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 1ra3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 I N 1.949 122.584 120.570 0.109 0.000 2.377 2 I HA 0.609 4.780 4.170 0.001 0.000 0.293 2 I C -0.438 175.774 176.117 0.159 0.000 0.987 2 I CA -0.512 60.860 61.300 0.122 0.000 1.185 2 I CB 2.213 40.319 38.000 0.177 0.000 1.341 2 I HN 0.736 nan 8.210 nan 0.000 0.455 3 S N 6.037 121.818 115.700 0.136 0.000 2.542 3 S HA 0.698 5.168 4.470 0.001 0.000 0.293 3 S C -0.877 173.822 174.600 0.165 0.000 1.089 3 S CA -0.566 57.755 58.200 0.203 0.000 0.961 3 S CB 1.937 65.304 63.200 0.279 0.000 1.062 3 S HN 0.195 nan 8.310 nan 0.000 0.483 4 L N 2.406 123.761 121.223 0.220 0.000 2.334 4 L HA 0.653 4.994 4.340 0.001 0.000 0.276 4 L C -0.456 176.547 176.870 0.221 0.000 1.014 4 L CA -0.416 54.565 54.840 0.235 0.000 0.815 4 L CB 1.381 43.598 42.059 0.263 0.000 1.268 4 L HN 0.689 nan 8.230 nan 0.000 0.428 5 I N 2.051 122.759 120.570 0.230 0.000 2.466 5 I HA 0.852 5.023 4.170 0.001 0.000 0.289 5 I C -1.044 175.223 176.117 0.249 0.000 1.026 5 I CA -0.155 61.261 61.300 0.193 0.000 1.078 5 I CB 1.434 39.465 38.000 0.051 0.000 1.249 5 I HN 0.717 nan 8.210 nan 0.000 0.429 6 A N 5.400 128.275 122.820 0.090 0.000 2.606 6 A HA 0.894 5.215 4.320 0.001 0.000 0.293 6 A C -1.562 176.002 177.584 -0.033 0.000 1.082 6 A CA -0.478 51.587 52.037 0.047 0.000 0.685 6 A CB 1.611 20.415 19.000 -0.327 0.000 1.284 6 A HN 0.956 nan 8.150 nan 0.000 0.408 7 A N 0.831 123.665 122.820 0.024 0.000 2.271 7 A HA 0.732 5.052 4.320 0.001 0.000 0.317 7 A C -1.171 176.389 177.584 -0.040 0.000 1.245 7 A CA -0.224 51.789 52.037 -0.039 0.000 0.857 7 A CB 0.146 19.143 19.000 -0.005 0.000 1.175 7 A HN 0.855 nan 8.150 nan 0.000 0.512 8 L N 1.810 122.948 121.223 -0.143 0.000 2.386 8 L HA 0.748 5.088 4.340 0.001 0.000 0.271 8 L C 0.629 177.489 176.870 -0.017 0.000 0.993 8 L CA 0.126 54.937 54.840 -0.047 0.000 0.819 8 L CB 1.871 43.850 42.059 -0.134 0.000 1.294 8 L HN 0.855 nan 8.230 nan 0.000 0.414 9 A N 1.779 124.661 122.820 0.102 0.000 2.517 9 A HA 0.779 5.099 4.320 0.001 0.000 0.280 9 A C -0.097 177.561 177.584 0.124 0.000 1.353 9 A CA -0.205 51.898 52.037 0.110 0.000 0.907 9 A CB 0.655 19.801 19.000 0.243 0.000 1.495 9 A HN 0.737 nan 8.150 nan 0.000 0.506 10 V N -1.576 118.409 119.914 0.119 0.000 2.872 10 V HA 0.326 4.446 4.120 0.001 0.000 0.307 10 V C -0.001 176.176 176.094 0.139 0.000 1.072 10 V CA 0.765 63.134 62.300 0.115 0.000 1.148 10 V CB 0.296 32.175 31.823 0.093 0.000 0.954 10 V HN 0.914 nan 8.190 nan 0.000 0.490 11 D N 2.286 122.768 120.400 0.137 0.000 3.090 11 D HA -0.211 4.429 4.640 0.001 0.000 0.215 11 D C 0.906 177.368 176.300 0.269 0.000 1.140 11 D CA 1.168 55.271 54.000 0.171 0.000 0.937 11 D CB -0.915 39.988 40.800 0.171 0.000 1.108 11 D HN 1.058 nan 8.370 nan 0.000 0.420 12 R N -2.801 117.846 120.500 0.244 0.000 4.000 12 R HA -0.219 4.122 4.340 0.001 0.000 0.362 12 R C 0.088 176.559 176.300 0.284 0.000 1.183 12 R CA 0.903 57.182 56.100 0.298 0.000 1.011 12 R CB -2.207 28.313 30.300 0.367 0.000 1.501 12 R HN 0.214 nan 8.270 nan 0.000 0.553 13 V N 2.651 122.672 119.914 0.177 0.000 2.529 13 V HA -0.011 4.110 4.120 0.001 0.000 0.292 13 V C 1.884 178.028 176.094 0.082 0.000 1.028 13 V CA 1.222 63.504 62.300 -0.029 0.000 1.074 13 V CB 0.744 32.554 31.823 -0.021 0.000 0.958 13 V HN 0.350 nan 8.190 nan 0.000 0.481 14 I N 1.739 122.346 120.570 0.061 0.000 4.288 14 I HA 0.684 4.854 4.170 0.001 0.000 0.331 14 I C 0.710 176.886 176.117 0.098 0.000 1.322 14 I CA 0.236 61.636 61.300 0.167 0.000 1.149 14 I CB 0.762 38.933 38.000 0.285 0.000 1.112 14 I HN 0.633 nan 8.210 nan 0.000 0.403 15 G N 2.029 110.823 108.800 -0.009 0.000 2.559 15 G HA2 0.677 4.637 3.960 0.001 0.000 0.291 15 G HA3 0.677 4.637 3.960 0.001 0.000 0.291 15 G C -1.184 173.657 174.900 -0.100 0.000 1.424 15 G CA -0.467 44.599 45.100 -0.055 0.000 0.786 15 G HN 0.320 nan 8.290 nan 0.000 0.485 16 M N -1.997 117.539 119.600 -0.106 0.000 3.147 16 M HA 0.591 5.071 4.480 0.001 0.000 0.276 16 M C -0.030 176.212 176.300 -0.096 0.000 1.211 16 M CA -0.860 54.380 55.300 -0.101 0.000 0.820 16 M CB 1.394 33.926 32.600 -0.114 0.000 1.621 16 M HN 0.338 nan 8.290 nan 0.000 0.507 17 E N 1.035 121.185 120.200 -0.083 0.000 2.051 17 E HA 0.002 4.352 4.350 0.001 0.000 0.192 17 E C -0.042 176.510 176.600 -0.081 0.000 0.991 17 E CA 1.531 57.885 56.400 -0.076 0.000 0.799 17 E CB -0.385 29.279 29.700 -0.059 0.000 0.748 17 E HN 0.711 nan 8.360 nan 0.000 0.449 18 N N -0.279 118.367 118.700 -0.091 0.000 2.448 18 N HA 0.371 5.111 4.740 0.001 0.000 0.274 18 N C -0.439 174.988 175.510 -0.138 0.000 1.239 18 N CA -0.384 52.606 53.050 -0.099 0.000 0.982 18 N CB 0.651 39.084 38.487 -0.090 0.000 1.199 18 N HN -0.008 nan 8.380 nan 0.000 0.576 19 A N 0.869 123.605 122.820 -0.141 0.000 2.511 19 A HA 0.122 4.443 4.320 0.001 0.000 0.242 19 A C 0.213 177.625 177.584 -0.287 0.000 1.069 19 A CA -0.124 51.800 52.037 -0.189 0.000 0.763 19 A CB -0.070 18.840 19.000 -0.150 0.000 1.001 19 A HN 0.477 nan 8.150 nan 0.000 0.498 20 M N 3.238 122.563 119.600 -0.459 0.000 2.250 20 M HA 0.133 4.613 4.480 0.001 0.000 0.337 20 M C -1.838 174.050 176.300 -0.687 0.000 1.161 20 M CA -1.934 52.882 55.300 -0.807 0.000 1.088 20 M CB -0.269 31.426 32.600 -1.509 0.000 1.639 20 M HN 0.410 nan 8.290 nan 0.000 0.447 21 P HA 0.251 nan 4.420 nan 0.000 0.219 21 P C -1.516 175.785 177.300 0.001 0.000 1.832 21 P CA -0.046 62.933 63.100 -0.202 0.000 1.014 21 P CB -0.617 31.038 31.700 -0.074 0.000 1.939 22 W N -0.020 121.289 121.300 0.014 0.000 2.988 22 W HA 0.573 5.233 4.660 -0.000 0.000 0.355 22 W C -2.094 174.447 176.519 0.037 0.000 1.233 22 W CA -1.515 55.864 57.345 0.057 0.000 1.176 22 W CB 0.244 29.638 29.460 -0.110 0.000 1.477 22 W HN -0.024 nan 8.180 nan 0.000 0.582 23 N N 1.053 120.028 118.700 0.458 0.000 2.581 23 N HA 0.531 5.271 4.740 0.001 0.000 0.279 23 N C -1.737 173.854 175.510 0.135 0.000 1.124 23 N CA -0.450 52.749 53.050 0.249 0.000 0.833 23 N CB 0.944 39.519 38.487 0.146 0.000 1.338 23 N HN 0.541 nan 8.380 nan 0.000 0.533 24 L N 4.793 126.054 121.223 0.063 0.000 2.529 24 L HA 0.417 4.758 4.340 0.001 0.000 0.246 24 L C -1.700 175.102 176.870 -0.114 0.000 1.394 24 L CA -1.408 53.350 54.840 -0.136 0.000 0.906 24 L CB 1.249 43.078 42.059 -0.384 0.000 1.170 24 L HN 0.384 nan 8.230 nan 0.000 0.501 25 P HA -0.214 nan 4.420 nan 0.000 0.218 25 P C 1.545 178.831 177.300 -0.025 0.000 1.148 25 P CA 1.404 64.493 63.100 -0.018 0.000 0.822 25 P CB 0.434 32.136 31.700 0.004 0.000 0.784 26 A N 0.217 122.980 122.820 -0.096 0.000 1.933 26 A HA -0.235 4.086 4.320 0.001 0.000 0.218 26 A C 2.205 179.817 177.584 0.047 0.000 1.175 26 A CA 2.238 54.242 52.037 -0.054 0.000 0.628 26 A CB -1.615 17.278 19.000 -0.180 0.000 0.814 26 A HN 0.200 nan 8.150 nan 0.000 0.444 27 D N -0.424 119.914 120.400 -0.104 0.000 2.144 27 D HA -0.079 4.561 4.640 0.001 0.000 0.200 27 D C 1.806 178.229 176.300 0.205 0.000 0.978 27 D CA 0.931 54.992 54.000 0.102 0.000 0.833 27 D CB -0.177 40.574 40.800 -0.080 0.000 0.961 27 D HN 0.409 nan 8.370 nan 0.000 0.470 28 L N -0.011 121.274 121.223 0.103 0.000 2.093 28 L HA -0.076 4.264 4.340 0.001 0.000 0.208 28 L C 2.539 179.517 176.870 0.179 0.000 1.085 28 L CA 1.065 55.985 54.840 0.134 0.000 0.755 28 L CB -0.485 41.608 42.059 0.056 0.000 0.904 28 L HN 0.109 nan 8.230 nan 0.000 0.435 29 A N -0.305 122.590 122.820 0.125 0.000 1.933 29 A HA -0.265 4.055 4.320 0.001 0.000 0.218 29 A C 2.159 179.793 177.584 0.084 0.000 1.175 29 A CA 1.358 53.450 52.037 0.091 0.000 0.628 29 A CB -0.950 18.097 19.000 0.079 0.000 0.814 29 A HN 0.715 nan 8.150 nan 0.000 0.444 30 W N -0.179 121.048 121.300 -0.121 0.000 2.358 30 W HA -0.224 4.438 4.660 0.003 0.000 0.303 30 W C 1.798 178.203 176.519 -0.190 0.000 1.208 30 W CA 1.700 58.871 57.345 -0.290 0.000 1.274 30 W CB -0.526 28.538 29.460 -0.660 0.000 1.138 30 W HN 0.399 nan 8.180 nan 0.000 0.515 31 F N 2.391 122.254 119.950 -0.144 0.000 2.102 31 F HA -0.187 4.341 4.527 0.001 0.000 0.298 31 F C 2.666 178.298 175.800 -0.281 0.000 1.105 31 F CA 2.935 60.792 58.000 -0.238 0.000 1.239 31 F CB -0.835 38.139 39.000 -0.044 0.000 0.991 31 F HN -0.222 nan 8.300 nan 0.000 0.474 32 K N 0.445 120.747 120.400 -0.163 0.000 2.026 32 K HA -0.267 4.054 4.320 0.001 0.000 0.208 32 K C 2.484 178.874 176.600 -0.349 0.000 1.048 32 K CA 1.675 57.810 56.287 -0.253 0.000 0.929 32 K CB -0.382 32.097 32.500 -0.035 0.000 0.713 32 K HN 0.282 nan 8.250 nan 0.000 0.439 33 R N 0.592 120.903 120.500 -0.314 0.000 2.105 33 R HA -0.093 4.248 4.340 0.001 0.000 0.239 33 R C 1.676 177.699 176.300 -0.462 0.000 1.135 33 R CA 1.879 57.781 56.100 -0.330 0.000 0.967 33 R CB -0.110 30.019 30.300 -0.284 0.000 0.861 33 R HN 0.319 nan 8.270 nan 0.000 0.442 34 N N -0.789 117.496 118.700 -0.693 0.000 2.463 34 N HA -0.066 4.674 4.740 0.001 0.000 0.181 34 N C 1.002 176.085 175.510 -0.711 0.000 1.078 34 N CA 1.538 54.110 53.050 -0.797 0.000 0.902 34 N CB 0.544 38.316 38.487 -1.192 0.000 0.970 34 N HN 0.466 nan 8.380 nan 0.000 0.451 35 T N -2.252 111.889 114.554 -0.689 0.000 2.990 35 T HA 0.156 4.506 4.350 0.001 0.000 0.250 35 T C 0.773 175.238 174.700 -0.393 0.000 1.041 35 T CA -0.398 61.349 62.100 -0.589 0.000 1.010 35 T CB 0.058 68.446 68.868 -0.801 0.000 1.003 35 T HN -0.154 nan 8.240 nan 0.000 0.499 36 L N 3.516 124.536 121.223 -0.338 0.000 2.593 36 L HA 0.109 4.449 4.340 0.001 0.000 0.287 36 L C 0.292 177.051 176.870 -0.185 0.000 1.243 36 L CA 1.073 55.780 54.840 -0.222 0.000 0.890 36 L CB -0.610 41.337 42.059 -0.186 0.000 1.134 36 L HN 0.407 nan 8.230 nan 0.000 0.502 37 D N 1.559 121.876 120.400 -0.140 0.000 3.012 37 D HA -0.213 4.427 4.640 0.001 0.000 0.222 37 D C -0.081 176.148 176.300 -0.118 0.000 1.167 37 D CA 0.983 54.915 54.000 -0.113 0.000 0.854 37 D CB -0.796 39.949 40.800 -0.091 0.000 1.107 37 D HN 0.619 nan 8.370 nan 0.000 0.421 38 K N -0.402 119.912 120.400 -0.143 0.000 2.444 38 K HA 0.586 4.907 4.320 0.001 0.000 0.252 38 K C -2.832 173.691 176.600 -0.128 0.000 0.993 38 K CA -1.789 54.417 56.287 -0.136 0.000 0.847 38 K CB 2.321 34.716 32.500 -0.176 0.000 1.340 38 K HN -0.242 nan 8.250 nan 0.000 0.446 39 P HA 0.104 nan 4.420 nan 0.000 0.279 39 P C -1.148 176.075 177.300 -0.129 0.000 1.239 39 P CA -0.621 62.415 63.100 -0.106 0.000 0.789 39 P CB 0.816 32.463 31.700 -0.088 0.000 0.933 40 V N 1.263 121.103 119.914 -0.124 0.000 2.487 40 V HA 0.565 4.685 4.120 0.001 0.000 0.298 40 V C -0.365 175.650 176.094 -0.133 0.000 1.028 40 V CA -0.788 61.436 62.300 -0.126 0.000 0.860 40 V CB 1.475 33.246 31.823 -0.087 0.000 0.991 40 V HN 0.302 nan 8.190 nan 0.000 0.427 41 I N 6.816 127.280 120.570 -0.175 0.000 2.331 41 I HA 0.619 4.789 4.170 0.001 0.000 0.292 41 I C 0.233 176.238 176.117 -0.187 0.000 0.998 41 I CA -0.324 60.849 61.300 -0.212 0.000 1.267 41 I CB 1.524 39.320 38.000 -0.339 0.000 1.386 41 I HN 0.841 nan 8.210 nan 0.000 0.476 42 M N 4.404 123.918 119.600 -0.143 0.000 2.631 42 M HA 0.767 5.248 4.480 0.001 0.000 0.288 42 M C -0.404 175.848 176.300 -0.079 0.000 1.260 42 M CA -0.729 54.512 55.300 -0.099 0.000 0.842 42 M CB 1.934 34.519 32.600 -0.026 0.000 1.743 42 M HN 0.455 nan 8.290 nan 0.000 0.461 43 G N 0.481 109.255 108.800 -0.042 0.000 2.504 43 G HA2 0.316 4.276 3.960 0.001 0.000 0.288 43 G HA3 0.316 4.276 3.960 0.001 0.000 0.288 43 G C 0.285 175.195 174.900 0.017 0.000 1.182 43 G CA -0.642 44.457 45.100 -0.001 0.000 0.894 43 G HN 0.936 nan 8.290 nan 0.000 0.521 44 R N -0.782 119.713 120.500 -0.009 0.000 2.105 44 R HA -0.138 4.203 4.340 0.001 0.000 0.239 44 R C 1.954 178.268 176.300 0.022 0.000 1.135 44 R CA 1.462 57.571 56.100 0.015 0.000 0.967 44 R CB -0.384 29.885 30.300 -0.051 0.000 0.861 44 R HN 0.737 nan 8.270 nan 0.000 0.442 45 H N -0.743 118.402 119.070 0.125 0.000 2.389 45 H HA -0.046 4.511 4.556 0.001 0.000 0.299 45 H C 1.942 177.306 175.328 0.059 0.000 1.081 45 H CA 1.869 57.968 56.048 0.086 0.000 1.345 45 H CB -0.240 29.549 29.762 0.045 0.000 1.393 45 H HN 0.216 nan 8.280 nan 0.000 0.520 46 T N 1.456 116.101 114.554 0.152 0.000 2.746 46 T HA -0.173 4.177 4.350 0.001 0.000 0.267 46 T C 1.812 176.561 174.700 0.082 0.000 1.039 46 T CA 1.024 63.169 62.100 0.075 0.000 1.142 46 T CB -0.394 68.492 68.868 0.029 0.000 0.866 46 T HN 0.571 nan 8.240 nan 0.000 0.444 47 W N 2.370 123.634 121.300 -0.060 0.000 2.318 47 W HA -0.194 4.470 4.660 0.007 0.000 0.313 47 W C 1.703 178.206 176.519 -0.026 0.000 1.221 47 W CA 1.493 58.794 57.345 -0.074 0.000 1.266 47 W CB -0.198 29.181 29.460 -0.135 0.000 1.150 47 W HN 0.414 nan 8.180 nan 0.000 0.496 48 E N 0.320 120.470 120.200 -0.084 0.000 2.110 48 E HA -0.205 4.146 4.350 0.001 0.000 0.193 48 E C 2.351 178.827 176.600 -0.206 0.000 0.988 48 E CA 2.066 58.341 56.400 -0.209 0.000 0.804 48 E CB -0.415 29.295 29.700 0.017 0.000 0.745 48 E HN 0.277 nan 8.360 nan 0.000 0.458 49 S N 0.696 116.332 115.700 -0.107 0.000 2.436 49 S HA -0.023 4.448 4.470 0.001 0.000 0.228 49 S C 2.045 176.545 174.600 -0.167 0.000 1.014 49 S CA 0.308 58.441 58.200 -0.112 0.000 0.950 49 S CB -0.292 62.872 63.200 -0.061 0.000 0.784 49 S HN 0.148 nan 8.310 nan 0.000 0.504 50 I N 1.774 122.222 120.570 -0.203 0.000 2.315 50 I HA 0.014 4.184 4.170 0.001 0.000 0.248 50 I C 2.388 178.333 176.117 -0.285 0.000 1.117 50 I CA 1.110 62.285 61.300 -0.208 0.000 1.404 50 I CB -0.947 36.957 38.000 -0.161 0.000 1.071 50 I HN 0.579 nan 8.210 nan 0.000 0.419 51 G N 1.573 110.088 108.800 -0.475 0.000 2.205 51 G HA2 -0.301 3.660 3.960 0.001 0.000 0.261 51 G HA3 -0.301 3.660 3.960 0.001 0.000 0.261 51 G C 0.368 174.972 174.900 -0.492 0.000 0.980 51 G CA 0.532 45.351 45.100 -0.469 0.000 0.632 51 G HN 0.565 nan 8.290 nan 0.000 0.533 52 R N -1.536 118.659 120.500 -0.509 0.000 2.728 52 R HA 0.633 4.974 4.340 0.001 0.000 0.274 52 R C -3.464 172.765 176.300 -0.119 0.000 1.030 52 R CA -1.776 54.158 56.100 -0.276 0.000 0.876 52 R CB 0.103 30.340 30.300 -0.104 0.000 1.259 52 R HN 0.062 nan 8.270 nan 0.000 0.468 53 P HA 0.167 nan 4.420 nan 0.000 0.275 53 P C -0.681 176.696 177.300 0.128 0.000 1.228 53 P CA -0.361 62.913 63.100 0.290 0.000 0.786 53 P CB 0.509 32.353 31.700 0.240 0.000 0.927 54 L N 5.046 126.345 121.223 0.126 0.000 2.319 54 L HA 0.304 4.645 4.340 0.001 0.000 0.280 54 L C -1.928 174.966 176.870 0.040 0.000 1.099 54 L CA -1.991 52.895 54.840 0.076 0.000 0.828 54 L CB 0.386 42.503 42.059 0.097 0.000 1.150 54 L HN 0.215 nan 8.230 nan 0.000 0.442 55 P HA 0.091 nan 4.420 nan 0.000 0.269 55 P C 0.737 178.027 177.300 -0.018 0.000 1.209 55 P CA 0.203 63.306 63.100 0.005 0.000 0.776 55 P CB 0.848 32.550 31.700 0.003 0.000 0.876 56 G N 1.041 109.826 108.800 -0.025 0.000 2.155 56 G HA2 -0.271 3.689 3.960 0.001 0.000 0.257 56 G HA3 -0.271 3.689 3.960 0.001 0.000 0.257 56 G C 0.149 175.011 174.900 -0.062 0.000 0.983 56 G CA 0.026 45.099 45.100 -0.045 0.000 0.676 56 G HN 0.652 nan 8.290 nan 0.000 0.528 57 R N -0.972 119.496 120.500 -0.054 0.000 2.707 57 R HA 0.547 4.887 4.340 0.001 0.000 0.272 57 R C -0.411 175.854 176.300 -0.058 0.000 1.011 57 R CA -0.938 55.119 56.100 -0.072 0.000 0.893 57 R CB 1.362 31.612 30.300 -0.084 0.000 1.233 57 R HN 0.107 nan 8.270 nan 0.000 0.464 58 K N 1.914 122.272 120.400 -0.071 0.000 2.284 58 K HA 0.203 4.523 4.320 0.001 0.000 0.287 58 K C -0.840 175.707 176.600 -0.088 0.000 1.081 58 K CA -0.152 56.092 56.287 -0.071 0.000 0.910 58 K CB 0.438 32.896 32.500 -0.070 0.000 1.088 58 K HN 0.494 nan 8.250 nan 0.000 0.478 59 N N 5.654 124.297 118.700 -0.094 0.000 2.422 59 N HA 0.210 4.950 4.740 0.001 0.000 0.264 59 N C -0.721 174.641 175.510 -0.246 0.000 1.063 59 N CA -0.170 52.801 53.050 -0.133 0.000 0.959 59 N CB 1.036 39.472 38.487 -0.085 0.000 1.087 59 N HN 0.405 nan 8.380 nan 0.000 0.483 60 I N 3.509 123.924 120.570 -0.257 0.000 2.439 60 I HA 0.331 4.501 4.170 0.001 0.000 0.285 60 I C -0.862 175.040 176.117 -0.359 0.000 1.021 60 I CA -0.776 60.346 61.300 -0.296 0.000 1.091 60 I CB 1.404 39.297 38.000 -0.178 0.000 1.242 60 I HN 0.254 nan 8.210 nan 0.000 0.439 61 I N 7.018 127.239 120.570 -0.582 0.000 2.354 61 I HA 0.358 4.528 4.170 0.001 0.000 0.292 61 I C -0.161 175.751 176.117 -0.341 0.000 0.989 61 I CA -0.378 60.548 61.300 -0.624 0.000 1.188 61 I CB 1.433 38.615 38.000 -1.363 0.000 1.342 61 I HN 0.366 nan 8.210 nan 0.000 0.457 62 L N 5.092 126.224 121.223 -0.152 0.000 2.305 62 L HA 0.619 4.959 4.340 0.001 0.000 0.281 62 L C 0.229 177.122 176.870 0.039 0.000 1.085 62 L CA 0.089 54.921 54.840 -0.013 0.000 0.813 62 L CB 1.201 43.286 42.059 0.044 0.000 1.157 62 L HN 0.704 nan 8.230 nan 0.000 0.436 63 S N 0.052 115.820 115.700 0.113 0.000 2.535 63 S HA 0.249 4.719 4.470 0.001 0.000 0.272 63 S C 0.452 175.105 174.600 0.089 0.000 1.149 63 S CA -0.170 58.112 58.200 0.137 0.000 0.888 63 S CB 1.664 65.025 63.200 0.268 0.000 1.110 63 S HN 0.650 nan 8.310 nan 0.000 0.463 64 S N 2.568 118.301 115.700 0.054 0.000 2.496 64 S HA 0.172 4.643 4.470 0.001 0.000 0.224 64 S C 0.462 175.071 174.600 0.014 0.000 0.996 64 S CA -0.008 58.213 58.200 0.034 0.000 0.927 64 S CB -0.144 63.073 63.200 0.028 0.000 0.774 64 S HN 0.666 nan 8.310 nan 0.000 0.524 65 Q N 1.855 121.657 119.800 0.005 0.000 2.193 65 Q HA 0.531 4.871 4.340 0.001 0.000 0.246 65 Q C -2.778 173.159 176.000 -0.105 0.000 0.959 65 Q CA -2.542 53.235 55.803 -0.044 0.000 0.904 65 Q CB -0.085 28.622 28.738 -0.052 0.000 1.238 65 Q HN 0.157 nan 8.270 nan 0.000 0.469 66 P HA 0.046 nan 4.420 nan 0.000 0.268 66 P C -0.059 176.919 177.300 -0.538 0.000 1.205 66 P CA 0.052 63.000 63.100 -0.254 0.000 0.771 66 P CB 0.283 31.863 31.700 -0.199 0.000 0.858 67 G N 0.862 109.153 108.800 -0.848 0.000 2.491 67 G HA2 0.339 4.299 3.960 0.001 0.000 0.242 67 G HA3 0.339 4.299 3.960 0.001 0.000 0.242 67 G C 0.566 174.739 174.900 -1.212 0.000 1.266 67 G CA -0.260 43.616 45.100 -2.039 0.000 0.844 67 G HN 0.542 nan 8.290 nan 0.000 0.571 68 T N -1.799 112.071 114.554 -1.141 0.000 3.228 68 T HA 0.296 4.646 4.350 0.001 0.000 0.278 68 T C -0.173 174.504 174.700 -0.039 0.000 1.014 68 T CA -0.367 61.506 62.100 -0.377 0.000 0.904 68 T CB 0.392 69.141 68.868 -0.198 0.000 1.110 68 T HN 0.406 nan 8.240 nan 0.000 0.541 69 D N 0.491 120.937 120.400 0.076 0.000 2.452 69 D HA 0.194 4.835 4.640 0.001 0.000 0.226 69 D C -0.635 175.844 176.300 0.298 0.000 1.366 69 D CA -0.280 53.894 54.000 0.290 0.000 0.986 69 D CB 1.671 42.770 40.800 0.499 0.000 1.420 69 D HN -0.142 nan 8.370 nan 0.000 0.583 70 D N 1.820 122.310 120.400 0.151 0.000 2.378 70 D HA 0.024 4.664 4.640 0.001 0.000 0.227 70 D C 1.749 178.114 176.300 0.109 0.000 1.012 70 D CA 0.315 54.388 54.000 0.121 0.000 0.905 70 D CB 0.361 41.195 40.800 0.057 0.000 0.895 70 D HN 0.383 nan 8.370 nan 0.000 0.532 71 R N 0.061 120.634 120.500 0.122 0.000 2.148 71 R HA 0.000 4.340 4.340 0.001 0.000 0.223 71 R C 1.126 177.440 176.300 0.025 0.000 1.088 71 R CA 0.458 56.608 56.100 0.084 0.000 0.985 71 R CB 0.209 30.585 30.300 0.127 0.000 0.880 71 R HN 0.155 nan 8.270 nan 0.000 0.451 72 V N -2.946 116.946 119.914 -0.037 0.000 3.177 72 V HA 0.462 4.583 4.120 0.001 0.000 0.319 72 V C -0.086 175.881 176.094 -0.211 0.000 1.125 72 V CA -0.897 61.266 62.300 -0.228 0.000 1.029 72 V CB 2.011 33.493 31.823 -0.568 0.000 1.119 72 V HN -0.195 nan 8.190 nan 0.000 0.452 73 T N 1.799 116.164 114.554 -0.316 0.000 2.749 73 T HA 0.493 4.843 4.350 0.001 0.000 0.287 73 T C -1.116 173.369 174.700 -0.360 0.000 0.970 73 T CA 0.319 62.301 62.100 -0.197 0.000 0.980 73 T CB 0.393 69.178 68.868 -0.138 0.000 0.924 73 T HN 0.671 nan 8.240 nan 0.000 0.456 74 W N 3.380 124.586 121.300 -0.157 0.000 2.520 74 W HA 0.610 5.268 4.660 -0.003 0.000 0.323 74 W C -0.201 176.261 176.519 -0.096 0.000 1.062 74 W CA -0.712 56.541 57.345 -0.154 0.000 1.215 74 W CB 1.045 30.409 29.460 -0.160 0.000 1.340 74 W HN 0.508 nan 8.180 nan 0.000 0.516 75 V N -0.103 119.871 119.914 0.101 0.000 3.040 75 V HA 0.571 4.691 4.120 0.001 0.000 0.312 75 V C -0.102 176.037 176.094 0.076 0.000 1.115 75 V CA -1.615 60.727 62.300 0.069 0.000 0.998 75 V CB 2.371 34.213 31.823 0.031 0.000 1.042 75 V HN 0.626 nan 8.190 nan 0.000 0.433 76 K N 1.211 121.645 120.400 0.056 0.000 2.414 76 K HA 0.459 4.779 4.320 0.001 0.000 0.204 76 K C 0.165 176.786 176.600 0.036 0.000 1.026 76 K CA 0.546 56.861 56.287 0.048 0.000 1.108 76 K CB 0.728 33.249 32.500 0.035 0.000 0.855 76 K HN 1.002 nan 8.250 nan 0.000 0.517 77 S N -2.431 113.292 115.700 0.038 0.000 2.595 77 S HA 0.174 4.644 4.470 0.001 0.000 0.270 77 S C 0.778 175.399 174.600 0.035 0.000 1.145 77 S CA -0.942 57.272 58.200 0.024 0.000 0.825 77 S CB 1.169 64.373 63.200 0.007 0.000 1.107 77 S HN -0.208 nan 8.310 nan 0.000 0.461 78 V N 1.564 121.471 119.914 -0.012 0.000 2.231 78 V HA -0.208 3.912 4.120 0.001 0.000 0.248 78 V C 2.216 178.319 176.094 0.014 0.000 1.054 78 V CA 2.580 64.846 62.300 -0.056 0.000 1.015 78 V CB -0.924 30.724 31.823 -0.293 0.000 0.638 78 V HN 0.968 nan 8.190 nan 0.000 0.444 79 D N -0.532 119.859 120.400 -0.015 0.000 2.190 79 D HA -0.216 4.424 4.640 0.001 0.000 0.200 79 D C 2.118 178.440 176.300 0.036 0.000 0.992 79 D CA 1.489 55.496 54.000 0.012 0.000 0.854 79 D CB -0.163 40.635 40.800 -0.002 0.000 0.936 79 D HN 0.593 nan 8.370 nan 0.000 0.462 80 E N 0.291 120.512 120.200 0.036 0.000 2.208 80 E HA -0.016 4.334 4.350 0.001 0.000 0.193 80 E C 2.127 178.756 176.600 0.048 0.000 0.988 80 E CA 0.563 56.985 56.400 0.036 0.000 0.828 80 E CB 0.081 29.800 29.700 0.032 0.000 0.763 80 E HN 0.187 nan 8.360 nan 0.000 0.478 81 A N 0.975 123.844 122.820 0.081 0.000 1.902 81 A HA -0.176 4.144 4.320 0.001 0.000 0.217 81 A C 2.105 179.743 177.584 0.089 0.000 1.181 81 A CA 1.039 53.132 52.037 0.093 0.000 0.623 81 A CB -0.493 18.634 19.000 0.212 0.000 0.818 81 A HN 0.151 nan 8.150 nan 0.000 0.443 82 I N -0.288 120.361 120.570 0.130 0.000 2.142 82 I HA -0.264 3.906 4.170 0.001 0.000 0.240 82 I C 2.970 179.121 176.117 0.055 0.000 1.078 82 I CA 1.101 62.468 61.300 0.112 0.000 1.343 82 I CB -0.365 37.718 38.000 0.138 0.000 1.046 82 I HN 0.345 nan 8.210 nan 0.000 0.405 83 A N 0.699 123.546 122.820 0.044 0.000 1.978 83 A HA -0.154 4.167 4.320 0.001 0.000 0.220 83 A C 2.455 180.047 177.584 0.014 0.000 1.170 83 A CA 1.748 53.799 52.037 0.025 0.000 0.636 83 A CB -0.751 18.261 19.000 0.020 0.000 0.810 83 A HN 0.456 nan 8.150 nan 0.000 0.448 84 A N -1.456 121.371 122.820 0.012 0.000 2.121 84 A HA -0.082 4.238 4.320 0.001 0.000 0.218 84 A C 2.060 179.635 177.584 -0.015 0.000 1.154 84 A CA 1.405 53.440 52.037 -0.005 0.000 0.679 84 A CB -1.027 17.965 19.000 -0.013 0.000 0.795 84 A HN 0.593 nan 8.150 nan 0.000 0.458 85 C N -1.623 117.672 119.300 -0.009 0.000 2.468 85 C HA 0.415 4.875 4.460 0.001 0.000 0.277 85 C C 1.818 176.799 174.990 -0.015 0.000 1.400 85 C CA 0.331 59.337 59.018 -0.019 0.000 1.770 85 C CB -1.616 26.115 27.740 -0.015 0.000 1.905 85 C HN 1.069 nan 8.230 nan 0.000 0.519 86 G N 0.613 109.410 108.800 -0.005 0.000 2.693 86 G HA2 -0.200 3.760 3.960 0.001 0.000 0.226 86 G HA3 -0.200 3.760 3.960 0.001 0.000 0.226 86 G C -0.793 174.105 174.900 -0.003 0.000 1.354 86 G CA 0.082 45.178 45.100 -0.006 0.000 0.873 86 G HN 0.335 nan 8.290 nan 0.000 0.562 87 D N 0.644 121.041 120.400 -0.005 0.000 2.468 87 D HA 0.478 5.118 4.640 0.001 0.000 0.218 87 D C 0.607 176.902 176.300 -0.008 0.000 1.155 87 D CA 0.588 54.587 54.000 -0.003 0.000 0.924 87 D CB 0.361 41.159 40.800 -0.002 0.000 1.029 87 D HN 1.228 nan 8.370 nan 0.000 0.515 88 V N 1.864 121.772 119.914 -0.009 0.000 3.040 88 V HA 0.625 4.745 4.120 0.001 0.000 0.312 88 V C -1.781 174.306 176.094 -0.012 0.000 1.115 88 V CA -1.524 60.766 62.300 -0.017 0.000 0.998 88 V CB 1.479 33.285 31.823 -0.028 0.000 1.042 88 V HN 0.094 nan 8.190 nan 0.000 0.433 89 P HA 0.124 nan 4.420 nan 0.000 0.217 89 P C 0.075 177.372 177.300 -0.004 0.000 1.151 89 P CA 1.035 64.129 63.100 -0.010 0.000 0.828 89 P CB 0.327 32.018 31.700 -0.016 0.000 0.788 90 E N -0.771 119.417 120.200 -0.019 0.000 2.335 90 E HA 0.417 4.767 4.350 0.001 0.000 0.280 90 E C -1.368 175.207 176.600 -0.042 0.000 0.918 90 E CA -0.592 55.800 56.400 -0.013 0.000 0.765 90 E CB 1.514 31.206 29.700 -0.015 0.000 1.218 90 E HN -0.135 nan 8.360 nan 0.000 0.425 91 I N 4.129 124.681 120.570 -0.029 0.000 2.377 91 I HA 0.327 4.497 4.170 0.001 0.000 0.293 91 I C -0.286 175.779 176.117 -0.085 0.000 0.987 91 I CA -0.841 60.422 61.300 -0.062 0.000 1.185 91 I CB 1.351 39.329 38.000 -0.036 0.000 1.341 91 I HN 0.385 nan 8.210 nan 0.000 0.455 92 M N 6.634 126.151 119.600 -0.138 0.000 2.129 92 M HA 0.372 4.852 4.480 0.001 0.000 0.348 92 M C -0.668 175.542 176.300 -0.149 0.000 1.116 92 M CA -0.722 54.484 55.300 -0.156 0.000 1.022 92 M CB 1.363 33.816 32.600 -0.244 0.000 1.599 92 M HN 0.148 nan 8.290 nan 0.000 0.449 93 V N 5.743 125.591 119.914 -0.110 0.000 2.350 93 V HA 0.281 4.401 4.120 0.001 0.000 0.276 93 V C 1.251 177.390 176.094 0.075 0.000 1.028 93 V CA -0.363 61.847 62.300 -0.151 0.000 0.860 93 V CB 1.006 32.671 31.823 -0.262 0.000 0.990 93 V HN 0.891 nan 8.190 nan 0.000 0.453 94 I N 2.039 122.632 120.570 0.038 0.000 3.793 94 I HA 0.689 4.860 4.170 0.001 0.000 0.315 94 I C 0.759 176.888 176.117 0.020 0.000 1.275 94 I CA 0.429 61.830 61.300 0.168 0.000 1.214 94 I CB -0.051 38.110 38.000 0.269 0.000 1.018 94 I HN 0.729 nan 8.210 nan 0.000 0.439 95 G N 0.179 108.727 108.800 -0.419 0.000 2.381 95 G HA2 0.232 4.193 3.960 0.001 0.000 0.672 95 G HA3 0.232 4.193 3.960 0.001 0.000 0.672 95 G C -0.349 174.289 174.900 -0.436 0.000 1.324 95 G CA -0.594 43.993 45.100 -0.855 0.000 0.975 95 G HN 0.491 nan 8.290 nan 0.000 0.593 96 G N -1.030 107.584 108.800 -0.310 0.000 2.773 96 G HA2 0.640 4.600 3.960 0.001 0.000 0.186 96 G HA3 0.640 4.600 3.960 0.001 0.000 0.186 96 G C 1.605 176.313 174.900 -0.320 0.000 1.411 96 G CA 0.874 45.790 45.100 -0.308 0.000 1.054 96 G HN 1.887 nan 8.290 nan 0.000 0.579 97 G N -0.256 108.555 108.800 0.019 0.000 2.529 97 G HA2 -0.243 3.717 3.960 0.001 0.000 0.219 97 G HA3 -0.243 3.717 3.960 0.001 0.000 0.219 97 G C 1.836 176.797 174.900 0.102 0.000 1.177 97 G CA 1.079 46.271 45.100 0.153 0.000 0.773 97 G HN 0.496 nan 8.290 nan 0.000 0.573 98 R N -0.328 120.213 120.500 0.068 0.000 2.096 98 R HA -0.021 4.319 4.340 0.001 0.000 0.235 98 R C 2.705 179.054 176.300 0.082 0.000 1.127 98 R CA 1.141 57.286 56.100 0.075 0.000 0.968 98 R CB -0.507 29.840 30.300 0.079 0.000 0.861 98 R HN 0.345 nan 8.270 nan 0.000 0.440 99 V N 0.157 120.097 119.914 0.044 0.000 2.270 99 V HA -0.263 3.858 4.120 0.001 0.000 0.245 99 V C 1.935 178.170 176.094 0.235 0.000 1.043 99 V CA 1.676 64.048 62.300 0.119 0.000 1.014 99 V CB -0.669 31.145 31.823 -0.013 0.000 0.645 99 V HN 0.198 nan 8.190 nan 0.000 0.447 100 Y N 0.856 121.237 120.300 0.134 0.000 2.151 100 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 100 Y C 2.644 178.548 175.900 0.007 0.000 1.166 100 Y CA 1.658 59.782 58.100 0.040 0.000 1.163 100 Y CB -0.829 37.538 38.460 -0.155 0.000 0.974 100 Y HN 0.419 nan 8.280 nan 0.000 0.511 101 E N 0.142 120.437 120.200 0.158 0.000 2.118 101 E HA -0.269 4.081 4.350 0.001 0.000 0.195 101 E C 1.794 178.437 176.600 0.071 0.000 0.992 101 E CA 1.687 58.135 56.400 0.079 0.000 0.804 101 E CB -0.079 29.659 29.700 0.064 0.000 0.741 101 E HN 0.614 nan 8.360 nan 0.000 0.458 102 Q N -1.128 118.715 119.800 0.072 0.000 2.269 102 Q HA -0.031 4.310 4.340 0.001 0.000 0.201 102 Q C 1.615 177.526 176.000 -0.149 0.000 0.946 102 Q CA 0.851 56.613 55.803 -0.069 0.000 0.877 102 Q CB 0.110 28.742 28.738 -0.176 0.000 0.963 102 Q HN 0.309 nan 8.270 nan 0.000 0.472 103 F N -0.205 119.791 119.950 0.076 0.000 2.387 103 F HA -0.033 4.491 4.527 -0.005 0.000 0.294 103 F C 1.831 177.703 175.800 0.119 0.000 1.093 103 F CA 0.041 58.099 58.000 0.097 0.000 1.420 103 F CB -0.097 38.972 39.000 0.116 0.000 1.086 103 F HN 0.035 nan 8.300 nan 0.000 0.531 104 L N 2.020 123.406 121.223 0.272 0.000 2.030 104 L HA -0.212 4.128 4.340 0.001 0.000 0.222 104 L C -0.711 176.308 176.870 0.248 0.000 1.082 104 L CA 2.393 57.372 54.840 0.231 0.000 0.785 104 L CB -1.890 40.245 42.059 0.126 0.000 0.895 104 L HN -0.056 nan 8.230 nan 0.000 0.439 105 P HA -0.169 nan 4.420 nan 0.000 0.223 105 P C 0.820 178.198 177.300 0.130 0.000 1.144 105 P CA 1.628 64.809 63.100 0.136 0.000 0.783 105 P CB -0.121 31.623 31.700 0.074 0.000 0.771 106 K N -1.509 118.987 120.400 0.159 0.000 2.358 106 K HA 0.328 4.648 4.320 0.001 0.000 0.200 106 K C 0.757 177.481 176.600 0.206 0.000 1.030 106 K CA -0.260 56.119 56.287 0.153 0.000 1.097 106 K CB 0.603 33.198 32.500 0.159 0.000 0.862 106 K HN 0.013 nan 8.250 nan 0.000 0.534 107 A N 1.252 124.237 122.820 0.276 0.000 2.354 107 A HA 0.119 4.439 4.320 0.001 0.000 0.269 107 A C 0.701 178.484 177.584 0.332 0.000 1.109 107 A CA -0.243 51.983 52.037 0.315 0.000 0.800 107 A CB 0.516 19.736 19.000 0.368 0.000 1.045 107 A HN 0.084 nan 8.150 nan 0.000 0.489 108 Q N 0.148 120.114 119.800 0.276 0.000 2.350 108 Q HA 0.169 4.509 4.340 0.001 0.000 0.225 108 Q C 0.062 176.279 176.000 0.361 0.000 0.878 108 Q CA 0.683 56.621 55.803 0.225 0.000 0.935 108 Q CB 0.576 29.390 28.738 0.127 0.000 1.099 108 Q HN 0.731 nan 8.270 nan 0.000 0.527 109 K N 0.397 121.022 120.400 0.376 0.000 2.502 109 K HA 0.538 4.858 4.320 0.001 0.000 0.257 109 K C -1.633 175.059 176.600 0.154 0.000 0.938 109 K CA -0.378 56.074 56.287 0.274 0.000 0.819 109 K CB 1.608 34.185 32.500 0.129 0.000 1.333 109 K HN -0.094 nan 8.250 nan 0.000 0.434 110 L N 4.082 125.264 121.223 -0.068 0.000 2.356 110 L HA 0.478 4.818 4.340 0.001 0.000 0.277 110 L C -1.341 175.458 176.870 -0.118 0.000 0.996 110 L CA -1.022 53.715 54.840 -0.171 0.000 0.822 110 L CB 1.320 43.038 42.059 -0.568 0.000 1.256 110 L HN 0.609 nan 8.230 nan 0.000 0.413 111 Y N 4.161 124.434 120.300 -0.044 0.000 2.478 111 Y HA 0.555 5.105 4.550 -0.000 0.000 0.329 111 Y C -0.183 175.763 175.900 0.078 0.000 0.967 111 Y CA -0.645 57.518 58.100 0.105 0.000 1.255 111 Y CB 0.889 39.409 38.460 0.100 0.000 1.103 111 Y HN 0.313 nan 8.280 nan 0.000 0.497 112 L N 2.595 123.898 121.223 0.132 0.000 2.334 112 L HA 0.711 5.051 4.340 0.001 0.000 0.276 112 L C -0.159 176.661 176.870 -0.083 0.000 1.014 112 L CA -0.869 53.886 54.840 -0.141 0.000 0.815 112 L CB 2.042 43.773 42.059 -0.546 0.000 1.268 112 L HN 0.361 nan 8.230 nan 0.000 0.428 113 T N 0.865 115.318 114.554 -0.168 0.000 2.788 113 T HA 0.335 4.685 4.350 0.001 0.000 0.296 113 T C -0.392 174.110 174.700 -0.330 0.000 1.009 113 T CA -0.488 61.533 62.100 -0.132 0.000 0.949 113 T CB -0.001 68.855 68.868 -0.021 0.000 0.946 113 T HN 0.327 nan 8.240 nan 0.000 0.453 114 H N 3.526 122.534 119.070 -0.103 0.000 2.604 114 H HA 0.374 4.930 4.556 0.001 0.000 0.306 114 H C 0.015 175.272 175.328 -0.118 0.000 1.075 114 H CA -0.260 55.732 56.048 -0.092 0.000 1.357 114 H CB 0.986 30.720 29.762 -0.047 0.000 1.426 114 H HN 0.487 nan 8.280 nan 0.000 0.470 115 I N 3.027 123.557 120.570 -0.067 0.000 2.377 115 I HA 0.035 4.206 4.170 0.001 0.000 0.293 115 I C 0.305 176.396 176.117 -0.043 0.000 0.987 115 I CA -0.625 60.580 61.300 -0.160 0.000 1.185 115 I CB 1.450 39.135 38.000 -0.526 0.000 1.341 115 I HN 0.404 nan 8.210 nan 0.000 0.455 116 D N 7.312 127.731 120.400 0.032 0.000 2.551 116 D HA 0.401 5.041 4.640 0.001 0.000 0.223 116 D C -0.212 176.172 176.300 0.140 0.000 1.144 116 D CA 0.247 54.304 54.000 0.095 0.000 1.025 116 D CB 0.724 41.603 40.800 0.132 0.000 1.085 116 D HN 0.571 nan 8.370 nan 0.000 0.506 117 A N 1.562 124.426 122.820 0.074 0.000 2.486 117 A HA 0.418 4.738 4.320 0.001 0.000 0.300 117 A C -0.551 177.103 177.584 0.117 0.000 1.048 117 A CA -0.798 51.295 52.037 0.093 0.000 0.696 117 A CB 2.052 20.974 19.000 -0.130 0.000 1.278 117 A HN 0.216 nan 8.150 nan 0.000 0.405 118 E N 1.504 121.780 120.200 0.127 0.000 2.092 118 E HA 0.529 4.879 4.350 0.001 0.000 0.271 118 E C -0.836 175.822 176.600 0.096 0.000 0.919 118 E CA -0.494 55.969 56.400 0.105 0.000 0.760 118 E CB 1.012 30.765 29.700 0.088 0.000 1.106 118 E HN 0.808 nan 8.360 nan 0.000 0.408 119 V N 1.135 121.102 119.914 0.088 0.000 2.914 119 V HA 0.543 4.663 4.120 0.001 0.000 0.314 119 V C -0.426 175.684 176.094 0.026 0.000 1.084 119 V CA -1.056 61.270 62.300 0.042 0.000 0.963 119 V CB 1.968 33.790 31.823 -0.002 0.000 1.025 119 V HN 0.494 nan 8.190 nan 0.000 0.432 120 E N 1.741 121.941 120.200 0.001 0.000 2.259 120 E HA 0.688 5.038 4.350 0.001 0.000 0.281 120 E C 0.109 176.692 176.600 -0.028 0.000 1.027 120 E CA 0.393 56.796 56.400 0.005 0.000 0.838 120 E CB 1.595 31.297 29.700 0.003 0.000 1.066 120 E HN 1.196 nan 8.360 nan 0.000 0.401 121 G N 1.453 110.234 108.800 -0.031 0.000 2.692 121 G HA2 0.294 4.254 3.960 0.001 0.000 0.291 121 G HA3 0.294 4.254 3.960 0.001 0.000 0.291 121 G C -0.469 174.377 174.900 -0.089 0.000 1.423 121 G CA -0.711 44.336 45.100 -0.089 0.000 0.843 121 G HN 0.430 nan 8.290 nan 0.000 0.486 122 D N -1.426 118.921 120.400 -0.088 0.000 2.398 122 D HA 0.190 4.830 4.640 0.001 0.000 0.210 122 D C 0.506 176.789 176.300 -0.028 0.000 1.094 122 D CA 0.038 54.024 54.000 -0.023 0.000 0.839 122 D CB 0.654 41.450 40.800 -0.007 0.000 0.963 122 D HN 0.240 nan 8.370 nan 0.000 0.506 123 T N -0.315 114.144 114.554 -0.158 0.000 2.861 123 T HA 0.504 4.854 4.350 0.001 0.000 0.287 123 T C -1.202 173.357 174.700 -0.235 0.000 1.003 123 T CA -0.550 61.514 62.100 -0.059 0.000 0.977 123 T CB 1.599 70.468 68.868 0.003 0.000 0.996 123 T HN 0.064 nan 8.240 nan 0.000 0.448 124 H N 0.333 119.490 119.070 0.146 0.000 2.747 124 H HA 0.576 5.132 4.556 0.000 0.000 0.371 124 H C -0.887 174.588 175.328 0.245 0.000 1.161 124 H CA -0.773 55.389 56.048 0.190 0.000 1.167 124 H CB 1.105 30.955 29.762 0.147 0.000 1.732 124 H HN 0.573 nan 8.280 nan 0.000 0.544 125 F N 3.372 123.472 119.950 0.250 0.000 2.410 125 F HA 0.303 4.830 4.527 -0.000 0.000 0.334 125 F C -2.139 173.785 175.800 0.206 0.000 1.134 125 F CA -2.140 55.962 58.000 0.169 0.000 1.227 125 F CB 0.629 39.657 39.000 0.047 0.000 1.194 125 F HN 0.359 nan 8.300 nan 0.000 0.571 126 P HA 0.021 nan 4.420 nan 0.000 0.272 126 P C -1.226 176.190 177.300 0.194 0.000 1.223 126 P CA -0.111 62.950 63.100 -0.065 0.000 0.784 126 P CB 0.470 32.059 31.700 -0.185 0.000 0.923 127 D N 0.847 121.347 120.400 0.167 0.000 2.425 127 D HA 0.161 4.801 4.640 0.001 0.000 0.247 127 D C -0.665 175.777 176.300 0.236 0.000 1.147 127 D CA 0.531 54.622 54.000 0.152 0.000 0.879 127 D CB -0.141 40.699 40.800 0.068 0.000 1.179 127 D HN 0.251 nan 8.370 nan 0.000 0.456 128 Y N 0.101 120.508 120.300 0.178 0.000 2.545 128 Y HA 0.644 5.195 4.550 0.002 0.000 0.348 128 Y C -0.594 175.438 175.900 0.221 0.000 1.002 128 Y CA -1.538 56.696 58.100 0.224 0.000 1.039 128 Y CB 0.969 39.541 38.460 0.187 0.000 1.271 128 Y HN 0.052 nan 8.280 nan 0.000 0.467 129 E N 3.710 124.135 120.200 0.374 0.000 2.115 129 E HA 0.426 4.776 4.350 0.001 0.000 0.282 129 E C -2.158 174.690 176.600 0.415 0.000 0.987 129 E CA -2.934 53.617 56.400 0.250 0.000 0.797 129 E CB 1.384 31.212 29.700 0.213 0.000 1.086 129 E HN 0.460 nan 8.360 nan 0.000 0.397 130 P HA -0.141 nan 4.420 nan 0.000 0.216 130 P C 0.067 177.552 177.300 0.309 0.000 1.150 130 P CA 1.067 64.363 63.100 0.327 0.000 0.843 130 P CB 0.307 32.103 31.700 0.161 0.000 0.787 131 D N -1.208 119.312 120.400 0.200 0.000 2.392 131 D HA -0.088 4.553 4.640 0.001 0.000 0.228 131 D C 0.799 177.164 176.300 0.108 0.000 1.003 131 D CA 0.866 54.946 54.000 0.134 0.000 0.917 131 D CB -0.488 40.359 40.800 0.078 0.000 0.890 131 D HN 0.221 nan 8.370 nan 0.000 0.532 132 D N -1.241 119.251 120.400 0.154 0.000 2.360 132 D HA 0.047 4.688 4.640 0.001 0.000 0.210 132 D C -0.014 176.048 176.300 -0.397 0.000 1.047 132 D CA 0.091 54.014 54.000 -0.129 0.000 0.854 132 D CB 0.293 40.969 40.800 -0.207 0.000 0.936 132 D HN 0.219 nan 8.370 nan 0.000 0.514 133 W N 0.951 122.315 121.300 0.108 0.000 2.864 133 W HA 0.388 5.047 4.660 -0.002 0.000 0.343 133 W C 0.029 176.595 176.519 0.078 0.000 1.109 133 W CA -0.970 56.430 57.345 0.093 0.000 1.192 133 W CB 1.348 30.878 29.460 0.117 0.000 1.426 133 W HN -0.364 nan 8.180 nan 0.000 0.529 134 E N 1.358 121.728 120.200 0.283 0.000 2.113 134 E HA 0.307 4.658 4.350 0.001 0.000 0.273 134 E C -0.591 176.123 176.600 0.191 0.000 0.924 134 E CA -0.384 56.125 56.400 0.182 0.000 0.764 134 E CB 1.296 31.063 29.700 0.112 0.000 1.104 134 E HN 0.267 nan 8.360 nan 0.000 0.406 135 S N 3.719 119.515 115.700 0.159 0.000 2.443 135 S HA 0.049 4.520 4.470 0.001 0.000 0.284 135 S C 0.957 175.632 174.600 0.125 0.000 1.206 135 S CA -0.368 57.915 58.200 0.138 0.000 1.074 135 S CB 0.442 63.706 63.200 0.106 0.000 0.963 135 S HN 0.517 nan 8.310 nan 0.000 0.501 136 V N 3.983 123.986 119.914 0.148 0.000 3.307 136 V HA 0.516 4.637 4.120 0.001 0.000 0.253 136 V C 0.053 176.288 176.094 0.236 0.000 1.149 136 V CA 0.142 62.535 62.300 0.155 0.000 1.112 136 V CB -0.731 31.171 31.823 0.132 0.000 0.777 136 V HN 0.721 nan 8.190 nan 0.000 0.464 137 F N 1.171 121.164 119.950 0.071 0.000 2.619 137 F HA 0.758 5.286 4.527 0.002 0.000 0.308 137 F C -0.848 175.016 175.800 0.107 0.000 1.097 137 F CA 0.128 58.186 58.000 0.097 0.000 0.953 137 F CB 2.009 41.087 39.000 0.130 0.000 1.287 137 F HN 0.138 nan 8.300 nan 0.000 0.446 138 S N 3.741 118.952 115.700 -0.814 0.000 2.542 138 S HA 0.592 5.062 4.470 0.001 0.000 0.276 138 S C -1.660 172.538 174.600 -0.670 0.000 1.148 138 S CA -0.718 57.165 58.200 -0.529 0.000 0.886 138 S CB 1.765 64.867 63.200 -0.164 0.000 1.109 138 S HN 0.959 nan 8.310 nan 0.000 0.458 139 E N 2.212 122.197 120.200 -0.359 0.000 2.367 139 E HA 0.362 4.713 4.350 0.001 0.000 0.292 139 E C -1.820 174.685 176.600 -0.158 0.000 0.900 139 E CA -0.620 55.641 56.400 -0.232 0.000 0.807 139 E CB 1.033 30.668 29.700 -0.109 0.000 1.337 139 E HN 0.621 nan 8.360 nan 0.000 0.394 140 F N 5.012 124.737 119.950 -0.376 0.000 2.399 140 F HA 0.413 4.940 4.527 0.001 0.000 0.342 140 F C -0.608 174.745 175.800 -0.745 0.000 1.106 140 F CA 0.160 57.899 58.000 -0.434 0.000 1.196 140 F CB 0.637 39.444 39.000 -0.321 0.000 1.163 140 F HN 0.456 nan 8.300 nan 0.000 0.547 141 H N 4.576 122.492 119.070 -1.924 0.000 2.771 141 H HA 0.259 4.815 4.556 0.001 0.000 0.361 141 H C -1.004 173.215 175.328 -1.847 0.000 1.108 141 H CA -0.941 54.108 56.048 -1.665 0.000 1.201 141 H CB 1.787 30.501 29.762 -1.748 0.000 1.681 141 H HN 0.597 nan 8.280 nan 0.000 0.534 142 D N 0.840 120.743 120.400 -0.829 0.000 2.340 142 D HA 0.367 5.008 4.640 0.001 0.000 0.251 142 D C 0.330 176.493 176.300 -0.228 0.000 1.080 142 D CA -0.551 53.216 54.000 -0.389 0.000 0.971 142 D CB 1.868 42.621 40.800 -0.077 0.000 1.137 142 D HN 0.558 nan 8.370 nan 0.000 0.475 143 A N 0.836 123.606 122.820 -0.083 0.000 2.386 143 A HA 0.375 4.695 4.320 0.001 0.000 0.248 143 A C -0.052 177.537 177.584 0.008 0.000 1.082 143 A CA -0.052 51.988 52.037 0.005 0.000 0.789 143 A CB 0.345 19.341 19.000 -0.007 0.000 1.025 143 A HN 0.678 nan 8.150 nan 0.000 0.490 144 D N -1.321 119.100 120.400 0.036 0.000 2.867 144 D HA 0.515 5.156 4.640 0.001 0.000 0.308 144 D C 0.513 176.829 176.300 0.027 0.000 1.202 144 D CA 0.080 54.098 54.000 0.029 0.000 1.035 144 D CB 0.565 41.389 40.800 0.040 0.000 1.427 144 D HN 0.470 nan 8.370 nan 0.000 0.570 145 A N -1.157 121.678 122.820 0.025 0.000 2.172 145 A HA -0.085 4.236 4.320 0.001 0.000 0.216 145 A C 1.662 179.262 177.584 0.027 0.000 1.154 145 A CA 1.313 53.364 52.037 0.022 0.000 0.701 145 A CB -0.629 18.383 19.000 0.020 0.000 0.789 145 A HN 0.487 nan 8.150 nan 0.000 0.465 146 Q N -0.909 118.912 119.800 0.035 0.000 2.391 146 Q HA 0.120 4.460 4.340 0.001 0.000 0.243 146 Q C -0.485 175.536 176.000 0.035 0.000 0.874 146 Q CA -0.030 55.793 55.803 0.034 0.000 0.950 146 Q CB 0.424 29.183 28.738 0.035 0.000 1.103 146 Q HN 0.515 nan 8.270 nan 0.000 0.544 147 N N 0.760 119.488 118.700 0.047 0.000 2.476 147 N HA 0.060 4.801 4.740 0.001 0.000 0.257 147 N C 0.314 175.865 175.510 0.069 0.000 0.970 147 N CA 0.084 53.164 53.050 0.051 0.000 0.938 147 N CB 1.871 40.419 38.487 0.102 0.000 1.144 147 N HN 0.084 nan 8.380 nan 0.000 0.500 148 S N 1.247 117.003 115.700 0.093 0.000 2.442 148 S HA -0.082 4.389 4.470 0.001 0.000 0.236 148 S C 0.335 174.850 174.600 -0.141 0.000 1.007 148 S CA 0.982 59.207 58.200 0.042 0.000 0.965 148 S CB -0.152 63.142 63.200 0.156 0.000 0.773 148 S HN 0.609 nan 8.310 nan 0.000 0.504 149 H N 0.648 119.747 119.070 0.047 0.000 2.894 149 H HA 0.651 5.207 4.556 0.001 0.000 0.368 149 H C -0.358 175.011 175.328 0.068 0.000 1.181 149 H CA -0.367 55.706 56.048 0.043 0.000 1.146 149 H CB 1.593 31.362 29.762 0.011 0.000 1.839 149 H HN 0.251 nan 8.280 nan 0.000 0.557 150 S N 0.689 116.469 115.700 0.133 0.000 2.601 150 S HA 0.553 5.024 4.470 0.001 0.000 0.271 150 S C -0.915 173.673 174.600 -0.021 0.000 1.305 150 S CA -0.614 57.551 58.200 -0.059 0.000 1.022 150 S CB 0.361 63.544 63.200 -0.028 0.000 0.940 150 S HN 0.652 nan 8.310 nan 0.000 0.525 151 Y N -2.050 118.018 120.300 -0.388 0.000 2.638 151 Y HA 0.766 5.316 4.550 0.001 0.000 0.335 151 Y C -0.961 174.634 175.900 -0.508 0.000 1.155 151 Y CA -1.724 56.134 58.100 -0.404 0.000 1.046 151 Y CB 0.711 38.856 38.460 -0.525 0.000 1.303 151 Y HN 0.896 nan 8.280 nan 0.000 0.460 152 C N 2.915 122.063 119.300 -0.253 0.000 2.481 152 C HA 0.774 5.234 4.460 0.001 0.000 0.324 152 C C -1.482 173.366 174.990 -0.236 0.000 1.170 152 C CA -0.829 58.044 59.018 -0.241 0.000 1.361 152 C CB -0.675 27.096 27.740 0.052 0.000 1.977 152 C HN 0.635 nan 8.230 nan 0.000 0.459 153 F N 3.918 123.810 119.950 -0.096 0.000 2.404 153 F HA 0.593 5.121 4.527 0.002 0.000 0.345 153 F C 0.442 176.224 175.800 -0.030 0.000 1.110 153 F CA -0.145 57.671 58.000 -0.307 0.000 1.130 153 F CB 0.892 39.385 39.000 -0.845 0.000 1.129 153 F HN 0.625 nan 8.300 nan 0.000 0.500 154 E N 3.608 123.993 120.200 0.307 0.000 2.272 154 E HA 0.606 4.956 4.350 0.001 0.000 0.269 154 E C -1.568 175.236 176.600 0.340 0.000 0.877 154 E CA -0.582 56.011 56.400 0.322 0.000 0.755 154 E CB 1.655 31.514 29.700 0.266 0.000 1.192 154 E HN 0.579 nan 8.360 nan 0.000 0.422 155 I N 5.281 126.052 120.570 0.336 0.000 2.382 155 I HA 0.310 4.480 4.170 0.001 0.000 0.286 155 I C -0.981 175.176 176.117 0.068 0.000 1.002 155 I CA -0.781 60.584 61.300 0.108 0.000 1.135 155 I CB 1.063 39.072 38.000 0.015 0.000 1.288 155 I HN 0.374 nan 8.210 nan 0.000 0.448 156 L N 6.721 127.938 121.223 -0.011 0.000 2.346 156 L HA 0.507 4.847 4.340 0.001 0.000 0.276 156 L C -0.291 176.732 176.870 0.254 0.000 1.006 156 L CA -0.413 54.496 54.840 0.115 0.000 0.817 156 L CB 1.578 43.649 42.059 0.019 0.000 1.272 156 L HN 0.494 nan 8.230 nan 0.000 0.421 157 E N 2.236 122.646 120.200 0.350 0.000 2.187 157 E HA 0.404 4.754 4.350 0.001 0.000 0.268 157 E C -0.897 175.865 176.600 0.269 0.000 0.896 157 E CA -0.999 55.578 56.400 0.295 0.000 0.766 157 E CB 2.400 32.176 29.700 0.127 0.000 1.142 157 E HN 0.362 nan 8.360 nan 0.000 0.408 158 R N 2.917 123.437 120.500 0.035 0.000 2.489 158 R HA 0.093 4.433 4.340 0.001 0.000 0.287 158 R C 0.189 176.303 176.300 -0.309 0.000 1.053 158 R CA 0.101 55.846 56.100 -0.593 0.000 1.036 158 R CB 0.491 30.353 30.300 -0.730 0.000 0.966 158 R HN 0.459 nan 8.270 nan 0.000 0.432 159 R N 0.000 120.299 120.500 -0.336 0.000 2.786 159 R HA 0.000 4.340 4.340 0.001 0.000 0.208 159 R CA 0.000 56.000 56.100 -0.166 0.000 0.921 159 R CB 0.000 30.229 30.300 -0.118 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535