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 3ljg_1_A DATA FIRST_RESID 105 DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT DATA SEQUENCE GMADILVVFA RGAHGDDHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT DATA SEQUENCE THSGGTNLFL TAVHEIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD DATA SEQUENCE IRGIQSLYG 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 32.559 32.600 -0.068 0.000 1.302 106 G N 3.784 112.538 108.800 -0.078 0.000 2.553 106 G HA2 0.663 4.641 3.960 0.030 0.000 0.278 106 G HA3 0.663 4.641 3.960 0.030 0.000 0.278 106 G C -2.667 172.166 174.900 -0.112 0.000 1.349 106 G CA -0.784 44.264 45.100 -0.088 0.000 1.037 106 G HN 0.510 8.800 8.290 0.000 0.000 0.508 107 P HA 0.293 4.713 4.420 0.000 0.000 0.271 107 P C -0.250 176.932 177.300 -0.198 0.000 1.218 107 P CA -0.079 62.922 63.100 -0.164 0.000 0.780 107 P CB 1.259 32.843 31.700 -0.193 0.000 0.901 108 V N -1.317 118.481 119.914 -0.193 0.000 3.001 108 V HA 0.552 4.690 4.120 0.030 0.000 0.314 108 V C -0.700 175.344 176.094 -0.084 0.000 1.099 108 V CA -1.437 60.775 62.300 -0.147 0.000 0.989 108 V CB 1.294 32.968 31.823 -0.248 0.000 1.040 108 V HN 0.421 8.611 8.190 0.000 0.000 0.434 109 W N 1.090 122.562 121.300 0.286 0.000 2.210 109 W HA 0.497 5.182 4.660 0.042 0.000 0.330 109 W C 1.253 177.901 176.519 0.214 0.000 1.334 109 W CA -0.309 57.172 57.345 0.227 0.000 1.227 109 W CB 0.433 30.023 29.460 0.217 0.000 1.178 109 W HN 0.485 8.665 8.180 0.000 0.000 0.560 110 R N 2.718 123.421 120.500 0.339 0.000 2.702 110 R HA 0.105 4.463 4.340 0.030 0.000 0.314 110 R C -0.257 176.124 176.300 0.135 0.000 1.152 110 R CA -0.080 56.131 56.100 0.185 0.000 1.097 110 R CB -0.244 30.116 30.300 0.101 0.000 1.343 110 R HN 0.479 8.749 8.270 0.000 0.000 0.575 111 K N -2.387 118.129 120.400 0.192 0.000 2.579 111 K HA 0.266 4.604 4.320 0.030 0.000 0.284 111 K C -0.516 176.170 176.600 0.143 0.000 0.990 111 K CA -0.906 55.419 56.287 0.063 0.000 0.880 111 K CB 1.082 33.631 32.500 0.081 0.000 1.488 111 K HN 0.012 8.262 8.250 0.000 0.000 0.425 112 H N -0.726 118.371 119.070 0.044 0.000 2.652 112 H HA 0.102 4.681 4.556 0.038 0.000 0.274 112 H C -0.959 174.309 175.328 -0.101 0.000 1.021 112 H CA -0.363 55.661 56.048 -0.040 0.000 1.187 112 H CB 0.565 30.322 29.762 -0.008 0.000 1.505 112 H HN 0.464 8.744 8.280 0.000 0.000 0.530 113 Y N 1.664 121.914 120.300 -0.083 0.000 2.342 113 Y HA 0.433 4.985 4.550 0.003 0.000 0.338 113 Y C -1.214 174.549 175.900 -0.227 0.000 0.965 113 Y CA -0.923 57.075 58.100 -0.170 0.000 1.159 113 Y CB 0.423 38.819 38.460 -0.106 0.000 1.157 113 Y HN -0.057 8.223 8.280 0.000 0.000 0.486 114 I N 6.261 126.366 120.570 -0.774 0.000 2.466 114 I HA 0.303 4.491 4.170 0.030 0.000 0.289 114 I C -0.386 175.333 176.117 -0.665 0.000 1.026 114 I CA -0.758 60.111 61.300 -0.719 0.000 1.078 114 I CB 2.410 40.052 38.000 -0.596 0.000 1.249 114 I HN 0.618 8.828 8.210 0.000 0.000 0.429 115 T N 2.445 116.640 114.554 -0.598 0.000 2.943 115 T HA 0.663 5.031 4.350 0.030 0.000 0.284 115 T C -0.706 173.871 174.700 -0.205 0.000 1.015 115 T CA -0.567 61.284 62.100 -0.415 0.000 1.042 115 T CB 1.532 70.183 68.868 -0.362 0.000 1.055 115 T HN 0.494 8.734 8.240 0.000 0.000 0.500 116 Y N -0.608 119.517 120.300 -0.291 0.000 2.576 116 Y HA 0.830 5.390 4.550 0.015 0.000 0.346 116 Y C -0.578 175.264 175.900 -0.097 0.000 1.018 116 Y CA -1.600 56.386 58.100 -0.191 0.000 1.050 116 Y CB 1.772 40.066 38.460 -0.276 0.000 1.280 116 Y HN 0.961 9.241 8.280 0.000 0.000 0.474 117 R N 3.074 123.629 120.500 0.091 0.000 2.621 117 R HA 0.613 4.971 4.340 0.030 0.000 0.284 117 R C -1.946 174.423 176.300 0.115 0.000 0.998 117 R CA -0.785 55.327 56.100 0.020 0.000 0.895 117 R CB 1.605 31.902 30.300 -0.004 0.000 1.195 117 R HN 0.958 9.228 8.270 0.000 0.000 0.450 118 I N 4.592 125.207 120.570 0.074 0.000 2.281 118 I HA 0.048 4.236 4.170 0.030 0.000 0.293 118 I C 1.037 177.126 176.117 -0.047 0.000 1.085 118 I CA -0.245 61.038 61.300 -0.028 0.000 1.257 118 I CB 1.098 38.997 38.000 -0.168 0.000 1.430 118 I HN 0.765 8.975 8.210 0.000 0.000 0.489 119 N N 5.738 124.432 118.700 -0.010 0.000 2.120 119 N HA -0.142 4.616 4.740 0.030 0.000 0.188 119 N C 0.201 175.738 175.510 0.045 0.000 1.024 119 N CA 1.242 54.311 53.050 0.031 0.000 0.852 119 N CB 0.291 38.805 38.487 0.046 0.000 1.003 119 N HN 0.787 9.167 8.380 0.000 0.000 0.424 120 N N -2.298 116.406 118.700 0.006 0.000 2.927 120 N HA 0.075 4.834 4.740 0.030 0.000 0.248 120 N C -1.900 173.594 175.510 -0.026 0.000 1.443 120 N CA -0.585 52.515 53.050 0.083 0.000 0.870 120 N CB 0.512 39.080 38.487 0.135 0.000 1.444 120 N HN -0.023 8.357 8.380 0.000 0.000 0.519 121 Y N -0.252 120.079 120.300 0.052 0.000 2.376 121 Y HA 0.341 4.908 4.550 0.029 0.000 0.340 121 Y C 0.930 176.607 175.900 -0.371 0.000 0.965 121 Y CA -0.661 57.354 58.100 -0.142 0.000 1.078 121 Y CB 2.054 40.455 38.460 -0.098 0.000 1.193 121 Y HN 0.590 8.870 8.280 0.000 0.000 0.452 122 T N 5.138 119.178 114.554 -0.857 0.000 2.928 122 T HA 0.057 4.425 4.350 0.030 0.000 0.305 122 T C -1.442 173.113 174.700 -0.242 0.000 1.035 122 T CA -1.203 60.505 62.100 -0.654 0.000 1.145 122 T CB 0.598 68.891 68.868 -0.958 0.000 0.963 122 T HN 0.510 8.750 8.240 0.000 0.000 0.545 123 P HA 0.098 4.518 4.420 0.000 0.000 0.245 123 P C 0.486 177.777 177.300 -0.015 0.000 1.212 123 P CA 0.306 63.388 63.100 -0.029 0.000 0.774 123 P CB 0.242 31.953 31.700 0.018 0.000 0.999 124 D N -0.335 120.033 120.400 -0.054 0.000 2.219 124 D HA -0.012 4.646 4.640 0.030 0.000 0.205 124 D C 1.096 177.306 176.300 -0.150 0.000 0.970 124 D CA 1.209 55.147 54.000 -0.103 0.000 0.851 124 D CB -0.085 40.514 40.800 -0.335 0.000 0.943 124 D HN 0.301 8.671 8.370 0.000 0.000 0.488 125 M N -0.409 119.119 119.600 -0.121 0.000 2.619 125 M HA 0.243 4.741 4.480 0.030 0.000 0.297 125 M C -0.408 175.867 176.300 -0.042 0.000 1.229 125 M CA -0.697 54.554 55.300 -0.081 0.000 0.860 125 M CB 2.521 35.069 32.600 -0.087 0.000 1.741 125 M HN -0.334 7.956 8.290 0.000 0.000 0.462 126 N N 0.868 119.556 118.700 -0.019 0.000 2.454 126 N HA 0.024 4.782 4.740 0.030 0.000 0.254 126 N C 0.773 176.266 175.510 -0.028 0.000 1.228 126 N CA -0.073 52.961 53.050 -0.026 0.000 0.900 126 N CB 0.905 39.383 38.487 -0.015 0.000 1.089 126 N HN 0.552 8.932 8.380 0.000 0.000 0.449 127 R N 2.041 122.485 120.500 -0.094 0.000 2.091 127 R HA -0.221 4.137 4.340 0.030 0.000 0.238 127 R C 0.780 177.063 176.300 -0.029 0.000 1.136 127 R CA 1.695 57.685 56.100 -0.183 0.000 0.959 127 R CB 0.049 30.076 30.300 -0.455 0.000 0.856 127 R HN 0.584 8.854 8.270 0.000 0.000 0.437 128 E N 0.710 120.897 120.200 -0.022 0.000 2.153 128 E HA -0.157 4.211 4.350 0.030 0.000 0.194 128 E C 1.552 178.211 176.600 0.098 0.000 0.988 128 E CA 1.511 57.932 56.400 0.036 0.000 0.811 128 E CB -0.148 29.552 29.700 -0.001 0.000 0.746 128 E HN 0.427 8.787 8.360 0.000 0.000 0.466 129 D N -0.505 119.942 120.400 0.077 0.000 2.183 129 D HA -0.065 4.593 4.640 0.030 0.000 0.203 129 D C 1.889 178.284 176.300 0.158 0.000 0.969 129 D CA 0.521 54.589 54.000 0.113 0.000 0.842 129 D CB -0.039 40.800 40.800 0.064 0.000 0.957 129 D HN 0.042 8.412 8.370 0.000 0.000 0.484 130 V N 1.513 121.517 119.914 0.149 0.000 2.270 130 V HA -0.207 3.931 4.120 0.030 0.000 0.245 130 V C 1.900 178.112 176.094 0.195 0.000 1.043 130 V CA 1.643 64.037 62.300 0.156 0.000 1.014 130 V CB -0.404 31.559 31.823 0.234 0.000 0.645 130 V HN 0.047 8.237 8.190 0.000 0.000 0.447 131 D N -0.951 119.619 120.400 0.284 0.000 2.116 131 D HA -0.240 4.418 4.640 0.030 0.000 0.193 131 D C 1.917 178.361 176.300 0.240 0.000 0.998 131 D CA 1.868 56.033 54.000 0.276 0.000 0.836 131 D CB -0.344 40.615 40.800 0.266 0.000 0.951 131 D HN 0.609 8.979 8.370 0.000 0.000 0.449 132 Y N 1.162 121.525 120.300 0.105 0.000 2.163 132 Y HA -0.167 4.405 4.550 0.035 0.000 0.288 132 Y C 2.323 178.266 175.900 0.071 0.000 1.136 132 Y CA 1.838 59.983 58.100 0.076 0.000 1.147 132 Y CB -0.170 38.313 38.460 0.038 0.000 0.987 132 Y HN -0.043 8.237 8.280 0.000 0.000 0.509 133 A N 0.568 123.444 122.820 0.092 0.000 1.883 133 A HA -0.195 4.143 4.320 0.030 0.000 0.217 133 A C 2.092 179.686 177.584 0.017 0.000 1.186 133 A CA 1.981 54.048 52.037 0.051 0.000 0.624 133 A CB -0.918 18.143 19.000 0.102 0.000 0.822 133 A HN 0.515 8.665 8.150 0.000 0.000 0.444 134 I N -0.506 120.054 120.570 -0.016 0.000 2.202 134 I HA -0.170 4.018 4.170 0.030 0.000 0.242 134 I C 2.539 178.644 176.117 -0.020 0.000 1.091 134 I CA 1.712 62.962 61.300 -0.084 0.000 1.368 134 I CB -1.277 36.693 38.000 -0.051 0.000 1.058 134 I HN 0.451 8.661 8.210 0.000 0.000 0.410 135 R N 1.131 121.676 120.500 0.074 0.000 2.081 135 R HA -0.170 4.188 4.340 0.030 0.000 0.235 135 R C 2.231 178.555 176.300 0.039 0.000 1.131 135 R CA 1.291 57.470 56.100 0.132 0.000 0.960 135 R CB 0.081 30.471 30.300 0.150 0.000 0.856 135 R HN 0.153 8.423 8.270 0.000 0.000 0.436 136 K N 0.215 120.542 120.400 -0.122 0.000 2.097 136 K HA -0.048 4.290 4.320 0.030 0.000 0.205 136 K C 1.964 178.661 176.600 0.163 0.000 1.050 136 K CA 1.256 57.481 56.287 -0.103 0.000 0.938 136 K CB -0.331 31.898 32.500 -0.452 0.000 0.718 136 K HN 0.269 8.519 8.250 0.000 0.000 0.442 137 A N 0.550 123.446 122.820 0.128 0.000 1.902 137 A HA -0.113 4.225 4.320 0.030 0.000 0.217 137 A C 2.131 179.594 177.584 -0.202 0.000 1.181 137 A CA 1.168 53.127 52.037 -0.130 0.000 0.623 137 A CB -0.756 18.036 19.000 -0.347 0.000 0.818 137 A HN 0.207 8.357 8.150 0.000 0.000 0.443 138 F N -0.207 119.629 119.950 -0.190 0.000 2.171 138 F HA -0.199 4.342 4.527 0.024 0.000 0.300 138 F C 2.678 178.478 175.800 -0.000 0.000 1.090 138 F CA 1.787 59.601 58.000 -0.310 0.000 1.293 138 F CB -0.185 38.474 39.000 -0.567 0.000 1.013 138 F HN 0.339 8.639 8.300 0.000 0.000 0.486 139 Q N 0.396 120.329 119.800 0.222 0.000 2.124 139 Q HA -0.174 4.184 4.340 0.030 0.000 0.202 139 Q C 2.216 178.302 176.000 0.145 0.000 0.977 139 Q CA 1.615 57.542 55.803 0.207 0.000 0.850 139 Q CB -0.155 28.663 28.738 0.133 0.000 0.901 139 Q HN 0.284 8.554 8.270 0.000 0.000 0.429 140 V N -0.125 119.818 119.914 0.049 0.000 2.324 140 V HA -0.291 3.847 4.120 0.030 0.000 0.250 140 V C 1.596 177.606 176.094 -0.139 0.000 1.060 140 V CA 2.224 64.464 62.300 -0.101 0.000 1.042 140 V CB -0.656 31.002 31.823 -0.276 0.000 0.650 140 V HN 0.528 8.718 8.190 0.000 0.000 0.450 141 W N 0.196 121.561 121.300 0.108 0.000 2.523 141 W HA -0.074 4.592 4.660 0.010 0.000 0.278 141 W C 2.867 179.517 176.519 0.219 0.000 1.236 141 W CA 0.949 58.379 57.345 0.142 0.000 1.306 141 W CB -0.533 28.994 29.460 0.111 0.000 1.101 141 W HN 0.309 8.489 8.180 0.000 0.000 0.577 142 S N 0.100 116.112 115.700 0.520 0.000 2.399 142 S HA -0.218 4.270 4.470 0.030 0.000 0.231 142 S C 1.311 176.025 174.600 0.189 0.000 1.022 142 S CA 1.476 59.889 58.200 0.354 0.000 0.983 142 S CB -1.065 62.359 63.200 0.375 0.000 0.803 142 S HN 0.423 8.733 8.310 0.000 0.000 0.480 143 N N 1.058 119.855 118.700 0.162 0.000 2.443 143 N HA -0.034 4.724 4.740 0.030 0.000 0.184 143 N C 1.120 176.679 175.510 0.081 0.000 1.037 143 N CA 1.224 54.331 53.050 0.095 0.000 0.896 143 N CB -0.028 38.495 38.487 0.061 0.000 0.959 143 N HN 0.605 8.985 8.380 0.000 0.000 0.442 144 V N -3.317 116.667 119.914 0.117 0.000 3.252 144 V HA 0.295 4.433 4.120 0.030 0.000 0.320 144 V C 0.247 176.419 176.094 0.130 0.000 1.459 144 V CA -0.298 62.069 62.300 0.111 0.000 1.095 144 V CB 0.044 31.934 31.823 0.111 0.000 0.997 144 V HN 0.084 8.274 8.190 0.000 0.000 0.469 145 T N -3.353 111.270 114.554 0.116 0.000 2.838 145 T HA 0.647 5.015 4.350 0.030 0.000 0.292 145 T C -2.584 172.094 174.700 -0.036 0.000 1.113 145 T CA -1.036 61.103 62.100 0.066 0.000 1.008 145 T CB 1.541 70.455 68.868 0.077 0.000 1.259 145 T HN 0.003 8.243 8.240 0.000 0.000 0.520 146 P HA 0.284 4.704 4.420 0.000 0.000 0.245 146 P C 0.097 177.204 177.300 -0.321 0.000 1.212 146 P CA -0.058 62.884 63.100 -0.262 0.000 0.774 146 P CB -0.131 31.273 31.700 -0.492 0.000 0.999 147 L N 0.289 121.311 121.223 -0.335 0.000 2.426 147 L HA 0.190 4.548 4.340 0.030 0.000 0.271 147 L C 0.823 177.388 176.870 -0.508 0.000 1.169 147 L CA 0.177 54.733 54.840 -0.473 0.000 0.836 147 L CB 0.251 41.940 42.059 -0.615 0.000 1.112 147 L HN -0.145 8.085 8.230 0.000 0.000 0.465 148 K N 2.990 123.046 120.400 -0.573 0.000 2.316 148 K HA 0.619 4.957 4.320 0.030 0.000 0.251 148 K C -1.481 174.722 176.600 -0.661 0.000 0.934 148 K CA -0.608 55.425 56.287 -0.424 0.000 0.802 148 K CB 2.267 34.725 32.500 -0.071 0.000 1.171 148 K HN 0.166 8.416 8.250 0.000 0.000 0.426 149 F N 0.328 120.260 119.950 -0.030 0.000 2.507 149 F HA 0.374 4.928 4.527 0.044 0.000 0.325 149 F C 0.057 175.813 175.800 -0.075 0.000 1.116 149 F CA -0.673 57.221 58.000 -0.177 0.000 0.930 149 F CB 2.310 41.104 39.000 -0.344 0.000 1.146 149 F HN 0.255 8.555 8.300 0.000 0.000 0.447 150 S N 2.084 117.777 115.700 -0.011 0.000 2.532 150 S HA 0.364 4.852 4.470 0.030 0.000 0.299 150 S C -0.722 173.624 174.600 -0.422 0.000 1.105 150 S CA -0.996 57.164 58.200 -0.066 0.000 1.018 150 S CB 1.733 64.988 63.200 0.091 0.000 1.021 150 S HN 0.551 8.861 8.310 0.000 0.000 0.483 151 K N 3.854 123.886 120.400 -0.613 0.000 2.339 151 K HA 0.404 4.742 4.320 0.030 0.000 0.286 151 K C -0.376 175.969 176.600 -0.425 0.000 1.050 151 K CA -0.272 55.443 56.287 -0.954 0.000 0.956 151 K CB 0.137 32.224 32.500 -0.689 0.000 0.990 151 K HN 0.700 8.950 8.250 0.000 0.000 0.475 152 I N 1.146 121.496 120.570 -0.367 0.000 2.646 152 I HA 0.326 4.514 4.170 0.030 0.000 0.299 152 I C -0.437 175.610 176.117 -0.116 0.000 1.036 152 I CA -0.840 60.355 61.300 -0.174 0.000 1.074 152 I CB 2.197 40.122 38.000 -0.124 0.000 1.258 152 I HN 0.648 8.858 8.210 0.000 0.000 0.430 153 N N 1.914 120.582 118.700 -0.055 0.000 2.236 153 N HA 0.147 4.905 4.740 0.030 0.000 0.196 153 N C -0.040 175.471 175.510 0.002 0.000 1.114 153 N CA 0.059 53.103 53.050 -0.010 0.000 0.859 153 N CB 0.746 39.239 38.487 0.010 0.000 0.982 153 N HN 0.772 9.152 8.380 0.000 0.000 0.493 154 T N -1.536 113.011 114.554 -0.011 0.000 2.658 154 T HA 0.533 4.901 4.350 0.030 0.000 0.305 154 T C -0.723 173.971 174.700 -0.009 0.000 1.551 154 T CA 0.225 62.324 62.100 -0.002 0.000 0.985 154 T CB 0.949 69.822 68.868 0.007 0.000 1.731 154 T HN 0.299 8.539 8.240 0.000 0.000 0.486 155 G N 1.277 110.076 108.800 -0.001 0.000 2.545 155 G HA2 0.164 4.142 3.960 0.030 0.000 0.216 155 G HA3 0.164 4.142 3.960 0.030 0.000 0.216 155 G C -0.628 174.270 174.900 -0.003 0.000 1.314 155 G CA 0.169 45.268 45.100 -0.002 0.000 0.906 155 G HN 1.546 9.836 8.290 0.000 0.000 0.563 156 M N -0.931 118.666 119.600 -0.006 0.000 2.027 156 M HA 0.865 5.363 4.480 0.030 0.000 0.329 156 M C 0.123 176.410 176.300 -0.022 0.000 0.971 156 M CA -0.441 54.857 55.300 -0.003 0.000 0.933 156 M CB 1.085 33.691 32.600 0.009 0.000 1.392 156 M HN 1.992 10.282 8.290 0.000 0.000 0.394 157 A N 1.722 124.526 122.820 -0.026 0.000 2.407 157 A HA 0.384 4.723 4.320 0.030 0.000 0.248 157 A C 0.632 178.194 177.584 -0.037 0.000 1.082 157 A CA -0.429 51.575 52.037 -0.055 0.000 0.785 157 A CB 0.273 19.250 19.000 -0.038 0.000 1.020 157 A HN 0.860 9.010 8.150 0.000 0.000 0.489 158 D N 0.706 121.037 120.400 -0.114 0.000 2.097 158 D HA -0.036 4.622 4.640 0.030 0.000 0.197 158 D C 0.244 176.562 176.300 0.031 0.000 0.984 158 D CA 1.569 55.496 54.000 -0.122 0.000 0.826 158 D CB 0.041 40.518 40.800 -0.538 0.000 0.973 158 D HN 0.536 8.906 8.370 0.000 0.000 0.460 159 I N 2.474 123.062 120.570 0.031 0.000 2.359 159 I HA 0.070 4.258 4.170 0.030 0.000 0.284 159 I C -0.677 175.545 176.117 0.175 0.000 1.018 159 I CA -0.651 60.746 61.300 0.162 0.000 1.173 159 I CB 1.660 39.795 38.000 0.226 0.000 1.326 159 I HN -0.235 7.975 8.210 0.000 0.000 0.462 160 L N 7.557 128.877 121.223 0.163 0.000 2.290 160 L HA 0.361 4.719 4.340 0.030 0.000 0.284 160 L C 0.097 177.071 176.870 0.172 0.000 1.078 160 L CA -0.399 54.534 54.840 0.155 0.000 0.815 160 L CB 1.208 43.355 42.059 0.147 0.000 1.162 160 L HN 0.216 8.446 8.230 0.000 0.000 0.435 161 V N 5.122 125.121 119.914 0.143 0.000 2.370 161 V HA 0.499 4.637 4.120 0.030 0.000 0.279 161 V C 0.191 176.288 176.094 0.006 0.000 1.029 161 V CA -0.522 61.832 62.300 0.090 0.000 0.870 161 V CB 1.987 33.829 31.823 0.033 0.000 0.984 161 V HN 0.498 8.688 8.190 0.000 0.000 0.451 162 V N 5.492 125.405 119.914 -0.001 0.000 2.709 162 V HA 0.549 4.687 4.120 0.030 0.000 0.308 162 V C -0.880 175.090 176.094 -0.208 0.000 1.062 162 V CA -0.673 61.591 62.300 -0.060 0.000 0.901 162 V CB 2.106 33.866 31.823 -0.104 0.000 1.003 162 V HN 0.655 8.845 8.190 0.000 0.000 0.425 163 F N 2.902 122.851 119.950 -0.001 0.000 2.427 163 F HA 0.852 5.396 4.527 0.029 0.000 0.346 163 F C 0.490 176.312 175.800 0.036 0.000 1.120 163 F CA -0.150 57.863 58.000 0.022 0.000 1.033 163 F CB 1.840 40.813 39.000 -0.046 0.000 1.126 163 F HN 0.665 8.965 8.300 0.000 0.000 0.462 164 A N 3.770 126.718 122.820 0.215 0.000 2.588 164 A HA 0.860 5.198 4.320 0.030 0.000 0.290 164 A C -1.457 176.279 177.584 0.252 0.000 1.136 164 A CA -0.950 51.171 52.037 0.140 0.000 0.681 164 A CB 2.091 21.046 19.000 -0.075 0.000 1.282 164 A HN 0.704 8.854 8.150 0.000 0.000 0.421 165 R N -0.088 120.565 120.500 0.255 0.000 2.686 165 R HA 0.546 4.904 4.340 0.030 0.000 0.286 165 R C 0.781 177.300 176.300 0.364 0.000 0.969 165 R CA 0.600 56.886 56.100 0.311 0.000 0.898 165 R CB 1.457 31.883 30.300 0.209 0.000 1.183 165 R HN 2.371 10.641 8.270 0.000 0.000 0.456 166 G N 2.478 111.525 108.800 0.411 0.000 2.634 166 G HA2 -0.387 3.591 3.960 0.030 0.000 0.309 166 G HA3 -0.387 3.591 3.960 0.030 0.000 0.309 166 G C -0.266 174.822 174.900 0.314 0.000 1.265 166 G CA 0.220 45.513 45.100 0.321 0.000 0.998 166 G HN 0.920 9.210 8.290 0.000 0.000 0.551 167 A N 1.479 124.399 122.820 0.167 0.000 2.396 167 A HA 0.576 4.914 4.320 0.030 0.000 0.279 167 A C 0.744 178.383 177.584 0.091 0.000 1.165 167 A CA 0.900 52.968 52.037 0.053 0.000 0.824 167 A CB -0.276 18.733 19.000 0.015 0.000 1.100 167 A HN 1.608 9.758 8.150 0.000 0.000 0.516 168 H N 2.046 121.118 119.070 0.004 0.000 2.665 168 H HA 0.402 4.976 4.556 0.030 0.000 0.248 168 H C 0.711 176.054 175.328 0.025 0.000 1.175 168 H CA 0.199 56.258 56.048 0.020 0.000 0.952 168 H CB -0.224 29.549 29.762 0.020 0.000 1.883 168 H HN 1.322 9.602 8.280 0.000 0.000 0.623 169 G N 1.473 110.202 108.800 -0.119 0.000 2.179 169 G HA2 -0.256 3.722 3.960 0.030 0.000 0.220 169 G HA3 -0.256 3.722 3.960 0.030 0.000 0.220 169 G C -0.390 174.482 174.900 -0.046 0.000 0.990 169 G CA 0.220 45.293 45.100 -0.045 0.000 0.646 169 G HN 0.750 9.040 8.290 0.000 0.000 0.517 170 D N -1.212 119.106 120.400 -0.137 0.000 2.758 170 D HA 0.571 5.229 4.640 0.030 0.000 0.279 170 D C -0.202 176.042 176.300 -0.093 0.000 1.111 170 D CA -0.612 53.393 54.000 0.008 0.000 1.109 170 D CB 0.144 41.137 40.800 0.321 0.000 1.428 170 D HN -0.183 8.187 8.370 0.000 0.000 0.586 171 D N -1.324 119.048 120.400 -0.048 0.000 2.395 171 D HA 0.091 4.749 4.640 0.030 0.000 0.226 171 D C -0.320 175.624 176.300 -0.594 0.000 1.146 171 D CA 0.150 53.977 54.000 -0.288 0.000 0.830 171 D CB -0.127 40.499 40.800 -0.290 0.000 0.958 171 D HN 0.342 8.712 8.370 0.000 0.000 0.501 172 H N 0.058 118.924 119.070 -0.341 0.000 2.471 172 H HA 0.433 5.008 4.556 0.032 0.000 0.234 172 H C 0.114 175.127 175.328 -0.525 0.000 1.388 172 H CA -0.564 55.167 56.048 -0.528 0.000 1.198 172 H CB 0.372 29.492 29.762 -1.071 0.000 1.714 172 H HN -0.007 8.273 8.280 0.000 0.000 0.536 173 A N 1.301 123.958 122.820 -0.271 0.000 2.531 173 A HA 0.228 4.566 4.320 0.030 0.000 0.236 173 A C 0.084 177.670 177.584 0.002 0.000 1.062 173 A CA 0.191 52.132 52.037 -0.160 0.000 0.760 173 A CB 0.009 18.968 19.000 -0.068 0.000 0.995 173 A HN 0.421 8.571 8.150 0.000 0.000 0.501 174 F N 0.024 120.116 119.950 0.236 0.000 2.352 174 F HA 0.321 4.866 4.527 0.029 0.000 0.304 174 F C 1.123 176.988 175.800 0.109 0.000 1.215 174 F CA -0.111 57.994 58.000 0.175 0.000 1.121 174 F CB 0.997 40.112 39.000 0.192 0.000 1.329 174 F HN 0.699 8.999 8.300 0.000 0.000 0.528 175 D N -0.798 119.791 120.400 0.314 0.000 2.620 175 D HA 0.343 5.001 4.640 0.030 0.000 0.260 175 D C 0.370 176.735 176.300 0.109 0.000 1.367 175 D CA 0.157 54.256 54.000 0.165 0.000 0.805 175 D CB 0.170 41.046 40.800 0.126 0.000 1.096 175 D HN 0.790 9.160 8.370 0.000 0.000 0.488 176 G N 1.044 109.914 108.800 0.116 0.000 2.741 176 G HA2 -0.267 3.711 3.960 0.030 0.000 0.222 176 G HA3 -0.267 3.711 3.960 0.030 0.000 0.222 176 G C -0.460 174.449 174.900 0.014 0.000 1.364 176 G CA -0.474 44.664 45.100 0.064 0.000 0.866 176 G HN 0.494 8.784 8.290 0.000 0.000 0.555 177 K N 0.780 121.175 120.400 -0.008 0.000 2.448 177 K HA 0.484 4.822 4.320 0.030 0.000 0.278 177 K C 1.124 177.694 176.600 -0.049 0.000 1.009 177 K CA 1.344 57.602 56.287 -0.049 0.000 0.995 177 K CB -0.134 32.337 32.500 -0.047 0.000 0.917 177 K HN 2.526 10.776 8.250 0.000 0.000 0.481 178 G N 2.205 110.955 108.800 -0.084 0.000 2.698 178 G HA2 0.087 4.065 3.960 0.030 0.000 0.225 178 G HA3 0.087 4.065 3.960 0.030 0.000 0.225 178 G C 0.453 175.329 174.900 -0.041 0.000 1.345 178 G CA -0.442 44.620 45.100 -0.064 0.000 0.871 178 G HN 1.345 9.635 8.290 0.000 0.000 0.540 179 G N -0.592 108.198 108.800 -0.016 0.000 2.591 179 G HA2 -0.068 3.910 3.960 0.030 0.000 0.298 179 G HA3 -0.068 3.910 3.960 0.030 0.000 0.298 179 G C 0.879 175.784 174.900 0.008 0.000 1.195 179 G CA 0.890 45.996 45.100 0.009 0.000 0.989 179 G HN 2.202 10.492 8.290 0.000 0.000 0.551 180 I N 1.882 122.480 120.570 0.047 0.000 2.618 180 I HA 0.311 4.500 4.170 0.030 0.000 0.284 180 I C 1.531 177.642 176.117 -0.010 0.000 1.146 180 I CA -0.220 61.124 61.300 0.074 0.000 1.425 180 I CB 0.449 38.562 38.000 0.189 0.000 1.383 180 I HN 0.478 8.688 8.210 0.000 0.000 0.562 181 L N 7.835 129.047 121.223 -0.019 0.000 2.408 181 L HA 0.471 4.829 4.340 0.030 0.000 0.215 181 L C 0.593 177.464 176.870 0.003 0.000 1.081 181 L CA 0.232 55.041 54.840 -0.052 0.000 0.840 181 L CB -0.218 41.810 42.059 -0.052 0.000 1.002 181 L HN 0.751 8.981 8.230 0.000 0.000 0.468 182 A N -0.852 121.984 122.820 0.026 0.000 2.544 182 A HA 0.602 4.940 4.320 0.030 0.000 0.291 182 A C -1.693 176.004 177.584 0.189 0.000 1.055 182 A CA -0.532 51.491 52.037 -0.023 0.000 0.651 182 A CB 0.884 19.660 19.000 -0.374 0.000 1.296 182 A HN 0.388 8.538 8.150 0.000 0.000 0.431 183 H N -1.369 117.687 119.070 -0.022 0.000 3.017 183 H HA 0.929 5.504 4.556 0.032 0.000 0.346 183 H C -0.844 174.238 175.328 -0.411 0.000 1.286 183 H CA -0.422 55.513 56.048 -0.188 0.000 1.120 183 H CB 1.534 31.156 29.762 -0.233 0.000 1.860 183 H HN 1.840 10.120 8.280 0.000 0.000 0.542 184 A N 1.368 123.810 122.820 -0.630 0.000 2.549 184 A HA 0.582 4.920 4.320 0.030 0.000 0.297 184 A C -1.818 175.388 177.584 -0.629 0.000 1.061 184 A CA -0.827 50.824 52.037 -0.643 0.000 0.690 184 A CB 1.004 19.829 19.000 -0.292 0.000 1.287 184 A HN 0.445 8.595 8.150 0.000 0.000 0.402 185 F N 1.238 120.994 119.950 -0.323 0.000 2.384 185 F HA 0.530 5.073 4.527 0.028 0.000 0.338 185 F C 1.444 177.146 175.800 -0.164 0.000 1.103 185 F CA 0.520 58.380 58.000 -0.232 0.000 1.157 185 F CB 1.375 40.260 39.000 -0.191 0.000 1.167 185 F HN 0.754 9.054 8.300 0.000 0.000 0.529 186 G N 1.950 110.749 108.800 -0.003 0.000 2.684 186 G HA2 0.347 4.325 3.960 0.030 0.000 0.255 186 G HA3 0.347 4.325 3.960 0.030 0.000 0.255 186 G C -2.744 172.043 174.900 -0.189 0.000 1.219 186 G CA -1.353 43.694 45.100 -0.087 0.000 0.901 186 G HN 0.335 8.625 8.290 0.000 0.000 0.548 187 P HA 0.347 4.767 4.420 0.000 0.000 0.264 187 P C 0.476 177.339 177.300 -0.728 0.000 1.183 187 P CA 1.005 63.448 63.100 -1.096 0.000 0.763 187 P CB 0.959 31.833 31.700 -1.377 0.000 0.807 188 G N 0.761 109.109 108.800 -0.753 0.000 2.321 188 G HA2 0.363 4.341 3.960 0.030 0.000 0.298 188 G HA3 0.363 4.341 3.960 0.030 0.000 0.298 188 G C -0.796 174.046 174.900 -0.098 0.000 1.385 188 G CA -0.368 44.548 45.100 -0.307 0.000 0.856 188 G HN 0.544 8.834 8.290 0.000 0.000 0.584 189 S N -0.455 115.229 115.700 -0.027 0.000 2.624 189 S HA 0.739 5.227 4.470 0.030 0.000 0.263 189 S C 1.555 176.158 174.600 0.004 0.000 1.287 189 S CA 0.966 59.190 58.200 0.040 0.000 0.990 189 S CB 1.082 64.295 63.200 0.022 0.000 0.950 189 S HN 2.847 11.157 8.310 0.000 0.000 0.561 190 G N 1.460 110.273 108.800 0.022 0.000 2.596 190 G HA2 -0.345 3.633 3.960 0.030 0.000 0.304 190 G HA3 -0.345 3.633 3.960 0.030 0.000 0.304 190 G C 0.698 175.569 174.900 -0.048 0.000 1.189 190 G CA 0.438 45.527 45.100 -0.017 0.000 0.986 190 G HN 1.187 9.477 8.290 0.000 0.000 0.548 191 I N 3.255 123.724 120.570 -0.168 0.000 2.614 191 I HA 0.163 4.352 4.170 0.030 0.000 0.258 191 I C 2.047 177.968 176.117 -0.328 0.000 1.189 191 I CA 1.098 62.193 61.300 -0.342 0.000 1.462 191 I CB -0.755 36.819 38.000 -0.709 0.000 1.092 191 I HN 0.740 8.950 8.210 0.000 0.000 0.442 192 G N 0.020 108.711 108.800 -0.181 0.000 2.321 192 G HA2 0.258 4.236 3.960 0.030 0.000 0.237 192 G HA3 0.258 4.236 3.960 0.030 0.000 0.237 192 G C 1.066 176.049 174.900 0.139 0.000 1.282 192 G CA 0.187 45.254 45.100 -0.055 0.000 0.886 192 G HN 0.667 8.957 8.290 0.000 0.000 0.528 193 G N 1.962 110.880 108.800 0.197 0.000 2.267 193 G HA2 -0.280 3.698 3.960 0.030 0.000 0.257 193 G HA3 -0.280 3.698 3.960 0.030 0.000 0.257 193 G C 0.309 175.367 174.900 0.263 0.000 0.998 193 G CA 0.566 45.901 45.100 0.392 0.000 0.620 193 G HN 0.832 9.122 8.290 0.000 0.000 0.529 194 D N 1.120 121.645 120.400 0.208 0.000 2.372 194 D HA 0.592 5.250 4.640 0.030 0.000 0.243 194 D C 0.490 176.761 176.300 -0.049 0.000 1.121 194 D CA 1.019 55.102 54.000 0.137 0.000 0.898 194 D CB 1.344 42.243 40.800 0.166 0.000 1.202 194 D HN 0.842 9.212 8.370 0.000 0.000 0.428 195 A N 2.514 125.301 122.820 -0.056 0.000 2.319 195 A HA 0.452 4.790 4.320 0.030 0.000 0.310 195 A C -0.939 176.540 177.584 -0.174 0.000 1.152 195 A CA -0.632 51.250 52.037 -0.260 0.000 0.783 195 A CB 0.490 19.394 19.000 -0.160 0.000 1.184 195 A HN 0.664 8.814 8.150 0.000 0.000 0.474 196 H N 1.179 119.919 119.070 -0.550 0.000 2.466 196 H HA 0.521 5.095 4.556 0.030 0.000 0.338 196 H C -1.482 173.602 175.328 -0.408 0.000 1.091 196 H CA -0.449 55.406 56.048 -0.322 0.000 1.207 196 H CB 1.702 31.362 29.762 -0.170 0.000 1.466 196 H HN 0.603 8.883 8.280 0.000 0.000 0.493 197 F N 1.157 121.008 119.950 -0.165 0.000 2.458 197 F HA 0.089 4.632 4.527 0.027 0.000 0.336 197 F C 0.409 176.116 175.800 -0.155 0.000 1.114 197 F CA -0.976 56.825 58.000 -0.331 0.000 0.987 197 F CB 1.317 39.669 39.000 -1.080 0.000 1.130 197 F HN 0.516 8.816 8.300 0.000 0.000 0.458 198 D N 2.638 122.891 120.400 -0.245 0.000 2.338 198 D HA -0.003 4.655 4.640 0.030 0.000 0.255 198 D C 1.006 177.458 176.300 0.253 0.000 1.237 198 D CA 0.223 53.877 54.000 -0.576 0.000 0.883 198 D CB 1.003 41.183 40.800 -1.034 0.000 1.087 198 D HN 0.574 8.944 8.370 0.000 0.000 0.485 199 E N 2.536 122.922 120.200 0.310 0.000 2.333 199 E HA -0.143 4.225 4.350 0.030 0.000 0.198 199 E C 0.678 177.405 176.600 0.212 0.000 1.007 199 E CA 0.878 57.513 56.400 0.393 0.000 0.845 199 E CB 0.133 30.007 29.700 0.291 0.000 0.766 199 E HN 0.431 8.791 8.360 0.000 0.000 0.507 200 D N 0.583 121.047 120.400 0.107 0.000 2.371 200 D HA -0.065 4.593 4.640 0.030 0.000 0.221 200 D C 0.034 176.300 176.300 -0.057 0.000 0.986 200 D CA 0.496 54.519 54.000 0.038 0.000 0.899 200 D CB 0.060 40.885 40.800 0.040 0.000 0.902 200 D HN 0.229 8.599 8.370 0.000 0.000 0.530 201 E N -0.088 120.009 120.200 -0.171 0.000 2.345 201 E HA 0.136 4.504 4.350 0.030 0.000 0.259 201 E C -0.356 175.976 176.600 -0.446 0.000 1.117 201 E CA -0.591 55.533 56.400 -0.459 0.000 0.913 201 E CB 0.731 29.823 29.700 -1.013 0.000 1.057 201 E HN -0.043 8.317 8.360 0.000 0.000 0.432 202 F N 1.693 121.299 119.950 -0.573 0.000 2.313 202 F HA 0.262 4.809 4.527 0.032 0.000 0.369 202 F C -0.901 174.624 175.800 -0.458 0.000 1.109 202 F CA -1.139 56.631 58.000 -0.384 0.000 1.132 202 F CB 0.275 39.151 39.000 -0.206 0.000 1.291 202 F HN 0.304 8.604 8.300 0.000 0.000 0.496 203 W N 5.234 126.242 121.300 -0.487 0.000 2.266 203 W HA 0.446 5.126 4.660 0.033 0.000 0.317 203 W C 0.386 176.548 176.519 -0.596 0.000 1.310 203 W CA -0.189 56.916 57.345 -0.400 0.000 1.207 203 W CB 1.154 30.466 29.460 -0.247 0.000 1.199 203 W HN 0.599 8.779 8.180 0.000 0.000 0.544 204 T N -2.106 112.323 114.554 -0.208 0.000 2.838 204 T HA 0.384 4.752 4.350 0.030 0.000 0.292 204 T C 0.652 175.256 174.700 -0.161 0.000 1.113 204 T CA -0.336 61.543 62.100 -0.369 0.000 1.008 204 T CB 1.480 69.824 68.868 -0.873 0.000 1.259 204 T HN 0.400 8.640 8.240 0.000 0.000 0.520 205 T N -1.714 112.769 114.554 -0.118 0.000 3.107 205 T HA 0.223 4.591 4.350 0.030 0.000 0.249 205 T C 0.808 175.595 174.700 0.145 0.000 1.096 205 T CA 0.333 62.481 62.100 0.081 0.000 1.012 205 T CB -0.754 68.205 68.868 0.151 0.000 0.977 205 T HN 0.939 9.179 8.240 0.000 0.000 0.527 206 H N -0.401 118.736 119.070 0.112 0.000 4.010 206 H HA 0.527 5.101 4.556 0.030 0.000 0.378 206 H C 1.086 176.353 175.328 -0.103 0.000 1.639 206 H CA -0.007 56.072 56.048 0.052 0.000 1.137 206 H CB 0.616 30.374 29.762 -0.007 0.000 1.373 206 H HN 0.118 8.398 8.280 0.000 0.000 0.737 207 S N -0.402 115.162 115.700 -0.227 0.000 2.501 207 S HA 0.184 4.672 4.470 0.030 0.000 0.220 207 S C 1.181 175.661 174.600 -0.201 0.000 0.997 207 S CA 0.136 57.828 58.200 -0.848 0.000 0.919 207 S CB -0.540 62.039 63.200 -1.035 0.000 0.778 207 S HN 0.807 9.117 8.310 0.000 0.000 0.523 208 G N 0.372 109.264 108.800 0.153 0.000 2.572 208 G HA2 0.488 4.466 3.960 0.030 0.000 0.261 208 G HA3 0.488 4.466 3.960 0.030 0.000 0.261 208 G C 0.875 175.802 174.900 0.045 0.000 1.197 208 G CA -0.151 45.047 45.100 0.164 0.000 0.870 208 G HN 1.012 9.302 8.290 0.000 0.000 0.548 209 G N -0.266 108.594 108.800 0.100 0.000 2.634 209 G HA2 -0.172 3.806 3.960 0.030 0.000 0.309 209 G HA3 -0.172 3.806 3.960 0.030 0.000 0.309 209 G C 0.253 175.091 174.900 -0.104 0.000 1.265 209 G CA 0.792 45.920 45.100 0.048 0.000 0.998 209 G HN 1.420 9.710 8.290 0.000 0.000 0.551 210 T N 1.671 116.053 114.554 -0.286 0.000 2.809 210 T HA 0.452 4.820 4.350 0.030 0.000 0.284 210 T C 0.166 174.799 174.700 -0.112 0.000 0.992 210 T CA -0.437 61.407 62.100 -0.426 0.000 0.957 210 T CB 1.287 69.621 68.868 -0.891 0.000 0.942 210 T HN 0.710 8.950 8.240 0.000 0.000 0.439 211 N N 3.214 122.015 118.700 0.167 0.000 2.452 211 N HA 0.001 4.759 4.740 0.030 0.000 0.266 211 N C 0.936 176.660 175.510 0.356 0.000 1.209 211 N CA -0.280 52.950 53.050 0.300 0.000 0.929 211 N CB 0.792 39.578 38.487 0.498 0.000 1.063 211 N HN 0.449 8.829 8.380 0.000 0.000 0.472 212 L N 6.768 128.186 121.223 0.325 0.000 2.027 212 L HA -0.056 4.302 4.340 0.030 0.000 0.206 212 L C 1.940 178.862 176.870 0.087 0.000 1.074 212 L CA 1.610 56.574 54.840 0.207 0.000 0.745 212 L CB -0.985 41.091 42.059 0.028 0.000 0.898 212 L HN 0.692 8.922 8.230 0.000 0.000 0.433 213 F N -0.245 119.694 119.950 -0.018 0.000 2.065 213 F HA -0.291 4.249 4.527 0.022 0.000 0.298 213 F C 2.048 177.766 175.800 -0.138 0.000 1.112 213 F CA 2.147 60.082 58.000 -0.108 0.000 1.212 213 F CB -0.307 38.627 39.000 -0.111 0.000 0.975 213 F HN 0.066 8.366 8.300 0.000 0.000 0.476 214 L N -0.170 120.872 121.223 -0.302 0.000 2.046 214 L HA -0.230 4.128 4.340 0.030 0.000 0.208 214 L C 2.400 179.161 176.870 -0.182 0.000 1.077 214 L CA 1.847 56.398 54.840 -0.482 0.000 0.747 214 L CB -1.232 40.744 42.059 -0.138 0.000 0.896 214 L HN 0.208 8.438 8.230 0.000 0.000 0.432 215 T N -0.113 114.498 114.554 0.094 0.000 2.746 215 T HA -0.157 4.211 4.350 0.030 0.000 0.267 215 T C 2.010 176.813 174.700 0.170 0.000 1.039 215 T CA 1.290 63.516 62.100 0.209 0.000 1.142 215 T CB -0.244 68.874 68.868 0.417 0.000 0.866 215 T HN 0.446 8.686 8.240 0.000 0.000 0.444 216 A N 1.005 123.864 122.820 0.066 0.000 1.930 216 A HA -0.013 4.325 4.320 0.030 0.000 0.217 216 A C 2.570 180.066 177.584 -0.148 0.000 1.175 216 A CA 1.114 53.155 52.037 0.007 0.000 0.627 216 A CB -0.935 17.951 19.000 -0.190 0.000 0.815 216 A HN 0.356 8.506 8.150 0.000 0.000 0.443 217 V N -0.425 119.309 119.914 -0.301 0.000 2.287 217 V HA -0.326 3.812 4.120 0.030 0.000 0.248 217 V C 2.452 178.655 176.094 0.181 0.000 1.053 217 V CA 2.553 64.743 62.300 -0.184 0.000 1.027 217 V CB -1.085 30.404 31.823 -0.557 0.000 0.646 217 V HN 0.869 9.059 8.190 0.000 0.000 0.447 218 H N 0.184 119.254 119.070 -0.000 0.000 2.319 218 H HA -0.160 4.415 4.556 0.030 0.000 0.299 218 H C 2.349 177.619 175.328 -0.097 0.000 1.092 218 H CA 2.001 58.062 56.048 0.021 0.000 1.302 218 H CB 0.140 29.922 29.762 0.034 0.000 1.373 218 H HN 0.331 8.611 8.280 0.000 0.000 0.497 219 E N 0.432 120.682 120.200 0.083 0.000 2.072 219 E HA -0.119 4.249 4.350 0.030 0.000 0.191 219 E C 2.530 179.041 176.600 -0.148 0.000 0.985 219 E CA 1.040 57.424 56.400 -0.028 0.000 0.801 219 E CB -0.178 29.411 29.700 -0.185 0.000 0.750 219 E HN 0.626 8.986 8.360 0.000 0.000 0.452 220 I N 0.873 121.324 120.570 -0.198 0.000 2.361 220 I HA -0.178 4.010 4.170 0.030 0.000 0.251 220 I C 2.435 178.264 176.117 -0.479 0.000 1.133 220 I CA 1.081 62.172 61.300 -0.347 0.000 1.413 220 I CB -0.576 37.083 38.000 -0.569 0.000 1.073 220 I HN 0.107 8.317 8.210 0.000 0.000 0.424 221 G N 0.540 109.030 108.800 -0.518 0.000 2.529 221 G HA2 -0.294 3.684 3.960 0.030 0.000 0.219 221 G HA3 -0.294 3.684 3.960 0.030 0.000 0.219 221 G C 1.512 176.119 174.900 -0.488 0.000 1.177 221 G CA 0.984 45.604 45.100 -0.800 0.000 0.773 221 G HN 0.361 8.651 8.290 0.000 0.000 0.573 222 H N 0.723 119.603 119.070 -0.317 0.000 2.353 222 H HA -0.006 4.568 4.556 0.031 0.000 0.300 222 H C 3.043 178.268 175.328 -0.173 0.000 1.090 222 H CA 1.414 57.312 56.048 -0.250 0.000 1.327 222 H CB -0.559 29.054 29.762 -0.249 0.000 1.383 222 H HN 0.301 8.581 8.280 0.000 0.000 0.508 223 S N 0.486 116.181 115.700 -0.009 0.000 2.442 223 S HA -0.053 4.436 4.470 0.030 0.000 0.236 223 S C 2.196 176.944 174.600 0.246 0.000 1.007 223 S CA 0.616 58.880 58.200 0.107 0.000 0.965 223 S CB -0.088 63.185 63.200 0.122 0.000 0.773 223 S HN 0.292 8.602 8.310 0.000 0.000 0.504 224 L N -0.132 121.148 121.223 0.095 0.000 2.567 224 L HA 0.275 4.633 4.340 0.030 0.000 0.225 224 L C 1.679 178.646 176.870 0.162 0.000 1.119 224 L CA 0.487 55.462 54.840 0.226 0.000 0.871 224 L CB -0.034 42.015 42.059 -0.016 0.000 1.036 224 L HN 0.502 8.732 8.230 0.000 0.000 0.459 225 G N -0.016 108.782 108.800 -0.002 0.000 2.205 225 G HA2 -0.173 3.805 3.960 0.030 0.000 0.180 225 G HA3 -0.173 3.805 3.960 0.030 0.000 0.180 225 G C 0.078 174.941 174.900 -0.062 0.000 1.004 225 G CA -0.629 44.444 45.100 -0.046 0.000 0.670 225 G HN 0.093 8.383 8.290 0.000 0.000 0.496 226 L N 1.226 122.390 121.223 -0.098 0.000 2.371 226 L HA 0.617 4.975 4.340 0.030 0.000 0.272 226 L C 1.415 178.273 176.870 -0.020 0.000 1.124 226 L CA 0.036 54.818 54.840 -0.098 0.000 0.816 226 L CB 1.021 42.964 42.059 -0.194 0.000 1.129 226 L HN 0.212 8.442 8.230 0.000 0.000 0.448 227 G N 0.243 109.034 108.800 -0.016 0.000 2.568 227 G HA2 0.338 4.316 3.960 0.030 0.000 0.293 227 G HA3 0.338 4.316 3.960 0.030 0.000 0.293 227 G C -0.613 174.309 174.900 0.037 0.000 1.347 227 G CA -0.569 44.528 45.100 -0.005 0.000 1.039 227 G HN 0.642 8.932 8.290 0.000 0.000 0.523 228 H N -1.223 117.903 119.070 0.094 0.000 2.679 228 H HA 0.401 4.975 4.556 0.029 0.000 0.369 228 H C 0.245 175.599 175.328 0.044 0.000 1.178 228 H CA 0.207 56.292 56.048 0.061 0.000 1.419 228 H CB 1.251 31.050 29.762 0.063 0.000 1.458 228 H HN 0.400 8.680 8.280 0.000 0.000 0.605 229 S N 0.043 115.872 115.700 0.216 0.000 2.568 229 S HA 0.151 4.639 4.470 0.030 0.000 0.302 229 S C 0.750 175.470 174.600 0.200 0.000 1.082 229 S CA -0.475 57.834 58.200 0.181 0.000 1.009 229 S CB 1.081 64.399 63.200 0.197 0.000 1.069 229 S HN 0.718 9.028 8.310 0.000 0.000 0.500 230 S N 1.712 117.529 115.700 0.195 0.000 2.556 230 S HA 0.161 4.649 4.470 0.030 0.000 0.216 230 S C 0.151 174.963 174.600 0.353 0.000 0.970 230 S CA -0.324 58.031 58.200 0.258 0.000 0.912 230 S CB -0.188 63.102 63.200 0.151 0.000 0.790 230 S HN 0.726 9.036 8.310 0.000 0.000 0.504 231 D N 3.281 123.845 120.400 0.274 0.000 2.339 231 D HA 0.219 4.877 4.640 0.030 0.000 0.256 231 D C -1.859 174.457 176.300 0.027 0.000 1.214 231 D CA -1.887 52.195 54.000 0.137 0.000 0.877 231 D CB 1.629 42.483 40.800 0.090 0.000 1.111 231 D HN 0.058 8.428 8.370 0.000 0.000 0.478 232 P HA -0.078 4.341 4.420 0.000 0.000 0.225 232 P C 0.800 177.823 177.300 -0.463 0.000 1.148 232 P CA 0.722 63.377 63.100 -0.742 0.000 0.779 232 P CB 0.394 31.794 31.700 -0.501 0.000 0.780 233 K N -0.899 119.375 120.400 -0.210 0.000 2.393 233 K HA 0.239 4.577 4.320 0.030 0.000 0.193 233 K C 0.929 177.487 176.600 -0.070 0.000 1.026 233 K CA -0.131 56.072 56.287 -0.140 0.000 1.064 233 K CB -0.321 32.113 32.500 -0.109 0.000 0.833 233 K HN 0.043 8.293 8.250 0.000 0.000 0.521 234 A N 0.951 123.772 122.820 0.002 0.000 2.388 234 A HA 0.140 4.479 4.320 0.030 0.000 0.257 234 A C 1.454 179.139 177.584 0.169 0.000 1.095 234 A CA -0.225 51.867 52.037 0.092 0.000 0.791 234 A CB 0.778 19.872 19.000 0.157 0.000 1.029 234 A HN -0.008 8.142 8.150 0.000 0.000 0.489 235 V N 2.810 122.833 119.914 0.181 0.000 2.720 235 V HA -0.139 3.999 4.120 0.030 0.000 0.256 235 V C 1.556 177.866 176.094 0.360 0.000 1.082 235 V CA 1.791 64.257 62.300 0.276 0.000 1.101 235 V CB -0.443 31.563 31.823 0.305 0.000 0.693 235 V HN 0.789 8.979 8.190 0.000 0.000 0.479 236 M N -0.735 119.030 119.600 0.275 0.000 2.628 236 M HA 0.166 4.664 4.480 0.030 0.000 0.232 236 M C 0.558 177.039 176.300 0.301 0.000 1.128 236 M CA -0.476 54.938 55.300 0.191 0.000 1.040 236 M CB -1.362 31.284 32.600 0.078 0.000 1.608 236 M HN 0.316 8.606 8.290 0.000 0.000 0.507 237 F N 2.549 122.587 119.950 0.147 0.000 2.545 237 F HA 0.087 4.631 4.527 0.028 0.000 0.348 237 F C -1.383 174.392 175.800 -0.043 0.000 1.163 237 F CA -1.260 56.770 58.000 0.051 0.000 1.331 237 F CB 0.529 39.547 39.000 0.030 0.000 1.138 237 F HN -0.011 8.289 8.300 0.000 0.000 0.602 238 P HA -0.014 4.406 4.420 0.000 0.000 0.225 238 P C -0.569 176.516 177.300 -0.358 0.000 1.156 238 P CA 1.132 63.778 63.100 -0.756 0.000 0.787 238 P CB -0.036 31.238 31.700 -0.710 0.000 0.802 239 T N -3.825 110.644 114.554 -0.141 0.000 2.856 239 T HA 0.395 4.764 4.350 0.030 0.000 0.283 239 T C -0.955 173.840 174.700 0.157 0.000 1.008 239 T CA -0.954 61.177 62.100 0.051 0.000 0.997 239 T CB 1.100 70.034 68.868 0.110 0.000 0.992 239 T HN -0.096 8.144 8.240 0.000 0.000 0.454 240 Y N 2.066 122.366 120.300 0.000 0.000 2.319 240 Y HA 0.551 5.118 4.550 0.028 0.000 0.328 240 Y C 0.117 176.050 175.900 0.055 0.000 1.133 240 Y CA -0.291 57.816 58.100 0.012 0.000 1.265 240 Y CB 0.754 39.203 38.460 -0.017 0.000 1.218 240 Y HN 0.933 9.213 8.280 0.000 0.000 0.508 241 K N 6.312 126.339 120.400 -0.622 0.000 2.565 241 K HA 0.175 4.513 4.320 0.030 0.000 0.251 241 K C -1.978 174.248 176.600 -0.624 0.000 0.956 241 K CA -0.822 55.179 56.287 -0.477 0.000 0.809 241 K CB 0.825 33.232 32.500 -0.155 0.000 1.267 241 K HN 0.721 8.971 8.250 0.000 0.000 0.438 242 Y N 4.306 124.265 120.300 -0.569 0.000 2.810 242 Y HA 0.171 4.740 4.550 0.031 0.000 0.332 242 Y C -0.442 175.381 175.900 -0.129 0.000 1.243 242 Y CA 0.607 58.535 58.100 -0.288 0.000 1.537 242 Y CB 0.533 38.978 38.460 -0.024 0.000 1.265 242 Y HN 0.289 8.569 8.280 0.000 0.000 0.572 243 V N 3.383 122.791 119.914 -0.843 0.000 2.823 243 V HA 0.352 4.490 4.120 0.030 0.000 0.312 243 V C -0.410 175.191 176.094 -0.820 0.000 1.072 243 V CA -1.356 60.608 62.300 -0.559 0.000 0.937 243 V CB 1.793 33.501 31.823 -0.191 0.000 1.013 243 V HN 0.755 8.945 8.190 0.000 0.000 0.430 244 D N 1.795 122.012 120.400 -0.305 0.000 2.570 244 D HA -0.026 4.632 4.640 0.030 0.000 0.243 244 D C 0.901 177.184 176.300 -0.027 0.000 1.171 244 D CA 0.410 54.372 54.000 -0.063 0.000 0.879 244 D CB 0.813 41.650 40.800 0.061 0.000 1.143 244 D HN 0.594 8.964 8.370 0.000 0.000 0.511 245 I N 4.299 124.890 120.570 0.035 0.000 2.454 245 I HA -0.245 3.943 4.170 0.030 0.000 0.254 245 I C 1.878 178.044 176.117 0.080 0.000 1.156 245 I CA 0.866 62.216 61.300 0.083 0.000 1.433 245 I CB -0.184 37.878 38.000 0.102 0.000 1.082 245 I HN 0.441 8.651 8.210 0.000 0.000 0.432 246 N N -0.635 118.111 118.700 0.077 0.000 2.409 246 N HA -0.041 4.718 4.740 0.030 0.000 0.179 246 N C 1.553 177.100 175.510 0.061 0.000 1.032 246 N CA 1.567 54.650 53.050 0.054 0.000 0.898 246 N CB -0.160 38.358 38.487 0.052 0.000 0.971 246 N HN 0.490 8.870 8.380 0.000 0.000 0.441 247 T N -3.070 111.528 114.554 0.073 0.000 3.040 247 T HA 0.169 4.537 4.350 0.030 0.000 0.266 247 T C 0.359 175.086 174.700 0.045 0.000 1.005 247 T CA -0.648 61.477 62.100 0.041 0.000 0.906 247 T CB -0.575 68.302 68.868 0.015 0.000 1.082 247 T HN 0.007 8.247 8.240 0.000 0.000 0.531 248 F N 4.493 124.433 119.950 -0.017 0.000 2.629 248 F HA 0.341 4.882 4.527 0.024 0.000 0.377 248 F C 0.521 176.310 175.800 -0.018 0.000 1.101 248 F CA -0.410 57.584 58.000 -0.011 0.000 1.301 248 F CB 0.538 39.590 39.000 0.087 0.000 1.062 248 F HN 0.321 8.621 8.300 0.000 0.000 0.583 249 R N 5.988 125.767 120.500 -1.201 0.000 2.668 249 R HA 0.525 4.883 4.340 0.030 0.000 0.272 249 R C -1.773 173.854 176.300 -1.121 0.000 1.019 249 R CA -1.195 54.328 56.100 -0.960 0.000 0.894 249 R CB 0.921 30.971 30.300 -0.417 0.000 1.228 249 R HN 0.692 8.962 8.270 0.000 0.000 0.460 250 L N 2.294 123.079 121.223 -0.731 0.000 2.506 250 L HA 0.069 4.427 4.340 0.030 0.000 0.281 250 L C 0.976 177.667 176.870 -0.298 0.000 1.228 250 L CA 0.087 54.654 54.840 -0.455 0.000 0.850 250 L CB 0.700 42.553 42.059 -0.343 0.000 1.110 250 L HN 0.906 9.136 8.230 0.000 0.000 0.496 251 S N 1.870 117.460 115.700 -0.182 0.000 2.645 251 S HA 0.336 4.824 4.470 0.030 0.000 0.266 251 S C 1.111 175.677 174.600 -0.057 0.000 1.258 251 S CA -0.229 57.905 58.200 -0.110 0.000 0.990 251 S CB 1.566 64.729 63.200 -0.061 0.000 0.967 251 S HN 0.691 9.001 8.310 0.000 0.000 0.556 252 A N 0.698 123.495 122.820 -0.039 0.000 1.948 252 A HA -0.146 4.192 4.320 0.030 0.000 0.220 252 A C 1.790 179.386 177.584 0.021 0.000 1.177 252 A CA 2.238 54.268 52.037 -0.010 0.000 0.636 252 A CB -1.461 17.533 19.000 -0.011 0.000 0.815 252 A HN 1.011 9.161 8.150 0.000 0.000 0.449 253 D N -0.437 119.981 120.400 0.029 0.000 2.117 253 D HA -0.135 4.523 4.640 0.030 0.000 0.198 253 D C 1.358 177.712 176.300 0.091 0.000 0.982 253 D CA 1.398 55.432 54.000 0.057 0.000 0.828 253 D CB -0.114 40.724 40.800 0.063 0.000 0.967 253 D HN 0.386 8.756 8.370 0.000 0.000 0.464 254 D N -0.068 120.394 120.400 0.104 0.000 2.123 254 D HA -0.137 4.521 4.640 0.030 0.000 0.196 254 D C 2.259 178.697 176.300 0.229 0.000 0.992 254 D CA 0.779 54.897 54.000 0.196 0.000 0.833 254 D CB -0.176 40.722 40.800 0.163 0.000 0.954 254 D HN 0.391 8.761 8.370 0.000 0.000 0.455 255 I N 0.729 121.379 120.570 0.133 0.000 2.252 255 I HA -0.198 3.990 4.170 0.030 0.000 0.245 255 I C 2.691 178.884 176.117 0.127 0.000 1.102 255 I CA 0.638 62.019 61.300 0.134 0.000 1.385 255 I CB -0.191 37.844 38.000 0.058 0.000 1.064 255 I HN -0.080 8.130 8.210 0.000 0.000 0.414 256 R N 1.403 121.958 120.500 0.092 0.000 2.083 256 R HA -0.180 4.178 4.340 0.030 0.000 0.237 256 R C 2.274 178.625 176.300 0.086 0.000 1.137 256 R CA 2.024 58.170 56.100 0.075 0.000 0.951 256 R CB -0.756 29.577 30.300 0.055 0.000 0.851 256 R HN 0.411 8.681 8.270 0.000 0.000 0.434 257 G N 1.160 110.020 108.800 0.101 0.000 2.446 257 G HA2 -0.284 3.694 3.960 0.030 0.000 0.217 257 G HA3 -0.284 3.694 3.960 0.030 0.000 0.217 257 G C 1.379 176.337 174.900 0.096 0.000 1.168 257 G CA 0.850 46.001 45.100 0.085 0.000 0.771 257 G HN 0.374 8.664 8.290 0.000 0.000 0.551 258 I N 0.338 121.010 120.570 0.170 0.000 2.439 258 I HA -0.024 4.164 4.170 0.030 0.000 0.251 258 I C 2.749 178.999 176.117 0.222 0.000 1.139 258 I CA 1.013 62.441 61.300 0.213 0.000 1.438 258 I CB -0.106 38.090 38.000 0.328 0.000 1.085 258 I HN 0.206 8.416 8.210 0.000 0.000 0.427 259 Q N -0.486 119.418 119.800 0.173 0.000 2.369 259 Q HA -0.123 4.235 4.340 0.030 0.000 0.206 259 Q C 2.224 178.273 176.000 0.082 0.000 0.963 259 Q CA 1.432 57.315 55.803 0.134 0.000 0.894 259 Q CB -0.170 28.632 28.738 0.106 0.000 0.965 259 Q HN 0.664 8.934 8.270 0.000 0.000 0.475 260 S N -0.156 115.576 115.700 0.054 0.000 2.461 260 S HA 0.003 4.491 4.470 0.030 0.000 0.228 260 S C 1.803 176.372 174.600 -0.051 0.000 1.005 260 S CA 0.382 58.587 58.200 0.009 0.000 0.942 260 S CB -0.089 63.115 63.200 0.006 0.000 0.776 260 S HN 0.277 8.587 8.310 0.000 0.000 0.514 261 L N -1.215 119.953 121.223 -0.091 0.000 2.298 261 L HA 0.334 4.692 4.340 0.030 0.000 0.209 261 L C -0.133 176.387 176.870 -0.584 0.000 1.084 261 L CA 0.381 55.008 54.840 -0.356 0.000 0.816 261 L CB -0.046 41.751 42.059 -0.437 0.000 0.967 261 L HN 0.285 8.515 8.230 0.000 0.000 0.460 262 Y N -0.431 119.909 120.300 0.066 0.000 2.442 262 Y HA 0.636 5.213 4.550 0.046 0.000 0.344 262 Y C 0.630 176.553 175.900 0.039 0.000 0.976 262 Y CA -0.678 57.465 58.100 0.072 0.000 1.040 262 Y CB 1.661 40.148 38.460 0.044 0.000 1.228 262 Y HN 0.107 8.387 8.280 0.000 0.000 0.451 263 G N 0.000 108.914 108.800 0.190 0.000 5.446 263 G HA2 0.000 3.978 3.960 0.030 0.000 0.244 263 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 263 G CA 0.000 45.170 45.100 0.117 0.000 0.502 263 G HN 0.000 8.290 8.290 0.000 0.000 0.925