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 2erm_20_A DATA FIRST_RESID 22 DATA SEQUENCE YKKPKLLYCS NGGHFLRILP DGTVDGTRDR SDQHIQLQLS AESVGEVYIK DATA SEQUENCE STETGQYLAM DTDGLLYGSQ TPNEECLFLE RLEENHYNTY ISKKHAEKNW DATA SEQUENCE FVGLKKNGSC KRGPRTHYGQ KAILFLPLPV SSD 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 22 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 22 Y C 0.000 175.894 175.900 -0.009 0.000 1.272 22 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 22 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 23 K N 7.300 127.730 120.400 0.052 0.000 1.826 23 K HA -0.233 4.119 4.320 -0.043 -0.058 0.214 23 K C -0.895 175.730 176.600 0.041 0.000 1.139 23 K CA 0.911 57.203 56.287 0.008 0.000 1.311 23 K CB -1.600 30.903 32.500 0.005 0.000 1.014 23 K HN 0.510 9.130 8.250 0.050 -0.340 0.272 24 K N 3.142 123.567 120.400 0.041 0.000 2.814 24 K HA 0.365 4.709 4.320 0.041 0.000 0.205 24 K C -2.649 173.967 176.600 0.027 0.000 1.093 24 K CA -2.976 53.345 56.287 0.056 0.000 1.035 24 K CB 0.578 33.143 32.500 0.108 0.000 1.220 24 K HN -0.124 8.079 8.250 -0.002 0.045 0.576 25 P HA 0.378 4.861 4.420 -0.037 -0.086 0.284 25 P C -1.612 175.701 177.300 0.023 0.000 1.292 25 P CA -1.100 61.997 63.100 -0.005 0.000 0.800 25 P CB 1.784 33.482 31.700 -0.003 0.000 1.188 26 K N -2.463 117.950 120.400 0.023 0.000 2.397 26 K HA 0.523 5.084 4.320 0.065 -0.202 0.253 26 K C -1.233 175.411 176.600 0.072 0.000 0.932 26 K CA -1.212 55.105 56.287 0.050 0.000 0.795 26 K CB 3.781 36.305 32.500 0.041 0.000 1.159 26 K HN 0.450 8.592 8.250 0.002 0.110 0.424 27 L N 1.770 123.071 121.223 0.129 0.000 2.295 27 L HA 0.362 4.814 4.340 0.186 0.000 0.285 27 L C -0.752 176.240 176.870 0.203 0.000 1.035 27 L CA -2.458 52.505 54.840 0.207 0.000 0.806 27 L CB 1.067 43.340 42.059 0.357 0.000 1.214 27 L HN 0.608 8.811 8.230 0.128 0.103 0.426 28 L N 2.444 123.789 121.223 0.203 0.000 2.277 28 L HA 0.254 4.894 4.340 0.298 -0.121 0.284 28 L C -1.408 175.704 176.870 0.403 0.000 1.028 28 L CA -0.904 54.092 54.840 0.261 0.000 0.835 28 L CB 0.234 42.316 42.059 0.038 0.000 1.215 28 L HN 0.575 8.917 8.230 0.187 0.000 0.425 29 Y N 6.852 127.254 120.300 0.170 0.000 2.594 29 Y HA 0.251 4.835 4.550 -0.203 -0.155 0.342 29 Y C -1.239 174.651 175.900 -0.016 0.000 1.010 29 Y CA -2.070 55.981 58.100 -0.081 0.000 1.270 29 Y CB 0.619 38.884 38.460 -0.325 0.000 1.125 29 Y HN 0.999 9.528 8.280 0.415 0.000 0.513 30 C N 10.065 129.233 119.300 -0.220 0.000 2.677 30 C HA -0.111 3.916 4.460 -0.979 -0.154 0.398 30 C C 1.167 175.762 174.990 -0.657 0.000 1.378 30 C CA -0.123 58.510 59.018 -0.642 0.000 1.543 30 C CB 0.971 28.371 27.740 -0.566 0.000 2.356 30 C HN 0.864 8.976 8.230 -0.057 0.085 0.609 31 S N 11.703 127.062 115.700 -0.568 0.000 2.380 31 S HA -0.439 3.840 4.470 -0.317 0.000 0.229 31 S C 2.280 176.615 174.600 -0.443 0.000 1.043 31 S CA 4.400 62.325 58.200 -0.457 0.000 1.038 31 S CB -0.699 62.133 63.200 -0.614 0.000 0.872 31 S HN 0.828 8.787 8.310 -0.585 0.000 0.456 32 N N 3.656 122.104 118.700 -0.419 0.000 2.073 32 N HA -0.289 4.289 4.740 -0.270 0.000 0.199 32 N C 0.282 175.624 175.510 -0.279 0.000 1.023 32 N CA 2.398 55.275 53.050 -0.288 0.000 0.880 32 N CB -0.007 38.352 38.487 -0.213 0.000 1.052 32 N HN -0.014 8.057 8.380 -0.496 0.012 0.449 33 G N -5.238 103.250 108.800 -0.520 0.000 4.803 33 G HA2 0.262 3.958 3.960 -0.439 0.000 0.266 33 G HA3 0.262 3.731 3.960 -0.818 0.000 0.266 33 G C -1.015 173.221 174.900 -1.106 0.000 1.111 33 G CA -0.846 43.780 45.100 -0.789 0.000 0.874 33 G HN -0.814 7.141 8.290 -0.559 0.000 0.555 34 G N -0.154 108.120 108.800 -0.876 0.000 2.422 34 G HA2 -0.500 2.436 3.960 -1.782 0.000 0.301 34 G HA3 -0.500 3.049 3.960 -0.683 0.000 0.301 34 G C -0.320 173.882 174.900 -1.163 0.000 0.981 34 G CA 0.938 45.330 45.100 -1.181 0.000 0.994 34 G HN 0.055 7.808 8.290 -0.679 0.130 0.514 35 H N -0.356 118.310 119.070 -0.674 0.000 2.723 35 H HA 0.056 4.622 4.556 -0.105 -0.073 0.294 35 H C 0.016 175.207 175.328 -0.228 0.000 1.079 35 H CA -1.140 54.736 56.048 -0.286 0.000 1.411 35 H CB -0.711 28.966 29.762 -0.142 0.000 1.439 35 H HN -0.260 7.546 8.280 -0.791 0.000 0.474 36 F N 4.279 124.322 119.950 0.155 0.000 2.571 36 F HA -0.227 4.602 4.527 0.299 -0.123 0.390 36 F C 0.227 176.137 175.800 0.183 0.000 1.043 36 F CA 1.186 59.322 58.000 0.227 0.000 1.164 36 F CB -0.621 38.503 39.000 0.206 0.000 1.049 36 F HN 1.020 9.529 8.300 0.496 0.088 0.552 37 L N 5.370 126.786 121.223 0.321 0.000 2.562 37 L HA -0.005 4.600 4.340 0.210 -0.139 0.271 37 L C -1.164 175.804 176.870 0.164 0.000 1.167 37 L CA 0.779 55.753 54.840 0.222 0.000 0.917 37 L CB 0.264 42.420 42.059 0.162 0.000 1.187 37 L HN 0.741 9.170 8.230 0.331 0.000 0.482 38 R N 8.341 128.920 120.500 0.131 0.000 2.439 38 R HA 0.429 5.023 4.340 0.137 -0.172 0.310 38 R C -2.232 174.114 176.300 0.076 0.000 0.955 38 R CA -1.555 54.619 56.100 0.123 0.000 0.853 38 R CB 3.015 33.398 30.300 0.138 0.000 1.171 38 R HN 1.016 9.250 8.270 0.118 0.106 0.449 39 I N 6.776 127.384 120.570 0.062 0.000 2.378 39 I HA 0.371 4.671 4.170 0.002 -0.129 0.291 39 I C -2.775 173.295 176.117 -0.080 0.000 0.992 39 I CA -1.605 59.697 61.300 0.003 0.000 1.154 39 I CB 2.960 40.954 38.000 -0.010 0.000 1.315 39 I HN 0.595 8.773 8.210 0.096 0.090 0.448 40 L N 6.942 128.081 121.223 -0.140 0.000 2.322 40 L HA 0.523 4.458 4.340 -0.675 0.000 0.279 40 L C -0.834 175.891 176.870 -0.242 0.000 1.036 40 L CA -2.976 51.672 54.840 -0.320 0.000 0.807 40 L CB -0.268 41.671 42.059 -0.199 0.000 1.226 40 L HN 0.686 8.764 8.230 -0.071 0.109 0.433 41 P HA -0.289 4.242 4.420 -0.109 -0.177 0.219 41 P C 0.323 177.582 177.300 -0.068 0.000 1.161 41 P CA 2.594 65.608 63.100 -0.145 0.000 0.909 41 P CB -0.000 31.627 31.700 -0.121 0.000 0.793 42 D N -5.805 114.557 120.400 -0.062 0.000 2.190 42 D HA -0.269 4.364 4.640 -0.012 0.000 0.200 42 D C 1.169 177.473 176.300 0.008 0.000 0.992 42 D CA 1.157 55.144 54.000 -0.022 0.000 0.854 42 D CB -0.145 40.641 40.800 -0.024 0.000 0.936 42 D HN 0.060 8.358 8.370 -0.095 0.015 0.462 43 G N -1.264 107.542 108.800 0.009 0.000 2.705 43 G HA2 -0.252 3.751 3.960 0.071 0.000 0.193 43 G HA3 -0.252 3.770 3.960 0.102 0.000 0.193 43 G C -0.624 174.324 174.900 0.080 0.000 1.015 43 G CA -0.355 44.786 45.100 0.068 0.000 0.743 43 G HN 0.105 8.217 8.290 -0.029 0.161 0.476 44 T N 2.958 117.537 114.554 0.042 0.000 2.698 44 T HA 0.117 4.522 4.350 0.092 0.000 0.295 44 T C -1.444 173.277 174.700 0.034 0.000 1.007 44 T CA 1.076 63.206 62.100 0.049 0.000 0.980 44 T CB 1.602 70.485 68.868 0.025 0.000 1.036 44 T HN 0.141 8.858 8.240 0.014 -0.468 0.526 45 V N -0.014 119.925 119.914 0.041 0.000 3.147 45 V HA 0.650 4.940 4.120 0.022 -0.157 0.306 45 V C -2.645 173.464 176.094 0.025 0.000 1.209 45 V CA -2.242 60.078 62.300 0.033 0.000 1.023 45 V CB 4.475 36.323 31.823 0.042 0.000 1.059 45 V HN 0.177 8.395 8.190 0.046 0.000 0.435 46 D N 2.767 123.181 120.400 0.024 0.000 2.992 46 D HA 0.144 4.771 4.640 -0.022 0.000 0.349 46 D C -2.165 174.140 176.300 0.009 0.000 1.393 46 D CA -0.566 53.433 54.000 -0.001 0.000 0.887 46 D CB 2.082 42.878 40.800 -0.006 0.000 1.447 46 D HN 0.765 9.157 8.370 0.037 0.000 0.524 47 G N -3.762 105.006 108.800 -0.054 0.000 2.478 47 G HA2 0.464 4.600 3.960 0.080 0.000 0.317 47 G HA3 0.464 4.214 3.960 -0.350 0.000 0.317 47 G C -2.157 172.804 174.900 0.102 0.000 1.259 47 G CA -0.874 44.200 45.100 -0.043 0.000 0.933 47 G HN 0.311 8.454 8.290 -0.099 0.088 0.478 48 T N 4.381 119.073 114.554 0.229 0.000 2.770 48 T HA 0.364 4.840 4.350 0.211 0.000 0.283 48 T C 0.619 175.529 174.700 0.349 0.000 0.988 48 T CA -2.356 59.895 62.100 0.252 0.000 0.957 48 T CB 2.097 71.076 68.868 0.186 0.000 0.930 48 T HN 0.181 8.586 8.240 0.275 0.000 0.443 49 R N 7.958 128.616 120.500 0.264 0.000 2.170 49 R HA -0.190 4.343 4.340 0.018 -0.182 0.242 49 R C -0.587 175.944 176.300 0.385 0.000 1.145 49 R CA 2.255 58.457 56.100 0.171 0.000 0.984 49 R CB 0.195 30.527 30.300 0.053 0.000 0.869 49 R HN 0.622 9.032 8.270 0.232 0.000 0.455 50 D N -2.557 118.041 120.400 0.330 0.000 2.738 50 D HA 0.128 4.990 4.640 0.371 0.000 0.237 50 D C -0.795 175.444 176.300 -0.101 0.000 1.123 50 D CA -1.064 53.057 54.000 0.200 0.000 0.856 50 D CB 3.282 44.147 40.800 0.108 0.000 1.552 50 D HN -0.649 7.823 8.370 0.241 0.043 0.480 51 R N 4.011 124.190 120.500 -0.534 0.000 4.624 51 R HA 0.044 3.983 4.340 -0.669 0.000 0.214 51 R C -0.224 175.897 176.300 -0.299 0.000 2.026 51 R CA -0.572 55.109 56.100 -0.697 0.000 1.676 51 R CB -2.583 27.052 30.300 -1.108 0.000 1.291 51 R HN 0.457 8.434 8.270 -0.488 0.000 0.739 52 S N -0.330 115.273 115.700 -0.163 0.000 2.406 52 S HA -0.087 4.323 4.470 -0.101 0.000 0.224 52 S C 0.461 175.005 174.600 -0.092 0.000 1.030 52 S CA 1.578 59.720 58.200 -0.098 0.000 0.958 52 S CB 0.470 63.641 63.200 -0.048 0.000 0.811 52 S HN 0.018 8.151 8.310 -0.127 0.101 0.489 53 D N 0.978 121.329 120.400 -0.082 0.000 2.344 53 D HA 0.106 4.688 4.640 -0.096 0.000 0.244 53 D C 0.199 176.408 176.300 -0.151 0.000 1.134 53 D CA -0.333 53.612 54.000 -0.091 0.000 0.930 53 D CB 1.254 42.046 40.800 -0.014 0.000 1.175 53 D HN -0.250 8.077 8.370 -0.072 0.000 0.437 54 Q N 2.438 122.085 119.800 -0.255 0.000 2.172 54 Q HA -0.274 3.956 4.340 -0.183 0.000 0.200 54 Q C 1.218 177.071 176.000 -0.245 0.000 0.964 54 Q CA 2.226 57.859 55.803 -0.282 0.000 0.855 54 Q CB -0.033 28.491 28.738 -0.357 0.000 0.918 54 Q HN 0.427 8.495 8.270 -0.338 0.000 0.444 55 H N 0.812 119.872 119.070 -0.015 0.000 2.567 55 H HA -0.103 4.442 4.556 -0.017 0.000 0.276 55 H C 1.435 176.769 175.328 0.009 0.000 1.016 55 H CA 1.453 57.497 56.048 -0.007 0.000 1.186 55 H CB -0.813 28.949 29.762 0.000 0.000 1.351 55 H HN 0.305 8.760 8.280 -0.451 -0.445 0.605 56 I N -4.320 116.302 120.570 0.086 0.000 2.700 56 I HA -0.063 4.398 4.170 0.150 -0.201 0.261 56 I C 0.671 176.831 176.117 0.073 0.000 1.219 56 I CA 1.221 62.583 61.300 0.104 0.000 1.463 56 I CB -0.658 37.387 38.000 0.076 0.000 1.092 56 I HN -0.682 7.465 8.210 0.019 0.074 0.452 57 Q N 1.427 121.245 119.800 0.029 0.000 2.667 57 Q HA -0.214 4.121 4.340 -0.008 0.000 0.185 57 Q C -0.960 175.024 176.000 -0.028 0.000 1.117 57 Q CA -0.375 55.425 55.803 -0.006 0.000 0.937 57 Q CB -2.356 26.364 28.738 -0.029 0.000 1.710 57 Q HN 0.134 8.249 8.270 0.014 0.164 0.447 58 L N 1.399 122.611 121.223 -0.019 0.000 2.454 58 L HA 0.385 4.798 4.340 -0.089 -0.127 0.256 58 L C -0.196 176.629 176.870 -0.075 0.000 1.136 58 L CA -0.851 53.953 54.840 -0.060 0.000 0.804 58 L CB 1.556 43.582 42.059 -0.055 0.000 1.181 58 L HN 0.483 8.658 8.230 0.019 0.066 0.469 59 Q N -2.672 117.068 119.800 -0.100 0.000 2.353 59 Q HA 0.255 4.568 4.340 -0.045 0.000 0.275 59 Q C -2.623 173.339 176.000 -0.063 0.000 1.029 59 Q CA -0.563 55.192 55.803 -0.080 0.000 0.848 59 Q CB 5.115 33.771 28.738 -0.136 0.000 1.390 59 Q HN 0.555 8.752 8.270 -0.121 0.000 0.401 60 L N 5.479 126.690 121.223 -0.019 0.000 2.356 60 L HA 0.473 4.918 4.340 -0.028 -0.122 0.264 60 L C -1.613 175.296 176.870 0.064 0.000 1.029 60 L CA -0.954 53.885 54.840 -0.003 0.000 0.897 60 L CB 1.657 43.708 42.059 -0.014 0.000 1.256 60 L HN 0.846 9.496 8.230 0.005 -0.417 0.444 61 S N 7.909 123.676 115.700 0.111 0.000 2.415 61 S HA 0.195 4.744 4.470 0.132 0.000 0.313 61 S C -1.222 173.488 174.600 0.183 0.000 1.067 61 S CA -1.400 56.898 58.200 0.163 0.000 1.099 61 S CB 0.219 63.545 63.200 0.209 0.000 0.991 61 S HN 0.821 9.203 8.310 0.120 0.000 0.491 62 A N 8.121 131.018 122.820 0.127 0.000 2.511 62 A HA -0.092 4.374 4.320 0.067 -0.106 0.242 62 A C -0.508 177.140 177.584 0.106 0.000 1.069 62 A CA 0.320 52.413 52.037 0.093 0.000 0.763 62 A CB 0.393 19.439 19.000 0.077 0.000 1.001 62 A HN 0.687 8.905 8.150 0.113 0.000 0.498 63 E N 4.270 124.498 120.200 0.046 0.000 2.152 63 E HA 0.078 4.509 4.350 0.135 0.000 0.195 63 E C -0.103 176.513 176.600 0.027 0.000 0.934 63 E CA 0.405 56.844 56.400 0.065 0.000 0.869 63 E CB 1.505 31.207 29.700 0.003 0.000 0.842 63 E HN 0.624 8.857 8.360 -0.026 0.110 0.472 64 S N -2.744 112.950 115.700 -0.010 0.000 2.800 64 S HA 0.223 4.696 4.470 0.004 0.000 0.293 64 S C -0.511 174.082 174.600 -0.012 0.000 1.209 64 S CA -0.786 57.408 58.200 -0.011 0.000 0.884 64 S CB 2.427 65.613 63.200 -0.024 0.000 1.244 64 S HN -0.378 7.910 8.310 -0.037 0.000 0.540 65 V N 0.051 119.958 119.914 -0.012 0.000 2.501 65 V HA -0.304 3.818 4.120 0.002 0.000 0.225 65 V C 0.384 176.475 176.094 -0.004 0.000 1.267 65 V CA 0.828 63.124 62.300 -0.006 0.000 1.385 65 V CB -2.549 29.268 31.823 -0.010 0.000 1.360 65 V HN 0.556 8.738 8.190 -0.015 0.000 0.489 66 G N 5.971 114.776 108.800 0.009 0.000 2.143 66 G HA2 -0.380 3.603 3.960 0.037 0.000 0.249 66 G HA3 -0.380 3.592 3.960 0.020 0.000 0.249 66 G C -1.798 173.117 174.900 0.025 0.000 0.981 66 G CA -0.018 45.096 45.100 0.023 0.000 0.665 66 G HN 0.600 8.845 8.290 0.012 0.051 0.528 67 E N -0.935 119.260 120.200 -0.009 0.000 2.199 67 E HA 1.058 5.599 4.350 -0.007 -0.196 0.269 67 E C -1.271 175.268 176.600 -0.102 0.000 0.899 67 E CA -2.553 53.814 56.400 -0.055 0.000 0.772 67 E CB 2.928 32.559 29.700 -0.114 0.000 1.155 67 E HN -0.218 7.959 8.360 -0.017 0.173 0.408 68 V N -4.691 115.150 119.914 -0.122 0.000 2.971 68 V HA 0.622 4.817 4.120 -0.079 -0.123 0.309 68 V C -2.657 173.329 176.094 -0.179 0.000 1.130 68 V CA -2.764 59.494 62.300 -0.070 0.000 0.964 68 V CB 3.859 35.761 31.823 0.132 0.000 1.029 68 V HN 1.010 9.045 8.190 -0.071 0.112 0.427 69 Y N 1.828 122.193 120.300 0.108 0.000 2.328 69 Y HA 0.427 5.213 4.550 0.106 -0.172 0.337 69 Y C -0.163 175.797 175.900 0.100 0.000 0.966 69 Y CA -1.866 56.314 58.100 0.133 0.000 1.136 69 Y CB 1.898 40.483 38.460 0.208 0.000 1.170 69 Y HN 0.717 8.978 8.280 0.164 0.118 0.470 70 I N 5.347 126.074 120.570 0.261 0.000 2.322 70 I HA 0.310 4.637 4.170 -0.039 -0.181 0.292 70 I C -1.168 174.942 176.117 -0.013 0.000 1.060 70 I CA 0.063 61.385 61.300 0.036 0.000 1.309 70 I CB 0.007 37.940 38.000 -0.112 0.000 1.415 70 I HN 0.903 9.369 8.210 0.427 0.000 0.492 71 K N 7.317 127.633 120.400 -0.140 0.000 2.203 71 K HA 0.774 5.031 4.320 -0.422 -0.191 0.251 71 K C -0.445 175.999 176.600 -0.261 0.000 0.944 71 K CA -2.812 53.270 56.287 -0.343 0.000 0.829 71 K CB 2.975 35.147 32.500 -0.548 0.000 1.125 71 K HN 0.964 9.045 8.250 -0.106 0.106 0.430 72 S N 3.073 118.618 115.700 -0.258 0.000 2.562 72 S HA 0.223 4.767 4.470 -0.143 -0.159 0.281 72 S C 1.758 176.201 174.600 -0.262 0.000 1.333 72 S CA -0.325 57.761 58.200 -0.191 0.000 1.052 72 S CB 1.228 64.352 63.200 -0.127 0.000 0.884 72 S HN 0.510 8.526 8.310 -0.299 0.114 0.506 73 T N 0.722 115.124 114.554 -0.253 0.000 2.821 73 T HA -0.241 3.743 4.350 -0.611 0.000 0.267 73 T C 0.980 175.433 174.700 -0.412 0.000 1.046 73 T CA 2.684 64.536 62.100 -0.413 0.000 1.139 73 T CB 0.263 68.957 68.868 -0.290 0.000 0.871 73 T HN 0.684 8.820 8.240 -0.173 0.000 0.454 74 E N 0.187 120.268 120.200 -0.200 0.000 2.052 74 E HA -0.085 4.293 4.350 -0.083 -0.079 0.192 74 E C 0.752 177.308 176.600 -0.074 0.000 0.958 74 E CA 1.824 58.164 56.400 -0.100 0.000 0.835 74 E CB -0.123 29.556 29.700 -0.036 0.000 0.811 74 E HN 0.256 8.505 8.360 -0.151 0.021 0.462 75 T N -5.790 108.725 114.554 -0.065 0.000 3.085 75 T HA -0.098 4.239 4.350 -0.021 0.000 0.263 75 T C 1.407 176.057 174.700 -0.084 0.000 1.127 75 T CA 0.390 62.461 62.100 -0.048 0.000 1.103 75 T CB -0.200 68.649 68.868 -0.031 0.000 0.921 75 T HN -0.180 8.025 8.240 -0.058 0.000 0.510 76 G N 2.762 111.462 108.800 -0.167 0.000 2.179 76 G HA2 -0.430 3.436 3.960 -0.358 0.000 0.257 76 G HA3 -0.430 3.424 3.960 -0.176 0.000 0.257 76 G C -0.615 174.060 174.900 -0.376 0.000 1.010 76 G CA 0.551 45.490 45.100 -0.269 0.000 0.736 76 G HN -0.484 7.657 8.290 -0.189 0.035 0.513 77 Q N -0.618 119.031 119.800 -0.251 0.000 2.296 77 Q HA -0.085 4.357 4.340 -0.056 -0.135 0.262 77 Q C 0.012 175.860 176.000 -0.253 0.000 0.981 77 Q CA -0.143 55.564 55.803 -0.160 0.000 0.905 77 Q CB 0.822 29.520 28.738 -0.067 0.000 1.186 77 Q HN -0.223 7.905 8.270 -0.198 0.024 0.399 78 Y N 4.375 124.627 120.300 -0.080 0.000 2.556 78 Y HA 0.065 4.731 4.550 -0.044 -0.142 0.352 78 Y C 0.261 176.110 175.900 -0.086 0.000 1.006 78 Y CA -0.102 57.950 58.100 -0.080 0.000 1.277 78 Y CB -0.339 38.042 38.460 -0.132 0.000 1.136 78 Y HN 1.021 9.307 8.280 0.174 0.099 0.523 79 L N 5.141 126.407 121.223 0.071 0.000 2.601 79 L HA -0.212 4.288 4.340 0.024 -0.145 0.277 79 L C -1.287 175.720 176.870 0.228 0.000 1.219 79 L CA 1.313 56.219 54.840 0.110 0.000 0.915 79 L CB 0.311 42.426 42.059 0.095 0.000 1.160 79 L HN 0.527 8.777 8.230 0.033 0.000 0.494 80 A N 4.967 127.832 122.820 0.076 0.000 2.606 80 A HA 0.477 4.925 4.320 0.049 -0.099 0.293 80 A C -2.847 174.838 177.584 0.168 0.000 1.082 80 A CA -0.951 51.053 52.037 -0.054 0.000 0.685 80 A CB 4.089 22.720 19.000 -0.615 0.000 1.284 80 A HN 0.956 8.986 8.150 -0.043 0.094 0.408 81 M N 1.630 121.428 119.600 0.330 0.000 2.181 81 M HA 0.667 5.615 4.480 0.508 -0.163 0.323 81 M C -1.896 174.749 176.300 0.575 0.000 1.004 81 M CA -0.719 54.883 55.300 0.504 0.000 0.941 81 M CB 3.462 36.406 32.600 0.573 0.000 1.579 81 M HN 0.439 8.736 8.290 0.184 0.103 0.427 82 D N 6.253 127.007 120.400 0.590 0.000 2.360 82 D HA 0.139 5.073 4.640 0.491 0.000 0.289 82 D C 0.896 177.491 176.300 0.491 0.000 1.183 82 D CA 0.854 55.127 54.000 0.455 0.000 1.082 82 D CB 3.030 43.904 40.800 0.125 0.000 1.146 82 D HN 0.737 9.428 8.370 0.536 0.000 0.545 83 T N -1.712 113.041 114.554 0.332 0.000 2.937 83 T HA -0.131 4.484 4.350 0.441 0.000 0.260 83 T C 0.010 174.959 174.700 0.414 0.000 1.051 83 T CA 3.437 65.748 62.100 0.351 0.000 1.141 83 T CB -0.071 68.909 68.868 0.187 0.000 0.879 83 T HN 0.315 8.673 8.240 0.197 0.000 0.459 84 D N -3.190 117.358 120.400 0.246 0.000 2.240 84 D HA -0.005 4.719 4.640 0.141 0.000 0.206 84 D C 1.005 177.144 176.300 -0.267 0.000 0.963 84 D CA 0.145 54.190 54.000 0.075 0.000 0.863 84 D CB 0.644 41.440 40.800 -0.006 0.000 0.973 84 D HN -0.019 8.458 8.370 0.178 0.000 0.501 85 G N -2.249 106.520 108.800 -0.051 0.000 3.259 85 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 85 G HA3 -0.205 3.532 3.960 -0.458 -0.052 0.217 85 G C -0.766 174.177 174.900 0.071 0.000 0.993 85 G CA -0.440 44.561 45.100 -0.164 0.000 0.836 85 G HN -0.339 8.036 8.290 0.141 0.000 0.514 86 L N 3.581 124.849 121.223 0.074 0.000 2.578 86 L HA -0.109 4.265 4.340 0.058 0.000 0.279 86 L C -1.322 175.693 176.870 0.241 0.000 1.227 86 L CA 0.448 55.347 54.840 0.100 0.000 0.900 86 L CB 0.977 43.060 42.059 0.041 0.000 1.144 86 L HN -0.028 8.816 8.230 0.039 -0.590 0.496 87 L N 5.880 127.235 121.223 0.221 0.000 2.292 87 L HA 0.657 5.415 4.340 0.368 -0.197 0.284 87 L C -0.409 176.669 176.870 0.347 0.000 1.065 87 L CA -0.635 54.376 54.840 0.284 0.000 0.806 87 L CB 0.520 42.679 42.059 0.168 0.000 1.175 87 L HN -0.052 8.261 8.230 0.138 0.000 0.431 88 Y N -0.846 119.523 120.300 0.115 0.000 2.638 88 Y HA 0.589 5.306 4.550 0.060 -0.131 0.335 88 Y C -2.111 173.851 175.900 0.102 0.000 1.155 88 Y CA -2.065 56.087 58.100 0.087 0.000 1.046 88 Y CB 2.357 40.863 38.460 0.077 0.000 1.303 88 Y HN 0.898 9.274 8.280 0.342 0.109 0.460 89 G N -0.101 108.763 108.800 0.106 0.000 2.571 89 G HA2 0.143 4.124 3.960 -0.048 0.000 0.327 89 G HA3 0.143 4.123 3.960 0.032 0.000 0.327 89 G C -1.256 173.669 174.900 0.041 0.000 1.008 89 G CA -1.264 43.841 45.100 0.008 0.000 1.136 89 G HN 0.571 8.881 8.290 0.220 0.113 0.444 90 S N 4.181 119.827 115.700 -0.089 0.000 2.579 90 S HA -0.065 4.509 4.470 0.173 0.000 0.275 90 S C 1.011 175.698 174.600 0.144 0.000 1.345 90 S CA -0.910 57.310 58.200 0.034 0.000 1.031 90 S CB 1.588 64.727 63.200 -0.102 0.000 0.892 90 S HN 0.468 8.558 8.310 -0.205 0.097 0.529 91 Q N 1.943 121.819 119.800 0.127 0.000 2.084 91 Q HA -0.227 4.191 4.340 0.129 0.000 0.202 91 Q C 0.292 176.385 176.000 0.155 0.000 0.978 91 Q CA 2.255 58.132 55.803 0.124 0.000 0.844 91 Q CB 0.273 29.055 28.738 0.072 0.000 0.898 91 Q HN 0.590 8.932 8.270 0.120 0.000 0.426 92 T N -4.708 109.830 114.554 -0.027 0.000 2.924 92 T HA 0.395 4.558 4.350 -0.311 0.000 0.291 92 T C -2.465 171.725 174.700 -0.849 0.000 1.045 92 T CA -3.550 58.350 62.100 -0.333 0.000 1.015 92 T CB 1.339 70.084 68.868 -0.206 0.000 1.103 92 T HN -0.598 7.628 8.240 -0.023 0.000 0.496 93 P HA 0.203 3.775 4.420 -1.413 0.000 0.276 93 P C -1.431 175.544 177.300 -0.543 0.000 1.230 93 P CA -0.168 62.118 63.100 -1.357 0.000 0.776 93 P CB 0.782 31.442 31.700 -1.734 0.000 0.888 94 N N 1.158 119.725 118.700 -0.221 0.000 3.179 94 N HA -0.059 4.655 4.740 -0.044 0.000 0.250 94 N C 0.150 175.658 175.510 -0.002 0.000 1.507 94 N CA -0.657 52.351 53.050 -0.069 0.000 0.883 94 N CB 2.302 40.730 38.487 -0.097 0.000 1.435 94 N HN -0.546 7.766 8.380 -0.113 0.000 0.532 95 E N 0.828 120.994 120.200 -0.056 0.000 2.130 95 E HA -0.357 3.910 4.350 -0.138 0.000 0.196 95 E C 1.685 178.175 176.600 -0.184 0.000 0.998 95 E CA 3.428 59.754 56.400 -0.123 0.000 0.806 95 E CB -0.257 29.368 29.700 -0.125 0.000 0.738 95 E HN 0.561 8.888 8.360 -0.056 0.000 0.459 96 E N -1.126 118.995 120.200 -0.132 0.000 2.130 96 E HA -0.263 4.038 4.350 -0.082 0.000 0.196 96 E C 1.922 178.383 176.600 -0.231 0.000 0.998 96 E CA 3.209 59.549 56.400 -0.101 0.000 0.806 96 E CB -0.493 29.222 29.700 0.025 0.000 0.738 96 E HN 0.638 8.915 8.360 -0.088 0.030 0.459 97 C N -4.533 114.618 119.300 -0.249 0.000 2.673 97 C HA 0.071 4.424 4.460 -0.377 -0.119 0.264 97 C C -1.213 173.425 174.990 -0.586 0.000 1.304 97 C CA 0.185 59.028 59.018 -0.291 0.000 1.727 97 C CB 0.894 28.631 27.740 -0.006 0.000 1.932 97 C HN 0.112 8.103 8.230 -0.142 0.155 0.563 98 L N 2.197 123.052 121.223 -0.612 0.000 2.288 98 L HA 0.318 4.205 4.340 -1.004 -0.148 0.283 98 L C -2.125 174.340 176.870 -0.674 0.000 1.072 98 L CA -1.089 53.299 54.840 -0.753 0.000 0.862 98 L CB 0.247 41.967 42.059 -0.566 0.000 1.245 98 L HN -0.451 7.311 8.230 -0.431 0.209 0.432 99 F N 5.975 125.848 119.950 -0.128 0.000 2.396 99 F HA 0.298 4.972 4.527 -0.013 -0.156 0.343 99 F C -0.472 175.313 175.800 -0.025 0.000 1.104 99 F CA -1.307 56.684 58.000 -0.016 0.000 1.161 99 F CB 1.115 40.184 39.000 0.114 0.000 1.146 99 F HN 0.914 8.877 8.300 -0.562 0.000 0.522 100 L N 3.517 124.817 121.223 0.128 0.000 2.315 100 L HA 0.189 4.681 4.340 0.043 -0.126 0.283 100 L C -1.144 175.790 176.870 0.106 0.000 1.089 100 L CA -0.454 54.427 54.840 0.070 0.000 0.833 100 L CB 0.994 43.055 42.059 0.004 0.000 1.170 100 L HN 0.990 9.204 8.230 0.147 0.105 0.442 101 E N 8.456 128.721 120.200 0.110 0.000 2.373 101 E HA 0.177 4.625 4.350 -0.102 -0.159 0.263 101 E C -1.197 175.403 176.600 -0.001 0.000 1.073 101 E CA -0.050 56.364 56.400 0.024 0.000 0.894 101 E CB 1.748 31.512 29.700 0.106 0.000 1.008 101 E HN 0.454 8.878 8.360 0.107 0.000 0.420 102 R N 6.070 126.551 120.500 -0.032 0.000 2.512 102 R HA 0.242 4.602 4.340 0.033 0.000 0.291 102 R C -2.286 174.036 176.300 0.037 0.000 1.097 102 R CA -1.444 54.679 56.100 0.039 0.000 0.940 102 R CB 2.553 32.922 30.300 0.115 0.000 1.198 102 R HN -0.119 8.059 8.270 -0.154 0.000 0.429 103 L N 7.254 128.500 121.223 0.037 0.000 2.433 103 L HA 0.209 4.709 4.340 0.055 -0.127 0.275 103 L C -1.015 175.893 176.870 0.063 0.000 1.128 103 L CA -0.021 54.846 54.840 0.045 0.000 0.875 103 L CB 0.213 42.289 42.059 0.028 0.000 1.171 103 L HN 0.146 8.395 8.230 0.032 0.000 0.463 104 E N 7.105 127.371 120.200 0.110 0.000 2.223 104 E HA 0.051 4.485 4.350 0.140 0.000 0.282 104 E C 0.548 177.152 176.600 0.007 0.000 1.046 104 E CA -1.035 55.446 56.400 0.136 0.000 0.857 104 E CB 1.100 30.959 29.700 0.265 0.000 1.055 104 E HN 0.642 8.962 8.360 0.126 0.116 0.409 105 E N 7.101 127.279 120.200 -0.036 0.000 2.171 105 E HA -0.317 3.912 4.350 -0.202 0.000 0.197 105 E C 1.657 178.097 176.600 -0.266 0.000 0.997 105 E CA 2.910 59.222 56.400 -0.147 0.000 0.810 105 E CB -0.179 29.472 29.700 -0.081 0.000 0.738 105 E HN 0.668 9.032 8.360 0.007 0.000 0.467 106 N N 1.752 120.398 118.700 -0.091 0.000 2.926 106 N HA -0.120 4.614 4.740 -0.011 0.000 0.284 106 N C -1.289 174.153 175.510 -0.113 0.000 1.303 106 N CA 0.463 53.496 53.050 -0.028 0.000 1.062 106 N CB -1.053 37.502 38.487 0.114 0.000 1.389 106 N HN 0.039 8.863 8.380 0.010 -0.438 0.538 107 H N -5.613 113.363 119.070 -0.156 0.000 2.604 107 H HA -0.505 3.959 4.556 -0.153 0.000 0.321 107 H C -1.845 173.143 175.328 -0.567 0.000 1.132 107 H CA 1.716 57.584 56.048 -0.300 0.000 1.129 107 H CB -2.941 26.622 29.762 -0.331 0.000 1.526 107 H HN -0.015 7.673 8.280 -0.784 0.122 0.415 108 Y N -4.192 116.154 120.300 0.078 0.000 2.689 108 Y HA 0.030 4.649 4.550 0.115 0.000 0.333 108 Y C -1.944 173.999 175.900 0.071 0.000 1.190 108 Y CA -0.911 57.241 58.100 0.086 0.000 1.063 108 Y CB 3.727 42.219 38.460 0.054 0.000 1.294 108 Y HN -0.448 7.845 8.280 0.021 0.000 0.466 109 N N -1.293 117.577 118.700 0.282 0.000 2.380 109 N HA 0.781 5.725 4.740 0.057 -0.170 0.290 109 N C -1.463 174.050 175.510 0.004 0.000 1.236 109 N CA -0.880 52.223 53.050 0.089 0.000 0.780 109 N CB 4.288 42.817 38.487 0.070 0.000 1.438 109 N HN 0.817 9.303 8.380 0.383 0.124 0.491 110 T N -1.727 112.668 114.554 -0.265 0.000 3.335 110 T HA 0.386 4.785 4.350 0.081 0.000 0.321 110 T C -1.501 172.967 174.700 -0.387 0.000 0.960 110 T CA -0.556 61.479 62.100 -0.107 0.000 1.034 110 T CB 1.691 70.714 68.868 0.258 0.000 1.040 110 T HN 0.723 9.108 8.240 -0.419 -0.397 0.454 111 Y N 5.710 126.086 120.300 0.127 0.000 2.594 111 Y HA 0.101 4.811 4.550 0.057 -0.125 0.342 111 Y C -1.094 174.797 175.900 -0.015 0.000 1.010 111 Y CA -0.982 57.093 58.100 -0.041 0.000 1.270 111 Y CB -0.944 37.249 38.460 -0.445 0.000 1.125 111 Y HN 0.608 8.802 8.280 -0.144 0.000 0.513 112 I N 4.234 124.820 120.570 0.026 0.000 2.371 112 I HA 0.086 4.186 4.170 -0.363 -0.147 0.290 112 I C -0.153 176.085 176.117 0.202 0.000 1.028 112 I CA -0.366 60.842 61.300 -0.153 0.000 1.345 112 I CB 1.461 39.230 38.000 -0.384 0.000 1.407 112 I HN 0.859 9.090 8.210 0.036 0.000 0.501 113 S N 7.026 122.910 115.700 0.305 0.000 2.519 113 S HA -0.031 4.605 4.470 0.277 0.000 0.320 113 S C 0.245 174.867 174.600 0.036 0.000 1.179 113 S CA -0.023 58.351 58.200 0.291 0.000 1.173 113 S CB -0.201 63.269 63.200 0.450 0.000 1.224 113 S HN 0.614 9.066 8.310 0.236 0.000 0.542 114 K N 6.198 126.561 120.400 -0.061 0.000 2.569 114 K HA -0.066 4.185 4.320 -0.115 0.000 0.193 114 K C 0.906 177.385 176.600 -0.201 0.000 1.026 114 K CA 0.417 56.630 56.287 -0.124 0.000 1.093 114 K CB -0.661 31.777 32.500 -0.104 0.000 0.849 114 K HN -0.024 8.190 8.250 -0.061 0.000 0.509 115 K N 1.263 121.504 120.400 -0.266 0.000 1.985 115 K HA -0.215 3.908 4.320 -0.327 0.000 0.210 115 K C 1.138 177.362 176.600 -0.626 0.000 1.047 115 K CA 2.170 58.203 56.287 -0.423 0.000 0.932 115 K CB -0.272 31.954 32.500 -0.456 0.000 0.716 115 K HN -0.659 7.369 8.250 -0.214 0.093 0.439 116 H N -0.155 118.735 119.070 -0.299 0.000 3.319 116 H HA 0.039 4.397 4.556 -0.492 -0.097 0.213 116 H C -0.391 174.750 175.328 -0.312 0.000 1.782 116 H CA -0.926 54.830 56.048 -0.485 0.000 1.339 116 H CB -2.510 26.663 29.762 -0.982 0.000 1.651 116 H HN -0.421 7.507 8.280 -0.587 0.000 0.622 117 A N 0.716 123.413 122.820 -0.204 0.000 2.076 117 A HA -0.260 3.996 4.320 -0.106 0.000 0.220 117 A C 0.136 177.669 177.584 -0.086 0.000 1.160 117 A CA 2.627 54.589 52.037 -0.125 0.000 0.653 117 A CB 0.013 18.943 19.000 -0.117 0.000 0.801 117 A HN -0.177 7.727 8.150 -0.259 0.091 0.455 118 E N -1.652 118.490 120.200 -0.096 0.000 2.045 118 E HA -0.177 4.157 4.350 -0.027 0.000 0.190 118 E C 1.426 178.016 176.600 -0.016 0.000 0.968 118 E CA 1.684 58.055 56.400 -0.049 0.000 0.813 118 E CB -0.853 28.818 29.700 -0.048 0.000 0.780 118 E HN -0.071 8.140 8.360 -0.143 0.063 0.455 119 K N -2.369 117.993 120.400 -0.063 0.000 2.296 119 K HA -0.068 4.332 4.320 0.135 0.000 0.200 119 K C 0.212 176.897 176.600 0.141 0.000 1.048 119 K CA 0.514 56.822 56.287 0.034 0.000 0.966 119 K CB 0.207 32.680 32.500 -0.044 0.000 0.754 119 K HN -0.100 8.059 8.250 -0.152 0.000 0.466 120 N N -3.219 115.488 118.700 0.012 0.000 2.681 120 N HA -0.329 4.456 4.740 -0.045 -0.072 0.259 120 N C -1.462 174.183 175.510 0.225 0.000 1.066 120 N CA 1.069 54.152 53.050 0.054 0.000 0.717 120 N CB -1.380 37.150 38.487 0.071 0.000 0.885 120 N HN 0.008 8.196 8.380 -0.105 0.129 0.547 121 W N -3.590 117.737 121.300 0.044 0.000 2.261 121 W HA 0.239 5.036 4.660 0.228 0.000 0.323 121 W C -0.043 176.495 176.519 0.032 0.000 1.243 121 W CA -2.698 54.711 57.345 0.107 0.000 1.210 121 W CB 0.081 29.575 29.460 0.057 0.000 1.149 121 W HN -0.574 7.712 8.180 0.178 0.000 0.562 122 F N -0.698 119.420 119.950 0.280 0.000 2.480 122 F HA 0.382 5.189 4.527 0.219 -0.149 0.329 122 F C 1.580 177.469 175.800 0.148 0.000 1.091 122 F CA -1.661 56.453 58.000 0.189 0.000 0.972 122 F CB 2.891 41.949 39.000 0.096 0.000 1.150 122 F HN 0.621 9.299 8.300 0.630 0.000 0.467 123 V N 0.710 120.791 119.914 0.279 0.000 3.070 123 V HA 0.095 4.313 4.120 0.162 0.000 0.359 123 V C -0.312 175.952 176.094 0.283 0.000 1.438 123 V CA -0.369 62.024 62.300 0.156 0.000 1.571 123 V CB -1.757 29.959 31.823 -0.178 0.000 1.246 123 V HN -0.192 8.127 8.190 0.216 0.000 0.463 124 G N 1.467 110.407 108.800 0.234 0.000 2.636 124 G HA2 0.068 4.291 3.960 0.196 0.000 0.246 124 G HA3 0.068 4.030 3.960 0.002 0.000 0.246 124 G C -2.061 172.876 174.900 0.063 0.000 1.216 124 G CA -0.889 44.289 45.100 0.131 0.000 0.854 124 G HN -0.158 8.170 8.290 0.201 0.083 0.572 125 L N -0.312 120.870 121.223 -0.068 0.000 2.341 125 L HA 0.379 4.767 4.340 -0.125 -0.123 0.278 125 L C -0.470 176.270 176.870 -0.216 0.000 1.005 125 L CA -1.444 53.299 54.840 -0.161 0.000 0.818 125 L CB 2.633 44.550 42.059 -0.236 0.000 1.259 125 L HN -0.168 7.849 8.230 -0.184 0.103 0.418 126 K N 3.362 123.638 120.400 -0.206 0.000 2.319 126 K HA -0.108 4.138 4.320 -0.124 0.000 0.265 126 K C 1.105 177.640 176.600 -0.109 0.000 1.000 126 K CA 0.453 56.652 56.287 -0.147 0.000 0.943 126 K CB 1.322 33.749 32.500 -0.121 0.000 0.950 126 K HN 0.498 8.633 8.250 -0.193 0.000 0.485 127 K N 1.888 122.284 120.400 -0.007 0.000 2.059 127 K HA -0.391 4.048 4.320 0.198 0.000 0.212 127 K C 1.986 178.674 176.600 0.145 0.000 1.050 127 K CA 4.171 60.515 56.287 0.094 0.000 0.927 127 K CB -0.317 32.189 32.500 0.010 0.000 0.714 127 K HN 0.536 8.760 8.250 -0.044 0.000 0.447 128 N N -3.966 114.751 118.700 0.029 0.000 2.348 128 N HA -0.251 4.513 4.740 0.040 0.000 0.185 128 N C 0.850 176.361 175.510 0.002 0.000 1.019 128 N CA 1.516 54.576 53.050 0.018 0.000 0.880 128 N CB -0.244 38.231 38.487 -0.020 0.000 0.965 128 N HN 0.126 8.490 8.380 -0.013 0.009 0.437 129 G N -3.960 104.749 108.800 -0.152 0.000 2.195 129 G HA2 -0.279 3.140 3.960 -0.901 0.000 0.224 129 G HA3 -0.279 3.688 3.960 -0.127 -0.083 0.224 129 G C -1.533 173.224 174.900 -0.239 0.000 0.990 129 G CA -0.158 44.743 45.100 -0.333 0.000 0.639 129 G HN 0.234 8.209 8.290 -0.202 0.193 0.514 130 S N 0.150 115.757 115.700 -0.156 0.000 2.596 130 S HA -0.013 4.410 4.470 -0.078 0.000 0.260 130 S C 0.552 175.080 174.600 -0.120 0.000 1.336 130 S CA 0.004 58.140 58.200 -0.106 0.000 0.993 130 S CB 0.844 64.001 63.200 -0.072 0.000 0.923 130 S HN -0.436 7.737 8.310 -0.135 0.055 0.567 131 C N -1.356 117.904 119.300 -0.067 0.000 2.692 131 C HA -0.176 4.262 4.460 -0.036 0.000 0.409 131 C C -0.395 174.556 174.990 -0.066 0.000 1.284 131 C CA 0.701 59.692 59.018 -0.044 0.000 1.909 131 C CB 1.000 28.736 27.740 -0.006 0.000 2.713 131 C HN 0.595 8.797 8.230 -0.046 0.000 0.649 132 K N 2.447 122.812 120.400 -0.057 0.000 2.753 132 K HA 0.348 4.611 4.320 -0.095 0.000 0.185 132 K C -1.409 175.151 176.600 -0.067 0.000 1.071 132 K CA -2.248 53.989 56.287 -0.083 0.000 0.999 132 K CB 0.202 32.635 32.500 -0.112 0.000 1.244 132 K HN 0.384 8.543 8.250 -0.024 0.077 0.594 133 R N 2.761 123.211 120.500 -0.083 0.000 2.543 133 R HA 0.053 4.383 4.340 -0.017 0.000 0.268 133 R C 0.169 176.329 176.300 -0.232 0.000 1.067 133 R CA -0.351 55.694 56.100 -0.092 0.000 1.142 133 R CB 1.596 31.849 30.300 -0.078 0.000 1.110 133 R HN 0.037 8.257 8.270 -0.084 0.000 0.549 134 G N -0.059 108.522 108.800 -0.365 0.000 2.601 134 G HA2 -0.307 2.590 3.960 -1.772 0.000 0.261 134 G HA3 -0.307 3.103 3.960 -0.916 0.000 0.261 134 G C -1.829 172.461 174.900 -1.016 0.000 1.289 134 G CA -0.086 44.406 45.100 -1.014 0.000 0.920 134 G HN -0.228 7.955 8.290 -0.179 0.000 0.571 135 P HA 0.090 4.069 4.420 -0.735 0.000 0.257 135 P C -0.906 176.279 177.300 -0.192 0.000 1.281 135 P CA 0.189 62.880 63.100 -0.682 0.000 0.826 135 P CB -0.272 31.197 31.700 -0.386 0.000 1.237 136 R N -0.660 119.707 120.500 -0.222 0.000 2.290 136 R HA 0.059 4.381 4.340 -0.030 0.000 0.197 136 R C -0.119 176.066 176.300 -0.191 0.000 0.913 136 R CA -0.433 55.593 56.100 -0.123 0.000 1.040 136 R CB 0.789 31.008 30.300 -0.137 0.000 0.992 136 R HN -0.273 7.704 8.270 -0.334 0.092 0.500 137 T N -0.328 114.107 114.554 -0.199 0.000 2.898 137 T HA -0.024 4.031 4.350 -0.491 0.000 0.301 137 T C -1.223 173.421 174.700 -0.094 0.000 1.049 137 T CA 0.685 62.639 62.100 -0.243 0.000 1.095 137 T CB 1.249 70.102 68.868 -0.025 0.000 0.976 137 T HN -0.407 7.566 8.240 -0.196 0.150 0.539 138 H N -1.511 117.497 119.070 -0.102 0.000 2.863 138 H HA 0.092 4.788 4.556 0.234 0.000 0.274 138 H C -0.960 174.069 175.328 -0.499 0.000 1.457 138 H CA -1.135 54.868 56.048 -0.075 0.000 1.151 138 H CB 0.479 30.265 29.762 0.040 0.000 1.844 138 H HN -0.336 7.500 8.280 -0.741 0.000 0.562 139 Y N 1.309 121.608 120.300 -0.002 0.000 2.758 139 Y HA -0.204 4.102 4.550 -0.406 0.000 0.351 139 Y C -0.866 175.047 175.900 0.022 0.000 1.214 139 Y CA 1.023 59.054 58.100 -0.115 0.000 1.983 139 Y CB -1.696 36.776 38.460 0.019 0.000 2.062 139 Y HN 0.292 8.787 8.280 0.358 0.000 0.416 140 G N 0.927 109.701 108.800 -0.044 0.000 4.120 140 G HA2 0.019 3.963 3.960 -0.027 0.000 0.209 140 G HA3 0.019 4.109 3.960 0.216 0.000 0.209 140 G C -2.148 172.701 174.900 -0.085 0.000 1.430 140 G CA 1.271 46.399 45.100 0.047 0.000 0.975 140 G HN 0.300 8.381 8.290 -0.234 0.069 0.525 141 Q N 3.438 123.115 119.800 -0.206 0.000 2.257 141 Q HA -0.099 4.135 4.340 -0.177 0.000 0.273 141 Q C 0.610 176.413 176.000 -0.328 0.000 1.153 141 Q CA 0.563 56.195 55.803 -0.285 0.000 0.922 141 Q CB 0.014 28.498 28.738 -0.423 0.000 1.242 141 Q HN -0.388 7.671 8.270 -0.353 0.000 0.409 142 K N 6.949 127.185 120.400 -0.274 0.000 2.360 142 K HA -0.277 3.816 4.320 -0.378 0.000 0.201 142 K C 1.616 177.977 176.600 -0.398 0.000 1.046 142 K CA 2.275 58.362 56.287 -0.334 0.000 0.945 142 K CB -1.229 31.104 32.500 -0.277 0.000 0.750 142 K HN 0.692 8.816 8.250 -0.210 0.000 0.464 143 A N 0.267 122.888 122.820 -0.331 0.000 1.968 143 A HA -0.263 4.040 4.320 -0.306 -0.167 0.227 143 A C 2.903 180.236 177.584 -0.419 0.000 1.381 143 A CA 2.926 54.767 52.037 -0.328 0.000 0.697 143 A CB -0.918 17.934 19.000 -0.247 0.000 0.836 143 A HN 0.266 8.218 8.150 -0.275 0.032 0.497 144 I N -8.736 111.592 120.570 -0.404 0.000 2.676 144 I HA -0.227 3.930 4.170 -0.022 0.000 0.259 144 I C -0.512 175.398 176.117 -0.346 0.000 1.194 144 I CA 1.551 62.678 61.300 -0.289 0.000 1.473 144 I CB 0.314 38.017 38.000 -0.495 0.000 1.096 144 I HN -0.235 7.694 8.210 -0.431 0.022 0.443 145 L N 1.759 122.645 121.223 -0.562 0.000 2.312 145 L HA 0.138 4.451 4.340 -0.253 -0.125 0.287 145 L C -1.210 175.296 176.870 -0.607 0.000 1.091 145 L CA -0.664 53.857 54.840 -0.531 0.000 0.846 145 L CB -0.794 40.806 42.059 -0.764 0.000 1.219 145 L HN -0.232 7.479 8.230 -0.593 0.163 0.439 146 F N 3.764 123.693 119.950 -0.035 0.000 2.385 146 F HA 0.236 4.965 4.527 0.062 -0.165 0.360 146 F C -0.571 175.406 175.800 0.294 0.000 1.122 146 F CA -1.080 56.990 58.000 0.116 0.000 1.090 146 F CB 1.397 40.522 39.000 0.208 0.000 1.150 146 F HN 0.896 9.325 8.300 0.215 0.000 0.472 147 L N 5.498 127.036 121.223 0.524 0.000 2.361 147 L HA 0.350 4.958 4.340 0.447 0.000 0.278 147 L C -2.133 174.938 176.870 0.334 0.000 1.113 147 L CA -2.926 52.189 54.840 0.458 0.000 0.849 147 L CB 2.132 44.444 42.059 0.421 0.000 1.155 147 L HN 0.983 9.376 8.230 0.438 0.099 0.452 148 P HA 0.325 5.021 4.420 0.239 -0.133 0.286 148 P C -1.234 176.149 177.300 0.138 0.000 1.269 148 P CA -0.892 62.338 63.100 0.216 0.000 0.787 148 P CB 0.825 32.652 31.700 0.213 0.000 0.920 149 L N 3.972 125.270 121.223 0.126 0.000 2.426 149 L HA 0.478 4.859 4.340 0.068 0.000 0.255 149 L C -1.278 175.648 176.870 0.094 0.000 1.080 149 L CA -2.690 52.206 54.840 0.093 0.000 0.960 149 L CB 0.103 42.221 42.059 0.099 0.000 1.326 149 L HN 0.877 9.095 8.230 0.154 0.104 0.441 150 P HA 0.145 4.610 4.420 0.075 0.000 0.230 150 P C -1.046 176.291 177.300 0.061 0.000 1.791 150 P CA -0.750 62.394 63.100 0.073 0.000 1.020 150 P CB -1.238 30.507 31.700 0.075 0.000 1.977 151 V N 1.210 121.161 119.914 0.061 0.000 2.324 151 V HA -0.382 3.766 4.120 0.046 0.000 0.250 151 V C 0.669 176.790 176.094 0.045 0.000 1.060 151 V CA 2.504 64.834 62.300 0.050 0.000 1.042 151 V CB 0.035 31.888 31.823 0.050 0.000 0.650 151 V HN 0.351 8.522 8.190 0.070 0.061 0.450 152 S N -5.211 110.518 115.700 0.049 0.000 2.776 152 S HA 0.217 4.716 4.470 0.048 0.000 0.292 152 S C -1.627 173.011 174.600 0.062 0.000 1.187 152 S CA -1.093 57.139 58.200 0.052 0.000 0.834 152 S CB 1.466 64.698 63.200 0.054 0.000 1.199 152 S HN -0.006 8.334 8.310 0.049 0.000 0.514 153 S N -0.118 115.624 115.700 0.070 0.000 2.593 153 S HA 0.042 4.556 4.470 0.072 0.000 0.269 153 S C -0.110 174.560 174.600 0.118 0.000 1.334 153 S CA 0.142 58.391 58.200 0.081 0.000 1.015 153 S CB 1.076 64.318 63.200 0.070 0.000 0.912 153 S HN 0.042 8.392 8.310 0.067 0.000 0.541 154 D N 0.000 120.474 120.400 0.124 0.000 6.856 154 D HA 0.000 4.727 4.640 0.145 0.000 0.175 154 D CA 0.000 54.100 54.000 0.166 0.000 0.868 154 D CB 0.000 40.869 40.800 0.116 0.000 0.688 154 D HN 0.000 8.431 8.370 0.102 0.000 0.683