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 1wjr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPID LITVGSLIEL QDSQNPFQYW IVSVIENVGG RLRLRYVGLE DATA SEQUENCE DTESYDQWLF YLDYRLRPVG WCQENKYRMD PPSEIYPLKM ASEWKCTLEK DATA SEQUENCE SLIDAAKFPL PMEVFKDHAD LSGPSSG 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 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N 0.633 116.339 115.700 0.010 0.000 2.582 2 S HA 0.070 4.550 4.470 0.018 0.000 0.296 2 S C -1.670 172.935 174.600 0.009 0.000 1.118 2 S CA 0.104 58.313 58.200 0.015 0.000 0.947 2 S CB 1.144 64.359 63.200 0.025 0.000 1.131 2 S HN -0.156 8.157 8.310 0.004 0.000 0.453 3 S N 5.843 121.550 115.700 0.010 0.000 2.577 3 S HA 0.355 4.825 4.470 -0.000 0.000 0.294 3 S C 0.196 174.803 174.600 0.011 0.000 1.161 3 S CA -0.336 57.867 58.200 0.005 0.000 1.143 3 S CB -0.204 62.997 63.200 0.002 0.000 0.991 3 S HN 0.231 8.548 8.310 0.013 0.000 0.475 4 G N 3.493 112.302 108.800 0.015 0.000 3.075 4 G HA2 0.287 4.262 3.960 0.025 0.000 0.156 4 G HA3 0.287 4.268 3.960 0.035 0.000 0.156 4 G C -1.089 173.822 174.900 0.018 0.000 1.403 4 G CA -0.495 44.619 45.100 0.024 0.000 1.033 4 G HN 0.074 8.370 8.290 0.010 0.000 0.589 5 S N -0.672 115.044 115.700 0.027 0.000 2.606 5 S HA -0.034 4.446 4.470 0.017 0.000 0.257 5 S C -0.015 174.589 174.600 0.006 0.000 1.327 5 S CA -0.318 57.895 58.200 0.021 0.000 0.984 5 S CB 0.806 64.027 63.200 0.035 0.000 0.941 5 S HN -0.292 8.042 8.310 0.039 0.000 0.576 6 S N 1.802 117.503 115.700 0.002 0.000 2.411 6 S HA 0.095 4.552 4.470 -0.022 0.000 0.304 6 S C -0.457 174.131 174.600 -0.020 0.000 1.098 6 S CA 0.243 58.435 58.200 -0.013 0.000 1.068 6 S CB -1.049 62.145 63.200 -0.011 0.000 1.032 6 S HN 0.265 8.580 8.310 0.008 0.000 0.511 7 G N 4.592 113.364 108.800 -0.047 0.000 2.664 7 G HA2 0.339 4.263 3.960 -0.059 0.000 0.303 7 G HA3 0.339 4.266 3.960 -0.056 0.000 0.303 7 G C -2.646 172.158 174.900 -0.159 0.000 1.243 7 G CA 0.377 45.431 45.100 -0.076 0.000 0.826 7 G HN -0.605 7.651 8.290 -0.055 0.000 0.498 8 P HA 0.080 4.312 4.420 -0.314 0.000 0.223 8 P C 0.816 177.844 177.300 -0.454 0.000 1.151 8 P CA 1.540 64.383 63.100 -0.428 0.000 0.787 8 P CB 0.298 31.577 31.700 -0.701 0.000 0.788 9 I N -2.105 118.231 120.570 -0.390 0.000 2.286 9 I HA -0.309 3.678 4.170 -0.304 0.000 0.248 9 I C 0.744 176.769 176.117 -0.155 0.000 1.115 9 I CA 2.145 63.298 61.300 -0.245 0.000 1.392 9 I CB -0.966 36.980 38.000 -0.089 0.000 1.065 9 I HN -0.089 7.876 8.210 -0.338 0.043 0.418 10 D N -1.924 118.399 120.400 -0.129 0.000 2.234 10 D HA -0.135 4.463 4.640 -0.070 0.000 0.205 10 D C 1.547 177.784 176.300 -0.103 0.000 0.962 10 D CA 1.646 55.592 54.000 -0.090 0.000 0.855 10 D CB 0.634 41.394 40.800 -0.067 0.000 0.951 10 D HN -0.747 7.528 8.370 -0.137 0.013 0.500 11 L N -2.021 119.116 121.223 -0.144 0.000 2.056 11 L HA -0.229 4.040 4.340 -0.118 0.000 0.207 11 L C 1.073 177.861 176.870 -0.137 0.000 1.078 11 L CA 1.679 56.430 54.840 -0.148 0.000 0.749 11 L CB 0.593 42.533 42.059 -0.199 0.000 0.901 11 L HN -0.843 7.146 8.230 -0.176 0.135 0.433 12 I N -3.097 117.381 120.570 -0.154 0.000 2.474 12 I HA -0.200 3.911 4.170 -0.099 0.000 0.287 12 I C -0.797 175.273 176.117 -0.078 0.000 1.048 12 I CA 0.832 62.064 61.300 -0.113 0.000 1.383 12 I CB 0.654 38.584 38.000 -0.117 0.000 1.412 12 I HN -0.693 7.402 8.210 -0.192 0.000 0.531 13 T N 4.954 119.478 114.554 -0.050 0.000 2.886 13 T HA 0.261 4.585 4.350 -0.044 0.000 0.292 13 T C -0.303 174.374 174.700 -0.039 0.000 1.012 13 T CA -1.888 60.190 62.100 -0.037 0.000 0.982 13 T CB 2.679 71.539 68.868 -0.013 0.000 1.018 13 T HN -0.215 8.001 8.240 -0.040 0.000 0.451 14 V N 6.696 126.580 119.914 -0.051 0.000 2.780 14 V HA -0.611 3.458 4.120 -0.084 0.000 0.301 14 V C 0.524 176.574 176.094 -0.074 0.000 1.168 14 V CA 2.514 64.773 62.300 -0.068 0.000 1.305 14 V CB 0.368 32.153 31.823 -0.064 0.000 0.858 14 V HN 0.536 8.698 8.190 -0.046 0.000 0.502 15 G N 7.185 115.930 108.800 -0.090 0.000 2.313 15 G HA2 -0.336 3.581 3.960 -0.126 0.000 0.215 15 G HA3 -0.336 3.530 3.960 -0.156 0.000 0.215 15 G C -0.419 174.427 174.900 -0.089 0.000 1.023 15 G CA -0.244 44.785 45.100 -0.119 0.000 0.626 15 G HN 0.562 8.681 8.290 -0.092 0.116 0.503 16 S N 4.412 120.088 115.700 -0.040 0.000 2.626 16 S HA -0.291 4.205 4.470 0.042 0.000 0.303 16 S C -0.527 174.078 174.600 0.008 0.000 1.256 16 S CA 2.929 61.135 58.200 0.009 0.000 1.069 16 S CB 0.607 63.818 63.200 0.018 0.000 0.807 16 S HN -0.198 8.007 8.310 -0.040 0.081 0.500 17 L N 7.309 128.550 121.223 0.029 0.000 2.305 17 L HA 0.374 4.859 4.340 -0.002 -0.146 0.281 17 L C -1.220 175.682 176.870 0.053 0.000 1.085 17 L CA 0.109 54.962 54.840 0.021 0.000 0.813 17 L CB 1.369 43.435 42.059 0.013 0.000 1.157 17 L HN 0.349 8.611 8.230 0.053 0.000 0.436 18 I N 3.692 124.283 120.570 0.035 0.000 3.095 18 I HA 0.258 4.469 4.170 0.067 0.000 0.310 18 I C -1.897 174.226 176.117 0.010 0.000 1.196 18 I CA -1.557 59.767 61.300 0.041 0.000 0.985 18 I CB 4.305 42.336 38.000 0.052 0.000 1.250 18 I HN 0.676 8.893 8.210 0.013 0.000 0.446 19 E N 0.757 120.954 120.200 -0.005 0.000 2.283 19 E HA 0.781 5.315 4.350 0.064 -0.146 0.267 19 E C -1.162 175.474 176.600 0.059 0.000 1.045 19 E CA -1.500 54.930 56.400 0.050 0.000 0.884 19 E CB 3.086 32.849 29.700 0.106 0.000 1.106 19 E HN 0.486 8.818 8.360 -0.047 0.000 0.408 20 L N 0.829 122.166 121.223 0.189 0.000 2.424 20 L HA 0.421 4.964 4.340 0.095 -0.146 0.258 20 L C -2.479 174.597 176.870 0.342 0.000 0.995 20 L CA -1.072 53.888 54.840 0.200 0.000 0.821 20 L CB 4.290 46.474 42.059 0.209 0.000 1.383 20 L HN 0.262 8.648 8.230 0.261 0.000 0.410 21 Q N 2.006 121.959 119.800 0.255 0.000 2.204 21 Q HA 0.150 4.636 4.340 0.244 0.000 0.254 21 Q C -1.447 174.590 176.000 0.060 0.000 0.981 21 Q CA -1.175 54.746 55.803 0.198 0.000 0.897 21 Q CB 2.514 31.364 28.738 0.187 0.000 1.273 21 Q HN 0.276 8.628 8.270 0.137 0.000 0.464 22 D N 1.609 121.975 120.400 -0.058 0.000 2.193 22 D HA 0.265 4.905 4.640 0.000 0.000 0.244 22 D C 0.406 176.679 176.300 -0.045 0.000 1.064 22 D CA -1.334 52.635 54.000 -0.051 0.000 0.845 22 D CB 2.883 43.620 40.800 -0.106 0.000 1.148 22 D HN -0.436 7.824 8.370 -0.184 0.000 0.464 23 S N 5.757 121.453 115.700 -0.007 0.000 2.387 23 S HA -0.278 4.204 4.470 0.020 0.000 0.230 23 S C 1.198 175.784 174.600 -0.023 0.000 1.035 23 S CA 2.752 60.954 58.200 0.003 0.000 1.014 23 S CB -0.154 63.059 63.200 0.022 0.000 0.836 23 S HN 0.443 8.760 8.310 0.013 0.000 0.466 24 Q N -0.568 119.209 119.800 -0.038 0.000 2.226 24 Q HA 0.028 4.348 4.340 -0.033 0.000 0.199 24 Q C -0.461 175.504 176.000 -0.059 0.000 0.945 24 Q CA 1.027 56.804 55.803 -0.042 0.000 0.861 24 Q CB 1.046 29.760 28.738 -0.040 0.000 0.953 24 Q HN -0.661 7.804 8.270 -0.039 -0.218 0.490 25 N N -0.546 118.105 118.700 -0.082 0.000 2.678 25 N HA 0.376 5.088 4.740 -0.047 0.000 0.231 25 N C -1.622 173.767 175.510 -0.202 0.000 1.038 25 N CA -3.154 49.839 53.050 -0.094 0.000 0.932 25 N CB 1.397 39.837 38.487 -0.080 0.000 1.176 25 N HN -0.858 7.657 8.380 -0.085 -0.186 0.511 26 P HA 0.020 4.249 4.420 -0.320 0.000 0.216 26 P C -0.298 176.644 177.300 -0.596 0.000 1.153 26 P CA 1.707 64.550 63.100 -0.428 0.000 0.844 26 P CB 0.430 31.815 31.700 -0.526 0.000 0.787 27 F N -4.261 115.546 119.950 -0.238 0.000 2.234 27 F HA -0.151 4.327 4.527 -0.083 0.000 0.299 27 F C 0.116 175.736 175.800 -0.301 0.000 1.087 27 F CA 1.997 59.889 58.000 -0.180 0.000 1.340 27 F CB -0.445 38.514 39.000 -0.069 0.000 1.031 27 F HN -0.632 7.446 8.300 -0.369 0.000 0.500 28 Q N -2.643 117.034 119.800 -0.204 0.000 2.259 28 Q HA 0.242 4.834 4.340 0.086 -0.200 0.246 28 Q C -1.269 174.471 176.000 -0.434 0.000 0.920 28 Q CA -0.576 55.141 55.803 -0.143 0.000 0.895 28 Q CB 2.274 30.994 28.738 -0.030 0.000 1.220 28 Q HN -0.423 8.019 8.270 -0.147 -0.260 0.439 29 Y N 1.110 121.542 120.300 0.222 0.000 2.669 29 Y HA 0.511 5.281 4.550 0.227 -0.083 0.335 29 Y C -1.875 174.221 175.900 0.327 0.000 1.116 29 Y CA -1.672 56.585 58.100 0.262 0.000 1.081 29 Y CB 4.389 43.056 38.460 0.345 0.000 1.297 29 Y HN -0.309 8.174 8.280 0.338 0.000 0.484 30 W N -2.018 119.423 121.300 0.234 0.000 3.074 30 W HA 0.328 5.040 4.660 0.086 0.000 0.332 30 W C -3.021 173.593 176.519 0.157 0.000 1.253 30 W CA -1.412 56.000 57.345 0.112 0.000 1.180 30 W CB 4.250 33.691 29.460 -0.033 0.000 1.445 30 W HN 0.194 8.698 8.180 0.540 0.000 0.573 31 I N 2.416 122.439 120.570 -0.911 0.000 2.353 31 I HA 0.551 4.678 4.170 -0.214 -0.085 0.293 31 I C -0.995 174.907 176.117 -0.358 0.000 0.992 31 I CA -0.305 60.660 61.300 -0.557 0.000 1.268 31 I CB 0.711 38.360 38.000 -0.585 0.000 1.387 31 I HN 0.247 7.155 8.210 -2.171 0.000 0.478 32 V N 0.702 120.587 119.914 -0.048 0.000 3.126 32 V HA 0.609 4.810 4.120 0.134 0.000 0.314 32 V C -2.119 173.981 176.094 0.009 0.000 1.138 32 V CA -2.949 59.392 62.300 0.069 0.000 1.034 32 V CB 3.607 35.511 31.823 0.134 0.000 1.075 32 V HN 0.808 8.975 8.190 -0.038 0.000 0.442 33 S N -0.264 115.438 115.700 0.004 0.000 2.594 33 S HA 0.342 4.924 4.470 -0.029 -0.130 0.296 33 S C 0.388 174.949 174.600 -0.065 0.000 1.124 33 S CA -1.628 56.554 58.200 -0.031 0.000 1.011 33 S CB 1.913 65.092 63.200 -0.036 0.000 1.016 33 S HN -0.201 8.124 8.310 0.024 0.000 0.485 34 V N 8.864 128.733 119.914 -0.075 0.000 2.486 34 V HA -0.276 3.756 4.120 -0.147 0.000 0.290 34 V C -0.187 175.825 176.094 -0.137 0.000 0.991 34 V CA 1.917 64.147 62.300 -0.116 0.000 1.142 34 V CB -0.781 30.986 31.823 -0.094 0.000 0.926 34 V HN 0.727 8.885 8.190 -0.053 0.000 0.472 35 I N 8.389 128.843 120.570 -0.192 0.000 2.480 35 I HA -0.081 4.015 4.170 -0.124 0.000 0.251 35 I C 0.331 176.342 176.117 -0.178 0.000 1.124 35 I CA 0.388 61.583 61.300 -0.176 0.000 1.444 35 I CB 0.034 37.915 38.000 -0.198 0.000 1.098 35 I HN 0.550 8.505 8.210 -0.247 0.107 0.428 36 E N -3.280 116.764 120.200 -0.261 0.000 2.380 36 E HA 0.159 4.438 4.350 -0.119 0.000 0.281 36 E C -2.301 174.168 176.600 -0.217 0.000 0.999 36 E CA -0.818 55.463 56.400 -0.198 0.000 0.800 36 E CB 4.444 34.056 29.700 -0.147 0.000 1.228 36 E HN -0.511 7.638 8.360 -0.353 0.000 0.436 37 N N 3.656 122.296 118.700 -0.099 0.000 2.524 37 N HA 0.392 5.295 4.740 -0.099 -0.222 0.261 37 N C -0.668 174.855 175.510 0.021 0.000 0.998 37 N CA -0.861 52.150 53.050 -0.065 0.000 0.915 37 N CB 0.669 39.115 38.487 -0.068 0.000 1.187 37 N HN 0.343 8.686 8.380 -0.062 0.000 0.507 38 V N 7.193 127.166 119.914 0.098 0.000 2.239 38 V HA 0.089 4.280 4.120 0.119 0.000 0.267 38 V C 0.339 176.539 176.094 0.178 0.000 1.056 38 V CA -1.046 61.351 62.300 0.162 0.000 0.830 38 V CB 0.360 32.341 31.823 0.264 0.000 1.090 38 V HN 0.259 8.399 8.190 0.104 0.112 0.459 39 G N 8.198 117.077 108.800 0.132 0.000 2.323 39 G HA2 -0.424 3.618 3.960 0.137 0.000 0.292 39 G HA3 -0.424 3.660 3.960 0.206 0.000 0.292 39 G C 0.385 175.434 174.900 0.247 0.000 1.040 39 G CA 0.531 45.738 45.100 0.179 0.000 0.942 39 G HN 0.599 8.944 8.290 0.091 0.000 0.506 40 G N -3.695 105.110 108.800 0.009 0.000 2.213 40 G HA2 -0.475 3.262 3.960 -0.370 0.000 0.226 40 G HA3 -0.475 2.857 3.960 -1.046 0.000 0.226 40 G C -1.050 173.480 174.900 -0.616 0.000 0.992 40 G CA -0.379 44.399 45.100 -0.536 0.000 0.632 40 G HN 0.174 8.757 8.290 -0.001 -0.293 0.511 41 R N 2.523 123.038 120.500 0.026 0.000 2.429 41 R HA 0.166 4.800 4.340 0.293 -0.118 0.302 41 R C -0.909 175.393 176.300 0.003 0.000 1.268 41 R CA -0.505 55.727 56.100 0.219 0.000 1.090 41 R CB -0.253 30.342 30.300 0.491 0.000 1.102 41 R HN -0.527 7.613 8.270 0.143 0.216 0.522 42 L N 4.992 126.153 121.223 -0.103 0.000 2.261 42 L HA 0.456 4.865 4.340 -0.257 -0.222 0.289 42 L C -0.487 176.144 176.870 -0.398 0.000 1.059 42 L CA -1.708 52.998 54.840 -0.224 0.000 0.816 42 L CB -0.905 41.072 42.059 -0.137 0.000 1.191 42 L HN 0.575 8.763 8.230 -0.070 0.000 0.431 43 R N 6.495 126.531 120.500 -0.772 0.000 2.419 43 R HA 0.179 3.930 4.340 -1.189 -0.124 0.305 43 R C -1.053 174.914 176.300 -0.554 0.000 1.242 43 R CA -0.800 54.617 56.100 -1.139 0.000 1.105 43 R CB -0.198 28.960 30.300 -1.904 0.000 1.116 43 R HN 0.448 8.284 8.270 -0.723 0.000 0.523 44 L N 5.082 126.095 121.223 -0.350 0.000 2.436 44 L HA 0.050 4.285 4.340 -0.175 0.000 0.265 44 L C -1.035 175.703 176.870 -0.219 0.000 1.168 44 L CA -0.001 54.716 54.840 -0.205 0.000 0.815 44 L CB 0.943 42.934 42.059 -0.113 0.000 1.109 44 L HN 0.196 8.234 8.230 -0.320 0.000 0.462 45 R N -0.309 120.101 120.500 -0.149 0.000 2.549 45 R HA 0.260 4.399 4.340 -0.334 0.000 0.291 45 R C -0.796 175.532 176.300 0.047 0.000 1.164 45 R CA -0.674 55.336 56.100 -0.151 0.000 0.973 45 R CB 2.962 33.222 30.300 -0.067 0.000 1.210 45 R HN -0.019 8.204 8.270 -0.080 0.000 0.422 46 Y N 5.730 126.195 120.300 0.275 0.000 2.954 46 Y HA -0.235 4.703 4.550 0.647 0.000 0.351 46 Y C 0.969 177.186 175.900 0.529 0.000 1.282 46 Y CA 0.833 59.227 58.100 0.490 0.000 1.614 46 Y CB -1.381 37.258 38.460 0.299 0.000 1.183 46 Y HN 0.684 8.484 8.280 -0.801 0.000 0.566 47 V N -1.649 118.692 119.914 0.711 0.000 2.720 47 V HA -0.360 3.932 4.120 0.287 0.000 0.307 47 V C 0.858 177.295 176.094 0.571 0.000 1.071 47 V CA 1.434 64.008 62.300 0.457 0.000 1.199 47 V CB -0.254 31.715 31.823 0.242 0.000 0.900 47 V HN -0.565 8.050 8.190 0.708 0.000 0.494 48 G N 4.387 113.369 108.800 0.305 0.000 2.339 48 G HA2 -0.268 3.731 3.960 0.065 0.000 0.209 48 G HA3 -0.268 3.780 3.960 0.146 0.000 0.209 48 G C 0.010 174.960 174.900 0.083 0.000 1.015 48 G CA 0.337 45.527 45.100 0.151 0.000 0.635 48 G HN 0.065 8.483 8.290 0.213 0.000 0.499 49 L N 1.087 122.443 121.223 0.222 0.000 2.728 49 L HA 0.125 4.537 4.340 0.121 0.000 0.235 49 L C -0.590 176.354 176.870 0.124 0.000 1.197 49 L CA -0.936 54.021 54.840 0.194 0.000 0.992 49 L CB -0.851 41.421 42.059 0.355 0.000 1.263 49 L HN -0.708 7.657 8.230 0.351 0.077 0.484 50 E N -2.113 118.142 120.200 0.091 0.000 2.097 50 E HA -0.463 3.916 4.350 0.049 0.000 0.196 50 E C 0.282 176.899 176.600 0.027 0.000 1.000 50 E CA 2.257 58.686 56.400 0.049 0.000 0.804 50 E CB -0.362 29.357 29.700 0.030 0.000 0.740 50 E HN -0.300 8.021 8.360 0.100 0.099 0.454 51 D N -1.065 119.347 120.400 0.021 0.000 2.087 51 D HA -0.244 4.398 4.640 0.002 0.000 0.192 51 D C -0.018 176.284 176.300 0.003 0.000 0.993 51 D CA 1.970 55.974 54.000 0.007 0.000 0.828 51 D CB -0.333 40.467 40.800 0.000 0.000 0.968 51 D HN 0.093 8.470 8.370 0.023 0.007 0.448 52 T N 0.305 114.863 114.554 0.008 0.000 2.898 52 T HA -0.097 4.229 4.350 -0.040 0.000 0.301 52 T C -1.277 173.404 174.700 -0.031 0.000 1.049 52 T CA 0.838 62.921 62.100 -0.028 0.000 1.095 52 T CB 1.008 69.845 68.868 -0.052 0.000 0.976 52 T HN -0.217 8.040 8.240 0.028 0.000 0.539 53 E N 3.113 123.273 120.200 -0.065 0.000 4.044 53 E HA 0.241 4.585 4.350 -0.011 0.000 0.216 53 E C -1.503 175.053 176.600 -0.072 0.000 1.104 53 E CA -0.911 55.468 56.400 -0.036 0.000 1.383 53 E CB -0.888 28.811 29.700 -0.001 0.000 1.195 53 E HN 0.181 8.488 8.360 -0.088 0.000 0.442 54 S N -0.310 115.279 115.700 -0.186 0.000 2.830 54 S HA 0.088 4.493 4.470 -0.108 0.000 0.249 54 S C 0.233 174.753 174.600 -0.133 0.000 1.084 54 S CA 0.964 59.019 58.200 -0.240 0.000 0.852 54 S CB 1.056 63.974 63.200 -0.469 0.000 0.802 54 S HN -0.359 7.809 8.310 -0.237 0.000 0.481 55 Y N 2.955 123.303 120.300 0.080 0.000 2.873 55 Y HA 0.107 4.714 4.550 0.095 0.000 0.375 55 Y C -1.775 174.118 175.900 -0.011 0.000 1.070 55 Y CA -2.829 55.324 58.100 0.089 0.000 1.644 55 Y CB -2.275 36.288 38.460 0.173 0.000 1.495 55 Y HN -0.008 8.055 8.280 -0.362 0.000 0.494 56 D N -2.535 117.918 120.400 0.088 0.000 2.466 56 D HA -0.048 4.519 4.640 -0.122 0.000 0.262 56 D C -0.652 175.655 176.300 0.012 0.000 1.177 56 D CA -0.722 53.276 54.000 -0.003 0.000 1.035 56 D CB 1.846 42.691 40.800 0.075 0.000 1.105 56 D HN -0.679 7.640 8.370 0.098 0.109 0.551 57 Q N -1.502 118.289 119.800 -0.013 0.000 2.327 57 Q HA 0.149 4.602 4.340 0.188 0.000 0.265 57 Q C -2.367 173.677 176.000 0.073 0.000 0.993 57 Q CA -0.487 55.358 55.803 0.070 0.000 0.885 57 Q CB 3.505 32.217 28.738 -0.043 0.000 1.379 57 Q HN 0.238 8.449 8.270 -0.100 0.000 0.408 58 W N 4.447 125.741 121.300 -0.010 0.000 2.520 58 W HA 0.282 5.077 4.660 0.005 -0.132 0.323 58 W C -0.755 175.779 176.519 0.025 0.000 1.062 58 W CA -0.983 56.368 57.345 0.010 0.000 1.215 58 W CB 1.432 30.905 29.460 0.023 0.000 1.340 58 W HN 0.371 8.805 8.180 0.424 0.000 0.516 59 L N -0.197 121.140 121.223 0.190 0.000 2.600 59 L HA 0.373 4.825 4.340 0.187 0.000 0.257 59 L C -2.462 174.517 176.870 0.183 0.000 1.048 59 L CA -1.315 53.618 54.840 0.154 0.000 0.869 59 L CB 4.750 46.840 42.059 0.052 0.000 1.482 59 L HN 0.388 8.677 8.230 0.098 0.000 0.408 60 F N -1.028 118.923 119.950 0.002 0.000 2.458 60 F HA 0.689 5.469 4.527 0.033 -0.234 0.330 60 F C 0.776 176.542 175.800 -0.055 0.000 1.082 60 F CA -2.323 55.656 58.000 -0.036 0.000 0.995 60 F CB 3.179 42.104 39.000 -0.124 0.000 1.170 60 F HN 0.041 8.475 8.300 0.223 0.000 0.478 61 Y N 1.943 122.089 120.300 -0.257 0.000 2.556 61 Y HA -0.284 4.259 4.550 -0.012 0.000 0.290 61 Y C -1.130 174.848 175.900 0.129 0.000 1.149 61 Y CA 1.131 59.194 58.100 -0.063 0.000 1.329 61 Y CB -0.546 37.824 38.460 -0.151 0.000 0.975 61 Y HN -0.196 7.620 8.280 -0.773 0.000 0.561 62 L N -2.120 118.970 121.223 -0.221 0.000 2.805 62 L HA 0.069 4.421 4.340 0.020 0.000 0.237 62 L C -0.278 176.618 176.870 0.043 0.000 1.252 62 L CA -0.433 54.360 54.840 -0.078 0.000 1.064 62 L CB -0.740 41.235 42.059 -0.140 0.000 1.361 62 L HN -0.384 7.697 8.230 -0.108 0.084 0.474 63 D N -0.800 119.625 120.400 0.042 0.000 2.384 63 D HA 0.113 4.775 4.640 0.036 0.000 0.250 63 D C -0.325 175.964 176.300 -0.020 0.000 1.029 63 D CA -1.424 52.564 54.000 -0.021 0.000 0.990 63 D CB 2.675 43.398 40.800 -0.129 0.000 1.175 63 D HN -0.689 7.601 8.370 0.054 0.113 0.532 64 Y N -2.357 117.928 120.300 -0.024 0.000 2.436 64 Y HA 0.028 4.537 4.550 -0.068 0.000 0.288 64 Y C 0.846 176.690 175.900 -0.092 0.000 1.112 64 Y CA 1.167 59.231 58.100 -0.059 0.000 1.220 64 Y CB -0.171 38.261 38.460 -0.047 0.000 1.073 64 Y HN 0.041 8.106 8.280 -0.360 0.000 0.552 65 R N -0.593 119.548 120.500 -0.600 0.000 2.091 65 R HA -0.351 3.914 4.340 -0.124 0.000 0.238 65 R C 0.218 176.389 176.300 -0.215 0.000 1.136 65 R CA 2.298 58.205 56.100 -0.322 0.000 0.959 65 R CB -0.083 29.995 30.300 -0.370 0.000 0.856 65 R HN -0.527 7.165 8.270 -1.184 -0.133 0.437 66 L N -1.209 119.865 121.223 -0.250 0.000 2.698 66 L HA -0.181 4.201 4.340 -0.222 -0.176 0.272 66 L C -0.719 175.831 176.870 -0.534 0.000 1.154 66 L CA 0.941 55.602 54.840 -0.299 0.000 0.964 66 L CB -1.248 40.673 42.059 -0.231 0.000 1.272 66 L HN -0.403 7.663 8.230 -0.259 0.008 0.483 67 R N 4.396 124.585 120.500 -0.520 0.000 2.807 67 R HA 0.445 4.285 4.340 -0.833 0.000 0.276 67 R C -2.720 173.286 176.300 -0.489 0.000 0.979 67 R CA -3.417 52.289 56.100 -0.656 0.000 0.928 67 R CB 2.504 32.370 30.300 -0.724 0.000 1.191 67 R HN 0.039 8.107 8.270 -0.337 0.000 0.471 68 P HA 0.051 4.577 4.420 0.177 0.000 0.271 68 P C -1.058 176.305 177.300 0.105 0.000 1.216 68 P CA -0.495 62.631 63.100 0.043 0.000 0.776 68 P CB 0.575 32.402 31.700 0.212 0.000 0.881 69 V N 3.142 123.135 119.914 0.132 0.000 2.439 69 V HA -0.327 3.897 4.120 0.173 0.000 0.271 69 V C 0.225 176.400 176.094 0.135 0.000 1.040 69 V CA 1.566 63.945 62.300 0.132 0.000 1.002 69 V CB -0.390 31.475 31.823 0.069 0.000 1.000 69 V HN 0.499 8.772 8.190 0.138 0.000 0.477 70 G N 4.371 113.266 108.800 0.157 0.000 3.110 70 G HA2 -0.039 3.942 3.960 0.035 0.000 0.205 70 G HA3 -0.039 3.981 3.960 0.100 0.000 0.205 70 G C 0.788 175.751 174.900 0.104 0.000 1.019 70 G CA -0.108 45.050 45.100 0.096 0.000 0.826 70 G HN -0.025 8.390 8.290 0.207 0.000 0.481 71 W N 1.688 122.965 121.300 -0.038 0.000 2.358 71 W HA -0.206 4.439 4.660 -0.025 0.000 0.303 71 W C 0.351 176.835 176.519 -0.058 0.000 1.208 71 W CA 2.682 60.002 57.345 -0.041 0.000 1.274 71 W CB -1.060 28.371 29.460 -0.048 0.000 1.138 71 W HN -0.570 7.907 8.180 0.495 0.000 0.515 72 C N -0.310 118.352 119.300 -1.063 0.000 2.430 72 C HA -0.414 3.168 4.460 -1.465 0.000 0.288 72 C C 0.672 175.360 174.990 -0.504 0.000 1.448 72 C CA 2.183 60.573 59.018 -1.047 0.000 1.784 72 C CB -0.673 26.645 27.740 -0.703 0.000 1.776 72 C HN 0.117 7.893 8.230 -0.743 0.009 0.547 73 Q N -1.565 118.055 119.800 -0.300 0.000 2.444 73 Q HA -0.189 4.040 4.340 -0.184 0.000 0.206 73 Q C 0.981 176.873 176.000 -0.179 0.000 0.948 73 Q CA 1.708 57.400 55.803 -0.185 0.000 0.946 73 Q CB -0.279 28.401 28.738 -0.097 0.000 1.027 73 Q HN -0.318 7.602 8.270 -0.246 0.203 0.513 74 E N -1.086 118.975 120.200 -0.232 0.000 2.201 74 E HA -0.091 4.185 4.350 -0.124 0.000 0.193 74 E C 1.667 178.103 176.600 -0.273 0.000 0.957 74 E CA 1.783 58.074 56.400 -0.182 0.000 0.858 74 E CB 0.327 29.968 29.700 -0.098 0.000 0.816 74 E HN -0.160 7.819 8.360 -0.312 0.194 0.475 75 N N -2.992 115.411 118.700 -0.496 0.000 2.445 75 N HA 0.080 4.556 4.740 -0.441 0.000 0.204 75 N C -0.509 174.613 175.510 -0.646 0.000 1.098 75 N CA 0.601 53.233 53.050 -0.697 0.000 0.859 75 N CB 1.830 39.466 38.487 -1.418 0.000 1.249 75 N HN -0.590 7.441 8.380 -0.582 0.000 0.462 76 K N -2.927 117.107 120.400 -0.609 0.000 3.069 76 K HA -0.386 3.857 4.320 -0.309 -0.109 0.267 76 K C -0.160 176.306 176.600 -0.223 0.000 1.082 76 K CA 0.590 56.671 56.287 -0.343 0.000 0.782 76 K CB -2.539 29.838 32.500 -0.205 0.000 1.230 76 K HN -0.161 7.585 8.250 -0.690 0.090 0.488 77 Y N -2.750 117.492 120.300 -0.098 0.000 2.038 77 Y HA -0.360 4.182 4.550 -0.013 0.000 0.266 77 Y C 1.171 177.091 175.900 0.033 0.000 1.220 77 Y CA 2.525 60.625 58.100 -0.000 0.000 1.107 77 Y CB 0.089 38.612 38.460 0.106 0.000 0.932 77 Y HN 0.041 7.749 8.280 -0.919 0.021 0.500 78 R N -3.460 117.187 120.500 0.246 0.000 3.072 78 R HA 0.107 4.518 4.340 0.118 0.000 0.293 78 R C -2.564 173.862 176.300 0.210 0.000 1.210 78 R CA -0.193 56.015 56.100 0.179 0.000 1.121 78 R CB 1.546 31.944 30.300 0.164 0.000 1.286 78 R HN -0.127 8.323 8.270 0.299 0.000 0.393 79 M N 7.083 126.782 119.600 0.166 0.000 2.208 79 M HA 0.336 4.980 4.480 0.273 0.000 0.352 79 M C -1.608 174.847 176.300 0.258 0.000 1.137 79 M CA -1.270 54.157 55.300 0.212 0.000 1.091 79 M CB 0.285 32.964 32.600 0.131 0.000 1.309 79 M HN 0.544 8.907 8.290 0.122 0.000 0.408 80 D N 6.652 127.214 120.400 0.269 0.000 2.837 80 D HA 0.362 5.134 4.640 0.220 0.000 0.220 80 D C -2.463 173.810 176.300 -0.044 0.000 1.236 80 D CA -1.592 52.520 54.000 0.187 0.000 0.838 80 D CB 3.811 44.740 40.800 0.214 0.000 1.647 80 D HN -0.373 8.153 8.370 0.260 0.000 0.486 81 P HA 0.204 3.927 4.420 -1.162 0.000 0.273 81 P C -2.277 174.615 177.300 -0.680 0.000 1.250 81 P CA -1.528 60.841 63.100 -1.217 0.000 0.793 81 P CB -0.116 30.128 31.700 -2.427 0.000 1.011 82 P HA 0.092 4.325 4.420 -0.313 0.000 0.272 82 P C 1.316 178.407 177.300 -0.348 0.000 1.223 82 P CA -0.779 62.044 63.100 -0.461 0.000 0.784 82 P CB 0.860 32.258 31.700 -0.503 0.000 0.923 83 S N 1.150 116.725 115.700 -0.208 0.000 2.507 83 S HA -0.373 4.034 4.470 -0.105 0.000 0.235 83 S C 0.887 175.403 174.600 -0.141 0.000 0.988 83 S CA 2.580 60.693 58.200 -0.146 0.000 0.944 83 S CB -0.716 62.404 63.200 -0.133 0.000 0.762 83 S HN 0.573 8.770 8.310 -0.190 0.000 0.526 84 E N -0.138 119.945 120.200 -0.195 0.000 2.347 84 E HA -0.077 4.185 4.350 -0.147 0.000 0.196 84 E C 0.144 176.593 176.600 -0.251 0.000 1.008 84 E CA 1.466 57.747 56.400 -0.198 0.000 0.852 84 E CB 0.247 29.831 29.700 -0.192 0.000 0.783 84 E HN -0.200 7.950 8.360 -0.232 0.071 0.505 85 I N -7.336 113.076 120.570 -0.264 0.000 4.197 85 I HA 0.076 4.219 4.170 -0.045 0.000 0.307 85 I C 0.982 177.162 176.117 0.104 0.000 1.236 85 I CA 0.617 61.849 61.300 -0.113 0.000 1.321 85 I CB 1.433 39.300 38.000 -0.220 0.000 1.309 85 I HN -0.470 7.376 8.210 -0.336 0.162 0.450 86 Y N 3.014 123.045 120.300 -0.448 0.000 2.062 86 Y HA -0.326 3.573 4.550 -1.084 0.000 0.273 86 Y C -0.355 175.693 175.900 0.247 0.000 1.206 86 Y CA 6.119 63.998 58.100 -0.368 0.000 1.125 86 Y CB -2.756 35.459 38.460 -0.408 0.000 0.951 86 Y HN 0.627 8.654 8.280 -0.421 0.000 0.501 87 P HA -0.177 4.381 4.420 0.230 0.000 0.219 87 P C -0.275 177.156 177.300 0.217 0.000 1.150 87 P CA 2.053 65.287 63.100 0.222 0.000 0.814 87 P CB -0.368 31.387 31.700 0.090 0.000 0.787 88 L N -2.849 118.512 121.223 0.230 0.000 2.081 88 L HA -0.309 4.107 4.340 0.126 0.000 0.212 88 L C 1.129 178.073 176.870 0.124 0.000 1.080 88 L CA 2.113 57.061 54.840 0.180 0.000 0.754 88 L CB -0.272 41.909 42.059 0.202 0.000 0.893 88 L HN -0.603 7.654 8.230 0.226 0.108 0.433 89 K N -5.996 114.490 120.400 0.144 0.000 2.352 89 K HA 0.273 4.500 4.320 -0.155 0.000 0.240 89 K C -1.056 175.500 176.600 -0.072 0.000 1.017 89 K CA -1.987 54.174 56.287 -0.210 0.000 0.851 89 K CB 3.608 35.523 32.500 -0.976 0.000 1.261 89 K HN -0.656 7.872 8.250 0.485 0.014 0.451 90 M N 0.738 120.253 119.600 -0.142 0.000 2.217 90 M HA 0.049 4.584 4.480 0.091 0.000 0.354 90 M C 1.156 177.494 176.300 0.064 0.000 1.225 90 M CA -0.076 55.226 55.300 0.004 0.000 1.137 90 M CB 0.861 33.451 32.600 -0.016 0.000 1.576 90 M HN -0.302 8.098 8.290 -0.222 -0.243 0.461 91 A N 4.599 127.559 122.820 0.234 0.000 1.985 91 A HA -0.413 4.193 4.320 0.476 0.000 0.223 91 A C 1.539 179.238 177.584 0.192 0.000 1.189 91 A CA 3.507 55.735 52.037 0.319 0.000 0.658 91 A CB -0.962 18.220 19.000 0.303 0.000 0.820 91 A HN 0.767 9.056 8.150 0.232 0.000 0.464 92 S N -2.891 112.870 115.700 0.101 0.000 2.368 92 S HA -0.314 4.210 4.470 0.090 0.000 0.224 92 S C 2.262 176.875 174.600 0.023 0.000 1.029 92 S CA 3.010 61.249 58.200 0.064 0.000 0.988 92 S CB -0.493 62.728 63.200 0.035 0.000 0.838 92 S HN 0.085 8.427 8.310 0.087 0.021 0.462 93 E N 2.301 122.455 120.200 -0.077 0.000 2.153 93 E HA -0.290 3.988 4.350 -0.119 0.000 0.194 93 E C 2.788 179.280 176.600 -0.180 0.000 0.988 93 E CA 2.765 59.046 56.400 -0.198 0.000 0.811 93 E CB -0.355 29.115 29.700 -0.382 0.000 0.746 93 E HN 0.098 8.300 8.360 -0.084 0.108 0.466 94 W N -1.478 119.821 121.300 -0.002 0.000 2.476 94 W HA -0.147 4.558 4.660 0.076 0.000 0.281 94 W C 1.674 178.285 176.519 0.153 0.000 1.230 94 W CA 1.563 58.913 57.345 0.008 0.000 1.287 94 W CB 0.294 29.570 29.460 -0.308 0.000 1.108 94 W HN -0.142 7.906 8.180 -0.011 0.126 0.567 95 K N -0.185 120.393 120.400 0.296 0.000 2.186 95 K HA -0.160 4.316 4.320 0.259 0.000 0.202 95 K C 1.661 178.350 176.600 0.148 0.000 1.052 95 K CA 2.328 58.745 56.287 0.218 0.000 0.965 95 K CB -0.392 32.203 32.500 0.158 0.000 0.746 95 K HN -0.490 7.795 8.250 0.229 0.103 0.457 96 C N -0.652 118.714 119.300 0.111 0.000 2.442 96 C HA -0.354 4.139 4.460 0.055 0.000 0.279 96 C C 1.313 176.346 174.990 0.072 0.000 1.237 96 C CA 5.145 64.203 59.018 0.066 0.000 1.722 96 C CB -0.520 27.237 27.740 0.029 0.000 2.056 96 C HN 0.384 8.676 8.230 0.105 0.000 0.469 97 T N -0.129 114.485 114.554 0.101 0.000 2.929 97 T HA -0.286 4.100 4.350 0.061 0.000 0.271 97 T C 1.143 175.896 174.700 0.088 0.000 1.085 97 T CA 3.901 66.065 62.100 0.107 0.000 1.125 97 T CB -0.097 68.869 68.868 0.163 0.000 0.874 97 T HN -0.628 7.675 8.240 0.105 0.000 0.494 98 L N 0.102 121.393 121.223 0.114 0.000 2.044 98 L HA -0.244 3.967 4.340 -0.215 0.000 0.205 98 L C 1.289 178.129 176.870 -0.049 0.000 1.075 98 L CA 3.103 57.920 54.840 -0.038 0.000 0.747 98 L CB -0.383 41.706 42.059 0.050 0.000 0.903 98 L HN -0.749 7.451 8.230 0.192 0.145 0.435 99 E N -0.651 119.554 120.200 0.009 0.000 2.006 99 E HA -0.421 3.923 4.350 -0.011 0.000 0.192 99 E C 2.312 178.910 176.600 -0.002 0.000 0.993 99 E CA 3.500 59.901 56.400 0.002 0.000 0.808 99 E CB -0.173 29.539 29.700 0.021 0.000 0.764 99 E HN -0.299 8.088 8.360 0.045 0.000 0.449 100 K N -1.147 119.258 120.400 0.009 0.000 2.107 100 K HA -0.379 3.948 4.320 0.012 0.000 0.211 100 K C 2.645 179.245 176.600 0.001 0.000 1.049 100 K CA 3.161 59.454 56.287 0.009 0.000 0.927 100 K CB -0.204 32.304 32.500 0.013 0.000 0.714 100 K HN -0.441 7.821 8.250 0.019 0.000 0.452 101 S N -0.344 115.348 115.700 -0.015 0.000 2.348 101 S HA -0.382 4.076 4.470 -0.020 0.000 0.221 101 S C 1.570 176.153 174.600 -0.028 0.000 1.033 101 S CA 3.431 61.612 58.200 -0.032 0.000 1.010 101 S CB -0.132 63.025 63.200 -0.071 0.000 0.891 101 S HN -0.702 7.591 8.310 -0.013 0.009 0.442 102 L N 0.833 122.029 121.223 -0.043 0.000 2.034 102 L HA -0.477 3.839 4.340 -0.039 0.000 0.217 102 L C 2.113 178.985 176.870 0.002 0.000 1.077 102 L CA 3.023 57.844 54.840 -0.030 0.000 0.769 102 L CB -0.226 41.813 42.059 -0.034 0.000 0.890 102 L HN -0.636 7.492 8.230 -0.058 0.067 0.435 103 I N -2.053 118.523 120.570 0.011 0.000 2.142 103 I HA -0.566 3.619 4.170 0.024 0.000 0.240 103 I C 2.337 178.490 176.117 0.060 0.000 1.078 103 I CA 3.776 65.093 61.300 0.029 0.000 1.343 103 I CB -0.415 37.602 38.000 0.028 0.000 1.046 103 I HN -0.684 7.527 8.210 0.004 0.002 0.405 104 D N 0.337 120.778 120.400 0.069 0.000 2.149 104 D HA -0.445 4.313 4.640 0.197 0.000 0.194 104 D C 2.130 178.534 176.300 0.174 0.000 1.001 104 D CA 4.248 58.326 54.000 0.130 0.000 0.849 104 D CB -0.484 40.344 40.800 0.047 0.000 0.939 104 D HN -0.485 7.910 8.370 0.041 0.000 0.449 105 A N -2.354 120.522 122.820 0.095 0.000 1.978 105 A HA -0.287 4.103 4.320 0.116 0.000 0.220 105 A C 0.537 178.176 177.584 0.092 0.000 1.170 105 A CA 2.673 54.766 52.037 0.093 0.000 0.636 105 A CB -0.313 18.718 19.000 0.052 0.000 0.810 105 A HN -0.274 7.902 8.150 0.055 0.007 0.448 106 A N -5.297 117.563 122.820 0.068 0.000 2.167 106 A HA -0.190 4.146 4.320 0.027 0.000 0.214 106 A C 1.120 178.711 177.584 0.011 0.000 1.151 106 A CA 1.240 53.297 52.037 0.034 0.000 0.735 106 A CB 0.120 19.132 19.000 0.021 0.000 0.802 106 A HN -0.050 7.996 8.150 0.065 0.143 0.467 107 K N -2.929 117.504 120.400 0.056 0.000 2.335 107 K HA 0.009 4.238 4.320 -0.152 0.000 0.195 107 K C 0.212 176.610 176.600 -0.337 0.000 1.058 107 K CA 1.376 57.615 56.287 -0.080 0.000 0.988 107 K CB 1.538 34.082 32.500 0.073 0.000 0.880 107 K HN -0.093 8.029 8.250 0.140 0.213 0.513 108 F N -2.301 117.641 119.950 -0.013 0.000 2.749 108 F HA 0.384 4.898 4.527 -0.021 0.000 0.380 108 F C -2.608 173.182 175.800 -0.017 0.000 1.365 108 F CA -2.907 55.082 58.000 -0.017 0.000 1.186 108 F CB -0.487 38.502 39.000 -0.018 0.000 1.080 108 F HN -0.083 8.311 8.300 0.310 0.093 0.513 109 P HA 0.035 4.503 4.420 0.079 -0.001 0.272 109 P C -1.477 175.832 177.300 0.016 0.000 1.223 109 P CA -0.006 63.126 63.100 0.054 0.000 0.784 109 P CB 0.687 32.403 31.700 0.025 0.000 0.923 110 L N 2.516 123.738 121.223 -0.002 0.000 2.344 110 L HA 0.423 4.720 4.340 -0.072 0.000 0.272 110 L C -1.378 175.411 176.870 -0.135 0.000 1.035 110 L CA -2.992 51.798 54.840 -0.083 0.000 0.807 110 L CB 0.287 42.267 42.059 -0.131 0.000 1.237 110 L HN 0.138 8.387 8.230 0.031 0.000 0.442 111 P HA 0.155 4.508 4.420 -0.111 0.000 0.271 111 P C 0.732 177.883 177.300 -0.248 0.000 1.216 111 P CA -0.597 62.405 63.100 -0.164 0.000 0.771 111 P CB 0.714 32.328 31.700 -0.143 0.000 0.864 112 M N 3.411 122.916 119.600 -0.158 0.000 2.143 112 M HA -0.531 3.864 4.480 -0.141 0.000 0.258 112 M C 1.503 177.686 176.300 -0.194 0.000 1.071 112 M CA 3.646 58.864 55.300 -0.138 0.000 1.088 112 M CB -1.156 31.426 32.600 -0.029 0.000 1.360 112 M HN 0.292 8.524 8.290 -0.098 0.000 0.404 113 E N -0.518 119.586 120.200 -0.159 0.000 2.172 113 E HA -0.429 3.874 4.350 -0.078 0.000 0.213 113 E C 2.256 178.738 176.600 -0.196 0.000 1.051 113 E CA 2.742 59.059 56.400 -0.137 0.000 0.860 113 E CB -0.753 28.872 29.700 -0.126 0.000 0.755 113 E HN 0.148 8.415 8.360 -0.134 0.013 0.462 114 V N -0.676 119.013 119.914 -0.375 0.000 2.250 114 V HA -0.369 3.545 4.120 -0.343 0.000 0.253 114 V C 1.598 177.535 176.094 -0.261 0.000 1.065 114 V CA 3.065 65.072 62.300 -0.488 0.000 1.039 114 V CB 0.094 31.374 31.823 -0.904 0.000 0.647 114 V HN -0.366 7.583 8.190 -0.399 0.002 0.446 115 F N -4.582 115.367 119.950 -0.002 0.000 2.987 115 F HA 0.188 4.746 4.527 0.051 0.000 0.302 115 F C -0.762 175.053 175.800 0.026 0.000 1.221 115 F CA -2.695 55.317 58.000 0.021 0.000 1.307 115 F CB -2.031 36.968 39.000 -0.002 0.000 1.108 115 F HN -0.335 7.445 8.300 -0.730 0.082 0.521 116 K N 2.488 122.963 120.400 0.126 0.000 2.220 116 K HA 0.015 4.390 4.320 0.092 0.000 0.283 116 K C -1.034 175.639 176.600 0.122 0.000 1.098 116 K CA -0.125 56.218 56.287 0.094 0.000 0.928 116 K CB -0.421 32.104 32.500 0.042 0.000 1.214 116 K HN -0.266 7.948 8.250 0.079 0.083 0.442 117 D N 3.330 123.811 120.400 0.134 0.000 2.636 117 D HA 0.278 4.996 4.640 0.130 0.000 0.275 117 D C -1.868 174.542 176.300 0.184 0.000 1.130 117 D CA -0.379 53.704 54.000 0.137 0.000 1.031 117 D CB 2.263 43.135 40.800 0.120 0.000 1.451 117 D HN 0.151 8.601 8.370 0.132 0.000 0.505 118 H N -1.101 117.994 119.070 0.041 0.000 3.140 118 H HA 0.599 5.173 4.556 0.029 0.000 0.336 118 H C -2.472 172.870 175.328 0.024 0.000 1.142 118 H CA -0.504 55.562 56.048 0.030 0.000 1.308 118 H CB 1.446 31.225 29.762 0.028 0.000 1.970 118 H HN 0.415 8.760 8.280 0.108 0.000 0.521 119 A N 3.915 126.657 122.820 -0.130 0.000 2.540 119 A HA 0.197 4.199 4.320 -0.529 0.000 0.291 119 A C -2.144 175.419 177.584 -0.035 0.000 1.083 119 A CA -0.648 51.240 52.037 -0.248 0.000 0.650 119 A CB 2.231 21.159 19.000 -0.120 0.000 1.292 119 A HN 0.445 8.756 8.150 0.268 0.000 0.435 120 D N -0.451 119.920 120.400 -0.048 0.000 2.819 120 D HA -0.259 4.409 4.640 0.046 0.000 0.236 120 D C -0.516 175.811 176.300 0.044 0.000 1.181 120 D CA 1.613 55.623 54.000 0.016 0.000 0.855 120 D CB -0.046 40.752 40.800 -0.004 0.000 1.146 120 D HN 0.102 8.415 8.370 -0.096 0.000 0.540 121 L N -0.070 121.198 121.223 0.075 0.000 3.184 121 L HA 0.311 4.685 4.340 0.056 0.000 0.283 121 L C 0.190 177.094 176.870 0.057 0.000 1.218 121 L CA -0.829 54.053 54.840 0.069 0.000 1.028 121 L CB -0.322 41.791 42.059 0.090 0.000 1.400 121 L HN -0.180 8.106 8.230 0.092 0.000 0.591 122 S N 1.077 116.806 115.700 0.049 0.000 2.573 122 S HA 0.004 4.499 4.470 0.042 0.000 0.277 122 S C 0.695 175.317 174.600 0.037 0.000 1.346 122 S CA -0.127 58.098 58.200 0.041 0.000 1.034 122 S CB 0.912 64.133 63.200 0.035 0.000 0.879 122 S HN -0.492 7.788 8.310 0.049 0.059 0.528 123 G N 1.669 110.490 108.800 0.035 0.000 2.771 123 G HA2 -0.028 3.956 3.960 0.040 0.000 0.242 123 G HA3 -0.028 3.952 3.960 0.033 0.000 0.242 123 G C -1.876 173.043 174.900 0.031 0.000 1.233 123 G CA -0.874 44.247 45.100 0.035 0.000 0.858 123 G HN 0.041 8.351 8.290 0.034 0.000 0.591 124 P HA 0.047 4.482 4.420 0.025 0.000 0.274 124 P C -1.565 175.748 177.300 0.022 0.000 1.260 124 P CA -0.627 62.489 63.100 0.027 0.000 0.793 124 P CB 0.922 32.641 31.700 0.031 0.000 1.048 125 S N -0.367 115.344 115.700 0.018 0.000 2.572 125 S HA 0.155 4.635 4.470 0.016 0.000 0.274 125 S C -0.470 174.138 174.600 0.014 0.000 1.150 125 S CA -0.517 57.693 58.200 0.015 0.000 0.944 125 S CB 1.926 65.133 63.200 0.013 0.000 1.071 125 S HN -0.251 8.070 8.310 0.018 0.000 0.479 126 S N 3.695 119.403 115.700 0.013 0.000 2.564 126 S HA 0.088 4.565 4.470 0.012 0.000 0.278 126 S C 0.260 174.865 174.600 0.009 0.000 1.333 126 S CA 0.533 58.740 58.200 0.011 0.000 1.048 126 S CB 0.331 63.537 63.200 0.011 0.000 0.900 126 S HN 0.313 8.631 8.310 0.013 0.000 0.505 127 G N 0.000 108.805 108.800 0.008 0.000 5.446 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 127 G CA 0.000 45.104 45.100 0.006 0.000 0.502 127 G HN 0.000 8.295 8.290 0.009 0.000 0.925