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 2e35_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TPPASYLIRK AAGLEKGAHK PGREKVGRIT DATA SEQUENCE WEQVLEIAKQ KMPDLNTTDL EAAARMIAGS ARSMGVEVVG APEVKDA 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 4.506 4.480 0.043 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 K N 0.385 120.856 120.400 0.119 0.000 2.615 2 K HA 0.306 4.853 4.320 0.378 0.000 0.249 2 K C -1.528 175.202 176.600 0.217 0.000 0.977 2 K CA -0.058 56.388 56.287 0.264 0.000 0.833 2 K CB 1.324 33.949 32.500 0.208 0.000 1.208 2 K HN -0.015 8.286 8.250 0.085 0.000 0.443 3 K N 3.601 124.078 120.400 0.130 0.000 2.619 3 K HA 0.134 4.354 4.320 -0.167 0.000 0.251 3 K C -1.954 174.098 176.600 -0.915 0.000 0.987 3 K CA -0.423 55.711 56.287 -0.254 0.000 0.844 3 K CB 2.309 34.730 32.500 -0.131 0.000 1.237 3 K HN 0.240 8.701 8.250 0.352 0.000 0.447 4 V N 4.432 123.725 119.914 -1.034 0.000 2.775 4 V HA -0.001 2.979 4.120 -1.900 0.000 0.299 4 V C -0.780 175.034 176.094 -0.467 0.000 1.062 4 V CA 0.487 62.128 62.300 -1.099 0.000 1.063 4 V CB 0.975 32.499 31.823 -0.499 0.000 0.994 4 V HN 0.325 8.169 8.190 -0.577 0.000 0.483 5 V N 2.477 122.202 119.914 -0.314 0.000 3.212 5 V HA 0.371 4.398 4.120 -0.155 0.000 0.244 5 V C -0.523 175.510 176.094 -0.101 0.000 1.151 5 V CA -0.082 62.123 62.300 -0.159 0.000 1.119 5 V CB 1.068 32.829 31.823 -0.103 0.000 0.838 5 V HN 0.308 8.312 8.190 -0.309 0.000 0.470 6 A N 1.558 124.329 122.820 -0.081 0.000 2.442 6 A HA 0.335 4.619 4.320 -0.061 0.000 0.284 6 A C -2.928 174.630 177.584 -0.044 0.000 1.058 6 A CA -0.145 51.858 52.037 -0.056 0.000 0.738 6 A CB 2.779 21.753 19.000 -0.043 0.000 1.242 6 A HN -0.143 7.958 8.150 -0.083 0.000 0.421 7 V N 5.908 125.792 119.914 -0.051 0.000 2.304 7 V HA 0.673 4.974 4.120 -0.028 -0.199 0.278 7 V C -1.209 174.836 176.094 -0.081 0.000 1.018 7 V CA -2.710 59.563 62.300 -0.044 0.000 0.814 7 V CB 1.433 33.243 31.823 -0.022 0.000 1.021 7 V HN 0.244 8.400 8.190 -0.056 0.000 0.440 8 V N 10.672 130.507 119.914 -0.131 0.000 2.415 8 V HA -0.052 3.993 4.120 -0.125 0.000 0.267 8 V C -1.604 174.393 176.094 -0.161 0.000 1.042 8 V CA -0.461 61.741 62.300 -0.164 0.000 1.000 8 V CB -0.866 30.809 31.823 -0.247 0.000 1.015 8 V HN 0.428 8.530 8.190 -0.147 0.000 0.478 9 K N 8.495 128.830 120.400 -0.109 0.000 2.389 9 K HA 0.610 5.125 4.320 -0.094 -0.251 0.261 9 K C -1.814 174.740 176.600 -0.076 0.000 1.014 9 K CA -1.378 54.857 56.287 -0.086 0.000 0.920 9 K CB 0.948 33.413 32.500 -0.060 0.000 1.149 9 K HN 0.016 8.210 8.250 -0.093 0.000 0.444 10 L N 5.348 126.525 121.223 -0.077 0.000 2.630 10 L HA 0.349 4.665 4.340 -0.040 0.000 0.258 10 L C -2.543 174.313 176.870 -0.023 0.000 1.072 10 L CA -1.235 53.574 54.840 -0.051 0.000 0.885 10 L CB 4.861 46.882 42.059 -0.063 0.000 1.502 10 L HN 0.291 8.365 8.230 -0.091 0.102 0.406 11 Q N -0.242 119.556 119.800 -0.004 0.000 2.347 11 Q HA 0.420 4.938 4.340 0.055 -0.144 0.262 11 Q C -1.298 174.721 176.000 0.032 0.000 0.980 11 Q CA -2.096 53.726 55.803 0.032 0.000 0.867 11 Q CB 0.888 29.647 28.738 0.035 0.000 1.242 11 Q HN 0.018 8.282 8.270 -0.010 0.000 0.453 12 L N 5.232 126.487 121.223 0.054 0.000 2.330 12 L HA 0.548 4.891 4.340 0.004 0.000 0.271 12 L C -2.080 174.882 176.870 0.154 0.000 1.013 12 L CA -3.085 51.769 54.840 0.024 0.000 0.816 12 L CB 2.267 44.214 42.059 -0.188 0.000 1.287 12 L HN 0.394 8.683 8.230 0.098 0.000 0.435 13 P HA 0.074 4.662 4.420 0.130 -0.090 0.269 13 P C -1.490 175.978 177.300 0.279 0.000 1.263 13 P CA -0.622 62.572 63.100 0.157 0.000 0.813 13 P CB -0.769 30.983 31.700 0.087 0.000 0.868 14 A N 4.825 127.792 122.820 0.245 0.000 2.492 14 A HA -0.191 4.230 4.320 0.169 0.000 0.254 14 A C 0.280 177.889 177.584 0.043 0.000 1.091 14 A CA 0.379 52.494 52.037 0.130 0.000 0.768 14 A CB -0.039 18.975 19.000 0.023 0.000 1.028 14 A HN 1.139 9.274 8.150 0.191 0.130 0.498 15 G N 2.455 111.249 108.800 -0.010 0.000 2.272 15 G HA2 -0.350 3.593 3.960 -0.029 0.000 0.280 15 G HA3 -0.350 3.596 3.960 -0.024 0.000 0.280 15 G C -0.776 174.141 174.900 0.028 0.000 1.067 15 G CA 1.146 46.240 45.100 -0.010 0.000 0.902 15 G HN 0.590 8.835 8.290 -0.074 0.000 0.500 16 K N -4.267 116.171 120.400 0.063 0.000 2.425 16 K HA -0.101 4.234 4.320 0.025 0.000 0.135 16 K C -1.843 174.784 176.600 0.045 0.000 1.602 16 K CA -0.029 56.285 56.287 0.044 0.000 1.046 16 K CB 1.138 33.662 32.500 0.040 0.000 1.562 16 K HN -0.439 7.876 8.250 0.108 0.000 0.415 17 A N -0.308 122.557 122.820 0.075 0.000 2.331 17 A HA 0.188 4.495 4.320 -0.021 0.000 0.283 17 A C -1.159 176.391 177.584 -0.057 0.000 1.142 17 A CA 0.048 52.084 52.037 -0.001 0.000 0.812 17 A CB 1.080 20.066 19.000 -0.025 0.000 1.074 17 A HN -0.397 7.832 8.150 0.133 0.000 0.497 18 T N 0.106 114.606 114.554 -0.091 0.000 2.932 18 T HA 0.373 4.677 4.350 -0.076 0.000 0.289 18 T C -0.786 173.837 174.700 -0.128 0.000 1.039 18 T CA -3.770 58.278 62.100 -0.087 0.000 1.024 18 T CB 0.496 69.334 68.868 -0.051 0.000 1.090 18 T HN -0.323 7.862 8.240 -0.091 0.000 0.496 19 P HA -0.221 4.117 4.420 -0.138 0.000 0.247 19 P C -1.521 175.737 177.300 -0.070 0.000 1.215 19 P CA 0.556 63.597 63.100 -0.097 0.000 0.752 19 P CB -1.205 30.461 31.700 -0.055 0.000 0.927 20 A N -1.288 121.489 122.820 -0.072 0.000 3.253 20 A HA 0.365 4.666 4.320 -0.033 0.000 0.290 20 A C -2.422 175.134 177.584 -0.047 0.000 0.950 20 A CA -2.279 49.731 52.037 -0.045 0.000 0.986 20 A CB -0.236 18.745 19.000 -0.032 0.000 1.104 20 A HN -0.144 7.768 8.150 -0.087 0.186 0.481 21 P HA 0.221 4.604 4.420 -0.061 0.000 0.274 21 P C -1.265 176.024 177.300 -0.019 0.000 1.260 21 P CA -1.452 61.620 63.100 -0.045 0.000 0.793 21 P CB -0.872 30.814 31.700 -0.024 0.000 1.048 22 P HA -0.159 4.251 4.420 -0.015 0.000 0.216 22 P C 0.294 177.585 177.300 -0.015 0.000 1.150 22 P CA 1.729 64.820 63.100 -0.015 0.000 0.837 22 P CB -0.016 31.675 31.700 -0.016 0.000 0.786 23 V N -1.799 118.107 119.914 -0.013 0.000 2.256 23 V HA -0.141 3.961 4.120 -0.030 0.000 0.240 23 V C 2.116 178.201 176.094 -0.015 0.000 1.036 23 V CA 1.530 63.816 62.300 -0.024 0.000 1.008 23 V CB -0.497 31.299 31.823 -0.045 0.000 0.648 23 V HN -0.229 7.947 8.190 -0.004 0.012 0.453 24 G N -0.103 108.701 108.800 0.008 0.000 2.805 24 G HA2 -0.370 3.613 3.960 0.039 0.000 0.360 24 G HA3 -0.370 3.592 3.960 0.004 0.000 0.360 24 G C -0.991 173.903 174.900 -0.009 0.000 1.164 24 G CA 2.477 47.584 45.100 0.011 0.000 0.954 24 G HN 0.102 8.412 8.290 0.035 0.000 0.597 25 P HA -0.219 4.193 4.420 -0.014 0.000 0.217 25 P C -0.299 176.985 177.300 -0.027 0.000 1.148 25 P CA 2.136 65.225 63.100 -0.017 0.000 0.834 25 P CB -0.255 31.436 31.700 -0.015 0.000 0.783 26 A N -5.685 117.114 122.820 -0.035 0.000 2.251 26 A HA -0.039 4.256 4.320 -0.042 0.000 0.209 26 A C 0.515 178.055 177.584 -0.074 0.000 1.187 26 A CA 0.802 52.810 52.037 -0.048 0.000 0.823 26 A CB 0.058 19.029 19.000 -0.048 0.000 0.846 26 A HN -0.019 7.979 8.150 -0.031 0.133 0.486 27 L N -1.611 119.564 121.223 -0.080 0.000 2.362 27 L HA 0.057 4.288 4.340 -0.181 0.000 0.204 27 L C 0.604 177.393 176.870 -0.135 0.000 1.060 27 L CA 0.538 55.292 54.840 -0.143 0.000 0.827 27 L CB 1.667 43.640 42.059 -0.144 0.000 1.027 27 L HN 0.549 8.515 8.230 -0.054 0.232 0.474 28 G N -1.574 107.182 108.800 -0.074 0.000 2.729 28 G HA2 -0.248 3.675 3.960 -0.063 0.000 0.275 28 G HA3 -0.248 3.699 3.960 -0.022 0.000 0.275 28 G C -0.607 174.273 174.900 -0.033 0.000 0.677 28 G CA 1.110 46.181 45.100 -0.049 0.000 2.102 28 G HN -0.240 8.021 8.290 -0.049 0.000 0.567 29 Q N 0.504 120.275 119.800 -0.048 0.000 2.084 29 Q HA 0.160 4.505 4.340 0.008 0.000 0.230 29 Q C -0.529 175.503 176.000 0.053 0.000 0.806 29 Q CA -0.286 55.515 55.803 -0.004 0.000 1.083 29 Q CB 1.408 30.131 28.738 -0.024 0.000 1.208 29 Q HN 0.371 8.524 8.270 -0.110 0.051 0.462 30 H N -5.019 114.082 119.070 0.052 0.000 3.058 30 H HA 0.297 4.942 4.556 0.147 0.000 0.266 30 H C -1.020 174.410 175.328 0.170 0.000 1.135 30 H CA -1.413 54.726 56.048 0.151 0.000 1.174 30 H CB 0.846 30.766 29.762 0.262 0.000 1.581 30 H HN -0.399 7.924 8.280 0.072 0.000 0.553 31 G N -3.386 105.515 108.800 0.168 0.000 3.288 31 G HA2 -0.174 3.844 3.960 0.096 0.000 0.219 31 G HA3 -0.174 3.867 3.960 0.135 0.000 0.219 31 G C -1.560 173.389 174.900 0.082 0.000 0.944 31 G CA -0.033 45.137 45.100 0.117 0.000 0.854 31 G HN -0.003 8.367 8.290 0.132 0.000 0.632 32 A N -1.454 121.409 122.820 0.071 0.000 2.620 32 A HA -0.249 4.086 4.320 0.024 0.000 0.289 32 A C -1.830 175.775 177.584 0.034 0.000 1.424 32 A CA 0.382 52.442 52.037 0.039 0.000 0.727 32 A CB -0.941 18.079 19.000 0.033 0.000 1.116 32 A HN 0.132 8.334 8.150 0.087 0.000 0.404 33 N N 0.087 118.802 118.700 0.024 0.000 2.707 33 N HA 0.181 4.934 4.740 0.022 0.000 0.249 33 N C -0.503 175.025 175.510 0.031 0.000 1.299 33 N CA -0.541 52.516 53.050 0.011 0.000 0.769 33 N CB 0.636 39.103 38.487 -0.032 0.000 1.236 33 N HN 0.017 8.409 8.380 0.021 0.000 0.524 34 I N 1.210 121.809 120.570 0.048 0.000 2.480 34 I HA -0.245 4.042 4.170 0.196 0.000 0.251 34 I C 1.124 177.273 176.117 0.053 0.000 1.124 34 I CA 2.295 63.650 61.300 0.092 0.000 1.444 34 I CB 0.051 38.078 38.000 0.044 0.000 1.098 34 I HN 0.141 8.369 8.210 0.031 0.000 0.428 35 M N 0.674 120.287 119.600 0.022 0.000 2.059 35 M HA -0.297 4.163 4.480 -0.033 0.000 0.259 35 M C 1.455 177.775 176.300 0.034 0.000 1.072 35 M CA 3.362 58.663 55.300 0.002 0.000 1.117 35 M CB -1.160 31.445 32.600 0.008 0.000 1.320 35 M HN -0.284 8.020 8.290 0.023 0.000 0.408 36 E N -1.573 118.660 120.200 0.055 0.000 2.108 36 E HA -0.423 3.974 4.350 0.078 0.000 0.203 36 E C 2.398 179.096 176.600 0.164 0.000 1.022 36 E CA 3.484 59.933 56.400 0.082 0.000 0.823 36 E CB -0.677 29.052 29.700 0.049 0.000 0.744 36 E HN 0.331 8.716 8.360 0.043 0.000 0.456 37 F N 0.604 120.537 119.950 -0.029 0.000 2.011 37 F HA -0.348 4.240 4.527 0.103 0.000 0.296 37 F C 1.197 177.062 175.800 0.108 0.000 1.144 37 F CA 2.419 60.433 58.000 0.023 0.000 1.185 37 F CB -0.496 38.449 39.000 -0.093 0.000 0.961 37 F HN -0.889 7.526 8.300 0.195 0.002 0.485 38 V N -0.481 119.205 119.914 -0.379 0.000 2.427 38 V HA -0.494 3.319 4.120 -0.511 0.000 0.248 38 V C 1.893 177.981 176.094 -0.010 0.000 1.051 38 V CA 2.867 64.929 62.300 -0.396 0.000 1.048 38 V CB -1.003 30.548 31.823 -0.454 0.000 0.666 38 V HN -0.099 7.904 8.190 -0.311 0.000 0.456 39 K N 1.118 121.526 120.400 0.013 0.000 2.000 39 K HA -0.556 3.778 4.320 0.023 0.000 0.218 39 K C 1.878 178.531 176.600 0.087 0.000 1.053 39 K CA 4.173 60.487 56.287 0.045 0.000 0.946 39 K CB -0.282 32.246 32.500 0.045 0.000 0.723 39 K HN 0.931 9.036 8.250 -0.007 0.141 0.446 40 A N -1.852 121.049 122.820 0.135 0.000 1.883 40 A HA -0.279 4.093 4.320 0.086 0.000 0.217 40 A C 1.897 179.587 177.584 0.177 0.000 1.186 40 A CA 2.891 55.013 52.037 0.142 0.000 0.624 40 A CB -0.928 18.176 19.000 0.173 0.000 0.822 40 A HN -0.360 7.879 8.150 0.148 0.000 0.444 41 F N -0.121 119.893 119.950 0.107 0.000 2.015 41 F HA -0.571 4.055 4.527 0.165 0.000 0.297 41 F C 1.946 177.766 175.800 0.034 0.000 1.141 41 F CA 4.007 62.071 58.000 0.106 0.000 1.192 41 F CB -0.157 38.874 39.000 0.052 0.000 0.957 41 F HN -0.182 8.376 8.300 0.430 0.000 0.491 42 N N -0.553 118.208 118.700 0.102 0.000 2.069 42 N HA -0.487 4.218 4.740 -0.058 0.000 0.196 42 N C 2.282 177.751 175.510 -0.068 0.000 1.024 42 N CA 3.364 56.404 53.050 -0.017 0.000 0.869 42 N CB -0.199 38.300 38.487 0.021 0.000 1.035 42 N HN 0.281 8.684 8.380 0.222 0.110 0.434 43 A N -0.604 122.200 122.820 -0.027 0.000 1.881 43 A HA -0.393 3.909 4.320 -0.030 0.000 0.219 43 A C 1.908 179.447 177.584 -0.076 0.000 1.215 43 A CA 3.196 55.212 52.037 -0.035 0.000 0.648 43 A CB -0.852 18.145 19.000 -0.006 0.000 0.832 43 A HN -0.066 8.030 8.150 0.015 0.063 0.455 44 A N -2.361 120.392 122.820 -0.113 0.000 1.832 44 A HA -0.267 3.993 4.320 -0.100 0.000 0.214 44 A C 1.847 179.310 177.584 -0.201 0.000 1.200 44 A CA 3.041 54.988 52.037 -0.149 0.000 0.610 44 A CB -0.598 18.297 19.000 -0.175 0.000 0.842 44 A HN 0.081 8.174 8.150 -0.096 0.000 0.444 45 T N -1.915 112.431 114.554 -0.348 0.000 2.996 45 T HA -0.366 3.834 4.350 -0.251 0.000 0.271 45 T C 1.360 175.967 174.700 -0.154 0.000 1.126 45 T CA 3.238 65.157 62.100 -0.302 0.000 1.103 45 T CB -0.224 68.369 68.868 -0.458 0.000 0.870 45 T HN -0.019 7.914 8.240 -0.512 0.000 0.528 46 A N -0.450 122.296 122.820 -0.123 0.000 1.956 46 A HA -0.090 4.194 4.320 -0.059 0.000 0.212 46 A C 1.097 178.646 177.584 -0.059 0.000 1.188 46 A CA 1.869 53.864 52.037 -0.070 0.000 0.675 46 A CB -0.001 18.967 19.000 -0.052 0.000 0.845 46 A HN 0.222 8.091 8.150 -0.141 0.197 0.455 47 N N -1.484 117.177 118.700 -0.065 0.000 2.300 47 N HA -0.115 4.599 4.740 -0.043 0.000 0.179 47 N C 1.799 177.280 175.510 -0.048 0.000 1.016 47 N CA 2.103 55.123 53.050 -0.051 0.000 0.876 47 N CB 0.568 39.025 38.487 -0.049 0.000 0.979 47 N HN -0.280 7.954 8.380 -0.079 0.098 0.432 48 M N -4.089 115.475 119.600 -0.060 0.000 2.224 48 M HA 0.181 4.639 4.480 -0.037 0.000 0.253 48 M C 0.686 176.963 176.300 -0.039 0.000 1.115 48 M CA 1.774 57.045 55.300 -0.048 0.000 1.168 48 M CB 1.188 33.753 32.600 -0.058 0.000 1.288 48 M HN 0.167 8.409 8.290 -0.079 0.000 0.446 49 G N -2.182 106.590 108.800 -0.047 0.000 2.360 49 G HA2 -0.076 3.867 3.960 -0.028 0.000 0.276 49 G HA3 -0.076 3.872 3.960 -0.021 0.000 0.276 49 G C -2.772 172.109 174.900 -0.032 0.000 1.256 49 G CA -0.393 44.688 45.100 -0.031 0.000 0.890 49 G HN -0.687 7.563 8.290 -0.067 0.000 0.486 50 D N -0.963 119.429 120.400 -0.013 0.000 2.181 50 D HA 0.344 5.096 4.640 -0.006 -0.115 0.248 50 D C -1.241 175.067 176.300 0.013 0.000 1.020 50 D CA -1.018 52.982 54.000 -0.000 0.000 0.891 50 D CB 1.985 42.790 40.800 0.008 0.000 1.187 50 D HN 0.044 8.410 8.370 -0.008 0.000 0.443 51 A N -0.658 122.182 122.820 0.032 0.000 2.645 51 A HA 0.156 4.502 4.320 0.044 0.000 0.291 51 A C -2.607 175.029 177.584 0.085 0.000 1.030 51 A CA -0.008 52.059 52.037 0.049 0.000 0.566 51 A CB 1.957 20.982 19.000 0.042 0.000 1.527 51 A HN 0.454 8.522 8.150 0.041 0.106 0.684 52 I N -1.705 118.923 120.570 0.097 0.000 2.498 52 I HA 0.712 5.164 4.170 0.158 -0.187 0.290 52 I C -1.530 174.682 176.117 0.159 0.000 1.032 52 I CA -1.573 59.803 61.300 0.128 0.000 1.073 52 I CB 3.572 41.624 38.000 0.088 0.000 1.251 52 I HN 0.003 8.262 8.210 0.082 0.000 0.426 53 V N 5.114 125.167 119.914 0.231 0.000 2.531 53 V HA 0.511 4.749 4.120 0.197 0.000 0.301 53 V C -2.279 173.935 176.094 0.199 0.000 1.034 53 V CA -4.425 58.026 62.300 0.252 0.000 0.865 53 V CB 2.680 34.739 31.823 0.393 0.000 0.995 53 V HN 0.627 8.981 8.190 0.273 0.000 0.424 54 P HA 0.008 4.505 4.420 0.042 -0.052 0.244 54 P C -0.635 176.708 177.300 0.072 0.000 1.723 54 P CA -0.934 62.203 63.100 0.062 0.000 1.110 54 P CB -2.058 29.645 31.700 0.005 0.000 1.972 55 V N 0.173 120.132 119.914 0.076 0.000 2.953 55 V HA -0.304 3.929 4.120 0.189 0.000 0.304 55 V C -0.183 175.886 176.094 -0.043 0.000 1.138 55 V CA 0.648 62.969 62.300 0.035 0.000 1.266 55 V CB 0.144 31.878 31.823 -0.148 0.000 0.923 55 V HN 0.021 8.221 8.190 0.075 0.035 0.505 56 E N 2.401 122.585 120.200 -0.026 0.000 3.935 56 E HA 0.304 4.744 4.350 -0.078 -0.138 0.226 56 E C -1.008 175.543 176.600 -0.081 0.000 1.220 56 E CA -1.608 54.773 56.400 -0.031 0.000 1.226 56 E CB -0.169 29.571 29.700 0.068 0.000 1.237 56 E HN 0.161 8.560 8.360 0.064 0.000 0.417 57 I N 3.404 123.735 120.570 -0.399 0.000 2.573 57 I HA -0.247 3.518 4.170 -0.675 0.000 0.295 57 I C -0.711 175.344 176.117 -0.105 0.000 1.141 57 I CA 0.935 61.905 61.300 -0.550 0.000 1.364 57 I CB -1.061 36.395 38.000 -0.906 0.000 1.447 57 I HN 0.151 8.085 8.210 -0.459 0.000 0.571 58 T N 9.135 123.766 114.554 0.128 0.000 2.776 58 T HA 0.063 4.478 4.350 0.109 0.000 0.292 58 T C -0.477 174.384 174.700 0.267 0.000 0.921 58 T CA 0.145 62.359 62.100 0.191 0.000 1.038 58 T CB -0.722 68.313 68.868 0.278 0.000 0.910 58 T HN 0.341 8.737 8.240 0.259 0.000 0.536 59 I N 8.173 128.848 120.570 0.174 0.000 2.301 59 I HA 0.090 4.632 4.170 0.296 -0.195 0.292 59 I C -1.232 175.012 176.117 0.213 0.000 1.046 59 I CA -0.375 61.051 61.300 0.209 0.000 1.282 59 I CB -0.014 38.047 38.000 0.101 0.000 1.409 59 I HN 1.199 9.353 8.210 0.079 0.103 0.484 60 Y N 7.350 127.677 120.300 0.045 0.000 2.301 60 Y HA 0.063 4.621 4.550 0.014 0.000 0.325 60 Y C 1.161 177.073 175.900 0.019 0.000 1.203 60 Y CA 0.440 58.551 58.100 0.019 0.000 1.255 60 Y CB 1.368 39.828 38.460 0.000 0.000 1.232 60 Y HN 1.148 9.526 8.280 0.416 0.152 0.501 61 A N 4.810 127.658 122.820 0.048 0.000 1.915 61 A HA -0.382 3.950 4.320 0.020 0.000 0.220 61 A C 1.332 178.963 177.584 0.079 0.000 1.198 61 A CA 3.423 55.483 52.037 0.038 0.000 0.647 61 A CB -0.400 18.603 19.000 0.005 0.000 0.825 61 A HN 0.889 8.989 8.150 -0.085 0.000 0.456 62 D N -2.339 118.128 120.400 0.112 0.000 2.629 62 D HA -0.151 4.525 4.640 0.060 0.000 0.259 62 D C -0.852 175.497 176.300 0.082 0.000 1.305 62 D CA 0.466 54.516 54.000 0.083 0.000 0.937 62 D CB -1.682 39.163 40.800 0.074 0.000 1.055 62 D HN 0.014 8.479 8.370 0.155 -0.001 0.471 63 R N -3.688 116.872 120.500 0.100 0.000 3.301 63 R HA -0.496 3.929 4.340 0.142 0.000 0.249 63 R C -1.425 174.951 176.300 0.126 0.000 0.964 63 R CA 1.036 57.209 56.100 0.123 0.000 0.653 63 R CB -3.003 27.357 30.300 0.101 0.000 1.043 63 R HN 0.346 8.501 8.270 0.094 0.172 0.454 64 S N -1.077 114.699 115.700 0.127 0.000 2.478 64 S HA 0.209 4.576 4.470 -0.172 0.000 0.312 64 S C -1.593 173.049 174.600 0.071 0.000 1.094 64 S CA -1.190 56.995 58.200 -0.024 0.000 1.081 64 S CB 1.816 64.964 63.200 -0.086 0.000 1.007 64 S HN -0.455 7.853 8.310 0.183 0.111 0.475 65 F N 3.743 123.761 119.950 0.113 0.000 2.444 65 F HA 1.000 5.886 4.527 0.193 -0.243 0.342 65 F C -0.764 175.169 175.800 0.222 0.000 1.121 65 F CA -3.410 54.707 58.000 0.194 0.000 0.997 65 F CB 2.178 41.331 39.000 0.256 0.000 1.130 65 F HN 0.421 8.160 8.300 -0.935 0.000 0.454 66 T N 0.856 115.639 114.554 0.382 0.000 2.921 66 T HA 0.425 4.856 4.350 0.136 0.000 0.297 66 T C -1.888 173.105 174.700 0.489 0.000 1.013 66 T CA -1.474 60.777 62.100 0.251 0.000 0.990 66 T CB 2.595 71.462 68.868 -0.000 0.000 1.023 66 T HN 0.477 8.847 8.240 0.404 0.112 0.447 67 F N 1.173 121.192 119.950 0.116 0.000 2.804 67 F HA 0.337 4.925 4.527 0.101 0.000 0.320 67 F C -2.620 173.264 175.800 0.139 0.000 1.135 67 F CA -0.432 57.638 58.000 0.117 0.000 0.947 67 F CB 0.640 39.703 39.000 0.104 0.000 1.260 67 F HN 0.021 8.233 8.300 -0.147 0.000 0.447 68 V N 1.175 121.176 119.914 0.144 0.000 2.881 68 V HA 0.121 4.224 4.120 -0.029 0.000 0.254 68 V C -1.609 174.605 176.094 0.200 0.000 0.880 68 V CA -0.027 62.309 62.300 0.060 0.000 0.926 68 V CB 0.994 32.807 31.823 -0.017 0.000 1.033 68 V HN 0.104 8.460 8.190 0.276 0.000 0.501 69 T N 4.077 118.821 114.554 0.317 0.000 2.841 69 T HA 0.227 4.767 4.350 0.316 0.000 0.283 69 T C -1.120 173.738 174.700 0.263 0.000 1.000 69 T CA -1.819 60.483 62.100 0.337 0.000 0.977 69 T CB 1.370 70.477 68.868 0.399 0.000 0.979 69 T HN -0.185 8.305 8.240 0.416 0.000 0.446 70 K N 8.114 128.622 120.400 0.179 0.000 2.507 70 K HA 0.327 4.686 4.320 0.065 0.000 0.252 70 K C -1.032 175.627 176.600 0.098 0.000 0.943 70 K CA -1.136 55.203 56.287 0.085 0.000 0.808 70 K CB 3.010 35.513 32.500 0.006 0.000 1.142 70 K HN 0.155 8.386 8.250 0.180 0.127 0.426 71 T N -0.866 113.743 114.554 0.091 0.000 0.541 71 T HA -0.258 4.138 4.350 0.076 0.000 0.774 71 T C -1.413 173.373 174.700 0.143 0.000 0.992 71 T CA -0.506 61.649 62.100 0.092 0.000 4.077 71 T CB -0.614 68.290 68.868 0.060 0.000 2.303 71 T HN 0.105 8.389 8.240 0.072 0.000 0.398 72 P HA 0.089 4.673 4.420 0.113 -0.096 0.275 72 P C -1.531 175.861 177.300 0.153 0.000 1.255 72 P CA -0.636 62.535 63.100 0.117 0.000 0.843 72 P CB -1.172 30.578 31.700 0.085 0.000 0.948 73 P HA -0.274 4.154 4.420 0.012 0.000 0.271 73 P C 0.200 177.642 177.300 0.237 0.000 1.228 73 P CA 1.324 64.478 63.100 0.089 0.000 0.797 73 P CB -0.130 31.569 31.700 -0.003 0.000 0.914 74 A N -0.406 122.632 122.820 0.363 0.000 1.468 74 A HA -0.440 4.155 4.320 0.457 0.000 0.224 74 A C 1.997 179.773 177.584 0.319 0.000 0.358 74 A CA 2.729 54.993 52.037 0.379 0.000 1.097 74 A CB -1.917 17.185 19.000 0.170 0.000 1.465 74 A HN 0.521 8.774 8.150 0.172 0.000 0.719 75 S N 1.405 117.241 115.700 0.227 0.000 2.447 75 S HA -0.198 4.288 4.470 0.028 0.000 0.233 75 S C 2.246 176.889 174.600 0.071 0.000 1.006 75 S CA 2.678 60.937 58.200 0.098 0.000 0.957 75 S CB 0.158 63.411 63.200 0.088 0.000 0.773 75 S HN 0.624 8.978 8.310 0.214 0.084 0.507 76 Y N 2.398 122.723 120.300 0.042 0.000 2.062 76 Y HA -0.258 4.590 4.550 0.067 -0.258 0.276 76 Y C 1.206 177.133 175.900 0.044 0.000 1.189 76 Y CA 1.799 59.933 58.100 0.057 0.000 1.130 76 Y CB -1.617 36.885 38.460 0.071 0.000 0.959 76 Y HN -0.122 8.347 8.280 0.581 0.159 0.499 77 L N -2.405 117.975 121.223 -1.406 0.000 2.577 77 L HA 0.097 4.141 4.340 -0.495 0.000 0.225 77 L C 1.111 177.685 176.870 -0.494 0.000 1.053 77 L CA 0.738 55.026 54.840 -0.920 0.000 0.866 77 L CB 0.788 42.109 42.059 -1.230 0.000 1.132 77 L HN -0.989 5.809 8.230 -2.393 -0.004 0.486 78 I N 0.965 121.276 120.570 -0.432 0.000 2.264 78 I HA -0.629 3.440 4.170 -0.168 0.000 0.248 78 I C 1.253 177.297 176.117 -0.122 0.000 1.111 78 I CA 4.374 65.564 61.300 -0.184 0.000 1.382 78 I CB -0.446 37.504 38.000 -0.084 0.000 1.060 78 I HN 0.082 7.948 8.210 -0.573 0.000 0.418 79 R N -0.884 119.549 120.500 -0.111 0.000 2.148 79 R HA -0.452 3.863 4.340 -0.040 0.000 0.230 79 R C 2.201 178.460 176.300 -0.069 0.000 1.120 79 R CA 3.202 59.263 56.100 -0.064 0.000 0.902 79 R CB -1.168 29.103 30.300 -0.049 0.000 0.839 79 R HN -0.268 7.799 8.270 -0.133 0.124 0.431 80 K N -0.103 120.246 120.400 -0.085 0.000 2.127 80 K HA -0.276 4.208 4.320 -0.053 -0.196 0.208 80 K C 1.866 178.426 176.600 -0.068 0.000 1.047 80 K CA 2.688 58.932 56.287 -0.071 0.000 0.927 80 K CB -0.602 31.850 32.500 -0.080 0.000 0.716 80 K HN -0.011 8.178 8.250 -0.103 0.000 0.450 81 A N -2.503 120.264 122.820 -0.088 0.000 1.930 81 A HA -0.167 4.116 4.320 -0.061 0.000 0.217 81 A C 2.303 179.860 177.584 -0.045 0.000 1.175 81 A CA 2.320 54.314 52.037 -0.071 0.000 0.627 81 A CB -0.686 18.259 19.000 -0.091 0.000 0.815 81 A HN -0.354 7.634 8.150 -0.121 0.089 0.443 82 A N -4.456 118.339 122.820 -0.042 0.000 2.019 82 A HA -0.170 4.324 4.320 -0.012 -0.181 0.219 82 A C 0.188 177.762 177.584 -0.016 0.000 1.164 82 A CA 1.706 53.730 52.037 -0.020 0.000 0.644 82 A CB 0.396 19.386 19.000 -0.016 0.000 0.805 82 A HN 0.591 8.479 8.150 -0.055 0.229 0.449 83 G N -5.879 102.907 108.800 -0.022 0.000 2.273 83 G HA2 -0.183 3.767 3.960 -0.018 0.000 0.162 83 G HA3 -0.183 3.771 3.960 -0.010 0.000 0.162 83 G C -0.808 174.082 174.900 -0.017 0.000 1.006 83 G CA -0.641 44.449 45.100 -0.016 0.000 0.704 83 G HN -0.748 7.376 8.290 -0.032 0.147 0.487 84 L N 1.145 122.355 121.223 -0.021 0.000 2.597 84 L HA -0.221 4.110 4.340 -0.014 0.000 0.271 84 L C -0.561 176.296 176.870 -0.023 0.000 1.157 84 L CA 1.421 56.249 54.840 -0.021 0.000 0.928 84 L CB -1.356 40.688 42.059 -0.025 0.000 1.216 84 L HN -0.777 7.438 8.230 -0.026 0.000 0.481 85 E N 4.461 124.651 120.200 -0.017 0.000 2.527 85 E HA -0.098 4.239 4.350 -0.022 0.000 0.211 85 E C 0.520 177.114 176.600 -0.010 0.000 1.031 85 E CA 0.738 57.128 56.400 -0.017 0.000 1.654 85 E CB 1.552 31.243 29.700 -0.015 0.000 2.873 85 E HN 0.483 8.837 8.360 -0.011 0.000 1.109 86 K N -2.957 117.443 120.400 -0.002 0.000 10.611 86 K HA -0.429 3.903 4.320 0.019 0.000 0.501 86 K C 1.662 178.270 176.600 0.013 0.000 0.444 86 K CA 2.245 58.538 56.287 0.010 0.000 1.786 86 K CB -1.819 30.683 32.500 0.003 0.000 0.803 86 K HN 0.189 8.438 8.250 -0.002 0.000 1.210 87 G N 1.071 109.872 108.800 0.001 0.000 2.659 87 G HA2 -0.326 3.631 3.960 -0.007 0.000 0.212 87 G HA3 -0.326 3.640 3.960 0.009 0.000 0.212 87 G C -0.942 173.956 174.900 -0.002 0.000 1.226 87 G CA 0.098 45.198 45.100 0.001 0.000 0.739 87 G HN 0.501 8.779 8.290 -0.007 0.009 0.528 88 A N -0.223 122.602 122.820 0.009 0.000 2.383 88 A HA 0.175 4.459 4.320 -0.059 0.000 0.217 88 A C -1.830 175.738 177.584 -0.026 0.000 2.814 88 A CA 0.287 52.307 52.037 -0.028 0.000 1.533 88 A CB 0.820 19.808 19.000 -0.020 0.000 0.389 88 A HN 0.007 8.109 8.150 0.033 0.068 0.541 89 H N -2.005 117.060 119.070 -0.009 0.000 2.919 89 H HA 0.018 4.569 4.556 -0.008 0.000 0.270 89 H C -2.174 173.149 175.328 -0.008 0.000 1.412 89 H CA -0.293 55.750 56.048 -0.008 0.000 1.261 89 H CB 1.872 31.630 29.762 -0.007 0.000 1.850 89 H HN -0.502 7.833 8.280 0.093 0.000 0.478 90 K N 1.129 121.653 120.400 0.207 0.000 2.318 90 K HA 0.460 4.812 4.320 0.053 0.000 0.249 90 K C -1.045 175.548 176.600 -0.011 0.000 0.942 90 K CA -2.290 54.038 56.287 0.067 0.000 0.808 90 K CB 0.794 33.331 32.500 0.062 0.000 1.189 90 K HN -0.015 8.442 8.250 0.345 0.000 0.428 91 P HA -0.074 4.305 4.420 -0.069 0.000 0.215 91 P C -0.447 176.828 177.300 -0.041 0.000 1.157 91 P CA 0.300 63.374 63.100 -0.043 0.000 0.863 91 P CB 0.732 32.417 31.700 -0.025 0.000 0.787 92 G N -2.040 106.748 108.800 -0.020 0.000 2.535 92 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.662 92 G HA3 -0.208 3.738 3.960 -0.023 0.000 0.662 92 G C -1.994 172.901 174.900 -0.008 0.000 1.417 92 G CA -0.847 44.244 45.100 -0.015 0.000 0.866 92 G HN -0.528 7.756 8.290 -0.010 0.000 0.647 93 R N -1.068 119.430 120.500 -0.004 0.000 2.022 93 R HA -0.247 4.093 4.340 0.000 0.000 0.334 93 R C -1.501 174.798 176.300 -0.001 0.000 1.184 93 R CA 0.423 56.522 56.100 -0.002 0.000 1.126 93 R CB -0.065 30.233 30.300 -0.004 0.000 3.163 93 R HN 0.004 8.273 8.270 -0.002 0.000 0.498 94 E N 1.687 121.888 120.200 0.001 0.000 2.647 94 E HA 0.062 4.412 4.350 0.001 0.000 0.320 94 E C -1.405 175.197 176.600 0.004 0.000 0.951 94 E CA -0.372 56.029 56.400 0.002 0.000 0.809 94 E CB 2.088 31.789 29.700 0.001 0.000 1.295 94 E HN -0.028 8.334 8.360 0.002 0.000 0.407 95 K N 4.917 125.320 120.400 0.004 0.000 2.237 95 K HA -0.024 4.299 4.320 0.006 0.000 0.283 95 K C -0.398 176.206 176.600 0.006 0.000 1.080 95 K CA -0.013 56.278 56.287 0.006 0.000 0.965 95 K CB -0.050 32.454 32.500 0.007 0.000 1.098 95 K HN 0.222 8.475 8.250 0.004 0.000 0.434 96 V N 3.646 123.563 119.914 0.005 0.000 2.686 96 V HA -0.036 4.086 4.120 0.003 0.000 0.295 96 V C 0.650 176.747 176.094 0.005 0.000 1.055 96 V CA 0.373 62.676 62.300 0.004 0.000 1.050 96 V CB 0.465 32.289 31.823 0.003 0.000 0.984 96 V HN -0.269 7.924 8.190 0.005 0.000 0.482 97 G N 5.404 114.207 108.800 0.004 0.000 2.797 97 G HA2 -0.226 3.736 3.960 0.003 0.000 0.192 97 G HA3 -0.226 3.739 3.960 0.009 0.000 0.192 97 G C -1.837 173.070 174.900 0.012 0.000 1.101 97 G CA -0.467 44.637 45.100 0.007 0.000 0.930 97 G HN 0.270 8.562 8.290 0.002 0.000 0.512 98 R N -0.258 120.248 120.500 0.011 0.000 2.628 98 R HA 0.955 5.496 4.340 0.025 -0.187 0.288 98 R C -1.311 175.001 176.300 0.020 0.000 0.980 98 R CA -1.088 55.023 56.100 0.019 0.000 0.891 98 R CB 4.148 34.458 30.300 0.018 0.000 1.188 98 R HN -0.794 7.479 8.270 0.006 0.000 0.450 99 I N -1.533 119.056 120.570 0.033 0.000 3.206 99 I HA 0.540 4.721 4.170 0.018 0.000 0.313 99 I C -2.007 174.148 176.117 0.063 0.000 1.103 99 I CA -2.204 59.116 61.300 0.034 0.000 0.985 99 I CB 4.050 42.066 38.000 0.027 0.000 1.240 99 I HN 0.825 9.060 8.210 0.043 0.000 0.464 100 T N -4.287 110.307 114.554 0.068 0.000 2.907 100 T HA 0.282 4.792 4.350 0.140 -0.077 0.292 100 T C 0.636 175.440 174.700 0.172 0.000 1.043 100 T CA -2.552 59.619 62.100 0.118 0.000 1.003 100 T CB 2.988 71.907 68.868 0.086 0.000 1.084 100 T HN -0.242 8.021 8.240 0.039 0.000 0.483 101 W N 5.590 126.892 121.300 0.003 0.000 2.298 101 W HA -0.545 4.120 4.660 0.007 0.000 0.328 101 W C 0.860 177.382 176.519 0.005 0.000 1.259 101 W CA 3.849 61.197 57.345 0.006 0.000 1.251 101 W CB -0.158 29.305 29.460 0.006 0.000 1.161 101 W HN 0.665 9.071 8.180 0.377 0.000 0.466 102 E N -2.735 117.534 120.200 0.116 0.000 2.169 102 E HA -0.436 3.881 4.350 -0.054 0.000 0.202 102 E C 2.201 178.748 176.600 -0.088 0.000 1.016 102 E CA 3.379 59.771 56.400 -0.014 0.000 0.817 102 E CB -1.084 28.643 29.700 0.044 0.000 0.736 102 E HN 0.429 8.944 8.360 0.257 0.000 0.462 103 Q N -1.951 117.814 119.800 -0.059 0.000 2.033 103 Q HA -0.230 4.069 4.340 -0.067 0.000 0.196 103 Q C 2.583 178.502 176.000 -0.134 0.000 0.970 103 Q CA 3.076 58.835 55.803 -0.074 0.000 0.828 103 Q CB 0.506 29.223 28.738 -0.035 0.000 0.895 103 Q HN -0.674 7.462 8.270 -0.003 0.132 0.440 104 V N -1.501 118.307 119.914 -0.176 0.000 2.469 104 V HA -0.487 3.545 4.120 -0.147 0.000 0.251 104 V C 1.791 177.682 176.094 -0.339 0.000 1.064 104 V CA 3.835 65.992 62.300 -0.238 0.000 1.066 104 V CB -0.426 31.230 31.823 -0.280 0.000 0.667 104 V HN 0.116 8.230 8.190 -0.127 0.000 0.461 105 L N 0.491 121.436 121.223 -0.465 0.000 1.988 105 L HA -0.407 3.677 4.340 -0.427 0.000 0.207 105 L C 1.976 178.723 176.870 -0.205 0.000 1.071 105 L CA 3.271 57.869 54.840 -0.404 0.000 0.744 105 L CB -0.703 41.094 42.059 -0.437 0.000 0.893 105 L HN 0.390 8.301 8.230 -0.502 0.018 0.433 106 E N -0.227 119.881 120.200 -0.154 0.000 2.187 106 E HA -0.382 3.924 4.350 -0.073 0.000 0.199 106 E C 2.884 179.441 176.600 -0.071 0.000 1.004 106 E CA 3.134 59.481 56.400 -0.088 0.000 0.813 106 E CB -0.118 29.541 29.700 -0.067 0.000 0.736 106 E HN -0.410 7.849 8.360 -0.169 0.000 0.468 107 I N -1.156 119.362 120.570 -0.086 0.000 2.400 107 I HA -0.311 3.847 4.170 -0.020 0.000 0.248 107 I C 1.334 177.435 176.117 -0.025 0.000 1.109 107 I CA 2.390 63.663 61.300 -0.044 0.000 1.425 107 I CB 0.181 38.149 38.000 -0.054 0.000 1.094 107 I HN -0.105 7.904 8.210 -0.122 0.128 0.425 108 A N 0.701 123.475 122.820 -0.076 0.000 1.855 108 A HA -0.319 3.988 4.320 -0.022 0.000 0.215 108 A C 1.909 179.466 177.584 -0.045 0.000 1.191 108 A CA 3.213 55.213 52.037 -0.062 0.000 0.613 108 A CB -0.303 18.624 19.000 -0.122 0.000 0.829 108 A HN 0.540 8.410 8.150 -0.132 0.200 0.442 109 K N -2.031 118.331 120.400 -0.064 0.000 2.107 109 K HA -0.379 3.920 4.320 -0.035 0.000 0.211 109 K C 2.846 179.436 176.600 -0.016 0.000 1.049 109 K CA 3.691 59.954 56.287 -0.039 0.000 0.927 109 K CB -0.372 32.101 32.500 -0.044 0.000 0.714 109 K HN 0.424 8.502 8.250 -0.097 0.114 0.452 110 Q N -3.052 116.743 119.800 -0.008 0.000 2.444 110 Q HA -0.060 4.285 4.340 0.009 0.000 0.206 110 Q C 0.885 176.899 176.000 0.024 0.000 0.948 110 Q CA 1.652 57.462 55.803 0.012 0.000 0.946 110 Q CB 0.015 28.766 28.738 0.021 0.000 1.027 110 Q HN -0.515 7.738 8.270 -0.017 0.007 0.513 111 K N -1.149 119.262 120.400 0.017 0.000 2.402 111 K HA 0.137 4.470 4.320 0.022 0.000 0.204 111 K C -0.439 176.163 176.600 0.002 0.000 1.056 111 K CA -0.039 56.259 56.287 0.019 0.000 1.069 111 K CB 1.458 33.980 32.500 0.035 0.000 0.888 111 K HN 0.231 8.217 8.250 0.003 0.266 0.546 112 M N -2.632 116.967 119.600 -0.001 0.000 3.124 112 M HA 0.499 4.977 4.480 -0.003 0.000 0.298 112 M C -2.465 173.834 176.300 -0.002 0.000 1.403 112 M CA -2.171 53.127 55.300 -0.003 0.000 0.651 112 M CB -0.797 31.799 32.600 -0.006 0.000 1.412 112 M HN -0.614 7.518 8.290 -0.002 0.157 0.477 113 P HA -0.102 4.319 4.420 0.002 0.000 0.216 113 P C -0.587 176.714 177.300 0.001 0.000 1.153 113 P CA 1.789 64.890 63.100 0.001 0.000 0.848 113 P CB 0.477 32.179 31.700 0.003 0.000 0.787 114 D N -8.763 111.637 120.400 0.000 0.000 2.901 114 D HA -0.110 4.531 4.640 0.001 0.000 0.392 114 D C -0.384 175.915 176.300 -0.001 0.000 1.336 114 D CA -0.279 53.721 54.000 0.000 0.000 0.983 114 D CB 0.151 40.952 40.800 0.000 0.000 1.715 114 D HN -0.181 8.189 8.370 -0.001 0.000 0.357 115 L N 0.727 121.949 121.223 -0.002 0.000 1.929 115 L HA -0.269 4.068 4.340 -0.005 0.000 0.229 115 L C 0.969 177.838 176.870 -0.001 0.000 1.086 115 L CA 2.722 57.560 54.840 -0.004 0.000 0.798 115 L CB -0.522 41.534 42.059 -0.005 0.000 0.898 115 L HN -0.081 8.147 8.230 -0.002 0.000 0.436 116 N N -6.860 111.840 118.700 0.000 0.000 1.862 116 N HA -0.049 4.693 4.740 0.002 0.000 0.235 116 N C -0.131 175.383 175.510 0.006 0.000 1.398 116 N CA -0.055 52.997 53.050 0.003 0.000 0.779 116 N CB 1.131 39.619 38.487 0.002 0.000 1.086 116 N HN -0.011 8.370 8.380 0.001 0.000 0.490 117 T N 0.879 115.437 114.554 0.006 0.000 2.885 117 T HA 0.272 4.629 4.350 0.013 0.000 0.356 117 T C -0.469 174.237 174.700 0.011 0.000 1.137 117 T CA 0.550 62.657 62.100 0.010 0.000 1.014 117 T CB 1.106 69.981 68.868 0.011 0.000 1.410 117 T HN -0.219 8.023 8.240 0.004 0.000 0.532 118 T N -1.669 112.893 114.554 0.014 0.000 3.624 118 T HA -0.075 4.282 4.350 0.011 0.000 0.176 118 T C -1.576 173.136 174.700 0.020 0.000 0.724 118 T CA -0.079 62.030 62.100 0.015 0.000 0.929 118 T CB 1.002 69.879 68.868 0.015 0.000 0.915 118 T HN 0.081 8.332 8.240 0.017 0.000 0.296 119 D N 3.041 123.458 120.400 0.027 0.000 2.423 119 D HA 0.060 4.721 4.640 0.036 0.000 0.238 119 D C 1.345 177.671 176.300 0.044 0.000 1.142 119 D CA 0.984 55.007 54.000 0.038 0.000 0.884 119 D CB 0.792 41.620 40.800 0.047 0.000 1.199 119 D HN -0.084 8.302 8.370 0.027 0.000 0.438 120 L N 3.733 124.986 121.223 0.051 0.000 2.046 120 L HA -0.364 3.978 4.340 0.003 0.000 0.208 120 L C 1.996 178.920 176.870 0.091 0.000 1.077 120 L CA 2.967 57.831 54.840 0.040 0.000 0.747 120 L CB 0.435 42.517 42.059 0.039 0.000 0.896 120 L HN 0.380 8.643 8.230 0.055 0.000 0.432 121 E N -0.422 119.873 120.200 0.158 0.000 2.068 121 E HA -0.459 4.123 4.350 0.386 0.000 0.207 121 E C 1.913 178.608 176.600 0.158 0.000 1.032 121 E CA 3.829 60.363 56.400 0.223 0.000 0.839 121 E CB -0.833 28.960 29.700 0.157 0.000 0.758 121 E HN 0.163 8.607 8.360 0.140 0.000 0.457 122 A N -1.335 121.544 122.820 0.097 0.000 1.859 122 A HA -0.257 4.108 4.320 0.075 0.000 0.217 122 A C 2.019 179.638 177.584 0.059 0.000 1.198 122 A CA 2.929 55.008 52.037 0.070 0.000 0.629 122 A CB -1.004 18.024 19.000 0.047 0.000 0.830 122 A HN 0.050 8.251 8.150 0.085 0.000 0.446 123 A N -1.894 120.946 122.820 0.035 0.000 1.845 123 A HA -0.427 3.899 4.320 0.011 0.000 0.215 123 A C 1.592 179.164 177.584 -0.020 0.000 1.195 123 A CA 2.552 54.592 52.037 0.005 0.000 0.616 123 A CB -0.452 18.538 19.000 -0.016 0.000 0.832 123 A HN -0.695 7.475 8.150 0.035 0.000 0.443 124 A N -0.440 122.343 122.820 -0.062 0.000 1.881 124 A HA -0.501 3.587 4.320 -0.387 0.000 0.219 124 A C 1.841 179.422 177.584 -0.006 0.000 1.215 124 A CA 2.965 54.858 52.037 -0.240 0.000 0.648 124 A CB -1.022 17.738 19.000 -0.399 0.000 0.832 124 A HN 0.818 8.812 8.150 -0.034 0.136 0.455 125 R N -1.741 118.891 120.500 0.220 0.000 2.112 125 R HA -0.418 4.133 4.340 0.350 0.000 0.242 125 R C 2.388 178.764 176.300 0.126 0.000 1.137 125 R CA 3.242 59.485 56.100 0.238 0.000 0.944 125 R CB -0.166 30.245 30.300 0.185 0.000 0.857 125 R HN 0.267 8.566 8.270 0.249 0.121 0.435 126 M N -0.301 119.346 119.600 0.079 0.000 2.144 126 M HA -0.428 4.087 4.480 0.058 0.000 0.260 126 M C 2.124 178.454 176.300 0.050 0.000 1.067 126 M CA 3.892 59.225 55.300 0.055 0.000 1.095 126 M CB -0.034 32.588 32.600 0.036 0.000 1.365 126 M HN -0.278 8.057 8.290 0.075 0.000 0.406 127 I N -1.916 118.669 120.570 0.026 0.000 2.244 127 I HA -0.336 3.858 4.170 0.041 0.000 0.231 127 I C 1.974 178.116 176.117 0.042 0.000 1.065 127 I CA 0.906 62.214 61.300 0.014 0.000 1.358 127 I CB -1.959 36.004 38.000 -0.063 0.000 1.130 127 I HN 0.142 8.231 8.210 0.006 0.125 0.411 128 A N -0.560 122.290 122.820 0.050 0.000 2.009 128 A HA -0.369 4.015 4.320 0.107 0.000 0.222 128 A C 2.417 180.080 177.584 0.132 0.000 1.175 128 A CA 3.222 55.345 52.037 0.143 0.000 0.651 128 A CB -0.967 18.256 19.000 0.372 0.000 0.815 128 A HN 0.088 8.224 8.150 -0.024 0.000 0.459 129 G N -2.617 106.257 108.800 0.124 0.000 2.464 129 G HA2 -0.367 3.650 3.960 0.096 0.000 0.214 129 G HA3 -0.367 3.710 3.960 0.090 -0.063 0.214 129 G C 1.135 176.078 174.900 0.073 0.000 1.218 129 G CA 1.885 47.042 45.100 0.095 0.000 0.794 129 G HN 0.634 8.862 8.290 0.129 0.140 0.542 130 S N 3.597 119.338 115.700 0.068 0.000 2.380 130 S HA -0.521 3.984 4.470 0.058 0.000 0.229 130 S C 2.148 176.785 174.600 0.061 0.000 1.043 130 S CA 3.825 62.063 58.200 0.064 0.000 1.038 130 S CB -0.239 63.005 63.200 0.073 0.000 0.872 130 S HN -0.306 7.931 8.310 0.069 0.114 0.456 131 A N 1.366 124.223 122.820 0.061 0.000 1.877 131 A HA -0.472 3.875 4.320 0.045 0.000 0.216 131 A C 1.100 178.714 177.584 0.050 0.000 1.186 131 A CA 3.061 55.129 52.037 0.051 0.000 0.620 131 A CB -0.599 18.430 19.000 0.050 0.000 0.822 131 A HN -0.071 8.116 8.150 0.065 0.001 0.443 132 R N -1.015 119.520 120.500 0.059 0.000 2.113 132 R HA -0.325 4.293 4.340 0.047 -0.250 0.244 132 R C 2.703 179.027 176.300 0.041 0.000 1.142 132 R CA 2.752 58.882 56.100 0.051 0.000 0.953 132 R CB -0.597 29.736 30.300 0.056 0.000 0.860 132 R HN 0.096 8.223 8.270 0.070 0.185 0.438 133 S N -0.350 115.376 115.700 0.043 0.000 2.382 133 S HA -0.203 4.287 4.470 0.033 0.000 0.228 133 S C 1.468 176.089 174.600 0.035 0.000 1.027 133 S CA 2.642 60.864 58.200 0.037 0.000 0.991 133 S CB -0.049 63.174 63.200 0.039 0.000 0.823 133 S HN -0.385 7.958 8.310 0.048 -0.004 0.469 134 M N 1.393 121.016 119.600 0.038 0.000 2.793 134 M HA -0.130 4.371 4.480 0.034 0.000 0.215 134 M C -0.064 176.252 176.300 0.027 0.000 1.087 134 M CA 0.264 55.584 55.300 0.034 0.000 1.033 134 M CB -0.444 32.177 32.600 0.036 0.000 1.760 134 M HN -0.416 7.783 8.290 0.043 0.116 0.514 135 G N -1.762 107.054 108.800 0.027 0.000 2.270 135 G HA2 -0.366 3.607 3.960 0.022 0.000 0.268 135 G HA3 -0.366 3.606 3.960 0.019 0.000 0.268 135 G C -0.381 174.533 174.900 0.023 0.000 0.982 135 G CA 0.998 46.111 45.100 0.022 0.000 0.628 135 G HN -0.412 7.725 8.290 0.029 0.171 0.544 136 V N 0.806 120.735 119.914 0.026 0.000 3.096 136 V HA -0.010 4.310 4.120 0.021 -0.187 0.306 136 V C -0.983 175.131 176.094 0.033 0.000 1.088 136 V CA 0.273 62.589 62.300 0.026 0.000 1.129 136 V CB 0.609 32.448 31.823 0.026 0.000 1.014 136 V HN -0.666 7.374 8.190 0.028 0.167 0.486 137 E N 2.834 123.053 120.200 0.033 0.000 2.288 137 E HA 0.370 4.745 4.350 0.043 0.000 0.268 137 E C -1.706 174.925 176.600 0.051 0.000 0.885 137 E CA -2.363 54.060 56.400 0.039 0.000 0.767 137 E CB 4.434 34.151 29.700 0.028 0.000 1.220 137 E HN 0.223 8.600 8.360 0.029 0.000 0.427 138 V N 6.448 126.403 119.914 0.067 0.000 2.364 138 V HA -0.113 4.210 4.120 0.104 -0.140 0.252 138 V C 0.153 176.289 176.094 0.070 0.000 1.075 138 V CA 0.085 62.443 62.300 0.096 0.000 1.033 138 V CB -1.450 30.458 31.823 0.142 0.000 1.116 138 V HN 0.589 8.817 8.190 0.063 0.000 0.488 139 V N 6.577 126.528 119.914 0.061 0.000 2.380 139 V HA -0.366 3.774 4.120 0.032 0.000 0.251 139 V C 0.021 176.143 176.094 0.047 0.000 1.063 139 V CA 2.442 64.768 62.300 0.044 0.000 1.055 139 V CB 0.433 32.279 31.823 0.038 0.000 0.657 139 V HN 0.710 8.842 8.190 0.062 0.096 0.455 140 G N -3.483 105.362 108.800 0.076 0.000 2.849 140 G HA2 0.140 4.125 3.960 0.042 0.000 0.174 140 G HA3 0.140 4.162 3.960 0.104 0.000 0.174 140 G C -2.053 172.879 174.900 0.054 0.000 1.370 140 G CA -0.949 44.195 45.100 0.073 0.000 1.040 140 G HN -0.808 7.534 8.290 0.101 0.008 0.582 141 A N -2.243 120.596 122.820 0.031 0.000 2.632 141 A HA -0.097 3.998 4.320 -0.374 0.000 0.294 141 A C -2.083 175.383 177.584 -0.198 0.000 1.447 141 A CA -0.306 51.614 52.037 -0.194 0.000 0.728 141 A CB -1.198 17.692 19.000 -0.182 0.000 1.102 141 A HN -0.076 8.122 8.150 0.079 0.000 0.422 142 P HA -0.014 4.356 4.420 -0.083 0.000 0.271 142 P C -0.057 177.157 177.300 -0.143 0.000 1.226 142 P CA -0.639 62.395 63.100 -0.111 0.000 0.765 142 P CB 0.765 32.421 31.700 -0.073 0.000 0.835 143 E N 5.017 125.148 120.200 -0.116 0.000 2.222 143 E HA 0.022 4.281 4.350 -0.151 0.000 0.312 143 E C -0.403 176.146 176.600 -0.086 0.000 1.263 143 E CA -0.630 55.701 56.400 -0.114 0.000 1.356 143 E CB -1.179 28.469 29.700 -0.087 0.000 1.180 143 E HN 0.361 8.665 8.360 -0.092 0.000 0.494 144 V N -0.935 118.925 119.914 -0.090 0.000 2.341 144 V HA 0.167 4.256 4.120 -0.051 0.000 0.248 144 V C 0.089 176.149 176.094 -0.056 0.000 1.107 144 V CA 0.467 62.729 62.300 -0.062 0.000 1.069 144 V CB -0.374 31.415 31.823 -0.057 0.000 1.177 144 V HN 0.223 8.290 8.190 -0.114 0.054 0.492 145 K N 7.269 127.642 120.400 -0.046 0.000 2.981 145 K HA 0.117 4.413 4.320 -0.040 0.000 0.213 145 K C -1.436 175.147 176.600 -0.027 0.000 1.154 145 K CA 0.041 56.305 56.287 -0.038 0.000 1.111 145 K CB 0.399 32.877 32.500 -0.037 0.000 0.975 145 K HN 0.491 8.714 8.250 -0.043 0.000 0.462 146 D N -3.561 116.824 120.400 -0.025 0.000 1.555 146 D HA -0.056 4.574 4.640 -0.017 0.000 0.725 146 D C -0.746 175.544 176.300 -0.017 0.000 0.683 146 D CA 0.147 54.136 54.000 -0.019 0.000 1.214 146 D CB 0.036 40.826 40.800 -0.017 0.000 1.335 146 D HN -0.161 8.125 8.370 -0.029 0.068 0.468 147 A N 0.000 122.809 122.820 -0.019 0.000 2.254 147 A HA 0.000 4.310 4.320 -0.017 0.000 0.244 147 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 147 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 147 A HN 0.000 8.136 8.150 -0.023 0.000 0.486