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 2i83_1_A DATA FIRST_RESID 21 DATA SEQUENCE QIDLNITcRF AGVFHVEKNG RYSISRTEAA DLcKAFNSTL PTMAQMEKAL DATA SEQUENCE SIGFETcRYG FIEGHVVIPR IHPNSIcAAN NTGVYILTSN TSQYDTYcFN DATA SEQUENCE ASAPPEEDcT SVTDLPNAFD GPITITIVNR DGTRYVQKGE YRTNPEDIYP DATA SEQUENCE SNPTDDDV 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 21 Q HA 0.000 4.355 4.340 0.024 0.000 0.214 21 Q C 0.000 176.016 176.000 0.027 0.000 1.003 21 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 21 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 22 I N 2.263 122.853 120.570 0.033 0.000 2.608 22 I HA 0.331 4.632 4.170 0.032 -0.112 0.295 22 I C -2.580 173.561 176.117 0.040 0.000 1.049 22 I CA -1.678 59.643 61.300 0.035 0.000 1.063 22 I CB 1.698 39.720 38.000 0.036 0.000 1.248 22 I HN -0.252 7.980 8.210 0.036 0.000 0.424 23 D N 3.290 123.715 120.400 0.042 0.000 2.527 23 D HA 0.672 5.546 4.640 0.045 -0.207 0.233 23 D C -1.827 174.496 176.300 0.039 0.000 1.063 23 D CA -1.707 52.322 54.000 0.048 0.000 0.880 23 D CB 4.341 45.181 40.800 0.067 0.000 1.457 23 D HN 0.338 9.125 8.370 0.040 -0.392 0.475 24 L N 0.143 121.381 121.223 0.024 0.000 2.333 24 L HA 0.650 5.142 4.340 -0.006 -0.155 0.263 24 L C -1.442 175.392 176.870 -0.060 0.000 1.014 24 L CA -1.711 53.119 54.840 -0.017 0.000 0.820 24 L CB 4.707 46.742 42.059 -0.039 0.000 1.352 24 L HN 0.367 8.512 8.230 0.030 0.103 0.421 25 N N 0.180 118.789 118.700 -0.151 0.000 2.310 25 N HA 0.699 5.518 4.740 -0.233 -0.218 0.292 25 N C -1.528 173.819 175.510 -0.272 0.000 1.049 25 N CA -0.812 52.045 53.050 -0.321 0.000 0.849 25 N CB 3.529 41.552 38.487 -0.773 0.000 1.532 25 N HN 0.738 8.951 8.380 -0.112 0.100 0.479 26 I N 3.340 123.762 120.570 -0.246 0.000 2.312 26 I HA 0.333 4.421 4.170 -0.138 0.000 0.290 26 I C -0.762 175.251 176.117 -0.174 0.000 1.008 26 I CA -2.302 58.878 61.300 -0.200 0.000 1.226 26 I CB -1.188 36.639 38.000 -0.289 0.000 1.371 26 I HN 0.915 8.894 8.210 -0.208 0.107 0.468 27 T N 6.741 121.182 114.554 -0.188 0.000 2.793 27 T HA -0.042 4.243 4.350 -0.108 0.000 0.299 27 T C 0.036 174.684 174.700 -0.086 0.000 1.038 27 T CA -0.766 61.251 62.100 -0.139 0.000 0.948 27 T CB 1.199 69.958 68.868 -0.181 0.000 1.231 27 T HN -0.167 7.934 8.240 -0.232 0.000 0.538 28 c N 0.363 118.921 118.600 -0.070 0.000 2.746 28 c HA -0.153 4.412 4.570 -0.178 -0.102 0.403 28 c C 0.418 174.433 174.090 -0.126 0.000 1.270 28 c CA 1.738 57.962 56.329 -0.174 0.000 1.978 28 c CB -0.076 42.231 42.510 -0.337 0.000 2.724 28 c HN 0.362 8.572 8.230 -0.033 0.000 0.678 29 R N 0.835 121.208 120.500 -0.213 0.000 2.272 29 R HA 0.297 4.912 4.340 0.212 -0.148 0.323 29 R C -0.502 175.760 176.300 -0.064 0.000 1.002 29 R CA -1.280 54.795 56.100 -0.041 0.000 0.900 29 R CB 0.467 30.682 30.300 -0.141 0.000 1.151 29 R HN 0.414 8.408 8.270 -0.276 0.111 0.507 30 F N 4.147 124.232 119.950 0.225 0.000 2.434 30 F HA -0.003 4.609 4.527 0.140 0.000 0.358 30 F C 0.120 176.016 175.800 0.160 0.000 1.136 30 F CA 0.778 58.892 58.000 0.191 0.000 1.157 30 F CB -0.346 38.817 39.000 0.271 0.000 1.167 30 F HN 0.521 9.164 8.300 0.572 0.000 0.539 31 A N 4.167 127.130 122.820 0.239 0.000 2.816 31 A HA -0.400 4.034 4.320 0.148 -0.026 0.270 31 A C -0.061 177.658 177.584 0.225 0.000 1.413 31 A CA 0.888 53.051 52.037 0.210 0.000 0.866 31 A CB -1.965 17.173 19.000 0.230 0.000 1.032 31 A HN 0.731 8.856 8.150 0.164 0.123 0.642 32 G N -5.957 102.921 108.800 0.130 0.000 2.232 32 G HA2 -0.305 3.597 3.960 -0.097 0.000 0.226 32 G HA3 -0.305 3.561 3.960 -0.356 -0.120 0.226 32 G C -0.389 174.651 174.900 0.234 0.000 0.996 32 G CA 0.279 45.356 45.100 -0.040 0.000 0.626 32 G HN -0.319 8.003 8.290 0.125 0.042 0.509 33 V N 4.490 124.646 119.914 0.404 0.000 2.607 33 V HA 0.826 5.387 4.120 0.383 -0.211 0.289 33 V C -1.353 175.085 176.094 0.572 0.000 1.053 33 V CA -0.100 62.428 62.300 0.380 0.000 0.996 33 V CB 0.356 32.212 31.823 0.055 0.000 0.995 33 V HN -0.228 7.993 8.190 0.370 0.191 0.476 34 F N 0.219 120.348 119.950 0.298 0.000 2.741 34 F HA 0.500 5.447 4.527 0.700 0.000 0.311 34 F C -2.880 173.212 175.800 0.486 0.000 1.149 34 F CA -1.512 56.742 58.000 0.424 0.000 0.930 34 F CB 2.502 41.625 39.000 0.204 0.000 1.312 34 F HN 0.746 9.066 8.300 0.034 0.000 0.450 35 H N -1.183 118.196 119.070 0.516 0.000 2.469 35 H HA 0.676 5.574 4.556 0.290 -0.168 0.342 35 H C -1.091 174.350 175.328 0.188 0.000 1.115 35 H CA -2.403 53.859 56.048 0.356 0.000 1.204 35 H CB 2.103 32.135 29.762 0.450 0.000 1.492 35 H HN 0.283 8.779 8.280 0.359 0.000 0.499 36 V N 5.212 125.200 119.914 0.124 0.000 2.368 36 V HA -0.044 4.092 4.120 0.026 0.000 0.266 36 V C -1.135 175.034 176.094 0.125 0.000 1.045 36 V CA 0.026 62.365 62.300 0.064 0.000 0.899 36 V CB 0.346 32.182 31.823 0.022 0.000 1.006 36 V HN 0.357 8.603 8.190 0.093 0.000 0.470 37 E N 8.835 129.103 120.200 0.113 0.000 2.283 37 E HA 0.109 4.634 4.350 0.292 0.000 0.267 37 E C -1.774 174.873 176.600 0.078 0.000 1.045 37 E CA -1.157 55.351 56.400 0.180 0.000 0.884 37 E CB 3.195 33.002 29.700 0.179 0.000 1.106 37 E HN 0.020 8.377 8.360 -0.005 0.000 0.408 38 K N 0.845 121.312 120.400 0.110 0.000 2.280 38 K HA 0.365 4.849 4.320 0.041 -0.140 0.234 38 K C 0.756 177.380 176.600 0.040 0.000 1.028 38 K CA -1.541 54.783 56.287 0.061 0.000 0.882 38 K CB 2.922 35.465 32.500 0.072 0.000 1.194 38 K HN 0.229 8.590 8.250 0.185 0.000 0.458 39 N N 0.480 119.205 118.700 0.042 0.000 2.094 39 N HA -0.299 4.489 4.740 0.080 0.000 0.191 39 N C 0.582 176.112 175.510 0.033 0.000 1.023 39 N CA 2.515 55.596 53.050 0.052 0.000 0.857 39 N CB 0.019 38.535 38.487 0.047 0.000 1.013 39 N HN 0.140 8.545 8.380 0.041 0.000 0.426 40 G N -0.074 108.731 108.800 0.008 0.000 2.601 40 G HA2 0.099 4.048 3.960 -0.018 0.000 0.214 40 G HA3 0.099 4.041 3.960 -0.029 0.000 0.214 40 G C -0.694 174.161 174.900 -0.076 0.000 2.067 40 G CA -0.433 44.652 45.100 -0.025 0.000 0.774 40 G HN 0.126 8.419 8.290 0.013 0.005 0.729 41 R N -1.569 118.866 120.500 -0.109 0.000 2.893 41 R HA 0.157 4.264 4.340 -0.389 0.000 0.245 41 R C -1.156 175.075 176.300 -0.115 0.000 1.192 41 R CA -0.848 55.104 56.100 -0.246 0.000 1.077 41 R CB 1.933 32.079 30.300 -0.257 0.000 1.253 41 R HN -0.133 8.092 8.270 -0.074 0.000 0.505 42 Y N -1.472 118.819 120.300 -0.014 0.000 2.526 42 Y HA -0.040 4.509 4.550 -0.002 0.000 0.330 42 Y C 0.263 176.136 175.900 -0.045 0.000 1.156 42 Y CA -0.587 57.508 58.100 -0.008 0.000 1.419 42 Y CB 0.146 38.631 38.460 0.042 0.000 1.250 42 Y HN 0.058 7.867 8.280 -0.786 0.000 0.540 43 S N 3.278 119.058 115.700 0.134 0.000 2.645 43 S HA 0.129 4.605 4.470 0.009 0.000 0.168 43 S C -1.740 172.909 174.600 0.082 0.000 0.988 43 S CA 0.211 58.444 58.200 0.054 0.000 1.132 43 S CB 0.712 63.924 63.200 0.019 0.000 1.691 43 S HN 0.307 8.718 8.310 0.168 0.000 0.457 44 I N 1.737 122.379 120.570 0.119 0.000 2.433 44 I HA 0.218 4.459 4.170 0.118 0.000 0.292 44 I C -1.360 174.918 176.117 0.267 0.000 1.001 44 I CA -1.260 60.130 61.300 0.151 0.000 1.119 44 I CB 2.890 40.967 38.000 0.128 0.000 1.289 44 I HN -0.153 8.006 8.210 0.125 0.126 0.438 45 S N 6.096 121.918 115.700 0.203 0.000 2.652 45 S HA 0.275 4.916 4.470 0.286 0.000 0.270 45 S C 0.887 175.536 174.600 0.081 0.000 1.243 45 S CA -1.651 56.656 58.200 0.177 0.000 0.999 45 S CB 2.009 65.246 63.200 0.060 0.000 0.973 45 S HN 0.270 8.662 8.310 0.136 0.000 0.544 46 R N 1.516 121.841 120.500 -0.292 0.000 2.070 46 R HA -0.315 3.697 4.340 -0.548 0.000 0.232 46 R C 2.116 178.308 176.300 -0.180 0.000 1.138 46 R CA 4.252 60.033 56.100 -0.531 0.000 0.936 46 R CB -0.715 29.087 30.300 -0.830 0.000 0.839 46 R HN 0.556 8.626 8.270 -0.332 0.000 0.429 47 T N -4.442 110.032 114.554 -0.134 0.000 2.822 47 T HA -0.302 4.010 4.350 -0.063 0.000 0.270 47 T C 2.068 176.761 174.700 -0.011 0.000 1.064 47 T CA 3.255 65.318 62.100 -0.061 0.000 1.131 47 T CB -0.856 67.984 68.868 -0.047 0.000 0.858 47 T HN -0.164 7.980 8.240 -0.161 0.000 0.483 48 E N 0.804 121.010 120.200 0.010 0.000 2.250 48 E HA -0.094 4.282 4.350 0.044 0.000 0.192 48 E C 1.249 177.891 176.600 0.070 0.000 0.986 48 E CA 1.370 57.798 56.400 0.047 0.000 0.849 48 E CB -0.093 29.643 29.700 0.061 0.000 0.797 48 E HN -0.591 7.624 8.360 -0.002 0.143 0.482 49 A N 0.634 123.503 122.820 0.082 0.000 1.859 49 A HA -0.385 4.007 4.320 0.120 0.000 0.217 49 A C 1.587 179.225 177.584 0.090 0.000 1.198 49 A CA 3.418 55.522 52.037 0.112 0.000 0.629 49 A CB -0.928 18.173 19.000 0.169 0.000 0.830 49 A HN -0.003 8.064 8.150 0.063 0.121 0.446 50 A N -2.278 120.583 122.820 0.068 0.000 1.873 50 A HA -0.514 3.854 4.320 0.080 0.000 0.218 50 A C 1.211 178.847 177.584 0.087 0.000 1.193 50 A CA 3.664 55.744 52.037 0.071 0.000 0.629 50 A CB -1.023 18.005 19.000 0.046 0.000 0.826 50 A HN -0.541 7.636 8.150 0.046 0.000 0.447 51 D N -0.959 119.489 120.400 0.080 0.000 2.149 51 D HA -0.269 4.430 4.640 0.097 0.000 0.198 51 D C 2.166 178.545 176.300 0.131 0.000 0.990 51 D CA 3.115 57.173 54.000 0.097 0.000 0.839 51 D CB 0.243 41.092 40.800 0.081 0.000 0.948 51 D HN -0.485 7.923 8.370 0.063 0.000 0.460 52 L N -0.137 121.158 121.223 0.121 0.000 1.970 52 L HA -0.359 4.066 4.340 0.141 0.000 0.212 52 L C 2.024 178.997 176.870 0.172 0.000 1.071 52 L CA 3.022 57.941 54.840 0.131 0.000 0.751 52 L CB -0.791 41.326 42.059 0.096 0.000 0.889 52 L HN 0.112 8.306 8.230 0.102 0.097 0.432 53 c N -2.259 116.434 118.600 0.154 0.000 2.413 53 c HA -0.432 4.283 4.570 0.242 0.000 0.277 53 c C 2.275 176.507 174.090 0.238 0.000 1.228 53 c CA 3.514 59.961 56.329 0.197 0.000 1.731 53 c CB -1.753 40.841 42.510 0.139 0.000 2.042 53 c HN -0.136 8.167 8.230 0.122 0.000 0.468 54 K N 0.559 121.069 120.400 0.184 0.000 2.152 54 K HA -0.261 4.306 4.320 0.160 -0.151 0.206 54 K C 2.534 179.265 176.600 0.218 0.000 1.048 54 K CA 3.136 59.526 56.287 0.172 0.000 0.933 54 K CB -0.190 32.390 32.500 0.133 0.000 0.721 54 K HN 0.042 8.385 8.250 0.155 0.000 0.447 55 A N -2.288 120.688 122.820 0.260 0.000 2.209 55 A HA -0.119 4.445 4.320 0.406 0.000 0.212 55 A C 0.307 178.098 177.584 0.345 0.000 1.158 55 A CA 2.071 54.313 52.037 0.343 0.000 0.742 55 A CB -0.200 19.006 19.000 0.343 0.000 0.790 55 A HN -0.150 8.011 8.150 0.232 0.129 0.472 56 F N -3.042 116.981 119.950 0.120 0.000 2.805 56 F HA 0.171 4.706 4.527 0.014 0.000 0.317 56 F C -1.535 174.318 175.800 0.087 0.000 1.146 56 F CA -2.581 55.469 58.000 0.084 0.000 1.265 56 F CB 0.782 39.872 39.000 0.149 0.000 0.992 56 F HN -0.273 8.039 8.300 0.374 0.213 0.511 57 N N -0.310 118.430 118.700 0.066 0.000 2.713 57 N HA -0.451 4.313 4.740 0.040 0.000 0.251 57 N C -1.777 173.762 175.510 0.048 0.000 1.117 57 N CA 1.667 54.716 53.050 -0.001 0.000 0.770 57 N CB -1.191 37.212 38.487 -0.140 0.000 1.137 57 N HN -0.406 7.994 8.380 0.142 0.065 0.566 58 S N -4.914 110.887 115.700 0.168 0.000 2.726 58 S HA 0.443 4.996 4.470 0.138 0.000 0.308 58 S C -1.620 173.096 174.600 0.193 0.000 1.115 58 S CA -0.915 57.412 58.200 0.212 0.000 0.965 58 S CB 3.504 66.954 63.200 0.416 0.000 1.145 58 S HN -0.212 8.180 8.310 0.228 0.054 0.532 59 T N -3.551 111.124 114.554 0.202 0.000 2.906 59 T HA 0.399 4.841 4.350 0.153 0.000 0.295 59 T C -0.448 174.364 174.700 0.188 0.000 1.061 59 T CA -2.125 60.085 62.100 0.183 0.000 1.000 59 T CB 2.389 71.366 68.868 0.181 0.000 1.103 59 T HN 0.509 8.885 8.240 0.227 0.000 0.486 60 L N 2.469 123.774 121.223 0.137 0.000 2.543 60 L HA -0.107 4.302 4.340 0.114 0.000 0.285 60 L C -0.945 175.998 176.870 0.123 0.000 1.236 60 L CA -0.455 54.457 54.840 0.120 0.000 0.871 60 L CB -0.997 41.119 42.059 0.096 0.000 1.121 60 L HN 0.485 8.787 8.230 0.120 0.000 0.501 61 P HA 0.337 4.941 4.420 0.023 -0.170 0.288 61 P C -0.689 176.603 177.300 -0.014 0.000 1.291 61 P CA -0.719 62.404 63.100 0.039 0.000 0.766 61 P CB 1.406 33.126 31.700 0.033 0.000 1.242 62 T N -5.497 109.005 114.554 -0.086 0.000 2.762 62 T HA 0.419 4.841 4.350 -0.019 -0.083 0.272 62 T C 1.242 175.916 174.700 -0.043 0.000 0.982 62 T CA -2.513 59.548 62.100 -0.065 0.000 1.013 62 T CB 2.835 71.630 68.868 -0.121 0.000 1.309 62 T HN -0.522 7.721 8.240 -0.143 -0.089 0.572 63 M N -1.827 117.760 119.600 -0.023 0.000 2.334 63 M HA 0.016 4.492 4.480 -0.008 0.000 0.266 63 M C 0.860 177.123 176.300 -0.063 0.000 1.082 63 M CA 3.715 59.004 55.300 -0.019 0.000 1.141 63 M CB 0.020 32.632 32.600 0.020 0.000 1.380 63 M HN -0.146 8.317 8.290 -0.018 -0.183 0.440 64 A N -0.273 122.501 122.820 -0.078 0.000 1.943 64 A HA -0.131 4.143 4.320 -0.077 0.000 0.213 64 A C 2.045 179.558 177.584 -0.118 0.000 1.181 64 A CA 1.900 53.884 52.037 -0.088 0.000 0.653 64 A CB -0.611 18.341 19.000 -0.080 0.000 0.833 64 A HN -0.094 8.010 8.150 -0.076 0.000 0.451 65 Q N -1.063 118.640 119.800 -0.161 0.000 2.077 65 Q HA -0.431 3.797 4.340 -0.187 0.000 0.206 65 Q C 2.497 178.379 176.000 -0.198 0.000 0.989 65 Q CA 3.192 58.872 55.803 -0.205 0.000 0.853 65 Q CB -0.152 28.400 28.738 -0.310 0.000 0.907 65 Q HN -0.092 8.080 8.270 -0.163 0.000 0.418 66 M N -1.878 117.600 119.600 -0.204 0.000 2.065 66 M HA -0.324 3.901 4.480 -0.424 0.000 0.259 66 M C 2.361 178.543 176.300 -0.198 0.000 1.071 66 M CA 2.607 57.748 55.300 -0.265 0.000 1.109 66 M CB -0.742 31.744 32.600 -0.189 0.000 1.313 66 M HN -0.684 7.503 8.290 -0.167 0.003 0.408 67 E N -2.871 117.254 120.200 -0.126 0.000 2.267 67 E HA -0.346 3.959 4.350 -0.075 0.000 0.197 67 E C 2.234 178.787 176.600 -0.078 0.000 0.998 67 E CA 2.373 58.721 56.400 -0.087 0.000 0.830 67 E CB -0.596 29.061 29.700 -0.071 0.000 0.751 67 E HN -0.399 7.892 8.360 -0.116 0.000 0.491 68 K N -1.003 119.343 120.400 -0.091 0.000 2.062 68 K HA -0.158 4.135 4.320 -0.045 0.000 0.205 68 K C 2.387 178.957 176.600 -0.051 0.000 1.051 68 K CA 2.431 58.680 56.287 -0.062 0.000 0.941 68 K CB 0.175 32.638 32.500 -0.063 0.000 0.719 68 K HN -0.161 7.866 8.250 -0.113 0.155 0.440 69 A N -0.340 122.424 122.820 -0.095 0.000 2.121 69 A HA -0.252 4.070 4.320 0.004 0.000 0.218 69 A C 0.912 178.461 177.584 -0.057 0.000 1.154 69 A CA 2.407 54.398 52.037 -0.077 0.000 0.679 69 A CB -0.580 18.285 19.000 -0.225 0.000 0.795 69 A HN -0.001 8.060 8.150 -0.148 0.000 0.458 70 L N -1.935 119.253 121.223 -0.060 0.000 2.081 70 L HA -0.303 4.034 4.340 -0.004 0.000 0.212 70 L C 1.639 178.494 176.870 -0.026 0.000 1.080 70 L CA 3.097 57.920 54.840 -0.028 0.000 0.754 70 L CB -0.134 41.910 42.059 -0.026 0.000 0.893 70 L HN -0.555 7.466 8.230 -0.084 0.159 0.433 71 S N -2.092 113.597 115.700 -0.019 0.000 2.528 71 S HA -0.067 4.398 4.470 -0.008 0.000 0.219 71 S C 0.828 175.433 174.600 0.008 0.000 0.985 71 S CA 1.847 60.044 58.200 -0.006 0.000 0.914 71 S CB 0.141 63.342 63.200 0.001 0.000 0.776 71 S HN -0.493 7.787 8.310 -0.021 0.017 0.526 72 I N -0.606 119.971 120.570 0.013 0.000 2.876 72 I HA -0.050 4.182 4.170 0.103 0.000 0.264 72 I C 0.180 176.304 176.117 0.011 0.000 1.204 72 I CA 0.676 62.022 61.300 0.077 0.000 1.485 72 I CB 0.897 38.996 38.000 0.165 0.000 1.103 72 I HN -0.510 7.499 8.210 -0.004 0.198 0.446 73 G N -1.016 107.664 108.800 -0.199 0.000 2.756 73 G HA2 -0.179 3.649 3.960 -0.220 0.000 0.151 73 G HA3 -0.179 3.576 3.960 -0.342 0.000 0.151 73 G C -1.120 173.235 174.900 -0.909 0.000 1.071 73 G CA -0.554 44.294 45.100 -0.420 0.000 0.881 73 G HN -0.374 7.804 8.290 -0.137 0.029 0.517 74 F N 1.071 120.654 119.950 -0.612 0.000 2.530 74 F HA 0.205 4.348 4.527 -0.640 0.000 0.318 74 F C -1.443 174.199 175.800 -0.263 0.000 1.356 74 F CA -1.955 55.741 58.000 -0.507 0.000 1.135 74 F CB 1.760 40.523 39.000 -0.395 0.000 1.315 74 F HN -0.739 7.458 8.300 -0.171 0.000 0.549 75 E N 1.198 121.250 120.200 -0.247 0.000 2.223 75 E HA 0.035 4.347 4.350 -0.064 0.000 0.282 75 E C -0.749 175.735 176.600 -0.192 0.000 1.046 75 E CA -0.576 55.741 56.400 -0.138 0.000 0.857 75 E CB 0.128 29.781 29.700 -0.078 0.000 1.055 75 E HN -0.479 7.697 8.360 -0.307 0.000 0.409 76 T N -0.363 114.120 114.554 -0.118 0.000 3.105 76 T HA 0.353 4.610 4.350 -0.155 0.000 0.321 76 T C -0.902 173.749 174.700 -0.082 0.000 1.135 76 T CA -1.451 60.571 62.100 -0.129 0.000 1.053 76 T CB 2.812 71.597 68.868 -0.138 0.000 1.133 76 T HN -0.273 7.935 8.240 -0.053 0.000 0.463 77 c N 3.383 121.922 118.600 -0.103 0.000 2.435 77 c HA 0.197 4.711 4.570 -0.093 0.000 0.326 77 c C -1.200 172.774 174.090 -0.195 0.000 1.328 77 c CA 0.107 56.369 56.329 -0.113 0.000 1.741 77 c CB -1.785 40.670 42.510 -0.092 0.000 1.998 77 c HN 0.733 8.901 8.230 -0.104 0.000 0.585 78 R N -0.957 119.395 120.500 -0.247 0.000 2.531 78 R HA 0.230 4.145 4.340 -0.707 0.000 0.293 78 R C -2.080 173.941 176.300 -0.465 0.000 1.124 78 R CA -1.190 54.600 56.100 -0.515 0.000 0.945 78 R CB 2.511 32.524 30.300 -0.477 0.000 1.195 78 R HN -0.206 7.858 8.270 -0.168 0.105 0.433 79 Y N 1.042 121.183 120.300 -0.264 0.000 2.452 79 Y HA 0.015 4.690 4.550 -0.003 -0.127 0.355 79 Y C -0.506 175.192 175.900 -0.337 0.000 1.266 79 Y CA -0.516 57.480 58.100 -0.173 0.000 1.514 79 Y CB 0.254 38.615 38.460 -0.166 0.000 1.363 79 Y HN 0.012 7.725 8.280 -0.946 0.000 0.677 80 G N -3.485 105.343 108.800 0.046 0.000 2.788 80 G HA2 0.298 3.872 3.960 -0.717 0.000 0.293 80 G HA3 0.298 3.749 3.960 -0.902 -0.032 0.293 80 G C -2.873 171.904 174.900 -0.205 0.000 1.392 80 G CA -0.689 44.142 45.100 -0.448 0.000 0.810 80 G HN -0.512 7.924 8.290 0.244 0.000 0.508 81 F N -2.188 117.745 119.950 -0.028 0.000 2.399 81 F HA 0.668 5.235 4.527 0.065 0.000 0.334 81 F C 0.039 175.891 175.800 0.087 0.000 1.097 81 F CA -1.247 56.779 58.000 0.044 0.000 1.076 81 F CB 1.832 40.844 39.000 0.021 0.000 1.162 81 F HN -0.272 7.787 8.300 -0.402 0.000 0.495 82 I N -4.009 116.740 120.570 0.299 0.000 3.580 82 I HA 0.511 4.793 4.170 0.186 0.000 0.296 82 I C 0.654 176.847 176.117 0.128 0.000 1.146 82 I CA -2.459 58.957 61.300 0.192 0.000 1.051 82 I CB 2.896 40.993 38.000 0.161 0.000 1.364 82 I HN -0.465 7.936 8.210 0.318 0.000 0.482 83 E N 0.530 120.781 120.200 0.086 0.000 2.136 83 E HA -0.294 4.085 4.350 0.049 0.000 0.202 83 E C 0.480 177.097 176.600 0.030 0.000 1.019 83 E CA 2.330 58.760 56.400 0.050 0.000 0.819 83 E CB -0.045 29.672 29.700 0.029 0.000 0.739 83 E HN 0.341 8.645 8.360 0.078 0.103 0.458 84 G N -1.273 107.552 108.800 0.042 0.000 4.579 84 G HA2 0.100 4.041 3.960 -0.031 0.000 0.237 84 G HA3 0.100 4.022 3.960 -0.062 0.000 0.237 84 G C -2.075 172.802 174.900 -0.038 0.000 2.441 84 G CA -0.004 45.083 45.100 -0.022 0.000 0.613 84 G HN -0.158 8.172 8.290 0.084 0.011 0.284 85 H N -0.829 118.270 119.070 0.050 0.000 2.831 85 H HA 0.088 4.666 4.556 0.037 0.000 0.263 85 H C -2.627 172.763 175.328 0.104 0.000 1.457 85 H CA 0.182 56.262 56.048 0.053 0.000 1.130 85 H CB 2.962 32.742 29.762 0.030 0.000 1.789 85 H HN -0.549 7.825 8.280 0.157 0.000 0.511 86 V N 0.628 120.710 119.914 0.281 0.000 2.532 86 V HA 0.457 4.872 4.120 0.199 -0.176 0.294 86 V C -1.501 174.633 176.094 0.067 0.000 1.036 86 V CA -1.467 60.925 62.300 0.153 0.000 0.876 86 V CB 1.891 33.753 31.823 0.064 0.000 1.012 86 V HN 0.198 8.567 8.190 0.299 0.000 0.432 87 V N 3.655 123.633 119.914 0.106 0.000 3.046 87 V HA 0.985 5.303 4.120 0.071 -0.156 0.316 87 V C -2.186 174.012 176.094 0.173 0.000 1.104 87 V CA -3.320 59.034 62.300 0.090 0.000 1.006 87 V CB 3.994 35.829 31.823 0.021 0.000 1.058 87 V HN -0.024 8.260 8.190 0.158 0.000 0.440 88 I N -0.594 120.070 120.570 0.157 0.000 2.603 88 I HA 0.587 4.868 4.170 0.186 0.000 0.276 88 I C -2.586 173.597 176.117 0.110 0.000 1.133 88 I CA -3.357 58.038 61.300 0.158 0.000 1.070 88 I CB 3.308 41.402 38.000 0.157 0.000 1.215 88 I HN 0.278 8.570 8.210 0.137 0.000 0.487 89 P HA 0.176 4.622 4.420 0.044 0.000 0.271 89 P C -1.827 175.504 177.300 0.051 0.000 1.216 89 P CA -0.351 62.781 63.100 0.054 0.000 0.771 89 P CB 0.557 32.277 31.700 0.033 0.000 0.864 90 R N 2.229 122.752 120.500 0.038 0.000 2.575 90 R HA 0.325 4.671 4.340 0.009 0.000 0.293 90 R C -1.090 175.225 176.300 0.024 0.000 0.983 90 R CA -0.814 55.300 56.100 0.023 0.000 0.887 90 R CB 2.929 33.242 30.300 0.022 0.000 1.184 90 R HN 0.028 8.208 8.270 0.041 0.115 0.445 91 I N 3.102 123.687 120.570 0.025 0.000 3.744 91 I HA -0.041 4.153 4.170 0.040 0.000 0.240 91 I C 0.049 176.234 176.117 0.113 0.000 1.096 91 I CA 1.182 62.511 61.300 0.047 0.000 1.558 91 I CB 1.318 39.332 38.000 0.024 0.000 1.531 91 I HN 0.320 8.539 8.210 0.014 0.000 0.459 92 H N -0.308 118.747 119.070 -0.026 0.000 2.328 92 H HA 0.368 4.916 4.556 -0.014 0.000 0.230 92 H C -1.546 173.768 175.328 -0.023 0.000 1.481 92 H CA -3.135 52.901 56.048 -0.019 0.000 1.306 92 H CB 0.306 30.058 29.762 -0.017 0.000 1.531 92 H HN -0.181 8.174 8.280 0.124 0.000 0.533 93 P HA 0.122 4.494 4.420 -0.079 0.000 0.288 93 P C -1.594 175.602 177.300 -0.174 0.000 1.291 93 P CA -0.286 62.750 63.100 -0.106 0.000 0.766 93 P CB 1.995 33.654 31.700 -0.068 0.000 1.242 94 N N -3.143 115.485 118.700 -0.120 0.000 3.229 94 N HA 0.187 4.837 4.740 -0.149 0.000 0.315 94 N C 0.564 176.026 175.510 -0.080 0.000 1.520 94 N CA -0.734 52.247 53.050 -0.115 0.000 0.769 94 N CB 2.042 40.472 38.487 -0.094 0.000 1.766 94 N HN -0.215 8.110 8.380 -0.092 0.000 0.618 95 S N -0.016 115.645 115.700 -0.066 0.000 2.474 95 S HA -0.157 4.537 4.470 -0.049 -0.254 0.235 95 S C 1.130 175.703 174.600 -0.045 0.000 0.997 95 S CA 2.032 60.203 58.200 -0.050 0.000 0.949 95 S CB 0.027 63.203 63.200 -0.040 0.000 0.766 95 S HN 0.355 8.624 8.310 -0.067 0.000 0.517 96 I N -2.018 118.523 120.570 -0.048 0.000 2.676 96 I HA -0.177 3.969 4.170 -0.039 0.000 0.259 96 I C 0.360 176.447 176.117 -0.051 0.000 1.194 96 I CA 0.768 62.041 61.300 -0.045 0.000 1.473 96 I CB -0.171 37.803 38.000 -0.043 0.000 1.096 96 I HN -0.530 7.592 8.210 -0.053 0.056 0.443 97 c N -1.159 117.406 118.600 -0.058 0.000 2.517 97 c HA 0.079 4.607 4.570 -0.070 0.000 0.357 97 c C -0.011 174.042 174.090 -0.062 0.000 1.485 97 c CA -0.599 55.691 56.329 -0.065 0.000 2.148 97 c CB 1.226 43.697 42.510 -0.066 0.000 2.019 97 c HN -0.657 7.382 8.230 -0.059 0.156 0.576 98 A N 0.335 123.110 122.820 -0.075 0.000 2.639 98 A HA -0.159 4.122 4.320 -0.065 0.000 0.295 98 A C -0.741 176.811 177.584 -0.054 0.000 1.443 98 A CA 0.542 52.534 52.037 -0.075 0.000 1.117 98 A CB -1.350 17.578 19.000 -0.120 0.000 1.098 98 A HN 0.546 8.643 8.150 -0.087 0.000 0.552 99 A N 3.606 126.402 122.820 -0.041 0.000 2.783 99 A HA -0.372 3.932 4.320 -0.027 0.000 0.292 99 A C -1.227 176.340 177.584 -0.028 0.000 1.495 99 A CA 0.575 52.595 52.037 -0.029 0.000 0.787 99 A CB -1.780 17.209 19.000 -0.019 0.000 1.017 99 A HN 0.128 8.253 8.150 -0.041 0.000 0.516 100 N N -4.622 114.055 118.700 -0.038 0.000 2.714 100 N HA -0.552 4.294 4.740 -0.054 -0.138 0.253 100 N C -0.261 175.234 175.510 -0.026 0.000 1.024 100 N CA 1.039 54.064 53.050 -0.042 0.000 0.726 100 N CB -1.405 37.055 38.487 -0.045 0.000 0.908 100 N HN -0.082 8.257 8.380 -0.044 0.015 0.542 101 N N -0.949 117.738 118.700 -0.021 0.000 2.221 101 N HA -0.265 4.486 4.740 0.019 0.000 0.239 101 N C -0.804 174.716 175.510 0.017 0.000 1.328 101 N CA 1.412 54.466 53.050 0.008 0.000 0.878 101 N CB 1.207 39.700 38.487 0.009 0.000 1.083 101 N HN -0.210 8.149 8.380 -0.035 0.000 0.471 102 T N -6.360 108.221 114.554 0.046 0.000 2.711 102 T HA 0.117 4.487 4.350 0.033 0.000 0.302 102 T C -1.188 173.547 174.700 0.058 0.000 1.373 102 T CA -0.875 61.250 62.100 0.042 0.000 1.000 102 T CB 2.633 71.522 68.868 0.034 0.000 1.483 102 T HN -0.178 8.105 8.240 0.073 0.000 0.499 103 G N -0.139 108.685 108.800 0.041 0.000 2.633 103 G HA2 -0.453 3.519 3.960 0.020 0.000 0.263 103 G HA3 -0.453 3.522 3.960 0.025 0.000 0.263 103 G C -1.655 173.273 174.900 0.048 0.000 1.310 103 G CA 0.153 45.273 45.100 0.032 0.000 0.914 103 G HN -0.068 8.243 8.290 0.035 0.000 0.569 104 V N 0.610 120.540 119.914 0.028 0.000 2.617 104 V HA 0.040 4.339 4.120 0.064 -0.140 0.298 104 V C -0.698 175.434 176.094 0.064 0.000 1.048 104 V CA -0.355 61.968 62.300 0.039 0.000 0.964 104 V CB 0.613 32.430 31.823 -0.011 0.000 1.004 104 V HN 0.140 8.332 8.190 0.003 0.000 0.466 105 Y N 5.713 126.004 120.300 -0.016 0.000 2.406 105 Y HA 0.178 4.711 4.550 -0.027 0.000 0.340 105 Y C -2.095 173.789 175.900 -0.027 0.000 0.975 105 Y CA -1.111 56.979 58.100 -0.017 0.000 1.056 105 Y CB 3.774 42.235 38.460 0.001 0.000 1.210 105 Y HN -0.366 7.913 8.280 0.173 0.104 0.448 106 I N 7.043 127.627 120.570 0.024 0.000 2.359 106 I HA 0.537 4.878 4.170 0.023 -0.157 0.294 106 I C -1.877 174.322 176.117 0.137 0.000 0.987 106 I CA -1.298 60.006 61.300 0.007 0.000 1.225 106 I CB 1.758 39.643 38.000 -0.191 0.000 1.366 106 I HN 0.250 8.272 8.210 -0.313 0.000 0.466 107 L N 8.759 130.026 121.223 0.074 0.000 2.787 107 L HA 0.272 4.649 4.340 0.061 0.000 0.260 107 L C -1.626 175.178 176.870 -0.110 0.000 0.921 107 L CA -0.000 54.860 54.840 0.034 0.000 0.984 107 L CB 3.196 45.302 42.059 0.077 0.000 1.519 107 L HN 0.328 8.573 8.230 0.025 0.000 0.452 108 T N 3.630 118.153 114.554 -0.051 0.000 2.595 108 T HA -0.029 4.319 4.350 -0.004 0.000 0.339 108 T C -0.556 174.008 174.700 -0.227 0.000 1.059 108 T CA -0.069 61.995 62.100 -0.061 0.000 1.035 108 T CB 0.350 69.222 68.868 0.007 0.000 1.003 108 T HN 0.033 8.277 8.240 0.006 0.000 0.540 109 S N 0.948 116.587 115.700 -0.102 0.000 2.252 109 S HA 0.180 4.483 4.470 -0.279 0.000 0.187 109 S C 0.188 174.851 174.600 0.105 0.000 1.587 109 S CA -1.527 56.628 58.200 -0.074 0.000 1.215 109 S CB -1.071 62.208 63.200 0.130 0.000 1.085 109 S HN 0.035 8.358 8.310 0.022 0.000 0.466 110 N N 3.957 122.698 118.700 0.069 0.000 2.270 110 N HA -0.180 4.601 4.740 0.069 0.000 0.181 110 N C 0.626 176.207 175.510 0.118 0.000 1.016 110 N CA 1.316 54.415 53.050 0.081 0.000 0.870 110 N CB -0.193 38.327 38.487 0.056 0.000 0.979 110 N HN 0.310 8.705 8.380 0.025 0.000 0.431 111 T N 0.892 115.550 114.554 0.175 0.000 2.619 111 T HA -0.038 4.385 4.350 0.122 0.000 0.330 111 T C 0.560 175.356 174.700 0.161 0.000 1.037 111 T CA -0.277 61.932 62.100 0.182 0.000 1.005 111 T CB 0.583 69.621 68.868 0.282 0.000 1.084 111 T HN -0.253 8.087 8.240 0.193 0.017 0.521 112 S N 0.802 116.544 115.700 0.070 0.000 2.650 112 S HA -0.208 4.290 4.470 0.045 0.000 0.251 112 S C 0.283 174.908 174.600 0.042 0.000 1.325 112 S CA 0.024 58.232 58.200 0.014 0.000 0.967 112 S CB 0.884 64.040 63.200 -0.074 0.000 1.000 112 S HN 0.158 8.493 8.310 0.042 0.000 0.584 113 Q N -0.953 118.862 119.800 0.024 0.000 2.967 113 Q HA -0.277 4.270 4.340 0.345 0.000 0.201 113 Q C -1.069 174.916 176.000 -0.025 0.000 1.148 113 Q CA 1.452 57.336 55.803 0.135 0.000 1.177 113 Q CB 0.523 29.326 28.738 0.108 0.000 1.323 113 Q HN 0.021 8.289 8.270 -0.002 0.000 0.676 114 Y N -3.042 117.321 120.300 0.104 0.000 2.925 114 Y HA 0.062 4.633 4.550 0.034 0.000 0.349 114 Y C -1.243 174.551 175.900 -0.175 0.000 1.342 114 Y CA -0.187 57.879 58.100 -0.056 0.000 1.093 114 Y CB 4.088 42.449 38.460 -0.165 0.000 1.571 114 Y HN 0.030 8.476 8.280 0.276 0.000 0.438 115 D N -0.928 119.425 120.400 -0.078 0.000 2.319 115 D HA -0.141 4.391 4.640 -0.179 0.000 0.235 115 D C -0.852 175.186 176.300 -0.436 0.000 1.304 115 D CA 0.768 54.543 54.000 -0.376 0.000 0.894 115 D CB 0.642 40.911 40.800 -0.884 0.000 1.183 115 D HN 0.215 8.604 8.370 0.032 0.000 0.472 116 T N -1.371 112.962 114.554 -0.370 0.000 2.952 116 T HA 0.316 4.456 4.350 -0.350 0.000 0.305 116 T C -1.919 172.632 174.700 -0.249 0.000 1.064 116 T CA -1.006 60.931 62.100 -0.272 0.000 1.008 116 T CB 1.445 70.311 68.868 -0.003 0.000 1.078 116 T HN -0.038 8.032 8.240 -0.284 0.000 0.459 117 Y N 5.009 125.309 120.300 -0.000 0.000 2.457 117 Y HA 0.628 5.294 4.550 -0.058 -0.151 0.333 117 Y C -0.720 175.079 175.900 -0.168 0.000 1.119 117 Y CA -2.485 55.578 58.100 -0.062 0.000 1.143 117 Y CB 2.683 41.124 38.460 -0.031 0.000 1.230 117 Y HN -0.324 7.892 8.280 -0.107 0.000 0.469 118 c N -0.857 117.600 118.600 -0.239 0.000 2.888 118 c HA 0.297 4.839 4.570 -0.046 0.000 0.308 118 c C -2.431 171.548 174.090 -0.185 0.000 1.213 118 c CA -0.578 55.557 56.329 -0.323 0.000 1.461 118 c CB 3.495 45.653 42.510 -0.587 0.000 1.934 118 c HN 0.989 9.014 8.230 -0.342 0.000 0.474 119 F N 2.564 122.506 119.950 -0.013 0.000 2.493 119 F HA 0.641 5.504 4.527 0.195 -0.219 0.329 119 F C -2.328 173.611 175.800 0.231 0.000 1.126 119 F CA -1.946 56.133 58.000 0.131 0.000 0.937 119 F CB 3.283 42.319 39.000 0.059 0.000 1.146 119 F HN 1.046 9.378 8.300 0.236 0.109 0.442 120 N N 6.893 125.323 118.700 -0.451 0.000 2.417 120 N HA 0.345 4.978 4.740 -0.177 0.000 0.300 120 N C -1.268 173.789 175.510 -0.756 0.000 1.102 120 N CA -1.100 51.724 53.050 -0.376 0.000 0.886 120 N CB 4.005 42.433 38.487 -0.099 0.000 1.203 120 N HN 0.505 8.528 8.380 -0.371 0.134 0.496 121 A N 2.057 124.654 122.820 -0.372 0.000 2.140 121 A HA 0.078 4.213 4.320 -0.308 0.000 0.209 121 A C 0.470 177.969 177.584 -0.142 0.000 1.181 121 A CA 1.194 53.095 52.037 -0.226 0.000 0.824 121 A CB 0.090 19.068 19.000 -0.035 0.000 0.879 121 A HN 0.505 8.528 8.150 -0.212 0.000 0.480 122 S N -0.214 115.401 115.700 -0.141 0.000 2.356 122 S HA -0.190 4.230 4.470 -0.083 0.000 0.223 122 S C 0.674 175.204 174.600 -0.116 0.000 1.032 122 S CA 2.037 60.169 58.200 -0.114 0.000 1.005 122 S CB 0.381 63.503 63.200 -0.131 0.000 0.867 122 S HN -0.353 8.019 8.310 -0.155 -0.155 0.449 123 A N 2.110 124.840 122.820 -0.149 0.000 2.475 123 A HA -0.067 4.183 4.320 -0.117 0.000 0.239 123 A C -2.248 175.282 177.584 -0.089 0.000 1.087 123 A CA -0.681 51.279 52.037 -0.129 0.000 0.779 123 A CB -0.716 18.193 19.000 -0.153 0.000 1.036 123 A HN -0.548 7.762 8.150 -0.182 -0.269 0.506 124 P HA 0.192 4.599 4.420 -0.022 0.000 0.273 124 P C -1.163 176.137 177.300 -0.001 0.000 1.250 124 P CA -1.656 61.427 63.100 -0.029 0.000 0.793 124 P CB -0.611 31.072 31.700 -0.028 0.000 1.011 125 P HA -0.111 4.365 4.420 0.094 0.000 0.234 125 P C -0.776 176.570 177.300 0.076 0.000 1.167 125 P CA 0.889 64.028 63.100 0.066 0.000 0.763 125 P CB 0.453 32.190 31.700 0.061 0.000 0.835 126 E N -2.302 117.927 120.200 0.047 0.000 2.390 126 E HA 0.106 4.514 4.350 0.096 0.000 0.249 126 E C -1.057 175.550 176.600 0.012 0.000 0.981 126 E CA -1.552 54.880 56.400 0.054 0.000 0.860 126 E CB 1.555 31.276 29.700 0.035 0.000 1.278 126 E HN -0.563 7.736 8.360 0.024 0.075 0.416 127 E N -0.410 119.777 120.200 -0.022 0.000 2.493 127 E HA -0.290 4.083 4.350 -0.310 -0.209 0.255 127 E C -1.182 175.309 176.600 -0.182 0.000 0.999 127 E CA 0.367 56.638 56.400 -0.215 0.000 0.934 127 E CB 0.133 29.646 29.700 -0.310 0.000 0.940 127 E HN 0.156 8.535 8.360 0.032 0.000 0.473 128 D N 4.148 124.425 120.400 -0.205 0.000 2.425 128 D HA 0.278 4.845 4.640 -0.122 0.000 0.240 128 D C -1.361 174.836 176.300 -0.171 0.000 1.080 128 D CA -0.456 53.452 54.000 -0.154 0.000 0.836 128 D CB 2.636 43.359 40.800 -0.128 0.000 1.125 128 D HN 0.410 8.502 8.370 -0.247 0.129 0.525 129 c N 4.787 123.306 118.600 -0.134 0.000 3.290 129 c HA 0.361 4.860 4.570 -0.119 0.000 0.206 129 c C -1.575 172.473 174.090 -0.069 0.000 1.639 129 c CA -1.488 54.775 56.329 -0.109 0.000 1.408 129 c CB -0.896 41.550 42.510 -0.106 0.000 2.197 129 c HN 0.656 8.818 8.230 -0.113 0.000 0.508 130 T N -3.675 110.838 114.554 -0.069 0.000 2.647 130 T HA 0.085 4.414 4.350 -0.035 0.000 0.295 130 T C -0.924 173.747 174.700 -0.049 0.000 1.126 130 T CA -1.896 60.175 62.100 -0.048 0.000 1.040 130 T CB 1.792 70.633 68.868 -0.045 0.000 1.472 130 T HN -0.809 7.379 8.240 -0.086 0.000 0.500 131 S N 0.286 115.963 115.700 -0.039 0.000 2.647 131 S HA -0.141 4.310 4.470 -0.032 0.000 0.251 131 S C 0.304 174.867 174.600 -0.062 0.000 1.320 131 S CA 1.216 59.392 58.200 -0.040 0.000 0.968 131 S CB 0.386 63.568 63.200 -0.030 0.000 1.005 131 S HN 0.010 8.301 8.310 -0.033 0.000 0.576 132 V N -3.723 116.150 119.914 -0.068 0.000 5.083 132 V HA -0.200 3.868 4.120 -0.086 0.000 0.286 132 V C -1.431 174.584 176.094 -0.133 0.000 0.428 132 V CA 0.807 63.053 62.300 -0.089 0.000 0.750 132 V CB -1.944 29.833 31.823 -0.077 0.000 0.642 132 V HN 0.350 8.506 8.190 -0.056 0.000 1.362 133 T N -5.869 108.595 114.554 -0.150 0.000 3.305 133 T HA 0.153 4.315 4.350 -0.314 0.000 0.309 133 T C -2.081 172.442 174.700 -0.296 0.000 0.889 133 T CA -1.084 60.871 62.100 -0.242 0.000 1.386 133 T CB 1.528 70.284 68.868 -0.186 0.000 0.929 133 T HN -0.563 7.593 8.240 -0.111 0.017 0.538 134 D N 0.878 120.995 120.400 -0.472 0.000 2.758 134 D HA 0.152 4.654 4.640 -0.230 0.000 0.279 134 D C -0.970 174.844 176.300 -0.811 0.000 1.111 134 D CA -1.858 51.868 54.000 -0.458 0.000 1.109 134 D CB 3.223 43.952 40.800 -0.118 0.000 1.428 134 D HN -0.370 7.745 8.370 -0.424 0.000 0.586 135 L N -0.521 120.507 121.223 -0.326 0.000 2.489 135 L HA -0.064 4.176 4.340 -0.167 0.000 0.285 135 L C -0.039 176.709 176.870 -0.203 0.000 1.259 135 L CA 0.888 55.598 54.840 -0.217 0.000 0.828 135 L CB -0.175 41.747 42.059 -0.228 0.000 1.094 135 L HN 0.174 8.383 8.230 -0.035 0.000 0.524 136 P HA -0.069 4.308 4.420 -0.071 0.000 0.219 136 P C -0.629 176.694 177.300 0.039 0.000 1.150 136 P CA 1.934 65.027 63.100 -0.013 0.000 0.814 136 P CB 0.398 32.141 31.700 0.072 0.000 0.787 137 N N -2.261 116.511 118.700 0.119 0.000 2.166 137 N HA -0.029 4.767 4.740 0.093 0.000 0.213 137 N C -1.308 174.278 175.510 0.125 0.000 1.222 137 N CA -0.661 52.483 53.050 0.158 0.000 0.900 137 N CB 0.737 39.388 38.487 0.273 0.000 1.055 137 N HN -0.215 8.235 8.380 0.148 0.019 0.515 138 A N -1.196 121.630 122.820 0.011 0.000 2.578 138 A HA -0.317 3.919 4.320 -0.140 0.000 0.298 138 A C -2.016 175.579 177.584 0.018 0.000 1.472 138 A CA 1.060 53.067 52.037 -0.051 0.000 0.734 138 A CB -2.134 16.859 19.000 -0.011 0.000 1.091 138 A HN 0.091 8.114 8.150 -0.043 0.101 0.426 139 F N -3.244 116.740 119.950 0.057 0.000 2.483 139 F HA 0.260 4.813 4.527 0.043 0.000 0.329 139 F C -1.046 174.789 175.800 0.059 0.000 1.064 139 F CA -2.701 55.330 58.000 0.052 0.000 0.986 139 F CB 1.351 40.379 39.000 0.048 0.000 1.218 139 F HN -0.589 7.335 8.300 -0.627 0.000 0.484 140 D N -0.075 120.508 120.400 0.305 0.000 2.453 140 D HA 0.147 4.858 4.640 0.119 0.000 0.238 140 D C -0.929 175.526 176.300 0.258 0.000 1.088 140 D CA -1.124 52.995 54.000 0.197 0.000 0.854 140 D CB 0.514 41.380 40.800 0.110 0.000 1.076 140 D HN 0.006 8.570 8.370 0.323 0.000 0.533 141 G N 1.421 110.400 108.800 0.298 0.000 2.671 141 G HA2 0.280 4.347 3.960 0.179 0.000 0.275 141 G HA3 0.280 4.403 3.960 0.272 0.000 0.275 141 G C -1.552 173.429 174.900 0.135 0.000 1.368 141 G CA -1.648 43.587 45.100 0.225 0.000 1.044 141 G HN -0.027 8.439 8.290 0.294 0.000 0.543 142 P HA 0.018 4.476 4.420 0.064 0.000 0.259 142 P C -1.948 175.395 177.300 0.072 0.000 1.307 142 P CA 0.376 63.520 63.100 0.074 0.000 0.768 142 P CB 0.060 31.795 31.700 0.059 0.000 1.199 143 I N -2.705 117.917 120.570 0.088 0.000 2.548 143 I HA 0.207 4.524 4.170 0.059 -0.111 0.287 143 I C -1.030 175.125 176.117 0.063 0.000 1.103 143 I CA -1.083 60.260 61.300 0.073 0.000 1.049 143 I CB 2.945 40.993 38.000 0.079 0.000 1.232 143 I HN -0.775 7.350 8.210 0.112 0.152 0.429 144 T N 7.127 121.710 114.554 0.048 0.000 2.904 144 T HA 0.260 4.632 4.350 0.037 0.000 0.290 144 T C -1.425 173.292 174.700 0.028 0.000 1.018 144 T CA -0.328 61.795 62.100 0.039 0.000 1.075 144 T CB 1.244 70.137 68.868 0.041 0.000 0.986 144 T HN -0.051 8.217 8.240 0.047 0.000 0.523 145 I N 2.713 123.294 120.570 0.018 0.000 2.787 145 I HA 0.373 4.859 4.170 0.009 -0.312 0.294 145 I C -2.437 173.690 176.117 0.017 0.000 1.365 145 I CA -1.109 60.187 61.300 -0.006 0.000 1.029 145 I CB 3.430 41.384 38.000 -0.076 0.000 1.313 145 I HN 0.107 8.329 8.210 0.021 0.000 0.431 146 T N 2.769 117.354 114.554 0.052 0.000 2.906 146 T HA 0.460 4.857 4.350 0.078 0.000 0.295 146 T C -1.622 173.132 174.700 0.089 0.000 1.075 146 T CA -2.400 59.770 62.100 0.116 0.000 1.005 146 T CB 2.412 71.419 68.868 0.233 0.000 1.136 146 T HN 0.506 8.770 8.240 0.041 0.000 0.498 147 I N -2.531 118.102 120.570 0.104 0.000 3.133 147 I HA 0.778 5.073 4.170 -0.012 -0.131 0.311 147 I C -1.470 174.718 176.117 0.120 0.000 1.072 147 I CA -2.406 58.932 61.300 0.062 0.000 1.015 147 I CB 3.320 41.362 38.000 0.070 0.000 1.233 147 I HN -0.039 8.237 8.210 0.110 0.000 0.473 148 V N -2.255 117.698 119.914 0.065 0.000 2.614 148 V HA -0.046 4.174 4.120 0.167 0.000 0.291 148 V C -0.981 175.139 176.094 0.043 0.000 1.049 148 V CA -0.081 62.268 62.300 0.082 0.000 1.038 148 V CB 0.294 32.135 31.823 0.030 0.000 0.980 148 V HN -0.498 7.695 8.190 0.006 0.000 0.481 149 N N 4.213 122.940 118.700 0.045 0.000 2.240 149 N HA -0.147 4.603 4.740 0.018 0.000 0.250 149 N C 1.562 177.073 175.510 0.002 0.000 1.316 149 N CA -0.002 53.060 53.050 0.019 0.000 0.894 149 N CB 0.546 39.042 38.487 0.015 0.000 1.101 149 N HN 0.015 8.434 8.380 0.065 0.000 0.491 150 R N -2.107 118.391 120.500 -0.004 0.000 2.115 150 R HA -0.263 4.194 4.340 -0.021 -0.130 0.230 150 R C 0.977 177.270 176.300 -0.012 0.000 1.111 150 R CA 2.497 58.590 56.100 -0.013 0.000 0.976 150 R CB -0.193 30.100 30.300 -0.012 0.000 0.870 150 R HN 0.334 8.604 8.270 -0.000 0.000 0.445 151 D N -3.036 117.362 120.400 -0.004 0.000 2.309 151 D HA -0.163 4.475 4.640 -0.003 0.000 0.212 151 D C 0.507 176.806 176.300 -0.002 0.000 0.968 151 D CA 0.407 54.406 54.000 -0.001 0.000 0.882 151 D CB -0.536 40.267 40.800 0.006 0.000 0.918 151 D HN -0.343 8.009 8.370 0.000 0.019 0.503 152 G N -1.841 106.956 108.800 -0.004 0.000 2.366 152 G HA2 -0.271 3.682 3.960 -0.012 0.000 0.299 152 G HA3 -0.271 3.670 3.960 -0.032 0.000 0.299 152 G C -0.460 174.447 174.900 0.011 0.000 1.020 152 G CA 0.780 45.873 45.100 -0.011 0.000 1.026 152 G HN -0.601 7.503 8.290 -0.003 0.184 0.512 153 T N -4.702 109.872 114.554 0.032 0.000 3.400 153 T HA -0.025 4.353 4.350 0.047 0.000 0.228 153 T C -0.023 174.725 174.700 0.080 0.000 0.992 153 T CA -0.177 61.952 62.100 0.048 0.000 1.222 153 T CB 1.286 70.176 68.868 0.037 0.000 1.236 153 T HN -0.490 7.771 8.240 0.034 0.000 0.357 154 R N 2.546 123.097 120.500 0.085 0.000 2.388 154 R HA 0.352 4.815 4.340 0.205 0.000 0.314 154 R C -0.516 175.870 176.300 0.143 0.000 0.959 154 R CA -1.072 55.109 56.100 0.136 0.000 0.851 154 R CB 1.483 31.828 30.300 0.075 0.000 1.168 154 R HN -0.092 8.212 8.270 0.057 0.000 0.472 155 Y N 3.705 124.005 120.300 0.001 0.000 2.607 155 Y HA -0.174 4.370 4.550 -0.009 0.000 0.348 155 Y C -1.305 174.594 175.900 -0.003 0.000 1.261 155 Y CA -0.760 57.337 58.100 -0.005 0.000 1.480 155 Y CB 0.148 38.603 38.460 -0.009 0.000 1.358 155 Y HN 0.182 8.805 8.280 0.572 0.000 0.630 156 V N 1.163 120.946 119.914 -0.219 0.000 2.713 156 V HA 0.136 4.038 4.120 -0.363 0.000 0.307 156 V C -1.469 174.418 176.094 -0.345 0.000 1.052 156 V CA -0.679 61.443 62.300 -0.297 0.000 0.967 156 V CB 2.228 33.982 31.823 -0.114 0.000 1.019 156 V HN -0.200 7.987 8.190 -0.005 0.000 0.459 157 Q N 3.462 123.076 119.800 -0.309 0.000 2.320 157 Q HA 0.094 4.373 4.340 -0.101 0.000 0.272 157 Q C -1.424 174.504 176.000 -0.119 0.000 1.023 157 Q CA -0.319 55.371 55.803 -0.189 0.000 0.855 157 Q CB 2.270 30.873 28.738 -0.226 0.000 1.367 157 Q HN -0.020 8.079 8.270 -0.285 0.000 0.406 158 K N -0.085 120.276 120.400 -0.065 0.000 3.096 158 K HA -0.205 4.092 4.320 -0.039 0.000 0.266 158 K C -1.053 175.503 176.600 -0.073 0.000 1.043 158 K CA 0.072 56.325 56.287 -0.056 0.000 0.758 158 K CB -1.148 31.322 32.500 -0.051 0.000 1.260 158 K HN 0.307 8.531 8.250 -0.043 0.000 0.481 159 G N -0.750 108.005 108.800 -0.075 0.000 2.588 159 G HA2 0.037 3.935 3.960 -0.104 0.000 0.281 159 G HA3 0.037 3.951 3.960 -0.077 0.000 0.281 159 G C -0.925 173.908 174.900 -0.112 0.000 1.236 159 G CA -0.521 44.524 45.100 -0.091 0.000 0.969 159 G HN -0.478 7.765 8.290 -0.063 0.009 0.504 160 E N -1.346 118.741 120.200 -0.190 0.000 2.292 160 E HA 0.106 4.312 4.350 -0.240 0.000 0.258 160 E C -0.098 176.361 176.600 -0.235 0.000 1.115 160 E CA -0.430 55.766 56.400 -0.340 0.000 0.929 160 E CB 0.984 30.282 29.700 -0.670 0.000 1.161 160 E HN -0.035 8.213 8.360 -0.187 0.000 0.453 161 Y N -3.728 116.566 120.300 -0.010 0.000 3.234 161 Y HA -0.277 4.269 4.550 -0.007 0.000 0.207 161 Y C -0.323 175.574 175.900 -0.006 0.000 1.316 161 Y CA 0.668 58.763 58.100 -0.008 0.000 1.309 161 Y CB -2.358 36.097 38.460 -0.009 0.000 1.408 161 Y HN 0.416 8.512 8.280 -0.306 0.000 0.544 162 R N 0.068 120.625 120.500 0.095 0.000 2.816 162 R HA 0.195 4.577 4.340 0.070 0.000 0.382 162 R C -0.418 175.910 176.300 0.048 0.000 1.140 162 R CA -0.204 55.932 56.100 0.059 0.000 1.050 162 R CB 0.194 30.510 30.300 0.026 0.000 1.396 162 R HN 0.029 8.333 8.270 0.057 0.000 0.583 163 T N 0.739 115.329 114.554 0.060 0.000 2.771 163 T HA 0.043 4.415 4.350 0.036 0.000 0.291 163 T C -0.451 174.273 174.700 0.039 0.000 0.954 163 T CA -0.261 61.866 62.100 0.045 0.000 1.045 163 T CB 0.454 69.351 68.868 0.048 0.000 0.917 163 T HN -0.340 7.891 8.240 0.085 0.060 0.484 164 N N 6.389 125.109 118.700 0.033 0.000 2.492 164 N HA 0.013 4.772 4.740 0.032 0.000 0.260 164 N C -1.584 173.943 175.510 0.029 0.000 1.215 164 N CA -1.310 51.760 53.050 0.032 0.000 0.923 164 N CB 0.998 39.505 38.487 0.033 0.000 1.092 164 N HN 0.188 8.588 8.380 0.032 0.000 0.448 165 P HA 0.136 4.569 4.420 0.023 0.000 0.271 165 P C -1.880 175.437 177.300 0.029 0.000 1.226 165 P CA 0.172 63.288 63.100 0.026 0.000 0.765 165 P CB 0.304 32.020 31.700 0.027 0.000 0.835 166 E N 0.755 120.970 120.200 0.025 0.000 2.539 166 E HA 0.172 4.544 4.350 0.037 0.000 0.332 166 E C -1.794 174.815 176.600 0.015 0.000 0.910 166 E CA -0.445 55.971 56.400 0.027 0.000 0.785 166 E CB 1.327 31.043 29.700 0.025 0.000 1.406 166 E HN 0.135 8.506 8.360 0.020 0.000 0.391 167 D N 3.459 123.872 120.400 0.022 0.000 2.414 167 D HA 0.408 5.023 4.640 -0.042 0.000 0.241 167 D C -0.960 175.336 176.300 -0.007 0.000 1.008 167 D CA -0.669 53.319 54.000 -0.021 0.000 1.001 167 D CB 2.040 42.809 40.800 -0.052 0.000 1.277 167 D HN 0.195 8.594 8.370 0.048 0.000 0.538 168 I N -0.396 120.122 120.570 -0.087 0.000 2.545 168 I HA 0.276 4.484 4.170 0.063 0.000 0.292 168 I C -1.475 174.555 176.117 -0.146 0.000 1.040 168 I CA -0.348 60.931 61.300 -0.035 0.000 1.068 168 I CB 1.815 39.803 38.000 -0.021 0.000 1.251 168 I HN 0.032 8.149 8.210 -0.156 0.000 0.424 169 Y N 7.595 127.898 120.300 0.005 0.000 2.902 169 Y HA 0.286 4.838 4.550 0.003 0.000 0.353 169 Y C -2.096 173.806 175.900 0.004 0.000 1.116 169 Y CA -3.578 54.525 58.100 0.004 0.000 1.222 169 Y CB -0.005 38.457 38.460 0.003 0.000 1.302 169 Y HN 0.230 8.649 8.280 0.232 0.000 0.590 170 P HA 0.033 4.487 4.420 0.057 0.000 0.269 170 P C -0.852 176.484 177.300 0.060 0.000 1.252 170 P CA -0.165 62.967 63.100 0.053 0.000 0.780 170 P CB 0.255 31.965 31.700 0.016 0.000 0.829 171 S N 5.431 121.168 115.700 0.062 0.000 2.411 171 S HA 0.062 4.568 4.470 0.060 0.000 0.304 171 S C -0.715 173.905 174.600 0.033 0.000 1.098 171 S CA 0.451 58.681 58.200 0.051 0.000 1.068 171 S CB 0.278 63.505 63.200 0.046 0.000 1.032 171 S HN 0.257 8.603 8.310 0.061 0.000 0.511 172 N N 4.910 123.627 118.700 0.028 0.000 2.752 172 N HA 0.263 5.014 4.740 0.017 0.000 0.260 172 N C -2.178 173.342 175.510 0.016 0.000 1.562 172 N CA -0.830 52.231 53.050 0.019 0.000 0.788 172 N CB 1.251 39.747 38.487 0.014 0.000 1.192 172 N HN 0.131 8.529 8.380 0.031 0.000 0.503 173 P HA 0.271 4.699 4.420 0.015 0.000 0.275 173 P C -1.257 176.049 177.300 0.010 0.000 1.270 173 P CA 0.097 63.206 63.100 0.014 0.000 0.791 173 P CB 1.330 33.039 31.700 0.014 0.000 1.089 174 T N -1.829 112.731 114.554 0.009 0.000 2.889 174 T HA 0.247 4.601 4.350 0.007 0.000 0.315 174 T C -1.868 172.836 174.700 0.006 0.000 1.291 174 T CA -0.556 61.548 62.100 0.007 0.000 1.028 174 T CB 1.361 70.233 68.868 0.006 0.000 1.235 174 T HN 0.059 8.305 8.240 0.009 0.000 0.491 175 D N 1.530 121.933 120.400 0.005 0.000 2.665 175 D HA 0.409 5.051 4.640 0.005 0.000 0.287 175 D C -2.133 174.169 176.300 0.004 0.000 1.266 175 D CA -0.027 53.975 54.000 0.005 0.000 0.830 175 D CB 2.434 43.236 40.800 0.005 0.000 1.356 175 D HN -0.064 8.309 8.370 0.005 0.000 0.437 176 D N -0.055 120.347 120.400 0.003 0.000 2.878 176 D HA 0.107 4.748 4.640 0.003 0.000 0.211 176 D C -1.730 174.571 176.300 0.003 0.000 1.271 176 D CA -0.465 53.537 54.000 0.003 0.000 0.845 176 D CB 1.513 42.314 40.800 0.003 0.000 1.679 176 D HN -0.054 8.318 8.370 0.003 0.000 0.536 177 D N 1.522 121.924 120.400 0.002 0.000 2.527 177 D HA 0.303 4.944 4.640 0.002 0.000 0.233 177 D C -0.693 175.608 176.300 0.002 0.000 1.063 177 D CA -0.428 53.573 54.000 0.002 0.000 0.880 177 D CB 1.811 42.612 40.800 0.002 0.000 1.457 177 D HN 0.085 8.456 8.370 0.002 0.000 0.475 178 V N 0.000 119.915 119.914 0.002 0.000 2.409 178 V HA 0.000 4.121 4.120 0.001 0.000 0.244 178 V CA 0.000 62.301 62.300 0.001 0.000 1.235 178 V CB 0.000 31.824 31.823 0.001 0.000 1.184 178 V HN 0.000 8.191 8.190 0.002 0.000 0.556