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 1rx1_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 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.342 55.300 0.069 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 I N 3.041 123.682 120.570 0.120 0.000 2.359 2 I HA 0.479 4.650 4.170 0.002 0.000 0.294 2 I C -0.075 176.146 176.117 0.173 0.000 0.987 2 I CA -0.378 61.005 61.300 0.139 0.000 1.225 2 I CB 2.028 40.149 38.000 0.202 0.000 1.366 2 I HN 0.600 nan 8.210 nan 0.000 0.466 3 S N 6.037 121.828 115.700 0.153 0.000 2.568 3 S HA 0.706 5.177 4.470 0.002 0.000 0.293 3 S C -0.792 173.925 174.600 0.195 0.000 1.089 3 S CA -0.595 57.739 58.200 0.223 0.000 0.945 3 S CB 2.221 65.614 63.200 0.322 0.000 1.077 3 S HN 0.240 nan 8.310 nan 0.000 0.485 4 L N 2.112 123.480 121.223 0.241 0.000 2.329 4 L HA 0.657 4.998 4.340 0.002 0.000 0.279 4 L C -0.668 176.351 176.870 0.249 0.000 1.014 4 L CA -0.329 54.664 54.840 0.256 0.000 0.814 4 L CB 1.502 43.708 42.059 0.244 0.000 1.257 4 L HN 0.684 nan 8.230 nan 0.000 0.424 5 I N 2.564 123.293 120.570 0.265 0.000 2.466 5 I HA 0.862 5.033 4.170 0.002 0.000 0.289 5 I C -0.971 175.321 176.117 0.292 0.000 1.026 5 I CA -0.095 61.339 61.300 0.224 0.000 1.078 5 I CB 1.375 39.410 38.000 0.058 0.000 1.249 5 I HN 0.714 nan 8.210 nan 0.000 0.429 6 A N 5.356 128.254 122.820 0.129 0.000 2.612 6 A HA 0.908 5.229 4.320 0.002 0.000 0.293 6 A C -1.669 175.923 177.584 0.012 0.000 1.075 6 A CA -0.437 51.659 52.037 0.098 0.000 0.680 6 A CB 1.529 20.389 19.000 -0.233 0.000 1.279 6 A HN 0.950 nan 8.150 nan 0.000 0.411 7 A N 0.556 123.430 122.820 0.090 0.000 2.303 7 A HA 0.744 5.066 4.320 0.002 0.000 0.320 7 A C -1.326 176.220 177.584 -0.063 0.000 1.192 7 A CA -0.289 51.744 52.037 -0.008 0.000 0.821 7 A CB 0.438 19.500 19.000 0.104 0.000 1.188 7 A HN 0.878 nan 8.150 nan 0.000 0.492 8 L N 1.687 122.769 121.223 -0.235 0.000 2.365 8 L HA 0.756 5.097 4.340 0.002 0.000 0.273 8 L C 0.649 177.385 176.870 -0.224 0.000 1.000 8 L CA 0.129 54.877 54.840 -0.153 0.000 0.819 8 L CB 1.649 43.624 42.059 -0.139 0.000 1.284 8 L HN 0.890 nan 8.230 nan 0.000 0.418 9 A N 2.531 125.265 122.820 -0.144 0.000 2.517 9 A HA 0.743 5.064 4.320 0.002 0.000 0.280 9 A C -0.392 177.177 177.584 -0.025 0.000 1.353 9 A CA -0.623 51.320 52.037 -0.157 0.000 0.907 9 A CB 0.395 19.364 19.000 -0.052 0.000 1.495 9 A HN 0.365 nan 8.150 nan 0.000 0.506 10 V N 1.674 121.577 119.914 -0.019 0.000 2.617 10 V HA 0.109 4.230 4.120 0.002 0.000 0.304 10 V C 0.054 176.190 176.094 0.071 0.000 1.040 10 V CA 1.565 63.876 62.300 0.019 0.000 1.149 10 V CB -0.009 31.820 31.823 0.010 0.000 0.914 10 V HN 0.932 nan 8.190 nan 0.000 0.487 11 D N 3.210 123.661 120.400 0.086 0.000 3.068 11 D HA -0.184 4.457 4.640 0.002 0.000 0.218 11 D C 0.971 177.412 176.300 0.235 0.000 1.145 11 D CA 0.982 55.068 54.000 0.144 0.000 0.896 11 D CB -0.831 40.063 40.800 0.157 0.000 1.105 11 D HN 0.880 nan 8.370 nan 0.000 0.423 12 R N -2.341 118.270 120.500 0.185 0.000 3.953 12 R HA -0.216 4.125 4.340 0.002 0.000 0.340 12 R C -0.042 176.380 176.300 0.202 0.000 1.195 12 R CA 0.835 57.073 56.100 0.230 0.000 0.929 12 R CB -2.022 28.478 30.300 0.334 0.000 1.402 12 R HN 0.212 nan 8.270 nan 0.000 0.540 13 V N 2.445 122.420 119.914 0.102 0.000 2.540 13 V HA -0.041 4.080 4.120 0.002 0.000 0.297 13 V C 1.857 178.020 176.094 0.115 0.000 1.024 13 V CA 1.333 63.598 62.300 -0.058 0.000 1.105 13 V CB 0.757 32.571 31.823 -0.015 0.000 0.938 13 V HN 0.354 nan 8.190 nan 0.000 0.482 14 I N 2.073 122.702 120.570 0.099 0.000 4.288 14 I HA 0.638 4.809 4.170 0.002 0.000 0.331 14 I C 0.680 176.892 176.117 0.159 0.000 1.322 14 I CA 0.267 61.724 61.300 0.261 0.000 1.149 14 I CB 0.833 39.032 38.000 0.332 0.000 1.112 14 I HN 0.619 nan 8.210 nan 0.000 0.403 15 G N 2.479 111.292 108.800 0.020 0.000 2.646 15 G HA2 0.604 4.565 3.960 0.002 0.000 0.291 15 G HA3 0.604 4.565 3.960 0.002 0.000 0.291 15 G C -1.404 173.441 174.900 -0.091 0.000 1.445 15 G CA -0.644 44.419 45.100 -0.063 0.000 0.814 15 G HN 0.268 nan 8.290 nan 0.000 0.495 16 M N -0.207 119.319 119.600 -0.123 0.000 2.164 16 M HA 0.704 5.185 4.480 0.002 0.000 0.260 16 M C -0.403 175.839 176.300 -0.096 0.000 0.974 16 M CA -0.174 55.068 55.300 -0.097 0.000 1.020 16 M CB 1.500 34.047 32.600 -0.089 0.000 1.903 16 M HN 0.662 nan 8.290 nan 0.000 0.469 17 E N 2.968 123.124 120.200 -0.072 0.000 2.230 17 E HA -0.319 4.032 4.350 0.002 0.000 0.206 17 E C -0.392 176.160 176.600 -0.080 0.000 1.309 17 E CA 1.168 57.526 56.400 -0.070 0.000 0.697 17 E CB -1.393 28.272 29.700 -0.059 0.000 1.146 17 E HN 1.101 nan 8.360 nan 0.000 0.363 18 N N -1.757 116.893 118.700 -0.082 0.000 2.708 18 N HA -0.306 4.435 4.740 0.002 0.000 0.249 18 N C -0.715 174.738 175.510 -0.096 0.000 1.097 18 N CA 0.552 53.559 53.050 -0.073 0.000 0.710 18 N CB -0.372 38.088 38.487 -0.046 0.000 1.032 18 N HN 0.453 nan 8.380 nan 0.000 0.551 19 A N 0.235 122.975 122.820 -0.133 0.000 2.572 19 A HA 0.705 5.026 4.320 0.002 0.000 0.295 19 A C -0.548 176.859 177.584 -0.295 0.000 1.072 19 A CA -0.585 51.339 52.037 -0.189 0.000 0.691 19 A CB 1.314 20.210 19.000 -0.173 0.000 1.291 19 A HN 0.187 nan 8.150 nan 0.000 0.404 20 M N 2.262 121.602 119.600 -0.433 0.000 2.113 20 M HA 0.298 4.779 4.480 0.002 0.000 0.352 20 M C -1.635 174.122 176.300 -0.905 0.000 1.170 20 M CA -1.679 53.108 55.300 -0.856 0.000 1.053 20 M CB 1.534 33.617 32.600 -0.861 0.000 1.601 20 M HN 0.505 nan 8.290 nan 0.000 0.459 21 P HA -0.076 nan 4.420 nan 0.000 0.215 21 P C -0.129 177.026 177.300 -0.242 0.000 1.157 21 P CA 1.019 63.864 63.100 -0.424 0.000 0.859 21 P CB -0.138 31.455 31.700 -0.179 0.000 0.786 22 W N 0.862 122.170 121.300 0.014 0.000 1.902 22 W HA 0.308 4.969 4.660 0.002 0.000 0.360 22 W C 0.014 176.550 176.519 0.028 0.000 1.414 22 W CA -0.395 56.985 57.345 0.058 0.000 1.457 22 W CB -0.956 28.532 29.460 0.046 0.000 1.279 22 W HN -0.190 nan 8.180 nan 0.000 0.665 23 N N 0.773 119.701 118.700 0.380 0.000 2.716 23 N HA 0.254 4.996 4.740 0.002 0.000 0.253 23 N C -1.921 173.698 175.510 0.182 0.000 1.170 23 N CA -0.407 52.766 53.050 0.206 0.000 0.807 23 N CB 0.154 38.694 38.487 0.088 0.000 1.183 23 N HN 0.607 nan 8.380 nan 0.000 0.524 24 L N 4.355 125.707 121.223 0.215 0.000 2.506 24 L HA 0.435 4.777 4.340 0.002 0.000 0.247 24 L C -1.403 175.453 176.870 -0.024 0.000 1.141 24 L CA -1.752 53.097 54.840 0.016 0.000 0.973 24 L CB 1.509 43.493 42.059 -0.126 0.000 1.319 24 L HN 0.310 nan 8.230 nan 0.000 0.455 25 P HA -0.214 nan 4.420 nan 0.000 0.217 25 P C 1.458 178.755 177.300 -0.006 0.000 1.148 25 P CA 1.138 64.238 63.100 -0.000 0.000 0.828 25 P CB 0.358 32.060 31.700 0.004 0.000 0.783 26 A N -0.358 122.406 122.820 -0.094 0.000 1.969 26 A HA -0.212 4.109 4.320 0.002 0.000 0.218 26 A C 2.160 179.815 177.584 0.119 0.000 1.169 26 A CA 2.009 54.033 52.037 -0.021 0.000 0.635 26 A CB -1.523 17.388 19.000 -0.149 0.000 0.810 26 A HN 0.150 nan 8.150 nan 0.000 0.445 27 D N -0.055 120.354 120.400 0.016 0.000 2.117 27 D HA -0.103 4.538 4.640 0.002 0.000 0.198 27 D C 1.835 178.284 176.300 0.247 0.000 0.982 27 D CA 1.205 55.320 54.000 0.192 0.000 0.828 27 D CB -0.181 40.668 40.800 0.082 0.000 0.967 27 D HN 0.428 nan 8.370 nan 0.000 0.464 28 L N 0.044 121.356 121.223 0.149 0.000 2.083 28 L HA -0.104 4.237 4.340 0.002 0.000 0.209 28 L C 2.582 179.563 176.870 0.185 0.000 1.083 28 L CA 1.195 56.123 54.840 0.148 0.000 0.752 28 L CB -0.607 41.496 42.059 0.072 0.000 0.899 28 L HN 0.050 nan 8.230 nan 0.000 0.433 29 A N -0.389 122.516 122.820 0.141 0.000 1.969 29 A HA -0.236 4.085 4.320 0.002 0.000 0.218 29 A C 2.168 179.815 177.584 0.104 0.000 1.169 29 A CA 1.182 53.282 52.037 0.104 0.000 0.635 29 A CB -0.860 18.191 19.000 0.085 0.000 0.810 29 A HN 0.712 nan 8.150 nan 0.000 0.445 30 W N -0.351 120.894 121.300 -0.092 0.000 2.379 30 W HA -0.206 4.454 4.660 0.001 0.000 0.307 30 W C 1.828 178.276 176.519 -0.118 0.000 1.200 30 W CA 1.615 58.812 57.345 -0.247 0.000 1.297 30 W CB -0.577 28.555 29.460 -0.548 0.000 1.140 30 W HN 0.388 nan 8.180 nan 0.000 0.507 31 F N 2.455 122.395 119.950 -0.016 0.000 2.095 31 F HA -0.254 4.275 4.527 0.002 0.000 0.298 31 F C 2.691 178.358 175.800 -0.222 0.000 1.104 31 F CA 3.132 61.044 58.000 -0.147 0.000 1.232 31 F CB -0.827 38.175 39.000 0.003 0.000 0.987 31 F HN -0.157 nan 8.300 nan 0.000 0.475 32 K N 0.549 120.974 120.400 0.042 0.000 2.044 32 K HA -0.293 4.029 4.320 0.002 0.000 0.210 32 K C 2.493 178.933 176.600 -0.267 0.000 1.049 32 K CA 1.996 58.230 56.287 -0.088 0.000 0.927 32 K CB -0.477 32.040 32.500 0.030 0.000 0.713 32 K HN 0.375 nan 8.250 nan 0.000 0.443 33 R N 0.222 120.566 120.500 -0.260 0.000 2.096 33 R HA -0.097 4.244 4.340 0.002 0.000 0.235 33 R C 1.431 177.460 176.300 -0.453 0.000 1.127 33 R CA 1.815 57.731 56.100 -0.307 0.000 0.968 33 R CB -0.219 29.933 30.300 -0.248 0.000 0.861 33 R HN 0.310 nan 8.270 nan 0.000 0.440 34 N N -0.158 118.139 118.700 -0.672 0.000 2.446 34 N HA -0.064 4.677 4.740 0.002 0.000 0.179 34 N C 1.270 176.360 175.510 -0.702 0.000 1.054 34 N CA 1.577 54.158 53.050 -0.782 0.000 0.905 34 N CB 0.426 38.206 38.487 -1.177 0.000 0.973 34 N HN 0.475 nan 8.380 nan 0.000 0.448 35 T N -1.649 112.474 114.554 -0.717 0.000 3.037 35 T HA 0.112 4.464 4.350 0.002 0.000 0.252 35 T C 0.903 175.371 174.700 -0.386 0.000 1.073 35 T CA -0.363 61.359 62.100 -0.630 0.000 1.091 35 T CB -0.123 68.184 68.868 -0.936 0.000 0.935 35 T HN -0.107 nan 8.240 nan 0.000 0.488 36 L N 3.559 124.588 121.223 -0.324 0.000 2.667 36 L HA 0.098 4.439 4.340 0.002 0.000 0.278 36 L C -0.052 176.714 176.870 -0.173 0.000 1.217 36 L CA 0.908 55.624 54.840 -0.207 0.000 0.935 36 L CB -0.938 41.019 42.059 -0.171 0.000 1.193 36 L HN 0.358 nan 8.230 nan 0.000 0.493 37 D N 2.252 122.572 120.400 -0.134 0.000 3.068 37 D HA -0.196 4.445 4.640 0.002 0.000 0.218 37 D C -0.181 176.050 176.300 -0.115 0.000 1.145 37 D CA 0.978 54.912 54.000 -0.109 0.000 0.896 37 D CB -0.780 39.964 40.800 -0.093 0.000 1.105 37 D HN 0.672 nan 8.370 nan 0.000 0.423 38 K N -0.369 119.947 120.400 -0.140 0.000 2.444 38 K HA 0.600 4.921 4.320 0.002 0.000 0.252 38 K C -2.791 173.730 176.600 -0.131 0.000 0.993 38 K CA -1.763 54.444 56.287 -0.134 0.000 0.847 38 K CB 2.607 35.007 32.500 -0.166 0.000 1.340 38 K HN -0.220 nan 8.250 nan 0.000 0.446 39 P HA 0.120 nan 4.420 nan 0.000 0.278 39 P C -0.902 176.317 177.300 -0.135 0.000 1.238 39 P CA -0.597 62.434 63.100 -0.114 0.000 0.794 39 P CB 0.868 32.511 31.700 -0.096 0.000 0.955 40 V N 0.641 120.474 119.914 -0.135 0.000 2.604 40 V HA 0.608 4.729 4.120 0.002 0.000 0.305 40 V C -0.322 175.678 176.094 -0.157 0.000 1.043 40 V CA -0.853 61.364 62.300 -0.137 0.000 0.888 40 V CB 1.692 33.461 31.823 -0.090 0.000 0.995 40 V HN 0.298 nan 8.190 nan 0.000 0.429 41 I N 6.074 126.524 120.570 -0.200 0.000 2.412 41 I HA 0.715 4.887 4.170 0.002 0.000 0.296 41 I C 0.019 176.009 176.117 -0.211 0.000 0.987 41 I CA -0.517 60.637 61.300 -0.243 0.000 1.180 41 I CB 1.812 39.582 38.000 -0.383 0.000 1.340 41 I HN 0.908 nan 8.210 nan 0.000 0.455 42 M N 3.871 123.371 119.600 -0.167 0.000 2.622 42 M HA 0.765 5.246 4.480 0.002 0.000 0.276 42 M C -0.724 175.528 176.300 -0.080 0.000 1.265 42 M CA -0.667 54.564 55.300 -0.116 0.000 0.850 42 M CB 2.090 34.659 32.600 -0.051 0.000 1.720 42 M HN 0.478 nan 8.290 nan 0.000 0.465 43 G N 0.511 109.288 108.800 -0.039 0.000 2.504 43 G HA2 0.387 4.348 3.960 0.002 0.000 0.288 43 G HA3 0.387 4.348 3.960 0.002 0.000 0.288 43 G C 0.143 175.055 174.900 0.021 0.000 1.182 43 G CA -0.696 44.405 45.100 0.002 0.000 0.894 43 G HN 1.003 nan 8.290 nan 0.000 0.521 44 R N -0.940 119.556 120.500 -0.006 0.000 2.105 44 R HA -0.143 4.198 4.340 0.002 0.000 0.239 44 R C 2.021 178.296 176.300 -0.041 0.000 1.135 44 R CA 1.584 57.699 56.100 0.026 0.000 0.967 44 R CB -0.287 30.026 30.300 0.022 0.000 0.861 44 R HN 0.734 nan 8.270 nan 0.000 0.442 45 H N -0.864 118.271 119.070 0.109 0.000 2.389 45 H HA -0.044 4.514 4.556 0.002 0.000 0.299 45 H C 1.956 177.305 175.328 0.036 0.000 1.081 45 H CA 1.793 57.879 56.048 0.063 0.000 1.345 45 H CB -0.214 29.569 29.762 0.035 0.000 1.393 45 H HN 0.248 nan 8.280 nan 0.000 0.520 46 T N 1.359 116.002 114.554 0.148 0.000 2.777 46 T HA -0.163 4.188 4.350 0.002 0.000 0.266 46 T C 1.787 176.541 174.700 0.089 0.000 1.040 46 T CA 0.923 63.071 62.100 0.081 0.000 1.141 46 T CB -0.336 68.555 68.868 0.039 0.000 0.868 46 T HN 0.570 nan 8.240 nan 0.000 0.444 47 W N 2.335 123.600 121.300 -0.058 0.000 2.333 47 W HA -0.213 4.448 4.660 0.002 0.000 0.316 47 W C 1.838 178.339 176.519 -0.029 0.000 1.215 47 W CA 1.509 58.808 57.345 -0.076 0.000 1.278 47 W CB -0.205 29.173 29.460 -0.137 0.000 1.154 47 W HN 0.389 nan 8.180 nan 0.000 0.486 48 E N 0.444 120.512 120.200 -0.219 0.000 2.070 48 E HA -0.290 4.061 4.350 0.002 0.000 0.197 48 E C 2.322 178.750 176.600 -0.287 0.000 1.004 48 E CA 2.320 58.520 56.400 -0.333 0.000 0.805 48 E CB -0.646 29.001 29.700 -0.089 0.000 0.744 48 E HN 0.285 nan 8.360 nan 0.000 0.451 49 S N 1.297 116.904 115.700 -0.155 0.000 2.423 49 S HA -0.114 4.358 4.470 0.002 0.000 0.231 49 S C 2.133 176.621 174.600 -0.186 0.000 1.014 49 S CA 0.845 58.961 58.200 -0.141 0.000 0.965 49 S CB -0.341 62.806 63.200 -0.087 0.000 0.785 49 S HN 0.435 nan 8.310 nan 0.000 0.495 50 I N 0.820 121.261 120.570 -0.214 0.000 2.500 50 I HA 0.156 4.327 4.170 0.002 0.000 0.252 50 I C 2.003 177.940 176.117 -0.300 0.000 1.142 50 I CA 1.780 62.962 61.300 -0.196 0.000 1.451 50 I CB -1.438 36.510 38.000 -0.087 0.000 1.093 50 I HN 0.511 nan 8.210 nan 0.000 0.430 51 G N 1.942 110.403 108.800 -0.565 0.000 2.382 51 G HA2 -0.374 3.587 3.960 0.002 0.000 0.259 51 G HA3 -0.374 3.587 3.960 0.002 0.000 0.259 51 G C 0.671 175.241 174.900 -0.551 0.000 1.009 51 G CA 0.785 45.509 45.100 -0.625 0.000 0.625 51 G HN 0.656 nan 8.290 nan 0.000 0.541 52 R N 0.633 120.950 120.500 -0.304 0.000 2.673 52 R HA 0.553 4.894 4.340 0.002 0.000 0.281 52 R C -2.728 173.698 176.300 0.209 0.000 0.991 52 R CA -2.001 54.096 56.100 -0.004 0.000 0.896 52 R CB 1.916 32.217 30.300 0.002 0.000 1.201 52 R HN 0.031 nan 8.270 nan 0.000 0.457 53 P HA -0.022 nan 4.420 nan 0.000 0.266 53 P C -0.704 176.682 177.300 0.143 0.000 1.193 53 P CA 0.152 63.416 63.100 0.272 0.000 0.770 53 P CB 0.433 32.212 31.700 0.133 0.000 0.836 54 L N 4.911 126.204 121.223 0.116 0.000 2.360 54 L HA 0.279 4.620 4.340 0.002 0.000 0.276 54 L C -1.857 175.037 176.870 0.040 0.000 1.121 54 L CA -1.873 53.018 54.840 0.085 0.000 0.845 54 L CB 0.168 42.290 42.059 0.106 0.000 1.143 54 L HN 0.233 nan 8.230 nan 0.000 0.452 55 P HA 0.131 nan 4.420 nan 0.000 0.275 55 P C 0.499 177.792 177.300 -0.012 0.000 1.228 55 P CA 0.025 63.131 63.100 0.009 0.000 0.786 55 P CB 1.018 32.725 31.700 0.010 0.000 0.927 56 G N 1.557 110.344 108.800 -0.023 0.000 2.272 56 G HA2 -0.260 3.701 3.960 0.002 0.000 0.280 56 G HA3 -0.260 3.701 3.960 0.002 0.000 0.280 56 G C -0.123 174.741 174.900 -0.059 0.000 1.067 56 G CA -0.100 44.976 45.100 -0.040 0.000 0.902 56 G HN 0.676 nan 8.290 nan 0.000 0.500 57 R N -1.310 119.156 120.500 -0.057 0.000 2.604 57 R HA 0.357 4.698 4.340 0.002 0.000 0.261 57 R C -0.333 175.922 176.300 -0.076 0.000 1.080 57 R CA -0.990 55.065 56.100 -0.076 0.000 0.917 57 R CB 1.287 31.537 30.300 -0.084 0.000 1.252 57 R HN 0.186 nan 8.270 nan 0.000 0.456 58 K N 2.142 122.490 120.400 -0.086 0.000 2.383 58 K HA 0.152 4.473 4.320 0.002 0.000 0.286 58 K C -0.751 175.774 176.600 -0.125 0.000 1.051 58 K CA 0.053 56.282 56.287 -0.096 0.000 0.974 58 K CB 0.424 32.870 32.500 -0.091 0.000 0.968 58 K HN 0.497 nan 8.250 nan 0.000 0.475 59 N N 5.722 124.329 118.700 -0.156 0.000 2.439 59 N HA 0.184 4.926 4.740 0.002 0.000 0.249 59 N C -0.811 174.510 175.510 -0.316 0.000 1.003 59 N CA -0.355 52.566 53.050 -0.215 0.000 0.942 59 N CB 0.944 39.285 38.487 -0.243 0.000 1.115 59 N HN 0.379 nan 8.380 nan 0.000 0.505 60 I N 4.053 124.452 120.570 -0.285 0.000 2.330 60 I HA 0.319 4.490 4.170 0.002 0.000 0.289 60 I C -0.263 175.640 176.117 -0.357 0.000 1.001 60 I CA -0.582 60.539 61.300 -0.298 0.000 1.193 60 I CB 1.041 38.932 38.000 -0.182 0.000 1.345 60 I HN 0.286 nan 8.210 nan 0.000 0.461 61 I N 7.015 127.268 120.570 -0.528 0.000 2.404 61 I HA 0.324 4.496 4.170 0.002 0.000 0.293 61 I C -0.448 175.516 176.117 -0.255 0.000 0.992 61 I CA -0.884 60.093 61.300 -0.538 0.000 1.149 61 I CB 1.626 38.913 38.000 -1.188 0.000 1.315 61 I HN 0.293 nan 8.210 nan 0.000 0.446 62 L N 5.616 126.790 121.223 -0.083 0.000 2.264 62 L HA 0.571 4.912 4.340 0.002 0.000 0.289 62 L C 0.121 177.050 176.870 0.099 0.000 1.044 62 L CA 0.321 55.188 54.840 0.045 0.000 0.807 62 L CB 0.842 42.947 42.059 0.077 0.000 1.192 62 L HN 0.818 nan 8.230 nan 0.000 0.425 63 S N 1.629 117.423 115.700 0.156 0.000 2.547 63 S HA 0.400 4.871 4.470 0.002 0.000 0.270 63 S C 0.655 175.321 174.600 0.111 0.000 1.150 63 S CA 0.080 58.375 58.200 0.158 0.000 0.850 63 S CB 1.206 64.573 63.200 0.279 0.000 1.118 63 S HN 0.655 nan 8.310 nan 0.000 0.461 64 S N 1.954 117.695 115.700 0.068 0.000 2.436 64 S HA 0.109 4.580 4.470 0.002 0.000 0.228 64 S C 0.600 175.211 174.600 0.019 0.000 1.014 64 S CA 0.127 58.352 58.200 0.042 0.000 0.950 64 S CB -0.347 62.873 63.200 0.032 0.000 0.784 64 S HN 0.736 nan 8.310 nan 0.000 0.504 65 Q N 2.357 122.160 119.800 0.005 0.000 2.312 65 Q HA 0.452 4.793 4.340 0.002 0.000 0.236 65 Q C -2.690 173.234 176.000 -0.127 0.000 0.965 65 Q CA -2.375 53.395 55.803 -0.055 0.000 0.894 65 Q CB -0.421 28.277 28.738 -0.067 0.000 1.225 65 Q HN 0.197 nan 8.270 nan 0.000 0.478 66 P HA 0.024 nan 4.420 nan 0.000 0.267 66 P C 0.128 177.061 177.300 -0.611 0.000 1.200 66 P CA 0.046 62.983 63.100 -0.270 0.000 0.772 66 P CB 0.293 31.874 31.700 -0.199 0.000 0.855 67 G N 0.765 108.999 108.800 -0.943 0.000 2.667 67 G HA2 0.390 4.351 3.960 0.002 0.000 0.250 67 G HA3 0.390 4.351 3.960 0.002 0.000 0.250 67 G C 0.185 174.306 174.900 -1.300 0.000 1.212 67 G CA -0.104 43.570 45.100 -2.378 0.000 0.874 67 G HN 0.599 nan 8.290 nan 0.000 0.561 68 T N -2.720 111.188 114.554 -1.076 0.000 3.516 68 T HA 0.352 4.703 4.350 0.002 0.000 0.300 68 T C -0.498 174.265 174.700 0.104 0.000 0.995 68 T CA -0.281 61.656 62.100 -0.271 0.000 0.982 68 T CB 0.314 69.087 68.868 -0.158 0.000 1.199 68 T HN 0.519 nan 8.240 nan 0.000 0.481 69 D N 0.162 120.712 120.400 0.251 0.000 2.795 69 D HA 0.158 4.799 4.640 0.002 0.000 0.206 69 D C -0.892 175.614 176.300 0.344 0.000 1.278 69 D CA -0.287 53.924 54.000 0.352 0.000 0.839 69 D CB 1.906 43.036 40.800 0.550 0.000 1.700 69 D HN -0.107 nan 8.370 nan 0.000 0.549 70 D N 2.156 122.669 120.400 0.189 0.000 2.349 70 D HA 0.046 4.687 4.640 0.002 0.000 0.224 70 D C 1.504 177.856 176.300 0.086 0.000 1.029 70 D CA 0.296 54.376 54.000 0.133 0.000 0.879 70 D CB 0.374 41.221 40.800 0.078 0.000 0.906 70 D HN 0.340 nan 8.370 nan 0.000 0.528 71 R N -0.105 120.450 120.500 0.090 0.000 2.276 71 R HA 0.056 4.397 4.340 0.002 0.000 0.203 71 R C 1.019 177.271 176.300 -0.080 0.000 1.017 71 R CA 0.250 56.368 56.100 0.031 0.000 1.010 71 R CB 0.109 30.456 30.300 0.078 0.000 0.900 71 R HN 0.099 nan 8.270 nan 0.000 0.469 72 V N -4.005 115.796 119.914 -0.188 0.000 3.126 72 V HA 0.552 4.673 4.120 0.002 0.000 0.314 72 V C -0.348 175.523 176.094 -0.372 0.000 1.138 72 V CA -0.991 61.056 62.300 -0.421 0.000 1.034 72 V CB 2.304 33.573 31.823 -0.924 0.000 1.075 72 V HN -0.130 nan 8.190 nan 0.000 0.442 73 T N 2.515 116.832 114.554 -0.395 0.000 2.744 73 T HA 0.465 4.816 4.350 0.002 0.000 0.291 73 T C -0.990 173.505 174.700 -0.342 0.000 0.957 73 T CA 0.347 62.308 62.100 -0.232 0.000 1.002 73 T CB 0.280 69.048 68.868 -0.166 0.000 0.919 73 T HN 0.681 nan 8.240 nan 0.000 0.468 74 W N 3.680 124.896 121.300 -0.141 0.000 2.390 74 W HA 0.573 5.235 4.660 0.002 0.000 0.312 74 W C -0.039 176.435 176.519 -0.075 0.000 1.123 74 W CA -0.669 56.601 57.345 -0.125 0.000 1.202 74 W CB 0.937 30.329 29.460 -0.114 0.000 1.251 74 W HN 0.496 nan 8.180 nan 0.000 0.511 75 V N 0.100 120.098 119.914 0.141 0.000 3.040 75 V HA 0.594 4.715 4.120 0.002 0.000 0.312 75 V C -0.206 175.951 176.094 0.104 0.000 1.115 75 V CA -1.593 60.763 62.300 0.093 0.000 0.998 75 V CB 2.390 34.243 31.823 0.051 0.000 1.042 75 V HN 0.626 nan 8.190 nan 0.000 0.433 76 K N 1.360 121.806 120.400 0.077 0.000 2.564 76 K HA 0.478 4.799 4.320 0.002 0.000 0.205 76 K C 0.009 176.641 176.600 0.052 0.000 1.053 76 K CA 0.384 56.712 56.287 0.069 0.000 1.072 76 K CB 0.940 33.471 32.500 0.052 0.000 0.822 76 K HN 1.008 nan 8.250 nan 0.000 0.497 77 S N -2.218 113.515 115.700 0.054 0.000 2.567 77 S HA 0.195 4.666 4.470 0.002 0.000 0.270 77 S C 0.687 175.313 174.600 0.043 0.000 1.152 77 S CA -0.868 57.352 58.200 0.034 0.000 0.835 77 S CB 1.426 64.637 63.200 0.018 0.000 1.115 77 S HN -0.192 nan 8.310 nan 0.000 0.459 78 V N 1.487 121.396 119.914 -0.007 0.000 2.343 78 V HA -0.126 3.995 4.120 0.002 0.000 0.247 78 V C 2.141 178.250 176.094 0.025 0.000 1.051 78 V CA 2.323 64.598 62.300 -0.043 0.000 1.036 78 V CB -0.765 30.871 31.823 -0.312 0.000 0.654 78 V HN 0.941 nan 8.190 nan 0.000 0.451 79 D N -0.665 119.733 120.400 -0.003 0.000 2.178 79 D HA -0.188 4.453 4.640 0.002 0.000 0.201 79 D C 2.134 178.461 176.300 0.045 0.000 0.980 79 D CA 1.156 55.169 54.000 0.020 0.000 0.842 79 D CB 0.014 40.816 40.800 0.003 0.000 0.948 79 D HN 0.549 nan 8.370 nan 0.000 0.472 80 E N 0.538 120.765 120.200 0.045 0.000 2.106 80 E HA -0.108 4.243 4.350 0.002 0.000 0.192 80 E C 2.014 178.649 176.600 0.059 0.000 0.984 80 E CA 0.601 57.028 56.400 0.045 0.000 0.806 80 E CB 0.118 29.843 29.700 0.042 0.000 0.750 80 E HN 0.118 nan 8.360 nan 0.000 0.458 81 A N 0.851 123.728 122.820 0.095 0.000 2.015 81 A HA -0.117 4.204 4.320 0.002 0.000 0.219 81 A C 2.046 179.688 177.584 0.097 0.000 1.163 81 A CA 0.794 52.891 52.037 0.100 0.000 0.646 81 A CB -0.372 18.717 19.000 0.149 0.000 0.806 81 A HN 0.232 nan 8.150 nan 0.000 0.448 82 I N -0.587 120.064 120.570 0.134 0.000 2.277 82 I HA -0.184 3.987 4.170 0.002 0.000 0.243 82 I C 2.948 179.099 176.117 0.057 0.000 1.094 82 I CA 0.928 62.297 61.300 0.114 0.000 1.393 82 I CB -0.431 37.651 38.000 0.138 0.000 1.078 82 I HN 0.337 nan 8.210 nan 0.000 0.417 83 A N 0.991 123.839 122.820 0.048 0.000 1.978 83 A HA -0.164 4.157 4.320 0.002 0.000 0.220 83 A C 2.473 180.067 177.584 0.015 0.000 1.170 83 A CA 1.816 53.870 52.037 0.028 0.000 0.636 83 A CB -0.688 18.326 19.000 0.024 0.000 0.810 83 A HN 0.443 nan 8.150 nan 0.000 0.448 84 A N -1.480 121.348 122.820 0.013 0.000 2.121 84 A HA -0.086 4.235 4.320 0.002 0.000 0.218 84 A C 2.049 179.623 177.584 -0.017 0.000 1.154 84 A CA 1.426 53.460 52.037 -0.005 0.000 0.679 84 A CB -1.018 17.974 19.000 -0.014 0.000 0.795 84 A HN 0.595 nan 8.150 nan 0.000 0.458 85 C N -1.643 117.650 119.300 -0.013 0.000 2.481 85 C HA 0.424 4.886 4.460 0.002 0.000 0.275 85 C C 1.873 176.852 174.990 -0.019 0.000 1.419 85 C CA 0.285 59.289 59.018 -0.025 0.000 1.773 85 C CB -1.605 26.123 27.740 -0.021 0.000 1.862 85 C HN 1.049 nan 8.230 nan 0.000 0.530 86 G N 0.994 109.789 108.800 -0.008 0.000 2.553 86 G HA2 -0.271 3.690 3.960 0.002 0.000 0.242 86 G HA3 -0.271 3.690 3.960 0.002 0.000 0.242 86 G C -0.145 174.753 174.900 -0.002 0.000 1.277 86 G CA 0.370 45.466 45.100 -0.006 0.000 0.910 86 G HN 0.360 nan 8.290 nan 0.000 0.576 87 D N 0.603 121.001 120.400 -0.005 0.000 2.889 87 D HA 0.395 5.037 4.640 0.002 0.000 0.243 87 D C 1.411 177.707 176.300 -0.007 0.000 1.270 87 D CA 0.499 54.497 54.000 -0.003 0.000 0.838 87 D CB -0.466 40.333 40.800 -0.002 0.000 1.040 87 D HN 0.957 nan 8.370 nan 0.000 0.480 88 V N -1.844 118.063 119.914 -0.012 0.000 3.185 88 V HA 0.354 4.475 4.120 0.002 0.000 0.305 88 V C -1.071 175.015 176.094 -0.012 0.000 1.090 88 V CA -1.045 61.244 62.300 -0.019 0.000 1.107 88 V CB 0.429 32.234 31.823 -0.030 0.000 1.061 88 V HN -0.011 nan 8.190 nan 0.000 0.480 89 P HA 0.096 nan 4.420 nan 0.000 0.222 89 P C 0.143 177.442 177.300 -0.002 0.000 1.153 89 P CA 0.946 64.041 63.100 -0.008 0.000 0.798 89 P CB 0.230 31.922 31.700 -0.013 0.000 0.796 90 E N -0.517 119.675 120.200 -0.013 0.000 2.347 90 E HA 0.356 4.707 4.350 0.002 0.000 0.285 90 E C -1.432 175.147 176.600 -0.035 0.000 0.925 90 E CA -0.591 55.805 56.400 -0.006 0.000 0.779 90 E CB 1.386 31.086 29.700 0.001 0.000 1.233 90 E HN -0.144 nan 8.360 nan 0.000 0.414 91 I N 4.333 124.889 120.570 -0.023 0.000 2.336 91 I HA 0.302 4.473 4.170 0.002 0.000 0.292 91 I C -0.154 175.915 176.117 -0.079 0.000 0.991 91 I CA -0.867 60.400 61.300 -0.056 0.000 1.227 91 I CB 1.275 39.257 38.000 -0.031 0.000 1.366 91 I HN 0.431 nan 8.210 nan 0.000 0.466 92 M N 6.759 126.280 119.600 -0.131 0.000 2.080 92 M HA 0.316 4.797 4.480 0.002 0.000 0.350 92 M C -0.528 175.686 176.300 -0.143 0.000 1.173 92 M CA -0.702 54.512 55.300 -0.145 0.000 1.052 92 M CB 1.148 33.608 32.600 -0.234 0.000 1.577 92 M HN 0.155 nan 8.290 nan 0.000 0.455 93 V N 6.014 125.867 119.914 -0.103 0.000 2.406 93 V HA 0.228 4.349 4.120 0.002 0.000 0.272 93 V C 1.253 177.384 176.094 0.061 0.000 1.043 93 V CA -0.216 61.986 62.300 -0.165 0.000 0.915 93 V CB 0.716 32.387 31.823 -0.253 0.000 0.988 93 V HN 0.873 nan 8.190 nan 0.000 0.466 94 I N 2.045 122.614 120.570 -0.002 0.000 3.976 94 I HA 0.747 4.919 4.170 0.002 0.000 0.337 94 I C 0.711 176.807 176.117 -0.035 0.000 1.359 94 I CA 0.214 61.599 61.300 0.142 0.000 1.098 94 I CB 0.122 38.261 38.000 0.231 0.000 1.027 94 I HN 0.732 nan 8.210 nan 0.000 0.394 95 G N 0.215 108.698 108.800 -0.528 0.000 2.381 95 G HA2 0.238 4.199 3.960 0.002 0.000 0.672 95 G HA3 0.238 4.199 3.960 0.002 0.000 0.672 95 G C -0.318 174.352 174.900 -0.384 0.000 1.324 95 G CA -0.591 44.008 45.100 -0.834 0.000 0.975 95 G HN 0.491 nan 8.290 nan 0.000 0.593 96 G N -0.860 107.799 108.800 -0.236 0.000 2.714 96 G HA2 0.632 4.593 3.960 0.002 0.000 0.197 96 G HA3 0.632 4.593 3.960 0.002 0.000 0.197 96 G C 1.603 176.387 174.900 -0.193 0.000 1.449 96 G CA 0.835 45.816 45.100 -0.200 0.000 1.065 96 G HN 1.867 nan 8.290 nan 0.000 0.575 97 G N -0.583 108.273 108.800 0.092 0.000 2.491 97 G HA2 -0.256 3.705 3.960 0.002 0.000 0.218 97 G HA3 -0.256 3.705 3.960 0.002 0.000 0.218 97 G C 1.784 176.769 174.900 0.141 0.000 1.180 97 G CA 1.286 46.511 45.100 0.208 0.000 0.774 97 G HN 0.539 nan 8.290 nan 0.000 0.562 98 R N -0.165 120.398 120.500 0.106 0.000 2.105 98 R HA -0.057 4.285 4.340 0.002 0.000 0.239 98 R C 2.618 178.981 176.300 0.104 0.000 1.135 98 R CA 1.581 57.742 56.100 0.102 0.000 0.967 98 R CB -0.356 30.009 30.300 0.108 0.000 0.861 98 R HN 0.291 nan 8.270 nan 0.000 0.442 99 V N 0.177 120.135 119.914 0.074 0.000 2.358 99 V HA -0.222 3.899 4.120 0.002 0.000 0.246 99 V C 1.889 178.139 176.094 0.261 0.000 1.047 99 V CA 1.521 63.904 62.300 0.139 0.000 1.035 99 V CB -0.637 31.196 31.823 0.016 0.000 0.658 99 V HN 0.311 nan 8.190 nan 0.000 0.452 100 Y N 0.511 120.908 120.300 0.161 0.000 2.224 100 Y HA -0.173 4.378 4.550 0.002 0.000 0.289 100 Y C 2.619 178.541 175.900 0.037 0.000 1.146 100 Y CA 1.290 59.449 58.100 0.098 0.000 1.182 100 Y CB -0.528 37.891 38.460 -0.069 0.000 0.983 100 Y HN 0.309 nan 8.280 nan 0.000 0.524 101 E N 0.082 120.385 120.200 0.172 0.000 2.118 101 E HA -0.267 4.084 4.350 0.002 0.000 0.195 101 E C 1.859 178.506 176.600 0.078 0.000 0.992 101 E CA 1.435 57.881 56.400 0.078 0.000 0.804 101 E CB 0.011 29.751 29.700 0.067 0.000 0.741 101 E HN 0.611 nan 8.360 nan 0.000 0.458 102 Q N -1.054 118.797 119.800 0.085 0.000 2.137 102 Q HA -0.076 4.265 4.340 0.002 0.000 0.198 102 Q C 1.788 177.694 176.000 -0.157 0.000 0.960 102 Q CA 0.961 56.735 55.803 -0.048 0.000 0.847 102 Q CB 0.043 28.706 28.738 -0.125 0.000 0.915 102 Q HN 0.265 nan 8.270 nan 0.000 0.448 103 F N 0.003 120.007 119.950 0.090 0.000 2.456 103 F HA -0.090 4.438 4.527 0.002 0.000 0.298 103 F C 1.885 177.762 175.800 0.129 0.000 1.104 103 F CA 0.139 58.203 58.000 0.107 0.000 1.435 103 F CB -0.078 38.999 39.000 0.129 0.000 1.078 103 F HN 0.068 nan 8.300 nan 0.000 0.546 104 L N 1.981 123.362 121.223 0.262 0.000 2.011 104 L HA -0.227 4.114 4.340 0.002 0.000 0.225 104 L C -0.569 176.452 176.870 0.253 0.000 1.084 104 L CA 2.384 57.362 54.840 0.230 0.000 0.791 104 L CB -1.825 40.318 42.059 0.140 0.000 0.898 104 L HN -0.046 nan 8.230 nan 0.000 0.440 105 P HA -0.153 nan 4.420 nan 0.000 0.225 105 P C 1.035 178.408 177.300 0.122 0.000 1.148 105 P CA 1.513 64.695 63.100 0.135 0.000 0.779 105 P CB -0.099 31.642 31.700 0.068 0.000 0.780 106 K N -0.998 119.488 120.400 0.142 0.000 2.352 106 K HA 0.256 4.577 4.320 0.002 0.000 0.194 106 K C 0.995 177.713 176.600 0.198 0.000 1.038 106 K CA -0.139 56.231 56.287 0.138 0.000 1.023 106 K CB 0.278 32.854 32.500 0.128 0.000 0.840 106 K HN 0.038 nan 8.250 nan 0.000 0.519 107 A N 1.330 124.317 122.820 0.278 0.000 2.407 107 A HA 0.039 4.360 4.320 0.002 0.000 0.248 107 A C 0.692 178.482 177.584 0.343 0.000 1.082 107 A CA 0.060 52.294 52.037 0.328 0.000 0.785 107 A CB 0.461 19.689 19.000 0.379 0.000 1.020 107 A HN 0.156 nan 8.150 nan 0.000 0.489 108 Q N 0.029 120.004 119.800 0.291 0.000 2.280 108 Q HA 0.189 4.530 4.340 0.002 0.000 0.228 108 Q C -0.305 175.917 176.000 0.370 0.000 0.857 108 Q CA 0.621 56.562 55.803 0.231 0.000 0.939 108 Q CB 0.677 29.487 28.738 0.120 0.000 1.114 108 Q HN 0.698 nan 8.270 nan 0.000 0.514 109 K N 0.501 121.131 120.400 0.383 0.000 2.546 109 K HA 0.535 4.857 4.320 0.002 0.000 0.264 109 K C -1.535 175.124 176.600 0.097 0.000 0.937 109 K CA -0.434 56.004 56.287 0.250 0.000 0.833 109 K CB 2.082 34.638 32.500 0.093 0.000 1.378 109 K HN -0.069 nan 8.250 nan 0.000 0.432 110 L N 2.328 123.488 121.223 -0.104 0.000 2.408 110 L HA 0.516 4.857 4.340 0.002 0.000 0.268 110 L C -1.390 175.426 176.870 -0.090 0.000 0.986 110 L CA -1.047 53.711 54.840 -0.138 0.000 0.820 110 L CB 1.475 43.252 42.059 -0.469 0.000 1.303 110 L HN 0.543 nan 8.230 nan 0.000 0.411 111 Y N 3.504 123.802 120.300 -0.003 0.000 2.345 111 Y HA 0.612 5.163 4.550 0.002 0.000 0.331 111 Y C -0.320 175.643 175.900 0.105 0.000 0.959 111 Y CA -0.469 57.722 58.100 0.152 0.000 1.204 111 Y CB 1.463 40.010 38.460 0.145 0.000 1.135 111 Y HN 0.282 nan 8.280 nan 0.000 0.477 112 L N 2.627 123.937 121.223 0.144 0.000 2.354 112 L HA 0.709 5.050 4.340 0.002 0.000 0.269 112 L C -0.362 176.407 176.870 -0.168 0.000 1.005 112 L CA -0.904 53.845 54.840 -0.151 0.000 0.819 112 L CB 2.368 44.100 42.059 -0.545 0.000 1.311 112 L HN 0.402 nan 8.230 nan 0.000 0.423 113 T N 0.635 115.055 114.554 -0.223 0.000 2.772 113 T HA 0.370 4.721 4.350 0.002 0.000 0.288 113 T C -0.536 173.930 174.700 -0.391 0.000 0.994 113 T CA -0.500 61.475 62.100 -0.207 0.000 0.951 113 T CB 0.160 68.999 68.868 -0.049 0.000 0.933 113 T HN 0.312 nan 8.240 nan 0.000 0.447 114 H N 3.690 122.669 119.070 -0.151 0.000 2.552 114 H HA 0.398 4.955 4.556 0.002 0.000 0.311 114 H C -0.009 175.204 175.328 -0.192 0.000 1.071 114 H CA -0.394 55.558 56.048 -0.160 0.000 1.307 114 H CB 0.967 30.670 29.762 -0.098 0.000 1.416 114 H HN 0.483 nan 8.280 nan 0.000 0.464 115 I N 2.922 123.376 120.570 -0.194 0.000 2.377 115 I HA 0.049 4.220 4.170 0.002 0.000 0.293 115 I C 0.156 176.145 176.117 -0.214 0.000 0.987 115 I CA -0.694 60.435 61.300 -0.285 0.000 1.185 115 I CB 1.571 39.170 38.000 -0.667 0.000 1.341 115 I HN 0.386 nan 8.210 nan 0.000 0.455 116 D N 6.953 127.283 120.400 -0.117 0.000 2.608 116 D HA 0.393 5.034 4.640 0.002 0.000 0.224 116 D C -0.076 176.126 176.300 -0.163 0.000 1.123 116 D CA 0.270 54.233 54.000 -0.061 0.000 1.030 116 D CB 0.703 41.539 40.800 0.060 0.000 1.093 116 D HN 0.573 nan 8.370 nan 0.000 0.497 117 A N 1.388 124.021 122.820 -0.312 0.000 2.449 117 A HA 0.424 4.745 4.320 0.002 0.000 0.302 117 A C -0.409 177.098 177.584 -0.129 0.000 1.048 117 A CA -0.808 50.974 52.037 -0.424 0.000 0.708 117 A CB 2.054 20.532 19.000 -0.869 0.000 1.274 117 A HN 0.206 nan 8.150 nan 0.000 0.410 118 E N 1.631 121.818 120.200 -0.022 0.000 2.092 118 E HA 0.531 4.882 4.350 0.002 0.000 0.271 118 E C -0.929 175.707 176.600 0.060 0.000 0.919 118 E CA -0.461 55.955 56.400 0.027 0.000 0.760 118 E CB 1.003 30.728 29.700 0.042 0.000 1.106 118 E HN 0.872 nan 8.360 nan 0.000 0.408 119 V N 0.774 120.733 119.914 0.075 0.000 3.078 119 V HA 0.590 4.711 4.120 0.002 0.000 0.311 119 V C -0.688 175.449 176.094 0.072 0.000 1.138 119 V CA -1.055 61.298 62.300 0.088 0.000 1.007 119 V CB 1.893 33.793 31.823 0.128 0.000 1.045 119 V HN 0.671 nan 8.190 nan 0.000 0.432 120 E N 0.397 120.629 120.200 0.054 0.000 2.248 120 E HA 0.785 5.136 4.350 0.002 0.000 0.272 120 E C -0.044 176.568 176.600 0.020 0.000 1.008 120 E CA 0.080 56.508 56.400 0.048 0.000 0.856 120 E CB 1.885 31.613 29.700 0.047 0.000 1.120 120 E HN 1.273 nan 8.360 nan 0.000 0.397 121 G N 1.078 109.880 108.800 0.003 0.000 2.682 121 G HA2 0.225 4.186 3.960 0.002 0.000 0.290 121 G HA3 0.225 4.186 3.960 0.002 0.000 0.290 121 G C -0.947 173.943 174.900 -0.017 0.000 1.425 121 G CA -0.597 44.477 45.100 -0.043 0.000 0.807 121 G HN 0.612 nan 8.290 nan 0.000 0.482 122 D N -1.399 118.988 120.400 -0.021 0.000 2.398 122 D HA 0.233 4.874 4.640 0.002 0.000 0.210 122 D C 0.642 176.990 176.300 0.080 0.000 1.094 122 D CA 0.182 54.210 54.000 0.046 0.000 0.839 122 D CB 0.768 41.581 40.800 0.021 0.000 0.963 122 D HN 0.356 nan 8.370 nan 0.000 0.506 123 T N -0.582 113.947 114.554 -0.042 0.000 2.912 123 T HA 0.408 4.759 4.350 0.002 0.000 0.299 123 T C -1.008 173.555 174.700 -0.228 0.000 1.052 123 T CA -0.779 61.340 62.100 0.032 0.000 0.996 123 T CB 2.023 70.928 68.868 0.062 0.000 1.070 123 T HN 0.061 nan 8.240 nan 0.000 0.465 124 H N 0.520 119.688 119.070 0.164 0.000 2.690 124 H HA 0.426 4.984 4.556 0.002 0.000 0.368 124 H C -0.882 174.599 175.328 0.254 0.000 1.150 124 H CA -0.670 55.501 56.048 0.204 0.000 1.174 124 H CB 2.028 31.880 29.762 0.150 0.000 1.684 124 H HN 0.510 nan 8.280 nan 0.000 0.538 125 F N 3.460 123.556 119.950 0.243 0.000 2.490 125 F HA 0.167 4.696 4.527 0.002 0.000 0.336 125 F C -1.932 173.990 175.800 0.203 0.000 1.178 125 F CA -1.669 56.441 58.000 0.183 0.000 1.301 125 F CB 0.523 39.578 39.000 0.091 0.000 1.175 125 F HN 0.300 nan 8.300 nan 0.000 0.593 126 P HA 0.028 nan 4.420 nan 0.000 0.271 126 P C -1.287 176.079 177.300 0.109 0.000 1.216 126 P CA -0.082 62.937 63.100 -0.136 0.000 0.776 126 P CB 0.480 32.023 31.700 -0.261 0.000 0.881 127 D N 2.559 123.029 120.400 0.116 0.000 2.348 127 D HA 0.070 4.712 4.640 0.002 0.000 0.259 127 D C -0.442 175.944 176.300 0.142 0.000 1.296 127 D CA 0.066 54.127 54.000 0.102 0.000 0.931 127 D CB -0.570 40.255 40.800 0.041 0.000 1.067 127 D HN 0.203 nan 8.370 nan 0.000 0.503 128 Y N 0.934 121.314 120.300 0.133 0.000 2.376 128 Y HA 0.525 5.077 4.550 0.002 0.000 0.325 128 Y C 0.310 176.336 175.900 0.209 0.000 1.199 128 Y CA -1.668 56.537 58.100 0.175 0.000 1.206 128 Y CB 0.479 39.038 38.460 0.165 0.000 1.229 128 Y HN 0.065 nan 8.280 nan 0.000 0.480 129 E N 4.873 125.315 120.200 0.404 0.000 2.238 129 E HA 0.146 4.498 4.350 0.002 0.000 0.264 129 E C -1.987 174.888 176.600 0.458 0.000 1.136 129 E CA -2.676 53.899 56.400 0.292 0.000 0.929 129 E CB 0.631 30.468 29.700 0.228 0.000 1.010 129 E HN 0.490 nan 8.360 nan 0.000 0.440 130 P HA -0.070 nan 4.420 nan 0.000 0.230 130 P C -0.009 177.481 177.300 0.317 0.000 1.158 130 P CA 0.627 63.936 63.100 0.349 0.000 0.769 130 P CB 0.477 32.253 31.700 0.126 0.000 0.807 131 D N -0.125 120.403 120.400 0.214 0.000 2.234 131 D HA -0.086 4.556 4.640 0.002 0.000 0.205 131 D C 1.303 177.663 176.300 0.099 0.000 0.962 131 D CA 0.870 54.950 54.000 0.133 0.000 0.855 131 D CB -0.491 40.355 40.800 0.076 0.000 0.951 131 D HN 0.079 nan 8.370 nan 0.000 0.500 132 D N -0.773 119.684 120.400 0.095 0.000 2.348 132 D HA -0.036 4.606 4.640 0.002 0.000 0.216 132 D C -0.051 175.981 176.300 -0.447 0.000 0.970 132 D CA 0.369 54.247 54.000 -0.204 0.000 0.889 132 D CB 0.091 40.688 40.800 -0.337 0.000 0.912 132 D HN 0.274 nan 8.370 nan 0.000 0.524 133 W N 0.935 122.306 121.300 0.119 0.000 2.606 133 W HA 0.398 5.059 4.660 0.002 0.000 0.332 133 W C 0.289 176.860 176.519 0.086 0.000 1.052 133 W CA -0.974 56.430 57.345 0.098 0.000 1.223 133 W CB 1.232 30.764 29.460 0.121 0.000 1.383 133 W HN -0.351 nan 8.180 nan 0.000 0.524 134 E N 1.395 121.775 120.200 0.299 0.000 2.158 134 E HA 0.308 4.659 4.350 0.002 0.000 0.271 134 E C -0.707 176.012 176.600 0.199 0.000 0.911 134 E CA -0.525 55.992 56.400 0.195 0.000 0.767 134 E CB 1.532 31.302 29.700 0.116 0.000 1.120 134 E HN 0.270 nan 8.360 nan 0.000 0.405 135 S N 3.909 119.706 115.700 0.161 0.000 2.416 135 S HA 0.083 4.554 4.470 0.002 0.000 0.302 135 S C 0.810 175.484 174.600 0.124 0.000 1.120 135 S CA -0.462 57.823 58.200 0.142 0.000 1.067 135 S CB 0.214 63.480 63.200 0.111 0.000 1.057 135 S HN 0.499 nan 8.310 nan 0.000 0.518 136 V N 3.478 123.482 119.914 0.151 0.000 3.650 136 V HA 0.538 4.659 4.120 0.002 0.000 0.271 136 V C -0.080 176.169 176.094 0.259 0.000 1.281 136 V CA -0.050 62.346 62.300 0.161 0.000 1.120 136 V CB -1.014 30.893 31.823 0.139 0.000 0.856 136 V HN 0.723 nan 8.190 nan 0.000 0.443 137 F N 0.296 120.293 119.950 0.079 0.000 2.622 137 F HA 0.707 5.235 4.527 0.001 0.000 0.318 137 F C -0.904 174.965 175.800 0.115 0.000 1.135 137 F CA -0.191 57.870 58.000 0.102 0.000 1.015 137 F CB 1.727 40.807 39.000 0.132 0.000 1.275 137 F HN -0.102 nan 8.300 nan 0.000 0.457 138 S N 4.724 119.843 115.700 -0.969 0.000 2.652 138 S HA 0.463 4.934 4.470 0.002 0.000 0.273 138 S C -1.871 172.338 174.600 -0.652 0.000 1.172 138 S CA -0.402 57.450 58.200 -0.580 0.000 1.009 138 S CB 0.956 64.020 63.200 -0.227 0.000 1.094 138 S HN 0.870 nan 8.310 nan 0.000 0.471 139 E N 4.790 124.718 120.200 -0.453 0.000 2.255 139 E HA 0.514 4.866 4.350 0.002 0.000 0.256 139 E C -1.288 175.162 176.600 -0.250 0.000 0.887 139 E CA -0.820 55.418 56.400 -0.269 0.000 0.782 139 E CB 0.960 30.619 29.700 -0.068 0.000 1.214 139 E HN 0.408 nan 8.360 nan 0.000 0.417 140 F N 4.424 124.087 119.950 -0.479 0.000 2.379 140 F HA 0.436 4.964 4.527 0.002 0.000 0.332 140 F C -0.637 174.621 175.800 -0.903 0.000 1.096 140 F CA -0.093 57.590 58.000 -0.529 0.000 1.105 140 F CB 0.887 39.673 39.000 -0.357 0.000 1.189 140 F HN 0.532 nan 8.300 nan 0.000 0.515 141 H N 3.644 121.713 119.070 -1.668 0.000 2.865 141 H HA 0.218 4.776 4.556 0.002 0.000 0.362 141 H C -1.131 173.246 175.328 -1.585 0.000 1.114 141 H CA -0.931 54.246 56.048 -1.453 0.000 1.208 141 H CB 1.788 30.659 29.762 -1.485 0.000 1.727 141 H HN 0.556 nan 8.280 nan 0.000 0.534 142 D N 1.054 121.017 120.400 -0.729 0.000 2.313 142 D HA 0.286 4.927 4.640 0.002 0.000 0.247 142 D C 0.492 176.672 176.300 -0.200 0.000 1.094 142 D CA -0.279 53.494 54.000 -0.377 0.000 0.925 142 D CB 1.696 42.422 40.800 -0.123 0.000 1.188 142 D HN 0.604 nan 8.370 nan 0.000 0.430 143 A N 1.816 124.584 122.820 -0.086 0.000 2.475 143 A HA 0.271 4.593 4.320 0.002 0.000 0.239 143 A C 0.163 177.751 177.584 0.006 0.000 1.087 143 A CA 0.176 52.215 52.037 0.003 0.000 0.779 143 A CB 0.234 19.230 19.000 -0.007 0.000 1.036 143 A HN 0.694 nan 8.150 nan 0.000 0.506 144 D N -2.112 118.302 120.400 0.025 0.000 2.812 144 D HA 0.526 5.167 4.640 0.002 0.000 0.318 144 D C 0.479 176.784 176.300 0.008 0.000 1.234 144 D CA 0.042 54.053 54.000 0.018 0.000 0.989 144 D CB 0.592 41.411 40.800 0.032 0.000 1.442 144 D HN 0.511 nan 8.370 nan 0.000 0.537 145 A N -0.988 121.838 122.820 0.008 0.000 2.070 145 A HA -0.136 4.185 4.320 0.002 0.000 0.220 145 A C 1.755 179.341 177.584 0.002 0.000 1.159 145 A CA 1.522 53.560 52.037 0.003 0.000 0.656 145 A CB -0.696 18.308 19.000 0.006 0.000 0.800 145 A HN 0.517 nan 8.150 nan 0.000 0.453 146 Q N -0.515 119.291 119.800 0.009 0.000 2.324 146 Q HA 0.082 4.424 4.340 0.002 0.000 0.207 146 Q C -0.301 175.699 176.000 0.000 0.000 0.928 146 Q CA 0.262 56.069 55.803 0.007 0.000 0.890 146 Q CB 0.140 28.886 28.738 0.013 0.000 1.001 146 Q HN 0.535 nan 8.270 nan 0.000 0.517 147 N N 1.159 119.862 118.700 0.006 0.000 2.469 147 N HA 0.088 4.830 4.740 0.002 0.000 0.253 147 N C -0.169 175.335 175.510 -0.010 0.000 0.970 147 N CA 0.035 53.084 53.050 -0.001 0.000 0.940 147 N CB 1.773 40.272 38.487 0.020 0.000 1.128 147 N HN 0.088 nan 8.380 nan 0.000 0.503 148 S N 0.392 116.052 115.700 -0.066 0.000 2.660 148 S HA 0.056 4.527 4.470 0.002 0.000 0.223 148 S C 0.347 174.714 174.600 -0.389 0.000 0.963 148 S CA 0.338 58.419 58.200 -0.199 0.000 0.932 148 S CB -0.192 62.860 63.200 -0.247 0.000 0.775 148 S HN 0.537 nan 8.310 nan 0.000 0.531 149 H N 0.746 119.839 119.070 0.037 0.000 2.980 149 H HA 0.439 4.996 4.556 0.002 0.000 0.367 149 H C -0.610 174.761 175.328 0.071 0.000 1.206 149 H CA -0.700 55.368 56.048 0.034 0.000 1.126 149 H CB 1.777 31.536 29.762 -0.004 0.000 1.838 149 H HN 0.280 nan 8.280 nan 0.000 0.552 150 S N 1.130 116.931 115.700 0.169 0.000 2.617 150 S HA 0.546 5.017 4.470 0.002 0.000 0.269 150 S C -0.597 174.008 174.600 0.009 0.000 1.292 150 S CA -0.557 57.624 58.200 -0.032 0.000 1.010 150 S CB 0.637 63.805 63.200 -0.054 0.000 0.944 150 S HN 0.580 nan 8.310 nan 0.000 0.536 151 Y N -2.478 117.596 120.300 -0.376 0.000 2.638 151 Y HA 0.758 5.309 4.550 0.002 0.000 0.335 151 Y C -0.958 174.682 175.900 -0.432 0.000 1.155 151 Y CA -1.761 56.117 58.100 -0.371 0.000 1.046 151 Y CB 0.680 38.851 38.460 -0.482 0.000 1.303 151 Y HN 0.898 nan 8.280 nan 0.000 0.460 152 C N 2.664 121.815 119.300 -0.250 0.000 2.535 152 C HA 0.783 5.244 4.460 0.002 0.000 0.319 152 C C -1.420 173.405 174.990 -0.274 0.000 1.171 152 C CA -0.782 58.102 59.018 -0.222 0.000 1.394 152 C CB -0.471 27.316 27.740 0.078 0.000 1.990 152 C HN 0.641 nan 8.230 nan 0.000 0.466 153 F N 3.727 123.631 119.950 -0.077 0.000 2.394 153 F HA 0.615 5.143 4.527 0.002 0.000 0.340 153 F C 0.474 176.240 175.800 -0.058 0.000 1.105 153 F CA -0.026 57.788 58.000 -0.310 0.000 1.124 153 F CB 0.975 39.543 39.000 -0.720 0.000 1.145 153 F HN 0.631 nan 8.300 nan 0.000 0.505 154 E N 3.337 123.685 120.200 0.246 0.000 2.331 154 E HA 0.614 4.966 4.350 0.002 0.000 0.275 154 E C -1.656 175.162 176.600 0.363 0.000 0.895 154 E CA -0.576 56.002 56.400 0.298 0.000 0.753 154 E CB 1.918 31.771 29.700 0.256 0.000 1.216 154 E HN 0.557 nan 8.360 nan 0.000 0.434 155 I N 4.828 125.630 120.570 0.386 0.000 2.436 155 I HA 0.346 4.517 4.170 0.002 0.000 0.289 155 I C -0.730 175.458 176.117 0.117 0.000 1.010 155 I CA -0.852 60.561 61.300 0.187 0.000 1.098 155 I CB 1.210 39.286 38.000 0.127 0.000 1.266 155 I HN 0.333 nan 8.210 nan 0.000 0.434 156 L N 5.663 126.903 121.223 0.027 0.000 2.346 156 L HA 0.598 4.939 4.340 0.002 0.000 0.274 156 L C -0.411 176.593 176.870 0.224 0.000 1.007 156 L CA -0.641 54.275 54.840 0.126 0.000 0.818 156 L CB 1.974 44.068 42.059 0.057 0.000 1.284 156 L HN 0.613 nan 8.230 nan 0.000 0.424 157 E N 2.009 122.406 120.200 0.329 0.000 2.224 157 E HA 0.316 4.668 4.350 0.002 0.000 0.265 157 E C -0.700 176.049 176.600 0.247 0.000 0.878 157 E CA -0.863 55.716 56.400 0.298 0.000 0.759 157 E CB 3.034 32.812 29.700 0.132 0.000 1.164 157 E HN 0.394 nan 8.360 nan 0.000 0.414 158 R N 3.099 123.590 120.500 -0.015 0.000 2.537 158 R HA -0.002 4.339 4.340 0.002 0.000 0.281 158 R C 0.142 176.260 176.300 -0.303 0.000 0.988 158 R CA 0.407 56.114 56.100 -0.655 0.000 1.077 158 R CB 0.447 30.263 30.300 -0.806 0.000 0.932 158 R HN 0.463 nan 8.270 nan 0.000 0.409 159 R N 0.000 120.322 120.500 -0.296 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 56.012 56.100 -0.147 0.000 0.921 159 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535