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 2edd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFPT SVPDLSTPML PPVGVQAVAL THDAVRVSWA DNSVPKNQKT DATA SEQUENCE SEVRLYTVRW RTSFSASAKY KSEDTTSLSY TATGLKPNTM YEFSVMVTKN DATA SEQUENCE RRSSTWSMTA HATTYEASGP 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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.894 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N -0.141 115.552 115.700 -0.012 0.000 2.767 2 S HA 0.320 4.786 4.470 -0.007 0.000 0.300 2 S C 0.855 175.447 174.600 -0.013 0.000 1.123 2 S CA -0.658 57.535 58.200 -0.011 0.000 0.992 2 S CB 1.736 64.930 63.200 -0.010 0.000 1.138 2 S HN -0.049 8.252 8.310 -0.016 0.000 0.550 3 S N 2.887 118.581 115.700 -0.009 0.000 3.122 3 S HA -0.002 4.462 4.470 -0.010 0.000 0.249 3 S C -1.052 173.539 174.600 -0.015 0.000 1.334 3 S CA -0.197 57.998 58.200 -0.008 0.000 1.251 3 S CB -0.721 62.479 63.200 0.000 0.000 1.034 3 S HN 0.193 8.500 8.310 -0.005 0.000 0.478 4 G N 1.103 109.884 108.800 -0.032 0.000 2.978 4 G HA2 -0.281 3.633 3.960 -0.076 0.000 0.686 4 G HA3 -0.281 3.636 3.960 -0.072 0.000 0.686 4 G C -1.323 173.549 174.900 -0.047 0.000 1.288 4 G CA -0.035 45.029 45.100 -0.060 0.000 1.026 4 G HN -0.581 7.584 8.290 -0.030 0.106 0.587 5 S N 2.067 117.727 115.700 -0.067 0.000 2.570 5 S HA 0.063 4.532 4.470 -0.002 0.000 0.286 5 S C -0.360 174.215 174.600 -0.041 0.000 1.143 5 S CA -0.016 58.167 58.200 -0.029 0.000 0.921 5 S CB 1.778 64.974 63.200 -0.006 0.000 1.108 5 S HN -0.129 8.122 8.310 -0.098 0.000 0.456 6 S N 2.176 117.880 115.700 0.007 0.000 3.559 6 S HA -0.186 4.356 4.470 0.120 0.000 0.369 6 S C -0.705 173.863 174.600 -0.054 0.000 0.987 6 S CA -0.045 58.175 58.200 0.034 0.000 1.187 6 S CB -0.105 63.117 63.200 0.036 0.000 0.914 6 S HN 0.364 8.706 8.310 0.054 0.000 0.480 7 G N 1.403 110.049 108.800 -0.257 0.000 3.986 7 G HA2 0.341 4.183 3.960 -0.196 0.000 0.343 7 G HA3 0.341 4.043 3.960 -0.430 0.000 0.343 7 G C -1.703 172.766 174.900 -0.718 0.000 1.413 7 G CA -0.188 44.674 45.100 -0.396 0.000 1.143 7 G HN 0.060 8.146 8.290 -0.334 0.003 0.488 8 F N 1.214 121.175 119.950 0.018 0.000 2.588 8 F HA 0.200 4.738 4.527 0.018 0.000 0.314 8 F C -2.310 173.502 175.800 0.020 0.000 1.134 8 F CA -3.104 54.908 58.000 0.020 0.000 0.961 8 F CB 2.503 41.518 39.000 0.025 0.000 1.239 8 F HN -0.446 7.876 8.300 0.037 0.000 0.448 9 P HA 0.284 4.758 4.420 0.091 0.000 0.271 9 P C -1.142 176.225 177.300 0.111 0.000 1.220 9 P CA 0.064 63.237 63.100 0.122 0.000 0.768 9 P CB 0.942 32.699 31.700 0.095 0.000 0.848 10 T N 2.136 116.738 114.554 0.081 0.000 2.990 10 T HA 0.025 4.415 4.350 0.066 0.000 0.237 10 T C 0.155 174.882 174.700 0.045 0.000 1.009 10 T CA 0.958 63.096 62.100 0.063 0.000 1.195 10 T CB 0.326 69.228 68.868 0.057 0.000 0.885 10 T HN 0.093 8.376 8.240 0.072 0.000 0.424 11 S N 2.423 118.147 115.700 0.039 0.000 2.571 11 S HA 0.197 4.685 4.470 0.029 0.000 0.284 11 S C -1.458 173.159 174.600 0.027 0.000 1.128 11 S CA -0.953 57.265 58.200 0.030 0.000 0.970 11 S CB 1.171 64.387 63.200 0.027 0.000 1.039 11 S HN -0.575 7.760 8.310 0.041 0.000 0.485 12 V N 3.662 123.589 119.914 0.023 0.000 2.555 12 V HA -0.079 4.053 4.120 0.021 0.000 0.299 12 V C -1.003 175.101 176.094 0.016 0.000 1.012 12 V CA -2.472 59.840 62.300 0.019 0.000 1.180 12 V CB -0.951 30.880 31.823 0.014 0.000 0.887 12 V HN 0.171 8.374 8.190 0.022 0.000 0.476 13 P HA -0.007 4.422 4.420 0.016 0.000 0.272 13 P C -0.769 176.538 177.300 0.010 0.000 1.240 13 P CA -0.264 62.845 63.100 0.015 0.000 0.791 13 P CB 0.703 32.412 31.700 0.015 0.000 0.978 14 D N -0.705 119.700 120.400 0.009 0.000 2.705 14 D HA -0.262 4.382 4.640 0.007 0.000 0.240 14 D C -0.834 175.468 176.300 0.004 0.000 1.137 14 D CA 0.552 54.556 54.000 0.006 0.000 0.677 14 D CB -0.757 40.046 40.800 0.006 0.000 1.049 14 D HN 0.130 8.506 8.370 0.011 0.000 0.427 15 L N -0.749 120.476 121.223 0.003 0.000 2.660 15 L HA -0.152 4.187 4.340 -0.001 0.000 0.272 15 L C 1.199 178.066 176.870 -0.005 0.000 1.194 15 L CA 1.045 55.884 54.840 -0.001 0.000 0.945 15 L CB -0.127 41.930 42.059 -0.004 0.000 1.212 15 L HN -0.279 7.954 8.230 0.005 0.000 0.490 16 S N 5.394 121.091 115.700 -0.006 0.000 3.208 16 S HA 0.193 4.659 4.470 -0.007 0.000 0.195 16 S C -0.572 174.020 174.600 -0.012 0.000 1.394 16 S CA -0.353 57.843 58.200 -0.007 0.000 1.127 16 S CB -1.714 61.483 63.200 -0.005 0.000 1.282 16 S HN 0.267 8.574 8.310 -0.005 0.000 0.513 17 T N 0.431 114.975 114.554 -0.017 0.000 2.885 17 T HA 0.407 4.743 4.350 -0.023 0.000 0.285 17 T C -1.614 173.070 174.700 -0.026 0.000 1.019 17 T CA -3.439 58.646 62.100 -0.024 0.000 1.010 17 T CB 1.341 70.189 68.868 -0.034 0.000 1.022 17 T HN -0.654 7.517 8.240 -0.016 0.059 0.466 18 P HA 0.091 4.499 4.420 -0.020 0.000 0.239 18 P C -1.645 175.635 177.300 -0.033 0.000 1.184 18 P CA 0.607 63.691 63.100 -0.026 0.000 0.760 18 P CB 0.360 32.044 31.700 -0.026 0.000 0.884 19 M N -1.901 117.673 119.600 -0.043 0.000 2.691 19 M HA 0.208 4.661 4.480 -0.045 0.000 0.293 19 M C -2.364 173.905 176.300 -0.053 0.000 1.259 19 M CA -1.614 53.653 55.300 -0.055 0.000 0.827 19 M CB 3.757 36.305 32.600 -0.087 0.000 1.753 19 M HN -0.660 7.486 8.290 -0.043 0.118 0.465 20 L N 2.184 123.373 121.223 -0.058 0.000 2.504 20 L HA 0.561 4.874 4.340 -0.044 0.000 0.265 20 L C -2.475 174.352 176.870 -0.071 0.000 0.975 20 L CA -3.165 51.648 54.840 -0.045 0.000 0.864 20 L CB 1.457 43.509 42.059 -0.012 0.000 1.212 20 L HN 0.317 8.508 8.230 -0.064 0.000 0.416 21 P HA 0.335 4.598 4.420 -0.261 0.000 0.273 21 P C -2.005 175.250 177.300 -0.074 0.000 1.250 21 P CA -1.565 61.440 63.100 -0.159 0.000 0.793 21 P CB -0.816 30.792 31.700 -0.154 0.000 1.011 22 P HA -0.044 4.478 4.420 0.170 0.000 0.282 22 P C -1.200 176.147 177.300 0.079 0.000 1.286 22 P CA -0.357 62.789 63.100 0.076 0.000 0.777 22 P CB 1.152 32.902 31.700 0.083 0.000 1.184 23 V N -9.829 110.179 119.914 0.158 0.000 3.103 23 V HA 0.555 4.729 4.120 0.091 0.000 0.311 23 V C 0.191 176.386 176.094 0.168 0.000 1.322 23 V CA -2.642 59.733 62.300 0.126 0.000 1.063 23 V CB 3.009 34.891 31.823 0.098 0.000 1.090 23 V HN -0.376 7.962 8.190 0.246 0.000 0.462 24 G N -0.945 107.930 108.800 0.125 0.000 2.416 24 G HA2 -0.360 3.657 3.960 0.096 0.000 0.301 24 G HA3 -0.360 3.672 3.960 0.121 0.000 0.301 24 G C 0.019 175.023 174.900 0.173 0.000 0.985 24 G CA 1.034 46.210 45.100 0.126 0.000 0.934 24 G HN 0.428 8.776 8.290 0.096 0.000 0.513 25 V N -0.568 119.452 119.914 0.176 0.000 2.425 25 V HA -0.297 4.039 4.120 0.361 0.000 0.276 25 V C -1.103 175.088 176.094 0.162 0.000 1.017 25 V CA 0.982 63.414 62.300 0.220 0.000 1.062 25 V CB -1.041 30.869 31.823 0.144 0.000 0.997 25 V HN -0.072 8.185 8.190 0.136 0.015 0.476 26 Q N 7.501 127.409 119.800 0.181 0.000 2.306 26 Q HA 0.267 4.647 4.340 0.066 0.000 0.265 26 Q C -1.800 174.233 176.000 0.054 0.000 1.022 26 Q CA -2.329 53.530 55.803 0.093 0.000 0.853 26 Q CB 3.775 32.555 28.738 0.069 0.000 1.327 26 Q HN 0.301 8.728 8.270 0.262 0.000 0.449 27 A N 4.017 126.813 122.820 -0.039 0.000 2.360 27 A HA 0.107 4.300 4.320 -0.211 0.000 0.309 27 A C -1.503 175.966 177.584 -0.191 0.000 1.311 27 A CA -1.053 50.866 52.037 -0.197 0.000 0.805 27 A CB 0.821 19.621 19.000 -0.334 0.000 1.144 27 A HN 0.205 8.340 8.150 -0.024 0.000 0.486 28 V N 3.495 123.312 119.914 -0.161 0.000 2.509 28 V HA 0.050 4.112 4.120 -0.097 0.000 0.284 28 V C -1.250 174.752 176.094 -0.153 0.000 1.047 28 V CA -1.409 60.821 62.300 -0.117 0.000 0.952 28 V CB 1.787 33.574 31.823 -0.060 0.000 0.988 28 V HN 0.489 8.506 8.190 -0.143 0.087 0.469 29 A N 6.511 129.254 122.820 -0.128 0.000 2.260 29 A HA 0.266 4.578 4.320 -0.167 -0.091 0.312 29 A C -0.745 176.901 177.584 0.103 0.000 1.321 29 A CA -1.204 50.752 52.037 -0.136 0.000 0.928 29 A CB 0.075 18.841 19.000 -0.390 0.000 1.158 29 A HN 0.223 8.312 8.150 -0.100 0.000 0.542 30 L N 2.401 123.672 121.223 0.079 0.000 2.084 30 L HA -0.074 4.334 4.340 0.114 0.000 0.202 30 L C 0.689 177.689 176.870 0.217 0.000 1.074 30 L CA 1.682 56.589 54.840 0.113 0.000 0.757 30 L CB 0.515 42.574 42.059 0.000 0.000 0.918 30 L HN 0.227 8.352 8.230 -0.013 0.098 0.444 31 T N -4.358 110.297 114.554 0.168 0.000 2.778 31 T HA 0.202 4.753 4.350 0.335 0.000 0.293 31 T C 0.433 175.219 174.700 0.143 0.000 1.144 31 T CA -2.396 59.807 62.100 0.172 0.000 1.010 31 T CB 1.708 70.515 68.868 -0.100 0.000 1.325 31 T HN -0.484 7.674 8.240 0.066 0.122 0.515 32 H N 2.352 121.569 119.070 0.246 0.000 2.357 32 H HA -0.246 4.604 4.556 0.161 -0.197 0.296 32 H C -1.394 174.009 175.328 0.125 0.000 1.108 32 H CA 2.858 59.005 56.048 0.166 0.000 1.273 32 H CB -0.118 29.724 29.762 0.132 0.000 1.367 32 H HN 0.282 8.777 8.280 0.358 0.000 0.498 33 D N -0.599 119.581 120.400 -0.367 0.000 2.892 33 D HA 0.239 4.923 4.640 0.073 0.000 0.291 33 D C -2.003 174.233 176.300 -0.107 0.000 1.341 33 D CA -0.578 53.356 54.000 -0.110 0.000 0.844 33 D CB -1.029 39.736 40.800 -0.057 0.000 1.093 33 D HN -0.064 7.636 8.370 -1.100 0.010 0.480 34 A N -2.298 120.470 122.820 -0.086 0.000 2.488 34 A HA 0.815 5.327 4.320 -0.066 -0.231 0.295 34 A C -2.100 175.447 177.584 -0.062 0.000 1.045 34 A CA -0.834 51.158 52.037 -0.074 0.000 0.703 34 A CB 3.728 22.669 19.000 -0.098 0.000 1.271 34 A HN 0.122 8.080 8.150 -0.066 0.153 0.400 35 V N 3.775 123.634 119.914 -0.093 0.000 2.532 35 V HA 0.260 4.391 4.120 -0.155 -0.104 0.294 35 V C -2.100 173.883 176.094 -0.185 0.000 1.036 35 V CA -0.779 61.420 62.300 -0.168 0.000 0.876 35 V CB 4.550 36.216 31.823 -0.262 0.000 1.012 35 V HN 0.030 8.162 8.190 -0.097 0.000 0.432 36 R N 8.845 129.256 120.500 -0.149 0.000 2.220 36 R HA 0.276 4.711 4.340 -0.098 -0.154 0.340 36 R C -1.301 174.952 176.300 -0.078 0.000 1.076 36 R CA -1.623 54.415 56.100 -0.103 0.000 0.920 36 R CB -0.047 30.205 30.300 -0.080 0.000 1.062 36 R HN 0.832 8.956 8.270 -0.130 0.069 0.469 37 V N 9.595 129.526 119.914 0.028 0.000 2.353 37 V HA 0.281 4.554 4.120 0.024 -0.138 0.264 37 V C -1.432 174.862 176.094 0.333 0.000 1.049 37 V CA -0.166 62.233 62.300 0.164 0.000 0.896 37 V CB -0.012 32.000 31.823 0.314 0.000 1.025 37 V HN 0.946 9.187 8.190 0.085 0.000 0.475 38 S N 7.739 123.555 115.700 0.194 0.000 2.501 38 S HA 0.843 5.340 4.470 -0.221 -0.160 0.301 38 S C -1.032 173.717 174.600 0.248 0.000 1.096 38 S CA -1.834 56.389 58.200 0.038 0.000 1.063 38 S CB 2.725 65.881 63.200 -0.074 0.000 1.042 38 S HN -0.179 8.206 8.310 0.125 0.000 0.494 39 W N 0.536 121.883 121.300 0.079 0.000 3.098 39 W HA 0.794 5.654 4.660 0.071 -0.157 0.367 39 W C -2.113 174.452 176.519 0.078 0.000 1.163 39 W CA -2.188 55.212 57.345 0.091 0.000 1.113 39 W CB 2.091 31.637 29.460 0.142 0.000 1.501 39 W HN 0.405 8.177 8.180 -0.680 0.000 0.598 40 A N -1.391 121.633 122.820 0.340 0.000 2.354 40 A HA 0.360 4.709 4.320 0.049 0.000 0.321 40 A C -2.326 175.449 177.584 0.319 0.000 1.125 40 A CA -1.868 50.283 52.037 0.191 0.000 0.799 40 A CB 2.958 22.035 19.000 0.128 0.000 1.293 40 A HN 0.030 8.458 8.150 0.464 0.000 0.452 41 D N -1.143 119.376 120.400 0.198 0.000 2.280 41 D HA 0.042 4.897 4.640 0.358 0.000 0.236 41 D C -1.553 174.838 176.300 0.153 0.000 1.082 41 D CA -0.799 53.338 54.000 0.228 0.000 0.834 41 D CB 1.211 42.100 40.800 0.149 0.000 1.100 41 D HN 0.086 8.519 8.370 0.105 0.000 0.486 42 N N 3.180 121.972 118.700 0.154 0.000 2.414 42 N HA -0.069 4.722 4.740 0.085 0.000 0.189 42 N C 1.002 176.561 175.510 0.081 0.000 1.039 42 N CA 1.054 54.164 53.050 0.099 0.000 0.889 42 N CB 1.103 39.641 38.487 0.084 0.000 1.085 42 N HN 0.358 8.853 8.380 0.193 0.000 0.442 43 S N -0.036 115.717 115.700 0.088 0.000 2.400 43 S HA -0.213 4.286 4.470 0.048 0.000 0.234 43 S C -0.408 174.230 174.600 0.062 0.000 1.049 43 S CA 2.620 60.861 58.200 0.068 0.000 1.039 43 S CB 0.290 63.536 63.200 0.077 0.000 0.856 43 S HN 0.091 8.464 8.310 0.105 0.000 0.465 44 V N 2.336 122.295 119.914 0.075 0.000 2.333 44 V HA 0.257 4.403 4.120 0.043 0.000 0.274 44 V C -1.867 174.253 176.094 0.043 0.000 1.028 44 V CA -3.155 59.177 62.300 0.053 0.000 0.851 44 V CB 0.717 32.571 31.823 0.051 0.000 1.000 44 V HN -0.400 7.829 8.190 0.100 0.021 0.456 45 P HA 0.230 4.667 4.420 0.029 0.000 0.288 45 P C -0.485 176.826 177.300 0.018 0.000 1.291 45 P CA -0.899 62.216 63.100 0.025 0.000 0.766 45 P CB 1.010 32.722 31.700 0.021 0.000 1.242 46 K N -2.803 117.605 120.400 0.014 0.000 2.015 46 K HA -0.374 3.950 4.320 0.006 0.000 0.216 46 K C 0.366 176.969 176.600 0.005 0.000 1.052 46 K CA 2.144 58.435 56.287 0.008 0.000 0.937 46 K CB -0.282 32.222 32.500 0.007 0.000 0.719 46 K HN 0.125 8.385 8.250 0.015 0.000 0.446 47 N N 0.107 118.811 118.700 0.006 0.000 2.354 47 N HA 0.033 4.774 4.740 0.002 0.000 0.287 47 N C -1.716 173.798 175.510 0.007 0.000 1.016 47 N CA -0.035 53.018 53.050 0.004 0.000 0.871 47 N CB 1.268 39.756 38.487 0.003 0.000 1.299 47 N HN -0.146 8.238 8.380 0.008 0.000 0.482 48 Q N 1.989 121.793 119.800 0.006 0.000 2.541 48 Q HA 0.040 4.385 4.340 0.008 0.000 0.259 48 Q C -1.766 174.239 176.000 0.007 0.000 0.974 48 Q CA 0.053 55.861 55.803 0.009 0.000 0.955 48 Q CB 1.826 30.572 28.738 0.013 0.000 1.517 48 Q HN 0.272 8.544 8.270 0.004 0.000 0.412 49 K N 4.837 125.241 120.400 0.007 0.000 2.604 49 K HA 0.400 4.723 4.320 0.006 0.000 0.247 49 K C -1.426 175.179 176.600 0.008 0.000 0.956 49 K CA -0.540 55.751 56.287 0.006 0.000 0.896 49 K CB 0.864 33.366 32.500 0.004 0.000 1.131 49 K HN 0.245 8.499 8.250 0.007 0.000 0.440 50 T N 1.768 116.328 114.554 0.010 0.000 2.912 50 T HA 0.106 4.462 4.350 0.010 0.000 0.288 50 T C -0.041 174.666 174.700 0.011 0.000 1.030 50 T CA -0.857 61.250 62.100 0.011 0.000 1.020 50 T CB 1.222 70.099 68.868 0.016 0.000 1.056 50 T HN 0.077 8.257 8.240 0.011 0.067 0.480 51 S N 3.552 119.258 115.700 0.009 0.000 2.618 51 S HA 0.127 4.602 4.470 0.009 0.000 0.242 51 S C -0.967 173.639 174.600 0.010 0.000 0.972 51 S CA 0.379 58.584 58.200 0.009 0.000 1.004 51 S CB 0.282 63.486 63.200 0.007 0.000 0.778 51 S HN 0.185 8.500 8.310 0.009 0.000 0.459 52 E N 0.577 120.786 120.200 0.014 0.000 2.207 52 E HA 0.160 4.517 4.350 0.012 0.000 0.270 52 E C -0.729 175.884 176.600 0.022 0.000 0.927 52 E CA -0.610 55.799 56.400 0.015 0.000 0.799 52 E CB 1.538 31.247 29.700 0.016 0.000 1.172 52 E HN -0.442 7.823 8.360 0.015 0.104 0.404 53 V N 2.065 121.992 119.914 0.022 0.000 3.295 53 V HA -0.011 4.128 4.120 0.031 0.000 0.308 53 V C -0.849 175.271 176.094 0.043 0.000 1.068 53 V CA -0.079 62.238 62.300 0.030 0.000 1.062 53 V CB 1.310 33.148 31.823 0.024 0.000 1.162 53 V HN -0.068 8.132 8.190 0.017 0.000 0.456 54 R N 1.011 121.549 120.500 0.063 0.000 2.725 54 R HA 0.274 4.818 4.340 0.069 -0.162 0.254 54 R C -1.928 174.458 176.300 0.143 0.000 1.076 54 R CA -0.785 55.376 56.100 0.101 0.000 0.940 54 R CB 0.806 31.196 30.300 0.150 0.000 1.260 54 R HN -0.124 8.180 8.270 0.058 0.000 0.466 55 L N 0.699 122.016 121.223 0.158 0.000 2.410 55 L HA 0.383 4.853 4.340 0.218 0.000 0.270 55 L C -2.399 174.625 176.870 0.257 0.000 0.983 55 L CA -0.041 54.913 54.840 0.190 0.000 0.822 55 L CB 4.044 46.156 42.059 0.089 0.000 1.285 55 L HN 0.080 8.370 8.230 0.100 0.000 0.409 56 Y N 5.674 126.002 120.300 0.046 0.000 2.328 56 Y HA 0.674 5.419 4.550 -0.077 -0.242 0.337 56 Y C -0.235 175.670 175.900 0.007 0.000 1.008 56 Y CA -2.190 55.926 58.100 0.028 0.000 1.129 56 Y CB 1.298 39.891 38.460 0.220 0.000 1.185 56 Y HN -0.019 8.524 8.280 0.438 0.000 0.476 57 T N 5.718 120.232 114.554 -0.068 0.000 2.895 57 T HA 0.776 5.376 4.350 0.079 -0.203 0.283 57 T C -1.250 173.519 174.700 0.115 0.000 1.014 57 T CA -1.509 60.588 62.100 -0.005 0.000 1.037 57 T CB 1.962 70.781 68.868 -0.082 0.000 1.006 57 T HN -0.139 7.919 8.240 -0.303 0.000 0.468 58 V N 2.793 122.841 119.914 0.223 0.000 2.531 58 V HA 0.761 5.349 4.120 0.445 -0.202 0.301 58 V C -1.339 174.940 176.094 0.309 0.000 1.034 58 V CA -2.052 60.439 62.300 0.318 0.000 0.865 58 V CB 1.980 33.889 31.823 0.143 0.000 0.995 58 V HN 0.233 8.509 8.190 0.143 0.000 0.424 59 R N 4.847 125.447 120.500 0.167 0.000 2.750 59 R HA 0.539 4.671 4.340 -0.444 -0.059 0.281 59 R C -2.434 173.832 176.300 -0.057 0.000 0.972 59 R CA -1.944 54.036 56.100 -0.200 0.000 0.912 59 R CB 3.324 33.318 30.300 -0.510 0.000 1.187 59 R HN -0.207 8.164 8.270 0.168 0.000 0.464 60 W N -1.980 119.095 121.300 -0.375 0.000 3.363 60 W HA 0.995 5.548 4.660 -0.579 -0.240 0.306 60 W C -2.364 173.806 176.519 -0.582 0.000 1.253 60 W CA -1.379 55.601 57.345 -0.608 0.000 1.195 60 W CB 3.298 32.113 29.460 -1.075 0.000 1.366 60 W HN -0.432 7.196 8.180 -0.919 0.000 0.551 61 R N -0.216 119.984 120.500 -0.501 0.000 2.707 61 R HA 0.531 4.539 4.340 -0.552 0.000 0.272 61 R C -0.321 175.764 176.300 -0.358 0.000 1.011 61 R CA -1.526 54.212 56.100 -0.605 0.000 0.893 61 R CB 3.268 32.914 30.300 -1.090 0.000 1.233 61 R HN -0.366 7.677 8.270 -0.378 0.000 0.464 62 T N 0.114 114.487 114.554 -0.302 0.000 2.750 62 T HA -0.227 4.181 4.350 0.097 0.000 0.277 62 T C 0.231 174.865 174.700 -0.111 0.000 0.996 62 T CA 1.504 63.548 62.100 -0.094 0.000 1.195 62 T CB -0.516 68.303 68.868 -0.081 0.000 0.963 62 T HN 0.400 8.428 8.240 -0.353 0.000 0.516 63 S N 6.264 121.937 115.700 -0.045 0.000 2.465 63 S HA -0.185 3.983 4.470 -0.503 0.000 0.280 63 S C -0.211 174.205 174.600 -0.307 0.000 1.232 63 S CA 0.856 58.822 58.200 -0.391 0.000 1.066 63 S CB 0.066 62.997 63.200 -0.450 0.000 0.929 63 S HN -0.505 7.907 8.310 0.170 0.000 0.494 64 F N 1.149 121.091 119.950 -0.012 0.000 3.006 64 F HA -0.257 4.260 4.527 -0.017 0.000 0.318 64 F C -1.250 174.540 175.800 -0.018 0.000 0.936 64 F CA 0.284 58.274 58.000 -0.017 0.000 1.151 64 F CB -2.292 36.695 39.000 -0.021 0.000 1.212 64 F HN 0.197 8.165 8.300 -0.554 0.000 0.687 65 S N 0.513 116.244 115.700 0.052 0.000 2.605 65 S HA 0.217 4.720 4.470 0.055 0.000 0.308 65 S C 0.193 174.789 174.600 -0.006 0.000 1.113 65 S CA -1.985 56.230 58.200 0.024 0.000 1.049 65 S CB 1.786 64.979 63.200 -0.013 0.000 1.001 65 S HN -0.543 7.751 8.310 -0.026 0.000 0.480 66 A N 6.647 129.472 122.820 0.008 0.000 1.842 66 A HA -0.212 4.110 4.320 0.004 0.000 0.217 66 A C 1.031 178.602 177.584 -0.022 0.000 1.206 66 A CA 2.253 54.289 52.037 -0.002 0.000 0.630 66 A CB -0.257 18.745 19.000 0.003 0.000 0.839 66 A HN 0.497 8.660 8.150 0.021 0.000 0.447 67 S N -0.125 115.559 115.700 -0.026 0.000 4.087 67 S HA 0.035 4.483 4.470 -0.037 0.000 0.213 67 S C -1.487 173.073 174.600 -0.067 0.000 1.415 67 S CA -1.242 56.934 58.200 -0.039 0.000 0.893 67 S CB -0.740 62.441 63.200 -0.030 0.000 1.529 67 S HN 0.154 8.453 8.310 -0.018 0.000 0.457 68 A N 3.716 126.480 122.820 -0.093 0.000 2.325 68 A HA 0.290 4.517 4.320 -0.155 0.000 0.333 68 A C -1.343 176.131 177.584 -0.184 0.000 1.155 68 A CA -0.864 51.076 52.037 -0.162 0.000 0.814 68 A CB 1.909 20.779 19.000 -0.217 0.000 1.206 68 A HN -0.573 7.489 8.150 -0.078 0.041 0.482 69 K N 2.438 122.693 120.400 -0.242 0.000 2.324 69 K HA 0.290 4.527 4.320 -0.138 0.000 0.253 69 K C -1.257 175.133 176.600 -0.350 0.000 0.932 69 K CA -0.780 55.376 56.287 -0.218 0.000 0.799 69 K CB 1.468 33.865 32.500 -0.171 0.000 1.154 69 K HN 0.237 8.327 8.250 -0.266 0.000 0.425 70 Y N 2.887 123.016 120.300 -0.284 0.000 2.404 70 Y HA -0.077 4.212 4.550 -0.435 0.000 0.344 70 Y C 0.506 176.127 175.900 -0.466 0.000 0.995 70 Y CA 0.648 58.519 58.100 -0.382 0.000 1.201 70 Y CB 0.584 38.847 38.460 -0.327 0.000 1.151 70 Y HN 0.215 8.496 8.280 0.000 0.000 0.517 71 K N 6.059 126.089 120.400 -0.617 0.000 2.098 71 K HA 0.169 4.173 4.320 -0.528 0.000 0.244 71 K C -1.191 174.989 176.600 -0.700 0.000 1.014 71 K CA -0.355 55.441 56.287 -0.818 0.000 0.917 71 K CB 1.412 32.978 32.500 -1.557 0.000 1.072 71 K HN 0.379 8.152 8.250 -0.796 0.000 0.477 72 S N -0.381 114.995 115.700 -0.540 0.000 2.592 72 S HA 0.593 5.166 4.470 -0.232 -0.243 0.275 72 S C -1.341 173.176 174.600 -0.138 0.000 1.169 72 S CA -0.887 57.159 58.200 -0.256 0.000 0.958 72 S CB 2.917 66.062 63.200 -0.091 0.000 1.095 72 S HN -0.055 7.954 8.310 -0.501 0.000 0.471 73 E N 2.786 122.960 120.200 -0.043 0.000 2.343 73 E HA 0.321 4.711 4.350 0.068 0.000 0.270 73 E C -1.617 175.024 176.600 0.069 0.000 0.895 73 E CA -1.738 54.685 56.400 0.037 0.000 0.767 73 E CB 4.506 34.224 29.700 0.030 0.000 1.248 73 E HN 0.223 8.575 8.360 -0.013 0.000 0.440 74 D N 0.777 121.250 120.400 0.122 0.000 2.256 74 D HA 0.326 5.044 4.640 0.128 0.000 0.240 74 D C -0.752 175.670 176.300 0.203 0.000 1.062 74 D CA -1.194 52.889 54.000 0.139 0.000 0.832 74 D CB 1.010 41.874 40.800 0.106 0.000 1.135 74 D HN 0.152 8.606 8.370 0.140 0.000 0.484 75 T N 1.957 116.655 114.554 0.241 0.000 3.071 75 T HA 0.295 4.783 4.350 0.230 0.000 0.311 75 T C 0.224 175.065 174.700 0.234 0.000 1.042 75 T CA -0.958 61.307 62.100 0.274 0.000 1.028 75 T CB 2.064 71.179 68.868 0.411 0.000 1.068 75 T HN 0.067 8.450 8.240 0.238 0.000 0.451 76 T N 2.644 117.285 114.554 0.145 0.000 3.324 76 T HA 0.119 4.524 4.350 0.091 0.000 0.250 76 T C -0.098 174.604 174.700 0.004 0.000 1.059 76 T CA -0.316 61.830 62.100 0.076 0.000 0.951 76 T CB -0.508 68.389 68.868 0.049 0.000 1.030 76 T HN 0.387 8.706 8.240 0.132 0.000 0.576 77 S N 0.523 116.244 115.700 0.034 0.000 2.709 77 S HA 0.151 4.535 4.470 -0.143 0.000 0.302 77 S C -1.215 173.279 174.600 -0.176 0.000 1.127 77 S CA -1.061 57.087 58.200 -0.086 0.000 0.905 77 S CB 2.371 65.532 63.200 -0.066 0.000 1.151 77 S HN -0.827 7.446 8.310 0.146 0.125 0.510 78 L N 0.148 121.073 121.223 -0.497 0.000 2.728 78 L HA 0.160 3.798 4.340 -1.171 0.000 0.235 78 L C -1.474 174.266 176.870 -1.883 0.000 1.197 78 L CA -0.266 53.830 54.840 -1.240 0.000 0.992 78 L CB -0.729 40.787 42.059 -0.906 0.000 1.263 78 L HN 0.286 8.276 8.230 -0.400 0.000 0.484 79 S N -2.513 112.590 115.700 -0.995 0.000 2.592 79 S HA 0.618 4.956 4.470 -0.636 -0.250 0.275 79 S C -1.358 173.270 174.600 0.045 0.000 1.169 79 S CA -1.256 56.641 58.200 -0.505 0.000 0.958 79 S CB 2.344 65.353 63.200 -0.318 0.000 1.095 79 S HN -0.754 7.142 8.310 -0.519 0.103 0.471 80 Y N 4.462 124.868 120.300 0.176 0.000 2.462 80 Y HA 0.339 4.977 4.550 0.146 0.000 0.346 80 Y C -2.244 173.711 175.900 0.092 0.000 0.976 80 Y CA -0.565 57.660 58.100 0.207 0.000 1.044 80 Y CB 4.280 42.964 38.460 0.374 0.000 1.230 80 Y HN 0.610 9.167 8.280 0.462 0.000 0.455 81 T N 8.425 122.503 114.554 -0.793 0.000 2.770 81 T HA 0.263 4.575 4.350 -0.300 -0.142 0.297 81 T C -1.538 172.695 174.700 -0.779 0.000 0.997 81 T CA -0.782 60.972 62.100 -0.576 0.000 0.949 81 T CB 0.485 69.135 68.868 -0.364 0.000 0.941 81 T HN 0.354 7.956 8.240 -1.064 0.000 0.457 82 A N 8.213 130.833 122.820 -0.334 0.000 2.437 82 A HA 0.246 4.489 4.320 -0.128 0.000 0.303 82 A C -1.106 176.417 177.584 -0.102 0.000 1.324 82 A CA -0.780 51.134 52.037 -0.205 0.000 0.983 82 A CB -0.081 18.776 19.000 -0.238 0.000 1.142 82 A HN 0.819 8.746 8.150 -0.198 0.104 0.541 83 T N 0.118 114.649 114.554 -0.038 0.000 2.943 83 T HA 0.590 5.121 4.350 -0.020 -0.193 0.284 83 T C 0.872 175.627 174.700 0.091 0.000 1.015 83 T CA -2.316 59.789 62.100 0.007 0.000 1.042 83 T CB 1.969 70.830 68.868 -0.011 0.000 1.055 83 T HN -0.461 7.772 8.240 -0.012 0.000 0.500 84 G N 3.509 112.354 108.800 0.075 0.000 2.326 84 G HA2 -0.279 3.733 3.960 0.088 0.000 0.286 84 G HA3 -0.279 3.748 3.960 0.113 0.000 0.286 84 G C -0.849 174.124 174.900 0.122 0.000 1.096 84 G CA 0.234 45.395 45.100 0.101 0.000 1.003 84 G HN -0.020 8.293 8.290 0.037 0.000 0.503 85 L N -4.841 116.462 121.223 0.133 0.000 2.341 85 L HA 0.522 4.912 4.340 0.084 0.000 0.267 85 L C -0.785 176.207 176.870 0.204 0.000 1.022 85 L CA -1.916 53.025 54.840 0.169 0.000 0.844 85 L CB 2.066 44.328 42.059 0.339 0.000 1.436 85 L HN -0.852 7.446 8.230 0.113 0.000 0.483 86 K N -0.674 119.902 120.400 0.294 0.000 2.185 86 K HA 0.465 4.901 4.320 0.194 0.000 0.269 86 K C -2.191 174.580 176.600 0.285 0.000 0.987 86 K CA -3.230 53.213 56.287 0.260 0.000 0.865 86 K CB 1.639 34.271 32.500 0.220 0.000 1.090 86 K HN 0.362 8.853 8.250 0.401 0.000 0.450 87 P HA -0.105 4.585 4.420 0.218 -0.139 0.271 87 P C -0.848 176.524 177.300 0.120 0.000 1.218 87 P CA 0.246 63.458 63.100 0.187 0.000 0.780 87 P CB 0.712 32.508 31.700 0.160 0.000 0.901 88 N N -1.798 116.950 118.700 0.080 0.000 2.714 88 N HA -0.468 4.412 4.740 0.009 -0.135 0.250 88 N C -1.737 173.787 175.510 0.024 0.000 1.117 88 N CA 1.795 54.867 53.050 0.036 0.000 0.719 88 N CB -0.108 38.405 38.487 0.044 0.000 1.081 88 N HN 0.164 8.599 8.380 0.091 0.000 0.557 89 T N -0.618 113.946 114.554 0.017 0.000 2.886 89 T HA 0.359 4.729 4.350 0.033 0.000 0.292 89 T C -1.550 172.964 174.700 -0.310 0.000 1.012 89 T CA -0.527 61.589 62.100 0.027 0.000 0.982 89 T CB 2.796 71.830 68.868 0.278 0.000 1.018 89 T HN -0.236 7.979 8.240 0.016 0.035 0.451 90 M N 5.586 125.013 119.600 -0.288 0.000 2.537 90 M HA 0.266 4.252 4.480 -0.823 0.000 0.324 90 M C -2.313 173.791 176.300 -0.326 0.000 1.187 90 M CA -0.453 54.550 55.300 -0.494 0.000 0.993 90 M CB 2.936 35.416 32.600 -0.199 0.000 1.666 90 M HN 0.409 8.658 8.290 -0.069 0.000 0.461 91 Y N -1.186 119.224 120.300 0.184 0.000 2.669 91 Y HA 0.460 5.075 4.550 -0.026 -0.080 0.335 91 Y C -1.270 174.772 175.900 0.237 0.000 1.116 91 Y CA -2.471 55.690 58.100 0.102 0.000 1.081 91 Y CB 2.779 41.246 38.460 0.011 0.000 1.297 91 Y HN -0.152 7.966 8.280 -0.271 0.000 0.484 92 E N 0.855 121.177 120.200 0.204 0.000 2.156 92 E HA 0.372 4.958 4.350 0.393 0.000 0.279 92 E C -1.784 174.859 176.600 0.072 0.000 0.965 92 E CA -1.298 55.224 56.400 0.205 0.000 0.789 92 E CB 2.165 31.901 29.700 0.060 0.000 1.098 92 E HN -0.098 8.300 8.360 0.063 0.000 0.397 93 F N 5.151 125.166 119.950 0.108 0.000 2.492 93 F HA 0.957 5.793 4.527 0.198 -0.190 0.327 93 F C -0.149 175.678 175.800 0.045 0.000 1.079 93 F CA -1.728 56.347 58.000 0.125 0.000 0.967 93 F CB 3.314 42.394 39.000 0.133 0.000 1.169 93 F HN -0.255 8.369 8.300 0.540 0.000 0.472 94 S N -2.278 113.538 115.700 0.194 0.000 2.537 94 S HA 0.316 4.874 4.470 0.146 0.000 0.270 94 S C -2.232 172.565 174.600 0.328 0.000 1.142 94 S CA -0.615 57.684 58.200 0.165 0.000 0.870 94 S CB 2.579 65.785 63.200 0.010 0.000 1.112 94 S HN -0.165 8.273 8.310 0.214 0.000 0.466 95 V N 2.801 122.813 119.914 0.164 0.000 2.864 95 V HA 0.936 5.222 4.120 -0.057 -0.200 0.314 95 V C -1.057 174.821 176.094 -0.360 0.000 1.073 95 V CA -1.959 60.209 62.300 -0.218 0.000 0.956 95 V CB 3.084 34.289 31.823 -1.029 0.000 1.023 95 V HN 0.574 8.820 8.190 0.093 0.000 0.435 96 M N 0.315 119.454 119.600 -0.769 0.000 3.079 96 M HA 0.616 4.645 4.480 -0.752 0.000 0.277 96 M C -2.571 173.150 176.300 -0.966 0.000 1.317 96 M CA -0.917 53.805 55.300 -0.962 0.000 0.793 96 M CB 4.083 35.740 32.600 -1.571 0.000 1.690 96 M HN -0.025 7.848 8.290 -0.696 0.000 0.451 97 V N -2.527 116.932 119.914 -0.759 0.000 3.087 97 V HA 0.828 4.883 4.120 -0.536 -0.256 0.306 97 V C -2.119 173.777 176.094 -0.330 0.000 1.187 97 V CA -2.799 59.163 62.300 -0.563 0.000 0.999 97 V CB 3.395 34.905 31.823 -0.521 0.000 1.049 97 V HN -0.178 7.602 8.190 -0.684 0.000 0.431 98 T N 8.469 122.913 114.554 -0.183 0.000 3.064 98 T HA 0.501 4.892 4.350 -0.155 -0.134 0.367 98 T C -1.687 172.978 174.700 -0.059 0.000 1.202 98 T CA -0.132 61.892 62.100 -0.127 0.000 1.133 98 T CB 0.063 68.865 68.868 -0.110 0.000 1.074 98 T HN 0.082 8.252 8.240 -0.116 0.000 0.519 99 K N 5.364 125.730 120.400 -0.056 0.000 2.328 99 K HA 0.249 4.564 4.320 -0.009 0.000 0.246 99 K C -0.444 176.139 176.600 -0.028 0.000 0.955 99 K CA -1.433 54.840 56.287 -0.024 0.000 0.817 99 K CB 2.783 35.278 32.500 -0.009 0.000 1.208 99 K HN -0.326 7.875 8.250 -0.081 0.000 0.432 100 N N 2.922 121.612 118.700 -0.016 0.000 2.815 100 N HA -0.241 4.492 4.740 -0.010 0.000 0.249 100 N C -0.873 174.625 175.510 -0.020 0.000 1.114 100 N CA 0.969 54.009 53.050 -0.016 0.000 0.717 100 N CB -0.841 37.635 38.487 -0.019 0.000 1.074 100 N HN 0.787 9.163 8.380 -0.008 0.000 0.555 101 R N -7.911 112.577 120.500 -0.020 0.000 3.770 101 R HA -0.462 3.866 4.340 -0.020 0.000 0.305 101 R C -1.263 175.018 176.300 -0.032 0.000 1.184 101 R CA 1.413 57.500 56.100 -0.022 0.000 0.823 101 R CB -1.698 28.592 30.300 -0.016 0.000 1.285 101 R HN 0.379 8.620 8.270 -0.017 0.019 0.499 102 R N -3.513 116.961 120.500 -0.043 0.000 2.774 102 R HA 0.268 4.577 4.340 -0.053 0.000 0.272 102 R C -2.047 174.203 176.300 -0.084 0.000 1.000 102 R CA -1.855 54.211 56.100 -0.056 0.000 0.906 102 R CB 2.757 33.026 30.300 -0.051 0.000 1.227 102 R HN -0.711 7.389 8.270 -0.042 0.145 0.468 103 S N 0.843 116.480 115.700 -0.104 0.000 2.549 103 S HA 0.338 4.819 4.470 -0.181 -0.119 0.297 103 S C -0.500 173.993 174.600 -0.179 0.000 1.115 103 S CA -1.527 56.575 58.200 -0.163 0.000 1.059 103 S CB 1.376 64.473 63.200 -0.173 0.000 1.046 103 S HN 0.076 8.334 8.310 -0.087 0.000 0.506 104 S N 3.534 119.084 115.700 -0.250 0.000 2.745 104 S HA 0.274 4.647 4.470 -0.163 0.000 0.292 104 S C -0.941 173.479 174.600 -0.300 0.000 1.127 104 S CA -1.501 56.560 58.200 -0.232 0.000 1.007 104 S CB 2.043 65.110 63.200 -0.222 0.000 1.165 104 S HN 0.274 8.399 8.310 -0.308 0.000 0.544 105 T N 0.813 115.238 114.554 -0.215 0.000 2.882 105 T HA 0.091 4.367 4.350 -0.124 0.000 0.287 105 T C -0.151 174.410 174.700 -0.232 0.000 1.014 105 T CA -0.096 61.910 62.100 -0.156 0.000 1.049 105 T CB 0.897 69.740 68.868 -0.042 0.000 1.001 105 T HN -0.014 8.127 8.240 -0.164 0.000 0.525 106 W N 1.382 122.605 121.300 -0.128 0.000 2.237 106 W HA 0.090 4.779 4.660 -0.181 -0.138 0.335 106 W C -0.109 176.339 176.519 -0.118 0.000 1.230 106 W CA -0.059 57.200 57.345 -0.143 0.000 1.253 106 W CB 0.959 30.340 29.460 -0.132 0.000 1.129 106 W HN -0.153 8.201 8.180 0.290 0.000 0.590 107 S N 0.030 115.795 115.700 0.108 0.000 2.713 107 S HA 0.222 4.709 4.470 0.030 0.000 0.277 107 S C 0.094 174.735 174.600 0.067 0.000 1.168 107 S CA -0.910 57.317 58.200 0.045 0.000 0.994 107 S CB 1.928 65.123 63.200 -0.008 0.000 1.054 107 S HN 0.339 8.715 8.310 0.110 0.000 0.555 108 M N -1.245 118.381 119.600 0.044 0.000 2.219 108 M HA -0.138 4.357 4.480 0.024 0.000 0.340 108 M C -1.091 175.225 176.300 0.026 0.000 1.135 108 M CA 1.510 56.828 55.300 0.031 0.000 0.976 108 M CB -0.203 32.415 32.600 0.030 0.000 1.713 108 M HN 0.428 8.741 8.290 0.039 0.000 0.457 109 T N 2.819 117.365 114.554 -0.013 0.000 2.904 109 T HA 0.354 4.894 4.350 0.020 -0.178 0.290 109 T C -0.487 174.165 174.700 -0.079 0.000 1.018 109 T CA 0.213 62.289 62.100 -0.040 0.000 1.075 109 T CB 0.852 69.654 68.868 -0.109 0.000 0.986 109 T HN -0.174 8.050 8.240 -0.026 0.000 0.523 110 A N 5.116 127.923 122.820 -0.022 0.000 2.343 110 A HA 0.380 4.659 4.320 -0.069 0.000 0.308 110 A C -1.828 175.774 177.584 0.031 0.000 1.092 110 A CA -1.209 50.818 52.037 -0.016 0.000 0.751 110 A CB 2.694 21.725 19.000 0.051 0.000 1.203 110 A HN 0.178 8.371 8.150 0.072 0.000 0.452 111 H N 4.086 123.199 119.070 0.072 0.000 2.487 111 H HA 0.389 5.012 4.556 0.111 0.000 0.333 111 H C -0.858 174.455 175.328 -0.024 0.000 1.114 111 H CA -1.149 54.934 56.048 0.057 0.000 1.310 111 H CB 1.545 31.340 29.762 0.055 0.000 1.462 111 H HN 0.394 8.678 8.280 0.007 0.000 0.516 112 A N 3.300 126.164 122.820 0.073 0.000 2.522 112 A HA 0.271 4.538 4.320 -0.088 0.000 0.290 112 A C -1.900 175.561 177.584 -0.206 0.000 1.047 112 A CA -0.047 51.925 52.037 -0.108 0.000 0.935 112 A CB 1.807 20.674 19.000 -0.221 0.000 1.451 112 A HN 0.278 8.511 8.150 0.137 0.000 0.398 113 T N 5.532 119.953 114.554 -0.222 0.000 2.904 113 T HA -0.016 4.126 4.350 -0.346 0.000 0.290 113 T C -0.138 174.336 174.700 -0.377 0.000 1.018 113 T CA -0.564 61.365 62.100 -0.285 0.000 1.075 113 T CB 0.816 69.567 68.868 -0.195 0.000 0.986 113 T HN 0.095 8.231 8.240 -0.173 0.000 0.523 114 T N 1.475 115.826 114.554 -0.339 0.000 2.918 114 T HA 0.178 4.229 4.350 -0.498 0.000 0.283 114 T C -0.435 174.108 174.700 -0.261 0.000 1.001 114 T CA -1.527 60.379 62.100 -0.323 0.000 1.041 114 T CB 1.631 70.442 68.868 -0.094 0.000 1.028 114 T HN -0.201 7.854 8.240 -0.309 0.000 0.511 115 Y N -0.263 120.059 120.300 0.036 0.000 2.397 115 Y HA -0.152 4.412 4.550 0.024 0.000 0.335 115 Y C 0.359 176.303 175.900 0.074 0.000 1.213 115 Y CA -0.048 58.081 58.100 0.049 0.000 1.391 115 Y CB 0.230 38.724 38.460 0.057 0.000 1.293 115 Y HN 0.057 8.189 8.280 -0.246 0.000 0.557 116 E N 2.358 122.672 120.200 0.190 0.000 2.415 116 E HA -0.198 4.207 4.350 0.091 0.000 0.260 116 E C -0.646 175.999 176.600 0.076 0.000 1.016 116 E CA 0.109 56.572 56.400 0.106 0.000 0.924 116 E CB 1.018 30.758 29.700 0.067 0.000 0.961 116 E HN 0.513 8.991 8.360 0.196 0.000 0.459 117 A N 5.607 128.440 122.820 0.021 0.000 2.433 117 A HA -0.196 3.952 4.320 -0.286 0.000 0.250 117 A C 0.486 178.003 177.584 -0.113 0.000 1.113 117 A CA 1.126 53.074 52.037 -0.148 0.000 0.794 117 A CB 0.151 19.041 19.000 -0.182 0.000 1.067 117 A HN 0.267 8.447 8.150 0.050 0.000 0.510 118 S N -2.404 113.195 115.700 -0.169 0.000 3.641 118 S HA -0.344 4.067 4.470 -0.098 0.000 0.346 118 S C -1.490 173.076 174.600 -0.056 0.000 1.074 118 S CA 0.450 58.594 58.200 -0.092 0.000 1.026 118 S CB -0.673 62.492 63.200 -0.057 0.000 0.908 118 S HN 0.461 8.598 8.310 -0.289 0.000 0.479 119 G N -1.558 107.209 108.800 -0.055 0.000 3.400 119 G HA2 -0.171 3.772 3.960 -0.028 0.000 0.679 119 G HA3 -0.171 3.776 3.960 -0.022 0.000 0.679 119 G C -2.924 171.973 174.900 -0.005 0.000 1.239 119 G CA -0.678 44.406 45.100 -0.027 0.000 1.049 119 G HN -0.300 7.928 8.290 -0.087 0.010 0.539 120 P HA 0.092 4.547 4.420 0.057 0.000 0.271 120 P C -0.097 177.198 177.300 -0.008 0.000 1.226 120 P CA -0.680 62.407 63.100 -0.021 0.000 0.765 120 P CB 0.892 32.499 31.700 -0.155 0.000 0.835 121 S N 3.240 118.973 115.700 0.055 0.000 2.599 121 S HA -0.189 4.302 4.470 0.036 0.000 0.303 121 S C -0.520 174.090 174.600 0.017 0.000 1.267 121 S CA 1.402 59.632 58.200 0.051 0.000 1.055 121 S CB 0.265 63.522 63.200 0.095 0.000 0.790 121 S HN -0.000 8.382 8.310 0.121 0.000 0.500 122 S N 2.397 118.102 115.700 0.009 0.000 2.709 122 S HA 0.651 5.116 4.470 -0.009 0.000 0.302 122 S C -0.913 173.690 174.600 0.005 0.000 1.127 122 S CA -1.160 57.039 58.200 -0.002 0.000 0.905 122 S CB 2.172 65.365 63.200 -0.012 0.000 1.151 122 S HN 0.216 8.534 8.310 0.013 0.000 0.510 123 G N 0.000 108.801 108.800 0.002 0.000 5.446 123 G HA2 0.000 nan 3.960 nan 0.000 0.244 123 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 123 G CA 0.000 45.102 45.100 0.004 0.000 0.502 123 G HN 0.000 8.288 8.290 -0.004 0.000 0.925