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 2jsy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEITFKGGP VTLVGQEVKV GDQAPDFTVL TNSLEEKSLA DMKGKVTIIS DATA SEQUENCE VIPSIDTGVc DAQTRRFNEE AAKLGDVNVY TISADLPFAQ ARWcGANGID DATA SEQUENCE KVETLSDHRD MSFGEAFGVY IKELRLLARS VFVLDENGKV VYAEYVSEAT DATA SEQUENCE NHPNYEKPIE AAKALVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.431 4.480 -0.081 0.000 0.227 1 M C 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 A N 3.742 126.456 122.820 -0.176 0.000 3.064 2 A HA 0.377 4.579 4.320 -0.198 0.000 0.339 2 A C -1.892 175.527 177.584 -0.275 0.000 1.078 2 A CA -0.568 51.264 52.037 -0.342 0.000 0.869 2 A CB 0.081 18.572 19.000 -0.848 0.000 1.067 2 A HN 0.306 8.345 8.150 -0.185 0.000 0.480 3 E N 2.346 122.465 120.200 -0.136 0.000 2.212 3 E HA 0.323 4.615 4.350 -0.097 0.000 0.270 3 E C -1.023 175.557 176.600 -0.033 0.000 0.956 3 E CA -1.141 55.210 56.400 -0.083 0.000 0.825 3 E CB 2.427 32.093 29.700 -0.057 0.000 1.167 3 E HN -0.230 8.073 8.360 -0.094 0.000 0.400 4 I N -3.298 117.273 120.570 0.002 0.000 3.343 4 I HA 0.565 4.853 4.170 0.044 -0.091 0.315 4 I C -1.832 174.320 176.117 0.059 0.000 1.153 4 I CA -2.163 59.166 61.300 0.048 0.000 0.952 4 I CB 3.753 41.812 38.000 0.097 0.000 1.287 4 I HN -0.026 8.182 8.210 -0.003 0.000 0.472 5 T N 0.390 114.990 114.554 0.077 0.000 2.912 5 T HA 0.615 5.164 4.350 0.094 -0.143 0.288 5 T C -1.961 172.837 174.700 0.163 0.000 1.030 5 T CA -0.838 61.316 62.100 0.091 0.000 1.020 5 T CB 2.730 71.625 68.868 0.046 0.000 1.056 5 T HN 0.038 8.219 8.240 0.073 0.103 0.480 6 F N 3.345 123.298 119.950 0.006 0.000 2.562 6 F HA 0.238 4.773 4.527 0.013 0.000 0.319 6 F C -1.256 174.545 175.800 0.002 0.000 1.154 6 F CA -1.081 56.924 58.000 0.008 0.000 0.931 6 F CB 3.473 42.478 39.000 0.010 0.000 1.198 6 F HN 0.876 9.202 8.300 0.227 0.110 0.444 7 K N 7.753 128.030 120.400 -0.205 0.000 3.035 7 K HA -0.408 3.813 4.320 -0.164 0.000 0.262 7 K C -0.250 176.352 176.600 0.002 0.000 1.024 7 K CA 1.103 57.333 56.287 -0.095 0.000 0.748 7 K CB -2.023 30.481 32.500 0.007 0.000 1.247 7 K HN 0.632 8.659 8.250 -0.446 -0.045 0.482 8 G N -6.406 102.396 108.800 0.002 0.000 2.148 8 G HA2 -0.359 3.604 3.960 0.005 0.000 0.254 8 G HA3 -0.359 3.604 3.960 0.005 0.000 0.254 8 G C -0.225 174.698 174.900 0.037 0.000 0.981 8 G CA -0.111 44.997 45.100 0.014 0.000 0.670 8 G HN 0.255 8.983 8.290 -0.021 -0.451 0.528 9 G N 0.525 109.368 108.800 0.072 0.000 2.422 9 G HA2 0.270 4.256 3.960 0.044 0.000 0.317 9 G HA3 0.270 4.278 3.960 0.080 0.000 0.317 9 G C -2.927 172.017 174.900 0.073 0.000 1.210 9 G CA -2.517 42.623 45.100 0.068 0.000 0.930 9 G HN -0.295 7.884 8.290 0.107 0.175 0.468 10 P HA 0.116 4.710 4.420 0.043 -0.148 0.268 10 P C -1.157 176.160 177.300 0.028 0.000 1.205 10 P CA -0.407 62.713 63.100 0.033 0.000 0.771 10 P CB 0.545 32.253 31.700 0.013 0.000 0.858 11 V N -1.300 118.628 119.914 0.023 0.000 3.012 11 V HA 0.433 4.541 4.120 -0.021 0.000 0.307 11 V C -1.370 174.708 176.094 -0.026 0.000 1.166 11 V CA -2.220 60.077 62.300 -0.006 0.000 0.974 11 V CB 3.978 35.795 31.823 -0.009 0.000 1.040 11 V HN 0.844 9.052 8.190 0.030 0.000 0.428 12 T N 4.305 118.827 114.554 -0.054 0.000 2.918 12 T HA 0.150 4.460 4.350 -0.066 0.000 0.283 12 T C -0.926 173.718 174.700 -0.093 0.000 1.001 12 T CA -0.318 61.739 62.100 -0.073 0.000 1.041 12 T CB 1.406 70.228 68.868 -0.077 0.000 1.028 12 T HN -0.001 8.203 8.240 -0.060 0.000 0.511 13 L N 0.611 121.772 121.223 -0.104 0.000 2.330 13 L HA 0.336 4.757 4.340 -0.097 -0.140 0.271 13 L C -0.166 176.638 176.870 -0.111 0.000 1.013 13 L CA -1.264 53.514 54.840 -0.104 0.000 0.816 13 L CB 1.504 43.489 42.059 -0.123 0.000 1.287 13 L HN 0.331 8.497 8.230 -0.106 0.000 0.435 14 V N 1.847 121.699 119.914 -0.103 0.000 2.300 14 V HA -0.102 3.946 4.120 -0.120 0.000 0.241 14 V C 1.110 177.187 176.094 -0.028 0.000 1.034 14 V CA 2.913 65.158 62.300 -0.092 0.000 1.021 14 V CB 0.466 32.224 31.823 -0.109 0.000 0.662 14 V HN 0.475 8.616 8.190 -0.082 0.000 0.458 15 G N -4.733 104.074 108.800 0.011 0.000 3.393 15 G HA2 0.117 4.080 3.960 0.004 0.000 0.255 15 G HA3 0.117 4.287 3.960 0.038 -0.187 0.255 15 G C -0.855 174.036 174.900 -0.014 0.000 1.097 15 G CA -0.813 44.295 45.100 0.013 0.000 0.780 15 G HN 0.127 8.442 8.290 0.043 0.000 0.540 16 Q N -3.018 116.752 119.800 -0.050 0.000 2.344 16 Q HA -0.473 3.744 4.340 -0.204 0.000 0.294 16 Q C -0.047 175.909 176.000 -0.072 0.000 1.348 16 Q CA 0.889 56.620 55.803 -0.119 0.000 0.302 16 Q CB -0.276 28.391 28.738 -0.118 0.000 3.394 16 Q HN -0.557 7.586 8.270 -0.055 0.095 0.499 17 E N 0.418 120.509 120.200 -0.183 0.000 1.544 17 E HA -0.376 4.079 4.350 0.174 0.000 0.167 17 E C -0.337 176.322 176.600 0.099 0.000 1.106 17 E CA 0.485 56.893 56.400 0.013 0.000 0.507 17 E CB -1.448 28.216 29.700 -0.060 0.000 1.038 17 E HN 0.218 8.352 8.360 -0.377 0.000 0.263 18 V N -1.826 118.186 119.914 0.163 0.000 3.209 18 V HA -0.316 3.762 4.120 -0.069 0.000 0.305 18 V C -0.579 175.573 176.094 0.096 0.000 1.127 18 V CA 1.083 63.390 62.300 0.011 0.000 1.235 18 V CB 0.336 32.007 31.823 -0.254 0.000 0.987 18 V HN -0.522 7.880 8.190 0.354 0.000 0.499 19 K N -0.600 119.808 120.400 0.013 0.000 2.533 19 K HA 0.178 4.510 4.320 0.020 0.000 0.284 19 K C -1.655 174.943 176.600 -0.004 0.000 1.025 19 K CA -2.323 53.971 56.287 0.011 0.000 0.900 19 K CB 2.740 35.243 32.500 0.004 0.000 1.519 19 K HN -0.130 8.095 8.250 -0.043 0.000 0.432 20 V N 2.457 122.364 119.914 -0.012 0.000 2.617 20 V HA -0.516 3.765 4.120 0.042 -0.135 0.304 20 V C 1.439 177.542 176.094 0.015 0.000 1.040 20 V CA 1.883 64.191 62.300 0.014 0.000 1.149 20 V CB -0.458 31.369 31.823 0.007 0.000 0.914 20 V HN 0.265 8.431 8.190 -0.040 0.000 0.487 21 G N 8.616 117.432 108.800 0.027 0.000 2.225 21 G HA2 -0.407 3.571 3.960 0.031 0.000 0.254 21 G HA3 -0.407 3.563 3.960 0.017 0.000 0.254 21 G C -0.259 174.643 174.900 0.003 0.000 0.988 21 G CA 0.319 45.431 45.100 0.020 0.000 0.625 21 G HN 0.892 9.103 8.290 0.045 0.106 0.527 22 D N 1.028 121.419 120.400 -0.016 0.000 2.348 22 D HA -0.092 4.532 4.640 -0.026 0.000 0.216 22 D C -0.490 175.783 176.300 -0.045 0.000 0.970 22 D CA 1.076 55.053 54.000 -0.038 0.000 0.889 22 D CB 0.497 41.259 40.800 -0.065 0.000 0.912 22 D HN -0.309 7.980 8.370 -0.017 0.070 0.524 23 Q N -3.792 115.991 119.800 -0.030 0.000 2.696 23 Q HA -0.268 4.083 4.340 0.018 0.000 0.031 23 Q C -1.963 174.004 176.000 -0.054 0.000 1.551 23 Q CA 0.991 56.787 55.803 -0.012 0.000 0.218 23 Q CB 0.295 29.034 28.738 0.003 0.000 3.220 23 Q HN 0.075 8.272 8.270 -0.017 0.062 0.312 24 A N 0.487 123.321 122.820 0.023 0.000 2.318 24 A HA 0.492 4.768 4.320 -0.073 0.000 0.324 24 A C -2.317 175.353 177.584 0.143 0.000 1.170 24 A CA -2.769 49.337 52.037 0.115 0.000 0.810 24 A CB 0.855 20.092 19.000 0.396 0.000 1.198 24 A HN 0.167 8.355 8.150 0.064 0.000 0.484 25 P HA -0.161 4.284 4.420 0.041 0.000 0.219 25 P C -1.345 175.920 177.300 -0.057 0.000 1.146 25 P CA 0.763 63.914 63.100 0.085 0.000 0.808 25 P CB 0.179 31.977 31.700 0.163 0.000 0.779 26 D N -4.862 115.368 120.400 -0.284 0.000 4.535 26 D HA -0.174 3.932 4.640 -0.890 0.000 0.236 26 D C -1.130 174.763 176.300 -0.677 0.000 1.142 26 D CA 0.429 54.078 54.000 -0.586 0.000 1.102 26 D CB 0.085 40.718 40.800 -0.279 0.000 0.703 26 D HN -0.300 7.890 8.370 -0.233 0.040 0.331 27 F N -1.405 118.570 119.950 0.042 0.000 2.782 27 F HA 0.525 5.067 4.527 0.025 0.000 0.366 27 F C -1.779 174.038 175.800 0.028 0.000 1.171 27 F CA -2.349 55.672 58.000 0.035 0.000 1.064 27 F CB 1.698 40.725 39.000 0.045 0.000 1.449 27 F HN -0.440 5.850 8.300 -3.350 0.000 0.520 28 T N 0.560 115.228 114.554 0.189 0.000 2.912 28 T HA 0.752 5.285 4.350 0.055 -0.150 0.288 28 T C -1.103 173.743 174.700 0.243 0.000 1.030 28 T CA -0.565 61.617 62.100 0.138 0.000 1.020 28 T CB 2.262 71.164 68.868 0.057 0.000 1.056 28 T HN 0.123 8.540 8.240 0.294 0.000 0.480 29 V N -2.875 117.112 119.914 0.122 0.000 3.181 29 V HA 0.417 4.570 4.120 0.056 0.000 0.308 29 V C -2.620 173.470 176.094 -0.007 0.000 1.214 29 V CA -3.204 59.124 62.300 0.048 0.000 1.053 29 V CB 2.923 34.734 31.823 -0.020 0.000 1.069 29 V HN 0.954 9.180 8.190 0.060 0.000 0.441 30 L N 0.529 121.737 121.223 -0.026 0.000 2.334 30 L HA 0.883 5.411 4.340 -0.022 -0.201 0.273 30 L C 0.683 177.532 176.870 -0.034 0.000 1.013 30 L CA -2.167 52.658 54.840 -0.024 0.000 0.816 30 L CB 3.815 45.867 42.059 -0.012 0.000 1.278 30 L HN -0.004 8.206 8.230 -0.034 0.000 0.431 31 T N 0.399 114.939 114.554 -0.023 0.000 2.754 31 T HA 0.162 4.503 4.350 -0.016 0.000 0.286 31 T C 1.692 176.407 174.700 0.025 0.000 0.997 31 T CA -0.891 61.206 62.100 -0.005 0.000 0.982 31 T CB 0.881 69.749 68.868 0.000 0.000 1.027 31 T HN 0.463 8.692 8.240 -0.018 0.000 0.529 32 N N 2.472 121.206 118.700 0.056 0.000 2.272 32 N HA -0.254 4.714 4.740 0.100 -0.168 0.185 32 N C 1.063 176.615 175.510 0.071 0.000 1.014 32 N CA 2.218 55.324 53.050 0.094 0.000 0.870 32 N CB -0.013 38.562 38.487 0.147 0.000 0.975 32 N HN 0.115 8.683 8.380 0.061 -0.151 0.433 33 S N -1.184 114.540 115.700 0.040 0.000 2.603 33 S HA -0.033 4.456 4.470 0.031 0.000 0.220 33 S C -0.348 174.263 174.600 0.017 0.000 0.967 33 S CA 0.462 58.677 58.200 0.024 0.000 0.920 33 S CB 0.395 63.601 63.200 0.010 0.000 0.773 33 S HN -0.174 8.140 8.310 0.033 0.016 0.529 34 L N -3.932 117.301 121.223 0.016 0.000 3.717 34 L HA -0.434 3.997 4.340 0.005 -0.088 0.411 34 L C -1.173 175.697 176.870 -0.000 0.000 1.233 34 L CA 0.927 55.772 54.840 0.007 0.000 0.917 34 L CB -2.634 39.429 42.059 0.007 0.000 1.902 34 L HN -0.180 7.844 8.230 0.023 0.219 0.894 35 E N -1.506 118.692 120.200 -0.003 0.000 2.231 35 E HA 0.190 4.536 4.350 -0.007 0.000 0.277 35 E C -0.559 176.034 176.600 -0.013 0.000 0.999 35 E CA -1.623 54.773 56.400 -0.007 0.000 0.827 35 E CB 1.659 31.355 29.700 -0.006 0.000 1.101 35 E HN -0.306 8.036 8.360 -0.001 0.018 0.393 36 E N 2.443 122.635 120.200 -0.013 0.000 2.376 36 E HA 0.023 4.533 4.350 -0.014 -0.168 0.266 36 E C -0.410 176.176 176.600 -0.024 0.000 1.009 36 E CA 0.843 57.234 56.400 -0.015 0.000 0.902 36 E CB 0.831 30.524 29.700 -0.012 0.000 0.972 36 E HN 0.253 8.607 8.360 -0.011 0.000 0.439 37 K N 5.414 125.794 120.400 -0.033 0.000 2.469 37 K HA 0.366 4.659 4.320 -0.044 0.000 0.254 37 K C -2.068 174.504 176.600 -0.047 0.000 0.939 37 K CA -1.289 54.967 56.287 -0.052 0.000 0.812 37 K CB 3.253 35.697 32.500 -0.092 0.000 1.301 37 K HN 0.621 8.856 8.250 -0.026 0.000 0.433 38 S N 2.080 117.742 115.700 -0.063 0.000 2.677 38 S HA 0.712 5.266 4.470 -0.072 -0.127 0.304 38 S C 0.813 175.347 174.600 -0.111 0.000 1.108 38 S CA -1.629 56.512 58.200 -0.098 0.000 0.944 38 S CB 2.810 65.933 63.200 -0.128 0.000 1.127 38 S HN 0.131 8.404 8.310 -0.062 0.000 0.511 39 L N 2.510 123.600 121.223 -0.221 0.000 2.079 39 L HA -0.232 4.120 4.340 0.019 0.000 0.210 39 L C 0.866 177.692 176.870 -0.074 0.000 1.081 39 L CA 2.852 57.614 54.840 -0.129 0.000 0.752 39 L CB -0.035 41.835 42.059 -0.315 0.000 0.896 39 L HN 0.374 8.321 8.230 -0.470 0.000 0.433 40 A N -3.905 118.849 122.820 -0.109 0.000 2.024 40 A HA -0.341 3.957 4.320 -0.037 0.000 0.220 40 A C 0.667 178.239 177.584 -0.020 0.000 1.164 40 A CA 2.553 54.556 52.037 -0.055 0.000 0.643 40 A CB -0.653 18.308 19.000 -0.065 0.000 0.806 40 A HN -0.044 8.261 8.150 -0.180 -0.262 0.451 41 D N -3.714 116.673 120.400 -0.022 0.000 2.234 41 D HA -0.139 4.505 4.640 0.006 0.000 0.205 41 D C 1.587 177.912 176.300 0.043 0.000 0.962 41 D CA 1.681 55.683 54.000 0.003 0.000 0.855 41 D CB 0.353 41.145 40.800 -0.013 0.000 0.951 41 D HN -0.555 7.641 8.370 -0.046 0.146 0.500 42 M N -2.338 117.296 119.600 0.058 0.000 2.288 42 M HA -0.159 4.437 4.480 0.192 0.000 0.266 42 M C 0.684 177.054 176.300 0.117 0.000 1.072 42 M CA 2.141 57.524 55.300 0.139 0.000 1.132 42 M CB 0.862 33.573 32.600 0.184 0.000 1.386 42 M HN -0.636 7.509 8.290 0.025 0.160 0.432 43 K N -2.295 118.152 120.400 0.078 0.000 2.380 43 K HA -0.389 4.075 4.320 0.085 -0.093 0.267 43 K C 0.738 177.371 176.600 0.055 0.000 0.990 43 K CA 1.049 57.376 56.287 0.067 0.000 0.946 43 K CB 0.337 32.862 32.500 0.043 0.000 0.937 43 K HN -0.657 7.523 8.250 0.054 0.103 0.491 44 G N -0.212 108.619 108.800 0.052 0.000 2.201 44 G HA2 -0.315 3.666 3.960 0.035 0.000 0.212 44 G HA3 -0.315 3.667 3.960 0.037 0.000 0.212 44 G C -1.156 173.770 174.900 0.044 0.000 0.994 44 G CA -0.063 45.062 45.100 0.041 0.000 0.644 44 G HN 0.388 8.596 8.290 0.057 0.117 0.508 45 K N -1.002 119.432 120.400 0.057 0.000 2.555 45 K HA 0.303 4.814 4.320 0.042 -0.166 0.279 45 K C -0.890 175.752 176.600 0.069 0.000 0.986 45 K CA -1.649 54.669 56.287 0.052 0.000 0.880 45 K CB 3.076 35.601 32.500 0.042 0.000 1.474 45 K HN -0.831 7.398 8.250 0.071 0.063 0.433 46 V N 4.133 124.082 119.914 0.058 0.000 2.673 46 V HA -0.013 4.312 4.120 0.092 -0.150 0.303 46 V C -0.292 175.848 176.094 0.076 0.000 1.046 46 V CA 1.073 63.416 62.300 0.071 0.000 1.126 46 V CB -0.553 31.300 31.823 0.051 0.000 0.934 46 V HN 0.583 8.799 8.190 0.043 0.000 0.487 47 T N 8.731 123.357 114.554 0.120 0.000 2.900 47 T HA 0.582 5.155 4.350 0.082 -0.174 0.295 47 T C -1.620 173.186 174.700 0.176 0.000 1.044 47 T CA -0.771 61.418 62.100 0.148 0.000 0.995 47 T CB 3.191 72.201 68.868 0.235 0.000 1.072 47 T HN 0.581 8.906 8.240 0.142 0.000 0.473 48 I N 3.943 124.606 120.570 0.154 0.000 2.582 48 I HA 0.449 4.928 4.170 0.293 -0.133 0.292 48 I C -1.963 174.320 176.117 0.277 0.000 1.066 48 I CA -0.908 60.519 61.300 0.212 0.000 1.053 48 I CB 3.926 41.969 38.000 0.071 0.000 1.241 48 I HN 0.510 8.764 8.210 0.074 0.000 0.421 49 I N 5.735 126.538 120.570 0.388 0.000 2.500 49 I HA 0.396 4.917 4.170 0.315 -0.162 0.286 49 I C -1.401 174.929 176.117 0.355 0.000 1.063 49 I CA -0.887 60.629 61.300 0.361 0.000 1.062 49 I CB 2.903 41.110 38.000 0.346 0.000 1.223 49 I HN 0.774 9.253 8.210 0.449 0.000 0.435 50 S N 7.253 123.115 115.700 0.269 0.000 2.616 50 S HA 0.374 4.882 4.470 0.064 0.000 0.277 50 S C -1.379 173.290 174.600 0.114 0.000 1.234 50 S CA -0.041 58.246 58.200 0.146 0.000 1.028 50 S CB 1.687 64.968 63.200 0.135 0.000 0.988 50 S HN 0.700 9.163 8.310 0.256 0.000 0.522 51 V N 1.512 121.485 119.914 0.098 0.000 2.638 51 V HA 0.714 5.041 4.120 0.047 -0.180 0.306 51 V C -1.002 175.147 176.094 0.091 0.000 1.052 51 V CA -1.310 61.053 62.300 0.103 0.000 0.885 51 V CB 2.239 34.203 31.823 0.234 0.000 0.999 51 V HN 0.404 8.630 8.190 0.060 0.000 0.424 52 I N -0.895 119.723 120.570 0.081 0.000 2.894 52 I HA 0.703 4.930 4.170 0.096 0.000 0.302 52 I C -2.251 173.925 176.117 0.098 0.000 1.188 52 I CA -3.293 58.059 61.300 0.085 0.000 1.014 52 I CB 2.641 40.678 38.000 0.062 0.000 1.242 52 I HN 0.425 8.673 8.210 0.064 0.000 0.430 53 P HA 0.024 4.589 4.420 0.098 -0.086 0.216 53 P C -0.096 177.263 177.300 0.099 0.000 1.153 53 P CA 1.539 64.721 63.100 0.136 0.000 0.844 53 P CB 0.653 32.516 31.700 0.272 0.000 0.787 54 S N -5.365 110.396 115.700 0.103 0.000 2.656 54 S HA 0.258 4.781 4.470 0.088 0.000 0.273 54 S C -1.103 173.536 174.600 0.065 0.000 1.168 54 S CA -1.561 56.695 58.200 0.093 0.000 0.817 54 S CB 3.491 66.763 63.200 0.120 0.000 1.146 54 S HN -0.729 7.642 8.310 0.103 0.000 0.475 55 I N -4.170 116.431 120.570 0.053 0.000 3.462 55 I HA 0.186 4.368 4.170 0.021 0.000 0.290 55 I C 0.725 176.850 176.117 0.013 0.000 1.236 55 I CA 0.734 62.047 61.300 0.022 0.000 1.418 55 I CB 0.990 38.987 38.000 -0.006 0.000 1.102 55 I HN 0.164 8.415 8.210 0.068 0.000 0.441 56 D N 1.126 121.549 120.400 0.039 0.000 2.263 56 D HA -0.265 4.373 4.640 -0.002 0.000 0.208 56 D C 0.549 176.827 176.300 -0.037 0.000 0.971 56 D CA 2.827 56.829 54.000 0.003 0.000 0.867 56 D CB -0.178 40.624 40.800 0.004 0.000 0.929 56 D HN -0.461 7.962 8.370 0.089 0.000 0.492 57 T N -5.714 108.826 114.554 -0.023 0.000 3.155 57 T HA -0.151 4.161 4.350 -0.064 0.000 0.264 57 T C 1.393 176.064 174.700 -0.047 0.000 1.160 57 T CA 0.514 62.589 62.100 -0.042 0.000 1.075 57 T CB -1.056 67.798 68.868 -0.022 0.000 0.921 57 T HN -0.346 7.849 8.240 0.006 0.049 0.533 58 G N 1.631 110.408 108.800 -0.039 0.000 2.284 58 G HA2 -0.380 3.557 3.960 -0.039 0.000 0.261 58 G HA3 -0.380 3.552 3.960 -0.047 0.000 0.261 58 G C 0.895 175.767 174.900 -0.045 0.000 0.997 58 G CA 1.453 46.527 45.100 -0.042 0.000 0.621 58 G HN -0.195 7.976 8.290 -0.033 0.099 0.534 59 V N -2.078 117.813 119.914 -0.037 0.000 2.688 59 V HA -0.359 3.729 4.120 -0.054 0.000 0.256 59 V C 1.063 177.131 176.094 -0.044 0.000 1.084 59 V CA 2.205 64.483 62.300 -0.037 0.000 1.103 59 V CB -1.392 30.427 31.823 -0.007 0.000 0.688 59 V HN -0.830 7.227 8.190 -0.033 0.113 0.480 60 c N 1.066 119.650 118.600 -0.028 0.000 2.318 60 c HA -0.440 4.129 4.570 -0.003 0.000 0.272 60 c C 1.936 175.999 174.090 -0.046 0.000 1.156 60 c CA 4.353 60.669 56.329 -0.021 0.000 1.783 60 c CB -2.086 40.414 42.510 -0.017 0.000 2.023 60 c HN 0.272 8.436 8.230 -0.023 0.053 0.437 61 D N -0.241 120.123 120.400 -0.059 0.000 2.110 61 D HA -0.244 4.366 4.640 -0.049 0.000 0.202 61 D C 1.550 177.787 176.300 -0.106 0.000 0.975 61 D CA 3.006 56.968 54.000 -0.065 0.000 0.839 61 D CB -0.075 40.692 40.800 -0.054 0.000 0.996 61 D HN -0.235 7.986 8.370 -0.055 0.117 0.464 62 A N -2.378 120.347 122.820 -0.158 0.000 1.933 62 A HA -0.160 4.034 4.320 -0.210 0.000 0.218 62 A C 1.296 178.677 177.584 -0.339 0.000 1.175 62 A CA 2.535 54.401 52.037 -0.285 0.000 0.628 62 A CB 0.006 18.752 19.000 -0.423 0.000 0.814 62 A HN -0.636 7.435 8.150 -0.131 0.000 0.444 63 Q N -5.785 113.864 119.800 -0.251 0.000 2.486 63 Q HA 0.071 4.294 4.340 -0.194 0.000 0.204 63 Q C 1.335 177.256 176.000 -0.131 0.000 0.736 63 Q CA 1.330 57.028 55.803 -0.175 0.000 0.933 63 Q CB 1.550 30.260 28.738 -0.046 0.000 1.308 63 Q HN -0.598 7.534 8.270 -0.190 0.024 0.469 64 T N 5.312 119.827 114.554 -0.064 0.000 2.746 64 T HA -0.293 4.084 4.350 0.045 0.000 0.267 64 T C 1.815 176.540 174.700 0.042 0.000 1.039 64 T CA 5.234 67.344 62.100 0.017 0.000 1.142 64 T CB -0.405 68.478 68.868 0.026 0.000 0.866 64 T HN -0.407 7.790 8.240 -0.070 0.000 0.444 65 R N 1.261 121.751 120.500 -0.016 0.000 2.115 65 R HA -0.374 3.965 4.340 -0.001 0.000 0.239 65 R C 1.928 178.181 176.300 -0.078 0.000 1.133 65 R CA 3.366 59.448 56.100 -0.030 0.000 0.935 65 R CB -0.418 29.859 30.300 -0.038 0.000 0.853 65 R HN 0.413 8.662 8.270 -0.036 0.000 0.433 66 R N -1.365 119.042 120.500 -0.155 0.000 2.066 66 R HA -0.224 4.011 4.340 -0.175 0.000 0.232 66 R C 2.090 178.190 176.300 -0.334 0.000 1.131 66 R CA 1.887 57.831 56.100 -0.259 0.000 0.955 66 R CB -1.040 29.045 30.300 -0.358 0.000 0.851 66 R HN -0.172 8.004 8.270 -0.158 0.000 0.432 67 F N 0.677 120.288 119.950 -0.565 0.000 2.095 67 F HA -0.380 3.840 4.527 -0.511 0.000 0.298 67 F C 1.340 177.027 175.800 -0.189 0.000 1.104 67 F CA 3.775 61.520 58.000 -0.424 0.000 1.232 67 F CB 0.011 38.841 39.000 -0.284 0.000 0.987 67 F HN 0.561 8.716 8.300 -0.242 0.000 0.475 68 N N -0.990 117.605 118.700 -0.175 0.000 2.188 68 N HA -0.372 4.119 4.740 -0.415 0.000 0.184 68 N C 2.156 177.524 175.510 -0.238 0.000 1.018 68 N CA 3.237 56.147 53.050 -0.233 0.000 0.858 68 N CB -0.617 37.850 38.487 -0.033 0.000 0.989 68 N HN 0.084 8.509 8.380 0.075 0.000 0.426 69 E N 0.748 120.843 120.200 -0.175 0.000 2.051 69 E HA -0.377 3.903 4.350 -0.117 0.000 0.192 69 E C 1.883 178.388 176.600 -0.157 0.000 0.991 69 E CA 3.054 59.371 56.400 -0.138 0.000 0.799 69 E CB -0.024 29.614 29.700 -0.104 0.000 0.748 69 E HN -0.346 7.851 8.360 -0.148 0.074 0.449 70 E N -1.986 118.101 120.200 -0.189 0.000 2.051 70 E HA -0.232 4.056 4.350 -0.104 0.000 0.192 70 E C 2.652 179.127 176.600 -0.209 0.000 0.991 70 E CA 2.198 58.503 56.400 -0.158 0.000 0.799 70 E CB -0.265 29.372 29.700 -0.106 0.000 0.748 70 E HN -0.337 7.891 8.360 -0.221 0.000 0.449 71 A N -0.348 122.256 122.820 -0.360 0.000 1.892 71 A HA -0.250 3.874 4.320 -0.327 0.000 0.218 71 A C 2.362 179.807 177.584 -0.232 0.000 1.188 71 A CA 2.965 54.775 52.037 -0.379 0.000 0.631 71 A CB -0.828 17.795 19.000 -0.629 0.000 0.822 71 A HN 0.364 8.114 8.150 -0.485 0.109 0.447 72 A N -5.182 117.513 122.820 -0.208 0.000 2.131 72 A HA -0.225 4.006 4.320 -0.149 0.000 0.220 72 A C 0.243 177.761 177.584 -0.111 0.000 1.158 72 A CA 2.161 54.108 52.037 -0.149 0.000 0.665 72 A CB -0.229 18.689 19.000 -0.135 0.000 0.795 72 A HN -0.223 7.785 8.150 -0.236 0.000 0.460 73 K N -5.631 114.706 120.400 -0.105 0.000 2.354 73 K HA -0.039 4.242 4.320 -0.065 0.000 0.194 73 K C 1.721 178.282 176.600 -0.064 0.000 1.045 73 K CA 0.068 56.310 56.287 -0.074 0.000 1.026 73 K CB 0.318 32.780 32.500 -0.064 0.000 0.866 73 K HN -0.455 7.528 8.250 -0.128 0.190 0.530 74 L N -1.738 119.439 121.223 -0.077 0.000 2.131 74 L HA -0.327 3.986 4.340 -0.045 0.000 0.210 74 L C 0.074 176.917 176.870 -0.045 0.000 1.092 74 L CA 1.460 56.265 54.840 -0.058 0.000 0.759 74 L CB 0.268 42.287 42.059 -0.067 0.000 0.903 74 L HN -0.477 7.578 8.230 -0.104 0.112 0.435 75 G N -4.724 104.045 108.800 -0.052 0.000 2.335 75 G HA2 -0.006 3.933 3.960 -0.035 0.000 0.291 75 G HA3 -0.006 3.935 3.960 -0.031 0.000 0.291 75 G C -1.449 173.422 174.900 -0.048 0.000 1.261 75 G CA -0.500 44.576 45.100 -0.040 0.000 0.871 75 G HN -0.957 7.273 8.290 -0.067 0.019 0.491 76 D N 1.056 121.433 120.400 -0.038 0.000 2.346 76 D HA -0.022 4.588 4.640 -0.051 0.000 0.248 76 D C 0.063 176.334 176.300 -0.050 0.000 1.173 76 D CA -0.500 53.475 54.000 -0.042 0.000 0.878 76 D CB -0.661 40.123 40.800 -0.028 0.000 0.919 76 D HN 0.203 8.557 8.370 -0.028 0.000 0.513 77 V N -3.818 116.062 119.914 -0.058 0.000 2.928 77 V HA -0.270 3.947 4.120 -0.030 -0.115 0.307 77 V C 0.036 176.068 176.094 -0.103 0.000 1.105 77 V CA 0.210 62.474 62.300 -0.060 0.000 1.223 77 V CB -0.222 31.563 31.823 -0.064 0.000 0.930 77 V HN -0.842 7.191 8.190 -0.062 0.120 0.499 78 N N 3.985 122.627 118.700 -0.097 0.000 2.518 78 N HA -0.062 4.514 4.740 -0.273 0.000 0.266 78 N C -1.011 174.290 175.510 -0.349 0.000 1.196 78 N CA 0.385 53.294 53.050 -0.234 0.000 0.947 78 N CB 0.546 38.978 38.487 -0.091 0.000 1.098 78 N HN -0.176 8.183 8.380 -0.035 0.000 0.450 79 V N -2.828 116.716 119.914 -0.616 0.000 2.686 79 V HA 0.657 4.806 4.120 -0.264 -0.188 0.306 79 V C -1.616 174.051 176.094 -0.711 0.000 1.065 79 V CA -1.711 60.317 62.300 -0.453 0.000 0.894 79 V CB 1.968 33.629 31.823 -0.270 0.000 1.004 79 V HN 0.109 7.828 8.190 -0.784 0.000 0.424 80 Y N 2.521 122.848 120.300 0.046 0.000 2.553 80 Y HA 0.725 5.467 4.550 0.015 -0.183 0.347 80 Y C -0.638 175.287 175.900 0.041 0.000 1.019 80 Y CA -1.866 56.248 58.100 0.023 0.000 1.032 80 Y CB 4.618 43.071 38.460 -0.011 0.000 1.284 80 Y HN 0.404 8.692 8.280 0.012 0.000 0.466 81 T N 3.578 118.252 114.554 0.199 0.000 2.847 81 T HA 0.491 5.103 4.350 0.118 -0.191 0.291 81 T C -1.323 173.409 174.700 0.053 0.000 0.998 81 T CA -0.157 62.015 62.100 0.120 0.000 0.967 81 T CB 1.162 70.102 68.868 0.120 0.000 0.954 81 T HN 0.432 8.812 8.240 0.234 0.000 0.441 82 I N 7.542 128.091 120.570 -0.036 0.000 2.440 82 I HA 0.066 4.309 4.170 -0.112 -0.140 0.294 82 I C -1.429 174.664 176.117 -0.040 0.000 0.995 82 I CA -0.295 60.929 61.300 -0.127 0.000 1.306 82 I CB 0.972 38.739 38.000 -0.389 0.000 1.407 82 I HN 0.937 9.132 8.210 -0.026 0.000 0.501 83 S N 4.612 120.301 115.700 -0.019 0.000 2.661 83 S HA 0.840 5.547 4.470 0.029 -0.220 0.285 83 S C -1.141 173.472 174.600 0.021 0.000 1.138 83 S CA -1.827 56.384 58.200 0.019 0.000 0.855 83 S CB 3.886 67.109 63.200 0.038 0.000 1.136 83 S HN 0.303 8.491 8.310 -0.030 0.104 0.484 84 A N 0.116 122.946 122.820 0.016 0.000 2.346 84 A HA -0.103 4.223 4.320 0.010 0.000 0.255 84 A C -0.256 177.384 177.584 0.093 0.000 1.113 84 A CA 0.197 52.231 52.037 -0.005 0.000 0.798 84 A CB 0.336 19.247 19.000 -0.147 0.000 1.073 84 A HN -0.213 7.951 8.150 0.023 0.000 0.502 85 D N -0.257 120.282 120.400 0.233 0.000 2.144 85 D HA -0.195 4.506 4.640 0.102 0.000 0.200 85 D C 0.470 176.826 176.300 0.094 0.000 0.978 85 D CA 1.654 55.758 54.000 0.174 0.000 0.833 85 D CB 0.336 41.263 40.800 0.212 0.000 0.961 85 D HN 0.382 9.005 8.370 0.422 0.000 0.470 86 L N -0.099 121.191 121.223 0.112 0.000 2.862 86 L HA -0.211 4.173 4.340 0.073 0.000 0.297 86 L C -1.386 175.469 176.870 -0.026 0.000 1.190 86 L CA 0.222 55.105 54.840 0.073 0.000 0.902 86 L CB 0.439 42.569 42.059 0.118 0.000 1.236 86 L HN -0.183 8.110 8.230 0.160 0.033 0.485 87 P HA -0.218 4.073 4.420 -0.215 0.000 0.217 87 P C 0.908 177.964 177.300 -0.407 0.000 1.148 87 P CA 2.209 65.094 63.100 -0.359 0.000 0.828 87 P CB 0.132 31.491 31.700 -0.569 0.000 0.783 88 F N -5.341 114.591 119.950 -0.030 0.000 2.722 88 F HA -0.179 4.309 4.527 -0.064 0.000 0.298 88 F C 0.076 175.835 175.800 -0.069 0.000 1.175 88 F CA 0.744 58.715 58.000 -0.048 0.000 1.462 88 F CB -1.407 37.579 39.000 -0.024 0.000 1.111 88 F HN -0.204 7.843 8.300 -0.351 0.043 0.592 89 A N -4.787 118.053 122.820 0.034 0.000 2.358 89 A HA 0.138 4.589 4.320 0.054 -0.099 0.223 89 A C -0.938 176.638 177.584 -0.014 0.000 1.218 89 A CA 0.916 52.974 52.037 0.035 0.000 0.942 89 A CB 1.218 20.254 19.000 0.060 0.000 1.005 89 A HN -0.012 8.026 8.150 -0.017 0.101 0.514 90 Q N -3.503 116.259 119.800 -0.063 0.000 2.157 90 Q HA 0.176 4.530 4.340 0.023 0.000 0.235 90 Q C 0.789 176.666 176.000 -0.204 0.000 0.803 90 Q CA 0.340 56.120 55.803 -0.039 0.000 0.967 90 Q CB 1.748 30.506 28.738 0.033 0.000 1.150 90 Q HN -0.249 7.971 8.270 -0.083 0.000 0.482 91 A N -0.687 121.905 122.820 -0.379 0.000 1.972 91 A HA -0.207 3.806 4.320 -0.511 0.000 0.219 91 A C -0.011 176.473 177.584 -1.835 0.000 1.169 91 A CA 2.759 54.377 52.037 -0.699 0.000 0.635 91 A CB -0.099 18.635 19.000 -0.443 0.000 0.810 91 A HN 0.016 8.003 8.150 -0.273 0.000 0.446 92 R N -6.043 113.587 120.500 -1.450 0.000 2.433 92 R HA -0.012 1.888 4.340 -4.068 0.000 0.322 92 R C -1.527 174.296 176.300 -0.796 0.000 0.808 92 R CA -0.969 54.040 56.100 -1.819 0.000 1.046 92 R CB 0.537 30.310 30.300 -0.879 0.000 1.740 92 R HN -0.367 7.440 8.270 -0.722 0.030 0.490 93 W N -6.444 114.870 121.300 0.023 0.000 5.121 93 W HA -0.356 4.317 4.660 0.022 0.000 0.372 93 W C 0.917 177.442 176.519 0.010 0.000 1.394 93 W CA -1.120 56.235 57.345 0.017 0.000 0.885 93 W CB -3.926 25.542 29.460 0.014 0.000 2.520 93 W HN -0.202 7.848 8.180 -0.216 0.000 1.455 94 c N -3.065 115.613 118.600 0.129 0.000 2.403 94 c HA -0.196 4.440 4.570 0.110 0.000 0.277 94 c C 2.390 176.543 174.090 0.104 0.000 1.248 94 c CA 2.016 58.403 56.329 0.096 0.000 1.762 94 c CB -1.077 41.451 42.510 0.029 0.000 2.014 94 c HN 0.349 8.584 8.230 0.035 0.016 0.486 95 G N 0.012 108.878 108.800 0.109 0.000 2.448 95 G HA2 -0.160 3.834 3.960 0.056 0.000 0.218 95 G HA3 -0.160 3.856 3.960 0.094 0.000 0.218 95 G C -0.327 174.621 174.900 0.080 0.000 1.135 95 G CA 0.839 45.990 45.100 0.086 0.000 0.784 95 G HN 0.205 8.551 8.290 0.117 0.014 0.543 96 A N -0.245 122.654 122.820 0.131 0.000 2.574 96 A HA 0.198 4.527 4.320 0.015 0.000 0.283 96 A C -1.547 176.055 177.584 0.030 0.000 1.270 96 A CA -1.237 50.842 52.037 0.070 0.000 0.945 96 A CB 0.601 19.654 19.000 0.087 0.000 1.127 96 A HN -0.291 7.796 8.150 0.216 0.193 0.522 97 N N -0.677 118.082 118.700 0.097 0.000 2.518 97 N HA 0.005 4.748 4.740 0.003 0.000 0.254 97 N C 0.241 175.769 175.510 0.030 0.000 0.979 97 N CA -0.082 53.021 53.050 0.089 0.000 0.930 97 N CB -0.064 38.568 38.487 0.241 0.000 1.152 97 N HN -0.848 7.523 8.380 0.110 0.075 0.505 98 G N 3.474 112.265 108.800 -0.014 0.000 2.232 98 G HA2 -0.187 3.758 3.960 -0.025 0.000 0.226 98 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.226 98 G C -0.858 174.018 174.900 -0.039 0.000 0.996 98 G CA 0.248 45.335 45.100 -0.022 0.000 0.626 98 G HN 0.270 8.533 8.290 -0.045 0.000 0.509 99 I N -2.071 118.471 120.570 -0.047 0.000 2.503 99 I HA 0.297 4.429 4.170 -0.063 0.000 0.277 99 I C -1.097 174.975 176.117 -0.076 0.000 1.078 99 I CA -2.895 58.367 61.300 -0.063 0.000 1.184 99 I CB -1.534 36.424 38.000 -0.070 0.000 1.353 99 I HN -0.519 7.589 8.210 -0.039 0.079 0.490 100 D N 7.283 127.635 120.400 -0.080 0.000 2.271 100 D HA -0.312 4.262 4.640 -0.111 0.000 0.207 100 D C 0.300 176.547 176.300 -0.089 0.000 0.983 100 D CA 2.331 56.276 54.000 -0.091 0.000 0.878 100 D CB 0.279 41.031 40.800 -0.081 0.000 0.920 100 D HN 0.557 8.884 8.370 -0.072 0.000 0.479 101 K N -3.258 117.087 120.400 -0.092 0.000 2.211 101 K HA -0.181 4.083 4.320 -0.094 0.000 0.203 101 K C 0.368 176.884 176.600 -0.140 0.000 1.050 101 K CA 0.801 57.023 56.287 -0.109 0.000 0.945 101 K CB 0.018 32.447 32.500 -0.118 0.000 0.732 101 K HN -0.381 7.765 8.250 -0.088 0.052 0.451 102 V N -1.667 118.174 119.914 -0.122 0.000 2.775 102 V HA -0.090 4.109 4.120 -0.203 -0.201 0.299 102 V C -0.446 175.620 176.094 -0.048 0.000 1.062 102 V CA -0.337 61.894 62.300 -0.115 0.000 1.063 102 V CB 0.265 32.051 31.823 -0.062 0.000 0.994 102 V HN -0.479 7.497 8.190 -0.100 0.154 0.483 103 E N 5.354 125.572 120.200 0.030 0.000 2.266 103 E HA 0.263 4.655 4.350 0.071 0.000 0.268 103 E C -1.316 175.408 176.600 0.207 0.000 0.879 103 E CA -2.117 54.370 56.400 0.145 0.000 0.762 103 E CB 3.395 33.252 29.700 0.261 0.000 1.199 103 E HN -0.311 8.041 8.360 -0.013 0.000 0.422 104 T N 4.016 118.671 114.554 0.168 0.000 2.845 104 T HA 0.504 5.137 4.350 0.154 -0.190 0.288 104 T C -1.240 173.525 174.700 0.108 0.000 0.980 104 T CA -0.595 61.602 62.100 0.162 0.000 1.071 104 T CB 0.963 69.963 68.868 0.219 0.000 0.941 104 T HN 0.072 8.399 8.240 0.145 0.000 0.487 105 L N 2.998 124.250 121.223 0.049 0.000 2.323 105 L HA 0.540 4.992 4.340 -0.013 -0.121 0.265 105 L C -1.113 175.743 176.870 -0.023 0.000 1.012 105 L CA -1.238 53.587 54.840 -0.025 0.000 0.820 105 L CB 4.539 46.520 42.059 -0.130 0.000 1.334 105 L HN 0.911 9.072 8.230 0.048 0.098 0.427 106 S N 0.748 116.432 115.700 -0.026 0.000 2.112 106 S HA 0.432 5.073 4.470 0.020 -0.159 0.151 106 S C -0.253 174.347 174.600 -0.000 0.000 1.723 106 S CA -0.624 57.579 58.200 0.006 0.000 1.263 106 S CB 0.207 63.420 63.200 0.022 0.000 1.194 106 S HN 0.719 8.893 8.310 -0.036 0.114 0.419 107 D N 5.785 126.174 120.400 -0.019 0.000 2.178 107 D HA -0.263 4.369 4.640 -0.014 0.000 0.202 107 D C 0.672 176.994 176.300 0.037 0.000 0.974 107 D CA 2.431 56.426 54.000 -0.009 0.000 0.841 107 D CB 0.196 40.972 40.800 -0.040 0.000 0.953 107 D HN -0.361 7.984 8.370 -0.041 0.000 0.478 108 H N 0.413 119.450 119.070 -0.055 0.000 2.518 108 H HA -0.162 4.326 4.556 -0.114 0.000 0.294 108 H C 1.320 176.603 175.328 -0.075 0.000 1.083 108 H CA 1.876 57.880 56.048 -0.073 0.000 1.264 108 H CB -0.182 29.557 29.762 -0.038 0.000 1.370 108 H HN -0.417 7.925 8.280 0.152 0.029 0.560 109 R N -2.249 118.187 120.500 -0.107 0.000 2.148 109 R HA -0.206 3.995 4.340 -0.231 0.000 0.227 109 R C 0.981 177.205 176.300 -0.128 0.000 1.103 109 R CA 2.492 58.504 56.100 -0.146 0.000 0.983 109 R CB 0.647 30.907 30.300 -0.067 0.000 0.874 109 R HN -0.469 7.713 8.270 -0.014 0.079 0.451 110 D N -4.418 115.928 120.400 -0.089 0.000 2.449 110 D HA 0.053 4.650 4.640 -0.071 0.000 0.255 110 D C -0.046 176.211 176.300 -0.072 0.000 1.121 110 D CA 0.251 54.215 54.000 -0.061 0.000 0.830 110 D CB 2.572 43.365 40.800 -0.013 0.000 1.280 110 D HN -0.203 7.988 8.370 -0.066 0.139 0.522 111 M N -3.586 115.959 119.600 -0.091 0.000 2.843 111 M HA -0.485 4.109 4.480 -0.098 -0.173 0.171 111 M C 0.403 176.678 176.300 -0.042 0.000 0.656 111 M CA 0.951 56.166 55.300 -0.141 0.000 0.629 111 M CB -2.926 29.429 32.600 -0.408 0.000 2.287 111 M HN 0.368 8.521 8.290 -0.060 0.101 0.348 112 S N 0.048 115.774 115.700 0.042 0.000 2.359 112 S HA -0.317 4.214 4.470 0.101 0.000 0.224 112 S C 1.438 176.089 174.600 0.085 0.000 1.035 112 S CA 4.821 63.098 58.200 0.128 0.000 1.018 112 S CB -0.168 63.173 63.200 0.236 0.000 0.876 112 S HN -0.176 8.080 8.310 0.040 0.078 0.448 113 F N 1.720 121.533 119.950 -0.227 0.000 2.134 113 F HA -0.246 3.306 4.527 -1.625 0.000 0.299 113 F C 1.439 177.011 175.800 -0.380 0.000 1.097 113 F CA 2.861 60.382 58.000 -0.797 0.000 1.264 113 F CB -0.058 38.444 39.000 -0.829 0.000 1.001 113 F HN 0.180 8.914 8.300 0.145 -0.347 0.479 114 G N -1.666 107.194 108.800 0.101 0.000 2.476 114 G HA2 -0.486 3.639 3.960 0.275 0.000 0.218 114 G HA3 -0.486 3.538 3.960 0.107 0.000 0.218 114 G C 1.211 176.200 174.900 0.148 0.000 1.164 114 G CA 2.140 47.334 45.100 0.157 0.000 0.768 114 G HN 0.108 8.955 8.290 0.119 -0.485 0.560 115 E N 2.744 123.003 120.200 0.097 0.000 2.046 115 E HA -0.291 4.202 4.350 0.238 0.000 0.190 115 E C 2.643 179.277 176.600 0.058 0.000 0.982 115 E CA 2.565 59.050 56.400 0.142 0.000 0.800 115 E CB -0.002 29.780 29.700 0.136 0.000 0.756 115 E HN 0.120 8.502 8.360 0.037 0.000 0.449 116 A N 0.310 123.122 122.820 -0.012 0.000 1.972 116 A HA -0.163 4.204 4.320 0.077 0.000 0.219 116 A C 1.537 179.089 177.584 -0.052 0.000 1.169 116 A CA 2.751 54.799 52.037 0.019 0.000 0.635 116 A CB -0.099 18.975 19.000 0.123 0.000 0.810 116 A HN -0.017 8.110 8.150 -0.038 0.000 0.446 117 F N -5.621 113.992 119.950 -0.561 0.000 2.664 117 F HA 0.112 4.406 4.527 -0.389 0.000 0.303 117 F C 0.034 175.784 175.800 -0.084 0.000 1.092 117 F CA -1.576 56.111 58.000 -0.522 0.000 1.305 117 F CB 0.836 39.116 39.000 -1.200 0.000 1.054 117 F HN -0.138 7.996 8.300 -0.276 0.000 0.565 118 G N -0.498 108.365 108.800 0.103 0.000 2.258 118 G HA2 -0.470 3.676 3.960 0.112 0.000 0.274 118 G HA3 -0.470 3.696 3.960 0.086 -0.154 0.274 118 G C 0.443 175.484 174.900 0.236 0.000 1.021 118 G CA 1.442 46.623 45.100 0.135 0.000 0.798 118 G HN 0.135 8.239 8.290 0.043 0.212 0.507 119 V N -6.507 113.616 119.914 0.349 0.000 3.608 119 V HA 0.019 4.409 4.120 0.450 0.000 0.269 119 V C -0.500 175.799 176.094 0.341 0.000 1.245 119 V CA -0.759 61.797 62.300 0.428 0.000 1.138 119 V CB -0.533 31.619 31.823 0.549 0.000 0.841 119 V HN -0.523 7.807 8.190 0.282 0.030 0.451 120 Y N 5.329 125.711 120.300 0.137 0.000 2.677 120 Y HA -0.035 4.689 4.550 0.089 -0.121 0.335 120 Y C -1.343 174.591 175.900 0.055 0.000 1.162 120 Y CA -1.487 56.666 58.100 0.090 0.000 1.483 120 Y CB -1.528 36.980 38.460 0.079 0.000 1.209 120 Y HN -0.245 8.129 8.280 0.369 0.127 0.528 121 I N 8.775 129.405 120.570 0.100 0.000 2.452 121 I HA -0.201 4.054 4.170 -0.076 -0.131 0.287 121 I C 0.567 176.505 176.117 -0.298 0.000 1.079 121 I CA 0.915 62.170 61.300 -0.075 0.000 1.387 121 I CB -0.361 37.618 38.000 -0.035 0.000 1.404 121 I HN 0.837 9.192 8.210 0.242 0.000 0.522 122 K N 8.797 129.006 120.400 -0.319 0.000 2.026 122 K HA -0.406 3.553 4.320 -0.601 0.000 0.208 122 K C 1.082 177.543 176.600 -0.232 0.000 1.048 122 K CA 3.537 59.607 56.287 -0.361 0.000 0.929 122 K CB -0.022 32.336 32.500 -0.237 0.000 0.713 122 K HN 0.553 8.563 8.250 -0.216 0.110 0.439 123 E N -3.336 116.771 120.200 -0.155 0.000 2.158 123 E HA -0.139 4.153 4.350 -0.096 0.000 0.191 123 E C 1.453 177.986 176.600 -0.111 0.000 0.982 123 E CA 2.001 58.335 56.400 -0.110 0.000 0.823 123 E CB -0.120 29.529 29.700 -0.084 0.000 0.766 123 E HN -0.509 7.766 8.360 -0.142 0.000 0.468 124 L N -3.351 117.788 121.223 -0.141 0.000 2.609 124 L HA 0.073 4.310 4.340 -0.172 0.000 0.230 124 L C -0.657 176.143 176.870 -0.118 0.000 1.087 124 L CA 0.126 54.855 54.840 -0.185 0.000 0.874 124 L CB 1.406 43.259 42.059 -0.343 0.000 1.114 124 L HN -0.631 7.512 8.230 -0.146 0.000 0.488 125 R N -3.614 116.865 120.500 -0.035 0.000 3.416 125 R HA -0.407 4.250 4.340 0.342 -0.111 0.263 125 R C -1.927 174.418 176.300 0.075 0.000 1.053 125 R CA 1.249 57.450 56.100 0.168 0.000 0.705 125 R CB -3.278 27.149 30.300 0.213 0.000 1.124 125 R HN -0.383 7.832 8.270 -0.091 0.000 0.444 126 L N -4.540 116.687 121.223 0.005 0.000 2.301 126 L HA 0.268 4.478 4.340 -0.217 0.000 0.264 126 L C -0.774 176.132 176.870 0.059 0.000 1.016 126 L CA -2.883 51.910 54.840 -0.080 0.000 0.821 126 L CB 3.965 45.932 42.059 -0.152 0.000 1.346 126 L HN -0.704 7.542 8.230 0.026 0.000 0.429 127 L N 0.050 121.297 121.223 0.040 0.000 2.453 127 L HA -0.092 4.490 4.340 0.199 -0.122 0.272 127 L C 0.531 177.504 176.870 0.173 0.000 1.182 127 L CA 0.236 55.158 54.840 0.136 0.000 0.858 127 L CB -1.143 40.978 42.059 0.104 0.000 1.120 127 L HN 0.343 8.548 8.230 -0.042 0.000 0.474 128 A N 4.017 126.979 122.820 0.237 0.000 2.425 128 A HA -0.018 4.447 4.320 0.241 0.000 0.242 128 A C -1.448 176.284 177.584 0.247 0.000 1.077 128 A CA 0.006 52.201 52.037 0.263 0.000 0.781 128 A CB 0.808 20.010 19.000 0.336 0.000 1.020 128 A HN 0.496 8.698 8.150 0.276 0.113 0.494 129 R N 1.263 121.893 120.500 0.217 0.000 2.288 129 R HA -0.045 4.568 4.340 0.129 -0.196 0.330 129 R C -0.624 175.749 176.300 0.122 0.000 1.069 129 R CA -0.198 55.990 56.100 0.148 0.000 0.941 129 R CB -0.821 29.549 30.300 0.117 0.000 0.998 129 R HN 0.387 8.796 8.270 0.233 0.000 0.452 130 S N 4.836 120.568 115.700 0.054 0.000 2.656 130 S HA 0.639 5.070 4.470 -0.214 -0.089 0.273 130 S C -2.587 171.852 174.600 -0.268 0.000 1.168 130 S CA -0.873 57.231 58.200 -0.159 0.000 0.817 130 S CB 4.184 67.305 63.200 -0.131 0.000 1.146 130 S HN 0.264 8.517 8.310 0.081 0.106 0.475 131 V N -0.082 119.462 119.914 -0.616 0.000 2.969 131 V HA 0.723 4.924 4.120 -0.139 -0.165 0.304 131 V C -2.808 172.956 176.094 -0.550 0.000 1.192 131 V CA -1.443 60.620 62.300 -0.395 0.000 0.962 131 V CB 3.661 35.260 31.823 -0.374 0.000 1.045 131 V HN 0.146 7.749 8.190 -0.977 0.000 0.428 132 F N 4.739 124.849 119.950 0.265 0.000 2.626 132 F HA 0.438 5.350 4.527 0.394 -0.149 0.311 132 F C -1.794 174.227 175.800 0.370 0.000 1.088 132 F CA -1.543 56.674 58.000 0.362 0.000 0.949 132 F CB 4.598 43.861 39.000 0.438 0.000 1.322 132 F HN 0.651 9.153 8.300 0.338 0.000 0.461 133 V N -0.958 119.290 119.914 0.556 0.000 2.760 133 V HA 0.585 5.061 4.120 0.368 -0.135 0.309 133 V C -1.786 174.526 176.094 0.363 0.000 1.077 133 V CA -1.062 61.477 62.300 0.398 0.000 0.910 133 V CB 3.562 35.571 31.823 0.309 0.000 1.008 133 V HN 0.308 8.858 8.190 0.599 0.000 0.424 134 L N 5.184 126.583 121.223 0.295 0.000 2.410 134 L HA 0.543 5.218 4.340 0.254 -0.183 0.270 134 L C -1.396 175.585 176.870 0.185 0.000 0.983 134 L CA -0.992 54.002 54.840 0.257 0.000 0.822 134 L CB 3.839 46.071 42.059 0.289 0.000 1.285 134 L HN 1.004 9.392 8.230 0.263 0.000 0.409 135 D N 3.734 124.225 120.400 0.153 0.000 2.361 135 D HA -0.090 4.612 4.640 0.103 0.000 0.239 135 D C 1.137 177.501 176.300 0.106 0.000 1.200 135 D CA 0.400 54.468 54.000 0.114 0.000 0.915 135 D CB 1.799 42.658 40.800 0.098 0.000 1.170 135 D HN 0.397 8.863 8.370 0.159 0.000 0.444 136 E N 1.814 122.063 120.200 0.082 0.000 2.147 136 E HA -0.410 4.107 4.350 0.077 -0.120 0.199 136 E C 1.986 178.628 176.600 0.069 0.000 1.005 136 E CA 3.434 59.876 56.400 0.071 0.000 0.810 136 E CB -0.146 29.586 29.700 0.053 0.000 0.736 136 E HN 0.360 8.764 8.360 0.073 0.000 0.460 137 N N -3.265 115.475 118.700 0.066 0.000 2.521 137 N HA -0.186 4.582 4.740 0.047 0.000 0.188 137 N C 0.680 176.232 175.510 0.071 0.000 1.146 137 N CA 0.845 53.929 53.050 0.057 0.000 0.893 137 N CB 0.323 38.837 38.487 0.046 0.000 0.975 137 N HN 0.021 8.809 8.380 0.067 -0.368 0.451 138 G N -2.187 106.674 108.800 0.102 0.000 2.175 138 G HA2 -0.477 3.589 3.960 0.176 0.000 0.244 138 G HA3 -0.477 3.557 3.960 0.123 0.000 0.244 138 G C -1.457 173.534 174.900 0.151 0.000 0.982 138 G CA -0.008 45.176 45.100 0.141 0.000 0.641 138 G HN 0.379 8.541 8.290 0.108 0.192 0.527 139 K N 1.921 122.391 120.400 0.117 0.000 2.383 139 K HA -0.065 4.437 4.320 0.084 -0.131 0.286 139 K C 0.106 176.787 176.600 0.136 0.000 1.051 139 K CA -0.594 55.754 56.287 0.101 0.000 0.974 139 K CB 0.524 33.068 32.500 0.074 0.000 0.968 139 K HN -0.515 7.753 8.250 0.103 0.043 0.475 140 V N 6.345 126.336 119.914 0.130 0.000 2.557 140 V HA -0.102 4.347 4.120 0.257 -0.175 0.301 140 V C -0.485 175.700 176.094 0.153 0.000 1.026 140 V CA 0.600 63.003 62.300 0.172 0.000 1.137 140 V CB -0.657 31.233 31.823 0.111 0.000 0.917 140 V HN 0.570 8.809 8.190 0.082 0.000 0.484 141 V N 7.286 127.324 119.914 0.206 0.000 3.604 141 V HA 0.234 4.441 4.120 0.144 0.000 0.277 141 V C -1.461 174.798 176.094 0.275 0.000 1.399 141 V CA -0.883 61.533 62.300 0.193 0.000 1.034 141 V CB 1.499 33.428 31.823 0.176 0.000 0.824 141 V HN 0.775 9.012 8.190 0.265 0.112 0.439 142 Y N -2.396 117.998 120.300 0.157 0.000 2.581 142 Y HA 0.048 4.651 4.550 0.087 0.000 0.337 142 Y C -2.778 173.220 175.900 0.162 0.000 1.108 142 Y CA -0.461 57.713 58.100 0.124 0.000 1.033 142 Y CB 4.090 42.617 38.460 0.112 0.000 1.318 142 Y HN -0.738 7.760 8.280 0.364 0.000 0.459 143 A N 3.521 126.106 122.820 -0.392 0.000 2.517 143 A HA 0.577 4.839 4.320 -0.347 -0.150 0.297 143 A C -2.450 174.726 177.584 -0.681 0.000 1.050 143 A CA -0.370 51.469 52.037 -0.331 0.000 0.694 143 A CB 2.996 22.019 19.000 0.038 0.000 1.277 143 A HN 0.145 7.599 8.150 -1.160 0.000 0.400 144 E N 2.375 122.142 120.200 -0.722 0.000 2.372 144 E HA 0.292 4.464 4.350 -0.297 0.000 0.279 144 E C -2.421 173.814 176.600 -0.607 0.000 0.946 144 E CA -0.986 55.145 56.400 -0.449 0.000 0.769 144 E CB 4.168 33.783 29.700 -0.141 0.000 1.230 144 E HN 0.223 7.932 8.360 -1.085 0.000 0.442 145 Y N 2.104 122.340 120.300 -0.105 0.000 2.326 145 Y HA 0.226 4.755 4.550 -0.035 0.000 0.331 145 Y C -0.568 175.319 175.900 -0.022 0.000 0.962 145 Y CA -1.295 56.784 58.100 -0.036 0.000 1.167 145 Y CB 1.651 40.121 38.460 0.017 0.000 1.148 145 Y HN 0.177 8.518 8.280 0.101 0.000 0.463 146 V N 4.284 124.270 119.914 0.121 0.000 2.521 146 V HA -0.116 4.025 4.120 0.035 0.000 0.286 146 V C 0.508 176.647 176.094 0.074 0.000 1.034 146 V CA 0.285 62.622 62.300 0.062 0.000 1.045 146 V CB -0.223 31.619 31.823 0.032 0.000 0.974 146 V HN -0.004 8.256 8.190 0.117 0.000 0.480 147 S N 4.541 120.266 115.700 0.042 0.000 2.465 147 S HA -0.290 4.207 4.470 0.044 0.000 0.241 147 S C 0.129 174.746 174.600 0.029 0.000 1.000 147 S CA 2.433 60.652 58.200 0.032 0.000 0.964 147 S CB 0.507 63.713 63.200 0.010 0.000 0.763 147 S HN 0.395 8.722 8.310 0.027 0.000 0.512 148 E N -1.747 118.465 120.200 0.019 0.000 2.260 148 E HA 0.339 4.799 4.350 0.027 -0.094 0.266 148 E C -0.603 176.000 176.600 0.004 0.000 0.887 148 E CA -0.762 55.642 56.400 0.007 0.000 0.777 148 E CB 1.728 31.413 29.700 -0.024 0.000 1.205 148 E HN -0.667 7.636 8.360 0.016 0.067 0.414 149 A N 7.337 130.169 122.820 0.019 0.000 2.015 149 A HA -0.124 4.241 4.320 0.074 0.000 0.219 149 A C 0.060 177.595 177.584 -0.081 0.000 1.163 149 A CA 3.090 55.147 52.037 0.033 0.000 0.646 149 A CB 0.209 19.329 19.000 0.201 0.000 0.806 149 A HN 0.909 8.988 8.150 0.058 0.106 0.448 150 T N -7.960 106.475 114.554 -0.199 0.000 3.194 150 T HA -0.122 4.115 4.350 -0.189 0.000 0.251 150 T C -0.414 174.247 174.700 -0.066 0.000 1.132 150 T CA -0.039 61.943 62.100 -0.197 0.000 1.028 150 T CB -0.469 68.213 68.868 -0.309 0.000 0.976 150 T HN 0.112 8.190 8.240 -0.213 0.034 0.535 151 N N 0.866 119.555 118.700 -0.019 0.000 2.545 151 N HA 0.094 4.898 4.740 0.106 0.000 0.289 151 N C -2.696 172.867 175.510 0.088 0.000 1.279 151 N CA -1.331 51.741 53.050 0.036 0.000 0.824 151 N CB 2.559 41.025 38.487 -0.034 0.000 1.395 151 N HN -0.670 7.500 8.380 -0.029 0.193 0.526 152 H N -4.573 114.489 119.070 -0.014 0.000 2.747 152 H HA 0.559 5.102 4.556 -0.021 0.000 0.371 152 H C -2.339 172.987 175.328 -0.004 0.000 1.161 152 H CA -3.416 52.627 56.048 -0.008 0.000 1.167 152 H CB 1.102 30.870 29.762 0.010 0.000 1.732 152 H HN 0.192 8.340 8.280 -0.220 0.000 0.544 153 P HA 0.101 4.472 4.420 -0.081 0.000 0.279 153 P C -1.821 175.479 177.300 0.001 0.000 1.276 153 P CA -1.216 61.861 63.100 -0.037 0.000 0.801 153 P CB 2.097 33.781 31.700 -0.026 0.000 1.127 154 N N -0.457 118.218 118.700 -0.041 0.000 2.452 154 N HA -0.217 4.457 4.740 -0.110 0.000 0.266 154 N C -0.052 175.419 175.510 -0.065 0.000 1.209 154 N CA 0.492 53.492 53.050 -0.083 0.000 0.929 154 N CB -0.046 38.382 38.487 -0.098 0.000 1.063 154 N HN 0.156 8.514 8.380 -0.037 0.000 0.472 155 Y N 1.818 122.123 120.300 0.008 0.000 2.482 155 Y HA 0.210 4.670 4.550 -0.150 0.000 0.270 155 Y C 0.387 176.341 175.900 0.089 0.000 1.152 155 Y CA -0.262 57.843 58.100 0.009 0.000 1.292 155 Y CB 0.010 38.526 38.460 0.093 0.000 1.070 155 Y HN 0.282 8.340 8.280 -0.369 0.000 0.528 156 E N 2.388 122.463 120.200 -0.209 0.000 2.106 156 E HA -0.412 3.962 4.350 0.040 0.000 0.192 156 E C 2.089 178.659 176.600 -0.050 0.000 0.984 156 E CA 3.360 59.706 56.400 -0.090 0.000 0.806 156 E CB -0.553 29.045 29.700 -0.171 0.000 0.750 156 E HN 0.273 8.648 8.360 -0.413 -0.263 0.458 157 K N -1.642 118.691 120.400 -0.112 0.000 2.026 157 K HA -0.046 4.240 4.320 -0.058 0.000 0.208 157 K C 0.063 176.393 176.600 -0.449 0.000 1.048 157 K CA 5.016 61.208 56.287 -0.158 0.000 0.929 157 K CB -1.819 30.666 32.500 -0.025 0.000 0.713 157 K HN -0.610 7.763 8.250 -0.116 -0.193 0.439 158 P HA -0.127 3.712 4.420 -0.968 0.000 0.218 158 P C 1.283 178.538 177.300 -0.074 0.000 1.149 158 P CA 2.557 65.279 63.100 -0.630 0.000 0.817 158 P CB -0.442 30.993 31.700 -0.442 0.000 0.785 159 I N -1.168 119.440 120.570 0.063 0.000 2.179 159 I HA -0.501 3.665 4.170 -0.008 0.000 0.242 159 I C 2.111 178.229 176.117 0.002 0.000 1.088 159 I CA 2.872 64.193 61.300 0.036 0.000 1.357 159 I CB -1.137 36.918 38.000 0.091 0.000 1.051 159 I HN -0.595 7.591 8.210 0.108 0.088 0.409 160 E N -0.429 119.767 120.200 -0.006 0.000 2.077 160 E HA -0.389 3.968 4.350 0.011 0.000 0.193 160 E C 2.351 178.966 176.600 0.026 0.000 0.989 160 E CA 3.455 59.860 56.400 0.009 0.000 0.800 160 E CB -0.354 29.353 29.700 0.012 0.000 0.746 160 E HN 0.505 8.745 8.360 -0.022 0.107 0.452 161 A N -0.532 122.305 122.820 0.028 0.000 1.908 161 A HA -0.361 4.021 4.320 0.104 0.000 0.218 161 A C 1.858 179.488 177.584 0.077 0.000 1.181 161 A CA 3.120 55.209 52.037 0.086 0.000 0.627 161 A CB -0.699 18.396 19.000 0.157 0.000 0.818 161 A HN -0.103 8.033 8.150 -0.024 0.000 0.445 162 A N -1.830 121.021 122.820 0.052 0.000 1.898 162 A HA -0.416 3.944 4.320 0.066 0.000 0.216 162 A C 1.841 179.439 177.584 0.025 0.000 1.181 162 A CA 2.891 54.953 52.037 0.042 0.000 0.620 162 A CB -0.590 18.416 19.000 0.010 0.000 0.819 162 A HN 0.080 8.247 8.150 0.029 0.000 0.442 163 K N -0.898 119.510 120.400 0.014 0.000 2.044 163 K HA -0.437 3.884 4.320 0.003 0.000 0.210 163 K C 2.286 178.899 176.600 0.022 0.000 1.049 163 K CA 3.523 59.816 56.287 0.011 0.000 0.927 163 K CB -0.112 32.393 32.500 0.008 0.000 0.713 163 K HN 0.210 8.292 8.250 0.010 0.173 0.443 164 A N -2.965 119.875 122.820 0.033 0.000 2.032 164 A HA -0.204 4.135 4.320 0.031 0.000 0.221 164 A C 1.491 179.098 177.584 0.039 0.000 1.165 164 A CA 2.651 54.711 52.037 0.038 0.000 0.645 164 A CB -0.602 18.429 19.000 0.050 0.000 0.807 164 A HN 0.089 8.153 8.150 0.036 0.108 0.453 165 L N -3.942 117.308 121.223 0.044 0.000 2.145 165 L HA -0.198 4.167 4.340 0.043 0.000 0.201 165 L C 1.786 178.674 176.870 0.031 0.000 1.075 165 L CA 1.682 56.548 54.840 0.043 0.000 0.773 165 L CB 0.356 42.448 42.059 0.056 0.000 0.936 165 L HN -0.737 7.385 8.230 0.046 0.135 0.451 166 V N -1.838 118.090 119.914 0.023 0.000 2.343 166 V HA -0.332 3.797 4.120 0.016 0.000 0.247 166 V C 1.050 177.150 176.094 0.010 0.000 1.051 166 V CA 2.081 64.389 62.300 0.013 0.000 1.036 166 V CB -0.333 31.491 31.823 0.002 0.000 0.654 166 V HN -0.259 7.945 8.190 0.024 0.000 0.451 167 K N 0.000 120.406 120.400 0.011 0.000 2.780 167 K HA 0.000 4.322 4.320 0.004 0.000 0.191 167 K CA 0.000 56.292 56.287 0.008 0.000 0.838 167 K CB 0.000 32.507 32.500 0.011 0.000 1.064 167 K HN 0.000 8.231 8.250 0.013 0.027 0.543