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 1wjj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSTV KRKPVFVKVE QLKPGTTGHT LTVKVIEANI VVPVTRKTRP DATA SEQUENCE ASSLSRPSQP SRIVECLIGD ETGCILFTAR NDQVDLMKPG ATVILRNSRI DATA SEQUENCE DMFKGTMRLG VDKWGRIEAT GAASFTVKED NNLSLVEYES GPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -1.390 114.309 115.700 -0.002 0.000 3.547 2 S HA -0.114 4.355 4.470 -0.002 0.000 0.832 2 S C -0.831 173.768 174.600 -0.002 0.000 1.254 2 S CA 0.129 58.328 58.200 -0.002 0.000 0.991 2 S CB 0.699 63.898 63.200 -0.002 0.000 0.544 2 S HN -0.041 8.268 8.310 -0.001 0.000 0.369 3 S N 0.303 116.002 115.700 -0.002 0.000 3.770 3 S HA 0.038 4.507 4.470 -0.002 0.000 0.238 3 S C -0.742 173.857 174.600 -0.002 0.000 1.143 3 S CA 0.129 58.328 58.200 -0.002 0.000 0.869 3 S CB 1.108 64.306 63.200 -0.002 0.000 1.057 3 S HN 0.229 8.538 8.310 -0.002 0.000 0.507 4 G N 1.416 110.214 108.800 -0.002 0.000 3.307 4 G HA2 -0.083 3.875 3.960 -0.002 0.000 0.686 4 G HA3 -0.083 3.875 3.960 -0.002 0.000 0.686 4 G C -1.628 173.270 174.900 -0.003 0.000 0.983 4 G CA -0.303 44.795 45.100 -0.002 0.000 0.804 4 G HN -0.428 7.860 8.290 -0.002 0.000 0.531 5 S N 1.624 117.323 115.700 -0.003 0.000 2.543 5 S HA 0.211 4.679 4.470 -0.003 0.000 0.273 5 S C -1.307 173.291 174.600 -0.003 0.000 1.152 5 S CA -0.547 57.652 58.200 -0.003 0.000 0.910 5 S CB 1.282 64.480 63.200 -0.003 0.000 1.105 5 S HN 0.085 8.394 8.310 -0.002 0.000 0.465 6 S N 1.930 117.628 115.700 -0.003 0.000 2.632 6 S HA 0.865 5.333 4.470 -0.003 0.000 0.289 6 S C -1.772 172.826 174.600 -0.004 0.000 1.115 6 S CA -0.800 57.398 58.200 -0.003 0.000 0.889 6 S CB 1.732 64.930 63.200 -0.003 0.000 1.116 6 S HN 0.725 9.033 8.310 -0.004 0.000 0.486 7 G N 1.419 110.217 108.800 -0.003 0.000 2.326 7 G HA2 0.029 3.987 3.960 -0.004 0.000 0.299 7 G HA3 0.029 3.987 3.960 -0.004 0.000 0.299 7 G C -1.445 173.453 174.900 -0.003 0.000 1.643 7 G CA -0.436 44.661 45.100 -0.004 0.000 0.916 7 G HN 0.519 8.807 8.290 -0.003 0.000 0.700 8 S N 2.143 117.840 115.700 -0.003 0.000 3.472 8 S HA 0.044 4.513 4.470 -0.003 0.000 0.247 8 S C -0.516 174.082 174.600 -0.003 0.000 1.084 8 S CA 0.153 58.352 58.200 -0.003 0.000 0.795 8 S CB 1.205 64.404 63.200 -0.002 0.000 0.892 8 S HN 0.129 8.437 8.310 -0.004 0.000 0.513 9 T N 4.097 118.649 114.554 -0.003 0.000 0.877 9 T HA -0.178 4.170 4.350 -0.004 0.000 0.737 9 T C -1.246 173.452 174.700 -0.002 0.000 0.986 9 T CA 1.112 63.210 62.100 -0.003 0.000 3.897 9 T CB 0.102 68.968 68.868 -0.005 0.000 2.204 9 T HN 0.128 8.366 8.240 -0.003 0.000 0.386 10 V N -1.581 118.332 119.914 -0.001 0.000 2.383 10 V HA 0.293 4.413 4.120 0.001 0.000 0.261 10 V C -0.670 175.424 176.094 0.001 0.000 0.987 10 V CA -1.432 60.868 62.300 0.000 0.000 0.853 10 V CB 0.812 32.635 31.823 0.000 0.000 1.095 10 V HN -0.116 8.073 8.190 -0.002 0.000 0.461 11 K N 4.106 124.507 120.400 0.002 0.000 2.000 11 K HA -0.222 4.100 4.320 0.003 0.000 0.218 11 K C -0.038 176.566 176.600 0.007 0.000 1.053 11 K CA 1.676 57.965 56.287 0.004 0.000 0.946 11 K CB 0.033 32.535 32.500 0.003 0.000 0.723 11 K HN 0.429 8.679 8.250 0.001 0.000 0.446 12 R N -3.328 117.177 120.500 0.008 0.000 2.448 12 R HA -0.190 4.156 4.340 0.011 0.000 0.336 12 R C -1.760 174.549 176.300 0.015 0.000 1.038 12 R CA 0.519 56.625 56.100 0.010 0.000 0.804 12 R CB -0.389 29.915 30.300 0.007 0.000 2.350 12 R HN 0.058 8.332 8.270 0.008 0.000 0.484 13 K N 1.526 121.938 120.400 0.020 0.000 2.660 13 K HA 0.292 4.628 4.320 0.027 0.000 0.285 13 K C -2.572 174.053 176.600 0.041 0.000 0.997 13 K CA -1.700 54.605 56.287 0.030 0.000 0.861 13 K CB 1.245 33.764 32.500 0.031 0.000 1.469 13 K HN -0.402 7.860 8.250 0.020 0.000 0.395 14 P HA 0.190 4.654 4.420 0.072 0.000 0.307 14 P C -0.573 176.797 177.300 0.116 0.000 1.306 14 P CA -0.651 62.501 63.100 0.087 0.000 0.742 14 P CB 0.510 32.267 31.700 0.094 0.000 1.349 15 V N -3.749 116.281 119.914 0.193 0.000 2.548 15 V HA -0.154 4.011 4.120 0.075 0.000 0.249 15 V C 0.026 176.200 176.094 0.133 0.000 1.055 15 V CA 1.091 63.506 62.300 0.191 0.000 1.065 15 V CB -0.239 31.763 31.823 0.299 0.000 0.681 15 V HN -0.105 8.214 8.190 0.216 0.000 0.462 16 F N -3.855 116.105 119.950 0.016 0.000 2.523 16 F HA 0.341 4.956 4.527 0.031 -0.069 0.329 16 F C -0.376 175.434 175.800 0.017 0.000 1.061 16 F CA -1.535 56.477 58.000 0.020 0.000 0.967 16 F CB 2.421 41.429 39.000 0.013 0.000 1.218 16 F HN -0.891 7.708 8.300 0.522 0.014 0.480 17 V N -0.219 119.807 119.914 0.188 0.000 3.262 17 V HA 0.229 4.409 4.120 0.099 0.000 0.313 17 V C -1.568 174.572 176.094 0.077 0.000 1.070 17 V CA -1.773 60.599 62.300 0.120 0.000 1.049 17 V CB 2.764 34.674 31.823 0.146 0.000 1.157 17 V HN 1.045 9.214 8.190 0.179 0.128 0.454 18 K N -0.441 119.971 120.400 0.021 0.000 2.352 18 K HA 0.217 4.510 4.320 -0.045 0.000 0.240 18 K C 0.265 176.839 176.600 -0.043 0.000 1.017 18 K CA -1.895 54.375 56.287 -0.028 0.000 0.851 18 K CB 1.811 34.286 32.500 -0.041 0.000 1.261 18 K HN -0.219 8.043 8.250 0.020 0.000 0.451 19 V N 0.481 120.362 119.914 -0.055 0.000 2.307 19 V HA -0.297 3.797 4.120 -0.044 0.000 0.245 19 V C 1.531 177.612 176.094 -0.022 0.000 1.045 19 V CA 4.557 66.834 62.300 -0.039 0.000 1.024 19 V CB 0.160 31.963 31.823 -0.033 0.000 0.651 19 V HN 0.267 8.411 8.190 -0.078 0.000 0.449 20 E N -4.383 115.807 120.200 -0.017 0.000 2.472 20 E HA -0.284 4.081 4.350 0.025 0.000 0.200 20 E C 0.289 176.884 176.600 -0.007 0.000 1.046 20 E CA 1.972 58.373 56.400 0.002 0.000 0.871 20 E CB -0.855 28.845 29.700 -0.001 0.000 0.806 20 E HN -0.267 8.075 8.360 -0.030 0.000 0.533 21 Q N -1.545 118.241 119.800 -0.023 0.000 2.360 21 Q HA -0.084 4.246 4.340 -0.016 0.000 0.202 21 Q C -0.146 175.824 176.000 -0.050 0.000 0.915 21 Q CA 0.108 55.897 55.803 -0.023 0.000 0.943 21 Q CB 0.242 28.977 28.738 -0.005 0.000 1.064 21 Q HN 0.131 8.250 8.270 -0.030 0.133 0.511 22 L N -0.996 120.181 121.223 -0.078 0.000 2.472 22 L HA -0.097 4.076 4.340 -0.278 0.000 0.260 22 L C -1.170 175.668 176.870 -0.053 0.000 1.209 22 L CA 0.866 55.623 54.840 -0.139 0.000 0.817 22 L CB 0.612 42.594 42.059 -0.129 0.000 1.106 22 L HN -0.353 7.662 8.230 -0.050 0.185 0.479 23 K N -2.637 117.741 120.400 -0.037 0.000 2.625 23 K HA 0.364 4.647 4.320 -0.062 0.000 0.284 23 K C -3.043 173.586 176.600 0.047 0.000 0.984 23 K CA -2.316 53.953 56.287 -0.030 0.000 0.865 23 K CB 2.972 35.426 32.500 -0.077 0.000 1.468 23 K HN -0.241 7.971 8.250 -0.065 0.000 0.407 24 P HA 0.023 4.520 4.420 0.128 0.000 0.279 24 P C 0.418 177.758 177.300 0.067 0.000 1.239 24 P CA 0.452 63.612 63.100 0.099 0.000 0.789 24 P CB -0.107 31.677 31.700 0.139 0.000 0.933 25 G N 3.006 111.855 108.800 0.082 0.000 2.175 25 G HA2 -0.319 3.677 3.960 0.059 0.000 0.244 25 G HA3 -0.319 3.668 3.960 0.045 0.000 0.244 25 G C -0.255 174.690 174.900 0.076 0.000 0.982 25 G CA 0.019 45.157 45.100 0.064 0.000 0.641 25 G HN 0.597 8.946 8.290 0.097 0.000 0.527 26 T N 0.288 114.920 114.554 0.129 0.000 2.943 26 T HA 0.458 4.867 4.350 0.098 0.000 0.284 26 T C -1.273 173.551 174.700 0.207 0.000 1.015 26 T CA -1.733 60.485 62.100 0.197 0.000 1.042 26 T CB 1.634 70.731 68.868 0.383 0.000 1.055 26 T HN -0.603 7.666 8.240 0.140 0.055 0.500 27 T N -3.798 110.778 114.554 0.038 0.000 2.754 27 T HA 0.060 4.503 4.350 0.155 0.000 0.296 27 T C -0.478 174.060 174.700 -0.270 0.000 1.205 27 T CA -1.320 60.778 62.100 -0.005 0.000 1.009 27 T CB 3.062 71.934 68.868 0.007 0.000 1.368 27 T HN -0.242 7.928 8.240 -0.116 0.000 0.509 28 G N 0.982 109.725 108.800 -0.096 0.000 2.256 28 G HA2 -0.440 3.595 3.960 -0.006 0.000 0.218 28 G HA3 -0.440 3.447 3.960 -0.121 0.000 0.218 28 G C -0.708 174.022 174.900 -0.284 0.000 0.485 28 G CA 1.185 46.215 45.100 -0.117 0.000 1.003 28 G HN 0.143 8.441 8.290 0.014 0.000 0.360 29 H N 3.584 122.669 119.070 0.025 0.000 2.731 29 H HA 0.198 4.749 4.556 -0.007 0.000 0.368 29 H C -1.533 173.793 175.328 -0.004 0.000 1.168 29 H CA -1.127 54.928 56.048 0.012 0.000 1.181 29 H CB 3.720 33.504 29.762 0.037 0.000 1.743 29 H HN -0.022 8.362 8.280 0.150 -0.014 0.547 30 T N 3.360 117.972 114.554 0.096 0.000 2.985 30 T HA 0.885 5.548 4.350 0.042 -0.288 0.315 30 T C -1.331 173.437 174.700 0.114 0.000 1.001 30 T CA -0.436 61.656 62.100 -0.014 0.000 1.016 30 T CB 0.624 69.327 68.868 -0.274 0.000 0.993 30 T HN 0.312 8.630 8.240 0.129 0.000 0.454 31 L N 0.711 122.086 121.223 0.253 0.000 2.630 31 L HA 0.633 5.326 4.340 0.590 0.000 0.258 31 L C -2.656 174.372 176.870 0.263 0.000 1.072 31 L CA -1.397 53.644 54.840 0.334 0.000 0.885 31 L CB 2.858 45.007 42.059 0.149 0.000 1.502 31 L HN -0.333 8.017 8.230 0.200 0.000 0.406 32 T N 2.224 116.865 114.554 0.144 0.000 2.801 32 T HA 0.361 4.804 4.350 0.154 0.000 0.306 32 T C -0.452 174.327 174.700 0.132 0.000 1.020 32 T CA -0.367 61.816 62.100 0.138 0.000 0.948 32 T CB -0.205 68.755 68.868 0.153 0.000 0.962 32 T HN 0.338 8.616 8.240 0.064 0.000 0.465 33 V N 2.440 122.427 119.914 0.121 0.000 2.427 33 V HA 0.346 4.613 4.120 0.096 -0.089 0.286 33 V C -1.894 174.299 176.094 0.164 0.000 1.034 33 V CA -2.940 59.421 62.300 0.101 0.000 0.893 33 V CB 1.568 33.381 31.823 -0.017 0.000 0.982 33 V HN 0.386 8.625 8.190 0.082 0.000 0.452 34 K N 6.577 127.126 120.400 0.249 0.000 2.265 34 K HA 0.390 4.745 4.320 0.059 0.000 0.267 34 K C -0.170 176.468 176.600 0.063 0.000 0.994 34 K CA -2.166 54.208 56.287 0.145 0.000 0.860 34 K CB 2.426 35.021 32.500 0.159 0.000 1.099 34 K HN 0.815 9.170 8.250 0.291 0.070 0.448 35 V N 8.069 127.986 119.914 0.005 0.000 2.740 35 V HA 0.115 4.461 4.120 0.002 -0.225 0.303 35 V C 0.508 176.605 176.094 0.005 0.000 1.054 35 V CA 1.182 63.480 62.300 -0.003 0.000 1.106 35 V CB 0.219 32.030 31.823 -0.021 0.000 0.957 35 V HN 0.599 8.780 8.190 -0.016 0.000 0.486 36 I N 3.604 124.182 120.570 0.013 0.000 3.739 36 I HA 0.165 4.339 4.170 0.006 0.000 0.272 36 I C -0.271 175.852 176.117 0.009 0.000 1.167 36 I CA -0.350 60.958 61.300 0.013 0.000 1.386 36 I CB 0.976 38.990 38.000 0.023 0.000 1.490 36 I HN 0.848 8.977 8.210 0.017 0.092 0.452 37 E N -2.093 118.116 120.200 0.014 0.000 2.393 37 E HA 0.212 4.567 4.350 0.009 0.000 0.273 37 E C -2.093 174.518 176.600 0.018 0.000 0.918 37 E CA -1.550 54.858 56.400 0.013 0.000 0.773 37 E CB 4.563 34.271 29.700 0.014 0.000 1.275 37 E HN -0.645 7.726 8.360 0.019 0.000 0.451 38 A N 2.144 124.974 122.820 0.016 0.000 2.499 38 A HA 0.503 5.016 4.320 0.029 -0.176 0.280 38 A C -1.592 176.002 177.584 0.016 0.000 1.135 38 A CA -0.662 51.388 52.037 0.021 0.000 0.744 38 A CB 1.430 20.443 19.000 0.021 0.000 1.213 38 A HN 0.527 8.684 8.150 0.012 0.000 0.434 39 N N 3.454 122.163 118.700 0.016 0.000 2.284 39 N HA 0.431 5.177 4.740 0.009 0.000 0.289 39 N C -1.564 173.952 175.510 0.009 0.000 1.179 39 N CA -0.861 52.195 53.050 0.011 0.000 0.774 39 N CB 4.318 42.810 38.487 0.008 0.000 1.548 39 N HN 0.393 8.785 8.380 0.020 0.000 0.473 40 I N -4.721 115.852 120.570 0.005 0.000 3.094 40 I HA -0.292 3.879 4.170 0.001 0.000 0.291 40 I C -0.285 175.830 176.117 -0.003 0.000 1.250 40 I CA 0.920 62.220 61.300 0.001 0.000 1.401 40 I CB 0.528 38.528 38.000 -0.001 0.000 1.343 40 I HN 0.140 8.352 8.210 0.005 0.000 0.599 41 V N 4.680 124.588 119.914 -0.010 0.000 2.381 41 V HA -0.148 3.962 4.120 -0.016 0.000 0.257 41 V C 0.060 176.147 176.094 -0.012 0.000 1.057 41 V CA -0.305 61.985 62.300 -0.017 0.000 1.013 41 V CB -1.937 29.866 31.823 -0.032 0.000 1.069 41 V HN 0.307 8.490 8.190 -0.012 0.000 0.484 42 V N 6.243 126.153 119.914 -0.007 0.000 3.051 42 V HA 0.234 4.352 4.120 -0.002 0.000 0.306 42 V C -1.676 174.417 176.094 -0.001 0.000 1.083 42 V CA -3.717 58.582 62.300 -0.002 0.000 1.104 42 V CB -0.523 31.300 31.823 0.001 0.000 1.027 42 V HN -0.479 7.708 8.190 -0.006 0.000 0.483 43 P HA 0.097 4.520 4.420 0.006 0.000 0.312 43 P C -0.112 177.195 177.300 0.012 0.000 1.307 43 P CA -1.010 62.094 63.100 0.006 0.000 0.738 43 P CB 0.747 32.450 31.700 0.006 0.000 1.422 44 V N -5.539 114.385 119.914 0.016 0.000 0.654 44 V HA -0.542 3.590 4.120 0.019 0.000 0.092 44 V C 0.175 176.287 176.094 0.029 0.000 1.273 44 V CA 2.441 64.753 62.300 0.019 0.000 3.214 44 V CB -0.866 30.965 31.823 0.014 0.000 0.444 44 V HN 0.146 8.345 8.190 0.015 0.000 0.438 45 T N 1.332 115.903 114.554 0.028 0.000 2.737 45 T HA -0.046 4.336 4.350 0.054 0.000 0.296 45 T C -1.053 173.672 174.700 0.042 0.000 0.922 45 T CA 0.296 62.420 62.100 0.040 0.000 1.079 45 T CB 0.335 69.222 68.868 0.031 0.000 0.892 45 T HN -0.165 8.078 8.240 0.020 0.010 0.514 46 R N 5.911 126.458 120.500 0.079 0.000 1.430 46 R HA -0.352 4.069 4.340 0.135 0.000 0.404 46 R C -2.253 174.051 176.300 0.006 0.000 1.314 46 R CA 1.125 57.254 56.100 0.048 0.000 1.171 46 R CB -0.014 30.270 30.300 -0.028 0.000 3.410 46 R HN 0.253 8.594 8.270 0.120 0.000 0.488 47 K N 3.097 123.506 120.400 0.015 0.000 2.664 47 K HA 0.245 4.548 4.320 -0.028 0.000 0.298 47 K C -2.342 174.262 176.600 0.007 0.000 1.152 47 K CA 0.168 56.455 56.287 -0.000 0.000 1.038 47 K CB 1.177 33.686 32.500 0.016 0.000 1.342 47 K HN 0.073 8.359 8.250 0.061 0.000 0.496 48 T N 4.159 118.692 114.554 -0.034 0.000 3.159 48 T HA 0.394 4.747 4.350 0.005 0.000 0.343 48 T C -1.321 173.353 174.700 -0.045 0.000 1.364 48 T CA 0.026 62.112 62.100 -0.023 0.000 1.102 48 T CB 0.839 69.699 68.868 -0.013 0.000 1.263 48 T HN 0.088 8.290 8.240 -0.063 0.000 0.477 49 R N 2.068 122.553 120.500 -0.026 0.000 1.795 49 R HA -0.056 4.262 4.340 -0.038 0.000 0.028 49 R C -1.342 174.947 176.300 -0.018 0.000 0.822 49 R CA 0.490 56.571 56.100 -0.032 0.000 3.500 49 R CB -1.192 29.083 30.300 -0.041 0.000 0.762 49 R HN 0.443 8.708 8.270 -0.010 0.000 0.576 50 P HA 0.069 4.484 4.420 -0.009 0.000 0.214 50 P C -1.273 176.027 177.300 -0.001 0.000 1.167 50 P CA 0.700 63.796 63.100 -0.007 0.000 0.882 50 P CB 0.482 32.179 31.700 -0.006 0.000 0.777 51 A N -1.296 121.526 122.820 0.004 0.000 2.303 51 A HA -0.268 4.059 4.320 0.012 0.000 0.286 51 A C -1.361 176.227 177.584 0.006 0.000 1.429 51 A CA 0.197 52.239 52.037 0.009 0.000 0.738 51 A CB -0.959 18.048 19.000 0.012 0.000 1.149 51 A HN -0.199 7.953 8.150 0.004 0.000 0.364 52 S N -1.471 114.232 115.700 0.005 0.000 3.432 52 S HA -0.196 4.276 4.470 0.004 0.000 0.521 52 S C -1.049 173.552 174.600 0.002 0.000 0.696 52 S CA 1.079 59.282 58.200 0.004 0.000 1.382 52 S CB 0.018 63.221 63.200 0.005 0.000 0.981 52 S HN 0.157 8.470 8.310 0.006 0.000 0.813 53 S N 2.382 118.082 115.700 0.001 0.000 2.288 53 S HA 0.063 4.533 4.470 -0.000 0.000 0.214 53 S C -2.142 172.457 174.600 -0.002 0.000 0.720 53 S CA 0.164 58.363 58.200 -0.001 0.000 0.934 53 S CB 0.645 63.844 63.200 -0.002 0.000 1.349 53 S HN -0.140 8.171 8.310 0.001 0.000 0.382 54 L N 4.373 125.596 121.223 -0.001 0.000 2.596 54 L HA 0.397 4.735 4.340 -0.003 0.000 0.265 54 L C -1.558 175.311 176.870 -0.002 0.000 0.962 54 L CA 1.067 55.906 54.840 -0.002 0.000 0.891 54 L CB 1.359 43.417 42.059 -0.001 0.000 1.248 54 L HN -0.002 8.228 8.230 -0.001 0.000 0.410 55 S N 1.208 116.907 115.700 -0.002 0.000 6.757 55 S HA -0.049 4.420 4.470 -0.002 0.000 0.075 55 S C -1.035 173.563 174.600 -0.002 0.000 1.317 55 S CA -0.263 57.936 58.200 -0.002 0.000 1.266 55 S CB 0.543 63.742 63.200 -0.001 0.000 1.612 55 S HN 0.261 8.570 8.310 -0.003 0.000 0.531 56 R N 5.160 125.658 120.500 -0.003 0.000 2.491 56 R HA 0.291 4.629 4.340 -0.003 0.000 0.283 56 R C -2.412 173.886 176.300 -0.004 0.000 1.072 56 R CA -1.249 54.849 56.100 -0.003 0.000 1.048 56 R CB -0.830 29.468 30.300 -0.003 0.000 0.983 56 R HN -0.084 8.185 8.270 -0.003 0.000 0.450 57 P HA 0.094 4.512 4.420 -0.005 0.000 0.274 57 P C -1.286 176.011 177.300 -0.006 0.000 1.291 57 P CA -0.127 62.971 63.100 -0.005 0.000 0.815 57 P CB 0.092 31.790 31.700 -0.004 0.000 0.897 58 S N 4.776 120.472 115.700 -0.006 0.000 2.745 58 S HA 0.129 4.595 4.470 -0.008 0.000 0.292 58 S C -0.687 173.908 174.600 -0.008 0.000 1.127 58 S CA -0.617 57.579 58.200 -0.008 0.000 1.007 58 S CB 1.308 64.502 63.200 -0.009 0.000 1.165 58 S HN 0.281 8.587 8.310 -0.006 0.000 0.544 59 Q N -0.154 119.640 119.800 -0.010 0.000 2.306 59 Q HA 0.346 4.681 4.340 -0.008 0.000 0.241 59 Q C -2.141 173.853 176.000 -0.010 0.000 0.948 59 Q CA -1.925 53.872 55.803 -0.010 0.000 0.886 59 Q CB -0.881 27.850 28.738 -0.011 0.000 1.227 59 Q HN 0.192 8.456 8.270 -0.011 0.000 0.457 60 P HA 0.133 4.548 4.420 -0.008 0.000 0.268 60 P C -0.960 176.335 177.300 -0.008 0.000 1.541 60 P CA -0.255 62.840 63.100 -0.008 0.000 1.093 60 P CB -0.759 30.937 31.700 -0.006 0.000 1.551 61 S N 4.990 120.684 115.700 -0.011 0.000 3.965 61 S HA 0.019 4.483 4.470 -0.011 0.000 0.195 61 S C -0.237 174.356 174.600 -0.011 0.000 1.449 61 S CA -1.395 56.798 58.200 -0.013 0.000 0.965 61 S CB -0.355 62.834 63.200 -0.018 0.000 1.459 61 S HN -0.131 8.172 8.310 -0.012 0.000 0.476 62 R N 2.969 123.465 120.500 -0.006 0.000 2.770 62 R HA -0.214 4.123 4.340 -0.005 0.000 0.361 62 R C -1.291 175.007 176.300 -0.003 0.000 0.860 62 R CA 1.002 57.099 56.100 -0.004 0.000 1.071 62 R CB -0.359 29.941 30.300 0.001 0.000 0.907 62 R HN -0.500 7.726 8.270 -0.005 0.042 0.403 63 I N 4.608 125.172 120.570 -0.009 0.000 2.377 63 I HA 0.441 4.783 4.170 -0.007 -0.176 0.293 63 I C -0.741 175.372 176.117 -0.007 0.000 0.987 63 I CA -1.562 59.730 61.300 -0.013 0.000 1.185 63 I CB 1.848 39.829 38.000 -0.031 0.000 1.341 63 I HN -0.383 7.820 8.210 -0.011 0.000 0.455 64 V N 6.398 126.315 119.914 0.005 0.000 2.808 64 V HA 0.269 4.391 4.120 0.002 0.000 0.308 64 V C -1.951 174.160 176.094 0.027 0.000 1.099 64 V CA -1.869 60.439 62.300 0.013 0.000 0.920 64 V CB 3.651 35.485 31.823 0.019 0.000 1.014 64 V HN -0.078 8.121 8.190 0.015 0.000 0.425 65 E N 4.986 125.197 120.200 0.018 0.000 2.229 65 E HA 0.210 4.588 4.350 0.047 0.000 0.283 65 E C -0.967 175.665 176.600 0.053 0.000 1.030 65 E CA 0.234 56.653 56.400 0.032 0.000 0.836 65 E CB 1.417 31.118 29.700 0.002 0.000 1.068 65 E HN -0.108 8.256 8.360 0.006 0.000 0.401 66 C N 3.448 122.804 119.300 0.093 0.000 2.563 66 C HA 0.677 5.320 4.460 0.050 -0.154 0.314 66 C C -1.670 173.365 174.990 0.076 0.000 1.199 66 C CA -1.276 57.788 59.018 0.075 0.000 1.564 66 C CB 3.417 31.201 27.740 0.073 0.000 2.173 66 C HN 0.088 8.405 8.230 0.145 0.000 0.485 67 L N 5.178 126.430 121.223 0.047 0.000 2.278 67 L HA 0.321 4.694 4.340 0.055 0.000 0.287 67 L C -1.865 175.026 176.870 0.035 0.000 1.072 67 L CA -0.164 54.703 54.840 0.044 0.000 0.819 67 L CB 1.311 43.390 42.059 0.033 0.000 1.176 67 L HN 0.651 8.795 8.230 0.036 0.108 0.435 68 I N 0.518 121.109 120.570 0.036 0.000 2.828 68 I HA 1.034 5.397 4.170 0.030 -0.176 0.302 68 I C -1.630 174.505 176.117 0.031 0.000 1.101 68 I CA -3.661 57.649 61.300 0.017 0.000 1.031 68 I CB 4.132 42.099 38.000 -0.055 0.000 1.231 68 I HN -0.455 7.787 8.210 0.053 0.000 0.427 69 G N 0.718 109.546 108.800 0.046 0.000 2.336 69 G HA2 0.101 4.060 3.960 -0.002 0.000 0.286 69 G HA3 0.101 4.205 3.960 0.017 -0.134 0.286 69 G C -2.916 171.987 174.900 0.005 0.000 1.269 69 G CA 0.779 45.890 45.100 0.020 0.000 0.873 69 G HN -0.507 7.932 8.290 0.082 -0.100 0.494 70 D N -0.150 120.184 120.400 -0.110 0.000 2.714 70 D HA 0.497 4.872 4.640 -0.443 0.000 0.278 70 D C 0.617 176.807 176.300 -0.183 0.000 1.102 70 D CA -2.656 51.130 54.000 -0.357 0.000 1.108 70 D CB 3.447 43.912 40.800 -0.559 0.000 1.444 70 D HN 0.271 8.590 8.370 -0.085 0.000 0.568 71 E N -0.411 119.649 120.200 -0.233 0.000 2.114 71 E HA -0.404 4.188 4.350 0.013 -0.234 0.199 71 E C 0.631 177.197 176.600 -0.056 0.000 1.008 71 E CA 3.281 59.640 56.400 -0.069 0.000 0.810 71 E CB -0.512 29.154 29.700 -0.057 0.000 0.739 71 E HN 0.396 8.469 8.360 -0.478 0.000 0.456 72 T N -1.878 112.622 114.554 -0.090 0.000 2.474 72 T HA -0.246 4.082 4.350 -0.036 0.000 0.254 72 T C 0.354 175.038 174.700 -0.026 0.000 1.191 72 T CA 2.181 64.250 62.100 -0.052 0.000 1.231 72 T CB 0.142 68.972 68.868 -0.062 0.000 0.865 72 T HN -0.255 7.893 8.240 -0.147 0.004 0.398 73 G N -3.225 105.558 108.800 -0.028 0.000 2.827 73 G HA2 0.348 4.310 3.960 0.004 0.000 0.296 73 G HA3 0.348 4.405 3.960 0.007 -0.093 0.296 73 G C -2.551 172.348 174.900 -0.001 0.000 1.362 73 G CA -0.951 44.147 45.100 -0.003 0.000 0.809 73 G HN -0.477 7.785 8.290 -0.047 0.000 0.522 74 C N -3.628 115.681 119.300 0.015 0.000 3.154 74 C HA 0.785 5.327 4.460 0.018 -0.071 0.312 74 C C -2.137 172.871 174.990 0.030 0.000 1.349 74 C CA -2.761 56.271 59.018 0.023 0.000 1.518 74 C CB 4.451 32.209 27.740 0.030 0.000 1.934 74 C HN -0.204 8.037 8.230 0.019 0.000 0.462 75 I N -2.895 117.700 120.570 0.042 0.000 3.093 75 I HA 0.581 4.938 4.170 0.037 -0.165 0.308 75 I C -2.566 173.594 176.117 0.071 0.000 1.303 75 I CA -2.539 58.791 61.300 0.051 0.000 0.975 75 I CB 4.099 42.135 38.000 0.059 0.000 1.286 75 I HN 0.572 8.810 8.210 0.047 0.000 0.459 76 L N 1.939 123.197 121.223 0.057 0.000 2.281 76 L HA 0.112 4.499 4.340 0.077 0.000 0.285 76 L C -1.485 175.448 176.870 0.104 0.000 1.074 76 L CA -0.508 54.366 54.840 0.057 0.000 0.817 76 L CB 0.465 42.520 42.059 -0.008 0.000 1.168 76 L HN 0.303 8.554 8.230 0.035 0.000 0.434 77 F N 7.719 127.653 119.950 -0.025 0.000 2.529 77 F HA 0.768 5.450 4.527 -0.027 -0.171 0.320 77 F C -1.815 173.970 175.800 -0.024 0.000 1.118 77 F CA -1.864 56.124 58.000 -0.020 0.000 0.915 77 F CB 4.371 43.372 39.000 0.001 0.000 1.161 77 F HN -0.240 8.208 8.300 0.247 0.000 0.445 78 T N 8.809 123.017 114.554 -0.577 0.000 2.806 78 T HA 0.137 4.428 4.350 -0.099 0.000 0.290 78 T C -1.395 173.071 174.700 -0.391 0.000 0.966 78 T CA 0.349 62.234 62.100 -0.358 0.000 1.060 78 T CB 0.868 69.543 68.868 -0.321 0.000 0.927 78 T HN 0.103 7.832 8.240 -0.851 0.000 0.485 79 A N 6.394 129.239 122.820 0.040 0.000 2.343 79 A HA 0.414 4.880 4.320 0.243 0.000 0.316 79 A C -1.601 176.023 177.584 0.067 0.000 1.104 79 A CA -1.708 50.447 52.037 0.197 0.000 0.768 79 A CB 2.579 21.778 19.000 0.332 0.000 1.213 79 A HN -0.011 8.171 8.150 0.053 0.000 0.456 80 R N 1.454 121.985 120.500 0.051 0.000 2.738 80 R HA -0.001 4.338 4.340 -0.001 0.000 0.275 80 R C 1.315 177.632 176.300 0.028 0.000 1.121 80 R CA -0.554 55.557 56.100 0.019 0.000 1.207 80 R CB 0.952 31.256 30.300 0.008 0.000 1.141 80 R HN 0.471 8.785 8.270 0.073 0.000 0.571 81 N N 0.389 119.097 118.700 0.013 0.000 2.322 81 N HA -0.326 4.499 4.740 0.014 -0.076 0.189 81 N C 0.443 175.963 175.510 0.018 0.000 1.012 81 N CA 3.049 56.106 53.050 0.012 0.000 0.880 81 N CB -0.541 37.948 38.487 0.004 0.000 0.967 81 N HN 0.532 8.914 8.380 0.004 0.000 0.439 82 D N -1.124 119.289 120.400 0.021 0.000 2.320 82 D HA -0.047 4.603 4.640 0.017 0.000 0.228 82 D C 1.829 178.152 176.300 0.038 0.000 0.978 82 D CA 2.523 56.537 54.000 0.023 0.000 0.905 82 D CB 0.141 40.952 40.800 0.018 0.000 1.051 82 D HN 0.038 8.376 8.370 0.020 0.044 0.471 83 Q N 1.009 120.846 119.800 0.061 0.000 2.096 83 Q HA -0.278 4.108 4.340 0.076 0.000 0.204 83 Q C 2.435 178.486 176.000 0.086 0.000 0.982 83 Q CA 2.626 58.486 55.803 0.096 0.000 0.850 83 Q CB -0.339 28.509 28.738 0.183 0.000 0.901 83 Q HN -0.166 8.140 8.270 0.059 0.000 0.422 84 V N 0.769 120.732 119.914 0.081 0.000 2.277 84 V HA -0.517 3.655 4.120 0.087 0.000 0.255 84 V C 0.527 176.644 176.094 0.039 0.000 1.074 84 V CA 4.217 66.555 62.300 0.064 0.000 1.058 84 V CB -0.073 31.776 31.823 0.045 0.000 0.656 84 V HN 0.930 9.030 8.190 0.074 0.134 0.449 85 D N -2.258 118.159 120.400 0.029 0.000 2.092 85 D HA -0.250 4.397 4.640 0.012 0.000 0.193 85 D C 3.139 179.444 176.300 0.010 0.000 0.994 85 D CA 3.003 57.012 54.000 0.016 0.000 0.828 85 D CB 0.006 40.813 40.800 0.013 0.000 0.963 85 D HN -0.615 7.690 8.370 0.031 0.083 0.450 86 L N -2.778 118.452 121.223 0.013 0.000 2.141 86 L HA -0.287 4.049 4.340 -0.006 0.000 0.209 86 L C 0.948 177.806 176.870 -0.021 0.000 1.094 86 L CA 2.100 56.939 54.840 -0.002 0.000 0.763 86 L CB 0.267 42.328 42.059 0.003 0.000 0.908 86 L HN -0.450 7.719 8.230 0.024 0.076 0.437 87 M N -5.079 114.517 119.600 -0.007 0.000 2.854 87 M HA 0.032 4.468 4.480 -0.072 0.000 0.251 87 M C -0.179 176.120 176.300 -0.002 0.000 1.301 87 M CA -1.658 53.628 55.300 -0.024 0.000 1.059 87 M CB -2.257 30.357 32.600 0.023 0.000 1.419 87 M HN 0.102 8.164 8.290 0.023 0.242 0.467 88 K N 1.951 122.347 120.400 -0.007 0.000 2.219 88 K HA 0.232 4.556 4.320 0.005 0.000 0.258 88 K C -1.904 174.691 176.600 -0.009 0.000 1.008 88 K CA -1.213 55.072 56.287 -0.003 0.000 0.928 88 K CB 0.142 32.639 32.500 -0.006 0.000 0.983 88 K HN -0.870 7.278 8.250 -0.012 0.095 0.484 89 P HA -0.072 4.344 4.420 -0.006 0.000 0.276 89 P C 0.076 177.366 177.300 -0.016 0.000 1.235 89 P CA 0.151 63.247 63.100 -0.007 0.000 0.772 89 P CB -0.432 31.268 31.700 -0.001 0.000 0.871 90 G N 4.432 113.219 108.800 -0.022 0.000 2.137 90 G HA2 -0.445 3.492 3.960 -0.038 0.000 0.237 90 G HA3 -0.445 3.497 3.960 -0.030 0.000 0.237 90 G C -1.304 173.568 174.900 -0.046 0.000 1.002 90 G CA 0.034 45.114 45.100 -0.034 0.000 0.702 90 G HN 0.084 8.250 8.290 -0.018 0.113 0.515 91 A N -1.387 121.406 122.820 -0.045 0.000 2.401 91 A HA 0.354 4.638 4.320 -0.060 0.000 0.310 91 A C -2.394 175.153 177.584 -0.062 0.000 1.075 91 A CA -1.225 50.780 52.037 -0.052 0.000 0.746 91 A CB 2.898 21.875 19.000 -0.037 0.000 1.277 91 A HN -0.800 7.308 8.150 -0.037 0.020 0.425 92 T N 4.121 118.631 114.554 -0.073 0.000 2.771 92 T HA 0.403 4.722 4.350 -0.052 0.000 0.281 92 T C -0.794 173.885 174.700 -0.034 0.000 0.982 92 T CA 0.479 62.536 62.100 -0.070 0.000 0.978 92 T CB 0.903 69.687 68.868 -0.141 0.000 0.930 92 T HN 0.416 8.612 8.240 -0.073 0.000 0.447 93 V N 1.100 121.006 119.914 -0.014 0.000 3.114 93 V HA 0.517 4.735 4.120 -0.001 -0.098 0.308 93 V C -2.589 173.514 176.094 0.015 0.000 1.168 93 V CA -2.783 59.509 62.300 -0.013 0.000 1.015 93 V CB 3.473 35.265 31.823 -0.052 0.000 1.050 93 V HN 0.468 8.658 8.190 -0.001 0.000 0.433 94 I N -1.064 119.528 120.570 0.036 0.000 2.863 94 I HA 0.367 4.702 4.170 0.090 -0.110 0.311 94 I C -1.402 174.745 176.117 0.049 0.000 1.026 94 I CA -1.985 59.365 61.300 0.084 0.000 1.077 94 I CB 3.485 41.587 38.000 0.170 0.000 1.262 94 I HN -0.104 8.209 8.210 0.032 -0.083 0.461 95 L N 3.066 124.334 121.223 0.075 0.000 2.343 95 L HA 0.369 4.746 4.340 0.062 0.000 0.278 95 L C -2.127 174.801 176.870 0.097 0.000 0.996 95 L CA -0.734 54.151 54.840 0.075 0.000 0.831 95 L CB 2.199 44.301 42.059 0.071 0.000 1.232 95 L HN 0.100 8.398 8.230 0.114 0.000 0.413 96 R N 3.210 123.761 120.500 0.085 0.000 2.338 96 R HA 0.377 4.834 4.340 0.036 -0.095 0.317 96 R C -0.614 175.731 176.300 0.076 0.000 0.968 96 R CA -2.131 54.005 56.100 0.059 0.000 0.849 96 R CB 0.632 30.959 30.300 0.045 0.000 1.128 96 R HN -0.453 7.869 8.270 0.087 0.000 0.448 97 N N 0.080 118.813 118.700 0.055 0.000 2.776 97 N HA -0.398 4.354 4.740 0.019 0.000 0.250 97 N C -1.064 174.510 175.510 0.107 0.000 1.112 97 N CA 1.322 54.409 53.050 0.063 0.000 0.733 97 N CB -0.431 38.109 38.487 0.088 0.000 1.097 97 N HN 0.681 9.075 8.380 0.024 0.000 0.558 98 S N -2.509 113.276 115.700 0.142 0.000 2.562 98 S HA 0.086 4.724 4.470 0.187 -0.056 0.281 98 S C -0.187 174.543 174.600 0.217 0.000 1.333 98 S CA 0.697 59.014 58.200 0.196 0.000 1.052 98 S CB 0.989 64.327 63.200 0.230 0.000 0.884 98 S HN -0.637 7.733 8.310 0.137 0.022 0.506 99 R N -0.040 120.573 120.500 0.189 0.000 2.787 99 R HA 0.382 4.861 4.340 0.231 0.000 0.271 99 R C -1.671 174.729 176.300 0.167 0.000 0.993 99 R CA -1.666 54.543 56.100 0.181 0.000 0.993 99 R CB 3.038 33.409 30.300 0.120 0.000 1.155 99 R HN 0.504 8.771 8.270 0.166 0.102 0.486 100 I N 0.883 121.553 120.570 0.167 0.000 2.354 100 I HA 0.595 5.024 4.170 0.102 -0.197 0.292 100 I C -0.777 175.400 176.117 0.100 0.000 0.989 100 I CA -2.338 59.035 61.300 0.122 0.000 1.188 100 I CB 0.663 38.733 38.000 0.117 0.000 1.342 100 I HN -0.366 7.957 8.210 0.190 0.000 0.457 101 D N 8.147 128.592 120.400 0.075 0.000 2.232 101 D HA 0.159 4.843 4.640 0.074 0.000 0.242 101 D C -0.935 175.433 176.300 0.114 0.000 1.093 101 D CA -1.081 52.963 54.000 0.072 0.000 0.845 101 D CB 1.153 41.970 40.800 0.028 0.000 1.124 101 D HN -0.107 8.298 8.370 0.057 0.000 0.467 102 M N 3.494 123.168 119.600 0.124 0.000 2.455 102 M HA -0.061 4.612 4.480 0.166 -0.092 0.331 102 M C -1.280 175.135 176.300 0.193 0.000 1.481 102 M CA -1.040 54.349 55.300 0.148 0.000 1.362 102 M CB -1.537 31.131 32.600 0.113 0.000 1.564 102 M HN 0.377 8.729 8.290 0.103 0.000 0.458 103 F N 7.043 127.002 119.950 0.015 0.000 2.380 103 F HA 0.164 4.690 4.527 -0.002 0.000 0.325 103 F C -0.822 174.974 175.800 -0.006 0.000 1.136 103 F CA -2.286 55.712 58.000 -0.004 0.000 1.171 103 F CB 3.248 42.234 39.000 -0.022 0.000 1.230 103 F HN 0.186 8.573 8.300 0.299 0.092 0.554 104 K N 3.533 123.516 120.400 -0.696 0.000 2.264 104 K HA -0.240 3.904 4.320 -0.293 0.000 0.262 104 K C 0.462 176.770 176.600 -0.487 0.000 1.247 104 K CA 1.126 57.052 56.287 -0.602 0.000 1.248 104 K CB -1.826 30.252 32.500 -0.704 0.000 0.825 104 K HN 0.519 8.238 8.250 -0.885 0.000 0.468 105 G N 4.380 113.049 108.800 -0.218 0.000 2.283 105 G HA2 -0.421 3.509 3.960 -0.049 0.000 0.280 105 G HA3 -0.421 3.452 3.960 -0.144 0.000 0.280 105 G C -1.478 173.322 174.900 -0.166 0.000 1.029 105 G CA 0.679 45.697 45.100 -0.136 0.000 0.840 105 G HN 0.346 8.554 8.290 -0.137 0.000 0.505 106 T N -7.144 107.340 114.554 -0.117 0.000 2.653 106 T HA 0.350 4.498 4.350 -0.338 0.000 0.306 106 T C -1.929 172.827 174.700 0.092 0.000 1.426 106 T CA -1.745 60.301 62.100 -0.090 0.000 1.008 106 T CB 2.611 71.506 68.868 0.045 0.000 1.692 106 T HN 0.095 8.165 8.240 -0.066 0.130 0.483 107 M N -3.650 116.003 119.600 0.089 0.000 2.721 107 M HA 0.997 5.877 4.480 0.184 -0.289 0.271 107 M C -2.459 173.889 176.300 0.080 0.000 1.259 107 M CA -0.388 54.994 55.300 0.136 0.000 0.835 107 M CB 5.042 37.748 32.600 0.177 0.000 1.689 107 M HN 0.133 8.429 8.290 0.009 0.000 0.470 108 R N -5.329 115.206 120.500 0.059 0.000 2.734 108 R HA 0.387 4.748 4.340 0.036 0.000 0.271 108 R C -2.774 173.557 176.300 0.052 0.000 1.021 108 R CA -1.086 55.028 56.100 0.023 0.000 0.893 108 R CB 3.097 33.357 30.300 -0.067 0.000 1.244 108 R HN -0.147 8.168 8.270 0.074 0.000 0.464 109 L N 0.841 122.126 121.223 0.103 0.000 2.307 109 L HA 0.461 4.893 4.340 0.153 0.000 0.282 109 L C -1.497 175.468 176.870 0.158 0.000 1.051 109 L CA -1.110 53.856 54.840 0.210 0.000 0.804 109 L CB 2.663 44.906 42.059 0.306 0.000 1.197 109 L HN -0.144 8.158 8.230 0.121 0.000 0.431 110 G N 3.200 112.074 108.800 0.124 0.000 2.682 110 G HA2 0.413 3.975 3.960 -0.664 0.000 0.290 110 G HA3 0.413 4.257 3.960 -0.193 0.000 0.290 110 G C -2.759 172.225 174.900 0.140 0.000 1.425 110 G CA -0.576 44.454 45.100 -0.117 0.000 0.807 110 G HN 0.131 8.529 8.290 0.181 0.000 0.482 111 V N -0.226 119.738 119.914 0.084 0.000 2.531 111 V HA 0.084 4.306 4.120 0.170 0.000 0.301 111 V C -1.332 174.805 176.094 0.073 0.000 1.034 111 V CA -1.069 61.319 62.300 0.148 0.000 0.865 111 V CB 2.486 34.445 31.823 0.227 0.000 0.995 111 V HN 0.329 8.474 8.190 -0.074 0.000 0.424 112 D N 6.347 126.806 120.400 0.097 0.000 2.433 112 D HA 0.136 4.809 4.640 0.055 0.000 0.255 112 D C 1.019 177.342 176.300 0.039 0.000 1.226 112 D CA -0.837 53.217 54.000 0.090 0.000 1.015 112 D CB 2.482 43.390 40.800 0.180 0.000 1.091 112 D HN 0.097 8.542 8.370 0.126 0.000 0.527 113 K N -1.824 118.545 120.400 -0.051 0.000 2.283 113 K HA -0.179 4.038 4.320 -0.172 0.000 0.202 113 K C 0.040 176.446 176.600 -0.323 0.000 1.048 113 K CA 2.333 58.466 56.287 -0.257 0.000 0.948 113 K CB -0.219 32.026 32.500 -0.425 0.000 0.742 113 K HN 0.444 8.685 8.250 -0.015 0.000 0.458 114 W N -2.473 118.835 121.300 0.013 0.000 3.364 114 W HA 0.161 4.827 4.660 0.009 0.000 0.397 114 W C -0.612 175.917 176.519 0.016 0.000 1.107 114 W CA -1.135 56.216 57.345 0.010 0.000 1.892 114 W CB -0.876 28.587 29.460 0.004 0.000 1.027 114 W HN -0.551 7.722 8.180 0.205 0.029 0.761 115 G N -0.977 107.909 108.800 0.142 0.000 2.682 115 G HA2 0.637 4.670 3.960 0.121 0.000 0.300 115 G HA3 0.637 4.719 3.960 0.128 -0.045 0.300 115 G C -3.327 171.621 174.900 0.080 0.000 1.391 115 G CA -0.117 45.054 45.100 0.118 0.000 0.990 115 G HN -0.482 7.674 8.290 0.067 0.175 0.501 116 R N 0.121 120.668 120.500 0.078 0.000 2.808 116 R HA 0.465 4.845 4.340 0.066 0.000 0.272 116 R C -0.919 175.424 176.300 0.071 0.000 0.995 116 R CA -2.083 54.056 56.100 0.065 0.000 0.917 116 R CB 2.703 33.030 30.300 0.045 0.000 1.217 116 R HN -0.483 7.836 8.270 0.081 0.000 0.471 117 I N 0.634 121.243 120.570 0.065 0.000 2.823 117 I HA -0.020 4.293 4.170 0.053 -0.111 0.290 117 I C -0.086 176.057 176.117 0.043 0.000 1.091 117 I CA 0.446 61.776 61.300 0.050 0.000 1.365 117 I CB 0.699 38.721 38.000 0.037 0.000 1.427 117 I HN 0.599 8.847 8.210 0.063 0.000 0.583 118 E N 6.054 126.279 120.200 0.041 0.000 2.134 118 E HA -0.051 4.327 4.350 0.047 0.000 0.194 118 E C -0.696 175.923 176.600 0.031 0.000 0.937 118 E CA -0.233 56.196 56.400 0.047 0.000 0.874 118 E CB 1.116 30.861 29.700 0.074 0.000 0.853 118 E HN 0.152 8.533 8.360 0.035 0.000 0.471 119 A N -3.745 119.087 122.820 0.021 0.000 3.450 119 A HA -0.252 4.065 4.320 -0.005 0.000 0.239 119 A C -1.349 176.240 177.584 0.008 0.000 1.321 119 A CA 0.212 52.253 52.037 0.007 0.000 0.824 119 A CB -2.165 16.839 19.000 0.006 0.000 1.024 119 A HN 0.216 8.460 8.150 0.021 -0.081 0.569 120 T N -1.657 112.907 114.554 0.017 0.000 2.701 120 T HA -0.227 4.135 4.350 0.019 0.000 0.354 120 T C 1.357 176.048 174.700 -0.014 0.000 1.085 120 T CA 0.103 62.210 62.100 0.011 0.000 1.094 120 T CB 0.884 69.764 68.868 0.020 0.000 1.010 120 T HN -0.255 8.003 8.240 0.029 0.000 0.548 121 G N 1.051 109.838 108.800 -0.023 0.000 2.705 121 G HA2 -0.101 3.841 3.960 -0.029 0.000 0.214 121 G HA3 -0.101 3.837 3.960 -0.036 0.000 0.214 121 G C -1.863 172.999 174.900 -0.063 0.000 1.321 121 G CA 0.914 45.992 45.100 -0.037 0.000 0.826 121 G HN 0.109 8.388 8.290 -0.017 0.000 0.595 122 A N -2.712 120.055 122.820 -0.088 0.000 2.469 122 A HA 0.241 4.476 4.320 -0.143 0.000 0.299 122 A C -1.447 176.002 177.584 -0.225 0.000 1.098 122 A CA -1.238 50.713 52.037 -0.143 0.000 0.737 122 A CB 2.326 21.248 19.000 -0.129 0.000 1.312 122 A HN -0.436 7.667 8.150 -0.078 0.000 0.414 123 A N 1.183 123.755 122.820 -0.413 0.000 1.825 123 A HA -0.160 3.769 4.320 -0.651 0.000 0.214 123 A C 0.558 177.691 177.584 -0.752 0.000 1.206 123 A CA 2.031 53.509 52.037 -0.932 0.000 0.609 123 A CB 0.110 18.148 19.000 -1.603 0.000 0.851 123 A HN 0.427 8.348 8.150 -0.382 0.000 0.445 124 S N -6.256 109.105 115.700 -0.563 0.000 2.659 124 S HA -0.250 4.106 4.470 -0.191 0.000 0.264 124 S C -1.316 173.208 174.600 -0.126 0.000 1.310 124 S CA 0.925 58.977 58.200 -0.246 0.000 1.262 124 S CB -1.295 61.839 63.200 -0.111 0.000 1.548 124 S HN 0.224 8.209 8.310 -0.541 0.000 0.657 125 F N -2.655 117.276 119.950 -0.032 0.000 2.576 125 F HA 0.482 4.995 4.527 -0.024 0.000 0.313 125 F C -1.411 174.377 175.800 -0.021 0.000 1.078 125 F CA -3.381 54.603 58.000 -0.027 0.000 0.921 125 F CB 1.681 40.662 39.000 -0.031 0.000 1.232 125 F HN -0.865 6.673 8.300 -1.169 0.061 0.459 126 T N 4.960 119.667 114.554 0.254 0.000 2.729 126 T HA 0.108 4.528 4.350 0.117 0.000 0.296 126 T C -0.685 174.141 174.700 0.210 0.000 0.928 126 T CA -0.056 62.144 62.100 0.167 0.000 1.045 126 T CB 0.563 69.481 68.868 0.084 0.000 0.902 126 T HN 0.084 8.450 8.240 0.209 0.000 0.500 127 V N 7.038 127.082 119.914 0.216 0.000 2.843 127 V HA -0.259 4.050 4.120 0.157 -0.095 0.305 127 V C -0.604 175.537 176.094 0.079 0.000 1.065 127 V CA 1.233 63.629 62.300 0.161 0.000 1.116 127 V CB 0.629 32.548 31.823 0.160 0.000 0.968 127 V HN 0.583 8.884 8.190 0.185 0.000 0.487 128 K N 7.550 127.979 120.400 0.047 0.000 2.265 128 K HA 0.096 4.436 4.320 0.033 0.000 0.242 128 K C -0.557 176.060 176.600 0.028 0.000 1.137 128 K CA -0.721 55.584 56.287 0.030 0.000 1.082 128 K CB -0.972 31.538 32.500 0.016 0.000 1.731 128 K HN 0.158 8.428 8.250 0.034 0.000 0.392 129 E N 7.213 127.432 120.200 0.031 0.000 3.057 129 E HA -0.165 4.202 4.350 0.028 0.000 0.314 129 E C -1.104 175.509 176.600 0.021 0.000 1.433 129 E CA 1.401 57.816 56.400 0.026 0.000 1.546 129 E CB -1.642 28.073 29.700 0.026 0.000 1.224 129 E HN 0.337 8.718 8.360 0.034 0.000 0.483 130 D N -0.653 119.759 120.400 0.019 0.000 2.001 130 D HA 0.041 4.690 4.640 0.015 0.000 0.337 130 D C 0.257 176.566 176.300 0.016 0.000 1.148 130 D CA 1.545 55.555 54.000 0.016 0.000 1.057 130 D CB 1.372 42.182 40.800 0.015 0.000 1.884 130 D HN 0.504 8.815 8.370 0.020 0.070 0.529 131 N N 2.070 120.780 118.700 0.017 0.000 3.111 131 N HA -0.037 4.715 4.740 0.020 0.000 0.302 131 N C -0.991 174.532 175.510 0.021 0.000 1.317 131 N CA -1.394 51.668 53.050 0.020 0.000 1.151 131 N CB -0.419 38.079 38.487 0.018 0.000 1.456 131 N HN -0.392 7.998 8.380 0.017 0.000 0.547 132 N N 0.530 119.241 118.700 0.018 0.000 2.454 132 N HA -0.209 4.696 4.740 0.020 -0.153 0.254 132 N C 0.517 176.034 175.510 0.012 0.000 1.228 132 N CA 0.983 54.043 53.050 0.016 0.000 0.900 132 N CB 0.876 39.370 38.487 0.012 0.000 1.089 132 N HN -0.329 7.971 8.380 0.016 0.090 0.449 133 L N 1.750 122.982 121.223 0.015 0.000 2.556 133 L HA 0.155 4.496 4.340 0.002 0.000 0.226 133 L C 1.010 177.852 176.870 -0.046 0.000 1.089 133 L CA 0.568 55.411 54.840 0.006 0.000 0.864 133 L CB 0.042 42.138 42.059 0.061 0.000 1.067 133 L HN 1.016 9.148 8.230 0.021 0.111 0.477 134 S N -0.851 114.842 115.700 -0.012 0.000 2.603 134 S HA -0.025 4.617 4.470 -0.002 -0.174 0.220 134 S C 0.577 175.178 174.600 0.001 0.000 0.967 134 S CA 1.483 59.683 58.200 -0.001 0.000 0.920 134 S CB 0.098 63.304 63.200 0.010 0.000 0.773 134 S HN 0.047 8.716 8.310 0.006 -0.355 0.529 135 L N -1.176 120.031 121.223 -0.027 0.000 2.453 135 L HA 0.144 4.484 4.340 0.001 0.000 0.190 135 L C 0.580 177.408 176.870 -0.070 0.000 1.093 135 L CA 0.343 55.169 54.840 -0.024 0.000 0.834 135 L CB -0.039 42.015 42.059 -0.008 0.000 1.090 135 L HN -0.698 7.433 8.230 -0.036 0.078 0.489 136 V N 0.336 120.193 119.914 -0.095 0.000 2.953 136 V HA -0.297 3.780 4.120 -0.071 0.000 0.304 136 V C -1.215 174.714 176.094 -0.275 0.000 1.138 136 V CA 0.679 62.901 62.300 -0.129 0.000 1.266 136 V CB 1.209 32.987 31.823 -0.074 0.000 0.923 136 V HN -0.743 7.406 8.190 -0.068 0.000 0.505 137 E N 5.149 125.232 120.200 -0.195 0.000 2.187 137 E HA 0.386 4.707 4.350 -0.342 -0.176 0.268 137 E C -1.049 175.515 176.600 -0.061 0.000 0.896 137 E CA -1.679 54.596 56.400 -0.208 0.000 0.766 137 E CB 1.819 31.458 29.700 -0.101 0.000 1.142 137 E HN -0.102 8.204 8.360 -0.090 0.000 0.408 138 Y N 2.552 122.851 120.300 -0.002 0.000 2.323 138 Y HA 0.073 4.623 4.550 0.001 0.000 0.331 138 Y C 0.112 176.007 175.900 -0.009 0.000 1.092 138 Y CA -1.573 56.527 58.100 -0.001 0.000 1.150 138 Y CB 1.192 39.656 38.460 0.007 0.000 1.200 138 Y HN -0.273 7.911 8.280 -0.159 0.000 0.472 139 E N 2.624 122.921 120.200 0.162 0.000 7.289 139 E HA -0.382 4.004 4.350 0.059 0.000 0.402 139 E C -1.525 175.103 176.600 0.048 0.000 0.630 139 E CA -0.302 56.144 56.400 0.078 0.000 0.967 139 E CB 0.427 30.166 29.700 0.064 0.000 0.933 139 E HN 0.218 8.678 8.360 0.166 0.000 0.285 140 S N 1.889 117.608 115.700 0.031 0.000 2.571 140 S HA -0.139 4.338 4.470 0.011 0.000 0.297 140 S C 0.591 175.193 174.600 0.002 0.000 1.234 140 S CA 1.202 59.410 58.200 0.013 0.000 1.120 140 S CB 0.216 63.422 63.200 0.010 0.000 0.923 140 S HN 0.173 8.502 8.310 0.031 0.000 0.504 141 G N 5.082 113.876 108.800 -0.010 0.000 2.911 141 G HA2 0.300 4.252 3.960 -0.015 0.000 0.299 141 G HA3 0.300 4.246 3.960 -0.023 0.000 0.299 141 G C -2.882 171.997 174.900 -0.034 0.000 1.283 141 G CA -0.324 44.764 45.100 -0.020 0.000 0.805 141 G HN -0.064 8.216 8.290 -0.016 0.000 0.548 142 P HA 0.304 4.700 4.420 -0.040 0.000 0.286 142 P C -1.415 175.841 177.300 -0.074 0.000 1.293 142 P CA -0.452 62.619 63.100 -0.049 0.000 0.770 142 P CB 2.382 34.055 31.700 -0.045 0.000 1.206 143 S N -3.133 112.523 115.700 -0.073 0.000 3.448 143 S HA 0.076 4.465 4.470 -0.134 0.000 0.254 143 S C -1.158 173.390 174.600 -0.088 0.000 1.102 143 S CA 0.660 58.804 58.200 -0.094 0.000 0.797 143 S CB 1.206 64.365 63.200 -0.068 0.000 0.891 143 S HN 0.332 8.608 8.310 -0.056 0.000 0.474 144 S N -0.420 115.247 115.700 -0.054 0.000 2.479 144 S HA 0.177 4.620 4.470 -0.045 0.000 0.169 144 S C -1.258 173.327 174.600 -0.026 0.000 1.181 144 S CA -0.124 58.053 58.200 -0.038 0.000 1.169 144 S CB 0.222 63.407 63.200 -0.026 0.000 1.384 144 S HN -0.165 8.119 8.310 -0.045 0.000 0.412 145 G N 0.000 108.785 108.800 -0.026 0.000 5.446 145 G HA2 0.000 nan 3.960 nan 0.000 0.244 145 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 145 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 145 G HN 0.000 8.271 8.290 -0.032 0.000 0.925