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 2f3i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGILFEDIF DVKDIDPEGK KFDRVSRLHC ESESFKMDLI LDVNIQIYPV DATA SEQUENCE DLGDKFRLVI ASTLYEDGTL DDGEYNPTDD RPSRADQFEY VMYGKVYRIE DATA SEQUENCE GDETSTEAAT RLSAYVSYGG LLMRLQGDAN NLHGFEVDSR VYLLMKKLAF 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 4.491 4.480 0.018 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 A N -0.182 122.635 122.820 -0.004 0.000 2.749 2 A HA 0.344 4.674 4.320 0.002 -0.009 0.299 2 A C -0.404 177.173 177.584 -0.013 0.000 1.105 2 A CA -0.000 52.038 52.037 0.003 0.000 0.987 2 A CB -0.130 18.888 19.000 0.030 0.000 1.180 2 A HN 0.398 8.547 8.150 -0.003 0.000 0.528 3 G N 0.230 109.009 108.800 -0.036 0.000 3.541 3 G HA2 0.044 3.999 3.960 -0.007 0.000 0.253 3 G HA3 0.044 3.987 3.960 -0.028 0.000 0.253 3 G C -0.750 174.152 174.900 0.003 0.000 1.017 3 G CA -0.804 44.285 45.100 -0.018 0.000 1.832 3 G HN 0.272 8.460 8.290 -0.074 0.058 0.649 4 I N -1.510 119.069 120.570 0.015 0.000 8.793 4 I HA -0.499 3.702 4.170 0.051 0.000 0.304 4 I C -1.790 174.371 176.117 0.073 0.000 2.091 4 I CA 1.086 62.412 61.300 0.042 0.000 1.944 4 I CB 0.070 38.088 38.000 0.029 0.000 3.855 4 I HN -0.359 7.783 8.210 0.007 0.072 0.298 5 L N -0.933 120.376 121.223 0.144 0.000 3.606 5 L HA 0.251 4.642 4.340 0.085 0.000 0.336 5 L C -2.213 174.737 176.870 0.134 0.000 1.300 5 L CA 0.079 55.008 54.840 0.147 0.000 1.050 5 L CB 0.876 43.077 42.059 0.236 0.000 1.439 5 L HN 0.201 8.548 8.230 0.194 0.000 0.621 6 F N 0.134 120.082 119.950 -0.003 0.000 2.619 6 F HA 0.239 4.726 4.527 -0.067 0.000 0.308 6 F C -2.476 173.357 175.800 0.055 0.000 1.097 6 F CA -0.479 57.508 58.000 -0.022 0.000 0.953 6 F CB 2.891 41.866 39.000 -0.041 0.000 1.287 6 F HN -0.718 7.720 8.300 0.230 0.000 0.446 7 E N 6.502 126.265 120.200 -0.728 0.000 2.354 7 E HA 0.295 4.740 4.350 -0.101 -0.156 0.283 7 E C -2.696 173.519 176.600 -0.641 0.000 0.938 7 E CA -0.610 55.548 56.400 -0.404 0.000 0.777 7 E CB 3.249 32.825 29.700 -0.207 0.000 1.222 7 E HN 0.171 7.681 8.360 -1.416 0.000 0.423 8 D N 3.388 123.627 120.400 -0.269 0.000 2.654 8 D HA 0.340 4.702 4.640 -0.463 0.000 0.231 8 D C -2.298 173.931 176.300 -0.118 0.000 1.239 8 D CA -0.907 52.915 54.000 -0.298 0.000 0.790 8 D CB 4.146 44.820 40.800 -0.209 0.000 1.480 8 D HN 0.352 8.725 8.370 0.006 0.000 0.442 9 I N -0.401 120.008 120.570 -0.269 0.000 2.664 9 I HA 0.677 5.132 4.170 0.188 -0.172 0.308 9 I C -0.633 175.293 176.117 -0.318 0.000 0.984 9 I CA -1.024 60.230 61.300 -0.076 0.000 1.213 9 I CB 2.244 40.205 38.000 -0.065 0.000 1.379 9 I HN 0.241 8.197 8.210 -0.423 0.000 0.501 10 F N 1.381 121.392 119.950 0.102 0.000 2.650 10 F HA 0.576 5.287 4.527 0.060 -0.148 0.320 10 F C -1.485 174.360 175.800 0.074 0.000 1.091 10 F CA -1.506 56.546 58.000 0.086 0.000 0.962 10 F CB 4.795 43.858 39.000 0.105 0.000 1.363 10 F HN 0.442 8.992 8.300 0.416 0.000 0.482 11 D N -0.859 119.672 120.400 0.219 0.000 2.757 11 D HA 0.314 5.036 4.640 0.136 0.000 0.249 11 D C -0.883 175.449 176.300 0.054 0.000 1.168 11 D CA -1.466 52.604 54.000 0.117 0.000 0.870 11 D CB 3.341 44.174 40.800 0.055 0.000 1.411 11 D HN 0.098 8.605 8.370 0.228 0.000 0.525 12 V N 5.073 124.983 119.914 -0.008 0.000 2.585 12 V HA -0.190 3.967 4.120 -0.117 -0.107 0.296 12 V C 0.040 176.062 176.094 -0.120 0.000 1.035 12 V CA 1.380 63.612 62.300 -0.113 0.000 1.084 12 V CB -0.230 31.455 31.823 -0.231 0.000 0.953 12 V HN 0.045 8.245 8.190 0.017 0.000 0.483 13 K N 5.279 125.571 120.400 -0.181 0.000 2.313 13 K HA 0.174 4.415 4.320 -0.131 0.000 0.197 13 K C -0.168 176.370 176.600 -0.104 0.000 1.061 13 K CA -0.582 55.589 56.287 -0.194 0.000 0.980 13 K CB 1.473 33.713 32.500 -0.433 0.000 0.888 13 K HN 0.847 8.855 8.250 -0.214 0.112 0.502 14 D N -2.153 118.207 120.400 -0.067 0.000 2.622 14 D HA 0.185 4.805 4.640 -0.034 0.000 0.255 14 D C -2.446 173.828 176.300 -0.043 0.000 1.246 14 D CA -0.140 53.856 54.000 -0.007 0.000 0.795 14 D CB 3.326 44.185 40.800 0.100 0.000 1.369 14 D HN -0.653 7.659 8.370 -0.096 0.000 0.425 15 I N 0.390 120.925 120.570 -0.059 0.000 2.582 15 I HA 0.238 4.463 4.170 -0.101 -0.116 0.292 15 I C -1.701 174.384 176.117 -0.053 0.000 1.066 15 I CA -0.925 60.322 61.300 -0.089 0.000 1.053 15 I CB 3.718 41.638 38.000 -0.133 0.000 1.241 15 I HN 0.144 8.329 8.210 -0.042 0.000 0.421 16 D N 5.643 126.013 120.400 -0.049 0.000 2.517 16 D HA 0.498 5.118 4.640 -0.033 0.000 0.263 16 D C -1.420 174.860 176.300 -0.033 0.000 1.233 16 D CA -2.294 51.685 54.000 -0.036 0.000 0.849 16 D CB 1.899 42.679 40.800 -0.033 0.000 1.261 16 D HN 0.651 8.986 8.370 -0.057 0.000 0.516 17 P HA 0.083 4.490 4.420 -0.021 0.000 0.285 17 P C -0.571 176.716 177.300 -0.021 0.000 1.521 17 P CA 0.003 63.089 63.100 -0.024 0.000 0.792 17 P CB -0.806 30.881 31.700 -0.022 0.000 1.613 18 E N -1.987 118.199 120.200 -0.024 0.000 2.070 18 E HA -0.325 4.010 4.350 -0.025 0.000 0.197 18 E C 0.673 177.257 176.600 -0.027 0.000 1.004 18 E CA 2.399 58.784 56.400 -0.025 0.000 0.805 18 E CB 0.194 29.878 29.700 -0.027 0.000 0.744 18 E HN -0.313 7.935 8.360 -0.026 0.097 0.451 19 G N -1.335 107.449 108.800 -0.026 0.000 3.749 19 G HA2 0.166 4.102 3.960 -0.041 0.000 0.339 19 G HA3 0.166 4.106 3.960 -0.034 0.000 0.339 19 G C -1.053 173.823 174.900 -0.041 0.000 1.513 19 G CA -0.754 44.324 45.100 -0.035 0.000 1.035 19 G HN 0.034 8.312 8.290 -0.021 0.000 0.480 20 K N 5.018 125.389 120.400 -0.047 0.000 2.686 20 K HA -0.032 4.392 4.320 -0.021 -0.116 0.244 20 K C 0.219 176.740 176.600 -0.131 0.000 1.262 20 K CA -1.120 55.136 56.287 -0.052 0.000 1.199 20 K CB -2.431 30.048 32.500 -0.035 0.000 1.428 20 K HN 0.323 8.547 8.250 -0.044 0.000 0.247 21 K N -0.607 119.677 120.400 -0.193 0.000 2.103 21 K HA -0.232 3.833 4.320 -0.424 0.000 0.207 21 K C -0.078 176.008 176.600 -0.856 0.000 1.048 21 K CA 1.875 57.874 56.287 -0.480 0.000 0.930 21 K CB 0.205 32.424 32.500 -0.469 0.000 0.716 21 K HN -0.031 8.085 8.250 -0.112 0.066 0.444 22 F N -3.786 116.156 119.950 -0.013 0.000 2.569 22 F HA 0.237 4.759 4.527 -0.009 0.000 0.312 22 F C -0.040 175.753 175.800 -0.012 0.000 1.109 22 F CA -1.873 56.120 58.000 -0.012 0.000 0.919 22 F CB 2.751 41.743 39.000 -0.013 0.000 1.211 22 F HN -0.875 7.400 8.300 -0.032 0.006 0.446 23 D N 2.810 123.293 120.400 0.138 0.000 2.178 23 D HA -0.288 4.379 4.640 0.045 0.000 0.201 23 D C 1.135 177.483 176.300 0.080 0.000 0.980 23 D CA 3.288 57.333 54.000 0.075 0.000 0.842 23 D CB 0.347 41.179 40.800 0.053 0.000 0.948 23 D HN 0.424 8.880 8.370 0.143 0.000 0.472 24 R N -4.974 115.588 120.500 0.103 0.000 2.328 24 R HA -0.127 4.248 4.340 0.058 0.000 0.200 24 R C -0.908 175.431 176.300 0.065 0.000 0.983 24 R CA 1.151 57.294 56.100 0.070 0.000 1.062 24 R CB -0.786 29.541 30.300 0.045 0.000 0.956 24 R HN -0.123 8.215 8.270 0.139 0.016 0.479 25 V N -0.185 119.783 119.914 0.091 0.000 2.540 25 V HA 0.780 5.111 4.120 0.040 -0.187 0.302 25 V C -1.094 175.027 176.094 0.045 0.000 1.035 25 V CA -1.399 60.943 62.300 0.070 0.000 0.873 25 V CB 2.514 34.410 31.823 0.121 0.000 0.992 25 V HN -0.553 7.634 8.190 0.119 0.073 0.428 26 S N 5.531 121.242 115.700 0.019 0.000 2.579 26 S HA 0.354 4.824 4.470 -0.001 0.000 0.272 26 S C -2.297 172.295 174.600 -0.013 0.000 1.141 26 S CA -0.798 57.399 58.200 -0.004 0.000 0.843 26 S CB 3.712 66.897 63.200 -0.025 0.000 1.122 26 S HN 0.648 8.969 8.310 0.018 0.000 0.468 27 R N 2.909 123.396 120.500 -0.022 0.000 2.594 27 R HA 0.366 4.881 4.340 -0.016 -0.184 0.272 27 R C -1.407 174.868 176.300 -0.042 0.000 1.074 27 R CA 0.526 56.610 56.100 -0.026 0.000 1.105 27 R CB 1.181 31.462 30.300 -0.030 0.000 1.008 27 R HN -0.097 8.159 8.270 -0.024 0.000 0.472 28 L N 0.725 121.927 121.223 -0.036 0.000 2.327 28 L HA 0.641 5.066 4.340 -0.071 -0.128 0.258 28 L C -1.893 174.999 176.870 0.037 0.000 1.024 28 L CA -1.512 53.297 54.840 -0.052 0.000 0.825 28 L CB 4.768 46.756 42.059 -0.119 0.000 1.386 28 L HN 0.570 8.694 8.230 -0.019 0.095 0.417 29 H N 1.655 120.673 119.070 -0.087 0.000 2.759 29 H HA 0.686 5.377 4.556 -0.035 -0.157 0.354 29 H C -1.679 173.630 175.328 -0.032 0.000 1.074 29 H CA -0.925 55.094 56.048 -0.047 0.000 1.226 29 H CB 2.454 32.193 29.762 -0.038 0.000 1.648 29 H HN 0.155 8.449 8.280 0.023 0.000 0.529 30 C N 4.969 124.240 119.300 -0.048 0.000 3.171 30 C HA 0.641 5.178 4.460 -0.105 -0.140 0.308 30 C C -2.285 172.740 174.990 0.058 0.000 1.334 30 C CA -1.726 57.276 59.018 -0.026 0.000 1.473 30 C CB 5.019 32.795 27.740 0.061 0.000 1.866 30 C HN 1.036 9.260 8.230 0.170 0.108 0.465 31 E N 0.255 120.540 120.200 0.143 0.000 2.308 31 E HA 0.733 5.339 4.350 0.158 -0.161 0.275 31 E C -1.659 174.999 176.600 0.096 0.000 0.890 31 E CA -1.875 54.598 56.400 0.121 0.000 0.754 31 E CB 4.208 33.909 29.700 0.002 0.000 1.207 31 E HN 0.111 8.566 8.360 0.159 0.000 0.426 32 S N 5.756 121.407 115.700 -0.083 0.000 2.617 32 S HA 0.250 4.275 4.470 -0.960 -0.131 0.269 32 S C -0.306 174.124 174.600 -0.284 0.000 1.292 32 S CA -0.243 57.633 58.200 -0.541 0.000 1.010 32 S CB 1.941 64.710 63.200 -0.719 0.000 0.944 32 S HN 0.334 8.655 8.310 0.018 0.000 0.536 33 E N 2.831 122.824 120.200 -0.345 0.000 2.152 33 E HA 0.034 4.304 4.350 -0.133 0.000 0.195 33 E C 1.469 177.914 176.600 -0.258 0.000 0.934 33 E CA 1.242 57.514 56.400 -0.213 0.000 0.869 33 E CB 0.910 30.516 29.700 -0.156 0.000 0.842 33 E HN 0.609 8.559 8.360 -0.514 0.102 0.472 34 S N -0.953 114.475 115.700 -0.454 0.000 2.453 34 S HA -0.157 4.059 4.470 -0.423 0.000 0.231 34 S C -0.146 174.085 174.600 -0.615 0.000 1.005 34 S CA 2.377 60.185 58.200 -0.653 0.000 0.949 34 S CB 0.599 63.165 63.200 -1.056 0.000 0.774 34 S HN -0.370 7.886 8.310 -0.523 -0.259 0.510 35 F N -1.540 118.357 119.950 -0.089 0.000 3.255 35 F HA 0.173 4.686 4.527 -0.024 0.000 0.204 35 F C -1.171 174.610 175.800 -0.032 0.000 1.613 35 F CA -1.211 56.768 58.000 -0.034 0.000 0.925 35 F CB 1.569 40.583 39.000 0.023 0.000 1.893 35 F HN -0.900 7.179 8.300 -0.317 0.030 0.306 36 K N -2.699 117.830 120.400 0.215 0.000 2.586 36 K HA 0.116 4.482 4.320 0.078 0.000 0.198 36 K C -0.326 176.337 176.600 0.104 0.000 1.170 36 K CA -0.497 55.859 56.287 0.115 0.000 1.069 36 K CB 0.971 33.532 32.500 0.101 0.000 0.944 36 K HN -0.129 8.301 8.250 0.299 0.000 0.572 37 M N 3.023 122.699 119.600 0.126 0.000 2.245 37 M HA -0.047 4.644 4.480 0.121 -0.138 0.330 37 M C -1.366 175.028 176.300 0.156 0.000 1.098 37 M CA 1.705 57.093 55.300 0.146 0.000 1.172 37 M CB 1.260 33.986 32.600 0.210 0.000 1.467 37 M HN -0.429 7.939 8.290 0.130 0.000 0.454 38 D N 1.291 121.788 120.400 0.162 0.000 2.502 38 D HA 0.452 5.203 4.640 0.185 0.000 0.249 38 D C -2.284 174.132 176.300 0.194 0.000 1.092 38 D CA -0.699 53.408 54.000 0.178 0.000 0.839 38 D CB 3.267 44.157 40.800 0.149 0.000 1.264 38 D HN 0.262 8.719 8.370 0.144 0.000 0.511 39 L N 5.051 126.413 121.223 0.232 0.000 2.409 39 L HA 0.891 5.458 4.340 0.136 -0.146 0.262 39 L C -2.606 174.376 176.870 0.188 0.000 0.992 39 L CA -1.367 53.583 54.840 0.183 0.000 0.817 39 L CB 4.930 47.107 42.059 0.196 0.000 1.350 39 L HN 0.490 8.875 8.230 0.260 0.000 0.411 40 I N 1.874 122.494 120.570 0.083 0.000 2.647 40 I HA 0.683 5.075 4.170 0.084 -0.172 0.295 40 I C -1.738 174.388 176.117 0.015 0.000 1.078 40 I CA -2.419 58.904 61.300 0.039 0.000 1.048 40 I CB 3.257 41.232 38.000 -0.043 0.000 1.239 40 I HN 0.741 8.980 8.210 0.049 0.000 0.421 41 L N 3.038 124.271 121.223 0.016 0.000 2.327 41 L HA 0.578 5.117 4.340 0.079 -0.151 0.258 41 L C -1.902 174.989 176.870 0.035 0.000 1.024 41 L CA -0.726 54.143 54.840 0.048 0.000 0.825 41 L CB 4.324 46.418 42.059 0.058 0.000 1.386 41 L HN 0.615 8.852 8.230 0.011 0.000 0.417 42 D N 0.631 121.068 120.400 0.061 0.000 2.473 42 D HA 0.535 5.375 4.640 0.012 -0.192 0.253 42 D C -1.940 174.374 176.300 0.023 0.000 1.233 42 D CA -0.314 53.702 54.000 0.027 0.000 0.908 42 D CB 2.692 43.498 40.800 0.010 0.000 1.170 42 D HN 0.367 8.811 8.370 0.122 0.000 0.558 43 V N 5.022 124.946 119.914 0.016 0.000 3.178 43 V HA 0.299 4.382 4.120 -0.062 0.000 0.302 43 V C -2.693 173.394 176.094 -0.012 0.000 1.262 43 V CA -2.829 59.472 62.300 0.002 0.000 1.030 43 V CB 4.271 36.150 31.823 0.093 0.000 1.074 43 V HN 0.386 8.586 8.190 0.017 0.000 0.438 44 N N 3.692 122.344 118.700 -0.080 0.000 2.447 44 N HA -0.154 4.744 4.740 -0.033 -0.178 0.263 44 N C 0.802 176.336 175.510 0.039 0.000 1.226 44 N CA 1.024 54.035 53.050 -0.066 0.000 0.906 44 N CB -0.248 38.128 38.487 -0.185 0.000 1.060 44 N HN 0.331 8.613 8.380 -0.164 0.000 0.468 45 I N 0.910 121.539 120.570 0.098 0.000 4.018 45 I HA 0.197 4.638 4.170 0.451 0.000 0.337 45 I C 0.942 177.199 176.117 0.232 0.000 1.327 45 I CA -0.566 60.882 61.300 0.247 0.000 1.100 45 I CB -0.209 37.870 38.000 0.132 0.000 1.025 45 I HN 0.892 9.026 8.210 0.059 0.111 0.396 46 Q N 1.067 120.930 119.800 0.106 0.000 2.437 46 Q HA -0.241 4.157 4.340 0.095 0.000 0.210 46 Q C 0.374 176.413 176.000 0.065 0.000 0.972 46 Q CA 2.572 58.421 55.803 0.077 0.000 0.903 46 Q CB -0.311 28.445 28.738 0.030 0.000 0.967 46 Q HN -0.022 8.620 8.270 0.057 -0.338 0.486 47 I N -2.577 118.021 120.570 0.047 0.000 2.226 47 I HA -0.332 3.807 4.170 -0.051 0.000 0.245 47 I C 0.625 176.729 176.117 -0.021 0.000 1.100 47 I CA 1.784 63.064 61.300 -0.034 0.000 1.374 47 I CB 0.030 37.983 38.000 -0.077 0.000 1.057 47 I HN -0.427 7.766 8.210 0.072 0.060 0.413 48 Y N -1.453 118.949 120.300 0.171 0.000 2.357 48 Y HA -0.094 4.573 4.550 0.194 0.000 0.340 48 Y C -0.598 175.345 175.900 0.072 0.000 1.260 48 Y CA -1.217 56.962 58.100 0.131 0.000 1.425 48 Y CB -1.172 37.319 38.460 0.052 0.000 1.326 48 Y HN -0.696 7.628 8.280 0.290 0.130 0.580 49 P HA -0.147 4.330 4.420 0.095 0.000 0.214 49 P C -0.959 176.401 177.300 0.100 0.000 1.162 49 P CA 1.402 64.575 63.100 0.122 0.000 0.879 49 P CB 0.187 31.948 31.700 0.100 0.000 0.786 50 V N -8.117 111.855 119.914 0.097 0.000 4.247 50 V HA 0.217 4.372 4.120 0.058 0.000 0.311 50 V C -0.282 175.832 176.094 0.034 0.000 1.570 50 V CA -1.930 60.405 62.300 0.058 0.000 0.886 50 V CB 0.324 32.169 31.823 0.037 0.000 1.146 50 V HN -0.853 7.408 8.190 0.117 0.000 0.470 51 D N -0.210 120.192 120.400 0.004 0.000 2.190 51 D HA -0.215 4.405 4.640 -0.034 0.000 0.200 51 D C 1.223 177.483 176.300 -0.067 0.000 0.992 51 D CA 2.556 56.539 54.000 -0.028 0.000 0.854 51 D CB 0.170 40.957 40.800 -0.021 0.000 0.936 51 D HN -0.042 8.333 8.370 0.009 0.000 0.462 52 L N -3.099 118.095 121.223 -0.049 0.000 2.446 52 L HA 0.048 4.351 4.340 -0.062 0.000 0.219 52 L C 0.012 176.811 176.870 -0.119 0.000 1.116 52 L CA -0.225 54.579 54.840 -0.059 0.000 0.844 52 L CB 0.683 42.733 42.059 -0.015 0.000 0.970 52 L HN -0.569 7.602 8.230 -0.011 0.052 0.457 53 G N -1.136 107.541 108.800 -0.205 0.000 2.829 53 G HA2 -0.301 3.101 3.960 -0.930 0.000 0.628 53 G HA3 -0.301 3.431 3.960 -0.381 0.000 0.628 53 G C -1.991 172.933 174.900 0.041 0.000 1.412 53 G CA -0.148 44.739 45.100 -0.356 0.000 0.864 53 G HN -0.743 7.455 8.290 -0.154 0.000 0.544 54 D N -0.934 119.602 120.400 0.226 0.000 2.713 54 D HA 0.048 4.799 4.640 0.186 0.000 0.306 54 D C -1.650 174.841 176.300 0.317 0.000 1.299 54 D CA -0.757 53.426 54.000 0.305 0.000 0.823 54 D CB 2.855 43.895 40.800 0.399 0.000 1.353 54 D HN -0.028 8.440 8.370 0.164 0.000 0.447 55 K N -0.167 120.412 120.400 0.298 0.000 2.227 55 K HA 0.224 4.855 4.320 0.298 -0.133 0.280 55 K C -0.890 175.999 176.600 0.482 0.000 1.041 55 K CA -0.549 55.928 56.287 0.317 0.000 0.905 55 K CB 0.734 33.368 32.500 0.223 0.000 1.068 55 K HN -0.002 8.400 8.250 0.252 0.000 0.470 56 F N 2.040 122.114 119.950 0.206 0.000 2.518 56 F HA 0.242 4.892 4.527 0.077 -0.076 0.338 56 F C -0.759 175.184 175.800 0.239 0.000 1.065 56 F CA -2.700 55.395 58.000 0.157 0.000 1.012 56 F CB 3.806 42.867 39.000 0.101 0.000 1.297 56 F HN 0.323 8.952 8.300 0.549 0.000 0.489 57 R N 1.186 121.873 120.500 0.312 0.000 2.412 57 R HA 0.496 5.238 4.340 0.365 -0.183 0.304 57 R C -1.882 174.579 176.300 0.269 0.000 1.066 57 R CA -1.243 55.019 56.100 0.271 0.000 0.923 57 R CB 2.179 32.543 30.300 0.106 0.000 1.156 57 R HN 0.797 9.143 8.270 0.126 0.000 0.513 58 L N 7.171 128.662 121.223 0.446 0.000 2.418 58 L HA 0.277 4.842 4.340 0.211 -0.099 0.265 58 L C -2.400 174.655 176.870 0.308 0.000 1.143 58 L CA 0.059 55.097 54.840 0.330 0.000 0.809 58 L CB 2.810 45.051 42.059 0.304 0.000 1.124 58 L HN 0.463 9.137 8.230 0.740 0.000 0.456 59 V N 1.751 121.810 119.914 0.242 0.000 2.733 59 V HA 0.322 4.694 4.120 0.226 -0.116 0.306 59 V C -1.275 174.959 176.094 0.233 0.000 1.084 59 V CA -0.863 61.566 62.300 0.214 0.000 0.905 59 V CB 3.359 35.263 31.823 0.135 0.000 1.010 59 V HN 0.686 8.996 8.190 0.201 0.000 0.424 60 I N -1.404 119.341 120.570 0.292 0.000 3.707 60 I HA 0.541 4.820 4.170 0.182 0.000 0.330 60 I C -1.473 174.755 176.117 0.186 0.000 1.572 60 I CA -1.863 59.572 61.300 0.226 0.000 1.104 60 I CB 0.548 38.672 38.000 0.207 0.000 1.240 60 I HN 0.349 8.780 8.210 0.369 0.000 0.475 61 A N 1.268 124.180 122.820 0.152 0.000 2.550 61 A HA -0.294 4.211 4.320 0.084 -0.135 0.263 61 A C -0.134 177.497 177.584 0.078 0.000 1.065 61 A CA 0.592 52.683 52.037 0.090 0.000 0.786 61 A CB -0.248 18.784 19.000 0.054 0.000 0.985 61 A HN -0.449 7.725 8.150 0.156 0.070 0.518 62 S N 5.328 121.055 115.700 0.045 0.000 2.576 62 S HA -0.083 4.489 4.470 0.171 0.000 0.272 62 S C 0.252 174.899 174.600 0.078 0.000 1.352 62 S CA 1.409 59.644 58.200 0.059 0.000 1.021 62 S CB 0.647 63.741 63.200 -0.177 0.000 0.887 62 S HN 0.311 8.533 8.310 0.020 0.099 0.542 63 T N 2.311 116.941 114.554 0.126 0.000 3.356 63 T HA 0.018 4.302 4.350 -0.110 0.000 0.220 63 T C -0.178 174.434 174.700 -0.147 0.000 0.963 63 T CA 1.490 63.473 62.100 -0.195 0.000 1.540 63 T CB 0.471 69.011 68.868 -0.548 0.000 1.320 63 T HN 0.204 8.712 8.240 0.448 0.000 0.448 64 L N -4.805 116.284 121.223 -0.224 0.000 2.824 64 L HA 0.260 4.919 4.340 0.204 -0.196 0.284 64 L C -2.072 174.933 176.870 0.225 0.000 1.031 64 L CA 0.995 55.924 54.840 0.148 0.000 1.226 64 L CB 2.976 45.150 42.059 0.190 0.000 2.283 64 L HN -0.206 7.488 8.230 -0.894 0.000 0.569 65 Y N -4.586 115.838 120.300 0.207 0.000 2.578 65 Y HA 0.379 4.952 4.550 0.038 0.000 0.317 65 Y C 0.374 176.324 175.900 0.082 0.000 0.940 65 Y CA -3.811 54.325 58.100 0.059 0.000 1.174 65 Y CB -2.072 36.324 38.460 -0.107 0.000 1.198 65 Y HN -0.417 8.076 8.280 0.354 0.000 0.597 66 E N 1.127 121.477 120.200 0.251 0.000 2.338 66 E HA -0.248 4.189 4.350 0.145 0.000 0.197 66 E C -0.279 176.370 176.600 0.082 0.000 1.007 66 E CA 2.231 58.704 56.400 0.122 0.000 0.849 66 E CB -0.099 29.605 29.700 0.007 0.000 0.774 66 E HN -0.250 8.176 8.360 0.215 0.062 0.506 67 D N -1.764 118.685 120.400 0.081 0.000 3.137 67 D HA -0.053 4.610 4.640 0.039 0.000 0.236 67 D C 0.074 176.394 176.300 0.034 0.000 1.557 67 D CA -0.115 53.915 54.000 0.050 0.000 1.305 67 D CB 1.273 42.104 40.800 0.052 0.000 1.065 67 D HN -0.193 8.190 8.370 0.115 0.056 0.290 68 G N -1.843 106.976 108.800 0.030 0.000 4.706 68 G HA2 0.077 4.106 3.960 0.008 0.000 0.223 68 G HA3 0.077 4.048 3.960 0.020 0.000 0.223 68 G C -0.021 174.889 174.900 0.017 0.000 0.812 68 G CA -0.139 44.971 45.100 0.017 0.000 1.222 68 G HN -0.438 7.879 8.290 0.045 0.000 0.732 69 T N 0.883 115.449 114.554 0.021 0.000 3.067 69 T HA 0.035 4.397 4.350 0.019 0.000 0.261 69 T C 0.853 175.552 174.700 -0.001 0.000 1.110 69 T CA 0.772 62.883 62.100 0.019 0.000 1.113 69 T CB 0.506 69.396 68.868 0.037 0.000 0.917 69 T HN -0.058 8.201 8.240 0.031 0.000 0.499 70 L N -6.344 114.857 121.223 -0.036 0.000 2.746 70 L HA 0.426 4.763 4.340 -0.005 0.000 0.230 70 L C 0.333 177.188 176.870 -0.026 0.000 1.034 70 L CA 0.787 55.591 54.840 -0.059 0.000 0.922 70 L CB -0.650 41.282 42.059 -0.212 0.000 1.496 70 L HN -0.773 7.393 8.230 -0.042 0.038 0.498 71 D N 0.203 120.569 120.400 -0.057 0.000 2.351 71 D HA -0.298 4.378 4.640 0.059 0.000 0.216 71 D C 1.087 177.403 176.300 0.027 0.000 0.968 71 D CA 2.429 56.434 54.000 0.008 0.000 0.899 71 D CB -0.409 40.389 40.800 -0.003 0.000 0.907 71 D HN 0.184 8.488 8.370 -0.111 0.000 0.514 72 D N -3.243 117.168 120.400 0.018 0.000 2.220 72 D HA -0.312 4.339 4.640 0.020 0.000 0.198 72 D C 1.114 177.430 176.300 0.027 0.000 1.001 72 D CA 1.928 55.941 54.000 0.021 0.000 0.875 72 D CB 0.180 40.990 40.800 0.018 0.000 0.921 72 D HN -0.078 8.232 8.370 0.007 0.065 0.454 73 G N -3.756 105.067 108.800 0.039 0.000 3.658 73 G HA2 -0.169 3.817 3.960 0.043 0.000 0.220 73 G HA3 -0.169 3.809 3.960 0.030 0.000 0.220 73 G C -0.727 174.204 174.900 0.051 0.000 0.917 73 G CA -0.390 44.734 45.100 0.041 0.000 0.865 73 G HN -0.166 8.007 8.290 0.046 0.144 0.652 74 E N 0.594 120.833 120.200 0.065 0.000 3.597 74 E HA 0.237 4.620 4.350 0.055 0.000 0.372 74 E C 0.499 177.194 176.600 0.158 0.000 0.630 74 E CA -1.625 54.821 56.400 0.077 0.000 2.363 74 E CB 1.366 31.100 29.700 0.057 0.000 2.062 74 E HN -0.449 7.948 8.360 0.061 0.000 0.569 75 Y N -2.853 117.427 120.300 -0.034 0.000 4.885 75 Y HA -0.334 4.191 4.550 -0.043 0.000 0.251 75 Y C -1.053 174.825 175.900 -0.038 0.000 0.969 75 Y CA 1.622 59.692 58.100 -0.051 0.000 1.930 75 Y CB -1.775 36.626 38.460 -0.099 0.000 1.403 75 Y HN 0.322 8.693 8.280 0.152 0.000 0.507 76 N N -0.273 118.406 118.700 -0.035 0.000 2.309 76 N HA -0.085 4.546 4.740 -0.181 0.000 0.182 76 N C -1.478 173.997 175.510 -0.059 0.000 1.018 76 N CA 1.460 54.455 53.050 -0.092 0.000 0.876 76 N CB -1.169 37.291 38.487 -0.046 0.000 0.972 76 N HN -0.194 8.065 8.380 0.046 0.148 0.434 77 P HA 0.178 4.591 4.420 -0.012 0.000 0.338 77 P C 0.467 177.768 177.300 0.002 0.000 1.308 77 P CA -0.570 62.528 63.100 -0.004 0.000 0.753 77 P CB 0.353 32.059 31.700 0.011 0.000 1.579 78 T N -5.312 109.248 114.554 0.010 0.000 3.056 78 T HA -0.400 4.097 4.350 0.018 -0.137 0.267 78 T C 0.637 175.360 174.700 0.038 0.000 1.196 78 T CA 3.087 65.199 62.100 0.019 0.000 1.108 78 T CB -1.732 67.143 68.868 0.012 0.000 0.766 78 T HN 0.147 8.391 8.240 0.006 0.000 0.623 79 D N 0.412 120.846 120.400 0.056 0.000 2.312 79 D HA -0.193 4.496 4.640 0.082 0.000 0.211 79 D C -0.571 175.841 176.300 0.188 0.000 0.964 79 D CA 1.873 55.942 54.000 0.116 0.000 0.877 79 D CB 0.825 41.714 40.800 0.148 0.000 0.924 79 D HN -0.289 7.966 8.370 0.044 0.142 0.515 80 D N -5.435 115.013 120.400 0.081 0.000 3.603 80 D HA 0.198 4.970 4.640 0.058 -0.098 0.280 80 D C -1.013 175.291 176.300 0.007 0.000 1.435 80 D CA -0.888 53.132 54.000 0.032 0.000 1.005 80 D CB 1.655 42.431 40.800 -0.039 0.000 1.321 80 D HN -0.384 7.829 8.370 0.044 0.183 0.639 81 R N -2.263 118.227 120.500 -0.018 0.000 3.904 81 R HA -0.315 4.010 4.340 -0.024 0.000 0.374 81 R C -0.825 175.472 176.300 -0.005 0.000 0.252 81 R CA 3.876 59.967 56.100 -0.016 0.000 1.215 81 R CB -3.652 26.639 30.300 -0.016 0.000 0.955 81 R HN 0.341 8.589 8.270 -0.036 0.000 0.578 82 P HA 0.017 4.437 4.420 0.001 0.000 0.218 82 P C -0.099 177.209 177.300 0.014 0.000 1.152 82 P CA 1.234 64.336 63.100 0.005 0.000 0.826 82 P CB 0.123 31.826 31.700 0.005 0.000 0.790 83 S N 0.394 116.109 115.700 0.025 0.000 2.626 83 S HA -0.122 4.375 4.470 0.045 0.000 0.257 83 S C -1.111 173.521 174.600 0.053 0.000 1.288 83 S CA 0.231 58.459 58.200 0.047 0.000 0.980 83 S CB 0.774 64.012 63.200 0.063 0.000 0.975 83 S HN -0.522 7.801 8.310 0.022 0.000 0.577 84 R N -3.477 117.077 120.500 0.090 0.000 2.844 84 R HA 0.143 4.659 4.340 0.022 -0.163 0.264 84 R C -0.545 175.814 176.300 0.099 0.000 1.077 84 R CA -1.705 54.426 56.100 0.051 0.000 0.953 84 R CB 2.514 32.816 30.300 0.005 0.000 1.272 84 R HN -0.223 8.128 8.270 0.134 0.000 0.447 85 A N 0.688 123.422 122.820 -0.143 0.000 2.901 85 A HA -0.173 3.808 4.320 -0.729 -0.098 0.289 85 A C -0.741 176.784 177.584 -0.098 0.000 1.779 85 A CA 1.090 52.907 52.037 -0.367 0.000 1.352 85 A CB -1.642 17.082 19.000 -0.460 0.000 1.008 85 A HN 0.651 8.717 8.150 -0.141 0.000 0.596 86 D N 3.411 123.844 120.400 0.056 0.000 1.924 86 D HA -0.049 4.738 4.640 -0.012 -0.155 0.371 86 D C 1.115 177.477 176.300 0.104 0.000 1.086 86 D CA 1.574 55.600 54.000 0.043 0.000 0.982 86 D CB 1.110 41.925 40.800 0.025 0.000 1.872 86 D HN 0.163 8.645 8.370 0.212 0.015 0.543 87 Q N -0.841 119.075 119.800 0.193 0.000 2.443 87 Q HA -0.250 4.150 4.340 0.100 0.000 0.213 87 Q C -0.663 175.523 176.000 0.309 0.000 0.982 87 Q CA 2.457 58.376 55.803 0.194 0.000 0.894 87 Q CB 0.676 29.499 28.738 0.142 0.000 0.947 87 Q HN -0.391 8.006 8.270 0.211 0.000 0.480 88 F N -8.908 111.037 119.950 -0.008 0.000 3.181 88 F HA 0.538 5.166 4.527 -0.017 -0.111 0.418 88 F C -1.105 174.692 175.800 -0.004 0.000 1.117 88 F CA -3.924 54.075 58.000 -0.003 0.000 1.255 88 F CB -1.238 37.777 39.000 0.025 0.000 2.615 88 F HN -0.769 7.818 8.300 0.412 -0.040 0.640 89 E N 1.490 121.683 120.200 -0.012 0.000 2.236 89 E HA -0.411 4.016 4.350 -0.096 -0.134 0.205 89 E C -0.374 176.207 176.600 -0.032 0.000 1.028 89 E CA 3.241 59.584 56.400 -0.096 0.000 0.827 89 E CB 0.273 29.850 29.700 -0.206 0.000 0.735 89 E HN 0.472 8.835 8.360 0.005 0.000 0.470 90 Y N -4.149 116.037 120.300 -0.189 0.000 2.597 90 Y HA 0.024 4.450 4.550 -0.206 0.000 0.340 90 Y C -2.581 173.260 175.900 -0.098 0.000 1.097 90 Y CA -0.416 57.594 58.100 -0.150 0.000 1.037 90 Y CB 4.173 42.600 38.460 -0.055 0.000 1.305 90 Y HN -0.523 7.730 8.280 0.027 0.042 0.463 91 V N 3.879 123.459 119.914 -0.557 0.000 2.950 91 V HA 0.593 4.799 4.120 -0.132 -0.165 0.295 91 V C -2.526 173.259 176.094 -0.515 0.000 1.297 91 V CA -0.799 61.304 62.300 -0.328 0.000 0.962 91 V CB 3.020 34.778 31.823 -0.108 0.000 1.081 91 V HN 0.024 7.460 8.190 -1.256 0.000 0.432 92 M N 7.273 126.676 119.600 -0.329 0.000 2.833 92 M HA 0.329 4.594 4.480 -0.358 0.000 0.270 92 M C -3.032 173.147 176.300 -0.202 0.000 1.209 92 M CA -0.640 54.510 55.300 -0.250 0.000 0.826 92 M CB 4.396 37.022 32.600 0.043 0.000 1.657 92 M HN 0.577 8.736 8.290 -0.219 0.000 0.492 93 Y N -0.397 119.906 120.300 0.004 0.000 2.567 93 Y HA 0.790 5.449 4.550 -0.112 -0.176 0.333 93 Y C 0.940 176.885 175.900 0.076 0.000 1.106 93 Y CA -2.791 55.285 58.100 -0.041 0.000 1.157 93 Y CB 2.409 40.810 38.460 -0.099 0.000 1.277 93 Y HN -0.040 8.285 8.280 0.075 0.000 0.490 94 G N -0.635 108.306 108.800 0.235 0.000 2.578 94 G HA2 0.367 4.469 3.960 0.227 0.000 0.302 94 G HA3 0.367 4.555 3.960 0.285 -0.057 0.302 94 G C -2.365 172.600 174.900 0.109 0.000 1.243 94 G CA 0.188 45.419 45.100 0.217 0.000 0.843 94 G HN -0.118 8.274 8.290 0.171 0.000 0.486 95 K N 0.484 120.952 120.400 0.113 0.000 2.535 95 K HA 0.337 4.611 4.320 -0.076 0.000 0.250 95 K C -1.836 174.761 176.600 -0.005 0.000 0.948 95 K CA -1.034 55.224 56.287 -0.048 0.000 0.796 95 K CB 4.107 36.496 32.500 -0.185 0.000 1.216 95 K HN 0.380 8.758 8.250 0.213 0.000 0.432 96 V N 5.784 125.669 119.914 -0.048 0.000 2.607 96 V HA 0.382 4.798 4.120 0.207 -0.172 0.289 96 V C -0.323 175.730 176.094 -0.069 0.000 1.053 96 V CA -1.030 61.303 62.300 0.055 0.000 0.996 96 V CB 0.611 32.466 31.823 0.054 0.000 0.995 96 V HN -0.059 8.078 8.190 -0.089 0.000 0.476 97 Y N 6.409 126.745 120.300 0.060 0.000 2.332 97 Y HA 0.139 4.691 4.550 0.003 0.000 0.326 97 Y C -1.695 174.170 175.900 -0.059 0.000 0.978 97 Y CA -0.989 57.114 58.100 0.006 0.000 1.205 97 Y CB 1.489 39.957 38.460 0.013 0.000 1.131 97 Y HN 0.519 9.043 8.280 0.407 0.000 0.462 98 R N 2.872 123.407 120.500 0.060 0.000 2.594 98 R HA 0.210 4.499 4.340 -0.086 0.000 0.265 98 R C -1.003 175.289 176.300 -0.013 0.000 1.070 98 R CA -1.332 54.761 56.100 -0.010 0.000 0.909 98 R CB 2.550 32.861 30.300 0.019 0.000 1.243 98 R HN 0.085 8.385 8.270 0.050 0.000 0.455 99 I N 0.008 120.555 120.570 -0.037 0.000 3.394 99 I HA 0.281 4.443 4.170 -0.013 0.000 0.264 99 I C 0.254 176.374 176.117 0.004 0.000 1.184 99 I CA -1.015 60.273 61.300 -0.020 0.000 0.890 99 I CB 1.165 39.144 38.000 -0.034 0.000 1.619 99 I HN 0.164 8.330 8.210 -0.074 0.000 0.820 100 E N 0.015 120.221 120.200 0.010 0.000 2.463 100 E HA -0.216 4.157 4.350 0.037 0.000 0.201 100 E C -0.066 176.555 176.600 0.035 0.000 1.045 100 E CA 0.907 57.323 56.400 0.026 0.000 0.872 100 E CB 0.032 29.743 29.700 0.019 0.000 0.797 100 E HN 0.218 8.580 8.360 0.003 0.000 0.538 101 G N -0.191 108.622 108.800 0.023 0.000 2.475 101 G HA2 -0.315 3.658 3.960 0.022 0.000 0.209 101 G HA3 -0.315 3.664 3.960 0.033 0.000 0.209 101 G C -0.581 174.332 174.900 0.022 0.000 1.127 101 G CA -0.399 44.716 45.100 0.025 0.000 0.681 101 G HN -0.246 7.959 8.290 0.010 0.091 0.517 102 D N 0.966 121.378 120.400 0.021 0.000 2.424 102 D HA -0.091 4.623 4.640 0.021 -0.061 0.244 102 D C -0.658 175.650 176.300 0.012 0.000 1.134 102 D CA 0.606 54.617 54.000 0.018 0.000 0.881 102 D CB 0.497 41.307 40.800 0.016 0.000 1.191 102 D HN -0.122 8.191 8.370 0.023 0.070 0.445 103 E N 3.726 123.935 120.200 0.015 0.000 2.862 103 E HA 0.142 4.496 4.350 0.007 0.000 0.204 103 E C 0.374 176.983 176.600 0.015 0.000 0.966 103 E CA -0.335 56.072 56.400 0.012 0.000 1.257 103 E CB 1.131 30.838 29.700 0.012 0.000 1.053 103 E HN 0.194 8.565 8.360 0.019 0.000 0.487 104 T N -1.776 112.787 114.554 0.016 0.000 2.937 104 T HA -0.054 4.306 4.350 0.016 0.000 0.260 104 T C 0.701 175.408 174.700 0.012 0.000 1.051 104 T CA 2.151 64.260 62.100 0.015 0.000 1.141 104 T CB 1.182 70.060 68.868 0.017 0.000 0.879 104 T HN 0.169 8.808 8.240 0.016 -0.389 0.459 105 S N -2.655 113.052 115.700 0.011 0.000 1.291 105 S HA -0.178 4.296 4.470 0.007 0.000 0.252 105 S C -0.553 174.052 174.600 0.009 0.000 0.669 105 S CA 2.207 60.413 58.200 0.009 0.000 1.038 105 S CB -0.315 62.890 63.200 0.008 0.000 1.076 105 S HN -0.305 8.399 8.310 0.012 -0.387 0.489 106 T N -1.938 112.622 114.554 0.010 0.000 3.200 106 T HA 0.135 4.490 4.350 0.009 0.000 0.259 106 T C 0.424 175.131 174.700 0.011 0.000 0.855 106 T CA 1.483 63.589 62.100 0.010 0.000 0.865 106 T CB 0.866 69.739 68.868 0.009 0.000 1.270 106 T HN -0.502 7.677 8.240 0.011 0.068 0.563 107 E N 1.729 121.937 120.200 0.013 0.000 2.478 107 E HA -0.075 4.284 4.350 0.014 0.000 0.198 107 E C -0.176 176.434 176.600 0.017 0.000 1.046 107 E CA 0.005 56.414 56.400 0.015 0.000 0.870 107 E CB -0.274 29.436 29.700 0.016 0.000 0.818 107 E HN -0.495 7.873 8.360 0.013 0.000 0.527 108 A N -1.920 120.910 122.820 0.017 0.000 2.610 108 A HA -0.374 4.060 4.320 0.018 -0.104 0.299 108 A C -0.291 177.306 177.584 0.023 0.000 1.487 108 A CA 0.345 52.394 52.037 0.019 0.000 0.743 108 A CB -1.716 17.295 19.000 0.018 0.000 1.070 108 A HN -0.582 7.516 8.150 0.015 0.061 0.439 109 A N -1.576 121.258 122.820 0.023 0.000 1.910 109 A HA -0.284 4.051 4.320 0.025 0.000 0.339 109 A C 0.211 177.811 177.584 0.027 0.000 0.767 109 A CA 1.100 53.152 52.037 0.026 0.000 1.520 109 A CB -0.261 18.757 19.000 0.029 0.000 0.618 109 A HN -0.281 8.150 8.150 0.021 -0.268 0.216 110 T N -4.573 109.997 114.554 0.026 0.000 2.897 110 T HA -0.383 3.982 4.350 0.025 0.000 0.271 110 T C 0.161 174.875 174.700 0.023 0.000 1.084 110 T CA 2.086 64.201 62.100 0.025 0.000 1.123 110 T CB 0.281 69.163 68.868 0.024 0.000 0.865 110 T HN 0.119 8.374 8.240 0.025 0.000 0.496 111 R N -0.434 120.082 120.500 0.026 0.000 2.265 111 R HA 0.185 4.576 4.340 0.013 -0.042 0.328 111 R C -0.781 175.533 176.300 0.023 0.000 0.969 111 R CA -1.391 54.724 56.100 0.024 0.000 0.832 111 R CB 0.579 30.900 30.300 0.035 0.000 1.139 111 R HN -0.673 7.566 8.270 0.030 0.048 0.457 112 L N 6.172 127.400 121.223 0.008 0.000 2.540 112 L HA -0.026 4.325 4.340 0.019 0.000 0.276 112 L C -0.828 176.053 176.870 0.019 0.000 1.212 112 L CA 0.592 55.434 54.840 0.004 0.000 0.893 112 L CB 0.989 43.026 42.059 -0.037 0.000 1.138 112 L HN 0.304 8.529 8.230 -0.008 0.000 0.491 113 S N 6.049 121.776 115.700 0.046 0.000 2.681 113 S HA 0.614 5.284 4.470 0.094 -0.143 0.270 113 S C -0.988 173.669 174.600 0.096 0.000 1.209 113 S CA -0.121 58.135 58.200 0.094 0.000 0.988 113 S CB 1.452 64.738 63.200 0.144 0.000 1.006 113 S HN 0.078 8.413 8.310 0.041 0.000 0.558 114 A N -0.964 121.958 122.820 0.171 0.000 2.574 114 A HA 0.322 4.737 4.320 0.157 0.000 0.297 114 A C -2.784 175.038 177.584 0.395 0.000 1.062 114 A CA -0.355 51.800 52.037 0.196 0.000 0.686 114 A CB 3.185 22.244 19.000 0.098 0.000 1.285 114 A HN 0.600 8.794 8.150 0.213 0.083 0.403 115 Y N -1.019 119.338 120.300 0.095 0.000 2.409 115 Y HA 0.652 5.410 4.550 0.087 -0.156 0.343 115 Y C -1.243 174.773 175.900 0.193 0.000 0.973 115 Y CA -3.163 55.005 58.100 0.113 0.000 1.064 115 Y CB 3.404 41.914 38.460 0.084 0.000 1.207 115 Y HN -0.229 8.254 8.280 0.339 0.000 0.452 116 V N 1.325 121.441 119.914 0.337 0.000 2.760 116 V HA 0.608 5.150 4.120 0.386 -0.190 0.309 116 V C -1.133 175.187 176.094 0.376 0.000 1.077 116 V CA -1.532 60.965 62.300 0.330 0.000 0.910 116 V CB 3.679 35.612 31.823 0.183 0.000 1.008 116 V HN 0.581 8.924 8.190 0.256 0.000 0.424 117 S N 6.070 122.031 115.700 0.436 0.000 2.473 117 S HA 0.716 5.544 4.470 0.340 -0.154 0.307 117 S C -1.663 173.185 174.600 0.413 0.000 1.094 117 S CA -1.106 57.323 58.200 0.382 0.000 1.070 117 S CB 2.154 65.559 63.200 0.341 0.000 1.019 117 S HN 0.513 9.101 8.310 0.464 0.000 0.480 118 Y N 0.879 121.269 120.300 0.149 0.000 2.301 118 Y HA 0.446 5.184 4.550 0.137 -0.106 0.325 118 Y C -0.208 175.776 175.900 0.140 0.000 1.103 118 Y CA -1.581 56.604 58.100 0.142 0.000 1.182 118 Y CB 1.078 39.623 38.460 0.143 0.000 1.139 118 Y HN 0.798 9.068 8.280 0.169 0.111 0.443 119 G N 6.780 115.621 108.800 0.069 0.000 2.233 119 G HA2 -0.509 3.484 3.960 0.055 0.000 0.270 119 G HA3 -0.509 3.461 3.960 0.016 0.000 0.270 119 G C -0.103 174.764 174.900 -0.055 0.000 1.011 119 G CA 0.844 45.950 45.100 0.012 0.000 0.762 119 G HN 0.492 8.874 8.290 0.153 0.000 0.511 120 G N -3.282 105.485 108.800 -0.055 0.000 2.213 120 G HA2 -0.386 3.575 3.960 0.002 0.000 0.236 120 G HA3 -0.386 3.556 3.960 -0.029 0.000 0.236 120 G C -0.018 174.812 174.900 -0.116 0.000 0.991 120 G CA -0.247 44.826 45.100 -0.046 0.000 0.629 120 G HN -0.147 8.098 8.290 -0.013 0.037 0.517 121 L N -0.038 120.993 121.223 -0.320 0.000 2.479 121 L HA 0.145 4.418 4.340 -0.205 -0.055 0.249 121 L C -1.038 175.702 176.870 -0.216 0.000 1.178 121 L CA -0.762 53.825 54.840 -0.422 0.000 0.811 121 L CB 0.746 42.261 42.059 -0.908 0.000 1.187 121 L HN -0.303 7.483 8.230 -0.440 0.180 0.480 122 L N -1.790 119.468 121.223 0.058 0.000 2.424 122 L HA 0.824 5.508 4.340 0.296 -0.167 0.258 122 L C -1.825 175.239 176.870 0.323 0.000 0.995 122 L CA -0.638 54.337 54.840 0.225 0.000 0.821 122 L CB 4.888 46.995 42.059 0.080 0.000 1.383 122 L HN 0.282 8.541 8.230 0.047 0.000 0.410 123 M N 0.077 119.815 119.600 0.230 0.000 2.593 123 M HA 0.623 5.305 4.480 0.079 -0.155 0.290 123 M C -1.826 174.476 176.300 0.004 0.000 1.244 123 M CA -0.746 54.615 55.300 0.101 0.000 0.857 123 M CB 5.379 38.013 32.600 0.057 0.000 1.738 123 M HN 0.810 9.234 8.290 0.224 0.000 0.461 124 R N 0.338 120.802 120.500 -0.059 0.000 2.515 124 R HA 0.690 5.059 4.340 -0.188 -0.142 0.291 124 R C -2.759 173.522 176.300 -0.032 0.000 1.046 124 R CA -0.325 55.672 56.100 -0.170 0.000 0.914 124 R CB 3.691 33.775 30.300 -0.360 0.000 1.191 124 R HN 0.554 8.811 8.270 -0.023 0.000 0.435 125 L N 3.735 124.985 121.223 0.046 0.000 2.424 125 L HA 0.954 5.512 4.340 0.090 -0.164 0.258 125 L C -2.569 174.360 176.870 0.098 0.000 0.995 125 L CA -1.390 53.500 54.840 0.084 0.000 0.821 125 L CB 4.902 47.010 42.059 0.083 0.000 1.383 125 L HN 0.932 9.220 8.230 0.096 0.000 0.410 126 Q N 0.584 120.440 119.800 0.093 0.000 2.379 126 Q HA 0.852 5.418 4.340 0.066 -0.186 0.278 126 Q C -1.363 174.676 176.000 0.064 0.000 1.068 126 Q CA -1.662 54.187 55.803 0.075 0.000 0.816 126 Q CB 5.273 34.058 28.738 0.077 0.000 1.387 126 Q HN 0.662 8.997 8.270 0.108 0.000 0.413 127 G N -0.507 108.311 108.800 0.030 0.000 2.523 127 G HA2 0.062 4.045 3.960 0.040 0.000 0.291 127 G HA3 0.062 4.025 3.960 0.005 0.000 0.291 127 G C -3.430 171.459 174.900 -0.019 0.000 1.450 127 G CA 0.440 45.549 45.100 0.015 0.000 0.790 127 G HN 0.306 8.606 8.290 0.017 0.000 0.496 128 D N -1.714 118.673 120.400 -0.022 0.000 2.478 128 D HA -0.159 4.684 4.640 -0.010 -0.208 0.234 128 D C 1.268 177.523 176.300 -0.074 0.000 1.154 128 D CA 0.813 54.795 54.000 -0.031 0.000 0.874 128 D CB 1.781 42.565 40.800 -0.025 0.000 1.198 128 D HN 0.054 8.419 8.370 -0.008 0.000 0.455 129 A N 5.014 127.806 122.820 -0.047 0.000 1.883 129 A HA -0.437 3.795 4.320 -0.147 0.000 0.217 129 A C 1.277 178.714 177.584 -0.245 0.000 1.186 129 A CA 3.717 55.701 52.037 -0.089 0.000 0.624 129 A CB -0.163 18.881 19.000 0.074 0.000 0.822 129 A HN 0.736 8.882 8.150 -0.006 0.000 0.444 130 N N -2.329 116.337 118.700 -0.056 0.000 2.142 130 N HA -0.310 4.437 4.740 0.012 0.000 0.186 130 N C 1.811 177.285 175.510 -0.060 0.000 1.023 130 N CA 2.735 55.782 53.050 -0.004 0.000 0.852 130 N CB 0.029 38.583 38.487 0.112 0.000 0.998 130 N HN -0.585 7.925 8.380 0.013 -0.123 0.424 131 N N 0.581 119.207 118.700 -0.124 0.000 2.142 131 N HA -0.283 4.323 4.740 -0.224 0.000 0.186 131 N C 2.011 177.344 175.510 -0.296 0.000 1.023 131 N CA 2.504 55.435 53.050 -0.198 0.000 0.852 131 N CB 0.002 38.374 38.487 -0.191 0.000 0.998 131 N HN -0.326 8.248 8.380 -0.103 -0.256 0.424 132 L N -2.823 118.217 121.223 -0.305 0.000 2.265 132 L HA -0.268 3.823 4.340 -0.415 0.000 0.215 132 L C -0.466 176.127 176.870 -0.462 0.000 1.117 132 L CA 1.213 55.826 54.840 -0.379 0.000 0.782 132 L CB 0.280 42.187 42.059 -0.255 0.000 0.914 132 L HN 0.203 8.286 8.230 -0.245 0.000 0.441 133 H N -3.315 115.389 119.070 -0.611 0.000 2.741 133 H HA -0.297 3.968 4.556 -0.562 -0.046 0.305 133 H C -1.255 173.821 175.328 -0.419 0.000 1.169 133 H CA 1.325 57.068 56.048 -0.510 0.000 1.144 133 H CB -2.007 27.548 29.762 -0.344 0.000 1.397 133 H HN -0.497 7.390 8.280 -0.392 0.158 0.409 134 G N -2.911 105.571 108.800 -0.530 0.000 4.973 134 G HA2 0.131 4.001 3.960 -0.151 0.000 0.211 134 G HA3 0.131 3.977 3.960 -0.190 0.000 0.211 134 G C -1.241 173.530 174.900 -0.215 0.000 0.784 134 G CA -0.651 44.290 45.100 -0.264 0.000 0.657 134 G HN -0.331 7.475 8.290 -0.787 0.012 0.480 135 F N -1.320 118.579 119.950 -0.085 0.000 2.161 135 F HA -0.269 4.228 4.527 -0.050 0.000 0.300 135 F C 0.283 176.054 175.800 -0.049 0.000 1.089 135 F CA 0.981 58.942 58.000 -0.064 0.000 1.282 135 F CB -0.167 38.786 39.000 -0.079 0.000 1.010 135 F HN -0.310 7.691 8.300 -0.498 0.000 0.485 136 E N -1.842 118.454 120.200 0.160 0.000 2.349 136 E HA 0.099 4.492 4.350 0.072 0.000 0.262 136 E C 1.364 177.990 176.600 0.044 0.000 1.088 136 E CA -0.347 56.102 56.400 0.082 0.000 0.899 136 E CB 0.867 30.605 29.700 0.063 0.000 1.044 136 E HN -0.282 8.152 8.360 0.169 0.027 0.420 137 V N -2.846 117.081 119.914 0.022 0.000 3.444 137 V HA -0.182 3.936 4.120 -0.003 0.000 0.271 137 V C -0.756 175.344 176.094 0.010 0.000 1.188 137 V CA 1.544 63.841 62.300 -0.005 0.000 1.168 137 V CB -0.108 31.690 31.823 -0.042 0.000 0.810 137 V HN 0.369 8.569 8.190 0.017 0.000 0.500 138 D N -3.718 116.709 120.400 0.045 0.000 2.539 138 D HA 0.132 4.834 4.640 0.103 0.000 0.232 138 D C -0.204 176.188 176.300 0.154 0.000 1.256 138 D CA -0.056 54.001 54.000 0.096 0.000 0.810 138 D CB 0.782 41.624 40.800 0.070 0.000 1.090 138 D HN 0.075 8.388 8.370 0.040 0.080 0.519 139 S N 1.191 116.946 115.700 0.092 0.000 2.324 139 S HA -0.166 4.290 4.470 -0.024 0.000 0.210 139 S C 0.808 175.496 174.600 0.147 0.000 1.027 139 S CA 3.534 61.767 58.200 0.056 0.000 0.945 139 S CB 1.247 64.447 63.200 0.001 0.000 0.908 139 S HN -0.602 7.748 8.310 0.067 0.000 0.496 140 R N -0.220 120.339 120.500 0.098 0.000 2.325 140 R HA 0.003 4.546 4.340 0.131 -0.123 0.214 140 R C 0.777 177.150 176.300 0.122 0.000 0.961 140 R CA 1.313 57.472 56.100 0.099 0.000 1.086 140 R CB -0.538 29.774 30.300 0.020 0.000 1.037 140 R HN 0.210 8.511 8.270 0.051 0.000 0.493 141 V N -5.842 114.175 119.914 0.171 0.000 2.490 141 V HA -0.188 4.002 4.120 0.117 0.000 0.250 141 V C -0.726 175.465 176.094 0.162 0.000 1.061 141 V CA 1.509 63.898 62.300 0.148 0.000 1.064 141 V CB -0.226 31.658 31.823 0.101 0.000 0.670 141 V HN -0.545 7.683 8.190 0.207 0.086 0.461 142 Y N 0.205 120.556 120.300 0.085 0.000 2.587 142 Y HA -0.152 4.463 4.550 0.108 0.000 0.344 142 Y C -0.996 174.917 175.900 0.023 0.000 1.061 142 Y CA 1.675 59.816 58.100 0.068 0.000 1.370 142 Y CB -1.565 36.921 38.460 0.044 0.000 1.163 142 Y HN -0.519 8.082 8.280 0.574 0.023 0.527 143 L N 4.352 125.625 121.223 0.084 0.000 2.482 143 L HA 0.591 4.978 4.340 0.080 0.000 0.263 143 L C -2.660 174.229 176.870 0.033 0.000 0.957 143 L CA -0.559 54.306 54.840 0.043 0.000 0.836 143 L CB 4.475 46.504 42.059 -0.050 0.000 1.324 143 L HN -0.331 7.901 8.230 0.002 0.000 0.406 144 L N 3.544 124.817 121.223 0.084 0.000 2.518 144 L HA 0.740 5.284 4.340 0.102 -0.143 0.257 144 L C -2.730 174.223 176.870 0.138 0.000 0.980 144 L CA -0.444 54.469 54.840 0.122 0.000 0.837 144 L CB 4.718 46.868 42.059 0.151 0.000 1.410 144 L HN 0.607 8.897 8.230 0.100 0.000 0.410 145 M N 0.326 120.007 119.600 0.134 0.000 2.575 145 M HA 0.735 5.407 4.480 0.087 -0.139 0.284 145 M C -1.906 174.392 176.300 -0.004 0.000 1.253 145 M CA -0.852 54.488 55.300 0.067 0.000 0.861 145 M CB 5.248 37.878 32.600 0.049 0.000 1.733 145 M HN 0.832 9.208 8.290 0.144 0.000 0.462 146 K N -1.731 118.602 120.400 -0.113 0.000 2.571 146 K HA 0.585 4.771 4.320 -0.223 0.000 0.289 146 K C -1.860 174.546 176.600 -0.323 0.000 1.028 146 K CA -1.570 54.612 56.287 -0.176 0.000 0.895 146 K CB 3.466 35.952 32.500 -0.024 0.000 1.534 146 K HN 0.936 9.122 8.250 -0.106 0.000 0.421 147 K N -1.548 118.691 120.400 -0.270 0.000 2.344 147 K HA -0.136 4.049 4.320 -0.225 0.000 0.260 147 K C 0.607 177.199 176.600 -0.013 0.000 0.988 147 K CA 0.911 57.104 56.287 -0.157 0.000 0.909 147 K CB 0.233 32.684 32.500 -0.081 0.000 0.968 147 K HN 0.372 8.504 8.250 -0.197 0.000 0.505 148 L N -3.203 118.069 121.223 0.082 0.000 2.492 148 L HA -0.030 4.363 4.340 0.090 0.000 0.280 148 L C -0.394 176.525 176.870 0.082 0.000 1.240 148 L CA 1.117 56.022 54.840 0.109 0.000 0.831 148 L CB -0.024 42.143 42.059 0.180 0.000 1.100 148 L HN -0.574 7.727 8.230 0.117 0.000 0.505 149 A N 1.432 124.291 122.820 0.066 0.000 2.410 149 A HA 0.132 4.498 4.320 0.077 0.000 0.289 149 A C -1.561 176.068 177.584 0.074 0.000 1.200 149 A CA -0.529 51.540 52.037 0.055 0.000 0.751 149 A CB 0.918 19.919 19.000 0.001 0.000 1.161 149 A HN -0.170 8.004 8.150 0.040 0.000 0.459 150 F N 0.000 119.945 119.950 -0.009 0.000 2.286 150 F HA 0.000 4.516 4.527 -0.018 0.000 0.279 150 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 150 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 150 F HN 0.000 8.427 8.300 0.212 0.000 0.574