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 2vl9_1_C DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGcSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ASLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE cSLAPNIISQ L 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.543 177.584 -0.068 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.044 0.000 0.831 2 P HA 0.647 5.067 4.420 -0.000 0.000 0.307 2 P C -0.541 176.689 177.300 -0.117 0.000 1.306 2 P CA -0.535 62.505 63.100 -0.100 0.000 0.742 2 P CB 0.496 32.148 31.700 -0.080 0.000 1.349 3 I N -0.261 120.219 120.570 -0.150 0.000 2.433 3 I HA 0.339 4.508 4.170 -0.002 0.000 0.292 3 I C -0.070 175.964 176.117 -0.139 0.000 1.001 3 I CA -0.829 60.377 61.300 -0.156 0.000 1.119 3 I CB 1.078 38.947 38.000 -0.219 0.000 1.289 3 I HN 0.276 8.486 8.210 -0.000 0.000 0.438 4 K N 6.258 126.594 120.400 -0.107 0.000 2.312 4 K HA 0.433 4.752 4.320 -0.002 0.000 0.236 4 K C -1.266 175.283 176.600 -0.085 0.000 1.079 4 K CA -0.567 55.666 56.287 -0.090 0.000 0.900 4 K CB 1.205 33.667 32.500 -0.063 0.000 1.297 4 K HN 0.342 8.592 8.250 -0.000 0.000 0.498 5 V N 0.796 120.669 119.914 -0.067 0.000 2.485 5 V HA 0.270 4.389 4.120 -0.002 0.000 0.287 5 V C 0.678 176.747 176.094 -0.042 0.000 1.022 5 V CA 1.407 63.673 62.300 -0.056 0.000 1.067 5 V CB -0.423 31.376 31.823 -0.040 0.000 0.967 5 V HN 0.969 9.159 8.190 -0.000 0.000 0.479 6 G N 4.314 113.090 108.800 -0.041 0.000 2.894 6 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.263 6 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.263 6 G C -0.723 174.158 174.900 -0.033 0.000 1.013 6 G CA -0.414 44.668 45.100 -0.029 0.000 1.226 6 G HN 0.726 9.016 8.290 -0.000 0.000 0.563 7 D N 0.046 120.425 120.400 -0.034 0.000 2.484 7 D HA 0.454 5.093 4.640 -0.002 0.000 0.206 7 D C 0.423 176.708 176.300 -0.024 0.000 1.322 7 D CA 0.284 54.263 54.000 -0.034 0.000 0.913 7 D CB 1.097 41.865 40.800 -0.053 0.000 1.559 7 D HN 1.127 9.497 8.370 -0.000 0.000 0.565 8 A N 2.774 125.588 122.820 -0.010 0.000 2.513 8 A HA 0.113 4.432 4.320 -0.002 0.000 0.274 8 A C 0.733 178.324 177.584 0.012 0.000 1.115 8 A CA -0.134 51.905 52.037 0.004 0.000 0.792 8 A CB -0.349 18.657 19.000 0.009 0.000 1.053 8 A HN 0.550 8.700 8.150 -0.000 0.000 0.515 9 I N 5.203 125.782 120.570 0.015 0.000 3.089 9 I HA -0.012 4.157 4.170 -0.002 0.000 0.321 9 I C -1.803 174.366 176.117 0.088 0.000 1.222 9 I CA -1.106 60.225 61.300 0.051 0.000 1.452 9 I CB 0.069 38.073 38.000 0.007 0.000 1.321 9 I HN 0.467 8.677 8.210 -0.000 0.000 0.539 10 P HA 0.050 4.470 4.420 -0.000 0.000 0.264 10 P C -1.220 176.155 177.300 0.125 0.000 1.179 10 P CA 0.030 63.204 63.100 0.124 0.000 0.763 10 P CB 0.347 32.139 31.700 0.154 0.000 0.806 11 A N 3.052 125.915 122.820 0.072 0.000 2.279 11 A HA 0.560 4.879 4.320 -0.002 0.000 0.306 11 A C -0.265 177.344 177.584 0.042 0.000 1.300 11 A CA -0.200 51.866 52.037 0.049 0.000 0.925 11 A CB -0.310 18.708 19.000 0.029 0.000 1.152 11 A HN 0.411 8.561 8.150 -0.000 0.000 0.544 12 V N 0.473 120.403 119.914 0.027 0.000 2.924 12 V HA 0.491 4.610 4.120 -0.002 0.000 0.300 12 V C -0.687 175.369 176.094 -0.064 0.000 1.227 12 V CA -1.015 61.282 62.300 -0.005 0.000 0.954 12 V CB 1.090 32.934 31.823 0.033 0.000 1.055 12 V HN 0.839 9.029 8.190 -0.000 0.000 0.429 13 E N 1.484 121.622 120.200 -0.102 0.000 2.349 13 E HA 0.724 5.073 4.350 -0.002 0.000 0.262 13 E C -0.091 176.322 176.600 -0.312 0.000 1.088 13 E CA -0.368 55.932 56.400 -0.167 0.000 0.899 13 E CB 2.156 31.768 29.700 -0.146 0.000 1.044 13 E HN 0.908 9.268 8.360 -0.000 0.000 0.420 14 V N -1.750 117.923 119.914 -0.402 0.000 3.329 14 V HA 0.619 4.738 4.120 -0.002 0.000 0.308 14 V C -1.054 174.563 176.094 -0.794 0.000 1.375 14 V CA -0.893 61.036 62.300 -0.618 0.000 1.015 14 V CB 0.623 32.259 31.823 -0.311 0.000 1.155 14 V HN 0.494 8.684 8.190 -0.000 0.000 0.479 15 F N -0.717 119.190 119.950 -0.073 0.000 2.640 15 F HA 0.792 5.318 4.527 -0.001 0.000 0.324 15 F C 0.359 176.106 175.800 -0.088 0.000 1.077 15 F CA -0.732 57.212 58.000 -0.093 0.000 0.965 15 F CB 1.913 40.835 39.000 -0.131 0.000 1.351 15 F HN 0.714 9.014 8.300 -0.000 0.000 0.487 16 E N -0.189 120.086 120.200 0.124 0.000 3.956 16 E HA 0.408 4.757 4.350 -0.002 0.000 0.177 16 E C 0.234 176.833 176.600 -0.001 0.000 1.028 16 E CA 0.424 56.850 56.400 0.042 0.000 1.463 16 E CB 0.192 29.907 29.700 0.025 0.000 1.145 16 E HN 0.934 9.294 8.360 -0.000 0.000 0.423 17 G N 1.397 110.154 108.800 -0.071 0.000 3.465 17 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.219 17 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.219 17 G C -0.069 174.628 174.900 -0.339 0.000 0.984 17 G CA 0.169 45.198 45.100 -0.118 0.000 0.864 17 G HN 0.370 8.660 8.290 -0.000 0.000 0.485 18 E N -0.863 119.042 120.200 -0.492 0.000 2.421 18 E HA 0.382 4.731 4.350 -0.002 0.000 0.276 18 E C -2.749 173.451 176.600 -0.667 0.000 1.154 18 E CA -1.003 54.841 56.400 -0.926 0.000 0.883 18 E CB 0.914 30.345 29.700 -0.447 0.000 1.429 18 E HN -0.094 8.266 8.360 -0.000 0.000 0.436 19 P HA -0.074 4.346 4.420 -0.000 0.000 0.213 19 P C 1.449 178.781 177.300 0.053 0.000 1.170 19 P CA 2.401 65.226 63.100 -0.458 0.000 0.893 19 P CB -0.296 31.261 31.700 -0.239 0.000 0.784 20 G N -0.358 108.448 108.800 0.010 0.000 2.581 20 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.223 20 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.223 20 G C 0.710 175.655 174.900 0.076 0.000 1.094 20 G CA 0.734 45.867 45.100 0.055 0.000 0.736 20 G HN 0.288 8.578 8.290 -0.000 0.000 0.588 21 N N 1.245 119.999 118.700 0.090 0.000 3.178 21 N HA 0.237 4.976 4.740 -0.002 0.000 0.300 21 N C -0.199 175.394 175.510 0.138 0.000 1.242 21 N CA 0.157 53.261 53.050 0.090 0.000 1.192 21 N CB 0.353 38.879 38.487 0.065 0.000 1.463 21 N HN 0.390 8.770 8.380 -0.000 0.000 0.539 22 K N -0.007 120.447 120.400 0.091 0.000 2.382 22 K HA 0.378 4.697 4.320 -0.002 0.000 0.275 22 K C -0.149 176.433 176.600 -0.031 0.000 1.009 22 K CA -0.316 55.976 56.287 0.009 0.000 0.970 22 K CB 0.760 33.267 32.500 0.011 0.000 0.934 22 K HN 0.054 8.304 8.250 -0.000 0.000 0.479 23 V N -0.703 119.155 119.914 -0.094 0.000 2.775 23 V HA 0.242 4.361 4.120 -0.002 0.000 0.295 23 V C -0.767 175.275 176.094 -0.086 0.000 1.226 23 V CA -1.320 60.937 62.300 -0.071 0.000 0.934 23 V CB 1.458 33.250 31.823 -0.052 0.000 1.056 23 V HN 0.691 8.881 8.190 -0.000 0.000 0.436 24 N N 2.385 121.053 118.700 -0.052 0.000 2.444 24 N HA 0.419 5.158 4.740 -0.002 0.000 0.255 24 N C 0.575 176.076 175.510 -0.016 0.000 1.255 24 N CA -0.271 52.756 53.050 -0.037 0.000 0.933 24 N CB 1.727 40.205 38.487 -0.014 0.000 1.143 24 N HN 0.863 9.243 8.380 -0.000 0.000 0.453 25 L N 1.068 122.288 121.223 -0.006 0.000 2.616 25 L HA 0.170 4.509 4.340 -0.002 0.000 0.229 25 L C 1.436 178.372 176.870 0.109 0.000 1.110 25 L CA 0.210 55.070 54.840 0.033 0.000 0.884 25 L CB 0.028 42.038 42.059 -0.082 0.000 1.115 25 L HN 0.551 8.781 8.230 -0.000 0.000 0.481 26 A N -0.336 122.531 122.820 0.078 0.000 1.988 26 A HA 0.032 4.351 4.320 -0.002 0.000 0.201 26 A C 1.793 179.423 177.584 0.077 0.000 1.410 26 A CA -0.008 52.083 52.037 0.090 0.000 0.832 26 A CB 0.015 19.051 19.000 0.060 0.000 0.981 26 A HN 0.229 8.379 8.150 -0.000 0.000 0.492 27 E N -0.220 120.007 120.200 0.044 0.000 2.455 27 E HA -0.173 4.176 4.350 -0.002 0.000 0.202 27 E C 1.488 178.098 176.600 0.018 0.000 1.045 27 E CA 0.922 57.337 56.400 0.025 0.000 0.872 27 E CB -0.145 29.560 29.700 0.009 0.000 0.792 27 E HN 0.541 8.901 8.360 -0.000 0.000 0.542 28 L N -1.075 120.172 121.223 0.040 0.000 2.228 28 L HA 0.075 4.414 4.340 -0.002 0.000 0.196 28 L C 1.673 178.526 176.870 -0.028 0.000 1.162 28 L CA 1.265 56.099 54.840 -0.011 0.000 0.801 28 L CB -0.580 41.482 42.059 0.005 0.000 0.983 28 L HN -0.091 8.139 8.230 -0.000 0.000 0.471 29 F N 0.891 120.838 119.950 -0.005 0.000 2.546 29 F HA -0.025 4.503 4.527 0.001 0.000 0.298 29 F C 1.328 177.133 175.800 0.008 0.000 1.120 29 F CA 0.700 58.704 58.000 0.006 0.000 1.456 29 F CB -0.434 38.573 39.000 0.011 0.000 1.088 29 F HN 0.091 8.391 8.300 -0.000 0.000 0.572 30 K N 0.560 121.053 120.400 0.154 0.000 2.527 30 K HA 0.047 4.366 4.320 -0.002 0.000 0.278 30 K C 1.266 177.903 176.600 0.061 0.000 0.981 30 K CA 0.771 57.114 56.287 0.093 0.000 1.009 30 K CB 0.177 32.714 32.500 0.061 0.000 0.895 30 K HN 0.349 8.599 8.250 -0.000 0.000 0.493 31 G N 3.010 111.842 108.800 0.053 0.000 2.337 31 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.290 31 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.290 31 G C -0.465 174.453 174.900 0.031 0.000 1.003 31 G CA 1.145 46.266 45.100 0.036 0.000 0.825 31 G HN 0.617 8.907 8.290 -0.000 0.000 0.509 32 K N -1.109 119.319 120.400 0.047 0.000 2.557 32 K HA 0.300 4.619 4.320 -0.002 0.000 0.261 32 K C -0.213 176.429 176.600 0.070 0.000 0.932 32 K CA -1.007 55.300 56.287 0.034 0.000 0.829 32 K CB 1.839 34.335 32.500 -0.007 0.000 1.358 32 K HN 0.140 8.390 8.250 -0.000 0.000 0.430 33 K N 1.327 121.762 120.400 0.060 0.000 2.453 33 K HA 0.180 4.499 4.320 -0.002 0.000 0.280 33 K C -0.297 176.378 176.600 0.126 0.000 1.045 33 K CA 0.364 56.704 56.287 0.089 0.000 1.059 33 K CB 0.247 32.781 32.500 0.057 0.000 0.901 33 K HN 0.730 8.980 8.250 -0.000 0.000 0.475 34 G N 1.677 110.634 108.800 0.263 0.000 2.694 34 G HA2 0.598 4.557 3.960 -0.002 0.000 0.290 34 G HA3 0.598 4.557 3.960 -0.002 0.000 0.290 34 G C -1.673 173.548 174.900 0.536 0.000 1.386 34 G CA -0.657 44.717 45.100 0.457 0.000 0.872 34 G HN 0.456 8.746 8.290 -0.000 0.000 0.475 35 V N 0.413 120.761 119.914 0.724 0.000 2.638 35 V HA 0.645 4.765 4.120 -0.002 0.000 0.306 35 V C -1.238 175.197 176.094 0.568 0.000 1.052 35 V CA -0.679 61.905 62.300 0.473 0.000 0.885 35 V CB 1.772 33.810 31.823 0.358 0.000 0.999 35 V HN 0.775 8.965 8.190 -0.000 0.000 0.424 36 L N 7.217 128.577 121.223 0.229 0.000 2.446 36 L HA 0.765 5.104 4.340 -0.002 0.000 0.268 36 L C -0.852 176.255 176.870 0.394 0.000 0.975 36 L CA -0.154 54.803 54.840 0.195 0.000 0.848 36 L CB 1.159 43.007 42.059 -0.352 0.000 1.225 36 L HN 0.543 8.773 8.230 -0.000 0.000 0.410 37 F N 2.444 122.431 119.950 0.061 0.000 2.656 37 F HA 1.066 5.591 4.527 -0.003 0.000 0.394 37 F C 0.222 175.754 175.800 -0.447 0.000 1.168 37 F CA -1.301 56.658 58.000 -0.068 0.000 1.135 37 F CB 0.979 39.791 39.000 -0.313 0.000 1.480 37 F HN 0.646 8.946 8.300 -0.000 0.000 0.500 38 G N 0.021 108.326 108.800 -0.825 0.000 2.750 38 G HA2 0.566 4.525 3.960 -0.002 0.000 0.298 38 G HA3 0.566 4.525 3.960 -0.002 0.000 0.298 38 G C -1.899 172.632 174.900 -0.616 0.000 1.412 38 G CA -0.261 44.291 45.100 -0.912 0.000 1.078 38 G HN 1.311 9.601 8.290 -0.000 0.000 0.573 39 V N 1.048 120.668 119.914 -0.490 0.000 2.850 39 V HA 0.803 4.922 4.120 -0.002 0.000 0.315 39 V C -1.620 174.292 176.094 -0.304 0.000 1.064 39 V CA -2.159 59.917 62.300 -0.373 0.000 0.979 39 V CB 2.128 33.686 31.823 -0.442 0.000 1.039 39 V HN 0.427 8.617 8.190 -0.000 0.000 0.452 40 P HA 0.106 4.526 4.420 -0.000 0.000 0.212 40 P C 0.589 177.713 177.300 -0.294 0.000 1.178 40 P CA 2.058 65.014 63.100 -0.240 0.000 0.915 40 P CB -0.113 31.505 31.700 -0.138 0.000 0.788 41 G N -2.786 105.871 108.800 -0.238 0.000 2.672 41 G HA2 0.624 4.583 3.960 -0.002 0.000 0.292 41 G HA3 0.624 4.583 3.960 -0.002 0.000 0.292 41 G C -1.222 173.407 174.900 -0.451 0.000 1.375 41 G CA -0.119 44.815 45.100 -0.278 0.000 0.890 41 G HN 0.257 8.547 8.290 -0.000 0.000 0.476 42 A N -0.336 122.085 122.820 -0.666 0.000 2.310 42 A HA 0.629 4.948 4.320 -0.002 0.000 0.260 42 A C 0.435 177.388 177.584 -1.051 0.000 1.112 42 A CA -0.152 50.922 52.037 -1.604 0.000 0.804 42 A CB -0.401 17.954 19.000 -1.075 0.000 1.081 42 A HN 1.459 9.609 8.150 -0.000 0.000 0.499 43 F N -0.909 118.063 119.950 -1.631 0.000 3.021 43 F HA -0.225 4.301 4.527 -0.002 0.000 0.256 43 F C 1.181 176.994 175.800 0.023 0.000 0.976 43 F CA 1.047 58.964 58.000 -0.138 0.000 0.861 43 F CB -2.230 36.706 39.000 -0.106 0.000 0.778 43 F HN 0.657 8.957 8.300 -0.000 0.000 0.765 44 T N -2.388 112.272 114.554 0.177 0.000 2.909 44 T HA 0.495 4.844 4.350 -0.002 0.000 0.286 44 T C -1.519 173.298 174.700 0.196 0.000 1.002 44 T CA -1.764 60.473 62.100 0.228 0.000 1.074 44 T CB 2.006 71.049 68.868 0.292 0.000 0.984 44 T HN -0.151 8.089 8.240 -0.000 0.000 0.495 45 P HA 0.217 4.637 4.420 -0.000 0.000 0.257 45 P C 0.869 178.177 177.300 0.014 0.000 1.281 45 P CA -0.361 62.773 63.100 0.057 0.000 0.826 45 P CB -0.349 31.400 31.700 0.081 0.000 1.237 46 G N 0.715 109.564 108.800 0.083 0.000 2.138 46 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.244 46 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.244 46 G C 0.184 175.148 174.900 0.106 0.000 1.166 46 G CA -0.351 44.899 45.100 0.250 0.000 0.902 46 G HN 0.337 8.627 8.290 -0.000 0.000 0.460 47 c N 3.298 121.986 118.600 0.146 0.000 2.590 47 c HA 0.138 4.707 4.570 -0.002 0.000 0.411 47 c C 2.314 176.490 174.090 0.143 0.000 1.420 47 c CA 0.282 56.668 56.329 0.096 0.000 1.643 47 c CB -0.836 41.729 42.510 0.091 0.000 2.528 47 c HN 0.883 9.113 8.230 -0.000 0.000 0.606 48 S N 3.690 119.433 115.700 0.072 0.000 2.380 48 S HA -0.230 4.239 4.470 -0.002 0.000 0.229 48 S C 1.881 176.580 174.600 0.164 0.000 1.043 48 S CA 1.961 60.228 58.200 0.111 0.000 1.038 48 S CB -0.263 62.949 63.200 0.021 0.000 0.872 48 S HN 0.885 9.195 8.310 -0.000 0.000 0.456 49 K N 0.692 121.162 120.400 0.116 0.000 2.030 49 K HA -0.186 4.133 4.320 -0.002 0.000 0.222 49 K C 1.849 178.579 176.600 0.216 0.000 1.056 49 K CA 2.060 58.413 56.287 0.110 0.000 0.957 49 K CB -0.565 31.978 32.500 0.072 0.000 0.727 49 K HN 0.589 8.839 8.250 -0.000 0.000 0.452 50 T N -0.867 113.817 114.554 0.216 0.000 3.380 50 T HA 0.045 4.394 4.350 -0.002 0.000 0.250 50 T C 0.535 175.347 174.700 0.188 0.000 1.082 50 T CA -0.102 62.138 62.100 0.234 0.000 0.968 50 T CB -0.269 68.696 68.868 0.163 0.000 1.027 50 T HN 0.168 8.408 8.240 -0.000 0.000 0.575 51 H N -0.269 118.901 119.070 0.166 0.000 3.065 51 H HA 0.477 5.032 4.556 -0.001 0.000 0.279 51 H C 0.897 176.325 175.328 0.167 0.000 1.594 51 H CA -0.900 55.242 56.048 0.156 0.000 1.547 51 H CB 1.603 31.428 29.762 0.105 0.000 1.771 51 H HN 0.144 8.424 8.280 -0.000 0.000 0.871 52 L N 1.501 122.890 121.223 0.276 0.000 1.982 52 L HA 0.070 4.409 4.340 -0.002 0.000 0.206 52 L C -1.129 175.760 176.870 0.032 0.000 1.078 52 L CA 1.203 56.114 54.840 0.118 0.000 0.749 52 L CB -1.480 40.448 42.059 -0.219 0.000 0.894 52 L HN 0.399 8.629 8.230 -0.000 0.000 0.436 53 P HA -0.086 4.334 4.420 -0.000 0.000 0.215 53 P C 1.324 178.596 177.300 -0.046 0.000 1.153 53 P CA 1.843 64.836 63.100 -0.179 0.000 0.853 53 P CB -0.407 31.094 31.700 -0.332 0.000 0.788 54 G N -3.075 105.722 108.800 -0.006 0.000 2.807 54 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.207 54 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.207 54 G C 0.789 175.706 174.900 0.027 0.000 1.151 54 G CA 0.102 45.209 45.100 0.011 0.000 0.800 54 G HN 0.214 8.504 8.290 -0.000 0.000 0.523 55 F N -1.022 118.867 119.950 -0.102 0.000 2.729 55 F HA 0.196 4.721 4.527 -0.004 0.000 0.304 55 F C 2.195 177.930 175.800 -0.108 0.000 1.008 55 F CA 0.029 57.930 58.000 -0.164 0.000 1.188 55 F CB 0.511 39.341 39.000 -0.284 0.000 0.980 55 F HN -0.036 8.264 8.300 -0.000 0.000 0.627 56 V N 0.751 120.751 119.914 0.144 0.000 2.392 56 V HA -0.319 3.800 4.120 -0.002 0.000 0.249 56 V C 1.941 178.037 176.094 0.003 0.000 1.059 56 V CA 2.341 64.688 62.300 0.078 0.000 1.051 56 V CB -0.704 31.135 31.823 0.026 0.000 0.658 56 V HN 0.333 8.523 8.190 -0.000 0.000 0.455 57 E N -0.133 120.045 120.200 -0.037 0.000 2.171 57 E HA -0.273 4.076 4.350 -0.002 0.000 0.197 57 E C 2.090 178.626 176.600 -0.107 0.000 0.997 57 E CA 1.170 57.528 56.400 -0.071 0.000 0.810 57 E CB -0.225 29.425 29.700 -0.083 0.000 0.738 57 E HN 0.589 8.949 8.360 -0.000 0.000 0.467 58 Q N -0.037 119.659 119.800 -0.173 0.000 2.561 58 Q HA -0.080 4.259 4.340 -0.002 0.000 0.217 58 Q C 1.878 177.815 176.000 -0.105 0.000 0.980 58 Q CA 0.872 56.544 55.803 -0.219 0.000 0.927 58 Q CB -0.433 28.052 28.738 -0.422 0.000 0.980 58 Q HN 0.320 8.590 8.270 -0.000 0.000 0.525 59 A N 1.412 124.199 122.820 -0.055 0.000 1.869 59 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 59 A C 1.411 178.979 177.584 -0.027 0.000 1.203 59 A CA 1.694 53.717 52.037 -0.024 0.000 0.638 59 A CB -0.287 18.706 19.000 -0.013 0.000 0.831 59 A HN 0.252 8.402 8.150 -0.000 0.000 0.450 60 E N -1.262 118.917 120.200 -0.034 0.000 2.411 60 E HA 0.557 4.906 4.350 -0.002 0.000 0.204 60 E C 0.719 177.297 176.600 -0.038 0.000 1.059 60 E CA 0.486 56.868 56.400 -0.029 0.000 1.112 60 E CB 0.418 30.102 29.700 -0.025 0.000 1.168 60 E HN 0.539 8.899 8.360 -0.000 0.000 0.445 61 A N -0.620 122.170 122.820 -0.050 0.000 2.007 61 A HA 0.204 4.523 4.320 -0.002 0.000 0.200 61 A C 1.609 179.161 177.584 -0.053 0.000 2.019 61 A CA -0.157 51.845 52.037 -0.059 0.000 1.002 61 A CB -0.394 18.552 19.000 -0.089 0.000 1.213 61 A HN 0.196 8.346 8.150 -0.000 0.000 0.635 62 L N 0.410 121.594 121.223 -0.065 0.000 1.990 62 L HA -0.242 4.097 4.340 -0.002 0.000 0.213 62 L C 2.578 179.439 176.870 -0.015 0.000 1.072 62 L CA 1.750 56.566 54.840 -0.041 0.000 0.755 62 L CB -0.577 41.460 42.059 -0.037 0.000 0.889 62 L HN 0.321 8.551 8.230 -0.000 0.000 0.432 63 K N 0.404 120.796 120.400 -0.013 0.000 1.991 63 K HA -0.131 4.188 4.320 -0.002 0.000 0.212 63 K C 1.962 178.556 176.600 -0.011 0.000 1.049 63 K CA 1.618 57.901 56.287 -0.007 0.000 0.932 63 K CB -0.432 32.064 32.500 -0.007 0.000 0.717 63 K HN 0.299 8.549 8.250 -0.000 0.000 0.441 64 A N 1.318 124.127 122.820 -0.018 0.000 2.264 64 A HA -0.092 4.227 4.320 -0.002 0.000 0.207 64 A C 1.668 179.242 177.584 -0.017 0.000 1.196 64 A CA 1.115 53.141 52.037 -0.017 0.000 0.778 64 A CB -0.062 18.925 19.000 -0.021 0.000 0.779 64 A HN 0.097 8.247 8.150 -0.000 0.000 0.483 65 K N -2.174 118.217 120.400 -0.016 0.000 2.306 65 K HA 0.242 4.561 4.320 -0.002 0.000 0.200 65 K C 1.297 177.894 176.600 -0.005 0.000 1.083 65 K CA 1.235 57.514 56.287 -0.014 0.000 0.959 65 K CB 0.486 32.975 32.500 -0.019 0.000 0.994 65 K HN 0.532 8.782 8.250 -0.000 0.000 0.492 66 G N 0.354 109.154 108.800 -0.001 0.000 3.987 66 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.220 66 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.220 66 G C -0.131 174.777 174.900 0.014 0.000 0.871 66 G CA -0.255 44.849 45.100 0.006 0.000 0.881 66 G HN -0.014 8.276 8.290 -0.000 0.000 0.674 67 V N 1.092 121.016 119.914 0.018 0.000 2.924 67 V HA 0.408 4.527 4.120 -0.002 0.000 0.305 67 V C 1.097 177.204 176.094 0.021 0.000 1.073 67 V CA 0.581 62.902 62.300 0.035 0.000 1.098 67 V CB 1.622 33.475 31.823 0.050 0.000 1.000 67 V HN 0.366 8.556 8.190 -0.000 0.000 0.484 68 Q N 1.060 120.870 119.800 0.018 0.000 2.104 68 Q HA 0.234 4.573 4.340 -0.002 0.000 0.240 68 Q C -0.273 175.692 176.000 -0.058 0.000 0.743 68 Q CA 0.133 55.926 55.803 -0.016 0.000 0.920 68 Q CB 1.872 30.596 28.738 -0.023 0.000 1.198 68 Q HN 0.550 8.820 8.270 -0.000 0.000 0.465 69 V N 1.964 121.824 119.914 -0.090 0.000 2.305 69 V HA 0.400 4.519 4.120 -0.002 0.000 0.275 69 V C -1.108 174.931 176.094 -0.091 0.000 1.020 69 V CA -0.443 61.702 62.300 -0.259 0.000 0.811 69 V CB 1.231 32.641 31.823 -0.688 0.000 1.031 69 V HN -0.092 8.098 8.190 -0.000 0.000 0.439 70 V N 7.161 127.106 119.914 0.052 0.000 2.311 70 V HA 0.835 4.954 4.120 -0.002 0.000 0.275 70 V C 0.687 176.935 176.094 0.257 0.000 1.022 70 V CA 0.176 62.627 62.300 0.251 0.000 0.830 70 V CB 0.730 32.697 31.823 0.240 0.000 1.012 70 V HN 0.967 9.157 8.190 -0.000 0.000 0.452 71 A N 3.385 126.431 122.820 0.378 0.000 2.284 71 A HA 0.906 5.225 4.320 -0.002 0.000 0.317 71 A C 0.111 177.756 177.584 0.101 0.000 1.120 71 A CA -0.666 51.509 52.037 0.230 0.000 0.900 71 A CB 1.860 21.021 19.000 0.268 0.000 1.319 71 A HN 0.666 8.816 8.150 -0.000 0.000 0.494 72 S N -0.093 115.525 115.700 -0.137 0.000 2.381 72 S HA 0.389 4.858 4.470 -0.002 0.000 0.193 72 S C -1.218 173.148 174.600 -0.390 0.000 1.287 72 S CA -0.434 57.435 58.200 -0.552 0.000 1.199 72 S CB -0.130 62.737 63.200 -0.555 0.000 1.214 72 S HN 0.782 9.092 8.310 -0.000 0.000 0.444 73 L N 4.792 125.779 121.223 -0.394 0.000 2.349 73 L HA 0.779 5.118 4.340 -0.002 0.000 0.275 73 L C 0.134 176.822 176.870 -0.304 0.000 1.115 73 L CA 0.791 55.457 54.840 -0.290 0.000 0.820 73 L CB 0.994 42.874 42.059 -0.300 0.000 1.135 73 L HN 0.633 8.863 8.230 -0.000 0.000 0.445 74 S N 2.559 118.139 115.700 -0.201 0.000 2.776 74 S HA 0.620 5.089 4.470 -0.002 0.000 0.292 74 S C -0.685 173.846 174.600 -0.116 0.000 1.187 74 S CA -0.566 57.520 58.200 -0.190 0.000 0.834 74 S CB 1.318 64.398 63.200 -0.200 0.000 1.199 74 S HN 0.337 8.647 8.310 -0.000 0.000 0.514 75 V N 2.210 122.049 119.914 -0.125 0.000 2.776 75 V HA 0.461 4.580 4.120 -0.002 0.000 0.332 75 V C -1.021 175.038 176.094 -0.059 0.000 1.201 75 V CA -0.516 61.736 62.300 -0.079 0.000 1.401 75 V CB -1.575 30.180 31.823 -0.113 0.000 1.552 75 V HN 0.678 8.868 8.190 -0.000 0.000 0.605 76 N N 0.934 119.620 118.700 -0.025 0.000 2.292 76 N HA 0.445 5.184 4.740 -0.002 0.000 0.303 76 N C -0.679 174.857 175.510 0.045 0.000 1.140 76 N CA -0.835 52.210 53.050 -0.008 0.000 0.788 76 N CB 1.233 39.697 38.487 -0.038 0.000 1.361 76 N HN 0.450 8.830 8.380 -0.000 0.000 0.489 77 D N -0.345 120.082 120.400 0.044 0.000 2.449 77 D HA 0.156 4.795 4.640 -0.002 0.000 0.236 77 D C 0.901 177.193 176.300 -0.013 0.000 1.149 77 D CA -0.414 53.614 54.000 0.046 0.000 0.878 77 D CB 0.673 41.543 40.800 0.118 0.000 1.198 77 D HN 0.546 8.916 8.370 -0.000 0.000 0.446 78 A N 2.177 124.828 122.820 -0.282 0.000 1.986 78 A HA -0.152 4.167 4.320 -0.002 0.000 0.220 78 A C 1.842 179.213 177.584 -0.355 0.000 1.171 78 A CA 1.200 52.959 52.037 -0.464 0.000 0.640 78 A CB -0.959 17.388 19.000 -1.090 0.000 0.811 78 A HN 0.654 8.804 8.150 -0.000 0.000 0.451 79 F N -0.887 119.014 119.950 -0.082 0.000 2.234 79 F HA -0.041 4.485 4.527 -0.002 0.000 0.296 79 F C 2.312 178.130 175.800 0.029 0.000 1.089 79 F CA 1.020 59.002 58.000 -0.030 0.000 1.343 79 F CB -0.608 38.362 39.000 -0.051 0.000 1.040 79 F HN 0.007 8.307 8.300 -0.000 0.000 0.498 80 V N 0.323 120.366 119.914 0.215 0.000 2.515 80 V HA -0.248 3.871 4.120 -0.002 0.000 0.250 80 V C 2.624 178.864 176.094 0.243 0.000 1.058 80 V CA 2.229 64.644 62.300 0.192 0.000 1.064 80 V CB -1.132 30.754 31.823 0.104 0.000 0.675 80 V HN 0.583 8.773 8.190 -0.000 0.000 0.461 81 T N -1.221 113.425 114.554 0.153 0.000 2.708 81 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 81 T C 2.002 176.824 174.700 0.204 0.000 1.037 81 T CA 1.702 63.899 62.100 0.161 0.000 1.146 81 T CB -0.877 68.043 68.868 0.087 0.000 0.865 81 T HN 0.434 8.674 8.240 -0.000 0.000 0.435 82 G N 1.318 110.204 108.800 0.142 0.000 2.459 82 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 82 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 82 G C 1.617 176.625 174.900 0.179 0.000 1.183 82 G CA 0.829 46.005 45.100 0.127 0.000 0.776 82 G HN 0.454 8.744 8.290 -0.000 0.000 0.552 83 E N -0.002 120.340 120.200 0.237 0.000 2.035 83 E HA -0.202 4.147 4.350 -0.002 0.000 0.204 83 E C 2.051 178.846 176.600 0.326 0.000 1.025 83 E CA 1.226 57.800 56.400 0.291 0.000 0.835 83 E CB -0.556 29.352 29.700 0.346 0.000 0.764 83 E HN 0.493 8.853 8.360 -0.000 0.000 0.457 84 W N 1.140 122.517 121.300 0.128 0.000 2.275 84 W HA -0.266 4.392 4.660 -0.003 0.000 0.321 84 W C 2.256 178.641 176.519 -0.223 0.000 1.269 84 W CA 2.565 59.663 57.345 -0.411 0.000 1.274 84 W CB -1.095 28.131 29.460 -0.390 0.000 1.141 84 W HN 0.215 8.395 8.180 -0.000 0.000 0.493 85 G N -0.018 108.850 108.800 0.113 0.000 2.604 85 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.216 85 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.216 85 G C 1.364 176.269 174.900 0.008 0.000 1.265 85 G CA 1.430 46.555 45.100 0.042 0.000 0.804 85 G HN 0.343 8.633 8.290 -0.000 0.000 0.579 86 R N 0.947 121.471 120.500 0.039 0.000 2.357 86 R HA 0.329 4.668 4.340 -0.002 0.000 0.202 86 R C 2.037 178.348 176.300 0.018 0.000 1.047 86 R CA 0.680 56.799 56.100 0.031 0.000 1.034 86 R CB -0.107 30.221 30.300 0.047 0.000 0.875 86 R HN 0.346 8.616 8.270 -0.000 0.000 0.473 87 A N -0.327 122.482 122.820 -0.018 0.000 2.167 87 A HA 0.086 4.405 4.320 -0.002 0.000 0.208 87 A C 1.117 178.602 177.584 -0.165 0.000 1.198 87 A CA 0.047 52.052 52.037 -0.053 0.000 0.863 87 A CB 0.107 19.118 19.000 0.018 0.000 0.904 87 A HN 0.181 8.331 8.150 -0.000 0.000 0.484 88 H N 0.551 119.490 119.070 -0.218 0.000 2.539 88 H HA 0.173 4.728 4.556 -0.001 0.000 0.269 88 H C -0.311 174.918 175.328 -0.166 0.000 0.980 88 H CA 0.532 56.406 56.048 -0.291 0.000 1.152 88 H CB 0.150 29.588 29.762 -0.539 0.000 1.407 88 H HN 0.374 8.654 8.280 -0.000 0.000 0.564 89 K N -0.138 120.263 120.400 0.003 0.000 3.585 89 K HA -0.122 4.197 4.320 -0.002 0.000 0.275 89 K C -0.522 176.079 176.600 0.001 0.000 1.026 89 K CA 0.612 56.901 56.287 0.003 0.000 0.800 89 K CB -1.741 30.760 32.500 0.002 0.000 1.401 89 K HN 0.334 8.584 8.250 -0.000 0.000 0.453 90 A N 2.074 124.898 122.820 0.006 0.000 2.978 90 A HA 0.392 4.711 4.320 -0.002 0.000 0.341 90 A C -0.482 177.116 177.584 0.023 0.000 1.105 90 A CA -0.645 51.400 52.037 0.014 0.000 0.819 90 A CB 0.391 19.398 19.000 0.013 0.000 1.080 90 A HN 0.301 8.451 8.150 -0.000 0.000 0.476 91 E N 0.586 120.798 120.200 0.020 0.000 1.986 91 E HA 0.486 4.835 4.350 -0.002 0.000 0.264 91 E C 1.222 177.833 176.600 0.018 0.000 1.023 91 E CA 0.781 57.193 56.400 0.020 0.000 0.834 91 E CB 0.752 30.462 29.700 0.016 0.000 1.111 91 E HN 1.036 9.396 8.360 -0.000 0.000 0.417 92 G N 3.150 111.962 108.800 0.020 0.000 2.396 92 G HA2 -0.453 3.506 3.960 -0.002 0.000 0.242 92 G HA3 -0.453 3.506 3.960 -0.002 0.000 0.242 92 G C 1.318 176.233 174.900 0.024 0.000 1.069 92 G CA 0.503 45.613 45.100 0.016 0.000 0.633 92 G HN 0.470 8.760 8.290 -0.000 0.000 0.517 93 K N -0.051 120.365 120.400 0.028 0.000 2.173 93 K HA 0.046 4.365 4.320 -0.002 0.000 0.207 93 K C 0.693 177.332 176.600 0.066 0.000 1.046 93 K CA 1.653 57.962 56.287 0.035 0.000 0.929 93 K CB 0.040 32.557 32.500 0.028 0.000 0.720 93 K HN 0.541 8.791 8.250 -0.000 0.000 0.453 94 V N 2.179 122.142 119.914 0.081 0.000 2.610 94 V HA 0.151 4.270 4.120 -0.002 0.000 0.298 94 V C -0.217 175.930 176.094 0.088 0.000 1.067 94 V CA -0.987 61.390 62.300 0.129 0.000 0.894 94 V CB 2.170 34.124 31.823 0.219 0.000 1.015 94 V HN 0.105 8.295 8.190 -0.000 0.000 0.432 95 R N 3.187 123.727 120.500 0.065 0.000 2.756 95 R HA 0.307 4.646 4.340 -0.002 0.000 0.264 95 R C -0.674 175.646 176.300 0.033 0.000 1.026 95 R CA -0.130 55.990 56.100 0.033 0.000 1.121 95 R CB 0.457 30.757 30.300 0.001 0.000 0.999 95 R HN 0.385 8.655 8.270 -0.000 0.000 0.449 96 L N 3.840 125.077 121.223 0.024 0.000 2.333 96 L HA 0.598 4.937 4.340 -0.002 0.000 0.269 96 L C 0.069 176.944 176.870 0.008 0.000 1.010 96 L CA -0.594 54.257 54.840 0.019 0.000 0.818 96 L CB 1.638 43.730 42.059 0.055 0.000 1.306 96 L HN 0.441 8.671 8.230 -0.000 0.000 0.430 97 L N 1.037 122.253 121.223 -0.011 0.000 2.397 97 L HA 0.898 5.237 4.340 -0.002 0.000 0.251 97 L C -0.692 176.183 176.870 0.009 0.000 1.064 97 L CA -0.980 53.851 54.840 -0.015 0.000 0.859 97 L CB 2.015 44.026 42.059 -0.079 0.000 1.468 97 L HN 0.623 8.853 8.230 -0.000 0.000 0.411 98 A N 0.267 123.114 122.820 0.045 0.000 2.476 98 A HA 0.531 4.850 4.320 -0.002 0.000 0.280 98 A C -1.531 176.111 177.584 0.096 0.000 1.081 98 A CA -0.246 51.877 52.037 0.143 0.000 0.753 98 A CB 1.101 20.318 19.000 0.362 0.000 1.248 98 A HN 0.647 8.797 8.150 -0.000 0.000 0.424 99 D N 4.337 124.756 120.400 0.031 0.000 2.634 99 D HA 0.277 4.916 4.640 -0.002 0.000 0.318 99 D C -1.674 174.661 176.300 0.059 0.000 1.226 99 D CA -1.671 52.337 54.000 0.014 0.000 0.899 99 D CB 1.050 41.840 40.800 -0.017 0.000 1.025 99 D HN 0.259 8.629 8.370 -0.000 0.000 0.501 100 P HA -0.104 4.316 4.420 -0.000 0.000 0.230 100 P C 1.239 178.585 177.300 0.077 0.000 1.158 100 P CA 0.852 64.007 63.100 0.093 0.000 0.769 100 P CB -0.076 31.701 31.700 0.130 0.000 0.807 101 T N -4.060 110.546 114.554 0.088 0.000 3.118 101 T HA 0.170 4.519 4.350 -0.002 0.000 0.260 101 T C 1.380 176.104 174.700 0.040 0.000 1.139 101 T CA 0.588 62.726 62.100 0.063 0.000 1.085 101 T CB -1.431 67.474 68.868 0.061 0.000 0.934 101 T HN 0.216 8.456 8.240 -0.000 0.000 0.518 102 G N 0.870 109.691 108.800 0.035 0.000 2.372 102 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.297 102 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.297 102 G C 0.782 175.707 174.900 0.041 0.000 1.005 102 G CA 0.151 45.268 45.100 0.028 0.000 1.173 102 G HN 1.010 9.300 8.290 -0.000 0.000 0.511 103 A N -0.114 122.742 122.820 0.060 0.000 1.887 103 A HA 0.418 4.737 4.320 -0.002 0.000 0.212 103 A C 1.926 179.573 177.584 0.106 0.000 1.198 103 A CA 1.737 53.811 52.037 0.062 0.000 0.628 103 A CB -0.245 18.782 19.000 0.045 0.000 0.847 103 A HN 1.007 9.157 8.150 -0.000 0.000 0.449 104 F N 1.552 121.486 119.950 -0.026 0.000 2.095 104 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 104 F C 2.371 178.171 175.800 0.000 0.000 1.104 104 F CA 1.256 59.248 58.000 -0.012 0.000 1.232 104 F CB -0.885 38.115 39.000 0.000 0.000 0.987 104 F HN 0.221 8.521 8.300 -0.000 0.000 0.475 105 G N 0.362 109.200 108.800 0.063 0.000 2.631 105 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.219 105 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.219 105 G C 1.775 176.625 174.900 -0.083 0.000 1.214 105 G CA 1.414 46.498 45.100 -0.027 0.000 0.785 105 G HN 0.376 8.666 8.290 -0.000 0.000 0.596 106 K N 0.029 120.401 120.400 -0.046 0.000 2.030 106 K HA -0.226 4.093 4.320 -0.002 0.000 0.222 106 K C 2.405 178.952 176.600 -0.088 0.000 1.056 106 K CA 1.838 58.096 56.287 -0.050 0.000 0.957 106 K CB -0.304 32.181 32.500 -0.024 0.000 0.727 106 K HN 0.421 8.671 8.250 -0.000 0.000 0.452 107 E N -0.008 120.121 120.200 -0.118 0.000 2.216 107 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 107 E C 1.709 178.178 176.600 -0.218 0.000 0.988 107 E CA 1.414 57.731 56.400 -0.138 0.000 0.834 107 E CB 0.250 29.888 29.700 -0.105 0.000 0.772 107 E HN 0.501 8.861 8.360 -0.000 0.000 0.479 108 T N -2.737 111.602 114.554 -0.357 0.000 3.044 108 T HA 0.014 4.363 4.350 -0.002 0.000 0.250 108 T C 0.714 175.269 174.700 -0.241 0.000 1.081 108 T CA 0.710 62.570 62.100 -0.399 0.000 1.040 108 T CB 0.161 68.579 68.868 -0.750 0.000 0.962 108 T HN 0.133 8.373 8.240 -0.000 0.000 0.506 109 D N 0.029 120.321 120.400 -0.180 0.000 3.059 109 D HA -0.149 4.490 4.640 -0.002 0.000 0.213 109 D C -0.269 175.989 176.300 -0.069 0.000 1.144 109 D CA 0.627 54.567 54.000 -0.100 0.000 0.975 109 D CB -1.878 38.874 40.800 -0.081 0.000 1.125 109 D HN 0.594 8.964 8.370 -0.000 0.000 0.412 110 L N 0.847 122.023 121.223 -0.078 0.000 2.437 110 L HA 0.268 4.607 4.340 -0.002 0.000 0.243 110 L C 0.146 177.038 176.870 0.037 0.000 1.346 110 L CA 0.132 54.972 54.840 0.000 0.000 1.233 110 L CB -0.333 41.758 42.059 0.053 0.000 1.436 110 L HN 0.106 8.336 8.230 -0.000 0.000 0.416 111 L N 1.111 122.342 121.223 0.013 0.000 2.381 111 L HA 0.510 4.849 4.340 -0.002 0.000 0.268 111 L C 0.130 177.011 176.870 0.019 0.000 0.997 111 L CA -1.007 53.839 54.840 0.010 0.000 0.818 111 L CB 2.203 44.260 42.059 -0.003 0.000 1.310 111 L HN 0.215 8.445 8.230 -0.000 0.000 0.416 112 L N 0.462 121.699 121.223 0.024 0.000 2.489 112 L HA 0.042 4.381 4.340 -0.002 0.000 0.285 112 L C 0.444 177.344 176.870 0.051 0.000 1.259 112 L CA -0.531 54.338 54.840 0.048 0.000 0.828 112 L CB -0.281 41.825 42.059 0.078 0.000 1.094 112 L HN 0.628 8.858 8.230 -0.000 0.000 0.524 113 D N 0.381 120.813 120.400 0.054 0.000 2.354 113 D HA -0.095 4.544 4.640 -0.002 0.000 0.238 113 D C 0.175 176.515 176.300 0.066 0.000 1.250 113 D CA -0.096 53.933 54.000 0.048 0.000 0.911 113 D CB 0.483 41.307 40.800 0.040 0.000 1.163 113 D HN 0.793 9.163 8.370 -0.000 0.000 0.456 114 D N -2.345 118.087 120.400 0.053 0.000 2.325 114 D HA -0.056 4.584 4.640 -0.002 0.000 0.225 114 D C 1.355 177.687 176.300 0.053 0.000 1.096 114 D CA 0.078 54.114 54.000 0.062 0.000 0.844 114 D CB 0.050 40.876 40.800 0.044 0.000 0.925 114 D HN 0.255 8.625 8.370 -0.000 0.000 0.513 115 S N 0.278 116.005 115.700 0.046 0.000 2.423 115 S HA -0.101 4.368 4.470 -0.002 0.000 0.231 115 S C 1.829 176.437 174.600 0.013 0.000 1.014 115 S CA 0.385 58.599 58.200 0.025 0.000 0.965 115 S CB -0.650 62.563 63.200 0.021 0.000 0.785 115 S HN 0.384 8.694 8.310 -0.000 0.000 0.495 116 L N 1.035 122.284 121.223 0.043 0.000 2.418 116 L HA 0.106 4.445 4.340 -0.002 0.000 0.218 116 L C 2.349 179.164 176.870 -0.093 0.000 1.125 116 L CA 0.160 54.987 54.840 -0.020 0.000 0.835 116 L CB -0.798 41.343 42.059 0.137 0.000 0.953 116 L HN 0.169 8.399 8.230 -0.000 0.000 0.454 117 V N 0.851 120.800 119.914 0.059 0.000 2.363 117 V HA -0.351 3.768 4.120 -0.002 0.000 0.254 117 V C 2.501 178.583 176.094 -0.020 0.000 1.074 117 V CA 2.315 64.669 62.300 0.090 0.000 1.069 117 V CB -0.731 31.143 31.823 0.085 0.000 0.659 117 V HN 0.696 8.886 8.190 -0.000 0.000 0.455 118 S N 0.009 115.668 115.700 -0.068 0.000 2.641 118 S HA -0.001 4.468 4.470 -0.002 0.000 0.239 118 S C 1.260 175.780 174.600 -0.134 0.000 0.972 118 S CA 1.249 59.403 58.200 -0.076 0.000 0.954 118 S CB -0.613 62.549 63.200 -0.062 0.000 0.767 118 S HN 0.862 9.172 8.310 -0.000 0.000 0.539 119 I N -6.152 114.266 120.570 -0.253 0.000 4.620 119 I HA 0.441 4.610 4.170 -0.002 0.000 0.347 119 I C 0.137 176.012 176.117 -0.404 0.000 1.302 119 I CA -0.344 60.744 61.300 -0.353 0.000 1.277 119 I CB 0.172 37.886 38.000 -0.476 0.000 1.566 119 I HN 0.070 8.280 8.210 -0.000 0.000 0.547 120 F N 2.280 122.226 119.950 -0.007 0.000 2.532 120 F HA 0.622 5.147 4.527 -0.002 0.000 0.276 120 F C 1.986 177.780 175.800 -0.010 0.000 0.911 120 F CA 0.895 58.888 58.000 -0.011 0.000 1.196 120 F CB -0.302 38.692 39.000 -0.010 0.000 1.087 120 F HN 0.115 8.415 8.300 -0.000 0.000 0.775 121 G N 0.067 108.996 108.800 0.216 0.000 2.367 121 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.181 121 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.181 121 G C -0.292 174.684 174.900 0.125 0.000 1.000 121 G CA 0.033 45.207 45.100 0.123 0.000 0.693 121 G HN 0.657 8.947 8.290 -0.000 0.000 0.480 122 N N -1.475 117.345 118.700 0.201 0.000 3.387 122 N HA 0.473 5.212 4.740 -0.002 0.000 0.294 122 N C -0.716 174.896 175.510 0.170 0.000 1.519 122 N CA -1.078 52.049 53.050 0.129 0.000 0.875 122 N CB 0.039 38.554 38.487 0.047 0.000 1.657 122 N HN 0.169 8.549 8.380 -0.000 0.000 0.527 123 R N 0.374 120.904 120.500 0.050 0.000 3.070 123 R HA 0.411 4.750 4.340 -0.002 0.000 0.252 123 R C -0.230 175.970 176.300 -0.168 0.000 1.370 123 R CA -0.855 55.248 56.100 0.005 0.000 1.482 123 R CB 0.164 30.479 30.300 0.026 0.000 1.220 123 R HN 0.248 8.518 8.270 -0.000 0.000 0.622 124 R N 1.079 121.290 120.500 -0.481 0.000 2.802 124 R HA -0.087 4.252 4.340 -0.002 0.000 0.264 124 R C 0.534 176.656 176.300 -0.297 0.000 0.996 124 R CA -0.067 55.726 56.100 -0.513 0.000 1.123 124 R CB 0.363 30.106 30.300 -0.929 0.000 0.996 124 R HN 0.452 8.722 8.270 -0.000 0.000 0.444 125 L N 2.347 123.435 121.223 -0.226 0.000 2.525 125 L HA -0.054 4.285 4.340 -0.002 0.000 0.278 125 L C 1.069 177.853 176.870 -0.142 0.000 1.218 125 L CA 0.722 55.479 54.840 -0.139 0.000 0.878 125 L CB 0.346 42.315 42.059 -0.149 0.000 1.127 125 L HN 0.364 8.594 8.230 -0.000 0.000 0.492 126 K N 3.438 123.808 120.400 -0.050 0.000 2.285 126 K HA 0.023 4.342 4.320 -0.002 0.000 0.255 126 K C -0.040 176.498 176.600 -0.103 0.000 1.000 126 K CA -0.071 56.207 56.287 -0.014 0.000 0.887 126 K CB 0.363 32.916 32.500 0.088 0.000 0.997 126 K HN 0.509 8.759 8.250 -0.000 0.000 0.510 127 R N 1.601 122.071 120.500 -0.049 0.000 2.254 127 R HA 0.271 4.610 4.340 -0.002 0.000 0.318 127 R C -0.860 175.464 176.300 0.039 0.000 1.031 127 R CA -0.212 55.825 56.100 -0.105 0.000 0.905 127 R CB 0.293 30.572 30.300 -0.034 0.000 1.050 127 R HN 0.480 8.750 8.270 -0.000 0.000 0.456 128 F N 0.217 120.193 119.950 0.043 0.000 3.090 128 F HA 0.672 5.199 4.527 0.000 0.000 0.324 128 F C -1.695 174.179 175.800 0.123 0.000 1.189 128 F CA -1.016 57.026 58.000 0.071 0.000 0.907 128 F CB 0.921 39.956 39.000 0.059 0.000 1.445 128 F HN 0.477 8.777 8.300 -0.000 0.000 0.500 129 S N 0.915 117.032 115.700 0.694 0.000 2.543 129 S HA 0.771 5.240 4.470 -0.002 0.000 0.274 129 S C -1.295 173.512 174.600 0.344 0.000 1.149 129 S CA -0.472 58.058 58.200 0.549 0.000 0.866 129 S CB 1.642 65.052 63.200 0.350 0.000 1.111 129 S HN 1.648 9.958 8.310 -0.000 0.000 0.457 130 M N 0.473 120.229 119.600 0.261 0.000 2.333 130 M HA 0.457 4.936 4.480 -0.002 0.000 0.286 130 M C -1.718 174.616 176.300 0.057 0.000 1.113 130 M CA -0.914 54.433 55.300 0.078 0.000 0.959 130 M CB 1.576 34.125 32.600 -0.085 0.000 1.776 130 M HN 0.308 8.598 8.290 -0.000 0.000 0.492 131 V N 3.485 123.429 119.914 0.050 0.000 1.935 131 V HA 0.090 4.209 4.120 -0.002 0.000 0.262 131 V C 0.557 176.665 176.094 0.024 0.000 1.726 131 V CA -0.345 61.996 62.300 0.068 0.000 1.656 131 V CB -0.860 31.003 31.823 0.066 0.000 1.532 131 V HN 0.662 8.852 8.190 -0.000 0.000 0.509 132 V N 3.015 122.876 119.914 -0.088 0.000 2.694 132 V HA 0.195 4.314 4.120 -0.002 0.000 0.306 132 V C 0.186 176.344 176.094 0.107 0.000 1.054 132 V CA 0.381 62.583 62.300 -0.163 0.000 1.161 132 V CB 0.583 32.000 31.823 -0.677 0.000 0.916 132 V HN 0.948 9.138 8.190 -0.000 0.000 0.490 133 Q N 3.160 123.028 119.800 0.112 0.000 2.545 133 Q HA 0.266 4.605 4.340 -0.002 0.000 0.273 133 Q C -0.299 175.763 176.000 0.102 0.000 0.975 133 Q CA -0.163 55.738 55.803 0.162 0.000 0.876 133 Q CB 1.690 30.503 28.738 0.124 0.000 1.472 133 Q HN 0.665 8.935 8.270 -0.000 0.000 0.389 134 D N 1.509 121.969 120.400 0.100 0.000 2.978 134 D HA -0.204 4.435 4.640 -0.002 0.000 0.205 134 D C 0.722 177.064 176.300 0.070 0.000 1.093 134 D CA 3.254 57.294 54.000 0.067 0.000 1.006 134 D CB -1.166 39.661 40.800 0.045 0.000 1.116 134 D HN 1.465 9.835 8.370 -0.000 0.000 0.419 135 G N -1.058 107.802 108.800 0.101 0.000 2.175 135 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.244 135 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.244 135 G C 0.330 175.259 174.900 0.048 0.000 0.982 135 G CA 0.238 45.392 45.100 0.090 0.000 0.641 135 G HN 0.604 8.894 8.290 -0.000 0.000 0.527 136 I N 0.767 121.358 120.570 0.034 0.000 2.582 136 I HA 0.423 4.592 4.170 -0.002 0.000 0.292 136 I C 0.600 176.712 176.117 -0.008 0.000 1.066 136 I CA -1.415 59.890 61.300 0.008 0.000 1.053 136 I CB 2.277 40.283 38.000 0.009 0.000 1.241 136 I HN -0.126 8.084 8.210 -0.000 0.000 0.421 137 V N 6.340 126.235 119.914 -0.032 0.000 2.673 137 V HA 0.060 4.179 4.120 -0.002 0.000 0.303 137 V C 1.067 177.143 176.094 -0.030 0.000 1.046 137 V CA 0.264 62.534 62.300 -0.050 0.000 1.126 137 V CB 0.674 32.451 31.823 -0.076 0.000 0.934 137 V HN 0.780 8.970 8.190 -0.000 0.000 0.487 138 K N 2.448 122.835 120.400 -0.022 0.000 2.325 138 K HA 0.393 4.712 4.320 -0.002 0.000 0.203 138 K C 0.501 177.093 176.600 -0.013 0.000 1.128 138 K CA 0.785 57.067 56.287 -0.009 0.000 0.931 138 K CB 0.948 33.453 32.500 0.008 0.000 1.125 138 K HN 0.732 8.982 8.250 -0.000 0.000 0.487 139 A N 1.139 123.951 122.820 -0.013 0.000 2.337 139 A HA 0.670 4.989 4.320 -0.002 0.000 0.331 139 A C -0.948 176.614 177.584 -0.037 0.000 1.137 139 A CA -0.444 51.587 52.037 -0.010 0.000 0.807 139 A CB 1.218 20.227 19.000 0.015 0.000 1.250 139 A HN 0.190 8.340 8.150 -0.000 0.000 0.468 140 L N 1.437 122.636 121.223 -0.040 0.000 2.613 140 L HA 0.339 4.678 4.340 -0.002 0.000 0.275 140 L C -0.914 175.933 176.870 -0.039 0.000 1.453 140 L CA -0.237 54.548 54.840 -0.091 0.000 0.725 140 L CB 0.300 42.286 42.059 -0.121 0.000 1.013 140 L HN 0.596 8.826 8.230 -0.000 0.000 0.520 141 N N 1.135 119.853 118.700 0.030 0.000 2.399 141 N HA 0.161 4.900 4.740 -0.002 0.000 0.284 141 N C -0.887 174.703 175.510 0.133 0.000 1.283 141 N CA 0.353 53.452 53.050 0.082 0.000 0.972 141 N CB 0.533 39.092 38.487 0.120 0.000 1.328 141 N HN 0.204 8.584 8.380 -0.000 0.000 0.486 142 V N 2.471 122.441 119.914 0.093 0.000 2.378 142 V HA 0.206 4.325 4.120 -0.002 0.000 0.288 142 V C 0.092 176.254 176.094 0.113 0.000 1.016 142 V CA -0.936 61.449 62.300 0.142 0.000 0.840 142 V CB 1.510 33.378 31.823 0.075 0.000 0.994 142 V HN 0.374 8.564 8.190 -0.000 0.000 0.431 143 E N 6.356 126.636 120.200 0.133 0.000 2.220 143 E HA 0.284 4.633 4.350 -0.002 0.000 0.272 143 E C -2.240 174.407 176.600 0.078 0.000 1.099 143 E CA -1.169 55.288 56.400 0.095 0.000 0.907 143 E CB 0.162 29.919 29.700 0.094 0.000 1.022 143 E HN 0.505 8.865 8.360 -0.000 0.000 0.428 144 P HA -0.090 4.330 4.420 -0.000 0.000 0.270 144 P C -0.818 176.512 177.300 0.051 0.000 1.216 144 P CA -0.232 62.897 63.100 0.048 0.000 0.788 144 P CB 0.357 32.079 31.700 0.038 0.000 0.883 145 D N 0.037 120.464 120.400 0.045 0.000 2.793 145 D HA -0.053 4.586 4.640 -0.002 0.000 0.230 145 D C 0.533 176.862 176.300 0.049 0.000 1.139 145 D CA 0.368 54.397 54.000 0.047 0.000 0.838 145 D CB -0.563 40.261 40.800 0.041 0.000 1.149 145 D HN 0.410 8.780 8.370 -0.000 0.000 0.526 146 G N 2.632 111.466 108.800 0.056 0.000 2.299 146 G HA2 0.308 4.267 3.960 -0.002 0.000 0.256 146 G HA3 0.308 4.267 3.960 -0.002 0.000 0.256 146 G C -0.076 174.854 174.900 0.051 0.000 1.259 146 G CA -0.360 44.775 45.100 0.057 0.000 0.943 146 G HN 0.528 8.818 8.290 -0.000 0.000 0.479 147 T N 1.589 116.170 114.554 0.046 0.000 2.767 147 T HA 0.480 4.829 4.350 -0.002 0.000 0.284 147 T C 1.278 176.002 174.700 0.040 0.000 0.973 147 T CA 0.886 63.010 62.100 0.040 0.000 0.996 147 T CB 1.212 70.100 68.868 0.034 0.000 0.927 147 T HN 1.445 9.685 8.240 -0.000 0.000 0.456 148 G N 3.796 112.618 108.800 0.038 0.000 2.337 148 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.290 148 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.290 148 G C 0.635 175.562 174.900 0.044 0.000 1.003 148 G CA 0.588 45.710 45.100 0.037 0.000 0.825 148 G HN 1.692 9.982 8.290 -0.000 0.000 0.509 149 L N -4.455 116.800 121.223 0.053 0.000 3.854 149 L HA -0.173 4.166 4.340 -0.002 0.000 0.460 149 L C 0.311 177.218 176.870 0.063 0.000 1.228 149 L CA 0.645 55.524 54.840 0.065 0.000 0.760 149 L CB -2.926 39.177 42.059 0.074 0.000 1.597 149 L HN 0.200 8.430 8.230 -0.000 0.000 0.852 150 T N 0.425 115.013 114.554 0.056 0.000 2.866 150 T HA 0.224 4.573 4.350 -0.002 0.000 0.293 150 T C 0.742 175.479 174.700 0.062 0.000 1.005 150 T CA 0.367 62.498 62.100 0.052 0.000 1.162 150 T CB 0.066 68.961 68.868 0.046 0.000 0.968 150 T HN 0.575 8.815 8.240 -0.000 0.000 0.530 151 c N 3.743 122.377 118.600 0.057 0.000 2.388 151 c HA 0.469 5.038 4.570 -0.002 0.000 0.362 151 c C 1.088 175.211 174.090 0.055 0.000 1.266 151 c CA -0.919 55.449 56.329 0.064 0.000 2.028 151 c CB -0.059 42.484 42.510 0.056 0.000 2.440 151 c HN 1.157 9.387 8.230 -0.000 0.000 0.547 152 S N 0.712 116.451 115.700 0.064 0.000 3.484 152 S HA -0.192 4.277 4.470 -0.002 0.000 0.384 152 S C -0.230 174.397 174.600 0.045 0.000 0.932 152 S CA 0.648 58.880 58.200 0.053 0.000 1.293 152 S CB -2.002 61.219 63.200 0.035 0.000 0.919 152 S HN 1.218 9.528 8.310 -0.000 0.000 0.540 153 L N -2.441 118.813 121.223 0.053 0.000 2.912 153 L HA 0.923 5.262 4.340 -0.002 0.000 0.240 153 L C 0.495 177.394 176.870 0.047 0.000 1.262 153 L CA -0.006 54.861 54.840 0.046 0.000 1.058 153 L CB -0.727 41.361 42.059 0.049 0.000 1.383 153 L HN 0.850 9.080 8.230 -0.000 0.000 0.512 154 A N -0.944 121.905 122.820 0.047 0.000 2.606 154 A HA 0.881 5.200 4.320 -0.002 0.000 0.293 154 A C -2.844 174.761 177.584 0.034 0.000 1.082 154 A CA -1.088 50.977 52.037 0.047 0.000 0.685 154 A CB 0.611 19.652 19.000 0.068 0.000 1.284 154 A HN 0.083 8.233 8.150 -0.000 0.000 0.408 155 P HA 0.123 4.543 4.420 -0.000 0.000 0.265 155 P C -0.250 177.052 177.300 0.003 0.000 1.222 155 P CA -0.055 63.051 63.100 0.011 0.000 0.767 155 P CB 0.108 31.815 31.700 0.010 0.000 0.801 156 N N 3.635 122.325 118.700 -0.016 0.000 2.151 156 N HA -0.144 4.595 4.740 -0.002 0.000 0.265 156 N C 1.475 176.945 175.510 -0.067 0.000 1.254 156 N CA 0.184 53.202 53.050 -0.054 0.000 0.823 156 N CB 0.260 38.703 38.487 -0.074 0.000 1.061 156 N HN 0.172 8.552 8.380 -0.000 0.000 0.472 157 I N 3.952 124.454 120.570 -0.113 0.000 2.130 157 I HA -0.388 3.781 4.170 -0.002 0.000 0.241 157 I C 2.008 178.084 176.117 -0.069 0.000 1.023 157 I CA 1.575 62.818 61.300 -0.095 0.000 1.293 157 I CB -0.968 36.877 38.000 -0.259 0.000 1.001 157 I HN 0.646 8.856 8.210 -0.000 0.000 0.407 158 I N 1.006 121.515 120.570 -0.101 0.000 2.700 158 I HA -0.280 3.889 4.170 -0.002 0.000 0.261 158 I C 2.643 178.737 176.117 -0.038 0.000 1.219 158 I CA 1.258 62.519 61.300 -0.067 0.000 1.463 158 I CB -0.583 37.370 38.000 -0.078 0.000 1.092 158 I HN 0.356 8.566 8.210 -0.000 0.000 0.452 159 S N 1.717 117.396 115.700 -0.035 0.000 2.399 159 S HA -0.261 4.208 4.470 -0.002 0.000 0.235 159 S C 0.790 175.384 174.600 -0.011 0.000 1.063 159 S CA 1.306 59.494 58.200 -0.020 0.000 1.070 159 S CB -0.591 62.602 63.200 -0.013 0.000 0.904 159 S HN 0.642 8.952 8.310 -0.000 0.000 0.456 160 Q N 0.522 120.318 119.800 -0.006 0.000 2.309 160 Q HA 0.866 5.205 4.340 -0.002 0.000 0.270 160 Q C -0.860 175.142 176.000 0.003 0.000 1.023 160 Q CA -0.518 55.285 55.803 -0.000 0.000 0.758 160 Q CB 1.598 30.339 28.738 0.005 0.000 1.247 160 Q HN 0.473 8.743 8.270 -0.000 0.000 0.455 161 L N 0.000 121.224 121.223 0.002 0.000 2.949 161 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 161 L CA 0.000 54.845 54.840 0.008 0.000 0.813 161 L CB 0.000 42.060 42.059 0.002 0.000 0.961 161 L HN 0.000 8.230 8.230 -0.000 0.000 0.502