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 1gwp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 4.389 4.420 -0.052 0.000 0.216 1 P C 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 1 P CB 0.000 31.679 31.700 -0.034 0.000 0.726 2 I N 4.117 124.686 120.570 -0.001 0.000 2.493 2 I HA 0.407 4.700 4.170 0.058 -0.089 0.298 2 I C -0.742 175.374 176.117 -0.002 0.000 0.998 2 I CA -1.109 60.203 61.300 0.021 0.000 1.137 2 I CB 3.018 41.030 38.000 0.020 0.000 1.310 2 I HN -0.166 8.031 8.210 -0.022 0.000 0.445 3 V N 3.178 123.089 119.914 -0.005 0.000 3.130 3 V HA 0.542 4.652 4.120 -0.016 0.000 0.310 3 V C -2.341 173.738 176.094 -0.026 0.000 1.158 3 V CA -3.168 59.122 62.300 -0.017 0.000 1.029 3 V CB 3.182 34.995 31.823 -0.016 0.000 1.057 3 V HN 0.895 9.083 8.190 -0.003 0.000 0.436 4 Q N 0.871 120.656 119.800 -0.026 0.000 2.314 4 Q HA 0.412 4.883 4.340 -0.036 -0.152 0.259 4 Q C 0.063 176.044 176.000 -0.032 0.000 0.951 4 Q CA -0.847 54.938 55.803 -0.030 0.000 0.909 4 Q CB 1.432 30.155 28.738 -0.026 0.000 1.236 4 Q HN 0.244 8.501 8.270 -0.022 0.000 0.444 5 N N 3.789 122.466 118.700 -0.039 0.000 2.148 5 N HA -0.219 4.498 4.740 -0.038 0.000 0.212 5 N C 0.916 176.408 175.510 -0.030 0.000 1.340 5 N CA 1.717 54.744 53.050 -0.038 0.000 0.882 5 N CB 0.632 39.093 38.487 -0.044 0.000 1.085 5 N HN 0.496 8.746 8.380 -0.046 0.103 0.437 6 L N 0.329 121.536 121.223 -0.028 0.000 2.127 6 L HA -0.083 4.244 4.340 -0.021 0.000 0.203 6 L C 1.166 178.023 176.870 -0.023 0.000 1.080 6 L CA 2.683 57.509 54.840 -0.023 0.000 0.768 6 L CB 0.253 42.300 42.059 -0.020 0.000 0.924 6 L HN 0.278 8.491 8.230 -0.029 0.000 0.444 7 Q N -0.544 119.240 119.800 -0.026 0.000 1.967 7 Q HA -0.086 4.241 4.340 -0.022 0.000 0.202 7 Q C 0.061 176.045 176.000 -0.027 0.000 0.985 7 Q CA 1.296 57.083 55.803 -0.025 0.000 0.839 7 Q CB 0.281 29.002 28.738 -0.028 0.000 0.906 7 Q HN -0.042 8.211 8.270 -0.028 0.000 0.423 8 G N -4.333 104.448 108.800 -0.032 0.000 2.927 8 G HA2 -0.039 3.903 3.960 -0.030 0.000 0.233 8 G HA3 -0.039 3.903 3.960 -0.031 0.000 0.233 8 G C -2.261 172.613 174.900 -0.042 0.000 3.757 8 G CA -0.205 44.875 45.100 -0.033 0.000 0.546 8 G HN -0.192 8.077 8.290 -0.035 0.000 0.384 9 Q N 0.596 120.368 119.800 -0.046 0.000 2.578 9 Q HA 0.161 4.464 4.340 -0.062 0.000 0.284 9 Q C -2.075 173.890 176.000 -0.059 0.000 0.960 9 Q CA -0.976 54.792 55.803 -0.058 0.000 0.809 9 Q CB 3.702 32.401 28.738 -0.065 0.000 1.462 9 Q HN -0.176 8.068 8.270 -0.043 0.000 0.392 10 M N 3.405 122.966 119.600 -0.066 0.000 2.129 10 M HA 0.313 4.886 4.480 -0.050 -0.124 0.348 10 M C -1.213 175.039 176.300 -0.079 0.000 1.116 10 M CA -0.642 54.622 55.300 -0.059 0.000 1.022 10 M CB 0.623 33.194 32.600 -0.049 0.000 1.599 10 M HN 0.224 8.468 8.290 -0.076 0.000 0.449 11 V N 0.683 120.546 119.914 -0.085 0.000 3.049 11 V HA 0.663 4.660 4.120 -0.206 0.000 0.309 11 V C -2.658 173.372 176.094 -0.106 0.000 1.148 11 V CA -2.859 59.346 62.300 -0.159 0.000 0.990 11 V CB 3.462 35.178 31.823 -0.178 0.000 1.039 11 V HN 0.726 8.878 8.190 -0.063 0.000 0.430 12 H N -0.392 118.657 119.070 -0.036 0.000 2.525 12 H HA 0.592 5.215 4.556 -0.039 -0.090 0.340 12 H C -0.507 174.802 175.328 -0.032 0.000 1.168 12 H CA -2.092 53.934 56.048 -0.037 0.000 1.247 12 H CB 1.976 31.714 29.762 -0.041 0.000 1.568 12 H HN 0.207 8.019 8.280 -0.779 0.000 0.536 13 Q N -0.405 119.495 119.800 0.166 0.000 2.233 13 Q HA 0.168 4.561 4.340 0.088 0.000 0.340 13 Q C -0.630 175.429 176.000 0.098 0.000 0.899 13 Q CA -1.246 54.617 55.803 0.099 0.000 1.139 13 Q CB -0.641 28.118 28.738 0.034 0.000 1.273 13 Q HN -0.125 8.230 8.270 0.142 0.000 0.431 14 A N -0.216 122.697 122.820 0.155 0.000 6.458 14 A HA -0.300 3.987 4.320 -0.055 0.000 0.279 14 A C -1.255 176.321 177.584 -0.013 0.000 2.024 14 A CA 1.303 53.357 52.037 0.028 0.000 0.770 14 A CB -0.218 18.807 19.000 0.041 0.000 1.107 14 A HN -0.748 7.569 8.150 0.370 0.056 0.396 15 I N -0.684 119.867 120.570 -0.032 0.000 3.432 15 I HA -0.019 4.119 4.170 -0.053 0.000 0.291 15 I C -0.804 175.305 176.117 -0.014 0.000 1.127 15 I CA 0.112 61.389 61.300 -0.037 0.000 0.962 15 I CB 0.799 38.772 38.000 -0.045 0.000 1.550 15 I HN -0.039 8.151 8.210 -0.033 0.000 0.736 16 S N -1.378 114.315 115.700 -0.011 0.000 2.542 16 S HA 0.494 4.968 4.470 0.007 0.000 0.293 16 S C -1.477 173.135 174.600 0.019 0.000 1.089 16 S CA -3.521 54.682 58.200 0.004 0.000 0.961 16 S CB 2.003 65.204 63.200 0.002 0.000 1.062 16 S HN -0.202 8.096 8.310 -0.021 0.000 0.483 17 P HA -0.018 4.427 4.420 0.041 0.000 0.219 17 P C 1.328 178.654 177.300 0.045 0.000 1.154 17 P CA 2.010 65.131 63.100 0.035 0.000 0.826 17 P CB 0.398 32.115 31.700 0.028 0.000 0.795 18 R N -1.801 118.721 120.500 0.037 0.000 2.115 18 R HA -0.189 4.177 4.340 0.043 0.000 0.230 18 R C 2.296 178.633 176.300 0.060 0.000 1.111 18 R CA 3.061 59.187 56.100 0.042 0.000 0.976 18 R CB -0.507 29.812 30.300 0.031 0.000 0.870 18 R HN -0.358 7.929 8.270 0.029 0.000 0.445 19 T N 2.589 117.176 114.554 0.055 0.000 2.732 19 T HA -0.180 4.219 4.350 0.082 0.000 0.261 19 T C 1.933 176.715 174.700 0.137 0.000 1.040 19 T CA 4.450 66.593 62.100 0.071 0.000 1.145 19 T CB -0.120 68.759 68.868 0.018 0.000 0.866 19 T HN -0.488 7.678 8.240 0.038 0.097 0.427 20 L N 0.915 122.208 121.223 0.116 0.000 2.083 20 L HA -0.465 4.025 4.340 0.249 0.000 0.209 20 L C 1.625 178.621 176.870 0.210 0.000 1.083 20 L CA 3.364 58.314 54.840 0.182 0.000 0.752 20 L CB -0.400 41.729 42.059 0.117 0.000 0.899 20 L HN 0.012 8.285 8.230 0.072 0.000 0.433 21 N N -0.660 118.119 118.700 0.131 0.000 2.039 21 N HA -0.361 4.433 4.740 0.089 0.000 0.193 21 N C 1.748 177.320 175.510 0.104 0.000 1.044 21 N CA 3.359 56.468 53.050 0.098 0.000 0.847 21 N CB -0.410 38.116 38.487 0.065 0.000 1.030 21 N HN 0.291 8.613 8.380 0.102 0.119 0.422 22 A N 0.185 123.074 122.820 0.114 0.000 1.892 22 A HA -0.310 4.049 4.320 0.065 0.000 0.218 22 A C 1.891 179.561 177.584 0.144 0.000 1.188 22 A CA 3.048 55.149 52.037 0.107 0.000 0.631 22 A CB -0.880 18.186 19.000 0.109 0.000 0.822 22 A HN -0.140 7.969 8.150 0.108 0.106 0.447 23 W N -0.696 120.621 121.300 0.028 0.000 2.311 23 W HA -0.429 4.254 4.660 0.038 0.000 0.326 23 W C 1.550 178.076 176.519 0.013 0.000 1.239 23 W CA 2.852 60.218 57.345 0.036 0.000 1.258 23 W CB 0.157 29.662 29.460 0.074 0.000 1.165 23 W HN 0.279 8.567 8.180 0.359 0.108 0.466 24 V N -1.023 118.884 119.914 -0.011 0.000 2.317 24 V HA -0.677 3.277 4.120 -0.278 0.000 0.251 24 V C 2.495 178.485 176.094 -0.174 0.000 1.065 24 V CA 4.232 66.450 62.300 -0.137 0.000 1.049 24 V CB -1.136 30.697 31.823 0.016 0.000 0.651 24 V HN 0.579 8.794 8.190 0.228 0.111 0.450 25 K N -0.463 119.883 120.400 -0.090 0.000 2.057 25 K HA -0.309 3.971 4.320 -0.068 0.000 0.207 25 K C 2.559 179.077 176.600 -0.136 0.000 1.049 25 K CA 3.328 59.568 56.287 -0.078 0.000 0.931 25 K CB -0.058 32.428 32.500 -0.025 0.000 0.714 25 K HN -0.095 8.055 8.250 -0.023 0.087 0.440 26 V N 0.635 120.434 119.914 -0.192 0.000 2.223 26 V HA -0.436 3.596 4.120 -0.147 0.000 0.244 26 V C 2.293 178.165 176.094 -0.369 0.000 1.045 26 V CA 3.648 65.799 62.300 -0.247 0.000 1.000 26 V CB -0.690 30.995 31.823 -0.230 0.000 0.635 26 V HN 0.185 8.072 8.190 -0.162 0.206 0.445 27 V N -1.053 118.461 119.914 -0.666 0.000 2.363 27 V HA -0.598 3.160 4.120 -0.603 0.000 0.254 27 V C 2.621 178.552 176.094 -0.271 0.000 1.074 27 V CA 4.418 66.358 62.300 -0.601 0.000 1.069 27 V CB -0.577 30.770 31.823 -0.793 0.000 0.659 27 V HN 0.136 7.747 8.190 -0.965 0.000 0.455 28 E N -0.330 119.740 120.200 -0.216 0.000 2.051 28 E HA -0.307 3.997 4.350 -0.078 0.000 0.192 28 E C 1.491 178.042 176.600 -0.082 0.000 0.991 28 E CA 2.809 59.144 56.400 -0.109 0.000 0.799 28 E CB 0.004 29.654 29.700 -0.084 0.000 0.748 28 E HN -0.356 7.763 8.360 -0.255 0.088 0.449 29 E N -4.070 116.072 120.200 -0.097 0.000 2.476 29 E HA -0.058 4.264 4.350 -0.046 0.000 0.191 29 E C 0.200 176.757 176.600 -0.072 0.000 1.064 29 E CA 0.006 56.366 56.400 -0.067 0.000 0.866 29 E CB 0.069 29.736 29.700 -0.056 0.000 0.952 29 E HN -0.336 7.868 8.360 -0.125 0.082 0.492 30 K N -2.807 117.529 120.400 -0.106 0.000 2.446 30 K HA 0.100 4.380 4.320 -0.068 0.000 0.238 30 K C -1.091 175.478 176.600 -0.051 0.000 1.193 30 K CA -0.058 56.169 56.287 -0.101 0.000 0.782 30 K CB 2.438 34.827 32.500 -0.185 0.000 1.506 30 K HN -0.122 7.891 8.250 -0.136 0.155 0.417 31 A N -0.732 122.058 122.820 -0.050 0.000 3.040 31 A HA -0.220 4.213 4.320 0.150 -0.023 0.279 31 A C -1.051 176.631 177.584 0.165 0.000 1.380 31 A CA 0.150 52.240 52.037 0.089 0.000 0.734 31 A CB -1.892 17.155 19.000 0.078 0.000 1.061 31 A HN 0.091 8.065 8.150 -0.138 0.093 0.446 32 F N -4.754 115.071 119.950 -0.207 0.000 2.969 32 F HA -0.437 3.948 4.527 -0.236 0.000 0.273 32 F C -1.941 173.696 175.800 -0.272 0.000 0.986 32 F CA 0.505 58.344 58.000 -0.267 0.000 0.926 32 F CB -1.242 37.539 39.000 -0.365 0.000 0.887 32 F HN 0.105 8.398 8.300 -0.011 0.000 0.816 33 S N -1.657 113.992 115.700 -0.085 0.000 2.730 33 S HA 0.217 4.660 4.470 -0.045 0.000 0.284 33 S C -0.964 173.606 174.600 -0.050 0.000 1.153 33 S CA -2.542 55.625 58.200 -0.054 0.000 0.995 33 S CB 1.526 64.707 63.200 -0.033 0.000 1.058 33 S HN -0.531 7.706 8.310 -0.121 0.000 0.552 34 P HA 0.154 4.573 4.420 -0.003 0.000 0.245 34 P C -0.768 176.537 177.300 0.008 0.000 1.212 34 P CA 1.107 64.207 63.100 0.000 0.000 0.774 34 P CB 0.184 31.893 31.700 0.015 0.000 0.999 35 E N -3.795 116.405 120.200 -0.001 0.000 2.481 35 E HA 0.108 4.471 4.350 0.023 0.000 0.198 35 E C -0.257 176.356 176.600 0.022 0.000 1.027 35 E CA -0.336 56.071 56.400 0.011 0.000 0.900 35 E CB -0.325 29.377 29.700 0.003 0.000 0.993 35 E HN 0.090 8.362 8.360 -0.015 0.079 0.482 36 V N -0.818 119.099 119.914 0.005 0.000 3.570 36 V HA 0.012 4.195 4.120 0.104 0.000 0.257 36 V C 0.425 176.615 176.094 0.160 0.000 1.272 36 V CA 0.500 62.828 62.300 0.046 0.000 1.079 36 V CB 1.256 32.987 31.823 -0.153 0.000 0.829 36 V HN -0.404 7.604 8.190 -0.021 0.169 0.454 37 I N 1.565 122.176 120.570 0.068 0.000 2.226 37 I HA -0.230 4.004 4.170 0.107 0.000 0.245 37 I C -1.252 174.945 176.117 0.133 0.000 1.100 37 I CA 6.350 67.704 61.300 0.090 0.000 1.374 37 I CB -2.717 35.304 38.000 0.034 0.000 1.057 37 I HN -0.647 7.574 8.210 0.018 0.000 0.413 38 P HA -0.030 4.431 4.420 0.068 0.000 0.219 38 P C 1.561 178.923 177.300 0.104 0.000 1.154 38 P CA 2.492 65.641 63.100 0.082 0.000 0.826 38 P CB -0.258 31.477 31.700 0.058 0.000 0.795 39 M N -2.546 117.150 119.600 0.160 0.000 2.229 39 M HA -0.270 4.286 4.480 0.127 0.000 0.264 39 M C 1.810 178.249 176.300 0.233 0.000 1.063 39 M CA 3.777 59.197 55.300 0.201 0.000 1.114 39 M CB -0.270 32.488 32.600 0.264 0.000 1.387 39 M HN -0.553 7.759 8.290 0.164 0.076 0.420 40 F N 0.431 120.422 119.950 0.067 0.000 2.187 40 F HA -0.264 3.982 4.527 -0.469 0.000 0.295 40 F C 1.256 176.934 175.800 -0.204 0.000 1.091 40 F CA 2.499 60.362 58.000 -0.227 0.000 1.308 40 F CB 0.389 39.265 39.000 -0.208 0.000 1.030 40 F HN 0.454 8.898 8.300 0.428 0.113 0.487 41 S N 0.399 116.082 115.700 -0.028 0.000 2.370 41 S HA -0.481 3.870 4.470 -0.198 0.000 0.226 41 S C 1.919 176.437 174.600 -0.136 0.000 1.033 41 S CA 3.406 61.541 58.200 -0.108 0.000 1.011 41 S CB 0.229 63.421 63.200 -0.013 0.000 0.852 41 S HN -0.103 8.277 8.310 0.117 0.000 0.457 42 A N 1.391 124.167 122.820 -0.074 0.000 1.873 42 A HA -0.189 4.094 4.320 -0.062 0.000 0.215 42 A C 2.487 180.002 177.584 -0.114 0.000 1.186 42 A CA 2.588 54.586 52.037 -0.066 0.000 0.616 42 A CB -0.544 18.447 19.000 -0.015 0.000 0.823 42 A HN -0.243 7.895 8.150 -0.020 0.000 0.442 43 L N -4.087 117.048 121.223 -0.147 0.000 2.191 43 L HA -0.270 3.996 4.340 -0.123 0.000 0.212 43 L C 1.214 177.903 176.870 -0.301 0.000 1.103 43 L CA 2.693 57.414 54.840 -0.199 0.000 0.769 43 L CB 0.307 42.242 42.059 -0.206 0.000 0.908 43 L HN -0.316 7.736 8.230 -0.115 0.109 0.438 44 S N -3.766 111.695 115.700 -0.397 0.000 2.506 44 S HA 0.030 4.283 4.470 -0.361 0.000 0.245 44 S C 0.736 175.185 174.600 -0.252 0.000 1.088 44 S CA -1.419 56.537 58.200 -0.406 0.000 1.099 44 S CB -0.598 62.217 63.200 -0.641 0.000 0.805 44 S HN -0.212 7.631 8.310 -0.402 0.226 0.461 45 E N 3.057 123.150 120.200 -0.178 0.000 2.086 45 E HA -0.283 4.078 4.350 -0.110 -0.078 0.200 45 E C -0.348 176.187 176.600 -0.109 0.000 1.012 45 E CA 3.331 59.660 56.400 -0.118 0.000 0.812 45 E CB 0.391 30.041 29.700 -0.083 0.000 0.743 45 E HN -0.525 7.599 8.360 -0.170 0.133 0.453 46 G N -4.727 104.007 108.800 -0.111 0.000 4.632 46 G HA2 0.216 4.133 3.960 -0.072 0.000 0.244 46 G HA3 0.216 4.118 3.960 -0.097 0.000 0.244 46 G C -2.586 172.255 174.900 -0.099 0.000 1.070 46 G CA -1.170 43.874 45.100 -0.094 0.000 0.791 46 G HN -0.076 8.143 8.290 -0.119 0.000 0.544 47 A N 1.097 123.838 122.820 -0.132 0.000 2.252 47 A HA 0.327 4.653 4.320 -0.113 -0.074 0.305 47 A C -1.046 176.470 177.584 -0.112 0.000 1.097 47 A CA -1.236 50.721 52.037 -0.135 0.000 0.849 47 A CB 1.794 20.677 19.000 -0.195 0.000 1.142 47 A HN -0.740 7.314 8.150 -0.160 0.000 0.499 48 T N -3.060 111.420 114.554 -0.123 0.000 2.833 48 T HA 0.362 4.641 4.350 -0.120 0.000 0.292 48 T C -0.154 174.485 174.700 -0.101 0.000 1.031 48 T CA -1.922 60.097 62.100 -0.135 0.000 0.937 48 T CB -0.626 68.111 68.868 -0.219 0.000 1.256 48 T HN -0.339 8.072 8.240 -0.139 -0.254 0.551 49 P HA -0.039 4.415 4.420 0.056 0.000 0.218 49 P C 1.813 179.096 177.300 -0.027 0.000 1.152 49 P CA 2.736 65.793 63.100 -0.071 0.000 0.826 49 P CB 0.302 31.884 31.700 -0.196 0.000 0.790 50 Q N -1.998 117.741 119.800 -0.101 0.000 2.172 50 Q HA -0.310 4.003 4.340 -0.045 0.000 0.200 50 Q C 2.202 178.153 176.000 -0.081 0.000 0.964 50 Q CA 3.649 59.399 55.803 -0.088 0.000 0.855 50 Q CB -0.199 28.457 28.738 -0.136 0.000 0.918 50 Q HN -0.457 7.716 8.270 -0.162 0.000 0.444 51 D N 1.385 121.716 120.400 -0.115 0.000 2.084 51 D HA -0.205 4.373 4.640 -0.104 0.000 0.199 51 D C 2.255 178.485 176.300 -0.117 0.000 0.981 51 D CA 3.396 57.324 54.000 -0.119 0.000 0.841 51 D CB -0.171 40.540 40.800 -0.149 0.000 0.997 51 D HN -0.588 7.597 8.370 -0.144 0.099 0.454 52 L N -1.549 119.605 121.223 -0.115 0.000 2.079 52 L HA -0.371 3.806 4.340 -0.271 0.000 0.210 52 L C 2.002 178.857 176.870 -0.026 0.000 1.081 52 L CA 3.345 58.105 54.840 -0.133 0.000 0.752 52 L CB -0.162 41.836 42.059 -0.101 0.000 0.896 52 L HN -0.081 8.092 8.230 -0.094 0.000 0.433 53 N N -1.997 116.716 118.700 0.022 0.000 2.142 53 N HA -0.302 4.480 4.740 0.070 0.000 0.186 53 N C 1.734 177.267 175.510 0.039 0.000 1.023 53 N CA 3.263 56.343 53.050 0.051 0.000 0.852 53 N CB -0.277 38.242 38.487 0.054 0.000 0.998 53 N HN 0.100 8.377 8.380 0.020 0.114 0.424 54 T N 3.476 118.036 114.554 0.010 0.000 2.708 54 T HA -0.375 3.995 4.350 0.032 0.000 0.266 54 T C 2.037 176.766 174.700 0.048 0.000 1.037 54 T CA 4.675 66.787 62.100 0.019 0.000 1.146 54 T CB -0.164 68.699 68.868 -0.007 0.000 0.865 54 T HN -0.019 8.011 8.240 -0.015 0.200 0.435 55 M N 1.265 120.874 119.600 0.016 0.000 2.229 55 M HA -0.361 4.160 4.480 0.069 0.000 0.264 55 M C 1.949 178.365 176.300 0.194 0.000 1.063 55 M CA 4.105 59.432 55.300 0.044 0.000 1.114 55 M CB 0.010 32.523 32.600 -0.145 0.000 1.387 55 M HN 0.158 8.423 8.290 -0.041 0.000 0.420 56 L N -1.219 120.107 121.223 0.172 0.000 2.027 56 L HA -0.367 4.067 4.340 0.156 0.000 0.206 56 L C 2.051 178.993 176.870 0.120 0.000 1.074 56 L CA 3.334 58.266 54.840 0.154 0.000 0.745 56 L CB -0.324 41.806 42.059 0.119 0.000 0.898 56 L HN -0.081 8.011 8.230 0.115 0.206 0.433 57 N N -3.556 115.204 118.700 0.100 0.000 2.309 57 N HA -0.191 4.591 4.740 0.070 0.000 0.182 57 N C 1.309 176.876 175.510 0.095 0.000 1.018 57 N CA 2.360 55.458 53.050 0.081 0.000 0.876 57 N CB 0.361 38.886 38.487 0.064 0.000 0.972 57 N HN 0.201 8.526 8.380 0.090 0.108 0.434 58 T N -0.802 113.835 114.554 0.138 0.000 2.788 58 T HA -0.215 4.209 4.350 0.123 0.000 0.268 58 T C 0.505 175.302 174.700 0.161 0.000 1.044 58 T CA 2.606 64.809 62.100 0.171 0.000 1.139 58 T CB 0.313 69.338 68.868 0.262 0.000 0.867 58 T HN -0.186 7.929 8.240 0.147 0.213 0.454 59 V N 0.198 120.227 119.914 0.193 0.000 3.552 59 V HA -0.318 3.855 4.120 0.088 0.000 0.296 59 V C 1.662 177.759 176.094 0.005 0.000 1.193 59 V CA 1.414 63.781 62.300 0.112 0.000 1.314 59 V CB 0.866 32.770 31.823 0.136 0.000 1.053 59 V HN -0.840 7.385 8.190 0.229 0.102 0.507 60 G N 1.628 110.380 108.800 -0.081 0.000 2.574 60 G HA2 -0.218 3.667 3.960 -0.125 0.000 0.220 60 G HA3 -0.218 3.748 3.960 0.011 0.000 0.220 60 G C -0.658 174.174 174.900 -0.115 0.000 1.173 60 G CA 1.545 46.582 45.100 -0.104 0.000 0.772 60 G HN 0.288 8.554 8.290 -0.041 0.000 0.585 61 G N -1.211 107.407 108.800 -0.303 0.000 2.798 61 G HA2 -0.326 3.628 3.960 -0.009 0.000 0.167 61 G HA3 -0.326 3.594 3.960 -0.066 0.000 0.167 61 G C -1.316 173.583 174.900 -0.002 0.000 1.082 61 G CA -0.519 44.523 45.100 -0.096 0.000 0.905 61 G HN -0.185 7.737 8.290 -0.614 0.000 0.514 62 H N 0.168 119.211 119.070 -0.044 0.000 2.594 62 H HA 0.236 4.754 4.556 -0.064 0.000 0.304 62 H C 0.335 175.634 175.328 -0.048 0.000 1.068 62 H CA -2.277 53.718 56.048 -0.089 0.000 1.308 62 H CB 0.084 29.718 29.762 -0.213 0.000 1.409 62 H HN -0.345 7.637 8.280 -0.496 0.000 0.460 63 Q N 6.483 126.334 119.800 0.085 0.000 2.181 63 Q HA -0.394 3.974 4.340 0.048 0.000 0.205 63 Q C 1.300 177.327 176.000 0.045 0.000 0.980 63 Q CA 2.881 58.714 55.803 0.051 0.000 0.862 63 Q CB -0.531 28.228 28.738 0.035 0.000 0.905 63 Q HN 0.878 9.199 8.270 0.084 0.000 0.429 64 A N -0.375 122.471 122.820 0.044 0.000 1.855 64 A HA -0.241 4.096 4.320 0.027 0.000 0.215 64 A C 1.585 179.200 177.584 0.051 0.000 1.191 64 A CA 2.584 54.641 52.037 0.033 0.000 0.613 64 A CB -1.294 17.711 19.000 0.010 0.000 0.829 64 A HN 0.095 8.259 8.150 0.049 0.016 0.442 65 A N -1.928 120.917 122.820 0.043 0.000 1.858 65 A HA -0.437 3.933 4.320 0.083 0.000 0.216 65 A C 1.860 179.509 177.584 0.108 0.000 1.190 65 A CA 2.933 54.995 52.037 0.042 0.000 0.617 65 A CB -0.739 18.119 19.000 -0.235 0.000 0.827 65 A HN 0.013 8.191 8.150 0.046 0.000 0.443 66 M N -2.232 117.420 119.600 0.087 0.000 2.149 66 M HA -0.367 4.179 4.480 0.110 0.000 0.261 66 M C 2.333 178.673 176.300 0.066 0.000 1.064 66 M CA 1.967 57.318 55.300 0.086 0.000 1.102 66 M CB -1.206 31.433 32.600 0.065 0.000 1.369 66 M HN 0.434 8.761 8.290 0.060 0.000 0.408 67 Q N 0.313 120.146 119.800 0.055 0.000 2.030 67 Q HA -0.336 4.026 4.340 0.037 0.000 0.204 67 Q C 2.370 178.395 176.000 0.042 0.000 0.986 67 Q CA 3.410 59.238 55.803 0.042 0.000 0.843 67 Q CB -0.384 28.374 28.738 0.033 0.000 0.904 67 Q HN 0.077 8.172 8.270 0.054 0.208 0.420 68 M N 0.097 119.729 119.600 0.054 0.000 2.108 68 M HA -0.386 4.117 4.480 0.039 0.000 0.261 68 M C 2.180 178.509 176.300 0.050 0.000 1.066 68 M CA 4.160 59.492 55.300 0.054 0.000 1.107 68 M CB 0.144 32.790 32.600 0.077 0.000 1.356 68 M HN -0.229 8.099 8.290 0.063 0.000 0.406 69 L N -0.557 120.707 121.223 0.067 0.000 2.131 69 L HA -0.424 3.946 4.340 0.050 0.000 0.210 69 L C 1.377 178.264 176.870 0.028 0.000 1.092 69 L CA 3.822 58.695 54.840 0.055 0.000 0.759 69 L CB -0.260 41.846 42.059 0.078 0.000 0.903 69 L HN 0.196 8.409 8.230 0.086 0.069 0.435 70 K N -0.669 119.750 120.400 0.031 0.000 2.025 70 K HA -0.435 3.900 4.320 0.026 0.000 0.207 70 K C 2.161 178.761 176.600 -0.001 0.000 1.049 70 K CA 3.887 60.187 56.287 0.022 0.000 0.933 70 K CB -0.234 32.283 32.500 0.029 0.000 0.714 70 K HN 0.079 8.238 8.250 0.041 0.116 0.438 71 E N -1.198 119.002 120.200 -0.000 0.000 2.077 71 E HA -0.312 4.026 4.350 -0.020 0.000 0.193 71 E C 2.587 179.162 176.600 -0.041 0.000 0.989 71 E CA 3.192 59.582 56.400 -0.016 0.000 0.800 71 E CB -0.065 29.633 29.700 -0.004 0.000 0.746 71 E HN -0.232 8.135 8.360 0.012 0.000 0.452 72 T N 1.885 116.420 114.554 -0.032 0.000 2.595 72 T HA -0.307 4.008 4.350 -0.058 0.000 0.264 72 T C 1.963 176.583 174.700 -0.133 0.000 1.058 72 T CA 4.667 66.733 62.100 -0.056 0.000 1.166 72 T CB -0.270 68.589 68.868 -0.016 0.000 0.863 72 T HN 0.214 8.340 8.240 -0.008 0.109 0.415 73 I N 0.623 121.127 120.570 -0.110 0.000 2.145 73 I HA -0.662 3.345 4.170 -0.271 0.000 0.244 73 I C 1.418 177.333 176.117 -0.335 0.000 1.075 73 I CA 4.826 66.014 61.300 -0.186 0.000 1.332 73 I CB -0.677 37.322 38.000 -0.001 0.000 1.033 73 I HN 0.243 8.424 8.210 -0.049 0.000 0.410 74 N N -1.463 117.130 118.700 -0.178 0.000 2.149 74 N HA -0.376 4.265 4.740 -0.165 0.000 0.188 74 N C 2.081 177.464 175.510 -0.212 0.000 1.019 74 N CA 3.616 56.568 53.050 -0.165 0.000 0.857 74 N CB -0.312 38.127 38.487 -0.080 0.000 0.997 74 N HN -0.089 8.237 8.380 -0.102 -0.008 0.426 75 E N 0.267 120.348 120.200 -0.197 0.000 2.031 75 E HA -0.343 3.935 4.350 -0.120 0.000 0.193 75 E C 2.135 178.587 176.600 -0.246 0.000 0.994 75 E CA 3.347 59.646 56.400 -0.168 0.000 0.800 75 E CB -0.124 29.507 29.700 -0.115 0.000 0.752 75 E HN -0.061 8.068 8.360 -0.169 0.130 0.447 76 E N -1.049 118.889 120.200 -0.435 0.000 2.097 76 E HA -0.355 3.833 4.350 -0.270 0.000 0.196 76 E C 2.388 178.650 176.600 -0.564 0.000 1.000 76 E CA 2.994 59.025 56.400 -0.615 0.000 0.804 76 E CB -0.266 28.605 29.700 -1.380 0.000 0.740 76 E HN -0.205 7.881 8.360 -0.456 0.000 0.454 77 A N -1.386 120.959 122.820 -0.791 0.000 1.883 77 A HA -0.293 3.798 4.320 -0.383 0.000 0.217 77 A C 2.023 179.575 177.584 -0.053 0.000 1.186 77 A CA 3.080 54.867 52.037 -0.416 0.000 0.624 77 A CB -0.891 17.902 19.000 -0.346 0.000 0.822 77 A HN -0.094 7.524 8.150 -0.890 -0.003 0.444 78 A N -1.340 121.425 122.820 -0.092 0.000 1.892 78 A HA -0.471 3.848 4.320 -0.001 0.000 0.218 78 A C 2.029 179.631 177.584 0.031 0.000 1.188 78 A CA 3.214 55.238 52.037 -0.021 0.000 0.631 78 A CB -0.852 18.119 19.000 -0.047 0.000 0.822 78 A HN -0.022 7.960 8.150 -0.166 0.068 0.447 79 E N -1.382 118.836 120.200 0.030 0.000 2.118 79 E HA -0.365 3.993 4.350 0.013 0.000 0.195 79 E C 2.118 178.799 176.600 0.135 0.000 0.992 79 E CA 2.897 59.333 56.400 0.060 0.000 0.804 79 E CB -0.179 29.558 29.700 0.061 0.000 0.741 79 E HN -0.094 8.184 8.360 -0.025 0.067 0.458 80 W N 0.532 121.846 121.300 0.024 0.000 2.355 80 W HA -0.289 4.533 4.660 0.269 0.000 0.309 80 W C 1.690 178.299 176.519 0.150 0.000 1.206 80 W CA 3.336 60.783 57.345 0.171 0.000 1.284 80 W CB 0.403 29.989 29.460 0.211 0.000 1.145 80 W HN 0.197 8.485 8.180 0.383 0.122 0.502 81 D N -1.042 119.511 120.400 0.254 0.000 2.117 81 D HA -0.234 4.638 4.640 0.169 -0.131 0.198 81 D C 2.793 179.118 176.300 0.042 0.000 0.982 81 D CA 2.881 56.962 54.000 0.133 0.000 0.828 81 D CB -0.266 40.583 40.800 0.082 0.000 0.967 81 D HN -0.295 8.142 8.370 0.244 0.079 0.464 82 R N -1.432 119.076 120.500 0.013 0.000 2.091 82 R HA -0.239 4.085 4.340 -0.027 0.000 0.238 82 R C 2.126 178.366 176.300 -0.101 0.000 1.136 82 R CA 2.108 58.186 56.100 -0.036 0.000 0.959 82 R CB -0.123 30.155 30.300 -0.036 0.000 0.856 82 R HN -0.094 8.017 8.270 0.038 0.183 0.437 83 L N -1.479 119.631 121.223 -0.189 0.000 1.960 83 L HA -0.192 3.953 4.340 -0.325 0.000 0.209 83 L C 1.047 177.666 176.870 -0.419 0.000 1.090 83 L CA 2.256 56.838 54.840 -0.429 0.000 0.759 83 L CB 0.486 42.084 42.059 -0.768 0.000 0.892 83 L HN 0.328 8.360 8.230 -0.143 0.112 0.436 84 H N -3.539 115.435 119.070 -0.159 0.000 2.705 84 H HA 0.305 4.819 4.556 -0.070 0.000 0.291 84 H C -1.961 173.355 175.328 -0.020 0.000 1.085 84 H CA -3.354 52.636 56.048 -0.097 0.000 1.357 84 H CB -0.569 29.108 29.762 -0.141 0.000 1.419 84 H HN -0.431 7.552 8.280 -0.495 0.000 0.462 85 P HA 0.143 4.700 4.420 0.051 -0.106 0.286 85 P C -0.852 176.514 177.300 0.110 0.000 1.293 85 P CA -0.921 62.225 63.100 0.077 0.000 0.770 85 P CB 1.491 33.237 31.700 0.077 0.000 1.206 86 V N -1.524 118.430 119.914 0.067 0.000 2.915 86 V HA 0.049 4.283 4.120 0.190 0.000 0.273 86 V C -1.178 174.920 176.094 0.006 0.000 1.538 86 V CA 0.230 62.594 62.300 0.106 0.000 0.946 86 V CB 2.504 34.385 31.823 0.097 0.000 1.183 86 V HN 0.029 8.189 8.190 -0.049 0.000 0.446 87 H N 7.780 126.877 119.070 0.045 0.000 2.691 87 H HA 0.321 4.898 4.556 0.036 0.000 0.281 87 H C -0.563 174.788 175.328 0.038 0.000 1.121 87 H CA -1.058 55.013 56.048 0.037 0.000 1.254 87 H CB -0.082 29.697 29.762 0.029 0.000 1.390 87 H HN 0.336 8.811 8.280 0.324 0.000 0.491 88 A N 4.331 127.207 122.820 0.094 0.000 2.526 88 A HA -0.175 4.195 4.320 0.084 0.000 0.287 88 A C -0.846 176.786 177.584 0.081 0.000 1.232 88 A CA 0.655 52.739 52.037 0.078 0.000 0.900 88 A CB -0.574 18.457 19.000 0.052 0.000 1.077 88 A HN 0.625 8.798 8.150 0.039 0.000 0.535 89 G N 3.031 111.880 108.800 0.081 0.000 3.302 89 G HA2 0.243 4.243 3.960 0.067 0.000 0.170 89 G HA3 0.243 4.238 3.960 0.059 0.000 0.170 89 G C -2.665 172.263 174.900 0.047 0.000 1.119 89 G CA -0.212 44.926 45.100 0.064 0.000 0.826 89 G HN 0.006 8.347 8.290 0.084 0.000 0.646 90 P HA 0.177 4.612 4.420 0.025 0.000 0.276 90 P C -1.450 175.865 177.300 0.025 0.000 1.244 90 P CA -0.252 62.863 63.100 0.026 0.000 0.801 90 P CB 0.879 32.590 31.700 0.019 0.000 1.006 91 I N -0.536 120.045 120.570 0.018 0.000 2.715 91 I HA 0.018 4.195 4.170 0.012 0.000 0.288 91 I C -1.171 174.947 176.117 0.002 0.000 1.371 91 I CA -0.199 61.109 61.300 0.012 0.000 1.056 91 I CB 2.492 40.503 38.000 0.017 0.000 1.339 91 I HN -0.274 7.944 8.210 0.015 0.000 0.425 92 A N 8.406 131.224 122.820 -0.003 0.000 2.615 92 A HA 0.021 4.338 4.320 -0.005 0.000 0.230 92 A C -1.385 176.191 177.584 -0.012 0.000 1.062 92 A CA -0.053 51.979 52.037 -0.008 0.000 0.758 92 A CB -0.594 18.399 19.000 -0.012 0.000 0.995 92 A HN 0.212 8.361 8.150 -0.003 0.000 0.511 93 P HA -0.118 4.295 4.420 -0.012 0.000 0.260 93 P C -0.557 176.731 177.300 -0.020 0.000 1.651 93 P CA 0.304 63.397 63.100 -0.013 0.000 1.139 93 P CB -1.861 29.833 31.700 -0.009 0.000 1.756 94 G N 3.943 112.725 108.800 -0.030 0.000 2.273 94 G HA2 -0.219 3.721 3.960 -0.034 0.000 0.162 94 G HA3 -0.219 3.714 3.960 -0.045 0.000 0.162 94 G C -0.903 173.959 174.900 -0.064 0.000 1.006 94 G CA -0.227 44.847 45.100 -0.042 0.000 0.704 94 G HN -0.086 8.185 8.290 -0.030 0.000 0.487 95 Q N 1.636 121.400 119.800 -0.059 0.000 2.286 95 Q HA 0.020 4.303 4.340 -0.096 0.000 0.257 95 Q C -0.165 175.770 176.000 -0.109 0.000 0.941 95 Q CA -0.190 55.566 55.803 -0.079 0.000 0.912 95 Q CB 0.681 29.392 28.738 -0.045 0.000 1.192 95 Q HN -0.280 7.853 8.270 -0.041 0.112 0.410 96 M N 4.375 123.860 119.600 -0.191 0.000 2.226 96 M HA 0.011 4.344 4.480 -0.245 0.000 0.324 96 M C -0.245 176.016 176.300 -0.066 0.000 1.112 96 M CA 0.883 56.035 55.300 -0.245 0.000 1.176 96 M CB 1.212 33.501 32.600 -0.518 0.000 1.430 96 M HN 0.100 8.249 8.290 -0.234 0.000 0.462 97 R N 1.129 121.664 120.500 0.059 0.000 2.912 97 R HA 0.330 4.751 4.340 0.134 0.000 0.262 97 R C -2.115 174.451 176.300 0.443 0.000 1.057 97 R CA -0.782 55.437 56.100 0.197 0.000 0.981 97 R CB 3.431 33.827 30.300 0.160 0.000 1.201 97 R HN 0.190 8.481 8.270 0.035 0.000 0.484 98 E N 0.519 120.891 120.200 0.286 0.000 2.437 98 E HA 0.410 4.896 4.350 0.226 0.000 0.238 98 E C -1.581 175.076 176.600 0.095 0.000 0.969 98 E CA -2.498 54.022 56.400 0.200 0.000 0.759 98 E CB 1.343 31.136 29.700 0.155 0.000 1.283 98 E HN 0.312 8.789 8.360 0.195 0.000 0.416 99 P HA 0.037 4.492 4.420 0.057 0.000 0.228 99 P C -1.169 176.133 177.300 0.003 0.000 1.748 99 P CA -0.766 62.347 63.100 0.023 0.000 0.909 99 P CB -1.016 30.694 31.700 0.017 0.000 1.882 100 R N -1.789 118.749 120.500 0.063 0.000 3.541 100 R HA -0.449 4.054 4.340 0.271 0.000 0.594 100 R C 1.751 178.112 176.300 0.102 0.000 0.241 100 R CA 0.946 57.146 56.100 0.166 0.000 1.834 100 R CB -1.798 28.599 30.300 0.161 0.000 0.914 100 R HN 0.413 8.638 8.270 0.082 0.095 0.604 101 G N -0.496 108.431 108.800 0.211 0.000 2.545 101 G HA2 -0.446 3.612 3.960 0.163 0.000 0.222 101 G HA3 -0.446 3.435 3.960 -0.133 0.000 0.222 101 G C 0.995 175.983 174.900 0.145 0.000 1.126 101 G CA 2.134 47.310 45.100 0.127 0.000 0.754 101 G HN 0.616 9.154 8.290 0.413 0.000 0.583 102 S N 2.387 118.122 115.700 0.058 0.000 2.413 102 S HA -0.468 4.032 4.470 0.050 0.000 0.237 102 S C 1.633 176.204 174.600 -0.049 0.000 1.044 102 S CA 3.425 61.639 58.200 0.023 0.000 1.024 102 S CB -0.762 62.442 63.200 0.008 0.000 0.829 102 S HN -0.234 8.105 8.310 0.061 0.007 0.475 103 D N 0.834 121.131 120.400 -0.172 0.000 2.091 103 D HA -0.120 4.324 4.640 -0.327 0.000 0.199 103 D C 2.297 178.325 176.300 -0.454 0.000 0.980 103 D CA 3.008 56.757 54.000 -0.418 0.000 0.831 103 D CB 0.119 40.444 40.800 -0.791 0.000 0.987 103 D HN 0.312 8.435 8.370 -0.149 0.158 0.460 104 I N -1.984 118.319 120.570 -0.446 0.000 2.916 104 I HA -0.320 3.448 4.170 -0.671 0.000 0.267 104 I C 0.739 176.607 176.117 -0.415 0.000 1.263 104 I CA 2.361 63.289 61.300 -0.620 0.000 1.471 104 I CB -0.361 37.041 38.000 -0.998 0.000 1.089 104 I HN -0.297 7.615 8.210 -0.373 0.075 0.468 105 A N -3.156 119.691 122.820 0.045 0.000 2.066 105 A HA -0.051 4.704 4.320 0.726 0.000 0.218 105 A C 0.625 178.230 177.584 0.034 0.000 1.157 105 A CA 0.998 53.222 52.037 0.310 0.000 0.670 105 A CB 0.469 19.632 19.000 0.272 0.000 0.804 105 A HN -0.035 8.026 8.150 0.036 0.111 0.453 106 G N -2.481 106.219 108.800 -0.166 0.000 2.131 106 G HA2 -0.268 3.578 3.960 -0.191 0.000 0.223 106 G HA3 -0.268 3.750 3.960 -0.214 -0.186 0.223 106 G C 0.838 175.711 174.900 -0.045 0.000 0.990 106 G CA 0.233 45.233 45.100 -0.166 0.000 0.671 106 G HN -0.185 7.826 8.290 -0.207 0.155 0.521 107 T N -2.022 112.521 114.554 -0.020 0.000 2.896 107 T HA -0.083 4.279 4.350 0.021 0.000 0.263 107 T C 0.769 175.477 174.700 0.014 0.000 1.050 107 T CA 2.420 64.526 62.100 0.010 0.000 1.140 107 T CB 0.427 69.306 68.868 0.019 0.000 0.877 107 T HN -0.466 7.723 8.240 -0.030 0.032 0.457 108 T N 0.108 114.665 114.554 0.005 0.000 2.959 108 T HA 0.077 4.465 4.350 0.063 0.000 0.254 108 T C -0.783 173.990 174.700 0.122 0.000 1.003 108 T CA -0.869 61.266 62.100 0.058 0.000 0.950 108 T CB 1.046 69.952 68.868 0.064 0.000 1.090 108 T HN -0.302 7.916 8.240 -0.038 0.000 0.503 109 S N 1.520 117.254 115.700 0.057 0.000 2.501 109 S HA 0.286 5.170 4.470 0.364 -0.196 0.301 109 S C -1.019 173.611 174.600 0.051 0.000 1.096 109 S CA -1.093 57.209 58.200 0.170 0.000 1.063 109 S CB 2.279 65.515 63.200 0.059 0.000 1.042 109 S HN -0.687 7.596 8.310 -0.045 0.000 0.494 110 T N 1.757 116.362 114.554 0.085 0.000 2.765 110 T HA 0.230 4.567 4.350 -0.021 0.000 0.251 110 T C 1.448 176.149 174.700 0.003 0.000 1.027 110 T CA -1.378 60.733 62.100 0.019 0.000 1.030 110 T CB 1.187 70.073 68.868 0.031 0.000 1.935 110 T HN -0.017 8.315 8.240 0.153 0.000 0.563 111 L N 0.563 121.787 121.223 0.002 0.000 2.007 111 L HA -0.125 4.190 4.340 -0.042 0.000 0.205 111 L C 1.024 177.929 176.870 0.059 0.000 1.073 111 L CA 3.304 58.145 54.840 0.003 0.000 0.744 111 L CB 0.048 42.105 42.059 -0.004 0.000 0.898 111 L HN 0.185 8.419 8.230 0.007 0.000 0.435 112 Q N -1.279 118.557 119.800 0.060 0.000 2.046 112 Q HA -0.426 3.947 4.340 0.054 0.000 0.200 112 Q C 2.399 178.419 176.000 0.034 0.000 0.975 112 Q CA 3.991 59.820 55.803 0.043 0.000 0.836 112 Q CB -0.673 28.076 28.738 0.019 0.000 0.896 112 Q HN 0.322 8.621 8.270 0.049 0.000 0.428 113 E N -0.970 119.263 120.200 0.055 0.000 2.038 113 E HA -0.425 3.884 4.350 -0.068 0.000 0.195 113 E C 2.274 179.024 176.600 0.249 0.000 1.000 113 E CA 3.978 60.423 56.400 0.076 0.000 0.803 113 E CB -0.445 29.369 29.700 0.191 0.000 0.750 113 E HN 0.403 8.798 8.360 0.059 0.000 0.448 114 Q N -1.410 118.545 119.800 0.259 0.000 2.124 114 Q HA -0.325 4.288 4.340 0.455 0.000 0.202 114 Q C 2.665 178.763 176.000 0.163 0.000 0.977 114 Q CA 2.989 58.933 55.803 0.234 0.000 0.850 114 Q CB 0.021 28.759 28.738 0.001 0.000 0.901 114 Q HN -0.427 7.818 8.270 0.159 0.121 0.429 115 I N -0.177 120.450 120.570 0.095 0.000 2.226 115 I HA -0.438 3.763 4.170 0.051 0.000 0.245 115 I C 1.468 177.601 176.117 0.026 0.000 1.100 115 I CA 3.209 64.541 61.300 0.054 0.000 1.374 115 I CB -0.127 37.900 38.000 0.045 0.000 1.057 115 I HN -0.025 8.131 8.210 0.085 0.104 0.413 116 G N -1.287 107.520 108.800 0.012 0.000 2.404 116 G HA2 -0.273 3.656 3.960 -0.053 0.000 0.215 116 G HA3 -0.273 3.561 3.960 -0.210 0.000 0.215 116 G C 1.445 176.425 174.900 0.134 0.000 1.174 116 G CA 1.801 46.873 45.100 -0.047 0.000 0.780 116 G HN -0.263 7.947 8.290 0.022 0.094 0.537 117 W N 0.577 121.952 121.300 0.124 0.000 2.342 117 W HA -0.211 4.534 4.660 0.142 0.000 0.297 117 W C 1.176 177.725 176.519 0.050 0.000 1.213 117 W CA 2.705 60.103 57.345 0.088 0.000 1.251 117 W CB 0.107 29.567 29.460 -0.000 0.000 1.136 117 W HN -0.235 8.111 8.180 0.277 0.000 0.526 118 M N -3.804 115.924 119.600 0.213 0.000 2.514 118 M HA 0.108 4.936 4.480 0.105 -0.285 0.258 118 M C 0.103 176.433 176.300 0.050 0.000 1.119 118 M CA 2.424 57.783 55.300 0.099 0.000 1.111 118 M CB 0.340 32.967 32.600 0.045 0.000 1.390 118 M HN -0.343 7.974 8.290 0.201 0.093 0.475 119 T N -1.684 112.878 114.554 0.013 0.000 3.215 119 T HA 0.162 4.484 4.350 -0.047 0.000 0.271 119 T C -1.416 173.186 174.700 -0.163 0.000 1.012 119 T CA -0.087 61.965 62.100 -0.081 0.000 0.899 119 T CB -0.047 68.744 68.868 -0.129 0.000 1.089 119 T HN -0.845 7.136 8.240 0.029 0.276 0.552 120 H N 1.145 120.214 119.070 -0.003 0.000 2.676 120 H HA 0.294 4.829 4.556 -0.034 0.000 0.352 120 H C -1.923 173.410 175.328 0.010 0.000 1.193 120 H CA -1.371 54.667 56.048 -0.016 0.000 1.243 120 H CB 3.325 33.058 29.762 -0.048 0.000 1.751 120 H HN -0.764 7.533 8.280 0.142 0.068 0.567 121 N N 0.816 119.634 118.700 0.196 0.000 2.446 121 N HA 0.137 5.003 4.740 0.090 -0.073 0.265 121 N C -1.624 173.937 175.510 0.086 0.000 0.975 121 N CA -1.510 51.604 53.050 0.106 0.000 0.928 121 N CB 1.604 40.135 38.487 0.074 0.000 1.160 121 N HN 0.152 8.698 8.380 0.276 0.000 0.495 122 P HA 0.446 4.906 4.420 0.066 0.000 0.274 122 P C -2.600 174.762 177.300 0.104 0.000 1.246 122 P CA -1.938 61.208 63.100 0.076 0.000 0.795 122 P CB -0.410 31.326 31.700 0.060 0.000 1.006 123 P HA 0.020 4.635 4.420 0.113 -0.128 0.281 123 P C -1.027 176.329 177.300 0.092 0.000 1.286 123 P CA -0.607 62.546 63.100 0.088 0.000 0.772 123 P CB 0.470 32.200 31.700 0.051 0.000 0.862 124 I N 6.853 127.501 120.570 0.130 0.000 2.396 124 I HA 0.159 4.385 4.170 0.092 0.000 0.289 124 I C -0.284 175.857 176.117 0.040 0.000 1.056 124 I CA -2.359 59.004 61.300 0.105 0.000 1.365 124 I CB 0.124 38.218 38.000 0.157 0.000 1.407 124 I HN 0.842 9.057 8.210 0.180 0.102 0.509 125 P HA 0.107 4.509 4.420 -0.030 0.000 0.249 125 P C -0.012 177.204 177.300 -0.140 0.000 1.686 125 P CA -0.679 62.402 63.100 -0.032 0.000 0.873 125 P CB -2.004 29.702 31.700 0.010 0.000 1.828 126 V N 1.715 121.528 119.914 -0.168 0.000 2.453 126 V HA -0.425 3.411 4.120 -0.473 0.000 0.252 126 V C 0.804 176.700 176.094 -0.329 0.000 1.068 126 V CA 3.480 65.585 62.300 -0.325 0.000 1.070 126 V CB 0.002 31.666 31.823 -0.266 0.000 0.664 126 V HN 0.262 8.296 8.190 -0.087 0.104 0.461 127 G N -1.140 107.541 108.800 -0.198 0.000 2.547 127 G HA2 -0.376 3.514 3.960 -0.116 0.000 0.214 127 G HA3 -0.376 3.491 3.960 -0.154 0.000 0.214 127 G C 0.024 174.825 174.900 -0.165 0.000 1.254 127 G CA 2.061 47.067 45.100 -0.156 0.000 0.817 127 G HN 0.066 8.255 8.290 -0.140 0.017 0.551 128 E N 2.900 123.019 120.200 -0.135 0.000 2.171 128 E HA -0.315 3.970 4.350 -0.109 0.000 0.197 128 E C 2.751 179.245 176.600 -0.178 0.000 0.997 128 E CA 2.635 58.965 56.400 -0.117 0.000 0.810 128 E CB -0.177 29.488 29.700 -0.058 0.000 0.738 128 E HN 0.261 8.557 8.360 -0.107 0.000 0.467 129 I N -0.496 119.894 120.570 -0.300 0.000 2.113 129 I HA -0.539 3.419 4.170 -0.352 0.000 0.238 129 I C 1.745 177.312 176.117 -0.916 0.000 1.070 129 I CA 4.710 65.650 61.300 -0.600 0.000 1.332 129 I CB 0.086 37.582 38.000 -0.839 0.000 1.044 129 I HN 0.517 8.437 8.210 -0.279 0.123 0.402 130 Y N -0.288 119.436 120.300 -0.960 0.000 2.165 130 Y HA -0.524 3.436 4.550 -0.983 0.000 0.286 130 Y C 1.642 177.347 175.900 -0.325 0.000 1.155 130 Y CA 2.858 60.524 58.100 -0.723 0.000 1.164 130 Y CB -0.344 37.823 38.460 -0.488 0.000 0.978 130 Y HN -0.278 7.583 8.280 -0.520 0.107 0.513 131 K N -0.573 119.708 120.400 -0.199 0.000 2.063 131 K HA -0.463 3.719 4.320 -0.230 0.000 0.208 131 K C 2.485 179.020 176.600 -0.109 0.000 1.048 131 K CA 3.791 59.968 56.287 -0.183 0.000 0.928 131 K CB -0.322 32.077 32.500 -0.167 0.000 0.713 131 K HN 0.466 8.500 8.250 -0.180 0.109 0.442 132 R N -1.060 119.401 120.500 -0.065 0.000 2.092 132 R HA -0.287 4.084 4.340 0.051 0.000 0.231 132 R C 2.613 179.040 176.300 0.211 0.000 1.119 132 R CA 3.316 59.461 56.100 0.076 0.000 0.970 132 R CB -0.127 30.256 30.300 0.139 0.000 0.864 132 R HN -0.253 7.850 8.270 -0.134 0.087 0.440 133 W N -0.938 120.302 121.300 -0.101 0.000 2.352 133 W HA -0.231 4.391 4.660 -0.062 0.000 0.322 133 W C 2.360 178.793 176.519 -0.143 0.000 1.208 133 W CA 1.912 59.184 57.345 -0.122 0.000 1.286 133 W CB -0.689 28.669 29.460 -0.169 0.000 1.167 133 W HN -0.095 8.032 8.180 0.075 0.098 0.469 134 I N -1.268 119.298 120.570 -0.006 0.000 2.143 134 I HA -0.659 3.478 4.170 -0.055 0.000 0.245 134 I C 2.446 178.590 176.117 0.046 0.000 1.068 134 I CA 4.432 65.698 61.300 -0.056 0.000 1.326 134 I CB -0.429 37.470 38.000 -0.168 0.000 1.028 134 I HN 0.519 8.643 8.210 -0.143 0.000 0.412 135 I N -1.272 119.330 120.570 0.054 0.000 2.286 135 I HA -0.425 3.817 4.170 0.120 0.000 0.248 135 I C 1.712 177.873 176.117 0.074 0.000 1.115 135 I CA 3.035 64.384 61.300 0.082 0.000 1.392 135 I CB -0.619 37.417 38.000 0.060 0.000 1.065 135 I HN -0.225 8.003 8.210 0.015 -0.008 0.418 136 L N -0.291 120.982 121.223 0.084 0.000 2.012 136 L HA -0.464 3.918 4.340 0.071 0.000 0.210 136 L C 2.036 178.938 176.870 0.053 0.000 1.073 136 L CA 3.915 58.798 54.840 0.072 0.000 0.748 136 L CB -0.531 41.575 42.059 0.078 0.000 0.891 136 L HN 0.255 8.314 8.230 0.105 0.235 0.431 137 G N -1.773 107.057 108.800 0.050 0.000 2.433 137 G HA2 -0.375 3.617 3.960 0.052 0.000 0.216 137 G HA3 -0.375 3.613 3.960 0.046 0.000 0.216 137 G C 1.030 175.973 174.900 0.071 0.000 1.186 137 G CA 2.010 47.142 45.100 0.053 0.000 0.779 137 G HN -0.138 8.104 8.290 0.053 0.080 0.543 138 L N 1.768 123.024 121.223 0.056 0.000 2.043 138 L HA -0.561 3.815 4.340 0.059 0.000 0.212 138 L C 1.916 178.807 176.870 0.035 0.000 1.075 138 L CA 3.252 58.105 54.840 0.022 0.000 0.752 138 L CB -0.318 41.706 42.059 -0.058 0.000 0.891 138 L HN 0.001 8.263 8.230 0.053 0.000 0.432 139 N N -1.362 117.363 118.700 0.042 0.000 2.084 139 N HA -0.340 4.420 4.740 0.033 0.000 0.190 139 N C 2.142 177.685 175.510 0.055 0.000 1.030 139 N CA 3.289 56.365 53.050 0.044 0.000 0.849 139 N CB -0.271 38.245 38.487 0.048 0.000 1.012 139 N HN 0.281 8.584 8.380 0.048 0.106 0.423 140 K N -0.024 120.413 120.400 0.061 0.000 2.097 140 K HA -0.300 4.056 4.320 0.061 0.000 0.206 140 K C 2.532 179.189 176.600 0.095 0.000 1.049 140 K CA 3.333 59.660 56.287 0.067 0.000 0.933 140 K CB -0.037 32.496 32.500 0.055 0.000 0.717 140 K HN -0.319 7.888 8.250 0.057 0.077 0.442 141 I N 0.933 121.569 120.570 0.110 0.000 2.202 141 I HA -0.369 3.911 4.170 0.182 0.000 0.242 141 I C 2.185 178.373 176.117 0.118 0.000 1.091 141 I CA 4.240 65.632 61.300 0.152 0.000 1.368 141 I CB 0.075 38.203 38.000 0.214 0.000 1.058 141 I HN 0.483 8.544 8.210 0.101 0.210 0.410 142 V N 0.669 120.610 119.914 0.044 0.000 2.490 142 V HA -0.375 3.676 4.120 -0.114 0.000 0.250 142 V C 2.241 178.396 176.094 0.101 0.000 1.061 142 V CA 3.171 65.475 62.300 0.006 0.000 1.064 142 V CB -0.891 30.926 31.823 -0.009 0.000 0.670 142 V HN 0.422 8.534 8.190 0.049 0.108 0.461 143 R N -1.147 119.411 120.500 0.096 0.000 2.066 143 R HA -0.414 3.975 4.340 0.081 0.000 0.232 143 R C 2.373 178.745 176.300 0.120 0.000 1.131 143 R CA 3.626 59.782 56.100 0.093 0.000 0.955 143 R CB -0.008 30.333 30.300 0.069 0.000 0.851 143 R HN 0.152 8.263 8.270 0.083 0.208 0.432 144 M N -1.424 118.264 119.600 0.148 0.000 2.080 144 M HA -0.352 4.183 4.480 0.090 0.000 0.260 144 M C 1.766 178.168 176.300 0.171 0.000 1.068 144 M CA 2.616 58.002 55.300 0.143 0.000 1.109 144 M CB -0.367 32.325 32.600 0.154 0.000 1.342 144 M HN -0.158 8.115 8.290 0.149 0.106 0.405 145 Y N -3.387 116.927 120.300 0.024 0.000 2.114 145 Y HA -0.288 4.261 4.550 -0.001 0.000 0.282 145 Y C 1.266 177.173 175.900 0.011 0.000 1.165 145 Y CA 2.310 60.418 58.100 0.014 0.000 1.148 145 Y CB 0.199 38.679 38.460 0.032 0.000 0.972 145 Y HN -0.482 8.111 8.280 0.521 0.000 0.504 146 S N -1.403 114.412 115.700 0.192 0.000 2.565 146 S HA 0.231 4.757 4.470 0.093 0.000 0.274 146 S C -1.580 173.058 174.600 0.063 0.000 1.309 146 S CA -2.023 56.240 58.200 0.105 0.000 1.043 146 S CB 0.745 64.001 63.200 0.092 0.000 0.939 146 S HN -0.460 7.981 8.310 0.219 0.000 0.504 147 P HA 0.055 4.486 4.420 0.020 0.000 0.237 147 P C -1.175 176.139 177.300 0.025 0.000 1.788 147 P CA -0.580 62.533 63.100 0.022 0.000 1.061 147 P CB -1.641 30.065 31.700 0.011 0.000 1.967 148 T N 2.264 116.836 114.554 0.031 0.000 2.229 148 T HA -0.412 3.958 4.350 0.034 0.000 0.536 148 T C -1.054 173.661 174.700 0.025 0.000 0.847 148 T CA 1.322 63.439 62.100 0.028 0.000 2.843 148 T CB -0.324 68.557 68.868 0.022 0.000 1.698 148 T HN 0.226 8.448 8.240 0.038 0.041 0.408 149 S N 7.155 122.872 115.700 0.029 0.000 2.790 149 S HA 0.220 4.702 4.470 0.021 0.000 0.202 149 S C -0.357 174.257 174.600 0.023 0.000 1.383 149 S CA -0.307 57.908 58.200 0.025 0.000 1.026 149 S CB -0.284 62.932 63.200 0.028 0.000 1.253 149 S HN 0.184 8.514 8.310 0.034 0.000 0.489 150 I N 0.082 120.664 120.570 0.020 0.000 3.204 150 I HA 0.253 4.435 4.170 0.020 0.000 0.313 150 I C -0.128 175.998 176.117 0.015 0.000 1.082 150 I CA -0.871 60.440 61.300 0.018 0.000 1.033 150 I CB 0.563 38.573 38.000 0.018 0.000 1.304 150 I HN -0.145 8.076 8.210 0.018 0.000 0.536 151 L N 0.000 121.232 121.223 0.014 0.000 2.949 151 L HA 0.000 4.347 4.340 0.012 0.000 0.249 151 L CA 0.000 54.847 54.840 0.012 0.000 0.813 151 L CB 0.000 42.066 42.059 0.012 0.000 0.961 151 L HN 0.000 8.239 8.230 0.015 0.000 0.502