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 2klo_1_A DATA FIRST_RESID 1 DATA SEQUENCE PAASPSALKG VSQALLERIR AKEVQKQLAR MTRCPEQELR LQRLERLPEL DATA SEQUENCE ARVLRNVFVS ERKPALTMEV VCARMVDSCQ TALSPGEMEK HLVLLAELLP DATA SEQUENCE DWLSLHRIRT DTYVKLDKAV DLAGLTARLA HHVHAEGL 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 A N 0.614 123.434 122.820 -0.000 0.000 2.602 2 A HA 1.017 5.337 4.320 -0.000 0.000 0.290 2 A C -1.974 175.610 177.584 -0.000 0.000 1.114 2 A CA -0.148 51.889 52.037 -0.000 0.000 0.683 2 A CB 1.930 20.930 19.000 -0.000 0.000 1.281 2 A HN 1.111 9.261 8.150 -0.000 0.000 0.416 3 A N -0.347 122.473 122.820 -0.000 0.000 2.609 3 A HA 0.827 5.147 4.320 -0.000 0.000 0.291 3 A C -1.834 175.750 177.584 -0.000 0.000 1.096 3 A CA -0.161 51.876 52.037 -0.000 0.000 0.684 3 A CB 1.812 20.812 19.000 -0.000 0.000 1.282 3 A HN 1.427 9.577 8.150 -0.000 0.000 0.412 4 S N 0.315 116.015 115.700 -0.000 0.000 2.279 4 S HA 0.199 4.669 4.470 -0.000 0.000 0.176 4 S C -2.016 172.584 174.600 -0.000 0.000 1.554 4 S CA -1.048 57.152 58.200 -0.000 0.000 1.242 4 S CB 0.044 63.244 63.200 -0.000 0.000 1.163 4 S HN 0.006 8.316 8.310 -0.000 0.000 0.449 5 P HA 0.280 4.699 4.420 -0.000 0.000 0.274 5 P C -1.189 176.111 177.300 -0.000 0.000 1.256 5 P CA -0.242 62.858 63.100 -0.000 0.000 0.795 5 P CB 0.695 32.395 31.700 -0.000 0.000 1.038 6 S N -1.454 114.246 115.700 -0.000 0.000 2.656 6 S HA 0.725 5.195 4.470 -0.000 0.000 0.273 6 S C -1.859 172.741 174.600 -0.000 0.000 1.168 6 S CA -0.985 57.215 58.200 -0.000 0.000 0.817 6 S CB 2.392 65.592 63.200 -0.000 0.000 1.146 6 S HN 0.451 8.760 8.310 -0.000 0.000 0.475 7 A N 0.388 123.208 122.820 -0.000 0.000 2.557 7 A HA 0.751 5.071 4.320 -0.000 0.000 0.292 7 A C -2.241 175.343 177.584 -0.000 0.000 1.139 7 A CA -0.644 51.393 52.037 -0.000 0.000 0.665 7 A CB 1.327 20.327 19.000 -0.000 0.000 1.285 7 A HN 0.517 8.666 8.150 -0.000 0.000 0.433 8 L N -1.093 120.129 121.223 -0.000 0.000 2.354 8 L HA 0.633 4.972 4.340 -0.001 0.000 0.264 8 L C -0.986 175.883 176.870 -0.001 0.000 1.008 8 L CA -0.699 54.141 54.840 -0.001 0.000 0.819 8 L CB 2.883 44.942 42.059 -0.001 0.000 1.339 8 L HN 0.555 8.785 8.230 -0.000 0.000 0.420 9 K N 1.353 121.753 120.400 -0.001 0.000 3.320 9 K HA 0.220 4.540 4.320 -0.001 0.000 0.194 9 K C -0.533 176.066 176.600 -0.001 0.000 1.085 9 K CA -0.258 56.029 56.287 -0.001 0.000 0.901 9 K CB 0.723 33.223 32.500 -0.001 0.000 0.765 9 K HN 0.425 8.674 8.250 -0.001 0.000 0.480 10 G N 1.439 110.239 108.800 -0.001 0.000 2.778 10 G HA2 0.066 4.025 3.960 -0.001 0.000 0.287 10 G HA3 0.066 4.025 3.960 -0.001 0.000 0.287 10 G C -1.193 173.707 174.900 -0.001 0.000 0.747 10 G CA 0.368 45.467 45.100 -0.001 0.000 1.961 10 G HN 0.125 8.414 8.290 -0.001 0.000 0.539 11 V N 2.170 122.083 119.914 -0.001 0.000 3.147 11 V HA 0.317 4.436 4.120 -0.001 0.000 0.306 11 V C -0.163 175.931 176.094 -0.001 0.000 1.209 11 V CA -2.258 60.041 62.300 -0.001 0.000 1.023 11 V CB 2.489 34.312 31.823 -0.001 0.000 1.059 11 V HN -0.575 7.600 8.190 -0.001 0.014 0.435 12 S N 4.276 119.976 115.700 -0.001 0.000 2.711 12 S HA -0.217 4.253 4.470 -0.001 0.000 0.237 12 S C 1.210 175.809 174.600 -0.001 0.000 0.971 12 S CA 1.491 59.690 58.200 -0.001 0.000 0.964 12 S CB -0.487 62.712 63.200 -0.001 0.000 0.775 12 S HN 0.312 8.622 8.310 -0.001 0.000 0.540 13 Q N 3.524 123.324 119.800 -0.001 0.000 1.967 13 Q HA -0.282 4.057 4.340 -0.001 0.000 0.202 13 Q C 1.181 177.180 176.000 -0.001 0.000 0.985 13 Q CA 3.189 58.991 55.803 -0.001 0.000 0.839 13 Q CB -0.185 28.553 28.738 -0.001 0.000 0.906 13 Q HN -0.552 7.574 8.270 -0.001 0.144 0.423 14 A N -2.288 120.531 122.820 -0.001 0.000 2.125 14 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 14 A C 1.351 178.934 177.584 -0.001 0.000 1.156 14 A CA 2.535 54.571 52.037 -0.001 0.000 0.671 14 A CB -0.803 18.196 19.000 -0.001 0.000 0.794 14 A HN -0.029 8.120 8.150 -0.001 0.000 0.459 15 L N -2.594 118.628 121.223 -0.001 0.000 2.068 15 L HA -0.130 4.210 4.340 -0.001 0.000 0.204 15 L C 1.914 178.784 176.870 -0.001 0.000 1.076 15 L CA 2.433 57.272 54.840 -0.001 0.000 0.753 15 L CB 0.150 42.209 42.059 -0.001 0.000 0.910 15 L HN -0.378 7.679 8.230 -0.001 0.173 0.439 16 L N -1.087 120.136 121.223 -0.001 0.000 2.141 16 L HA -0.385 3.954 4.340 -0.001 0.000 0.209 16 L C 2.252 179.122 176.870 -0.001 0.000 1.094 16 L CA 2.996 57.836 54.840 -0.001 0.000 0.763 16 L CB -0.353 41.706 42.059 -0.001 0.000 0.908 16 L HN 0.047 8.276 8.230 -0.001 0.000 0.437 17 E N -1.262 118.938 120.200 -0.001 0.000 2.333 17 E HA -0.354 3.995 4.350 -0.000 0.000 0.198 17 E C 2.071 178.671 176.600 -0.001 0.000 1.007 17 E CA 2.670 59.070 56.400 -0.000 0.000 0.845 17 E CB -0.641 29.059 29.700 -0.000 0.000 0.766 17 E HN 0.211 8.570 8.360 -0.001 0.000 0.507 18 R N -1.909 118.590 120.500 -0.001 0.000 2.189 18 R HA -0.261 4.079 4.340 -0.001 0.000 0.223 18 R C 2.616 178.916 176.300 -0.001 0.000 1.092 18 R CA 2.681 58.781 56.100 -0.001 0.000 0.989 18 R CB -0.242 30.057 30.300 -0.001 0.000 0.876 18 R HN -0.771 7.335 8.270 -0.001 0.163 0.457 19 I N 1.205 121.775 120.570 -0.000 0.000 2.133 19 I HA -0.518 3.652 4.170 -0.000 0.000 0.238 19 I C 1.195 177.312 176.117 -0.000 0.000 1.074 19 I CA 4.060 65.359 61.300 -0.000 0.000 1.342 19 I CB -0.502 37.498 38.000 -0.000 0.000 1.053 19 I HN 0.339 8.391 8.210 -0.000 0.157 0.404 20 R N -0.057 120.442 120.500 -0.000 0.000 2.185 20 R HA -0.391 3.949 4.340 -0.000 0.000 0.247 20 R C 2.199 178.499 176.300 -0.000 0.000 1.159 20 R CA 3.114 59.214 56.100 -0.000 0.000 0.988 20 R CB -0.641 29.659 30.300 -0.000 0.000 0.871 20 R HN -0.067 8.202 8.270 -0.000 0.000 0.458 21 A N -1.112 121.708 122.820 -0.000 0.000 1.978 21 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 21 A C 1.220 178.804 177.584 -0.000 0.000 1.170 21 A CA 2.875 54.912 52.037 -0.000 0.000 0.636 21 A CB -0.838 18.162 19.000 -0.000 0.000 0.810 21 A HN -0.404 7.611 8.150 -0.000 0.136 0.448 22 K N -3.132 117.268 120.400 -0.000 0.000 2.360 22 K HA -0.194 4.260 4.320 -0.000 -0.134 0.201 22 K C 1.766 178.366 176.600 0.000 0.000 1.046 22 K CA 1.949 58.236 56.287 -0.000 0.000 0.945 22 K CB -0.342 32.158 32.500 -0.000 0.000 0.750 22 K HN -0.132 7.993 8.250 -0.000 0.125 0.464 23 E N -1.936 118.264 120.200 0.000 0.000 2.127 23 E HA -0.021 4.329 4.350 0.000 0.000 0.191 23 E C 2.053 178.653 176.600 0.000 0.000 0.964 23 E CA 1.400 57.800 56.400 0.000 0.000 0.832 23 E CB 0.371 30.071 29.700 0.000 0.000 0.790 23 E HN -0.392 7.799 8.360 -0.000 0.169 0.465 24 V N 0.577 120.491 119.914 0.000 0.000 2.867 24 V HA -0.313 3.991 4.120 0.000 -0.184 0.260 24 V C 1.867 177.962 176.094 0.000 0.000 1.099 24 V CA 3.523 65.823 62.300 0.000 0.000 1.122 24 V CB -0.886 30.937 31.823 -0.000 0.000 0.708 24 V HN -0.571 7.619 8.190 -0.000 0.000 0.490 25 Q N -0.022 119.778 119.800 0.000 0.000 2.181 25 Q HA -0.322 4.018 4.340 0.000 0.000 0.205 25 Q C 1.505 177.505 176.000 0.000 0.000 0.980 25 Q CA 2.860 58.663 55.803 0.000 0.000 0.862 25 Q CB -0.781 27.957 28.738 0.000 0.000 0.905 25 Q HN -0.285 7.938 8.270 0.000 0.047 0.429 26 K N -1.316 119.084 120.400 0.000 0.000 2.284 26 K HA -0.087 4.233 4.320 0.000 0.000 0.198 26 K C 1.376 177.976 176.600 0.000 0.000 1.048 26 K CA 1.749 58.036 56.287 0.000 0.000 0.987 26 K CB 0.339 32.839 32.500 0.000 0.000 0.800 26 K HN -0.445 7.779 8.250 0.000 0.027 0.486 27 Q N -1.647 118.154 119.800 0.000 0.000 1.990 27 Q HA -0.194 4.146 4.340 0.000 0.000 0.195 27 Q C 1.230 177.230 176.000 0.000 0.000 0.977 27 Q CA 2.284 58.087 55.803 0.000 0.000 0.828 27 Q CB 0.518 29.256 28.738 0.000 0.000 0.896 27 Q HN -0.470 7.696 8.270 0.000 0.104 0.447 28 L N -4.283 116.940 121.223 0.000 0.000 2.185 28 L HA 0.044 4.384 4.340 0.000 0.000 0.198 28 L C 0.062 176.932 176.870 0.000 0.000 1.079 28 L CA 0.385 55.225 54.840 0.000 0.000 0.780 28 L CB 0.857 42.916 42.059 0.000 0.000 0.955 28 L HN -0.254 7.976 8.230 0.000 0.000 0.462 29 A N -3.495 119.326 122.820 0.000 0.000 2.610 29 A HA -0.300 4.020 4.320 0.000 0.000 0.299 29 A C -0.979 176.605 177.584 0.000 0.000 1.487 29 A CA 1.025 53.062 52.037 0.000 0.000 0.743 29 A CB -1.105 17.896 19.000 0.000 0.000 1.070 29 A HN -0.358 7.793 8.150 0.000 0.000 0.439 30 R N -1.499 119.001 120.500 0.000 0.000 2.412 30 R HA 0.178 4.518 4.340 0.000 0.000 0.304 30 R C -0.299 176.001 176.300 0.000 0.000 1.066 30 R CA -1.080 55.020 56.100 0.000 0.000 0.923 30 R CB 0.354 30.654 30.300 0.000 0.000 1.156 30 R HN -0.317 7.953 8.270 0.000 0.000 0.513 31 M N -1.430 118.170 119.600 0.000 0.000 2.908 31 M HA -0.342 4.138 4.480 0.000 0.000 0.191 31 M C -1.096 175.204 176.300 -0.000 0.000 0.619 31 M CA 1.058 56.358 55.300 0.000 0.000 0.709 31 M CB -1.164 31.436 32.600 0.000 0.000 2.554 31 M HN 0.632 8.922 8.290 0.000 0.000 0.356 32 T N 2.699 117.253 114.554 -0.000 0.000 2.840 32 T HA -0.108 4.242 4.350 -0.000 0.000 0.276 32 T C -0.626 174.074 174.700 -0.000 0.000 0.912 32 T CA 0.720 62.820 62.100 -0.000 0.000 1.116 32 T CB -0.969 67.899 68.868 0.000 0.000 0.895 32 T HN -0.164 7.969 8.240 0.000 0.108 0.570 33 R N 5.133 125.633 120.500 -0.000 0.000 2.536 33 R HA 0.410 4.915 4.340 -0.000 -0.165 0.269 33 R C -2.417 173.883 176.300 -0.001 0.000 1.113 33 R CA -0.730 55.370 56.100 -0.000 0.000 0.948 33 R CB 1.532 31.832 30.300 -0.000 0.000 1.237 33 R HN -0.217 8.053 8.270 -0.000 0.000 0.441 34 C N 1.108 120.407 119.300 -0.001 0.000 3.343 34 C HA 0.352 4.811 4.460 -0.001 0.000 0.357 34 C C -1.478 173.511 174.990 -0.001 0.000 1.965 34 C CA 0.928 59.945 59.018 -0.001 0.000 1.798 34 C CB 1.341 29.080 27.740 -0.001 0.000 2.074 34 C HN 1.002 9.660 8.230 -0.001 -0.428 0.575 35 P HA -0.071 4.349 4.420 -0.001 0.000 0.221 35 P C 0.136 177.435 177.300 -0.000 0.000 1.145 35 P CA 2.322 65.422 63.100 -0.001 0.000 0.795 35 P CB -0.505 31.195 31.700 -0.000 0.000 0.775 36 E N -1.638 118.561 120.200 -0.000 0.000 2.396 36 E HA -0.252 4.098 4.350 0.000 0.000 0.200 36 E C 2.132 178.732 176.600 -0.000 0.000 1.023 36 E CA 2.572 58.972 56.400 -0.000 0.000 0.857 36 E CB -1.522 28.178 29.700 0.000 0.000 0.775 36 E HN 0.702 9.023 8.360 -0.000 0.039 0.525 37 Q N -0.638 119.161 119.800 -0.001 0.000 2.234 37 Q HA -0.388 3.951 4.340 -0.002 0.000 0.206 37 Q C 1.707 177.706 176.000 -0.002 0.000 0.980 37 Q CA 2.768 58.569 55.803 -0.002 0.000 0.869 37 Q CB -0.661 28.075 28.738 -0.003 0.000 0.912 37 Q HN -0.301 7.883 8.270 -0.001 0.085 0.436 38 E N 0.472 120.672 120.200 -0.001 0.000 2.209 38 E HA -0.342 4.007 4.350 -0.001 0.000 0.196 38 E C 2.125 178.725 176.600 0.001 0.000 0.993 38 E CA 2.400 58.800 56.400 -0.000 0.000 0.819 38 E CB -0.606 29.094 29.700 0.001 0.000 0.745 38 E HN -0.331 7.998 8.360 -0.001 0.030 0.477 39 L N -0.446 120.778 121.223 0.001 0.000 2.093 39 L HA -0.215 4.126 4.340 0.003 0.000 0.208 39 L C 2.055 178.927 176.870 0.003 0.000 1.085 39 L CA 2.698 57.540 54.840 0.002 0.000 0.755 39 L CB -0.691 41.370 42.059 0.002 0.000 0.904 39 L HN -0.088 8.008 8.230 0.001 0.134 0.435 40 R N -1.757 118.744 120.500 0.001 0.000 2.081 40 R HA -0.281 4.061 4.340 0.004 0.000 0.235 40 R C 2.756 179.056 176.300 -0.000 0.000 1.131 40 R CA 2.436 58.536 56.100 0.001 0.000 0.960 40 R CB -0.922 29.376 30.300 -0.003 0.000 0.856 40 R HN -0.394 7.756 8.270 0.000 0.120 0.436 41 L N -1.570 119.652 121.223 -0.002 0.000 2.093 41 L HA -0.278 4.057 4.340 -0.008 0.000 0.208 41 L C 2.111 178.984 176.870 0.005 0.000 1.085 41 L CA 3.002 57.840 54.840 -0.003 0.000 0.755 41 L CB -0.958 41.099 42.059 -0.004 0.000 0.904 41 L HN -0.453 7.776 8.230 -0.002 0.000 0.435 42 Q N -1.258 118.546 119.800 0.006 0.000 2.291 42 Q HA -0.222 4.124 4.340 0.011 0.000 0.205 42 Q C 2.073 178.081 176.000 0.013 0.000 0.970 42 Q CA 2.460 58.268 55.803 0.009 0.000 0.876 42 Q CB -0.371 28.371 28.738 0.006 0.000 0.935 42 Q HN 0.151 8.250 8.270 0.004 0.173 0.455 43 R N -2.000 118.508 120.500 0.014 0.000 2.066 43 R HA -0.119 4.230 4.340 0.016 0.000 0.224 43 R C 2.485 178.810 176.300 0.041 0.000 1.122 43 R CA 1.789 57.902 56.100 0.021 0.000 0.974 43 R CB 0.248 30.560 30.300 0.020 0.000 0.871 43 R HN -0.195 7.941 8.270 0.010 0.140 0.435 44 L N -1.369 119.875 121.223 0.034 0.000 2.201 44 L HA -0.126 4.257 4.340 0.071 0.000 0.212 44 L C 1.893 178.801 176.870 0.064 0.000 1.105 44 L CA 3.184 58.049 54.840 0.042 0.000 0.775 44 L CB -0.532 41.523 42.059 -0.007 0.000 0.913 44 L HN -0.131 8.110 8.230 0.018 0.000 0.440 45 E N -2.850 117.379 120.200 0.049 0.000 2.502 45 E HA -0.081 4.318 4.350 0.082 0.000 0.194 45 E C 1.216 177.857 176.600 0.068 0.000 1.062 45 E CA 0.654 57.090 56.400 0.061 0.000 0.867 45 E CB -0.873 28.851 29.700 0.039 0.000 0.888 45 E HN -0.457 7.910 8.360 0.032 0.012 0.510 46 R N -1.176 119.362 120.500 0.064 0.000 2.339 46 R HA -0.132 4.219 4.340 0.019 0.000 0.199 46 R C 1.235 177.573 176.300 0.063 0.000 1.018 46 R CA 0.785 56.902 56.100 0.028 0.000 1.036 46 R CB -0.353 29.928 30.300 -0.033 0.000 0.899 46 R HN -0.575 7.555 8.270 0.070 0.183 0.473 47 L N 1.402 122.737 121.223 0.186 0.000 1.997 47 L HA -0.236 4.476 4.340 0.621 0.000 0.227 47 L C -0.362 176.614 176.870 0.178 0.000 1.087 47 L CA 5.295 60.313 54.840 0.296 0.000 0.797 47 L CB -2.641 39.551 42.059 0.222 0.000 0.902 47 L HN -0.673 7.578 8.230 0.176 0.085 0.441 48 P HA -0.190 4.251 4.420 0.036 0.000 0.217 48 P C 1.610 178.934 177.300 0.039 0.000 1.150 48 P CA 2.738 65.866 63.100 0.047 0.000 0.832 48 P CB -0.655 31.059 31.700 0.024 0.000 0.787 49 E N -0.443 119.773 120.200 0.026 0.000 2.038 49 E HA -0.314 4.044 4.350 0.013 0.000 0.195 49 E C 2.252 178.851 176.600 -0.001 0.000 1.000 49 E CA 2.951 59.354 56.400 0.006 0.000 0.803 49 E CB -0.588 29.105 29.700 -0.012 0.000 0.750 49 E HN -0.144 8.159 8.360 0.031 0.075 0.448 50 L N -1.582 119.616 121.223 -0.042 0.000 2.012 50 L HA -0.393 3.906 4.340 -0.070 0.000 0.210 50 L C 2.330 179.242 176.870 0.071 0.000 1.073 50 L CA 3.111 57.913 54.840 -0.062 0.000 0.748 50 L CB -1.457 40.426 42.059 -0.294 0.000 0.891 50 L HN 0.238 8.432 8.230 -0.061 0.000 0.431 51 A N -1.110 121.789 122.820 0.132 0.000 1.883 51 A HA -0.407 4.121 4.320 0.347 0.000 0.217 51 A C 2.322 180.034 177.584 0.213 0.000 1.186 51 A CA 3.293 55.459 52.037 0.215 0.000 0.624 51 A CB -0.783 18.274 19.000 0.095 0.000 0.822 51 A HN -0.223 7.999 8.150 0.120 0.000 0.444 52 R N -2.154 118.411 120.500 0.109 0.000 2.073 52 R HA -0.321 4.090 4.340 0.118 0.000 0.234 52 R C 2.523 178.880 176.300 0.095 0.000 1.134 52 R CA 3.406 59.562 56.100 0.095 0.000 0.952 52 R CB -0.067 30.263 30.300 0.050 0.000 0.850 52 R HN -0.088 8.226 8.270 0.073 0.000 0.433 53 V N 0.228 120.182 119.914 0.067 0.000 2.332 53 V HA -0.433 3.719 4.120 0.053 0.000 0.248 53 V C 1.862 177.996 176.094 0.066 0.000 1.055 53 V CA 4.022 66.355 62.300 0.054 0.000 1.038 53 V CB -0.665 31.174 31.823 0.027 0.000 0.651 53 V HN 0.231 8.454 8.190 0.054 0.000 0.450 54 L N 0.564 121.825 121.223 0.062 0.000 1.990 54 L HA -0.470 3.878 4.340 0.012 0.000 0.213 54 L C 1.549 178.400 176.870 -0.031 0.000 1.072 54 L CA 3.691 58.529 54.840 -0.004 0.000 0.755 54 L CB -0.191 41.834 42.059 -0.055 0.000 0.889 54 L HN 0.527 8.695 8.230 0.076 0.107 0.432 55 R N -1.598 118.933 120.500 0.052 0.000 2.096 55 R HA -0.519 3.807 4.340 -0.024 0.000 0.240 55 R C 2.114 178.484 176.300 0.117 0.000 1.139 55 R CA 3.827 59.986 56.100 0.097 0.000 0.952 55 R CB -0.395 30.056 30.300 0.251 0.000 0.854 55 R HN -0.370 7.990 8.270 0.150 0.000 0.436 56 N N -0.348 118.417 118.700 0.107 0.000 2.069 56 N HA -0.267 4.527 4.740 0.089 0.000 0.191 56 N C 2.366 177.940 175.510 0.107 0.000 1.031 56 N CA 3.023 56.129 53.050 0.093 0.000 0.852 56 N CB -0.506 38.023 38.487 0.070 0.000 1.018 56 N HN -0.235 8.139 8.380 0.103 0.067 0.423 57 V N 0.685 120.673 119.914 0.124 0.000 2.287 57 V HA -0.572 3.603 4.120 0.093 0.000 0.248 57 V C 2.122 178.340 176.094 0.207 0.000 1.053 57 V CA 4.529 66.917 62.300 0.146 0.000 1.027 57 V CB -0.023 31.893 31.823 0.155 0.000 0.646 57 V HN 0.356 8.505 8.190 0.109 0.107 0.447 58 F N -1.306 118.625 119.950 -0.032 0.000 2.163 58 F HA -0.257 4.242 4.527 -0.046 0.000 0.297 58 F C 2.290 178.074 175.800 -0.026 0.000 1.094 58 F CA 3.034 61.006 58.000 -0.047 0.000 1.290 58 F CB -0.369 38.576 39.000 -0.090 0.000 1.017 58 F HN -0.347 8.189 8.300 0.393 0.000 0.483 59 V N -0.954 119.069 119.914 0.181 0.000 2.252 59 V HA -0.647 3.531 4.120 0.097 0.000 0.249 59 V C 2.455 178.581 176.094 0.053 0.000 1.056 59 V CA 4.650 67.011 62.300 0.101 0.000 1.022 59 V CB -0.090 31.788 31.823 0.092 0.000 0.641 59 V HN 0.298 8.611 8.190 0.205 0.000 0.445 60 S N 0.043 115.772 115.700 0.048 0.000 2.474 60 S HA -0.241 4.240 4.470 0.019 0.000 0.235 60 S C 1.192 175.790 174.600 -0.003 0.000 0.997 60 S CA 3.459 61.672 58.200 0.022 0.000 0.949 60 S CB -0.466 62.749 63.200 0.026 0.000 0.766 60 S HN 0.208 8.559 8.310 0.068 0.000 0.517 61 E N 0.151 120.337 120.200 -0.024 0.000 2.478 61 E HA -0.111 4.204 4.350 -0.058 0.000 0.198 61 E C -0.428 176.128 176.600 -0.073 0.000 1.046 61 E CA -0.008 56.348 56.400 -0.072 0.000 0.870 61 E CB -0.168 29.437 29.700 -0.158 0.000 0.818 61 E HN -0.393 7.826 8.360 -0.005 0.137 0.527 62 R N -4.811 115.662 120.500 -0.045 0.000 3.994 62 R HA -0.471 3.858 4.340 -0.019 0.000 0.403 62 R C -1.445 174.821 176.300 -0.056 0.000 1.126 62 R CA 1.633 57.711 56.100 -0.037 0.000 1.143 62 R CB -1.409 28.872 30.300 -0.032 0.000 1.695 62 R HN -0.460 7.721 8.270 -0.024 0.074 0.555 63 K N -4.029 116.313 120.400 -0.095 0.000 2.513 63 K HA 0.467 4.739 4.320 -0.080 0.000 0.251 63 K C -2.538 173.967 176.600 -0.157 0.000 0.939 63 K CA -3.066 53.148 56.287 -0.122 0.000 0.793 63 K CB 2.169 34.583 32.500 -0.143 0.000 1.241 63 K HN -0.688 7.421 8.250 -0.120 0.069 0.431 64 P HA -0.015 4.517 4.420 0.186 0.000 0.249 64 P C -2.109 175.202 177.300 0.018 0.000 1.229 64 P CA 0.363 63.491 63.100 0.046 0.000 0.788 64 P CB 0.490 32.219 31.700 0.048 0.000 1.072 65 A N -2.670 120.057 122.820 -0.154 0.000 2.422 65 A HA 0.717 5.207 4.320 -0.010 -0.176 0.302 65 A C -1.955 175.512 177.584 -0.196 0.000 1.041 65 A CA -1.477 50.484 52.037 -0.126 0.000 0.708 65 A CB 2.941 21.858 19.000 -0.138 0.000 1.257 65 A HN -0.762 7.194 8.150 -0.195 0.077 0.414 66 L N 0.930 122.076 121.223 -0.128 0.000 2.393 66 L HA 0.498 4.803 4.340 -0.058 0.000 0.260 66 L C -0.665 176.250 176.870 0.075 0.000 1.002 66 L CA -1.759 53.025 54.840 -0.094 0.000 0.818 66 L CB 4.152 46.029 42.059 -0.303 0.000 1.369 66 L HN 0.535 8.754 8.230 -0.018 0.000 0.412 67 T N 1.996 116.537 114.554 -0.022 0.000 2.900 67 T HA -0.046 4.014 4.350 -0.683 -0.119 0.307 67 T C 1.294 175.886 174.700 -0.180 0.000 1.065 67 T CA 1.159 63.059 62.100 -0.333 0.000 1.105 67 T CB 0.542 69.161 68.868 -0.416 0.000 0.979 67 T HN 0.179 8.404 8.240 -0.025 0.000 0.544 68 M N 4.079 123.557 119.600 -0.203 0.000 2.073 68 M HA -0.437 4.026 4.480 -0.029 0.000 0.258 68 M C 1.444 177.703 176.300 -0.067 0.000 1.070 68 M CA 3.499 58.747 55.300 -0.088 0.000 1.103 68 M CB -0.282 32.268 32.600 -0.084 0.000 1.321 68 M HN 0.687 8.683 8.290 -0.340 0.089 0.405 69 E N -0.983 119.158 120.200 -0.097 0.000 2.107 69 E HA -0.294 4.030 4.350 -0.043 0.000 0.191 69 E C 2.192 178.760 176.600 -0.053 0.000 0.982 69 E CA 3.127 59.487 56.400 -0.065 0.000 0.809 69 E CB -0.658 28.998 29.700 -0.072 0.000 0.756 69 E HN 0.339 8.611 8.360 -0.146 0.000 0.459 70 V N 0.208 120.078 119.914 -0.073 0.000 2.255 70 V HA -0.361 3.729 4.120 -0.050 0.000 0.247 70 V C 2.198 178.273 176.094 -0.032 0.000 1.051 70 V CA 4.051 66.316 62.300 -0.059 0.000 1.018 70 V CB -0.574 31.201 31.823 -0.080 0.000 0.641 70 V HN -0.461 7.593 8.190 -0.109 0.071 0.445 71 V N -0.280 119.626 119.914 -0.012 0.000 2.515 71 V HA -0.502 3.654 4.120 0.060 0.000 0.250 71 V C 0.958 177.082 176.094 0.051 0.000 1.058 71 V CA 3.447 65.781 62.300 0.055 0.000 1.064 71 V CB -0.203 31.704 31.823 0.140 0.000 0.675 71 V HN 0.005 8.179 8.190 -0.027 0.000 0.461 72 C N -0.080 119.234 119.300 0.024 0.000 2.442 72 C HA -0.486 3.993 4.460 0.031 0.000 0.279 72 C C 1.152 176.151 174.990 0.015 0.000 1.237 72 C CA 4.142 63.172 59.018 0.019 0.000 1.722 72 C CB -0.381 27.362 27.740 0.005 0.000 2.056 72 C HN -0.420 7.715 8.230 0.007 0.100 0.469 73 A N -0.310 122.511 122.820 0.002 0.000 1.892 73 A HA -0.405 3.915 4.320 -0.000 0.000 0.218 73 A C 2.016 179.604 177.584 0.006 0.000 1.188 73 A CA 3.401 55.438 52.037 -0.001 0.000 0.631 73 A CB -0.971 18.022 19.000 -0.012 0.000 0.822 73 A HN 0.627 8.665 8.150 -0.007 0.108 0.447 74 R N -3.758 116.749 120.500 0.011 0.000 2.096 74 R HA -0.251 4.097 4.340 0.013 0.000 0.235 74 R C 1.804 178.123 176.300 0.032 0.000 1.127 74 R CA 2.351 58.464 56.100 0.021 0.000 0.968 74 R CB -0.329 29.991 30.300 0.033 0.000 0.861 74 R HN -0.088 8.182 8.270 0.007 0.004 0.440 75 M N -1.997 117.625 119.600 0.036 0.000 2.191 75 M HA -0.067 4.433 4.480 0.033 0.000 0.262 75 M C 2.221 178.534 176.300 0.021 0.000 1.083 75 M CA 2.341 57.661 55.300 0.034 0.000 1.154 75 M CB 0.637 33.263 32.600 0.043 0.000 1.344 75 M HN -0.620 7.554 8.290 0.037 0.137 0.431 76 V N 1.647 121.573 119.914 0.019 0.000 2.380 76 V HA -0.533 3.597 4.120 0.016 0.000 0.251 76 V C 0.953 177.052 176.094 0.009 0.000 1.063 76 V CA 4.286 66.594 62.300 0.014 0.000 1.055 76 V CB 0.087 31.918 31.823 0.012 0.000 0.657 76 V HN 0.479 8.682 8.190 0.021 0.000 0.455 77 D N -1.191 119.214 120.400 0.008 0.000 2.265 77 D HA -0.312 4.330 4.640 0.004 0.000 0.208 77 D C 1.814 178.117 176.300 0.004 0.000 0.977 77 D CA 2.859 56.862 54.000 0.005 0.000 0.871 77 D CB -0.109 40.694 40.800 0.005 0.000 0.925 77 D HN -0.209 8.161 8.370 0.010 0.005 0.485 78 S N -0.496 115.207 115.700 0.005 0.000 2.547 78 S HA -0.138 4.332 4.470 0.001 0.000 0.235 78 S C 1.004 175.602 174.600 -0.002 0.000 0.980 78 S CA 1.535 59.735 58.200 0.000 0.000 0.941 78 S CB -0.163 63.035 63.200 -0.003 0.000 0.763 78 S HN -0.291 7.859 8.310 0.008 0.164 0.532 79 C N -1.688 117.612 119.300 0.001 0.000 2.466 79 C HA -0.119 4.341 4.460 -0.000 0.000 0.283 79 C C 1.166 176.157 174.990 0.001 0.000 1.472 79 C CA -0.712 58.307 59.018 0.002 0.000 1.765 79 C CB 0.144 27.887 27.740 0.005 0.000 1.724 79 C HN -0.290 7.764 8.230 0.003 0.178 0.560 80 Q N 0.292 120.092 119.800 0.001 0.000 2.800 80 Q HA -0.093 4.248 4.340 0.001 0.000 0.261 80 Q C -0.631 175.369 176.000 -0.000 0.000 1.093 80 Q CA 0.579 56.382 55.803 0.001 0.000 0.943 80 Q CB -2.149 26.589 28.738 0.001 0.000 1.591 80 Q HN -0.200 7.997 8.270 0.001 0.073 0.429 81 T N 0.478 115.032 114.554 -0.000 0.000 2.977 81 T HA 0.033 4.382 4.350 -0.001 0.000 0.152 81 T C -1.498 173.203 174.700 0.000 0.000 0.867 81 T CA 0.245 62.344 62.100 -0.001 0.000 0.917 81 T CB 1.028 69.894 68.868 -0.003 0.000 2.051 81 T HN 0.266 8.409 8.240 0.000 0.097 0.350 82 A N 2.277 125.097 122.820 0.001 0.000 3.019 82 A HA 0.200 4.522 4.320 0.003 0.000 0.202 82 A C -1.729 175.858 177.584 0.004 0.000 0.924 82 A CA 0.030 52.068 52.037 0.003 0.000 1.156 82 A CB -0.327 18.674 19.000 0.002 0.000 1.265 82 A HN 0.165 8.315 8.150 0.000 0.000 0.526 83 L N -4.361 116.865 121.223 0.005 0.000 2.409 83 L HA 0.533 4.878 4.340 0.010 0.000 0.255 83 L C -1.785 175.091 176.870 0.009 0.000 1.027 83 L CA -0.824 54.021 54.840 0.009 0.000 0.834 83 L CB 1.269 43.334 42.059 0.010 0.000 1.426 83 L HN -0.514 7.719 8.230 0.004 0.000 0.411 84 S N -1.679 114.029 115.700 0.013 0.000 2.669 84 S HA 0.457 4.933 4.470 0.010 0.000 0.270 84 S C -0.164 174.445 174.600 0.016 0.000 1.225 84 S CA -1.941 56.267 58.200 0.013 0.000 0.991 84 S CB -0.054 63.154 63.200 0.014 0.000 0.987 84 S HN -0.006 8.313 8.310 0.015 0.000 0.552 85 P HA 0.005 4.436 4.420 0.018 0.000 0.223 85 P C 1.492 178.807 177.300 0.025 0.000 1.151 85 P CA 1.485 64.596 63.100 0.018 0.000 0.787 85 P CB 0.029 31.737 31.700 0.014 0.000 0.788 86 G N -0.656 108.159 108.800 0.025 0.000 2.418 86 G HA2 -0.252 3.726 3.960 0.029 0.000 0.217 86 G HA3 -0.252 3.723 3.960 0.025 0.000 0.217 86 G C 1.511 176.436 174.900 0.042 0.000 1.158 86 G CA 1.710 46.828 45.100 0.029 0.000 0.771 86 G HN 0.322 8.591 8.290 0.021 0.034 0.545 87 E N 0.754 120.981 120.200 0.045 0.000 2.153 87 E HA -0.320 4.073 4.350 0.072 0.000 0.194 87 E C 2.021 178.678 176.600 0.094 0.000 0.988 87 E CA 2.380 58.820 56.400 0.067 0.000 0.811 87 E CB -0.678 29.055 29.700 0.055 0.000 0.746 87 E HN -0.493 7.888 8.360 0.035 0.000 0.466 88 M N 0.447 120.087 119.600 0.066 0.000 2.067 88 M HA -0.335 4.183 4.480 0.063 0.000 0.260 88 M C 1.721 178.079 176.300 0.096 0.000 1.069 88 M CA 2.963 58.303 55.300 0.067 0.000 1.117 88 M CB -0.094 32.528 32.600 0.037 0.000 1.334 88 M HN -0.531 7.674 8.290 0.047 0.114 0.407 89 E N -0.576 119.666 120.200 0.070 0.000 2.085 89 E HA -0.449 3.939 4.350 0.063 0.000 0.194 89 E C 2.349 178.992 176.600 0.072 0.000 0.994 89 E CA 3.446 59.884 56.400 0.063 0.000 0.801 89 E CB -0.156 29.570 29.700 0.043 0.000 0.743 89 E HN -0.518 7.874 8.360 0.054 0.000 0.453 90 K N -2.364 118.080 120.400 0.072 0.000 2.063 90 K HA -0.307 4.077 4.320 0.035 -0.043 0.208 90 K C 2.679 179.311 176.600 0.054 0.000 1.048 90 K CA 3.139 59.459 56.287 0.054 0.000 0.928 90 K CB -0.474 32.057 32.500 0.052 0.000 0.713 90 K HN 0.121 8.413 8.250 0.071 0.000 0.442 91 H N 0.280 119.370 119.070 0.033 0.000 2.428 91 H HA -0.161 4.421 4.556 0.042 0.000 0.296 91 H C 2.549 177.905 175.328 0.047 0.000 1.062 91 H CA 3.926 59.998 56.048 0.040 0.000 1.350 91 H CB 0.184 29.969 29.762 0.038 0.000 1.403 91 H HN -0.623 7.692 8.280 0.224 0.100 0.533 92 L N -1.306 120.011 121.223 0.157 0.000 1.994 92 L HA -0.400 4.010 4.340 0.117 0.000 0.208 92 L C 1.530 178.445 176.870 0.074 0.000 1.071 92 L CA 3.346 58.248 54.840 0.104 0.000 0.745 92 L CB -0.440 41.665 42.059 0.077 0.000 0.892 92 L HN -0.387 7.817 8.230 0.154 0.118 0.431 93 V N -0.503 119.445 119.914 0.057 0.000 2.358 93 V HA -0.399 3.754 4.120 0.055 0.000 0.246 93 V C 1.764 177.884 176.094 0.044 0.000 1.047 93 V CA 3.518 65.847 62.300 0.049 0.000 1.035 93 V CB -0.153 31.695 31.823 0.042 0.000 0.658 93 V HN -0.378 7.847 8.190 0.058 0.000 0.452 94 L N -0.444 120.781 121.223 0.002 0.000 2.012 94 L HA -0.351 3.992 4.340 0.004 0.000 0.210 94 L C 1.683 178.562 176.870 0.015 0.000 1.073 94 L CA 3.555 58.376 54.840 -0.031 0.000 0.748 94 L CB -0.865 41.096 42.059 -0.162 0.000 0.891 94 L HN -0.282 7.939 8.230 -0.014 0.000 0.431 95 L N -1.545 119.703 121.223 0.042 0.000 1.970 95 L HA -0.515 3.882 4.340 0.096 0.000 0.212 95 L C 2.247 179.200 176.870 0.138 0.000 1.071 95 L CA 3.088 57.998 54.840 0.116 0.000 0.751 95 L CB -0.562 41.613 42.059 0.192 0.000 0.889 95 L HN -0.498 7.750 8.230 0.030 0.000 0.432 96 A N -2.797 120.094 122.820 0.119 0.000 1.978 96 A HA -0.344 4.054 4.320 0.130 0.000 0.220 96 A C 1.407 179.061 177.584 0.117 0.000 1.170 96 A CA 2.560 54.664 52.037 0.112 0.000 0.636 96 A CB -0.552 18.496 19.000 0.079 0.000 0.810 96 A HN -0.517 7.693 8.150 0.100 0.000 0.448 97 E N -3.033 117.245 120.200 0.129 0.000 2.265 97 E HA -0.175 4.251 4.350 0.127 0.000 0.196 97 E C 1.267 178.020 176.600 0.256 0.000 0.996 97 E CA 1.843 58.350 56.400 0.178 0.000 0.832 97 E CB 0.218 30.048 29.700 0.216 0.000 0.756 97 E HN -0.324 7.992 8.360 0.111 0.110 0.491 98 L N -9.544 111.816 121.223 0.229 0.000 2.817 98 L HA 0.264 4.759 4.340 0.258 0.000 0.248 98 L C -0.478 176.454 176.870 0.103 0.000 1.133 98 L CA 0.344 55.314 54.840 0.217 0.000 0.935 98 L CB 1.346 43.535 42.059 0.216 0.000 1.266 98 L HN -0.613 7.575 8.230 0.172 0.144 0.535 99 L N -1.558 119.738 121.223 0.123 0.000 2.935 99 L HA 0.576 4.976 4.340 0.100 0.000 0.243 99 L C -1.544 175.424 176.870 0.164 0.000 1.313 99 L CA -2.522 52.409 54.840 0.152 0.000 0.969 99 L CB -0.027 42.186 42.059 0.257 0.000 1.320 99 L HN -0.423 7.781 8.230 0.142 0.111 0.511 100 P HA 0.008 4.484 4.420 0.094 0.000 0.233 100 P C -0.432 176.928 177.300 0.101 0.000 1.167 100 P CA 1.438 64.594 63.100 0.094 0.000 0.770 100 P CB 0.051 31.789 31.700 0.063 0.000 0.837 101 D N -4.806 115.667 120.400 0.121 0.000 2.379 101 D HA -0.044 4.658 4.640 0.103 0.000 0.208 101 D C -0.137 176.288 176.300 0.208 0.000 1.065 101 D CA 0.360 54.434 54.000 0.125 0.000 0.848 101 D CB 0.312 41.163 40.800 0.085 0.000 0.949 101 D HN -0.204 8.185 8.370 0.124 0.056 0.509 102 W N 0.354 121.651 121.300 -0.004 0.000 2.846 102 W HA -0.038 4.613 4.660 -0.015 0.000 0.273 102 W C -1.361 175.146 176.519 -0.019 0.000 1.081 102 W CA 1.094 58.427 57.345 -0.019 0.000 1.692 102 W CB 1.980 31.416 29.460 -0.039 0.000 1.106 102 W HN -0.669 7.521 8.180 0.299 0.169 0.577 103 L N -2.037 119.228 121.223 0.070 0.000 2.357 103 L HA 0.600 4.954 4.340 -0.241 -0.158 0.273 103 L C -1.421 175.466 176.870 0.028 0.000 1.080 103 L CA -0.669 54.124 54.840 -0.078 0.000 0.803 103 L CB 2.161 44.192 42.059 -0.046 0.000 1.174 103 L HN -0.510 7.854 8.230 0.223 0.000 0.443 104 S N 1.575 117.300 115.700 0.041 0.000 2.638 104 S HA 0.330 4.859 4.470 0.098 0.000 0.274 104 S C -2.129 172.566 174.600 0.159 0.000 1.157 104 S CA -1.386 56.884 58.200 0.117 0.000 0.826 104 S CB 1.473 64.781 63.200 0.179 0.000 1.139 104 S HN 0.175 8.487 8.310 0.004 0.000 0.474 105 L N 1.818 123.162 121.223 0.202 0.000 2.408 105 L HA 0.628 5.271 4.340 0.216 -0.173 0.268 105 L C -1.034 176.002 176.870 0.275 0.000 0.986 105 L CA -0.558 54.407 54.840 0.208 0.000 0.820 105 L CB 4.053 46.181 42.059 0.115 0.000 1.303 105 L HN 0.250 8.582 8.230 0.170 0.000 0.411 106 H N 2.876 121.998 119.070 0.087 0.000 3.092 106 H HA 0.287 4.873 4.556 0.050 0.000 0.308 106 H C -1.545 173.858 175.328 0.125 0.000 1.047 106 H CA -0.986 55.107 56.048 0.074 0.000 1.466 106 H CB 2.618 32.400 29.762 0.033 0.000 1.597 106 H HN 0.840 9.323 8.280 0.340 0.000 0.512 107 R N 5.879 126.478 120.500 0.164 0.000 2.298 107 R HA 0.013 4.457 4.340 0.174 0.000 0.310 107 R C -1.601 174.781 176.300 0.137 0.000 1.068 107 R CA -0.411 55.774 56.100 0.141 0.000 0.957 107 R CB -0.357 29.988 30.300 0.074 0.000 1.003 107 R HN 0.407 8.729 8.270 0.086 0.000 0.454 108 I N 6.371 127.048 120.570 0.178 0.000 2.740 108 I HA 0.425 4.652 4.170 0.095 0.000 0.303 108 I C 0.372 176.559 176.117 0.117 0.000 1.044 108 I CA -2.346 59.041 61.300 0.145 0.000 1.064 108 I CB 2.935 41.048 38.000 0.189 0.000 1.249 108 I HN 0.250 8.592 8.210 0.220 0.000 0.433 109 R N 1.492 122.039 120.500 0.079 0.000 2.377 109 R HA -0.203 4.168 4.340 0.050 0.000 0.207 109 R C -0.267 176.071 176.300 0.062 0.000 1.075 109 R CA 2.092 58.227 56.100 0.058 0.000 1.035 109 R CB -0.068 30.255 30.300 0.039 0.000 0.857 109 R HN 0.489 8.798 8.270 0.066 0.000 0.475 110 T N -2.889 111.723 114.554 0.096 0.000 3.000 110 T HA 0.112 4.496 4.350 0.057 0.000 0.248 110 T C -0.924 173.821 174.700 0.074 0.000 1.034 110 T CA 0.094 62.248 62.100 0.090 0.000 1.060 110 T CB 0.831 69.769 68.868 0.116 0.000 0.983 110 T HN -0.268 7.947 8.240 0.133 0.106 0.482 111 D N -1.311 119.151 120.400 0.103 0.000 2.913 111 D HA 0.126 4.742 4.640 -0.040 0.000 0.293 111 D C -2.487 173.828 176.300 0.025 0.000 1.238 111 D CA 0.264 54.242 54.000 -0.036 0.000 0.738 111 D CB 2.107 42.746 40.800 -0.268 0.000 1.254 111 D HN -0.724 7.656 8.370 0.184 0.101 0.429 112 T N 1.524 116.016 114.554 -0.103 0.000 2.895 112 T HA 0.380 4.983 4.350 0.211 -0.126 0.283 112 T C -1.103 173.538 174.700 -0.098 0.000 1.014 112 T CA 0.066 62.187 62.100 0.035 0.000 1.037 112 T CB 1.118 69.999 68.868 0.021 0.000 1.006 112 T HN 0.126 8.252 8.240 -0.191 0.000 0.468 113 Y N 1.634 121.961 120.300 0.044 0.000 2.615 113 Y HA 0.411 5.065 4.550 0.013 -0.097 0.341 113 Y C -1.764 174.168 175.900 0.053 0.000 1.089 113 Y CA -1.125 56.990 58.100 0.026 0.000 1.049 113 Y CB 4.383 42.838 38.460 -0.007 0.000 1.296 113 Y HN 0.541 9.060 8.280 0.399 0.000 0.470 114 V N -1.472 118.575 119.914 0.221 0.000 2.815 114 V HA 0.596 4.996 4.120 0.169 -0.178 0.314 114 V C -1.325 174.859 176.094 0.151 0.000 1.064 114 V CA -2.134 60.273 62.300 0.179 0.000 0.952 114 V CB 3.716 35.654 31.823 0.192 0.000 1.020 114 V HN 0.915 9.234 8.190 0.215 0.000 0.439 115 K N 4.142 124.602 120.400 0.100 0.000 2.316 115 K HA 0.649 5.156 4.320 0.063 -0.150 0.251 115 K C -2.257 174.354 176.600 0.019 0.000 0.934 115 K CA -1.851 54.461 56.287 0.041 0.000 0.802 115 K CB 3.811 36.267 32.500 -0.072 0.000 1.171 115 K HN 0.193 8.391 8.250 0.102 0.113 0.426 116 L N 3.520 124.753 121.223 0.016 0.000 2.505 116 L HA 0.596 4.963 4.340 -0.373 -0.252 0.266 116 L C -2.244 174.530 176.870 -0.161 0.000 0.954 116 L CA -0.458 54.197 54.840 -0.308 0.000 0.852 116 L CB 4.528 46.052 42.059 -0.891 0.000 1.282 116 L HN 0.514 8.823 8.230 0.132 0.000 0.403 117 D N 6.316 126.635 120.400 -0.134 0.000 2.411 117 D HA 0.181 4.859 4.640 0.064 0.000 0.225 117 D C -0.120 176.299 176.300 0.199 0.000 1.156 117 D CA -0.289 53.757 54.000 0.077 0.000 0.874 117 D CB 0.293 41.186 40.800 0.155 0.000 1.034 117 D HN -0.055 8.194 8.370 -0.202 0.000 0.502 118 K N 2.936 123.424 120.400 0.146 0.000 2.555 118 K HA -0.250 4.236 4.320 0.277 0.000 0.193 118 K C 0.549 177.254 176.600 0.176 0.000 1.032 118 K CA 1.753 58.154 56.287 0.190 0.000 1.004 118 K CB -0.539 32.042 32.500 0.136 0.000 0.804 118 K HN 0.277 8.589 8.250 0.103 0.000 0.496 119 A N -3.172 119.739 122.820 0.153 0.000 2.348 119 A HA 0.159 4.532 4.320 0.088 0.000 0.224 119 A C -0.091 177.549 177.584 0.092 0.000 1.227 119 A CA -0.441 51.658 52.037 0.103 0.000 0.885 119 A CB -0.194 18.850 19.000 0.074 0.000 0.933 119 A HN -0.333 7.832 8.150 0.162 0.082 0.506 120 V N 1.040 121.036 119.914 0.136 0.000 2.715 120 V HA -0.170 3.971 4.120 0.036 0.000 0.299 120 V C -0.159 175.911 176.094 -0.040 0.000 1.054 120 V CA 0.888 63.219 62.300 0.053 0.000 1.077 120 V CB 0.841 32.722 31.823 0.097 0.000 0.972 120 V HN -0.827 7.451 8.190 0.239 0.056 0.484 121 D N 7.015 127.370 120.400 -0.076 0.000 2.359 121 D HA -0.086 4.517 4.640 -0.062 0.000 0.273 121 D C 0.910 177.103 176.300 -0.178 0.000 1.362 121 D CA 0.933 54.876 54.000 -0.095 0.000 1.010 121 D CB 0.065 40.818 40.800 -0.078 0.000 1.090 121 D HN 0.224 8.558 8.370 -0.060 0.000 0.521 122 L N 5.814 126.932 121.223 -0.175 0.000 2.079 122 L HA -0.311 3.769 4.340 -0.432 0.000 0.210 122 L C 1.035 177.781 176.870 -0.207 0.000 1.081 122 L CA 3.061 57.751 54.840 -0.250 0.000 0.752 122 L CB -0.514 41.458 42.059 -0.145 0.000 0.896 122 L HN 0.002 8.170 8.230 -0.103 0.000 0.433 123 A N -2.661 120.078 122.820 -0.135 0.000 1.917 123 A HA -0.333 3.926 4.320 -0.102 0.000 0.219 123 A C 2.072 179.576 177.584 -0.133 0.000 1.182 123 A CA 2.873 54.844 52.037 -0.111 0.000 0.633 123 A CB -0.994 17.960 19.000 -0.077 0.000 0.819 123 A HN 0.175 8.252 8.150 -0.107 0.009 0.448 124 G N -2.222 106.490 108.800 -0.146 0.000 2.422 124 G HA2 -0.291 3.594 3.960 -0.124 0.000 0.218 124 G HA3 -0.291 3.583 3.960 -0.144 0.000 0.218 124 G C 1.110 175.889 174.900 -0.202 0.000 1.146 124 G CA 1.944 46.953 45.100 -0.151 0.000 0.769 124 G HN -0.432 7.773 8.290 -0.143 0.000 0.547 125 L N 0.891 121.951 121.223 -0.272 0.000 2.027 125 L HA -0.387 3.762 4.340 -0.319 0.000 0.206 125 L C 2.121 178.831 176.870 -0.267 0.000 1.074 125 L CA 2.678 57.313 54.840 -0.342 0.000 0.745 125 L CB -0.403 41.311 42.059 -0.575 0.000 0.898 125 L HN -0.880 7.073 8.230 -0.285 0.107 0.433 126 T N 0.677 115.102 114.554 -0.215 0.000 2.699 126 T HA -0.483 3.783 4.350 -0.139 0.000 0.268 126 T C 1.743 176.352 174.700 -0.151 0.000 1.036 126 T CA 5.106 67.115 62.100 -0.152 0.000 1.147 126 T CB -0.575 68.227 68.868 -0.110 0.000 0.862 126 T HN 0.347 8.352 8.240 -0.217 0.105 0.446 127 A N 1.163 123.892 122.820 -0.152 0.000 1.841 127 A HA -0.143 4.103 4.320 -0.122 0.000 0.214 127 A C 1.525 178.991 177.584 -0.197 0.000 1.195 127 A CA 2.865 54.816 52.037 -0.143 0.000 0.611 127 A CB -0.455 18.478 19.000 -0.113 0.000 0.835 127 A HN -0.370 7.683 8.150 -0.152 0.006 0.443 128 R N -2.324 118.024 120.500 -0.253 0.000 2.293 128 R HA -0.266 3.811 4.340 -0.438 0.000 0.219 128 R C 1.230 177.162 176.300 -0.613 0.000 1.091 128 R CA 2.098 57.941 56.100 -0.429 0.000 1.004 128 R CB -0.722 29.368 30.300 -0.350 0.000 0.865 128 R HN -0.122 8.015 8.270 -0.220 0.000 0.469 129 L N -1.825 119.197 121.223 -0.335 0.000 2.221 129 L HA 0.189 4.416 4.340 -0.190 0.000 0.202 129 L C 1.070 177.823 176.870 -0.195 0.000 1.074 129 L CA 1.728 56.444 54.840 -0.206 0.000 0.795 129 L CB 0.869 42.843 42.059 -0.143 0.000 0.960 129 L HN -0.374 7.511 8.230 -0.266 0.185 0.458 130 A N -1.528 121.122 122.820 -0.284 0.000 2.172 130 A HA -0.287 3.521 4.320 -0.853 0.000 0.216 130 A C 0.381 177.574 177.584 -0.652 0.000 1.154 130 A CA 1.941 53.650 52.037 -0.547 0.000 0.701 130 A CB -0.770 18.081 19.000 -0.249 0.000 0.789 130 A HN 0.075 7.918 8.150 -0.220 0.174 0.465 131 H N -4.703 114.112 119.070 -0.424 0.000 2.457 131 H HA -0.402 4.042 4.556 -0.186 0.000 0.297 131 H C 1.119 176.338 175.328 -0.181 0.000 1.092 131 H CA 1.121 57.023 56.048 -0.243 0.000 1.309 131 H CB -0.291 29.398 29.762 -0.122 0.000 1.382 131 H HN -0.671 7.555 8.280 -0.113 -0.014 0.535 132 H N -3.854 115.206 119.070 -0.016 0.000 2.845 132 H HA -0.367 4.093 4.556 -0.160 0.000 0.296 132 H C 0.569 175.683 175.328 -0.357 0.000 1.116 132 H CA 0.621 56.561 56.048 -0.180 0.000 1.162 132 H CB -2.541 27.170 29.762 -0.084 0.000 1.338 132 H HN -0.601 7.572 8.280 -0.112 0.039 0.370 133 V N -2.732 116.793 119.914 -0.648 0.000 2.214 133 V HA -0.359 3.622 4.120 -0.232 0.000 0.247 133 V C 1.311 177.299 176.094 -0.177 0.000 1.051 133 V CA 2.623 64.670 62.300 -0.421 0.000 1.003 133 V CB 0.167 31.659 31.823 -0.551 0.000 0.635 133 V HN -0.106 7.191 8.190 -1.400 0.053 0.447 134 H N -4.130 114.821 119.070 -0.198 0.000 2.755 134 H HA 0.061 4.580 4.556 -0.062 0.000 0.273 134 H C 0.032 175.342 175.328 -0.029 0.000 1.055 134 H CA -0.328 55.676 56.048 -0.074 0.000 1.191 134 H CB -0.124 29.614 29.762 -0.040 0.000 1.536 134 H HN -0.052 7.882 8.280 -0.577 0.000 0.529 135 A N 2.266 124.859 122.820 -0.378 0.000 1.865 135 A HA -0.267 3.904 4.320 -0.249 0.000 0.217 135 A C -0.334 177.195 177.584 -0.093 0.000 1.191 135 A CA 1.653 53.556 52.037 -0.223 0.000 0.623 135 A CB 0.157 19.077 19.000 -0.132 0.000 0.826 135 A HN 0.115 7.999 8.150 -0.443 0.000 0.444 136 E N -5.179 114.977 120.200 -0.073 0.000 2.551 136 E HA -0.368 3.943 4.350 -0.066 0.000 0.251 136 E C -0.713 175.855 176.600 -0.053 0.000 1.210 136 E CA 0.013 56.381 56.400 -0.054 0.000 0.725 136 E CB -1.980 27.703 29.700 -0.030 0.000 1.290 136 E HN 0.416 8.726 8.360 -0.084 0.000 0.413 137 G N -2.978 105.782 108.800 -0.067 0.000 2.256 137 G HA2 -0.367 3.543 3.960 -0.083 0.000 0.272 137 G HA3 -0.367 3.559 3.960 -0.056 0.000 0.272 137 G C -0.102 174.763 174.900 -0.058 0.000 1.076 137 G CA 0.015 45.075 45.100 -0.067 0.000 0.882 137 G HN -0.038 8.103 8.290 -0.075 0.105 0.497 138 L N 0.000 121.185 121.223 -0.063 0.000 2.949 138 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 138 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 138 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 138 L HN 0.000 8.073 8.230 -0.071 0.114 0.502