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 2kkz_1_A DATA FIRST_RESID 84 DATA SEQUENCE MPASRYITDM TIEELSRDWF MLMPKQKVEG PLCIRIDQAI MDKNIMLKAN DATA SEQUENCE FSVIFDRLET LILLRAFTEE GAIVGEISPL PSFPGHTIED VKNAIGVLIG DATA SEQUENCE GLERNDNTVR VSKTLQRFAW GSSNENGRPP LTLE 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 84 M HA 0.000 4.483 4.480 0.004 0.000 0.227 84 M C 0.000 176.277 176.300 -0.039 0.000 1.140 84 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 84 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 85 P HA 0.129 4.501 4.420 -0.079 0.000 0.269 85 P C -1.305 175.904 177.300 -0.151 0.000 1.215 85 P CA -0.528 62.488 63.100 -0.139 0.000 0.780 85 P CB 0.687 32.216 31.700 -0.285 0.000 0.898 86 A N 2.621 125.374 122.820 -0.111 0.000 2.522 86 A HA -0.033 4.252 4.320 -0.058 0.000 0.256 86 A C 0.413 177.922 177.584 -0.126 0.000 1.086 86 A CA 0.395 52.382 52.037 -0.083 0.000 0.763 86 A CB 0.273 19.247 19.000 -0.044 0.000 1.024 86 A HN 0.107 8.202 8.150 -0.092 0.000 0.502 87 S N 2.780 118.409 115.700 -0.119 0.000 2.489 87 S HA 0.343 4.858 4.470 -0.221 -0.178 0.277 87 S C -0.508 173.975 174.600 -0.194 0.000 1.230 87 S CA -0.707 57.377 58.200 -0.195 0.000 1.053 87 S CB 0.947 64.013 63.200 -0.224 0.000 0.955 87 S HN 0.011 8.276 8.310 -0.075 0.000 0.488 88 R N 6.405 126.769 120.500 -0.227 0.000 2.536 88 R HA 0.243 4.569 4.340 -0.025 0.000 0.279 88 R C -2.004 174.084 176.300 -0.353 0.000 1.001 88 R CA -0.616 55.394 56.100 -0.150 0.000 1.027 88 R CB 2.569 32.835 30.300 -0.057 0.000 1.096 88 R HN -0.001 8.133 8.270 -0.226 0.000 0.502 89 Y N -0.089 120.149 120.300 -0.103 0.000 2.331 89 Y HA 0.404 5.021 4.550 -0.191 -0.182 0.334 89 Y C 0.047 175.813 175.900 -0.222 0.000 0.960 89 Y CA -1.296 56.708 58.100 -0.160 0.000 1.130 89 Y CB 1.904 40.299 38.460 -0.108 0.000 1.164 89 Y HN 0.125 8.484 8.280 0.131 0.000 0.458 90 I N 6.377 126.753 120.570 -0.323 0.000 2.301 90 I HA 0.137 4.180 4.170 -0.212 0.000 0.292 90 I C -0.488 175.453 176.117 -0.294 0.000 1.046 90 I CA -1.266 59.787 61.300 -0.412 0.000 1.282 90 I CB -0.782 36.651 38.000 -0.945 0.000 1.409 90 I HN 0.463 8.373 8.210 -0.501 0.000 0.484 91 T N 3.931 118.407 114.554 -0.130 0.000 3.629 91 T HA 0.172 4.664 4.350 -0.077 -0.188 0.317 91 T C 0.040 174.712 174.700 -0.047 0.000 1.690 91 T CA -1.365 60.691 62.100 -0.073 0.000 1.276 91 T CB -0.388 68.456 68.868 -0.040 0.000 1.205 91 T HN 0.583 8.768 8.240 -0.092 0.000 0.824 92 D N 2.798 123.162 120.400 -0.060 0.000 2.117 92 D HA -0.126 4.524 4.640 0.016 0.000 0.198 92 D C -0.340 175.993 176.300 0.055 0.000 0.982 92 D CA 2.645 56.651 54.000 0.010 0.000 0.828 92 D CB 0.912 41.736 40.800 0.041 0.000 0.967 92 D HN -0.285 8.029 8.370 -0.126 -0.019 0.464 93 M N -6.475 113.157 119.600 0.054 0.000 2.537 93 M HA 0.393 4.928 4.480 0.092 0.000 0.324 93 M C -2.141 174.159 176.300 -0.001 0.000 1.187 93 M CA -0.652 54.684 55.300 0.060 0.000 0.993 93 M CB 2.800 35.455 32.600 0.091 0.000 1.666 93 M HN -0.465 8.148 8.290 0.031 -0.304 0.461 94 T N 0.610 115.143 114.554 -0.034 0.000 2.913 94 T HA 0.186 4.520 4.350 -0.027 0.000 0.287 94 T C 1.517 176.186 174.700 -0.052 0.000 1.008 94 T CA -0.816 61.259 62.100 -0.042 0.000 1.067 94 T CB 1.848 70.689 68.868 -0.047 0.000 0.996 94 T HN -0.010 8.196 8.240 -0.057 0.000 0.513 95 I N 4.007 124.554 120.570 -0.037 0.000 2.286 95 I HA -0.491 3.665 4.170 -0.024 0.000 0.248 95 I C 1.930 178.026 176.117 -0.036 0.000 1.115 95 I CA 2.517 63.798 61.300 -0.030 0.000 1.392 95 I CB -0.912 37.073 38.000 -0.025 0.000 1.065 95 I HN 0.511 8.701 8.210 -0.033 0.000 0.418 96 E N -1.672 118.502 120.200 -0.044 0.000 2.086 96 E HA -0.400 3.931 4.350 -0.032 0.000 0.200 96 E C 0.752 177.311 176.600 -0.068 0.000 1.012 96 E CA 2.990 59.362 56.400 -0.047 0.000 0.812 96 E CB -0.443 29.227 29.700 -0.049 0.000 0.743 96 E HN 0.497 8.832 8.360 -0.041 0.000 0.453 97 E N -4.986 115.142 120.200 -0.119 0.000 2.340 97 E HA -0.070 4.186 4.350 -0.158 0.000 0.194 97 E C 2.230 178.739 176.600 -0.152 0.000 0.996 97 E CA 0.669 56.951 56.400 -0.196 0.000 0.869 97 E CB -0.104 29.361 29.700 -0.391 0.000 0.835 97 E HN -0.704 7.563 8.360 -0.117 0.023 0.493 98 L N 0.653 121.823 121.223 -0.089 0.000 2.093 98 L HA -0.223 4.102 4.340 -0.025 0.000 0.208 98 L C 0.304 177.192 176.870 0.030 0.000 1.085 98 L CA 2.418 57.244 54.840 -0.023 0.000 0.755 98 L CB 0.428 42.482 42.059 -0.009 0.000 0.904 98 L HN -0.140 7.949 8.230 -0.089 0.088 0.435 99 S N -4.794 110.916 115.700 0.017 0.000 2.597 99 S HA -0.056 4.446 4.470 0.053 0.000 0.224 99 S C -1.069 173.563 174.600 0.054 0.000 0.955 99 S CA 0.248 58.470 58.200 0.037 0.000 0.933 99 S CB -0.068 63.142 63.200 0.016 0.000 0.788 99 S HN -0.362 7.920 8.310 -0.010 0.022 0.488 100 R N 2.318 122.855 120.500 0.062 0.000 2.389 100 R HA -0.090 4.288 4.340 0.064 0.000 0.295 100 R C -0.880 175.551 176.300 0.218 0.000 1.075 100 R CA -0.165 55.989 56.100 0.090 0.000 1.005 100 R CB 0.586 30.899 30.300 0.022 0.000 0.987 100 R HN -1.044 7.048 8.270 0.038 0.200 0.452 101 D N 4.195 124.701 120.400 0.177 0.000 2.302 101 D HA 0.020 4.749 4.640 0.147 0.000 0.248 101 D C -0.540 175.946 176.300 0.310 0.000 1.094 101 D CA 0.669 54.777 54.000 0.180 0.000 0.897 101 D CB 1.181 42.035 40.800 0.091 0.000 1.200 101 D HN 0.039 8.481 8.370 0.121 0.000 0.429 102 W N 0.626 121.980 121.300 0.088 0.000 2.923 102 W HA 0.243 4.987 4.660 0.140 0.000 0.373 102 W C -2.379 174.266 176.519 0.209 0.000 1.205 102 W CA -1.104 56.300 57.345 0.100 0.000 1.180 102 W CB 0.585 30.039 29.460 -0.010 0.000 1.477 102 W HN -0.272 7.856 8.180 -0.087 0.000 0.581 103 F N -2.510 117.512 119.950 0.119 0.000 2.711 103 F HA 0.285 4.542 4.527 -0.450 0.000 0.313 103 F C -2.337 173.575 175.800 0.187 0.000 1.141 103 F CA -1.798 56.149 58.000 -0.087 0.000 0.941 103 F CB 1.028 39.988 39.000 -0.066 0.000 1.349 103 F HN -0.405 7.988 8.300 0.154 0.000 0.464 104 M N 1.286 120.993 119.600 0.177 0.000 2.180 104 M HA 0.187 4.770 4.480 0.077 -0.057 0.350 104 M C -0.228 176.208 176.300 0.227 0.000 1.125 104 M CA -0.410 54.980 55.300 0.151 0.000 1.031 104 M CB 1.405 34.110 32.600 0.174 0.000 1.623 104 M HN 0.065 8.458 8.290 0.172 0.000 0.451 105 L N 1.949 123.246 121.223 0.124 0.000 2.179 105 L HA 0.161 4.729 4.340 0.379 0.000 0.208 105 L C 0.286 177.238 176.870 0.136 0.000 1.096 105 L CA 1.724 56.690 54.840 0.210 0.000 0.779 105 L CB 0.614 42.761 42.059 0.147 0.000 0.922 105 L HN 0.521 8.891 8.230 0.003 -0.138 0.443 106 M N -0.707 118.949 119.600 0.093 0.000 2.325 106 M HA 0.567 5.090 4.480 0.072 0.000 0.305 106 M C -2.607 173.737 176.300 0.073 0.000 1.047 106 M CA -4.416 50.928 55.300 0.072 0.000 0.981 106 M CB -0.201 32.430 32.600 0.052 0.000 1.307 106 M HN -0.357 8.282 8.290 0.079 -0.301 0.418 107 P HA 0.154 4.629 4.420 0.091 0.000 0.276 107 P C -0.977 176.357 177.300 0.057 0.000 1.243 107 P CA -0.576 62.569 63.100 0.076 0.000 0.768 107 P CB 0.309 32.050 31.700 0.069 0.000 0.856 108 K N 4.974 125.409 120.400 0.059 0.000 2.507 108 K HA 0.279 4.623 4.320 0.039 0.000 0.252 108 K C -2.426 174.204 176.600 0.049 0.000 0.943 108 K CA -1.031 55.284 56.287 0.046 0.000 0.808 108 K CB 2.717 35.242 32.500 0.041 0.000 1.142 108 K HN 0.335 8.628 8.250 0.072 0.000 0.426 109 Q N 6.650 126.473 119.800 0.039 0.000 2.372 109 Q HA 0.424 4.920 4.340 0.047 -0.128 0.259 109 Q C -0.737 175.280 176.000 0.029 0.000 0.993 109 Q CA -1.158 54.667 55.803 0.037 0.000 0.854 109 Q CB 1.408 30.164 28.738 0.031 0.000 1.231 109 Q HN 0.293 8.582 8.270 0.033 0.000 0.462 110 K N 8.588 129.006 120.400 0.030 0.000 2.185 110 K HA 0.327 4.657 4.320 0.016 0.000 0.269 110 K C -1.861 174.747 176.600 0.013 0.000 0.987 110 K CA -1.428 54.870 56.287 0.020 0.000 0.865 110 K CB 1.601 34.113 32.500 0.020 0.000 1.090 110 K HN 0.220 8.493 8.250 0.038 0.000 0.450 111 V N 5.625 125.541 119.914 0.003 0.000 2.394 111 V HA 0.065 4.178 4.120 -0.010 0.000 0.282 111 V C -0.586 175.492 176.094 -0.027 0.000 1.031 111 V CA -0.255 62.038 62.300 -0.012 0.000 0.881 111 V CB 1.072 32.889 31.823 -0.010 0.000 0.982 111 V HN 0.336 8.528 8.190 0.003 0.000 0.451 112 E N 8.892 129.064 120.200 -0.046 0.000 2.675 112 E HA 0.224 4.544 4.350 -0.049 0.000 0.236 112 E C -0.191 176.347 176.600 -0.104 0.000 1.059 112 E CA -1.902 54.464 56.400 -0.057 0.000 0.775 112 E CB 0.771 30.450 29.700 -0.035 0.000 1.356 112 E HN 0.096 8.426 8.360 -0.050 0.000 0.403 113 G N 7.736 116.459 108.800 -0.128 0.000 2.543 113 G HA2 -0.341 3.503 3.960 -0.193 0.000 0.286 113 G HA3 -0.341 3.505 3.960 -0.189 0.000 0.286 113 G C -1.620 173.078 174.900 -0.337 0.000 1.153 113 G CA 0.662 45.640 45.100 -0.204 0.000 0.968 113 G HN 0.065 8.295 8.290 -0.101 0.000 0.544 114 P HA 0.160 4.076 4.420 -0.841 0.000 0.261 114 P C -2.123 175.012 177.300 -0.275 0.000 1.352 114 P CA 0.148 62.909 63.100 -0.564 0.000 0.891 114 P CB 0.607 31.970 31.700 -0.561 0.000 1.383 115 L N -0.560 120.536 121.223 -0.212 0.000 2.372 115 L HA 0.523 4.932 4.340 -0.109 -0.133 0.273 115 L C -1.394 175.439 176.870 -0.062 0.000 0.989 115 L CA -1.597 53.162 54.840 -0.135 0.000 0.841 115 L CB 2.957 44.917 42.059 -0.165 0.000 1.225 115 L HN -0.613 7.391 8.230 -0.211 0.099 0.414 116 C N 3.513 122.805 119.300 -0.013 0.000 2.349 116 C HA 0.344 4.805 4.460 0.001 0.000 0.348 116 C C -0.474 174.537 174.990 0.036 0.000 1.223 116 C CA -2.750 56.276 59.018 0.014 0.000 1.746 116 C CB -0.785 26.975 27.740 0.033 0.000 2.360 116 C HN 0.450 8.680 8.230 0.000 0.000 0.533 117 I N 5.908 126.497 120.570 0.032 0.000 2.352 117 I HA 0.089 4.291 4.170 0.053 0.000 0.290 117 I C -0.584 175.576 176.117 0.071 0.000 1.036 117 I CA -1.206 60.122 61.300 0.047 0.000 1.336 117 I CB -0.479 37.540 38.000 0.031 0.000 1.407 117 I HN 0.579 8.800 8.210 0.018 0.000 0.497 118 R N 7.099 127.665 120.500 0.110 0.000 2.202 118 R HA 0.295 4.710 4.340 0.126 0.000 0.334 118 R C -0.846 175.528 176.300 0.123 0.000 1.036 118 R CA -2.327 53.865 56.100 0.154 0.000 0.878 118 R CB 0.130 30.613 30.300 0.305 0.000 1.067 118 R HN 0.597 8.935 8.270 0.114 0.000 0.457 119 I N 4.663 125.292 120.570 0.098 0.000 2.389 119 I HA 0.169 4.375 4.170 0.059 0.000 0.288 119 I C -2.492 173.672 176.117 0.079 0.000 0.999 119 I CA -1.874 59.468 61.300 0.070 0.000 1.129 119 I CB 2.171 40.199 38.000 0.047 0.000 1.288 119 I HN 0.570 8.837 8.210 0.094 0.000 0.444 120 D N 6.223 126.665 120.400 0.071 0.000 2.373 120 D HA 0.424 5.344 4.640 0.074 -0.235 0.227 120 D C 1.125 177.447 176.300 0.036 0.000 1.091 120 D CA -1.375 52.663 54.000 0.063 0.000 0.840 120 D CB 1.690 42.529 40.800 0.064 0.000 1.060 120 D HN 0.448 8.853 8.370 0.058 0.000 0.502 121 Q N 5.944 125.766 119.800 0.037 0.000 2.369 121 Q HA -0.215 4.138 4.340 0.022 0.000 0.206 121 Q C 0.529 176.541 176.000 0.020 0.000 0.963 121 Q CA 2.146 57.965 55.803 0.026 0.000 0.894 121 Q CB 0.042 28.797 28.738 0.028 0.000 0.965 121 Q HN 0.170 8.467 8.270 0.045 0.000 0.475 122 A N -2.509 120.324 122.820 0.021 0.000 2.030 122 A HA -0.021 4.309 4.320 0.016 0.000 0.215 122 A C 0.009 177.596 177.584 0.005 0.000 1.164 122 A CA 0.633 52.679 52.037 0.016 0.000 0.697 122 A CB 0.623 19.637 19.000 0.022 0.000 0.827 122 A HN -0.602 7.738 8.150 0.027 -0.173 0.457 123 I N 1.025 121.594 120.570 -0.001 0.000 2.471 123 I HA -0.186 3.974 4.170 -0.016 0.000 0.294 123 I C -1.498 174.610 176.117 -0.015 0.000 1.123 123 I CA 0.269 61.560 61.300 -0.014 0.000 1.336 123 I CB -2.289 35.696 38.000 -0.026 0.000 1.430 123 I HN -0.800 7.565 8.210 0.004 -0.153 0.533 124 M N 4.729 124.321 119.600 -0.013 0.000 2.572 124 M HA 0.003 4.561 4.480 -0.015 -0.088 0.299 124 M C -1.081 175.210 176.300 -0.016 0.000 1.205 124 M CA -0.961 54.332 55.300 -0.013 0.000 0.876 124 M CB 3.282 35.879 32.600 -0.006 0.000 1.728 124 M HN -0.400 7.883 8.290 -0.013 0.000 0.458 125 D N 0.082 120.472 120.400 -0.017 0.000 3.028 125 D HA -0.374 4.255 4.640 -0.018 0.000 0.207 125 D C -0.844 175.441 176.300 -0.025 0.000 1.100 125 D CA 2.028 56.017 54.000 -0.018 0.000 0.995 125 D CB -0.066 40.726 40.800 -0.012 0.000 1.108 125 D HN 0.416 8.775 8.370 -0.017 0.000 0.421 126 K N -1.786 118.595 120.400 -0.032 0.000 2.098 126 K HA 0.156 4.454 4.320 -0.037 0.000 0.261 126 K C -1.003 175.564 176.600 -0.055 0.000 0.987 126 K CA -1.905 54.357 56.287 -0.042 0.000 0.916 126 K CB 1.270 33.742 32.500 -0.046 0.000 1.039 126 K HN -0.428 8.003 8.250 -0.032 -0.200 0.455 127 N N 2.525 121.188 118.700 -0.063 0.000 2.462 127 N HA 0.541 5.488 4.740 -0.079 -0.254 0.242 127 N C -1.012 174.425 175.510 -0.121 0.000 1.010 127 N CA 0.209 53.210 53.050 -0.082 0.000 0.939 127 N CB 0.615 39.059 38.487 -0.072 0.000 1.127 127 N HN 0.375 8.721 8.380 -0.056 0.000 0.509 128 I N 3.288 123.772 120.570 -0.143 0.000 2.603 128 I HA 0.324 4.483 4.170 -0.235 -0.129 0.300 128 I C -1.966 173.999 176.117 -0.253 0.000 1.017 128 I CA -1.076 60.104 61.300 -0.201 0.000 1.098 128 I CB 3.722 41.628 38.000 -0.157 0.000 1.279 128 I HN 0.152 8.288 8.210 -0.124 0.000 0.437 129 M N 4.508 123.880 119.600 -0.379 0.000 2.326 129 M HA 0.796 5.341 4.480 -0.286 -0.236 0.306 129 M C -2.178 173.910 176.300 -0.354 0.000 1.054 129 M CA -2.324 52.744 55.300 -0.387 0.000 0.922 129 M CB 4.005 36.310 32.600 -0.491 0.000 1.632 129 M HN 0.539 8.545 8.290 -0.473 0.000 0.436 130 L N 7.311 128.385 121.223 -0.248 0.000 2.282 130 L HA 0.350 4.605 4.340 -0.141 0.000 0.287 130 L C -0.954 175.861 176.870 -0.091 0.000 1.075 130 L CA -1.039 53.698 54.840 -0.173 0.000 0.839 130 L CB -1.743 40.182 42.059 -0.223 0.000 1.219 130 L HN 0.296 8.377 8.230 -0.248 0.000 0.434 131 K N 3.515 123.914 120.400 -0.000 0.000 2.203 131 K HA 0.798 5.290 4.320 0.090 -0.119 0.251 131 K C -1.717 174.977 176.600 0.156 0.000 0.944 131 K CA -2.516 53.836 56.287 0.107 0.000 0.829 131 K CB 3.680 36.320 32.500 0.233 0.000 1.125 131 K HN 0.577 8.835 8.250 0.013 0.000 0.430 132 A N 0.443 123.392 122.820 0.216 0.000 2.547 132 A HA 0.374 4.911 4.320 0.209 -0.092 0.297 132 A C -2.513 175.229 177.584 0.264 0.000 1.056 132 A CA -0.599 51.608 52.037 0.283 0.000 0.688 132 A CB 3.627 22.842 19.000 0.358 0.000 1.282 132 A HN 0.254 8.781 8.150 0.228 -0.241 0.400 133 N N 0.873 119.686 118.700 0.189 0.000 2.421 133 N HA 1.074 5.892 4.740 -0.210 -0.204 0.285 133 N C -1.046 174.562 175.510 0.163 0.000 1.027 133 N CA -1.688 51.376 53.050 0.024 0.000 0.918 133 N CB 2.451 40.953 38.487 0.025 0.000 1.152 133 N HN -0.103 8.394 8.380 0.196 0.000 0.485 134 F N -1.248 118.704 119.950 0.004 0.000 2.741 134 F HA 0.396 4.994 4.527 0.007 -0.067 0.311 134 F C -2.732 172.985 175.800 -0.137 0.000 1.149 134 F CA -1.402 56.569 58.000 -0.048 0.000 0.930 134 F CB 2.359 41.301 39.000 -0.098 0.000 1.312 134 F HN 0.007 7.997 8.300 -0.517 0.000 0.450 135 S N -1.244 114.451 115.700 -0.008 0.000 2.632 135 S HA 0.783 5.022 4.470 -0.663 -0.167 0.271 135 S C -0.544 173.956 174.600 -0.168 0.000 1.260 135 S CA -1.760 56.233 58.200 -0.344 0.000 1.010 135 S CB 1.387 64.342 63.200 -0.408 0.000 0.965 135 S HN 0.178 8.543 8.310 0.092 0.000 0.534 136 V N 3.507 123.260 119.914 -0.269 0.000 2.841 136 V HA 0.586 4.873 4.120 -0.092 -0.223 0.310 136 V C -1.898 174.107 176.094 -0.148 0.000 1.090 136 V CA -0.771 61.440 62.300 -0.148 0.000 0.930 136 V CB 4.038 35.784 31.823 -0.127 0.000 1.014 136 V HN 0.340 8.276 8.190 -0.422 0.000 0.425 137 I N 4.498 125.018 120.570 -0.082 0.000 2.752 137 I HA 0.444 4.448 4.170 -0.278 0.000 0.295 137 I C -1.032 175.061 176.117 -0.039 0.000 1.219 137 I CA -1.467 59.712 61.300 -0.201 0.000 1.030 137 I CB 4.300 42.140 38.000 -0.267 0.000 1.259 137 I HN 0.489 8.696 8.210 -0.005 0.000 0.423 138 F N 4.909 124.887 119.950 0.046 0.000 3.084 138 F HA -0.463 4.091 4.527 0.045 0.000 0.286 138 F C -0.258 175.596 175.800 0.089 0.000 0.855 138 F CA 0.565 58.597 58.000 0.054 0.000 1.091 138 F CB -1.788 37.235 39.000 0.039 0.000 1.177 138 F HN 1.134 9.112 8.300 -0.538 0.000 0.542 139 D N -6.214 114.319 120.400 0.222 0.000 3.077 139 D HA -0.441 4.389 4.640 0.316 0.000 0.212 139 D C -1.627 174.925 176.300 0.420 0.000 1.125 139 D CA 1.377 55.542 54.000 0.276 0.000 0.970 139 D CB -0.149 40.748 40.800 0.161 0.000 1.110 139 D HN 0.274 8.685 8.370 0.141 0.044 0.419 140 R N -3.858 116.873 120.500 0.386 0.000 2.892 140 R HA 0.374 5.123 4.340 0.682 0.000 0.265 140 R C -1.807 174.617 176.300 0.207 0.000 1.025 140 R CA -2.301 54.043 56.100 0.406 0.000 0.982 140 R CB 2.408 32.852 30.300 0.240 0.000 1.185 140 R HN -0.445 7.828 8.270 0.296 0.175 0.484 141 L N 1.372 122.630 121.223 0.059 0.000 2.562 141 L HA -0.096 4.229 4.340 -0.223 -0.119 0.271 141 L C -0.548 176.281 176.870 -0.068 0.000 1.167 141 L CA 1.027 55.753 54.840 -0.190 0.000 0.917 141 L CB 0.633 42.412 42.059 -0.468 0.000 1.187 141 L HN 0.455 8.790 8.230 0.176 0.000 0.482 142 E N 6.252 126.415 120.200 -0.061 0.000 2.022 142 E HA -0.079 4.260 4.350 -0.017 0.000 0.190 142 E C -0.526 176.007 176.600 -0.112 0.000 0.973 142 E CA 1.780 58.144 56.400 -0.060 0.000 0.816 142 E CB 1.367 31.013 29.700 -0.090 0.000 0.781 142 E HN 0.271 8.491 8.360 -0.059 0.104 0.456 143 T N -1.103 113.370 114.554 -0.136 0.000 2.928 143 T HA 0.213 4.285 4.350 -0.464 0.000 0.296 143 T C -1.872 172.800 174.700 -0.047 0.000 1.000 143 T CA -0.360 61.580 62.100 -0.267 0.000 0.989 143 T CB 2.457 71.146 68.868 -0.298 0.000 1.005 143 T HN -0.812 7.371 8.240 -0.095 0.000 0.442 144 L N 5.975 127.276 121.223 0.129 0.000 2.418 144 L HA -0.048 4.454 4.340 0.270 0.000 0.274 144 L C -1.424 175.614 176.870 0.280 0.000 1.135 144 L CA 0.133 55.146 54.840 0.289 0.000 0.870 144 L CB 0.683 42.939 42.059 0.329 0.000 1.154 144 L HN -0.092 8.267 8.230 0.216 0.000 0.462 145 I N 5.895 126.609 120.570 0.240 0.000 2.339 145 I HA -0.002 4.278 4.170 0.182 0.000 0.245 145 I C -0.046 176.176 176.117 0.174 0.000 1.096 145 I CA 2.328 63.743 61.300 0.191 0.000 1.408 145 I CB 1.042 39.142 38.000 0.168 0.000 1.092 145 I HN -0.124 8.255 8.210 0.283 0.000 0.423 146 L N -3.913 117.415 121.223 0.175 0.000 2.612 146 L HA 0.313 4.737 4.340 0.141 0.000 0.256 146 L C -3.029 173.935 176.870 0.156 0.000 0.949 146 L CA -0.367 54.562 54.840 0.148 0.000 0.867 146 L CB 4.693 46.826 42.059 0.123 0.000 1.417 146 L HN -0.504 7.846 8.230 0.201 0.000 0.414 147 L N 1.958 123.258 121.223 0.129 0.000 2.381 147 L HA 0.612 5.143 4.340 0.141 -0.105 0.268 147 L C -2.499 174.428 176.870 0.095 0.000 0.997 147 L CA -1.248 53.661 54.840 0.116 0.000 0.818 147 L CB 3.865 45.975 42.059 0.085 0.000 1.310 147 L HN 0.306 8.607 8.230 0.118 0.000 0.416 148 R N 3.807 124.363 120.500 0.093 0.000 2.628 148 R HA 0.353 4.708 4.340 0.024 0.000 0.288 148 R C -2.805 173.548 176.300 0.088 0.000 0.980 148 R CA -1.333 54.809 56.100 0.069 0.000 0.891 148 R CB 4.730 35.068 30.300 0.063 0.000 1.188 148 R HN 0.948 9.286 8.270 0.112 0.000 0.450 149 A N 5.997 128.817 122.820 -0.001 0.000 2.273 149 A HA 0.974 5.453 4.320 -0.076 -0.205 0.315 149 A C -2.051 175.519 177.584 -0.024 0.000 1.256 149 A CA -2.217 49.790 52.037 -0.050 0.000 0.851 149 A CB 2.293 21.237 19.000 -0.094 0.000 1.172 149 A HN 0.285 8.283 8.150 -0.075 0.107 0.508 150 F N -0.554 119.281 119.950 -0.193 0.000 2.643 150 F HA 0.807 5.290 4.527 -0.237 -0.098 0.314 150 F C -1.736 173.982 175.800 -0.137 0.000 1.096 150 F CA -2.536 55.344 58.000 -0.199 0.000 0.953 150 F CB 3.080 41.955 39.000 -0.209 0.000 1.345 150 F HN 0.065 8.172 8.300 -0.322 0.000 0.468 151 T N -4.101 110.427 114.554 -0.044 0.000 2.788 151 T HA 0.344 4.745 4.350 -0.173 -0.154 0.280 151 T C 1.443 176.083 174.700 -0.101 0.000 0.984 151 T CA -1.688 60.348 62.100 -0.106 0.000 0.972 151 T CB 2.194 71.037 68.868 -0.042 0.000 1.039 151 T HN 0.075 8.370 8.240 0.091 0.000 0.530 152 E N -0.468 119.672 120.200 -0.100 0.000 2.418 152 E HA -0.210 4.097 4.350 -0.072 0.000 0.197 152 E C 1.412 178.020 176.600 0.012 0.000 1.026 152 E CA 1.794 58.160 56.400 -0.056 0.000 0.862 152 E CB -0.814 28.847 29.700 -0.066 0.000 0.799 152 E HN 0.152 8.448 8.360 -0.107 0.000 0.518 153 E N -2.810 117.402 120.200 0.019 0.000 2.152 153 E HA -0.149 4.215 4.350 0.023 0.000 0.192 153 E C 0.757 177.399 176.600 0.070 0.000 0.983 153 E CA 0.098 56.518 56.400 0.032 0.000 0.818 153 E CB -0.271 29.439 29.700 0.015 0.000 0.758 153 E HN 0.284 8.598 8.360 -0.001 0.045 0.467 154 G N -3.026 105.866 108.800 0.153 0.000 2.184 154 G HA2 -0.269 4.028 3.960 0.489 0.000 0.206 154 G HA3 -0.269 3.746 3.960 0.092 0.000 0.206 154 G C -1.050 173.910 174.900 0.100 0.000 0.995 154 G CA -0.358 44.868 45.100 0.210 0.000 0.651 154 G HN -0.407 7.812 8.290 0.158 0.166 0.511 155 A N 1.164 124.025 122.820 0.068 0.000 2.404 155 A HA 0.168 4.462 4.320 -0.044 0.000 0.273 155 A C -0.710 176.841 177.584 -0.054 0.000 1.144 155 A CA -0.748 51.280 52.037 -0.016 0.000 0.806 155 A CB 0.749 19.735 19.000 -0.023 0.000 1.080 155 A HN -0.613 7.527 8.150 0.077 0.057 0.509 156 I N 4.961 125.406 120.570 -0.209 0.000 2.389 156 I HA -0.149 3.971 4.170 -0.260 -0.105 0.295 156 I C 0.056 175.837 176.117 -0.560 0.000 1.117 156 I CA 0.586 61.598 61.300 -0.481 0.000 1.317 156 I CB -0.987 36.415 38.000 -0.997 0.000 1.431 156 I HN 0.421 8.512 8.210 -0.199 0.000 0.521 157 V N 0.997 120.697 119.914 -0.357 0.000 3.650 157 V HA 0.280 4.306 4.120 -0.157 0.000 0.271 157 V C -1.153 174.824 176.094 -0.196 0.000 1.281 157 V CA -0.946 61.225 62.300 -0.215 0.000 1.120 157 V CB 1.092 32.846 31.823 -0.115 0.000 0.856 157 V HN -0.296 7.740 8.190 -0.257 0.000 0.443 158 G N -2.993 105.592 108.800 -0.359 0.000 2.559 158 G HA2 0.280 4.255 3.960 0.025 0.000 0.291 158 G HA3 0.280 4.199 3.960 -0.070 0.000 0.291 158 G C -3.169 171.605 174.900 -0.209 0.000 1.424 158 G CA 0.282 45.284 45.100 -0.162 0.000 0.786 158 G HN -0.593 7.337 8.290 -0.513 0.052 0.485 159 E N -1.396 118.831 120.200 0.046 0.000 2.401 159 E HA 0.249 4.618 4.350 0.032 0.000 0.280 159 E C -2.626 174.046 176.600 0.120 0.000 1.039 159 E CA -0.632 55.831 56.400 0.105 0.000 0.814 159 E CB 4.316 34.203 29.700 0.313 0.000 1.275 159 E HN -0.293 8.140 8.360 0.123 0.000 0.448 160 I N 3.364 123.992 120.570 0.097 0.000 2.437 160 I HA 0.379 4.774 4.170 0.073 -0.181 0.279 160 I C -1.408 174.760 176.117 0.085 0.000 1.028 160 I CA -1.113 60.231 61.300 0.074 0.000 1.142 160 I CB 1.966 39.990 38.000 0.039 0.000 1.266 160 I HN 0.440 8.587 8.210 0.092 0.118 0.461 161 S N 8.427 124.182 115.700 0.092 0.000 2.399 161 S HA 0.465 5.002 4.470 0.110 0.000 0.301 161 S C -2.280 172.359 174.600 0.065 0.000 1.093 161 S CA -2.437 55.821 58.200 0.096 0.000 1.077 161 S CB -0.163 63.101 63.200 0.107 0.000 0.980 161 S HN -0.030 8.335 8.310 0.091 0.000 0.494 162 P HA -0.068 4.456 4.420 -0.037 -0.126 0.265 162 P C -0.748 176.625 177.300 0.122 0.000 1.222 162 P CA -0.240 62.897 63.100 0.061 0.000 0.767 162 P CB 0.192 31.985 31.700 0.156 0.000 0.801 163 L N 5.946 127.252 121.223 0.139 0.000 2.584 163 L HA -0.012 4.422 4.340 0.156 0.000 0.272 163 L C 0.371 177.381 176.870 0.233 0.000 1.195 163 L CA -0.577 54.393 54.840 0.216 0.000 0.920 163 L CB -0.811 41.465 42.059 0.361 0.000 1.173 163 L HN 0.046 8.324 8.230 0.081 0.000 0.489 164 P HA -0.057 4.434 4.420 0.119 0.000 0.223 164 P C -0.279 177.048 177.300 0.044 0.000 1.151 164 P CA 1.447 64.605 63.100 0.096 0.000 0.787 164 P CB 0.201 31.937 31.700 0.060 0.000 0.788 165 S N -3.511 112.176 115.700 -0.021 0.000 2.603 165 S HA -0.101 4.266 4.470 -0.172 0.000 0.229 165 S C -0.559 173.762 174.600 -0.466 0.000 0.972 165 S CA 1.211 59.267 58.200 -0.240 0.000 0.935 165 S CB 0.034 63.034 63.200 -0.334 0.000 0.769 165 S HN -0.022 8.273 8.310 0.033 0.035 0.536 166 F N 2.021 122.015 119.950 0.072 0.000 2.453 166 F HA 0.436 5.011 4.527 0.079 0.000 0.358 166 F C -1.957 173.931 175.800 0.148 0.000 1.129 166 F CA -3.184 54.877 58.000 0.101 0.000 1.200 166 F CB 0.551 39.612 39.000 0.103 0.000 1.431 166 F HN -0.457 7.750 8.300 0.176 0.198 0.503 167 P HA 0.144 4.643 4.420 0.132 0.000 0.251 167 P C -0.295 177.039 177.300 0.057 0.000 1.223 167 P CA 0.256 63.425 63.100 0.115 0.000 0.796 167 P CB 0.558 32.293 31.700 0.058 0.000 1.068 168 G N 1.583 110.449 108.800 0.110 0.000 4.928 168 G HA2 0.127 4.080 3.960 -0.012 0.000 0.321 168 G HA3 0.127 4.131 3.960 0.073 0.000 0.321 168 G C -1.282 173.685 174.900 0.112 0.000 1.455 168 G CA -0.200 44.936 45.100 0.060 0.000 1.081 168 G HN -0.000 8.338 8.290 0.194 0.068 0.569 169 H N 1.016 120.136 119.070 0.082 0.000 2.567 169 H HA 0.224 4.807 4.556 0.046 0.000 0.345 169 H C -1.649 173.695 175.328 0.027 0.000 1.169 169 H CA -1.852 54.226 56.048 0.049 0.000 1.227 169 H CB 2.525 32.307 29.762 0.034 0.000 1.607 169 H HN -0.659 7.489 8.280 -0.219 0.000 0.534 170 T N -0.409 114.249 114.554 0.173 0.000 2.944 170 T HA 0.330 4.702 4.350 0.036 0.000 0.284 170 T C 0.544 175.317 174.700 0.122 0.000 1.010 170 T CA -1.390 60.764 62.100 0.090 0.000 1.025 170 T CB 2.209 71.113 68.868 0.060 0.000 1.079 170 T HN -0.263 8.315 8.240 0.199 -0.218 0.516 171 I N 3.036 123.640 120.570 0.057 0.000 2.423 171 I HA -0.501 3.680 4.170 0.019 0.000 0.254 171 I C 0.876 177.012 176.117 0.032 0.000 1.151 171 I CA 3.446 64.764 61.300 0.030 0.000 1.421 171 I CB 0.192 38.202 38.000 0.016 0.000 1.079 171 I HN 0.711 8.944 8.210 0.038 0.000 0.431 172 E N -1.673 118.545 120.200 0.031 0.000 2.097 172 E HA -0.447 3.906 4.350 0.004 0.000 0.196 172 E C 1.947 178.551 176.600 0.008 0.000 1.000 172 E CA 3.358 59.766 56.400 0.013 0.000 0.804 172 E CB -0.866 28.839 29.700 0.009 0.000 0.740 172 E HN 0.375 8.730 8.360 0.036 0.027 0.454 173 D N -0.443 119.967 120.400 0.017 0.000 2.117 173 D HA -0.218 4.404 4.640 -0.031 0.000 0.198 173 D C 2.136 178.422 176.300 -0.022 0.000 0.982 173 D CA 3.451 57.440 54.000 -0.018 0.000 0.828 173 D CB -0.355 40.420 40.800 -0.042 0.000 0.967 173 D HN -0.579 7.817 8.370 0.043 0.000 0.464 174 V N -0.371 119.545 119.914 0.003 0.000 2.307 174 V HA -0.537 3.565 4.120 -0.030 0.000 0.245 174 V C 1.464 177.584 176.094 0.044 0.000 1.045 174 V CA 4.742 67.042 62.300 0.000 0.000 1.024 174 V CB -0.189 31.628 31.823 -0.009 0.000 0.651 174 V HN -0.727 7.392 8.190 0.035 0.092 0.449 175 K N -1.586 118.852 120.400 0.063 0.000 2.103 175 K HA -0.421 4.043 4.320 0.240 0.000 0.207 175 K C 1.774 178.460 176.600 0.143 0.000 1.048 175 K CA 3.823 60.190 56.287 0.134 0.000 0.930 175 K CB -0.548 31.984 32.500 0.053 0.000 0.716 175 K HN -0.121 8.151 8.250 0.037 0.000 0.444 176 N N -0.272 118.462 118.700 0.058 0.000 2.171 176 N HA -0.208 4.552 4.740 0.033 0.000 0.184 176 N C 1.693 177.248 175.510 0.075 0.000 1.021 176 N CA 3.200 56.276 53.050 0.043 0.000 0.854 176 N CB -0.550 37.936 38.487 -0.001 0.000 0.994 176 N HN -0.674 7.707 8.380 0.030 0.017 0.426 177 A N 0.511 123.361 122.820 0.050 0.000 1.908 177 A HA -0.334 3.998 4.320 0.021 0.000 0.218 177 A C 1.728 179.353 177.584 0.068 0.000 1.181 177 A CA 3.102 55.159 52.037 0.034 0.000 0.627 177 A CB -0.533 18.462 19.000 -0.009 0.000 0.818 177 A HN -0.506 7.591 8.150 0.031 0.072 0.445 178 I N -3.388 117.249 120.570 0.112 0.000 2.208 178 I HA -0.553 3.627 4.170 0.017 0.000 0.245 178 I C 1.850 178.049 176.117 0.137 0.000 1.097 178 I CA 3.981 65.336 61.300 0.091 0.000 1.363 178 I CB -0.490 37.572 38.000 0.103 0.000 1.051 178 I HN 0.271 8.557 8.210 0.126 0.000 0.413 179 G N -1.992 107.020 108.800 0.354 0.000 2.511 179 G HA2 -0.174 4.081 3.960 0.492 0.000 0.217 179 G HA3 -0.174 4.051 3.960 0.442 0.000 0.217 179 G C 1.487 176.493 174.900 0.177 0.000 1.133 179 G CA 1.810 47.149 45.100 0.398 0.000 0.792 179 G HN -0.539 7.861 8.290 0.366 0.110 0.539 180 V N 3.439 123.419 119.914 0.109 0.000 2.379 180 V HA -0.295 3.860 4.120 0.058 0.000 0.245 180 V C 1.501 177.623 176.094 0.046 0.000 1.044 180 V CA 3.299 65.636 62.300 0.061 0.000 1.036 180 V CB -0.533 31.314 31.823 0.039 0.000 0.664 180 V HN -0.367 7.763 8.190 0.113 0.128 0.453 181 L N 0.982 122.228 121.223 0.038 0.000 2.012 181 L HA -0.352 4.000 4.340 0.020 0.000 0.210 181 L C 1.858 178.729 176.870 0.000 0.000 1.073 181 L CA 3.227 58.076 54.840 0.015 0.000 0.748 181 L CB -0.353 41.706 42.059 0.000 0.000 0.891 181 L HN -0.442 7.816 8.230 0.046 0.000 0.431 182 I N -2.362 118.206 120.570 -0.002 0.000 2.226 182 I HA -0.557 3.583 4.170 -0.050 0.000 0.245 182 I C 1.782 177.912 176.117 0.023 0.000 1.100 182 I CA 4.196 65.488 61.300 -0.014 0.000 1.374 182 I CB -0.462 37.524 38.000 -0.023 0.000 1.057 182 I HN 0.181 8.398 8.210 0.010 0.000 0.413 183 G N -1.747 107.084 108.800 0.052 0.000 2.442 183 G HA2 -0.353 3.638 3.960 0.051 0.000 0.219 183 G HA3 -0.353 3.638 3.960 0.051 0.000 0.219 183 G C 1.215 176.131 174.900 0.027 0.000 1.141 183 G CA 2.320 47.448 45.100 0.046 0.000 0.763 183 G HN -0.001 8.217 8.290 0.071 0.115 0.554 184 G N 1.111 109.924 108.800 0.022 0.000 2.402 184 G HA2 -0.234 3.737 3.960 0.018 0.000 0.216 184 G HA3 -0.234 3.737 3.960 0.018 0.000 0.216 184 G C 1.265 176.170 174.900 0.007 0.000 1.162 184 G CA 1.357 46.467 45.100 0.016 0.000 0.777 184 G HN -0.410 7.895 8.290 0.025 0.000 0.539 185 L N 0.774 121.995 121.223 -0.003 0.000 2.131 185 L HA -0.388 3.942 4.340 -0.017 0.000 0.210 185 L C 2.169 179.032 176.870 -0.011 0.000 1.092 185 L CA 2.574 57.405 54.840 -0.016 0.000 0.759 185 L CB -0.418 41.618 42.059 -0.038 0.000 0.903 185 L HN -0.411 7.743 8.230 -0.002 0.075 0.435 186 E N -1.647 118.553 120.200 -0.001 0.000 2.072 186 E HA -0.243 4.106 4.350 -0.001 0.000 0.191 186 E C 3.288 179.891 176.600 0.005 0.000 0.985 186 E CA 2.598 59.001 56.400 0.005 0.000 0.801 186 E CB -0.735 28.976 29.700 0.019 0.000 0.750 186 E HN 0.071 8.312 8.360 0.005 0.121 0.452 187 R N -1.078 119.427 120.500 0.008 0.000 2.096 187 R HA -0.297 4.048 4.340 0.009 0.000 0.235 187 R C 2.018 178.321 176.300 0.005 0.000 1.127 187 R CA 3.172 59.277 56.100 0.008 0.000 0.968 187 R CB -0.137 30.170 30.300 0.011 0.000 0.861 187 R HN -0.436 7.840 8.270 0.010 0.000 0.440 188 N N -4.932 113.770 118.700 0.002 0.000 2.512 188 N HA -0.171 4.571 4.740 0.003 0.000 0.183 188 N C -0.771 174.737 175.510 -0.004 0.000 1.073 188 N CA 0.423 53.473 53.050 -0.000 0.000 0.911 188 N CB 0.310 38.795 38.487 -0.003 0.000 0.964 188 N HN -0.651 7.713 8.380 0.002 0.016 0.447 189 D N -2.621 117.776 120.400 -0.005 0.000 2.990 189 D HA -0.376 4.326 4.640 -0.006 -0.065 0.245 189 D C -1.490 174.802 176.300 -0.013 0.000 1.120 189 D CA 1.298 55.294 54.000 -0.007 0.000 0.838 189 D CB -1.206 39.592 40.800 -0.004 0.000 1.000 189 D HN -0.404 7.772 8.370 -0.003 0.192 0.420 190 N N 0.225 118.913 118.700 -0.020 0.000 2.717 190 N HA 0.694 5.417 4.740 -0.028 0.000 0.314 190 N C 0.163 175.654 175.510 -0.032 0.000 1.324 190 N CA -0.361 52.672 53.050 -0.030 0.000 0.902 190 N CB 2.497 40.960 38.487 -0.041 0.000 1.126 190 N HN -0.457 7.912 8.380 -0.018 0.000 0.579 191 T N 1.512 116.040 114.554 -0.044 0.000 2.963 191 T HA 0.270 4.598 4.350 -0.038 0.000 0.328 191 T C -1.934 172.725 174.700 -0.069 0.000 1.048 191 T CA 0.094 62.166 62.100 -0.047 0.000 1.033 191 T CB 0.949 69.792 68.868 -0.041 0.000 1.010 191 T HN 0.423 8.633 8.240 -0.051 0.000 0.469 192 V N 2.959 122.828 119.914 -0.075 0.000 2.769 192 V HA 1.031 5.292 4.120 -0.126 -0.217 0.312 192 V C -1.450 174.573 176.094 -0.119 0.000 1.058 192 V CA -3.499 58.736 62.300 -0.110 0.000 0.952 192 V CB 2.813 34.565 31.823 -0.118 0.000 1.019 192 V HN 0.171 8.326 8.190 -0.059 0.000 0.445 193 R N 4.162 124.569 120.500 -0.156 0.000 2.673 193 R HA 0.397 4.645 4.340 -0.153 0.000 0.281 193 R C -2.346 173.817 176.300 -0.228 0.000 0.991 193 R CA -1.779 54.222 56.100 -0.165 0.000 0.896 193 R CB 3.444 33.669 30.300 -0.125 0.000 1.201 193 R HN 0.161 8.326 8.270 -0.174 0.000 0.457 194 V N 4.999 124.739 119.914 -0.289 0.000 2.686 194 V HA -0.005 3.909 4.120 -0.344 0.000 0.295 194 V C -0.437 175.538 176.094 -0.198 0.000 1.057 194 V CA -1.038 61.049 62.300 -0.355 0.000 1.012 194 V CB 0.693 32.110 31.823 -0.676 0.000 1.006 194 V HN 0.146 8.175 8.190 -0.268 0.000 0.477 195 S N 3.973 119.594 115.700 -0.133 0.000 2.558 195 S HA -0.184 4.253 4.470 -0.055 0.000 0.288 195 S C 1.712 176.315 174.600 0.005 0.000 1.318 195 S CA 0.387 58.564 58.200 -0.039 0.000 1.056 195 S CB 0.975 64.195 63.200 0.033 0.000 0.853 195 S HN -0.000 8.221 8.310 -0.147 0.000 0.505 196 K N 6.377 126.789 120.400 0.020 0.000 2.127 196 K HA -0.377 3.953 4.320 0.018 0.000 0.208 196 K C 1.765 178.417 176.600 0.086 0.000 1.047 196 K CA 2.991 59.300 56.287 0.036 0.000 0.927 196 K CB -0.740 31.777 32.500 0.028 0.000 0.716 196 K HN 0.755 9.009 8.250 0.006 0.000 0.450 197 T N -1.142 113.519 114.554 0.178 0.000 2.668 197 T HA -0.260 4.270 4.350 0.300 0.000 0.262 197 T C 1.473 176.466 174.700 0.488 0.000 1.045 197 T CA 2.992 65.326 62.100 0.391 0.000 1.152 197 T CB -0.510 68.666 68.868 0.514 0.000 0.864 197 T HN -0.635 7.673 8.240 0.157 0.026 0.419 198 L N 1.359 122.786 121.223 0.341 0.000 2.131 198 L HA -0.331 4.163 4.340 0.257 0.000 0.210 198 L C 2.166 179.163 176.870 0.211 0.000 1.092 198 L CA 2.906 57.884 54.840 0.230 0.000 0.759 198 L CB -0.786 41.321 42.059 0.079 0.000 0.903 198 L HN -0.212 8.175 8.230 0.262 0.000 0.435 199 Q N -0.989 118.899 119.800 0.146 0.000 2.020 199 Q HA -0.380 4.149 4.340 0.315 0.000 0.202 199 Q C 2.679 178.777 176.000 0.162 0.000 0.982 199 Q CA 3.734 59.646 55.803 0.182 0.000 0.838 199 Q CB -0.164 28.632 28.738 0.096 0.000 0.899 199 Q HN 0.191 8.502 8.270 0.104 0.022 0.423 200 R N -2.310 118.224 120.500 0.056 0.000 2.200 200 R HA -0.106 4.225 4.340 -0.015 0.000 0.208 200 R C 1.886 178.122 176.300 -0.106 0.000 1.033 200 R CA 1.673 57.733 56.100 -0.067 0.000 1.000 200 R CB -0.552 29.638 30.300 -0.184 0.000 0.906 200 R HN -0.685 7.616 8.270 0.052 0.000 0.462 201 F N -1.219 118.790 119.950 0.098 0.000 2.148 201 F HA -0.024 4.549 4.527 0.076 0.000 0.285 201 F C 0.802 176.621 175.800 0.031 0.000 1.092 201 F CA 2.322 60.361 58.000 0.065 0.000 1.218 201 F CB 0.882 39.912 39.000 0.051 0.000 1.059 201 F HN -0.426 7.991 8.300 0.195 0.000 0.490 202 A N -3.168 119.791 122.820 0.232 0.000 1.993 202 A HA 0.039 4.421 4.320 0.104 0.000 0.202 202 A C 0.297 177.987 177.584 0.176 0.000 1.461 202 A CA 0.530 52.654 52.037 0.145 0.000 0.824 202 A CB 0.833 19.876 19.000 0.071 0.000 1.024 202 A HN -0.343 7.967 8.150 0.267 0.000 0.507 203 W N 0.115 121.423 121.300 0.013 0.000 2.316 203 W HA -0.361 4.296 4.660 -0.004 0.000 0.324 203 W C 1.411 177.931 176.519 0.002 0.000 1.196 203 W CA 2.958 60.305 57.345 0.004 0.000 1.232 203 W CB 0.791 30.255 29.460 0.007 0.000 1.191 203 W HN 0.050 8.460 8.180 0.385 0.000 0.453 204 G N -1.755 107.141 108.800 0.160 0.000 2.651 204 G HA2 -0.517 3.524 3.960 0.086 0.000 0.315 204 G HA3 -0.517 3.456 3.960 0.021 0.000 0.315 204 G C -0.104 174.735 174.900 -0.102 0.000 1.258 204 G CA 1.344 46.463 45.100 0.031 0.000 1.002 204 G HN -0.701 7.819 8.290 0.383 0.000 0.551 205 S N 2.993 118.632 115.700 -0.101 0.000 2.387 205 S HA 0.009 4.413 4.470 -0.109 0.000 0.226 205 S C 0.616 175.094 174.600 -0.204 0.000 1.026 205 S CA 1.884 60.011 58.200 -0.123 0.000 0.972 205 S CB 0.401 63.554 63.200 -0.078 0.000 0.814 205 S HN 0.039 8.310 8.310 -0.065 0.000 0.477 206 S N 1.967 117.533 115.700 -0.223 0.000 3.869 206 S HA 0.069 4.401 4.470 -0.229 0.000 0.241 206 S C -1.523 172.778 174.600 -0.499 0.000 1.363 206 S CA -1.446 56.596 58.200 -0.264 0.000 0.894 206 S CB -1.470 61.632 63.200 -0.164 0.000 1.519 206 S HN -0.473 7.734 8.310 -0.172 0.000 0.470 207 N N 1.609 119.908 118.700 -0.667 0.000 2.362 207 N HA 0.099 3.683 4.740 -1.928 0.000 0.298 207 N C -0.548 174.538 175.510 -0.706 0.000 1.048 207 N CA -0.690 51.606 53.050 -1.257 0.000 0.858 207 N CB 1.864 39.550 38.487 -1.336 0.000 1.218 207 N HN -0.622 7.442 8.380 -0.468 0.036 0.488 208 E N 0.822 120.626 120.200 -0.659 0.000 2.354 208 E HA -0.079 4.176 4.350 -0.158 0.000 0.269 208 E C -1.013 175.583 176.600 -0.006 0.000 1.036 208 E CA 0.106 56.402 56.400 -0.172 0.000 0.876 208 E CB 0.920 30.623 29.700 0.005 0.000 1.009 208 E HN 0.324 8.018 8.360 -1.110 0.000 0.416 209 N N 1.046 119.750 118.700 0.006 0.000 2.331 209 N HA 0.019 4.816 4.740 0.095 0.000 0.280 209 N C -1.344 174.184 175.510 0.030 0.000 1.155 209 N CA 0.093 53.168 53.050 0.042 0.000 0.822 209 N CB 1.350 39.845 38.487 0.013 0.000 1.619 209 N HN 0.000 8.368 8.380 -0.021 0.000 0.476 210 G N 0.822 109.645 108.800 0.038 0.000 2.379 210 G HA2 -0.187 3.785 3.960 0.020 0.000 0.609 210 G HA3 -0.187 3.784 3.960 0.019 0.000 0.609 210 G C -2.543 172.374 174.900 0.028 0.000 1.484 210 G CA -0.172 44.943 45.100 0.025 0.000 0.921 210 G HN 0.040 8.361 8.290 0.051 0.000 0.658 211 R N -0.405 120.107 120.500 0.020 0.000 2.631 211 R HA 0.520 4.872 4.340 0.020 0.000 0.289 211 R C -2.609 173.699 176.300 0.013 0.000 1.303 211 R CA -2.736 53.374 56.100 0.018 0.000 0.989 211 R CB 0.256 30.566 30.300 0.017 0.000 1.208 211 R HN -0.085 8.195 8.270 0.016 0.000 0.461 212 P HA 0.283 4.708 4.420 0.008 0.000 0.264 212 P C -2.108 175.198 177.300 0.009 0.000 1.229 212 P CA -1.292 61.814 63.100 0.009 0.000 0.780 212 P CB -0.467 31.239 31.700 0.010 0.000 0.808 213 P HA -0.018 4.406 4.420 0.007 0.000 0.267 213 P C -0.745 176.559 177.300 0.007 0.000 1.205 213 P CA -0.156 62.948 63.100 0.007 0.000 0.765 213 P CB 0.578 32.281 31.700 0.006 0.000 0.828 214 L N 3.608 124.835 121.223 0.007 0.000 2.678 214 L HA -0.017 4.328 4.340 0.009 0.000 0.276 214 L C 0.631 177.505 176.870 0.007 0.000 1.142 214 L CA 0.271 55.116 54.840 0.008 0.000 0.961 214 L CB -1.322 40.742 42.059 0.008 0.000 1.291 214 L HN 0.063 8.297 8.230 0.007 0.000 0.476 215 T N 3.052 117.610 114.554 0.007 0.000 2.860 215 T HA 0.042 4.395 4.350 0.006 0.000 0.299 215 T C -0.463 174.241 174.700 0.006 0.000 1.045 215 T CA -0.693 61.411 62.100 0.006 0.000 1.071 215 T CB 0.828 69.699 68.868 0.006 0.000 0.985 215 T HN 0.104 8.348 8.240 0.007 0.000 0.537 216 L N -0.870 120.357 121.223 0.006 0.000 2.331 216 L HA 0.605 4.949 4.340 0.007 0.000 0.268 216 L C -0.426 176.447 176.870 0.005 0.000 1.015 216 L CA -1.159 53.685 54.840 0.006 0.000 0.807 216 L CB 0.801 42.863 42.059 0.005 0.000 1.293 216 L HN 0.468 8.701 8.230 0.005 0.000 0.451 217 E N 0.000 120.203 120.200 0.006 0.000 2.725 217 E HA 0.000 4.353 4.350 0.005 0.000 0.291 217 E CA 0.000 56.403 56.400 0.005 0.000 0.976 217 E CB 0.000 29.703 29.700 0.006 0.000 0.812 217 E HN 0.000 8.364 8.360 0.006 0.000 0.440