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 2dat_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSPN PPKLTKQMNA IIDTVINYKD SSGRQLSEVF IQLPSRKELP DATA SEQUENCE EYYELIRKPV DFKKIKERIR NHKYRSLGDL EKDVMLLCHN AQTFNLEGSQ DATA SEQUENCE IYEDSIVLQS VFKSARQSGP SSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N -0.263 115.441 115.700 0.007 0.000 2.547 2 S HA 0.432 4.908 4.470 0.010 0.000 0.281 2 S C -1.009 173.597 174.600 0.010 0.000 1.118 2 S CA 0.317 58.523 58.200 0.010 0.000 0.947 2 S CB 1.707 64.914 63.200 0.012 0.000 1.053 2 S HN -0.034 8.280 8.310 0.006 0.000 0.482 3 S N 1.770 117.477 115.700 0.012 0.000 2.607 3 S HA 0.161 4.638 4.470 0.011 0.000 0.273 3 S C -1.742 172.867 174.600 0.015 0.000 1.148 3 S CA 0.557 58.764 58.200 0.012 0.000 0.833 3 S CB 1.430 64.635 63.200 0.008 0.000 1.130 3 S HN 0.136 8.453 8.310 0.013 0.000 0.470 4 G N 0.725 109.533 108.800 0.014 0.000 3.069 4 G HA2 -0.088 3.880 3.960 0.014 0.000 0.235 4 G HA3 -0.088 3.885 3.960 0.022 0.000 0.235 4 G C -1.100 173.809 174.900 0.016 0.000 3.841 4 G CA -0.470 44.640 45.100 0.017 0.000 0.498 4 G HN -0.086 8.211 8.290 0.012 0.000 0.354 5 S N 0.995 116.701 115.700 0.010 0.000 2.560 5 S HA -0.102 4.372 4.470 0.008 0.000 0.276 5 S C 1.047 175.652 174.600 0.007 0.000 1.350 5 S CA 0.486 58.690 58.200 0.007 0.000 1.024 5 S CB 0.839 64.040 63.200 0.002 0.000 0.864 5 S HN -0.148 8.167 8.310 0.008 0.000 0.536 6 S N 2.697 118.400 115.700 0.004 0.000 3.149 6 S HA 0.056 4.531 4.470 0.010 0.000 0.228 6 S C 0.205 174.791 174.600 -0.023 0.000 1.393 6 S CA -0.660 57.541 58.200 0.001 0.000 1.224 6 S CB -0.856 62.352 63.200 0.013 0.000 1.112 6 S HN 0.232 8.544 8.310 0.003 0.000 0.502 7 G N 2.798 111.585 108.800 -0.021 0.000 2.844 7 G HA2 -0.230 3.712 3.960 -0.029 0.000 0.211 7 G HA3 -0.230 3.716 3.960 -0.023 0.000 0.211 7 G C -0.058 174.807 174.900 -0.058 0.000 1.368 7 G CA 0.961 46.042 45.100 -0.032 0.000 0.815 7 G HN -0.450 7.751 8.290 -0.011 0.082 0.649 8 S N 0.656 116.322 115.700 -0.055 0.000 2.562 8 S HA 0.254 4.666 4.470 -0.098 0.000 0.275 8 S C -1.775 172.751 174.600 -0.124 0.000 1.281 8 S CA -1.518 56.634 58.200 -0.081 0.000 1.045 8 S CB 0.587 63.758 63.200 -0.047 0.000 0.962 8 S HN -0.097 8.192 8.310 -0.036 0.000 0.503 9 P HA -0.036 4.052 4.420 -0.552 0.000 0.271 9 P C -1.137 176.136 177.300 -0.043 0.000 1.220 9 P CA -0.417 62.442 63.100 -0.402 0.000 0.768 9 P CB 0.422 31.709 31.700 -0.689 0.000 0.848 10 N N 3.491 122.278 118.700 0.146 0.000 2.232 10 N HA -0.171 4.622 4.740 0.089 0.000 0.251 10 N C -1.183 174.395 175.510 0.114 0.000 1.242 10 N CA -0.347 52.789 53.050 0.143 0.000 0.837 10 N CB -1.046 37.552 38.487 0.186 0.000 1.079 10 N HN -0.110 8.427 8.380 0.262 0.000 0.461 11 P HA 0.277 4.725 4.420 0.047 0.000 0.273 11 P C -0.990 176.344 177.300 0.057 0.000 1.250 11 P CA -1.362 61.770 63.100 0.053 0.000 0.793 11 P CB -0.521 31.200 31.700 0.035 0.000 1.011 12 P HA -0.094 4.352 4.420 0.043 0.000 0.223 12 P C 1.167 178.484 177.300 0.028 0.000 1.151 12 P CA 2.277 65.399 63.100 0.037 0.000 0.787 12 P CB 0.227 31.944 31.700 0.028 0.000 0.788 13 K N -2.137 118.277 120.400 0.025 0.000 2.116 13 K HA -0.107 4.220 4.320 0.012 0.000 0.203 13 K C 2.313 178.925 176.600 0.019 0.000 1.052 13 K CA 2.307 58.605 56.287 0.017 0.000 0.952 13 K CB -0.743 31.765 32.500 0.013 0.000 0.729 13 K HN 0.251 8.477 8.250 0.027 0.039 0.446 14 L N -0.285 120.956 121.223 0.030 0.000 2.071 14 L HA -0.117 4.237 4.340 0.024 0.000 0.201 14 L C 1.104 177.999 176.870 0.042 0.000 1.076 14 L CA 2.777 57.638 54.840 0.035 0.000 0.755 14 L CB 0.136 42.224 42.059 0.049 0.000 0.915 14 L HN -0.846 7.405 8.230 0.035 0.000 0.445 15 T N 0.834 115.421 114.554 0.055 0.000 2.653 15 T HA -0.598 3.792 4.350 0.067 0.000 0.268 15 T C 1.668 176.390 174.700 0.036 0.000 1.035 15 T CA 5.078 67.210 62.100 0.053 0.000 1.154 15 T CB -0.372 68.527 68.868 0.050 0.000 0.862 15 T HN -0.207 8.070 8.240 0.061 0.000 0.441 16 K N 0.517 120.933 120.400 0.026 0.000 2.020 16 K HA -0.450 3.879 4.320 0.015 0.000 0.212 16 K C 1.552 178.157 176.600 0.008 0.000 1.050 16 K CA 3.407 59.703 56.287 0.015 0.000 0.929 16 K CB -0.289 32.217 32.500 0.010 0.000 0.714 16 K HN -0.642 7.625 8.250 0.029 0.000 0.443 17 Q N -0.816 118.986 119.800 0.004 0.000 2.062 17 Q HA -0.450 3.875 4.340 -0.024 0.000 0.209 17 Q C 2.190 178.182 176.000 -0.012 0.000 0.996 17 Q CA 3.307 59.102 55.803 -0.013 0.000 0.859 17 Q CB -0.321 28.407 28.738 -0.016 0.000 0.920 17 Q HN -0.732 7.543 8.270 0.009 0.000 0.415 18 M N -1.145 118.463 119.600 0.014 0.000 2.073 18 M HA -0.531 3.965 4.480 0.027 0.000 0.258 18 M C 2.186 178.511 176.300 0.043 0.000 1.070 18 M CA 4.197 59.520 55.300 0.038 0.000 1.103 18 M CB -0.300 32.346 32.600 0.077 0.000 1.321 18 M HN -0.500 7.804 8.290 0.024 0.000 0.405 19 N N -0.812 117.910 118.700 0.037 0.000 2.018 19 N HA -0.393 4.371 4.740 0.040 0.000 0.196 19 N C 1.954 177.470 175.510 0.010 0.000 1.043 19 N CA 3.414 56.481 53.050 0.028 0.000 0.856 19 N CB -0.082 38.416 38.487 0.019 0.000 1.042 19 N HN -0.511 7.890 8.380 0.036 0.000 0.423 20 A N 0.584 123.402 122.820 -0.003 0.000 1.870 20 A HA -0.432 3.880 4.320 -0.013 0.000 0.219 20 A C 2.052 179.620 177.584 -0.026 0.000 1.224 20 A CA 3.148 55.175 52.037 -0.018 0.000 0.650 20 A CB -0.514 18.469 19.000 -0.029 0.000 0.836 20 A HN 0.096 8.245 8.150 -0.001 0.000 0.454 21 I N -1.687 118.856 120.570 -0.046 0.000 2.044 21 I HA -0.661 3.441 4.170 -0.113 0.000 0.234 21 I C 2.296 178.422 176.117 0.016 0.000 1.031 21 I CA 4.207 65.464 61.300 -0.071 0.000 1.305 21 I CB -0.329 37.578 38.000 -0.156 0.000 1.026 21 I HN -0.720 7.459 8.210 -0.051 0.000 0.392 22 I N -0.806 119.808 120.570 0.072 0.000 2.053 22 I HA -0.619 3.603 4.170 0.086 0.000 0.236 22 I C 2.241 178.339 176.117 -0.032 0.000 1.038 22 I CA 2.981 64.312 61.300 0.051 0.000 1.304 22 I CB -1.640 36.400 38.000 0.066 0.000 1.023 22 I HN -0.604 7.657 8.210 0.086 0.000 0.395 23 D N -2.052 118.335 120.400 -0.021 0.000 2.218 23 D HA -0.344 4.267 4.640 -0.049 0.000 0.194 23 D C 2.195 178.479 176.300 -0.026 0.000 1.007 23 D CA 3.312 57.293 54.000 -0.031 0.000 0.879 23 D CB -0.119 40.673 40.800 -0.013 0.000 0.918 23 D HN 0.298 8.578 8.370 0.000 0.090 0.449 24 T N 1.261 115.809 114.554 -0.009 0.000 2.894 24 T HA -0.227 4.137 4.350 0.024 0.000 0.258 24 T C 1.773 176.502 174.700 0.048 0.000 1.043 24 T CA 4.039 66.151 62.100 0.020 0.000 1.141 24 T CB 0.308 69.186 68.868 0.017 0.000 0.873 24 T HN -0.621 7.472 8.240 -0.009 0.142 0.449 25 V N 2.238 122.159 119.914 0.012 0.000 2.261 25 V HA -0.370 3.755 4.120 0.009 0.000 0.246 25 V C 1.363 177.418 176.094 -0.065 0.000 1.047 25 V CA 4.428 66.723 62.300 -0.008 0.000 1.015 25 V CB -0.207 31.627 31.823 0.018 0.000 0.642 25 V HN -0.101 8.006 8.190 0.006 0.086 0.446 26 I N -2.863 117.576 120.570 -0.217 0.000 2.394 26 I HA -0.443 3.480 4.170 -0.411 0.000 0.251 26 I C 1.536 177.598 176.117 -0.091 0.000 1.136 26 I CA 3.132 64.244 61.300 -0.315 0.000 1.425 26 I CB -0.209 37.516 38.000 -0.459 0.000 1.079 26 I HN 0.227 8.198 8.210 -0.215 0.110 0.425 27 N N -2.325 116.356 118.700 -0.032 0.000 2.416 27 N HA -0.173 4.679 4.740 -0.010 -0.118 0.177 27 N C -0.078 175.461 175.510 0.049 0.000 1.036 27 N CA 0.302 53.354 53.050 0.004 0.000 0.901 27 N CB 0.518 39.003 38.487 -0.004 0.000 0.976 27 N HN -0.784 7.470 8.380 -0.041 0.102 0.444 28 Y N 2.677 122.954 120.300 -0.039 0.000 2.810 28 Y HA -0.331 4.210 4.550 -0.014 0.000 0.332 28 Y C -2.087 173.812 175.900 -0.002 0.000 1.243 28 Y CA 1.029 59.119 58.100 -0.018 0.000 1.537 28 Y CB 0.868 39.319 38.460 -0.014 0.000 1.265 28 Y HN -0.158 7.995 8.280 0.176 0.233 0.572 29 K N 5.090 125.129 120.400 -0.602 0.000 2.328 29 K HA 0.165 4.424 4.320 -0.102 0.000 0.246 29 K C -1.922 174.330 176.600 -0.580 0.000 0.955 29 K CA -1.567 54.498 56.287 -0.371 0.000 0.817 29 K CB 2.130 34.513 32.500 -0.196 0.000 1.208 29 K HN -0.093 7.667 8.250 -0.817 0.000 0.432 30 D N 0.668 120.967 120.400 -0.169 0.000 2.929 30 D HA 0.157 4.708 4.640 -0.149 0.000 0.291 30 D C 0.451 176.732 176.300 -0.032 0.000 1.086 30 D CA 0.347 54.312 54.000 -0.058 0.000 0.971 30 D CB 1.405 42.290 40.800 0.142 0.000 1.275 30 D HN 0.504 8.848 8.370 -0.044 0.000 0.469 31 S N -0.614 115.086 115.700 -0.000 0.000 2.633 31 S HA 0.041 4.516 4.470 0.008 0.000 0.257 31 S C 1.068 175.656 174.600 -0.020 0.000 1.265 31 S CA -0.341 57.860 58.200 0.002 0.000 0.980 31 S CB 0.778 63.990 63.200 0.020 0.000 1.017 31 S HN -0.357 7.965 8.310 0.021 0.000 0.577 32 S N 2.280 117.973 115.700 -0.011 0.000 3.122 32 S HA -0.063 4.392 4.470 -0.026 0.000 0.249 32 S C -0.532 174.059 174.600 -0.016 0.000 1.334 32 S CA 1.099 59.289 58.200 -0.017 0.000 1.251 32 S CB -1.343 61.851 63.200 -0.009 0.000 1.034 32 S HN 0.412 8.721 8.310 -0.002 0.000 0.478 33 G N 0.553 109.341 108.800 -0.021 0.000 2.617 33 G HA2 -0.292 3.654 3.960 -0.023 0.000 0.197 33 G HA3 -0.292 3.661 3.960 -0.011 0.000 0.197 33 G C -1.409 173.489 174.900 -0.004 0.000 1.017 33 G CA -0.343 44.748 45.100 -0.015 0.000 0.713 33 G HN -0.235 7.932 8.290 -0.029 0.106 0.481 34 R N 3.750 124.254 120.500 0.006 0.000 2.357 34 R HA -0.094 4.258 4.340 0.021 0.000 0.330 34 R C -0.862 175.460 176.300 0.037 0.000 1.102 34 R CA 0.025 56.138 56.100 0.022 0.000 0.974 34 R CB -0.269 30.046 30.300 0.026 0.000 1.002 34 R HN -0.057 8.156 8.270 0.003 0.059 0.463 35 Q N 3.524 123.351 119.800 0.045 0.000 2.535 35 Q HA -0.169 4.209 4.340 0.064 0.000 0.228 35 Q C -0.218 175.859 176.000 0.129 0.000 1.062 35 Q CA 1.437 57.286 55.803 0.075 0.000 0.967 35 Q CB 0.897 29.675 28.738 0.068 0.000 1.273 35 Q HN -0.171 8.163 8.270 0.035 -0.043 0.554 36 L N -0.703 120.640 121.223 0.201 0.000 2.445 36 L HA 0.278 4.766 4.340 0.246 0.000 0.207 36 L C 1.935 179.080 176.870 0.458 0.000 1.053 36 L CA 1.607 56.630 54.840 0.304 0.000 0.841 36 L CB 0.893 43.157 42.059 0.342 0.000 1.074 36 L HN 0.499 8.851 8.230 0.202 0.000 0.479 37 S N 0.676 116.616 115.700 0.400 0.000 2.461 37 S HA -0.494 4.474 4.470 0.831 0.000 0.246 37 S C 1.826 176.680 174.600 0.424 0.000 1.007 37 S CA 3.436 61.932 58.200 0.494 0.000 0.976 37 S CB -0.507 62.771 63.200 0.130 0.000 0.763 37 S HN 0.299 8.776 8.310 0.278 0.000 0.508 38 E N 3.528 123.874 120.200 0.244 0.000 2.049 38 E HA -0.285 4.141 4.350 0.127 0.000 0.198 38 E C 1.753 178.398 176.600 0.075 0.000 1.007 38 E CA 2.858 59.338 56.400 0.134 0.000 0.809 38 E CB -0.385 29.362 29.700 0.078 0.000 0.749 38 E HN -0.123 8.302 8.360 0.223 0.068 0.450 39 V N -5.509 114.386 119.914 -0.030 0.000 3.510 39 V HA -0.148 3.864 4.120 -0.180 0.000 0.270 39 V C -0.827 174.975 176.094 -0.488 0.000 1.201 39 V CA 1.581 63.708 62.300 -0.289 0.000 1.166 39 V CB -0.213 31.342 31.823 -0.447 0.000 0.825 39 V HN -0.496 7.712 8.190 0.030 0.000 0.484 40 F N -4.010 116.014 119.950 0.124 0.000 2.724 40 F HA 0.196 4.719 4.527 -0.007 0.000 0.310 40 F C -0.731 175.188 175.800 0.198 0.000 1.107 40 F CA -0.481 57.584 58.000 0.107 0.000 1.218 40 F CB 0.902 40.012 39.000 0.183 0.000 1.042 40 F HN -0.443 7.762 8.300 0.263 0.253 0.540 41 I N 0.436 121.180 120.570 0.290 0.000 2.272 41 I HA -0.166 4.236 4.170 0.387 0.000 0.235 41 I C 0.003 176.205 176.117 0.141 0.000 1.071 41 I CA 0.978 62.430 61.300 0.254 0.000 1.374 41 I CB -0.104 37.996 38.000 0.167 0.000 1.121 41 I HN -0.747 7.509 8.210 0.184 0.064 0.420 42 Q N -3.052 116.789 119.800 0.067 0.000 2.257 42 Q HA 0.198 4.568 4.340 0.049 0.000 0.262 42 Q C -1.093 174.893 176.000 -0.023 0.000 0.997 42 Q CA -0.800 55.022 55.803 0.031 0.000 0.873 42 Q CB 1.661 30.413 28.738 0.024 0.000 1.312 42 Q HN -0.043 8.259 8.270 0.054 0.000 0.450 43 L N 0.989 122.196 121.223 -0.027 0.000 2.322 43 L HA 0.373 4.599 4.340 -0.190 0.000 0.269 43 L C -1.413 175.408 176.870 -0.082 0.000 1.012 43 L CA -2.877 51.898 54.840 -0.107 0.000 0.815 43 L CB 0.901 42.918 42.059 -0.071 0.000 1.295 43 L HN 0.100 8.337 8.230 0.012 0.000 0.438 44 P HA 0.115 4.508 4.420 -0.044 0.000 0.271 44 P C -0.921 176.443 177.300 0.108 0.000 1.216 44 P CA -0.684 62.369 63.100 -0.077 0.000 0.776 44 P CB 0.517 32.107 31.700 -0.184 0.000 0.881 45 S N 1.454 117.219 115.700 0.109 0.000 2.598 45 S HA -0.218 4.340 4.470 0.147 0.000 0.256 45 S C 1.657 176.383 174.600 0.210 0.000 1.350 45 S CA -0.142 58.138 58.200 0.134 0.000 0.984 45 S CB 1.214 64.446 63.200 0.053 0.000 0.930 45 S HN 0.023 8.367 8.310 0.055 0.000 0.577 46 R N 0.688 121.197 120.500 0.015 0.000 2.153 46 R HA -0.108 4.238 4.340 0.010 0.000 0.218 46 R C 1.409 177.713 176.300 0.007 0.000 1.072 46 R CA 2.396 58.431 56.100 -0.109 0.000 0.990 46 R CB 0.016 30.081 30.300 -0.392 0.000 0.889 46 R HN 0.480 8.719 8.270 -0.052 0.000 0.452 47 K N -0.587 119.817 120.400 0.008 0.000 2.021 47 K HA -0.187 4.139 4.320 0.009 0.000 0.205 47 K C 1.402 178.028 176.600 0.043 0.000 1.047 47 K CA 2.515 58.812 56.287 0.017 0.000 0.943 47 K CB -0.105 32.397 32.500 0.005 0.000 0.725 47 K HN -0.204 8.019 8.250 -0.001 0.026 0.439 48 E N -2.160 118.069 120.200 0.049 0.000 2.021 48 E HA -0.252 4.122 4.350 0.039 0.000 0.200 48 E C 0.598 177.241 176.600 0.073 0.000 1.015 48 E CA 2.139 58.569 56.400 0.050 0.000 0.824 48 E CB 0.103 29.827 29.700 0.040 0.000 0.762 48 E HN -0.272 8.114 8.360 0.044 0.000 0.454 49 L N -0.820 120.465 121.223 0.104 0.000 2.445 49 L HA 0.487 4.902 4.340 0.124 0.000 0.252 49 L C -2.454 174.552 176.870 0.226 0.000 1.105 49 L CA -3.091 51.830 54.840 0.134 0.000 0.943 49 L CB 1.197 43.308 42.059 0.087 0.000 1.277 49 L HN -0.792 7.507 8.230 0.114 0.000 0.465 50 P HA -0.098 4.558 4.420 0.294 -0.059 0.215 50 P C 1.248 178.687 177.300 0.231 0.000 1.157 50 P CA 1.798 65.031 63.100 0.221 0.000 0.859 50 P CB 0.442 32.206 31.700 0.108 0.000 0.786 51 E N -1.392 118.906 120.200 0.164 0.000 2.136 51 E HA -0.475 3.939 4.350 0.107 0.000 0.202 51 E C 1.717 178.367 176.600 0.083 0.000 1.019 51 E CA 3.134 59.615 56.400 0.135 0.000 0.819 51 E CB -1.843 27.957 29.700 0.167 0.000 0.739 51 E HN 0.302 8.752 8.360 0.150 0.000 0.458 52 Y N 0.794 121.025 120.300 -0.115 0.000 2.139 52 Y HA -0.461 3.660 4.550 -0.715 0.000 0.282 52 Y C 1.474 177.151 175.900 -0.373 0.000 1.179 52 Y CA 2.756 60.571 58.100 -0.474 0.000 1.161 52 Y CB -0.217 37.859 38.460 -0.639 0.000 0.970 52 Y HN -0.644 7.734 8.280 0.187 0.015 0.511 53 Y N -6.750 113.421 120.300 -0.214 0.000 2.516 53 Y HA -0.181 4.111 4.550 -0.430 0.000 0.291 53 Y C 1.030 176.823 175.900 -0.179 0.000 1.131 53 Y CA 2.567 60.519 58.100 -0.247 0.000 1.281 53 Y CB -0.368 38.039 38.460 -0.088 0.000 1.013 53 Y HN 0.064 8.394 8.280 0.263 0.108 0.554 54 E N -2.085 118.122 120.200 0.011 0.000 2.046 54 E HA -0.174 4.189 4.350 0.022 0.000 0.190 54 E C 1.863 178.441 176.600 -0.036 0.000 0.982 54 E CA 2.285 58.690 56.400 0.008 0.000 0.800 54 E CB 0.423 30.146 29.700 0.038 0.000 0.756 54 E HN -0.133 8.039 8.360 0.029 0.206 0.449 55 L N -3.985 117.197 121.223 -0.069 0.000 2.102 55 L HA 0.072 4.402 4.340 -0.018 0.000 0.202 55 L C 0.987 177.781 176.870 -0.127 0.000 1.076 55 L CA 1.894 56.701 54.840 -0.055 0.000 0.761 55 L CB 0.164 42.232 42.059 0.015 0.000 0.921 55 L HN -0.346 7.834 8.230 -0.084 0.000 0.444 56 I N -1.399 118.988 120.570 -0.304 0.000 2.618 56 I HA -0.229 3.803 4.170 -0.230 0.000 0.284 56 I C 0.831 176.799 176.117 -0.247 0.000 1.146 56 I CA -0.519 60.558 61.300 -0.372 0.000 1.425 56 I CB -1.266 36.224 38.000 -0.850 0.000 1.383 56 I HN -0.484 7.474 8.210 -0.420 0.000 0.562 57 R N 7.412 127.818 120.500 -0.157 0.000 2.051 57 R HA -0.062 4.228 4.340 -0.083 0.000 0.225 57 R C 0.388 176.630 176.300 -0.098 0.000 1.155 57 R CA 1.352 57.389 56.100 -0.104 0.000 0.945 57 R CB 0.477 30.726 30.300 -0.084 0.000 0.840 57 R HN 0.582 8.771 8.270 -0.135 0.000 0.432 58 K N -1.027 119.308 120.400 -0.107 0.000 2.624 58 K HA 0.460 4.752 4.320 -0.047 0.000 0.200 58 K C -2.284 174.259 176.600 -0.094 0.000 1.036 58 K CA -3.041 53.202 56.287 -0.074 0.000 1.029 58 K CB 0.496 32.965 32.500 -0.051 0.000 1.317 58 K HN -0.073 8.107 8.250 -0.117 0.000 0.555 59 P HA -0.100 4.243 4.420 -0.128 0.000 0.259 59 P C -1.760 175.540 177.300 -0.000 0.000 1.635 59 P CA -0.254 62.764 63.100 -0.135 0.000 1.199 59 P CB -1.189 30.292 31.700 -0.364 0.000 1.850 60 V N 1.062 120.967 119.914 -0.014 0.000 2.997 60 V HA 0.083 4.219 4.120 0.026 0.000 0.311 60 V C -1.858 174.214 176.094 -0.036 0.000 1.066 60 V CA -1.964 60.332 62.300 -0.006 0.000 1.039 60 V CB 1.920 33.732 31.823 -0.019 0.000 1.081 60 V HN -0.128 8.014 8.190 -0.039 0.024 0.467 61 D N 0.053 120.438 120.400 -0.025 0.000 2.654 61 D HA 0.092 4.654 4.640 -0.130 0.000 0.255 61 D C -0.709 175.562 176.300 -0.048 0.000 1.101 61 D CA -1.227 52.741 54.000 -0.053 0.000 1.116 61 D CB 2.716 43.538 40.800 0.037 0.000 1.348 61 D HN -0.368 8.009 8.370 0.011 0.000 0.609 62 F N -0.436 119.565 119.950 0.086 0.000 2.270 62 F HA -0.027 4.539 4.527 0.065 0.000 0.295 62 F C 1.628 177.468 175.800 0.067 0.000 1.087 62 F CA 2.293 60.338 58.000 0.075 0.000 1.365 62 F CB 0.557 39.607 39.000 0.083 0.000 1.056 62 F HN -0.176 8.213 8.300 0.147 0.000 0.506 63 K N -1.189 119.361 120.400 0.251 0.000 2.152 63 K HA -0.388 4.019 4.320 0.144 0.000 0.206 63 K C 2.547 179.216 176.600 0.115 0.000 1.048 63 K CA 3.522 59.900 56.287 0.152 0.000 0.933 63 K CB -0.569 31.997 32.500 0.111 0.000 0.721 63 K HN -0.313 8.114 8.250 0.247 -0.028 0.447 64 K N -1.140 119.326 120.400 0.110 0.000 2.044 64 K HA -0.157 4.192 4.320 0.049 0.000 0.204 64 K C 2.191 178.847 176.600 0.095 0.000 1.049 64 K CA 2.004 58.336 56.287 0.075 0.000 0.945 64 K CB -0.246 32.291 32.500 0.061 0.000 0.724 64 K HN -0.374 8.141 8.250 0.120 -0.192 0.440 65 I N -0.098 120.572 120.570 0.167 0.000 2.194 65 I HA -0.475 3.898 4.170 0.337 0.000 0.246 65 I C 2.639 178.912 176.117 0.260 0.000 1.093 65 I CA 3.989 65.452 61.300 0.271 0.000 1.355 65 I CB -0.172 38.006 38.000 0.296 0.000 1.046 65 I HN -0.777 7.533 8.210 0.166 0.000 0.413 66 K N -1.898 118.614 120.400 0.186 0.000 2.062 66 K HA -0.310 4.101 4.320 0.152 0.000 0.205 66 K C 1.881 178.513 176.600 0.054 0.000 1.051 66 K CA 3.339 59.702 56.287 0.126 0.000 0.941 66 K CB -0.224 32.336 32.500 0.099 0.000 0.719 66 K HN -0.265 8.091 8.250 0.193 0.010 0.440 67 E N -0.610 119.609 120.200 0.032 0.000 2.209 67 E HA -0.342 3.998 4.350 -0.015 0.000 0.196 67 E C 2.317 178.868 176.600 -0.082 0.000 0.993 67 E CA 2.829 59.219 56.400 -0.017 0.000 0.819 67 E CB -0.235 29.461 29.700 -0.007 0.000 0.745 67 E HN -0.565 7.756 8.360 0.060 0.074 0.477 68 R N -3.081 117.335 120.500 -0.139 0.000 2.062 68 R HA -0.198 3.969 4.340 -0.289 0.000 0.229 68 R C 2.497 178.627 176.300 -0.284 0.000 1.128 68 R CA 2.252 58.142 56.100 -0.349 0.000 0.960 68 R CB -0.270 29.520 30.300 -0.851 0.000 0.855 68 R HN -0.494 7.601 8.270 -0.076 0.130 0.432 69 I N -1.817 118.695 120.570 -0.097 0.000 2.264 69 I HA -0.389 3.827 4.170 0.076 0.000 0.248 69 I C 2.415 178.449 176.117 -0.138 0.000 1.111 69 I CA 3.850 65.155 61.300 0.008 0.000 1.382 69 I CB -0.324 37.742 38.000 0.111 0.000 1.060 69 I HN -0.760 7.445 8.210 -0.008 0.000 0.418 70 R N -2.626 117.787 120.500 -0.146 0.000 2.275 70 R HA -0.205 3.973 4.340 -0.271 0.000 0.199 70 R C 0.485 176.606 176.300 -0.298 0.000 0.989 70 R CA 1.924 57.895 56.100 -0.215 0.000 1.016 70 R CB -0.384 29.853 30.300 -0.105 0.000 0.918 70 R HN -0.463 7.741 8.270 -0.091 0.011 0.473 71 N N -2.793 115.772 118.700 -0.226 0.000 2.235 71 N HA 0.101 4.798 4.740 -0.072 0.000 0.209 71 N C -1.146 174.335 175.510 -0.049 0.000 1.122 71 N CA -0.534 52.441 53.050 -0.126 0.000 0.845 71 N CB 0.495 38.928 38.487 -0.090 0.000 1.004 71 N HN -0.434 7.620 8.380 -0.199 0.207 0.499 72 H N -4.716 114.335 119.070 -0.033 0.000 2.776 72 H HA -0.348 4.213 4.556 0.010 0.000 0.300 72 H C -0.334 174.974 175.328 -0.034 0.000 1.161 72 H CA 1.704 57.744 56.048 -0.013 0.000 1.147 72 H CB -3.086 26.674 29.762 -0.003 0.000 1.366 72 H HN -0.549 7.361 8.280 -0.478 0.083 0.397 73 K N -2.896 117.475 120.400 -0.049 0.000 1.975 73 K HA -0.120 4.178 4.320 -0.037 0.000 0.210 73 K C -0.157 176.425 176.600 -0.031 0.000 1.041 73 K CA 1.393 57.614 56.287 -0.109 0.000 0.942 73 K CB 0.812 33.130 32.500 -0.303 0.000 0.729 73 K HN -0.354 7.784 8.250 -0.135 0.030 0.439 74 Y N -1.899 118.425 120.300 0.040 0.000 2.805 74 Y HA -0.207 4.363 4.550 0.033 0.000 0.331 74 Y C 0.782 176.709 175.900 0.046 0.000 1.241 74 Y CA 0.151 58.274 58.100 0.039 0.000 1.546 74 Y CB -0.116 38.367 38.460 0.038 0.000 1.248 74 Y HN -0.214 7.813 8.280 -0.421 0.000 0.559 75 R N 1.240 121.866 120.500 0.209 0.000 2.080 75 R HA -0.055 4.355 4.340 0.116 0.000 0.222 75 R C 0.274 176.636 176.300 0.104 0.000 1.107 75 R CA 0.821 56.996 56.100 0.126 0.000 0.980 75 R CB 0.669 31.022 30.300 0.089 0.000 0.879 75 R HN 0.371 8.777 8.270 0.227 0.000 0.439 76 S N -4.084 111.672 115.700 0.092 0.000 2.661 76 S HA 0.224 4.728 4.470 0.056 0.000 0.285 76 S C 0.066 174.679 174.600 0.021 0.000 1.138 76 S CA -2.303 55.929 58.200 0.052 0.000 0.855 76 S CB 2.507 65.727 63.200 0.034 0.000 1.136 76 S HN -0.553 8.058 8.310 0.106 -0.238 0.484 77 L N 2.396 123.623 121.223 0.007 0.000 2.013 77 L HA -0.230 4.094 4.340 -0.027 0.000 0.212 77 L C 1.428 178.279 176.870 -0.032 0.000 1.073 77 L CA 3.101 57.932 54.840 -0.016 0.000 0.753 77 L CB 0.293 42.345 42.059 -0.011 0.000 0.890 77 L HN 0.676 8.915 8.230 0.014 0.000 0.432 78 G N -3.312 105.481 108.800 -0.013 0.000 2.574 78 G HA2 -0.557 3.410 3.960 0.011 0.000 0.220 78 G HA3 -0.557 3.400 3.960 -0.005 0.000 0.220 78 G C 0.652 175.518 174.900 -0.056 0.000 1.173 78 G CA 2.644 47.737 45.100 -0.012 0.000 0.772 78 G HN 0.203 8.491 8.290 -0.003 0.000 0.585 79 D N 2.178 122.533 120.400 -0.075 0.000 2.133 79 D HA -0.388 4.220 4.640 -0.053 0.000 0.192 79 D C 2.226 178.318 176.300 -0.346 0.000 1.001 79 D CA 3.553 57.479 54.000 -0.122 0.000 0.844 79 D CB -0.360 40.437 40.800 -0.006 0.000 0.944 79 D HN -0.661 7.687 8.370 -0.037 0.000 0.447 80 L N -1.164 119.749 121.223 -0.517 0.000 2.042 80 L HA -0.355 3.363 4.340 -1.036 0.000 0.210 80 L C 1.163 177.882 176.870 -0.252 0.000 1.076 80 L CA 3.351 57.847 54.840 -0.574 0.000 0.749 80 L CB -0.092 41.775 42.059 -0.320 0.000 0.893 80 L HN -0.216 7.687 8.230 -0.389 0.094 0.432 81 E N -1.272 118.872 120.200 -0.094 0.000 2.077 81 E HA -0.454 3.714 4.350 -0.305 0.000 0.193 81 E C 2.307 178.793 176.600 -0.190 0.000 0.989 81 E CA 3.332 59.665 56.400 -0.112 0.000 0.800 81 E CB -0.417 29.326 29.700 0.073 0.000 0.746 81 E HN -0.262 7.963 8.360 -0.050 0.105 0.452 82 K N -2.290 118.031 120.400 -0.132 0.000 2.074 82 K HA -0.353 3.907 4.320 -0.099 0.000 0.209 82 K C 2.840 179.365 176.600 -0.126 0.000 1.048 82 K CA 3.015 59.237 56.287 -0.108 0.000 0.926 82 K CB -0.484 31.977 32.500 -0.066 0.000 0.713 82 K HN -0.450 7.650 8.250 -0.116 0.081 0.444 83 D N -0.584 119.736 120.400 -0.132 0.000 2.107 83 D HA -0.126 4.467 4.640 -0.078 0.000 0.204 83 D C 2.167 178.358 176.300 -0.181 0.000 0.978 83 D CA 3.199 57.136 54.000 -0.104 0.000 0.852 83 D CB -0.050 40.743 40.800 -0.011 0.000 1.008 83 D HN -0.836 7.435 8.370 -0.158 0.004 0.458 84 V N 0.353 120.115 119.914 -0.253 0.000 2.252 84 V HA -0.689 3.284 4.120 -0.246 0.000 0.255 84 V C 1.916 177.780 176.094 -0.384 0.000 1.071 84 V CA 4.503 66.582 62.300 -0.368 0.000 1.050 84 V CB -0.161 31.213 31.823 -0.747 0.000 0.654 84 V HN 0.120 8.165 8.190 -0.242 0.000 0.448 85 M N -4.505 114.864 119.600 -0.385 0.000 2.213 85 M HA -0.329 3.982 4.480 -0.282 0.000 0.263 85 M C 2.097 178.301 176.300 -0.160 0.000 1.062 85 M CA 1.612 56.754 55.300 -0.263 0.000 1.105 85 M CB -1.481 30.996 32.600 -0.205 0.000 1.385 85 M HN -0.073 7.973 8.290 -0.415 -0.005 0.417 86 L N 0.291 121.421 121.223 -0.155 0.000 2.005 86 L HA -0.230 4.057 4.340 -0.090 0.000 0.207 86 L C 1.456 178.275 176.870 -0.085 0.000 1.072 86 L CA 3.001 57.777 54.840 -0.106 0.000 0.744 86 L CB -1.178 40.816 42.059 -0.108 0.000 0.895 86 L HN 0.191 8.179 8.230 -0.180 0.135 0.433 87 L N -1.642 119.490 121.223 -0.153 0.000 2.129 87 L HA -0.315 3.957 4.340 -0.114 0.000 0.212 87 L C 2.133 178.917 176.870 -0.143 0.000 1.087 87 L CA 2.805 57.535 54.840 -0.185 0.000 0.757 87 L CB -0.388 41.436 42.059 -0.390 0.000 0.896 87 L HN 0.352 8.369 8.230 -0.180 0.105 0.434 88 C N -2.757 116.437 119.300 -0.177 0.000 2.543 88 C HA -0.315 4.012 4.460 -0.222 0.000 0.281 88 C C 1.500 176.469 174.990 -0.036 0.000 1.276 88 C CA 4.207 63.124 59.018 -0.167 0.000 1.700 88 C CB -0.406 27.197 27.740 -0.229 0.000 2.093 88 C HN -0.662 7.324 8.230 -0.197 0.126 0.488 89 H N 1.464 120.470 119.070 -0.105 0.000 2.289 89 H HA -0.499 4.018 4.556 -0.065 0.000 0.294 89 H C 1.790 177.112 175.328 -0.010 0.000 1.095 89 H CA 3.956 59.968 56.048 -0.062 0.000 1.256 89 H CB 0.127 29.849 29.762 -0.066 0.000 1.359 89 H HN -0.043 8.264 8.280 0.046 0.000 0.487 90 N N -1.714 117.099 118.700 0.189 0.000 2.096 90 N HA -0.482 4.363 4.740 0.176 0.000 0.195 90 N C 2.114 177.710 175.510 0.144 0.000 1.017 90 N CA 3.112 56.245 53.050 0.139 0.000 0.870 90 N CB -0.643 37.887 38.487 0.071 0.000 1.024 90 N HN 0.059 8.539 8.380 0.166 0.000 0.434 91 A N -0.307 122.605 122.820 0.154 0.000 1.832 91 A HA -0.248 4.234 4.320 0.270 0.000 0.214 91 A C 2.177 179.846 177.584 0.142 0.000 1.200 91 A CA 2.850 55.012 52.037 0.208 0.000 0.610 91 A CB -0.813 18.371 19.000 0.307 0.000 0.842 91 A HN -0.217 7.895 8.150 0.133 0.118 0.444 92 Q N -3.423 116.379 119.800 0.003 0.000 2.344 92 Q HA -0.369 4.043 4.340 0.119 0.000 0.212 92 Q C 1.636 177.663 176.000 0.046 0.000 0.991 92 Q CA 2.527 58.322 55.803 -0.013 0.000 0.897 92 Q CB -0.183 28.420 28.738 -0.225 0.000 0.915 92 Q HN -0.428 7.813 8.270 -0.049 0.000 0.438 93 T N -1.837 112.713 114.554 -0.007 0.000 2.937 93 T HA -0.096 4.263 4.350 0.016 0.000 0.260 93 T C 0.562 175.382 174.700 0.199 0.000 1.051 93 T CA 2.476 64.608 62.100 0.054 0.000 1.141 93 T CB 0.211 69.113 68.868 0.058 0.000 0.879 93 T HN -0.332 7.728 8.240 -0.030 0.161 0.459 94 F N 0.829 120.812 119.950 0.056 0.000 2.164 94 F HA -0.099 4.468 4.527 0.067 0.000 0.287 94 F C -0.327 175.512 175.800 0.066 0.000 1.086 94 F CA 1.214 59.261 58.000 0.078 0.000 1.249 94 F CB 1.211 40.293 39.000 0.138 0.000 1.059 94 F HN -0.364 8.031 8.300 0.330 0.104 0.490 95 N N -0.808 117.979 118.700 0.145 0.000 2.483 95 N HA -0.076 4.614 4.740 -0.084 0.000 0.264 95 N C -0.868 174.687 175.510 0.074 0.000 1.197 95 N CA 0.342 53.422 53.050 0.050 0.000 0.927 95 N CB 0.617 39.182 38.487 0.130 0.000 1.065 95 N HN -0.122 8.325 8.380 0.273 0.097 0.461 96 L N 4.081 125.292 121.223 -0.021 0.000 2.483 96 L HA -0.203 4.102 4.340 -0.059 0.000 0.277 96 L C -0.149 176.657 176.870 -0.107 0.000 1.248 96 L CA 0.882 55.687 54.840 -0.058 0.000 0.825 96 L CB 1.128 43.131 42.059 -0.093 0.000 1.096 96 L HN 0.240 8.428 8.230 -0.071 0.000 0.512 97 E N 1.298 121.307 120.200 -0.318 0.000 2.391 97 E HA -0.153 3.058 4.350 -1.898 0.000 0.255 97 E C 0.190 176.378 176.600 -0.688 0.000 1.187 97 E CA 0.736 56.586 56.400 -0.916 0.000 0.941 97 E CB 0.586 29.893 29.700 -0.655 0.000 1.010 97 E HN -0.003 8.222 8.360 -0.225 0.000 0.458 98 G N -0.613 107.671 108.800 -0.861 0.000 2.468 98 G HA2 -0.285 3.607 3.960 -0.113 0.000 0.311 98 G HA3 -0.285 3.550 3.960 -0.209 0.000 0.311 98 G C -0.719 174.122 174.900 -0.098 0.000 0.942 98 G CA 0.888 45.828 45.100 -0.268 0.000 0.893 98 G HN 0.217 7.579 8.290 -1.546 0.000 0.513 99 S N -1.602 114.079 115.700 -0.032 0.000 2.719 99 S HA 0.105 4.574 4.470 -0.001 0.000 0.285 99 S C 0.824 175.490 174.600 0.110 0.000 1.137 99 S CA -1.220 57.003 58.200 0.038 0.000 1.012 99 S CB 2.144 65.365 63.200 0.036 0.000 1.134 99 S HN -0.801 7.438 8.310 -0.053 0.039 0.544 100 Q N 2.513 122.359 119.800 0.076 0.000 2.016 100 Q HA -0.172 4.219 4.340 0.084 0.000 0.200 100 Q C 1.703 177.773 176.000 0.116 0.000 0.978 100 Q CA 3.348 59.200 55.803 0.081 0.000 0.833 100 Q CB -0.077 28.687 28.738 0.044 0.000 0.895 100 Q HN 0.580 8.878 8.270 0.046 0.000 0.427 101 I N -2.363 118.272 120.570 0.109 0.000 2.546 101 I HA -0.263 3.981 4.170 0.124 0.000 0.255 101 I C 1.640 177.886 176.117 0.215 0.000 1.163 101 I CA 0.498 61.874 61.300 0.127 0.000 1.457 101 I CB -1.497 36.528 38.000 0.041 0.000 1.092 101 I HN -0.098 8.161 8.210 0.081 0.000 0.434 102 Y N 1.658 122.007 120.300 0.082 0.000 2.034 102 Y HA -0.630 3.972 4.550 0.086 0.000 0.269 102 Y C 1.528 177.477 175.900 0.082 0.000 1.125 102 Y CA 4.342 62.486 58.100 0.074 0.000 1.097 102 Y CB -0.206 38.273 38.460 0.032 0.000 0.978 102 Y HN -0.275 8.066 8.280 0.279 0.106 0.480 103 E N -2.638 117.738 120.200 0.295 0.000 2.113 103 E HA -0.557 3.901 4.350 0.180 0.000 0.210 103 E C 2.309 178.950 176.600 0.068 0.000 1.040 103 E CA 3.464 59.966 56.400 0.170 0.000 0.847 103 E CB -0.453 29.349 29.700 0.170 0.000 0.755 103 E HN -0.697 7.909 8.360 0.410 0.000 0.459 104 D N -1.674 118.803 120.400 0.127 0.000 2.127 104 D HA -0.387 4.335 4.640 0.138 0.000 0.190 104 D C 2.391 178.701 176.300 0.017 0.000 1.000 104 D CA 3.337 57.426 54.000 0.149 0.000 0.839 104 D CB -0.769 40.228 40.800 0.329 0.000 0.955 104 D HN -0.589 7.882 8.370 0.165 -0.002 0.446 105 S N -0.147 115.552 115.700 -0.001 0.000 2.378 105 S HA -0.426 3.845 4.470 -0.333 0.000 0.229 105 S C 1.936 176.405 174.600 -0.218 0.000 1.052 105 S CA 3.514 61.604 58.200 -0.183 0.000 1.084 105 S CB -0.440 62.652 63.200 -0.180 0.000 0.950 105 S HN -0.314 8.069 8.310 0.122 0.000 0.440 106 I N 2.082 122.523 120.570 -0.215 0.000 2.208 106 I HA -0.390 3.676 4.170 -0.174 0.000 0.245 106 I C 1.800 177.844 176.117 -0.122 0.000 1.097 106 I CA 3.280 64.482 61.300 -0.164 0.000 1.363 106 I CB -0.369 37.558 38.000 -0.121 0.000 1.051 106 I HN -0.904 7.159 8.210 -0.248 -0.002 0.413 107 V N -0.179 119.672 119.914 -0.105 0.000 2.223 107 V HA -0.509 3.540 4.120 -0.118 0.000 0.244 107 V C 1.805 177.734 176.094 -0.275 0.000 1.045 107 V CA 3.638 65.851 62.300 -0.144 0.000 1.000 107 V CB -0.916 30.875 31.823 -0.054 0.000 0.635 107 V HN -0.329 7.715 8.190 -0.075 0.101 0.445 108 L N -2.759 118.306 121.223 -0.263 0.000 2.103 108 L HA -0.560 3.572 4.340 -0.347 0.000 0.215 108 L C 2.660 179.420 176.870 -0.183 0.000 1.080 108 L CA 3.255 57.935 54.840 -0.267 0.000 0.764 108 L CB -1.289 40.612 42.059 -0.263 0.000 0.890 108 L HN 0.018 8.129 8.230 -0.198 0.000 0.435 109 Q N -2.344 117.363 119.800 -0.156 0.000 2.020 109 Q HA -0.423 3.889 4.340 -0.047 0.000 0.202 109 Q C 2.456 178.444 176.000 -0.021 0.000 0.982 109 Q CA 3.435 59.194 55.803 -0.073 0.000 0.838 109 Q CB -0.391 28.293 28.738 -0.089 0.000 0.899 109 Q HN -0.414 7.730 8.270 -0.181 0.017 0.423 110 S N -0.429 115.221 115.700 -0.083 0.000 2.402 110 S HA -0.313 4.139 4.470 -0.031 0.000 0.233 110 S C 2.256 176.801 174.600 -0.092 0.000 1.030 110 S CA 3.173 61.330 58.200 -0.072 0.000 1.003 110 S CB -0.341 62.809 63.200 -0.082 0.000 0.813 110 S HN -0.593 7.581 8.310 -0.114 0.067 0.477 111 V N 0.639 120.440 119.914 -0.188 0.000 2.453 111 V HA -0.395 3.639 4.120 -0.143 0.000 0.247 111 V C 1.119 177.184 176.094 -0.049 0.000 1.048 111 V CA 3.937 66.123 62.300 -0.190 0.000 1.049 111 V CB -0.304 31.256 31.823 -0.439 0.000 0.672 111 V HN -0.298 7.627 8.190 -0.260 0.109 0.457 112 F N 2.189 122.056 119.950 -0.137 0.000 2.046 112 F HA -0.472 4.010 4.527 -0.076 0.000 0.297 112 F C 0.946 176.706 175.800 -0.066 0.000 1.123 112 F CA 4.439 62.387 58.000 -0.087 0.000 1.199 112 F CB -0.181 38.773 39.000 -0.078 0.000 0.972 112 F HN -0.415 7.853 8.300 0.101 0.093 0.474 113 K N -2.631 117.744 120.400 -0.041 0.000 2.001 113 K HA -0.525 3.651 4.320 -0.239 0.000 0.214 113 K C 2.460 178.959 176.600 -0.168 0.000 1.050 113 K CA 3.566 59.774 56.287 -0.132 0.000 0.934 113 K CB -0.659 31.838 32.500 -0.004 0.000 0.718 113 K HN -0.475 7.874 8.250 0.164 0.000 0.443 114 S N -1.162 114.478 115.700 -0.100 0.000 2.368 114 S HA -0.386 4.044 4.470 -0.066 0.000 0.226 114 S C 1.809 176.344 174.600 -0.109 0.000 1.044 114 S CA 2.966 61.119 58.200 -0.080 0.000 1.062 114 S CB -0.125 63.051 63.200 -0.041 0.000 0.931 114 S HN -0.761 7.508 8.310 -0.067 0.000 0.440 115 A N 1.000 123.738 122.820 -0.137 0.000 1.884 115 A HA -0.328 4.086 4.320 -0.087 -0.147 0.219 115 A C 1.575 179.052 177.584 -0.178 0.000 1.197 115 A CA 2.856 54.807 52.037 -0.144 0.000 0.637 115 A CB -0.688 18.212 19.000 -0.167 0.000 0.827 115 A HN -0.089 7.982 8.150 -0.133 0.000 0.450 116 R N -4.772 115.559 120.500 -0.282 0.000 2.165 116 R HA -0.404 3.787 4.340 -0.248 0.000 0.254 116 R C 2.397 178.612 176.300 -0.141 0.000 1.153 116 R CA 2.743 58.695 56.100 -0.247 0.000 0.971 116 R CB -0.236 29.889 30.300 -0.291 0.000 0.878 116 R HN -0.642 7.390 8.270 -0.397 0.000 0.449 117 Q N -3.478 116.252 119.800 -0.115 0.000 2.103 117 Q HA 0.055 4.355 4.340 -0.068 0.000 0.193 117 Q C 1.068 177.034 176.000 -0.058 0.000 0.986 117 Q CA 0.615 56.374 55.803 -0.074 0.000 0.834 117 Q CB 1.074 29.777 28.738 -0.060 0.000 0.915 117 Q HN -0.406 7.678 8.270 -0.130 0.108 0.483 118 S N 1.237 116.906 115.700 -0.052 0.000 2.560 118 S HA -0.209 4.244 4.470 -0.028 0.000 0.323 118 S C -0.426 174.152 174.600 -0.037 0.000 1.191 118 S CA 1.324 59.503 58.200 -0.035 0.000 1.231 118 S CB -0.635 62.551 63.200 -0.023 0.000 1.224 118 S HN -0.398 7.878 8.310 -0.056 0.000 0.545 119 G N 5.670 114.451 108.800 -0.033 0.000 2.947 119 G HA2 0.376 4.319 3.960 -0.027 0.000 0.293 119 G HA3 0.376 4.313 3.960 -0.038 0.000 0.293 119 G C -2.746 172.141 174.900 -0.021 0.000 1.243 119 G CA -0.403 44.679 45.100 -0.030 0.000 0.802 119 G HN -0.657 7.615 8.290 -0.030 0.000 0.560 120 P HA -0.025 4.388 4.420 -0.011 0.000 0.226 120 P C 0.046 177.338 177.300 -0.013 0.000 1.153 120 P CA 0.377 63.469 63.100 -0.013 0.000 0.777 120 P CB 0.393 32.086 31.700 -0.011 0.000 0.794 121 S N 1.022 116.713 115.700 -0.016 0.000 2.752 121 S HA -0.119 4.344 4.470 -0.012 0.000 0.329 121 S C -0.421 174.171 174.600 -0.013 0.000 1.204 121 S CA 1.593 59.784 58.200 -0.015 0.000 1.252 121 S CB -0.239 62.950 63.200 -0.019 0.000 1.053 121 S HN -0.070 8.182 8.310 -0.020 0.046 0.533 122 S N 5.368 121.062 115.700 -0.010 0.000 2.667 122 S HA 0.128 4.592 4.470 -0.009 0.000 0.304 122 S C 0.360 174.956 174.600 -0.007 0.000 1.135 122 S CA -0.840 57.355 58.200 -0.008 0.000 1.125 122 S CB 0.394 63.590 63.200 -0.007 0.000 0.996 122 S HN 0.062 8.367 8.310 -0.009 0.000 0.474 123 G N 0.000 108.796 108.800 -0.007 0.000 5.446 123 G HA2 0.000 nan 3.960 nan 0.000 0.244 123 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 123 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 123 G HN 0.000 8.285 8.290 -0.008 0.000 0.925