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 2kku_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKIVGVTYP IPKRFMDRFF KKGKDVFVKP ATVWKELKPG MKFVFYQSHE DATA SEQUENCE DTGFVGEARI KRVVLSENPM QFFETFGDRV FLTKDELKEY MKSQERWGRR DATA SEQUENCE RESKKKKLWM AIELEDVKKY DKPIKPKRLV PVGGQYLRE 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 4.455 4.480 -0.042 0.000 0.227 1 M C 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.038 0.000 1.302 2 S N 1.829 117.494 115.700 -0.058 0.000 2.500 2 S HA -0.177 4.240 4.470 -0.088 0.000 0.239 2 S C 0.266 174.823 174.600 -0.071 0.000 0.989 2 S CA 2.081 60.238 58.200 -0.071 0.000 0.951 2 S CB -0.269 62.895 63.200 -0.061 0.000 0.759 2 S HN 0.651 8.931 8.310 -0.050 0.000 0.523 3 K N -3.061 117.305 120.400 -0.056 0.000 2.209 3 K HA -0.100 4.193 4.320 -0.046 0.000 0.204 3 K C 0.459 177.024 176.600 -0.059 0.000 1.048 3 K CA 0.319 56.576 56.287 -0.049 0.000 0.940 3 K CB 0.067 32.545 32.500 -0.037 0.000 0.729 3 K HN -0.153 8.017 8.250 -0.050 0.050 0.451 4 I N -4.965 115.563 120.570 -0.071 0.000 9.325 4 I HA -0.493 3.632 4.170 -0.075 0.000 0.143 4 I C 0.712 176.800 176.117 -0.049 0.000 1.861 4 I CA 1.183 62.437 61.300 -0.075 0.000 2.056 4 I CB -1.473 36.458 38.000 -0.116 0.000 3.975 4 I HN -0.459 7.663 8.210 -0.071 0.046 0.177 5 V N -5.657 114.232 119.914 -0.041 0.000 3.154 5 V HA 0.421 4.523 4.120 -0.030 0.000 0.221 5 V C -0.800 175.276 176.094 -0.029 0.000 1.504 5 V CA -0.002 62.278 62.300 -0.034 0.000 1.243 5 V CB 2.896 34.697 31.823 -0.038 0.000 1.115 5 V HN 0.348 8.516 8.190 -0.036 0.000 0.481 6 G N -1.662 107.120 108.800 -0.029 0.000 2.494 6 G HA2 0.456 4.384 3.960 -0.012 0.000 0.308 6 G HA3 0.456 4.542 3.960 -0.074 -0.171 0.308 6 G C -3.488 171.397 174.900 -0.025 0.000 1.263 6 G CA 0.373 45.450 45.100 -0.038 0.000 0.840 6 G HN -0.421 7.853 8.290 -0.026 0.000 0.479 7 V N -1.792 118.010 119.914 -0.187 0.000 3.001 7 V HA 0.652 4.787 4.120 -0.166 -0.114 0.314 7 V C -2.456 173.280 176.094 -0.597 0.000 1.099 7 V CA -2.754 59.348 62.300 -0.331 0.000 0.989 7 V CB 4.782 36.386 31.823 -0.364 0.000 1.040 7 V HN -0.146 7.883 8.190 -0.269 0.000 0.434 8 T N 5.995 120.246 114.554 -0.505 0.000 2.861 8 T HA 0.772 5.078 4.350 -0.428 -0.212 0.287 8 T C -1.774 172.669 174.700 -0.428 0.000 1.003 8 T CA -2.421 59.460 62.100 -0.366 0.000 0.977 8 T CB 1.988 70.857 68.868 0.001 0.000 0.996 8 T HN 0.610 8.568 8.240 -0.470 0.000 0.448 9 Y N 6.421 126.571 120.300 -0.249 0.000 2.442 9 Y HA 0.495 4.974 4.550 -0.118 0.000 0.344 9 Y C -1.366 174.609 175.900 0.126 0.000 0.976 9 Y CA -2.411 55.639 58.100 -0.083 0.000 1.040 9 Y CB 3.608 42.006 38.460 -0.103 0.000 1.228 9 Y HN -0.136 8.157 8.280 0.022 0.000 0.451 10 P HA -0.030 4.709 4.420 0.397 -0.081 0.222 10 P C -1.288 176.188 177.300 0.293 0.000 1.153 10 P CA 0.285 63.588 63.100 0.339 0.000 0.798 10 P CB 0.763 32.651 31.700 0.313 0.000 0.796 11 I N -5.582 115.198 120.570 0.349 0.000 8.455 11 I HA -0.255 4.162 4.170 0.412 0.000 0.126 11 I C -1.688 174.609 176.117 0.299 0.000 1.855 11 I CA -0.612 60.891 61.300 0.338 0.000 2.041 11 I CB -0.628 37.533 38.000 0.269 0.000 3.831 11 I HN -0.206 8.219 8.210 0.426 0.041 0.170 12 P HA -0.069 4.501 4.420 0.250 0.000 0.225 12 P C -0.992 176.449 177.300 0.235 0.000 1.148 12 P CA 1.361 64.628 63.100 0.278 0.000 0.779 12 P CB 0.434 32.320 31.700 0.311 0.000 0.780 13 K N -2.580 117.974 120.400 0.257 0.000 2.263 13 K HA 0.246 4.613 4.320 0.079 0.000 0.249 13 K C 0.289 176.913 176.600 0.039 0.000 1.076 13 K CA -1.527 54.838 56.287 0.131 0.000 0.884 13 K CB 2.052 34.649 32.500 0.163 0.000 1.394 13 K HN -0.751 7.634 8.250 0.332 0.064 0.476 14 R N -0.765 119.612 120.500 -0.204 0.000 2.346 14 R HA -0.063 4.252 4.340 -0.041 0.000 0.199 14 R C 1.118 177.343 176.300 -0.126 0.000 1.015 14 R CA 0.506 56.501 56.100 -0.175 0.000 1.058 14 R CB -0.772 29.388 30.300 -0.234 0.000 0.921 14 R HN 0.579 8.640 8.270 -0.348 0.000 0.475 15 F N -1.360 118.698 119.950 0.181 0.000 2.795 15 F HA 0.184 4.939 4.527 0.131 -0.149 0.303 15 F C 1.329 177.253 175.800 0.207 0.000 1.186 15 F CA -0.324 57.801 58.000 0.209 0.000 1.415 15 F CB -1.573 37.654 39.000 0.379 0.000 1.106 15 F HN -0.262 7.942 8.300 0.030 0.114 0.558 16 M N -1.973 117.776 119.600 0.249 0.000 2.213 16 M HA -0.352 4.088 4.480 -0.066 0.000 0.263 16 M C 1.408 177.698 176.300 -0.017 0.000 1.062 16 M CA 3.262 58.604 55.300 0.070 0.000 1.105 16 M CB -0.441 32.243 32.600 0.139 0.000 1.385 16 M HN -0.632 7.696 8.290 0.206 0.086 0.417 17 D N -1.072 119.426 120.400 0.163 0.000 2.219 17 D HA -0.236 4.735 4.640 0.551 0.000 0.205 17 D C 1.552 177.902 176.300 0.084 0.000 0.970 17 D CA 3.040 57.182 54.000 0.238 0.000 0.851 17 D CB -0.256 40.652 40.800 0.179 0.000 0.943 17 D HN -0.376 8.063 8.370 0.171 0.034 0.488 18 R N -0.997 119.511 120.500 0.014 0.000 2.096 18 R HA -0.296 4.014 4.340 -0.050 0.000 0.240 18 R C 2.331 178.453 176.300 -0.297 0.000 1.139 18 R CA 2.678 58.694 56.100 -0.139 0.000 0.952 18 R CB -0.943 29.210 30.300 -0.246 0.000 0.854 18 R HN -0.703 7.486 8.270 0.108 0.145 0.436 19 F N -3.682 115.965 119.950 -0.505 0.000 2.216 19 F HA -0.271 4.029 4.527 -0.378 0.000 0.300 19 F C 2.245 177.770 175.800 -0.460 0.000 1.085 19 F CA 3.105 60.730 58.000 -0.625 0.000 1.326 19 F CB -0.568 37.701 39.000 -1.218 0.000 1.027 19 F HN -0.732 7.408 8.300 -0.266 0.000 0.497 20 F N -4.065 115.893 119.950 0.013 0.000 2.473 20 F HA -0.051 4.488 4.527 0.019 0.000 0.294 20 F C 1.371 177.173 175.800 0.004 0.000 1.103 20 F CA 1.156 59.160 58.000 0.006 0.000 1.442 20 F CB -0.164 38.832 39.000 -0.007 0.000 1.097 20 F HN -0.961 6.955 8.300 -0.426 0.129 0.547 21 K N 1.479 121.956 120.400 0.128 0.000 2.001 21 K HA -0.185 4.191 4.320 0.093 0.000 0.208 21 K C 1.416 178.038 176.600 0.038 0.000 1.048 21 K CA 2.284 58.615 56.287 0.073 0.000 0.932 21 K CB 0.311 32.836 32.500 0.042 0.000 0.715 21 K HN -0.093 8.062 8.250 0.073 0.139 0.437 22 K N -5.052 115.346 120.400 -0.003 0.000 2.352 22 K HA 0.093 4.413 4.320 0.001 0.000 0.194 22 K C 1.155 177.757 176.600 0.003 0.000 1.038 22 K CA 0.231 56.510 56.287 -0.014 0.000 1.023 22 K CB 1.134 33.600 32.500 -0.055 0.000 0.840 22 K HN -0.432 7.797 8.250 -0.036 0.000 0.519 23 G N 0.132 108.944 108.800 0.020 0.000 2.212 23 G HA2 -0.472 3.594 3.960 0.086 0.000 0.266 23 G HA3 -0.472 3.519 3.960 0.052 0.000 0.266 23 G C -1.792 173.130 174.900 0.037 0.000 0.978 23 G CA 0.353 45.483 45.100 0.050 0.000 0.632 23 G HN -0.183 8.118 8.290 0.017 0.000 0.537 24 K N 0.676 121.072 120.400 -0.006 0.000 2.690 24 K HA 0.531 5.038 4.320 0.022 -0.174 0.264 24 K C -2.643 173.901 176.600 -0.094 0.000 1.040 24 K CA -0.790 55.489 56.287 -0.014 0.000 0.946 24 K CB 1.881 34.381 32.500 0.001 0.000 1.268 24 K HN -0.461 7.668 8.250 -0.032 0.102 0.473 25 D N 4.189 124.503 120.400 -0.143 0.000 2.687 25 D HA 0.629 5.176 4.640 -0.308 -0.092 0.264 25 D C -2.140 173.993 176.300 -0.278 0.000 1.091 25 D CA -2.311 51.481 54.000 -0.347 0.000 1.123 25 D CB 4.541 44.825 40.800 -0.860 0.000 1.407 25 D HN 0.031 8.383 8.370 -0.031 0.000 0.591 26 V N -0.672 119.026 119.914 -0.360 0.000 2.447 26 V HA 0.460 4.635 4.120 -0.239 -0.198 0.292 26 V C -1.777 174.273 176.094 -0.073 0.000 1.021 26 V CA -1.471 60.633 62.300 -0.326 0.000 0.850 26 V CB 2.115 33.481 31.823 -0.762 0.000 1.005 26 V HN 0.214 8.141 8.190 -0.437 0.000 0.426 27 F N 9.828 129.749 119.950 -0.048 0.000 2.404 27 F HA 0.276 5.022 4.527 0.364 0.000 0.358 27 F C -1.944 173.856 175.800 -0.000 0.000 1.120 27 F CA -1.057 56.973 58.000 0.049 0.000 1.144 27 F CB 2.127 40.978 39.000 -0.248 0.000 1.133 27 F HN 0.105 8.497 8.300 0.154 0.000 0.495 28 V N 2.244 122.046 119.914 -0.187 0.000 2.644 28 V HA 0.798 4.976 4.120 -0.259 -0.213 0.295 28 V C -0.658 175.290 176.094 -0.244 0.000 1.053 28 V CA -2.685 59.489 62.300 -0.210 0.000 0.987 28 V CB 1.684 33.426 31.823 -0.136 0.000 1.006 28 V HN 0.169 8.438 8.190 0.132 0.000 0.472 29 K N 4.512 124.856 120.400 -0.093 0.000 2.471 29 K HA 0.614 4.829 4.320 -0.176 0.000 0.252 29 K C -2.207 174.258 176.600 -0.226 0.000 0.938 29 K CA -3.518 52.692 56.287 -0.128 0.000 0.796 29 K CB 3.492 35.956 32.500 -0.060 0.000 1.161 29 K HN 0.642 8.864 8.250 -0.046 0.000 0.425 30 P HA -0.001 3.271 4.420 -1.913 0.000 0.228 30 P C -1.148 175.796 177.300 -0.592 0.000 1.748 30 P CA -0.745 61.612 63.100 -1.239 0.000 0.909 30 P CB -1.753 29.047 31.700 -1.501 0.000 1.882 31 A N -0.202 122.419 122.820 -0.333 0.000 1.616 31 A HA -0.327 3.898 4.320 -0.158 0.000 0.208 31 A C -1.335 176.100 177.584 -0.247 0.000 1.293 31 A CA 1.081 52.988 52.037 -0.216 0.000 0.657 31 A CB -1.387 17.515 19.000 -0.163 0.000 1.154 31 A HN -0.193 7.715 8.150 -0.268 0.081 0.202 32 T N 1.708 116.104 114.554 -0.263 0.000 3.408 32 T HA 0.084 4.220 4.350 -0.357 0.000 0.273 32 T C -0.608 173.704 174.700 -0.646 0.000 0.983 32 T CA 0.016 61.915 62.100 -0.335 0.000 1.087 32 T CB 1.788 70.591 68.868 -0.108 0.000 1.170 32 T HN 0.295 8.405 8.240 -0.216 0.000 0.456 33 V N 0.047 119.739 119.914 -0.369 0.000 2.775 33 V HA 0.017 3.867 4.120 -0.450 0.000 0.299 33 V C -0.789 175.171 176.094 -0.224 0.000 1.062 33 V CA -0.588 61.549 62.300 -0.272 0.000 1.063 33 V CB 0.197 32.061 31.823 0.068 0.000 0.994 33 V HN -0.538 7.548 8.190 -0.173 0.000 0.483 34 W N 3.670 125.123 121.300 0.256 0.000 2.119 34 W HA 0.296 5.028 4.660 0.119 0.000 0.530 34 W C 1.397 177.991 176.519 0.125 0.000 1.988 34 W CA -0.922 56.522 57.345 0.166 0.000 2.234 34 W CB 0.835 30.383 29.460 0.146 0.000 2.045 34 W HN 0.096 8.732 8.180 0.761 0.000 0.754 35 K N -1.334 119.253 120.400 0.311 0.000 2.555 35 K HA -0.171 4.233 4.320 0.140 0.000 0.193 35 K C 0.143 176.786 176.600 0.072 0.000 1.032 35 K CA 1.787 58.165 56.287 0.151 0.000 1.004 35 K CB -0.830 31.736 32.500 0.110 0.000 0.804 35 K HN 0.249 8.726 8.250 0.377 0.000 0.496 36 E N -0.472 119.744 120.200 0.027 0.000 2.150 36 E HA -0.167 4.107 4.350 -0.126 0.000 0.193 36 E C -0.083 176.519 176.600 0.005 0.000 0.985 36 E CA 1.239 57.562 56.400 -0.127 0.000 0.814 36 E CB -0.117 29.219 29.700 -0.606 0.000 0.752 36 E HN 0.033 8.380 8.360 0.103 0.075 0.466 37 L N 0.608 121.909 121.223 0.130 0.000 2.617 37 L HA -0.144 4.280 4.340 0.140 0.000 0.282 37 L C -0.848 176.077 176.870 0.092 0.000 1.174 37 L CA -0.077 54.849 54.840 0.143 0.000 1.016 37 L CB -2.436 39.732 42.059 0.182 0.000 1.337 37 L HN -0.725 7.597 8.230 0.191 0.023 0.460 38 K N 5.548 125.987 120.400 0.064 0.000 2.267 38 K HA 0.481 4.835 4.320 0.055 0.000 0.246 38 K C -2.434 174.197 176.600 0.051 0.000 0.954 38 K CA -3.636 52.681 56.287 0.050 0.000 0.824 38 K CB 0.424 32.941 32.500 0.029 0.000 1.167 38 K HN -0.519 7.764 8.250 0.056 0.000 0.431 39 P HA -0.054 4.397 4.420 0.052 0.000 0.273 39 P C -0.616 176.706 177.300 0.037 0.000 1.319 39 P CA -0.058 63.070 63.100 0.046 0.000 0.885 39 P CB -0.603 31.124 31.700 0.046 0.000 1.015 40 G N 3.288 112.110 108.800 0.037 0.000 2.332 40 G HA2 -0.153 3.825 3.960 0.029 0.000 0.216 40 G HA3 -0.153 3.821 3.960 0.024 0.000 0.216 40 G C -1.262 173.652 174.900 0.023 0.000 1.041 40 G CA -0.248 44.869 45.100 0.028 0.000 0.836 40 G HN 0.160 8.391 8.290 0.044 0.086 0.530 41 M N -1.186 118.431 119.600 0.030 0.000 2.768 41 M HA 0.274 4.802 4.480 0.009 -0.043 0.274 41 M C -1.207 175.105 176.300 0.020 0.000 1.076 41 M CA -0.635 54.677 55.300 0.020 0.000 0.928 41 M CB 4.225 36.839 32.600 0.023 0.000 1.596 41 M HN -0.680 7.634 8.290 0.041 0.000 0.546 42 K N -3.120 117.280 120.400 0.001 0.000 2.295 42 K HA 0.453 4.899 4.320 0.007 -0.122 0.239 42 K C -1.705 174.875 176.600 -0.033 0.000 0.991 42 K CA -1.456 54.823 56.287 -0.013 0.000 0.845 42 K CB 3.256 35.736 32.500 -0.033 0.000 1.197 42 K HN 0.246 8.489 8.250 -0.011 0.000 0.441 43 F N 2.102 121.877 119.950 -0.291 0.000 2.716 43 F HA 0.607 5.144 4.527 -0.361 -0.227 0.354 43 F C -1.480 173.820 175.800 -0.834 0.000 1.168 43 F CA -2.107 55.587 58.000 -0.510 0.000 1.045 43 F CB 2.561 41.211 39.000 -0.583 0.000 1.311 43 F HN 0.244 8.387 8.300 -0.064 0.119 0.477 44 V N 7.487 127.184 119.914 -0.362 0.000 2.455 44 V HA -0.026 3.995 4.120 -0.317 -0.092 0.273 44 V C -0.761 175.229 176.094 -0.172 0.000 1.045 44 V CA -0.362 61.786 62.300 -0.253 0.000 0.976 44 V CB -0.324 31.455 31.823 -0.073 0.000 0.993 44 V HN 0.475 8.455 8.190 -0.349 0.000 0.475 45 F N 8.480 128.565 119.950 0.224 0.000 2.434 45 F HA 0.110 4.870 4.527 0.181 -0.125 0.358 45 F C -0.233 175.780 175.800 0.354 0.000 1.136 45 F CA -1.151 56.970 58.000 0.202 0.000 1.157 45 F CB -0.874 38.152 39.000 0.044 0.000 1.167 45 F HN 0.189 8.274 8.300 -0.178 0.108 0.539 46 Y N 5.728 126.196 120.300 0.279 0.000 2.336 46 Y HA -0.034 4.507 4.550 -0.014 0.000 0.331 46 Y C -0.056 175.869 175.900 0.041 0.000 1.211 46 Y CA 1.017 59.133 58.100 0.027 0.000 1.346 46 Y CB 2.919 41.257 38.460 -0.202 0.000 1.271 46 Y HN -0.026 8.528 8.280 0.458 0.000 0.538 47 Q N 6.808 126.262 119.800 -0.577 0.000 2.385 47 Q HA 0.014 4.289 4.340 -0.107 0.000 0.195 47 Q C -0.544 175.155 176.000 -0.502 0.000 0.977 47 Q CA 0.430 56.022 55.803 -0.353 0.000 0.856 47 Q CB 1.905 30.508 28.738 -0.224 0.000 0.986 47 Q HN 0.338 8.053 8.270 -1.067 -0.086 0.558 48 S N -5.731 109.489 115.700 -0.801 0.000 2.672 48 S HA 0.113 4.379 4.470 -0.340 0.000 0.271 48 S C -1.683 172.583 174.600 -0.556 0.000 1.171 48 S CA -1.816 56.093 58.200 -0.486 0.000 0.817 48 S CB 0.667 63.760 63.200 -0.178 0.000 1.150 48 S HN -0.410 7.295 8.310 -1.009 0.000 0.478 49 H N -0.196 118.802 119.070 -0.120 0.000 2.277 49 H HA 0.347 4.953 4.556 0.084 0.000 0.301 49 H C 0.760 176.066 175.328 -0.037 0.000 1.655 49 H CA 0.984 57.030 56.048 -0.002 0.000 1.483 49 H CB 0.899 30.687 29.762 0.044 0.000 1.741 49 H HN 0.120 8.482 8.280 0.137 0.000 0.712 50 E N -3.234 117.054 120.200 0.147 0.000 3.559 50 E HA -0.440 3.952 4.350 0.070 0.000 0.224 50 E C 0.946 177.569 176.600 0.037 0.000 1.431 50 E CA 1.278 57.719 56.400 0.067 0.000 2.164 50 E CB -0.704 29.020 29.700 0.040 0.000 2.098 50 E HN 0.381 8.877 8.360 0.227 0.000 0.506 51 D N 0.105 120.517 120.400 0.020 0.000 2.317 51 D HA -0.063 4.593 4.640 0.027 0.000 0.211 51 D C 0.473 176.773 176.300 -0.000 0.000 0.966 51 D CA 1.944 55.954 54.000 0.015 0.000 0.876 51 D CB 0.260 41.067 40.800 0.012 0.000 0.927 51 D HN 0.280 8.661 8.370 0.018 0.000 0.519 52 T N -3.440 111.098 114.554 -0.026 0.000 3.281 52 T HA 0.141 4.474 4.350 -0.028 0.000 0.359 52 T C -0.969 173.642 174.700 -0.147 0.000 1.459 52 T CA -0.890 61.178 62.100 -0.054 0.000 1.114 52 T CB -0.690 68.151 68.868 -0.045 0.000 1.162 52 T HN -0.725 7.443 8.240 -0.022 0.059 0.665 53 G N 1.328 110.034 108.800 -0.156 0.000 2.714 53 G HA2 0.332 3.982 3.960 -0.674 0.000 0.292 53 G HA3 0.332 4.000 3.960 -0.487 0.000 0.292 53 G C -2.424 172.411 174.900 -0.108 0.000 1.308 53 G CA -1.519 43.337 45.100 -0.408 0.000 0.964 53 G HN -0.533 7.728 8.290 -0.048 0.000 0.484 54 F N -5.238 114.682 119.950 -0.050 0.000 2.197 54 F HA -0.425 4.451 4.527 0.272 -0.186 0.364 54 F C 0.132 176.105 175.800 0.288 0.000 1.124 54 F CA 0.501 58.645 58.000 0.240 0.000 1.235 54 F CB -1.954 37.250 39.000 0.341 0.000 1.829 54 F HN 0.388 8.262 8.300 -0.807 -0.058 0.763 55 V N 0.427 120.540 119.914 0.332 0.000 2.719 55 V HA -0.120 4.065 4.120 0.108 0.000 0.252 55 V C -0.302 175.812 176.094 0.033 0.000 1.065 55 V CA 1.172 63.569 62.300 0.162 0.000 1.086 55 V CB 0.854 32.754 31.823 0.127 0.000 0.700 55 V HN -0.050 8.330 8.190 0.316 0.000 0.467 56 G N -3.976 104.919 108.800 0.158 0.000 2.427 56 G HA2 0.245 3.718 3.960 -0.955 0.000 0.306 56 G HA3 0.245 4.398 3.960 0.168 -0.092 0.306 56 G C -3.419 171.314 174.900 -0.278 0.000 1.280 56 G CA 0.323 45.275 45.100 -0.247 0.000 0.837 56 G HN -0.645 7.857 8.290 0.394 0.025 0.482 57 E N -2.867 117.222 120.200 -0.186 0.000 2.460 57 E HA 0.693 4.969 4.350 -0.352 -0.137 0.277 57 E C -2.259 174.370 176.600 0.048 0.000 1.010 57 E CA -1.536 54.756 56.400 -0.179 0.000 0.838 57 E CB 4.139 33.714 29.700 -0.209 0.000 1.448 57 E HN 0.012 8.192 8.360 -0.105 0.118 0.462 58 A N -3.241 119.533 122.820 -0.076 0.000 2.524 58 A HA 0.473 5.047 4.320 0.110 -0.188 0.303 58 A C -1.753 175.839 177.584 0.014 0.000 1.195 58 A CA -0.811 51.262 52.037 0.060 0.000 0.651 58 A CB 3.384 22.506 19.000 0.203 0.000 1.323 58 A HN 0.057 7.994 8.150 -0.212 0.086 0.479 59 R N -2.206 118.324 120.500 0.050 0.000 2.451 59 R HA 0.498 4.986 4.340 0.033 -0.128 0.307 59 R C -1.258 175.078 176.300 0.059 0.000 0.965 59 R CA -2.570 53.557 56.100 0.045 0.000 0.865 59 R CB 1.383 31.709 30.300 0.042 0.000 1.174 59 R HN 0.246 8.561 8.270 0.076 0.000 0.455 60 I N 5.577 126.190 120.570 0.072 0.000 2.618 60 I HA -0.071 4.268 4.170 0.097 -0.111 0.284 60 I C -0.276 175.878 176.117 0.062 0.000 1.146 60 I CA 1.939 63.293 61.300 0.089 0.000 1.425 60 I CB 0.305 38.377 38.000 0.119 0.000 1.383 60 I HN 0.220 8.357 8.210 0.064 0.112 0.562 61 K N 5.082 125.516 120.400 0.055 0.000 2.175 61 K HA 0.442 4.789 4.320 0.045 0.000 0.257 61 K C -1.168 175.458 176.600 0.042 0.000 1.026 61 K CA -2.832 53.482 56.287 0.045 0.000 0.866 61 K CB 3.659 36.182 32.500 0.038 0.000 1.474 61 K HN 0.420 8.704 8.250 0.056 0.000 0.442 62 R N 1.028 121.555 120.500 0.045 0.000 2.614 62 R HA -0.251 4.122 4.340 0.055 0.000 0.335 62 R C -0.089 176.242 176.300 0.052 0.000 0.859 62 R CA 1.196 57.329 56.100 0.055 0.000 1.123 62 R CB -0.864 29.478 30.300 0.069 0.000 0.887 62 R HN 0.308 8.605 8.270 0.045 0.000 0.407 63 V N -0.357 119.588 119.914 0.053 0.000 2.432 63 V HA 0.311 4.649 4.120 0.003 -0.215 0.271 63 V C -0.747 175.389 176.094 0.070 0.000 1.046 63 V CA -1.825 60.499 62.300 0.040 0.000 0.945 63 V CB 0.980 32.833 31.823 0.049 0.000 0.992 63 V HN -0.028 8.197 8.190 0.058 0.000 0.471 64 V N 8.587 128.544 119.914 0.071 0.000 2.353 64 V HA 0.047 4.271 4.120 0.174 0.000 0.264 64 V C -1.198 175.029 176.094 0.222 0.000 1.049 64 V CA -0.181 62.225 62.300 0.176 0.000 0.896 64 V CB 0.247 32.260 31.823 0.316 0.000 1.025 64 V HN 0.476 8.563 8.190 -0.001 0.102 0.475 65 L N 9.729 131.083 121.223 0.219 0.000 2.255 65 L HA 0.339 4.991 4.340 0.274 -0.148 0.289 65 L C -0.208 176.823 176.870 0.269 0.000 1.046 65 L CA -0.438 54.546 54.840 0.240 0.000 0.816 65 L CB 0.292 42.443 42.059 0.153 0.000 1.197 65 L HN 0.421 8.756 8.230 0.175 0.000 0.427 66 S N 3.357 119.276 115.700 0.366 0.000 2.533 66 S HA 0.196 4.734 4.470 0.114 0.000 0.271 66 S C -0.648 174.041 174.600 0.149 0.000 1.143 66 S CA -1.319 56.982 58.200 0.168 0.000 0.891 66 S CB 2.107 65.299 63.200 -0.014 0.000 1.105 66 S HN 0.367 8.997 8.310 0.534 0.000 0.468 67 E N 2.781 123.018 120.200 0.061 0.000 2.208 67 E HA -0.215 4.464 4.350 0.267 -0.169 0.193 67 E C -0.690 175.861 176.600 -0.081 0.000 0.988 67 E CA 1.364 57.825 56.400 0.101 0.000 0.828 67 E CB 0.518 30.262 29.700 0.073 0.000 0.763 67 E HN 0.357 8.731 8.360 0.024 0.000 0.478 68 N N -1.837 116.697 118.700 -0.277 0.000 2.419 68 N HA 0.242 4.717 4.740 -0.442 0.000 0.264 68 N C -0.577 174.455 175.510 -0.797 0.000 1.031 68 N CA -2.413 50.362 53.050 -0.457 0.000 0.951 68 N CB 0.008 38.298 38.487 -0.329 0.000 1.101 68 N HN -1.005 7.229 8.380 -0.244 0.000 0.488 69 P HA -0.058 3.886 4.420 -0.795 0.000 0.220 69 P C 0.564 177.578 177.300 -0.476 0.000 1.148 69 P CA 2.161 64.765 63.100 -0.828 0.000 0.803 69 P CB 0.404 31.484 31.700 -1.033 0.000 0.782 70 M N -3.470 115.944 119.600 -0.310 0.000 2.476 70 M HA -0.085 4.585 4.480 0.316 0.000 0.262 70 M C 1.597 177.790 176.300 -0.177 0.000 1.079 70 M CA 2.256 57.524 55.300 -0.054 0.000 1.104 70 M CB -1.312 31.233 32.600 -0.091 0.000 1.409 70 M HN -0.112 7.888 8.290 -0.404 0.048 0.467 71 Q N -0.273 119.273 119.800 -0.423 0.000 2.096 71 Q HA -0.267 4.115 4.340 -0.251 -0.193 0.204 71 Q C 2.397 178.224 176.000 -0.289 0.000 0.982 71 Q CA 3.213 58.776 55.803 -0.400 0.000 0.850 71 Q CB -0.400 28.019 28.738 -0.532 0.000 0.901 71 Q HN -0.530 7.378 8.270 -0.555 0.030 0.422 72 F N -2.677 117.155 119.950 -0.197 0.000 2.325 72 F HA -0.192 4.336 4.527 0.001 0.000 0.299 72 F C 2.150 177.792 175.800 -0.263 0.000 1.090 72 F CA 1.490 59.375 58.000 -0.193 0.000 1.392 72 F CB -0.791 37.989 39.000 -0.366 0.000 1.053 72 F HN -0.567 7.062 8.300 -0.928 0.115 0.521 73 F N -3.308 116.693 119.950 0.086 0.000 2.664 73 F HA -0.147 4.483 4.527 0.048 -0.073 0.296 73 F C 1.218 176.996 175.800 -0.038 0.000 1.125 73 F CA 1.919 59.923 58.000 0.007 0.000 1.444 73 F CB -0.389 38.570 39.000 -0.069 0.000 1.114 73 F HN -0.723 7.354 8.300 -0.139 0.139 0.576 74 E N -1.962 118.265 120.200 0.046 0.000 2.216 74 E HA -0.116 4.235 4.350 0.001 0.000 0.192 74 E C 1.418 177.966 176.600 -0.087 0.000 0.973 74 E CA 2.020 58.406 56.400 -0.024 0.000 0.851 74 E CB -0.044 29.622 29.700 -0.056 0.000 0.804 74 E HN -0.362 7.999 8.360 0.001 0.000 0.477 75 T N 1.227 115.679 114.554 -0.170 0.000 2.735 75 T HA -0.172 4.005 4.350 -0.288 0.000 0.256 75 T C 0.976 175.443 174.700 -0.387 0.000 1.042 75 T CA 3.085 64.962 62.100 -0.372 0.000 1.147 75 T CB 0.513 68.998 68.868 -0.637 0.000 0.865 75 T HN -0.271 7.883 8.240 -0.143 0.000 0.421 76 F N -2.618 117.320 119.950 -0.020 0.000 2.287 76 F HA 0.040 4.547 4.527 -0.032 0.000 0.276 76 F C 1.462 177.249 175.800 -0.021 0.000 1.047 76 F CA 0.840 58.817 58.000 -0.038 0.000 1.194 76 F CB 1.470 40.423 39.000 -0.077 0.000 1.118 76 F HN -0.399 7.720 8.300 -0.122 0.108 0.556 77 G N -0.897 108.037 108.800 0.223 0.000 5.059 77 G HA2 -0.635 3.563 3.960 0.397 0.000 0.336 77 G HA3 -0.635 3.463 3.960 0.151 -0.047 0.336 77 G C 1.626 176.599 174.900 0.121 0.000 1.364 77 G CA 1.927 47.155 45.100 0.214 0.000 1.020 77 G HN -0.153 8.282 8.290 0.243 0.000 0.807 78 D N 4.455 124.892 120.400 0.062 0.000 2.144 78 D HA -0.246 4.383 4.640 -0.018 0.000 0.199 78 D C 1.504 177.786 176.300 -0.031 0.000 0.984 78 D CA 2.428 56.431 54.000 0.005 0.000 0.834 78 D CB 0.070 40.875 40.800 0.008 0.000 0.955 78 D HN -0.184 8.207 8.370 0.069 0.020 0.465 79 R N -3.727 116.777 120.500 0.007 0.000 2.193 79 R HA -0.099 4.180 4.340 -0.102 0.000 0.213 79 R C -0.252 175.922 176.300 -0.210 0.000 1.055 79 R CA -0.279 55.777 56.100 -0.073 0.000 0.995 79 R CB -0.090 30.225 30.300 0.024 0.000 0.893 79 R HN -0.717 7.474 8.270 0.086 0.131 0.459 80 V N -0.528 119.285 119.914 -0.168 0.000 2.686 80 V HA -0.081 4.061 4.120 -0.309 -0.207 0.295 80 V C 1.074 176.991 176.094 -0.295 0.000 1.055 80 V CA 0.074 62.223 62.300 -0.252 0.000 1.050 80 V CB 0.035 31.711 31.823 -0.244 0.000 0.984 80 V HN -0.865 7.147 8.190 -0.051 0.148 0.482 81 F N 1.652 121.346 119.950 -0.427 0.000 2.126 81 F HA -0.265 4.074 4.527 -0.578 -0.159 0.299 81 F C -0.895 174.526 175.800 -0.632 0.000 1.096 81 F CA 1.896 59.602 58.000 -0.491 0.000 1.255 81 F CB 0.262 39.075 39.000 -0.311 0.000 0.997 81 F HN -0.192 8.097 8.300 -0.017 0.001 0.479 82 L N -7.796 112.646 121.223 -1.301 0.000 2.332 82 L HA 0.361 3.621 4.340 -1.800 0.000 0.269 82 L C -1.226 175.283 176.870 -0.602 0.000 1.016 82 L CA -1.471 52.603 54.840 -1.277 0.000 0.809 82 L CB 1.946 43.276 42.059 -1.215 0.000 1.280 82 L HN -0.783 6.481 8.230 -1.610 0.000 0.447 83 T N -1.775 112.454 114.554 -0.543 0.000 2.884 83 T HA 0.234 4.431 4.350 -0.255 0.000 0.277 83 T C 1.159 175.374 174.700 -0.808 0.000 0.976 83 T CA -1.891 59.950 62.100 -0.432 0.000 0.956 83 T CB 2.442 71.143 68.868 -0.278 0.000 1.113 83 T HN -0.346 7.523 8.240 -0.617 0.000 0.554 84 K N 3.084 122.906 120.400 -0.963 0.000 2.211 84 K HA -0.255 3.027 4.320 -1.730 0.000 0.203 84 K C 1.351 177.641 176.600 -0.516 0.000 1.050 84 K CA 3.456 59.112 56.287 -1.052 0.000 0.945 84 K CB -0.039 32.057 32.500 -0.674 0.000 0.732 84 K HN 0.458 8.317 8.250 -0.651 0.000 0.451 85 D N -0.292 119.905 120.400 -0.339 0.000 2.117 85 D HA -0.265 4.285 4.640 -0.151 0.000 0.197 85 D C 2.034 178.253 176.300 -0.135 0.000 0.987 85 D CA 4.669 58.560 54.000 -0.181 0.000 0.829 85 D CB -0.783 39.947 40.800 -0.117 0.000 0.961 85 D HN -0.332 7.813 8.370 -0.341 0.020 0.460 86 E N -1.480 118.613 120.200 -0.179 0.000 2.150 86 E HA -0.231 4.315 4.350 0.023 -0.182 0.193 86 E C 2.418 178.979 176.600 -0.066 0.000 0.985 86 E CA 2.451 58.796 56.400 -0.092 0.000 0.814 86 E CB -0.534 29.061 29.700 -0.174 0.000 0.752 86 E HN 0.143 8.266 8.360 -0.260 0.081 0.466 87 L N 0.037 121.133 121.223 -0.211 0.000 1.994 87 L HA -0.298 4.085 4.340 0.073 0.000 0.208 87 L C 1.191 178.091 176.870 0.050 0.000 1.071 87 L CA 3.476 58.269 54.840 -0.078 0.000 0.745 87 L CB -0.162 41.712 42.059 -0.308 0.000 0.892 87 L HN -0.264 7.612 8.230 -0.402 0.112 0.431 88 K N -2.426 117.942 120.400 -0.054 0.000 2.097 88 K HA -0.313 4.004 4.320 -0.006 0.000 0.205 88 K C 2.187 178.809 176.600 0.038 0.000 1.050 88 K CA 2.807 59.082 56.287 -0.020 0.000 0.938 88 K CB -1.052 31.407 32.500 -0.068 0.000 0.718 88 K HN -0.127 8.035 8.250 -0.148 0.000 0.442 89 E N -0.602 119.636 120.200 0.062 0.000 2.152 89 E HA -0.355 4.041 4.350 0.075 0.000 0.192 89 E C 2.106 178.811 176.600 0.174 0.000 0.983 89 E CA 2.263 58.726 56.400 0.105 0.000 0.818 89 E CB -0.623 29.145 29.700 0.113 0.000 0.758 89 E HN -0.509 7.871 8.360 0.034 0.000 0.467 90 Y N 2.210 122.561 120.300 0.084 0.000 2.163 90 Y HA -0.375 4.265 4.550 0.150 0.000 0.288 90 Y C 1.660 177.641 175.900 0.135 0.000 1.136 90 Y CA 3.166 61.344 58.100 0.129 0.000 1.147 90 Y CB 0.182 38.727 38.460 0.141 0.000 0.987 90 Y HN -0.695 7.663 8.280 0.279 0.089 0.509 91 M N -2.107 117.557 119.600 0.105 0.000 2.132 91 M HA -0.493 3.949 4.480 -0.064 0.000 0.263 91 M C 2.291 178.574 176.300 -0.027 0.000 1.065 91 M CA 3.969 59.285 55.300 0.026 0.000 1.122 91 M CB -0.028 32.649 32.600 0.129 0.000 1.365 91 M HN -0.005 8.427 8.290 0.237 0.000 0.411 92 K N -1.322 119.073 120.400 -0.008 0.000 2.057 92 K HA -0.292 3.985 4.320 -0.073 0.000 0.207 92 K C 2.515 179.058 176.600 -0.094 0.000 1.049 92 K CA 2.382 58.637 56.287 -0.054 0.000 0.931 92 K CB -0.825 31.651 32.500 -0.040 0.000 0.714 92 K HN -0.462 7.806 8.250 0.030 0.000 0.440 93 S N -0.785 114.915 115.700 -0.001 0.000 2.382 93 S HA -0.354 4.198 4.470 0.138 0.000 0.228 93 S C 2.087 176.729 174.600 0.071 0.000 1.027 93 S CA 3.543 61.823 58.200 0.134 0.000 0.991 93 S CB -0.344 63.011 63.200 0.259 0.000 0.823 93 S HN -0.123 8.120 8.310 0.034 0.087 0.469 94 Q N -0.915 118.847 119.800 -0.063 0.000 2.172 94 Q HA -0.224 4.106 4.340 -0.017 0.000 0.200 94 Q C 2.615 178.585 176.000 -0.049 0.000 0.964 94 Q CA 2.515 58.274 55.803 -0.072 0.000 0.855 94 Q CB -0.238 28.396 28.738 -0.173 0.000 0.918 94 Q HN -0.403 7.779 8.270 -0.125 0.014 0.444 95 E N -2.279 117.871 120.200 -0.083 0.000 2.318 95 E HA -0.044 4.397 4.350 -0.056 -0.125 0.193 95 E C 1.635 178.148 176.600 -0.145 0.000 0.998 95 E CA 2.085 58.433 56.400 -0.087 0.000 0.859 95 E CB -0.420 29.238 29.700 -0.071 0.000 0.812 95 E HN -0.562 7.644 8.360 -0.095 0.097 0.492 96 R N -1.816 118.521 120.500 -0.272 0.000 2.225 96 R HA 0.125 4.264 4.340 -0.334 0.000 0.194 96 R C 0.858 176.860 176.300 -0.496 0.000 0.957 96 R CA 1.492 57.300 56.100 -0.486 0.000 1.042 96 R CB 0.454 30.295 30.300 -0.765 0.000 1.004 96 R HN -0.169 7.939 8.270 -0.270 0.000 0.509 97 W N -1.897 119.400 121.300 -0.005 0.000 2.735 97 W HA 0.069 4.731 4.660 0.004 0.000 0.264 97 W C 1.063 177.581 176.519 -0.002 0.000 1.233 97 W CA -0.330 57.015 57.345 0.000 0.000 1.408 97 W CB 1.189 30.652 29.460 0.005 0.000 1.038 97 W HN -0.476 7.595 8.180 -0.182 0.000 0.603 98 G N -1.225 107.675 108.800 0.167 0.000 3.541 98 G HA2 0.076 4.103 3.960 0.111 0.000 0.253 98 G HA3 0.076 4.165 3.960 0.067 -0.088 0.253 98 G C -1.081 173.850 174.900 0.051 0.000 1.017 98 G CA -0.486 44.671 45.100 0.095 0.000 1.832 98 G HN -0.353 7.926 8.290 0.123 0.085 0.649 99 R N -1.113 119.423 120.500 0.059 0.000 1.804 99 R HA -0.570 3.794 4.340 0.040 0.000 0.082 99 R C -0.882 175.417 176.300 -0.002 0.000 0.945 99 R CA 3.051 59.169 56.100 0.031 0.000 1.841 99 R CB -1.349 28.968 30.300 0.029 0.000 0.352 99 R HN -0.157 8.091 8.270 0.097 0.080 0.703 100 R N -0.561 119.935 120.500 -0.007 0.000 3.021 100 R HA 0.097 4.720 4.340 -0.044 -0.309 0.206 100 R C -1.349 174.943 176.300 -0.014 0.000 1.593 100 R CA -0.249 55.837 56.100 -0.024 0.000 1.243 100 R CB 1.280 31.567 30.300 -0.023 0.000 1.573 100 R HN -0.157 8.103 8.270 0.004 0.013 0.640 101 R N 4.887 125.378 120.500 -0.016 0.000 2.853 101 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 101 R C -0.972 175.325 176.300 -0.006 0.000 1.538 101 R CA -0.108 55.987 56.100 -0.008 0.000 1.166 101 R CB -1.532 28.759 30.300 -0.015 0.000 1.201 101 R HN -0.056 8.201 8.270 -0.022 0.000 0.606 102 E N 4.086 124.286 120.200 0.001 0.000 2.285 102 E HA 0.270 4.625 4.350 0.009 0.000 0.254 102 E C -1.426 175.186 176.600 0.021 0.000 1.011 102 E CA -0.978 55.426 56.400 0.007 0.000 0.873 102 E CB 1.985 31.684 29.700 -0.002 0.000 1.229 102 E HN -0.271 8.059 8.360 0.001 0.030 0.422 103 S N -1.419 114.297 115.700 0.027 0.000 2.556 103 S HA 0.079 4.565 4.470 0.027 0.000 0.280 103 S C -0.941 173.677 174.600 0.029 0.000 1.141 103 S CA -0.459 57.761 58.200 0.033 0.000 0.883 103 S CB 1.178 64.410 63.200 0.052 0.000 1.103 103 S HN 0.058 8.381 8.310 0.023 0.000 0.453 104 K N 3.287 123.703 120.400 0.026 0.000 2.217 104 K HA -0.039 4.290 4.320 0.016 0.000 0.202 104 K C -0.187 176.429 176.600 0.026 0.000 1.051 104 K CA 1.454 57.753 56.287 0.021 0.000 0.952 104 K CB -0.010 32.501 32.500 0.018 0.000 0.736 104 K HN 0.275 8.541 8.250 0.026 0.000 0.453 105 K N -1.481 118.941 120.400 0.037 0.000 2.395 105 K HA 0.209 4.550 4.320 0.035 0.000 0.245 105 K C -2.002 174.639 176.600 0.069 0.000 1.017 105 K CA -1.107 55.207 56.287 0.044 0.000 0.852 105 K CB 2.361 34.887 32.500 0.043 0.000 1.311 105 K HN -0.585 7.649 8.250 0.041 0.040 0.452 106 K N 0.434 120.881 120.400 0.079 0.000 2.090 106 K HA 0.399 4.819 4.320 0.167 0.000 0.249 106 K C -0.966 175.734 176.600 0.166 0.000 0.995 106 K CA -0.574 55.793 56.287 0.134 0.000 0.914 106 K CB 1.124 33.679 32.500 0.092 0.000 1.057 106 K HN -0.037 8.249 8.250 0.059 0.000 0.462 107 K N 0.194 120.759 120.400 0.275 0.000 2.211 107 K HA 0.109 4.519 4.320 0.149 0.000 0.237 107 K C -1.615 175.183 176.600 0.330 0.000 1.002 107 K CA -1.651 54.771 56.287 0.224 0.000 0.885 107 K CB 2.152 34.724 32.500 0.121 0.000 1.136 107 K HN 0.155 8.655 8.250 0.417 0.000 0.448 108 L N 2.939 124.290 121.223 0.213 0.000 2.407 108 L HA 0.042 4.552 4.340 0.283 0.000 0.282 108 L C -0.712 176.329 176.870 0.285 0.000 1.110 108 L CA 0.308 55.294 54.840 0.243 0.000 0.863 108 L CB -0.517 41.630 42.059 0.146 0.000 1.207 108 L HN 0.162 8.472 8.230 0.134 0.000 0.454 109 W N 7.119 128.519 121.300 0.166 0.000 2.283 109 W HA 0.209 5.088 4.660 0.163 -0.122 0.341 109 W C -0.790 175.903 176.519 0.291 0.000 1.206 109 W CA -1.156 56.339 57.345 0.249 0.000 1.294 109 W CB 1.682 31.377 29.460 0.392 0.000 1.154 109 W HN 0.045 8.644 8.180 0.697 0.000 0.613 110 M N -4.626 115.153 119.600 0.298 0.000 2.326 110 M HA 0.829 5.548 4.480 0.099 -0.179 0.292 110 M C -2.088 174.031 176.300 -0.302 0.000 1.081 110 M CA -1.182 54.139 55.300 0.034 0.000 0.919 110 M CB 4.013 36.643 32.600 0.050 0.000 1.634 110 M HN 0.631 9.078 8.290 0.261 0.000 0.451 111 A N 3.393 125.874 122.820 -0.566 0.000 2.316 111 A HA 0.570 4.532 4.320 -0.596 0.000 0.324 111 A C -1.644 175.762 177.584 -0.296 0.000 1.375 111 A CA -1.539 50.097 52.037 -0.667 0.000 0.882 111 A CB 1.012 19.338 19.000 -1.123 0.000 1.152 111 A HN 0.772 8.575 8.150 -0.398 0.108 0.512 112 I N 5.604 126.084 120.570 -0.150 0.000 2.416 112 I HA -0.039 4.120 4.170 -0.017 0.000 0.288 112 I C -1.037 175.027 176.117 -0.088 0.000 1.051 112 I CA -0.010 61.271 61.300 -0.031 0.000 1.375 112 I CB 0.802 38.873 38.000 0.119 0.000 1.407 112 I HN 0.444 8.583 8.210 -0.118 0.000 0.516 113 E N 8.390 128.546 120.200 -0.073 0.000 2.129 113 E HA -0.001 4.232 4.350 -0.196 0.000 0.283 113 E C -1.415 175.179 176.600 -0.010 0.000 1.080 113 E CA -0.374 55.971 56.400 -0.090 0.000 0.867 113 E CB 0.746 30.421 29.700 -0.043 0.000 1.056 113 E HN -0.123 8.219 8.360 -0.030 0.000 0.404 114 L N 7.587 128.814 121.223 0.007 0.000 2.255 114 L HA 0.413 4.984 4.340 0.072 -0.188 0.289 114 L C -0.986 175.928 176.870 0.073 0.000 1.046 114 L CA -1.414 53.476 54.840 0.084 0.000 0.816 114 L CB -0.601 41.598 42.059 0.233 0.000 1.197 114 L HN 0.417 8.625 8.230 -0.037 0.000 0.427 115 E N 2.317 122.557 120.200 0.067 0.000 2.339 115 E HA 0.396 4.779 4.350 0.055 0.000 0.262 115 E C -0.938 175.707 176.600 0.075 0.000 0.934 115 E CA -2.349 54.087 56.400 0.059 0.000 0.802 115 E CB 3.296 33.021 29.700 0.043 0.000 1.275 115 E HN 0.366 8.764 8.360 0.064 0.000 0.427 116 D N -1.563 118.879 120.400 0.069 0.000 2.697 116 D HA -0.338 4.343 4.640 0.069 0.000 0.238 116 D C -1.131 175.229 176.300 0.100 0.000 1.152 116 D CA 0.952 54.996 54.000 0.073 0.000 0.666 116 D CB -0.651 40.183 40.800 0.057 0.000 1.037 116 D HN 0.316 8.722 8.370 0.060 0.000 0.423 117 V N -0.467 119.526 119.914 0.132 0.000 2.397 117 V HA -0.199 4.162 4.120 0.220 -0.109 0.262 117 V C 0.131 176.356 176.094 0.218 0.000 1.047 117 V CA 1.029 63.451 62.300 0.203 0.000 1.003 117 V CB -0.334 31.607 31.823 0.197 0.000 1.037 117 V HN -0.687 7.572 8.190 0.115 0.000 0.480 118 K N 8.168 128.672 120.400 0.174 0.000 2.107 118 K HA 0.020 4.398 4.320 0.097 0.000 0.251 118 K C -0.895 175.754 176.600 0.081 0.000 1.012 118 K CA -0.968 55.377 56.287 0.097 0.000 0.920 118 K CB 1.987 34.503 32.500 0.026 0.000 1.033 118 K HN 0.064 8.321 8.250 0.152 0.083 0.478 119 K N 1.062 121.439 120.400 -0.038 0.000 2.397 119 K HA 0.207 4.333 4.320 -0.324 0.000 0.253 119 K C -0.591 175.963 176.600 -0.077 0.000 0.932 119 K CA -1.424 54.754 56.287 -0.183 0.000 0.795 119 K CB 2.350 34.736 32.500 -0.191 0.000 1.159 119 K HN 0.233 8.483 8.250 0.000 0.000 0.424 120 Y N 5.321 125.594 120.300 -0.045 0.000 2.595 120 Y HA 0.039 4.584 4.550 -0.008 0.000 0.347 120 Y C -0.155 175.712 175.900 -0.056 0.000 1.025 120 Y CA -2.542 55.547 58.100 -0.019 0.000 1.295 120 Y CB -1.019 37.464 38.460 0.037 0.000 1.147 120 Y HN 0.079 8.115 8.280 -0.237 0.102 0.515 121 D N 2.768 123.224 120.400 0.093 0.000 2.317 121 D HA -0.099 4.539 4.640 -0.004 0.000 0.211 121 D C -0.053 176.269 176.300 0.037 0.000 0.966 121 D CA 1.654 55.671 54.000 0.029 0.000 0.876 121 D CB 0.495 41.302 40.800 0.012 0.000 0.927 121 D HN 0.299 8.735 8.370 0.110 0.000 0.519 122 K N 0.517 120.951 120.400 0.056 0.000 2.249 122 K HA 0.354 4.683 4.320 0.014 0.000 0.280 122 K C -2.157 174.464 176.600 0.034 0.000 1.033 122 K CA -2.399 53.903 56.287 0.025 0.000 0.946 122 K CB 0.147 32.644 32.500 -0.006 0.000 1.005 122 K HN -0.514 7.758 8.250 0.087 0.030 0.469 123 P HA 0.090 4.537 4.420 0.045 0.000 0.277 123 P C -1.728 175.587 177.300 0.025 0.000 1.354 123 P CA -0.555 62.560 63.100 0.026 0.000 0.891 123 P CB -0.076 31.630 31.700 0.010 0.000 1.058 124 I N 4.614 125.215 120.570 0.052 0.000 2.416 124 I HA -0.180 3.990 4.170 -0.000 0.000 0.288 124 I C -0.508 175.705 176.117 0.160 0.000 1.051 124 I CA -0.156 61.182 61.300 0.064 0.000 1.375 124 I CB 0.787 38.778 38.000 -0.015 0.000 1.407 124 I HN -0.329 7.936 8.210 0.091 0.000 0.516 125 K N 9.094 129.560 120.400 0.110 0.000 2.349 125 K HA 0.223 4.694 4.320 0.085 -0.099 0.289 125 K C -2.221 174.497 176.600 0.197 0.000 1.064 125 K CA -2.635 53.718 56.287 0.110 0.000 0.947 125 K CB -1.023 31.514 32.500 0.061 0.000 1.007 125 K HN 0.404 8.692 8.250 0.063 0.000 0.478 126 P HA -0.067 4.756 4.420 0.671 0.000 0.263 126 P C -0.729 176.678 177.300 0.178 0.000 1.195 126 P CA -0.080 63.189 63.100 0.281 0.000 0.762 126 P CB 0.952 32.709 31.700 0.096 0.000 0.799 127 K N 0.711 121.225 120.400 0.190 0.000 2.288 127 K HA -0.131 4.231 4.320 0.071 0.000 0.201 127 K C 0.453 177.085 176.600 0.054 0.000 1.048 127 K CA 0.995 57.335 56.287 0.089 0.000 0.956 127 K CB 0.090 32.625 32.500 0.059 0.000 0.746 127 K HN 0.259 8.692 8.250 0.304 0.000 0.461 128 R N -3.890 116.637 120.500 0.045 0.000 2.733 128 R HA 0.026 4.374 4.340 0.014 0.000 0.272 128 R C -2.115 174.144 176.300 -0.069 0.000 1.029 128 R CA -1.100 54.998 56.100 -0.003 0.000 0.888 128 R CB 1.194 31.483 30.300 -0.019 0.000 1.251 128 R HN -0.695 7.583 8.270 0.078 0.039 0.464 129 L N -2.384 118.804 121.223 -0.057 0.000 2.416 129 L HA 0.189 4.446 4.340 -0.138 0.000 0.272 129 L C -1.229 175.468 176.870 -0.288 0.000 1.161 129 L CA 0.349 55.133 54.840 -0.093 0.000 0.845 129 L CB 0.519 42.646 42.059 0.113 0.000 1.119 129 L HN 0.005 8.226 8.230 -0.016 0.000 0.464 130 V N 2.607 122.137 119.914 -0.639 0.000 2.275 130 V HA 0.295 4.138 4.120 -0.460 0.000 0.272 130 V C -1.745 174.113 176.094 -0.393 0.000 1.028 130 V CA -3.515 58.372 62.300 -0.689 0.000 0.810 130 V CB 0.051 31.140 31.823 -1.224 0.000 1.043 130 V HN 0.057 7.716 8.190 -0.884 0.000 0.453 131 P HA 0.104 4.545 4.420 0.036 0.000 0.286 131 P C 0.530 177.799 177.300 -0.051 0.000 1.293 131 P CA -1.179 61.890 63.100 -0.052 0.000 0.770 131 P CB 0.801 32.482 31.700 -0.032 0.000 1.206 132 V N -0.227 119.716 119.914 0.049 0.000 2.469 132 V HA -0.376 3.853 4.120 0.182 0.000 0.251 132 V C 1.719 177.883 176.094 0.117 0.000 1.064 132 V CA 2.943 65.322 62.300 0.132 0.000 1.066 132 V CB -0.339 31.586 31.823 0.170 0.000 0.667 132 V HN 0.086 8.316 8.190 0.067 0.000 0.461 133 G N -5.473 103.329 108.800 0.004 0.000 2.443 133 G HA2 -0.136 3.865 3.960 0.068 0.000 0.219 133 G HA3 -0.136 3.792 3.960 -0.054 0.000 0.219 133 G C -0.733 173.919 174.900 -0.413 0.000 1.131 133 G CA 0.094 45.158 45.100 -0.060 0.000 0.775 133 G HN 0.014 8.289 8.290 0.002 0.016 0.547 134 G N -1.250 107.196 108.800 -0.591 0.000 2.758 134 G HA2 -0.372 3.202 3.960 -0.786 0.000 0.686 134 G HA3 -0.372 2.473 3.960 -1.921 -0.038 0.686 134 G C -1.351 173.157 174.900 -0.652 0.000 1.389 134 G CA -0.588 43.919 45.100 -0.988 0.000 0.845 134 G HN -0.617 7.307 8.290 -0.356 0.153 0.572 135 Q N -0.816 118.640 119.800 -0.573 0.000 2.345 135 Q HA 0.366 4.519 4.340 -0.312 0.000 0.268 135 Q C -0.669 175.128 176.000 -0.338 0.000 1.054 135 Q CA -2.215 53.370 55.803 -0.362 0.000 0.835 135 Q CB 3.811 32.408 28.738 -0.235 0.000 1.339 135 Q HN -0.047 7.850 8.270 -0.621 0.000 0.447 136 Y N 2.122 122.349 120.300 -0.122 0.000 2.486 136 Y HA 0.016 4.488 4.550 -0.129 0.000 0.348 136 Y C -0.150 175.688 175.900 -0.102 0.000 1.000 136 Y CA -0.278 57.762 58.100 -0.101 0.000 1.253 136 Y CB -0.562 37.872 38.460 -0.044 0.000 1.140 136 Y HN 0.339 8.578 8.280 -0.069 0.000 0.526 137 L N 5.955 127.202 121.223 0.039 0.000 2.369 137 L HA 0.119 4.443 4.340 -0.026 0.000 0.279 137 L C -1.647 175.218 176.870 -0.009 0.000 1.108 137 L CA 0.141 54.969 54.840 -0.020 0.000 0.852 137 L CB 0.591 42.600 42.059 -0.083 0.000 1.169 137 L HN 0.438 8.674 8.230 0.011 0.000 0.452 138 R N 3.613 124.101 120.500 -0.020 0.000 2.621 138 R HA 0.418 4.709 4.340 -0.039 0.025 0.292 138 R C -1.797 174.479 176.300 -0.040 0.000 0.969 138 R CA -2.630 53.449 56.100 -0.034 0.000 0.887 138 R CB 1.614 31.890 30.300 -0.041 0.000 1.180 138 R HN 0.056 8.313 8.270 -0.022 0.000 0.450 139 E N 0.000 120.175 120.200 -0.041 0.000 2.725 139 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 139 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 139 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 139 E HN 0.000 8.231 8.360 -0.042 0.104 0.440