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 2jqv_1_A DATA FIRST_RESID 1 DATA SEQUENCE STSSDPQSHN VFVYGSILEP AVAAVILDRT ADTVPAVLHG YHRYKLKGLP DATA SEQUENCE YPCIVSSDSG KVNGKVITGV SDAELNNFDV IEGNDYERVT VEVVRMDNSE DATA SEQUENCE KVKVETYVWV NKDDPRMYGE WDFEEWRVVH AEKFVETFRK MLEWNKNPNG DATA SEQUENCE KSMEEAVGSL LSSGD 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 S HA 0.000 4.475 4.470 0.009 0.000 0.327 1 S C 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 T N 3.471 118.032 114.554 0.011 0.000 2.775 2 T HA 0.215 4.573 4.350 0.013 0.000 0.287 2 T C -1.106 173.604 174.700 0.016 0.000 0.909 2 T CA 1.090 63.197 62.100 0.013 0.000 1.081 2 T CB 0.231 69.105 68.868 0.010 0.000 0.891 2 T HN -0.008 8.238 8.240 0.010 0.000 0.544 3 S N 5.460 121.172 115.700 0.019 0.000 2.566 3 S HA 0.217 4.700 4.470 0.022 0.000 0.273 3 S C -1.389 173.228 174.600 0.029 0.000 1.157 3 S CA -0.698 57.515 58.200 0.022 0.000 0.938 3 S CB 2.380 65.592 63.200 0.020 0.000 1.087 3 S HN -0.082 8.240 8.310 0.020 0.000 0.474 4 S N 2.642 118.362 115.700 0.034 0.000 2.565 4 S HA -0.013 4.486 4.470 0.047 0.000 0.276 4 S C -0.580 174.046 174.600 0.043 0.000 1.326 4 S CA -0.119 58.108 58.200 0.044 0.000 1.045 4 S CB 0.920 64.150 63.200 0.050 0.000 0.918 4 S HN 0.040 8.369 8.310 0.031 0.000 0.505 5 D N 3.212 123.644 120.400 0.052 0.000 2.440 5 D HA 0.386 5.048 4.640 0.036 0.000 0.258 5 D C -1.249 175.080 176.300 0.048 0.000 1.092 5 D CA -1.099 52.929 54.000 0.047 0.000 1.016 5 D CB 0.123 40.953 40.800 0.050 0.000 1.141 5 D HN -0.138 8.270 8.370 0.063 0.000 0.552 6 P HA -0.118 4.312 4.420 0.016 0.000 0.280 6 P C -0.962 176.345 177.300 0.012 0.000 1.278 6 P CA 0.225 63.337 63.100 0.019 0.000 0.787 6 P CB 0.812 32.518 31.700 0.010 0.000 1.163 7 Q N -2.719 117.064 119.800 -0.030 0.000 2.418 7 Q HA -0.277 3.990 4.340 -0.122 0.000 0.340 7 Q C -1.411 174.475 176.000 -0.190 0.000 1.428 7 Q CA -0.006 55.732 55.803 -0.109 0.000 0.874 7 Q CB -0.323 28.364 28.738 -0.086 0.000 1.094 7 Q HN 0.110 8.364 8.270 -0.027 0.000 0.334 8 S N 1.862 117.474 115.700 -0.146 0.000 2.565 8 S HA 0.106 4.713 4.470 0.036 -0.115 0.274 8 S C -0.264 174.201 174.600 -0.225 0.000 1.309 8 S CA 0.117 58.267 58.200 -0.083 0.000 1.043 8 S CB 0.795 63.987 63.200 -0.013 0.000 0.939 8 S HN -0.093 8.154 8.310 -0.106 0.000 0.504 9 H N 3.689 122.771 119.070 0.021 0.000 2.533 9 H HA 0.170 4.728 4.556 0.003 0.000 0.343 9 H C -1.314 174.010 175.328 -0.007 0.000 1.160 9 H CA -0.299 55.753 56.048 0.007 0.000 1.218 9 H CB 2.660 32.431 29.762 0.015 0.000 1.566 9 H HN 0.872 9.159 8.280 0.214 0.122 0.522 10 N N 2.013 120.768 118.700 0.091 0.000 2.399 10 N HA 0.533 5.513 4.740 0.025 -0.224 0.280 10 N C -2.074 173.448 175.510 0.021 0.000 1.008 10 N CA -0.694 52.378 53.050 0.037 0.000 0.894 10 N CB 2.539 41.041 38.487 0.025 0.000 1.273 10 N HN 0.388 8.826 8.380 0.097 0.000 0.486 11 V N 4.281 124.179 119.914 -0.027 0.000 2.525 11 V HA 0.718 5.053 4.120 -0.006 -0.219 0.299 11 V C -2.416 173.679 176.094 0.002 0.000 1.034 11 V CA -2.437 59.837 62.300 -0.044 0.000 0.863 11 V CB 3.017 34.747 31.823 -0.155 0.000 0.999 11 V HN 0.634 8.686 8.190 -0.050 0.107 0.423 12 F N 10.946 130.857 119.950 -0.066 0.000 2.472 12 F HA 0.285 4.946 4.527 -0.023 -0.149 0.364 12 F C -2.085 173.724 175.800 0.014 0.000 1.090 12 F CA -0.421 57.561 58.000 -0.031 0.000 1.188 12 F CB 1.161 40.132 39.000 -0.049 0.000 1.105 12 F HN 0.990 9.294 8.300 0.174 0.101 0.536 13 V N 8.603 128.285 119.914 -0.388 0.000 2.715 13 V HA 0.315 4.435 4.120 0.000 0.000 0.310 13 V C -2.760 173.162 176.094 -0.287 0.000 1.054 13 V CA -2.484 59.697 62.300 -0.200 0.000 0.928 13 V CB 4.609 36.354 31.823 -0.130 0.000 1.007 13 V HN 0.749 8.592 8.190 -0.578 0.000 0.437 14 Y N 6.745 126.943 120.300 -0.170 0.000 2.363 14 Y HA 0.189 4.620 4.550 -0.197 0.000 0.325 14 Y C -0.602 175.299 175.900 0.001 0.000 0.984 14 Y CA -1.135 56.902 58.100 -0.104 0.000 1.248 14 Y CB 0.926 39.397 38.460 0.019 0.000 1.116 14 Y HN 0.297 8.653 8.280 0.127 0.000 0.470 15 G N 7.358 115.992 108.800 -0.276 0.000 4.365 15 G HA2 -0.509 3.317 3.960 -0.222 0.000 0.214 15 G HA3 -0.509 3.308 3.960 -0.238 0.000 0.214 15 G C 0.731 175.575 174.900 -0.093 0.000 1.450 15 G CA 0.808 45.777 45.100 -0.219 0.000 0.937 15 G HN 0.310 8.427 8.290 -0.287 0.000 0.625 16 S N 3.386 119.097 115.700 0.019 0.000 2.427 16 S HA -0.315 4.213 4.470 0.097 0.000 0.231 16 S C 0.851 175.484 174.600 0.056 0.000 1.045 16 S CA 3.518 61.772 58.200 0.089 0.000 1.154 16 S CB 0.290 63.580 63.200 0.149 0.000 1.093 16 S HN -0.439 7.868 8.310 0.090 0.057 0.422 17 I N -1.855 118.752 120.570 0.062 0.000 2.517 17 I HA 0.049 4.270 4.170 0.085 0.000 0.289 17 I C -1.269 174.866 176.117 0.030 0.000 1.149 17 I CA -0.563 60.785 61.300 0.081 0.000 1.189 17 I CB -1.608 36.497 38.000 0.175 0.000 1.641 17 I HN -0.052 8.185 8.210 0.045 0.000 0.560 18 L N 0.067 121.304 121.223 0.023 0.000 2.910 18 L HA 0.163 4.491 4.340 -0.020 0.000 0.252 18 L C -1.008 175.896 176.870 0.058 0.000 1.195 18 L CA -0.963 53.879 54.840 0.002 0.000 1.003 18 L CB -0.030 42.003 42.059 -0.044 0.000 1.328 18 L HN -0.593 7.601 8.230 0.036 0.058 0.540 19 E N -3.123 117.131 120.200 0.092 0.000 2.356 19 E HA 0.353 4.789 4.350 0.143 0.000 0.275 19 E C -1.796 174.861 176.600 0.095 0.000 0.904 19 E CA -3.375 53.105 56.400 0.133 0.000 0.757 19 E CB 1.145 30.962 29.700 0.194 0.000 1.232 19 E HN -0.820 7.485 8.360 0.074 0.100 0.442 20 P HA -0.197 4.266 4.420 0.072 0.000 0.215 20 P C 0.731 178.067 177.300 0.060 0.000 1.153 20 P CA 2.551 65.698 63.100 0.078 0.000 0.853 20 P CB 0.206 31.957 31.700 0.086 0.000 0.788 21 A N -1.112 121.738 122.820 0.050 0.000 1.883 21 A HA -0.348 3.987 4.320 0.025 0.000 0.217 21 A C 2.039 179.633 177.584 0.016 0.000 1.186 21 A CA 3.080 55.131 52.037 0.023 0.000 0.624 21 A CB -0.874 18.124 19.000 -0.004 0.000 0.822 21 A HN 0.321 8.508 8.150 0.061 0.000 0.444 22 V N -0.206 119.721 119.914 0.022 0.000 2.307 22 V HA -0.459 3.663 4.120 0.003 0.000 0.245 22 V C 1.726 177.842 176.094 0.035 0.000 1.045 22 V CA 3.376 65.689 62.300 0.022 0.000 1.024 22 V CB -0.489 31.355 31.823 0.035 0.000 0.651 22 V HN -0.525 7.682 8.190 0.028 0.000 0.449 23 A N -1.124 121.735 122.820 0.066 0.000 1.933 23 A HA -0.340 4.057 4.320 0.129 0.000 0.218 23 A C 1.821 179.433 177.584 0.046 0.000 1.175 23 A CA 3.277 55.368 52.037 0.091 0.000 0.628 23 A CB -1.068 17.997 19.000 0.109 0.000 0.814 23 A HN -0.309 7.882 8.150 0.068 0.000 0.444 24 A N -2.505 120.335 122.820 0.033 0.000 1.968 24 A HA -0.178 4.238 4.320 0.024 -0.082 0.217 24 A C 1.344 178.924 177.584 -0.005 0.000 1.169 24 A CA 2.589 54.637 52.037 0.019 0.000 0.638 24 A CB -0.129 18.885 19.000 0.024 0.000 0.812 24 A HN -0.062 8.096 8.150 0.039 0.016 0.446 25 V N -5.948 113.957 119.914 -0.015 0.000 2.788 25 V HA -0.194 3.909 4.120 -0.029 0.000 0.251 25 V C 0.958 177.011 176.094 -0.068 0.000 1.068 25 V CA 2.501 64.781 62.300 -0.034 0.000 1.090 25 V CB 0.008 31.813 31.823 -0.030 0.000 0.710 25 V HN -0.503 7.588 8.190 -0.005 0.097 0.467 26 I N -0.856 119.657 120.570 -0.095 0.000 2.233 26 I HA -0.376 3.680 4.170 -0.190 0.000 0.243 26 I C 0.602 176.586 176.117 -0.222 0.000 1.093 26 I CA 2.118 63.295 61.300 -0.206 0.000 1.380 26 I CB 1.017 38.806 38.000 -0.350 0.000 1.067 26 I HN -0.159 8.015 8.210 -0.061 0.000 0.413 27 L N -4.979 116.158 121.223 -0.143 0.000 2.265 27 L HA -0.024 4.227 4.340 -0.148 0.000 0.195 27 L C 0.574 177.415 176.870 -0.049 0.000 1.083 27 L CA 1.134 55.915 54.840 -0.098 0.000 0.798 27 L CB 1.037 43.088 42.059 -0.014 0.000 0.989 27 L HN -0.333 7.844 8.230 -0.088 0.000 0.472 28 D N -5.607 114.779 120.400 -0.024 0.000 4.220 28 D HA -0.064 4.575 4.640 -0.014 -0.007 0.292 28 D C -1.172 175.132 176.300 0.007 0.000 0.392 28 D CA 0.319 54.313 54.000 -0.009 0.000 0.705 28 D CB 0.384 41.182 40.800 -0.003 0.000 1.582 28 D HN -0.652 7.707 8.370 -0.019 0.000 0.126 29 R N -1.037 119.473 120.500 0.018 0.000 2.837 29 R HA 0.253 4.609 4.340 0.026 0.000 0.271 29 R C -1.746 174.580 176.300 0.043 0.000 0.993 29 R CA -1.449 54.668 56.100 0.030 0.000 0.931 29 R CB 2.770 33.090 30.300 0.033 0.000 1.206 29 R HN -0.059 8.221 8.270 0.018 0.000 0.474 30 T N 4.185 118.766 114.554 0.046 0.000 2.752 30 T HA -0.107 4.279 4.350 0.061 0.000 0.295 30 T C -0.805 173.934 174.700 0.065 0.000 0.923 30 T CA 1.086 63.219 62.100 0.056 0.000 1.112 30 T CB 0.125 69.024 68.868 0.051 0.000 0.884 30 T HN 0.130 8.394 8.240 0.040 0.000 0.525 31 A N 6.675 129.546 122.820 0.085 0.000 2.302 31 A HA 0.050 4.419 4.320 0.081 0.000 0.285 31 A C -1.120 176.505 177.584 0.067 0.000 1.105 31 A CA -0.764 51.327 52.037 0.091 0.000 0.816 31 A CB 1.526 20.610 19.000 0.141 0.000 1.067 31 A HN 0.253 8.461 8.150 0.097 0.000 0.489 32 D N 1.947 122.378 120.400 0.052 0.000 2.274 32 D HA 0.230 4.891 4.640 0.035 0.000 0.239 32 D C -0.771 175.543 176.300 0.023 0.000 1.104 32 D CA -0.139 53.882 54.000 0.035 0.000 0.840 32 D CB 2.093 42.911 40.800 0.030 0.000 1.100 32 D HN 0.199 8.602 8.370 0.055 0.000 0.477 33 T N 0.644 115.206 114.554 0.013 0.000 2.909 33 T HA 0.738 5.325 4.350 -0.013 -0.245 0.286 33 T C -0.342 174.355 174.700 -0.005 0.000 1.002 33 T CA -1.442 60.654 62.100 -0.007 0.000 1.074 33 T CB 1.344 70.198 68.868 -0.024 0.000 0.984 33 T HN 0.250 8.501 8.240 0.018 0.000 0.495 34 V N 1.641 121.552 119.914 -0.005 0.000 2.540 34 V HA 0.451 4.574 4.120 0.005 0.000 0.302 34 V C -2.115 173.985 176.094 0.009 0.000 1.035 34 V CA -3.666 58.637 62.300 0.006 0.000 0.873 34 V CB 3.329 35.163 31.823 0.018 0.000 0.992 34 V HN 0.919 8.993 8.190 -0.011 0.110 0.428 35 P HA 0.188 4.783 4.420 0.015 -0.166 0.271 35 P C -1.573 175.769 177.300 0.069 0.000 1.226 35 P CA -0.272 62.845 63.100 0.029 0.000 0.765 35 P CB -0.524 31.191 31.700 0.024 0.000 0.835 36 A N 3.388 126.281 122.820 0.121 0.000 2.587 36 A HA 0.862 5.505 4.320 0.134 -0.243 0.293 36 A C -2.835 174.932 177.584 0.305 0.000 1.087 36 A CA -1.132 51.016 52.037 0.186 0.000 0.692 36 A CB 4.573 23.696 19.000 0.205 0.000 1.291 36 A HN 0.719 8.827 8.150 0.113 0.109 0.407 37 V N 0.637 120.680 119.914 0.214 0.000 2.487 37 V HA 0.816 5.280 4.120 0.317 -0.155 0.298 37 V C -2.493 173.584 176.094 -0.028 0.000 1.028 37 V CA -3.208 59.197 62.300 0.174 0.000 0.860 37 V CB 3.656 35.551 31.823 0.120 0.000 0.991 37 V HN 0.703 8.875 8.190 0.151 0.108 0.427 38 L N 9.630 130.690 121.223 -0.272 0.000 2.302 38 L HA 0.401 4.428 4.340 -0.521 0.000 0.285 38 L C -1.912 174.804 176.870 -0.257 0.000 1.090 38 L CA -2.353 52.177 54.840 -0.516 0.000 0.866 38 L CB -0.238 41.185 42.059 -1.059 0.000 1.244 38 L HN 1.077 9.088 8.230 -0.195 0.102 0.435 39 H N 4.719 123.731 119.070 -0.097 0.000 2.803 39 H HA -0.096 4.538 4.556 -0.060 -0.114 0.330 39 H C 0.433 175.748 175.328 -0.022 0.000 1.057 39 H CA -0.323 55.693 56.048 -0.054 0.000 1.458 39 H CB 0.211 29.950 29.762 -0.038 0.000 1.470 39 H HN -0.332 7.715 8.280 -0.388 0.000 0.560 40 G N 2.995 111.842 108.800 0.078 0.000 2.255 40 G HA2 -0.281 3.843 3.960 0.011 0.000 0.196 40 G HA3 -0.281 3.707 3.960 0.046 0.000 0.196 40 G C -2.454 172.386 174.900 -0.100 0.000 0.998 40 G CA 0.044 45.157 45.100 0.021 0.000 0.656 40 G HN 0.881 9.210 8.290 0.065 0.000 0.490 41 Y N -0.834 119.420 120.300 -0.076 0.000 2.570 41 Y HA 0.792 5.556 4.550 0.020 -0.202 0.345 41 Y C -1.950 173.915 175.900 -0.059 0.000 1.014 41 Y CA -1.525 56.544 58.100 -0.051 0.000 1.063 41 Y CB 4.515 42.913 38.460 -0.103 0.000 1.272 41 Y HN -1.073 7.206 8.280 0.087 0.053 0.477 42 H N -0.097 118.963 119.070 -0.018 0.000 2.589 42 H HA 0.382 4.827 4.556 -0.185 0.000 0.351 42 H C -1.624 173.375 175.328 -0.548 0.000 1.074 42 H CA -1.604 54.290 56.048 -0.257 0.000 1.203 42 H CB 3.758 33.355 29.762 -0.275 0.000 1.558 42 H HN -0.049 8.380 8.280 0.247 0.000 0.522 43 R N 6.327 126.606 120.500 -0.367 0.000 2.349 43 R HA 0.616 4.915 4.340 -0.392 -0.195 0.299 43 R C -1.595 174.417 176.300 -0.480 0.000 1.027 43 R CA -1.881 53.944 56.100 -0.459 0.000 0.958 43 R CB 0.521 30.437 30.300 -0.640 0.000 1.047 43 R HN 0.289 8.339 8.270 -0.366 0.000 0.468 44 Y N 1.285 121.588 120.300 0.005 0.000 2.587 44 Y HA 0.211 4.798 4.550 0.063 0.000 0.337 44 Y C 0.645 176.537 175.900 -0.014 0.000 1.065 44 Y CA -1.157 56.951 58.100 0.014 0.000 1.126 44 Y CB 2.296 40.744 38.460 -0.020 0.000 1.279 44 Y HN 0.328 8.568 8.280 -0.066 0.000 0.489 45 K N 1.776 122.257 120.400 0.135 0.000 2.099 45 K HA -0.073 4.305 4.320 0.098 0.000 0.203 45 K C -0.974 175.618 176.600 -0.012 0.000 1.047 45 K CA 1.463 57.778 56.287 0.048 0.000 0.963 45 K CB 0.594 33.059 32.500 -0.058 0.000 0.759 45 K HN 0.556 8.902 8.250 0.161 0.000 0.451 46 L N -5.494 115.688 121.223 -0.069 0.000 3.546 46 L HA -0.297 3.956 4.340 -0.146 0.000 0.668 46 L C -1.682 175.109 176.870 -0.132 0.000 1.139 46 L CA 0.621 55.382 54.840 -0.132 0.000 1.122 46 L CB -0.667 41.267 42.059 -0.208 0.000 1.545 46 L HN 0.097 8.296 8.230 -0.051 0.000 0.851 47 K N -1.007 119.293 120.400 -0.165 0.000 2.315 47 K HA -0.145 4.105 4.320 -0.117 0.000 0.291 47 K C 0.016 176.551 176.600 -0.109 0.000 1.074 47 K CA 0.502 56.699 56.287 -0.151 0.000 0.936 47 K CB -0.872 31.494 32.500 -0.223 0.000 1.049 47 K HN 0.029 8.160 8.250 -0.198 0.000 0.471 48 G N 3.969 112.724 108.800 -0.076 0.000 2.797 48 G HA2 -0.140 3.796 3.960 -0.039 0.000 0.195 48 G HA3 -0.140 3.786 3.960 -0.056 0.000 0.195 48 G C -0.928 173.944 174.900 -0.046 0.000 1.026 48 G CA -0.303 44.765 45.100 -0.053 0.000 0.759 48 G HN -0.072 8.179 8.290 -0.064 0.000 0.475 49 L N 1.850 123.021 121.223 -0.087 0.000 2.375 49 L HA 0.436 4.755 4.340 -0.035 0.000 0.268 49 L C -2.154 174.639 176.870 -0.128 0.000 1.058 49 L CA -3.296 51.474 54.840 -0.116 0.000 0.803 49 L CB 0.059 41.953 42.059 -0.275 0.000 1.212 49 L HN -0.659 7.502 8.230 -0.115 0.000 0.451 50 P HA 0.074 4.406 4.420 -0.146 0.000 0.264 50 P C -1.692 175.407 177.300 -0.336 0.000 1.537 50 P CA -0.397 62.587 63.100 -0.194 0.000 1.189 50 P CB -1.557 30.061 31.700 -0.136 0.000 1.687 51 Y N -2.884 117.428 120.300 0.020 0.000 2.950 51 Y HA -0.393 4.167 4.550 0.017 0.000 0.214 51 Y C -2.556 173.403 175.900 0.099 0.000 1.153 51 Y CA -1.664 56.469 58.100 0.055 0.000 0.966 51 Y CB -2.947 35.562 38.460 0.081 0.000 1.195 51 Y HN -0.292 8.023 8.280 0.059 0.000 0.507 52 P HA 0.309 4.851 4.420 0.205 0.000 0.287 52 P C -1.573 175.712 177.300 -0.025 0.000 1.292 52 P CA -1.343 61.719 63.100 -0.064 0.000 0.879 52 P CB 2.618 33.834 31.700 -0.807 0.000 1.214 53 C N -4.044 115.282 119.300 0.043 0.000 3.293 53 C HA 0.315 4.913 4.460 0.231 0.000 0.362 53 C C -1.842 173.263 174.990 0.190 0.000 1.539 53 C CA -2.986 56.107 59.018 0.126 0.000 1.201 53 C CB 3.235 30.970 27.740 -0.008 0.000 1.770 53 C HN -0.303 8.001 8.230 0.123 0.000 0.440 54 I N -2.962 117.761 120.570 0.255 0.000 2.447 54 I HA 1.051 5.595 4.170 0.278 -0.207 0.287 54 I C -1.664 174.753 176.117 0.501 0.000 1.023 54 I CA -1.804 59.669 61.300 0.288 0.000 1.083 54 I CB 1.630 39.701 38.000 0.118 0.000 1.245 54 I HN 0.302 8.698 8.210 0.310 0.000 0.434 55 V N -0.443 119.853 119.914 0.637 0.000 3.202 55 V HA 0.449 4.971 4.120 0.671 0.000 0.306 55 V C -1.726 174.573 176.094 0.341 0.000 1.283 55 V CA -2.228 60.396 62.300 0.539 0.000 1.065 55 V CB 3.165 35.201 31.823 0.355 0.000 1.079 55 V HN -0.180 8.430 8.190 0.701 0.000 0.448 56 S N -2.930 112.832 115.700 0.103 0.000 3.025 56 S HA -0.254 4.187 4.470 -0.048 0.000 0.857 56 S C -0.648 173.744 174.600 -0.345 0.000 0.978 56 S CA 1.069 59.239 58.200 -0.049 0.000 1.339 56 S CB 0.575 63.823 63.200 0.080 0.000 0.955 56 S HN 0.393 8.789 8.310 0.144 0.000 0.248 57 S N 3.454 118.960 115.700 -0.323 0.000 3.919 57 S HA 0.060 4.357 4.470 -0.678 -0.233 0.245 57 S C 0.138 174.633 174.600 -0.176 0.000 1.344 57 S CA -0.781 57.196 58.200 -0.372 0.000 0.896 57 S CB -0.273 62.788 63.200 -0.230 0.000 1.557 57 S HN 0.315 8.507 8.310 -0.196 0.000 0.468 58 D N 4.412 124.726 120.400 -0.142 0.000 2.354 58 D HA 0.071 4.718 4.640 0.012 0.000 0.247 58 D C 0.254 176.560 176.300 0.009 0.000 1.138 58 D CA -0.751 53.250 54.000 0.001 0.000 0.958 58 D CB 2.136 43.016 40.800 0.133 0.000 1.144 58 D HN -0.339 7.839 8.370 -0.250 0.042 0.458 59 S N 0.858 116.584 115.700 0.044 0.000 2.603 59 S HA -0.008 4.473 4.470 0.018 0.000 0.220 59 S C 0.432 175.049 174.600 0.028 0.000 0.967 59 S CA 0.863 59.082 58.200 0.031 0.000 0.920 59 S CB -0.092 63.126 63.200 0.029 0.000 0.773 59 S HN 0.217 8.568 8.310 0.070 0.000 0.529 60 G N 0.077 108.895 108.800 0.031 0.000 2.535 60 G HA2 0.191 4.126 3.960 -0.042 0.000 0.282 60 G HA3 0.191 4.101 3.960 -0.154 -0.042 0.282 60 G C -2.615 172.248 174.900 -0.061 0.000 1.350 60 G CA -0.658 44.410 45.100 -0.055 0.000 1.039 60 G HN -0.217 8.381 8.290 0.084 -0.257 0.509 61 K N -2.722 117.609 120.400 -0.114 0.000 2.508 61 K HA 0.717 5.244 4.320 -0.049 -0.236 0.260 61 K C -1.365 175.171 176.600 -0.106 0.000 0.949 61 K CA -1.414 54.832 56.287 -0.068 0.000 0.834 61 K CB 4.183 36.686 32.500 0.006 0.000 1.365 61 K HN -0.226 7.920 8.250 -0.174 0.000 0.437 62 V N 0.979 120.847 119.914 -0.077 0.000 2.409 62 V HA 0.184 4.278 4.120 -0.043 0.000 0.291 62 V C -1.457 174.748 176.094 0.186 0.000 1.020 62 V CA -1.394 60.901 62.300 -0.008 0.000 0.848 62 V CB 2.709 34.501 31.823 -0.051 0.000 0.990 62 V HN 0.783 8.785 8.190 -0.104 0.126 0.430 63 N N 7.464 126.291 118.700 0.211 0.000 2.422 63 N HA 0.125 5.158 4.740 0.300 -0.113 0.266 63 N C -0.738 174.967 175.510 0.325 0.000 1.007 63 N CA -0.507 52.703 53.050 0.266 0.000 0.941 63 N CB 1.476 40.062 38.487 0.165 0.000 1.115 63 N HN 0.477 8.938 8.380 0.135 0.000 0.492 64 G N 3.710 112.684 108.800 0.289 0.000 2.933 64 G HA2 0.504 4.482 3.960 0.030 0.000 0.203 64 G HA3 0.504 4.255 3.960 -0.348 0.000 0.203 64 G C -2.535 172.267 174.900 -0.163 0.000 1.170 64 G CA 0.284 45.353 45.100 -0.052 0.000 0.880 64 G HN 0.656 9.186 8.290 0.401 0.000 0.573 65 K N -1.416 118.738 120.400 -0.410 0.000 2.508 65 K HA 0.747 5.202 4.320 -0.091 -0.190 0.260 65 K C -1.547 174.882 176.600 -0.285 0.000 0.949 65 K CA -0.996 55.157 56.287 -0.222 0.000 0.834 65 K CB 5.284 37.709 32.500 -0.126 0.000 1.365 65 K HN -0.420 7.430 8.250 -0.665 0.000 0.437 66 V N -2.618 117.241 119.914 -0.092 0.000 2.427 66 V HA 0.695 4.934 4.120 -0.088 -0.171 0.286 66 V C -0.840 175.224 176.094 -0.049 0.000 1.034 66 V CA -2.559 59.717 62.300 -0.040 0.000 0.893 66 V CB 1.600 33.465 31.823 0.070 0.000 0.982 66 V HN 0.963 9.029 8.190 -0.031 0.105 0.452 67 I N 6.866 127.388 120.570 -0.080 0.000 2.322 67 I HA 0.156 4.425 4.170 -0.037 -0.122 0.292 67 I C 0.131 176.228 176.117 -0.033 0.000 1.060 67 I CA -0.143 61.113 61.300 -0.072 0.000 1.309 67 I CB -1.032 36.864 38.000 -0.173 0.000 1.415 67 I HN 1.080 9.111 8.210 -0.107 0.115 0.492 68 T N 3.599 118.156 114.554 0.004 0.000 2.944 68 T HA 0.506 5.123 4.350 0.023 -0.253 0.284 68 T C 0.799 175.525 174.700 0.043 0.000 1.010 68 T CA -2.436 59.678 62.100 0.023 0.000 1.025 68 T CB 2.420 71.301 68.868 0.021 0.000 1.079 68 T HN 0.624 8.868 8.240 0.008 0.000 0.516 69 G N 0.102 108.931 108.800 0.050 0.000 2.221 69 G HA2 -0.442 3.550 3.960 0.052 0.000 0.265 69 G HA3 -0.442 3.551 3.960 0.054 0.000 0.265 69 G C -0.682 174.276 174.900 0.096 0.000 1.041 69 G CA 0.398 45.535 45.100 0.061 0.000 0.807 69 G HN 0.225 8.539 8.290 0.040 0.000 0.502 70 V N -0.191 119.800 119.914 0.128 0.000 2.406 70 V HA -0.047 4.322 4.120 0.175 -0.145 0.272 70 V C -0.499 175.740 176.094 0.242 0.000 1.043 70 V CA -0.560 61.847 62.300 0.180 0.000 0.915 70 V CB 0.808 32.732 31.823 0.169 0.000 0.988 70 V HN -0.322 7.924 8.190 0.117 0.014 0.466 71 S N 6.570 122.388 115.700 0.196 0.000 2.600 71 S HA 0.011 4.631 4.470 0.251 0.000 0.265 71 S C 0.873 175.574 174.600 0.168 0.000 1.325 71 S CA -1.164 57.157 58.200 0.202 0.000 1.002 71 S CB 1.973 65.246 63.200 0.122 0.000 0.921 71 S HN 0.888 9.769 8.310 0.161 -0.475 0.554 72 D N 2.815 123.307 120.400 0.154 0.000 2.218 72 D HA -0.288 4.116 4.640 -0.394 0.000 0.204 72 D C 0.813 177.102 176.300 -0.019 0.000 0.976 72 D CA 3.342 57.319 54.000 -0.039 0.000 0.853 72 D CB -0.499 40.353 40.800 0.087 0.000 0.939 72 D HN 0.692 9.192 8.370 0.217 0.000 0.481 73 A N -0.040 122.800 122.820 0.035 0.000 1.898 73 A HA -0.165 4.165 4.320 0.017 0.000 0.214 73 A C 1.710 179.313 177.584 0.032 0.000 1.183 73 A CA 2.655 54.709 52.037 0.027 0.000 0.622 73 A CB -0.567 18.451 19.000 0.031 0.000 0.824 73 A HN -0.653 7.500 8.150 0.062 0.034 0.444 74 E N -1.094 119.144 120.200 0.065 0.000 2.077 74 E HA -0.330 4.033 4.350 0.021 0.000 0.193 74 E C 2.551 179.267 176.600 0.194 0.000 0.989 74 E CA 2.629 59.086 56.400 0.095 0.000 0.800 74 E CB -0.372 29.424 29.700 0.159 0.000 0.746 74 E HN -0.101 8.231 8.360 0.076 0.073 0.452 75 L N -0.399 120.954 121.223 0.216 0.000 2.083 75 L HA -0.284 4.439 4.340 0.638 0.000 0.209 75 L C 1.325 178.374 176.870 0.297 0.000 1.083 75 L CA 2.770 57.793 54.840 0.305 0.000 0.752 75 L CB -0.615 41.384 42.059 -0.101 0.000 0.899 75 L HN 0.539 8.729 8.230 0.110 0.106 0.433 76 N N -1.316 117.452 118.700 0.114 0.000 2.289 76 N HA -0.357 4.442 4.740 0.099 0.000 0.184 76 N C 1.612 177.160 175.510 0.065 0.000 1.016 76 N CA 2.884 55.983 53.050 0.081 0.000 0.872 76 N CB -0.201 38.303 38.487 0.028 0.000 0.973 76 N HN -0.471 7.923 8.380 0.060 0.023 0.433 77 N N -0.411 118.274 118.700 -0.025 0.000 2.270 77 N HA -0.211 4.469 4.740 -0.099 0.000 0.181 77 N C 2.021 177.409 175.510 -0.203 0.000 1.016 77 N CA 3.167 56.115 53.050 -0.170 0.000 0.870 77 N CB 0.165 38.460 38.487 -0.320 0.000 0.979 77 N HN -0.267 7.946 8.380 -0.013 0.158 0.431 78 F N -1.873 118.081 119.950 0.006 0.000 2.259 78 F HA -0.211 4.241 4.527 -0.125 0.000 0.298 78 F C 2.049 177.777 175.800 -0.121 0.000 1.088 78 F CA 3.973 61.931 58.000 -0.068 0.000 1.358 78 F CB -0.309 38.703 39.000 0.021 0.000 1.040 78 F HN -0.516 7.722 8.300 0.111 0.128 0.505 79 D N -0.545 120.020 120.400 0.274 0.000 2.149 79 D HA -0.201 4.703 4.640 0.440 0.000 0.201 79 D C 1.377 177.749 176.300 0.120 0.000 0.972 79 D CA 3.130 57.302 54.000 0.287 0.000 0.835 79 D CB 0.094 41.066 40.800 0.287 0.000 0.966 79 D HN -0.212 8.226 8.370 0.314 0.121 0.476 80 V N -2.198 117.751 119.914 0.059 0.000 2.379 80 V HA -0.268 3.873 4.120 0.035 0.000 0.245 80 V C 0.463 176.552 176.094 -0.009 0.000 1.044 80 V CA 2.948 65.259 62.300 0.019 0.000 1.036 80 V CB 0.603 32.424 31.823 -0.004 0.000 0.664 80 V HN -0.285 7.864 8.190 0.060 0.078 0.453 81 I N -1.704 118.838 120.570 -0.048 0.000 2.321 81 I HA 0.008 4.155 4.170 -0.039 0.000 0.291 81 I C 0.310 176.384 176.117 -0.072 0.000 0.998 81 I CA -1.588 59.675 61.300 -0.063 0.000 1.227 81 I CB -1.660 36.279 38.000 -0.100 0.000 1.368 81 I HN 0.080 8.138 8.210 -0.064 0.113 0.466 82 E N 4.459 124.637 120.200 -0.036 0.000 4.562 82 E HA -0.373 3.982 4.350 0.008 0.000 0.293 82 E C 0.685 177.293 176.600 0.014 0.000 0.724 82 E CA 2.043 58.425 56.400 -0.029 0.000 1.636 82 E CB -1.325 28.332 29.700 -0.070 0.000 1.797 82 E HN 0.742 9.155 8.360 -0.017 -0.062 0.420 83 G N -0.866 107.905 108.800 -0.048 0.000 3.353 83 G HA2 0.056 4.105 3.960 0.149 0.000 0.247 83 G HA3 0.056 3.974 3.960 -0.069 0.000 0.247 83 G C -0.491 174.544 174.900 0.225 0.000 1.025 83 G CA -0.463 44.677 45.100 0.067 0.000 1.863 83 G HN -0.256 7.848 8.290 -0.097 0.128 0.635 84 N N 0.976 119.812 118.700 0.226 0.000 2.207 84 N HA -0.056 4.726 4.740 0.071 0.000 0.182 84 N C 0.315 175.833 175.510 0.015 0.000 1.020 84 N CA 2.435 55.547 53.050 0.102 0.000 0.858 84 N CB 0.386 38.916 38.487 0.071 0.000 0.991 84 N HN -0.065 8.379 8.380 0.282 0.105 0.427 85 D N -1.931 118.433 120.400 -0.059 0.000 2.593 85 D HA 0.251 4.664 4.640 -0.377 0.000 0.241 85 D C -2.073 173.875 176.300 -0.587 0.000 1.257 85 D CA -0.660 53.036 54.000 -0.508 0.000 0.828 85 D CB 0.631 40.808 40.800 -1.038 0.000 1.049 85 D HN 0.197 8.653 8.370 0.143 0.000 0.490 86 Y N -2.478 117.822 120.300 -0.001 0.000 2.487 86 Y HA 0.788 5.621 4.550 0.183 -0.173 0.337 86 Y C -0.330 175.677 175.900 0.178 0.000 1.076 86 Y CA -1.503 56.708 58.100 0.184 0.000 1.115 86 Y CB 4.092 42.762 38.460 0.350 0.000 1.235 86 Y HN -0.956 7.362 8.280 0.219 0.093 0.468 87 E N -0.328 120.072 120.200 0.334 0.000 2.288 87 E HA 0.474 4.932 4.350 0.181 0.000 0.268 87 E C -0.964 175.680 176.600 0.073 0.000 0.885 87 E CA -2.419 54.087 56.400 0.176 0.000 0.767 87 E CB 3.926 33.671 29.700 0.075 0.000 1.220 87 E HN 0.833 9.417 8.360 0.372 0.000 0.427 88 R N 2.566 123.026 120.500 -0.067 0.000 2.265 88 R HA 0.664 4.973 4.340 -0.470 -0.252 0.314 88 R C 0.252 176.470 176.300 -0.136 0.000 1.053 88 R CA 0.078 56.021 56.100 -0.262 0.000 0.931 88 R CB 0.872 30.989 30.300 -0.304 0.000 1.024 88 R HN 0.349 8.616 8.270 -0.004 0.000 0.457 89 V N 1.980 121.804 119.914 -0.151 0.000 3.040 89 V HA 0.490 4.578 4.120 -0.053 0.000 0.312 89 V C -1.331 174.701 176.094 -0.102 0.000 1.115 89 V CA -2.496 59.754 62.300 -0.084 0.000 0.998 89 V CB 3.323 35.125 31.823 -0.035 0.000 1.042 89 V HN 0.622 8.678 8.190 -0.223 0.000 0.433 90 T N 4.855 119.376 114.554 -0.056 0.000 2.744 90 T HA 0.587 5.062 4.350 -0.071 -0.168 0.291 90 T C 0.114 174.785 174.700 -0.048 0.000 0.957 90 T CA 0.035 62.103 62.100 -0.052 0.000 1.002 90 T CB 0.263 69.117 68.868 -0.023 0.000 0.919 90 T HN 0.003 8.226 8.240 -0.028 0.000 0.468 91 V N 0.856 120.717 119.914 -0.087 0.000 3.001 91 V HA 0.542 4.639 4.120 -0.037 0.000 0.314 91 V C -2.799 173.220 176.094 -0.124 0.000 1.099 91 V CA -3.306 58.931 62.300 -0.105 0.000 0.989 91 V CB 3.752 35.437 31.823 -0.230 0.000 1.040 91 V HN 0.890 9.022 8.190 -0.096 0.000 0.434 92 E N 2.507 122.612 120.200 -0.158 0.000 2.171 92 E HA 0.609 5.013 4.350 -0.106 -0.117 0.271 92 E C -1.041 175.354 176.600 -0.342 0.000 0.916 92 E CA -1.493 54.808 56.400 -0.164 0.000 0.774 92 E CB 2.320 31.978 29.700 -0.070 0.000 1.128 92 E HN 0.360 8.625 8.360 -0.158 0.000 0.403 93 V N 0.599 120.384 119.914 -0.215 0.000 3.074 93 V HA 0.648 4.605 4.120 -0.408 -0.082 0.314 93 V C -2.493 173.589 176.094 -0.021 0.000 1.117 93 V CA -3.265 58.909 62.300 -0.211 0.000 1.014 93 V CB 3.629 35.382 31.823 -0.116 0.000 1.057 93 V HN 1.152 9.278 8.190 -0.106 0.000 0.438 94 V N 1.545 121.492 119.914 0.054 0.000 2.350 94 V HA 0.255 4.593 4.120 0.099 -0.158 0.276 94 V C -1.029 175.119 176.094 0.089 0.000 1.028 94 V CA -1.357 61.006 62.300 0.105 0.000 0.860 94 V CB 1.488 33.398 31.823 0.146 0.000 0.990 94 V HN 0.806 8.906 8.190 0.034 0.111 0.453 95 R N 8.556 129.100 120.500 0.073 0.000 2.488 95 R HA -0.064 4.415 4.340 0.079 -0.092 0.306 95 R C -0.181 176.154 176.300 0.058 0.000 1.271 95 R CA 0.349 56.489 56.100 0.066 0.000 1.022 95 R CB -0.243 30.086 30.300 0.049 0.000 1.054 95 R HN 0.746 9.055 8.270 0.065 0.000 0.500 96 M N 7.070 126.709 119.600 0.065 0.000 2.144 96 M HA -0.344 4.166 4.480 0.051 0.000 0.260 96 M C 0.809 177.131 176.300 0.036 0.000 1.067 96 M CA 2.575 57.906 55.300 0.053 0.000 1.095 96 M CB -0.738 31.898 32.600 0.061 0.000 1.365 96 M HN 0.130 8.469 8.290 0.082 0.000 0.406 97 D N -1.879 118.541 120.400 0.034 0.000 2.190 97 D HA -0.290 4.361 4.640 0.019 0.000 0.200 97 D C 1.353 177.665 176.300 0.020 0.000 0.992 97 D CA 2.664 56.677 54.000 0.023 0.000 0.854 97 D CB 0.411 41.224 40.800 0.022 0.000 0.936 97 D HN -0.424 7.948 8.370 0.041 0.022 0.462 98 N N -4.096 114.618 118.700 0.023 0.000 2.082 98 N HA 0.037 4.786 4.740 0.015 0.000 0.228 98 N C -0.831 174.692 175.510 0.021 0.000 1.341 98 N CA -0.627 52.434 53.050 0.019 0.000 0.873 98 N CB 1.369 39.867 38.487 0.018 0.000 1.137 98 N HN -0.468 7.780 8.380 0.030 0.150 0.505 99 S N -2.184 113.532 115.700 0.027 0.000 3.521 99 S HA -0.295 4.210 4.470 0.035 -0.014 0.328 99 S C -0.825 173.792 174.600 0.030 0.000 1.165 99 S CA 1.658 59.875 58.200 0.028 0.000 0.941 99 S CB -1.246 61.965 63.200 0.018 0.000 0.951 99 S HN -0.009 8.198 8.310 0.030 0.121 0.539 100 E N -1.863 118.357 120.200 0.034 0.000 2.232 100 E HA 0.139 4.506 4.350 0.029 0.000 0.265 100 E C -1.872 174.757 176.600 0.049 0.000 1.001 100 E CA -1.945 54.475 56.400 0.034 0.000 0.870 100 E CB 2.322 32.038 29.700 0.026 0.000 1.175 100 E HN -0.787 7.561 8.360 0.035 0.033 0.407 101 K N 1.476 121.907 120.400 0.052 0.000 2.213 101 K HA 0.456 4.978 4.320 0.088 -0.149 0.270 101 K C -0.700 175.928 176.600 0.047 0.000 1.002 101 K CA -0.953 55.377 56.287 0.072 0.000 0.868 101 K CB 1.265 33.825 32.500 0.099 0.000 1.093 101 K HN 0.075 8.350 8.250 0.041 0.000 0.454 102 V N -0.064 119.872 119.914 0.037 0.000 2.789 102 V HA 0.391 4.522 4.120 0.018 0.000 0.311 102 V C -1.831 174.265 176.094 0.002 0.000 1.073 102 V CA -2.713 59.599 62.300 0.020 0.000 0.921 102 V CB 3.899 35.736 31.823 0.023 0.000 1.009 102 V HN 1.211 9.313 8.190 0.039 0.111 0.426 103 K N 5.725 126.124 120.400 -0.002 0.000 2.227 103 K HA 0.280 4.697 4.320 -0.030 -0.115 0.280 103 K C -0.284 176.309 176.600 -0.013 0.000 1.041 103 K CA -0.448 55.830 56.287 -0.015 0.000 0.905 103 K CB 0.013 32.508 32.500 -0.009 0.000 1.068 103 K HN 0.167 8.418 8.250 0.002 0.000 0.470 104 V N -0.319 119.581 119.914 -0.023 0.000 3.167 104 V HA 0.604 4.772 4.120 0.004 -0.045 0.310 104 V C -2.053 174.024 176.094 -0.030 0.000 1.207 104 V CA -3.204 59.092 62.300 -0.006 0.000 1.059 104 V CB 3.645 35.486 31.823 0.030 0.000 1.079 104 V HN 0.835 8.891 8.190 -0.045 0.107 0.446 105 E N -1.255 118.928 120.200 -0.029 0.000 2.222 105 E HA 0.788 5.249 4.350 -0.103 -0.173 0.272 105 E C -0.904 175.631 176.600 -0.110 0.000 0.982 105 E CA -1.150 55.195 56.400 -0.093 0.000 0.842 105 E CB 3.036 32.669 29.700 -0.112 0.000 1.144 105 E HN 0.499 8.856 8.360 -0.004 0.000 0.397 106 T N -0.217 114.220 114.554 -0.196 0.000 2.762 106 T HA 0.469 4.807 4.350 -0.020 0.000 0.301 106 T C -2.084 172.448 174.700 -0.280 0.000 1.299 106 T CA -1.713 60.314 62.100 -0.122 0.000 1.005 106 T CB 2.457 71.309 68.868 -0.026 0.000 1.377 106 T HN 0.640 8.738 8.240 -0.236 0.000 0.504 107 Y N 1.132 121.461 120.300 0.048 0.000 2.334 107 Y HA 0.622 5.491 4.550 0.137 -0.237 0.336 107 Y C -0.176 175.877 175.900 0.254 0.000 0.960 107 Y CA -1.248 56.928 58.100 0.127 0.000 1.164 107 Y CB 1.245 39.720 38.460 0.025 0.000 1.155 107 Y HN 0.268 8.713 8.280 0.274 0.000 0.478 108 V N -4.622 115.522 119.914 0.384 0.000 3.193 108 V HA 0.575 4.951 4.120 0.427 0.000 0.320 108 V C -1.757 174.644 176.094 0.513 0.000 1.112 108 V CA -3.747 58.790 62.300 0.395 0.000 1.026 108 V CB 3.358 35.307 31.823 0.210 0.000 1.128 108 V HN 0.431 8.787 8.190 0.275 0.000 0.452 109 W N 1.190 122.572 121.300 0.137 0.000 2.338 109 W HA 0.293 4.895 4.660 -0.315 -0.132 0.307 109 W C 1.163 177.663 176.519 -0.032 0.000 1.167 109 W CA -0.832 56.463 57.345 -0.083 0.000 1.208 109 W CB 2.397 31.803 29.460 -0.090 0.000 1.228 109 W HN -0.054 8.428 8.180 0.503 0.000 0.499 110 V N 2.671 122.326 119.914 -0.432 0.000 2.809 110 V HA -0.264 3.916 4.120 -0.123 -0.133 0.256 110 V C 0.529 176.433 176.094 -0.317 0.000 1.080 110 V CA 2.155 64.271 62.300 -0.307 0.000 1.102 110 V CB -0.133 31.512 31.823 -0.296 0.000 0.705 110 V HN 0.610 8.363 8.190 -0.728 0.000 0.475 111 N N -0.335 118.032 118.700 -0.555 0.000 2.434 111 N HA -0.123 4.505 4.740 -0.187 0.000 0.196 111 N C 0.732 176.268 175.510 0.043 0.000 1.183 111 N CA 0.610 53.516 53.050 -0.240 0.000 0.849 111 N CB -0.054 38.295 38.487 -0.230 0.000 0.992 111 N HN -0.290 7.350 8.380 -1.176 0.034 0.460 112 K N -1.917 118.531 120.400 0.081 0.000 2.362 112 K HA -0.272 4.170 4.320 0.203 0.000 0.202 112 K C 0.573 177.215 176.600 0.069 0.000 1.045 112 K CA 1.994 58.365 56.287 0.139 0.000 0.936 112 K CB -0.835 31.753 32.500 0.148 0.000 0.747 112 K HN -0.616 7.410 8.250 -0.001 0.223 0.467 113 D N 0.403 120.821 120.400 0.031 0.000 2.126 113 D HA -0.275 4.371 4.640 0.010 0.000 0.190 113 D C 0.226 176.531 176.300 0.009 0.000 1.001 113 D CA 2.578 56.585 54.000 0.011 0.000 0.841 113 D CB 0.120 40.917 40.800 -0.005 0.000 0.949 113 D HN -0.014 8.266 8.370 0.014 0.099 0.446 114 D N -0.585 119.823 120.400 0.013 0.000 2.256 114 D HA 0.241 4.876 4.640 -0.009 0.000 0.240 114 D C -2.136 174.161 176.300 -0.004 0.000 1.062 114 D CA -2.208 51.793 54.000 0.002 0.000 0.832 114 D CB 1.665 42.468 40.800 0.006 0.000 1.135 114 D HN -0.773 7.612 8.370 0.024 0.000 0.484 115 P HA 0.030 4.373 4.420 -0.129 0.000 0.268 115 P C -1.192 176.077 177.300 -0.051 0.000 1.282 115 P CA 0.079 63.132 63.100 -0.078 0.000 0.880 115 P CB -0.054 31.601 31.700 -0.075 0.000 0.971 116 R N 4.471 124.889 120.500 -0.135 0.000 2.346 116 R HA 0.122 4.443 4.340 -0.033 0.000 0.311 116 R C -0.314 175.833 176.300 -0.255 0.000 0.983 116 R CA -0.566 55.464 56.100 -0.117 0.000 0.880 116 R CB 1.304 31.560 30.300 -0.073 0.000 1.100 116 R HN -0.347 7.816 8.270 -0.177 0.000 0.453 117 M N -0.806 118.669 119.600 -0.207 0.000 2.360 117 M HA -0.340 3.963 4.480 -0.295 0.000 0.202 117 M C -0.357 175.776 176.300 -0.277 0.000 0.390 117 M CA 0.257 55.404 55.300 -0.254 0.000 0.470 117 M CB -2.339 30.163 32.600 -0.164 0.000 1.637 117 M HN 0.626 8.832 8.290 -0.141 0.000 0.885 118 Y N -4.033 116.144 120.300 -0.204 0.000 2.384 118 Y HA -0.200 4.107 4.550 -0.404 0.000 0.289 118 Y C 0.305 176.269 175.900 0.106 0.000 1.152 118 Y CA -0.053 57.965 58.100 -0.138 0.000 1.258 118 Y CB -0.986 37.404 38.460 -0.117 0.000 0.979 118 Y HN -0.100 8.015 8.280 -0.274 0.000 0.549 119 G N -0.870 107.805 108.800 -0.209 0.000 2.364 119 G HA2 -0.091 3.923 3.960 0.091 0.000 0.267 119 G HA3 -0.091 3.799 3.960 -0.116 0.000 0.267 119 G C -1.393 173.589 174.900 0.136 0.000 1.233 119 G CA -0.721 44.368 45.100 -0.019 0.000 0.885 119 G HN -0.442 7.436 8.290 -0.611 0.045 0.490 120 E N 4.143 124.444 120.200 0.169 0.000 2.259 120 E HA -0.032 4.444 4.350 0.209 0.000 0.281 120 E C -0.035 176.585 176.600 0.033 0.000 1.027 120 E CA -0.791 55.706 56.400 0.161 0.000 0.838 120 E CB 1.034 30.910 29.700 0.295 0.000 1.066 120 E HN 0.049 8.510 8.360 0.168 0.000 0.401 121 W N 4.877 126.066 121.300 -0.186 0.000 1.779 121 W HA -0.066 4.508 4.660 -0.144 0.000 0.409 121 W C -0.917 175.361 176.519 -0.401 0.000 1.812 121 W CA -0.777 56.448 57.345 -0.200 0.000 1.994 121 W CB 1.066 30.470 29.460 -0.093 0.000 1.415 121 W HN 0.078 8.382 8.180 0.205 0.000 0.745 122 D N 0.340 120.222 120.400 -0.863 0.000 2.325 122 D HA -0.011 4.278 4.640 -0.586 0.000 0.251 122 D C 0.600 176.785 176.300 -0.191 0.000 1.196 122 D CA 0.172 53.812 54.000 -0.601 0.000 0.866 122 D CB 0.524 40.960 40.800 -0.606 0.000 1.101 122 D HN -0.082 7.101 8.370 -1.978 0.000 0.476 123 F N 4.172 124.193 119.950 0.118 0.000 2.234 123 F HA -0.427 4.324 4.527 0.375 0.000 0.299 123 F C 1.545 177.517 175.800 0.287 0.000 1.087 123 F CA 3.791 61.952 58.000 0.269 0.000 1.340 123 F CB -0.691 38.432 39.000 0.205 0.000 1.031 123 F HN 0.413 8.464 8.300 -0.414 0.000 0.500 124 E N -1.115 119.276 120.200 0.319 0.000 2.150 124 E HA -0.361 4.105 4.350 0.193 0.000 0.193 124 E C 2.095 178.777 176.600 0.137 0.000 0.985 124 E CA 3.110 59.622 56.400 0.186 0.000 0.814 124 E CB -1.167 28.595 29.700 0.105 0.000 0.752 124 E HN 0.473 8.964 8.360 0.261 0.026 0.466 125 E N 1.071 121.363 120.200 0.153 0.000 2.072 125 E HA -0.276 4.140 4.350 0.110 0.000 0.190 125 E C 1.705 178.458 176.600 0.254 0.000 0.982 125 E CA 2.241 58.748 56.400 0.178 0.000 0.803 125 E CB -0.336 29.504 29.700 0.234 0.000 0.755 125 E HN -0.759 7.551 8.360 0.119 0.122 0.453 126 W N 0.392 121.802 121.300 0.184 0.000 2.358 126 W HA -0.369 4.413 4.660 0.205 0.000 0.303 126 W C 1.846 178.463 176.519 0.163 0.000 1.208 126 W CA 4.118 61.595 57.345 0.220 0.000 1.274 126 W CB -0.030 29.605 29.460 0.291 0.000 1.138 126 W HN -0.459 7.947 8.180 0.503 0.076 0.515 127 R N -1.366 119.116 120.500 -0.031 0.000 2.083 127 R HA -0.381 3.448 4.340 -0.851 0.000 0.237 127 R C 2.575 178.483 176.300 -0.653 0.000 1.137 127 R CA 3.322 59.146 56.100 -0.461 0.000 0.951 127 R CB -0.026 30.216 30.300 -0.096 0.000 0.851 127 R HN 0.217 8.557 8.270 0.297 0.109 0.434 128 V N -2.558 117.192 119.914 -0.274 0.000 2.379 128 V HA -0.269 3.700 4.120 -0.252 0.000 0.245 128 V C 1.414 177.383 176.094 -0.208 0.000 1.044 128 V CA 3.452 65.626 62.300 -0.210 0.000 1.036 128 V CB -0.870 30.907 31.823 -0.077 0.000 0.664 128 V HN -0.186 7.934 8.190 -0.116 0.000 0.453 129 V N 1.730 121.558 119.914 -0.143 0.000 2.358 129 V HA -0.437 3.662 4.120 -0.034 0.000 0.246 129 V C 2.185 178.234 176.094 -0.076 0.000 1.047 129 V CA 4.181 66.447 62.300 -0.056 0.000 1.035 129 V CB -0.120 31.737 31.823 0.056 0.000 0.658 129 V HN 0.170 8.302 8.190 -0.097 0.000 0.452 130 H N -1.711 117.265 119.070 -0.156 0.000 2.423 130 H HA -0.226 4.342 4.556 0.020 0.000 0.297 130 H C 1.342 176.700 175.328 0.050 0.000 1.075 130 H CA 2.917 58.906 56.048 -0.099 0.000 1.342 130 H CB -1.227 28.311 29.762 -0.373 0.000 1.395 130 H HN 0.200 8.257 8.280 -0.371 0.000 0.530 131 A N -0.271 122.324 122.820 -0.376 0.000 1.877 131 A HA -0.348 3.984 4.320 0.019 0.000 0.216 131 A C 2.155 179.756 177.584 0.029 0.000 1.186 131 A CA 3.105 55.053 52.037 -0.149 0.000 0.620 131 A CB -0.847 17.975 19.000 -0.297 0.000 0.822 131 A HN -0.260 7.397 8.150 -0.796 0.015 0.443 132 E N -1.392 118.792 120.200 -0.026 0.000 2.077 132 E HA -0.430 3.927 4.350 0.010 0.000 0.193 132 E C 2.801 179.414 176.600 0.021 0.000 0.989 132 E CA 3.279 59.680 56.400 0.002 0.000 0.800 132 E CB -0.299 29.390 29.700 -0.018 0.000 0.746 132 E HN -0.084 8.221 8.360 -0.092 0.000 0.452 133 K N -0.899 119.513 120.400 0.020 0.000 2.026 133 K HA -0.181 4.083 4.320 -0.093 0.000 0.208 133 K C 2.503 179.029 176.600 -0.123 0.000 1.048 133 K CA 2.306 58.555 56.287 -0.064 0.000 0.929 133 K CB -0.518 31.923 32.500 -0.098 0.000 0.713 133 K HN -0.602 7.659 8.250 0.034 0.009 0.439 134 F N -0.450 119.462 119.950 -0.063 0.000 2.113 134 F HA -0.252 4.110 4.527 -0.275 0.000 0.297 134 F C 2.273 178.078 175.800 0.010 0.000 1.103 134 F CA 4.312 62.260 58.000 -0.088 0.000 1.248 134 F CB -0.213 38.842 39.000 0.093 0.000 0.999 134 F HN -0.388 8.156 8.300 0.407 0.000 0.475 135 V N -0.385 119.698 119.914 0.281 0.000 2.287 135 V HA -0.687 3.660 4.120 0.377 0.000 0.248 135 V C 1.904 178.081 176.094 0.138 0.000 1.053 135 V CA 5.023 67.465 62.300 0.237 0.000 1.027 135 V CB -0.408 31.496 31.823 0.134 0.000 0.646 135 V HN 0.682 8.919 8.190 0.262 0.110 0.447 136 E N -0.911 119.316 120.200 0.046 0.000 2.058 136 E HA -0.400 3.966 4.350 0.026 0.000 0.194 136 E C 2.542 179.124 176.600 -0.030 0.000 0.997 136 E CA 3.556 59.958 56.400 0.003 0.000 0.801 136 E CB -0.253 29.428 29.700 -0.033 0.000 0.746 136 E HN 0.320 8.592 8.360 0.036 0.109 0.450 137 T N 2.862 117.338 114.554 -0.130 0.000 2.684 137 T HA -0.380 3.863 4.350 -0.177 0.000 0.267 137 T C 2.247 176.842 174.700 -0.175 0.000 1.036 137 T CA 4.545 66.500 62.100 -0.241 0.000 1.148 137 T CB -0.134 68.452 68.868 -0.470 0.000 0.863 137 T HN -0.468 7.685 8.240 -0.145 0.000 0.436 138 F N 0.375 120.349 119.950 0.039 0.000 2.146 138 F HA -0.260 4.303 4.527 0.060 0.000 0.298 138 F C 2.046 177.876 175.800 0.050 0.000 1.096 138 F CA 3.588 61.622 58.000 0.056 0.000 1.275 138 F CB -0.650 38.391 39.000 0.070 0.000 1.008 138 F HN 0.056 8.302 8.300 -0.090 0.000 0.480 139 R N -0.824 119.803 120.500 0.211 0.000 2.073 139 R HA -0.471 3.950 4.340 0.134 0.000 0.234 139 R C 2.405 178.769 176.300 0.106 0.000 1.134 139 R CA 4.101 60.280 56.100 0.132 0.000 0.952 139 R CB -0.268 30.088 30.300 0.093 0.000 0.850 139 R HN 0.028 8.424 8.270 0.209 0.000 0.433 140 K N -1.164 119.283 120.400 0.079 0.000 2.155 140 K HA -0.240 4.124 4.320 0.073 0.000 0.203 140 K C 2.621 179.292 176.600 0.119 0.000 1.052 140 K CA 3.058 59.386 56.287 0.068 0.000 0.948 140 K CB -0.063 32.446 32.500 0.014 0.000 0.728 140 K HN 0.190 8.477 8.250 0.061 0.000 0.448 141 M N -0.201 119.477 119.600 0.130 0.000 2.254 141 M HA -0.136 4.504 4.480 0.267 0.000 0.265 141 M C 1.571 178.021 176.300 0.250 0.000 1.066 141 M CA 2.584 58.016 55.300 0.220 0.000 1.123 141 M CB -0.767 31.940 32.600 0.178 0.000 1.388 141 M HN -0.148 8.201 8.290 0.099 0.000 0.425 142 L N 0.690 122.021 121.223 0.180 0.000 2.093 142 L HA -0.262 4.145 4.340 0.111 0.000 0.208 142 L C 1.780 178.713 176.870 0.104 0.000 1.085 142 L CA 3.592 58.509 54.840 0.127 0.000 0.755 142 L CB -0.526 41.599 42.059 0.110 0.000 0.904 142 L HN -0.035 8.200 8.230 0.174 0.100 0.435 143 E N -1.052 119.223 120.200 0.125 0.000 2.051 143 E HA -0.404 3.991 4.350 0.075 0.000 0.192 143 E C 2.377 179.069 176.600 0.152 0.000 0.991 143 E CA 3.000 59.468 56.400 0.113 0.000 0.799 143 E CB -0.562 29.202 29.700 0.107 0.000 0.748 143 E HN -0.300 8.057 8.360 0.132 0.082 0.449 144 W N 0.762 122.068 121.300 0.010 0.000 2.381 144 W HA -0.325 4.337 4.660 0.003 0.000 0.301 144 W C 2.119 178.643 176.519 0.009 0.000 1.205 144 W CA 3.314 60.663 57.345 0.006 0.000 1.285 144 W CB -0.026 29.435 29.460 0.001 0.000 1.133 144 W HN -0.311 8.072 8.180 0.339 0.000 0.521 145 N N 0.337 118.970 118.700 -0.112 0.000 2.381 145 N HA -0.280 4.097 4.740 -0.606 0.000 0.182 145 N C 1.358 176.750 175.510 -0.197 0.000 1.025 145 N CA 2.615 55.492 53.050 -0.288 0.000 0.888 145 N CB -0.057 38.370 38.487 -0.099 0.000 0.965 145 N HN -0.071 8.215 8.380 0.136 0.176 0.438 146 K N -1.643 118.699 120.400 -0.097 0.000 2.228 146 K HA -0.079 4.201 4.320 -0.067 0.000 0.202 146 K C -0.482 176.069 176.600 -0.083 0.000 1.051 146 K CA 0.194 56.442 56.287 -0.065 0.000 0.960 146 K CB 0.535 33.027 32.500 -0.012 0.000 0.743 146 K HN -0.436 7.649 8.250 -0.040 0.141 0.458 147 N N -1.412 117.223 118.700 -0.108 0.000 2.522 147 N HA -0.228 4.509 4.740 -0.084 -0.047 0.281 147 N C -2.342 173.154 175.510 -0.023 0.000 1.267 147 N CA 0.121 53.118 53.050 -0.088 0.000 0.675 147 N CB -1.235 37.183 38.487 -0.116 0.000 0.890 147 N HN -0.368 7.774 8.380 -0.123 0.164 0.542 148 P HA 0.055 4.482 4.420 0.012 0.000 0.218 148 P C -0.154 177.157 177.300 0.020 0.000 1.152 148 P CA 1.551 64.665 63.100 0.022 0.000 0.826 148 P CB 0.243 31.968 31.700 0.042 0.000 0.790 149 N N -4.081 114.636 118.700 0.029 0.000 2.280 149 N HA 0.112 4.864 4.740 0.021 0.000 0.192 149 N C -0.340 175.179 175.510 0.016 0.000 1.109 149 N CA -0.361 52.704 53.050 0.026 0.000 0.855 149 N CB -0.293 38.218 38.487 0.040 0.000 0.974 149 N HN -0.150 8.256 8.380 0.043 0.000 0.482 150 G N -0.819 107.983 108.800 0.004 0.000 2.221 150 G HA2 -0.376 3.570 3.960 -0.023 0.000 0.265 150 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.265 150 G C -0.994 173.905 174.900 -0.002 0.000 1.041 150 G CA 0.569 45.664 45.100 -0.008 0.000 0.807 150 G HN -0.764 7.328 8.290 0.001 0.199 0.502 151 K N -0.371 120.036 120.400 0.011 0.000 2.312 151 K HA 0.011 4.483 4.320 0.039 -0.129 0.287 151 K C -1.068 175.541 176.600 0.015 0.000 1.062 151 K CA -0.231 56.080 56.287 0.039 0.000 0.934 151 K CB 0.481 33.041 32.500 0.099 0.000 1.027 151 K HN -0.253 7.993 8.250 0.011 0.011 0.478 152 S N 5.070 120.783 115.700 0.020 0.000 2.690 152 S HA 0.221 4.669 4.470 -0.036 0.000 0.291 152 S C 0.965 175.594 174.600 0.048 0.000 1.138 152 S CA -1.574 56.628 58.200 0.004 0.000 1.013 152 S CB 2.053 65.251 63.200 -0.003 0.000 1.053 152 S HN 0.195 8.522 8.310 0.029 0.000 0.539 153 M N 2.198 121.823 119.600 0.042 0.000 2.108 153 M HA -0.331 4.243 4.480 0.155 0.000 0.261 153 M C 2.280 178.623 176.300 0.072 0.000 1.066 153 M CA 3.440 58.792 55.300 0.087 0.000 1.107 153 M CB -0.783 31.857 32.600 0.067 0.000 1.356 153 M HN 0.611 8.903 8.290 0.004 0.000 0.406 154 E N -1.333 118.893 120.200 0.044 0.000 2.216 154 E HA -0.195 4.178 4.350 0.037 0.000 0.192 154 E C 1.382 178.002 176.600 0.035 0.000 0.988 154 E CA 2.429 58.849 56.400 0.035 0.000 0.834 154 E CB -0.365 29.348 29.700 0.022 0.000 0.772 154 E HN 0.137 8.516 8.360 0.032 0.000 0.479 155 E N -0.629 119.593 120.200 0.038 0.000 2.046 155 E HA -0.205 4.161 4.350 0.027 0.000 0.190 155 E C 1.293 177.921 176.600 0.046 0.000 0.982 155 E CA 2.173 58.594 56.400 0.035 0.000 0.800 155 E CB -0.160 29.558 29.700 0.031 0.000 0.756 155 E HN -0.133 8.109 8.360 0.039 0.141 0.449 156 A N -1.540 121.322 122.820 0.070 0.000 2.019 156 A HA -0.100 4.263 4.320 0.072 0.000 0.219 156 A C 0.759 178.375 177.584 0.054 0.000 1.164 156 A CA 1.610 53.696 52.037 0.081 0.000 0.644 156 A CB 0.208 19.295 19.000 0.146 0.000 0.805 156 A HN 0.042 8.240 8.150 0.081 0.000 0.449 157 V N -0.996 118.947 119.914 0.048 0.000 2.432 157 V HA 0.055 4.190 4.120 0.024 0.000 0.275 157 V C -0.201 175.906 176.094 0.022 0.000 1.043 157 V CA -0.830 61.489 62.300 0.031 0.000 0.925 157 V CB 1.013 32.855 31.823 0.032 0.000 0.985 157 V HN -0.899 7.291 8.190 0.055 0.033 0.466 158 G N 7.473 116.282 108.800 0.014 0.000 2.916 158 G HA2 -0.068 3.900 3.960 0.012 0.000 0.280 158 G HA3 -0.068 3.897 3.960 0.007 0.000 0.280 158 G C -1.030 173.875 174.900 0.009 0.000 0.758 158 G CA -0.278 44.828 45.100 0.010 0.000 1.993 158 G HN 0.319 8.616 8.290 0.011 0.000 0.564 159 S N 3.045 118.752 115.700 0.011 0.000 2.592 159 S HA -0.074 4.401 4.470 0.008 0.000 0.271 159 S C -0.168 174.436 174.600 0.007 0.000 1.326 159 S CA 0.425 58.631 58.200 0.009 0.000 1.024 159 S CB 0.955 64.162 63.200 0.011 0.000 0.921 159 S HN -0.411 7.870 8.310 0.013 0.037 0.527 160 L N 3.862 125.088 121.223 0.005 0.000 2.334 160 L HA 0.239 4.582 4.340 0.004 0.000 0.276 160 L C 0.544 177.416 176.870 0.004 0.000 1.014 160 L CA -0.143 54.700 54.840 0.004 0.000 0.815 160 L CB 1.408 43.469 42.059 0.003 0.000 1.268 160 L HN 0.071 8.304 8.230 0.005 0.000 0.428 161 L N 2.170 123.396 121.223 0.004 0.000 2.556 161 L HA 0.169 4.511 4.340 0.004 0.000 0.226 161 L C 0.028 176.900 176.870 0.003 0.000 1.089 161 L CA -0.237 54.605 54.840 0.003 0.000 0.864 161 L CB 0.375 42.436 42.059 0.003 0.000 1.067 161 L HN 0.193 8.425 8.230 0.003 0.000 0.477 162 S N -0.217 115.484 115.700 0.002 0.000 3.634 162 S HA -0.174 4.297 4.470 0.001 0.000 0.501 162 S C -1.059 173.542 174.600 0.001 0.000 0.789 162 S CA 0.275 58.476 58.200 0.002 0.000 1.378 162 S CB -0.363 62.838 63.200 0.001 0.000 0.896 162 S HN -0.260 8.001 8.310 0.002 0.049 0.703 163 S N 1.459 117.160 115.700 0.001 0.000 2.528 163 S HA 0.049 4.520 4.470 0.001 0.000 0.277 163 S C 0.600 175.200 174.600 0.001 0.000 1.297 163 S CA -0.018 58.183 58.200 0.001 0.000 1.052 163 S CB 0.321 63.522 63.200 0.001 0.000 0.917 163 S HN -0.126 8.185 8.310 0.002 0.000 0.492 164 G N 5.397 114.197 108.800 0.001 0.000 2.468 164 G HA2 0.217 4.177 3.960 0.001 0.000 0.320 164 G HA3 0.217 4.177 3.960 0.001 0.000 0.320 164 G C -1.788 173.112 174.900 0.001 0.000 1.137 164 G CA -0.392 44.708 45.100 0.001 0.000 0.984 164 G HN 0.318 8.609 8.290 0.001 0.000 0.462 165 D N 0.000 120.400 120.400 0.001 0.000 6.856 165 D HA 0.000 4.640 4.640 0.001 0.000 0.175 165 D CA 0.000 54.000 54.000 0.001 0.000 0.868 165 D CB 0.000 40.800 40.800 0.001 0.000 0.688 165 D HN 0.000 8.370 8.370 0.001 0.000 0.683