4.255 4.350 0.202 0.000 0.190 97 E C 0.524 177.300 176.600 0.293 0.000 0.985 97 E CA 2.754 59.278 56.400 0.205 0.000 0.802 97 E CB 0.352 30.139 29.700 0.145 0.000 0.762 97 E HN 0.152 8.604 8.360 0.155 0.000 0.448 98 D N -0.510 120.031 120.400 0.234 0.000 2.845 98 D HA 0.083 4.870 4.640 0.244 0.000 0.235 98 D C -0.392 176.057 176.300 0.248 0.000 1.158 98 D CA -0.087 54.048 54.000 0.224 0.000 0.990 98 D CB -1.744 39.102 40.800 0.077 0.000 1.094 98 D HN 0.185 8.664 8.370 0.181 0.000 0.486 99 Y N -0.808 119.589 120.300 0.161 0.000 2.263 99 Y HA -0.283 4.365 4.550 0.163 0.000 0.292 99 Y C -1.000 174.934 175.900 0.058 0.000 1.130 99 Y CA 1.476 59.657 58.100 0.135 0.000 1.179 99 Y CB -0.022 38.550 38.460 0.187 0.000 0.998 99 Y HN -0.733 7.842 8.280 0.614 0.073 0.532 100 N N -1.010 117.191 118.700 -0.832 0.000 3.114 100 N HA -0.038 4.413 4.740 -0.482 0.000 0.289 100 N C -0.969 174.405 175.510 -0.228 0.000 1.519 100 N CA -1.144 51.493 53.050 -0.688 0.000 1.026 100 N CB -0.446 37.379 38.487 -1.104 0.000 1.306 100 N HN -0.273 7.593 8.380 -0.857 0.000 0.495 101 F N 2.482 122.315 119.950 -0.194 0.000 2.582 101 F HA 0.008 4.488 4.527 -0.078 0.000 0.290 101 F C -0.780 175.005 175.800 -0.025 0.000 1.115 101 F CA 0.088 58.037 58.000 -0.086 0.000 1.445 101 F CB 1.775 40.748 39.000 -0.045 0.000 1.126 101 F HN -0.826 7.455 8.300 0.062 0.055 0.574 102 G N -1.103 107.747 108.800 0.083 0.000 3.439 102 G HA2 -0.307 3.905 3.960 0.420 0.000 0.686 102 G HA3 -0.307 3.896 3.960 0.406 0.000 0.686 102 G C -1.135 173.806 174.900 0.068 0.000 1.075 102 G CA -0.471 44.785 45.100 0.260 0.000 0.926 102 G HN -0.339 7.992 8.290 0.068 0.000 0.485 103 T N 4.424 119.006 114.554 0.047 0.000 2.900 103 T HA 0.236 4.425 4.350 -0.268 0.000 0.303 103 T C -2.077 172.538 174.700 -0.143 0.000 1.142 103 T CA -0.704 61.268 62.100 -0.213 0.000 1.007 103 T CB 3.477 72.039 68.868 -0.509 0.000 1.156 103 T HN -0.006 8.388 8.240 0.258 0.000 0.490 104 L N 4.119 125.207 121.223 -0.225 0.000 2.264 104 L HA 0.258 4.536 4.340 -0.102 0.000 0.289 104 L C -2.420 174.417 176.870 -0.056 0.000 1.044 104 L CA -0.783 53.971 54.840 -0.143 0.000 0.807 104 L CB 0.842 42.800 42.059 -0.168 0.000 1.192 104 L HN 0.474 8.521 8.230 -0.305 0.000 0.425 105 L N 4.727 125.983 121.223 0.055 0.000 2.381 105 L HA 0.498 4.990 4.340 0.253 0.000 0.268 105 L C -2.018 174.910 176.870 0.096 0.000 0.997 105 L CA -2.361 52.598 54.840 0.199 0.000 0.818 105 L CB 4.466 46.731 42.059 0.343 0.000 1.310 105 L HN -0.033 8.206 8.230 0.014 0.000 0.416 106 R N 3.192 123.738 120.500 0.076 0.000 2.490 106 R HA 0.192 4.573 4.340 -0.051 -0.072 0.280 106 R C 0.739 176.889 176.300 -0.249 0.000 1.077 106 R CA -0.142 55.945 56.100 -0.021 0.000 1.065 106 R CB 0.327 30.680 30.300 0.088 0.000 1.003 106 R HN 0.374 8.714 8.270 0.116 0.000 0.470 107 T N -1.456 112.826 114.554 -0.454 0.000 2.708 107 T HA -0.405 2.629 4.350 -2.194 0.000 0.266 107 T C 0.184 174.362 174.700 -0.870 0.000 1.037 107 T CA 3.146 64.612 62.100 -1.056 0.000 1.146 107 T CB 0.209 68.723 68.868 -0.590 0.000 0.865 107 T HN 0.503 8.446 8.240 -0.276 0.131 0.435 108 D N 0.143 120.327 120.400 -0.361 0.000 2.256 108 D HA 0.255 4.942 4.640 -0.194 -0.164 0.246 108 D C 0.550 176.853 176.300 0.005 0.000 1.042 108 D CA -2.137 51.761 54.000 -0.170 0.000 0.841 108 D CB 2.640 43.369 40.800 -0.118 0.000 1.223 108 D HN -0.825 7.390 8.370 -0.260 0.000 0.470 109 A N 6.744 129.615 122.820 0.086 0.000 1.902 109 A HA -0.149 4.331 4.320 0.266 0.000 0.217 109 A C 0.791 178.659 177.584 0.473 0.000 1.181 109 A CA 3.321 55.514 52.037 0.260 0.000 0.623 109 A CB 0.171 19.319 19.000 0.247 0.000 0.818 109 A HN 0.259 8.327 8.150 0.045 0.109 0.443 110 S N -2.199 113.613 115.700 0.186 0.000 2.710 110 S HA 0.003 4.240 4.470 -0.387 0.000 0.224 110 S C -0.625 173.716 174.600 -0.432 0.000 0.948 110 S CA -0.534 57.521 58.200 -0.241 0.000 0.949 110 S CB -0.471 62.549 63.200 -0.300 0.000 0.778 110 S HN -0.525 8.013 8.310 0.084 -0.178 0.498 111 A N 1.027 123.839 122.820 -0.014 0.000 2.320 111 A HA 0.150 4.377 4.320 -0.155 0.000 0.334 111 A C -1.642 176.142 177.584 0.333 0.000 1.147 111 A CA -1.004 51.037 52.037 0.007 0.000 0.820 111 A CB 1.906 20.898 19.000 -0.013 0.000 1.218 111 A HN -0.653 7.381 8.150 0.148 0.205 0.482 112 E N -0.010 120.347 120.200 0.262 0.000 2.869 112 E HA -0.140 4.721 4.350 0.851 0.000 0.258 112 E C -0.137 176.551 176.600 0.146 0.000 1.354 112 E CA -1.095 55.521 56.400 0.360 0.000 1.065 112 E CB 0.414 30.150 29.700 0.061 0.000 1.215 112 E HN -0.047 8.360 8.360 0.078 0.000 0.659 113 Y N -5.390 114.912 120.300 0.003 0.000 2.830 113 Y HA 0.108 4.639 4.550 -0.032 0.000 0.371 113 Y C -0.832 175.010 175.900 -0.098 0.000 1.246 113 Y CA -2.132 55.917 58.100 -0.085 0.000 1.890 113 Y CB -1.784 36.546 38.460 -0.216 0.000 1.995 113 Y HN 0.050 8.060 8.280 -0.450 0.000 0.430 114 G N 0.540 109.280 108.800 -0.102 0.000 2.454 114 G HA2 0.247 4.132 3.960 -0.125 0.000 0.329 114 G HA3 0.247 4.241 3.960 -0.081 -0.082 0.329 114 G C -0.643 174.190 174.900 -0.113 0.000 1.177 114 G CA -2.164 42.873 45.100 -0.105 0.000 0.951 114 G HN -0.657 7.535 8.290 -0.052 0.066 0.485 115 Q N 2.108 121.796 119.800 -0.187 0.000 2.077 115 Q HA -0.430 3.721 4.340 -0.315 0.000 0.206 115 Q C 1.448 177.197 176.000 -0.418 0.000 0.989 115 Q CA 3.375 58.948 55.803 -0.382 0.000 0.853 115 Q CB 0.286 28.656 28.738 -0.615 0.000 0.907 115 Q HN 0.458 8.639 8.270 -0.149 0.000 0.418 116 F N -7.327 112.579 119.950 -0.072 0.000 2.416 116 F HA -0.095 4.399 4.527 -0.055 0.000 0.296 116 F C 1.377 177.120 175.800 -0.094 0.000 1.099 116 F CA 1.300 59.259 58.000 -0.067 0.000 1.427 116 F CB 0.099 39.067 39.000 -0.053 0.000 1.079 116 F HN -0.315 7.937 8.300 -0.080 0.000 0.536 117 T N -7.197 107.387 114.554 0.049 0.000 3.188 117 T HA 0.078 4.400 4.350 -0.046 0.000 0.250 117 T C -0.062 174.588 174.700 -0.084 0.000 1.077 117 T CA -0.650 61.435 62.100 -0.026 0.000 0.967 117 T CB 0.402 69.267 68.868 -0.004 0.000 1.006 117 T HN -0.758 7.390 8.240 0.051 0.122 0.552 118 T N -0.343 114.136 114.554 -0.125 0.000 2.903 118 T HA 0.314 4.739 4.350 -0.143 -0.161 0.299 118 T C -1.874 172.692 174.700 -0.223 0.000 1.093 118 T CA -1.179 60.819 62.100 -0.171 0.000 1.002 118 T CB 2.953 71.706 68.868 -0.192 0.000 1.127 118 T HN -0.736 7.345 8.240 -0.126 0.083 0.488 119 C N -0.837 118.352 119.300 -0.184 0.000 2.888 119 C HA 0.322 4.624 4.460 -0.262 0.000 0.308 119 C C -1.443 173.466 174.990 -0.135 0.000 1.213 119 C CA -1.816 57.121 59.018 -0.135 0.000 1.461 119 C CB 4.027 31.845 27.740 0.130 0.000 1.934 119 C HN 0.690 8.848 8.230 -0.120 0.000 0.474 120 F N 3.906 123.924 119.950 0.113 0.000 2.467 120 F HA -0.006 4.606 4.527 0.142 0.000 0.362 120 F C 0.377 176.270 175.800 0.156 0.000 1.090 120 F CA 0.784 58.896 58.000 0.188 0.000 1.202 120 F CB 0.017 39.211 39.000 0.324 0.000 1.113 120 F HN 0.130 8.454 8.300 0.039 0.000 0.541 121 V N 0.170 120.258 119.914 0.292 0.000 3.156 121 V HA 0.522 4.658 4.120 0.026 0.000 0.310 121 V C -1.879 174.269 176.094 0.090 0.000 1.234 121 V CA -2.761 59.594 62.300 0.093 0.000 1.065 121 V CB 3.270 35.088 31.823 -0.008 0.000 1.088 121 V HN 0.466 8.845 8.190 0.315 0.000 0.451 122 V N -4.600 115.283 119.914 -0.052 0.000 3.134 122 V HA 0.593 4.694 4.120 -0.032 0.000 0.313 122 V C 0.758 176.804 176.094 -0.080 0.000 1.069 122 V CA -1.781 60.472 62.300 -0.078 0.000 1.048 122 V CB 1.737 33.462 31.823 -0.163 0.000 1.119 122 V HN -0.545 7.786 8.190 -0.126 -0.216 0.461 123 R N 0.201 120.635 120.500 -0.109 0.000 2.105 123 R HA -0.242 3.882 4.340 -0.360 0.000 0.239 123 R C 2.226 178.368 176.300 -0.264 0.000 1.135 123 R CA 2.714 58.651 56.100 -0.272 0.000 0.967 123 R CB -0.753 29.427 30.300 -0.199 0.000 0.861 123 R HN 0.084 8.302 8.270 -0.087 0.000 0.442 124 L N -0.422 120.798 121.223 -0.006 0.000 2.017 124 L HA -0.305 4.130 4.340 0.157 0.000 0.208 124 L C 1.922 178.768 176.870 -0.040 0.000 1.073 124 L CA 3.455 58.347 54.840 0.086 0.000 0.745 124 L CB -1.109 41.103 42.059 0.255 0.000 0.894 124 L HN -0.311 7.916 8.230 0.029 0.020 0.432 125 Q N -1.900 117.803 119.800 -0.162 0.000 2.119 125 Q HA -0.374 3.602 4.340 -0.607 0.000 0.201 125 Q C 2.540 178.481 176.000 -0.099 0.000 0.972 125 Q CA 3.135 58.708 55.803 -0.384 0.000 0.847 125 Q CB -0.315 28.054 28.738 -0.616 0.000 0.903 125 Q HN -0.199 7.989 8.270 -0.136 0.000 0.433 126 F N 2.680 122.520 119.950 -0.184 0.000 2.026 126 F HA -0.475 4.044 4.527 -0.014 0.000 0.296 126 F C 1.254 177.037 175.800 -0.029 0.000 1.133 126 F CA 3.732 61.656 58.000 -0.128 0.000 1.188 126 F CB -0.003 38.826 39.000 -0.285 0.000 0.968 126 F HN -0.221 8.090 8.300 0.017 0.000 0.476 127 Y N -2.711 117.558 120.300 -0.052 0.000 2.128 127 Y HA -0.553 3.842 4.550 -0.259 0.000 0.284 127 Y C 2.211 178.012 175.900 -0.165 0.000 1.154 127 Y CA 2.566 60.576 58.100 -0.150 0.000 1.149 127 Y CB -1.503 36.922 38.460 -0.059 0.000 0.976 127 Y HN -0.005 8.189 8.280 -0.142 0.000 0.505 128 A N -0.498 122.272 122.820 -0.083 0.000 1.849 128 A HA -0.394 3.827 4.320 -0.165 0.000 0.217 128 A C 1.870 179.422 177.584 -0.053 0.000 1.202 128 A CA 3.159 55.001 52.037 -0.325 0.000 0.629 128 A CB -0.746 17.647 19.000 -1.011 0.000 0.834 128 A HN -0.253 7.844 8.150 -0.088 0.000 0.447 129 F N -3.147 116.839 119.950 0.060 0.000 2.186 129 F HA -0.311 4.503 4.527 0.478 0.000 0.299 129 F C 2.242 178.134 175.800 0.153 0.000 1.090 129 F CA 3.775 61.922 58.000 0.244 0.000 1.307 129 F CB -0.373 38.746 39.000 0.199 0.000 1.019 129 F HN -0.542 7.691 8.300 -0.111 0.000 0.489 130 E N 0.534 120.785 120.200 0.085 0.000 2.046 130 E HA -0.257 4.067 4.350 -0.042 0.000 0.190 130 E C 2.498 179.150 176.600 0.086 0.000 0.982 130 E CA 2.598 58.938 56.400 -0.099 0.000 0.800 130 E CB -0.494 28.803 29.700 -0.670 0.000 0.756 130 E HN -0.090 8.135 8.360 -0.021 0.122 0.449 131 I N -0.353 120.295 120.570 0.131 0.000 2.208 131 I HA -0.610 3.634 4.170 0.125 0.000 0.245 131 I C 1.889 178.185 176.117 0.298 0.000 1.097 131 I CA 4.473 65.885 61.300 0.186 0.000 1.363 131 I CB -0.313 37.808 38.000 0.201 0.000 1.051 131 I HN 0.113 8.378 8.210 0.091 0.000 0.413 132 A N 0.078 123.211 122.820 0.521 0.000 1.851 132 A HA -0.339 4.630 4.320 1.083 0.000 0.216 132 A C 2.367 180.286 177.584 0.559 0.000 1.195 132 A CA 3.054 55.547 52.037 0.761 0.000 0.622 132 A CB -0.640 18.865 19.000 0.842 0.000 0.831 132 A HN -0.544 7.894 8.150 0.481 0.000 0.444 133 R N -3.132 117.608 120.500 0.399 0.000 2.120 133 R HA -0.402 4.122 4.340 0.306 0.000 0.234 133 R C 2.242 178.702 176.300 0.267 0.000 1.123 133 R CA 3.525 59.813 56.100 0.313 0.000 0.975 133 R CB -0.260 30.202 30.300 0.271 0.000 0.866 133 R HN 0.011 8.518 8.270 0.396 0.000 0.446 134 N N -0.950 117.882 118.700 0.220 0.000 2.106 134 N HA -0.232 4.595 4.740 0.144 0.000 0.188 134 N C 1.748 177.313 175.510 0.092 0.000 1.029 134 N CA 2.765 55.902 53.050 0.145 0.000 0.848 134 N CB -0.220 38.338 38.487 0.119 0.000 1.007 134 N HN -0.092 8.315 8.380 0.230 0.111 0.423 135 K N -1.433 119.004 120.400 0.061 0.000 2.097 135 K HA -0.242 4.029 4.320 -0.082 0.000 0.205 135 K C 2.208 178.784 176.600 -0.040 0.000 1.050 135 K CA 2.610 58.856 56.287 -0.068 0.000 0.938 135 K CB 0.054 32.373 32.500 -0.301 0.000 0.718 135 K HN -0.380 7.930 8.250 0.099 0.000 0.442 136 H N -3.932 115.180 119.070 0.070 0.000 2.547 136 H HA -0.069 4.531 4.556 0.072 0.000 0.272 136 H C 0.755 176.135 175.328 0.087 0.000 0.989 136 H CA 1.585 57.688 56.048 0.092 0.000 1.214 136 H CB 0.459 30.303 29.762 0.135 0.000 1.389 136 H HN -0.426 8.056 8.280 0.337 0.000 0.577 137 G N -1.460 107.448 108.800 0.179 0.000 2.198 137 G HA2 -0.348 3.680 3.960 0.113 0.000 0.260 137 G HA3 -0.348 3.676 3.960 0.107 0.000 0.260 137 G C 0.607 175.620 174.900 0.188 0.000 1.025 137 G CA 0.977 46.161 45.100 0.140 0.000 0.769 137 G HN -0.474 7.745 8.290 0.175 0.176 0.507 138 L N -2.600 118.763 121.223 0.233 0.000 2.492 138 L HA -0.237 4.246 4.340 0.238 0.000 0.223 138 L C -0.368 176.731 176.870 0.381 0.000 1.132 138 L CA 0.864 55.862 54.840 0.264 0.000 0.850 138 L CB -0.385 41.810 42.059 0.227 0.000 0.966 138 L HN -0.043 8.304 8.230 0.248 0.031 0.454 139 N N -3.482 115.394 118.700 0.293 0.000 2.328 139 N HA 0.123 5.018 4.740 0.259 0.000 0.247 139 N C -0.486 175.000 175.510 -0.039 0.000 1.165 139 N CA 0.055 53.209 53.050 0.174 0.000 0.873 139 N CB 0.349 38.960 38.487 0.206 0.000 1.125 139 N HN -0.717 7.764 8.380 0.234 0.039 0.513 140 D N 1.711 122.171 120.400 0.101 0.000 2.149 140 D HA -0.277 4.337 4.640 -0.043 0.000 0.201 140 D C 1.274 177.554 176.300 -0.033 0.000 0.972 140 D CA 3.513 57.528 54.000 0.025 0.000 0.835 140 D CB 0.340 41.196 40.800 0.094 0.000 0.966 140 D HN -0.533 7.824 8.370 0.241 0.157 0.476 141 W N -3.932 117.350 121.300 -0.030 0.000 2.387 141 W HA -0.176 4.461 4.660 -0.037 0.000 0.272 141 W C 0.552 176.995 176.519 -0.127 0.000 1.224 141 W CA 1.376 58.695 57.345 -0.044 0.000 1.210 141 W CB -1.243 28.218 29.460 0.003 0.000 1.125 141 W HN -0.120 8.332 8.180 0.453 0.000 0.572 142 I N -0.628 119.382 120.570 -0.932 0.000 2.315 142 I HA -0.336 3.054 4.170 -1.299 0.000 0.248 142 I C 1.843 177.561 176.117 -0.666 0.000 1.117 142 I CA 2.644 63.265 61.300 -1.131 0.000 1.404 142 I CB -0.452 36.730 38.000 -1.363 0.000 1.071 142 I HN -0.759 6.788 8.210 -1.031 0.045 0.419 143 V N -1.484 118.173 119.914 -0.427 0.000 2.970 143 V HA 0.013 4.090 4.120 -0.303 -0.138 0.260 143 V C 0.912 176.908 176.094 -0.162 0.000 1.100 143 V CA 2.070 64.209 62.300 -0.270 0.000 1.122 143 V CB -0.299 31.408 31.823 -0.194 0.000 0.721 143 V HN -0.519 7.427 8.190 -0.406 0.000 0.483 144 G N -2.167 106.562 108.800 -0.117 0.000 3.233 144 G HA2 0.032 3.979 3.960 -0.022 0.000 0.234 144 G HA3 0.032 4.010 3.960 0.029 0.000 0.234 144 G C -0.370 174.538 174.900 0.012 0.000 1.137 144 G CA -0.119 44.969 45.100 -0.020 0.000 0.763 144 G HN -0.518 7.497 8.290 -0.151 0.184 0.549 145 Q N 0.650 120.422 119.800 -0.047 0.000 2.397 145 Q HA 0.078 4.500 4.340 0.138 0.000 0.193 145 Q C -0.924 175.109 176.000 0.056 0.000 1.083 145 Q CA -0.112 55.719 55.803 0.046 0.000 1.108 145 Q CB 1.053 29.795 28.738 0.007 0.000 1.172 145 Q HN -0.593 7.391 8.270 -0.172 0.182 0.617 146 K N 0.000 120.476 120.400 0.127 0.000 2.780 146 K HA 0.000 4.363 4.320 0.072 0.000 0.191 146 K CA 0.000 56.351 56.287 0.106 0.000 0.838 146 K CB 0.000 32.549 32.500 0.082 0.000 1.064 146 K HN 0.000 8.370 8.250 0.201 0.000 0.543