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 1jif_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKFLGAVPV LTAVDVPANV SFWVDTLGFE KDFGDRDFAG VRRGDIRLHI DATA SEQUENCE SRTEHQIVAD NTSAWIEVTD PDALHEEWAR AVSTDYADTS GPAMTPVGES DATA SEQUENCE PAGREFAVRD PAGNCVHFTA GE 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 V N 4.260 124.214 119.914 0.066 0.000 2.407 2 V HA 0.493 4.592 4.120 -0.034 0.000 0.278 2 V C -0.190 175.981 176.094 0.129 0.000 1.037 2 V CA -0.481 61.855 62.300 0.059 0.000 0.900 2 V CB 1.498 33.347 31.823 0.043 0.000 0.983 2 V HN 0.731 8.921 8.190 0.000 0.000 0.459 3 K N 3.689 124.136 120.400 0.079 0.000 2.138 3 K HA 0.519 4.819 4.320 -0.034 0.000 0.263 3 K C -1.302 175.380 176.600 0.137 0.000 0.965 3 K CA -0.658 55.722 56.287 0.154 0.000 0.868 3 K CB 0.992 33.545 32.500 0.089 0.000 1.083 3 K HN 0.413 8.663 8.250 0.000 0.000 0.443 4 F N 4.794 124.745 119.950 0.003 0.000 2.421 4 F HA 0.206 4.743 4.527 0.016 0.000 0.358 4 F C 0.992 176.796 175.800 0.006 0.000 1.115 4 F CA -0.412 57.591 58.000 0.004 0.000 1.160 4 F CB 0.722 39.723 39.000 0.002 0.000 1.123 4 F HN 0.451 8.751 8.300 0.000 0.000 0.508 5 L N 2.328 123.601 121.223 0.084 0.000 2.408 5 L HA 0.426 4.745 4.340 -0.034 0.000 0.215 5 L C 1.079 177.987 176.870 0.064 0.000 1.081 5 L CA 0.266 55.143 54.840 0.061 0.000 0.840 5 L CB -0.026 42.045 42.059 0.020 0.000 1.002 5 L HN 0.747 8.977 8.230 0.000 0.000 0.468 6 G N -0.687 108.153 108.800 0.067 0.000 2.368 6 G HA2 0.609 4.549 3.960 -0.034 0.000 0.293 6 G HA3 0.609 4.549 3.960 -0.034 0.000 0.293 6 G C -2.192 172.740 174.900 0.054 0.000 1.467 6 G CA 0.085 45.219 45.100 0.056 0.000 0.804 6 G HN 0.039 8.329 8.290 0.000 0.000 0.535 7 A N -0.804 122.041 122.820 0.042 0.000 2.475 7 A HA 0.872 5.172 4.320 -0.034 0.000 0.301 7 A C -1.208 176.372 177.584 -0.007 0.000 1.059 7 A CA -0.690 51.365 52.037 0.031 0.000 0.710 7 A CB 2.189 21.216 19.000 0.045 0.000 1.288 7 A HN 1.669 9.819 8.150 0.000 0.000 0.408 8 V N 2.898 122.786 119.914 -0.044 0.000 2.447 8 V HA 0.411 4.510 4.120 -0.034 0.000 0.292 8 V C -2.408 173.617 176.094 -0.115 0.000 1.021 8 V CA -1.203 61.013 62.300 -0.141 0.000 0.850 8 V CB 1.179 32.793 31.823 -0.348 0.000 1.005 8 V HN 0.860 9.050 8.190 0.000 0.000 0.426 9 P HA 0.354 4.774 4.420 0.000 0.000 0.272 9 P C -0.877 176.376 177.300 -0.079 0.000 1.230 9 P CA -0.246 62.821 63.100 -0.054 0.000 0.788 9 P CB 0.831 32.499 31.700 -0.052 0.000 0.949 10 V N 3.081 122.984 119.914 -0.018 0.000 2.378 10 V HA 0.262 4.361 4.120 -0.034 0.000 0.288 10 V C 0.297 176.357 176.094 -0.056 0.000 1.016 10 V CA -0.590 61.704 62.300 -0.010 0.000 0.840 10 V CB 0.948 32.833 31.823 0.103 0.000 0.994 10 V HN 0.379 8.569 8.190 0.000 0.000 0.431 11 L N 4.219 125.361 121.223 -0.135 0.000 2.456 11 L HA 0.651 4.971 4.340 -0.034 0.000 0.257 11 L C 0.711 177.525 176.870 -0.093 0.000 1.162 11 L CA -0.220 54.549 54.840 -0.118 0.000 0.808 11 L CB 1.355 43.303 42.059 -0.186 0.000 1.136 11 L HN 0.752 8.982 8.230 0.000 0.000 0.466 12 T N -1.275 113.251 114.554 -0.047 0.000 2.924 12 T HA 0.861 5.191 4.350 -0.034 0.000 0.291 12 T C -0.656 174.025 174.700 -0.031 0.000 1.045 12 T CA -0.834 61.247 62.100 -0.033 0.000 1.015 12 T CB 2.273 71.148 68.868 0.012 0.000 1.103 12 T HN 0.818 9.058 8.240 0.000 0.000 0.496 13 A N 1.085 123.886 122.820 -0.031 0.000 2.566 13 A HA 0.660 4.959 4.320 -0.034 0.000 0.297 13 A C 0.592 178.162 177.584 -0.024 0.000 1.059 13 A CA -0.747 51.273 52.037 -0.028 0.000 0.691 13 A CB 1.330 20.308 19.000 -0.036 0.000 1.282 13 A HN 0.733 8.883 8.150 0.000 0.000 0.401 14 V N 0.600 120.498 119.914 -0.026 0.000 2.453 14 V HA -0.024 4.076 4.120 -0.034 0.000 0.247 14 V C 0.654 176.731 176.094 -0.028 0.000 1.048 14 V CA 2.240 64.522 62.300 -0.030 0.000 1.049 14 V CB -0.169 31.634 31.823 -0.034 0.000 0.672 14 V HN 0.847 9.037 8.190 0.000 0.000 0.457 15 D N -0.394 119.989 120.400 -0.027 0.000 2.477 15 D HA 0.218 4.838 4.640 -0.034 0.000 0.239 15 D C 0.806 177.094 176.300 -0.019 0.000 1.102 15 D CA -0.026 53.961 54.000 -0.022 0.000 0.901 15 D CB 1.486 42.272 40.800 -0.023 0.000 1.026 15 D HN -0.033 8.337 8.370 0.000 0.000 0.515 16 V N 4.922 124.823 119.914 -0.022 0.000 2.295 16 V HA -0.107 3.992 4.120 -0.034 0.000 0.246 16 V C -0.812 175.271 176.094 -0.018 0.000 1.049 16 V CA 1.464 63.744 62.300 -0.034 0.000 1.024 16 V CB -1.032 30.762 31.823 -0.049 0.000 0.648 16 V HN 0.476 8.666 8.190 0.000 0.000 0.447 17 P HA -0.103 4.317 4.420 0.000 0.000 0.218 17 P C 1.635 178.946 177.300 0.018 0.000 1.149 17 P CA 1.793 64.895 63.100 0.004 0.000 0.817 17 P CB -0.124 31.579 31.700 0.006 0.000 0.785 18 A N -0.356 122.471 122.820 0.013 0.000 1.933 18 A HA -0.237 4.062 4.320 -0.034 0.000 0.218 18 A C 2.285 179.898 177.584 0.049 0.000 1.175 18 A CA 2.142 54.190 52.037 0.019 0.000 0.628 18 A CB -1.668 17.330 19.000 -0.004 0.000 0.814 18 A HN 0.149 8.299 8.150 0.000 0.000 0.444 19 N N -0.261 118.471 118.700 0.053 0.000 2.216 19 N HA -0.096 4.623 4.740 -0.034 0.000 0.183 19 N C 1.460 177.124 175.510 0.257 0.000 1.017 19 N CA 1.452 54.583 53.050 0.134 0.000 0.861 19 N CB -0.248 38.296 38.487 0.096 0.000 0.986 19 N HN 0.137 8.517 8.380 0.000 0.000 0.428 20 V N -0.089 119.903 119.914 0.130 0.000 2.343 20 V HA -0.202 3.897 4.120 -0.034 0.000 0.247 20 V C 2.185 178.362 176.094 0.138 0.000 1.051 20 V CA 1.743 64.114 62.300 0.118 0.000 1.036 20 V CB -0.732 31.100 31.823 0.014 0.000 0.654 20 V HN 0.325 8.515 8.190 0.000 0.000 0.451 21 S N -0.341 115.419 115.700 0.099 0.000 2.383 21 S HA -0.215 4.234 4.470 -0.034 0.000 0.229 21 S C 1.734 176.372 174.600 0.063 0.000 1.030 21 S CA 1.940 60.183 58.200 0.070 0.000 1.002 21 S CB -0.474 62.756 63.200 0.050 0.000 0.829 21 S HN 0.632 8.942 8.310 0.000 0.000 0.467 22 F N 0.994 120.902 119.950 -0.070 0.000 2.075 22 F HA -0.113 4.393 4.527 -0.036 0.000 0.297 22 F C 1.796 177.424 175.800 -0.287 0.000 1.113 22 F CA 1.331 59.204 58.000 -0.211 0.000 1.218 22 F CB -0.633 38.184 39.000 -0.305 0.000 0.984 22 F HN 0.197 8.497 8.300 0.000 0.000 0.472 23 W N 0.067 121.261 121.300 -0.176 0.000 2.338 23 W HA -0.175 4.469 4.660 -0.026 0.000 0.304 23 W C 2.403 178.785 176.519 -0.229 0.000 1.212 23 W CA 1.853 58.968 57.345 -0.383 0.000 1.264 23 W CB -0.967 28.270 29.460 -0.372 0.000 1.142 23 W HN -0.131 8.049 8.180 0.000 0.000 0.512 24 V N -0.169 119.802 119.914 0.094 0.000 2.283 24 V HA -0.219 3.881 4.120 -0.034 0.000 0.239 24 V C 1.807 177.904 176.094 0.004 0.000 1.035 24 V CA 2.069 64.433 62.300 0.107 0.000 1.018 24 V CB -0.846 31.035 31.823 0.097 0.000 0.658 24 V HN -0.035 8.155 8.190 0.000 0.000 0.459 25 D N -0.221 120.148 120.400 -0.053 0.000 2.149 25 D HA -0.089 4.530 4.640 -0.034 0.000 0.201 25 D C 2.170 178.378 176.300 -0.154 0.000 0.972 25 D CA 1.716 55.672 54.000 -0.073 0.000 0.835 25 D CB -0.068 40.700 40.800 -0.053 0.000 0.966 25 D HN 0.402 8.772 8.370 0.000 0.000 0.476 26 T N 0.144 114.501 114.554 -0.328 0.000 3.004 26 T HA 0.171 4.500 4.350 -0.034 0.000 0.243 26 T C 1.912 176.281 174.700 -0.552 0.000 1.020 26 T CA 0.075 61.899 62.100 -0.460 0.000 1.145 26 T CB 0.332 68.773 68.868 -0.711 0.000 0.876 26 T HN 0.035 8.275 8.240 0.000 0.000 0.449 27 L N 0.601 121.391 121.223 -0.721 0.000 2.592 27 L HA 0.304 4.623 4.340 -0.034 0.000 0.227 27 L C 1.801 178.747 176.870 0.126 0.000 1.127 27 L CA 0.408 54.860 54.840 -0.648 0.000 0.884 27 L CB -0.310 41.086 42.059 -1.104 0.000 1.065 27 L HN 0.549 8.779 8.230 0.000 0.000 0.457 28 G N -0.154 108.722 108.800 0.126 0.000 2.141 28 G HA2 -0.281 3.658 3.960 -0.034 0.000 0.242 28 G HA3 -0.281 3.658 3.960 -0.034 0.000 0.242 28 G C 0.084 175.145 174.900 0.269 0.000 0.982 28 G CA -0.346 44.877 45.100 0.205 0.000 0.662 28 G HN 0.120 8.410 8.290 0.000 0.000 0.527 29 F N 0.696 120.718 119.950 0.121 0.000 2.375 29 F HA 0.613 5.116 4.527 -0.039 0.000 0.313 29 F C 1.095 176.950 175.800 0.092 0.000 1.176 29 F CA -0.603 57.487 58.000 0.150 0.000 1.142 29 F CB 0.628 39.757 39.000 0.215 0.000 1.275 29 F HN 0.074 8.374 8.300 0.000 0.000 0.544 30 E N 0.439 120.785 120.200 0.243 0.000 2.179 30 E HA 0.207 4.536 4.350 -0.034 0.000 0.275 30 E C -0.924 175.762 176.600 0.143 0.000 0.945 30 E CA -0.975 55.514 56.400 0.147 0.000 0.792 30 E CB 1.558 31.314 29.700 0.094 0.000 1.125 30 E HN 0.317 8.677 8.360 0.000 0.000 0.397 31 K N 2.692 123.150 120.400 0.097 0.000 2.349 31 K HA 0.017 4.316 4.320 -0.034 0.000 0.288 31 K C -0.187 176.450 176.600 0.061 0.000 1.058 31 K CA -0.098 56.221 56.287 0.053 0.000 0.953 31 K CB 0.657 33.178 32.500 0.036 0.000 0.997 31 K HN 0.407 8.657 8.250 0.000 0.000 0.477 32 D N 3.418 123.846 120.400 0.046 0.000 2.201 32 D HA 0.087 4.706 4.640 -0.034 0.000 0.209 32 D C -0.110 176.345 176.300 0.258 0.000 0.961 32 D CA 1.008 55.100 54.000 0.153 0.000 0.861 32 D CB 0.157 41.096 40.800 0.232 0.000 0.997 32 D HN 0.503 8.873 8.370 0.000 0.000 0.486 33 F N -2.709 117.281 119.950 0.066 0.000 2.858 33 F HA 0.633 5.142 4.527 -0.030 0.000 0.319 33 F C -0.607 175.224 175.800 0.053 0.000 1.166 33 F CA -0.817 57.216 58.000 0.055 0.000 0.899 33 F CB 1.042 40.073 39.000 0.052 0.000 1.332 33 F HN -0.030 8.270 8.300 0.000 0.000 0.461 34 G N 1.055 110.013 108.800 0.264 0.000 2.343 34 G HA2 0.456 4.396 3.960 -0.034 0.000 0.298 34 G HA3 0.456 4.396 3.960 -0.034 0.000 0.298 34 G C -2.476 172.495 174.900 0.117 0.000 1.644 34 G CA -0.226 44.942 45.100 0.114 0.000 0.958 34 G HN 1.361 9.651 8.290 0.000 0.000 0.702 35 D N -0.940 119.529 120.400 0.115 0.000 2.989 35 D HA 0.428 5.047 4.640 -0.034 0.000 0.284 35 D C 1.275 177.608 176.300 0.057 0.000 1.212 35 D CA -0.806 53.243 54.000 0.082 0.000 1.055 35 D CB 0.316 41.173 40.800 0.094 0.000 1.351 35 D HN 0.383 8.753 8.370 0.000 0.000 0.611 36 R N -0.600 119.930 120.500 0.049 0.000 2.235 36 R HA 0.105 4.424 4.340 -0.034 0.000 0.213 36 R C 0.464 176.791 176.300 0.045 0.000 1.059 36 R CA 1.024 57.145 56.100 0.033 0.000 0.997 36 R CB -0.109 30.206 30.300 0.026 0.000 0.884 36 R HN 0.394 8.664 8.270 0.000 0.000 0.462 37 D N -1.149 119.301 120.400 0.084 0.000 2.380 37 D HA 0.091 4.710 4.640 -0.034 0.000 0.212 37 D C -0.376 176.051 176.300 0.213 0.000 1.021 37 D CA 0.720 54.791 54.000 0.119 0.000 0.884 37 D CB 0.573 41.447 40.800 0.123 0.000 1.001 37 D HN -0.015 8.355 8.370 0.000 0.000 0.506 38 F N -0.106 119.858 119.950 0.023 0.000 2.672 38 F HA 0.496 5.001 4.527 -0.036 0.000 0.311 38 F C -1.751 174.042 175.800 -0.011 0.000 1.113 38 F CA -0.713 57.302 58.000 0.024 0.000 0.996 38 F CB 1.452 40.492 39.000 0.066 0.000 1.286 38 F HN -0.156 8.144 8.300 0.000 0.000 0.441 39 A N 2.500 125.074 122.820 -0.411 0.000 2.594 39 A HA 0.905 5.205 4.320 -0.034 0.000 0.291 39 A C -1.302 175.741 177.584 -0.901 0.000 1.105 39 A CA -0.351 51.380 52.037 -0.510 0.000 0.694 39 A CB 1.610 20.413 19.000 -0.330 0.000 1.291 39 A HN 1.370 9.520 8.150 0.000 0.000 0.410 40 G N -0.455 107.594 108.800 -1.252 0.000 2.591 40 G HA2 0.734 4.674 3.960 -0.034 0.000 0.306 40 G HA3 0.734 4.674 3.960 -0.034 0.000 0.306 40 G C -0.608 174.086 174.900 -0.343 0.000 1.334 40 G CA 0.045 44.694 45.100 -0.752 0.000 0.981 40 G HN 1.878 10.168 8.290 0.000 0.000 0.491 41 V N -0.650 119.190 119.914 -0.125 0.000 3.113 41 V HA 0.945 5.044 4.120 -0.034 0.000 0.316 41 V C -0.306 175.902 176.094 0.190 0.000 1.125 41 V CA -1.370 60.955 62.300 0.041 0.000 1.026 41 V CB 2.038 33.890 31.823 0.049 0.000 1.080 41 V HN 1.035 9.225 8.190 0.000 0.000 0.444 42 R N 1.143 121.826 120.500 0.304 0.000 2.710 42 R HA 0.770 5.090 4.340 -0.034 0.000 0.270 42 R C -1.610 174.722 176.300 0.054 0.000 1.021 42 R CA -0.844 55.392 56.100 0.227 0.000 0.889 42 R CB 2.473 32.853 30.300 0.133 0.000 1.243 42 R HN 1.025 9.295 8.270 0.000 0.000 0.464 43 R N 1.675 122.089 120.500 -0.143 0.000 2.522 43 R HA 0.407 4.726 4.340 -0.034 0.000 0.273 43 R C -0.256 175.949 176.300 -0.159 0.000 1.133 43 R CA 0.566 56.455 56.100 -0.352 0.000 0.969 43 R CB 1.551 31.246 30.300 -1.007 0.000 1.235 43 R HN 0.953 9.223 8.270 0.000 0.000 0.433 44 G N 2.949 111.691 108.800 -0.096 0.000 2.566 44 G HA2 -0.335 3.604 3.960 -0.034 0.000 0.280 44 G HA3 -0.335 3.604 3.960 -0.034 0.000 0.280 44 G C -0.029 174.868 174.900 -0.006 0.000 1.225 44 G CA 0.459 45.536 45.100 -0.039 0.000 0.966 44 G HN 0.669 8.959 8.290 0.000 0.000 0.560 45 D N 0.700 121.108 120.400 0.013 0.000 2.328 45 D HA 0.293 4.913 4.640 -0.034 0.000 0.226 45 D C 1.099 177.424 176.300 0.043 0.000 1.066 45 D CA 0.961 54.978 54.000 0.029 0.000 0.861 45 D CB -0.132 40.687 40.800 0.031 0.000 0.912 45 D HN 0.692 9.062 8.370 0.000 0.000 0.521 46 I N -3.026 117.573 120.570 0.050 0.000 2.910 46 I HA 0.565 4.715 4.170 -0.034 0.000 0.310 46 I C -0.382 175.791 176.117 0.094 0.000 1.043 46 I CA -1.004 60.341 61.300 0.074 0.000 1.053 46 I CB 2.036 40.099 38.000 0.105 0.000 1.242 46 I HN -0.419 7.791 8.210 0.000 0.000 0.452 47 R N 3.078 123.624 120.500 0.077 0.000 2.795 47 R HA 0.829 5.148 4.340 -0.034 0.000 0.275 47 R C -1.638 174.652 176.300 -0.017 0.000 0.981 47 R CA -0.910 55.232 56.100 0.070 0.000 0.917 47 R CB 2.312 32.642 30.300 0.050 0.000 1.202 47 R HN 0.613 8.883 8.270 0.000 0.000 0.469 48 L N 2.162 123.360 121.223 -0.042 0.000 2.408 48 L HA 0.497 4.816 4.340 -0.034 0.000 0.268 48 L C -0.828 175.960 176.870 -0.136 0.000 0.986 48 L CA -1.049 53.676 54.840 -0.190 0.000 0.820 48 L CB 2.007 43.838 42.059 -0.379 0.000 1.303 48 L HN 0.477 8.707 8.230 0.000 0.000 0.411 49 H N 2.938 121.895 119.070 -0.188 0.000 2.525 49 H HA 0.651 5.177 4.556 -0.050 0.000 0.340 49 H C -0.696 174.340 175.328 -0.486 0.000 1.168 49 H CA -0.679 55.183 56.048 -0.310 0.000 1.247 49 H CB 2.081 31.773 29.762 -0.117 0.000 1.568 49 H HN 0.348 8.628 8.280 0.000 0.000 0.536 50 I N 1.034 121.245 120.570 -0.597 0.000 2.468 50 I HA 0.168 4.317 4.170 -0.034 0.000 0.285 50 I C -0.199 175.500 176.117 -0.697 0.000 1.039 50 I CA -0.436 60.562 61.300 -0.503 0.000 1.074 50 I CB 1.761 39.539 38.000 -0.369 0.000 1.228 50 I HN 0.298 8.508 8.210 0.000 0.000 0.436 51 S N 5.798 121.242 115.700 -0.427 0.000 2.501 51 S HA 0.542 4.991 4.470 -0.034 0.000 0.301 51 S C -0.316 174.260 174.600 -0.039 0.000 1.096 51 S CA -0.681 57.396 58.200 -0.205 0.000 1.063 51 S CB 1.540 64.798 63.200 0.097 0.000 1.042 51 S HN 0.645 8.955 8.310 0.000 0.000 0.494 52 R N 1.806 122.327 120.500 0.035 0.000 2.543 52 R HA 0.400 4.719 4.340 -0.034 0.000 0.277 52 R C -0.283 176.038 176.300 0.035 0.000 1.074 52 R CA 0.192 56.305 56.100 0.023 0.000 1.076 52 R CB 0.623 30.945 30.300 0.038 0.000 0.993 52 R HN 0.633 8.903 8.270 0.000 0.000 0.459 53 T N 1.077 115.637 114.554 0.010 0.000 2.906 53 T HA 0.200 4.530 4.350 -0.034 0.000 0.295 53 T C 0.158 174.816 174.700 -0.071 0.000 1.061 53 T CA -0.740 61.368 62.100 0.013 0.000 1.000 53 T CB 1.655 70.560 68.868 0.062 0.000 1.103 53 T HN 0.659 8.899 8.240 0.000 0.000 0.486 54 E N 1.044 121.120 120.200 -0.207 0.000 2.442 54 E HA 0.060 4.390 4.350 -0.034 0.000 0.195 54 E C -0.058 176.243 176.600 -0.498 0.000 1.030 54 E CA 0.521 56.685 56.400 -0.394 0.000 0.869 54 E CB 0.128 29.481 29.700 -0.578 0.000 0.857 54 E HN 0.568 8.928 8.360 0.000 0.000 0.505 55 H N 0.500 119.574 119.070 0.008 0.000 2.551 55 H HA 0.144 4.679 4.556 -0.035 0.000 0.321 55 H C 0.800 176.129 175.328 0.001 0.000 1.028 55 H CA -0.288 55.763 56.048 0.005 0.000 1.215 55 H CB 1.913 31.680 29.762 0.008 0.000 1.414 55 H HN -0.046 8.234 8.280 0.000 0.000 0.480 56 Q N 3.237 123.085 119.800 0.080 0.000 2.170 56 Q HA -0.083 4.236 4.340 -0.034 0.000 0.203 56 Q C 1.819 177.848 176.000 0.048 0.000 0.976 56 Q CA 1.141 56.967 55.803 0.039 0.000 0.858 56 Q CB -0.143 28.603 28.738 0.015 0.000 0.907 56 Q HN 0.799 9.069 8.270 0.000 0.000 0.433 57 I N -0.922 119.689 120.570 0.068 0.000 2.493 57 I HA -0.201 3.948 4.170 -0.034 0.000 0.254 57 I C 1.404 177.549 176.117 0.046 0.000 1.160 57 I CA 0.582 61.909 61.300 0.045 0.000 1.445 57 I CB 0.106 38.128 38.000 0.036 0.000 1.086 57 I HN 0.080 8.290 8.210 0.000 0.000 0.433 58 V N 1.316 121.273 119.914 0.073 0.000 2.343 58 V HA -0.283 3.817 4.120 -0.034 0.000 0.247 58 V C 2.717 178.839 176.094 0.047 0.000 1.051 58 V CA 1.938 64.276 62.300 0.062 0.000 1.036 58 V CB -1.108 30.771 31.823 0.094 0.000 0.654 58 V HN 0.587 8.777 8.190 0.000 0.000 0.451 59 A N -0.501 122.342 122.820 0.039 0.000 1.930 59 A HA -0.200 4.099 4.320 -0.034 0.000 0.217 59 A C 1.892 179.485 177.584 0.015 0.000 1.175 59 A CA 1.677 53.726 52.037 0.020 0.000 0.627 59 A CB -0.516 18.487 19.000 0.005 0.000 0.815 59 A HN 0.510 8.660 8.150 0.000 0.000 0.443 60 D N 0.042 120.450 120.400 0.013 0.000 2.378 60 D HA -0.031 4.589 4.640 -0.034 0.000 0.227 60 D C 0.515 176.829 176.300 0.024 0.000 1.012 60 D CA 0.526 54.531 54.000 0.007 0.000 0.905 60 D CB -0.097 40.704 40.800 0.001 0.000 0.895 60 D HN 0.430 8.800 8.370 0.000 0.000 0.532 61 N N -0.386 118.335 118.700 0.035 0.000 2.197 61 N HA 0.028 4.747 4.740 -0.034 0.000 0.228 61 N C -0.397 175.148 175.510 0.059 0.000 1.212 61 N CA 0.048 53.127 53.050 0.048 0.000 0.883 61 N CB 1.357 39.870 38.487 0.043 0.000 1.107 61 N HN -0.073 8.307 8.380 0.000 0.000 0.519 62 T N 0.874 115.459 114.554 0.052 0.000 2.875 62 T HA 0.473 4.802 4.350 -0.034 0.000 0.284 62 T C 0.428 175.167 174.700 0.065 0.000 0.995 62 T CA -0.261 61.873 62.100 0.055 0.000 1.060 62 T CB 1.633 70.522 68.868 0.036 0.000 0.967 62 T HN 0.167 8.407 8.240 0.000 0.000 0.476 63 S N 0.725 116.477 115.700 0.086 0.000 2.705 63 S HA 0.949 5.399 4.470 -0.034 0.000 0.280 63 S C -1.219 173.438 174.600 0.095 0.000 1.174 63 S CA -0.926 57.327 58.200 0.087 0.000 0.823 63 S CB 1.806 65.094 63.200 0.146 0.000 1.162 63 S HN 1.102 9.412 8.310 0.000 0.000 0.487 64 A N -0.198 122.652 122.820 0.049 0.000 2.610 64 A HA 0.710 5.009 4.320 -0.034 0.000 0.291 64 A C -2.166 175.430 177.584 0.020 0.000 1.086 64 A CA -0.727 51.367 52.037 0.096 0.000 0.677 64 A CB 0.916 19.907 19.000 -0.015 0.000 1.278 64 A HN 0.770 8.920 8.150 0.000 0.000 0.414 65 W N 1.049 122.302 121.300 -0.079 0.000 2.632 65 W HA 0.645 5.283 4.660 -0.038 0.000 0.328 65 W C -1.191 175.240 176.519 -0.147 0.000 1.044 65 W CA -0.358 56.919 57.345 -0.114 0.000 1.225 65 W CB 1.844 31.236 29.460 -0.112 0.000 1.396 65 W HN 0.498 8.678 8.180 0.000 0.000 0.499 66 I N 2.637 123.152 120.570 -0.091 0.000 2.498 66 I HA 0.185 4.334 4.170 -0.034 0.000 0.290 66 I C -0.215 175.941 176.117 0.065 0.000 1.032 66 I CA -0.885 60.388 61.300 -0.045 0.000 1.073 66 I CB 2.350 40.246 38.000 -0.173 0.000 1.251 66 I HN 0.248 8.458 8.210 0.000 0.000 0.426 67 E N 5.372 125.640 120.200 0.112 0.000 2.227 67 E HA 0.504 4.833 4.350 -0.034 0.000 0.282 67 E C -0.827 175.855 176.600 0.137 0.000 1.015 67 E CA -0.529 55.945 56.400 0.124 0.000 0.823 67 E CB 2.330 32.087 29.700 0.095 0.000 1.081 67 E HN 0.435 8.795 8.360 0.000 0.000 0.396 68 V N -0.552 119.449 119.914 0.146 0.000 3.130 68 V HA 0.395 4.494 4.120 -0.034 0.000 0.310 68 V C 0.830 176.979 176.094 0.091 0.000 1.158 68 V CA -0.614 61.765 62.300 0.132 0.000 1.029 68 V CB 1.518 33.442 31.823 0.168 0.000 1.057 68 V HN 0.810 9.000 8.190 0.000 0.000 0.436 69 T N -2.590 112.000 114.554 0.060 0.000 3.043 69 T HA 0.115 4.444 4.350 -0.034 0.000 0.263 69 T C 0.422 175.147 174.700 0.043 0.000 1.094 69 T CA 1.423 63.549 62.100 0.044 0.000 1.127 69 T CB -0.194 68.689 68.868 0.025 0.000 0.905 69 T HN 0.847 9.087 8.240 0.000 0.000 0.490 70 D N 1.372 121.798 120.400 0.044 0.000 2.472 70 D HA 0.270 4.890 4.640 -0.034 0.000 0.248 70 D C -2.285 174.053 176.300 0.063 0.000 1.271 70 D CA -2.004 52.019 54.000 0.038 0.000 0.888 70 D CB 1.714 42.516 40.800 0.004 0.000 1.337 70 D HN -0.044 8.326 8.370 0.000 0.000 0.526 71 P HA -0.057 4.363 4.420 0.000 0.000 0.220 71 P C 0.885 178.310 177.300 0.208 0.000 1.148 71 P CA 0.766 64.025 63.100 0.266 0.000 0.803 71 P CB 0.696 32.582 31.700 0.310 0.000 0.782 72 D N 0.008 120.455 120.400 0.079 0.000 2.123 72 D HA -0.075 4.545 4.640 -0.034 0.000 0.200 72 D C 2.029 178.310 176.300 -0.031 0.000 0.976 72 D CA 1.318 55.317 54.000 -0.002 0.000 0.831 72 D CB -0.206 40.582 40.800 -0.019 0.000 0.974 72 D HN 0.090 8.460 8.370 0.000 0.000 0.469 73 A N 1.364 124.161 122.820 -0.038 0.000 1.902 73 A HA -0.166 4.134 4.320 -0.034 0.000 0.217 73 A C 2.182 179.667 177.584 -0.165 0.000 1.181 73 A CA 0.963 52.952 52.037 -0.081 0.000 0.623 73 A CB -0.660 18.297 19.000 -0.072 0.000 0.818 73 A HN 0.186 8.335 8.150 0.000 0.000 0.443 74 L N -0.879 120.237 121.223 -0.179 0.000 2.056 74 L HA -0.162 4.157 4.340 -0.034 0.000 0.207 74 L C 2.404 178.955 176.870 -0.532 0.000 1.078 74 L CA 2.514 57.099 54.840 -0.425 0.000 0.749 74 L CB -0.790 41.060 42.059 -0.347 0.000 0.901 74 L HN 0.633 8.863 8.230 0.000 0.000 0.433 75 H N -0.156 118.584 119.070 -0.550 0.000 2.352 75 H HA -0.225 4.310 4.556 -0.035 0.000 0.299 75 H C 2.074 177.168 175.328 -0.390 0.000 1.097 75 H CA 2.052 57.636 56.048 -0.774 0.000 1.311 75 H CB 0.182 29.410 29.762 -0.890 0.000 1.377 75 H HN 0.648 8.928 8.280 0.000 0.000 0.504 76 E N 0.462 120.587 120.200 -0.125 0.000 2.106 76 E HA -0.168 4.162 4.350 -0.034 0.000 0.192 76 E C 2.201 178.721 176.600 -0.134 0.000 0.984 76 E CA 0.942 57.288 56.400 -0.092 0.000 0.806 76 E CB -0.074 29.598 29.700 -0.047 0.000 0.750 76 E HN 0.564 8.924 8.360 0.000 0.000 0.458 77 E N -0.419 119.671 120.200 -0.183 0.000 2.049 77 E HA -0.201 4.128 4.350 -0.034 0.000 0.198 77 E C 1.411 177.991 176.600 -0.033 0.000 1.007 77 E CA 1.589 57.894 56.400 -0.158 0.000 0.809 77 E CB -0.108 29.409 29.700 -0.306 0.000 0.749 77 E HN 0.465 8.825 8.360 0.000 0.000 0.450 78 W N -0.487 120.675 121.300 -0.229 0.000 2.905 78 W HA 0.265 4.902 4.660 -0.037 0.000 0.251 78 W C 1.956 178.308 176.519 -0.279 0.000 1.305 78 W CA 0.382 57.577 57.345 -0.249 0.000 1.465 78 W CB -0.510 28.782 29.460 -0.280 0.000 1.122 78 W HN 0.145 8.325 8.180 0.000 0.000 0.659 79 A N 0.218 122.960 122.820 -0.130 0.000 2.121 79 A HA -0.116 4.184 4.320 -0.034 0.000 0.218 79 A C 2.048 179.586 177.584 -0.075 0.000 1.154 79 A CA 0.855 52.788 52.037 -0.174 0.000 0.679 79 A CB -0.501 18.364 19.000 -0.225 0.000 0.795 79 A HN 0.208 8.358 8.150 0.000 0.000 0.458 80 R N -1.046 119.429 120.500 -0.042 0.000 2.189 80 R HA 0.017 4.336 4.340 -0.034 0.000 0.223 80 R C 1.573 177.855 176.300 -0.030 0.000 1.092 80 R CA 1.067 57.150 56.100 -0.028 0.000 0.989 80 R CB -0.093 30.198 30.300 -0.015 0.000 0.876 80 R HN 0.493 8.763 8.270 0.000 0.000 0.457 81 A N -0.361 122.436 122.820 -0.037 0.000 2.551 81 A HA 0.249 4.548 4.320 -0.034 0.000 0.252 81 A C -0.046 177.495 177.584 -0.073 0.000 1.199 81 A CA -0.218 51.782 52.037 -0.061 0.000 0.972 81 A CB 1.090 20.036 19.000 -0.090 0.000 1.153 81 A HN -0.021 8.129 8.150 0.000 0.000 0.559 82 V N 0.524 120.398 119.914 -0.065 0.000 2.604 82 V HA 0.485 4.584 4.120 -0.034 0.000 0.305 82 V C 0.514 176.592 176.094 -0.028 0.000 1.043 82 V CA -0.729 61.547 62.300 -0.040 0.000 0.888 82 V CB 1.637 33.427 31.823 -0.055 0.000 0.995 82 V HN 0.326 8.516 8.190 0.000 0.000 0.429 83 S N 2.380 118.073 115.700 -0.011 0.000 2.558 83 S HA 0.055 4.504 4.470 -0.034 0.000 0.288 83 S C 1.208 175.819 174.600 0.020 0.000 1.318 83 S CA 0.421 58.619 58.200 -0.004 0.000 1.056 83 S CB 0.768 63.962 63.200 -0.010 0.000 0.853 83 S HN 1.101 9.411 8.310 0.000 0.000 0.505 84 T N 0.564 115.133 114.554 0.025 0.000 3.122 84 T HA 0.177 4.506 4.350 -0.034 0.000 0.250 84 T C 0.118 174.875 174.700 0.094 0.000 1.067 84 T CA -0.284 61.853 62.100 0.063 0.000 0.966 84 T CB -0.130 68.768 68.868 0.051 0.000 1.002 84 T HN 0.528 8.768 8.240 0.000 0.000 0.542 85 D N 0.980 121.423 120.400 0.072 0.000 2.522 85 D HA 0.141 4.761 4.640 -0.034 0.000 0.218 85 D C 0.466 176.821 176.300 0.092 0.000 1.149 85 D CA -0.941 53.102 54.000 0.071 0.000 0.981 85 D CB -0.194 40.623 40.800 0.028 0.000 1.041 85 D HN 0.254 8.624 8.370 0.000 0.000 0.518 86 Y N 2.748 123.056 120.300 0.014 0.000 2.256 86 Y HA -0.178 4.351 4.550 -0.035 0.000 0.288 86 Y C 2.087 177.987 175.900 -0.001 0.000 1.155 86 Y CA 1.755 59.861 58.100 0.009 0.000 1.203 86 Y CB 0.074 38.551 38.460 0.029 0.000 0.980 86 Y HN 0.434 8.714 8.280 0.000 0.000 0.530 87 A N -0.730 122.130 122.820 0.066 0.000 2.121 87 A HA -0.135 4.164 4.320 -0.034 0.000 0.218 87 A C 0.859 178.405 177.584 -0.063 0.000 1.154 87 A CA 1.122 53.163 52.037 0.006 0.000 0.679 87 A CB -0.543 18.485 19.000 0.046 0.000 0.795 87 A HN 0.380 8.530 8.150 0.000 0.000 0.458 88 D N 0.780 121.137 120.400 -0.072 0.000 2.393 88 D HA 0.140 4.759 4.640 -0.034 0.000 0.232 88 D C 0.959 177.179 176.300 -0.132 0.000 1.192 88 D CA 0.627 54.579 54.000 -0.080 0.000 0.882 88 D CB 0.628 41.395 40.800 -0.055 0.000 1.038 88 D HN 0.228 8.598 8.370 0.000 0.000 0.499 89 T N -0.140 114.337 114.554 -0.129 0.000 3.366 89 T HA -0.010 4.319 4.350 -0.034 0.000 0.249 89 T C 1.356 175.980 174.700 -0.126 0.000 1.028 89 T CA 0.158 62.164 62.100 -0.157 0.000 0.938 89 T CB -0.349 68.433 68.868 -0.145 0.000 1.046 89 T HN 0.171 8.411 8.240 0.000 0.000 0.587 90 S N -0.683 114.953 115.700 -0.105 0.000 2.558 90 S HA 0.507 4.956 4.470 -0.034 0.000 0.217 90 S C 0.994 175.532 174.600 -0.103 0.000 0.975 90 S CA -0.039 58.107 58.200 -0.090 0.000 0.912 90 S CB 0.029 63.189 63.200 -0.067 0.000 0.776 90 S HN 0.800 9.110 8.310 0.000 0.000 0.526 91 G N 1.147 109.870 108.800 -0.128 0.000 2.721 91 G HA2 0.631 4.570 3.960 -0.034 0.000 0.296 91 G HA3 0.631 4.570 3.960 -0.034 0.000 0.296 91 G C -3.365 171.411 174.900 -0.206 0.000 1.383 91 G CA -1.471 43.538 45.100 -0.151 0.000 0.788 91 G HN 0.137 8.427 8.290 0.000 0.000 0.500 92 P HA 0.557 4.977 4.420 0.000 0.000 0.273 92 P C -0.409 176.788 177.300 -0.172 0.000 1.250 92 P CA 0.107 63.007 63.100 -0.334 0.000 0.793 92 P CB 1.689 33.014 31.700 -0.624 0.000 1.011 93 A N 0.487 123.249 122.820 -0.098 0.000 2.544 93 A HA 0.672 4.971 4.320 -0.034 0.000 0.291 93 A C -1.479 176.247 177.584 0.237 0.000 1.055 93 A CA -0.629 51.432 52.037 0.039 0.000 0.651 93 A CB 1.192 20.188 19.000 -0.007 0.000 1.296 93 A HN 0.621 8.771 8.150 0.000 0.000 0.431 94 M N 0.988 120.761 119.600 0.288 0.000 2.572 94 M HA 0.672 5.131 4.480 -0.034 0.000 0.299 94 M C -0.065 176.387 176.300 0.253 0.000 1.205 94 M CA -0.126 55.359 55.300 0.308 0.000 0.876 94 M CB 2.283 34.979 32.600 0.159 0.000 1.728 94 M HN 1.178 9.468 8.290 0.000 0.000 0.458 95 T N 0.496 115.119 114.554 0.114 0.000 2.881 95 T HA 0.754 5.083 4.350 -0.034 0.000 0.278 95 T C -2.694 172.114 174.700 0.181 0.000 0.982 95 T CA -1.471 60.615 62.100 -0.024 0.000 0.989 95 T CB 0.704 69.417 68.868 -0.258 0.000 1.058 95 T HN 0.472 8.712 8.240 0.000 0.000 0.529 96 P HA 0.311 4.731 4.420 0.000 0.000 0.274 96 P C -0.404 176.846 177.300 -0.084 0.000 1.256 96 P CA -0.696 62.380 63.100 -0.040 0.000 0.795 96 P CB 0.237 31.909 31.700 -0.046 0.000 1.038 97 V N 0.344 120.084 119.914 -0.290 0.000 2.637 97 V HA 0.483 4.582 4.120 -0.034 0.000 0.296 97 V C 1.177 177.260 176.094 -0.019 0.000 1.046 97 V CA 1.009 63.255 62.300 -0.089 0.000 1.066 97 V CB 0.003 31.735 31.823 -0.151 0.000 0.968 97 V HN 0.906 9.096 8.190 0.000 0.000 0.483 98 G N 3.618 112.448 108.800 0.050 0.000 2.975 98 G HA2 0.606 4.546 3.960 -0.034 0.000 0.291 98 G HA3 0.606 4.546 3.960 -0.034 0.000 0.291 98 G C -1.263 173.676 174.900 0.064 0.000 1.334 98 G CA -0.497 44.629 45.100 0.042 0.000 0.843 98 G HN 0.483 8.773 8.290 0.000 0.000 0.548 99 E N -0.157 120.078 120.200 0.058 0.000 2.202 99 E HA 0.583 4.912 4.350 -0.034 0.000 0.272 99 E C -0.369 176.278 176.600 0.077 0.000 0.951 99 E CA -0.400 56.038 56.400 0.063 0.000 0.813 99 E CB 1.965 31.691 29.700 0.044 0.000 1.151 99 E HN 0.598 8.958 8.360 0.000 0.000 0.398 100 S N 0.841 116.592 115.700 0.085 0.000 2.661 100 S HA 0.509 4.959 4.470 -0.034 0.000 0.285 100 S C -2.283 172.351 174.600 0.057 0.000 1.138 100 S CA -1.310 56.945 58.200 0.092 0.000 0.855 100 S CB 1.802 65.093 63.200 0.152 0.000 1.136 100 S HN 0.074 8.384 8.310 0.000 0.000 0.484 101 P HA 0.103 4.523 4.420 0.000 0.000 0.221 101 P C 1.112 178.413 177.300 0.001 0.000 1.145 101 P CA 1.375 64.479 63.100 0.005 0.000 0.795 101 P CB -0.150 31.537 31.700 -0.021 0.000 0.775 102 A N -1.423 121.405 122.820 0.013 0.000 2.178 102 A HA 0.499 4.798 4.320 -0.034 0.000 0.211 102 A C 1.210 178.822 177.584 0.048 0.000 1.157 102 A CA 1.028 53.074 52.037 0.016 0.000 0.780 102 A CB -0.632 18.378 19.000 0.016 0.000 0.828 102 A HN 0.342 8.492 8.150 0.000 0.000 0.476 103 G N -0.994 107.842 108.800 0.061 0.000 2.352 103 G HA2 0.003 3.943 3.960 -0.034 0.000 0.324 103 G HA3 0.003 3.943 3.960 -0.034 0.000 0.324 103 G C -0.675 174.277 174.900 0.088 0.000 1.249 103 G CA -0.714 44.425 45.100 0.064 0.000 1.053 103 G HN 0.459 8.749 8.290 0.000 0.000 0.492 104 R N 1.086 121.638 120.500 0.087 0.000 2.590 104 R HA 0.508 4.828 4.340 -0.034 0.000 0.274 104 R C 0.415 176.800 176.300 0.141 0.000 1.061 104 R CA 0.865 57.025 56.100 0.100 0.000 1.081 104 R CB 0.534 30.887 30.300 0.087 0.000 0.984 104 R HN 0.852 9.122 8.270 0.000 0.000 0.448 105 E N 1.749 122.047 120.200 0.163 0.000 2.416 105 E HA 0.465 4.794 4.350 -0.034 0.000 0.280 105 E C -1.348 175.404 176.600 0.254 0.000 1.055 105 E CA -0.970 55.542 56.400 0.186 0.000 0.825 105 E CB 1.004 30.811 29.700 0.178 0.000 1.312 105 E HN 0.381 8.741 8.360 0.000 0.000 0.452 106 F N -0.449 119.599 119.950 0.164 0.000 2.692 106 F HA 0.977 5.484 4.527 -0.033 0.000 0.320 106 F C -1.322 174.554 175.800 0.126 0.000 1.123 106 F CA -1.013 57.062 58.000 0.125 0.000 0.961 106 F CB 1.294 40.418 39.000 0.207 0.000 1.383 106 F HN 0.746 9.046 8.300 0.000 0.000 0.483 107 A N 0.772 123.664 122.820 0.120 0.000 2.413 107 A HA 0.834 5.134 4.320 -0.034 0.000 0.307 107 A C -1.841 175.870 177.584 0.212 0.000 1.087 107 A CA -0.928 51.034 52.037 -0.125 0.000 0.750 107 A CB 1.759 20.438 19.000 -0.536 0.000 1.296 107 A HN 0.832 8.982 8.150 0.000 0.000 0.423 108 V N 1.470 121.530 119.914 0.244 0.000 2.495 108 V HA 0.523 4.623 4.120 -0.034 0.000 0.298 108 V C 0.177 176.388 176.094 0.195 0.000 1.031 108 V CA -0.612 61.866 62.300 0.297 0.000 0.871 108 V CB 1.605 33.619 31.823 0.319 0.000 0.988 108 V HN 0.902 9.092 8.190 0.000 0.000 0.432 109 R N 3.486 124.099 120.500 0.189 0.000 2.229 109 R HA 0.391 4.710 4.340 -0.034 0.000 0.332 109 R C -0.520 175.667 176.300 -0.187 0.000 0.989 109 R CA -0.562 55.552 56.100 0.023 0.000 0.842 109 R CB 0.777 31.025 30.300 -0.087 0.000 1.119 109 R HN 0.929 9.199 8.270 0.000 0.000 0.456 110 D N 4.785 125.048 120.400 -0.229 0.000 2.423 110 D HA 0.187 4.806 4.640 -0.034 0.000 0.255 110 D C -1.844 174.117 176.300 -0.565 0.000 1.174 110 D CA -2.198 51.430 54.000 -0.620 0.000 1.008 110 D CB 0.591 41.230 40.800 -0.268 0.000 1.101 110 D HN 0.218 8.588 8.370 0.000 0.000 0.516 111 P HA 0.014 4.434 4.420 0.000 0.000 0.225 111 P C 0.917 178.079 177.300 -0.230 0.000 1.148 111 P CA 1.592 64.435 63.100 -0.428 0.000 0.779 111 P CB -0.057 31.408 31.700 -0.391 0.000 0.780 112 A N -0.792 121.926 122.820 -0.169 0.000 2.067 112 A HA 0.371 4.670 4.320 -0.034 0.000 0.217 112 A C 1.819 179.358 177.584 -0.074 0.000 1.156 112 A CA 1.339 53.325 52.037 -0.086 0.000 0.683 112 A CB -1.030 17.949 19.000 -0.035 0.000 0.808 112 A HN 0.269 8.419 8.150 0.000 0.000 0.455 113 G N -1.350 107.394 108.800 -0.094 0.000 2.205 113 G HA2 -0.175 3.764 3.960 -0.034 0.000 0.180 113 G HA3 -0.175 3.764 3.960 -0.034 0.000 0.180 113 G C -0.076 174.806 174.900 -0.030 0.000 1.004 113 G CA -0.075 44.981 45.100 -0.073 0.000 0.670 113 G HN 0.434 8.724 8.290 0.000 0.000 0.496 114 N N -0.088 118.612 118.700 -0.000 0.000 2.482 114 N HA 0.338 5.057 4.740 -0.034 0.000 0.260 114 N C -0.319 175.222 175.510 0.050 0.000 1.236 114 N CA 0.672 53.746 53.050 0.040 0.000 0.938 114 N CB 1.734 40.266 38.487 0.074 0.000 1.128 114 N HN 0.287 8.667 8.380 0.000 0.000 0.448 115 C N 2.710 122.033 119.300 0.038 0.000 2.271 115 C HA 0.448 4.888 4.460 -0.034 0.000 0.323 115 C C -0.333 174.602 174.990 -0.092 0.000 1.245 115 C CA -0.431 58.579 59.018 -0.014 0.000 1.548 115 C CB -0.947 26.783 27.740 -0.016 0.000 2.214 115 C HN 0.379 8.609 8.230 0.000 0.000 0.477 116 V N 7.673 127.540 119.914 -0.079 0.000 2.384 116 V HA 0.432 4.531 4.120 -0.034 0.000 0.287 116 V C 0.068 175.876 176.094 -0.477 0.000 1.020 116 V CA -0.424 61.760 62.300 -0.193 0.000 0.850 116 V CB 1.043 32.894 31.823 0.047 0.000 0.987 116 V HN 0.795 8.985 8.190 0.000 0.000 0.436 117 H N 4.455 123.025 119.070 -0.833 0.000 2.527 117 H HA 0.399 4.934 4.556 -0.035 0.000 0.321 117 H C -1.234 173.583 175.328 -0.851 0.000 1.087 117 H CA -0.217 55.310 56.048 -0.869 0.000 1.337 117 H CB 1.385 30.266 29.762 -1.469 0.000 1.440 117 H HN 0.480 8.760 8.280 0.000 0.000 0.490 118 F N 1.536 121.246 119.950 -0.400 0.000 2.347 118 F HA 0.179 4.686 4.527 -0.034 0.000 0.366 118 F C 0.841 176.538 175.800 -0.171 0.000 1.107 118 F CA -0.393 57.423 58.000 -0.307 0.000 1.058 118 F CB 1.760 40.391 39.000 -0.614 0.000 1.236 118 F HN 0.352 8.652 8.300 0.000 0.000 0.456 119 T N 2.192 116.817 114.554 0.118 0.000 2.932 119 T HA 0.800 5.129 4.350 -0.034 0.000 0.289 119 T C -0.170 174.619 174.700 0.148 0.000 1.039 119 T CA -0.708 61.489 62.100 0.163 0.000 1.024 119 T CB 1.165 70.177 68.868 0.240 0.000 1.090 119 T HN 0.691 8.931 8.240 0.000 0.000 0.496 120 A N 1.344 124.242 122.820 0.130 0.000 2.520 120 A HA 0.617 4.917 4.320 -0.034 0.000 0.235 120 A C 0.735 178.370 177.584 0.086 0.000 1.065 120 A CA 0.341 52.439 52.037 0.101 0.000 0.764 120 A CB -0.572 18.477 19.000 0.082 0.000 1.002 120 A HN 1.317 9.467 8.150 0.000 0.000 0.502 121 G N 0.555 109.398 108.800 0.071 0.000 2.698 121 G HA2 0.605 4.544 3.960 -0.034 0.000 0.293 121 G HA3 0.605 4.544 3.960 -0.034 0.000 0.293 121 G C -1.103 173.823 174.900 0.044 0.000 1.437 121 G CA -0.478 44.656 45.100 0.057 0.000 0.852 121 G HN 0.883 9.173 8.290 0.000 0.000 0.499 122 E N 0.000 120.220 120.200 0.033 0.000 2.725 122 E HA 0.000 4.329 4.350 -0.034 0.000 0.291 122 E CA 0.000 56.416 56.400 0.027 0.000 0.976 122 E CB 0.000 29.713 29.700 0.022 0.000 0.812 122 E HN 0.000 8.360 8.360 0.000 0.000 0.440