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 2wo8_1_B DATA FIRST_RESID 105 DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT DATA SEQUENCE GMADILVVFA RGAHGDFHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT DATA SEQUENCE THSGGTNLFL TAVHEIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD DATA SEQUENCE IRGIQSLYGD PKE 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 105 M HA 0.000 4.480 4.480 0.000 0.000 0.227 105 M C 0.000 176.258 176.300 -0.070 0.000 1.140 105 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 105 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 106 G N 1.392 110.146 108.800 -0.076 0.000 2.529 106 G HA2 0.599 4.463 3.960 -0.159 0.000 0.277 106 G HA3 0.599 4.463 3.960 -0.159 0.000 0.277 106 G C -2.510 172.327 174.900 -0.105 0.000 1.383 106 G CA -0.849 44.200 45.100 -0.085 0.000 1.050 106 G HN 0.672 8.962 8.290 0.000 0.000 0.526 107 P HA 0.347 4.767 4.420 0.000 0.000 0.272 107 P C -0.290 176.903 177.300 -0.177 0.000 1.230 107 P CA -0.143 62.867 63.100 -0.150 0.000 0.788 107 P CB 1.313 32.908 31.700 -0.176 0.000 0.949 108 V N -2.817 116.989 119.914 -0.180 0.000 3.159 108 V HA 0.531 4.556 4.120 -0.159 0.000 0.308 108 V C -1.180 174.873 176.094 -0.069 0.000 1.190 108 V CA -1.371 60.853 62.300 -0.127 0.000 1.037 108 V CB 1.467 33.176 31.823 -0.190 0.000 1.060 108 V HN 0.409 8.599 8.190 0.000 0.000 0.437 109 W N 1.269 122.755 121.300 0.310 0.000 2.368 109 W HA 0.565 5.118 4.660 -0.178 0.000 0.316 109 W C 1.522 178.198 176.519 0.263 0.000 1.375 109 W CA -0.119 57.385 57.345 0.265 0.000 1.261 109 W CB 0.699 30.316 29.460 0.262 0.000 1.298 109 W HN 0.587 8.767 8.180 0.000 0.000 0.539 110 R N 1.788 122.496 120.500 0.347 0.000 2.193 110 R HA -0.044 4.200 4.340 -0.159 0.000 0.213 110 R C 0.499 176.901 176.300 0.170 0.000 1.055 110 R CA 0.686 56.911 56.100 0.210 0.000 0.995 110 R CB -0.004 30.362 30.300 0.110 0.000 0.893 110 R HN 0.380 8.650 8.270 0.000 0.000 0.459 111 K N -0.745 119.803 120.400 0.246 0.000 2.156 111 K HA 0.205 4.430 4.320 -0.159 0.000 0.254 111 K C -0.379 176.356 176.600 0.225 0.000 0.950 111 K CA -0.570 55.799 56.287 0.136 0.000 0.849 111 K CB 1.357 33.941 32.500 0.140 0.000 1.100 111 K HN 0.082 8.332 8.250 0.000 0.000 0.434 112 H N -0.078 119.035 119.070 0.072 0.000 2.548 112 H HA -0.010 4.451 4.556 -0.158 0.000 0.265 112 H C -0.618 174.643 175.328 -0.112 0.000 0.969 112 H CA -0.138 55.896 56.048 -0.024 0.000 1.155 112 H CB 0.243 30.002 29.762 -0.005 0.000 1.394 112 H HN 0.502 8.782 8.280 0.000 0.000 0.570 113 Y N 1.743 122.003 120.300 -0.068 0.000 2.385 113 Y HA 0.346 4.807 4.550 -0.150 0.000 0.341 113 Y C -0.839 174.941 175.900 -0.200 0.000 0.965 113 Y CA -0.791 57.218 58.100 -0.152 0.000 1.180 113 Y CB 0.098 38.503 38.460 -0.091 0.000 1.139 113 Y HN -0.046 8.234 8.280 0.000 0.000 0.502 114 I N 5.194 125.445 120.570 -0.532 0.000 2.569 114 I HA 0.395 4.469 4.170 -0.159 0.000 0.296 114 I C -0.267 175.602 176.117 -0.413 0.000 1.028 114 I CA -0.829 60.191 61.300 -0.465 0.000 1.082 114 I CB 2.414 40.067 38.000 -0.580 0.000 1.264 114 I HN 0.564 8.774 8.210 0.000 0.000 0.429 115 T N 1.885 116.273 114.554 -0.276 0.000 2.925 115 T HA 0.685 4.939 4.350 -0.159 0.000 0.285 115 T C -0.801 173.830 174.700 -0.115 0.000 1.021 115 T CA -0.607 61.362 62.100 -0.218 0.000 1.042 115 T CB 1.655 70.437 68.868 -0.143 0.000 1.037 115 T HN 0.530 8.770 8.240 0.000 0.000 0.481 116 Y N -0.505 119.649 120.300 -0.243 0.000 2.581 116 Y HA 0.844 5.335 4.550 -0.099 0.000 0.345 116 Y C -0.696 175.167 175.900 -0.062 0.000 1.036 116 Y CA -1.568 56.441 58.100 -0.153 0.000 1.042 116 Y CB 1.838 40.147 38.460 -0.252 0.000 1.289 116 Y HN 0.994 9.274 8.280 0.000 0.000 0.471 117 R N 2.870 123.426 120.500 0.093 0.000 2.548 117 R HA 0.589 4.833 4.340 -0.159 0.000 0.280 117 R C -2.156 174.215 176.300 0.117 0.000 1.061 117 R CA -0.717 55.393 56.100 0.017 0.000 0.915 117 R CB 1.607 31.913 30.300 0.009 0.000 1.210 117 R HN 0.935 9.205 8.270 0.000 0.000 0.442 118 I N 4.450 125.060 120.570 0.066 0.000 2.301 118 I HA 0.080 4.155 4.170 -0.159 0.000 0.292 118 I C 1.128 177.218 176.117 -0.046 0.000 1.046 118 I CA -0.299 60.984 61.300 -0.028 0.000 1.282 118 I CB 1.279 39.167 38.000 -0.186 0.000 1.409 118 I HN 0.751 8.961 8.210 0.000 0.000 0.484 119 N N 5.496 124.188 118.700 -0.012 0.000 2.120 119 N HA -0.142 4.503 4.740 -0.159 0.000 0.188 119 N C 0.197 175.725 175.510 0.030 0.000 1.024 119 N CA 1.272 54.336 53.050 0.024 0.000 0.852 119 N CB 0.279 38.788 38.487 0.036 0.000 1.003 119 N HN 0.810 9.190 8.380 0.000 0.000 0.424 120 N N -2.428 116.267 118.700 -0.008 0.000 3.020 120 N HA 0.076 4.721 4.740 -0.159 0.000 0.248 120 N C -1.908 173.583 175.510 -0.032 0.000 1.480 120 N CA -0.586 52.505 53.050 0.068 0.000 0.874 120 N CB 0.475 39.030 38.487 0.112 0.000 1.433 120 N HN -0.050 8.330 8.380 0.000 0.000 0.530 121 Y N -0.259 120.056 120.300 0.025 0.000 2.364 121 Y HA 0.369 4.831 4.550 -0.146 0.000 0.340 121 Y C 0.895 176.540 175.900 -0.425 0.000 0.975 121 Y CA -0.563 57.438 58.100 -0.166 0.000 1.089 121 Y CB 2.008 40.396 38.460 -0.120 0.000 1.192 121 Y HN 0.603 8.883 8.280 0.000 0.000 0.454 122 T N 5.225 119.196 114.554 -0.971 0.000 2.928 122 T HA 0.058 4.313 4.350 -0.159 0.000 0.305 122 T C -1.408 173.114 174.700 -0.296 0.000 1.035 122 T CA -1.182 60.450 62.100 -0.780 0.000 1.145 122 T CB 0.610 68.798 68.868 -1.133 0.000 0.963 122 T HN 0.523 8.763 8.240 0.000 0.000 0.545 123 P HA 0.075 4.495 4.420 0.000 0.000 0.237 123 P C 0.542 177.815 177.300 -0.044 0.000 1.178 123 P CA 0.385 63.451 63.100 -0.057 0.000 0.766 123 P CB 0.266 31.962 31.700 -0.006 0.000 0.876 124 D N -0.264 120.091 120.400 -0.075 0.000 2.219 124 D HA -0.003 4.541 4.640 -0.159 0.000 0.205 124 D C 1.131 177.352 176.300 -0.131 0.000 0.970 124 D CA 1.179 55.118 54.000 -0.100 0.000 0.851 124 D CB -0.055 40.583 40.800 -0.271 0.000 0.943 124 D HN 0.308 8.678 8.370 0.000 0.000 0.488 125 M N 0.034 119.561 119.600 -0.123 0.000 2.644 125 M HA 0.257 4.641 4.480 -0.159 0.000 0.304 125 M C -0.398 175.866 176.300 -0.059 0.000 1.215 125 M CA -0.947 54.302 55.300 -0.086 0.000 0.871 125 M CB 2.066 34.616 32.600 -0.082 0.000 1.740 125 M HN -0.353 7.937 8.290 0.000 0.000 0.464 126 N N 1.218 119.893 118.700 -0.041 0.000 2.454 126 N HA 0.099 4.744 4.740 -0.159 0.000 0.254 126 N C 0.589 176.070 175.510 -0.048 0.000 1.228 126 N CA 0.196 53.216 53.050 -0.049 0.000 0.900 126 N CB 0.864 39.329 38.487 -0.037 0.000 1.089 126 N HN 0.561 8.941 8.380 0.000 0.000 0.449 127 R N 1.130 121.554 120.500 -0.127 0.000 2.127 127 R HA -0.148 4.097 4.340 -0.159 0.000 0.238 127 R C 1.600 177.894 176.300 -0.010 0.000 1.134 127 R CA 1.067 57.047 56.100 -0.200 0.000 0.975 127 R CB 0.037 29.971 30.300 -0.611 0.000 0.865 127 R HN 0.684 8.954 8.270 0.000 0.000 0.447 128 E N 0.820 121.010 120.200 -0.016 0.000 2.208 128 E HA -0.178 4.076 4.350 -0.159 0.000 0.193 128 E C 0.704 177.358 176.600 0.090 0.000 0.988 128 E CA 1.170 57.593 56.400 0.039 0.000 0.828 128 E CB -0.091 29.610 29.700 0.000 0.000 0.763 128 E HN 0.240 8.600 8.360 0.000 0.000 0.478 129 D N 1.081 121.516 120.400 0.059 0.000 2.194 129 D HA -0.038 4.507 4.640 -0.159 0.000 0.204 129 D C 2.217 178.593 176.300 0.126 0.000 0.964 129 D CA 0.748 54.792 54.000 0.074 0.000 0.846 129 D CB 0.083 40.887 40.800 0.007 0.000 0.962 129 D HN 0.081 8.451 8.370 0.000 0.000 0.490 130 V N 1.596 121.585 119.914 0.125 0.000 2.270 130 V HA -0.208 3.817 4.120 -0.159 0.000 0.245 130 V C 1.895 178.091 176.094 0.171 0.000 1.043 130 V CA 1.650 64.029 62.300 0.132 0.000 1.014 130 V CB -0.431 31.510 31.823 0.197 0.000 0.645 130 V HN 0.035 8.225 8.190 0.000 0.000 0.447 131 D N -0.830 119.725 120.400 0.258 0.000 2.133 131 D HA -0.250 4.294 4.640 -0.159 0.000 0.192 131 D C 1.926 178.357 176.300 0.217 0.000 1.001 131 D CA 1.935 56.087 54.000 0.252 0.000 0.844 131 D CB -0.393 40.557 40.800 0.249 0.000 0.944 131 D HN 0.590 8.960 8.370 0.000 0.000 0.447 132 Y N 1.184 121.534 120.300 0.083 0.000 2.181 132 Y HA -0.141 4.322 4.550 -0.146 0.000 0.288 132 Y C 2.267 178.196 175.900 0.048 0.000 1.146 132 Y CA 1.743 59.875 58.100 0.053 0.000 1.164 132 Y CB -0.378 38.089 38.460 0.011 0.000 0.982 132 Y HN -0.042 8.238 8.280 0.000 0.000 0.515 133 A N 0.402 123.271 122.820 0.082 0.000 1.902 133 A HA -0.155 4.069 4.320 -0.159 0.000 0.217 133 A C 2.126 179.708 177.584 -0.003 0.000 1.181 133 A CA 1.869 53.935 52.037 0.049 0.000 0.623 133 A CB -0.895 18.171 19.000 0.109 0.000 0.818 133 A HN 0.480 8.630 8.150 0.000 0.000 0.443 134 I N -0.303 120.239 120.570 -0.047 0.000 2.179 134 I HA -0.190 3.884 4.170 -0.159 0.000 0.242 134 I C 2.524 178.596 176.117 -0.076 0.000 1.088 134 I CA 1.751 62.972 61.300 -0.131 0.000 1.357 134 I CB -1.348 36.613 38.000 -0.066 0.000 1.051 134 I HN 0.457 8.667 8.210 0.000 0.000 0.409 135 R N 1.243 121.770 120.500 0.044 0.000 2.083 135 R HA -0.191 4.054 4.340 -0.159 0.000 0.237 135 R C 2.245 178.548 176.300 0.005 0.000 1.137 135 R CA 1.489 57.653 56.100 0.107 0.000 0.951 135 R CB 0.015 30.379 30.300 0.107 0.000 0.851 135 R HN 0.191 8.461 8.270 0.000 0.000 0.434 136 K N 0.087 120.393 120.400 -0.157 0.000 2.147 136 K HA -0.085 4.139 4.320 -0.159 0.000 0.205 136 K C 1.970 178.640 176.600 0.115 0.000 1.049 136 K CA 1.257 57.474 56.287 -0.117 0.000 0.936 136 K CB -0.249 31.996 32.500 -0.424 0.000 0.722 136 K HN 0.302 8.552 8.250 0.000 0.000 0.446 137 A N 0.689 123.522 122.820 0.021 0.000 1.873 137 A HA -0.102 4.123 4.320 -0.159 0.000 0.215 137 A C 2.048 179.487 177.584 -0.243 0.000 1.186 137 A CA 1.066 52.958 52.037 -0.242 0.000 0.616 137 A CB -0.659 18.067 19.000 -0.457 0.000 0.823 137 A HN 0.153 8.303 8.150 0.000 0.000 0.442 138 F N 0.011 119.812 119.950 -0.248 0.000 2.134 138 F HA -0.192 4.381 4.527 0.078 0.000 0.299 138 F C 2.599 178.362 175.800 -0.060 0.000 1.097 138 F CA 1.773 59.556 58.000 -0.362 0.000 1.264 138 F CB -0.595 38.040 39.000 -0.608 0.000 1.001 138 F HN 0.328 8.628 8.300 0.000 0.000 0.479 139 Q N 0.303 120.207 119.800 0.173 0.000 2.152 139 Q HA -0.195 4.049 4.340 -0.159 0.000 0.206 139 Q C 2.247 178.302 176.000 0.091 0.000 0.985 139 Q CA 1.762 57.656 55.803 0.151 0.000 0.863 139 Q CB -0.212 28.576 28.738 0.082 0.000 0.904 139 Q HN 0.290 8.560 8.270 0.000 0.000 0.422 140 V N -0.541 119.365 119.914 -0.013 0.000 2.392 140 V HA -0.272 3.753 4.120 -0.159 0.000 0.249 140 V C 1.421 177.373 176.094 -0.236 0.000 1.059 140 V CA 2.048 64.244 62.300 -0.173 0.000 1.051 140 V CB -0.548 31.035 31.823 -0.399 0.000 0.658 140 V HN 0.522 8.712 8.190 0.000 0.000 0.455 141 W N -0.050 121.295 121.300 0.075 0.000 2.640 141 W HA -0.021 4.489 4.660 -0.249 0.000 0.268 141 W C 2.771 179.420 176.519 0.217 0.000 1.263 141 W CA 0.814 58.232 57.345 0.122 0.000 1.344 141 W CB -0.422 29.083 29.460 0.076 0.000 1.093 141 W HN 0.283 8.463 8.180 0.000 0.000 0.603 142 S N 0.116 116.115 115.700 0.498 0.000 2.423 142 S HA -0.153 4.221 4.470 -0.159 0.000 0.231 142 S C 1.479 176.176 174.600 0.161 0.000 1.014 142 S CA 1.063 59.457 58.200 0.322 0.000 0.965 142 S CB -0.622 62.769 63.200 0.319 0.000 0.785 142 S HN 0.201 8.511 8.310 0.000 0.000 0.495 143 N N 1.810 120.589 118.700 0.132 0.000 2.453 143 N HA -0.016 4.629 4.740 -0.159 0.000 0.183 143 N C 1.350 176.900 175.510 0.066 0.000 1.041 143 N CA 1.357 54.450 53.050 0.071 0.000 0.900 143 N CB 0.059 38.568 38.487 0.036 0.000 0.961 143 N HN 0.692 9.072 8.380 0.000 0.000 0.443 144 V N -3.693 116.284 119.914 0.105 0.000 3.252 144 V HA 0.361 4.385 4.120 -0.159 0.000 0.320 144 V C 0.328 176.504 176.094 0.136 0.000 1.459 144 V CA -0.115 62.251 62.300 0.110 0.000 1.095 144 V CB 0.023 31.912 31.823 0.109 0.000 0.997 144 V HN 0.135 8.325 8.190 0.000 0.000 0.469 145 T N -3.150 111.468 114.554 0.106 0.000 2.841 145 T HA 0.613 4.867 4.350 -0.159 0.000 0.296 145 T C -2.840 171.829 174.700 -0.052 0.000 1.166 145 T CA -1.182 60.941 62.100 0.038 0.000 1.007 145 T CB 1.969 70.816 68.868 -0.034 0.000 1.253 145 T HN -0.013 8.227 8.240 0.000 0.000 0.511 146 P HA 0.284 4.704 4.420 0.000 0.000 0.255 146 P C -0.040 177.089 177.300 -0.285 0.000 1.301 146 P CA -0.229 62.767 63.100 -0.173 0.000 0.817 146 P CB -0.112 31.477 31.700 -0.184 0.000 1.259 147 L N 0.567 121.564 121.223 -0.377 0.000 2.371 147 L HA 0.271 4.515 4.340 -0.159 0.000 0.272 147 L C 0.856 177.349 176.870 -0.627 0.000 1.124 147 L CA -0.228 54.270 54.840 -0.570 0.000 0.816 147 L CB 0.447 42.036 42.059 -0.783 0.000 1.129 147 L HN -0.229 8.001 8.230 0.000 0.000 0.448 148 K N 3.228 123.213 120.400 -0.691 0.000 2.270 148 K HA 0.563 4.787 4.320 -0.159 0.000 0.255 148 K C -1.159 174.893 176.600 -0.914 0.000 0.936 148 K CA -0.443 55.494 56.287 -0.583 0.000 0.809 148 K CB 2.000 34.342 32.500 -0.263 0.000 1.131 148 K HN 0.185 8.435 8.250 0.000 0.000 0.427 149 F N 0.302 120.074 119.950 -0.297 0.000 2.477 149 F HA 0.342 4.817 4.527 -0.085 0.000 0.335 149 F C 0.185 175.794 175.800 -0.318 0.000 1.130 149 F CA -0.591 57.167 58.000 -0.403 0.000 0.948 149 F CB 2.041 40.734 39.000 -0.511 0.000 1.154 149 F HN 0.191 8.491 8.300 0.000 0.000 0.439 150 S N 2.537 118.083 115.700 -0.258 0.000 2.502 150 S HA 0.377 4.752 4.470 -0.159 0.000 0.304 150 S C -0.625 173.664 174.600 -0.517 0.000 1.097 150 S CA -1.031 56.989 58.200 -0.300 0.000 1.045 150 S CB 1.723 64.716 63.200 -0.346 0.000 1.019 150 S HN 0.547 8.857 8.310 0.000 0.000 0.481 151 K N 3.725 123.735 120.400 -0.650 0.000 2.322 151 K HA 0.453 4.677 4.320 -0.159 0.000 0.283 151 K C -0.376 175.974 176.600 -0.416 0.000 1.042 151 K CA -0.326 55.419 56.287 -0.903 0.000 0.958 151 K CB 0.167 32.257 32.500 -0.683 0.000 0.984 151 K HN 0.717 8.967 8.250 0.000 0.000 0.473 152 I N 0.712 121.075 120.570 -0.346 0.000 2.846 152 I HA 0.412 4.487 4.170 -0.159 0.000 0.307 152 I C -0.274 175.779 176.117 -0.106 0.000 1.053 152 I CA -0.971 60.230 61.300 -0.164 0.000 1.050 152 I CB 2.185 40.119 38.000 -0.110 0.000 1.239 152 I HN 0.507 8.717 8.210 0.000 0.000 0.439 153 N N 1.422 120.093 118.700 -0.050 0.000 2.159 153 N HA 0.130 4.775 4.740 -0.159 0.000 0.217 153 N C -0.221 175.292 175.510 0.005 0.000 1.223 153 N CA 0.379 53.422 53.050 -0.011 0.000 0.896 153 N CB 1.195 39.684 38.487 0.003 0.000 1.064 153 N HN 0.920 9.300 8.380 0.000 0.000 0.518 154 T N -3.173 111.380 114.554 -0.003 0.000 2.843 154 T HA 0.701 4.955 4.350 -0.159 0.000 0.302 154 T C 0.238 174.941 174.700 0.005 0.000 1.232 154 T CA -0.148 61.957 62.100 0.008 0.000 1.009 154 T CB 2.641 71.515 68.868 0.009 0.000 1.254 154 T HN 0.221 8.461 8.240 0.000 0.000 0.504 155 G N 0.606 109.414 108.800 0.013 0.000 2.728 155 G HA2 0.040 3.905 3.960 -0.159 0.000 0.294 155 G HA3 0.040 3.905 3.960 -0.159 0.000 0.294 155 G C -0.643 174.270 174.900 0.022 0.000 1.342 155 G CA -0.333 44.776 45.100 0.016 0.000 0.866 155 G HN 1.102 9.392 8.290 0.000 0.000 0.534 156 M N 1.203 120.820 119.600 0.028 0.000 2.088 156 M HA 0.627 5.012 4.480 -0.159 0.000 0.346 156 M C 0.619 176.944 176.300 0.042 0.000 1.111 156 M CA -0.148 55.176 55.300 0.041 0.000 1.017 156 M CB 0.845 33.474 32.600 0.047 0.000 1.568 156 M HN 1.409 9.699 8.290 0.000 0.000 0.445 157 A N 3.490 126.337 122.820 0.045 0.000 2.279 157 A HA 0.313 4.538 4.320 -0.159 0.000 0.303 157 A C 0.468 178.097 177.584 0.075 0.000 1.108 157 A CA -0.630 51.429 52.037 0.036 0.000 0.830 157 A CB 0.468 19.484 19.000 0.027 0.000 1.106 157 A HN 0.900 9.050 8.150 0.000 0.000 0.493 158 D N 0.192 120.618 120.400 0.042 0.000 2.097 158 D HA -0.054 4.491 4.640 -0.159 0.000 0.195 158 D C 0.209 176.622 176.300 0.188 0.000 0.989 158 D CA 1.723 55.773 54.000 0.085 0.000 0.827 158 D CB -0.010 40.647 40.800 -0.239 0.000 0.966 158 D HN 0.507 8.877 8.370 0.000 0.000 0.456 159 I N 1.559 122.208 120.570 0.133 0.000 2.354 159 I HA 0.137 4.212 4.170 -0.159 0.000 0.286 159 I C -0.677 175.588 176.117 0.248 0.000 1.007 159 I CA -0.763 60.681 61.300 0.240 0.000 1.167 159 I CB 1.929 40.093 38.000 0.273 0.000 1.320 159 I HN -0.168 8.042 8.210 0.000 0.000 0.458 160 L N 8.265 129.630 121.223 0.237 0.000 2.289 160 L HA 0.488 4.733 4.340 -0.159 0.000 0.285 160 L C -0.440 176.573 176.870 0.238 0.000 1.049 160 L CA -0.250 54.718 54.840 0.213 0.000 0.804 160 L CB 1.561 43.732 42.059 0.187 0.000 1.195 160 L HN 0.261 8.491 8.230 0.000 0.000 0.428 161 V N 6.142 126.168 119.914 0.185 0.000 2.347 161 V HA 0.534 4.558 4.120 -0.159 0.000 0.280 161 V C -0.384 175.717 176.094 0.012 0.000 1.021 161 V CA -0.515 61.862 62.300 0.128 0.000 0.847 161 V CB 1.589 33.455 31.823 0.072 0.000 0.990 161 V HN 0.531 8.721 8.190 0.000 0.000 0.444 162 V N 5.533 125.445 119.914 -0.003 0.000 2.656 162 V HA 0.548 4.572 4.120 -0.159 0.000 0.307 162 V C -0.839 175.110 176.094 -0.242 0.000 1.051 162 V CA -0.691 61.545 62.300 -0.106 0.000 0.893 162 V CB 2.111 33.795 31.823 -0.232 0.000 0.999 162 V HN 0.651 8.841 8.190 0.000 0.000 0.426 163 F N 2.860 122.772 119.950 -0.063 0.000 2.427 163 F HA 0.831 5.285 4.527 -0.122 0.000 0.346 163 F C 0.482 176.249 175.800 -0.055 0.000 1.120 163 F CA -0.131 57.830 58.000 -0.064 0.000 1.033 163 F CB 1.860 40.784 39.000 -0.127 0.000 1.126 163 F HN 0.656 8.956 8.300 0.000 0.000 0.462 164 A N 4.087 126.972 122.820 0.108 0.000 2.593 164 A HA 0.937 5.162 4.320 -0.159 0.000 0.290 164 A C -1.207 176.466 177.584 0.149 0.000 1.126 164 A CA -1.083 50.980 52.037 0.043 0.000 0.695 164 A CB 1.959 20.803 19.000 -0.260 0.000 1.290 164 A HN 0.811 8.961 8.150 0.000 0.000 0.414 165 R N 0.155 120.762 120.500 0.177 0.000 2.854 165 R HA 0.790 5.034 4.340 -0.159 0.000 0.271 165 R C 0.657 177.143 176.300 0.310 0.000 0.994 165 R CA -0.199 56.048 56.100 0.245 0.000 0.945 165 R CB 0.924 31.325 30.300 0.168 0.000 1.194 165 R HN 2.310 10.580 8.270 0.000 0.000 0.476 166 G N 1.182 110.192 108.800 0.350 0.000 2.632 166 G HA2 -0.323 3.542 3.960 -0.159 0.000 0.322 166 G HA3 -0.323 3.542 3.960 -0.159 0.000 0.322 166 G C -0.012 175.109 174.900 0.369 0.000 1.326 166 G CA 0.284 45.571 45.100 0.312 0.000 0.986 166 G HN 1.086 9.376 8.290 0.000 0.000 0.541 167 A N 1.216 124.168 122.820 0.221 0.000 2.451 167 A HA 0.556 4.781 4.320 -0.159 0.000 0.266 167 A C 0.778 178.456 177.584 0.157 0.000 1.119 167 A CA 0.967 53.077 52.037 0.121 0.000 0.786 167 A CB -0.226 18.796 19.000 0.037 0.000 1.061 167 A HN 1.660 9.810 8.150 0.000 0.000 0.503 168 H N 1.972 121.051 119.070 0.015 0.000 2.777 168 H HA 0.382 4.843 4.556 -0.159 0.000 0.244 168 H C 0.777 176.089 175.328 -0.026 0.000 1.185 168 H CA 0.219 56.276 56.048 0.015 0.000 0.945 168 H CB -0.356 29.437 29.762 0.053 0.000 1.994 168 H HN 1.402 9.682 8.280 0.000 0.000 0.638 169 G N 2.576 111.217 108.800 -0.265 0.000 2.195 169 G HA2 -0.322 3.542 3.960 -0.159 0.000 0.246 169 G HA3 -0.322 3.542 3.960 -0.159 0.000 0.246 169 G C 0.472 175.099 174.900 -0.455 0.000 0.984 169 G CA 0.446 45.358 45.100 -0.313 0.000 0.633 169 G HN 0.582 8.872 8.290 0.000 0.000 0.525 170 D N -0.661 119.486 120.400 -0.422 0.000 2.440 170 D HA 0.393 4.938 4.640 -0.159 0.000 0.216 170 D C 1.143 177.423 176.300 -0.032 0.000 1.150 170 D CA -0.423 53.461 54.000 -0.193 0.000 0.832 170 D CB -0.651 40.238 40.800 0.148 0.000 0.992 170 D HN 0.730 9.100 8.370 0.000 0.000 0.502 171 F N -0.777 119.091 119.950 -0.137 0.000 2.699 171 F HA -0.224 4.206 4.527 -0.162 0.000 0.343 171 F C -0.241 175.276 175.800 -0.472 0.000 0.633 171 F CA 0.434 58.286 58.000 -0.247 0.000 1.365 171 F CB -2.327 36.525 39.000 -0.247 0.000 1.795 171 F HN 0.240 8.540 8.300 0.000 0.000 0.304 172 H N -0.299 118.728 119.070 -0.072 0.000 2.348 172 H HA 0.679 5.145 4.556 -0.151 0.000 0.232 172 H C 0.293 175.564 175.328 -0.095 0.000 1.419 172 H CA -0.007 55.971 56.048 -0.117 0.000 1.416 172 H CB 0.466 30.004 29.762 -0.374 0.000 1.510 172 H HN 0.331 8.611 8.280 0.000 0.000 0.507 173 A N 1.477 124.294 122.820 -0.005 0.000 2.483 173 A HA 0.244 4.468 4.320 -0.159 0.000 0.238 173 A C -0.248 177.439 177.584 0.171 0.000 1.070 173 A CA -0.070 52.003 52.037 0.059 0.000 0.770 173 A CB -0.006 19.037 19.000 0.071 0.000 1.008 173 A HN 0.397 8.547 8.150 0.000 0.000 0.497 174 F N 0.472 120.628 119.950 0.343 0.000 2.399 174 F HA 0.270 4.692 4.527 -0.175 0.000 0.313 174 F C 1.236 177.129 175.800 0.155 0.000 1.202 174 F CA 0.225 58.360 58.000 0.225 0.000 1.192 174 F CB 0.726 39.820 39.000 0.158 0.000 1.256 174 F HN 0.666 8.966 8.300 0.000 0.000 0.558 175 D N -1.004 119.613 120.400 0.362 0.000 2.623 175 D HA 0.370 4.914 4.640 -0.159 0.000 0.252 175 D C 0.655 177.035 176.300 0.133 0.000 1.294 175 D CA 0.230 54.352 54.000 0.203 0.000 0.824 175 D CB -0.041 40.861 40.800 0.170 0.000 1.070 175 D HN 0.765 9.135 8.370 0.000 0.000 0.487 176 G N 0.983 109.861 108.800 0.130 0.000 2.693 176 G HA2 -0.284 3.581 3.960 -0.159 0.000 0.226 176 G HA3 -0.284 3.581 3.960 -0.159 0.000 0.226 176 G C -0.439 174.473 174.900 0.021 0.000 1.354 176 G CA -0.475 44.667 45.100 0.071 0.000 0.873 176 G HN 0.503 8.793 8.290 0.000 0.000 0.562 177 K N 0.968 121.366 120.400 -0.003 0.000 2.451 177 K HA 0.482 4.707 4.320 -0.159 0.000 0.280 177 K C 1.107 177.676 176.600 -0.052 0.000 1.020 177 K CA 1.332 57.591 56.287 -0.046 0.000 1.008 177 K CB -0.173 32.298 32.500 -0.049 0.000 0.917 177 K HN 2.469 10.719 8.250 0.000 0.000 0.478 178 G N 2.343 111.089 108.800 -0.090 0.000 2.660 178 G HA2 0.088 3.952 3.960 -0.159 0.000 0.215 178 G HA3 0.088 3.952 3.960 -0.159 0.000 0.215 178 G C 0.402 175.277 174.900 -0.042 0.000 1.345 178 G CA -0.450 44.601 45.100 -0.081 0.000 0.877 178 G HN 1.320 9.610 8.290 0.000 0.000 0.549 179 G N -0.885 107.902 108.800 -0.022 0.000 2.574 179 G HA2 -0.065 3.800 3.960 -0.159 0.000 0.286 179 G HA3 -0.065 3.800 3.960 -0.159 0.000 0.286 179 G C 0.637 175.552 174.900 0.025 0.000 1.212 179 G CA 0.568 45.678 45.100 0.016 0.000 0.979 179 G HN 1.809 10.099 8.290 0.000 0.000 0.557 180 I N 2.057 122.677 120.570 0.082 0.000 2.668 180 I HA 0.101 4.175 4.170 -0.159 0.000 0.285 180 I C 1.748 177.900 176.117 0.058 0.000 1.168 180 I CA 0.046 61.420 61.300 0.123 0.000 1.424 180 I CB 0.593 38.745 38.000 0.253 0.000 1.377 180 I HN 0.417 8.627 8.210 0.000 0.000 0.560 181 L N 6.329 127.572 121.223 0.034 0.000 2.354 181 L HA 0.364 4.609 4.340 -0.159 0.000 0.212 181 L C 0.835 177.711 176.870 0.009 0.000 1.091 181 L CA 0.224 55.067 54.840 0.005 0.000 0.828 181 L CB -0.224 41.881 42.059 0.076 0.000 0.973 181 L HN 0.821 9.051 8.230 0.000 0.000 0.461 182 A N -0.944 121.886 122.820 0.016 0.000 2.490 182 A HA 0.577 4.802 4.320 -0.159 0.000 0.292 182 A C -1.507 176.136 177.584 0.100 0.000 1.047 182 A CA -0.624 51.361 52.037 -0.086 0.000 0.632 182 A CB 0.856 19.687 19.000 -0.282 0.000 1.323 182 A HN 0.319 8.469 8.150 0.000 0.000 0.448 183 H N -1.449 117.672 119.070 0.086 0.000 3.014 183 H HA 0.854 5.311 4.556 -0.166 0.000 0.337 183 H C -0.835 174.297 175.328 -0.327 0.000 1.320 183 H CA -0.672 55.299 56.048 -0.128 0.000 1.128 183 H CB 1.498 31.125 29.762 -0.225 0.000 1.862 183 H HN 1.950 10.230 8.280 0.000 0.000 0.536 184 A N 1.575 124.237 122.820 -0.263 0.000 2.547 184 A HA 0.543 4.767 4.320 -0.159 0.000 0.297 184 A C -1.815 175.461 177.584 -0.513 0.000 1.056 184 A CA -0.752 51.100 52.037 -0.309 0.000 0.688 184 A CB 1.323 20.261 19.000 -0.102 0.000 1.282 184 A HN 0.417 8.567 8.150 0.000 0.000 0.400 185 F N 1.328 121.151 119.950 -0.212 0.000 2.375 185 F HA 0.530 4.961 4.527 -0.161 0.000 0.333 185 F C 1.486 177.213 175.800 -0.121 0.000 1.104 185 F CA 0.680 58.560 58.000 -0.200 0.000 1.149 185 F CB 1.241 40.135 39.000 -0.176 0.000 1.190 185 F HN 0.749 9.049 8.300 0.000 0.000 0.533 186 G N 1.371 110.185 108.800 0.023 0.000 2.651 186 G HA2 0.380 4.244 3.960 -0.159 0.000 0.260 186 G HA3 0.380 4.244 3.960 -0.159 0.000 0.260 186 G C -2.760 172.063 174.900 -0.128 0.000 1.216 186 G CA -1.396 43.677 45.100 -0.046 0.000 0.913 186 G HN 0.323 8.613 8.290 0.000 0.000 0.535 187 P HA 0.375 4.795 4.420 0.000 0.000 0.265 187 P C 0.485 177.367 177.300 -0.696 0.000 1.193 187 P CA 0.816 63.370 63.100 -0.911 0.000 0.765 187 P CB 1.069 32.082 31.700 -1.145 0.000 0.823 188 G N 0.998 109.311 108.800 -0.811 0.000 2.341 188 G HA2 0.350 4.215 3.960 -0.159 0.000 0.293 188 G HA3 0.350 4.215 3.960 -0.159 0.000 0.293 188 G C -0.839 173.956 174.900 -0.175 0.000 1.298 188 G CA -0.307 44.560 45.100 -0.388 0.000 0.868 188 G HN 0.554 8.844 8.290 0.000 0.000 0.540 189 S N -0.761 114.899 115.700 -0.066 0.000 2.681 189 S HA 0.821 5.196 4.470 -0.159 0.000 0.270 189 S C 1.478 176.080 174.600 0.004 0.000 1.209 189 S CA 0.801 59.015 58.200 0.023 0.000 0.988 189 S CB 1.071 64.287 63.200 0.026 0.000 1.006 189 S HN 2.856 11.166 8.310 0.000 0.000 0.558 190 G N 1.053 109.871 108.800 0.031 0.000 2.596 190 G HA2 -0.335 3.529 3.960 -0.159 0.000 0.304 190 G HA3 -0.335 3.529 3.960 -0.159 0.000 0.304 190 G C 0.638 175.535 174.900 -0.004 0.000 1.189 190 G CA 0.435 45.537 45.100 0.004 0.000 0.986 190 G HN 1.195 9.485 8.290 0.000 0.000 0.548 191 I N 3.404 123.909 120.570 -0.108 0.000 3.001 191 I HA 0.245 4.320 4.170 -0.159 0.000 0.268 191 I C 1.970 177.981 176.117 -0.177 0.000 1.267 191 I CA 0.996 62.170 61.300 -0.210 0.000 1.472 191 I CB -0.762 36.935 38.000 -0.506 0.000 1.089 191 I HN 0.736 8.946 8.210 0.000 0.000 0.468 192 G N 0.167 108.907 108.800 -0.100 0.000 2.321 192 G HA2 0.272 4.137 3.960 -0.159 0.000 0.237 192 G HA3 0.272 4.137 3.960 -0.159 0.000 0.237 192 G C 1.062 176.062 174.900 0.165 0.000 1.282 192 G CA 0.245 45.336 45.100 -0.014 0.000 0.886 192 G HN 0.643 8.933 8.290 0.000 0.000 0.528 193 G N 2.159 111.105 108.800 0.243 0.000 2.284 193 G HA2 -0.280 3.584 3.960 -0.159 0.000 0.247 193 G HA3 -0.280 3.584 3.960 -0.159 0.000 0.247 193 G C 0.311 175.411 174.900 0.332 0.000 1.012 193 G CA 0.468 45.840 45.100 0.454 0.000 0.618 193 G HN 0.838 9.128 8.290 0.000 0.000 0.521 194 D N 1.376 121.945 120.400 0.281 0.000 2.414 194 D HA 0.560 5.104 4.640 -0.159 0.000 0.242 194 D C 0.512 176.914 176.300 0.171 0.000 1.129 194 D CA 1.096 55.253 54.000 0.261 0.000 0.885 194 D CB 1.287 42.261 40.800 0.291 0.000 1.198 194 D HN 0.895 9.265 8.370 0.000 0.000 0.437 195 A N 2.840 125.768 122.820 0.180 0.000 2.304 195 A HA 0.431 4.655 4.320 -0.159 0.000 0.314 195 A C -0.822 176.843 177.584 0.135 0.000 1.187 195 A CA -0.630 51.414 52.037 0.011 0.000 0.810 195 A CB 0.561 19.537 19.000 -0.040 0.000 1.183 195 A HN 0.657 8.807 8.150 0.000 0.000 0.487 196 H N 1.097 120.058 119.070 -0.181 0.000 2.469 196 H HA 0.547 5.001 4.556 -0.169 0.000 0.342 196 H C -1.473 173.605 175.328 -0.417 0.000 1.115 196 H CA -0.430 55.555 56.048 -0.105 0.000 1.204 196 H CB 1.791 31.627 29.762 0.123 0.000 1.492 196 H HN 0.610 8.890 8.280 0.000 0.000 0.499 197 F N 0.843 120.633 119.950 -0.268 0.000 2.495 197 F HA 0.083 4.386 4.527 -0.373 0.000 0.327 197 F C 0.349 175.912 175.800 -0.396 0.000 1.103 197 F CA -1.032 56.688 58.000 -0.466 0.000 0.949 197 F CB 1.421 39.752 39.000 -1.115 0.000 1.142 197 F HN 0.496 8.796 8.300 0.000 0.000 0.457 198 D N 2.743 122.850 120.400 -0.489 0.000 2.342 198 D HA -0.026 4.519 4.640 -0.159 0.000 0.260 198 D C 0.954 177.374 176.300 0.200 0.000 1.278 198 D CA 0.451 54.032 54.000 -0.697 0.000 0.910 198 D CB 0.757 40.995 40.800 -0.937 0.000 1.079 198 D HN 0.729 9.099 8.370 0.000 0.000 0.496 199 E N 2.339 122.673 120.200 0.224 0.000 2.409 199 E HA -0.152 4.103 4.350 -0.159 0.000 0.198 199 E C 0.488 177.228 176.600 0.233 0.000 1.024 199 E CA 0.574 57.181 56.400 0.345 0.000 0.861 199 E CB 0.384 30.224 29.700 0.233 0.000 0.788 199 E HN 0.433 8.793 8.360 0.000 0.000 0.521 200 D N 0.621 121.096 120.400 0.125 0.000 2.317 200 D HA -0.055 4.489 4.640 -0.159 0.000 0.211 200 D C 0.244 176.536 176.300 -0.013 0.000 0.966 200 D CA 0.567 54.604 54.000 0.061 0.000 0.876 200 D CB 0.126 40.952 40.800 0.044 0.000 0.927 200 D HN 0.164 8.534 8.370 0.000 0.000 0.519 201 E N -0.067 120.075 120.200 -0.097 0.000 2.369 201 E HA 0.101 4.355 4.350 -0.159 0.000 0.255 201 E C -0.325 176.051 176.600 -0.375 0.000 1.172 201 E CA -0.503 55.667 56.400 -0.383 0.000 0.932 201 E CB 0.563 29.710 29.700 -0.923 0.000 1.040 201 E HN -0.036 8.324 8.360 0.000 0.000 0.454 202 F N 1.615 121.239 119.950 -0.543 0.000 2.303 202 F HA 0.247 4.683 4.527 -0.151 0.000 0.368 202 F C -0.871 174.682 175.800 -0.412 0.000 1.105 202 F CA -1.165 56.622 58.000 -0.355 0.000 1.153 202 F CB 0.184 39.058 39.000 -0.209 0.000 1.362 202 F HN 0.283 8.583 8.300 0.000 0.000 0.511 203 W N 4.994 126.018 121.300 -0.460 0.000 2.266 203 W HA 0.424 5.005 4.660 -0.132 0.000 0.317 203 W C 0.242 176.467 176.519 -0.490 0.000 1.310 203 W CA -0.289 56.853 57.345 -0.338 0.000 1.207 203 W CB 1.000 30.341 29.460 -0.199 0.000 1.199 203 W HN 0.552 8.732 8.180 0.000 0.000 0.544 204 T N -1.385 113.152 114.554 -0.028 0.000 2.906 204 T HA 0.344 4.598 4.350 -0.159 0.000 0.295 204 T C 0.485 175.215 174.700 0.051 0.000 1.061 204 T CA -0.793 61.278 62.100 -0.047 0.000 1.000 204 T CB 1.798 70.659 68.868 -0.011 0.000 1.103 204 T HN 0.279 8.519 8.240 0.000 0.000 0.486 205 T N 0.771 115.305 114.554 -0.033 0.000 2.812 205 T HA 0.031 4.286 4.350 -0.159 0.000 0.264 205 T C 0.825 175.379 174.700 -0.243 0.000 1.042 205 T CA 1.141 63.137 62.100 -0.173 0.000 1.140 205 T CB -0.326 68.329 68.868 -0.355 0.000 0.870 205 T HN 0.624 8.864 8.240 0.000 0.000 0.445 206 H N 0.270 119.417 119.070 0.129 0.000 3.591 206 H HA 0.334 4.798 4.556 -0.153 0.000 0.197 206 H C 2.052 177.403 175.328 0.037 0.000 1.601 206 H CA 0.413 56.550 56.048 0.149 0.000 1.631 206 H CB -0.252 29.562 29.762 0.087 0.000 0.864 206 H HN 0.222 8.502 8.280 0.000 0.000 0.846 207 S N -0.175 115.479 115.700 -0.078 0.000 2.558 207 S HA 0.015 4.390 4.470 -0.159 0.000 0.217 207 S C 2.011 176.476 174.600 -0.226 0.000 0.975 207 S CA 0.415 58.257 58.200 -0.597 0.000 0.912 207 S CB -0.514 62.194 63.200 -0.819 0.000 0.776 207 S HN 0.664 8.974 8.310 0.000 0.000 0.526 208 G N 1.371 110.152 108.800 -0.033 0.000 2.442 208 G HA2 0.311 4.176 3.960 -0.159 0.000 0.219 208 G HA3 0.311 4.176 3.960 -0.159 0.000 0.219 208 G C 0.712 175.657 174.900 0.076 0.000 1.141 208 G CA 0.743 45.868 45.100 0.042 0.000 0.763 208 G HN 0.791 9.081 8.290 0.000 0.000 0.554 209 G N -1.427 107.421 108.800 0.080 0.000 3.310 209 G HA2 0.434 4.299 3.960 -0.159 0.000 0.174 209 G HA3 0.434 4.299 3.960 -0.159 0.000 0.174 209 G C -0.879 173.959 174.900 -0.103 0.000 1.097 209 G CA 0.115 45.245 45.100 0.051 0.000 0.795 209 G HN 0.060 8.350 8.290 0.000 0.000 0.670 210 T N 2.228 116.626 114.554 -0.259 0.000 2.739 210 T HA 0.239 4.493 4.350 -0.159 0.000 0.298 210 T C 0.326 175.117 174.700 0.151 0.000 0.929 210 T CA -0.307 61.622 62.100 -0.285 0.000 1.014 210 T CB 0.163 68.533 68.868 -0.830 0.000 0.914 210 T HN 0.410 8.650 8.240 0.000 0.000 0.509 211 N N 3.528 122.493 118.700 0.441 0.000 2.434 211 N HA -0.034 4.610 4.740 -0.159 0.000 0.268 211 N C 1.026 176.841 175.510 0.509 0.000 1.256 211 N CA -0.381 52.955 53.050 0.477 0.000 0.914 211 N CB 0.512 39.349 38.487 0.583 0.000 1.088 211 N HN 0.424 8.804 8.380 0.000 0.000 0.478 212 L N 6.863 128.359 121.223 0.454 0.000 2.027 212 L HA -0.083 4.161 4.340 -0.159 0.000 0.206 212 L C 1.882 178.850 176.870 0.162 0.000 1.074 212 L CA 1.615 56.654 54.840 0.332 0.000 0.745 212 L CB -0.984 41.151 42.059 0.128 0.000 0.898 212 L HN 0.656 8.886 8.230 0.000 0.000 0.433 213 F N -0.012 119.950 119.950 0.020 0.000 2.043 213 F HA -0.295 4.173 4.527 -0.097 0.000 0.297 213 F C 2.041 177.757 175.800 -0.139 0.000 1.118 213 F CA 2.279 60.220 58.000 -0.099 0.000 1.202 213 F CB -0.627 38.303 39.000 -0.116 0.000 0.965 213 F HN 0.084 8.384 8.300 0.000 0.000 0.482 214 L N -0.581 120.451 121.223 -0.318 0.000 2.056 214 L HA -0.188 4.056 4.340 -0.159 0.000 0.207 214 L C 2.380 179.109 176.870 -0.234 0.000 1.078 214 L CA 1.709 56.236 54.840 -0.523 0.000 0.749 214 L CB -1.147 40.747 42.059 -0.274 0.000 0.901 214 L HN 0.154 8.384 8.230 0.000 0.000 0.433 215 T N -0.064 114.529 114.554 0.065 0.000 2.746 215 T HA -0.186 4.068 4.350 -0.159 0.000 0.267 215 T C 2.020 176.828 174.700 0.179 0.000 1.039 215 T CA 1.332 63.571 62.100 0.230 0.000 1.142 215 T CB -0.259 68.942 68.868 0.555 0.000 0.866 215 T HN 0.441 8.681 8.240 0.000 0.000 0.444 216 A N 0.948 123.832 122.820 0.106 0.000 1.933 216 A HA -0.042 4.182 4.320 -0.159 0.000 0.218 216 A C 2.574 180.046 177.584 -0.186 0.000 1.175 216 A CA 1.264 53.313 52.037 0.020 0.000 0.628 216 A CB -0.960 17.941 19.000 -0.165 0.000 0.814 216 A HN 0.366 8.516 8.150 0.000 0.000 0.444 217 V N -0.555 119.151 119.914 -0.347 0.000 2.343 217 V HA -0.290 3.735 4.120 -0.159 0.000 0.247 217 V C 2.437 178.596 176.094 0.109 0.000 1.051 217 V CA 2.507 64.659 62.300 -0.246 0.000 1.036 217 V CB -0.994 30.396 31.823 -0.721 0.000 0.654 217 V HN 0.868 9.058 8.190 0.000 0.000 0.451 218 H N 0.322 119.358 119.070 -0.057 0.000 2.299 218 H HA -0.123 4.318 4.556 -0.193 0.000 0.302 218 H C 2.343 177.605 175.328 -0.110 0.000 1.078 218 H CA 1.879 57.915 56.048 -0.019 0.000 1.323 218 H CB 0.143 29.901 29.762 -0.005 0.000 1.381 218 H HN 0.322 8.602 8.280 0.000 0.000 0.498 219 E N 0.577 120.799 120.200 0.038 0.000 2.077 219 E HA -0.147 4.107 4.350 -0.159 0.000 0.193 219 E C 2.533 179.033 176.600 -0.167 0.000 0.989 219 E CA 1.173 57.548 56.400 -0.042 0.000 0.800 219 E CB -0.300 29.281 29.700 -0.198 0.000 0.746 219 E HN 0.620 8.980 8.360 0.000 0.000 0.452 220 I N 1.041 121.464 120.570 -0.246 0.000 2.286 220 I HA -0.184 3.891 4.170 -0.159 0.000 0.248 220 I C 2.470 178.259 176.117 -0.547 0.000 1.115 220 I CA 1.217 62.280 61.300 -0.394 0.000 1.392 220 I CB -0.590 37.042 38.000 -0.613 0.000 1.065 220 I HN 0.116 8.326 8.210 0.000 0.000 0.418 221 G N 0.260 108.678 108.800 -0.637 0.000 2.469 221 G HA2 -0.270 3.595 3.960 -0.159 0.000 0.219 221 G HA3 -0.270 3.595 3.960 -0.159 0.000 0.219 221 G C 1.524 176.087 174.900 -0.562 0.000 1.150 221 G CA 0.874 45.408 45.100 -0.943 0.000 0.763 221 G HN 0.378 8.668 8.290 0.000 0.000 0.561 222 H N 0.659 119.519 119.070 -0.350 0.000 2.357 222 H HA 0.025 4.479 4.556 -0.171 0.000 0.301 222 H C 2.999 178.234 175.328 -0.155 0.000 1.082 222 H CA 1.318 57.214 56.048 -0.253 0.000 1.342 222 H CB -0.402 29.214 29.762 -0.242 0.000 1.389 222 H HN 0.293 8.573 8.280 0.000 0.000 0.511 223 S N 0.588 116.297 115.700 0.015 0.000 2.419 223 S HA -0.053 4.321 4.470 -0.159 0.000 0.235 223 S C 2.151 176.931 174.600 0.300 0.000 1.019 223 S CA 0.594 58.886 58.200 0.152 0.000 0.982 223 S CB -0.098 63.199 63.200 0.162 0.000 0.789 223 S HN 0.300 8.610 8.310 0.000 0.000 0.490 224 L N -0.011 121.282 121.223 0.116 0.000 2.592 224 L HA 0.255 4.499 4.340 -0.159 0.000 0.227 224 L C 1.689 178.694 176.870 0.225 0.000 1.127 224 L CA 0.496 55.496 54.840 0.267 0.000 0.884 224 L CB -0.103 41.934 42.059 -0.037 0.000 1.065 224 L HN 0.516 8.746 8.230 0.000 0.000 0.457 225 G N -0.068 108.761 108.800 0.049 0.000 2.205 225 G HA2 -0.180 3.685 3.960 -0.159 0.000 0.180 225 G HA3 -0.180 3.685 3.960 -0.159 0.000 0.180 225 G C 0.102 174.977 174.900 -0.040 0.000 1.004 225 G CA -0.607 44.489 45.100 -0.007 0.000 0.670 225 G HN 0.106 8.396 8.290 0.000 0.000 0.496 226 L N 1.162 122.337 121.223 -0.080 0.000 2.395 226 L HA 0.630 4.875 4.340 -0.159 0.000 0.269 226 L C 1.432 178.282 176.870 -0.034 0.000 1.133 226 L CA 0.010 54.793 54.840 -0.095 0.000 0.812 226 L CB 1.067 43.002 42.059 -0.207 0.000 1.125 226 L HN 0.218 8.447 8.230 0.000 0.000 0.452 227 G N 0.094 108.874 108.800 -0.032 0.000 2.583 227 G HA2 0.357 4.222 3.960 -0.159 0.000 0.280 227 G HA3 0.357 4.222 3.960 -0.159 0.000 0.280 227 G C -0.752 174.153 174.900 0.009 0.000 1.376 227 G CA -0.536 44.540 45.100 -0.040 0.000 1.043 227 G HN 0.636 8.926 8.290 0.000 0.000 0.538 228 H N -1.271 117.855 119.070 0.094 0.000 2.505 228 H HA 0.482 4.935 4.556 -0.171 0.000 0.355 228 H C 0.185 175.559 175.328 0.075 0.000 1.179 228 H CA -0.153 55.946 56.048 0.085 0.000 1.343 228 H CB 1.594 31.404 29.762 0.079 0.000 1.501 228 H HN 0.435 8.715 8.280 0.000 0.000 0.569 229 S N 0.136 115.994 115.700 0.264 0.000 2.638 229 S HA 0.171 4.546 4.470 -0.159 0.000 0.298 229 S C 0.687 175.457 174.600 0.282 0.000 1.111 229 S CA -0.710 57.633 58.200 0.237 0.000 1.027 229 S CB 1.456 64.809 63.200 0.254 0.000 1.064 229 S HN 0.615 8.925 8.310 0.000 0.000 0.525 230 S N 1.244 117.107 115.700 0.272 0.000 2.517 230 S HA 0.144 4.519 4.470 -0.159 0.000 0.214 230 S C -0.086 174.748 174.600 0.390 0.000 0.991 230 S CA -0.146 58.251 58.200 0.329 0.000 0.906 230 S CB -0.116 63.195 63.200 0.185 0.000 0.789 230 S HN 0.798 9.108 8.310 0.000 0.000 0.513 231 D N 2.212 122.768 120.400 0.260 0.000 2.336 231 D HA 0.211 4.755 4.640 -0.159 0.000 0.249 231 D C -1.930 174.196 176.300 -0.290 0.000 1.213 231 D CA -2.299 51.715 54.000 0.022 0.000 0.870 231 D CB 1.353 42.170 40.800 0.029 0.000 1.076 231 D HN -0.016 8.354 8.370 0.000 0.000 0.483 232 P HA -0.123 4.297 4.420 0.000 0.000 0.223 232 P C 0.983 177.943 177.300 -0.567 0.000 1.144 232 P CA 0.936 63.223 63.100 -1.355 0.000 0.783 232 P CB 0.246 31.426 31.700 -0.867 0.000 0.771 233 K N -0.354 119.866 120.400 -0.300 0.000 2.296 233 K HA 0.113 4.337 4.320 -0.159 0.000 0.200 233 K C 0.703 177.249 176.600 -0.090 0.000 1.048 233 K CA 0.096 56.285 56.287 -0.164 0.000 0.966 233 K CB -0.189 32.234 32.500 -0.128 0.000 0.754 233 K HN 0.004 8.254 8.250 0.000 0.000 0.466 234 A N 0.755 123.558 122.820 -0.027 0.000 2.401 234 A HA 0.087 4.311 4.320 -0.159 0.000 0.259 234 A C 1.036 178.720 177.584 0.166 0.000 1.103 234 A CA -0.228 51.855 52.037 0.076 0.000 0.789 234 A CB 1.098 20.183 19.000 0.142 0.000 1.035 234 A HN 0.123 8.273 8.150 0.000 0.000 0.491 235 V N 3.208 123.236 119.914 0.191 0.000 2.626 235 V HA -0.144 3.880 4.120 -0.159 0.000 0.252 235 V C 1.697 178.018 176.094 0.378 0.000 1.067 235 V CA 1.854 64.325 62.300 0.285 0.000 1.081 235 V CB -0.464 31.567 31.823 0.348 0.000 0.686 235 V HN 0.808 8.998 8.190 0.000 0.000 0.468 236 M N -0.662 119.120 119.600 0.304 0.000 2.686 236 M HA 0.106 4.490 4.480 -0.159 0.000 0.246 236 M C 0.629 177.146 176.300 0.363 0.000 1.096 236 M CA -0.232 55.213 55.300 0.242 0.000 1.076 236 M CB -1.455 31.209 32.600 0.108 0.000 1.504 236 M HN 0.358 8.648 8.290 0.000 0.000 0.524 237 F N 4.306 124.359 119.950 0.172 0.000 2.529 237 F HA 0.133 4.561 4.527 -0.165 0.000 0.365 237 F C -1.423 174.383 175.800 0.010 0.000 1.102 237 F CA -1.841 56.206 58.000 0.078 0.000 1.271 237 F CB 0.664 39.692 39.000 0.047 0.000 1.120 237 F HN 0.001 8.301 8.300 0.000 0.000 0.579 238 P HA 0.075 4.495 4.420 0.000 0.000 0.249 238 P C -0.820 176.259 177.300 -0.368 0.000 1.593 238 P CA 0.161 62.919 63.100 -0.570 0.000 0.896 238 P CB -0.419 30.704 31.700 -0.963 0.000 1.581 239 T N -3.903 110.547 114.554 -0.174 0.000 2.903 239 T HA 0.367 4.621 4.350 -0.159 0.000 0.299 239 T C -0.866 173.892 174.700 0.097 0.000 1.093 239 T CA -0.935 61.158 62.100 -0.012 0.000 1.002 239 T CB 1.372 70.287 68.868 0.078 0.000 1.127 239 T HN -0.075 8.165 8.240 0.000 0.000 0.488 240 Y N 2.709 123.005 120.300 -0.006 0.000 2.480 240 Y HA 0.463 4.912 4.550 -0.169 0.000 0.338 240 Y C 0.391 176.341 175.900 0.084 0.000 1.220 240 Y CA 0.247 58.362 58.100 0.027 0.000 1.430 240 Y CB 0.605 39.078 38.460 0.021 0.000 1.311 240 Y HN 0.899 9.179 8.280 0.000 0.000 0.575 241 K N 5.016 125.134 120.400 -0.470 0.000 2.512 241 K HA 0.289 4.513 4.320 -0.159 0.000 0.263 241 K C -2.461 173.791 176.600 -0.581 0.000 0.966 241 K CA -0.933 55.177 56.287 -0.295 0.000 0.851 241 K CB 1.888 34.332 32.500 -0.094 0.000 1.395 241 K HN 0.710 8.960 8.250 0.000 0.000 0.440 242 Y N 1.337 121.490 120.300 -0.245 0.000 2.364 242 Y HA 0.497 4.949 4.550 -0.163 0.000 0.340 242 Y C -1.066 174.837 175.900 0.005 0.000 0.975 242 Y CA -0.504 57.529 58.100 -0.112 0.000 1.089 242 Y CB 1.530 40.054 38.460 0.107 0.000 1.192 242 Y HN 0.530 8.810 8.280 0.000 0.000 0.454 243 V N 2.167 121.494 119.914 -0.979 0.000 2.971 243 V HA 0.444 4.468 4.120 -0.159 0.000 0.309 243 V C -0.927 174.712 176.094 -0.759 0.000 1.130 243 V CA -1.192 60.742 62.300 -0.610 0.000 0.964 243 V CB 1.774 33.494 31.823 -0.172 0.000 1.029 243 V HN 0.805 8.995 8.190 0.000 0.000 0.427 244 D N 1.751 121.951 120.400 -0.333 0.000 2.455 244 D HA 0.107 4.651 4.640 -0.159 0.000 0.241 244 D C 1.143 177.413 176.300 -0.050 0.000 1.138 244 D CA 0.633 54.576 54.000 -0.094 0.000 0.877 244 D CB 1.178 42.008 40.800 0.051 0.000 1.187 244 D HN 0.754 9.124 8.370 0.000 0.000 0.451 245 I N 3.711 124.259 120.570 -0.037 0.000 2.194 245 I HA -0.335 3.740 4.170 -0.159 0.000 0.246 245 I C 1.367 177.451 176.117 -0.055 0.000 1.093 245 I CA 1.282 62.501 61.300 -0.134 0.000 1.355 245 I CB -0.109 37.644 38.000 -0.412 0.000 1.046 245 I HN 0.505 8.715 8.210 0.000 0.000 0.413 246 N N 0.294 118.981 118.700 -0.022 0.000 2.272 246 N HA -0.172 4.472 4.740 -0.159 0.000 0.185 246 N C 1.679 177.203 175.510 0.023 0.000 1.014 246 N CA 2.024 55.075 53.050 0.002 0.000 0.870 246 N CB -0.415 38.078 38.487 0.011 0.000 0.975 246 N HN 0.598 8.978 8.380 0.000 0.000 0.433 247 T N -2.727 111.846 114.554 0.032 0.000 3.060 247 T HA 0.083 4.337 4.350 -0.159 0.000 0.249 247 T C 0.450 175.162 174.700 0.020 0.000 1.079 247 T CA -0.559 61.549 62.100 0.014 0.000 1.013 247 T CB -0.449 68.416 68.868 -0.005 0.000 0.975 247 T HN 0.046 8.286 8.240 0.000 0.000 0.518 248 F N 3.711 123.641 119.950 -0.034 0.000 2.538 248 F HA 0.497 4.947 4.527 -0.127 0.000 0.371 248 F C 0.084 175.863 175.800 -0.035 0.000 1.087 248 F CA -0.671 57.320 58.000 -0.016 0.000 1.250 248 F CB 0.429 39.493 39.000 0.107 0.000 1.110 248 F HN -0.090 8.210 8.300 0.000 0.000 0.570 249 R N 7.149 126.954 120.500 -1.159 0.000 2.574 249 R HA 0.363 4.607 4.340 -0.159 0.000 0.288 249 R C -0.986 174.661 176.300 -1.087 0.000 1.004 249 R CA -0.992 54.593 56.100 -0.858 0.000 0.895 249 R CB 1.582 31.634 30.300 -0.414 0.000 1.191 249 R HN 0.772 9.042 8.270 0.000 0.000 0.444 250 L N 1.651 122.425 121.223 -0.748 0.000 2.499 250 L HA 0.054 4.299 4.340 -0.159 0.000 0.281 250 L C 1.227 177.919 176.870 -0.297 0.000 1.234 250 L CA 0.440 55.010 54.840 -0.449 0.000 0.839 250 L CB 0.324 42.197 42.059 -0.310 0.000 1.104 250 L HN 0.745 8.975 8.230 0.000 0.000 0.500 251 S N 1.081 116.678 115.700 -0.173 0.000 2.730 251 S HA 0.469 4.844 4.470 -0.159 0.000 0.284 251 S C 0.903 175.470 174.600 -0.055 0.000 1.153 251 S CA -0.267 57.865 58.200 -0.113 0.000 0.995 251 S CB 1.613 64.767 63.200 -0.076 0.000 1.058 251 S HN 0.670 8.980 8.310 0.000 0.000 0.552 252 A N 0.382 123.180 122.820 -0.037 0.000 1.978 252 A HA -0.112 4.112 4.320 -0.159 0.000 0.220 252 A C 1.731 179.329 177.584 0.025 0.000 1.170 252 A CA 2.133 54.166 52.037 -0.007 0.000 0.636 252 A CB -1.451 17.544 19.000 -0.009 0.000 0.810 252 A HN 0.986 9.136 8.150 0.000 0.000 0.448 253 D N -0.247 120.171 120.400 0.030 0.000 2.117 253 D HA -0.144 4.401 4.640 -0.159 0.000 0.197 253 D C 1.394 177.753 176.300 0.099 0.000 0.987 253 D CA 1.501 55.538 54.000 0.062 0.000 0.829 253 D CB -0.061 40.779 40.800 0.067 0.000 0.961 253 D HN 0.432 8.802 8.370 0.000 0.000 0.460 254 D N -0.081 120.386 120.400 0.110 0.000 2.097 254 D HA -0.126 4.419 4.640 -0.159 0.000 0.195 254 D C 2.307 178.746 176.300 0.231 0.000 0.989 254 D CA 0.786 54.907 54.000 0.202 0.000 0.827 254 D CB -0.226 40.677 40.800 0.172 0.000 0.966 254 D HN 0.380 8.750 8.370 0.000 0.000 0.456 255 I N 0.813 121.463 120.570 0.134 0.000 2.286 255 I HA -0.220 3.855 4.170 -0.159 0.000 0.248 255 I C 2.691 178.888 176.117 0.133 0.000 1.115 255 I CA 0.737 62.120 61.300 0.137 0.000 1.392 255 I CB -0.208 37.829 38.000 0.062 0.000 1.065 255 I HN -0.086 8.124 8.210 0.000 0.000 0.418 256 R N 1.248 121.808 120.500 0.100 0.000 2.073 256 R HA -0.139 4.106 4.340 -0.159 0.000 0.234 256 R C 2.367 178.721 176.300 0.091 0.000 1.134 256 R CA 1.757 57.905 56.100 0.080 0.000 0.952 256 R CB -0.578 29.758 30.300 0.060 0.000 0.850 256 R HN 0.393 8.663 8.270 0.000 0.000 0.433 257 G N 1.008 109.873 108.800 0.108 0.000 2.421 257 G HA2 -0.273 3.591 3.960 -0.159 0.000 0.216 257 G HA3 -0.273 3.591 3.960 -0.159 0.000 0.216 257 G C 1.324 176.293 174.900 0.115 0.000 1.171 257 G CA 0.790 45.947 45.100 0.096 0.000 0.775 257 G HN 0.343 8.633 8.290 0.000 0.000 0.543 258 I N 0.491 121.179 120.570 0.196 0.000 2.315 258 I HA -0.064 4.011 4.170 -0.159 0.000 0.248 258 I C 2.808 179.078 176.117 0.256 0.000 1.117 258 I CA 1.178 62.633 61.300 0.259 0.000 1.404 258 I CB -0.158 38.082 38.000 0.401 0.000 1.071 258 I HN 0.228 8.438 8.210 0.000 0.000 0.419 259 Q N -0.477 119.436 119.800 0.188 0.000 2.167 259 Q HA -0.143 4.101 4.340 -0.159 0.000 0.202 259 Q C 2.209 178.258 176.000 0.081 0.000 0.970 259 Q CA 1.646 57.533 55.803 0.141 0.000 0.855 259 Q CB -0.221 28.582 28.738 0.108 0.000 0.911 259 Q HN 0.660 8.930 8.270 0.000 0.000 0.438 260 S N -0.214 115.518 115.700 0.054 0.000 2.515 260 S HA 0.004 4.378 4.470 -0.159 0.000 0.231 260 S C 1.722 176.293 174.600 -0.049 0.000 0.987 260 S CA 0.411 58.616 58.200 0.009 0.000 0.936 260 S CB -0.061 63.144 63.200 0.008 0.000 0.766 260 S HN 0.260 8.570 8.310 0.000 0.000 0.528 261 L N -1.484 119.688 121.223 -0.084 0.000 2.253 261 L HA 0.255 4.499 4.340 -0.159 0.000 0.205 261 L C 1.682 178.216 176.870 -0.561 0.000 1.078 261 L CA 0.884 55.520 54.840 -0.340 0.000 0.805 261 L CB -0.165 41.631 42.059 -0.439 0.000 0.963 261 L HN 0.304 8.534 8.230 0.000 0.000 0.459 262 Y N -0.682 119.650 120.300 0.054 0.000 2.426 262 Y HA 0.407 4.862 4.550 -0.158 0.000 0.249 262 Y C 1.376 177.296 175.900 0.032 0.000 1.103 262 Y CA 0.243 58.367 58.100 0.040 0.000 1.256 262 Y CB 0.707 39.163 38.460 -0.007 0.000 1.208 262 Y HN 0.177 8.457 8.280 0.000 0.000 0.519 263 G N 0.672 109.551 108.800 0.133 0.000 2.568 263 G HA2 -0.275 3.590 3.960 -0.159 0.000 0.222 263 G HA3 -0.275 3.590 3.960 -0.159 0.000 0.222 263 G C -1.054 173.905 174.900 0.098 0.000 1.321 263 G CA -0.390 44.769 45.100 0.098 0.000 0.893 263 G HN 0.135 8.425 8.290 0.000 0.000 0.569 264 D N 1.795 122.242 120.400 0.078 0.000 2.382 264 D HA 0.336 4.880 4.640 -0.159 0.000 0.259 264 D C 0.025 176.362 176.300 0.062 0.000 1.224 264 D CA -1.160 52.879 54.000 0.065 0.000 0.894 264 D CB 1.230 42.063 40.800 0.054 0.000 1.127 264 D HN 0.125 8.495 8.370 0.000 0.000 0.487 265 P HA -0.117 4.303 4.420 0.000 0.000 0.222 265 P C 0.251 177.572 177.300 0.036 0.000 1.147 265 P CA 0.879 64.003 63.100 0.041 0.000 0.790 265 P CB 0.276 32.004 31.700 0.047 0.000 0.780 266 K N 0.027 120.450 120.400 0.039 0.000 2.596 266 K HA 0.188 4.413 4.320 -0.159 0.000 0.211 266 K C 0.535 177.158 176.600 0.040 0.000 1.046 266 K CA 0.095 56.404 56.287 0.035 0.000 1.202 266 K CB 0.285 32.804 32.500 0.031 0.000 0.925 266 K HN 0.323 8.573 8.250 0.000 0.000 0.486 267 E N 0.000 120.230 120.200 0.049 0.000 2.725 267 E HA 0.000 4.254 4.350 -0.159 0.000 0.291 267 E CA 0.000 56.434 56.400 0.057 0.000 0.976 267 E CB 0.000 29.734 29.700 0.056 0.000 0.812 267 E HN 0.000 8.360 8.360 0.000 0.000 0.440