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 2jyb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELVSVAALA ENRVIGRDGE LPWPSIPADK KQYRSRVADD PVVLGRTTFE DATA SEQUENCE SMRDDLPGSA QIVMSRSERS FSVDTAHRAA SVEEAVDIAA SLDAETAYVI DATA SEQUENCE GGAAIYALFQ PHLDRMVLSR VPGEYEGDTY YPEWDAAEWE LDAETDHEGF DATA SEQUENCE TLQEWVRSAS SR 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 4.446 4.480 -0.057 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 E N 0.070 120.268 120.200 -0.004 0.000 2.376 2 E HA 0.038 4.411 4.350 0.039 0.000 0.254 2 E C -1.133 175.473 176.600 0.009 0.000 1.213 2 E CA -0.856 55.555 56.400 0.020 0.000 0.945 2 E CB 1.579 31.297 29.700 0.031 0.000 1.057 2 E HN -0.375 7.977 8.360 -0.013 0.000 0.479 3 L N 0.788 122.041 121.223 0.050 0.000 2.406 3 L HA 0.725 5.266 4.340 -0.027 -0.217 0.272 3 L C -2.044 174.870 176.870 0.074 0.000 0.980 3 L CA -0.909 53.959 54.840 0.048 0.000 0.831 3 L CB 3.377 45.523 42.059 0.144 0.000 1.253 3 L HN 0.255 8.524 8.230 0.065 0.000 0.406 4 V N 3.547 123.490 119.914 0.048 0.000 2.686 4 V HA 0.515 4.897 4.120 0.112 -0.194 0.306 4 V C -2.219 173.891 176.094 0.026 0.000 1.065 4 V CA -2.591 59.759 62.300 0.083 0.000 0.894 4 V CB 3.501 35.399 31.823 0.126 0.000 1.004 4 V HN 0.475 8.669 8.190 0.007 0.000 0.424 5 S N 7.690 123.381 115.700 -0.015 0.000 2.475 5 S HA 0.250 4.731 4.470 -0.168 -0.112 0.281 5 S C -1.566 173.033 174.600 -0.002 0.000 1.198 5 S CA -0.373 57.766 58.200 -0.102 0.000 1.063 5 S CB 0.645 63.703 63.200 -0.237 0.000 0.972 5 S HN -0.038 8.286 8.310 0.022 0.000 0.486 6 V N 4.071 123.976 119.914 -0.016 0.000 2.305 6 V HA 0.561 4.821 4.120 -0.113 -0.208 0.275 6 V C -2.536 173.497 176.094 -0.102 0.000 1.020 6 V CA -2.135 60.058 62.300 -0.179 0.000 0.811 6 V CB 1.635 33.175 31.823 -0.470 0.000 1.031 6 V HN 0.707 8.756 8.190 -0.040 0.116 0.439 7 A N 7.593 130.454 122.820 0.069 0.000 2.344 7 A HA 0.627 5.047 4.320 0.167 0.000 0.307 7 A C -1.879 175.851 177.584 0.242 0.000 1.151 7 A CA -1.903 50.203 52.037 0.114 0.000 0.842 7 A CB 3.840 22.750 19.000 -0.151 0.000 1.350 7 A HN -0.488 7.707 8.150 0.075 0.000 0.459 8 A N -0.349 122.574 122.820 0.172 0.000 2.411 8 A HA 0.643 5.264 4.320 0.162 -0.204 0.285 8 A C -1.456 176.203 177.584 0.126 0.000 1.129 8 A CA -1.146 51.001 52.037 0.183 0.000 0.736 8 A CB 1.369 20.517 19.000 0.246 0.000 1.186 8 A HN 0.196 8.377 8.150 0.051 0.000 0.445 9 L N 2.853 124.090 121.223 0.024 0.000 2.418 9 L HA 0.143 4.640 4.340 -0.030 -0.175 0.265 9 L C 0.445 177.227 176.870 -0.146 0.000 1.143 9 L CA -0.794 54.028 54.840 -0.031 0.000 0.809 9 L CB 1.516 43.571 42.059 -0.006 0.000 1.124 9 L HN -0.552 7.702 8.230 0.041 0.000 0.456 10 A N -0.324 122.413 122.820 -0.139 0.000 3.113 10 A HA 0.338 4.385 4.320 -0.456 0.000 0.307 10 A C 0.179 177.732 177.584 -0.052 0.000 1.025 10 A CA -1.309 50.581 52.037 -0.245 0.000 1.012 10 A CB -0.212 18.628 19.000 -0.267 0.000 1.085 10 A HN 0.456 8.583 8.150 -0.039 0.000 0.519 11 E N -0.093 120.094 120.200 -0.022 0.000 4.665 11 E HA -0.543 3.830 4.350 0.039 0.000 0.181 11 E C -0.063 176.572 176.600 0.059 0.000 1.307 11 E CA 2.833 59.253 56.400 0.033 0.000 2.299 11 E CB -0.644 29.082 29.700 0.043 0.000 1.862 11 E HN 0.558 8.884 8.360 -0.057 0.000 0.373 12 N N 1.449 120.191 118.700 0.069 0.000 3.052 12 N HA 0.065 4.867 4.740 0.103 0.000 0.302 12 N C -1.017 174.593 175.510 0.167 0.000 1.332 12 N CA -1.116 52.003 53.050 0.114 0.000 1.129 12 N CB -1.101 37.459 38.487 0.122 0.000 1.436 12 N HN -0.206 8.093 8.380 0.053 0.113 0.536 13 R N -4.789 115.790 120.500 0.132 0.000 3.826 13 R HA -0.438 3.958 4.340 0.093 0.000 0.295 13 R C -1.772 174.539 176.300 0.019 0.000 1.200 13 R CA 0.643 56.824 56.100 0.135 0.000 0.818 13 R CB -3.391 27.023 30.300 0.190 0.000 1.216 13 R HN -0.014 8.221 8.270 0.106 0.099 0.513 14 V N -0.304 119.579 119.914 -0.051 0.000 2.383 14 V HA 0.214 4.376 4.120 -0.212 -0.169 0.275 14 V C -1.331 174.584 176.094 -0.298 0.000 1.036 14 V CA -1.977 60.228 62.300 -0.158 0.000 0.889 14 V CB 1.623 33.419 31.823 -0.046 0.000 0.985 14 V HN -0.480 7.642 8.190 0.027 0.084 0.459 15 I N 5.867 126.151 120.570 -0.478 0.000 2.517 15 I HA 0.400 4.308 4.170 -0.438 0.000 0.289 15 I C -1.052 174.854 176.117 -0.352 0.000 1.149 15 I CA -3.618 57.339 61.300 -0.572 0.000 1.189 15 I CB -1.855 35.443 38.000 -1.170 0.000 1.641 15 I HN 0.228 8.138 8.210 -0.500 0.000 0.560 16 G N 4.099 112.763 108.800 -0.227 0.000 3.450 16 G HA2 -0.382 3.421 3.960 -0.260 0.000 0.668 16 G HA3 -0.382 3.478 3.960 -0.166 0.000 0.668 16 G C -1.054 173.732 174.900 -0.190 0.000 0.941 16 G CA -0.291 44.685 45.100 -0.207 0.000 0.766 16 G HN -0.457 7.724 8.290 -0.181 0.000 0.451 17 R N 4.715 125.098 120.500 -0.196 0.000 2.609 17 R HA 0.047 4.283 4.340 -0.172 0.000 0.271 17 R C 0.575 176.799 176.300 -0.126 0.000 1.403 17 R CA -0.845 55.159 56.100 -0.159 0.000 1.138 17 R CB -0.485 29.735 30.300 -0.134 0.000 1.142 17 R HN -0.279 7.841 8.270 -0.250 0.000 0.559 18 D N 3.659 123.993 120.400 -0.111 0.000 4.434 18 D HA -0.440 4.163 4.640 -0.062 0.000 0.262 18 D C -0.793 175.473 176.300 -0.057 0.000 1.133 18 D CA 3.549 57.507 54.000 -0.069 0.000 2.097 18 D CB -0.291 40.481 40.800 -0.047 0.000 1.177 18 D HN 0.269 8.559 8.370 -0.134 0.000 0.475 19 G N -2.549 106.209 108.800 -0.070 0.000 4.574 19 G HA2 0.159 4.071 3.960 -0.079 0.000 0.236 19 G HA3 0.159 4.186 3.960 -0.037 -0.090 0.236 19 G C -3.152 171.684 174.900 -0.106 0.000 1.733 19 G CA 0.113 45.170 45.100 -0.072 0.000 0.605 19 G HN -0.216 7.939 8.290 -0.085 0.084 0.352 20 E N -0.394 119.707 120.200 -0.164 0.000 2.366 20 E HA 0.382 4.612 4.350 -0.201 0.000 0.278 20 E C -2.433 173.942 176.600 -0.374 0.000 0.923 20 E CA -0.972 55.297 56.400 -0.218 0.000 0.761 20 E CB 3.333 32.932 29.700 -0.168 0.000 1.231 20 E HN -0.892 7.364 8.360 -0.173 0.000 0.443 21 L N 1.307 122.250 121.223 -0.466 0.000 2.445 21 L HA 0.463 4.105 4.340 -1.164 0.000 0.252 21 L C -0.962 175.517 176.870 -0.652 0.000 1.105 21 L CA -1.916 52.427 54.840 -0.829 0.000 0.943 21 L CB 0.420 41.965 42.059 -0.858 0.000 1.277 21 L HN 0.473 8.493 8.230 -0.349 0.000 0.465 22 P HA 0.293 4.617 4.420 -0.161 0.000 0.236 22 P C -1.309 176.016 177.300 0.042 0.000 1.709 22 P CA -0.285 62.719 63.100 -0.160 0.000 0.942 22 P CB -0.385 31.261 31.700 -0.089 0.000 1.615 23 W N 0.206 121.487 121.300 -0.031 0.000 2.351 23 W HA 0.340 5.033 4.660 0.055 0.000 0.320 23 W C -2.135 174.392 176.519 0.013 0.000 0.947 23 W CA -5.100 52.264 57.345 0.033 0.000 1.565 23 W CB -0.765 28.764 29.460 0.114 0.000 1.409 23 W HN -0.727 7.176 8.180 -0.306 0.094 0.399 24 P HA 0.255 4.734 4.420 0.098 0.000 0.302 24 P C 0.184 177.554 177.300 0.115 0.000 1.307 24 P CA -0.528 62.641 63.100 0.116 0.000 0.754 24 P CB 1.229 32.962 31.700 0.054 0.000 1.298 25 S N -3.792 111.947 115.700 0.065 0.000 2.378 25 S HA -0.272 4.218 4.470 0.035 0.000 0.240 25 S C -0.721 173.915 174.600 0.059 0.000 1.229 25 S CA 2.157 60.390 58.200 0.055 0.000 1.607 25 S CB -1.061 62.167 63.200 0.047 0.000 2.074 25 S HN 0.333 8.670 8.310 0.045 0.000 0.620 26 I N 3.797 124.411 120.570 0.073 0.000 2.395 26 I HA 0.402 4.586 4.170 0.024 0.000 0.282 26 I C -1.539 174.561 176.117 -0.029 0.000 1.107 26 I CA -3.968 57.347 61.300 0.025 0.000 1.210 26 I CB 0.600 38.601 38.000 0.002 0.000 1.456 26 I HN -0.417 7.738 8.210 0.111 0.122 0.504 27 P HA 0.164 4.525 4.420 -0.099 0.000 0.249 27 P C -0.866 176.340 177.300 -0.157 0.000 1.229 27 P CA 0.062 63.109 63.100 -0.088 0.000 0.788 27 P CB 0.405 32.074 31.700 -0.053 0.000 1.072 28 A N -1.421 121.285 122.820 -0.190 0.000 1.874 28 A HA -0.194 3.979 4.320 -0.245 0.000 0.214 28 A C 2.090 179.077 177.584 -0.996 0.000 1.189 28 A CA 2.024 53.855 52.037 -0.343 0.000 0.615 28 A CB 0.177 19.147 19.000 -0.051 0.000 0.830 28 A HN -0.318 7.659 8.150 -0.134 0.092 0.443 29 D N -0.844 118.947 120.400 -1.016 0.000 2.177 29 D HA -0.371 3.477 4.640 -1.320 0.000 0.189 29 D C 1.064 177.080 176.300 -0.473 0.000 1.002 29 D CA 3.042 56.540 54.000 -0.838 0.000 0.845 29 D CB -0.530 40.035 40.800 -0.392 0.000 0.960 29 D HN 0.174 8.192 8.370 -0.586 0.000 0.447 30 K N -3.149 117.056 120.400 -0.324 0.000 2.632 30 K HA -0.089 4.137 4.320 -0.157 0.000 0.196 30 K C 0.514 177.015 176.600 -0.165 0.000 1.023 30 K CA 0.001 56.161 56.287 -0.211 0.000 1.098 30 K CB -1.128 31.254 32.500 -0.198 0.000 0.862 30 K HN -0.209 7.861 8.250 -0.300 0.000 0.504 31 K N -3.075 117.192 120.400 -0.222 0.000 2.242 31 K HA 0.052 4.315 4.320 -0.094 0.000 0.200 31 K C 1.454 177.991 176.600 -0.106 0.000 1.050 31 K CA 0.743 56.944 56.287 -0.144 0.000 0.981 31 K CB -0.141 32.285 32.500 -0.124 0.000 0.795 31 K HN -0.471 7.329 8.250 -0.366 0.230 0.477 32 Q N -0.011 119.699 119.800 -0.150 0.000 2.134 32 Q HA -0.076 4.272 4.340 0.012 0.000 0.195 32 Q C 1.647 177.643 176.000 -0.006 0.000 0.958 32 Q CA 1.970 57.761 55.803 -0.022 0.000 0.840 32 Q CB 0.306 29.106 28.738 0.104 0.000 0.918 32 Q HN -0.516 7.559 8.270 -0.326 0.000 0.467 33 Y N 0.192 120.395 120.300 -0.162 0.000 2.228 33 Y HA -0.388 4.072 4.550 -0.149 0.000 0.285 33 Y C 1.463 177.249 175.900 -0.190 0.000 1.178 33 Y CA 4.231 62.232 58.100 -0.164 0.000 1.202 33 Y CB 0.354 38.718 38.460 -0.160 0.000 0.974 33 Y HN -0.060 8.238 8.280 0.030 0.000 0.527 34 R N -4.424 116.086 120.500 0.016 0.000 2.633 34 R HA 0.171 4.637 4.340 -0.084 -0.177 0.348 34 R C -0.599 175.665 176.300 -0.061 0.000 1.100 34 R CA -0.597 55.475 56.100 -0.047 0.000 1.068 34 R CB -0.637 29.643 30.300 -0.032 0.000 1.351 34 R HN 0.047 8.263 8.270 -0.001 0.054 0.575 35 S N -0.225 115.437 115.700 -0.063 0.000 2.554 35 S HA 0.082 4.532 4.470 -0.034 0.000 0.227 35 S C 1.199 175.764 174.600 -0.057 0.000 1.050 35 S CA 0.883 59.057 58.200 -0.042 0.000 0.927 35 S CB 0.640 63.833 63.200 -0.010 0.000 0.859 35 S HN -0.311 7.779 8.310 -0.071 0.177 0.494 36 R N 1.295 121.727 120.500 -0.114 0.000 2.075 36 R HA -0.179 4.123 4.340 -0.063 0.000 0.230 36 R C 1.014 177.037 176.300 -0.462 0.000 1.140 36 R CA 2.021 57.992 56.100 -0.214 0.000 0.928 36 R CB 0.615 30.757 30.300 -0.264 0.000 0.834 36 R HN -0.279 7.923 8.270 -0.112 0.000 0.429 37 V N -1.262 118.276 119.914 -0.628 0.000 2.229 37 V HA -0.108 3.517 4.120 -0.824 0.000 0.245 37 V C -1.109 174.882 176.094 -0.172 0.000 1.243 37 V CA 0.411 62.359 62.300 -0.587 0.000 1.176 37 V CB -2.199 29.313 31.823 -0.518 0.000 1.323 37 V HN -0.542 7.349 8.190 -0.498 0.000 0.499 38 A N 7.566 130.355 122.820 -0.053 0.000 2.265 38 A HA 0.175 4.481 4.320 -0.023 0.000 0.226 38 A C -0.723 176.879 177.584 0.030 0.000 1.937 38 A CA 1.383 53.418 52.037 -0.004 0.000 0.771 38 A CB 1.346 20.350 19.000 0.006 0.000 1.421 38 A HN -0.232 7.862 8.150 -0.019 0.045 0.570 39 D N -0.510 119.925 120.400 0.058 0.000 2.861 39 D HA 0.216 4.883 4.640 0.045 0.000 0.357 39 D C -1.703 174.640 176.300 0.071 0.000 1.250 39 D CA -0.472 53.560 54.000 0.053 0.000 0.802 39 D CB -0.230 40.590 40.800 0.032 0.000 1.141 39 D HN 0.083 8.497 8.370 0.073 0.000 0.489 40 D N -0.950 119.521 120.400 0.119 0.000 2.615 40 D HA 0.309 4.966 4.640 0.029 0.000 0.267 40 D C -2.566 173.771 176.300 0.062 0.000 1.236 40 D CA -2.457 51.590 54.000 0.078 0.000 0.839 40 D CB 3.391 44.234 40.800 0.071 0.000 1.380 40 D HN -0.618 7.854 8.370 0.170 0.000 0.433 41 P HA -0.053 4.568 4.420 -0.032 -0.220 0.267 41 P C -1.677 175.562 177.300 -0.103 0.000 1.205 41 P CA 0.094 63.133 63.100 -0.102 0.000 0.765 41 P CB 0.592 32.191 31.700 -0.168 0.000 0.828 42 V N 4.164 124.096 119.914 0.029 0.000 2.350 42 V HA 0.274 4.555 4.120 0.268 0.000 0.285 42 V C -1.761 174.341 176.094 0.015 0.000 1.014 42 V CA -2.179 60.194 62.300 0.122 0.000 0.831 42 V CB 2.258 34.175 31.823 0.158 0.000 1.000 42 V HN 0.575 8.777 8.190 0.020 0.000 0.433 43 V N 9.191 129.078 119.914 -0.045 0.000 2.427 43 V HA -0.046 4.145 4.120 -0.090 -0.126 0.268 43 V C -1.180 174.876 176.094 -0.063 0.000 1.046 43 V CA 0.802 63.032 62.300 -0.116 0.000 0.970 43 V CB -0.543 31.097 31.823 -0.304 0.000 1.001 43 V HN 0.093 8.271 8.190 -0.021 0.000 0.476 44 L N 3.460 124.676 121.223 -0.013 0.000 2.502 44 L HA 0.688 5.040 4.340 0.019 0.000 0.253 44 L C -1.837 175.065 176.870 0.054 0.000 1.070 44 L CA -1.902 52.954 54.840 0.027 0.000 0.871 44 L CB 2.490 44.575 42.059 0.042 0.000 1.487 44 L HN 0.707 8.938 8.230 0.002 0.000 0.408 45 G N -3.046 105.795 108.800 0.068 0.000 2.462 45 G HA2 0.556 4.564 3.960 0.080 0.000 0.319 45 G HA3 0.556 4.561 3.960 0.075 0.000 0.319 45 G C -0.644 174.314 174.900 0.097 0.000 1.171 45 G CA -1.354 43.793 45.100 0.079 0.000 0.920 45 G HN -0.294 8.033 8.290 0.062 0.000 0.499 46 R N -0.444 120.113 120.500 0.096 0.000 2.293 46 R HA -0.237 4.181 4.340 0.131 0.000 0.219 46 R C 1.450 177.833 176.300 0.138 0.000 1.091 46 R CA 2.207 58.381 56.100 0.123 0.000 1.004 46 R CB -0.551 29.821 30.300 0.119 0.000 0.865 46 R HN 0.042 8.364 8.270 0.086 0.000 0.469 47 T N -0.255 114.354 114.554 0.092 0.000 2.668 47 T HA -0.150 4.244 4.350 0.074 0.000 0.258 47 T C 1.643 176.379 174.700 0.059 0.000 1.051 47 T CA 4.045 66.184 62.100 0.065 0.000 1.155 47 T CB -0.679 68.204 68.868 0.024 0.000 0.864 47 T HN -0.088 8.146 8.240 0.077 0.053 0.413 48 T N 4.793 119.369 114.554 0.036 0.000 2.897 48 T HA -0.287 4.176 4.350 -0.039 -0.137 0.271 48 T C 1.068 175.769 174.700 0.000 0.000 1.084 48 T CA 2.853 64.951 62.100 -0.003 0.000 1.123 48 T CB -0.267 68.587 68.868 -0.023 0.000 0.865 48 T HN -0.081 8.181 8.240 0.036 0.000 0.496 49 F N 1.351 121.253 119.950 -0.081 0.000 2.091 49 F HA -0.321 4.117 4.527 -0.148 0.000 0.299 49 F C 0.569 176.308 175.800 -0.101 0.000 1.103 49 F CA 3.548 61.469 58.000 -0.131 0.000 1.228 49 F CB 0.131 39.005 39.000 -0.210 0.000 0.984 49 F HN -0.596 7.782 8.300 0.186 0.034 0.477 50 E N -4.120 116.151 120.200 0.118 0.000 2.409 50 E HA -0.152 4.216 4.350 0.030 0.000 0.198 50 E C -0.082 176.486 176.600 -0.055 0.000 1.024 50 E CA 1.496 57.924 56.400 0.047 0.000 0.861 50 E CB -0.067 29.705 29.700 0.121 0.000 0.788 50 E HN -0.425 7.925 8.360 0.161 0.106 0.521 51 S N -1.427 114.220 115.700 -0.089 0.000 2.356 51 S HA -0.109 4.296 4.470 -0.109 0.000 0.219 51 S C 1.371 175.853 174.600 -0.197 0.000 1.036 51 S CA 1.685 59.809 58.200 -0.127 0.000 0.965 51 S CB 0.336 63.466 63.200 -0.116 0.000 0.864 51 S HN -0.871 7.240 8.310 -0.071 0.156 0.471 52 M N 1.547 120.989 119.600 -0.263 0.000 3.705 52 M HA 0.013 4.335 4.480 -0.263 0.000 0.191 52 M C -0.318 175.615 176.300 -0.612 0.000 1.570 52 M CA -0.471 54.613 55.300 -0.359 0.000 1.714 52 M CB -3.204 29.212 32.600 -0.307 0.000 1.148 52 M HN 0.109 8.156 8.290 -0.217 0.113 0.547 53 R N -0.803 119.434 120.500 -0.438 0.000 2.316 53 R HA 0.074 4.106 4.340 -0.512 0.000 0.201 53 R C 0.850 177.025 176.300 -0.208 0.000 0.888 53 R CA 1.196 57.068 56.100 -0.379 0.000 1.041 53 R CB 0.815 30.958 30.300 -0.262 0.000 1.115 53 R HN 0.240 8.224 8.270 -0.306 0.102 0.559 54 D N -0.406 119.896 120.400 -0.163 0.000 2.146 54 D HA -0.062 4.525 4.640 -0.089 0.000 0.209 54 D C -0.345 175.896 176.300 -0.099 0.000 0.973 54 D CA 2.018 55.953 54.000 -0.108 0.000 0.860 54 D CB 0.705 41.450 40.800 -0.091 0.000 1.015 54 D HN -0.161 8.102 8.370 -0.179 0.000 0.465 55 D N -0.859 119.476 120.400 -0.108 0.000 2.362 55 D HA 0.114 4.709 4.640 -0.075 0.000 0.247 55 D C -1.219 175.015 176.300 -0.110 0.000 1.050 55 D CA -0.797 53.149 54.000 -0.091 0.000 0.839 55 D CB 1.316 42.072 40.800 -0.074 0.000 1.283 55 D HN -0.260 8.034 8.370 -0.127 0.000 0.477 56 L N 3.507 124.678 121.223 -0.087 0.000 2.305 56 L HA 0.309 4.579 4.340 -0.117 0.000 0.281 56 L C -0.312 176.529 176.870 -0.049 0.000 1.085 56 L CA -2.838 51.954 54.840 -0.080 0.000 0.813 56 L CB -1.110 40.919 42.059 -0.051 0.000 1.157 56 L HN 0.094 8.285 8.230 -0.065 0.000 0.436 57 P HA -0.173 4.228 4.420 -0.033 0.000 0.216 57 P C -0.103 177.196 177.300 -0.001 0.000 1.150 57 P CA 1.292 64.379 63.100 -0.023 0.000 0.843 57 P CB 0.490 32.182 31.700 -0.013 0.000 0.787 58 G N -4.509 104.307 108.800 0.026 0.000 2.815 58 G HA2 0.178 4.268 3.960 0.032 0.000 0.305 58 G HA3 0.178 4.307 3.960 0.092 -0.114 0.305 58 G C -1.766 173.161 174.900 0.044 0.000 1.277 58 G CA -1.263 43.867 45.100 0.050 0.000 0.795 58 G HN -0.551 7.695 8.290 0.016 0.054 0.528 59 S N -0.200 115.530 115.700 0.049 0.000 2.650 59 S HA -0.074 4.414 4.470 0.029 0.000 0.219 59 S C -1.313 173.305 174.600 0.029 0.000 0.960 59 S CA 0.914 59.133 58.200 0.033 0.000 0.925 59 S CB 0.061 63.278 63.200 0.028 0.000 0.775 59 S HN 0.245 8.596 8.310 0.064 -0.003 0.525 60 A N -2.296 120.540 122.820 0.026 0.000 2.466 60 A HA 0.343 4.815 4.320 0.062 -0.114 0.284 60 A C -2.550 175.056 177.584 0.037 0.000 1.049 60 A CA -0.456 51.598 52.037 0.029 0.000 0.760 60 A CB 1.908 20.892 19.000 -0.026 0.000 1.274 60 A HN -0.815 7.289 8.150 0.036 0.067 0.412 61 Q N 6.846 126.692 119.800 0.077 0.000 2.452 61 Q HA 0.069 4.447 4.340 0.063 0.000 0.230 61 Q C -1.207 174.853 176.000 0.100 0.000 1.180 61 Q CA -1.403 54.453 55.803 0.088 0.000 0.914 61 Q CB -0.505 28.296 28.738 0.105 0.000 1.408 61 Q HN 0.339 8.667 8.270 0.096 0.000 0.520 62 I N 8.292 128.891 120.570 0.049 0.000 2.337 62 I HA 0.368 4.791 4.170 0.065 -0.214 0.291 62 I C -1.632 174.512 176.117 0.044 0.000 1.046 62 I CA -0.106 61.213 61.300 0.031 0.000 1.324 62 I CB 0.850 38.825 38.000 -0.042 0.000 1.409 62 I HN 0.354 8.582 8.210 0.031 0.000 0.494 63 V N 8.612 128.560 119.914 0.056 0.000 2.380 63 V HA 0.586 4.932 4.120 0.052 -0.194 0.286 63 V C -1.316 174.822 176.094 0.072 0.000 1.015 63 V CA -2.313 60.009 62.300 0.036 0.000 0.834 63 V CB 3.107 34.850 31.823 -0.133 0.000 1.009 63 V HN 0.816 9.054 8.190 0.080 0.000 0.428 64 M N 11.726 131.372 119.600 0.077 0.000 2.268 64 M HA 0.154 4.880 4.480 0.095 -0.189 0.349 64 M C -1.339 175.010 176.300 0.082 0.000 1.485 64 M CA -1.010 54.344 55.300 0.091 0.000 1.094 64 M CB -0.935 31.729 32.600 0.107 0.000 1.843 64 M HN 0.942 9.272 8.290 0.068 0.000 0.460 65 S N 5.257 120.998 115.700 0.068 0.000 2.776 65 S HA 0.361 4.862 4.470 0.052 0.000 0.284 65 S C -0.894 173.717 174.600 0.019 0.000 1.160 65 S CA -1.165 57.062 58.200 0.045 0.000 1.051 65 S CB 1.258 64.481 63.200 0.038 0.000 1.037 65 S HN 0.310 8.660 8.310 0.066 0.000 0.485 66 R N 2.777 123.288 120.500 0.019 0.000 2.386 66 R HA -0.064 4.278 4.340 0.004 0.000 0.216 66 R C -0.912 175.381 176.300 -0.011 0.000 1.119 66 R CA 0.889 56.993 56.100 0.006 0.000 1.158 66 R CB -0.998 29.311 30.300 0.014 0.000 1.057 66 R HN 0.386 8.675 8.270 0.031 0.000 0.489 67 S N -0.393 115.290 115.700 -0.028 0.000 2.359 67 S HA 0.076 4.520 4.470 -0.044 0.000 0.148 67 S C -1.065 173.479 174.600 -0.093 0.000 1.610 67 S CA -0.600 57.568 58.200 -0.052 0.000 1.274 67 S CB 0.554 63.725 63.200 -0.049 0.000 1.380 67 S HN -0.888 7.263 8.310 -0.025 0.144 0.380 68 E N 2.197 122.350 120.200 -0.078 0.000 1.517 68 E HA -0.448 3.851 4.350 -0.085 0.000 0.274 68 E C -0.879 175.623 176.600 -0.164 0.000 0.503 68 E CA 1.011 57.353 56.400 -0.097 0.000 0.958 68 E CB -1.614 28.053 29.700 -0.055 0.000 0.809 68 E HN 0.076 8.407 8.360 -0.049 0.000 0.336 69 R N 2.094 122.418 120.500 -0.293 0.000 2.532 69 R HA 0.225 4.390 4.340 -0.292 0.000 0.295 69 R C -0.510 175.526 176.300 -0.440 0.000 0.968 69 R CA -1.478 54.363 56.100 -0.432 0.000 0.916 69 R CB 1.382 31.284 30.300 -0.662 0.000 1.124 69 R HN -0.395 7.694 8.270 -0.301 0.000 0.463 70 S N 1.893 117.419 115.700 -0.289 0.000 2.414 70 S HA -0.054 4.352 4.470 -0.106 0.000 0.290 70 S C -0.423 174.085 174.600 -0.154 0.000 1.160 70 S CA -0.099 57.999 58.200 -0.169 0.000 1.069 70 S CB 0.216 63.357 63.200 -0.098 0.000 1.012 70 S HN 0.278 8.442 8.310 -0.245 0.000 0.510 71 F N 6.264 126.168 119.950 -0.076 0.000 2.424 71 F HA 0.037 4.546 4.527 -0.029 0.000 0.356 71 F C 0.089 175.895 175.800 0.011 0.000 1.110 71 F CA -0.721 57.253 58.000 -0.042 0.000 1.161 71 F CB 0.867 39.803 39.000 -0.107 0.000 1.115 71 F HN -0.043 8.332 8.300 0.124 0.000 0.507 72 S N 5.099 120.921 115.700 0.203 0.000 2.494 72 S HA 0.108 4.633 4.470 0.091 0.000 0.312 72 S C -0.736 173.947 174.600 0.139 0.000 1.121 72 S CA 0.317 58.594 58.200 0.127 0.000 1.068 72 S CB -0.932 62.318 63.200 0.082 0.000 1.141 72 S HN 0.304 8.738 8.310 0.207 0.000 0.527 73 V N 6.145 126.131 119.914 0.120 0.000 3.149 73 V HA 0.102 4.266 4.120 0.073 0.000 0.310 73 V C 0.337 176.467 176.094 0.060 0.000 1.353 73 V CA -1.380 60.976 62.300 0.092 0.000 1.040 73 V CB 0.936 32.829 31.823 0.116 0.000 1.136 73 V HN -0.246 8.007 8.190 0.105 0.000 0.477 74 D N 1.031 121.460 120.400 0.049 0.000 2.121 74 D HA -0.008 4.651 4.640 0.032 0.000 0.209 74 D C 0.098 176.429 176.300 0.050 0.000 0.981 74 D CA 2.463 56.487 54.000 0.040 0.000 0.875 74 D CB 0.415 41.233 40.800 0.030 0.000 1.016 74 D HN 0.107 8.501 8.370 0.041 0.000 0.452 75 T N 0.764 115.363 114.554 0.075 0.000 3.532 75 T HA 0.101 4.510 4.350 0.098 0.000 0.241 75 T C -1.960 172.868 174.700 0.212 0.000 1.238 75 T CA -0.742 61.433 62.100 0.125 0.000 1.405 75 T CB -0.494 68.448 68.868 0.124 0.000 0.971 75 T HN -0.204 8.076 8.240 0.067 0.000 0.640 76 A N 3.286 126.210 122.820 0.174 0.000 2.310 76 A HA 0.219 4.813 4.320 0.231 -0.135 0.299 76 A C -1.296 176.438 177.584 0.251 0.000 1.147 76 A CA -1.095 51.074 52.037 0.219 0.000 0.818 76 A CB 1.154 20.262 19.000 0.179 0.000 1.096 76 A HN -0.062 8.155 8.150 0.111 0.000 0.495 77 H N 2.214 121.326 119.070 0.070 0.000 2.877 77 H HA 0.314 4.915 4.556 0.075 0.000 0.347 77 H C -0.845 174.527 175.328 0.073 0.000 1.042 77 H CA -0.915 55.172 56.048 0.065 0.000 1.276 77 H CB 3.936 33.722 29.762 0.039 0.000 1.681 77 H HN 0.583 8.927 8.280 0.279 0.104 0.521 78 R N 5.520 126.141 120.500 0.201 0.000 2.637 78 R HA 0.287 4.877 4.340 0.147 -0.162 0.269 78 R C -1.838 174.529 176.300 0.111 0.000 1.089 78 R CA -0.870 55.320 56.100 0.150 0.000 1.177 78 R CB 0.920 31.302 30.300 0.136 0.000 1.091 78 R HN 0.320 8.694 8.270 0.173 0.000 0.540 79 A N -0.233 122.642 122.820 0.092 0.000 2.414 79 A HA 0.443 4.950 4.320 0.077 -0.141 0.306 79 A C -1.682 175.944 177.584 0.070 0.000 1.054 79 A CA -0.957 51.131 52.037 0.085 0.000 0.724 79 A CB 3.424 22.488 19.000 0.106 0.000 1.267 79 A HN 0.206 8.308 8.150 0.095 0.106 0.418 80 A N 2.131 124.981 122.820 0.050 0.000 1.909 80 A HA 0.065 4.404 4.320 0.031 0.000 0.209 80 A C -0.141 177.455 177.584 0.020 0.000 1.247 80 A CA 1.657 53.712 52.037 0.029 0.000 0.660 80 A CB 0.385 19.392 19.000 0.011 0.000 0.910 80 A HN 0.557 8.872 8.150 0.046 -0.137 0.465 81 S N -2.922 112.776 115.700 -0.003 0.000 2.894 81 S HA 0.125 4.553 4.470 -0.071 0.000 0.298 81 S C 1.214 175.717 174.600 -0.161 0.000 1.054 81 S CA -0.918 57.240 58.200 -0.070 0.000 0.903 81 S CB 1.412 64.567 63.200 -0.076 0.000 1.356 81 S HN -0.561 7.753 8.310 0.007 0.000 0.626 82 V N 1.248 120.946 119.914 -0.360 0.000 2.261 82 V HA -0.404 3.043 4.120 -1.121 0.000 0.246 82 V C 1.370 177.307 176.094 -0.262 0.000 1.047 82 V CA 3.754 65.697 62.300 -0.596 0.000 1.015 82 V CB 0.183 31.633 31.823 -0.621 0.000 0.642 82 V HN 0.285 8.323 8.190 -0.254 0.000 0.446 83 E N -2.178 117.918 120.200 -0.172 0.000 2.085 83 E HA -0.411 3.866 4.350 -0.122 0.000 0.194 83 E C 2.127 178.704 176.600 -0.039 0.000 0.994 83 E CA 2.728 59.069 56.400 -0.099 0.000 0.801 83 E CB -1.369 28.289 29.700 -0.071 0.000 0.743 83 E HN -0.407 7.859 8.360 -0.157 0.000 0.453 84 E N -0.810 119.381 120.200 -0.015 0.000 2.118 84 E HA -0.292 4.066 4.350 0.014 0.000 0.195 84 E C 1.574 178.201 176.600 0.046 0.000 0.992 84 E CA 2.620 59.032 56.400 0.020 0.000 0.804 84 E CB -0.327 29.388 29.700 0.026 0.000 0.741 84 E HN 0.193 8.533 8.360 -0.033 0.000 0.458 85 A N -2.419 120.459 122.820 0.098 0.000 2.081 85 A HA -0.090 4.252 4.320 0.037 0.000 0.214 85 A C 1.746 179.367 177.584 0.061 0.000 1.158 85 A CA 2.261 54.362 52.037 0.105 0.000 0.724 85 A CB -0.270 18.855 19.000 0.207 0.000 0.826 85 A HN -0.670 7.508 8.150 0.106 0.036 0.463 86 V N 0.255 120.196 119.914 0.044 0.000 2.270 86 V HA -0.562 3.559 4.120 0.001 0.000 0.245 86 V C 1.508 177.590 176.094 -0.019 0.000 1.043 86 V CA 4.339 66.628 62.300 -0.018 0.000 1.014 86 V CB -0.725 31.020 31.823 -0.129 0.000 0.645 86 V HN -0.483 7.620 8.190 0.032 0.106 0.447 87 D N -0.624 119.765 120.400 -0.018 0.000 2.178 87 D HA -0.256 4.378 4.640 -0.010 0.000 0.201 87 D C 2.747 179.034 176.300 -0.021 0.000 0.980 87 D CA 3.947 57.939 54.000 -0.013 0.000 0.842 87 D CB 0.089 40.886 40.800 -0.006 0.000 0.948 87 D HN -0.459 7.898 8.370 -0.021 0.000 0.472 88 I N -4.835 115.713 120.570 -0.037 0.000 2.315 88 I HA -0.298 3.828 4.170 -0.074 0.000 0.248 88 I C 1.241 177.291 176.117 -0.111 0.000 1.117 88 I CA 3.222 64.466 61.300 -0.093 0.000 1.404 88 I CB -0.760 37.133 38.000 -0.179 0.000 1.071 88 I HN -0.580 7.614 8.210 -0.026 0.000 0.419 89 A N -0.107 122.658 122.820 -0.092 0.000 1.933 89 A HA -0.331 3.918 4.320 -0.119 0.000 0.218 89 A C 1.876 179.426 177.584 -0.057 0.000 1.175 89 A CA 2.744 54.727 52.037 -0.089 0.000 0.628 89 A CB -1.124 17.826 19.000 -0.084 0.000 0.814 89 A HN -0.592 7.427 8.150 -0.068 0.090 0.444 90 A N -2.075 120.726 122.820 -0.032 0.000 1.883 90 A HA -0.399 3.914 4.320 -0.013 0.000 0.217 90 A C 1.658 179.229 177.584 -0.021 0.000 1.186 90 A CA 2.759 54.785 52.037 -0.018 0.000 0.624 90 A CB -0.606 18.392 19.000 -0.004 0.000 0.822 90 A HN 0.043 8.175 8.150 -0.029 0.000 0.444 91 S N -3.007 112.678 115.700 -0.026 0.000 2.453 91 S HA -0.181 4.284 4.470 -0.008 0.000 0.231 91 S C 1.783 176.367 174.600 -0.027 0.000 1.005 91 S CA 1.891 60.080 58.200 -0.018 0.000 0.949 91 S CB 0.079 63.275 63.200 -0.007 0.000 0.774 91 S HN -0.488 7.803 8.310 -0.031 0.000 0.510 92 L N -1.077 120.115 121.223 -0.053 0.000 2.558 92 L HA 0.003 4.321 4.340 -0.036 0.000 0.225 92 L C 0.467 177.311 176.870 -0.043 0.000 1.128 92 L CA 0.329 55.135 54.840 -0.056 0.000 0.868 92 L CB 0.267 42.267 42.059 -0.098 0.000 1.006 92 L HN -0.405 7.785 8.230 -0.067 0.000 0.454 93 D N -3.635 116.743 120.400 -0.037 0.000 3.164 93 D HA -0.403 4.224 4.640 -0.022 0.000 0.194 93 D C -0.747 175.534 176.300 -0.031 0.000 1.437 93 D CA 2.110 56.094 54.000 -0.026 0.000 2.125 93 D CB -0.713 40.079 40.800 -0.014 0.000 1.321 93 D HN -0.526 7.822 8.370 -0.038 0.000 0.465 94 A N -0.878 121.917 122.820 -0.041 0.000 2.550 94 A HA -0.362 3.937 4.320 -0.036 0.000 0.242 94 A C -0.087 177.465 177.584 -0.053 0.000 1.541 94 A CA 1.189 53.194 52.037 -0.053 0.000 1.562 94 A CB 0.222 19.165 19.000 -0.095 0.000 1.065 94 A HN -0.310 7.710 8.150 -0.041 0.106 0.475 95 E N 2.388 122.565 120.200 -0.038 0.000 2.021 95 E HA -0.353 3.991 4.350 -0.011 0.000 0.200 95 E C -0.000 176.570 176.600 -0.049 0.000 1.015 95 E CA 2.962 59.349 56.400 -0.022 0.000 0.824 95 E CB 0.786 30.494 29.700 0.014 0.000 0.762 95 E HN -0.030 8.544 8.360 -0.031 -0.233 0.454 96 T N -3.798 110.687 114.554 -0.114 0.000 3.237 96 T HA 0.212 4.619 4.350 -0.134 -0.137 0.319 96 T C -1.870 172.515 174.700 -0.525 0.000 1.037 96 T CA -0.858 61.135 62.100 -0.179 0.000 1.048 96 T CB 1.417 70.262 68.868 -0.039 0.000 1.081 96 T HN -0.677 7.487 8.240 -0.127 0.000 0.455 97 A N 7.268 129.815 122.820 -0.454 0.000 2.351 97 A HA 0.292 4.213 4.320 -0.966 -0.180 0.257 97 A C -1.734 175.559 177.584 -0.485 0.000 1.087 97 A CA -1.105 50.563 52.037 -0.615 0.000 0.798 97 A CB 1.795 20.595 19.000 -0.332 0.000 1.033 97 A HN 0.332 8.327 8.150 -0.257 0.000 0.488 98 Y N -3.992 116.225 120.300 -0.138 0.000 2.354 98 Y HA 0.642 5.284 4.550 -0.150 -0.181 0.330 98 Y C -0.779 174.996 175.900 -0.209 0.000 1.011 98 Y CA -3.275 54.730 58.100 -0.159 0.000 1.099 98 Y CB 2.000 40.377 38.460 -0.139 0.000 1.179 98 Y HN -0.293 7.649 8.280 -0.565 0.000 0.442 99 V N 4.534 124.380 119.914 -0.113 0.000 2.405 99 V HA 0.031 4.220 4.120 -0.210 -0.196 0.264 99 V C 0.656 176.706 176.094 -0.073 0.000 1.048 99 V CA 0.375 62.556 62.300 -0.199 0.000 0.966 99 V CB -0.732 30.860 31.823 -0.384 0.000 1.015 99 V HN 0.394 8.526 8.190 -0.096 0.000 0.477 100 I N 6.020 126.583 120.570 -0.011 0.000 2.133 100 I HA 0.020 4.366 4.170 -0.002 -0.177 0.238 100 I C 0.704 176.945 176.117 0.207 0.000 1.074 100 I CA 0.280 61.617 61.300 0.062 0.000 1.342 100 I CB 0.073 38.111 38.000 0.063 0.000 1.053 100 I HN 0.549 8.742 8.210 -0.029 0.000 0.404 101 G N -5.376 103.546 108.800 0.203 0.000 2.354 101 G HA2 -0.164 3.980 3.960 0.307 0.000 0.582 101 G HA3 -0.164 3.851 3.960 0.091 0.000 0.582 101 G C -1.591 173.359 174.900 0.083 0.000 1.316 101 G CA -0.861 44.345 45.100 0.177 0.000 0.995 101 G HN -0.809 7.552 8.290 0.118 0.000 0.573 102 G N -1.597 107.229 108.800 0.044 0.000 2.624 102 G HA2 0.380 4.499 3.960 -0.043 0.000 0.217 102 G HA3 0.380 4.468 3.960 -0.035 -0.149 0.217 102 G C -0.294 174.637 174.900 0.051 0.000 1.506 102 G CA -1.043 44.059 45.100 0.003 0.000 1.072 102 G HN -0.290 8.024 8.290 0.039 0.000 0.568 103 A N 0.465 123.282 122.820 -0.006 0.000 1.873 103 A HA -0.296 4.027 4.320 0.005 0.000 0.215 103 A C 1.732 179.383 177.584 0.111 0.000 1.186 103 A CA 3.426 55.475 52.037 0.020 0.000 0.616 103 A CB -0.428 18.545 19.000 -0.045 0.000 0.823 103 A HN 0.439 8.557 8.150 -0.054 0.000 0.442 104 A N -3.893 118.982 122.820 0.092 0.000 2.067 104 A HA -0.329 4.061 4.320 0.117 0.000 0.219 104 A C 1.589 179.256 177.584 0.138 0.000 1.158 104 A CA 2.258 54.360 52.037 0.108 0.000 0.661 104 A CB -0.622 18.424 19.000 0.076 0.000 0.801 104 A HN 0.387 8.573 8.150 0.060 0.000 0.452 105 I N -0.387 120.276 120.570 0.155 0.000 2.163 105 I HA -0.488 3.806 4.170 0.207 0.000 0.240 105 I C 1.324 177.589 176.117 0.246 0.000 1.081 105 I CA 3.035 64.453 61.300 0.196 0.000 1.353 105 I CB -0.251 37.841 38.000 0.155 0.000 1.054 105 I HN -0.800 7.438 8.210 0.140 0.056 0.407 106 Y N -0.166 120.201 120.300 0.113 0.000 2.102 106 Y HA -0.575 4.069 4.550 0.157 0.000 0.280 106 Y C 2.147 178.153 175.900 0.176 0.000 1.178 106 Y CA 4.246 62.424 58.100 0.129 0.000 1.146 106 Y CB -0.284 38.204 38.460 0.047 0.000 0.968 106 Y HN -0.439 8.055 8.280 0.356 0.000 0.504 107 A N -1.879 121.117 122.820 0.293 0.000 1.859 107 A HA -0.322 4.152 4.320 0.257 0.000 0.217 107 A C 1.474 179.155 177.584 0.160 0.000 1.198 107 A CA 2.783 54.953 52.037 0.222 0.000 0.629 107 A CB -0.375 18.729 19.000 0.173 0.000 0.830 107 A HN -0.036 8.284 8.150 0.282 0.000 0.446 108 L N -4.547 116.745 121.223 0.116 0.000 2.141 108 L HA -0.175 4.174 4.340 0.015 0.000 0.209 108 L C 1.644 178.482 176.870 -0.054 0.000 1.094 108 L CA 2.946 57.797 54.840 0.019 0.000 0.763 108 L CB -0.088 41.956 42.059 -0.024 0.000 0.908 108 L HN -0.551 7.762 8.230 0.139 0.000 0.437 109 F N -0.734 119.240 119.950 0.040 0.000 2.335 109 F HA -0.235 4.320 4.527 0.046 0.000 0.296 109 F C 2.054 177.890 175.800 0.059 0.000 1.091 109 F CA 3.448 61.464 58.000 0.025 0.000 1.399 109 F CB 0.376 39.354 39.000 -0.037 0.000 1.067 109 F HN -0.719 7.718 8.300 0.229 0.000 0.520 110 Q N -0.881 119.054 119.800 0.225 0.000 2.133 110 Q HA -0.351 4.155 4.340 0.276 0.000 0.208 110 Q C -0.182 175.950 176.000 0.220 0.000 0.991 110 Q CA 4.477 60.436 55.803 0.260 0.000 0.867 110 Q CB -2.751 26.190 28.738 0.337 0.000 0.911 110 Q HN -0.237 8.155 8.270 0.203 0.000 0.417 111 P HA -0.185 4.255 4.420 0.034 0.000 0.221 111 P C 0.453 177.805 177.300 0.087 0.000 1.141 111 P CA 2.035 65.180 63.100 0.074 0.000 0.794 111 P CB -0.564 31.162 31.700 0.045 0.000 0.764 112 H N -4.011 115.096 119.070 0.062 0.000 3.058 112 H HA 0.278 4.863 4.556 0.048 0.000 0.266 112 H C -1.488 173.943 175.328 0.172 0.000 1.135 112 H CA -1.203 54.900 56.048 0.092 0.000 1.174 112 H CB 2.039 31.838 29.762 0.063 0.000 1.581 112 H HN 0.142 8.366 8.280 0.232 0.196 0.553 113 L N 1.398 122.785 121.223 0.275 0.000 2.363 113 L HA -0.001 4.578 4.340 0.224 -0.105 0.286 113 L C -0.215 176.806 176.870 0.252 0.000 1.106 113 L CA -1.018 53.975 54.840 0.256 0.000 0.859 113 L CB -2.316 39.885 42.059 0.237 0.000 1.223 113 L HN -0.759 7.525 8.230 0.270 0.107 0.446 114 D N 2.227 122.703 120.400 0.128 0.000 2.347 114 D HA -0.084 4.542 4.640 -0.023 0.000 0.215 114 D C -0.078 176.375 176.300 0.254 0.000 0.976 114 D CA 1.917 55.964 54.000 0.079 0.000 0.884 114 D CB 0.797 41.576 40.800 -0.036 0.000 0.915 114 D HN -0.166 8.237 8.370 0.055 0.000 0.526 115 R N -3.881 116.821 120.500 0.336 0.000 2.919 115 R HA 0.617 5.449 4.340 0.569 -0.150 0.260 115 R C -1.509 174.969 176.300 0.296 0.000 1.067 115 R CA -1.689 54.652 56.100 0.401 0.000 1.003 115 R CB 4.612 35.057 30.300 0.241 0.000 1.192 115 R HN -0.702 7.686 8.270 0.265 0.041 0.488 116 M N 0.139 119.815 119.600 0.126 0.000 2.324 116 M HA 0.240 4.662 4.480 -0.096 0.000 0.288 116 M C -2.563 173.811 176.300 0.123 0.000 1.097 116 M CA -0.557 54.666 55.300 -0.129 0.000 0.928 116 M CB 4.696 36.749 32.600 -0.912 0.000 1.648 116 M HN 0.099 8.553 8.290 0.273 0.000 0.460 117 V N 3.557 123.531 119.914 0.100 0.000 2.384 117 V HA 0.645 5.094 4.120 0.225 -0.194 0.257 117 V C -1.808 174.362 176.094 0.127 0.000 0.969 117 V CA -2.261 60.124 62.300 0.142 0.000 0.910 117 V CB -0.266 31.608 31.823 0.085 0.000 1.150 117 V HN 1.034 9.139 8.190 0.037 0.108 0.481 118 L N 2.024 123.367 121.223 0.200 0.000 2.312 118 L HA 0.697 5.283 4.340 0.150 -0.156 0.281 118 L C -1.343 175.667 176.870 0.234 0.000 1.070 118 L CA -1.773 53.182 54.840 0.191 0.000 0.805 118 L CB 0.141 42.296 42.059 0.161 0.000 1.174 118 L HN -0.617 7.787 8.230 0.290 0.000 0.434 119 S N 4.283 120.127 115.700 0.241 0.000 2.464 119 S HA 0.218 5.055 4.470 0.354 -0.155 0.313 119 S C -0.769 173.950 174.600 0.198 0.000 1.078 119 S CA -0.504 57.871 58.200 0.292 0.000 1.096 119 S CB -0.257 63.121 63.200 0.295 0.000 1.032 119 S HN 0.715 9.166 8.310 0.235 0.000 0.498 120 R N 7.751 128.356 120.500 0.175 0.000 2.343 120 R HA -0.124 4.253 4.340 0.062 0.000 0.326 120 R C -1.628 174.693 176.300 0.036 0.000 1.055 120 R CA 0.255 56.411 56.100 0.093 0.000 0.961 120 R CB 0.134 30.502 30.300 0.113 0.000 0.978 120 R HN 0.573 8.965 8.270 0.204 0.000 0.443 121 V N 9.071 128.924 119.914 -0.101 0.000 2.353 121 V HA 0.302 4.354 4.120 -0.112 0.000 0.264 121 V C -1.712 174.265 176.094 -0.194 0.000 1.049 121 V CA -3.492 58.656 62.300 -0.253 0.000 0.896 121 V CB -0.359 31.052 31.823 -0.686 0.000 1.025 121 V HN 0.071 8.182 8.190 -0.132 0.000 0.475 122 P HA 0.241 4.673 4.420 0.019 0.000 0.286 122 P C -0.781 176.585 177.300 0.111 0.000 1.269 122 P CA -0.509 62.606 63.100 0.026 0.000 0.787 122 P CB 0.578 32.296 31.700 0.030 0.000 0.920 123 G N 4.224 113.102 108.800 0.130 0.000 2.470 123 G HA2 -0.027 3.963 3.960 0.050 0.000 0.145 123 G HA3 -0.027 4.017 3.960 0.139 0.000 0.145 123 G C -1.721 173.206 174.900 0.046 0.000 1.223 123 G CA 0.212 45.376 45.100 0.106 0.000 1.058 123 G HN 0.138 8.482 8.290 0.090 0.000 0.469 124 E N 2.722 122.865 120.200 -0.095 0.000 2.376 124 E HA 0.213 4.534 4.350 -0.048 0.000 0.236 124 E C -1.587 174.841 176.600 -0.287 0.000 0.962 124 E CA -0.678 55.638 56.400 -0.140 0.000 0.768 124 E CB -0.495 29.123 29.700 -0.137 0.000 1.236 124 E HN 0.202 8.436 8.360 -0.209 0.000 0.431 125 Y N 2.098 122.319 120.300 -0.131 0.000 2.499 125 Y HA 0.165 4.618 4.550 -0.161 0.000 0.347 125 Y C -0.687 175.151 175.900 -0.104 0.000 0.987 125 Y CA -0.964 57.018 58.100 -0.197 0.000 1.044 125 Y CB 2.907 41.104 38.460 -0.439 0.000 1.245 125 Y HN -0.038 8.282 8.280 0.067 0.000 0.461 126 E N 2.080 122.362 120.200 0.137 0.000 2.351 126 E HA -0.005 4.404 4.350 0.099 0.000 0.255 126 E C -1.138 175.575 176.600 0.188 0.000 1.188 126 E CA -0.087 56.401 56.400 0.146 0.000 0.940 126 E CB 0.908 30.693 29.700 0.143 0.000 1.094 126 E HN 0.146 8.608 8.360 0.171 0.000 0.474 127 G N -1.456 107.423 108.800 0.131 0.000 2.703 127 G HA2 0.132 4.157 3.960 0.108 0.000 0.294 127 G HA3 0.132 4.146 3.960 0.090 0.000 0.294 127 G C -1.822 173.074 174.900 -0.007 0.000 1.451 127 G CA -0.057 45.094 45.100 0.085 0.000 0.869 127 G HN -0.006 8.349 8.290 0.107 0.000 0.516 128 D N -1.381 118.932 120.400 -0.145 0.000 3.118 128 D HA 0.051 4.600 4.640 -0.151 0.000 0.222 128 D C -0.263 175.707 176.300 -0.549 0.000 1.470 128 D CA 0.383 54.248 54.000 -0.226 0.000 1.347 128 D CB 1.270 41.994 40.800 -0.126 0.000 1.221 128 D HN 0.036 8.314 8.370 -0.153 0.000 0.326 129 T N -1.353 112.913 114.554 -0.480 0.000 2.766 129 T HA 0.019 4.029 4.350 -0.567 0.000 0.295 129 T C -0.526 173.705 174.700 -0.782 0.000 1.024 129 T CA 0.519 62.286 62.100 -0.555 0.000 1.018 129 T CB 0.880 69.584 68.868 -0.274 0.000 1.002 129 T HN -0.417 7.635 8.240 -0.312 0.000 0.532 130 Y N -3.067 117.199 120.300 -0.057 0.000 2.605 130 Y HA 0.243 4.923 4.550 -0.102 -0.192 0.343 130 Y C -0.358 175.486 175.900 -0.092 0.000 1.036 130 Y CA -1.235 56.827 58.100 -0.062 0.000 1.065 130 Y CB 2.660 41.128 38.460 0.013 0.000 1.288 130 Y HN -0.307 7.830 8.280 -0.238 0.000 0.481 131 Y N 2.869 123.132 120.300 -0.061 0.000 2.712 131 Y HA -0.212 4.179 4.550 -0.266 0.000 0.333 131 Y C -0.992 174.936 175.900 0.046 0.000 1.225 131 Y CA 1.195 59.176 58.100 -0.198 0.000 1.499 131 Y CB -0.447 37.621 38.460 -0.654 0.000 1.288 131 Y HN -0.137 8.208 8.280 0.108 0.000 0.575 132 P HA 0.046 4.611 4.420 0.242 0.000 0.258 132 P C -0.655 176.844 177.300 0.330 0.000 1.251 132 P CA 0.052 63.322 63.100 0.285 0.000 0.694 132 P CB 0.701 32.548 31.700 0.246 0.000 1.439 133 E N 0.070 120.454 120.200 0.305 0.000 2.561 133 E HA 0.065 4.578 4.350 0.271 0.000 0.225 133 E C -1.415 175.379 176.600 0.323 0.000 1.035 133 E CA -0.930 55.632 56.400 0.269 0.000 0.904 133 E CB -2.450 27.348 29.700 0.164 0.000 1.291 133 E HN 0.200 8.718 8.360 0.263 0.000 0.444 134 W N 1.726 123.058 121.300 0.053 0.000 2.436 134 W HA 0.216 4.965 4.660 0.148 0.000 0.347 134 W C -1.163 175.380 176.519 0.040 0.000 1.136 134 W CA -0.904 56.468 57.345 0.046 0.000 1.286 134 W CB 1.038 30.439 29.460 -0.098 0.000 1.253 134 W HN -0.457 8.156 8.180 0.721 0.000 0.617 135 D N 2.477 122.822 120.400 -0.093 0.000 2.422 135 D HA 0.076 4.599 4.640 -0.196 0.000 0.227 135 D C -0.866 175.238 176.300 -0.326 0.000 1.190 135 D CA 0.041 53.946 54.000 -0.159 0.000 0.905 135 D CB -0.557 40.190 40.800 -0.088 0.000 1.034 135 D HN 0.169 8.727 8.370 0.313 0.000 0.507 136 A N 4.344 126.866 122.820 -0.496 0.000 2.016 136 A HA -0.150 3.831 4.320 -0.564 0.000 0.217 136 A C 0.942 178.437 177.584 -0.149 0.000 1.162 136 A CA 1.970 53.737 52.037 -0.451 0.000 0.662 136 A CB -0.046 18.638 19.000 -0.527 0.000 0.812 136 A HN 0.015 7.834 8.150 -0.550 0.000 0.450 137 A N -2.449 120.314 122.820 -0.095 0.000 2.014 137 A HA 0.046 4.381 4.320 0.025 0.000 0.210 137 A C 0.278 177.874 177.584 0.019 0.000 1.188 137 A CA 0.670 52.698 52.037 -0.015 0.000 0.731 137 A CB 0.344 19.327 19.000 -0.028 0.000 0.858 137 A HN -0.346 7.724 8.150 -0.134 0.000 0.464 138 E N -2.779 117.405 120.200 -0.027 0.000 2.394 138 E HA 0.052 4.388 4.350 -0.023 0.000 0.191 138 E C -1.025 175.512 176.600 -0.105 0.000 1.044 138 E CA -0.918 55.445 56.400 -0.060 0.000 0.939 138 E CB -0.175 29.458 29.700 -0.112 0.000 1.089 138 E HN -0.151 8.167 8.360 -0.071 0.000 0.456 139 W N -0.201 121.090 121.300 -0.016 0.000 2.308 139 W HA 0.026 4.718 4.660 0.053 0.000 0.311 139 W C -0.846 175.865 176.519 0.319 0.000 1.088 139 W CA -0.445 56.936 57.345 0.060 0.000 1.309 139 W CB 0.696 30.024 29.460 -0.221 0.000 1.229 139 W HN -0.695 7.516 8.180 0.184 0.079 0.427 140 E N 1.913 122.411 120.200 0.497 0.000 2.319 140 E HA 0.096 4.649 4.350 0.338 0.000 0.268 140 E C -0.879 176.015 176.600 0.490 0.000 1.050 140 E CA -0.884 55.755 56.400 0.399 0.000 0.878 140 E CB 1.942 31.764 29.700 0.205 0.000 1.066 140 E HN 0.195 8.687 8.360 0.297 0.046 0.406 141 L N 1.948 123.300 121.223 0.214 0.000 2.282 141 L HA 0.113 4.454 4.340 0.001 0.000 0.288 141 L C -0.364 176.518 176.870 0.020 0.000 1.033 141 L CA 0.012 54.848 54.840 -0.006 0.000 0.807 141 L CB 0.922 42.811 42.059 -0.283 0.000 1.209 141 L HN 0.145 8.466 8.230 0.153 0.000 0.423 142 D N 5.579 126.000 120.400 0.035 0.000 2.320 142 D HA 0.098 4.764 4.640 0.043 0.000 0.228 142 D C -0.153 176.140 176.300 -0.012 0.000 0.978 142 D CA 0.348 54.371 54.000 0.040 0.000 0.905 142 D CB 1.648 42.507 40.800 0.099 0.000 1.051 142 D HN 0.512 8.895 8.370 0.022 0.000 0.471 143 A N -0.808 121.988 122.820 -0.040 0.000 2.488 143 A HA 0.364 4.651 4.320 -0.056 0.000 0.298 143 A C -2.777 174.751 177.584 -0.093 0.000 1.044 143 A CA -0.212 51.794 52.037 -0.051 0.000 0.693 143 A CB 2.528 21.523 19.000 -0.008 0.000 1.272 143 A HN -0.441 7.691 8.150 -0.030 0.000 0.402 144 E N 3.340 123.477 120.200 -0.105 0.000 2.195 144 E HA 0.965 5.457 4.350 -0.103 -0.203 0.271 144 E C -0.137 176.407 176.600 -0.093 0.000 0.923 144 E CA -1.765 54.568 56.400 -0.111 0.000 0.790 144 E CB 2.918 32.532 29.700 -0.145 0.000 1.155 144 E HN 0.341 8.646 8.360 -0.092 0.000 0.402 145 T N 4.198 118.697 114.554 -0.091 0.000 2.912 145 T HA 0.335 4.587 4.350 -0.164 0.000 0.326 145 T C -0.412 174.114 174.700 -0.290 0.000 1.080 145 T CA -1.583 60.433 62.100 -0.139 0.000 1.000 145 T CB 1.051 69.921 68.868 0.002 0.000 1.008 145 T HN 0.609 8.804 8.240 -0.075 0.000 0.473 146 D N 7.226 127.409 120.400 -0.360 0.000 2.424 146 D HA 0.018 4.485 4.640 -0.288 0.000 0.244 146 D C -0.526 175.328 176.300 -0.743 0.000 1.134 146 D CA 1.427 55.191 54.000 -0.393 0.000 0.881 146 D CB 1.002 41.655 40.800 -0.245 0.000 1.191 146 D HN 0.237 8.449 8.370 -0.263 0.000 0.445 147 H N 1.204 120.104 119.070 -0.284 0.000 3.016 147 H HA 0.295 4.768 4.556 -0.138 0.000 0.362 147 H C 1.221 176.499 175.328 -0.083 0.000 1.233 147 H CA -0.721 55.198 56.048 -0.214 0.000 1.124 147 H CB 3.702 33.231 29.762 -0.389 0.000 1.850 147 H HN -0.079 8.053 8.280 -0.248 0.000 0.549 148 E N 3.867 124.130 120.200 0.105 0.000 2.197 148 E HA -0.337 4.042 4.350 0.048 0.000 0.205 148 E C 0.212 176.876 176.600 0.106 0.000 1.029 148 E CA 2.456 58.911 56.400 0.091 0.000 0.828 148 E CB -0.238 29.520 29.700 0.095 0.000 0.737 148 E HN 0.611 9.047 8.360 0.127 0.000 0.464 149 G N -1.212 107.689 108.800 0.169 0.000 4.988 149 G HA2 0.242 4.266 3.960 0.106 0.000 0.227 149 G HA3 0.242 4.280 3.960 0.129 0.000 0.227 149 G C -2.248 172.794 174.900 0.236 0.000 0.955 149 G CA -0.571 44.620 45.100 0.152 0.000 0.784 149 G HN -0.182 8.223 8.290 0.242 0.030 0.537 150 F N -1.511 118.459 119.950 0.033 0.000 2.654 150 F HA 0.668 5.336 4.527 -0.033 -0.161 0.314 150 F C -2.928 172.927 175.800 0.091 0.000 1.116 150 F CA -1.425 56.584 58.000 0.015 0.000 1.017 150 F CB 2.273 41.258 39.000 -0.025 0.000 1.285 150 F HN -0.672 7.729 8.300 0.170 0.000 0.448 151 T N 3.998 118.574 114.554 0.037 0.000 2.801 151 T HA 0.242 4.483 4.350 -0.182 0.000 0.306 151 T C -0.569 174.170 174.700 0.064 0.000 1.020 151 T CA -0.916 61.155 62.100 -0.049 0.000 0.948 151 T CB 0.362 69.218 68.868 -0.019 0.000 0.962 151 T HN 0.643 8.852 8.240 0.137 0.113 0.465 152 L N 8.475 129.711 121.223 0.022 0.000 2.360 152 L HA 0.267 4.930 4.340 0.246 -0.176 0.276 152 L C -1.815 175.089 176.870 0.057 0.000 1.121 152 L CA -0.545 54.386 54.840 0.152 0.000 0.845 152 L CB 0.504 42.696 42.059 0.221 0.000 1.143 152 L HN -0.235 7.899 8.230 -0.159 0.000 0.452 153 Q N 7.006 126.857 119.800 0.086 0.000 2.357 153 Q HA 0.378 4.766 4.340 -0.155 -0.141 0.266 153 Q C -1.243 174.784 176.000 0.045 0.000 1.021 153 Q CA -1.256 54.506 55.803 -0.068 0.000 0.784 153 Q CB 2.164 30.804 28.738 -0.164 0.000 1.243 153 Q HN 0.192 8.570 8.270 0.180 0.000 0.465 154 E N 5.840 126.045 120.200 0.009 0.000 2.194 154 E HA 0.333 4.994 4.350 0.231 -0.172 0.284 154 E C -0.929 175.769 176.600 0.162 0.000 1.035 154 E CA -0.345 56.133 56.400 0.131 0.000 0.836 154 E CB 1.794 31.552 29.700 0.097 0.000 1.070 154 E HN 0.727 8.939 8.360 -0.068 0.107 0.401 155 W N 4.033 125.388 121.300 0.091 0.000 2.706 155 W HA 0.340 5.193 4.660 0.183 -0.083 0.346 155 W C -0.206 176.509 176.519 0.326 0.000 1.071 155 W CA -0.909 56.548 57.345 0.186 0.000 1.206 155 W CB 2.967 32.500 29.460 0.121 0.000 1.413 155 W HN 1.064 9.558 8.180 0.524 0.000 0.542 156 V N -0.069 120.207 119.914 0.605 0.000 3.432 156 V HA 0.231 4.579 4.120 0.379 0.000 0.298 156 V C -0.893 175.351 176.094 0.251 0.000 1.464 156 V CA -1.669 60.864 62.300 0.389 0.000 1.046 156 V CB 1.173 33.133 31.823 0.227 0.000 0.887 156 V HN 0.474 8.920 8.190 0.597 0.102 0.441 157 R N -3.646 116.990 120.500 0.227 0.000 1.344 157 R HA -0.372 3.706 4.340 -0.437 0.000 0.438 157 R C -0.199 176.047 176.300 -0.091 0.000 1.330 157 R CA 0.880 56.828 56.100 -0.253 0.000 1.237 157 R CB -0.449 29.506 30.300 -0.575 0.000 3.375 157 R HN -0.914 7.722 8.270 0.610 0.000 0.516 158 S N 2.341 117.951 115.700 -0.151 0.000 2.402 158 S HA -0.394 4.063 4.470 -0.022 0.000 0.233 158 S C 0.983 175.543 174.600 -0.068 0.000 1.030 158 S CA 3.450 61.602 58.200 -0.081 0.000 1.003 158 S CB 0.172 63.308 63.200 -0.107 0.000 0.813 158 S HN 0.434 8.586 8.310 -0.265 0.000 0.477 159 A N -3.290 119.471 122.820 -0.097 0.000 4.029 159 A HA -0.401 3.868 4.320 -0.086 0.000 0.268 159 A C -0.566 176.983 177.584 -0.059 0.000 0.943 159 A CA 0.956 52.951 52.037 -0.070 0.000 1.137 159 A CB -1.638 17.340 19.000 -0.037 0.000 1.074 159 A HN 0.658 8.672 8.150 -0.150 0.046 0.854 160 S N 0.466 116.131 115.700 -0.058 0.000 2.626 160 S HA 0.029 4.477 4.470 -0.036 0.000 0.257 160 S C 0.790 175.359 174.600 -0.051 0.000 1.288 160 S CA 0.506 58.678 58.200 -0.047 0.000 0.980 160 S CB 0.603 63.779 63.200 -0.041 0.000 0.975 160 S HN -0.435 7.687 8.310 -0.063 0.150 0.577 161 S N -0.360 115.316 115.700 -0.040 0.000 3.445 161 S HA -0.227 4.224 4.470 -0.032 0.000 0.319 161 S C -0.219 174.358 174.600 -0.038 0.000 1.209 161 S CA 0.890 59.066 58.200 -0.039 0.000 0.934 161 S CB -0.276 62.898 63.200 -0.043 0.000 0.999 161 S HN 0.253 8.543 8.310 -0.035 0.000 0.582 162 R N 0.000 120.478 120.500 -0.036 0.000 2.786 162 R HA 0.000 4.318 4.340 -0.037 0.000 0.208 162 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 162 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 162 R HN 0.000 8.181 8.270 -0.037 0.067 0.535