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 2ith_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELVSVAALA ENRVIGRDGE LPWPSIPADK KQYRSRVADD PVVLGRTTFE DATA SEQUENCE SMRDDLPGSA QIVMSRSERS FSVDTAHRAA SVEEAVDIAA SLDAETAYVI DATA SEQUENCE GGAAIYALFQ PHLDRMVLSR VPGEYEGDTY YPEWDAAEWE LDAETDHEGF DATA SEQUENCE TLQEWVRSAS SR 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 E N 0.101 120.281 120.200 -0.032 0.000 3.489 2 E HA 0.332 4.656 4.350 -0.043 0.000 0.155 2 E C -1.617 174.914 176.600 -0.115 0.000 0.892 2 E CA -1.144 55.232 56.400 -0.041 0.000 0.997 2 E CB 1.559 31.266 29.700 0.012 0.000 1.900 2 E HN -0.039 8.455 8.360 -0.033 -0.153 0.372 3 L N -3.918 117.232 121.223 -0.121 0.000 2.342 3 L HA 0.668 4.925 4.340 -0.355 -0.130 0.271 3 L C -0.893 175.816 176.870 -0.267 0.000 1.008 3 L CA -1.292 53.398 54.840 -0.250 0.000 0.818 3 L CB 2.154 44.062 42.059 -0.251 0.000 1.296 3 L HN 0.181 8.386 8.230 -0.042 0.000 0.427 4 V N 1.129 120.821 119.914 -0.371 0.000 2.483 4 V HA 0.584 4.799 4.120 -0.137 -0.178 0.297 4 V C -0.448 175.599 176.094 -0.078 0.000 1.027 4 V CA -1.782 60.403 62.300 -0.191 0.000 0.855 4 V CB 2.649 34.391 31.823 -0.135 0.000 0.995 4 V HN 0.605 8.337 8.190 -0.597 0.099 0.424 5 S N 6.507 122.093 115.700 -0.190 0.000 2.545 5 S HA 0.253 4.705 4.470 -0.281 -0.150 0.275 5 S C -0.578 174.077 174.600 0.091 0.000 1.299 5 S CA -0.730 57.270 58.200 -0.333 0.000 1.048 5 S CB 0.800 63.305 63.200 -1.159 0.000 0.938 5 S HN 0.301 8.485 8.310 -0.210 0.000 0.496 6 V N -1.314 118.740 119.914 0.233 0.000 2.383 6 V HA 0.697 5.247 4.120 0.301 -0.249 0.264 6 V C -1.966 174.313 176.094 0.309 0.000 1.001 6 V CA -1.919 60.548 62.300 0.277 0.000 0.828 6 V CB 0.956 32.876 31.823 0.162 0.000 1.069 6 V HN 1.007 9.157 8.190 0.140 0.123 0.451 7 A N 6.007 129.065 122.820 0.395 0.000 2.330 7 A HA 0.537 4.958 4.320 0.169 0.000 0.329 7 A C -2.232 175.381 177.584 0.048 0.000 1.135 7 A CA -1.748 50.419 52.037 0.218 0.000 0.817 7 A CB 3.754 22.909 19.000 0.260 0.000 1.269 7 A HN -0.444 8.017 8.150 0.519 0.000 0.469 8 A N 0.783 123.626 122.820 0.038 0.000 2.343 8 A HA 0.976 5.432 4.320 -0.068 -0.177 0.316 8 A C -1.382 176.334 177.584 0.220 0.000 1.104 8 A CA -1.669 50.409 52.037 0.067 0.000 0.768 8 A CB 1.951 21.040 19.000 0.148 0.000 1.213 8 A HN 0.279 8.461 8.150 0.054 0.000 0.456 9 L N -2.708 118.581 121.223 0.109 0.000 2.622 9 L HA 0.809 5.440 4.340 0.307 -0.107 0.258 9 L C -2.258 174.607 176.870 -0.009 0.000 0.996 9 L CA -0.631 54.270 54.840 0.103 0.000 0.858 9 L CB 2.755 44.791 42.059 -0.038 0.000 1.449 9 L HN 0.692 8.912 8.230 -0.017 0.000 0.411 10 A N -0.047 122.711 122.820 -0.104 0.000 3.708 10 A HA 0.460 4.723 4.320 -0.215 -0.072 0.178 10 A C -0.951 176.500 177.584 -0.223 0.000 1.050 10 A CA -0.971 50.879 52.037 -0.312 0.000 1.245 10 A CB 1.169 19.618 19.000 -0.918 0.000 1.600 10 A HN -0.350 7.786 8.150 -0.024 0.000 0.697 11 E N -0.336 119.690 120.200 -0.290 0.000 2.415 11 E HA -0.202 4.107 4.350 -0.068 0.000 0.262 11 E C 0.610 177.161 176.600 -0.081 0.000 1.038 11 E CA -0.093 56.227 56.400 -0.134 0.000 0.921 11 E CB 0.145 29.771 29.700 -0.123 0.000 0.950 11 E HN 0.120 8.174 8.360 -0.511 0.000 0.438 12 N N 2.574 121.273 118.700 -0.003 0.000 2.713 12 N HA -0.461 4.333 4.740 0.089 0.000 0.251 12 N C -1.094 174.450 175.510 0.056 0.000 1.117 12 N CA 1.047 54.131 53.050 0.057 0.000 0.770 12 N CB -0.842 37.705 38.487 0.101 0.000 1.137 12 N HN 0.562 8.947 8.380 0.009 0.000 0.566 13 R N -8.837 111.681 120.500 0.031 0.000 3.158 13 R HA -0.522 3.941 4.340 0.013 -0.115 0.244 13 R C -1.774 174.522 176.300 -0.007 0.000 0.900 13 R CA 0.880 57.001 56.100 0.035 0.000 0.618 13 R CB -2.965 27.380 30.300 0.075 0.000 1.061 13 R HN -0.577 7.607 8.270 0.011 0.093 0.471 14 V N 0.689 120.559 119.914 -0.073 0.000 2.389 14 V HA 0.156 4.316 4.120 -0.240 -0.185 0.264 14 V C 0.764 176.894 176.094 0.061 0.000 1.049 14 V CA -0.006 62.238 62.300 -0.093 0.000 0.932 14 V CB 0.119 31.900 31.823 -0.070 0.000 1.011 14 V HN -0.708 7.430 8.190 -0.088 0.000 0.475 15 I N 6.321 126.915 120.570 0.041 0.000 2.052 15 I HA -0.266 4.105 4.170 0.069 -0.159 0.235 15 I C 0.883 176.998 176.117 -0.003 0.000 1.046 15 I CA 3.254 64.585 61.300 0.052 0.000 1.308 15 I CB 0.373 38.418 38.000 0.074 0.000 1.031 15 I HN -0.188 8.029 8.210 0.012 0.000 0.395 16 G N -7.067 101.703 108.800 -0.050 0.000 2.650 16 G HA2 0.177 4.069 3.960 -0.113 0.000 0.310 16 G HA3 0.177 4.097 3.960 -0.215 -0.089 0.310 16 G C -1.155 173.676 174.900 -0.114 0.000 1.270 16 G CA -0.029 44.994 45.100 -0.128 0.000 0.810 16 G HN -0.857 7.415 8.290 -0.030 0.000 0.493 17 R N -0.759 119.646 120.500 -0.159 0.000 2.107 17 R HA 0.164 4.456 4.340 -0.080 0.000 0.195 17 R C 0.232 176.473 176.300 -0.099 0.000 1.214 17 R CA 1.777 57.806 56.100 -0.117 0.000 1.129 17 R CB 0.698 30.915 30.300 -0.139 0.000 1.045 17 R HN 0.207 8.348 8.270 -0.215 0.000 0.489 18 D N -2.720 117.604 120.400 -0.127 0.000 2.106 18 D HA 0.032 4.627 4.640 -0.075 0.000 0.203 18 D C 0.298 176.542 176.300 -0.094 0.000 0.977 18 D CA 1.776 55.715 54.000 -0.103 0.000 0.844 18 D CB 0.482 41.211 40.800 -0.117 0.000 1.002 18 D HN -0.001 8.274 8.370 -0.159 0.000 0.461 19 G N -2.493 106.231 108.800 -0.126 0.000 2.825 19 G HA2 0.204 4.250 3.960 -0.066 0.000 0.191 19 G HA3 0.204 4.096 3.960 -0.113 0.000 0.191 19 G C -0.905 173.927 174.900 -0.112 0.000 1.708 19 G CA -0.251 44.786 45.100 -0.104 0.000 0.813 19 G HN -0.059 8.129 8.290 -0.169 0.000 0.799 20 E N 0.223 120.331 120.200 -0.153 0.000 2.028 20 E HA -0.128 4.163 4.350 -0.097 0.000 0.191 20 E C -0.833 175.603 176.600 -0.272 0.000 0.988 20 E CA 1.507 57.804 56.400 -0.171 0.000 0.799 20 E CB 0.463 30.058 29.700 -0.176 0.000 0.755 20 E HN 0.226 8.484 8.360 -0.170 0.000 0.447 21 L N -7.950 113.007 121.223 -0.442 0.000 2.513 21 L HA 0.653 4.829 4.340 -0.583 -0.185 0.261 21 L C -2.414 173.970 176.870 -0.810 0.000 0.945 21 L CA -2.622 51.751 54.840 -0.780 0.000 0.848 21 L CB 1.051 42.341 42.059 -1.282 0.000 1.334 21 L HN -0.705 7.276 8.230 -0.414 0.000 0.407 22 P HA 0.099 4.289 4.420 -0.383 0.000 0.231 22 P C -0.975 176.112 177.300 -0.354 0.000 1.168 22 P CA 0.098 62.905 63.100 -0.487 0.000 0.779 22 P CB 0.366 31.765 31.700 -0.501 0.000 0.844 23 W N -0.719 120.469 121.300 -0.188 0.000 2.184 23 W HA 0.200 4.798 4.660 -0.102 0.000 0.338 23 W C -1.635 174.831 176.519 -0.087 0.000 1.257 23 W CA -3.816 53.466 57.345 -0.106 0.000 1.243 23 W CB -0.951 28.479 29.460 -0.051 0.000 1.122 23 W HN -0.622 6.883 8.180 -1.013 0.067 0.585 24 P HA -0.147 4.186 4.420 -0.146 0.000 0.215 24 P C -1.168 176.101 177.300 -0.050 0.000 1.157 24 P CA 0.893 63.961 63.100 -0.054 0.000 0.863 24 P CB 0.514 32.221 31.700 0.012 0.000 0.787 25 S N -4.000 111.801 115.700 0.168 0.000 2.773 25 S HA 0.059 4.803 4.470 0.456 0.000 0.315 25 S C -1.554 173.196 174.600 0.249 0.000 0.599 25 S CA -0.399 57.940 58.200 0.232 0.000 0.643 25 S CB 1.544 64.762 63.200 0.030 0.000 0.916 25 S HN -0.520 7.976 8.310 0.309 0.000 0.600 26 I N 0.664 121.419 120.570 0.308 0.000 2.892 26 I HA 0.209 4.461 4.170 0.137 0.000 0.287 26 I C -1.007 175.211 176.117 0.168 0.000 1.205 26 I CA -1.428 59.984 61.300 0.186 0.000 1.409 26 I CB -0.908 37.184 38.000 0.152 0.000 1.367 26 I HN 0.028 8.518 8.210 0.466 0.000 0.597 27 P HA -0.254 4.223 4.420 0.095 0.000 0.216 27 P C 0.686 178.053 177.300 0.112 0.000 1.150 27 P CA 2.749 65.902 63.100 0.089 0.000 0.843 27 P CB -0.061 31.663 31.700 0.040 0.000 0.787 28 A N -4.710 118.176 122.820 0.109 0.000 1.933 28 A HA -0.344 4.011 4.320 0.059 0.000 0.218 28 A C 1.773 179.653 177.584 0.492 0.000 1.175 28 A CA 3.004 55.139 52.037 0.164 0.000 0.628 28 A CB -0.738 18.218 19.000 -0.074 0.000 0.814 28 A HN -0.123 8.285 8.150 0.044 -0.231 0.444 29 D N -1.092 119.644 120.400 0.560 0.000 2.077 29 D HA -0.296 4.555 4.640 0.351 0.000 0.193 29 D C 1.947 178.400 176.300 0.256 0.000 0.989 29 D CA 3.226 57.442 54.000 0.361 0.000 0.831 29 D CB 0.107 41.068 40.800 0.269 0.000 0.979 29 D HN -0.594 8.062 8.370 0.476 0.000 0.449 30 K N -2.058 118.458 120.400 0.193 0.000 2.280 30 K HA -0.269 4.222 4.320 0.286 0.000 0.202 30 K C 2.696 179.470 176.600 0.289 0.000 1.047 30 K CA 2.225 58.652 56.287 0.233 0.000 0.942 30 K CB -0.211 32.361 32.500 0.120 0.000 0.739 30 K HN -0.556 7.799 8.250 0.175 0.000 0.457 31 K N -0.311 120.213 120.400 0.206 0.000 2.098 31 K HA -0.178 4.211 4.320 0.116 0.000 0.203 31 K C 1.699 178.395 176.600 0.159 0.000 1.051 31 K CA 2.400 58.775 56.287 0.146 0.000 0.957 31 K CB -0.400 32.153 32.500 0.087 0.000 0.738 31 K HN -0.081 8.254 8.250 0.205 0.038 0.447 32 Q N 0.196 120.142 119.800 0.244 0.000 1.990 32 Q HA -0.325 4.127 4.340 0.188 0.000 0.200 32 Q C 1.951 178.036 176.000 0.142 0.000 0.980 32 Q CA 3.214 59.159 55.803 0.237 0.000 0.832 32 Q CB -0.058 28.909 28.738 0.382 0.000 0.897 32 Q HN -0.438 8.013 8.270 0.301 0.000 0.427 33 Y N -0.347 119.971 120.300 0.031 0.000 2.132 33 Y HA -0.472 4.015 4.550 -0.105 0.000 0.280 33 Y C 1.914 177.778 175.900 -0.060 0.000 1.193 33 Y CA 3.709 61.785 58.100 -0.040 0.000 1.157 33 Y CB -0.221 38.232 38.460 -0.011 0.000 0.966 33 Y HN 0.092 8.576 8.280 0.340 0.000 0.511 34 R N -3.015 117.407 120.500 -0.130 0.000 2.127 34 R HA -0.202 3.865 4.340 -0.456 0.000 0.217 34 R C 2.523 178.738 176.300 -0.141 0.000 1.074 34 R CA 2.840 58.801 56.100 -0.231 0.000 0.991 34 R CB 0.075 30.328 30.300 -0.078 0.000 0.895 34 R HN -0.573 7.792 8.270 0.160 0.000 0.450 35 S N -0.375 115.285 115.700 -0.067 0.000 2.522 35 S HA -0.097 4.341 4.470 -0.053 0.000 0.227 35 S C 0.976 175.516 174.600 -0.101 0.000 0.986 35 S CA 2.200 60.366 58.200 -0.056 0.000 0.929 35 S CB -0.248 62.949 63.200 -0.004 0.000 0.769 35 S HN -0.194 8.102 8.310 -0.024 0.000 0.529 36 R N 1.598 121.974 120.500 -0.205 0.000 2.041 36 R HA -0.099 4.021 4.340 -0.366 0.000 0.221 36 R C 1.460 177.406 176.300 -0.590 0.000 1.196 36 R CA 1.935 57.754 56.100 -0.468 0.000 0.969 36 R CB 0.472 30.474 30.300 -0.496 0.000 0.858 36 R HN -0.119 8.013 8.270 -0.169 0.036 0.444 37 V N -4.654 114.940 119.914 -0.533 0.000 3.660 37 V HA 0.238 4.279 4.120 -0.131 0.000 0.276 37 V C 0.442 176.388 176.094 -0.247 0.000 1.317 37 V CA 0.994 63.087 62.300 -0.346 0.000 1.097 37 V CB 0.644 32.281 31.823 -0.310 0.000 0.863 37 V HN 0.093 7.867 8.190 -0.507 0.112 0.438 38 A N 1.170 123.827 122.820 -0.271 0.000 1.968 38 A HA -0.131 4.257 4.320 -0.213 -0.196 0.217 38 A C 2.016 179.554 177.584 -0.077 0.000 1.169 38 A CA 2.723 54.648 52.037 -0.186 0.000 0.638 38 A CB -0.783 18.112 19.000 -0.174 0.000 0.812 38 A HN -0.575 7.410 8.150 -0.276 0.000 0.446 39 D N -2.314 118.060 120.400 -0.042 0.000 2.149 39 D HA -0.136 4.504 4.640 -0.001 0.000 0.201 39 D C -0.229 176.089 176.300 0.030 0.000 0.972 39 D CA 1.906 55.907 54.000 0.001 0.000 0.835 39 D CB 0.361 41.168 40.800 0.011 0.000 0.966 39 D HN 0.306 8.641 8.370 -0.057 0.000 0.476 40 D N -1.614 118.827 120.400 0.068 0.000 2.264 40 D HA 0.330 5.016 4.640 0.076 0.000 0.249 40 D C -1.912 174.446 176.300 0.096 0.000 1.070 40 D CA -1.243 52.827 54.000 0.116 0.000 0.912 40 D CB 0.792 41.764 40.800 0.287 0.000 1.193 40 D HN -0.370 8.046 8.370 0.076 0.000 0.427 41 P HA -0.027 4.625 4.420 0.070 -0.190 0.271 41 P C -1.289 176.051 177.300 0.065 0.000 1.216 41 P CA 0.007 63.145 63.100 0.062 0.000 0.776 41 P CB 0.532 32.258 31.700 0.044 0.000 0.881 42 V N 4.004 123.963 119.914 0.076 0.000 2.459 42 V HA 0.284 4.526 4.120 0.059 -0.087 0.295 42 V C -1.048 175.077 176.094 0.051 0.000 1.029 42 V CA -0.872 61.470 62.300 0.069 0.000 0.874 42 V CB 3.021 34.899 31.823 0.092 0.000 0.985 42 V HN 0.530 8.772 8.190 0.085 0.000 0.438 43 V N 4.474 124.374 119.914 -0.024 0.000 2.350 43 V HA 0.697 5.017 4.120 0.064 -0.161 0.276 43 V C -1.414 174.680 176.094 0.001 0.000 1.028 43 V CA -1.669 60.619 62.300 -0.021 0.000 0.860 43 V CB 0.455 32.216 31.823 -0.104 0.000 0.990 43 V HN 0.719 8.740 8.190 -0.086 0.117 0.453 44 L N 1.727 123.003 121.223 0.087 0.000 2.510 44 L HA 0.864 5.257 4.340 0.088 0.000 0.252 44 L C -1.494 175.444 176.870 0.113 0.000 1.091 44 L CA -1.371 53.531 54.840 0.104 0.000 0.888 44 L CB 2.953 45.081 42.059 0.116 0.000 1.507 44 L HN 0.869 9.054 8.230 0.114 0.114 0.407 45 G N -3.543 105.322 108.800 0.108 0.000 2.568 45 G HA2 0.426 4.434 3.960 0.079 0.000 0.293 45 G HA3 0.426 4.439 3.960 0.087 0.000 0.293 45 G C 0.615 175.556 174.900 0.067 0.000 1.347 45 G CA -1.502 43.649 45.100 0.085 0.000 1.039 45 G HN 0.167 8.523 8.290 0.110 0.000 0.523 46 R N -1.192 119.335 120.500 0.045 0.000 2.161 46 R HA -0.102 4.271 4.340 0.055 0.000 0.213 46 R C 2.282 178.617 176.300 0.058 0.000 1.055 46 R CA 2.234 58.361 56.100 0.045 0.000 0.996 46 R CB -0.827 29.491 30.300 0.029 0.000 0.901 46 R HN 0.345 8.646 8.270 0.051 0.000 0.456 47 T N 1.164 115.746 114.554 0.047 0.000 2.555 47 T HA -0.316 4.045 4.350 0.018 0.000 0.264 47 T C 1.378 176.086 174.700 0.014 0.000 1.083 47 T CA 4.692 66.809 62.100 0.028 0.000 1.179 47 T CB -0.704 68.183 68.868 0.030 0.000 0.863 47 T HN -0.005 8.265 8.240 0.050 0.000 0.412 48 T N -0.278 114.292 114.554 0.026 0.000 2.759 48 T HA -0.297 4.107 4.350 -0.043 -0.080 0.269 48 T C 1.318 176.016 174.700 -0.003 0.000 1.042 48 T CA 3.137 65.239 62.100 0.003 0.000 1.140 48 T CB -0.607 68.281 68.868 0.034 0.000 0.864 48 T HN 0.010 8.275 8.240 0.041 0.000 0.455 49 F N 2.719 122.609 119.950 -0.100 0.000 2.234 49 F HA -0.089 4.353 4.527 -0.142 0.000 0.296 49 F C 1.276 176.986 175.800 -0.152 0.000 1.089 49 F CA 2.484 60.386 58.000 -0.162 0.000 1.343 49 F CB 0.317 39.147 39.000 -0.283 0.000 1.040 49 F HN -0.707 7.677 8.300 0.139 0.000 0.498 50 E N -1.665 118.603 120.200 0.114 0.000 2.160 50 E HA -0.431 3.973 4.350 0.091 0.000 0.195 50 E C 1.551 178.121 176.600 -0.049 0.000 0.991 50 E CA 2.489 58.917 56.400 0.047 0.000 0.810 50 E CB -0.606 29.126 29.700 0.053 0.000 0.742 50 E HN -0.328 8.096 8.360 0.107 0.000 0.466 51 S N -0.797 114.852 115.700 -0.086 0.000 2.380 51 S HA -0.229 4.170 4.470 -0.119 0.000 0.217 51 S C 1.886 176.362 174.600 -0.207 0.000 1.036 51 S CA 2.736 60.854 58.200 -0.136 0.000 1.050 51 S CB 0.325 63.441 63.200 -0.140 0.000 1.016 51 S HN -0.860 7.413 8.310 -0.061 0.000 0.419 52 M N 0.005 119.429 119.600 -0.292 0.000 2.629 52 M HA -0.232 4.219 4.480 -0.254 -0.124 0.257 52 M C 2.048 178.030 176.300 -0.531 0.000 1.071 52 M CA 2.411 57.481 55.300 -0.383 0.000 1.077 52 M CB -0.856 31.496 32.600 -0.413 0.000 1.423 52 M HN -0.302 7.847 8.290 -0.235 0.000 0.508 53 R N -0.684 119.461 120.500 -0.593 0.000 2.174 53 R HA -0.392 3.735 4.340 -0.354 0.000 0.253 53 R C 1.355 177.555 176.300 -0.167 0.000 1.165 53 R CA 2.742 58.649 56.100 -0.322 0.000 0.984 53 R CB -0.233 29.975 30.300 -0.154 0.000 0.873 53 R HN -0.345 7.526 8.270 -0.522 0.085 0.456 54 D N -2.559 117.751 120.400 -0.150 0.000 2.191 54 D HA 0.018 4.612 4.640 -0.077 0.000 0.221 54 D C -0.078 176.162 176.300 -0.101 0.000 1.006 54 D CA 2.354 56.292 54.000 -0.103 0.000 0.910 54 D CB 1.040 41.787 40.800 -0.088 0.000 1.031 54 D HN -0.140 8.091 8.370 -0.182 0.030 0.447 55 D N 0.159 120.494 120.400 -0.107 0.000 2.339 55 D HA 0.218 4.833 4.640 -0.041 0.000 0.241 55 D C -0.569 175.692 176.300 -0.066 0.000 1.183 55 D CA -0.341 53.619 54.000 -0.068 0.000 0.859 55 D CB 0.174 40.937 40.800 -0.061 0.000 1.067 55 D HN 0.053 8.349 8.370 -0.123 0.000 0.484 56 L N 4.826 126.025 121.223 -0.039 0.000 2.395 56 L HA 0.362 4.638 4.340 -0.108 0.000 0.269 56 L C -0.055 176.847 176.870 0.053 0.000 1.133 56 L CA -3.253 51.564 54.840 -0.038 0.000 0.812 56 L CB -1.498 40.537 42.059 -0.040 0.000 1.125 56 L HN 0.028 8.232 8.230 -0.043 0.000 0.452 57 P HA 0.194 4.646 4.420 0.054 0.000 0.204 57 P C 0.162 177.396 177.300 -0.110 0.000 1.214 57 P CA 0.476 63.585 63.100 0.015 0.000 0.902 57 P CB 1.105 32.855 31.700 0.084 0.000 0.733 58 G N -3.354 105.416 108.800 -0.051 0.000 3.252 58 G HA2 0.265 4.340 3.960 -0.073 0.000 0.181 58 G HA3 0.265 4.553 3.960 -0.035 -0.349 0.181 58 G C -0.608 174.298 174.900 0.010 0.000 1.187 58 G CA -1.117 43.959 45.100 -0.041 0.000 0.886 58 G HN -0.550 7.735 8.290 -0.007 0.000 0.615 59 S N -0.469 115.247 115.700 0.025 0.000 2.474 59 S HA -0.199 4.297 4.470 0.043 0.000 0.235 59 S C -1.017 173.634 174.600 0.086 0.000 0.997 59 S CA 1.949 60.178 58.200 0.047 0.000 0.949 59 S CB 0.136 63.359 63.200 0.039 0.000 0.766 59 S HN 0.206 8.525 8.310 0.016 0.000 0.517 60 A N -5.421 117.459 122.820 0.101 0.000 2.583 60 A HA 0.324 4.908 4.320 0.184 -0.154 0.289 60 A C -2.688 174.992 177.584 0.159 0.000 1.151 60 A CA -1.198 50.941 52.037 0.169 0.000 0.695 60 A CB 3.276 22.412 19.000 0.226 0.000 1.290 60 A HN -0.752 7.398 8.150 0.076 0.045 0.419 61 Q N 0.884 120.819 119.800 0.224 0.000 2.490 61 Q HA 0.464 5.024 4.340 0.177 -0.113 0.255 61 Q C -1.646 174.540 176.000 0.309 0.000 0.997 61 Q CA -0.909 55.034 55.803 0.234 0.000 0.709 61 Q CB 2.421 31.281 28.738 0.205 0.000 1.255 61 Q HN 0.084 8.521 8.270 0.277 0.000 0.486 62 I N 6.844 127.553 120.570 0.232 0.000 2.365 62 I HA 0.186 4.682 4.170 0.253 -0.175 0.291 62 I C -1.725 174.490 176.117 0.163 0.000 1.004 62 I CA -0.444 60.979 61.300 0.206 0.000 1.311 62 I CB 2.220 40.307 38.000 0.146 0.000 1.401 62 I HN 1.127 9.446 8.210 0.181 0.000 0.491 63 V N 7.411 127.406 119.914 0.135 0.000 2.328 63 V HA 0.456 4.858 4.120 0.061 -0.245 0.278 63 V C -0.007 176.153 176.094 0.110 0.000 1.021 63 V CA -1.624 60.712 62.300 0.059 0.000 0.838 63 V CB 0.802 32.530 31.823 -0.158 0.000 0.999 63 V HN 0.258 8.578 8.190 0.216 0.000 0.447 64 M N 9.718 129.390 119.600 0.120 0.000 2.869 64 M HA -0.058 4.653 4.480 0.095 -0.174 0.299 64 M C -0.817 175.528 176.300 0.074 0.000 1.508 64 M CA 0.668 56.035 55.300 0.111 0.000 1.551 64 M CB -2.325 30.378 32.600 0.173 0.000 1.384 64 M HN 0.035 8.403 8.290 0.130 0.000 0.491 65 S N 2.389 118.125 115.700 0.060 0.000 2.843 65 S HA 0.243 4.734 4.470 0.036 0.000 0.301 65 S C -2.165 172.452 174.600 0.027 0.000 1.206 65 S CA -0.404 57.823 58.200 0.045 0.000 0.875 65 S CB 2.341 65.575 63.200 0.057 0.000 1.248 65 S HN 0.406 8.754 8.310 0.063 0.000 0.555 66 R N -0.390 120.121 120.500 0.018 0.000 3.135 66 R HA 0.260 4.598 4.340 -0.003 0.000 0.343 66 R C -0.642 175.655 176.300 -0.004 0.000 1.227 66 R CA -0.722 55.379 56.100 0.002 0.000 1.227 66 R CB -0.596 29.702 30.300 -0.004 0.000 1.436 66 R HN 0.373 8.657 8.270 0.024 0.000 0.595 67 S N 1.017 116.715 115.700 -0.002 0.000 2.655 67 S HA 0.150 4.606 4.470 -0.023 0.000 0.265 67 S C 0.937 175.480 174.600 -0.095 0.000 1.240 67 S CA -1.014 57.166 58.200 -0.033 0.000 0.986 67 S CB 1.769 64.972 63.200 0.005 0.000 0.985 67 S HN -0.418 7.905 8.310 0.022 0.000 0.562 68 E N 0.134 120.257 120.200 -0.128 0.000 2.516 68 E HA -0.102 4.186 4.350 -0.103 0.000 0.199 68 E C -0.474 175.994 176.600 -0.220 0.000 1.069 68 E CA 0.355 56.669 56.400 -0.143 0.000 0.876 68 E CB -0.336 29.296 29.700 -0.112 0.000 0.843 68 E HN 0.423 8.723 8.360 -0.101 0.000 0.530 69 R N -2.862 117.417 120.500 -0.368 0.000 4.000 69 R HA -0.351 3.508 4.340 -0.803 0.000 0.425 69 R C -1.498 174.406 176.300 -0.660 0.000 0.241 69 R CA 0.897 56.680 56.100 -0.528 0.000 1.350 69 R CB -1.176 28.978 30.300 -0.244 0.000 1.117 69 R HN -0.715 7.237 8.270 -0.384 0.088 0.506 70 S N -1.670 113.699 115.700 -0.552 0.000 3.393 70 S HA -0.261 4.096 4.470 -0.188 0.000 0.655 70 S C -1.390 173.048 174.600 -0.271 0.000 0.634 70 S CA 1.203 59.213 58.200 -0.316 0.000 1.428 70 S CB -0.429 62.670 63.200 -0.167 0.000 0.998 70 S HN 0.184 8.243 8.310 -0.418 0.000 0.915 71 F N 5.720 125.667 119.950 -0.006 0.000 2.282 71 F HA 0.139 4.685 4.527 0.032 0.000 0.255 71 F C 1.044 176.917 175.800 0.122 0.000 0.959 71 F CA 0.926 58.965 58.000 0.064 0.000 1.170 71 F CB 0.927 39.972 39.000 0.075 0.000 1.376 71 F HN 0.683 9.047 8.300 0.107 0.000 0.709 72 S N -2.042 113.853 115.700 0.324 0.000 4.772 72 S HA 0.067 4.614 4.470 0.128 0.000 0.177 72 S C -0.129 174.528 174.600 0.095 0.000 1.117 72 S CA 0.443 58.743 58.200 0.166 0.000 1.250 72 S CB 1.775 65.053 63.200 0.130 0.000 1.749 72 S HN -0.156 8.371 8.310 0.361 0.000 0.589 73 V N 3.400 123.363 119.914 0.081 0.000 2.881 73 V HA -0.003 4.131 4.120 0.024 0.000 0.303 73 V C 0.127 176.226 176.094 0.007 0.000 1.070 73 V CA -0.315 62.005 62.300 0.034 0.000 1.074 73 V CB 1.216 33.047 31.823 0.014 0.000 1.012 73 V HN -0.308 7.953 8.190 0.118 0.000 0.482 74 D N 3.512 123.906 120.400 -0.010 0.000 2.144 74 D HA -0.206 4.390 4.640 -0.073 0.000 0.199 74 D C 0.839 177.085 176.300 -0.090 0.000 0.984 74 D CA 2.781 56.755 54.000 -0.043 0.000 0.834 74 D CB -0.087 40.715 40.800 0.004 0.000 0.955 74 D HN 0.443 8.816 8.370 0.005 0.000 0.465 75 T N -3.257 111.289 114.554 -0.012 0.000 3.802 75 T HA -0.178 4.262 4.350 0.149 0.000 0.243 75 T C -1.582 173.129 174.700 0.019 0.000 0.934 75 T CA -0.090 62.039 62.100 0.047 0.000 0.931 75 T CB -1.608 67.310 68.868 0.083 0.000 1.167 75 T HN -0.123 8.121 8.240 0.007 0.000 0.655 76 A N 0.282 122.980 122.820 -0.203 0.000 2.437 76 A HA 0.495 5.110 4.320 0.229 -0.157 0.293 76 A C -2.199 175.352 177.584 -0.055 0.000 1.038 76 A CA -0.363 51.709 52.037 0.058 0.000 0.708 76 A CB 2.752 21.945 19.000 0.321 0.000 1.251 76 A HN -0.557 7.216 8.150 -0.440 0.113 0.409 77 H N 1.345 120.621 119.070 0.343 0.000 2.960 77 H HA 0.342 4.966 4.556 0.113 0.000 0.323 77 H C -2.346 173.126 175.328 0.239 0.000 1.326 77 H CA -0.607 55.560 56.048 0.199 0.000 1.124 77 H CB 4.408 34.243 29.762 0.122 0.000 1.853 77 H HN 0.824 9.359 8.280 0.425 0.000 0.536 78 R N 0.046 120.688 120.500 0.237 0.000 2.532 78 R HA 0.238 4.814 4.340 0.262 -0.079 0.297 78 R C -1.757 174.602 176.300 0.099 0.000 0.984 78 R CA -1.798 54.405 56.100 0.172 0.000 0.884 78 R CB 2.552 32.861 30.300 0.016 0.000 1.182 78 R HN 0.254 8.646 8.270 0.204 0.000 0.442 79 A N 5.226 128.108 122.820 0.102 0.000 2.309 79 A HA 0.227 4.573 4.320 0.044 0.000 0.298 79 A C -1.052 176.556 177.584 0.039 0.000 1.165 79 A CA -0.808 51.267 52.037 0.065 0.000 0.821 79 A CB 2.432 21.487 19.000 0.091 0.000 1.102 79 A HN 0.082 8.207 8.150 0.133 0.105 0.500 80 A N 2.669 125.495 122.820 0.010 0.000 1.975 80 A HA 0.316 4.835 4.320 -0.001 -0.200 0.215 80 A C 0.305 177.871 177.584 -0.030 0.000 1.170 80 A CA 1.450 53.482 52.037 -0.008 0.000 0.656 80 A CB 0.446 19.436 19.000 -0.016 0.000 0.821 80 A HN 0.666 8.819 8.150 0.005 0.000 0.449 81 S N -5.421 110.250 115.700 -0.049 0.000 2.851 81 S HA 0.156 4.551 4.470 -0.125 0.000 0.313 81 S C 0.468 174.969 174.600 -0.165 0.000 1.163 81 S CA -1.256 56.876 58.200 -0.113 0.000 0.850 81 S CB 2.261 65.394 63.200 -0.112 0.000 1.245 81 S HN -0.753 7.538 8.310 -0.033 0.000 0.558 82 V N 2.216 121.925 119.914 -0.342 0.000 2.270 82 V HA -0.349 3.621 4.120 -0.251 0.000 0.245 82 V C 1.772 177.766 176.094 -0.168 0.000 1.043 82 V CA 4.089 66.149 62.300 -0.400 0.000 1.014 82 V CB -0.710 30.583 31.823 -0.883 0.000 0.645 82 V HN 0.461 8.438 8.190 -0.356 0.000 0.447 83 E N -0.029 120.062 120.200 -0.182 0.000 2.086 83 E HA -0.436 3.870 4.350 -0.073 0.000 0.205 83 E C 2.433 179.004 176.600 -0.048 0.000 1.027 83 E CA 3.908 60.252 56.400 -0.093 0.000 0.830 83 E CB -0.510 29.134 29.700 -0.094 0.000 0.751 83 E HN 0.366 8.568 8.360 -0.263 0.000 0.456 84 E N -1.574 118.599 120.200 -0.045 0.000 2.153 84 E HA -0.274 4.064 4.350 -0.019 0.000 0.194 84 E C 2.276 178.882 176.600 0.011 0.000 0.988 84 E CA 3.011 59.401 56.400 -0.018 0.000 0.811 84 E CB -0.541 29.149 29.700 -0.018 0.000 0.746 84 E HN 0.071 8.391 8.360 -0.066 0.000 0.466 85 A N -0.217 122.628 122.820 0.043 0.000 1.873 85 A HA -0.180 4.191 4.320 0.085 0.000 0.215 85 A C 2.129 179.757 177.584 0.072 0.000 1.186 85 A CA 2.836 54.933 52.037 0.099 0.000 0.616 85 A CB -0.767 18.376 19.000 0.238 0.000 0.823 85 A HN -0.766 7.287 8.150 0.015 0.106 0.442 86 V N -0.560 119.392 119.914 0.064 0.000 2.261 86 V HA -0.573 3.562 4.120 0.025 0.000 0.246 86 V C 1.798 177.894 176.094 0.003 0.000 1.047 86 V CA 4.878 67.196 62.300 0.029 0.000 1.015 86 V CB -0.358 31.485 31.823 0.032 0.000 0.642 86 V HN 0.289 8.516 8.190 0.062 0.000 0.446 87 D N -0.575 119.822 120.400 -0.006 0.000 2.123 87 D HA -0.289 4.341 4.640 -0.016 0.000 0.196 87 D C 2.684 178.969 176.300 -0.026 0.000 0.992 87 D CA 3.902 57.892 54.000 -0.016 0.000 0.833 87 D CB -0.221 40.567 40.800 -0.020 0.000 0.954 87 D HN -0.096 8.270 8.370 -0.007 0.000 0.455 88 I N -2.837 117.717 120.570 -0.026 0.000 2.252 88 I HA -0.316 3.808 4.170 -0.076 0.000 0.245 88 I C 1.178 177.261 176.117 -0.056 0.000 1.102 88 I CA 3.520 64.786 61.300 -0.056 0.000 1.385 88 I CB -0.150 37.807 38.000 -0.073 0.000 1.064 88 I HN -0.579 7.625 8.210 -0.010 0.000 0.414 89 A N -0.577 122.230 122.820 -0.021 0.000 1.865 89 A HA -0.405 3.908 4.320 -0.012 0.000 0.217 89 A C 1.822 179.394 177.584 -0.020 0.000 1.191 89 A CA 3.021 55.049 52.037 -0.015 0.000 0.623 89 A CB -0.929 18.067 19.000 -0.007 0.000 0.826 89 A HN -0.405 7.742 8.150 -0.006 0.000 0.444 90 A N -3.414 119.394 122.820 -0.020 0.000 2.019 90 A HA -0.065 4.246 4.320 -0.016 0.000 0.219 90 A C 2.103 179.673 177.584 -0.023 0.000 1.164 90 A CA 2.025 54.051 52.037 -0.018 0.000 0.644 90 A CB -0.422 18.569 19.000 -0.015 0.000 0.805 90 A HN 0.037 8.177 8.150 -0.017 0.000 0.449 91 S N -0.932 114.747 115.700 -0.034 0.000 2.402 91 S HA -0.199 4.253 4.470 -0.031 0.000 0.229 91 S C 1.266 175.839 174.600 -0.045 0.000 1.021 91 S CA 2.910 61.085 58.200 -0.042 0.000 0.974 91 S CB 0.244 63.409 63.200 -0.058 0.000 0.800 91 S HN -0.326 7.962 8.310 -0.037 0.000 0.484 92 L N -2.260 118.932 121.223 -0.051 0.000 2.013 92 L HA 0.048 4.368 4.340 -0.034 0.000 0.204 92 L C 0.537 177.403 176.870 -0.007 0.000 1.081 92 L CA 1.472 56.292 54.840 -0.033 0.000 0.751 92 L CB 0.663 42.700 42.059 -0.036 0.000 0.901 92 L HN -0.745 7.453 8.230 -0.052 0.000 0.440 93 D N -1.658 118.741 120.400 -0.002 0.000 2.676 93 D HA 0.060 4.699 4.640 -0.002 0.000 0.170 93 D C -1.966 174.337 176.300 0.005 0.000 1.202 93 D CA 0.754 54.755 54.000 0.002 0.000 1.364 93 D CB 0.905 41.710 40.800 0.008 0.000 1.411 93 D HN -0.474 7.893 8.370 -0.006 0.000 0.664 94 A N 2.294 125.114 122.820 -0.001 0.000 2.540 94 A HA 0.372 4.694 4.320 0.005 0.000 0.297 94 A C -0.219 177.359 177.584 -0.009 0.000 1.056 94 A CA -0.046 51.990 52.037 -0.001 0.000 0.700 94 A CB 2.562 21.561 19.000 -0.002 0.000 1.280 94 A HN 0.004 8.151 8.150 -0.005 0.000 0.398 95 E N 2.466 122.661 120.200 -0.009 0.000 2.033 95 E HA -0.163 4.179 4.350 -0.012 0.000 0.189 95 E C -0.569 176.009 176.600 -0.037 0.000 0.979 95 E CA 1.538 57.929 56.400 -0.015 0.000 0.802 95 E CB 0.526 30.222 29.700 -0.005 0.000 0.763 95 E HN 0.501 8.861 8.360 -0.001 0.000 0.449 96 T N -5.548 108.972 114.554 -0.056 0.000 2.945 96 T HA 0.467 4.899 4.350 -0.136 -0.163 0.286 96 T C -1.536 173.069 174.700 -0.160 0.000 1.025 96 T CA -1.659 60.359 62.100 -0.135 0.000 1.039 96 T CB 2.734 71.490 68.868 -0.187 0.000 1.068 96 T HN -0.807 7.414 8.240 -0.032 0.000 0.497 97 A N 0.171 122.839 122.820 -0.253 0.000 2.389 97 A HA 0.374 4.653 4.320 -0.122 -0.032 0.293 97 A C -2.292 174.979 177.584 -0.522 0.000 1.186 97 A CA -1.366 50.528 52.037 -0.239 0.000 0.828 97 A CB 2.850 21.775 19.000 -0.124 0.000 1.369 97 A HN -0.098 7.872 8.150 -0.301 0.000 0.446 98 Y N -4.869 115.379 120.300 -0.087 0.000 2.773 98 Y HA 0.786 5.501 4.550 -0.131 -0.244 0.323 98 Y C -1.013 174.781 175.900 -0.176 0.000 1.183 98 Y CA -1.454 56.580 58.100 -0.111 0.000 1.144 98 Y CB 5.094 43.519 38.460 -0.058 0.000 1.340 98 Y HN 0.880 9.037 8.280 -0.016 0.113 0.531 99 V N -2.625 117.284 119.914 -0.007 0.000 2.610 99 V HA 0.392 4.656 4.120 -0.092 -0.199 0.298 99 V C -1.658 174.448 176.094 0.019 0.000 1.067 99 V CA -2.138 60.085 62.300 -0.128 0.000 0.894 99 V CB 2.361 33.918 31.823 -0.442 0.000 1.015 99 V HN 0.293 8.545 8.190 0.103 0.000 0.432 100 I N 6.278 126.900 120.570 0.086 0.000 2.094 100 I HA -0.048 4.433 4.170 0.179 -0.203 0.234 100 I C 1.218 177.464 176.117 0.216 0.000 1.063 100 I CA 0.782 62.169 61.300 0.145 0.000 1.328 100 I CB -0.200 37.866 38.000 0.110 0.000 1.058 100 I HN 0.476 8.733 8.210 0.078 0.000 0.400 101 G N -1.952 106.954 108.800 0.177 0.000 2.796 101 G HA2 -0.243 3.826 3.960 0.182 0.000 0.226 101 G HA3 -0.243 3.909 3.960 0.321 0.000 0.226 101 G C -1.511 173.568 174.900 0.298 0.000 1.381 101 G CA -0.082 45.172 45.100 0.257 0.000 0.867 101 G HN -0.348 8.015 8.290 0.121 0.000 0.552 102 G N -2.287 106.696 108.800 0.304 0.000 2.740 102 G HA2 0.223 4.270 3.960 0.145 0.000 0.296 102 G HA3 0.223 4.380 3.960 0.189 -0.083 0.296 102 G C -0.827 174.153 174.900 0.133 0.000 1.439 102 G CA -1.066 44.144 45.100 0.184 0.000 1.066 102 G HN -0.216 8.350 8.290 0.461 0.000 0.527 103 A N 3.819 126.703 122.820 0.108 0.000 1.894 103 A HA -0.372 4.011 4.320 0.105 0.000 0.220 103 A C 1.007 178.637 177.584 0.077 0.000 1.237 103 A CA 3.150 55.243 52.037 0.093 0.000 0.660 103 A CB -0.248 18.801 19.000 0.081 0.000 0.835 103 A HN 0.637 8.848 8.150 0.102 0.000 0.461 104 A N -4.024 118.844 122.820 0.079 0.000 2.140 104 A HA 0.018 4.371 4.320 0.055 0.000 0.209 104 A C 1.298 178.946 177.584 0.107 0.000 1.181 104 A CA 0.273 52.354 52.037 0.073 0.000 0.824 104 A CB 0.382 19.417 19.000 0.059 0.000 0.879 104 A HN 0.160 8.361 8.150 0.086 0.000 0.480 105 I N -1.992 118.669 120.570 0.152 0.000 2.185 105 I HA -0.348 3.978 4.170 0.259 0.000 0.235 105 I C 1.180 177.450 176.117 0.255 0.000 1.069 105 I CA 1.628 63.063 61.300 0.226 0.000 1.354 105 I CB -1.054 37.067 38.000 0.202 0.000 1.093 105 I HN -0.145 8.148 8.210 0.138 0.000 0.411 106 Y N 0.418 120.747 120.300 0.048 0.000 2.139 106 Y HA -0.508 4.026 4.550 -0.026 0.000 0.282 106 Y C 1.750 177.582 175.900 -0.113 0.000 1.179 106 Y CA 4.621 62.675 58.100 -0.078 0.000 1.161 106 Y CB -0.609 37.699 38.460 -0.252 0.000 0.970 106 Y HN -0.433 8.115 8.280 0.316 -0.079 0.511 107 A N -3.689 119.173 122.820 0.070 0.000 2.015 107 A HA -0.294 4.013 4.320 -0.021 0.000 0.219 107 A C 1.043 178.647 177.584 0.033 0.000 1.163 107 A CA 2.415 54.462 52.037 0.017 0.000 0.646 107 A CB -0.304 18.697 19.000 0.002 0.000 0.806 107 A HN -0.110 8.094 8.150 0.091 0.000 0.448 108 L N -4.476 116.782 121.223 0.058 0.000 2.168 108 L HA -0.015 4.330 4.340 0.010 0.000 0.203 108 L C 1.321 178.206 176.870 0.025 0.000 1.078 108 L CA 2.439 57.290 54.840 0.019 0.000 0.780 108 L CB 0.312 42.359 42.059 -0.020 0.000 0.939 108 L HN -0.698 7.485 8.230 0.101 0.108 0.451 109 F N -1.807 118.170 119.950 0.044 0.000 2.325 109 F HA -0.185 4.467 4.527 0.209 0.000 0.299 109 F C 2.188 177.964 175.800 -0.040 0.000 1.090 109 F CA 2.739 60.764 58.000 0.040 0.000 1.392 109 F CB 0.522 39.472 39.000 -0.083 0.000 1.053 109 F HN 0.112 8.454 8.300 0.246 0.105 0.521 110 Q N -0.861 118.962 119.800 0.040 0.000 2.105 110 Q HA -0.381 3.739 4.340 -0.367 0.000 0.217 110 Q C -0.362 175.630 176.000 -0.013 0.000 1.029 110 Q CA 3.803 59.514 55.803 -0.154 0.000 0.899 110 Q CB -3.297 25.351 28.738 -0.149 0.000 1.000 110 Q HN -0.066 8.244 8.270 0.067 0.000 0.414 111 P HA -0.061 4.547 4.420 0.313 0.000 0.223 111 P C -0.010 177.261 177.300 -0.049 0.000 1.151 111 P CA 1.448 64.567 63.100 0.033 0.000 0.787 111 P CB -0.272 31.306 31.700 -0.202 0.000 0.788 112 H N -5.364 113.776 119.070 0.116 0.000 2.553 112 H HA 0.120 4.733 4.556 0.096 0.000 0.265 112 H C -0.116 175.319 175.328 0.179 0.000 0.964 112 H CA 0.189 56.309 56.048 0.121 0.000 1.156 112 H CB 1.361 31.143 29.762 0.033 0.000 1.411 112 H HN -0.031 8.098 8.280 0.046 0.178 0.558 113 L N 0.117 121.479 121.223 0.231 0.000 2.426 113 L HA -0.109 4.400 4.340 0.085 -0.117 0.271 113 L C 0.504 177.432 176.870 0.096 0.000 1.169 113 L CA -0.990 53.910 54.840 0.100 0.000 0.836 113 L CB -1.047 40.989 42.059 -0.037 0.000 1.112 113 L HN -0.785 7.558 8.230 0.188 0.000 0.465 114 D N 3.191 123.620 120.400 0.048 0.000 2.103 114 D HA -0.322 4.363 4.640 0.074 0.000 0.190 114 D C -0.418 175.931 176.300 0.082 0.000 0.997 114 D CA 3.755 57.783 54.000 0.048 0.000 0.833 114 D CB 1.004 41.796 40.800 -0.014 0.000 0.961 114 D HN 0.255 8.628 8.370 0.005 0.000 0.447 115 R N -6.200 114.334 120.500 0.056 0.000 2.740 115 R HA 0.468 4.997 4.340 0.174 -0.085 0.273 115 R C -1.575 174.770 176.300 0.076 0.000 0.998 115 R CA -1.230 54.940 56.100 0.116 0.000 0.900 115 R CB 4.121 34.505 30.300 0.139 0.000 1.223 115 R HN -0.920 7.348 8.270 -0.004 0.000 0.466 116 M N 2.256 121.941 119.600 0.142 0.000 2.754 116 M HA 0.396 4.926 4.480 0.083 0.000 0.327 116 M C -0.059 176.474 176.300 0.388 0.000 1.288 116 M CA -0.670 54.735 55.300 0.174 0.000 1.324 116 M CB 0.587 33.157 32.600 -0.049 0.000 1.169 116 M HN 0.664 8.984 8.290 0.253 0.121 0.494 117 V N 4.168 124.272 119.914 0.315 0.000 2.529 117 V HA 0.007 4.469 4.120 0.267 -0.182 0.292 117 V C -1.401 174.896 176.094 0.338 0.000 1.028 117 V CA 1.064 63.539 62.300 0.292 0.000 1.074 117 V CB 0.192 32.148 31.823 0.222 0.000 0.958 117 V HN 0.171 8.504 8.190 0.239 0.000 0.481 118 L N 7.308 128.684 121.223 0.254 0.000 2.303 118 L HA 0.978 5.575 4.340 0.149 -0.167 0.256 118 L C -2.460 174.431 176.870 0.035 0.000 1.034 118 L CA -2.265 52.663 54.840 0.145 0.000 0.832 118 L CB 4.918 47.065 42.059 0.147 0.000 1.403 118 L HN 1.197 9.442 8.230 0.222 0.118 0.419 119 S N 0.094 115.760 115.700 -0.056 0.000 2.774 119 S HA 0.457 5.118 4.470 0.060 -0.155 0.297 119 S C -1.044 173.498 174.600 -0.097 0.000 1.143 119 S CA -1.131 56.997 58.200 -0.119 0.000 1.090 119 S CB 1.254 64.139 63.200 -0.525 0.000 1.019 119 S HN 0.599 8.862 8.310 -0.078 0.000 0.482 120 R N 7.004 127.513 120.500 0.016 0.000 2.308 120 R HA 0.288 4.724 4.340 -0.062 -0.133 0.325 120 R C -0.733 175.562 176.300 -0.007 0.000 1.161 120 R CA -1.707 54.379 56.100 -0.024 0.000 1.022 120 R CB -0.700 29.574 30.300 -0.043 0.000 1.091 120 R HN 0.955 9.177 8.270 0.098 0.107 0.497 121 V N 8.162 128.020 119.914 -0.094 0.000 2.347 121 V HA 0.449 4.517 4.120 -0.088 0.000 0.280 121 V C -1.847 174.143 176.094 -0.174 0.000 1.021 121 V CA -2.513 59.676 62.300 -0.186 0.000 0.847 121 V CB 0.831 32.311 31.823 -0.572 0.000 0.990 121 V HN 0.287 8.320 8.190 -0.099 0.097 0.444 122 P HA -0.003 4.324 4.420 -0.156 0.000 0.296 122 P C 0.278 177.520 177.300 -0.097 0.000 1.295 122 P CA 0.305 63.331 63.100 -0.122 0.000 0.754 122 P CB 0.625 32.279 31.700 -0.075 0.000 1.311 123 G N -3.537 105.229 108.800 -0.058 0.000 2.313 123 G HA2 -0.251 3.748 3.960 0.065 0.000 0.215 123 G HA3 -0.251 3.840 3.960 0.218 0.000 0.215 123 G C -1.262 173.654 174.900 0.027 0.000 1.023 123 G CA -0.359 44.775 45.100 0.057 0.000 0.626 123 G HN 0.186 8.434 8.290 -0.071 0.000 0.503 124 E N -1.374 118.678 120.200 -0.248 0.000 7.319 124 E HA -0.305 3.837 4.350 -0.346 0.000 0.251 124 E C -2.274 174.339 176.600 0.023 0.000 0.944 124 E CA 0.436 56.719 56.400 -0.194 0.000 1.530 124 E CB -0.262 29.400 29.700 -0.064 0.000 0.918 124 E HN 0.056 8.104 8.360 -0.391 0.077 0.271 125 Y N 0.399 120.707 120.300 0.014 0.000 2.598 125 Y HA 0.222 4.780 4.550 0.012 0.000 0.340 125 Y C 0.667 176.557 175.900 -0.016 0.000 1.038 125 Y CA -2.234 55.867 58.100 0.002 0.000 1.100 125 Y CB 1.646 40.105 38.460 -0.002 0.000 1.281 125 Y HN -0.001 8.151 8.280 -0.213 0.000 0.488 126 E N 0.531 120.820 120.200 0.149 0.000 2.008 126 E HA -0.103 4.293 4.350 0.078 0.000 0.191 126 E C 0.056 176.689 176.600 0.054 0.000 0.986 126 E CA 0.796 57.243 56.400 0.079 0.000 0.807 126 E CB 0.398 30.134 29.700 0.059 0.000 0.766 126 E HN 0.353 8.814 8.360 0.169 0.000 0.450 127 G N 0.052 108.857 108.800 0.008 0.000 2.927 127 G HA2 -0.087 3.671 3.960 -0.337 0.000 0.234 127 G HA3 -0.087 3.961 3.960 0.147 0.000 0.234 127 G C -1.250 173.668 174.900 0.030 0.000 3.444 127 G CA -0.496 44.580 45.100 -0.040 0.000 0.715 127 G HN -0.458 7.840 8.290 0.013 0.000 0.422 128 D N 1.505 121.852 120.400 -0.088 0.000 2.999 128 D HA 0.206 4.904 4.640 0.096 0.000 0.273 128 D C 0.357 176.686 176.300 0.049 0.000 1.485 128 D CA 0.462 54.473 54.000 0.018 0.000 1.101 128 D CB 1.570 42.363 40.800 -0.012 0.000 1.109 128 D HN -0.103 8.194 8.370 -0.121 0.000 0.368 129 T N 3.489 118.024 114.554 -0.031 0.000 2.771 129 T HA 0.164 4.590 4.350 0.126 0.000 0.291 129 T C -1.651 173.040 174.700 -0.015 0.000 0.954 129 T CA 0.715 62.837 62.100 0.037 0.000 1.045 129 T CB 0.667 69.546 68.868 0.018 0.000 0.917 129 T HN -0.272 7.927 8.240 -0.069 0.000 0.484 130 Y N 5.488 125.819 120.300 0.051 0.000 2.409 130 Y HA 0.176 4.893 4.550 0.075 -0.122 0.339 130 Y C -1.127 174.809 175.900 0.061 0.000 1.033 130 Y CA -0.755 57.379 58.100 0.055 0.000 1.094 130 Y CB 2.784 41.258 38.460 0.024 0.000 1.210 130 Y HN 0.406 8.878 8.280 0.320 0.000 0.456 131 Y N 4.234 124.569 120.300 0.059 0.000 2.307 131 Y HA 0.255 4.753 4.550 -0.087 0.000 0.324 131 Y C -2.051 173.798 175.900 -0.085 0.000 1.238 131 Y CA -1.713 56.346 58.100 -0.069 0.000 1.280 131 Y CB 2.296 40.673 38.460 -0.138 0.000 1.248 131 Y HN 0.480 8.923 8.280 0.272 0.000 0.508 132 P HA -0.029 4.280 4.420 -0.185 0.000 0.274 132 P C -1.736 175.379 177.300 -0.309 0.000 1.246 132 P CA -0.687 62.218 63.100 -0.325 0.000 0.795 132 P CB 0.645 32.153 31.700 -0.319 0.000 1.006 133 E N 0.223 120.258 120.200 -0.274 0.000 2.422 133 E HA -0.222 3.686 4.350 -0.736 0.000 0.260 133 E C -0.721 175.717 176.600 -0.269 0.000 1.108 133 E CA 0.048 56.202 56.400 -0.410 0.000 0.943 133 E CB 0.339 29.889 29.700 -0.251 0.000 0.961 133 E HN 0.090 8.340 8.360 -0.183 0.000 0.443 134 W N -1.891 119.472 121.300 0.106 0.000 2.606 134 W HA 0.343 5.209 4.660 0.344 0.000 0.332 134 W C -1.604 174.951 176.519 0.060 0.000 1.052 134 W CA -2.229 55.152 57.345 0.060 0.000 1.223 134 W CB 0.997 30.264 29.460 -0.321 0.000 1.383 134 W HN 0.073 7.690 8.180 -0.937 0.000 0.524 135 D N 1.822 122.325 120.400 0.171 0.000 2.668 135 D HA 0.176 4.872 4.640 0.093 0.000 0.249 135 D C -0.760 175.573 176.300 0.056 0.000 1.150 135 D CA -1.695 52.294 54.000 -0.019 0.000 1.090 135 D CB 2.699 43.331 40.800 -0.280 0.000 1.244 135 D HN -0.082 8.430 8.370 0.236 0.000 0.636 136 A N -2.015 120.795 122.820 -0.018 0.000 1.977 136 A HA 0.349 4.787 4.320 0.198 0.000 0.197 136 A C 0.532 178.102 177.584 -0.024 0.000 1.554 136 A CA 0.597 52.673 52.037 0.065 0.000 1.037 136 A CB 1.137 20.192 19.000 0.091 0.000 1.083 136 A HN 0.146 8.241 8.150 -0.091 0.000 0.471 137 A N -1.675 121.077 122.820 -0.113 0.000 2.081 137 A HA 0.011 4.292 4.320 -0.065 0.000 0.214 137 A C 1.124 178.566 177.584 -0.236 0.000 1.158 137 A CA 1.018 52.979 52.037 -0.127 0.000 0.724 137 A CB 0.543 19.485 19.000 -0.096 0.000 0.826 137 A HN -0.181 8.041 8.150 -0.149 -0.161 0.463 138 E N -1.248 118.655 120.200 -0.495 0.000 2.031 138 E HA -0.186 3.865 4.350 -0.499 0.000 0.193 138 E C -0.389 175.850 176.600 -0.603 0.000 0.994 138 E CA 2.051 57.955 56.400 -0.826 0.000 0.800 138 E CB 0.337 29.031 29.700 -1.677 0.000 0.752 138 E HN 0.477 8.526 8.360 -0.518 0.000 0.447 139 W N -6.508 114.864 121.300 0.121 0.000 3.097 139 W HA 0.580 5.470 4.660 0.197 -0.112 0.335 139 W C -1.557 175.207 176.519 0.409 0.000 1.114 139 W CA -3.080 54.401 57.345 0.228 0.000 1.231 139 W CB 1.202 30.787 29.460 0.208 0.000 1.388 139 W HN -0.581 7.002 8.180 -0.996 0.000 0.485 140 E N 0.066 120.565 120.200 0.497 0.000 2.267 140 E HA 0.171 4.756 4.350 0.392 0.000 0.258 140 E C -0.867 175.921 176.600 0.313 0.000 1.074 140 E CA -1.918 54.707 56.400 0.374 0.000 0.915 140 E CB 2.648 32.461 29.700 0.187 0.000 1.186 140 E HN 0.894 9.527 8.360 0.455 0.000 0.439 141 L N 1.595 122.804 121.223 -0.024 0.000 2.283 141 L HA 0.031 4.100 4.340 -0.451 0.000 0.287 141 L C -0.218 176.598 176.870 -0.090 0.000 1.073 141 L CA 0.026 54.706 54.840 -0.266 0.000 0.822 141 L CB -1.236 40.569 42.059 -0.424 0.000 1.186 141 L HN 0.343 8.577 8.230 0.006 0.000 0.436 142 D N 8.533 128.914 120.400 -0.033 0.000 2.085 142 D HA -0.083 4.569 4.640 0.020 0.000 0.199 142 D C -0.503 175.772 176.300 -0.040 0.000 0.981 142 D CA 1.844 55.845 54.000 0.003 0.000 0.834 142 D CB 0.984 41.822 40.800 0.062 0.000 0.992 142 D HN 0.607 8.847 8.370 -0.049 0.100 0.457 143 A N -1.735 121.040 122.820 -0.075 0.000 2.488 143 A HA 0.336 4.611 4.320 -0.075 0.000 0.298 143 A C -2.775 174.729 177.584 -0.133 0.000 1.044 143 A CA -0.382 51.606 52.037 -0.081 0.000 0.693 143 A CB 2.686 21.665 19.000 -0.036 0.000 1.272 143 A HN -0.424 7.673 8.150 -0.088 0.000 0.402 144 E N 3.562 123.682 120.200 -0.132 0.000 2.191 144 E HA 0.548 4.938 4.350 -0.165 -0.140 0.263 144 E C -1.272 175.269 176.600 -0.098 0.000 0.881 144 E CA -0.954 55.358 56.400 -0.146 0.000 0.757 144 E CB 2.155 31.746 29.700 -0.181 0.000 1.147 144 E HN 0.289 8.585 8.360 -0.106 0.000 0.414 145 T N 6.173 120.672 114.554 -0.092 0.000 2.900 145 T HA 0.287 4.610 4.350 -0.045 0.000 0.303 145 T C -2.109 172.565 174.700 -0.042 0.000 1.142 145 T CA -1.586 60.485 62.100 -0.049 0.000 1.007 145 T CB 2.833 71.698 68.868 -0.005 0.000 1.156 145 T HN 0.628 8.799 8.240 -0.114 0.000 0.490 146 D N 4.093 124.486 120.400 -0.012 0.000 2.304 146 D HA 0.004 4.595 4.640 -0.082 0.000 0.250 146 D C -1.156 175.155 176.300 0.019 0.000 1.107 146 D CA 0.145 54.121 54.000 -0.041 0.000 0.885 146 D CB 0.429 41.190 40.800 -0.065 0.000 1.192 146 D HN 0.134 8.498 8.370 -0.010 0.000 0.436 147 H N 3.514 122.324 119.070 -0.432 0.000 2.908 147 H HA 0.306 4.613 4.556 -0.414 0.000 0.350 147 H C -0.922 174.016 175.328 -0.650 0.000 1.217 147 H CA -1.503 54.153 56.048 -0.653 0.000 1.168 147 H CB 4.217 33.308 29.762 -1.119 0.000 1.891 147 H HN 0.053 8.184 8.280 -0.248 0.000 0.566 148 E N 1.292 121.202 120.200 -0.483 0.000 2.081 148 E HA -0.227 3.991 4.350 -0.219 0.000 0.270 148 E C -0.161 176.318 176.600 -0.202 0.000 1.180 148 E CA 0.937 57.175 56.400 -0.270 0.000 0.926 148 E CB -0.704 28.897 29.700 -0.165 0.000 1.035 148 E HN 0.340 8.391 8.360 -0.514 0.000 0.418 149 G N 3.603 112.309 108.800 -0.156 0.000 2.241 149 G HA2 -0.335 3.570 3.960 -0.091 0.000 0.244 149 G HA3 -0.335 3.595 3.960 -0.049 0.000 0.244 149 G C -1.551 173.335 174.900 -0.023 0.000 0.998 149 G CA 0.250 45.300 45.100 -0.083 0.000 0.621 149 G HN -0.026 8.153 8.290 -0.185 0.000 0.519 150 F N -5.086 114.785 119.950 -0.133 0.000 2.923 150 F HA 0.647 5.177 4.527 -0.162 -0.100 0.323 150 F C -2.609 173.146 175.800 -0.074 0.000 1.189 150 F CA -2.188 55.730 58.000 -0.137 0.000 0.930 150 F CB 2.072 40.962 39.000 -0.182 0.000 1.414 150 F HN -0.816 7.156 8.300 -0.421 0.075 0.496 151 T N 0.733 115.381 114.554 0.156 0.000 2.791 151 T HA 0.263 4.649 4.350 -0.083 -0.087 0.288 151 T C -0.453 174.328 174.700 0.135 0.000 0.999 151 T CA -1.581 60.536 62.100 0.029 0.000 0.952 151 T CB 1.897 70.743 68.868 -0.037 0.000 0.938 151 T HN 0.360 8.623 8.240 0.244 0.123 0.444 152 L N 7.650 128.872 121.223 -0.002 0.000 2.485 152 L HA 0.191 4.734 4.340 0.095 -0.146 0.275 152 L C -1.500 175.318 176.870 -0.088 0.000 1.207 152 L CA 0.881 55.684 54.840 -0.060 0.000 0.855 152 L CB 0.638 42.443 42.059 -0.424 0.000 1.114 152 L HN 0.670 8.807 8.230 -0.155 0.000 0.485 153 Q N 4.667 124.431 119.800 -0.061 0.000 2.275 153 Q HA 0.413 4.758 4.340 -0.189 -0.118 0.258 153 Q C -2.030 173.952 176.000 -0.030 0.000 0.960 153 Q CA -0.522 55.213 55.803 -0.113 0.000 0.801 153 Q CB 4.013 32.684 28.738 -0.113 0.000 1.302 153 Q HN 0.587 8.851 8.270 -0.011 0.000 0.433 154 E N 5.963 126.122 120.200 -0.069 0.000 2.129 154 E HA 0.299 4.739 4.350 0.150 0.000 0.268 154 E C -1.638 174.991 176.600 0.049 0.000 0.900 154 E CA -1.120 55.311 56.400 0.051 0.000 0.755 154 E CB 2.439 32.169 29.700 0.050 0.000 1.117 154 E HN 0.887 9.050 8.360 -0.148 0.109 0.410 155 W N 4.784 126.138 121.300 0.091 0.000 2.391 155 W HA 0.220 5.094 4.660 0.134 -0.133 0.311 155 W C -0.556 176.054 176.519 0.152 0.000 1.087 155 W CA -0.495 56.930 57.345 0.134 0.000 1.209 155 W CB 1.993 31.545 29.460 0.153 0.000 1.273 155 W HN 0.487 8.830 8.180 0.463 0.114 0.482 156 V N 3.008 123.156 119.914 0.390 0.000 2.472 156 V HA 0.373 4.654 4.120 0.268 0.000 0.290 156 V C -0.924 175.392 176.094 0.370 0.000 1.037 156 V CA -2.923 59.557 62.300 0.300 0.000 0.908 156 V CB 3.513 35.447 31.823 0.187 0.000 0.985 156 V HN 0.893 9.213 8.190 0.390 0.105 0.454 157 R N 6.982 127.682 120.500 0.333 0.000 2.758 157 R HA -0.197 4.559 4.340 0.436 -0.154 0.263 157 R C 0.015 176.435 176.300 0.201 0.000 1.010 157 R CA 1.063 57.354 56.100 0.318 0.000 1.114 157 R CB 0.428 30.889 30.300 0.267 0.000 0.985 157 R HN -0.354 8.078 8.270 0.269 0.000 0.439 158 S N 1.811 117.598 115.700 0.144 0.000 2.714 158 S HA -0.300 4.228 4.470 0.097 0.000 0.318 158 S C -0.404 174.240 174.600 0.072 0.000 1.219 158 S CA 1.922 60.174 58.200 0.085 0.000 1.175 158 S CB 0.169 63.386 63.200 0.028 0.000 0.961 158 S HN -0.269 8.130 8.310 0.149 0.000 0.518 159 A N 7.148 130.011 122.820 0.072 0.000 2.301 159 A HA 0.255 4.609 4.320 0.058 0.000 0.298 159 A C -0.435 177.173 177.584 0.041 0.000 1.185 159 A CA -0.405 51.667 52.037 0.058 0.000 0.830 159 A CB 0.842 19.879 19.000 0.062 0.000 1.112 159 A HN -0.019 8.334 8.150 0.087 -0.152 0.508 160 S N 2.257 117.977 115.700 0.034 0.000 2.499 160 S HA 0.059 4.543 4.470 0.023 0.000 0.275 160 S C -0.163 174.451 174.600 0.023 0.000 1.257 160 S CA 0.194 58.410 58.200 0.026 0.000 1.050 160 S CB 0.084 63.297 63.200 0.022 0.000 0.937 160 S HN 0.313 8.646 8.310 0.037 0.000 0.490 161 S N 5.741 121.453 115.700 0.020 0.000 3.039 161 S HA 0.120 4.600 4.470 0.018 0.000 0.251 161 S C -1.054 173.555 174.600 0.014 0.000 1.064 161 S CA 0.565 58.776 58.200 0.018 0.000 0.822 161 S CB 0.906 64.117 63.200 0.019 0.000 0.802 161 S HN 0.577 8.898 8.310 0.020 0.000 0.519 162 R N 0.000 120.508 120.500 0.013 0.000 2.786 162 R HA 0.000 4.346 4.340 0.010 0.000 0.208 162 R CA 0.000 56.106 56.100 0.010 0.000 0.921 162 R CB 0.000 30.305 30.300 0.009 0.000 0.687 162 R HN 0.000 8.278 8.270 0.014 0.000 0.535