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 1wft_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPGA PSTVRISKNV DGIHLSWEPP TSPSGNILEY SAYLAIRTAQ DATA SEQUENCE MQDNPSQLVF MRIYCGLKTS CTVTAGQLAN AHIDYTSRPA IVFRISAKNE DATA SEQUENCE KGYGPATQIR WLQGNSKSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 6.441 122.140 115.700 -0.001 0.000 4.183 2 S HA 0.072 4.541 4.470 -0.001 0.000 0.195 2 S C -0.383 174.215 174.600 -0.003 0.000 1.421 2 S CA -0.061 58.138 58.200 -0.001 0.000 0.920 2 S CB -1.271 61.929 63.200 0.001 0.000 1.525 2 S HN 0.206 8.515 8.310 -0.001 0.000 0.447 3 S N 0.387 116.084 115.700 -0.005 0.000 2.570 3 S HA 0.276 4.741 4.470 -0.009 0.000 0.286 3 S C 0.693 175.288 174.600 -0.009 0.000 1.099 3 S CA -0.711 57.484 58.200 -0.008 0.000 0.913 3 S CB 2.396 65.591 63.200 -0.009 0.000 1.085 3 S HN -0.522 7.730 8.310 -0.005 0.055 0.480 4 G N 5.710 114.503 108.800 -0.012 0.000 5.259 4 G HA2 -0.346 3.605 3.960 -0.014 0.000 0.288 4 G HA3 -0.346 3.608 3.960 -0.010 0.000 0.288 4 G C -0.219 174.674 174.900 -0.012 0.000 1.534 4 G CA 0.568 45.661 45.100 -0.012 0.000 1.031 4 G HN 0.540 8.822 8.290 -0.015 0.000 0.724 5 S N 3.149 118.844 115.700 -0.008 0.000 2.311 5 S HA -0.013 4.452 4.470 -0.008 0.000 0.209 5 S C 0.255 174.851 174.600 -0.006 0.000 1.029 5 S CA 0.031 58.227 58.200 -0.007 0.000 0.968 5 S CB 0.660 63.857 63.200 -0.006 0.000 0.946 5 S HN -0.110 8.195 8.310 -0.007 0.000 0.450 6 S N 2.998 118.695 115.700 -0.005 0.000 3.225 6 S HA -0.139 4.330 4.470 -0.001 0.000 0.378 6 S C -0.248 174.351 174.600 -0.002 0.000 1.190 6 S CA 0.281 58.480 58.200 -0.002 0.000 1.104 6 S CB 0.537 63.736 63.200 -0.001 0.000 0.795 6 S HN 0.075 8.382 8.310 -0.004 0.000 0.517 7 G N 2.704 111.505 108.800 0.001 0.000 2.525 7 G HA2 0.234 4.190 3.960 -0.007 0.000 0.287 7 G HA3 0.234 4.199 3.960 0.007 0.000 0.287 7 G C -2.439 172.468 174.900 0.012 0.000 1.350 7 G CA -2.295 42.807 45.100 0.002 0.000 1.039 7 G HN -0.036 8.256 8.290 0.002 0.000 0.513 8 P HA -0.013 4.427 4.420 0.033 0.000 0.271 8 P C 0.349 177.682 177.300 0.055 0.000 1.220 8 P CA -0.327 62.797 63.100 0.040 0.000 0.768 8 P CB 0.780 32.512 31.700 0.053 0.000 0.848 9 G N 1.400 110.231 108.800 0.052 0.000 2.568 9 G HA2 -0.203 3.777 3.960 0.033 0.000 0.231 9 G HA3 -0.203 3.785 3.960 0.046 0.000 0.231 9 G C -0.700 174.236 174.900 0.059 0.000 1.261 9 G CA -0.540 44.589 45.100 0.047 0.000 0.855 9 G HN 0.034 8.352 8.290 0.048 0.000 0.576 10 A N 2.120 124.962 122.820 0.037 0.000 2.445 10 A HA 0.137 4.473 4.320 0.027 0.000 0.242 10 A C -1.359 176.244 177.584 0.032 0.000 1.075 10 A CA -1.346 50.705 52.037 0.023 0.000 0.777 10 A CB 0.239 19.238 19.000 -0.003 0.000 1.013 10 A HN 0.107 8.273 8.150 0.026 0.000 0.493 11 P HA 0.040 4.500 4.420 0.068 0.000 0.271 11 P C -1.278 176.041 177.300 0.032 0.000 1.218 11 P CA -0.407 62.708 63.100 0.025 0.000 0.780 11 P CB 0.654 32.314 31.700 -0.066 0.000 0.901 12 S N 1.749 117.486 115.700 0.063 0.000 2.677 12 S HA 0.214 4.710 4.470 0.044 0.000 0.304 12 S C -0.850 173.795 174.600 0.075 0.000 1.108 12 S CA -1.077 57.157 58.200 0.057 0.000 0.944 12 S CB 2.623 65.851 63.200 0.047 0.000 1.127 12 S HN -0.287 8.071 8.310 0.080 0.000 0.511 13 T N 0.386 114.977 114.554 0.062 0.000 3.970 13 T HA -0.439 3.942 4.350 0.053 0.000 0.361 13 T C -1.684 173.069 174.700 0.089 0.000 0.758 13 T CA 1.308 63.445 62.100 0.062 0.000 1.940 13 T CB -1.797 67.098 68.868 0.045 0.000 1.821 13 T HN 0.387 8.658 8.240 0.051 0.000 0.818 14 V N 0.383 120.356 119.914 0.098 0.000 2.348 14 V HA 0.178 4.566 4.120 0.192 -0.154 0.270 14 V C -0.317 175.831 176.094 0.089 0.000 1.037 14 V CA -0.122 62.254 62.300 0.125 0.000 0.872 14 V CB 0.794 32.671 31.823 0.089 0.000 1.002 14 V HN -0.170 8.066 8.190 0.077 0.000 0.464 15 R N 7.226 127.772 120.500 0.077 0.000 2.854 15 R HA 0.492 4.880 4.340 0.079 0.000 0.271 15 R C -1.938 174.360 176.300 -0.003 0.000 0.996 15 R CA -1.811 54.323 56.100 0.057 0.000 0.961 15 R CB 3.220 33.553 30.300 0.055 0.000 1.182 15 R HN 0.286 8.609 8.270 0.088 0.000 0.479 16 I N 1.153 121.706 120.570 -0.028 0.000 2.439 16 I HA 0.404 4.569 4.170 -0.237 -0.137 0.285 16 I C -0.857 175.199 176.117 -0.103 0.000 1.021 16 I CA -0.653 60.509 61.300 -0.230 0.000 1.091 16 I CB 2.010 39.611 38.000 -0.665 0.000 1.242 16 I HN 0.336 8.586 8.210 0.067 0.000 0.439 17 S N 7.283 122.935 115.700 -0.079 0.000 2.537 17 S HA 0.345 4.886 4.470 0.119 0.000 0.301 17 S C -1.517 173.091 174.600 0.014 0.000 1.092 17 S CA -1.031 57.184 58.200 0.026 0.000 1.048 17 S CB 2.206 65.411 63.200 0.008 0.000 1.053 17 S HN 0.040 8.293 8.310 -0.094 0.000 0.501 18 K N 3.364 123.835 120.400 0.117 0.000 2.368 18 K HA -0.212 4.180 4.320 0.120 0.000 0.282 18 K C -0.708 175.927 176.600 0.058 0.000 1.035 18 K CA 0.326 56.691 56.287 0.130 0.000 0.973 18 K CB 0.315 32.935 32.500 0.200 0.000 0.957 18 K HN 0.330 8.676 8.250 0.160 0.000 0.474 19 N N 4.480 123.210 118.700 0.050 0.000 2.483 19 N HA 0.100 4.843 4.740 0.006 0.000 0.285 19 N C -0.059 175.473 175.510 0.037 0.000 1.210 19 N CA -1.125 51.946 53.050 0.034 0.000 0.931 19 N CB 1.616 40.136 38.487 0.054 0.000 1.220 19 N HN 0.181 8.594 8.380 0.055 0.000 0.542 20 V N -1.504 118.424 119.914 0.022 0.000 3.306 20 V HA 0.010 4.147 4.120 0.028 0.000 0.264 20 V C -0.661 175.450 176.094 0.028 0.000 1.149 20 V CA 1.691 64.005 62.300 0.023 0.000 1.143 20 V CB 0.113 31.942 31.823 0.010 0.000 0.767 20 V HN 0.339 8.536 8.190 0.012 0.000 0.476 21 D N -3.617 116.802 120.400 0.030 0.000 2.540 21 D HA 0.200 4.858 4.640 0.030 0.000 0.229 21 D C -0.501 175.820 176.300 0.035 0.000 1.250 21 D CA -1.586 52.432 54.000 0.030 0.000 0.817 21 D CB 1.324 42.138 40.800 0.023 0.000 1.060 21 D HN -0.644 7.939 8.370 0.032 -0.193 0.508 22 G N -1.338 107.487 108.800 0.042 0.000 2.374 22 G HA2 0.009 4.010 3.960 0.067 0.000 0.067 22 G HA3 0.009 4.223 3.960 0.034 -0.233 0.067 22 G C -2.638 172.280 174.900 0.031 0.000 1.023 22 G CA -0.035 45.093 45.100 0.046 0.000 1.131 22 G HN -1.027 7.121 8.290 0.045 0.169 0.436 23 I N 0.757 121.312 120.570 -0.025 0.000 2.509 23 I HA 0.267 4.373 4.170 -0.106 0.000 0.293 23 I C -2.346 173.683 176.117 -0.146 0.000 1.020 23 I CA -0.824 60.397 61.300 -0.132 0.000 1.088 23 I CB 4.407 42.242 38.000 -0.275 0.000 1.267 23 I HN 0.195 8.391 8.210 -0.023 0.000 0.430 24 H N 7.258 126.184 119.070 -0.239 0.000 2.690 24 H HA 0.480 5.058 4.556 -0.207 -0.146 0.280 24 H C -1.649 173.517 175.328 -0.271 0.000 1.138 24 H CA -1.647 54.269 56.048 -0.220 0.000 1.241 24 H CB 1.288 30.955 29.762 -0.158 0.000 1.394 24 H HN 0.753 8.983 8.280 -0.082 0.000 0.489 25 L N 9.123 130.087 121.223 -0.431 0.000 2.281 25 L HA 0.239 4.396 4.340 -0.305 0.000 0.285 25 L C -2.213 174.558 176.870 -0.165 0.000 1.074 25 L CA -0.004 54.649 54.840 -0.311 0.000 0.817 25 L CB 2.122 43.949 42.059 -0.387 0.000 1.168 25 L HN 0.470 8.398 8.230 -0.503 0.000 0.434 26 S N 4.773 120.461 115.700 -0.020 0.000 2.548 26 S HA 0.665 5.000 4.470 -0.435 -0.126 0.286 26 S C -1.542 173.134 174.600 0.126 0.000 1.098 26 S CA -1.482 56.653 58.200 -0.108 0.000 0.930 26 S CB 2.898 66.048 63.200 -0.082 0.000 1.070 26 S HN 0.260 8.562 8.310 -0.014 0.000 0.480 27 W N -2.326 118.892 121.300 -0.137 0.000 2.874 27 W HA 0.706 5.523 4.660 -0.095 -0.214 0.403 27 W C -2.239 174.204 176.519 -0.127 0.000 1.144 27 W CA -1.216 56.053 57.345 -0.127 0.000 1.175 27 W CB 1.969 31.337 29.460 -0.153 0.000 1.483 27 W HN 0.111 7.833 8.180 -0.764 0.000 0.591 28 E N -2.313 117.967 120.200 0.133 0.000 2.312 28 E HA 0.554 4.837 4.350 -0.111 0.000 0.267 28 E C -2.162 174.497 176.600 0.098 0.000 0.894 28 E CA -3.377 53.035 56.400 0.019 0.000 0.773 28 E CB 2.245 31.958 29.700 0.022 0.000 1.241 28 E HN -0.105 8.418 8.360 0.272 0.000 0.432 29 P HA 0.136 4.636 4.420 0.134 0.000 0.272 29 P C -1.495 175.883 177.300 0.131 0.000 1.240 29 P CA -1.510 61.674 63.100 0.140 0.000 0.791 29 P CB -0.884 30.947 31.700 0.219 0.000 0.978 30 P HA 0.043 4.516 4.420 0.089 0.000 0.271 30 P C 0.578 177.930 177.300 0.087 0.000 1.218 30 P CA -0.689 62.478 63.100 0.111 0.000 0.780 30 P CB 0.534 32.306 31.700 0.120 0.000 0.901 31 T N 1.704 116.295 114.554 0.062 0.000 2.788 31 T HA -0.223 4.156 4.350 0.048 0.000 0.268 31 T C -0.076 174.651 174.700 0.046 0.000 1.044 31 T CA 1.913 64.042 62.100 0.049 0.000 1.139 31 T CB 0.042 68.932 68.868 0.037 0.000 0.867 31 T HN 0.389 8.663 8.240 0.058 0.000 0.454 32 S N 1.992 117.719 115.700 0.046 0.000 2.565 32 S HA 0.221 4.710 4.470 0.031 0.000 0.276 32 S C -1.166 173.460 174.600 0.043 0.000 1.326 32 S CA -1.607 56.616 58.200 0.038 0.000 1.045 32 S CB 0.374 63.593 63.200 0.033 0.000 0.918 32 S HN -0.205 8.134 8.310 0.048 0.000 0.505 33 P HA -0.012 4.429 4.420 0.037 0.000 0.221 33 P C -0.420 176.893 177.300 0.022 0.000 1.150 33 P CA 0.257 63.375 63.100 0.029 0.000 0.800 33 P CB 0.344 32.055 31.700 0.018 0.000 0.787 34 S N -0.855 114.856 115.700 0.019 0.000 3.420 34 S HA -0.392 4.083 4.470 0.008 0.000 0.367 34 S C 0.463 175.061 174.600 -0.003 0.000 1.063 34 S CA 0.886 59.092 58.200 0.010 0.000 1.073 34 S CB -0.268 62.942 63.200 0.018 0.000 0.905 34 S HN 0.018 8.311 8.310 0.021 0.029 0.485 35 G N -0.375 108.423 108.800 -0.003 0.000 2.595 35 G HA2 -0.444 3.511 3.960 -0.008 0.000 0.297 35 G HA3 -0.444 3.506 3.960 -0.016 0.000 0.297 35 G C -1.323 173.566 174.900 -0.017 0.000 1.181 35 G CA 0.376 45.470 45.100 -0.011 0.000 0.963 35 G HN -0.017 8.244 8.290 0.003 0.031 0.541 36 N N 4.957 123.638 118.700 -0.030 0.000 2.457 36 N HA 0.191 4.911 4.740 -0.034 0.000 0.250 36 N C -0.794 174.678 175.510 -0.065 0.000 0.982 36 N CA -0.854 52.170 53.050 -0.042 0.000 0.941 36 N CB 0.559 39.018 38.487 -0.046 0.000 1.120 36 N HN -0.036 8.324 8.380 -0.033 0.000 0.505 37 I N 3.565 124.094 120.570 -0.068 0.000 2.308 37 I HA -0.100 4.000 4.170 -0.117 0.000 0.293 37 I C -0.228 175.774 176.117 -0.191 0.000 1.078 37 I CA -1.122 60.107 61.300 -0.118 0.000 1.292 37 I CB -1.611 36.341 38.000 -0.080 0.000 1.423 37 I HN 0.264 8.446 8.210 -0.047 0.000 0.493 38 L N 8.038 129.127 121.223 -0.224 0.000 2.479 38 L HA 0.129 4.365 4.340 -0.172 0.000 0.248 38 L C 0.282 176.955 176.870 -0.328 0.000 1.205 38 L CA -0.664 54.040 54.840 -0.227 0.000 0.817 38 L CB 0.175 42.110 42.059 -0.207 0.000 1.162 38 L HN -0.189 7.915 8.230 -0.210 0.000 0.486 39 E N -2.472 117.600 120.200 -0.214 0.000 2.485 39 E HA -0.289 3.953 4.350 -0.180 0.000 0.266 39 E C -0.813 175.693 176.600 -0.157 0.000 1.090 39 E CA 1.410 57.710 56.400 -0.167 0.000 0.987 39 E CB 0.127 29.791 29.700 -0.059 0.000 0.974 39 E HN -0.062 8.207 8.360 -0.152 0.000 0.455 40 Y N -0.922 119.481 120.300 0.171 0.000 2.458 40 Y HA 0.081 4.814 4.550 0.306 0.000 0.322 40 Y C -0.367 175.632 175.900 0.166 0.000 1.259 40 Y CA 0.292 58.556 58.100 0.273 0.000 1.302 40 Y CB 2.187 40.923 38.460 0.460 0.000 1.314 40 Y HN -0.364 8.033 8.280 0.194 0.000 0.509 41 S N -1.412 114.502 115.700 0.357 0.000 2.546 41 S HA 0.474 4.996 4.470 -0.154 -0.144 0.272 41 S C -2.390 172.197 174.600 -0.021 0.000 1.140 41 S CA -0.934 57.275 58.200 0.015 0.000 0.920 41 S CB 2.190 65.329 63.200 -0.102 0.000 1.083 41 S HN -0.256 8.337 8.310 0.472 0.000 0.476 42 A N 6.020 128.781 122.820 -0.099 0.000 2.331 42 A HA 0.643 5.069 4.320 -0.014 -0.115 0.320 42 A C -2.001 175.505 177.584 -0.131 0.000 1.138 42 A CA -1.721 50.291 52.037 -0.042 0.000 0.790 42 A CB 2.805 21.829 19.000 0.040 0.000 1.206 42 A HN -0.010 8.065 8.150 -0.125 0.000 0.470 43 Y N 1.132 121.446 120.300 0.024 0.000 2.528 43 Y HA 0.359 5.111 4.550 0.104 -0.140 0.335 43 Y C -1.595 174.478 175.900 0.289 0.000 1.093 43 Y CA -1.784 56.390 58.100 0.122 0.000 1.134 43 Y CB 3.482 41.995 38.460 0.087 0.000 1.253 43 Y HN 0.472 9.000 8.280 0.413 0.000 0.478 44 L N -0.058 121.413 121.223 0.413 0.000 2.438 44 L HA 0.436 4.994 4.340 0.363 0.000 0.270 44 L C -1.594 175.278 176.870 0.003 0.000 0.972 44 L CA -1.288 53.714 54.840 0.271 0.000 0.831 44 L CB 4.495 46.676 42.059 0.203 0.000 1.273 44 L HN -0.110 8.387 8.230 0.342 -0.062 0.405 45 A N 6.594 129.176 122.820 -0.396 0.000 2.565 45 A HA 0.063 3.863 4.320 -1.008 -0.085 0.237 45 A C -1.040 176.356 177.584 -0.315 0.000 1.053 45 A CA 0.853 52.428 52.037 -0.771 0.000 0.755 45 A CB 0.073 18.482 19.000 -0.985 0.000 0.980 45 A HN 0.409 8.375 8.150 -0.306 0.000 0.506 46 I N -4.206 116.212 120.570 -0.253 0.000 3.264 46 I HA 1.127 5.488 4.170 -0.089 -0.244 0.315 46 I C -1.019 175.023 176.117 -0.125 0.000 1.154 46 I CA -2.214 59.012 61.300 -0.124 0.000 0.962 46 I CB 4.355 42.317 38.000 -0.064 0.000 1.265 46 I HN 0.528 8.442 8.210 -0.319 0.105 0.463 47 R N -0.344 120.115 120.500 -0.068 0.000 2.510 47 R HA 0.489 4.773 4.340 -0.094 0.000 0.287 47 R C -0.180 176.101 176.300 -0.031 0.000 1.084 47 R CA -0.809 55.252 56.100 -0.065 0.000 0.934 47 R CB 1.586 31.857 30.300 -0.048 0.000 1.201 47 R HN 0.305 8.551 8.270 -0.041 0.000 0.431 48 T N 3.121 117.656 114.554 -0.032 0.000 2.851 48 T HA -0.070 4.274 4.350 -0.011 0.000 0.262 48 T C 0.294 174.988 174.700 -0.010 0.000 1.043 48 T CA 1.369 63.459 62.100 -0.017 0.000 1.140 48 T CB 0.687 69.545 68.868 -0.016 0.000 0.872 48 T HN 0.207 8.421 8.240 -0.044 0.000 0.446 49 A N -0.564 122.248 122.820 -0.013 0.000 2.583 49 A HA 0.157 4.478 4.320 0.001 0.000 0.289 49 A C -2.319 175.261 177.584 -0.005 0.000 1.151 49 A CA -0.722 51.312 52.037 -0.005 0.000 0.695 49 A CB 1.304 20.301 19.000 -0.005 0.000 1.290 49 A HN -0.666 7.470 8.150 -0.023 0.000 0.419 50 Q N 0.613 120.415 119.800 0.003 0.000 2.264 50 Q HA -0.084 4.267 4.340 0.018 0.000 0.296 50 Q C 0.059 176.058 176.000 -0.003 0.000 1.103 50 Q CA 0.589 56.397 55.803 0.008 0.000 0.967 50 Q CB 0.233 28.978 28.738 0.012 0.000 1.090 50 Q HN -0.076 8.197 8.270 0.005 0.000 0.379 51 M N 2.875 122.470 119.600 -0.008 0.000 2.247 51 M HA -0.108 4.352 4.480 -0.034 0.000 0.318 51 M C -0.544 175.750 176.300 -0.011 0.000 1.054 51 M CA 1.562 56.848 55.300 -0.024 0.000 1.117 51 M CB 0.643 33.218 32.600 -0.041 0.000 1.515 51 M HN -0.014 8.276 8.290 0.000 0.000 0.442 52 Q N 1.760 121.551 119.800 -0.015 0.000 2.387 52 Q HA -0.001 4.337 4.340 -0.004 0.000 0.208 52 Q C -0.329 175.667 176.000 -0.007 0.000 0.935 52 Q CA 0.680 56.478 55.803 -0.008 0.000 0.891 52 Q CB 0.530 29.262 28.738 -0.009 0.000 1.007 52 Q HN 0.190 8.446 8.270 -0.022 0.000 0.548 53 D N -0.565 119.828 120.400 -0.012 0.000 2.348 53 D HA 0.026 4.663 4.640 -0.004 0.000 0.249 53 D C -0.732 175.564 176.300 -0.007 0.000 1.110 53 D CA -0.795 53.200 54.000 -0.009 0.000 0.967 53 D CB 0.421 41.214 40.800 -0.011 0.000 1.139 53 D HN -0.269 8.090 8.370 -0.017 0.000 0.466 54 N N -1.736 116.963 118.700 -0.001 0.000 2.232 54 N HA -0.143 4.603 4.740 0.011 0.000 0.251 54 N C -1.257 174.253 175.510 0.001 0.000 1.242 54 N CA -0.361 52.692 53.050 0.005 0.000 0.837 54 N CB -0.547 37.944 38.487 0.008 0.000 1.079 54 N HN 0.100 8.479 8.380 -0.000 0.000 0.461 55 P HA 0.085 4.488 4.420 -0.028 0.000 0.264 55 P C -1.239 176.069 177.300 0.014 0.000 1.537 55 P CA 0.200 63.308 63.100 0.013 0.000 1.189 55 P CB -1.256 30.488 31.700 0.074 0.000 1.687 56 S N 2.185 117.879 115.700 -0.010 0.000 3.429 56 S HA 0.056 4.537 4.470 0.019 0.000 0.237 56 S C 0.417 175.015 174.600 -0.003 0.000 1.037 56 S CA 0.037 58.239 58.200 0.003 0.000 0.806 56 S CB 1.463 64.666 63.200 0.004 0.000 0.882 56 S HN -0.113 8.179 8.310 -0.029 0.000 0.556 57 Q N 2.138 121.926 119.800 -0.021 0.000 2.299 57 Q HA 0.070 4.422 4.340 0.019 0.000 0.246 57 Q C -1.762 174.199 176.000 -0.065 0.000 0.935 57 Q CA 0.168 55.962 55.803 -0.015 0.000 0.887 57 Q CB 1.057 29.786 28.738 -0.014 0.000 1.223 57 Q HN 0.149 8.403 8.270 -0.027 0.000 0.439 58 L N -1.056 120.154 121.223 -0.022 0.000 2.327 58 L HA 0.285 4.467 4.340 -0.263 0.000 0.258 58 L C -0.542 176.271 176.870 -0.095 0.000 1.024 58 L CA -0.942 53.801 54.840 -0.161 0.000 0.825 58 L CB 2.288 44.186 42.059 -0.269 0.000 1.386 58 L HN 0.036 8.310 8.230 0.074 0.000 0.417 59 V N 1.480 121.245 119.914 -0.248 0.000 2.304 59 V HA 0.222 4.377 4.120 0.059 0.000 0.278 59 V C -1.431 174.562 176.094 -0.168 0.000 1.018 59 V CA -0.688 61.554 62.300 -0.097 0.000 0.814 59 V CB 1.089 32.867 31.823 -0.075 0.000 1.021 59 V HN 0.601 8.568 8.190 -0.370 0.000 0.440 60 F N 7.718 127.663 119.950 -0.008 0.000 2.411 60 F HA 0.134 4.852 4.527 0.056 -0.157 0.350 60 F C -0.081 175.807 175.800 0.145 0.000 1.114 60 F CA -0.812 57.221 58.000 0.055 0.000 1.135 60 F CB 1.046 40.065 39.000 0.032 0.000 1.120 60 F HN 0.389 9.005 8.300 0.526 0.000 0.495 61 M N 2.406 122.180 119.600 0.289 0.000 2.311 61 M HA 0.349 5.004 4.480 0.293 0.000 0.325 61 M C -0.637 175.747 176.300 0.140 0.000 1.061 61 M CA -1.565 53.872 55.300 0.229 0.000 0.957 61 M CB 2.993 35.651 32.600 0.098 0.000 1.646 61 M HN 0.328 8.644 8.290 0.208 0.098 0.434 62 R N 6.945 127.416 120.500 -0.048 0.000 2.504 62 R HA -0.239 3.689 4.340 -0.943 -0.154 0.291 62 R C -0.204 175.985 176.300 -0.184 0.000 0.974 62 R CA 1.759 57.570 56.100 -0.482 0.000 1.077 62 R CB -0.441 29.541 30.300 -0.530 0.000 0.926 62 R HN 0.618 8.944 8.270 0.093 0.000 0.407 63 I N -0.442 120.046 120.570 -0.137 0.000 4.124 63 I HA 0.120 4.290 4.170 -0.001 0.000 0.311 63 I C -1.455 174.698 176.117 0.059 0.000 1.259 63 I CA -0.152 61.148 61.300 -0.000 0.000 1.315 63 I CB 1.719 39.763 38.000 0.072 0.000 1.223 63 I HN 0.448 8.530 8.210 -0.214 0.000 0.441 64 Y N 2.517 122.757 120.300 -0.099 0.000 2.361 64 Y HA 0.328 4.859 4.550 -0.032 0.000 0.337 64 Y C -2.788 173.084 175.900 -0.046 0.000 0.965 64 Y CA -1.006 57.067 58.100 -0.045 0.000 1.091 64 Y CB 2.506 40.968 38.460 0.004 0.000 1.182 64 Y HN -0.723 7.551 8.280 -0.011 0.000 0.450 65 C N 8.965 127.933 119.300 -0.553 0.000 2.291 65 C HA 0.347 4.450 4.460 -0.595 0.000 0.322 65 C C -1.257 173.379 174.990 -0.590 0.000 1.205 65 C CA -1.519 57.166 59.018 -0.555 0.000 1.495 65 C CB -0.003 27.600 27.740 -0.229 0.000 2.127 65 C HN 0.598 8.706 8.230 -0.204 0.000 0.452 66 G N 5.801 114.168 108.800 -0.722 0.000 2.427 66 G HA2 0.196 4.094 3.960 -0.103 0.000 0.306 66 G HA3 0.196 4.121 3.960 -0.058 0.000 0.306 66 G C -2.947 171.960 174.900 0.012 0.000 1.280 66 G CA 0.544 45.506 45.100 -0.231 0.000 0.837 66 G HN -0.248 7.560 8.290 -0.803 0.000 0.482 67 L N -5.814 115.517 121.223 0.179 0.000 2.609 67 L HA 0.348 4.931 4.340 0.262 -0.085 0.230 67 L C -0.255 176.822 176.870 0.345 0.000 1.064 67 L CA 0.078 55.061 54.840 0.238 0.000 0.873 67 L CB 0.729 42.852 42.059 0.106 0.000 1.139 67 L HN 0.024 8.358 8.230 0.173 0.000 0.490 68 K N 0.693 121.256 120.400 0.273 0.000 2.559 68 K HA -0.149 4.193 4.320 0.036 0.000 0.279 68 K C 0.362 176.916 176.600 -0.076 0.000 0.967 68 K CA 0.752 57.093 56.287 0.090 0.000 1.000 68 K CB 0.577 33.090 32.500 0.021 0.000 0.890 68 K HN -0.524 7.896 8.250 0.283 0.000 0.501 69 T N 0.933 115.265 114.554 -0.371 0.000 3.332 69 T HA 0.065 3.625 4.350 -1.318 0.000 0.246 69 T C -1.731 172.176 174.700 -1.321 0.000 0.943 69 T CA -0.333 61.169 62.100 -0.998 0.000 0.922 69 T CB -1.272 67.161 68.868 -0.725 0.000 1.086 69 T HN 0.174 8.261 8.240 -0.256 0.000 0.590 70 S N -0.145 114.914 115.700 -1.068 0.000 2.586 70 S HA 0.619 4.715 4.470 -0.983 -0.216 0.296 70 S C -1.654 172.465 174.600 -0.802 0.000 1.120 70 S CA -0.464 57.218 58.200 -0.864 0.000 0.927 70 S CB 2.137 65.063 63.200 -0.456 0.000 1.114 70 S HN -0.511 7.213 8.310 -0.801 0.105 0.453 71 C N 1.350 120.183 119.300 -0.777 0.000 2.913 71 C HA 0.565 4.557 4.460 -0.780 0.000 0.322 71 C C -1.813 172.800 174.990 -0.629 0.000 1.292 71 C CA -2.151 56.406 59.018 -0.768 0.000 1.649 71 C CB 3.667 30.885 27.740 -0.871 0.000 2.139 71 C HN 0.963 8.720 8.230 -0.616 0.104 0.475 72 T N 2.120 116.430 114.554 -0.407 0.000 2.841 72 T HA 0.787 5.163 4.350 -0.311 -0.213 0.283 72 T C -0.356 174.262 174.700 -0.138 0.000 1.000 72 T CA -0.508 61.438 62.100 -0.257 0.000 0.977 72 T CB 1.844 70.632 68.868 -0.133 0.000 0.979 72 T HN -0.168 7.860 8.240 -0.354 0.000 0.446 73 V N 8.128 127.980 119.914 -0.102 0.000 2.357 73 V HA 0.246 4.364 4.120 -0.003 0.000 0.284 73 V C -0.705 175.397 176.094 0.014 0.000 1.018 73 V CA -1.287 61.002 62.300 -0.019 0.000 0.841 73 V CB 1.459 33.299 31.823 0.028 0.000 0.991 73 V HN 1.089 9.089 8.190 -0.131 0.112 0.437 74 T N 4.487 119.057 114.554 0.026 0.000 2.868 74 T HA 0.308 4.879 4.350 0.031 -0.203 0.292 74 T C 1.083 175.813 174.700 0.050 0.000 1.028 74 T CA -1.837 60.283 62.100 0.034 0.000 1.059 74 T CB 1.117 70.003 68.868 0.029 0.000 0.991 74 T HN 0.176 8.431 8.240 0.026 0.000 0.531 75 A N 4.539 127.390 122.820 0.051 0.000 1.859 75 A HA -0.408 3.956 4.320 0.072 0.000 0.218 75 A C 1.599 179.215 177.584 0.052 0.000 1.209 75 A CA 3.872 55.944 52.037 0.058 0.000 0.639 75 A CB -0.589 18.443 19.000 0.053 0.000 0.835 75 A HN 0.356 8.533 8.150 0.046 0.000 0.450 76 G N -3.698 105.127 108.800 0.042 0.000 2.596 76 G HA2 -0.414 3.567 3.960 0.034 0.000 0.223 76 G HA3 -0.414 3.565 3.960 0.032 0.000 0.223 76 G C 1.048 175.971 174.900 0.039 0.000 1.120 76 G CA 2.411 47.533 45.100 0.036 0.000 0.752 76 G HN 0.233 8.546 8.290 0.039 0.000 0.596 77 Q N 0.087 119.914 119.800 0.045 0.000 2.083 77 Q HA -0.099 4.266 4.340 0.042 0.000 0.198 77 Q C 2.654 178.688 176.000 0.057 0.000 0.969 77 Q CA 1.701 57.535 55.803 0.051 0.000 0.838 77 Q CB -0.125 28.649 28.738 0.060 0.000 0.900 77 Q HN -0.416 7.759 8.270 0.046 0.122 0.436 78 L N 0.319 121.583 121.223 0.069 0.000 2.127 78 L HA -0.444 3.942 4.340 0.078 0.000 0.211 78 L C 2.322 179.219 176.870 0.045 0.000 1.089 78 L CA 2.818 57.701 54.840 0.073 0.000 0.757 78 L CB -0.644 41.474 42.059 0.100 0.000 0.899 78 L HN 0.087 8.268 8.230 0.071 0.091 0.434 79 A N -3.399 119.447 122.820 0.043 0.000 2.186 79 A HA -0.264 4.078 4.320 0.037 0.000 0.219 79 A C 0.524 178.122 177.584 0.024 0.000 1.159 79 A CA 2.248 54.306 52.037 0.034 0.000 0.680 79 A CB -0.479 18.541 19.000 0.034 0.000 0.787 79 A HN -0.173 7.987 8.150 0.047 0.019 0.467 80 N N -3.695 115.017 118.700 0.019 0.000 2.388 80 N HA -0.020 4.726 4.740 0.010 0.000 0.176 80 N C -0.491 175.013 175.510 -0.011 0.000 1.062 80 N CA -0.055 52.999 53.050 0.008 0.000 0.895 80 N CB 0.896 39.389 38.487 0.010 0.000 1.018 80 N HN -0.287 7.902 8.380 0.026 0.207 0.456 81 A N 0.552 123.358 122.820 -0.023 0.000 2.520 81 A HA 0.130 4.658 4.320 -0.101 -0.269 0.245 81 A C -0.608 176.934 177.584 -0.069 0.000 1.072 81 A CA 0.060 52.050 52.037 -0.078 0.000 0.761 81 A CB 0.362 19.293 19.000 -0.115 0.000 1.004 81 A HN -0.458 7.552 8.150 -0.004 0.138 0.499 82 H N 5.670 124.623 119.070 -0.196 0.000 2.690 82 H HA 0.150 4.623 4.556 -0.138 0.000 0.289 82 H C -0.587 174.600 175.328 -0.234 0.000 1.089 82 H CA -0.671 55.266 56.048 -0.186 0.000 1.299 82 H CB 0.068 29.717 29.762 -0.189 0.000 1.405 82 H HN -0.155 8.087 8.280 -0.062 0.000 0.463 83 I N 8.145 128.312 120.570 -0.672 0.000 2.474 83 I HA -0.075 3.888 4.170 -0.536 -0.115 0.287 83 I C -0.797 174.698 176.117 -1.036 0.000 1.048 83 I CA -0.292 60.555 61.300 -0.755 0.000 1.383 83 I CB 0.927 38.486 38.000 -0.735 0.000 1.412 83 I HN -0.023 7.890 8.210 -0.495 0.000 0.531 84 D N 6.320 126.315 120.400 -0.675 0.000 2.352 84 D HA -0.053 4.329 4.640 -0.430 0.000 0.245 84 D C -0.797 175.281 176.300 -0.369 0.000 1.224 84 D CA -0.010 53.734 54.000 -0.427 0.000 0.879 84 D CB 0.705 41.407 40.800 -0.163 0.000 1.057 84 D HN 0.041 8.120 8.370 -0.485 0.000 0.491 85 Y N 5.709 125.942 120.300 -0.113 0.000 2.718 85 Y HA 0.146 4.654 4.550 -0.071 0.000 0.322 85 Y C 0.105 175.983 175.900 -0.037 0.000 1.122 85 Y CA -0.975 57.083 58.100 -0.070 0.000 1.348 85 Y CB -1.344 37.076 38.460 -0.067 0.000 1.174 85 Y HN 0.395 8.590 8.280 -0.143 0.000 0.523 86 T N 0.556 115.156 114.554 0.075 0.000 2.755 86 T HA -0.133 4.257 4.350 0.067 0.000 0.251 86 T C 1.056 175.783 174.700 0.045 0.000 1.044 86 T CA 2.718 64.852 62.100 0.057 0.000 1.154 86 T CB 0.447 69.338 68.868 0.038 0.000 0.866 86 T HN -0.432 8.034 8.240 0.017 -0.216 0.416 87 S N -0.110 115.608 115.700 0.030 0.000 2.691 87 S HA 0.122 4.606 4.470 0.024 0.000 0.241 87 S C -0.706 173.907 174.600 0.022 0.000 1.077 87 S CA 1.127 59.341 58.200 0.022 0.000 0.900 87 S CB 1.712 64.920 63.200 0.014 0.000 0.805 87 S HN -0.454 8.044 8.310 0.019 -0.177 0.529 88 R N 0.342 120.848 120.500 0.010 0.000 2.564 88 R HA 0.400 4.752 4.340 0.020 0.000 0.284 88 R C -2.721 173.562 176.300 -0.029 0.000 1.031 88 R CA -2.367 53.733 56.100 0.001 0.000 0.904 88 R CB 2.847 33.139 30.300 -0.014 0.000 1.199 88 R HN -0.355 7.914 8.270 -0.001 0.000 0.443 89 P HA 0.086 4.495 4.420 -0.268 -0.149 0.267 89 P C -1.941 175.278 177.300 -0.134 0.000 1.328 89 P CA -0.345 62.700 63.100 -0.091 0.000 0.990 89 P CB -0.307 31.460 31.700 0.112 0.000 1.168 90 A N 2.936 125.657 122.820 -0.166 0.000 2.498 90 A HA 0.661 5.032 4.320 -0.098 -0.110 0.298 90 A C -1.954 175.572 177.584 -0.096 0.000 1.075 90 A CA -1.878 50.101 52.037 -0.097 0.000 0.714 90 A CB 3.694 22.671 19.000 -0.039 0.000 1.299 90 A HN -0.478 7.543 8.150 -0.214 0.000 0.407 91 I N 0.297 120.878 120.570 0.018 0.000 2.371 91 I HA 0.037 4.085 4.170 -0.203 0.000 0.290 91 I C -0.996 175.033 176.117 -0.147 0.000 1.028 91 I CA -0.190 61.048 61.300 -0.104 0.000 1.345 91 I CB 1.234 39.199 38.000 -0.057 0.000 1.407 91 I HN -0.202 8.100 8.210 0.155 0.000 0.501 92 V N 7.724 127.500 119.914 -0.230 0.000 2.364 92 V HA 0.491 4.907 4.120 0.038 -0.273 0.272 92 V C -1.063 174.960 176.094 -0.119 0.000 1.036 92 V CA -0.425 61.837 62.300 -0.063 0.000 0.880 92 V CB 0.452 32.319 31.823 0.073 0.000 0.991 92 V HN 0.450 8.481 8.190 -0.264 0.000 0.460 93 F N 7.963 128.019 119.950 0.176 0.000 2.492 93 F HA 0.348 5.005 4.527 0.217 0.000 0.327 93 F C -1.101 174.739 175.800 0.066 0.000 1.079 93 F CA -1.237 56.848 58.000 0.142 0.000 0.967 93 F CB 4.027 43.047 39.000 0.033 0.000 1.169 93 F HN -0.273 8.173 8.300 0.243 0.000 0.472 94 R N 1.336 121.984 120.500 0.247 0.000 2.599 94 R HA 0.870 5.350 4.340 -0.137 -0.223 0.295 94 R C -1.884 174.371 176.300 -0.074 0.000 0.963 94 R CA -1.689 54.361 56.100 -0.083 0.000 0.883 94 R CB 3.905 33.908 30.300 -0.494 0.000 1.171 94 R HN -0.087 8.434 8.270 0.419 0.000 0.450 95 I N 3.582 124.036 120.570 -0.193 0.000 2.802 95 I HA 0.566 4.630 4.170 -0.178 0.000 0.298 95 I C -1.995 174.006 176.117 -0.193 0.000 1.176 95 I CA -0.737 60.399 61.300 -0.272 0.000 1.025 95 I CB 4.308 41.937 38.000 -0.619 0.000 1.243 95 I HN -0.162 7.925 8.210 -0.204 0.000 0.424 96 S N 2.154 117.809 115.700 -0.074 0.000 2.672 96 S HA 0.443 4.935 4.470 0.036 0.000 0.271 96 S C -2.393 172.431 174.600 0.373 0.000 1.171 96 S CA -1.333 56.918 58.200 0.085 0.000 0.817 96 S CB 2.794 66.022 63.200 0.047 0.000 1.150 96 S HN -0.228 8.056 8.310 -0.043 0.000 0.478 97 A N -0.381 122.694 122.820 0.426 0.000 2.356 97 A HA 0.321 4.981 4.320 0.567 0.000 0.310 97 A C -2.180 175.485 177.584 0.134 0.000 1.075 97 A CA -1.531 50.759 52.037 0.422 0.000 0.746 97 A CB 2.545 21.778 19.000 0.389 0.000 1.221 97 A HN 0.378 8.707 8.150 0.299 0.000 0.443 98 K N 3.576 123.824 120.400 -0.252 0.000 2.249 98 K HA 0.337 4.300 4.320 -0.923 -0.197 0.280 98 K C 0.366 176.759 176.600 -0.345 0.000 1.033 98 K CA -0.629 55.209 56.287 -0.749 0.000 0.946 98 K CB 1.415 33.252 32.500 -1.106 0.000 1.005 98 K HN 0.002 8.178 8.250 -0.123 0.000 0.469 99 N N 5.319 123.858 118.700 -0.268 0.000 2.414 99 N HA 0.102 4.761 4.740 -0.134 0.000 0.189 99 N C 0.806 176.229 175.510 -0.145 0.000 1.039 99 N CA 1.318 54.276 53.050 -0.154 0.000 0.889 99 N CB 1.016 39.446 38.487 -0.095 0.000 1.085 99 N HN 0.567 8.765 8.380 -0.305 0.000 0.442 100 E N -1.028 119.085 120.200 -0.145 0.000 3.596 100 E HA 0.021 4.308 4.350 -0.105 0.000 0.188 100 E C -1.017 175.513 176.600 -0.116 0.000 1.232 100 E CA 0.878 57.212 56.400 -0.110 0.000 1.460 100 E CB 1.841 31.498 29.700 -0.071 0.000 1.513 100 E HN -0.462 7.804 8.360 -0.157 0.000 0.530 101 K N -4.418 115.920 120.400 -0.102 0.000 2.450 101 K HA 0.183 4.458 4.320 -0.075 0.000 0.206 101 K C -0.683 175.876 176.600 -0.068 0.000 1.148 101 K CA 0.248 56.491 56.287 -0.073 0.000 1.014 101 K CB 1.679 34.159 32.500 -0.034 0.000 0.966 101 K HN 0.114 8.308 8.250 -0.093 0.000 0.566 102 G N -1.710 107.023 108.800 -0.112 0.000 2.866 102 G HA2 0.335 4.345 3.960 0.083 0.000 0.289 102 G HA3 0.335 4.312 3.960 0.028 0.000 0.289 102 G C -2.939 171.853 174.900 -0.179 0.000 1.396 102 G CA -0.894 44.184 45.100 -0.037 0.000 0.848 102 G HN -0.846 7.364 8.290 -0.133 0.000 0.515 103 Y N -2.662 117.631 120.300 -0.012 0.000 2.602 103 Y HA 0.643 5.369 4.550 0.005 -0.173 0.330 103 Y C 0.513 176.396 175.900 -0.028 0.000 1.114 103 Y CA -0.897 57.197 58.100 -0.010 0.000 1.182 103 Y CB 2.786 41.242 38.460 -0.006 0.000 1.305 103 Y HN 0.079 8.582 8.280 0.372 0.000 0.502 104 G N -0.046 108.838 108.800 0.140 0.000 2.582 104 G HA2 0.207 4.190 3.960 0.038 0.000 0.232 104 G HA3 0.207 4.358 3.960 0.053 -0.159 0.232 104 G C -2.224 172.692 174.900 0.027 0.000 1.458 104 G CA -1.102 44.035 45.100 0.061 0.000 1.062 104 G HN -0.073 8.325 8.290 0.181 0.000 0.566 105 P HA -0.055 4.334 4.420 -0.052 0.000 0.271 105 P C -1.231 176.032 177.300 -0.061 0.000 1.233 105 P CA 0.037 63.116 63.100 -0.035 0.000 0.764 105 P CB 0.169 31.854 31.700 -0.025 0.000 0.825 106 A N 5.843 128.590 122.820 -0.121 0.000 2.340 106 A HA 0.343 4.770 4.320 -0.148 -0.195 0.268 106 A C -0.037 177.457 177.584 -0.150 0.000 1.100 106 A CA -0.863 51.069 52.037 -0.174 0.000 0.803 106 A CB 1.500 20.317 19.000 -0.304 0.000 1.043 106 A HN 0.131 8.200 8.150 -0.135 0.000 0.488 107 T N 2.953 117.422 114.554 -0.142 0.000 2.795 107 T HA 0.112 4.415 4.350 -0.079 0.000 0.282 107 T C -1.324 173.321 174.700 -0.092 0.000 0.980 107 T CA -0.203 61.839 62.100 -0.097 0.000 1.012 107 T CB 1.364 70.189 68.868 -0.072 0.000 0.936 107 T HN -0.130 8.014 8.240 -0.160 0.000 0.457 108 Q N 7.772 127.538 119.800 -0.055 0.000 2.360 108 Q HA 0.321 4.795 4.340 -0.018 -0.144 0.254 108 Q C -1.174 174.852 176.000 0.043 0.000 0.975 108 Q CA -0.866 54.931 55.803 -0.011 0.000 0.912 108 Q CB 1.020 29.755 28.738 -0.004 0.000 1.212 108 Q HN 0.372 8.614 8.270 -0.047 0.000 0.452 109 I N 6.568 127.194 120.570 0.092 0.000 2.562 109 I HA 0.316 4.546 4.170 0.100 0.000 0.301 109 I C -2.286 173.932 176.117 0.168 0.000 1.003 109 I CA -1.739 59.639 61.300 0.130 0.000 1.127 109 I CB 2.916 41.009 38.000 0.155 0.000 1.304 109 I HN 0.063 8.341 8.210 0.113 0.000 0.446 110 R N 6.158 126.758 120.500 0.165 0.000 2.409 110 R HA 0.268 4.857 4.340 0.153 -0.156 0.313 110 R C -1.322 175.130 176.300 0.253 0.000 0.953 110 R CA -1.065 55.133 56.100 0.163 0.000 0.849 110 R CB 1.568 31.920 30.300 0.087 0.000 1.171 110 R HN 0.261 8.620 8.270 0.149 0.000 0.458 111 W N 7.202 128.551 121.300 0.081 0.000 2.291 111 W HA 0.126 4.842 4.660 0.094 0.000 0.312 111 W C -1.912 174.637 176.519 0.049 0.000 1.061 111 W CA -1.452 55.952 57.345 0.098 0.000 1.296 111 W CB 0.852 30.425 29.460 0.189 0.000 1.223 111 W HN 0.436 8.832 8.180 0.360 0.000 0.421 112 L N 8.536 129.579 121.223 -0.301 0.000 2.315 112 L HA -0.006 4.181 4.340 -0.255 0.000 0.283 112 L C 0.430 176.881 176.870 -0.698 0.000 1.089 112 L CA -0.218 54.403 54.840 -0.366 0.000 0.833 112 L CB -0.102 41.839 42.059 -0.198 0.000 1.170 112 L HN 0.461 8.585 8.230 -0.176 0.000 0.442 113 Q N 4.209 123.641 119.800 -0.614 0.000 2.028 113 Q HA -0.401 3.323 4.340 -1.027 0.000 0.213 113 Q C 0.443 176.153 176.000 -0.483 0.000 1.017 113 Q CA 2.241 57.662 55.803 -0.637 0.000 0.875 113 Q CB 0.376 28.936 28.738 -0.297 0.000 0.962 113 Q HN 0.433 8.458 8.270 -0.409 0.000 0.413 114 G N -3.817 104.812 108.800 -0.285 0.000 2.462 114 G HA2 -0.216 3.651 3.960 -0.155 0.000 0.685 114 G HA3 -0.216 3.635 3.960 -0.182 0.000 0.685 114 G C -1.579 173.256 174.900 -0.108 0.000 1.295 114 G CA -0.517 44.475 45.100 -0.180 0.000 0.941 114 G HN -0.261 7.884 8.290 -0.243 0.000 0.554 115 N N -0.560 118.097 118.700 -0.071 0.000 2.557 115 N HA -0.025 4.687 4.740 -0.047 0.000 0.217 115 N C 0.424 175.916 175.510 -0.031 0.000 1.062 115 N CA -0.009 53.013 53.050 -0.045 0.000 0.863 115 N CB 0.557 39.023 38.487 -0.035 0.000 1.390 115 N HN 0.279 8.619 8.380 -0.066 0.000 0.445 116 S N 0.848 116.533 115.700 -0.025 0.000 2.672 116 S HA 0.111 4.575 4.470 -0.010 0.000 0.276 116 S C -1.532 173.065 174.600 -0.005 0.000 1.207 116 S CA -0.161 58.032 58.200 -0.012 0.000 1.002 116 S CB 0.691 63.888 63.200 -0.006 0.000 0.998 116 S HN -0.443 7.849 8.310 -0.030 0.000 0.542 117 K N 2.014 122.417 120.400 0.004 0.000 2.502 117 K HA 0.233 4.566 4.320 0.022 0.000 0.257 117 K C 0.499 177.110 176.600 0.018 0.000 0.938 117 K CA -0.442 55.854 56.287 0.016 0.000 0.819 117 K CB 1.850 34.360 32.500 0.017 0.000 1.333 117 K HN 0.084 8.336 8.250 0.004 0.000 0.434 118 S N 1.733 117.449 115.700 0.026 0.000 2.355 118 S HA -0.108 4.372 4.470 0.017 0.000 0.222 118 S C 0.165 174.775 174.600 0.017 0.000 1.031 118 S CA 1.451 59.664 58.200 0.021 0.000 0.993 118 S CB 0.176 63.391 63.200 0.025 0.000 0.859 118 S HN 0.372 8.703 8.310 0.035 0.000 0.453 119 G N -1.170 107.642 108.800 0.021 0.000 2.427 119 G HA2 0.181 4.149 3.960 0.014 0.000 0.306 119 G HA3 0.181 4.149 3.960 0.014 0.000 0.306 119 G C -3.278 171.635 174.900 0.021 0.000 1.280 119 G CA -0.463 44.647 45.100 0.017 0.000 0.837 119 G HN -0.634 7.672 8.290 0.027 0.000 0.482 120 P HA 0.428 4.861 4.420 0.021 0.000 0.272 120 P C -1.347 175.967 177.300 0.022 0.000 1.223 120 P CA 0.005 63.116 63.100 0.019 0.000 0.784 120 P CB 0.990 32.699 31.700 0.015 0.000 0.923 121 S N 0.031 115.747 115.700 0.026 0.000 2.618 121 S HA 0.334 4.819 4.470 0.025 0.000 0.277 121 S C -1.411 173.205 174.600 0.028 0.000 1.138 121 S CA -0.516 57.701 58.200 0.029 0.000 0.844 121 S CB 2.649 65.874 63.200 0.041 0.000 1.127 121 S HN -0.063 8.263 8.310 0.026 0.000 0.474 122 S N 2.917 118.632 115.700 0.026 0.000 2.480 122 S HA 0.210 4.693 4.470 0.022 0.000 0.286 122 S C 0.392 175.010 174.600 0.029 0.000 1.180 122 S CA -0.409 57.806 58.200 0.024 0.000 1.075 122 S CB 1.001 64.213 63.200 0.019 0.000 0.996 122 S HN 0.368 8.694 8.310 0.026 0.000 0.487 123 G N 0.000 108.817 108.800 0.029 0.000 5.446 123 G HA2 0.000 nan 3.960 nan 0.000 0.244 123 G HA3 0.000 3.979 3.960 0.032 0.000 0.244 123 G CA 0.000 45.120 45.100 0.033 0.000 0.502 123 G HN 0.000 8.305 8.290 0.026 0.000 0.925