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 2js7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGITTLDDPL GHMPERFDAF ICYCPSDIQF VQEMIRQLEQ TNYRLKLCVS DATA SEQUENCE DRDVLPGTCV WSIASELIEK RCRRMVVVVS DDYLQSKECD FQTKFALSLS DATA SEQUENCE PGAHQKRLIP IKYKAMKKEF PSILRFITVC DYTNPCTKSW FWTRLAKALS DATA SEQUENCE LPLEHHHHHH 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 4.682 4.480 0.337 0.000 0.227 1 M C 0.000 176.415 176.300 0.191 0.000 1.140 1 M CA 0.000 55.428 55.300 0.214 0.000 0.988 1 M CB 0.000 32.692 32.600 0.153 0.000 1.302 2 G N 0.010 108.912 108.800 0.170 0.000 3.729 2 G HA2 -0.461 3.536 3.960 0.063 0.000 0.327 2 G HA3 -0.461 3.549 3.960 0.083 0.000 0.327 2 G C -0.382 174.583 174.900 0.109 0.000 1.293 2 G CA 2.261 47.422 45.100 0.101 0.000 1.011 2 G HN 0.560 8.960 8.290 0.184 0.000 0.673 3 I N -2.764 117.876 120.570 0.116 0.000 4.442 3 I HA 0.393 4.641 4.170 0.130 0.000 0.331 3 I C -0.301 175.902 176.117 0.143 0.000 1.364 3 I CA -1.180 60.191 61.300 0.119 0.000 1.207 3 I CB 0.633 38.677 38.000 0.074 0.000 1.298 3 I HN -0.455 7.819 8.210 0.107 0.000 0.463 4 T N 6.367 121.010 114.554 0.148 0.000 2.916 4 T HA 0.030 4.438 4.350 0.097 0.000 0.303 4 T C -0.348 174.440 174.700 0.146 0.000 1.025 4 T CA 1.862 64.036 62.100 0.123 0.000 1.142 4 T CB 0.258 69.185 68.868 0.100 0.000 0.947 4 T HN -0.188 8.143 8.240 0.152 0.000 0.544 5 T N 5.615 120.233 114.554 0.107 0.000 2.816 5 T HA -0.160 4.276 4.350 0.143 0.000 0.282 5 T C 0.652 175.384 174.700 0.052 0.000 0.993 5 T CA 0.820 62.979 62.100 0.098 0.000 0.994 5 T CB 0.633 69.545 68.868 0.073 0.000 1.025 5 T HN 0.056 8.347 8.240 0.086 0.000 0.529 6 L N -2.999 118.240 121.223 0.025 0.000 4.800 6 L HA -0.274 4.046 4.340 -0.034 0.000 0.400 6 L C -1.775 175.052 176.870 -0.072 0.000 0.857 6 L CA 1.445 56.271 54.840 -0.022 0.000 1.908 6 L CB -0.570 41.479 42.059 -0.018 0.000 1.598 6 L HN 0.321 8.577 8.230 0.043 0.000 0.593 7 D N 2.049 122.398 120.400 -0.084 0.000 2.339 7 D HA 0.095 4.575 4.640 -0.266 0.000 0.241 7 D C -0.986 174.926 176.300 -0.646 0.000 1.183 7 D CA 1.429 55.255 54.000 -0.289 0.000 0.859 7 D CB 0.295 41.016 40.800 -0.133 0.000 1.067 7 D HN -0.354 7.904 8.370 0.003 0.115 0.484 8 D N 1.618 121.635 120.400 -0.638 0.000 3.036 8 D HA 0.242 4.207 4.640 -1.124 0.000 0.244 8 D C -1.493 174.527 176.300 -0.466 0.000 1.337 8 D CA -1.323 52.293 54.000 -0.641 0.000 0.829 8 D CB 0.053 40.744 40.800 -0.181 0.000 1.478 8 D HN -0.533 7.563 8.370 -0.456 0.000 0.570 9 P HA -0.154 4.137 4.420 -0.215 0.000 0.218 9 P C -0.302 176.899 177.300 -0.166 0.000 1.146 9 P CA 1.456 64.384 63.100 -0.286 0.000 0.813 9 P CB 0.170 31.730 31.700 -0.233 0.000 0.778 10 L N -4.723 116.402 121.223 -0.163 0.000 2.728 10 L HA 0.168 4.472 4.340 -0.060 0.000 0.235 10 L C -0.009 176.820 176.870 -0.068 0.000 1.197 10 L CA -0.356 54.435 54.840 -0.081 0.000 0.992 10 L CB -0.498 41.531 42.059 -0.052 0.000 1.263 10 L HN -0.653 7.387 8.230 -0.250 0.040 0.484 11 G N -1.629 107.127 108.800 -0.074 0.000 2.182 11 G HA2 -0.362 3.580 3.960 -0.031 0.000 0.248 11 G HA3 -0.362 3.587 3.960 -0.018 0.000 0.248 11 G C -0.737 174.196 174.900 0.055 0.000 1.042 11 G CA -0.037 45.049 45.100 -0.023 0.000 0.775 11 G HN -0.293 7.749 8.290 -0.116 0.178 0.501 12 H N -2.774 116.243 119.070 -0.089 0.000 3.275 12 H HA -0.423 4.119 4.556 -0.022 0.000 0.306 12 H C -0.940 174.375 175.328 -0.021 0.000 0.881 12 H CA 0.586 56.610 56.048 -0.040 0.000 0.946 12 H CB -0.122 29.623 29.762 -0.027 0.000 1.536 12 H HN -0.342 7.917 8.280 -0.034 0.000 0.332 13 M N 6.934 126.388 119.600 -0.242 0.000 2.084 13 M HA 0.321 4.751 4.480 -0.083 0.000 0.351 13 M C -0.909 175.274 176.300 -0.196 0.000 1.240 13 M CA -1.824 53.374 55.300 -0.171 0.000 1.083 13 M CB 0.671 33.163 32.600 -0.180 0.000 1.593 13 M HN -0.028 8.096 8.290 -0.276 0.000 0.463 14 P HA -0.090 4.312 4.420 -0.030 0.000 0.225 14 P C -0.181 177.096 177.300 -0.038 0.000 1.148 14 P CA 1.353 64.434 63.100 -0.032 0.000 0.779 14 P CB 0.149 31.862 31.700 0.021 0.000 0.780 15 E N -2.906 117.258 120.200 -0.059 0.000 2.204 15 E HA -0.171 4.159 4.350 -0.034 0.000 0.194 15 E C -0.130 176.436 176.600 -0.057 0.000 0.989 15 E CA 0.610 56.978 56.400 -0.054 0.000 0.824 15 E CB -0.251 29.411 29.700 -0.064 0.000 0.756 15 E HN 0.123 8.395 8.360 -0.068 0.047 0.477 16 R N -5.406 115.032 120.500 -0.103 0.000 3.868 16 R HA -0.463 3.785 4.340 -0.154 0.000 0.476 16 R C -0.443 175.755 176.300 -0.170 0.000 0.241 16 R CA 1.352 57.397 56.100 -0.091 0.000 1.496 16 R CB -0.781 29.556 30.300 0.062 0.000 1.052 16 R HN -0.621 7.395 8.270 -0.135 0.174 0.541 17 F N -3.634 116.322 119.950 0.010 0.000 2.394 17 F HA 0.088 4.727 4.527 0.022 -0.099 0.340 17 F C 0.950 176.763 175.800 0.022 0.000 1.105 17 F CA 0.629 58.637 58.000 0.012 0.000 1.124 17 F CB 0.808 39.802 39.000 -0.010 0.000 1.145 17 F HN -0.127 8.426 8.300 0.421 0.000 0.505 18 D N 2.820 123.326 120.400 0.176 0.000 2.110 18 D HA -0.138 4.555 4.640 0.087 0.000 0.202 18 D C -0.980 175.402 176.300 0.136 0.000 0.975 18 D CA 3.018 57.087 54.000 0.114 0.000 0.839 18 D CB 1.341 42.183 40.800 0.071 0.000 0.996 18 D HN 0.319 8.785 8.370 0.160 0.000 0.464 19 A N -5.968 116.943 122.820 0.152 0.000 2.549 19 A HA 0.370 4.910 4.320 0.156 -0.127 0.297 19 A C -2.708 174.965 177.584 0.148 0.000 1.061 19 A CA -1.299 50.824 52.037 0.143 0.000 0.690 19 A CB 2.862 21.926 19.000 0.106 0.000 1.287 19 A HN -0.833 7.415 8.150 0.164 0.000 0.402 20 F N 2.662 122.602 119.950 -0.018 0.000 2.411 20 F HA 0.614 5.269 4.527 -0.070 -0.170 0.352 20 F C -1.445 174.366 175.800 0.019 0.000 1.123 20 F CA -1.894 56.070 58.000 -0.060 0.000 1.044 20 F CB 2.856 41.751 39.000 -0.175 0.000 1.135 20 F HN 0.500 8.825 8.300 0.235 0.116 0.461 21 I N 7.635 128.035 120.570 -0.283 0.000 2.342 21 I HA 0.087 4.465 4.170 0.090 -0.154 0.291 21 I C -1.785 174.351 176.117 0.031 0.000 1.010 21 I CA -0.401 60.870 61.300 -0.048 0.000 1.308 21 I CB 1.280 39.254 38.000 -0.044 0.000 1.400 21 I HN 1.085 8.840 8.210 -0.581 0.106 0.488 22 C N 8.110 127.575 119.300 0.275 0.000 2.340 22 C HA 0.357 4.957 4.460 0.233 0.000 0.323 22 C C -2.417 172.809 174.990 0.394 0.000 1.260 22 C CA -2.228 57.009 59.018 0.365 0.000 1.464 22 C CB 1.138 29.219 27.740 0.568 0.000 2.156 22 C HN 0.344 8.733 8.230 0.264 0.000 0.476 23 Y N 4.464 124.900 120.300 0.226 0.000 2.644 23 Y HA 0.481 5.111 4.550 0.133 0.000 0.338 23 Y C -1.443 174.632 175.900 0.292 0.000 1.119 23 Y CA -2.927 55.299 58.100 0.210 0.000 1.060 23 Y CB 2.571 41.109 38.460 0.130 0.000 1.294 23 Y HN -0.330 7.912 8.280 -0.065 0.000 0.472 24 C N -1.234 118.308 119.300 0.403 0.000 2.388 24 C HA 0.409 4.966 4.460 0.161 0.000 0.362 24 C C 0.132 175.264 174.990 0.236 0.000 1.266 24 C CA -3.094 56.084 59.018 0.266 0.000 2.028 24 C CB 1.878 29.805 27.740 0.312 0.000 2.440 24 C HN 0.271 8.788 8.230 0.478 0.000 0.547 25 P HA -0.152 4.360 4.420 0.154 0.000 0.220 25 P C 0.730 178.113 177.300 0.138 0.000 1.148 25 P CA 1.939 65.104 63.100 0.109 0.000 0.803 25 P CB 0.075 31.793 31.700 0.030 0.000 0.782 26 S N -2.047 113.736 115.700 0.140 0.000 2.453 26 S HA -0.125 4.406 4.470 0.101 0.000 0.231 26 S C 0.575 175.283 174.600 0.181 0.000 1.005 26 S CA 2.730 61.010 58.200 0.133 0.000 0.949 26 S CB 0.135 63.407 63.200 0.121 0.000 0.774 26 S HN -0.480 8.081 8.310 0.138 -0.169 0.510 27 D N -0.885 119.663 120.400 0.247 0.000 2.623 27 D HA 0.306 5.174 4.640 0.381 0.000 0.252 27 D C -0.637 175.835 176.300 0.286 0.000 1.294 27 D CA -0.393 53.819 54.000 0.353 0.000 0.824 27 D CB 0.867 41.894 40.800 0.379 0.000 1.070 27 D HN -0.626 7.756 8.370 0.257 0.142 0.487 28 I N 0.769 121.455 120.570 0.194 0.000 2.264 28 I HA -0.493 3.782 4.170 0.175 0.000 0.248 28 I C 0.614 176.663 176.117 -0.114 0.000 1.111 28 I CA 2.986 64.357 61.300 0.117 0.000 1.382 28 I CB 0.371 38.484 38.000 0.189 0.000 1.060 28 I HN -1.013 7.239 8.210 0.186 0.069 0.418 29 Q N -1.504 118.186 119.800 -0.184 0.000 2.152 29 Q HA -0.344 3.837 4.340 -0.264 0.000 0.206 29 Q C 2.694 178.411 176.000 -0.472 0.000 0.985 29 Q CA 3.027 58.618 55.803 -0.354 0.000 0.863 29 Q CB -0.911 27.548 28.738 -0.464 0.000 0.904 29 Q HN 0.341 8.516 8.270 -0.124 0.020 0.422 30 F N -2.057 117.667 119.950 -0.377 0.000 2.186 30 F HA -0.277 3.942 4.527 -0.513 0.000 0.299 30 F C 2.112 177.473 175.800 -0.732 0.000 1.090 30 F CA 3.877 61.470 58.000 -0.679 0.000 1.307 30 F CB -0.891 37.407 39.000 -1.170 0.000 1.019 30 F HN -0.660 7.395 8.300 -0.388 0.012 0.489 31 V N 0.729 120.386 119.914 -0.428 0.000 2.358 31 V HA -0.416 3.565 4.120 -0.232 0.000 0.246 31 V C 1.934 177.796 176.094 -0.387 0.000 1.047 31 V CA 3.613 65.678 62.300 -0.392 0.000 1.035 31 V CB -0.312 31.119 31.823 -0.653 0.000 0.658 31 V HN -0.806 7.099 8.190 -0.329 0.088 0.452 32 Q N -0.981 118.599 119.800 -0.366 0.000 2.096 32 Q HA -0.442 3.731 4.340 -0.277 0.000 0.204 32 Q C 2.638 178.461 176.000 -0.294 0.000 0.982 32 Q CA 3.412 59.041 55.803 -0.290 0.000 0.850 32 Q CB -0.375 28.226 28.738 -0.229 0.000 0.901 32 Q HN 0.186 8.239 8.270 -0.361 0.000 0.422 33 E N -0.484 119.518 120.200 -0.329 0.000 2.072 33 E HA -0.269 3.894 4.350 -0.312 0.000 0.191 33 E C 1.861 178.111 176.600 -0.583 0.000 0.985 33 E CA 2.345 58.523 56.400 -0.370 0.000 0.801 33 E CB -0.329 29.188 29.700 -0.305 0.000 0.750 33 E HN -0.575 7.584 8.360 -0.334 0.000 0.452 34 M N 0.722 119.966 119.600 -0.593 0.000 2.115 34 M HA -0.470 2.969 4.480 -1.735 0.000 0.258 34 M C 1.944 177.922 176.300 -0.537 0.000 1.071 34 M CA 4.475 59.325 55.300 -0.751 0.000 1.100 34 M CB 0.064 32.597 32.600 -0.111 0.000 1.292 34 M HN -0.301 7.651 8.290 -0.432 0.079 0.415 35 I N -2.826 117.554 120.570 -0.317 0.000 2.194 35 I HA -0.627 3.449 4.170 -0.158 0.000 0.246 35 I C 1.882 177.863 176.117 -0.226 0.000 1.093 35 I CA 3.673 64.844 61.300 -0.215 0.000 1.355 35 I CB -0.586 37.309 38.000 -0.174 0.000 1.046 35 I HN -0.221 7.810 8.210 -0.298 0.000 0.413 36 R N -2.131 118.208 120.500 -0.268 0.000 2.093 36 R HA -0.263 3.979 4.340 -0.164 0.000 0.224 36 R C 2.263 178.395 176.300 -0.280 0.000 1.101 36 R CA 2.880 58.844 56.100 -0.225 0.000 0.979 36 R CB -0.653 29.529 30.300 -0.196 0.000 0.877 36 R HN -0.790 7.301 8.270 -0.298 0.000 0.441 37 Q N -0.847 118.662 119.800 -0.484 0.000 2.436 37 Q HA -0.213 3.916 4.340 -0.350 0.000 0.209 37 Q C 2.187 177.928 176.000 -0.432 0.000 0.965 37 Q CA 2.421 57.860 55.803 -0.608 0.000 0.910 37 Q CB -0.240 27.759 28.738 -1.231 0.000 0.980 37 Q HN -0.177 7.744 8.270 -0.583 0.000 0.491 38 L N -0.999 120.034 121.223 -0.315 0.000 1.993 38 L HA -0.277 4.098 4.340 0.059 0.000 0.206 38 L C 2.049 178.886 176.870 -0.055 0.000 1.074 38 L CA 2.945 57.741 54.840 -0.073 0.000 0.746 38 L CB -0.067 41.966 42.059 -0.044 0.000 0.896 38 L HN 0.147 8.011 8.230 -0.395 0.129 0.435 39 E N -2.529 117.625 120.200 -0.078 0.000 2.209 39 E HA -0.343 4.139 4.350 -0.036 -0.153 0.196 39 E C 2.436 179.006 176.600 -0.051 0.000 0.993 39 E CA 2.639 59.006 56.400 -0.053 0.000 0.819 39 E CB -0.491 29.177 29.700 -0.053 0.000 0.745 39 E HN -0.589 7.707 8.360 -0.106 0.000 0.477 40 Q N -3.635 116.126 119.800 -0.064 0.000 2.369 40 Q HA -0.113 4.205 4.340 -0.038 0.000 0.206 40 Q C 0.848 176.838 176.000 -0.017 0.000 0.963 40 Q CA 1.781 57.559 55.803 -0.043 0.000 0.894 40 Q CB 0.591 29.298 28.738 -0.053 0.000 0.965 40 Q HN -0.546 7.639 8.270 -0.096 0.027 0.475 41 T N 0.715 115.262 114.554 -0.011 0.000 3.318 41 T HA 0.224 4.556 4.350 -0.029 0.000 0.304 41 T C -2.232 172.431 174.700 -0.063 0.000 1.051 41 T CA -0.585 61.511 62.100 -0.005 0.000 1.546 41 T CB -0.247 68.667 68.868 0.077 0.000 0.875 41 T HN -0.321 7.746 8.240 -0.019 0.162 0.578 42 N N 4.143 122.752 118.700 -0.153 0.000 3.106 42 N HA 0.120 4.589 4.740 -0.452 0.000 0.253 42 N C -1.660 173.655 175.510 -0.325 0.000 1.506 42 N CA -0.939 51.946 53.050 -0.275 0.000 0.876 42 N CB 1.322 39.759 38.487 -0.083 0.000 1.452 42 N HN -0.203 8.104 8.380 -0.121 0.000 0.542 43 Y N -1.357 118.970 120.300 0.046 0.000 2.596 43 Y HA -0.002 4.563 4.550 0.025 0.000 0.316 43 Y C -0.398 175.509 175.900 0.012 0.000 1.156 43 Y CA -0.569 57.546 58.100 0.025 0.000 1.300 43 Y CB -0.336 38.136 38.460 0.019 0.000 1.130 43 Y HN 0.014 8.195 8.280 -0.164 0.000 0.518 44 R N -3.034 117.513 120.500 0.079 0.000 1.331 44 R HA -0.323 4.032 4.340 0.025 0.000 0.415 44 R C -1.632 174.701 176.300 0.054 0.000 1.317 44 R CA 0.365 56.496 56.100 0.051 0.000 1.070 44 R CB -1.884 28.443 30.300 0.045 0.000 3.226 44 R HN -0.674 7.675 8.270 0.022 -0.065 0.497 45 L N 2.733 123.976 121.223 0.034 0.000 2.257 45 L HA 0.368 4.732 4.340 0.039 0.000 0.257 45 L C -2.043 174.841 176.870 0.023 0.000 1.033 45 L CA -1.385 53.475 54.840 0.034 0.000 0.835 45 L CB 3.406 45.488 42.059 0.038 0.000 1.398 45 L HN 0.029 8.532 8.230 0.021 -0.260 0.429 46 K N -2.674 117.745 120.400 0.032 0.000 2.729 46 K HA 0.268 4.614 4.320 0.043 0.000 0.269 46 K C -2.013 174.648 176.600 0.101 0.000 1.065 46 K CA -0.393 55.915 56.287 0.036 0.000 1.000 46 K CB 0.407 32.894 32.500 -0.022 0.000 1.283 46 K HN -0.056 8.219 8.250 0.042 0.000 0.491 47 L N 1.407 122.712 121.223 0.137 0.000 2.267 47 L HA 0.879 5.431 4.340 0.227 -0.076 0.264 47 L C -1.170 175.830 176.870 0.217 0.000 1.021 47 L CA -2.126 52.817 54.840 0.171 0.000 0.861 47 L CB 4.202 46.296 42.059 0.058 0.000 1.443 47 L HN 0.407 8.699 8.230 0.103 0.000 0.475 48 C N -5.671 113.633 119.300 0.006 0.000 3.291 48 C HA 0.590 4.990 4.460 -0.100 0.000 0.316 48 C C -1.987 172.661 174.990 -0.571 0.000 1.391 48 C CA -2.828 56.052 59.018 -0.231 0.000 1.394 48 C CB 3.104 30.544 27.740 -0.500 0.000 1.744 48 C HN 0.220 8.427 8.230 -0.038 0.000 0.461 49 V N -5.734 113.811 119.914 -0.614 0.000 3.102 49 V HA 0.700 4.387 4.120 -0.999 -0.166 0.312 49 V C -0.385 175.302 176.094 -0.679 0.000 1.135 49 V CA -2.928 58.950 62.300 -0.703 0.000 1.022 49 V CB 3.670 35.373 31.823 -0.201 0.000 1.056 49 V HN 0.145 8.085 8.190 -0.418 0.000 0.436 50 S N 0.629 116.026 115.700 -0.506 0.000 2.345 50 S HA -0.282 4.269 4.470 0.135 0.000 0.220 50 S C -0.961 173.544 174.600 -0.159 0.000 1.031 50 S CA 3.253 61.359 58.200 -0.157 0.000 0.996 50 S CB 0.425 63.486 63.200 -0.233 0.000 0.882 50 S HN -0.075 7.948 8.310 -0.478 0.000 0.445 51 D N -2.133 118.171 120.400 -0.159 0.000 2.414 51 D HA 0.148 4.737 4.640 -0.086 0.000 0.232 51 D C -0.803 175.489 176.300 -0.015 0.000 1.070 51 D CA -0.896 53.046 54.000 -0.097 0.000 0.839 51 D CB 1.352 42.070 40.800 -0.136 0.000 1.079 51 D HN -0.223 8.035 8.370 -0.187 0.000 0.521 52 R N 2.257 122.750 120.500 -0.011 0.000 2.472 52 R HA 0.242 4.599 4.340 0.028 0.000 0.279 52 R C -0.594 175.719 176.300 0.022 0.000 0.953 52 R CA 0.107 56.215 56.100 0.013 0.000 1.088 52 R CB 0.098 30.404 30.300 0.011 0.000 1.197 52 R HN 0.366 8.623 8.270 -0.022 0.000 0.536 53 D N 1.349 121.758 120.400 0.015 0.000 2.263 53 D HA -0.169 4.481 4.640 0.017 0.000 0.208 53 D C 0.258 176.567 176.300 0.015 0.000 0.971 53 D CA 2.211 56.219 54.000 0.014 0.000 0.867 53 D CB 0.023 40.826 40.800 0.005 0.000 0.929 53 D HN 0.375 8.693 8.370 0.005 0.055 0.492 54 V N -4.403 115.527 119.914 0.025 0.000 4.251 54 V HA 0.199 4.326 4.120 0.010 0.000 0.277 54 V C -0.972 175.129 176.094 0.011 0.000 1.292 54 V CA -1.615 60.699 62.300 0.023 0.000 0.841 54 V CB 1.430 33.281 31.823 0.047 0.000 1.273 54 V HN -0.660 7.518 8.190 0.036 0.033 0.441 55 L N -5.041 116.176 121.223 -0.009 0.000 0.589 55 L HA -0.162 4.131 4.340 -0.079 0.000 0.356 55 L C -2.319 174.520 176.870 -0.051 0.000 1.004 55 L CA -0.648 54.163 54.840 -0.049 0.000 1.223 55 L CB -0.622 41.409 42.059 -0.048 0.000 0.059 55 L HN -0.108 8.118 8.230 -0.006 0.000 0.097 56 P HA 0.045 4.434 4.420 -0.053 0.000 0.274 56 P C 0.494 177.760 177.300 -0.057 0.000 1.470 56 P CA -0.352 62.708 63.100 -0.067 0.000 1.001 56 P CB -0.509 31.139 31.700 -0.087 0.000 1.332 57 G N 6.475 115.253 108.800 -0.037 0.000 4.430 57 G HA2 -0.468 3.482 3.960 -0.016 0.000 0.332 57 G HA3 -0.468 3.473 3.960 -0.032 0.000 0.332 57 G C -0.958 173.930 174.900 -0.020 0.000 1.338 57 G CA 0.429 45.514 45.100 -0.026 0.000 1.024 57 G HN 0.018 8.289 8.290 -0.032 0.000 0.750 58 T N 0.064 114.599 114.554 -0.033 0.000 0.844 58 T HA -0.427 3.898 4.350 -0.041 0.000 0.740 58 T C -0.304 174.405 174.700 0.014 0.000 0.987 58 T CA 0.592 62.676 62.100 -0.027 0.000 3.913 58 T CB -1.269 67.573 68.868 -0.044 0.000 2.211 58 T HN -0.161 8.052 8.240 -0.046 0.000 0.385 59 C N 9.007 128.321 119.300 0.023 0.000 2.894 59 C HA -0.128 4.371 4.460 0.065 0.000 0.430 59 C C -1.480 173.588 174.990 0.130 0.000 1.048 59 C CA -0.036 59.020 59.018 0.063 0.000 1.158 59 C CB -1.974 25.792 27.740 0.042 0.000 1.634 59 C HN 0.479 8.710 8.230 0.002 0.000 0.565 60 V N 2.110 122.126 119.914 0.170 0.000 3.159 60 V HA 0.605 4.934 4.120 0.347 0.000 0.308 60 V C -1.723 174.598 176.094 0.379 0.000 1.190 60 V CA -2.431 60.020 62.300 0.250 0.000 1.037 60 V CB 3.020 34.898 31.823 0.092 0.000 1.060 60 V HN -0.064 8.173 8.190 0.134 0.033 0.437 61 W N -0.356 121.032 121.300 0.147 0.000 3.042 61 W HA 0.384 5.081 4.660 0.061 0.000 0.342 61 W C -1.721 174.837 176.519 0.064 0.000 1.240 61 W CA -2.146 55.264 57.345 0.108 0.000 1.166 61 W CB 1.210 30.754 29.460 0.139 0.000 1.469 61 W HN -0.146 8.203 8.180 0.281 0.000 0.579 62 S N -0.127 115.661 115.700 0.146 0.000 2.565 62 S HA -0.061 4.340 4.470 -0.116 0.000 0.276 62 S C -0.626 173.807 174.600 -0.279 0.000 1.326 62 S CA 0.066 58.234 58.200 -0.053 0.000 1.045 62 S CB 0.693 63.938 63.200 0.075 0.000 0.918 62 S HN -0.112 8.444 8.310 0.410 0.000 0.505 63 I N -5.360 115.031 120.570 -0.298 0.000 3.457 63 I HA 0.402 4.513 4.170 -0.294 -0.117 0.307 63 I C -1.075 174.959 176.117 -0.138 0.000 1.138 63 I CA -2.082 59.026 61.300 -0.321 0.000 0.974 63 I CB 3.708 41.379 38.000 -0.548 0.000 1.324 63 I HN -0.383 7.712 8.210 -0.193 0.000 0.485 64 A N -1.251 121.501 122.820 -0.115 0.000 2.301 64 A HA 0.391 4.692 4.320 -0.030 0.000 0.298 64 A C 0.882 178.419 177.584 -0.078 0.000 1.185 64 A CA -1.132 50.870 52.037 -0.057 0.000 0.830 64 A CB 0.631 19.616 19.000 -0.025 0.000 1.112 64 A HN 0.158 8.227 8.150 -0.136 0.000 0.508 65 S N 2.725 118.411 115.700 -0.022 0.000 2.383 65 S HA -0.376 4.077 4.470 -0.029 0.000 0.229 65 S C 1.576 176.136 174.600 -0.066 0.000 1.030 65 S CA 2.778 60.980 58.200 0.004 0.000 1.002 65 S CB -0.100 63.197 63.200 0.162 0.000 0.829 65 S HN 0.763 9.076 8.310 0.006 0.000 0.467 66 E N -1.346 118.835 120.200 -0.032 0.000 2.478 66 E HA -0.124 4.209 4.350 -0.027 0.000 0.198 66 E C 0.136 176.722 176.600 -0.024 0.000 1.046 66 E CA 1.825 58.211 56.400 -0.024 0.000 0.870 66 E CB -0.574 29.122 29.700 -0.007 0.000 0.818 66 E HN 0.397 8.736 8.360 -0.014 0.013 0.527 67 L N -1.963 119.230 121.223 -0.050 0.000 2.959 67 L HA 0.290 4.627 4.340 -0.006 0.000 0.259 67 L C 0.331 177.149 176.870 -0.088 0.000 1.185 67 L CA -1.128 53.688 54.840 -0.040 0.000 0.998 67 L CB 1.016 43.058 42.059 -0.029 0.000 1.337 67 L HN -0.302 7.670 8.230 -0.073 0.215 0.555 68 I N 0.477 120.939 120.570 -0.181 0.000 2.194 68 I HA -0.483 3.436 4.170 -0.417 0.000 0.246 68 I C 1.696 177.736 176.117 -0.128 0.000 1.093 68 I CA 3.161 64.236 61.300 -0.375 0.000 1.355 68 I CB -1.184 36.305 38.000 -0.853 0.000 1.046 68 I HN -0.815 7.293 8.210 -0.172 0.000 0.413 69 E N -0.687 119.622 120.200 0.181 0.000 2.072 69 E HA -0.332 4.304 4.350 0.477 0.000 0.191 69 E C 2.028 178.712 176.600 0.140 0.000 0.985 69 E CA 3.263 59.846 56.400 0.306 0.000 0.801 69 E CB -0.507 29.334 29.700 0.235 0.000 0.750 69 E HN 0.414 8.871 8.360 0.173 0.006 0.452 70 K N -3.091 117.358 120.400 0.082 0.000 2.366 70 K HA -0.139 4.229 4.320 0.081 0.000 0.198 70 K C 1.635 178.285 176.600 0.084 0.000 1.044 70 K CA 1.235 57.565 56.287 0.073 0.000 0.973 70 K CB -0.560 31.973 32.500 0.055 0.000 0.767 70 K HN 0.012 8.203 8.250 0.061 0.096 0.475 71 R N -2.159 118.379 120.500 0.063 0.000 2.102 71 R HA 0.054 4.513 4.340 0.199 0.000 0.208 71 R C -0.839 175.584 176.300 0.205 0.000 1.131 71 R CA 0.974 57.149 56.100 0.124 0.000 1.054 71 R CB 1.783 32.042 30.300 -0.068 0.000 0.954 71 R HN 0.169 8.294 8.270 0.019 0.156 0.465 72 C N -1.433 117.927 119.300 0.101 0.000 2.382 72 C HA 0.671 5.447 4.460 0.244 -0.170 0.327 72 C C 0.817 175.900 174.990 0.154 0.000 1.250 72 C CA -1.337 57.771 59.018 0.150 0.000 1.707 72 C CB 3.083 30.878 27.740 0.092 0.000 2.272 72 C HN 0.379 8.508 8.230 0.016 0.111 0.506 73 R N 2.373 122.965 120.500 0.154 0.000 2.075 73 R HA -0.229 4.197 4.340 0.144 0.000 0.232 73 R C 0.475 176.883 176.300 0.179 0.000 1.126 73 R CA 3.495 59.681 56.100 0.142 0.000 0.963 73 R CB 0.477 30.832 30.300 0.091 0.000 0.858 73 R HN 0.311 8.674 8.270 0.156 0.000 0.435 74 R N -3.560 117.044 120.500 0.174 0.000 2.905 74 R HA 0.347 4.922 4.340 0.230 -0.097 0.260 74 R C -2.248 174.176 176.300 0.206 0.000 1.086 74 R CA -1.555 54.660 56.100 0.193 0.000 0.978 74 R CB 4.471 34.850 30.300 0.132 0.000 1.215 74 R HN -0.071 8.293 8.270 0.156 0.000 0.480 75 M N 2.200 121.942 119.600 0.237 0.000 2.263 75 M HA 0.451 5.317 4.480 0.229 -0.248 0.295 75 M C -2.372 174.046 176.300 0.196 0.000 1.028 75 M CA -0.804 54.636 55.300 0.233 0.000 0.921 75 M CB 4.481 37.241 32.600 0.267 0.000 1.601 75 M HN 0.590 9.029 8.290 0.249 0.000 0.440 76 V N 7.851 127.865 119.914 0.167 0.000 2.372 76 V HA 0.050 4.347 4.120 0.083 -0.127 0.261 76 V C -1.181 174.985 176.094 0.120 0.000 1.055 76 V CA -0.103 62.264 62.300 0.111 0.000 0.930 76 V CB -0.093 31.777 31.823 0.078 0.000 1.031 76 V HN 0.797 8.975 8.190 0.178 0.119 0.479 77 V N 9.353 129.318 119.914 0.084 0.000 2.304 77 V HA 0.066 4.224 4.120 0.063 0.000 0.262 77 V C -0.445 175.553 176.094 -0.160 0.000 1.061 77 V CA -0.687 61.627 62.300 0.024 0.000 0.872 77 V CB 0.039 31.943 31.823 0.135 0.000 1.077 77 V HN 0.583 8.710 8.190 0.073 0.108 0.480 78 V N 10.245 129.982 119.914 -0.294 0.000 2.364 78 V HA -0.120 4.069 4.120 -0.162 -0.166 0.252 78 V C -0.365 175.436 176.094 -0.489 0.000 1.075 78 V CA 0.265 62.414 62.300 -0.251 0.000 1.033 78 V CB -0.561 31.292 31.823 0.050 0.000 1.116 78 V HN 0.121 8.171 8.190 -0.233 0.000 0.488 79 V N 10.091 129.906 119.914 -0.165 0.000 2.326 79 V HA -0.110 4.007 4.120 -0.005 0.000 0.249 79 V C -1.387 174.801 176.094 0.157 0.000 1.114 79 V CA -0.234 62.108 62.300 0.071 0.000 1.028 79 V CB -2.386 29.693 31.823 0.426 0.000 1.170 79 V HN 0.225 8.373 8.190 -0.070 0.000 0.494 80 S N 5.510 121.328 115.700 0.197 0.000 2.638 80 S HA 0.353 4.913 4.470 0.149 0.000 0.302 80 S C 0.041 174.757 174.600 0.193 0.000 1.096 80 S CA -1.985 56.332 58.200 0.195 0.000 0.953 80 S CB 3.018 66.349 63.200 0.217 0.000 1.107 80 S HN -0.535 7.921 8.310 0.242 0.000 0.503 81 D N 3.057 123.528 120.400 0.118 0.000 2.123 81 D HA -0.348 4.315 4.640 0.038 0.000 0.196 81 D C 0.816 177.173 176.300 0.094 0.000 0.992 81 D CA 3.220 57.264 54.000 0.073 0.000 0.833 81 D CB -0.356 40.471 40.800 0.045 0.000 0.954 81 D HN 0.473 8.907 8.370 0.105 0.000 0.455 82 D N -1.278 119.198 120.400 0.127 0.000 2.183 82 D HA -0.247 4.438 4.640 0.074 0.000 0.203 82 D C 1.655 178.039 176.300 0.141 0.000 0.969 82 D CA 2.553 56.622 54.000 0.115 0.000 0.842 82 D CB 0.140 41.014 40.800 0.124 0.000 0.957 82 D HN 0.182 8.630 8.370 0.141 0.007 0.484 83 Y N 0.689 121.038 120.300 0.083 0.000 2.163 83 Y HA -0.244 4.355 4.550 0.080 0.000 0.288 83 Y C 1.406 177.353 175.900 0.079 0.000 1.136 83 Y CA 2.676 60.832 58.100 0.094 0.000 1.147 83 Y CB 0.256 38.801 38.460 0.142 0.000 0.987 83 Y HN -0.442 7.938 8.280 0.327 0.097 0.509 84 L N -6.229 115.087 121.223 0.154 0.000 2.353 84 L HA -0.285 4.063 4.340 0.013 0.000 0.220 84 L C 1.057 177.904 176.870 -0.038 0.000 1.133 84 L CA 1.548 56.416 54.840 0.046 0.000 0.798 84 L CB -0.092 42.015 42.059 0.080 0.000 0.922 84 L HN -0.312 8.082 8.230 0.273 0.000 0.445 85 Q N -5.772 114.010 119.800 -0.030 0.000 2.350 85 Q HA 0.016 4.335 4.340 -0.036 0.000 0.225 85 Q C 0.208 176.178 176.000 -0.052 0.000 0.878 85 Q CA -0.221 55.562 55.803 -0.033 0.000 0.935 85 Q CB 1.410 30.141 28.738 -0.010 0.000 1.099 85 Q HN -0.655 7.460 8.270 0.003 0.156 0.527 86 S N 0.570 116.223 115.700 -0.078 0.000 2.693 86 S HA 0.179 4.618 4.470 -0.051 0.000 0.276 86 S C 0.614 175.143 174.600 -0.117 0.000 1.192 86 S CA -0.612 57.540 58.200 -0.079 0.000 0.994 86 S CB 2.029 65.194 63.200 -0.058 0.000 1.012 86 S HN -0.471 7.668 8.310 -0.089 0.118 0.550 87 K N 1.117 121.469 120.400 -0.080 0.000 2.218 87 K HA -0.332 4.113 4.320 -0.043 -0.151 0.205 87 K C 1.735 178.298 176.600 -0.062 0.000 1.046 87 K CA 3.010 59.262 56.287 -0.057 0.000 0.933 87 K CB -0.112 32.365 32.500 -0.040 0.000 0.728 87 K HN 0.546 8.758 8.250 -0.063 0.000 0.454 88 E N -1.001 119.124 120.200 -0.125 0.000 2.070 88 E HA -0.370 3.979 4.350 -0.002 0.000 0.197 88 E C 2.343 178.821 176.600 -0.204 0.000 1.004 88 E CA 3.011 59.346 56.400 -0.109 0.000 0.805 88 E CB -1.244 28.405 29.700 -0.085 0.000 0.744 88 E HN -0.155 8.087 8.360 -0.134 0.039 0.451 89 C N -0.886 118.062 119.300 -0.588 0.000 2.429 89 C HA -0.266 3.859 4.460 -0.559 0.000 0.277 89 C C 1.280 176.214 174.990 -0.093 0.000 1.262 89 C CA 2.622 61.344 59.018 -0.493 0.000 1.733 89 C CB -0.700 26.763 27.740 -0.462 0.000 2.010 89 C HN -0.548 7.312 8.230 -0.616 0.000 0.483 90 D N -0.093 120.273 120.400 -0.057 0.000 2.117 90 D HA -0.320 4.314 4.640 -0.010 0.000 0.197 90 D C 2.333 178.669 176.300 0.059 0.000 0.987 90 D CA 3.804 57.806 54.000 0.003 0.000 0.829 90 D CB -0.372 40.428 40.800 0.001 0.000 0.961 90 D HN -0.788 7.446 8.370 -0.099 0.076 0.460 91 F N 2.095 122.024 119.950 -0.035 0.000 2.046 91 F HA -0.548 3.970 4.527 -0.014 0.000 0.297 91 F C 1.302 177.131 175.800 0.048 0.000 1.123 91 F CA 3.740 61.736 58.000 -0.006 0.000 1.199 91 F CB 0.173 39.169 39.000 -0.008 0.000 0.972 91 F HN 0.169 8.592 8.300 0.205 0.000 0.474 92 Q N -0.299 119.601 119.800 0.166 0.000 2.152 92 Q HA -0.405 3.981 4.340 0.076 0.000 0.206 92 Q C 2.574 178.623 176.000 0.082 0.000 0.985 92 Q CA 3.366 59.265 55.803 0.161 0.000 0.863 92 Q CB -0.453 28.517 28.738 0.386 0.000 0.904 92 Q HN 0.043 8.535 8.270 0.369 0.000 0.422 93 T N 2.494 117.070 114.554 0.036 0.000 2.737 93 T HA -0.391 3.944 4.350 -0.026 0.000 0.265 93 T C 1.780 176.423 174.700 -0.095 0.000 1.038 93 T CA 5.073 67.157 62.100 -0.026 0.000 1.144 93 T CB -0.307 68.549 68.868 -0.020 0.000 0.866 93 T HN 0.074 8.253 8.240 0.053 0.093 0.434 94 K N 1.231 121.570 120.400 -0.103 0.000 2.063 94 K HA -0.303 3.950 4.320 -0.112 0.000 0.208 94 K C 2.286 178.797 176.600 -0.147 0.000 1.048 94 K CA 2.635 58.845 56.287 -0.128 0.000 0.928 94 K CB -0.657 31.767 32.500 -0.127 0.000 0.713 94 K HN -0.006 8.193 8.250 -0.085 0.000 0.442 95 F N 0.873 120.608 119.950 -0.359 0.000 2.069 95 F HA -0.344 3.990 4.527 -0.322 0.000 0.298 95 F C 1.730 177.408 175.800 -0.204 0.000 1.113 95 F CA 2.675 60.474 58.000 -0.335 0.000 1.214 95 F CB -0.184 38.545 39.000 -0.451 0.000 0.978 95 F HN -0.194 7.995 8.300 -0.184 0.000 0.474 96 A N -0.196 122.418 122.820 -0.343 0.000 1.978 96 A HA -0.383 3.610 4.320 -0.545 0.000 0.220 96 A C 1.820 179.124 177.584 -0.466 0.000 1.170 96 A CA 3.031 54.799 52.037 -0.448 0.000 0.636 96 A CB -0.704 18.098 19.000 -0.332 0.000 0.810 96 A HN 0.101 8.196 8.150 -0.091 0.000 0.448 97 L N -4.990 116.029 121.223 -0.340 0.000 2.093 97 L HA -0.301 3.871 4.340 -0.279 0.000 0.208 97 L C 1.333 178.077 176.870 -0.210 0.000 1.085 97 L CA 2.332 57.020 54.840 -0.254 0.000 0.755 97 L CB -0.264 41.691 42.059 -0.174 0.000 0.904 97 L HN 0.183 8.146 8.230 -0.277 0.100 0.435 98 S N -2.777 112.785 115.700 -0.231 0.000 2.489 98 S HA -0.187 4.204 4.470 -0.132 0.000 0.228 98 S C 1.028 175.506 174.600 -0.203 0.000 0.995 98 S CA 2.034 60.124 58.200 -0.183 0.000 0.934 98 S CB 0.065 63.175 63.200 -0.150 0.000 0.771 98 S HN -0.559 7.497 8.310 -0.265 0.096 0.522 99 L N -0.552 120.495 121.223 -0.294 0.000 1.984 99 L HA 0.047 4.256 4.340 -0.218 0.000 0.207 99 L C 0.970 177.773 176.870 -0.110 0.000 1.111 99 L CA 1.212 55.908 54.840 -0.240 0.000 0.770 99 L CB 0.558 42.423 42.059 -0.323 0.000 0.900 99 L HN -0.958 6.886 8.230 -0.372 0.163 0.441 100 S N -6.150 109.518 115.700 -0.053 0.000 2.678 100 S HA 0.158 4.618 4.470 -0.018 0.000 0.290 100 S C -2.255 172.425 174.600 0.133 0.000 1.047 100 S CA -2.019 56.186 58.200 0.008 0.000 0.851 100 S CB 0.760 63.959 63.200 -0.002 0.000 1.058 100 S HN -0.769 7.509 8.310 -0.053 0.000 0.451 101 P HA -0.179 4.356 4.420 0.192 0.000 0.217 101 P C -0.681 176.721 177.300 0.170 0.000 1.158 101 P CA 2.315 65.513 63.100 0.164 0.000 0.887 101 P CB 0.239 31.975 31.700 0.061 0.000 0.792 102 G N -6.346 102.474 108.800 0.033 0.000 2.570 102 G HA2 0.070 3.951 3.960 -0.131 0.000 0.209 102 G HA3 0.070 3.999 3.960 -0.052 0.000 0.209 102 G C 0.715 175.523 174.900 -0.152 0.000 1.168 102 G CA -0.050 45.001 45.100 -0.081 0.000 0.831 102 G HN -0.098 8.212 8.290 0.034 0.000 0.564 103 A N 2.808 125.589 122.820 -0.065 0.000 1.948 103 A HA -0.333 3.954 4.320 -0.055 0.000 0.220 103 A C 1.555 179.095 177.584 -0.074 0.000 1.177 103 A CA 2.725 54.729 52.037 -0.055 0.000 0.636 103 A CB -0.836 18.152 19.000 -0.021 0.000 0.815 103 A HN 0.086 8.221 8.150 -0.025 0.000 0.449 104 H N -2.823 116.204 119.070 -0.072 0.000 2.387 104 H HA -0.418 4.057 4.556 -0.135 0.000 0.299 104 H C 1.442 176.750 175.328 -0.032 0.000 1.099 104 H CA 2.653 58.641 56.048 -0.099 0.000 1.315 104 H CB -0.381 29.294 29.762 -0.145 0.000 1.380 104 H HN -0.419 7.876 8.280 0.053 0.017 0.513 105 Q N -0.375 118.978 119.800 -0.746 0.000 2.079 105 Q HA -0.227 3.903 4.340 -0.350 0.000 0.200 105 Q C 3.034 178.940 176.000 -0.157 0.000 0.974 105 Q CA 2.771 58.290 55.803 -0.474 0.000 0.840 105 Q CB -0.108 28.339 28.738 -0.485 0.000 0.898 105 Q HN -0.191 7.402 8.270 -0.903 0.135 0.430 106 K N -3.324 117.002 120.400 -0.123 0.000 2.362 106 K HA -0.202 4.096 4.320 -0.037 0.000 0.200 106 K C 0.890 177.494 176.600 0.007 0.000 1.046 106 K CA 1.487 57.748 56.287 -0.042 0.000 0.952 106 K CB -0.479 32.004 32.500 -0.029 0.000 0.753 106 K HN -0.665 7.485 8.250 -0.167 0.000 0.466 107 R N -2.321 118.193 120.500 0.024 0.000 2.334 107 R HA -0.029 4.368 4.340 0.096 0.000 0.216 107 R C -1.673 174.718 176.300 0.151 0.000 0.905 107 R CA -0.052 56.105 56.100 0.096 0.000 1.064 107 R CB 0.738 31.098 30.300 0.100 0.000 1.046 107 R HN -0.756 7.306 8.270 -0.016 0.199 0.508 108 L N -1.186 120.107 121.223 0.118 0.000 2.319 108 L HA 0.564 5.205 4.340 0.192 -0.185 0.281 108 L C -1.330 175.589 176.870 0.081 0.000 1.005 108 L CA -1.262 53.669 54.840 0.151 0.000 0.828 108 L CB 1.875 44.055 42.059 0.201 0.000 1.227 108 L HN -0.791 7.299 8.230 0.063 0.178 0.415 109 I N 3.852 124.461 120.570 0.065 0.000 2.328 109 I HA 0.454 4.608 4.170 -0.027 0.000 0.287 109 I C -2.540 173.566 176.117 -0.018 0.000 1.012 109 I CA -3.186 58.113 61.300 -0.002 0.000 1.195 109 I CB 1.957 39.941 38.000 -0.025 0.000 1.350 109 I HN 0.212 8.479 8.210 0.094 0.000 0.464 110 P HA 0.416 5.101 4.420 0.008 -0.261 0.282 110 P C -1.199 175.999 177.300 -0.171 0.000 1.274 110 P CA -0.876 62.189 63.100 -0.057 0.000 0.770 110 P CB -0.096 31.597 31.700 -0.012 0.000 0.867 111 I N 4.552 125.034 120.570 -0.147 0.000 2.412 111 I HA 0.196 4.237 4.170 -0.216 0.000 0.296 111 I C -1.266 174.676 176.117 -0.292 0.000 0.987 111 I CA -2.461 58.698 61.300 -0.236 0.000 1.180 111 I CB 1.678 39.522 38.000 -0.261 0.000 1.340 111 I HN 0.777 8.803 8.210 -0.107 0.119 0.455 112 K N 6.496 126.724 120.400 -0.286 0.000 2.559 112 K HA 0.478 4.729 4.320 -0.116 0.000 0.249 112 K C -1.037 175.435 176.600 -0.213 0.000 0.958 112 K CA -1.448 54.745 56.287 -0.157 0.000 0.901 112 K CB 1.963 34.507 32.500 0.073 0.000 1.124 112 K HN -0.220 7.890 8.250 -0.233 0.000 0.437 113 Y N 3.228 123.496 120.300 -0.054 0.000 2.517 113 Y HA -0.243 4.316 4.550 0.015 0.000 0.281 113 Y C -0.188 175.570 175.900 -0.236 0.000 1.125 113 Y CA 1.884 59.882 58.100 -0.170 0.000 1.283 113 Y CB 0.510 38.643 38.460 -0.544 0.000 1.042 113 Y HN 0.547 8.709 8.280 -0.196 0.000 0.547 114 K N -5.264 115.115 120.400 -0.034 0.000 2.047 114 K HA 0.224 4.511 4.320 -0.055 0.000 0.244 114 K C -2.234 174.378 176.600 0.019 0.000 1.048 114 K CA -1.844 54.422 56.287 -0.036 0.000 0.871 114 K CB 3.089 35.563 32.500 -0.043 0.000 1.445 114 K HN -0.691 7.512 8.250 0.003 0.050 0.514 115 A N -0.523 122.311 122.820 0.023 0.000 2.457 115 A HA 0.320 4.677 4.320 0.061 0.000 0.283 115 A C -1.022 176.573 177.584 0.019 0.000 1.166 115 A CA -0.170 51.888 52.037 0.035 0.000 0.740 115 A CB 0.364 19.381 19.000 0.028 0.000 1.181 115 A HN 0.226 8.386 8.150 0.016 0.000 0.446 116 M N 2.854 122.457 119.600 0.004 0.000 2.705 116 M HA 0.251 4.725 4.480 -0.010 0.000 0.272 116 M C 0.199 176.460 176.300 -0.064 0.000 1.172 116 M CA -0.534 54.749 55.300 -0.028 0.000 0.901 116 M CB 1.236 33.810 32.600 -0.042 0.000 1.516 116 M HN -0.199 8.100 8.290 0.015 0.000 0.530 117 K N -1.243 119.109 120.400 -0.080 0.000 2.412 117 K HA 0.093 4.360 4.320 -0.089 0.000 0.202 117 K C -0.094 176.419 176.600 -0.146 0.000 1.102 117 K CA -0.049 56.183 56.287 -0.092 0.000 1.027 117 K CB 0.504 32.971 32.500 -0.055 0.000 0.931 117 K HN 0.092 8.302 8.250 -0.066 0.000 0.557 118 K N 1.388 121.684 120.400 -0.172 0.000 2.336 118 K HA -0.034 4.198 4.320 -0.147 0.000 0.262 118 K C -0.481 175.903 176.600 -0.361 0.000 0.992 118 K CA 0.448 56.611 56.287 -0.206 0.000 0.927 118 K CB 0.482 32.883 32.500 -0.166 0.000 0.956 118 K HN -0.461 7.703 8.250 -0.144 0.000 0.495 119 E N 0.829 120.859 120.200 -0.285 0.000 2.283 119 E HA 0.069 4.157 4.350 -0.436 0.000 0.267 119 E C -0.970 175.429 176.600 -0.335 0.000 1.045 119 E CA -0.603 55.608 56.400 -0.316 0.000 0.884 119 E CB 0.777 30.402 29.700 -0.125 0.000 1.106 119 E HN -0.100 8.149 8.360 -0.185 0.000 0.408 120 F N 1.310 121.208 119.950 -0.088 0.000 2.375 120 F HA 0.198 4.675 4.527 -0.083 0.000 0.333 120 F C -1.381 174.404 175.800 -0.025 0.000 1.104 120 F CA -2.384 55.567 58.000 -0.083 0.000 1.149 120 F CB -0.050 38.870 39.000 -0.133 0.000 1.190 120 F HN -0.158 8.097 8.300 -0.076 0.000 0.533 121 P HA 0.156 4.632 4.420 0.095 0.000 0.280 121 P C -0.107 177.275 177.300 0.136 0.000 1.244 121 P CA -0.612 62.569 63.100 0.135 0.000 0.784 121 P CB 1.294 33.062 31.700 0.115 0.000 0.913 122 S N 2.812 118.569 115.700 0.095 0.000 2.440 122 S HA -0.333 4.189 4.470 0.087 0.000 0.238 122 S C 1.116 175.781 174.600 0.108 0.000 1.010 122 S CA 2.524 60.776 58.200 0.086 0.000 0.972 122 S CB -0.059 63.177 63.200 0.061 0.000 0.774 122 S HN 0.499 8.855 8.310 0.076 0.000 0.501 123 I N -1.608 119.023 120.570 0.101 0.000 2.700 123 I HA -0.233 3.988 4.170 0.086 0.000 0.261 123 I C -0.182 176.090 176.117 0.257 0.000 1.219 123 I CA 1.732 63.097 61.300 0.109 0.000 1.463 123 I CB 0.198 38.203 38.000 0.008 0.000 1.092 123 I HN -0.126 8.077 8.210 0.083 0.057 0.452 124 L N -8.109 113.231 121.223 0.195 0.000 2.718 124 L HA 0.517 5.175 4.340 0.198 -0.199 0.247 124 L C -1.047 175.865 176.870 0.070 0.000 1.028 124 L CA 0.306 55.252 54.840 0.177 0.000 1.031 124 L CB 1.349 43.541 42.059 0.221 0.000 1.910 124 L HN -0.434 7.846 8.230 0.160 0.047 0.526 125 R N -0.479 120.029 120.500 0.014 0.000 3.121 125 R HA -0.424 3.678 4.340 -0.396 0.000 0.233 125 R C -0.891 175.191 176.300 -0.364 0.000 0.884 125 R CA 1.149 57.114 56.100 -0.226 0.000 0.600 125 R CB -2.482 27.793 30.300 -0.042 0.000 1.023 125 R HN -0.260 8.073 8.270 0.105 0.000 0.482 126 F N -5.514 114.079 119.950 -0.594 0.000 2.336 126 F HA -0.208 4.130 4.527 -0.316 0.000 0.260 126 F C -0.187 175.468 175.800 -0.241 0.000 1.047 126 F CA -0.414 57.316 58.000 -0.450 0.000 0.990 126 F CB -2.044 36.579 39.000 -0.629 0.000 1.237 126 F HN -0.207 7.998 8.300 -0.136 0.014 0.802 127 I N 1.093 121.652 120.570 -0.018 0.000 2.162 127 I HA -0.122 4.024 4.170 -0.040 0.000 0.238 127 I C -0.386 175.681 176.117 -0.084 0.000 1.076 127 I CA 1.799 63.070 61.300 -0.049 0.000 1.353 127 I CB 0.678 38.648 38.000 -0.051 0.000 1.063 127 I HN -0.186 8.030 8.210 0.009 0.000 0.408 128 T N 0.556 115.032 114.554 -0.130 0.000 3.160 128 T HA 0.085 4.340 4.350 -0.159 0.000 0.344 128 T C -1.846 172.696 174.700 -0.263 0.000 0.981 128 T CA -0.473 61.528 62.100 -0.164 0.000 1.170 128 T CB 0.544 69.348 68.868 -0.106 0.000 1.016 128 T HN -0.275 7.890 8.240 -0.124 0.000 0.492 129 V N 6.569 126.227 119.914 -0.427 0.000 2.644 129 V HA 0.515 4.574 4.120 -0.500 -0.239 0.295 129 V C -0.601 175.278 176.094 -0.358 0.000 1.053 129 V CA -2.125 59.822 62.300 -0.589 0.000 0.987 129 V CB 1.465 32.479 31.823 -1.349 0.000 1.006 129 V HN -0.081 7.861 8.190 -0.413 0.000 0.472 130 C N 8.484 127.619 119.300 -0.276 0.000 2.264 130 C HA 0.217 4.601 4.460 -0.126 0.000 0.322 130 C C -1.849 173.178 174.990 0.062 0.000 1.210 130 C CA -1.441 57.501 59.018 -0.127 0.000 1.539 130 C CB 1.232 28.808 27.740 -0.273 0.000 2.167 130 C HN 0.318 8.371 8.230 -0.295 0.000 0.463 131 D N 9.985 130.402 120.400 0.028 0.000 2.402 131 D HA 0.145 4.950 4.640 -0.050 -0.195 0.235 131 D C 0.216 176.453 176.300 -0.105 0.000 1.226 131 D CA 0.167 54.153 54.000 -0.024 0.000 0.918 131 D CB -0.410 40.363 40.800 -0.044 0.000 1.043 131 D HN 0.563 8.924 8.370 -0.015 0.000 0.506 132 Y N 7.824 127.865 120.300 -0.432 0.000 2.403 132 Y HA -0.316 3.345 4.550 -1.482 0.000 0.291 132 Y C -0.094 175.556 175.900 -0.416 0.000 1.143 132 Y CA 2.597 60.170 58.100 -0.878 0.000 1.257 132 Y CB 0.301 38.285 38.460 -0.793 0.000 0.984 132 Y HN -0.140 8.081 8.280 -0.097 0.000 0.550 133 T N -1.985 112.417 114.554 -0.254 0.000 3.035 133 T HA -0.224 3.971 4.350 -0.258 0.000 0.268 133 T C -0.136 174.429 174.700 -0.224 0.000 1.109 133 T CA 1.145 63.114 62.100 -0.217 0.000 1.119 133 T CB 0.100 68.916 68.868 -0.087 0.000 0.900 133 T HN -0.794 7.321 8.240 -0.137 0.043 0.503 134 N N 2.156 120.722 118.700 -0.223 0.000 2.469 134 N HA 0.433 5.094 4.740 -0.131 0.000 0.253 134 N C -1.882 173.510 175.510 -0.196 0.000 0.970 134 N CA -2.768 50.186 53.050 -0.160 0.000 0.940 134 N CB 0.267 38.699 38.487 -0.091 0.000 1.128 134 N HN -0.633 7.432 8.380 -0.239 0.171 0.503 135 P HA 0.046 4.340 4.420 -0.209 0.000 0.223 135 P C -0.235 177.013 177.300 -0.086 0.000 1.144 135 P CA 1.530 64.540 63.100 -0.150 0.000 0.783 135 P CB 0.103 31.739 31.700 -0.106 0.000 0.771 136 C N -5.544 113.719 119.300 -0.062 0.000 2.429 136 C HA -0.225 4.232 4.460 -0.005 0.000 0.277 136 C C 1.127 176.117 174.990 -0.000 0.000 1.262 136 C CA 2.484 61.490 59.018 -0.019 0.000 1.733 136 C CB 0.347 28.079 27.740 -0.013 0.000 2.010 136 C HN -0.298 7.833 8.230 -0.072 0.056 0.483 137 T N -2.788 111.751 114.554 -0.025 0.000 3.014 137 T HA 0.055 4.414 4.350 0.015 0.000 0.250 137 T C -0.155 174.545 174.700 -0.000 0.000 1.060 137 T CA 0.908 63.006 62.100 -0.003 0.000 1.040 137 T CB 0.778 69.651 68.868 0.009 0.000 0.971 137 T HN -0.641 7.565 8.240 -0.056 0.000 0.497 138 K N 3.205 123.538 120.400 -0.112 0.000 2.243 138 K HA -0.084 4.105 4.320 -0.218 0.000 0.232 138 K C -1.096 175.449 176.600 -0.092 0.000 1.237 138 K CA 0.716 56.865 56.287 -0.230 0.000 1.161 138 K CB -1.329 30.871 32.500 -0.499 0.000 1.505 138 K HN -0.358 7.723 8.250 -0.144 0.083 0.271 139 S N 3.619 119.330 115.700 0.018 0.000 3.829 139 S HA 0.228 4.747 4.470 0.081 0.000 0.201 139 S C 0.099 174.831 174.600 0.220 0.000 1.005 139 S CA 0.152 58.429 58.200 0.128 0.000 0.935 139 S CB 1.145 64.477 63.200 0.219 0.000 1.181 139 S HN 0.321 8.582 8.310 0.010 0.055 0.622 140 W N 0.881 122.200 121.300 0.032 0.000 2.987 140 W HA 0.231 4.928 4.660 0.061 0.000 0.441 140 W C -0.638 175.894 176.519 0.022 0.000 0.853 140 W CA -2.816 54.553 57.345 0.040 0.000 2.222 140 W CB -1.629 27.851 29.460 0.034 0.000 1.139 140 W HN 0.168 8.674 8.180 0.544 0.000 0.819 141 F N 1.597 121.298 119.950 -0.414 0.000 2.065 141 F HA -0.373 3.739 4.527 -0.692 0.000 0.298 141 F C 0.795 176.318 175.800 -0.461 0.000 1.112 141 F CA 4.564 62.195 58.000 -0.616 0.000 1.212 141 F CB 0.413 38.980 39.000 -0.722 0.000 0.975 141 F HN -0.319 7.924 8.300 -0.026 0.042 0.476 142 W N -5.134 116.235 121.300 0.116 0.000 2.363 142 W HA -0.305 4.336 4.660 -0.031 0.000 0.296 142 W C 2.011 178.477 176.519 -0.089 0.000 1.212 142 W CA 2.656 60.011 57.345 0.016 0.000 1.260 142 W CB -0.475 29.049 29.460 0.106 0.000 1.131 142 W HN -0.028 7.971 8.180 -0.302 0.000 0.530 143 T N 1.423 116.073 114.554 0.160 0.000 2.904 143 T HA -0.281 4.193 4.350 0.062 -0.086 0.267 143 T C 2.056 176.797 174.700 0.067 0.000 1.059 143 T CA 4.182 66.367 62.100 0.141 0.000 1.137 143 T CB -0.682 68.377 68.868 0.318 0.000 0.879 143 T HN -0.764 7.601 8.240 0.208 0.000 0.467 144 R N 2.824 123.068 120.500 -0.426 0.000 2.066 144 R HA -0.341 3.585 4.340 -0.689 0.000 0.232 144 R C 1.851 177.905 176.300 -0.411 0.000 1.131 144 R CA 3.750 59.360 56.100 -0.818 0.000 0.955 144 R CB -0.234 29.174 30.300 -1.486 0.000 0.851 144 R HN 0.274 8.126 8.270 -0.516 0.108 0.432 145 L N -0.844 120.106 121.223 -0.454 0.000 2.012 145 L HA -0.325 3.828 4.340 -0.313 0.000 0.210 145 L C 1.513 178.333 176.870 -0.083 0.000 1.073 145 L CA 3.022 57.687 54.840 -0.291 0.000 0.748 145 L CB -0.519 41.364 42.059 -0.293 0.000 0.891 145 L HN 0.113 7.975 8.230 -0.613 0.000 0.431 146 A N -2.215 120.603 122.820 -0.002 0.000 1.940 146 A HA -0.449 3.914 4.320 0.071 0.000 0.219 146 A C 1.643 179.338 177.584 0.185 0.000 1.176 146 A CA 3.436 55.526 52.037 0.089 0.000 0.631 146 A CB -0.899 18.149 19.000 0.081 0.000 0.814 146 A HN 0.332 8.364 8.150 -0.018 0.107 0.446 147 K N 0.193 120.734 120.400 0.235 0.000 2.001 147 K HA -0.168 4.323 4.320 0.285 0.000 0.208 147 K C 2.077 178.709 176.600 0.054 0.000 1.048 147 K CA 2.095 58.521 56.287 0.232 0.000 0.932 147 K CB -0.453 32.229 32.500 0.304 0.000 0.715 147 K HN -0.006 8.150 8.250 0.179 0.202 0.437 148 A N -1.247 121.575 122.820 0.004 0.000 1.978 148 A HA -0.321 3.992 4.320 -0.012 0.000 0.220 148 A C 1.832 179.415 177.584 -0.001 0.000 1.170 148 A CA 2.974 54.999 52.037 -0.021 0.000 0.636 148 A CB -0.466 18.491 19.000 -0.070 0.000 0.810 148 A HN -0.167 7.969 8.150 -0.024 0.000 0.448 149 L N -3.696 117.535 121.223 0.013 0.000 2.007 149 L HA -0.372 3.984 4.340 0.026 0.000 0.205 149 L C 2.541 179.427 176.870 0.027 0.000 1.073 149 L CA 2.624 57.481 54.840 0.028 0.000 0.744 149 L CB -0.260 41.822 42.059 0.039 0.000 0.898 149 L HN -0.016 8.126 8.230 0.014 0.097 0.435 150 S N -0.331 115.395 115.700 0.043 0.000 2.420 150 S HA -0.340 4.144 4.470 0.024 0.000 0.237 150 S C 0.821 175.402 174.600 -0.031 0.000 1.023 150 S CA 2.714 60.928 58.200 0.023 0.000 0.991 150 S CB 0.042 63.282 63.200 0.067 0.000 0.792 150 S HN -0.143 8.103 8.310 0.075 0.109 0.488 151 L N 3.379 124.581 121.223 -0.034 0.000 2.385 151 L HA 0.231 4.544 4.340 -0.045 0.000 0.281 151 L C -2.286 174.571 176.870 -0.022 0.000 1.106 151 L CA -1.990 52.833 54.840 -0.029 0.000 0.856 151 L CB -0.401 41.653 42.059 -0.009 0.000 1.186 151 L HN -0.665 7.526 8.230 -0.019 0.027 0.453 152 P HA 0.083 4.419 4.420 -0.140 0.000 0.263 152 P C 0.375 177.650 177.300 -0.041 0.000 1.276 152 P CA 0.299 63.274 63.100 -0.208 0.000 0.986 152 P CB -0.554 30.775 31.700 -0.619 0.000 1.105 153 L N 0.956 122.203 121.223 0.039 0.000 3.566 153 L HA -0.496 3.888 4.340 0.072 0.000 0.053 153 L C 0.183 177.104 176.870 0.084 0.000 4.298 153 L CA 3.110 58.009 54.840 0.097 0.000 0.730 153 L CB -1.685 40.469 42.059 0.159 0.000 3.468 153 L HN 0.090 8.328 8.230 0.014 0.000 0.746 154 E N -4.283 115.986 120.200 0.115 0.000 3.957 154 E HA 0.113 4.442 4.350 -0.035 0.000 0.172 154 E C -0.870 175.596 176.600 -0.223 0.000 1.032 154 E CA -1.395 54.961 56.400 -0.074 0.000 1.491 154 E CB 0.176 29.790 29.700 -0.144 0.000 1.151 154 E HN -0.107 8.411 8.360 0.262 0.000 0.410 155 H N 3.467 122.455 119.070 -0.137 0.000 3.253 155 H HA -0.150 4.373 4.556 -0.055 0.000 0.250 155 H C 0.128 175.417 175.328 -0.065 0.000 1.051 155 H CA 0.508 56.542 56.048 -0.023 0.000 1.458 155 H CB -0.909 28.959 29.762 0.177 0.000 1.549 155 H HN 0.346 8.860 8.280 0.389 0.000 0.506 156 H N 7.658 126.720 119.070 -0.015 0.000 3.513 156 H HA -0.084 4.467 4.556 -0.224 -0.129 0.253 156 H C -0.104 175.038 175.328 -0.311 0.000 1.514 156 H CA 0.839 56.783 56.048 -0.173 0.000 1.565 156 H CB -1.870 27.802 29.762 -0.151 0.000 1.776 156 H HN 0.446 8.603 8.280 -0.205 0.000 0.562 157 H N 3.431 122.445 119.070 -0.094 0.000 2.408 157 H HA 0.124 4.648 4.556 -0.054 0.000 0.271 157 H C 0.239 175.477 175.328 -0.150 0.000 0.957 157 H CA 0.920 56.926 56.048 -0.070 0.000 1.170 157 H CB 2.166 31.931 29.762 0.004 0.000 1.458 157 H HN 0.078 8.326 8.280 -0.006 0.028 0.491 158 H N 0.228 119.308 119.070 0.017 0.000 3.513 158 H HA -0.150 4.202 4.556 -0.340 0.000 0.253 158 H C 0.111 175.331 175.328 -0.181 0.000 1.514 158 H CA 0.051 55.990 56.048 -0.183 0.000 1.565 158 H CB -2.087 27.613 29.762 -0.102 0.000 1.776 158 H HN 0.125 8.439 8.280 0.056 0.000 0.562 159 H N 1.912 120.926 119.070 -0.093 0.000 2.828 159 H HA -0.498 3.856 4.556 -0.336 0.000 0.088 159 H C -0.819 174.131 175.328 -0.630 0.000 0.590 159 H CA 3.148 59.017 56.048 -0.299 0.000 1.697 159 H CB -0.993 28.703 29.762 -0.109 0.000 1.949 159 H HN 0.271 8.283 8.280 -0.417 0.018 0.926 160 H N 0.000 119.111 119.070 0.068 0.000 2.539 160 H HA 0.000 4.544 4.556 -0.021 0.000 0.296 160 H CA 0.000 56.054 56.048 0.010 0.000 1.023 160 H CB 0.000 29.773 29.762 0.018 0.000 1.292 160 H HN 0.000 8.308 8.280 0.099 0.031 0.496