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 1iyg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEA VLNELVSVED LKNFERKFQS EQAAGSVSKS TQFEYAWCLV DATA SEQUENCE RSKYNEDIRR GIVLLEELLP KGSKEEQRDY VFYLAVGNYR LKEYEKALKY DATA SEQUENCE VRGLLQTEPQ NNQAKELERL IDKAMKKSGP 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 3.966 3.960 0.009 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 S N 2.579 118.286 115.700 0.011 0.000 3.432 2 S HA -0.207 4.270 4.470 0.012 0.000 0.521 2 S C -0.822 173.787 174.600 0.014 0.000 0.696 2 S CA 0.147 58.354 58.200 0.012 0.000 1.382 2 S CB 0.228 63.435 63.200 0.011 0.000 0.981 2 S HN 0.008 8.325 8.310 0.011 0.000 0.813 3 S N 0.317 116.027 115.700 0.016 0.000 3.066 3 S HA -0.195 4.288 4.470 0.021 0.000 0.845 3 S C -0.042 174.570 174.600 0.020 0.000 0.957 3 S CA 0.724 58.936 58.200 0.020 0.000 1.344 3 S CB 0.667 63.880 63.200 0.020 0.000 0.987 3 S HN 0.342 8.661 8.310 0.016 0.000 0.359 4 G N 1.904 110.718 108.800 0.023 0.000 2.593 4 G HA2 0.079 4.051 3.960 0.021 0.000 0.212 4 G HA3 0.079 4.053 3.960 0.024 0.000 0.212 4 G C -0.515 174.403 174.900 0.029 0.000 1.934 4 G CA -0.052 45.062 45.100 0.024 0.000 0.861 4 G HN -0.071 8.234 8.290 0.024 0.000 0.629 5 S N 0.118 115.839 115.700 0.035 0.000 3.527 5 S HA -0.205 4.296 4.470 0.052 0.000 0.409 5 S C -0.137 174.488 174.600 0.041 0.000 0.900 5 S CA -0.008 58.219 58.200 0.045 0.000 1.320 5 S CB 0.125 63.353 63.200 0.048 0.000 0.915 5 S HN 0.080 8.411 8.310 0.035 0.000 0.575 6 S N 0.774 116.498 115.700 0.040 0.000 2.349 6 S HA -0.147 4.340 4.470 0.029 0.000 0.216 6 S C 0.923 175.547 174.600 0.041 0.000 1.033 6 S CA 1.974 60.195 58.200 0.035 0.000 1.021 6 S CB 0.577 63.795 63.200 0.031 0.000 0.968 6 S HN 0.142 8.475 8.310 0.040 0.000 0.426 7 G N -1.674 107.158 108.800 0.053 0.000 4.328 7 G HA2 -0.118 3.881 3.960 0.065 0.000 0.133 7 G HA3 -0.118 3.872 3.960 0.049 0.000 0.133 7 G C -1.427 173.530 174.900 0.096 0.000 1.397 7 G CA 0.319 45.457 45.100 0.064 0.000 1.001 7 G HN -0.084 8.241 8.290 0.057 0.000 0.325 8 M N 1.840 121.489 119.600 0.082 0.000 2.879 8 M HA 0.211 4.783 4.480 0.154 0.000 0.241 8 M C 0.351 176.686 176.300 0.059 0.000 1.523 8 M CA 1.822 57.182 55.300 0.100 0.000 1.195 8 M CB 1.054 33.706 32.600 0.088 0.000 1.277 8 M HN -0.343 7.981 8.290 0.058 0.000 0.557 9 E N 0.867 121.089 120.200 0.037 0.000 2.331 9 E HA -0.285 4.072 4.350 0.011 0.000 0.199 9 E C 1.243 177.861 176.600 0.031 0.000 1.008 9 E CA 2.646 59.060 56.400 0.024 0.000 0.843 9 E CB -0.338 29.374 29.700 0.020 0.000 0.761 9 E HN 0.378 8.759 8.360 0.035 0.000 0.507 10 A N -0.985 121.861 122.820 0.043 0.000 1.973 10 A HA 0.024 4.363 4.320 0.031 0.000 0.210 10 A C 1.455 179.067 177.584 0.048 0.000 1.200 10 A CA 2.485 54.547 52.037 0.042 0.000 0.707 10 A CB -0.544 18.484 19.000 0.046 0.000 0.862 10 A HN -0.062 8.064 8.150 0.053 0.055 0.461 11 V N 0.299 120.259 119.914 0.077 0.000 2.295 11 V HA -0.412 3.768 4.120 0.099 0.000 0.246 11 V C 1.233 177.352 176.094 0.042 0.000 1.049 11 V CA 4.056 66.416 62.300 0.101 0.000 1.024 11 V CB -0.116 31.822 31.823 0.191 0.000 0.648 11 V HN -0.263 7.886 8.190 0.090 0.094 0.447 12 L N -5.179 116.063 121.223 0.032 0.000 2.072 12 L HA -0.280 4.057 4.340 -0.005 0.000 0.205 12 L C 0.863 177.738 176.870 0.009 0.000 1.079 12 L CA 1.956 56.803 54.840 0.011 0.000 0.752 12 L CB -0.181 41.877 42.059 -0.002 0.000 0.906 12 L HN -0.009 8.246 8.230 0.041 0.000 0.436 13 N N -2.657 116.052 118.700 0.016 0.000 2.013 13 N HA -0.230 4.521 4.740 0.019 0.000 0.195 13 N C 0.122 175.623 175.510 -0.015 0.000 1.051 13 N CA 2.406 55.462 53.050 0.010 0.000 0.851 13 N CB 0.373 38.868 38.487 0.014 0.000 1.044 13 N HN -0.821 7.511 8.380 0.023 0.061 0.422 14 E N -0.694 119.496 120.200 -0.017 0.000 2.414 14 E HA -0.119 4.211 4.350 -0.033 0.000 0.263 14 E C -1.190 175.355 176.600 -0.092 0.000 1.000 14 E CA 0.879 57.256 56.400 -0.039 0.000 0.914 14 E CB 0.953 30.641 29.700 -0.020 0.000 0.948 14 E HN -0.012 8.237 8.360 -0.001 0.110 0.444 15 L N -0.765 120.394 121.223 -0.106 0.000 2.279 15 L HA 0.434 4.685 4.340 -0.236 -0.052 0.262 15 L C -0.562 176.200 176.870 -0.179 0.000 1.019 15 L CA -1.866 52.874 54.840 -0.167 0.000 0.823 15 L CB 1.817 43.799 42.059 -0.128 0.000 1.358 15 L HN -0.070 8.114 8.230 -0.077 0.000 0.432 16 V N -1.030 118.733 119.914 -0.251 0.000 3.237 16 V HA -0.123 3.867 4.120 -0.216 0.000 0.305 16 V C -0.687 175.334 176.094 -0.121 0.000 1.096 16 V CA 1.112 63.275 62.300 -0.229 0.000 1.130 16 V CB 1.399 33.021 31.823 -0.335 0.000 1.048 16 V HN -0.503 7.405 8.190 -0.312 0.095 0.484 17 S N 1.904 117.560 115.700 -0.074 0.000 2.502 17 S HA 0.283 4.731 4.470 -0.036 0.000 0.304 17 S C 0.011 174.601 174.600 -0.015 0.000 1.097 17 S CA -1.134 57.046 58.200 -0.033 0.000 1.045 17 S CB 2.010 65.203 63.200 -0.011 0.000 1.019 17 S HN -0.047 8.225 8.310 -0.064 0.000 0.481 18 V N 7.436 127.338 119.914 -0.020 0.000 2.250 18 V HA -0.590 3.512 4.120 -0.030 0.000 0.253 18 V C 1.214 177.316 176.094 0.012 0.000 1.065 18 V CA 4.820 67.110 62.300 -0.017 0.000 1.039 18 V CB 0.278 32.085 31.823 -0.026 0.000 0.647 18 V HN 0.719 8.896 8.190 -0.021 0.000 0.446 19 E N -2.419 117.789 120.200 0.012 0.000 2.136 19 E HA -0.442 3.916 4.350 0.013 0.000 0.202 19 E C 2.431 179.057 176.600 0.043 0.000 1.019 19 E CA 3.953 60.365 56.400 0.020 0.000 0.819 19 E CB -0.579 29.129 29.700 0.014 0.000 0.739 19 E HN 0.513 8.888 8.360 0.005 -0.012 0.458 20 D N -0.392 120.051 120.400 0.072 0.000 2.106 20 D HA -0.140 4.567 4.640 0.111 0.000 0.203 20 D C 2.362 178.834 176.300 0.287 0.000 0.977 20 D CA 2.815 56.914 54.000 0.165 0.000 0.844 20 D CB -0.086 40.832 40.800 0.198 0.000 1.002 20 D HN -0.064 8.229 8.370 0.052 0.107 0.461 21 L N 0.888 122.220 121.223 0.183 0.000 2.064 21 L HA -0.494 3.972 4.340 0.210 0.000 0.216 21 L C 1.539 178.543 176.870 0.225 0.000 1.077 21 L CA 3.528 58.470 54.840 0.171 0.000 0.766 21 L CB -0.518 41.545 42.059 0.007 0.000 0.890 21 L HN 0.474 8.640 8.230 0.081 0.113 0.435 22 K N -2.045 118.430 120.400 0.125 0.000 2.026 22 K HA -0.304 4.067 4.320 0.084 0.000 0.208 22 K C 2.658 179.305 176.600 0.078 0.000 1.048 22 K CA 3.281 59.617 56.287 0.083 0.000 0.929 22 K CB -1.007 31.514 32.500 0.035 0.000 0.713 22 K HN 0.807 8.985 8.250 0.086 0.123 0.439 23 N N -0.260 118.473 118.700 0.054 0.000 2.094 23 N HA -0.266 4.441 4.740 -0.053 0.000 0.191 23 N C 2.639 178.100 175.510 -0.082 0.000 1.023 23 N CA 2.993 56.007 53.050 -0.060 0.000 0.857 23 N CB -0.418 37.964 38.487 -0.175 0.000 1.013 23 N HN -0.641 7.690 8.380 0.071 0.092 0.426 24 F N -0.175 119.816 119.950 0.069 0.000 2.118 24 F HA -0.267 4.323 4.527 0.106 0.000 0.293 24 F C 1.921 177.763 175.800 0.071 0.000 1.102 24 F CA 4.103 62.170 58.000 0.112 0.000 1.247 24 F CB 0.053 39.155 39.000 0.171 0.000 1.017 24 F HN 0.226 8.674 8.300 0.372 0.075 0.475 25 E N -0.233 120.123 120.200 0.259 0.000 2.233 25 E HA -0.498 3.543 4.350 -0.514 0.000 0.199 25 E C 2.449 179.039 176.600 -0.017 0.000 1.004 25 E CA 3.487 59.863 56.400 -0.039 0.000 0.819 25 E CB -0.211 29.539 29.700 0.083 0.000 0.738 25 E HN 0.761 9.209 8.360 0.365 0.131 0.478 26 R N -1.627 118.893 120.500 0.034 0.000 2.062 26 R HA -0.254 4.087 4.340 0.001 0.000 0.229 26 R C 1.800 178.109 176.300 0.015 0.000 1.128 26 R CA 3.618 59.725 56.100 0.011 0.000 0.960 26 R CB -0.213 30.086 30.300 -0.002 0.000 0.855 26 R HN 0.166 8.347 8.270 0.061 0.126 0.432 27 K N -0.235 120.189 120.400 0.040 0.000 2.026 27 K HA -0.308 4.022 4.320 0.017 0.000 0.208 27 K C 2.383 179.026 176.600 0.073 0.000 1.048 27 K CA 3.404 59.722 56.287 0.052 0.000 0.929 27 K CB -0.468 32.074 32.500 0.070 0.000 0.713 27 K HN -0.726 7.472 8.250 0.045 0.079 0.439 28 F N 0.367 120.269 119.950 -0.080 0.000 2.065 28 F HA -0.474 4.019 4.527 -0.058 0.000 0.298 28 F C 1.833 177.550 175.800 -0.138 0.000 1.112 28 F CA 4.168 62.081 58.000 -0.144 0.000 1.212 28 F CB 0.045 38.790 39.000 -0.425 0.000 0.975 28 F HN 0.274 8.707 8.300 0.221 0.000 0.476 29 Q N -1.781 118.002 119.800 -0.027 0.000 1.993 29 Q HA -0.476 3.787 4.340 -0.128 0.000 0.202 29 Q C 2.383 178.325 176.000 -0.098 0.000 0.984 29 Q CA 3.232 58.987 55.803 -0.080 0.000 0.837 29 Q CB -0.199 28.523 28.738 -0.028 0.000 0.902 29 Q HN -0.280 8.012 8.270 0.038 0.000 0.423 30 S N -0.415 115.251 115.700 -0.057 0.000 2.369 30 S HA -0.399 4.044 4.470 -0.046 0.000 0.225 30 S C 2.262 176.820 174.600 -0.070 0.000 1.043 30 S CA 3.467 61.636 58.200 -0.050 0.000 1.074 30 S CB -0.336 62.847 63.200 -0.029 0.000 0.962 30 S HN 0.407 8.586 8.310 -0.033 0.111 0.433 31 E N -0.925 119.229 120.200 -0.077 0.000 2.147 31 E HA -0.449 3.868 4.350 -0.055 0.000 0.199 31 E C 2.159 178.681 176.600 -0.130 0.000 1.005 31 E CA 3.182 59.530 56.400 -0.087 0.000 0.810 31 E CB -0.488 29.165 29.700 -0.079 0.000 0.736 31 E HN 0.428 8.635 8.360 -0.059 0.118 0.460 32 Q N -0.812 118.871 119.800 -0.195 0.000 1.993 32 Q HA -0.233 3.978 4.340 -0.215 0.000 0.202 32 Q C 2.630 178.561 176.000 -0.116 0.000 0.984 32 Q CA 2.793 58.475 55.803 -0.201 0.000 0.837 32 Q CB -0.155 28.428 28.738 -0.258 0.000 0.902 32 Q HN -0.440 7.572 8.270 -0.223 0.124 0.423 33 A N -1.829 120.936 122.820 -0.092 0.000 2.172 33 A HA -0.125 4.161 4.320 -0.056 0.000 0.216 33 A C 1.308 178.862 177.584 -0.050 0.000 1.154 33 A CA 1.712 53.713 52.037 -0.060 0.000 0.701 33 A CB -0.786 18.185 19.000 -0.048 0.000 0.789 33 A HN -0.166 7.926 8.150 -0.097 0.000 0.465 34 A N -3.135 119.651 122.820 -0.056 0.000 1.929 34 A HA -0.202 4.099 4.320 -0.033 0.000 0.216 34 A C 0.122 177.684 177.584 -0.037 0.000 1.176 34 A CA 1.786 53.798 52.037 -0.041 0.000 0.628 34 A CB 0.630 19.606 19.000 -0.040 0.000 0.816 34 A HN 0.003 7.989 8.150 -0.072 0.121 0.444 35 G N -3.793 104.978 108.800 -0.047 0.000 3.724 35 G HA2 -0.096 3.843 3.960 -0.034 0.000 0.212 35 G HA3 -0.096 3.846 3.960 -0.030 0.000 0.212 35 G C -1.320 173.552 174.900 -0.047 0.000 0.928 35 G CA 0.090 45.166 45.100 -0.038 0.000 0.879 35 G HN -0.421 7.734 8.290 -0.063 0.097 0.424 36 S N -0.626 115.037 115.700 -0.062 0.000 2.697 36 S HA 0.016 4.430 4.470 -0.093 0.000 0.313 36 S C -1.897 172.648 174.600 -0.091 0.000 0.954 36 S CA 0.042 58.197 58.200 -0.074 0.000 0.831 36 S CB 1.358 64.533 63.200 -0.042 0.000 1.030 36 S HN -0.363 7.908 8.310 -0.066 0.000 0.466 37 V N 3.248 123.069 119.914 -0.156 0.000 2.585 37 V HA -0.117 3.903 4.120 -0.166 0.000 0.296 37 V C -0.326 175.739 176.094 -0.048 0.000 1.035 37 V CA 0.835 63.025 62.300 -0.184 0.000 1.084 37 V CB 0.581 32.129 31.823 -0.458 0.000 0.953 37 V HN 0.186 8.262 8.190 -0.190 0.000 0.483 38 S N 6.200 121.908 115.700 0.014 0.000 2.537 38 S HA 0.129 4.628 4.470 0.049 0.000 0.275 38 S C 1.017 175.697 174.600 0.134 0.000 1.272 38 S CA -1.058 57.182 58.200 0.067 0.000 1.050 38 S CB 1.191 64.434 63.200 0.071 0.000 0.961 38 S HN -0.064 8.255 8.310 0.014 0.000 0.496 39 K N 7.939 128.418 120.400 0.132 0.000 2.144 39 K HA -0.454 4.143 4.320 0.186 -0.165 0.209 39 K C 1.246 177.995 176.600 0.248 0.000 1.047 39 K CA 3.297 59.690 56.287 0.177 0.000 0.927 39 K CB -1.210 31.377 32.500 0.145 0.000 0.716 39 K HN 0.664 8.974 8.250 0.100 0.000 0.454 40 S N 0.144 115.976 115.700 0.219 0.000 2.414 40 S HA -0.412 4.224 4.470 0.276 0.000 0.225 40 S C 2.046 176.867 174.600 0.368 0.000 1.041 40 S CA 3.281 61.642 58.200 0.268 0.000 1.114 40 S CB -0.942 62.377 63.200 0.199 0.000 1.064 40 S HN 0.033 8.435 8.310 0.166 0.008 0.420 41 T N 5.366 120.117 114.554 0.329 0.000 2.759 41 T HA -0.453 4.161 4.350 0.440 0.000 0.269 41 T C 1.722 176.713 174.700 0.486 0.000 1.042 41 T CA 4.245 66.591 62.100 0.411 0.000 1.140 41 T CB -0.478 68.601 68.868 0.352 0.000 0.864 41 T HN -0.452 7.941 8.240 0.256 0.000 0.455 42 Q N 2.148 122.228 119.800 0.467 0.000 1.998 42 Q HA -0.412 4.357 4.340 0.715 0.000 0.209 42 Q C 1.994 178.187 176.000 0.322 0.000 1.002 42 Q CA 3.490 59.578 55.803 0.474 0.000 0.858 42 Q CB -0.079 28.875 28.738 0.360 0.000 0.932 42 Q HN -0.222 8.191 8.270 0.380 0.085 0.416 43 F N -0.048 120.011 119.950 0.182 0.000 2.161 43 F HA -0.385 4.174 4.527 0.054 0.000 0.300 43 F C 1.610 177.544 175.800 0.223 0.000 1.089 43 F CA 3.218 61.312 58.000 0.157 0.000 1.282 43 F CB -0.009 39.134 39.000 0.239 0.000 1.010 43 F HN 0.262 8.854 8.300 0.486 0.000 0.485 44 E N 0.457 120.761 120.200 0.174 0.000 1.997 44 E HA -0.525 3.739 4.350 -0.142 0.000 0.201 44 E C 1.982 178.425 176.600 -0.261 0.000 1.011 44 E CA 3.712 60.127 56.400 0.025 0.000 0.847 44 E CB -0.300 29.678 29.700 0.464 0.000 0.787 44 E HN -0.338 8.195 8.360 0.441 0.092 0.472 45 Y N 0.727 120.918 120.300 -0.182 0.000 2.102 45 Y HA -0.538 3.758 4.550 -0.423 0.000 0.280 45 Y C 1.707 177.355 175.900 -0.420 0.000 1.178 45 Y CA 3.134 61.029 58.100 -0.342 0.000 1.146 45 Y CB -0.402 37.826 38.460 -0.386 0.000 0.968 45 Y HN 0.142 8.624 8.280 0.337 0.000 0.504 46 A N -0.550 122.040 122.820 -0.383 0.000 1.859 46 A HA -0.474 3.515 4.320 -0.552 0.000 0.217 46 A C 1.230 178.573 177.584 -0.402 0.000 1.198 46 A CA 3.231 55.029 52.037 -0.400 0.000 0.629 46 A CB -0.934 17.971 19.000 -0.159 0.000 0.830 46 A HN 0.243 8.317 8.150 -0.132 -0.004 0.446 47 W N -1.502 119.423 121.300 -0.625 0.000 2.350 47 W HA -0.400 3.842 4.660 -0.696 0.000 0.289 47 W C 1.724 177.811 176.519 -0.720 0.000 1.215 47 W CA 2.551 59.443 57.345 -0.756 0.000 1.236 47 W CB 0.145 29.029 29.460 -0.960 0.000 1.130 47 W HN 0.217 8.084 8.180 -0.327 0.116 0.541 48 C N -0.774 118.014 119.300 -0.854 0.000 2.446 48 C HA -0.517 3.331 4.460 -1.020 0.000 0.277 48 C C 2.016 176.552 174.990 -0.757 0.000 1.275 48 C CA 5.360 63.827 59.018 -0.918 0.000 1.727 48 C CB -0.133 27.036 27.740 -0.951 0.000 2.010 48 C HN 0.574 8.144 8.230 -0.727 0.224 0.486 49 L N 0.461 121.227 121.223 -0.762 0.000 1.948 49 L HA -0.380 3.760 4.340 -0.568 -0.141 0.212 49 L C 2.846 179.419 176.870 -0.494 0.000 1.074 49 L CA 3.334 57.794 54.840 -0.634 0.000 0.753 49 L CB -0.131 41.496 42.059 -0.720 0.000 0.888 49 L HN 0.420 7.936 8.230 -0.839 0.211 0.432 50 V N -5.690 113.941 119.914 -0.472 0.000 2.313 50 V HA -0.566 3.393 4.120 -0.269 0.000 0.253 50 V C 1.850 177.641 176.094 -0.505 0.000 1.070 50 V CA 3.073 65.140 62.300 -0.389 0.000 1.057 50 V CB -0.539 31.116 31.823 -0.280 0.000 0.653 50 V HN -0.050 7.865 8.190 -0.459 0.000 0.450 51 R N -2.791 117.233 120.500 -0.794 0.000 2.081 51 R HA -0.308 3.563 4.340 -0.782 0.000 0.235 51 R C 0.684 176.720 176.300 -0.440 0.000 1.131 51 R CA 1.662 57.294 56.100 -0.780 0.000 0.960 51 R CB 0.029 29.718 30.300 -1.019 0.000 0.856 51 R HN -0.493 7.118 8.270 -0.958 0.084 0.436 52 S N -2.970 112.501 115.700 -0.381 0.000 2.525 52 S HA -0.227 4.126 4.470 -0.194 0.000 0.282 52 S C 0.815 175.340 174.600 -0.124 0.000 1.324 52 S CA 1.070 59.142 58.200 -0.213 0.000 1.025 52 S CB 0.668 63.759 63.200 -0.182 0.000 0.820 52 S HN -0.260 7.666 8.310 -0.461 0.108 0.514 53 K N 0.700 121.089 120.400 -0.018 0.000 2.365 53 K HA -0.067 4.209 4.320 -0.074 0.000 0.197 53 K C -0.128 176.457 176.600 -0.025 0.000 1.042 53 K CA 0.940 57.214 56.287 -0.021 0.000 0.987 53 K CB -0.040 32.455 32.500 -0.007 0.000 0.779 53 K HN 0.240 8.510 8.250 0.034 0.000 0.484 54 Y N 0.413 120.639 120.300 -0.122 0.000 2.299 54 Y HA -0.066 4.430 4.550 -0.089 0.000 0.326 54 Y C 0.787 176.615 175.900 -0.120 0.000 1.164 54 Y CA 0.820 58.856 58.100 -0.106 0.000 1.234 54 Y CB 1.016 39.416 38.460 -0.099 0.000 1.219 54 Y HN -0.730 7.684 8.280 0.283 0.037 0.497 55 N N 2.872 121.565 118.700 -0.012 0.000 2.106 55 N HA -0.329 4.370 4.740 -0.068 0.000 0.188 55 N C 1.864 177.363 175.510 -0.019 0.000 1.029 55 N CA 3.003 56.027 53.050 -0.043 0.000 0.848 55 N CB -0.573 37.874 38.487 -0.067 0.000 1.007 55 N HN 0.469 8.805 8.380 -0.074 0.000 0.423 56 E N -1.388 118.832 120.200 0.033 0.000 2.136 56 E HA -0.450 3.900 4.350 -0.001 0.000 0.208 56 E C 1.786 178.360 176.600 -0.042 0.000 1.035 56 E CA 4.225 60.634 56.400 0.014 0.000 0.838 56 E CB -0.477 29.256 29.700 0.055 0.000 0.748 56 E HN 0.477 8.887 8.360 0.084 0.000 0.459 57 D N -1.878 118.485 120.400 -0.062 0.000 2.106 57 D HA -0.289 4.230 4.640 -0.201 0.000 0.191 57 D C 2.309 178.494 176.300 -0.192 0.000 0.997 57 D CA 3.426 57.322 54.000 -0.174 0.000 0.834 57 D CB -0.688 39.985 40.800 -0.212 0.000 0.956 57 D HN 0.282 8.661 8.370 0.002 -0.007 0.448 58 I N 0.041 120.524 120.570 -0.145 0.000 2.194 58 I HA -0.618 3.452 4.170 -0.166 0.000 0.246 58 I C 1.787 177.848 176.117 -0.094 0.000 1.093 58 I CA 3.897 65.120 61.300 -0.129 0.000 1.355 58 I CB -0.266 37.676 38.000 -0.096 0.000 1.046 58 I HN -0.366 7.698 8.210 -0.113 0.078 0.413 59 R N -0.181 120.276 120.500 -0.072 0.000 2.070 59 R HA -0.482 3.839 4.340 -0.032 0.000 0.232 59 R C 2.052 178.322 176.300 -0.051 0.000 1.138 59 R CA 3.946 60.019 56.100 -0.045 0.000 0.936 59 R CB 0.077 30.358 30.300 -0.030 0.000 0.839 59 R HN 0.012 8.141 8.270 -0.068 0.100 0.429 60 R N -3.992 116.464 120.500 -0.073 0.000 2.323 60 R HA -0.057 4.268 4.340 -0.026 0.000 0.198 60 R C 2.017 178.230 176.300 -0.144 0.000 0.988 60 R CA 2.009 58.066 56.100 -0.072 0.000 1.041 60 R CB -0.829 29.437 30.300 -0.056 0.000 0.926 60 R HN 0.314 8.535 8.270 -0.082 0.000 0.476 61 G N 0.766 109.460 108.800 -0.175 0.000 2.556 61 G HA2 0.114 3.886 3.960 -0.313 0.000 0.209 61 G HA3 0.114 3.949 3.960 -0.262 -0.032 0.209 61 G C 0.236 175.070 174.900 -0.109 0.000 1.159 61 G CA 0.738 45.704 45.100 -0.223 0.000 0.828 61 G HN -0.012 8.043 8.290 -0.143 0.149 0.553 62 I N 3.547 124.080 120.570 -0.061 0.000 2.099 62 I HA -0.528 3.638 4.170 -0.006 0.000 0.239 62 I C 1.290 177.409 176.117 0.003 0.000 1.066 62 I CA 4.077 65.372 61.300 -0.009 0.000 1.324 62 I CB -0.042 37.972 38.000 0.023 0.000 1.037 62 I HN 0.344 8.408 8.210 -0.066 0.106 0.401 63 V N -0.425 119.494 119.914 0.008 0.000 2.226 63 V HA -0.582 3.563 4.120 0.041 0.000 0.254 63 V C 1.336 177.446 176.094 0.025 0.000 1.065 63 V CA 4.215 66.532 62.300 0.027 0.000 1.039 63 V CB 0.044 31.886 31.823 0.031 0.000 0.653 63 V HN -0.775 7.414 8.190 -0.001 0.000 0.450 64 L N -3.020 118.214 121.223 0.017 0.000 1.990 64 L HA -0.462 3.921 4.340 0.071 0.000 0.213 64 L C 2.523 179.376 176.870 -0.028 0.000 1.072 64 L CA 2.618 57.477 54.840 0.032 0.000 0.755 64 L CB -0.794 41.290 42.059 0.042 0.000 0.889 64 L HN -0.641 7.590 8.230 0.001 0.000 0.432 65 L N -1.531 119.661 121.223 -0.053 0.000 2.043 65 L HA -0.451 3.764 4.340 -0.209 0.000 0.212 65 L C 2.481 179.271 176.870 -0.132 0.000 1.075 65 L CA 3.225 57.996 54.840 -0.116 0.000 0.752 65 L CB -0.690 41.352 42.059 -0.027 0.000 0.891 65 L HN 0.033 8.178 8.230 -0.040 0.060 0.432 66 E N -3.122 117.063 120.200 -0.025 0.000 2.347 66 E HA -0.219 4.169 4.350 0.062 0.000 0.196 66 E C 1.520 178.139 176.600 0.031 0.000 1.008 66 E CA 1.801 58.227 56.400 0.043 0.000 0.852 66 E CB -0.072 29.691 29.700 0.105 0.000 0.783 66 E HN 0.701 8.846 8.360 -0.002 0.214 0.505 67 E N -1.786 118.415 120.200 0.001 0.000 2.250 67 E HA -0.137 4.237 4.350 0.040 0.000 0.192 67 E C 1.738 178.336 176.600 -0.002 0.000 0.986 67 E CA 2.057 58.469 56.400 0.021 0.000 0.849 67 E CB 0.747 30.474 29.700 0.046 0.000 0.797 67 E HN -0.245 7.891 8.360 -0.015 0.214 0.482 68 L N -1.587 119.572 121.223 -0.108 0.000 2.477 68 L HA -0.086 4.249 4.340 -0.008 0.000 0.220 68 L C 1.053 177.904 176.870 -0.033 0.000 1.106 68 L CA 1.312 56.054 54.840 -0.163 0.000 0.851 68 L CB -0.165 41.610 42.059 -0.473 0.000 0.994 68 L HN -0.057 7.957 8.230 -0.176 0.111 0.462 69 L N -0.785 120.425 121.223 -0.021 0.000 1.956 69 L HA -0.226 4.376 4.340 0.437 0.000 0.216 69 L C 0.694 177.675 176.870 0.185 0.000 1.073 69 L CA 4.724 59.680 54.840 0.194 0.000 0.762 69 L CB -3.158 38.999 42.059 0.163 0.000 0.889 69 L HN -0.540 7.499 8.230 -0.079 0.143 0.433 70 P HA -0.085 4.393 4.420 0.098 0.000 0.227 70 P C -0.090 177.265 177.300 0.092 0.000 1.161 70 P CA 1.135 64.293 63.100 0.097 0.000 0.788 70 P CB -0.384 31.362 31.700 0.077 0.000 0.822 71 K N -1.795 118.666 120.400 0.100 0.000 2.469 71 K HA 0.044 4.410 4.320 0.077 0.000 0.201 71 K C 0.044 176.726 176.600 0.137 0.000 1.028 71 K CA -0.404 55.941 56.287 0.096 0.000 1.170 71 K CB -0.186 32.361 32.500 0.079 0.000 0.874 71 K HN -0.520 7.658 8.250 0.097 0.130 0.507 72 G N -0.975 107.931 108.800 0.176 0.000 2.491 72 G HA2 0.220 4.295 3.960 0.191 0.000 0.327 72 G HA3 0.220 4.354 3.960 0.256 -0.021 0.327 72 G C -1.320 173.615 174.900 0.057 0.000 1.189 72 G CA -0.991 44.216 45.100 0.179 0.000 0.956 72 G HN -0.690 7.514 8.290 0.165 0.185 0.491 73 S N -0.862 114.832 115.700 -0.009 0.000 2.297 73 S HA 0.015 4.482 4.470 -0.005 0.000 0.200 73 S C 0.121 174.693 174.600 -0.047 0.000 1.011 73 S CA 1.847 60.030 58.200 -0.029 0.000 0.938 73 S CB 0.838 64.009 63.200 -0.048 0.000 0.924 73 S HN 0.176 8.456 8.310 -0.050 0.000 0.504 74 K N -2.001 118.342 120.400 -0.095 0.000 2.886 74 K HA 0.106 4.384 4.320 -0.070 0.000 0.257 74 K C 1.270 177.773 176.600 -0.162 0.000 2.209 74 K CA 0.908 57.136 56.287 -0.098 0.000 1.251 74 K CB 0.416 32.871 32.500 -0.074 0.000 2.489 74 K HN -0.437 7.735 8.250 -0.131 0.000 0.388 75 E N 0.442 120.536 120.200 -0.176 0.000 2.331 75 E HA -0.334 3.895 4.350 -0.200 0.000 0.199 75 E C 1.155 177.534 176.600 -0.368 0.000 1.008 75 E CA 2.677 58.942 56.400 -0.226 0.000 0.843 75 E CB -0.823 28.764 29.700 -0.188 0.000 0.761 75 E HN 0.406 8.679 8.360 -0.145 0.000 0.507 76 E N -1.757 118.182 120.200 -0.434 0.000 2.150 76 E HA -0.253 3.611 4.350 -0.810 0.000 0.193 76 E C 2.286 178.087 176.600 -1.332 0.000 0.985 76 E CA 2.788 58.705 56.400 -0.805 0.000 0.814 76 E CB -0.531 28.825 29.700 -0.575 0.000 0.752 76 E HN 0.345 8.540 8.360 -0.313 -0.023 0.466 77 Q N -1.848 117.563 119.800 -0.648 0.000 2.311 77 Q HA -0.256 3.949 4.340 -0.226 0.000 0.203 77 Q C 2.043 177.893 176.000 -0.250 0.000 0.954 77 Q CA 2.608 58.223 55.803 -0.314 0.000 0.885 77 Q CB -0.187 28.537 28.738 -0.023 0.000 0.963 77 Q HN 0.055 7.969 8.270 -0.385 0.125 0.471 78 R N -0.948 119.363 120.500 -0.316 0.000 2.092 78 R HA -0.271 3.983 4.340 -0.143 0.000 0.231 78 R C 2.161 178.293 176.300 -0.280 0.000 1.119 78 R CA 2.964 58.922 56.100 -0.237 0.000 0.970 78 R CB -0.646 29.513 30.300 -0.235 0.000 0.864 78 R HN -0.479 7.415 8.270 -0.365 0.157 0.440 79 D N -2.754 117.381 120.400 -0.443 0.000 2.317 79 D HA -0.068 4.325 4.640 -0.411 0.000 0.211 79 D C 1.206 177.248 176.300 -0.430 0.000 0.966 79 D CA 1.883 55.593 54.000 -0.484 0.000 0.876 79 D CB 0.106 40.565 40.800 -0.568 0.000 0.927 79 D HN -0.609 7.412 8.370 -0.583 0.000 0.519 80 Y N -0.972 119.153 120.300 -0.292 0.000 2.170 80 Y HA -0.178 4.343 4.550 -0.049 0.000 0.280 80 Y C 2.397 178.174 175.900 -0.204 0.000 1.097 80 Y CA 0.868 58.871 58.100 -0.161 0.000 1.087 80 Y CB -0.447 37.965 38.460 -0.080 0.000 1.016 80 Y HN -0.823 7.087 8.280 -0.322 0.177 0.485 81 V N -0.199 119.706 119.914 -0.015 0.000 2.252 81 V HA -0.603 3.127 4.120 -0.651 0.000 0.255 81 V C 1.602 177.658 176.094 -0.063 0.000 1.071 81 V CA 4.233 66.408 62.300 -0.208 0.000 1.050 81 V CB -0.935 30.885 31.823 -0.005 0.000 0.654 81 V HN 0.048 8.277 8.190 0.065 0.000 0.448 82 F N -0.414 119.440 119.950 -0.161 0.000 2.106 82 F HA -0.499 4.008 4.527 -0.035 0.000 0.299 82 F C 1.548 177.395 175.800 0.078 0.000 1.082 82 F CA 3.157 61.095 58.000 -0.103 0.000 1.244 82 F CB -0.294 38.544 39.000 -0.270 0.000 0.997 82 F HN -0.816 7.548 8.300 0.088 -0.012 0.486 83 Y N -2.939 117.220 120.300 -0.236 0.000 2.201 83 Y HA -0.245 4.121 4.550 -0.307 0.000 0.292 83 Y C 2.147 178.002 175.900 -0.075 0.000 1.119 83 Y CA 0.888 58.858 58.100 -0.216 0.000 1.127 83 Y CB -0.851 37.530 38.460 -0.132 0.000 1.019 83 Y HN 0.242 8.336 8.280 -0.100 0.125 0.514 84 L N -0.180 121.050 121.223 0.012 0.000 2.103 84 L HA -0.547 3.773 4.340 -0.034 0.000 0.215 84 L C 2.414 179.293 176.870 0.016 0.000 1.080 84 L CA 4.199 58.950 54.840 -0.147 0.000 0.764 84 L CB -0.971 40.631 42.059 -0.762 0.000 0.890 84 L HN 0.212 8.377 8.230 -0.031 0.047 0.435 85 A N -2.150 120.700 122.820 0.050 0.000 1.872 85 A HA -0.303 4.184 4.320 0.278 0.000 0.214 85 A C 1.616 179.310 177.584 0.184 0.000 1.187 85 A CA 3.034 55.184 52.037 0.188 0.000 0.614 85 A CB -0.613 18.508 19.000 0.202 0.000 0.826 85 A HN 0.463 8.599 8.150 -0.013 0.006 0.442 86 V N -0.377 119.600 119.914 0.105 0.000 2.252 86 V HA -0.512 3.665 4.120 0.096 0.000 0.249 86 V C 2.389 178.585 176.094 0.171 0.000 1.056 86 V CA 4.224 66.589 62.300 0.109 0.000 1.022 86 V CB -0.702 31.152 31.823 0.051 0.000 0.641 86 V HN -0.624 7.518 8.190 0.050 0.078 0.445 87 G N -2.393 106.474 108.800 0.112 0.000 2.402 87 G HA2 -0.328 3.637 3.960 0.007 0.000 0.216 87 G HA3 -0.328 3.645 3.960 0.022 0.000 0.216 87 G C 1.232 176.174 174.900 0.071 0.000 1.162 87 G CA 1.980 47.111 45.100 0.051 0.000 0.777 87 G HN 0.691 8.943 8.290 0.120 0.110 0.539 88 N N 2.638 121.411 118.700 0.122 0.000 2.084 88 N HA -0.272 4.508 4.740 0.067 0.000 0.190 88 N C 1.870 177.444 175.510 0.107 0.000 1.030 88 N CA 3.011 56.132 53.050 0.119 0.000 0.849 88 N CB -0.051 38.556 38.487 0.201 0.000 1.012 88 N HN -0.155 8.122 8.380 0.142 0.188 0.423 89 Y N 1.957 122.305 120.300 0.080 0.000 2.114 89 Y HA -0.467 4.191 4.550 0.180 0.000 0.282 89 Y C 2.097 178.030 175.900 0.055 0.000 1.165 89 Y CA 3.720 61.895 58.100 0.125 0.000 1.148 89 Y CB 0.006 38.557 38.460 0.153 0.000 0.972 89 Y HN 0.866 9.225 8.280 0.355 0.134 0.504 90 R N -1.209 119.231 120.500 -0.099 0.000 2.139 90 R HA -0.294 3.786 4.340 -0.434 0.000 0.243 90 R C 1.092 177.236 176.300 -0.259 0.000 1.145 90 R CA 2.574 58.533 56.100 -0.235 0.000 0.976 90 R CB -0.258 30.003 30.300 -0.064 0.000 0.866 90 R HN -0.530 7.848 8.270 0.176 -0.003 0.449 91 L N -3.051 118.055 121.223 -0.196 0.000 2.688 91 L HA 0.206 4.435 4.340 -0.186 0.000 0.234 91 L C -1.430 175.257 176.870 -0.305 0.000 1.192 91 L CA -0.606 54.116 54.840 -0.196 0.000 0.984 91 L CB -0.544 41.443 42.059 -0.120 0.000 1.232 91 L HN -0.489 7.522 8.230 -0.126 0.144 0.465 92 K N -5.428 114.696 120.400 -0.461 0.000 3.048 92 K HA -0.471 3.228 4.320 -1.119 -0.051 0.274 92 K C 0.250 176.242 176.600 -1.014 0.000 1.098 92 K CA 1.503 57.251 56.287 -0.898 0.000 0.807 92 K CB -2.544 29.584 32.500 -0.620 0.000 1.217 92 K HN 0.302 8.081 8.250 -0.455 0.198 0.477 93 E N -0.262 119.659 120.200 -0.464 0.000 2.515 93 E HA 0.099 4.289 4.350 -0.266 0.000 0.315 93 E C -0.177 176.397 176.600 -0.044 0.000 1.523 93 E CA -1.356 54.908 56.400 -0.226 0.000 1.704 93 E CB -2.466 27.192 29.700 -0.069 0.000 1.395 93 E HN -0.133 8.002 8.360 -0.301 0.044 0.490 94 Y N 1.089 121.434 120.300 0.074 0.000 2.081 94 Y HA -0.535 4.111 4.550 0.160 0.000 0.280 94 Y C 1.933 177.882 175.900 0.082 0.000 1.163 94 Y CA 2.438 60.602 58.100 0.106 0.000 1.135 94 Y CB -1.080 37.432 38.460 0.087 0.000 0.970 94 Y HN -0.053 7.615 8.280 -0.890 0.078 0.498 95 E N -1.898 118.419 120.200 0.195 0.000 2.108 95 E HA -0.535 3.886 4.350 0.117 0.000 0.203 95 E C 2.293 178.938 176.600 0.075 0.000 1.022 95 E CA 3.471 59.935 56.400 0.107 0.000 0.823 95 E CB -0.699 29.033 29.700 0.054 0.000 0.744 95 E HN 0.479 8.937 8.360 0.163 0.000 0.456 96 K N -1.309 119.133 120.400 0.070 0.000 2.005 96 K HA -0.183 4.110 4.320 -0.045 0.000 0.206 96 K C 2.058 178.752 176.600 0.157 0.000 1.044 96 K CA 2.238 58.554 56.287 0.048 0.000 0.942 96 K CB -0.328 32.208 32.500 0.060 0.000 0.727 96 K HN -0.733 7.482 8.250 0.067 0.074 0.439 97 A N 1.194 124.159 122.820 0.242 0.000 1.882 97 A HA -0.453 4.088 4.320 0.369 0.000 0.220 97 A C 1.815 179.561 177.584 0.271 0.000 1.253 97 A CA 3.364 55.586 52.037 0.309 0.000 0.664 97 A CB -0.695 18.512 19.000 0.344 0.000 0.838 97 A HN 0.617 8.780 8.150 0.210 0.113 0.460 98 L N -1.683 119.667 121.223 0.212 0.000 1.956 98 L HA -0.440 3.992 4.340 0.153 0.000 0.216 98 L C 2.177 179.123 176.870 0.127 0.000 1.073 98 L CA 3.313 58.245 54.840 0.154 0.000 0.762 98 L CB -1.389 40.743 42.059 0.122 0.000 0.889 98 L HN 0.561 8.815 8.230 0.228 0.112 0.433 99 K N -1.332 119.111 120.400 0.072 0.000 2.259 99 K HA -0.465 3.858 4.320 0.004 0.000 0.206 99 K C 2.906 179.511 176.600 0.008 0.000 1.044 99 K CA 3.218 59.499 56.287 -0.010 0.000 0.931 99 K CB -0.321 32.118 32.500 -0.102 0.000 0.726 99 K HN -0.533 7.760 8.250 0.071 0.000 0.467 100 Y N -2.236 118.113 120.300 0.082 0.000 2.389 100 Y HA -0.057 4.539 4.550 0.077 0.000 0.292 100 Y C 2.198 178.153 175.900 0.092 0.000 1.117 100 Y CA 1.567 59.721 58.100 0.088 0.000 1.195 100 Y CB 0.828 39.352 38.460 0.106 0.000 1.076 100 Y HN -0.071 8.182 8.280 0.235 0.169 0.548 101 V N 0.102 120.180 119.914 0.274 0.000 2.970 101 V HA -0.562 3.678 4.120 0.201 0.000 0.260 101 V C 1.729 177.901 176.094 0.130 0.000 1.100 101 V CA 3.603 66.018 62.300 0.191 0.000 1.122 101 V CB -0.157 31.767 31.823 0.168 0.000 0.721 101 V HN 0.764 8.894 8.190 0.271 0.222 0.483 102 R N -0.703 119.868 120.500 0.118 0.000 2.052 102 R HA -0.074 4.304 4.340 0.063 0.000 0.224 102 R C 2.264 178.605 176.300 0.068 0.000 1.149 102 R CA 2.315 58.460 56.100 0.075 0.000 0.962 102 R CB -0.739 29.595 30.300 0.057 0.000 0.856 102 R HN 0.988 9.200 8.270 0.135 0.140 0.433 103 G N -1.247 107.604 108.800 0.085 0.000 2.448 103 G HA2 -0.200 3.790 3.960 0.050 0.000 0.219 103 G HA3 -0.200 3.813 3.960 0.090 0.000 0.219 103 G C 1.453 176.399 174.900 0.076 0.000 1.127 103 G CA 1.661 46.807 45.100 0.076 0.000 0.766 103 G HN -0.511 7.839 8.290 0.099 0.000 0.552 104 L N 0.410 121.693 121.223 0.100 0.000 2.179 104 L HA -0.139 4.229 4.340 0.046 0.000 0.208 104 L C 1.439 178.320 176.870 0.018 0.000 1.096 104 L CA 2.669 57.547 54.840 0.064 0.000 0.779 104 L CB -0.407 41.708 42.059 0.094 0.000 0.922 104 L HN -0.344 7.947 8.230 0.137 0.021 0.443 105 L N -3.599 117.642 121.223 0.030 0.000 2.156 105 L HA -0.237 4.249 4.340 -0.015 -0.155 0.208 105 L C 1.817 178.686 176.870 -0.002 0.000 1.095 105 L CA 2.153 56.997 54.840 0.006 0.000 0.770 105 L CB -0.242 41.827 42.059 0.018 0.000 0.914 105 L HN -0.911 7.243 8.230 0.054 0.109 0.439 106 Q N -2.794 117.012 119.800 0.009 0.000 2.152 106 Q HA -0.249 4.091 4.340 0.001 0.000 0.206 106 Q C 1.418 177.412 176.000 -0.009 0.000 0.985 106 Q CA 2.701 58.506 55.803 0.003 0.000 0.863 106 Q CB 0.330 29.075 28.738 0.011 0.000 0.904 106 Q HN -0.386 7.796 8.270 0.023 0.101 0.422 107 T N -4.183 110.362 114.554 -0.015 0.000 3.037 107 T HA -0.003 4.330 4.350 -0.028 0.000 0.252 107 T C 0.184 174.855 174.700 -0.049 0.000 1.073 107 T CA 0.522 62.604 62.100 -0.031 0.000 1.091 107 T CB 0.978 69.827 68.868 -0.032 0.000 0.935 107 T HN -0.654 7.476 8.240 -0.008 0.105 0.488 108 E N 0.965 121.134 120.200 -0.052 0.000 3.303 108 E HA 0.498 4.802 4.350 -0.077 0.000 0.215 108 E C -1.595 174.969 176.600 -0.061 0.000 1.181 108 E CA -2.548 53.808 56.400 -0.075 0.000 0.998 108 E CB -0.171 29.460 29.700 -0.115 0.000 1.312 108 E HN -0.081 8.045 8.360 -0.037 0.211 0.412 109 P HA -0.167 4.268 4.420 -0.029 -0.033 0.219 109 P C 0.284 177.559 177.300 -0.042 0.000 1.154 109 P CA 1.964 65.043 63.100 -0.035 0.000 0.826 109 P CB 0.411 32.095 31.700 -0.026 0.000 0.795 110 Q N -3.375 116.395 119.800 -0.050 0.000 2.170 110 Q HA -0.304 4.012 4.340 -0.041 0.000 0.203 110 Q C -0.506 175.454 176.000 -0.067 0.000 0.976 110 Q CA 1.318 57.090 55.803 -0.052 0.000 0.858 110 Q CB -0.952 27.754 28.738 -0.053 0.000 0.907 110 Q HN -0.029 8.209 8.270 -0.052 0.000 0.433 111 N N 0.099 118.744 118.700 -0.092 0.000 2.386 111 N HA -0.182 4.471 4.740 -0.144 0.000 0.273 111 N C 0.563 176.016 175.510 -0.095 0.000 1.331 111 N CA 0.474 53.445 53.050 -0.131 0.000 0.891 111 N CB -0.113 38.262 38.487 -0.187 0.000 1.139 111 N HN -0.299 7.914 8.380 -0.093 0.111 0.487 112 N N 6.915 125.565 118.700 -0.082 0.000 2.109 112 N HA -0.340 4.380 4.740 -0.033 0.000 0.188 112 N C 1.726 177.220 175.510 -0.027 0.000 1.034 112 N CA 3.326 56.350 53.050 -0.043 0.000 0.846 112 N CB -0.494 37.976 38.487 -0.029 0.000 1.010 112 N HN 0.381 8.706 8.380 -0.090 0.000 0.425 113 Q N 0.055 119.830 119.800 -0.041 0.000 2.142 113 Q HA -0.388 4.006 4.340 0.090 0.000 0.213 113 Q C 1.999 178.059 176.000 0.100 0.000 1.004 113 Q CA 3.469 59.301 55.803 0.049 0.000 0.883 113 Q CB -0.496 28.252 28.738 0.017 0.000 0.939 113 Q HN 0.382 8.581 8.270 -0.082 0.022 0.413 114 A N -1.674 121.151 122.820 0.010 0.000 1.883 114 A HA -0.400 4.027 4.320 0.177 0.000 0.217 114 A C 1.698 179.311 177.584 0.049 0.000 1.186 114 A CA 3.596 55.672 52.037 0.065 0.000 0.624 114 A CB -0.678 18.320 19.000 -0.005 0.000 0.822 114 A HN 0.741 9.414 8.150 -0.117 -0.593 0.444 115 K N -1.078 119.330 120.400 0.014 0.000 1.978 115 K HA -0.386 3.942 4.320 0.012 0.000 0.214 115 K C 2.620 179.229 176.600 0.015 0.000 1.049 115 K CA 3.678 59.971 56.287 0.010 0.000 0.939 115 K CB -0.381 32.117 32.500 -0.003 0.000 0.721 115 K HN -0.543 7.614 8.250 -0.009 0.088 0.441 116 E N -0.817 119.393 120.200 0.016 0.000 2.035 116 E HA -0.364 3.987 4.350 0.001 0.000 0.204 116 E C 2.468 179.065 176.600 -0.005 0.000 1.025 116 E CA 2.809 59.215 56.400 0.009 0.000 0.835 116 E CB -0.368 29.343 29.700 0.018 0.000 0.764 116 E HN -0.237 8.133 8.360 0.018 0.000 0.457 117 L N -0.191 121.038 121.223 0.009 0.000 2.011 117 L HA -0.521 3.747 4.340 -0.120 0.000 0.225 117 L C 1.779 178.633 176.870 -0.026 0.000 1.084 117 L CA 3.360 58.180 54.840 -0.033 0.000 0.791 117 L CB -0.294 41.786 42.059 0.035 0.000 0.898 117 L HN 0.157 8.418 8.230 0.052 0.000 0.440 118 E N -1.942 118.269 120.200 0.018 0.000 2.136 118 E HA -0.503 3.871 4.350 0.040 0.000 0.208 118 E C 2.550 179.147 176.600 -0.005 0.000 1.035 118 E CA 3.757 60.170 56.400 0.021 0.000 0.838 118 E CB -0.244 29.472 29.700 0.027 0.000 0.748 118 E HN -0.101 8.282 8.360 0.038 0.000 0.459 119 R N -2.076 118.415 120.500 -0.014 0.000 2.062 119 R HA -0.211 4.116 4.340 -0.021 0.000 0.229 119 R C 2.626 178.902 176.300 -0.041 0.000 1.128 119 R CA 2.588 58.674 56.100 -0.023 0.000 0.960 119 R CB -0.298 29.992 30.300 -0.016 0.000 0.855 119 R HN -0.143 8.029 8.270 -0.009 0.092 0.432 120 L N -0.016 121.173 121.223 -0.056 0.000 1.963 120 L HA -0.486 3.828 4.340 -0.044 0.000 0.220 120 L C 2.167 179.004 176.870 -0.055 0.000 1.076 120 L CA 3.750 58.544 54.840 -0.078 0.000 0.772 120 L CB -0.569 41.382 42.059 -0.179 0.000 0.892 120 L HN 0.270 8.279 8.230 -0.056 0.187 0.435 121 I N -2.143 118.388 120.570 -0.064 0.000 2.264 121 I HA -0.631 3.576 4.170 0.061 0.000 0.248 121 I C 1.725 177.693 176.117 -0.248 0.000 1.111 121 I CA 4.429 65.696 61.300 -0.056 0.000 1.382 121 I CB -0.722 37.343 38.000 0.108 0.000 1.060 121 I HN 0.388 8.446 8.210 -0.087 0.100 0.418 122 D N -0.050 120.275 120.400 -0.125 0.000 2.104 122 D HA -0.328 4.239 4.640 -0.122 0.000 0.194 122 D C 2.510 178.730 176.300 -0.132 0.000 0.994 122 D CA 3.457 57.388 54.000 -0.114 0.000 0.830 122 D CB -0.278 40.489 40.800 -0.054 0.000 0.959 122 D HN -0.445 7.784 8.370 -0.072 0.098 0.452 123 K N -1.350 118.992 120.400 -0.096 0.000 2.057 123 K HA -0.261 4.024 4.320 -0.057 0.000 0.206 123 K C 2.088 178.629 176.600 -0.099 0.000 1.050 123 K CA 2.813 59.059 56.287 -0.068 0.000 0.935 123 K CB 0.092 32.575 32.500 -0.028 0.000 0.715 123 K HN 0.031 8.154 8.250 -0.074 0.082 0.439 124 A N 0.964 123.699 122.820 -0.142 0.000 1.881 124 A HA -0.442 3.874 4.320 -0.007 0.000 0.219 124 A C 2.063 179.492 177.584 -0.259 0.000 1.215 124 A CA 3.373 55.304 52.037 -0.176 0.000 0.648 124 A CB -0.882 17.972 19.000 -0.243 0.000 0.832 124 A HN 0.412 8.316 8.150 -0.115 0.177 0.455 125 M N -2.269 116.995 119.600 -0.560 0.000 2.151 125 M HA -0.455 4.011 4.480 -0.023 0.000 0.256 125 M C 2.316 178.589 176.300 -0.046 0.000 1.072 125 M CA 3.650 58.809 55.300 -0.235 0.000 1.090 125 M CB -0.524 31.954 32.600 -0.204 0.000 1.294 125 M HN -0.187 7.616 8.290 -0.812 0.000 0.415 126 K N -2.290 118.071 120.400 -0.065 0.000 2.032 126 K HA -0.281 4.034 4.320 -0.008 0.000 0.209 126 K C 2.778 179.377 176.600 -0.003 0.000 1.048 126 K CA 2.605 58.879 56.287 -0.022 0.000 0.927 126 K CB 0.204 32.688 32.500 -0.026 0.000 0.712 126 K HN -0.692 7.495 8.250 -0.103 0.000 0.441 127 K N -2.561 117.835 120.400 -0.006 0.000 2.001 127 K HA -0.243 4.084 4.320 0.011 0.000 0.214 127 K C 0.929 177.548 176.600 0.032 0.000 1.050 127 K CA 2.589 58.885 56.287 0.015 0.000 0.934 127 K CB 0.542 33.055 32.500 0.021 0.000 0.718 127 K HN 0.204 8.257 8.250 -0.028 0.180 0.443 128 S N -3.484 112.252 115.700 0.061 0.000 2.626 128 S HA 0.179 4.683 4.470 0.055 0.000 0.275 128 S C -1.517 173.177 174.600 0.157 0.000 1.175 128 S CA -0.151 58.097 58.200 0.080 0.000 0.982 128 S CB 1.813 65.049 63.200 0.060 0.000 1.093 128 S HN 0.169 8.413 8.310 0.070 0.109 0.472 129 G N 4.010 112.884 108.800 0.124 0.000 2.680 129 G HA2 0.448 4.560 3.960 0.252 0.000 0.290 129 G HA3 0.448 4.513 3.960 0.175 0.000 0.290 129 G C -2.110 172.835 174.900 0.075 0.000 1.355 129 G CA -1.034 44.163 45.100 0.163 0.000 0.903 129 G HN -0.029 8.309 8.290 0.078 0.000 0.474 130 P HA -0.031 4.394 4.420 0.008 0.000 0.217 130 P C -0.234 177.080 177.300 0.024 0.000 1.154 130 P CA 0.159 63.270 63.100 0.018 0.000 0.841 130 P CB 0.634 32.331 31.700 -0.005 0.000 0.788 131 S N -3.012 112.710 115.700 0.037 0.000 3.493 131 S HA -0.236 4.257 4.470 0.038 0.000 0.825 131 S C -0.782 173.830 174.600 0.020 0.000 1.181 131 S CA -0.255 57.964 58.200 0.030 0.000 1.045 131 S CB 0.393 63.608 63.200 0.025 0.000 0.630 131 S HN -0.261 8.081 8.310 0.054 0.000 0.345 132 S N 2.366 118.076 115.700 0.018 0.000 2.434 132 S HA 0.155 4.631 4.470 0.010 0.000 0.318 132 S C -0.267 174.338 174.600 0.009 0.000 1.062 132 S CA -0.118 58.090 58.200 0.012 0.000 1.116 132 S CB -0.143 63.065 63.200 0.013 0.000 0.977 132 S HN 0.119 8.441 8.310 0.020 0.000 0.480 133 G N 0.000 108.804 108.800 0.006 0.000 5.446 133 G HA2 0.000 nan 3.960 nan 0.000 0.244 133 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 133 G CA 0.000 45.103 45.100 0.005 0.000 0.502 133 G HN 0.000 8.293 8.290 0.005 0.000 0.925