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 2ksr_1_A DATA FIRST_RESID 25 DATA SEQUENCE RRKPLFYTIN LIIPCVLITS LAILVFYLPS DCGEKMTLCI SVLLALTVFL DATA SEQUENCE LLISKIVPPT SLDVPLVGKY LMFTMVLVTF SIVTSVCVLN VHHRSPTTHT DATA SEQUENCE PRGGGGYVAM VIDRLFLWIF VFVCVFGTIG MFLQPLFQNY 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 25 R HA 0.000 4.362 4.340 0.037 0.000 0.208 25 R C 0.000 176.319 176.300 0.032 0.000 0.893 25 R CA 0.000 56.116 56.100 0.027 0.000 0.921 25 R CB 0.000 30.309 30.300 0.015 0.000 0.687 26 R N 1.367 121.875 120.500 0.013 0.000 2.113 26 R HA -0.145 4.176 4.340 -0.031 0.000 0.231 26 R C -0.192 176.156 176.300 0.080 0.000 1.129 26 R CA 1.150 57.254 56.100 0.007 0.000 0.915 26 R CB 0.292 30.580 30.300 -0.019 0.000 0.837 26 R HN -0.169 8.103 8.270 0.004 0.000 0.430 27 K N -5.146 115.305 120.400 0.085 0.000 2.672 27 K HA -0.172 4.201 4.320 0.089 0.000 0.595 27 K C -0.934 175.766 176.600 0.167 0.000 2.575 27 K CA 0.240 56.594 56.287 0.112 0.000 1.990 27 K CB -0.376 32.193 32.500 0.114 0.000 2.751 27 K HN -0.099 8.188 8.250 0.061 0.000 0.150 28 P HA -0.035 4.529 4.420 0.240 0.000 0.230 28 P C 0.608 178.038 177.300 0.217 0.000 1.158 28 P CA 1.932 65.141 63.100 0.182 0.000 0.769 28 P CB -0.052 31.702 31.700 0.089 0.000 0.807 29 L N -5.009 116.343 121.223 0.215 0.000 2.129 29 L HA -0.219 4.254 4.340 0.222 0.000 0.212 29 L C 1.056 178.055 176.870 0.216 0.000 1.087 29 L CA 3.114 58.107 54.840 0.255 0.000 0.757 29 L CB -1.300 40.973 42.059 0.357 0.000 0.896 29 L HN -0.240 8.043 8.230 0.193 0.063 0.434 30 F N -1.027 118.980 119.950 0.095 0.000 2.293 30 F HA -0.237 4.265 4.527 -0.042 0.000 0.297 30 F C 0.997 176.815 175.800 0.030 0.000 1.089 30 F CA 3.201 61.214 58.000 0.023 0.000 1.377 30 F CB 0.694 39.704 39.000 0.018 0.000 1.051 30 F HN -0.721 7.781 8.300 0.384 0.028 0.511 31 Y N 0.069 120.428 120.300 0.097 0.000 2.184 31 Y HA -0.342 4.186 4.550 -0.036 0.000 0.290 31 Y C 1.827 177.675 175.900 -0.086 0.000 1.129 31 Y CA 2.897 61.000 58.100 0.005 0.000 1.144 31 Y CB 0.126 38.636 38.460 0.084 0.000 0.995 31 Y HN -0.593 7.832 8.280 0.428 0.111 0.513 32 T N 0.084 114.751 114.554 0.189 0.000 2.746 32 T HA -0.363 4.056 4.350 0.115 0.000 0.267 32 T C 2.292 176.978 174.700 -0.023 0.000 1.039 32 T CA 4.026 66.174 62.100 0.081 0.000 1.142 32 T CB -0.103 68.793 68.868 0.047 0.000 0.866 32 T HN 0.160 8.522 8.240 0.204 0.000 0.444 33 I N 0.531 121.023 120.570 -0.129 0.000 2.617 33 I HA -0.233 3.823 4.170 -0.190 0.000 0.256 33 I C 0.558 176.507 176.117 -0.280 0.000 1.167 33 I CA 1.574 62.730 61.300 -0.241 0.000 1.469 33 I CB -0.585 37.183 38.000 -0.387 0.000 1.098 33 I HN -0.694 7.439 8.210 -0.113 0.009 0.436 34 N N 0.087 118.560 118.700 -0.378 0.000 2.272 34 N HA -0.291 4.161 4.740 -0.480 0.000 0.185 34 N C 1.212 176.612 175.510 -0.183 0.000 1.014 34 N CA 3.039 55.842 53.050 -0.412 0.000 0.870 34 N CB 0.072 38.222 38.487 -0.562 0.000 0.975 34 N HN -0.490 7.533 8.380 -0.387 0.125 0.433 35 L N -3.182 118.006 121.223 -0.059 0.000 2.477 35 L HA -0.005 4.380 4.340 0.074 0.000 0.220 35 L C 1.370 178.314 176.870 0.123 0.000 1.106 35 L CA 1.015 55.910 54.840 0.092 0.000 0.851 35 L CB -0.090 42.081 42.059 0.186 0.000 0.994 35 L HN -0.737 7.424 8.230 -0.056 0.035 0.462 36 I N 0.204 120.775 120.570 0.001 0.000 2.500 36 I HA -0.385 3.757 4.170 -0.047 0.000 0.252 36 I C 1.810 177.876 176.117 -0.085 0.000 1.142 36 I CA 1.254 62.520 61.300 -0.057 0.000 1.451 36 I CB -1.039 36.892 38.000 -0.115 0.000 1.093 36 I HN -0.222 7.778 8.210 -0.054 0.178 0.430 37 I N 0.721 121.229 120.570 -0.103 0.000 2.099 37 I HA -0.336 3.772 4.170 -0.103 0.000 0.239 37 I C -1.194 174.885 176.117 -0.062 0.000 1.066 37 I CA 6.874 68.115 61.300 -0.099 0.000 1.324 37 I CB -2.534 35.392 38.000 -0.122 0.000 1.037 37 I HN -0.135 7.999 8.210 -0.127 0.000 0.401 38 P HA -0.078 4.333 4.420 -0.015 0.000 0.223 38 P C 1.031 178.327 177.300 -0.007 0.000 1.151 38 P CA 2.344 65.439 63.100 -0.009 0.000 0.787 38 P CB -0.946 30.765 31.700 0.017 0.000 0.788 39 C N -1.053 118.226 119.300 -0.034 0.000 2.486 39 C HA -0.134 4.264 4.460 -0.104 0.000 0.279 39 C C 1.388 176.310 174.990 -0.115 0.000 1.302 39 C CA 2.675 61.615 59.018 -0.129 0.000 1.720 39 C CB -0.777 26.768 27.740 -0.324 0.000 2.030 39 C HN -0.588 7.473 8.230 -0.027 0.153 0.490 40 V N -0.691 119.169 119.914 -0.091 0.000 2.788 40 V HA -0.287 3.791 4.120 -0.069 0.000 0.251 40 V C 1.889 177.956 176.094 -0.044 0.000 1.068 40 V CA 2.119 64.377 62.300 -0.069 0.000 1.090 40 V CB 0.225 32.005 31.823 -0.072 0.000 0.710 40 V HN -0.118 8.019 8.190 -0.089 0.000 0.467 41 L N 0.002 121.202 121.223 -0.038 0.000 2.129 41 L HA -0.336 3.991 4.340 -0.022 0.000 0.212 41 L C 2.057 178.924 176.870 -0.005 0.000 1.087 41 L CA 2.837 57.664 54.840 -0.021 0.000 0.757 41 L CB -0.351 41.697 42.059 -0.019 0.000 0.896 41 L HN -0.262 7.940 8.230 -0.045 0.000 0.434 42 I N -2.964 117.604 120.570 -0.004 0.000 2.335 42 I HA -0.410 3.772 4.170 0.020 0.000 0.251 42 I C 1.141 177.274 176.117 0.027 0.000 1.129 42 I CA 2.253 63.561 61.300 0.014 0.000 1.402 42 I CB -0.148 37.860 38.000 0.013 0.000 1.069 42 I HN -0.461 7.718 8.210 -0.015 0.022 0.424 43 T N -1.274 113.289 114.554 0.016 0.000 2.777 43 T HA -0.290 4.091 4.350 0.051 0.000 0.266 43 T C 1.997 176.721 174.700 0.041 0.000 1.040 43 T CA 4.945 67.062 62.100 0.030 0.000 1.141 43 T CB -0.487 68.381 68.868 -0.001 0.000 0.868 43 T HN -0.016 8.086 8.240 -0.003 0.136 0.444 44 S N 2.660 118.373 115.700 0.023 0.000 2.374 44 S HA -0.336 4.151 4.470 0.030 0.000 0.227 44 S C 1.952 176.579 174.600 0.046 0.000 1.037 44 S CA 3.151 61.368 58.200 0.027 0.000 1.024 44 S CB -0.590 62.616 63.200 0.009 0.000 0.861 44 S HN -0.735 7.494 8.310 0.008 0.086 0.456 45 L N 0.757 122.007 121.223 0.045 0.000 2.131 45 L HA -0.163 4.207 4.340 0.049 0.000 0.206 45 L C 0.919 177.837 176.870 0.081 0.000 1.087 45 L CA 2.330 57.202 54.840 0.053 0.000 0.767 45 L CB -0.147 41.937 42.059 0.041 0.000 0.917 45 L HN -0.878 7.368 8.230 0.036 0.006 0.441 46 A N -0.347 122.529 122.820 0.094 0.000 1.940 46 A HA -0.395 4.005 4.320 0.134 0.000 0.219 46 A C 1.891 179.595 177.584 0.201 0.000 1.176 46 A CA 3.113 55.235 52.037 0.143 0.000 0.631 46 A CB -0.665 18.421 19.000 0.145 0.000 0.814 46 A HN -0.054 8.071 8.150 0.076 0.071 0.446 47 I N -1.875 118.798 120.570 0.173 0.000 2.361 47 I HA -0.424 3.915 4.170 0.282 0.000 0.251 47 I C 1.443 177.699 176.117 0.231 0.000 1.133 47 I CA 2.550 63.989 61.300 0.232 0.000 1.413 47 I CB -0.261 37.864 38.000 0.209 0.000 1.073 47 I HN 0.220 8.492 8.210 0.129 0.015 0.424 48 L N -1.324 119.990 121.223 0.152 0.000 2.127 48 L HA -0.328 4.082 4.340 0.116 0.000 0.211 48 L C 0.995 177.942 176.870 0.129 0.000 1.089 48 L CA 3.125 58.037 54.840 0.120 0.000 0.757 48 L CB 0.125 42.230 42.059 0.076 0.000 0.899 48 L HN -0.497 7.678 8.230 0.126 0.131 0.434 49 V N -6.475 113.520 119.914 0.134 0.000 2.922 49 V HA -0.161 4.003 4.120 0.073 0.000 0.242 49 V C 0.702 176.860 176.094 0.106 0.000 1.094 49 V CA 1.705 64.060 62.300 0.092 0.000 1.106 49 V CB 0.962 32.812 31.823 0.045 0.000 0.799 49 V HN -0.774 7.383 8.190 0.149 0.123 0.474 50 F N -1.236 118.738 119.950 0.040 0.000 2.053 50 F HA -0.321 4.185 4.527 -0.035 0.000 0.292 50 F C 0.469 176.275 175.800 0.010 0.000 1.125 50 F CA 3.609 61.605 58.000 -0.007 0.000 1.193 50 F CB 0.432 39.410 39.000 -0.036 0.000 0.996 50 F HN -0.060 8.314 8.300 0.306 0.109 0.470 51 Y N -3.418 117.054 120.300 0.287 0.000 2.092 51 Y HA -0.208 4.385 4.550 0.071 0.000 0.282 51 Y C 0.618 176.618 175.900 0.166 0.000 1.126 51 Y CA 2.361 60.535 58.100 0.123 0.000 1.111 51 Y CB 0.780 39.274 38.460 0.057 0.000 0.987 51 Y HN -0.722 7.734 8.280 0.457 0.099 0.489 52 L N -3.085 118.383 121.223 0.408 0.000 2.476 52 L HA -0.050 4.609 4.340 0.532 0.000 0.264 52 L C -1.753 175.298 176.870 0.302 0.000 1.224 52 L CA -0.421 54.636 54.840 0.361 0.000 0.821 52 L CB 0.167 42.336 42.059 0.184 0.000 1.101 52 L HN -0.397 8.049 8.230 0.359 0.000 0.488 53 P HA 0.063 4.572 4.420 0.148 0.000 0.271 53 P C -1.181 176.144 177.300 0.042 0.000 1.216 53 P CA 0.168 63.322 63.100 0.090 0.000 0.771 53 P CB 0.451 32.114 31.700 -0.063 0.000 0.864 54 S N -0.185 115.526 115.700 0.018 0.000 2.703 54 S HA 0.057 4.527 4.470 0.000 0.000 0.188 54 S C -1.618 172.972 174.600 -0.017 0.000 0.797 54 S CA -0.479 57.722 58.200 0.002 0.000 0.888 54 S CB 1.051 64.259 63.200 0.014 0.000 1.605 54 S HN -0.144 8.171 8.310 0.009 0.000 0.553 55 D N 0.319 120.705 120.400 -0.023 0.000 2.455 55 D HA -0.173 4.446 4.640 -0.035 0.000 0.265 55 D C -0.786 175.520 176.300 0.009 0.000 1.284 55 D CA 1.103 55.097 54.000 -0.010 0.000 0.944 55 D CB -0.488 40.325 40.800 0.022 0.000 1.121 55 D HN -0.234 8.124 8.370 -0.020 0.000 0.525 56 C N 1.180 120.484 119.300 0.007 0.000 3.224 56 C HA 0.001 4.463 4.460 0.004 0.000 0.348 56 C C 0.849 175.834 174.990 -0.008 0.000 1.242 56 C CA -0.530 58.489 59.018 0.000 0.000 1.180 56 C CB 3.021 30.758 27.740 -0.005 0.000 1.458 56 C HN -0.546 7.685 8.230 0.002 0.000 0.485 57 G N 1.130 109.924 108.800 -0.011 0.000 2.485 57 G HA2 -0.248 3.702 3.960 -0.018 0.000 0.221 57 G HA3 -0.248 3.703 3.960 -0.015 0.000 0.221 57 G C 0.683 175.572 174.900 -0.019 0.000 1.115 57 G CA 2.158 47.249 45.100 -0.016 0.000 0.751 57 G HN 0.335 8.619 8.290 -0.010 0.000 0.567 58 E N -0.408 119.783 120.200 -0.015 0.000 2.107 58 E HA -0.371 3.972 4.350 -0.011 0.000 0.191 58 E C 1.885 178.471 176.600 -0.023 0.000 0.982 58 E CA 1.950 58.341 56.400 -0.014 0.000 0.809 58 E CB -0.840 28.856 29.700 -0.006 0.000 0.756 58 E HN 0.502 8.818 8.360 -0.012 0.037 0.459 59 K N 0.122 120.500 120.400 -0.035 0.000 2.044 59 K HA -0.381 3.909 4.320 -0.050 0.000 0.210 59 K C 2.250 178.786 176.600 -0.107 0.000 1.049 59 K CA 3.465 59.711 56.287 -0.067 0.000 0.927 59 K CB -0.271 32.179 32.500 -0.084 0.000 0.713 59 K HN -0.294 7.831 8.250 -0.028 0.108 0.443 60 M N -0.540 119.004 119.600 -0.094 0.000 2.123 60 M HA -0.208 4.171 4.480 -0.169 0.000 0.263 60 M C 1.542 177.805 176.300 -0.062 0.000 1.069 60 M CA 3.706 58.944 55.300 -0.104 0.000 1.133 60 M CB 0.190 32.747 32.600 -0.071 0.000 1.356 60 M HN -0.658 7.592 8.290 -0.067 0.000 0.415 61 T N 2.864 117.396 114.554 -0.036 0.000 2.822 61 T HA -0.445 3.897 4.350 -0.015 0.000 0.270 61 T C 2.175 176.872 174.700 -0.005 0.000 1.064 61 T CA 4.835 66.925 62.100 -0.016 0.000 1.131 61 T CB -0.329 68.533 68.868 -0.010 0.000 0.858 61 T HN -0.479 7.739 8.240 -0.036 0.000 0.483 62 L N 0.142 121.360 121.223 -0.007 0.000 2.109 62 L HA -0.239 4.115 4.340 0.023 0.000 0.207 62 L C 1.360 178.254 176.870 0.040 0.000 1.086 62 L CA 3.318 58.169 54.840 0.018 0.000 0.760 62 L CB -0.040 42.032 42.059 0.022 0.000 0.910 62 L HN -0.113 7.964 8.230 -0.024 0.138 0.437 63 C N -1.716 117.597 119.300 0.022 0.000 2.453 63 C HA -0.370 4.190 4.460 0.165 0.000 0.277 63 C C 1.817 176.842 174.990 0.059 0.000 1.262 63 C CA 4.684 63.748 59.018 0.077 0.000 1.718 63 C CB -0.440 27.303 27.740 0.005 0.000 2.031 63 C HN -0.506 7.608 8.230 -0.031 0.098 0.480 64 I N -0.391 120.192 120.570 0.021 0.000 2.439 64 I HA -0.414 3.769 4.170 0.022 0.000 0.251 64 I C 1.450 177.582 176.117 0.025 0.000 1.139 64 I CA 2.835 64.146 61.300 0.018 0.000 1.438 64 I CB 0.159 38.161 38.000 0.003 0.000 1.085 64 I HN -0.316 7.894 8.210 0.000 0.000 0.427 65 S N 0.098 115.813 115.700 0.026 0.000 2.419 65 S HA -0.307 4.178 4.470 0.025 0.000 0.235 65 S C 1.579 176.202 174.600 0.038 0.000 1.019 65 S CA 3.606 61.824 58.200 0.029 0.000 0.982 65 S CB -0.259 62.958 63.200 0.027 0.000 0.789 65 S HN -0.262 8.061 8.310 0.022 0.000 0.490 66 V N 1.202 121.144 119.914 0.047 0.000 2.343 66 V HA -0.367 3.782 4.120 0.049 0.000 0.247 66 V C 1.155 177.276 176.094 0.045 0.000 1.051 66 V CA 3.067 65.397 62.300 0.050 0.000 1.036 66 V CB -0.310 31.551 31.823 0.063 0.000 0.654 66 V HN -0.861 7.216 8.190 0.051 0.143 0.451 67 L N -1.784 119.463 121.223 0.040 0.000 2.189 67 L HA -0.331 4.031 4.340 0.037 0.000 0.214 67 L C 1.447 178.344 176.870 0.044 0.000 1.097 67 L CA 2.962 57.824 54.840 0.037 0.000 0.764 67 L CB -0.209 41.867 42.059 0.027 0.000 0.900 67 L HN -0.621 7.538 8.230 0.039 0.095 0.436 68 L N -1.962 119.287 121.223 0.044 0.000 2.093 68 L HA -0.236 4.131 4.340 0.046 0.000 0.208 68 L C 1.377 178.287 176.870 0.066 0.000 1.085 68 L CA 2.893 57.762 54.840 0.048 0.000 0.755 68 L CB -1.032 41.051 42.059 0.041 0.000 0.904 68 L HN -0.520 7.587 8.230 0.040 0.147 0.435 69 A N -0.910 121.951 122.820 0.068 0.000 2.015 69 A HA -0.276 4.103 4.320 0.099 0.000 0.219 69 A C 2.353 180.015 177.584 0.131 0.000 1.163 69 A CA 2.883 54.974 52.037 0.090 0.000 0.646 69 A CB -0.783 18.256 19.000 0.066 0.000 0.806 69 A HN -0.322 7.761 8.150 0.057 0.101 0.448 70 L N -2.777 118.507 121.223 0.102 0.000 2.005 70 L HA -0.413 4.008 4.340 0.133 0.000 0.207 70 L C 2.226 179.204 176.870 0.179 0.000 1.072 70 L CA 2.699 57.615 54.840 0.127 0.000 0.744 70 L CB -0.665 41.437 42.059 0.072 0.000 0.895 70 L HN -0.517 7.635 8.230 0.074 0.122 0.433 71 T N -0.605 114.020 114.554 0.118 0.000 2.788 71 T HA -0.356 4.054 4.350 0.100 0.000 0.268 71 T C 2.383 177.148 174.700 0.108 0.000 1.044 71 T CA 4.091 66.251 62.100 0.100 0.000 1.139 71 T CB -0.003 68.904 68.868 0.065 0.000 0.867 71 T HN -0.802 7.493 8.240 0.091 0.000 0.454 72 V N 0.957 120.942 119.914 0.118 0.000 2.548 72 V HA -0.439 3.723 4.120 0.071 0.000 0.249 72 V C 1.168 177.345 176.094 0.137 0.000 1.055 72 V CA 3.564 65.927 62.300 0.105 0.000 1.065 72 V CB -0.264 31.617 31.823 0.096 0.000 0.681 72 V HN -0.456 7.793 8.190 0.117 0.011 0.462 73 F N 0.592 120.572 119.950 0.050 0.000 2.192 73 F HA -0.363 4.198 4.527 0.056 0.000 0.301 73 F C 0.980 176.821 175.800 0.067 0.000 1.079 73 F CA 3.556 61.594 58.000 0.063 0.000 1.303 73 F CB -0.104 38.946 39.000 0.082 0.000 1.024 73 F HN 0.021 8.301 8.300 0.320 0.211 0.494 74 L N -1.195 120.022 121.223 -0.010 0.000 2.005 74 L HA -0.370 3.856 4.340 -0.190 0.000 0.207 74 L C 1.723 178.519 176.870 -0.123 0.000 1.072 74 L CA 3.664 58.448 54.840 -0.095 0.000 0.744 74 L CB -0.182 41.890 42.059 0.022 0.000 0.895 74 L HN -0.823 7.461 8.230 0.139 0.029 0.433 75 L N -3.514 117.676 121.223 -0.055 0.000 2.156 75 L HA -0.316 3.997 4.340 -0.045 0.000 0.208 75 L C 2.385 179.219 176.870 -0.061 0.000 1.095 75 L CA 2.491 57.305 54.840 -0.043 0.000 0.770 75 L CB -0.591 41.464 42.059 -0.007 0.000 0.914 75 L HN -0.935 7.287 8.230 -0.013 0.000 0.439 76 L N -0.419 120.762 121.223 -0.071 0.000 1.976 76 L HA -0.314 4.015 4.340 -0.018 0.000 0.209 76 L C 2.115 178.917 176.870 -0.113 0.000 1.071 76 L CA 3.096 57.902 54.840 -0.056 0.000 0.746 76 L CB -0.683 41.378 42.059 0.004 0.000 0.890 76 L HN 0.350 8.545 8.230 -0.058 0.000 0.432 77 I N -3.569 116.826 120.570 -0.292 0.000 2.361 77 I HA -0.416 3.658 4.170 -0.160 0.000 0.251 77 I C 2.152 178.170 176.117 -0.165 0.000 1.133 77 I CA 3.108 64.230 61.300 -0.297 0.000 1.413 77 I CB 0.105 37.713 38.000 -0.653 0.000 1.073 77 I HN 0.057 7.890 8.210 -0.448 0.108 0.424 78 S N -0.445 115.163 115.700 -0.152 0.000 2.496 78 S HA -0.143 4.271 4.470 -0.094 0.000 0.224 78 S C 1.729 176.296 174.600 -0.055 0.000 0.996 78 S CA 2.255 60.399 58.200 -0.092 0.000 0.927 78 S CB -0.238 62.916 63.200 -0.076 0.000 0.774 78 S HN -0.444 7.650 8.310 -0.184 0.105 0.524 79 K N 0.621 120.996 120.400 -0.041 0.000 2.432 79 K HA -0.122 4.191 4.320 -0.012 0.000 0.196 79 K C 0.914 177.522 176.600 0.013 0.000 1.038 79 K CA 1.489 57.770 56.287 -0.011 0.000 0.986 79 K CB -0.123 32.375 32.500 -0.002 0.000 0.782 79 K HN -0.444 7.603 8.250 -0.058 0.168 0.485 80 I N -5.341 115.242 120.570 0.023 0.000 2.423 80 I HA -0.273 3.991 4.170 0.157 0.000 0.254 80 I C 0.049 176.186 176.117 0.034 0.000 1.151 80 I CA 1.315 62.670 61.300 0.092 0.000 1.421 80 I CB 0.446 38.521 38.000 0.125 0.000 1.079 80 I HN -0.827 7.209 8.210 -0.005 0.171 0.431 81 V N -3.223 116.677 119.914 -0.023 0.000 5.673 81 V HA -0.305 3.794 4.120 -0.036 0.000 0.301 81 V C -2.322 173.727 176.094 -0.076 0.000 0.635 81 V CA 0.109 62.389 62.300 -0.032 0.000 1.074 81 V CB -1.645 30.180 31.823 0.002 0.000 1.240 81 V HN -0.625 7.506 8.190 -0.031 0.040 0.467 82 P HA 0.287 4.560 4.420 -0.246 0.000 0.273 82 P C -1.790 175.455 177.300 -0.092 0.000 1.250 82 P CA -1.350 61.653 63.100 -0.161 0.000 0.793 82 P CB 0.152 31.758 31.700 -0.157 0.000 1.011 83 P HA -0.040 4.360 4.420 -0.033 0.000 0.215 83 P C -0.057 177.221 177.300 -0.036 0.000 1.157 83 P CA 1.739 64.812 63.100 -0.046 0.000 0.859 83 P CB 0.368 32.045 31.700 -0.038 0.000 0.786 84 T N -3.154 111.375 114.554 -0.041 0.000 3.209 84 T HA 0.066 4.402 4.350 -0.024 0.000 0.295 84 T C -1.008 173.672 174.700 -0.033 0.000 0.977 84 T CA -0.812 61.270 62.100 -0.029 0.000 0.922 84 T CB -0.443 68.413 68.868 -0.020 0.000 1.152 84 T HN -0.335 7.873 8.240 -0.052 0.000 0.527 85 S N -1.288 114.383 115.700 -0.048 0.000 3.581 85 S HA -0.379 4.052 4.470 -0.066 0.000 0.354 85 S C 0.013 174.591 174.600 -0.036 0.000 1.059 85 S CA 0.933 59.105 58.200 -0.048 0.000 1.060 85 S CB -0.722 62.457 63.200 -0.035 0.000 0.908 85 S HN -0.142 8.131 8.310 -0.061 0.000 0.475 86 L N -1.304 119.897 121.223 -0.037 0.000 2.456 86 L HA -0.120 4.212 4.340 -0.014 0.000 0.224 86 L C -0.591 176.267 176.870 -0.019 0.000 1.148 86 L CA 1.732 56.559 54.840 -0.022 0.000 0.825 86 L CB -0.348 41.701 42.059 -0.018 0.000 0.937 86 L HN -0.060 8.129 8.230 -0.046 0.014 0.450 87 D N -3.734 116.646 120.400 -0.033 0.000 2.395 87 D HA 0.035 4.667 4.640 -0.013 0.000 0.226 87 D C 0.697 176.988 176.300 -0.014 0.000 1.146 87 D CA -0.074 53.911 54.000 -0.026 0.000 0.830 87 D CB -0.243 40.528 40.800 -0.048 0.000 0.958 87 D HN 0.043 8.316 8.370 -0.050 0.067 0.501 88 V N 2.939 122.847 119.914 -0.010 0.000 2.244 88 V HA -0.242 3.875 4.120 -0.005 0.000 0.244 88 V C -0.889 175.217 176.094 0.020 0.000 1.042 88 V CA 5.436 67.736 62.300 0.000 0.000 1.006 88 V CB -1.934 29.888 31.823 -0.001 0.000 0.641 88 V HN -0.614 7.464 8.190 -0.013 0.104 0.446 89 P HA -0.069 4.374 4.420 0.039 0.000 0.226 89 P C 1.509 178.838 177.300 0.047 0.000 1.153 89 P CA 2.482 65.603 63.100 0.034 0.000 0.777 89 P CB -0.613 31.103 31.700 0.027 0.000 0.794 90 L N -3.055 118.191 121.223 0.038 0.000 2.023 90 L HA -0.136 4.230 4.340 0.043 0.000 0.205 90 L C 2.135 179.056 176.870 0.086 0.000 1.073 90 L CA 2.361 57.227 54.840 0.043 0.000 0.745 90 L CB -1.155 40.912 42.059 0.014 0.000 0.900 90 L HN -0.276 7.832 8.230 0.025 0.137 0.435 91 V N -1.470 118.494 119.914 0.083 0.000 2.346 91 V HA -0.391 3.856 4.120 0.213 0.000 0.244 91 V C 2.124 178.332 176.094 0.191 0.000 1.037 91 V CA 3.089 65.480 62.300 0.151 0.000 1.029 91 V CB -0.724 31.144 31.823 0.075 0.000 0.663 91 V HN -0.315 7.904 8.190 0.048 0.000 0.454 92 G N -1.895 106.972 108.800 0.111 0.000 2.469 92 G HA2 -0.414 3.601 3.960 0.092 0.000 0.219 92 G HA3 -0.414 3.635 3.960 0.068 -0.048 0.219 92 G C 0.540 175.508 174.900 0.115 0.000 1.150 92 G CA 2.280 47.438 45.100 0.096 0.000 0.763 92 G HN 0.161 8.497 8.290 0.077 0.000 0.561 93 K N 0.367 120.842 120.400 0.126 0.000 2.288 93 K HA -0.229 4.153 4.320 0.103 0.000 0.201 93 K C 1.464 178.179 176.600 0.191 0.000 1.048 93 K CA 1.861 58.226 56.287 0.130 0.000 0.956 93 K CB 0.012 32.576 32.500 0.107 0.000 0.746 93 K HN -0.710 7.601 8.250 0.117 0.010 0.461 94 Y N 0.572 120.936 120.300 0.105 0.000 2.314 94 Y HA -0.278 4.362 4.550 0.150 0.000 0.293 94 Y C 1.041 177.058 175.900 0.196 0.000 1.129 94 Y CA 2.159 60.348 58.100 0.149 0.000 1.201 94 Y CB 0.187 38.729 38.460 0.138 0.000 0.999 94 Y HN -0.505 7.797 8.280 0.311 0.165 0.541 95 L N -2.231 119.026 121.223 0.057 0.000 2.189 95 L HA -0.477 3.807 4.340 -0.094 0.000 0.214 95 L C 2.547 179.383 176.870 -0.057 0.000 1.097 95 L CA 3.040 57.866 54.840 -0.024 0.000 0.764 95 L CB -0.887 41.215 42.059 0.070 0.000 0.900 95 L HN -0.091 8.255 8.230 0.193 0.000 0.436 96 M N -2.501 117.103 119.600 0.006 0.000 2.132 96 M HA -0.325 4.155 4.480 0.001 0.000 0.263 96 M C 2.200 178.506 176.300 0.010 0.000 1.065 96 M CA 3.239 58.551 55.300 0.022 0.000 1.122 96 M CB -0.562 32.078 32.600 0.067 0.000 1.365 96 M HN -0.784 7.506 8.290 0.051 0.031 0.411 97 F N -0.001 119.879 119.950 -0.118 0.000 2.118 97 F HA -0.263 4.240 4.527 -0.040 0.000 0.293 97 F C 2.377 178.064 175.800 -0.189 0.000 1.102 97 F CA 3.656 61.596 58.000 -0.099 0.000 1.247 97 F CB 0.377 39.376 39.000 -0.001 0.000 1.017 97 F HN -0.685 7.619 8.300 0.149 0.086 0.475 98 T N 1.365 115.759 114.554 -0.266 0.000 2.822 98 T HA -0.405 3.874 4.350 -0.119 0.000 0.270 98 T C 1.672 176.269 174.700 -0.172 0.000 1.064 98 T CA 3.823 65.723 62.100 -0.333 0.000 1.131 98 T CB -0.396 68.041 68.868 -0.718 0.000 0.858 98 T HN 0.588 8.525 8.240 -0.505 0.000 0.483 99 M N -1.148 118.359 119.600 -0.155 0.000 2.229 99 M HA -0.246 4.197 4.480 -0.061 0.000 0.264 99 M C 1.305 177.543 176.300 -0.104 0.000 1.063 99 M CA 2.616 57.861 55.300 -0.092 0.000 1.114 99 M CB -0.597 31.964 32.600 -0.065 0.000 1.387 99 M HN -0.516 7.642 8.290 -0.170 0.030 0.420 100 V N -1.856 117.946 119.914 -0.188 0.000 2.591 100 V HA -0.162 3.877 4.120 -0.134 0.000 0.249 100 V C 1.742 177.757 176.094 -0.130 0.000 1.053 100 V CA 3.318 65.493 62.300 -0.208 0.000 1.068 100 V CB -0.763 30.837 31.823 -0.372 0.000 0.689 100 V HN -0.031 7.861 8.190 -0.247 0.150 0.462 101 L N -0.852 120.297 121.223 -0.124 0.000 2.156 101 L HA -0.025 4.434 4.340 0.198 0.000 0.208 101 L C 1.657 178.624 176.870 0.162 0.000 1.095 101 L CA 3.325 58.226 54.840 0.100 0.000 0.770 101 L CB -0.795 41.349 42.059 0.142 0.000 0.914 101 L HN -0.605 7.401 8.230 -0.208 0.099 0.439 102 V N -4.951 114.996 119.914 0.056 0.000 2.488 102 V HA -0.293 3.869 4.120 0.070 0.000 0.246 102 V C 1.778 177.869 176.094 -0.006 0.000 1.046 102 V CA 3.323 65.645 62.300 0.037 0.000 1.053 102 V CB -1.023 30.809 31.823 0.015 0.000 0.679 102 V HN -0.294 7.897 8.190 0.003 0.000 0.458 103 T N 3.597 118.147 114.554 -0.008 0.000 2.857 103 T HA -0.262 4.069 4.350 -0.031 0.000 0.266 103 T C 1.358 176.044 174.700 -0.022 0.000 1.048 103 T CA 4.678 66.766 62.100 -0.020 0.000 1.139 103 T CB -0.283 68.573 68.868 -0.019 0.000 0.874 103 T HN -0.574 7.660 8.240 -0.009 0.000 0.455 104 F N 1.669 121.511 119.950 -0.181 0.000 2.234 104 F HA -0.136 4.247 4.527 -0.240 0.000 0.299 104 F C 1.117 176.666 175.800 -0.418 0.000 1.087 104 F CA 1.814 59.659 58.000 -0.258 0.000 1.340 104 F CB 0.037 38.907 39.000 -0.217 0.000 1.031 104 F HN -0.287 8.083 8.300 0.117 0.000 0.500 105 S N -0.113 115.237 115.700 -0.583 0.000 2.387 105 S HA -0.260 3.253 4.470 -1.594 0.000 0.226 105 S C 2.032 176.307 174.600 -0.542 0.000 1.026 105 S CA 3.297 60.946 58.200 -0.918 0.000 0.972 105 S CB -0.316 62.555 63.200 -0.547 0.000 0.814 105 S HN -0.672 7.471 8.310 -0.244 0.020 0.477 106 I N 1.290 121.702 120.570 -0.263 0.000 2.193 106 I HA -0.329 3.843 4.170 0.004 0.000 0.240 106 I C 2.091 178.132 176.117 -0.126 0.000 1.084 106 I CA 3.480 64.719 61.300 -0.101 0.000 1.365 106 I CB 0.177 38.148 38.000 -0.048 0.000 1.064 106 I HN -0.697 7.297 8.210 -0.216 0.087 0.410 107 V N 0.833 120.641 119.914 -0.176 0.000 2.380 107 V HA -0.462 3.593 4.120 -0.107 0.000 0.251 107 V C 1.734 177.688 176.094 -0.233 0.000 1.063 107 V CA 4.132 66.334 62.300 -0.164 0.000 1.055 107 V CB -0.678 31.067 31.823 -0.130 0.000 0.657 107 V HN -0.070 8.016 8.190 -0.175 0.000 0.455 108 T N 2.356 116.661 114.554 -0.415 0.000 2.778 108 T HA -0.406 3.662 4.350 -0.470 0.000 0.269 108 T C 1.866 176.446 174.700 -0.199 0.000 1.050 108 T CA 4.853 66.677 62.100 -0.461 0.000 1.137 108 T CB -0.640 67.769 68.868 -0.766 0.000 0.860 108 T HN -0.441 7.460 8.240 -0.538 0.017 0.468 109 S N 2.321 118.000 115.700 -0.035 0.000 2.402 109 S HA -0.411 4.196 4.470 0.228 0.000 0.233 109 S C 1.207 175.795 174.600 -0.019 0.000 1.030 109 S CA 3.558 61.811 58.200 0.088 0.000 1.003 109 S CB -0.262 62.982 63.200 0.073 0.000 0.813 109 S HN -0.236 7.898 8.310 -0.056 0.142 0.477 110 V N 2.245 122.125 119.914 -0.058 0.000 2.453 110 V HA -0.470 3.629 4.120 -0.035 0.000 0.252 110 V C 1.249 177.317 176.094 -0.043 0.000 1.068 110 V CA 3.677 65.945 62.300 -0.052 0.000 1.070 110 V CB 0.056 31.838 31.823 -0.069 0.000 0.664 110 V HN -0.038 7.956 8.190 -0.083 0.146 0.461 111 C N -1.410 117.853 119.300 -0.063 0.000 2.432 111 C HA -0.335 4.101 4.460 -0.040 0.000 0.277 111 C C 2.052 177.031 174.990 -0.019 0.000 1.249 111 C CA 4.808 63.798 59.018 -0.047 0.000 1.725 111 C CB -1.260 26.440 27.740 -0.066 0.000 2.028 111 C HN 0.175 8.207 8.230 -0.093 0.143 0.477 112 V N 0.044 119.949 119.914 -0.016 0.000 2.453 112 V HA -0.413 3.702 4.120 -0.007 0.000 0.247 112 V C 1.868 177.986 176.094 0.040 0.000 1.048 112 V CA 4.157 66.453 62.300 -0.007 0.000 1.049 112 V CB 0.241 32.043 31.823 -0.036 0.000 0.672 112 V HN -0.849 7.251 8.190 -0.019 0.079 0.457 113 L N -1.740 119.506 121.223 0.039 0.000 2.141 113 L HA -0.374 4.084 4.340 0.197 0.000 0.209 113 L C 1.776 178.689 176.870 0.072 0.000 1.094 113 L CA 2.967 57.861 54.840 0.090 0.000 0.763 113 L CB -0.813 41.267 42.059 0.036 0.000 0.908 113 L HN 0.576 8.810 8.230 0.006 0.000 0.437 114 N N -0.802 117.918 118.700 0.033 0.000 2.205 114 N HA -0.305 4.676 4.740 0.006 -0.238 0.186 114 N C 1.422 176.952 175.510 0.034 0.000 1.015 114 N CA 3.531 56.592 53.050 0.018 0.000 0.862 114 N CB 0.424 38.913 38.487 0.003 0.000 0.986 114 N HN 0.050 8.321 8.380 0.018 0.120 0.429 115 V N -2.645 117.307 119.914 0.064 0.000 3.431 115 V HA -0.114 4.040 4.120 0.057 0.000 0.253 115 V C 1.125 177.304 176.094 0.142 0.000 1.184 115 V CA 0.415 62.763 62.300 0.080 0.000 1.104 115 V CB 0.331 32.201 31.823 0.078 0.000 0.799 115 V HN -0.777 7.334 8.190 0.066 0.119 0.462 116 H N 0.940 120.033 119.070 0.037 0.000 2.253 116 H HA -0.241 4.516 4.556 0.073 -0.158 0.296 116 H C 0.374 175.787 175.328 0.142 0.000 1.067 116 H CA 2.524 58.613 56.048 0.069 0.000 1.245 116 H CB 0.779 30.565 29.762 0.041 0.000 1.364 116 H HN -0.133 8.082 8.280 0.207 0.189 0.494 117 H N -2.753 116.253 119.070 -0.107 0.000 3.681 117 H HA 0.094 4.593 4.556 -0.095 0.000 0.204 117 H C -1.613 173.648 175.328 -0.112 0.000 1.268 117 H CA 0.175 56.118 56.048 -0.175 0.000 1.259 117 H CB 0.762 30.311 29.762 -0.354 0.000 2.725 117 H HN -0.510 7.829 8.280 0.098 0.000 0.526 118 R N 0.458 120.921 120.500 -0.062 0.000 2.921 118 R HA 0.222 4.524 4.340 -0.063 0.000 0.269 118 R C -1.441 174.830 176.300 -0.048 0.000 1.696 118 R CA -0.296 55.775 56.100 -0.048 0.000 1.161 118 R CB 1.780 32.074 30.300 -0.011 0.000 1.337 118 R HN -0.527 7.718 8.270 -0.042 0.000 0.496 119 S N 0.863 116.520 115.700 -0.071 0.000 3.681 119 S HA -0.245 4.192 4.470 -0.057 0.000 0.473 119 S C -2.169 172.409 174.600 -0.037 0.000 0.830 119 S CA -0.738 57.433 58.200 -0.050 0.000 1.355 119 S CB 0.440 63.623 63.200 -0.030 0.000 0.892 119 S HN 0.386 8.635 8.310 -0.102 0.000 0.649 120 P HA 0.141 4.772 4.420 -0.007 -0.215 0.271 120 P C -0.106 177.194 177.300 0.000 0.000 1.233 120 P CA -0.044 63.041 63.100 -0.024 0.000 0.764 120 P CB 0.893 32.566 31.700 -0.045 0.000 0.825 121 T N 5.587 120.157 114.554 0.027 0.000 3.037 121 T HA 0.119 4.490 4.350 0.034 0.000 0.252 121 T C -0.398 174.345 174.700 0.071 0.000 1.073 121 T CA -0.371 61.759 62.100 0.050 0.000 1.091 121 T CB 0.795 69.703 68.868 0.067 0.000 0.935 121 T HN 0.491 8.751 8.240 0.032 0.000 0.488 122 T N 0.707 115.306 114.554 0.074 0.000 1.803 122 T HA -0.250 4.142 4.350 0.071 0.000 0.613 122 T C -1.011 173.752 174.700 0.106 0.000 0.923 122 T CA 1.327 63.470 62.100 0.071 0.000 3.257 122 T CB -0.851 68.036 68.868 0.032 0.000 1.901 122 T HN -0.031 8.249 8.240 0.066 0.000 0.423 123 H N 4.313 123.397 119.070 0.023 0.000 2.602 123 H HA 0.239 4.808 4.556 0.022 0.000 0.222 123 H C -0.294 175.052 175.328 0.029 0.000 0.886 123 H CA 0.451 56.514 56.048 0.026 0.000 1.008 123 H CB 1.558 31.338 29.762 0.029 0.000 1.380 123 H HN 0.066 8.448 8.280 0.170 0.000 0.417 124 T N -0.313 114.334 114.554 0.155 0.000 2.932 124 T HA 0.360 4.759 4.350 0.081 0.000 0.289 124 T C -1.934 172.809 174.700 0.071 0.000 1.039 124 T CA -3.060 59.102 62.100 0.103 0.000 1.024 124 T CB 0.965 69.903 68.868 0.117 0.000 1.090 124 T HN -0.592 7.750 8.240 0.169 0.000 0.496 125 P HA -0.100 4.343 4.420 0.039 0.000 0.288 125 P C -0.488 176.847 177.300 0.059 0.000 1.291 125 P CA -0.324 62.805 63.100 0.048 0.000 0.766 125 P CB 0.383 32.107 31.700 0.040 0.000 1.242 126 R N -2.740 117.791 120.500 0.051 0.000 3.752 126 R HA -0.285 4.083 4.340 0.046 0.000 0.536 126 R C -0.590 175.749 176.300 0.065 0.000 0.241 126 R CA 0.941 57.075 56.100 0.057 0.000 1.666 126 R CB -0.209 30.132 30.300 0.069 0.000 1.026 126 R HN 0.177 8.472 8.270 0.042 0.000 0.556 127 G N -3.112 105.729 108.800 0.068 0.000 2.795 127 G HA2 0.073 4.088 3.960 0.092 0.000 0.127 127 G HA3 0.073 4.076 3.960 0.072 0.000 0.127 127 G C -0.308 174.643 174.900 0.085 0.000 1.203 127 G CA 0.010 45.158 45.100 0.080 0.000 1.145 127 G HN -0.157 8.170 8.290 0.061 0.000 0.580 128 G N 2.382 111.236 108.800 0.089 0.000 3.548 128 G HA2 -0.277 3.732 3.960 0.082 0.000 0.224 128 G HA3 -0.277 3.722 3.960 0.065 0.000 0.224 128 G C 0.038 175.016 174.900 0.130 0.000 1.351 128 G CA 0.352 45.505 45.100 0.088 0.000 0.905 128 G HN 0.239 8.582 8.290 0.088 0.000 0.561 129 G N 0.696 109.570 108.800 0.122 0.000 3.252 129 G HA2 0.324 4.418 3.960 0.222 0.000 0.181 129 G HA3 0.324 4.303 3.960 0.031 0.000 0.181 129 G C -1.183 173.771 174.900 0.091 0.000 1.187 129 G CA -0.177 44.989 45.100 0.110 0.000 0.886 129 G HN -0.455 7.819 8.290 0.104 0.079 0.615 130 G N -1.644 107.097 108.800 -0.099 0.000 3.575 130 G HA2 0.273 4.265 3.960 0.054 0.000 0.273 130 G HA3 0.273 4.125 3.960 -0.180 0.000 0.273 130 G C -0.679 174.233 174.900 0.020 0.000 1.053 130 G CA -0.181 44.887 45.100 -0.053 0.000 0.803 130 G HN 0.143 8.292 8.290 -0.234 0.000 0.528 131 Y N 0.349 120.632 120.300 -0.027 0.000 2.395 131 Y HA -0.278 4.294 4.550 0.037 0.000 0.293 131 Y C 1.422 177.350 175.900 0.046 0.000 1.123 131 Y CA 1.839 59.952 58.100 0.022 0.000 1.227 131 Y CB 0.645 39.119 38.460 0.023 0.000 1.012 131 Y HN -0.246 8.079 8.280 0.194 0.072 0.552 132 V N -2.068 117.953 119.914 0.177 0.000 2.407 132 V HA -0.401 3.817 4.120 0.162 0.000 0.248 132 V C 1.377 177.511 176.094 0.067 0.000 1.055 132 V CA 3.200 65.577 62.300 0.129 0.000 1.049 132 V CB -1.149 30.743 31.823 0.115 0.000 0.662 132 V HN -0.262 8.007 8.190 0.178 0.027 0.455 133 A N -0.953 121.889 122.820 0.037 0.000 2.019 133 A HA -0.208 4.132 4.320 0.033 0.000 0.219 133 A C 1.402 178.972 177.584 -0.023 0.000 1.164 133 A CA 2.532 54.577 52.037 0.012 0.000 0.644 133 A CB -0.396 18.606 19.000 0.003 0.000 0.805 133 A HN -0.260 7.903 8.150 0.044 0.013 0.449 134 M N -2.596 116.954 119.600 -0.084 0.000 2.195 134 M HA -0.401 4.005 4.480 -0.125 0.000 0.260 134 M C 2.161 178.452 176.300 -0.015 0.000 1.066 134 M CA 2.337 57.568 55.300 -0.115 0.000 1.089 134 M CB -1.302 31.109 32.600 -0.315 0.000 1.377 134 M HN -0.443 7.625 8.290 -0.104 0.160 0.411 135 V N -0.613 119.310 119.914 0.015 0.000 2.233 135 V HA -0.454 3.698 4.120 0.054 0.000 0.247 135 V C 1.656 177.787 176.094 0.062 0.000 1.050 135 V CA 3.722 66.053 62.300 0.052 0.000 1.010 135 V CB -0.423 31.443 31.823 0.072 0.000 0.637 135 V HN -0.540 7.526 8.190 0.013 0.132 0.444 136 I N -2.919 117.684 120.570 0.055 0.000 2.353 136 I HA -0.342 3.865 4.170 0.063 0.000 0.248 136 I C 2.249 178.410 176.117 0.073 0.000 1.119 136 I CA 2.670 64.003 61.300 0.054 0.000 1.417 136 I CB -0.228 37.782 38.000 0.017 0.000 1.078 136 I HN -0.848 7.391 8.210 0.048 0.000 0.421 137 D N 0.673 121.105 120.400 0.053 0.000 2.218 137 D HA -0.282 4.433 4.640 0.127 0.000 0.204 137 D C 1.765 178.122 176.300 0.096 0.000 0.976 137 D CA 2.788 56.824 54.000 0.060 0.000 0.853 137 D CB -0.321 40.450 40.800 -0.048 0.000 0.939 137 D HN 0.303 8.688 8.370 0.025 0.000 0.481 138 R N -0.851 119.703 120.500 0.090 0.000 2.139 138 R HA -0.289 4.131 4.340 0.133 0.000 0.243 138 R C 2.546 178.979 176.300 0.221 0.000 1.145 138 R CA 3.107 59.283 56.100 0.127 0.000 0.976 138 R CB -0.288 30.061 30.300 0.083 0.000 0.866 138 R HN -0.103 8.091 8.270 0.068 0.117 0.449 139 L N -1.510 119.832 121.223 0.199 0.000 1.994 139 L HA -0.330 4.192 4.340 0.304 0.000 0.208 139 L C 1.969 178.929 176.870 0.150 0.000 1.071 139 L CA 3.066 58.008 54.840 0.171 0.000 0.745 139 L CB -0.050 42.005 42.059 -0.007 0.000 0.892 139 L HN -0.438 7.739 8.230 0.147 0.141 0.431 140 F N -1.980 118.065 119.950 0.158 0.000 2.163 140 F HA -0.283 4.370 4.527 0.210 0.000 0.297 140 F C 2.161 178.104 175.800 0.239 0.000 1.094 140 F CA 3.527 61.637 58.000 0.184 0.000 1.290 140 F CB -0.045 39.024 39.000 0.116 0.000 1.017 140 F HN -0.846 7.622 8.300 0.279 0.000 0.483 141 L N -1.123 120.309 121.223 0.348 0.000 2.129 141 L HA -0.506 4.030 4.340 0.327 0.000 0.212 141 L C 1.551 178.660 176.870 0.399 0.000 1.087 141 L CA 3.886 58.907 54.840 0.302 0.000 0.757 141 L CB -0.371 41.766 42.059 0.129 0.000 0.896 141 L HN 0.535 8.933 8.230 0.279 0.000 0.434 142 W N -1.339 120.075 121.300 0.190 0.000 2.318 142 W HA -0.357 4.378 4.660 0.127 0.000 0.313 142 W C 2.421 179.032 176.519 0.152 0.000 1.221 142 W CA 3.502 60.923 57.345 0.127 0.000 1.266 142 W CB -0.324 29.162 29.460 0.042 0.000 1.150 142 W HN -0.369 8.065 8.180 0.459 0.022 0.496 143 I N -2.767 118.082 120.570 0.466 0.000 2.500 143 I HA -0.386 3.962 4.170 0.296 0.000 0.252 143 I C 2.045 178.459 176.117 0.495 0.000 1.142 143 I CA 1.153 62.682 61.300 0.382 0.000 1.451 143 I CB -1.210 36.963 38.000 0.289 0.000 1.093 143 I HN -0.634 7.767 8.210 0.461 0.086 0.430 144 F N 2.137 122.317 119.950 0.384 0.000 2.046 144 F HA -0.392 4.400 4.527 0.440 0.000 0.297 144 F C 1.537 177.497 175.800 0.267 0.000 1.123 144 F CA 3.147 61.351 58.000 0.340 0.000 1.199 144 F CB -0.244 38.857 39.000 0.168 0.000 0.972 144 F HN -0.338 8.266 8.300 0.653 0.088 0.474 145 V N -4.906 114.988 119.914 -0.033 0.000 2.453 145 V HA -0.504 3.320 4.120 -0.493 0.000 0.252 145 V C 1.511 177.652 176.094 0.079 0.000 1.068 145 V CA 3.316 65.528 62.300 -0.146 0.000 1.070 145 V CB -0.726 31.113 31.823 0.027 0.000 0.664 145 V HN -0.273 8.049 8.190 0.220 0.000 0.461 146 F N 0.465 120.466 119.950 0.085 0.000 2.216 146 F HA -0.272 4.335 4.527 0.133 0.000 0.300 146 F C 1.321 177.220 175.800 0.166 0.000 1.085 146 F CA 3.054 61.136 58.000 0.137 0.000 1.326 146 F CB 0.037 39.134 39.000 0.161 0.000 1.027 146 F HN -0.769 7.687 8.300 0.442 0.110 0.497 147 V N -0.690 119.362 119.914 0.230 0.000 2.427 147 V HA -0.516 3.753 4.120 0.250 0.000 0.248 147 V C 1.457 177.686 176.094 0.225 0.000 1.051 147 V CA 4.513 66.960 62.300 0.245 0.000 1.048 147 V CB -0.510 31.491 31.823 0.298 0.000 0.666 147 V HN -0.315 7.901 8.190 0.269 0.135 0.456 148 C N -1.410 117.914 119.300 0.041 0.000 2.413 148 C HA -0.401 4.104 4.460 0.075 0.000 0.277 148 C C 1.465 176.466 174.990 0.018 0.000 1.228 148 C CA 5.584 64.603 59.018 0.001 0.000 1.731 148 C CB -0.544 27.105 27.740 -0.152 0.000 2.042 148 C HN -0.737 7.364 8.230 -0.065 0.090 0.468 149 V N -1.372 118.525 119.914 -0.029 0.000 2.548 149 V HA -0.422 3.657 4.120 -0.067 0.000 0.249 149 V C 1.380 177.411 176.094 -0.105 0.000 1.055 149 V CA 3.615 65.870 62.300 -0.075 0.000 1.065 149 V CB -0.670 31.094 31.823 -0.099 0.000 0.681 149 V HN -0.742 7.427 8.190 -0.036 0.000 0.462 150 F N 1.986 121.779 119.950 -0.263 0.000 2.065 150 F HA -0.433 3.881 4.527 -0.355 0.000 0.298 150 F C 1.618 177.313 175.800 -0.176 0.000 1.112 150 F CA 4.092 61.930 58.000 -0.270 0.000 1.212 150 F CB -0.087 38.784 39.000 -0.215 0.000 0.975 150 F HN 0.300 8.430 8.300 0.008 0.175 0.476 151 G N -5.120 103.696 108.800 0.027 0.000 2.572 151 G HA2 -0.202 3.551 3.960 -0.345 0.000 0.216 151 G HA3 -0.202 3.794 3.960 0.060 0.000 0.216 151 G C 0.945 175.753 174.900 -0.153 0.000 1.133 151 G CA 1.658 46.689 45.100 -0.116 0.000 0.791 151 G HN -0.154 8.292 8.290 0.259 0.000 0.538 152 T N 4.238 118.727 114.554 -0.108 0.000 2.732 152 T HA -0.241 4.024 4.350 -0.142 0.000 0.261 152 T C 1.428 176.065 174.700 -0.104 0.000 1.040 152 T CA 5.155 67.184 62.100 -0.117 0.000 1.145 152 T CB 0.020 68.833 68.868 -0.092 0.000 0.866 152 T HN -0.753 7.292 8.240 -0.065 0.156 0.427 153 I N 0.110 120.612 120.570 -0.113 0.000 2.617 153 I HA -0.321 3.926 4.170 0.129 0.000 0.256 153 I C 1.617 177.648 176.117 -0.143 0.000 1.167 153 I CA 3.044 64.319 61.300 -0.041 0.000 1.469 153 I CB -0.262 37.697 38.000 -0.068 0.000 1.098 153 I HN 0.477 8.493 8.210 -0.147 0.106 0.436 154 G N 0.066 108.677 108.800 -0.315 0.000 2.446 154 G HA2 -0.363 3.349 3.960 -0.414 0.000 0.217 154 G HA3 -0.363 3.322 3.960 -0.558 -0.060 0.217 154 G C 1.353 176.090 174.900 -0.271 0.000 1.168 154 G CA 2.182 47.040 45.100 -0.403 0.000 0.771 154 G HN -0.250 7.799 8.290 -0.365 0.021 0.551 155 M N -0.405 119.071 119.600 -0.206 0.000 2.254 155 M HA -0.053 4.561 4.480 -0.158 -0.229 0.265 155 M C 2.267 178.536 176.300 -0.051 0.000 1.066 155 M CA 1.796 57.011 55.300 -0.141 0.000 1.123 155 M CB -0.604 31.904 32.600 -0.153 0.000 1.388 155 M HN -0.791 7.367 8.290 -0.221 0.000 0.425 156 F N 0.429 120.272 119.950 -0.179 0.000 2.407 156 F HA -0.148 4.314 4.527 -0.107 0.000 0.299 156 F C 0.937 176.654 175.800 -0.139 0.000 1.097 156 F CA 1.774 59.694 58.000 -0.134 0.000 1.422 156 F CB 0.066 38.993 39.000 -0.121 0.000 1.067 156 F HN -0.794 7.438 8.300 0.061 0.105 0.539 157 L N -2.969 118.042 121.223 -0.353 0.000 2.240 157 L HA -0.389 3.572 4.340 -0.631 0.000 0.211 157 L C 1.093 177.692 176.870 -0.451 0.000 1.106 157 L CA 1.897 56.456 54.840 -0.468 0.000 0.793 157 L CB -0.628 41.216 42.059 -0.358 0.000 0.927 157 L HN -0.219 7.743 8.230 -0.210 0.141 0.446 158 Q N -1.425 118.163 119.800 -0.353 0.000 1.985 158 Q HA -0.231 3.804 4.340 -0.510 0.000 0.207 158 Q C 0.037 175.867 176.000 -0.283 0.000 0.996 158 Q CA 4.845 60.438 55.803 -0.349 0.000 0.851 158 Q CB -1.826 26.800 28.738 -0.186 0.000 0.921 158 Q HN -0.602 7.367 8.270 -0.276 0.135 0.418 159 P HA -0.144 4.300 4.420 0.040 0.000 0.226 159 P C -0.178 177.072 177.300 -0.082 0.000 1.153 159 P CA 0.953 64.028 63.100 -0.043 0.000 0.777 159 P CB -0.223 31.486 31.700 0.015 0.000 0.794 160 L N -2.230 118.836 121.223 -0.263 0.000 2.968 160 L HA 0.092 4.334 4.340 -0.164 0.000 0.235 160 L C 0.141 176.915 176.870 -0.161 0.000 1.323 160 L CA -1.354 53.322 54.840 -0.274 0.000 1.159 160 L CB -0.910 40.807 42.059 -0.570 0.000 1.523 160 L HN -0.649 7.186 8.230 -0.366 0.175 0.468 161 F N -0.841 119.038 119.950 -0.118 0.000 2.025 161 F HA -0.397 4.076 4.527 -0.089 0.000 0.297 161 F C 1.074 176.837 175.800 -0.062 0.000 1.132 161 F CA 2.519 60.471 58.000 -0.080 0.000 1.191 161 F CB 0.517 39.486 39.000 -0.051 0.000 0.963 161 F HN -0.767 7.487 8.300 0.094 0.102 0.481 162 Q N -5.523 114.395 119.800 0.197 0.000 1.640 162 Q HA -0.097 4.282 4.340 0.066 0.000 0.145 162 Q C -1.500 174.559 176.000 0.099 0.000 0.551 162 Q CA 0.252 56.123 55.803 0.113 0.000 0.876 162 Q CB 1.274 30.088 28.738 0.126 0.000 0.958 162 Q HN 0.082 8.478 8.270 0.209 0.000 0.214 163 N N 0.867 119.629 118.700 0.104 0.000 2.385 163 N HA -0.253 4.531 4.740 0.073 0.000 0.290 163 N C -1.773 173.853 175.510 0.193 0.000 1.440 163 N CA 0.662 53.774 53.050 0.103 0.000 0.633 163 N CB -0.395 38.141 38.487 0.080 0.000 0.927 163 N HN -0.012 8.422 8.380 0.089 0.000 0.496 164 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 164 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 164 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 164 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 164 Y HN 0.000 8.357 8.280 0.128 0.000 0.758