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 1f7w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKPKRKEAV IIMNVAAHHG SELNGELLLN SIQQAGFIFG DMNIYHRHLS DATA SEQUENCE PDGSGPALFS LANMVKPGTF DPEMKDFTTP GVTIFMQVPS YGDELQNFKL DATA SEQUENCE MLQSAQHIAD EVGGVVLDDQ RRMMTPQKLR EYQDIIREVK DANA 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 4.466 4.480 -0.024 0.000 0.227 1 M C 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 D N -0.408 119.961 120.400 -0.051 0.000 2.352 2 D HA -0.044 4.541 4.640 -0.091 0.000 0.232 2 D C -0.478 175.789 176.300 -0.055 0.000 1.055 2 D CA 0.720 54.679 54.000 -0.068 0.000 0.891 2 D CB 0.138 40.898 40.800 -0.066 0.000 0.897 2 D HN 0.072 8.416 8.370 -0.043 0.000 0.529 3 K N -0.748 119.628 120.400 -0.041 0.000 2.562 3 K HA 0.350 4.649 4.320 -0.035 0.000 0.206 3 K C -2.228 174.356 176.600 -0.026 0.000 1.033 3 K CA -2.807 53.461 56.287 -0.032 0.000 1.029 3 K CB -0.349 32.136 32.500 -0.025 0.000 1.393 3 K HN -0.438 7.663 8.250 -0.037 0.127 0.539 4 P HA -0.038 4.373 4.420 -0.015 0.000 0.238 4 P C -1.062 176.231 177.300 -0.012 0.000 1.679 4 P CA -0.286 62.803 63.100 -0.018 0.000 1.080 4 P CB -1.200 30.489 31.700 -0.018 0.000 1.961 5 K N -1.382 119.012 120.400 -0.011 0.000 2.643 5 K HA -0.205 4.258 4.320 -0.009 -0.147 0.193 5 K C -0.471 176.127 176.600 -0.003 0.000 1.027 5 K CA 0.253 56.536 56.287 -0.007 0.000 1.033 5 K CB -0.560 31.936 32.500 -0.007 0.000 0.827 5 K HN 0.055 8.251 8.250 -0.012 0.047 0.500 6 R N -1.623 118.877 120.500 -0.000 0.000 2.410 6 R HA 0.023 4.366 4.340 0.005 0.000 0.288 6 R C 0.160 176.464 176.300 0.007 0.000 1.051 6 R CA -0.276 55.827 56.100 0.005 0.000 1.021 6 R CB 0.740 31.046 30.300 0.010 0.000 1.032 6 R HN -0.527 7.585 8.270 -0.002 0.157 0.481 7 K N 0.307 120.712 120.400 0.009 0.000 2.487 7 K HA -0.059 4.265 4.320 0.007 0.000 0.192 7 K C 0.009 176.619 176.600 0.016 0.000 1.027 7 K CA 0.920 57.213 56.287 0.010 0.000 1.054 7 K CB 0.582 33.087 32.500 0.008 0.000 0.824 7 K HN 0.387 8.643 8.250 0.009 0.000 0.510 8 E N -2.548 117.664 120.200 0.020 0.000 2.352 8 E HA 0.183 4.552 4.350 0.033 0.000 0.280 8 E C -2.492 174.130 176.600 0.037 0.000 0.930 8 E CA -0.745 55.673 56.400 0.030 0.000 0.765 8 E CB 2.125 31.843 29.700 0.030 0.000 1.219 8 E HN -0.703 7.581 8.360 0.018 0.087 0.434 9 A N 2.844 125.695 122.820 0.051 0.000 2.506 9 A HA 0.386 4.738 4.320 0.054 0.000 0.305 9 A C -3.007 174.633 177.584 0.093 0.000 1.166 9 A CA 0.051 52.125 52.037 0.062 0.000 0.638 9 A CB 2.341 21.374 19.000 0.055 0.000 1.336 9 A HN 0.341 8.525 8.150 0.056 0.000 0.493 10 V N -1.885 118.097 119.914 0.114 0.000 2.686 10 V HA 0.392 4.732 4.120 0.183 -0.110 0.306 10 V C -1.222 174.996 176.094 0.207 0.000 1.065 10 V CA -1.456 60.945 62.300 0.169 0.000 0.894 10 V CB 3.505 35.425 31.823 0.162 0.000 1.004 10 V HN 0.063 8.313 8.190 0.099 0.000 0.424 11 I N 6.402 127.122 120.570 0.251 0.000 2.395 11 I HA 0.062 4.439 4.170 0.344 0.000 0.289 11 I C -1.137 175.159 176.117 0.298 0.000 1.023 11 I CA -2.140 59.336 61.300 0.294 0.000 1.350 11 I CB -0.404 37.759 38.000 0.272 0.000 1.409 11 I HN 0.034 8.393 8.210 0.249 0.000 0.507 12 I N 6.370 127.115 120.570 0.292 0.000 2.740 12 I HA 0.446 4.912 4.170 0.310 -0.110 0.303 12 I C -1.363 174.804 176.117 0.085 0.000 1.044 12 I CA -1.066 60.377 61.300 0.237 0.000 1.064 12 I CB 3.776 41.902 38.000 0.209 0.000 1.249 12 I HN 0.083 8.536 8.210 0.405 0.000 0.433 13 M N 0.394 120.035 119.600 0.067 0.000 2.569 13 M HA 0.276 4.713 4.480 -0.073 0.000 0.279 13 M C -2.307 174.016 176.300 0.037 0.000 1.253 13 M CA -0.771 54.505 55.300 -0.040 0.000 0.867 13 M CB 5.493 38.003 32.600 -0.151 0.000 1.727 13 M HN 0.779 9.088 8.290 0.160 0.078 0.467 14 N N 1.165 119.879 118.700 0.022 0.000 2.430 14 N HA 0.569 5.490 4.740 0.050 -0.151 0.290 14 N C -1.697 173.824 175.510 0.019 0.000 1.063 14 N CA -0.330 52.742 53.050 0.038 0.000 0.883 14 N CB 3.602 42.119 38.487 0.051 0.000 1.465 14 N HN 0.308 8.690 8.380 0.002 0.000 0.493 15 V N 4.366 124.286 119.914 0.011 0.000 2.333 15 V HA 0.346 4.616 4.120 0.005 -0.147 0.274 15 V C -2.001 174.097 176.094 0.007 0.000 1.028 15 V CA -0.409 61.892 62.300 0.001 0.000 0.851 15 V CB 0.624 32.436 31.823 -0.018 0.000 1.000 15 V HN 0.160 8.361 8.190 0.018 0.000 0.456 16 A N 6.685 129.516 122.820 0.018 0.000 2.556 16 A HA 0.558 4.876 4.320 -0.003 0.000 0.294 16 A C -1.859 175.750 177.584 0.042 0.000 1.091 16 A CA -1.863 50.180 52.037 0.011 0.000 0.704 16 A CB 4.126 23.121 19.000 -0.009 0.000 1.300 16 A HN 0.705 8.873 8.150 0.030 0.000 0.406 17 A N 1.333 124.171 122.820 0.030 0.000 2.267 17 A HA 0.167 4.600 4.320 0.085 -0.063 0.276 17 A C -0.833 176.874 177.584 0.204 0.000 1.336 17 A CA -0.492 51.588 52.037 0.072 0.000 0.815 17 A CB 0.771 19.765 19.000 -0.011 0.000 1.256 17 A HN -0.227 7.921 8.150 -0.003 0.000 0.512 18 H N -2.369 116.720 119.070 0.032 0.000 2.822 18 H HA -0.147 4.484 4.556 0.126 0.000 0.373 18 H C 0.434 175.822 175.328 0.099 0.000 1.223 18 H CA -0.093 56.006 56.048 0.086 0.000 1.436 18 H CB 0.507 30.306 29.762 0.062 0.000 1.439 18 H HN 0.256 8.608 8.280 0.121 0.000 0.618 19 H N 0.140 119.270 119.070 0.100 0.000 2.790 19 H HA -0.112 4.470 4.556 0.044 0.000 0.358 19 H C 1.087 176.448 175.328 0.055 0.000 1.103 19 H CA 1.842 57.920 56.048 0.051 0.000 1.426 19 H CB 0.440 30.213 29.762 0.018 0.000 1.424 19 H HN 0.123 8.633 8.280 0.383 0.000 0.599 20 G N 3.239 112.082 108.800 0.073 0.000 2.159 20 G HA2 -0.318 3.660 3.960 0.030 0.000 0.256 20 G HA3 -0.318 3.688 3.960 0.076 0.000 0.256 20 G C -0.873 174.043 174.900 0.027 0.000 0.977 20 G CA 0.058 45.189 45.100 0.052 0.000 0.652 20 G HN 0.396 8.674 8.290 -0.020 0.000 0.531 21 S N 0.548 116.256 115.700 0.013 0.000 2.526 21 S HA 0.218 4.681 4.470 -0.012 0.000 0.293 21 S C -1.557 173.021 174.600 -0.037 0.000 1.092 21 S CA -0.371 57.825 58.200 -0.007 0.000 0.980 21 S CB 2.393 65.597 63.200 0.006 0.000 1.048 21 S HN -0.530 7.725 8.310 0.007 0.059 0.483 22 E N 2.956 123.124 120.200 -0.054 0.000 2.288 22 E HA 0.281 4.670 4.350 -0.074 -0.084 0.268 22 E C -1.118 175.421 176.600 -0.101 0.000 0.885 22 E CA -1.089 55.265 56.400 -0.078 0.000 0.767 22 E CB 3.192 32.842 29.700 -0.084 0.000 1.220 22 E HN 0.105 8.435 8.360 -0.051 0.000 0.427 23 L N 1.295 122.446 121.223 -0.120 0.000 2.350 23 L HA 0.188 4.463 4.340 -0.109 0.000 0.275 23 L C -0.298 176.443 176.870 -0.215 0.000 1.099 23 L CA -0.757 54.003 54.840 -0.134 0.000 0.808 23 L CB 0.896 42.891 42.059 -0.108 0.000 1.149 23 L HN 0.268 8.430 8.230 -0.112 0.000 0.442 24 N N 0.280 118.869 118.700 -0.184 0.000 2.492 24 N HA -0.135 4.445 4.740 -0.266 0.000 0.260 24 N C 1.406 176.731 175.510 -0.308 0.000 1.215 24 N CA 0.416 53.330 53.050 -0.227 0.000 0.923 24 N CB 1.158 39.568 38.487 -0.129 0.000 1.092 24 N HN 0.182 8.482 8.380 -0.133 0.000 0.448 25 G N 3.432 111.943 108.800 -0.481 0.000 2.442 25 G HA2 -0.271 3.317 3.960 -0.619 0.000 0.219 25 G HA3 -0.271 3.497 3.960 -0.373 -0.031 0.219 25 G C 0.859 175.760 174.900 0.002 0.000 1.141 25 G CA 2.086 46.934 45.100 -0.421 0.000 0.763 25 G HN 0.534 8.532 8.290 -0.487 0.000 0.554 26 E N 1.685 121.880 120.200 -0.008 0.000 2.031 26 E HA -0.389 4.002 4.350 0.068 0.000 0.193 26 E C 2.140 178.739 176.600 -0.002 0.000 0.994 26 E CA 3.231 59.647 56.400 0.025 0.000 0.800 26 E CB -0.296 29.410 29.700 0.010 0.000 0.752 26 E HN -0.818 7.701 8.360 -0.050 -0.189 0.447 27 L N -1.939 119.262 121.223 -0.036 0.000 2.265 27 L HA -0.173 4.149 4.340 -0.030 0.000 0.215 27 L C 2.494 179.338 176.870 -0.043 0.000 1.117 27 L CA 2.631 57.447 54.840 -0.040 0.000 0.782 27 L CB -0.435 41.592 42.059 -0.053 0.000 0.914 27 L HN -0.293 7.905 8.230 -0.054 0.000 0.441 28 L N 0.358 121.556 121.223 -0.041 0.000 2.034 28 L HA -0.295 4.019 4.340 -0.043 0.000 0.203 28 L C 1.595 178.453 176.870 -0.020 0.000 1.074 28 L CA 3.125 57.952 54.840 -0.021 0.000 0.748 28 L CB 0.156 42.223 42.059 0.013 0.000 0.905 28 L HN -0.157 7.888 8.230 -0.053 0.153 0.439 29 L N -2.363 118.884 121.223 0.041 0.000 2.046 29 L HA -0.504 3.758 4.340 -0.130 0.000 0.208 29 L C 2.230 179.059 176.870 -0.070 0.000 1.077 29 L CA 3.383 58.214 54.840 -0.016 0.000 0.747 29 L CB -0.763 41.360 42.059 0.107 0.000 0.896 29 L HN 0.336 8.627 8.230 0.102 0.000 0.432 30 N N -1.096 117.587 118.700 -0.028 0.000 2.120 30 N HA -0.319 4.411 4.740 -0.016 0.000 0.188 30 N C 2.186 177.665 175.510 -0.052 0.000 1.024 30 N CA 3.197 56.230 53.050 -0.028 0.000 0.852 30 N CB -0.229 38.249 38.487 -0.014 0.000 1.003 30 N HN 0.085 8.454 8.380 -0.005 0.007 0.424 31 S N 0.779 116.438 115.700 -0.068 0.000 2.382 31 S HA -0.136 4.491 4.470 -0.044 -0.183 0.228 31 S C 2.189 176.715 174.600 -0.124 0.000 1.027 31 S CA 3.125 61.281 58.200 -0.074 0.000 0.991 31 S CB 0.046 63.203 63.200 -0.071 0.000 0.823 31 S HN -0.636 7.636 8.310 -0.062 0.000 0.469 32 I N 2.434 122.865 120.570 -0.233 0.000 2.179 32 I HA -0.575 3.302 4.170 -0.487 0.000 0.242 32 I C 1.703 177.713 176.117 -0.178 0.000 1.088 32 I CA 4.042 65.098 61.300 -0.407 0.000 1.357 32 I CB -0.328 37.201 38.000 -0.786 0.000 1.051 32 I HN -0.422 7.655 8.210 -0.222 0.000 0.409 33 Q N -1.379 118.352 119.800 -0.114 0.000 2.079 33 Q HA -0.311 4.086 4.340 0.094 0.000 0.200 33 Q C 3.530 179.564 176.000 0.056 0.000 0.974 33 Q CA 2.952 58.772 55.803 0.027 0.000 0.840 33 Q CB -0.030 28.727 28.738 0.033 0.000 0.898 33 Q HN -0.451 7.724 8.270 -0.159 0.000 0.430 34 Q N -2.173 117.640 119.800 0.021 0.000 2.437 34 Q HA -0.193 4.165 4.340 0.029 0.000 0.210 34 Q C 0.627 176.667 176.000 0.067 0.000 0.972 34 Q CA 1.534 57.354 55.803 0.029 0.000 0.903 34 Q CB -0.246 28.493 28.738 0.001 0.000 0.967 34 Q HN -0.072 8.191 8.270 -0.012 0.000 0.486 35 A N -3.505 119.388 122.820 0.120 0.000 2.208 35 A HA -0.022 4.413 4.320 0.192 0.000 0.209 35 A C -0.620 177.161 177.584 0.329 0.000 1.161 35 A CA 0.048 52.233 52.037 0.248 0.000 0.782 35 A CB 0.669 19.838 19.000 0.281 0.000 0.816 35 A HN -0.479 7.533 8.150 0.082 0.187 0.477 36 G N -4.489 104.460 108.800 0.248 0.000 2.144 36 G HA2 -0.345 3.673 3.960 0.097 0.000 0.218 36 G HA3 -0.345 3.668 3.960 0.088 0.000 0.218 36 G C -0.536 174.426 174.900 0.103 0.000 0.988 36 G CA -0.141 45.041 45.100 0.137 0.000 0.659 36 G HN -0.417 7.815 8.290 0.203 0.180 0.522 37 F N 0.457 120.419 119.950 0.021 0.000 2.380 37 F HA -0.018 4.505 4.527 -0.006 0.000 0.325 37 F C -1.044 174.828 175.800 0.119 0.000 1.136 37 F CA 1.386 59.406 58.000 0.033 0.000 1.171 37 F CB 1.018 40.017 39.000 -0.002 0.000 1.230 37 F HN -0.981 7.621 8.300 0.577 0.045 0.554 38 I N -0.002 120.748 120.570 0.300 0.000 2.545 38 I HA 0.154 4.488 4.170 0.273 0.000 0.292 38 I C -1.351 174.909 176.117 0.238 0.000 1.040 38 I CA -1.762 59.697 61.300 0.265 0.000 1.068 38 I CB 3.734 41.845 38.000 0.184 0.000 1.251 38 I HN -0.052 8.292 8.210 0.224 0.000 0.424 39 F N 7.843 127.801 119.950 0.013 0.000 2.495 39 F HA -0.198 3.804 4.527 -0.875 0.000 0.370 39 F C -0.644 175.032 175.800 -0.207 0.000 1.117 39 F CA 1.143 58.920 58.000 -0.370 0.000 1.060 39 F CB 0.135 38.924 39.000 -0.352 0.000 1.065 39 F HN 0.392 8.892 8.300 0.334 0.000 0.571 40 G N 8.133 116.519 108.800 -0.690 0.000 2.522 40 G HA2 0.098 4.033 3.960 -0.042 0.000 0.304 40 G HA3 0.098 3.949 3.960 -0.182 0.000 0.304 40 G C -1.535 173.032 174.900 -0.556 0.000 1.210 40 G CA -1.719 43.175 45.100 -0.343 0.000 0.960 40 G HN -0.168 7.647 8.290 -0.876 -0.051 0.497 41 D N -0.288 120.025 120.400 -0.144 0.000 2.169 41 D HA -0.212 4.388 4.640 -0.065 0.000 0.253 41 D C 1.460 177.665 176.300 -0.159 0.000 1.257 41 D CA 1.437 55.381 54.000 -0.093 0.000 0.976 41 D CB 0.821 41.642 40.800 0.035 0.000 1.195 41 D HN 0.064 8.460 8.370 0.045 0.000 0.534 42 M N -4.960 114.617 119.600 -0.039 0.000 2.703 42 M HA -0.458 4.032 4.480 0.017 0.000 0.186 42 M C -1.401 174.854 176.300 -0.074 0.000 0.582 42 M CA 1.279 56.569 55.300 -0.017 0.000 0.578 42 M CB -2.250 30.382 32.600 0.055 0.000 2.115 42 M HN 0.348 8.642 8.290 0.006 0.000 0.611 43 N N -7.004 111.617 118.700 -0.131 0.000 2.727 43 N HA -0.384 4.329 4.740 -0.046 0.000 0.249 43 N C -1.314 174.123 175.510 -0.122 0.000 1.048 43 N CA 0.947 53.949 53.050 -0.079 0.000 0.714 43 N CB -1.391 37.147 38.487 0.084 0.000 0.959 43 N HN 0.218 8.474 8.380 -0.120 0.053 0.544 44 I N -9.946 110.341 120.570 -0.472 0.000 3.095 44 I HA 0.428 4.696 4.170 0.164 0.000 0.310 44 I C -2.000 173.633 176.117 -0.808 0.000 1.196 44 I CA -2.310 58.811 61.300 -0.298 0.000 0.985 44 I CB 3.767 41.713 38.000 -0.090 0.000 1.250 44 I HN -0.566 7.205 8.210 -0.719 0.008 0.446 45 Y N -0.447 119.580 120.300 -0.456 0.000 2.350 45 Y HA 0.112 4.497 4.550 -0.446 -0.103 0.340 45 Y C -0.544 175.222 175.900 -0.224 0.000 1.006 45 Y CA -0.004 57.880 58.100 -0.360 0.000 1.166 45 Y CB 0.856 39.184 38.460 -0.220 0.000 1.168 45 Y HN -0.316 8.011 8.280 0.078 0.000 0.502 46 H N 5.016 124.076 119.070 -0.016 0.000 2.481 46 H HA 0.463 4.879 4.556 -0.233 0.000 0.333 46 H C -1.097 174.017 175.328 -0.356 0.000 1.066 46 H CA -1.325 54.596 56.048 -0.212 0.000 1.209 46 H CB 1.997 31.590 29.762 -0.282 0.000 1.445 46 H HN 0.644 8.934 8.280 -0.117 -0.080 0.488 47 R N 4.857 124.976 120.500 -0.635 0.000 2.294 47 R HA 0.371 4.396 4.340 -0.524 0.000 0.319 47 R C -1.564 174.202 176.300 -0.890 0.000 0.984 47 R CA -1.596 53.941 56.100 -0.939 0.000 0.861 47 R CB 1.929 31.104 30.300 -1.876 0.000 1.104 47 R HN 0.049 7.901 8.270 -0.696 0.000 0.451 48 H N 4.311 123.118 119.070 -0.438 0.000 2.523 48 H HA 0.348 4.877 4.556 -0.301 -0.153 0.345 48 H C 0.093 175.289 175.328 -0.220 0.000 1.261 48 H CA -0.282 55.590 56.048 -0.292 0.000 1.343 48 H CB 1.887 31.537 29.762 -0.187 0.000 1.650 48 H HN 0.337 8.593 8.280 -0.040 0.000 0.591 49 L N 0.096 121.330 121.223 0.017 0.000 1.989 49 L HA -0.206 4.172 4.340 0.063 0.000 0.211 49 L C -0.030 176.858 176.870 0.030 0.000 1.071 49 L CA 2.397 57.266 54.840 0.048 0.000 0.749 49 L CB 0.450 42.566 42.059 0.095 0.000 0.890 49 L HN -0.139 8.116 8.230 0.041 0.000 0.431 50 S N -4.425 111.288 115.700 0.021 0.000 2.585 50 S HA 0.380 4.857 4.470 0.011 0.000 0.277 50 S C -1.136 173.456 174.600 -0.013 0.000 1.241 50 S CA -2.828 55.373 58.200 0.002 0.000 1.041 50 S CB 0.603 63.795 63.200 -0.013 0.000 0.987 50 S HN -0.388 7.938 8.310 0.026 0.000 0.512 51 P HA 0.029 4.438 4.420 -0.018 0.000 0.234 51 P C -0.911 176.375 177.300 -0.023 0.000 1.167 51 P CA 0.745 63.837 63.100 -0.012 0.000 0.763 51 P CB 0.321 32.022 31.700 0.002 0.000 0.835 52 D N -3.372 117.003 120.400 -0.042 0.000 2.339 52 D HA 0.066 4.680 4.640 -0.044 0.000 0.217 52 D C 0.643 176.868 176.300 -0.126 0.000 1.050 52 D CA -0.121 53.842 54.000 -0.062 0.000 0.856 52 D CB -0.205 40.562 40.800 -0.054 0.000 0.922 52 D HN -0.113 8.154 8.370 -0.038 0.080 0.518 53 G N -0.831 107.860 108.800 -0.182 0.000 2.155 53 G HA2 -0.311 3.204 3.960 -0.742 0.000 0.257 53 G HA3 -0.311 3.371 3.960 -0.464 0.000 0.257 53 G C -0.182 174.439 174.900 -0.465 0.000 0.983 53 G CA 0.818 45.621 45.100 -0.494 0.000 0.676 53 G HN -0.185 7.971 8.290 -0.110 0.068 0.528 54 S N -0.971 114.589 115.700 -0.233 0.000 2.357 54 S HA -0.140 4.227 4.470 -0.172 0.000 0.221 54 S C 0.815 175.324 174.600 -0.153 0.000 1.031 54 S CA 1.212 59.312 58.200 -0.167 0.000 0.982 54 S CB 0.613 63.755 63.200 -0.098 0.000 0.853 54 S HN -0.390 7.770 8.310 -0.164 0.052 0.458 55 G N 1.830 110.567 108.800 -0.104 0.000 2.616 55 G HA2 0.246 4.119 3.960 -0.145 0.000 0.268 55 G HA3 0.246 4.175 3.960 -0.053 0.000 0.268 55 G C -2.010 172.902 174.900 0.020 0.000 1.213 55 G CA -1.857 43.192 45.100 -0.085 0.000 0.926 55 G HN -0.193 8.048 8.290 -0.083 0.000 0.523 56 P HA -0.012 4.455 4.420 0.078 0.000 0.274 56 P C -1.729 175.549 177.300 -0.037 0.000 1.260 56 P CA -0.632 62.463 63.100 -0.009 0.000 0.793 56 P CB 1.169 32.735 31.700 -0.223 0.000 1.048 57 A N -2.426 120.211 122.820 -0.306 0.000 2.354 57 A HA -0.090 3.665 4.320 -1.148 -0.124 0.281 57 A C 0.374 177.731 177.584 -0.377 0.000 1.174 57 A CA 0.459 52.068 52.037 -0.714 0.000 0.828 57 A CB 0.319 18.835 19.000 -0.806 0.000 1.099 57 A HN -0.004 8.027 8.150 -0.198 0.000 0.516 58 L N 2.638 123.649 121.223 -0.354 0.000 2.286 58 L HA 0.104 4.460 4.340 0.028 0.000 0.203 58 L C -0.763 176.148 176.870 0.069 0.000 1.068 58 L CA 1.530 56.349 54.840 -0.034 0.000 0.811 58 L CB 1.196 43.358 42.059 0.171 0.000 0.989 58 L HN -0.243 7.653 8.230 -0.555 0.000 0.467 59 F N -9.803 110.020 119.950 -0.211 0.000 2.715 59 F HA 0.285 4.680 4.527 -0.220 0.000 0.318 59 F C -2.644 173.020 175.800 -0.226 0.000 1.141 59 F CA -1.847 56.022 58.000 -0.219 0.000 0.950 59 F CB 1.592 40.496 39.000 -0.159 0.000 1.374 59 F HN -0.820 6.944 8.300 -0.893 0.000 0.477 60 S N -2.557 113.008 115.700 -0.225 0.000 2.732 60 S HA 0.800 5.414 4.470 0.093 -0.088 0.293 60 S C -2.225 172.318 174.600 -0.095 0.000 1.159 60 S CA -1.199 56.929 58.200 -0.119 0.000 0.847 60 S CB 3.627 66.793 63.200 -0.057 0.000 1.169 60 S HN 0.415 8.462 8.310 -0.439 0.000 0.501 61 L N 0.159 121.474 121.223 0.154 0.000 2.438 61 L HA 0.631 5.226 4.340 0.221 -0.122 0.270 61 L C -2.886 174.264 176.870 0.467 0.000 0.972 61 L CA -1.022 53.953 54.840 0.224 0.000 0.831 61 L CB 3.815 45.824 42.059 -0.084 0.000 1.273 61 L HN 0.579 8.927 8.230 0.198 0.000 0.405 62 A N 3.774 126.932 122.820 0.563 0.000 2.423 62 A HA 0.638 5.355 4.320 0.660 0.000 0.304 62 A C -1.864 175.878 177.584 0.264 0.000 1.104 62 A CA -2.073 50.261 52.037 0.494 0.000 0.757 62 A CB 4.063 23.295 19.000 0.387 0.000 1.313 62 A HN 1.279 9.637 8.150 0.532 0.111 0.423 63 N N -0.124 118.576 118.700 0.000 0.000 2.467 63 N HA 0.064 4.840 4.740 0.061 0.000 0.262 63 N C 0.680 176.182 175.510 -0.015 0.000 1.234 63 N CA 0.329 53.346 53.050 -0.055 0.000 0.952 63 N CB 0.859 39.183 38.487 -0.272 0.000 1.158 63 N HN -0.216 7.943 8.380 -0.205 0.098 0.463 64 M N -1.046 118.559 119.600 0.008 0.000 2.374 64 M HA -0.245 4.243 4.480 0.013 0.000 0.264 64 M C 0.446 176.734 176.300 -0.019 0.000 1.067 64 M CA 2.690 57.993 55.300 0.004 0.000 1.103 64 M CB 0.726 33.330 32.600 0.008 0.000 1.402 64 M HN -0.205 8.100 8.290 0.025 0.000 0.444 65 V N 0.223 120.117 119.914 -0.033 0.000 2.461 65 V HA -0.044 4.059 4.120 -0.028 0.000 0.275 65 V C -0.961 175.093 176.094 -0.067 0.000 1.047 65 V CA -0.564 61.711 62.300 -0.041 0.000 0.955 65 V CB 0.779 32.584 31.823 -0.030 0.000 0.988 65 V HN -0.468 7.669 8.190 -0.033 0.033 0.471 66 K N 9.041 129.409 120.400 -0.054 0.000 2.319 66 K HA 0.065 4.393 4.320 -0.069 -0.050 0.265 66 K C -1.077 175.483 176.600 -0.068 0.000 1.000 66 K CA -1.410 54.840 56.287 -0.060 0.000 0.943 66 K CB -1.137 31.336 32.500 -0.045 0.000 0.950 66 K HN 0.238 8.464 8.250 -0.040 0.000 0.485 67 P HA 0.023 4.407 4.420 -0.059 0.000 0.245 67 P C -0.356 176.894 177.300 -0.082 0.000 1.212 67 P CA 0.201 63.262 63.100 -0.066 0.000 0.774 67 P CB 0.560 32.231 31.700 -0.050 0.000 0.999 68 G N -0.559 108.169 108.800 -0.120 0.000 2.131 68 G HA2 -0.350 3.665 3.960 -0.197 0.000 0.223 68 G HA3 -0.350 3.561 3.960 -0.081 0.000 0.223 68 G C -0.841 173.925 174.900 -0.222 0.000 0.990 68 G CA 0.182 45.191 45.100 -0.152 0.000 0.671 68 G HN -0.016 8.115 8.290 -0.131 0.080 0.521 69 T N -2.328 112.099 114.554 -0.211 0.000 2.881 69 T HA 0.579 5.109 4.350 0.047 -0.151 0.278 69 T C -0.660 173.830 174.700 -0.350 0.000 0.982 69 T CA -1.846 60.181 62.100 -0.123 0.000 0.989 69 T CB 1.741 70.594 68.868 -0.024 0.000 1.058 69 T HN -0.736 7.362 8.240 -0.174 0.037 0.529 70 F N -1.457 118.510 119.950 0.027 0.000 2.556 70 F HA 0.131 4.638 4.527 -0.034 0.000 0.327 70 F C -1.077 174.740 175.800 0.028 0.000 1.059 70 F CA -0.791 57.235 58.000 0.043 0.000 0.953 70 F CB 2.968 42.084 39.000 0.192 0.000 1.227 70 F HN -0.313 8.239 8.300 0.420 0.000 0.478 71 D N 0.208 120.691 120.400 0.138 0.000 2.661 71 D HA 0.355 5.049 4.640 0.090 0.000 0.228 71 D C -1.271 175.048 176.300 0.032 0.000 1.183 71 D CA -2.635 51.399 54.000 0.057 0.000 0.844 71 D CB 2.794 43.580 40.800 -0.023 0.000 1.555 71 D HN -0.267 8.157 8.370 0.090 0.000 0.453 72 P HA -0.166 4.249 4.420 -0.007 0.000 0.223 72 P C 0.186 177.487 177.300 0.001 0.000 1.144 72 P CA 1.578 64.673 63.100 -0.007 0.000 0.783 72 P CB 0.180 31.863 31.700 -0.028 0.000 0.771 73 E N -3.833 116.358 120.200 -0.014 0.000 2.476 73 E HA -0.038 4.317 4.350 0.008 0.000 0.191 73 E C 0.354 176.940 176.600 -0.023 0.000 1.064 73 E CA 0.249 56.643 56.400 -0.011 0.000 0.866 73 E CB -0.820 28.868 29.700 -0.020 0.000 0.952 73 E HN 0.079 8.365 8.360 -0.023 0.061 0.492 74 M N -1.210 118.356 119.600 -0.057 0.000 2.571 74 M HA 0.038 4.359 4.480 -0.264 0.000 0.235 74 M C -0.274 176.155 176.300 0.215 0.000 1.216 74 M CA -0.051 55.152 55.300 -0.162 0.000 0.979 74 M CB -0.666 31.660 32.600 -0.457 0.000 1.616 74 M HN -0.234 7.848 8.290 -0.030 0.190 0.469 75 K N -1.202 119.302 120.400 0.172 0.000 2.487 75 K HA -0.137 4.309 4.320 0.209 0.000 0.192 75 K C -0.381 176.339 176.600 0.199 0.000 1.027 75 K CA 0.617 57.014 56.287 0.182 0.000 1.054 75 K CB -0.017 32.542 32.500 0.099 0.000 0.824 75 K HN -0.230 7.976 8.250 0.102 0.105 0.510 76 D N -1.617 118.940 120.400 0.261 0.000 2.823 76 D HA 0.212 4.935 4.640 0.138 0.000 0.255 76 D C -1.552 174.917 176.300 0.282 0.000 1.257 76 D CA -0.055 54.061 54.000 0.195 0.000 0.803 76 D CB 0.204 41.071 40.800 0.111 0.000 1.384 76 D HN -0.558 7.911 8.370 0.296 0.079 0.541 77 F N -0.808 119.155 119.950 0.021 0.000 2.745 77 F HA 0.526 5.058 4.527 0.009 0.000 0.316 77 F C -2.708 173.098 175.800 0.010 0.000 1.155 77 F CA -1.842 56.167 58.000 0.014 0.000 0.937 77 F CB 2.085 41.095 39.000 0.016 0.000 1.361 77 F HN -0.513 7.952 8.300 0.276 0.000 0.472 78 T N -1.921 112.412 114.554 -0.368 0.000 2.906 78 T HA 0.628 4.729 4.350 -0.693 -0.167 0.295 78 T C -1.176 173.377 174.700 -0.246 0.000 1.061 78 T CA -1.825 60.003 62.100 -0.453 0.000 1.000 78 T CB 2.931 71.686 68.868 -0.188 0.000 1.103 78 T HN -0.040 8.225 8.240 0.042 0.000 0.486 79 T N 0.753 115.172 114.554 -0.224 0.000 2.932 79 T HA 0.494 4.854 4.350 0.017 0.000 0.318 79 T C -2.182 172.485 174.700 -0.055 0.000 1.265 79 T CA -2.526 59.554 62.100 -0.034 0.000 1.036 79 T CB 1.833 70.769 68.868 0.112 0.000 1.209 79 T HN -0.071 7.994 8.240 -0.292 0.000 0.484 80 P HA 0.008 4.538 4.420 -0.071 -0.153 0.216 80 P C -0.520 176.752 177.300 -0.048 0.000 1.150 80 P CA 1.346 64.410 63.100 -0.060 0.000 0.843 80 P CB 0.576 32.232 31.700 -0.073 0.000 0.787 81 G N -7.110 101.677 108.800 -0.022 0.000 2.392 81 G HA2 0.368 4.317 3.960 -0.019 0.000 0.260 81 G HA3 0.368 4.432 3.960 -0.009 -0.110 0.260 81 G C -3.073 171.843 174.900 0.027 0.000 1.226 81 G CA 0.064 45.159 45.100 -0.008 0.000 0.913 81 G HN -0.820 7.448 8.290 -0.007 0.018 0.483 82 V N -5.624 114.310 119.914 0.034 0.000 3.102 82 V HA 0.530 4.703 4.120 0.088 0.000 0.312 82 V C -2.025 174.115 176.094 0.076 0.000 1.135 82 V CA -3.181 59.161 62.300 0.070 0.000 1.022 82 V CB 3.048 34.911 31.823 0.068 0.000 1.056 82 V HN 0.410 8.611 8.190 0.018 0.000 0.436 83 T N 3.947 118.577 114.554 0.127 0.000 2.791 83 T HA 0.493 5.193 4.350 0.120 -0.278 0.288 83 T C -1.329 173.536 174.700 0.275 0.000 0.999 83 T CA -0.231 61.968 62.100 0.164 0.000 0.952 83 T CB 1.153 70.108 68.868 0.146 0.000 0.938 83 T HN 0.995 9.211 8.240 0.158 0.119 0.444 84 I N 7.996 128.698 120.570 0.219 0.000 2.359 84 I HA 0.265 4.585 4.170 0.250 0.000 0.294 84 I C -1.723 174.586 176.117 0.320 0.000 0.987 84 I CA -0.590 60.846 61.300 0.227 0.000 1.225 84 I CB 1.390 39.445 38.000 0.092 0.000 1.366 84 I HN 0.818 9.003 8.210 0.143 0.110 0.466 85 F N 2.532 122.584 119.950 0.170 0.000 2.685 85 F HA 0.858 5.550 4.527 0.097 -0.107 0.315 85 F C -2.944 172.983 175.800 0.211 0.000 1.126 85 F CA -2.657 55.432 58.000 0.149 0.000 0.950 85 F CB 3.623 42.706 39.000 0.138 0.000 1.360 85 F HN 0.255 8.485 8.300 -0.117 0.000 0.469 86 M N -0.546 119.201 119.600 0.245 0.000 2.263 86 M HA 0.445 4.972 4.480 0.078 0.000 0.295 86 M C -2.056 174.398 176.300 0.256 0.000 1.028 86 M CA -0.485 54.916 55.300 0.168 0.000 0.921 86 M CB 4.291 36.977 32.600 0.144 0.000 1.601 86 M HN 0.561 8.972 8.290 0.374 0.102 0.440 87 Q N 7.116 127.045 119.800 0.216 0.000 2.361 87 Q HA 0.112 4.600 4.340 0.246 0.000 0.250 87 Q C -1.316 174.765 176.000 0.134 0.000 1.023 87 Q CA -0.198 55.729 55.803 0.207 0.000 0.915 87 Q CB 0.205 29.055 28.738 0.187 0.000 1.238 87 Q HN 0.524 8.878 8.270 0.140 0.000 0.451 88 V N 0.380 120.369 119.914 0.125 0.000 2.617 88 V HA 0.462 4.727 4.120 0.086 -0.093 0.298 88 V C -1.774 174.363 176.094 0.071 0.000 1.048 88 V CA -4.872 57.482 62.300 0.090 0.000 0.964 88 V CB -0.183 31.691 31.823 0.084 0.000 1.004 88 V HN -0.434 7.841 8.190 0.141 0.000 0.466 89 P HA 0.149 4.596 4.420 0.046 0.000 0.276 89 P C -1.409 175.927 177.300 0.060 0.000 1.235 89 P CA -0.418 62.711 63.100 0.049 0.000 0.772 89 P CB 0.447 32.167 31.700 0.034 0.000 0.871 90 S N 2.108 117.847 115.700 0.065 0.000 2.638 90 S HA 0.076 4.599 4.470 0.088 0.000 0.298 90 S C -0.967 173.691 174.600 0.096 0.000 1.111 90 S CA -0.742 57.512 58.200 0.089 0.000 1.027 90 S CB 2.148 65.413 63.200 0.108 0.000 1.064 90 S HN -0.403 7.940 8.310 0.056 0.000 0.525 91 Y N 4.002 124.310 120.300 0.012 0.000 2.397 91 Y HA -0.232 4.326 4.550 0.013 0.000 0.335 91 Y C 0.159 176.075 175.900 0.026 0.000 1.213 91 Y CA 1.931 60.038 58.100 0.013 0.000 1.391 91 Y CB 0.698 39.158 38.460 0.001 0.000 1.293 91 Y HN 0.269 8.684 8.280 0.226 0.000 0.557 92 G N 7.054 115.395 108.800 -0.765 0.000 2.615 92 G HA2 -0.286 3.375 3.960 -0.498 0.000 0.218 92 G HA3 -0.286 3.625 3.960 -0.082 0.000 0.218 92 G C -1.626 173.166 174.900 -0.180 0.000 1.339 92 G CA -0.642 44.239 45.100 -0.364 0.000 0.884 92 G HN 0.048 7.452 8.290 -1.476 0.000 0.559 93 D N 3.915 124.271 120.400 -0.073 0.000 2.359 93 D HA 0.205 4.810 4.640 -0.059 0.000 0.230 93 D C 0.165 176.468 176.300 0.005 0.000 1.118 93 D CA -0.319 53.658 54.000 -0.038 0.000 0.844 93 D CB 0.075 40.862 40.800 -0.021 0.000 1.059 93 D HN 0.152 8.499 8.370 -0.039 0.000 0.493 94 E N 4.989 125.193 120.200 0.007 0.000 2.219 94 E HA -0.371 4.016 4.350 0.061 0.000 0.198 94 E C 1.729 178.365 176.600 0.059 0.000 0.998 94 E CA 3.283 59.707 56.400 0.041 0.000 0.818 94 E CB 0.122 29.840 29.700 0.030 0.000 0.741 94 E HN 0.500 8.851 8.360 -0.014 0.000 0.477 95 L N -2.959 118.283 121.223 0.032 0.000 2.072 95 L HA -0.304 4.059 4.340 0.039 0.000 0.205 95 L C 2.177 179.105 176.870 0.096 0.000 1.079 95 L CA 2.805 57.673 54.840 0.046 0.000 0.752 95 L CB -0.573 41.490 42.059 0.007 0.000 0.906 95 L HN -0.127 8.077 8.230 0.010 0.032 0.436 96 Q N -1.192 118.644 119.800 0.059 0.000 2.083 96 Q HA -0.313 4.061 4.340 0.057 0.000 0.198 96 Q C 2.664 178.687 176.000 0.038 0.000 0.969 96 Q CA 3.064 58.898 55.803 0.052 0.000 0.838 96 Q CB -0.211 28.550 28.738 0.039 0.000 0.900 96 Q HN -0.348 7.853 8.270 0.039 0.091 0.436 97 N N 0.659 119.383 118.700 0.039 0.000 2.166 97 N HA -0.296 4.429 4.740 -0.023 0.000 0.186 97 N C 1.716 177.115 175.510 -0.184 0.000 1.019 97 N CA 2.962 55.989 53.050 -0.038 0.000 0.856 97 N CB -0.425 38.090 38.487 0.047 0.000 0.993 97 N HN 0.058 8.472 8.380 0.056 0.000 0.426 98 F N 1.087 120.930 119.950 -0.180 0.000 2.120 98 F HA -0.269 4.111 4.527 -0.245 0.000 0.300 98 F C 1.083 176.766 175.800 -0.194 0.000 1.095 98 F CA 3.662 61.548 58.000 -0.189 0.000 1.249 98 F CB 0.028 38.972 39.000 -0.094 0.000 0.995 98 F HN -0.088 8.302 8.300 0.162 0.008 0.480 99 K N -1.598 118.729 120.400 -0.123 0.000 2.097 99 K HA -0.364 3.785 4.320 -0.284 0.000 0.206 99 K C 2.292 178.730 176.600 -0.271 0.000 1.049 99 K CA 3.303 59.473 56.287 -0.195 0.000 0.933 99 K CB -0.443 32.042 32.500 -0.024 0.000 0.717 99 K HN -0.816 7.394 8.250 0.082 0.089 0.442 100 L N -0.300 120.777 121.223 -0.244 0.000 2.012 100 L HA -0.328 3.955 4.340 -0.094 0.000 0.210 100 L C 2.547 179.213 176.870 -0.339 0.000 1.073 100 L CA 3.076 57.792 54.840 -0.207 0.000 0.748 100 L CB -0.139 41.847 42.059 -0.122 0.000 0.891 100 L HN -0.437 7.585 8.230 -0.199 0.089 0.431 101 M N -1.076 118.139 119.600 -0.643 0.000 2.080 101 M HA -0.430 3.795 4.480 -0.425 0.000 0.260 101 M C 2.798 178.872 176.300 -0.376 0.000 1.068 101 M CA 4.330 59.291 55.300 -0.564 0.000 1.109 101 M CB 0.062 32.255 32.600 -0.678 0.000 1.342 101 M HN -0.183 7.653 8.290 -0.757 0.000 0.405 102 L N -1.390 119.534 121.223 -0.498 0.000 2.017 102 L HA -0.435 3.693 4.340 -0.353 0.000 0.208 102 L C 2.488 179.172 176.870 -0.310 0.000 1.073 102 L CA 3.376 57.977 54.840 -0.398 0.000 0.745 102 L CB -0.712 41.077 42.059 -0.451 0.000 0.894 102 L HN -0.478 7.356 8.230 -0.661 0.000 0.432 103 Q N -1.161 118.459 119.800 -0.299 0.000 2.135 103 Q HA -0.424 3.615 4.340 -0.502 0.000 0.204 103 Q C 2.885 178.623 176.000 -0.437 0.000 0.981 103 Q CA 3.655 59.225 55.803 -0.388 0.000 0.856 103 Q CB -0.082 28.547 28.738 -0.182 0.000 0.902 103 Q HN 0.428 8.525 8.270 -0.288 0.000 0.425 104 S N 0.114 115.754 115.700 -0.100 0.000 2.387 104 S HA -0.259 4.374 4.470 0.272 0.000 0.226 104 S C 1.676 176.289 174.600 0.022 0.000 1.026 104 S CA 3.359 61.634 58.200 0.125 0.000 0.972 104 S CB -0.437 62.979 63.200 0.360 0.000 0.814 104 S HN 0.286 8.348 8.310 -0.098 0.189 0.477 105 A N 2.139 124.915 122.820 -0.072 0.000 1.851 105 A HA -0.333 3.954 4.320 -0.054 0.000 0.216 105 A C 1.878 179.412 177.584 -0.084 0.000 1.195 105 A CA 3.127 55.114 52.037 -0.082 0.000 0.622 105 A CB -0.863 18.062 19.000 -0.125 0.000 0.831 105 A HN 0.476 8.370 8.150 -0.114 0.188 0.444 106 Q N -2.528 117.180 119.800 -0.152 0.000 2.124 106 Q HA -0.411 3.890 4.340 -0.065 0.000 0.202 106 Q C 2.366 178.346 176.000 -0.032 0.000 0.977 106 Q CA 3.027 58.759 55.803 -0.118 0.000 0.850 106 Q CB -0.454 28.176 28.738 -0.180 0.000 0.901 106 Q HN 0.067 8.210 8.270 -0.212 0.000 0.429 107 H N 1.369 120.433 119.070 -0.009 0.000 2.319 107 H HA -0.172 4.383 4.556 -0.002 0.000 0.299 107 H C 2.814 178.135 175.328 -0.012 0.000 1.092 107 H CA 2.032 58.080 56.048 -0.001 0.000 1.302 107 H CB -0.315 29.458 29.762 0.019 0.000 1.373 107 H HN -0.540 7.488 8.280 -0.288 0.079 0.497 108 I N 0.011 120.646 120.570 0.108 0.000 2.179 108 I HA -0.464 3.716 4.170 0.017 0.000 0.242 108 I C 1.866 177.988 176.117 0.007 0.000 1.088 108 I CA 4.265 65.578 61.300 0.022 0.000 1.357 108 I CB -0.249 37.728 38.000 -0.038 0.000 1.051 108 I HN 0.284 8.556 8.210 0.102 0.000 0.409 109 A N -0.514 122.308 122.820 0.004 0.000 1.892 109 A HA -0.474 3.884 4.320 -0.008 -0.042 0.218 109 A C 2.344 179.932 177.584 0.008 0.000 1.188 109 A CA 3.557 55.595 52.037 0.000 0.000 0.631 109 A CB -1.103 17.898 19.000 0.001 0.000 0.822 109 A HN 0.254 8.404 8.150 -0.000 0.000 0.447 110 D N -2.489 117.928 120.400 0.029 0.000 2.117 110 D HA -0.223 4.428 4.640 0.018 0.000 0.197 110 D C 2.025 178.333 176.300 0.013 0.000 0.987 110 D CA 2.739 56.757 54.000 0.029 0.000 0.829 110 D CB -0.348 40.490 40.800 0.063 0.000 0.961 110 D HN -0.095 8.303 8.370 0.044 -0.001 0.460 111 E N -1.728 118.481 120.200 0.014 0.000 2.072 111 E HA -0.200 4.146 4.350 -0.006 0.000 0.191 111 E C 1.864 178.453 176.600 -0.018 0.000 0.985 111 E CA 2.072 58.469 56.400 -0.004 0.000 0.801 111 E CB 0.798 30.494 29.700 -0.006 0.000 0.750 111 E HN -0.406 7.885 8.360 0.030 0.087 0.452 112 V N -7.414 112.486 119.914 -0.023 0.000 3.542 112 V HA 0.239 4.336 4.120 -0.039 0.000 0.296 112 V C 0.538 176.609 176.094 -0.039 0.000 1.364 112 V CA -0.870 61.408 62.300 -0.036 0.000 1.118 112 V CB -0.171 31.626 31.823 -0.043 0.000 0.972 112 V HN -0.022 8.159 8.190 -0.016 0.000 0.430 113 G N -0.161 108.620 108.800 -0.031 0.000 2.225 113 G HA2 -0.378 3.556 3.960 -0.030 0.000 0.267 113 G HA3 -0.378 3.549 3.960 -0.054 0.000 0.267 113 G C -0.083 174.790 174.900 -0.045 0.000 1.024 113 G CA 0.805 45.881 45.100 -0.041 0.000 0.784 113 G HN -0.134 7.947 8.290 -0.020 0.197 0.507 114 G N -2.056 106.729 108.800 -0.025 0.000 2.563 114 G HA2 0.355 4.306 3.960 -0.015 0.000 0.283 114 G HA3 0.355 4.310 3.960 -0.009 0.000 0.283 114 G C -1.461 173.454 174.900 0.024 0.000 1.309 114 G CA -1.192 43.903 45.100 -0.008 0.000 1.022 114 G HN -0.344 7.815 8.290 -0.021 0.119 0.501 115 V N -0.112 119.835 119.914 0.055 0.000 2.709 115 V HA 0.163 4.320 4.120 0.062 0.000 0.308 115 V C -1.030 175.091 176.094 0.045 0.000 1.062 115 V CA -1.142 61.203 62.300 0.076 0.000 0.901 115 V CB 4.204 36.120 31.823 0.154 0.000 1.003 115 V HN 0.071 8.136 8.190 0.053 0.157 0.425 116 V N 5.321 125.250 119.914 0.024 0.000 2.555 116 V HA -0.124 3.993 4.120 -0.006 0.000 0.286 116 V C -0.681 175.425 176.094 0.020 0.000 1.044 116 V CA 0.157 62.458 62.300 0.002 0.000 1.026 116 V CB -0.498 31.308 31.823 -0.028 0.000 0.981 116 V HN 0.333 8.537 8.190 0.024 0.000 0.480 117 L N 5.413 126.650 121.223 0.023 0.000 2.327 117 L HA 0.656 5.170 4.340 0.055 -0.142 0.258 117 L C -0.790 176.112 176.870 0.054 0.000 1.024 117 L CA -1.937 52.933 54.840 0.049 0.000 0.825 117 L CB 4.067 46.167 42.059 0.067 0.000 1.386 117 L HN 0.716 8.856 8.230 0.009 0.096 0.417 118 D N -0.141 120.320 120.400 0.101 0.000 2.469 118 D HA 0.090 4.803 4.640 0.121 0.000 0.278 118 D C 1.122 177.533 176.300 0.185 0.000 1.231 118 D CA -1.205 52.902 54.000 0.179 0.000 1.075 118 D CB 0.613 41.584 40.800 0.285 0.000 1.121 118 D HN 0.383 8.706 8.370 0.103 0.108 0.571 119 D N -1.482 119.094 120.400 0.293 0.000 2.149 119 D HA -0.281 4.461 4.640 0.169 0.000 0.198 119 D C 1.049 177.427 176.300 0.130 0.000 0.990 119 D CA 3.208 57.331 54.000 0.205 0.000 0.839 119 D CB -0.224 40.718 40.800 0.237 0.000 0.948 119 D HN 0.606 9.285 8.370 0.515 0.000 0.460 120 Q N -3.901 115.971 119.800 0.121 0.000 2.291 120 Q HA -0.019 4.365 4.340 0.073 0.000 0.211 120 Q C -0.467 175.588 176.000 0.091 0.000 0.925 120 Q CA -0.381 55.473 55.803 0.085 0.000 0.949 120 Q CB -0.631 28.146 28.738 0.064 0.000 1.015 120 Q HN 0.023 8.604 8.270 0.146 -0.223 0.477 121 R N -5.785 114.776 120.500 0.101 0.000 3.627 121 R HA -0.464 3.980 4.340 0.095 -0.048 0.281 121 R C -0.888 175.483 176.300 0.118 0.000 1.140 121 R CA 1.408 57.573 56.100 0.108 0.000 0.761 121 R CB -2.689 27.683 30.300 0.120 0.000 1.181 121 R HN -0.219 7.868 8.270 0.106 0.247 0.472 122 R N -2.871 117.685 120.500 0.093 0.000 2.668 122 R HA 0.259 4.632 4.340 0.055 0.000 0.279 122 R C -0.079 176.258 176.300 0.061 0.000 0.976 122 R CA -2.107 54.032 56.100 0.065 0.000 0.978 122 R CB 2.330 32.659 30.300 0.049 0.000 1.133 122 R HN 0.228 9.083 8.270 0.099 -0.526 0.484 123 M N 1.809 121.431 119.600 0.037 0.000 2.338 123 M HA -0.262 4.240 4.480 0.038 0.000 0.360 123 M C 0.624 176.954 176.300 0.049 0.000 1.547 123 M CA 1.463 56.783 55.300 0.034 0.000 1.001 123 M CB -0.323 32.284 32.600 0.012 0.000 2.008 123 M HN 0.391 8.692 8.290 0.018 0.000 0.464 124 M N 5.064 124.697 119.600 0.055 0.000 2.251 124 M HA -0.141 4.407 4.480 0.115 0.000 0.343 124 M C -0.260 176.081 176.300 0.067 0.000 1.245 124 M CA 1.604 56.950 55.300 0.077 0.000 1.061 124 M CB -0.153 32.480 32.600 0.054 0.000 1.723 124 M HN -0.077 8.240 8.290 0.045 0.000 0.449 125 T N -1.078 113.527 114.554 0.084 0.000 2.907 125 T HA 0.485 4.864 4.350 0.049 0.000 0.292 125 T C -1.138 173.608 174.700 0.076 0.000 1.043 125 T CA -3.913 58.224 62.100 0.063 0.000 1.003 125 T CB 1.412 70.308 68.868 0.047 0.000 1.084 125 T HN -0.289 8.020 8.240 0.115 0.000 0.483 126 P HA -0.327 4.139 4.420 0.077 0.000 0.216 126 P C 1.777 179.115 177.300 0.062 0.000 1.154 126 P CA 2.678 65.816 63.100 0.063 0.000 0.865 126 P CB 0.085 31.810 31.700 0.041 0.000 0.789 127 Q N -3.411 116.415 119.800 0.044 0.000 2.084 127 Q HA -0.285 4.066 4.340 0.019 0.000 0.202 127 Q C 2.605 178.626 176.000 0.034 0.000 0.978 127 Q CA 3.604 59.423 55.803 0.027 0.000 0.844 127 Q CB -0.562 28.185 28.738 0.014 0.000 0.898 127 Q HN 0.611 8.897 8.270 0.039 0.007 0.426 128 K N 0.029 120.469 120.400 0.067 0.000 2.097 128 K HA -0.240 4.072 4.320 -0.014 0.000 0.205 128 K C 2.404 179.132 176.600 0.213 0.000 1.050 128 K CA 2.869 59.209 56.287 0.088 0.000 0.938 128 K CB -0.244 32.354 32.500 0.163 0.000 0.718 128 K HN -0.510 7.699 8.250 0.073 0.085 0.442 129 L N -1.547 119.829 121.223 0.254 0.000 2.042 129 L HA -0.410 4.274 4.340 0.573 0.000 0.210 129 L C 2.040 179.018 176.870 0.180 0.000 1.076 129 L CA 3.640 58.687 54.840 0.346 0.000 0.749 129 L CB -0.505 41.711 42.059 0.261 0.000 0.893 129 L HN -0.100 8.163 8.230 0.187 0.080 0.432 130 R N -1.501 119.042 120.500 0.071 0.000 2.096 130 R HA -0.329 3.981 4.340 -0.051 0.000 0.235 130 R C 2.707 178.973 176.300 -0.058 0.000 1.127 130 R CA 3.604 59.694 56.100 -0.017 0.000 0.968 130 R CB -0.213 30.077 30.300 -0.016 0.000 0.861 130 R HN -0.448 7.862 8.270 0.078 0.006 0.440 131 E N 0.227 120.383 120.200 -0.072 0.000 2.058 131 E HA -0.309 4.092 4.350 -0.135 -0.132 0.194 131 E C 2.631 179.109 176.600 -0.204 0.000 0.997 131 E CA 3.138 59.434 56.400 -0.173 0.000 0.801 131 E CB -0.128 29.406 29.700 -0.278 0.000 0.746 131 E HN -0.671 7.572 8.360 -0.038 0.095 0.450 132 Y N -1.516 118.763 120.300 -0.035 0.000 2.145 132 Y HA -0.468 4.085 4.550 0.005 0.000 0.286 132 Y C 2.499 178.267 175.900 -0.220 0.000 1.145 132 Y CA 4.199 62.273 58.100 -0.042 0.000 1.148 132 Y CB -0.390 38.144 38.460 0.123 0.000 0.981 132 Y HN -0.254 8.001 8.280 -0.043 0.000 0.507 133 Q N -1.751 117.900 119.800 -0.248 0.000 2.124 133 Q HA -0.429 3.572 4.340 -0.565 0.000 0.202 133 Q C 2.536 178.423 176.000 -0.189 0.000 0.977 133 Q CA 3.271 58.833 55.803 -0.401 0.000 0.850 133 Q CB -0.327 28.157 28.738 -0.422 0.000 0.901 133 Q HN -0.428 7.730 8.270 -0.186 0.000 0.429 134 D N 0.516 120.838 120.400 -0.129 0.000 2.117 134 D HA -0.235 4.355 4.640 -0.084 0.000 0.197 134 D C 2.296 178.557 176.300 -0.065 0.000 0.987 134 D CA 3.383 57.330 54.000 -0.089 0.000 0.829 134 D CB -0.485 40.266 40.800 -0.081 0.000 0.961 134 D HN -0.070 8.120 8.370 -0.128 0.102 0.460 135 I N -0.366 120.172 120.570 -0.053 0.000 2.226 135 I HA -0.587 3.572 4.170 -0.019 0.000 0.245 135 I C 1.779 177.893 176.117 -0.006 0.000 1.100 135 I CA 4.253 65.544 61.300 -0.015 0.000 1.374 135 I CB -0.167 37.848 38.000 0.025 0.000 1.057 135 I HN -0.687 7.397 8.210 -0.064 0.087 0.413 136 I N -0.243 120.314 120.570 -0.021 0.000 2.226 136 I HA -0.537 3.641 4.170 0.014 0.000 0.245 136 I C 2.237 178.337 176.117 -0.028 0.000 1.100 136 I CA 4.112 65.401 61.300 -0.019 0.000 1.374 136 I CB -0.339 37.627 38.000 -0.057 0.000 1.057 136 I HN -0.690 7.411 8.210 -0.044 0.082 0.413 137 R N -1.493 118.978 120.500 -0.048 0.000 2.073 137 R HA -0.399 3.919 4.340 -0.038 0.000 0.234 137 R C 2.427 178.711 176.300 -0.025 0.000 1.134 137 R CA 3.787 59.863 56.100 -0.040 0.000 0.952 137 R CB -0.430 29.840 30.300 -0.049 0.000 0.850 137 R HN -0.363 7.795 8.270 -0.068 0.072 0.433 138 E N -1.725 118.461 120.200 -0.023 0.000 2.204 138 E HA -0.250 4.195 4.350 -0.016 -0.104 0.195 138 E C 2.590 179.186 176.600 -0.006 0.000 0.990 138 E CA 2.849 59.240 56.400 -0.015 0.000 0.821 138 E CB -0.255 29.437 29.700 -0.015 0.000 0.750 138 E HN -0.448 7.895 8.360 -0.029 0.000 0.477 139 V N -2.071 117.842 119.914 -0.001 0.000 2.719 139 V HA -0.251 3.874 4.120 0.010 0.000 0.252 139 V C 1.371 177.467 176.094 0.003 0.000 1.065 139 V CA 3.242 65.547 62.300 0.008 0.000 1.086 139 V CB -0.394 31.441 31.823 0.021 0.000 0.700 139 V HN -0.563 7.497 8.190 -0.004 0.127 0.467 140 K N 0.243 120.641 120.400 -0.004 0.000 2.057 140 K HA -0.261 4.158 4.320 -0.006 -0.103 0.207 140 K C 2.076 178.671 176.600 -0.008 0.000 1.049 140 K CA 3.662 59.944 56.287 -0.008 0.000 0.931 140 K CB -0.152 32.338 32.500 -0.016 0.000 0.714 140 K HN -0.487 7.619 8.250 -0.008 0.139 0.440 141 D N -0.928 119.467 120.400 -0.009 0.000 2.263 141 D HA -0.235 4.400 4.640 -0.008 0.000 0.208 141 D C 1.035 177.333 176.300 -0.003 0.000 0.971 141 D CA 2.635 56.631 54.000 -0.007 0.000 0.867 141 D CB -0.916 39.879 40.800 -0.009 0.000 0.929 141 D HN -0.414 7.950 8.370 -0.010 0.000 0.492 142 A N -0.317 122.503 122.820 -0.001 0.000 1.972 142 A HA -0.228 4.094 4.320 0.002 0.000 0.219 142 A C 0.685 178.271 177.584 0.004 0.000 1.169 142 A CA 2.339 54.378 52.037 0.003 0.000 0.635 142 A CB 0.070 19.074 19.000 0.007 0.000 0.810 142 A HN -0.211 7.790 8.150 -0.001 0.148 0.446 143 N N -2.360 116.341 118.700 0.002 0.000 2.463 143 N HA 0.045 4.788 4.740 0.004 0.000 0.183 143 N C 0.532 176.041 175.510 -0.002 0.000 1.064 143 N CA -0.186 52.866 53.050 0.002 0.000 0.879 143 N CB 0.663 39.153 38.487 0.004 0.000 1.148 143 N HN -0.319 7.946 8.380 0.001 0.116 0.451 144 A N 0.000 122.817 122.820 -0.005 0.000 2.254 144 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 144 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 144 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 144 A HN 0.000 8.026 8.150 -0.005 0.121 0.486