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 3hx2_1_O DATA FIRST_RESID 1 DATA SEQUENCE MSSQIRQNYS TDVEAAVNSL VNLYLQASYT YLSLGFYFDR DDVALEGVSH DATA SEQUENCE FFRELAEEKR EGYERLLKMQ NQRGGRALFQ DIKKPAEDEW GKTPDAMKAA DATA SEQUENCE MALEKKLNQA LLDLHALGSA RTDPHLCDFL ETHFLDEEVK LIKKMGDHLT DATA SEQUENCE NLHRLGGPEA GLGEY 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 S N 1.775 117.475 115.700 0.001 0.000 2.617 2 S HA 0.672 5.142 4.470 -0.001 0.000 0.259 2 S C 0.339 174.939 174.600 -0.001 0.000 1.301 2 S CA 0.156 58.359 58.200 0.004 0.000 0.984 2 S CB 0.806 64.010 63.200 0.006 0.000 0.954 2 S HN 0.750 nan 8.310 nan 0.000 0.572 3 S N 1.316 117.015 115.700 -0.001 0.000 2.536 3 S HA 0.408 4.878 4.470 -0.001 0.000 0.298 3 S C 0.738 175.328 174.600 -0.016 0.000 1.083 3 S CA -0.694 57.500 58.200 -0.011 0.000 0.995 3 S CB 1.331 64.521 63.200 -0.016 0.000 1.058 3 S HN 0.812 nan 8.310 nan 0.000 0.488 4 Q N 1.269 121.057 119.800 -0.019 0.000 1.910 4 Q HA -0.277 4.063 4.340 -0.001 0.000 0.241 4 Q C 1.913 177.895 176.000 -0.029 0.000 1.057 4 Q CA 2.789 58.579 55.803 -0.023 0.000 0.898 4 Q CB -0.980 27.743 28.738 -0.025 0.000 1.016 4 Q HN 0.969 nan 8.270 nan 0.000 0.424 5 I N -0.810 119.735 120.570 -0.041 0.000 2.953 5 I HA -0.094 4.076 4.170 -0.001 0.000 0.271 5 I C 0.990 177.070 176.117 -0.063 0.000 1.286 5 I CA 0.443 61.709 61.300 -0.056 0.000 1.449 5 I CB -0.310 37.645 38.000 -0.074 0.000 1.086 5 I HN 0.067 nan 8.210 nan 0.000 0.483 6 R N 2.559 123.033 120.500 -0.043 0.000 2.522 6 R HA 0.114 4.454 4.340 -0.001 0.000 0.284 6 R C -0.274 176.022 176.300 -0.006 0.000 1.032 6 R CA 0.358 56.444 56.100 -0.023 0.000 1.049 6 R CB 0.288 30.599 30.300 0.019 0.000 0.956 6 R HN 0.583 nan 8.270 nan 0.000 0.422 7 Q N 4.021 123.825 119.800 0.007 0.000 2.418 7 Q HA 0.056 4.396 4.340 -0.001 0.000 0.240 7 Q C -1.236 174.788 176.000 0.041 0.000 0.859 7 Q CA -0.469 55.340 55.803 0.010 0.000 0.916 7 Q CB 0.771 29.495 28.738 -0.023 0.000 1.448 7 Q HN 0.817 nan 8.270 nan 0.000 0.439 8 N N 2.462 121.196 118.700 0.056 0.000 2.815 8 N HA -0.240 4.500 4.740 -0.001 0.000 0.249 8 N C -2.200 173.387 175.510 0.130 0.000 1.114 8 N CA 0.927 54.015 53.050 0.064 0.000 0.717 8 N CB -1.179 37.335 38.487 0.045 0.000 1.074 8 N HN 0.627 nan 8.380 nan 0.000 0.555 9 Y N 1.029 121.315 120.300 -0.023 0.000 2.712 9 Y HA 0.467 5.017 4.550 -0.000 0.000 0.328 9 Y C 0.033 175.920 175.900 -0.021 0.000 0.995 9 Y CA -0.707 57.380 58.100 -0.021 0.000 1.283 9 Y CB 0.215 38.658 38.460 -0.029 0.000 1.092 9 Y HN 0.193 nan 8.280 nan 0.000 0.519 10 S N 1.258 116.799 115.700 -0.265 0.000 2.558 10 S HA -0.053 4.417 4.470 -0.001 0.000 0.291 10 S C 1.401 175.816 174.600 -0.308 0.000 1.306 10 S CA 0.224 58.284 58.200 -0.234 0.000 1.056 10 S CB 0.807 63.890 63.200 -0.195 0.000 0.836 10 S HN 0.790 nan 8.310 nan 0.000 0.504 11 T N -1.362 113.093 114.554 -0.165 0.000 3.007 11 T HA -0.097 4.253 4.350 -0.001 0.000 0.270 11 T C 0.843 175.456 174.700 -0.144 0.000 1.107 11 T CA 1.087 63.107 62.100 -0.133 0.000 1.118 11 T CB -0.308 68.520 68.868 -0.067 0.000 0.889 11 T HN 0.521 nan 8.240 nan 0.000 0.506 12 D N 1.169 121.479 120.400 -0.149 0.000 2.091 12 D HA 0.008 4.648 4.640 -0.001 0.000 0.199 12 D C 2.269 178.477 176.300 -0.153 0.000 0.980 12 D CA 0.563 54.491 54.000 -0.120 0.000 0.831 12 D CB -0.419 40.323 40.800 -0.096 0.000 0.987 12 D HN 0.251 nan 8.370 nan 0.000 0.460 13 V N 1.013 120.782 119.914 -0.241 0.000 2.427 13 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 13 V C 2.365 178.292 176.094 -0.279 0.000 1.051 13 V CA 1.506 63.646 62.300 -0.267 0.000 1.048 13 V CB -0.350 31.258 31.823 -0.359 0.000 0.666 13 V HN 0.263 nan 8.190 nan 0.000 0.456 14 E N 0.302 120.265 120.200 -0.395 0.000 2.110 14 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 14 E C 2.162 178.732 176.600 -0.049 0.000 0.988 14 E CA 1.445 57.755 56.400 -0.151 0.000 0.804 14 E CB -0.101 29.558 29.700 -0.069 0.000 0.745 14 E HN 0.585 nan 8.360 nan 0.000 0.458 15 A N 0.658 123.433 122.820 -0.076 0.000 2.016 15 A HA 0.146 4.466 4.320 -0.001 0.000 0.217 15 A C 2.215 179.781 177.584 -0.030 0.000 1.162 15 A CA 1.108 53.118 52.037 -0.045 0.000 0.662 15 A CB -0.217 18.755 19.000 -0.046 0.000 0.812 15 A HN 0.347 nan 8.150 nan 0.000 0.450 16 A N -0.822 121.974 122.820 -0.040 0.000 2.067 16 A HA 0.199 4.519 4.320 -0.001 0.000 0.217 16 A C 2.074 179.659 177.584 0.002 0.000 1.156 16 A CA 1.321 53.346 52.037 -0.019 0.000 0.683 16 A CB -0.423 18.560 19.000 -0.029 0.000 0.808 16 A HN 0.276 nan 8.150 nan 0.000 0.455 17 V N 0.522 120.440 119.914 0.007 0.000 2.346 17 V HA -0.157 3.962 4.120 -0.001 0.000 0.244 17 V C 2.151 178.267 176.094 0.037 0.000 1.037 17 V CA 1.844 64.166 62.300 0.036 0.000 1.029 17 V CB -0.685 31.186 31.823 0.081 0.000 0.663 17 V HN 0.513 nan 8.190 nan 0.000 0.454 18 N N -0.220 118.488 118.700 0.014 0.000 2.272 18 N HA -0.130 4.609 4.740 -0.001 0.000 0.185 18 N C 2.049 177.574 175.510 0.026 0.000 1.014 18 N CA 1.555 54.599 53.050 -0.010 0.000 0.870 18 N CB -0.201 38.254 38.487 -0.053 0.000 0.975 18 N HN 0.332 nan 8.380 nan 0.000 0.433 19 S N 0.231 115.949 115.700 0.031 0.000 2.362 19 S HA 0.043 4.513 4.470 -0.001 0.000 0.221 19 S C 1.726 176.374 174.600 0.080 0.000 1.032 19 S CA 0.208 58.435 58.200 0.046 0.000 0.973 19 S CB -0.140 63.078 63.200 0.030 0.000 0.849 19 S HN 0.185 nan 8.310 nan 0.000 0.465 20 L N 1.539 122.814 121.223 0.086 0.000 2.275 20 L HA 0.056 4.396 4.340 -0.001 0.000 0.215 20 L C 1.990 178.993 176.870 0.223 0.000 1.119 20 L CA 1.167 56.093 54.840 0.144 0.000 0.790 20 L CB -0.400 41.705 42.059 0.077 0.000 0.919 20 L HN 0.133 nan 8.230 nan 0.000 0.443 21 V N -0.228 119.782 119.914 0.161 0.000 2.323 21 V HA -0.240 3.880 4.120 -0.001 0.000 0.244 21 V C 2.378 178.575 176.094 0.170 0.000 1.041 21 V CA 1.889 64.307 62.300 0.198 0.000 1.025 21 V CB -0.702 31.234 31.823 0.189 0.000 0.656 21 V HN 0.605 nan 8.190 nan 0.000 0.451 22 N N -0.122 118.660 118.700 0.137 0.000 2.381 22 N HA -0.122 4.617 4.740 -0.001 0.000 0.182 22 N C 1.712 177.277 175.510 0.091 0.000 1.025 22 N CA 0.920 54.026 53.050 0.094 0.000 0.888 22 N CB 0.101 38.642 38.487 0.090 0.000 0.965 22 N HN 0.350 nan 8.380 nan 0.000 0.438 23 L N -0.007 121.302 121.223 0.143 0.000 2.179 23 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 23 L C 1.554 178.496 176.870 0.120 0.000 1.096 23 L CA 1.145 56.056 54.840 0.119 0.000 0.779 23 L CB -0.509 41.627 42.059 0.130 0.000 0.922 23 L HN 0.107 nan 8.230 nan 0.000 0.443 24 Y N -1.231 119.128 120.300 0.099 0.000 2.337 24 Y HA -0.085 4.465 4.550 -0.001 0.000 0.293 24 Y C 2.247 178.218 175.900 0.118 0.000 1.123 24 Y CA 1.009 59.216 58.100 0.179 0.000 1.201 24 Y CB -0.185 38.467 38.460 0.319 0.000 1.011 24 Y HN 0.053 nan 8.280 nan 0.000 0.545 25 L N -0.518 120.722 121.223 0.028 0.000 2.083 25 L HA -0.276 4.064 4.340 -0.001 0.000 0.209 25 L C 2.456 179.325 176.870 -0.003 0.000 1.083 25 L CA 1.555 56.268 54.840 -0.213 0.000 0.752 25 L CB -0.445 41.412 42.059 -0.337 0.000 0.899 25 L HN 0.227 nan 8.230 nan 0.000 0.433 26 Q N -0.081 119.744 119.800 0.042 0.000 1.993 26 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 26 Q C 2.283 178.321 176.000 0.063 0.000 0.984 26 Q CA 1.985 57.836 55.803 0.078 0.000 0.837 26 Q CB -0.192 28.573 28.738 0.045 0.000 0.902 26 Q HN 0.468 nan 8.270 nan 0.000 0.423 27 A N -0.462 122.362 122.820 0.007 0.000 2.076 27 A HA -0.181 4.139 4.320 -0.001 0.000 0.220 27 A C 2.162 179.796 177.584 0.084 0.000 1.160 27 A CA 1.730 53.730 52.037 -0.061 0.000 0.653 27 A CB -0.773 18.155 19.000 -0.119 0.000 0.801 27 A HN 0.414 nan 8.150 nan 0.000 0.455 28 S N -2.024 113.798 115.700 0.203 0.000 2.345 28 S HA -0.110 4.360 4.470 -0.001 0.000 0.219 28 S C 1.911 176.678 174.600 0.280 0.000 1.031 28 S CA 1.042 59.419 58.200 0.294 0.000 0.984 28 S CB -0.503 62.896 63.200 0.331 0.000 0.874 28 S HN 0.606 nan 8.310 nan 0.000 0.451 29 Y N 2.616 122.960 120.300 0.073 0.000 2.151 29 Y HA -0.131 4.418 4.550 -0.001 0.000 0.284 29 Y C 2.711 178.619 175.900 0.013 0.000 1.166 29 Y CA 1.728 59.861 58.100 0.055 0.000 1.163 29 Y CB -1.240 37.239 38.460 0.032 0.000 0.974 29 Y HN 0.261 nan 8.280 nan 0.000 0.511 30 T N -0.384 114.183 114.554 0.020 0.000 2.674 30 T HA -0.229 4.121 4.350 -0.001 0.000 0.265 30 T C 1.617 176.078 174.700 -0.399 0.000 1.039 30 T CA 1.884 63.821 62.100 -0.273 0.000 1.150 30 T CB -0.617 67.996 68.868 -0.425 0.000 0.864 30 T HN 0.314 nan 8.240 nan 0.000 0.427 31 Y N 0.670 120.843 120.300 -0.211 0.000 2.403 31 Y HA 0.032 4.582 4.550 -0.000 0.000 0.291 31 Y C 1.980 177.854 175.900 -0.044 0.000 1.143 31 Y CA 0.012 57.975 58.100 -0.229 0.000 1.257 31 Y CB -0.558 37.826 38.460 -0.127 0.000 0.984 31 Y HN 0.121 nan 8.280 nan 0.000 0.550 32 L N -0.789 120.567 121.223 0.222 0.000 1.988 32 L HA -0.171 4.169 4.340 -0.001 0.000 0.207 32 L C 2.702 179.786 176.870 0.356 0.000 1.071 32 L CA 2.082 57.120 54.840 0.330 0.000 0.744 32 L CB -1.327 40.976 42.059 0.406 0.000 0.893 32 L HN 0.195 nan 8.230 nan 0.000 0.433 33 S N -0.782 115.055 115.700 0.228 0.000 2.365 33 S HA -0.249 4.220 4.470 -0.001 0.000 0.225 33 S C 2.147 176.891 174.600 0.241 0.000 1.039 33 S CA 2.015 60.371 58.200 0.259 0.000 1.033 33 S CB -0.572 62.757 63.200 0.215 0.000 0.887 33 S HN 0.420 nan 8.310 nan 0.000 0.447 34 L N 0.894 122.012 121.223 -0.176 0.000 2.079 34 L HA -0.002 4.338 4.340 -0.001 0.000 0.210 34 L C 2.812 179.943 176.870 0.435 0.000 1.081 34 L CA 1.356 56.066 54.840 -0.217 0.000 0.752 34 L CB -0.859 40.741 42.059 -0.766 0.000 0.896 34 L HN 0.529 nan 8.230 nan 0.000 0.433 35 G N -1.064 107.941 108.800 0.341 0.000 2.402 35 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.216 35 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.216 35 G C 1.361 176.357 174.900 0.161 0.000 1.162 35 G CA 0.345 45.600 45.100 0.259 0.000 0.777 35 G HN 0.266 nan 8.290 nan 0.000 0.539 36 F N -0.801 119.339 119.950 0.315 0.000 2.558 36 F HA 0.129 4.655 4.527 -0.000 0.000 0.298 36 F C 2.166 178.150 175.800 0.308 0.000 1.119 36 F CA 0.416 58.576 58.000 0.267 0.000 1.451 36 F CB -0.091 39.035 39.000 0.211 0.000 1.091 36 F HN 0.230 nan 8.300 nan 0.000 0.563 37 Y N -0.372 120.178 120.300 0.417 0.000 2.163 37 Y HA -0.204 4.346 4.550 -0.001 0.000 0.288 37 Y C 1.691 177.703 175.900 0.188 0.000 1.136 37 Y CA 1.530 59.823 58.100 0.322 0.000 1.147 37 Y CB -0.778 37.955 38.460 0.454 0.000 0.987 37 Y HN -0.012 nan 8.280 nan 0.000 0.509 38 F N 0.265 120.384 119.950 0.282 0.000 2.771 38 F HA -0.025 4.502 4.527 -0.000 0.000 0.299 38 F C 1.539 177.342 175.800 0.005 0.000 1.177 38 F CA 1.149 59.203 58.000 0.090 0.000 1.450 38 F CB -0.124 38.983 39.000 0.179 0.000 1.114 38 F HN 0.176 nan 8.300 nan 0.000 0.587 39 D N -0.367 120.123 120.400 0.151 0.000 2.360 39 D HA 0.041 4.681 4.640 -0.001 0.000 0.210 39 D C 0.738 177.073 176.300 0.057 0.000 1.047 39 D CA 0.049 54.106 54.000 0.095 0.000 0.854 39 D CB 0.271 41.129 40.800 0.096 0.000 0.936 39 D HN -0.005 nan 8.370 nan 0.000 0.514 40 R N 0.996 121.489 120.500 -0.012 0.000 2.623 40 R HA 0.032 4.372 4.340 -0.001 0.000 0.271 40 R C 1.326 177.585 176.300 -0.068 0.000 1.043 40 R CA 0.525 56.591 56.100 -0.055 0.000 1.083 40 R CB 0.549 30.741 30.300 -0.181 0.000 0.974 40 R HN 0.301 nan 8.270 nan 0.000 0.436 41 D N 2.001 122.379 120.400 -0.036 0.000 2.218 41 D HA -0.185 4.455 4.640 -0.001 0.000 0.204 41 D C 0.316 176.583 176.300 -0.055 0.000 0.976 41 D CA 1.146 55.126 54.000 -0.032 0.000 0.853 41 D CB -0.031 40.760 40.800 -0.014 0.000 0.939 41 D HN 0.601 nan 8.370 nan 0.000 0.481 42 D N 0.300 120.649 120.400 -0.085 0.000 2.328 42 D HA -0.001 4.639 4.640 -0.001 0.000 0.226 42 D C 1.613 177.826 176.300 -0.145 0.000 1.066 42 D CA -0.086 53.857 54.000 -0.095 0.000 0.861 42 D CB 0.496 41.244 40.800 -0.086 0.000 0.912 42 D HN 0.277 nan 8.370 nan 0.000 0.521 43 V N -0.167 119.635 119.914 -0.188 0.000 3.058 43 V HA 0.354 4.473 4.120 -0.001 0.000 0.233 43 V C 1.077 177.103 176.094 -0.114 0.000 1.255 43 V CA 0.085 62.236 62.300 -0.249 0.000 1.267 43 V CB -0.550 30.940 31.823 -0.556 0.000 1.049 43 V HN 0.277 nan 8.190 nan 0.000 0.486 44 A N 1.242 124.017 122.820 -0.075 0.000 2.154 44 A HA -0.219 4.101 4.320 -0.001 0.000 0.274 44 A C -0.010 177.595 177.584 0.036 0.000 1.373 44 A CA 0.991 53.023 52.037 -0.009 0.000 0.751 44 A CB -1.744 17.248 19.000 -0.013 0.000 1.149 44 A HN 0.507 nan 8.150 nan 0.000 0.337 45 L N 0.517 121.804 121.223 0.106 0.000 2.495 45 L HA 0.231 4.571 4.340 -0.001 0.000 0.248 45 L C 1.393 178.329 176.870 0.110 0.000 1.229 45 L CA -0.101 54.825 54.840 0.143 0.000 0.942 45 L CB 0.838 43.083 42.059 0.310 0.000 1.242 45 L HN 0.778 nan 8.230 nan 0.000 0.484 46 E N 1.817 122.046 120.200 0.047 0.000 2.049 46 E HA -0.220 4.130 4.350 -0.001 0.000 0.198 46 E C 1.901 178.504 176.600 0.006 0.000 1.007 46 E CA 1.832 58.245 56.400 0.021 0.000 0.809 46 E CB 0.188 29.883 29.700 -0.008 0.000 0.749 46 E HN 0.809 nan 8.360 nan 0.000 0.450 47 G N 0.476 109.262 108.800 -0.023 0.000 2.476 47 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.218 47 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.218 47 G C 1.662 176.506 174.900 -0.093 0.000 1.164 47 G CA 1.234 46.312 45.100 -0.037 0.000 0.768 47 G HN 0.263 nan 8.290 nan 0.000 0.560 48 V N 0.593 120.384 119.914 -0.206 0.000 2.307 48 V HA -0.168 3.951 4.120 -0.001 0.000 0.245 48 V C 3.001 178.838 176.094 -0.430 0.000 1.045 48 V CA 2.196 64.192 62.300 -0.507 0.000 1.024 48 V CB -0.483 30.932 31.823 -0.681 0.000 0.651 48 V HN 0.491 nan 8.190 nan 0.000 0.449 49 S N -1.262 114.363 115.700 -0.125 0.000 2.370 49 S HA -0.299 4.171 4.470 -0.001 0.000 0.226 49 S C 2.087 176.701 174.600 0.022 0.000 1.033 49 S CA 1.992 60.201 58.200 0.016 0.000 1.011 49 S CB -0.530 62.721 63.200 0.085 0.000 0.852 49 S HN 0.785 nan 8.310 nan 0.000 0.457 50 H N -0.998 118.029 119.070 -0.071 0.000 2.293 50 H HA -0.133 4.422 4.556 -0.001 0.000 0.300 50 H C 2.097 177.409 175.328 -0.027 0.000 1.082 50 H CA 1.822 57.840 56.048 -0.050 0.000 1.308 50 H CB -0.492 29.247 29.762 -0.039 0.000 1.375 50 H HN 0.568 nan 8.280 nan 0.000 0.495 51 F N 0.894 120.693 119.950 -0.252 0.000 2.063 51 F HA -0.286 4.240 4.527 -0.001 0.000 0.298 51 F C 2.117 177.779 175.800 -0.230 0.000 1.109 51 F CA 1.927 59.735 58.000 -0.320 0.000 1.212 51 F CB -0.786 37.964 39.000 -0.416 0.000 0.973 51 F HN 0.100 nan 8.300 nan 0.000 0.480 52 F N -0.126 119.878 119.950 0.091 0.000 2.451 52 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 52 F C 2.333 178.055 175.800 -0.132 0.000 1.101 52 F CA 0.312 58.300 58.000 -0.020 0.000 1.436 52 F CB -0.256 38.797 39.000 0.090 0.000 1.074 52 F HN -0.088 nan 8.300 nan 0.000 0.553 53 R N 0.253 120.758 120.500 0.008 0.000 2.127 53 R HA -0.068 4.272 4.340 -0.001 0.000 0.217 53 R C 1.816 178.023 176.300 -0.155 0.000 1.074 53 R CA 0.801 56.871 56.100 -0.049 0.000 0.991 53 R CB -0.217 30.042 30.300 -0.069 0.000 0.895 53 R HN 0.346 nan 8.270 nan 0.000 0.450 54 E N 0.889 120.907 120.200 -0.304 0.000 2.072 54 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 54 E C 1.954 178.341 176.600 -0.355 0.000 0.985 54 E CA 0.925 57.113 56.400 -0.354 0.000 0.801 54 E CB 0.022 29.436 29.700 -0.477 0.000 0.750 54 E HN 0.261 nan 8.360 nan 0.000 0.452 55 L N 0.356 121.283 121.223 -0.494 0.000 2.141 55 L HA -0.111 4.229 4.340 -0.001 0.000 0.209 55 L C 2.509 179.088 176.870 -0.486 0.000 1.094 55 L CA 0.712 55.149 54.840 -0.671 0.000 0.763 55 L CB -0.447 40.860 42.059 -1.253 0.000 0.908 55 L HN 0.144 nan 8.230 nan 0.000 0.437 56 A N -0.290 122.385 122.820 -0.242 0.000 2.015 56 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 56 A C 2.166 179.767 177.584 0.029 0.000 1.163 56 A CA 1.524 53.584 52.037 0.038 0.000 0.646 56 A CB -0.233 18.855 19.000 0.146 0.000 0.806 56 A HN 0.302 nan 8.150 nan 0.000 0.448 57 E N 0.133 120.297 120.200 -0.060 0.000 2.122 57 E HA -0.045 4.304 4.350 -0.001 0.000 0.190 57 E C 1.864 178.412 176.600 -0.088 0.000 0.977 57 E CA 1.104 57.467 56.400 -0.061 0.000 0.820 57 E CB -0.163 29.488 29.700 -0.081 0.000 0.770 57 E HN 0.698 nan 8.360 nan 0.000 0.462 58 E N -0.048 120.076 120.200 -0.126 0.000 2.204 58 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 58 E C 1.535 178.127 176.600 -0.013 0.000 0.989 58 E CA 0.719 57.050 56.400 -0.115 0.000 0.824 58 E CB 0.118 29.717 29.700 -0.167 0.000 0.756 58 E HN -0.013 nan 8.360 nan 0.000 0.477 59 K N 0.579 121.017 120.400 0.064 0.000 2.296 59 K HA -0.019 4.300 4.320 -0.001 0.000 0.200 59 K C 1.862 178.624 176.600 0.269 0.000 1.048 59 K CA 0.469 56.937 56.287 0.301 0.000 0.966 59 K CB -0.103 32.590 32.500 0.322 0.000 0.754 59 K HN 0.046 nan 8.250 nan 0.000 0.466 60 R N 1.344 121.857 120.500 0.023 0.000 2.090 60 R HA -0.051 4.288 4.340 -0.001 0.000 0.228 60 R C 1.684 177.643 176.300 -0.568 0.000 1.110 60 R CA 1.185 57.058 56.100 -0.379 0.000 0.973 60 R CB 0.169 30.361 30.300 -0.180 0.000 0.869 60 R HN 0.217 nan 8.270 nan 0.000 0.440 61 E N -0.797 119.244 120.200 -0.265 0.000 2.051 61 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 61 E C 1.900 178.367 176.600 -0.222 0.000 0.991 61 E CA 1.159 57.415 56.400 -0.239 0.000 0.799 61 E CB -0.239 29.349 29.700 -0.188 0.000 0.748 61 E HN 0.536 nan 8.360 nan 0.000 0.449 62 G N 1.294 110.016 108.800 -0.130 0.000 2.491 62 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.218 62 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.218 62 G C 1.515 176.408 174.900 -0.012 0.000 1.180 62 G CA 1.395 46.437 45.100 -0.097 0.000 0.774 62 G HN 0.448 nan 8.290 nan 0.000 0.562 63 Y N 0.081 120.398 120.300 0.029 0.000 2.509 63 Y HA 0.304 4.854 4.550 -0.000 0.000 0.293 63 Y C 2.179 178.144 175.900 0.108 0.000 1.133 63 Y CA 0.970 59.107 58.100 0.062 0.000 1.283 63 Y CB -0.313 38.258 38.460 0.184 0.000 1.001 63 Y HN 0.318 nan 8.280 nan 0.000 0.555 64 E N 0.586 120.711 120.200 -0.126 0.000 2.112 64 E HA -0.093 4.257 4.350 -0.001 0.000 0.190 64 E C 2.224 178.858 176.600 0.057 0.000 0.979 64 E CA 0.364 56.735 56.400 -0.048 0.000 0.814 64 E CB -0.058 29.516 29.700 -0.210 0.000 0.762 64 E HN 0.447 nan 8.360 nan 0.000 0.460 65 R N 0.531 121.063 120.500 0.054 0.000 2.115 65 R HA -0.069 4.271 4.340 -0.001 0.000 0.230 65 R C 2.168 178.698 176.300 0.383 0.000 1.111 65 R CA 0.594 56.789 56.100 0.158 0.000 0.976 65 R CB 0.022 30.349 30.300 0.046 0.000 0.870 65 R HN 0.179 nan 8.270 nan 0.000 0.445 66 L N 0.404 121.855 121.223 0.381 0.000 2.005 66 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 66 L C 2.353 179.331 176.870 0.179 0.000 1.072 66 L CA 1.139 56.193 54.840 0.356 0.000 0.744 66 L CB -0.389 41.806 42.059 0.225 0.000 0.895 66 L HN 0.257 nan 8.230 nan 0.000 0.433 67 L N -0.201 121.133 121.223 0.184 0.000 2.191 67 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 67 L C 2.613 179.523 176.870 0.067 0.000 1.103 67 L CA 0.879 55.799 54.840 0.134 0.000 0.769 67 L CB -0.396 41.797 42.059 0.223 0.000 0.908 67 L HN 0.219 nan 8.230 nan 0.000 0.438 68 K N 0.475 120.916 120.400 0.069 0.000 1.984 68 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 68 K C 2.109 178.679 176.600 -0.050 0.000 1.046 68 K CA 1.577 57.877 56.287 0.022 0.000 0.934 68 K CB -0.380 32.144 32.500 0.041 0.000 0.717 68 K HN 0.021 nan 8.250 nan 0.000 0.438 69 M N 0.896 120.428 119.600 -0.113 0.000 2.202 69 M HA -0.206 4.274 4.480 -0.001 0.000 0.262 69 M C 1.953 178.102 176.300 -0.253 0.000 1.063 69 M CA 1.889 57.008 55.300 -0.303 0.000 1.097 69 M CB -0.515 31.573 32.600 -0.854 0.000 1.382 69 M HN 0.325 nan 8.290 nan 0.000 0.413 70 Q N 0.915 120.627 119.800 -0.147 0.000 2.096 70 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 70 Q C 1.516 177.412 176.000 -0.173 0.000 0.982 70 Q CA 2.467 58.199 55.803 -0.120 0.000 0.850 70 Q CB -0.295 28.424 28.738 -0.030 0.000 0.901 70 Q HN 0.535 nan 8.270 nan 0.000 0.422 71 N N -0.356 118.271 118.700 -0.121 0.000 2.216 71 N HA -0.081 4.659 4.740 -0.001 0.000 0.183 71 N C 1.406 176.828 175.510 -0.147 0.000 1.017 71 N CA 1.102 54.086 53.050 -0.110 0.000 0.861 71 N CB -0.079 38.373 38.487 -0.058 0.000 0.986 71 N HN 0.381 nan 8.380 nan 0.000 0.428 72 Q N -0.195 119.509 119.800 -0.160 0.000 2.364 72 Q HA 0.005 4.344 4.340 -0.001 0.000 0.209 72 Q C 0.820 176.673 176.000 -0.245 0.000 0.977 72 Q CA 0.749 56.452 55.803 -0.166 0.000 0.885 72 Q CB 0.219 28.875 28.738 -0.136 0.000 0.941 72 Q HN 0.248 nan 8.270 nan 0.000 0.464 73 R N -1.388 118.893 120.500 -0.366 0.000 2.362 73 R HA 0.124 4.463 4.340 -0.001 0.000 0.227 73 R C 1.193 177.230 176.300 -0.439 0.000 0.905 73 R CA 0.704 56.476 56.100 -0.546 0.000 1.067 73 R CB 1.022 30.634 30.300 -1.147 0.000 1.078 73 R HN 0.374 nan 8.270 nan 0.000 0.516 74 G N 0.263 108.897 108.800 -0.276 0.000 2.217 74 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.246 74 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.246 74 G C 0.601 175.443 174.900 -0.098 0.000 0.990 74 G CA 0.040 45.050 45.100 -0.150 0.000 0.627 74 G HN 0.575 nan 8.290 nan 0.000 0.522 75 G N -0.124 108.586 108.800 -0.150 0.000 2.594 75 G HA2 0.488 4.447 3.960 -0.001 0.000 0.243 75 G HA3 0.488 4.447 3.960 -0.001 0.000 0.243 75 G C -0.021 174.879 174.900 -0.000 0.000 1.229 75 G CA -0.233 44.902 45.100 0.058 0.000 0.843 75 G HN 0.365 nan 8.290 nan 0.000 0.578 76 R N -0.027 120.481 120.500 0.013 0.000 2.445 76 R HA 0.564 4.904 4.340 -0.001 0.000 0.308 76 R C 0.196 176.446 176.300 -0.084 0.000 0.961 76 R CA -0.959 55.119 56.100 -0.038 0.000 0.862 76 R CB 1.368 31.648 30.300 -0.034 0.000 1.144 76 R HN 0.635 nan 8.270 nan 0.000 0.447 77 A N 4.018 126.748 122.820 -0.149 0.000 2.401 77 A HA 0.483 4.803 4.320 -0.001 0.000 0.259 77 A C -0.284 177.052 177.584 -0.414 0.000 1.103 77 A CA -0.167 51.680 52.037 -0.317 0.000 0.789 77 A CB 0.270 19.020 19.000 -0.416 0.000 1.035 77 A HN 0.600 nan 8.150 nan 0.000 0.491 78 L N 2.387 123.335 121.223 -0.459 0.000 2.381 78 L HA 0.520 4.859 4.340 -0.001 0.000 0.274 78 L C -1.401 175.233 176.870 -0.393 0.000 0.988 78 L CA -0.396 54.245 54.840 -0.332 0.000 0.824 78 L CB 1.748 43.722 42.059 -0.142 0.000 1.263 78 L HN 0.659 nan 8.230 nan 0.000 0.410 79 F N 1.892 121.844 119.950 0.004 0.000 2.443 79 F HA 0.510 5.037 4.527 -0.001 0.000 0.335 79 F C 0.367 176.162 175.800 -0.008 0.000 1.104 79 F CA -0.665 57.331 58.000 -0.007 0.000 1.013 79 F CB 1.653 40.644 39.000 -0.014 0.000 1.136 79 F HN 0.344 nan 8.300 nan 0.000 0.470 80 Q N 1.048 120.971 119.800 0.206 0.000 2.297 80 Q HA 0.290 4.629 4.340 -0.001 0.000 0.269 80 Q C -0.987 175.058 176.000 0.075 0.000 1.051 80 Q CA -1.015 54.852 55.803 0.107 0.000 0.869 80 Q CB 1.500 30.282 28.738 0.073 0.000 1.346 80 Q HN 0.483 nan 8.270 nan 0.000 0.457 81 D N 1.109 121.538 120.400 0.048 0.000 2.525 81 D HA 0.065 4.704 4.640 -0.001 0.000 0.235 81 D C -0.043 176.275 176.300 0.029 0.000 1.137 81 D CA 0.567 54.585 54.000 0.029 0.000 0.868 81 D CB 0.431 41.250 40.800 0.032 0.000 1.180 81 D HN 0.272 nan 8.370 nan 0.000 0.465 82 I N 2.165 122.741 120.570 0.010 0.000 2.312 82 I HA 0.106 4.276 4.170 -0.001 0.000 0.291 82 I C 1.051 177.234 176.117 0.110 0.000 1.031 82 I CA -0.582 60.734 61.300 0.026 0.000 1.293 82 I CB 0.633 38.595 38.000 -0.062 0.000 1.403 82 I HN -0.034 nan 8.210 nan 0.000 0.484 83 K N 7.022 127.490 120.400 0.114 0.000 2.412 83 K HA 0.086 4.406 4.320 -0.001 0.000 0.281 83 K C 0.286 176.994 176.600 0.180 0.000 1.027 83 K CA -0.367 55.991 56.287 0.117 0.000 0.989 83 K CB 0.761 33.303 32.500 0.069 0.000 0.935 83 K HN 0.577 nan 8.250 nan 0.000 0.475 84 K N 4.112 124.590 120.400 0.129 0.000 2.380 84 K HA 0.129 4.448 4.320 -0.001 0.000 0.267 84 K C -2.435 174.119 176.600 -0.077 0.000 0.990 84 K CA -1.155 55.116 56.287 -0.025 0.000 0.946 84 K CB 0.102 32.576 32.500 -0.043 0.000 0.937 84 K HN 0.182 nan 8.250 nan 0.000 0.491 85 P HA -0.055 nan 4.420 nan 0.000 0.268 85 P C 0.035 177.355 177.300 0.034 0.000 1.208 85 P CA 0.106 63.211 63.100 0.008 0.000 0.777 85 P CB 0.728 32.498 31.700 0.118 0.000 0.875 86 A N 1.820 124.695 122.820 0.092 0.000 1.940 86 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 86 A C 0.860 178.305 177.584 -0.232 0.000 1.176 86 A CA 1.628 53.643 52.037 -0.036 0.000 0.631 86 A CB -0.456 18.548 19.000 0.008 0.000 0.814 86 A HN 0.548 nan 8.150 nan 0.000 0.446 87 E N -1.745 118.144 120.200 -0.518 0.000 2.355 87 E HA 0.393 4.743 4.350 -0.001 0.000 0.261 87 E C -0.729 175.483 176.600 -0.646 0.000 0.943 87 E CA -0.639 55.270 56.400 -0.818 0.000 0.806 87 E CB 0.736 29.530 29.700 -1.509 0.000 1.286 87 E HN 0.137 nan 8.360 nan 0.000 0.424 88 D N 0.017 120.090 120.400 -0.544 0.000 2.473 88 D HA 0.114 4.754 4.640 -0.001 0.000 0.230 88 D C -0.522 175.613 176.300 -0.275 0.000 1.097 88 D CA 0.506 54.349 54.000 -0.261 0.000 0.861 88 D CB 1.106 41.827 40.800 -0.132 0.000 1.114 88 D HN 0.302 nan 8.370 nan 0.000 0.500 89 E N -0.198 119.672 120.200 -0.550 0.000 2.246 89 E HA 0.216 4.566 4.350 -0.001 0.000 0.266 89 E C -0.603 175.424 176.600 -0.954 0.000 0.880 89 E CA -0.570 55.562 56.400 -0.447 0.000 0.762 89 E CB 1.593 31.244 29.700 -0.082 0.000 1.180 89 E HN 0.011 nan 8.360 nan 0.000 0.416 90 W N 2.374 123.015 121.300 -1.099 0.000 3.151 90 W HA 0.301 4.961 4.660 -0.000 0.000 0.424 90 W C 1.197 177.526 176.519 -0.317 0.000 1.012 90 W CA 0.225 57.180 57.345 -0.651 0.000 2.018 90 W CB 0.213 29.361 29.460 -0.519 0.000 1.087 90 W HN 0.966 nan 8.180 nan 0.000 0.740 91 G N 1.452 110.196 108.800 -0.094 0.000 2.582 91 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.288 91 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.288 91 G C 0.517 175.546 174.900 0.214 0.000 1.247 91 G CA 0.150 45.308 45.100 0.097 0.000 0.972 91 G HN 0.206 nan 8.290 nan 0.000 0.557 92 K N -0.840 119.678 120.400 0.195 0.000 2.155 92 K HA 0.491 4.811 4.320 -0.001 0.000 0.237 92 K C 1.987 178.812 176.600 0.375 0.000 1.040 92 K CA 0.067 56.491 56.287 0.228 0.000 0.912 92 K CB 0.267 32.856 32.500 0.147 0.000 1.137 92 K HN 0.463 nan 8.250 nan 0.000 0.498 93 T N 1.830 116.614 114.554 0.383 0.000 2.652 93 T HA -0.104 4.246 4.350 -0.001 0.000 0.267 93 T C -1.167 173.682 174.700 0.247 0.000 1.039 93 T CA 1.531 63.861 62.100 0.383 0.000 1.153 93 T CB -0.778 68.207 68.868 0.196 0.000 0.863 93 T HN 0.440 nan 8.240 nan 0.000 0.428 94 P HA -0.018 nan 4.420 nan 0.000 0.219 94 P C 0.689 178.092 177.300 0.172 0.000 1.146 94 P CA 1.064 64.252 63.100 0.146 0.000 0.808 94 P CB -0.092 31.682 31.700 0.123 0.000 0.779 95 D N -0.875 119.644 120.400 0.197 0.000 2.117 95 D HA -0.127 4.513 4.640 -0.001 0.000 0.197 95 D C 2.017 178.462 176.300 0.242 0.000 0.987 95 D CA 1.521 55.635 54.000 0.189 0.000 0.829 95 D CB -0.583 40.321 40.800 0.172 0.000 0.961 95 D HN 0.055 nan 8.370 nan 0.000 0.460 96 A N 0.071 123.097 122.820 0.343 0.000 1.874 96 A HA -0.055 4.265 4.320 -0.001 0.000 0.214 96 A C 2.010 179.757 177.584 0.272 0.000 1.189 96 A CA 0.990 53.245 52.037 0.364 0.000 0.615 96 A CB -0.501 18.866 19.000 0.611 0.000 0.830 96 A HN 0.122 nan 8.150 nan 0.000 0.443 97 M N 0.194 119.983 119.600 0.315 0.000 2.202 97 M HA -0.125 4.355 4.480 -0.001 0.000 0.262 97 M C 1.759 178.171 176.300 0.186 0.000 1.063 97 M CA 1.662 57.129 55.300 0.278 0.000 1.097 97 M CB -0.457 32.244 32.600 0.168 0.000 1.382 97 M HN 0.374 nan 8.290 nan 0.000 0.413 98 K N -1.049 119.441 120.400 0.150 0.000 2.062 98 K HA 0.011 4.330 4.320 -0.001 0.000 0.205 98 K C 1.931 178.582 176.600 0.085 0.000 1.051 98 K CA 1.209 57.561 56.287 0.107 0.000 0.941 98 K CB -0.293 32.266 32.500 0.098 0.000 0.719 98 K HN 0.413 nan 8.250 nan 0.000 0.440 99 A N 1.353 124.229 122.820 0.093 0.000 1.972 99 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 99 A C 2.269 179.823 177.584 -0.049 0.000 1.169 99 A CA 1.748 53.820 52.037 0.058 0.000 0.635 99 A CB -0.480 18.618 19.000 0.163 0.000 0.810 99 A HN 0.335 nan 8.150 nan 0.000 0.446 100 A N -0.632 122.158 122.820 -0.050 0.000 1.854 100 A HA -0.074 4.246 4.320 -0.001 0.000 0.214 100 A C 2.249 179.865 177.584 0.052 0.000 1.192 100 A CA 1.763 53.773 52.037 -0.045 0.000 0.611 100 A CB -0.545 18.549 19.000 0.156 0.000 0.832 100 A HN 0.548 nan 8.150 nan 0.000 0.442 101 M N -0.278 119.377 119.600 0.093 0.000 2.267 101 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 101 M C 2.082 178.406 176.300 0.039 0.000 1.063 101 M CA 1.519 56.867 55.300 0.078 0.000 1.090 101 M CB -0.168 32.480 32.600 0.079 0.000 1.392 101 M HN 0.443 nan 8.290 nan 0.000 0.422 102 A N -0.001 122.832 122.820 0.021 0.000 1.897 102 A HA -0.121 4.199 4.320 -0.001 0.000 0.215 102 A C 1.944 179.519 177.584 -0.015 0.000 1.181 102 A CA 1.323 53.364 52.037 0.006 0.000 0.620 102 A CB -0.865 18.140 19.000 0.008 0.000 0.821 102 A HN 0.537 nan 8.150 nan 0.000 0.443 103 L N -0.228 120.965 121.223 -0.049 0.000 2.046 103 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 103 L C 2.230 179.070 176.870 -0.049 0.000 1.077 103 L CA 2.065 56.852 54.840 -0.089 0.000 0.747 103 L CB -0.439 41.491 42.059 -0.215 0.000 0.896 103 L HN 0.329 nan 8.230 nan 0.000 0.432 104 E N -0.045 120.157 120.200 0.002 0.000 2.047 104 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 104 E C 2.219 178.830 176.600 0.017 0.000 0.987 104 E CA 1.105 57.521 56.400 0.028 0.000 0.799 104 E CB -0.222 29.520 29.700 0.069 0.000 0.752 104 E HN 0.519 nan 8.360 nan 0.000 0.449 105 K N 0.792 121.202 120.400 0.016 0.000 2.147 105 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 105 K C 2.174 178.778 176.600 0.008 0.000 1.049 105 K CA 0.829 57.125 56.287 0.014 0.000 0.936 105 K CB -0.012 32.496 32.500 0.013 0.000 0.722 105 K HN -0.033 nan 8.250 nan 0.000 0.446 106 K N 1.173 121.571 120.400 -0.004 0.000 2.057 106 K HA -0.104 4.216 4.320 -0.001 0.000 0.206 106 K C 2.010 178.607 176.600 -0.006 0.000 1.050 106 K CA 0.938 57.220 56.287 -0.009 0.000 0.935 106 K CB 0.063 32.549 32.500 -0.024 0.000 0.715 106 K HN 0.074 nan 8.250 nan 0.000 0.439 107 L N 0.796 122.007 121.223 -0.020 0.000 2.044 107 L HA -0.148 4.191 4.340 -0.001 0.000 0.205 107 L C 2.365 179.264 176.870 0.050 0.000 1.075 107 L CA 1.022 55.855 54.840 -0.011 0.000 0.747 107 L CB -0.697 41.294 42.059 -0.113 0.000 0.903 107 L HN 0.259 nan 8.230 nan 0.000 0.435 108 N N 0.112 118.841 118.700 0.048 0.000 2.192 108 N HA -0.274 4.466 4.740 -0.001 0.000 0.188 108 N C 1.828 177.362 175.510 0.039 0.000 1.013 108 N CA 1.507 54.591 53.050 0.056 0.000 0.863 108 N CB -0.002 38.509 38.487 0.041 0.000 0.990 108 N HN 0.214 nan 8.380 nan 0.000 0.430 109 Q N 0.076 119.893 119.800 0.028 0.000 2.020 109 Q HA 0.172 4.512 4.340 -0.001 0.000 0.198 109 Q C 1.946 177.963 176.000 0.029 0.000 0.974 109 Q CA 1.957 57.773 55.803 0.022 0.000 0.829 109 Q CB -0.855 27.892 28.738 0.015 0.000 0.894 109 Q HN 0.369 nan 8.270 nan 0.000 0.433 110 A N 0.260 123.100 122.820 0.035 0.000 2.032 110 A HA -0.161 4.159 4.320 -0.001 0.000 0.221 110 A C 2.076 179.686 177.584 0.043 0.000 1.165 110 A CA 1.472 53.535 52.037 0.042 0.000 0.645 110 A CB -0.746 18.287 19.000 0.056 0.000 0.807 110 A HN 0.454 nan 8.150 nan 0.000 0.453 111 L N -0.917 120.335 121.223 0.049 0.000 2.023 111 L HA -0.107 4.233 4.340 -0.001 0.000 0.205 111 L C 2.480 179.377 176.870 0.046 0.000 1.073 111 L CA 0.949 55.807 54.840 0.030 0.000 0.745 111 L CB -0.600 41.487 42.059 0.046 0.000 0.900 111 L HN 0.350 nan 8.230 nan 0.000 0.435 112 L N -0.260 120.984 121.223 0.035 0.000 2.187 112 L HA -0.234 4.106 4.340 -0.001 0.000 0.213 112 L C 1.981 178.883 176.870 0.054 0.000 1.100 112 L CA 1.035 55.889 54.840 0.024 0.000 0.765 112 L CB -0.664 41.393 42.059 -0.004 0.000 0.904 112 L HN 0.316 nan 8.230 nan 0.000 0.437 113 D N -0.142 120.285 120.400 0.044 0.000 2.149 113 D HA -0.125 4.514 4.640 -0.001 0.000 0.201 113 D C 2.001 178.329 176.300 0.046 0.000 0.972 113 D CA 0.769 54.793 54.000 0.039 0.000 0.835 113 D CB 0.052 40.868 40.800 0.027 0.000 0.966 113 D HN 0.124 nan 8.370 nan 0.000 0.476 114 L N -0.055 121.197 121.223 0.049 0.000 2.240 114 L HA -0.051 4.288 4.340 -0.001 0.000 0.211 114 L C 1.931 178.839 176.870 0.064 0.000 1.106 114 L CA 1.486 56.347 54.840 0.036 0.000 0.793 114 L CB -0.317 41.751 42.059 0.016 0.000 0.927 114 L HN 0.127 nan 8.230 nan 0.000 0.446 115 H N -0.651 118.416 119.070 -0.004 0.000 2.482 115 H HA 0.120 4.676 4.556 -0.001 0.000 0.286 115 H C 1.866 177.197 175.328 0.005 0.000 1.017 115 H CA 1.036 57.087 56.048 0.005 0.000 1.322 115 H CB 0.434 30.200 29.762 0.006 0.000 1.426 115 H HN 0.431 nan 8.280 nan 0.000 0.546 116 A N 1.130 124.061 122.820 0.185 0.000 1.872 116 A HA -0.086 4.234 4.320 -0.001 0.000 0.214 116 A C 2.412 180.022 177.584 0.044 0.000 1.187 116 A CA 1.108 53.217 52.037 0.119 0.000 0.614 116 A CB -0.743 18.302 19.000 0.075 0.000 0.826 116 A HN 0.380 nan 8.150 nan 0.000 0.442 117 L N 0.328 121.563 121.223 0.021 0.000 2.191 117 L HA 0.013 4.353 4.340 -0.001 0.000 0.212 117 L C 2.245 179.092 176.870 -0.037 0.000 1.103 117 L CA 2.057 56.890 54.840 -0.012 0.000 0.769 117 L CB -0.960 41.087 42.059 -0.019 0.000 0.908 117 L HN 0.289 nan 8.230 nan 0.000 0.438 118 G N -1.756 107.010 108.800 -0.056 0.000 2.408 118 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 118 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 118 G C 1.581 176.422 174.900 -0.098 0.000 1.150 118 G CA 0.775 45.815 45.100 -0.100 0.000 0.776 118 G HN 0.456 nan 8.290 nan 0.000 0.542 119 S N 0.735 116.383 115.700 -0.086 0.000 2.406 119 S HA 0.116 4.585 4.470 -0.001 0.000 0.228 119 S C 2.720 177.309 174.600 -0.019 0.000 1.020 119 S CA 0.933 59.107 58.200 -0.043 0.000 0.965 119 S CB -0.162 63.045 63.200 0.011 0.000 0.798 119 S HN 0.559 nan 8.310 nan 0.000 0.488 120 A N 2.015 124.825 122.820 -0.016 0.000 1.873 120 A HA -0.023 4.296 4.320 -0.001 0.000 0.215 120 A C 1.831 179.402 177.584 -0.021 0.000 1.186 120 A CA 0.970 52.999 52.037 -0.013 0.000 0.616 120 A CB -0.228 18.764 19.000 -0.013 0.000 0.823 120 A HN 0.252 nan 8.150 nan 0.000 0.442 121 R N 0.860 121.340 120.500 -0.033 0.000 2.363 121 R HA 0.067 4.407 4.340 -0.001 0.000 0.236 121 R C -0.058 176.226 176.300 -0.027 0.000 0.966 121 R CA 0.776 56.854 56.100 -0.037 0.000 1.100 121 R CB -1.427 28.837 30.300 -0.059 0.000 1.125 121 R HN 0.662 nan 8.270 nan 0.000 0.514 122 T N 0.102 114.643 114.554 -0.021 0.000 2.980 122 T HA -0.204 4.146 4.350 -0.001 0.000 0.455 122 T C -0.210 174.488 174.700 -0.003 0.000 0.775 122 T CA 0.675 62.767 62.100 -0.012 0.000 2.318 122 T CB -1.078 67.788 68.868 -0.004 0.000 1.636 122 T HN 0.195 nan 8.240 nan 0.000 0.543 123 D N 2.316 122.711 120.400 -0.009 0.000 2.441 123 D HA 0.279 4.918 4.640 -0.001 0.000 0.287 123 D C -0.902 175.411 176.300 0.021 0.000 1.198 123 D CA -2.387 51.628 54.000 0.025 0.000 0.894 123 D CB 1.362 42.179 40.800 0.027 0.000 1.070 123 D HN 0.232 nan 8.370 nan 0.000 0.499 124 P HA -0.163 nan 4.420 nan 0.000 0.225 124 P C 1.273 178.616 177.300 0.071 0.000 1.148 124 P CA 0.765 63.882 63.100 0.029 0.000 0.779 124 P CB 0.244 31.967 31.700 0.039 0.000 0.780 125 H N 0.122 119.205 119.070 0.022 0.000 2.333 125 H HA -0.046 4.509 4.556 -0.001 0.000 0.302 125 H C 1.974 177.351 175.328 0.082 0.000 1.075 125 H CA 0.863 56.936 56.048 0.042 0.000 1.348 125 H CB -0.279 29.497 29.762 0.023 0.000 1.393 125 H HN -0.035 nan 8.280 nan 0.000 0.509 126 L N 0.961 122.198 121.223 0.023 0.000 2.017 126 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 126 L C 2.749 179.625 176.870 0.011 0.000 1.073 126 L CA 1.646 56.503 54.840 0.029 0.000 0.745 126 L CB -0.940 41.161 42.059 0.071 0.000 0.894 126 L HN 0.353 nan 8.230 nan 0.000 0.432 127 C N -0.369 118.871 119.300 -0.100 0.000 2.413 127 C HA -0.176 4.283 4.460 -0.001 0.000 0.277 127 C C 2.458 177.451 174.990 0.005 0.000 1.265 127 C CA 1.184 60.062 59.018 -0.234 0.000 1.752 127 C CB -1.227 26.278 27.740 -0.392 0.000 1.998 127 C HN 0.704 nan 8.230 nan 0.000 0.489 128 D N -0.732 119.671 120.400 0.005 0.000 2.194 128 D HA -0.107 4.533 4.640 -0.001 0.000 0.204 128 D C 1.829 178.138 176.300 0.015 0.000 0.964 128 D CA 0.555 54.565 54.000 0.016 0.000 0.846 128 D CB -0.286 40.516 40.800 0.005 0.000 0.962 128 D HN 0.533 nan 8.370 nan 0.000 0.490 129 F N 0.525 120.378 119.950 -0.162 0.000 2.134 129 F HA -0.110 4.417 4.527 -0.001 0.000 0.299 129 F C 1.666 177.526 175.800 0.100 0.000 1.097 129 F CA 1.175 59.121 58.000 -0.090 0.000 1.264 129 F CB 0.098 39.027 39.000 -0.119 0.000 1.001 129 F HN -0.023 nan 8.300 nan 0.000 0.479 130 L N -0.215 121.054 121.223 0.077 0.000 2.131 130 L HA -0.102 4.238 4.340 -0.001 0.000 0.206 130 L C 2.228 179.154 176.870 0.094 0.000 1.087 130 L CA 1.128 56.013 54.840 0.075 0.000 0.767 130 L CB -0.853 41.274 42.059 0.114 0.000 0.917 130 L HN 0.118 nan 8.230 nan 0.000 0.441 131 E N -0.182 120.074 120.200 0.092 0.000 2.204 131 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 131 E C 1.963 178.537 176.600 -0.044 0.000 0.990 131 E CA 1.604 58.030 56.400 0.042 0.000 0.821 131 E CB 0.027 29.769 29.700 0.071 0.000 0.750 131 E HN 0.434 nan 8.360 nan 0.000 0.477 132 T N -0.627 113.841 114.554 -0.144 0.000 2.983 132 T HA -0.005 4.344 4.350 -0.001 0.000 0.250 132 T C 1.204 175.691 174.700 -0.354 0.000 1.037 132 T CA 0.653 62.573 62.100 -0.300 0.000 1.142 132 T CB 0.094 68.674 68.868 -0.480 0.000 0.876 132 T HN 0.194 nan 8.240 nan 0.000 0.455 133 H N -1.183 117.769 119.070 -0.196 0.000 2.755 133 H HA 0.399 4.955 4.556 -0.001 0.000 0.273 133 H C 0.623 175.609 175.328 -0.571 0.000 1.055 133 H CA -0.098 55.701 56.048 -0.415 0.000 1.191 133 H CB 0.448 29.819 29.762 -0.652 0.000 1.536 133 H HN 0.353 nan 8.280 nan 0.000 0.529 134 F N -0.707 119.174 119.950 -0.115 0.000 2.421 134 F HA 0.136 4.663 4.527 0.000 0.000 0.270 134 F C 2.114 177.900 175.800 -0.024 0.000 0.894 134 F CA -0.091 57.871 58.000 -0.063 0.000 1.128 134 F CB 0.015 38.965 39.000 -0.082 0.000 1.011 134 F HN -0.132 nan 8.300 nan 0.000 0.788 135 L N 0.496 121.821 121.223 0.170 0.000 2.081 135 L HA -0.245 4.095 4.340 -0.001 0.000 0.212 135 L C 1.787 178.678 176.870 0.036 0.000 1.080 135 L CA 2.032 56.918 54.840 0.077 0.000 0.754 135 L CB -0.515 41.556 42.059 0.020 0.000 0.893 135 L HN 0.228 nan 8.230 nan 0.000 0.433 136 D N -0.672 119.737 120.400 0.014 0.000 2.213 136 D HA -0.135 4.505 4.640 -0.001 0.000 0.205 136 D C 2.094 178.390 176.300 -0.008 0.000 0.961 136 D CA 0.584 54.581 54.000 -0.006 0.000 0.853 136 D CB 0.267 41.054 40.800 -0.022 0.000 0.967 136 D HN 0.106 nan 8.370 nan 0.000 0.496 137 E N 0.739 120.934 120.200 -0.007 0.000 2.031 137 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 137 E C 2.020 178.624 176.600 0.006 0.000 0.994 137 E CA 0.828 57.216 56.400 -0.021 0.000 0.800 137 E CB -0.242 29.425 29.700 -0.055 0.000 0.752 137 E HN 0.432 nan 8.360 nan 0.000 0.447 138 E N 0.589 120.819 120.200 0.051 0.000 2.110 138 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 138 E C 2.280 178.897 176.600 0.029 0.000 0.988 138 E CA 0.419 56.854 56.400 0.058 0.000 0.804 138 E CB -0.246 29.514 29.700 0.100 0.000 0.745 138 E HN 0.051 nan 8.360 nan 0.000 0.458 139 V N 1.497 121.422 119.914 0.019 0.000 2.427 139 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 139 V C 2.228 178.319 176.094 -0.005 0.000 1.051 139 V CA 1.589 63.892 62.300 0.005 0.000 1.048 139 V CB -0.190 31.632 31.823 -0.002 0.000 0.666 139 V HN 0.212 nan 8.190 nan 0.000 0.456 140 K N -0.733 119.659 120.400 -0.012 0.000 2.103 140 K HA -0.106 4.214 4.320 -0.001 0.000 0.204 140 K C 2.020 178.603 176.600 -0.029 0.000 1.052 140 K CA 1.083 57.356 56.287 -0.023 0.000 0.945 140 K CB -0.277 32.204 32.500 -0.031 0.000 0.722 140 K HN 0.282 nan 8.250 nan 0.000 0.443 141 L N 1.714 122.923 121.223 -0.024 0.000 2.056 141 L HA -0.071 4.269 4.340 -0.001 0.000 0.207 141 L C 1.894 178.764 176.870 0.001 0.000 1.078 141 L CA 1.452 56.277 54.840 -0.025 0.000 0.749 141 L CB -0.318 41.724 42.059 -0.028 0.000 0.901 141 L HN 0.088 nan 8.230 nan 0.000 0.433 142 I N -0.308 120.268 120.570 0.012 0.000 2.361 142 I HA -0.268 3.901 4.170 -0.001 0.000 0.251 142 I C 2.385 178.504 176.117 0.004 0.000 1.133 142 I CA 1.290 62.602 61.300 0.021 0.000 1.413 142 I CB -0.327 37.687 38.000 0.023 0.000 1.073 142 I HN 0.274 nan 8.210 nan 0.000 0.424 143 K N 1.635 122.028 120.400 -0.012 0.000 2.148 143 K HA -0.160 4.160 4.320 -0.001 0.000 0.204 143 K C 1.979 178.549 176.600 -0.050 0.000 1.050 143 K CA 1.507 57.779 56.287 -0.024 0.000 0.942 143 K CB -0.148 32.337 32.500 -0.025 0.000 0.724 143 K HN 0.075 nan 8.250 nan 0.000 0.446 144 K N -0.024 120.333 120.400 -0.070 0.000 2.002 144 K HA -0.049 4.271 4.320 -0.001 0.000 0.209 144 K C 2.054 178.510 176.600 -0.241 0.000 1.048 144 K CA 1.907 58.097 56.287 -0.161 0.000 0.930 144 K CB -0.115 32.311 32.500 -0.123 0.000 0.714 144 K HN 0.189 nan 8.250 nan 0.000 0.438 145 M N -0.390 119.169 119.600 -0.068 0.000 2.279 145 M HA -0.097 4.383 4.480 -0.001 0.000 0.264 145 M C 2.129 178.448 176.300 0.032 0.000 1.062 145 M CA 1.514 56.834 55.300 0.034 0.000 1.099 145 M CB -0.272 32.414 32.600 0.143 0.000 1.394 145 M HN 0.319 nan 8.290 nan 0.000 0.426 146 G N 0.085 108.886 108.800 0.001 0.000 2.394 146 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.215 146 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.215 146 G C 0.979 175.886 174.900 0.011 0.000 1.165 146 G CA 0.719 45.826 45.100 0.012 0.000 0.784 146 G HN 0.298 nan 8.290 nan 0.000 0.535 147 D N -0.145 120.242 120.400 -0.022 0.000 2.144 147 D HA -0.066 4.573 4.640 -0.001 0.000 0.199 147 D C 2.232 178.585 176.300 0.088 0.000 0.984 147 D CA 0.727 54.727 54.000 0.000 0.000 0.834 147 D CB -0.138 40.637 40.800 -0.041 0.000 0.955 147 D HN 0.236 nan 8.370 nan 0.000 0.465 148 H N 0.101 119.166 119.070 -0.009 0.000 2.270 148 H HA 0.012 4.567 4.556 -0.001 0.000 0.299 148 H C 2.341 177.657 175.328 -0.020 0.000 1.077 148 H CA 0.681 56.703 56.048 -0.044 0.000 1.294 148 H CB -0.788 28.912 29.762 -0.104 0.000 1.371 148 H HN 0.135 nan 8.280 nan 0.000 0.491 149 L N -0.241 121.066 121.223 0.141 0.000 2.081 149 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 149 L C 2.443 179.365 176.870 0.086 0.000 1.080 149 L CA 1.760 56.658 54.840 0.096 0.000 0.754 149 L CB -0.676 41.428 42.059 0.076 0.000 0.893 149 L HN 0.284 nan 8.230 nan 0.000 0.433 150 T N -0.744 113.848 114.554 0.064 0.000 2.821 150 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 150 T C 1.714 176.463 174.700 0.082 0.000 1.046 150 T CA 1.142 63.272 62.100 0.051 0.000 1.139 150 T CB -0.137 68.745 68.868 0.024 0.000 0.871 150 T HN 0.365 nan 8.240 nan 0.000 0.454 151 N N 0.816 119.559 118.700 0.072 0.000 2.300 151 N HA 0.113 4.853 4.740 -0.001 0.000 0.179 151 N C 1.887 177.421 175.510 0.040 0.000 1.016 151 N CA 0.597 53.677 53.050 0.050 0.000 0.876 151 N CB -0.067 38.441 38.487 0.036 0.000 0.979 151 N HN 0.345 nan 8.380 nan 0.000 0.432 152 L N 0.555 121.804 121.223 0.044 0.000 2.056 152 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 152 L C 2.564 179.475 176.870 0.068 0.000 1.078 152 L CA 1.028 55.886 54.840 0.030 0.000 0.749 152 L CB -0.651 41.425 42.059 0.028 0.000 0.901 152 L HN 0.329 nan 8.230 nan 0.000 0.433 153 H N 0.934 120.011 119.070 0.012 0.000 2.389 153 H HA -0.175 4.380 4.556 -0.001 0.000 0.299 153 H C 2.270 177.604 175.328 0.010 0.000 1.081 153 H CA 1.444 57.501 56.048 0.015 0.000 1.345 153 H CB 0.170 29.944 29.762 0.019 0.000 1.393 153 H HN 0.209 nan 8.280 nan 0.000 0.520 154 R N 0.691 121.258 120.500 0.111 0.000 2.237 154 R HA -0.010 4.329 4.340 -0.001 0.000 0.219 154 R C 0.929 177.217 176.300 -0.019 0.000 1.080 154 R CA 0.315 56.445 56.100 0.050 0.000 0.995 154 R CB -0.090 30.250 30.300 0.067 0.000 0.875 154 R HN 0.289 nan 8.270 nan 0.000 0.462 155 L N 0.728 121.933 121.223 -0.030 0.000 2.998 155 L HA 0.263 4.602 4.340 -0.001 0.000 0.234 155 L C 0.423 177.258 176.870 -0.059 0.000 1.350 155 L CA -0.086 54.732 54.840 -0.036 0.000 1.202 155 L CB 0.888 42.931 42.059 -0.026 0.000 1.583 155 L HN 0.259 nan 8.230 nan 0.000 0.456 156 G N -0.656 108.089 108.800 -0.091 0.000 5.252 156 G HA2 0.519 4.478 3.960 -0.001 0.000 0.214 156 G HA3 0.519 4.478 3.960 -0.001 0.000 0.214 156 G C -0.058 174.784 174.900 -0.096 0.000 0.817 156 G CA 0.310 45.346 45.100 -0.106 0.000 0.715 156 G HN 0.469 nan 8.290 nan 0.000 0.480 157 G N 0.202 108.967 108.800 -0.058 0.000 2.348 157 G HA2 0.598 4.558 3.960 -0.001 0.000 0.296 157 G HA3 0.598 4.558 3.960 -0.001 0.000 0.296 157 G C -1.632 173.257 174.900 -0.019 0.000 1.258 157 G CA 0.254 45.331 45.100 -0.037 0.000 0.868 157 G HN -0.040 nan 8.290 nan 0.000 0.488 158 P HA 0.009 nan 4.420 nan 0.000 0.215 158 P C 0.759 178.061 177.300 0.003 0.000 1.157 158 P CA 1.160 64.260 63.100 -0.001 0.000 0.863 158 P CB 0.207 31.910 31.700 0.004 0.000 0.787 159 E N 0.137 120.340 120.200 0.006 0.000 2.357 159 E HA 0.156 4.505 4.350 -0.001 0.000 0.194 159 E C 1.464 178.068 176.600 0.006 0.000 1.177 159 E CA 0.017 56.422 56.400 0.010 0.000 0.998 159 E CB -0.791 28.919 29.700 0.016 0.000 1.106 159 E HN 0.241 nan 8.360 nan 0.000 0.470 160 A N 0.707 123.528 122.820 0.000 0.000 2.277 160 A HA 0.009 4.329 4.320 -0.001 0.000 0.208 160 A C 1.285 178.869 177.584 -0.000 0.000 1.202 160 A CA 0.757 52.791 52.037 -0.004 0.000 0.762 160 A CB -0.216 18.779 19.000 -0.008 0.000 0.770 160 A HN 0.251 nan 8.150 nan 0.000 0.487 161 G N -0.198 108.605 108.800 0.005 0.000 2.547 161 G HA2 0.502 4.462 3.960 -0.001 0.000 0.327 161 G HA3 0.502 4.462 3.960 -0.001 0.000 0.327 161 G C 0.316 175.218 174.900 0.004 0.000 1.118 161 G CA -0.532 44.574 45.100 0.010 0.000 1.022 161 G HN 0.223 nan 8.290 nan 0.000 0.464 162 L N 2.528 123.750 121.223 -0.002 0.000 2.539 162 L HA 0.366 4.705 4.340 -0.001 0.000 0.160 162 L C 1.935 178.790 176.870 -0.026 0.000 1.447 162 L CA -0.333 54.499 54.840 -0.012 0.000 3.093 162 L CB -0.402 41.649 42.059 -0.013 0.000 2.998 162 L HN 0.464 nan 8.230 nan 0.000 1.023 163 G N 0.308 109.092 108.800 -0.026 0.000 2.298 163 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.284 163 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.284 163 G C 0.580 175.462 174.900 -0.031 0.000 1.013 163 G CA 0.064 45.139 45.100 -0.041 0.000 1.365 163 G HN 0.510 nan 8.290 nan 0.000 0.415 164 E N 1.368 121.507 120.200 -0.101 0.000 2.006 164 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 164 E C 0.108 176.863 176.600 0.259 0.000 0.993 164 E CA 1.114 57.511 56.400 -0.005 0.000 0.808 164 E CB 0.027 29.613 29.700 -0.189 0.000 0.764 164 E HN 0.646 nan 8.360 nan 0.000 0.449 165 Y N 0.000 120.303 120.300 0.005 0.000 2.660 165 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 165 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 165 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 165 Y HN 0.000 nan 8.280 nan 0.000 0.758