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 2zwb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 4.258 4.320 -0.104 0.000 0.191 1 K C 0.000 176.567 176.600 -0.055 0.000 0.988 1 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 1 K CB 0.000 32.353 32.500 -0.245 0.000 1.064 2 V N 5.300 125.175 119.914 -0.065 0.000 2.311 2 V HA 0.369 4.753 4.120 0.127 -0.189 0.275 2 V C -0.565 175.534 176.094 0.007 0.000 1.022 2 V CA -1.020 61.302 62.300 0.037 0.000 0.830 2 V CB 0.230 32.075 31.823 0.037 0.000 1.012 2 V HN 0.363 8.497 8.190 -0.092 0.000 0.452 3 F N 8.277 128.233 119.950 0.010 0.000 2.459 3 F HA -0.160 4.456 4.527 -0.058 -0.124 0.346 3 F C 0.325 176.084 175.800 -0.069 0.000 1.128 3 F CA 1.009 58.975 58.000 -0.056 0.000 1.268 3 F CB 1.563 40.481 39.000 -0.136 0.000 1.161 3 F HN 0.233 8.801 8.300 0.448 0.000 0.583 4 E N 2.604 122.860 120.200 0.094 0.000 2.313 4 E HA 0.125 4.503 4.350 0.048 0.000 0.272 4 E C 0.194 176.738 176.600 -0.093 0.000 1.038 4 E CA -1.461 54.951 56.400 0.021 0.000 0.863 4 E CB 2.396 32.100 29.700 0.008 0.000 1.060 4 E HN -0.109 8.599 8.360 0.075 -0.303 0.402 5 R N 5.317 125.725 120.500 -0.154 0.000 2.143 5 R HA -0.391 3.498 4.340 -0.752 0.000 0.239 5 R C 1.560 177.747 176.300 -0.188 0.000 1.126 5 R CA 4.319 60.244 56.100 -0.290 0.000 0.927 5 R CB -0.253 30.014 30.300 -0.055 0.000 0.860 5 R HN 0.634 8.880 8.270 -0.041 0.000 0.433 6 c N -3.466 115.089 118.600 -0.074 0.000 2.432 6 c HA -0.081 4.464 4.570 -0.041 0.000 0.280 6 c C 2.180 176.251 174.090 -0.031 0.000 1.353 6 c CA 2.007 58.311 56.329 -0.041 0.000 1.766 6 c CB -2.039 40.462 42.510 -0.013 0.000 1.924 6 c HN -0.283 8.297 8.230 -0.049 -0.379 0.509 7 E N 1.511 121.707 120.200 -0.007 0.000 2.077 7 E HA -0.386 3.989 4.350 0.042 0.000 0.193 7 E C 1.786 178.421 176.600 0.058 0.000 0.989 7 E CA 3.276 59.712 56.400 0.059 0.000 0.800 7 E CB -0.126 29.643 29.700 0.116 0.000 0.746 7 E HN -0.426 8.156 8.360 -0.012 -0.229 0.452 8 L N -0.631 120.565 121.223 -0.045 0.000 2.056 8 L HA -0.292 3.767 4.340 -0.470 0.000 0.207 8 L C 1.496 178.228 176.870 -0.231 0.000 1.078 8 L CA 3.000 57.643 54.840 -0.328 0.000 0.749 8 L CB -0.509 41.193 42.059 -0.594 0.000 0.901 8 L HN -0.178 8.015 8.230 -0.062 0.000 0.433 9 A N -0.747 121.984 122.820 -0.148 0.000 1.883 9 A HA -0.347 3.935 4.320 -0.063 0.000 0.217 9 A C 2.233 179.787 177.584 -0.049 0.000 1.186 9 A CA 3.160 55.154 52.037 -0.071 0.000 0.624 9 A CB -0.736 18.248 19.000 -0.027 0.000 0.822 9 A HN -0.079 7.908 8.150 -0.154 0.070 0.444 10 R N -3.044 117.433 120.500 -0.038 0.000 2.092 10 R HA -0.280 4.051 4.340 -0.014 0.000 0.231 10 R C 2.757 179.038 176.300 -0.031 0.000 1.119 10 R CA 3.420 59.507 56.100 -0.021 0.000 0.970 10 R CB -0.093 30.204 30.300 -0.004 0.000 0.864 10 R HN -0.212 8.036 8.270 -0.036 0.000 0.440 11 T N 3.071 117.596 114.554 -0.048 0.000 2.737 11 T HA -0.291 4.045 4.350 -0.023 0.000 0.265 11 T C 2.015 176.655 174.700 -0.100 0.000 1.038 11 T CA 4.749 66.815 62.100 -0.057 0.000 1.144 11 T CB -0.260 68.573 68.868 -0.059 0.000 0.866 11 T HN -0.419 7.684 8.240 -0.055 0.105 0.434 12 L N 0.082 121.222 121.223 -0.138 0.000 2.093 12 L HA -0.367 3.862 4.340 -0.185 0.000 0.208 12 L C 1.434 178.234 176.870 -0.117 0.000 1.085 12 L CA 3.067 57.814 54.840 -0.155 0.000 0.755 12 L CB -0.599 41.370 42.059 -0.151 0.000 0.904 12 L HN 0.322 8.462 8.230 -0.151 0.000 0.435 13 K N -0.857 119.504 120.400 -0.064 0.000 2.057 13 K HA -0.340 3.966 4.320 -0.024 0.000 0.206 13 K C 2.791 179.369 176.600 -0.037 0.000 1.050 13 K CA 3.300 59.568 56.287 -0.032 0.000 0.935 13 K CB -0.360 32.136 32.500 -0.006 0.000 0.715 13 K HN -0.334 7.881 8.250 -0.057 0.000 0.439 14 R N -0.504 119.972 120.500 -0.041 0.000 2.148 14 R HA -0.200 4.127 4.340 -0.022 0.000 0.227 14 R C 1.585 177.855 176.300 -0.050 0.000 1.103 14 R CA 2.586 58.666 56.100 -0.034 0.000 0.983 14 R CB -0.042 30.243 30.300 -0.026 0.000 0.874 14 R HN -0.573 7.671 8.270 -0.043 0.000 0.451 15 L N -4.351 116.823 121.223 -0.082 0.000 2.612 15 L HA 0.018 4.306 4.340 -0.086 0.000 0.230 15 L C -0.235 176.553 176.870 -0.137 0.000 1.140 15 L CA -0.128 54.645 54.840 -0.111 0.000 0.896 15 L CB -0.001 41.972 42.059 -0.143 0.000 1.065 15 L HN -0.655 7.394 8.230 -0.090 0.127 0.447 16 G N -1.576 107.167 108.800 -0.095 0.000 2.176 16 G HA2 -0.322 3.629 3.960 -0.014 0.000 0.252 16 G HA3 -0.322 3.607 3.960 -0.052 0.000 0.252 16 G C 0.662 175.514 174.900 -0.080 0.000 1.024 16 G CA 1.034 46.098 45.100 -0.060 0.000 0.755 16 G HN -0.384 7.670 8.290 -0.075 0.191 0.507 17 M N -3.305 116.199 119.600 -0.159 0.000 2.447 17 M HA -0.056 4.247 4.480 -0.294 0.000 0.264 17 M C -0.131 176.227 176.300 0.097 0.000 1.095 17 M CA -0.014 55.141 55.300 -0.242 0.000 1.125 17 M CB 0.054 32.275 32.600 -0.632 0.000 1.389 17 M HN -0.535 7.656 8.290 -0.164 0.000 0.459 18 D N -0.513 119.951 120.400 0.107 0.000 2.349 18 D HA -0.178 4.611 4.640 0.248 0.000 0.266 18 D C 1.209 177.618 176.300 0.181 0.000 1.293 18 D CA 1.606 55.709 54.000 0.172 0.000 0.926 18 D CB -0.731 40.132 40.800 0.105 0.000 1.090 18 D HN -0.355 7.992 8.370 0.048 0.051 0.502 19 G N 5.426 114.359 108.800 0.223 0.000 2.157 19 G HA2 -0.412 3.634 3.960 0.114 0.000 0.248 19 G HA3 -0.412 3.612 3.960 0.108 0.000 0.248 19 G C -0.794 174.207 174.900 0.168 0.000 0.979 19 G CA -0.018 45.174 45.100 0.153 0.000 0.650 19 G HN 0.447 8.911 8.290 0.290 0.000 0.529 20 Y N 3.238 123.643 120.300 0.174 0.000 2.569 20 Y HA -0.281 4.318 4.550 0.082 0.000 0.332 20 Y C -0.050 175.931 175.900 0.135 0.000 1.120 20 Y CA 0.877 59.066 58.100 0.147 0.000 1.416 20 Y CB 0.203 38.759 38.460 0.160 0.000 1.210 20 Y HN -0.626 7.885 8.280 0.468 0.050 0.528 21 R N 6.108 126.344 120.500 -0.441 0.000 3.627 21 R HA -0.460 3.692 4.340 -0.314 0.000 0.281 21 R C -0.257 175.969 176.300 -0.124 0.000 1.140 21 R CA 0.515 56.438 56.100 -0.295 0.000 0.761 21 R CB -3.078 27.070 30.300 -0.254 0.000 1.181 21 R HN 0.902 8.815 8.270 -0.595 0.000 0.472 22 G N -5.655 103.100 108.800 -0.076 0.000 2.162 22 G HA2 -0.378 3.566 3.960 -0.028 0.000 0.260 22 G HA3 -0.378 3.543 3.960 -0.066 0.000 0.260 22 G C -0.651 174.220 174.900 -0.048 0.000 0.976 22 G CA 0.116 45.187 45.100 -0.048 0.000 0.655 22 G HN -0.138 8.084 8.290 -0.075 0.023 0.533 23 I N 2.719 123.269 120.570 -0.033 0.000 2.304 23 I HA 0.040 4.096 4.170 -0.191 0.000 0.291 23 I C -0.799 175.317 176.117 -0.002 0.000 1.018 23 I CA -0.921 60.291 61.300 -0.147 0.000 1.260 23 I CB 0.807 38.532 38.000 -0.458 0.000 1.390 23 I HN -0.414 7.639 8.210 0.037 0.179 0.475 24 S N 7.428 123.123 115.700 -0.009 0.000 2.584 24 S HA 0.073 4.619 4.470 0.128 0.000 0.270 24 S C 1.291 175.996 174.600 0.175 0.000 1.346 24 S CA -0.250 58.006 58.200 0.092 0.000 1.018 24 S CB 1.238 64.485 63.200 0.080 0.000 0.899 24 S HN 0.300 8.586 8.310 -0.041 0.000 0.542 25 L N 3.181 124.545 121.223 0.236 0.000 2.042 25 L HA -0.285 4.340 4.340 0.474 0.000 0.210 25 L C 1.207 178.219 176.870 0.237 0.000 1.076 25 L CA 3.416 58.429 54.840 0.289 0.000 0.749 25 L CB -0.322 41.842 42.059 0.175 0.000 0.893 25 L HN 0.121 8.757 8.230 0.191 -0.291 0.432 26 A N -3.511 119.415 122.820 0.177 0.000 1.978 26 A HA -0.402 4.043 4.320 0.209 0.000 0.220 26 A C 2.005 179.669 177.584 0.133 0.000 1.170 26 A CA 3.079 55.226 52.037 0.183 0.000 0.636 26 A CB -1.051 18.066 19.000 0.194 0.000 0.810 26 A HN 0.357 8.589 8.150 0.157 0.011 0.448 27 N N -1.330 117.428 118.700 0.096 0.000 2.216 27 N HA -0.227 4.611 4.740 0.164 0.000 0.183 27 N C 2.099 177.602 175.510 -0.012 0.000 1.017 27 N CA 3.413 56.505 53.050 0.070 0.000 0.861 27 N CB -0.047 38.441 38.487 0.003 0.000 0.986 27 N HN -0.714 7.595 8.380 0.088 0.124 0.428 28 W N 0.557 121.861 121.300 0.008 0.000 2.388 28 W HA -0.280 4.304 4.660 -0.127 0.000 0.294 28 W C 2.310 178.845 176.519 0.026 0.000 1.212 28 W CA 2.955 60.276 57.345 -0.039 0.000 1.271 28 W CB -0.023 29.407 29.460 -0.049 0.000 1.126 28 W HN -0.489 7.671 8.180 0.100 0.080 0.535 29 M N -1.411 118.331 119.600 0.238 0.000 2.117 29 M HA -0.357 4.246 4.480 0.206 0.000 0.262 29 M C 2.424 178.686 176.300 -0.064 0.000 1.065 29 M CA 2.452 57.839 55.300 0.145 0.000 1.114 29 M CB -1.177 31.518 32.600 0.158 0.000 1.361 29 M HN 0.030 8.467 8.290 0.245 0.000 0.408 30 c N 0.407 118.788 118.600 -0.366 0.000 2.429 30 c HA -0.306 3.415 4.570 -1.415 0.000 0.277 30 c C 1.917 175.962 174.090 -0.075 0.000 1.262 30 c CA 3.741 59.670 56.329 -0.668 0.000 1.733 30 c CB -1.796 40.405 42.510 -0.516 0.000 2.010 30 c HN 0.003 8.103 8.230 -0.216 0.000 0.483 31 L N 1.129 122.391 121.223 0.065 0.000 1.994 31 L HA -0.306 4.129 4.340 0.159 0.000 0.208 31 L C 1.486 178.402 176.870 0.077 0.000 1.071 31 L CA 3.273 58.168 54.840 0.093 0.000 0.745 31 L CB -0.278 41.746 42.059 -0.059 0.000 0.892 31 L HN -0.203 8.067 8.230 0.065 0.000 0.431 32 A N -2.265 120.637 122.820 0.137 0.000 1.933 32 A HA -0.273 4.201 4.320 0.021 -0.141 0.218 32 A C 2.094 179.611 177.584 -0.112 0.000 1.175 32 A CA 2.795 54.871 52.037 0.065 0.000 0.628 32 A CB -0.731 18.337 19.000 0.114 0.000 0.814 32 A HN 0.024 8.300 8.150 0.211 0.000 0.444 33 K N -0.387 119.867 120.400 -0.244 0.000 2.002 33 K HA -0.228 3.278 4.320 -1.356 0.000 0.209 33 K C 2.481 178.719 176.600 -0.604 0.000 1.048 33 K CA 2.776 58.610 56.287 -0.755 0.000 0.930 33 K CB -0.341 31.754 32.500 -0.675 0.000 0.714 33 K HN -0.135 8.056 8.250 -0.077 0.013 0.438 34 W N -2.637 118.577 121.300 -0.144 0.000 2.584 34 W HA -0.134 4.480 4.660 -0.077 0.000 0.264 34 W C 2.092 178.584 176.519 -0.046 0.000 1.264 34 W CA 2.133 59.432 57.345 -0.077 0.000 1.306 34 W CB 0.141 29.574 29.460 -0.045 0.000 1.110 34 W HN -0.411 7.729 8.180 -0.067 0.000 0.606 35 E N -1.677 118.601 120.200 0.129 0.000 2.076 35 E HA -0.107 4.340 4.350 0.162 0.000 0.190 35 E C 1.162 177.794 176.600 0.053 0.000 0.979 35 E CA 2.100 58.565 56.400 0.110 0.000 0.807 35 E CB 0.249 30.000 29.700 0.086 0.000 0.761 35 E HN -0.384 8.017 8.360 0.069 0.000 0.454 36 S N -6.936 108.746 115.700 -0.030 0.000 2.817 36 S HA 0.294 4.762 4.470 -0.004 0.000 0.262 36 S C 0.786 175.322 174.600 -0.108 0.000 1.051 36 S CA -0.018 58.157 58.200 -0.042 0.000 1.185 36 S CB 1.519 64.702 63.200 -0.028 0.000 1.152 36 S HN -0.372 7.891 8.310 -0.079 0.000 0.653 37 G N 3.464 112.109 108.800 -0.259 0.000 2.221 37 G HA2 -0.309 3.346 3.960 -0.661 0.000 0.265 37 G HA3 -0.309 3.501 3.960 -0.249 0.000 0.265 37 G C -0.209 174.524 174.900 -0.278 0.000 1.041 37 G CA 0.786 45.648 45.100 -0.396 0.000 0.807 37 G HN -0.264 7.767 8.290 -0.283 0.090 0.502 38 Y N -7.275 112.984 120.300 -0.070 0.000 4.272 38 Y HA -0.519 3.960 4.550 -0.117 0.000 0.232 38 Y C -1.660 174.266 175.900 0.043 0.000 1.149 38 Y CA 0.289 58.367 58.100 -0.037 0.000 1.961 38 Y CB -3.317 35.156 38.460 0.021 0.000 1.611 38 Y HN -0.493 7.623 8.280 -0.211 0.037 0.682 39 N N -0.065 118.700 118.700 0.109 0.000 2.444 39 N HA 0.440 5.429 4.740 0.125 -0.174 0.262 39 N C 1.166 176.718 175.510 0.070 0.000 0.974 39 N CA -1.917 51.187 53.050 0.091 0.000 0.933 39 N CB 1.662 40.175 38.487 0.043 0.000 1.137 39 N HN -0.831 7.435 8.380 0.033 0.134 0.498 40 T N 3.954 118.568 114.554 0.099 0.000 3.035 40 T HA -0.187 4.267 4.350 0.045 -0.077 0.268 40 T C 1.091 175.836 174.700 0.075 0.000 1.109 40 T CA 3.002 65.150 62.100 0.080 0.000 1.119 40 T CB 0.240 69.176 68.868 0.114 0.000 0.900 40 T HN 0.652 8.970 8.240 0.130 0.000 0.503 41 R N -0.193 120.346 120.500 0.065 0.000 2.300 41 R HA 0.050 4.440 4.340 0.084 0.000 0.199 41 R C -0.031 176.311 176.300 0.069 0.000 0.920 41 R CA -0.580 55.561 56.100 0.068 0.000 1.046 41 R CB 0.301 30.629 30.300 0.047 0.000 0.984 41 R HN -0.533 8.011 8.270 0.058 -0.239 0.493 42 A N 1.712 124.568 122.820 0.059 0.000 2.546 42 A HA -0.082 4.260 4.320 0.037 0.000 0.243 42 A C -1.582 176.030 177.584 0.047 0.000 1.063 42 A CA 1.119 53.184 52.037 0.047 0.000 0.757 42 A CB 0.238 19.262 19.000 0.040 0.000 0.991 42 A HN -0.645 7.479 8.150 0.057 0.060 0.503 43 T N -2.888 111.673 114.554 0.011 0.000 2.971 43 T HA 0.696 5.195 4.350 -0.119 -0.220 0.304 43 T C -1.171 173.500 174.700 -0.047 0.000 1.038 43 T CA -2.155 59.903 62.100 -0.069 0.000 1.007 43 T CB 2.860 71.677 68.868 -0.084 0.000 1.055 43 T HN -0.276 7.974 8.240 0.017 0.000 0.451 44 N N 4.558 123.216 118.700 -0.070 0.000 2.461 44 N HA 0.246 5.003 4.740 0.029 0.000 0.284 44 N C -1.880 173.640 175.510 0.017 0.000 1.049 44 N CA -0.481 52.569 53.050 0.001 0.000 0.889 44 N CB 3.351 41.853 38.487 0.025 0.000 1.365 44 N HN 0.312 8.609 8.380 -0.140 0.000 0.499 45 Y N 6.834 127.095 120.300 -0.066 0.000 2.335 45 Y HA 0.069 4.574 4.550 -0.074 0.000 0.331 45 Y C -1.113 174.777 175.900 -0.017 0.000 1.094 45 Y CA -0.026 58.043 58.100 -0.051 0.000 1.253 45 Y CB 0.896 39.334 38.460 -0.036 0.000 1.203 45 Y HN 0.508 8.886 8.280 0.164 0.000 0.508 46 N N 8.500 126.840 118.700 -0.602 0.000 2.678 46 N HA 0.124 4.688 4.740 -0.294 0.000 0.231 46 N C -0.695 174.338 175.510 -0.794 0.000 1.038 46 N CA -0.613 52.148 53.050 -0.481 0.000 0.932 46 N CB -0.237 38.103 38.487 -0.246 0.000 1.176 46 N HN 0.621 8.655 8.380 -0.577 0.000 0.511 47 A N 3.669 126.109 122.820 -0.633 0.000 2.024 47 A HA -0.192 3.794 4.320 -0.557 0.000 0.220 47 A C 0.827 178.292 177.584 -0.199 0.000 1.164 47 A CA 2.698 54.505 52.037 -0.384 0.000 0.643 47 A CB -0.316 18.656 19.000 -0.047 0.000 0.806 47 A HN -0.112 7.809 8.150 -0.382 0.000 0.451 48 G N -3.198 105.502 108.800 -0.166 0.000 2.422 48 G HA2 -0.245 3.681 3.960 -0.058 0.000 0.218 48 G HA3 -0.245 3.670 3.960 -0.076 0.000 0.218 48 G C 0.203 175.052 174.900 -0.085 0.000 1.146 48 G CA 1.559 46.604 45.100 -0.092 0.000 0.769 48 G HN 0.203 8.347 8.290 -0.187 0.034 0.547 49 D N -2.633 117.693 120.400 -0.124 0.000 2.527 49 D HA 0.057 4.661 4.640 -0.060 0.000 0.224 49 D C -0.015 176.231 176.300 -0.090 0.000 1.217 49 D CA -0.979 52.969 54.000 -0.088 0.000 0.819 49 D CB 0.917 41.677 40.800 -0.068 0.000 1.061 49 D HN -0.820 7.445 8.370 -0.176 0.000 0.515 50 R N -6.422 113.993 120.500 -0.142 0.000 3.951 50 R HA -0.488 3.842 4.340 -0.017 0.000 0.352 50 R C -1.283 175.035 176.300 0.030 0.000 1.178 50 R CA 1.470 57.556 56.100 -0.024 0.000 0.949 50 R CB -2.469 27.875 30.300 0.074 0.000 1.452 50 R HN 0.047 8.164 8.270 -0.253 0.000 0.540 51 S N -3.663 111.986 115.700 -0.084 0.000 2.690 51 S HA 0.634 5.151 4.470 0.078 0.000 0.291 51 S C -1.003 173.609 174.600 0.019 0.000 1.138 51 S CA -1.043 57.161 58.200 0.006 0.000 1.013 51 S CB 3.378 66.564 63.200 -0.022 0.000 1.053 51 S HN -0.551 7.865 8.310 -0.167 -0.206 0.539 52 T N 3.177 117.795 114.554 0.107 0.000 2.893 52 T HA 0.578 5.082 4.350 -0.009 -0.159 0.293 52 T C -1.640 173.033 174.700 -0.045 0.000 1.027 52 T CA -0.532 61.566 62.100 -0.003 0.000 0.988 52 T CB 3.024 71.828 68.868 -0.107 0.000 1.043 52 T HN 0.402 8.744 8.240 0.171 0.000 0.461 53 D N 4.120 124.457 120.400 -0.106 0.000 2.198 53 D HA 0.416 5.354 4.640 0.213 -0.170 0.245 53 D C -1.043 175.198 176.300 -0.098 0.000 1.079 53 D CA -0.721 53.307 54.000 0.047 0.000 0.854 53 D CB 1.801 42.673 40.800 0.119 0.000 1.148 53 D HN 0.560 8.756 8.370 -0.112 0.107 0.456 54 Y N 1.071 121.484 120.300 0.188 0.000 2.409 54 Y HA 0.230 4.859 4.550 0.131 0.000 0.343 54 Y C 0.324 176.314 175.900 0.150 0.000 0.973 54 Y CA -1.011 57.182 58.100 0.154 0.000 1.064 54 Y CB 3.488 42.034 38.460 0.144 0.000 1.207 54 Y HN 0.504 8.989 8.280 0.445 0.062 0.452 55 G N 3.530 112.485 108.800 0.259 0.000 2.693 55 G HA2 -0.443 3.838 3.960 0.127 0.000 0.226 55 G HA3 -0.443 3.716 3.960 0.166 -0.099 0.226 55 G C 0.155 175.092 174.900 0.063 0.000 1.354 55 G CA 0.065 45.257 45.100 0.154 0.000 0.873 55 G HN 0.406 8.838 8.290 0.237 0.000 0.562 56 I N 0.806 121.335 120.570 -0.070 0.000 2.335 56 I HA -0.312 3.909 4.170 -0.134 -0.132 0.251 56 I C 0.151 176.062 176.117 -0.344 0.000 1.129 56 I CA 2.296 63.437 61.300 -0.265 0.000 1.402 56 I CB 0.394 38.108 38.000 -0.478 0.000 1.069 56 I HN 0.533 8.704 8.210 -0.064 0.000 0.424 57 F N -6.225 113.754 119.950 0.049 0.000 2.695 57 F HA -0.013 4.441 4.527 -0.121 0.000 0.303 57 F C -1.434 174.467 175.800 0.169 0.000 1.091 57 F CA -1.316 56.683 58.000 -0.002 0.000 1.300 57 F CB -0.042 38.948 39.000 -0.016 0.000 1.071 57 F HN -0.348 7.913 8.300 -0.036 0.017 0.578 58 Q N -3.708 116.292 119.800 0.333 0.000 2.453 58 Q HA -0.414 4.178 4.340 0.280 -0.084 0.330 58 Q C -0.822 175.478 176.000 0.499 0.000 1.417 58 Q CA 0.894 56.908 55.803 0.352 0.000 0.902 58 Q CB -2.769 26.143 28.738 0.292 0.000 1.154 58 Q HN -0.364 7.855 8.270 0.229 0.189 0.395 59 I N -1.055 119.811 120.570 0.493 0.000 2.416 59 I HA -0.128 4.328 4.170 0.476 0.000 0.288 59 I C -0.186 176.218 176.117 0.478 0.000 1.051 59 I CA -0.060 61.524 61.300 0.474 0.000 1.375 59 I CB 0.766 39.003 38.000 0.396 0.000 1.407 59 I HN -0.341 8.138 8.210 0.449 0.000 0.516 60 N N 7.066 126.069 118.700 0.505 0.000 2.530 60 N HA 0.044 5.254 4.740 0.352 -0.258 0.273 60 N C 1.024 176.770 175.510 0.393 0.000 1.173 60 N CA 0.825 54.132 53.050 0.429 0.000 0.967 60 N CB 1.845 40.558 38.487 0.376 0.000 1.109 60 N HN 0.246 8.955 8.380 0.548 0.000 0.453 61 S N 5.145 121.026 115.700 0.303 0.000 2.561 61 S HA 0.097 4.842 4.470 0.219 -0.144 0.225 61 S C 0.816 175.424 174.600 0.013 0.000 0.977 61 S CA 1.754 60.081 58.200 0.212 0.000 0.926 61 S CB -0.221 63.165 63.200 0.310 0.000 0.769 61 S HN 0.342 8.832 8.310 0.300 0.000 0.533 62 R N 0.424 120.854 120.500 -0.117 0.000 2.100 62 R HA -0.117 4.044 4.340 -0.299 0.000 0.220 62 R C 0.787 176.712 176.300 -0.625 0.000 1.091 62 R CA 3.219 59.067 56.100 -0.420 0.000 0.986 62 R CB 1.079 30.990 30.300 -0.648 0.000 0.888 62 R HN -0.245 8.284 8.270 -0.039 -0.282 0.444 63 Y N -4.941 115.153 120.300 -0.342 0.000 2.535 63 Y HA 0.176 4.406 4.550 -0.533 0.000 0.264 63 Y C 1.348 176.751 175.900 -0.828 0.000 1.087 63 Y CA 1.834 59.492 58.100 -0.737 0.000 1.285 63 Y CB 1.497 39.227 38.460 -1.217 0.000 1.200 63 Y HN -0.809 7.320 8.280 -0.250 0.000 0.514 64 W N -2.707 118.683 121.300 0.150 0.000 2.728 64 W HA 0.118 4.839 4.660 0.101 0.000 0.270 64 W C -1.008 175.550 176.519 0.065 0.000 1.150 64 W CA 1.587 58.996 57.345 0.106 0.000 1.518 64 W CB 1.968 31.499 29.460 0.118 0.000 1.069 64 W HN -0.346 7.826 8.180 -0.014 0.000 0.590 65 c N -5.877 112.870 118.600 0.246 0.000 2.848 65 c HA 0.831 5.712 4.570 0.100 -0.251 0.317 65 c C -1.664 172.442 174.090 0.026 0.000 1.260 65 c CA -3.382 53.014 56.329 0.111 0.000 1.656 65 c CB 3.198 45.753 42.510 0.075 0.000 2.174 65 c HN -0.702 7.690 8.230 0.269 0.000 0.479 66 N N 0.182 118.868 118.700 -0.024 0.000 2.419 66 N HA 0.280 5.004 4.740 -0.027 0.000 0.277 66 N C -0.744 174.731 175.510 -0.058 0.000 1.006 66 N CA -0.853 52.174 53.050 -0.038 0.000 0.923 66 N CB 2.912 41.372 38.487 -0.046 0.000 1.140 66 N HN 0.105 8.470 8.380 -0.024 0.000 0.488 67 D N 6.688 127.074 120.400 -0.022 0.000 2.469 67 D HA 0.146 4.755 4.640 -0.052 0.000 0.213 67 D C 0.545 176.857 176.300 0.020 0.000 1.135 67 D CA -1.189 52.807 54.000 -0.007 0.000 0.834 67 D CB 0.162 41.007 40.800 0.076 0.000 1.009 67 D HN 0.431 8.804 8.370 0.004 0.000 0.507 68 G N 1.393 110.197 108.800 0.007 0.000 2.302 68 G HA2 -0.387 3.570 3.960 -0.006 0.000 0.263 68 G HA3 -0.387 3.576 3.960 0.004 0.000 0.263 68 G C -0.201 174.709 174.900 0.016 0.000 0.995 68 G CA 1.332 46.435 45.100 0.005 0.000 0.622 68 G HN -0.085 8.437 8.290 -0.003 -0.234 0.538 69 K N -0.925 119.498 120.400 0.038 0.000 2.387 69 K HA 0.144 4.481 4.320 0.028 0.000 0.203 69 K C -0.077 176.556 176.600 0.056 0.000 1.030 69 K CA -0.515 55.798 56.287 0.044 0.000 1.099 69 K CB 1.018 33.549 32.500 0.052 0.000 0.863 69 K HN -0.431 7.974 8.250 0.056 -0.122 0.529 70 T N 3.693 118.273 114.554 0.042 0.000 2.743 70 T HA 0.476 4.853 4.350 0.045 0.000 0.292 70 T C -2.413 172.273 174.700 -0.023 0.000 0.972 70 T CA -2.106 60.008 62.100 0.024 0.000 0.967 70 T CB 0.624 69.505 68.868 0.022 0.000 0.926 70 T HN -0.650 7.631 8.240 0.034 -0.021 0.459 71 P HA -0.093 4.304 4.420 -0.037 0.000 0.271 71 P C -0.051 177.196 177.300 -0.087 0.000 1.216 71 P CA 0.205 63.278 63.100 -0.046 0.000 0.776 71 P CB 0.319 32.000 31.700 -0.032 0.000 0.881 72 G N 2.042 110.790 108.800 -0.086 0.000 2.160 72 G HA2 -0.302 3.605 3.960 -0.088 0.000 0.251 72 G HA3 -0.302 3.583 3.960 -0.125 0.000 0.251 72 G C -0.590 174.211 174.900 -0.165 0.000 1.008 72 G CA 0.094 45.125 45.100 -0.115 0.000 0.724 72 G HN 0.190 8.441 8.290 -0.064 0.000 0.514 73 A N -1.853 120.881 122.820 -0.143 0.000 2.511 73 A HA -0.178 4.233 4.320 -0.232 -0.230 0.242 73 A C 0.172 177.665 177.584 -0.151 0.000 1.069 73 A CA 0.089 52.029 52.037 -0.162 0.000 0.763 73 A CB 0.884 19.822 19.000 -0.104 0.000 1.001 73 A HN -0.662 7.367 8.150 -0.108 0.056 0.498 74 V N 2.655 122.462 119.914 -0.179 0.000 2.922 74 V HA -0.019 4.029 4.120 -0.121 0.000 0.242 74 V C -0.153 175.850 176.094 -0.151 0.000 1.094 74 V CA -0.005 62.206 62.300 -0.147 0.000 1.106 74 V CB 0.683 32.422 31.823 -0.141 0.000 0.799 74 V HN 0.368 8.418 8.190 -0.235 0.000 0.474 75 N N -2.151 116.466 118.700 -0.139 0.000 2.708 75 N HA -0.359 4.387 4.740 -0.034 -0.026 0.255 75 N C 0.253 175.688 175.510 -0.124 0.000 1.046 75 N CA 0.665 53.648 53.050 -0.111 0.000 0.715 75 N CB -0.971 37.425 38.487 -0.153 0.000 0.895 75 N HN -0.221 8.071 8.380 -0.147 0.000 0.545 76 A N -1.295 121.526 122.820 0.002 0.000 2.019 76 A HA -0.181 4.210 4.320 0.118 0.000 0.219 76 A C 0.640 178.461 177.584 0.395 0.000 1.164 76 A CA 2.342 54.479 52.037 0.167 0.000 0.644 76 A CB -0.004 19.088 19.000 0.153 0.000 0.805 76 A HN 0.502 8.622 8.150 -0.050 0.000 0.449 77 c N -4.420 114.403 118.600 0.372 0.000 2.562 77 c HA -0.100 4.672 4.570 0.337 0.000 0.266 77 c C -0.571 173.727 174.090 0.347 0.000 1.382 77 c CA 0.449 56.984 56.329 0.344 0.000 1.742 77 c CB -0.882 41.796 42.510 0.279 0.000 1.812 77 c HN -0.493 7.908 8.230 0.330 0.027 0.559 78 H N -2.551 116.573 119.070 0.090 0.000 2.677 78 H HA -0.385 4.246 4.556 0.044 -0.048 0.321 78 H C -1.384 173.970 175.328 0.044 0.000 1.171 78 H CA 0.934 57.014 56.048 0.054 0.000 1.139 78 H CB -3.270 26.519 29.762 0.045 0.000 1.515 78 H HN -0.177 8.074 8.280 0.106 0.092 0.423 79 L N -2.214 119.073 121.223 0.107 0.000 2.434 79 L HA 0.264 4.642 4.340 0.064 0.000 0.260 79 L C -1.243 175.637 176.870 0.017 0.000 0.983 79 L CA -1.422 53.458 54.840 0.067 0.000 0.820 79 L CB 4.652 46.757 42.059 0.077 0.000 1.361 79 L HN -0.513 8.048 8.230 0.075 -0.285 0.410 80 S N 0.676 116.371 115.700 -0.008 0.000 2.565 80 S HA 0.183 4.770 4.470 -0.055 -0.150 0.276 80 S C 1.869 176.407 174.600 -0.103 0.000 1.326 80 S CA -0.183 57.986 58.200 -0.051 0.000 1.045 80 S CB 0.525 63.700 63.200 -0.041 0.000 0.918 80 S HN 0.270 8.583 8.310 0.005 0.000 0.505 81 c N 6.590 125.059 118.600 -0.218 0.000 2.419 81 c HA -0.264 4.129 4.570 -0.294 0.000 0.283 81 c C 1.861 175.724 174.090 -0.378 0.000 1.373 81 c CA 2.622 58.677 56.329 -0.456 0.000 1.781 81 c CB -2.382 39.470 42.510 -1.096 0.000 1.886 81 c HN 0.661 8.672 8.230 -0.197 0.101 0.520 82 S N 1.598 117.173 115.700 -0.210 0.000 2.400 82 S HA -0.307 4.123 4.470 -0.066 0.000 0.232 82 S C 1.472 176.051 174.600 -0.034 0.000 1.025 82 S CA 2.630 60.778 58.200 -0.087 0.000 0.993 82 S CB -0.886 62.288 63.200 -0.044 0.000 0.808 82 S HN -0.213 7.956 8.310 -0.189 0.028 0.478 83 A N 0.930 123.730 122.820 -0.033 0.000 2.070 83 A HA -0.182 4.144 4.320 0.010 0.000 0.220 83 A C 1.683 179.284 177.584 0.027 0.000 1.159 83 A CA 2.343 54.382 52.037 0.004 0.000 0.656 83 A CB -0.407 18.599 19.000 0.011 0.000 0.800 83 A HN -0.160 7.793 8.150 -0.059 0.161 0.453 84 L N -4.502 116.738 121.223 0.027 0.000 2.612 84 L HA -0.054 4.340 4.340 0.089 0.000 0.230 84 L C -0.665 176.272 176.870 0.112 0.000 1.140 84 L CA 0.179 55.071 54.840 0.086 0.000 0.896 84 L CB -0.452 41.686 42.059 0.132 0.000 1.065 84 L HN -0.437 7.608 8.230 -0.023 0.171 0.447 85 L N -4.891 116.385 121.223 0.088 0.000 2.959 85 L HA 0.451 5.081 4.340 0.119 -0.218 0.259 85 L C -0.196 176.715 176.870 0.068 0.000 1.185 85 L CA -1.487 53.414 54.840 0.101 0.000 0.998 85 L CB 0.178 42.311 42.059 0.123 0.000 1.337 85 L HN -0.703 7.376 8.230 0.056 0.185 0.555 86 Q N -0.484 119.350 119.800 0.056 0.000 2.312 86 Q HA -0.011 4.350 4.340 0.035 0.000 0.236 86 Q C -0.456 175.576 176.000 0.052 0.000 0.965 86 Q CA -0.024 55.805 55.803 0.044 0.000 0.894 86 Q CB 0.855 29.615 28.738 0.037 0.000 1.225 86 Q HN -0.987 7.260 8.270 0.057 0.057 0.478 87 D N -1.833 118.587 120.400 0.033 0.000 2.183 87 D HA -0.197 4.463 4.640 0.034 0.000 0.203 87 D C 0.328 176.672 176.300 0.073 0.000 0.969 87 D CA 1.944 55.958 54.000 0.024 0.000 0.842 87 D CB 0.207 40.986 40.800 -0.034 0.000 0.957 87 D HN 0.239 8.622 8.370 0.021 0.000 0.484 88 N N -0.383 118.352 118.700 0.058 0.000 2.401 88 N HA -0.081 4.715 4.740 0.093 0.000 0.255 88 N C 0.385 175.938 175.510 0.072 0.000 1.110 88 N CA -0.307 52.784 53.050 0.068 0.000 0.949 88 N CB -0.011 38.498 38.487 0.035 0.000 1.110 88 N HN -0.343 8.046 8.380 0.037 0.013 0.490 89 I N -0.800 119.822 120.570 0.086 0.000 3.749 89 I HA 0.186 4.381 4.170 0.042 0.000 0.314 89 I C 0.253 176.375 176.117 0.009 0.000 1.267 89 I CA -0.085 61.235 61.300 0.034 0.000 1.169 89 I CB -1.049 36.926 38.000 -0.042 0.000 1.009 89 I HN 0.334 8.615 8.210 0.120 0.000 0.444 90 A N 2.242 125.066 122.820 0.007 0.000 1.892 90 A HA -0.451 3.847 4.320 -0.037 0.000 0.218 90 A C 1.379 178.956 177.584 -0.012 0.000 1.188 90 A CA 4.170 56.199 52.037 -0.015 0.000 0.631 90 A CB -1.078 17.916 19.000 -0.010 0.000 0.822 90 A HN 0.290 8.705 8.150 0.020 -0.253 0.447 91 D N -1.569 118.837 120.400 0.011 0.000 2.144 91 D HA -0.270 4.375 4.640 0.009 0.000 0.200 91 D C 1.768 178.092 176.300 0.041 0.000 0.978 91 D CA 3.398 57.411 54.000 0.021 0.000 0.833 91 D CB -0.580 40.239 40.800 0.031 0.000 0.961 91 D HN 0.213 8.592 8.370 0.016 0.000 0.470 92 A N -0.063 122.798 122.820 0.068 0.000 1.933 92 A HA -0.177 4.237 4.320 0.156 0.000 0.218 92 A C 2.158 179.828 177.584 0.144 0.000 1.175 92 A CA 2.973 55.096 52.037 0.144 0.000 0.628 92 A CB -0.564 18.528 19.000 0.153 0.000 0.814 92 A HN -0.065 8.118 8.150 0.055 0.000 0.444 93 V N -1.089 118.857 119.914 0.054 0.000 2.358 93 V HA -0.488 3.545 4.120 -0.146 0.000 0.246 93 V C 1.796 177.762 176.094 -0.213 0.000 1.047 93 V CA 4.593 66.826 62.300 -0.113 0.000 1.035 93 V CB -0.502 31.223 31.823 -0.162 0.000 0.658 93 V HN 0.142 8.355 8.190 0.037 0.000 0.452 94 A N -0.328 122.416 122.820 -0.127 0.000 1.902 94 A HA -0.381 3.827 4.320 -0.186 0.000 0.217 94 A C 1.336 178.866 177.584 -0.091 0.000 1.181 94 A CA 3.458 55.421 52.037 -0.123 0.000 0.623 94 A CB -0.923 18.042 19.000 -0.058 0.000 0.818 94 A HN 0.013 8.115 8.150 -0.079 0.000 0.443 95 c N -1.646 116.934 118.600 -0.034 0.000 2.457 95 c HA -0.225 4.360 4.570 0.026 0.000 0.278 95 c C 1.687 175.721 174.090 -0.094 0.000 1.309 95 c CA 1.520 57.848 56.329 -0.002 0.000 1.735 95 c CB -2.635 39.923 42.510 0.080 0.000 1.992 95 c HN -0.122 8.096 8.230 -0.009 0.006 0.493 96 A N 0.824 123.571 122.820 -0.122 0.000 1.933 96 A HA -0.437 3.877 4.320 -0.009 0.000 0.218 96 A C 1.804 179.308 177.584 -0.133 0.000 1.175 96 A CA 3.465 55.406 52.037 -0.161 0.000 0.628 96 A CB -0.790 17.857 19.000 -0.590 0.000 0.814 96 A HN 0.437 8.459 8.150 -0.096 0.070 0.444 97 K N -2.699 117.540 120.400 -0.268 0.000 2.097 97 K HA -0.345 3.881 4.320 -0.158 0.000 0.206 97 K C 2.374 178.989 176.600 0.025 0.000 1.049 97 K CA 3.147 59.287 56.287 -0.244 0.000 0.933 97 K CB -0.094 32.036 32.500 -0.616 0.000 0.717 97 K HN -0.101 7.945 8.250 -0.324 0.010 0.442 98 R N -0.916 119.561 120.500 -0.039 0.000 2.075 98 R HA -0.251 4.142 4.340 0.088 0.000 0.232 98 R C 2.801 179.040 176.300 -0.101 0.000 1.126 98 R CA 2.306 58.415 56.100 0.016 0.000 0.963 98 R CB -0.947 29.398 30.300 0.075 0.000 0.858 98 R HN -0.776 7.328 8.270 -0.089 0.113 0.435 99 V N -0.129 119.533 119.914 -0.420 0.000 2.287 99 V HA -0.334 2.890 4.120 -1.492 0.000 0.248 99 V C 1.694 177.592 176.094 -0.327 0.000 1.053 99 V CA 4.073 65.855 62.300 -0.863 0.000 1.027 99 V CB -0.575 30.570 31.823 -1.131 0.000 0.646 99 V HN 0.015 7.907 8.190 -0.371 0.075 0.447 100 V N -7.622 112.251 119.914 -0.068 0.000 3.510 100 V HA -0.071 4.009 4.120 -0.066 0.000 0.270 100 V C 1.342 177.463 176.094 0.044 0.000 1.201 100 V CA 1.232 63.549 62.300 0.028 0.000 1.166 100 V CB -1.768 30.162 31.823 0.178 0.000 0.825 100 V HN -0.592 7.608 8.190 0.017 0.000 0.484 101 R N -0.906 119.636 120.500 0.070 0.000 2.276 101 R HA -0.106 4.256 4.340 0.037 0.000 0.203 101 R C 0.256 176.580 176.300 0.041 0.000 1.017 101 R CA 1.030 57.169 56.100 0.064 0.000 1.010 101 R CB -0.217 30.144 30.300 0.102 0.000 0.900 101 R HN -0.675 7.462 8.270 0.067 0.173 0.469 102 D N 0.168 120.595 120.400 0.044 0.000 2.329 102 D HA 0.330 4.999 4.640 0.048 0.000 0.246 102 D C -0.828 175.469 176.300 -0.005 0.000 1.111 102 D CA -1.598 52.429 54.000 0.044 0.000 0.941 102 D CB 0.209 41.069 40.800 0.099 0.000 1.169 102 D HN -0.927 7.420 8.370 0.035 0.045 0.441 103 P HA -0.332 4.071 4.420 -0.029 0.000 0.217 103 P C 0.643 177.916 177.300 -0.045 0.000 1.158 103 P CA 2.336 65.419 63.100 -0.028 0.000 0.887 103 P CB 0.278 31.963 31.700 -0.024 0.000 0.792 104 Q N -3.551 116.217 119.800 -0.052 0.000 2.226 104 Q HA -0.227 4.080 4.340 -0.056 0.000 0.204 104 Q C 1.190 177.125 176.000 -0.109 0.000 0.975 104 Q CA 1.215 56.977 55.803 -0.069 0.000 0.866 104 Q CB 0.104 28.799 28.738 -0.072 0.000 0.915 104 Q HN 0.061 8.305 8.270 -0.044 0.000 0.440 105 G N -1.014 107.717 108.800 -0.115 0.000 2.550 105 G HA2 -0.436 3.651 3.960 -0.111 0.000 0.277 105 G HA3 -0.436 3.415 3.960 -0.182 0.000 0.277 105 G C -0.027 174.748 174.900 -0.208 0.000 1.190 105 G CA 0.593 45.600 45.100 -0.154 0.000 0.971 105 G HN -0.320 7.882 8.290 -0.086 0.037 0.559 106 I N 4.521 124.869 120.570 -0.369 0.000 3.001 106 I HA -0.324 3.797 4.170 -0.081 0.000 0.268 106 I C 0.993 176.896 176.117 -0.357 0.000 1.267 106 I CA 1.067 62.085 61.300 -0.470 0.000 1.472 106 I CB -0.206 37.128 38.000 -1.111 0.000 1.089 106 I HN 0.218 8.164 8.210 -0.440 0.000 0.468 107 R N -1.378 118.951 120.500 -0.285 0.000 2.316 107 R HA -0.243 4.196 4.340 0.165 0.000 0.202 107 R C 0.522 176.842 176.300 0.034 0.000 1.029 107 R CA 1.917 58.009 56.100 -0.013 0.000 1.018 107 R CB -0.685 29.627 30.300 0.020 0.000 0.888 107 R HN -0.666 7.368 8.270 -0.296 0.058 0.471 108 A N -1.631 121.139 122.820 -0.082 0.000 2.019 108 A HA -0.134 4.105 4.320 -0.135 0.000 0.219 108 A C 0.295 177.776 177.584 -0.171 0.000 1.164 108 A CA 1.411 53.322 52.037 -0.212 0.000 0.644 108 A CB -0.002 18.702 19.000 -0.494 0.000 0.805 108 A HN -0.686 7.302 8.150 -0.126 0.087 0.449 109 W N -2.660 118.661 121.300 0.035 0.000 2.316 109 W HA 0.131 4.857 4.660 0.111 0.000 0.308 109 W C 0.415 177.022 176.519 0.146 0.000 1.106 109 W CA -0.308 57.099 57.345 0.102 0.000 1.262 109 W CB 0.765 30.293 29.460 0.114 0.000 1.233 109 W HN -0.677 7.648 8.180 0.319 0.047 0.447 110 V N 7.032 127.125 119.914 0.299 0.000 2.392 110 V HA -0.445 3.788 4.120 0.189 0.000 0.249 110 V C 1.309 177.520 176.094 0.194 0.000 1.059 110 V CA 3.035 65.459 62.300 0.206 0.000 1.051 110 V CB -0.693 31.210 31.823 0.133 0.000 0.658 110 V HN 0.722 9.060 8.190 0.247 0.000 0.455 111 A N -0.761 122.196 122.820 0.228 0.000 1.978 111 A HA -0.267 4.080 4.320 0.044 0.000 0.220 111 A C 1.630 179.279 177.584 0.109 0.000 1.170 111 A CA 2.946 55.066 52.037 0.139 0.000 0.636 111 A CB -0.939 18.173 19.000 0.186 0.000 0.810 111 A HN 0.001 8.303 8.150 0.305 0.031 0.448 112 W N -1.758 119.577 121.300 0.059 0.000 2.381 112 W HA -0.274 4.367 4.660 -0.032 0.000 0.301 112 W C 0.954 177.456 176.519 -0.029 0.000 1.205 112 W CA 4.282 61.628 57.345 0.001 0.000 1.285 112 W CB 0.025 29.497 29.460 0.021 0.000 1.133 112 W HN -0.469 7.830 8.180 0.455 0.153 0.521 113 R N -2.162 118.412 120.500 0.124 0.000 2.081 113 R HA -0.388 3.933 4.340 -0.236 -0.122 0.235 113 R C 1.581 177.750 176.300 -0.217 0.000 1.131 113 R CA 2.784 58.843 56.100 -0.068 0.000 0.960 113 R CB -0.532 29.826 30.300 0.097 0.000 0.856 113 R HN -0.740 7.646 8.270 0.328 0.081 0.436 114 N N -2.518 116.082 118.700 -0.166 0.000 2.216 114 N HA -0.106 4.526 4.740 -0.180 0.000 0.183 114 N C 1.222 176.529 175.510 -0.340 0.000 1.017 114 N CA 2.309 55.231 53.050 -0.213 0.000 0.861 114 N CB 0.102 38.488 38.487 -0.169 0.000 0.986 114 N HN -0.386 7.942 8.380 -0.086 0.000 0.428 115 R N -4.231 116.004 120.500 -0.441 0.000 2.373 115 R HA 0.296 4.279 4.340 -0.594 0.000 0.221 115 R C 0.026 176.054 176.300 -0.454 0.000 0.893 115 R CA 0.375 56.106 56.100 -0.615 0.000 1.049 115 R CB 1.037 30.634 30.300 -1.170 0.000 1.119 115 R HN 0.072 8.118 8.270 -0.373 0.000 0.535 116 c N -3.362 114.901 118.600 -0.563 0.000 2.683 116 c HA 0.279 4.675 4.570 -0.290 0.000 0.491 116 c C -0.528 173.089 174.090 -0.788 0.000 1.342 116 c CA -0.181 55.776 56.329 -0.619 0.000 2.476 116 c CB 2.255 44.291 42.510 -0.789 0.000 3.150 116 c HN -0.060 7.680 8.230 -0.654 0.098 0.551 117 Q N 2.336 121.401 119.800 -1.225 0.000 2.286 117 Q HA -0.336 3.359 4.340 -1.076 0.000 0.290 117 Q C -0.695 175.059 176.000 -0.410 0.000 1.049 117 Q CA 2.214 57.431 55.803 -0.977 0.000 0.923 117 Q CB 0.577 28.777 28.738 -0.898 0.000 1.183 117 Q HN -0.123 7.281 8.270 -1.442 0.000 0.383 118 N N 0.037 118.599 118.700 -0.229 0.000 2.741 118 N HA -0.335 4.368 4.740 -0.062 0.000 0.251 118 N C -1.133 174.320 175.510 -0.096 0.000 1.112 118 N CA 1.374 54.356 53.050 -0.114 0.000 0.750 118 N CB -1.148 37.280 38.487 -0.098 0.000 1.119 118 N HN 0.465 8.726 8.380 -0.200 0.000 0.561 119 R N -1.948 118.488 120.500 -0.106 0.000 2.856 119 R HA 0.205 4.518 4.340 -0.045 0.000 0.258 119 R C -1.711 174.592 176.300 0.005 0.000 1.066 119 R CA -2.164 53.905 56.100 -0.052 0.000 1.045 119 R CB 1.979 32.243 30.300 -0.060 0.000 1.178 119 R HN -0.959 7.163 8.270 -0.157 0.054 0.499 120 D N 0.738 121.154 120.400 0.028 0.000 2.374 120 D HA 0.016 4.686 4.640 0.049 0.000 0.240 120 D C 0.708 177.070 176.300 0.103 0.000 1.229 120 D CA -0.392 53.638 54.000 0.049 0.000 0.895 120 D CB -0.548 40.269 40.800 0.028 0.000 1.046 120 D HN 0.126 8.506 8.370 0.017 0.000 0.498 121 V N 0.364 120.372 119.914 0.156 0.000 3.514 121 V HA 0.314 4.694 4.120 0.433 0.000 0.301 121 V C 0.775 177.042 176.094 0.289 0.000 1.346 121 V CA -0.234 62.258 62.300 0.321 0.000 1.156 121 V CB -0.300 31.711 31.823 0.313 0.000 1.029 121 V HN -0.134 8.129 8.190 0.122 0.000 0.428 122 R N 1.711 122.297 120.500 0.142 0.000 2.120 122 R HA -0.370 4.047 4.340 0.127 0.000 0.234 122 R C 1.895 178.235 176.300 0.066 0.000 1.123 122 R CA 3.769 59.930 56.100 0.103 0.000 0.975 122 R CB -0.714 29.622 30.300 0.060 0.000 0.866 122 R HN -0.610 7.874 8.270 0.106 -0.150 0.446 123 Q N -2.886 116.902 119.800 -0.020 0.000 2.297 123 Q HA -0.209 4.087 4.340 -0.075 0.000 0.208 123 Q C 1.150 177.054 176.000 -0.159 0.000 0.981 123 Q CA 2.274 57.994 55.803 -0.137 0.000 0.876 123 Q CB -0.868 27.710 28.738 -0.266 0.000 0.921 123 Q HN 0.027 8.251 8.270 -0.019 0.035 0.446 124 Y N -4.852 115.495 120.300 0.078 0.000 2.439 124 Y HA -0.239 4.368 4.550 0.096 0.000 0.292 124 Y C 0.832 176.770 175.900 0.064 0.000 1.130 124 Y CA 2.825 60.979 58.100 0.092 0.000 1.254 124 Y CB 0.911 39.448 38.460 0.129 0.000 1.000 124 Y HN -0.644 7.667 8.280 0.130 0.047 0.554 125 V N -10.387 109.632 119.914 0.175 0.000 3.477 125 V HA 0.257 4.434 4.120 0.096 0.000 0.297 125 V C -0.549 175.583 176.094 0.062 0.000 1.433 125 V CA -1.698 60.668 62.300 0.109 0.000 1.052 125 V CB 1.655 33.546 31.823 0.113 0.000 0.895 125 V HN -0.841 7.416 8.190 0.169 0.034 0.438 126 Q N 3.004 122.832 119.800 0.047 0.000 2.269 126 Q HA -0.240 4.117 4.340 0.029 0.000 0.300 126 Q C 0.457 176.468 176.000 0.017 0.000 1.070 126 Q CA 2.028 57.846 55.803 0.025 0.000 0.957 126 Q CB 0.205 28.947 28.738 0.008 0.000 1.131 126 Q HN -0.776 7.525 8.270 0.050 0.000 0.377 127 G N 2.823 111.632 108.800 0.016 0.000 2.155 127 G HA2 -0.289 3.677 3.960 0.011 0.000 0.257 127 G HA3 -0.289 3.675 3.960 0.008 0.000 0.257 127 G C -0.084 174.823 174.900 0.011 0.000 0.983 127 G CA 0.597 45.704 45.100 0.011 0.000 0.676 127 G HN 0.221 8.522 8.290 0.019 0.000 0.528 128 c N -0.990 117.619 118.600 0.015 0.000 2.594 128 c HA 0.086 4.660 4.570 0.006 0.000 0.265 128 c C 0.458 174.555 174.090 0.011 0.000 1.351 128 c CA -0.973 55.363 56.329 0.011 0.000 1.744 128 c CB -0.161 42.356 42.510 0.012 0.000 1.890 128 c HN -0.442 7.744 8.230 0.021 0.056 0.551 129 G N -1.282 107.527 108.800 0.014 0.000 2.182 129 G HA2 -0.264 3.705 3.960 0.014 0.000 0.248 129 G HA3 -0.264 3.702 3.960 0.010 0.000 0.248 129 G C -0.827 174.082 174.900 0.015 0.000 1.042 129 G CA 0.390 45.498 45.100 0.013 0.000 0.775 129 G HN 0.090 8.347 8.290 0.016 0.043 0.501 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.132 4.120 0.020 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 8.204 8.190 0.024 0.000 0.556