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 2kcz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGETVVRDAV TIGKPAEQLY AVWRDLPGLP LLMTHLRSVE VLDDKRSRWT DATA SEQUENCE VEAPAPLGAV SWEAELTADE PGKRIAWRSL PGARIENSGE VLFRPAPGAR DATA SEQUENCE GTEVVVRLTY RPPGGSAGAV IARMFNQEPS QQLRDDLMRF KREQELGLEH DATA SEQUENCE HHHHH 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 4.476 4.480 -0.006 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 G N 0.433 109.218 108.800 -0.025 0.000 4.867 2 G HA2 0.122 4.059 3.960 -0.039 0.000 0.258 2 G HA3 0.122 4.058 3.960 -0.041 0.000 0.258 2 G C -1.419 173.438 174.900 -0.072 0.000 0.999 2 G CA 0.039 45.114 45.100 -0.042 0.000 0.797 2 G HN -0.267 8.010 8.290 -0.022 0.000 0.505 3 E N 2.195 122.359 120.200 -0.060 0.000 2.292 3 E HA 0.149 4.598 4.350 -0.113 -0.167 0.265 3 E C -0.159 176.372 176.600 -0.115 0.000 1.093 3 E CA 0.129 56.480 56.400 -0.082 0.000 0.922 3 E CB -0.212 29.470 29.700 -0.030 0.000 1.001 3 E HN -0.170 8.167 8.360 -0.038 0.000 0.444 4 T N 8.203 122.623 114.554 -0.223 0.000 2.797 4 T HA 0.232 4.508 4.350 -0.124 0.000 0.279 4 T C -1.327 173.242 174.700 -0.219 0.000 0.991 4 T CA -0.284 61.689 62.100 -0.212 0.000 0.979 4 T CB 2.125 70.848 68.868 -0.241 0.000 0.943 4 T HN 0.455 8.493 8.240 -0.336 0.000 0.444 5 V N 8.286 128.151 119.914 -0.082 0.000 2.322 5 V HA 0.269 4.542 4.120 0.048 -0.124 0.258 5 V C -1.213 174.895 176.094 0.024 0.000 1.074 5 V CA -0.985 61.317 62.300 0.003 0.000 0.909 5 V CB 0.489 32.328 31.823 0.027 0.000 1.090 5 V HN 0.429 8.582 8.190 -0.063 0.000 0.486 6 V N 10.602 130.568 119.914 0.087 0.000 2.465 6 V HA 0.130 4.282 4.120 0.052 0.000 0.279 6 V C -1.817 174.345 176.094 0.113 0.000 1.045 6 V CA -0.727 61.640 62.300 0.111 0.000 0.938 6 V CB 1.442 33.388 31.823 0.205 0.000 0.986 6 V HN 0.421 8.707 8.190 0.161 0.000 0.467 7 R N 4.893 125.432 120.500 0.065 0.000 2.337 7 R HA 0.878 5.500 4.340 0.050 -0.252 0.319 7 R C -1.002 175.322 176.300 0.040 0.000 0.954 7 R CA -1.749 54.378 56.100 0.045 0.000 0.840 7 R CB 1.193 31.506 30.300 0.022 0.000 1.164 7 R HN 0.349 8.650 8.270 0.051 0.000 0.472 8 D N 3.308 123.731 120.400 0.039 0.000 2.665 8 D HA 0.194 4.853 4.640 0.031 0.000 0.287 8 D C -2.613 173.708 176.300 0.034 0.000 1.266 8 D CA -0.796 53.226 54.000 0.037 0.000 0.830 8 D CB 4.131 44.959 40.800 0.047 0.000 1.356 8 D HN 0.116 8.509 8.370 0.039 0.000 0.437 9 A N -0.075 122.771 122.820 0.044 0.000 2.398 9 A HA 0.883 5.445 4.320 0.058 -0.207 0.301 9 A C -1.854 175.778 177.584 0.081 0.000 1.041 9 A CA -1.443 50.628 52.037 0.057 0.000 0.711 9 A CB 2.606 21.632 19.000 0.044 0.000 1.240 9 A HN -0.015 8.162 8.150 0.044 0.000 0.420 10 V N -2.234 117.752 119.914 0.120 0.000 2.667 10 V HA 0.500 4.681 4.120 0.101 0.000 0.308 10 V C -1.139 175.030 176.094 0.126 0.000 1.048 10 V CA -2.304 60.076 62.300 0.133 0.000 0.928 10 V CB 2.777 34.723 31.823 0.205 0.000 1.004 10 V HN -0.347 7.926 8.190 0.138 0.000 0.444 11 T N 6.133 120.740 114.554 0.089 0.000 2.756 11 T HA 0.537 5.165 4.350 0.098 -0.219 0.290 11 T C -1.054 173.677 174.700 0.052 0.000 0.985 11 T CA -0.068 62.078 62.100 0.075 0.000 0.955 11 T CB 0.523 69.423 68.868 0.054 0.000 0.930 11 T HN 0.211 8.496 8.240 0.074 0.000 0.451 12 I N 4.757 125.359 120.570 0.054 0.000 2.785 12 I HA 0.286 4.457 4.170 0.001 0.000 0.302 12 I C 0.342 176.465 176.117 0.010 0.000 1.069 12 I CA -1.874 59.436 61.300 0.016 0.000 1.045 12 I CB 3.679 41.676 38.000 -0.005 0.000 1.236 12 I HN -0.237 8.022 8.210 0.082 0.000 0.429 13 G N 3.929 112.723 108.800 -0.010 0.000 3.353 13 G HA2 -0.114 3.841 3.960 -0.008 0.000 0.247 13 G HA3 -0.114 3.833 3.960 -0.022 0.000 0.247 13 G C -0.743 174.140 174.900 -0.028 0.000 1.025 13 G CA 0.183 45.273 45.100 -0.016 0.000 1.863 13 G HN 0.387 8.666 8.290 -0.019 0.000 0.635 14 K N 0.313 120.699 120.400 -0.023 0.000 2.422 14 K HA 0.279 4.565 4.320 -0.056 0.000 0.251 14 K C -2.282 174.287 176.600 -0.052 0.000 0.933 14 K CA -3.220 53.041 56.287 -0.044 0.000 0.798 14 K CB 2.001 34.475 32.500 -0.044 0.000 1.238 14 K HN -0.463 7.684 8.250 -0.005 0.100 0.428 15 P HA -0.168 4.215 4.420 -0.061 0.000 0.213 15 P C -0.262 176.943 177.300 -0.159 0.000 1.170 15 P CA 2.285 65.331 63.100 -0.090 0.000 0.902 15 P CB 0.728 32.372 31.700 -0.094 0.000 0.789 16 A N -7.677 114.981 122.820 -0.270 0.000 3.137 16 A HA -0.095 3.692 4.320 -0.887 0.000 0.192 16 A C 0.532 177.788 177.584 -0.547 0.000 1.546 16 A CA 1.234 52.838 52.037 -0.722 0.000 1.366 16 A CB -0.539 17.987 19.000 -0.790 0.000 1.113 16 A HN -0.291 7.743 8.150 -0.193 0.000 0.391 17 E N 0.770 120.854 120.200 -0.193 0.000 2.086 17 E HA -0.507 4.027 4.350 0.308 0.000 0.200 17 E C 1.580 178.040 176.600 -0.233 0.000 1.012 17 E CA 3.346 59.738 56.400 -0.014 0.000 0.812 17 E CB -0.291 29.436 29.700 0.045 0.000 0.743 17 E HN 0.517 8.777 8.360 -0.167 0.000 0.453 18 Q N -4.962 114.752 119.800 -0.143 0.000 2.432 18 Q HA -0.180 4.059 4.340 -0.168 0.000 0.205 18 Q C 0.945 176.901 176.000 -0.075 0.000 0.945 18 Q CA 1.389 57.120 55.803 -0.120 0.000 0.924 18 Q CB 0.024 28.734 28.738 -0.046 0.000 1.016 18 Q HN 0.173 8.364 8.270 -0.111 0.012 0.503 19 L N -2.430 118.786 121.223 -0.012 0.000 2.068 19 L HA -0.199 4.218 4.340 0.128 0.000 0.204 19 L C 2.497 179.612 176.870 0.408 0.000 1.076 19 L CA 2.404 57.363 54.840 0.199 0.000 0.753 19 L CB 0.394 42.654 42.059 0.336 0.000 0.910 19 L HN -0.449 7.534 8.230 -0.095 0.191 0.439 20 Y N -3.448 117.142 120.300 0.484 0.000 2.439 20 Y HA -0.261 4.689 4.550 0.667 0.000 0.292 20 Y C 0.750 176.936 175.900 0.477 0.000 1.130 20 Y CA 1.255 59.710 58.100 0.592 0.000 1.254 20 Y CB -1.245 37.604 38.460 0.649 0.000 1.000 20 Y HN -0.488 8.129 8.280 0.562 0.000 0.554 21 A N -0.646 121.992 122.820 -0.302 0.000 2.239 21 A HA -0.128 4.079 4.320 -0.188 0.000 0.209 21 A C 1.020 178.613 177.584 0.015 0.000 1.171 21 A CA 0.986 52.881 52.037 -0.236 0.000 0.768 21 A CB -1.264 17.514 19.000 -0.370 0.000 0.790 21 A HN -0.289 7.483 8.150 -0.449 0.108 0.478 22 V N -2.032 117.929 119.914 0.077 0.000 2.660 22 V HA -0.349 3.733 4.120 -0.065 0.000 0.257 22 V C 0.432 176.495 176.094 -0.052 0.000 1.088 22 V CA 2.309 64.595 62.300 -0.024 0.000 1.106 22 V CB -0.036 31.757 31.823 -0.050 0.000 0.686 22 V HN -0.786 7.286 8.190 0.147 0.207 0.481 23 W N -3.680 117.659 121.300 0.065 0.000 2.937 23 W HA -0.132 4.546 4.660 0.029 0.000 0.245 23 W C 0.013 176.530 176.519 -0.003 0.000 1.306 23 W CA 1.107 58.471 57.345 0.030 0.000 1.470 23 W CB -0.073 29.403 29.460 0.028 0.000 1.132 23 W HN -0.936 7.443 8.180 0.409 0.047 0.675 24 R N -2.573 118.018 120.500 0.152 0.000 3.055 24 R HA 0.186 4.564 4.340 0.065 0.000 0.231 24 R C -1.472 174.838 176.300 0.017 0.000 1.443 24 R CA -1.472 54.661 56.100 0.054 0.000 1.063 24 R CB 2.485 32.781 30.300 -0.007 0.000 1.514 24 R HN -0.281 7.858 8.270 0.129 0.209 0.510 25 D N -0.352 120.048 120.400 0.000 0.000 2.538 25 D HA 0.031 4.711 4.640 0.067 0.000 0.234 25 D C -0.460 175.910 176.300 0.117 0.000 1.191 25 D CA -0.628 53.419 54.000 0.078 0.000 0.828 25 D CB -0.309 40.598 40.800 0.179 0.000 0.981 25 D HN 0.244 8.585 8.370 -0.049 0.000 0.490 26 L N -3.009 118.227 121.223 0.021 0.000 3.291 26 L HA -0.323 3.995 4.340 -0.038 0.000 0.659 26 L C -2.734 174.128 176.870 -0.014 0.000 1.042 26 L CA -0.436 54.417 54.840 0.022 0.000 1.256 26 L CB -1.255 40.855 42.059 0.084 0.000 1.596 26 L HN -0.353 7.756 8.230 -0.009 0.116 0.819 27 P HA 0.146 4.095 4.420 -0.786 0.000 0.278 27 P C -0.329 176.843 177.300 -0.214 0.000 1.266 27 P CA -0.867 62.010 63.100 -0.372 0.000 0.807 27 P CB 1.121 32.633 31.700 -0.314 0.000 1.094 28 G N -2.145 106.508 108.800 -0.246 0.000 4.370 28 G HA2 0.186 3.972 3.960 -0.290 0.000 0.295 28 G HA3 0.186 4.035 3.960 -0.311 -0.075 0.295 28 G C -1.448 173.267 174.900 -0.308 0.000 1.312 28 G CA 0.251 45.179 45.100 -0.286 0.000 0.845 28 G HN -0.089 8.020 8.290 -0.303 0.000 0.531 29 L N -1.807 119.294 121.223 -0.204 0.000 2.502 29 L HA 0.594 4.839 4.340 -0.159 0.000 0.247 29 L C -1.938 174.885 176.870 -0.079 0.000 1.180 29 L CA -3.742 51.014 54.840 -0.141 0.000 0.956 29 L CB 0.140 42.131 42.059 -0.113 0.000 1.282 29 L HN -0.508 7.615 8.230 -0.178 0.000 0.470 30 P HA 0.093 4.504 4.420 -0.016 0.000 0.242 30 P C -0.774 176.525 177.300 -0.001 0.000 1.197 30 P CA 0.536 63.623 63.100 -0.023 0.000 0.765 30 P CB 0.071 31.764 31.700 -0.012 0.000 0.936 31 L N -3.536 117.683 121.223 -0.006 0.000 2.209 31 L HA -0.084 4.265 4.340 0.015 0.000 0.207 31 L C 0.217 177.094 176.870 0.013 0.000 1.094 31 L CA 1.194 56.038 54.840 0.008 0.000 0.790 31 L CB -0.022 42.041 42.059 0.006 0.000 0.932 31 L HN -0.539 7.567 8.230 -0.023 0.110 0.447 32 L N -1.672 119.555 121.223 0.008 0.000 2.512 32 L HA 0.127 4.484 4.340 0.027 0.000 0.247 32 L C -1.098 175.791 176.870 0.030 0.000 1.204 32 L CA -0.625 54.228 54.840 0.021 0.000 1.153 32 L CB -2.522 39.547 42.059 0.017 0.000 1.415 32 L HN -0.750 7.478 8.230 -0.004 0.000 0.406 33 M N -1.192 118.427 119.600 0.031 0.000 2.622 33 M HA 0.201 4.705 4.480 0.040 0.000 0.276 33 M C -0.754 175.559 176.300 0.022 0.000 1.265 33 M CA -0.451 54.867 55.300 0.031 0.000 0.850 33 M CB 2.952 35.568 32.600 0.027 0.000 1.720 33 M HN -0.582 7.678 8.290 0.029 0.048 0.465 34 T N -2.649 111.903 114.554 -0.002 0.000 0.541 34 T HA -0.328 3.935 4.350 -0.145 0.000 0.774 34 T C -0.496 174.216 174.700 0.020 0.000 0.992 34 T CA 1.397 63.456 62.100 -0.068 0.000 4.077 34 T CB -0.271 68.556 68.868 -0.068 0.000 2.303 34 T HN 0.140 8.381 8.240 0.001 0.000 0.398 35 H N 1.213 120.292 119.070 0.015 0.000 2.437 35 H HA -0.141 4.423 4.556 0.014 0.000 0.338 35 H C 0.645 175.981 175.328 0.013 0.000 1.495 35 H CA -0.053 56.002 56.048 0.013 0.000 1.453 35 H CB 0.532 30.300 29.762 0.011 0.000 1.707 35 H HN 0.030 8.208 8.280 -0.169 0.000 0.655 36 L N -3.000 118.318 121.223 0.158 0.000 4.140 36 L HA -0.210 4.165 4.340 0.059 0.000 0.406 36 L C -1.489 175.418 176.870 0.061 0.000 1.175 36 L CA 0.423 55.312 54.840 0.081 0.000 0.939 36 L CB -0.750 41.351 42.059 0.071 0.000 2.105 36 L HN 0.287 8.610 8.230 0.154 0.000 0.803 37 R N -0.417 120.123 120.500 0.066 0.000 2.229 37 R HA 0.202 4.569 4.340 0.044 0.000 0.328 37 R C -0.643 175.680 176.300 0.038 0.000 1.009 37 R CA -0.241 55.889 56.100 0.051 0.000 0.864 37 R CB 0.238 30.572 30.300 0.058 0.000 1.085 37 R HN -0.182 8.108 8.270 0.083 0.030 0.453 38 S N 2.719 118.439 115.700 0.033 0.000 2.441 38 S HA -0.072 4.414 4.470 0.026 0.000 0.224 38 S C 0.261 174.882 174.600 0.035 0.000 1.043 38 S CA 0.945 59.163 58.200 0.030 0.000 0.948 38 S CB 1.016 64.232 63.200 0.026 0.000 0.810 38 S HN 0.377 8.706 8.310 0.032 0.000 0.504 39 V N 3.010 122.945 119.914 0.035 0.000 2.229 39 V HA -0.053 4.096 4.120 0.049 0.000 0.245 39 V C -0.620 175.500 176.094 0.043 0.000 1.243 39 V CA -0.094 62.230 62.300 0.040 0.000 1.176 39 V CB -0.773 31.067 31.823 0.028 0.000 1.323 39 V HN -0.369 7.840 8.190 0.032 0.000 0.499 40 E N 7.976 128.207 120.200 0.051 0.000 2.545 40 E HA -0.023 4.357 4.350 0.050 0.000 0.271 40 E C -1.438 175.203 176.600 0.068 0.000 1.508 40 E CA -0.947 55.485 56.400 0.054 0.000 1.774 40 E CB -2.088 27.640 29.700 0.048 0.000 1.460 40 E HN -0.023 8.337 8.360 0.052 0.031 0.449 41 V N 0.670 120.623 119.914 0.064 0.000 2.409 41 V HA 0.053 4.237 4.120 0.107 0.000 0.291 41 V C -0.340 175.776 176.094 0.038 0.000 1.020 41 V CA -0.242 62.104 62.300 0.077 0.000 0.848 41 V CB 0.871 32.748 31.823 0.090 0.000 0.990 41 V HN -0.172 7.945 8.190 0.049 0.102 0.430 42 L N 2.090 123.340 121.223 0.046 0.000 2.758 42 L HA 0.624 4.958 4.340 -0.010 0.000 0.234 42 L C 0.666 177.541 176.870 0.008 0.000 1.049 42 L CA 0.027 54.878 54.840 0.019 0.000 0.908 42 L CB 2.016 44.100 42.059 0.043 0.000 1.362 42 L HN 0.077 8.351 8.230 0.074 0.000 0.499 43 D N -1.191 119.238 120.400 0.048 0.000 2.653 43 D HA -0.519 4.185 4.640 0.107 0.000 0.184 43 D C 1.108 177.435 176.300 0.044 0.000 0.993 43 D CA 2.396 56.428 54.000 0.054 0.000 1.027 43 D CB -0.677 40.118 40.800 -0.008 0.000 1.089 43 D HN 0.154 8.569 8.370 0.075 0.000 0.447 44 D N -0.539 119.884 120.400 0.039 0.000 2.177 44 D HA -0.323 4.353 4.640 0.059 0.000 0.189 44 D C 0.525 176.856 176.300 0.051 0.000 1.002 44 D CA 2.821 56.855 54.000 0.056 0.000 0.845 44 D CB 0.210 41.054 40.800 0.074 0.000 0.960 44 D HN 0.336 8.575 8.370 0.034 0.151 0.447 45 K N -1.481 118.930 120.400 0.018 0.000 2.576 45 K HA 0.078 4.374 4.320 -0.041 0.000 0.209 45 K C -1.158 175.450 176.600 0.012 0.000 1.049 45 K CA -1.539 54.730 56.287 -0.031 0.000 1.140 45 K CB -1.021 31.416 32.500 -0.106 0.000 0.871 45 K HN 0.153 8.421 8.250 0.030 0.000 0.479 46 R N -3.779 116.752 120.500 0.051 0.000 4.032 46 R HA -0.263 4.144 4.340 0.113 0.000 0.424 46 R C -1.232 175.124 176.300 0.094 0.000 0.241 46 R CA 0.994 57.146 56.100 0.086 0.000 1.347 46 R CB -0.810 29.536 30.300 0.076 0.000 1.148 46 R HN -0.351 7.774 8.270 0.054 0.178 0.489 47 S N -1.621 114.153 115.700 0.125 0.000 2.323 47 S HA 0.074 4.774 4.470 0.088 -0.177 0.233 47 S C -0.869 173.792 174.600 0.102 0.000 0.898 47 S CA -0.172 58.099 58.200 0.119 0.000 1.321 47 S CB 1.951 65.239 63.200 0.147 0.000 0.921 47 S HN 0.280 8.675 8.310 0.142 0.000 0.398 48 R N -0.293 120.274 120.500 0.112 0.000 2.080 48 R HA -0.201 3.978 4.340 -0.268 0.000 0.362 48 R C -0.033 176.260 176.300 -0.011 0.000 1.156 48 R CA 0.581 56.636 56.100 -0.075 0.000 0.964 48 R CB -1.973 28.265 30.300 -0.105 0.000 2.865 48 R HN 0.265 8.647 8.270 0.187 0.000 0.490 49 W N 1.321 122.628 121.300 0.012 0.000 1.564 49 W HA 0.255 4.919 4.660 0.007 0.000 0.480 49 W C -1.149 175.375 176.519 0.008 0.000 0.699 49 W CA -2.237 55.112 57.345 0.007 0.000 1.985 49 W CB -1.150 28.311 29.460 0.002 0.000 1.738 49 W HN 0.316 8.297 8.180 -0.333 0.000 0.218 50 T N 3.247 117.806 114.554 0.009 0.000 2.904 50 T HA -0.121 4.197 4.350 -0.053 0.000 0.243 50 T C 1.489 176.213 174.700 0.041 0.000 1.024 50 T CA 0.639 62.727 62.100 -0.020 0.000 1.158 50 T CB 1.298 70.134 68.868 -0.054 0.000 0.867 50 T HN 0.277 8.473 8.240 0.021 0.057 0.429 51 V N -3.229 116.714 119.914 0.048 0.000 0.421 51 V HA -0.458 3.690 4.120 0.048 0.000 0.092 51 V C -0.146 175.963 176.094 0.026 0.000 2.633 51 V CA 3.291 65.620 62.300 0.048 0.000 3.758 51 V CB -1.891 29.972 31.823 0.065 0.000 1.024 51 V HN 0.487 8.703 8.190 0.044 0.000 1.077 52 E N -1.128 119.083 120.200 0.019 0.000 2.122 52 E HA -0.073 4.283 4.350 0.011 0.000 0.190 52 E C 0.069 176.668 176.600 -0.001 0.000 0.977 52 E CA 0.239 56.645 56.400 0.009 0.000 0.820 52 E CB 0.678 30.384 29.700 0.008 0.000 0.770 52 E HN -0.129 8.105 8.360 0.021 0.138 0.462 53 A N 1.799 124.615 122.820 -0.008 0.000 2.531 53 A HA -0.019 4.291 4.320 -0.017 0.000 0.236 53 A C -1.688 175.888 177.584 -0.014 0.000 1.062 53 A CA -1.302 50.726 52.037 -0.016 0.000 0.760 53 A CB -0.286 18.699 19.000 -0.026 0.000 0.995 53 A HN -0.743 7.402 8.150 -0.008 0.000 0.501 54 P HA -0.059 4.352 4.420 -0.015 0.000 0.276 54 P C -1.275 176.012 177.300 -0.021 0.000 1.243 54 P CA 0.437 63.527 63.100 -0.018 0.000 0.768 54 P CB 0.258 31.947 31.700 -0.019 0.000 0.856 55 A N 4.045 126.854 122.820 -0.018 0.000 2.435 55 A HA -0.203 4.107 4.320 -0.017 0.000 0.686 55 A C -0.796 176.778 177.584 -0.017 0.000 0.138 55 A CA -0.149 51.876 52.037 -0.019 0.000 0.025 55 A CB -1.097 17.888 19.000 -0.026 0.000 3.974 55 A HN -0.009 8.131 8.150 -0.016 0.000 0.548 56 P HA -0.072 4.349 4.420 0.002 0.000 0.226 56 P C -0.824 176.469 177.300 -0.012 0.000 1.153 56 P CA 1.628 64.725 63.100 -0.004 0.000 0.777 56 P CB 0.376 32.079 31.700 0.004 0.000 0.794 57 L N -10.256 110.952 121.223 -0.026 0.000 3.217 57 L HA 0.432 4.878 4.340 -0.036 -0.127 0.288 57 L C 0.362 177.197 176.870 -0.060 0.000 1.202 57 L CA -0.308 54.506 54.840 -0.042 0.000 1.027 57 L CB -0.619 41.411 42.059 -0.048 0.000 1.427 57 L HN -0.537 7.620 8.230 -0.027 0.057 0.600 58 G N 0.498 109.269 108.800 -0.048 0.000 3.530 58 G HA2 -0.004 3.918 3.960 -0.063 0.000 0.269 58 G HA3 -0.004 4.008 3.960 -0.044 -0.078 0.269 58 G C -1.224 173.645 174.900 -0.051 0.000 1.314 58 G CA 0.625 45.693 45.100 -0.052 0.000 1.441 58 G HN -0.526 7.626 8.290 -0.038 0.116 0.595 59 A N 0.657 123.443 122.820 -0.057 0.000 1.428 59 A HA 0.056 4.346 4.320 -0.050 0.000 0.209 59 A C 0.063 177.614 177.584 -0.055 0.000 1.887 59 A CA 0.760 52.766 52.037 -0.052 0.000 1.545 59 A CB 0.630 19.603 19.000 -0.045 0.000 1.456 59 A HN -0.420 7.598 8.150 -0.065 0.093 0.330 60 V N -2.608 117.274 119.914 -0.052 0.000 3.623 60 V HA 0.161 4.259 4.120 -0.037 0.000 0.271 60 V C 0.488 176.574 176.094 -0.013 0.000 1.248 60 V CA 0.405 62.684 62.300 -0.035 0.000 1.156 60 V CB -0.778 31.021 31.823 -0.040 0.000 0.870 60 V HN 0.301 8.460 8.190 -0.052 0.000 0.453 61 S N -2.086 113.556 115.700 -0.097 0.000 1.616 61 S HA -0.400 3.885 4.470 -0.309 0.000 0.237 61 S C -1.616 172.700 174.600 -0.473 0.000 0.811 61 S CA 3.753 61.791 58.200 -0.270 0.000 1.381 61 S CB -0.955 62.135 63.200 -0.183 0.000 1.728 61 S HN -0.031 8.184 8.310 -0.101 0.034 0.522 62 W N 1.176 122.457 121.300 -0.032 0.000 2.619 62 W HA 0.188 4.836 4.660 -0.019 0.000 0.327 62 W C -2.244 174.258 176.519 -0.028 0.000 1.027 62 W CA -0.841 56.489 57.345 -0.025 0.000 1.233 62 W CB 1.868 31.314 29.460 -0.022 0.000 1.370 62 W HN -0.200 7.996 8.180 0.184 0.095 0.453 63 E N 1.326 121.626 120.200 0.167 0.000 2.445 63 E HA 0.387 4.799 4.350 0.103 0.000 0.279 63 E C -3.385 173.265 176.600 0.084 0.000 1.018 63 E CA -2.344 54.114 56.400 0.097 0.000 0.816 63 E CB 3.253 32.979 29.700 0.043 0.000 1.356 63 E HN 0.270 8.717 8.360 0.146 0.000 0.462 64 A N -0.733 122.127 122.820 0.067 0.000 2.393 64 A HA 0.431 4.677 4.320 0.053 0.107 0.306 64 A C -1.770 175.842 177.584 0.047 0.000 1.050 64 A CA -1.450 50.619 52.037 0.053 0.000 0.724 64 A CB 2.530 21.555 19.000 0.041 0.000 1.248 64 A HN 0.138 8.329 8.150 0.067 0.000 0.424 65 E N 1.985 122.210 120.200 0.042 0.000 2.359 65 E HA 0.238 4.617 4.350 0.047 0.000 0.266 65 E C -2.601 174.028 176.600 0.049 0.000 0.920 65 E CA -1.426 55.000 56.400 0.043 0.000 0.788 65 E CB 3.236 32.955 29.700 0.032 0.000 1.279 65 E HN 0.148 8.533 8.360 0.042 0.000 0.438 66 L N 0.733 121.988 121.223 0.054 0.000 2.280 66 L HA 0.340 4.721 4.340 0.069 0.000 0.287 66 L C 0.310 177.198 176.870 0.029 0.000 1.023 66 L CA -0.655 54.220 54.840 0.058 0.000 0.819 66 L CB -0.632 41.478 42.059 0.086 0.000 1.212 66 L HN 0.164 8.426 8.230 0.054 0.000 0.420 67 T N 4.862 119.421 114.554 0.009 0.000 3.055 67 T HA -0.082 4.396 4.350 -0.000 -0.128 0.265 67 T C -0.116 174.568 174.700 -0.028 0.000 1.111 67 T CA 0.899 62.992 62.100 -0.011 0.000 1.118 67 T CB 0.625 69.479 68.868 -0.023 0.000 0.909 67 T HN 0.255 8.503 8.240 0.013 0.000 0.501 68 A N 0.424 123.218 122.820 -0.044 0.000 2.427 68 A HA 0.234 4.527 4.320 -0.045 0.000 0.298 68 A C -2.745 174.787 177.584 -0.086 0.000 1.036 68 A CA -0.425 51.573 52.037 -0.065 0.000 0.701 68 A CB 2.055 20.998 19.000 -0.095 0.000 1.250 68 A HN -0.845 7.240 8.150 -0.039 0.042 0.412 69 D N 1.597 121.952 120.400 -0.076 0.000 2.616 69 D HA 0.032 4.528 4.640 -0.240 0.000 0.238 69 D C -1.392 174.862 176.300 -0.078 0.000 1.354 69 D CA 0.268 54.199 54.000 -0.115 0.000 0.970 69 D CB 1.851 42.633 40.800 -0.030 0.000 1.369 69 D HN 0.150 8.491 8.370 -0.049 0.000 0.585 70 E N 4.712 124.849 120.200 -0.105 0.000 2.293 70 E HA 0.350 4.694 4.350 -0.011 0.000 0.270 70 E C -0.763 175.839 176.600 0.003 0.000 0.879 70 E CA -2.938 53.446 56.400 -0.027 0.000 0.756 70 E CB 1.291 30.989 29.700 -0.003 0.000 1.208 70 E HN 0.040 8.283 8.360 -0.196 0.000 0.428 71 P HA -0.173 4.308 4.420 0.101 0.000 0.217 71 P C -1.417 175.905 177.300 0.036 0.000 1.148 71 P CA 1.023 64.159 63.100 0.060 0.000 0.828 71 P CB 0.410 32.136 31.700 0.043 0.000 0.783 72 G N -6.637 102.191 108.800 0.047 0.000 4.836 72 G HA2 0.171 4.117 3.960 -0.024 0.000 0.222 72 G HA3 0.171 4.138 3.960 0.012 0.000 0.222 72 G C -1.502 173.503 174.900 0.175 0.000 1.332 72 G CA -0.206 44.928 45.100 0.057 0.000 0.606 72 G HN -0.098 8.206 8.290 0.055 0.020 0.357 73 K N -1.375 119.159 120.400 0.224 0.000 2.572 73 K HA 0.246 4.655 4.320 0.147 0.000 0.234 73 K C -2.173 174.511 176.600 0.140 0.000 1.374 73 K CA 0.305 56.685 56.287 0.155 0.000 0.771 73 K CB 3.019 35.555 32.500 0.061 0.000 1.738 73 K HN -0.557 7.826 8.250 0.221 0.000 0.388 74 R N -1.674 118.857 120.500 0.053 0.000 2.561 74 R HA 0.861 5.325 4.340 -0.175 -0.229 0.266 74 R C -1.640 174.589 176.300 -0.119 0.000 1.091 74 R CA -0.835 55.214 56.100 -0.085 0.000 0.927 74 R CB 2.971 33.201 30.300 -0.116 0.000 1.240 74 R HN -0.525 7.771 8.270 0.042 0.000 0.449 75 I N 2.632 123.088 120.570 -0.189 0.000 2.447 75 I HA 0.208 4.403 4.170 -0.195 -0.142 0.287 75 I C -1.987 173.983 176.117 -0.244 0.000 1.023 75 I CA -1.266 59.909 61.300 -0.209 0.000 1.083 75 I CB 4.137 41.952 38.000 -0.308 0.000 1.245 75 I HN 0.894 8.845 8.210 -0.252 0.108 0.434 76 A N 6.849 129.527 122.820 -0.235 0.000 2.318 76 A HA 0.606 4.723 4.320 -0.620 -0.169 0.324 76 A C -0.949 176.510 177.584 -0.208 0.000 1.170 76 A CA -1.796 50.023 52.037 -0.363 0.000 0.810 76 A CB 2.099 20.923 19.000 -0.294 0.000 1.198 76 A HN 0.292 8.338 8.150 -0.174 0.000 0.484 77 W N 2.463 123.710 121.300 -0.090 0.000 2.303 77 W HA 0.145 4.739 4.660 -0.110 0.000 0.334 77 W C -1.891 174.570 176.519 -0.097 0.000 1.197 77 W CA -1.357 55.912 57.345 -0.128 0.000 1.262 77 W CB 0.719 30.027 29.460 -0.254 0.000 1.153 77 W HN -0.305 7.237 8.180 -1.064 0.000 0.596 78 R N 0.491 121.103 120.500 0.186 0.000 2.831 78 R HA 0.133 4.544 4.340 0.118 0.000 0.266 78 R C -1.833 174.514 176.300 0.078 0.000 1.051 78 R CA -1.065 55.099 56.100 0.105 0.000 0.943 78 R CB 3.574 33.903 30.300 0.049 0.000 1.228 78 R HN -0.519 7.853 8.270 0.170 0.000 0.467 79 S N -0.826 114.912 115.700 0.062 0.000 3.101 79 S HA 0.282 4.782 4.470 0.050 0.000 0.252 79 S C -1.687 172.943 174.600 0.050 0.000 0.920 79 S CA -0.762 57.472 58.200 0.057 0.000 1.158 79 S CB 0.494 63.736 63.200 0.070 0.000 1.125 79 S HN 0.327 8.673 8.310 0.059 0.000 0.608 80 L N -2.495 118.747 121.223 0.030 0.000 0.596 80 L HA -0.263 4.079 4.340 0.004 0.000 0.356 80 L C -2.189 174.674 176.870 -0.012 0.000 1.005 80 L CA 0.282 55.127 54.840 0.007 0.000 1.223 80 L CB -0.814 41.248 42.059 0.004 0.000 0.021 80 L HN -0.121 8.128 8.230 0.033 0.000 0.096 81 P HA -0.082 4.314 4.420 -0.040 0.000 0.231 81 P C 0.187 177.427 177.300 -0.099 0.000 1.158 81 P CA 2.052 65.121 63.100 -0.051 0.000 0.763 81 P CB -0.013 31.659 31.700 -0.048 0.000 0.805 82 G N -2.147 106.585 108.800 -0.114 0.000 2.425 82 G HA2 -0.158 3.658 3.960 -0.239 0.000 0.213 82 G HA3 -0.158 3.903 3.960 -0.186 -0.214 0.213 82 G C 0.444 175.146 174.900 -0.330 0.000 1.201 82 G CA 0.894 45.867 45.100 -0.212 0.000 0.799 82 G HN -0.165 8.007 8.290 -0.075 0.072 0.534 83 A N 0.781 123.515 122.820 -0.145 0.000 2.021 83 A HA 0.104 4.284 4.320 -0.233 0.000 0.216 83 A C -0.257 177.388 177.584 0.102 0.000 1.163 83 A CA -0.039 52.025 52.037 0.046 0.000 0.676 83 A CB 0.712 19.917 19.000 0.341 0.000 0.818 83 A HN -0.694 7.491 8.150 -0.055 -0.067 0.453 84 R N -3.686 116.832 120.500 0.030 0.000 1.884 84 R HA -0.393 4.021 4.340 0.022 -0.060 0.377 84 R C -1.337 175.019 176.300 0.093 0.000 1.211 84 R CA 0.318 56.445 56.100 0.045 0.000 1.026 84 R CB -2.985 27.331 30.300 0.026 0.000 3.052 84 R HN 0.015 8.282 8.270 -0.004 0.000 0.489 85 I N 3.271 123.887 120.570 0.077 0.000 2.533 85 I HA -0.019 4.205 4.170 0.090 0.000 0.284 85 I C 0.429 176.597 176.117 0.086 0.000 1.109 85 I CA 0.140 61.492 61.300 0.087 0.000 1.412 85 I CB 0.842 38.900 38.000 0.097 0.000 1.396 85 I HN 0.148 8.394 8.210 0.059 0.000 0.543 86 E N 7.896 128.146 120.200 0.084 0.000 2.230 86 E HA -0.205 4.189 4.350 0.074 0.000 0.192 86 E C -0.589 176.068 176.600 0.094 0.000 0.987 86 E CA 0.481 56.928 56.400 0.079 0.000 0.841 86 E CB 0.233 29.975 29.700 0.069 0.000 0.783 86 E HN 0.534 8.941 8.360 0.079 0.000 0.481 87 N N -1.472 117.296 118.700 0.113 0.000 2.434 87 N HA -0.004 4.837 4.740 0.167 0.000 0.266 87 N C -1.779 173.891 175.510 0.267 0.000 1.223 87 N CA 0.563 53.721 53.050 0.181 0.000 0.972 87 N CB 1.801 40.364 38.487 0.128 0.000 1.207 87 N HN -0.214 8.192 8.380 0.093 0.030 0.525 88 S N -0.902 115.011 115.700 0.355 0.000 2.543 88 S HA 0.331 4.895 4.470 0.158 0.000 0.273 88 S C -1.853 172.842 174.600 0.159 0.000 1.152 88 S CA -0.142 58.184 58.200 0.210 0.000 0.910 88 S CB 3.238 66.487 63.200 0.082 0.000 1.105 88 S HN 0.193 8.739 8.310 0.393 0.000 0.465 89 G N 1.055 109.649 108.800 -0.344 0.000 2.299 89 G HA2 0.051 3.970 3.960 -0.306 0.000 0.312 89 G HA3 0.051 3.754 3.960 -0.428 0.000 0.312 89 G C -3.458 170.733 174.900 -1.182 0.000 1.654 89 G CA 0.764 45.494 45.100 -0.617 0.000 0.912 89 G HN 0.339 8.322 8.290 -0.512 0.000 0.667 90 E N 5.340 125.142 120.200 -0.663 0.000 2.155 90 E HA 0.650 4.731 4.350 -0.707 -0.155 0.264 90 E C -1.135 175.202 176.600 -0.438 0.000 0.886 90 E CA -2.537 53.526 56.400 -0.562 0.000 0.752 90 E CB 3.025 32.516 29.700 -0.348 0.000 1.133 90 E HN 0.339 8.440 8.360 -0.431 0.000 0.414 91 V N 3.798 123.449 119.914 -0.438 0.000 2.498 91 V HA 0.386 4.448 4.120 -0.321 -0.134 0.279 91 V C -2.204 173.567 176.094 -0.539 0.000 1.048 91 V CA -1.431 60.630 62.300 -0.398 0.000 0.967 91 V CB 0.333 31.988 31.823 -0.280 0.000 0.988 91 V HN 1.005 8.822 8.190 -0.466 0.093 0.473 92 L N 6.791 127.716 121.223 -0.497 0.000 2.334 92 L HA 0.619 4.890 4.340 -0.389 -0.164 0.273 92 L C -0.981 175.578 176.870 -0.519 0.000 1.013 92 L CA -1.048 53.538 54.840 -0.422 0.000 0.816 92 L CB 2.964 44.909 42.059 -0.191 0.000 1.278 92 L HN 0.153 8.157 8.230 -0.376 0.000 0.431 93 F N 0.882 120.850 119.950 0.030 0.000 2.482 93 F HA 0.496 5.198 4.527 0.062 -0.138 0.331 93 F C -0.865 174.956 175.800 0.034 0.000 1.115 93 F CA -1.277 56.753 58.000 0.050 0.000 0.955 93 F CB 2.604 41.645 39.000 0.068 0.000 1.136 93 F HN 0.309 8.615 8.300 0.009 0.000 0.452 94 R N -0.011 120.616 120.500 0.212 0.000 2.698 94 R HA 0.580 4.994 4.340 0.124 0.000 0.275 94 R C -2.751 173.617 176.300 0.114 0.000 1.001 94 R CA -3.057 53.120 56.100 0.128 0.000 0.896 94 R CB 1.370 31.715 30.300 0.076 0.000 1.218 94 R HN 0.319 8.726 8.270 0.228 0.000 0.462 95 P HA -0.092 4.475 4.420 0.062 -0.110 0.263 95 P C -0.854 176.478 177.300 0.053 0.000 1.195 95 P CA -0.035 63.101 63.100 0.060 0.000 0.762 95 P CB -0.066 31.659 31.700 0.042 0.000 0.799 96 A N 6.530 129.381 122.820 0.052 0.000 2.425 96 A HA 0.197 4.546 4.320 0.048 0.000 0.249 96 A C -1.594 176.008 177.584 0.031 0.000 1.084 96 A CA -1.852 50.212 52.037 0.045 0.000 0.781 96 A CB -0.274 18.753 19.000 0.045 0.000 1.019 96 A HN 0.516 8.587 8.150 0.052 0.110 0.490 97 P HA -0.128 4.303 4.420 0.019 0.000 0.265 97 P C 0.611 177.921 177.300 0.017 0.000 1.193 97 P CA 0.843 63.955 63.100 0.020 0.000 0.765 97 P CB 0.382 32.093 31.700 0.019 0.000 0.823 98 G N 2.023 110.831 108.800 0.013 0.000 2.148 98 G HA2 -0.365 3.600 3.960 0.008 0.000 0.254 98 G HA3 -0.365 3.600 3.960 0.009 0.000 0.254 98 G C -0.724 174.181 174.900 0.009 0.000 0.981 98 G CA 0.242 45.348 45.100 0.010 0.000 0.670 98 G HN 0.367 8.665 8.290 0.013 0.000 0.528 99 A N -2.679 120.148 122.820 0.012 0.000 2.822 99 A HA -0.408 3.976 4.320 0.014 -0.056 0.287 99 A C -0.386 177.204 177.584 0.009 0.000 1.479 99 A CA 0.868 52.912 52.037 0.011 0.000 0.779 99 A CB -1.328 17.676 19.000 0.006 0.000 1.022 99 A HN -0.330 7.770 8.150 0.015 0.059 0.532 100 R N -2.697 117.811 120.500 0.013 0.000 2.323 100 R HA -0.115 4.228 4.340 0.006 0.000 0.198 100 R C 0.305 176.613 176.300 0.014 0.000 0.988 100 R CA -0.475 55.632 56.100 0.011 0.000 1.041 100 R CB -0.451 29.857 30.300 0.014 0.000 0.926 100 R HN -0.364 7.903 8.270 0.017 0.013 0.476 101 G N -1.331 107.479 108.800 0.018 0.000 2.250 101 G HA2 -0.173 3.792 3.960 0.010 0.000 0.189 101 G HA3 -0.173 3.798 3.960 0.020 0.000 0.189 101 G C -1.906 173.017 174.900 0.038 0.000 1.298 101 G CA -0.563 44.549 45.100 0.020 0.000 1.246 101 G HN -0.462 7.748 8.290 0.018 0.091 0.513 102 T N 4.924 119.512 114.554 0.056 0.000 2.824 102 T HA 0.409 4.915 4.350 0.091 -0.101 0.282 102 T C -2.489 172.295 174.700 0.141 0.000 0.993 102 T CA 0.511 62.670 62.100 0.099 0.000 0.967 102 T CB 2.904 71.831 68.868 0.099 0.000 0.960 102 T HN -0.132 8.137 8.240 0.050 0.000 0.441 103 E N 7.076 127.364 120.200 0.147 0.000 2.109 103 E HA 0.498 5.128 4.350 0.136 -0.198 0.278 103 E C -1.695 175.011 176.600 0.175 0.000 0.954 103 E CA -2.031 54.453 56.400 0.139 0.000 0.779 103 E CB 2.415 32.169 29.700 0.090 0.000 1.093 103 E HN 0.778 9.219 8.360 0.135 0.000 0.401 104 V N 8.810 128.840 119.914 0.194 0.000 2.353 104 V HA 0.461 4.792 4.120 0.043 -0.185 0.264 104 V C -1.587 174.518 176.094 0.019 0.000 1.049 104 V CA -2.052 60.319 62.300 0.117 0.000 0.896 104 V CB 1.129 33.100 31.823 0.247 0.000 1.025 104 V HN 0.469 8.779 8.190 0.199 0.000 0.475 105 V N 6.075 125.955 119.914 -0.057 0.000 2.389 105 V HA 0.247 4.487 4.120 -0.008 -0.125 0.264 105 V C -1.171 174.871 176.094 -0.088 0.000 1.049 105 V CA -1.552 60.719 62.300 -0.048 0.000 0.932 105 V CB -0.545 31.252 31.823 -0.043 0.000 1.011 105 V HN 0.233 8.363 8.190 -0.100 0.000 0.475 106 V N 0.437 120.325 119.914 -0.042 0.000 2.540 106 V HA 0.579 4.639 4.120 -0.100 0.000 0.302 106 V C -1.352 174.738 176.094 -0.006 0.000 1.035 106 V CA -3.002 59.273 62.300 -0.041 0.000 0.873 106 V CB 3.271 35.105 31.823 0.017 0.000 0.992 106 V HN 0.437 8.620 8.190 -0.012 0.000 0.428 107 R N 5.587 126.073 120.500 -0.024 0.000 2.312 107 R HA 0.521 5.072 4.340 0.045 -0.183 0.310 107 R C -0.874 175.457 176.300 0.053 0.000 1.064 107 R CA -1.370 54.739 56.100 0.014 0.000 0.983 107 R CB 0.047 30.337 30.300 -0.017 0.000 1.139 107 R HN 0.590 8.812 8.270 -0.080 0.000 0.536 108 L N -0.234 121.085 121.223 0.160 0.000 2.401 108 L HA 0.978 5.619 4.340 0.219 -0.169 0.266 108 L C -2.022 175.044 176.870 0.327 0.000 0.991 108 L CA -1.958 53.051 54.840 0.282 0.000 0.818 108 L CB 3.842 46.187 42.059 0.476 0.000 1.321 108 L HN 0.005 8.339 8.230 0.174 0.000 0.413 109 T N 0.679 115.405 114.554 0.287 0.000 2.837 109 T HA 0.519 5.060 4.350 0.122 -0.117 0.285 109 T C -0.664 174.224 174.700 0.312 0.000 0.984 109 T CA -1.806 60.416 62.100 0.204 0.000 1.049 109 T CB 1.306 70.238 68.868 0.106 0.000 0.947 109 T HN -0.292 8.114 8.240 0.276 0.000 0.472 110 Y N 3.774 124.116 120.300 0.069 0.000 2.788 110 Y HA 0.312 4.898 4.550 0.059 0.000 0.335 110 Y C -2.886 173.036 175.900 0.037 0.000 1.287 110 Y CA -1.317 56.817 58.100 0.057 0.000 1.068 110 Y CB 0.984 39.478 38.460 0.057 0.000 1.340 110 Y HN 0.385 8.555 8.280 -0.184 0.000 0.449 111 R N 0.009 120.604 120.500 0.159 0.000 2.428 111 R HA 0.298 4.603 4.340 -0.058 0.000 0.294 111 R C -1.848 174.509 176.300 0.095 0.000 1.000 111 R CA -2.583 53.543 56.100 0.045 0.000 0.960 111 R CB -0.039 30.304 30.300 0.072 0.000 1.076 111 R HN 0.056 8.508 8.270 0.303 0.000 0.475 112 P HA 0.275 4.772 4.420 0.129 0.000 0.284 112 P C -2.200 175.141 177.300 0.069 0.000 1.258 112 P CA -2.125 60.999 63.100 0.038 0.000 0.824 112 P CB -0.128 31.547 31.700 -0.043 0.000 1.038 113 P HA 0.092 4.546 4.420 0.058 0.000 0.271 113 P C 0.902 178.224 177.300 0.038 0.000 1.220 113 P CA -0.426 62.711 63.100 0.061 0.000 0.768 113 P CB 0.580 32.319 31.700 0.064 0.000 0.848 114 G N 2.708 111.526 108.800 0.030 0.000 2.403 114 G HA2 -0.117 3.854 3.960 0.017 0.000 0.216 114 G HA3 -0.117 3.854 3.960 0.018 0.000 0.216 114 G C 0.377 175.288 174.900 0.019 0.000 1.154 114 G CA 0.461 45.573 45.100 0.020 0.000 0.784 114 G HN 0.388 8.697 8.290 0.031 0.000 0.538 115 G N 0.362 109.175 108.800 0.022 0.000 2.504 115 G HA2 0.268 4.238 3.960 0.017 0.000 0.326 115 G HA3 0.268 4.239 3.960 0.019 0.000 0.326 115 G C 0.299 175.213 174.900 0.023 0.000 1.073 115 G CA -0.735 44.377 45.100 0.020 0.000 1.030 115 G HN -0.254 8.051 8.290 0.024 0.000 0.448 116 S N 7.520 123.233 115.700 0.021 0.000 2.453 116 S HA -0.176 4.311 4.470 0.028 0.000 0.231 116 S C 1.398 176.011 174.600 0.021 0.000 1.005 116 S CA 2.171 60.385 58.200 0.023 0.000 0.949 116 S CB 0.015 63.227 63.200 0.020 0.000 0.774 116 S HN 0.335 8.656 8.310 0.018 0.000 0.510 117 A N 1.516 124.347 122.820 0.018 0.000 2.070 117 A HA -0.097 4.233 4.320 0.017 0.000 0.220 117 A C 1.659 179.254 177.584 0.018 0.000 1.159 117 A CA 1.753 53.800 52.037 0.017 0.000 0.656 117 A CB -0.541 18.468 19.000 0.015 0.000 0.800 117 A HN 0.201 8.326 8.150 0.017 0.035 0.453 118 G N -3.401 105.411 108.800 0.020 0.000 2.470 118 G HA2 -0.204 3.767 3.960 0.018 0.000 0.220 118 G HA3 -0.204 3.768 3.960 0.021 0.000 0.220 118 G C -0.117 174.796 174.900 0.021 0.000 1.121 118 G CA 1.083 46.195 45.100 0.020 0.000 0.766 118 G HN -0.561 7.701 8.290 0.020 0.040 0.553 119 A N 0.742 123.576 122.820 0.023 0.000 1.911 119 A HA -0.054 4.279 4.320 0.022 0.000 0.212 119 A C 1.864 179.459 177.584 0.019 0.000 1.189 119 A CA 1.760 53.810 52.037 0.023 0.000 0.639 119 A CB 0.812 19.828 19.000 0.026 0.000 0.839 119 A HN -0.521 7.486 8.150 0.023 0.157 0.449 120 V N -3.475 116.451 119.914 0.019 0.000 2.913 120 V HA -0.358 3.772 4.120 0.016 0.000 0.260 120 V C 1.527 177.633 176.094 0.020 0.000 1.098 120 V CA 2.660 64.970 62.300 0.017 0.000 1.121 120 V CB -0.266 31.567 31.823 0.016 0.000 0.714 120 V HN -0.854 7.348 8.190 0.019 0.000 0.487 121 I N 1.883 122.466 120.570 0.021 0.000 2.454 121 I HA -0.339 3.846 4.170 0.025 0.000 0.254 121 I C 0.849 176.985 176.117 0.031 0.000 1.156 121 I CA 1.991 63.306 61.300 0.025 0.000 1.433 121 I CB -1.183 36.831 38.000 0.023 0.000 1.082 121 I HN -0.502 7.676 8.210 0.020 0.045 0.432 122 A N -0.991 121.845 122.820 0.026 0.000 2.121 122 A HA -0.231 4.112 4.320 0.039 0.000 0.218 122 A C 1.320 178.918 177.584 0.023 0.000 1.154 122 A CA 2.212 54.265 52.037 0.026 0.000 0.679 122 A CB -0.753 18.255 19.000 0.012 0.000 0.795 122 A HN -0.307 7.718 8.150 0.021 0.138 0.458 123 R N -1.504 119.009 120.500 0.020 0.000 2.237 123 R HA -0.250 4.087 4.340 -0.005 0.000 0.219 123 R C 1.899 178.224 176.300 0.042 0.000 1.080 123 R CA 2.133 58.243 56.100 0.015 0.000 0.995 123 R CB -0.248 30.060 30.300 0.014 0.000 0.875 123 R HN -0.452 7.657 8.270 0.021 0.174 0.462 124 M N -0.338 119.302 119.600 0.067 0.000 2.108 124 M HA -0.310 4.221 4.480 0.085 0.000 0.261 124 M C -0.062 176.363 176.300 0.208 0.000 1.066 124 M CA 3.058 58.422 55.300 0.105 0.000 1.107 124 M CB 0.831 33.486 32.600 0.092 0.000 1.356 124 M HN -0.735 7.538 8.290 0.056 0.051 0.406 125 F N -3.091 116.859 119.950 0.001 0.000 3.588 125 F HA 0.143 4.670 4.527 0.001 0.000 0.396 125 F C -1.887 173.913 175.800 -0.000 0.000 1.213 125 F CA -0.004 57.996 58.000 0.000 0.000 1.387 125 F CB 0.763 39.762 39.000 -0.001 0.000 2.059 125 F HN -0.753 7.643 8.300 0.162 0.001 0.754 126 N N 3.767 122.292 118.700 -0.292 0.000 2.454 126 N HA -0.109 4.554 4.740 -0.129 0.000 0.177 126 N C 0.232 175.532 175.510 -0.350 0.000 1.049 126 N CA 0.221 53.137 53.050 -0.224 0.000 0.887 126 N CB 0.592 39.011 38.487 -0.113 0.000 1.095 126 N HN 0.401 8.610 8.380 -0.285 0.000 0.446 127 Q N -2.265 117.227 119.800 -0.514 0.000 2.481 127 Q HA -0.307 3.781 4.340 -0.420 0.000 0.258 127 Q C -1.768 174.107 176.000 -0.208 0.000 0.961 127 Q CA 1.425 56.973 55.803 -0.425 0.000 1.121 127 Q CB -0.984 27.469 28.738 -0.475 0.000 1.503 127 Q HN -0.032 7.904 8.270 -0.558 0.000 0.544 128 E N -1.944 118.160 120.200 -0.160 0.000 2.489 128 E HA 0.381 4.682 4.350 -0.082 0.000 0.232 128 E C -1.930 174.630 176.600 -0.068 0.000 0.990 128 E CA -2.850 53.495 56.400 -0.092 0.000 0.768 128 E CB 0.357 30.015 29.700 -0.070 0.000 1.270 128 E HN -0.109 8.300 8.360 -0.180 -0.156 0.423 129 P HA 0.166 4.563 4.420 -0.038 0.000 0.237 129 P C -1.103 176.183 177.300 -0.023 0.000 1.788 129 P CA 0.140 63.217 63.100 -0.039 0.000 1.061 129 P CB -0.912 30.766 31.700 -0.036 0.000 1.967 130 S N 0.984 116.673 115.700 -0.017 0.000 2.711 130 S HA 0.031 4.499 4.470 -0.003 0.000 0.247 130 S C -0.953 173.648 174.600 0.002 0.000 1.079 130 S CA 0.049 58.246 58.200 -0.005 0.000 1.050 130 S CB 0.203 63.403 63.200 -0.001 0.000 0.885 130 S HN -0.219 8.047 8.310 -0.022 0.031 0.498 131 Q N -1.334 118.465 119.800 -0.001 0.000 0.361 131 Q HA -0.231 4.109 4.340 0.001 0.000 0.241 131 Q C -1.028 174.975 176.000 0.005 0.000 1.096 131 Q CA 0.853 56.658 55.803 0.003 0.000 0.205 131 Q CB -1.046 27.696 28.738 0.007 0.000 5.642 131 Q HN -0.221 7.973 8.270 -0.007 0.072 0.291 132 Q N -1.355 118.449 119.800 0.007 0.000 2.212 132 Q HA 0.089 4.434 4.340 0.008 0.000 0.213 132 Q C -0.323 175.685 176.000 0.013 0.000 0.874 132 Q CA -0.447 55.361 55.803 0.009 0.000 0.965 132 Q CB 0.061 28.803 28.738 0.007 0.000 1.074 132 Q HN 0.211 8.485 8.270 0.006 0.000 0.473 133 L N -1.831 119.402 121.223 0.016 0.000 2.260 133 L HA 0.307 4.659 4.340 0.020 0.000 0.265 133 L C -0.603 176.283 176.870 0.027 0.000 1.015 133 L CA -1.495 53.358 54.840 0.020 0.000 0.826 133 L CB 1.579 43.650 42.059 0.019 0.000 1.373 133 L HN -0.606 7.526 8.230 0.014 0.106 0.450 134 R N -5.359 115.162 120.500 0.034 0.000 3.610 134 R HA -0.566 3.806 4.340 0.053 0.000 0.274 134 R C 0.132 176.462 176.300 0.050 0.000 1.123 134 R CA 1.028 57.156 56.100 0.046 0.000 0.747 134 R CB -1.572 28.755 30.300 0.045 0.000 1.149 134 R HN 0.307 8.596 8.270 0.032 0.000 0.471 135 D N -0.618 119.809 120.400 0.045 0.000 2.126 135 D HA -0.393 4.268 4.640 0.035 0.000 0.190 135 D C 1.735 178.068 176.300 0.055 0.000 1.001 135 D CA 3.905 57.931 54.000 0.043 0.000 0.841 135 D CB -0.306 40.516 40.800 0.037 0.000 0.949 135 D HN 0.172 8.545 8.370 0.040 0.021 0.446 136 D N -2.359 118.083 120.400 0.070 0.000 2.144 136 D HA -0.195 4.488 4.640 0.073 0.000 0.199 136 D C 1.761 178.103 176.300 0.071 0.000 0.984 136 D CA 2.693 56.743 54.000 0.083 0.000 0.834 136 D CB -0.022 40.860 40.800 0.137 0.000 0.955 136 D HN 0.096 8.510 8.370 0.073 0.000 0.465 137 L N -0.905 120.360 121.223 0.070 0.000 2.341 137 L HA -0.077 4.281 4.340 0.031 0.000 0.214 137 L C 1.323 178.271 176.870 0.131 0.000 1.115 137 L CA 1.790 56.672 54.840 0.070 0.000 0.820 137 L CB -0.017 42.070 42.059 0.047 0.000 0.944 137 L HN -0.729 7.531 8.230 0.076 0.015 0.452 138 M N -1.090 118.564 119.600 0.090 0.000 2.132 138 M HA -0.389 4.137 4.480 0.077 0.000 0.263 138 M C 2.043 178.382 176.300 0.066 0.000 1.065 138 M CA 2.503 57.845 55.300 0.071 0.000 1.122 138 M CB -1.376 31.249 32.600 0.042 0.000 1.365 138 M HN -0.229 7.959 8.290 0.073 0.146 0.411 139 R N -1.543 118.996 120.500 0.066 0.000 2.120 139 R HA -0.320 4.030 4.340 0.016 0.000 0.234 139 R C 2.148 178.478 176.300 0.050 0.000 1.123 139 R CA 2.965 59.091 56.100 0.044 0.000 0.975 139 R CB -1.171 29.153 30.300 0.040 0.000 0.866 139 R HN -0.615 7.695 8.270 0.068 0.000 0.446 140 F N 1.735 121.650 119.950 -0.058 0.000 2.102 140 F HA -0.327 4.136 4.527 -0.107 0.000 0.298 140 F C 1.107 176.870 175.800 -0.061 0.000 1.105 140 F CA 3.061 61.010 58.000 -0.085 0.000 1.239 140 F CB 0.157 39.094 39.000 -0.105 0.000 0.991 140 F HN -0.694 7.619 8.300 0.223 0.120 0.474 141 K N -0.406 120.002 120.400 0.013 0.000 2.032 141 K HA -0.513 3.727 4.320 -0.135 0.000 0.209 141 K C 1.928 178.448 176.600 -0.133 0.000 1.048 141 K CA 3.691 59.936 56.287 -0.070 0.000 0.927 141 K CB -0.284 32.237 32.500 0.036 0.000 0.712 141 K HN -0.425 7.935 8.250 0.183 0.000 0.441 142 R N -1.383 119.067 120.500 -0.084 0.000 2.096 142 R HA -0.368 4.065 4.340 -0.066 -0.133 0.240 142 R C 2.523 178.752 176.300 -0.118 0.000 1.139 142 R CA 3.458 59.511 56.100 -0.079 0.000 0.952 142 R CB -0.135 30.136 30.300 -0.047 0.000 0.854 142 R HN -0.308 7.938 8.270 -0.040 0.000 0.436 143 E N -2.097 118.002 120.200 -0.168 0.000 2.216 143 E HA -0.272 4.002 4.350 -0.126 0.000 0.192 143 E C 2.312 178.763 176.600 -0.248 0.000 0.988 143 E CA 2.566 58.855 56.400 -0.185 0.000 0.834 143 E CB -0.255 29.336 29.700 -0.181 0.000 0.772 143 E HN -0.369 7.886 8.360 -0.176 0.000 0.479 144 Q N 0.952 120.529 119.800 -0.371 0.000 2.083 144 Q HA -0.293 3.848 4.340 -0.332 0.000 0.198 144 Q C 1.892 177.778 176.000 -0.191 0.000 0.969 144 Q CA 2.826 58.418 55.803 -0.352 0.000 0.838 144 Q CB -0.292 28.143 28.738 -0.504 0.000 0.900 144 Q HN -0.010 7.910 8.270 -0.442 0.085 0.436 145 E N -1.885 118.223 120.200 -0.152 0.000 2.274 145 E HA -0.209 4.091 4.350 -0.083 0.000 0.194 145 E C 1.392 177.944 176.600 -0.080 0.000 0.996 145 E CA 2.103 58.447 56.400 -0.094 0.000 0.840 145 E CB -0.375 29.283 29.700 -0.070 0.000 0.772 145 E HN 0.046 8.303 8.360 -0.171 0.000 0.491 146 L N -0.105 121.064 121.223 -0.089 0.000 2.068 146 L HA 0.003 4.311 4.340 -0.054 0.000 0.204 146 L C 0.839 177.671 176.870 -0.064 0.000 1.076 146 L CA 0.980 55.780 54.840 -0.068 0.000 0.753 146 L CB 0.304 42.324 42.059 -0.065 0.000 0.910 146 L HN -0.551 7.485 8.230 -0.113 0.127 0.439 147 G N -1.671 107.080 108.800 -0.081 0.000 2.334 147 G HA2 -0.141 3.791 3.960 -0.046 0.000 0.261 147 G HA3 -0.141 3.773 3.960 -0.075 0.000 0.261 147 G C -2.601 172.269 174.900 -0.051 0.000 1.257 147 G CA 0.700 45.762 45.100 -0.063 0.000 0.935 147 G HN -0.255 7.971 8.290 -0.108 0.000 0.480 148 L N 2.397 123.601 121.223 -0.033 0.000 2.526 148 L HA 0.331 4.657 4.340 -0.023 0.000 0.263 148 L C -1.930 174.930 176.870 -0.017 0.000 0.943 148 L CA -0.203 54.619 54.840 -0.030 0.000 0.859 148 L CB 2.836 44.865 42.059 -0.050 0.000 1.313 148 L HN 0.027 8.241 8.230 -0.027 0.000 0.406 149 E N 3.097 123.302 120.200 0.009 0.000 2.445 149 E HA 0.259 4.614 4.350 0.009 0.000 0.273 149 E C -1.412 175.214 176.600 0.043 0.000 0.961 149 E CA -2.006 54.420 56.400 0.043 0.000 0.807 149 E CB 3.239 33.010 29.700 0.119 0.000 1.362 149 E HN 0.228 8.600 8.360 0.020 0.000 0.453 150 H N 0.524 119.639 119.070 0.075 0.000 2.972 150 H HA -0.049 4.568 4.556 0.103 0.000 0.343 150 H C 1.625 177.067 175.328 0.189 0.000 1.054 150 H CA 1.039 57.158 56.048 0.118 0.000 1.412 150 H CB 0.765 30.596 29.762 0.115 0.000 1.385 150 H HN 0.315 8.785 8.280 0.317 0.000 0.600 151 H N 4.364 123.547 119.070 0.188 0.000 2.491 151 H HA -0.267 4.349 4.556 0.100 0.000 0.290 151 H C 1.005 176.442 175.328 0.182 0.000 1.050 151 H CA 2.552 58.684 56.048 0.139 0.000 1.309 151 H CB 0.588 30.407 29.762 0.094 0.000 1.392 151 H HN 0.535 9.023 8.280 0.348 0.000 0.554 152 H N -3.680 115.461 119.070 0.119 0.000 2.535 152 H HA -0.103 4.417 4.556 -0.060 0.000 0.273 152 H C -0.574 174.842 175.328 0.147 0.000 0.983 152 H CA 0.695 56.776 56.048 0.055 0.000 1.238 152 H CB 0.324 30.138 29.762 0.087 0.000 1.412 152 H HN -0.156 8.337 8.280 0.401 0.027 0.562 153 H N 0.369 119.510 119.070 0.118 0.000 3.784 153 H HA -0.429 4.475 4.556 0.162 -0.251 0.307 153 H C -2.006 173.407 175.328 0.142 0.000 0.816 153 H CA 0.643 56.745 56.048 0.092 0.000 0.907 153 H CB -1.483 28.254 29.762 -0.041 0.000 1.406 153 H HN -0.298 7.971 8.280 0.320 0.203 0.331 154 H N 7.749 126.682 119.070 -0.229 0.000 2.587 154 H HA 0.319 4.858 4.556 -0.027 0.000 0.325 154 H C -2.216 172.980 175.328 -0.221 0.000 1.012 154 H CA -0.853 55.099 56.048 -0.161 0.000 1.213 154 H CB 1.776 31.408 29.762 -0.216 0.000 1.431 154 H HN 0.488 9.189 8.280 -0.081 -0.469 0.492 155 H N 0.000 118.867 119.070 -0.338 0.000 2.539 155 H HA 0.000 4.467 4.556 -0.148 0.000 0.296 155 H CA 0.000 55.934 56.048 -0.190 0.000 1.023 155 H CB 0.000 29.698 29.762 -0.106 0.000 1.292 155 H HN 0.000 8.111 8.280 -0.282 0.000 0.496