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 2hhh_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -0.050 114.503 114.554 -0.001 0.000 2.860 6 T HA -0.089 4.261 4.350 -0.000 0.000 0.295 6 T C 1.569 176.268 174.700 -0.001 0.000 1.041 6 T CA -0.173 61.926 62.100 -0.001 0.000 1.132 6 T CB 0.476 69.343 68.868 -0.001 0.000 1.072 6 T HN 0.175 8.415 8.240 -0.000 0.000 0.504 7 I N 2.714 123.283 120.570 -0.001 0.000 2.113 7 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 7 I C 2.616 178.732 176.117 -0.001 0.000 1.064 7 I CA 2.272 63.572 61.300 -0.001 0.000 1.320 7 I CB -2.029 35.970 38.000 -0.001 0.000 1.028 7 I HN 0.890 9.100 8.210 -0.000 0.000 0.406 8 N N 0.692 119.391 118.700 -0.001 0.000 2.049 8 N HA -0.270 4.470 4.740 -0.000 0.000 0.198 8 N C 1.855 177.365 175.510 -0.001 0.000 1.030 8 N CA 1.972 55.022 53.050 -0.001 0.000 0.870 8 N CB -0.086 38.401 38.487 -0.001 0.000 1.045 8 N HN 0.398 8.778 8.380 -0.000 0.000 0.434 9 Q N -0.108 119.692 119.800 -0.001 0.000 1.998 9 Q HA -0.221 4.119 4.340 -0.000 0.000 0.209 9 Q C 2.204 178.204 176.000 -0.001 0.000 1.002 9 Q CA 1.911 57.714 55.803 -0.001 0.000 0.858 9 Q CB -0.450 28.288 28.738 -0.001 0.000 0.932 9 Q HN 0.459 8.729 8.270 -0.000 0.000 0.416 10 L N 0.291 121.513 121.223 -0.001 0.000 2.010 10 L HA -0.285 4.055 4.340 -0.000 0.000 0.219 10 L C 2.508 179.377 176.870 -0.001 0.000 1.077 10 L CA 1.598 56.437 54.840 -0.001 0.000 0.773 10 L CB -1.319 40.740 42.059 -0.001 0.000 0.892 10 L HN 0.196 8.426 8.230 -0.000 0.000 0.436 11 V N -0.397 119.517 119.914 -0.001 0.000 2.324 11 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 11 V C 2.660 178.754 176.094 -0.001 0.000 1.060 11 V CA 1.859 64.158 62.300 -0.001 0.000 1.042 11 V CB -0.797 31.026 31.823 -0.001 0.000 0.650 11 V HN 0.439 8.629 8.190 -0.000 0.000 0.450 12 R N 0.243 120.742 120.500 -0.001 0.000 2.075 12 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 12 R C 2.133 178.432 176.300 -0.001 0.000 1.126 12 R CA 1.408 57.508 56.100 -0.001 0.000 0.963 12 R CB -0.185 30.114 30.300 -0.001 0.000 0.858 12 R HN 0.503 8.773 8.270 -0.000 0.000 0.435 13 K N -0.824 119.576 120.400 -0.001 0.000 2.412 13 K HA 0.165 4.485 4.320 -0.000 0.000 0.202 13 K C 0.532 177.132 176.600 -0.001 0.000 1.102 13 K CA 0.350 56.637 56.287 -0.001 0.000 1.027 13 K CB 1.325 33.824 32.500 -0.001 0.000 0.931 13 K HN 0.245 8.495 8.250 -0.000 0.000 0.557 14 G N 2.418 111.217 108.800 -0.001 0.000 2.960 14 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.267 14 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.267 14 G C -0.830 174.069 174.900 -0.001 0.000 1.492 14 G CA -0.565 44.534 45.100 -0.001 0.000 0.953 14 G HN 0.098 8.388 8.290 -0.000 0.000 0.555 15 R N 0.629 121.128 120.500 -0.001 0.000 2.349 15 R HA 0.323 4.663 4.340 -0.000 0.000 0.299 15 R C 0.568 176.867 176.300 -0.002 0.000 1.027 15 R CA -0.574 55.525 56.100 -0.002 0.000 0.958 15 R CB 1.282 31.581 30.300 -0.002 0.000 1.047 15 R HN 0.756 9.026 8.270 -0.000 0.000 0.468 16 E N 3.537 123.736 120.200 -0.002 0.000 2.152 16 E HA 0.046 4.396 4.350 -0.000 0.000 0.285 16 E C -0.590 176.009 176.600 -0.002 0.000 1.043 16 E CA -0.531 55.868 56.400 -0.002 0.000 0.839 16 E CB 0.637 30.337 29.700 -0.001 0.000 1.069 16 E HN 0.078 8.438 8.360 -0.000 0.000 0.399 17 K N 2.690 123.089 120.400 -0.002 0.000 2.401 17 K HA 0.117 4.437 4.320 -0.000 0.000 0.278 17 K C -0.256 176.342 176.600 -0.003 0.000 1.018 17 K CA -0.204 56.081 56.287 -0.003 0.000 0.981 17 K CB 1.072 33.570 32.500 -0.003 0.000 0.933 17 K HN 0.334 8.584 8.250 -0.000 0.000 0.477 18 V N 4.128 124.040 119.914 -0.004 0.000 2.649 18 V HA 0.219 4.339 4.120 -0.000 0.000 0.292 18 V C 0.751 176.843 176.094 -0.004 0.000 1.055 18 V CA -0.481 61.816 62.300 -0.004 0.000 1.023 18 V CB 0.614 32.434 31.823 -0.005 0.000 0.992 18 V HN 0.593 8.783 8.190 -0.000 0.000 0.480 19 R N 3.092 123.590 120.500 -0.003 0.000 2.393 19 R HA 0.505 4.845 4.340 -0.000 0.000 0.310 19 R C -0.663 175.635 176.300 -0.004 0.000 0.968 19 R CA -0.822 55.276 56.100 -0.003 0.000 0.867 19 R CB 1.708 32.008 30.300 -0.001 0.000 1.124 19 R HN 0.625 8.895 8.270 -0.000 0.000 0.450 20 K N 2.498 122.894 120.400 -0.006 0.000 2.144 20 K HA 0.225 4.545 4.320 -0.000 0.000 0.270 20 K C -0.312 176.284 176.600 -0.006 0.000 1.005 20 K CA -0.405 55.877 56.287 -0.009 0.000 0.932 20 K CB 1.115 33.608 32.500 -0.013 0.000 1.021 20 K HN 0.287 8.537 8.250 -0.000 0.000 0.462 21 K N 1.488 121.884 120.400 -0.008 0.000 2.367 21 K HA 0.114 4.434 4.320 -0.000 0.000 0.263 21 K C -0.465 176.129 176.600 -0.010 0.000 1.000 21 K CA -0.378 55.906 56.287 -0.004 0.000 0.891 21 K CB 1.750 34.249 32.500 -0.002 0.000 1.117 21 K HN 0.432 8.682 8.250 -0.000 0.000 0.443 22 S N 2.440 118.136 115.700 -0.007 0.000 2.515 22 S HA 0.011 4.481 4.470 -0.000 0.000 0.285 22 S C 0.676 175.262 174.600 -0.023 0.000 1.265 22 S CA 0.002 58.192 58.200 -0.016 0.000 1.079 22 S CB 0.253 63.448 63.200 -0.008 0.000 0.877 22 S HN 0.486 8.796 8.310 -0.000 0.000 0.493 23 K N 3.264 123.634 120.400 -0.050 0.000 2.458 23 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 23 K C -0.621 175.901 176.600 -0.131 0.000 1.024 23 K CA 0.139 56.380 56.287 -0.077 0.000 1.108 23 K CB 0.393 32.839 32.500 -0.091 0.000 0.846 23 K HN 0.433 8.683 8.250 -0.000 0.000 0.518 24 V N 2.048 121.906 119.914 -0.092 0.000 2.454 24 V HA 0.168 4.288 4.120 -0.000 0.000 0.267 24 V C -2.687 173.431 176.094 0.040 0.000 0.993 24 V CA -1.291 60.949 62.300 -0.100 0.000 0.836 24 V CB 1.288 33.045 31.823 -0.110 0.000 1.055 24 V HN -0.033 8.157 8.190 -0.000 0.000 0.452 25 P HA 0.330 4.750 4.420 -0.000 0.000 0.214 25 P C 0.834 178.064 177.300 -0.116 0.000 1.826 25 P CA 0.038 63.150 63.100 0.020 0.000 0.977 25 P CB 0.720 32.471 31.700 0.085 0.000 1.930 26 A N 1.521 124.345 122.820 0.007 0.000 2.259 26 A HA 0.189 4.509 4.320 -0.000 0.000 0.208 26 A C 0.745 178.216 177.584 -0.189 0.000 1.201 26 A CA -0.001 51.994 52.037 -0.069 0.000 0.824 26 A CB -0.928 18.118 19.000 0.076 0.000 0.838 26 A HN 0.399 8.549 8.150 -0.000 0.000 0.485 27 L N -1.922 119.160 121.223 -0.235 0.000 0.664 27 L HA -0.324 4.016 4.340 -0.000 0.000 0.356 27 L C 0.964 177.787 176.870 -0.079 0.000 1.055 27 L CA 1.644 56.381 54.840 -0.173 0.000 1.223 27 L CB -0.618 41.305 42.059 -0.226 0.000 0.112 27 L HN 0.678 8.908 8.230 -0.000 0.000 0.104 28 K N 0.647 121.025 120.400 -0.036 0.000 2.927 28 K HA -0.236 4.084 4.320 -0.000 0.000 0.265 28 K C 0.940 177.521 176.600 -0.031 0.000 1.037 28 K CA 1.495 57.770 56.287 -0.021 0.000 0.783 28 K CB -1.815 30.677 32.500 -0.014 0.000 1.211 28 K HN 2.071 10.321 8.250 -0.000 0.000 0.470 29 G N -0.340 108.437 108.800 -0.038 0.000 2.451 29 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.296 29 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.296 29 G C 0.195 175.057 174.900 -0.062 0.000 0.922 29 G CA 0.858 45.931 45.100 -0.045 0.000 1.074 29 G HN 0.744 9.034 8.290 -0.000 0.000 0.509 30 A N -0.187 122.593 122.820 -0.066 0.000 2.271 30 A HA 0.813 5.133 4.320 -0.000 0.000 0.288 30 A C -0.101 177.377 177.584 -0.177 0.000 1.094 30 A CA -0.732 51.251 52.037 -0.089 0.000 0.828 30 A CB 0.769 19.743 19.000 -0.043 0.000 1.091 30 A HN 0.162 8.312 8.150 -0.000 0.000 0.493 31 P HA 0.092 4.512 4.420 -0.000 0.000 0.217 31 P C -0.452 176.297 177.300 -0.919 0.000 1.151 31 P CA 1.203 63.864 63.100 -0.733 0.000 0.828 31 P CB 0.030 31.135 31.700 -0.992 0.000 0.788 32 F N -2.702 117.253 119.950 0.008 0.000 2.950 32 F HA 0.659 5.186 4.527 -0.000 0.000 0.327 32 F C -0.096 175.709 175.800 0.009 0.000 1.197 32 F CA -1.160 56.848 58.000 0.013 0.000 0.954 32 F CB 1.008 40.005 39.000 -0.005 0.000 1.442 32 F HN -0.511 7.789 8.300 -0.000 0.000 0.509 33 R N 0.434 121.087 120.500 0.255 0.000 2.736 33 R HA 0.410 4.750 4.340 -0.000 0.000 0.250 33 R C -1.620 174.764 176.300 0.140 0.000 1.098 33 R CA -0.886 55.299 56.100 0.143 0.000 0.978 33 R CB 1.578 31.908 30.300 0.049 0.000 1.263 33 R HN 0.834 9.104 8.270 -0.000 0.000 0.460 34 R N 1.879 122.480 120.500 0.169 0.000 2.543 34 R HA 0.836 5.176 4.340 -0.000 0.000 0.268 34 R C -0.351 176.015 176.300 0.109 0.000 1.067 34 R CA -0.221 56.014 56.100 0.225 0.000 1.142 34 R CB 1.424 31.922 30.300 0.329 0.000 1.110 34 R HN 0.616 8.886 8.270 -0.000 0.000 0.549 35 G N -0.215 108.645 108.800 0.100 0.000 2.608 35 G HA2 0.442 4.402 3.960 -0.000 0.000 0.291 35 G HA3 0.442 4.402 3.960 -0.000 0.000 0.291 35 G C -1.708 173.218 174.900 0.043 0.000 1.425 35 G CA -0.869 44.259 45.100 0.047 0.000 0.787 35 G HN 0.433 8.723 8.290 -0.000 0.000 0.484 36 V N 0.064 119.997 119.914 0.032 0.000 2.417 36 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 36 V C 0.622 176.755 176.094 0.065 0.000 1.024 36 V CA -0.809 61.516 62.300 0.041 0.000 0.861 36 V CB 1.028 32.865 31.823 0.024 0.000 0.985 36 V HN 0.962 9.152 8.190 -0.000 0.000 0.436 37 C N 3.733 123.083 119.300 0.083 0.000 2.741 37 C HA 0.312 4.772 4.460 -0.000 0.000 0.403 37 C C 1.755 176.817 174.990 0.119 0.000 1.282 37 C CA 0.525 59.593 59.018 0.084 0.000 2.053 37 C CB 0.261 28.044 27.740 0.071 0.000 2.731 37 C HN 1.088 9.318 8.230 -0.000 0.000 0.680 38 T N -0.702 113.907 114.554 0.091 0.000 3.100 38 T HA 0.168 4.518 4.350 -0.000 0.000 0.255 38 T C -0.445 174.296 174.700 0.069 0.000 0.893 38 T CA 0.117 62.279 62.100 0.104 0.000 0.882 38 T CB 0.306 69.219 68.868 0.076 0.000 1.266 38 T HN 0.448 8.688 8.240 -0.000 0.000 0.528 39 V N 2.387 122.331 119.914 0.049 0.000 2.624 39 V HA 0.394 4.514 4.120 -0.000 0.000 0.294 39 V C -0.776 175.340 176.094 0.037 0.000 1.077 39 V CA -0.831 61.491 62.300 0.037 0.000 0.905 39 V CB 2.200 34.045 31.823 0.038 0.000 1.025 39 V HN 0.124 8.314 8.190 -0.000 0.000 0.440 40 V N 5.308 125.243 119.914 0.036 0.000 2.169 40 V HA 0.323 4.443 4.120 -0.000 0.000 0.271 40 V C 0.874 177.003 176.094 0.059 0.000 1.372 40 V CA -0.176 62.160 62.300 0.061 0.000 1.348 40 V CB 0.039 31.919 31.823 0.096 0.000 1.379 40 V HN 0.837 9.027 8.190 -0.000 0.000 0.491 41 R N 1.538 122.064 120.500 0.044 0.000 2.896 41 R HA 0.383 4.723 4.340 -0.000 0.000 0.258 41 R C -0.354 175.974 176.300 0.046 0.000 1.240 41 R CA 0.046 56.171 56.100 0.041 0.000 1.109 41 R CB 0.595 30.917 30.300 0.037 0.000 1.081 41 R HN 0.461 8.731 8.270 -0.000 0.000 0.562 42 T N 0.973 115.553 114.554 0.043 0.000 3.170 42 T HA 0.297 4.647 4.350 -0.000 0.000 0.315 42 T C -1.184 173.542 174.700 0.043 0.000 0.967 42 T CA -0.630 61.497 62.100 0.046 0.000 1.024 42 T CB 1.506 70.401 68.868 0.046 0.000 1.018 42 T HN 0.242 8.482 8.240 -0.000 0.000 0.449 43 V N 3.507 123.451 119.914 0.050 0.000 2.612 43 V HA 0.644 4.764 4.120 -0.000 0.000 0.301 43 V C 0.929 177.047 176.094 0.041 0.000 1.046 43 V CA -0.859 61.468 62.300 0.044 0.000 0.946 43 V CB 1.854 33.706 31.823 0.047 0.000 1.003 43 V HN 1.019 9.209 8.190 -0.000 0.000 0.459 44 T N 2.765 117.337 114.554 0.030 0.000 2.909 44 T HA 0.499 4.849 4.350 -0.000 0.000 0.289 44 T C -2.222 172.490 174.700 0.019 0.000 1.005 44 T CA -1.549 60.566 62.100 0.025 0.000 1.084 44 T CB 1.392 70.272 68.868 0.020 0.000 0.975 44 T HN 0.449 8.689 8.240 -0.000 0.000 0.509 45 P HA 0.189 4.609 4.420 -0.000 0.000 0.287 45 P C -0.405 176.896 177.300 0.002 0.000 1.282 45 P CA -0.408 62.695 63.100 0.006 0.000 0.804 45 P CB 0.354 32.058 31.700 0.007 0.000 1.323 46 K N -0.894 119.504 120.400 -0.003 0.000 2.443 46 K HA 0.265 4.585 4.320 -0.000 0.000 0.251 46 K C 0.412 177.011 176.600 -0.002 0.000 0.972 46 K CA -0.706 55.580 56.287 -0.003 0.000 0.833 46 K CB 1.166 33.661 32.500 -0.008 0.000 1.317 46 K HN 0.223 8.473 8.250 -0.000 0.000 0.441 47 K N -0.795 119.604 120.400 -0.001 0.000 6.244 47 K HA -0.285 4.035 4.320 -0.000 0.000 0.320 47 K C -1.195 175.405 176.600 0.000 0.000 0.632 47 K CA 2.423 58.710 56.287 -0.001 0.000 1.101 47 K CB -1.979 30.520 32.500 -0.003 0.000 0.782 47 K HN 0.667 8.917 8.250 -0.000 0.000 0.907 48 P HA 0.085 4.505 4.420 -0.000 0.000 0.233 48 P C -0.457 176.845 177.300 0.002 0.000 1.157 48 P CA 0.511 63.612 63.100 0.001 0.000 0.876 48 P CB 0.127 31.827 31.700 0.000 0.000 0.947 49 N N 0.526 119.227 118.700 0.002 0.000 2.453 49 N HA 0.246 4.986 4.740 -0.000 0.000 0.253 49 N C -0.188 175.326 175.510 0.007 0.000 1.252 49 N CA 0.292 53.345 53.050 0.004 0.000 0.917 49 N CB 0.424 38.912 38.487 0.002 0.000 1.117 49 N HN 0.004 8.384 8.380 -0.000 0.000 0.442 50 S N 0.045 115.751 115.700 0.010 0.000 2.540 50 S HA 0.809 5.279 4.470 -0.000 0.000 0.275 50 S C -1.121 173.490 174.600 0.017 0.000 1.123 50 S CA -0.111 58.096 58.200 0.013 0.000 0.907 50 S CB 1.486 64.693 63.200 0.011 0.000 1.081 50 S HN 0.826 9.136 8.310 -0.000 0.000 0.476 51 A N 2.838 125.670 122.820 0.021 0.000 3.828 51 A HA 0.562 4.882 4.320 -0.000 0.000 0.260 51 A C -2.277 175.326 177.584 0.033 0.000 0.983 51 A CA -0.583 51.470 52.037 0.028 0.000 0.549 51 A CB -0.136 18.885 19.000 0.034 0.000 1.718 51 A HN 1.031 9.181 8.150 -0.000 0.000 0.841 52 L N 0.490 121.739 121.223 0.042 0.000 2.448 52 L HA 0.403 4.743 4.340 -0.000 0.000 0.257 52 L C -0.402 176.507 176.870 0.064 0.000 1.504 52 L CA -0.558 54.310 54.840 0.046 0.000 0.852 52 L CB 1.194 43.275 42.059 0.038 0.000 1.051 52 L HN 0.561 8.791 8.230 -0.000 0.000 0.518 53 R N 0.905 121.458 120.500 0.089 0.000 2.679 53 R HA 0.275 4.615 4.340 -0.000 0.000 0.268 53 R C -0.147 176.211 176.300 0.097 0.000 1.044 53 R CA -0.019 56.172 56.100 0.152 0.000 1.105 53 R CB 0.183 30.631 30.300 0.247 0.000 0.989 53 R HN 0.044 8.314 8.270 -0.000 0.000 0.447 54 K N 0.711 121.122 120.400 0.019 0.000 2.110 54 K HA 0.605 4.925 4.320 -0.000 0.000 0.263 54 K C -0.625 175.910 176.600 -0.109 0.000 0.975 54 K CA -0.506 55.733 56.287 -0.079 0.000 0.895 54 K CB 1.450 33.809 32.500 -0.235 0.000 1.060 54 K HN 0.268 8.518 8.250 -0.000 0.000 0.448 55 V N -0.285 119.592 119.914 -0.061 0.000 3.206 55 V HA 0.888 5.008 4.120 -0.000 0.000 0.305 55 V C -1.290 174.795 176.094 -0.015 0.000 1.257 55 V CA -1.175 61.111 62.300 -0.024 0.000 1.057 55 V CB 2.209 34.066 31.823 0.057 0.000 1.075 55 V HN 0.812 9.002 8.190 -0.000 0.000 0.443 56 A N 1.267 124.089 122.820 0.004 0.000 2.572 56 A HA 0.853 5.173 4.320 -0.000 0.000 0.295 56 A C -1.315 176.290 177.584 0.035 0.000 1.072 56 A CA -0.772 51.278 52.037 0.021 0.000 0.691 56 A CB 2.039 21.046 19.000 0.013 0.000 1.291 56 A HN 0.568 8.718 8.150 -0.000 0.000 0.404 57 K N 0.585 121.009 120.400 0.040 0.000 2.110 57 K HA 0.670 4.990 4.320 -0.000 0.000 0.263 57 K C -1.038 175.585 176.600 0.039 0.000 0.975 57 K CA -0.345 55.967 56.287 0.041 0.000 0.895 57 K CB 1.765 34.292 32.500 0.044 0.000 1.060 57 K HN 0.521 8.771 8.250 -0.000 0.000 0.448 58 V N 2.266 122.197 119.914 0.028 0.000 2.668 58 V HA 0.283 4.403 4.120 -0.000 0.000 0.304 58 V C -0.412 175.693 176.094 0.019 0.000 1.071 58 V CA -1.037 61.277 62.300 0.024 0.000 0.894 58 V CB 1.825 33.654 31.823 0.009 0.000 1.008 58 V HN 0.599 8.789 8.190 -0.000 0.000 0.425 59 R N 4.666 125.183 120.500 0.028 0.000 2.248 59 R HA 0.431 4.771 4.340 -0.000 0.000 0.337 59 R C -0.415 175.902 176.300 0.029 0.000 1.106 59 R CA -0.263 55.855 56.100 0.030 0.000 0.959 59 R CB -0.112 30.203 30.300 0.024 0.000 1.075 59 R HN 0.578 8.848 8.270 -0.000 0.000 0.480 60 L N 2.825 124.068 121.223 0.034 0.000 2.473 60 L HA 0.078 4.418 4.340 -0.000 0.000 0.268 60 L C 1.799 178.696 176.870 0.045 0.000 1.215 60 L CA 0.633 55.486 54.840 0.023 0.000 0.823 60 L CB 0.833 42.882 42.059 -0.018 0.000 1.099 60 L HN 0.808 9.038 8.230 -0.000 0.000 0.483 61 T N -3.170 111.404 114.554 0.033 0.000 3.118 61 T HA -0.068 4.282 4.350 -0.000 0.000 0.260 61 T C 1.468 176.199 174.700 0.051 0.000 1.139 61 T CA 0.764 62.886 62.100 0.037 0.000 1.085 61 T CB -0.067 68.820 68.868 0.032 0.000 0.934 61 T HN 0.654 8.894 8.240 -0.000 0.000 0.518 62 S N 0.252 115.982 115.700 0.050 0.000 2.496 62 S HA 0.401 4.871 4.470 -0.000 0.000 0.224 62 S C 1.897 176.648 174.600 0.252 0.000 0.996 62 S CA 0.319 58.559 58.200 0.066 0.000 0.927 62 S CB -0.557 62.575 63.200 -0.114 0.000 0.774 62 S HN 1.278 9.588 8.310 -0.000 0.000 0.524 63 G N -0.148 108.796 108.800 0.239 0.000 2.134 63 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.209 63 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.209 63 G C -0.296 174.768 174.900 0.274 0.000 0.993 63 G CA 0.026 45.259 45.100 0.223 0.000 0.669 63 G HN 0.458 8.748 8.290 -0.000 0.000 0.519 64 Y N -0.138 120.150 120.300 -0.019 0.000 2.621 64 Y HA 0.764 5.314 4.550 -0.000 0.000 0.334 64 Y C 0.128 176.007 175.900 -0.036 0.000 1.074 64 Y CA -2.020 56.067 58.100 -0.023 0.000 1.149 64 Y CB 1.455 39.897 38.460 -0.029 0.000 1.302 64 Y HN 0.061 8.341 8.280 -0.000 0.000 0.501 65 E N 0.963 121.248 120.200 0.142 0.000 2.216 65 E HA 0.609 4.959 4.350 -0.000 0.000 0.260 65 E C -1.190 175.445 176.600 0.060 0.000 0.880 65 E CA -0.691 55.749 56.400 0.067 0.000 0.765 65 E CB 1.848 31.576 29.700 0.046 0.000 1.174 65 E HN 0.459 8.819 8.360 -0.000 0.000 0.417 66 V N -0.601 119.320 119.914 0.012 0.000 3.130 66 V HA 0.712 4.832 4.120 -0.000 0.000 0.310 66 V C -0.113 176.003 176.094 0.037 0.000 1.158 66 V CA -0.880 61.430 62.300 0.017 0.000 1.029 66 V CB 2.245 34.000 31.823 -0.113 0.000 1.057 66 V HN 0.479 8.669 8.190 -0.000 0.000 0.436 67 T N 2.611 117.223 114.554 0.096 0.000 2.780 67 T HA 0.747 5.097 4.350 -0.000 0.000 0.294 67 T C 0.108 174.895 174.700 0.144 0.000 0.949 67 T CA 0.563 62.724 62.100 0.102 0.000 1.074 67 T CB 0.814 69.746 68.868 0.105 0.000 0.910 67 T HN 1.382 9.622 8.240 -0.000 0.000 0.501 68 A N 3.404 126.287 122.820 0.106 0.000 2.350 68 A HA 0.749 5.069 4.320 -0.000 0.000 0.318 68 A C -1.520 176.121 177.584 0.095 0.000 1.132 68 A CA -0.685 51.427 52.037 0.125 0.000 0.811 68 A CB 0.974 20.019 19.000 0.075 0.000 1.313 68 A HN 0.769 8.919 8.150 -0.000 0.000 0.454 69 Y N 0.816 121.020 120.300 -0.160 0.000 2.341 69 Y HA 0.620 5.170 4.550 -0.000 0.000 0.337 69 Y C -0.481 175.238 175.900 -0.302 0.000 1.014 69 Y CA -1.148 56.755 58.100 -0.328 0.000 1.111 69 Y CB 1.198 39.256 38.460 -0.670 0.000 1.194 69 Y HN 0.486 8.766 8.280 -0.000 0.000 0.462 70 I N 9.053 129.102 120.570 -0.869 0.000 2.361 70 I HA 0.303 4.473 4.170 -0.000 0.000 0.282 70 I C -2.357 173.244 176.117 -0.860 0.000 1.075 70 I CA -1.941 58.945 61.300 -0.691 0.000 1.205 70 I CB 0.523 38.112 38.000 -0.684 0.000 1.406 70 I HN 0.409 8.619 8.210 -0.000 0.000 0.481 71 P HA 0.442 4.862 4.420 -0.000 0.000 0.277 71 P C 0.129 177.490 177.300 0.102 0.000 1.240 71 P CA 0.366 63.386 63.100 -0.132 0.000 0.798 71 P CB 1.716 33.535 31.700 0.197 0.000 0.979 72 G N 1.673 110.555 108.800 0.136 0.000 2.459 72 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.685 72 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.685 72 G C 0.370 175.236 174.900 -0.056 0.000 1.303 72 G CA -0.535 44.558 45.100 -0.012 0.000 0.907 72 G HN 0.369 8.659 8.290 -0.000 0.000 0.632 73 E N -0.221 119.926 120.200 -0.089 0.000 2.401 73 E HA 0.188 4.538 4.350 -0.000 0.000 0.199 73 E C 1.306 177.905 176.600 -0.001 0.000 1.023 73 E CA 1.761 58.131 56.400 -0.050 0.000 0.859 73 E CB 0.006 29.669 29.700 -0.062 0.000 0.780 73 E HN 1.784 10.144 8.360 -0.000 0.000 0.523 74 G N 0.622 109.441 108.800 0.031 0.000 2.378 74 G HA2 0.191 4.151 3.960 -0.000 0.000 0.302 74 G HA3 0.191 4.151 3.960 -0.000 0.000 0.302 74 G C -0.645 174.340 174.900 0.142 0.000 1.669 74 G CA -0.661 44.498 45.100 0.098 0.000 0.920 74 G HN 0.116 8.406 8.290 -0.000 0.000 0.697 75 H N -0.007 119.039 119.070 -0.040 0.000 3.164 75 H HA 0.651 5.207 4.556 -0.000 0.000 0.252 75 H C 0.175 175.488 175.328 -0.026 0.000 1.619 75 H CA -0.367 55.661 56.048 -0.034 0.000 1.642 75 H CB 1.123 30.856 29.762 -0.049 0.000 1.612 75 H HN 0.619 8.899 8.280 -0.000 0.000 0.951 76 N N -0.020 118.647 118.700 -0.055 0.000 2.381 76 N HA 0.112 4.852 4.740 -0.000 0.000 0.257 76 N C -0.890 174.578 175.510 -0.069 0.000 1.409 76 N CA -0.195 52.778 53.050 -0.128 0.000 0.836 76 N CB 0.412 38.876 38.487 -0.038 0.000 1.384 76 N HN 0.320 8.700 8.380 -0.000 0.000 0.490 77 L N 1.212 122.447 121.223 0.020 0.000 2.319 77 L HA 0.283 4.623 4.340 -0.000 0.000 0.280 77 L C 0.721 177.602 176.870 0.017 0.000 1.099 77 L CA 0.001 54.915 54.840 0.124 0.000 0.828 77 L CB 0.994 43.242 42.059 0.316 0.000 1.150 77 L HN 0.072 8.302 8.230 -0.000 0.000 0.442 78 Q N 1.387 121.181 119.800 -0.009 0.000 2.738 78 Q HA 0.217 4.557 4.340 -0.000 0.000 0.197 78 Q C 0.542 176.488 176.000 -0.090 0.000 1.012 78 Q CA -0.771 54.992 55.803 -0.067 0.000 0.968 78 Q CB 1.239 29.922 28.738 -0.091 0.000 1.590 78 Q HN 0.534 8.804 8.270 -0.000 0.000 0.490 79 E N -0.143 119.914 120.200 -0.238 0.000 2.208 79 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 79 E C 0.402 176.853 176.600 -0.248 0.000 0.988 79 E CA 0.780 56.969 56.400 -0.353 0.000 0.828 79 E CB 0.304 29.588 29.700 -0.693 0.000 0.763 79 E HN 0.371 8.731 8.360 -0.000 0.000 0.478 80 H N -0.970 118.106 119.070 0.010 0.000 2.649 80 H HA 0.210 4.766 4.556 -0.000 0.000 0.258 80 H C -0.273 175.057 175.328 0.005 0.000 1.165 80 H CA -0.315 55.736 56.048 0.005 0.000 1.006 80 H CB 0.174 29.935 29.762 -0.002 0.000 1.743 80 H HN -0.091 8.189 8.280 -0.000 0.000 0.609 81 S N 1.165 116.914 115.700 0.082 0.000 2.531 81 S HA 0.227 4.697 4.470 -0.000 0.000 0.279 81 S C 0.823 175.466 174.600 0.072 0.000 1.305 81 S CA -0.572 57.667 58.200 0.065 0.000 1.058 81 S CB 1.780 65.012 63.200 0.053 0.000 0.899 81 S HN -0.003 8.307 8.310 -0.000 0.000 0.493 82 V N 3.796 123.739 119.914 0.050 0.000 2.686 82 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 82 V C 0.423 176.611 176.094 0.157 0.000 1.055 82 V CA -0.133 62.186 62.300 0.031 0.000 1.050 82 V CB 1.264 33.005 31.823 -0.137 0.000 0.984 82 V HN 0.775 8.965 8.190 -0.000 0.000 0.482 83 V N 5.413 125.468 119.914 0.235 0.000 3.206 83 V HA 0.683 4.803 4.120 -0.000 0.000 0.305 83 V C -1.753 174.523 176.094 0.303 0.000 1.257 83 V CA -0.799 61.661 62.300 0.268 0.000 1.057 83 V CB 2.409 34.304 31.823 0.120 0.000 1.075 83 V HN 0.697 8.887 8.190 -0.000 0.000 0.443 84 L N 3.629 124.888 121.223 0.059 0.000 2.341 84 L HA 0.666 5.006 4.340 -0.000 0.000 0.278 84 L C -0.607 176.253 176.870 -0.017 0.000 1.005 84 L CA -0.016 54.790 54.840 -0.056 0.000 0.818 84 L CB 1.420 43.220 42.059 -0.432 0.000 1.259 84 L HN 0.607 8.837 8.230 -0.000 0.000 0.418 85 I N 5.138 125.748 120.570 0.068 0.000 2.385 85 I HA 0.394 4.564 4.170 -0.000 0.000 0.294 85 I C 0.890 177.176 176.117 0.282 0.000 0.988 85 I CA -0.322 61.063 61.300 0.141 0.000 1.265 85 I CB 1.532 39.585 38.000 0.089 0.000 1.388 85 I HN 0.764 8.974 8.210 -0.000 0.000 0.480 86 R N 4.144 124.841 120.500 0.330 0.000 2.310 86 R HA 0.458 4.798 4.340 -0.000 0.000 0.199 86 R C 0.400 176.859 176.300 0.265 0.000 0.891 86 R CA 0.287 56.649 56.100 0.437 0.000 1.060 86 R CB 0.686 31.223 30.300 0.396 0.000 1.188 86 R HN 0.741 9.011 8.270 -0.000 0.000 0.607 87 G N -0.398 108.560 108.800 0.262 0.000 3.355 87 G HA2 0.331 4.291 3.960 -0.000 0.000 0.686 87 G HA3 0.331 4.291 3.960 -0.000 0.000 0.686 87 G C -0.195 174.672 174.900 -0.054 0.000 1.097 87 G CA -0.587 44.570 45.100 0.096 0.000 0.881 87 G HN 0.855 9.145 8.290 -0.000 0.000 0.550 88 G N 1.827 110.570 108.800 -0.095 0.000 1.875 88 G HA2 0.556 4.516 3.960 -0.000 0.000 0.218 88 G HA3 0.556 4.516 3.960 -0.000 0.000 0.218 88 G C -0.091 174.796 174.900 -0.022 0.000 1.648 88 G CA -0.142 44.852 45.100 -0.176 0.000 0.941 88 G HN 0.745 9.035 8.290 -0.000 0.000 0.689 89 R N -0.392 120.073 120.500 -0.059 0.000 2.828 89 R HA 0.660 5.000 4.340 -0.000 0.000 0.270 89 R C -0.200 176.108 176.300 0.014 0.000 1.244 89 R CA -0.425 55.664 56.100 -0.017 0.000 1.143 89 R CB 0.566 30.826 30.300 -0.066 0.000 1.128 89 R HN 0.319 8.589 8.270 -0.000 0.000 0.587 90 V N 1.130 121.020 119.914 -0.041 0.000 2.567 90 V HA 0.062 4.182 4.120 -0.000 0.000 0.298 90 V C 0.557 176.602 176.094 -0.081 0.000 1.047 90 V CA -0.683 61.555 62.300 -0.103 0.000 0.880 90 V CB 1.542 33.212 31.823 -0.256 0.000 1.009 90 V HN 0.687 8.877 8.190 -0.000 0.000 0.429 91 K N 3.053 123.414 120.400 -0.066 0.000 2.015 91 K HA -0.203 4.117 4.320 -0.000 0.000 0.216 91 K C 1.403 177.975 176.600 -0.047 0.000 1.052 91 K CA 2.454 58.713 56.287 -0.047 0.000 0.937 91 K CB -0.023 32.454 32.500 -0.038 0.000 0.719 91 K HN 0.726 8.976 8.250 -0.000 0.000 0.446 92 D N -0.301 120.063 120.400 -0.059 0.000 2.264 92 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 92 D C -0.034 176.238 176.300 -0.047 0.000 0.966 92 D CA 0.775 54.746 54.000 -0.048 0.000 0.864 92 D CB 0.142 40.914 40.800 -0.047 0.000 0.933 92 D HN 0.221 8.591 8.370 -0.000 0.000 0.499 93 L N 1.844 123.025 121.223 -0.070 0.000 2.335 93 L HA 0.337 4.677 4.340 -0.000 0.000 0.268 93 L C -2.491 174.363 176.870 -0.026 0.000 1.037 93 L CA -1.853 52.959 54.840 -0.046 0.000 0.895 93 L CB 1.558 43.576 42.059 -0.069 0.000 1.266 93 L HN -0.390 7.840 8.230 -0.000 0.000 0.439 94 P HA 0.124 4.544 4.420 -0.000 0.000 0.268 94 P C 0.971 178.282 177.300 0.018 0.000 1.204 94 P CA 0.604 63.704 63.100 0.001 0.000 0.768 94 P CB 1.137 32.839 31.700 0.004 0.000 0.842 95 G N 1.542 110.357 108.800 0.024 0.000 2.320 95 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 95 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 95 G C 0.111 175.060 174.900 0.082 0.000 1.033 95 G CA -0.038 45.093 45.100 0.053 0.000 0.620 95 G HN 0.524 8.814 8.290 -0.000 0.000 0.517 96 V N 2.007 121.959 119.914 0.062 0.000 2.390 96 V HA 0.337 4.457 4.120 -0.000 0.000 0.260 96 V C 1.547 177.685 176.094 0.073 0.000 1.043 96 V CA 1.001 63.357 62.300 0.092 0.000 1.047 96 V CB 0.752 32.598 31.823 0.038 0.000 1.066 96 V HN 0.476 8.666 8.190 -0.000 0.000 0.481 97 R N 2.641 123.208 120.500 0.111 0.000 2.195 97 R HA 0.219 4.559 4.340 -0.000 0.000 0.197 97 R C -0.166 176.008 176.300 -0.209 0.000 0.990 97 R CA 0.405 56.420 56.100 -0.141 0.000 1.048 97 R CB 0.364 30.411 30.300 -0.423 0.000 0.997 97 R HN 0.619 8.889 8.270 -0.000 0.000 0.502 98 Y N -0.910 119.470 120.300 0.133 0.000 2.618 98 Y HA 0.439 4.989 4.550 -0.000 0.000 0.326 98 Y C 0.185 176.284 175.900 0.332 0.000 1.168 98 Y CA -1.146 57.065 58.100 0.186 0.000 1.269 98 Y CB 0.486 39.018 38.460 0.120 0.000 1.388 98 Y HN -0.141 8.139 8.280 -0.000 0.000 0.528 99 H N -0.759 118.471 119.070 0.267 0.000 2.855 99 H HA 0.578 5.134 4.556 -0.000 0.000 0.363 99 H C -1.161 174.244 175.328 0.128 0.000 1.185 99 H CA -0.994 55.171 56.048 0.195 0.000 1.174 99 H CB 1.597 31.450 29.762 0.152 0.000 1.857 99 H HN 0.473 8.753 8.280 -0.000 0.000 0.565 100 I N 1.820 122.485 120.570 0.159 0.000 2.321 100 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 100 I C -0.299 175.821 176.117 0.005 0.000 0.998 100 I CA -0.866 60.464 61.300 0.051 0.000 1.227 100 I CB 1.307 39.296 38.000 -0.018 0.000 1.368 100 I HN 0.193 8.403 8.210 -0.000 0.000 0.466 101 V N 7.730 127.608 119.914 -0.060 0.000 2.400 101 V HA 0.076 4.196 4.120 -0.000 0.000 0.263 101 V C 0.830 176.840 176.094 -0.139 0.000 1.026 101 V CA -0.260 61.949 62.300 -0.152 0.000 1.077 101 V CB -0.817 30.811 31.823 -0.324 0.000 1.054 101 V HN 0.617 8.807 8.190 -0.000 0.000 0.477 102 R N 4.157 124.599 120.500 -0.096 0.000 2.343 102 R HA 0.435 4.775 4.340 -0.000 0.000 0.326 102 R C 1.249 177.512 176.300 -0.061 0.000 1.055 102 R CA 0.649 56.718 56.100 -0.052 0.000 0.961 102 R CB 0.472 30.775 30.300 0.005 0.000 0.978 102 R HN 1.030 9.300 8.270 -0.000 0.000 0.443 103 G N 1.567 110.333 108.800 -0.058 0.000 2.421 103 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.188 103 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.188 103 G C -0.176 174.670 174.900 -0.090 0.000 1.001 103 G CA -0.606 44.461 45.100 -0.055 0.000 0.693 103 G HN 0.411 8.701 8.290 -0.000 0.000 0.479 104 V N 2.097 121.911 119.914 -0.166 0.000 2.435 104 V HA 0.734 4.854 4.120 -0.000 0.000 0.290 104 V C 0.772 176.765 176.094 -0.168 0.000 1.030 104 V CA -0.222 61.907 62.300 -0.285 0.000 0.881 104 V CB 0.191 31.666 31.823 -0.579 0.000 0.983 104 V HN 0.523 8.713 8.190 -0.000 0.000 0.445 105 Y N 1.415 121.696 120.300 -0.031 0.000 2.928 105 Y HA -0.337 4.213 4.550 -0.000 0.000 0.464 105 Y C 1.340 177.234 175.900 -0.009 0.000 1.218 105 Y CA 0.016 58.105 58.100 -0.018 0.000 2.424 105 Y CB -0.833 37.617 38.460 -0.017 0.000 1.255 105 Y HN 0.590 8.870 8.280 -0.000 0.000 0.636 106 D N 0.748 121.269 120.400 0.203 0.000 2.354 106 D HA 0.066 4.706 4.640 -0.000 0.000 0.216 106 D C 0.585 176.935 176.300 0.083 0.000 0.970 106 D CA 1.382 55.444 54.000 0.103 0.000 0.905 106 D CB -0.418 40.427 40.800 0.075 0.000 0.903 106 D HN 0.567 8.937 8.370 -0.000 0.000 0.508 107 A N 0.192 123.067 122.820 0.093 0.000 2.354 107 A HA 0.616 4.936 4.320 -0.000 0.000 0.269 107 A C 0.230 177.835 177.584 0.035 0.000 1.109 107 A CA -0.119 51.952 52.037 0.057 0.000 0.800 107 A CB 0.745 19.767 19.000 0.037 0.000 1.045 107 A HN 0.141 8.291 8.150 -0.000 0.000 0.489 108 A N 1.421 124.262 122.820 0.036 0.000 2.346 108 A HA 0.856 5.176 4.320 -0.000 0.000 0.313 108 A C 0.440 178.045 177.584 0.034 0.000 1.140 108 A CA -0.153 51.900 52.037 0.026 0.000 0.826 108 A CB 0.993 20.008 19.000 0.025 0.000 1.332 108 A HN 1.685 9.835 8.150 -0.000 0.000 0.457 109 G N -0.716 108.104 108.800 0.033 0.000 2.425 109 G HA2 0.501 4.461 3.960 -0.000 0.000 0.302 109 G HA3 0.501 4.461 3.960 -0.000 0.000 0.302 109 G C -0.083 174.854 174.900 0.061 0.000 1.159 109 G CA -0.386 44.750 45.100 0.060 0.000 0.865 109 G HN 0.817 9.107 8.290 -0.000 0.000 0.515 110 V N 0.785 120.749 119.914 0.084 0.000 3.061 110 V HA -0.001 4.119 4.120 -0.000 0.000 0.306 110 V C 0.659 176.766 176.094 0.021 0.000 1.118 110 V CA 0.491 62.815 62.300 0.039 0.000 1.231 110 V CB 0.456 32.276 31.823 -0.004 0.000 0.956 110 V HN 0.672 8.862 8.190 -0.000 0.000 0.499 111 K N 2.322 122.725 120.400 0.004 0.000 2.123 111 K HA 0.486 4.806 4.320 -0.000 0.000 0.259 111 K C -0.248 176.346 176.600 -0.010 0.000 0.960 111 K CA -0.581 55.706 56.287 0.000 0.000 0.872 111 K CB 1.078 33.577 32.500 -0.002 0.000 1.079 111 K HN 0.732 8.982 8.250 -0.000 0.000 0.440 112 D N 0.057 120.452 120.400 -0.008 0.000 3.070 112 D HA -0.143 4.497 4.640 -0.000 0.000 0.210 112 D C -0.448 175.840 176.300 -0.020 0.000 1.103 112 D CA 0.762 54.754 54.000 -0.013 0.000 0.980 112 D CB -0.556 40.233 40.800 -0.018 0.000 1.100 112 D HN 0.363 8.733 8.370 -0.000 0.000 0.423 113 R N 1.006 121.496 120.500 -0.016 0.000 2.242 113 R HA 0.203 4.543 4.340 -0.000 0.000 0.334 113 R C 1.246 177.545 176.300 -0.001 0.000 1.071 113 R CA 0.217 56.304 56.100 -0.023 0.000 0.922 113 R CB 0.456 30.752 30.300 -0.007 0.000 1.023 113 R HN 0.275 8.544 8.270 -0.000 0.000 0.458 114 K N 1.813 122.210 120.400 -0.006 0.000 2.348 114 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 114 K C 0.920 177.528 176.600 0.013 0.000 1.052 114 K CA 0.030 56.319 56.287 0.004 0.000 1.004 114 K CB 0.619 33.119 32.500 -0.001 0.000 0.873 114 K HN 0.232 8.482 8.250 -0.000 0.000 0.523 115 K N 1.348 121.755 120.400 0.012 0.000 3.237 115 K HA 0.151 4.471 4.320 -0.000 0.000 0.182 115 K C 0.700 177.333 176.600 0.056 0.000 1.145 115 K CA 0.161 56.463 56.287 0.026 0.000 1.470 115 K CB -0.514 31.995 32.500 0.015 0.000 2.031 115 K HN -0.191 8.059 8.250 -0.000 0.000 0.521 116 S N 3.025 118.776 115.700 0.085 0.000 3.638 116 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 116 S C 1.238 175.947 174.600 0.182 0.000 1.069 116 S CA 0.153 58.431 58.200 0.130 0.000 1.170 116 S CB -0.537 62.774 63.200 0.185 0.000 1.603 116 S HN 0.241 8.551 8.310 -0.000 0.000 0.518 117 R N 1.413 121.983 120.500 0.116 0.000 2.062 117 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 117 R C 2.605 178.963 176.300 0.097 0.000 1.136 117 R CA 1.194 57.365 56.100 0.118 0.000 0.948 117 R CB -0.729 29.610 30.300 0.065 0.000 0.845 117 R HN 0.538 8.808 8.270 -0.000 0.000 0.430 118 S N 0.768 116.499 115.700 0.053 0.000 2.432 118 S HA -0.190 4.280 4.470 -0.000 0.000 0.243 118 S C 0.341 174.932 174.600 -0.015 0.000 1.069 118 S CA 1.539 59.748 58.200 0.016 0.000 1.047 118 S CB -0.072 63.134 63.200 0.009 0.000 0.854 118 S HN 0.207 8.517 8.310 -0.000 0.000 0.474 119 K N -0.664 119.726 120.400 -0.017 0.000 2.138 119 K HA 0.431 4.751 4.320 -0.000 0.000 0.263 119 K C -0.625 175.894 176.600 -0.135 0.000 0.965 119 K CA -0.498 55.664 56.287 -0.209 0.000 0.868 119 K CB 0.834 33.125 32.500 -0.347 0.000 1.083 119 K HN 0.312 8.562 8.250 -0.000 0.000 0.443 120 Y N -0.281 120.023 120.300 0.006 0.000 3.994 120 Y HA -0.207 4.343 4.550 -0.000 0.000 0.236 120 Y C 0.968 176.862 175.900 -0.011 0.000 1.272 120 Y CA 0.256 58.355 58.100 -0.000 0.000 1.940 120 Y CB -2.216 36.249 38.460 0.007 0.000 1.599 120 Y HN 1.064 9.344 8.280 -0.000 0.000 0.686 121 G N 1.914 110.733 108.800 0.032 0.000 2.195 121 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.264 121 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.264 121 G C 0.469 175.388 174.900 0.032 0.000 0.765 121 G CA 1.057 46.163 45.100 0.011 0.000 0.974 121 G HN 0.969 9.259 8.290 -0.000 0.000 0.444 122 T N -2.236 112.351 114.554 0.055 0.000 2.795 122 T HA 0.642 4.992 4.350 -0.000 0.000 0.282 122 T C 0.110 174.826 174.700 0.027 0.000 0.980 122 T CA -1.005 61.120 62.100 0.042 0.000 1.012 122 T CB 2.214 71.114 68.868 0.053 0.000 0.936 122 T HN 0.341 8.581 8.240 -0.000 0.000 0.457 123 K N 1.706 122.116 120.400 0.017 0.000 2.144 123 K HA 0.318 4.638 4.320 -0.000 0.000 0.270 123 K C 0.064 176.671 176.600 0.012 0.000 1.005 123 K CA -1.049 55.245 56.287 0.012 0.000 0.932 123 K CB 0.887 33.391 32.500 0.007 0.000 1.021 123 K HN 0.553 8.803 8.250 -0.000 0.000 0.462 124 K N 4.298 124.705 120.400 0.010 0.000 2.365 124 K HA -0.050 4.270 4.320 -0.000 0.000 0.268 124 K C -1.996 174.608 176.600 0.008 0.000 1.173 124 K CA -0.607 55.686 56.287 0.010 0.000 1.204 124 K CB -0.104 32.401 32.500 0.008 0.000 0.832 124 K HN 0.290 8.540 8.250 -0.000 0.000 0.481 125 P HA 0.014 4.434 4.420 -0.000 0.000 0.269 125 P C -1.279 176.024 177.300 0.004 0.000 1.263 125 P CA -0.476 62.627 63.100 0.005 0.000 0.813 125 P CB 0.423 32.126 31.700 0.005 0.000 0.868 126 K N 3.058 123.460 120.400 0.004 0.000 2.255 126 K HA -0.062 4.258 4.320 -0.000 0.000 0.269 126 K C 0.635 177.236 176.600 0.003 0.000 1.158 126 K CA 0.327 56.616 56.287 0.003 0.000 1.155 126 K CB -0.969 31.533 32.500 0.003 0.000 0.889 126 K HN 0.520 8.770 8.250 -0.000 0.000 0.440 127 E N 1.751 121.953 120.200 0.003 0.000 2.498 127 E HA 0.198 4.548 4.350 -0.000 0.000 0.252 127 E C -0.248 176.353 176.600 0.002 0.000 1.025 127 E CA -0.313 56.089 56.400 0.002 0.000 0.938 127 E CB 0.433 30.135 29.700 0.002 0.000 0.947 127 E HN 0.552 8.912 8.360 -0.000 0.000 0.478 128 A N 0.000 122.821 122.820 0.001 0.000 2.254 128 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.001 0.000 0.836 128 A CB 0.000 19.000 19.000 0.001 0.000 0.831 128 A HN 0.000 8.150 8.150 -0.000 0.000 0.486