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 1c06_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLSEYGLQL QEKQKLRHMY GVNERQFRKT FEEAGKMPGK HGENFMILLE DATA SEQUENCE SRLDNLVYRL GLARTRRQAR QLVTHGHILV DGSRVNIPSY RVKPGQTIAV DATA SEQUENCE REKSRNLQVI KEALEANNYI PDYLSFDPEK MEGTYTRLPE RSELPAEINE DATA SEQUENCE ALIVEFYSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 K N 1.141 121.552 120.400 0.019 0.000 2.136 2 K HA 0.067 4.395 4.320 0.013 0.000 0.237 2 K C -0.152 176.465 176.600 0.028 0.000 1.048 2 K CA -0.516 55.783 56.287 0.019 0.000 0.880 2 K CB 0.417 32.927 32.500 0.018 0.000 1.105 2 K HN -0.303 7.958 8.250 0.018 0.000 0.507 3 L N 0.513 121.749 121.223 0.022 0.000 2.543 3 L HA -0.115 4.241 4.340 0.026 0.000 0.285 3 L C 0.069 176.961 176.870 0.038 0.000 1.236 3 L CA 0.831 55.686 54.840 0.025 0.000 0.871 3 L CB -0.028 42.039 42.059 0.013 0.000 1.121 3 L HN 0.042 8.281 8.230 0.016 0.000 0.501 4 S N 0.226 115.954 115.700 0.047 0.000 2.611 4 S HA -0.035 4.455 4.470 0.034 0.000 0.268 4 S C -0.278 174.333 174.600 0.019 0.000 1.156 4 S CA -0.627 57.608 58.200 0.059 0.000 0.817 4 S CB 1.604 64.899 63.200 0.158 0.000 1.122 4 S HN -0.572 7.763 8.310 0.042 0.000 0.466 5 E N 2.748 122.909 120.200 -0.066 0.000 2.152 5 E HA -0.152 4.154 4.350 -0.074 0.000 0.192 5 E C 1.345 177.872 176.600 -0.122 0.000 0.983 5 E CA 2.074 58.395 56.400 -0.133 0.000 0.818 5 E CB 0.045 29.605 29.700 -0.234 0.000 0.758 5 E HN 0.629 8.934 8.360 -0.090 0.000 0.467 6 Y N -1.043 119.264 120.300 0.011 0.000 2.228 6 Y HA -0.401 4.168 4.550 0.031 0.000 0.285 6 Y C 2.079 177.989 175.900 0.017 0.000 1.178 6 Y CA 2.762 60.875 58.100 0.021 0.000 1.202 6 Y CB -0.448 38.023 38.460 0.018 0.000 0.974 6 Y HN -0.548 7.608 8.280 -0.180 0.016 0.527 7 G N -2.736 106.149 108.800 0.143 0.000 2.395 7 G HA2 -0.272 3.733 3.960 0.074 0.000 0.214 7 G HA3 -0.272 3.720 3.960 0.054 0.000 0.214 7 G C 0.696 175.606 174.900 0.018 0.000 1.177 7 G CA 1.155 46.297 45.100 0.069 0.000 0.794 7 G HN -0.704 7.644 8.290 0.137 0.025 0.532 8 L N 0.850 122.076 121.223 0.004 0.000 2.129 8 L HA -0.543 3.787 4.340 -0.017 0.000 0.212 8 L C 2.194 179.048 176.870 -0.026 0.000 1.087 8 L CA 2.632 57.463 54.840 -0.016 0.000 0.757 8 L CB -1.034 41.013 42.059 -0.021 0.000 0.896 8 L HN -0.821 7.413 8.230 0.008 0.000 0.434 9 Q N -1.448 118.341 119.800 -0.019 0.000 1.941 9 Q HA -0.352 3.969 4.340 -0.031 0.000 0.201 9 Q C 2.545 178.471 176.000 -0.124 0.000 0.982 9 Q CA 2.846 58.628 55.803 -0.035 0.000 0.839 9 Q CB -0.219 28.535 28.738 0.027 0.000 0.904 9 Q HN -0.511 7.735 8.270 -0.001 0.024 0.427 10 L N -1.090 120.040 121.223 -0.155 0.000 2.270 10 L HA -0.379 3.557 4.340 -0.674 0.000 0.217 10 L C 1.799 178.530 176.870 -0.232 0.000 1.107 10 L CA 2.404 57.036 54.840 -0.347 0.000 0.772 10 L CB -0.468 41.461 42.059 -0.217 0.000 0.902 10 L HN -0.648 7.558 8.230 -0.039 0.000 0.439 11 Q N -0.732 118.995 119.800 -0.121 0.000 1.994 11 Q HA -0.364 3.930 4.340 -0.076 0.000 0.198 11 Q C 2.097 178.060 176.000 -0.060 0.000 0.976 11 Q CA 3.414 59.171 55.803 -0.076 0.000 0.828 11 Q CB -0.123 28.590 28.738 -0.042 0.000 0.894 11 Q HN -0.014 8.038 8.270 -0.089 0.165 0.432 12 E N -1.511 118.661 120.200 -0.046 0.000 2.219 12 E HA -0.420 3.943 4.350 0.022 0.000 0.198 12 E C 2.330 178.936 176.600 0.009 0.000 0.998 12 E CA 2.842 59.243 56.400 0.001 0.000 0.818 12 E CB -0.698 29.013 29.700 0.018 0.000 0.741 12 E HN -0.276 8.054 8.360 -0.050 0.000 0.477 13 K N -0.747 119.593 120.400 -0.099 0.000 2.062 13 K HA -0.360 3.955 4.320 -0.009 0.000 0.205 13 K C 2.022 178.530 176.600 -0.154 0.000 1.051 13 K CA 3.567 59.748 56.287 -0.176 0.000 0.941 13 K CB -0.158 32.046 32.500 -0.493 0.000 0.719 13 K HN -0.504 7.525 8.250 -0.160 0.124 0.440 14 Q N -1.448 118.285 119.800 -0.113 0.000 1.942 14 Q HA -0.298 4.024 4.340 -0.029 0.000 0.203 14 Q C 2.958 179.127 176.000 0.282 0.000 0.987 14 Q CA 3.294 59.127 55.803 0.049 0.000 0.844 14 Q CB -0.149 28.625 28.738 0.059 0.000 0.911 14 Q HN -0.405 7.691 8.270 -0.141 0.089 0.423 15 K N -0.429 120.072 120.400 0.170 0.000 2.089 15 K HA -0.385 4.024 4.320 0.149 0.000 0.210 15 K C 2.113 178.827 176.600 0.190 0.000 1.048 15 K CA 2.865 59.245 56.287 0.156 0.000 0.926 15 K CB -0.882 31.651 32.500 0.054 0.000 0.714 15 K HN -0.410 7.883 8.250 0.071 0.000 0.448 16 L N -0.916 120.420 121.223 0.187 0.000 2.017 16 L HA -0.279 4.174 4.340 0.189 0.000 0.208 16 L C 2.440 179.506 176.870 0.327 0.000 1.073 16 L CA 2.337 57.334 54.840 0.261 0.000 0.745 16 L CB -0.435 41.850 42.059 0.376 0.000 0.894 16 L HN -0.531 7.787 8.230 0.155 0.005 0.432 17 R N -1.727 118.950 120.500 0.294 0.000 2.127 17 R HA -0.448 4.234 4.340 0.571 0.000 0.238 17 R C 1.873 178.160 176.300 -0.021 0.000 1.134 17 R CA 3.280 59.500 56.100 0.200 0.000 0.975 17 R CB -0.057 30.122 30.300 -0.202 0.000 0.865 17 R HN 0.199 8.408 8.270 0.193 0.178 0.447 18 H N -2.775 116.350 119.070 0.092 0.000 2.535 18 H HA -0.071 4.516 4.556 0.052 0.000 0.273 18 H C 1.036 176.364 175.328 0.001 0.000 0.983 18 H CA 2.201 58.273 56.048 0.040 0.000 1.238 18 H CB -0.156 29.609 29.762 0.004 0.000 1.412 18 H HN -0.006 8.264 8.280 0.193 0.126 0.562 19 M N 0.381 120.023 119.600 0.070 0.000 3.231 19 M HA -0.430 3.946 4.480 -0.172 0.000 0.286 19 M C 0.758 176.903 176.300 -0.259 0.000 1.056 19 M CA 2.647 57.833 55.300 -0.189 0.000 1.066 19 M CB -0.175 32.218 32.600 -0.346 0.000 1.191 19 M HN -0.413 7.762 8.290 0.130 0.192 0.569 20 Y N -5.423 114.929 120.300 0.086 0.000 2.546 20 Y HA -0.021 4.567 4.550 0.063 0.000 0.287 20 Y C 0.867 176.798 175.900 0.051 0.000 1.158 20 Y CA -0.306 57.831 58.100 0.062 0.000 1.307 20 Y CB 0.151 38.639 38.460 0.046 0.000 1.036 20 Y HN -0.195 8.043 8.280 -0.070 0.000 0.532 21 G N -0.193 108.709 108.800 0.170 0.000 2.401 21 G HA2 -0.390 3.711 3.960 0.062 0.000 0.283 21 G HA3 -0.390 3.624 3.960 0.090 0.000 0.283 21 G C -0.980 173.999 174.900 0.131 0.000 1.117 21 G CA 0.047 45.212 45.100 0.109 0.000 1.051 21 G HN -0.406 7.835 8.290 0.154 0.141 0.510 22 V N -0.799 119.226 119.914 0.184 0.000 2.432 22 V HA -0.059 4.145 4.120 0.138 0.000 0.271 22 V C -0.368 175.849 176.094 0.205 0.000 1.046 22 V CA -1.214 61.203 62.300 0.196 0.000 0.945 22 V CB 0.061 32.023 31.823 0.232 0.000 0.992 22 V HN -0.590 7.732 8.190 0.220 0.000 0.471 23 N N 8.216 127.004 118.700 0.148 0.000 2.374 23 N HA -0.194 4.597 4.740 0.085 0.000 0.241 23 N C 0.896 176.521 175.510 0.190 0.000 1.262 23 N CA 0.782 53.907 53.050 0.125 0.000 0.880 23 N CB 2.201 40.746 38.487 0.097 0.000 1.105 23 N HN 0.265 8.718 8.380 0.122 0.000 0.438 24 E N 4.036 124.317 120.200 0.135 0.000 2.058 24 E HA -0.403 4.068 4.350 0.201 0.000 0.194 24 E C 2.081 178.807 176.600 0.211 0.000 0.997 24 E CA 3.943 60.438 56.400 0.158 0.000 0.801 24 E CB 0.050 29.788 29.700 0.063 0.000 0.746 24 E HN 0.613 9.021 8.360 0.081 0.000 0.450 25 R N -1.296 119.294 120.500 0.151 0.000 2.117 25 R HA -0.329 4.096 4.340 0.142 0.000 0.243 25 R C 2.849 179.256 176.300 0.177 0.000 1.143 25 R CA 3.185 59.372 56.100 0.145 0.000 0.968 25 R CB -0.603 29.760 30.300 0.104 0.000 0.863 25 R HN -0.599 7.931 8.270 0.118 -0.189 0.444 26 Q N -2.416 117.496 119.800 0.187 0.000 2.245 26 Q HA -0.202 4.224 4.340 0.143 0.000 0.201 26 Q C 2.348 178.511 176.000 0.271 0.000 0.955 26 Q CA 2.650 58.560 55.803 0.178 0.000 0.870 26 Q CB -0.407 28.409 28.738 0.129 0.000 0.945 26 Q HN -0.669 7.599 8.270 0.177 0.109 0.461 27 F N 2.090 122.176 119.950 0.227 0.000 2.074 27 F HA -0.337 4.528 4.527 0.563 0.000 0.293 27 F C 1.825 177.833 175.800 0.348 0.000 1.116 27 F CA 3.494 61.715 58.000 0.367 0.000 1.212 27 F CB 0.220 39.372 39.000 0.252 0.000 0.998 27 F HN 0.422 8.744 8.300 0.429 0.235 0.471 28 R N -0.990 119.840 120.500 0.550 0.000 2.066 28 R HA -0.368 4.252 4.340 0.468 0.000 0.232 28 R C 1.880 178.372 176.300 0.320 0.000 1.131 28 R CA 3.393 59.740 56.100 0.411 0.000 0.955 28 R CB 0.075 30.556 30.300 0.303 0.000 0.851 28 R HN 0.309 8.868 8.270 0.481 0.000 0.432 29 K N -2.338 118.217 120.400 0.257 0.000 1.991 29 K HA -0.251 4.166 4.320 0.162 0.000 0.212 29 K C 2.282 179.004 176.600 0.203 0.000 1.049 29 K CA 3.144 59.544 56.287 0.188 0.000 0.932 29 K CB -0.636 31.949 32.500 0.141 0.000 0.717 29 K HN -0.516 7.886 8.250 0.253 0.000 0.441 30 T N 1.917 116.603 114.554 0.220 0.000 2.721 30 T HA -0.423 3.980 4.350 0.090 0.000 0.268 30 T C 1.815 176.697 174.700 0.303 0.000 1.038 30 T CA 4.342 66.559 62.100 0.194 0.000 1.145 30 T CB -0.339 68.627 68.868 0.164 0.000 0.858 30 T HN -0.537 7.735 8.240 0.221 0.101 0.459 31 F N 2.359 122.466 119.950 0.261 0.000 2.000 31 F HA -0.410 4.402 4.527 0.475 0.000 0.295 31 F C 2.237 178.209 175.800 0.287 0.000 1.159 31 F CA 3.472 61.621 58.000 0.247 0.000 1.171 31 F CB 0.075 38.983 39.000 -0.153 0.000 0.971 31 F HN -0.558 7.941 8.300 0.514 0.110 0.479 32 E N -1.994 118.391 120.200 0.310 0.000 2.233 32 E HA -0.398 4.086 4.350 0.224 0.000 0.199 32 E C 2.041 178.670 176.600 0.049 0.000 1.004 32 E CA 2.687 59.190 56.400 0.171 0.000 0.819 32 E CB -0.874 28.899 29.700 0.121 0.000 0.738 32 E HN -0.511 8.072 8.360 0.371 0.000 0.478 33 E N -3.282 116.938 120.200 0.032 0.000 2.358 33 E HA -0.059 4.269 4.350 -0.037 0.000 0.195 33 E C 1.521 178.029 176.600 -0.153 0.000 1.010 33 E CA 1.437 57.813 56.400 -0.040 0.000 0.856 33 E CB 0.229 29.924 29.700 -0.008 0.000 0.795 33 E HN -0.151 8.141 8.360 0.101 0.129 0.504 34 A N -1.274 121.386 122.820 -0.267 0.000 2.147 34 A HA 0.249 4.370 4.320 -0.333 0.000 0.211 34 A C 1.090 178.167 177.584 -0.845 0.000 1.160 34 A CA 1.023 52.765 52.037 -0.492 0.000 0.781 34 A CB 0.403 19.128 19.000 -0.458 0.000 0.842 34 A HN 0.347 8.200 8.150 -0.179 0.190 0.475 35 G N -2.690 105.541 108.800 -0.948 0.000 2.653 35 G HA2 -0.217 3.175 3.960 -0.946 0.000 0.212 35 G HA3 -0.217 3.647 3.960 -0.160 0.000 0.212 35 G C 0.485 175.215 174.900 -0.284 0.000 1.138 35 G CA 0.712 45.433 45.100 -0.632 0.000 0.782 35 G HN -0.384 7.403 8.290 -0.598 0.144 0.535 36 K N 0.035 120.275 120.400 -0.265 0.000 2.007 36 K HA -0.098 4.153 4.320 -0.114 0.000 0.206 36 K C 0.559 177.067 176.600 -0.152 0.000 1.047 36 K CA 1.318 57.510 56.287 -0.159 0.000 0.937 36 K CB 0.081 32.499 32.500 -0.136 0.000 0.718 36 K HN -0.454 7.474 8.250 -0.323 0.128 0.438 37 M N -0.180 119.309 119.600 -0.185 0.000 2.228 37 M HA 0.097 4.509 4.480 -0.115 0.000 0.351 37 M C -1.330 174.889 176.300 -0.135 0.000 1.233 37 M CA -1.978 53.234 55.300 -0.147 0.000 1.129 37 M CB -0.130 32.377 32.600 -0.155 0.000 1.604 37 M HN -0.594 7.559 8.290 -0.228 0.000 0.457 38 P HA 0.046 4.430 4.420 -0.060 0.000 0.256 38 P C -0.263 177.004 177.300 -0.054 0.000 1.335 38 P CA -0.036 63.026 63.100 -0.063 0.000 0.808 38 P CB 0.013 31.687 31.700 -0.044 0.000 1.305 39 G N 0.397 109.153 108.800 -0.073 0.000 3.636 39 G HA2 -0.080 3.857 3.960 -0.038 0.000 0.260 39 G HA3 -0.080 3.840 3.960 -0.066 0.000 0.260 39 G C -1.675 173.200 174.900 -0.041 0.000 1.014 39 G CA -1.083 43.984 45.100 -0.055 0.000 1.797 39 G HN 0.023 8.127 8.290 -0.099 0.127 0.637 40 K N -1.066 119.325 120.400 -0.014 0.000 6.088 40 K HA -0.446 3.902 4.320 0.046 0.000 0.624 40 K C -0.449 176.171 176.600 0.033 0.000 1.685 40 K CA 0.547 56.850 56.287 0.027 0.000 1.516 40 K CB -1.328 31.195 32.500 0.038 0.000 1.815 40 K HN -0.589 7.595 8.250 -0.013 0.058 0.319 41 H N 4.255 123.286 119.070 -0.065 0.000 2.321 41 H HA -0.405 4.024 4.556 -0.212 0.000 0.295 41 H C 1.638 176.910 175.328 -0.094 0.000 1.102 41 H CA 4.070 60.015 56.048 -0.171 0.000 1.266 41 H CB 0.277 29.884 29.762 -0.259 0.000 1.363 41 H HN 0.471 8.824 8.280 0.121 0.000 0.492 42 G N -2.015 106.931 108.800 0.243 0.000 2.628 42 G HA2 -0.363 3.834 3.960 0.395 0.000 0.217 42 G HA3 -0.363 3.739 3.960 0.236 0.000 0.217 42 G C 1.440 176.477 174.900 0.227 0.000 1.240 42 G CA 1.939 47.207 45.100 0.280 0.000 0.792 42 G HN 0.291 8.712 8.290 0.223 0.002 0.593 43 E N 2.916 123.190 120.200 0.124 0.000 2.065 43 E HA -0.486 3.909 4.350 0.075 0.000 0.201 43 E C 2.641 179.252 176.600 0.017 0.000 1.016 43 E CA 3.683 60.119 56.400 0.061 0.000 0.818 43 E CB -0.117 29.593 29.700 0.016 0.000 0.749 43 E HN 0.061 8.485 8.360 0.108 0.000 0.453 44 N N -0.758 117.924 118.700 -0.030 0.000 2.091 44 N HA -0.370 4.287 4.740 -0.138 0.000 0.193 44 N C 1.963 177.434 175.510 -0.065 0.000 1.021 44 N CA 2.864 55.843 53.050 -0.118 0.000 0.862 44 N CB -0.600 37.730 38.487 -0.261 0.000 1.018 44 N HN -0.333 8.030 8.380 -0.029 0.000 0.429 45 F N 1.765 121.653 119.950 -0.104 0.000 2.134 45 F HA -0.250 4.214 4.527 -0.105 0.000 0.299 45 F C 1.244 177.006 175.800 -0.063 0.000 1.097 45 F CA 3.518 61.489 58.000 -0.050 0.000 1.264 45 F CB 0.050 39.134 39.000 0.140 0.000 1.001 45 F HN 0.225 8.553 8.300 0.212 0.099 0.479 46 M N -2.310 117.246 119.600 -0.072 0.000 2.460 46 M HA -0.318 3.987 4.480 -0.291 0.000 0.263 46 M C 2.322 178.492 176.300 -0.218 0.000 1.071 46 M CA 3.370 58.571 55.300 -0.166 0.000 1.096 46 M CB -0.562 32.044 32.600 0.010 0.000 1.408 46 M HN -0.809 7.480 8.290 0.133 0.081 0.463 47 I N 0.748 121.197 120.570 -0.201 0.000 2.364 47 I HA -0.414 3.641 4.170 -0.191 0.000 0.241 47 I C 1.584 177.553 176.117 -0.247 0.000 1.082 47 I CA 3.691 64.868 61.300 -0.205 0.000 1.401 47 I CB 0.290 38.182 38.000 -0.181 0.000 1.126 47 I HN -0.132 7.790 8.210 -0.161 0.192 0.429 48 L N -0.698 120.363 121.223 -0.269 0.000 2.013 48 L HA -0.384 3.813 4.340 -0.237 0.000 0.212 48 L C 2.662 179.340 176.870 -0.320 0.000 1.073 48 L CA 2.966 57.644 54.840 -0.270 0.000 0.753 48 L CB -0.550 41.364 42.059 -0.240 0.000 0.890 48 L HN -0.223 7.857 8.230 -0.251 0.000 0.432 49 L N -3.784 117.160 121.223 -0.466 0.000 2.021 49 L HA -0.475 3.605 4.340 -0.433 0.000 0.215 49 L C 2.752 179.369 176.870 -0.422 0.000 1.074 49 L CA 3.068 57.609 54.840 -0.498 0.000 0.760 49 L CB -0.851 40.818 42.059 -0.650 0.000 0.889 49 L HN -0.594 7.290 8.230 -0.576 0.000 0.433 50 E N -0.899 119.077 120.200 -0.372 0.000 2.085 50 E HA -0.384 3.732 4.350 -0.391 0.000 0.194 50 E C 1.379 177.898 176.600 -0.135 0.000 0.994 50 E CA 2.773 59.011 56.400 -0.271 0.000 0.801 50 E CB -0.653 28.959 29.700 -0.146 0.000 0.743 50 E HN -0.408 7.740 8.360 -0.355 -0.002 0.453 51 S N -2.444 113.196 115.700 -0.100 0.000 2.462 51 S HA -0.307 4.254 4.470 0.151 0.000 0.243 51 S C 0.559 175.122 174.600 -0.061 0.000 1.003 51 S CA 2.285 60.469 58.200 -0.027 0.000 0.970 51 S CB -0.514 62.605 63.200 -0.135 0.000 0.762 51 S HN -0.799 7.335 8.310 -0.155 0.083 0.510 52 R N 2.770 123.199 120.500 -0.119 0.000 2.614 52 R HA -0.339 3.957 4.340 -0.074 0.000 0.335 52 R C 0.611 176.900 176.300 -0.019 0.000 0.859 52 R CA 0.288 56.338 56.100 -0.083 0.000 1.123 52 R CB -1.133 29.096 30.300 -0.118 0.000 0.887 52 R HN -0.418 7.535 8.270 -0.180 0.209 0.407 53 L N 3.775 125.009 121.223 0.019 0.000 2.054 53 L HA -0.421 3.963 4.340 0.073 0.000 0.220 53 L C 1.731 178.631 176.870 0.049 0.000 1.081 53 L CA 3.803 58.680 54.840 0.061 0.000 0.780 53 L CB -0.896 41.222 42.059 0.099 0.000 0.893 53 L HN 0.314 8.552 8.230 0.014 0.000 0.438 54 D N -3.144 117.284 120.400 0.046 0.000 2.084 54 D HA -0.366 4.311 4.640 0.062 0.000 0.194 54 D C 1.765 178.119 176.300 0.090 0.000 0.990 54 D CA 2.834 56.871 54.000 0.063 0.000 0.826 54 D CB -1.347 39.489 40.800 0.059 0.000 0.971 54 D HN 0.182 8.573 8.370 0.040 0.002 0.453 55 N N 0.132 118.874 118.700 0.070 0.000 2.011 55 N HA -0.412 4.461 4.740 0.222 0.000 0.199 55 N C 1.926 177.448 175.510 0.020 0.000 1.047 55 N CA 3.086 56.184 53.050 0.079 0.000 0.863 55 N CB 0.040 38.483 38.487 -0.072 0.000 1.056 55 N HN -0.321 8.080 8.380 0.035 0.000 0.427 56 L N -0.883 120.324 121.223 -0.027 0.000 1.997 56 L HA -0.479 3.776 4.340 -0.141 0.000 0.216 56 L C 1.914 178.739 176.870 -0.075 0.000 1.074 56 L CA 3.636 58.427 54.840 -0.081 0.000 0.763 56 L CB -0.009 42.017 42.059 -0.055 0.000 0.890 56 L HN -0.514 7.703 8.230 -0.021 0.000 0.434 57 V N -0.997 118.913 119.914 -0.006 0.000 2.252 57 V HA -0.568 3.540 4.120 -0.020 0.000 0.249 57 V C 1.587 177.687 176.094 0.010 0.000 1.056 57 V CA 4.932 67.236 62.300 0.007 0.000 1.022 57 V CB -0.338 31.518 31.823 0.054 0.000 0.641 57 V HN -0.461 7.742 8.190 0.022 0.000 0.445 58 Y N -0.140 120.127 120.300 -0.055 0.000 2.403 58 Y HA -0.237 4.277 4.550 -0.059 0.000 0.291 58 Y C 1.394 177.242 175.900 -0.086 0.000 1.143 58 Y CA 1.599 59.667 58.100 -0.053 0.000 1.257 58 Y CB -0.184 38.271 38.460 -0.008 0.000 0.984 58 Y HN 0.204 8.596 8.280 0.186 0.000 0.550 59 R N -0.151 120.134 120.500 -0.358 0.000 2.057 59 R HA -0.296 3.636 4.340 -0.681 0.000 0.224 59 R C 2.265 178.296 176.300 -0.448 0.000 1.136 59 R CA 1.962 57.775 56.100 -0.479 0.000 0.968 59 R CB -0.038 30.071 30.300 -0.318 0.000 0.863 59 R HN -0.059 7.948 8.270 -0.165 0.164 0.433 60 L N -4.354 116.620 121.223 -0.415 0.000 2.447 60 L HA -0.198 3.780 4.340 -0.603 0.000 0.225 60 L C 0.755 177.183 176.870 -0.736 0.000 1.148 60 L CA 1.394 55.861 54.840 -0.622 0.000 0.808 60 L CB 0.013 41.702 42.059 -0.617 0.000 0.928 60 L HN 0.119 8.156 8.230 -0.322 0.000 0.448 61 G N -3.907 104.617 108.800 -0.460 0.000 2.142 61 G HA2 -0.346 3.489 3.960 -0.209 0.000 0.225 61 G HA3 -0.346 3.403 3.960 -0.352 0.000 0.225 61 G C -0.287 174.474 174.900 -0.231 0.000 1.015 61 G CA 0.071 44.980 45.100 -0.319 0.000 0.716 61 G HN -0.700 7.179 8.290 -0.382 0.182 0.508 62 L N -2.570 118.545 121.223 -0.179 0.000 2.567 62 L HA -0.008 4.307 4.340 -0.042 0.000 0.225 62 L C -1.748 175.131 176.870 0.015 0.000 1.119 62 L CA -0.037 54.769 54.840 -0.057 0.000 0.871 62 L CB 0.060 42.109 42.059 -0.017 0.000 1.036 62 L HN -0.438 7.676 8.230 -0.193 0.000 0.459 63 A N -5.058 117.793 122.820 0.051 0.000 2.572 63 A HA 0.386 4.737 4.320 0.053 0.000 0.295 63 A C -1.150 176.524 177.584 0.150 0.000 1.072 63 A CA -1.383 50.705 52.037 0.085 0.000 0.691 63 A CB 2.624 21.673 19.000 0.082 0.000 1.291 63 A HN -0.884 7.237 8.150 0.047 0.057 0.404 64 R N -2.021 118.528 120.500 0.082 0.000 2.075 64 R HA -0.085 4.344 4.340 0.148 0.000 0.226 64 R C -0.452 175.840 176.300 -0.013 0.000 1.114 64 R CA 1.975 58.127 56.100 0.087 0.000 0.972 64 R CB 0.084 30.401 30.300 0.028 0.000 0.869 64 R HN 0.564 8.859 8.270 0.042 0.000 0.437 65 T N -5.413 109.026 114.554 -0.192 0.000 2.754 65 T HA 0.230 3.902 4.350 -1.130 0.000 0.296 65 T C 0.002 174.436 174.700 -0.444 0.000 1.205 65 T CA -2.061 59.714 62.100 -0.541 0.000 1.009 65 T CB 2.172 70.864 68.868 -0.295 0.000 1.368 65 T HN -0.704 7.477 8.240 -0.099 0.000 0.509 66 R N -0.049 120.183 120.500 -0.447 0.000 2.091 66 R HA -0.373 3.879 4.340 -0.147 0.000 0.238 66 R C 2.306 178.539 176.300 -0.113 0.000 1.136 66 R CA 4.956 60.936 56.100 -0.200 0.000 0.959 66 R CB -0.224 30.003 30.300 -0.122 0.000 0.856 66 R HN 0.651 8.605 8.270 -0.526 0.000 0.437 67 R N -2.592 117.842 120.500 -0.111 0.000 2.159 67 R HA -0.258 4.049 4.340 -0.056 0.000 0.237 67 R C 2.794 179.056 176.300 -0.062 0.000 1.131 67 R CA 2.345 58.403 56.100 -0.069 0.000 0.982 67 R CB -1.000 29.266 30.300 -0.056 0.000 0.868 67 R HN -0.347 7.836 8.270 -0.138 0.003 0.453 68 Q N -0.742 119.018 119.800 -0.068 0.000 2.226 68 Q HA -0.013 4.313 4.340 -0.024 0.000 0.199 68 Q C 1.979 177.969 176.000 -0.018 0.000 0.945 68 Q CA 2.250 58.033 55.803 -0.033 0.000 0.861 68 Q CB -0.187 28.539 28.738 -0.019 0.000 0.953 68 Q HN -0.127 7.909 8.270 -0.102 0.173 0.490 69 A N 0.420 123.233 122.820 -0.010 0.000 2.014 69 A HA -0.196 4.151 4.320 0.044 0.000 0.218 69 A C 2.236 179.819 177.584 -0.001 0.000 1.163 69 A CA 2.834 54.889 52.037 0.029 0.000 0.652 69 A CB -0.588 18.466 19.000 0.090 0.000 0.808 69 A HN 0.504 8.459 8.150 -0.042 0.170 0.449 70 R N -1.931 118.551 120.500 -0.031 0.000 2.061 70 R HA -0.315 4.011 4.340 -0.023 0.000 0.230 70 R C 2.313 178.538 176.300 -0.125 0.000 1.140 70 R CA 3.268 59.338 56.100 -0.050 0.000 0.940 70 R CB -0.336 29.936 30.300 -0.046 0.000 0.839 70 R HN 0.628 8.733 8.270 -0.040 0.140 0.429 71 Q N -0.933 118.753 119.800 -0.192 0.000 2.181 71 Q HA -0.243 3.698 4.340 -0.665 0.000 0.205 71 Q C 3.009 178.761 176.000 -0.413 0.000 0.980 71 Q CA 2.870 58.381 55.803 -0.487 0.000 0.862 71 Q CB -0.207 28.298 28.738 -0.389 0.000 0.905 71 Q HN -0.733 7.457 8.270 -0.133 0.000 0.429 72 L N -1.577 119.585 121.223 -0.102 0.000 2.017 72 L HA -0.372 4.127 4.340 0.264 0.000 0.208 72 L C 1.715 178.611 176.870 0.044 0.000 1.073 72 L CA 2.863 57.755 54.840 0.087 0.000 0.745 72 L CB -0.085 42.033 42.059 0.099 0.000 0.894 72 L HN -0.623 7.546 8.230 -0.075 0.016 0.432 73 V N -2.716 117.194 119.914 -0.008 0.000 2.216 73 V HA -0.614 3.520 4.120 0.023 0.000 0.242 73 V C 2.495 178.560 176.094 -0.047 0.000 1.042 73 V CA 4.182 66.479 62.300 -0.005 0.000 0.991 73 V CB 0.158 31.988 31.823 0.010 0.000 0.633 73 V HN -0.635 7.544 8.190 -0.018 0.000 0.449 74 T N -0.941 113.574 114.554 -0.065 0.000 2.649 74 T HA -0.501 4.013 4.350 -0.004 -0.166 0.268 74 T C 1.200 175.919 174.700 0.033 0.000 1.036 74 T CA 3.485 65.569 62.100 -0.026 0.000 1.157 74 T CB -0.272 68.571 68.868 -0.042 0.000 0.861 74 T HN -0.557 7.637 8.240 -0.076 0.000 0.445 75 H N 1.098 120.081 119.070 -0.146 0.000 2.611 75 H HA -0.127 4.307 4.556 -0.203 0.000 0.283 75 H C 0.125 175.011 175.328 -0.737 0.000 1.075 75 H CA -0.763 55.093 56.048 -0.320 0.000 1.184 75 H CB -0.806 28.848 29.762 -0.180 0.000 1.294 75 H HN -0.318 7.850 8.280 -0.180 0.005 0.619 76 G N -0.521 108.101 108.800 -0.296 0.000 2.261 76 G HA2 -0.337 3.579 3.960 -0.122 0.000 0.220 76 G HA3 -0.337 3.507 3.960 -0.193 0.000 0.220 76 G C -0.874 173.778 174.900 -0.414 0.000 0.572 76 G CA 1.034 45.978 45.100 -0.260 0.000 1.011 76 G HN 0.148 8.128 8.290 -0.134 0.229 0.328 77 H N -0.592 118.516 119.070 0.064 0.000 3.726 77 H HA 0.209 4.797 4.556 0.053 0.000 0.262 77 H C -1.667 173.692 175.328 0.050 0.000 1.181 77 H CA -1.110 54.974 56.048 0.058 0.000 1.143 77 H CB 1.567 31.371 29.762 0.070 0.000 1.627 77 H HN -0.008 8.274 8.280 0.004 0.000 0.750 78 I N 0.993 121.646 120.570 0.139 0.000 2.378 78 I HA 0.149 4.387 4.170 0.114 0.000 0.291 78 I C -2.297 173.866 176.117 0.076 0.000 0.992 78 I CA -1.383 59.980 61.300 0.106 0.000 1.154 78 I CB 1.703 39.760 38.000 0.095 0.000 1.315 78 I HN -0.217 8.050 8.210 0.096 0.000 0.448 79 L N 6.884 128.149 121.223 0.070 0.000 2.287 79 L HA 0.344 4.777 4.340 0.038 -0.070 0.280 79 L C -0.568 176.334 176.870 0.054 0.000 1.055 79 L CA -0.936 53.934 54.840 0.050 0.000 0.863 79 L CB -0.106 41.978 42.059 0.042 0.000 1.245 79 L HN 1.125 9.263 8.230 0.077 0.138 0.432 80 V N 5.791 125.738 119.914 0.055 0.000 2.572 80 V HA -0.121 4.249 4.120 0.093 -0.195 0.291 80 V C 1.094 177.224 176.094 0.060 0.000 1.039 80 V CA 1.312 63.660 62.300 0.079 0.000 1.055 80 V CB 0.271 32.162 31.823 0.113 0.000 0.969 80 V HN 0.891 9.047 8.190 0.041 0.058 0.482 81 D N 7.314 127.754 120.400 0.067 0.000 2.978 81 D HA -0.430 4.238 4.640 0.048 0.000 0.226 81 D C -0.162 176.157 176.300 0.030 0.000 1.189 81 D CA 1.339 55.368 54.000 0.049 0.000 0.810 81 D CB -0.465 40.366 40.800 0.051 0.000 1.096 81 D HN 1.080 9.382 8.370 0.081 0.117 0.414 82 G N -4.353 104.464 108.800 0.029 0.000 2.164 82 G HA2 -0.354 3.618 3.960 0.020 0.000 0.212 82 G HA3 -0.354 3.614 3.960 0.014 0.000 0.212 82 G C -1.005 173.901 174.900 0.011 0.000 1.031 82 G CA 0.055 45.166 45.100 0.018 0.000 0.730 82 G HN -0.519 7.628 8.290 0.037 0.165 0.501 83 S N -0.274 115.433 115.700 0.010 0.000 2.619 83 S HA 0.189 4.654 4.470 -0.009 0.000 0.280 83 S C -1.445 173.149 174.600 -0.010 0.000 1.150 83 S CA -1.078 57.116 58.200 -0.009 0.000 0.978 83 S CB 3.112 66.294 63.200 -0.030 0.000 1.041 83 S HN -0.054 8.136 8.310 0.020 0.132 0.485 84 R N 6.697 127.191 120.500 -0.011 0.000 2.570 84 R HA 0.054 4.627 4.340 0.013 -0.224 0.277 84 R C -0.278 175.999 176.300 -0.037 0.000 1.039 84 R CA 1.036 57.131 56.100 -0.008 0.000 1.065 84 R CB 0.519 30.814 30.300 -0.007 0.000 0.964 84 R HN 0.417 8.680 8.270 -0.011 0.000 0.428 85 V N 8.028 127.928 119.914 -0.023 0.000 2.383 85 V HA 0.128 4.191 4.120 -0.094 0.000 0.264 85 V C -1.436 174.651 176.094 -0.012 0.000 1.001 85 V CA -0.931 61.342 62.300 -0.046 0.000 0.828 85 V CB 0.240 32.048 31.823 -0.025 0.000 1.069 85 V HN 0.031 8.223 8.190 0.003 0.000 0.451 86 N N 0.388 119.072 118.700 -0.026 0.000 2.485 86 N HA -0.172 4.673 4.740 -0.018 -0.116 0.199 86 N C -0.530 174.982 175.510 0.004 0.000 1.236 86 N CA 0.219 53.259 53.050 -0.018 0.000 0.852 86 N CB -0.121 38.349 38.487 -0.029 0.000 1.018 86 N HN 0.073 8.429 8.380 -0.040 0.000 0.457 87 I N -0.627 119.953 120.570 0.016 0.000 2.304 87 I HA 0.161 4.355 4.170 0.040 0.000 0.291 87 I C -1.975 174.195 176.117 0.089 0.000 1.018 87 I CA -2.581 58.749 61.300 0.051 0.000 1.260 87 I CB 1.840 39.873 38.000 0.055 0.000 1.390 87 I HN -0.527 7.534 8.210 0.004 0.151 0.475 88 P HA 0.078 4.538 4.420 0.067 0.000 0.226 88 P C 0.317 177.661 177.300 0.074 0.000 1.161 88 P CA 1.167 64.306 63.100 0.066 0.000 0.804 88 P CB 0.809 32.535 31.700 0.042 0.000 0.829 89 S N -3.366 112.384 115.700 0.084 0.000 2.496 89 S HA -0.126 4.426 4.470 0.043 -0.057 0.224 89 S C -0.130 174.522 174.600 0.086 0.000 0.996 89 S CA 0.447 58.689 58.200 0.071 0.000 0.927 89 S CB -0.703 62.541 63.200 0.074 0.000 0.774 89 S HN -0.276 8.085 8.310 0.086 0.000 0.524 90 Y N 1.654 121.958 120.300 0.006 0.000 2.341 90 Y HA -0.253 4.297 4.550 0.001 0.000 0.357 90 Y C -0.883 175.014 175.900 -0.005 0.000 1.261 90 Y CA 1.547 59.649 58.100 0.002 0.000 1.547 90 Y CB 0.535 38.998 38.460 0.006 0.000 1.363 90 Y HN -0.605 7.783 8.280 0.234 0.033 0.692 91 R N -1.358 118.356 120.500 -1.309 0.000 2.626 91 R HA 0.204 4.303 4.340 -0.402 0.000 0.274 91 R C -1.803 173.969 176.300 -0.880 0.000 1.031 91 R CA -1.475 54.160 56.100 -0.775 0.000 0.898 91 R CB 3.386 33.384 30.300 -0.502 0.000 1.222 91 R HN -0.074 6.276 8.270 -3.200 0.000 0.455 92 V N 1.559 121.276 119.914 -0.327 0.000 2.975 92 V HA 0.080 4.147 4.120 -0.087 0.000 0.318 92 V C -0.973 174.997 176.094 -0.206 0.000 1.077 92 V CA -1.318 60.912 62.300 -0.116 0.000 1.000 92 V CB 2.762 34.666 31.823 0.135 0.000 1.066 92 V HN 0.078 8.147 8.190 -0.200 0.000 0.452 93 K N 2.402 122.686 120.400 -0.194 0.000 2.532 93 K HA 0.409 4.395 4.320 -0.556 0.000 0.265 93 K C -3.119 173.316 176.600 -0.276 0.000 0.948 93 K CA -2.697 53.385 56.287 -0.341 0.000 0.842 93 K CB 2.371 34.733 32.500 -0.230 0.000 1.392 93 K HN 0.136 8.341 8.250 -0.074 0.000 0.436 94 P HA -0.364 4.220 4.420 -0.073 -0.208 0.265 94 P C 0.779 178.047 177.300 -0.053 0.000 1.167 94 P CA 0.612 63.622 63.100 -0.151 0.000 0.760 94 P CB 0.118 31.732 31.700 -0.143 0.000 0.783 95 G N 1.783 110.589 108.800 0.010 0.000 2.163 95 G HA2 -0.366 3.607 3.960 0.020 0.000 0.213 95 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.213 95 G C -1.232 173.690 174.900 0.037 0.000 0.991 95 G CA -0.170 44.940 45.100 0.016 0.000 0.653 95 G HN 0.249 8.566 8.290 0.045 0.000 0.518 96 Q N -2.840 117.000 119.800 0.066 0.000 2.565 96 Q HA 0.325 4.704 4.340 0.066 0.000 0.294 96 Q C -1.763 174.309 176.000 0.121 0.000 1.005 96 Q CA -1.399 54.455 55.803 0.085 0.000 0.771 96 Q CB 4.595 33.389 28.738 0.094 0.000 1.486 96 Q HN -0.512 7.756 8.270 0.081 0.050 0.422 97 T N -0.029 114.588 114.554 0.105 0.000 2.883 97 T HA 0.416 4.932 4.350 0.130 -0.089 0.296 97 T C -1.699 173.060 174.700 0.099 0.000 1.117 97 T CA -1.943 60.219 62.100 0.103 0.000 1.006 97 T CB 2.173 71.079 68.868 0.064 0.000 1.191 97 T HN 0.082 8.374 8.240 0.088 0.000 0.508 98 I N 3.757 124.384 120.570 0.094 0.000 2.330 98 I HA 0.110 4.338 4.170 0.098 0.000 0.289 98 I C -2.445 173.727 176.117 0.091 0.000 1.001 98 I CA -1.594 59.763 61.300 0.096 0.000 1.193 98 I CB 1.197 39.252 38.000 0.093 0.000 1.345 98 I HN 0.867 8.990 8.210 0.089 0.140 0.461 99 A N 8.452 131.318 122.820 0.076 0.000 2.311 99 A HA 0.878 5.458 4.320 0.060 -0.224 0.306 99 A C -0.337 177.290 177.584 0.072 0.000 1.189 99 A CA -2.464 49.609 52.037 0.060 0.000 0.791 99 A CB 2.471 21.490 19.000 0.032 0.000 1.172 99 A HN 0.616 8.694 8.150 0.074 0.116 0.481 100 V N 4.966 124.931 119.914 0.086 0.000 3.209 100 V HA -0.246 4.058 4.120 0.107 -0.120 0.305 100 V C 0.114 176.251 176.094 0.072 0.000 1.127 100 V CA 2.183 64.537 62.300 0.090 0.000 1.235 100 V CB 0.363 32.238 31.823 0.087 0.000 0.987 100 V HN -0.224 8.024 8.190 0.096 0.000 0.499 101 R N 4.036 124.590 120.500 0.091 0.000 2.390 101 R HA 0.011 4.392 4.340 0.068 0.000 0.291 101 R C 1.446 177.774 176.300 0.047 0.000 1.070 101 R CA -0.248 55.903 56.100 0.084 0.000 1.014 101 R CB 1.225 31.617 30.300 0.153 0.000 1.007 101 R HN 0.612 8.874 8.270 0.119 0.079 0.466 102 E N 6.399 126.619 120.200 0.034 0.000 2.037 102 E HA -0.502 3.853 4.350 0.009 0.000 0.214 102 E C 1.557 178.160 176.600 0.004 0.000 1.041 102 E CA 3.994 60.403 56.400 0.015 0.000 0.872 102 E CB -0.710 28.999 29.700 0.014 0.000 0.785 102 E HN 0.585 8.967 8.360 0.037 0.000 0.476 103 K N -5.412 114.996 120.400 0.013 0.000 2.520 103 K HA -0.214 4.102 4.320 -0.007 0.000 0.198 103 K C 0.071 176.637 176.600 -0.056 0.000 1.045 103 K CA 1.352 57.638 56.287 -0.002 0.000 0.934 103 K CB -0.509 32.007 32.500 0.027 0.000 0.766 103 K HN 0.157 8.424 8.250 0.027 0.000 0.483 104 S N -2.534 113.121 115.700 -0.075 0.000 2.499 104 S HA 0.227 4.518 4.470 -0.299 0.000 0.238 104 S C -0.785 173.755 174.600 -0.100 0.000 1.205 104 S CA -0.701 57.369 58.200 -0.217 0.000 1.203 104 S CB 0.033 63.007 63.200 -0.376 0.000 0.954 104 S HN -0.104 7.945 8.310 -0.017 0.251 0.484 105 R N -0.090 120.378 120.500 -0.054 0.000 2.276 105 R HA 0.112 4.451 4.340 -0.002 0.000 0.195 105 R C -0.132 176.159 176.300 -0.015 0.000 0.908 105 R CA 1.537 57.627 56.100 -0.017 0.000 1.083 105 R CB 1.157 31.455 30.300 -0.003 0.000 1.182 105 R HN -0.481 7.702 8.270 -0.054 0.054 0.608 106 N N -2.241 116.445 118.700 -0.024 0.000 2.434 106 N HA -0.105 4.632 4.740 -0.005 0.000 0.196 106 N C -0.725 174.774 175.510 -0.020 0.000 1.183 106 N CA 0.696 53.737 53.050 -0.015 0.000 0.849 106 N CB -0.024 38.455 38.487 -0.015 0.000 0.992 106 N HN -0.061 8.300 8.380 -0.032 0.000 0.460 107 L N -0.585 120.618 121.223 -0.034 0.000 2.615 107 L HA -0.074 4.245 4.340 -0.035 0.000 0.271 107 L C 0.996 177.862 176.870 -0.007 0.000 1.183 107 L CA 0.332 55.153 54.840 -0.033 0.000 0.933 107 L CB -0.013 42.012 42.059 -0.056 0.000 1.199 107 L HN -0.740 7.341 8.230 -0.044 0.123 0.487 108 Q N 7.043 126.842 119.800 -0.001 0.000 2.077 108 Q HA -0.464 3.881 4.340 0.007 0.000 0.206 108 Q C 2.070 178.077 176.000 0.012 0.000 0.989 108 Q CA 3.738 59.545 55.803 0.007 0.000 0.853 108 Q CB -0.067 28.676 28.738 0.008 0.000 0.907 108 Q HN 0.458 8.726 8.270 -0.004 0.000 0.418 109 V N -2.627 117.295 119.914 0.014 0.000 2.453 109 V HA -0.371 3.760 4.120 0.019 0.000 0.252 109 V C 1.288 177.395 176.094 0.022 0.000 1.068 109 V CA 2.808 65.120 62.300 0.019 0.000 1.070 109 V CB -0.299 31.539 31.823 0.025 0.000 0.664 109 V HN 0.059 8.257 8.190 0.013 0.000 0.461 110 I N -0.192 120.389 120.570 0.019 0.000 2.368 110 I HA -0.209 4.202 4.170 0.029 -0.223 0.238 110 I C 1.872 178.006 176.117 0.029 0.000 1.076 110 I CA 2.627 63.943 61.300 0.027 0.000 1.397 110 I CB 0.408 38.426 38.000 0.030 0.000 1.141 110 I HN -0.308 7.759 8.210 0.012 0.149 0.430 111 K N -2.305 118.111 120.400 0.026 0.000 2.366 111 K HA -0.346 3.996 4.320 0.037 0.000 0.202 111 K C 2.394 179.008 176.600 0.024 0.000 1.045 111 K CA 2.553 58.856 56.287 0.027 0.000 0.934 111 K CB -1.252 31.259 32.500 0.018 0.000 0.746 111 K HN 0.174 8.435 8.250 0.019 0.000 0.470 112 E N -2.005 118.207 120.200 0.020 0.000 2.140 112 E HA -0.089 4.272 4.350 0.017 0.000 0.191 112 E C 1.148 177.760 176.600 0.019 0.000 0.973 112 E CA 2.039 58.451 56.400 0.018 0.000 0.829 112 E CB 0.426 30.136 29.700 0.017 0.000 0.781 112 E HN 0.224 8.426 8.360 0.020 0.171 0.466 113 A N -0.210 122.622 122.820 0.019 0.000 2.067 113 A HA -0.076 4.258 4.320 0.022 0.000 0.217 113 A C 2.012 179.590 177.584 -0.011 0.000 1.156 113 A CA 2.299 54.344 52.037 0.013 0.000 0.683 113 A CB -0.515 18.497 19.000 0.021 0.000 0.808 113 A HN 0.003 8.046 8.150 0.021 0.120 0.455 114 L N -3.513 117.712 121.223 0.004 0.000 2.079 114 L HA -0.365 4.047 4.340 -0.028 -0.089 0.210 114 L C 2.465 179.340 176.870 0.008 0.000 1.081 114 L CA 2.183 57.030 54.840 0.012 0.000 0.752 114 L CB -0.386 41.715 42.059 0.069 0.000 0.896 114 L HN 0.046 8.262 8.230 0.019 0.026 0.433 115 E N -1.965 118.242 120.200 0.012 0.000 2.107 115 E HA -0.174 4.186 4.350 0.017 0.000 0.191 115 E C 1.463 178.065 176.600 0.003 0.000 0.982 115 E CA 2.126 58.533 56.400 0.012 0.000 0.809 115 E CB -0.575 29.134 29.700 0.015 0.000 0.756 115 E HN -0.477 7.879 8.360 0.016 0.014 0.459 116 A N 0.246 123.066 122.820 0.001 0.000 2.305 116 A HA -0.027 4.299 4.320 0.010 0.000 0.236 116 A C -1.090 176.479 177.584 -0.026 0.000 1.392 116 A CA -0.802 51.236 52.037 0.003 0.000 1.205 116 A CB -1.614 17.401 19.000 0.024 0.000 0.881 116 A HN -0.531 7.526 8.150 0.004 0.095 0.558 117 N N 0.621 119.299 118.700 -0.037 0.000 2.394 117 N HA -0.174 4.485 4.740 -0.135 0.000 0.288 117 N C -0.397 175.086 175.510 -0.044 0.000 1.272 117 N CA -0.485 52.522 53.050 -0.073 0.000 1.004 117 N CB -0.290 38.168 38.487 -0.048 0.000 1.393 117 N HN 0.003 8.225 8.380 -0.019 0.147 0.488 118 N N 7.324 125.984 118.700 -0.066 0.000 3.243 118 N HA -0.135 4.618 4.740 0.023 0.000 0.310 118 N C -0.919 174.617 175.510 0.043 0.000 1.313 118 N CA -1.335 51.708 53.050 -0.011 0.000 1.204 118 N CB -2.263 36.204 38.487 -0.033 0.000 1.483 118 N HN -0.175 8.137 8.380 -0.113 0.000 0.553 119 Y N -0.584 119.656 120.300 -0.100 0.000 2.538 119 Y HA -0.421 4.078 4.550 -0.085 0.000 0.028 119 Y C -2.359 173.451 175.900 -0.150 0.000 1.731 119 Y CA 0.729 58.768 58.100 -0.102 0.000 1.396 119 Y CB 0.155 38.567 38.460 -0.080 0.000 2.043 119 Y HN -0.348 7.895 8.280 0.067 0.078 0.259 120 I N 7.310 127.311 120.570 -0.948 0.000 2.336 120 I HA 0.285 4.071 4.170 -0.639 0.000 0.292 120 I C -1.775 173.640 176.117 -1.169 0.000 0.991 120 I CA -2.982 57.822 61.300 -0.827 0.000 1.227 120 I CB 0.446 38.148 38.000 -0.497 0.000 1.366 120 I HN 0.124 7.824 8.210 -0.849 0.000 0.466 121 P HA -0.106 3.992 4.420 -0.537 0.000 0.273 121 P C -0.790 176.087 177.300 -0.705 0.000 1.237 121 P CA -0.020 62.587 63.100 -0.821 0.000 0.813 121 P CB 0.545 31.514 31.700 -1.219 0.000 0.930 122 D N -2.573 117.545 120.400 -0.470 0.000 2.271 122 D HA -0.091 4.452 4.640 -0.163 0.000 0.206 122 D C 0.806 177.013 176.300 -0.156 0.000 0.967 122 D CA 3.214 57.103 54.000 -0.183 0.000 0.867 122 D CB 0.180 41.004 40.800 0.040 0.000 0.960 122 D HN 0.449 8.592 8.370 -0.379 0.000 0.509 123 Y N -5.210 115.078 120.300 -0.021 0.000 2.511 123 Y HA -0.058 4.514 4.550 0.037 0.000 0.279 123 Y C -1.519 174.360 175.900 -0.034 0.000 1.157 123 Y CA -1.076 57.035 58.100 0.019 0.000 1.300 123 Y CB -0.831 37.682 38.460 0.088 0.000 1.052 123 Y HN -0.446 7.218 8.280 -1.027 0.000 0.529 124 L N -0.700 120.284 121.223 -0.399 0.000 2.287 124 L HA 0.456 4.831 4.340 -0.204 -0.157 0.287 124 L C -0.390 176.370 176.870 -0.184 0.000 1.022 124 L CA -1.400 53.256 54.840 -0.306 0.000 0.814 124 L CB 1.275 43.054 42.059 -0.467 0.000 1.217 124 L HN -0.654 7.100 8.230 -0.697 0.058 0.420 125 S N 4.230 119.888 115.700 -0.071 0.000 2.422 125 S HA 0.227 4.671 4.470 -0.043 0.000 0.308 125 S C -1.779 172.846 174.600 0.041 0.000 1.097 125 S CA -0.617 57.568 58.200 -0.025 0.000 1.099 125 S CB 1.278 64.471 63.200 -0.012 0.000 0.976 125 S HN 0.350 8.632 8.310 -0.046 0.000 0.471 126 F N 7.233 127.109 119.950 -0.122 0.000 2.444 126 F HA 0.392 5.032 4.527 -0.092 -0.168 0.342 126 F C -0.804 174.953 175.800 -0.071 0.000 1.121 126 F CA -1.606 56.333 58.000 -0.102 0.000 0.997 126 F CB 3.157 42.082 39.000 -0.126 0.000 1.130 126 F HN 0.508 8.867 8.300 0.099 0.000 0.454 127 D N 8.742 128.655 120.400 -0.812 0.000 2.462 127 D HA 0.440 4.863 4.640 -0.361 0.000 0.249 127 D C -1.541 174.266 176.300 -0.821 0.000 1.117 127 D CA -3.217 50.435 54.000 -0.580 0.000 0.900 127 D CB 1.427 42.029 40.800 -0.330 0.000 1.039 127 D HN 0.063 7.870 8.370 -0.938 0.000 0.516 128 P HA -0.221 3.932 4.420 -0.444 0.000 0.217 128 P C 0.091 177.261 177.300 -0.217 0.000 1.151 128 P CA 1.682 64.563 63.100 -0.365 0.000 0.849 128 P CB 0.125 31.811 31.700 -0.025 0.000 0.787 129 E N -3.906 116.185 120.200 -0.181 0.000 2.049 129 E HA -0.262 4.043 4.350 -0.075 0.000 0.198 129 E C 1.062 177.591 176.600 -0.118 0.000 1.007 129 E CA 2.232 58.564 56.400 -0.113 0.000 0.809 129 E CB -0.364 29.278 29.700 -0.096 0.000 0.749 129 E HN 0.483 8.711 8.360 -0.193 0.017 0.450 130 K N -5.037 115.264 120.400 -0.166 0.000 2.358 130 K HA 0.106 4.375 4.320 -0.085 0.000 0.197 130 K C -0.131 176.375 176.600 -0.157 0.000 1.025 130 K CA -1.728 54.482 56.287 -0.129 0.000 1.104 130 K CB 0.746 33.178 32.500 -0.114 0.000 0.855 130 K HN -0.447 7.942 8.250 -0.216 -0.269 0.531 131 M N -2.698 116.741 119.600 -0.269 0.000 2.206 131 M HA -0.486 3.705 4.480 -0.494 -0.007 0.197 131 M C -2.149 174.049 176.300 -0.169 0.000 0.375 131 M CA 1.105 56.262 55.300 -0.238 0.000 0.410 131 M CB -2.305 30.306 32.600 0.019 0.000 1.204 131 M HN 0.023 7.902 8.290 -0.329 0.213 0.932 132 E N 0.167 120.168 120.200 -0.332 0.000 2.114 132 E HA 0.638 5.167 4.350 -0.013 -0.187 0.266 132 E C -0.133 176.431 176.600 -0.061 0.000 0.896 132 E CA -1.800 54.528 56.400 -0.120 0.000 0.750 132 E CB 3.270 32.905 29.700 -0.108 0.000 1.121 132 E HN -0.790 7.240 8.360 -0.550 0.000 0.413 133 G N 6.716 115.598 108.800 0.138 0.000 2.546 133 G HA2 0.394 4.683 3.960 0.288 0.000 0.320 133 G HA3 0.394 4.485 3.960 0.219 0.000 0.320 133 G C -1.235 173.707 174.900 0.070 0.000 0.984 133 G CA -0.803 44.418 45.100 0.201 0.000 1.183 133 G HN 1.275 9.531 8.290 0.143 0.120 0.443 134 T N 9.832 124.412 114.554 0.044 0.000 2.817 134 T HA 0.090 4.490 4.350 0.082 0.000 0.293 134 T C -1.467 173.283 174.700 0.083 0.000 0.964 134 T CA 0.825 62.962 62.100 0.061 0.000 1.085 134 T CB 1.171 70.065 68.868 0.042 0.000 0.921 134 T HN 0.826 9.086 8.240 0.034 0.000 0.502 135 Y N 9.512 129.839 120.300 0.045 0.000 2.594 135 Y HA 0.174 4.774 4.550 0.084 0.000 0.344 135 Y C 0.156 176.086 175.900 0.050 0.000 1.185 135 Y CA -1.317 56.819 58.100 0.059 0.000 1.565 135 Y CB -0.819 37.667 38.460 0.044 0.000 1.415 135 Y HN 0.119 8.543 8.280 0.240 0.000 0.488 136 T N 4.359 119.078 114.554 0.274 0.000 3.088 136 T HA -0.031 4.398 4.350 0.132 0.000 0.259 136 T C -0.119 174.688 174.700 0.178 0.000 1.122 136 T CA 0.553 62.755 62.100 0.170 0.000 1.095 136 T CB 0.395 69.325 68.868 0.102 0.000 0.930 136 T HN -0.052 8.316 8.240 0.214 0.000 0.508 137 R N -1.579 119.094 120.500 0.288 0.000 2.747 137 R HA 0.180 4.573 4.340 0.089 0.000 0.272 137 R C -2.237 174.175 176.300 0.186 0.000 1.032 137 R CA -1.395 54.818 56.100 0.188 0.000 0.896 137 R CB 3.390 33.800 30.300 0.184 0.000 1.253 137 R HN -0.807 7.703 8.270 0.466 0.039 0.461 138 L N 0.691 121.907 121.223 -0.012 0.000 2.421 138 L HA 0.265 4.478 4.340 -0.212 0.000 0.263 138 L C -1.518 175.119 176.870 -0.388 0.000 1.122 138 L CA -2.592 52.145 54.840 -0.172 0.000 0.804 138 L CB 0.495 42.440 42.059 -0.190 0.000 1.150 138 L HN 0.145 8.364 8.230 -0.018 0.000 0.457 139 P HA 0.146 3.200 4.420 -2.276 0.000 0.286 139 P C -1.091 175.937 177.300 -0.453 0.000 1.269 139 P CA -0.598 61.835 63.100 -1.112 0.000 0.787 139 P CB 0.521 31.741 31.700 -0.800 0.000 0.920 140 E N 2.895 122.922 120.200 -0.287 0.000 2.292 140 E HA 0.106 4.394 4.350 -0.104 0.000 0.258 140 E C 0.767 177.345 176.600 -0.038 0.000 1.115 140 E CA -1.880 54.463 56.400 -0.095 0.000 0.929 140 E CB 1.183 30.875 29.700 -0.014 0.000 1.161 140 E HN 0.141 8.322 8.360 -0.298 0.000 0.453 141 R N 0.372 120.869 120.500 -0.004 0.000 2.153 141 R HA -0.253 4.101 4.340 0.024 0.000 0.218 141 R C 0.751 177.083 176.300 0.053 0.000 1.072 141 R CA 2.650 58.766 56.100 0.026 0.000 0.990 141 R CB 0.059 30.378 30.300 0.031 0.000 0.889 141 R HN 0.608 8.874 8.270 -0.006 0.000 0.452 142 S N -2.479 113.254 115.700 0.056 0.000 2.407 142 S HA -0.202 4.302 4.470 0.057 0.000 0.235 142 S C 0.882 175.537 174.600 0.092 0.000 1.036 142 S CA 2.693 60.934 58.200 0.068 0.000 1.013 142 S CB -0.576 62.666 63.200 0.070 0.000 0.820 142 S HN -0.086 8.226 8.310 0.044 0.024 0.476 143 E N -0.138 120.136 120.200 0.124 0.000 2.079 143 E HA 0.019 4.455 4.350 0.144 0.000 0.191 143 E C 0.268 176.953 176.600 0.141 0.000 0.961 143 E CA -0.008 56.489 56.400 0.161 0.000 0.823 143 E CB 0.876 30.736 29.700 0.267 0.000 0.789 143 E HN -0.744 7.665 8.360 0.119 0.022 0.459 144 L N 1.246 122.545 121.223 0.126 0.000 2.554 144 L HA -0.204 4.230 4.340 0.156 0.000 0.293 144 L C -1.990 174.957 176.870 0.128 0.000 1.252 144 L CA -0.556 54.360 54.840 0.126 0.000 0.862 144 L CB -0.832 41.274 42.059 0.079 0.000 1.113 144 L HN -0.959 7.336 8.230 0.109 0.000 0.510 145 P HA -0.173 4.308 4.420 0.101 0.000 0.259 145 P C -0.497 176.861 177.300 0.097 0.000 1.155 145 P CA 0.637 63.809 63.100 0.120 0.000 0.759 145 P CB 0.154 31.932 31.700 0.130 0.000 0.753 146 A N 5.323 128.188 122.820 0.075 0.000 1.984 146 A HA -0.112 4.250 4.320 0.069 0.000 0.214 146 A C 0.775 178.395 177.584 0.059 0.000 1.173 146 A CA 1.863 53.938 52.037 0.064 0.000 0.673 146 A CB 0.024 19.055 19.000 0.051 0.000 0.830 146 A HN 0.397 8.588 8.150 0.069 0.000 0.453 147 E N -3.328 116.903 120.200 0.053 0.000 2.526 147 E HA -0.172 4.202 4.350 0.040 0.000 0.198 147 E C -0.821 175.813 176.600 0.057 0.000 1.091 147 E CA 0.018 56.445 56.400 0.045 0.000 0.880 147 E CB -0.977 28.743 29.700 0.033 0.000 0.873 147 E HN 0.164 8.555 8.360 0.052 0.000 0.527 148 I N -3.096 117.520 120.570 0.077 0.000 2.750 148 I HA 0.320 4.546 4.170 0.093 0.000 0.308 148 I C -1.123 175.059 176.117 0.108 0.000 1.016 148 I CA -2.401 58.960 61.300 0.102 0.000 1.098 148 I CB 2.262 40.342 38.000 0.134 0.000 1.279 148 I HN -1.016 7.101 8.210 0.079 0.141 0.454 149 N N 3.050 121.824 118.700 0.124 0.000 3.102 149 N HA 0.124 4.935 4.740 0.118 0.000 0.299 149 N C -1.661 173.952 175.510 0.171 0.000 1.482 149 N CA -0.999 52.125 53.050 0.124 0.000 0.785 149 N CB 3.218 41.758 38.487 0.088 0.000 1.680 149 N HN 0.249 8.708 8.380 0.132 0.000 0.594 150 E N -4.662 115.640 120.200 0.169 0.000 2.626 150 E HA 0.062 4.557 4.350 0.242 0.000 0.198 150 E C -0.007 176.705 176.600 0.186 0.000 0.943 150 E CA 0.555 57.090 56.400 0.224 0.000 1.515 150 E CB 0.420 30.297 29.700 0.295 0.000 1.677 150 E HN 0.260 8.703 8.360 0.139 0.000 0.897 151 A N 1.949 124.854 122.820 0.142 0.000 1.845 151 A HA -0.228 4.180 4.320 0.148 0.000 0.215 151 A C 2.285 179.932 177.584 0.106 0.000 1.195 151 A CA 3.253 55.364 52.037 0.124 0.000 0.616 151 A CB -0.701 18.353 19.000 0.090 0.000 0.832 151 A HN -0.449 8.006 8.150 0.127 -0.229 0.443 152 L N -4.489 116.779 121.223 0.075 0.000 2.197 152 L HA -0.380 3.991 4.340 0.052 0.000 0.215 152 L C 1.273 178.179 176.870 0.059 0.000 1.095 152 L CA 3.044 57.916 54.840 0.053 0.000 0.764 152 L CB -0.986 41.085 42.059 0.020 0.000 0.897 152 L HN -0.144 8.128 8.230 0.069 0.000 0.436 153 I N -5.943 114.662 120.570 0.058 0.000 3.030 153 I HA -0.287 3.822 4.170 -0.102 0.000 0.270 153 I C 1.424 177.598 176.117 0.095 0.000 1.211 153 I CA 1.696 62.997 61.300 0.001 0.000 1.479 153 I CB -0.313 37.694 38.000 0.011 0.000 1.105 153 I HN -1.032 7.068 8.210 0.088 0.163 0.447 154 V N 1.333 121.356 119.914 0.182 0.000 2.223 154 V HA -0.508 3.844 4.120 0.386 0.000 0.244 154 V C 1.913 178.141 176.094 0.223 0.000 1.045 154 V CA 4.455 66.915 62.300 0.266 0.000 1.000 154 V CB -0.245 31.717 31.823 0.231 0.000 0.635 154 V HN 0.137 8.272 8.190 0.167 0.155 0.445 155 E N -0.376 119.918 120.200 0.156 0.000 2.265 155 E HA -0.358 4.058 4.350 0.110 0.000 0.196 155 E C 1.995 178.644 176.600 0.081 0.000 0.996 155 E CA 2.354 58.824 56.400 0.116 0.000 0.832 155 E CB -0.218 29.541 29.700 0.097 0.000 0.756 155 E HN -0.696 7.749 8.360 0.141 0.000 0.491 156 F N -0.131 119.759 119.950 -0.100 0.000 2.115 156 F HA -0.413 4.017 4.527 -0.162 0.000 0.300 156 F C 1.898 177.498 175.800 -0.334 0.000 1.092 156 F CA 3.348 61.192 58.000 -0.260 0.000 1.245 156 F CB -0.036 38.690 39.000 -0.457 0.000 0.995 156 F HN -0.732 7.540 8.300 0.187 0.140 0.481 157 Y N -2.985 117.215 120.300 -0.167 0.000 2.373 157 Y HA -0.244 4.109 4.550 -0.328 0.000 0.293 157 Y C 1.554 177.339 175.900 -0.190 0.000 1.129 157 Y CA 2.435 60.392 58.100 -0.237 0.000 1.226 157 Y CB -0.288 38.061 38.460 -0.185 0.000 1.000 157 Y HN -0.540 7.753 8.280 0.035 0.008 0.549 158 S N -1.403 114.305 115.700 0.013 0.000 2.469 158 S HA -0.179 4.302 4.470 0.019 0.000 0.238 158 S C 0.151 174.702 174.600 -0.081 0.000 0.998 158 S CA 1.609 59.805 58.200 -0.006 0.000 0.957 158 S CB 0.236 63.451 63.200 0.025 0.000 0.764 158 S HN -0.278 7.908 8.310 0.048 0.152 0.514 159 R N 0.000 120.386 120.500 -0.190 0.000 2.786 159 R HA 0.000 4.249 4.340 -0.151 0.000 0.208 159 R CA 0.000 55.962 56.100 -0.230 0.000 0.921 159 R CB 0.000 30.080 30.300 -0.367 0.000 0.687 159 R HN 0.000 7.939 8.270 -0.264 0.172 0.535