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 2jpr_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 IVRMY 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 4.408 4.420 -0.019 0.000 0.216 1 P C 0.000 177.242 177.300 -0.096 0.000 1.155 1 P CA 0.000 63.046 63.100 -0.090 0.000 0.800 1 P CB 0.000 31.634 31.700 -0.111 0.000 0.726 2 I N 0.786 121.352 120.570 -0.006 0.000 2.396 2 I HA 0.409 4.759 4.170 0.006 -0.176 0.292 2 I C -0.084 176.011 176.117 -0.037 0.000 0.999 2 I CA -1.473 59.828 61.300 0.003 0.000 1.310 2 I CB 0.488 38.511 38.000 0.039 0.000 1.404 2 I HN 0.495 8.591 8.210 -0.006 0.111 0.496 3 V N 3.681 123.570 119.914 -0.041 0.000 2.914 3 V HA 0.503 4.599 4.120 -0.040 0.000 0.314 3 V C -2.237 173.842 176.094 -0.025 0.000 1.084 3 V CA -2.062 60.214 62.300 -0.040 0.000 0.963 3 V CB 3.371 35.162 31.823 -0.053 0.000 1.025 3 V HN 0.770 8.938 8.190 -0.037 0.000 0.432 4 Q N 3.182 122.969 119.800 -0.023 0.000 2.340 4 Q HA 0.274 4.781 4.340 -0.013 -0.175 0.259 4 Q C -0.025 175.964 176.000 -0.018 0.000 0.964 4 Q CA -1.275 54.518 55.803 -0.017 0.000 0.900 4 Q CB 1.611 30.341 28.738 -0.015 0.000 1.228 4 Q HN 0.214 8.467 8.270 -0.027 0.000 0.449 5 N N 5.536 124.226 118.700 -0.016 0.000 2.327 5 N HA -0.055 4.675 4.740 -0.018 0.000 0.257 5 N C 1.223 176.725 175.510 -0.013 0.000 1.281 5 N CA -0.351 52.689 53.050 -0.016 0.000 0.942 5 N CB 0.623 39.101 38.487 -0.015 0.000 1.199 5 N HN 0.452 8.824 8.380 -0.014 0.000 0.532 6 L N -0.949 120.267 121.223 -0.013 0.000 2.191 6 L HA -0.095 4.238 4.340 -0.012 0.000 0.212 6 L C 0.812 177.676 176.870 -0.010 0.000 1.103 6 L CA 2.417 57.251 54.840 -0.011 0.000 0.769 6 L CB -0.132 41.920 42.059 -0.011 0.000 0.908 6 L HN 0.264 8.486 8.230 -0.013 0.000 0.438 7 Q N -2.106 117.688 119.800 -0.010 0.000 2.403 7 Q HA 0.024 4.359 4.340 -0.008 0.000 0.203 7 Q C 0.362 176.357 176.000 -0.009 0.000 0.932 7 Q CA -0.258 55.540 55.803 -0.009 0.000 0.945 7 Q CB 0.389 29.122 28.738 -0.008 0.000 1.045 7 Q HN -0.381 8.051 8.270 -0.010 -0.168 0.511 8 G N -1.853 106.941 108.800 -0.009 0.000 2.176 8 G HA2 -0.476 3.478 3.960 -0.010 0.000 0.253 8 G HA3 -0.476 3.478 3.960 -0.009 0.000 0.253 8 G C -0.675 174.220 174.900 -0.009 0.000 0.979 8 G CA -0.111 44.984 45.100 -0.009 0.000 0.641 8 G HN -0.235 7.914 8.290 -0.010 0.135 0.530 9 Q N 1.251 121.046 119.800 -0.008 0.000 2.289 9 Q HA -0.083 4.254 4.340 -0.006 0.000 0.273 9 Q C -0.318 175.679 176.000 -0.005 0.000 1.029 9 Q CA -0.377 55.422 55.803 -0.006 0.000 0.896 9 Q CB 0.562 29.296 28.738 -0.006 0.000 1.182 9 Q HN -0.436 8.017 8.270 -0.009 -0.188 0.385 10 M N 5.699 125.299 119.600 -0.000 0.000 2.188 10 M HA 0.202 4.854 4.480 0.001 -0.172 0.354 10 M C 0.042 176.350 176.300 0.012 0.000 1.342 10 M CA -0.915 54.389 55.300 0.006 0.000 1.117 10 M CB -0.566 32.042 32.600 0.013 0.000 1.670 10 M HN 0.273 8.562 8.290 -0.000 0.000 0.466 11 V N 4.533 124.453 119.914 0.010 0.000 2.483 11 V HA 0.234 4.371 4.120 0.029 0.000 0.297 11 V C -1.888 174.216 176.094 0.017 0.000 1.027 11 V CA -1.680 60.628 62.300 0.013 0.000 0.855 11 V CB 2.616 34.433 31.823 -0.010 0.000 0.995 11 V HN 0.953 9.142 8.190 -0.001 0.000 0.424 12 H N 9.010 128.066 119.070 -0.023 0.000 2.683 12 H HA 0.287 5.005 4.556 -0.027 -0.178 0.339 12 H C -0.544 174.770 175.328 -0.024 0.000 1.081 12 H CA -0.189 55.844 56.048 -0.025 0.000 1.432 12 H CB 0.707 30.453 29.762 -0.026 0.000 1.462 12 H HN 0.431 8.793 8.280 0.137 0.000 0.557 13 Q N 5.621 124.920 119.800 -0.834 0.000 2.372 13 Q HA 0.184 4.323 4.340 -0.334 0.000 0.273 13 Q C -1.597 173.989 176.000 -0.691 0.000 1.078 13 Q CA -1.585 53.889 55.803 -0.548 0.000 0.806 13 Q CB 3.014 31.589 28.738 -0.272 0.000 1.332 13 Q HN 0.263 7.927 8.270 -1.010 0.000 0.435 14 A N 2.489 125.140 122.820 -0.282 0.000 2.507 14 A HA -0.112 4.215 4.320 0.011 0.000 0.235 14 A C 0.219 177.746 177.584 -0.095 0.000 1.070 14 A CA 0.184 52.170 52.037 -0.084 0.000 0.768 14 A CB 0.680 19.686 19.000 0.010 0.000 1.011 14 A HN 0.288 8.339 8.150 -0.165 0.000 0.502 15 I N 0.871 121.417 120.570 -0.040 0.000 2.775 15 I HA -0.099 4.029 4.170 -0.071 0.000 0.290 15 I C 0.630 176.728 176.117 -0.032 0.000 1.203 15 I CA 0.445 61.719 61.300 -0.042 0.000 1.433 15 I CB 1.084 39.071 38.000 -0.022 0.000 1.354 15 I HN 0.177 8.450 8.210 0.006 -0.059 0.579 16 S N 9.437 125.115 115.700 -0.038 0.000 2.516 16 S HA 0.109 4.565 4.470 -0.024 0.000 0.282 16 S C -0.381 174.219 174.600 -0.000 0.000 1.286 16 S CA -2.219 55.967 58.200 -0.022 0.000 1.066 16 S CB 1.038 64.222 63.200 -0.027 0.000 0.884 16 S HN 0.164 8.443 8.310 -0.052 0.000 0.491 17 P HA -0.230 4.208 4.420 0.029 0.000 0.217 17 P C 0.995 178.310 177.300 0.026 0.000 1.148 17 P CA 1.933 65.046 63.100 0.021 0.000 0.828 17 P CB 0.138 31.848 31.700 0.016 0.000 0.783 18 R N -3.864 116.646 120.500 0.017 0.000 2.092 18 R HA -0.251 4.104 4.340 0.024 0.000 0.231 18 R C 2.195 178.515 176.300 0.033 0.000 1.119 18 R CA 3.646 59.758 56.100 0.021 0.000 0.970 18 R CB -0.273 30.032 30.300 0.009 0.000 0.864 18 R HN -0.347 7.907 8.270 0.008 0.020 0.440 19 T N 3.487 118.056 114.554 0.025 0.000 2.746 19 T HA -0.329 4.045 4.350 0.039 0.000 0.267 19 T C 1.611 176.370 174.700 0.098 0.000 1.039 19 T CA 4.955 67.077 62.100 0.036 0.000 1.142 19 T CB -0.453 68.407 68.868 -0.013 0.000 0.866 19 T HN -0.648 7.514 8.240 0.010 0.084 0.444 20 L N 0.583 121.864 121.223 0.096 0.000 2.046 20 L HA -0.445 4.044 4.340 0.248 0.000 0.208 20 L C 1.921 178.885 176.870 0.156 0.000 1.077 20 L CA 3.526 58.462 54.840 0.160 0.000 0.747 20 L CB -0.697 41.430 42.059 0.113 0.000 0.896 20 L HN -0.117 8.147 8.230 0.058 0.000 0.432 21 N N -0.554 118.200 118.700 0.091 0.000 2.069 21 N HA -0.359 4.410 4.740 0.048 0.000 0.191 21 N C 2.144 177.691 175.510 0.062 0.000 1.031 21 N CA 3.220 56.306 53.050 0.060 0.000 0.852 21 N CB -0.759 37.750 38.487 0.038 0.000 1.018 21 N HN 0.143 8.566 8.380 0.072 0.000 0.423 22 A N 0.521 123.392 122.820 0.084 0.000 1.877 22 A HA -0.222 4.130 4.320 0.052 0.000 0.216 22 A C 1.756 179.427 177.584 0.144 0.000 1.186 22 A CA 3.045 55.136 52.037 0.090 0.000 0.620 22 A CB -0.795 18.256 19.000 0.086 0.000 0.822 22 A HN 0.274 8.473 8.150 0.082 0.000 0.443 23 W N -0.625 120.674 121.300 -0.001 0.000 2.355 23 W HA -0.428 4.241 4.660 0.015 0.000 0.309 23 W C 1.625 178.148 176.519 0.006 0.000 1.206 23 W CA 2.838 60.190 57.345 0.011 0.000 1.284 23 W CB 0.488 29.962 29.460 0.023 0.000 1.145 23 W HN 0.092 8.465 8.180 0.322 0.000 0.502 24 V N 0.075 119.896 119.914 -0.155 0.000 2.255 24 V HA -0.693 3.157 4.120 -0.450 0.000 0.247 24 V C 2.119 178.073 176.094 -0.234 0.000 1.051 24 V CA 4.972 67.116 62.300 -0.261 0.000 1.018 24 V CB -0.351 31.419 31.823 -0.088 0.000 0.641 24 V HN 0.207 8.443 8.190 0.078 0.000 0.445 25 K N -0.790 119.539 120.400 -0.118 0.000 2.103 25 K HA -0.380 3.886 4.320 -0.090 0.000 0.207 25 K C 2.874 179.406 176.600 -0.114 0.000 1.048 25 K CA 3.319 59.552 56.287 -0.090 0.000 0.930 25 K CB -0.259 32.219 32.500 -0.036 0.000 0.716 25 K HN -0.460 7.754 8.250 -0.060 0.000 0.444 26 V N 0.209 120.050 119.914 -0.123 0.000 2.255 26 V HA -0.432 3.645 4.120 -0.071 0.000 0.247 26 V C 1.835 177.777 176.094 -0.252 0.000 1.051 26 V CA 4.343 66.566 62.300 -0.128 0.000 1.018 26 V CB -0.128 31.682 31.823 -0.022 0.000 0.641 26 V HN 0.146 8.282 8.190 -0.090 0.000 0.445 27 V N -0.542 119.090 119.914 -0.470 0.000 2.427 27 V HA -0.523 3.299 4.120 -0.497 0.000 0.248 27 V C 2.048 177.938 176.094 -0.339 0.000 1.051 27 V CA 4.614 66.597 62.300 -0.529 0.000 1.048 27 V CB -0.314 31.033 31.823 -0.793 0.000 0.666 27 V HN -0.178 7.657 8.190 -0.592 0.000 0.456 28 E N -1.105 118.947 120.200 -0.246 0.000 2.267 28 E HA -0.324 3.943 4.350 -0.138 0.000 0.197 28 E C 1.481 178.018 176.600 -0.105 0.000 0.998 28 E CA 2.703 59.015 56.400 -0.147 0.000 0.830 28 E CB -0.379 29.260 29.700 -0.102 0.000 0.751 28 E HN -0.072 8.131 8.360 -0.262 0.000 0.491 29 E N -3.468 116.666 120.200 -0.110 0.000 2.372 29 E HA 0.037 4.363 4.350 -0.039 0.000 0.201 29 E C 0.444 177.008 176.600 -0.061 0.000 0.938 29 E CA 0.731 57.093 56.400 -0.064 0.000 0.944 29 E CB 1.267 30.939 29.700 -0.046 0.000 0.937 29 E HN -0.656 7.476 8.360 -0.140 0.144 0.495 30 K N -2.929 117.404 120.400 -0.112 0.000 2.589 30 K HA 0.409 4.708 4.320 -0.036 0.000 0.198 30 K C 0.365 176.852 176.600 -0.188 0.000 1.114 30 K CA -1.469 54.762 56.287 -0.093 0.000 1.070 30 K CB 0.855 33.322 32.500 -0.056 0.000 0.860 30 K HN -0.140 8.014 8.250 -0.160 0.000 0.536 31 A N 1.204 123.806 122.820 -0.364 0.000 1.971 31 A HA -0.260 3.701 4.320 -0.598 0.000 0.222 31 A C -0.462 176.624 177.584 -0.830 0.000 1.182 31 A CA 2.986 54.586 52.037 -0.729 0.000 0.649 31 A CB -0.212 18.110 19.000 -1.129 0.000 0.818 31 A HN -0.471 7.491 8.150 -0.313 0.000 0.458 32 F N -7.846 112.075 119.950 -0.048 0.000 2.698 32 F HA 0.193 4.681 4.527 -0.065 0.000 0.304 32 F C -0.814 175.015 175.800 0.049 0.000 1.108 32 F CA -2.158 55.838 58.000 -0.007 0.000 1.263 32 F CB -0.294 38.744 39.000 0.063 0.000 1.013 32 F HN -0.378 7.792 8.300 -0.174 0.025 0.532 33 S N -0.088 115.682 115.700 0.116 0.000 2.578 33 S HA 0.514 5.094 4.470 0.184 0.000 0.301 33 S C -1.013 173.619 174.600 0.052 0.000 1.091 33 S CA -3.009 55.261 58.200 0.117 0.000 1.032 33 S CB 1.593 64.857 63.200 0.106 0.000 1.064 33 S HN -0.340 7.977 8.310 0.012 0.000 0.508 34 P HA -0.214 4.217 4.420 0.018 0.000 0.217 34 P C 1.109 178.434 177.300 0.042 0.000 1.148 34 P CA 2.426 65.547 63.100 0.036 0.000 0.828 34 P CB 0.014 31.738 31.700 0.040 0.000 0.783 35 E N -2.371 117.857 120.200 0.047 0.000 2.265 35 E HA -0.282 4.102 4.350 0.056 0.000 0.196 35 E C 1.975 178.621 176.600 0.077 0.000 0.996 35 E CA 2.812 59.244 56.400 0.054 0.000 0.832 35 E CB -1.093 28.634 29.700 0.045 0.000 0.756 35 E HN 0.060 8.421 8.360 0.047 0.027 0.491 36 V N 0.385 120.339 119.914 0.066 0.000 2.469 36 V HA -0.431 3.778 4.120 0.148 0.000 0.251 36 V C 0.874 177.099 176.094 0.218 0.000 1.064 36 V CA 3.768 66.141 62.300 0.120 0.000 1.066 36 V CB 0.025 31.861 31.823 0.022 0.000 0.667 36 V HN -0.457 7.715 8.190 0.036 0.040 0.461 37 I N -0.354 120.300 120.570 0.139 0.000 2.193 37 I HA -0.197 4.081 4.170 0.180 0.000 0.240 37 I C -1.270 174.957 176.117 0.182 0.000 1.084 37 I CA 6.157 67.548 61.300 0.152 0.000 1.365 37 I CB -2.594 35.452 38.000 0.077 0.000 1.064 37 I HN -0.566 7.671 8.210 0.088 0.026 0.410 38 P HA -0.138 4.326 4.420 0.072 0.000 0.219 38 P C 1.634 178.989 177.300 0.092 0.000 1.150 38 P CA 2.850 66.002 63.100 0.086 0.000 0.814 38 P CB -0.368 31.367 31.700 0.058 0.000 0.787 39 M N -1.938 117.747 119.600 0.141 0.000 2.132 39 M HA -0.345 4.196 4.480 0.102 0.000 0.263 39 M C 2.124 178.542 176.300 0.197 0.000 1.065 39 M CA 4.129 59.529 55.300 0.167 0.000 1.122 39 M CB -0.131 32.592 32.600 0.204 0.000 1.365 39 M HN -0.224 8.157 8.290 0.152 0.000 0.411 40 F N 1.748 121.755 119.950 0.095 0.000 2.095 40 F HA -0.409 3.864 4.527 -0.424 0.000 0.298 40 F C 1.685 177.364 175.800 -0.202 0.000 1.104 40 F CA 3.815 61.703 58.000 -0.187 0.000 1.232 40 F CB -0.135 38.739 39.000 -0.210 0.000 0.987 40 F HN 0.219 8.675 8.300 0.440 0.108 0.475 41 S N 1.222 116.816 115.700 -0.177 0.000 2.368 41 S HA -0.323 3.881 4.470 -0.442 0.000 0.225 41 S C 2.363 176.823 174.600 -0.234 0.000 1.030 41 S CA 4.134 62.181 58.200 -0.255 0.000 0.999 41 S CB -0.145 63.017 63.200 -0.064 0.000 0.844 41 S HN 0.072 8.448 8.310 0.111 0.000 0.459 42 A N 1.408 124.151 122.820 -0.127 0.000 1.972 42 A HA -0.188 4.079 4.320 -0.088 0.000 0.219 42 A C 1.476 178.981 177.584 -0.131 0.000 1.169 42 A CA 2.538 54.519 52.037 -0.094 0.000 0.635 42 A CB -0.351 18.632 19.000 -0.028 0.000 0.810 42 A HN -0.040 7.967 8.150 -0.062 0.106 0.446 43 L N -6.259 114.851 121.223 -0.188 0.000 2.607 43 L HA 0.048 4.310 4.340 -0.131 0.000 0.228 43 L C -0.406 176.261 176.870 -0.339 0.000 1.123 43 L CA -0.049 54.669 54.840 -0.203 0.000 0.890 43 L CB 0.190 42.177 42.059 -0.120 0.000 1.103 43 L HN -0.593 7.496 8.230 -0.201 0.020 0.468 44 S N -4.344 111.095 115.700 -0.435 0.000 2.952 44 S HA 0.072 4.309 4.470 -0.389 0.000 0.251 44 S C -0.240 174.165 174.600 -0.325 0.000 1.021 44 S CA -1.186 56.726 58.200 -0.481 0.000 1.067 44 S CB 1.379 64.061 63.200 -0.863 0.000 1.002 44 S HN -0.678 7.204 8.310 -0.419 0.177 0.574 45 E N 3.954 124.016 120.200 -0.231 0.000 2.585 45 E HA -0.274 3.984 4.350 -0.154 0.000 0.252 45 E C 1.007 177.527 176.600 -0.133 0.000 0.981 45 E CA 1.783 58.088 56.400 -0.158 0.000 0.943 45 E CB -1.001 28.629 29.700 -0.118 0.000 0.923 45 E HN -0.320 7.908 8.360 -0.220 0.000 0.486 46 G N 2.533 111.267 108.800 -0.111 0.000 2.166 46 G HA2 -0.434 3.488 3.960 -0.063 0.000 0.260 46 G HA3 -0.434 3.654 3.960 -0.068 -0.169 0.260 46 G C -0.495 174.359 174.900 -0.076 0.000 0.986 46 G CA 0.355 45.408 45.100 -0.079 0.000 0.683 46 G HN 0.532 8.755 8.290 -0.112 0.000 0.527 47 A N 1.218 123.967 122.820 -0.118 0.000 2.520 47 A HA -0.005 4.392 4.320 -0.079 -0.123 0.245 47 A C -0.520 177.036 177.584 -0.046 0.000 1.072 47 A CA -0.109 51.865 52.037 -0.105 0.000 0.761 47 A CB 0.545 19.428 19.000 -0.195 0.000 1.004 47 A HN -0.428 7.478 8.150 -0.162 0.147 0.499 48 T N 1.882 116.444 114.554 0.014 0.000 2.860 48 T HA 0.488 4.856 4.350 0.030 0.000 0.299 48 T C -0.152 174.584 174.700 0.058 0.000 1.045 48 T CA -2.223 59.902 62.100 0.042 0.000 1.071 48 T CB -0.078 68.830 68.868 0.067 0.000 0.985 48 T HN 0.357 9.034 8.240 0.033 -0.417 0.537 49 P HA -0.336 4.321 4.420 0.395 0.000 0.217 49 P C 1.183 178.581 177.300 0.164 0.000 1.151 49 P CA 3.012 66.223 63.100 0.185 0.000 0.849 49 P CB -0.002 31.716 31.700 0.030 0.000 0.787 50 Q N -2.667 117.185 119.800 0.086 0.000 2.079 50 Q HA -0.392 3.997 4.340 0.082 0.000 0.200 50 Q C 1.849 177.894 176.000 0.075 0.000 0.974 50 Q CA 3.363 59.210 55.803 0.073 0.000 0.840 50 Q CB -0.237 28.523 28.738 0.037 0.000 0.898 50 Q HN -0.070 8.495 8.270 0.059 -0.260 0.430 51 D N 0.620 121.057 120.400 0.062 0.000 2.097 51 D HA -0.257 4.400 4.640 0.029 0.000 0.195 51 D C 2.508 178.803 176.300 -0.010 0.000 0.989 51 D CA 3.671 57.684 54.000 0.021 0.000 0.827 51 D CB -0.067 40.727 40.800 -0.010 0.000 0.966 51 D HN -0.526 7.803 8.370 0.069 0.083 0.456 52 L N -0.805 120.418 121.223 -0.001 0.000 2.046 52 L HA -0.420 3.854 4.340 -0.110 0.000 0.208 52 L C 2.118 179.012 176.870 0.039 0.000 1.077 52 L CA 3.392 58.211 54.840 -0.034 0.000 0.747 52 L CB -0.405 41.605 42.059 -0.082 0.000 0.896 52 L HN 0.055 8.303 8.230 0.030 0.000 0.432 53 N N -1.008 117.780 118.700 0.148 0.000 2.104 53 N HA -0.265 4.579 4.740 0.173 0.000 0.190 53 N C 2.369 177.943 175.510 0.107 0.000 1.024 53 N CA 3.491 56.636 53.050 0.157 0.000 0.853 53 N CB -0.359 38.230 38.487 0.171 0.000 1.008 53 N HN 0.117 8.615 8.380 0.196 0.000 0.424 54 T N 3.691 118.294 114.554 0.081 0.000 2.708 54 T HA -0.378 4.022 4.350 0.083 0.000 0.266 54 T C 1.746 176.502 174.700 0.094 0.000 1.037 54 T CA 4.674 66.819 62.100 0.076 0.000 1.146 54 T CB -0.223 68.679 68.868 0.056 0.000 0.865 54 T HN -0.067 8.147 8.240 0.075 0.071 0.435 55 M N 1.363 120.993 119.600 0.050 0.000 2.080 55 M HA -0.451 4.125 4.480 0.161 0.000 0.260 55 M C 2.479 178.955 176.300 0.293 0.000 1.068 55 M CA 4.537 59.871 55.300 0.056 0.000 1.109 55 M CB -0.066 32.339 32.600 -0.325 0.000 1.342 55 M HN -0.085 8.206 8.290 0.002 0.000 0.405 56 L N -1.818 119.527 121.223 0.204 0.000 2.083 56 L HA -0.439 4.119 4.340 0.363 0.000 0.209 56 L C 2.555 179.546 176.870 0.200 0.000 1.083 56 L CA 2.992 57.975 54.840 0.239 0.000 0.752 56 L CB -0.982 41.159 42.059 0.136 0.000 0.899 56 L HN 0.182 8.475 8.230 0.105 0.000 0.433 57 N N -0.402 118.392 118.700 0.157 0.000 2.205 57 N HA -0.224 4.580 4.740 0.107 0.000 0.186 57 N C 2.560 178.143 175.510 0.121 0.000 1.015 57 N CA 2.833 55.956 53.050 0.122 0.000 0.862 57 N CB -0.488 38.059 38.487 0.100 0.000 0.986 57 N HN 0.333 8.800 8.380 0.145 0.000 0.429 58 T N -2.349 112.301 114.554 0.160 0.000 3.072 58 T HA -0.171 4.235 4.350 0.092 0.000 0.266 58 T C 1.257 176.005 174.700 0.080 0.000 1.127 58 T CA 2.225 64.403 62.100 0.131 0.000 1.107 58 T CB 0.256 69.228 68.868 0.172 0.000 0.910 58 T HN -0.433 7.914 8.240 0.204 0.015 0.513 59 V N -5.251 114.719 119.914 0.092 0.000 3.346 59 V HA 0.417 4.506 4.120 -0.051 0.000 0.309 59 V C 0.936 177.049 176.094 0.031 0.000 1.457 59 V CA -1.252 61.047 62.300 -0.002 0.000 1.069 59 V CB 0.140 31.893 31.823 -0.116 0.000 0.944 59 V HN -0.742 7.391 8.190 0.168 0.158 0.449 60 G N 1.598 110.437 108.800 0.065 0.000 2.586 60 G HA2 -0.260 3.747 3.960 0.080 0.000 0.215 60 G HA3 -0.260 3.741 3.960 0.070 0.000 0.215 60 G C 0.595 175.532 174.900 0.061 0.000 1.128 60 G CA 1.747 46.889 45.100 0.069 0.000 0.774 60 G HN -0.726 7.611 8.290 0.078 0.000 0.543 61 G N -0.272 108.558 108.800 0.049 0.000 2.442 61 G HA2 -0.332 3.644 3.960 0.027 0.000 0.219 61 G HA3 -0.332 3.649 3.960 0.035 0.000 0.219 61 G C 0.419 175.352 174.900 0.055 0.000 1.141 61 G CA 1.187 46.312 45.100 0.041 0.000 0.763 61 G HN -0.142 8.094 8.290 0.038 0.076 0.554 62 H N 4.629 123.713 119.070 0.024 0.000 2.923 62 H HA 0.248 4.845 4.556 0.068 0.000 0.251 62 H C -0.066 175.300 175.328 0.063 0.000 1.741 62 H CA -1.948 54.136 56.048 0.061 0.000 1.387 62 H CB -0.782 29.040 29.762 0.100 0.000 1.740 62 H HN -0.521 7.854 8.280 0.159 0.000 0.544 63 Q N 6.719 126.515 119.800 -0.006 0.000 2.152 63 Q HA -0.361 4.016 4.340 0.061 0.000 0.206 63 Q C 0.683 176.731 176.000 0.079 0.000 0.985 63 Q CA 3.188 59.008 55.803 0.029 0.000 0.863 63 Q CB -0.854 27.874 28.738 -0.017 0.000 0.904 63 Q HN -0.261 7.912 8.270 -0.072 0.054 0.422 64 A N -0.753 122.122 122.820 0.092 0.000 1.897 64 A HA -0.136 4.239 4.320 0.092 0.000 0.215 64 A C 1.474 179.202 177.584 0.241 0.000 1.181 64 A CA 2.188 54.318 52.037 0.156 0.000 0.620 64 A CB -0.952 18.135 19.000 0.145 0.000 0.821 64 A HN 0.065 8.156 8.150 -0.065 0.020 0.443 65 A N -0.689 122.385 122.820 0.422 0.000 1.898 65 A HA -0.371 4.073 4.320 0.206 0.000 0.216 65 A C 1.329 179.002 177.584 0.149 0.000 1.181 65 A CA 2.753 54.945 52.037 0.259 0.000 0.620 65 A CB -0.489 18.641 19.000 0.217 0.000 0.819 65 A HN -0.613 8.047 8.150 0.850 0.000 0.442 66 M N -0.665 119.026 119.600 0.151 0.000 2.159 66 M HA -0.374 4.155 4.480 0.081 0.000 0.263 66 M C 1.584 177.934 176.300 0.084 0.000 1.063 66 M CA 2.236 57.595 55.300 0.100 0.000 1.110 66 M CB -0.543 32.115 32.600 0.097 0.000 1.374 66 M HN -0.131 8.285 8.290 0.210 0.000 0.411 67 Q N -0.397 119.454 119.800 0.085 0.000 2.061 67 Q HA -0.446 3.929 4.340 0.058 0.000 0.204 67 Q C 2.176 178.211 176.000 0.058 0.000 0.984 67 Q CA 3.579 59.421 55.803 0.065 0.000 0.846 67 Q CB -0.079 28.694 28.738 0.059 0.000 0.902 67 Q HN 0.158 8.379 8.270 0.100 0.109 0.421 68 M N 0.333 119.972 119.600 0.065 0.000 2.080 68 M HA -0.349 4.154 4.480 0.039 0.000 0.260 68 M C 2.001 178.325 176.300 0.040 0.000 1.068 68 M CA 2.571 57.901 55.300 0.049 0.000 1.109 68 M CB -0.486 32.149 32.600 0.057 0.000 1.342 68 M HN -0.456 7.885 8.290 0.085 0.000 0.405 69 L N -0.052 121.197 121.223 0.043 0.000 2.017 69 L HA -0.370 3.982 4.340 0.019 0.000 0.208 69 L C 1.537 178.440 176.870 0.055 0.000 1.073 69 L CA 3.716 58.575 54.840 0.033 0.000 0.745 69 L CB -0.573 41.498 42.059 0.021 0.000 0.894 69 L HN 0.129 8.392 8.230 0.055 0.000 0.432 70 K N -1.889 118.550 120.400 0.066 0.000 2.097 70 K HA -0.363 4.021 4.320 0.107 0.000 0.206 70 K C 2.752 179.386 176.600 0.057 0.000 1.049 70 K CA 2.877 59.211 56.287 0.078 0.000 0.933 70 K CB -0.891 31.654 32.500 0.074 0.000 0.717 70 K HN 0.276 8.565 8.250 0.064 0.000 0.442 71 E N -0.627 119.596 120.200 0.039 0.000 2.058 71 E HA -0.271 4.088 4.350 0.015 0.000 0.194 71 E C 2.507 179.110 176.600 0.005 0.000 0.997 71 E CA 3.304 59.716 56.400 0.019 0.000 0.801 71 E CB -0.160 29.550 29.700 0.016 0.000 0.746 71 E HN 0.187 8.572 8.360 0.042 0.000 0.450 72 T N 2.222 116.784 114.554 0.012 0.000 2.746 72 T HA -0.256 4.241 4.350 -0.027 -0.163 0.267 72 T C 1.942 176.636 174.700 -0.010 0.000 1.039 72 T CA 4.938 67.036 62.100 -0.003 0.000 1.142 72 T CB -0.356 68.519 68.868 0.013 0.000 0.866 72 T HN -0.253 8.000 8.240 0.023 0.000 0.444 73 I N 1.503 122.113 120.570 0.066 0.000 2.163 73 I HA -0.660 3.637 4.170 0.211 0.000 0.243 73 I C 1.463 177.575 176.117 -0.008 0.000 1.085 73 I CA 5.040 66.426 61.300 0.144 0.000 1.347 73 I CB -0.337 37.839 38.000 0.295 0.000 1.044 73 I HN 0.273 8.531 8.210 0.081 0.000 0.408 74 N N -0.181 118.513 118.700 -0.009 0.000 2.166 74 N HA -0.379 4.335 4.740 -0.044 0.000 0.186 74 N C 2.333 177.775 175.510 -0.113 0.000 1.019 74 N CA 3.618 56.640 53.050 -0.047 0.000 0.856 74 N CB -0.222 38.258 38.487 -0.011 0.000 0.993 74 N HN 0.012 8.407 8.380 0.025 0.000 0.426 75 E N 0.710 120.840 120.200 -0.118 0.000 2.051 75 E HA -0.395 3.890 4.350 -0.108 0.000 0.192 75 E C 2.608 179.054 176.600 -0.256 0.000 0.991 75 E CA 3.424 59.740 56.400 -0.141 0.000 0.799 75 E CB -0.083 29.556 29.700 -0.102 0.000 0.748 75 E HN 0.096 8.407 8.360 -0.081 0.000 0.449 76 E N -1.457 118.483 120.200 -0.434 0.000 2.152 76 E HA -0.226 3.783 4.350 -0.568 0.000 0.192 76 E C 2.394 178.329 176.600 -1.108 0.000 0.983 76 E CA 2.306 58.195 56.400 -0.852 0.000 0.818 76 E CB -0.565 28.303 29.700 -1.388 0.000 0.758 76 E HN -0.089 8.060 8.360 -0.350 0.000 0.467 77 A N -0.403 121.875 122.820 -0.904 0.000 1.898 77 A HA -0.286 3.686 4.320 -0.581 0.000 0.216 77 A C 1.544 179.048 177.584 -0.135 0.000 1.181 77 A CA 3.162 54.913 52.037 -0.476 0.000 0.620 77 A CB -0.765 18.132 19.000 -0.171 0.000 0.819 77 A HN 0.343 8.088 8.150 -0.674 0.000 0.442 78 A N -1.540 121.200 122.820 -0.134 0.000 1.902 78 A HA -0.356 3.954 4.320 -0.017 0.000 0.217 78 A C 1.787 179.343 177.584 -0.046 0.000 1.181 78 A CA 2.867 54.869 52.037 -0.059 0.000 0.623 78 A CB -0.740 18.222 19.000 -0.064 0.000 0.818 78 A HN 0.103 8.143 8.150 -0.182 0.000 0.443 79 E N -0.520 119.625 120.200 -0.092 0.000 2.077 79 E HA -0.256 4.063 4.350 -0.052 0.000 0.193 79 E C 1.567 178.182 176.600 0.026 0.000 0.989 79 E CA 2.495 58.862 56.400 -0.055 0.000 0.800 79 E CB -0.283 29.364 29.700 -0.088 0.000 0.746 79 E HN -0.336 7.924 8.360 -0.166 0.000 0.452 80 W N 0.076 121.325 121.300 -0.085 0.000 2.335 80 W HA -0.354 4.423 4.660 0.194 0.000 0.311 80 W C 1.362 177.942 176.519 0.101 0.000 1.213 80 W CA 3.596 60.995 57.345 0.089 0.000 1.274 80 W CB 0.171 29.734 29.460 0.171 0.000 1.148 80 W HN 0.341 8.560 8.180 0.065 0.000 0.498 81 D N -1.649 118.861 120.400 0.183 0.000 2.178 81 D HA -0.304 4.401 4.640 0.108 0.000 0.201 81 D C 2.454 178.736 176.300 -0.030 0.000 0.980 81 D CA 3.164 57.215 54.000 0.087 0.000 0.842 81 D CB -0.879 39.983 40.800 0.102 0.000 0.948 81 D HN -0.264 8.248 8.370 0.237 0.000 0.472 82 R N -0.914 119.554 120.500 -0.052 0.000 2.092 82 R HA -0.194 4.105 4.340 -0.067 0.000 0.231 82 R C 2.111 178.314 176.300 -0.161 0.000 1.119 82 R CA 2.488 58.537 56.100 -0.085 0.000 0.970 82 R CB 0.056 30.316 30.300 -0.067 0.000 0.864 82 R HN -0.566 7.585 8.270 -0.024 0.104 0.440 83 L N -3.769 117.309 121.223 -0.243 0.000 2.240 83 L HA -0.131 3.990 4.340 -0.366 0.000 0.211 83 L C 0.790 177.198 176.870 -0.769 0.000 1.106 83 L CA 1.430 56.001 54.840 -0.450 0.000 0.793 83 L CB 0.786 42.577 42.059 -0.446 0.000 0.927 83 L HN -0.462 7.654 8.230 -0.189 0.000 0.446 84 H N -4.628 114.163 119.070 -0.465 0.000 2.439 84 H HA 0.413 4.753 4.556 -0.360 0.000 0.230 84 H C -2.280 172.903 175.328 -0.243 0.000 1.420 84 H CA -2.853 52.924 56.048 -0.452 0.000 1.305 84 H CB 0.745 30.024 29.762 -0.806 0.000 1.667 84 H HN -0.116 7.940 8.280 -0.374 0.000 0.515 85 P HA 0.012 4.505 4.420 0.001 -0.073 0.266 85 P C -0.312 176.990 177.300 0.004 0.000 1.215 85 P CA -0.147 62.942 63.100 -0.019 0.000 0.763 85 P CB 0.129 31.824 31.700 -0.008 0.000 0.806 86 V N 3.467 123.400 119.914 0.033 0.000 2.673 86 V HA -0.109 3.981 4.120 -0.050 0.000 0.303 86 V C 0.288 176.465 176.094 0.138 0.000 1.046 86 V CA 0.111 62.431 62.300 0.034 0.000 1.126 86 V CB 0.080 31.945 31.823 0.070 0.000 0.934 86 V HN 0.010 8.228 8.190 0.047 0.000 0.487 87 H N 5.920 125.017 119.070 0.045 0.000 2.546 87 H HA 0.056 4.627 4.556 0.026 0.000 0.365 87 H C 0.414 175.766 175.328 0.040 0.000 1.220 87 H CA -0.815 55.255 56.048 0.036 0.000 1.386 87 H CB 1.133 30.916 29.762 0.035 0.000 1.510 87 H HN 0.022 8.272 8.280 -0.051 0.000 0.591 88 A N 0.569 123.482 122.820 0.155 0.000 2.125 88 A HA -0.109 4.261 4.320 0.084 0.000 0.219 88 A C -0.301 177.336 177.584 0.089 0.000 1.156 88 A CA 1.249 53.342 52.037 0.092 0.000 0.671 88 A CB 0.125 19.157 19.000 0.053 0.000 0.794 88 A HN 0.399 8.624 8.150 0.126 0.000 0.459 89 G N -2.687 106.181 108.800 0.112 0.000 2.559 89 G HA2 0.287 4.302 3.960 0.091 0.000 0.291 89 G HA3 0.287 4.292 3.960 0.075 0.000 0.291 89 G C -3.155 171.817 174.900 0.120 0.000 1.424 89 G CA -0.614 44.544 45.100 0.097 0.000 0.786 89 G HN -0.386 7.952 8.290 0.150 0.043 0.485 90 P HA 0.178 4.668 4.420 0.117 0.000 0.273 90 P C 0.179 177.538 177.300 0.098 0.000 1.250 90 P CA -0.752 62.410 63.100 0.103 0.000 0.793 90 P CB 1.150 32.900 31.700 0.084 0.000 1.011 91 I N -1.782 118.847 120.570 0.099 0.000 2.264 91 I HA -0.333 3.896 4.170 0.098 0.000 0.248 91 I C -0.040 176.115 176.117 0.063 0.000 1.111 91 I CA 1.846 63.199 61.300 0.088 0.000 1.382 91 I CB -0.063 37.989 38.000 0.086 0.000 1.060 91 I HN 0.249 8.520 8.210 0.101 0.000 0.418 92 A N -3.014 119.840 122.820 0.057 0.000 2.610 92 A HA 0.335 4.678 4.320 0.038 0.000 0.291 92 A C -2.856 174.752 177.584 0.040 0.000 1.086 92 A CA -2.060 50.003 52.037 0.043 0.000 0.677 92 A CB 0.460 19.483 19.000 0.039 0.000 1.278 92 A HN -0.626 7.546 8.150 0.064 0.016 0.414 93 P HA -0.245 4.189 4.420 0.024 0.000 0.261 93 P C 0.509 177.824 177.300 0.024 0.000 1.173 93 P CA 1.482 64.597 63.100 0.024 0.000 0.760 93 P CB 0.098 31.809 31.700 0.018 0.000 0.783 94 G N 2.609 111.421 108.800 0.020 0.000 2.253 94 G HA2 -0.297 3.668 3.960 0.007 0.000 0.251 94 G HA3 -0.297 3.674 3.960 0.017 0.000 0.251 94 G C -0.441 174.475 174.900 0.027 0.000 0.998 94 G CA -0.271 44.839 45.100 0.017 0.000 0.621 94 G HN 0.305 8.605 8.290 0.017 0.000 0.524 95 Q N 0.596 120.421 119.800 0.042 0.000 2.327 95 Q HA 0.077 4.460 4.340 0.071 0.000 0.254 95 Q C 0.191 176.223 176.000 0.054 0.000 0.952 95 Q CA -0.562 55.278 55.803 0.061 0.000 0.884 95 Q CB 0.505 29.287 28.738 0.074 0.000 1.224 95 Q HN -0.371 7.843 8.270 0.041 0.080 0.422 96 M N 2.598 122.235 119.600 0.061 0.000 2.248 96 M HA -0.052 4.429 4.480 0.001 0.000 0.337 96 M C 0.135 176.523 176.300 0.147 0.000 1.121 96 M CA 0.291 55.626 55.300 0.057 0.000 1.155 96 M CB 0.466 33.080 32.600 0.023 0.000 1.514 96 M HN 0.010 8.348 8.290 0.082 0.000 0.452 97 R N 0.970 121.582 120.500 0.186 0.000 2.694 97 R HA -0.007 4.428 4.340 0.159 0.000 0.268 97 R C -0.985 175.515 176.300 0.333 0.000 1.061 97 R CA -0.879 55.359 56.100 0.230 0.000 1.133 97 R CB 0.480 30.905 30.300 0.209 0.000 1.020 97 R HN 0.036 8.383 8.270 0.128 0.000 0.475 98 E N 1.787 122.080 120.200 0.155 0.000 2.344 98 E HA 0.066 4.405 4.350 -0.017 0.000 0.270 98 E C -1.742 174.840 176.600 -0.029 0.000 1.021 98 E CA -2.660 53.758 56.400 0.029 0.000 0.887 98 E CB 0.761 30.445 29.700 -0.026 0.000 0.997 98 E HN 0.297 8.722 8.360 0.109 0.000 0.429 99 P HA 0.025 4.339 4.420 -0.375 -0.120 0.271 99 P C -0.643 176.613 177.300 -0.073 0.000 1.216 99 P CA -0.201 62.570 63.100 -0.549 0.000 0.776 99 P CB 1.104 31.983 31.700 -1.369 0.000 0.881 100 R N 1.995 122.491 120.500 -0.007 0.000 2.738 100 R HA 0.058 4.661 4.340 0.325 -0.068 0.275 100 R C 2.331 178.643 176.300 0.020 0.000 1.121 100 R CA 0.282 56.466 56.100 0.140 0.000 1.207 100 R CB 0.909 31.269 30.300 0.099 0.000 1.141 100 R HN 0.558 9.223 8.270 -0.037 -0.418 0.571 101 G N -0.125 108.806 108.800 0.218 0.000 2.440 101 G HA2 -0.324 3.750 3.960 0.191 0.000 0.218 101 G HA3 -0.324 3.924 3.960 0.204 -0.166 0.218 101 G C 0.845 175.787 174.900 0.071 0.000 1.154 101 G CA 2.413 47.616 45.100 0.170 0.000 0.767 101 G HN 0.612 9.536 8.290 0.355 -0.422 0.552 102 S N -1.052 114.665 115.700 0.028 0.000 2.423 102 S HA -0.327 4.128 4.470 -0.025 0.000 0.231 102 S C 1.487 176.047 174.600 -0.067 0.000 1.014 102 S CA 2.721 60.912 58.200 -0.015 0.000 0.965 102 S CB -0.431 62.776 63.200 0.013 0.000 0.785 102 S HN 0.124 8.468 8.310 0.057 0.000 0.495 103 D N 2.726 123.082 120.400 -0.074 0.000 2.123 103 D HA -0.223 4.432 4.640 0.026 0.000 0.200 103 D C 2.253 178.421 176.300 -0.220 0.000 0.976 103 D CA 3.350 57.310 54.000 -0.067 0.000 0.831 103 D CB -0.434 40.342 40.800 -0.040 0.000 0.974 103 D HN -0.201 8.004 8.370 -0.060 0.130 0.469 104 I N 0.158 120.472 120.570 -0.426 0.000 2.226 104 I HA -0.435 3.390 4.170 -0.576 0.000 0.245 104 I C 1.310 176.975 176.117 -0.753 0.000 1.100 104 I CA 3.249 64.170 61.300 -0.632 0.000 1.374 104 I CB 0.090 37.520 38.000 -0.949 0.000 1.057 104 I HN -0.129 7.839 8.210 -0.404 0.000 0.413 105 A N -4.036 118.364 122.820 -0.701 0.000 2.239 105 A HA -0.142 2.467 4.320 -2.852 0.000 0.209 105 A C 0.590 177.776 177.584 -0.664 0.000 1.171 105 A CA 0.030 51.375 52.037 -1.154 0.000 0.768 105 A CB -0.093 18.639 19.000 -0.447 0.000 0.790 105 A HN -0.218 7.719 8.150 -0.355 0.000 0.478 106 G N -1.934 106.662 108.800 -0.340 0.000 2.168 106 G HA2 -0.266 3.729 3.960 -0.060 0.000 0.257 106 G HA3 -0.266 3.650 3.960 -0.074 0.000 0.257 106 G C 0.735 175.605 174.900 -0.049 0.000 0.997 106 G CA 1.001 46.031 45.100 -0.117 0.000 0.708 106 G HN -0.358 7.516 8.290 -0.334 0.216 0.520 107 T N -3.426 111.095 114.554 -0.055 0.000 3.037 107 T HA 0.097 4.450 4.350 0.004 0.000 0.251 107 T C 0.645 175.348 174.700 0.005 0.000 1.079 107 T CA 1.344 63.438 62.100 -0.011 0.000 1.067 107 T CB 0.655 69.520 68.868 -0.004 0.000 0.948 107 T HN -0.151 7.993 8.240 -0.098 0.038 0.496 108 T N -2.171 112.389 114.554 0.010 0.000 3.058 108 T HA 0.187 4.552 4.350 0.025 0.000 0.278 108 T C -0.362 174.370 174.700 0.053 0.000 0.974 108 T CA -0.975 61.144 62.100 0.031 0.000 0.893 108 T CB 1.426 70.317 68.868 0.038 0.000 1.138 108 T HN -0.554 7.684 8.240 -0.005 0.000 0.529 109 S N 2.140 117.879 115.700 0.065 0.000 2.565 109 S HA 0.329 5.025 4.470 0.081 -0.177 0.290 109 S C -0.167 174.437 174.600 0.006 0.000 1.150 109 S CA -1.354 56.898 58.200 0.086 0.000 1.058 109 S CB 2.507 65.856 63.200 0.250 0.000 1.032 109 S HN -0.577 7.758 8.310 0.041 0.000 0.510 110 T N -1.067 113.454 114.554 -0.055 0.000 2.849 110 T HA 0.191 4.508 4.350 -0.055 0.000 0.284 110 T C 1.205 175.839 174.700 -0.111 0.000 1.004 110 T CA -1.095 60.956 62.100 -0.083 0.000 1.021 110 T CB 1.226 70.031 68.868 -0.105 0.000 1.013 110 T HN 0.055 8.509 8.240 -0.088 -0.267 0.527 111 L N 2.050 123.204 121.223 -0.116 0.000 2.079 111 L HA -0.268 3.989 4.340 -0.137 0.000 0.210 111 L C 1.431 178.172 176.870 -0.216 0.000 1.081 111 L CA 3.859 58.599 54.840 -0.167 0.000 0.752 111 L CB -0.706 41.233 42.059 -0.200 0.000 0.896 111 L HN 0.300 8.472 8.230 -0.097 0.000 0.433 112 Q N -1.694 117.983 119.800 -0.205 0.000 2.124 112 Q HA -0.312 3.902 4.340 -0.209 0.000 0.202 112 Q C 2.483 178.303 176.000 -0.299 0.000 0.977 112 Q CA 3.155 58.828 55.803 -0.217 0.000 0.850 112 Q CB -0.851 27.784 28.738 -0.172 0.000 0.901 112 Q HN 0.459 8.618 8.270 -0.172 0.008 0.429 113 E N 0.019 119.984 120.200 -0.392 0.000 2.077 113 E HA -0.396 3.461 4.350 -0.823 0.000 0.193 113 E C 2.504 178.629 176.600 -0.793 0.000 0.989 113 E CA 3.205 59.145 56.400 -0.766 0.000 0.800 113 E CB -0.261 28.922 29.700 -0.862 0.000 0.746 113 E HN -0.323 7.853 8.360 -0.307 0.000 0.452 114 Q N -0.579 119.039 119.800 -0.303 0.000 2.050 114 Q HA -0.378 4.167 4.340 0.343 0.000 0.202 114 Q C 2.660 178.650 176.000 -0.017 0.000 0.980 114 Q CA 3.549 59.363 55.803 0.018 0.000 0.840 114 Q CB 0.104 28.859 28.738 0.029 0.000 0.898 114 Q HN -0.221 7.900 8.270 -0.249 0.000 0.424 115 I N -0.471 120.031 120.570 -0.113 0.000 2.163 115 I HA -0.555 3.605 4.170 -0.017 0.000 0.243 115 I C 2.283 178.360 176.117 -0.068 0.000 1.085 115 I CA 3.733 64.986 61.300 -0.078 0.000 1.347 115 I CB -0.406 37.521 38.000 -0.122 0.000 1.044 115 I HN 0.498 8.604 8.210 -0.174 0.000 0.408 116 G N -0.037 108.658 108.800 -0.175 0.000 2.491 116 G HA2 -0.337 3.567 3.960 -0.094 0.000 0.218 116 G HA3 -0.337 3.429 3.960 -0.323 0.000 0.218 116 G C 0.927 175.798 174.900 -0.049 0.000 1.180 116 G CA 2.010 47.003 45.100 -0.178 0.000 0.774 116 G HN 0.061 8.197 8.290 -0.257 0.000 0.562 117 W N 0.711 121.994 121.300 -0.029 0.000 2.354 117 W HA -0.224 4.393 4.660 -0.071 0.000 0.315 117 W C 2.626 179.139 176.519 -0.009 0.000 1.206 117 W CA 2.368 59.682 57.345 -0.051 0.000 1.290 117 W CB -0.485 28.914 29.460 -0.102 0.000 1.152 117 W HN -0.038 7.965 8.180 -0.294 0.000 0.489 118 M N -5.605 114.118 119.600 0.204 0.000 2.460 118 M HA -0.205 4.338 4.480 0.105 0.000 0.263 118 M C 1.002 177.361 176.300 0.098 0.000 1.071 118 M CA 3.199 58.569 55.300 0.117 0.000 1.096 118 M CB 0.384 33.030 32.600 0.076 0.000 1.408 118 M HN -0.115 8.293 8.290 0.197 0.000 0.463 119 T N -7.477 107.137 114.554 0.100 0.000 3.085 119 T HA 0.072 4.457 4.350 0.059 0.000 0.264 119 T C 0.181 174.940 174.700 0.098 0.000 1.019 119 T CA -0.883 61.261 62.100 0.073 0.000 0.910 119 T CB 0.829 69.720 68.868 0.038 0.000 1.059 119 T HN -0.433 7.834 8.240 0.100 0.033 0.542 120 H N 2.538 121.636 119.070 0.045 0.000 2.895 120 H HA -0.213 4.366 4.556 0.038 0.000 0.371 120 H C -1.009 174.342 175.328 0.038 0.000 1.219 120 H CA 1.440 57.519 56.048 0.051 0.000 1.431 120 H CB 1.259 31.078 29.762 0.095 0.000 1.414 120 H HN -0.602 7.666 8.280 0.264 0.171 0.617 121 N N 2.297 120.719 118.700 -0.463 0.000 2.564 121 N HA 0.208 4.893 4.740 -0.092 0.000 0.248 121 N C -1.778 173.597 175.510 -0.225 0.000 0.986 121 N CA -2.471 50.428 53.050 -0.251 0.000 0.921 121 N CB 0.855 39.223 38.487 -0.197 0.000 1.136 121 N HN 0.214 7.922 8.380 -1.119 0.000 0.509 122 P HA 0.506 4.941 4.420 0.025 0.000 0.276 122 P C -2.728 174.688 177.300 0.195 0.000 1.252 122 P CA -1.202 61.941 63.100 0.072 0.000 0.802 122 P CB -0.662 31.081 31.700 0.071 0.000 1.035 123 P HA -0.167 4.449 4.420 0.200 -0.076 0.265 123 P C -0.985 176.395 177.300 0.134 0.000 1.187 123 P CA 0.972 64.161 63.100 0.149 0.000 0.766 123 P CB 0.216 31.960 31.700 0.075 0.000 0.820 124 I N 3.878 124.515 120.570 0.112 0.000 2.282 124 I HA 0.254 4.405 4.170 -0.030 0.000 0.290 124 I C -0.702 175.386 176.117 -0.048 0.000 1.090 124 I CA -2.554 58.738 61.300 -0.013 0.000 1.231 124 I CB 0.513 38.461 38.000 -0.087 0.000 1.434 124 I HN 0.438 8.656 8.210 0.175 0.097 0.487 125 P HA 0.301 4.697 4.420 -0.040 0.000 0.214 125 P C -0.103 177.088 177.300 -0.182 0.000 1.807 125 P CA -1.070 61.977 63.100 -0.088 0.000 0.921 125 P CB -1.716 29.945 31.700 -0.065 0.000 1.835 126 V N -1.033 118.750 119.914 -0.218 0.000 2.453 126 V HA -0.438 3.359 4.120 -0.538 0.000 0.252 126 V C 1.277 177.212 176.094 -0.264 0.000 1.068 126 V CA 4.358 66.449 62.300 -0.348 0.000 1.070 126 V CB -1.021 30.610 31.823 -0.320 0.000 0.664 126 V HN -0.012 8.014 8.190 -0.145 0.077 0.461 127 G N -1.612 107.110 108.800 -0.131 0.000 2.421 127 G HA2 -0.363 3.580 3.960 -0.028 0.000 0.216 127 G HA3 -0.363 3.718 3.960 -0.064 -0.160 0.216 127 G C 0.994 175.814 174.900 -0.133 0.000 1.171 127 G CA 2.303 47.351 45.100 -0.086 0.000 0.775 127 G HN 0.453 8.676 8.290 -0.088 0.014 0.543 128 E N 2.069 122.179 120.200 -0.150 0.000 2.106 128 E HA -0.218 4.054 4.350 -0.130 0.000 0.192 128 E C 2.571 179.043 176.600 -0.212 0.000 0.984 128 E CA 2.138 58.450 56.400 -0.147 0.000 0.806 128 E CB -0.450 29.186 29.700 -0.106 0.000 0.750 128 E HN -0.638 7.640 8.360 -0.137 0.000 0.458 129 I N 0.401 120.773 120.570 -0.331 0.000 2.226 129 I HA -0.501 3.443 4.170 -0.377 0.000 0.245 129 I C 1.795 177.369 176.117 -0.904 0.000 1.100 129 I CA 4.182 65.147 61.300 -0.559 0.000 1.374 129 I CB -0.157 37.417 38.000 -0.710 0.000 1.057 129 I HN 0.106 8.128 8.210 -0.313 0.000 0.413 130 Y N 0.030 119.787 120.300 -0.906 0.000 2.200 130 Y HA -0.485 3.344 4.550 -1.201 0.000 0.290 130 Y C 1.506 177.224 175.900 -0.304 0.000 1.137 130 Y CA 1.641 59.293 58.100 -0.747 0.000 1.163 130 Y CB -0.458 37.731 38.460 -0.451 0.000 0.988 130 Y HN -0.086 7.908 8.280 -0.478 0.000 0.518 131 K N -0.700 119.597 120.400 -0.172 0.000 2.063 131 K HA -0.507 3.866 4.320 0.089 0.000 0.208 131 K C 2.089 178.706 176.600 0.027 0.000 1.048 131 K CA 3.959 60.239 56.287 -0.013 0.000 0.928 131 K CB -0.401 32.086 32.500 -0.020 0.000 0.713 131 K HN 0.134 8.287 8.250 -0.161 0.000 0.442 132 R N -0.418 120.061 120.500 -0.035 0.000 2.083 132 R HA -0.405 3.983 4.340 0.081 0.000 0.237 132 R C 1.899 178.327 176.300 0.212 0.000 1.137 132 R CA 3.831 59.971 56.100 0.068 0.000 0.951 132 R CB -0.079 30.256 30.300 0.060 0.000 0.851 132 R HN -0.102 8.088 8.270 -0.132 0.000 0.434 133 W N -2.896 118.427 121.300 0.038 0.000 2.381 133 W HA -0.078 4.604 4.660 0.038 0.000 0.301 133 W C 2.595 179.091 176.519 -0.038 0.000 1.205 133 W CA 1.185 58.554 57.345 0.040 0.000 1.285 133 W CB -0.802 28.736 29.460 0.130 0.000 1.133 133 W HN -0.546 7.630 8.180 -0.007 0.000 0.521 134 I N 0.160 120.769 120.570 0.066 0.000 2.179 134 I HA -0.622 3.468 4.170 -0.133 0.000 0.242 134 I C 2.179 178.159 176.117 -0.229 0.000 1.088 134 I CA 4.763 65.943 61.300 -0.199 0.000 1.357 134 I CB -0.305 37.399 38.000 -0.493 0.000 1.051 134 I HN 0.217 8.446 8.210 0.032 0.000 0.409 135 I N -0.501 119.983 120.570 -0.144 0.000 2.286 135 I HA -0.524 3.545 4.170 -0.168 0.000 0.248 135 I C 2.038 178.141 176.117 -0.023 0.000 1.115 135 I CA 4.184 65.436 61.300 -0.080 0.000 1.392 135 I CB -0.262 37.760 38.000 0.037 0.000 1.065 135 I HN 0.237 8.303 8.210 -0.060 0.108 0.418 136 L N -0.294 120.948 121.223 0.033 0.000 2.046 136 L HA -0.331 4.028 4.340 0.031 0.000 0.208 136 L C 1.858 178.732 176.870 0.006 0.000 1.077 136 L CA 3.428 58.291 54.840 0.039 0.000 0.747 136 L CB -0.494 41.616 42.059 0.085 0.000 0.896 136 L HN 0.163 8.439 8.230 0.076 0.000 0.432 137 G N -1.843 106.955 108.800 -0.003 0.000 2.404 137 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.215 137 G HA3 -0.346 3.604 3.960 -0.017 0.000 0.215 137 G C 1.150 176.024 174.900 -0.044 0.000 1.174 137 G CA 2.062 47.151 45.100 -0.018 0.000 0.780 137 G HN -0.251 7.973 8.290 0.012 0.073 0.537 138 L N 0.891 122.062 121.223 -0.087 0.000 2.042 138 L HA -0.508 3.785 4.340 -0.079 0.000 0.210 138 L C 2.087 178.922 176.870 -0.058 0.000 1.076 138 L CA 3.274 58.061 54.840 -0.089 0.000 0.749 138 L CB -0.525 41.452 42.059 -0.137 0.000 0.893 138 L HN 0.430 8.586 8.230 -0.122 0.000 0.432 139 N N -0.620 118.053 118.700 -0.045 0.000 2.043 139 N HA -0.377 4.337 4.740 -0.043 0.000 0.193 139 N C 2.245 177.725 175.510 -0.051 0.000 1.037 139 N CA 3.703 56.729 53.050 -0.039 0.000 0.851 139 N CB -0.176 38.300 38.487 -0.018 0.000 1.027 139 N HN 0.029 8.383 8.380 -0.043 0.000 0.422 140 K N -0.226 120.151 120.400 -0.037 0.000 2.063 140 K HA -0.323 3.972 4.320 -0.042 0.000 0.208 140 K C 2.511 179.082 176.600 -0.048 0.000 1.048 140 K CA 3.320 59.585 56.287 -0.037 0.000 0.928 140 K CB -0.077 32.413 32.500 -0.017 0.000 0.713 140 K HN -0.422 7.812 8.250 -0.027 0.000 0.442 141 I N -1.321 119.231 120.570 -0.030 0.000 2.179 141 I HA -0.361 3.823 4.170 0.024 0.000 0.242 141 I C 2.015 178.104 176.117 -0.047 0.000 1.088 141 I CA 4.069 65.372 61.300 0.006 0.000 1.357 141 I CB 0.073 38.099 38.000 0.043 0.000 1.051 141 I HN -0.281 7.913 8.210 -0.027 0.000 0.409 142 V N -2.976 116.874 119.914 -0.107 0.000 2.515 142 V HA -0.228 3.868 4.120 -0.216 -0.105 0.250 142 V C 1.124 176.872 176.094 -0.576 0.000 1.058 142 V CA 2.691 64.841 62.300 -0.251 0.000 1.064 142 V CB -0.143 31.599 31.823 -0.135 0.000 0.675 142 V HN -0.115 8.029 8.190 -0.077 0.000 0.461 143 R N -2.110 118.183 120.500 -0.345 0.000 2.081 143 R HA -0.313 3.836 4.340 -0.318 0.000 0.235 143 R C 1.439 177.533 176.300 -0.344 0.000 1.131 143 R CA 2.572 58.487 56.100 -0.308 0.000 0.960 143 R CB -0.064 30.157 30.300 -0.132 0.000 0.856 143 R HN -0.246 7.902 8.270 -0.204 0.000 0.436 144 M N -3.227 116.223 119.600 -0.249 0.000 2.287 144 M HA -0.214 4.246 4.480 -0.033 0.000 0.266 144 M C -0.388 175.900 176.300 -0.019 0.000 1.079 144 M CA 1.430 56.672 55.300 -0.097 0.000 1.146 144 M CB 1.587 34.161 32.600 -0.043 0.000 1.374 144 M HN -0.501 7.665 8.290 -0.206 0.000 0.435 145 Y N 0.000 120.282 120.300 -0.030 0.000 2.660 145 Y HA 0.000 4.484 4.550 -0.110 0.000 0.201 145 Y CA 0.000 58.011 58.100 -0.148 0.000 1.940 145 Y CB 0.000 38.385 38.460 -0.126 0.000 1.050 145 Y HN 0.000 8.089 8.280 -0.319 0.000 0.758