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 1gd5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMGDTFIRH IALLGFEKRF VPSQHYVYMF LVKWQDLSEK VVYRRFTEIY DATA SEQUENCE EFHKTLKEMF PIEAGAINPE NRIIPHLPAP KWFDGQRAAE NRQGTLTEYC DATA SEQUENCE STLMSLPTKI SRCPHLLDFF KVRPDDLKLP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 1 G C 0.000 174.921 174.900 0.034 0.000 0.946 1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 2 S N -0.888 114.834 115.700 0.036 0.000 2.615 2 S HA 0.261 4.757 4.470 0.044 0.000 0.269 2 S C -1.083 173.541 174.600 0.040 0.000 1.161 2 S CA -0.456 57.766 58.200 0.037 0.000 0.817 2 S CB 2.068 65.281 63.200 0.022 0.000 1.131 2 S HN 0.057 8.389 8.310 0.036 0.000 0.467 3 M N 2.514 122.139 119.600 0.042 0.000 2.228 3 M HA 0.087 4.595 4.480 0.047 0.000 0.351 3 M C -0.477 175.811 176.300 -0.019 0.000 1.233 3 M CA 0.808 56.125 55.300 0.028 0.000 1.129 3 M CB 0.498 33.127 32.600 0.049 0.000 1.604 3 M HN 0.040 8.356 8.290 0.044 0.000 0.457 4 G N 3.018 111.785 108.800 -0.056 0.000 5.312 4 G HA2 0.110 4.020 3.960 -0.083 0.000 0.204 4 G HA3 0.110 4.044 3.960 -0.044 0.000 0.204 4 G C -1.814 173.030 174.900 -0.092 0.000 1.097 4 G CA 0.427 45.486 45.100 -0.069 0.000 0.621 4 G HN 0.515 8.759 8.290 -0.076 0.000 0.290 5 D N -1.480 118.825 120.400 -0.157 0.000 1.521 5 D HA -0.033 4.540 4.640 -0.113 0.000 0.712 5 D C -0.392 175.743 176.300 -0.275 0.000 0.743 5 D CA 0.192 54.093 54.000 -0.164 0.000 1.202 5 D CB 1.021 41.751 40.800 -0.117 0.000 1.434 5 D HN -0.438 7.818 8.370 -0.190 0.000 0.482 6 T N -1.195 112.996 114.554 -0.604 0.000 0.541 6 T HA -0.415 2.977 4.350 -1.597 0.000 0.774 6 T C -1.895 171.988 174.700 -1.362 0.000 0.992 6 T CA 1.510 63.020 62.100 -0.982 0.000 4.077 6 T CB 0.098 68.840 68.868 -0.210 0.000 2.303 6 T HN -0.256 7.660 8.240 -0.540 0.000 0.398 7 F N -4.076 116.069 119.950 0.324 0.000 2.675 7 F HA 0.285 4.913 4.527 0.168 0.000 0.324 7 F C -1.389 174.500 175.800 0.147 0.000 1.106 7 F CA -1.767 56.358 58.000 0.208 0.000 0.970 7 F CB 2.837 41.909 39.000 0.119 0.000 1.385 7 F HN -0.169 8.219 8.300 0.147 0.000 0.489 8 I N -1.781 118.862 120.570 0.122 0.000 2.577 8 I HA 0.149 4.150 4.170 -0.281 0.000 0.305 8 I C -0.675 175.458 176.117 0.025 0.000 0.986 8 I CA -1.496 59.736 61.300 -0.113 0.000 1.189 8 I CB 0.698 38.562 38.000 -0.228 0.000 1.355 8 I HN 0.306 8.628 8.210 0.186 0.000 0.476 9 R N 4.816 125.332 120.500 0.026 0.000 2.051 9 R HA -0.046 4.343 4.340 0.081 0.000 0.218 9 R C -0.227 176.156 176.300 0.138 0.000 1.188 9 R CA 0.719 56.876 56.100 0.094 0.000 0.992 9 R CB 2.098 32.480 30.300 0.136 0.000 0.883 9 R HN 0.177 8.419 8.270 -0.047 0.000 0.444 10 H N -7.217 111.812 119.070 -0.069 0.000 2.838 10 H HA 0.159 4.679 4.556 -0.060 0.000 0.269 10 H C -2.862 172.425 175.328 -0.069 0.000 1.463 10 H CA -0.733 55.278 56.048 -0.061 0.000 1.141 10 H CB 1.097 30.831 29.762 -0.047 0.000 1.821 10 H HN -0.439 7.913 8.280 0.120 0.000 0.544 11 I N -0.995 119.269 120.570 -0.511 0.000 2.562 11 I HA 0.468 4.437 4.170 -0.514 -0.107 0.301 11 I C -1.030 174.716 176.117 -0.618 0.000 1.003 11 I CA -1.626 59.383 61.300 -0.485 0.000 1.127 11 I CB 2.427 40.356 38.000 -0.117 0.000 1.304 11 I HN -0.098 7.979 8.210 -0.222 0.000 0.446 12 A N 3.893 126.456 122.820 -0.427 0.000 2.408 12 A HA 0.407 4.604 4.320 -0.205 0.000 0.295 12 A C -2.915 174.507 177.584 -0.269 0.000 1.040 12 A CA -0.797 51.072 52.037 -0.280 0.000 0.707 12 A CB 2.644 21.515 19.000 -0.215 0.000 1.235 12 A HN 0.683 8.629 8.150 -0.340 0.000 0.418 13 L N 2.573 123.578 121.223 -0.363 0.000 2.357 13 L HA 0.103 3.994 4.340 -0.749 0.000 0.273 13 L C -0.957 175.641 176.870 -0.454 0.000 1.080 13 L CA -0.585 53.861 54.840 -0.657 0.000 0.803 13 L CB 1.935 43.410 42.059 -0.975 0.000 1.174 13 L HN 0.385 8.434 8.230 -0.301 0.000 0.443 14 L N 2.750 123.707 121.223 -0.443 0.000 2.262 14 L HA 0.318 4.506 4.340 -0.254 0.000 0.197 14 L C -0.135 176.527 176.870 -0.346 0.000 1.073 14 L CA 0.034 54.691 54.840 -0.305 0.000 0.800 14 L CB 1.484 43.406 42.059 -0.228 0.000 0.987 14 L HN 0.440 8.352 8.230 -0.531 0.000 0.470 15 G N -3.762 104.792 108.800 -0.410 0.000 2.520 15 G HA2 -0.023 3.513 3.960 -0.707 0.000 0.067 15 G HA3 -0.023 3.592 3.960 -0.575 0.000 0.067 15 G C -1.560 173.078 174.900 -0.437 0.000 0.977 15 G CA -0.096 44.662 45.100 -0.570 0.000 1.152 15 G HN -0.475 7.574 8.290 -0.402 0.000 0.479 16 F N 1.390 121.346 119.950 0.010 0.000 2.291 16 F HA 0.398 4.986 4.527 0.101 0.000 0.305 16 F C -0.106 175.686 175.800 -0.014 0.000 1.171 16 F CA -0.665 57.360 58.000 0.042 0.000 1.090 16 F CB 1.717 40.748 39.000 0.052 0.000 1.436 16 F HN -0.056 8.051 8.300 -0.322 0.000 0.509 17 E N -2.053 118.225 120.200 0.131 0.000 2.389 17 E HA 0.032 4.344 4.350 -0.064 0.000 0.281 17 E C -2.182 174.165 176.600 -0.421 0.000 1.111 17 E CA -0.431 55.927 56.400 -0.071 0.000 0.869 17 E CB 3.640 33.360 29.700 0.033 0.000 1.259 17 E HN -0.115 8.355 8.360 0.183 0.000 0.434 18 K N 2.680 122.693 120.400 -0.645 0.000 2.521 18 K HA 0.311 3.561 4.320 -1.784 0.000 0.248 18 K C -1.292 174.636 176.600 -1.120 0.000 0.978 18 K CA -1.052 54.511 56.287 -1.207 0.000 0.947 18 K CB -0.153 31.707 32.500 -1.066 0.000 1.165 18 K HN 0.348 8.349 8.250 -0.415 0.000 0.445 19 R N 5.138 125.195 120.500 -0.739 0.000 2.310 19 R HA 0.245 4.212 4.340 -0.622 0.000 0.316 19 R C -0.761 175.307 176.300 -0.386 0.000 1.004 19 R CA -0.913 54.898 56.100 -0.482 0.000 0.900 19 R CB 0.814 31.073 30.300 -0.069 0.000 1.152 19 R HN -0.088 7.916 8.270 -0.443 0.000 0.513 20 F N 3.830 123.787 119.950 0.012 0.000 2.789 20 F HA -0.063 4.459 4.527 -0.008 0.000 0.300 20 F C -0.609 175.113 175.800 -0.129 0.000 1.132 20 F CA 0.381 58.364 58.000 -0.029 0.000 1.404 20 F CB 0.286 39.294 39.000 0.013 0.000 1.114 20 F HN 0.456 8.376 8.300 -0.632 0.000 0.584 21 V N -7.381 112.544 119.914 0.017 0.000 3.040 21 V HA 0.336 4.483 4.120 -0.035 -0.047 0.312 21 V C -2.023 174.092 176.094 0.035 0.000 1.115 21 V CA -4.262 58.041 62.300 0.005 0.000 0.998 21 V CB 2.436 34.303 31.823 0.075 0.000 1.042 21 V HN -0.982 7.157 8.190 0.010 0.057 0.433 22 P HA 0.163 4.603 4.420 0.034 0.000 0.245 22 P C -1.278 176.030 177.300 0.014 0.000 1.212 22 P CA 0.670 63.798 63.100 0.047 0.000 0.774 22 P CB 0.386 32.122 31.700 0.061 0.000 0.999 23 S N -1.912 113.736 115.700 -0.088 0.000 2.638 23 S HA 0.179 4.605 4.470 -0.073 0.000 0.274 23 S C -1.853 172.401 174.600 -0.577 0.000 1.157 23 S CA -1.710 56.391 58.200 -0.164 0.000 0.826 23 S CB 3.426 66.665 63.200 0.064 0.000 1.139 23 S HN -1.002 7.095 8.310 -0.181 0.104 0.474 24 Q N 0.859 120.498 119.800 -0.269 0.000 2.307 24 Q HA -0.004 4.235 4.340 -0.167 0.000 0.261 24 Q C -0.596 175.355 176.000 -0.082 0.000 1.051 24 Q CA -0.132 55.565 55.803 -0.176 0.000 0.911 24 Q CB -0.714 28.024 28.738 -0.001 0.000 1.227 24 Q HN 0.180 8.396 8.270 -0.091 0.000 0.418 25 H N 1.889 121.077 119.070 0.197 0.000 3.159 25 H HA 0.060 4.794 4.556 0.297 0.000 0.313 25 H C -1.810 173.705 175.328 0.312 0.000 1.071 25 H CA -1.198 55.019 56.048 0.282 0.000 1.451 25 H CB 0.102 30.009 29.762 0.241 0.000 2.075 25 H HN 0.004 8.178 8.280 -0.176 0.000 0.443 26 Y N 2.220 122.660 120.300 0.233 0.000 2.357 26 Y HA -0.081 4.484 4.550 0.026 0.000 0.340 26 Y C -0.206 175.742 175.900 0.081 0.000 1.260 26 Y CA -0.288 57.876 58.100 0.106 0.000 1.425 26 Y CB 0.846 39.349 38.460 0.072 0.000 1.326 26 Y HN 0.052 8.588 8.280 0.427 0.000 0.580 27 V N -4.301 115.648 119.914 0.059 0.000 3.158 27 V HA 0.293 4.160 4.120 -0.422 0.000 0.311 27 V C -2.552 173.470 176.094 -0.119 0.000 1.181 27 V CA -2.589 59.602 62.300 -0.182 0.000 1.054 27 V CB 3.237 34.980 31.823 -0.133 0.000 1.085 27 V HN 0.214 8.283 8.190 -0.013 0.114 0.446 28 Y N -4.608 115.806 120.300 0.189 0.000 2.341 28 Y HA 0.335 5.020 4.550 0.080 -0.087 0.337 28 Y C -0.838 175.115 175.900 0.089 0.000 1.014 28 Y CA -3.006 55.164 58.100 0.117 0.000 1.111 28 Y CB 0.991 39.500 38.460 0.082 0.000 1.194 28 Y HN 0.501 8.541 8.280 -0.400 0.000 0.462 29 M N 4.023 123.679 119.600 0.093 0.000 2.220 29 M HA 0.110 4.560 4.480 -0.050 0.000 0.343 29 M C -1.673 174.546 176.300 -0.135 0.000 1.470 29 M CA -1.522 53.749 55.300 -0.049 0.000 1.161 29 M CB -0.865 31.674 32.600 -0.103 0.000 1.737 29 M HN -0.031 8.094 8.290 0.051 0.196 0.464 30 F N 7.121 126.938 119.950 -0.222 0.000 2.450 30 F HA 0.183 4.562 4.527 -0.246 0.000 0.332 30 F C -2.057 173.537 175.800 -0.343 0.000 1.093 30 F CA -0.714 57.123 58.000 -0.273 0.000 1.003 30 F CB 3.752 42.582 39.000 -0.282 0.000 1.151 30 F HN 0.783 9.127 8.300 0.073 0.000 0.474 31 L N 2.999 124.131 121.223 -0.152 0.000 2.265 31 L HA 0.401 4.614 4.340 -0.213 0.000 0.289 31 L C -1.706 174.978 176.870 -0.310 0.000 1.033 31 L CA -1.049 53.663 54.840 -0.214 0.000 0.814 31 L CB 0.825 42.773 42.059 -0.185 0.000 1.203 31 L HN 0.837 8.960 8.230 -0.179 0.000 0.423 32 V N 5.062 124.742 119.914 -0.390 0.000 2.427 32 V HA 0.231 3.975 4.120 -0.628 0.000 0.286 32 V C -2.655 173.282 176.094 -0.262 0.000 1.034 32 V CA -1.789 60.177 62.300 -0.556 0.000 0.893 32 V CB 2.271 33.479 31.823 -1.024 0.000 0.982 32 V HN 0.751 8.758 8.190 -0.305 0.000 0.452 33 K N 8.863 129.115 120.400 -0.247 0.000 2.367 33 K HA 0.366 4.722 4.320 0.061 0.000 0.263 33 K C -1.386 175.223 176.600 0.016 0.000 1.000 33 K CA -1.378 54.901 56.287 -0.014 0.000 0.891 33 K CB 1.804 34.372 32.500 0.113 0.000 1.117 33 K HN 0.253 8.291 8.250 -0.355 0.000 0.443 34 W N 5.645 126.960 121.300 0.025 0.000 2.381 34 W HA 0.104 4.813 4.660 0.082 0.000 0.329 34 W C 0.566 177.122 176.519 0.062 0.000 1.157 34 W CA -0.566 56.811 57.345 0.053 0.000 1.240 34 W CB 1.356 30.833 29.460 0.029 0.000 1.199 34 W HN 0.711 9.050 8.180 0.443 0.106 0.579 35 Q N 2.344 122.330 119.800 0.310 0.000 2.444 35 Q HA -0.234 4.206 4.340 0.167 0.000 0.206 35 Q C -0.727 175.386 176.000 0.188 0.000 0.948 35 Q CA 1.946 57.873 55.803 0.206 0.000 0.946 35 Q CB -0.024 28.817 28.738 0.171 0.000 1.027 35 Q HN 0.561 9.040 8.270 0.347 0.000 0.513 36 D N 0.102 120.634 120.400 0.221 0.000 3.165 36 D HA -0.008 4.692 4.640 0.100 0.000 0.264 36 D C 0.601 176.942 176.300 0.068 0.000 1.363 36 D CA 0.814 54.891 54.000 0.128 0.000 1.166 36 D CB 0.239 41.110 40.800 0.118 0.000 1.291 36 D HN -0.214 8.286 8.370 0.330 0.067 0.390 37 L N -0.605 120.634 121.223 0.026 0.000 2.450 37 L HA -0.042 4.215 4.340 -0.139 0.000 0.224 37 L C -0.102 176.767 176.870 -0.002 0.000 1.149 37 L CA 1.112 55.877 54.840 -0.126 0.000 0.816 37 L CB -0.143 41.587 42.059 -0.548 0.000 0.932 37 L HN 0.182 8.468 8.230 0.094 0.000 0.449 38 S N -4.414 111.364 115.700 0.130 0.000 3.514 38 S HA -0.450 4.209 4.470 0.141 -0.104 0.634 38 S C -0.529 174.168 174.600 0.161 0.000 2.489 38 S CA 0.680 58.954 58.200 0.124 0.000 2.771 38 S CB -0.022 63.211 63.200 0.055 0.000 0.328 38 S HN -0.817 7.544 8.310 0.195 0.066 1.714 39 E N 2.312 122.569 120.200 0.095 0.000 2.415 39 E HA -0.122 4.286 4.350 0.096 0.000 0.263 39 E C -0.900 175.743 176.600 0.072 0.000 0.995 39 E CA 0.615 57.060 56.400 0.074 0.000 0.915 39 E CB 0.353 30.070 29.700 0.028 0.000 0.951 39 E HN 0.220 8.620 8.360 0.066 0.000 0.449 40 K N 3.004 123.453 120.400 0.081 0.000 2.523 40 K HA 0.398 4.728 4.320 0.018 0.000 0.257 40 K C -2.489 174.090 176.600 -0.034 0.000 0.932 40 K CA -2.130 54.192 56.287 0.058 0.000 0.812 40 K CB 4.304 36.906 32.500 0.170 0.000 1.326 40 K HN 0.403 8.688 8.250 0.058 0.000 0.433 41 V N 0.378 120.248 119.914 -0.072 0.000 2.581 41 V HA 0.786 4.783 4.120 -0.206 0.000 0.303 41 V C -1.613 174.350 176.094 -0.218 0.000 1.041 41 V CA -3.367 58.824 62.300 -0.182 0.000 0.907 41 V CB 1.601 33.304 31.823 -0.200 0.000 0.994 41 V HN 0.113 8.281 8.190 -0.037 0.000 0.442 42 V N 0.455 120.171 119.914 -0.331 0.000 3.087 42 V HA 0.490 4.573 4.120 -0.061 0.000 0.306 42 V C -2.751 173.174 176.094 -0.281 0.000 1.187 42 V CA -2.090 60.084 62.300 -0.210 0.000 0.999 42 V CB 3.957 35.717 31.823 -0.105 0.000 1.049 42 V HN 0.438 8.422 8.190 -0.343 0.000 0.431 43 Y N 1.195 121.514 120.300 0.032 0.000 2.341 43 Y HA 0.512 5.122 4.550 0.100 0.000 0.337 43 Y C -0.412 175.530 175.900 0.071 0.000 1.014 43 Y CA -1.753 56.383 58.100 0.060 0.000 1.111 43 Y CB 1.707 40.174 38.460 0.012 0.000 1.194 43 Y HN 0.272 8.877 8.280 0.540 0.000 0.462 44 R N 0.466 121.133 120.500 0.280 0.000 2.744 44 R HA 0.470 4.888 4.340 0.131 0.000 0.279 44 R C -1.585 174.789 176.300 0.123 0.000 0.977 44 R CA -1.615 54.623 56.100 0.230 0.000 0.906 44 R CB 4.658 35.072 30.300 0.190 0.000 1.197 44 R HN 0.519 9.005 8.270 0.360 0.000 0.463 45 R N -0.399 120.078 120.500 -0.039 0.000 2.892 45 R HA 0.333 4.344 4.340 -0.547 0.000 0.265 45 R C 0.977 177.149 176.300 -0.213 0.000 1.025 45 R CA -1.738 54.153 56.100 -0.348 0.000 0.982 45 R CB 2.312 32.257 30.300 -0.591 0.000 1.185 45 R HN 0.317 8.586 8.270 -0.000 0.000 0.484 46 F N -0.082 119.707 119.950 -0.268 0.000 2.031 46 F HA -0.162 4.175 4.527 -0.316 0.000 0.295 46 F C 1.986 177.220 175.800 -0.943 0.000 1.133 46 F CA 3.194 60.915 58.000 -0.464 0.000 1.188 46 F CB -1.153 37.712 39.000 -0.224 0.000 0.974 46 F HN 0.665 8.671 8.300 -0.490 0.000 0.473 47 T N -0.969 113.188 114.554 -0.662 0.000 2.897 47 T HA -0.405 3.995 4.350 0.083 0.000 0.271 47 T C 2.218 176.831 174.700 -0.146 0.000 1.084 47 T CA 3.973 65.934 62.100 -0.231 0.000 1.123 47 T CB -0.521 68.267 68.868 -0.134 0.000 0.865 47 T HN 0.136 7.587 8.240 -1.316 0.000 0.496 48 E N 0.266 120.335 120.200 -0.219 0.000 2.051 48 E HA -0.192 4.153 4.350 -0.009 0.000 0.189 48 E C 2.108 178.767 176.600 0.098 0.000 0.979 48 E CA 3.390 59.762 56.400 -0.047 0.000 0.803 48 E CB -0.230 29.437 29.700 -0.055 0.000 0.761 48 E HN 0.109 8.201 8.360 -0.376 0.043 0.451 49 I N 0.419 121.051 120.570 0.103 0.000 2.286 49 I HA -0.512 3.958 4.170 0.499 0.000 0.248 49 I C 2.193 178.614 176.117 0.506 0.000 1.115 49 I CA 4.257 65.767 61.300 0.350 0.000 1.392 49 I CB -0.159 38.037 38.000 0.327 0.000 1.065 49 I HN -0.155 7.962 8.210 -0.038 0.071 0.418 50 Y N -2.183 118.327 120.300 0.351 0.000 2.163 50 Y HA -0.391 4.372 4.550 0.355 0.000 0.288 50 Y C 2.469 178.530 175.900 0.268 0.000 1.136 50 Y CA 0.252 58.540 58.100 0.313 0.000 1.147 50 Y CB -1.492 37.125 38.460 0.262 0.000 0.987 50 Y HN 0.228 8.431 8.280 -0.119 0.006 0.509 51 E N 0.132 120.533 120.200 0.335 0.000 2.085 51 E HA -0.370 4.097 4.350 0.195 0.000 0.194 51 E C 2.129 178.841 176.600 0.186 0.000 0.994 51 E CA 2.492 59.016 56.400 0.207 0.000 0.801 51 E CB -0.709 29.065 29.700 0.123 0.000 0.743 51 E HN -0.154 8.191 8.360 0.279 0.183 0.453 52 F N 0.876 120.837 119.950 0.019 0.000 2.026 52 F HA -0.477 3.905 4.527 -0.240 0.000 0.296 52 F C 1.702 177.577 175.800 0.125 0.000 1.133 52 F CA 4.053 61.945 58.000 -0.180 0.000 1.188 52 F CB -0.092 38.447 39.000 -0.768 0.000 0.968 52 F HN 0.258 8.630 8.300 0.296 0.105 0.476 53 H N 0.567 119.917 119.070 0.467 0.000 2.353 53 H HA -0.387 4.430 4.556 0.434 0.000 0.298 53 H C 2.473 177.891 175.328 0.150 0.000 1.103 53 H CA 3.461 59.758 56.048 0.414 0.000 1.293 53 H CB -0.060 29.989 29.762 0.479 0.000 1.372 53 H HN -0.033 8.778 8.280 0.884 0.000 0.501 54 K N -1.766 118.723 120.400 0.149 0.000 2.057 54 K HA -0.365 3.926 4.320 -0.049 0.000 0.207 54 K C 2.432 179.009 176.600 -0.039 0.000 1.049 54 K CA 3.811 60.112 56.287 0.023 0.000 0.931 54 K CB -0.206 32.345 32.500 0.085 0.000 0.714 54 K HN 0.307 8.626 8.250 0.314 0.119 0.440 55 T N 3.026 117.565 114.554 -0.026 0.000 2.821 55 T HA -0.380 3.927 4.350 -0.071 0.000 0.267 55 T C 1.251 175.864 174.700 -0.145 0.000 1.046 55 T CA 5.064 67.124 62.100 -0.066 0.000 1.139 55 T CB -0.030 68.826 68.868 -0.019 0.000 0.871 55 T HN 0.070 8.108 8.240 0.020 0.214 0.454 56 L N 1.908 123.030 121.223 -0.168 0.000 1.989 56 L HA -0.363 3.837 4.340 -0.234 0.000 0.211 56 L C 1.309 178.152 176.870 -0.046 0.000 1.071 56 L CA 3.739 58.471 54.840 -0.179 0.000 0.749 56 L CB -0.750 41.214 42.059 -0.158 0.000 0.890 56 L HN 0.432 8.504 8.230 -0.137 0.076 0.431 57 K N -2.753 117.565 120.400 -0.136 0.000 2.209 57 K HA -0.197 4.240 4.320 -0.059 -0.152 0.204 57 K C 3.057 179.612 176.600 -0.075 0.000 1.048 57 K CA 1.681 57.902 56.287 -0.109 0.000 0.940 57 K CB -1.122 31.271 32.500 -0.177 0.000 0.729 57 K HN 0.073 8.196 8.250 -0.211 0.000 0.451 58 E N -1.140 119.003 120.200 -0.094 0.000 2.021 58 E HA -0.199 4.103 4.350 -0.081 0.000 0.189 58 E C 2.275 178.792 176.600 -0.139 0.000 0.980 58 E CA 2.231 58.572 56.400 -0.098 0.000 0.803 58 E CB -0.115 29.532 29.700 -0.089 0.000 0.766 58 E HN -0.426 7.733 8.360 -0.103 0.139 0.449 59 M N -2.038 117.432 119.600 -0.217 0.000 2.086 59 M HA -0.249 4.038 4.480 -0.322 0.000 0.261 59 M C 1.085 177.126 176.300 -0.432 0.000 1.067 59 M CA 3.644 58.706 55.300 -0.397 0.000 1.116 59 M CB 1.152 33.371 32.600 -0.635 0.000 1.348 59 M HN -0.166 8.002 8.290 -0.203 0.000 0.407 60 F N -2.316 117.536 119.950 -0.163 0.000 2.309 60 F HA 0.384 4.849 4.527 -0.104 0.000 0.366 60 F C -1.708 174.030 175.800 -0.103 0.000 1.104 60 F CA -2.262 55.663 58.000 -0.126 0.000 1.179 60 F CB -0.358 38.559 39.000 -0.139 0.000 1.437 60 F HN -0.154 8.035 8.300 -0.014 0.103 0.528 61 P HA 0.010 4.583 4.420 -0.006 -0.157 0.231 61 P C -0.200 177.116 177.300 0.027 0.000 1.168 61 P CA 0.974 64.080 63.100 0.010 0.000 0.779 61 P CB 0.724 32.415 31.700 -0.016 0.000 0.844 62 I N -2.152 118.452 120.570 0.056 0.000 2.252 62 I HA -0.307 3.880 4.170 0.028 0.000 0.245 62 I C 1.624 177.764 176.117 0.038 0.000 1.102 62 I CA 2.575 63.902 61.300 0.046 0.000 1.385 62 I CB -1.012 37.024 38.000 0.060 0.000 1.064 62 I HN -0.048 8.172 8.210 0.084 0.040 0.414 63 E N -3.878 116.353 120.200 0.050 0.000 2.472 63 E HA -0.266 4.082 4.350 -0.003 0.000 0.200 63 E C -0.809 175.803 176.600 0.020 0.000 1.046 63 E CA 1.258 57.664 56.400 0.010 0.000 0.871 63 E CB -1.525 28.143 29.700 -0.053 0.000 0.806 63 E HN 0.454 8.880 8.360 0.111 0.000 0.533 64 A N -3.526 119.302 122.820 0.014 0.000 2.616 64 A HA 0.274 4.607 4.320 0.021 0.000 0.294 64 A C -0.736 176.847 177.584 -0.001 0.000 1.091 64 A CA -0.064 51.970 52.037 -0.005 0.000 0.971 64 A CB 0.143 19.109 19.000 -0.056 0.000 1.222 64 A HN -0.692 7.329 8.150 0.023 0.143 0.521 65 G N -1.226 107.583 108.800 0.014 0.000 2.920 65 G HA2 0.081 4.045 3.960 0.007 0.000 0.215 65 G HA3 0.081 4.100 3.960 0.006 -0.056 0.215 65 G C -0.570 174.339 174.900 0.016 0.000 1.523 65 G CA 1.184 46.290 45.100 0.010 0.000 0.667 65 G HN -0.193 8.019 8.290 0.021 0.091 1.029 66 A N 0.771 123.601 122.820 0.018 0.000 2.072 66 A HA 0.298 4.626 4.320 0.014 0.000 0.216 66 A C 0.886 178.481 177.584 0.019 0.000 1.156 66 A CA 1.433 53.480 52.037 0.016 0.000 0.701 66 A CB 0.819 19.828 19.000 0.014 0.000 0.816 66 A HN 0.040 8.078 8.150 0.019 0.124 0.458 67 I N -4.970 115.616 120.570 0.025 0.000 3.976 67 I HA -0.003 4.183 4.170 0.025 0.000 0.337 67 I C -0.757 175.390 176.117 0.051 0.000 1.359 67 I CA 0.358 61.677 61.300 0.032 0.000 1.098 67 I CB -0.103 37.913 38.000 0.027 0.000 1.027 67 I HN -0.253 7.938 8.210 0.026 0.035 0.394 68 N N 0.224 118.956 118.700 0.054 0.000 2.258 68 N HA 0.037 4.848 4.740 0.117 0.000 0.183 68 N C -1.496 174.052 175.510 0.063 0.000 1.029 68 N CA 3.784 56.884 53.050 0.084 0.000 0.857 68 N CB -0.126 38.411 38.487 0.084 0.000 1.008 68 N HN 0.046 8.265 8.380 0.040 0.184 0.433 69 P HA -0.032 4.407 4.420 0.032 0.000 0.216 69 P C 1.354 178.666 177.300 0.019 0.000 1.156 69 P CA 2.658 65.775 63.100 0.028 0.000 0.855 69 P CB -0.120 31.592 31.700 0.020 0.000 0.786 70 E N -1.106 119.104 120.200 0.017 0.000 2.110 70 E HA -0.320 4.035 4.350 0.009 0.000 0.193 70 E C 0.341 176.947 176.600 0.011 0.000 0.988 70 E CA 2.473 58.880 56.400 0.012 0.000 0.804 70 E CB -1.081 28.625 29.700 0.011 0.000 0.745 70 E HN 0.512 8.883 8.360 0.019 0.000 0.458 71 N N -1.475 117.235 118.700 0.016 0.000 2.546 71 N HA 0.079 4.823 4.740 0.006 0.000 0.286 71 N C -0.564 174.949 175.510 0.006 0.000 1.259 71 N CA -1.227 51.831 53.050 0.013 0.000 0.939 71 N CB -0.063 38.438 38.487 0.023 0.000 1.243 71 N HN -0.143 8.237 8.380 0.023 0.014 0.511 72 R N 0.164 120.665 120.500 0.002 0.000 5.015 72 R HA -0.067 4.342 4.340 -0.001 -0.070 0.181 72 R C -0.427 175.841 176.300 -0.054 0.000 2.160 72 R CA 0.997 57.090 56.100 -0.011 0.000 1.752 72 R CB -2.064 28.239 30.300 0.006 0.000 1.324 72 R HN -0.272 7.917 8.270 0.006 0.086 0.820 73 I N -6.577 113.944 120.570 -0.082 0.000 3.820 73 I HA 0.312 4.417 4.170 -0.108 0.000 0.323 73 I C -1.652 174.377 176.117 -0.145 0.000 1.482 73 I CA -1.353 59.889 61.300 -0.097 0.000 1.048 73 I CB 1.213 39.184 38.000 -0.048 0.000 1.436 73 I HN 0.014 8.095 8.210 -0.071 0.087 0.575 74 I N 1.889 122.306 120.570 -0.255 0.000 2.428 74 I HA 0.180 4.258 4.170 -0.154 0.000 0.289 74 I C -1.813 173.962 176.117 -0.570 0.000 1.019 74 I CA -2.441 58.673 61.300 -0.311 0.000 1.351 74 I CB 0.748 38.658 38.000 -0.149 0.000 1.412 74 I HN -0.694 7.349 8.210 -0.279 0.000 0.513 75 P HA 0.050 4.434 4.420 -0.247 -0.112 0.268 75 P C -1.194 175.990 177.300 -0.194 0.000 1.282 75 P CA 0.014 62.914 63.100 -0.333 0.000 0.880 75 P CB -0.534 30.985 31.700 -0.302 0.000 0.971 76 H N 4.282 123.299 119.070 -0.088 0.000 3.456 76 H HA 0.009 4.543 4.556 -0.037 0.000 0.139 76 H C -0.410 174.854 175.328 -0.108 0.000 1.563 76 H CA -0.657 55.351 56.048 -0.066 0.000 1.646 76 H CB 1.401 31.138 29.762 -0.041 0.000 0.902 76 H HN -0.327 7.854 8.280 -0.166 0.000 0.830 77 L N -2.030 119.203 121.223 0.018 0.000 0.585 77 L HA -0.183 4.093 4.340 -0.107 0.000 0.356 77 L C -2.035 174.716 176.870 -0.197 0.000 1.005 77 L CA -0.922 53.864 54.840 -0.090 0.000 1.223 77 L CB -0.562 41.463 42.059 -0.057 0.000 0.027 77 L HN -0.072 8.192 8.230 0.056 0.000 0.092 78 P HA 0.137 4.373 4.420 -0.307 0.000 0.286 78 P C -1.338 175.834 177.300 -0.214 0.000 1.293 78 P CA -0.776 62.118 63.100 -0.343 0.000 0.770 78 P CB 0.814 32.057 31.700 -0.763 0.000 1.206 79 A N -2.611 120.185 122.820 -0.039 0.000 2.406 79 A HA 0.045 4.443 4.320 0.130 0.000 0.243 79 A C -0.339 177.397 177.584 0.253 0.000 1.082 79 A CA -1.624 50.525 52.037 0.187 0.000 0.786 79 A CB -0.531 18.717 19.000 0.414 0.000 1.029 79 A HN 0.093 8.275 8.150 0.054 0.000 0.495 80 P HA 0.000 4.550 4.420 0.215 0.000 0.231 80 P C -1.607 175.767 177.300 0.123 0.000 1.756 80 P CA 0.016 63.205 63.100 0.148 0.000 0.990 80 P CB -1.847 29.884 31.700 0.051 0.000 1.973 81 K N -4.095 116.433 120.400 0.214 0.000 2.603 81 K HA 0.185 4.541 4.320 0.061 0.000 0.195 81 K C -0.152 176.449 176.600 0.002 0.000 1.213 81 K CA 0.168 56.512 56.287 0.094 0.000 1.084 81 K CB -1.156 31.371 32.500 0.044 0.000 0.981 81 K HN 0.069 8.476 8.250 0.373 0.067 0.577 82 W N -0.805 120.373 121.300 -0.204 0.000 2.704 82 W HA -0.055 4.356 4.660 -0.414 0.000 0.266 82 W C 0.332 176.365 176.519 -0.810 0.000 1.266 82 W CA 2.011 59.017 57.345 -0.564 0.000 1.377 82 W CB 0.769 29.753 29.460 -0.794 0.000 1.082 82 W HN -0.213 8.195 8.180 0.380 0.000 0.608 83 F N -3.142 116.936 119.950 0.214 0.000 2.790 83 F HA 0.111 4.702 4.527 0.106 0.000 0.371 83 F C -1.320 174.525 175.800 0.076 0.000 1.293 83 F CA -1.192 56.881 58.000 0.123 0.000 1.205 83 F CB 0.347 39.414 39.000 0.111 0.000 1.047 83 F HN -0.981 7.459 8.300 0.234 0.000 0.510 84 D N 0.721 121.211 120.400 0.149 0.000 4.884 84 D HA -0.296 4.398 4.640 0.090 0.000 0.256 84 D C 0.483 176.836 176.300 0.089 0.000 1.544 84 D CA 1.308 55.362 54.000 0.090 0.000 1.066 84 D CB -0.175 40.644 40.800 0.032 0.000 1.319 84 D HN -0.195 8.225 8.370 0.084 0.000 0.745 85 G N 3.452 112.310 108.800 0.096 0.000 2.392 85 G HA2 -0.145 3.846 3.960 0.051 0.000 0.260 85 G HA3 -0.145 3.863 3.960 0.080 0.000 0.260 85 G C -0.271 174.673 174.900 0.072 0.000 1.226 85 G CA -0.168 44.976 45.100 0.074 0.000 0.913 85 G HN -0.400 7.957 8.290 0.111 0.000 0.483 86 Q N 0.731 120.565 119.800 0.057 0.000 2.291 86 Q HA -0.279 4.089 4.340 0.047 0.000 0.206 86 Q C 1.934 177.963 176.000 0.049 0.000 0.976 86 Q CA 3.263 59.094 55.803 0.047 0.000 0.875 86 Q CB 0.019 28.776 28.738 0.032 0.000 0.927 86 Q HN 0.305 8.605 8.270 0.051 0.000 0.450 87 R N -2.539 117.996 120.500 0.059 0.000 2.297 87 R HA -0.049 4.295 4.340 0.006 0.000 0.197 87 R C 0.307 176.673 176.300 0.110 0.000 0.943 87 R CA 0.883 57.004 56.100 0.034 0.000 1.038 87 R CB -0.226 30.046 30.300 -0.046 0.000 0.957 87 R HN 0.166 8.443 8.270 0.078 0.040 0.484 88 A N -1.838 121.072 122.820 0.149 0.000 1.943 88 A HA 0.111 4.561 4.320 0.217 0.000 0.213 88 A C 1.010 178.661 177.584 0.111 0.000 1.181 88 A CA 2.014 54.148 52.037 0.163 0.000 0.653 88 A CB 0.556 19.642 19.000 0.144 0.000 0.833 88 A HN -0.221 7.810 8.150 0.125 0.194 0.451 89 A N -0.661 122.212 122.820 0.090 0.000 1.845 89 A HA -0.279 4.098 4.320 0.095 0.000 0.215 89 A C 1.901 179.543 177.584 0.097 0.000 1.195 89 A CA 3.219 55.309 52.037 0.089 0.000 0.616 89 A CB -0.504 18.541 19.000 0.074 0.000 0.832 89 A HN -0.087 8.031 8.150 0.085 0.083 0.443 90 E N -3.674 116.570 120.200 0.073 0.000 2.515 90 E HA -0.358 4.030 4.350 0.064 0.000 0.201 90 E C 1.108 177.744 176.600 0.060 0.000 1.071 90 E CA 1.829 58.263 56.400 0.057 0.000 0.880 90 E CB -0.447 29.269 29.700 0.027 0.000 0.828 90 E HN -0.110 8.288 8.360 0.063 0.000 0.540 91 N N -0.698 118.053 118.700 0.085 0.000 2.176 91 N HA -0.236 4.540 4.740 0.059 0.000 0.187 91 N C 1.572 177.164 175.510 0.136 0.000 1.043 91 N CA 3.376 56.484 53.050 0.096 0.000 0.851 91 N CB 0.583 39.148 38.487 0.130 0.000 1.018 91 N HN -0.820 7.409 8.380 0.099 0.210 0.436 92 R N -0.550 120.058 120.500 0.179 0.000 2.096 92 R HA -0.306 4.220 4.340 0.311 0.000 0.235 92 R C 2.752 179.179 176.300 0.213 0.000 1.127 92 R CA 3.182 59.435 56.100 0.256 0.000 0.968 92 R CB -0.588 29.883 30.300 0.285 0.000 0.861 92 R HN -0.592 7.773 8.270 0.158 0.000 0.440 93 Q N -1.813 118.083 119.800 0.159 0.000 2.482 93 Q HA -0.096 4.312 4.340 0.114 0.000 0.209 93 Q C 1.144 177.182 176.000 0.064 0.000 0.961 93 Q CA 1.918 57.789 55.803 0.114 0.000 0.945 93 Q CB -0.100 28.706 28.738 0.114 0.000 1.012 93 Q HN 0.373 8.718 8.270 0.150 0.014 0.515 94 G N -0.931 107.910 108.800 0.068 0.000 2.828 94 G HA2 0.122 4.095 3.960 0.021 0.000 0.201 94 G HA3 0.122 4.100 3.960 0.029 0.000 0.201 94 G C 0.980 175.907 174.900 0.046 0.000 1.102 94 G CA 0.910 46.033 45.100 0.038 0.000 0.815 94 G HN -0.255 7.899 8.290 0.093 0.191 0.590 95 T N 5.662 120.264 114.554 0.080 0.000 2.746 95 T HA -0.327 4.052 4.350 0.048 0.000 0.267 95 T C 1.795 176.573 174.700 0.130 0.000 1.039 95 T CA 4.923 67.083 62.100 0.100 0.000 1.142 95 T CB -0.013 68.949 68.868 0.158 0.000 0.866 95 T HN 0.339 8.528 8.240 0.097 0.109 0.444 96 L N 1.120 122.421 121.223 0.129 0.000 2.023 96 L HA -0.248 4.177 4.340 0.143 0.000 0.205 96 L C 1.158 178.043 176.870 0.024 0.000 1.073 96 L CA 3.686 58.563 54.840 0.061 0.000 0.745 96 L CB -0.335 41.635 42.059 -0.147 0.000 0.900 96 L HN 0.003 8.318 8.230 0.143 0.000 0.435 97 T N 0.063 114.610 114.554 -0.011 0.000 2.760 97 T HA -0.433 3.874 4.350 -0.072 0.000 0.269 97 T C 2.004 176.703 174.700 -0.000 0.000 1.047 97 T CA 5.033 67.114 62.100 -0.032 0.000 1.139 97 T CB -0.565 68.286 68.868 -0.028 0.000 0.855 97 T HN -0.054 8.187 8.240 0.001 0.000 0.471 98 E N 0.911 121.129 120.200 0.030 0.000 2.102 98 E HA -0.194 4.169 4.350 0.021 0.000 0.190 98 E C 1.680 178.342 176.600 0.104 0.000 0.971 98 E CA 2.340 58.762 56.400 0.036 0.000 0.821 98 E CB 0.196 29.901 29.700 0.008 0.000 0.777 98 E HN 0.017 8.189 8.360 0.038 0.211 0.460 99 Y N 1.484 121.754 120.300 -0.050 0.000 2.224 99 Y HA -0.329 4.172 4.550 -0.082 0.000 0.289 99 Y C 1.789 177.636 175.900 -0.088 0.000 1.146 99 Y CA 1.358 59.413 58.100 -0.076 0.000 1.182 99 Y CB -0.282 38.130 38.460 -0.080 0.000 0.983 99 Y HN 0.301 8.491 8.280 0.159 0.185 0.524 100 C N -1.463 117.853 119.300 0.027 0.000 2.432 100 C HA -0.463 3.883 4.460 -0.190 0.000 0.277 100 C C 2.153 177.113 174.990 -0.049 0.000 1.249 100 C CA 4.260 63.243 59.018 -0.058 0.000 1.725 100 C CB -1.376 26.375 27.740 0.018 0.000 2.028 100 C HN 0.619 8.890 8.230 0.068 0.000 0.477 101 S N -1.106 114.591 115.700 -0.004 0.000 2.402 101 S HA -0.190 4.275 4.470 -0.008 0.000 0.229 101 S C 1.621 176.233 174.600 0.019 0.000 1.021 101 S CA 3.442 61.642 58.200 0.001 0.000 0.974 101 S CB -0.381 62.821 63.200 0.003 0.000 0.800 101 S HN -0.457 7.858 8.310 0.008 0.000 0.484 102 T N 3.663 118.257 114.554 0.068 0.000 2.976 102 T HA -0.011 4.383 4.350 0.074 0.000 0.257 102 T C 1.349 176.129 174.700 0.134 0.000 1.051 102 T CA 3.336 65.509 62.100 0.121 0.000 1.141 102 T CB 0.597 69.556 68.868 0.152 0.000 0.881 102 T HN 0.067 8.240 8.240 0.094 0.123 0.461 103 L N 2.659 123.892 121.223 0.016 0.000 2.131 103 L HA -0.401 3.945 4.340 0.010 0.000 0.210 103 L C 1.576 178.380 176.870 -0.110 0.000 1.092 103 L CA 3.667 58.388 54.840 -0.199 0.000 0.759 103 L CB -0.169 41.445 42.059 -0.742 0.000 0.903 103 L HN 0.764 8.870 8.230 -0.016 0.115 0.435 104 M N -3.915 115.635 119.600 -0.082 0.000 2.349 104 M HA -0.279 4.162 4.480 -0.065 0.000 0.266 104 M C 1.516 177.810 176.300 -0.009 0.000 1.076 104 M CA 2.646 57.918 55.300 -0.046 0.000 1.126 104 M CB -0.262 32.322 32.600 -0.028 0.000 1.392 104 M HN -0.571 7.656 8.290 -0.077 0.017 0.440 105 S N -0.005 115.702 115.700 0.012 0.000 2.404 105 S HA -0.152 4.324 4.470 0.009 0.000 0.223 105 S C 1.041 175.659 174.600 0.029 0.000 1.040 105 S CA 1.411 59.623 58.200 0.020 0.000 0.957 105 S CB 0.478 63.693 63.200 0.024 0.000 0.826 105 S HN -0.943 7.206 8.310 0.019 0.172 0.491 106 L N 3.625 124.883 121.223 0.057 0.000 2.811 106 L HA -0.149 4.229 4.340 0.064 0.000 0.304 106 L C -0.051 176.838 176.870 0.033 0.000 1.227 106 L CA 0.178 55.059 54.840 0.068 0.000 0.880 106 L CB -0.915 41.222 42.059 0.129 0.000 1.169 106 L HN -0.068 8.210 8.230 0.080 0.000 0.498 107 P HA 0.090 4.510 4.420 0.001 0.000 0.249 107 P C -0.005 177.287 177.300 -0.013 0.000 1.229 107 P CA 0.564 63.666 63.100 0.003 0.000 0.788 107 P CB 0.114 31.816 31.700 0.003 0.000 1.072 108 T N -3.454 111.089 114.554 -0.018 0.000 3.535 108 T HA -0.026 4.271 4.350 -0.088 0.000 0.238 108 T C 0.012 174.675 174.700 -0.062 0.000 0.909 108 T CA -1.162 60.897 62.100 -0.068 0.000 0.928 108 T CB -1.644 67.171 68.868 -0.087 0.000 1.134 108 T HN -0.163 7.987 8.240 0.009 0.096 0.627 109 K N 1.973 122.352 120.400 -0.034 0.000 2.362 109 K HA -0.213 4.100 4.320 -0.012 0.000 0.200 109 K C 0.647 177.232 176.600 -0.025 0.000 1.046 109 K CA 2.856 59.130 56.287 -0.022 0.000 0.952 109 K CB -0.096 32.395 32.500 -0.016 0.000 0.753 109 K HN -0.307 7.806 8.250 -0.027 0.120 0.466 110 I N -1.292 119.251 120.570 -0.045 0.000 2.585 110 I HA -0.186 3.982 4.170 -0.003 0.000 0.254 110 I C 0.947 177.023 176.117 -0.069 0.000 1.129 110 I CA 2.095 63.377 61.300 -0.031 0.000 1.455 110 I CB -0.184 37.804 38.000 -0.020 0.000 1.111 110 I HN 0.081 8.209 8.210 -0.057 0.048 0.433 111 S N 0.155 115.726 115.700 -0.215 0.000 2.362 111 S HA -0.195 3.968 4.470 -0.512 0.000 0.221 111 S C 1.303 175.629 174.600 -0.456 0.000 1.032 111 S CA 3.064 60.908 58.200 -0.593 0.000 0.973 111 S CB -0.179 62.431 63.200 -0.984 0.000 0.849 111 S HN -0.347 7.759 8.310 -0.194 0.088 0.465 112 R N 1.189 121.565 120.500 -0.207 0.000 2.275 112 R HA -0.047 4.359 4.340 0.110 0.000 0.199 112 R C 1.291 177.660 176.300 0.114 0.000 0.989 112 R CA 1.841 57.961 56.100 0.033 0.000 1.016 112 R CB 0.160 30.511 30.300 0.084 0.000 0.918 112 R HN 0.369 8.407 8.270 -0.191 0.117 0.473 113 C N -0.133 119.208 119.300 0.069 0.000 2.440 113 C HA -0.236 4.270 4.460 0.077 0.000 0.282 113 C C -0.590 174.491 174.990 0.153 0.000 1.223 113 C CA 6.016 65.096 59.018 0.104 0.000 1.744 113 C CB -2.215 25.593 27.740 0.114 0.000 2.061 113 C HN -0.337 7.867 8.230 0.020 0.038 0.456 114 P HA -0.146 4.388 4.420 0.189 0.000 0.220 114 P C 1.183 178.637 177.300 0.257 0.000 1.148 114 P CA 2.822 66.044 63.100 0.203 0.000 0.803 114 P CB -0.598 31.218 31.700 0.193 0.000 0.782 115 H N -0.481 118.681 119.070 0.153 0.000 2.270 115 H HA -0.240 4.415 4.556 0.165 0.000 0.299 115 H C 1.895 177.420 175.328 0.328 0.000 1.077 115 H CA 2.952 59.133 56.048 0.221 0.000 1.294 115 H CB -0.225 29.613 29.762 0.127 0.000 1.371 115 H HN -0.492 7.863 8.280 0.308 0.110 0.491 116 L N -1.390 119.983 121.223 0.250 0.000 1.990 116 L HA -0.454 3.896 4.340 0.015 0.000 0.213 116 L C 2.051 178.757 176.870 -0.274 0.000 1.072 116 L CA 3.449 58.210 54.840 -0.130 0.000 0.755 116 L CB -0.295 41.563 42.059 -0.335 0.000 0.889 116 L HN 0.226 8.520 8.230 0.280 0.104 0.432 117 L N -1.757 119.425 121.223 -0.068 0.000 2.013 117 L HA -0.530 3.814 4.340 0.007 0.000 0.212 117 L C 2.029 179.001 176.870 0.170 0.000 1.073 117 L CA 4.123 58.998 54.840 0.059 0.000 0.753 117 L CB -0.436 41.714 42.059 0.153 0.000 0.890 117 L HN -0.007 8.228 8.230 0.009 0.000 0.432 118 D N -4.097 116.401 120.400 0.164 0.000 2.378 118 D HA -0.121 4.632 4.640 0.188 0.000 0.227 118 D C 0.868 177.263 176.300 0.159 0.000 1.012 118 D CA 2.104 56.208 54.000 0.172 0.000 0.905 118 D CB -0.246 40.661 40.800 0.177 0.000 0.895 118 D HN 0.062 8.344 8.370 0.167 0.188 0.532 119 F N -0.450 119.456 119.950 -0.074 0.000 2.317 119 F HA -0.172 4.312 4.527 -0.071 0.000 0.293 119 F C -0.047 175.798 175.800 0.075 0.000 1.085 119 F CA 1.671 59.554 58.000 -0.195 0.000 1.390 119 F CB 1.279 39.815 39.000 -0.774 0.000 1.077 119 F HN -0.214 7.897 8.300 0.085 0.240 0.517 120 F N -2.300 117.733 119.950 0.138 0.000 2.298 120 F HA -0.016 4.540 4.527 0.048 0.000 0.282 120 F C 0.839 176.771 175.800 0.219 0.000 1.045 120 F CA 0.521 58.582 58.000 0.102 0.000 1.280 120 F CB 0.582 39.582 39.000 0.001 0.000 1.114 120 F HN -0.367 8.057 8.300 0.206 0.000 0.546 121 K N -0.760 119.951 120.400 0.517 0.000 2.442 121 K HA -0.285 4.251 4.320 0.360 0.000 0.198 121 K C 0.796 177.526 176.600 0.215 0.000 1.044 121 K CA 2.340 58.848 56.287 0.368 0.000 0.948 121 K CB 0.103 32.820 32.500 0.362 0.000 0.762 121 K HN 0.358 8.826 8.250 0.536 0.103 0.472 122 V N -1.788 118.253 119.914 0.211 0.000 2.581 122 V HA -0.073 4.117 4.120 0.116 0.000 0.240 122 V C -0.291 175.887 176.094 0.140 0.000 1.054 122 V CA 0.277 62.665 62.300 0.147 0.000 1.076 122 V CB 0.702 32.602 31.823 0.129 0.000 0.748 122 V HN -0.480 7.806 8.190 0.258 0.059 0.474 123 R N -1.811 118.794 120.500 0.175 0.000 2.122 123 R HA -0.223 4.213 4.340 0.161 0.000 0.223 123 R C -1.483 174.883 176.300 0.109 0.000 0.767 123 R CA 0.266 56.462 56.100 0.158 0.000 0.616 123 R CB -1.770 28.640 30.300 0.183 0.000 1.729 123 R HN -0.441 7.962 8.270 0.222 0.000 0.548 124 P HA 0.163 4.593 4.420 0.040 0.014 0.225 124 P C -1.832 175.480 177.300 0.020 0.000 1.768 124 P CA 0.116 63.242 63.100 0.043 0.000 0.943 124 P CB -1.456 30.265 31.700 0.035 0.000 1.936 125 D N -1.329 119.083 120.400 0.021 0.000 2.148 125 D HA -0.001 4.585 4.640 -0.090 0.000 0.577 125 D C -0.558 175.674 176.300 -0.114 0.000 0.879 125 D CA 1.860 55.832 54.000 -0.048 0.000 1.108 125 D CB 2.071 42.861 40.800 -0.017 0.000 1.442 125 D HN 0.196 8.490 8.370 0.054 0.108 0.437 126 D N -0.915 119.539 120.400 0.088 0.000 2.290 126 D HA 0.073 4.891 4.640 0.297 0.000 0.224 126 D C 0.749 177.093 176.300 0.073 0.000 0.967 126 D CA 2.327 56.457 54.000 0.217 0.000 0.893 126 D CB 1.781 42.757 40.800 0.294 0.000 1.037 126 D HN -0.317 8.009 8.370 0.112 0.111 0.477 127 L N -3.143 118.113 121.223 0.055 0.000 3.510 127 L HA 0.133 4.478 4.340 0.008 0.000 0.324 127 L C -0.724 176.157 176.870 0.018 0.000 1.307 127 L CA 0.202 55.059 54.840 0.029 0.000 1.011 127 L CB 2.220 44.303 42.059 0.040 0.000 1.422 127 L HN -0.749 7.524 8.230 0.072 0.000 0.617 128 K N -1.251 119.157 120.400 0.014 0.000 3.099 128 K HA 0.071 4.396 4.320 0.008 0.000 0.197 128 K C -1.253 175.348 176.600 0.002 0.000 1.114 128 K CA -0.227 56.069 56.287 0.014 0.000 1.024 128 K CB 0.891 33.409 32.500 0.031 0.000 0.711 128 K HN -0.512 7.745 8.250 0.011 0.000 0.432 129 L N -0.452 120.759 121.223 -0.020 0.000 2.453 129 L HA -0.147 4.318 4.340 -0.039 -0.148 0.274 129 L C -1.009 175.851 176.870 -0.015 0.000 1.270 129 L CA -0.112 54.706 54.840 -0.036 0.000 0.822 129 L CB -0.666 41.354 42.059 -0.066 0.000 1.091 129 L HN -0.294 7.920 8.230 -0.027 0.000 0.546 130 P HA 0.000 4.424 4.420 0.006 0.000 0.216 130 P CA 0.000 63.102 63.100 0.003 0.000 0.800 130 P CB 0.000 31.708 31.700 0.014 0.000 0.726