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 2krj_1_A DATA FIRST_RESID 112 DATA SEQUENCE HYITYRINNY TPDMNREDVD YAIRKAFQVW SNVTPLKFSK INTGMADILV DATA SEQUENCE VFARGAHGDD HAFDGKGGIL AHAFGPGSGI GGDAHFDEDE FWTTHSGGTN DATA SEQUENCE LFLTAVHEIG HSLGLGHSSD PKAVMFPTYK YVDINTFRLS ADDIRGIQSL DATA SEQUENCE YG 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 112 H HA 0.000 4.447 4.556 -0.182 0.000 0.296 112 H C 0.000 175.109 175.328 -0.365 0.000 0.993 112 H CA 0.000 55.914 56.048 -0.223 0.000 1.023 112 H CB 0.000 29.718 29.762 -0.073 0.000 1.292 113 Y N 0.772 121.148 120.300 0.126 0.000 2.468 113 Y HA 0.283 4.868 4.550 0.058 0.000 0.342 113 Y C -0.869 175.063 175.900 0.055 0.000 1.021 113 Y CA -0.691 57.445 58.100 0.059 0.000 1.079 113 Y CB 1.901 40.360 38.460 -0.001 0.000 1.226 113 Y HN -0.054 8.374 8.280 0.246 0.000 0.460 114 I N 2.300 122.996 120.570 0.209 0.000 2.603 114 I HA 0.232 4.407 4.170 0.010 0.000 0.300 114 I C -1.069 175.051 176.117 0.005 0.000 1.017 114 I CA -0.944 60.402 61.300 0.077 0.000 1.098 114 I CB 1.991 40.084 38.000 0.155 0.000 1.279 114 I HN 0.113 8.477 8.210 0.257 0.000 0.437 115 T N 3.125 117.556 114.554 -0.206 0.000 2.956 115 T HA 0.222 4.726 4.350 -0.022 -0.168 0.312 115 T C -1.928 172.521 174.700 -0.417 0.000 1.151 115 T CA -0.998 60.999 62.100 -0.171 0.000 1.024 115 T CB 2.275 71.087 68.868 -0.093 0.000 1.140 115 T HN -0.112 7.925 8.240 -0.339 0.000 0.473 116 Y N 2.331 122.542 120.300 -0.148 0.000 2.602 116 Y HA 0.332 4.824 4.550 -0.097 0.000 0.342 116 Y C -1.507 174.340 175.900 -0.088 0.000 1.029 116 Y CA -1.432 56.586 58.100 -0.137 0.000 1.080 116 Y CB 3.862 42.181 38.460 -0.234 0.000 1.284 116 Y HN -0.423 7.923 8.280 0.110 0.000 0.485 117 R N -0.691 119.870 120.500 0.101 0.000 2.603 117 R HA 0.363 4.735 4.340 0.054 0.000 0.280 117 R C -2.432 173.900 176.300 0.053 0.000 1.185 117 R CA -0.477 55.656 56.100 0.054 0.000 1.039 117 R CB 2.788 33.101 30.300 0.022 0.000 1.247 117 R HN 0.403 8.751 8.270 0.131 0.000 0.413 118 I N -1.840 118.759 120.570 0.049 0.000 2.525 118 I HA 0.331 4.527 4.170 0.044 0.000 0.301 118 I C -1.552 174.583 176.117 0.031 0.000 0.992 118 I CA -2.194 59.128 61.300 0.035 0.000 1.162 118 I CB 2.075 40.084 38.000 0.015 0.000 1.332 118 I HN 0.038 8.276 8.210 0.047 0.000 0.458 119 N N 3.466 122.167 118.700 0.003 0.000 2.820 119 N HA 0.059 4.868 4.740 0.115 0.000 0.209 119 N C -2.639 172.890 175.510 0.032 0.000 1.406 119 N CA 0.062 53.147 53.050 0.058 0.000 0.916 119 N CB 1.197 39.754 38.487 0.115 0.000 1.532 119 N HN 0.347 8.725 8.380 -0.002 0.000 0.559 120 N N -0.728 117.790 118.700 -0.304 0.000 2.287 120 N HA 0.136 4.999 4.740 0.205 0.000 0.289 120 N C -2.215 172.820 175.510 -0.791 0.000 1.066 120 N CA -0.444 52.498 53.050 -0.181 0.000 0.841 120 N CB 2.049 40.636 38.487 0.166 0.000 1.599 120 N HN -0.425 7.585 8.380 -0.618 0.000 0.476 121 Y N -0.621 119.456 120.300 -0.370 0.000 2.301 121 Y HA 0.154 4.603 4.550 -0.168 0.000 0.325 121 Y C -0.863 174.652 175.900 -0.641 0.000 1.103 121 Y CA -0.484 57.419 58.100 -0.327 0.000 1.182 121 Y CB 0.987 39.383 38.460 -0.106 0.000 1.139 121 Y HN 0.022 8.045 8.280 -0.428 0.000 0.443 122 T N 2.995 117.210 114.554 -0.565 0.000 2.918 122 T HA 0.447 4.421 4.350 -0.628 0.000 0.283 122 T C -1.811 172.771 174.700 -0.197 0.000 1.001 122 T CA -3.685 58.079 62.100 -0.560 0.000 1.041 122 T CB 0.230 68.638 68.868 -0.767 0.000 1.028 122 T HN -0.166 7.832 8.240 -0.402 0.000 0.511 123 P HA 0.005 4.395 4.420 -0.050 0.000 0.282 123 P C -1.002 176.246 177.300 -0.087 0.000 1.286 123 P CA -0.030 63.012 63.100 -0.097 0.000 0.777 123 P CB 0.379 32.013 31.700 -0.110 0.000 1.184 124 D N -5.994 114.372 120.400 -0.057 0.000 2.983 124 D HA -0.335 4.327 4.640 0.037 0.000 0.225 124 D C -1.424 174.935 176.300 0.098 0.000 1.174 124 D CA 1.657 55.659 54.000 0.003 0.000 0.831 124 D CB -0.639 40.077 40.800 -0.141 0.000 1.104 124 D HN 0.212 8.554 8.370 -0.047 0.000 0.421 125 M N -5.214 114.438 119.600 0.088 0.000 2.346 125 M HA 0.091 4.645 4.480 0.123 0.000 0.287 125 M C -1.971 174.399 176.300 0.117 0.000 1.100 125 M CA -0.929 54.449 55.300 0.131 0.000 0.950 125 M CB 3.604 36.331 32.600 0.211 0.000 1.815 125 M HN -0.556 7.722 8.290 0.052 0.043 0.497 126 N N 3.177 121.944 118.700 0.111 0.000 2.492 126 N HA -0.017 4.773 4.740 0.084 0.000 0.260 126 N C 0.795 176.394 175.510 0.149 0.000 1.215 126 N CA 0.155 53.269 53.050 0.107 0.000 0.923 126 N CB 1.396 39.941 38.487 0.095 0.000 1.092 126 N HN 0.390 8.833 8.380 0.105 0.000 0.448 127 R N 3.093 123.680 120.500 0.145 0.000 2.241 127 R HA -0.352 4.206 4.340 0.363 0.000 0.224 127 R C 1.804 178.240 176.300 0.226 0.000 1.101 127 R CA 3.157 59.397 56.100 0.232 0.000 0.995 127 R CB -0.096 30.256 30.300 0.086 0.000 0.870 127 R HN 0.630 8.957 8.270 0.095 0.000 0.463 128 E N -1.418 118.888 120.200 0.178 0.000 2.152 128 E HA -0.229 4.250 4.350 0.215 0.000 0.192 128 E C 1.891 178.646 176.600 0.258 0.000 0.983 128 E CA 2.995 59.522 56.400 0.212 0.000 0.818 128 E CB -0.413 29.399 29.700 0.187 0.000 0.758 128 E HN 0.384 8.777 8.360 0.147 0.056 0.467 129 D N 0.280 120.811 120.400 0.219 0.000 2.097 129 D HA -0.216 4.647 4.640 0.371 0.000 0.197 129 D C 2.365 178.721 176.300 0.093 0.000 0.984 129 D CA 3.661 57.812 54.000 0.251 0.000 0.826 129 D CB -0.155 40.775 40.800 0.216 0.000 0.973 129 D HN -0.503 7.876 8.370 0.188 0.104 0.460 130 V N -0.258 119.691 119.914 0.058 0.000 2.427 130 V HA -0.432 3.531 4.120 -0.261 0.000 0.248 130 V C 0.625 176.650 176.094 -0.116 0.000 1.051 130 V CA 3.257 65.513 62.300 -0.074 0.000 1.048 130 V CB -0.258 31.615 31.823 0.083 0.000 0.666 130 V HN -0.829 7.446 8.190 0.142 0.000 0.456 131 D N 0.578 120.991 120.400 0.021 0.000 2.092 131 D HA -0.336 4.288 4.640 -0.027 0.000 0.193 131 D C 2.149 178.367 176.300 -0.137 0.000 0.994 131 D CA 4.046 58.036 54.000 -0.017 0.000 0.828 131 D CB 0.102 40.935 40.800 0.054 0.000 0.963 131 D HN -0.351 8.093 8.370 0.123 0.000 0.450 132 Y N -1.079 119.158 120.300 -0.106 0.000 2.314 132 Y HA -0.283 4.237 4.550 -0.052 0.000 0.293 132 Y C 1.859 177.399 175.900 -0.600 0.000 1.129 132 Y CA 3.402 61.417 58.100 -0.142 0.000 1.201 132 Y CB -0.091 38.431 38.460 0.104 0.000 0.999 132 Y HN -0.686 7.702 8.280 0.180 0.000 0.541 133 A N 0.662 122.886 122.820 -0.994 0.000 1.859 133 A HA -0.387 1.661 4.320 -3.786 0.000 0.217 133 A C 2.126 179.244 177.584 -0.777 0.000 1.198 133 A CA 3.285 54.274 52.037 -1.747 0.000 0.629 133 A CB -0.907 17.382 19.000 -1.184 0.000 0.830 133 A HN 0.164 7.778 8.150 -0.600 0.175 0.446 134 I N -2.635 117.669 120.570 -0.442 0.000 2.333 134 I HA -0.424 3.623 4.170 -0.204 0.000 0.246 134 I C 1.510 177.565 176.117 -0.104 0.000 1.106 134 I CA 3.656 64.829 61.300 -0.212 0.000 1.411 134 I CB -0.165 37.773 38.000 -0.103 0.000 1.082 134 I HN -0.469 7.488 8.210 -0.421 0.000 0.420 135 R N -0.522 119.909 120.500 -0.115 0.000 2.117 135 R HA -0.423 3.904 4.340 -0.022 0.000 0.243 135 R C 2.265 178.604 176.300 0.064 0.000 1.143 135 R CA 3.365 59.439 56.100 -0.042 0.000 0.968 135 R CB -0.354 29.864 30.300 -0.137 0.000 0.863 135 R HN -0.419 7.746 8.270 -0.175 0.000 0.444 136 K N -2.540 117.914 120.400 0.090 0.000 2.228 136 K HA -0.157 4.288 4.320 0.209 0.000 0.202 136 K C 1.232 177.983 176.600 0.252 0.000 1.051 136 K CA 2.585 59.016 56.287 0.240 0.000 0.960 136 K CB -0.169 32.619 32.500 0.481 0.000 0.743 136 K HN 0.089 8.218 8.250 -0.015 0.113 0.458 137 A N -0.039 122.887 122.820 0.178 0.000 1.978 137 A HA -0.260 4.248 4.320 0.313 0.000 0.220 137 A C 1.751 179.439 177.584 0.173 0.000 1.170 137 A CA 2.918 55.060 52.037 0.175 0.000 0.636 137 A CB -0.823 18.192 19.000 0.024 0.000 0.810 137 A HN -0.579 7.455 8.150 0.060 0.153 0.448 138 F N -1.618 118.302 119.950 -0.049 0.000 2.259 138 F HA -0.264 4.182 4.527 -0.135 0.000 0.298 138 F C 1.014 176.817 175.800 0.005 0.000 1.088 138 F CA 1.707 59.627 58.000 -0.134 0.000 1.358 138 F CB 0.143 38.917 39.000 -0.376 0.000 1.040 138 F HN -0.647 7.744 8.300 0.190 0.023 0.505 139 Q N 1.560 121.251 119.800 -0.181 0.000 2.008 139 Q HA -0.189 3.832 4.340 -0.533 0.000 0.196 139 Q C 2.397 178.307 176.000 -0.148 0.000 0.973 139 Q CA 2.898 58.537 55.803 -0.274 0.000 0.826 139 Q CB 0.484 29.150 28.738 -0.120 0.000 0.894 139 Q HN -0.432 7.715 8.270 0.025 0.138 0.439 140 V N -0.789 119.104 119.914 -0.035 0.000 2.546 140 V HA -0.355 3.667 4.120 -0.163 0.000 0.254 140 V C 0.639 176.800 176.094 0.112 0.000 1.076 140 V CA 3.838 66.112 62.300 -0.043 0.000 1.087 140 V CB -0.253 31.517 31.823 -0.087 0.000 0.674 140 V HN -0.064 8.142 8.190 0.027 0.000 0.470 141 W N -1.303 119.937 121.300 -0.099 0.000 2.539 141 W HA -0.120 4.525 4.660 -0.026 0.000 0.299 141 W C 1.504 177.967 176.519 -0.093 0.000 1.165 141 W CA 2.123 59.439 57.345 -0.048 0.000 1.400 141 W CB 1.671 31.154 29.460 0.038 0.000 1.123 141 W HN -0.822 7.486 8.180 0.275 0.037 0.533 142 S N 0.471 116.155 115.700 -0.026 0.000 2.465 142 S HA -0.428 4.030 4.470 -0.020 0.000 0.241 142 S C 2.341 176.838 174.600 -0.171 0.000 1.000 142 S CA 2.484 60.584 58.200 -0.167 0.000 0.964 142 S CB -0.349 62.503 63.200 -0.580 0.000 0.763 142 S HN 0.175 8.329 8.310 -0.070 0.113 0.512 143 N N 2.029 120.621 118.700 -0.179 0.000 2.192 143 N HA -0.193 4.450 4.740 -0.161 0.000 0.188 143 N C 0.294 175.718 175.510 -0.143 0.000 1.013 143 N CA 2.458 55.411 53.050 -0.161 0.000 0.863 143 N CB 0.501 38.893 38.487 -0.158 0.000 0.990 143 N HN -0.083 8.144 8.380 -0.165 0.054 0.430 144 V N -7.873 111.941 119.914 -0.168 0.000 2.468 144 V HA 0.362 4.411 4.120 -0.117 0.000 0.256 144 V C -2.273 173.734 176.094 -0.145 0.000 0.998 144 V CA -1.049 61.156 62.300 -0.157 0.000 1.114 144 V CB -0.396 31.309 31.823 -0.195 0.000 1.378 144 V HN -0.513 7.528 8.190 -0.196 0.031 0.573 145 T N 0.488 114.994 114.554 -0.079 0.000 3.012 145 T HA 0.422 4.751 4.350 -0.034 0.000 0.330 145 T C -1.831 172.885 174.700 0.027 0.000 1.321 145 T CA -2.921 59.166 62.100 -0.022 0.000 1.067 145 T CB 1.902 70.783 68.868 0.021 0.000 1.235 145 T HN -0.651 7.548 8.240 -0.069 0.000 0.479 146 P HA 0.007 4.454 4.420 0.045 0.000 0.230 146 P C -0.410 176.946 177.300 0.093 0.000 1.158 146 P CA 0.657 63.790 63.100 0.054 0.000 0.769 146 P CB 0.396 32.120 31.700 0.040 0.000 0.807 147 L N -1.372 119.931 121.223 0.133 0.000 2.428 147 L HA -0.238 4.197 4.340 0.158 0.000 0.266 147 L C -0.118 176.903 176.870 0.252 0.000 1.269 147 L CA 1.299 56.258 54.840 0.199 0.000 0.821 147 L CB 0.417 42.649 42.059 0.288 0.000 1.095 147 L HN -0.235 8.006 8.230 0.123 0.063 0.559 148 K N -2.104 118.488 120.400 0.319 0.000 2.296 148 K HA 0.196 4.768 4.320 0.420 0.000 0.243 148 K C -1.445 175.536 176.600 0.635 0.000 1.082 148 K CA -1.412 55.109 56.287 0.390 0.000 0.929 148 K CB 1.405 34.035 32.500 0.217 0.000 1.353 148 K HN -0.157 8.275 8.250 0.304 0.000 0.536 149 F N -3.888 116.302 119.950 0.400 0.000 2.547 149 F HA 0.393 5.249 4.527 0.549 0.000 0.316 149 F C -0.826 175.116 175.800 0.237 0.000 1.121 149 F CA -1.350 56.926 58.000 0.459 0.000 0.911 149 F CB 1.548 40.876 39.000 0.547 0.000 1.179 149 F HN -0.188 8.230 8.300 0.196 0.000 0.443 150 S N 2.117 117.891 115.700 0.124 0.000 2.397 150 S HA -0.014 4.417 4.470 -0.065 0.000 0.190 150 S C -1.535 173.092 174.600 0.044 0.000 1.100 150 S CA 0.276 58.479 58.200 0.004 0.000 1.150 150 S CB 0.603 63.783 63.200 -0.032 0.000 1.302 150 S HN 0.045 8.444 8.310 0.149 0.000 0.417 151 K N 5.390 125.836 120.400 0.078 0.000 2.220 151 K HA 0.046 4.388 4.320 0.036 0.000 0.283 151 K C -0.521 176.099 176.600 0.033 0.000 1.098 151 K CA -0.906 55.414 56.287 0.054 0.000 0.928 151 K CB -0.557 31.991 32.500 0.080 0.000 1.214 151 K HN 0.145 8.476 8.250 0.135 0.000 0.442 152 I N 5.620 126.200 120.570 0.018 0.000 2.441 152 I HA -0.043 4.127 4.170 -0.000 0.000 0.287 152 I C -0.921 175.204 176.117 0.014 0.000 1.049 152 I CA -0.145 61.158 61.300 0.005 0.000 1.381 152 I CB 1.872 39.866 38.000 -0.010 0.000 1.409 152 I HN -0.233 7.990 8.210 0.021 0.000 0.523 153 N N 7.276 125.984 118.700 0.013 0.000 2.354 153 N HA -0.060 4.695 4.740 0.025 0.000 0.179 153 N C -0.840 174.680 175.510 0.016 0.000 1.021 153 N CA 1.622 54.683 53.050 0.018 0.000 0.887 153 N CB 0.320 38.818 38.487 0.017 0.000 0.974 153 N HN 0.374 8.758 8.380 0.007 0.000 0.437 154 T N 0.321 114.879 114.554 0.007 0.000 3.109 154 T HA 0.133 4.490 4.350 0.010 0.000 0.311 154 T C -1.428 173.270 174.700 -0.004 0.000 1.011 154 T CA -0.339 61.764 62.100 0.005 0.000 1.026 154 T CB 1.315 70.185 68.868 0.004 0.000 1.047 154 T HN -0.639 7.579 8.240 0.002 0.023 0.448 155 G N 4.959 113.756 108.800 -0.004 0.000 2.551 155 G HA2 -0.215 3.738 3.960 -0.012 0.000 0.604 155 G HA3 -0.215 3.735 3.960 -0.017 0.000 0.604 155 G C -0.832 174.057 174.900 -0.017 0.000 1.116 155 G CA -0.403 44.689 45.100 -0.013 0.000 1.285 155 G HN -0.034 8.257 8.290 0.001 0.000 0.586 156 M N 1.546 121.136 119.600 -0.016 0.000 2.206 156 M HA -0.296 4.171 4.480 -0.021 0.000 0.288 156 M C -0.063 176.214 176.300 -0.038 0.000 1.126 156 M CA 1.917 57.203 55.300 -0.024 0.000 1.152 156 M CB 0.385 32.972 32.600 -0.021 0.000 1.383 156 M HN 0.096 8.380 8.290 -0.011 0.000 0.437 157 A N -0.977 121.808 122.820 -0.058 0.000 2.701 157 A HA 0.341 4.630 4.320 -0.052 0.000 0.290 157 A C -1.129 176.405 177.584 -0.084 0.000 1.267 157 A CA -1.258 50.736 52.037 -0.072 0.000 0.709 157 A CB 1.374 20.317 19.000 -0.096 0.000 1.352 157 A HN 0.036 8.148 8.150 -0.062 0.000 0.519 158 D N -2.094 118.250 120.400 -0.093 0.000 2.228 158 D HA -0.121 4.484 4.640 -0.059 0.000 0.203 158 D C -0.075 176.158 176.300 -0.111 0.000 0.988 158 D CA 2.457 56.405 54.000 -0.087 0.000 0.864 158 D CB 0.188 40.939 40.800 -0.082 0.000 0.928 158 D HN 0.215 8.532 8.370 -0.088 0.000 0.469 159 I N -2.306 118.158 120.570 -0.177 0.000 2.307 159 I HA 0.267 4.582 4.170 -0.114 -0.214 0.289 159 I C -1.234 174.832 176.117 -0.086 0.000 1.021 159 I CA -2.466 58.732 61.300 -0.170 0.000 1.224 159 I CB -1.209 36.556 38.000 -0.392 0.000 1.376 159 I HN -0.687 7.351 8.210 -0.212 0.046 0.470 160 L N 8.037 129.229 121.223 -0.051 0.000 2.319 160 L HA 0.483 4.805 4.340 -0.031 0.000 0.267 160 L C -1.709 175.132 176.870 -0.049 0.000 1.011 160 L CA -1.290 53.525 54.840 -0.042 0.000 0.818 160 L CB 4.384 46.412 42.059 -0.052 0.000 1.316 160 L HN 0.741 8.819 8.230 -0.049 0.123 0.432 161 V N 1.580 121.457 119.914 -0.062 0.000 2.577 161 V HA 0.208 4.181 4.120 -0.245 0.000 0.294 161 V C -2.592 173.414 176.094 -0.148 0.000 1.052 161 V CA -0.961 61.264 62.300 -0.124 0.000 0.891 161 V CB 1.452 33.289 31.823 0.024 0.000 1.017 161 V HN 0.221 8.385 8.190 -0.043 0.000 0.436 162 V N 4.662 124.394 119.914 -0.305 0.000 2.932 162 V HA 0.239 4.339 4.120 -0.033 0.000 0.307 162 V C -1.793 174.100 176.094 -0.335 0.000 1.147 162 V CA -1.274 60.903 62.300 -0.205 0.000 0.951 162 V CB 4.605 36.320 31.823 -0.179 0.000 1.031 162 V HN -0.134 7.772 8.190 -0.474 0.000 0.426 163 F N 3.776 123.522 119.950 -0.339 0.000 2.421 163 F HA 0.450 4.887 4.527 -0.436 -0.171 0.337 163 F C -2.040 173.475 175.800 -0.475 0.000 1.105 163 F CA -2.230 55.555 58.000 -0.359 0.000 1.049 163 F CB 1.550 40.424 39.000 -0.211 0.000 1.139 163 F HN 0.258 8.716 8.300 0.264 0.000 0.479 164 A N 4.381 126.716 122.820 -0.809 0.000 2.569 164 A HA 0.316 3.992 4.320 -1.074 0.000 0.290 164 A C -2.148 175.197 177.584 -0.400 0.000 1.136 164 A CA -1.246 50.196 52.037 -0.991 0.000 0.710 164 A CB 3.599 21.586 19.000 -1.688 0.000 1.303 164 A HN 0.515 8.286 8.150 -0.632 0.000 0.413 165 R N 1.567 121.942 120.500 -0.209 0.000 2.288 165 R HA 0.194 4.558 4.340 0.040 0.000 0.326 165 R C 0.883 177.222 176.300 0.064 0.000 0.959 165 R CA -1.175 54.923 56.100 -0.003 0.000 0.834 165 R CB 0.789 31.096 30.300 0.011 0.000 1.157 165 R HN 0.271 8.412 8.270 -0.216 0.000 0.470 166 G N 6.083 114.951 108.800 0.114 0.000 2.651 166 G HA2 -0.437 3.648 3.960 0.080 0.000 0.315 166 G HA3 -0.437 3.559 3.960 0.060 0.000 0.315 166 G C -0.832 174.096 174.900 0.048 0.000 1.258 166 G CA 0.680 45.826 45.100 0.077 0.000 1.002 166 G HN 0.174 8.566 8.290 0.171 0.000 0.551 167 A N 3.310 126.143 122.820 0.022 0.000 2.438 167 A HA -0.108 4.202 4.320 -0.017 0.000 0.280 167 A C -0.550 177.083 177.584 0.083 0.000 1.160 167 A CA 0.428 52.472 52.037 0.013 0.000 0.821 167 A CB -0.423 18.564 19.000 -0.022 0.000 1.101 167 A HN 0.052 8.212 8.150 0.017 0.000 0.515 168 H N 7.818 126.859 119.070 -0.048 0.000 2.727 168 H HA 0.043 4.550 4.556 -0.081 0.000 0.312 168 H C 0.995 176.283 175.328 -0.067 0.000 1.204 168 H CA -1.018 54.989 56.048 -0.069 0.000 1.122 168 H CB -0.847 28.866 29.762 -0.081 0.000 1.453 168 H HN 0.439 8.807 8.280 0.145 0.000 0.514 169 G N 1.782 110.551 108.800 -0.052 0.000 2.990 169 G HA2 -0.397 3.517 3.960 -0.077 0.000 0.225 169 G HA3 -0.397 3.490 3.960 -0.123 0.000 0.225 169 G C 0.193 175.062 174.900 -0.052 0.000 1.304 169 G CA 1.359 46.411 45.100 -0.081 0.000 0.816 169 G HN -0.381 7.793 8.290 -0.024 0.102 0.528 170 D N 0.199 120.580 120.400 -0.031 0.000 2.740 170 D HA 0.285 4.904 4.640 -0.035 0.000 0.305 170 D C -1.343 174.963 176.300 0.010 0.000 1.583 170 D CA 0.240 54.226 54.000 -0.022 0.000 0.790 170 D CB 0.799 41.582 40.800 -0.028 0.000 1.187 170 D HN -0.308 7.964 8.370 -0.018 0.088 0.447 171 D N -0.174 120.246 120.400 0.032 0.000 2.595 171 D HA 0.200 4.890 4.640 0.082 0.000 0.268 171 D C -0.839 175.469 176.300 0.013 0.000 1.181 171 D CA -0.825 53.215 54.000 0.066 0.000 1.085 171 D CB 1.576 42.450 40.800 0.123 0.000 1.186 171 D HN -0.517 7.871 8.370 0.030 0.000 0.621 172 H N 0.820 119.739 119.070 -0.251 0.000 2.746 172 H HA 0.077 4.459 4.556 -0.290 0.000 0.269 172 H C -1.007 173.866 175.328 -0.760 0.000 1.248 172 H CA -1.212 54.576 56.048 -0.433 0.000 1.258 172 H CB 0.143 29.634 29.762 -0.453 0.000 1.441 172 H HN 0.218 8.503 8.280 0.009 0.000 0.508 173 A N 3.398 125.978 122.820 -0.401 0.000 2.555 173 A HA -0.211 4.074 4.320 -0.270 -0.126 0.233 173 A C -0.581 176.754 177.584 -0.415 0.000 1.060 173 A CA 0.695 52.535 52.037 -0.329 0.000 0.759 173 A CB 0.654 19.578 19.000 -0.127 0.000 0.995 173 A HN 0.392 8.368 8.150 -0.290 0.000 0.506 174 F N -0.152 119.796 119.950 -0.003 0.000 2.129 174 F HA 0.367 4.901 4.527 0.013 0.000 0.234 174 F C -0.025 175.801 175.800 0.044 0.000 1.092 174 F CA 0.785 58.796 58.000 0.017 0.000 1.242 174 F CB 1.329 40.347 39.000 0.029 0.000 1.604 174 F HN 0.354 8.666 8.300 0.019 0.000 0.527 175 D N -4.003 116.578 120.400 0.302 0.000 2.930 175 D HA 0.060 4.781 4.640 0.135 0.000 0.337 175 D C -1.464 174.929 176.300 0.156 0.000 1.392 175 D CA -0.053 54.052 54.000 0.175 0.000 0.760 175 D CB 2.325 43.209 40.800 0.140 0.000 1.343 175 D HN -0.524 8.201 8.370 0.387 -0.123 0.460 176 G N -2.853 106.012 108.800 0.107 0.000 2.606 176 G HA2 0.027 4.193 3.960 0.104 0.000 0.262 176 G HA3 0.027 4.033 3.960 0.078 0.000 0.262 176 G C -1.313 173.635 174.900 0.080 0.000 1.394 176 G CA -1.269 43.887 45.100 0.093 0.000 1.044 176 G HN -0.023 8.322 8.290 0.092 0.000 0.553 177 K N 0.762 121.209 120.400 0.078 0.000 2.437 177 K HA -0.387 3.970 4.320 0.062 0.000 0.277 177 K C 0.770 177.364 176.600 -0.009 0.000 1.073 177 K CA 2.057 58.379 56.287 0.057 0.000 1.105 177 K CB -0.661 31.902 32.500 0.105 0.000 0.881 177 K HN 0.212 8.514 8.250 0.087 0.000 0.475 178 G N 5.999 114.740 108.800 -0.098 0.000 2.799 178 G HA2 -0.204 3.555 3.960 -0.336 0.000 0.200 178 G HA3 -0.204 3.714 3.960 -0.071 0.000 0.200 178 G C -0.448 174.388 174.900 -0.107 0.000 1.206 178 G CA -0.470 44.533 45.100 -0.161 0.000 0.827 178 G HN 0.381 8.604 8.290 -0.112 0.000 0.511 179 G N 1.999 110.794 108.800 -0.007 0.000 2.597 179 G HA2 -0.014 3.975 3.960 0.047 0.000 0.194 179 G HA3 -0.014 3.984 3.960 0.063 0.000 0.194 179 G C -0.360 174.557 174.900 0.029 0.000 1.625 179 G CA -0.765 44.357 45.100 0.036 0.000 1.050 179 G HN -0.481 7.817 8.290 0.013 0.000 0.531 180 I N 2.256 122.837 120.570 0.018 0.000 2.357 180 I HA -0.263 3.888 4.170 -0.031 0.000 0.300 180 I C -0.416 175.685 176.117 -0.027 0.000 1.159 180 I CA 0.174 61.419 61.300 -0.092 0.000 1.339 180 I CB -1.076 36.665 38.000 -0.431 0.000 1.458 180 I HN 0.075 8.318 8.210 0.054 0.000 0.577 181 L N 3.137 124.408 121.223 0.080 0.000 2.129 181 L HA -0.246 4.443 4.340 0.191 -0.235 0.212 181 L C 0.005 177.051 176.870 0.292 0.000 1.087 181 L CA 0.866 55.819 54.840 0.189 0.000 0.757 181 L CB -0.885 41.297 42.059 0.206 0.000 0.896 181 L HN -0.414 7.864 8.230 0.080 0.000 0.434 182 A N -6.672 116.280 122.820 0.220 0.000 2.549 182 A HA 0.115 4.782 4.320 0.404 -0.105 0.306 182 A C -2.456 175.275 177.584 0.244 0.000 1.053 182 A CA -0.123 52.126 52.037 0.354 0.000 0.892 182 A CB 1.861 21.246 19.000 0.642 0.000 1.329 182 A HN -0.704 7.503 8.150 0.133 0.022 0.388 183 H N 3.982 123.037 119.070 -0.024 0.000 3.013 183 H HA 0.355 4.986 4.556 0.125 0.000 0.326 183 H C -2.310 173.152 175.328 0.223 0.000 0.973 183 H CA -0.332 55.729 56.048 0.022 0.000 1.369 183 H CB 3.182 32.811 29.762 -0.222 0.000 1.598 183 H HN -0.032 8.320 8.280 0.121 0.000 0.518 184 A N 7.676 130.387 122.820 -0.182 0.000 2.274 184 A HA 0.115 4.424 4.320 -0.019 0.000 0.309 184 A C -1.867 175.524 177.584 -0.322 0.000 1.226 184 A CA -1.404 50.548 52.037 -0.142 0.000 0.853 184 A CB 0.958 19.950 19.000 -0.013 0.000 1.146 184 A HN 0.036 8.154 8.150 -0.054 0.000 0.518 185 F N 4.248 123.988 119.950 -0.350 0.000 2.535 185 F HA -0.196 4.119 4.527 -0.354 0.000 0.332 185 F C 0.857 176.564 175.800 -0.156 0.000 1.208 185 F CA 0.190 58.028 58.000 -0.271 0.000 1.330 185 F CB 1.896 40.786 39.000 -0.183 0.000 1.167 185 F HN 0.202 8.529 8.300 0.046 0.000 0.597 186 G N 1.051 109.501 108.800 -0.583 0.000 2.771 186 G HA2 -0.092 3.973 3.960 -0.231 0.000 0.242 186 G HA3 -0.092 3.632 3.960 -0.394 0.000 0.242 186 G C -1.693 173.165 174.900 -0.071 0.000 1.233 186 G CA -0.732 44.183 45.100 -0.308 0.000 0.858 186 G HN 0.296 7.684 8.290 -1.504 0.000 0.591 187 P HA -0.227 4.194 4.420 -0.006 -0.005 0.296 187 P C -0.195 177.108 177.300 0.006 0.000 1.295 187 P CA 0.089 63.182 63.100 -0.011 0.000 0.754 187 P CB 0.821 32.514 31.700 -0.012 0.000 1.311 188 G N -1.821 106.976 108.800 -0.005 0.000 2.265 188 G HA2 -0.167 3.786 3.960 -0.011 0.000 0.246 188 G HA3 -0.167 3.804 3.960 0.020 0.000 0.246 188 G C -1.954 172.943 174.900 -0.005 0.000 1.299 188 G CA -0.659 44.441 45.100 0.000 0.000 1.117 188 G HN -0.291 7.988 8.290 -0.018 0.000 0.485 189 S N 2.757 118.458 115.700 0.001 0.000 2.585 189 S HA 0.075 4.539 4.470 -0.009 0.000 0.277 189 S C 1.159 175.754 174.600 -0.007 0.000 1.241 189 S CA -0.006 58.191 58.200 -0.004 0.000 1.041 189 S CB 0.875 64.075 63.200 -0.001 0.000 0.987 189 S HN -0.081 8.234 8.310 0.009 0.000 0.512 190 G N 6.146 114.937 108.800 -0.015 0.000 2.774 190 G HA2 -0.478 3.469 3.960 -0.023 0.000 0.342 190 G HA3 -0.478 3.471 3.960 -0.019 0.000 0.342 190 G C 0.417 175.304 174.900 -0.021 0.000 1.185 190 G CA 1.693 46.781 45.100 -0.020 0.000 0.956 190 G HN 0.723 9.003 8.290 -0.016 0.000 0.561 191 I N 3.928 124.485 120.570 -0.022 0.000 2.264 191 I HA -0.338 4.022 4.170 -0.029 -0.208 0.248 191 I C 0.977 177.099 176.117 0.009 0.000 1.111 191 I CA 1.311 62.597 61.300 -0.022 0.000 1.382 191 I CB 0.263 38.230 38.000 -0.054 0.000 1.060 191 I HN -0.191 8.004 8.210 -0.024 0.000 0.418 192 G N -2.530 106.284 108.800 0.023 0.000 2.239 192 G HA2 -0.249 4.038 3.960 0.080 0.000 0.278 192 G HA3 -0.249 3.797 3.960 0.027 -0.071 0.278 192 G C -0.551 174.349 174.900 0.001 0.000 1.071 192 G CA 1.209 46.330 45.100 0.035 0.000 1.198 192 G HN -0.375 7.820 8.290 0.015 0.104 0.410 193 G N 4.436 113.239 108.800 0.003 0.000 2.135 193 G HA2 -0.364 3.589 3.960 -0.012 0.000 0.183 193 G HA3 -0.364 3.711 3.960 -0.039 -0.138 0.183 193 G C -1.211 173.676 174.900 -0.023 0.000 1.004 193 G CA -0.295 44.794 45.100 -0.018 0.000 0.677 193 G HN -0.379 7.927 8.290 0.027 0.000 0.512 194 D N 1.930 122.322 120.400 -0.015 0.000 2.177 194 D HA 0.311 5.058 4.640 -0.048 -0.136 0.247 194 D C -1.885 174.391 176.300 -0.040 0.000 1.063 194 D CA -0.665 53.315 54.000 -0.034 0.000 0.867 194 D CB 1.682 42.463 40.800 -0.031 0.000 1.168 194 D HN -0.202 8.171 8.370 0.003 0.000 0.445 195 A N 1.163 123.913 122.820 -0.116 0.000 2.312 195 A HA 0.157 4.441 4.320 -0.059 0.000 0.326 195 A C -1.617 175.743 177.584 -0.374 0.000 1.172 195 A CA -1.129 50.772 52.037 -0.227 0.000 0.821 195 A CB 2.475 21.266 19.000 -0.349 0.000 1.166 195 A HN -0.053 7.905 8.150 -0.134 0.112 0.493 196 H N 5.909 124.801 119.070 -0.296 0.000 2.800 196 H HA 0.566 5.130 4.556 -0.272 -0.172 0.322 196 H C -2.168 173.266 175.328 0.176 0.000 0.979 196 H CA -1.846 54.139 56.048 -0.106 0.000 1.277 196 H CB 1.981 31.882 29.762 0.233 0.000 1.484 196 H HN 0.225 8.546 8.280 0.068 0.000 0.512 197 F N 5.451 125.486 119.950 0.142 0.000 2.426 197 F HA 0.325 5.080 4.527 0.380 0.000 0.348 197 F C -0.349 175.498 175.800 0.079 0.000 1.124 197 F CA -4.119 54.017 58.000 0.226 0.000 1.008 197 F CB 1.010 40.145 39.000 0.226 0.000 1.139 197 F HN -0.234 7.819 8.300 -0.411 0.000 0.452 198 D N 4.937 125.571 120.400 0.389 0.000 2.472 198 D HA -0.015 4.991 4.640 0.262 -0.208 0.248 198 D C 0.472 176.800 176.300 0.048 0.000 1.174 198 D CA 1.185 55.328 54.000 0.240 0.000 0.883 198 D CB 0.087 41.047 40.800 0.267 0.000 1.149 198 D HN -0.132 8.542 8.370 0.507 0.000 0.488 199 E N 5.546 125.785 120.200 0.064 0.000 2.046 199 E HA -0.288 4.129 4.350 0.112 0.000 0.190 199 E C 0.369 176.959 176.600 -0.017 0.000 0.982 199 E CA 2.500 58.958 56.400 0.096 0.000 0.800 199 E CB 0.451 30.239 29.700 0.148 0.000 0.756 199 E HN 0.126 8.402 8.360 0.045 0.110 0.449 200 D N -1.584 118.822 120.400 0.010 0.000 2.309 200 D HA -0.114 4.507 4.640 -0.031 0.000 0.212 200 D C 0.597 176.889 176.300 -0.013 0.000 0.968 200 D CA 1.801 55.798 54.000 -0.005 0.000 0.882 200 D CB -0.125 40.693 40.800 0.029 0.000 0.918 200 D HN 0.225 8.616 8.370 0.036 0.000 0.503 201 E N -2.388 117.814 120.200 0.004 0.000 2.683 201 E HA -0.165 4.247 4.350 0.104 0.000 0.266 201 E C -0.538 176.088 176.600 0.043 0.000 1.434 201 E CA 1.535 57.970 56.400 0.058 0.000 1.137 201 E CB 0.517 30.271 29.700 0.091 0.000 0.992 201 E HN -0.194 8.001 8.360 0.007 0.169 0.607 202 F N 1.456 121.445 119.950 0.064 0.000 2.646 202 F HA 0.240 4.802 4.527 0.059 0.000 0.364 202 F C -1.645 174.290 175.800 0.224 0.000 1.137 202 F CA -1.375 56.679 58.000 0.091 0.000 1.085 202 F CB 1.253 40.285 39.000 0.055 0.000 1.331 202 F HN 0.249 8.731 8.300 0.303 0.000 0.472 203 W N 5.216 126.633 121.300 0.194 0.000 2.202 203 W HA -0.109 4.606 4.660 0.091 0.000 0.332 203 W C -0.544 176.074 176.519 0.164 0.000 1.263 203 W CA -0.689 56.725 57.345 0.115 0.000 1.223 203 W CB 0.938 30.398 29.460 0.001 0.000 1.128 203 W HN 0.023 8.378 8.180 0.292 0.000 0.573 204 T N -3.837 110.845 114.554 0.214 0.000 2.787 204 T HA 0.345 4.780 4.350 0.141 0.000 0.297 204 T C -0.699 173.990 174.700 -0.018 0.000 1.221 204 T CA -2.515 59.640 62.100 0.092 0.000 1.006 204 T CB 2.678 71.556 68.868 0.016 0.000 1.328 204 T HN 0.650 8.941 8.240 0.084 0.000 0.509 205 T N 0.519 115.024 114.554 -0.082 0.000 2.681 205 T HA 0.018 4.345 4.350 -0.039 0.000 0.333 205 T C 1.871 176.438 174.700 -0.221 0.000 1.049 205 T CA -0.383 61.616 62.100 -0.168 0.000 1.002 205 T CB 0.638 69.296 68.868 -0.349 0.000 1.161 205 T HN 0.209 8.396 8.240 -0.088 0.000 0.519 206 H N -2.565 116.391 119.070 -0.189 0.000 2.489 206 H HA -0.259 4.276 4.556 -0.173 -0.083 0.293 206 H C -0.333 174.963 175.328 -0.054 0.000 1.066 206 H CA 1.942 57.869 56.048 -0.201 0.000 1.305 206 H CB -0.432 29.105 29.762 -0.374 0.000 1.386 206 H HN 0.553 8.486 8.280 -0.578 0.000 0.551 207 S N 0.271 115.751 115.700 -0.366 0.000 2.412 207 S HA -0.048 4.452 4.470 0.050 0.000 0.223 207 S C -0.362 173.990 174.600 -0.413 0.000 1.048 207 S CA 1.094 59.163 58.200 -0.217 0.000 0.954 207 S CB 0.711 63.745 63.200 -0.277 0.000 0.840 207 S HN -0.257 7.557 8.310 -0.754 0.044 0.503 208 G N -0.877 107.712 108.800 -0.352 0.000 2.794 208 G HA2 -0.094 3.620 3.960 -0.411 0.000 0.249 208 G HA3 -0.094 3.730 3.960 -0.227 0.000 0.249 208 G C 0.072 174.764 174.900 -0.346 0.000 1.236 208 G CA -0.077 44.814 45.100 -0.347 0.000 0.880 208 G HN -0.509 7.586 8.290 -0.324 0.000 0.586 209 G N -1.372 107.271 108.800 -0.262 0.000 2.844 209 G HA2 -0.228 3.722 3.960 -0.016 0.000 0.211 209 G HA3 -0.228 3.706 3.960 -0.043 0.000 0.211 209 G C 0.255 175.207 174.900 0.086 0.000 1.368 209 G CA 1.060 46.123 45.100 -0.060 0.000 0.815 209 G HN 0.032 8.163 8.290 -0.266 0.000 0.649 210 T N 5.549 120.152 114.554 0.083 0.000 2.800 210 T HA -0.375 4.052 4.350 0.129 0.000 0.266 210 T C -1.113 173.584 174.700 -0.006 0.000 0.939 210 T CA 1.661 63.823 62.100 0.102 0.000 1.199 210 T CB -0.997 68.002 68.868 0.217 0.000 0.899 210 T HN -0.079 8.200 8.240 0.064 0.000 0.555 211 N N 7.932 126.629 118.700 -0.004 0.000 2.399 211 N HA 0.025 4.939 4.740 -0.054 -0.206 0.259 211 N C 0.984 176.354 175.510 -0.234 0.000 1.160 211 N CA -0.037 52.977 53.050 -0.062 0.000 0.946 211 N CB 0.059 38.555 38.487 0.014 0.000 1.156 211 N HN 0.046 8.467 8.380 0.069 0.000 0.489 212 L N 5.177 126.189 121.223 -0.352 0.000 2.079 212 L HA -0.394 3.203 4.340 -1.238 0.000 0.210 212 L C 1.054 177.613 176.870 -0.518 0.000 1.081 212 L CA 3.827 58.227 54.840 -0.733 0.000 0.752 212 L CB 0.056 41.699 42.059 -0.694 0.000 0.896 212 L HN -0.321 7.776 8.230 -0.220 0.000 0.433 213 F N -3.114 116.549 119.950 -0.478 0.000 2.053 213 F HA -0.257 4.152 4.527 -0.460 -0.158 0.292 213 F C 2.251 177.733 175.800 -0.530 0.000 1.125 213 F CA 3.716 61.379 58.000 -0.562 0.000 1.193 213 F CB -0.978 37.546 39.000 -0.793 0.000 0.996 213 F HN -0.333 8.100 8.300 0.246 0.014 0.470 214 L N -1.448 119.635 121.223 -0.233 0.000 2.013 214 L HA -0.402 3.941 4.340 0.005 0.000 0.212 214 L C 2.111 178.961 176.870 -0.034 0.000 1.073 214 L CA 3.770 58.564 54.840 -0.077 0.000 0.753 214 L CB -0.286 41.768 42.059 -0.007 0.000 0.890 214 L HN -0.246 7.874 8.230 -0.183 0.000 0.432 215 T N 0.430 114.922 114.554 -0.103 0.000 2.684 215 T HA -0.469 3.911 4.350 0.050 0.000 0.267 215 T C 1.794 176.424 174.700 -0.115 0.000 1.036 215 T CA 5.031 67.084 62.100 -0.079 0.000 1.148 215 T CB -0.486 68.272 68.868 -0.183 0.000 0.863 215 T HN 0.257 8.303 8.240 -0.147 0.105 0.436 216 A N 1.000 123.657 122.820 -0.273 0.000 1.978 216 A HA -0.253 4.045 4.320 -0.230 -0.116 0.220 216 A C 2.317 179.820 177.584 -0.134 0.000 1.170 216 A CA 3.021 54.914 52.037 -0.239 0.000 0.636 216 A CB -0.929 17.873 19.000 -0.329 0.000 0.810 216 A HN -0.392 7.537 8.150 -0.368 0.000 0.448 217 V N -2.361 117.502 119.914 -0.085 0.000 2.591 217 V HA -0.416 3.570 4.120 -0.224 0.000 0.249 217 V C 1.551 177.451 176.094 -0.323 0.000 1.053 217 V CA 4.106 66.333 62.300 -0.122 0.000 1.068 217 V CB -0.848 31.106 31.823 0.218 0.000 0.689 217 V HN -0.434 7.583 8.190 -0.062 0.136 0.462 218 H N 1.535 120.470 119.070 -0.225 0.000 2.372 218 H HA -0.351 4.018 4.556 -0.313 0.000 0.301 218 H C 1.924 177.017 175.328 -0.393 0.000 1.065 218 H CA 3.938 59.825 56.048 -0.269 0.000 1.364 218 H CB 0.934 30.654 29.762 -0.070 0.000 1.406 218 H HN -0.152 8.050 8.280 0.052 0.109 0.521 219 E N -0.719 119.365 120.200 -0.193 0.000 2.072 219 E HA -0.228 4.048 4.350 -0.123 0.000 0.190 219 E C 2.146 178.640 176.600 -0.178 0.000 0.982 219 E CA 2.751 59.095 56.400 -0.093 0.000 0.803 219 E CB -0.911 28.938 29.700 0.248 0.000 0.755 219 E HN 0.271 8.608 8.360 -0.038 0.000 0.453 220 I N -1.290 119.139 120.570 -0.234 0.000 2.454 220 I HA -0.292 3.820 4.170 -0.097 0.000 0.254 220 I C 0.901 176.711 176.117 -0.511 0.000 1.156 220 I CA 1.711 62.846 61.300 -0.275 0.000 1.433 220 I CB -0.014 37.825 38.000 -0.269 0.000 1.082 220 I HN -0.431 7.651 8.210 -0.214 0.000 0.432 221 G N -2.307 105.972 108.800 -0.868 0.000 2.402 221 G HA2 -0.226 3.256 3.960 -0.796 0.000 0.216 221 G HA3 -0.226 3.238 3.960 -0.826 0.000 0.216 221 G C 1.171 175.988 174.900 -0.138 0.000 1.162 221 G CA 1.704 46.369 45.100 -0.725 0.000 0.777 221 G HN -0.680 6.965 8.290 -0.880 0.117 0.539 222 H N 1.155 120.093 119.070 -0.220 0.000 2.491 222 H HA 0.004 4.463 4.556 -0.161 0.000 0.290 222 H C 1.415 176.639 175.328 -0.174 0.000 1.050 222 H CA 0.795 56.714 56.048 -0.216 0.000 1.309 222 H CB -0.184 29.370 29.762 -0.345 0.000 1.392 222 H HN -0.548 7.389 8.280 -0.571 0.000 0.554 223 S N -1.359 114.325 115.700 -0.028 0.000 2.602 223 S HA 0.299 4.889 4.470 -0.042 -0.145 0.246 223 S C -0.538 174.077 174.600 0.025 0.000 1.009 223 S CA -0.084 58.103 58.200 -0.021 0.000 1.052 223 S CB -0.400 62.789 63.200 -0.018 0.000 0.778 223 S HN -0.581 7.534 8.310 -0.083 0.145 0.455 224 L N 0.052 121.320 121.223 0.076 0.000 2.692 224 L HA 0.287 4.701 4.340 0.125 0.000 0.175 224 L C -0.377 176.583 176.870 0.149 0.000 1.112 224 L CA 0.889 55.826 54.840 0.162 0.000 0.908 224 L CB 2.260 44.520 42.059 0.335 0.000 1.672 224 L HN -0.434 7.741 8.230 0.074 0.100 0.500 225 G N -2.576 106.338 108.800 0.189 0.000 4.990 225 G HA2 -0.018 3.985 3.960 0.071 0.000 0.221 225 G HA3 -0.018 4.017 3.960 0.124 0.000 0.221 225 G C -1.564 173.432 174.900 0.161 0.000 0.986 225 G CA 0.692 45.871 45.100 0.132 0.000 1.002 225 G HN -0.453 7.991 8.290 0.256 0.000 0.531 226 L N 0.040 121.391 121.223 0.213 0.000 2.331 226 L HA 0.461 4.932 4.340 0.218 0.000 0.275 226 L C 0.457 177.444 176.870 0.195 0.000 1.022 226 L CA -1.191 53.802 54.840 0.256 0.000 0.812 226 L CB 1.755 44.051 42.059 0.394 0.000 1.257 226 L HN -0.765 7.588 8.230 0.205 0.000 0.435 227 G N 2.403 111.312 108.800 0.181 0.000 2.561 227 G HA2 -0.094 3.889 3.960 0.038 0.000 0.208 227 G HA3 -0.094 3.942 3.960 0.126 0.000 0.208 227 G C -1.007 173.966 174.900 0.122 0.000 1.510 227 G CA 0.847 46.017 45.100 0.115 0.000 0.941 227 G HN 0.161 8.572 8.290 0.201 0.000 0.478 228 H N -2.250 116.886 119.070 0.110 0.000 4.107 228 H HA 0.070 4.811 4.556 0.308 0.000 0.215 228 H C -1.595 173.760 175.328 0.045 0.000 1.144 228 H CA -0.173 55.927 56.048 0.087 0.000 1.256 228 H CB 0.204 29.893 29.762 -0.122 0.000 3.176 228 H HN 0.075 8.505 8.280 0.249 0.000 0.546 229 S N -2.300 113.562 115.700 0.269 0.000 6.612 229 S HA -0.086 4.395 4.470 0.019 0.000 0.085 229 S C -0.050 174.804 174.600 0.423 0.000 1.265 229 S CA 0.612 58.928 58.200 0.195 0.000 1.330 229 S CB 1.086 64.309 63.200 0.038 0.000 1.817 229 S HN -0.290 8.224 8.310 0.341 0.000 0.551 230 S N 1.662 117.537 115.700 0.291 0.000 4.130 230 S HA -0.356 4.220 4.470 0.177 0.000 0.326 230 S C -1.207 173.524 174.600 0.218 0.000 1.851 230 S CA 2.370 60.709 58.200 0.231 0.000 4.216 230 S CB -0.283 63.050 63.200 0.221 0.000 0.301 230 S HN -0.014 8.434 8.310 0.230 0.000 0.455 231 D N -0.992 119.544 120.400 0.227 0.000 2.581 231 D HA 0.399 5.081 4.640 0.070 0.000 0.232 231 D C -2.420 173.780 176.300 -0.166 0.000 1.143 231 D CA -2.334 51.707 54.000 0.069 0.000 0.881 231 D CB 2.021 42.829 40.800 0.014 0.000 1.500 231 D HN -0.458 8.058 8.370 0.289 0.027 0.458 232 P HA -0.137 3.023 4.420 -2.100 0.000 0.215 232 P C 0.363 177.314 177.300 -0.581 0.000 1.157 232 P CA 1.771 64.319 63.100 -0.920 0.000 0.859 232 P CB 0.798 32.193 31.700 -0.508 0.000 0.786 233 K N -2.743 117.483 120.400 -0.290 0.000 2.148 233 K HA -0.151 4.056 4.320 -0.188 0.000 0.204 233 K C -0.130 176.402 176.600 -0.112 0.000 1.050 233 K CA 0.580 56.761 56.287 -0.176 0.000 0.942 233 K CB -0.744 31.687 32.500 -0.115 0.000 0.724 233 K HN 0.130 8.238 8.250 -0.236 0.000 0.446 234 A N -0.940 121.836 122.820 -0.074 0.000 2.547 234 A HA -0.088 4.244 4.320 0.020 0.000 0.233 234 A C 1.529 179.153 177.584 0.066 0.000 1.067 234 A CA 0.807 52.857 52.037 0.022 0.000 0.763 234 A CB 0.330 19.378 19.000 0.080 0.000 1.007 234 A HN -0.514 7.561 8.150 -0.098 0.016 0.506 235 V N -0.560 119.423 119.914 0.114 0.000 3.646 235 V HA -0.157 4.012 4.120 0.082 0.000 0.277 235 V C 0.550 176.768 176.094 0.207 0.000 1.274 235 V CA 1.746 64.126 62.300 0.133 0.000 1.164 235 V CB -0.200 31.712 31.823 0.149 0.000 0.926 235 V HN 0.471 8.731 8.190 0.117 0.000 0.442 236 M N -1.796 117.983 119.600 0.298 0.000 2.514 236 M HA -0.047 4.758 4.480 0.542 0.000 0.258 236 M C -0.305 176.289 176.300 0.491 0.000 1.119 236 M CA -0.127 55.440 55.300 0.445 0.000 1.111 236 M CB 0.001 32.859 32.600 0.430 0.000 1.390 236 M HN -0.522 7.830 8.290 0.260 0.094 0.475 237 F N 1.339 121.383 119.950 0.157 0.000 2.629 237 F HA -0.103 4.534 4.527 0.184 0.000 0.369 237 F C -1.282 174.564 175.800 0.078 0.000 1.125 237 F CA -1.505 56.567 58.000 0.120 0.000 1.330 237 F CB 0.145 39.159 39.000 0.023 0.000 1.071 237 F HN -0.957 7.570 8.300 0.445 0.040 0.595 238 P HA 0.030 4.647 4.420 0.329 0.000 0.252 238 P C -1.591 175.675 177.300 -0.057 0.000 1.694 238 P CA 0.411 63.519 63.100 0.014 0.000 1.163 238 P CB -1.456 30.055 31.700 -0.314 0.000 1.934 239 T N 1.764 116.274 114.554 -0.072 0.000 2.769 239 T HA 0.202 4.520 4.350 -0.054 0.000 0.306 239 T C -1.781 172.881 174.700 -0.064 0.000 1.400 239 T CA -1.921 60.121 62.100 -0.097 0.000 1.007 239 T CB 1.299 70.084 68.868 -0.137 0.000 1.392 239 T HN -0.357 7.730 8.240 -0.199 0.034 0.500 240 Y N -0.072 120.231 120.300 0.005 0.000 2.356 240 Y HA 0.368 4.917 4.550 -0.002 0.000 0.334 240 Y C -1.550 174.368 175.900 0.030 0.000 0.958 240 Y CA -1.408 56.705 58.100 0.022 0.000 1.196 240 Y CB -0.060 38.438 38.460 0.063 0.000 1.137 240 Y HN 0.119 7.887 8.280 -0.854 0.000 0.485 241 K N 4.803 125.246 120.400 0.071 0.000 2.502 241 K HA 0.338 4.665 4.320 0.011 0.000 0.257 241 K C -2.031 174.595 176.600 0.044 0.000 0.938 241 K CA -1.151 55.128 56.287 -0.013 0.000 0.819 241 K CB 2.490 34.909 32.500 -0.135 0.000 1.333 241 K HN 0.089 8.382 8.250 0.071 0.000 0.434 242 Y N -2.571 117.742 120.300 0.022 0.000 2.331 242 Y HA 0.126 4.736 4.550 -0.000 -0.060 0.338 242 Y C -2.014 173.893 175.900 0.012 0.000 0.992 242 Y CA -1.311 56.793 58.100 0.008 0.000 1.121 242 Y CB 1.084 39.542 38.460 -0.004 0.000 1.184 242 Y HN -0.054 7.947 8.280 -0.464 0.000 0.469 243 V N 1.921 121.888 119.914 0.087 0.000 2.864 243 V HA 0.034 4.154 4.120 0.001 0.000 0.314 243 V C -1.279 174.876 176.094 0.102 0.000 1.073 243 V CA -2.874 59.458 62.300 0.053 0.000 0.956 243 V CB 3.087 34.938 31.823 0.047 0.000 1.023 243 V HN 0.079 8.332 8.190 0.105 0.000 0.435 244 D N 3.786 124.231 120.400 0.075 0.000 2.450 244 D HA -0.081 4.626 4.640 0.113 0.000 0.247 244 D C 1.358 177.607 176.300 -0.085 0.000 1.162 244 D CA 1.442 55.458 54.000 0.027 0.000 0.879 244 D CB 0.791 41.596 40.800 0.007 0.000 1.163 244 D HN 0.087 8.489 8.370 0.053 0.000 0.472 245 I N 5.546 125.880 120.570 -0.394 0.000 2.567 245 I HA -0.335 3.729 4.170 -0.177 0.000 0.257 245 I C 0.284 176.289 176.117 -0.188 0.000 1.184 245 I CA 2.401 63.443 61.300 -0.429 0.000 1.451 245 I CB 0.291 37.672 38.000 -1.031 0.000 1.089 245 I HN 0.296 8.097 8.210 -0.683 0.000 0.441 246 N N -1.662 116.909 118.700 -0.215 0.000 2.166 246 N HA -0.188 4.476 4.740 -0.125 0.000 0.186 246 N C 0.869 176.348 175.510 -0.052 0.000 1.019 246 N CA 2.268 55.247 53.050 -0.119 0.000 0.856 246 N CB 0.118 38.542 38.487 -0.105 0.000 0.993 246 N HN 0.298 8.470 8.380 -0.283 0.038 0.426 247 T N -5.514 109.027 114.554 -0.022 0.000 3.054 247 T HA 0.010 4.340 4.350 -0.033 0.000 0.255 247 T C 0.191 174.911 174.700 0.032 0.000 1.035 247 T CA -0.978 61.117 62.100 -0.009 0.000 0.941 247 T CB 1.374 70.236 68.868 -0.010 0.000 1.026 247 T HN -0.728 7.486 8.240 -0.027 0.010 0.533 248 F N 4.724 124.636 119.950 -0.064 0.000 2.539 248 F HA -0.318 4.207 4.527 -0.004 0.000 0.393 248 F C -1.340 174.469 175.800 0.016 0.000 1.032 248 F CA 1.036 59.025 58.000 -0.018 0.000 1.120 248 F CB 0.029 39.014 39.000 -0.026 0.000 1.014 248 F HN -0.706 7.480 8.300 0.153 0.206 0.546 249 R N 5.625 125.924 120.500 -0.334 0.000 2.753 249 R HA 0.115 3.992 4.340 -0.771 0.000 0.272 249 R C -2.261 173.948 176.300 -0.151 0.000 1.034 249 R CA -1.319 54.524 56.100 -0.427 0.000 0.869 249 R CB 1.746 31.877 30.300 -0.283 0.000 1.264 249 R HN -0.610 7.659 8.270 -0.002 0.000 0.481 250 L N 1.897 123.045 121.223 -0.125 0.000 2.499 250 L HA 0.061 4.431 4.340 0.050 0.000 0.281 250 L C -0.332 176.505 176.870 -0.056 0.000 1.234 250 L CA 1.266 56.079 54.840 -0.045 0.000 0.839 250 L CB 0.557 42.544 42.059 -0.119 0.000 1.104 250 L HN 0.285 8.402 8.230 -0.187 0.000 0.500 251 S N 2.943 118.626 115.700 -0.027 0.000 2.790 251 S HA 0.092 4.531 4.470 -0.052 0.000 0.292 251 S C -1.771 172.813 174.600 -0.026 0.000 1.197 251 S CA -0.809 57.372 58.200 -0.032 0.000 0.851 251 S CB 1.313 64.503 63.200 -0.018 0.000 1.217 251 S HN 0.067 8.377 8.310 0.000 0.000 0.526 252 A N -0.893 121.911 122.820 -0.027 0.000 6.702 252 A HA -0.257 4.047 4.320 -0.027 0.000 0.279 252 A C -0.007 177.560 177.584 -0.028 0.000 2.141 252 A CA 0.786 52.810 52.037 -0.022 0.000 0.658 252 A CB -0.608 18.391 19.000 -0.001 0.000 1.332 252 A HN 0.240 8.371 8.150 -0.031 0.000 0.388 253 D N 0.055 120.444 120.400 -0.019 0.000 2.263 253 D HA -0.267 4.353 4.640 -0.032 0.000 0.208 253 D C 1.620 177.904 176.300 -0.026 0.000 0.971 253 D CA 2.794 56.781 54.000 -0.022 0.000 0.867 253 D CB -0.384 40.410 40.800 -0.009 0.000 0.929 253 D HN 0.517 8.880 8.370 -0.012 0.000 0.492 254 D N -0.102 120.290 120.400 -0.013 0.000 2.228 254 D HA -0.303 4.338 4.640 0.001 0.000 0.203 254 D C 1.471 177.707 176.300 -0.106 0.000 0.988 254 D CA 2.566 56.552 54.000 -0.023 0.000 0.864 254 D CB -0.098 40.714 40.800 0.020 0.000 0.928 254 D HN 0.089 8.418 8.370 0.003 0.043 0.469 255 I N -1.780 118.719 120.570 -0.119 0.000 2.399 255 I HA -0.440 3.578 4.170 -0.253 0.000 0.254 255 I C 0.845 176.873 176.117 -0.149 0.000 1.146 255 I CA 3.103 64.302 61.300 -0.169 0.000 1.412 255 I CB 0.103 38.026 38.000 -0.129 0.000 1.076 255 I HN -0.568 7.559 8.210 -0.083 0.033 0.432 256 R N -2.359 118.083 120.500 -0.097 0.000 2.223 256 R HA 0.040 4.331 4.340 -0.082 0.000 0.198 256 R C 2.099 178.365 176.300 -0.056 0.000 0.984 256 R CA 1.846 57.902 56.100 -0.073 0.000 1.018 256 R CB -0.802 29.466 30.300 -0.053 0.000 0.945 256 R HN 0.312 8.383 8.270 -0.079 0.152 0.479 257 G N -1.283 107.486 108.800 -0.051 0.000 2.744 257 G HA2 -0.101 3.868 3.960 0.016 0.000 0.211 257 G HA3 -0.101 3.863 3.960 0.007 0.000 0.211 257 G C 0.104 174.985 174.900 -0.032 0.000 1.143 257 G CA 1.232 46.324 45.100 -0.013 0.000 0.788 257 G HN -0.335 7.780 8.290 -0.062 0.138 0.534 258 I N -0.540 119.963 120.570 -0.112 0.000 3.616 258 I HA 0.129 4.256 4.170 -0.072 0.000 0.296 258 I C 0.226 176.280 176.117 -0.105 0.000 1.226 258 I CA -0.364 60.844 61.300 -0.152 0.000 1.394 258 I CB 0.737 38.486 38.000 -0.419 0.000 1.171 258 I HN -0.826 7.228 8.210 -0.141 0.072 0.442 259 Q N -1.019 118.718 119.800 -0.106 0.000 2.137 259 Q HA -0.191 4.158 4.340 -0.061 -0.046 0.198 259 Q C 1.305 177.291 176.000 -0.023 0.000 0.960 259 Q CA 2.538 58.301 55.803 -0.066 0.000 0.847 259 Q CB -0.114 28.578 28.738 -0.077 0.000 0.915 259 Q HN -0.423 7.771 8.270 -0.126 0.000 0.448 260 S N -0.490 115.202 115.700 -0.013 0.000 2.371 260 S HA -0.087 4.393 4.470 0.016 0.000 0.221 260 S C -0.248 174.387 174.600 0.058 0.000 1.036 260 S CA 0.959 59.170 58.200 0.019 0.000 0.965 260 S CB 1.032 64.240 63.200 0.014 0.000 0.845 260 S HN -0.564 7.729 8.310 -0.029 0.000 0.475 261 L N -0.683 120.577 121.223 0.060 0.000 3.177 261 L HA -0.311 4.186 4.340 0.070 -0.115 0.640 261 L C -0.672 176.280 176.870 0.137 0.000 1.018 261 L CA 0.942 55.828 54.840 0.076 0.000 1.288 261 L CB -1.444 40.644 42.059 0.048 0.000 1.594 261 L HN -0.111 8.141 8.230 0.037 0.000 0.796 262 Y N 4.607 124.909 120.300 0.003 0.000 2.965 262 Y HA 0.109 4.661 4.550 0.004 0.000 0.242 262 Y C 0.045 175.951 175.900 0.009 0.000 1.078 262 Y CA 0.345 58.447 58.100 0.005 0.000 1.288 262 Y CB 1.879 40.340 38.460 0.002 0.000 1.459 262 Y HN 0.159 8.548 8.280 0.181 0.000 0.438 263 G N 0.000 108.908 108.800 0.180 0.000 5.446 263 G HA2 0.000 nan 3.960 nan 0.000 0.244 263 G HA3 0.000 3.998 3.960 0.063 0.000 0.244 263 G CA 0.000 45.154 45.100 0.090 0.000 0.502 263 G HN 0.000 8.445 8.290 0.258 0.000 0.925