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 3kp5_1_A DATA FIRST_RESID 4 DATA SEQUENCE RIEDHISFLE KFINDVNTLT AKLLKDLQTE YGISAEQSHV LNMLSIEALT DATA SEQUENCE VGQITEKQGV NKAAVSRRVK KLLNAELVKL XXXXXXXXXX XXIIKLSNKG DATA SEQUENCE KKYIKERKAI MSHIASDMTS DFDSKEIEKV RQVLEIIDYR IQSYTSKL 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.296 176.300 -0.007 0.000 0.893 4 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 4 R CB 0.000 30.314 30.300 0.023 0.000 0.687 5 I N 3.116 123.724 120.570 0.063 0.000 2.703 5 I HA -0.047 4.123 4.170 -0.000 0.000 0.259 5 I C 2.178 178.340 176.117 0.075 0.000 1.151 5 I CA 1.604 62.981 61.300 0.129 0.000 1.470 5 I CB -0.729 37.333 38.000 0.104 0.000 1.112 5 I HN 0.388 nan 8.210 nan 0.000 0.437 6 E N 1.418 121.636 120.200 0.031 0.000 2.160 6 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 6 E C 1.685 178.295 176.600 0.017 0.000 0.991 6 E CA 2.105 58.519 56.400 0.023 0.000 0.810 6 E CB -0.325 29.381 29.700 0.009 0.000 0.742 6 E HN 0.451 nan 8.360 nan 0.000 0.466 7 D N -0.057 120.324 120.400 -0.031 0.000 2.091 7 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 7 D C 1.791 178.083 176.300 -0.014 0.000 0.980 7 D CA 1.424 55.383 54.000 -0.068 0.000 0.831 7 D CB -0.366 40.321 40.800 -0.188 0.000 0.987 7 D HN 0.308 nan 8.370 nan 0.000 0.460 8 H N -0.022 119.092 119.070 0.074 0.000 2.457 8 H HA -0.060 4.496 4.556 -0.000 0.000 0.297 8 H C 2.258 177.663 175.328 0.128 0.000 1.092 8 H CA 1.013 57.130 56.048 0.115 0.000 1.309 8 H CB -0.156 29.644 29.762 0.065 0.000 1.382 8 H HN 0.344 nan 8.280 nan 0.000 0.535 9 I N 0.006 120.686 120.570 0.183 0.000 2.353 9 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 9 I C 2.293 178.467 176.117 0.096 0.000 1.119 9 I CA 0.726 62.093 61.300 0.112 0.000 1.417 9 I CB -0.084 37.956 38.000 0.067 0.000 1.078 9 I HN 0.074 nan 8.210 nan 0.000 0.421 10 S N 0.940 116.702 115.700 0.104 0.000 2.355 10 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 10 S C 1.851 176.528 174.600 0.128 0.000 1.031 10 S CA 1.232 59.488 58.200 0.093 0.000 0.993 10 S CB -0.476 62.774 63.200 0.084 0.000 0.859 10 S HN 0.403 nan 8.310 nan 0.000 0.453 11 F N 2.612 122.596 119.950 0.057 0.000 2.075 11 F HA -0.051 4.476 4.527 0.000 0.000 0.297 11 F C 1.965 177.845 175.800 0.134 0.000 1.113 11 F CA 0.926 58.977 58.000 0.086 0.000 1.218 11 F CB -0.779 38.265 39.000 0.073 0.000 0.984 11 F HN 0.126 nan 8.300 nan 0.000 0.472 12 L N 0.981 122.161 121.223 -0.072 0.000 2.043 12 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 12 L C 2.210 179.036 176.870 -0.074 0.000 1.075 12 L CA 2.104 56.868 54.840 -0.125 0.000 0.752 12 L CB -0.962 41.112 42.059 0.025 0.000 0.891 12 L HN 0.303 nan 8.230 nan 0.000 0.432 13 E N -0.904 119.275 120.200 -0.034 0.000 2.106 13 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 13 E C 2.128 178.696 176.600 -0.052 0.000 0.984 13 E CA 1.094 57.479 56.400 -0.024 0.000 0.806 13 E CB -0.109 29.591 29.700 0.000 0.000 0.750 13 E HN 0.454 nan 8.360 nan 0.000 0.458 14 K N 0.450 120.809 120.400 -0.069 0.000 2.062 14 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 14 K C 2.046 178.568 176.600 -0.131 0.000 1.051 14 K CA 0.716 56.965 56.287 -0.064 0.000 0.941 14 K CB -0.148 32.356 32.500 0.006 0.000 0.719 14 K HN 0.034 nan 8.250 nan 0.000 0.440 15 F N 1.899 121.583 119.950 -0.444 0.000 2.126 15 F HA -0.192 4.336 4.527 0.002 0.000 0.299 15 F C 1.804 177.471 175.800 -0.221 0.000 1.096 15 F CA 1.461 59.198 58.000 -0.439 0.000 1.255 15 F CB -0.126 38.430 39.000 -0.741 0.000 0.997 15 F HN -0.028 nan 8.300 nan 0.000 0.479 16 I N 0.066 120.524 120.570 -0.186 0.000 2.353 16 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 16 I C 2.182 178.188 176.117 -0.186 0.000 1.119 16 I CA 1.265 62.448 61.300 -0.194 0.000 1.417 16 I CB -0.561 37.409 38.000 -0.049 0.000 1.078 16 I HN 0.200 nan 8.210 nan 0.000 0.421 17 N N 1.126 119.744 118.700 -0.136 0.000 2.120 17 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 17 N C 1.451 176.886 175.510 -0.125 0.000 1.024 17 N CA 1.677 54.668 53.050 -0.098 0.000 0.852 17 N CB -0.136 38.314 38.487 -0.062 0.000 1.003 17 N HN 0.220 nan 8.380 nan 0.000 0.424 18 D N -0.474 119.824 120.400 -0.171 0.000 2.144 18 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 18 D C 1.952 178.121 176.300 -0.217 0.000 0.978 18 D CA 0.585 54.484 54.000 -0.169 0.000 0.833 18 D CB -0.160 40.545 40.800 -0.158 0.000 0.961 18 D HN 0.115 nan 8.370 nan 0.000 0.470 19 V N 1.728 121.436 119.914 -0.343 0.000 2.427 19 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 19 V C 2.084 178.076 176.094 -0.170 0.000 1.051 19 V CA 1.314 63.428 62.300 -0.311 0.000 1.048 19 V CB -0.346 31.221 31.823 -0.427 0.000 0.666 19 V HN 0.128 nan 8.190 nan 0.000 0.456 20 N N -0.039 118.577 118.700 -0.140 0.000 2.142 20 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 20 N C 1.923 177.398 175.510 -0.059 0.000 1.023 20 N CA 1.875 54.879 53.050 -0.077 0.000 0.852 20 N CB -0.598 37.857 38.487 -0.054 0.000 0.998 20 N HN 0.441 nan 8.380 nan 0.000 0.424 21 T N 1.907 116.421 114.554 -0.067 0.000 2.652 21 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 21 T C 2.016 176.691 174.700 -0.041 0.000 1.039 21 T CA 0.893 62.965 62.100 -0.045 0.000 1.153 21 T CB -0.534 68.307 68.868 -0.044 0.000 0.863 21 T HN 0.115 nan 8.240 nan 0.000 0.428 22 L N 1.087 122.275 121.223 -0.057 0.000 2.081 22 L HA -0.129 4.210 4.340 -0.000 0.000 0.212 22 L C 2.397 179.245 176.870 -0.036 0.000 1.080 22 L CA 1.839 56.651 54.840 -0.046 0.000 0.754 22 L CB -1.005 41.018 42.059 -0.061 0.000 0.893 22 L HN 0.243 nan 8.230 nan 0.000 0.433 23 T N -0.575 113.952 114.554 -0.045 0.000 2.951 23 T HA -0.008 4.342 4.350 -0.000 0.000 0.268 23 T C 1.896 176.587 174.700 -0.015 0.000 1.073 23 T CA 0.873 62.952 62.100 -0.036 0.000 1.134 23 T CB -0.397 68.442 68.868 -0.047 0.000 0.884 23 T HN 0.506 nan 8.240 nan 0.000 0.479 24 A N 2.059 124.872 122.820 -0.012 0.000 1.930 24 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 24 A C 2.318 179.907 177.584 0.008 0.000 1.175 24 A CA 1.164 53.203 52.037 0.003 0.000 0.627 24 A CB -0.261 18.739 19.000 -0.001 0.000 0.815 24 A HN 0.370 nan 8.150 nan 0.000 0.443 25 K N -0.594 119.807 120.400 0.001 0.000 2.044 25 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 25 K C 1.647 178.254 176.600 0.012 0.000 1.049 25 K CA 0.896 57.187 56.287 0.007 0.000 0.945 25 K CB -0.325 32.177 32.500 0.003 0.000 0.724 25 K HN 0.407 nan 8.250 nan 0.000 0.440 26 L N 1.172 122.398 121.223 0.006 0.000 2.549 26 L HA -0.078 4.261 4.340 -0.000 0.000 0.229 26 L C 1.681 178.560 176.870 0.015 0.000 1.158 26 L CA 0.706 55.551 54.840 0.008 0.000 0.842 26 L CB -0.028 42.029 42.059 -0.002 0.000 0.952 26 L HN 0.140 nan 8.230 nan 0.000 0.452 27 L N -2.059 119.178 121.223 0.023 0.000 2.966 27 L HA 0.089 4.429 4.340 -0.000 0.000 0.262 27 L C 1.971 178.885 176.870 0.072 0.000 1.165 27 L CA -0.075 54.794 54.840 0.048 0.000 0.978 27 L CB 0.129 42.214 42.059 0.043 0.000 1.337 27 L HN 0.044 nan 8.230 nan 0.000 0.563 28 K N 1.219 121.651 120.400 0.052 0.000 1.991 28 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 28 K C 1.608 178.247 176.600 0.064 0.000 1.049 28 K CA 2.054 58.372 56.287 0.051 0.000 0.932 28 K CB 0.083 32.604 32.500 0.034 0.000 0.717 28 K HN 0.114 nan 8.250 nan 0.000 0.441 29 D N 0.318 120.755 120.400 0.061 0.000 2.149 29 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 29 D C 1.875 178.240 176.300 0.108 0.000 1.001 29 D CA 1.151 55.192 54.000 0.068 0.000 0.849 29 D CB -0.113 40.721 40.800 0.057 0.000 0.939 29 D HN 0.151 nan 8.370 nan 0.000 0.449 30 L N 0.809 122.119 121.223 0.145 0.000 2.072 30 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 30 L C 2.276 179.321 176.870 0.291 0.000 1.079 30 L CA 1.534 56.526 54.840 0.253 0.000 0.752 30 L CB -0.310 41.896 42.059 0.246 0.000 0.906 30 L HN -0.021 nan 8.230 nan 0.000 0.436 31 Q N -1.665 118.241 119.800 0.176 0.000 2.123 31 Q HA -0.141 4.199 4.340 -0.000 0.000 0.199 31 Q C 1.955 177.997 176.000 0.071 0.000 0.966 31 Q CA 1.879 57.724 55.803 0.071 0.000 0.845 31 Q CB -0.315 28.451 28.738 0.048 0.000 0.907 31 Q HN 0.466 nan 8.270 nan 0.000 0.439 32 T N 1.172 115.773 114.554 0.077 0.000 2.684 32 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 32 T C 1.630 176.364 174.700 0.057 0.000 1.036 32 T CA 1.484 63.614 62.100 0.051 0.000 1.148 32 T CB -0.218 68.676 68.868 0.043 0.000 0.863 32 T HN 0.375 nan 8.240 nan 0.000 0.436 33 E N 0.156 120.413 120.200 0.095 0.000 2.033 33 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 33 E C 1.357 177.949 176.600 -0.013 0.000 1.011 33 E CA 1.407 57.836 56.400 0.047 0.000 0.815 33 E CB -0.205 29.546 29.700 0.086 0.000 0.755 33 E HN 0.594 nan 8.360 nan 0.000 0.451 34 Y N -0.131 120.138 120.300 -0.053 0.000 2.519 34 Y HA 0.181 4.731 4.550 0.000 0.000 0.311 34 Y C 1.319 177.153 175.900 -0.109 0.000 1.207 34 Y CA 0.677 58.717 58.100 -0.100 0.000 1.289 34 Y CB -0.002 38.331 38.460 -0.212 0.000 1.059 34 Y HN 0.278 nan 8.280 nan 0.000 0.507 35 G N 1.528 110.352 108.800 0.041 0.000 2.305 35 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.287 35 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.287 35 G C 0.153 175.046 174.900 -0.011 0.000 1.036 35 G CA 0.695 45.798 45.100 0.005 0.000 0.887 35 G HN 0.562 nan 8.290 nan 0.000 0.505 36 I N -2.660 117.892 120.570 -0.030 0.000 2.910 36 I HA 0.859 5.029 4.170 -0.000 0.000 0.310 36 I C 0.581 176.676 176.117 -0.037 0.000 1.043 36 I CA -0.784 60.481 61.300 -0.059 0.000 1.053 36 I CB 2.052 39.967 38.000 -0.142 0.000 1.242 36 I HN 0.220 nan 8.210 nan 0.000 0.452 37 S N 2.407 118.091 115.700 -0.026 0.000 2.645 37 S HA 0.574 5.044 4.470 -0.000 0.000 0.266 37 S C 1.087 175.689 174.600 0.003 0.000 1.258 37 S CA -0.153 58.044 58.200 -0.007 0.000 0.990 37 S CB 1.561 64.759 63.200 -0.004 0.000 0.967 37 S HN 0.942 nan 8.310 nan 0.000 0.556 38 A N 1.173 124.006 122.820 0.022 0.000 1.902 38 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 38 A C 2.209 179.832 177.584 0.064 0.000 1.181 38 A CA 1.403 53.468 52.037 0.046 0.000 0.623 38 A CB -0.990 18.035 19.000 0.043 0.000 0.818 38 A HN 0.921 nan 8.150 nan 0.000 0.443 39 E N 0.357 120.581 120.200 0.040 0.000 2.118 39 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 39 E C 1.883 178.513 176.600 0.051 0.000 0.992 39 E CA 1.501 57.922 56.400 0.036 0.000 0.804 39 E CB -0.713 28.987 29.700 -0.000 0.000 0.741 39 E HN 0.804 nan 8.360 nan 0.000 0.458 40 Q N 0.633 120.449 119.800 0.026 0.000 2.119 40 Q HA -0.097 4.242 4.340 -0.000 0.000 0.201 40 Q C 2.364 178.381 176.000 0.029 0.000 0.972 40 Q CA 1.555 57.365 55.803 0.011 0.000 0.847 40 Q CB -0.069 28.654 28.738 -0.026 0.000 0.903 40 Q HN 0.266 nan 8.270 nan 0.000 0.433 41 S N -0.120 115.607 115.700 0.045 0.000 2.343 41 S HA -0.274 4.196 4.470 -0.000 0.000 0.219 41 S C 1.775 176.476 174.600 0.169 0.000 1.033 41 S CA 1.715 59.989 58.200 0.123 0.000 1.014 41 S CB -0.382 62.928 63.200 0.183 0.000 0.915 41 S HN 0.579 nan 8.310 nan 0.000 0.435 42 H N -0.095 119.008 119.070 0.055 0.000 2.357 42 H HA -0.081 4.475 4.556 -0.000 0.000 0.296 42 H C 1.920 177.267 175.328 0.030 0.000 1.108 42 H CA 1.997 58.066 56.048 0.035 0.000 1.273 42 H CB -0.225 29.547 29.762 0.016 0.000 1.367 42 H HN 0.285 nan 8.280 nan 0.000 0.498 43 V N 0.643 120.697 119.914 0.233 0.000 2.490 43 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 43 V C 2.424 178.581 176.094 0.104 0.000 1.061 43 V CA 1.748 64.137 62.300 0.149 0.000 1.064 43 V CB -0.416 31.452 31.823 0.076 0.000 0.670 43 V HN 0.450 nan 8.190 nan 0.000 0.461 44 L N -0.329 120.952 121.223 0.097 0.000 2.217 44 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 44 L C 2.236 179.143 176.870 0.061 0.000 1.107 44 L CA 1.435 56.328 54.840 0.089 0.000 0.783 44 L CB -0.654 41.493 42.059 0.147 0.000 0.919 44 L HN 0.413 nan 8.230 nan 0.000 0.442 45 N N 0.207 118.923 118.700 0.027 0.000 2.354 45 N HA -0.101 4.639 4.740 -0.000 0.000 0.179 45 N C 1.922 177.404 175.510 -0.048 0.000 1.021 45 N CA 0.609 53.626 53.050 -0.056 0.000 0.887 45 N CB 0.150 38.539 38.487 -0.162 0.000 0.974 45 N HN 0.332 nan 8.380 nan 0.000 0.437 46 M N -0.192 119.408 119.600 0.001 0.000 2.288 46 M HA -0.017 4.463 4.480 -0.000 0.000 0.266 46 M C 1.486 177.799 176.300 0.021 0.000 1.072 46 M CA 0.990 56.304 55.300 0.024 0.000 1.132 46 M CB -0.185 32.464 32.600 0.083 0.000 1.386 46 M HN 0.053 nan 8.290 nan 0.000 0.432 47 L N 0.789 122.029 121.223 0.027 0.000 2.599 47 L HA 0.012 4.352 4.340 -0.000 0.000 0.230 47 L C 2.655 179.533 176.870 0.013 0.000 1.141 47 L CA 0.362 55.216 54.840 0.023 0.000 0.877 47 L CB -0.448 41.630 42.059 0.030 0.000 1.009 47 L HN 0.393 nan 8.230 nan 0.000 0.447 48 S N -0.358 115.343 115.700 0.002 0.000 2.425 48 S HA -0.015 4.455 4.470 -0.000 0.000 0.225 48 S C 1.777 176.370 174.600 -0.011 0.000 1.024 48 S CA 0.396 58.590 58.200 -0.011 0.000 0.951 48 S CB -0.203 62.975 63.200 -0.036 0.000 0.796 48 S HN 0.342 nan 8.310 nan 0.000 0.498 49 I N 1.979 122.544 120.570 -0.010 0.000 2.185 49 I HA 0.075 4.245 4.170 -0.000 0.000 0.235 49 I C 1.012 177.130 176.117 0.002 0.000 1.069 49 I CA 0.876 62.172 61.300 -0.006 0.000 1.354 49 I CB -0.195 37.803 38.000 -0.004 0.000 1.093 49 I HN 0.534 nan 8.210 nan 0.000 0.411 50 E N 0.512 120.716 120.200 0.007 0.000 2.408 50 E HA 0.728 5.078 4.350 -0.000 0.000 0.275 50 E C -1.342 175.266 176.600 0.013 0.000 0.935 50 E CA -1.179 55.227 56.400 0.010 0.000 0.775 50 E CB 1.908 31.614 29.700 0.011 0.000 1.277 50 E HN 0.088 nan 8.360 nan 0.000 0.455 51 A N 2.000 124.827 122.820 0.013 0.000 2.301 51 A HA 0.712 5.032 4.320 -0.000 0.000 0.312 51 A C -0.385 177.207 177.584 0.014 0.000 1.182 51 A CA -0.741 51.304 52.037 0.014 0.000 0.826 51 A CB 0.126 19.134 19.000 0.013 0.000 1.134 51 A HN 0.625 nan 8.150 nan 0.000 0.501 52 L N 0.113 121.346 121.223 0.016 0.000 2.415 52 L HA 0.881 5.221 4.340 -0.000 0.000 0.256 52 L C 0.191 177.068 176.870 0.013 0.000 1.010 52 L CA -0.845 54.003 54.840 0.014 0.000 0.826 52 L CB 1.673 43.741 42.059 0.015 0.000 1.405 52 L HN 0.676 nan 8.230 nan 0.000 0.410 53 T N -1.620 112.940 114.554 0.010 0.000 2.729 53 T HA 0.314 4.664 4.350 -0.000 0.000 0.298 53 T C 1.295 176.000 174.700 0.008 0.000 1.013 53 T CA -0.108 61.997 62.100 0.008 0.000 0.957 53 T CB 1.011 69.882 68.868 0.006 0.000 1.130 53 T HN 0.442 nan 8.240 nan 0.000 0.526 54 V N 1.250 121.167 119.914 0.005 0.000 2.261 54 V HA -0.003 4.117 4.120 -0.000 0.000 0.246 54 V C 3.075 179.170 176.094 0.002 0.000 1.047 54 V CA 2.139 64.442 62.300 0.003 0.000 1.015 54 V CB -1.958 29.866 31.823 0.002 0.000 0.642 54 V HN 1.108 nan 8.190 nan 0.000 0.446 55 G N -0.734 108.067 108.800 0.002 0.000 2.624 55 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.221 55 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.221 55 G C 1.538 176.439 174.900 0.002 0.000 1.169 55 G CA 1.167 46.268 45.100 0.001 0.000 0.771 55 G HN 0.481 nan 8.290 nan 0.000 0.598 56 Q N -0.634 119.168 119.800 0.004 0.000 2.354 56 Q HA 0.145 4.485 4.340 -0.000 0.000 0.203 56 Q C 2.515 178.519 176.000 0.006 0.000 0.933 56 Q CA 0.071 55.877 55.803 0.005 0.000 0.901 56 Q CB 0.058 28.800 28.738 0.007 0.000 1.007 56 Q HN 0.523 nan 8.270 nan 0.000 0.495 57 I N 0.425 120.998 120.570 0.007 0.000 2.454 57 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 57 I C 2.219 178.334 176.117 -0.003 0.000 1.156 57 I CA 1.464 62.769 61.300 0.008 0.000 1.433 57 I CB -0.044 37.961 38.000 0.009 0.000 1.082 57 I HN 0.072 nan 8.210 nan 0.000 0.432 58 T N -1.446 113.104 114.554 -0.006 0.000 3.044 58 T HA -0.060 4.290 4.350 -0.000 0.000 0.255 58 T C 1.862 176.555 174.700 -0.013 0.000 1.073 58 T CA 0.819 62.910 62.100 -0.014 0.000 1.125 58 T CB -0.202 68.659 68.868 -0.012 0.000 0.908 58 T HN 0.430 nan 8.240 nan 0.000 0.480 59 E N 0.293 120.489 120.200 -0.006 0.000 2.153 59 E HA -0.124 4.225 4.350 -0.000 0.000 0.194 59 E C 2.050 178.649 176.600 -0.002 0.000 0.988 59 E CA 0.954 57.352 56.400 -0.003 0.000 0.811 59 E CB 0.115 29.816 29.700 0.001 0.000 0.746 59 E HN 0.454 nan 8.360 nan 0.000 0.466 60 K N -0.129 120.271 120.400 -0.000 0.000 2.021 60 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 60 K C 2.344 178.937 176.600 -0.012 0.000 1.047 60 K CA 0.795 57.085 56.287 0.005 0.000 0.943 60 K CB 0.017 32.529 32.500 0.020 0.000 0.725 60 K HN 0.049 nan 8.250 nan 0.000 0.439 61 Q N -0.731 119.049 119.800 -0.033 0.000 1.803 61 Q HA -0.163 4.177 4.340 -0.000 0.000 0.284 61 Q C 1.649 177.616 176.000 -0.055 0.000 1.004 61 Q CA 2.200 57.959 55.803 -0.074 0.000 0.889 61 Q CB -0.312 28.373 28.738 -0.088 0.000 0.949 61 Q HN 0.616 nan 8.270 nan 0.000 0.418 62 G N -1.600 107.174 108.800 -0.043 0.000 2.551 62 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.186 62 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.186 62 G C -0.097 174.784 174.900 -0.032 0.000 1.002 62 G CA 0.065 45.146 45.100 -0.031 0.000 0.723 62 G HN 0.226 nan 8.290 nan 0.000 0.481 63 V N 2.925 122.814 119.914 -0.043 0.000 2.446 63 V HA 0.258 4.378 4.120 -0.000 0.000 0.276 63 V C 1.305 177.383 176.094 -0.027 0.000 1.030 63 V CA -0.001 62.276 62.300 -0.037 0.000 1.033 63 V CB 0.448 32.244 31.823 -0.047 0.000 0.993 63 V HN 0.410 nan 8.190 nan 0.000 0.477 64 N N 3.722 122.410 118.700 -0.020 0.000 2.201 64 N HA -0.005 4.735 4.740 -0.000 0.000 0.246 64 N C 0.502 176.004 175.510 -0.013 0.000 1.243 64 N CA 0.170 53.211 53.050 -0.015 0.000 0.894 64 N CB -0.077 38.403 38.487 -0.012 0.000 0.944 64 N HN 0.519 nan 8.380 nan 0.000 0.408 65 K N 1.387 121.781 120.400 -0.010 0.000 2.404 65 K HA -0.092 4.228 4.320 -0.000 0.000 0.271 65 K C 0.506 177.101 176.600 -0.009 0.000 1.130 65 K CA 0.862 57.144 56.287 -0.008 0.000 1.181 65 K CB -0.400 32.096 32.500 -0.007 0.000 0.840 65 K HN 0.657 nan 8.250 nan 0.000 0.483 66 A N 2.748 125.563 122.820 -0.008 0.000 3.776 66 A HA -0.365 3.955 4.320 -0.000 0.000 0.269 66 A C 1.789 179.367 177.584 -0.009 0.000 1.008 66 A CA 1.995 54.027 52.037 -0.007 0.000 1.013 66 A CB -1.780 17.217 19.000 -0.006 0.000 1.025 66 A HN 0.875 nan 8.150 nan 0.000 0.770 67 A N -0.946 121.867 122.820 -0.011 0.000 1.940 67 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 67 A C 2.167 179.743 177.584 -0.014 0.000 1.176 67 A CA 2.414 54.443 52.037 -0.013 0.000 0.631 67 A CB -0.793 18.196 19.000 -0.017 0.000 0.814 67 A HN 1.268 nan 8.150 nan 0.000 0.446 68 V N -0.941 118.965 119.914 -0.015 0.000 2.323 68 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 68 V C 2.646 178.735 176.094 -0.007 0.000 1.041 68 V CA 2.077 64.369 62.300 -0.014 0.000 1.025 68 V CB -1.073 30.741 31.823 -0.015 0.000 0.656 68 V HN 0.602 nan 8.190 nan 0.000 0.451 69 S N -0.351 115.346 115.700 -0.006 0.000 2.420 69 S HA -0.224 4.246 4.470 -0.000 0.000 0.237 69 S C 2.146 176.744 174.600 -0.003 0.000 1.023 69 S CA 1.584 59.782 58.200 -0.003 0.000 0.991 69 S CB -0.306 62.892 63.200 -0.003 0.000 0.792 69 S HN 0.564 nan 8.310 nan 0.000 0.488 70 R N -0.279 120.217 120.500 -0.005 0.000 2.115 70 R HA 0.110 4.450 4.340 -0.000 0.000 0.226 70 R C 2.425 178.722 176.300 -0.005 0.000 1.100 70 R CA 0.908 57.005 56.100 -0.005 0.000 0.980 70 R CB -0.161 30.135 30.300 -0.006 0.000 0.875 70 R HN 0.155 nan 8.270 nan 0.000 0.445 71 R N 0.329 120.826 120.500 -0.005 0.000 2.093 71 R HA -0.008 4.332 4.340 -0.000 0.000 0.224 71 R C 2.101 178.401 176.300 -0.001 0.000 1.101 71 R CA 0.740 56.838 56.100 -0.004 0.000 0.979 71 R CB -0.585 29.713 30.300 -0.004 0.000 0.877 71 R HN 0.009 nan 8.270 nan 0.000 0.441 72 V N 0.581 120.495 119.914 0.001 0.000 2.295 72 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 72 V C 1.923 178.018 176.094 0.002 0.000 1.049 72 V CA 1.796 64.098 62.300 0.004 0.000 1.024 72 V CB -0.347 31.479 31.823 0.005 0.000 0.648 72 V HN 0.156 nan 8.190 nan 0.000 0.447 73 K N -0.028 120.372 120.400 -0.000 0.000 2.217 73 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 73 K C 2.123 178.722 176.600 -0.002 0.000 1.051 73 K CA 0.805 57.091 56.287 -0.001 0.000 0.952 73 K CB -0.206 32.293 32.500 -0.001 0.000 0.736 73 K HN 0.287 nan 8.250 nan 0.000 0.453 74 K N 0.190 120.587 120.400 -0.004 0.000 2.057 74 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 74 K C 1.913 178.508 176.600 -0.008 0.000 1.050 74 K CA 1.080 57.363 56.287 -0.007 0.000 0.935 74 K CB -0.144 32.351 32.500 -0.008 0.000 0.715 74 K HN 0.179 nan 8.250 nan 0.000 0.439 75 L N 0.662 121.881 121.223 -0.007 0.000 2.240 75 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 75 L C 2.328 179.196 176.870 -0.002 0.000 1.106 75 L CA 0.389 55.224 54.840 -0.009 0.000 0.793 75 L CB -0.229 41.826 42.059 -0.007 0.000 0.927 75 L HN 0.084 nan 8.230 nan 0.000 0.446 76 L N -0.365 120.859 121.223 0.001 0.000 2.093 76 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 76 L C 2.294 179.165 176.870 0.002 0.000 1.085 76 L CA 0.993 55.834 54.840 0.003 0.000 0.755 76 L CB -0.456 41.605 42.059 0.003 0.000 0.904 76 L HN 0.327 nan 8.230 nan 0.000 0.435 77 N N -0.161 118.538 118.700 -0.001 0.000 2.381 77 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 77 N C 1.443 176.952 175.510 -0.002 0.000 1.025 77 N CA 1.225 54.275 53.050 -0.002 0.000 0.888 77 N CB 0.151 38.636 38.487 -0.003 0.000 0.965 77 N HN 0.303 nan 8.380 nan 0.000 0.438 78 A N 0.220 123.039 122.820 -0.001 0.000 2.308 78 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 78 A C 0.413 178.002 177.584 0.009 0.000 1.216 78 A CA 0.035 52.072 52.037 0.001 0.000 0.864 78 A CB 0.085 19.084 19.000 -0.002 0.000 0.902 78 A HN 0.279 nan 8.150 nan 0.000 0.499 79 E N -1.960 118.245 120.200 0.009 0.000 3.181 79 E HA -0.201 4.149 4.350 -0.000 0.000 0.293 79 E C 0.583 177.197 176.600 0.023 0.000 0.936 79 E CA 0.695 57.104 56.400 0.014 0.000 0.975 79 E CB -2.053 27.656 29.700 0.014 0.000 1.496 79 E HN 0.634 nan 8.360 nan 0.000 0.429 80 L N -0.433 120.801 121.223 0.019 0.000 2.375 80 L HA 0.136 4.476 4.340 -0.000 0.000 0.215 80 L C 0.495 177.378 176.870 0.023 0.000 1.108 80 L CA 0.526 55.380 54.840 0.024 0.000 0.830 80 L CB 0.622 42.682 42.059 0.003 0.000 0.959 80 L HN -0.057 nan 8.230 nan 0.000 0.457 81 V N 0.183 120.107 119.914 0.016 0.000 2.638 81 V HA 0.284 4.404 4.120 -0.000 0.000 0.306 81 V C -0.549 175.553 176.094 0.014 0.000 1.052 81 V CA -0.937 61.373 62.300 0.017 0.000 0.885 81 V CB 2.088 33.920 31.823 0.015 0.000 0.999 81 V HN 0.064 nan 8.190 nan 0.000 0.424 82 K N 3.829 124.239 120.400 0.015 0.000 2.123 82 K HA 0.654 4.974 4.320 -0.000 0.000 0.259 82 K C -0.480 176.127 176.600 0.011 0.000 0.960 82 K CA -0.688 55.606 56.287 0.013 0.000 0.872 82 K CB 2.262 34.770 32.500 0.013 0.000 1.079 82 K HN 0.440 nan 8.250 nan 0.000 0.440 97 I N 2.406 122.982 120.570 0.009 0.000 7.683 97 I HA -0.284 3.886 4.170 -0.000 0.000 0.126 97 I C -0.095 176.030 176.117 0.013 0.000 1.653 97 I CA 0.802 62.109 61.300 0.011 0.000 2.302 97 I CB -0.863 37.143 38.000 0.011 0.000 3.342 97 I HN 0.652 nan 8.210 nan 0.000 0.243 98 K N 6.428 126.836 120.400 0.014 0.000 4.485 98 K HA 0.828 5.148 4.320 -0.000 0.000 0.264 98 K C -0.592 176.019 176.600 0.019 0.000 1.023 98 K CA -0.828 55.469 56.287 0.016 0.000 1.902 98 K CB 0.919 33.428 32.500 0.014 0.000 3.087 98 K HN 0.445 nan 8.250 nan 0.000 0.774 99 L N 1.432 122.667 121.223 0.020 0.000 2.466 99 L HA 0.425 4.765 4.340 -0.000 0.000 0.258 99 L C -1.135 175.750 176.870 0.025 0.000 0.973 99 L CA -0.344 54.511 54.840 0.025 0.000 0.826 99 L CB 2.360 44.434 42.059 0.025 0.000 1.372 99 L HN 0.875 nan 8.230 nan 0.000 0.409 100 S N 1.835 117.553 115.700 0.031 0.000 2.719 100 S HA 0.278 4.748 4.470 -0.000 0.000 0.285 100 S C 0.920 175.542 174.600 0.037 0.000 1.137 100 S CA -0.274 57.945 58.200 0.031 0.000 1.012 100 S CB 0.913 64.133 63.200 0.033 0.000 1.134 100 S HN 0.770 nan 8.310 nan 0.000 0.544 101 N N 0.436 119.158 118.700 0.037 0.000 2.300 101 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 101 N C 1.613 177.158 175.510 0.060 0.000 1.016 101 N CA 0.641 53.715 53.050 0.040 0.000 0.876 101 N CB -0.083 38.424 38.487 0.032 0.000 0.979 101 N HN 0.514 nan 8.380 nan 0.000 0.432 102 K N -0.318 120.122 120.400 0.067 0.000 2.148 102 K HA -0.019 4.301 4.320 -0.000 0.000 0.204 102 K C 1.841 178.520 176.600 0.132 0.000 1.050 102 K CA 1.205 57.553 56.287 0.101 0.000 0.942 102 K CB -0.180 32.370 32.500 0.084 0.000 0.724 102 K HN 0.306 nan 8.250 nan 0.000 0.446 103 G N 0.973 109.829 108.800 0.093 0.000 2.403 103 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 103 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 103 G C 1.226 176.183 174.900 0.094 0.000 1.154 103 G CA 0.314 45.472 45.100 0.096 0.000 0.784 103 G HN 0.211 nan 8.290 nan 0.000 0.538 104 K N 0.204 120.643 120.400 0.065 0.000 2.063 104 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 104 K C 2.456 179.079 176.600 0.038 0.000 1.048 104 K CA 1.437 57.747 56.287 0.038 0.000 0.928 104 K CB -0.102 32.416 32.500 0.030 0.000 0.713 104 K HN 0.126 nan 8.250 nan 0.000 0.442 105 K N 0.474 120.925 120.400 0.084 0.000 2.009 105 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 105 K C 2.049 178.700 176.600 0.085 0.000 1.049 105 K CA 1.490 57.845 56.287 0.112 0.000 0.929 105 K CB -0.524 32.096 32.500 0.200 0.000 0.714 105 K HN 0.115 nan 8.250 nan 0.000 0.440 106 Y N 0.743 120.977 120.300 -0.110 0.000 2.030 106 Y HA -0.278 4.273 4.550 0.001 0.000 0.274 106 Y C 1.877 177.628 175.900 -0.249 0.000 1.153 106 Y CA 1.891 59.729 58.100 -0.436 0.000 1.115 106 Y CB -0.807 37.305 38.460 -0.580 0.000 0.969 106 Y HN 0.059 nan 8.280 nan 0.000 0.488 107 I N 0.888 121.255 120.570 -0.338 0.000 2.145 107 I HA -0.370 3.800 4.170 -0.000 0.000 0.244 107 I C 2.468 178.418 176.117 -0.279 0.000 1.075 107 I CA 1.775 62.851 61.300 -0.374 0.000 1.332 107 I CB -0.704 37.199 38.000 -0.161 0.000 1.033 107 I HN 0.242 nan 8.210 nan 0.000 0.410 108 K N -0.319 119.987 120.400 -0.158 0.000 2.020 108 K HA -0.283 4.036 4.320 -0.000 0.000 0.212 108 K C 2.179 178.697 176.600 -0.136 0.000 1.050 108 K CA 2.081 58.303 56.287 -0.109 0.000 0.929 108 K CB -0.351 32.119 32.500 -0.049 0.000 0.714 108 K HN 0.344 nan 8.250 nan 0.000 0.443 109 E N 0.737 120.857 120.200 -0.133 0.000 2.085 109 E HA -0.227 4.122 4.350 -0.000 0.000 0.194 109 E C 2.166 178.647 176.600 -0.198 0.000 0.994 109 E CA 1.169 57.503 56.400 -0.110 0.000 0.801 109 E CB 0.070 29.768 29.700 -0.003 0.000 0.743 109 E HN 0.161 nan 8.360 nan 0.000 0.453 110 R N 0.302 120.575 120.500 -0.379 0.000 2.080 110 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 110 R C 1.923 178.082 176.300 -0.235 0.000 1.137 110 R CA 1.669 57.528 56.100 -0.401 0.000 0.943 110 R CB 0.029 29.928 30.300 -0.668 0.000 0.846 110 R HN -0.060 nan 8.270 nan 0.000 0.431 111 K N 0.573 120.848 120.400 -0.209 0.000 2.063 111 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 111 K C 1.965 178.504 176.600 -0.101 0.000 1.048 111 K CA 1.545 57.752 56.287 -0.132 0.000 0.928 111 K CB -0.770 31.664 32.500 -0.110 0.000 0.713 111 K HN 0.340 nan 8.250 nan 0.000 0.442 112 A N 1.273 124.021 122.820 -0.120 0.000 1.917 112 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 112 A C 2.310 179.811 177.584 -0.137 0.000 1.182 112 A CA 1.696 53.644 52.037 -0.148 0.000 0.633 112 A CB -0.659 18.237 19.000 -0.172 0.000 0.819 112 A HN 0.258 nan 8.150 nan 0.000 0.448 113 I N -0.993 119.515 120.570 -0.103 0.000 2.202 113 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 113 I C 2.614 178.723 176.117 -0.012 0.000 1.091 113 I CA 1.103 62.372 61.300 -0.051 0.000 1.368 113 I CB -0.459 37.510 38.000 -0.051 0.000 1.058 113 I HN 0.234 nan 8.210 nan 0.000 0.410 114 M N 0.470 120.047 119.600 -0.039 0.000 2.108 114 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 114 M C 2.537 178.845 176.300 0.013 0.000 1.066 114 M CA 1.738 57.024 55.300 -0.024 0.000 1.107 114 M CB -1.384 31.183 32.600 -0.054 0.000 1.356 114 M HN 0.164 nan 8.290 nan 0.000 0.406 115 S N -0.794 114.921 115.700 0.024 0.000 2.345 115 S HA -0.139 4.330 4.470 -0.000 0.000 0.220 115 S C 1.825 176.505 174.600 0.133 0.000 1.031 115 S CA 1.032 59.271 58.200 0.065 0.000 0.996 115 S CB -0.480 62.757 63.200 0.063 0.000 0.882 115 S HN 0.438 nan 8.310 nan 0.000 0.445 116 H N 1.554 120.620 119.070 -0.007 0.000 2.321 116 H HA -0.079 4.477 4.556 0.000 0.000 0.295 116 H C 1.957 177.289 175.328 0.006 0.000 1.102 116 H CA 1.603 57.651 56.048 0.000 0.000 1.266 116 H CB -0.456 29.305 29.762 -0.002 0.000 1.363 116 H HN 0.249 nan 8.280 nan 0.000 0.492 117 I N -0.112 120.531 120.570 0.122 0.000 2.252 117 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 117 I C 2.609 178.755 176.117 0.048 0.000 1.102 117 I CA 1.229 62.566 61.300 0.062 0.000 1.385 117 I CB -1.705 36.324 38.000 0.048 0.000 1.064 117 I HN 0.229 nan 8.210 nan 0.000 0.414 118 A N 0.095 122.946 122.820 0.052 0.000 1.969 118 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 118 A C 2.617 180.237 177.584 0.061 0.000 1.169 118 A CA 1.899 53.969 52.037 0.055 0.000 0.635 118 A CB -0.647 18.381 19.000 0.046 0.000 0.810 118 A HN 0.436 nan 8.150 nan 0.000 0.445 119 S N 0.247 115.974 115.700 0.046 0.000 2.335 119 S HA -0.150 4.320 4.470 -0.000 0.000 0.217 119 S C 1.418 176.031 174.600 0.022 0.000 1.032 119 S CA 1.460 59.679 58.200 0.032 0.000 0.985 119 S CB -0.553 62.649 63.200 0.003 0.000 0.896 119 S HN 0.500 nan 8.310 nan 0.000 0.445 120 D N 0.693 121.087 120.400 -0.009 0.000 2.417 120 D HA -0.069 4.571 4.640 -0.000 0.000 0.225 120 D C 1.358 177.667 176.300 0.015 0.000 0.983 120 D CA 0.706 54.696 54.000 -0.016 0.000 0.949 120 D CB -0.205 40.575 40.800 -0.034 0.000 0.879 120 D HN 0.498 nan 8.370 nan 0.000 0.520 121 M N -1.592 118.038 119.600 0.051 0.000 2.331 121 M HA 0.077 4.557 4.480 -0.000 0.000 0.266 121 M C 1.312 177.707 176.300 0.158 0.000 1.055 121 M CA 0.526 55.877 55.300 0.085 0.000 1.048 121 M CB 0.939 33.595 32.600 0.093 0.000 1.460 121 M HN -0.232 nan 8.290 nan 0.000 0.519 122 T N -1.159 113.494 114.554 0.165 0.000 2.975 122 T HA 0.117 4.467 4.350 -0.000 0.000 0.261 122 T C 1.496 176.340 174.700 0.239 0.000 0.984 122 T CA 0.815 63.103 62.100 0.312 0.000 0.911 122 T CB 0.058 69.063 68.868 0.228 0.000 1.127 122 T HN 0.510 nan 8.240 nan 0.000 0.514 123 S N 1.875 117.633 115.700 0.096 0.000 2.488 123 S HA -0.151 4.319 4.470 -0.000 0.000 0.246 123 S C 1.472 176.074 174.600 0.003 0.000 0.992 123 S CA 1.610 59.837 58.200 0.043 0.000 0.963 123 S CB -0.421 62.782 63.200 0.004 0.000 0.754 123 S HN 0.777 nan 8.310 nan 0.000 0.519 124 D N -1.053 119.303 120.400 -0.074 0.000 2.369 124 D HA 0.106 4.745 4.640 -0.000 0.000 0.211 124 D C 0.148 176.348 176.300 -0.167 0.000 1.077 124 D CA -0.387 53.522 54.000 -0.152 0.000 0.842 124 D CB -0.247 40.407 40.800 -0.242 0.000 0.947 124 D HN 0.441 nan 8.370 nan 0.000 0.509 125 F N 1.539 121.492 119.950 0.005 0.000 2.378 125 F HA 0.158 4.681 4.527 -0.006 0.000 0.319 125 F C 1.161 176.962 175.800 0.002 0.000 1.155 125 F CA -0.525 57.478 58.000 0.005 0.000 1.157 125 F CB 0.951 39.957 39.000 0.010 0.000 1.252 125 F HN -0.248 nan 8.300 nan 0.000 0.550 126 D N 0.449 121.005 120.400 0.260 0.000 2.274 126 D HA 0.072 4.712 4.640 -0.000 0.000 0.239 126 D C 0.874 177.231 176.300 0.095 0.000 1.104 126 D CA 0.079 54.156 54.000 0.128 0.000 0.840 126 D CB 1.533 42.390 40.800 0.095 0.000 1.100 126 D HN 0.662 nan 8.370 nan 0.000 0.477 127 S N 4.341 120.080 115.700 0.065 0.000 2.399 127 S HA -0.283 4.187 4.470 -0.000 0.000 0.235 127 S C 1.707 176.316 174.600 0.014 0.000 1.063 127 S CA 0.939 59.160 58.200 0.036 0.000 1.070 127 S CB -0.105 63.110 63.200 0.025 0.000 0.904 127 S HN 0.520 nan 8.310 nan 0.000 0.456 128 K N 1.232 121.641 120.400 0.015 0.000 2.009 128 K HA -0.132 4.187 4.320 -0.000 0.000 0.210 128 K C 2.304 178.896 176.600 -0.015 0.000 1.049 128 K CA 1.916 58.203 56.287 0.000 0.000 0.929 128 K CB -0.482 32.022 32.500 0.006 0.000 0.714 128 K HN 0.653 nan 8.250 nan 0.000 0.440 129 E N 0.409 120.606 120.200 -0.005 0.000 2.033 129 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 129 E C 2.071 178.599 176.600 -0.120 0.000 1.011 129 E CA 1.473 57.846 56.400 -0.046 0.000 0.815 129 E CB -0.158 29.542 29.700 0.001 0.000 0.755 129 E HN 0.205 nan 8.360 nan 0.000 0.451 130 I N 1.472 121.967 120.570 -0.125 0.000 2.127 130 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 130 I C 2.225 178.286 176.117 -0.094 0.000 1.075 130 I CA 1.537 62.749 61.300 -0.147 0.000 1.334 130 I CB -1.392 36.556 38.000 -0.086 0.000 1.040 130 I HN 0.173 nan 8.210 nan 0.000 0.405 131 E N 0.716 120.882 120.200 -0.057 0.000 2.070 131 E HA -0.302 4.048 4.350 -0.000 0.000 0.197 131 E C 2.144 178.713 176.600 -0.052 0.000 1.004 131 E CA 1.772 58.146 56.400 -0.043 0.000 0.805 131 E CB -0.164 29.519 29.700 -0.028 0.000 0.744 131 E HN 0.241 nan 8.360 nan 0.000 0.451 132 K N 0.757 121.123 120.400 -0.058 0.000 2.152 132 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 132 K C 1.840 178.396 176.600 -0.074 0.000 1.048 132 K CA 0.832 57.084 56.287 -0.060 0.000 0.933 132 K CB -0.261 32.205 32.500 -0.057 0.000 0.721 132 K HN -0.031 nan 8.250 nan 0.000 0.447 133 V N 0.463 120.320 119.914 -0.095 0.000 2.358 133 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 133 V C 2.453 178.498 176.094 -0.082 0.000 1.047 133 V CA 2.035 64.270 62.300 -0.109 0.000 1.035 133 V CB -0.466 31.266 31.823 -0.152 0.000 0.658 133 V HN 0.364 nan 8.190 nan 0.000 0.452 134 R N 0.595 121.056 120.500 -0.066 0.000 2.070 134 R HA -0.193 4.147 4.340 -0.000 0.000 0.233 134 R C 2.272 178.550 176.300 -0.038 0.000 1.137 134 R CA 1.975 58.049 56.100 -0.043 0.000 0.945 134 R CB -0.629 29.651 30.300 -0.034 0.000 0.845 134 R HN 0.574 nan 8.270 nan 0.000 0.430 135 Q N -0.529 119.246 119.800 -0.042 0.000 2.197 135 Q HA -0.133 4.207 4.340 -0.000 0.000 0.207 135 Q C 1.956 177.930 176.000 -0.043 0.000 0.984 135 Q CA 1.739 57.516 55.803 -0.042 0.000 0.869 135 Q CB 0.029 28.740 28.738 -0.045 0.000 0.906 135 Q HN 0.256 nan 8.270 nan 0.000 0.426 136 V N 0.291 120.176 119.914 -0.049 0.000 2.649 136 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 136 V C 1.921 177.993 176.094 -0.037 0.000 1.054 136 V CA 1.023 63.294 62.300 -0.050 0.000 1.073 136 V CB -0.217 31.565 31.823 -0.068 0.000 0.699 136 V HN 0.315 nan 8.190 nan 0.000 0.463 137 L N -0.554 120.647 121.223 -0.035 0.000 2.209 137 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 137 L C 2.510 179.384 176.870 0.007 0.000 1.094 137 L CA 1.115 55.944 54.840 -0.018 0.000 0.790 137 L CB -0.440 41.607 42.059 -0.021 0.000 0.932 137 L HN 0.341 nan 8.230 nan 0.000 0.447 138 E N 0.554 120.756 120.200 0.003 0.000 2.031 138 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 138 E C 2.269 178.899 176.600 0.049 0.000 0.994 138 E CA 1.272 57.685 56.400 0.022 0.000 0.800 138 E CB -0.069 29.630 29.700 -0.002 0.000 0.752 138 E HN 0.390 nan 8.360 nan 0.000 0.447 139 I N 1.213 121.794 120.570 0.018 0.000 2.264 139 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 139 I C 2.169 178.351 176.117 0.108 0.000 1.111 139 I CA 1.191 62.517 61.300 0.042 0.000 1.382 139 I CB 0.001 37.996 38.000 -0.007 0.000 1.060 139 I HN 0.166 nan 8.210 nan 0.000 0.418 140 I N 0.475 121.081 120.570 0.060 0.000 2.439 140 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 140 I C 2.055 178.212 176.117 0.067 0.000 1.139 140 I CA 1.260 62.592 61.300 0.052 0.000 1.438 140 I CB -0.354 37.654 38.000 0.013 0.000 1.085 140 I HN 0.250 nan 8.210 nan 0.000 0.427 141 D N 0.108 120.554 120.400 0.077 0.000 2.224 141 D HA -0.244 4.396 4.640 -0.000 0.000 0.205 141 D C 2.027 178.389 176.300 0.105 0.000 0.965 141 D CA 1.087 55.131 54.000 0.073 0.000 0.852 141 D CB -0.053 40.787 40.800 0.067 0.000 0.947 141 D HN 0.356 nan 8.370 nan 0.000 0.494 142 Y N 1.065 121.372 120.300 0.012 0.000 2.242 142 Y HA -0.029 4.522 4.550 0.002 0.000 0.291 142 Y C 2.173 178.091 175.900 0.031 0.000 1.137 142 Y CA 1.630 59.740 58.100 0.018 0.000 1.181 142 Y CB 0.017 38.484 38.460 0.011 0.000 0.989 142 Y HN -0.138 nan 8.280 nan 0.000 0.527 143 R N -0.320 120.243 120.500 0.106 0.000 2.119 143 R HA -0.018 4.322 4.340 -0.000 0.000 0.222 143 R C 2.271 178.592 176.300 0.035 0.000 1.088 143 R CA 1.347 57.476 56.100 0.048 0.000 0.984 143 R CB -0.233 30.134 30.300 0.111 0.000 0.884 143 R HN 0.372 nan 8.270 nan 0.000 0.447 144 I N 1.177 121.763 120.570 0.026 0.000 2.090 144 I HA -0.357 3.813 4.170 -0.000 0.000 0.236 144 I C 2.300 178.437 176.117 0.032 0.000 1.064 144 I CA 1.640 62.949 61.300 0.015 0.000 1.324 144 I CB -0.281 37.719 38.000 0.000 0.000 1.044 144 I HN 0.234 nan 8.210 nan 0.000 0.399 145 Q N 0.448 120.245 119.800 -0.005 0.000 2.045 145 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 145 Q C 2.278 178.255 176.000 -0.039 0.000 0.991 145 Q CA 2.539 58.330 55.803 -0.021 0.000 0.851 145 Q CB -0.392 28.317 28.738 -0.047 0.000 0.911 145 Q HN 0.621 nan 8.270 nan 0.000 0.418 146 S N -0.319 115.309 115.700 -0.120 0.000 2.402 146 S HA -0.247 4.223 4.470 -0.000 0.000 0.233 146 S C 1.778 176.362 174.600 -0.027 0.000 1.030 146 S CA 1.374 59.488 58.200 -0.143 0.000 1.003 146 S CB -0.528 62.509 63.200 -0.271 0.000 0.813 146 S HN 0.460 nan 8.310 nan 0.000 0.477 147 Y N 2.668 122.918 120.300 -0.084 0.000 2.269 147 Y HA 0.043 4.593 4.550 -0.000 0.000 0.294 147 Y C 2.626 178.502 175.900 -0.040 0.000 1.120 147 Y CA 1.400 59.470 58.100 -0.050 0.000 1.159 147 Y CB -0.819 37.621 38.460 -0.033 0.000 1.024 147 Y HN 0.259 nan 8.280 nan 0.000 0.532 148 T N -0.205 114.482 114.554 0.223 0.000 2.622 148 T HA -0.261 4.089 4.350 -0.000 0.000 0.266 148 T C 2.197 176.930 174.700 0.054 0.000 1.047 148 T CA 2.243 64.424 62.100 0.136 0.000 1.159 148 T CB -0.910 67.998 68.868 0.067 0.000 0.863 148 T HN 0.564 nan 8.240 nan 0.000 0.422 149 S N 1.841 117.548 115.700 0.012 0.000 2.381 149 S HA -0.196 4.274 4.470 -0.000 0.000 0.230 149 S C 1.333 175.910 174.600 -0.038 0.000 1.052 149 S CA 1.277 59.465 58.200 -0.020 0.000 1.068 149 S CB -0.611 62.564 63.200 -0.042 0.000 0.918 149 S HN 0.363 nan 8.310 nan 0.000 0.448 150 K N 2.752 123.110 120.400 -0.071 0.000 2.989 150 K HA 0.300 4.619 4.320 -0.000 0.000 0.264 150 K C 0.418 176.965 176.600 -0.087 0.000 1.228 150 K CA -0.222 55.998 56.287 -0.112 0.000 1.186 150 K CB -0.762 31.613 32.500 -0.209 0.000 1.409 150 K HN 0.259 nan 8.250 nan 0.000 0.271 151 L N 0.000 121.201 121.223 -0.036 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 151 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502