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 2ai6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVADLALIP DVDIDSDGVF KYVLIRVHSA PRSGAPAAES KEIVRGYKWA DATA SEQUENCE EYHADIYDKV SGDMQKQGCD CECLGGGRIS HQSQDKKIHV YGYSMAYGPA DATA SEQUENCE QHAISTEKIK AKYPDYEVTW ANDGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 A N 3.554 126.375 122.820 0.003 0.000 2.475 2 A HA 0.485 4.808 4.320 0.004 0.000 0.301 2 A C -2.042 175.545 177.584 0.005 0.000 1.059 2 A CA -0.266 51.773 52.037 0.004 0.000 0.710 2 A CB 1.744 20.746 19.000 0.004 0.000 1.288 2 A HN 0.366 8.518 8.150 0.003 0.000 0.408 3 V N -1.244 118.674 119.914 0.006 0.000 2.614 3 V HA 0.103 4.227 4.120 0.007 0.000 0.291 3 V C -0.666 175.433 176.094 0.008 0.000 1.049 3 V CA -0.491 61.813 62.300 0.007 0.000 1.038 3 V CB 0.280 32.108 31.823 0.008 0.000 0.980 3 V HN -0.089 8.104 8.190 0.006 0.000 0.481 4 A N 5.818 128.643 122.820 0.009 0.000 2.292 4 A HA 0.055 4.381 4.320 0.010 0.000 0.265 4 A C -1.788 175.804 177.584 0.012 0.000 1.133 4 A CA -0.028 52.016 52.037 0.011 0.000 0.807 4 A CB 1.137 20.144 19.000 0.011 0.000 1.102 4 A HN 0.247 8.403 8.150 0.009 0.000 0.502 5 D N -4.132 116.276 120.400 0.013 0.000 2.602 5 D HA 0.141 4.791 4.640 0.015 0.000 0.236 5 D C 1.363 177.671 176.300 0.014 0.000 1.209 5 D CA -1.133 52.875 54.000 0.014 0.000 0.831 5 D CB 3.175 43.982 40.800 0.013 0.000 1.478 5 D HN -0.214 8.164 8.370 0.013 0.000 0.438 6 L N 1.823 123.055 121.223 0.015 0.000 2.189 6 L HA -0.340 4.007 4.340 0.012 0.000 0.214 6 L C 1.392 178.269 176.870 0.011 0.000 1.097 6 L CA 2.951 57.798 54.840 0.013 0.000 0.764 6 L CB -0.015 42.052 42.059 0.012 0.000 0.900 6 L HN 0.634 8.874 8.230 0.017 0.000 0.436 7 A N -2.390 120.438 122.820 0.012 0.000 2.014 7 A HA -0.151 4.176 4.320 0.011 0.000 0.218 7 A C 1.354 178.947 177.584 0.014 0.000 1.163 7 A CA 2.084 54.129 52.037 0.012 0.000 0.652 7 A CB -0.020 18.986 19.000 0.011 0.000 0.808 7 A HN -0.140 8.372 8.150 0.012 -0.354 0.449 8 L N -2.908 118.324 121.223 0.014 0.000 2.341 8 L HA -0.149 4.201 4.340 0.016 0.000 0.214 8 L C 0.612 177.494 176.870 0.019 0.000 1.115 8 L CA 0.487 55.336 54.840 0.016 0.000 0.820 8 L CB 0.314 42.382 42.059 0.014 0.000 0.944 8 L HN -0.553 7.527 8.230 0.014 0.158 0.452 9 I N -0.718 119.864 120.570 0.019 0.000 2.752 9 I HA -0.178 4.007 4.170 0.025 0.000 0.289 9 I C -1.809 174.325 176.117 0.029 0.000 1.197 9 I CA -0.981 60.333 61.300 0.023 0.000 1.432 9 I CB -0.690 37.322 38.000 0.020 0.000 1.359 9 I HN -0.927 7.293 8.210 0.017 0.000 0.571 10 P HA -0.053 4.391 4.420 0.040 0.000 0.261 10 P C -0.365 176.962 177.300 0.044 0.000 1.183 10 P CA 0.555 63.682 63.100 0.045 0.000 0.761 10 P CB 0.371 32.108 31.700 0.062 0.000 0.785 11 D N 3.074 123.496 120.400 0.037 0.000 2.216 11 D HA -0.108 4.548 4.640 0.027 0.000 0.208 11 D C -0.536 175.785 176.300 0.035 0.000 0.960 11 D CA 2.081 56.099 54.000 0.030 0.000 0.861 11 D CB 0.494 41.306 40.800 0.021 0.000 0.985 11 D HN 0.482 8.874 8.370 0.035 0.000 0.493 12 V N -4.671 115.267 119.914 0.039 0.000 2.808 12 V HA 0.350 4.671 4.120 0.040 -0.178 0.308 12 V C -1.717 174.402 176.094 0.042 0.000 1.099 12 V CA -1.749 60.572 62.300 0.036 0.000 0.920 12 V CB 3.668 35.505 31.823 0.022 0.000 1.014 12 V HN -0.736 7.479 8.190 0.041 0.000 0.425 13 D N 5.963 126.379 120.400 0.028 0.000 2.591 13 D HA 0.290 4.953 4.640 0.038 0.000 0.222 13 D C -2.025 174.180 176.300 -0.159 0.000 1.360 13 D CA -0.137 53.883 54.000 0.034 0.000 0.967 13 D CB 2.243 43.140 40.800 0.161 0.000 1.456 13 D HN 0.164 8.536 8.370 0.004 0.000 0.588 14 I N -1.995 118.458 120.570 -0.195 0.000 2.894 14 I HA 0.934 4.739 4.170 -0.881 -0.164 0.302 14 I C -2.409 173.517 176.117 -0.319 0.000 1.188 14 I CA -2.593 58.468 61.300 -0.398 0.000 1.014 14 I CB 4.774 42.699 38.000 -0.125 0.000 1.242 14 I HN -0.311 7.855 8.210 -0.073 0.000 0.430 15 D N 3.610 123.647 120.400 -0.604 0.000 2.384 15 D HA -0.015 4.471 4.640 -0.257 0.000 0.244 15 D C -0.558 175.531 176.300 -0.352 0.000 1.251 15 D CA 0.536 54.197 54.000 -0.565 0.000 0.961 15 D CB 1.506 41.748 40.800 -0.930 0.000 1.116 15 D HN 0.024 7.819 8.370 -0.958 0.000 0.484 16 S N -2.275 113.348 115.700 -0.127 0.000 3.067 16 S HA 0.096 4.711 4.470 0.242 0.000 0.253 16 S C -1.636 173.025 174.600 0.102 0.000 0.942 16 S CA 0.136 58.384 58.200 0.080 0.000 1.197 16 S CB 1.190 64.402 63.200 0.020 0.000 1.143 16 S HN 0.050 8.269 8.310 -0.152 0.000 0.638 17 D N 0.560 121.036 120.400 0.127 0.000 2.593 17 D HA 0.105 4.818 4.640 0.121 0.000 0.241 17 D C -0.382 176.073 176.300 0.257 0.000 1.257 17 D CA -1.244 52.843 54.000 0.145 0.000 0.828 17 D CB 0.337 41.177 40.800 0.066 0.000 1.049 17 D HN -0.267 8.261 8.370 0.039 -0.135 0.490 18 G N -2.955 106.080 108.800 0.393 0.000 2.520 18 G HA2 -0.091 4.044 3.960 0.292 0.000 0.067 18 G HA3 -0.091 4.019 3.960 0.250 0.000 0.067 18 G C -2.547 172.514 174.900 0.268 0.000 0.977 18 G CA -0.296 44.995 45.100 0.318 0.000 1.152 18 G HN -0.331 8.248 8.290 0.481 0.000 0.479 19 V N 2.580 122.622 119.914 0.214 0.000 2.531 19 V HA 0.844 5.060 4.120 -0.173 -0.200 0.301 19 V C -0.755 175.420 176.094 0.135 0.000 1.034 19 V CA -1.174 61.145 62.300 0.031 0.000 0.865 19 V CB 2.782 34.624 31.823 0.032 0.000 0.995 19 V HN 0.009 8.342 8.190 0.239 0.000 0.424 20 F N 2.458 122.439 119.950 0.052 0.000 2.773 20 F HA 0.450 4.981 4.527 0.007 0.000 0.314 20 F C -2.894 172.932 175.800 0.044 0.000 1.160 20 F CA -1.727 56.282 58.000 0.015 0.000 0.920 20 F CB 1.352 40.333 39.000 -0.032 0.000 1.323 20 F HN 0.664 8.538 8.300 -0.710 0.000 0.457 21 K N -1.412 119.088 120.400 0.167 0.000 2.123 21 K HA 0.376 4.871 4.320 0.148 -0.085 0.248 21 K C -1.868 174.893 176.600 0.268 0.000 0.969 21 K CA -0.879 55.480 56.287 0.120 0.000 0.882 21 K CB 2.882 35.292 32.500 -0.149 0.000 1.080 21 K HN 0.546 8.921 8.250 0.210 0.000 0.441 22 Y N -1.275 119.141 120.300 0.194 0.000 2.644 22 Y HA 0.552 5.268 4.550 0.126 -0.090 0.338 22 Y C -3.185 172.893 175.900 0.297 0.000 1.119 22 Y CA -1.848 56.364 58.100 0.188 0.000 1.060 22 Y CB 3.976 42.510 38.460 0.123 0.000 1.294 22 Y HN 0.611 9.198 8.280 0.512 0.000 0.472 23 V N -0.480 118.969 119.914 -0.776 0.000 3.147 23 V HA 0.329 4.084 4.120 -0.759 -0.091 0.306 23 V C -3.153 172.567 176.094 -0.623 0.000 1.209 23 V CA -2.126 59.785 62.300 -0.649 0.000 1.023 23 V CB 5.181 36.976 31.823 -0.047 0.000 1.059 23 V HN 0.648 8.568 8.190 -0.451 0.000 0.435 24 L N 6.901 127.896 121.223 -0.381 0.000 2.316 24 L HA 0.719 5.208 4.340 -0.013 -0.157 0.280 24 L C -2.301 174.510 176.870 -0.098 0.000 1.006 24 L CA -1.503 53.264 54.840 -0.120 0.000 0.836 24 L CB 3.024 45.048 42.059 -0.058 0.000 1.221 24 L HN 0.284 8.304 8.230 -0.350 0.000 0.418 25 I N 3.767 124.315 120.570 -0.036 0.000 2.433 25 I HA 0.737 5.023 4.170 -0.073 -0.160 0.292 25 I C -2.536 173.549 176.117 -0.052 0.000 1.001 25 I CA -2.650 58.636 61.300 -0.023 0.000 1.119 25 I CB 3.732 41.790 38.000 0.095 0.000 1.289 25 I HN 0.603 8.812 8.210 -0.003 0.000 0.438 26 R N 6.994 127.432 120.500 -0.103 0.000 2.539 26 R HA 0.324 4.733 4.340 -0.142 -0.155 0.275 26 R C -1.247 174.903 176.300 -0.249 0.000 1.077 26 R CA 0.100 56.092 56.100 -0.180 0.000 1.097 26 R CB 1.595 31.764 30.300 -0.219 0.000 1.018 26 R HN 0.763 8.970 8.270 -0.106 0.000 0.483 27 V N 4.708 124.452 119.914 -0.283 0.000 2.577 27 V HA 0.510 4.633 4.120 -0.230 -0.141 0.303 27 V C -1.381 174.545 176.094 -0.281 0.000 1.042 27 V CA -1.808 60.351 62.300 -0.235 0.000 0.872 27 V CB 2.499 34.272 31.823 -0.084 0.000 0.998 27 V HN 0.902 8.956 8.190 -0.226 0.000 0.423 28 H N 6.405 125.484 119.070 0.014 0.000 2.472 28 H HA 0.530 5.214 4.556 0.006 -0.124 0.335 28 H C 0.381 175.715 175.328 0.009 0.000 1.136 28 H CA -2.031 54.023 56.048 0.009 0.000 1.264 28 H CB 2.173 31.940 29.762 0.008 0.000 1.486 28 H HN 0.820 9.025 8.280 -0.124 0.000 0.517 29 S N 1.599 117.379 115.700 0.133 0.000 2.519 29 S HA -0.207 4.296 4.470 0.055 0.000 0.320 29 S C -0.893 173.746 174.600 0.065 0.000 1.179 29 S CA 1.812 60.055 58.200 0.073 0.000 1.173 29 S CB -1.006 62.225 63.200 0.052 0.000 1.224 29 S HN 0.398 8.798 8.310 0.149 0.000 0.542 30 A N 3.939 126.793 122.820 0.056 0.000 2.596 30 A HA 0.451 4.790 4.320 0.032 0.000 0.276 30 A C -3.043 174.559 177.584 0.029 0.000 0.962 30 A CA -1.244 50.817 52.037 0.040 0.000 1.010 30 A CB -0.061 18.967 19.000 0.046 0.000 1.220 30 A HN -0.028 8.155 8.150 0.054 0.000 0.549 31 P HA -0.263 4.194 4.420 0.017 -0.028 0.261 31 P C -0.113 177.195 177.300 0.014 0.000 1.165 31 P CA 1.060 64.170 63.100 0.018 0.000 0.759 31 P CB -0.470 31.240 31.700 0.016 0.000 0.772 32 R N -0.892 119.614 120.500 0.011 0.000 3.826 32 R HA -0.499 3.845 4.340 0.006 0.000 0.295 32 R C -0.559 175.746 176.300 0.008 0.000 1.200 32 R CA 1.176 57.281 56.100 0.008 0.000 0.818 32 R CB -2.775 27.529 30.300 0.006 0.000 1.216 32 R HN 0.833 8.987 8.270 0.010 0.122 0.513 33 S N -5.994 109.713 115.700 0.011 0.000 3.533 33 S HA -0.318 4.230 4.470 0.013 -0.070 0.347 33 S C 0.007 174.613 174.600 0.009 0.000 1.101 33 S CA 1.390 59.596 58.200 0.010 0.000 1.009 33 S CB -1.158 62.047 63.200 0.008 0.000 0.916 33 S HN 0.264 8.525 8.310 0.013 0.057 0.496 34 G N -2.552 106.254 108.800 0.010 0.000 4.213 34 G HA2 0.099 4.063 3.960 0.007 0.000 0.274 34 G HA3 0.099 4.064 3.960 0.007 0.000 0.274 34 G C -1.423 173.482 174.900 0.009 0.000 1.033 34 G CA -0.144 44.960 45.100 0.008 0.000 0.822 34 G HN -0.038 8.128 8.290 0.011 0.131 0.432 35 A N 2.070 124.897 122.820 0.013 0.000 2.483 35 A HA 0.191 4.518 4.320 0.013 0.000 0.238 35 A C -0.255 177.337 177.584 0.012 0.000 1.070 35 A CA -1.240 50.805 52.037 0.014 0.000 0.770 35 A CB -0.853 18.159 19.000 0.020 0.000 1.008 35 A HN -0.718 7.441 8.150 0.014 0.000 0.497 36 P HA -0.010 4.414 4.420 0.008 0.000 0.245 36 P C -1.260 176.046 177.300 0.010 0.000 1.212 36 P CA 0.771 63.877 63.100 0.009 0.000 0.774 36 P CB 0.603 32.308 31.700 0.009 0.000 0.999 37 A N -0.897 121.931 122.820 0.013 0.000 2.529 37 A HA 0.163 4.489 4.320 0.010 0.000 0.296 37 A C -2.287 175.308 177.584 0.019 0.000 1.205 37 A CA -0.504 51.542 52.037 0.014 0.000 0.671 37 A CB 1.419 20.429 19.000 0.015 0.000 1.301 37 A HN -0.733 7.358 8.150 0.016 0.068 0.450 38 A N -1.858 120.973 122.820 0.019 0.000 2.674 38 A HA 0.344 4.686 4.320 0.038 0.000 0.286 38 A C -0.311 177.299 177.584 0.044 0.000 0.980 38 A CA -0.557 51.495 52.037 0.026 0.000 1.028 38 A CB 0.756 19.756 19.000 0.000 0.000 1.199 38 A HN 0.199 8.358 8.150 0.016 0.000 0.499 39 E N -0.105 120.122 120.200 0.046 0.000 2.410 39 E HA -0.010 4.369 4.350 0.047 0.000 0.255 39 E C -0.737 175.913 176.600 0.084 0.000 1.194 39 E CA -0.400 56.031 56.400 0.051 0.000 0.955 39 E CB 0.954 30.673 29.700 0.033 0.000 0.988 39 E HN -0.315 8.068 8.360 0.038 0.000 0.461 40 S N -0.368 115.376 115.700 0.073 0.000 2.588 40 S HA 0.816 5.459 4.470 0.042 -0.149 0.275 40 S C -1.132 173.468 174.600 0.001 0.000 1.130 40 S CA -0.981 57.251 58.200 0.054 0.000 0.855 40 S CB 3.361 66.629 63.200 0.114 0.000 1.116 40 S HN 0.147 8.488 8.310 0.051 0.000 0.472 41 K N -0.703 119.674 120.400 -0.038 0.000 2.548 41 K HA 0.467 4.770 4.320 -0.029 0.000 0.282 41 K C -2.152 174.413 176.600 -0.059 0.000 1.006 41 K CA -1.516 54.749 56.287 -0.036 0.000 0.892 41 K CB 2.446 34.935 32.500 -0.018 0.000 1.499 41 K HN 0.515 8.720 8.250 -0.075 0.000 0.433 42 E N -0.788 119.385 120.200 -0.044 0.000 2.212 42 E HA 0.885 5.383 4.350 -0.058 -0.183 0.270 42 E C -0.529 176.061 176.600 -0.015 0.000 0.956 42 E CA -1.063 55.312 56.400 -0.042 0.000 0.825 42 E CB 2.501 32.174 29.700 -0.045 0.000 1.167 42 E HN 0.160 8.500 8.360 -0.034 0.000 0.400 43 I N -4.892 115.679 120.570 0.002 0.000 2.892 43 I HA 0.918 5.243 4.170 0.027 -0.139 0.306 43 I C -2.010 174.144 176.117 0.061 0.000 1.078 43 I CA -2.148 59.170 61.300 0.030 0.000 1.032 43 I CB 4.130 42.152 38.000 0.037 0.000 1.229 43 I HN 0.844 9.051 8.210 -0.006 0.000 0.435 44 V N 1.958 121.922 119.914 0.084 0.000 2.409 44 V HA 0.496 4.880 4.120 0.222 -0.130 0.291 44 V C -1.139 175.025 176.094 0.117 0.000 1.020 44 V CA -1.424 60.968 62.300 0.154 0.000 0.848 44 V CB 1.467 33.367 31.823 0.130 0.000 0.990 44 V HN -0.043 8.186 8.190 0.064 0.000 0.430 45 R N 5.115 125.696 120.500 0.135 0.000 2.725 45 R HA 0.993 5.468 4.340 -0.165 -0.234 0.277 45 R C -1.367 174.910 176.300 -0.038 0.000 0.987 45 R CA -2.772 53.319 56.100 -0.016 0.000 0.901 45 R CB 4.391 34.764 30.300 0.122 0.000 1.207 45 R HN 0.249 8.637 8.270 0.196 0.000 0.463 46 G N 0.331 108.843 108.800 -0.480 0.000 2.617 46 G HA2 0.515 4.503 3.960 -0.060 0.000 0.305 46 G HA3 0.515 4.630 3.960 0.251 -0.004 0.305 46 G C -3.359 171.089 174.900 -0.752 0.000 1.436 46 G CA 0.986 45.962 45.100 -0.207 0.000 1.036 46 G HN -0.252 7.306 8.290 -1.221 0.000 0.589 47 Y N 0.599 120.622 120.300 -0.461 0.000 2.581 47 Y HA 0.298 4.217 4.550 -1.052 0.000 0.337 47 Y C -0.131 175.368 175.900 -0.668 0.000 1.108 47 Y CA -1.378 56.155 58.100 -0.944 0.000 1.033 47 Y CB 4.218 41.632 38.460 -1.744 0.000 1.318 47 Y HN -0.299 7.859 8.280 -0.203 0.000 0.459 48 K N 3.055 123.241 120.400 -0.357 0.000 2.209 48 K HA -0.286 4.083 4.320 0.082 0.000 0.204 48 K C 0.115 176.708 176.600 -0.012 0.000 1.048 48 K CA 2.948 59.195 56.287 -0.067 0.000 0.940 48 K CB -0.021 32.471 32.500 -0.013 0.000 0.729 48 K HN 0.724 8.689 8.250 -0.474 0.000 0.451 49 W N -7.104 114.209 121.300 0.022 0.000 2.425 49 W HA -0.115 4.524 4.660 -0.035 0.000 0.277 49 W C -0.434 176.028 176.519 -0.096 0.000 1.231 49 W CA -1.010 56.311 57.345 -0.041 0.000 1.248 49 W CB -0.406 29.004 29.460 -0.084 0.000 1.117 49 W HN -0.519 7.396 8.180 -0.413 0.017 0.568 50 A N 1.780 124.603 122.820 0.005 0.000 2.915 50 A HA 0.071 4.334 4.320 -0.095 0.000 0.292 50 A C -0.790 176.677 177.584 -0.194 0.000 1.632 50 A CA -1.018 50.963 52.037 -0.093 0.000 1.337 50 A CB -0.879 18.054 19.000 -0.113 0.000 1.111 50 A HN -0.552 7.226 8.150 -0.408 0.127 0.569 51 E N 1.702 121.758 120.200 -0.241 0.000 2.515 51 E HA -0.210 4.127 4.350 -0.023 0.000 0.201 51 E C -1.383 175.214 176.600 -0.005 0.000 1.071 51 E CA 1.657 58.012 56.400 -0.076 0.000 0.880 51 E CB 0.181 29.933 29.700 0.086 0.000 0.828 51 E HN -0.551 7.608 8.360 -0.281 0.033 0.540 52 Y N -8.119 112.133 120.300 -0.079 0.000 2.513 52 Y HA 0.316 4.655 4.550 -0.351 0.000 0.340 52 Y C 0.321 176.137 175.900 -0.140 0.000 1.055 52 Y CA -3.014 54.982 58.100 -0.173 0.000 1.020 52 Y CB 1.208 39.644 38.460 -0.041 0.000 1.301 52 Y HN -0.641 7.189 8.280 -0.607 0.086 0.453 53 H N 3.675 122.856 119.070 0.186 0.000 2.421 53 H HA -0.368 4.277 4.556 0.148 0.000 0.298 53 H C 1.703 177.238 175.328 0.345 0.000 1.087 53 H CA 4.135 60.293 56.048 0.183 0.000 1.330 53 H CB -0.120 29.715 29.762 0.121 0.000 1.388 53 H HN 0.562 8.508 8.280 -0.555 0.000 0.526 54 A N -0.489 122.604 122.820 0.455 0.000 2.019 54 A HA -0.290 4.530 4.320 0.833 0.000 0.219 54 A C 1.537 179.400 177.584 0.465 0.000 1.164 54 A CA 2.677 55.051 52.037 0.562 0.000 0.644 54 A CB -0.669 18.585 19.000 0.424 0.000 0.805 54 A HN 0.159 8.504 8.150 0.359 0.020 0.449 55 D N -1.049 119.547 120.400 0.327 0.000 2.097 55 D HA -0.231 4.548 4.640 0.232 0.000 0.197 55 D C 1.733 178.190 176.300 0.262 0.000 0.984 55 D CA 3.566 57.675 54.000 0.182 0.000 0.826 55 D CB 0.199 40.899 40.800 -0.166 0.000 0.973 55 D HN -0.369 8.026 8.370 0.277 0.142 0.460 56 I N -2.068 118.678 120.570 0.293 0.000 2.252 56 I HA -0.395 4.043 4.170 0.448 0.000 0.245 56 I C 1.419 177.710 176.117 0.290 0.000 1.102 56 I CA 3.557 65.060 61.300 0.338 0.000 1.385 56 I CB -0.704 37.456 38.000 0.267 0.000 1.064 56 I HN -0.971 7.376 8.210 0.228 0.000 0.414 57 Y N 1.677 122.103 120.300 0.210 0.000 2.128 57 Y HA -0.524 4.075 4.550 0.081 0.000 0.284 57 Y C 1.409 177.380 175.900 0.120 0.000 1.154 57 Y CA 3.263 61.445 58.100 0.137 0.000 1.149 57 Y CB -0.215 38.321 38.460 0.127 0.000 0.976 57 Y HN 0.052 8.619 8.280 0.477 0.000 0.505 58 D N -1.431 118.922 120.400 -0.078 0.000 2.097 58 D HA -0.394 4.020 4.640 -0.377 0.000 0.195 58 D C 2.083 178.318 176.300 -0.108 0.000 0.989 58 D CA 3.847 57.751 54.000 -0.159 0.000 0.827 58 D CB 0.077 40.897 40.800 0.033 0.000 0.966 58 D HN -0.029 8.459 8.370 0.197 0.000 0.456 59 K N -0.493 119.912 120.400 0.008 0.000 2.032 59 K HA -0.303 3.996 4.320 -0.034 0.000 0.209 59 K C 2.446 179.050 176.600 0.006 0.000 1.048 59 K CA 3.242 59.535 56.287 0.011 0.000 0.927 59 K CB 0.045 32.588 32.500 0.072 0.000 0.712 59 K HN -0.303 7.998 8.250 0.085 0.000 0.441 60 V N -0.920 119.022 119.914 0.048 0.000 2.379 60 V HA -0.477 3.689 4.120 0.077 0.000 0.245 60 V C 1.837 177.913 176.094 -0.031 0.000 1.044 60 V CA 3.922 66.256 62.300 0.057 0.000 1.036 60 V CB -0.087 31.817 31.823 0.134 0.000 0.664 60 V HN 0.280 8.418 8.190 0.092 0.108 0.453 61 S N 0.462 116.071 115.700 -0.152 0.000 2.419 61 S HA -0.336 4.068 4.470 -0.109 0.000 0.233 61 S C 2.305 176.832 174.600 -0.121 0.000 1.016 61 S CA 4.300 62.385 58.200 -0.192 0.000 0.974 61 S CB -0.714 62.212 63.200 -0.456 0.000 0.786 61 S HN 0.241 8.409 8.310 -0.237 0.000 0.492 62 G N 1.483 110.218 108.800 -0.108 0.000 2.433 62 G HA2 -0.382 3.539 3.960 -0.065 0.000 0.216 62 G HA3 -0.382 3.540 3.960 -0.064 0.000 0.216 62 G C 0.472 175.347 174.900 -0.041 0.000 1.186 62 G CA 1.953 47.012 45.100 -0.067 0.000 0.779 62 G HN 0.008 8.122 8.290 -0.125 0.102 0.543 63 D N 2.462 122.845 120.400 -0.029 0.000 2.097 63 D HA -0.201 4.429 4.640 -0.017 0.000 0.195 63 D C 2.136 178.433 176.300 -0.006 0.000 0.989 63 D CA 3.509 57.502 54.000 -0.012 0.000 0.827 63 D CB 0.220 41.025 40.800 0.008 0.000 0.966 63 D HN -0.410 7.943 8.370 -0.028 0.000 0.456 64 M N -1.515 118.082 119.600 -0.005 0.000 2.108 64 M HA -0.338 4.146 4.480 0.007 0.000 0.261 64 M C 2.834 179.133 176.300 -0.002 0.000 1.066 64 M CA 2.371 57.671 55.300 -0.000 0.000 1.107 64 M CB -1.189 31.409 32.600 -0.002 0.000 1.356 64 M HN 0.257 8.542 8.290 -0.008 0.000 0.406 65 Q N -1.047 118.745 119.800 -0.012 0.000 2.167 65 Q HA -0.259 4.331 4.340 0.004 -0.247 0.202 65 Q C 2.587 178.584 176.000 -0.006 0.000 0.970 65 Q CA 2.642 58.441 55.803 -0.007 0.000 0.855 65 Q CB -0.053 28.675 28.738 -0.016 0.000 0.911 65 Q HN 0.087 8.233 8.270 -0.026 0.108 0.438 66 K N 0.332 120.726 120.400 -0.010 0.000 2.057 66 K HA -0.412 3.903 4.320 -0.009 0.000 0.207 66 K C 2.272 178.871 176.600 -0.003 0.000 1.049 66 K CA 3.185 59.467 56.287 -0.009 0.000 0.931 66 K CB -0.216 32.275 32.500 -0.014 0.000 0.714 66 K HN -0.085 8.074 8.250 -0.015 0.082 0.440 67 Q N -3.043 116.758 119.800 0.001 0.000 2.084 67 Q HA -0.310 4.033 4.340 0.004 0.000 0.202 67 Q C 2.035 178.040 176.000 0.008 0.000 0.978 67 Q CA 2.885 58.692 55.803 0.005 0.000 0.844 67 Q CB 0.758 29.501 28.738 0.009 0.000 0.898 67 Q HN 0.063 8.262 8.270 -0.000 0.071 0.426 68 G N -5.186 103.619 108.800 0.010 0.000 2.902 68 G HA2 -0.163 3.897 3.960 0.010 0.000 0.215 68 G HA3 -0.163 3.987 3.960 0.013 -0.183 0.215 68 G C -0.733 174.180 174.900 0.022 0.000 0.976 68 G CA -0.827 44.281 45.100 0.013 0.000 0.794 68 G HN 0.181 8.304 8.290 0.008 0.172 0.557 69 C N 0.203 119.518 119.300 0.025 0.000 2.713 69 C HA -0.185 4.307 4.460 0.053 0.000 0.330 69 C C -1.192 173.831 174.990 0.055 0.000 1.416 69 C CA 1.565 60.608 59.018 0.042 0.000 2.351 69 C CB 1.378 29.135 27.740 0.029 0.000 2.388 69 C HN -0.105 8.135 8.230 0.018 0.000 0.729 70 D N -2.201 118.260 120.400 0.101 0.000 2.738 70 D HA 0.306 5.000 4.640 0.090 0.000 0.237 70 D C -2.029 174.366 176.300 0.158 0.000 1.123 70 D CA -0.387 53.697 54.000 0.141 0.000 0.856 70 D CB 2.699 43.606 40.800 0.178 0.000 1.552 70 D HN -0.059 8.384 8.370 0.122 0.000 0.480 71 C N 0.684 120.055 119.300 0.117 0.000 3.241 71 C HA 0.883 5.412 4.460 -0.100 -0.129 0.312 71 C C -1.700 173.390 174.990 0.166 0.000 1.350 71 C CA -2.403 56.647 59.018 0.052 0.000 1.415 71 C CB 5.003 32.767 27.740 0.041 0.000 1.770 71 C HN 0.505 8.807 8.230 0.121 0.000 0.466 72 E N 0.302 120.570 120.200 0.113 0.000 2.311 72 E HA 0.421 4.816 4.350 0.074 0.000 0.281 72 E C -2.101 174.392 176.600 -0.179 0.000 0.905 72 E CA -1.014 55.393 56.400 0.013 0.000 0.778 72 E CB 3.269 32.959 29.700 -0.017 0.000 1.240 72 E HN 0.587 8.950 8.360 0.004 0.000 0.410 73 C N 5.521 124.431 119.300 -0.651 0.000 2.657 73 C HA 0.051 4.477 4.460 -0.313 -0.154 0.404 73 C C 0.645 175.370 174.990 -0.441 0.000 1.369 73 C CA -0.459 58.180 59.018 -0.631 0.000 1.665 73 C CB 0.418 27.448 27.740 -1.182 0.000 2.453 73 C HN 0.599 8.016 8.230 -1.355 0.000 0.599 74 L N 4.482 125.555 121.223 -0.250 0.000 2.217 74 L HA -0.222 4.020 4.340 -0.164 0.000 0.211 74 L C 0.055 176.833 176.870 -0.153 0.000 1.107 74 L CA 1.426 56.160 54.840 -0.177 0.000 0.783 74 L CB -0.085 41.894 42.059 -0.133 0.000 0.919 74 L HN 0.644 8.750 8.230 -0.207 0.000 0.442 75 G N -6.775 101.931 108.800 -0.157 0.000 2.325 75 G HA2 0.105 4.228 3.960 0.023 0.000 0.295 75 G HA3 0.105 4.086 3.960 -0.075 -0.066 0.295 75 G C -2.785 172.053 174.900 -0.103 0.000 1.274 75 G CA 0.009 45.066 45.100 -0.072 0.000 0.857 75 G HN -0.896 7.257 8.290 -0.197 0.019 0.499 76 G N -2.983 105.765 108.800 -0.086 0.000 2.706 76 G HA2 0.914 4.600 3.960 -0.456 0.000 0.307 76 G HA3 0.914 4.812 3.960 -0.230 -0.076 0.307 76 G C -2.472 172.496 174.900 0.113 0.000 1.307 76 G CA -0.584 44.400 45.100 -0.193 0.000 0.790 76 G HN 0.166 8.442 8.290 -0.024 0.000 0.503 77 G N -2.858 106.097 108.800 0.259 0.000 2.379 77 G HA2 0.445 4.418 3.960 0.187 0.000 0.301 77 G HA3 0.445 4.849 3.960 0.604 -0.082 0.301 77 G C -3.271 171.948 174.900 0.531 0.000 1.258 77 G CA 0.648 46.008 45.100 0.434 0.000 0.862 77 G HN -0.353 8.060 8.290 0.204 0.000 0.484 78 R N -0.756 119.938 120.500 0.323 0.000 2.803 78 R HA 0.696 5.260 4.340 0.224 -0.090 0.276 78 R C -2.213 174.159 176.300 0.120 0.000 0.978 78 R CA -1.878 54.358 56.100 0.226 0.000 0.939 78 R CB 4.322 34.712 30.300 0.150 0.000 1.179 78 R HN 0.648 9.039 8.270 0.203 0.000 0.472 79 I N 2.924 123.380 120.570 -0.191 0.000 2.545 79 I HA 0.759 4.953 4.170 -0.282 -0.193 0.292 79 I C -1.791 174.023 176.117 -0.504 0.000 1.040 79 I CA -1.190 59.843 61.300 -0.444 0.000 1.068 79 I CB 3.952 41.531 38.000 -0.702 0.000 1.251 79 I HN 0.802 8.827 8.210 -0.308 0.000 0.424 80 S N 5.974 121.487 115.700 -0.312 0.000 2.776 80 S HA 0.509 5.005 4.470 -0.187 -0.138 0.284 80 S C -1.421 173.118 174.600 -0.102 0.000 1.160 80 S CA -0.792 57.284 58.200 -0.206 0.000 1.051 80 S CB 2.213 65.281 63.200 -0.220 0.000 1.037 80 S HN 0.615 8.759 8.310 -0.277 0.000 0.485 81 H N 7.911 126.933 119.070 -0.081 0.000 2.646 81 H HA 0.145 4.678 4.556 -0.038 0.000 0.325 81 H C -0.795 174.508 175.328 -0.042 0.000 1.075 81 H CA -0.441 55.590 56.048 -0.028 0.000 1.421 81 H CB 0.868 30.655 29.762 0.042 0.000 1.461 81 H HN 0.304 8.634 8.280 0.084 0.000 0.525 82 Q N 7.443 127.070 119.800 -0.289 0.000 2.333 82 Q HA 0.311 4.446 4.340 -0.342 0.000 0.267 82 Q C 0.704 176.530 176.000 -0.290 0.000 1.012 82 Q CA -1.423 54.196 55.803 -0.306 0.000 0.824 82 Q CB 2.458 31.075 28.738 -0.201 0.000 1.290 82 Q HN -0.252 8.007 8.270 -0.019 0.000 0.449 83 S N 5.124 120.661 115.700 -0.272 0.000 2.419 83 S HA -0.353 4.032 4.470 -0.142 0.000 0.235 83 S C 0.622 175.194 174.600 -0.047 0.000 1.019 83 S CA 2.998 61.111 58.200 -0.146 0.000 0.982 83 S CB -0.017 63.119 63.200 -0.108 0.000 0.789 83 S HN 0.626 8.774 8.310 -0.271 0.000 0.490 84 Q N -1.415 118.348 119.800 -0.061 0.000 2.297 84 Q HA 0.007 4.329 4.340 -0.029 0.000 0.204 84 Q C -0.117 175.867 176.000 -0.026 0.000 0.962 84 Q CA 0.413 56.191 55.803 -0.041 0.000 0.879 84 Q CB 0.151 28.855 28.738 -0.056 0.000 0.947 84 Q HN -0.251 7.935 8.270 -0.092 0.029 0.462 85 D N -1.523 118.868 120.400 -0.015 0.000 2.837 85 D HA 0.176 4.807 4.640 -0.014 0.000 0.220 85 D C -0.498 175.825 176.300 0.038 0.000 1.236 85 D CA -0.806 53.186 54.000 -0.013 0.000 0.838 85 D CB 2.997 43.766 40.800 -0.052 0.000 1.647 85 D HN -0.705 7.624 8.370 -0.015 0.032 0.486 86 K N 1.560 121.974 120.400 0.022 0.000 2.173 86 K HA -0.366 4.031 4.320 0.128 0.000 0.207 86 K C 0.911 177.552 176.600 0.068 0.000 1.046 86 K CA 1.164 57.485 56.287 0.058 0.000 0.929 86 K CB -0.139 32.370 32.500 0.015 0.000 0.720 86 K HN 0.279 8.515 8.250 -0.023 0.000 0.453 87 K N 0.088 120.485 120.400 -0.006 0.000 2.561 87 K HA -0.280 4.212 4.320 -0.001 -0.173 0.280 87 K C -0.258 176.388 176.600 0.078 0.000 0.975 87 K CA 0.974 57.265 56.287 0.007 0.000 1.024 87 K CB 0.326 32.806 32.500 -0.034 0.000 0.883 87 K HN -0.642 7.859 8.250 -0.067 -0.291 0.496 88 I N 1.880 122.492 120.570 0.069 0.000 2.664 88 I HA 0.088 4.319 4.170 0.102 0.000 0.308 88 I C -1.167 174.975 176.117 0.041 0.000 0.984 88 I CA -0.879 60.461 61.300 0.066 0.000 1.213 88 I CB 1.479 39.513 38.000 0.057 0.000 1.379 88 I HN -0.377 7.863 8.210 0.051 0.000 0.501 89 H N 2.652 121.627 119.070 -0.159 0.000 2.821 89 H HA 0.624 5.289 4.556 -0.135 -0.190 0.373 89 H C -1.354 173.813 175.328 -0.268 0.000 1.165 89 H CA -1.674 54.242 56.048 -0.219 0.000 1.154 89 H CB 4.099 33.662 29.762 -0.331 0.000 1.765 89 H HN 0.155 8.316 8.280 -0.023 0.105 0.549 90 V N 5.129 124.718 119.914 -0.542 0.000 2.483 90 V HA 0.633 4.740 4.120 -0.295 -0.164 0.297 90 V C -2.081 173.820 176.094 -0.321 0.000 1.027 90 V CA -1.094 60.976 62.300 -0.383 0.000 0.855 90 V CB 1.672 33.268 31.823 -0.379 0.000 0.995 90 V HN 0.242 7.910 8.190 -0.869 0.000 0.424 91 Y N 2.475 122.524 120.300 -0.418 0.000 2.905 91 Y HA 0.854 5.317 4.550 -0.388 -0.145 0.322 91 Y C -1.469 174.295 175.900 -0.227 0.000 1.455 91 Y CA -2.799 55.118 58.100 -0.305 0.000 1.083 91 Y CB 1.384 39.835 38.460 -0.016 0.000 1.473 91 Y HN 0.808 9.174 8.280 0.144 0.000 0.449 92 G N 0.120 108.798 108.800 -0.203 0.000 2.645 92 G HA2 -0.393 3.585 3.960 -0.190 0.000 0.239 92 G HA3 -0.393 3.441 3.960 -0.332 -0.074 0.239 92 G C -2.392 172.612 174.900 0.174 0.000 1.331 92 G CA 0.495 45.484 45.100 -0.186 0.000 0.890 92 G HN 0.190 8.423 8.290 -0.096 0.000 0.572 93 Y N -4.821 115.508 120.300 0.048 0.000 2.581 93 Y HA 0.468 5.290 4.550 0.176 -0.166 0.337 93 Y C -1.674 174.167 175.900 -0.097 0.000 1.108 93 Y CA -3.263 54.878 58.100 0.068 0.000 1.033 93 Y CB 2.421 40.919 38.460 0.064 0.000 1.318 93 Y HN -0.442 7.670 8.280 -0.280 0.000 0.459 94 S N 0.636 116.239 115.700 -0.161 0.000 2.516 94 S HA -0.038 3.518 4.470 -1.523 0.000 0.282 94 S C 1.165 175.672 174.600 -0.154 0.000 1.286 94 S CA -0.886 56.918 58.200 -0.660 0.000 1.066 94 S CB 1.196 64.042 63.200 -0.590 0.000 0.884 94 S HN 0.028 8.262 8.310 0.023 0.090 0.491 95 M N 9.509 129.033 119.600 -0.126 0.000 2.446 95 M HA -0.220 4.348 4.480 0.147 0.000 0.263 95 M C -0.096 176.184 176.300 -0.033 0.000 1.066 95 M CA 2.618 57.926 55.300 0.014 0.000 1.087 95 M CB 0.168 32.771 32.600 0.006 0.000 1.406 95 M HN 0.584 8.817 8.290 -0.096 0.000 0.459 96 A N -2.901 119.793 122.820 -0.209 0.000 2.085 96 A HA 0.035 4.229 4.320 -0.209 0.000 0.208 96 A C 0.261 177.636 177.584 -0.347 0.000 1.191 96 A CA 1.384 53.176 52.037 -0.408 0.000 0.799 96 A CB 1.229 19.738 19.000 -0.819 0.000 0.877 96 A HN -0.209 7.735 8.150 -0.263 0.049 0.473 97 Y N -3.784 116.504 120.300 -0.020 0.000 2.563 97 Y HA 0.098 4.611 4.550 -0.061 0.000 0.250 97 Y C 0.149 176.019 175.900 -0.050 0.000 1.126 97 Y CA -1.586 56.474 58.100 -0.067 0.000 1.231 97 Y CB 1.450 39.829 38.460 -0.135 0.000 1.288 97 Y HN -0.498 7.621 8.280 -0.268 0.000 0.537 98 G N 0.050 108.918 108.800 0.113 0.000 2.782 98 G HA2 -0.316 3.766 3.960 0.152 0.000 0.228 98 G HA3 -0.316 3.675 3.960 0.050 0.000 0.228 98 G C -2.708 172.266 174.900 0.124 0.000 1.372 98 G CA -0.672 44.493 45.100 0.108 0.000 0.862 98 G HN -0.090 8.168 8.290 0.093 0.088 0.547 99 P HA 0.196 4.965 4.420 0.331 -0.150 0.276 99 P C -0.645 176.632 177.300 -0.040 0.000 1.235 99 P CA -0.809 62.395 63.100 0.174 0.000 0.772 99 P CB 0.401 32.224 31.700 0.205 0.000 0.871 100 A N 5.619 128.302 122.820 -0.228 0.000 2.327 100 A HA -0.003 4.181 4.320 -0.228 0.000 0.255 100 A C -0.049 177.177 177.584 -0.596 0.000 1.099 100 A CA -0.765 51.032 52.037 -0.399 0.000 0.801 100 A CB 0.870 19.668 19.000 -0.336 0.000 1.062 100 A HN -0.301 7.775 8.150 -0.123 0.000 0.496 101 Q N 0.349 119.914 119.800 -0.393 0.000 2.815 101 Q HA -0.068 4.054 4.340 -0.363 0.000 0.235 101 Q C 0.504 176.188 176.000 -0.528 0.000 1.354 101 Q CA -0.240 55.329 55.803 -0.390 0.000 0.953 101 Q CB -1.678 26.913 28.738 -0.245 0.000 1.613 101 Q HN 0.616 8.718 8.270 -0.280 0.000 0.572 102 H N 2.910 121.735 119.070 -0.408 0.000 2.518 102 H HA -0.299 4.108 4.556 -0.248 0.000 0.292 102 H C 1.356 176.092 175.328 -0.986 0.000 1.068 102 H CA 3.338 59.082 56.048 -0.508 0.000 1.275 102 H CB -0.271 29.345 29.762 -0.243 0.000 1.375 102 H HN -0.199 7.516 8.280 -0.877 0.039 0.563 103 A N 0.563 122.544 122.820 -1.398 0.000 1.948 103 A HA -0.281 3.248 4.320 -1.318 0.000 0.220 103 A C 1.929 179.225 177.584 -0.480 0.000 1.177 103 A CA 2.820 54.222 52.037 -1.058 0.000 0.636 103 A CB -0.655 17.925 19.000 -0.700 0.000 0.815 103 A HN 0.170 7.392 8.150 -1.479 0.041 0.449 104 I N -2.239 118.116 120.570 -0.358 0.000 2.179 104 I HA -0.450 3.621 4.170 -0.164 0.000 0.242 104 I C 1.934 177.952 176.117 -0.165 0.000 1.088 104 I CA 2.353 63.533 61.300 -0.199 0.000 1.357 104 I CB -1.299 36.614 38.000 -0.145 0.000 1.051 104 I HN 0.227 8.058 8.210 -0.410 0.133 0.409 105 S N 1.062 116.659 115.700 -0.172 0.000 2.359 105 S HA -0.455 3.971 4.470 -0.073 0.000 0.224 105 S C 1.972 176.475 174.600 -0.162 0.000 1.035 105 S CA 3.862 61.975 58.200 -0.144 0.000 1.018 105 S CB -0.264 62.803 63.200 -0.220 0.000 0.876 105 S HN -0.275 7.852 8.310 -0.198 0.065 0.448 106 T N 1.650 116.081 114.554 -0.206 0.000 2.746 106 T HA -0.345 3.937 4.350 -0.113 0.000 0.267 106 T C 1.835 176.471 174.700 -0.107 0.000 1.039 106 T CA 4.191 66.208 62.100 -0.138 0.000 1.142 106 T CB -0.815 67.995 68.868 -0.098 0.000 0.866 106 T HN 0.043 8.102 8.240 -0.301 0.000 0.444 107 E N 1.684 121.813 120.200 -0.117 0.000 2.051 107 E HA -0.397 3.910 4.350 -0.072 0.000 0.192 107 E C 2.433 178.987 176.600 -0.076 0.000 0.991 107 E CA 3.166 59.515 56.400 -0.085 0.000 0.799 107 E CB -0.238 29.413 29.700 -0.082 0.000 0.748 107 E HN -0.327 7.937 8.360 -0.160 0.000 0.449 108 K N -1.100 119.256 120.400 -0.073 0.000 2.002 108 K HA -0.250 4.045 4.320 -0.040 0.000 0.209 108 K C 2.566 179.135 176.600 -0.051 0.000 1.048 108 K CA 2.834 59.090 56.287 -0.050 0.000 0.930 108 K CB -0.100 32.378 32.500 -0.037 0.000 0.714 108 K HN 0.092 8.289 8.250 -0.088 0.000 0.438 109 I N -0.134 120.399 120.570 -0.061 0.000 2.179 109 I HA -0.537 3.616 4.170 -0.029 0.000 0.242 109 I C 1.746 177.810 176.117 -0.089 0.000 1.088 109 I CA 4.098 65.365 61.300 -0.054 0.000 1.357 109 I CB -0.165 37.800 38.000 -0.058 0.000 1.051 109 I HN 0.356 8.522 8.210 -0.074 0.000 0.409 110 K N -1.208 119.118 120.400 -0.124 0.000 2.063 110 K HA -0.341 3.812 4.320 -0.280 0.000 0.208 110 K C 1.928 178.359 176.600 -0.283 0.000 1.048 110 K CA 3.109 59.265 56.287 -0.219 0.000 0.928 110 K CB -0.154 32.248 32.500 -0.163 0.000 0.713 110 K HN -0.204 7.985 8.250 -0.102 0.000 0.442 111 A N -1.835 120.896 122.820 -0.148 0.000 1.898 111 A HA -0.093 4.164 4.320 -0.107 0.000 0.216 111 A C 1.589 179.151 177.584 -0.036 0.000 1.181 111 A CA 2.403 54.385 52.037 -0.092 0.000 0.620 111 A CB -0.033 18.940 19.000 -0.044 0.000 0.819 111 A HN -0.422 7.663 8.150 -0.109 0.000 0.442 112 K N -3.643 116.748 120.400 -0.014 0.000 2.418 112 K HA -0.116 4.244 4.320 0.067 0.000 0.195 112 K C 0.031 176.717 176.600 0.143 0.000 1.035 112 K CA -0.570 55.749 56.287 0.053 0.000 1.003 112 K CB 0.432 32.952 32.500 0.033 0.000 0.793 112 K HN -0.479 7.679 8.250 -0.038 0.069 0.494 113 Y N -2.187 118.118 120.300 0.008 0.000 3.078 113 Y HA -0.236 4.326 4.550 0.019 0.000 0.202 113 Y C -1.311 174.587 175.900 -0.002 0.000 1.322 113 Y CA 0.009 58.112 58.100 0.004 0.000 1.118 113 Y CB -2.486 35.968 38.460 -0.010 0.000 1.343 113 Y HN -0.443 7.789 8.280 -0.028 0.031 0.499 114 P HA -0.056 4.409 4.420 0.075 0.000 0.229 114 P C -0.645 176.707 177.300 0.087 0.000 1.160 114 P CA 1.323 64.477 63.100 0.089 0.000 0.777 114 P CB 0.795 32.528 31.700 0.055 0.000 0.814 115 D N -4.480 116.001 120.400 0.135 0.000 2.845 115 D HA -0.068 4.615 4.640 0.072 0.000 0.155 115 D C -0.407 176.030 176.300 0.229 0.000 1.490 115 D CA 0.199 54.277 54.000 0.129 0.000 1.548 115 D CB 0.852 41.714 40.800 0.104 0.000 1.523 115 D HN -0.399 8.039 8.370 0.179 0.040 0.233 116 Y N -1.850 118.545 120.300 0.158 0.000 3.203 116 Y HA 0.194 4.967 4.550 0.371 0.000 0.149 116 Y C -1.953 174.018 175.900 0.118 0.000 0.937 116 Y CA 0.384 58.610 58.100 0.210 0.000 1.881 116 Y CB 2.274 40.799 38.460 0.108 0.000 1.355 116 Y HN -0.512 7.933 8.280 0.274 0.000 0.264 117 E N -1.701 118.648 120.200 0.249 0.000 2.412 117 E HA 0.229 4.581 4.350 0.002 0.000 0.279 117 E C -2.927 173.688 176.600 0.025 0.000 0.984 117 E CA -0.844 55.592 56.400 0.061 0.000 0.788 117 E CB 2.794 32.499 29.700 0.008 0.000 1.277 117 E HN -0.023 8.472 8.360 0.225 0.000 0.455 118 V N -2.968 116.945 119.914 -0.002 0.000 3.159 118 V HA 1.075 5.384 4.120 0.015 -0.179 0.308 118 V C -1.810 174.296 176.094 0.020 0.000 1.190 118 V CA -3.158 59.142 62.300 0.000 0.000 1.037 118 V CB 4.206 36.010 31.823 -0.031 0.000 1.060 118 V HN 0.192 8.372 8.190 -0.017 0.000 0.437 119 T N -3.271 111.304 114.554 0.035 0.000 2.838 119 T HA 0.414 4.844 4.350 0.133 0.000 0.292 119 T C -2.258 172.383 174.700 -0.097 0.000 1.113 119 T CA -1.489 60.660 62.100 0.081 0.000 1.008 119 T CB 2.605 71.580 68.868 0.178 0.000 1.259 119 T HN 0.007 8.253 8.240 0.010 0.000 0.520 120 W N -3.229 117.849 121.300 -0.370 0.000 3.047 120 W HA 0.963 5.087 4.660 -1.169 -0.166 0.341 120 W C -2.462 173.905 176.519 -0.254 0.000 1.225 120 W CA -2.133 54.872 57.345 -0.568 0.000 1.150 120 W CB 3.081 32.397 29.460 -0.240 0.000 1.470 120 W HN 0.027 8.255 8.180 0.079 0.000 0.578 121 A N -1.424 121.310 122.820 -0.142 0.000 2.520 121 A HA 0.135 4.095 4.320 -0.600 0.000 0.298 121 A C -1.719 175.868 177.584 0.005 0.000 1.051 121 A CA -0.568 51.352 52.037 -0.195 0.000 0.690 121 A CB 2.316 21.383 19.000 0.112 0.000 1.281 121 A HN -0.031 8.143 8.150 0.041 0.000 0.402 122 N N 2.248 120.855 118.700 -0.156 0.000 2.623 122 N HA -0.051 4.945 4.740 0.427 0.000 0.263 122 N C -1.482 174.074 175.510 0.077 0.000 1.218 122 N CA -0.563 52.559 53.050 0.120 0.000 0.949 122 N CB -1.161 37.353 38.487 0.045 0.000 1.270 122 N HN 0.346 8.488 8.380 -0.398 0.000 0.507 123 D N -2.087 118.352 120.400 0.065 0.000 2.838 123 D HA 0.246 4.864 4.640 -0.037 0.000 0.334 123 D C -1.316 174.954 176.300 -0.051 0.000 1.315 123 D CA -0.707 53.285 54.000 -0.013 0.000 0.917 123 D CB 1.697 42.473 40.800 -0.040 0.000 1.435 123 D HN -0.478 7.870 8.370 0.116 0.092 0.517 124 G N -1.042 107.626 108.800 -0.219 0.000 2.615 124 G HA2 -0.300 3.442 3.960 -0.365 0.000 0.218 124 G HA3 -0.300 3.438 3.960 -0.371 0.000 0.218 124 G C -1.621 172.864 174.900 -0.691 0.000 1.339 124 G CA -0.088 44.766 45.100 -0.412 0.000 0.884 124 G HN 0.010 8.147 8.290 -0.256 0.000 0.559 125 Y N 0.000 119.997 120.300 -0.505 0.000 2.660 125 Y HA 0.000 4.292 4.550 -0.430 0.000 0.201 125 Y CA 0.000 57.828 58.100 -0.454 0.000 1.940 125 Y CB 0.000 38.286 38.460 -0.290 0.000 1.050 125 Y HN 0.000 7.770 8.280 -0.850 0.000 0.758