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 1f1c_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTEELRTFPI NAQGDTAVLS LKEIKKGQQV FNAACAQCHA LGVTRTNPDV DATA SEQUENCE NLSPEALALA TPPRDNIAAL VDYIKNPTTY DGFVEISELH PSLKSSDIFP DATA SEQUENCE KMRNISEDDL YNVAGYILLQ PKVRGEQWG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.854 176.870 -0.026 0.000 1.165 3 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 3 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 4 T N -1.212 113.319 114.554 -0.037 0.000 2.791 4 T HA 0.098 4.466 4.350 0.030 0.000 0.323 4 T C 0.996 175.660 174.700 -0.060 0.000 1.082 4 T CA 0.362 62.436 62.100 -0.043 0.000 1.084 4 T CB 0.628 69.467 68.868 -0.048 0.000 0.992 4 T HN 0.635 nan 8.240 nan 0.000 0.547 5 E N 0.060 120.226 120.200 -0.057 0.000 2.338 5 E HA -0.118 4.250 4.350 0.030 0.000 0.197 5 E C 1.872 178.400 176.600 -0.119 0.000 1.007 5 E CA 0.744 57.102 56.400 -0.071 0.000 0.849 5 E CB 0.001 29.672 29.700 -0.048 0.000 0.774 5 E HN 0.782 nan 8.360 nan 0.000 0.506 6 E N 1.356 121.487 120.200 -0.114 0.000 2.028 6 E HA -0.119 4.248 4.350 0.030 0.000 0.190 6 E C 1.884 178.355 176.600 -0.216 0.000 0.984 6 E CA 0.948 57.263 56.400 -0.142 0.000 0.800 6 E CB -0.223 29.416 29.700 -0.101 0.000 0.758 6 E HN 0.202 nan 8.360 nan 0.000 0.448 7 L N -0.067 121.043 121.223 -0.188 0.000 2.191 7 L HA -0.075 4.282 4.340 0.030 0.000 0.212 7 L C 2.005 178.625 176.870 -0.417 0.000 1.103 7 L CA 1.110 55.815 54.840 -0.225 0.000 0.769 7 L CB -0.223 41.761 42.059 -0.125 0.000 0.908 7 L HN 0.013 nan 8.230 nan 0.000 0.438 8 R N -0.897 119.371 120.500 -0.386 0.000 2.363 8 R HA 0.085 4.443 4.340 0.030 0.000 0.236 8 R C -0.106 175.688 176.300 -0.844 0.000 0.966 8 R CA 0.017 55.819 56.100 -0.498 0.000 1.100 8 R CB 0.003 30.246 30.300 -0.096 0.000 1.125 8 R HN 0.070 nan 8.270 nan 0.000 0.514 9 T N 1.242 115.259 114.554 -0.896 0.000 2.743 9 T HA 0.414 4.782 4.350 0.030 0.000 0.292 9 T C -0.640 173.573 174.700 -0.811 0.000 0.972 9 T CA -0.177 61.556 62.100 -0.611 0.000 0.967 9 T CB 0.432 69.117 68.868 -0.304 0.000 0.926 9 T HN -0.061 nan 8.240 nan 0.000 0.459 10 F N 2.944 122.861 119.950 -0.055 0.000 2.611 10 F HA 0.562 5.106 4.527 0.028 0.000 0.324 10 F C -2.498 173.276 175.800 -0.043 0.000 1.061 10 F CA -3.236 54.725 58.000 -0.065 0.000 0.954 10 F CB 0.990 39.930 39.000 -0.100 0.000 1.301 10 F HN 0.235 nan 8.300 nan 0.000 0.482 11 P HA 0.233 nan 4.420 nan 0.000 0.282 11 P C 0.689 178.044 177.300 0.091 0.000 1.274 11 P CA 0.022 63.174 63.100 0.087 0.000 0.770 11 P CB 0.971 32.706 31.700 0.059 0.000 0.867 12 I N 2.587 123.209 120.570 0.086 0.000 2.584 12 I HA -0.080 4.108 4.170 0.030 0.000 0.255 12 I C 0.132 176.290 176.117 0.069 0.000 1.145 12 I CA 1.110 62.464 61.300 0.089 0.000 1.462 12 I CB 0.188 38.258 38.000 0.118 0.000 1.102 12 I HN 0.397 nan 8.210 nan 0.000 0.433 13 N N -0.278 118.455 118.700 0.056 0.000 3.157 13 N HA 0.342 5.100 4.740 0.030 0.000 0.291 13 N C 0.097 175.628 175.510 0.034 0.000 1.515 13 N CA -0.092 52.984 53.050 0.045 0.000 0.807 13 N CB 0.901 39.414 38.487 0.043 0.000 1.672 13 N HN -0.134 nan 8.380 nan 0.000 0.592 14 A N -1.199 121.638 122.820 0.028 0.000 2.208 14 A HA 0.005 4.342 4.320 0.030 0.000 0.209 14 A C 0.846 178.440 177.584 0.018 0.000 1.161 14 A CA 0.534 52.584 52.037 0.021 0.000 0.782 14 A CB -0.480 18.531 19.000 0.017 0.000 0.816 14 A HN 0.513 nan 8.150 nan 0.000 0.477 15 Q N -1.047 118.765 119.800 0.020 0.000 2.444 15 Q HA 0.168 4.526 4.340 0.030 0.000 0.206 15 Q C 1.270 177.280 176.000 0.016 0.000 0.948 15 Q CA 0.737 56.550 55.803 0.017 0.000 0.946 15 Q CB -0.112 28.637 28.738 0.018 0.000 1.027 15 Q HN 0.949 nan 8.270 nan 0.000 0.513 16 G N 0.852 109.663 108.800 0.019 0.000 2.175 16 G HA2 -0.205 3.773 3.960 0.030 0.000 0.244 16 G HA3 -0.205 3.773 3.960 0.030 0.000 0.244 16 G C -0.291 174.621 174.900 0.020 0.000 0.982 16 G CA -0.013 45.097 45.100 0.017 0.000 0.641 16 G HN 0.339 nan 8.290 nan 0.000 0.527 17 D N 1.667 122.083 120.400 0.026 0.000 2.449 17 D HA 0.461 5.119 4.640 0.030 0.000 0.236 17 D C 1.159 177.482 176.300 0.037 0.000 1.149 17 D CA 1.400 55.418 54.000 0.030 0.000 0.878 17 D CB 0.952 41.775 40.800 0.037 0.000 1.198 17 D HN 0.546 nan 8.370 nan 0.000 0.446 18 T N -1.967 112.607 114.554 0.032 0.000 2.918 18 T HA 0.810 5.178 4.350 0.030 0.000 0.286 18 T C -0.556 174.176 174.700 0.054 0.000 1.026 18 T CA -1.032 61.088 62.100 0.033 0.000 1.031 18 T CB 1.943 70.810 68.868 -0.002 0.000 1.046 18 T HN 0.372 nan 8.240 nan 0.000 0.479 19 A N 1.419 124.285 122.820 0.077 0.000 2.455 19 A HA 0.692 5.030 4.320 0.030 0.000 0.300 19 A C -0.885 176.760 177.584 0.103 0.000 1.040 19 A CA -0.857 51.250 52.037 0.116 0.000 0.697 19 A CB 1.762 20.875 19.000 0.189 0.000 1.265 19 A HN 0.867 nan 8.150 nan 0.000 0.407 20 V N 3.298 123.265 119.914 0.089 0.000 2.328 20 V HA 0.344 4.482 4.120 0.030 0.000 0.278 20 V C -0.424 175.753 176.094 0.137 0.000 1.021 20 V CA -0.326 62.006 62.300 0.053 0.000 0.838 20 V CB 0.553 32.383 31.823 0.011 0.000 0.999 20 V HN 0.727 nan 8.190 nan 0.000 0.447 21 L N 4.395 125.742 121.223 0.208 0.000 2.375 21 L HA 0.473 4.831 4.340 0.030 0.000 0.271 21 L C 0.907 177.873 176.870 0.161 0.000 1.107 21 L CA 0.660 55.637 54.840 0.229 0.000 0.806 21 L CB 1.693 43.894 42.059 0.236 0.000 1.146 21 L HN 0.831 nan 8.230 nan 0.000 0.447 22 S N 1.617 117.402 115.700 0.143 0.000 2.592 22 S HA 0.188 4.676 4.470 0.030 0.000 0.271 22 S C 0.959 175.613 174.600 0.091 0.000 1.326 22 S CA -0.561 57.697 58.200 0.096 0.000 1.024 22 S CB 0.673 63.923 63.200 0.083 0.000 0.921 22 S HN 0.567 nan 8.310 nan 0.000 0.527 23 L N 1.876 123.138 121.223 0.065 0.000 2.083 23 L HA 0.017 4.375 4.340 0.030 0.000 0.209 23 L C 2.447 179.348 176.870 0.051 0.000 1.083 23 L CA 1.940 56.814 54.840 0.057 0.000 0.752 23 L CB -1.083 40.999 42.059 0.038 0.000 0.899 23 L HN 0.986 nan 8.230 nan 0.000 0.433 24 K N -0.333 120.096 120.400 0.048 0.000 2.063 24 K HA -0.237 4.101 4.320 0.030 0.000 0.208 24 K C 1.925 178.554 176.600 0.048 0.000 1.048 24 K CA 2.053 58.365 56.287 0.041 0.000 0.928 24 K CB -0.132 32.391 32.500 0.039 0.000 0.713 24 K HN 0.524 nan 8.250 nan 0.000 0.442 25 E N 0.345 120.588 120.200 0.072 0.000 2.110 25 E HA -0.185 4.183 4.350 0.030 0.000 0.193 25 E C 2.048 178.680 176.600 0.054 0.000 0.988 25 E CA 1.402 57.855 56.400 0.088 0.000 0.804 25 E CB -0.113 29.681 29.700 0.157 0.000 0.745 25 E HN 0.385 nan 8.360 nan 0.000 0.458 26 I N 1.065 121.664 120.570 0.048 0.000 2.315 26 I HA -0.240 3.948 4.170 0.030 0.000 0.248 26 I C 2.287 178.412 176.117 0.014 0.000 1.117 26 I CA 0.801 62.126 61.300 0.041 0.000 1.404 26 I CB -0.180 37.862 38.000 0.071 0.000 1.071 26 I HN -0.019 nan 8.210 nan 0.000 0.419 27 K N 1.274 121.679 120.400 0.009 0.000 2.097 27 K HA -0.154 4.184 4.320 0.030 0.000 0.206 27 K C 2.020 178.589 176.600 -0.052 0.000 1.049 27 K CA 1.392 57.666 56.287 -0.021 0.000 0.933 27 K CB -0.251 32.248 32.500 -0.001 0.000 0.717 27 K HN 0.379 nan 8.250 nan 0.000 0.442 28 K N -0.434 119.953 120.400 -0.021 0.000 2.155 28 K HA -0.042 4.296 4.320 0.030 0.000 0.203 28 K C 2.207 178.783 176.600 -0.039 0.000 1.052 28 K CA 1.060 57.336 56.287 -0.017 0.000 0.948 28 K CB -0.180 32.331 32.500 0.018 0.000 0.728 28 K HN 0.207 nan 8.250 nan 0.000 0.448 29 G N 1.317 110.090 108.800 -0.045 0.000 2.418 29 G HA2 -0.313 3.665 3.960 0.030 0.000 0.217 29 G HA3 -0.313 3.665 3.960 0.030 0.000 0.217 29 G C 1.393 176.155 174.900 -0.229 0.000 1.158 29 G CA 0.556 45.628 45.100 -0.047 0.000 0.771 29 G HN 0.313 nan 8.290 nan 0.000 0.545 30 Q N -0.200 119.280 119.800 -0.534 0.000 2.061 30 Q HA -0.210 4.148 4.340 0.030 0.000 0.204 30 Q C 2.640 178.435 176.000 -0.341 0.000 0.984 30 Q CA 1.866 57.081 55.803 -0.979 0.000 0.846 30 Q CB -0.186 28.103 28.738 -0.747 0.000 0.902 30 Q HN 0.626 nan 8.270 nan 0.000 0.421 31 Q N -0.544 119.152 119.800 -0.173 0.000 2.014 31 Q HA -0.188 4.170 4.340 0.030 0.000 0.207 31 Q C 2.214 178.202 176.000 -0.020 0.000 0.993 31 Q CA 2.136 57.900 55.803 -0.064 0.000 0.850 31 Q CB -0.152 28.562 28.738 -0.039 0.000 0.916 31 Q HN 0.273 nan 8.270 nan 0.000 0.417 32 V N 0.497 120.407 119.914 -0.007 0.000 2.332 32 V HA -0.273 3.865 4.120 0.030 0.000 0.248 32 V C 1.907 178.029 176.094 0.047 0.000 1.055 32 V CA 1.953 64.268 62.300 0.024 0.000 1.038 32 V CB -0.639 31.211 31.823 0.045 0.000 0.651 32 V HN 0.326 nan 8.190 nan 0.000 0.450 33 F N 1.774 121.679 119.950 -0.074 0.000 2.075 33 F HA -0.191 4.353 4.527 0.028 0.000 0.297 33 F C 2.363 178.173 175.800 0.016 0.000 1.113 33 F CA 2.045 60.044 58.000 -0.001 0.000 1.218 33 F CB -0.381 38.623 39.000 0.007 0.000 0.984 33 F HN 0.178 nan 8.300 nan 0.000 0.472 34 N N 0.482 119.301 118.700 0.200 0.000 2.364 34 N HA -0.128 4.630 4.740 0.030 0.000 0.183 34 N C 1.723 177.239 175.510 0.009 0.000 1.022 34 N CA 1.202 54.329 53.050 0.128 0.000 0.883 34 N CB -0.515 38.035 38.487 0.105 0.000 0.965 34 N HN 0.467 nan 8.380 nan 0.000 0.438 35 A N -0.109 122.701 122.820 -0.017 0.000 1.943 35 A HA 0.385 4.723 4.320 0.030 0.000 0.213 35 A C 1.931 179.477 177.584 -0.063 0.000 1.181 35 A CA 1.185 53.206 52.037 -0.028 0.000 0.653 35 A CB -0.058 18.936 19.000 -0.011 0.000 0.833 35 A HN 0.246 nan 8.150 nan 0.000 0.451 36 A N -2.274 120.482 122.820 -0.107 0.000 2.382 36 A HA 0.350 4.688 4.320 0.030 0.000 0.228 36 A C 1.382 178.813 177.584 -0.255 0.000 1.217 36 A CA 0.966 52.918 52.037 -0.142 0.000 0.923 36 A CB -0.264 18.678 19.000 -0.097 0.000 0.979 36 A HN 0.559 nan 8.150 nan 0.000 0.515 37 C N -2.406 116.650 119.300 -0.406 0.000 3.480 37 C HA 0.446 4.924 4.460 0.030 0.000 0.480 37 C C 2.634 177.325 174.990 -0.498 0.000 1.410 37 C CA 0.130 58.814 59.018 -0.557 0.000 2.172 37 C CB -0.267 26.852 27.740 -1.036 0.000 3.162 37 C HN 0.608 nan 8.230 nan 0.000 0.635 38 A N 1.163 123.729 122.820 -0.423 0.000 2.076 38 A HA -0.273 4.065 4.320 0.030 0.000 0.220 38 A C 2.187 179.730 177.584 -0.069 0.000 1.160 38 A CA 1.975 53.957 52.037 -0.092 0.000 0.653 38 A CB -0.727 18.309 19.000 0.060 0.000 0.801 38 A HN 0.755 nan 8.150 nan 0.000 0.455 39 Q N -0.905 118.820 119.800 -0.125 0.000 2.124 39 Q HA -0.199 4.159 4.340 0.030 0.000 0.202 39 Q C 1.288 177.203 176.000 -0.140 0.000 0.977 39 Q CA 2.098 57.838 55.803 -0.105 0.000 0.850 39 Q CB -0.197 28.479 28.738 -0.104 0.000 0.901 39 Q HN 0.675 nan 8.270 nan 0.000 0.429 40 C N -0.882 118.272 119.300 -0.243 0.000 3.491 40 C HA 0.304 4.782 4.460 0.030 0.000 0.298 40 C C 0.719 175.453 174.990 -0.427 0.000 1.424 40 C CA -0.601 58.207 59.018 -0.349 0.000 1.772 40 C CB -0.184 27.266 27.740 -0.482 0.000 2.447 40 C HN 0.482 nan 8.230 nan 0.000 0.670 41 H N 0.535 119.559 119.070 -0.077 0.000 2.916 41 H HA 0.406 4.979 4.556 0.028 0.000 0.262 41 H C 0.945 176.321 175.328 0.079 0.000 1.178 41 H CA 0.166 56.208 56.048 -0.010 0.000 1.090 41 H CB 0.007 29.812 29.762 0.070 0.000 1.657 41 H HN 0.378 nan 8.280 nan 0.000 0.601 42 A N 1.144 124.062 122.820 0.163 0.000 2.565 42 A HA 0.148 4.486 4.320 0.030 0.000 0.237 42 A C 0.952 178.543 177.584 0.012 0.000 1.053 42 A CA 0.103 52.258 52.037 0.195 0.000 0.755 42 A CB -0.040 19.032 19.000 0.121 0.000 0.980 42 A HN 0.468 nan 8.150 nan 0.000 0.506 43 L N 0.659 121.880 121.223 -0.004 0.000 4.496 43 L HA -0.217 4.141 4.340 0.030 0.000 0.419 43 L C 1.449 177.724 176.870 -0.993 0.000 1.139 43 L CA 1.767 56.478 54.840 -0.214 0.000 0.975 43 L CB -1.781 40.227 42.059 -0.085 0.000 2.099 43 L HN 2.392 nan 8.230 nan 0.000 0.818 44 G N -2.013 105.787 108.800 -1.667 0.000 2.160 44 G HA2 -0.214 3.764 3.960 0.030 0.000 0.251 44 G HA3 -0.214 3.764 3.960 0.030 0.000 0.251 44 G C 0.276 174.704 174.900 -0.786 0.000 1.008 44 G CA 0.518 44.389 45.100 -2.047 0.000 0.724 44 G HN 0.643 nan 8.290 nan 0.000 0.514 45 V N -0.631 119.053 119.914 -0.382 0.000 3.302 45 V HA 0.885 5.023 4.120 0.030 0.000 0.316 45 V C 0.467 176.603 176.094 0.069 0.000 1.111 45 V CA 0.281 62.484 62.300 -0.162 0.000 1.029 45 V CB 2.200 33.943 31.823 -0.133 0.000 1.170 45 V HN 0.321 nan 8.190 nan 0.000 0.452 46 T N 2.858 117.430 114.554 0.030 0.000 3.009 46 T HA 0.351 4.718 4.350 0.030 0.000 0.346 46 T C 0.837 175.497 174.700 -0.068 0.000 1.092 46 T CA -0.373 61.743 62.100 0.027 0.000 1.080 46 T CB 0.917 69.843 68.868 0.096 0.000 1.037 46 T HN 0.635 nan 8.240 nan 0.000 0.487 47 R N 1.491 121.921 120.500 -0.116 0.000 2.133 47 R HA -0.153 4.205 4.340 0.030 0.000 0.245 47 R C 2.136 178.395 176.300 -0.070 0.000 1.137 47 R CA 2.342 58.388 56.100 -0.091 0.000 0.947 47 R CB -0.330 29.907 30.300 -0.104 0.000 0.865 47 R HN 0.649 nan 8.270 nan 0.000 0.437 48 T N -2.696 111.815 114.554 -0.072 0.000 3.163 48 T HA 0.106 4.474 4.350 0.030 0.000 0.252 48 T C 0.293 174.973 174.700 -0.035 0.000 1.056 48 T CA -0.202 61.871 62.100 -0.046 0.000 0.947 48 T CB 0.158 69.003 68.868 -0.038 0.000 1.016 48 T HN 0.013 nan 8.240 nan 0.000 0.554 49 N N 1.405 120.081 118.700 -0.040 0.000 2.839 49 N HA 0.219 4.977 4.740 0.030 0.000 0.230 49 N C -2.441 173.034 175.510 -0.059 0.000 1.388 49 N CA -1.592 51.433 53.050 -0.041 0.000 0.747 49 N CB 1.862 40.333 38.487 -0.026 0.000 1.411 49 N HN -0.065 nan 8.380 nan 0.000 0.556 50 P HA -0.153 nan 4.420 nan 0.000 0.216 50 P C 0.555 177.795 177.300 -0.099 0.000 1.154 50 P CA 1.280 64.337 63.100 -0.071 0.000 0.865 50 P CB 0.580 32.245 31.700 -0.059 0.000 0.789 51 D N 0.019 120.345 120.400 -0.122 0.000 2.117 51 D HA -0.062 4.596 4.640 0.030 0.000 0.197 51 D C 0.969 177.094 176.300 -0.291 0.000 0.987 51 D CA 0.886 54.778 54.000 -0.180 0.000 0.829 51 D CB -0.442 40.248 40.800 -0.184 0.000 0.961 51 D HN 0.096 nan 8.370 nan 0.000 0.460 52 V N 2.621 122.343 119.914 -0.320 0.000 1.973 52 V HA 0.069 4.206 4.120 0.030 0.000 0.255 52 V C 0.417 176.419 176.094 -0.153 0.000 1.605 52 V CA -0.356 61.712 62.300 -0.387 0.000 1.542 52 V CB -0.979 30.666 31.823 -0.297 0.000 1.504 52 V HN -0.009 nan 8.190 nan 0.000 0.505 53 N N 1.517 120.131 118.700 -0.143 0.000 2.374 53 N HA 0.428 5.186 4.740 0.030 0.000 0.284 53 N C 0.633 176.076 175.510 -0.111 0.000 1.280 53 N CA -0.374 52.611 53.050 -0.108 0.000 0.963 53 N CB 0.596 39.005 38.487 -0.129 0.000 1.141 53 N HN 0.345 nan 8.380 nan 0.000 0.565 54 L N -0.048 121.079 121.223 -0.161 0.000 2.818 54 L HA 0.261 4.619 4.340 0.030 0.000 0.243 54 L C 0.164 177.116 176.870 0.138 0.000 1.185 54 L CA -0.142 54.668 54.840 -0.050 0.000 0.988 54 L CB -0.339 41.699 42.059 -0.035 0.000 1.292 54 L HN 0.452 nan 8.230 nan 0.000 0.519 55 S N -0.668 115.049 115.700 0.028 0.000 2.601 55 S HA 0.279 4.767 4.470 0.030 0.000 0.271 55 S C -1.320 173.344 174.600 0.108 0.000 1.305 55 S CA -1.130 57.145 58.200 0.124 0.000 1.022 55 S CB 1.077 64.298 63.200 0.035 0.000 0.940 55 S HN -0.035 nan 8.310 nan 0.000 0.525 56 P HA -0.241 nan 4.420 nan 0.000 0.215 56 P C 1.485 178.817 177.300 0.053 0.000 1.157 56 P CA 1.675 64.812 63.100 0.062 0.000 0.868 56 P CB -0.118 31.610 31.700 0.046 0.000 0.788 57 E N 0.950 121.181 120.200 0.051 0.000 2.038 57 E HA -0.211 4.157 4.350 0.030 0.000 0.195 57 E C 2.177 178.822 176.600 0.075 0.000 1.000 57 E CA 1.733 58.163 56.400 0.051 0.000 0.803 57 E CB -1.370 28.354 29.700 0.039 0.000 0.750 57 E HN 0.163 nan 8.360 nan 0.000 0.448 58 A N 2.059 124.921 122.820 0.071 0.000 1.877 58 A HA -0.110 4.227 4.320 0.030 0.000 0.216 58 A C 2.528 180.234 177.584 0.204 0.000 1.186 58 A CA 1.513 53.620 52.037 0.116 0.000 0.620 58 A CB -0.858 18.145 19.000 0.004 0.000 0.822 58 A HN 0.245 nan 8.150 nan 0.000 0.443 59 L N -0.779 120.509 121.223 0.108 0.000 2.012 59 L HA -0.247 4.111 4.340 0.030 0.000 0.210 59 L C 3.096 179.996 176.870 0.051 0.000 1.073 59 L CA 1.258 56.141 54.840 0.070 0.000 0.748 59 L CB -0.598 41.475 42.059 0.024 0.000 0.891 59 L HN 0.456 nan 8.230 nan 0.000 0.431 60 A N -0.602 122.247 122.820 0.049 0.000 2.019 60 A HA -0.142 4.196 4.320 0.030 0.000 0.219 60 A C 1.875 179.469 177.584 0.017 0.000 1.164 60 A CA 1.354 53.407 52.037 0.027 0.000 0.644 60 A CB -0.377 18.641 19.000 0.030 0.000 0.805 60 A HN 0.308 nan 8.150 nan 0.000 0.449 61 L N -0.815 120.443 121.223 0.059 0.000 2.611 61 L HA 0.343 4.701 4.340 0.030 0.000 0.229 61 L C 1.342 178.094 176.870 -0.198 0.000 1.137 61 L CA 0.193 55.053 54.840 0.034 0.000 0.901 61 L CB -1.057 41.097 42.059 0.158 0.000 1.098 61 L HN 0.354 nan 8.230 nan 0.000 0.456 62 A N -1.060 121.590 122.820 -0.284 0.000 2.280 62 A HA 0.585 4.923 4.320 0.030 0.000 0.268 62 A C 0.134 177.489 177.584 -0.381 0.000 1.111 62 A CA -0.062 51.559 52.037 -0.693 0.000 0.814 62 A CB 0.159 18.993 19.000 -0.276 0.000 1.093 62 A HN 0.209 nan 8.150 nan 0.000 0.498 63 T N 2.559 116.919 114.554 -0.323 0.000 2.892 63 T HA 0.535 4.903 4.350 0.030 0.000 0.311 63 T C -2.706 171.967 174.700 -0.045 0.000 1.033 63 T CA -0.585 61.430 62.100 -0.140 0.000 0.991 63 T CB 1.280 70.082 68.868 -0.110 0.000 0.981 63 T HN 0.455 nan 8.240 nan 0.000 0.457 64 P HA 0.391 nan 4.420 nan 0.000 0.277 64 P C -2.707 174.570 177.300 -0.038 0.000 1.271 64 P CA -1.898 61.188 63.100 -0.025 0.000 0.795 64 P CB -0.281 31.421 31.700 0.003 0.000 1.101 65 P HA 0.053 nan 4.420 nan 0.000 0.264 65 P C 0.196 177.489 177.300 -0.012 0.000 1.183 65 P CA 0.460 63.541 63.100 -0.031 0.000 0.763 65 P CB 0.209 31.899 31.700 -0.016 0.000 0.807 66 R N 2.314 122.804 120.500 -0.018 0.000 2.694 66 R HA 0.092 4.450 4.340 0.030 0.000 0.334 66 R C -0.051 176.238 176.300 -0.018 0.000 1.143 66 R CA 0.123 56.213 56.100 -0.017 0.000 1.073 66 R CB -0.497 29.761 30.300 -0.071 0.000 1.366 66 R HN 0.517 nan 8.270 nan 0.000 0.577 67 D N -0.021 120.376 120.400 -0.005 0.000 2.395 67 D HA -0.015 4.643 4.640 0.030 0.000 0.226 67 D C -0.039 176.263 176.300 0.003 0.000 1.146 67 D CA -0.284 53.715 54.000 -0.001 0.000 0.830 67 D CB -0.065 40.741 40.800 0.009 0.000 0.958 67 D HN 0.140 nan 8.370 nan 0.000 0.501 68 N N -0.202 118.498 118.700 -0.000 0.000 2.396 68 N HA 0.175 4.932 4.740 0.030 0.000 0.275 68 N C 0.605 176.108 175.510 -0.011 0.000 1.218 68 N CA -0.738 52.316 53.050 0.007 0.000 0.812 68 N CB 1.364 39.866 38.487 0.025 0.000 1.592 68 N HN -0.170 nan 8.380 nan 0.000 0.480 69 I N 0.960 121.512 120.570 -0.029 0.000 2.145 69 I HA -0.362 3.826 4.170 0.030 0.000 0.244 69 I C 2.538 178.665 176.117 0.016 0.000 1.075 69 I CA 2.423 63.688 61.300 -0.058 0.000 1.332 69 I CB -0.411 37.533 38.000 -0.094 0.000 1.033 69 I HN 0.787 nan 8.210 nan 0.000 0.410 70 A N 0.568 123.417 122.820 0.048 0.000 1.902 70 A HA -0.171 4.167 4.320 0.030 0.000 0.217 70 A C 2.545 180.166 177.584 0.060 0.000 1.181 70 A CA 1.977 54.053 52.037 0.066 0.000 0.623 70 A CB -0.897 18.140 19.000 0.062 0.000 0.818 70 A HN 0.459 nan 8.150 nan 0.000 0.443 71 A N -0.440 122.410 122.820 0.049 0.000 1.902 71 A HA -0.007 4.331 4.320 0.030 0.000 0.217 71 A C 2.180 179.817 177.584 0.088 0.000 1.181 71 A CA 1.453 53.525 52.037 0.060 0.000 0.623 71 A CB -0.544 18.480 19.000 0.040 0.000 0.818 71 A HN 0.470 nan 8.150 nan 0.000 0.443 72 L N -0.632 120.626 121.223 0.059 0.000 2.056 72 L HA -0.134 4.224 4.340 0.030 0.000 0.207 72 L C 2.523 179.470 176.870 0.127 0.000 1.078 72 L CA 0.919 55.805 54.840 0.075 0.000 0.749 72 L CB -0.493 41.571 42.059 0.008 0.000 0.901 72 L HN 0.244 nan 8.230 nan 0.000 0.433 73 V N 0.098 120.069 119.914 0.095 0.000 2.343 73 V HA -0.323 3.814 4.120 0.030 0.000 0.247 73 V C 2.213 178.368 176.094 0.102 0.000 1.051 73 V CA 2.161 64.523 62.300 0.104 0.000 1.036 73 V CB -0.503 31.382 31.823 0.104 0.000 0.654 73 V HN 0.507 nan 8.190 nan 0.000 0.451 74 D N -0.921 119.536 120.400 0.094 0.000 2.123 74 D HA -0.269 4.389 4.640 0.030 0.000 0.196 74 D C 2.020 178.353 176.300 0.055 0.000 0.992 74 D CA 1.593 55.633 54.000 0.067 0.000 0.833 74 D CB -0.285 40.553 40.800 0.062 0.000 0.954 74 D HN 0.511 nan 8.370 nan 0.000 0.455 75 Y N 0.693 120.995 120.300 0.003 0.000 2.114 75 Y HA -0.182 4.386 4.550 0.031 0.000 0.282 75 Y C 2.122 178.013 175.900 -0.014 0.000 1.165 75 Y CA 1.838 59.926 58.100 -0.019 0.000 1.148 75 Y CB -0.243 38.203 38.460 -0.024 0.000 0.972 75 Y HN 0.064 nan 8.280 nan 0.000 0.504 76 I N -0.182 120.476 120.570 0.145 0.000 2.315 76 I HA -0.281 3.907 4.170 0.030 0.000 0.248 76 I C 2.148 178.274 176.117 0.015 0.000 1.117 76 I CA 1.459 62.825 61.300 0.110 0.000 1.404 76 I CB -0.357 37.737 38.000 0.157 0.000 1.071 76 I HN 0.138 nan 8.210 nan 0.000 0.419 77 K N 0.281 120.686 120.400 0.009 0.000 2.155 77 K HA -0.055 4.283 4.320 0.030 0.000 0.203 77 K C 0.871 177.443 176.600 -0.047 0.000 1.052 77 K CA 0.876 57.162 56.287 -0.002 0.000 0.948 77 K CB -0.034 32.474 32.500 0.014 0.000 0.728 77 K HN 0.261 nan 8.250 nan 0.000 0.448 78 N N 0.628 119.260 118.700 -0.114 0.000 2.716 78 N HA 0.181 4.939 4.740 0.030 0.000 0.245 78 N C -2.979 172.330 175.510 -0.335 0.000 1.495 78 N CA -1.506 51.452 53.050 -0.154 0.000 0.759 78 N CB 1.150 39.584 38.487 -0.088 0.000 1.261 78 N HN -0.211 nan 8.380 nan 0.000 0.515 79 P HA 0.014 nan 4.420 nan 0.000 0.265 79 P C -0.587 176.403 177.300 -0.517 0.000 1.193 79 P CA 0.483 63.024 63.100 -0.932 0.000 0.765 79 P CB 0.921 32.181 31.700 -0.733 0.000 0.823 80 T N -1.200 113.082 114.554 -0.454 0.000 2.896 80 T HA 0.566 4.934 4.350 0.030 0.000 0.297 80 T C -0.016 174.703 174.700 0.031 0.000 1.108 80 T CA -0.799 61.222 62.100 -0.132 0.000 1.004 80 T CB 0.670 69.504 68.868 -0.057 0.000 1.159 80 T HN 0.346 nan 8.240 nan 0.000 0.499 81 T N 0.614 115.172 114.554 0.007 0.000 2.724 81 T HA 0.050 4.418 4.350 0.030 0.000 0.324 81 T C 0.886 175.692 174.700 0.176 0.000 1.071 81 T CA -0.215 61.929 62.100 0.074 0.000 1.061 81 T CB -0.099 68.757 68.868 -0.020 0.000 0.990 81 T HN 0.630 nan 8.240 nan 0.000 0.543 82 Y N 1.921 122.258 120.300 0.061 0.000 2.165 82 Y HA -0.162 4.392 4.550 0.007 0.000 0.286 82 Y C 2.168 178.115 175.900 0.079 0.000 1.155 82 Y CA 2.322 60.461 58.100 0.064 0.000 1.164 82 Y CB -0.678 37.808 38.460 0.044 0.000 0.978 82 Y HN 0.854 nan 8.280 nan 0.000 0.513 83 D N -0.951 119.523 120.400 0.123 0.000 2.371 83 D HA 0.025 4.683 4.640 0.030 0.000 0.234 83 D C 1.674 178.048 176.300 0.124 0.000 1.049 83 D CA 0.780 54.837 54.000 0.094 0.000 0.907 83 D CB -1.169 39.778 40.800 0.245 0.000 0.891 83 D HN 0.407 nan 8.370 nan 0.000 0.531 84 G N 0.623 109.470 108.800 0.079 0.000 2.361 84 G HA2 -0.340 3.638 3.960 0.030 0.000 0.294 84 G HA3 -0.340 3.638 3.960 0.030 0.000 0.294 84 G C 0.318 175.309 174.900 0.150 0.000 1.004 84 G CA 0.855 46.005 45.100 0.084 0.000 0.870 84 G HN 0.606 nan 8.290 nan 0.000 0.510 85 F N -1.549 118.406 119.950 0.009 0.000 2.746 85 F HA 0.663 5.204 4.527 0.024 0.000 0.320 85 F C -0.035 175.769 175.800 0.008 0.000 1.097 85 F CA -0.820 57.183 58.000 0.005 0.000 1.195 85 F CB 0.803 39.805 39.000 0.004 0.000 1.056 85 F HN 0.065 nan 8.300 nan 0.000 0.562 86 V N 1.972 121.639 119.914 -0.411 0.000 2.444 86 V HA 0.247 4.385 4.120 0.030 0.000 0.294 86 V C -0.473 175.519 176.094 -0.170 0.000 1.022 86 V CA -0.943 61.135 62.300 -0.371 0.000 0.850 86 V CB 1.591 33.109 31.823 -0.508 0.000 0.992 86 V HN 0.229 nan 8.190 nan 0.000 0.426 87 E N 4.582 124.718 120.200 -0.107 0.000 2.257 87 E HA 0.267 4.635 4.350 0.030 0.000 0.278 87 E C 0.433 176.991 176.600 -0.071 0.000 1.049 87 E CA -0.223 56.127 56.400 -0.084 0.000 0.876 87 E CB 0.677 30.345 29.700 -0.054 0.000 1.035 87 E HN 0.761 nan 8.360 nan 0.000 0.419 88 I N 1.959 122.483 120.570 -0.076 0.000 3.654 88 I HA 0.185 4.373 4.170 0.030 0.000 0.337 88 I C 0.999 177.132 176.117 0.027 0.000 1.568 88 I CA -0.406 60.883 61.300 -0.018 0.000 1.115 88 I CB 0.427 38.431 38.000 0.006 0.000 1.300 88 I HN 0.304 nan 8.210 nan 0.000 0.471 89 S N 0.965 116.664 115.700 -0.001 0.000 2.447 89 S HA -0.205 4.283 4.470 0.030 0.000 0.233 89 S C 1.694 176.356 174.600 0.105 0.000 1.006 89 S CA 1.195 59.419 58.200 0.041 0.000 0.957 89 S CB -0.457 62.743 63.200 0.001 0.000 0.773 89 S HN 0.812 nan 8.310 nan 0.000 0.507 90 E N 1.087 121.333 120.200 0.076 0.000 2.204 90 E HA -0.023 4.345 4.350 0.030 0.000 0.194 90 E C 1.730 178.404 176.600 0.124 0.000 0.989 90 E CA 0.999 57.445 56.400 0.077 0.000 0.824 90 E CB -0.343 29.380 29.700 0.037 0.000 0.756 90 E HN 0.565 nan 8.360 nan 0.000 0.477 91 L N -0.417 120.907 121.223 0.169 0.000 2.878 91 L HA 0.223 4.580 4.340 0.030 0.000 0.253 91 L C 0.746 177.820 176.870 0.340 0.000 1.135 91 L CA -0.326 54.648 54.840 0.224 0.000 0.943 91 L CB 0.699 42.839 42.059 0.134 0.000 1.307 91 L HN 0.233 nan 8.230 nan 0.000 0.545 92 H N 1.301 120.463 119.070 0.154 0.000 2.492 92 H HA 0.344 4.918 4.556 0.030 0.000 0.345 92 H C -2.586 172.640 175.328 -0.170 0.000 1.136 92 H CA -2.167 53.869 56.048 -0.020 0.000 1.202 92 H CB 2.340 32.093 29.762 -0.015 0.000 1.524 92 H HN -0.249 nan 8.280 nan 0.000 0.506 93 P HA -0.036 nan 4.420 nan 0.000 0.261 93 P C -0.822 176.454 177.300 -0.040 0.000 1.173 93 P CA 0.786 63.441 63.100 -0.742 0.000 0.760 93 P CB 0.594 31.716 31.700 -0.964 0.000 0.783 94 S N 1.708 117.430 115.700 0.037 0.000 2.655 94 S HA 0.286 4.773 4.470 0.030 0.000 0.266 94 S C 0.356 175.001 174.600 0.075 0.000 1.149 94 S CA -0.855 57.385 58.200 0.066 0.000 0.818 94 S CB 0.294 63.527 63.200 0.055 0.000 1.130 94 S HN 0.137 nan 8.310 nan 0.000 0.476 95 L N 0.909 122.165 121.223 0.055 0.000 2.395 95 L HA 0.157 4.515 4.340 0.030 0.000 0.218 95 L C 2.054 178.956 176.870 0.053 0.000 1.130 95 L CA 1.156 56.027 54.840 0.052 0.000 0.826 95 L CB -0.388 41.694 42.059 0.038 0.000 0.941 95 L HN 0.821 nan 8.230 nan 0.000 0.451 96 K N -1.742 118.689 120.400 0.053 0.000 2.397 96 K HA 0.108 4.446 4.320 0.030 0.000 0.202 96 K C 1.238 177.879 176.600 0.068 0.000 1.022 96 K CA 0.262 56.577 56.287 0.046 0.000 1.141 96 K CB 0.550 33.068 32.500 0.030 0.000 0.857 96 K HN -0.058 nan 8.250 nan 0.000 0.514 97 S N 0.762 116.530 115.700 0.114 0.000 2.701 97 S HA 0.015 4.503 4.470 0.030 0.000 0.242 97 S C 1.268 175.999 174.600 0.219 0.000 1.025 97 S CA 0.036 58.349 58.200 0.190 0.000 1.016 97 S CB 0.151 63.540 63.200 0.316 0.000 0.977 97 S HN 0.451 nan 8.310 nan 0.000 0.546 98 S N 0.910 116.696 115.700 0.143 0.000 2.528 98 S HA -0.121 4.367 4.470 0.030 0.000 0.244 98 S C 0.945 175.574 174.600 0.048 0.000 0.982 98 S CA 1.325 59.596 58.200 0.120 0.000 0.953 98 S CB -0.613 62.633 63.200 0.076 0.000 0.754 98 S HN 0.573 nan 8.310 nan 0.000 0.529 99 D N 2.857 123.259 120.400 0.004 0.000 2.097 99 D HA -0.044 4.614 4.640 0.030 0.000 0.197 99 D C 1.807 178.029 176.300 -0.130 0.000 0.984 99 D CA 1.567 55.536 54.000 -0.051 0.000 0.826 99 D CB -0.379 40.388 40.800 -0.054 0.000 0.973 99 D HN 0.753 nan 8.370 nan 0.000 0.460 100 I N -3.355 117.052 120.570 -0.271 0.000 3.883 100 I HA 0.242 4.430 4.170 0.030 0.000 0.326 100 I C -0.454 175.196 176.117 -0.778 0.000 1.283 100 I CA 0.003 60.983 61.300 -0.534 0.000 1.161 100 I CB 0.140 37.712 38.000 -0.713 0.000 1.012 100 I HN -0.251 nan 8.210 nan 0.000 0.421 101 F N 1.901 121.834 119.950 -0.029 0.000 2.769 101 F HA 0.457 5.003 4.527 0.031 0.000 0.358 101 F C -1.922 173.863 175.800 -0.026 0.000 1.285 101 F CA -2.499 55.479 58.000 -0.036 0.000 1.199 101 F CB 0.665 39.638 39.000 -0.045 0.000 1.558 101 F HN -0.194 nan 8.300 nan 0.000 0.583 102 P HA -0.245 nan 4.420 nan 0.000 0.218 102 P C 1.456 178.794 177.300 0.062 0.000 1.154 102 P CA 1.558 64.691 63.100 0.055 0.000 0.872 102 P CB 0.306 32.022 31.700 0.027 0.000 0.790 103 K N -1.458 118.986 120.400 0.073 0.000 2.574 103 K HA 0.039 4.377 4.320 0.030 0.000 0.193 103 K C 1.282 177.909 176.600 0.045 0.000 1.035 103 K CA 0.829 57.143 56.287 0.046 0.000 0.982 103 K CB -0.365 32.151 32.500 0.026 0.000 0.795 103 K HN 0.281 nan 8.250 nan 0.000 0.491 104 M N -0.564 119.079 119.600 0.071 0.000 2.371 104 M HA 0.120 4.617 4.480 0.030 0.000 0.246 104 M C 1.301 177.635 176.300 0.056 0.000 1.103 104 M CA 0.355 55.692 55.300 0.063 0.000 1.010 104 M CB 0.020 32.672 32.600 0.087 0.000 1.457 104 M HN 0.023 nan 8.290 nan 0.000 0.486 105 R N 0.703 121.232 120.500 0.049 0.000 2.115 105 R HA 0.024 4.382 4.340 0.030 0.000 0.226 105 R C 0.819 177.136 176.300 0.029 0.000 1.100 105 R CA 0.838 56.960 56.100 0.037 0.000 0.980 105 R CB 0.063 30.381 30.300 0.029 0.000 0.875 105 R HN 0.373 nan 8.270 nan 0.000 0.445 106 N N 0.284 119.001 118.700 0.028 0.000 2.238 106 N HA 0.101 4.859 4.740 0.030 0.000 0.222 106 N C -0.407 175.119 175.510 0.027 0.000 1.133 106 N CA 0.104 53.168 53.050 0.024 0.000 0.854 106 N CB 0.768 39.266 38.487 0.020 0.000 1.041 106 N HN 0.024 nan 8.380 nan 0.000 0.510 107 I N 1.812 122.401 120.570 0.032 0.000 2.496 107 I HA 0.054 4.242 4.170 0.030 0.000 0.285 107 I C 1.163 177.302 176.117 0.037 0.000 1.080 107 I CA -0.058 61.264 61.300 0.036 0.000 1.404 107 I CB 0.357 38.382 38.000 0.042 0.000 1.403 107 I HN -0.015 nan 8.210 nan 0.000 0.539 108 S N 5.406 121.129 115.700 0.038 0.000 2.664 108 S HA 0.416 4.904 4.470 0.030 0.000 0.304 108 S C 0.833 175.461 174.600 0.047 0.000 1.099 108 S CA -0.727 57.495 58.200 0.035 0.000 1.003 108 S CB 2.324 65.540 63.200 0.026 0.000 1.092 108 S HN 0.521 nan 8.310 nan 0.000 0.525 109 E N 1.249 121.473 120.200 0.040 0.000 2.097 109 E HA -0.197 4.171 4.350 0.030 0.000 0.196 109 E C 1.261 177.905 176.600 0.073 0.000 1.000 109 E CA 1.579 58.010 56.400 0.052 0.000 0.804 109 E CB -0.444 29.272 29.700 0.027 0.000 0.740 109 E HN 0.695 nan 8.360 nan 0.000 0.454 110 D N 0.938 121.364 120.400 0.043 0.000 2.123 110 D HA -0.161 4.497 4.640 0.030 0.000 0.196 110 D C 1.462 177.842 176.300 0.133 0.000 0.992 110 D CA 1.043 55.077 54.000 0.055 0.000 0.833 110 D CB -0.104 40.708 40.800 0.019 0.000 0.954 110 D HN 0.235 nan 8.370 nan 0.000 0.455 111 D N 0.453 120.911 120.400 0.097 0.000 2.117 111 D HA -0.108 4.550 4.640 0.030 0.000 0.198 111 D C 2.268 178.638 176.300 0.116 0.000 0.982 111 D CA 0.288 54.345 54.000 0.095 0.000 0.828 111 D CB -0.138 40.702 40.800 0.067 0.000 0.967 111 D HN 0.117 nan 8.370 nan 0.000 0.464 112 L N 0.399 121.694 121.223 0.120 0.000 2.083 112 L HA -0.182 4.176 4.340 0.030 0.000 0.209 112 L C 2.302 179.257 176.870 0.141 0.000 1.083 112 L CA 1.260 56.173 54.840 0.123 0.000 0.752 112 L CB -1.175 40.952 42.059 0.113 0.000 0.899 112 L HN 0.125 nan 8.230 nan 0.000 0.433 113 Y N 0.326 120.641 120.300 0.024 0.000 2.200 113 Y HA -0.238 4.331 4.550 0.031 0.000 0.290 113 Y C 2.271 178.164 175.900 -0.010 0.000 1.137 113 Y CA 2.064 60.169 58.100 0.008 0.000 1.163 113 Y CB -0.297 38.171 38.460 0.012 0.000 0.988 113 Y HN 0.357 nan 8.280 nan 0.000 0.518 114 N N -0.660 118.110 118.700 0.118 0.000 2.106 114 N HA -0.164 4.594 4.740 0.030 0.000 0.188 114 N C 1.719 177.214 175.510 -0.026 0.000 1.029 114 N CA 1.495 54.554 53.050 0.015 0.000 0.848 114 N CB -0.200 38.342 38.487 0.092 0.000 1.007 114 N HN 0.157 nan 8.380 nan 0.000 0.423 115 V N 1.534 121.477 119.914 0.048 0.000 2.407 115 V HA -0.219 3.919 4.120 0.030 0.000 0.248 115 V C 2.410 178.535 176.094 0.052 0.000 1.055 115 V CA 1.873 64.247 62.300 0.124 0.000 1.049 115 V CB -0.970 30.968 31.823 0.191 0.000 0.662 115 V HN 0.343 nan 8.190 nan 0.000 0.455 116 A N 0.747 123.537 122.820 -0.050 0.000 1.902 116 A HA -0.092 4.246 4.320 0.030 0.000 0.217 116 A C 2.429 179.793 177.584 -0.367 0.000 1.181 116 A CA 1.994 53.940 52.037 -0.153 0.000 0.623 116 A CB -1.202 17.710 19.000 -0.147 0.000 0.818 116 A HN 0.525 nan 8.150 nan 0.000 0.443 117 G N -1.807 106.691 108.800 -0.503 0.000 2.402 117 G HA2 -0.230 3.748 3.960 0.030 0.000 0.216 117 G HA3 -0.230 3.748 3.960 0.030 0.000 0.216 117 G C 1.534 176.018 174.900 -0.694 0.000 1.162 117 G CA 1.228 45.806 45.100 -0.871 0.000 0.777 117 G HN 0.573 nan 8.290 nan 0.000 0.539 118 Y N 1.413 121.436 120.300 -0.461 0.000 2.097 118 Y HA -0.117 4.451 4.550 0.031 0.000 0.282 118 Y C 2.600 178.182 175.900 -0.531 0.000 1.152 118 Y CA 1.440 59.295 58.100 -0.408 0.000 1.136 118 Y CB -0.387 37.897 38.460 -0.294 0.000 0.975 118 Y HN 0.175 nan 8.280 nan 0.000 0.498 119 I N 0.027 120.260 120.570 -0.563 0.000 2.151 119 I HA -0.381 3.807 4.170 0.030 0.000 0.243 119 I C 2.313 178.053 176.117 -0.629 0.000 1.080 119 I CA 1.795 62.728 61.300 -0.610 0.000 1.339 119 I CB -0.543 37.366 38.000 -0.152 0.000 1.039 119 I HN 0.283 nan 8.210 nan 0.000 0.409 120 L N -0.291 120.634 121.223 -0.497 0.000 2.275 120 L HA -0.175 4.183 4.340 0.030 0.000 0.215 120 L C 2.418 179.115 176.870 -0.289 0.000 1.119 120 L CA 0.471 55.096 54.840 -0.359 0.000 0.790 120 L CB -0.396 41.457 42.059 -0.344 0.000 0.919 120 L HN 0.308 nan 8.230 nan 0.000 0.443 121 L N -0.624 120.339 121.223 -0.432 0.000 2.095 121 L HA -0.125 4.233 4.340 0.030 0.000 0.204 121 L C 2.636 179.245 176.870 -0.436 0.000 1.080 121 L CA 1.489 56.202 54.840 -0.211 0.000 0.759 121 L CB -0.519 41.427 42.059 -0.189 0.000 0.914 121 L HN 0.136 nan 8.230 nan 0.000 0.439 122 Q N 0.661 119.930 119.800 -0.886 0.000 2.082 122 Q HA -0.197 4.161 4.340 0.030 0.000 0.211 122 Q C -0.252 175.387 176.000 -0.602 0.000 1.002 122 Q CA 2.644 57.828 55.803 -1.031 0.000 0.868 122 Q CB -2.357 25.037 28.738 -2.240 0.000 0.931 122 Q HN 0.468 nan 8.270 nan 0.000 0.414 123 P HA -0.125 nan 4.420 nan 0.000 0.220 123 P C 0.747 177.981 177.300 -0.111 0.000 1.148 123 P CA 1.279 64.284 63.100 -0.159 0.000 0.803 123 P CB -0.096 31.575 31.700 -0.048 0.000 0.782 124 K N -0.076 120.243 120.400 -0.136 0.000 2.283 124 K HA -0.030 4.308 4.320 0.030 0.000 0.202 124 K C 1.877 178.426 176.600 -0.084 0.000 1.048 124 K CA 1.513 57.747 56.287 -0.087 0.000 0.948 124 K CB -0.218 32.238 32.500 -0.073 0.000 0.742 124 K HN 0.199 nan 8.250 nan 0.000 0.458 125 V N -3.252 116.594 119.914 -0.114 0.000 3.455 125 V HA 0.168 4.306 4.120 0.030 0.000 0.250 125 V C 1.429 177.487 176.094 -0.060 0.000 1.230 125 V CA 0.039 62.289 62.300 -0.084 0.000 1.105 125 V CB 0.035 31.801 31.823 -0.094 0.000 0.850 125 V HN 0.029 nan 8.190 nan 0.000 0.461 126 R N 0.871 121.331 120.500 -0.067 0.000 2.397 126 R HA 0.479 4.836 4.340 0.030 0.000 0.241 126 R C 1.548 177.868 176.300 0.033 0.000 0.914 126 R CA 0.547 56.647 56.100 0.000 0.000 1.071 126 R CB 0.707 31.034 30.300 0.044 0.000 1.116 126 R HN 0.660 nan 8.270 nan 0.000 0.524 127 G N 2.148 110.955 108.800 0.011 0.000 2.622 127 G HA2 -0.410 3.568 3.960 0.030 0.000 0.307 127 G HA3 -0.410 3.568 3.960 0.030 0.000 0.307 127 G C 0.490 175.430 174.900 0.068 0.000 1.226 127 G CA 0.599 45.715 45.100 0.027 0.000 0.997 127 G HN 0.445 nan 8.290 nan 0.000 0.551 128 E N 0.877 121.111 120.200 0.056 0.000 2.502 128 E HA 0.097 4.465 4.350 0.030 0.000 0.194 128 E C 2.508 179.149 176.600 0.069 0.000 1.062 128 E CA 0.484 56.921 56.400 0.061 0.000 0.867 128 E CB 0.084 29.804 29.700 0.034 0.000 0.888 128 E HN 0.608 nan 8.360 nan 0.000 0.510 129 Q N -0.094 119.759 119.800 0.087 0.000 2.224 129 Q HA -0.095 4.263 4.340 0.030 0.000 0.203 129 Q C 0.449 176.527 176.000 0.130 0.000 0.970 129 Q CA 0.568 56.423 55.803 0.088 0.000 0.865 129 Q CB 0.074 28.866 28.738 0.090 0.000 0.922 129 Q HN 0.347 nan 8.270 nan 0.000 0.445 130 W N 1.492 122.769 121.300 -0.040 0.000 2.322 130 W HA 0.351 5.028 4.660 0.029 0.000 0.307 130 W C 0.286 176.779 176.519 -0.043 0.000 1.220 130 W CA 1.135 58.447 57.345 -0.054 0.000 1.210 130 W CB 0.328 29.727 29.460 -0.102 0.000 1.223 130 W HN 0.343 nan 8.180 nan 0.000 0.511 131 G N 0.000 108.467 108.800 -0.555 0.000 5.446 131 G HA2 0.000 3.978 3.960 0.030 0.000 0.244 131 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 131 G CA 0.000 44.864 45.100 -0.394 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925