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 2o4e_20_A DATA FIRST_RESID 1 DATA SEQUENCE MGSSHHHHHH SSGLVPRGSH MASKLKEAAE VTGSVSLEAL EEVQVGENLE DATA SEQUENCE VGVGIDELVN AEAFAYDFTL NYDENAFEYV EAISDDGVFV NAKKIEDGKV DATA SEQUENCE RVLVSSLTGE PLPAKEVLAK VVLRAEAKAE GSNLSVTNSS VGDGEGLVHE DATA SEQUENCE IAGTEKTVNI IEGTS 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 G N 2.204 111.003 108.800 -0.002 0.000 4.504 2 G HA2 -0.002 3.958 3.960 0.001 0.000 0.229 2 G HA3 -0.002 3.955 3.960 -0.004 0.000 0.229 2 G C -1.024 173.871 174.900 -0.009 0.000 3.132 2 G CA -0.298 44.800 45.100 -0.003 0.000 0.731 2 G HN -0.025 8.263 8.290 -0.003 0.000 0.253 3 S N 1.555 117.252 115.700 -0.006 0.000 2.430 3 S HA 0.271 4.729 4.470 -0.020 0.000 0.282 3 S C -0.393 174.206 174.600 -0.001 0.000 1.186 3 S CA 0.291 58.485 58.200 -0.011 0.000 1.060 3 S CB 0.368 63.559 63.200 -0.015 0.000 0.966 3 S HN -0.190 8.119 8.310 -0.001 0.000 0.501 4 S N 5.708 121.404 115.700 -0.007 0.000 2.685 4 S HA 0.355 4.802 4.470 -0.038 0.000 0.282 4 S C -1.574 173.052 174.600 0.043 0.000 1.159 4 S CA -0.167 58.010 58.200 -0.038 0.000 0.833 4 S CB 1.921 65.043 63.200 -0.130 0.000 1.151 4 S HN 0.176 8.477 8.310 -0.016 0.000 0.485 5 H N -3.224 115.616 119.070 -0.383 0.000 1.876 5 H HA 0.071 4.534 4.556 -0.154 0.000 0.124 5 H C -0.986 174.228 175.328 -0.191 0.000 0.939 5 H CA -0.071 55.831 56.048 -0.243 0.000 0.511 5 H CB 0.001 29.654 29.762 -0.181 0.000 0.417 5 H HN 0.557 8.477 8.280 -0.600 0.000 0.269 6 H N 0.183 118.859 119.070 -0.656 0.000 2.497 6 H HA 0.274 4.709 4.556 -0.201 0.000 0.348 6 H C -0.752 174.368 175.328 -0.347 0.000 1.335 6 H CA -1.190 54.606 56.048 -0.419 0.000 1.395 6 H CB 0.890 30.337 29.762 -0.525 0.000 1.658 6 H HN -0.184 6.817 8.280 -2.132 0.000 0.613 7 H N 0.041 119.171 119.070 0.100 0.000 2.924 7 H HA 0.310 4.994 4.556 0.213 0.000 0.333 7 H C -0.513 174.851 175.328 0.060 0.000 0.979 7 H CA -0.345 55.776 56.048 0.122 0.000 1.326 7 H CB 1.726 31.531 29.762 0.072 0.000 1.600 7 H HN 0.122 8.489 8.280 0.145 0.000 0.520 8 H N 4.490 123.687 119.070 0.211 0.000 2.256 8 H HA -0.141 4.425 4.556 0.015 0.000 0.301 8 H C 0.417 175.844 175.328 0.166 0.000 1.062 8 H CA 1.736 57.852 56.048 0.113 0.000 1.283 8 H CB 1.034 30.849 29.762 0.088 0.000 1.379 8 H HN 0.399 8.942 8.280 0.438 0.000 0.493 9 H N -1.855 117.359 119.070 0.239 0.000 3.275 9 H HA 0.157 4.773 4.556 0.100 0.000 0.326 9 H C -1.302 174.013 175.328 -0.021 0.000 1.096 9 H CA 0.251 56.353 56.048 0.090 0.000 1.579 9 H CB 0.153 29.926 29.762 0.017 0.000 1.834 9 H HN -0.284 8.264 8.280 0.445 0.000 0.510 10 H N 5.393 124.562 119.070 0.164 0.000 2.651 10 H HA 0.302 4.988 4.556 0.216 0.000 0.252 10 H C -0.984 174.361 175.328 0.028 0.000 1.365 10 H CA -0.025 56.110 56.048 0.145 0.000 1.539 10 H CB 0.812 30.656 29.762 0.136 0.000 1.621 10 H HN 0.245 8.594 8.280 0.114 0.000 0.526 11 S N 3.130 118.908 115.700 0.130 0.000 2.593 11 S HA 0.282 4.759 4.470 0.012 0.000 0.297 11 S C -0.696 173.946 174.600 0.070 0.000 1.112 11 S CA 0.142 58.374 58.200 0.053 0.000 1.043 11 S CB 1.241 64.454 63.200 0.022 0.000 1.054 11 S HN 0.310 8.753 8.310 0.222 0.000 0.516 12 S N 0.658 116.380 115.700 0.037 0.000 2.697 12 S HA 0.339 4.834 4.470 0.042 0.000 0.289 12 S C 0.400 175.010 174.600 0.017 0.000 1.149 12 S CA -0.321 57.899 58.200 0.033 0.000 0.850 12 S CB 0.962 64.181 63.200 0.032 0.000 1.151 12 S HN -0.026 8.293 8.310 0.016 0.000 0.491 13 G N 1.068 109.877 108.800 0.014 0.000 2.695 13 G HA2 0.039 4.002 3.960 0.005 0.000 0.219 13 G HA3 0.039 4.003 3.960 0.006 0.000 0.219 13 G C -0.754 174.146 174.900 0.000 0.000 1.295 13 G CA 0.143 45.247 45.100 0.006 0.000 0.882 13 G HN 0.013 8.314 8.290 0.017 0.000 0.570 14 L N -0.181 121.042 121.223 0.000 0.000 3.608 14 L HA -0.225 4.112 4.340 -0.004 0.000 0.422 14 L C -0.713 176.152 176.870 -0.008 0.000 1.260 14 L CA -0.643 54.194 54.840 -0.005 0.000 0.889 14 L CB 0.143 42.198 42.059 -0.007 0.000 1.821 14 L HN -0.222 8.010 8.230 0.003 0.000 0.884 15 V N -1.976 117.934 119.914 -0.006 0.000 2.255 15 V HA -0.143 3.973 4.120 -0.008 0.000 0.247 15 V C -1.301 174.786 176.094 -0.012 0.000 1.051 15 V CA 0.750 63.045 62.300 -0.008 0.000 1.018 15 V CB -1.636 30.184 31.823 -0.006 0.000 0.641 15 V HN -0.117 8.070 8.190 -0.004 0.000 0.445 16 P HA -0.123 4.288 4.420 -0.015 0.000 0.262 16 P C -0.867 176.418 177.300 -0.024 0.000 1.151 16 P CA 1.105 64.195 63.100 -0.017 0.000 0.757 16 P CB 0.251 31.941 31.700 -0.017 0.000 0.754 17 R N 1.738 122.222 120.500 -0.026 0.000 2.571 17 R HA -0.079 4.242 4.340 -0.032 0.000 0.259 17 R C 0.059 176.328 176.300 -0.051 0.000 1.226 17 R CA -0.368 55.713 56.100 -0.033 0.000 1.157 17 R CB 0.648 30.933 30.300 -0.025 0.000 1.220 17 R HN 0.122 8.379 8.270 -0.022 0.000 0.605 18 G N 0.394 109.156 108.800 -0.062 0.000 3.391 18 G HA2 -0.167 3.739 3.960 -0.091 0.000 0.683 18 G HA3 -0.167 3.731 3.960 -0.104 0.000 0.683 18 G C -1.603 173.202 174.900 -0.158 0.000 1.071 18 G CA -0.433 44.606 45.100 -0.102 0.000 0.904 18 G HN 0.420 8.680 8.290 -0.050 0.000 0.452 19 S N 2.539 118.137 115.700 -0.170 0.000 2.632 19 S HA 0.828 5.152 4.470 -0.244 0.000 0.289 19 S C -0.566 173.905 174.600 -0.215 0.000 1.115 19 S CA -1.160 56.926 58.200 -0.190 0.000 0.889 19 S CB 2.306 65.462 63.200 -0.074 0.000 1.116 19 S HN 0.243 8.477 8.310 -0.126 0.000 0.486 20 H N 0.200 119.270 119.070 0.001 0.000 2.748 20 H HA 0.224 4.781 4.556 0.001 0.000 0.315 20 H C -0.567 174.761 175.328 0.001 0.000 1.429 20 H CA -0.719 55.329 56.048 0.001 0.000 1.444 20 H CB 1.078 30.841 29.762 0.001 0.000 1.827 20 H HN 0.212 8.471 8.280 -0.036 0.000 0.754 21 M N 2.234 121.931 119.600 0.161 0.000 2.206 21 M HA 0.098 4.617 4.480 0.064 0.000 0.353 21 M C -1.213 175.119 176.300 0.054 0.000 1.242 21 M CA -0.092 55.254 55.300 0.076 0.000 1.179 21 M CB -0.916 31.713 32.600 0.049 0.000 1.374 21 M HN 0.170 8.567 8.290 0.179 0.000 0.427 22 A N 4.771 127.621 122.820 0.049 0.000 2.540 22 A HA 0.237 4.571 4.320 0.024 0.000 0.297 22 A C -1.720 175.879 177.584 0.025 0.000 1.056 22 A CA -0.337 51.721 52.037 0.034 0.000 0.700 22 A CB 1.803 20.827 19.000 0.040 0.000 1.280 22 A HN 0.405 8.585 8.150 0.051 0.000 0.398 23 S N 1.292 117.003 115.700 0.018 0.000 2.433 23 S HA 0.237 4.716 4.470 0.015 0.000 0.310 23 S C -0.062 174.545 174.600 0.012 0.000 1.097 23 S CA -0.242 57.967 58.200 0.014 0.000 1.103 23 S CB 0.335 63.543 63.200 0.013 0.000 0.992 23 S HN 0.132 8.452 8.310 0.016 0.000 0.469 24 K N 6.107 126.513 120.400 0.010 0.000 2.306 24 K HA 0.045 4.369 4.320 0.008 0.000 0.200 24 K C -0.856 175.748 176.600 0.007 0.000 1.083 24 K CA 0.370 56.661 56.287 0.007 0.000 0.959 24 K CB 0.352 32.854 32.500 0.004 0.000 0.994 24 K HN 0.293 8.549 8.250 0.010 0.000 0.492 25 L N 1.647 122.873 121.223 0.006 0.000 2.261 25 L HA 0.051 4.395 4.340 0.008 0.000 0.289 25 L C -0.146 176.730 176.870 0.011 0.000 1.059 25 L CA -0.306 54.539 54.840 0.008 0.000 0.816 25 L CB -0.275 41.788 42.059 0.007 0.000 1.191 25 L HN -0.203 8.031 8.230 0.006 0.000 0.431 26 K N 5.433 125.840 120.400 0.012 0.000 2.336 26 K HA -0.115 4.212 4.320 0.012 0.000 0.262 26 K C -0.344 176.265 176.600 0.014 0.000 0.992 26 K CA 0.283 56.578 56.287 0.012 0.000 0.927 26 K CB 0.521 33.029 32.500 0.012 0.000 0.956 26 K HN 0.205 8.462 8.250 0.012 0.000 0.495 27 E N -2.507 117.701 120.200 0.014 0.000 8.077 27 E HA -0.302 4.056 4.350 0.013 0.000 0.162 27 E C -1.753 174.857 176.600 0.017 0.000 1.458 27 E CA 1.132 57.541 56.400 0.015 0.000 2.527 27 E CB -0.081 29.629 29.700 0.016 0.000 1.500 27 E HN 0.004 8.372 8.360 0.012 0.000 0.455 28 A N -0.606 122.226 122.820 0.019 0.000 2.456 28 A HA 0.262 4.597 4.320 0.025 0.000 0.288 28 A C -1.345 176.255 177.584 0.027 0.000 1.042 28 A CA 0.431 52.482 52.037 0.023 0.000 0.738 28 A CB 0.984 19.995 19.000 0.019 0.000 1.266 28 A HN 0.146 8.307 8.150 0.018 0.000 0.407 29 A N 3.577 126.420 122.820 0.039 0.000 2.674 29 A HA 0.155 4.494 4.320 0.031 0.000 0.286 29 A C -1.305 176.321 177.584 0.069 0.000 0.980 29 A CA -0.311 51.754 52.037 0.047 0.000 1.028 29 A CB 0.390 19.424 19.000 0.056 0.000 1.199 29 A HN 0.267 8.443 8.150 0.043 0.000 0.499 30 E N 0.311 120.547 120.200 0.059 0.000 2.338 30 E HA -0.132 4.293 4.350 0.125 0.000 0.272 30 E C -0.777 175.855 176.600 0.052 0.000 1.029 30 E CA -0.710 55.736 56.400 0.077 0.000 0.872 30 E CB 0.573 30.306 29.700 0.055 0.000 1.015 30 E HN -0.460 7.926 8.360 0.043 0.000 0.417 31 V N 2.170 122.124 119.914 0.066 0.000 2.904 31 V HA 0.140 4.501 4.120 -0.017 -0.252 0.305 31 V C 0.763 176.869 176.094 0.020 0.000 1.067 31 V CA -0.612 61.692 62.300 0.007 0.000 1.044 31 V CB 0.861 32.649 31.823 -0.057 0.000 1.050 31 V HN 0.256 8.529 8.190 0.139 0.000 0.475 32 T N 4.016 118.570 114.554 -0.000 0.000 2.812 32 T HA -0.165 4.191 4.350 0.011 0.000 0.264 32 T C 0.536 175.243 174.700 0.012 0.000 1.042 32 T CA 1.624 63.727 62.100 0.004 0.000 1.140 32 T CB 0.031 68.894 68.868 -0.009 0.000 0.870 32 T HN 0.282 8.512 8.240 -0.017 0.000 0.445 33 G N 1.362 110.165 108.800 0.005 0.000 3.129 33 G HA2 -0.266 3.751 3.960 0.009 0.000 0.304 33 G HA3 -0.266 3.722 3.960 0.045 0.000 0.304 33 G C -1.757 173.149 174.900 0.010 0.000 0.679 33 G CA -0.006 45.105 45.100 0.019 0.000 0.812 33 G HN -0.361 7.922 8.290 -0.011 0.000 0.409 34 S N 2.366 118.060 115.700 -0.012 0.000 2.533 34 S HA 0.346 4.815 4.470 -0.002 0.000 0.271 34 S C -1.158 173.410 174.600 -0.053 0.000 1.143 34 S CA -0.763 57.424 58.200 -0.022 0.000 0.891 34 S CB 2.617 65.799 63.200 -0.030 0.000 1.105 34 S HN 0.369 8.663 8.310 -0.027 0.000 0.468 35 V N 1.622 121.511 119.914 -0.041 0.000 2.567 35 V HA 0.584 4.771 4.120 -0.141 -0.152 0.289 35 V C -0.993 175.043 176.094 -0.096 0.000 1.049 35 V CA -2.464 59.790 62.300 -0.077 0.000 0.969 35 V CB 1.704 33.513 31.823 -0.022 0.000 0.995 35 V HN 0.439 8.618 8.190 -0.018 0.000 0.471 36 S N 4.600 120.219 115.700 -0.135 0.000 2.423 36 S HA 0.147 4.902 4.470 -0.088 -0.338 0.317 36 S C -1.217 173.318 174.600 -0.109 0.000 1.065 36 S CA -0.775 57.358 58.200 -0.112 0.000 1.111 36 S CB 0.410 63.538 63.200 -0.120 0.000 0.968 36 S HN 0.431 8.487 8.310 -0.187 0.141 0.474 37 L N 6.193 127.364 121.223 -0.086 0.000 2.255 37 L HA 0.097 4.372 4.340 -0.108 0.000 0.289 37 L C -1.584 175.248 176.870 -0.063 0.000 1.046 37 L CA -0.271 54.519 54.840 -0.084 0.000 0.816 37 L CB 0.053 42.071 42.059 -0.069 0.000 1.197 37 L HN 0.617 8.803 8.230 -0.072 0.000 0.427 38 E N 6.812 126.974 120.200 -0.063 0.000 2.265 38 E HA 0.226 4.553 4.350 -0.039 0.000 0.262 38 E C -2.546 174.030 176.600 -0.039 0.000 0.889 38 E CA -0.893 55.480 56.400 -0.045 0.000 0.789 38 E CB 2.986 32.660 29.700 -0.043 0.000 1.221 38 E HN -0.023 8.292 8.360 -0.076 0.000 0.414 39 A N 1.826 124.629 122.820 -0.029 0.000 2.586 39 A HA 0.194 4.502 4.320 -0.021 0.000 0.291 39 A C -1.874 175.704 177.584 -0.011 0.000 1.062 39 A CA -0.381 51.643 52.037 -0.022 0.000 0.666 39 A CB 1.722 20.705 19.000 -0.028 0.000 1.281 39 A HN 0.184 8.319 8.150 -0.026 0.000 0.421 40 L N -0.691 120.530 121.223 -0.004 0.000 2.201 40 L HA -0.193 4.148 4.340 0.002 0.000 0.212 40 L C -0.474 176.404 176.870 0.013 0.000 1.105 40 L CA 1.823 56.665 54.840 0.005 0.000 0.775 40 L CB 0.277 42.341 42.059 0.009 0.000 0.913 40 L HN 0.399 8.626 8.230 -0.005 0.000 0.440 41 E N -5.599 114.611 120.200 0.017 0.000 2.694 41 E HA -0.313 4.142 4.350 0.034 -0.085 0.272 41 E C -1.169 175.461 176.600 0.049 0.000 1.040 41 E CA 0.653 57.071 56.400 0.031 0.000 0.809 41 E CB -1.619 28.094 29.700 0.022 0.000 1.389 41 E HN 0.103 8.445 8.360 0.010 0.024 0.413 42 E N -2.988 117.245 120.200 0.056 0.000 2.406 42 E HA 0.153 4.759 4.350 0.079 -0.209 0.297 42 E C -2.222 174.422 176.600 0.073 0.000 0.917 42 E CA -0.589 55.850 56.400 0.064 0.000 0.795 42 E CB 2.192 31.916 29.700 0.040 0.000 1.285 42 E HN -0.551 7.821 8.360 0.048 0.017 0.400 43 V N 3.013 122.988 119.914 0.102 0.000 3.126 43 V HA 0.311 4.478 4.120 0.077 0.000 0.314 43 V C -2.649 173.483 176.094 0.065 0.000 1.138 43 V CA -3.102 59.261 62.300 0.104 0.000 1.034 43 V CB 4.679 36.621 31.823 0.199 0.000 1.075 43 V HN 0.489 8.627 8.190 0.115 0.121 0.442 44 Q N 4.089 123.919 119.800 0.049 0.000 2.290 44 Q HA 0.204 4.780 4.340 0.008 -0.231 0.269 44 Q C -1.400 174.607 176.000 0.013 0.000 1.016 44 Q CA -1.549 54.266 55.803 0.020 0.000 0.754 44 Q CB 2.348 31.095 28.738 0.015 0.000 1.247 44 Q HN 0.193 8.498 8.270 0.059 0.000 0.451 45 V N 6.726 126.632 119.914 -0.013 0.000 2.901 45 V HA -0.530 3.817 4.120 -0.028 -0.244 0.290 45 V C 0.581 176.675 176.094 0.000 0.000 1.326 45 V CA 2.481 64.769 62.300 -0.020 0.000 1.395 45 V CB -0.126 31.676 31.823 -0.036 0.000 0.849 45 V HN -0.031 8.142 8.190 -0.029 0.000 0.504 46 G N 4.489 113.294 108.800 0.009 0.000 2.141 46 G HA2 -0.366 3.602 3.960 0.013 0.000 0.242 46 G HA3 -0.366 3.598 3.960 0.006 0.000 0.242 46 G C -1.563 173.348 174.900 0.019 0.000 0.982 46 G CA -0.272 44.836 45.100 0.012 0.000 0.662 46 G HN 0.870 9.035 8.290 0.012 0.133 0.527 47 E N -0.741 119.480 120.200 0.034 0.000 2.423 47 E HA 0.312 4.676 4.350 0.023 0.000 0.269 47 E C -2.686 173.948 176.600 0.058 0.000 0.948 47 E CA -2.102 54.320 56.400 0.037 0.000 0.802 47 E CB 2.820 32.541 29.700 0.036 0.000 1.339 47 E HN -0.732 7.607 8.360 0.043 0.046 0.445 48 N N -0.708 118.016 118.700 0.040 0.000 2.272 48 N HA 0.093 4.869 4.740 0.060 0.000 0.305 48 N C -1.561 173.964 175.510 0.024 0.000 1.103 48 N CA -0.913 52.156 53.050 0.033 0.000 0.791 48 N CB 1.367 39.851 38.487 -0.004 0.000 1.356 48 N HN 0.080 8.476 8.380 0.027 0.000 0.486 49 L N -0.867 120.359 121.223 0.004 0.000 2.313 49 L HA 0.291 4.634 4.340 0.005 0.000 0.268 49 L C -1.464 175.381 176.870 -0.041 0.000 1.010 49 L CA -0.929 53.903 54.840 -0.014 0.000 0.814 49 L CB 3.552 45.597 42.059 -0.023 0.000 1.304 49 L HN 0.105 8.327 8.230 -0.014 0.000 0.441 50 E N 0.803 120.985 120.200 -0.030 0.000 2.580 50 E HA 0.197 4.530 4.350 -0.028 0.000 0.248 50 E C -1.865 174.720 176.600 -0.025 0.000 1.018 50 E CA -0.872 55.513 56.400 -0.026 0.000 0.775 50 E CB 0.803 30.493 29.700 -0.017 0.000 1.378 50 E HN 0.225 8.573 8.360 -0.021 0.000 0.401 51 V N 6.455 126.350 119.914 -0.033 0.000 2.288 51 V HA 0.245 4.466 4.120 -0.039 -0.124 0.266 51 V C -0.857 175.216 176.094 -0.036 0.000 1.048 51 V CA -1.623 60.652 62.300 -0.043 0.000 0.842 51 V CB 0.689 32.471 31.823 -0.067 0.000 1.064 51 V HN -0.185 7.983 8.190 -0.037 0.000 0.472 52 G N 9.061 117.844 108.800 -0.028 0.000 2.508 52 G HA2 0.031 4.190 3.960 0.034 0.000 0.301 52 G HA3 0.031 3.989 3.960 -0.004 0.000 0.301 52 G C -1.709 173.149 174.900 -0.071 0.000 0.965 52 G CA -0.373 44.719 45.100 -0.014 0.000 1.339 52 G HN 0.038 8.311 8.290 -0.028 0.000 0.455 53 V N 6.790 126.610 119.914 -0.155 0.000 2.338 53 V HA 0.461 4.730 4.120 -0.187 -0.261 0.255 53 V C -0.650 175.355 176.094 -0.148 0.000 1.082 53 V CA -1.893 60.258 62.300 -0.249 0.000 0.951 53 V CB -0.446 31.041 31.823 -0.560 0.000 1.102 53 V HN -0.190 7.900 8.190 -0.166 0.000 0.489 54 G N 8.907 117.608 108.800 -0.165 0.000 3.022 54 G HA2 0.280 4.053 3.960 -0.312 0.000 0.157 54 G HA3 0.280 4.315 3.960 -0.189 -0.188 0.157 54 G C -1.856 172.794 174.900 -0.417 0.000 1.468 54 G CA -1.355 43.583 45.100 -0.271 0.000 1.058 54 G HN 0.160 8.365 8.290 -0.142 0.000 0.581 55 I N -0.953 119.417 120.570 -0.334 0.000 2.377 55 I HA 0.284 4.401 4.170 -0.316 -0.136 0.293 55 I C -1.179 174.840 176.117 -0.163 0.000 0.987 55 I CA -0.438 60.695 61.300 -0.279 0.000 1.185 55 I CB 2.973 40.819 38.000 -0.257 0.000 1.341 55 I HN 0.085 8.138 8.210 -0.261 0.000 0.455 56 D N 8.199 128.523 120.400 -0.126 0.000 2.324 56 D HA 0.258 4.848 4.640 -0.084 0.000 0.212 56 D C -0.437 175.820 176.300 -0.072 0.000 0.984 56 D CA 0.617 54.566 54.000 -0.086 0.000 0.885 56 D CB 2.482 43.242 40.800 -0.067 0.000 0.996 56 D HN 0.831 8.979 8.370 -0.130 0.144 0.505 57 E N -2.297 117.859 120.200 -0.073 0.000 2.451 57 E HA 0.116 4.428 4.350 -0.063 0.000 0.295 57 E C -2.489 174.075 176.600 -0.060 0.000 0.966 57 E CA 0.400 56.764 56.400 -0.060 0.000 0.808 57 E CB 3.911 33.585 29.700 -0.043 0.000 1.242 57 E HN -0.665 7.646 8.360 -0.083 0.000 0.412 58 L N 2.957 124.141 121.223 -0.066 0.000 2.595 58 L HA 0.216 4.521 4.340 -0.058 0.000 0.259 58 L C -2.511 174.310 176.870 -0.081 0.000 1.033 58 L CA -0.233 54.564 54.840 -0.072 0.000 0.901 58 L CB 1.970 43.979 42.059 -0.085 0.000 1.151 58 L HN 0.029 8.220 8.230 -0.066 0.000 0.453 59 V N 5.974 125.846 119.914 -0.070 0.000 2.357 59 V HA 0.278 4.355 4.120 -0.072 0.000 0.284 59 V C -1.859 174.185 176.094 -0.083 0.000 1.018 59 V CA -0.851 61.409 62.300 -0.067 0.000 0.841 59 V CB 1.168 32.965 31.823 -0.043 0.000 0.991 59 V HN 0.172 8.328 8.190 -0.056 0.000 0.437 60 N N 6.345 124.982 118.700 -0.104 0.000 3.327 60 N HA -0.278 4.415 4.740 -0.078 0.000 0.247 60 N C -2.340 173.005 175.510 -0.274 0.000 1.142 60 N CA 0.623 53.603 53.050 -0.117 0.000 0.762 60 N CB -1.649 36.802 38.487 -0.059 0.000 1.143 60 N HN 0.602 8.924 8.380 -0.096 0.000 0.553 61 A N -4.037 118.612 122.820 -0.284 0.000 2.582 61 A HA 0.075 4.268 4.320 -0.369 -0.094 0.297 61 A C -1.944 175.543 177.584 -0.161 0.000 1.059 61 A CA -0.211 51.581 52.037 -0.409 0.000 0.705 61 A CB 2.748 21.223 19.000 -0.874 0.000 1.279 61 A HN -0.572 7.468 8.150 -0.183 0.000 0.404 62 E N 1.853 122.030 120.200 -0.038 0.000 2.261 62 E HA 0.144 4.435 4.350 -0.098 0.000 0.239 62 E C -1.610 175.010 176.600 0.033 0.000 0.991 62 E CA -1.480 54.913 56.400 -0.012 0.000 0.847 62 E CB 0.720 30.483 29.700 0.106 0.000 1.223 62 E HN 0.579 9.431 8.360 0.019 -0.480 0.446 63 A N 3.507 126.307 122.820 -0.034 0.000 2.505 63 A HA -0.172 4.264 4.320 0.155 -0.023 0.271 63 A C -1.020 176.542 177.584 -0.038 0.000 1.112 63 A CA 0.881 52.944 52.037 0.043 0.000 0.781 63 A CB 0.094 19.113 19.000 0.031 0.000 1.059 63 A HN 0.091 8.194 8.150 -0.078 0.000 0.508 64 F N 3.955 123.951 119.950 0.075 0.000 2.559 64 F HA -0.005 4.556 4.527 0.057 0.000 0.286 64 F C -1.342 174.510 175.800 0.086 0.000 1.108 64 F CA 1.795 59.835 58.000 0.067 0.000 1.436 64 F CB 2.302 41.333 39.000 0.051 0.000 1.130 64 F HN 0.683 9.071 8.300 0.373 0.136 0.584 65 A N -4.382 118.606 122.820 0.280 0.000 2.411 65 A HA 0.321 4.865 4.320 0.207 -0.099 0.285 65 A C -2.369 175.348 177.584 0.222 0.000 1.129 65 A CA -1.059 51.105 52.037 0.212 0.000 0.736 65 A CB 1.539 20.632 19.000 0.155 0.000 1.186 65 A HN -0.816 7.509 8.150 0.292 0.000 0.445 66 Y N 6.975 127.337 120.300 0.103 0.000 2.717 66 Y HA 0.413 5.175 4.550 0.107 -0.148 0.329 66 Y C -1.856 174.115 175.900 0.118 0.000 1.017 66 Y CA -1.874 56.294 58.100 0.112 0.000 1.275 66 Y CB 0.536 39.065 38.460 0.114 0.000 1.109 66 Y HN 0.221 8.689 8.280 0.314 0.000 0.511 67 D N 6.100 126.324 120.400 -0.295 0.000 2.373 67 D HA 0.224 4.697 4.640 -0.390 -0.067 0.227 67 D C -1.284 174.732 176.300 -0.474 0.000 1.091 67 D CA -1.244 52.535 54.000 -0.368 0.000 0.840 67 D CB 0.330 41.014 40.800 -0.193 0.000 1.060 67 D HN -0.441 7.843 8.370 -0.143 0.000 0.502 68 F N -0.678 118.925 119.950 -0.578 0.000 2.461 68 F HA 0.351 4.659 4.527 -0.365 0.000 0.332 68 F C -1.794 173.893 175.800 -0.188 0.000 1.073 68 F CA -2.374 55.382 58.000 -0.407 0.000 1.017 68 F CB 1.917 40.690 39.000 -0.380 0.000 1.301 68 F HN -0.421 7.394 8.300 -0.808 0.000 0.492 69 T N 1.821 116.502 114.554 0.212 0.000 3.008 69 T HA 0.356 4.812 4.350 -0.068 -0.147 0.328 69 T C -0.999 173.853 174.700 0.253 0.000 1.020 69 T CA -0.285 61.875 62.100 0.100 0.000 1.043 69 T CB 0.641 69.513 68.868 0.006 0.000 1.010 69 T HN 0.106 8.538 8.240 0.321 0.000 0.466 70 L N 7.503 128.930 121.223 0.340 0.000 2.436 70 L HA 0.263 4.902 4.340 0.213 -0.172 0.265 70 L C -2.247 174.736 176.870 0.189 0.000 1.168 70 L CA -0.828 54.173 54.840 0.268 0.000 0.815 70 L CB 2.034 44.281 42.059 0.314 0.000 1.109 70 L HN -0.061 8.356 8.230 0.312 0.000 0.462 71 N N 2.940 121.735 118.700 0.158 0.000 2.569 71 N HA 0.401 5.326 4.740 0.112 -0.117 0.254 71 N C -1.295 174.315 175.510 0.168 0.000 1.004 71 N CA -0.711 52.413 53.050 0.124 0.000 0.904 71 N CB 1.921 40.442 38.487 0.057 0.000 1.165 71 N HN 0.046 8.505 8.380 0.133 0.000 0.513 72 Y N 1.119 121.438 120.300 0.032 0.000 2.782 72 Y HA 0.388 4.978 4.550 0.067 0.000 0.329 72 Y C -2.225 173.740 175.900 0.108 0.000 1.192 72 Y CA -2.539 55.598 58.100 0.062 0.000 1.216 72 Y CB 1.466 39.933 38.460 0.013 0.000 1.447 72 Y HN 0.108 8.416 8.280 0.233 0.112 0.616 73 D N -0.939 119.544 120.400 0.137 0.000 2.408 73 D HA 0.235 4.781 4.640 -0.156 0.000 0.243 73 D C -0.833 175.505 176.300 0.063 0.000 1.075 73 D CA -0.614 53.392 54.000 0.010 0.000 0.832 73 D CB 2.354 43.235 40.800 0.135 0.000 1.162 73 D HN -0.013 8.711 8.370 0.589 0.000 0.515 74 E N 4.660 124.787 120.200 -0.123 0.000 2.158 74 E HA -0.236 4.387 4.350 0.242 -0.127 0.191 74 E C 0.234 176.888 176.600 0.091 0.000 0.982 74 E CA 2.488 58.914 56.400 0.043 0.000 0.823 74 E CB 0.173 29.852 29.700 -0.034 0.000 0.766 74 E HN 0.522 8.754 8.360 -0.214 0.000 0.468 75 N N -1.635 117.089 118.700 0.040 0.000 2.223 75 N HA -0.173 4.584 4.740 0.029 0.000 0.185 75 N C -0.036 175.491 175.510 0.029 0.000 1.016 75 N CA 1.987 55.054 53.050 0.029 0.000 0.863 75 N CB -0.141 38.351 38.487 0.009 0.000 0.983 75 N HN 0.078 8.464 8.380 0.009 0.000 0.429 76 A N -4.264 118.581 122.820 0.042 0.000 1.969 76 A HA 0.074 4.356 4.320 -0.064 0.000 0.205 76 A C -1.315 176.236 177.584 -0.056 0.000 1.364 76 A CA 0.882 52.891 52.037 -0.046 0.000 0.756 76 A CB 1.386 20.321 19.000 -0.108 0.000 0.988 76 A HN -0.524 7.653 8.150 0.083 0.023 0.490 77 F N -3.067 116.987 119.950 0.172 0.000 2.321 77 F HA 0.163 4.866 4.527 0.131 -0.097 0.318 77 F C -0.758 175.211 175.800 0.281 0.000 1.129 77 F CA -0.416 57.717 58.000 0.221 0.000 1.074 77 F CB 3.367 42.561 39.000 0.323 0.000 1.432 77 F HN -0.117 8.290 8.300 0.340 0.098 0.502 78 E N -2.053 118.455 120.200 0.512 0.000 2.404 78 E HA 0.084 4.742 4.350 0.513 0.000 0.298 78 E C -2.182 174.496 176.600 0.130 0.000 0.908 78 E CA -1.179 55.432 56.400 0.352 0.000 0.808 78 E CB 1.769 31.593 29.700 0.206 0.000 1.380 78 E HN -0.197 8.471 8.360 0.514 0.000 0.392 79 Y N 8.269 128.555 120.300 -0.023 0.000 2.788 79 Y HA -0.295 3.970 4.550 -0.475 0.000 0.341 79 Y C -1.373 174.487 175.900 -0.067 0.000 1.258 79 Y CA 1.940 59.916 58.100 -0.206 0.000 1.503 79 Y CB 0.694 39.139 38.460 -0.025 0.000 1.325 79 Y HN 0.008 8.620 8.280 0.553 0.000 0.614 80 V N 5.271 124.641 119.914 -0.906 0.000 3.914 80 V HA 0.217 3.967 4.120 -0.616 0.000 0.187 80 V C -0.557 174.959 176.094 -0.963 0.000 1.258 80 V CA 0.394 62.240 62.300 -0.756 0.000 1.298 80 V CB 2.368 33.995 31.823 -0.325 0.000 1.453 80 V HN -0.288 7.484 8.190 -0.697 0.000 0.553 81 E N -3.230 116.650 120.200 -0.533 0.000 2.400 81 E HA 0.160 4.409 4.350 -0.169 0.000 0.285 81 E C -1.815 174.771 176.600 -0.022 0.000 1.005 81 E CA -0.842 55.427 56.400 -0.219 0.000 0.816 81 E CB 4.024 33.627 29.700 -0.162 0.000 1.220 81 E HN -0.507 7.636 8.360 -0.360 0.000 0.426 82 A N 3.614 126.480 122.820 0.077 0.000 2.322 82 A HA 0.606 5.095 4.320 0.063 -0.131 0.269 82 A C -0.797 176.777 177.584 -0.017 0.000 1.094 82 A CA -0.715 51.352 52.037 0.049 0.000 0.807 82 A CB 1.429 20.449 19.000 0.034 0.000 1.047 82 A HN 0.507 8.734 8.150 0.128 0.000 0.487 83 I N -3.661 116.905 120.570 -0.007 0.000 3.206 83 I HA 0.393 4.498 4.170 -0.108 0.000 0.313 83 I C -1.014 175.089 176.117 -0.025 0.000 1.103 83 I CA -1.410 59.860 61.300 -0.050 0.000 0.985 83 I CB 3.285 41.260 38.000 -0.042 0.000 1.240 83 I HN 0.920 9.039 8.210 0.038 0.114 0.464 84 S N -0.954 114.710 115.700 -0.059 0.000 2.903 84 S HA 0.180 4.664 4.470 0.024 0.000 0.314 84 S C -1.604 172.980 174.600 -0.026 0.000 1.177 84 S CA -1.730 56.456 58.200 -0.025 0.000 0.859 84 S CB 2.116 65.288 63.200 -0.046 0.000 1.265 84 S HN -0.136 8.118 8.310 -0.094 0.000 0.584 85 D N 0.674 121.069 120.400 -0.008 0.000 2.475 85 D HA 0.175 4.807 4.640 -0.012 0.000 0.286 85 D C -0.386 175.907 176.300 -0.011 0.000 1.205 85 D CA -0.521 53.475 54.000 -0.007 0.000 1.092 85 D CB 1.181 41.983 40.800 0.003 0.000 1.147 85 D HN 0.169 8.543 8.370 0.008 0.000 0.575 86 D N -2.215 118.183 120.400 -0.002 0.000 2.690 86 D HA 0.094 4.732 4.640 -0.003 0.000 0.236 86 D C -0.300 176.011 176.300 0.018 0.000 1.218 86 D CA -0.127 53.875 54.000 0.003 0.000 0.829 86 D CB 0.103 40.904 40.800 0.002 0.000 1.009 86 D HN 0.089 8.458 8.370 -0.001 0.000 0.482 87 G N -3.042 105.775 108.800 0.029 0.000 3.355 87 G HA2 0.055 4.047 3.960 0.052 0.000 0.198 87 G HA3 0.055 4.038 3.960 0.038 0.000 0.198 87 G C -1.731 173.216 174.900 0.077 0.000 1.540 87 G CA 0.348 45.476 45.100 0.048 0.000 0.796 87 G HN -0.399 7.800 8.290 0.022 0.105 0.900 88 V N 0.695 120.652 119.914 0.071 0.000 2.686 88 V HA 0.069 4.350 4.120 0.135 -0.079 0.295 88 V C -1.300 174.874 176.094 0.132 0.000 1.057 88 V CA -0.032 62.335 62.300 0.111 0.000 1.012 88 V CB 1.225 33.104 31.823 0.093 0.000 1.006 88 V HN -0.678 7.540 8.190 0.047 0.000 0.477 89 F N 6.778 126.757 119.950 0.047 0.000 2.421 89 F HA 0.266 4.814 4.527 0.035 0.000 0.337 89 F C -2.014 173.812 175.800 0.043 0.000 1.105 89 F CA -0.743 57.281 58.000 0.039 0.000 1.049 89 F CB 3.269 42.289 39.000 0.033 0.000 1.139 89 F HN 1.017 9.383 8.300 0.298 0.113 0.479 90 V N 5.312 125.152 119.914 -0.124 0.000 2.789 90 V HA 0.556 4.997 4.120 0.137 -0.238 0.311 90 V C -1.974 174.114 176.094 -0.011 0.000 1.073 90 V CA -1.810 60.498 62.300 0.012 0.000 0.921 90 V CB 4.106 35.919 31.823 -0.018 0.000 1.009 90 V HN 0.105 7.883 8.190 -0.687 0.000 0.426 91 N N 3.912 122.660 118.700 0.081 0.000 2.578 91 N HA 0.135 4.910 4.740 0.059 0.000 0.282 91 N C -1.845 173.683 175.510 0.031 0.000 1.119 91 N CA 0.181 53.288 53.050 0.095 0.000 0.948 91 N CB 3.124 41.746 38.487 0.225 0.000 1.546 91 N HN 0.068 8.483 8.380 0.059 0.000 0.525 92 A N 4.462 127.316 122.820 0.058 0.000 2.282 92 A HA 0.648 5.059 4.320 -0.109 -0.157 0.319 92 A C -1.247 176.395 177.584 0.096 0.000 1.121 92 A CA -1.405 50.648 52.037 0.027 0.000 0.836 92 A CB 2.214 21.285 19.000 0.119 0.000 1.146 92 A HN 0.424 8.631 8.150 0.096 0.000 0.494 93 K N 1.137 121.495 120.400 -0.070 0.000 2.668 93 K HA 0.216 4.608 4.320 0.119 0.000 0.246 93 K C -0.902 175.603 176.600 -0.159 0.000 0.976 93 K CA -0.715 55.558 56.287 -0.023 0.000 0.902 93 K CB 2.777 35.265 32.500 -0.020 0.000 1.172 93 K HN 0.822 8.836 8.250 -0.203 0.115 0.452 94 K N 6.964 127.309 120.400 -0.092 0.000 2.430 94 K HA -0.182 3.901 4.320 -0.396 0.000 0.280 94 K C -0.595 175.979 176.600 -0.044 0.000 1.063 94 K CA 1.807 58.018 56.287 -0.127 0.000 1.071 94 K CB -0.142 32.487 32.500 0.215 0.000 0.899 94 K HN 0.527 8.911 8.250 0.223 0.000 0.473 95 I N 5.779 126.302 120.570 -0.079 0.000 3.790 95 I HA 0.059 4.214 4.170 -0.025 0.000 0.305 95 I C -0.780 175.321 176.117 -0.027 0.000 1.253 95 I CA 0.045 61.318 61.300 -0.044 0.000 1.355 95 I CB 2.201 40.165 38.000 -0.060 0.000 1.137 95 I HN 0.294 8.426 8.210 -0.130 0.000 0.435 96 E N -2.049 118.132 120.200 -0.031 0.000 2.429 96 E HA 0.152 4.494 4.350 -0.015 0.000 0.280 96 E C -2.237 174.339 176.600 -0.040 0.000 1.068 96 E CA -1.511 54.871 56.400 -0.029 0.000 0.837 96 E CB 3.820 33.494 29.700 -0.044 0.000 1.357 96 E HN -0.520 7.814 8.360 -0.043 0.000 0.455 97 D N -0.954 119.410 120.400 -0.060 0.000 2.417 97 D HA -0.221 4.559 4.640 -0.047 -0.168 0.250 97 D C 1.199 177.303 176.300 -0.327 0.000 1.166 97 D CA 0.385 54.317 54.000 -0.113 0.000 0.881 97 D CB -0.347 40.409 40.800 -0.073 0.000 1.164 97 D HN 0.140 8.483 8.370 -0.046 0.000 0.467 98 G N 1.166 109.485 108.800 -0.802 0.000 2.249 98 G HA2 -0.468 0.898 3.960 -4.247 0.000 0.273 98 G HA3 -0.468 3.027 3.960 -0.936 -0.097 0.273 98 G C -1.676 172.719 174.900 -0.841 0.000 1.036 98 G CA 0.902 44.998 45.100 -1.673 0.000 0.824 98 G HN 0.139 8.260 8.290 -0.630 -0.210 0.504 99 K N -5.390 114.828 120.400 -0.304 0.000 2.578 99 K HA 0.577 5.184 4.320 0.140 -0.203 0.263 99 K C -2.511 174.092 176.600 0.006 0.000 0.973 99 K CA -0.585 55.703 56.287 0.001 0.000 0.909 99 K CB 2.565 35.030 32.500 -0.058 0.000 1.326 99 K HN -0.694 7.400 8.250 -0.223 0.022 0.440 100 V N -3.403 116.489 119.914 -0.037 0.000 3.178 100 V HA 0.395 4.400 4.120 -0.191 0.000 0.302 100 V C -2.610 173.335 176.094 -0.249 0.000 1.262 100 V CA -2.099 60.057 62.300 -0.240 0.000 1.030 100 V CB 4.104 35.535 31.823 -0.654 0.000 1.074 100 V HN -0.184 8.027 8.190 0.035 0.000 0.438 101 R N 0.590 120.934 120.500 -0.260 0.000 2.500 101 R HA 0.427 4.605 4.340 -0.269 0.000 0.277 101 R C -1.734 174.361 176.300 -0.342 0.000 1.026 101 R CA -0.729 55.212 56.100 -0.264 0.000 1.058 101 R CB 2.604 32.797 30.300 -0.179 0.000 1.078 101 R HN -0.219 7.905 8.270 -0.244 0.000 0.509 102 V N 1.846 121.476 119.914 -0.474 0.000 2.656 102 V HA 0.419 4.492 4.120 -0.307 -0.137 0.307 102 V C -2.097 173.793 176.094 -0.342 0.000 1.051 102 V CA -2.697 59.310 62.300 -0.488 0.000 0.893 102 V CB 3.761 35.023 31.823 -0.935 0.000 0.999 102 V HN -0.033 7.848 8.190 -0.516 0.000 0.426 103 L N 9.107 130.233 121.223 -0.163 0.000 2.295 103 L HA 0.341 4.623 4.340 -0.097 0.000 0.281 103 L C -1.382 175.504 176.870 0.027 0.000 1.018 103 L CA -0.984 53.819 54.840 -0.062 0.000 0.841 103 L CB 1.015 43.073 42.059 -0.002 0.000 1.218 103 L HN 0.948 8.969 8.230 -0.117 0.138 0.424 104 V N 4.222 124.158 119.914 0.037 0.000 2.630 104 V HA 0.848 5.277 4.120 0.162 -0.212 0.305 104 V C -0.792 175.400 176.094 0.164 0.000 1.046 104 V CA -1.666 60.718 62.300 0.139 0.000 0.934 104 V CB 2.258 34.211 31.823 0.217 0.000 1.003 104 V HN 0.237 8.416 8.190 -0.019 0.000 0.451 105 S N 2.262 118.078 115.700 0.193 0.000 2.548 105 S HA 0.467 5.191 4.470 0.176 -0.149 0.278 105 S C -1.095 173.612 174.600 0.177 0.000 1.150 105 S CA -0.471 57.835 58.200 0.177 0.000 0.907 105 S CB 2.851 66.134 63.200 0.139 0.000 1.108 105 S HN 0.660 9.099 8.310 0.215 0.000 0.459 106 S N 3.909 119.699 115.700 0.151 0.000 2.416 106 S HA 0.226 4.767 4.470 0.118 0.000 0.302 106 S C 0.148 174.821 174.600 0.123 0.000 1.120 106 S CA -0.624 57.648 58.200 0.120 0.000 1.067 106 S CB 0.271 63.513 63.200 0.070 0.000 1.057 106 S HN 0.190 8.596 8.310 0.160 0.000 0.518 107 L N 4.906 126.206 121.223 0.128 0.000 2.805 107 L HA 0.160 4.554 4.340 0.091 0.000 0.237 107 L C 0.074 176.996 176.870 0.086 0.000 1.252 107 L CA -0.143 54.761 54.840 0.107 0.000 1.064 107 L CB -0.501 41.635 42.059 0.129 0.000 1.361 107 L HN 0.335 8.653 8.230 0.148 0.000 0.474 108 T N -4.393 110.206 114.554 0.075 0.000 3.039 108 T HA -0.003 4.379 4.350 0.054 0.000 0.250 108 T C 0.992 175.723 174.700 0.051 0.000 1.052 108 T CA 0.281 62.414 62.100 0.055 0.000 1.125 108 T CB 0.807 69.700 68.868 0.042 0.000 0.908 108 T HN -0.031 8.144 8.240 0.080 0.113 0.473 109 G N 1.376 110.214 108.800 0.064 0.000 2.428 109 G HA2 -0.264 3.746 3.960 0.083 0.000 0.199 109 G HA3 -0.264 3.728 3.960 0.054 0.000 0.199 109 G C -1.039 173.905 174.900 0.073 0.000 1.005 109 G CA -0.398 44.744 45.100 0.069 0.000 0.671 109 G HN -0.046 8.289 8.290 0.075 0.000 0.485 110 E N 2.192 122.415 120.200 0.038 0.000 2.222 110 E HA 0.547 4.908 4.350 0.018 0.000 0.267 110 E C -2.449 174.106 176.600 -0.076 0.000 0.963 110 E CA -3.325 53.074 56.400 -0.003 0.000 0.837 110 E CB -0.096 29.594 29.700 -0.017 0.000 1.183 110 E HN -0.580 7.738 8.360 0.032 0.061 0.403 111 P HA -0.225 3.762 4.420 -0.721 0.000 0.272 111 P C -0.745 176.408 177.300 -0.245 0.000 1.243 111 P CA -0.001 62.833 63.100 -0.444 0.000 0.803 111 P CB 0.462 31.858 31.700 -0.507 0.000 0.974 112 L N 0.164 121.239 121.223 -0.248 0.000 2.615 112 L HA -0.085 4.207 4.340 -0.081 0.000 0.271 112 L C -0.407 176.393 176.870 -0.117 0.000 1.183 112 L CA -0.674 54.088 54.840 -0.130 0.000 0.933 112 L CB -0.819 41.178 42.059 -0.105 0.000 1.199 112 L HN -0.364 7.650 8.230 -0.360 0.000 0.487 113 P HA -0.120 4.256 4.420 -0.073 0.000 0.218 113 P C -0.941 176.311 177.300 -0.080 0.000 1.148 113 P CA 0.502 63.559 63.100 -0.072 0.000 0.822 113 P CB 0.104 31.775 31.700 -0.049 0.000 0.784 114 A N -4.651 118.113 122.820 -0.092 0.000 6.131 114 A HA -0.392 3.846 4.320 -0.136 0.000 0.421 114 A C -0.112 177.418 177.584 -0.089 0.000 1.585 114 A CA 1.171 53.142 52.037 -0.110 0.000 0.641 114 A CB -0.303 18.628 19.000 -0.115 0.000 2.282 114 A HN -0.426 7.642 8.150 -0.089 0.029 0.449 115 K N -3.388 116.954 120.400 -0.096 0.000 3.274 115 K HA -0.533 3.839 4.320 -0.079 -0.099 0.300 115 K C -1.176 175.385 176.600 -0.065 0.000 1.230 115 K CA 1.337 57.578 56.287 -0.076 0.000 0.884 115 K CB -1.143 31.320 32.500 -0.062 0.000 1.242 115 K HN 0.129 8.309 8.250 -0.117 0.000 0.467 116 E N -4.960 115.198 120.200 -0.070 0.000 2.350 116 E HA 0.115 4.436 4.350 -0.047 0.000 0.243 116 E C -1.585 174.983 176.600 -0.053 0.000 0.959 116 E CA -1.857 54.512 56.400 -0.053 0.000 0.883 116 E CB 2.558 32.233 29.700 -0.041 0.000 1.820 116 E HN -0.691 7.561 8.360 -0.087 0.056 0.441 117 V N 1.129 121.024 119.914 -0.032 0.000 2.370 117 V HA -0.167 3.938 4.120 -0.025 0.000 0.257 117 V C -0.646 175.451 176.094 0.004 0.000 1.064 117 V CA 0.755 63.045 62.300 -0.016 0.000 0.975 117 V CB -0.359 31.460 31.823 -0.006 0.000 1.067 117 V HN 0.312 8.486 8.190 -0.027 0.000 0.485 118 L N 5.781 127.012 121.223 0.013 0.000 2.298 118 L HA 0.057 4.427 4.340 0.050 0.000 0.209 118 L C -1.140 175.839 176.870 0.182 0.000 1.084 118 L CA -0.423 54.457 54.840 0.068 0.000 0.816 118 L CB 0.623 42.680 42.059 -0.003 0.000 0.967 118 L HN -0.072 8.151 8.230 -0.013 0.000 0.460 119 A N -6.038 116.916 122.820 0.224 0.000 2.560 119 A HA 0.202 4.789 4.320 0.198 -0.149 0.300 119 A C -2.639 175.133 177.584 0.312 0.000 1.062 119 A CA -0.514 51.712 52.037 0.314 0.000 0.767 119 A CB 2.600 21.909 19.000 0.516 0.000 1.288 119 A HN -0.718 7.525 8.150 0.156 0.000 0.396 120 K N 2.471 122.999 120.400 0.213 0.000 2.345 120 K HA 0.730 5.313 4.320 0.152 -0.172 0.255 120 K C -1.903 174.803 176.600 0.177 0.000 0.934 120 K CA -2.308 54.074 56.287 0.157 0.000 0.801 120 K CB 3.509 36.042 32.500 0.056 0.000 1.137 120 K HN 0.535 8.771 8.250 0.156 0.108 0.424 121 V N 3.812 123.850 119.914 0.207 0.000 2.350 121 V HA 0.400 4.602 4.120 0.137 0.000 0.276 121 V C -1.409 174.690 176.094 0.008 0.000 1.028 121 V CA -2.618 59.772 62.300 0.150 0.000 0.860 121 V CB 1.176 33.138 31.823 0.231 0.000 0.990 121 V HN -0.181 8.126 8.190 0.194 0.000 0.453 122 V N 6.347 126.247 119.914 -0.023 0.000 2.385 122 V HA 0.426 4.645 4.120 -0.111 -0.166 0.269 122 V C -1.797 174.196 176.094 -0.169 0.000 1.043 122 V CA -1.567 60.676 62.300 -0.095 0.000 0.906 122 V CB 0.578 32.356 31.823 -0.075 0.000 0.995 122 V HN -0.394 7.803 8.190 0.011 0.000 0.467 123 L N 6.151 127.200 121.223 -0.290 0.000 2.264 123 L HA 0.152 4.380 4.340 -0.341 -0.093 0.287 123 L C -0.095 176.736 176.870 -0.065 0.000 1.039 123 L CA -2.161 52.443 54.840 -0.393 0.000 0.829 123 L CB -0.861 40.650 42.059 -0.915 0.000 1.211 123 L HN 0.214 8.257 8.230 -0.312 0.000 0.427 124 R N 4.706 125.228 120.500 0.038 0.000 2.473 124 R HA -0.262 4.135 4.340 0.095 0.000 0.315 124 R C 0.346 176.837 176.300 0.318 0.000 0.972 124 R CA -0.354 55.825 56.100 0.133 0.000 1.047 124 R CB -0.003 30.331 30.300 0.056 0.000 0.932 124 R HN 0.570 8.749 8.270 -0.050 0.062 0.411 125 A N 8.356 131.349 122.820 0.288 0.000 3.037 125 A HA 0.141 4.473 4.320 0.020 0.000 0.272 125 A C -1.158 176.442 177.584 0.027 0.000 1.723 125 A CA -0.684 51.436 52.037 0.138 0.000 1.413 125 A CB -0.623 18.452 19.000 0.125 0.000 1.112 125 A HN 0.693 8.976 8.150 0.222 0.000 0.606 126 E N 1.353 121.574 120.200 0.034 0.000 2.489 126 E HA 0.019 4.376 4.350 0.012 0.000 0.193 126 E C -0.727 175.860 176.600 -0.022 0.000 1.057 126 E CA 0.841 57.249 56.400 0.014 0.000 0.866 126 E CB 0.604 30.327 29.700 0.038 0.000 0.916 126 E HN -0.080 8.282 8.360 0.080 0.045 0.500 127 A N -1.606 121.169 122.820 -0.075 0.000 2.500 127 A HA 0.131 4.407 4.320 -0.072 0.000 0.291 127 A C -2.245 175.221 177.584 -0.196 0.000 1.048 127 A CA -0.706 51.272 52.037 -0.098 0.000 0.791 127 A CB 1.994 20.957 19.000 -0.061 0.000 1.309 127 A HN -0.697 7.309 8.150 -0.110 0.078 0.397 128 K N 2.698 123.003 120.400 -0.158 0.000 2.508 128 K HA -0.241 3.943 4.320 -0.227 0.000 0.273 128 K C -1.126 175.338 176.600 -0.225 0.000 0.964 128 K CA 1.284 57.460 56.287 -0.185 0.000 0.948 128 K CB 0.342 32.781 32.500 -0.101 0.000 0.917 128 K HN 0.172 8.358 8.250 -0.106 0.000 0.512 129 A N 1.870 124.550 122.820 -0.234 0.000 3.346 129 A HA 0.167 4.422 4.320 -0.109 0.000 0.222 129 A C -2.214 175.324 177.584 -0.077 0.000 1.138 129 A CA -0.188 51.745 52.037 -0.174 0.000 1.074 129 A CB 0.549 19.384 19.000 -0.276 0.000 1.347 129 A HN 0.253 8.276 8.150 -0.211 0.000 0.751 130 E N 0.898 121.071 120.200 -0.045 0.000 2.498 130 E HA -0.274 4.081 4.350 0.009 0.000 0.252 130 E C 0.500 177.112 176.600 0.021 0.000 1.025 130 E CA 0.431 56.829 56.400 -0.003 0.000 0.938 130 E CB -1.233 28.464 29.700 -0.006 0.000 0.947 130 E HN 0.056 8.382 8.360 -0.056 0.000 0.478 131 G N 4.268 113.097 108.800 0.049 0.000 2.132 131 G HA2 -0.359 3.637 3.960 0.059 0.000 0.228 131 G HA3 -0.359 3.625 3.960 0.040 0.000 0.228 131 G C 0.592 175.539 174.900 0.078 0.000 1.000 131 G CA -0.083 45.050 45.100 0.056 0.000 0.693 131 G HN 0.061 8.388 8.290 0.061 0.000 0.515 132 S N 2.345 118.117 115.700 0.121 0.000 3.944 132 S HA -0.210 4.333 4.470 0.123 0.000 0.215 132 S C -0.257 174.449 174.600 0.178 0.000 1.220 132 S CA 0.438 58.742 58.200 0.173 0.000 0.950 132 S CB -1.035 62.343 63.200 0.296 0.000 1.615 132 S HN -0.050 8.305 8.310 0.126 0.030 0.466 133 N N 3.255 122.021 118.700 0.110 0.000 2.223 133 N HA -0.332 4.583 4.740 0.078 -0.128 0.271 133 N C -0.645 174.921 175.510 0.094 0.000 1.315 133 N CA 1.673 54.774 53.050 0.085 0.000 0.835 133 N CB 0.209 38.730 38.487 0.057 0.000 1.066 133 N HN 0.211 8.595 8.380 0.088 0.049 0.486 134 L N 5.883 127.154 121.223 0.080 0.000 2.303 134 L HA 0.779 5.357 4.340 0.095 -0.181 0.266 134 L C -1.185 175.711 176.870 0.043 0.000 1.011 134 L CA -1.370 53.515 54.840 0.074 0.000 0.818 134 L CB 4.903 46.997 42.059 0.059 0.000 1.326 134 L HN 1.058 9.201 8.230 0.067 0.127 0.435 135 S N -1.965 113.762 115.700 0.045 0.000 2.547 135 S HA 0.385 4.859 4.470 0.007 0.000 0.270 135 S C -1.865 172.756 174.600 0.034 0.000 1.150 135 S CA -0.295 57.921 58.200 0.026 0.000 0.850 135 S CB 2.957 66.174 63.200 0.028 0.000 1.118 135 S HN -0.060 8.291 8.310 0.067 0.000 0.461 136 V N 2.998 122.918 119.914 0.009 0.000 2.305 136 V HA 0.478 4.821 4.120 0.092 -0.168 0.275 136 V C -0.003 176.122 176.094 0.051 0.000 1.020 136 V CA -0.785 61.532 62.300 0.029 0.000 0.811 136 V CB 0.025 31.779 31.823 -0.115 0.000 1.031 136 V HN -0.092 8.093 8.190 -0.008 0.000 0.439 137 T N 3.127 117.722 114.554 0.069 0.000 2.893 137 T HA 0.422 4.807 4.350 0.057 0.000 0.281 137 T C -0.136 174.607 174.700 0.072 0.000 1.027 137 T CA -2.410 59.727 62.100 0.061 0.000 0.953 137 T CB 1.928 70.822 68.868 0.043 0.000 1.434 137 T HN -0.387 7.898 8.240 0.075 0.000 0.597 138 N N -4.520 114.213 118.700 0.056 0.000 2.644 138 N HA -0.449 4.317 4.740 0.044 0.000 0.248 138 N C -0.892 174.654 175.510 0.061 0.000 1.150 138 N CA 1.106 54.185 53.050 0.048 0.000 0.727 138 N CB -1.358 37.145 38.487 0.028 0.000 1.091 138 N HN 0.268 8.676 8.380 0.047 0.000 0.556 139 S N 0.032 115.793 115.700 0.102 0.000 2.457 139 S HA -0.214 4.292 4.470 0.061 0.000 0.294 139 S C -0.967 173.735 174.600 0.170 0.000 1.201 139 S CA 1.518 59.809 58.200 0.151 0.000 1.112 139 S CB 0.267 63.651 63.200 0.307 0.000 1.018 139 S HN -0.150 8.157 8.310 0.104 0.065 0.511 140 S N 4.499 120.258 115.700 0.098 0.000 2.745 140 S HA 0.188 4.748 4.470 0.151 0.000 0.292 140 S C -1.631 173.104 174.600 0.224 0.000 1.133 140 S CA -1.116 57.163 58.200 0.132 0.000 0.998 140 S CB 2.371 65.610 63.200 0.065 0.000 1.087 140 S HN -0.231 8.077 8.310 -0.004 0.000 0.551 141 V N -6.521 113.524 119.914 0.219 0.000 2.733 141 V HA 0.382 4.808 4.120 0.289 -0.133 0.306 141 V C -1.470 174.757 176.094 0.220 0.000 1.084 141 V CA -1.620 60.831 62.300 0.251 0.000 0.905 141 V CB 3.716 35.678 31.823 0.231 0.000 1.010 141 V HN 0.011 8.313 8.190 0.186 0.000 0.424 142 G N 3.190 112.119 108.800 0.215 0.000 2.519 142 G HA2 -0.016 4.046 3.960 0.170 0.000 0.306 142 G HA3 -0.016 4.062 3.960 0.198 0.000 0.306 142 G C -1.158 173.913 174.900 0.285 0.000 0.965 142 G CA -0.769 44.458 45.100 0.212 0.000 1.291 142 G HN 0.234 8.553 8.290 0.223 0.105 0.450 143 D N 6.875 127.447 120.400 0.287 0.000 2.364 143 D HA -0.245 4.596 4.640 0.274 -0.037 0.236 143 D C 1.451 177.947 176.300 0.327 0.000 1.221 143 D CA 0.088 54.275 54.000 0.312 0.000 0.891 143 D CB 2.509 43.544 40.800 0.393 0.000 1.190 143 D HN -0.417 8.121 8.370 0.279 0.000 0.449 144 G N -0.837 108.190 108.800 0.378 0.000 2.443 144 G HA2 -0.166 3.925 3.960 0.218 0.000 0.219 144 G HA3 -0.166 4.060 3.960 0.443 0.000 0.219 144 G C 0.384 175.328 174.900 0.073 0.000 1.131 144 G CA 1.445 46.739 45.100 0.322 0.000 0.775 144 G HN 0.220 8.703 8.290 0.322 0.000 0.547 145 E N -0.480 119.782 120.200 0.104 0.000 2.046 145 E HA -0.151 4.213 4.350 0.024 0.000 0.190 145 E C 0.258 176.866 176.600 0.013 0.000 0.982 145 E CA 1.595 58.024 56.400 0.049 0.000 0.800 145 E CB 0.285 30.027 29.700 0.069 0.000 0.756 145 E HN -0.243 8.531 8.360 0.160 -0.318 0.449 146 G N -4.423 104.398 108.800 0.035 0.000 3.465 146 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.219 146 G HA3 -0.160 3.790 3.960 -0.017 0.000 0.219 146 G C -0.463 174.441 174.900 0.006 0.000 0.984 146 G CA -0.456 44.647 45.100 0.004 0.000 0.864 146 G HN 0.160 8.501 8.290 0.084 0.000 0.485 147 L N 0.169 121.392 121.223 0.001 0.000 2.453 147 L HA 0.159 4.456 4.340 -0.072 0.000 0.261 147 L C -1.006 175.836 176.870 -0.046 0.000 1.179 147 L CA -0.215 54.583 54.840 -0.071 0.000 0.813 147 L CB 1.357 43.316 42.059 -0.167 0.000 1.110 147 L HN -0.192 8.051 8.230 0.023 0.000 0.466 148 V N 0.492 120.350 119.914 -0.092 0.000 2.378 148 V HA 0.541 4.964 4.120 0.130 -0.224 0.288 148 V C -0.753 175.304 176.094 -0.060 0.000 1.016 148 V CA -1.399 60.904 62.300 0.006 0.000 0.840 148 V CB 1.208 33.049 31.823 0.030 0.000 0.994 148 V HN 0.041 8.158 8.190 -0.122 0.000 0.431 149 H N 9.235 128.337 119.070 0.053 0.000 3.008 149 H HA 0.052 4.629 4.556 0.035 0.000 0.268 149 H C -0.928 174.433 175.328 0.055 0.000 1.323 149 H CA -1.159 54.916 56.048 0.046 0.000 1.401 149 H CB -1.249 28.539 29.762 0.043 0.000 1.556 149 H HN -0.070 8.471 8.280 0.435 0.000 0.502 150 E N 2.334 122.603 120.200 0.115 0.000 2.757 150 E HA -0.329 4.085 4.350 0.106 0.000 0.238 150 E C 0.424 177.090 176.600 0.110 0.000 1.057 150 E CA 0.598 57.056 56.400 0.098 0.000 0.952 150 E CB -1.071 28.663 29.700 0.057 0.000 0.934 150 E HN -0.170 8.227 8.360 0.061 0.000 0.518 151 I N -1.146 119.501 120.570 0.128 0.000 3.021 151 I HA 0.113 4.336 4.170 0.089 0.000 0.303 151 I C -0.996 175.172 176.117 0.086 0.000 1.044 151 I CA -1.632 59.732 61.300 0.107 0.000 1.266 151 I CB 1.867 39.937 38.000 0.117 0.000 1.447 151 I HN -0.297 8.005 8.210 0.153 0.000 0.593 152 A N 1.803 124.659 122.820 0.059 0.000 2.464 152 A HA -0.115 4.230 4.320 0.041 0.000 0.274 152 A C -1.321 176.294 177.584 0.051 0.000 1.633 152 A CA 1.282 53.345 52.037 0.043 0.000 1.015 152 A CB 0.535 19.549 19.000 0.023 0.000 1.454 152 A HN 0.281 8.279 8.150 0.048 0.181 0.665 153 G N -4.903 103.916 108.800 0.031 0.000 2.488 153 G HA2 0.261 4.243 3.960 0.037 0.000 0.301 153 G HA3 0.261 4.240 3.960 0.032 0.000 0.301 153 G C -1.781 173.121 174.900 0.004 0.000 1.339 153 G CA -0.048 45.068 45.100 0.027 0.000 0.803 153 G HN -0.023 8.279 8.290 0.020 0.000 0.482 154 T N -0.783 113.767 114.554 -0.007 0.000 2.957 154 T HA 0.185 4.529 4.350 -0.009 0.000 0.336 154 T C -2.405 172.284 174.700 -0.018 0.000 1.462 154 T CA -0.297 61.793 62.100 -0.016 0.000 1.073 154 T CB 3.509 72.358 68.868 -0.031 0.000 1.319 154 T HN -0.109 8.128 8.240 -0.006 0.000 0.485 155 E N 2.935 123.128 120.200 -0.010 0.000 2.227 155 E HA 0.179 4.603 4.350 -0.002 -0.075 0.268 155 E C -1.400 175.196 176.600 -0.007 0.000 0.990 155 E CA -1.393 55.005 56.400 -0.003 0.000 0.856 155 E CB 2.459 32.164 29.700 0.007 0.000 1.159 155 E HN 0.189 8.544 8.360 -0.008 0.000 0.401 156 K N 1.892 122.293 120.400 0.001 0.000 2.555 156 K HA 0.363 4.684 4.320 0.002 0.000 0.279 156 K C -2.491 174.124 176.600 0.025 0.000 0.986 156 K CA -1.148 55.141 56.287 0.002 0.000 0.880 156 K CB 3.761 36.250 32.500 -0.018 0.000 1.474 156 K HN 0.981 9.128 8.250 0.009 0.109 0.433 157 T N -1.929 112.646 114.554 0.034 0.000 2.900 157 T HA 0.272 4.672 4.350 0.084 0.000 0.303 157 T C -2.133 172.614 174.700 0.078 0.000 1.142 157 T CA -2.012 60.126 62.100 0.065 0.000 1.007 157 T CB 2.793 71.696 68.868 0.058 0.000 1.156 157 T HN -0.044 8.210 8.240 0.023 0.000 0.490 158 V N -4.085 115.910 119.914 0.136 0.000 2.733 158 V HA 0.358 4.628 4.120 0.108 -0.086 0.306 158 V C -1.739 174.459 176.094 0.173 0.000 1.084 158 V CA -2.401 59.997 62.300 0.164 0.000 0.905 158 V CB 3.561 35.520 31.823 0.227 0.000 1.010 158 V HN -0.203 8.090 8.190 0.171 0.000 0.424 159 N N 4.197 122.964 118.700 0.111 0.000 2.426 159 N HA 0.207 4.982 4.740 0.057 0.000 0.257 159 N C -0.814 174.728 175.510 0.053 0.000 1.002 159 N CA -1.046 52.044 53.050 0.066 0.000 0.942 159 N CB 1.025 39.536 38.487 0.040 0.000 1.112 159 N HN -0.260 8.177 8.380 0.095 0.000 0.499 160 I N 3.610 124.181 120.570 0.002 0.000 2.337 160 I HA 0.236 4.608 4.170 0.012 -0.196 0.291 160 I C -0.147 175.951 176.117 -0.031 0.000 1.046 160 I CA -0.149 61.128 61.300 -0.037 0.000 1.324 160 I CB -0.320 37.575 38.000 -0.175 0.000 1.409 160 I HN 0.328 8.524 8.210 -0.023 0.000 0.494 161 I N 7.165 127.729 120.570 -0.010 0.000 2.336 161 I HA 0.143 4.305 4.170 -0.013 0.000 0.292 161 I C -0.355 175.754 176.117 -0.014 0.000 0.991 161 I CA -1.408 59.887 61.300 -0.009 0.000 1.227 161 I CB 1.144 39.145 38.000 0.002 0.000 1.366 161 I HN 0.928 9.015 8.210 0.005 0.126 0.466 162 E N 6.826 127.016 120.200 -0.017 0.000 2.437 162 E HA -0.243 4.094 4.350 -0.022 0.000 0.263 162 E C -0.072 176.523 176.600 -0.009 0.000 1.030 162 E CA 1.118 57.508 56.400 -0.017 0.000 0.934 162 E CB 0.729 30.419 29.700 -0.016 0.000 0.943 162 E HN 0.363 8.713 8.360 -0.018 0.000 0.444 163 G N 4.426 113.221 108.800 -0.009 0.000 2.654 163 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.215 163 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.215 163 G C 0.368 175.266 174.900 -0.004 0.000 1.310 163 G CA 1.344 46.441 45.100 -0.005 0.000 0.866 163 G HN 0.471 8.754 8.290 -0.011 0.000 0.558 164 T N -1.073 113.479 114.554 -0.005 0.000 4.022 164 T HA 0.228 4.576 4.350 -0.003 0.000 0.347 164 T C 0.104 174.801 174.700 -0.005 0.000 1.227 164 T CA 0.632 62.729 62.100 -0.004 0.000 0.898 164 T CB 0.703 69.569 68.868 -0.004 0.000 2.033 164 T HN 0.081 8.317 8.240 -0.005 0.000 0.525 165 S N 0.000 115.697 115.700 -0.004 0.000 2.498 165 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 165 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 165 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 165 S HN 0.000 8.308 8.310 -0.004 0.000 0.517