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 1itm_1_A DATA FIRST_RESID 0 DATA SEQUENCE MHKcDITLQE IIKTLNSLTE QKTLcTELTV TDIFAASKNT TEKETFcRAA DATA SEQUENCE TVLRQFYSHH EKDTRcLGAT AQQFHRHKQL IRFLKRLDRN LWGLAGLNSc DATA SEQUENCE PVKEANQSTL ENFLERLKTI MREKYSKcSS 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 0 M HA 0.000 4.258 4.480 -0.370 0.000 0.227 0 M C 0.000 175.912 176.300 -0.646 0.000 1.140 0 M CA 0.000 55.093 55.300 -0.345 0.000 0.988 0 M CB 0.000 32.488 32.600 -0.187 0.000 1.302 1 H N -2.119 116.910 119.070 -0.069 0.000 2.980 1 H HA 0.359 4.917 4.556 -0.134 -0.082 0.367 1 H C -0.455 174.842 175.328 -0.053 0.000 1.206 1 H CA -0.619 55.384 56.048 -0.076 0.000 1.126 1 H CB 2.704 32.446 29.762 -0.034 0.000 1.838 1 H HN -0.461 7.775 8.280 -0.074 0.000 0.552 2 K N 2.923 123.384 120.400 0.102 0.000 2.076 2 K HA -0.057 4.432 4.320 0.281 0.000 0.204 2 K C 1.615 178.090 176.600 -0.207 0.000 1.051 2 K CA 2.688 59.052 56.287 0.129 0.000 0.949 2 K CB 0.236 32.862 32.500 0.210 0.000 0.726 2 K HN 0.345 8.641 8.250 0.078 0.000 0.443 3 c N -4.474 113.961 118.600 -0.276 0.000 2.403 3 c HA -0.170 4.376 4.570 -0.041 0.000 0.277 3 c C 0.345 174.472 174.090 0.062 0.000 1.248 3 c CA 1.175 57.471 56.329 -0.055 0.000 1.762 3 c CB -1.248 41.224 42.510 -0.065 0.000 2.014 3 c HN -0.461 7.434 8.230 -0.476 0.049 0.486 4 D N -3.280 117.213 120.400 0.155 0.000 2.596 4 D HA 0.153 4.859 4.640 0.110 0.000 0.262 4 D C -0.236 176.174 176.300 0.183 0.000 1.210 4 D CA -1.389 52.698 54.000 0.144 0.000 0.873 4 D CB 2.338 43.207 40.800 0.115 0.000 1.408 4 D HN -0.824 7.698 8.370 0.253 0.000 0.441 5 I N 0.430 121.076 120.570 0.127 0.000 2.277 5 I HA -0.106 4.127 4.170 0.106 0.000 0.243 5 I C 2.069 178.241 176.117 0.091 0.000 1.094 5 I CA 2.280 63.641 61.300 0.102 0.000 1.393 5 I CB -0.009 38.037 38.000 0.078 0.000 1.078 5 I HN 0.287 8.561 8.210 0.107 0.000 0.417 6 T N 2.506 117.120 114.554 0.101 0.000 2.653 6 T HA -0.349 4.059 4.350 0.096 0.000 0.268 6 T C 2.035 176.791 174.700 0.093 0.000 1.035 6 T CA 4.214 66.377 62.100 0.105 0.000 1.154 6 T CB -0.174 68.772 68.868 0.131 0.000 0.862 6 T HN -0.407 8.090 8.240 0.104 -0.195 0.441 7 L N -1.305 119.983 121.223 0.108 0.000 1.941 7 L HA -0.454 3.941 4.340 0.091 0.000 0.224 7 L C 2.181 179.029 176.870 -0.038 0.000 1.081 7 L CA 4.119 59.010 54.840 0.085 0.000 0.784 7 L CB -1.289 40.895 42.059 0.208 0.000 0.894 7 L HN -0.659 7.810 8.230 0.129 -0.161 0.436 8 Q N -2.381 117.370 119.800 -0.081 0.000 2.065 8 Q HA -0.534 3.549 4.340 -0.428 0.000 0.213 8 Q C 2.436 178.377 176.000 -0.098 0.000 1.012 8 Q CA 3.294 58.983 55.803 -0.190 0.000 0.876 8 Q CB -0.474 28.227 28.738 -0.061 0.000 0.954 8 Q HN -0.599 7.701 8.270 0.050 0.000 0.413 9 E N -0.964 119.223 120.200 -0.021 0.000 2.021 9 E HA -0.332 4.022 4.350 0.006 0.000 0.200 9 E C 2.695 179.301 176.600 0.010 0.000 1.015 9 E CA 2.521 58.927 56.400 0.009 0.000 0.824 9 E CB -0.233 29.490 29.700 0.038 0.000 0.762 9 E HN -0.615 7.748 8.360 0.005 0.000 0.454 10 I N 0.141 120.725 120.570 0.024 0.000 2.065 10 I HA -0.671 3.531 4.170 0.053 0.000 0.236 10 I C 1.999 178.112 176.117 -0.007 0.000 1.028 10 I CA 4.671 65.992 61.300 0.035 0.000 1.299 10 I CB -0.045 37.997 38.000 0.070 0.000 1.015 10 I HN 0.152 8.384 8.210 0.037 0.000 0.396 11 I N -0.911 119.629 120.570 -0.049 0.000 2.093 11 I HA -0.780 3.350 4.170 -0.067 0.000 0.239 11 I C 1.735 177.801 176.117 -0.085 0.000 1.026 11 I CA 4.492 65.738 61.300 -0.091 0.000 1.295 11 I CB -0.579 37.305 38.000 -0.193 0.000 1.007 11 I HN 0.190 8.367 8.210 -0.055 0.000 0.401 12 K N -1.204 119.145 120.400 -0.085 0.000 2.044 12 K HA -0.463 3.800 4.320 -0.095 0.000 0.210 12 K C 2.444 178.986 176.600 -0.095 0.000 1.049 12 K CA 3.533 59.773 56.287 -0.078 0.000 0.927 12 K CB -0.200 32.274 32.500 -0.043 0.000 0.713 12 K HN -0.546 7.647 8.250 -0.094 0.000 0.443 13 T N 1.789 116.323 114.554 -0.035 0.000 2.746 13 T HA -0.255 4.073 4.350 -0.037 0.000 0.267 13 T C 1.916 176.566 174.700 -0.083 0.000 1.039 13 T CA 4.619 66.714 62.100 -0.008 0.000 1.142 13 T CB -0.229 68.704 68.868 0.110 0.000 0.866 13 T HN -0.268 7.891 8.240 -0.006 0.077 0.444 14 L N 0.652 121.842 121.223 -0.055 0.000 2.056 14 L HA -0.375 3.945 4.340 -0.034 0.000 0.207 14 L C 1.802 178.615 176.870 -0.096 0.000 1.078 14 L CA 3.393 58.200 54.840 -0.056 0.000 0.749 14 L CB -0.551 41.483 42.059 -0.041 0.000 0.901 14 L HN 0.277 8.300 8.230 -0.039 0.184 0.433 15 N N 0.389 119.023 118.700 -0.110 0.000 2.005 15 N HA -0.464 4.219 4.740 -0.094 0.000 0.199 15 N C 2.240 177.652 175.510 -0.164 0.000 1.054 15 N CA 3.489 56.467 53.050 -0.119 0.000 0.864 15 N CB 0.011 38.430 38.487 -0.114 0.000 1.063 15 N HN 0.271 8.592 8.380 -0.099 0.000 0.428 16 S N 0.705 116.245 115.700 -0.266 0.000 2.404 16 S HA -0.407 3.996 4.470 -0.297 -0.111 0.230 16 S C 1.981 176.402 174.600 -0.300 0.000 1.046 16 S CA 4.112 62.074 58.200 -0.396 0.000 1.135 16 S CB -0.015 62.671 63.200 -0.857 0.000 1.056 16 S HN -0.369 7.774 8.310 -0.279 0.000 0.426 17 L N -1.344 119.702 121.223 -0.295 0.000 2.085 17 L HA -0.443 3.852 4.340 -0.075 0.000 0.218 17 L C 1.994 178.835 176.870 -0.048 0.000 1.080 17 L CA 3.066 57.842 54.840 -0.108 0.000 0.776 17 L CB -0.342 41.699 42.059 -0.031 0.000 0.891 17 L HN -0.645 7.362 8.230 -0.372 0.000 0.437 18 T N -5.105 109.414 114.554 -0.060 0.000 2.901 18 T HA -0.302 4.043 4.350 -0.009 0.000 0.252 18 T C 1.981 176.658 174.700 -0.038 0.000 1.035 18 T CA 2.898 64.978 62.100 -0.033 0.000 1.142 18 T CB -0.050 68.796 68.868 -0.037 0.000 0.869 18 T HN -0.583 7.590 8.240 -0.086 0.015 0.442 19 E N 1.304 121.468 120.200 -0.061 0.000 2.136 19 E HA -0.424 3.900 4.350 -0.043 0.000 0.208 19 E C 1.132 177.710 176.600 -0.037 0.000 1.035 19 E CA 2.958 59.325 56.400 -0.054 0.000 0.838 19 E CB 0.087 29.742 29.700 -0.076 0.000 0.748 19 E HN -0.268 8.043 8.360 -0.082 0.000 0.459 20 Q N -2.105 117.670 119.800 -0.041 0.000 2.508 20 Q HA 0.173 4.510 4.340 -0.004 0.000 0.247 20 Q C -1.625 174.380 176.000 0.010 0.000 1.047 20 Q CA -1.042 54.753 55.803 -0.012 0.000 0.783 20 Q CB 0.186 28.916 28.738 -0.013 0.000 1.172 20 Q HN -0.596 7.630 8.270 -0.066 0.005 0.515 21 K N 3.065 123.477 120.400 0.020 0.000 2.148 21 K HA 0.357 4.706 4.320 0.049 0.000 0.239 21 K C -0.387 176.249 176.600 0.060 0.000 1.018 21 K CA -1.049 55.263 56.287 0.042 0.000 0.923 21 K CB 1.638 34.160 32.500 0.036 0.000 1.117 21 K HN 0.048 8.307 8.250 0.014 0.000 0.477 22 T N -3.333 111.269 114.554 0.079 0.000 2.551 22 T HA 0.303 4.701 4.350 0.080 0.000 0.249 22 T C -0.473 174.278 174.700 0.084 0.000 0.851 22 T CA -2.535 59.620 62.100 0.091 0.000 1.149 22 T CB 2.112 71.057 68.868 0.128 0.000 1.456 22 T HN 0.362 8.652 8.240 0.083 0.000 0.514 23 L N -1.686 119.592 121.223 0.092 0.000 2.640 23 L HA 0.375 4.817 4.340 0.062 -0.065 0.230 23 L C -0.053 176.866 176.870 0.082 0.000 1.123 23 L CA 0.338 55.222 54.840 0.074 0.000 0.900 23 L CB 0.476 42.573 42.059 0.063 0.000 1.146 23 L HN 0.253 8.548 8.230 0.108 0.000 0.484 24 c N -2.941 115.731 118.600 0.121 0.000 3.230 24 c HA 0.301 4.923 4.570 0.087 0.000 0.300 24 c C 0.930 175.139 174.090 0.199 0.000 1.292 24 c CA -0.307 56.112 56.329 0.150 0.000 1.707 24 c CB 1.642 44.305 42.510 0.255 0.000 2.181 24 c HN -0.231 7.990 8.230 0.133 0.089 0.655 25 T N 2.026 116.672 114.554 0.153 0.000 3.272 25 T HA -0.096 4.347 4.350 0.154 0.000 0.250 25 T C -0.305 174.441 174.700 0.077 0.000 1.082 25 T CA 1.409 63.583 62.100 0.124 0.000 0.968 25 T CB -0.793 68.130 68.868 0.091 0.000 1.015 25 T HN -0.490 7.826 8.240 0.128 0.000 0.563 26 E N 0.587 120.840 120.200 0.088 0.000 2.693 26 E HA 0.238 4.615 4.350 0.046 0.000 0.214 26 E C -0.549 176.096 176.600 0.075 0.000 0.990 26 E CA -0.436 56.001 56.400 0.062 0.000 1.047 26 E CB -0.359 29.373 29.700 0.053 0.000 1.039 26 E HN 0.372 8.672 8.360 0.110 0.126 0.475 27 L N 1.722 123.021 121.223 0.127 0.000 2.648 27 L HA 0.095 4.520 4.340 0.140 0.000 0.238 27 L C -0.894 176.093 176.870 0.194 0.000 1.316 27 L CA -1.197 53.766 54.840 0.205 0.000 1.241 27 L CB -2.280 39.966 42.059 0.312 0.000 1.499 27 L HN -0.890 7.351 8.230 0.153 0.081 0.411 28 T N -1.733 112.866 114.554 0.075 0.000 2.288 28 T HA -0.449 4.115 4.350 -0.030 -0.233 0.190 28 T C 0.436 175.127 174.700 -0.016 0.000 1.069 28 T CA 1.221 63.326 62.100 0.008 0.000 1.315 28 T CB -0.187 68.693 68.868 0.020 0.000 1.007 28 T HN -0.448 7.740 8.240 0.070 0.095 0.447 29 V N 2.004 121.831 119.914 -0.145 0.000 3.345 29 V HA 0.478 4.532 4.120 -0.110 0.000 0.308 29 V C -0.711 175.249 176.094 -0.223 0.000 1.168 29 V CA -2.930 59.232 62.300 -0.230 0.000 1.024 29 V CB 2.637 34.140 31.823 -0.533 0.000 1.211 29 V HN 0.659 8.748 8.190 -0.168 0.000 0.461 30 T N 2.751 117.145 114.554 -0.266 0.000 2.832 30 T HA 0.138 4.548 4.350 -0.124 -0.134 0.296 30 T C -0.111 174.441 174.700 -0.247 0.000 0.968 30 T CA 1.227 63.205 62.100 -0.204 0.000 1.107 30 T CB 0.301 69.068 68.868 -0.169 0.000 0.916 30 T HN 0.123 8.187 8.240 -0.293 0.000 0.517 31 D N 8.709 129.058 120.400 -0.086 0.000 2.741 31 D HA 0.190 4.911 4.640 0.136 0.000 0.233 31 D C 0.891 177.197 176.300 0.010 0.000 1.160 31 D CA -1.774 52.259 54.000 0.055 0.000 1.003 31 D CB -0.789 40.094 40.800 0.139 0.000 1.064 31 D HN 0.166 8.504 8.370 -0.054 0.000 0.503 32 I N -1.806 118.683 120.570 -0.134 0.000 2.502 32 I HA -0.364 3.762 4.170 -0.074 0.000 0.258 32 I C 0.721 176.781 176.117 -0.097 0.000 1.172 32 I CA 2.452 63.663 61.300 -0.149 0.000 1.430 32 I CB -0.776 37.095 38.000 -0.215 0.000 1.086 32 I HN -0.759 7.276 8.210 -0.199 0.056 0.440 33 F N 0.805 120.838 119.950 0.137 0.000 2.171 33 F HA -0.296 4.289 4.527 0.096 0.000 0.300 33 F C 1.297 177.136 175.800 0.066 0.000 1.090 33 F CA 2.658 60.717 58.000 0.098 0.000 1.293 33 F CB -1.014 38.040 39.000 0.090 0.000 1.013 33 F HN -0.527 7.577 8.300 -0.224 0.061 0.486 34 A N -3.274 119.677 122.820 0.219 0.000 2.359 34 A HA 0.092 4.489 4.320 0.128 0.000 0.240 34 A C -1.230 176.401 177.584 0.078 0.000 1.306 34 A CA -0.103 52.012 52.037 0.130 0.000 0.898 34 A CB -1.686 17.381 19.000 0.112 0.000 0.956 34 A HN -0.019 8.322 8.150 0.220 -0.059 0.497 35 A N -4.505 118.357 122.820 0.070 0.000 2.665 35 A HA 0.080 4.422 4.320 0.036 0.000 0.268 35 A C -1.259 176.349 177.584 0.041 0.000 1.044 35 A CA 0.307 52.367 52.037 0.038 0.000 0.993 35 A CB 0.861 19.869 19.000 0.013 0.000 1.229 35 A HN -0.350 7.642 8.150 0.092 0.213 0.576 36 S N 0.059 115.801 115.700 0.069 0.000 2.548 36 S HA -0.149 4.355 4.470 0.057 0.000 0.215 36 S C 1.703 176.342 174.600 0.064 0.000 0.976 36 S CA 0.282 58.528 58.200 0.077 0.000 0.908 36 S CB -0.166 63.116 63.200 0.136 0.000 0.781 36 S HN -0.581 7.688 8.310 0.095 0.098 0.519 37 K N 2.545 122.980 120.400 0.058 0.000 2.091 37 K HA -0.354 3.995 4.320 0.048 0.000 0.225 37 K C 0.157 176.778 176.600 0.034 0.000 1.028 37 K CA 2.868 59.182 56.287 0.044 0.000 0.965 37 K CB -0.181 32.340 32.500 0.035 0.000 0.786 37 K HN 0.470 8.657 8.250 0.063 0.101 0.459 38 N N -3.151 115.566 118.700 0.029 0.000 2.553 38 N HA 0.227 4.979 4.740 0.020 0.000 0.298 38 N C -1.138 174.383 175.510 0.019 0.000 1.596 38 N CA -0.258 52.805 53.050 0.021 0.000 0.910 38 N CB 1.029 39.526 38.487 0.016 0.000 1.336 38 N HN -0.097 8.290 8.380 0.030 0.011 0.497 39 T N 1.272 115.841 114.554 0.025 0.000 2.676 39 T HA 0.378 4.737 4.350 0.014 0.000 0.269 39 T C -1.340 173.373 174.700 0.021 0.000 0.952 39 T CA -1.622 60.490 62.100 0.021 0.000 1.040 39 T CB 1.454 70.338 68.868 0.026 0.000 1.352 39 T HN 0.152 8.322 8.240 0.033 0.090 0.554 40 T N -0.409 114.155 114.554 0.017 0.000 2.932 40 T HA 0.388 4.741 4.350 0.005 0.000 0.289 40 T C 0.626 175.332 174.700 0.011 0.000 1.039 40 T CA -1.789 60.314 62.100 0.005 0.000 1.024 40 T CB 3.567 72.428 68.868 -0.013 0.000 1.090 40 T HN -0.034 8.382 8.240 0.017 -0.165 0.496 41 E N 2.873 123.064 120.200 -0.016 0.000 2.086 41 E HA -0.572 3.791 4.350 0.021 0.000 0.205 41 E C 1.952 178.522 176.600 -0.050 0.000 1.027 41 E CA 4.660 61.029 56.400 -0.052 0.000 0.830 41 E CB -0.529 29.075 29.700 -0.160 0.000 0.751 41 E HN 0.657 9.001 8.360 -0.027 0.000 0.456 42 K N -2.004 118.350 120.400 -0.077 0.000 1.987 42 K HA -0.392 3.954 4.320 -0.064 -0.064 0.216 42 K C 2.462 179.096 176.600 0.057 0.000 1.051 42 K CA 3.180 59.444 56.287 -0.038 0.000 0.942 42 K CB -0.353 32.105 32.500 -0.069 0.000 0.722 42 K HN 0.021 8.220 8.250 -0.087 -0.002 0.444 43 E N -2.051 118.167 120.200 0.030 0.000 2.097 43 E HA -0.350 4.014 4.350 0.023 0.000 0.196 43 E C 2.532 179.174 176.600 0.069 0.000 1.000 43 E CA 3.011 59.433 56.400 0.037 0.000 0.804 43 E CB -0.287 29.425 29.700 0.021 0.000 0.740 43 E HN -0.666 7.697 8.360 0.006 0.000 0.454 44 T N 2.805 117.420 114.554 0.103 0.000 2.622 44 T HA -0.321 4.062 4.350 0.055 0.000 0.266 44 T C 1.596 176.392 174.700 0.160 0.000 1.047 44 T CA 5.218 67.391 62.100 0.121 0.000 1.159 44 T CB -0.295 68.686 68.868 0.188 0.000 0.863 44 T HN 0.119 8.398 8.240 0.091 0.016 0.422 45 F N -0.098 119.843 119.950 -0.015 0.000 2.373 45 F HA -0.172 4.366 4.527 0.018 0.000 0.300 45 F C 2.080 177.872 175.800 -0.013 0.000 1.080 45 F CA 3.201 61.198 58.000 -0.005 0.000 1.417 45 F CB -0.407 38.584 39.000 -0.015 0.000 1.070 45 F HN 0.188 8.687 8.300 0.429 0.058 0.546 46 c N 0.799 119.461 118.600 0.104 0.000 2.544 46 c HA -0.352 4.236 4.570 0.030 0.000 0.280 46 c C 1.708 175.812 174.090 0.024 0.000 1.295 46 c CA 3.019 59.372 56.329 0.039 0.000 1.702 46 c CB -1.228 41.295 42.510 0.021 0.000 2.090 46 c HN -0.633 7.453 8.230 0.123 0.217 0.493 47 R N 0.351 120.856 120.500 0.009 0.000 2.073 47 R HA -0.320 4.013 4.340 -0.011 0.000 0.234 47 R C 2.374 178.650 176.300 -0.041 0.000 1.134 47 R CA 3.494 59.583 56.100 -0.019 0.000 0.952 47 R CB -0.371 29.908 30.300 -0.034 0.000 0.850 47 R HN -0.139 8.142 8.270 0.020 0.000 0.433 48 A N -0.931 121.856 122.820 -0.055 0.000 1.870 48 A HA -0.451 3.828 4.320 -0.069 0.000 0.219 48 A C 1.326 178.888 177.584 -0.037 0.000 1.224 48 A CA 3.224 55.219 52.037 -0.070 0.000 0.650 48 A CB -0.832 18.069 19.000 -0.165 0.000 0.836 48 A HN 0.200 8.331 8.150 -0.040 -0.005 0.454 49 A N -1.752 121.050 122.820 -0.029 0.000 1.870 49 A HA -0.498 3.855 4.320 0.055 0.000 0.219 49 A C 2.302 179.929 177.584 0.073 0.000 1.224 49 A CA 3.194 55.264 52.037 0.054 0.000 0.650 49 A CB -1.121 17.955 19.000 0.127 0.000 0.836 49 A HN -0.193 7.806 8.150 -0.054 0.117 0.454 50 T N 1.123 115.708 114.554 0.053 0.000 2.570 50 T HA -0.483 3.897 4.350 0.050 0.000 0.266 50 T C 2.026 176.728 174.700 0.003 0.000 1.071 50 T CA 4.405 66.524 62.100 0.032 0.000 1.172 50 T CB -0.412 68.465 68.868 0.015 0.000 0.864 50 T HN -0.656 7.613 8.240 0.049 0.000 0.421 51 V N 2.019 121.911 119.914 -0.037 0.000 2.222 51 V HA -0.528 3.544 4.120 -0.079 0.000 0.252 51 V C 1.538 177.612 176.094 -0.033 0.000 1.060 51 V CA 4.942 67.188 62.300 -0.089 0.000 1.027 51 V CB -0.572 31.127 31.823 -0.207 0.000 0.644 51 V HN 0.187 8.351 8.190 -0.044 0.000 0.448 52 L N -1.871 119.350 121.223 -0.005 0.000 1.970 52 L HA -0.417 3.994 4.340 0.118 0.000 0.212 52 L C 1.818 178.846 176.870 0.263 0.000 1.071 52 L CA 3.176 58.102 54.840 0.143 0.000 0.751 52 L CB -1.204 40.965 42.059 0.183 0.000 0.889 52 L HN -0.095 8.118 8.230 -0.028 0.000 0.432 53 R N -1.296 119.325 120.500 0.202 0.000 2.168 53 R HA -0.614 3.959 4.340 0.389 0.000 0.242 53 R C 2.062 178.202 176.300 -0.266 0.000 1.123 53 R CA 3.801 59.960 56.100 0.098 0.000 0.928 53 R CB -0.283 30.062 30.300 0.076 0.000 0.873 53 R HN 0.102 8.470 8.270 0.163 0.000 0.434 54 Q N -2.812 116.916 119.800 -0.120 0.000 1.985 54 Q HA -0.367 3.851 4.340 -0.204 0.000 0.207 54 Q C 2.300 178.206 176.000 -0.156 0.000 0.996 54 Q CA 2.873 58.586 55.803 -0.150 0.000 0.851 54 Q CB -0.450 28.242 28.738 -0.077 0.000 0.921 54 Q HN -0.380 7.867 8.270 -0.038 0.000 0.418 55 F N 1.364 121.225 119.950 -0.149 0.000 2.045 55 F HA -0.503 3.912 4.527 -0.187 0.000 0.297 55 F C 1.788 177.599 175.800 0.020 0.000 1.114 55 F CA 3.846 61.797 58.000 -0.082 0.000 1.207 55 F CB -0.158 38.849 39.000 0.012 0.000 0.964 55 F HN -0.190 8.193 8.300 0.138 0.000 0.486 56 Y N -4.143 116.212 120.300 0.091 0.000 2.133 56 Y HA -0.515 3.991 4.550 -0.073 0.000 0.287 56 Y C 1.575 177.448 175.900 -0.046 0.000 1.134 56 Y CA 1.596 59.701 58.100 0.008 0.000 1.133 56 Y CB -1.206 37.328 38.460 0.124 0.000 0.987 56 Y HN -0.118 8.401 8.280 0.397 0.000 0.502 57 S N -0.070 115.157 115.700 -0.788 0.000 2.372 57 S HA -0.508 3.887 4.470 -0.310 -0.112 0.227 57 S C 2.059 176.529 174.600 -0.217 0.000 1.044 57 S CA 3.823 61.717 58.200 -0.509 0.000 1.050 57 S CB -0.159 62.670 63.200 -0.619 0.000 0.901 57 S HN -0.362 7.055 8.310 -1.488 0.000 0.447 58 H N 0.018 118.879 119.070 -0.349 0.000 2.389 58 H HA -0.200 4.218 4.556 -0.231 0.000 0.299 58 H C 2.008 177.154 175.328 -0.303 0.000 1.081 58 H CA 3.043 58.890 56.048 -0.335 0.000 1.345 58 H CB 0.503 30.002 29.762 -0.438 0.000 1.393 58 H HN -0.174 7.958 8.280 -0.247 0.000 0.520 59 H N -1.420 117.622 119.070 -0.045 0.000 2.502 59 H HA -0.006 4.559 4.556 0.015 0.000 0.283 59 H C 1.633 177.003 175.328 0.070 0.000 1.015 59 H CA 1.556 57.596 56.048 -0.012 0.000 1.298 59 H CB 0.021 29.717 29.762 -0.110 0.000 1.411 59 H HN -0.610 7.495 8.280 -0.290 0.000 0.556 60 E N -0.604 119.719 120.200 0.205 0.000 2.217 60 E HA -0.446 4.153 4.350 0.415 0.000 0.219 60 E C 0.273 176.948 176.600 0.126 0.000 1.070 60 E CA 3.022 59.561 56.400 0.231 0.000 0.889 60 E CB -0.220 29.551 29.700 0.117 0.000 0.768 60 E HN -0.508 7.930 8.360 0.131 0.000 0.465 61 K N -4.339 116.068 120.400 0.012 0.000 3.122 61 K HA 0.175 4.457 4.320 -0.063 0.000 0.193 61 K C -1.009 175.542 176.600 -0.082 0.000 1.141 61 K CA -0.561 55.693 56.287 -0.055 0.000 0.975 61 K CB -0.029 32.433 32.500 -0.063 0.000 1.173 61 K HN -0.512 7.707 8.250 -0.013 0.022 0.546 62 D N 1.272 121.630 120.400 -0.071 0.000 2.262 62 D HA -0.086 4.554 4.640 0.001 0.000 0.212 62 D C 0.124 176.368 176.300 -0.093 0.000 0.964 62 D CA 1.283 55.266 54.000 -0.028 0.000 0.875 62 D CB 1.543 42.383 40.800 0.067 0.000 0.996 62 D HN 0.165 8.421 8.370 -0.093 0.058 0.497 63 T N -2.337 112.111 114.554 -0.176 0.000 3.293 63 T HA -0.413 3.779 4.350 -0.264 0.000 0.405 63 T C -0.135 174.480 174.700 -0.142 0.000 0.771 63 T CA 1.684 63.660 62.100 -0.208 0.000 2.106 63 T CB -1.698 67.034 68.868 -0.228 0.000 1.671 63 T HN 0.029 8.139 8.240 -0.216 0.000 0.595 64 R N -0.646 119.785 120.500 -0.115 0.000 2.243 64 R HA 0.219 4.521 4.340 -0.063 0.000 0.193 64 R C 0.305 176.569 176.300 -0.061 0.000 0.933 64 R CA 1.812 57.870 56.100 -0.069 0.000 1.105 64 R CB 2.026 32.303 30.300 -0.040 0.000 1.169 64 R HN -0.023 8.429 8.270 -0.138 -0.264 0.599 65 c N -3.111 115.442 118.600 -0.078 0.000 2.513 65 c HA 0.054 4.617 4.570 -0.011 0.000 0.292 65 c C 0.868 174.940 174.090 -0.030 0.000 1.359 65 c CA 0.163 56.471 56.329 -0.036 0.000 1.778 65 c CB 1.550 44.049 42.510 -0.017 0.000 2.180 65 c HN -0.373 8.065 8.230 -0.114 -0.276 0.509 66 L N -1.635 119.515 121.223 -0.121 0.000 2.688 66 L HA 0.219 4.610 4.340 0.084 0.000 0.234 66 L C -0.526 176.279 176.870 -0.109 0.000 1.192 66 L CA 0.107 54.910 54.840 -0.061 0.000 0.984 66 L CB -0.599 41.314 42.059 -0.244 0.000 1.232 66 L HN -0.730 7.367 8.230 -0.222 0.000 0.465 67 G N -2.525 106.208 108.800 -0.111 0.000 4.956 67 G HA2 0.060 3.911 3.960 -0.182 0.000 0.290 67 G HA3 0.060 3.923 3.960 -0.161 0.000 0.290 67 G C -1.370 173.496 174.900 -0.058 0.000 1.352 67 G CA -0.454 44.564 45.100 -0.137 0.000 0.983 67 G HN -0.237 7.874 8.290 -0.082 0.130 0.581 68 A N 0.097 122.910 122.820 -0.010 0.000 1.938 68 A HA 0.053 4.374 4.320 0.002 0.000 0.207 68 A C -0.511 177.087 177.584 0.024 0.000 1.292 68 A CA 1.657 53.703 52.037 0.014 0.000 0.700 68 A CB 0.565 19.589 19.000 0.040 0.000 0.947 68 A HN -0.029 8.066 8.150 0.010 0.061 0.476 69 T N -2.437 112.148 114.554 0.051 0.000 3.404 69 T HA -0.001 4.372 4.350 0.038 0.000 0.110 69 T C -0.399 174.365 174.700 0.107 0.000 0.732 69 T CA 0.472 62.608 62.100 0.060 0.000 0.698 69 T CB 0.166 69.067 68.868 0.055 0.000 1.109 69 T HN -0.534 7.749 8.240 0.072 0.000 0.242 70 A N -0.969 121.936 122.820 0.142 0.000 1.609 70 A HA 0.122 4.630 4.320 0.314 0.000 0.215 70 A C 0.291 177.992 177.584 0.194 0.000 1.796 70 A CA 0.829 52.988 52.037 0.203 0.000 1.303 70 A CB -0.152 18.927 19.000 0.132 0.000 1.240 70 A HN -0.136 8.084 8.150 0.117 0.000 0.429 71 Q N 0.189 120.063 119.800 0.123 0.000 1.985 71 Q HA -0.412 3.965 4.340 0.061 0.000 0.207 71 Q C 1.325 177.414 176.000 0.147 0.000 0.996 71 Q CA 3.703 59.562 55.803 0.094 0.000 0.851 71 Q CB -0.509 28.263 28.738 0.057 0.000 0.921 71 Q HN 0.445 8.774 8.270 0.099 0.000 0.418 72 Q N -1.680 118.210 119.800 0.150 0.000 2.077 72 Q HA -0.266 4.169 4.340 0.157 0.000 0.206 72 Q C 1.991 178.154 176.000 0.271 0.000 0.989 72 Q CA 2.658 58.566 55.803 0.175 0.000 0.853 72 Q CB -1.172 27.646 28.738 0.133 0.000 0.907 72 Q HN 0.509 8.853 8.270 0.123 0.000 0.418 73 F N 1.362 121.367 119.950 0.091 0.000 2.032 73 F HA -0.350 4.267 4.527 0.043 -0.064 0.297 73 F C 2.268 178.156 175.800 0.146 0.000 1.125 73 F CA 1.911 59.961 58.000 0.083 0.000 1.202 73 F CB -0.996 38.037 39.000 0.055 0.000 0.958 73 F HN -0.052 8.444 8.300 0.325 0.000 0.491 74 H N -0.159 118.890 119.070 -0.034 0.000 2.352 74 H HA -0.404 3.937 4.556 -0.359 0.000 0.299 74 H C 2.419 177.757 175.328 0.017 0.000 1.097 74 H CA 4.239 60.189 56.048 -0.163 0.000 1.311 74 H CB 0.213 29.895 29.762 -0.133 0.000 1.377 74 H HN -0.397 8.013 8.280 0.216 0.000 0.504 75 R N -1.261 119.418 120.500 0.297 0.000 2.115 75 R HA -0.565 3.923 4.340 0.247 0.000 0.239 75 R C 2.028 178.467 176.300 0.232 0.000 1.133 75 R CA 4.150 60.395 56.100 0.242 0.000 0.935 75 R CB -0.140 30.271 30.300 0.185 0.000 0.853 75 R HN 0.224 8.585 8.270 0.267 0.070 0.433 76 H N -0.864 118.302 119.070 0.160 0.000 2.319 76 H HA -0.294 4.353 4.556 0.152 0.000 0.299 76 H C 1.927 177.326 175.328 0.119 0.000 1.092 76 H CA 3.667 59.805 56.048 0.151 0.000 1.302 76 H CB 0.155 30.014 29.762 0.162 0.000 1.373 76 H HN 0.051 8.542 8.280 0.353 0.000 0.497 77 K N -1.016 119.506 120.400 0.203 0.000 2.032 77 K HA -0.573 3.806 4.320 0.098 0.000 0.218 77 K C 2.538 179.087 176.600 -0.085 0.000 1.054 77 K CA 4.141 60.435 56.287 0.012 0.000 0.941 77 K CB -0.172 32.196 32.500 -0.220 0.000 0.720 77 K HN -0.375 8.059 8.250 0.306 0.000 0.449 78 Q N -1.940 117.846 119.800 -0.023 0.000 2.014 78 Q HA -0.401 3.890 4.340 -0.082 0.000 0.207 78 Q C 2.623 178.702 176.000 0.131 0.000 0.993 78 Q CA 2.971 58.811 55.803 0.062 0.000 0.850 78 Q CB -0.073 28.832 28.738 0.277 0.000 0.916 78 Q HN -0.334 7.943 8.270 0.013 0.000 0.417 79 L N -0.636 120.685 121.223 0.164 0.000 1.976 79 L HA -0.476 4.057 4.340 0.322 0.000 0.223 79 L C 2.147 179.060 176.870 0.072 0.000 1.081 79 L CA 3.760 58.701 54.840 0.169 0.000 0.784 79 L CB -0.643 41.458 42.059 0.069 0.000 0.896 79 L HN -0.375 7.935 8.230 0.134 0.000 0.438 80 I N -2.549 117.961 120.570 -0.100 0.000 2.091 80 I HA -0.651 3.524 4.170 0.009 0.000 0.240 80 I C 2.261 178.272 176.117 -0.177 0.000 1.046 80 I CA 3.382 64.627 61.300 -0.091 0.000 1.306 80 I CB -1.634 36.308 38.000 -0.097 0.000 1.018 80 I HN -0.043 8.028 8.210 -0.232 0.000 0.404 81 R N -1.476 118.883 120.500 -0.235 0.000 2.115 81 R HA -0.515 3.629 4.340 -0.327 0.000 0.239 81 R C 2.691 178.777 176.300 -0.358 0.000 1.133 81 R CA 3.893 59.767 56.100 -0.375 0.000 0.935 81 R CB -0.263 29.710 30.300 -0.544 0.000 0.853 81 R HN -0.636 7.511 8.270 -0.206 0.000 0.433 82 F N -1.730 118.162 119.950 -0.097 0.000 2.095 82 F HA -0.227 4.261 4.527 -0.064 0.000 0.298 82 F C 2.201 177.950 175.800 -0.085 0.000 1.104 82 F CA 3.226 61.184 58.000 -0.070 0.000 1.232 82 F CB -0.785 38.196 39.000 -0.031 0.000 0.987 82 F HN -0.538 7.582 8.300 -0.301 0.000 0.475 83 L N -1.599 119.675 121.223 0.086 0.000 1.990 83 L HA -0.628 3.794 4.340 0.136 0.000 0.213 83 L C 1.863 178.642 176.870 -0.151 0.000 1.072 83 L CA 3.492 58.365 54.840 0.054 0.000 0.755 83 L CB -0.803 41.358 42.059 0.170 0.000 0.889 83 L HN 0.485 8.722 8.230 0.113 0.061 0.432 84 K N -1.341 118.718 120.400 -0.568 0.000 2.020 84 K HA -0.467 3.276 4.320 -0.961 0.000 0.212 84 K C 2.063 178.527 176.600 -0.227 0.000 1.050 84 K CA 3.533 59.364 56.287 -0.759 0.000 0.929 84 K CB -0.254 31.724 32.500 -0.870 0.000 0.714 84 K HN 0.049 7.949 8.250 -0.584 0.000 0.443 85 R N -1.540 118.872 120.500 -0.146 0.000 2.113 85 R HA -0.414 3.906 4.340 -0.033 0.000 0.244 85 R C 2.505 178.823 176.300 0.030 0.000 1.142 85 R CA 3.278 59.362 56.100 -0.026 0.000 0.953 85 R CB -0.216 30.106 30.300 0.037 0.000 0.860 85 R HN -0.257 7.898 8.270 -0.192 0.000 0.438 86 L N -1.789 119.462 121.223 0.048 0.000 1.951 86 L HA -0.517 3.868 4.340 0.075 0.000 0.222 86 L C 1.781 178.702 176.870 0.085 0.000 1.078 86 L CA 3.254 58.137 54.840 0.072 0.000 0.778 86 L CB -0.721 41.390 42.059 0.086 0.000 0.893 86 L HN 0.108 8.297 8.230 0.044 0.068 0.436 87 D N -1.865 118.594 120.400 0.100 0.000 2.230 87 D HA -0.512 4.216 4.640 0.146 0.000 0.189 87 D C 1.860 178.258 176.300 0.164 0.000 1.006 87 D CA 3.641 57.730 54.000 0.149 0.000 0.853 87 D CB -0.049 40.880 40.800 0.216 0.000 0.959 87 D HN -0.516 7.909 8.370 0.091 0.000 0.449 88 R N -1.567 119.000 120.500 0.111 0.000 2.136 88 R HA -0.455 3.925 4.340 0.067 0.000 0.242 88 R C 2.719 179.113 176.300 0.155 0.000 1.131 88 R CA 3.396 59.551 56.100 0.092 0.000 0.937 88 R CB -0.042 30.279 30.300 0.035 0.000 0.863 88 R HN -0.326 7.988 8.270 0.074 0.000 0.435 89 N N -1.393 117.393 118.700 0.144 0.000 2.173 89 N HA -0.206 4.640 4.740 0.177 0.000 0.184 89 N C 2.316 177.970 175.510 0.239 0.000 1.025 89 N CA 2.836 55.990 53.050 0.173 0.000 0.852 89 N CB 0.433 38.995 38.487 0.126 0.000 0.998 89 N HN -0.699 7.747 8.380 0.110 0.000 0.427 90 L N 1.659 123.012 121.223 0.217 0.000 2.010 90 L HA -0.472 4.062 4.340 0.322 0.000 0.219 90 L C 0.965 178.033 176.870 0.330 0.000 1.077 90 L CA 3.462 58.445 54.840 0.239 0.000 0.773 90 L CB -0.116 41.968 42.059 0.042 0.000 0.892 90 L HN 0.201 8.531 8.230 0.168 0.000 0.436 91 W N -1.326 120.053 121.300 0.132 0.000 2.275 91 W HA -0.452 4.290 4.660 0.137 0.000 0.321 91 W C 1.708 178.311 176.519 0.141 0.000 1.269 91 W CA 3.889 61.311 57.345 0.128 0.000 1.274 91 W CB -0.573 28.939 29.460 0.087 0.000 1.141 91 W HN 0.161 8.582 8.180 0.397 -0.003 0.493 92 G N -2.490 106.598 108.800 0.480 0.000 2.586 92 G HA2 -0.507 3.687 3.960 0.390 0.000 0.218 92 G HA3 -0.507 3.628 3.960 0.291 0.000 0.218 92 G C 0.626 175.577 174.900 0.085 0.000 1.216 92 G CA 2.351 47.632 45.100 0.302 0.000 0.786 92 G HN -0.436 8.084 8.290 0.536 0.092 0.583 93 L N 0.662 121.966 121.223 0.135 0.000 1.971 93 L HA -0.389 3.950 4.340 -0.001 0.000 0.215 93 L C 2.253 179.087 176.870 -0.060 0.000 1.072 93 L CA 2.480 57.344 54.840 0.040 0.000 0.758 93 L CB -0.315 41.796 42.059 0.085 0.000 0.889 93 L HN -0.888 7.473 8.230 0.217 0.000 0.433 94 A N -2.374 120.493 122.820 0.079 0.000 1.873 94 A HA -0.394 3.954 4.320 0.046 0.000 0.219 94 A C 1.068 178.534 177.584 -0.196 0.000 1.269 94 A CA 2.186 54.233 52.037 0.016 0.000 0.671 94 A CB 0.144 19.176 19.000 0.052 0.000 0.842 94 A HN -0.094 8.238 8.150 0.303 0.000 0.460 95 G N -3.256 105.304 108.800 -0.399 0.000 2.165 95 G HA2 -0.269 3.399 3.960 -0.487 0.000 0.226 95 G HA3 -0.269 3.549 3.960 -0.237 0.000 0.226 95 G C -0.840 173.828 174.900 -0.387 0.000 1.035 95 G CA 0.154 45.015 45.100 -0.398 0.000 0.744 95 G HN -0.049 7.905 8.290 -0.560 0.000 0.501 96 L N -3.612 117.279 121.223 -0.553 0.000 2.879 96 L HA 0.474 4.715 4.340 -0.165 0.000 0.223 96 L C -1.068 175.673 176.870 -0.213 0.000 1.917 96 L CA -0.709 53.963 54.840 -0.279 0.000 2.640 96 L CB 1.364 43.331 42.059 -0.154 0.000 2.523 96 L HN -0.551 7.158 8.230 -0.868 0.000 0.644 97 N N -3.582 115.138 118.700 0.033 0.000 2.591 97 N HA 0.198 5.503 4.740 0.942 0.000 0.275 97 N C -0.859 174.894 175.510 0.406 0.000 0.863 97 N CA 0.562 53.871 53.050 0.432 0.000 1.019 97 N CB 2.955 41.604 38.487 0.270 0.000 1.674 97 N HN 0.479 8.857 8.380 -0.003 0.000 1.001 98 S N -2.148 113.666 115.700 0.190 0.000 2.633 98 S HA 0.182 4.740 4.470 0.146 0.000 0.271 98 S C -1.962 172.683 174.600 0.075 0.000 1.112 98 S CA 0.135 58.419 58.200 0.141 0.000 0.828 98 S CB 0.463 63.745 63.200 0.138 0.000 1.086 98 S HN -0.300 8.088 8.310 0.131 0.000 0.461 99 c N -0.301 118.330 118.600 0.052 0.000 3.241 99 c HA 0.435 5.023 4.570 0.030 0.000 0.312 99 c C -2.228 171.872 174.090 0.017 0.000 1.350 99 c CA -1.404 54.942 56.329 0.029 0.000 1.415 99 c CB 1.612 44.134 42.510 0.020 0.000 1.770 99 c HN 0.129 8.392 8.230 0.055 0.000 0.466 100 P HA 0.029 4.447 4.420 -0.002 0.000 0.282 100 P C -1.770 175.523 177.300 -0.012 0.000 1.286 100 P CA -0.699 62.400 63.100 -0.002 0.000 0.777 100 P CB 0.580 32.279 31.700 -0.001 0.000 1.184 101 V N 0.062 119.964 119.914 -0.020 0.000 2.378 101 V HA 0.138 4.236 4.120 -0.036 0.000 0.288 101 V C -0.854 175.224 176.094 -0.027 0.000 1.016 101 V CA -1.136 61.144 62.300 -0.032 0.000 0.840 101 V CB 1.147 32.943 31.823 -0.045 0.000 0.994 101 V HN -0.035 8.145 8.190 -0.018 0.000 0.431 102 K N 8.398 128.783 120.400 -0.025 0.000 2.847 102 K HA 0.120 4.430 4.320 -0.015 0.000 0.213 102 K C -0.824 175.763 176.600 -0.021 0.000 1.174 102 K CA -1.937 54.339 56.287 -0.017 0.000 1.095 102 K CB -2.056 30.438 32.500 -0.010 0.000 1.581 102 K HN 0.309 8.542 8.250 -0.028 0.000 0.514 103 E N 0.949 121.133 120.200 -0.028 0.000 3.120 103 E HA -0.399 3.925 4.350 -0.044 0.000 0.292 103 E C -0.752 175.839 176.600 -0.016 0.000 0.914 103 E CA 1.094 57.476 56.400 -0.030 0.000 0.988 103 E CB 0.532 30.216 29.700 -0.027 0.000 0.994 103 E HN -0.199 8.078 8.360 -0.030 0.065 0.493 104 A N 4.370 127.182 122.820 -0.013 0.000 2.164 104 A HA 0.066 4.392 4.320 0.010 0.000 0.218 104 A C -1.186 176.405 177.584 0.011 0.000 2.050 104 A CA 0.732 52.773 52.037 0.007 0.000 0.910 104 A CB 1.417 20.430 19.000 0.022 0.000 1.391 104 A HN 0.521 8.656 8.150 -0.025 0.000 0.614 105 N N -4.163 114.545 118.700 0.014 0.000 3.316 105 N HA 0.166 4.913 4.740 0.011 0.000 0.300 105 N C -2.160 173.355 175.510 0.008 0.000 1.567 105 N CA -0.511 52.549 53.050 0.018 0.000 0.821 105 N CB 2.416 40.924 38.487 0.035 0.000 1.748 105 N HN -0.143 8.245 8.380 0.014 0.000 0.603 106 Q N -0.574 119.233 119.800 0.013 0.000 2.306 106 Q HA 0.689 5.173 4.340 -0.027 -0.160 0.265 106 Q C -0.844 175.169 176.000 0.022 0.000 1.022 106 Q CA -0.866 54.937 55.803 -0.001 0.000 0.853 106 Q CB 2.585 31.321 28.738 -0.003 0.000 1.327 106 Q HN 0.292 8.573 8.270 0.019 0.000 0.449 107 S N 2.091 117.794 115.700 0.005 0.000 2.502 107 S HA 0.323 4.837 4.470 0.073 0.000 0.304 107 S C -0.920 173.684 174.600 0.007 0.000 1.097 107 S CA -1.577 56.654 58.200 0.052 0.000 1.045 107 S CB 1.576 64.868 63.200 0.154 0.000 1.019 107 S HN 0.860 9.143 8.310 -0.046 0.000 0.481 108 T N 7.231 121.804 114.554 0.032 0.000 2.987 108 T HA 0.148 4.497 4.350 -0.003 0.000 0.288 108 T C 0.822 175.535 174.700 0.022 0.000 0.981 108 T CA -0.641 61.469 62.100 0.017 0.000 1.031 108 T CB -1.037 67.850 68.868 0.032 0.000 0.976 108 T HN 0.696 8.967 8.240 0.051 0.000 0.612 109 L N 7.424 128.619 121.223 -0.046 0.000 2.411 109 L HA -0.596 3.716 4.340 -0.046 0.000 0.234 109 L C 0.332 177.249 176.870 0.079 0.000 1.140 109 L CA 4.278 59.092 54.840 -0.043 0.000 0.850 109 L CB -0.127 41.829 42.059 -0.172 0.000 0.970 109 L HN -0.079 8.063 8.230 -0.118 0.017 0.441 110 E N -3.364 116.871 120.200 0.058 0.000 2.108 110 E HA -0.611 3.770 4.350 0.052 0.000 0.203 110 E C 2.053 178.687 176.600 0.057 0.000 1.022 110 E CA 2.863 59.296 56.400 0.054 0.000 0.823 110 E CB -0.748 28.976 29.700 0.041 0.000 0.744 110 E HN -0.226 8.047 8.360 0.045 0.114 0.456 111 N N 0.035 118.778 118.700 0.072 0.000 2.028 111 N HA -0.308 4.451 4.740 0.032 0.000 0.194 111 N C 1.763 177.340 175.510 0.110 0.000 1.050 111 N CA 2.839 55.932 53.050 0.071 0.000 0.848 111 N CB -0.092 38.443 38.487 0.081 0.000 1.038 111 N HN -0.108 8.304 8.380 0.070 0.010 0.423 112 F N 1.768 121.745 119.950 0.045 0.000 2.063 112 F HA -0.473 4.212 4.527 0.264 0.000 0.297 112 F C 1.783 177.660 175.800 0.128 0.000 1.099 112 F CA 3.419 61.501 58.000 0.136 0.000 1.220 112 F CB -0.224 38.801 39.000 0.043 0.000 0.972 112 F HN -0.713 7.754 8.300 0.279 0.000 0.487 113 L N -2.756 118.489 121.223 0.036 0.000 1.956 113 L HA -0.608 3.639 4.340 -0.155 0.000 0.216 113 L C 2.112 178.913 176.870 -0.115 0.000 1.073 113 L CA 3.558 58.357 54.840 -0.068 0.000 0.762 113 L CB -0.711 41.365 42.059 0.029 0.000 0.889 113 L HN 0.277 8.639 8.230 0.215 -0.002 0.433 114 E N -2.346 117.813 120.200 -0.068 0.000 2.108 114 E HA -0.459 3.847 4.350 -0.074 0.000 0.203 114 E C 2.843 179.357 176.600 -0.142 0.000 1.022 114 E CA 3.394 59.744 56.400 -0.084 0.000 0.823 114 E CB -0.692 28.974 29.700 -0.056 0.000 0.744 114 E HN -0.296 8.049 8.360 -0.025 0.000 0.456 115 R N -1.383 118.991 120.500 -0.209 0.000 2.088 115 R HA -0.331 3.822 4.340 -0.310 0.000 0.232 115 R C 2.369 178.466 176.300 -0.339 0.000 1.136 115 R CA 3.014 58.890 56.100 -0.373 0.000 0.926 115 R CB -0.203 29.675 30.300 -0.704 0.000 0.837 115 R HN -0.281 7.885 8.270 -0.167 0.004 0.429 116 L N -0.763 120.276 121.223 -0.308 0.000 1.997 116 L HA -0.440 3.899 4.340 -0.002 0.000 0.216 116 L C 1.157 177.990 176.870 -0.062 0.000 1.074 116 L CA 3.465 58.231 54.840 -0.124 0.000 0.763 116 L CB -0.404 41.520 42.059 -0.224 0.000 0.890 116 L HN -0.227 7.778 8.230 -0.374 0.000 0.434 117 K N -2.244 118.102 120.400 -0.090 0.000 2.000 117 K HA -0.511 3.786 4.320 -0.037 0.000 0.218 117 K C 1.967 178.538 176.600 -0.047 0.000 1.053 117 K CA 3.873 60.125 56.287 -0.058 0.000 0.946 117 K CB -0.243 32.215 32.500 -0.070 0.000 0.723 117 K HN 0.267 8.440 8.250 -0.127 0.000 0.446 118 T N 1.815 116.326 114.554 -0.071 0.000 2.597 118 T HA -0.439 3.885 4.350 -0.044 0.000 0.267 118 T C 2.009 176.686 174.700 -0.040 0.000 1.053 118 T CA 5.037 67.100 62.100 -0.061 0.000 1.165 118 T CB -0.360 68.454 68.868 -0.091 0.000 0.863 118 T HN -0.304 7.879 8.240 -0.096 0.000 0.427 119 I N 0.995 121.533 120.570 -0.053 0.000 2.074 119 I HA -0.711 3.441 4.170 -0.030 0.000 0.238 119 I C 1.675 177.807 176.117 0.025 0.000 1.037 119 I CA 4.267 65.557 61.300 -0.016 0.000 1.301 119 I CB -0.327 37.681 38.000 0.014 0.000 1.016 119 I HN -0.183 7.970 8.210 -0.095 0.000 0.400 120 M N -2.519 117.114 119.600 0.055 0.000 2.088 120 M HA -0.489 4.045 4.480 0.091 0.000 0.256 120 M C 2.239 178.589 176.300 0.083 0.000 1.071 120 M CA 2.758 58.106 55.300 0.080 0.000 1.097 120 M CB -1.165 31.486 32.600 0.084 0.000 1.315 120 M HN -0.265 8.060 8.290 0.058 0.000 0.406 121 R N -2.111 118.419 120.500 0.050 0.000 2.083 121 R HA -0.498 3.897 4.340 0.091 0.000 0.237 121 R C 2.202 178.565 176.300 0.107 0.000 1.137 121 R CA 3.512 59.655 56.100 0.072 0.000 0.951 121 R CB 0.137 30.449 30.300 0.021 0.000 0.851 121 R HN -0.058 8.226 8.270 0.023 0.000 0.434 122 E N -0.685 119.547 120.200 0.053 0.000 2.038 122 E HA -0.297 4.073 4.350 0.033 0.000 0.195 122 E C 2.245 178.871 176.600 0.042 0.000 1.000 122 E CA 2.833 59.253 56.400 0.034 0.000 0.803 122 E CB -0.426 29.276 29.700 0.003 0.000 0.750 122 E HN -0.012 8.366 8.360 0.030 0.000 0.448 123 K N -3.957 116.470 120.400 0.046 0.000 2.574 123 K HA -0.192 4.130 4.320 0.003 0.000 0.193 123 K C 0.359 177.007 176.600 0.079 0.000 1.035 123 K CA 1.200 57.508 56.287 0.035 0.000 0.982 123 K CB -0.002 32.507 32.500 0.015 0.000 0.795 123 K HN -0.227 8.048 8.250 0.042 0.000 0.491 124 Y N -1.138 119.160 120.300 -0.004 0.000 2.343 124 Y HA 0.007 4.565 4.550 0.014 0.000 0.294 124 Y C 0.725 176.629 175.900 0.006 0.000 1.122 124 Y CA 2.556 60.661 58.100 0.009 0.000 1.173 124 Y CB 1.899 40.369 38.460 0.017 0.000 1.077 124 Y HN -0.419 7.734 8.280 0.189 0.241 0.542 125 S N -1.214 114.479 115.700 -0.012 0.000 2.441 125 S HA -0.071 4.136 4.470 -0.193 0.147 0.224 125 S C 0.570 175.116 174.600 -0.089 0.000 1.043 125 S CA 3.061 61.212 58.200 -0.082 0.000 0.948 125 S CB 0.712 63.927 63.200 0.025 0.000 0.810 125 S HN -0.498 7.885 8.310 0.122 0.000 0.504 126 K N 1.750 122.118 120.400 -0.053 0.000 3.129 126 K HA 0.152 4.436 4.320 -0.060 0.000 0.241 126 K C -0.669 175.892 176.600 -0.064 0.000 1.239 126 K CA -0.611 55.644 56.287 -0.053 0.000 1.239 126 K CB -0.764 31.718 32.500 -0.031 0.000 1.347 126 K HN -0.014 8.222 8.250 -0.023 0.000 0.435 127 c N -4.100 114.442 118.600 -0.097 0.000 3.505 127 c HA 0.309 4.836 4.570 -0.072 0.000 0.571 127 c C -0.102 173.918 174.090 -0.117 0.000 1.337 127 c CA -0.219 56.053 56.329 -0.096 0.000 2.562 127 c CB 0.013 42.470 42.510 -0.088 0.000 3.703 127 c HN -0.439 7.603 8.230 -0.127 0.113 0.526 128 S N 1.852 117.452 115.700 -0.166 0.000 2.841 128 S HA 0.334 4.832 4.470 -0.230 -0.166 0.318 128 S C -0.364 174.030 174.600 -0.343 0.000 1.127 128 S CA -0.321 57.739 58.200 -0.235 0.000 0.883 128 S CB 1.442 64.524 63.200 -0.196 0.000 1.271 128 S HN -0.412 7.799 8.310 -0.164 0.000 0.567 129 S N 0.000 115.436 115.700 -0.439 0.000 2.498 129 S HA 0.000 4.501 4.470 -0.288 -0.203 0.327 129 S CA 0.000 57.989 58.200 -0.352 0.000 1.107 129 S CB 0.000 63.032 63.200 -0.281 0.000 0.593 129 S HN 0.000 7.976 8.310 -0.424 0.079 0.517