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 1h8m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIYYIGVFR SGGEKALELS EVKDLSQFGF FERSSVGQFM TFFAETVASR DATA SEQUENCE TGAGERQSIE EGNYIGHVYA RSEGICGVLI TDKQYPVRPA YTLLNKILDE DATA SEQUENCE YLVAHPKEEW ADVTETNDAL KMKQLDTYIS KYQDPSQADA 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 4.528 4.480 0.080 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 R N -3.570 116.841 120.500 -0.147 0.000 2.692 2 R HA 0.491 5.012 4.340 -0.021 -0.194 0.269 2 R C -1.016 174.911 176.300 -0.621 0.000 1.030 2 R CA -1.188 54.781 56.100 -0.218 0.000 0.882 2 R CB 4.143 34.358 30.300 -0.141 0.000 1.250 2 R HN -0.673 7.457 8.270 -0.234 0.000 0.465 3 I N 1.365 121.744 120.570 -0.318 0.000 2.618 3 I HA -0.354 3.473 4.170 -0.572 0.000 0.284 3 I C -1.377 174.493 176.117 -0.412 0.000 1.146 3 I CA 1.111 62.148 61.300 -0.438 0.000 1.425 3 I CB 0.628 38.455 38.000 -0.289 0.000 1.383 3 I HN 0.115 8.307 8.210 -0.030 0.000 0.562 4 Y N 4.717 124.981 120.300 -0.059 0.000 2.535 4 Y HA 0.112 4.841 4.550 0.116 -0.109 0.266 4 Y C -0.864 175.076 175.900 0.066 0.000 1.088 4 Y CA -0.420 57.693 58.100 0.023 0.000 1.285 4 Y CB 1.081 39.501 38.460 -0.066 0.000 1.166 4 Y HN -0.313 7.764 8.280 -0.338 0.000 0.525 5 Y N -1.997 118.287 120.300 -0.025 0.000 2.552 5 Y HA 0.423 5.095 4.550 0.036 -0.100 0.337 5 Y C -2.742 173.140 175.900 -0.029 0.000 1.094 5 Y CA -0.637 57.459 58.100 -0.008 0.000 1.028 5 Y CB 3.986 42.441 38.460 -0.009 0.000 1.321 5 Y HN 0.008 8.317 8.280 0.049 0.000 0.456 6 I N 0.854 121.085 120.570 -0.564 0.000 3.095 6 I HA 0.502 4.672 4.170 0.001 0.000 0.310 6 I C -2.109 173.712 176.117 -0.493 0.000 1.196 6 I CA -1.705 59.416 61.300 -0.297 0.000 0.985 6 I CB 5.073 42.958 38.000 -0.193 0.000 1.250 6 I HN 0.773 8.259 8.210 -1.206 0.000 0.446 7 G N 0.542 109.273 108.800 -0.115 0.000 2.344 7 G HA2 0.337 4.276 3.960 -0.161 0.000 0.282 7 G HA3 0.337 4.118 3.960 -0.298 0.000 0.282 7 G C -2.563 172.208 174.900 -0.215 0.000 1.281 7 G CA 0.837 45.817 45.100 -0.200 0.000 0.877 7 G HN 0.014 8.291 8.290 -0.022 0.000 0.494 8 V N -1.153 118.339 119.914 -0.704 0.000 2.969 8 V HA 0.337 4.446 4.120 -0.153 -0.081 0.304 8 V C -2.638 172.891 176.094 -0.942 0.000 1.192 8 V CA -1.128 60.840 62.300 -0.553 0.000 0.962 8 V CB 2.714 34.244 31.823 -0.489 0.000 1.045 8 V HN 0.373 7.809 8.190 -1.092 0.099 0.428 9 F N 0.849 120.696 119.950 -0.171 0.000 2.651 9 F HA 0.529 5.226 4.527 -0.138 -0.253 0.329 9 F C -1.289 174.419 175.800 -0.154 0.000 1.186 9 F CA -1.376 56.542 58.000 -0.136 0.000 1.046 9 F CB 3.636 42.592 39.000 -0.073 0.000 1.296 9 F HN 0.847 9.113 8.300 0.113 0.102 0.497 10 R N 3.128 123.632 120.500 0.007 0.000 2.389 10 R HA 0.091 4.486 4.340 -0.051 -0.086 0.295 10 R C -0.763 175.550 176.300 0.021 0.000 1.075 10 R CA -0.778 55.310 56.100 -0.019 0.000 1.005 10 R CB 1.406 31.691 30.300 -0.024 0.000 0.987 10 R HN 0.473 8.734 8.270 -0.016 0.000 0.452 11 S N 6.743 122.447 115.700 0.006 0.000 2.465 11 S HA -0.095 4.368 4.470 -0.011 0.000 0.307 11 S C -0.303 174.300 174.600 0.006 0.000 1.187 11 S CA 1.402 59.601 58.200 -0.003 0.000 1.141 11 S CB -0.543 62.650 63.200 -0.012 0.000 1.108 11 S HN -0.005 8.303 8.310 -0.003 0.000 0.525 12 G N 4.654 113.457 108.800 0.006 0.000 3.142 12 G HA2 0.134 4.103 3.960 0.015 0.000 0.178 12 G HA3 0.134 4.106 3.960 0.019 0.000 0.178 12 G C -1.387 173.514 174.900 0.002 0.000 1.941 12 G CA 0.017 45.123 45.100 0.011 0.000 0.902 12 G HN -0.435 7.856 8.290 0.002 0.000 0.517 13 G N -1.005 107.794 108.800 -0.001 0.000 2.583 13 G HA2 0.161 4.120 3.960 -0.001 0.000 0.214 13 G HA3 0.161 4.118 3.960 -0.005 0.000 0.214 13 G C 0.625 175.515 174.900 -0.017 0.000 2.072 13 G CA 0.259 45.355 45.100 -0.006 0.000 0.745 13 G HN -0.175 8.115 8.290 0.001 0.000 0.762 14 E N 0.272 120.462 120.200 -0.017 0.000 2.150 14 E HA -0.078 4.256 4.350 -0.027 0.000 0.193 14 E C 0.685 177.252 176.600 -0.055 0.000 0.985 14 E CA 1.468 57.852 56.400 -0.028 0.000 0.814 14 E CB 0.191 29.882 29.700 -0.016 0.000 0.752 14 E HN 0.135 8.490 8.360 -0.009 0.000 0.466 15 K N -5.176 115.190 120.400 -0.057 0.000 2.263 15 K HA 0.366 4.605 4.320 -0.136 0.000 0.249 15 K C -1.884 174.676 176.600 -0.067 0.000 1.076 15 K CA -1.848 54.380 56.287 -0.098 0.000 0.884 15 K CB 2.166 34.596 32.500 -0.117 0.000 1.394 15 K HN -0.645 7.567 8.250 -0.034 0.018 0.476 16 A N -1.453 121.315 122.820 -0.086 0.000 2.274 16 A HA 0.259 4.666 4.320 -0.008 -0.092 0.309 16 A C -0.813 176.817 177.584 0.078 0.000 1.226 16 A CA -1.245 50.781 52.037 -0.018 0.000 0.853 16 A CB 1.097 20.056 19.000 -0.068 0.000 1.146 16 A HN 0.029 8.088 8.150 -0.151 0.000 0.518 17 L N 4.189 125.461 121.223 0.083 0.000 2.678 17 L HA -0.088 4.303 4.340 0.085 0.000 0.276 17 L C -0.753 176.199 176.870 0.136 0.000 1.142 17 L CA 0.117 55.012 54.840 0.091 0.000 0.961 17 L CB 0.924 43.018 42.059 0.058 0.000 1.291 17 L HN 0.822 9.008 8.230 0.056 0.077 0.476 18 E N 5.777 126.090 120.200 0.188 0.000 2.734 18 E HA -0.320 4.241 4.350 0.353 0.000 0.235 18 E C -0.039 176.518 176.600 -0.072 0.000 1.107 18 E CA 1.458 57.953 56.400 0.159 0.000 0.951 18 E CB -0.384 29.426 29.700 0.184 0.000 0.955 18 E HN 0.278 8.741 8.360 0.172 0.000 0.515 19 L N 6.729 127.783 121.223 -0.282 0.000 2.049 19 L HA -0.176 4.091 4.340 -0.121 0.000 0.203 19 L C -0.787 175.941 176.870 -0.236 0.000 1.074 19 L CA 1.951 56.628 54.840 -0.272 0.000 0.749 19 L CB 1.399 43.160 42.059 -0.497 0.000 0.907 19 L HN 0.484 8.355 8.230 -0.446 0.092 0.439 20 S N -7.014 108.429 115.700 -0.428 0.000 2.537 20 S HA 0.146 4.501 4.470 -0.170 0.013 0.271 20 S C -2.072 172.308 174.600 -0.367 0.000 1.148 20 S CA -0.740 57.287 58.200 -0.289 0.000 0.868 20 S CB 1.547 64.630 63.200 -0.194 0.000 1.115 20 S HN -0.058 7.702 8.310 -0.748 0.100 0.461 21 E N 3.198 123.295 120.200 -0.172 0.000 2.255 21 E HA 0.464 4.756 4.350 -0.096 0.000 0.256 21 E C -1.912 174.590 176.600 -0.164 0.000 0.887 21 E CA -0.425 55.933 56.400 -0.071 0.000 0.782 21 E CB 2.498 32.310 29.700 0.187 0.000 1.214 21 E HN 0.003 8.470 8.360 -0.116 -0.176 0.417 22 V N 4.594 124.247 119.914 -0.435 0.000 2.604 22 V HA 0.363 4.377 4.120 -0.175 0.000 0.305 22 V C -2.147 173.646 176.094 -0.501 0.000 1.043 22 V CA -2.306 59.787 62.300 -0.345 0.000 0.888 22 V CB 3.637 35.307 31.823 -0.255 0.000 0.995 22 V HN 0.733 8.498 8.190 -0.709 0.000 0.429 23 K N 6.592 126.895 120.400 -0.161 0.000 2.395 23 K HA 0.379 4.668 4.320 -0.052 0.000 0.247 23 K C -1.723 174.919 176.600 0.070 0.000 0.973 23 K CA -1.478 54.810 56.287 0.001 0.000 0.828 23 K CB 3.253 35.855 32.500 0.170 0.000 1.272 23 K HN 0.203 8.408 8.250 -0.075 0.000 0.439 24 D N 1.750 122.250 120.400 0.167 0.000 2.469 24 D HA 0.293 5.014 4.640 0.135 0.000 0.251 24 D C -1.749 174.760 176.300 0.349 0.000 1.173 24 D CA -0.488 53.628 54.000 0.193 0.000 0.882 24 D CB 1.932 42.820 40.800 0.147 0.000 1.129 24 D HN 0.602 9.032 8.370 0.230 0.078 0.549 25 L N 3.863 125.255 121.223 0.281 0.000 2.603 25 L HA 0.288 5.085 4.340 0.761 0.000 0.242 25 L C -0.534 176.380 176.870 0.072 0.000 1.169 25 L CA -0.807 54.263 54.840 0.384 0.000 1.029 25 L CB -0.931 41.350 42.059 0.370 0.000 1.361 25 L HN 0.291 8.635 8.230 0.191 0.000 0.439 26 S N 1.585 117.213 115.700 -0.121 0.000 2.398 26 S HA -0.084 4.351 4.470 -0.058 0.000 0.220 26 S C 1.015 175.450 174.600 -0.276 0.000 1.046 26 S CA 1.631 59.745 58.200 -0.143 0.000 0.953 26 S CB 0.858 64.007 63.200 -0.084 0.000 0.856 26 S HN -0.099 8.127 8.310 -0.141 0.000 0.506 27 Q N -0.610 118.836 119.800 -0.589 0.000 2.389 27 Q HA -0.017 4.157 4.340 -0.276 0.000 0.204 27 Q C -0.334 175.365 176.000 -0.501 0.000 0.944 27 Q CA 0.602 56.089 55.803 -0.527 0.000 0.908 27 Q CB 0.759 29.188 28.738 -0.516 0.000 1.002 27 Q HN 0.333 8.118 8.270 -0.808 0.000 0.493 28 F N -1.170 118.730 119.950 -0.083 0.000 2.420 28 F HA 0.116 4.700 4.527 -0.217 -0.188 0.352 28 F C 1.060 176.733 175.800 -0.211 0.000 1.108 28 F CA -1.622 56.273 58.000 -0.174 0.000 1.162 28 F CB 0.073 38.979 39.000 -0.157 0.000 1.118 28 F HN -0.653 6.856 8.300 -1.257 0.036 0.510 29 G N 1.340 109.990 108.800 -0.250 0.000 2.647 29 G HA2 -0.111 3.502 3.960 -0.579 0.000 0.271 29 G HA3 -0.111 3.788 3.960 -0.103 0.000 0.271 29 G C 0.728 175.456 174.900 -0.288 0.000 1.300 29 G CA -0.826 44.077 45.100 -0.328 0.000 0.997 29 G HN 0.007 8.090 8.290 -0.345 0.000 0.533 30 F N -1.455 118.468 119.950 -0.044 0.000 2.161 30 F HA -0.309 4.245 4.527 0.045 0.000 0.300 30 F C 0.420 176.268 175.800 0.080 0.000 1.089 30 F CA 2.050 60.082 58.000 0.055 0.000 1.282 30 F CB -0.600 38.474 39.000 0.124 0.000 1.010 30 F HN 0.171 8.528 8.300 0.094 0.000 0.485 31 F N -3.320 116.257 119.950 -0.621 0.000 2.374 31 F HA 0.180 4.680 4.527 -0.044 0.000 0.291 31 F C 1.435 177.136 175.800 -0.165 0.000 1.084 31 F CA 0.867 58.682 58.000 -0.309 0.000 1.413 31 F CB -0.874 37.852 39.000 -0.458 0.000 1.099 31 F HN -0.588 6.812 8.300 -1.475 0.015 0.534 32 E N 2.277 121.828 120.200 -1.082 0.000 2.047 32 E HA -0.385 3.753 4.350 -0.354 0.000 0.191 32 E C 2.077 178.540 176.600 -0.228 0.000 0.987 32 E CA 3.315 59.362 56.400 -0.588 0.000 0.799 32 E CB -0.157 29.149 29.700 -0.656 0.000 0.752 32 E HN 0.071 7.271 8.360 -1.934 0.000 0.449 33 R N -3.034 117.392 120.500 -0.123 0.000 2.133 33 R HA -0.410 3.962 4.340 0.053 0.000 0.247 33 R C 2.100 178.383 176.300 -0.028 0.000 1.151 33 R CA 3.807 59.920 56.100 0.022 0.000 0.971 33 R CB -0.626 29.747 30.300 0.121 0.000 0.866 33 R HN 0.577 8.602 8.270 -0.207 0.121 0.447 34 S N -0.860 114.833 115.700 -0.012 0.000 2.348 34 S HA -0.248 4.246 4.470 0.039 0.000 0.221 34 S C 1.803 176.394 174.600 -0.015 0.000 1.033 34 S CA 3.636 61.847 58.200 0.018 0.000 1.010 34 S CB -0.775 62.458 63.200 0.056 0.000 0.891 34 S HN -0.270 8.005 8.310 -0.024 0.020 0.442 35 S N 2.083 117.761 115.700 -0.037 0.000 2.356 35 S HA -0.257 4.184 4.470 -0.049 0.000 0.223 35 S C 2.036 176.598 174.600 -0.063 0.000 1.032 35 S CA 3.837 62.006 58.200 -0.051 0.000 1.005 35 S CB -0.303 62.874 63.200 -0.038 0.000 0.867 35 S HN -0.665 7.624 8.310 -0.036 0.000 0.449 36 V N 1.272 121.092 119.914 -0.157 0.000 2.427 36 V HA -0.375 3.717 4.120 -0.046 0.000 0.248 36 V C 2.064 178.058 176.094 -0.166 0.000 1.051 36 V CA 2.863 64.996 62.300 -0.278 0.000 1.048 36 V CB -1.457 29.759 31.823 -1.012 0.000 0.666 36 V HN 0.389 8.463 8.190 -0.194 0.000 0.456 37 G N -0.464 108.272 108.800 -0.106 0.000 2.446 37 G HA2 -0.423 3.601 3.960 0.057 0.000 0.217 37 G HA3 -0.423 3.570 3.960 0.056 0.000 0.217 37 G C 0.839 175.783 174.900 0.073 0.000 1.168 37 G CA 2.380 47.496 45.100 0.027 0.000 0.771 37 G HN 0.400 8.431 8.290 -0.119 0.188 0.551 38 Q N 2.668 122.496 119.800 0.047 0.000 2.124 38 Q HA -0.273 4.112 4.340 0.076 0.000 0.202 38 Q C 1.911 177.974 176.000 0.105 0.000 0.977 38 Q CA 2.438 58.269 55.803 0.047 0.000 0.850 38 Q CB -0.583 28.134 28.738 -0.036 0.000 0.901 38 Q HN -0.427 7.852 8.270 0.014 0.000 0.429 39 F N 0.813 120.724 119.950 -0.066 0.000 2.095 39 F HA -0.345 4.165 4.527 -0.030 0.000 0.298 39 F C 2.013 177.835 175.800 0.036 0.000 1.104 39 F CA 2.106 60.091 58.000 -0.025 0.000 1.232 39 F CB -0.276 38.698 39.000 -0.043 0.000 0.987 39 F HN -0.534 7.757 8.300 0.147 0.097 0.475 40 M N -1.085 118.601 119.600 0.143 0.000 2.059 40 M HA -0.570 3.846 4.480 -0.106 0.000 0.259 40 M C 2.237 178.239 176.300 -0.496 0.000 1.072 40 M CA 4.721 59.926 55.300 -0.159 0.000 1.117 40 M CB -0.189 32.362 32.600 -0.083 0.000 1.320 40 M HN 0.410 8.687 8.290 0.111 0.079 0.408 41 T N 1.630 115.946 114.554 -0.396 0.000 2.622 41 T HA -0.391 3.561 4.350 -0.663 0.000 0.266 41 T C 1.780 176.421 174.700 -0.099 0.000 1.047 41 T CA 4.310 66.241 62.100 -0.281 0.000 1.159 41 T CB -0.569 68.369 68.868 0.116 0.000 0.863 41 T HN -0.100 8.061 8.240 -0.130 0.000 0.422 42 F N 2.844 122.748 119.950 -0.076 0.000 2.154 42 F HA -0.439 4.264 4.527 -0.062 -0.212 0.301 42 F C 1.231 177.023 175.800 -0.014 0.000 1.087 42 F CA 3.868 61.837 58.000 -0.051 0.000 1.274 42 F CB -0.092 38.876 39.000 -0.054 0.000 1.009 42 F HN -0.138 8.306 8.300 0.240 0.000 0.485 43 F N -0.661 119.269 119.950 -0.033 0.000 2.206 43 F HA -0.298 4.180 4.527 -0.083 0.000 0.298 43 F C 1.551 177.155 175.800 -0.327 0.000 1.090 43 F CA 0.889 58.827 58.000 -0.104 0.000 1.323 43 F CB -0.504 38.523 39.000 0.045 0.000 1.028 43 F HN -0.444 7.939 8.300 0.305 0.100 0.492 44 A N -0.405 122.214 122.820 -0.334 0.000 1.930 44 A HA -0.365 3.673 4.320 -0.470 0.000 0.217 44 A C 1.548 178.368 177.584 -1.274 0.000 1.175 44 A CA 3.284 54.916 52.037 -0.675 0.000 0.627 44 A CB -0.532 18.137 19.000 -0.552 0.000 0.815 44 A HN 0.574 8.325 8.150 -0.330 0.201 0.443 45 E N -3.524 116.045 120.200 -1.051 0.000 2.152 45 E HA -0.339 3.229 4.350 -1.303 0.000 0.192 45 E C 2.134 178.412 176.600 -0.536 0.000 0.983 45 E CA 2.602 58.479 56.400 -0.871 0.000 0.818 45 E CB -0.582 28.876 29.700 -0.404 0.000 0.758 45 E HN 0.595 8.448 8.360 -0.669 0.105 0.467 46 T N 2.771 117.060 114.554 -0.441 0.000 2.737 46 T HA -0.273 3.891 4.350 -0.310 0.000 0.265 46 T C 1.649 176.223 174.700 -0.209 0.000 1.038 46 T CA 5.292 67.219 62.100 -0.288 0.000 1.144 46 T CB -0.190 68.580 68.868 -0.163 0.000 0.866 46 T HN -0.524 7.351 8.240 -0.435 0.105 0.434 47 V N 0.827 120.606 119.914 -0.224 0.000 2.233 47 V HA -0.531 3.502 4.120 -0.144 0.000 0.247 47 V C 1.505 177.485 176.094 -0.190 0.000 1.050 47 V CA 3.958 66.136 62.300 -0.203 0.000 1.010 47 V CB -1.645 30.030 31.823 -0.247 0.000 0.637 47 V HN -0.106 7.936 8.190 -0.247 0.000 0.444 48 A N -2.420 120.250 122.820 -0.251 0.000 2.024 48 A HA -0.306 3.961 4.320 -0.087 0.000 0.220 48 A C 1.851 179.368 177.584 -0.110 0.000 1.164 48 A CA 2.687 54.641 52.037 -0.139 0.000 0.643 48 A CB -0.893 18.065 19.000 -0.070 0.000 0.806 48 A HN -0.383 7.523 8.150 -0.406 0.000 0.451 49 S N -2.223 113.387 115.700 -0.150 0.000 2.357 49 S HA -0.243 4.179 4.470 -0.081 0.000 0.221 49 S C 1.629 176.178 174.600 -0.085 0.000 1.031 49 S CA 2.504 60.638 58.200 -0.111 0.000 0.982 49 S CB 0.087 63.202 63.200 -0.141 0.000 0.853 49 S HN -0.449 7.594 8.310 -0.216 0.137 0.458 50 R N -2.463 117.981 120.500 -0.092 0.000 2.235 50 R HA -0.058 4.248 4.340 -0.056 0.000 0.213 50 R C 1.187 177.448 176.300 -0.064 0.000 1.059 50 R CA 1.302 57.361 56.100 -0.068 0.000 0.997 50 R CB 0.186 30.451 30.300 -0.059 0.000 0.884 50 R HN 0.062 8.068 8.270 -0.116 0.195 0.462 51 T N 2.716 117.225 114.554 -0.075 0.000 2.739 51 T HA 0.067 4.725 4.350 -0.066 -0.348 0.298 51 T C 0.754 175.426 174.700 -0.047 0.000 0.929 51 T CA 0.436 62.495 62.100 -0.067 0.000 1.014 51 T CB -0.329 68.490 68.868 -0.081 0.000 0.914 51 T HN 0.039 7.984 8.240 -0.088 0.242 0.509 52 G N 6.274 115.053 108.800 -0.036 0.000 3.414 52 G HA2 -0.092 3.857 3.960 -0.018 0.000 0.258 52 G HA3 -0.092 3.856 3.960 -0.020 0.000 0.258 52 G C -1.558 173.335 174.900 -0.012 0.000 1.348 52 G CA -0.807 44.280 45.100 -0.022 0.000 1.319 52 G HN -0.128 8.373 8.290 -0.038 -0.234 0.555 53 A N -1.145 121.666 122.820 -0.015 0.000 2.435 53 A HA -0.329 3.986 4.320 -0.008 0.000 0.686 53 A C 0.704 178.289 177.584 0.002 0.000 0.139 53 A CA 0.638 52.673 52.037 -0.003 0.000 0.032 53 A CB -0.414 18.594 19.000 0.013 0.000 3.974 53 A HN -0.727 7.297 8.150 -0.026 0.110 0.548 54 G N 1.299 110.104 108.800 0.008 0.000 2.184 54 G HA2 -0.439 3.532 3.960 0.019 0.000 0.264 54 G HA3 -0.439 3.537 3.960 0.027 0.000 0.264 54 G C -1.363 173.539 174.900 0.002 0.000 0.975 54 G CA 0.517 45.627 45.100 0.016 0.000 0.642 54 G HN 0.486 8.782 8.290 0.009 0.000 0.536 55 E N -2.248 117.939 120.200 -0.022 0.000 2.410 55 E HA 0.158 4.489 4.350 -0.033 0.000 0.269 55 E C -2.269 174.269 176.600 -0.103 0.000 0.937 55 E CA -1.687 54.685 56.400 -0.046 0.000 0.793 55 E CB 2.184 31.859 29.700 -0.042 0.000 1.314 55 E HN -0.259 8.013 8.360 -0.025 0.073 0.447 56 R N -1.128 119.278 120.500 -0.157 0.000 2.732 56 R HA 0.182 4.410 4.340 -0.343 -0.094 0.278 56 R C -0.691 175.469 176.300 -0.234 0.000 0.976 56 R CA -1.135 54.779 56.100 -0.310 0.000 0.963 56 R CB 2.214 32.208 30.300 -0.510 0.000 1.150 56 R HN 0.243 8.443 8.270 -0.117 0.000 0.478 57 Q N 1.726 121.372 119.800 -0.257 0.000 2.274 57 Q HA 0.213 4.474 4.340 -0.132 0.000 0.268 57 Q C -1.791 174.117 176.000 -0.153 0.000 1.015 57 Q CA -0.745 54.958 55.803 -0.168 0.000 0.775 57 Q CB 4.105 32.758 28.738 -0.141 0.000 1.256 57 Q HN -0.009 7.930 8.270 -0.340 0.127 0.442 58 S N 4.431 120.073 115.700 -0.096 0.000 2.601 58 S HA 0.219 4.716 4.470 -0.098 -0.086 0.312 58 S C -0.663 173.867 174.600 -0.117 0.000 1.107 58 S CA -0.622 57.538 58.200 -0.065 0.000 1.129 58 S CB 0.438 63.689 63.200 0.085 0.000 0.982 58 S HN 0.296 8.556 8.310 -0.083 0.000 0.469 59 I N 3.642 124.086 120.570 -0.210 0.000 2.308 59 I HA 0.066 4.179 4.170 -0.095 0.000 0.293 59 I C -0.758 175.263 176.117 -0.161 0.000 1.078 59 I CA -0.426 60.756 61.300 -0.196 0.000 1.292 59 I CB -0.376 37.399 38.000 -0.375 0.000 1.423 59 I HN 0.142 8.064 8.210 -0.278 0.121 0.493 60 E N 8.575 128.739 120.200 -0.060 0.000 2.070 60 E HA -0.019 4.294 4.350 -0.062 0.000 0.282 60 E C -0.977 175.622 176.600 -0.002 0.000 1.104 60 E CA 0.118 56.497 56.400 -0.036 0.000 0.876 60 E CB 0.162 29.854 29.700 -0.013 0.000 1.055 60 E HN 0.394 8.733 8.360 -0.035 0.000 0.401 61 E N 4.869 125.046 120.200 -0.038 0.000 2.232 61 E HA 0.225 4.583 4.350 0.012 0.000 0.264 61 E C 0.774 177.292 176.600 -0.138 0.000 0.973 61 E CA -1.544 54.817 56.400 -0.064 0.000 0.849 61 E CB 2.412 32.044 29.700 -0.114 0.000 1.198 61 E HN 0.341 8.656 8.360 -0.075 0.000 0.407 62 G N 2.764 111.483 108.800 -0.134 0.000 3.353 62 G HA2 -0.105 3.812 3.960 -0.072 0.000 0.247 62 G HA3 -0.105 3.815 3.960 -0.066 0.000 0.247 62 G C -1.137 173.671 174.900 -0.154 0.000 1.025 62 G CA 0.624 45.661 45.100 -0.104 0.000 1.863 62 G HN 0.416 8.639 8.290 -0.113 0.000 0.635 63 N N -1.625 116.947 118.700 -0.212 0.000 2.454 63 N HA -0.019 4.696 4.740 -0.041 0.000 0.321 63 N C -2.687 172.823 175.510 -0.000 0.000 0.690 63 N CA 0.682 53.628 53.050 -0.173 0.000 0.556 63 N CB 0.723 39.002 38.487 -0.348 0.000 2.430 63 N HN 0.178 8.341 8.380 -0.204 0.095 1.189 64 Y N -7.446 112.888 120.300 0.056 0.000 2.764 64 Y HA 0.318 4.938 4.550 0.117 0.000 0.331 64 Y C -2.762 173.119 175.900 -0.030 0.000 1.280 64 Y CA -1.924 56.232 58.100 0.093 0.000 1.065 64 Y CB 0.585 39.207 38.460 0.269 0.000 1.319 64 Y HN -0.840 7.059 8.280 -0.636 0.000 0.453 65 I N -1.353 119.321 120.570 0.173 0.000 2.822 65 I HA 0.658 4.947 4.170 -0.118 -0.190 0.312 65 I C -0.211 175.769 176.117 -0.228 0.000 1.011 65 I CA -2.451 58.779 61.300 -0.116 0.000 1.105 65 I CB 4.227 42.043 38.000 -0.307 0.000 1.291 65 I HN 0.587 8.810 8.210 0.204 0.109 0.474 66 G N 2.087 110.645 108.800 -0.403 0.000 4.138 66 G HA2 0.317 3.923 3.960 -0.590 0.000 0.335 66 G HA3 0.317 4.067 3.960 -0.350 0.000 0.335 66 G C -0.640 174.061 174.900 -0.331 0.000 1.517 66 G CA -0.611 44.230 45.100 -0.431 0.000 0.960 66 G HN 0.040 8.070 8.290 -0.387 0.027 0.493 67 H N 4.715 123.704 119.070 -0.135 0.000 2.871 67 H HA -0.059 4.490 4.556 -0.157 -0.088 0.355 67 H C -1.343 173.900 175.328 -0.142 0.000 1.092 67 H CA -0.358 55.620 56.048 -0.118 0.000 1.420 67 H CB 1.029 30.799 29.762 0.013 0.000 1.400 67 H HN -0.068 7.938 8.280 -0.457 0.000 0.604 68 V N -0.166 119.660 119.914 -0.147 0.000 2.932 68 V HA 0.193 4.300 4.120 -0.022 0.000 0.307 68 V C -1.256 174.559 176.094 -0.464 0.000 1.147 68 V CA -0.578 61.615 62.300 -0.179 0.000 0.951 68 V CB 4.005 35.727 31.823 -0.169 0.000 1.031 68 V HN 0.496 8.519 8.190 -0.277 0.000 0.426 69 Y N 4.762 125.000 120.300 -0.104 0.000 2.315 69 Y HA 0.124 4.568 4.550 -0.176 0.000 0.324 69 Y C -2.137 173.688 175.900 -0.124 0.000 1.062 69 Y CA -0.962 57.038 58.100 -0.165 0.000 1.159 69 Y CB 2.963 41.266 38.460 -0.263 0.000 1.145 69 Y HN 0.397 8.716 8.280 0.065 0.000 0.442 70 A N 2.984 125.803 122.820 -0.001 0.000 2.282 70 A HA 0.381 4.690 4.320 -0.020 0.000 0.319 70 A C -1.259 176.330 177.584 0.009 0.000 1.121 70 A CA -1.418 50.613 52.037 -0.010 0.000 0.836 70 A CB 2.016 21.001 19.000 -0.025 0.000 1.146 70 A HN 0.144 8.267 8.150 -0.044 0.000 0.494 71 R N -0.542 119.962 120.500 0.006 0.000 2.606 71 R HA 0.081 4.449 4.340 0.047 0.000 0.249 71 R C 0.068 176.405 176.300 0.062 0.000 1.127 71 R CA -1.150 54.975 56.100 0.041 0.000 1.133 71 R CB 1.758 32.087 30.300 0.049 0.000 1.243 71 R HN 0.188 8.448 8.270 -0.016 0.000 0.558 72 S N -0.791 114.962 115.700 0.088 0.000 2.582 72 S HA 0.068 4.575 4.470 0.063 0.000 0.249 72 S C -0.574 174.088 174.600 0.103 0.000 1.072 72 S CA 0.764 59.012 58.200 0.080 0.000 1.115 72 S CB -0.548 62.693 63.200 0.070 0.000 0.790 72 S HN 0.211 8.581 8.310 0.101 0.000 0.459 73 E N -0.405 119.883 120.200 0.147 0.000 2.406 73 E HA 0.140 4.569 4.350 0.131 0.000 0.204 73 E C 0.076 176.778 176.600 0.169 0.000 0.820 73 E CA 0.439 56.956 56.400 0.195 0.000 1.136 73 E CB 1.449 31.400 29.700 0.419 0.000 1.129 73 E HN -0.039 8.310 8.360 0.139 0.095 0.530 74 G N -1.352 107.535 108.800 0.145 0.000 3.033 74 G HA2 -0.177 4.196 3.960 0.112 0.000 0.208 74 G HA3 -0.177 3.822 3.960 0.065 0.000 0.208 74 G C -2.381 172.556 174.900 0.062 0.000 1.006 74 G CA -0.069 45.090 45.100 0.098 0.000 0.808 74 G HN -0.264 8.106 8.290 0.133 0.000 0.499 75 I N 1.043 121.642 120.570 0.047 0.000 2.330 75 I HA 0.385 4.511 4.170 -0.073 0.000 0.289 75 I C -2.098 173.910 176.117 -0.183 0.000 1.001 75 I CA -1.171 60.065 61.300 -0.108 0.000 1.193 75 I CB 0.519 38.370 38.000 -0.249 0.000 1.345 75 I HN -0.393 7.894 8.210 0.129 0.000 0.461 76 C N 6.208 125.429 119.300 -0.131 0.000 2.407 76 C HA 0.389 4.781 4.460 -0.113 0.000 0.366 76 C C -1.394 173.536 174.990 -0.099 0.000 1.213 76 C CA -3.112 55.846 59.018 -0.099 0.000 2.011 76 C CB 3.500 31.218 27.740 -0.038 0.000 2.306 76 C HN -0.072 8.105 8.230 -0.088 0.000 0.527 77 G N -1.369 107.400 108.800 -0.052 0.000 2.448 77 G HA2 0.474 4.394 3.960 -0.066 0.000 0.324 77 G HA3 0.474 4.426 3.960 -0.013 0.000 0.324 77 G C -3.106 171.867 174.900 0.122 0.000 1.203 77 G CA -1.189 43.908 45.100 -0.004 0.000 0.954 77 G HN 0.101 8.370 8.290 -0.036 0.000 0.480 78 V N 1.337 121.410 119.914 0.265 0.000 2.628 78 V HA 0.178 4.375 4.120 0.129 0.000 0.306 78 V C -2.337 173.889 176.094 0.221 0.000 1.045 78 V CA -0.957 61.490 62.300 0.246 0.000 0.905 78 V CB 4.098 36.065 31.823 0.241 0.000 0.997 78 V HN -0.177 8.097 8.190 0.325 0.111 0.436 79 L N 5.446 126.753 121.223 0.140 0.000 2.442 79 L HA 0.402 4.793 4.340 0.084 0.000 0.261 79 L C -2.227 174.651 176.870 0.014 0.000 1.000 79 L CA -0.763 54.131 54.840 0.090 0.000 0.882 79 L CB 2.524 44.646 42.059 0.105 0.000 1.207 79 L HN 0.740 8.934 8.230 0.102 0.098 0.443 80 I N 1.962 122.537 120.570 0.009 0.000 2.304 80 I HA 0.342 4.462 4.170 -0.210 -0.076 0.291 80 I C -1.622 174.371 176.117 -0.205 0.000 1.018 80 I CA -1.183 60.042 61.300 -0.125 0.000 1.260 80 I CB 0.290 38.216 38.000 -0.123 0.000 1.390 80 I HN 0.366 8.666 8.210 0.149 0.000 0.475 81 T N 5.675 120.048 114.554 -0.301 0.000 2.841 81 T HA 0.355 4.543 4.350 -0.408 -0.083 0.296 81 T C -1.660 172.934 174.700 -0.178 0.000 1.166 81 T CA -2.661 59.211 62.100 -0.381 0.000 1.007 81 T CB 2.793 71.201 68.868 -0.767 0.000 1.253 81 T HN -0.040 8.002 8.240 -0.330 0.000 0.511 82 D N 1.778 122.071 120.400 -0.179 0.000 2.362 82 D HA -0.086 4.734 4.640 0.300 0.000 0.238 82 D C 0.902 177.270 176.300 0.112 0.000 1.212 82 D CA 0.864 54.912 54.000 0.080 0.000 0.902 82 D CB 1.188 42.006 40.800 0.029 0.000 1.180 82 D HN -0.169 7.952 8.370 -0.414 0.000 0.445 83 K N 0.698 121.179 120.400 0.135 0.000 2.280 83 K HA -0.298 4.084 4.320 0.104 0.000 0.202 83 K C 0.528 177.216 176.600 0.147 0.000 1.047 83 K CA 2.226 58.584 56.287 0.119 0.000 0.942 83 K CB -0.019 32.537 32.500 0.093 0.000 0.739 83 K HN 0.511 8.861 8.250 0.167 0.000 0.457 84 Q N -4.173 115.713 119.800 0.142 0.000 2.239 84 Q HA -0.053 4.352 4.340 0.108 0.000 0.219 84 Q C -0.789 175.315 176.000 0.174 0.000 0.901 84 Q CA -0.644 55.235 55.803 0.126 0.000 0.949 84 Q CB -0.107 28.685 28.738 0.090 0.000 1.038 84 Q HN -0.734 7.820 8.270 0.135 -0.202 0.458 85 Y N 1.639 121.989 120.300 0.084 0.000 2.535 85 Y HA 0.689 5.470 4.550 0.086 -0.180 0.341 85 Y C -3.180 172.843 175.900 0.205 0.000 1.041 85 Y CA -3.366 54.803 58.100 0.115 0.000 1.307 85 Y CB 1.232 39.746 38.460 0.091 0.000 1.095 85 Y HN -0.623 7.716 8.280 0.306 0.124 0.534 86 P HA 0.015 4.567 4.420 0.220 0.000 0.270 86 P C -0.670 176.738 177.300 0.179 0.000 1.216 86 P CA 0.267 63.483 63.100 0.194 0.000 0.788 86 P CB 1.111 32.843 31.700 0.052 0.000 0.883 87 V N -1.610 118.297 119.914 -0.012 0.000 2.719 87 V HA -0.228 3.320 4.120 -0.954 0.000 0.252 87 V C 1.757 177.875 176.094 0.040 0.000 1.065 87 V CA 1.639 63.763 62.300 -0.294 0.000 1.086 87 V CB -0.375 31.347 31.823 -0.168 0.000 0.700 87 V HN 0.251 8.480 8.190 0.066 0.000 0.467 88 R N -0.773 119.770 120.500 0.072 0.000 2.082 88 R HA -0.225 4.186 4.340 0.118 0.000 0.234 88 R C -0.243 176.109 176.300 0.086 0.000 1.136 88 R CA 4.687 60.834 56.100 0.078 0.000 0.935 88 R CB -2.929 27.380 30.300 0.016 0.000 0.842 88 R HN 0.209 8.481 8.270 0.049 0.027 0.430 89 P HA 0.006 4.515 4.420 0.148 0.000 0.221 89 P C 0.623 178.031 177.300 0.181 0.000 1.150 89 P CA 2.324 65.500 63.100 0.126 0.000 0.800 89 P CB -0.662 31.030 31.700 -0.014 0.000 0.787 90 A N -1.541 121.442 122.820 0.271 0.000 2.015 90 A HA -0.214 4.233 4.320 0.211 0.000 0.219 90 A C 1.723 179.255 177.584 -0.087 0.000 1.163 90 A CA 2.514 54.682 52.037 0.219 0.000 0.646 90 A CB -0.923 18.208 19.000 0.219 0.000 0.806 90 A HN -0.558 7.629 8.150 0.248 0.111 0.448 91 Y N -0.071 120.055 120.300 -0.290 0.000 2.163 91 Y HA -0.363 3.014 4.550 -1.955 0.000 0.288 91 Y C 1.889 177.516 175.900 -0.456 0.000 1.136 91 Y CA 3.145 60.793 58.100 -0.753 0.000 1.147 91 Y CB -0.036 38.233 38.460 -0.319 0.000 0.987 91 Y HN 0.273 8.395 8.280 0.125 0.233 0.509 92 T N 1.781 116.374 114.554 0.065 0.000 2.746 92 T HA -0.480 3.929 4.350 0.099 0.000 0.267 92 T C 1.718 176.443 174.700 0.042 0.000 1.039 92 T CA 4.977 67.125 62.100 0.079 0.000 1.142 92 T CB -0.406 68.538 68.868 0.127 0.000 0.866 92 T HN -0.231 7.989 8.240 0.089 0.073 0.444 93 L N 1.354 122.522 121.223 -0.092 0.000 2.005 93 L HA -0.290 4.108 4.340 0.096 0.000 0.207 93 L C 0.936 177.733 176.870 -0.123 0.000 1.072 93 L CA 3.193 57.941 54.840 -0.152 0.000 0.744 93 L CB 0.067 41.827 42.059 -0.498 0.000 0.895 93 L HN 0.421 8.472 8.230 -0.111 0.112 0.433 94 L N -3.390 117.707 121.223 -0.210 0.000 2.549 94 L HA -0.224 4.033 4.340 -0.139 0.000 0.229 94 L C 1.886 178.625 176.870 -0.218 0.000 1.158 94 L CA 1.673 56.381 54.840 -0.219 0.000 0.842 94 L CB -1.700 40.212 42.059 -0.244 0.000 0.952 94 L HN 0.432 8.388 8.230 -0.261 0.118 0.452 95 N N 1.245 119.846 118.700 -0.165 0.000 2.148 95 N HA -0.240 4.457 4.740 -0.072 0.000 0.186 95 N C 2.062 177.556 175.510 -0.026 0.000 1.031 95 N CA 3.566 56.584 53.050 -0.052 0.000 0.848 95 N CB 0.092 38.615 38.487 0.059 0.000 1.005 95 N HN -0.174 7.989 8.380 -0.144 0.130 0.427 96 K N 0.077 120.466 120.400 -0.018 0.000 2.097 96 K HA -0.232 4.079 4.320 -0.015 0.000 0.205 96 K C 2.564 179.072 176.600 -0.154 0.000 1.050 96 K CA 2.881 59.130 56.287 -0.064 0.000 0.938 96 K CB -0.067 32.394 32.500 -0.065 0.000 0.718 96 K HN -0.519 7.744 8.250 0.021 0.000 0.442 97 I N 0.254 120.708 120.570 -0.194 0.000 2.142 97 I HA -0.440 3.600 4.170 -0.217 0.000 0.240 97 I C 1.124 177.187 176.117 -0.091 0.000 1.078 97 I CA 3.520 64.713 61.300 -0.177 0.000 1.343 97 I CB 0.155 38.049 38.000 -0.176 0.000 1.046 97 I HN -0.205 7.896 8.210 -0.182 0.000 0.405 98 L N -0.976 120.198 121.223 -0.082 0.000 2.046 98 L HA -0.435 3.846 4.340 -0.099 0.000 0.208 98 L C 1.992 178.868 176.870 0.010 0.000 1.077 98 L CA 3.449 58.254 54.840 -0.059 0.000 0.747 98 L CB -0.807 41.218 42.059 -0.056 0.000 0.896 98 L HN -0.522 7.650 8.230 -0.097 0.000 0.432 99 D N -2.113 118.297 120.400 0.017 0.000 2.178 99 D HA -0.299 4.398 4.640 0.096 0.000 0.202 99 D C 2.609 178.945 176.300 0.059 0.000 0.974 99 D CA 3.865 57.899 54.000 0.057 0.000 0.841 99 D CB -0.055 40.771 40.800 0.043 0.000 0.953 99 D HN -0.458 7.906 8.370 -0.010 0.000 0.478 100 E N 0.840 121.047 120.200 0.011 0.000 2.106 100 E HA -0.268 4.081 4.350 -0.002 0.000 0.192 100 E C 1.678 178.304 176.600 0.043 0.000 0.984 100 E CA 2.360 58.756 56.400 -0.006 0.000 0.806 100 E CB -0.474 29.174 29.700 -0.087 0.000 0.750 100 E HN 0.015 8.134 8.360 -0.023 0.227 0.458 101 Y N 0.355 120.610 120.300 -0.075 0.000 2.293 101 Y HA -0.284 4.259 4.550 -0.013 0.000 0.291 101 Y C 2.086 178.040 175.900 0.090 0.000 1.137 101 Y CA 3.531 61.572 58.100 -0.098 0.000 1.202 101 Y CB 0.125 38.360 38.460 -0.374 0.000 0.990 101 Y HN 0.118 8.265 8.280 0.103 0.195 0.537 102 L N -3.873 117.505 121.223 0.259 0.000 2.217 102 L HA -0.289 4.689 4.340 1.064 0.000 0.211 102 L C 1.380 178.457 176.870 0.346 0.000 1.107 102 L CA 2.104 57.267 54.840 0.539 0.000 0.783 102 L CB -0.720 41.611 42.059 0.454 0.000 0.919 102 L HN -0.588 7.652 8.230 0.195 0.106 0.442 103 V N -0.545 119.488 119.914 0.198 0.000 2.331 103 V HA -0.400 3.790 4.120 0.117 0.000 0.242 103 V C 1.904 178.060 176.094 0.104 0.000 1.034 103 V CA 2.745 65.117 62.300 0.120 0.000 1.027 103 V CB -0.404 31.454 31.823 0.058 0.000 0.667 103 V HN -0.637 7.507 8.190 0.157 0.140 0.457 104 A N -1.699 121.150 122.820 0.048 0.000 2.054 104 A HA -0.237 4.017 4.320 -0.110 0.000 0.223 104 A C -0.877 176.670 177.584 -0.061 0.000 1.169 104 A CA 2.118 54.084 52.037 -0.118 0.000 0.655 104 A CB 0.121 18.891 19.000 -0.382 0.000 0.812 104 A HN -0.307 7.865 8.150 0.036 0.000 0.462 105 H N -10.079 108.990 119.070 -0.001 0.000 3.151 105 H HA 0.267 4.820 4.556 -0.005 0.000 0.333 105 H C -3.427 171.943 175.328 0.071 0.000 1.093 105 H CA -3.510 52.557 56.048 0.032 0.000 1.342 105 H CB -0.293 29.493 29.762 0.040 0.000 1.983 105 H HN -0.703 7.828 8.280 0.504 0.052 0.503 106 P HA -0.205 4.180 4.420 -0.059 0.000 0.268 106 P C 0.690 177.672 177.300 -0.530 0.000 1.171 106 P CA 0.718 63.731 63.100 -0.145 0.000 0.761 106 P CB 0.620 32.225 31.700 -0.158 0.000 0.786 107 K N 1.556 121.658 120.400 -0.497 0.000 2.059 107 K HA -0.500 3.093 4.320 -1.212 0.000 0.212 107 K C 2.405 178.025 176.600 -1.634 0.000 1.050 107 K CA 4.656 60.320 56.287 -1.038 0.000 0.927 107 K CB -0.115 32.147 32.500 -0.397 0.000 0.714 107 K HN 0.517 8.626 8.250 -0.234 0.000 0.447 108 E N -4.609 115.098 120.200 -0.821 0.000 2.216 108 E HA -0.236 3.774 4.350 -0.567 0.000 0.192 108 E C 1.305 177.578 176.600 -0.545 0.000 0.988 108 E CA 2.131 58.182 56.400 -0.581 0.000 0.834 108 E CB -0.203 29.313 29.700 -0.306 0.000 0.772 108 E HN -0.057 7.968 8.360 -0.558 0.000 0.479 109 E N -0.939 118.910 120.200 -0.584 0.000 2.114 109 E HA -0.232 4.000 4.350 -0.197 0.000 0.199 109 E C 1.136 177.592 176.600 -0.240 0.000 1.008 109 E CA 2.628 58.823 56.400 -0.342 0.000 0.810 109 E CB -0.337 29.219 29.700 -0.239 0.000 0.739 109 E HN -0.599 7.252 8.360 -0.631 0.131 0.456 110 W N -5.033 116.160 121.300 -0.179 0.000 2.678 110 W HA 0.070 4.695 4.660 -0.058 0.000 0.282 110 W C 0.123 176.631 176.519 -0.019 0.000 1.137 110 W CA -1.092 56.190 57.345 -0.104 0.000 1.515 110 W CB 0.146 29.540 29.460 -0.109 0.000 1.101 110 W HN -0.964 6.376 8.180 -1.386 0.008 0.564 111 A N 1.970 124.872 122.820 0.138 0.000 2.364 111 A HA -0.495 3.923 4.320 0.163 0.000 0.288 111 A C -1.002 176.741 177.584 0.264 0.000 1.433 111 A CA 1.297 53.418 52.037 0.140 0.000 0.757 111 A CB -2.080 16.876 19.000 -0.073 0.000 1.098 111 A HN -0.341 7.490 8.150 -0.531 0.000 0.380 112 D N -6.862 113.790 120.400 0.420 0.000 1.943 112 D HA -0.313 4.429 4.640 0.171 0.000 0.224 112 D C -0.999 175.410 176.300 0.181 0.000 1.186 112 D CA 2.091 56.221 54.000 0.216 0.000 1.453 112 D CB 0.000 40.879 40.800 0.131 0.000 1.424 112 D HN 0.092 8.922 8.370 0.768 0.000 0.666 113 V N -3.510 116.536 119.914 0.220 0.000 3.814 113 V HA -0.366 3.897 4.120 0.186 -0.032 0.480 113 V C 0.436 176.603 176.094 0.121 0.000 0.682 113 V CA 0.758 63.173 62.300 0.192 0.000 1.959 113 V CB -1.214 30.758 31.823 0.249 0.000 2.372 113 V HN 0.299 8.463 8.190 0.234 0.167 0.501 114 T N -1.556 113.057 114.554 0.098 0.000 3.252 114 T HA -0.163 4.227 4.350 0.067 0.000 0.250 114 T C -0.642 174.101 174.700 0.071 0.000 1.123 114 T CA 0.384 62.527 62.100 0.073 0.000 1.006 114 T CB -0.017 68.886 68.868 0.058 0.000 0.992 114 T HN 0.429 8.729 8.240 0.100 0.000 0.547 115 E N -1.034 119.219 120.200 0.088 0.000 2.565 115 E HA 0.163 4.554 4.350 0.069 0.000 0.343 115 E C -1.978 174.681 176.600 0.098 0.000 0.968 115 E CA -0.340 56.109 56.400 0.081 0.000 0.773 115 E CB 1.585 31.328 29.700 0.071 0.000 1.513 115 E HN -0.582 7.738 8.360 0.108 0.105 0.384 116 T N 1.404 116.010 114.554 0.086 0.000 2.787 116 T HA 0.246 4.659 4.350 0.106 0.000 0.297 116 T C -2.159 172.572 174.700 0.052 0.000 1.221 116 T CA -1.443 60.711 62.100 0.090 0.000 1.006 116 T CB 2.832 71.766 68.868 0.110 0.000 1.328 116 T HN -0.224 8.059 8.240 0.072 0.000 0.509 117 N N -1.619 117.101 118.700 0.034 0.000 3.717 117 N HA -0.021 5.003 4.740 -0.012 -0.291 0.239 117 N C -1.414 174.090 175.510 -0.010 0.000 1.388 117 N CA 0.162 53.217 53.050 0.009 0.000 0.828 117 N CB 2.241 40.747 38.487 0.032 0.000 1.468 117 N HN -0.295 8.115 8.380 0.051 0.000 0.445 118 D N 1.311 121.701 120.400 -0.016 0.000 2.311 118 D HA -0.261 4.345 4.640 -0.057 0.000 0.212 118 D C 0.056 176.348 176.300 -0.013 0.000 0.972 118 D CA 2.192 56.176 54.000 -0.027 0.000 0.887 118 D CB 0.108 40.902 40.800 -0.009 0.000 0.915 118 D HN 0.088 8.710 8.370 0.001 -0.252 0.497 119 A N -2.511 120.310 122.820 0.002 0.000 1.892 119 A HA -0.230 4.091 4.320 0.003 0.000 0.218 119 A C 1.893 179.471 177.584 -0.010 0.000 1.188 119 A CA 2.323 54.361 52.037 0.003 0.000 0.631 119 A CB -0.187 18.822 19.000 0.014 0.000 0.822 119 A HN -0.150 7.938 8.150 0.010 0.068 0.447 120 L N -4.344 116.874 121.223 -0.008 0.000 2.017 120 L HA -0.331 3.980 4.340 -0.049 0.000 0.208 120 L C 0.351 177.189 176.870 -0.052 0.000 1.073 120 L CA 1.744 56.563 54.840 -0.035 0.000 0.745 120 L CB 0.098 42.147 42.059 -0.016 0.000 0.894 120 L HN -0.679 7.556 8.230 0.008 0.000 0.432 121 K N -6.001 114.375 120.400 -0.039 0.000 0.841 121 K HA -0.416 3.869 4.320 -0.057 0.000 0.809 121 K C -1.361 175.201 176.600 -0.062 0.000 2.059 121 K CA 1.119 57.375 56.287 -0.051 0.000 1.442 121 K CB 0.071 32.545 32.500 -0.044 0.000 2.678 121 K HN -0.644 7.524 8.250 -0.027 0.066 0.259 122 M N -0.067 119.493 119.600 -0.068 0.000 2.387 122 M HA 0.142 4.573 4.480 -0.082 0.000 0.215 122 M C -0.745 175.510 176.300 -0.075 0.000 0.973 122 M CA 0.062 55.315 55.300 -0.078 0.000 0.924 122 M CB 2.685 35.236 32.600 -0.082 0.000 2.471 122 M HN -0.092 8.407 8.290 -0.065 -0.248 0.445 123 K N 4.402 124.767 120.400 -0.058 0.000 2.173 123 K HA -0.472 3.839 4.320 -0.014 0.000 0.207 123 K C 1.579 178.160 176.600 -0.031 0.000 1.046 123 K CA 4.188 60.458 56.287 -0.028 0.000 0.929 123 K CB 0.030 32.522 32.500 -0.014 0.000 0.720 123 K HN 0.506 8.720 8.250 -0.059 0.000 0.453 124 Q N -2.301 117.427 119.800 -0.119 0.000 1.916 124 Q HA -0.309 3.893 4.340 -0.229 0.000 0.203 124 Q C 1.598 177.387 176.000 -0.352 0.000 0.983 124 Q CA 3.065 58.678 55.803 -0.316 0.000 0.846 124 Q CB -0.869 27.604 28.738 -0.442 0.000 0.909 124 Q HN 0.302 8.471 8.270 -0.120 0.029 0.427 125 L N -2.269 118.780 121.223 -0.290 0.000 2.129 125 L HA -0.305 3.901 4.340 -0.224 0.000 0.212 125 L C 1.667 178.498 176.870 -0.065 0.000 1.087 125 L CA 3.059 57.785 54.840 -0.189 0.000 0.757 125 L CB -0.510 41.446 42.059 -0.172 0.000 0.896 125 L HN -0.178 7.895 8.230 -0.261 0.000 0.434 126 D N -0.068 120.306 120.400 -0.044 0.000 2.106 126 D HA -0.116 4.502 4.640 -0.038 0.000 0.203 126 D C 2.378 178.723 176.300 0.075 0.000 0.977 126 D CA 3.688 57.684 54.000 -0.007 0.000 0.844 126 D CB -0.484 40.304 40.800 -0.019 0.000 1.002 126 D HN 0.395 8.696 8.370 -0.069 0.028 0.461 127 T N 3.436 118.065 114.554 0.125 0.000 2.881 127 T HA -0.269 4.155 4.350 0.124 0.000 0.270 127 T C 2.126 177.011 174.700 0.309 0.000 1.068 127 T CA 4.264 66.477 62.100 0.188 0.000 1.131 127 T CB -0.107 68.878 68.868 0.195 0.000 0.871 127 T HN -0.089 8.096 8.240 0.091 0.109 0.479 128 Y N 1.130 121.493 120.300 0.105 0.000 2.130 128 Y HA -0.234 4.555 4.550 0.399 0.000 0.287 128 Y C 1.855 177.915 175.900 0.267 0.000 1.124 128 Y CA 2.304 60.549 58.100 0.243 0.000 1.118 128 Y CB -0.597 37.905 38.460 0.071 0.000 0.994 128 Y HN 0.347 8.868 8.280 0.447 0.028 0.497 129 I N -1.501 119.218 120.570 0.248 0.000 2.335 129 I HA -0.488 3.766 4.170 0.140 0.000 0.251 129 I C 1.412 177.614 176.117 0.142 0.000 1.129 129 I CA 3.159 64.538 61.300 0.133 0.000 1.402 129 I CB -0.667 37.328 38.000 -0.007 0.000 1.069 129 I HN -0.542 7.788 8.210 0.200 0.000 0.424 130 S N -1.396 114.383 115.700 0.133 0.000 2.357 130 S HA -0.166 4.559 4.470 0.073 -0.211 0.221 130 S C 1.989 176.645 174.600 0.092 0.000 1.031 130 S CA 2.807 61.062 58.200 0.093 0.000 0.982 130 S CB 0.357 63.600 63.200 0.073 0.000 0.853 130 S HN -0.435 7.936 8.310 0.147 0.027 0.458 131 K N 0.073 120.534 120.400 0.102 0.000 2.243 131 K HA -0.092 4.230 4.320 0.003 0.000 0.201 131 K C 2.011 178.615 176.600 0.006 0.000 1.051 131 K CA 2.077 58.376 56.287 0.020 0.000 0.970 131 K CB -0.159 32.311 32.500 -0.050 0.000 0.755 131 K HN -0.565 7.769 8.250 0.141 0.000 0.465 132 Y N -0.347 119.976 120.300 0.037 0.000 2.574 132 Y HA -0.269 4.289 4.550 0.014 0.000 0.294 132 Y C 1.338 177.355 175.900 0.196 0.000 1.142 132 Y CA 2.495 60.662 58.100 0.112 0.000 1.314 132 Y CB -0.552 38.058 38.460 0.250 0.000 0.991 132 Y HN 0.439 8.827 8.280 0.361 0.109 0.555 133 Q N -2.027 117.907 119.800 0.224 0.000 2.224 133 Q HA -0.399 4.102 4.340 0.140 -0.077 0.213 133 Q C 0.530 176.598 176.000 0.113 0.000 0.998 133 Q CA 2.902 58.787 55.803 0.137 0.000 0.895 133 Q CB 0.002 28.769 28.738 0.049 0.000 0.926 133 Q HN -0.271 8.040 8.270 0.177 0.065 0.417 134 D N -2.756 117.665 120.400 0.035 0.000 2.273 134 D HA -0.094 4.536 4.640 -0.016 0.000 0.247 134 D C -0.320 175.942 176.300 -0.064 0.000 1.313 134 D CA 0.334 54.316 54.000 -0.031 0.000 0.974 134 D CB -0.132 40.614 40.800 -0.090 0.000 1.157 134 D HN -0.950 7.402 8.370 0.014 0.026 0.533 135 P HA -0.117 4.400 4.420 -0.094 -0.152 0.215 135 P C 0.052 177.144 177.300 -0.347 0.000 1.157 135 P CA 2.181 65.190 63.100 -0.153 0.000 0.868 135 P CB 0.841 32.478 31.700 -0.106 0.000 0.788 136 S N -6.669 108.829 115.700 -0.336 0.000 2.597 136 S HA -0.019 4.093 4.470 -0.597 0.000 0.275 136 S C -1.322 173.062 174.600 -0.361 0.000 1.040 136 S CA 0.451 58.426 58.200 -0.375 0.000 1.187 136 S CB 0.740 63.805 63.200 -0.225 0.000 0.988 136 S HN -0.351 7.804 8.310 -0.260 0.000 0.490 137 Q N -1.938 117.617 119.800 -0.407 0.000 2.487 137 Q HA -0.307 3.773 4.340 -0.432 0.000 0.279 137 Q C -0.794 174.957 176.000 -0.415 0.000 1.228 137 Q CA 0.294 55.749 55.803 -0.579 0.000 0.873 137 Q CB -1.707 26.245 28.738 -1.309 0.000 1.260 137 Q HN 0.053 8.137 8.270 -0.310 0.000 0.471 138 A N -1.447 121.233 122.820 -0.234 0.000 3.029 138 A HA -0.161 4.097 4.320 -0.103 0.000 0.251 138 A C -0.622 176.887 177.584 -0.126 0.000 1.749 138 A CA -0.010 51.945 52.037 -0.137 0.000 1.386 138 A CB -1.881 17.060 19.000 -0.099 0.000 1.043 138 A HN -0.179 7.824 8.150 -0.221 0.015 0.638 139 D N -1.868 118.439 120.400 -0.155 0.000 2.848 139 D HA -0.379 4.178 4.640 -0.138 0.000 0.245 139 D C -1.162 175.071 176.300 -0.111 0.000 1.122 139 D CA 0.629 54.556 54.000 -0.122 0.000 0.769 139 D CB -0.314 40.439 40.800 -0.078 0.000 1.025 139 D HN -0.235 7.919 8.370 -0.212 0.089 0.423 140 A N 0.000 122.739 122.820 -0.135 0.000 2.254 140 A HA 0.000 4.267 4.320 -0.088 0.000 0.244 140 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 140 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 140 A HN 0.000 8.045 8.150 -0.175 0.000 0.486