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 1oca_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.491 4.480 0.019 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 V N 0.750 120.680 119.914 0.025 0.000 3.177 2 V HA 0.378 4.518 4.120 0.034 0.000 0.319 2 V C -1.573 174.540 176.094 0.031 0.000 1.125 2 V CA -1.695 60.622 62.300 0.028 0.000 1.029 2 V CB 1.084 32.918 31.823 0.018 0.000 1.119 2 V HN 0.241 8.443 8.190 0.021 0.000 0.452 3 N N 1.406 120.123 118.700 0.028 0.000 2.475 3 N HA 0.155 4.919 4.740 0.040 0.000 0.267 3 N C -1.207 174.304 175.510 0.002 0.000 1.169 3 N CA -1.096 51.964 53.050 0.016 0.000 0.947 3 N CB 0.030 38.502 38.487 -0.025 0.000 1.061 3 N HN 0.141 8.537 8.380 0.026 0.000 0.466 4 P HA -0.006 4.422 4.420 0.014 0.000 0.272 4 P C -1.158 176.150 177.300 0.013 0.000 1.223 4 P CA -0.398 62.713 63.100 0.017 0.000 0.784 4 P CB 0.802 32.519 31.700 0.027 0.000 0.923 5 T N 0.675 115.244 114.554 0.026 0.000 2.940 5 T HA 0.677 5.259 4.350 0.040 -0.208 0.288 5 T C -0.102 174.647 174.700 0.082 0.000 1.033 5 T CA -0.846 61.283 62.100 0.048 0.000 1.033 5 T CB 2.671 71.562 68.868 0.040 0.000 1.079 5 T HN -0.161 8.095 8.240 0.027 0.000 0.496 6 V N -1.624 118.374 119.914 0.140 0.000 3.130 6 V HA 0.774 5.067 4.120 0.015 -0.163 0.310 6 V C -2.462 173.739 176.094 0.180 0.000 1.158 6 V CA -2.512 59.834 62.300 0.077 0.000 1.029 6 V CB 3.502 35.344 31.823 0.032 0.000 1.057 6 V HN 0.869 9.174 8.190 0.192 0.000 0.436 7 F N -3.375 116.505 119.950 -0.117 0.000 2.593 7 F HA 1.071 5.896 4.527 0.210 -0.172 0.320 7 F C -2.198 173.412 175.800 -0.317 0.000 1.060 7 F CA -3.374 54.615 58.000 -0.019 0.000 0.940 7 F CB 4.091 43.088 39.000 -0.005 0.000 1.268 7 F HN 0.629 8.504 8.300 -0.542 0.100 0.475 8 F N -1.739 118.444 119.950 0.388 0.000 2.653 8 F HA 0.427 5.209 4.527 0.134 -0.175 0.327 8 F C -1.180 174.866 175.800 0.410 0.000 1.195 8 F CA -1.247 56.954 58.000 0.335 0.000 0.993 8 F CB 3.215 42.495 39.000 0.467 0.000 1.259 8 F HN 0.812 9.530 8.300 0.695 0.000 0.478 9 D N 5.115 125.832 120.400 0.528 0.000 2.383 9 D HA 0.141 4.979 4.640 0.329 0.000 0.245 9 D C -0.673 175.828 176.300 0.334 0.000 1.263 9 D CA 0.808 55.032 54.000 0.373 0.000 0.936 9 D CB 0.328 41.308 40.800 0.300 0.000 1.053 9 D HN 0.683 9.225 8.370 0.473 0.112 0.507 10 I N 3.473 124.232 120.570 0.314 0.000 2.692 10 I HA 0.077 4.612 4.170 0.337 -0.164 0.284 10 I C -0.845 175.378 176.117 0.177 0.000 1.159 10 I CA -1.330 60.132 61.300 0.270 0.000 1.423 10 I CB -1.133 36.999 38.000 0.220 0.000 1.380 10 I HN 0.298 8.687 8.210 0.299 0.000 0.580 11 A N 7.170 130.081 122.820 0.153 0.000 2.359 11 A HA 0.707 5.252 4.320 0.059 -0.189 0.303 11 A C -1.385 176.219 177.584 0.033 0.000 1.066 11 A CA -1.399 50.688 52.037 0.083 0.000 0.730 11 A CB 3.818 22.873 19.000 0.092 0.000 1.211 11 A HN 0.790 8.946 8.150 0.196 0.112 0.439 12 V N 5.005 124.883 119.914 -0.059 0.000 2.334 12 V HA 0.411 4.644 4.120 -0.116 -0.183 0.267 12 V C 0.558 176.591 176.094 -0.102 0.000 1.040 12 V CA -1.172 61.032 62.300 -0.159 0.000 0.866 12 V CB -0.527 31.030 31.823 -0.443 0.000 1.019 12 V HN 0.830 8.984 8.190 -0.059 0.000 0.468 13 D N 8.262 128.635 120.400 -0.046 0.000 3.070 13 D HA -0.390 4.254 4.640 0.006 0.000 0.220 13 D C -0.016 176.282 176.300 -0.003 0.000 1.176 13 D CA 1.941 55.931 54.000 -0.017 0.000 0.924 13 D CB -0.663 40.120 40.800 -0.029 0.000 1.124 13 D HN 1.094 9.346 8.370 -0.027 0.102 0.411 14 G N -5.023 103.781 108.800 0.005 0.000 2.231 14 G HA2 -0.379 3.601 3.960 0.034 0.000 0.206 14 G HA3 -0.379 3.591 3.960 0.018 0.000 0.206 14 G C -0.678 174.231 174.900 0.014 0.000 0.996 14 G CA -0.276 44.835 45.100 0.019 0.000 0.645 14 G HN 0.197 8.385 8.290 0.001 0.103 0.498 15 E N 3.097 123.292 120.200 -0.007 0.000 2.259 15 E HA 0.311 4.666 4.350 0.009 0.000 0.281 15 E C -2.169 174.436 176.600 0.007 0.000 1.037 15 E CA -2.808 53.589 56.400 -0.005 0.000 0.854 15 E CB 0.017 29.702 29.700 -0.025 0.000 1.051 15 E HN 0.017 8.244 8.360 -0.029 0.115 0.409 16 P HA 0.006 4.596 4.420 0.067 -0.130 0.270 16 P C -1.418 175.912 177.300 0.050 0.000 1.242 16 P CA -0.019 63.112 63.100 0.052 0.000 0.768 16 P CB 0.439 32.173 31.700 0.056 0.000 0.820 17 L N 4.575 125.834 121.223 0.060 0.000 2.249 17 L HA 0.180 4.561 4.340 0.069 0.000 0.207 17 L C -0.378 176.546 176.870 0.089 0.000 1.090 17 L CA 0.007 54.890 54.840 0.073 0.000 0.802 17 L CB 1.363 43.464 42.059 0.071 0.000 0.947 17 L HN 0.548 8.713 8.230 0.074 0.109 0.453 18 G N -3.481 105.379 108.800 0.100 0.000 2.345 18 G HA2 -0.078 3.932 3.960 0.083 0.000 0.310 18 G HA3 -0.078 3.932 3.960 0.083 0.000 0.310 18 G C -3.084 171.898 174.900 0.136 0.000 1.476 18 G CA -0.950 44.208 45.100 0.097 0.000 0.978 18 G HN -0.935 7.424 8.290 0.114 0.000 0.656 19 R N 0.585 121.161 120.500 0.127 0.000 2.643 19 R HA 0.182 4.850 4.340 0.265 -0.169 0.270 19 R C -0.708 175.686 176.300 0.158 0.000 1.061 19 R CA 0.786 56.994 56.100 0.180 0.000 1.107 19 R CB 0.983 31.358 30.300 0.125 0.000 0.999 19 R HN 0.122 8.445 8.270 0.089 0.000 0.460 20 V N 3.287 123.341 119.914 0.234 0.000 2.962 20 V HA 0.235 4.438 4.120 -0.016 -0.092 0.313 20 V C -2.297 173.910 176.094 0.187 0.000 1.099 20 V CA -1.773 60.590 62.300 0.105 0.000 0.971 20 V CB 4.196 36.075 31.823 0.093 0.000 1.028 20 V HN 0.607 8.919 8.190 0.379 0.105 0.430 21 S N 1.047 116.690 115.700 -0.096 0.000 2.569 21 S HA 0.651 5.496 4.470 0.406 -0.132 0.280 21 S C -1.434 173.017 174.600 -0.248 0.000 1.111 21 S CA -1.833 56.405 58.200 0.063 0.000 0.887 21 S CB 2.665 65.910 63.200 0.075 0.000 1.095 21 S HN 0.680 8.678 8.310 -0.360 0.097 0.476 22 F N 0.942 120.962 119.950 0.117 0.000 2.626 22 F HA 0.542 5.226 4.527 -0.096 -0.214 0.311 22 F C -1.861 173.885 175.800 -0.090 0.000 1.088 22 F CA -0.924 57.056 58.000 -0.033 0.000 0.949 22 F CB 5.083 44.038 39.000 -0.076 0.000 1.322 22 F HN 0.473 9.021 8.300 0.413 0.000 0.461 23 E N 0.407 120.584 120.200 -0.038 0.000 2.202 23 E HA 0.554 4.969 4.350 -0.098 -0.124 0.272 23 E C -1.496 174.895 176.600 -0.349 0.000 0.951 23 E CA -2.113 54.166 56.400 -0.202 0.000 0.813 23 E CB 3.469 32.965 29.700 -0.341 0.000 1.151 23 E HN 0.733 9.047 8.360 -0.078 0.000 0.398 24 L N 3.220 124.294 121.223 -0.249 0.000 2.342 24 L HA 0.432 4.755 4.340 -0.269 -0.144 0.276 24 L C -0.038 176.793 176.870 -0.065 0.000 0.997 24 L CA -1.452 53.304 54.840 -0.141 0.000 0.838 24 L CB 1.383 43.506 42.059 0.105 0.000 1.224 24 L HN 0.238 8.378 8.230 -0.149 0.000 0.416 25 F N 3.814 123.769 119.950 0.008 0.000 2.625 25 F HA 0.128 4.826 4.527 0.004 -0.169 0.373 25 F C 0.428 176.263 175.800 0.058 0.000 1.158 25 F CA -0.743 57.266 58.000 0.016 0.000 1.354 25 F CB -2.578 36.411 39.000 -0.019 0.000 1.692 25 F HN 1.178 9.409 8.300 0.077 0.116 0.634 26 A N 3.090 126.034 122.820 0.206 0.000 2.032 26 A HA -0.357 4.057 4.320 0.157 0.000 0.221 26 A C 1.132 178.793 177.584 0.128 0.000 1.165 26 A CA 2.460 54.587 52.037 0.150 0.000 0.645 26 A CB -0.615 18.448 19.000 0.106 0.000 0.807 26 A HN 0.331 8.549 8.150 0.151 0.023 0.453 27 D N -4.611 115.876 120.400 0.145 0.000 2.310 27 D HA -0.202 4.486 4.640 0.081 0.000 0.212 27 D C 1.495 177.844 176.300 0.082 0.000 0.965 27 D CA 1.884 55.950 54.000 0.109 0.000 0.879 27 D CB 0.146 41.019 40.800 0.121 0.000 0.921 27 D HN -0.094 8.703 8.370 0.184 -0.318 0.510 28 K N -4.025 116.428 120.400 0.089 0.000 2.504 28 K HA 0.211 4.540 4.320 0.016 0.000 0.203 28 K C 0.393 177.017 176.600 0.041 0.000 1.350 28 K CA 0.392 56.696 56.287 0.028 0.000 0.953 28 K CB 3.847 36.315 32.500 -0.054 0.000 1.243 28 K HN -0.254 7.930 8.250 0.151 0.157 0.534 29 V N -3.991 115.978 119.914 0.093 0.000 2.320 29 V HA 0.616 4.776 4.120 0.067 0.000 0.257 29 V C -2.554 173.620 176.094 0.134 0.000 0.996 29 V CA -3.717 58.645 62.300 0.103 0.000 0.928 29 V CB -0.537 31.356 31.823 0.117 0.000 1.169 29 V HN 0.180 8.455 8.190 0.143 0.000 0.475 30 P HA -0.188 4.355 4.420 0.106 -0.059 0.216 30 P C 1.602 178.954 177.300 0.086 0.000 1.153 30 P CA 3.055 66.209 63.100 0.089 0.000 0.848 30 P CB 0.441 32.175 31.700 0.057 0.000 0.787 31 K N -1.695 118.741 120.400 0.060 0.000 1.991 31 K HA -0.375 3.930 4.320 -0.024 0.000 0.212 31 K C 1.810 178.429 176.600 0.032 0.000 1.049 31 K CA 3.773 60.055 56.287 -0.007 0.000 0.932 31 K CB -0.639 31.826 32.500 -0.059 0.000 0.717 31 K HN -0.206 8.364 8.250 0.060 -0.284 0.441 32 T N -0.394 114.278 114.554 0.198 0.000 2.684 32 T HA -0.383 4.186 4.350 0.365 0.000 0.267 32 T C 1.886 176.671 174.700 0.142 0.000 1.036 32 T CA 4.129 66.353 62.100 0.207 0.000 1.148 32 T CB -0.866 68.082 68.868 0.134 0.000 0.863 32 T HN -0.321 8.066 8.240 0.244 0.000 0.436 33 A N 1.682 124.649 122.820 0.245 0.000 1.877 33 A HA -0.302 4.325 4.320 0.511 0.000 0.216 33 A C 1.692 179.401 177.584 0.208 0.000 1.186 33 A CA 3.379 55.606 52.037 0.316 0.000 0.620 33 A CB -0.783 18.369 19.000 0.254 0.000 0.822 33 A HN 0.391 8.676 8.150 0.224 0.000 0.443 34 E N -0.934 119.340 120.200 0.122 0.000 2.072 34 E HA -0.409 3.963 4.350 0.037 0.000 0.191 34 E C 1.902 178.497 176.600 -0.008 0.000 0.985 34 E CA 3.325 59.758 56.400 0.056 0.000 0.801 34 E CB -0.109 29.637 29.700 0.076 0.000 0.750 34 E HN 0.143 8.577 8.360 0.124 0.000 0.452 35 N N -0.395 118.307 118.700 0.005 0.000 2.043 35 N HA -0.346 4.301 4.740 -0.156 0.000 0.193 35 N C 2.086 177.570 175.510 -0.044 0.000 1.037 35 N CA 3.219 56.231 53.050 -0.064 0.000 0.851 35 N CB 0.152 38.554 38.487 -0.140 0.000 1.027 35 N HN -0.036 8.369 8.380 0.042 0.000 0.422 36 F N 1.662 121.602 119.950 -0.017 0.000 2.146 36 F HA -0.330 4.223 4.527 0.044 0.000 0.298 36 F C 1.323 177.144 175.800 0.034 0.000 1.096 36 F CA 2.551 60.569 58.000 0.031 0.000 1.275 36 F CB 0.192 39.249 39.000 0.095 0.000 1.008 36 F HN 0.023 8.434 8.300 0.185 0.000 0.480 37 R N 0.410 120.801 120.500 -0.180 0.000 2.136 37 R HA -0.540 3.708 4.340 -0.152 0.000 0.242 37 R C 2.620 178.727 176.300 -0.322 0.000 1.131 37 R CA 3.693 59.678 56.100 -0.191 0.000 0.937 37 R CB -0.251 30.014 30.300 -0.059 0.000 0.863 37 R HN 0.465 8.658 8.270 0.060 0.114 0.435 38 A N -1.752 120.904 122.820 -0.273 0.000 1.940 38 A HA -0.155 4.016 4.320 -0.247 0.000 0.219 38 A C 2.156 179.545 177.584 -0.325 0.000 1.176 38 A CA 2.855 54.727 52.037 -0.275 0.000 0.631 38 A CB -0.557 18.291 19.000 -0.254 0.000 0.814 38 A HN -0.326 7.695 8.150 -0.215 0.000 0.446 39 L N -2.403 118.589 121.223 -0.385 0.000 2.072 39 L HA -0.231 3.954 4.340 -0.258 0.000 0.205 39 L C 2.680 179.339 176.870 -0.352 0.000 1.079 39 L CA 2.443 57.081 54.840 -0.338 0.000 0.752 39 L CB -0.119 41.791 42.059 -0.249 0.000 0.906 39 L HN -0.349 7.473 8.230 -0.449 0.138 0.436 40 S N 0.817 116.155 115.700 -0.604 0.000 2.348 40 S HA -0.255 4.224 4.470 0.015 0.000 0.221 40 S C 1.770 176.166 174.600 -0.340 0.000 1.033 40 S CA 3.128 61.117 58.200 -0.351 0.000 1.010 40 S CB -0.831 62.137 63.200 -0.386 0.000 0.891 40 S HN 0.483 8.203 8.310 -0.984 0.000 0.442 41 T N -1.763 112.584 114.554 -0.345 0.000 3.007 41 T HA -0.187 3.965 4.350 -0.330 0.000 0.270 41 T C 1.688 176.248 174.700 -0.233 0.000 1.107 41 T CA 2.009 63.938 62.100 -0.285 0.000 1.118 41 T CB -0.188 68.544 68.868 -0.226 0.000 0.889 41 T HN 0.018 8.041 8.240 -0.362 0.000 0.506 42 G N 0.077 108.733 108.800 -0.241 0.000 2.162 42 G HA2 -0.395 3.629 3.960 -0.243 0.000 0.260 42 G HA3 -0.395 3.456 3.960 -0.182 0.000 0.260 42 G C 0.377 175.121 174.900 -0.261 0.000 0.976 42 G CA 0.844 45.807 45.100 -0.228 0.000 0.655 42 G HN -0.249 7.746 8.290 -0.270 0.133 0.533 43 E N -0.152 119.893 120.200 -0.258 0.000 2.478 43 E HA -0.166 4.060 4.350 -0.206 0.000 0.198 43 E C 0.571 176.980 176.600 -0.318 0.000 1.046 43 E CA 1.387 57.642 56.400 -0.242 0.000 0.870 43 E CB -0.566 29.016 29.700 -0.196 0.000 0.818 43 E HN -0.517 7.639 8.360 -0.251 0.054 0.527 44 K N -1.868 118.252 120.400 -0.466 0.000 2.410 44 K HA 0.111 4.108 4.320 -0.538 0.000 0.200 44 K C 0.230 176.220 176.600 -1.017 0.000 1.023 44 K CA -1.997 53.852 56.287 -0.730 0.000 1.149 44 K CB -0.833 31.177 32.500 -0.816 0.000 0.859 44 K HN -0.578 7.320 8.250 -0.452 0.082 0.514 45 G N -0.822 107.621 108.800 -0.595 0.000 2.155 45 G HA2 -0.388 3.432 3.960 -0.233 0.000 0.257 45 G HA3 -0.388 3.385 3.960 -0.313 0.000 0.257 45 G C -1.112 173.632 174.900 -0.261 0.000 0.983 45 G CA 1.085 45.960 45.100 -0.374 0.000 0.676 45 G HN 0.095 7.963 8.290 -0.430 0.164 0.528 46 F N -5.504 114.345 119.950 -0.167 0.000 3.215 46 F HA 0.386 4.794 4.527 -0.198 0.000 0.326 46 F C -1.900 173.591 175.800 -0.516 0.000 1.189 46 F CA -2.178 55.654 58.000 -0.280 0.000 0.905 46 F CB 0.399 39.301 39.000 -0.164 0.000 1.485 46 F HN -1.081 6.766 8.300 -0.671 0.050 0.508 47 G N -1.854 106.574 108.800 -0.620 0.000 2.395 47 G HA2 -0.301 2.982 3.960 -1.129 0.000 0.201 47 G HA3 -0.301 3.632 3.960 -0.317 -0.163 0.201 47 G C -1.077 173.597 174.900 -0.376 0.000 1.206 47 G CA 0.046 44.750 45.100 -0.660 0.000 1.210 47 G HN -0.525 7.106 8.290 -1.098 0.000 0.557 48 Y N 3.416 123.598 120.300 -0.198 0.000 2.420 48 Y HA -0.122 4.409 4.550 -0.032 0.000 0.292 48 Y C 0.684 176.597 175.900 0.021 0.000 1.119 48 Y CA 1.658 59.753 58.100 -0.009 0.000 1.229 48 Y CB 1.273 39.879 38.460 0.243 0.000 1.026 48 Y HN 0.278 8.465 8.280 0.065 0.132 0.554 49 K N 0.793 121.221 120.400 0.047 0.000 2.402 49 K HA -0.365 4.019 4.320 0.106 0.000 0.279 49 K C 0.444 177.045 176.600 0.001 0.000 1.082 49 K CA 1.990 58.298 56.287 0.035 0.000 1.080 49 K CB -0.777 31.713 32.500 -0.017 0.000 0.899 49 K HN -0.621 7.637 8.250 0.013 0.000 0.469 50 G N 4.847 113.660 108.800 0.022 0.000 2.179 50 G HA2 -0.338 3.785 3.960 0.044 0.000 0.260 50 G HA3 -0.338 3.633 3.960 0.019 0.000 0.260 50 G C 0.158 175.033 174.900 -0.042 0.000 0.977 50 G CA 0.643 45.750 45.100 0.012 0.000 0.641 50 G HN -0.004 8.331 8.290 0.075 0.000 0.533 51 S N 1.128 116.724 115.700 -0.173 0.000 2.557 51 S HA 0.246 4.680 4.470 -0.059 0.000 0.223 51 S C -0.579 173.800 174.600 -0.369 0.000 0.969 51 S CA 0.014 58.081 58.200 -0.222 0.000 0.927 51 S CB 1.132 64.178 63.200 -0.256 0.000 0.806 51 S HN 0.053 8.082 8.310 -0.236 0.140 0.489 52 C N -1.092 117.977 119.300 -0.386 0.000 0.168 52 C HA -0.442 4.039 4.460 -0.109 -0.087 0.017 52 C C -2.240 172.423 174.990 -0.544 0.000 0.171 52 C CA 0.561 59.420 59.018 -0.264 0.000 0.499 52 C CB -0.729 27.007 27.740 -0.006 0.000 3.212 52 C HN -0.294 7.682 8.230 -0.294 0.077 1.118 53 F N -0.934 118.986 119.950 -0.050 0.000 2.449 53 F HA 0.238 4.836 4.527 -0.052 -0.102 0.342 53 F C -0.677 175.133 175.800 0.017 0.000 1.127 53 F CA -0.232 57.757 58.000 -0.020 0.000 0.975 53 F CB 1.663 40.678 39.000 0.025 0.000 1.146 53 F HN -0.081 8.390 8.300 0.284 0.000 0.444 54 H N 4.118 123.220 119.070 0.055 0.000 2.729 54 H HA 0.221 4.750 4.556 -0.045 0.000 0.263 54 H C -1.237 174.105 175.328 0.024 0.000 0.961 54 H CA 0.476 56.504 56.048 -0.033 0.000 1.217 54 H CB 2.700 32.364 29.762 -0.164 0.000 1.447 54 H HN 0.585 8.984 8.280 0.198 0.000 0.496 55 R N -1.277 119.163 120.500 -0.101 0.000 2.422 55 R HA 0.322 4.579 4.340 -0.218 -0.048 0.307 55 R C -2.364 173.959 176.300 0.038 0.000 1.004 55 R CA -0.983 55.052 56.100 -0.108 0.000 0.882 55 R CB 1.281 31.550 30.300 -0.052 0.000 1.164 55 R HN -0.541 7.782 8.270 0.089 0.000 0.489 56 I N 4.819 125.404 120.570 0.024 0.000 2.382 56 I HA 0.405 4.788 4.170 0.107 -0.149 0.285 56 I C -1.671 174.470 176.117 0.039 0.000 1.007 56 I CA -0.603 60.737 61.300 0.067 0.000 1.142 56 I CB 2.370 40.415 38.000 0.075 0.000 1.289 56 I HN 0.869 8.944 8.210 -0.026 0.119 0.453 57 I N 7.059 127.672 120.570 0.072 0.000 2.495 57 I HA 0.518 4.674 4.170 -0.022 0.000 0.277 57 I C -2.772 173.410 176.117 0.107 0.000 1.045 57 I CA -3.250 58.071 61.300 0.036 0.000 1.135 57 I CB 2.163 40.147 38.000 -0.027 0.000 1.241 57 I HN 0.941 9.228 8.210 0.128 0.000 0.469 58 P HA -0.264 4.471 4.420 0.074 -0.270 0.259 58 P C 0.218 177.596 177.300 0.130 0.000 1.163 58 P CA 1.257 64.401 63.100 0.073 0.000 0.760 58 P CB -0.589 31.126 31.700 0.025 0.000 0.762 59 G N 2.490 111.380 108.800 0.150 0.000 2.225 59 G HA2 -0.392 3.840 3.960 0.153 0.000 0.267 59 G HA3 -0.392 3.661 3.960 0.155 0.000 0.267 59 G C -1.418 173.679 174.900 0.328 0.000 1.024 59 G CA 0.913 46.125 45.100 0.186 0.000 0.784 59 G HN 0.454 9.394 8.290 0.124 -0.575 0.507 60 F N -1.341 118.701 119.950 0.154 0.000 1.885 60 F HA 0.337 5.126 4.527 0.436 0.000 0.228 60 F C -2.454 173.461 175.800 0.192 0.000 1.217 60 F CA 0.408 58.556 58.000 0.245 0.000 1.307 60 F CB 2.986 42.074 39.000 0.146 0.000 1.822 60 F HN -0.473 8.171 8.300 0.331 -0.145 0.336 61 M N -6.789 113.047 119.600 0.394 0.000 2.880 61 M HA 0.610 5.442 4.480 0.259 -0.196 0.269 61 M C -2.604 173.853 176.300 0.263 0.000 1.248 61 M CA -1.350 54.117 55.300 0.280 0.000 0.821 61 M CB 3.176 35.895 32.600 0.198 0.000 1.650 61 M HN -0.148 8.418 8.290 0.460 0.000 0.479 62 C N 0.624 120.098 119.300 0.290 0.000 2.409 62 C HA 0.563 5.279 4.460 0.203 -0.134 0.297 62 C C -0.783 174.456 174.990 0.416 0.000 1.083 62 C CA -1.033 58.139 59.018 0.255 0.000 1.515 62 C CB 0.133 27.935 27.740 0.103 0.000 1.869 62 C HN 0.728 9.062 8.230 0.355 0.109 0.413 63 Q N 6.452 126.478 119.800 0.377 0.000 2.314 63 Q HA 0.475 5.285 4.340 0.450 -0.200 0.258 63 Q C -0.999 175.173 176.000 0.288 0.000 0.954 63 Q CA -0.482 55.540 55.803 0.365 0.000 0.890 63 Q CB 2.204 31.109 28.738 0.277 0.000 1.210 63 Q HN 0.764 9.199 8.270 0.274 0.000 0.410 64 G N 1.778 110.606 108.800 0.046 0.000 2.827 64 G HA2 0.731 4.603 3.960 -0.169 0.000 0.296 64 G HA3 0.731 4.291 3.960 -0.768 -0.061 0.296 64 G C -1.921 172.799 174.900 -0.301 0.000 1.362 64 G CA -0.601 44.320 45.100 -0.299 0.000 0.809 64 G HN 0.613 8.892 8.290 -0.019 0.000 0.522 65 G N -2.566 105.921 108.800 -0.522 0.000 2.135 65 G HA2 -0.418 3.221 3.960 -0.534 0.000 0.183 65 G HA3 -0.418 3.761 3.960 0.126 -0.144 0.183 65 G C -0.706 174.153 174.900 -0.068 0.000 1.004 65 G CA 0.024 44.989 45.100 -0.225 0.000 0.677 65 G HN -0.061 7.720 8.290 -0.849 0.000 0.512 66 D N 2.201 122.496 120.400 -0.175 0.000 2.558 66 D HA 0.125 4.684 4.640 -0.135 0.000 0.221 66 D C -0.904 175.393 176.300 -0.004 0.000 1.143 66 D CA -0.107 53.806 54.000 -0.147 0.000 1.010 66 D CB -1.319 39.276 40.800 -0.342 0.000 1.068 66 D HN -0.481 7.715 8.370 -0.289 0.000 0.511 67 F N 1.183 121.067 119.950 -0.111 0.000 2.746 67 F HA 0.201 4.688 4.527 -0.067 0.000 0.297 67 F C -0.753 175.009 175.800 -0.064 0.000 1.113 67 F CA 0.173 58.124 58.000 -0.081 0.000 1.367 67 F CB 0.988 39.942 39.000 -0.076 0.000 1.111 67 F HN -0.448 7.847 8.300 0.075 0.050 0.590 68 T N -5.604 108.748 114.554 -0.336 0.000 3.009 68 T HA -0.010 4.230 4.350 -0.183 0.000 0.267 68 T C -0.695 173.892 174.700 -0.189 0.000 0.942 68 T CA 0.189 62.096 62.100 -0.322 0.000 0.883 68 T CB 1.574 70.089 68.868 -0.588 0.000 1.192 68 T HN 0.192 8.193 8.240 -0.397 0.000 0.524 69 R N 0.787 121.200 120.500 -0.145 0.000 3.003 69 R HA 0.326 4.631 4.340 -0.057 0.000 0.251 69 R C -1.574 174.715 176.300 -0.019 0.000 1.265 69 R CA -1.286 54.762 56.100 -0.086 0.000 1.026 69 R CB 2.586 32.814 30.300 -0.120 0.000 1.307 69 R HN -0.773 7.423 8.270 -0.124 0.000 0.475 70 H N -1.023 117.911 119.070 -0.227 0.000 3.204 70 H HA 0.139 4.540 4.556 -0.329 -0.042 0.240 70 H C -1.627 173.352 175.328 -0.582 0.000 1.259 70 H CA 0.567 56.429 56.048 -0.309 0.000 0.991 70 H CB 1.254 30.916 29.762 -0.167 0.000 2.583 70 H HN 0.273 8.493 8.280 -0.100 0.000 0.638 71 N N -1.730 116.557 118.700 -0.689 0.000 2.073 71 N HA 0.051 4.422 4.740 -0.615 0.000 0.227 71 N C 0.005 175.384 175.510 -0.219 0.000 1.367 71 N CA 0.092 52.849 53.050 -0.488 0.000 0.775 71 N CB 2.015 40.426 38.487 -0.126 0.000 1.234 71 N HN -0.433 7.908 8.380 -0.484 -0.251 0.512 72 G N 0.264 108.912 108.800 -0.254 0.000 2.171 72 G HA2 -0.267 3.981 3.960 0.070 0.000 0.238 72 G HA3 -0.267 3.792 3.960 0.165 0.000 0.238 72 G C -0.139 174.764 174.900 0.005 0.000 1.039 72 G CA 1.044 46.168 45.100 0.040 0.000 0.759 72 G HN -0.090 8.365 8.290 -0.516 -0.474 0.501 73 T N -3.797 110.719 114.554 -0.064 0.000 3.130 73 T HA 0.132 4.477 4.350 -0.009 0.000 0.288 73 T C 0.462 175.106 174.700 -0.093 0.000 0.936 73 T CA -0.801 61.270 62.100 -0.048 0.000 0.897 73 T CB 1.925 70.767 68.868 -0.042 0.000 1.178 73 T HN -0.466 7.972 8.240 -0.134 -0.278 0.543 74 G N 1.363 110.083 108.800 -0.134 0.000 2.667 74 G HA2 -0.164 3.637 3.960 -0.265 0.000 0.250 74 G HA3 -0.164 3.661 3.960 -0.226 0.000 0.250 74 G C -0.850 173.922 174.900 -0.213 0.000 1.212 74 G CA 0.261 45.229 45.100 -0.220 0.000 0.874 74 G HN -0.561 7.896 8.290 -0.137 -0.250 0.561 75 G N -1.147 107.374 108.800 -0.466 0.000 2.721 75 G HA2 -0.237 3.252 3.960 -0.786 0.000 0.686 75 G HA3 -0.237 3.741 3.960 0.030 0.000 0.686 75 G C -2.091 172.744 174.900 -0.107 0.000 1.236 75 G CA -0.604 44.310 45.100 -0.310 0.000 0.786 75 G HN -0.206 7.625 8.290 -0.765 0.000 0.616 76 K N -0.701 119.717 120.400 0.030 0.000 2.579 76 K HA 0.169 4.562 4.320 0.123 0.000 0.284 76 K C -1.958 174.789 176.600 0.245 0.000 0.990 76 K CA -1.659 54.690 56.287 0.102 0.000 0.880 76 K CB 2.811 35.307 32.500 -0.007 0.000 1.488 76 K HN -0.187 8.173 8.250 0.183 0.000 0.425 77 S N -0.020 115.842 115.700 0.270 0.000 2.634 77 S HA 0.092 4.848 4.470 0.265 -0.127 0.261 77 S C 0.982 175.689 174.600 0.177 0.000 1.271 77 S CA -0.257 58.087 58.200 0.240 0.000 0.985 77 S CB 2.198 65.502 63.200 0.174 0.000 0.968 77 S HN 0.440 8.903 8.310 0.256 0.000 0.568 78 I N -6.402 114.192 120.570 0.041 0.000 2.493 78 I HA -0.180 4.075 4.170 0.142 0.000 0.254 78 I C 0.141 176.169 176.117 -0.148 0.000 1.160 78 I CA 1.965 63.219 61.300 -0.077 0.000 1.445 78 I CB -0.158 37.649 38.000 -0.321 0.000 1.086 78 I HN 0.215 8.405 8.210 -0.034 0.000 0.433 79 Y N -0.759 119.525 120.300 -0.026 0.000 2.490 79 Y HA 0.101 4.643 4.550 -0.014 0.000 0.285 79 Y C 0.501 176.413 175.900 0.021 0.000 1.117 79 Y CA 0.140 58.224 58.100 -0.026 0.000 1.262 79 Y CB 0.699 39.105 38.460 -0.090 0.000 1.043 79 Y HN -0.587 7.730 8.280 0.106 0.027 0.553 80 G N -2.747 106.172 108.800 0.198 0.000 2.321 80 G HA2 -0.166 3.866 3.960 0.120 0.000 0.298 80 G HA3 -0.166 3.880 3.960 0.142 0.000 0.298 80 G C -2.602 172.388 174.900 0.149 0.000 1.385 80 G CA -0.506 44.683 45.100 0.149 0.000 0.856 80 G HN -0.844 7.455 8.290 0.201 0.112 0.584 81 E N 1.808 122.068 120.200 0.101 0.000 2.292 81 E HA -0.132 4.262 4.350 0.074 0.000 0.265 81 E C -0.333 176.336 176.600 0.114 0.000 1.093 81 E CA 0.200 56.648 56.400 0.081 0.000 0.922 81 E CB -0.224 29.497 29.700 0.035 0.000 1.001 81 E HN 0.133 8.541 8.360 0.080 0.000 0.444 82 K N 2.298 122.790 120.400 0.152 0.000 1.310 82 K HA -0.470 4.170 4.320 0.235 -0.178 0.650 82 K C -2.003 174.792 176.600 0.325 0.000 2.524 82 K CA 1.308 57.709 56.287 0.190 0.000 1.848 82 K CB -0.631 31.910 32.500 0.067 0.000 2.662 82 K HN -0.087 8.254 8.250 0.151 0.000 0.321 83 F N -3.475 116.491 119.950 0.028 0.000 2.706 83 F HA 0.514 5.042 4.527 0.000 0.000 0.328 83 F C -1.560 174.232 175.800 -0.013 0.000 1.123 83 F CA -2.852 55.149 58.000 0.002 0.000 0.978 83 F CB 2.385 41.379 39.000 -0.009 0.000 1.404 83 F HN 0.042 8.355 8.300 0.022 0.000 0.497 84 E N -0.667 119.548 120.200 0.024 0.000 2.408 84 E HA -0.210 4.209 4.350 -0.100 -0.129 0.259 84 E C -0.322 176.104 176.600 -0.290 0.000 1.110 84 E CA -0.191 56.152 56.400 -0.096 0.000 0.929 84 E CB 0.511 30.215 29.700 0.007 0.000 0.971 84 E HN 0.006 8.498 8.360 0.221 0.000 0.438 85 D N 1.287 121.541 120.400 -0.244 0.000 2.346 85 D HA -0.043 4.351 4.640 -0.410 0.000 0.260 85 D C -0.076 176.089 176.300 -0.225 0.000 1.252 85 D CA 0.369 54.176 54.000 -0.321 0.000 0.895 85 D CB -0.013 40.559 40.800 -0.380 0.000 1.097 85 D HN 0.056 8.678 8.370 -0.143 -0.338 0.489 86 E N 4.782 124.877 120.200 -0.176 0.000 2.033 86 E HA -0.329 4.011 4.350 -0.016 0.000 0.199 86 E C -0.858 175.673 176.600 -0.115 0.000 1.011 86 E CA 2.545 58.899 56.400 -0.076 0.000 0.815 86 E CB 0.441 30.134 29.700 -0.012 0.000 0.755 86 E HN 0.683 8.933 8.360 -0.183 0.000 0.451 87 N N -7.002 111.550 118.700 -0.246 0.000 3.339 87 N HA -0.038 4.687 4.740 -0.024 0.000 0.275 87 N C -2.226 173.017 175.510 -0.444 0.000 1.514 87 N CA -0.372 52.572 53.050 -0.178 0.000 0.879 87 N CB 0.732 39.200 38.487 -0.032 0.000 1.557 87 N HN -0.631 7.536 8.380 -0.354 0.000 0.524 88 F N -4.792 115.141 119.950 -0.029 0.000 2.815 88 F HA 0.434 4.937 4.527 -0.040 0.000 0.335 88 F C 0.412 176.173 175.800 -0.064 0.000 1.179 88 F CA -1.407 56.572 58.000 -0.036 0.000 1.204 88 F CB 0.049 39.043 39.000 -0.010 0.000 1.050 88 F HN 0.227 8.668 8.300 0.235 0.000 0.510 89 I N 1.743 122.330 120.570 0.029 0.000 2.099 89 I HA -0.416 3.755 4.170 0.003 0.000 0.239 89 I C 0.070 176.128 176.117 -0.098 0.000 1.066 89 I CA 4.274 65.555 61.300 -0.032 0.000 1.324 89 I CB 0.137 38.094 38.000 -0.071 0.000 1.037 89 I HN -0.648 7.734 8.210 -0.011 -0.179 0.401 90 L N -1.910 119.200 121.223 -0.187 0.000 2.410 90 L HA -0.095 4.057 4.340 -0.313 0.000 0.273 90 L C -1.079 175.657 176.870 -0.223 0.000 1.144 90 L CA 0.193 54.857 54.840 -0.293 0.000 0.863 90 L CB -0.344 41.443 42.059 -0.452 0.000 1.140 90 L HN -0.265 7.859 8.230 -0.176 0.000 0.463 91 K N 0.447 120.726 120.400 -0.203 0.000 2.306 91 K HA 0.340 4.669 4.320 -0.165 -0.107 0.236 91 K C 0.147 176.622 176.600 -0.209 0.000 1.013 91 K CA -1.985 54.208 56.287 -0.158 0.000 0.857 91 K CB 3.503 35.978 32.500 -0.042 0.000 1.214 91 K HN 0.059 8.195 8.250 -0.191 0.000 0.449 92 H N 2.511 121.541 119.070 -0.066 0.000 2.983 92 H HA 0.061 4.565 4.556 -0.088 0.000 0.222 92 H C 0.768 176.019 175.328 -0.129 0.000 1.828 92 H CA 0.294 56.276 56.048 -0.111 0.000 1.309 92 H CB -2.113 27.544 29.762 -0.174 0.000 1.644 92 H HN 0.590 9.488 8.280 0.110 -0.552 0.561 93 T N -2.354 112.186 114.554 -0.023 0.000 2.962 93 T HA -0.255 4.083 4.350 -0.020 0.000 0.270 93 T C -0.018 174.669 174.700 -0.022 0.000 1.088 93 T CA 1.739 63.825 62.100 -0.024 0.000 1.127 93 T CB 0.621 69.472 68.868 -0.028 0.000 0.883 93 T HN -0.219 7.918 8.240 -0.057 0.069 0.493 94 G N -1.131 107.655 108.800 -0.023 0.000 2.349 94 G HA2 0.173 4.189 3.960 -0.021 0.000 0.294 94 G HA3 0.173 4.131 3.960 -0.004 0.000 0.294 94 G C -3.307 171.590 174.900 -0.006 0.000 1.380 94 G CA -1.172 43.919 45.100 -0.015 0.000 0.811 94 G HN -0.661 7.582 8.290 -0.020 0.035 0.519 95 P HA -0.422 4.119 4.420 0.036 -0.099 0.270 95 P C 0.693 178.005 177.300 0.018 0.000 1.227 95 P CA 0.225 63.340 63.100 0.026 0.000 0.788 95 P CB 0.086 31.807 31.700 0.034 0.000 0.926 96 G N -0.987 107.829 108.800 0.027 0.000 2.189 96 G HA2 -0.557 3.416 3.960 0.021 0.000 0.267 96 G HA3 -0.557 3.398 3.960 -0.009 0.000 0.267 96 G C -0.540 174.362 174.900 0.003 0.000 0.975 96 G CA 0.585 45.691 45.100 0.011 0.000 0.644 96 G HN 0.566 8.885 8.290 0.049 0.000 0.537 97 I N 0.002 120.574 120.570 0.003 0.000 3.079 97 I HA 0.064 4.215 4.170 -0.033 0.000 0.295 97 I C -1.108 174.946 176.117 -0.104 0.000 1.094 97 I CA -0.819 60.460 61.300 -0.036 0.000 1.295 97 I CB 0.580 38.562 38.000 -0.030 0.000 1.443 97 I HN -0.787 7.372 8.210 0.020 0.063 0.607 98 L N 2.014 123.070 121.223 -0.277 0.000 2.464 98 L HA 0.548 4.825 4.340 -0.400 -0.177 0.266 98 L C -2.147 174.353 176.870 -0.616 0.000 0.965 98 L CA -0.447 54.067 54.840 -0.543 0.000 0.833 98 L CB 4.354 45.856 42.059 -0.928 0.000 1.296 98 L HN 0.195 8.270 8.230 -0.257 0.000 0.405 99 S N 2.963 118.299 115.700 -0.607 0.000 2.546 99 S HA 0.621 5.246 4.470 -0.033 -0.175 0.274 99 S C -1.550 172.863 174.600 -0.312 0.000 1.121 99 S CA -1.763 56.200 58.200 -0.396 0.000 0.887 99 S CB 2.658 65.612 63.200 -0.410 0.000 1.094 99 S HN 0.771 8.623 8.310 -0.763 0.000 0.474 100 M N 4.538 124.182 119.600 0.074 0.000 2.251 100 M HA 0.078 4.774 4.480 0.138 -0.134 0.346 100 M C -0.309 176.147 176.300 0.260 0.000 1.499 100 M CA -2.320 53.032 55.300 0.086 0.000 1.128 100 M CB -1.349 31.208 32.600 -0.072 0.000 1.809 100 M HN 0.505 8.774 8.290 0.159 0.117 0.464 101 A N 5.855 128.866 122.820 0.318 0.000 2.477 101 A HA -0.079 4.645 4.320 0.674 0.000 0.246 101 A C -1.517 176.276 177.584 0.349 0.000 1.078 101 A CA 0.867 53.193 52.037 0.481 0.000 0.770 101 A CB 0.496 19.756 19.000 0.433 0.000 1.011 101 A HN 0.378 8.562 8.150 0.264 0.125 0.494 102 N N -1.130 117.794 118.700 0.373 0.000 3.157 102 N HA 0.026 4.949 4.740 0.113 -0.116 0.291 102 N C -1.489 174.108 175.510 0.145 0.000 1.515 102 N CA -0.995 52.154 53.050 0.166 0.000 0.807 102 N CB 1.919 40.437 38.487 0.052 0.000 1.672 102 N HN -0.366 8.353 8.380 0.564 0.000 0.592 103 A N -1.378 121.482 122.820 0.067 0.000 2.500 103 A HA 0.237 4.605 4.320 0.080 0.000 0.267 103 A C -0.807 176.794 177.584 0.028 0.000 1.290 103 A CA -0.683 51.387 52.037 0.054 0.000 0.928 103 A CB 0.652 19.674 19.000 0.037 0.000 1.066 103 A HN 0.072 8.242 8.150 0.032 0.000 0.516 104 G N -1.135 107.665 108.800 0.000 0.000 2.298 104 G HA2 -0.152 3.787 3.960 -0.035 0.000 0.309 104 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.309 104 G C -3.332 171.549 174.900 -0.030 0.000 1.279 104 G CA -0.405 44.683 45.100 -0.020 0.000 1.042 104 G HN -0.727 7.695 8.290 -0.008 -0.137 0.480 105 P HA -0.198 4.377 4.420 0.034 -0.134 0.269 105 P C 0.064 177.355 177.300 -0.014 0.000 1.215 105 P CA -0.419 62.690 63.100 0.014 0.000 0.780 105 P CB 0.296 32.018 31.700 0.036 0.000 0.898 106 N N -1.048 117.629 118.700 -0.038 0.000 2.702 106 N HA -0.430 4.234 4.740 -0.128 0.000 0.255 106 N C -1.220 174.251 175.510 -0.066 0.000 0.983 106 N CA 1.710 54.720 53.050 -0.067 0.000 0.768 106 N CB -1.956 36.517 38.487 -0.024 0.000 0.918 106 N HN 0.560 9.429 8.380 -0.033 -0.509 0.540 107 T N -8.934 105.569 114.554 -0.086 0.000 3.399 107 T HA 0.096 4.428 4.350 -0.030 0.000 0.305 107 T C -0.900 173.759 174.700 -0.069 0.000 0.983 107 T CA -1.275 60.795 62.100 -0.049 0.000 0.967 107 T CB 1.580 70.440 68.868 -0.013 0.000 1.186 107 T HN -0.446 7.718 8.240 -0.109 0.011 0.504 108 N N 0.603 119.184 118.700 -0.198 0.000 2.483 108 N HA 0.033 4.730 4.740 -0.072 0.000 0.269 108 N C -1.250 174.150 175.510 -0.184 0.000 1.209 108 N CA -0.801 52.104 53.050 -0.241 0.000 0.969 108 N CB 1.733 39.957 38.487 -0.439 0.000 1.173 108 N HN -0.958 7.246 8.380 -0.294 0.000 0.475 109 G N -0.909 107.931 108.800 0.066 0.000 4.105 109 G HA2 0.015 4.309 3.960 0.557 0.000 0.172 109 G HA3 0.015 4.108 3.960 0.222 0.000 0.172 109 G C -1.412 173.715 174.900 0.380 0.000 1.315 109 G CA 1.642 46.933 45.100 0.319 0.000 0.994 109 G HN 0.348 8.670 8.290 0.053 0.000 0.441 110 S N 0.432 116.321 115.700 0.314 0.000 2.583 110 S HA 0.037 4.784 4.470 0.461 0.000 0.264 110 S C -0.824 174.031 174.600 0.425 0.000 1.008 110 S CA -0.045 58.412 58.200 0.428 0.000 1.435 110 S CB 0.960 64.493 63.200 0.555 0.000 1.236 110 S HN -0.023 8.428 8.310 0.236 0.000 0.669 111 Q N 1.887 121.857 119.800 0.283 0.000 2.314 111 Q HA 0.296 4.932 4.340 0.218 -0.165 0.258 111 Q C -0.223 175.953 176.000 0.293 0.000 0.954 111 Q CA 0.336 56.284 55.803 0.241 0.000 0.890 111 Q CB 0.857 29.706 28.738 0.186 0.000 1.210 111 Q HN -0.224 8.183 8.270 0.228 0.000 0.410 112 F N 0.000 120.077 119.950 0.211 0.000 2.640 112 F HA 0.857 5.591 4.527 0.008 -0.203 0.324 112 F C -2.705 173.193 175.800 0.163 0.000 1.077 112 F CA -2.986 55.054 58.000 0.067 0.000 0.965 112 F CB 3.703 42.681 39.000 -0.035 0.000 1.351 112 F HN -0.081 8.216 8.300 -0.004 0.000 0.487 113 F N -5.595 114.663 119.950 0.513 0.000 2.576 113 F HA 0.767 5.743 4.527 0.432 -0.190 0.313 113 F C -1.688 174.353 175.800 0.402 0.000 1.078 113 F CA -3.110 55.139 58.000 0.415 0.000 0.921 113 F CB 3.006 42.126 39.000 0.201 0.000 1.232 113 F HN 0.710 8.799 8.300 -0.351 0.000 0.459 114 I N 0.695 121.572 120.570 0.512 0.000 2.379 114 I HA 0.142 4.497 4.170 0.108 -0.120 0.290 114 I C 0.576 176.898 176.117 0.341 0.000 1.063 114 I CA -0.705 60.773 61.300 0.296 0.000 1.351 114 I CB -0.175 38.013 38.000 0.312 0.000 1.410 114 I HN 0.423 8.866 8.210 0.580 0.114 0.505 115 C N 10.099 129.563 119.300 0.273 0.000 2.638 115 C HA -0.148 4.485 4.460 0.289 0.000 0.410 115 C C 1.288 176.363 174.990 0.142 0.000 1.404 115 C CA 1.235 60.391 59.018 0.230 0.000 1.651 115 C CB -0.646 27.181 27.740 0.144 0.000 2.495 115 C HN 0.783 8.978 8.230 0.133 0.115 0.606 116 T N 0.110 114.748 114.554 0.139 0.000 3.215 116 T HA 0.091 4.495 4.350 0.090 0.000 0.271 116 T C -1.262 173.502 174.700 0.106 0.000 1.012 116 T CA -0.869 61.300 62.100 0.116 0.000 0.899 116 T CB -0.134 68.813 68.868 0.132 0.000 1.089 116 T HN 0.423 8.649 8.240 0.156 0.107 0.552 117 A N -0.119 122.742 122.820 0.068 0.000 2.536 117 A HA 0.192 4.549 4.320 0.061 0.000 0.293 117 A C -2.205 175.341 177.584 -0.064 0.000 1.119 117 A CA -0.867 51.202 52.037 0.054 0.000 0.654 117 A CB 2.681 21.788 19.000 0.178 0.000 1.291 117 A HN -0.646 7.440 8.150 0.036 0.085 0.439 118 K N 0.862 121.219 120.400 -0.072 0.000 2.163 118 K HA -0.151 4.294 4.320 -0.132 -0.204 0.267 118 K C 0.691 176.945 176.600 -0.578 0.000 1.098 118 K CA 0.705 56.888 56.287 -0.173 0.000 1.062 118 K CB -0.811 31.652 32.500 -0.062 0.000 1.033 118 K HN 0.170 8.427 8.250 0.011 0.000 0.396 119 T N 5.902 119.983 114.554 -0.789 0.000 3.820 119 T HA 0.137 2.344 4.350 -3.572 0.000 0.224 119 T C 0.155 174.027 174.700 -1.379 0.000 0.869 119 T CA -1.212 59.814 62.100 -1.791 0.000 0.932 119 T CB -1.494 66.618 68.868 -1.260 0.000 1.259 119 T HN 0.163 8.160 8.240 -0.406 0.000 0.676 120 E N 2.682 122.405 120.200 -0.795 0.000 2.333 120 E HA -0.173 4.273 4.350 -0.162 -0.194 0.198 120 E C 1.662 178.149 176.600 -0.189 0.000 1.007 120 E CA 2.495 58.721 56.400 -0.291 0.000 0.845 120 E CB -1.320 28.336 29.700 -0.075 0.000 0.766 120 E HN -0.279 7.559 8.360 -0.725 0.087 0.507 121 W N -2.783 118.458 121.300 -0.097 0.000 2.525 121 W HA -0.165 4.476 4.660 -0.031 0.000 0.259 121 W C 0.393 176.865 176.519 -0.079 0.000 1.253 121 W CA 0.903 58.204 57.345 -0.074 0.000 1.262 121 W CB -0.674 28.742 29.460 -0.073 0.000 1.122 121 W HN -0.274 7.356 8.180 -0.812 0.063 0.607 122 L N -3.197 117.785 121.223 -0.402 0.000 2.607 122 L HA 0.113 4.483 4.340 0.049 0.000 0.228 122 L C -0.199 176.609 176.870 -0.103 0.000 1.123 122 L CA -0.456 54.221 54.840 -0.272 0.000 0.890 122 L CB -0.317 41.361 42.059 -0.635 0.000 1.103 122 L HN 0.033 7.556 8.230 -0.899 0.167 0.468 123 D N 0.224 120.621 120.400 -0.004 0.000 2.417 123 D HA -0.147 4.844 4.640 0.586 0.000 0.250 123 D C 0.965 177.372 176.300 0.178 0.000 1.166 123 D CA 2.049 56.213 54.000 0.272 0.000 0.881 123 D CB 0.362 41.271 40.800 0.183 0.000 1.164 123 D HN -0.599 7.523 8.370 -0.102 0.186 0.467 124 G N 3.326 112.278 108.800 0.252 0.000 2.176 124 G HA2 -0.440 3.249 3.960 -0.452 0.000 0.253 124 G HA3 -0.440 3.428 3.960 -0.153 0.000 0.253 124 G C -0.008 174.972 174.900 0.133 0.000 0.979 124 G CA 1.213 46.288 45.100 -0.042 0.000 0.641 124 G HN 0.733 9.310 8.290 0.479 0.000 0.530 125 K N -1.370 119.211 120.400 0.302 0.000 2.435 125 K HA 0.270 4.647 4.320 0.095 0.000 0.199 125 K C -0.787 175.786 176.600 -0.045 0.000 1.153 125 K CA 0.010 56.370 56.287 0.122 0.000 0.974 125 K CB 2.447 34.971 32.500 0.040 0.000 0.997 125 K HN -0.075 8.228 8.250 0.357 0.162 0.547 126 H N -3.707 115.611 119.070 0.413 0.000 2.895 126 H HA 0.281 4.953 4.556 0.194 0.000 0.373 126 H C -1.139 174.272 175.328 0.138 0.000 1.174 126 H CA -1.116 55.118 56.048 0.310 0.000 1.144 126 H CB 3.969 34.027 29.762 0.494 0.000 1.793 126 H HN -0.767 7.886 8.280 0.621 0.000 0.551 127 V N 3.843 123.799 119.914 0.071 0.000 2.356 127 V HA -0.039 3.922 4.120 -0.264 0.000 0.258 127 V C -0.202 175.896 176.094 0.006 0.000 1.065 127 V CA -0.301 61.933 62.300 -0.110 0.000 0.935 127 V CB -0.531 31.185 31.823 -0.178 0.000 1.061 127 V HN 0.317 8.587 8.190 0.133 0.000 0.484 128 V N 8.870 128.698 119.914 -0.143 0.000 2.540 128 V HA -0.212 3.964 4.120 -0.194 -0.172 0.297 128 V C -0.291 175.820 176.094 0.028 0.000 1.024 128 V CA 2.095 64.283 62.300 -0.186 0.000 1.105 128 V CB -0.339 31.250 31.823 -0.390 0.000 0.938 128 V HN 0.249 8.314 8.190 -0.208 0.000 0.482 129 F N 1.989 121.885 119.950 -0.091 0.000 2.974 129 F HA 0.377 4.980 4.527 0.126 0.000 0.357 129 F C -2.195 173.677 175.800 0.121 0.000 1.114 129 F CA -1.501 56.526 58.000 0.045 0.000 1.099 129 F CB 2.409 41.394 39.000 -0.025 0.000 1.205 129 F HN 0.487 8.671 8.300 -0.194 0.000 0.535 130 G N -0.762 107.638 108.800 -0.667 0.000 2.721 130 G HA2 0.622 4.251 3.960 -0.676 0.000 0.296 130 G HA3 0.622 3.926 3.960 -1.105 -0.007 0.296 130 G C -3.241 171.411 174.900 -0.414 0.000 1.383 130 G CA -0.073 44.594 45.100 -0.722 0.000 0.788 130 G HN -0.387 7.550 8.290 -0.588 0.000 0.500 131 K N -3.784 116.374 120.400 -0.404 0.000 2.532 131 K HA 0.673 5.043 4.320 -0.119 -0.121 0.265 131 K C -1.100 175.475 176.600 -0.042 0.000 0.948 131 K CA -1.544 54.639 56.287 -0.173 0.000 0.842 131 K CB 4.204 36.626 32.500 -0.130 0.000 1.392 131 K HN 0.370 8.336 8.250 -0.474 0.000 0.436 132 V N 2.389 122.304 119.914 0.001 0.000 2.540 132 V HA -0.303 3.671 4.120 -0.438 -0.117 0.297 132 V C -0.103 175.881 176.094 -0.183 0.000 1.024 132 V CA 2.022 64.202 62.300 -0.200 0.000 1.105 132 V CB -0.586 31.096 31.823 -0.236 0.000 0.938 132 V HN 0.628 8.691 8.190 -0.018 0.116 0.482 133 K N 7.938 128.214 120.400 -0.207 0.000 2.044 133 K HA -0.056 4.196 4.320 -0.113 0.000 0.204 133 K C 0.418 176.934 176.600 -0.140 0.000 1.045 133 K CA 1.607 57.813 56.287 -0.136 0.000 0.951 133 K CB 1.098 33.547 32.500 -0.085 0.000 0.738 133 K HN 0.717 8.653 8.250 -0.315 0.125 0.443 134 E N -4.624 115.460 120.200 -0.192 0.000 2.433 134 E HA 0.159 4.441 4.350 -0.114 0.000 0.278 134 E C -0.975 175.513 176.600 -0.187 0.000 0.976 134 E CA -0.482 55.833 56.400 -0.141 0.000 0.793 134 E CB 3.804 33.458 29.700 -0.075 0.000 1.311 134 E HN -0.268 7.815 8.360 -0.267 0.117 0.460 135 G N 1.381 110.114 108.800 -0.112 0.000 2.176 135 G HA2 -0.352 3.580 3.960 -0.046 0.000 0.252 135 G HA3 -0.352 3.558 3.960 -0.083 0.000 0.252 135 G C 0.730 175.561 174.900 -0.115 0.000 1.024 135 G CA 1.258 46.304 45.100 -0.091 0.000 0.755 135 G HN 0.635 8.879 8.290 -0.077 0.000 0.507 136 M N 0.488 120.017 119.600 -0.118 0.000 2.149 136 M HA -0.408 4.003 4.480 -0.115 0.000 0.261 136 M C 0.438 176.712 176.300 -0.044 0.000 1.064 136 M CA 2.746 57.991 55.300 -0.090 0.000 1.102 136 M CB -0.538 32.017 32.600 -0.075 0.000 1.369 136 M HN 0.051 8.249 8.290 -0.111 0.025 0.408 137 N N -1.439 117.242 118.700 -0.031 0.000 2.289 137 N HA -0.275 4.460 4.740 -0.010 0.000 0.184 137 N C 1.915 177.428 175.510 0.004 0.000 1.016 137 N CA 2.677 55.720 53.050 -0.011 0.000 0.872 137 N CB -0.750 37.733 38.487 -0.007 0.000 0.973 137 N HN 0.086 8.443 8.380 -0.037 0.000 0.433 138 I N -0.639 119.934 120.570 0.006 0.000 2.406 138 I HA -0.237 3.971 4.170 0.062 0.000 0.249 138 I C 1.318 177.454 176.117 0.031 0.000 1.122 138 I CA 1.221 62.542 61.300 0.036 0.000 1.431 138 I CB -1.171 36.854 38.000 0.042 0.000 1.087 138 I HN -0.325 7.697 8.210 -0.016 0.178 0.424 139 V N 2.041 121.952 119.914 -0.005 0.000 2.407 139 V HA -0.400 3.707 4.120 -0.023 0.000 0.248 139 V C 2.591 178.691 176.094 0.011 0.000 1.055 139 V CA 3.846 66.141 62.300 -0.007 0.000 1.049 139 V CB -1.333 30.484 31.823 -0.009 0.000 0.662 139 V HN -0.228 7.865 8.190 -0.029 0.080 0.455 140 E N -1.417 118.787 120.200 0.007 0.000 2.153 140 E HA -0.339 4.015 4.350 0.006 0.000 0.194 140 E C 2.363 178.955 176.600 -0.014 0.000 0.988 140 E CA 3.120 59.520 56.400 0.001 0.000 0.811 140 E CB -0.526 29.171 29.700 -0.005 0.000 0.746 140 E HN 0.008 8.367 8.360 -0.001 0.000 0.466 141 A N -0.913 121.913 122.820 0.010 0.000 1.897 141 A HA -0.174 4.074 4.320 -0.120 0.000 0.215 141 A C 2.200 179.838 177.584 0.090 0.000 1.181 141 A CA 2.678 54.718 52.037 0.005 0.000 0.620 141 A CB -0.705 18.372 19.000 0.128 0.000 0.821 141 A HN -0.840 7.191 8.150 0.033 0.138 0.443 142 M N -1.519 118.190 119.600 0.182 0.000 2.106 142 M HA -0.501 4.255 4.480 0.460 0.000 0.259 142 M C 2.997 179.388 176.300 0.151 0.000 1.068 142 M CA 4.019 59.454 55.300 0.225 0.000 1.100 142 M CB -0.122 32.494 32.600 0.027 0.000 1.351 142 M HN 0.261 8.446 8.290 0.115 0.174 0.404 143 E N -2.486 117.746 120.200 0.052 0.000 2.153 143 E HA -0.350 4.030 4.350 0.050 0.000 0.194 143 E C 2.350 178.932 176.600 -0.030 0.000 0.988 143 E CA 2.950 59.365 56.400 0.026 0.000 0.811 143 E CB -0.357 29.358 29.700 0.024 0.000 0.746 143 E HN -0.027 8.355 8.360 0.037 0.000 0.466 144 R N -0.257 120.154 120.500 -0.149 0.000 2.120 144 R HA -0.218 4.012 4.340 -0.184 0.000 0.234 144 R C 1.225 177.348 176.300 -0.294 0.000 1.123 144 R CA 2.233 58.153 56.100 -0.300 0.000 0.975 144 R CB -0.485 29.530 30.300 -0.474 0.000 0.866 144 R HN -0.265 7.769 8.270 -0.152 0.145 0.446 145 F N -2.958 116.997 119.950 0.008 0.000 2.732 145 F HA 0.201 4.736 4.527 0.012 0.000 0.303 145 F C 0.591 176.397 175.800 0.010 0.000 1.110 145 F CA -0.203 57.804 58.000 0.012 0.000 1.355 145 F CB -0.304 38.707 39.000 0.017 0.000 1.081 145 F HN -0.723 7.436 8.300 -0.015 0.132 0.565 146 G N -0.553 108.326 108.800 0.132 0.000 2.624 146 G HA2 0.205 4.216 3.960 0.084 0.000 0.217 146 G HA3 0.205 4.276 3.960 0.056 -0.077 0.217 146 G C -1.006 173.918 174.900 0.040 0.000 1.506 146 G CA -0.205 44.940 45.100 0.076 0.000 1.072 146 G HN -0.065 8.062 8.290 0.077 0.210 0.568 147 S N -1.229 114.475 115.700 0.006 0.000 4.193 147 S HA 0.175 4.640 4.470 -0.007 0.000 0.211 147 S C 0.537 175.116 174.600 -0.036 0.000 1.162 147 S CA 1.070 59.262 58.200 -0.013 0.000 1.039 147 S CB 2.402 65.592 63.200 -0.016 0.000 1.371 147 S HN -0.013 8.297 8.310 -0.000 0.000 0.550 148 R N -1.724 118.740 120.500 -0.059 0.000 1.511 148 R HA -0.280 3.988 4.340 -0.119 0.000 0.206 148 R C -0.550 175.671 176.300 -0.131 0.000 0.595 148 R CA 1.866 57.902 56.100 -0.106 0.000 2.641 148 R CB -0.679 29.556 30.300 -0.108 0.000 1.275 148 R HN 0.024 8.323 8.270 -0.054 -0.062 0.438 149 N N 0.161 118.803 118.700 -0.097 0.000 2.575 149 N HA -0.074 4.597 4.740 -0.114 0.000 0.192 149 N C 1.398 176.846 175.510 -0.104 0.000 1.200 149 N CA 0.454 53.446 53.050 -0.096 0.000 0.897 149 N CB -0.394 38.052 38.487 -0.068 0.000 0.990 149 N HN 0.042 8.377 8.380 -0.075 0.000 0.449 150 G N -0.239 108.499 108.800 -0.103 0.000 2.550 150 G HA2 -0.519 3.509 3.960 -0.081 0.000 0.233 150 G HA3 -0.519 3.351 3.960 -0.149 0.000 0.233 150 G C -0.766 174.053 174.900 -0.135 0.000 1.170 150 G CA 0.286 45.316 45.100 -0.117 0.000 0.693 150 G HN 0.026 8.243 8.290 -0.091 0.018 0.512 151 K N 4.258 124.577 120.400 -0.135 0.000 2.436 151 K HA -0.099 4.129 4.320 -0.152 0.000 0.282 151 K C -0.062 176.519 176.600 -0.031 0.000 1.044 151 K CA -0.306 55.922 56.287 -0.098 0.000 1.028 151 K CB 0.524 32.991 32.500 -0.055 0.000 0.919 151 K HN -0.271 7.767 8.250 -0.116 0.143 0.474 152 T N 3.909 118.464 114.554 0.001 0.000 2.813 152 T HA -0.022 4.358 4.350 0.050 0.000 0.297 152 T C 0.266 175.003 174.700 0.062 0.000 1.036 152 T CA -0.342 61.787 62.100 0.049 0.000 1.044 152 T CB 0.513 69.427 68.868 0.077 0.000 0.993 152 T HN 0.262 8.500 8.240 -0.004 0.000 0.535 153 S N -0.553 115.205 115.700 0.097 0.000 2.558 153 S HA -0.059 4.456 4.470 0.075 0.000 0.217 153 S C -0.022 174.653 174.600 0.124 0.000 0.975 153 S CA 1.509 59.773 58.200 0.107 0.000 0.912 153 S CB 0.897 64.167 63.200 0.117 0.000 0.776 153 S HN 0.601 8.864 8.310 0.130 0.125 0.526 154 K N 0.505 120.975 120.400 0.117 0.000 2.546 154 K HA 0.111 4.450 4.320 0.032 0.000 0.264 154 K C -2.018 174.594 176.600 0.020 0.000 0.937 154 K CA -0.427 55.879 56.287 0.032 0.000 0.833 154 K CB 3.537 35.995 32.500 -0.070 0.000 1.378 154 K HN -0.776 7.509 8.250 0.134 0.045 0.432 155 K N 4.981 125.389 120.400 0.013 0.000 2.349 155 K HA 0.077 4.449 4.320 0.086 0.000 0.288 155 K C -1.568 175.060 176.600 0.047 0.000 1.058 155 K CA -0.275 56.045 56.287 0.055 0.000 0.953 155 K CB 0.228 32.766 32.500 0.064 0.000 0.997 155 K HN 0.552 9.217 8.250 -0.010 -0.421 0.477 156 I N 7.711 128.348 120.570 0.112 0.000 2.378 156 I HA 0.403 4.762 4.170 0.080 -0.140 0.291 156 I C -1.240 175.054 176.117 0.296 0.000 0.992 156 I CA -0.747 60.645 61.300 0.153 0.000 1.154 156 I CB 2.700 40.775 38.000 0.125 0.000 1.315 156 I HN 0.375 8.671 8.210 0.143 0.000 0.448 157 T N 5.902 120.618 114.554 0.270 0.000 2.778 157 T HA 0.459 4.935 4.350 0.211 0.000 0.293 157 T C -1.655 173.222 174.700 0.295 0.000 1.144 157 T CA -1.771 60.469 62.100 0.233 0.000 1.010 157 T CB 2.817 71.764 68.868 0.131 0.000 1.325 157 T HN 0.776 9.132 8.240 0.193 0.000 0.515 158 I N 1.111 121.824 120.570 0.239 0.000 2.411 158 I HA 0.353 4.889 4.170 0.371 -0.143 0.284 158 I C -0.520 175.719 176.117 0.203 0.000 1.012 158 I CA -0.982 60.500 61.300 0.304 0.000 1.119 158 I CB 1.724 39.951 38.000 0.378 0.000 1.261 158 I HN 0.229 8.529 8.210 0.150 0.000 0.448 159 A N 9.058 131.995 122.820 0.196 0.000 1.873 159 A HA -0.182 4.206 4.320 0.114 0.000 0.215 159 A C -0.386 177.285 177.584 0.145 0.000 1.186 159 A CA 2.400 54.525 52.037 0.146 0.000 0.616 159 A CB 0.366 19.448 19.000 0.138 0.000 0.823 159 A HN 0.673 8.962 8.150 0.231 0.000 0.442 160 D N -3.862 116.652 120.400 0.191 0.000 2.609 160 D HA 0.230 4.929 4.640 0.098 0.000 0.239 160 D C -2.628 173.720 176.300 0.080 0.000 1.229 160 D CA -1.056 53.042 54.000 0.164 0.000 0.808 160 D CB 2.871 43.817 40.800 0.243 0.000 1.448 160 D HN -0.639 7.878 8.370 0.245 0.000 0.433 161 C N -2.804 116.341 119.300 -0.258 0.000 3.312 161 C HA 0.720 4.231 4.460 -1.751 -0.102 0.332 161 C C -2.035 172.247 174.990 -1.179 0.000 1.340 161 C CA -2.590 55.808 59.018 -1.034 0.000 1.265 161 C CB 4.478 31.775 27.740 -0.738 0.000 1.563 161 C HN 0.143 8.283 8.230 -0.150 0.000 0.471 162 G N -1.767 106.021 108.800 -1.687 0.000 2.340 162 G HA2 0.112 3.784 3.960 -0.479 0.000 0.299 162 G HA3 0.112 3.856 3.960 -0.360 0.000 0.299 162 G C -3.162 171.442 174.900 -0.492 0.000 1.291 162 G CA 0.179 44.812 45.100 -0.779 0.000 0.841 162 G HN -0.238 6.712 8.290 -2.234 0.000 0.500 163 Q N -0.332 119.428 119.800 -0.067 0.000 2.214 163 Q HA 0.261 4.695 4.340 -0.033 -0.114 0.251 163 Q C -0.663 175.444 176.000 0.179 0.000 0.936 163 Q CA -0.680 55.134 55.803 0.020 0.000 0.894 163 Q CB 2.209 30.940 28.738 -0.012 0.000 1.252 163 Q HN 0.184 8.462 8.270 0.014 0.000 0.448 164 L N 4.189 125.496 121.223 0.140 0.000 3.186 164 L HA 0.367 4.765 4.340 0.098 0.000 0.292 164 L C -1.047 175.854 176.870 0.053 0.000 1.303 164 L CA -1.146 53.758 54.840 0.108 0.000 0.940 164 L CB -0.101 42.027 42.059 0.116 0.000 1.358 164 L HN 0.765 8.917 8.230 0.094 0.134 0.581 165 E N 0.000 120.224 120.200 0.039 0.000 2.725 165 E HA 0.000 4.361 4.350 0.019 0.000 0.291 165 E CA 0.000 56.412 56.400 0.020 0.000 0.976 165 E CB 0.000 29.708 29.700 0.013 0.000 0.812 165 E HN 0.000 8.310 8.360 0.046 0.077 0.440