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 2fjl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIKNGILYLE DPVNHEWYPH YFVLTSSKIY YSEETSSDQG NEDEEEPKEA DATA SEQUENCE SGSTELHSSL EVLFQGPNPA ILEPEREHLD ENSPLGDLLR GVLDVPACQI DATA SEQUENCE AIRPEGKNNR LFVFSISMPS VAQWSLDVAA DSQEELQDWV KKIREVAQTA 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 S HA 0.000 4.443 4.470 -0.045 0.000 0.327 1 S C 0.000 174.577 174.600 -0.039 0.000 1.055 1 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 2 I N 1.685 122.228 120.570 -0.044 0.000 2.584 2 I HA -0.110 4.047 4.170 -0.022 0.000 0.255 2 I C 0.009 176.081 176.117 -0.075 0.000 1.145 2 I CA 1.611 62.881 61.300 -0.050 0.000 1.462 2 I CB 0.733 38.694 38.000 -0.066 0.000 1.102 2 I HN 0.532 8.714 8.210 -0.047 0.000 0.433 3 K N -0.539 119.791 120.400 -0.117 0.000 2.427 3 K HA 0.207 4.494 4.320 -0.055 0.000 0.252 3 K C -2.470 174.124 176.600 -0.010 0.000 0.931 3 K CA -1.466 54.742 56.287 -0.131 0.000 0.793 3 K CB 3.179 35.418 32.500 -0.436 0.000 1.211 3 K HN -0.476 7.703 8.250 -0.119 0.000 0.426 4 N N 1.962 120.742 118.700 0.134 0.000 2.425 4 N HA 0.686 5.693 4.740 0.150 -0.177 0.289 4 N C -1.229 174.470 175.510 0.315 0.000 1.074 4 N CA -0.157 53.008 53.050 0.191 0.000 0.905 4 N CB 3.667 42.262 38.487 0.180 0.000 1.586 4 N HN 0.227 8.696 8.380 0.149 0.000 0.490 5 G N 0.875 109.874 108.800 0.331 0.000 2.550 5 G HA2 0.136 4.324 3.960 0.380 0.000 0.293 5 G HA3 0.136 4.293 3.960 0.329 0.000 0.293 5 G C -2.872 172.213 174.900 0.309 0.000 1.402 5 G CA 0.008 45.317 45.100 0.348 0.000 0.784 5 G HN 0.587 9.008 8.290 0.217 0.000 0.482 6 I N 0.397 121.135 120.570 0.279 0.000 2.256 6 I HA 0.128 4.617 4.170 0.363 -0.101 0.294 6 I C -1.209 175.022 176.117 0.191 0.000 1.127 6 I CA -1.199 60.267 61.300 0.276 0.000 1.247 6 I CB -2.098 36.049 38.000 0.244 0.000 1.460 6 I HN 0.350 8.705 8.210 0.241 0.000 0.511 7 L N 5.504 126.817 121.223 0.149 0.000 2.312 7 L HA 0.161 4.492 4.340 -0.015 0.000 0.281 7 L C -0.241 176.792 176.870 0.271 0.000 1.070 7 L CA -1.593 53.269 54.840 0.037 0.000 0.805 7 L CB 0.750 42.555 42.059 -0.424 0.000 1.174 7 L HN -0.350 8.029 8.230 0.248 0.000 0.434 8 Y N 2.068 122.373 120.300 0.007 0.000 2.299 8 Y HA 0.195 5.060 4.550 0.177 -0.209 0.335 8 Y C -0.129 175.860 175.900 0.148 0.000 1.287 8 Y CA -0.198 57.963 58.100 0.102 0.000 1.424 8 Y CB 1.398 39.875 38.460 0.030 0.000 1.326 8 Y HN 0.609 9.019 8.280 0.383 0.100 0.567 9 L N -3.311 118.133 121.223 0.368 0.000 2.735 9 L HA 0.260 4.939 4.340 0.354 -0.127 0.258 9 L C -2.037 174.963 176.870 0.217 0.000 0.920 9 L CA -0.377 54.637 54.840 0.289 0.000 0.958 9 L CB 3.556 45.713 42.059 0.162 0.000 1.499 9 L HN -0.287 8.248 8.230 0.368 -0.084 0.441 10 E N 5.056 125.320 120.200 0.106 0.000 1.939 10 E HA -0.236 4.092 4.350 -0.214 -0.107 0.259 10 E C -0.300 176.281 176.600 -0.032 0.000 1.259 10 E CA 0.729 57.039 56.400 -0.150 0.000 0.971 10 E CB -0.770 28.683 29.700 -0.413 0.000 1.055 10 E HN 0.633 9.094 8.360 0.169 0.000 0.420 11 D N 6.215 126.633 120.400 0.031 0.000 2.455 11 D HA 0.038 4.623 4.640 -0.092 0.000 0.241 11 D C -0.226 176.082 176.300 0.013 0.000 1.138 11 D CA -1.165 52.813 54.000 -0.036 0.000 0.877 11 D CB 1.581 42.276 40.800 -0.175 0.000 1.187 11 D HN -0.565 7.889 8.370 0.141 0.000 0.451 12 P HA -0.071 4.377 4.420 0.047 0.000 0.237 12 P C -0.775 176.529 177.300 0.008 0.000 1.178 12 P CA 1.450 64.559 63.100 0.016 0.000 0.766 12 P CB 0.041 31.744 31.700 0.005 0.000 0.876 13 V N -1.399 118.503 119.914 -0.020 0.000 2.358 13 V HA -0.190 3.919 4.120 -0.019 0.000 0.246 13 V C 0.550 176.664 176.094 0.033 0.000 1.047 13 V CA 2.123 64.409 62.300 -0.023 0.000 1.035 13 V CB -0.410 31.355 31.823 -0.097 0.000 0.658 13 V HN -0.241 7.846 8.190 -0.056 0.069 0.452 14 N N -4.333 114.425 118.700 0.097 0.000 2.118 14 N HA 0.042 4.839 4.740 0.095 0.000 0.226 14 N C -0.920 174.678 175.510 0.146 0.000 1.305 14 N CA -0.149 52.982 53.050 0.136 0.000 0.890 14 N CB 1.982 40.597 38.487 0.213 0.000 1.118 14 N HN -0.642 7.801 8.380 0.104 0.000 0.511 15 H N -1.040 118.023 119.070 -0.013 0.000 2.672 15 H HA -0.445 4.134 4.556 -0.107 -0.087 0.325 15 H C -2.089 173.132 175.328 -0.179 0.000 1.158 15 H CA 1.335 57.326 56.048 -0.094 0.000 1.134 15 H CB -2.125 27.582 29.762 -0.092 0.000 1.553 15 H HN 0.135 8.503 8.280 0.146 0.000 0.419 16 E N -2.970 117.085 120.200 -0.242 0.000 2.407 16 E HA 0.369 4.248 4.350 -0.785 0.000 0.279 16 E C -1.862 174.536 176.600 -0.337 0.000 1.012 16 E CA -2.230 53.898 56.400 -0.453 0.000 0.800 16 E CB 3.139 32.659 29.700 -0.299 0.000 1.276 16 E HN -0.758 7.580 8.360 -0.037 0.000 0.452 17 W N -1.156 120.076 121.300 -0.113 0.000 2.347 17 W HA -0.199 4.484 4.660 0.038 0.000 0.333 17 W C -0.783 175.633 176.519 -0.171 0.000 1.383 17 W CA 0.827 58.161 57.345 -0.018 0.000 1.283 17 W CB 0.387 29.908 29.460 0.102 0.000 1.253 17 W HN 0.273 8.011 8.180 -0.736 0.000 0.563 18 Y N 3.089 123.461 120.300 0.119 0.000 2.346 18 Y HA 0.246 4.748 4.550 -0.079 0.000 0.332 18 Y C -1.940 173.754 175.900 -0.344 0.000 0.985 18 Y CA -2.703 55.320 58.100 -0.129 0.000 1.112 18 Y CB 3.991 42.299 38.460 -0.253 0.000 1.170 18 Y HN -0.225 8.232 8.280 0.326 0.018 0.447 19 P HA -0.012 3.741 4.420 -1.112 0.000 0.263 19 P C -1.959 175.393 177.300 0.087 0.000 1.601 19 P CA 0.095 62.813 63.100 -0.636 0.000 1.161 19 P CB -0.426 30.904 31.700 -0.617 0.000 1.730 20 H N 3.973 123.018 119.070 -0.043 0.000 2.573 20 H HA 0.177 4.771 4.556 0.064 0.000 0.351 20 H C -1.252 174.186 175.328 0.184 0.000 1.163 20 H CA -1.351 54.737 56.048 0.068 0.000 1.205 20 H CB 2.316 32.101 29.762 0.039 0.000 1.605 20 H HN -0.369 8.007 8.280 0.159 0.000 0.525 21 Y N 1.136 121.494 120.300 0.096 0.000 2.511 21 Y HA -0.279 4.375 4.550 0.173 0.000 0.347 21 Y C -1.218 174.809 175.900 0.212 0.000 1.257 21 Y CA 1.761 59.945 58.100 0.139 0.000 1.469 21 Y CB 0.777 39.277 38.460 0.066 0.000 1.353 21 Y HN 0.308 8.713 8.280 0.209 0.000 0.617 22 F N 2.245 121.994 119.950 -0.335 0.000 2.615 22 F HA 0.253 4.839 4.527 0.099 0.000 0.312 22 F C -2.324 173.393 175.800 -0.138 0.000 1.119 22 F CA -0.838 57.139 58.000 -0.039 0.000 0.979 22 F CB 5.016 44.136 39.000 0.200 0.000 1.266 22 F HN -0.120 7.770 8.300 -0.682 0.000 0.444 23 V N 2.104 122.246 119.914 0.380 0.000 2.914 23 V HA 0.764 5.164 4.120 0.105 -0.218 0.314 23 V C -2.202 174.050 176.094 0.263 0.000 1.084 23 V CA -1.838 60.580 62.300 0.196 0.000 0.963 23 V CB 4.091 35.949 31.823 0.058 0.000 1.025 23 V HN 0.749 9.263 8.190 0.540 0.000 0.432 24 L N 4.673 125.921 121.223 0.042 0.000 2.404 24 L HA 0.662 5.040 4.340 0.063 0.000 0.272 24 L C -2.046 174.817 176.870 -0.011 0.000 0.980 24 L CA -1.803 53.005 54.840 -0.053 0.000 0.836 24 L CB 3.139 44.958 42.059 -0.399 0.000 1.238 24 L HN 0.917 9.146 8.230 -0.001 0.000 0.408 25 T N 2.249 116.854 114.554 0.086 0.000 2.943 25 T HA 0.435 4.798 4.350 0.021 0.000 0.284 25 T C 1.419 176.139 174.700 0.033 0.000 1.015 25 T CA -2.197 59.947 62.100 0.072 0.000 1.042 25 T CB 1.747 70.725 68.868 0.182 0.000 1.055 25 T HN 0.848 9.083 8.240 0.159 0.101 0.500 26 S N 2.730 118.442 115.700 0.020 0.000 2.421 26 S HA -0.397 4.066 4.470 -0.011 0.000 0.239 26 S C -0.675 173.932 174.600 0.012 0.000 1.054 26 S CA 2.949 61.153 58.200 0.007 0.000 1.035 26 S CB -0.300 62.909 63.200 0.015 0.000 0.840 26 S HN 0.561 8.884 8.310 0.021 0.000 0.475 27 S N -4.474 111.247 115.700 0.036 0.000 2.686 27 S HA 0.200 4.679 4.470 0.015 0.000 0.223 27 S C -1.896 172.730 174.600 0.044 0.000 0.885 27 S CA -0.179 58.039 58.200 0.030 0.000 1.115 27 S CB -0.003 63.212 63.200 0.025 0.000 1.459 27 S HN -0.159 8.152 8.310 0.060 0.034 0.444 28 K N -0.472 119.966 120.400 0.062 0.000 2.703 28 K HA 0.355 4.797 4.320 -0.022 -0.135 0.285 28 K C -2.860 173.783 176.600 0.071 0.000 1.014 28 K CA 0.189 56.497 56.287 0.036 0.000 0.858 28 K CB 4.733 37.278 32.500 0.076 0.000 1.467 28 K HN -0.300 7.906 8.250 0.061 0.080 0.383 29 I N 0.221 120.765 120.570 -0.042 0.000 2.418 29 I HA 0.343 4.660 4.170 0.245 0.000 0.287 29 I C -1.595 174.512 176.117 -0.017 0.000 1.008 29 I CA -1.057 60.319 61.300 0.127 0.000 1.104 29 I CB 1.695 39.835 38.000 0.234 0.000 1.264 29 I HN 0.500 8.501 8.210 -0.166 0.109 0.438 30 Y N 5.460 125.862 120.300 0.171 0.000 2.509 30 Y HA 0.720 5.396 4.550 -0.142 -0.211 0.341 30 Y C -0.513 175.376 175.900 -0.018 0.000 1.038 30 Y CA -2.422 55.674 58.100 -0.006 0.000 1.089 30 Y CB 3.551 41.986 38.460 -0.042 0.000 1.241 30 Y HN 0.074 8.679 8.280 0.541 0.000 0.468 31 Y N -4.968 115.290 120.300 -0.070 0.000 2.558 31 Y HA 0.305 4.600 4.550 -0.424 0.000 0.333 31 Y C -3.035 172.776 175.900 -0.147 0.000 1.125 31 Y CA -1.339 56.532 58.100 -0.383 0.000 1.039 31 Y CB 2.368 40.273 38.460 -0.925 0.000 1.331 31 Y HN 0.164 8.162 8.280 -0.470 0.000 0.456 32 S N 0.877 116.647 115.700 0.117 0.000 2.688 32 S HA 0.225 4.772 4.470 0.127 0.000 0.275 32 S C -1.143 173.534 174.600 0.128 0.000 1.175 32 S CA -1.651 56.623 58.200 0.122 0.000 0.818 32 S CB 2.665 65.912 63.200 0.077 0.000 1.157 32 S HN -0.306 8.056 8.310 0.086 0.000 0.482 33 E N 1.676 121.905 120.200 0.049 0.000 2.400 33 E HA -0.071 4.135 4.350 -0.240 0.000 0.195 33 E C -0.433 176.017 176.600 -0.251 0.000 1.012 33 E CA 0.319 56.642 56.400 -0.128 0.000 0.875 33 E CB 0.858 30.544 29.700 -0.022 0.000 0.859 33 E HN 0.243 8.631 8.360 0.046 0.000 0.498 34 E N -2.379 117.758 120.200 -0.104 0.000 6.165 34 E HA -0.203 4.101 4.350 -0.077 0.000 0.190 34 E C -1.340 175.194 176.600 -0.110 0.000 1.399 34 E CA 0.401 56.734 56.400 -0.111 0.000 1.382 34 E CB -0.381 29.227 29.700 -0.153 0.000 0.979 34 E HN 0.018 8.318 8.360 -0.036 0.038 0.311 35 T N 2.699 117.208 114.554 -0.075 0.000 2.715 35 T HA 0.018 4.332 4.350 -0.061 0.000 0.320 35 T C 0.968 175.630 174.700 -0.062 0.000 1.046 35 T CA -0.169 61.895 62.100 -0.061 0.000 0.983 35 T CB 0.618 69.461 68.868 -0.043 0.000 1.183 35 T HN -0.207 7.996 8.240 -0.062 0.000 0.522 36 S N -0.813 114.858 115.700 -0.047 0.000 2.582 36 S HA -0.004 4.437 4.470 -0.049 0.000 0.249 36 S C -0.908 173.669 174.600 -0.038 0.000 1.072 36 S CA 0.141 58.315 58.200 -0.042 0.000 1.115 36 S CB -0.027 63.154 63.200 -0.032 0.000 0.790 36 S HN -0.049 8.236 8.310 -0.040 0.000 0.459 37 S N 1.820 117.494 115.700 -0.043 0.000 2.422 37 S HA 0.061 4.513 4.470 -0.032 0.000 0.308 37 S C -1.349 173.225 174.600 -0.043 0.000 1.097 37 S CA -0.179 57.998 58.200 -0.038 0.000 1.099 37 S CB 0.461 63.639 63.200 -0.035 0.000 0.976 37 S HN -0.357 7.826 8.310 -0.051 0.096 0.471 38 D N 7.784 128.162 120.400 -0.036 0.000 2.634 38 D HA 0.065 4.681 4.640 -0.040 0.000 0.236 38 D C -1.290 174.994 176.300 -0.027 0.000 1.323 38 D CA 0.850 54.828 54.000 -0.036 0.000 0.884 38 D CB 0.524 41.299 40.800 -0.041 0.000 1.496 38 D HN 0.323 8.675 8.370 -0.030 0.000 0.525 39 Q N -0.130 119.656 119.800 -0.023 0.000 2.481 39 Q HA -0.338 3.992 4.340 -0.016 0.000 0.272 39 Q C -0.582 175.408 176.000 -0.016 0.000 1.157 39 Q CA 1.035 56.827 55.803 -0.018 0.000 0.935 39 Q CB -0.512 28.217 28.738 -0.015 0.000 1.338 39 Q HN 0.316 8.571 8.270 -0.025 0.000 0.494 40 G N -1.322 107.467 108.800 -0.017 0.000 3.541 40 G HA2 0.104 4.055 3.960 -0.014 0.000 0.253 40 G HA3 0.104 4.054 3.960 -0.016 0.000 0.253 40 G C -0.978 173.914 174.900 -0.013 0.000 1.017 40 G CA -0.302 44.789 45.100 -0.015 0.000 1.832 40 G HN 0.406 8.662 8.290 -0.020 0.023 0.649 41 N N -0.307 118.385 118.700 -0.012 0.000 2.571 41 N HA 0.181 4.915 4.740 -0.011 0.000 0.298 41 N C -0.856 174.648 175.510 -0.010 0.000 1.671 41 N CA 0.225 53.268 53.050 -0.011 0.000 0.900 41 N CB 0.840 39.320 38.487 -0.012 0.000 1.365 41 N HN -0.445 7.854 8.380 -0.012 0.074 0.493 42 E N -2.800 117.395 120.200 -0.010 0.000 3.729 42 E HA 0.207 4.551 4.350 -0.010 0.000 0.195 42 E C -1.397 175.199 176.600 -0.008 0.000 1.005 42 E CA 0.040 56.435 56.400 -0.009 0.000 1.356 42 E CB -0.081 29.614 29.700 -0.008 0.000 1.138 42 E HN -0.155 8.200 8.360 -0.010 0.000 0.450 43 D N 0.744 121.140 120.400 -0.008 0.000 2.411 43 D HA 0.057 4.693 4.640 -0.007 0.000 0.239 43 D C -1.158 175.138 176.300 -0.007 0.000 1.307 43 D CA 0.784 54.780 54.000 -0.007 0.000 0.930 43 D CB 0.579 41.375 40.800 -0.007 0.000 1.395 43 D HN -0.401 7.964 8.370 -0.009 0.000 0.536 44 E N 2.696 122.892 120.200 -0.007 0.000 2.191 44 E HA 0.193 4.538 4.350 -0.007 0.000 0.278 44 E C -0.193 176.403 176.600 -0.006 0.000 0.972 44 E CA -0.828 55.568 56.400 -0.007 0.000 0.804 44 E CB 1.143 30.838 29.700 -0.008 0.000 1.110 44 E HN -0.005 8.351 8.360 -0.007 0.000 0.394 45 E N 2.927 123.124 120.200 -0.006 0.000 2.003 45 E HA -0.026 4.321 4.350 -0.005 0.000 0.279 45 E C -0.738 175.860 176.600 -0.005 0.000 1.132 45 E CA 0.102 56.500 56.400 -0.005 0.000 0.888 45 E CB -0.249 29.448 29.700 -0.004 0.000 1.056 45 E HN 0.149 8.506 8.360 -0.006 0.000 0.399 46 E N 3.930 124.127 120.200 -0.005 0.000 2.408 46 E HA 0.379 4.726 4.350 -0.004 0.000 0.275 46 E C -1.909 174.688 176.600 -0.004 0.000 0.935 46 E CA -2.433 53.965 56.400 -0.005 0.000 0.775 46 E CB 1.834 31.531 29.700 -0.005 0.000 1.277 46 E HN -0.172 8.185 8.360 -0.005 0.000 0.455 47 P HA 0.018 4.436 4.420 -0.003 0.000 0.235 47 P C -0.787 176.511 177.300 -0.003 0.000 1.720 47 P CA -0.160 62.938 63.100 -0.003 0.000 1.003 47 P CB -1.492 30.206 31.700 -0.003 0.000 1.968 48 K N 1.076 121.474 120.400 -0.004 0.000 7.487 48 K HA -0.380 3.938 4.320 -0.004 0.000 0.616 48 K C -1.047 175.551 176.600 -0.005 0.000 2.591 48 K CA 1.026 57.311 56.287 -0.004 0.000 1.991 48 K CB -0.298 32.201 32.500 -0.003 0.000 2.106 48 K HN 0.227 8.407 8.250 -0.004 0.068 0.261 49 E N 2.715 122.912 120.200 -0.005 0.000 2.345 49 E HA 0.082 4.428 4.350 -0.007 0.000 0.259 49 E C -1.103 175.493 176.600 -0.006 0.000 1.117 49 E CA -0.167 56.229 56.400 -0.007 0.000 0.913 49 E CB 1.275 30.970 29.700 -0.008 0.000 1.057 49 E HN 0.165 8.522 8.360 -0.005 0.000 0.432 50 A N 1.398 124.214 122.820 -0.007 0.000 2.408 50 A HA 0.331 4.647 4.320 -0.005 0.000 0.295 50 A C -0.790 176.789 177.584 -0.008 0.000 1.040 50 A CA -0.305 51.728 52.037 -0.006 0.000 0.707 50 A CB 1.544 20.541 19.000 -0.005 0.000 1.235 50 A HN 0.184 8.329 8.150 -0.008 0.000 0.418 51 S N 2.212 117.907 115.700 -0.008 0.000 2.565 51 S HA 0.175 4.638 4.470 -0.012 0.000 0.290 51 S C 0.053 174.648 174.600 -0.007 0.000 1.150 51 S CA -0.331 57.864 58.200 -0.010 0.000 1.058 51 S CB 0.928 64.122 63.200 -0.011 0.000 1.032 51 S HN 0.095 8.401 8.310 -0.006 0.000 0.510 52 G N 2.137 110.933 108.800 -0.008 0.000 2.583 52 G HA2 0.125 4.083 3.960 -0.004 0.000 0.280 52 G HA3 0.125 4.082 3.960 -0.006 0.000 0.280 52 G C -1.019 173.879 174.900 -0.003 0.000 1.376 52 G CA -0.299 44.798 45.100 -0.005 0.000 1.043 52 G HN 0.191 8.474 8.290 -0.010 0.000 0.538 53 S N -0.652 115.047 115.700 -0.001 0.000 2.602 53 S HA 0.040 4.511 4.470 0.003 0.000 0.246 53 S C -1.324 173.277 174.600 0.002 0.000 1.009 53 S CA 0.548 58.749 58.200 0.001 0.000 1.052 53 S CB 0.476 63.678 63.200 0.002 0.000 0.778 53 S HN -0.020 8.289 8.310 -0.002 0.000 0.455 54 T N 0.409 114.963 114.554 -0.001 0.000 3.237 54 T HA 0.146 4.497 4.350 0.003 0.000 0.319 54 T C -1.586 173.110 174.700 -0.006 0.000 1.037 54 T CA -0.061 62.038 62.100 -0.001 0.000 1.048 54 T CB 0.271 69.138 68.868 -0.002 0.000 1.081 54 T HN -0.516 7.623 8.240 -0.003 0.099 0.455 55 E N 4.233 124.431 120.200 -0.003 0.000 2.442 55 E HA 0.331 4.669 4.350 -0.019 0.000 0.278 55 E C -1.505 175.094 176.600 -0.002 0.000 1.082 55 E CA -0.315 56.076 56.400 -0.014 0.000 0.861 55 E CB 1.800 31.482 29.700 -0.030 0.000 1.462 55 E HN 0.208 8.571 8.360 0.005 0.000 0.458 56 L N -0.574 120.640 121.223 -0.015 0.000 2.279 56 L HA 0.340 4.705 4.340 0.041 0.000 0.262 56 L C -1.111 175.786 176.870 0.046 0.000 1.019 56 L CA 0.018 54.868 54.840 0.018 0.000 0.823 56 L CB 0.865 42.929 42.059 0.009 0.000 1.358 56 L HN 0.012 8.214 8.230 -0.047 0.000 0.432 57 H N 0.455 119.527 119.070 0.003 0.000 3.726 57 H HA 0.156 4.715 4.556 0.005 0.000 0.461 57 H C -1.060 174.271 175.328 0.006 0.000 1.716 57 H CA -0.094 55.957 56.048 0.004 0.000 1.671 57 H CB 0.262 30.027 29.762 0.004 0.000 2.489 57 H HN 0.429 8.786 8.280 0.128 0.000 0.539 58 S N 2.601 118.404 115.700 0.171 0.000 2.719 58 S HA 0.403 4.906 4.470 0.055 0.000 0.285 58 S C -0.921 173.716 174.600 0.062 0.000 1.137 58 S CA -0.563 57.686 58.200 0.082 0.000 1.012 58 S CB 0.745 63.982 63.200 0.061 0.000 1.134 58 S HN 0.042 8.460 8.310 0.181 0.000 0.544 59 S N 0.026 115.748 115.700 0.036 0.000 2.625 59 S HA 0.209 4.703 4.470 0.039 0.000 0.271 59 S C -0.999 173.627 174.600 0.042 0.000 1.161 59 S CA -0.335 57.882 58.200 0.028 0.000 0.820 59 S CB 1.537 64.734 63.200 -0.005 0.000 1.137 59 S HN -0.076 8.255 8.310 0.035 0.000 0.470 60 L N -2.176 119.076 121.223 0.048 0.000 4.610 60 L HA -0.299 4.074 4.340 0.055 0.000 0.397 60 L C -0.192 176.750 176.870 0.121 0.000 0.806 60 L CA 1.661 56.543 54.840 0.070 0.000 2.169 60 L CB -0.241 41.858 42.059 0.067 0.000 1.402 60 L HN 0.145 8.398 8.230 0.038 0.000 0.603 61 E N -2.433 117.830 120.200 0.104 0.000 2.250 61 E HA -0.118 4.333 4.350 0.168 0.000 0.192 61 E C 1.368 178.047 176.600 0.131 0.000 0.986 61 E CA 1.308 57.780 56.400 0.121 0.000 0.849 61 E CB -0.241 29.498 29.700 0.065 0.000 0.797 61 E HN 0.132 8.431 8.360 0.078 0.107 0.482 62 V N 0.432 120.403 119.914 0.095 0.000 2.453 62 V HA -0.265 3.902 4.120 0.077 0.000 0.247 62 V C 1.733 177.876 176.094 0.081 0.000 1.048 62 V CA 2.750 65.097 62.300 0.079 0.000 1.049 62 V CB -0.436 31.422 31.823 0.057 0.000 0.672 62 V HN -0.137 8.102 8.190 0.081 0.000 0.457 63 L N -2.151 119.116 121.223 0.073 0.000 2.362 63 L HA -0.205 4.143 4.340 0.014 0.000 0.219 63 L C 1.354 178.238 176.870 0.023 0.000 1.134 63 L CA 2.185 57.042 54.840 0.028 0.000 0.807 63 L CB -0.538 41.517 42.059 -0.007 0.000 0.927 63 L HN -0.269 8.007 8.230 0.076 0.000 0.447 64 F N -2.057 117.896 119.950 0.006 0.000 2.676 64 F HA -0.053 4.477 4.527 0.005 0.000 0.300 64 F C -0.668 175.135 175.800 0.005 0.000 1.160 64 F CA 0.132 58.135 58.000 0.005 0.000 1.401 64 F CB -0.368 38.636 39.000 0.005 0.000 1.037 64 F HN -0.839 7.430 8.300 0.245 0.178 0.522 65 Q N -2.742 117.162 119.800 0.174 0.000 1.986 65 Q HA 0.146 4.565 4.340 0.132 0.000 0.225 65 Q C -0.913 175.123 176.000 0.060 0.000 0.836 65 Q CA -0.267 55.606 55.803 0.116 0.000 1.008 65 Q CB 1.365 30.160 28.738 0.095 0.000 1.253 65 Q HN -0.567 7.651 8.270 0.119 0.124 0.415 66 G N 1.142 109.964 108.800 0.037 0.000 2.613 66 G HA2 0.340 4.311 3.960 0.019 0.000 0.218 66 G HA3 0.340 4.304 3.960 0.006 0.000 0.218 66 G C -2.169 172.732 174.900 0.001 0.000 1.508 66 G CA 0.046 45.154 45.100 0.014 0.000 0.788 66 G HN -0.484 7.825 8.290 0.032 0.000 0.603 67 P HA -0.188 4.222 4.420 -0.016 0.000 0.258 67 P C -1.156 176.136 177.300 -0.013 0.000 1.563 67 P CA -0.293 62.792 63.100 -0.025 0.000 1.241 67 P CB -1.804 29.863 31.700 -0.054 0.000 1.811 68 N N 2.063 120.765 118.700 0.004 0.000 2.525 68 N HA -0.253 4.497 4.740 0.017 0.000 0.283 68 N C -1.938 173.589 175.510 0.029 0.000 1.259 68 N CA 0.187 53.246 53.050 0.015 0.000 0.689 68 N CB 0.073 38.569 38.487 0.015 0.000 0.899 68 N HN -0.054 8.312 8.380 0.004 0.017 0.541 69 P HA 0.024 4.496 4.420 0.087 0.000 0.253 69 P C -0.957 176.375 177.300 0.053 0.000 1.260 69 P CA 0.424 63.560 63.100 0.060 0.000 0.800 69 P CB 0.361 32.093 31.700 0.054 0.000 1.162 70 A N -1.905 120.939 122.820 0.041 0.000 2.640 70 A HA 0.142 4.481 4.320 0.033 0.000 0.282 70 A C -0.787 176.823 177.584 0.043 0.000 1.357 70 A CA -0.370 51.688 52.037 0.036 0.000 0.946 70 A CB -0.936 18.080 19.000 0.026 0.000 1.065 70 A HN 0.059 8.132 8.150 0.036 0.098 0.541 71 I N -3.492 117.110 120.570 0.054 0.000 3.941 71 I HA -0.050 4.148 4.170 0.047 0.000 0.321 71 I C 0.602 176.755 176.117 0.061 0.000 1.284 71 I CA 0.890 62.224 61.300 0.057 0.000 1.226 71 I CB 0.399 38.435 38.000 0.062 0.000 1.045 71 I HN -0.251 7.895 8.210 0.064 0.103 0.420 72 L N 0.056 121.317 121.223 0.064 0.000 2.688 72 L HA -0.052 4.320 4.340 0.053 0.000 0.234 72 L C -0.625 176.262 176.870 0.028 0.000 1.192 72 L CA 0.399 55.269 54.840 0.049 0.000 0.984 72 L CB 0.012 42.098 42.059 0.045 0.000 1.232 72 L HN -0.421 7.849 8.230 0.066 0.000 0.465 73 E N -2.072 118.145 120.200 0.028 0.000 3.428 73 E HA 0.212 4.571 4.350 0.015 0.000 0.286 73 E C -1.996 174.616 176.600 0.021 0.000 1.204 73 E CA -2.306 54.105 56.400 0.019 0.000 1.015 73 E CB 0.132 29.841 29.700 0.016 0.000 1.370 73 E HN -0.426 7.838 8.360 0.035 0.117 0.391 74 P HA 0.042 4.476 4.420 0.024 0.000 0.237 74 P C -1.197 176.113 177.300 0.016 0.000 1.701 74 P CA 0.547 63.660 63.100 0.020 0.000 0.955 74 P CB -1.015 30.697 31.700 0.019 0.000 1.937 75 E N -0.187 120.023 120.200 0.016 0.000 2.256 75 E HA 0.003 4.360 4.350 0.011 0.000 0.198 75 E C 0.217 176.826 176.600 0.015 0.000 0.908 75 E CA 0.638 57.046 56.400 0.013 0.000 0.915 75 E CB 1.539 31.245 29.700 0.010 0.000 0.890 75 E HN 0.496 8.789 8.360 0.018 0.078 0.484 76 R N -1.482 119.030 120.500 0.020 0.000 2.561 76 R HA 0.220 4.575 4.340 0.025 0.000 0.266 76 R C -2.165 174.159 176.300 0.040 0.000 1.091 76 R CA -0.299 55.816 56.100 0.026 0.000 0.927 76 R CB 3.053 33.365 30.300 0.021 0.000 1.240 76 R HN -0.272 8.011 8.270 0.021 0.000 0.449 77 E N 0.967 121.202 120.200 0.058 0.000 2.210 77 E HA 0.229 4.638 4.350 0.097 0.000 0.266 77 E C -0.516 176.194 176.600 0.185 0.000 0.883 77 E CA -0.800 55.663 56.400 0.105 0.000 0.761 77 E CB 1.451 31.205 29.700 0.089 0.000 1.156 77 E HN 0.178 8.567 8.360 0.049 0.000 0.412 78 H N -1.521 117.547 119.070 -0.003 0.000 2.839 78 H HA -0.365 4.187 4.556 -0.006 0.000 0.298 78 H C -1.800 173.522 175.328 -0.009 0.000 1.224 78 H CA 1.074 57.118 56.048 -0.006 0.000 1.144 78 H CB -1.376 28.382 29.762 -0.006 0.000 1.372 78 H HN 0.406 8.776 8.280 0.149 0.000 0.408 79 L N -1.670 119.582 121.223 0.048 0.000 2.183 79 L HA 0.253 4.609 4.340 0.026 0.000 0.253 79 L C -0.063 176.799 176.870 -0.015 0.000 1.048 79 L CA -1.430 53.423 54.840 0.021 0.000 0.890 79 L CB 2.128 44.203 42.059 0.027 0.000 1.476 79 L HN -0.806 7.433 8.230 0.034 0.011 0.455 80 D N 1.425 121.814 120.400 -0.018 0.000 2.598 80 D HA -0.086 4.518 4.640 -0.060 0.000 0.231 80 D C -0.850 175.432 176.300 -0.030 0.000 1.127 80 D CA 1.143 55.120 54.000 -0.038 0.000 1.126 80 D CB -0.955 39.824 40.800 -0.034 0.000 1.124 80 D HN 0.212 8.578 8.370 -0.006 0.000 0.485 81 E N 0.497 120.678 120.200 -0.032 0.000 2.130 81 E HA 0.035 4.375 4.350 -0.016 0.000 0.284 81 E C 0.128 176.710 176.600 -0.029 0.000 1.018 81 E CA -0.498 55.888 56.400 -0.023 0.000 0.817 81 E CB 0.173 29.863 29.700 -0.017 0.000 1.078 81 E HN -0.107 8.186 8.360 -0.039 0.044 0.396 82 N N 4.634 123.320 118.700 -0.024 0.000 2.740 82 N HA -0.341 4.387 4.740 -0.020 0.000 0.248 82 N C 0.064 175.553 175.510 -0.035 0.000 1.062 82 N CA 0.346 53.382 53.050 -0.024 0.000 0.704 82 N CB -0.264 38.211 38.487 -0.020 0.000 0.968 82 N HN 0.666 9.034 8.380 -0.019 0.000 0.547 83 S N 0.673 116.346 115.700 -0.045 0.000 2.336 83 S HA 0.019 4.445 4.470 -0.074 0.000 0.216 83 S C -0.940 173.627 174.600 -0.054 0.000 1.032 83 S CA 2.901 61.060 58.200 -0.068 0.000 0.973 83 S CB 0.055 63.197 63.200 -0.097 0.000 0.888 83 S HN 0.175 8.452 8.310 -0.040 0.009 0.455 84 P HA 0.113 4.519 4.420 -0.022 0.000 0.220 84 P C -1.481 175.809 177.300 -0.018 0.000 1.778 84 P CA 0.392 63.478 63.100 -0.022 0.000 0.912 84 P CB -1.415 30.279 31.700 -0.011 0.000 1.861 85 L N -3.246 117.964 121.223 -0.021 0.000 2.126 85 L HA 0.201 4.533 4.340 -0.015 0.000 0.236 85 L C 0.315 177.173 176.870 -0.019 0.000 1.151 85 L CA 0.616 55.446 54.840 -0.017 0.000 1.286 85 L CB 1.904 43.954 42.059 -0.015 0.000 2.572 85 L HN -0.154 7.967 8.230 -0.027 0.093 0.535 86 G N -1.362 107.424 108.800 -0.022 0.000 4.291 86 G HA2 0.105 4.052 3.960 -0.020 0.000 0.304 86 G HA3 0.105 4.052 3.960 -0.022 0.000 0.304 86 G C -0.900 173.985 174.900 -0.024 0.000 1.264 86 G CA 0.299 45.386 45.100 -0.022 0.000 1.039 86 G HN -0.472 7.802 8.290 -0.026 0.000 0.578 87 D N -0.972 119.415 120.400 -0.023 0.000 1.664 87 D HA -0.039 4.593 4.640 -0.013 0.000 0.621 87 D C -0.212 176.081 176.300 -0.012 0.000 0.872 87 D CA 0.177 54.167 54.000 -0.017 0.000 1.120 87 D CB 1.733 42.517 40.800 -0.027 0.000 1.606 87 D HN -0.348 7.937 8.370 -0.022 0.071 0.511 88 L N 0.660 121.873 121.223 -0.017 0.000 3.291 88 L HA -0.321 4.012 4.340 -0.011 0.000 0.659 88 L C -1.080 175.788 176.870 -0.003 0.000 1.042 88 L CA 0.809 55.643 54.840 -0.011 0.000 1.256 88 L CB -0.716 41.337 42.059 -0.011 0.000 1.596 88 L HN -0.321 7.895 8.230 -0.023 0.000 0.819 89 L N -3.164 118.062 121.223 0.005 0.000 2.455 89 L HA 0.045 4.405 4.340 0.033 0.000 0.272 89 L C -0.024 176.838 176.870 -0.014 0.000 1.174 89 L CA 0.274 55.134 54.840 0.033 0.000 0.869 89 L CB 0.140 42.288 42.059 0.147 0.000 1.130 89 L HN -0.138 8.093 8.230 0.001 0.000 0.474 90 R N 3.121 123.582 120.500 -0.065 0.000 2.146 90 R HA 0.179 4.480 4.340 -0.065 0.000 0.206 90 R C 0.564 176.704 176.300 -0.266 0.000 1.049 90 R CA 0.018 56.053 56.100 -0.109 0.000 1.029 90 R CB 0.970 31.238 30.300 -0.053 0.000 0.949 90 R HN 0.619 8.855 8.270 -0.057 0.000 0.471 91 G N -3.775 104.680 108.800 -0.576 0.000 2.620 91 G HA2 0.278 3.870 3.960 -0.613 0.000 0.301 91 G HA3 0.278 2.785 3.960 -2.421 0.000 0.301 91 G C -2.904 171.484 174.900 -0.854 0.000 1.347 91 G CA -0.625 43.827 45.100 -1.080 0.000 0.971 91 G HN -0.302 7.704 8.290 -0.473 0.000 0.488 92 V N 1.949 121.504 119.914 -0.598 0.000 3.049 92 V HA 1.063 4.900 4.120 -0.827 -0.213 0.309 92 V C -2.126 173.775 176.094 -0.323 0.000 1.148 92 V CA -2.148 59.791 62.300 -0.603 0.000 0.990 92 V CB 2.674 34.133 31.823 -0.607 0.000 1.039 92 V HN 0.189 8.106 8.190 -0.456 0.000 0.430 93 L N 2.718 123.763 121.223 -0.296 0.000 2.765 93 L HA 0.419 4.692 4.340 -0.113 0.000 0.263 93 L C -2.259 174.547 176.870 -0.106 0.000 1.068 93 L CA -0.780 53.988 54.840 -0.120 0.000 0.903 93 L CB 4.392 46.456 42.059 0.008 0.000 1.512 93 L HN 0.275 8.224 8.230 -0.469 0.000 0.404 94 D N 1.501 121.873 120.400 -0.046 0.000 2.329 94 D HA 0.186 4.806 4.640 -0.034 0.000 0.232 94 D C -0.666 175.637 176.300 0.007 0.000 1.088 94 D CA 0.321 54.307 54.000 -0.023 0.000 0.835 94 D CB 0.524 41.316 40.800 -0.013 0.000 1.078 94 D HN 0.296 8.645 8.370 -0.035 0.000 0.495 95 V N 3.694 123.615 119.914 0.011 0.000 2.788 95 V HA 0.099 4.241 4.120 0.037 0.000 0.251 95 V C -1.026 175.078 176.094 0.017 0.000 1.068 95 V CA 1.058 63.371 62.300 0.021 0.000 1.090 95 V CB 0.378 32.208 31.823 0.010 0.000 0.710 95 V HN 0.327 8.518 8.190 0.003 0.000 0.467 96 P HA 0.091 4.517 4.420 0.009 0.000 0.220 96 P C -1.776 175.534 177.300 0.017 0.000 1.793 96 P CA -0.423 62.684 63.100 0.011 0.000 0.917 96 P CB -2.181 29.524 31.700 0.008 0.000 1.755 97 A N 0.397 123.232 122.820 0.024 0.000 2.716 97 A HA 0.071 4.408 4.320 0.028 0.000 0.206 97 A C -1.564 176.045 177.584 0.042 0.000 1.811 97 A CA 0.327 52.382 52.037 0.030 0.000 1.537 97 A CB 0.058 19.074 19.000 0.026 0.000 0.975 97 A HN -0.167 7.904 8.150 0.026 0.095 0.698 98 C N -2.182 117.146 119.300 0.047 0.000 3.213 98 C HA 0.711 5.213 4.460 0.069 0.000 0.319 98 C C -1.820 173.209 174.990 0.064 0.000 1.386 98 C CA -2.623 56.433 59.018 0.064 0.000 1.494 98 C CB 3.440 31.224 27.740 0.075 0.000 1.905 98 C HN -0.603 7.651 8.230 0.040 0.000 0.456 99 Q N 0.318 120.166 119.800 0.080 0.000 2.294 99 Q HA 0.260 4.639 4.340 0.065 0.000 0.264 99 Q C -1.632 174.430 176.000 0.103 0.000 0.992 99 Q CA -1.544 54.306 55.803 0.078 0.000 0.747 99 Q CB 1.912 30.691 28.738 0.069 0.000 1.262 99 Q HN 0.360 8.566 8.270 0.093 0.120 0.452 100 I N 4.964 125.599 120.570 0.109 0.000 2.823 100 I HA -0.030 4.263 4.170 0.206 0.000 0.290 100 I C 0.075 176.277 176.117 0.140 0.000 1.091 100 I CA -1.542 59.854 61.300 0.160 0.000 1.365 100 I CB -0.028 38.062 38.000 0.151 0.000 1.427 100 I HN 0.313 8.573 8.210 0.083 0.000 0.583 101 A N 5.865 128.796 122.820 0.185 0.000 2.768 101 A HA 0.364 4.751 4.320 0.112 0.000 0.298 101 A C -1.294 176.398 177.584 0.179 0.000 1.159 101 A CA -0.689 51.435 52.037 0.144 0.000 0.783 101 A CB 1.682 20.751 19.000 0.114 0.000 1.333 101 A HN 0.274 8.582 8.150 0.263 0.000 0.412 102 I N 2.461 123.131 120.570 0.167 0.000 2.775 102 I HA -0.280 4.067 4.170 0.295 0.000 0.290 102 I C -0.356 175.842 176.117 0.135 0.000 1.203 102 I CA 1.149 62.560 61.300 0.185 0.000 1.433 102 I CB 0.329 38.401 38.000 0.120 0.000 1.354 102 I HN 0.136 8.421 8.210 0.126 0.000 0.579 103 R N 7.368 127.949 120.500 0.135 0.000 2.422 103 R HA 0.425 4.807 4.340 0.070 0.000 0.307 103 R C -1.908 174.423 176.300 0.053 0.000 1.004 103 R CA -3.203 52.945 56.100 0.080 0.000 0.882 103 R CB 2.124 32.466 30.300 0.070 0.000 1.164 103 R HN 0.005 8.281 8.270 0.175 0.099 0.489 104 P HA 0.231 4.770 4.420 0.006 -0.115 0.258 104 P C -1.004 176.240 177.300 -0.093 0.000 1.403 104 P CA 0.141 63.234 63.100 -0.011 0.000 0.826 104 P CB -0.001 31.707 31.700 0.014 0.000 1.414 105 E N -3.043 117.114 120.200 -0.070 0.000 2.931 105 E HA 0.061 4.330 4.350 -0.135 0.000 0.327 105 E C -0.151 176.434 176.600 -0.026 0.000 1.078 105 E CA -0.072 56.281 56.400 -0.078 0.000 0.974 105 E CB -0.285 29.384 29.700 -0.052 0.000 1.338 105 E HN -0.659 7.550 8.360 -0.032 0.132 0.395 106 G N 1.278 110.061 108.800 -0.029 0.000 2.879 106 G HA2 -0.185 3.830 3.960 0.093 0.000 0.200 106 G HA3 -0.185 3.841 3.960 0.070 -0.025 0.200 106 G C -0.998 173.985 174.900 0.137 0.000 1.437 106 G CA 1.087 46.231 45.100 0.073 0.000 0.835 106 G HN 0.226 8.458 8.290 -0.096 0.000 0.640 107 K N -3.040 117.500 120.400 0.233 0.000 2.818 107 K HA 0.065 4.448 4.320 0.106 0.000 0.287 107 K C -2.059 174.733 176.600 0.321 0.000 1.061 107 K CA -0.628 55.784 56.287 0.207 0.000 0.858 107 K CB 0.897 33.486 32.500 0.148 0.000 1.456 107 K HN -0.625 7.781 8.250 0.260 0.000 0.364 108 N N 0.821 119.622 118.700 0.169 0.000 2.708 108 N HA -0.409 4.379 4.740 0.081 0.000 0.255 108 N C -1.227 174.397 175.510 0.189 0.000 1.046 108 N CA 1.155 54.307 53.050 0.170 0.000 0.715 108 N CB -1.767 36.815 38.487 0.158 0.000 0.895 108 N HN 0.597 9.033 8.380 0.092 0.000 0.545 109 N N -3.319 115.420 118.700 0.065 0.000 2.708 109 N HA -0.362 4.348 4.740 -0.049 0.000 0.255 109 N C -1.420 174.030 175.510 -0.100 0.000 1.046 109 N CA 1.005 54.045 53.050 -0.016 0.000 0.715 109 N CB -0.550 37.934 38.487 -0.004 0.000 0.895 109 N HN 0.171 8.577 8.380 0.044 0.000 0.545 110 R N -1.606 118.805 120.500 -0.149 0.000 2.921 110 R HA 0.289 4.396 4.340 -0.389 0.000 0.269 110 R C -0.976 175.133 176.300 -0.318 0.000 1.696 110 R CA -0.590 55.304 56.100 -0.344 0.000 1.161 110 R CB 0.863 30.774 30.300 -0.648 0.000 1.337 110 R HN -0.053 8.166 8.270 -0.084 0.000 0.496 111 L N -2.094 118.869 121.223 -0.434 0.000 2.270 111 L HA 0.125 4.272 4.340 -0.321 0.000 0.210 111 L C -0.520 176.040 176.870 -0.516 0.000 1.104 111 L CA 2.231 56.758 54.840 -0.521 0.000 0.804 111 L CB 0.158 41.768 42.059 -0.748 0.000 0.937 111 L HN -0.010 7.934 8.230 -0.476 0.000 0.450 112 F N -1.278 118.568 119.950 -0.173 0.000 2.303 112 F HA 0.212 4.690 4.527 -0.082 0.000 0.368 112 F C -1.334 174.346 175.800 -0.200 0.000 1.105 112 F CA -1.357 56.555 58.000 -0.145 0.000 1.153 112 F CB -1.090 37.823 39.000 -0.145 0.000 1.362 112 F HN -0.741 7.262 8.300 -0.495 0.000 0.511 113 V N 0.725 120.652 119.914 0.022 0.000 2.697 113 V HA 0.270 4.435 4.120 -0.127 -0.121 0.300 113 V C -1.651 174.481 176.094 0.063 0.000 1.115 113 V CA -1.001 61.250 62.300 -0.082 0.000 0.912 113 V CB 3.257 34.925 31.823 -0.257 0.000 1.024 113 V HN 0.094 8.328 8.190 0.074 0.000 0.431 114 F N 5.284 125.233 119.950 -0.002 0.000 2.411 114 F HA 0.626 5.379 4.527 0.041 -0.202 0.352 114 F C -1.712 174.124 175.800 0.060 0.000 1.123 114 F CA -3.240 54.781 58.000 0.034 0.000 1.044 114 F CB 1.454 40.475 39.000 0.034 0.000 1.135 114 F HN 0.655 8.864 8.300 -0.152 0.000 0.461 115 S N 2.945 118.701 115.700 0.092 0.000 2.499 115 S HA 0.436 5.012 4.470 -0.039 -0.129 0.279 115 S C -0.591 174.091 174.600 0.137 0.000 1.219 115 S CA -1.812 56.422 58.200 0.057 0.000 1.062 115 S CB 1.035 64.285 63.200 0.084 0.000 0.978 115 S HN 0.369 8.699 8.310 0.154 0.072 0.489 116 I N 6.120 126.762 120.570 0.121 0.000 2.783 116 I HA 0.240 4.639 4.170 0.188 -0.116 0.312 116 I C -0.827 175.375 176.117 0.142 0.000 0.988 116 I CA -0.847 60.550 61.300 0.160 0.000 1.182 116 I CB 2.259 40.361 38.000 0.170 0.000 1.368 116 I HN 0.580 8.697 8.210 0.062 0.131 0.511 117 S N 1.933 117.716 115.700 0.138 0.000 2.586 117 S HA 0.087 4.660 4.470 0.172 0.000 0.296 117 S C -1.492 173.181 174.600 0.121 0.000 1.120 117 S CA -0.242 58.043 58.200 0.142 0.000 0.927 117 S CB 1.753 65.029 63.200 0.128 0.000 1.114 117 S HN 0.187 8.577 8.310 0.134 0.000 0.453 118 M N 3.504 123.183 119.600 0.131 0.000 2.180 118 M HA 0.274 4.806 4.480 0.087 0.000 0.350 118 M C -0.914 175.446 176.300 0.100 0.000 1.125 118 M CA -2.538 52.825 55.300 0.104 0.000 1.031 118 M CB 0.730 33.387 32.600 0.095 0.000 1.623 118 M HN 0.180 8.569 8.290 0.165 0.000 0.451 119 P HA 0.264 4.724 4.420 0.066 0.000 0.226 119 P C -1.153 176.181 177.300 0.058 0.000 1.758 119 P CA -0.257 62.881 63.100 0.063 0.000 0.896 119 P CB -1.125 30.606 31.700 0.050 0.000 1.784 120 S N -1.852 113.890 115.700 0.070 0.000 3.750 120 S HA -0.030 4.473 4.470 0.056 0.000 0.117 120 S C -1.002 173.644 174.600 0.077 0.000 0.847 120 S CA 1.120 59.357 58.200 0.062 0.000 0.850 120 S CB 0.846 64.074 63.200 0.048 0.000 1.149 120 S HN -0.156 8.109 8.310 0.087 0.097 0.694 121 V N 0.323 120.304 119.914 0.111 0.000 3.141 121 V HA 0.285 4.472 4.120 0.112 0.000 0.225 121 V C -1.185 175.031 176.094 0.202 0.000 1.352 121 V CA -0.174 62.215 62.300 0.148 0.000 1.316 121 V CB 1.632 33.556 31.823 0.168 0.000 1.126 121 V HN -0.013 8.247 8.190 0.117 0.000 0.493 122 A N -1.327 121.623 122.820 0.216 0.000 2.130 122 A HA 0.041 4.406 4.320 0.075 0.000 0.228 122 A C -0.953 176.641 177.584 0.016 0.000 2.820 122 A CA 0.455 52.575 52.037 0.138 0.000 1.926 122 A CB 0.045 19.174 19.000 0.215 0.000 0.309 122 A HN -0.147 8.125 8.150 0.203 0.000 0.825 123 Q N -4.066 115.768 119.800 0.056 0.000 2.461 123 Q HA -0.515 3.856 4.340 0.051 0.000 0.273 123 Q C -0.724 175.275 176.000 -0.002 0.000 1.163 123 Q CA 1.098 56.908 55.803 0.012 0.000 0.929 123 Q CB -2.089 26.619 28.738 -0.050 0.000 1.334 123 Q HN 0.344 8.668 8.270 0.091 0.000 0.499 124 W N -1.085 120.230 121.300 0.025 0.000 1.975 124 W HA -0.196 4.477 4.660 0.021 0.000 0.359 124 W C -0.429 176.108 176.519 0.031 0.000 1.363 124 W CA 0.892 58.253 57.345 0.026 0.000 1.376 124 W CB 0.679 30.158 29.460 0.032 0.000 1.231 124 W HN -0.123 8.229 8.180 0.330 0.026 0.641 125 S N -0.195 115.769 115.700 0.440 0.000 2.653 125 S HA 0.348 5.139 4.470 0.215 -0.191 0.268 125 S C -1.851 172.900 174.600 0.250 0.000 1.153 125 S CA -0.519 57.834 58.200 0.256 0.000 1.036 125 S CB 2.544 65.833 63.200 0.150 0.000 1.103 125 S HN 0.118 8.867 8.310 0.731 0.000 0.466 126 L N 4.708 126.036 121.223 0.175 0.000 2.358 126 L HA 0.478 4.894 4.340 0.127 0.000 0.268 126 L C -1.925 174.979 176.870 0.056 0.000 1.032 126 L CA -0.431 54.475 54.840 0.110 0.000 0.805 126 L CB 3.117 45.221 42.059 0.075 0.000 1.253 126 L HN 0.632 8.840 8.230 0.165 0.121 0.452 127 D N 0.090 120.503 120.400 0.022 0.000 2.964 127 D HA 0.334 5.035 4.640 -0.110 -0.127 0.234 127 D C -1.322 174.909 176.300 -0.115 0.000 1.223 127 D CA -0.213 53.774 54.000 -0.022 0.000 0.889 127 D CB 2.712 43.600 40.800 0.147 0.000 1.609 127 D HN 0.008 8.402 8.370 0.039 0.000 0.523 128 V N 1.458 121.068 119.914 -0.507 0.000 2.971 128 V HA 0.495 4.683 4.120 -0.198 -0.187 0.309 128 V C -2.433 173.211 176.094 -0.750 0.000 1.130 128 V CA -1.740 60.191 62.300 -0.616 0.000 0.964 128 V CB 5.132 36.462 31.823 -0.822 0.000 1.029 128 V HN 0.208 7.958 8.190 -0.733 0.000 0.427 129 A N 3.696 126.312 122.820 -0.340 0.000 2.398 129 A HA 0.577 4.818 4.320 -0.131 0.000 0.301 129 A C -2.587 174.892 177.584 -0.176 0.000 1.041 129 A CA -1.320 50.566 52.037 -0.252 0.000 0.711 129 A CB 3.409 22.126 19.000 -0.470 0.000 1.240 129 A HN -0.099 7.949 8.150 -0.169 0.000 0.420 130 A N 2.834 125.577 122.820 -0.129 0.000 2.292 130 A HA 0.401 4.618 4.320 -0.173 0.000 0.319 130 A C -0.142 177.316 177.584 -0.209 0.000 1.206 130 A CA -1.341 50.584 52.037 -0.185 0.000 0.835 130 A CB 1.645 20.512 19.000 -0.221 0.000 1.164 130 A HN 0.228 8.364 8.150 -0.024 0.000 0.505 131 D N 2.533 122.818 120.400 -0.191 0.000 2.116 131 D HA -0.292 4.173 4.640 -0.292 0.000 0.193 131 D C 0.512 176.721 176.300 -0.151 0.000 0.998 131 D CA 2.908 56.797 54.000 -0.186 0.000 0.836 131 D CB 0.202 40.964 40.800 -0.065 0.000 0.951 131 D HN 0.425 8.731 8.370 -0.107 0.000 0.449 132 S N -0.991 114.632 115.700 -0.128 0.000 2.439 132 S HA 0.159 4.539 4.470 -0.149 0.000 0.282 132 S C 0.487 174.950 174.600 -0.229 0.000 1.170 132 S CA -0.842 57.271 58.200 -0.145 0.000 1.054 132 S CB 0.249 63.401 63.200 -0.080 0.000 0.956 132 S HN -0.281 7.968 8.310 -0.100 0.000 0.490 133 Q N 7.580 127.154 119.800 -0.378 0.000 2.268 133 Q HA -0.400 3.518 4.340 -0.703 0.000 0.210 133 Q C 1.503 177.315 176.000 -0.314 0.000 0.988 133 Q CA 3.603 59.062 55.803 -0.575 0.000 0.883 133 Q CB -0.180 28.062 28.738 -0.827 0.000 0.911 133 Q HN 0.801 8.854 8.270 -0.362 0.000 0.430 134 E N -1.184 118.896 120.200 -0.199 0.000 2.076 134 E HA -0.226 4.053 4.350 -0.119 0.000 0.190 134 E C 2.153 178.715 176.600 -0.064 0.000 0.979 134 E CA 2.706 59.037 56.400 -0.114 0.000 0.807 134 E CB -0.186 29.468 29.700 -0.076 0.000 0.761 134 E HN -0.113 8.091 8.360 -0.193 0.040 0.454 135 E N 0.630 120.801 120.200 -0.049 0.000 2.153 135 E HA -0.274 4.143 4.350 0.112 0.000 0.194 135 E C 2.585 179.197 176.600 0.021 0.000 0.988 135 E CA 2.556 58.977 56.400 0.034 0.000 0.811 135 E CB -0.070 29.634 29.700 0.007 0.000 0.746 135 E HN -0.402 7.815 8.360 -0.080 0.095 0.466 136 L N -0.158 121.013 121.223 -0.088 0.000 2.005 136 L HA -0.361 3.924 4.340 -0.091 0.000 0.207 136 L C 1.652 178.429 176.870 -0.155 0.000 1.072 136 L CA 3.549 58.330 54.840 -0.099 0.000 0.744 136 L CB 0.009 42.027 42.059 -0.068 0.000 0.895 136 L HN 0.164 8.300 8.230 -0.129 0.017 0.433 137 Q N -2.684 117.041 119.800 -0.124 0.000 2.119 137 Q HA -0.378 3.878 4.340 -0.141 0.000 0.201 137 Q C 2.670 178.615 176.000 -0.093 0.000 0.972 137 Q CA 3.210 58.943 55.803 -0.117 0.000 0.847 137 Q CB -0.557 28.125 28.738 -0.093 0.000 0.903 137 Q HN -0.487 7.705 8.270 -0.130 0.000 0.433 138 D N -0.154 120.222 120.400 -0.040 0.000 2.178 138 D HA -0.194 4.420 4.640 -0.043 0.000 0.202 138 D C 2.032 178.326 176.300 -0.009 0.000 0.974 138 D CA 3.083 57.074 54.000 -0.014 0.000 0.841 138 D CB -0.040 40.775 40.800 0.025 0.000 0.953 138 D HN 0.234 8.462 8.370 -0.032 0.123 0.478 139 W N 0.717 121.879 121.300 -0.229 0.000 2.381 139 W HA -0.247 4.310 4.660 -0.171 0.000 0.301 139 W C 2.255 178.560 176.519 -0.358 0.000 1.205 139 W CA 4.627 61.809 57.345 -0.271 0.000 1.285 139 W CB 0.150 29.425 29.460 -0.308 0.000 1.133 139 W HN -0.147 7.908 8.180 0.155 0.218 0.521 140 V N -0.955 118.785 119.914 -0.291 0.000 2.295 140 V HA -0.695 3.218 4.120 -0.346 0.000 0.246 140 V C 1.907 177.902 176.094 -0.165 0.000 1.049 140 V CA 4.783 66.893 62.300 -0.318 0.000 1.024 140 V CB -0.462 31.157 31.823 -0.341 0.000 0.648 140 V HN -0.286 7.714 8.190 -0.316 0.000 0.447 141 K N -0.548 119.772 120.400 -0.134 0.000 2.097 141 K HA -0.368 3.905 4.320 -0.079 0.000 0.206 141 K C 2.221 178.757 176.600 -0.107 0.000 1.049 141 K CA 3.478 59.707 56.287 -0.096 0.000 0.933 141 K CB -0.267 32.187 32.500 -0.077 0.000 0.717 141 K HN -0.436 7.732 8.250 -0.136 0.000 0.442 142 K N -0.517 119.793 120.400 -0.150 0.000 2.001 142 K HA -0.246 3.990 4.320 -0.139 0.000 0.208 142 K C 2.353 178.855 176.600 -0.164 0.000 1.048 142 K CA 3.425 59.603 56.287 -0.181 0.000 0.932 142 K CB -0.243 32.078 32.500 -0.300 0.000 0.715 142 K HN -0.598 7.448 8.250 -0.164 0.106 0.437 143 I N -1.198 119.267 120.570 -0.174 0.000 2.248 143 I HA -0.559 3.539 4.170 -0.120 0.000 0.248 143 I C 2.078 178.157 176.117 -0.063 0.000 1.107 143 I CA 4.284 65.519 61.300 -0.109 0.000 1.373 143 I CB -0.234 37.731 38.000 -0.058 0.000 1.055 143 I HN -0.137 7.950 8.210 -0.205 0.000 0.418 144 R N -2.294 118.168 120.500 -0.062 0.000 2.153 144 R HA -0.272 4.054 4.340 -0.024 0.000 0.218 144 R C 2.368 178.644 176.300 -0.040 0.000 1.072 144 R CA 3.548 59.624 56.100 -0.039 0.000 0.990 144 R CB -0.193 30.085 30.300 -0.036 0.000 0.889 144 R HN -0.320 7.797 8.270 -0.082 0.103 0.452 145 E N 0.133 120.299 120.200 -0.057 0.000 2.107 145 E HA -0.227 4.099 4.350 -0.039 0.000 0.191 145 E C 2.006 178.580 176.600 -0.044 0.000 0.982 145 E CA 3.060 59.430 56.400 -0.050 0.000 0.809 145 E CB 0.133 29.796 29.700 -0.062 0.000 0.756 145 E HN -0.238 7.831 8.360 -0.075 0.246 0.459 146 V N -5.779 114.103 119.914 -0.053 0.000 2.591 146 V HA -0.152 3.948 4.120 -0.034 0.000 0.249 146 V C 0.844 176.924 176.094 -0.023 0.000 1.053 146 V CA 1.319 63.595 62.300 -0.040 0.000 1.068 146 V CB -0.354 31.439 31.823 -0.051 0.000 0.689 146 V HN 0.081 8.229 8.190 -0.070 0.000 0.462 147 A N -2.325 120.481 122.820 -0.022 0.000 1.970 147 A HA -0.111 4.206 4.320 -0.004 0.000 0.216 147 A C 2.515 180.095 177.584 -0.007 0.000 1.170 147 A CA 2.261 54.293 52.037 -0.009 0.000 0.645 147 A CB -0.083 18.915 19.000 -0.004 0.000 0.816 147 A HN -0.489 7.561 8.150 -0.032 0.081 0.447 148 Q N -2.242 117.551 119.800 -0.012 0.000 2.435 148 Q HA -0.171 4.166 4.340 -0.005 0.000 0.207 148 Q C 0.938 176.933 176.000 -0.009 0.000 0.956 148 Q CA 2.038 57.836 55.803 -0.009 0.000 0.917 148 Q CB 0.276 29.006 28.738 -0.013 0.000 0.997 148 Q HN -0.227 7.929 8.270 -0.019 0.103 0.497 149 T N -3.985 110.563 114.554 -0.010 0.000 3.182 149 T HA 0.130 4.476 4.350 -0.007 0.000 0.277 149 T C -1.556 173.142 174.700 -0.004 0.000 1.013 149 T CA -0.898 61.197 62.100 -0.008 0.000 0.900 149 T CB 0.220 69.081 68.868 -0.012 0.000 1.098 149 T HN -0.262 7.788 8.240 -0.013 0.182 0.543 150 A N 0.000 122.819 122.820 -0.002 0.000 2.254 150 A HA 0.000 4.322 4.320 0.003 0.000 0.244 150 A CA 0.000 52.038 52.037 0.002 0.000 0.836 150 A CB 0.000 19.002 19.000 0.003 0.000 0.831 150 A HN 0.000 7.981 8.150 -0.003 0.167 0.486