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 2kl2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAHIFVYGTL KRGQPNHKVM LDHSHGLAAF RGRGCTVESF PLVIAGEHNI DATA SEQUENCE PWLLYLPGKG HCVTGEIYEV DEQMLRFLDD FEDCPSMYQR TALQVQVLEW DATA SEQUENCE EGDGDPGDSV QCFVYTTATY APEWLFLPYH ESYDSEGPHG LRYNPRENR 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 4.474 4.480 -0.010 0.000 0.227 1 M C 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 A N -1.129 121.636 122.820 -0.093 0.000 2.530 2 A HA 0.550 4.787 4.320 -0.138 0.000 0.288 2 A C -2.736 174.712 177.584 -0.226 0.000 1.172 2 A CA -0.765 51.219 52.037 -0.088 0.000 0.733 2 A CB 3.514 22.610 19.000 0.160 0.000 1.320 2 A HN 0.336 8.458 8.150 -0.046 0.000 0.419 3 H N -1.087 118.129 119.070 0.242 0.000 2.489 3 H HA 0.767 5.596 4.556 0.196 -0.155 0.343 3 H C -0.040 175.407 175.328 0.198 0.000 1.086 3 H CA -1.528 54.640 56.048 0.201 0.000 1.198 3 H CB 2.126 32.011 29.762 0.205 0.000 1.490 3 H HN 0.258 8.609 8.280 0.117 0.000 0.504 4 I N -2.030 118.740 120.570 0.335 0.000 3.264 4 I HA 0.827 5.370 4.170 0.269 -0.211 0.309 4 I C -2.079 174.227 176.117 0.315 0.000 1.099 4 I CA -2.709 58.770 61.300 0.298 0.000 0.989 4 I CB 4.109 42.283 38.000 0.290 0.000 1.250 4 I HN 0.423 8.841 8.210 0.347 0.000 0.478 5 F N 1.514 121.537 119.950 0.120 0.000 2.547 5 F HA 0.683 5.412 4.527 0.042 -0.177 0.316 5 F C -2.297 173.588 175.800 0.141 0.000 1.121 5 F CA -1.742 56.312 58.000 0.090 0.000 0.911 5 F CB 3.748 42.790 39.000 0.071 0.000 1.179 5 F HN -0.302 8.195 8.300 0.328 0.000 0.443 6 V N 6.673 126.218 119.914 -0.615 0.000 2.481 6 V HA 0.224 4.244 4.120 -0.167 0.000 0.286 6 V C -0.753 174.893 176.094 -0.746 0.000 1.042 6 V CA -2.513 59.524 62.300 -0.438 0.000 0.928 6 V CB 3.386 35.094 31.823 -0.191 0.000 0.986 6 V HN 0.524 8.151 8.190 -0.937 0.000 0.462 7 Y N 4.986 125.069 120.300 -0.362 0.000 2.144 7 Y HA 0.021 4.458 4.550 -0.189 0.000 0.272 7 Y C 0.377 176.237 175.900 -0.066 0.000 1.092 7 Y CA 2.472 60.475 58.100 -0.161 0.000 1.080 7 Y CB -0.536 37.923 38.460 -0.003 0.000 1.003 7 Y HN 0.325 8.628 8.280 0.037 0.000 0.477 8 G N -4.421 104.184 108.800 -0.325 0.000 2.799 8 G HA2 0.172 4.095 3.960 -0.061 0.000 0.201 8 G HA3 0.172 4.376 3.960 0.091 -0.190 0.201 8 G C 0.493 175.242 174.900 -0.252 0.000 1.142 8 G CA -0.250 44.770 45.100 -0.132 0.000 0.910 8 G HN 0.127 7.705 8.290 -1.187 0.000 0.710 9 T N -1.897 112.315 114.554 -0.569 0.000 3.055 9 T HA -0.237 4.049 4.350 -0.107 0.000 0.265 9 T C -0.497 174.123 174.700 -0.133 0.000 1.111 9 T CA 1.845 63.771 62.100 -0.290 0.000 1.118 9 T CB 0.307 68.943 68.868 -0.386 0.000 0.909 9 T HN -0.221 7.292 8.240 -1.213 0.000 0.501 10 L N -4.307 116.807 121.223 -0.182 0.000 3.184 10 L HA 0.384 4.572 4.340 -0.253 0.000 0.283 10 L C -0.589 176.218 176.870 -0.104 0.000 1.218 10 L CA -0.629 54.057 54.840 -0.255 0.000 1.028 10 L CB -0.749 41.096 42.059 -0.357 0.000 1.400 10 L HN -0.401 7.632 8.230 -0.258 0.043 0.591 11 K N 1.657 122.083 120.400 0.043 0.000 2.467 11 K HA 0.102 4.555 4.320 0.221 0.000 0.231 11 K C 1.962 178.656 176.600 0.156 0.000 1.065 11 K CA 1.082 57.447 56.287 0.129 0.000 1.004 11 K CB 1.015 33.538 32.500 0.038 0.000 1.309 11 K HN 0.047 8.102 8.250 -0.022 0.181 0.462 12 R N 1.336 121.878 120.500 0.069 0.000 2.070 12 R HA -0.146 4.220 4.340 0.043 0.000 0.232 12 R C 0.789 177.108 176.300 0.031 0.000 1.138 12 R CA 1.914 58.037 56.100 0.040 0.000 0.936 12 R CB 0.226 30.529 30.300 0.005 0.000 0.839 12 R HN -0.068 8.221 8.270 0.032 0.000 0.429 13 G N -1.610 107.206 108.800 0.027 0.000 3.870 13 G HA2 0.009 3.957 3.960 -0.021 0.000 0.239 13 G HA3 0.009 3.955 3.960 -0.025 0.000 0.239 13 G C -2.097 172.808 174.900 0.008 0.000 3.909 13 G CA 0.061 45.159 45.100 -0.003 0.000 0.525 13 G HN 0.095 8.396 8.290 0.018 0.000 0.243 14 Q N 1.543 121.375 119.800 0.054 0.000 2.348 14 Q HA 0.559 4.930 4.340 0.052 0.000 0.271 14 Q C -0.908 175.162 176.000 0.118 0.000 1.067 14 Q CA -3.678 52.168 55.803 0.072 0.000 0.839 14 Q CB 1.786 30.556 28.738 0.054 0.000 1.354 14 Q HN -0.118 8.215 8.270 0.105 0.000 0.447 15 P HA -0.214 4.262 4.420 0.094 0.000 0.216 15 P C 0.712 178.104 177.300 0.153 0.000 1.150 15 P CA 2.257 65.446 63.100 0.149 0.000 0.837 15 P CB 0.258 32.073 31.700 0.192 0.000 0.786 16 N N -1.254 117.568 118.700 0.203 0.000 2.289 16 N HA -0.285 4.539 4.740 0.140 0.000 0.184 16 N C 1.938 177.482 175.510 0.057 0.000 1.016 16 N CA 2.744 55.893 53.050 0.165 0.000 0.872 16 N CB -0.884 37.762 38.487 0.265 0.000 0.973 16 N HN 0.283 8.790 8.380 0.244 0.020 0.433 17 H N 2.139 121.197 119.070 -0.020 0.000 2.426 17 H HA -0.386 4.124 4.556 -0.076 0.000 0.298 17 H C 1.366 176.638 175.328 -0.093 0.000 1.107 17 H CA 3.706 59.717 56.048 -0.062 0.000 1.298 17 H CB 0.428 30.161 29.762 -0.049 0.000 1.377 17 H HN -0.279 8.077 8.280 0.193 0.040 0.519 18 K N -1.316 119.140 120.400 0.092 0.000 2.218 18 K HA -0.347 4.008 4.320 0.058 0.000 0.205 18 K C 2.612 179.183 176.600 -0.048 0.000 1.046 18 K CA 2.578 58.877 56.287 0.021 0.000 0.933 18 K CB -1.170 31.323 32.500 -0.012 0.000 0.728 18 K HN -0.591 7.685 8.250 0.082 0.023 0.454 19 V N -2.192 117.617 119.914 -0.175 0.000 2.287 19 V HA -0.320 3.534 4.120 -0.444 0.000 0.248 19 V C 1.387 177.378 176.094 -0.172 0.000 1.053 19 V CA 3.196 65.276 62.300 -0.367 0.000 1.027 19 V CB -0.685 30.769 31.823 -0.615 0.000 0.646 19 V HN -0.111 7.938 8.190 -0.167 0.040 0.447 20 M N -6.116 113.382 119.600 -0.169 0.000 2.682 20 M HA 0.033 4.427 4.480 -0.145 0.000 0.235 20 M C -0.230 176.015 176.300 -0.091 0.000 1.114 20 M CA 1.630 56.834 55.300 -0.159 0.000 1.053 20 M CB -0.518 31.914 32.600 -0.280 0.000 1.599 20 M HN -0.702 7.480 8.290 -0.180 0.000 0.520 21 L N -3.180 118.017 121.223 -0.043 0.000 2.607 21 L HA 0.146 4.473 4.340 -0.022 0.000 0.228 21 L C -0.128 176.701 176.870 -0.068 0.000 1.123 21 L CA -0.277 54.547 54.840 -0.027 0.000 0.890 21 L CB 0.020 42.081 42.059 0.003 0.000 1.103 21 L HN -0.687 7.321 8.230 -0.031 0.203 0.468 22 D N -0.758 119.563 120.400 -0.130 0.000 2.473 22 D HA 0.248 4.787 4.640 -0.169 0.000 0.253 22 D C -0.213 175.930 176.300 -0.262 0.000 1.233 22 D CA -0.410 53.434 54.000 -0.260 0.000 0.908 22 D CB 1.893 42.360 40.800 -0.555 0.000 1.170 22 D HN -0.898 7.341 8.370 -0.110 0.065 0.558 23 H N 7.434 126.380 119.070 -0.205 0.000 2.492 23 H HA -0.249 4.421 4.556 -0.122 -0.188 0.296 23 H C 1.389 176.618 175.328 -0.165 0.000 1.095 23 H CA 3.246 59.205 56.048 -0.148 0.000 1.281 23 H CB 0.163 29.865 29.762 -0.100 0.000 1.374 23 H HN 0.562 8.846 8.280 0.007 0.000 0.545 24 S N -0.670 114.783 115.700 -0.411 0.000 2.447 24 S HA -0.194 4.036 4.470 -0.400 0.000 0.233 24 S C 0.574 174.972 174.600 -0.336 0.000 1.006 24 S CA 2.004 59.964 58.200 -0.401 0.000 0.957 24 S CB -0.148 62.861 63.200 -0.320 0.000 0.773 24 S HN 0.388 8.477 8.310 -0.320 0.029 0.507 25 H N -1.352 117.537 119.070 -0.302 0.000 2.548 25 H HA 0.060 4.431 4.556 -0.307 0.000 0.265 25 H C -0.766 174.396 175.328 -0.277 0.000 0.969 25 H CA 0.557 56.371 56.048 -0.389 0.000 1.155 25 H CB 0.503 29.827 29.762 -0.731 0.000 1.394 25 H HN -0.261 7.536 8.280 -0.557 0.149 0.570 26 G N -4.138 104.560 108.800 -0.170 0.000 2.357 26 G HA2 -0.231 3.658 3.960 -0.181 0.000 0.643 26 G HA3 -0.231 3.817 3.960 -0.013 -0.096 0.643 26 G C -2.583 172.303 174.900 -0.024 0.000 1.358 26 G CA -0.917 44.117 45.100 -0.110 0.000 0.986 26 G HN -0.424 7.488 8.290 -0.290 0.204 0.620 27 L N 0.597 121.873 121.223 0.089 0.000 2.349 27 L HA 0.293 4.818 4.340 0.308 0.000 0.275 27 L C -1.701 175.217 176.870 0.080 0.000 1.115 27 L CA -0.656 54.294 54.840 0.184 0.000 0.820 27 L CB 0.816 42.992 42.059 0.194 0.000 1.135 27 L HN 0.455 9.162 8.230 0.062 -0.440 0.445 28 A N 3.693 126.538 122.820 0.041 0.000 2.414 28 A HA 0.907 5.463 4.320 0.051 -0.206 0.306 28 A C -2.062 175.551 177.584 0.050 0.000 1.054 28 A CA -1.129 50.907 52.037 -0.002 0.000 0.724 28 A CB 3.375 22.258 19.000 -0.195 0.000 1.267 28 A HN -0.024 8.158 8.150 0.054 0.000 0.418 29 A N 1.814 124.720 122.820 0.144 0.000 2.486 29 A HA 0.326 4.743 4.320 0.162 0.000 0.300 29 A C -2.818 174.970 177.584 0.339 0.000 1.048 29 A CA -1.160 50.987 52.037 0.183 0.000 0.696 29 A CB 2.580 21.643 19.000 0.105 0.000 1.278 29 A HN 0.333 8.603 8.150 0.200 0.000 0.405 30 F N 3.572 123.648 119.950 0.210 0.000 2.552 30 F HA 0.013 4.668 4.527 0.214 0.000 0.342 30 F C -0.511 175.256 175.800 -0.055 0.000 1.257 30 F CA -0.160 57.928 58.000 0.147 0.000 1.058 30 F CB 0.258 39.328 39.000 0.117 0.000 1.288 30 F HN 0.376 8.915 8.300 0.399 0.000 0.627 31 R N 10.260 130.473 120.500 -0.479 0.000 3.863 31 R HA 0.200 4.139 4.340 -0.668 0.000 0.304 31 R C -0.700 175.018 176.300 -0.970 0.000 1.485 31 R CA -2.964 52.727 56.100 -0.681 0.000 1.355 31 R CB -1.337 28.704 30.300 -0.431 0.000 1.457 31 R HN 0.299 8.357 8.270 -0.353 0.000 0.669 32 G N 0.439 108.472 108.800 -1.279 0.000 2.681 32 G HA2 -0.399 2.988 3.960 -0.954 0.000 0.220 32 G HA3 -0.399 3.349 3.960 -0.620 -0.160 0.220 32 G C -2.027 172.368 174.900 -0.842 0.000 1.353 32 G CA -0.393 44.108 45.100 -0.998 0.000 0.872 32 G HN -0.633 6.532 8.290 -1.736 0.084 0.557 33 R N -2.310 118.012 120.500 -0.297 0.000 2.831 33 R HA 0.924 5.294 4.340 -0.095 -0.087 0.266 33 R C -1.666 174.688 176.300 0.089 0.000 1.051 33 R CA -2.329 53.742 56.100 -0.049 0.000 0.943 33 R CB 3.647 34.016 30.300 0.115 0.000 1.228 33 R HN 0.416 8.476 8.270 -0.177 0.104 0.467 34 G N -3.234 105.697 108.800 0.219 0.000 2.430 34 G HA2 0.614 4.766 3.960 0.107 0.000 0.300 34 G HA3 0.614 4.710 3.960 0.165 -0.037 0.300 34 G C -3.184 171.885 174.900 0.281 0.000 1.330 34 G CA 0.423 45.647 45.100 0.207 0.000 0.813 34 G HN -0.080 8.373 8.290 0.272 0.000 0.487 35 C N -2.736 116.575 119.300 0.018 0.000 3.171 35 C HA 1.000 5.741 4.460 0.235 -0.140 0.308 35 C C -1.048 173.752 174.990 -0.316 0.000 1.334 35 C CA -3.241 55.766 59.018 -0.018 0.000 1.473 35 C CB 4.373 32.159 27.740 0.077 0.000 1.866 35 C HN 0.665 8.849 8.230 -0.077 0.000 0.465 36 T N 0.801 115.213 114.554 -0.235 0.000 2.987 36 T HA 0.235 4.582 4.350 -0.245 -0.145 0.288 36 T C 1.257 175.927 174.700 -0.050 0.000 0.981 36 T CA -0.626 61.391 62.100 -0.139 0.000 1.031 36 T CB -1.062 67.869 68.868 0.105 0.000 0.976 36 T HN 0.398 8.517 8.240 -0.020 0.109 0.612 37 V N -0.567 119.297 119.914 -0.083 0.000 2.594 37 V HA -0.275 3.820 4.120 -0.041 0.000 0.253 37 V C 0.407 176.440 176.094 -0.102 0.000 1.069 37 V CA 1.796 64.056 62.300 -0.068 0.000 1.082 37 V CB -0.296 31.486 31.823 -0.068 0.000 0.680 37 V HN -0.322 7.798 8.190 -0.117 0.000 0.469 38 E N 1.824 121.941 120.200 -0.139 0.000 2.328 38 E HA -0.153 4.020 4.350 -0.294 0.000 0.265 38 E C -0.875 175.494 176.600 -0.385 0.000 1.057 38 E CA -0.268 55.953 56.400 -0.299 0.000 0.916 38 E CB 0.277 29.790 29.700 -0.311 0.000 0.993 38 E HN -0.617 7.651 8.360 -0.098 0.033 0.446 39 S N 6.453 121.917 115.700 -0.393 0.000 2.488 39 S HA -0.109 4.347 4.470 -0.125 -0.061 0.278 39 S C -0.868 173.430 174.600 -0.503 0.000 1.259 39 S CA 0.717 58.739 58.200 -0.298 0.000 1.061 39 S CB 0.076 63.143 63.200 -0.222 0.000 0.910 39 S HN 0.462 8.557 8.310 -0.358 0.000 0.491 40 F N 3.555 123.420 119.950 -0.141 0.000 2.598 40 F HA 0.501 5.127 4.527 -0.208 -0.224 0.327 40 F C -2.194 173.386 175.800 -0.365 0.000 1.057 40 F CA -2.753 55.134 58.000 -0.189 0.000 0.957 40 F CB 3.765 42.723 39.000 -0.070 0.000 1.278 40 F HN 0.648 8.967 8.300 0.032 0.000 0.484 41 P HA 0.107 3.697 4.420 -1.384 0.000 0.268 41 P C -1.917 175.340 177.300 -0.073 0.000 1.541 41 P CA -0.263 62.526 63.100 -0.518 0.000 1.093 41 P CB -0.847 30.678 31.700 -0.293 0.000 1.551 42 L N 7.556 128.792 121.223 0.020 0.000 2.283 42 L HA 0.482 5.025 4.340 0.046 -0.174 0.287 42 L C -1.633 175.388 176.870 0.252 0.000 1.073 42 L CA -1.060 53.851 54.840 0.119 0.000 0.822 42 L CB 0.651 42.801 42.059 0.153 0.000 1.186 42 L HN -0.331 7.874 8.230 -0.042 0.000 0.436 43 V N 3.282 123.289 119.914 0.154 0.000 2.823 43 V HA 0.665 5.108 4.120 0.273 -0.159 0.312 43 V C -1.360 174.712 176.094 -0.036 0.000 1.072 43 V CA -2.976 59.406 62.300 0.137 0.000 0.937 43 V CB 3.333 35.212 31.823 0.094 0.000 1.013 43 V HN 0.355 8.585 8.190 0.067 0.000 0.430 44 I N 3.994 124.534 120.570 -0.050 0.000 2.315 44 I HA 0.002 4.058 4.170 -0.190 0.000 0.291 44 I C -0.959 175.060 176.117 -0.162 0.000 1.006 44 I CA -0.237 60.983 61.300 -0.132 0.000 1.265 44 I CB -0.623 37.303 38.000 -0.125 0.000 1.387 44 I HN 0.487 8.721 8.210 0.040 0.000 0.475 45 A N 7.425 130.124 122.820 -0.202 0.000 2.507 45 A HA 0.443 4.673 4.320 -0.150 0.000 0.284 45 A C -2.018 175.577 177.584 0.018 0.000 1.281 45 A CA -1.145 50.747 52.037 -0.241 0.000 0.744 45 A CB 2.836 21.249 19.000 -0.979 0.000 1.332 45 A HN -0.062 7.997 8.150 -0.151 0.000 0.454 46 G N -3.237 105.652 108.800 0.148 0.000 2.785 46 G HA2 -0.253 3.903 3.960 0.326 0.000 0.685 46 G HA3 -0.253 3.909 3.960 0.336 0.000 0.685 46 G C 0.272 175.293 174.900 0.202 0.000 1.480 46 G CA -0.143 45.120 45.100 0.272 0.000 0.915 46 G HN -0.074 8.305 8.290 0.148 0.000 0.576 47 E N 1.094 121.424 120.200 0.216 0.000 2.482 47 E HA -0.088 4.316 4.350 0.090 0.000 0.196 47 E C 0.127 176.755 176.600 0.045 0.000 1.047 47 E CA 1.115 57.591 56.400 0.127 0.000 0.869 47 E CB -0.031 29.743 29.700 0.122 0.000 0.836 47 E HN 0.446 8.963 8.360 0.262 0.000 0.520 48 H N -3.518 115.631 119.070 0.133 0.000 2.594 48 H HA 0.147 4.760 4.556 0.096 0.000 0.279 48 H C -1.216 174.244 175.328 0.221 0.000 1.042 48 H CA -0.178 55.957 56.048 0.145 0.000 1.177 48 H CB 0.326 30.179 29.762 0.152 0.000 1.524 48 H HN -0.373 8.050 8.280 0.352 0.068 0.537 49 N N -2.208 116.633 118.700 0.234 0.000 2.699 49 N HA -0.421 4.473 4.740 0.107 -0.090 0.257 49 N C -1.790 173.824 175.510 0.173 0.000 1.077 49 N CA 1.281 54.443 53.050 0.187 0.000 0.702 49 N CB -2.196 36.408 38.487 0.196 0.000 0.886 49 N HN -0.274 8.057 8.380 0.182 0.159 0.549 50 I N -2.276 118.319 120.570 0.043 0.000 2.377 50 I HA 0.349 4.308 4.170 -0.352 0.000 0.282 50 I C -2.199 173.664 176.117 -0.423 0.000 1.091 50 I CA -2.871 58.292 61.300 -0.229 0.000 1.207 50 I CB 0.200 38.107 38.000 -0.154 0.000 1.429 50 I HN 0.346 8.609 8.210 0.088 0.000 0.491 51 P HA 0.077 4.440 4.420 -0.282 -0.111 0.270 51 P C -1.435 175.517 177.300 -0.580 0.000 1.223 51 P CA -0.551 62.249 63.100 -0.500 0.000 0.785 51 P CB 0.752 32.020 31.700 -0.720 0.000 0.923 52 W N -1.789 119.314 121.300 -0.328 0.000 2.950 52 W HA 0.182 4.864 4.660 0.035 0.000 0.340 52 W C -1.539 174.898 176.519 -0.136 0.000 1.139 52 W CA -1.127 56.134 57.345 -0.139 0.000 1.188 52 W CB 3.098 32.478 29.460 -0.134 0.000 1.426 52 W HN 0.655 8.808 8.180 -0.044 0.000 0.531 53 L N 3.185 124.492 121.223 0.140 0.000 2.283 53 L HA 0.638 5.202 4.340 0.030 -0.206 0.281 53 L C -0.933 176.029 176.870 0.153 0.000 1.033 53 L CA -1.417 53.448 54.840 0.041 0.000 0.848 53 L CB 1.200 43.177 42.059 -0.137 0.000 1.226 53 L HN 0.467 8.827 8.230 0.216 0.000 0.429 54 L N 4.160 125.465 121.223 0.137 0.000 2.439 54 L HA 0.169 4.840 4.340 0.261 -0.174 0.269 54 L C 0.160 177.156 176.870 0.210 0.000 1.179 54 L CA -0.780 54.140 54.840 0.134 0.000 0.828 54 L CB 0.291 42.238 42.059 -0.186 0.000 1.106 54 L HN -0.146 8.137 8.230 0.088 0.000 0.467 55 Y N 5.273 125.657 120.300 0.140 0.000 2.594 55 Y HA -0.130 4.469 4.550 0.082 0.000 0.344 55 Y C -2.045 174.019 175.900 0.274 0.000 1.185 55 Y CA -0.189 58.017 58.100 0.176 0.000 1.565 55 Y CB -1.211 37.342 38.460 0.154 0.000 1.415 55 Y HN 0.018 8.566 8.280 0.446 0.000 0.488 56 L N 6.547 127.941 121.223 0.286 0.000 2.490 56 L HA 0.564 4.876 4.340 -0.047 0.000 0.256 56 L C -2.662 174.112 176.870 -0.160 0.000 1.089 56 L CA -4.192 50.670 54.840 0.037 0.000 0.916 56 L CB 2.427 44.480 42.059 -0.010 0.000 1.188 56 L HN -0.378 8.251 8.230 0.665 0.000 0.476 57 P HA -0.053 3.591 4.420 -1.293 0.000 0.267 57 P C 0.578 177.599 177.300 -0.464 0.000 1.205 57 P CA 0.521 63.238 63.100 -0.639 0.000 0.765 57 P CB 0.112 31.555 31.700 -0.429 0.000 0.828 58 G N 1.994 110.480 108.800 -0.524 0.000 2.153 58 G HA2 -0.507 3.271 3.960 -0.304 0.000 0.252 58 G HA3 -0.507 3.306 3.960 -0.246 0.000 0.252 58 G C -1.543 173.208 174.900 -0.249 0.000 0.994 58 G CA 0.281 45.189 45.100 -0.319 0.000 0.698 58 G HN 0.203 8.035 8.290 -0.762 0.000 0.521 59 K N 1.075 121.303 120.400 -0.286 0.000 2.358 59 K HA 0.243 4.470 4.320 -0.156 0.000 0.260 59 K C -1.242 175.120 176.600 -0.397 0.000 0.956 59 K CA -1.806 54.341 56.287 -0.232 0.000 0.834 59 K CB 1.277 33.682 32.500 -0.159 0.000 1.102 59 K HN -0.680 7.305 8.250 -0.381 0.036 0.431 60 G N 4.550 113.100 108.800 -0.416 0.000 2.501 60 G HA2 -0.320 3.272 3.960 -0.614 0.000 0.213 60 G HA3 -0.320 3.059 3.960 -1.113 -0.086 0.213 60 G C -1.726 172.952 174.900 -0.369 0.000 1.158 60 G CA -0.467 44.211 45.100 -0.703 0.000 1.079 60 G HN -0.175 7.981 8.290 -0.224 0.000 0.586 61 H N -0.742 118.249 119.070 -0.133 0.000 2.864 61 H HA 0.490 5.035 4.556 -0.017 0.000 0.354 61 H C -1.511 173.826 175.328 0.015 0.000 1.208 61 H CA -1.101 54.939 56.048 -0.013 0.000 1.191 61 H CB 3.758 33.558 29.762 0.064 0.000 1.889 61 H HN -0.122 8.072 8.280 -0.144 0.000 0.574 62 C N 1.639 121.058 119.300 0.198 0.000 2.322 62 C HA 0.221 4.889 4.460 0.119 -0.136 0.343 62 C C -0.007 175.089 174.990 0.177 0.000 1.190 62 C CA 0.173 59.271 59.018 0.133 0.000 1.704 62 C CB -0.698 27.087 27.740 0.074 0.000 2.293 62 C HN 0.492 8.850 8.230 0.213 0.000 0.523 63 V N 8.804 128.863 119.914 0.242 0.000 2.446 63 V HA -0.143 4.238 4.120 0.278 -0.094 0.276 63 V C 0.708 177.027 176.094 0.376 0.000 1.030 63 V CA 0.896 63.386 62.300 0.318 0.000 1.033 63 V CB 0.336 32.391 31.823 0.386 0.000 0.993 63 V HN 0.494 8.834 8.190 0.250 0.000 0.477 64 T N 5.480 120.219 114.554 0.307 0.000 2.860 64 T HA -0.021 4.529 4.350 0.334 0.000 0.299 64 T C 0.090 175.009 174.700 0.364 0.000 1.045 64 T CA -0.335 61.954 62.100 0.315 0.000 1.071 64 T CB 0.903 69.885 68.868 0.191 0.000 0.985 64 T HN 0.559 8.949 8.240 0.251 0.000 0.537 65 G N 0.812 109.804 108.800 0.321 0.000 2.356 65 G HA2 0.157 4.163 3.960 -0.063 0.000 0.281 65 G HA3 0.157 4.008 3.960 -0.494 -0.188 0.281 65 G C -3.081 171.807 174.900 -0.020 0.000 1.246 65 G CA 0.651 45.726 45.100 -0.042 0.000 0.889 65 G HN -0.029 8.474 8.290 0.355 0.000 0.486 66 E N -1.355 118.635 120.200 -0.351 0.000 2.416 66 E HA 0.783 5.097 4.350 -0.061 0.000 0.273 66 E C -1.718 174.658 176.600 -0.373 0.000 0.935 66 E CA -2.130 54.104 56.400 -0.276 0.000 0.784 66 E CB 5.221 34.706 29.700 -0.359 0.000 1.301 66 E HN -0.265 7.623 8.360 -0.787 0.000 0.454 67 I N 1.406 121.738 120.570 -0.396 0.000 2.411 67 I HA 0.376 4.696 4.170 -0.033 -0.170 0.284 67 I C -1.454 174.417 176.117 -0.409 0.000 1.012 67 I CA -1.244 59.926 61.300 -0.217 0.000 1.119 67 I CB 1.737 39.711 38.000 -0.043 0.000 1.261 67 I HN 0.059 7.974 8.210 -0.491 0.000 0.448 68 Y N 6.743 127.076 120.300 0.055 0.000 2.328 68 Y HA 0.505 5.260 4.550 0.014 -0.197 0.337 68 Y C -0.184 175.801 175.900 0.141 0.000 1.008 68 Y CA -2.169 55.967 58.100 0.059 0.000 1.129 68 Y CB 1.225 39.717 38.460 0.054 0.000 1.185 68 Y HN 0.487 8.779 8.280 0.020 0.000 0.476 69 E N 3.949 124.327 120.200 0.297 0.000 2.392 69 E HA 0.300 5.067 4.350 0.387 -0.185 0.264 69 E C -0.836 175.886 176.600 0.204 0.000 1.024 69 E CA 0.303 56.879 56.400 0.292 0.000 0.903 69 E CB 1.536 31.370 29.700 0.223 0.000 0.963 69 E HN 0.309 8.814 8.360 0.241 0.000 0.432 70 V N -1.627 118.373 119.914 0.143 0.000 3.007 70 V HA 0.766 5.149 4.120 0.114 -0.195 0.311 70 V C -1.347 174.795 176.094 0.080 0.000 1.120 70 V CA -3.250 59.120 62.300 0.118 0.000 0.980 70 V CB 3.920 35.826 31.823 0.139 0.000 1.033 70 V HN 0.609 8.858 8.190 0.099 0.000 0.429 71 D N 2.004 122.453 120.400 0.082 0.000 2.423 71 D HA 0.055 4.827 4.640 0.054 -0.100 0.255 71 D C 0.637 176.971 176.300 0.057 0.000 1.174 71 D CA -1.340 52.700 54.000 0.067 0.000 1.008 71 D CB 1.430 42.280 40.800 0.083 0.000 1.101 71 D HN -0.259 8.165 8.370 0.090 0.000 0.516 72 E N -1.084 119.140 120.200 0.041 0.000 2.153 72 E HA -0.329 4.034 4.350 0.022 0.000 0.194 72 E C 2.056 178.682 176.600 0.043 0.000 0.988 72 E CA 4.017 60.435 56.400 0.030 0.000 0.811 72 E CB -0.263 29.448 29.700 0.018 0.000 0.746 72 E HN 0.419 8.802 8.360 0.040 0.000 0.466 73 Q N -0.717 119.108 119.800 0.042 0.000 2.083 73 Q HA -0.205 4.171 4.340 0.061 0.000 0.198 73 Q C 2.036 178.101 176.000 0.109 0.000 0.969 73 Q CA 2.538 58.372 55.803 0.052 0.000 0.838 73 Q CB -0.661 28.073 28.738 -0.006 0.000 0.900 73 Q HN -0.856 7.790 8.270 0.034 -0.355 0.436 74 M N 1.708 121.368 119.600 0.101 0.000 2.117 74 M HA -0.170 4.596 4.480 0.208 -0.161 0.262 74 M C 1.951 178.371 176.300 0.201 0.000 1.065 74 M CA 1.959 57.355 55.300 0.159 0.000 1.114 74 M CB -0.578 32.086 32.600 0.106 0.000 1.361 74 M HN 0.207 8.927 8.290 0.069 -0.389 0.408 75 L N -1.954 119.352 121.223 0.139 0.000 2.131 75 L HA -0.334 4.104 4.340 0.163 0.000 0.210 75 L C 1.628 178.571 176.870 0.121 0.000 1.092 75 L CA 2.957 57.871 54.840 0.123 0.000 0.759 75 L CB -0.307 41.781 42.059 0.049 0.000 0.903 75 L HN -0.204 8.092 8.230 0.109 0.000 0.435 76 R N -3.208 117.356 120.500 0.108 0.000 2.100 76 R HA -0.228 4.152 4.340 0.066 0.000 0.220 76 R C 1.864 178.218 176.300 0.089 0.000 1.091 76 R CA 2.808 58.960 56.100 0.087 0.000 0.986 76 R CB 0.264 30.607 30.300 0.072 0.000 0.888 76 R HN -0.633 7.581 8.270 0.106 0.120 0.444 77 F N 1.295 121.271 119.950 0.044 0.000 2.102 77 F HA -0.296 4.245 4.527 0.024 0.000 0.298 77 F C 0.893 176.738 175.800 0.075 0.000 1.105 77 F CA 2.670 60.689 58.000 0.031 0.000 1.239 77 F CB 0.420 39.414 39.000 -0.011 0.000 0.991 77 F HN -0.036 8.325 8.300 0.284 0.109 0.474 78 L N -3.599 117.540 121.223 -0.141 0.000 2.265 78 L HA -0.392 3.770 4.340 -0.297 0.000 0.215 78 L C 1.574 178.314 176.870 -0.215 0.000 1.117 78 L CA 2.622 57.378 54.840 -0.140 0.000 0.782 78 L CB -0.895 41.288 42.059 0.206 0.000 0.914 78 L HN -0.113 8.230 8.230 0.189 0.000 0.441 79 D N -4.238 116.138 120.400 -0.041 0.000 2.338 79 D HA -0.093 4.570 4.640 0.039 0.000 0.239 79 D C 0.201 176.440 176.300 -0.101 0.000 1.095 79 D CA 1.568 55.572 54.000 0.006 0.000 0.888 79 D CB -0.344 40.518 40.800 0.104 0.000 0.899 79 D HN -0.328 7.876 8.370 0.013 0.173 0.525 80 D N -1.534 118.743 120.400 -0.206 0.000 2.123 80 D HA 0.013 4.580 4.640 -0.122 0.000 0.323 80 D C 1.016 177.187 176.300 -0.216 0.000 1.075 80 D CA 1.046 54.941 54.000 -0.175 0.000 0.892 80 D CB 1.217 41.945 40.800 -0.120 0.000 1.716 80 D HN -0.450 7.527 8.370 -0.300 0.213 0.531 81 F N 2.621 122.212 119.950 -0.599 0.000 2.259 81 F HA -0.110 4.182 4.527 -0.391 0.000 0.298 81 F C 0.123 175.715 175.800 -0.346 0.000 1.088 81 F CA 2.037 59.704 58.000 -0.554 0.000 1.358 81 F CB 0.676 39.087 39.000 -0.982 0.000 1.040 81 F HN 0.203 8.184 8.300 -0.533 0.000 0.505 82 E N -4.956 114.921 120.200 -0.539 0.000 2.465 82 E HA 0.004 3.954 4.350 -0.667 0.000 0.191 82 E C -0.889 175.543 176.600 -0.279 0.000 1.053 82 E CA -0.248 55.820 56.400 -0.554 0.000 0.869 82 E CB 0.251 29.476 29.700 -0.792 0.000 0.977 82 E HN -0.736 7.325 8.360 -0.468 0.018 0.483 83 D N -2.989 117.273 120.400 -0.230 0.000 3.018 83 D HA -0.409 4.168 4.640 -0.104 0.000 0.224 83 D C -1.005 175.263 176.300 -0.054 0.000 1.185 83 D CA 1.565 55.495 54.000 -0.115 0.000 0.858 83 D CB -0.801 39.947 40.800 -0.087 0.000 1.112 83 D HN -0.518 7.614 8.370 -0.265 0.079 0.415 84 C N -4.342 114.919 119.300 -0.065 0.000 2.703 84 C HA 0.193 4.880 4.460 0.090 -0.173 0.411 84 C C -0.141 174.866 174.990 0.028 0.000 1.290 84 C CA -2.536 56.504 59.018 0.037 0.000 2.054 84 C CB 0.109 27.907 27.740 0.097 0.000 2.732 84 C HN -0.071 7.992 8.230 -0.180 0.060 0.650 85 P HA 0.005 4.642 4.420 0.128 -0.141 0.241 85 P C -0.490 176.846 177.300 0.060 0.000 1.191 85 P CA 0.602 63.748 63.100 0.076 0.000 0.771 85 P CB 0.641 32.372 31.700 0.051 0.000 0.929 86 S N -0.657 115.063 115.700 0.033 0.000 2.344 86 S HA -0.261 4.212 4.470 0.005 0.000 0.217 86 S C 0.595 175.214 174.600 0.032 0.000 1.033 86 S CA 2.045 60.255 58.200 0.017 0.000 1.017 86 S CB 0.141 63.343 63.200 0.003 0.000 0.941 86 S HN -0.431 7.833 8.310 0.021 0.058 0.430 87 M N -0.959 118.671 119.600 0.051 0.000 2.111 87 M HA -0.270 4.300 4.480 0.149 0.000 0.257 87 M C 0.146 176.510 176.300 0.107 0.000 1.096 87 M CA 3.169 58.525 55.300 0.092 0.000 1.117 87 M CB 1.028 33.627 32.600 -0.001 0.000 1.265 87 M HN -0.616 7.576 8.290 0.033 0.118 0.427 88 Y N -7.059 113.383 120.300 0.238 0.000 2.496 88 Y HA 0.164 5.046 4.550 0.390 -0.098 0.325 88 Y C -0.678 175.364 175.900 0.236 0.000 1.271 88 Y CA -0.455 57.809 58.100 0.274 0.000 1.368 88 Y CB 1.825 40.393 38.460 0.181 0.000 1.415 88 Y HN -0.744 7.652 8.280 0.195 0.000 0.527 89 Q N -4.297 115.771 119.800 0.447 0.000 2.397 89 Q HA 0.338 4.849 4.340 0.284 0.000 0.275 89 Q C -1.259 174.847 176.000 0.177 0.000 1.090 89 Q CA -1.325 54.643 55.803 0.275 0.000 0.809 89 Q CB 4.047 32.855 28.738 0.117 0.000 1.362 89 Q HN 0.735 9.210 8.270 0.511 0.102 0.431 90 R N 4.526 125.002 120.500 -0.041 0.000 2.340 90 R HA 0.324 4.319 4.340 -0.828 -0.153 0.300 90 R C -0.502 175.652 176.300 -0.244 0.000 1.069 90 R CA -0.124 55.697 56.100 -0.464 0.000 0.984 90 R CB 0.269 30.231 30.300 -0.563 0.000 1.003 90 R HN 0.519 8.822 8.270 0.055 0.000 0.459 91 T N 7.017 121.437 114.554 -0.223 0.000 2.841 91 T HA 0.231 4.494 4.350 -0.145 0.000 0.296 91 T C -2.488 172.226 174.700 0.023 0.000 1.166 91 T CA -1.273 60.709 62.100 -0.196 0.000 1.007 91 T CB 3.464 71.997 68.868 -0.558 0.000 1.253 91 T HN 0.910 8.987 8.240 -0.273 0.000 0.511 92 A N 1.893 124.739 122.820 0.044 0.000 2.317 92 A HA 1.029 5.506 4.320 -0.058 -0.192 0.327 92 A C -1.617 176.039 177.584 0.119 0.000 1.178 92 A CA -1.762 50.298 52.037 0.039 0.000 0.817 92 A CB 2.243 21.274 19.000 0.051 0.000 1.189 92 A HN 0.444 8.573 8.150 -0.036 0.000 0.489 93 L N -1.767 119.504 121.223 0.080 0.000 2.397 93 L HA 0.640 5.163 4.340 0.305 0.000 0.251 93 L C -2.409 174.504 176.870 0.072 0.000 1.064 93 L CA -2.450 52.511 54.840 0.202 0.000 0.859 93 L CB 2.982 45.210 42.059 0.283 0.000 1.468 93 L HN 0.287 8.494 8.230 -0.038 0.000 0.411 94 Q N -0.074 119.782 119.800 0.092 0.000 2.274 94 Q HA 0.458 4.927 4.340 -0.053 -0.161 0.256 94 Q C -0.718 175.235 176.000 -0.079 0.000 0.927 94 Q CA -0.975 54.817 55.803 -0.017 0.000 0.939 94 Q CB 0.970 29.691 28.738 -0.029 0.000 1.201 94 Q HN -0.273 8.354 8.270 0.199 -0.237 0.426 95 V N 7.322 127.142 119.914 -0.157 0.000 2.443 95 V HA 0.291 4.338 4.120 -0.350 -0.138 0.293 95 V C -1.914 174.068 176.094 -0.188 0.000 1.021 95 V CA -1.588 60.541 62.300 -0.285 0.000 0.848 95 V CB 2.707 34.282 31.823 -0.413 0.000 0.998 95 V HN 1.012 9.122 8.190 -0.134 0.000 0.424 96 Q N 8.521 128.225 119.800 -0.160 0.000 2.274 96 Q HA -0.027 4.441 4.340 -0.088 -0.181 0.280 96 Q C -1.237 174.725 176.000 -0.063 0.000 1.047 96 Q CA -0.186 55.561 55.803 -0.094 0.000 0.907 96 Q CB 1.200 29.901 28.738 -0.062 0.000 1.171 96 Q HN 0.820 8.873 8.270 -0.194 0.101 0.381 97 V N 7.487 127.382 119.914 -0.033 0.000 2.439 97 V HA -0.200 4.087 4.120 0.065 -0.127 0.271 97 V C -1.075 175.044 176.094 0.041 0.000 1.040 97 V CA 0.777 63.098 62.300 0.034 0.000 1.002 97 V CB 0.152 32.001 31.823 0.042 0.000 1.000 97 V HN 0.029 8.072 8.190 -0.056 0.113 0.477 98 L N 7.460 128.719 121.223 0.060 0.000 2.375 98 L HA 0.062 4.431 4.340 0.050 0.000 0.215 98 L C -0.366 176.545 176.870 0.069 0.000 1.108 98 L CA 0.136 55.013 54.840 0.063 0.000 0.830 98 L CB -0.227 41.880 42.059 0.080 0.000 0.959 98 L HN 0.813 8.966 8.230 0.072 0.121 0.457 99 E N -4.133 116.107 120.200 0.067 0.000 2.375 99 E HA 0.126 4.526 4.350 0.084 0.000 0.280 99 E C -2.438 174.201 176.600 0.065 0.000 0.972 99 E CA -0.680 55.755 56.400 0.059 0.000 0.782 99 E CB 3.342 33.069 29.700 0.046 0.000 1.229 99 E HN -0.701 7.699 8.360 0.067 0.000 0.439 100 W N 5.287 126.520 121.300 -0.111 0.000 2.554 100 W HA 0.366 4.904 4.660 -0.204 0.000 0.324 100 W C -1.634 174.815 176.519 -0.117 0.000 1.018 100 W CA -0.856 56.403 57.345 -0.144 0.000 1.243 100 W CB 2.395 31.786 29.460 -0.116 0.000 1.345 100 W HN 0.520 8.786 8.180 0.144 0.000 0.441 101 E N 6.654 126.363 120.200 -0.820 0.000 2.081 101 E HA 0.209 4.400 4.350 -0.266 0.000 0.276 101 E C -0.134 176.108 176.600 -0.597 0.000 0.950 101 E CA -1.229 54.856 56.400 -0.524 0.000 0.776 101 E CB 0.547 30.011 29.700 -0.394 0.000 1.094 101 E HN 0.284 7.935 8.360 -1.181 0.000 0.402 102 G N 6.462 115.110 108.800 -0.253 0.000 2.466 102 G HA2 -0.385 3.560 3.960 -0.025 0.000 0.316 102 G HA3 -0.385 3.504 3.960 -0.118 0.000 0.316 102 G C -2.251 172.722 174.900 0.121 0.000 1.270 102 G CA -0.825 44.227 45.100 -0.081 0.000 0.982 102 G HN 0.052 8.262 8.290 -0.133 0.000 0.506 103 D N -0.233 120.262 120.400 0.158 0.000 2.398 103 D HA 0.038 4.801 4.640 0.204 0.000 0.247 103 D C 0.727 177.258 176.300 0.385 0.000 1.227 103 D CA -0.022 54.110 54.000 0.220 0.000 0.980 103 D CB 0.440 41.320 40.800 0.132 0.000 1.106 103 D HN -0.035 8.393 8.370 0.096 0.000 0.493 104 G N -0.244 108.706 108.800 0.251 0.000 2.470 104 G HA2 -0.263 3.744 3.960 0.078 0.000 0.286 104 G HA3 -0.263 3.863 3.960 0.277 0.000 0.286 104 G C -1.584 173.276 174.900 -0.066 0.000 1.115 104 G CA 0.145 45.353 45.100 0.179 0.000 1.122 104 G HN 0.161 8.546 8.290 0.159 0.000 0.522 105 D N 0.342 120.592 120.400 -0.249 0.000 2.499 105 D HA 0.165 4.012 4.640 -1.322 0.000 0.225 105 D C -0.226 175.767 176.300 -0.511 0.000 1.124 105 D CA -2.370 51.280 54.000 -0.582 0.000 0.938 105 D CB 0.529 41.201 40.800 -0.214 0.000 1.014 105 D HN -0.362 7.971 8.370 -0.062 0.000 0.517 106 P HA -0.045 4.187 4.420 -0.313 0.000 0.236 106 P C 0.170 177.288 177.300 -0.304 0.000 1.172 106 P CA -0.113 62.726 63.100 -0.436 0.000 0.759 106 P CB 0.275 31.679 31.700 -0.494 0.000 0.843 107 G N 0.839 109.464 108.800 -0.291 0.000 2.728 107 G HA2 -0.314 3.555 3.960 -0.152 0.000 0.294 107 G HA3 -0.314 3.554 3.960 -0.153 0.000 0.294 107 G C -1.994 172.796 174.900 -0.184 0.000 1.342 107 G CA -0.522 44.465 45.100 -0.188 0.000 0.866 107 G HN -0.621 7.663 8.290 -0.364 -0.211 0.534 108 D N -0.803 119.526 120.400 -0.119 0.000 2.371 108 D HA -0.131 4.460 4.640 -0.081 0.000 0.234 108 D C -0.363 175.881 176.300 -0.094 0.000 1.049 108 D CA 1.698 55.645 54.000 -0.088 0.000 0.907 108 D CB 0.299 41.065 40.800 -0.056 0.000 0.891 108 D HN 0.079 8.390 8.370 -0.098 0.000 0.531 109 S N -2.921 112.706 115.700 -0.123 0.000 2.627 109 S HA 0.472 5.070 4.470 -0.116 -0.198 0.283 109 S C -1.744 172.753 174.600 -0.172 0.000 1.127 109 S CA -0.748 57.375 58.200 -0.128 0.000 0.863 109 S CB 2.737 65.874 63.200 -0.106 0.000 1.121 109 S HN -0.821 7.312 8.310 -0.141 0.092 0.479 110 V N 1.155 120.970 119.914 -0.164 0.000 3.074 110 V HA 0.357 4.351 4.120 -0.209 0.000 0.314 110 V C -2.191 173.823 176.094 -0.134 0.000 1.117 110 V CA -2.605 59.587 62.300 -0.179 0.000 1.014 110 V CB 3.825 35.529 31.823 -0.199 0.000 1.057 110 V HN 0.844 8.839 8.190 -0.139 0.112 0.438 111 Q N 4.564 124.282 119.800 -0.136 0.000 2.430 111 Q HA 0.598 5.074 4.340 -0.130 -0.215 0.245 111 Q C -0.733 175.126 176.000 -0.235 0.000 1.021 111 Q CA -1.392 54.314 55.803 -0.161 0.000 0.867 111 Q CB -0.490 28.155 28.738 -0.154 0.000 1.210 111 Q HN 0.217 8.403 8.270 -0.140 0.000 0.487 112 C N 4.497 123.678 119.300 -0.199 0.000 2.325 112 C HA 0.187 4.650 4.460 -0.213 -0.131 0.370 112 C C -0.696 174.047 174.990 -0.412 0.000 1.217 112 C CA -0.940 57.959 59.018 -0.199 0.000 2.254 112 C CB 2.935 30.711 27.740 0.060 0.000 2.282 112 C HN -0.185 7.958 8.230 -0.144 0.000 0.564 113 F N -0.973 119.019 119.950 0.071 0.000 2.379 113 F HA 0.787 5.479 4.527 -0.049 -0.193 0.332 113 F C -0.405 175.389 175.800 -0.011 0.000 1.096 113 F CA -0.595 57.393 58.000 -0.019 0.000 1.105 113 F CB 1.434 40.391 39.000 -0.071 0.000 1.189 113 F HN -0.210 8.059 8.300 -0.053 0.000 0.515 114 V N -3.017 116.935 119.914 0.062 0.000 3.147 114 V HA 0.213 4.376 4.120 0.072 0.000 0.306 114 V C -1.998 173.951 176.094 -0.241 0.000 1.209 114 V CA -1.732 60.562 62.300 -0.010 0.000 1.023 114 V CB 4.867 36.708 31.823 0.029 0.000 1.059 114 V HN 0.476 8.686 8.190 0.033 0.000 0.435 115 Y N 2.514 122.780 120.300 -0.056 0.000 2.336 115 Y HA 0.582 5.287 4.550 -0.041 -0.179 0.335 115 Y C 0.375 176.211 175.900 -0.106 0.000 1.046 115 Y CA 0.402 58.424 58.100 -0.130 0.000 1.198 115 Y CB 0.728 38.975 38.460 -0.354 0.000 1.182 115 Y HN 0.572 8.877 8.280 0.041 0.000 0.502 116 T N -0.173 114.494 114.554 0.189 0.000 2.742 116 T HA 0.740 5.369 4.350 0.238 -0.136 0.282 116 T C -1.229 173.745 174.700 0.456 0.000 1.025 116 T CA -2.378 59.863 62.100 0.235 0.000 1.020 116 T CB 3.159 72.032 68.868 0.010 0.000 1.317 116 T HN 0.886 9.238 8.240 0.186 0.000 0.538 117 T N -0.959 113.843 114.554 0.413 0.000 2.912 117 T HA 0.389 5.082 4.350 0.296 -0.165 0.299 117 T C -1.805 173.130 174.700 0.392 0.000 1.052 117 T CA -1.562 60.759 62.100 0.369 0.000 0.996 117 T CB 2.264 71.358 68.868 0.376 0.000 1.070 117 T HN -0.052 8.409 8.240 0.369 0.000 0.465 118 A N 6.207 129.191 122.820 0.273 0.000 2.431 118 A HA 0.461 5.092 4.320 0.518 0.000 0.239 118 A C -0.053 177.447 177.584 -0.139 0.000 1.230 118 A CA 0.322 52.505 52.037 0.244 0.000 0.928 118 A CB 1.415 20.517 19.000 0.171 0.000 1.006 118 A HN 0.333 8.830 8.150 0.170 -0.246 0.520 119 T N -1.763 112.698 114.554 -0.155 0.000 3.176 119 T HA 0.083 4.209 4.350 -0.373 0.000 0.263 119 T C -0.543 173.881 174.700 -0.459 0.000 1.021 119 T CA -0.696 61.216 62.100 -0.313 0.000 0.905 119 T CB -0.099 68.666 68.868 -0.172 0.000 1.057 119 T HN -0.707 7.541 8.240 0.012 0.000 0.558 120 Y N -0.867 119.288 120.300 -0.242 0.000 2.330 120 Y HA -0.081 4.053 4.550 -0.694 0.000 0.341 120 Y C -0.889 174.720 175.900 -0.484 0.000 1.278 120 Y CA -2.630 55.206 58.100 -0.441 0.000 1.453 120 Y CB -0.078 38.268 38.460 -0.190 0.000 1.342 120 Y HN -0.838 6.852 8.280 -0.842 0.086 0.590 121 A N 1.333 123.782 122.820 -0.617 0.000 2.322 121 A HA 0.253 4.350 4.320 -0.372 0.000 0.269 121 A C -0.724 176.705 177.584 -0.259 0.000 1.094 121 A CA -2.320 49.424 52.037 -0.489 0.000 0.807 121 A CB -0.144 18.454 19.000 -0.671 0.000 1.047 121 A HN 0.444 7.933 8.150 -1.102 0.000 0.487 122 P HA -0.135 4.224 4.420 -0.101 0.000 0.221 122 P C 0.872 177.818 177.300 -0.590 0.000 1.150 122 P CA 1.977 64.948 63.100 -0.215 0.000 0.800 122 P CB -0.154 31.496 31.700 -0.083 0.000 0.787 123 E N -0.923 119.083 120.200 -0.324 0.000 2.171 123 E HA -0.251 4.010 4.350 -0.148 0.000 0.197 123 E C 2.462 179.027 176.600 -0.057 0.000 0.997 123 E CA 2.702 59.017 56.400 -0.141 0.000 0.810 123 E CB -1.523 28.276 29.700 0.166 0.000 0.738 123 E HN 0.654 8.873 8.360 -0.191 0.027 0.467 124 W N -2.229 118.905 121.300 -0.276 0.000 2.800 124 W HA 0.019 4.616 4.660 -0.105 0.000 0.249 124 W C 0.529 176.908 176.519 -0.233 0.000 1.294 124 W CA -0.014 57.219 57.345 -0.187 0.000 1.402 124 W CB -0.367 29.001 29.460 -0.153 0.000 1.126 124 W HN -0.496 7.644 8.180 -0.012 0.033 0.652 125 L N -4.161 116.923 121.223 -0.232 0.000 2.446 125 L HA 0.001 4.329 4.340 -0.020 0.000 0.219 125 L C 0.422 177.174 176.870 -0.198 0.000 1.116 125 L CA 0.550 55.259 54.840 -0.218 0.000 0.844 125 L CB -0.613 41.294 42.059 -0.254 0.000 0.970 125 L HN -0.352 7.437 8.230 -0.453 0.169 0.457 126 F N -4.938 115.039 119.950 0.046 0.000 2.710 126 F HA -0.084 4.415 4.527 -0.046 0.000 0.298 126 F C 0.603 176.365 175.800 -0.063 0.000 1.137 126 F CA -0.837 57.156 58.000 -0.012 0.000 1.444 126 F CB -0.322 38.691 39.000 0.023 0.000 1.111 126 F HN -0.866 6.866 8.300 -0.695 0.151 0.580 127 L N 0.133 121.376 121.223 0.034 0.000 2.464 127 L HA 0.040 4.403 4.340 0.039 0.000 0.264 127 L C -1.411 175.330 176.870 -0.215 0.000 1.199 127 L CA -1.640 53.190 54.840 -0.017 0.000 0.818 127 L CB -0.095 41.970 42.059 0.011 0.000 1.102 127 L HN -0.898 7.167 8.230 0.007 0.169 0.473 128 P HA 0.110 4.278 4.420 -0.420 0.000 0.276 128 P C -1.922 175.274 177.300 -0.174 0.000 1.244 128 P CA -0.757 62.194 63.100 -0.249 0.000 0.801 128 P CB 1.024 32.675 31.700 -0.081 0.000 1.006 129 Y N -2.433 117.773 120.300 -0.156 0.000 2.457 129 Y HA 0.913 5.748 4.550 0.053 -0.253 0.333 129 Y C 0.171 175.928 175.900 -0.238 0.000 1.119 129 Y CA -2.982 55.067 58.100 -0.085 0.000 1.143 129 Y CB 2.544 40.954 38.460 -0.083 0.000 1.230 129 Y HN -0.053 8.053 8.280 -0.291 0.000 0.469 130 H N 0.230 119.560 119.070 0.433 0.000 2.949 130 H HA 0.368 5.125 4.556 0.334 0.000 0.356 130 H C -1.240 174.257 175.328 0.282 0.000 1.212 130 H CA -1.145 55.106 56.048 0.338 0.000 1.136 130 H CB 3.907 33.838 29.762 0.282 0.000 1.869 130 H HN -0.045 8.519 8.280 0.474 0.000 0.556 131 E N -2.056 118.328 120.200 0.308 0.000 2.511 131 E HA 0.197 4.672 4.350 0.209 0.000 0.209 131 E C -1.241 175.495 176.600 0.227 0.000 0.986 131 E CA 0.058 56.574 56.400 0.193 0.000 0.974 131 E CB 1.645 31.367 29.700 0.037 0.000 1.030 131 E HN 0.395 8.948 8.360 0.321 0.000 0.490 132 S N -3.565 112.299 115.700 0.272 0.000 2.656 132 S HA 0.239 4.880 4.470 0.286 0.000 0.273 132 S C -1.673 173.130 174.600 0.338 0.000 1.168 132 S CA -0.720 57.643 58.200 0.272 0.000 0.817 132 S CB 2.436 65.754 63.200 0.196 0.000 1.146 132 S HN -0.591 7.914 8.310 0.324 0.000 0.475 133 Y N 1.875 122.272 120.300 0.162 0.000 2.333 133 Y HA 0.195 4.789 4.550 0.074 0.000 0.324 133 Y C -2.594 173.365 175.900 0.098 0.000 1.033 133 Y CA -0.129 58.042 58.100 0.119 0.000 1.224 133 Y CB 1.648 40.202 38.460 0.157 0.000 1.120 133 Y HN 0.217 8.686 8.280 0.315 0.000 0.457 134 D N 7.609 127.846 120.400 -0.271 0.000 2.855 134 D HA 0.318 4.808 4.640 -0.251 0.000 0.241 134 D C -0.467 175.688 176.300 -0.240 0.000 1.277 134 D CA -0.035 53.834 54.000 -0.219 0.000 0.918 134 D CB 3.762 44.541 40.800 -0.036 0.000 1.462 134 D HN 0.279 8.576 8.370 -0.122 0.000 0.559 135 S N 3.768 119.313 115.700 -0.259 0.000 2.419 135 S HA -0.329 4.045 4.470 -0.160 0.000 0.235 135 S C 0.806 175.377 174.600 -0.047 0.000 1.019 135 S CA 2.671 60.785 58.200 -0.144 0.000 0.982 135 S CB 0.213 63.355 63.200 -0.097 0.000 0.789 135 S HN 0.730 9.248 8.310 -0.281 -0.377 0.490 136 E N -2.607 117.569 120.200 -0.039 0.000 2.333 136 E HA -0.108 4.236 4.350 -0.011 0.000 0.198 136 E C 0.872 177.475 176.600 0.005 0.000 1.007 136 E CA 0.607 56.999 56.400 -0.013 0.000 0.845 136 E CB -0.074 29.616 29.700 -0.015 0.000 0.766 136 E HN 0.171 8.479 8.360 -0.059 0.017 0.507 137 G N 0.229 109.049 108.800 0.034 0.000 2.527 137 G HA2 0.066 4.011 3.960 -0.025 0.000 0.248 137 G HA3 0.066 4.068 3.960 0.069 0.000 0.248 137 G C -1.054 173.846 174.900 -0.000 0.000 1.231 137 G CA -1.302 43.810 45.100 0.020 0.000 0.838 137 G HN -0.403 7.735 8.290 0.036 0.173 0.570 138 P HA -0.141 4.270 4.420 -0.016 0.000 0.234 138 P C -0.058 177.232 177.300 -0.018 0.000 1.167 138 P CA 0.859 63.922 63.100 -0.061 0.000 0.763 138 P CB -0.213 31.442 31.700 -0.076 0.000 0.835 139 H N -2.021 117.062 119.070 0.021 0.000 2.321 139 H HA -0.236 4.345 4.556 0.043 0.000 0.295 139 H C 1.425 176.769 175.328 0.027 0.000 1.102 139 H CA 1.024 57.089 56.048 0.028 0.000 1.266 139 H CB -0.174 29.597 29.762 0.015 0.000 1.363 139 H HN -0.252 7.795 8.280 -0.317 0.043 0.492 140 G N -2.376 106.525 108.800 0.168 0.000 2.176 140 G HA2 -0.382 3.623 3.960 0.075 0.000 0.253 140 G HA3 -0.382 3.627 3.960 0.081 0.000 0.253 140 G C -0.781 174.170 174.900 0.085 0.000 0.979 140 G CA 0.311 45.470 45.100 0.098 0.000 0.641 140 G HN 0.110 8.498 8.290 0.188 0.015 0.530 141 L N -2.209 119.069 121.223 0.091 0.000 2.287 141 L HA 0.385 4.759 4.340 0.057 0.000 0.280 141 L C -0.818 176.086 176.870 0.056 0.000 1.055 141 L CA -0.947 53.925 54.840 0.052 0.000 0.863 141 L CB -1.262 40.810 42.059 0.021 0.000 1.245 141 L HN -0.392 7.855 8.230 0.141 0.068 0.432 142 R N 3.139 123.687 120.500 0.080 0.000 2.873 142 R HA 0.169 4.563 4.340 0.090 0.000 0.264 142 R C -1.075 175.347 176.300 0.204 0.000 1.026 142 R CA -1.614 54.548 56.100 0.103 0.000 1.002 142 R CB 1.912 32.243 30.300 0.052 0.000 1.174 142 R HN -0.169 8.143 8.270 0.071 0.000 0.488 143 Y N 0.307 120.672 120.300 0.108 0.000 2.497 143 Y HA -0.272 4.655 4.550 0.161 -0.280 0.334 143 Y C -0.357 175.608 175.900 0.109 0.000 1.199 143 Y CA -0.075 58.113 58.100 0.147 0.000 1.425 143 Y CB 0.978 39.550 38.460 0.187 0.000 1.291 143 Y HN 0.055 8.513 8.280 0.296 0.000 0.562 144 N N 6.185 124.787 118.700 -0.164 0.000 2.851 144 N HA 0.462 5.094 4.740 -0.181 0.000 0.248 144 N C -1.952 173.308 175.510 -0.416 0.000 1.221 144 N CA -2.184 50.738 53.050 -0.213 0.000 0.847 144 N CB 0.675 39.123 38.487 -0.065 0.000 1.150 144 N HN -0.299 8.099 8.380 0.029 0.000 0.507 145 P HA 0.260 4.387 4.420 -0.489 0.000 0.215 145 P C -0.217 176.989 177.300 -0.156 0.000 1.144 145 P CA 1.785 64.590 63.100 -0.491 0.000 0.874 145 P CB 0.733 32.155 31.700 -0.464 0.000 0.796 146 R N -3.777 116.663 120.500 -0.100 0.000 2.541 146 R HA 0.054 4.380 4.340 -0.024 0.000 0.332 146 R C -0.242 176.041 176.300 -0.028 0.000 0.951 146 R CA -0.023 56.055 56.100 -0.037 0.000 1.136 146 R CB 0.858 31.150 30.300 -0.013 0.000 1.449 146 R HN -0.229 7.970 8.270 -0.119 0.000 0.531 147 E N -1.556 118.618 120.200 -0.043 0.000 4.575 147 E HA -0.511 3.818 4.350 -0.035 0.000 0.193 147 E C 0.408 176.999 176.600 -0.015 0.000 1.367 147 E CA 3.252 59.634 56.400 -0.030 0.000 2.210 147 E CB -2.313 27.372 29.700 -0.026 0.000 1.926 147 E HN 0.572 8.887 8.360 -0.075 0.000 0.284 148 N N -0.105 118.589 118.700 -0.010 0.000 2.137 148 N HA -0.255 4.482 4.740 -0.005 0.000 0.190 148 N C 0.246 175.752 175.510 -0.006 0.000 1.017 148 N CA 0.852 53.898 53.050 -0.006 0.000 0.859 148 N CB 0.582 39.067 38.487 -0.003 0.000 1.002 148 N HN -0.127 8.191 8.380 -0.010 0.056 0.428 149 R N 0.000 120.496 120.500 -0.007 0.000 2.786 149 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 149 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 149 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 149 R HN 0.000 8.113 8.270 -0.009 0.151 0.535