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 2kqv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMGTVSWN LREMLAHAEE TRKLMPICMD VRAIMATIQR KYKGIKIQEG DATA SEQUENCE IVDYGVRFFF YTSKEPVASI ITKLNSLNEP LVTMPIGYVT HGFNLEEAAR DATA SEQUENCE CMRSLKAPAV VSVSSPDAVT TYNGYLTSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.994 3.960 0.057 0.000 0.244 1 G C 0.000 174.947 174.900 0.079 0.000 0.946 1 G CA 0.000 45.145 45.100 0.075 0.000 0.502 2 S N -0.518 115.223 115.700 0.068 0.000 3.109 2 S HA -0.380 4.101 4.470 0.019 0.000 0.632 2 S C -0.441 174.277 174.600 0.196 0.000 2.927 2 S CA 0.645 58.881 58.200 0.059 0.000 3.233 2 S CB 0.355 63.556 63.200 0.002 0.000 0.325 2 S HN 0.193 8.537 8.310 0.057 0.000 1.720 3 H N -0.738 118.352 119.070 0.033 0.000 2.536 3 H HA 0.048 4.640 4.556 0.059 0.000 0.276 3 H C 1.578 176.925 175.328 0.032 0.000 1.019 3 H CA -0.055 56.018 56.048 0.041 0.000 1.159 3 H CB 0.121 29.903 29.762 0.033 0.000 1.373 3 H HN 0.205 8.548 8.280 0.106 0.000 0.584 4 M N -2.929 116.746 119.600 0.125 0.000 2.836 4 M HA -0.566 3.926 4.480 0.020 0.000 0.158 4 M C 0.445 176.709 176.300 -0.061 0.000 0.682 4 M CA 1.917 57.228 55.300 0.019 0.000 0.605 4 M CB -1.285 31.320 32.600 0.008 0.000 2.208 4 M HN -0.314 7.961 8.290 0.128 0.091 0.264 5 G N -0.037 108.751 108.800 -0.020 0.000 3.274 5 G HA2 -0.473 3.504 3.960 0.029 0.000 0.313 5 G HA3 -0.473 3.480 3.960 -0.010 0.000 0.313 5 G C -0.866 173.973 174.900 -0.101 0.000 1.295 5 G CA 1.131 46.219 45.100 -0.021 0.000 1.004 5 G HN 0.154 8.350 8.290 0.040 0.117 0.614 6 T N 5.060 119.534 114.554 -0.134 0.000 2.879 6 T HA 0.857 5.232 4.350 -0.254 -0.177 0.290 6 T C -0.723 173.817 174.700 -0.267 0.000 0.993 6 T CA -0.245 61.742 62.100 -0.189 0.000 0.975 6 T CB 2.762 71.601 68.868 -0.049 0.000 0.981 6 T HN -0.443 7.734 8.240 -0.104 0.000 0.439 7 V N -0.260 119.410 119.914 -0.408 0.000 3.103 7 V HA 0.595 4.524 4.120 -0.318 0.000 0.311 7 V C -2.223 173.648 176.094 -0.371 0.000 1.322 7 V CA -2.335 59.677 62.300 -0.480 0.000 1.063 7 V CB 3.218 34.459 31.823 -0.970 0.000 1.090 7 V HN 0.944 8.865 8.190 -0.448 0.000 0.462 8 S N 0.428 115.963 115.700 -0.274 0.000 2.399 8 S HA 0.264 4.663 4.470 -0.119 0.000 0.215 8 S C -0.757 173.882 174.600 0.065 0.000 1.456 8 S CA -1.615 56.523 58.200 -0.104 0.000 1.199 8 S CB 0.027 63.207 63.200 -0.034 0.000 1.063 8 S HN 0.073 8.213 8.310 -0.284 0.000 0.476 9 W N 6.420 127.692 121.300 -0.046 0.000 2.365 9 W HA 0.191 4.830 4.660 -0.034 0.000 0.410 9 W C -1.663 174.841 176.519 -0.025 0.000 1.634 9 W CA -1.456 55.867 57.345 -0.036 0.000 1.761 9 W CB 1.583 31.019 29.460 -0.040 0.000 1.485 9 W HN -0.665 7.509 8.180 -0.010 0.000 0.706 10 N N -3.050 115.789 118.700 0.232 0.000 2.469 10 N HA 0.032 4.835 4.740 0.104 0.000 0.286 10 N C 0.223 175.805 175.510 0.120 0.000 1.275 10 N CA -1.151 51.974 53.050 0.125 0.000 0.790 10 N CB 2.369 40.900 38.487 0.074 0.000 1.446 10 N HN -0.309 8.220 8.380 0.247 0.000 0.501 11 L N -0.080 121.194 121.223 0.085 0.000 2.051 11 L HA -0.340 4.060 4.340 0.101 0.000 0.214 11 L C 1.195 178.112 176.870 0.078 0.000 1.076 11 L CA 3.444 58.333 54.840 0.082 0.000 0.758 11 L CB -0.268 41.825 42.059 0.057 0.000 0.890 11 L HN 0.389 8.659 8.230 0.066 0.000 0.433 12 R N -1.826 118.705 120.500 0.051 0.000 2.062 12 R HA -0.353 4.012 4.340 0.042 0.000 0.229 12 R C 1.997 178.305 176.300 0.012 0.000 1.128 12 R CA 3.508 59.627 56.100 0.031 0.000 0.960 12 R CB -0.283 30.023 30.300 0.010 0.000 0.855 12 R HN -0.469 7.967 8.270 0.045 -0.139 0.432 13 E N 0.164 120.356 120.200 -0.013 0.000 2.038 13 E HA -0.340 3.917 4.350 -0.155 0.000 0.195 13 E C 2.549 179.098 176.600 -0.085 0.000 1.000 13 E CA 2.923 59.250 56.400 -0.121 0.000 0.803 13 E CB -0.278 29.295 29.700 -0.211 0.000 0.750 13 E HN -0.571 8.079 8.360 0.013 -0.282 0.448 14 M N -1.382 118.279 119.600 0.102 0.000 2.108 14 M HA -0.428 4.273 4.480 0.369 0.000 0.261 14 M C 2.520 178.934 176.300 0.190 0.000 1.066 14 M CA 4.348 59.800 55.300 0.254 0.000 1.107 14 M CB -0.058 32.725 32.600 0.304 0.000 1.356 14 M HN 0.305 8.679 8.290 0.140 0.000 0.406 15 L N 0.205 121.517 121.223 0.148 0.000 1.976 15 L HA -0.238 4.234 4.340 0.219 0.000 0.209 15 L C 1.970 178.913 176.870 0.121 0.000 1.071 15 L CA 3.223 58.166 54.840 0.171 0.000 0.746 15 L CB 0.048 42.212 42.059 0.175 0.000 0.890 15 L HN -0.190 8.116 8.230 0.125 0.000 0.432 16 A N -2.984 119.873 122.820 0.061 0.000 1.972 16 A HA -0.387 3.948 4.320 0.025 0.000 0.219 16 A C 1.713 179.289 177.584 -0.013 0.000 1.169 16 A CA 2.913 54.958 52.037 0.014 0.000 0.635 16 A CB -0.859 18.127 19.000 -0.022 0.000 0.810 16 A HN 0.105 8.284 8.150 0.048 0.000 0.446 17 H N 0.157 119.149 119.070 -0.130 0.000 2.319 17 H HA -0.350 4.086 4.556 -0.201 0.000 0.299 17 H C 1.772 177.057 175.328 -0.071 0.000 1.092 17 H CA 3.228 59.170 56.048 -0.178 0.000 1.302 17 H CB 0.019 29.567 29.762 -0.357 0.000 1.373 17 H HN 0.400 8.690 8.280 0.032 0.009 0.497 18 A N -3.671 119.064 122.820 -0.141 0.000 2.208 18 A HA 0.136 4.286 4.320 -0.284 0.000 0.209 18 A C 0.693 178.196 177.584 -0.134 0.000 1.161 18 A CA 0.941 52.881 52.037 -0.162 0.000 0.782 18 A CB -0.444 18.541 19.000 -0.025 0.000 0.816 18 A HN -0.636 7.532 8.150 0.031 0.000 0.477 19 E N -0.971 119.182 120.200 -0.078 0.000 2.028 19 E HA -0.326 3.972 4.350 -0.088 0.000 0.191 19 E C 1.670 178.206 176.600 -0.107 0.000 0.988 19 E CA 2.729 59.088 56.400 -0.068 0.000 0.799 19 E CB 0.111 29.812 29.700 0.001 0.000 0.755 19 E HN -0.576 7.595 8.360 -0.044 0.163 0.447 20 E N -2.908 117.217 120.200 -0.125 0.000 2.208 20 E HA -0.115 4.179 4.350 -0.093 0.000 0.193 20 E C 0.578 177.080 176.600 -0.163 0.000 0.988 20 E CA 1.519 57.843 56.400 -0.125 0.000 0.828 20 E CB 0.602 30.238 29.700 -0.107 0.000 0.763 20 E HN -0.416 7.873 8.360 -0.119 0.000 0.478 21 T N -3.000 111.403 114.554 -0.253 0.000 2.905 21 T HA 0.267 4.514 4.350 -0.171 0.000 0.283 21 T C -0.327 174.257 174.700 -0.192 0.000 1.031 21 T CA -1.940 60.008 62.100 -0.253 0.000 1.002 21 T CB 2.268 70.882 68.868 -0.422 0.000 1.200 21 T HN -0.349 7.681 8.240 -0.302 0.029 0.560 22 R N -0.702 119.712 120.500 -0.144 0.000 3.752 22 R HA 0.213 4.480 4.340 -0.121 0.000 0.291 22 R C -1.173 175.072 176.300 -0.091 0.000 1.433 22 R CA -1.732 54.302 56.100 -0.110 0.000 1.518 22 R CB -1.990 28.261 30.300 -0.083 0.000 1.413 22 R HN 0.335 8.525 8.270 -0.134 0.000 0.676 23 K N -0.343 120.000 120.400 -0.096 0.000 2.207 23 K HA 0.227 4.698 4.320 -0.030 -0.168 0.255 23 K C -0.341 176.231 176.600 -0.047 0.000 0.941 23 K CA -1.360 54.903 56.287 -0.041 0.000 0.825 23 K CB 1.976 34.486 32.500 0.017 0.000 1.119 23 K HN -0.676 7.443 8.250 -0.131 0.052 0.430 24 L N 2.450 123.662 121.223 -0.019 0.000 2.467 24 L HA -0.082 4.215 4.340 -0.072 0.000 0.270 24 L C -1.036 175.859 176.870 0.042 0.000 1.205 24 L CA 0.560 55.393 54.840 -0.010 0.000 0.828 24 L CB 1.433 43.514 42.059 0.037 0.000 1.101 24 L HN 0.034 8.262 8.230 -0.003 0.000 0.479 25 M N 4.184 123.814 119.600 0.050 0.000 2.182 25 M HA 0.768 5.526 4.480 0.149 -0.189 0.285 25 M C -2.455 173.946 176.300 0.169 0.000 0.956 25 M CA -4.044 51.345 55.300 0.149 0.000 0.878 25 M CB 1.202 33.940 32.600 0.230 0.000 1.373 25 M HN -0.138 8.142 8.290 -0.017 0.000 0.393 26 P HA 0.322 4.972 4.420 0.109 -0.164 0.276 26 P C -1.561 175.812 177.300 0.121 0.000 1.230 26 P CA -0.378 62.834 63.100 0.187 0.000 0.776 26 P CB 0.519 32.435 31.700 0.360 0.000 0.888 27 I N 1.861 122.423 120.570 -0.013 0.000 2.656 27 I HA 0.319 4.539 4.170 0.083 0.000 0.292 27 I C -0.991 175.206 176.117 0.133 0.000 1.144 27 I CA -1.089 60.215 61.300 0.006 0.000 1.038 27 I CB 4.663 42.540 38.000 -0.205 0.000 1.244 27 I HN 0.425 8.504 8.210 -0.218 0.000 0.420 28 C N 6.208 125.639 119.300 0.219 0.000 2.536 28 C HA 0.017 4.699 4.460 0.370 0.000 0.396 28 C C 1.117 176.238 174.990 0.218 0.000 1.279 28 C CA -0.365 58.807 59.018 0.257 0.000 2.148 28 C CB 1.629 29.481 27.740 0.186 0.000 2.584 28 C HN 0.554 8.884 8.230 0.167 0.000 0.579 29 M N 5.708 125.413 119.600 0.176 0.000 2.279 29 M HA -0.284 4.209 4.480 0.021 0.000 0.264 29 M C -0.419 175.893 176.300 0.020 0.000 1.062 29 M CA 2.879 58.204 55.300 0.041 0.000 1.099 29 M CB 0.179 32.745 32.600 -0.057 0.000 1.394 29 M HN 0.391 8.787 8.290 0.176 0.000 0.426 30 D N -2.493 117.933 120.400 0.043 0.000 2.344 30 D HA -0.032 4.608 4.640 0.000 0.000 0.242 30 D C -0.230 176.088 176.300 0.030 0.000 1.159 30 D CA -0.102 53.911 54.000 0.021 0.000 0.859 30 D CB -0.281 40.528 40.800 0.015 0.000 0.925 30 D HN -0.683 7.689 8.370 0.074 0.042 0.510 31 V N 1.124 121.063 119.914 0.042 0.000 2.380 31 V HA 0.152 4.293 4.120 0.034 0.000 0.272 31 V C -0.178 175.936 176.094 0.033 0.000 1.011 31 V CA -1.103 61.222 62.300 0.042 0.000 0.826 31 V CB 1.033 32.892 31.823 0.060 0.000 1.040 31 V HN -0.852 7.269 8.190 0.051 0.099 0.441 32 R N 5.242 125.754 120.500 0.019 0.000 2.193 32 R HA -0.356 3.990 4.340 0.012 0.000 0.229 32 R C 2.049 178.359 176.300 0.018 0.000 1.110 32 R CA 2.316 58.424 56.100 0.013 0.000 0.988 32 R CB -0.802 29.501 30.300 0.005 0.000 0.871 32 R HN 0.496 8.775 8.270 0.015 0.000 0.458 33 A N -2.800 120.031 122.820 0.020 0.000 2.024 33 A HA -0.210 4.120 4.320 0.016 0.000 0.220 33 A C 0.286 177.886 177.584 0.026 0.000 1.164 33 A CA 2.313 54.362 52.037 0.019 0.000 0.643 33 A CB -0.480 18.529 19.000 0.016 0.000 0.806 33 A HN 0.131 8.270 8.150 0.020 0.022 0.451 34 I N -4.146 116.444 120.570 0.032 0.000 3.345 34 I HA 0.066 4.255 4.170 0.032 0.000 0.258 34 I C 1.963 178.101 176.117 0.036 0.000 1.134 34 I CA 0.452 61.772 61.300 0.034 0.000 1.457 34 I CB 0.257 38.280 38.000 0.038 0.000 1.425 34 I HN -0.464 7.619 8.210 0.035 0.148 0.461 35 M N 1.889 121.521 119.600 0.055 0.000 2.103 35 M HA -0.476 4.083 4.480 0.132 0.000 0.255 35 M C 1.280 177.602 176.300 0.038 0.000 1.074 35 M CA 2.931 58.270 55.300 0.066 0.000 1.090 35 M CB -0.853 31.765 32.600 0.030 0.000 1.325 35 M HN 0.414 8.739 8.290 0.058 0.000 0.403 36 A N -3.128 119.706 122.820 0.024 0.000 1.908 36 A HA -0.338 3.990 4.320 0.014 0.000 0.218 36 A C 2.076 179.680 177.584 0.033 0.000 1.181 36 A CA 3.317 55.366 52.037 0.020 0.000 0.627 36 A CB -1.078 17.930 19.000 0.013 0.000 0.818 36 A HN -0.412 7.751 8.150 0.022 0.000 0.445 37 T N 0.078 114.653 114.554 0.035 0.000 2.881 37 T HA -0.297 4.072 4.350 0.031 0.000 0.270 37 T C 1.945 176.691 174.700 0.078 0.000 1.068 37 T CA 4.559 66.684 62.100 0.042 0.000 1.131 37 T CB -0.361 68.529 68.868 0.037 0.000 0.871 37 T HN -0.300 7.842 8.240 0.032 0.117 0.479 38 I N 1.950 122.575 120.570 0.092 0.000 2.162 38 I HA -0.469 3.923 4.170 0.371 0.000 0.238 38 I C 1.167 177.426 176.117 0.236 0.000 1.076 38 I CA 4.096 65.512 61.300 0.194 0.000 1.353 38 I CB -0.017 37.979 38.000 -0.006 0.000 1.063 38 I HN -0.607 7.506 8.210 0.057 0.131 0.408 39 Q N -1.472 118.411 119.800 0.137 0.000 2.291 39 Q HA -0.313 4.258 4.340 0.155 -0.138 0.206 39 Q C 2.850 178.903 176.000 0.090 0.000 0.976 39 Q CA 2.640 58.511 55.803 0.113 0.000 0.875 39 Q CB -0.202 28.565 28.738 0.048 0.000 0.927 39 Q HN -0.517 7.809 8.270 0.094 0.000 0.450 40 R N -1.761 118.779 120.500 0.065 0.000 2.062 40 R HA -0.228 4.129 4.340 0.028 0.000 0.231 40 R C 1.394 177.704 176.300 0.016 0.000 1.136 40 R CA 2.365 58.485 56.100 0.033 0.000 0.948 40 R CB -0.084 30.227 30.300 0.018 0.000 0.845 40 R HN -0.044 8.238 8.270 0.067 0.027 0.430 41 K N -2.505 117.889 120.400 -0.010 0.000 1.991 41 K HA -0.093 4.146 4.320 -0.134 0.000 0.208 41 K C 1.519 178.031 176.600 -0.148 0.000 1.038 41 K CA 0.840 57.031 56.287 -0.159 0.000 0.943 41 K CB 1.063 33.379 32.500 -0.308 0.000 0.736 41 K HN -0.501 7.769 8.250 0.034 0.000 0.440 42 Y N -0.649 119.742 120.300 0.151 0.000 2.531 42 Y HA -0.111 4.594 4.550 0.257 0.000 0.347 42 Y C 0.207 176.239 175.900 0.221 0.000 1.024 42 Y CA 0.224 58.478 58.100 0.257 0.000 1.306 42 Y CB -1.032 37.660 38.460 0.386 0.000 1.149 42 Y HN -0.012 8.377 8.280 0.182 0.000 0.527 43 K N 4.220 124.808 120.400 0.314 0.000 2.044 43 K HA 0.003 4.408 4.320 0.141 0.000 0.204 43 K C 1.937 178.611 176.600 0.124 0.000 1.045 43 K CA 1.313 57.707 56.287 0.179 0.000 0.951 43 K CB 0.494 33.064 32.500 0.117 0.000 0.738 43 K HN 0.260 8.697 8.250 0.312 0.000 0.443 44 G N 0.376 109.231 108.800 0.092 0.000 3.353 44 G HA2 -0.067 3.785 3.960 -0.180 0.000 0.247 44 G HA3 -0.067 3.677 3.960 -0.359 0.000 0.247 44 G C -1.132 173.304 174.900 -0.773 0.000 1.025 44 G CA -0.043 44.873 45.100 -0.307 0.000 1.863 44 G HN 0.202 8.656 8.290 0.273 0.000 0.635 45 I N -1.448 118.949 120.570 -0.288 0.000 2.828 45 I HA 0.252 4.253 4.170 -0.282 0.000 0.302 45 I C -1.988 174.096 176.117 -0.055 0.000 1.101 45 I CA -1.584 59.626 61.300 -0.151 0.000 1.031 45 I CB 2.660 40.748 38.000 0.146 0.000 1.231 45 I HN -0.420 7.645 8.210 -0.091 0.090 0.427 46 K N 6.584 126.968 120.400 -0.026 0.000 2.244 46 K HA 0.186 4.477 4.320 -0.047 0.000 0.260 46 K C -1.468 175.114 176.600 -0.029 0.000 0.951 46 K CA -1.154 55.114 56.287 -0.031 0.000 0.826 46 K CB 1.414 33.894 32.500 -0.032 0.000 1.108 46 K HN 0.170 8.418 8.250 -0.003 0.000 0.433 47 I N 3.071 123.565 120.570 -0.125 0.000 2.496 47 I HA -0.028 3.901 4.170 -0.401 0.000 0.285 47 I C -0.355 175.662 176.117 -0.166 0.000 1.080 47 I CA -0.415 60.711 61.300 -0.289 0.000 1.404 47 I CB -0.441 37.313 38.000 -0.410 0.000 1.403 47 I HN 0.279 8.419 8.210 -0.117 0.000 0.539 48 Q N 7.189 126.915 119.800 -0.122 0.000 2.893 48 Q HA 0.252 4.546 4.340 -0.076 0.000 0.331 48 Q C -1.494 174.498 176.000 -0.013 0.000 0.893 48 Q CA -1.626 54.149 55.803 -0.048 0.000 0.783 48 Q CB 1.633 30.379 28.738 0.015 0.000 1.440 48 Q HN -0.051 8.135 8.270 -0.140 0.000 0.508 49 E N -2.979 117.239 120.200 0.031 0.000 2.476 49 E HA 0.036 4.404 4.350 0.031 0.000 0.191 49 E C 0.243 176.921 176.600 0.129 0.000 1.064 49 E CA -0.199 56.237 56.400 0.061 0.000 0.866 49 E CB 0.048 29.788 29.700 0.068 0.000 0.952 49 E HN 0.207 8.583 8.360 0.027 0.000 0.492 50 G N -1.890 107.018 108.800 0.179 0.000 2.568 50 G HA2 0.220 4.386 3.960 0.344 0.000 0.293 50 G HA3 0.220 4.295 3.960 0.191 0.000 0.293 50 G C -1.616 173.511 174.900 0.378 0.000 1.347 50 G CA -1.692 43.569 45.100 0.268 0.000 1.039 50 G HN -0.625 7.633 8.290 0.137 0.114 0.523 51 I N -1.129 119.608 120.570 0.279 0.000 2.754 51 I HA -0.031 4.398 4.170 0.238 -0.116 0.285 51 I C 0.129 176.329 176.117 0.138 0.000 1.166 51 I CA 0.255 61.640 61.300 0.141 0.000 1.417 51 I CB -0.265 37.679 38.000 -0.094 0.000 1.382 51 I HN -0.035 8.282 8.210 0.178 0.000 0.588 52 V N 4.073 124.068 119.914 0.136 0.000 2.960 52 V HA 0.167 4.352 4.120 0.109 0.000 0.315 52 V C -1.857 174.259 176.094 0.037 0.000 1.087 52 V CA -1.332 61.046 62.300 0.130 0.000 0.982 52 V CB 3.540 35.517 31.823 0.256 0.000 1.039 52 V HN 0.231 8.495 8.190 0.123 0.000 0.437 53 D N -0.020 120.406 120.400 0.043 0.000 2.804 53 D HA 0.071 4.658 4.640 -0.088 0.000 0.308 53 D C -1.513 174.813 176.300 0.044 0.000 1.371 53 D CA -0.833 53.161 54.000 -0.010 0.000 0.823 53 D CB -0.281 40.519 40.800 -0.000 0.000 1.126 53 D HN 0.134 8.555 8.370 0.085 0.000 0.467 54 Y N 0.295 120.507 120.300 -0.146 0.000 2.363 54 Y HA 0.108 4.609 4.550 -0.083 0.000 0.325 54 Y C -0.484 175.212 175.900 -0.340 0.000 0.984 54 Y CA -0.836 57.189 58.100 -0.125 0.000 1.248 54 Y CB 0.898 39.356 38.460 -0.004 0.000 1.116 54 Y HN -0.588 7.704 8.280 0.021 0.000 0.470 55 G N 7.643 116.106 108.800 -0.561 0.000 5.064 55 G HA2 -0.349 3.477 3.960 -0.223 0.000 0.277 55 G HA3 -0.349 2.973 3.960 -1.062 0.000 0.277 55 G C -1.628 172.874 174.900 -0.663 0.000 1.580 55 G CA 0.609 45.351 45.100 -0.597 0.000 1.109 55 G HN 0.294 8.310 8.290 -0.456 0.000 0.695 56 V N 1.645 120.773 119.914 -1.309 0.000 2.637 56 V HA 0.232 3.990 4.120 -0.604 0.000 0.296 56 V C -1.126 174.321 176.094 -1.079 0.000 1.118 56 V CA -0.911 60.743 62.300 -1.077 0.000 1.230 56 V CB 0.568 31.903 31.823 -0.813 0.000 1.360 56 V HN -0.499 6.401 8.190 -2.151 0.000 0.620 57 R N -3.421 116.673 120.500 -0.676 0.000 3.387 57 R HA -0.406 3.927 4.340 -0.260 -0.148 0.254 57 R C -1.061 175.096 176.300 -0.237 0.000 1.006 57 R CA 0.870 56.761 56.100 -0.349 0.000 0.677 57 R CB -2.772 27.386 30.300 -0.238 0.000 1.063 57 R HN -0.155 7.768 8.270 -0.579 0.000 0.453 58 F N -2.720 117.119 119.950 -0.184 0.000 2.543 58 F HA -0.043 4.525 4.527 -0.304 -0.223 0.375 58 F C -0.285 175.376 175.800 -0.231 0.000 1.075 58 F CA -0.953 56.845 58.000 -0.337 0.000 1.225 58 F CB 0.144 38.776 39.000 -0.612 0.000 1.099 58 F HN -0.495 7.547 8.300 -0.436 -0.004 0.561 59 F N 5.884 125.684 119.950 -0.250 0.000 2.311 59 F HA 0.409 4.965 4.527 -0.191 -0.143 0.371 59 F C -2.077 173.306 175.800 -0.696 0.000 1.083 59 F CA -3.594 54.220 58.000 -0.310 0.000 1.113 59 F CB 0.930 39.851 39.000 -0.132 0.000 1.349 59 F HN -0.286 8.036 8.300 0.036 0.000 0.470 60 F N 7.215 126.855 119.950 -0.517 0.000 2.378 60 F HA 0.780 5.182 4.527 -0.634 -0.255 0.325 60 F C -0.665 174.525 175.800 -1.017 0.000 1.097 60 F CA -1.332 56.274 58.000 -0.657 0.000 1.079 60 F CB 2.618 41.469 39.000 -0.248 0.000 1.240 60 F HN -0.438 7.899 8.300 0.061 0.000 0.519 61 Y N -3.579 116.767 120.300 0.076 0.000 2.534 61 Y HA 0.308 4.823 4.550 -0.058 0.000 0.345 61 Y C -1.036 174.859 175.900 -0.009 0.000 1.031 61 Y CA -2.065 56.011 58.100 -0.041 0.000 1.022 61 Y CB 3.482 41.870 38.460 -0.119 0.000 1.292 61 Y HN -0.298 7.980 8.280 -0.002 0.000 0.459 62 T N -0.981 113.651 114.554 0.130 0.000 2.909 62 T HA 0.253 4.628 4.350 0.042 0.000 0.289 62 T C 1.637 176.370 174.700 0.056 0.000 1.005 62 T CA -1.115 61.022 62.100 0.062 0.000 1.084 62 T CB 1.154 70.037 68.868 0.025 0.000 0.975 62 T HN 0.163 8.487 8.240 0.141 0.000 0.509 63 S N 4.653 120.364 115.700 0.019 0.000 2.440 63 S HA -0.412 4.050 4.470 -0.013 0.000 0.240 63 S C 1.342 175.921 174.600 -0.035 0.000 1.014 63 S CA 2.468 60.657 58.200 -0.019 0.000 0.980 63 S CB 0.030 63.202 63.200 -0.046 0.000 0.775 63 S HN 0.409 8.726 8.310 0.011 0.000 0.499 64 K N 0.927 121.317 120.400 -0.018 0.000 2.059 64 K HA -0.202 4.102 4.320 -0.028 0.000 0.212 64 K C 0.336 176.936 176.600 -0.001 0.000 1.050 64 K CA 1.626 57.905 56.287 -0.013 0.000 0.927 64 K CB -0.063 32.436 32.500 -0.001 0.000 0.714 64 K HN -0.258 7.942 8.250 -0.008 0.044 0.447 65 E N -0.397 119.810 120.200 0.013 0.000 2.354 65 E HA 0.203 4.564 4.350 0.019 0.000 0.269 65 E C -2.212 174.395 176.600 0.011 0.000 1.036 65 E CA -2.043 54.366 56.400 0.014 0.000 0.876 65 E CB 0.532 30.243 29.700 0.019 0.000 1.009 65 E HN -0.547 7.708 8.360 0.022 0.118 0.416 66 P HA 0.011 4.505 4.420 0.123 0.000 0.274 66 P C 0.486 177.797 177.300 0.019 0.000 1.231 66 P CA -0.764 62.375 63.100 0.065 0.000 0.790 66 P CB 1.112 32.855 31.700 0.070 0.000 0.951 67 V N 1.606 121.550 119.914 0.050 0.000 2.324 67 V HA -0.542 3.545 4.120 -0.055 0.000 0.250 67 V C 1.782 177.859 176.094 -0.028 0.000 1.060 67 V CA 4.824 67.126 62.300 0.004 0.000 1.042 67 V CB -0.677 31.195 31.823 0.082 0.000 0.650 67 V HN 0.705 8.972 8.190 0.128 0.000 0.450 68 A N -2.311 120.507 122.820 -0.003 0.000 1.917 68 A HA -0.397 3.916 4.320 -0.011 0.000 0.219 68 A C 1.892 179.465 177.584 -0.019 0.000 1.182 68 A CA 2.852 54.883 52.037 -0.009 0.000 0.633 68 A CB -1.261 17.739 19.000 0.000 0.000 0.819 68 A HN 0.297 8.458 8.150 0.018 0.000 0.448 69 S N -0.841 114.845 115.700 -0.023 0.000 2.406 69 S HA -0.255 4.217 4.470 0.002 0.000 0.228 69 S C 1.800 176.360 174.600 -0.067 0.000 1.020 69 S CA 2.824 61.012 58.200 -0.021 0.000 0.965 69 S CB -0.164 63.034 63.200 -0.003 0.000 0.798 69 S HN -0.415 7.768 8.310 -0.016 0.117 0.488 70 I N 2.393 122.853 120.570 -0.183 0.000 2.179 70 I HA -0.452 3.473 4.170 -0.409 0.000 0.242 70 I C 1.231 177.250 176.117 -0.163 0.000 1.088 70 I CA 3.425 64.497 61.300 -0.381 0.000 1.357 70 I CB -0.494 37.037 38.000 -0.783 0.000 1.051 70 I HN -0.654 7.356 8.210 -0.167 0.099 0.409 71 I N -0.541 119.975 120.570 -0.090 0.000 2.151 71 I HA -0.622 3.550 4.170 0.004 0.000 0.243 71 I C 2.287 178.423 176.117 0.030 0.000 1.080 71 I CA 3.484 64.777 61.300 -0.011 0.000 1.339 71 I CB -1.636 36.363 38.000 -0.002 0.000 1.039 71 I HN -0.060 8.087 8.210 -0.104 0.000 0.409 72 T N 1.754 116.323 114.554 0.026 0.000 2.708 72 T HA -0.508 3.869 4.350 0.045 0.000 0.266 72 T C 1.947 176.701 174.700 0.091 0.000 1.037 72 T CA 4.691 66.820 62.100 0.049 0.000 1.146 72 T CB -0.240 68.650 68.868 0.037 0.000 0.865 72 T HN -0.240 7.919 8.240 0.001 0.082 0.435 73 K N 1.220 121.701 120.400 0.136 0.000 2.026 73 K HA -0.293 4.146 4.320 0.198 0.000 0.208 73 K C 2.948 179.715 176.600 0.279 0.000 1.048 73 K CA 3.146 59.586 56.287 0.255 0.000 0.929 73 K CB -0.157 32.609 32.500 0.444 0.000 0.713 73 K HN -0.469 7.840 8.250 0.099 0.000 0.439 74 L N -1.746 119.654 121.223 0.294 0.000 2.265 74 L HA -0.358 4.170 4.340 0.313 0.000 0.215 74 L C 1.524 178.475 176.870 0.134 0.000 1.117 74 L CA 2.745 57.738 54.840 0.254 0.000 0.782 74 L CB -0.583 41.607 42.059 0.219 0.000 0.914 74 L HN 0.268 8.636 8.230 0.230 0.000 0.441 75 N N -3.025 115.735 118.700 0.101 0.000 2.396 75 N HA -0.169 4.608 4.740 0.063 0.000 0.180 75 N C 0.756 176.298 175.510 0.053 0.000 1.028 75 N CA 2.259 55.349 53.050 0.066 0.000 0.893 75 N CB -0.034 38.484 38.487 0.053 0.000 0.967 75 N HN -0.377 7.892 8.380 0.108 0.175 0.440 76 S N -1.411 114.324 115.700 0.057 0.000 2.458 76 S HA -0.058 4.429 4.470 0.028 0.000 0.223 76 S C 1.200 175.807 174.600 0.011 0.000 1.019 76 S CA 1.788 60.008 58.200 0.033 0.000 0.937 76 S CB 0.371 63.593 63.200 0.037 0.000 0.788 76 S HN -0.502 7.708 8.310 0.081 0.149 0.511 77 L N 0.644 121.872 121.223 0.009 0.000 2.141 77 L HA -0.178 4.132 4.340 -0.050 0.000 0.209 77 L C 0.410 177.273 176.870 -0.012 0.000 1.094 77 L CA 1.072 55.897 54.840 -0.025 0.000 0.763 77 L CB 0.208 42.244 42.059 -0.040 0.000 0.908 77 L HN -0.708 7.546 8.230 0.040 0.000 0.437 78 N N -3.794 114.911 118.700 0.009 0.000 2.716 78 N HA -0.420 4.331 4.740 0.018 0.000 0.250 78 N C -1.197 174.311 175.510 -0.005 0.000 1.033 78 N CA 1.211 54.266 53.050 0.009 0.000 0.727 78 N CB -0.793 37.699 38.487 0.009 0.000 0.950 78 N HN -0.308 8.088 8.380 0.025 0.000 0.541 79 E N -1.517 118.679 120.200 -0.007 0.000 2.222 79 E HA 0.376 4.708 4.350 -0.029 0.000 0.267 79 E C -2.197 174.392 176.600 -0.018 0.000 0.963 79 E CA -2.549 53.839 56.400 -0.020 0.000 0.837 79 E CB 1.501 31.186 29.700 -0.026 0.000 1.183 79 E HN -0.012 8.338 8.360 0.005 0.014 0.403 80 P HA 0.051 4.585 4.420 -0.044 -0.141 0.271 80 P C -1.656 175.650 177.300 0.010 0.000 1.218 80 P CA -0.070 63.006 63.100 -0.041 0.000 0.780 80 P CB 1.090 32.739 31.700 -0.086 0.000 0.901 81 L N -1.684 119.564 121.223 0.043 0.000 2.303 81 L HA 0.724 5.326 4.340 0.072 -0.219 0.256 81 L C -1.132 175.806 176.870 0.113 0.000 1.034 81 L CA -1.442 53.446 54.840 0.079 0.000 0.832 81 L CB 4.430 46.547 42.059 0.096 0.000 1.403 81 L HN 0.542 8.693 8.230 0.035 0.100 0.419 82 V N -1.501 118.500 119.914 0.145 0.000 2.569 82 V HA 0.794 5.215 4.120 0.144 -0.215 0.301 82 V C -1.139 175.050 176.094 0.158 0.000 1.044 82 V CA -1.036 61.375 62.300 0.186 0.000 0.874 82 V CB 1.705 33.731 31.823 0.340 0.000 1.002 82 V HN 0.308 8.579 8.190 0.135 0.000 0.424 83 T N 5.148 119.770 114.554 0.113 0.000 2.731 83 T HA 0.377 4.800 4.350 0.121 0.000 0.300 83 T C -1.819 172.912 174.700 0.053 0.000 1.283 83 T CA -1.853 60.308 62.100 0.103 0.000 1.005 83 T CB 2.166 71.106 68.868 0.120 0.000 1.420 83 T HN 0.771 9.055 8.240 0.074 0.000 0.503 84 M N 0.501 120.133 119.600 0.053 0.000 2.371 84 M HA 0.555 5.012 4.480 -0.039 0.000 0.301 84 M C -2.017 174.317 176.300 0.057 0.000 1.173 84 M CA -1.847 53.464 55.300 0.018 0.000 1.020 84 M CB 0.018 32.633 32.600 0.026 0.000 1.490 84 M HN 0.394 8.731 8.290 0.079 0.000 0.485 85 P HA 0.026 4.558 4.420 0.186 0.000 0.271 85 P C -1.382 176.033 177.300 0.191 0.000 1.233 85 P CA -0.044 63.171 63.100 0.191 0.000 0.764 85 P CB 0.255 32.160 31.700 0.341 0.000 0.825 86 I N 3.061 123.730 120.570 0.164 0.000 2.113 86 I HA -0.307 3.939 4.170 0.126 0.000 0.238 86 I C 1.017 177.219 176.117 0.142 0.000 1.070 86 I CA 2.330 63.707 61.300 0.128 0.000 1.332 86 I CB 0.330 38.370 38.000 0.066 0.000 1.044 86 I HN -0.633 7.668 8.210 0.153 0.000 0.402 87 G N -3.281 105.630 108.800 0.185 0.000 2.519 87 G HA2 -0.078 3.869 3.960 -0.022 0.000 0.306 87 G HA3 -0.078 4.071 3.960 0.313 0.000 0.306 87 G C -2.041 173.036 174.900 0.294 0.000 0.965 87 G CA -0.130 45.070 45.100 0.167 0.000 1.291 87 G HN -0.360 8.057 8.290 0.212 0.000 0.450 88 Y N 5.859 126.197 120.300 0.063 0.000 2.589 88 Y HA 0.182 4.854 4.550 0.202 0.000 0.274 88 Y C -1.010 174.899 175.900 0.015 0.000 1.177 88 Y CA 1.867 60.028 58.100 0.101 0.000 1.123 88 Y CB 2.417 40.947 38.460 0.117 0.000 1.330 88 Y HN -0.395 7.978 8.280 0.154 0.000 0.518 89 V N -1.970 118.040 119.914 0.160 0.000 3.103 89 V HA -0.003 4.171 4.120 0.090 0.000 0.229 89 V C 1.538 177.616 176.094 -0.027 0.000 1.304 89 V CA 1.783 64.141 62.300 0.096 0.000 1.298 89 V CB 0.745 32.654 31.823 0.143 0.000 1.093 89 V HN -0.102 8.191 8.190 0.172 0.000 0.489 90 T N 1.168 115.702 114.554 -0.033 0.000 3.118 90 T HA -0.328 4.099 4.350 -0.085 -0.128 0.269 90 T C -0.077 174.497 174.700 -0.210 0.000 1.166 90 T CA 2.168 64.216 62.100 -0.087 0.000 1.073 90 T CB -0.275 68.575 68.868 -0.030 0.000 0.884 90 T HN 0.328 8.580 8.240 0.020 0.000 0.550 91 H N -3.154 115.675 119.070 -0.401 0.000 3.540 91 H HA 0.050 4.356 4.556 -0.415 0.000 0.259 91 H C -0.425 174.550 175.328 -0.589 0.000 1.197 91 H CA -0.173 55.480 56.048 -0.658 0.000 1.136 91 H CB 1.686 30.656 29.762 -1.320 0.000 1.605 91 H HN -0.451 7.667 8.280 -0.237 0.020 0.657 92 G N 1.716 110.370 108.800 -0.245 0.000 2.295 92 G HA2 -0.362 3.619 3.960 -0.072 0.000 0.287 92 G HA3 -0.362 3.564 3.960 -0.057 0.000 0.287 92 G C -0.121 174.764 174.900 -0.026 0.000 1.055 92 G CA 0.941 45.978 45.100 -0.106 0.000 0.922 92 G HN -0.442 7.583 8.290 -0.191 0.151 0.503 93 F N -0.304 119.534 119.950 -0.187 0.000 2.362 93 F HA -0.014 4.373 4.527 -0.233 0.000 0.311 93 F C -0.617 174.765 175.800 -0.697 0.000 1.161 93 F CA -2.387 55.416 58.000 -0.327 0.000 1.085 93 F CB 1.846 40.700 39.000 -0.244 0.000 1.311 93 F HN -0.436 7.600 8.300 -0.205 0.141 0.524 94 N N -2.523 115.953 118.700 -0.373 0.000 2.525 94 N HA 0.160 4.350 4.740 -0.917 0.000 0.288 94 N C 0.260 175.588 175.510 -0.303 0.000 1.242 94 N CA -1.406 51.343 53.050 -0.502 0.000 0.905 94 N CB 2.485 40.838 38.487 -0.223 0.000 1.258 94 N HN -0.178 8.076 8.380 -0.210 0.000 0.551 95 L N 1.327 122.571 121.223 0.035 0.000 2.129 95 L HA -0.356 4.285 4.340 0.503 0.000 0.212 95 L C 1.648 178.417 176.870 -0.169 0.000 1.087 95 L CA 3.936 58.908 54.840 0.220 0.000 0.757 95 L CB -0.383 41.878 42.059 0.337 0.000 0.896 95 L HN 0.724 9.056 8.230 0.169 0.000 0.434 96 E N -1.328 118.522 120.200 -0.584 0.000 2.051 96 E HA -0.341 3.218 4.350 -1.320 0.000 0.189 96 E C 1.783 178.065 176.600 -0.531 0.000 0.979 96 E CA 3.296 59.087 56.400 -1.014 0.000 0.803 96 E CB -0.116 28.798 29.700 -1.310 0.000 0.761 96 E HN 0.391 8.420 8.360 -0.488 0.038 0.451 97 E N -0.347 119.585 120.200 -0.447 0.000 2.058 97 E HA -0.329 3.720 4.350 -0.502 0.000 0.194 97 E C 2.320 178.722 176.600 -0.331 0.000 0.997 97 E CA 2.890 58.994 56.400 -0.493 0.000 0.801 97 E CB -0.387 28.911 29.700 -0.670 0.000 0.746 97 E HN -0.596 7.505 8.360 -0.432 0.000 0.450 98 A N -1.166 121.592 122.820 -0.103 0.000 1.940 98 A HA -0.192 4.426 4.320 0.270 -0.136 0.219 98 A C 2.096 179.730 177.584 0.084 0.000 1.176 98 A CA 3.045 55.175 52.037 0.155 0.000 0.631 98 A CB -0.590 18.640 19.000 0.383 0.000 0.814 98 A HN 0.523 8.593 8.150 -0.133 0.000 0.446 99 A N -0.982 121.726 122.820 -0.188 0.000 1.854 99 A HA -0.172 3.895 4.320 -0.422 0.000 0.214 99 A C 1.437 178.907 177.584 -0.190 0.000 1.192 99 A CA 2.519 54.293 52.037 -0.439 0.000 0.611 99 A CB -0.278 18.247 19.000 -0.792 0.000 0.832 99 A HN -0.513 7.378 8.150 -0.246 0.111 0.442 100 R N -2.270 118.113 120.500 -0.196 0.000 2.189 100 R HA -0.268 4.008 4.340 -0.107 0.000 0.223 100 R C 1.671 177.902 176.300 -0.114 0.000 1.092 100 R CA 2.666 58.678 56.100 -0.147 0.000 0.989 100 R CB -0.556 29.637 30.300 -0.177 0.000 0.876 100 R HN 0.210 8.326 8.270 -0.257 0.000 0.457 101 C N -0.818 118.416 119.300 -0.111 0.000 2.504 101 C HA -0.370 4.057 4.460 -0.055 0.000 0.285 101 C C 2.344 177.346 174.990 0.020 0.000 1.225 101 C CA 4.028 63.026 59.018 -0.034 0.000 1.755 101 C CB -0.033 27.734 27.740 0.044 0.000 2.065 101 C HN 0.218 8.345 8.230 -0.151 0.013 0.452 102 M N -0.997 118.648 119.600 0.075 0.000 2.149 102 M HA -0.416 4.123 4.480 0.099 0.000 0.261 102 M C 2.449 178.799 176.300 0.083 0.000 1.064 102 M CA 2.195 57.564 55.300 0.114 0.000 1.102 102 M CB -1.264 31.470 32.600 0.223 0.000 1.369 102 M HN -0.702 7.644 8.290 0.093 0.000 0.408 103 R N -0.963 119.570 120.500 0.054 0.000 2.154 103 R HA -0.433 3.943 4.340 0.061 0.000 0.248 103 R C 1.494 177.812 176.300 0.029 0.000 1.155 103 R CA 3.189 59.311 56.100 0.038 0.000 0.979 103 R CB -0.130 30.172 30.300 0.003 0.000 0.869 103 R HN 0.178 8.469 8.270 0.036 0.000 0.452 104 S N -2.244 113.467 115.700 0.017 0.000 2.419 104 S HA -0.267 4.206 4.470 0.006 0.000 0.233 104 S C -0.076 174.539 174.600 0.026 0.000 1.016 104 S CA 2.741 60.948 58.200 0.012 0.000 0.974 104 S CB 0.096 63.296 63.200 0.001 0.000 0.786 104 S HN -0.488 7.680 8.310 0.013 0.149 0.492 105 L N 0.028 121.274 121.223 0.039 0.000 2.361 105 L HA -0.158 4.209 4.340 0.044 0.000 0.278 105 L C -0.602 176.298 176.870 0.050 0.000 1.113 105 L CA 0.058 54.926 54.840 0.048 0.000 0.849 105 L CB 0.421 42.516 42.059 0.060 0.000 1.155 105 L HN -0.654 7.558 8.230 0.045 0.045 0.452 106 K N 6.129 126.557 120.400 0.046 0.000 2.031 106 K HA -0.224 4.124 4.320 0.047 0.000 0.205 106 K C 0.848 177.480 176.600 0.055 0.000 1.049 106 K CA 1.922 58.237 56.287 0.047 0.000 0.939 106 K CB 0.209 32.734 32.500 0.040 0.000 0.717 106 K HN -0.009 8.585 8.250 0.044 -0.319 0.438 107 A N 1.017 123.867 122.820 0.051 0.000 2.498 107 A HA 0.038 4.382 4.320 0.040 0.000 0.239 107 A C -2.141 175.470 177.584 0.045 0.000 1.068 107 A CA -1.614 50.448 52.037 0.043 0.000 0.766 107 A CB -0.087 18.935 19.000 0.037 0.000 1.003 107 A HN -0.391 7.789 8.150 0.050 0.000 0.497 108 P HA -0.019 4.441 4.420 0.068 0.000 0.277 108 P C -1.846 175.471 177.300 0.029 0.000 1.354 108 P CA -0.223 62.897 63.100 0.034 0.000 0.891 108 P CB -0.322 31.377 31.700 -0.002 0.000 1.058 109 A N 5.950 128.801 122.820 0.053 0.000 2.376 109 A HA -0.031 4.391 4.320 0.062 -0.065 0.298 109 A C -0.289 177.312 177.584 0.028 0.000 1.271 109 A CA -1.031 51.040 52.037 0.056 0.000 0.926 109 A CB 0.013 19.058 19.000 0.075 0.000 1.141 109 A HN -0.086 8.101 8.150 0.063 0.000 0.539 110 V N 6.605 126.527 119.914 0.014 0.000 2.617 110 V HA -0.152 4.153 4.120 -0.102 -0.246 0.304 110 V C -0.470 175.561 176.094 -0.104 0.000 1.040 110 V CA 2.083 64.340 62.300 -0.073 0.000 1.149 110 V CB 0.537 32.318 31.823 -0.070 0.000 0.914 110 V HN 0.569 8.684 8.190 0.049 0.105 0.487 111 V N 7.294 127.083 119.914 -0.207 0.000 2.971 111 V HA 0.989 5.253 4.120 -0.158 -0.240 0.309 111 V C -1.985 173.887 176.094 -0.371 0.000 1.130 111 V CA -2.612 59.546 62.300 -0.236 0.000 0.964 111 V CB 4.870 36.584 31.823 -0.183 0.000 1.029 111 V HN -0.031 8.011 8.190 -0.246 0.000 0.427 112 S N 5.373 120.883 115.700 -0.316 0.000 2.566 112 S HA 0.960 5.475 4.470 -0.345 -0.251 0.298 112 S C -0.689 173.751 174.600 -0.267 0.000 1.083 112 S CA -1.812 56.216 58.200 -0.286 0.000 0.978 112 S CB 2.871 65.981 63.200 -0.150 0.000 1.073 112 S HN -0.350 7.817 8.310 -0.238 0.000 0.491 113 V N -2.470 117.322 119.914 -0.204 0.000 3.177 113 V HA 0.560 4.604 4.120 -0.126 0.000 0.319 113 V C 0.174 176.228 176.094 -0.067 0.000 1.125 113 V CA -2.899 59.328 62.300 -0.122 0.000 1.029 113 V CB 1.715 33.499 31.823 -0.065 0.000 1.119 113 V HN -0.474 7.602 8.190 -0.190 0.000 0.452 114 S N 0.098 115.770 115.700 -0.046 0.000 2.720 114 S HA 0.136 4.592 4.470 -0.023 0.000 0.222 114 S C -0.821 173.774 174.600 -0.008 0.000 0.958 114 S CA 1.612 59.795 58.200 -0.028 0.000 0.943 114 S CB 0.131 63.309 63.200 -0.038 0.000 0.779 114 S HN 0.304 8.584 8.310 -0.049 0.000 0.526 115 S N -1.654 114.043 115.700 -0.006 0.000 2.543 115 S HA 0.268 4.742 4.470 0.007 0.000 0.274 115 S C -1.590 173.009 174.600 -0.003 0.000 1.149 115 S CA -1.604 56.598 58.200 0.004 0.000 0.866 115 S CB 1.797 65.004 63.200 0.012 0.000 1.111 115 S HN -0.827 7.392 8.310 -0.018 0.080 0.457 116 P HA -0.168 4.241 4.420 -0.018 0.000 0.218 116 P C 0.583 177.881 177.300 -0.004 0.000 1.148 116 P CA 2.431 65.528 63.100 -0.004 0.000 0.822 116 P CB 0.379 32.083 31.700 0.008 0.000 0.784 117 D N -0.960 119.443 120.400 0.004 0.000 2.144 117 D HA -0.199 4.443 4.640 0.003 0.000 0.200 117 D C 0.372 176.679 176.300 0.012 0.000 0.978 117 D CA 2.429 56.433 54.000 0.007 0.000 0.833 117 D CB -0.460 40.347 40.800 0.011 0.000 0.961 117 D HN 0.213 8.576 8.370 0.007 0.012 0.470 118 A N -2.948 119.885 122.820 0.021 0.000 2.208 118 A HA 0.061 4.412 4.320 0.052 0.000 0.209 118 A C 1.061 178.679 177.584 0.057 0.000 1.161 118 A CA 1.092 53.158 52.037 0.049 0.000 0.782 118 A CB -0.308 18.731 19.000 0.066 0.000 0.816 118 A HN -0.624 7.392 8.150 0.015 0.143 0.477 119 V N -1.094 118.828 119.914 0.013 0.000 2.295 119 V HA -0.538 3.565 4.120 -0.027 0.000 0.246 119 V C 1.733 177.847 176.094 0.033 0.000 1.049 119 V CA 4.407 66.702 62.300 -0.008 0.000 1.024 119 V CB -0.071 31.719 31.823 -0.055 0.000 0.648 119 V HN -0.629 7.381 8.190 -0.001 0.180 0.447 120 T N 0.684 115.246 114.554 0.012 0.000 2.821 120 T HA -0.315 4.038 4.350 0.006 0.000 0.267 120 T C 1.808 176.500 174.700 -0.015 0.000 1.046 120 T CA 4.613 66.713 62.100 -0.001 0.000 1.139 120 T CB -0.205 68.651 68.868 -0.020 0.000 0.871 120 T HN -0.357 7.884 8.240 0.001 0.000 0.454 121 T N 4.665 119.213 114.554 -0.011 0.000 2.699 121 T HA -0.433 3.806 4.350 -0.184 0.000 0.268 121 T C 1.462 176.117 174.700 -0.075 0.000 1.036 121 T CA 4.940 66.994 62.100 -0.077 0.000 1.147 121 T CB -0.224 68.648 68.868 0.007 0.000 0.862 121 T HN -0.492 7.695 8.240 0.008 0.058 0.446 122 Y N 2.394 122.693 120.300 -0.001 0.000 2.070 122 Y HA -0.498 4.218 4.550 0.276 0.000 0.280 122 Y C 2.208 178.136 175.900 0.047 0.000 1.148 122 Y CA 3.760 61.921 58.100 0.102 0.000 1.125 122 Y CB 0.084 38.590 38.460 0.077 0.000 0.975 122 Y HN 0.112 8.538 8.280 0.244 0.000 0.492 123 N N -1.118 117.702 118.700 0.199 0.000 2.137 123 N HA -0.387 4.427 4.740 0.123 0.000 0.190 123 N C 2.285 177.766 175.510 -0.048 0.000 1.017 123 N CA 2.992 56.092 53.050 0.084 0.000 0.859 123 N CB -0.370 38.153 38.487 0.060 0.000 1.002 123 N HN -0.612 7.910 8.380 0.237 0.000 0.428 124 G N -1.001 107.712 108.800 -0.146 0.000 2.513 124 G HA2 -0.297 3.560 3.960 -0.172 0.000 0.219 124 G HA3 -0.297 3.480 3.960 -0.400 -0.057 0.219 124 G C 1.704 176.443 174.900 -0.269 0.000 1.160 124 G CA 2.300 47.243 45.100 -0.263 0.000 0.767 124 G HN 0.556 8.569 8.290 -0.129 0.199 0.571 125 Y N 0.050 120.283 120.300 -0.112 0.000 2.373 125 Y HA -0.179 4.305 4.550 -0.111 0.000 0.293 125 Y C 2.453 178.265 175.900 -0.147 0.000 1.129 125 Y CA 1.357 59.368 58.100 -0.149 0.000 1.226 125 Y CB -0.633 37.694 38.460 -0.221 0.000 1.000 125 Y HN -0.598 7.362 8.280 -0.386 0.088 0.549 126 L N -1.571 119.642 121.223 -0.018 0.000 2.083 126 L HA -0.245 4.077 4.340 -0.031 0.000 0.209 126 L C 1.520 178.384 176.870 -0.011 0.000 1.083 126 L CA 3.118 57.945 54.840 -0.020 0.000 0.752 126 L CB 0.093 42.152 42.059 -0.001 0.000 0.899 126 L HN -0.332 7.728 8.230 -0.049 0.141 0.433 127 T N -4.160 110.383 114.554 -0.019 0.000 3.215 127 T HA 0.047 4.388 4.350 -0.014 0.000 0.271 127 T C -0.150 174.536 174.700 -0.024 0.000 1.012 127 T CA -1.405 60.683 62.100 -0.021 0.000 0.899 127 T CB -0.331 68.523 68.868 -0.024 0.000 1.089 127 T HN -0.603 7.504 8.240 -0.033 0.113 0.552 128 S N 2.465 118.159 115.700 -0.010 0.000 2.569 128 S HA -0.063 4.397 4.470 -0.016 0.000 0.274 128 S C -0.523 174.074 174.600 -0.004 0.000 1.353 128 S CA 1.343 59.544 58.200 0.002 0.000 1.023 128 S CB 0.613 63.847 63.200 0.057 0.000 0.876 128 S HN -0.576 7.568 8.310 0.005 0.169 0.540 129 S N 0.000 115.697 115.700 -0.006 0.000 2.498 129 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 129 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 129 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 129 S HN 0.000 8.307 8.310 -0.005 0.000 0.517