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 1ycm_20_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 4.471 4.480 -0.015 0.000 0.227 105 M C 0.000 176.280 176.300 -0.033 0.000 1.140 105 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 105 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 106 G N 1.953 110.738 108.800 -0.026 0.000 3.146 106 G HA2 -0.164 3.790 3.960 -0.011 0.000 0.242 106 G HA3 -0.164 3.778 3.960 -0.030 0.000 0.242 106 G C -2.719 172.165 174.900 -0.028 0.000 1.853 106 G CA -0.400 44.686 45.100 -0.024 0.000 1.465 106 G HN 0.246 8.526 8.290 -0.017 0.000 0.537 107 P HA 0.079 4.521 4.420 0.037 0.000 0.271 107 P C -1.452 175.770 177.300 -0.131 0.000 1.226 107 P CA 0.027 63.085 63.100 -0.071 0.000 0.765 107 P CB 0.250 31.829 31.700 -0.202 0.000 0.835 108 V N 3.676 123.557 119.914 -0.055 0.000 3.147 108 V HA 0.242 4.188 4.120 -0.289 0.000 0.306 108 V C -0.530 175.534 176.094 -0.051 0.000 1.209 108 V CA -0.907 61.337 62.300 -0.094 0.000 1.023 108 V CB 3.317 35.172 31.823 0.055 0.000 1.059 108 V HN -0.196 8.033 8.190 0.066 0.000 0.435 109 W N 3.781 125.169 121.300 0.147 0.000 2.034 109 W HA 0.088 4.696 4.660 -0.087 0.000 0.357 109 W C -0.144 176.161 176.519 -0.357 0.000 1.326 109 W CA 0.351 57.610 57.345 -0.143 0.000 1.318 109 W CB 0.972 30.254 29.460 -0.296 0.000 1.193 109 W HN 0.072 8.384 8.180 0.220 0.000 0.620 110 R N -0.148 120.228 120.500 -0.207 0.000 2.142 110 R HA -0.014 4.295 4.340 -0.050 0.000 0.204 110 R C 0.503 176.636 176.300 -0.278 0.000 1.059 110 R CA 0.868 56.862 56.100 -0.178 0.000 1.055 110 R CB 0.406 30.638 30.300 -0.112 0.000 0.976 110 R HN 0.182 8.386 8.270 -0.111 0.000 0.483 111 K N -2.707 117.482 120.400 -0.351 0.000 2.172 111 K HA -0.023 4.293 4.320 -0.007 0.000 0.203 111 K C 0.736 177.274 176.600 -0.103 0.000 1.040 111 K CA 1.455 57.659 56.287 -0.139 0.000 0.974 111 K CB 0.330 32.790 32.500 -0.065 0.000 0.857 111 K HN -0.137 7.936 8.250 -0.295 0.000 0.464 112 H N -6.750 112.256 119.070 -0.107 0.000 4.856 112 H HA -0.364 3.983 4.556 -0.348 0.000 0.059 112 H C -0.722 174.411 175.328 -0.325 0.000 0.596 112 H CA 2.488 58.338 56.048 -0.329 0.000 0.946 112 H CB -1.478 27.965 29.762 -0.531 0.000 0.453 112 H HN -0.165 7.870 8.280 -0.408 0.000 0.801 113 Y N -0.168 120.184 120.300 0.085 0.000 2.385 113 Y HA 0.176 4.695 4.550 -0.051 0.000 0.341 113 Y C 0.069 175.923 175.900 -0.077 0.000 0.965 113 Y CA -0.779 57.309 58.100 -0.019 0.000 1.180 113 Y CB 0.249 38.700 38.460 -0.015 0.000 1.139 113 Y HN -0.282 8.008 8.280 0.105 0.053 0.502 114 I N 8.183 128.745 120.570 -0.013 0.000 2.503 114 I HA 0.259 4.370 4.170 -0.098 0.000 0.277 114 I C -1.218 174.511 176.117 -0.647 0.000 1.078 114 I CA -2.080 59.104 61.300 -0.193 0.000 1.184 114 I CB -1.530 36.441 38.000 -0.049 0.000 1.353 114 I HN 0.639 8.745 8.210 -0.005 0.101 0.490 115 T N 4.778 119.048 114.554 -0.473 0.000 2.909 115 T HA 0.374 4.551 4.350 -0.591 -0.182 0.289 115 T C -0.357 174.017 174.700 -0.544 0.000 1.005 115 T CA -1.651 60.144 62.100 -0.508 0.000 1.084 115 T CB 1.335 70.076 68.868 -0.212 0.000 0.975 115 T HN -0.031 8.072 8.240 -0.228 0.000 0.509 116 Y N 0.946 121.203 120.300 -0.071 0.000 2.633 116 Y HA 0.488 5.190 4.550 -0.000 -0.152 0.339 116 Y C -1.074 174.838 175.900 0.021 0.000 1.045 116 Y CA -1.960 56.103 58.100 -0.063 0.000 1.098 116 Y CB 4.414 42.678 38.460 -0.328 0.000 1.296 116 Y HN 0.793 8.777 8.280 -0.316 0.107 0.494 117 R N -3.992 116.660 120.500 0.254 0.000 2.752 117 R HA 0.699 5.291 4.340 0.178 -0.146 0.271 117 R C -2.327 174.080 176.300 0.179 0.000 1.026 117 R CA -1.493 54.715 56.100 0.179 0.000 0.901 117 R CB 4.234 34.601 30.300 0.111 0.000 1.243 117 R HN -0.324 8.131 8.270 0.309 0.000 0.463 118 I N -2.601 118.034 120.570 0.108 0.000 2.603 118 I HA 0.151 4.362 4.170 0.067 0.000 0.300 118 I C -1.137 174.935 176.117 -0.075 0.000 1.017 118 I CA -1.148 60.163 61.300 0.019 0.000 1.098 118 I CB 2.492 40.468 38.000 -0.040 0.000 1.279 118 I HN 0.322 8.591 8.210 0.098 0.000 0.437 119 N N 2.764 121.394 118.700 -0.116 0.000 2.244 119 N HA 0.060 4.738 4.740 -0.103 0.000 0.189 119 N C -0.175 175.132 175.510 -0.339 0.000 1.047 119 N CA 1.362 54.322 53.050 -0.149 0.000 0.870 119 N CB 1.322 39.766 38.487 -0.072 0.000 1.041 119 N HN 0.092 8.423 8.380 -0.081 0.000 0.448 120 N N -0.913 117.509 118.700 -0.462 0.000 2.455 120 N HA 0.062 4.283 4.740 -0.865 0.000 0.278 120 N C -1.645 173.396 175.510 -0.781 0.000 1.291 120 N CA -0.395 52.236 53.050 -0.698 0.000 0.780 120 N CB 2.094 40.239 38.487 -0.570 0.000 1.520 120 N HN -0.258 7.923 8.380 -0.331 0.000 0.486 121 Y N -2.594 117.581 120.300 -0.208 0.000 2.419 121 Y HA 0.160 4.648 4.550 -0.104 0.000 0.328 121 Y C 0.496 176.297 175.900 -0.164 0.000 1.162 121 Y CA -1.154 56.861 58.100 -0.141 0.000 1.174 121 Y CB 1.068 39.477 38.460 -0.086 0.000 1.228 121 Y HN 0.034 8.012 8.280 -0.502 0.000 0.473 122 T N 0.837 115.438 114.554 0.078 0.000 2.909 122 T HA 0.328 4.739 4.350 0.102 0.000 0.289 122 T C -0.908 173.845 174.700 0.089 0.000 1.005 122 T CA -3.393 58.766 62.100 0.098 0.000 1.084 122 T CB 1.367 70.306 68.868 0.118 0.000 0.975 122 T HN -0.001 8.302 8.240 0.106 0.000 0.509 123 P HA 0.194 4.647 4.420 0.055 0.000 0.239 123 P C -0.608 176.751 177.300 0.098 0.000 1.188 123 P CA 0.494 63.642 63.100 0.080 0.000 0.794 123 P CB 0.906 32.655 31.700 0.081 0.000 0.937 124 D N -0.506 119.981 120.400 0.144 0.000 2.104 124 D HA -0.251 4.552 4.640 0.272 0.000 0.194 124 D C 0.128 176.527 176.300 0.166 0.000 0.994 124 D CA 2.299 56.439 54.000 0.234 0.000 0.830 124 D CB -0.008 40.974 40.800 0.303 0.000 0.959 124 D HN -0.226 8.195 8.370 0.152 0.040 0.452 125 M N -3.727 115.886 119.600 0.021 0.000 2.634 125 M HA 0.300 4.724 4.480 -0.094 0.000 0.251 125 M C -1.479 174.789 176.300 -0.053 0.000 1.092 125 M CA -2.606 52.649 55.300 -0.075 0.000 1.015 125 M CB 1.217 33.719 32.600 -0.164 0.000 1.427 125 M HN -0.590 7.710 8.290 0.017 0.000 0.580 126 N N -1.702 116.945 118.700 -0.088 0.000 2.456 126 N HA 0.088 4.791 4.740 -0.063 0.000 0.296 126 N C 0.987 176.448 175.510 -0.082 0.000 1.102 126 N CA -0.982 52.020 53.050 -0.080 0.000 0.924 126 N CB 1.839 40.270 38.487 -0.093 0.000 1.186 126 N HN -0.090 8.216 8.380 -0.123 0.000 0.492 127 R N 2.335 122.774 120.500 -0.101 0.000 2.105 127 R HA -0.467 3.833 4.340 -0.067 0.000 0.239 127 R C 1.493 177.742 176.300 -0.085 0.000 1.135 127 R CA 4.155 60.176 56.100 -0.132 0.000 0.967 127 R CB 0.030 30.136 30.300 -0.323 0.000 0.861 127 R HN 0.661 8.865 8.270 -0.110 0.000 0.442 128 E N -4.657 115.485 120.200 -0.097 0.000 2.463 128 E HA -0.244 4.080 4.350 -0.043 0.000 0.201 128 E C 0.235 176.790 176.600 -0.076 0.000 1.045 128 E CA 1.954 58.304 56.400 -0.084 0.000 0.872 128 E CB -0.554 29.072 29.700 -0.124 0.000 0.797 128 E HN 0.146 8.451 8.360 -0.114 -0.013 0.538 129 D N -2.215 118.150 120.400 -0.057 0.000 2.414 129 D HA 0.047 4.700 4.640 0.022 0.000 0.237 129 D C 1.542 177.866 176.300 0.041 0.000 0.975 129 D CA 2.373 56.366 54.000 -0.011 0.000 0.917 129 D CB 1.882 42.634 40.800 -0.079 0.000 1.061 129 D HN -0.416 7.735 8.370 -0.070 0.176 0.480 130 V N 0.780 120.690 119.914 -0.007 0.000 2.255 130 V HA -0.490 3.570 4.120 -0.099 0.000 0.247 130 V C 1.173 177.287 176.094 0.033 0.000 1.051 130 V CA 4.487 66.773 62.300 -0.024 0.000 1.018 130 V CB 0.300 32.125 31.823 0.004 0.000 0.641 130 V HN 0.050 8.169 8.190 -0.032 0.052 0.445 131 D N -1.049 119.419 120.400 0.113 0.000 2.317 131 D HA -0.170 4.558 4.640 0.146 0.000 0.211 131 D C 2.339 178.753 176.300 0.190 0.000 0.966 131 D CA 2.828 56.927 54.000 0.164 0.000 0.876 131 D CB -0.590 40.335 40.800 0.207 0.000 0.927 131 D HN 0.044 8.472 8.370 0.097 0.000 0.519 132 Y N 1.848 122.173 120.300 0.041 0.000 2.184 132 Y HA -0.351 4.253 4.550 0.091 0.000 0.290 132 Y C 0.731 176.678 175.900 0.079 0.000 1.129 132 Y CA 3.289 61.421 58.100 0.054 0.000 1.144 132 Y CB 0.100 38.562 38.460 0.003 0.000 0.995 132 Y HN -0.875 7.392 8.280 0.240 0.157 0.513 133 A N 0.130 123.038 122.820 0.146 0.000 1.873 133 A HA -0.451 4.011 4.320 0.237 0.000 0.218 133 A C 1.841 179.432 177.584 0.011 0.000 1.193 133 A CA 3.418 55.524 52.037 0.116 0.000 0.629 133 A CB -1.061 17.959 19.000 0.034 0.000 0.826 133 A HN 0.653 8.809 8.150 0.186 0.105 0.447 134 I N -1.174 119.344 120.570 -0.087 0.000 2.179 134 I HA -0.489 3.419 4.170 -0.437 0.000 0.242 134 I C 1.063 177.137 176.117 -0.071 0.000 1.088 134 I CA 3.630 64.799 61.300 -0.218 0.000 1.357 134 I CB -0.042 37.871 38.000 -0.145 0.000 1.051 134 I HN -0.640 7.538 8.210 -0.053 0.000 0.409 135 R N -0.073 120.524 120.500 0.162 0.000 2.097 135 R HA -0.507 4.201 4.340 0.614 0.000 0.236 135 R C 2.388 178.789 176.300 0.168 0.000 1.135 135 R CA 3.993 60.290 56.100 0.329 0.000 0.934 135 R CB -0.248 30.217 30.300 0.276 0.000 0.846 135 R HN 0.291 8.523 8.270 0.143 0.124 0.431 136 K N -2.250 118.160 120.400 0.016 0.000 2.057 136 K HA -0.228 4.166 4.320 0.124 0.000 0.207 136 K C 2.358 179.108 176.600 0.251 0.000 1.049 136 K CA 2.467 58.814 56.287 0.100 0.000 0.931 136 K CB -0.386 32.029 32.500 -0.141 0.000 0.714 136 K HN 0.131 8.208 8.250 -0.107 0.109 0.440 137 A N 0.334 123.180 122.820 0.044 0.000 1.873 137 A HA -0.311 3.637 4.320 -0.619 0.000 0.218 137 A C 2.156 179.541 177.584 -0.332 0.000 1.193 137 A CA 3.202 55.006 52.037 -0.388 0.000 0.629 137 A CB -0.701 17.945 19.000 -0.589 0.000 0.826 137 A HN 0.194 8.269 8.150 0.051 0.106 0.447 138 F N -2.432 117.269 119.950 -0.416 0.000 2.120 138 F HA -0.478 3.806 4.527 -0.404 0.000 0.300 138 F C 2.340 177.878 175.800 -0.437 0.000 1.095 138 F CA 3.966 61.542 58.000 -0.706 0.000 1.249 138 F CB -0.814 37.136 39.000 -1.750 0.000 0.995 138 F HN 0.145 8.133 8.300 -0.519 0.000 0.480 139 Q N -0.622 119.178 119.800 -0.001 0.000 2.135 139 Q HA -0.487 4.234 4.340 0.636 0.000 0.204 139 Q C 2.327 178.483 176.000 0.260 0.000 0.981 139 Q CA 3.539 59.572 55.803 0.383 0.000 0.856 139 Q CB -0.004 29.007 28.738 0.455 0.000 0.902 139 Q HN -0.074 8.086 8.270 -0.045 0.083 0.425 140 V N -0.426 119.522 119.914 0.058 0.000 2.220 140 V HA -0.403 3.439 4.120 -0.463 0.000 0.246 140 V C 2.402 178.339 176.094 -0.261 0.000 1.049 140 V CA 4.765 66.865 62.300 -0.332 0.000 1.003 140 V CB -0.301 31.119 31.823 -0.671 0.000 0.634 140 V HN -0.211 7.898 8.190 0.047 0.109 0.444 141 W N -1.689 119.572 121.300 -0.065 0.000 2.436 141 W HA -0.258 4.364 4.660 -0.064 0.000 0.284 141 W C 2.050 178.597 176.519 0.048 0.000 1.225 141 W CA 2.912 60.236 57.345 -0.034 0.000 1.271 141 W CB -0.027 29.407 29.460 -0.044 0.000 1.114 141 W HN -0.744 7.376 8.180 -0.099 0.000 0.559 142 S N -1.507 114.394 115.700 0.335 0.000 2.500 142 S HA -0.313 4.335 4.470 0.296 0.000 0.239 142 S C 0.868 175.606 174.600 0.230 0.000 0.989 142 S CA 2.920 61.315 58.200 0.325 0.000 0.951 142 S CB -0.695 62.812 63.200 0.512 0.000 0.759 142 S HN 0.327 8.809 8.310 0.309 0.013 0.523 143 N N -0.430 118.377 118.700 0.179 0.000 2.220 143 N HA -0.113 4.714 4.740 0.145 0.000 0.182 143 N C 1.772 177.344 175.510 0.103 0.000 1.023 143 N CA 2.690 55.819 53.050 0.132 0.000 0.856 143 N CB 0.832 39.387 38.487 0.113 0.000 0.997 143 N HN -0.383 7.899 8.380 0.148 0.187 0.429 144 V N -4.159 115.817 119.914 0.103 0.000 2.346 144 V HA -0.017 4.156 4.120 0.088 0.000 0.244 144 V C 0.623 176.804 176.094 0.145 0.000 1.037 144 V CA 1.766 64.138 62.300 0.120 0.000 1.029 144 V CB 0.467 32.370 31.823 0.134 0.000 0.663 144 V HN -0.757 7.487 8.190 0.090 0.000 0.454 145 T N -1.699 112.964 114.554 0.182 0.000 2.904 145 T HA 0.255 4.678 4.350 0.120 0.000 0.290 145 T C -0.582 174.144 174.700 0.044 0.000 1.018 145 T CA -2.820 59.355 62.100 0.125 0.000 1.075 145 T CB 0.660 69.608 68.868 0.133 0.000 0.986 145 T HN -0.195 8.193 8.240 0.246 0.000 0.523 146 P HA 0.078 4.419 4.420 -0.132 0.000 0.249 146 P C -1.430 175.708 177.300 -0.271 0.000 1.241 146 P CA -0.281 62.677 63.100 -0.237 0.000 0.781 146 P CB 0.090 31.468 31.700 -0.536 0.000 1.088 147 L N 0.935 122.081 121.223 -0.129 0.000 2.565 147 L HA -0.225 4.011 4.340 -0.174 0.000 0.275 147 L C -0.122 176.768 176.870 0.033 0.000 1.137 147 L CA 0.026 54.827 54.840 -0.065 0.000 0.915 147 L CB -0.638 41.453 42.059 0.053 0.000 1.232 147 L HN -0.890 7.219 8.230 -0.048 0.093 0.473 148 K N 5.284 125.672 120.400 -0.020 0.000 2.166 148 K HA -0.033 4.316 4.320 0.048 0.000 0.273 148 K C -0.642 175.982 176.600 0.039 0.000 1.095 148 K CA -0.908 55.395 56.287 0.028 0.000 0.985 148 K CB -1.413 31.108 32.500 0.036 0.000 1.172 148 K HN -0.186 8.005 8.250 -0.097 0.000 0.401 149 F N 7.624 127.558 119.950 -0.026 0.000 2.578 149 F HA 0.197 4.687 4.527 -0.343 -0.169 0.376 149 F C -0.170 175.520 175.800 -0.184 0.000 1.085 149 F CA -0.829 57.113 58.000 -0.096 0.000 1.260 149 F CB 0.650 39.766 39.000 0.195 0.000 1.095 149 F HN -0.161 8.307 8.300 0.309 0.018 0.573 150 S N 6.826 122.283 115.700 -0.404 0.000 2.680 150 S HA 0.055 4.005 4.470 -0.867 0.000 0.262 150 S C -2.250 172.211 174.600 -0.232 0.000 1.138 150 S CA -0.760 57.145 58.200 -0.492 0.000 1.072 150 S CB 1.284 64.278 63.200 -0.343 0.000 1.097 150 S HN 0.367 8.352 8.310 -0.543 0.000 0.468 151 K N 8.898 129.328 120.400 0.050 0.000 2.276 151 K HA 0.205 4.699 4.320 0.140 -0.090 0.283 151 K C -0.563 176.084 176.600 0.078 0.000 1.044 151 K CA -0.019 56.379 56.287 0.184 0.000 0.944 151 K CB 0.624 33.378 32.500 0.424 0.000 1.012 151 K HN 0.225 8.489 8.250 0.023 0.000 0.472 152 I N 1.714 122.322 120.570 0.064 0.000 2.608 152 I HA 0.430 4.624 4.170 0.040 0.000 0.295 152 I C -1.655 174.510 176.117 0.080 0.000 1.049 152 I CA -1.502 59.823 61.300 0.043 0.000 1.063 152 I CB 3.067 41.063 38.000 -0.007 0.000 1.248 152 I HN 0.732 8.886 8.210 0.078 0.103 0.424 153 N N 1.287 120.038 118.700 0.084 0.000 2.356 153 N HA 0.084 4.898 4.740 0.125 0.000 0.178 153 N C -0.159 175.394 175.510 0.073 0.000 1.075 153 N CA 0.509 53.624 53.050 0.108 0.000 0.889 153 N CB 0.748 39.324 38.487 0.148 0.000 0.999 153 N HN 0.358 8.778 8.380 0.068 0.000 0.464 154 T N -0.978 113.603 114.554 0.045 0.000 2.921 154 T HA 0.204 4.572 4.350 0.030 0.000 0.297 154 T C -0.421 174.286 174.700 0.012 0.000 1.013 154 T CA -0.560 61.556 62.100 0.028 0.000 0.990 154 T CB 1.581 70.463 68.868 0.023 0.000 1.023 154 T HN -0.607 7.656 8.240 0.038 0.000 0.447 155 G N 3.255 112.060 108.800 0.008 0.000 2.260 155 G HA2 -0.126 3.830 3.960 -0.007 0.000 0.250 155 G HA3 -0.126 3.826 3.960 -0.013 0.000 0.250 155 G C -2.686 172.216 174.900 0.002 0.000 1.340 155 G CA -0.284 44.814 45.100 -0.004 0.000 1.056 155 G HN -0.183 8.115 8.290 0.013 0.000 0.471 156 M N 0.733 120.329 119.600 -0.006 0.000 2.321 156 M HA 0.345 4.833 4.480 0.013 0.000 0.315 156 M C -1.731 174.567 176.300 -0.003 0.000 1.052 156 M CA -0.426 54.875 55.300 0.002 0.000 0.936 156 M CB 2.579 35.178 32.600 -0.002 0.000 1.639 156 M HN -0.033 8.246 8.290 -0.019 0.000 0.433 157 A N 2.767 125.598 122.820 0.018 0.000 2.515 157 A HA 0.395 4.702 4.320 -0.022 0.000 0.296 157 A C -1.965 175.653 177.584 0.056 0.000 1.094 157 A CA -1.263 50.785 52.037 0.019 0.000 0.718 157 A CB 3.532 22.558 19.000 0.043 0.000 1.307 157 A HN -0.207 7.962 8.150 0.032 0.000 0.408 158 D N 0.245 120.684 120.400 0.064 0.000 2.120 158 D HA -0.028 4.658 4.640 0.077 0.000 0.202 158 D C 0.381 176.778 176.300 0.161 0.000 0.972 158 D CA 2.629 56.688 54.000 0.100 0.000 0.837 158 D CB 1.152 42.006 40.800 0.090 0.000 0.989 158 D HN 0.065 8.337 8.370 0.008 0.102 0.469 159 I N -6.592 114.136 120.570 0.263 0.000 3.076 159 I HA 0.395 4.685 4.170 0.200 0.000 0.313 159 I C -2.332 173.933 176.117 0.247 0.000 1.053 159 I CA -2.005 59.455 61.300 0.268 0.000 1.048 159 I CB 2.901 41.088 38.000 0.311 0.000 1.264 159 I HN -0.747 7.668 8.210 0.343 0.000 0.498 160 L N 0.543 121.896 121.223 0.218 0.000 2.445 160 L HA 0.499 5.149 4.340 0.209 -0.184 0.262 160 L C -2.144 174.864 176.870 0.230 0.000 0.974 160 L CA -1.205 53.752 54.840 0.196 0.000 0.822 160 L CB 4.075 46.211 42.059 0.127 0.000 1.339 160 L HN 0.033 8.388 8.230 0.208 0.000 0.409 161 V N 5.969 126.035 119.914 0.253 0.000 2.387 161 V HA 0.123 4.708 4.120 0.463 -0.187 0.260 161 V C -0.645 175.602 176.094 0.255 0.000 1.054 161 V CA 0.060 62.563 62.300 0.338 0.000 0.967 161 V CB -0.356 31.643 31.823 0.294 0.000 1.036 161 V HN 0.134 8.453 8.190 0.215 0.000 0.481 162 V N 9.087 129.148 119.914 0.246 0.000 2.427 162 V HA -0.000 4.195 4.120 0.125 0.000 0.268 162 V C -1.555 174.714 176.094 0.292 0.000 1.046 162 V CA -0.396 61.998 62.300 0.158 0.000 0.970 162 V CB 0.093 31.887 31.823 -0.049 0.000 1.001 162 V HN 0.370 8.718 8.190 0.263 0.000 0.476 163 F N 10.219 130.223 119.950 0.091 0.000 2.412 163 F HA 0.163 4.813 4.527 0.206 0.000 0.348 163 F C -1.178 174.671 175.800 0.080 0.000 1.102 163 F CA -0.341 57.730 58.000 0.118 0.000 1.196 163 F CB 1.739 40.773 39.000 0.057 0.000 1.144 163 F HN -0.092 8.416 8.300 0.347 0.000 0.541 164 A N 6.277 128.953 122.820 -0.241 0.000 2.594 164 A HA 0.263 4.480 4.320 -0.172 0.000 0.291 164 A C -2.902 174.454 177.584 -0.380 0.000 1.105 164 A CA -0.414 51.497 52.037 -0.210 0.000 0.694 164 A CB 3.459 22.534 19.000 0.123 0.000 1.291 164 A HN 0.364 8.358 8.150 -0.260 0.000 0.410 165 R N -1.316 119.021 120.500 -0.271 0.000 2.523 165 R HA 0.351 4.633 4.340 -0.096 0.000 0.278 165 R C 0.449 176.451 176.300 -0.496 0.000 1.150 165 R CA -0.639 55.291 56.100 -0.283 0.000 0.987 165 R CB 2.033 32.149 30.300 -0.307 0.000 1.232 165 R HN -0.308 7.860 8.270 -0.172 0.000 0.424 166 G N 5.959 113.982 108.800 -1.295 0.000 2.990 166 G HA2 -0.459 1.118 3.960 -3.973 0.000 0.225 166 G HA3 -0.459 2.866 3.960 -1.058 0.000 0.225 166 G C -1.818 172.657 174.900 -0.708 0.000 1.304 166 G CA 0.960 44.965 45.100 -1.826 0.000 0.816 166 G HN 0.917 8.305 8.290 -1.503 0.000 0.528 167 A N -1.417 121.223 122.820 -0.301 0.000 2.588 167 A HA 0.499 4.795 4.320 -0.040 0.000 0.290 167 A C -2.890 174.721 177.584 0.045 0.000 1.136 167 A CA -0.622 51.362 52.037 -0.088 0.000 0.681 167 A CB 1.976 20.923 19.000 -0.088 0.000 1.282 167 A HN -0.380 7.510 8.150 -0.289 0.087 0.421 168 H N -2.762 116.299 119.070 -0.015 0.000 2.359 168 H HA 0.002 4.550 4.556 -0.014 0.000 0.166 168 H C -0.696 174.624 175.328 -0.014 0.000 0.898 168 H CA 0.764 56.807 56.048 -0.008 0.000 0.819 168 H CB 1.243 31.011 29.762 0.010 0.000 0.888 168 H HN 0.198 8.424 8.280 -0.091 0.000 0.441 169 G N 0.661 109.216 108.800 -0.408 0.000 2.409 169 G HA2 -0.124 3.723 3.960 -0.187 0.000 0.231 169 G HA3 -0.124 3.785 3.960 -0.084 0.000 0.231 169 G C -2.088 172.487 174.900 -0.542 0.000 3.185 169 G CA -0.435 44.489 45.100 -0.294 0.000 0.941 169 G HN -0.344 7.516 8.290 -0.717 0.000 0.556 170 D N 0.628 120.748 120.400 -0.466 0.000 2.768 170 D HA 0.219 4.697 4.640 -0.269 0.000 0.327 170 D C -0.710 175.440 176.300 -0.250 0.000 1.302 170 D CA -0.727 53.053 54.000 -0.368 0.000 0.897 170 D CB 1.342 41.891 40.800 -0.419 0.000 1.420 170 D HN -0.455 7.707 8.370 -0.348 0.000 0.494 171 D N -0.071 120.160 120.400 -0.281 0.000 2.110 171 D HA 0.040 4.631 4.640 -0.082 0.000 0.202 171 D C 0.810 177.064 176.300 -0.077 0.000 0.975 171 D CA 2.355 56.269 54.000 -0.144 0.000 0.839 171 D CB 0.712 41.486 40.800 -0.043 0.000 0.996 171 D HN 0.275 8.397 8.370 -0.414 0.000 0.464 172 H N -2.820 116.215 119.070 -0.057 0.000 2.334 172 H HA 0.118 4.644 4.556 -0.050 0.000 0.315 172 H C 1.202 176.511 175.328 -0.031 0.000 1.056 172 H CA 0.716 56.713 56.048 -0.085 0.000 1.418 172 H CB 0.859 30.512 29.762 -0.181 0.000 1.464 172 H HN -0.057 7.940 8.280 -0.991 -0.312 0.587 173 A N -0.746 122.050 122.820 -0.040 0.000 1.691 173 A HA -0.463 4.142 4.320 0.476 0.000 0.227 173 A C -2.000 175.817 177.584 0.389 0.000 0.423 173 A CA 1.926 54.093 52.037 0.218 0.000 1.102 173 A CB -0.836 18.213 19.000 0.082 0.000 1.455 173 A HN -0.053 8.069 8.150 -0.327 -0.168 0.714 174 F N -1.886 118.105 119.950 0.070 0.000 2.985 174 F HA 0.089 4.765 4.527 0.075 -0.104 0.322 174 F C -2.917 172.888 175.800 0.008 0.000 1.187 174 F CA -0.547 57.488 58.000 0.059 0.000 0.910 174 F CB 2.534 41.574 39.000 0.066 0.000 1.411 174 F HN -0.372 8.035 8.300 0.338 0.095 0.492 175 D N -2.281 117.305 120.400 -1.357 0.000 4.559 175 D HA 0.055 3.997 4.640 -1.163 0.000 0.212 175 D C -0.599 175.025 176.300 -1.127 0.000 1.399 175 D CA -0.566 52.729 54.000 -1.176 0.000 0.822 175 D CB 0.634 41.170 40.800 -0.440 0.000 1.402 175 D HN -0.320 7.079 8.370 -1.795 -0.106 0.901 176 G N -1.743 106.018 108.800 -1.732 0.000 2.591 176 G HA2 -0.506 3.307 3.960 -0.244 0.000 0.278 176 G HA3 -0.506 3.257 3.960 -0.327 0.000 0.278 176 G C -1.225 173.493 174.900 -0.303 0.000 1.293 176 G CA -0.043 44.719 45.100 -0.562 0.000 0.930 176 G HN -0.219 5.611 8.290 -4.100 0.000 0.562 177 K N 3.283 123.608 120.400 -0.125 0.000 2.349 177 K HA -0.289 4.165 4.320 -0.077 -0.180 0.289 177 K C 0.442 176.963 176.600 -0.132 0.000 1.064 177 K CA 0.586 56.825 56.287 -0.080 0.000 0.947 177 K CB 0.268 32.775 32.500 0.011 0.000 1.007 177 K HN 0.098 8.306 8.250 -0.070 0.000 0.478 178 G N 6.433 115.127 108.800 -0.177 0.000 2.447 178 G HA2 -0.285 3.559 3.960 -0.193 0.000 0.220 178 G HA3 -0.285 3.580 3.960 -0.157 0.000 0.220 178 G C -1.501 173.253 174.900 -0.244 0.000 1.261 178 G CA -1.136 43.849 45.100 -0.192 0.000 1.000 178 G HN 0.504 9.114 8.290 -0.203 -0.442 0.515 179 G N 0.672 109.342 108.800 -0.216 0.000 2.622 179 G HA2 -0.364 3.480 3.960 -0.193 0.000 0.307 179 G HA3 -0.364 3.709 3.960 -0.236 -0.254 0.307 179 G C -0.870 173.875 174.900 -0.257 0.000 1.226 179 G CA -0.113 44.852 45.100 -0.225 0.000 0.997 179 G HN -0.068 8.113 8.290 -0.180 0.000 0.551 180 I N 4.303 124.710 120.570 -0.270 0.000 2.496 180 I HA -0.076 3.926 4.170 -0.279 0.000 0.285 180 I C 0.141 176.071 176.117 -0.312 0.000 1.080 180 I CA -0.426 60.707 61.300 -0.278 0.000 1.404 180 I CB 0.022 37.855 38.000 -0.279 0.000 1.403 180 I HN 0.318 8.975 8.210 -0.263 -0.605 0.539 181 L N 6.663 127.663 121.223 -0.372 0.000 2.121 181 L HA 0.031 3.926 4.340 -0.742 0.000 0.200 181 L C -0.482 176.173 176.870 -0.357 0.000 1.077 181 L CA 1.477 55.968 54.840 -0.582 0.000 0.766 181 L CB 0.726 42.364 42.059 -0.702 0.000 0.931 181 L HN 0.255 8.288 8.230 -0.329 0.000 0.452 182 A N -7.380 115.346 122.820 -0.157 0.000 2.601 182 A HA 0.079 4.535 4.320 0.228 0.000 0.291 182 A C -2.098 175.503 177.584 0.029 0.000 1.075 182 A CA -0.415 51.645 52.037 0.038 0.000 0.671 182 A CB 2.526 21.578 19.000 0.085 0.000 1.277 182 A HN -0.483 7.540 8.150 -0.211 0.000 0.417 183 H N -3.568 115.305 119.070 -0.327 0.000 3.277 183 H HA 0.308 4.760 4.556 -0.324 -0.090 0.329 183 H C -2.498 172.378 175.328 -0.752 0.000 1.034 183 H CA -0.676 55.159 56.048 -0.354 0.000 1.530 183 H CB 0.001 29.785 29.762 0.036 0.000 1.837 183 H HN 0.604 8.623 8.280 -0.256 0.108 0.493 184 A N 5.208 127.597 122.820 -0.718 0.000 2.384 184 A HA 0.547 4.571 4.320 -0.714 -0.132 0.312 184 A C -2.266 174.947 177.584 -0.617 0.000 1.113 184 A CA -1.664 50.001 52.037 -0.621 0.000 0.779 184 A CB 3.678 22.418 19.000 -0.433 0.000 1.307 184 A HN 0.493 8.649 8.150 -0.513 -0.314 0.436 185 F N -2.507 117.420 119.950 -0.040 0.000 2.604 185 F HA 0.101 4.593 4.527 -0.057 0.000 0.316 185 F C -0.326 175.477 175.800 0.005 0.000 1.136 185 F CA -0.043 57.945 58.000 -0.021 0.000 0.989 185 F CB 4.190 43.188 39.000 -0.003 0.000 1.258 185 F HN -0.355 8.012 8.300 0.113 0.000 0.451 186 G N 1.813 110.704 108.800 0.151 0.000 2.648 186 G HA2 0.074 4.136 3.960 0.115 0.000 0.217 186 G HA3 0.074 4.147 3.960 0.063 -0.075 0.217 186 G C -1.887 173.071 174.900 0.097 0.000 1.386 186 G CA 0.548 45.711 45.100 0.104 0.000 0.920 186 G HN 0.295 8.649 8.290 0.106 0.000 0.540 187 P HA 0.077 4.518 4.420 0.035 0.000 0.256 187 P C -1.308 176.010 177.300 0.030 0.000 1.688 187 P CA -0.306 62.815 63.100 0.035 0.000 1.162 187 P CB -1.553 30.153 31.700 0.009 0.000 1.870 188 G N 2.364 111.185 108.800 0.035 0.000 2.623 188 G HA2 0.120 4.073 3.960 -0.011 0.000 0.290 188 G HA3 0.120 4.073 3.960 -0.013 0.000 0.290 188 G C -1.812 173.096 174.900 0.013 0.000 1.437 188 G CA -0.148 44.955 45.100 0.005 0.000 0.798 188 G HN -0.565 7.734 8.290 0.051 0.022 0.488 189 S N 0.699 116.396 115.700 -0.005 0.000 2.624 189 S HA -0.006 4.471 4.470 0.011 0.000 0.263 189 S C 1.096 175.699 174.600 0.006 0.000 1.287 189 S CA -0.109 58.092 58.200 0.001 0.000 0.990 189 S CB 1.019 64.214 63.200 -0.010 0.000 0.950 189 S HN 0.232 8.528 8.310 -0.023 0.000 0.561 190 G N 3.215 112.021 108.800 0.010 0.000 2.686 190 G HA2 -0.376 3.590 3.960 0.010 0.000 0.329 190 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.329 190 G C 0.965 175.878 174.900 0.021 0.000 1.187 190 G CA 1.712 46.817 45.100 0.009 0.000 0.965 190 G HN 0.259 8.555 8.290 0.010 0.000 0.549 191 I N 6.579 127.158 120.570 0.015 0.000 2.208 191 I HA -0.166 4.128 4.170 0.003 -0.123 0.245 191 I C 0.872 177.062 176.117 0.121 0.000 1.097 191 I CA 0.576 61.895 61.300 0.032 0.000 1.363 191 I CB 0.610 38.604 38.000 -0.010 0.000 1.051 191 I HN -0.112 8.098 8.210 -0.000 0.000 0.413 192 G N -4.192 104.673 108.800 0.108 0.000 2.349 192 G HA2 -0.380 3.853 3.960 0.215 0.000 0.232 192 G HA3 -0.380 3.672 3.960 0.085 -0.041 0.232 192 G C 0.320 175.299 174.900 0.132 0.000 1.240 192 G CA 1.049 46.230 45.100 0.135 0.000 0.870 192 G HN -0.451 7.872 8.290 0.054 0.000 0.528 193 G N 7.028 115.919 108.800 0.152 0.000 3.206 193 G HA2 -0.435 3.612 3.960 0.145 0.000 0.217 193 G HA3 -0.435 3.609 3.960 0.141 0.000 0.217 193 G C -0.646 174.356 174.900 0.169 0.000 1.350 193 G CA 0.239 45.430 45.100 0.151 0.000 0.836 193 G HN 0.607 8.815 8.290 0.171 0.185 0.548 194 D N 4.777 125.292 120.400 0.192 0.000 2.341 194 D HA 0.082 4.905 4.640 0.187 -0.071 0.245 194 D C -1.247 175.161 176.300 0.180 0.000 1.106 194 D CA 0.074 54.195 54.000 0.202 0.000 0.905 194 D CB 0.539 41.446 40.800 0.178 0.000 1.202 194 D HN -0.100 8.303 8.370 0.183 0.076 0.426 195 A N 0.702 123.570 122.820 0.081 0.000 2.287 195 A HA 0.327 4.345 4.320 -0.503 0.000 0.317 195 A C -2.016 175.264 177.584 -0.507 0.000 1.220 195 A CA -1.281 50.575 52.037 -0.303 0.000 0.835 195 A CB 1.571 20.481 19.000 -0.151 0.000 1.180 195 A HN 0.449 8.700 8.150 0.167 0.000 0.500 196 H N 3.681 122.304 119.070 -0.746 0.000 2.457 196 H HA 0.876 5.439 4.556 -0.315 -0.196 0.335 196 H C -0.700 174.155 175.328 -0.788 0.000 1.115 196 H CA -2.926 52.741 56.048 -0.635 0.000 1.219 196 H CB 1.706 31.066 29.762 -0.670 0.000 1.471 196 H HN 0.140 7.314 8.280 -1.661 0.109 0.491 197 F N 0.010 120.056 119.950 0.159 0.000 2.551 197 F HA 0.172 4.883 4.527 0.308 0.000 0.316 197 F C -0.816 175.224 175.800 0.401 0.000 1.089 197 F CA -1.448 56.747 58.000 0.326 0.000 0.915 197 F CB 2.674 41.914 39.000 0.401 0.000 1.186 197 F HN 0.198 8.708 8.300 0.350 0.000 0.456 198 D N 3.036 123.781 120.400 0.576 0.000 2.662 198 D HA -0.012 4.873 4.640 0.408 0.000 0.228 198 D C 0.699 177.375 176.300 0.628 0.000 1.093 198 D CA -1.119 53.151 54.000 0.451 0.000 1.075 198 D CB -1.152 39.766 40.800 0.197 0.000 1.122 198 D HN 0.309 8.971 8.370 0.488 0.000 0.475 199 E N 5.306 125.803 120.200 0.494 0.000 2.070 199 E HA -0.427 4.147 4.350 0.373 0.000 0.197 199 E C 0.875 177.684 176.600 0.347 0.000 1.004 199 E CA 2.997 59.625 56.400 0.380 0.000 0.805 199 E CB -0.066 29.822 29.700 0.314 0.000 0.744 199 E HN -0.019 8.529 8.360 0.386 0.043 0.451 200 D N -2.053 118.479 120.400 0.220 0.000 2.248 200 D HA -0.288 4.440 4.640 0.146 0.000 0.191 200 D C 0.521 177.016 176.300 0.324 0.000 1.013 200 D CA 2.725 56.858 54.000 0.223 0.000 0.883 200 D CB 0.218 41.182 40.800 0.274 0.000 0.915 200 D HN -0.646 7.780 8.370 0.099 0.004 0.448 201 E N -3.204 117.236 120.200 0.400 0.000 2.569 201 E HA -0.164 4.380 4.350 0.324 0.000 0.258 201 E C -0.508 176.419 176.600 0.545 0.000 1.390 201 E CA 0.101 56.753 56.400 0.421 0.000 1.049 201 E CB 0.865 30.756 29.700 0.318 0.000 1.009 201 E HN -0.626 7.976 8.360 0.418 0.009 0.580 202 F N 2.594 122.777 119.950 0.387 0.000 2.552 202 F HA 0.280 4.943 4.527 0.226 0.000 0.369 202 F C -1.942 174.083 175.800 0.375 0.000 1.112 202 F CA -0.998 57.178 58.000 0.294 0.000 1.129 202 F CB 0.479 39.592 39.000 0.188 0.000 1.360 202 F HN 0.023 8.632 8.300 0.516 0.000 0.473 203 W N 4.801 125.952 121.300 -0.247 0.000 2.647 203 W HA 0.376 4.990 4.660 -0.077 0.000 0.328 203 W C -2.250 174.167 176.519 -0.170 0.000 1.018 203 W CA -1.728 55.531 57.345 -0.144 0.000 1.245 203 W CB 1.593 31.011 29.460 -0.069 0.000 1.356 203 W HN -0.102 7.961 8.180 -0.195 0.000 0.443 204 T N -3.190 111.404 114.554 0.068 0.000 2.853 204 T HA 0.267 4.628 4.350 0.019 0.000 0.311 204 T C 0.390 175.222 174.700 0.220 0.000 1.307 204 T CA -1.198 60.947 62.100 0.076 0.000 1.019 204 T CB 3.328 72.236 68.868 0.067 0.000 1.264 204 T HN -0.404 7.919 8.240 0.139 0.000 0.497 205 T N 2.356 117.045 114.554 0.226 0.000 2.665 205 T HA -0.425 4.125 4.350 0.334 0.000 0.268 205 T C 1.295 176.149 174.700 0.256 0.000 1.035 205 T CA 5.213 67.471 62.100 0.262 0.000 1.151 205 T CB 0.209 69.186 68.868 0.182 0.000 0.862 205 T HN 0.690 9.030 8.240 0.166 0.000 0.438 206 H N -3.102 116.032 119.070 0.107 0.000 2.457 206 H HA -0.096 4.521 4.556 0.103 0.000 0.294 206 H C 0.649 176.051 175.328 0.123 0.000 1.064 206 H CA 2.343 58.451 56.048 0.100 0.000 1.330 206 H CB -0.726 29.076 29.762 0.067 0.000 1.395 206 H HN 0.170 8.686 8.280 0.400 0.004 0.541 207 S N -1.063 114.367 115.700 -0.449 0.000 2.388 207 S HA -0.112 4.137 4.470 -0.368 0.000 0.223 207 S C 1.190 175.776 174.600 -0.024 0.000 1.034 207 S CA 0.708 58.754 58.200 -0.257 0.000 0.963 207 S CB 1.729 64.934 63.200 0.008 0.000 0.827 207 S HN -0.464 7.787 8.310 -0.062 0.022 0.481 208 G N -1.700 107.160 108.800 0.099 0.000 2.436 208 G HA2 -0.250 3.950 3.960 0.277 0.000 0.204 208 G HA3 -0.250 3.740 3.960 0.049 0.000 0.204 208 G C 0.600 175.643 174.900 0.239 0.000 1.026 208 G CA 0.141 45.338 45.100 0.162 0.000 0.658 208 G HN 0.170 8.483 8.290 0.142 0.062 0.499 209 G N 1.653 110.555 108.800 0.171 0.000 2.935 209 G HA2 -0.364 3.649 3.960 0.088 0.000 0.222 209 G HA3 -0.364 3.687 3.960 0.152 0.000 0.222 209 G C -0.880 174.060 174.900 0.067 0.000 1.258 209 G CA 1.961 47.139 45.100 0.130 0.000 0.772 209 G HN 0.145 8.433 8.290 0.139 0.086 0.765 210 T N 2.862 117.463 114.554 0.079 0.000 2.786 210 T HA 0.054 4.212 4.350 -0.320 0.000 0.283 210 T C -1.711 173.226 174.700 0.394 0.000 0.992 210 T CA -0.531 61.553 62.100 -0.027 0.000 0.954 210 T CB 1.460 70.129 68.868 -0.333 0.000 0.934 210 T HN -0.381 7.992 8.240 0.222 0.000 0.440 211 N N 7.005 126.007 118.700 0.504 0.000 2.452 211 N HA -0.157 4.751 4.740 0.326 0.028 0.266 211 N C 0.286 176.036 175.510 0.399 0.000 1.209 211 N CA 0.291 53.579 53.050 0.397 0.000 0.929 211 N CB 1.029 39.699 38.487 0.305 0.000 1.063 211 N HN -0.057 8.755 8.380 0.721 0.000 0.472 212 L N 7.287 128.653 121.223 0.239 0.000 1.990 212 L HA -0.362 4.078 4.340 0.167 0.000 0.213 212 L C 0.465 177.386 176.870 0.085 0.000 1.072 212 L CA 3.425 58.275 54.840 0.017 0.000 0.755 212 L CB -0.355 41.462 42.059 -0.402 0.000 0.889 212 L HN 0.402 8.717 8.230 0.142 0.000 0.432 213 F N -3.382 116.547 119.950 -0.035 0.000 2.091 213 F HA -0.382 4.071 4.527 -0.123 0.000 0.299 213 F C 0.909 176.699 175.800 -0.016 0.000 1.103 213 F CA 2.977 60.941 58.000 -0.060 0.000 1.228 213 F CB -0.274 38.696 39.000 -0.051 0.000 0.984 213 F HN -0.299 8.151 8.300 0.249 0.000 0.477 214 L N -2.081 119.194 121.223 0.087 0.000 1.955 214 L HA -0.517 3.687 4.340 -0.227 0.000 0.213 214 L C 1.644 178.498 176.870 -0.026 0.000 1.072 214 L CA 3.436 58.263 54.840 -0.022 0.000 0.755 214 L CB -0.305 41.846 42.059 0.153 0.000 0.888 214 L HN -0.399 8.294 8.230 0.332 -0.263 0.432 215 T N 0.145 114.804 114.554 0.174 0.000 2.788 215 T HA -0.425 3.974 4.350 0.082 0.000 0.268 215 T C 1.763 176.521 174.700 0.097 0.000 1.044 215 T CA 4.821 67.014 62.100 0.155 0.000 1.139 215 T CB -0.502 68.506 68.868 0.235 0.000 0.867 215 T HN -0.233 8.193 8.240 0.309 0.000 0.454 216 A N 2.032 124.880 122.820 0.047 0.000 1.873 216 A HA -0.468 3.963 4.320 0.185 0.000 0.218 216 A C 1.410 178.874 177.584 -0.200 0.000 1.193 216 A CA 3.396 55.388 52.037 -0.075 0.000 0.629 216 A CB -1.006 17.816 19.000 -0.296 0.000 0.826 216 A HN 0.360 8.351 8.150 0.049 0.189 0.447 217 V N -1.005 118.679 119.914 -0.382 0.000 2.250 217 V HA -0.658 3.255 4.120 -0.345 0.000 0.253 217 V C 1.834 177.996 176.094 0.114 0.000 1.065 217 V CA 5.096 67.211 62.300 -0.308 0.000 1.039 217 V CB -0.680 30.800 31.823 -0.571 0.000 0.647 217 V HN 0.179 8.035 8.190 -0.558 0.000 0.446 218 H N 0.069 119.101 119.070 -0.064 0.000 2.290 218 H HA -0.414 4.136 4.556 -0.011 0.000 0.298 218 H C 2.352 177.447 175.328 -0.389 0.000 1.087 218 H CA 3.383 59.346 56.048 -0.143 0.000 1.291 218 H CB 0.335 29.982 29.762 -0.192 0.000 1.369 218 H HN -0.739 7.566 8.280 0.042 0.000 0.492 219 E N -1.549 118.608 120.200 -0.071 0.000 2.072 219 E HA -0.257 3.879 4.350 -0.357 0.000 0.190 219 E C 2.631 179.135 176.600 -0.160 0.000 0.982 219 E CA 2.311 58.599 56.400 -0.188 0.000 0.803 219 E CB -0.383 29.231 29.700 -0.143 0.000 0.755 219 E HN -0.136 8.223 8.360 -0.001 0.000 0.453 220 I N -0.074 120.410 120.570 -0.143 0.000 2.185 220 I HA -0.401 3.638 4.170 -0.217 0.000 0.246 220 I C 2.417 178.440 176.117 -0.158 0.000 1.088 220 I CA 3.362 64.525 61.300 -0.230 0.000 1.347 220 I CB -0.581 37.099 38.000 -0.533 0.000 1.041 220 I HN 0.599 8.636 8.210 -0.109 0.107 0.415 221 G N -1.827 106.856 108.800 -0.195 0.000 2.491 221 G HA2 -0.391 2.986 3.960 -0.973 0.000 0.218 221 G HA3 -0.391 3.208 3.960 -0.662 -0.036 0.218 221 G C 1.538 176.229 174.900 -0.348 0.000 1.180 221 G CA 2.463 47.211 45.100 -0.587 0.000 0.774 221 G HN 0.244 8.326 8.290 -0.038 0.185 0.562 222 H N 2.481 121.351 119.070 -0.332 0.000 2.353 222 H HA -0.241 4.106 4.556 -0.347 0.000 0.298 222 H C 3.256 178.466 175.328 -0.196 0.000 1.103 222 H CA 0.966 56.826 56.048 -0.313 0.000 1.293 222 H CB -0.626 28.904 29.762 -0.387 0.000 1.372 222 H HN 0.146 8.166 8.280 -0.301 0.079 0.501 223 S N -0.952 114.728 115.700 -0.032 0.000 2.419 223 S HA -0.300 4.267 4.470 0.050 -0.067 0.235 223 S C 1.572 176.189 174.600 0.029 0.000 1.019 223 S CA 3.590 61.799 58.200 0.015 0.000 0.982 223 S CB -0.386 62.827 63.200 0.022 0.000 0.789 223 S HN 0.013 8.185 8.310 -0.072 0.095 0.490 224 L N -1.450 119.747 121.223 -0.042 0.000 2.023 224 L HA -0.164 4.197 4.340 0.035 0.000 0.205 224 L C 1.053 177.889 176.870 -0.056 0.000 1.073 224 L CA 1.576 56.390 54.840 -0.044 0.000 0.745 224 L CB 0.618 42.593 42.059 -0.141 0.000 0.900 224 L HN -0.373 7.631 8.230 -0.118 0.155 0.435 225 G N -3.176 105.562 108.800 -0.104 0.000 2.329 225 G HA2 -0.174 3.853 3.960 -0.052 0.000 0.234 225 G HA3 -0.174 3.754 3.960 -0.053 0.000 0.234 225 G C -1.592 173.231 174.900 -0.128 0.000 2.693 225 G CA -0.268 44.784 45.100 -0.080 0.000 1.036 225 G HN -0.471 7.725 8.290 -0.157 0.000 0.602 226 L N 0.533 121.652 121.223 -0.174 0.000 2.415 226 L HA 0.263 4.504 4.340 -0.165 0.000 0.268 226 L C -0.046 176.657 176.870 -0.280 0.000 0.984 226 L CA -0.700 54.018 54.840 -0.204 0.000 0.853 226 L CB 1.860 43.746 42.059 -0.288 0.000 1.215 226 L HN -0.035 8.098 8.230 -0.161 0.000 0.419 227 G N 3.434 112.107 108.800 -0.211 0.000 3.397 227 G HA2 -0.091 3.644 3.960 -0.375 0.000 0.248 227 G HA3 -0.091 3.840 3.960 -0.047 0.000 0.248 227 G C -0.921 173.952 174.900 -0.045 0.000 1.284 227 G CA -0.020 44.967 45.100 -0.189 0.000 1.570 227 G HN 0.601 8.816 8.290 -0.126 0.000 0.587 228 H N -2.495 116.546 119.070 -0.048 0.000 4.747 228 H HA -0.462 4.214 4.556 -0.036 -0.142 0.260 228 H C -1.305 174.034 175.328 0.018 0.000 0.537 228 H CA 0.754 56.805 56.048 0.004 0.000 0.689 228 H CB -0.818 28.974 29.762 0.050 0.000 0.913 228 H HN -0.185 7.721 8.280 -0.433 0.114 0.306 229 S N 1.643 117.450 115.700 0.179 0.000 2.502 229 S HA 0.253 4.786 4.470 0.104 0.000 0.304 229 S C 0.302 175.041 174.600 0.232 0.000 1.097 229 S CA -0.385 57.904 58.200 0.147 0.000 1.045 229 S CB 1.659 64.924 63.200 0.107 0.000 1.019 229 S HN 0.047 8.495 8.310 0.231 0.000 0.481 230 S N 3.366 119.172 115.700 0.176 0.000 3.864 230 S HA 0.040 4.689 4.470 0.297 0.000 0.202 230 S C -1.149 173.541 174.600 0.149 0.000 1.402 230 S CA -0.045 58.277 58.200 0.203 0.000 1.072 230 S CB -1.371 61.905 63.200 0.125 0.000 1.383 230 S HN 0.422 8.806 8.310 0.123 0.000 0.458 231 D N 1.600 122.065 120.400 0.109 0.000 2.886 231 D HA 0.233 4.773 4.640 -0.167 0.000 0.216 231 D C -2.223 173.720 176.300 -0.596 0.000 1.256 231 D CA -2.182 51.724 54.000 -0.157 0.000 0.844 231 D CB 2.903 43.661 40.800 -0.070 0.000 1.669 231 D HN -0.459 8.000 8.370 0.271 0.074 0.513 232 P HA 0.060 3.039 4.420 -2.401 0.000 0.230 232 P C -0.308 176.705 177.300 -0.478 0.000 1.168 232 P CA 1.043 63.378 63.100 -1.275 0.000 0.793 232 P CB 1.294 32.425 31.700 -0.949 0.000 0.851 233 K N -1.916 118.315 120.400 -0.282 0.000 2.228 233 K HA -0.106 4.136 4.320 -0.130 0.000 0.202 233 K C 0.553 177.099 176.600 -0.089 0.000 1.051 233 K CA 0.380 56.579 56.287 -0.146 0.000 0.960 233 K CB -0.103 32.333 32.500 -0.108 0.000 0.743 233 K HN -0.163 8.123 8.250 -0.284 -0.207 0.458 234 A N -0.042 122.738 122.820 -0.068 0.000 2.488 234 A HA -0.091 4.322 4.320 0.048 -0.065 0.249 234 A C 0.851 178.490 177.584 0.091 0.000 1.083 234 A CA 0.438 52.495 52.037 0.035 0.000 0.768 234 A CB -0.002 19.041 19.000 0.071 0.000 1.017 234 A HN -0.079 8.256 8.150 -0.128 -0.261 0.496 235 V N 6.724 126.707 119.914 0.116 0.000 2.667 235 V HA -0.361 3.827 4.120 0.114 0.000 0.252 235 V C 1.409 177.651 176.094 0.247 0.000 1.065 235 V CA 3.795 66.179 62.300 0.140 0.000 1.083 235 V CB -0.063 31.774 31.823 0.023 0.000 0.692 235 V HN 0.597 9.004 8.190 0.105 -0.154 0.468 236 M N -1.720 117.991 119.600 0.185 0.000 2.426 236 M HA -0.302 3.873 4.480 -0.509 0.000 0.261 236 M C -0.010 176.384 176.300 0.157 0.000 1.068 236 M CA 0.580 55.838 55.300 -0.070 0.000 1.066 236 M CB -0.919 31.660 32.600 -0.036 0.000 1.399 236 M HN -0.796 7.864 8.290 0.239 -0.226 0.449 237 F N 2.560 122.612 119.950 0.171 0.000 2.607 237 F HA -0.006 4.766 4.527 0.181 -0.136 0.374 237 F C -0.663 175.361 175.800 0.373 0.000 1.104 237 F CA -1.190 56.938 58.000 0.214 0.000 1.296 237 F CB 0.723 39.801 39.000 0.130 0.000 1.085 237 F HN -0.673 7.711 8.300 0.424 0.170 0.584 238 P HA -0.113 4.532 4.420 0.375 0.000 0.222 238 P C -1.265 175.935 177.300 -0.166 0.000 1.147 238 P CA 0.769 63.860 63.100 -0.016 0.000 0.790 238 P CB 0.460 31.967 31.700 -0.322 0.000 0.780 239 T N -1.416 112.919 114.554 -0.365 0.000 2.806 239 T HA 0.020 4.313 4.350 -0.095 0.000 0.290 239 T C -1.034 173.770 174.700 0.173 0.000 0.966 239 T CA -0.339 61.691 62.100 -0.116 0.000 1.060 239 T CB 0.509 69.198 68.868 -0.298 0.000 0.927 239 T HN -0.749 6.907 8.240 -0.910 0.037 0.485 240 Y N 6.708 127.018 120.300 0.016 0.000 2.346 240 Y HA -0.092 4.498 4.550 0.066 0.000 0.330 240 Y C -0.729 175.237 175.900 0.110 0.000 1.178 240 Y CA 1.302 59.432 58.100 0.050 0.000 1.331 240 Y CB 0.996 39.448 38.460 -0.013 0.000 1.253 240 Y HN 0.116 8.521 8.280 0.208 0.000 0.529 241 K N 9.189 129.318 120.400 -0.453 0.000 2.550 241 K HA -0.000 4.185 4.320 -0.224 0.000 0.252 241 K C -2.367 173.926 176.600 -0.513 0.000 0.943 241 K CA -0.899 55.182 56.287 -0.342 0.000 0.806 241 K CB 1.960 34.428 32.500 -0.054 0.000 1.289 241 K HN -0.042 7.850 8.250 -0.597 0.000 0.435 242 Y N 4.846 124.851 120.300 -0.491 0.000 2.804 242 Y HA -0.237 4.097 4.550 -0.361 0.000 0.338 242 Y C -0.770 175.044 175.900 -0.144 0.000 1.252 242 Y CA 0.901 58.834 58.100 -0.278 0.000 1.576 242 Y CB 0.563 38.982 38.460 -0.069 0.000 1.223 242 Y HN 0.053 8.287 8.280 -0.078 0.000 0.536 243 V N 3.624 123.354 119.914 -0.306 0.000 2.509 243 V HA 0.127 4.197 4.120 -0.084 0.000 0.284 243 V C -0.704 175.282 176.094 -0.180 0.000 1.047 243 V CA -1.312 60.886 62.300 -0.170 0.000 0.952 243 V CB 2.079 33.828 31.823 -0.123 0.000 0.988 243 V HN -0.329 7.597 8.190 -0.440 0.000 0.469 244 D N 7.718 128.090 120.400 -0.046 0.000 2.441 244 D HA -0.006 4.633 4.640 -0.001 0.000 0.243 244 D C 0.919 177.215 176.300 -0.007 0.000 1.257 244 D CA 0.870 54.866 54.000 -0.008 0.000 1.027 244 D CB -1.270 39.549 40.800 0.031 0.000 1.084 244 D HN 0.282 8.640 8.370 -0.020 0.000 0.514 245 I N 3.030 123.580 120.570 -0.034 0.000 2.300 245 I HA -0.579 3.650 4.170 0.100 0.000 0.252 245 I C 0.612 176.753 176.117 0.040 0.000 1.119 245 I CA 2.883 64.187 61.300 0.007 0.000 1.384 245 I CB -0.368 37.550 38.000 -0.136 0.000 1.062 245 I HN -0.153 7.995 8.210 -0.102 0.000 0.426 246 N N -1.389 117.318 118.700 0.013 0.000 2.111 246 N HA -0.280 4.458 4.740 -0.003 0.000 0.197 246 N C 0.888 176.430 175.510 0.052 0.000 1.011 246 N CA 2.778 55.840 53.050 0.019 0.000 0.880 246 N CB -0.580 37.919 38.487 0.020 0.000 1.031 246 N HN -0.003 8.352 8.380 0.002 0.026 0.444 247 T N -0.919 113.674 114.554 0.066 0.000 2.894 247 T HA -0.131 4.255 4.350 0.060 0.000 0.258 247 T C 0.519 175.308 174.700 0.148 0.000 1.043 247 T CA 1.720 63.862 62.100 0.072 0.000 1.141 247 T CB 0.773 69.658 68.868 0.029 0.000 0.873 247 T HN -0.399 7.744 8.240 0.050 0.127 0.449 248 F N 1.943 121.868 119.950 -0.042 0.000 2.555 248 F HA -0.501 4.015 4.527 -0.019 0.000 0.252 248 F C -1.740 174.024 175.800 -0.059 0.000 1.036 248 F CA 0.726 58.703 58.000 -0.039 0.000 0.963 248 F CB -0.844 38.132 39.000 -0.040 0.000 1.076 248 F HN -0.481 7.842 8.300 0.160 0.074 0.832 249 R N 2.461 122.796 120.500 -0.274 0.000 2.733 249 R HA 0.255 4.336 4.340 -0.431 0.000 0.272 249 R C -2.518 173.588 176.300 -0.324 0.000 1.029 249 R CA -1.145 54.773 56.100 -0.302 0.000 0.888 249 R CB 1.942 32.165 30.300 -0.128 0.000 1.251 249 R HN -0.295 7.849 8.270 -0.210 0.000 0.464 250 L N -0.578 120.465 121.223 -0.301 0.000 2.334 250 L HA 0.347 4.504 4.340 -0.304 0.000 0.270 250 L C -0.152 176.657 176.870 -0.101 0.000 1.018 250 L CA -1.215 53.468 54.840 -0.261 0.000 0.811 250 L CB 1.122 43.001 42.059 -0.300 0.000 1.271 250 L HN 0.132 8.208 8.230 -0.257 0.000 0.443 251 S N 0.416 116.092 115.700 -0.041 0.000 2.592 251 S HA 0.025 4.477 4.470 -0.030 0.000 0.271 251 S C 1.130 175.741 174.600 0.019 0.000 1.326 251 S CA -0.123 58.069 58.200 -0.015 0.000 1.024 251 S CB 1.800 64.989 63.200 -0.018 0.000 0.921 251 S HN 0.285 8.581 8.310 -0.023 0.000 0.527 252 A N 4.943 127.769 122.820 0.011 0.000 1.883 252 A HA -0.397 3.940 4.320 0.028 0.000 0.217 252 A C 1.608 179.213 177.584 0.035 0.000 1.186 252 A CA 3.516 55.566 52.037 0.023 0.000 0.624 252 A CB -0.917 18.091 19.000 0.012 0.000 0.822 252 A HN 0.757 8.905 8.150 -0.003 0.000 0.444 253 D N -1.686 118.730 120.400 0.027 0.000 2.126 253 D HA -0.363 4.294 4.640 0.028 0.000 0.190 253 D C 2.115 178.448 176.300 0.055 0.000 1.001 253 D CA 4.339 58.358 54.000 0.032 0.000 0.841 253 D CB -0.818 39.992 40.800 0.017 0.000 0.949 253 D HN 0.359 8.738 8.370 0.014 0.000 0.446 254 D N -0.603 119.845 120.400 0.080 0.000 2.097 254 D HA -0.239 4.465 4.640 0.107 0.000 0.195 254 D C 2.206 178.602 176.300 0.161 0.000 0.989 254 D CA 2.746 56.832 54.000 0.143 0.000 0.827 254 D CB -0.124 40.819 40.800 0.237 0.000 0.966 254 D HN -0.105 8.224 8.370 0.063 0.079 0.456 255 I N 0.082 120.745 120.570 0.155 0.000 2.194 255 I HA -0.617 3.683 4.170 0.216 0.000 0.246 255 I C 2.096 178.271 176.117 0.096 0.000 1.093 255 I CA 4.123 65.510 61.300 0.145 0.000 1.355 255 I CB -0.216 37.845 38.000 0.102 0.000 1.046 255 I HN 0.377 8.480 8.210 0.119 0.179 0.413 256 R N -1.466 119.075 120.500 0.068 0.000 2.073 256 R HA -0.337 4.036 4.340 0.054 0.000 0.234 256 R C 2.492 178.815 176.300 0.040 0.000 1.134 256 R CA 3.770 59.901 56.100 0.051 0.000 0.952 256 R CB -0.442 29.882 30.300 0.039 0.000 0.850 256 R HN 0.130 8.353 8.270 0.065 0.086 0.433 257 G N -0.503 108.314 108.800 0.029 0.000 2.553 257 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.218 257 G HA3 -0.314 3.653 3.960 -0.017 -0.017 0.218 257 G C 0.817 175.692 174.900 -0.043 0.000 1.195 257 G CA 2.256 47.352 45.100 -0.007 0.000 0.779 257 G HN -0.072 8.187 8.290 0.042 0.057 0.577 258 I N -2.482 118.051 120.570 -0.063 0.000 2.252 258 I HA -0.349 3.697 4.170 -0.208 0.000 0.245 258 I C 2.311 178.430 176.117 0.004 0.000 1.102 258 I CA 2.040 63.271 61.300 -0.115 0.000 1.385 258 I CB -0.612 37.284 38.000 -0.175 0.000 1.064 258 I HN -0.058 8.038 8.210 -0.016 0.105 0.414 259 Q N 0.757 120.595 119.800 0.064 0.000 2.170 259 Q HA -0.363 4.068 4.340 0.152 0.000 0.203 259 Q C 2.748 178.821 176.000 0.121 0.000 0.976 259 Q CA 3.244 59.115 55.803 0.113 0.000 0.858 259 Q CB -0.877 27.925 28.738 0.107 0.000 0.907 259 Q HN 0.091 8.400 8.270 0.065 0.000 0.433 260 S N 0.780 116.523 115.700 0.071 0.000 2.493 260 S HA -0.260 4.268 4.470 0.096 0.000 0.243 260 S C 1.845 176.481 174.600 0.061 0.000 0.991 260 S CA 2.554 60.793 58.200 0.066 0.000 0.957 260 S CB -0.382 62.837 63.200 0.030 0.000 0.756 260 S HN -0.167 8.056 8.310 0.045 0.114 0.521 261 L N 0.029 121.279 121.223 0.046 0.000 2.197 261 L HA -0.366 3.968 4.340 -0.010 0.000 0.215 261 L C 1.574 178.480 176.870 0.060 0.000 1.095 261 L CA 2.561 57.421 54.840 0.033 0.000 0.764 261 L CB -0.237 41.837 42.059 0.024 0.000 0.897 261 L HN -0.159 7.906 8.230 0.039 0.188 0.436 262 Y N -1.983 118.353 120.300 0.059 0.000 2.200 262 Y HA -0.311 4.278 4.550 0.065 0.000 0.290 262 Y C -0.313 175.590 175.900 0.006 0.000 1.137 262 Y CA 2.083 60.209 58.100 0.044 0.000 1.163 262 Y CB 1.243 39.720 38.460 0.029 0.000 0.988 262 Y HN -0.141 8.156 8.280 0.266 0.143 0.518 263 G N 0.000 108.891 108.800 0.151 0.000 5.446 263 G HA2 0.000 nan 3.960 nan 0.000 0.244 263 G HA3 0.000 4.036 3.960 0.127 0.000 0.244 263 G CA 0.000 45.156 45.100 0.093 0.000 0.502 263 G HN 0.000 8.302 8.290 0.177 0.094 0.925