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 1wyr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEEQ IVTWLISLGV LESPKKTICD PEEFLKSSLK NGVVLCKLIN DATA SEQUENCE RLMPGSVEKF CLDPQTEADC INNINDFLKG CATLQVEIFD PDDLYSGVNF DATA SEQUENCE SKVLSTLLAV NKATESGPSS G 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N -0.080 115.621 115.700 0.002 0.000 3.427 2 S HA -0.335 4.138 4.470 0.004 0.000 0.373 2 S C -1.009 173.592 174.600 0.001 0.000 0.973 2 S CA 0.337 58.538 58.200 0.002 0.000 1.218 2 S CB 0.063 63.263 63.200 0.000 0.000 0.912 2 S HN -0.051 8.261 8.310 0.002 0.000 0.483 3 S N 0.759 116.460 115.700 0.002 0.000 2.461 3 S HA 0.062 4.532 4.470 -0.000 0.000 0.322 3 S C 0.225 174.825 174.600 0.000 0.000 1.063 3 S CA 0.122 58.322 58.200 0.000 0.000 1.120 3 S CB 0.263 63.463 63.200 0.000 0.000 0.968 3 S HN -0.341 7.970 8.310 0.002 0.001 0.467 4 G N 4.024 112.824 108.800 -0.001 0.000 3.435 4 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.683 4 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.683 4 G C -0.833 174.067 174.900 -0.001 0.000 1.189 4 G CA -0.580 44.519 45.100 -0.002 0.000 1.069 4 G HN 0.094 8.383 8.290 -0.001 0.000 0.508 5 S N 6.509 122.206 115.700 -0.004 0.000 2.670 5 S HA -0.040 4.431 4.470 0.002 0.000 0.328 5 S C 0.389 174.988 174.600 -0.002 0.000 1.179 5 S CA 0.231 58.430 58.200 -0.003 0.000 1.194 5 S CB 0.308 63.502 63.200 -0.009 0.000 1.359 5 S HN 0.273 8.579 8.310 -0.006 0.000 0.555 6 S N 5.954 121.658 115.700 0.007 0.000 2.351 6 S HA -0.094 4.378 4.470 0.005 0.000 0.220 6 S C 0.143 174.747 174.600 0.007 0.000 1.035 6 S CA 1.809 60.016 58.200 0.010 0.000 1.031 6 S CB 0.411 63.625 63.200 0.025 0.000 0.928 6 S HN 0.178 8.494 8.310 0.010 0.000 0.433 7 G N -3.482 105.330 108.800 0.019 0.000 3.876 7 G HA2 -0.119 3.844 3.960 0.004 0.000 0.203 7 G HA3 -0.119 3.845 3.960 0.006 0.000 0.203 7 G C -0.523 174.415 174.900 0.063 0.000 1.162 7 G CA -0.135 44.977 45.100 0.020 0.000 0.903 7 G HN -0.110 8.196 8.290 0.027 0.000 0.390 8 E N 1.037 121.291 120.200 0.090 0.000 2.095 8 E HA -0.446 4.023 4.350 0.198 0.000 0.212 8 E C 1.841 178.516 176.600 0.126 0.000 1.044 8 E CA 3.920 60.409 56.400 0.149 0.000 0.857 8 E CB -0.558 29.239 29.700 0.161 0.000 0.764 8 E HN 0.385 8.791 8.360 0.078 0.000 0.462 9 E N -1.319 118.929 120.200 0.080 0.000 2.058 9 E HA -0.433 3.944 4.350 0.046 0.000 0.194 9 E C 2.194 178.842 176.600 0.080 0.000 0.997 9 E CA 3.750 60.185 56.400 0.057 0.000 0.801 9 E CB -0.505 29.212 29.700 0.029 0.000 0.746 9 E HN 0.250 8.650 8.360 0.067 0.000 0.450 10 Q N -2.582 117.262 119.800 0.074 0.000 2.112 10 Q HA -0.353 4.030 4.340 0.071 0.000 0.206 10 Q C 2.537 178.643 176.000 0.178 0.000 0.987 10 Q CA 3.285 59.136 55.803 0.080 0.000 0.858 10 Q CB -0.271 28.477 28.738 0.016 0.000 0.905 10 Q HN 0.029 8.263 8.270 0.057 0.070 0.420 11 I N -0.566 120.130 120.570 0.210 0.000 2.286 11 I HA -0.324 4.185 4.170 0.564 0.000 0.245 11 I C 1.977 178.269 176.117 0.292 0.000 1.104 11 I CA 2.903 64.415 61.300 0.353 0.000 1.397 11 I CB -1.024 37.160 38.000 0.308 0.000 1.072 11 I HN 0.328 8.537 8.210 0.158 0.096 0.417 12 V N 1.215 121.253 119.914 0.207 0.000 2.324 12 V HA -0.463 3.784 4.120 0.212 0.000 0.250 12 V C 2.798 178.964 176.094 0.121 0.000 1.060 12 V CA 4.381 66.777 62.300 0.160 0.000 1.042 12 V CB -1.321 30.542 31.823 0.068 0.000 0.650 12 V HN 0.437 8.738 8.190 0.186 0.000 0.450 13 T N 0.453 115.082 114.554 0.126 0.000 2.978 13 T HA -0.113 4.278 4.350 0.069 0.000 0.262 13 T C 1.376 176.182 174.700 0.177 0.000 1.063 13 T CA 3.528 65.695 62.100 0.112 0.000 1.140 13 T CB -0.150 68.772 68.868 0.089 0.000 0.886 13 T HN 0.158 8.473 8.240 0.134 0.005 0.470 14 W N 3.952 125.268 121.300 0.027 0.000 2.353 14 W HA -0.239 4.434 4.660 0.022 0.000 0.319 14 W C 1.262 177.798 176.519 0.029 0.000 1.207 14 W CA 3.393 60.755 57.345 0.027 0.000 1.291 14 W CB -0.735 28.743 29.460 0.030 0.000 1.159 14 W HN -0.147 8.061 8.180 0.355 0.185 0.478 15 L N -2.796 118.327 121.223 -0.167 0.000 1.990 15 L HA -0.579 3.336 4.340 -0.707 0.000 0.213 15 L C 2.409 179.163 176.870 -0.193 0.000 1.072 15 L CA 3.452 58.077 54.840 -0.359 0.000 0.755 15 L CB -0.633 41.314 42.059 -0.187 0.000 0.889 15 L HN 0.143 8.425 8.230 0.087 0.000 0.432 16 I N -1.576 118.960 120.570 -0.056 0.000 2.091 16 I HA -0.583 3.745 4.170 -0.026 -0.173 0.239 16 I C 2.333 178.433 176.117 -0.028 0.000 1.061 16 I CA 3.342 64.629 61.300 -0.022 0.000 1.317 16 I CB -0.133 37.878 38.000 0.019 0.000 1.031 16 I HN -0.751 7.456 8.210 -0.005 0.000 0.401 17 S N -0.965 114.735 115.700 0.001 0.000 2.389 17 S HA -0.361 4.123 4.470 0.024 0.000 0.231 17 S C 1.689 176.282 174.600 -0.011 0.000 1.052 17 S CA 3.076 61.289 58.200 0.021 0.000 1.053 17 S CB -0.250 62.999 63.200 0.082 0.000 0.886 17 S HN -0.325 8.001 8.310 0.026 0.000 0.456 18 L N -1.399 119.777 121.223 -0.079 0.000 2.027 18 L HA -0.146 4.166 4.340 -0.047 0.000 0.206 18 L C 0.832 177.657 176.870 -0.075 0.000 1.074 18 L CA 1.384 56.163 54.840 -0.102 0.000 0.745 18 L CB 0.563 42.475 42.059 -0.245 0.000 0.898 18 L HN -0.671 7.376 8.230 -0.132 0.103 0.433 19 G N -4.725 104.026 108.800 -0.083 0.000 2.189 19 G HA2 -0.155 3.828 3.960 -0.033 0.000 0.113 19 G HA3 -0.155 3.784 3.960 -0.036 0.000 0.113 19 G C -0.871 173.993 174.900 -0.059 0.000 1.038 19 G CA -0.307 44.763 45.100 -0.050 0.000 0.704 19 G HN -0.279 7.868 8.290 -0.107 0.078 0.490 20 V N -7.751 112.107 119.914 -0.093 0.000 3.484 20 V HA 0.425 4.508 4.120 -0.063 0.000 0.252 20 V C -1.288 174.766 176.094 -0.066 0.000 1.282 20 V CA -0.639 61.604 62.300 -0.095 0.000 1.104 20 V CB 1.603 33.325 31.823 -0.170 0.000 0.868 20 V HN -0.677 7.443 8.190 -0.117 0.000 0.457 21 L N -0.999 120.192 121.223 -0.053 0.000 2.322 21 L HA 0.363 4.699 4.340 -0.007 0.000 0.269 21 L C -0.738 176.150 176.870 0.031 0.000 1.012 21 L CA -1.490 53.349 54.840 -0.002 0.000 0.815 21 L CB 2.847 44.922 42.059 0.027 0.000 1.295 21 L HN -0.892 7.296 8.230 -0.070 0.000 0.438 22 E N 2.421 122.661 120.200 0.067 0.000 2.404 22 E HA 0.020 4.396 4.350 0.044 0.000 0.261 22 E C -1.331 175.316 176.600 0.079 0.000 1.074 22 E CA 0.513 56.956 56.400 0.072 0.000 0.917 22 E CB 1.079 30.832 29.700 0.088 0.000 0.965 22 E HN 0.125 8.531 8.360 0.076 0.000 0.433 23 S N 1.458 117.186 115.700 0.046 0.000 2.457 23 S HA 0.287 4.771 4.470 0.024 0.000 0.216 23 S C -1.656 172.954 174.600 0.016 0.000 1.392 23 S CA -2.940 55.275 58.200 0.026 0.000 1.102 23 S CB -0.378 62.831 63.200 0.015 0.000 1.114 23 S HN 0.033 8.366 8.310 0.038 0.000 0.484 24 P HA 0.144 4.573 4.420 0.015 0.000 0.270 24 P C -0.391 176.892 177.300 -0.028 0.000 1.242 24 P CA -0.311 62.787 63.100 -0.003 0.000 0.768 24 P CB 0.944 32.635 31.700 -0.015 0.000 0.820 25 K N 3.471 123.862 120.400 -0.014 0.000 2.113 25 K HA -0.224 4.085 4.320 -0.018 0.000 0.208 25 K C 0.755 177.337 176.600 -0.029 0.000 1.047 25 K CA 1.404 57.680 56.287 -0.018 0.000 0.928 25 K CB 0.145 32.639 32.500 -0.009 0.000 0.716 25 K HN 0.169 8.417 8.250 -0.004 0.000 0.446 26 K N -0.350 120.030 120.400 -0.032 0.000 2.355 26 K HA -0.036 4.265 4.320 -0.032 0.000 0.270 26 K C -1.261 175.297 176.600 -0.070 0.000 1.003 26 K CA 0.065 56.328 56.287 -0.040 0.000 0.957 26 K CB 0.719 33.201 32.500 -0.030 0.000 0.939 26 K HN -0.579 7.639 8.250 -0.024 0.017 0.482 27 T N 3.925 118.440 114.554 -0.064 0.000 2.897 27 T HA 0.050 4.341 4.350 -0.099 0.000 0.294 27 T C 0.233 174.871 174.700 -0.103 0.000 1.004 27 T CA 0.178 62.229 62.100 -0.082 0.000 1.106 27 T CB 0.545 69.380 68.868 -0.055 0.000 0.949 27 T HN -0.007 8.205 8.240 -0.047 0.000 0.520 28 I N 4.528 125.007 120.570 -0.152 0.000 2.306 28 I HA 0.076 4.168 4.170 -0.129 0.000 0.288 28 I C -0.097 175.963 176.117 -0.094 0.000 1.036 28 I CA -0.254 60.946 61.300 -0.166 0.000 1.221 28 I CB 0.346 38.139 38.000 -0.344 0.000 1.385 28 I HN 0.061 8.173 8.210 -0.164 0.000 0.472 29 C N 7.148 126.415 119.300 -0.054 0.000 2.453 29 C HA -0.213 4.229 4.460 -0.030 0.000 0.277 29 C C -0.560 174.420 174.990 -0.017 0.000 1.262 29 C CA 1.154 60.154 59.018 -0.030 0.000 1.718 29 C CB 0.523 28.252 27.740 -0.019 0.000 2.031 29 C HN 0.499 8.699 8.230 -0.050 0.000 0.480 30 D N -0.149 120.245 120.400 -0.010 0.000 2.505 30 D HA 0.435 5.082 4.640 0.011 0.000 0.242 30 D C -1.837 174.480 176.300 0.029 0.000 1.136 30 D CA -2.120 51.885 54.000 0.009 0.000 0.954 30 D CB 0.724 41.530 40.800 0.010 0.000 1.002 30 D HN -0.252 8.110 8.370 -0.013 0.000 0.512 31 P HA -0.181 4.284 4.420 0.075 0.000 0.226 31 P C 0.784 178.154 177.300 0.116 0.000 1.153 31 P CA 1.404 64.548 63.100 0.073 0.000 0.777 31 P CB 0.313 32.041 31.700 0.047 0.000 0.794 32 E N -0.776 119.463 120.200 0.065 0.000 2.058 32 E HA -0.364 4.047 4.350 0.103 0.000 0.194 32 E C 1.670 178.149 176.600 -0.201 0.000 0.997 32 E CA 3.665 60.066 56.400 0.001 0.000 0.801 32 E CB -0.587 29.128 29.700 0.026 0.000 0.746 32 E HN 0.439 8.784 8.360 0.056 0.049 0.450 33 E N -1.126 119.013 120.200 -0.102 0.000 2.051 33 E HA -0.214 3.988 4.350 -0.246 0.000 0.189 33 E C 2.072 178.612 176.600 -0.099 0.000 0.979 33 E CA 2.281 58.598 56.400 -0.139 0.000 0.803 33 E CB -0.205 29.455 29.700 -0.066 0.000 0.761 33 E HN -0.712 7.631 8.360 -0.029 0.000 0.451 34 F N 1.539 121.415 119.950 -0.123 0.000 2.154 34 F HA -0.385 4.093 4.527 -0.081 0.000 0.301 34 F C 1.676 177.418 175.800 -0.097 0.000 1.087 34 F CA 3.442 61.389 58.000 -0.087 0.000 1.274 34 F CB 0.025 38.997 39.000 -0.047 0.000 1.009 34 F HN -0.824 7.580 8.300 0.174 0.000 0.485 35 L N -1.643 119.628 121.223 0.079 0.000 1.993 35 L HA -0.526 3.855 4.340 0.069 0.000 0.206 35 L C 1.585 178.326 176.870 -0.215 0.000 1.074 35 L CA 3.318 58.167 54.840 0.015 0.000 0.746 35 L CB -0.254 41.932 42.059 0.211 0.000 0.896 35 L HN 0.166 8.460 8.230 0.134 0.016 0.435 36 K N -0.809 119.261 120.400 -0.550 0.000 2.077 36 K HA -0.494 3.550 4.320 -0.461 0.000 0.213 36 K C 3.094 179.519 176.600 -0.292 0.000 1.051 36 K CA 3.506 59.447 56.287 -0.576 0.000 0.929 36 K CB -0.348 31.677 32.500 -0.791 0.000 0.715 36 K HN -0.562 7.238 8.250 -0.749 0.000 0.451 37 S N -1.730 113.797 115.700 -0.288 0.000 2.383 37 S HA -0.227 4.126 4.470 -0.195 0.000 0.227 37 S C 1.714 176.168 174.600 -0.244 0.000 1.026 37 S CA 3.314 61.371 58.200 -0.238 0.000 0.981 37 S CB -0.464 62.595 63.200 -0.235 0.000 0.818 37 S HN 0.070 8.189 8.310 -0.313 0.003 0.472 38 S N 2.734 118.231 115.700 -0.338 0.000 2.348 38 S HA -0.261 4.005 4.470 -0.341 0.000 0.221 38 S C 2.147 176.646 174.600 -0.167 0.000 1.033 38 S CA 3.346 61.347 58.200 -0.331 0.000 1.010 38 S CB 0.054 62.978 63.200 -0.460 0.000 0.891 38 S HN -0.531 7.449 8.310 -0.389 0.097 0.442 39 L N -0.938 120.216 121.223 -0.114 0.000 2.217 39 L HA -0.298 3.998 4.340 -0.073 0.000 0.211 39 L C 0.964 177.825 176.870 -0.016 0.000 1.107 39 L CA 1.657 56.465 54.840 -0.054 0.000 0.783 39 L CB -0.457 41.601 42.059 -0.001 0.000 0.919 39 L HN 0.288 8.445 8.230 -0.122 0.000 0.442 40 K N -0.559 119.821 120.400 -0.033 0.000 1.998 40 K HA -0.543 3.811 4.320 0.057 0.000 0.228 40 K C 2.048 178.711 176.600 0.106 0.000 1.053 40 K CA 3.446 59.750 56.287 0.029 0.000 0.988 40 K CB -0.256 32.224 32.500 -0.033 0.000 0.735 40 K HN -0.103 7.973 8.250 -0.088 0.121 0.448 41 N N -4.154 114.585 118.700 0.065 0.000 2.073 41 N HA -0.325 4.489 4.740 0.124 0.000 0.199 41 N C 0.720 176.282 175.510 0.086 0.000 1.023 41 N CA 3.004 56.104 53.050 0.083 0.000 0.880 41 N CB 0.300 38.810 38.487 0.038 0.000 1.052 41 N HN -0.287 8.101 8.380 0.012 0.000 0.449 42 G N -3.866 104.968 108.800 0.058 0.000 2.284 42 G HA2 -0.298 3.759 3.960 0.051 0.000 0.216 42 G HA3 -0.298 3.785 3.960 0.094 -0.066 0.216 42 G C 0.813 175.734 174.900 0.036 0.000 1.009 42 G CA 0.473 45.609 45.100 0.061 0.000 0.625 42 G HN -0.818 7.493 8.290 0.025 -0.005 0.501 43 V N 2.049 122.014 119.914 0.085 0.000 2.568 43 V HA -0.366 3.937 4.120 0.306 0.000 0.253 43 V C 0.539 176.642 176.094 0.014 0.000 1.072 43 V CA 2.747 65.151 62.300 0.173 0.000 1.084 43 V CB -0.145 31.816 31.823 0.229 0.000 0.676 43 V HN -0.129 8.035 8.190 0.084 0.077 0.469 44 V N -2.158 117.727 119.914 -0.049 0.000 2.515 44 V HA -0.326 3.742 4.120 -0.088 0.000 0.250 44 V C 2.086 178.034 176.094 -0.244 0.000 1.058 44 V CA 4.111 66.340 62.300 -0.119 0.000 1.064 44 V CB -0.580 31.177 31.823 -0.110 0.000 0.675 44 V HN 0.104 8.249 8.190 -0.028 0.027 0.461 45 L N -0.361 120.676 121.223 -0.309 0.000 2.068 45 L HA -0.290 3.629 4.340 -0.702 0.000 0.204 45 L C 1.718 178.301 176.870 -0.480 0.000 1.076 45 L CA 3.018 57.486 54.840 -0.619 0.000 0.753 45 L CB -0.284 41.294 42.059 -0.802 0.000 0.910 45 L HN -0.647 7.332 8.230 -0.210 0.124 0.439 46 C N -2.133 116.965 119.300 -0.336 0.000 2.401 46 C HA -0.467 3.920 4.460 -0.123 0.000 0.276 46 C C 2.106 176.712 174.990 -0.640 0.000 1.233 46 C CA 4.439 63.186 59.018 -0.451 0.000 1.753 46 C CB -1.517 25.753 27.740 -0.785 0.000 2.029 46 C HN -0.093 7.978 8.230 -0.266 0.000 0.478 47 K N -0.932 119.063 120.400 -0.676 0.000 2.097 47 K HA -0.297 3.741 4.320 -0.469 0.000 0.205 47 K C 2.071 178.526 176.600 -0.241 0.000 1.050 47 K CA 2.920 58.955 56.287 -0.420 0.000 0.938 47 K CB -0.275 32.105 32.500 -0.199 0.000 0.718 47 K HN -0.822 7.062 8.250 -0.599 0.006 0.442 48 L N 0.389 121.458 121.223 -0.257 0.000 1.933 48 L HA -0.353 3.832 4.340 -0.258 0.000 0.220 48 L C 1.332 178.144 176.870 -0.096 0.000 1.078 48 L CA 3.148 57.847 54.840 -0.235 0.000 0.773 48 L CB -0.441 41.414 42.059 -0.341 0.000 0.890 48 L HN -0.785 7.166 8.230 -0.312 0.091 0.434 49 I N -1.339 119.267 120.570 0.060 0.000 2.185 49 I HA -0.652 3.620 4.170 0.169 0.000 0.246 49 I C 1.249 177.386 176.117 0.034 0.000 1.088 49 I CA 3.368 64.756 61.300 0.148 0.000 1.347 49 I CB -0.384 37.774 38.000 0.264 0.000 1.041 49 I HN -0.470 7.795 8.210 0.091 0.000 0.415 50 N N -1.269 117.415 118.700 -0.026 0.000 2.132 50 N HA -0.426 4.309 4.740 -0.009 0.000 0.191 50 N C 1.640 177.143 175.510 -0.012 0.000 1.015 50 N CA 3.431 56.462 53.050 -0.031 0.000 0.864 50 N CB 0.060 38.504 38.487 -0.072 0.000 1.006 50 N HN -0.520 7.815 8.380 -0.065 0.006 0.430 51 R N -1.465 119.018 120.500 -0.029 0.000 2.093 51 R HA -0.128 4.208 4.340 -0.007 0.000 0.224 51 R C 2.529 178.833 176.300 0.006 0.000 1.101 51 R CA 1.625 57.713 56.100 -0.020 0.000 0.979 51 R CB -0.182 30.085 30.300 -0.054 0.000 0.877 51 R HN -0.364 7.746 8.270 -0.057 0.127 0.441 52 L N -2.169 119.066 121.223 0.020 0.000 2.017 52 L HA -0.286 4.101 4.340 0.078 0.000 0.208 52 L C 0.865 177.768 176.870 0.055 0.000 1.073 52 L CA 2.390 57.270 54.840 0.066 0.000 0.745 52 L CB 0.317 42.447 42.059 0.118 0.000 0.894 52 L HN -0.351 7.802 8.230 0.005 0.080 0.432 53 M N -5.167 114.456 119.600 0.040 0.000 2.464 53 M HA 0.365 4.863 4.480 0.030 0.000 0.308 53 M C -2.893 173.419 176.300 0.020 0.000 1.127 53 M CA -2.695 52.622 55.300 0.028 0.000 0.913 53 M CB 3.043 35.657 32.600 0.022 0.000 1.689 53 M HN -0.061 8.251 8.290 0.037 0.000 0.445 54 P HA 0.005 4.437 4.420 0.020 0.000 0.269 54 P C 0.381 177.691 177.300 0.017 0.000 1.252 54 P CA 0.505 63.616 63.100 0.018 0.000 0.780 54 P CB -1.006 30.704 31.700 0.017 0.000 0.829 55 G N 5.641 114.453 108.800 0.020 0.000 2.452 55 G HA2 -0.298 3.680 3.960 0.030 0.000 0.275 55 G HA3 -0.298 3.673 3.960 0.018 0.000 0.275 55 G C -0.651 174.258 174.900 0.014 0.000 1.131 55 G CA 0.046 45.159 45.100 0.021 0.000 1.031 55 G HN 0.358 8.662 8.290 0.023 0.000 0.511 56 S N -0.453 115.255 115.700 0.012 0.000 2.427 56 S HA 0.004 4.469 4.470 -0.009 0.000 0.224 56 S C -0.998 173.603 174.600 0.003 0.000 1.047 56 S CA 1.735 59.935 58.200 -0.001 0.000 0.953 56 S CB 1.052 64.252 63.200 0.000 0.000 0.824 56 S HN 0.125 8.445 8.310 0.016 0.000 0.502 57 V N -0.077 119.849 119.914 0.020 0.000 2.409 57 V HA 0.072 4.216 4.120 0.040 0.000 0.291 57 V C 0.030 176.186 176.094 0.103 0.000 1.020 57 V CA -1.212 61.119 62.300 0.051 0.000 0.848 57 V CB 0.840 32.675 31.823 0.019 0.000 0.990 57 V HN -0.432 7.770 8.190 0.022 0.000 0.430 58 E N 6.411 126.664 120.200 0.089 0.000 2.072 58 E HA -0.158 4.233 4.350 0.069 0.000 0.191 58 E C -0.503 176.167 176.600 0.116 0.000 0.985 58 E CA 1.860 58.309 56.400 0.082 0.000 0.801 58 E CB 0.518 30.250 29.700 0.053 0.000 0.750 58 E HN 0.370 8.772 8.360 0.070 0.000 0.452 59 K N -2.859 117.639 120.400 0.164 0.000 2.578 59 K HA 0.130 4.564 4.320 0.189 0.000 0.263 59 K C -2.155 174.580 176.600 0.225 0.000 0.973 59 K CA -0.049 56.334 56.287 0.159 0.000 0.909 59 K CB 1.029 33.556 32.500 0.045 0.000 1.326 59 K HN -0.516 7.832 8.250 0.164 0.000 0.440 60 F N -1.550 118.408 119.950 0.013 0.000 2.639 60 F HA 0.650 5.312 4.527 0.015 -0.126 0.339 60 F C -1.114 174.690 175.800 0.007 0.000 1.071 60 F CA -3.637 54.372 58.000 0.015 0.000 0.994 60 F CB 1.875 40.890 39.000 0.024 0.000 1.341 60 F HN -0.456 7.885 8.300 0.069 0.000 0.498 61 C N 1.442 120.767 119.300 0.042 0.000 2.281 61 C HA 0.077 4.442 4.460 -0.158 0.000 0.336 61 C C -0.037 174.909 174.990 -0.074 0.000 1.217 61 C CA -0.475 58.502 59.018 -0.069 0.000 1.730 61 C CB 0.975 28.721 27.740 0.010 0.000 2.338 61 C HN 0.037 8.716 8.230 0.233 -0.309 0.521 62 L N 5.701 126.788 121.223 -0.226 0.000 2.005 62 L HA -0.084 4.224 4.340 -0.053 0.000 0.207 62 L C 0.177 177.031 176.870 -0.026 0.000 1.072 62 L CA 2.133 56.893 54.840 -0.133 0.000 0.744 62 L CB 0.291 42.237 42.059 -0.188 0.000 0.895 62 L HN 0.300 8.358 8.230 -0.287 0.000 0.433 63 D N -2.873 117.503 120.400 -0.040 0.000 2.412 63 D HA 0.308 4.947 4.640 -0.001 0.000 0.276 63 D C -2.162 174.132 176.300 -0.010 0.000 1.196 63 D CA -3.208 50.782 54.000 -0.016 0.000 0.905 63 D CB 1.379 42.166 40.800 -0.021 0.000 1.081 63 D HN -0.119 8.210 8.370 -0.069 0.000 0.502 64 P HA 0.048 4.468 4.420 0.000 0.000 0.269 64 P C -0.451 176.857 177.300 0.013 0.000 1.252 64 P CA -0.204 62.902 63.100 0.010 0.000 0.780 64 P CB 0.092 31.808 31.700 0.027 0.000 0.829 65 Q N 2.752 122.556 119.800 0.006 0.000 2.302 65 Q HA 0.006 4.352 4.340 0.011 0.000 0.202 65 Q C 0.710 176.721 176.000 0.017 0.000 0.936 65 Q CA 0.807 56.616 55.803 0.009 0.000 0.886 65 Q CB 1.110 29.849 28.738 0.002 0.000 0.986 65 Q HN 0.415 8.685 8.270 -0.001 0.000 0.487 66 T N -3.755 110.808 114.554 0.014 0.000 2.940 66 T HA 0.362 4.729 4.350 0.029 0.000 0.288 66 T C -0.276 174.431 174.700 0.012 0.000 1.045 66 T CA -2.408 59.702 62.100 0.017 0.000 1.018 66 T CB 2.832 71.703 68.868 0.005 0.000 1.151 66 T HN -0.745 7.669 8.240 0.007 -0.170 0.529 67 E N 1.478 121.684 120.200 0.011 0.000 2.017 67 E HA -0.387 3.934 4.350 -0.048 0.000 0.193 67 E C 1.518 178.035 176.600 -0.139 0.000 0.997 67 E CA 3.765 60.126 56.400 -0.065 0.000 0.804 67 E CB -0.290 29.386 29.700 -0.040 0.000 0.757 67 E HN 0.656 9.032 8.360 0.027 0.000 0.448 68 A N -0.939 121.829 122.820 -0.086 0.000 2.009 68 A HA -0.283 3.980 4.320 -0.095 0.000 0.222 68 A C 2.230 179.778 177.584 -0.061 0.000 1.175 68 A CA 2.903 54.896 52.037 -0.074 0.000 0.651 68 A CB -1.121 17.856 19.000 -0.039 0.000 0.815 68 A HN 0.293 8.411 8.150 -0.054 0.000 0.459 69 D N -2.410 117.964 120.400 -0.044 0.000 2.120 69 D HA -0.136 4.496 4.640 -0.012 0.000 0.202 69 D C 1.578 177.869 176.300 -0.015 0.000 0.972 69 D CA 2.860 56.849 54.000 -0.019 0.000 0.837 69 D CB -0.234 40.561 40.800 -0.008 0.000 0.989 69 D HN -0.442 7.764 8.370 -0.039 0.141 0.469 70 C N 0.129 119.407 119.300 -0.037 0.000 2.413 70 C HA -0.275 4.276 4.460 0.032 -0.072 0.277 70 C C 2.126 177.081 174.990 -0.059 0.000 1.228 70 C CA 3.137 62.142 59.018 -0.022 0.000 1.731 70 C CB -0.956 26.786 27.740 0.002 0.000 2.042 70 C HN -0.427 7.694 8.230 -0.048 0.081 0.468 71 I N -1.058 119.404 120.570 -0.181 0.000 2.208 71 I HA -0.516 3.579 4.170 -0.124 0.000 0.245 71 I C 1.666 177.768 176.117 -0.026 0.000 1.097 71 I CA 3.601 64.814 61.300 -0.144 0.000 1.363 71 I CB -1.260 36.614 38.000 -0.210 0.000 1.051 71 I HN 0.255 8.309 8.210 -0.261 0.000 0.413 72 N N -0.634 118.055 118.700 -0.018 0.000 2.094 72 N HA -0.384 4.366 4.740 0.018 0.000 0.191 72 N C 2.350 177.902 175.510 0.071 0.000 1.023 72 N CA 3.193 56.258 53.050 0.024 0.000 0.857 72 N CB -0.714 37.787 38.487 0.022 0.000 1.013 72 N HN -0.514 7.839 8.380 -0.044 0.000 0.426 73 N N 0.390 119.144 118.700 0.090 0.000 2.013 73 N HA -0.263 4.713 4.740 0.190 -0.121 0.195 73 N C 2.227 177.819 175.510 0.137 0.000 1.051 73 N CA 2.802 55.937 53.050 0.141 0.000 0.851 73 N CB -0.315 38.260 38.487 0.147 0.000 1.044 73 N HN -0.735 7.586 8.380 0.064 0.097 0.422 74 I N 0.777 121.430 120.570 0.139 0.000 2.074 74 I HA -0.663 3.657 4.170 0.251 0.000 0.238 74 I C 1.794 178.028 176.117 0.195 0.000 1.037 74 I CA 4.587 66.014 61.300 0.212 0.000 1.301 74 I CB -0.447 37.698 38.000 0.242 0.000 1.016 74 I HN -0.666 7.612 8.210 0.113 0.000 0.400 75 N N -0.610 118.159 118.700 0.115 0.000 2.036 75 N HA -0.487 4.272 4.740 0.032 0.000 0.199 75 N C 2.050 177.586 175.510 0.042 0.000 1.036 75 N CA 3.725 56.808 53.050 0.055 0.000 0.870 75 N CB -0.373 38.134 38.487 0.033 0.000 1.055 75 N HN -0.486 7.955 8.380 0.100 0.000 0.436 76 D N -0.284 120.158 120.400 0.071 0.000 2.160 76 D HA -0.381 4.279 4.640 0.033 0.000 0.189 76 D C 2.108 178.439 176.300 0.051 0.000 1.003 76 D CA 3.111 57.149 54.000 0.063 0.000 0.846 76 D CB -0.484 40.378 40.800 0.104 0.000 0.949 76 D HN -0.505 7.916 8.370 0.084 0.000 0.446 77 F N 0.825 120.745 119.950 -0.051 0.000 2.085 77 F HA -0.434 4.037 4.527 -0.094 0.000 0.299 77 F C 2.129 177.878 175.800 -0.084 0.000 1.096 77 F CA 2.910 60.867 58.000 -0.073 0.000 1.227 77 F CB -0.134 38.840 39.000 -0.045 0.000 0.983 77 F HN -0.613 7.827 8.300 0.234 0.000 0.482 78 L N -2.490 118.540 121.223 -0.321 0.000 2.043 78 L HA -0.484 3.419 4.340 -0.728 0.000 0.212 78 L C 1.731 178.395 176.870 -0.344 0.000 1.075 78 L CA 3.170 57.735 54.840 -0.459 0.000 0.752 78 L CB -0.855 41.032 42.059 -0.286 0.000 0.891 78 L HN -0.390 7.741 8.230 -0.037 0.077 0.432 79 K N -2.671 117.608 120.400 -0.202 0.000 2.173 79 K HA -0.412 3.832 4.320 -0.126 0.000 0.207 79 K C 2.151 178.654 176.600 -0.162 0.000 1.046 79 K CA 2.963 59.166 56.287 -0.140 0.000 0.929 79 K CB -0.548 31.908 32.500 -0.074 0.000 0.720 79 K HN -0.177 7.886 8.250 -0.145 0.101 0.453 80 G N -3.588 105.080 108.800 -0.220 0.000 2.492 80 G HA2 0.009 3.894 3.960 -0.124 0.000 0.214 80 G HA3 0.009 3.866 3.960 -0.171 0.000 0.214 80 G C 1.467 176.215 174.900 -0.253 0.000 1.147 80 G CA 1.086 46.070 45.100 -0.194 0.000 0.809 80 G HN -0.346 7.644 8.290 -0.264 0.141 0.533 81 C N 3.276 122.309 119.300 -0.445 0.000 2.422 81 C HA -0.347 3.924 4.460 -0.315 0.000 0.279 81 C C 2.007 176.860 174.990 -0.229 0.000 1.305 81 C CA 4.127 62.905 59.018 -0.400 0.000 1.757 81 C CB -0.760 26.618 27.740 -0.603 0.000 1.962 81 C HN -0.299 7.469 8.230 -0.609 0.096 0.499 82 A N -1.443 121.251 122.820 -0.209 0.000 2.084 82 A HA -0.264 3.977 4.320 -0.131 0.000 0.221 82 A C 0.972 178.497 177.584 -0.098 0.000 1.161 82 A CA 2.562 54.516 52.037 -0.137 0.000 0.653 82 A CB -0.984 17.944 19.000 -0.120 0.000 0.802 82 A HN -0.142 7.842 8.150 -0.247 0.018 0.457 83 T N -0.502 113.993 114.554 -0.097 0.000 2.896 83 T HA -0.175 4.142 4.350 -0.054 0.000 0.263 83 T C 1.030 175.700 174.700 -0.050 0.000 1.050 83 T CA 3.317 65.379 62.100 -0.063 0.000 1.140 83 T CB 0.253 69.089 68.868 -0.054 0.000 0.877 83 T HN -0.494 7.494 8.240 -0.124 0.178 0.457 84 L N -1.901 119.288 121.223 -0.058 0.000 2.418 84 L HA -0.008 4.319 4.340 -0.022 0.000 0.218 84 L C -0.616 176.231 176.870 -0.038 0.000 1.125 84 L CA 0.595 55.414 54.840 -0.036 0.000 0.835 84 L CB 0.507 42.553 42.059 -0.022 0.000 0.953 84 L HN -0.548 7.524 8.230 -0.083 0.108 0.454 85 Q N -5.169 114.599 119.800 -0.054 0.000 2.470 85 Q HA -0.371 3.934 4.340 -0.058 0.000 0.294 85 Q C -1.122 174.853 176.000 -0.042 0.000 1.356 85 Q CA 0.645 56.418 55.803 -0.049 0.000 0.805 85 Q CB -2.867 25.850 28.738 -0.035 0.000 1.157 85 Q HN -0.441 7.627 8.270 -0.070 0.160 0.431 86 V N -5.017 114.866 119.914 -0.051 0.000 2.881 86 V HA 0.388 4.494 4.120 -0.025 0.000 0.316 86 V C -0.409 175.661 176.094 -0.039 0.000 1.070 86 V CA -2.537 59.743 62.300 -0.034 0.000 0.976 86 V CB 1.384 33.198 31.823 -0.015 0.000 1.038 86 V HN -0.806 7.341 8.190 -0.072 0.000 0.446 87 E N 1.062 121.253 120.200 -0.014 0.000 2.568 87 E HA -0.180 4.162 4.350 -0.014 0.000 0.262 87 E C -0.474 176.119 176.600 -0.012 0.000 0.961 87 E CA 1.079 57.478 56.400 -0.003 0.000 0.945 87 E CB 0.473 30.187 29.700 0.023 0.000 0.924 87 E HN 0.169 8.525 8.360 -0.006 0.000 0.467 88 I N -3.623 116.921 120.570 -0.043 0.000 3.217 88 I HA 0.240 4.274 4.170 -0.228 0.000 0.308 88 I C -1.629 174.478 176.117 -0.018 0.000 1.091 88 I CA -1.268 59.942 61.300 -0.151 0.000 1.013 88 I CB 2.305 40.169 38.000 -0.226 0.000 1.250 88 I HN -0.338 7.854 8.210 -0.030 0.000 0.496 89 F N -4.363 115.613 119.950 0.043 0.000 2.715 89 F HA 0.353 4.903 4.527 0.038 0.000 0.318 89 F C -1.920 173.916 175.800 0.060 0.000 1.141 89 F CA -1.858 56.173 58.000 0.052 0.000 0.950 89 F CB 1.734 40.775 39.000 0.068 0.000 1.374 89 F HN -0.327 7.511 8.300 -0.770 0.000 0.477 90 D N -0.227 120.436 120.400 0.439 0.000 2.253 90 D HA 0.435 5.190 4.640 0.192 0.000 0.249 90 D C -0.656 175.890 176.300 0.409 0.000 1.049 90 D CA -1.788 52.391 54.000 0.298 0.000 0.929 90 D CB 1.466 42.376 40.800 0.183 0.000 1.176 90 D HN -0.220 8.554 8.370 0.417 -0.154 0.437 91 P HA -0.066 4.567 4.420 0.355 0.000 0.230 91 P C 0.091 177.531 177.300 0.233 0.000 1.158 91 P CA 1.679 64.934 63.100 0.259 0.000 0.769 91 P CB 0.478 32.264 31.700 0.142 0.000 0.807 92 D N -2.801 117.721 120.400 0.204 0.000 2.277 92 D HA -0.161 4.639 4.640 0.267 0.000 0.209 92 D C 1.249 177.641 176.300 0.154 0.000 0.970 92 D CA 2.705 56.822 54.000 0.196 0.000 0.874 92 D CB -0.003 40.884 40.800 0.145 0.000 0.982 92 D HN 0.043 8.458 8.370 0.192 0.070 0.504 93 D N -0.525 119.956 120.400 0.136 0.000 2.178 93 D HA -0.211 4.471 4.640 0.070 0.000 0.201 93 D C 1.677 177.997 176.300 0.034 0.000 0.980 93 D CA 3.099 57.147 54.000 0.079 0.000 0.842 93 D CB -0.196 40.653 40.800 0.081 0.000 0.948 93 D HN -0.526 7.946 8.370 0.170 0.000 0.472 94 L N -2.301 118.940 121.223 0.031 0.000 2.189 94 L HA -0.101 4.223 4.340 -0.027 0.000 0.199 94 L C 0.718 177.626 176.870 0.063 0.000 1.074 94 L CA 1.629 56.464 54.840 -0.008 0.000 0.783 94 L CB 0.117 42.123 42.059 -0.089 0.000 0.955 94 L HN -0.854 7.411 8.230 0.101 0.025 0.460 95 Y N -1.982 118.326 120.300 0.014 0.000 2.070 95 Y HA -0.452 4.097 4.550 -0.001 0.000 0.280 95 Y C 1.439 177.335 175.900 -0.006 0.000 1.148 95 Y CA 2.781 60.887 58.100 0.010 0.000 1.125 95 Y CB 0.219 38.700 38.460 0.035 0.000 0.975 95 Y HN -0.654 7.792 8.280 0.275 0.000 0.492 96 S N -2.801 112.858 115.700 -0.069 0.000 2.345 96 S HA -0.182 4.079 4.470 -0.349 0.000 0.219 96 S C 0.310 174.834 174.600 -0.127 0.000 1.031 96 S CA 2.028 60.130 58.200 -0.162 0.000 0.984 96 S CB 1.055 64.247 63.200 -0.013 0.000 0.874 96 S HN -0.399 7.897 8.310 0.150 0.103 0.451 97 G N -1.099 107.669 108.800 -0.055 0.000 2.455 97 G HA2 -0.159 3.886 3.960 -0.041 0.000 0.169 97 G HA3 -0.159 3.746 3.960 -0.092 0.000 0.169 97 G C -0.885 174.005 174.900 -0.016 0.000 1.074 97 G CA -0.044 45.024 45.100 -0.053 0.000 0.796 97 G HN -0.578 7.707 8.290 -0.008 0.000 0.489 98 V N -1.349 118.575 119.914 0.016 0.000 2.492 98 V HA -0.115 4.014 4.120 0.015 0.000 0.241 98 V C -0.480 175.641 176.094 0.045 0.000 1.041 98 V CA 1.152 63.468 62.300 0.027 0.000 1.057 98 V CB 0.722 32.567 31.823 0.036 0.000 0.711 98 V HN -0.709 7.496 8.190 0.026 0.000 0.468 99 N N -1.614 117.122 118.700 0.060 0.000 2.540 99 N HA 0.200 4.985 4.740 0.075 0.000 0.275 99 N C -1.516 174.051 175.510 0.095 0.000 1.053 99 N CA -0.399 52.693 53.050 0.070 0.000 0.876 99 N CB 1.175 39.694 38.487 0.053 0.000 1.284 99 N HN -0.777 7.637 8.380 0.056 0.000 0.518 100 F N 5.774 125.691 119.950 -0.054 0.000 2.582 100 F HA -0.048 4.393 4.527 -0.142 0.000 0.290 100 F C 0.407 176.177 175.800 -0.050 0.000 1.115 100 F CA 0.969 58.919 58.000 -0.082 0.000 1.445 100 F CB 1.361 40.323 39.000 -0.064 0.000 1.126 100 F HN 0.358 8.786 8.300 0.213 0.000 0.574 101 S N 1.084 116.739 115.700 -0.074 0.000 2.423 101 S HA -0.473 3.886 4.470 -0.186 0.000 0.238 101 S C 1.141 175.638 174.600 -0.171 0.000 1.028 101 S CA 3.432 61.551 58.200 -0.135 0.000 1.000 101 S CB -0.492 62.692 63.200 -0.027 0.000 0.797 101 S HN 0.559 8.905 8.310 0.060 0.000 0.487 102 K N -0.621 119.702 120.400 -0.129 0.000 2.128 102 K HA -0.082 4.227 4.320 -0.017 0.000 0.202 102 K C 2.029 178.592 176.600 -0.062 0.000 1.050 102 K CA 2.391 58.653 56.287 -0.041 0.000 0.966 102 K CB -0.038 32.498 32.500 0.060 0.000 0.759 102 K HN -0.325 7.819 8.250 -0.101 0.045 0.454 103 V N 0.594 120.327 119.914 -0.302 0.000 2.343 103 V HA -0.387 3.515 4.120 -0.363 0.000 0.247 103 V C 2.028 177.916 176.094 -0.343 0.000 1.051 103 V CA 3.267 65.278 62.300 -0.483 0.000 1.036 103 V CB -0.599 30.816 31.823 -0.680 0.000 0.654 103 V HN -0.557 7.357 8.190 -0.327 0.079 0.451 104 L N -1.654 119.125 121.223 -0.739 0.000 2.046 104 L HA -0.360 3.753 4.340 -0.379 0.000 0.208 104 L C 1.352 178.121 176.870 -0.168 0.000 1.077 104 L CA 3.575 58.097 54.840 -0.531 0.000 0.747 104 L CB -0.325 41.303 42.059 -0.719 0.000 0.896 104 L HN 0.322 7.905 8.230 -1.079 0.000 0.432 105 S N 0.086 115.705 115.700 -0.135 0.000 2.338 105 S HA -0.403 4.040 4.470 -0.045 0.000 0.218 105 S C 1.791 176.418 174.600 0.045 0.000 1.032 105 S CA 3.898 62.077 58.200 -0.036 0.000 0.999 105 S CB -0.520 62.662 63.200 -0.029 0.000 0.905 105 S HN -0.664 7.523 8.310 -0.204 0.000 0.439 106 T N 5.013 119.641 114.554 0.122 0.000 2.718 106 T HA -0.370 4.151 4.350 0.127 -0.094 0.266 106 T C 1.830 176.668 174.700 0.230 0.000 1.033 106 T CA 4.561 66.783 62.100 0.202 0.000 1.151 106 T CB -0.375 68.732 68.868 0.397 0.000 0.853 106 T HN 0.003 8.314 8.240 0.118 0.000 0.466 107 L N -1.181 120.198 121.223 0.260 0.000 2.095 107 L HA -0.220 4.389 4.340 0.447 0.000 0.204 107 L C 1.683 178.650 176.870 0.163 0.000 1.080 107 L CA 2.783 57.823 54.840 0.334 0.000 0.759 107 L CB -0.413 41.865 42.059 0.366 0.000 0.914 107 L HN -0.827 7.514 8.230 0.214 0.017 0.439 108 L N -1.365 119.884 121.223 0.043 0.000 2.013 108 L HA -0.555 3.683 4.340 -0.169 0.000 0.212 108 L C 1.957 178.745 176.870 -0.136 0.000 1.073 108 L CA 3.362 58.147 54.840 -0.090 0.000 0.753 108 L CB -0.681 41.340 42.059 -0.064 0.000 0.890 108 L HN -0.811 7.364 8.230 0.059 0.090 0.432 109 A N -2.002 120.788 122.820 -0.049 0.000 1.851 109 A HA -0.417 3.861 4.320 -0.070 0.000 0.216 109 A C 1.781 179.335 177.584 -0.050 0.000 1.195 109 A CA 3.159 55.168 52.037 -0.047 0.000 0.622 109 A CB -0.895 18.099 19.000 -0.009 0.000 0.831 109 A HN -0.250 7.897 8.150 -0.004 0.000 0.444 110 V N -0.951 118.983 119.914 0.032 0.000 2.370 110 V HA -0.616 3.554 4.120 0.083 0.000 0.252 110 V C 1.832 177.942 176.094 0.027 0.000 1.068 110 V CA 4.466 66.832 62.300 0.111 0.000 1.061 110 V CB -0.906 31.105 31.823 0.314 0.000 0.656 110 V HN -0.656 7.581 8.190 0.078 0.000 0.455 111 N N -1.699 116.797 118.700 -0.340 0.000 2.188 111 N HA -0.302 4.005 4.740 -0.722 0.000 0.184 111 N C 2.037 177.277 175.510 -0.449 0.000 1.018 111 N CA 3.393 55.875 53.050 -0.947 0.000 0.858 111 N CB 0.088 37.359 38.487 -2.027 0.000 0.989 111 N HN -0.013 8.160 8.380 -0.324 0.013 0.426 112 K N -0.436 119.790 120.400 -0.291 0.000 2.103 112 K HA -0.160 4.046 4.320 -0.190 0.000 0.204 112 K C 1.619 178.165 176.600 -0.090 0.000 1.052 112 K CA 1.818 58.001 56.287 -0.173 0.000 0.945 112 K CB -0.311 32.111 32.500 -0.131 0.000 0.722 112 K HN -0.265 7.694 8.250 -0.276 0.126 0.443 113 A N -1.601 121.185 122.820 -0.056 0.000 1.929 113 A HA -0.193 4.116 4.320 -0.018 0.000 0.216 113 A C 1.199 178.791 177.584 0.014 0.000 1.176 113 A CA 2.559 54.589 52.037 -0.013 0.000 0.628 113 A CB -0.094 18.909 19.000 0.004 0.000 0.816 113 A HN 0.115 8.139 8.150 -0.066 0.087 0.444 114 T N -3.428 111.151 114.554 0.042 0.000 2.737 114 T HA -0.273 4.130 4.350 0.087 0.000 0.265 114 T C 0.956 175.693 174.700 0.061 0.000 1.038 114 T CA 1.967 64.123 62.100 0.092 0.000 1.144 114 T CB 0.330 69.328 68.868 0.216 0.000 0.866 114 T HN -0.449 7.810 8.240 0.031 0.000 0.434 115 E N 2.701 122.913 120.200 0.020 0.000 2.900 115 E HA -0.305 4.064 4.350 0.032 0.000 0.259 115 E C -0.175 176.433 176.600 0.014 0.000 0.918 115 E CA 1.161 57.566 56.400 0.007 0.000 0.960 115 E CB -0.101 29.573 29.700 -0.042 0.000 0.908 115 E HN -0.655 7.694 8.360 -0.019 0.000 0.511 116 S N 4.543 120.258 115.700 0.025 0.000 2.430 116 S HA -0.095 4.388 4.470 0.020 0.000 0.282 116 S C 0.064 174.669 174.600 0.009 0.000 1.186 116 S CA 0.249 58.461 58.200 0.020 0.000 1.060 116 S CB 0.350 63.566 63.200 0.026 0.000 0.966 116 S HN 0.128 8.459 8.310 0.034 0.000 0.501 117 G N 4.941 113.744 108.800 0.005 0.000 2.558 117 G HA2 0.266 4.225 3.960 -0.002 0.000 0.218 117 G HA3 0.266 4.224 3.960 -0.002 0.000 0.218 117 G C -2.069 172.832 174.900 0.002 0.000 1.567 117 G CA -0.172 44.928 45.100 0.000 0.000 0.950 117 G HN 0.244 8.538 8.290 0.006 0.000 0.517 118 P HA 0.140 4.561 4.420 0.002 0.000 0.271 118 P C -1.135 176.168 177.300 0.005 0.000 1.233 118 P CA 0.181 63.283 63.100 0.003 0.000 0.764 118 P CB 0.625 32.326 31.700 0.002 0.000 0.825 119 S N 3.403 119.106 115.700 0.005 0.000 2.620 119 S HA -0.001 4.474 4.470 0.008 0.000 0.234 119 S C 0.187 174.791 174.600 0.006 0.000 1.064 119 S CA 0.135 58.339 58.200 0.007 0.000 0.920 119 S CB 0.607 63.812 63.200 0.008 0.000 0.826 119 S HN 0.222 8.535 8.310 0.004 0.000 0.557 120 S N 0.679 116.382 115.700 0.005 0.000 2.715 120 S HA -0.137 4.335 4.470 0.004 0.000 0.318 120 S C 0.749 175.352 174.600 0.004 0.000 1.242 120 S CA 0.151 58.353 58.200 0.004 0.000 1.044 120 S CB 0.526 63.728 63.200 0.003 0.000 0.760 120 S HN -0.290 8.022 8.310 0.004 0.000 0.501 121 G N 0.000 108.803 108.800 0.004 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 121 G CA 0.000 45.102 45.100 0.004 0.000 0.502 121 G HN 0.000 8.293 8.290 0.004 0.000 0.925