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 1u0x_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.033 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 c N 1.110 119.695 118.600 -0.025 0.000 2.398 2 c HA 0.760 5.330 4.570 0.001 0.000 0.364 2 c C 1.800 175.916 174.090 0.044 0.000 1.219 2 c CA 0.550 56.884 56.329 0.008 0.000 2.312 2 c CB 0.942 43.466 42.510 0.023 0.000 2.428 2 c HN 1.153 nan 8.230 nan 0.000 0.564 3 T N -2.251 112.336 114.554 0.056 0.000 3.041 3 T HA 0.188 4.539 4.350 0.001 0.000 0.276 3 T C 0.011 174.736 174.700 0.041 0.000 0.948 3 T CA -0.084 62.045 62.100 0.048 0.000 0.885 3 T CB 0.090 68.984 68.868 0.043 0.000 1.175 3 T HN 0.510 nan 8.240 nan 0.000 0.529 4 K N 2.961 123.384 120.400 0.038 0.000 2.206 4 K HA 0.466 4.786 4.320 0.001 0.000 0.264 4 K C -0.990 175.535 176.600 -0.126 0.000 0.967 4 K CA -0.619 55.646 56.287 -0.037 0.000 0.844 4 K CB 1.532 34.004 32.500 -0.047 0.000 1.099 4 K HN 0.112 nan 8.250 nan 0.000 0.441 5 N N 1.886 120.527 118.700 -0.098 0.000 2.645 5 N HA 0.151 4.892 4.740 0.001 0.000 0.233 5 N C -0.974 174.442 175.510 -0.157 0.000 1.058 5 N CA -0.279 52.705 53.050 -0.111 0.000 0.942 5 N CB 0.413 38.870 38.487 -0.049 0.000 1.210 5 N HN 0.588 nan 8.380 nan 0.000 0.512 6 A N 3.954 126.594 122.820 -0.301 0.000 2.477 6 A HA 0.289 4.610 4.320 0.001 0.000 0.246 6 A C 0.245 177.755 177.584 -0.123 0.000 1.078 6 A CA -0.245 51.648 52.037 -0.239 0.000 0.770 6 A CB 0.054 18.824 19.000 -0.384 0.000 1.011 6 A HN 0.600 nan 8.150 nan 0.000 0.494 7 I N 2.189 122.718 120.570 -0.068 0.000 2.342 7 I HA 0.321 4.492 4.170 0.001 0.000 0.291 7 I C 1.068 177.150 176.117 -0.059 0.000 1.010 7 I CA -0.233 61.036 61.300 -0.053 0.000 1.308 7 I CB 0.408 38.392 38.000 -0.026 0.000 1.400 7 I HN 0.737 nan 8.210 nan 0.000 0.488 8 A N 6.381 129.151 122.820 -0.083 0.000 2.425 8 A HA 0.091 4.412 4.320 0.001 0.000 0.242 8 A C 0.539 178.093 177.584 -0.051 0.000 1.077 8 A CA -0.266 51.699 52.037 -0.121 0.000 0.781 8 A CB 0.110 19.016 19.000 -0.156 0.000 1.020 8 A HN 0.791 nan 8.150 nan 0.000 0.494 9 Q N 0.954 120.725 119.800 -0.049 0.000 2.286 9 Q HA 0.061 4.401 4.340 0.001 0.000 0.290 9 Q C -0.354 175.707 176.000 0.101 0.000 1.049 9 Q CA 0.370 56.209 55.803 0.060 0.000 0.923 9 Q CB 0.217 29.021 28.738 0.110 0.000 1.183 9 Q HN 0.715 nan 8.270 nan 0.000 0.383 10 T N 3.457 118.066 114.554 0.092 0.000 2.902 10 T HA 0.241 4.592 4.350 0.001 0.000 0.301 10 T C 0.855 175.625 174.700 0.117 0.000 1.012 10 T CA 0.780 62.934 62.100 0.089 0.000 1.151 10 T CB 0.390 69.299 68.868 0.067 0.000 0.946 10 T HN 0.941 nan 8.240 nan 0.000 0.542 11 G N 3.038 111.910 108.800 0.120 0.000 2.160 11 G HA2 -0.261 3.700 3.960 0.001 0.000 0.251 11 G HA3 -0.261 3.700 3.960 0.001 0.000 0.251 11 G C 0.074 175.064 174.900 0.148 0.000 1.008 11 G CA -0.218 44.950 45.100 0.114 0.000 0.724 11 G HN 0.788 nan 8.290 nan 0.000 0.514 12 F N 1.375 121.354 119.950 0.048 0.000 2.623 12 F HA 0.331 4.859 4.527 0.002 0.000 0.383 12 F C 0.487 176.342 175.800 0.093 0.000 1.077 12 F CA -0.689 57.344 58.000 0.055 0.000 1.268 12 F CB 0.570 39.603 39.000 0.054 0.000 1.053 12 F HN 0.121 nan 8.300 nan 0.000 0.571 13 N N 6.366 124.730 118.700 -0.559 0.000 2.645 13 N HA 0.053 4.793 4.740 0.001 0.000 0.233 13 N C 0.810 175.861 175.510 -0.765 0.000 1.058 13 N CA -0.210 52.564 53.050 -0.460 0.000 0.942 13 N CB 0.644 39.023 38.487 -0.180 0.000 1.210 13 N HN 0.841 nan 8.380 nan 0.000 0.512 14 K N 1.938 121.964 120.400 -0.622 0.000 2.057 14 K HA -0.093 4.228 4.320 0.001 0.000 0.206 14 K C 0.266 176.954 176.600 0.146 0.000 1.050 14 K CA 1.114 57.282 56.287 -0.200 0.000 0.935 14 K CB 0.134 32.763 32.500 0.214 0.000 0.715 14 K HN 0.133 nan 8.250 nan 0.000 0.439 15 D N 1.243 121.679 120.400 0.060 0.000 2.178 15 D HA -0.067 4.573 4.640 0.001 0.000 0.202 15 D C 1.719 178.073 176.300 0.089 0.000 0.974 15 D CA 1.086 55.146 54.000 0.100 0.000 0.841 15 D CB 0.055 40.883 40.800 0.047 0.000 0.953 15 D HN 0.315 nan 8.370 nan 0.000 0.478 16 K N -0.550 119.873 120.400 0.039 0.000 2.057 16 K HA -0.137 4.184 4.320 0.001 0.000 0.206 16 K C 2.112 178.775 176.600 0.104 0.000 1.050 16 K CA 0.634 56.947 56.287 0.045 0.000 0.935 16 K CB -0.188 32.328 32.500 0.026 0.000 0.715 16 K HN 0.187 nan 8.250 nan 0.000 0.439 17 Y N 0.436 120.761 120.300 0.041 0.000 2.163 17 Y HA -0.126 4.425 4.550 0.002 0.000 0.288 17 Y C 0.675 176.598 175.900 0.039 0.000 1.136 17 Y CA 1.300 59.477 58.100 0.128 0.000 1.147 17 Y CB 0.095 38.608 38.460 0.088 0.000 0.987 17 Y HN -0.140 nan 8.280 nan 0.000 0.509 18 F N 2.094 122.220 119.950 0.293 0.000 2.660 18 F HA 0.156 4.683 4.527 0.001 0.000 0.342 18 F C 0.778 176.607 175.800 0.047 0.000 1.195 18 F CA -0.427 57.669 58.000 0.160 0.000 1.300 18 F CB -0.589 38.515 39.000 0.173 0.000 1.616 18 F HN 0.232 nan 8.300 nan 0.000 0.592 19 N N -0.085 118.665 118.700 0.083 0.000 2.230 19 N HA 0.158 4.899 4.740 0.001 0.000 0.202 19 N C 1.460 176.958 175.510 -0.020 0.000 1.119 19 N CA 0.560 53.620 53.050 0.017 0.000 0.851 19 N CB 0.408 38.870 38.487 -0.042 0.000 0.990 19 N HN 0.455 nan 8.380 nan 0.000 0.497 20 G N -0.316 108.480 108.800 -0.008 0.000 2.176 20 G HA2 -0.288 3.672 3.960 0.001 0.000 0.253 20 G HA3 -0.288 3.672 3.960 0.001 0.000 0.253 20 G C -0.304 174.538 174.900 -0.097 0.000 0.979 20 G CA 0.367 45.450 45.100 -0.029 0.000 0.641 20 G HN 0.618 nan 8.290 nan 0.000 0.530 21 D N -0.509 119.780 120.400 -0.186 0.000 2.466 21 D HA 0.598 5.239 4.640 0.001 0.000 0.262 21 D C 0.631 176.711 176.300 -0.367 0.000 1.177 21 D CA -0.345 53.487 54.000 -0.280 0.000 1.035 21 D CB 1.481 42.070 40.800 -0.352 0.000 1.105 21 D HN 0.199 nan 8.370 nan 0.000 0.551 22 V N 1.300 120.951 119.914 -0.438 0.000 2.481 22 V HA 0.361 4.481 4.120 0.001 0.000 0.286 22 V C -0.594 175.076 176.094 -0.707 0.000 1.042 22 V CA -0.471 61.528 62.300 -0.503 0.000 0.928 22 V CB 1.113 32.626 31.823 -0.516 0.000 0.986 22 V HN 0.460 nan 8.190 nan 0.000 0.462 23 W N 3.060 124.062 121.300 -0.497 0.000 2.632 23 W HA 0.645 5.306 4.660 0.002 0.000 0.328 23 W C -0.929 175.274 176.519 -0.526 0.000 1.044 23 W CA -0.540 56.563 57.345 -0.402 0.000 1.225 23 W CB 1.420 30.759 29.460 -0.202 0.000 1.396 23 W HN 0.441 nan 8.180 nan 0.000 0.499 24 Y N 1.627 122.007 120.300 0.134 0.000 2.360 24 Y HA 0.460 5.011 4.550 0.001 0.000 0.337 24 Y C 0.291 176.268 175.900 0.128 0.000 1.039 24 Y CA -1.273 56.816 58.100 -0.017 0.000 1.109 24 Y CB 0.865 39.217 38.460 -0.180 0.000 1.201 24 Y HN -0.034 nan 8.280 nan 0.000 0.458 25 V N 3.099 123.180 119.914 0.279 0.000 2.439 25 V HA 0.044 4.165 4.120 0.001 0.000 0.271 25 V C 0.857 177.144 176.094 0.322 0.000 1.040 25 V CA 0.554 63.022 62.300 0.280 0.000 1.002 25 V CB 0.621 32.582 31.823 0.229 0.000 1.000 25 V HN 1.085 nan 8.190 nan 0.000 0.477 26 T N 0.358 115.099 114.554 0.311 0.000 3.023 26 T HA 0.216 4.567 4.350 0.001 0.000 0.249 26 T C 0.180 175.061 174.700 0.302 0.000 1.050 26 T CA 0.112 62.385 62.100 0.288 0.000 1.088 26 T CB 0.183 69.199 68.868 0.247 0.000 0.946 26 T HN 0.633 nan 8.240 nan 0.000 0.480 27 D N -0.044 120.569 120.400 0.356 0.000 2.736 27 D HA 0.559 5.199 4.640 0.001 0.000 0.223 27 D C -1.617 174.980 176.300 0.494 0.000 1.231 27 D CA -0.843 53.360 54.000 0.339 0.000 0.818 27 D CB 1.697 42.703 40.800 0.344 0.000 1.587 27 D HN 0.472 nan 8.370 nan 0.000 0.463 28 Y N -0.180 120.286 120.300 0.277 0.000 2.597 28 Y HA 0.816 5.367 4.550 0.001 0.000 0.340 28 Y C -2.057 173.665 175.900 -0.298 0.000 1.097 28 Y CA -1.507 56.645 58.100 0.086 0.000 1.037 28 Y CB 1.244 39.716 38.460 0.021 0.000 1.305 28 Y HN 0.371 nan 8.280 nan 0.000 0.463 29 L N 3.033 124.037 121.223 -0.364 0.000 2.491 29 L HA 0.477 4.817 4.340 0.001 0.000 0.267 29 L C -1.679 175.115 176.870 -0.128 0.000 0.971 29 L CA -0.258 54.264 54.840 -0.530 0.000 0.857 29 L CB 1.410 42.713 42.059 -1.261 0.000 1.226 29 L HN 0.853 nan 8.230 nan 0.000 0.408 30 D N 3.952 124.329 120.400 -0.039 0.000 2.198 30 D HA 0.278 4.918 4.640 0.001 0.000 0.245 30 D C 0.915 177.193 176.300 -0.037 0.000 1.079 30 D CA -0.223 53.752 54.000 -0.041 0.000 0.854 30 D CB 1.773 42.545 40.800 -0.048 0.000 1.148 30 D HN 0.647 nan 8.370 nan 0.000 0.456 31 L N 2.202 123.417 121.223 -0.014 0.000 2.478 31 L HA 0.052 4.393 4.340 0.001 0.000 0.223 31 L C 0.793 177.655 176.870 -0.014 0.000 1.140 31 L CA 0.690 55.536 54.840 0.009 0.000 0.842 31 L CB 0.068 42.163 42.059 0.061 0.000 0.953 31 L HN 0.329 nan 8.230 nan 0.000 0.452 32 E N 0.706 120.885 120.200 -0.035 0.000 2.561 32 E HA 0.114 4.465 4.350 0.001 0.000 0.225 32 E C -1.556 175.019 176.600 -0.041 0.000 1.035 32 E CA -1.669 54.708 56.400 -0.038 0.000 0.904 32 E CB 0.875 30.545 29.700 -0.050 0.000 1.291 32 E HN 0.071 nan 8.360 nan 0.000 0.444 33 P HA -0.175 nan 4.420 nan 0.000 0.221 33 P C 0.274 177.559 177.300 -0.024 0.000 1.145 33 P CA 1.148 64.230 63.100 -0.029 0.000 0.795 33 P CB 0.383 32.064 31.700 -0.031 0.000 0.775 34 D N -0.584 119.799 120.400 -0.029 0.000 2.325 34 D HA -0.014 4.627 4.640 0.001 0.000 0.225 34 D C 0.613 176.887 176.300 -0.043 0.000 1.096 34 D CA 0.179 54.162 54.000 -0.029 0.000 0.844 34 D CB 0.061 40.847 40.800 -0.023 0.000 0.925 34 D HN 0.087 nan 8.370 nan 0.000 0.513 35 D N 0.189 120.554 120.400 -0.058 0.000 2.234 35 D HA -0.055 4.585 4.640 0.001 0.000 0.205 35 D C 1.031 177.265 176.300 -0.109 0.000 0.962 35 D CA 0.586 54.537 54.000 -0.082 0.000 0.855 35 D CB 0.623 41.365 40.800 -0.098 0.000 0.951 35 D HN 0.154 nan 8.370 nan 0.000 0.500 36 V N -2.565 117.283 119.914 -0.110 0.000 2.914 36 V HA 0.650 4.771 4.120 0.001 0.000 0.314 36 V C -2.759 173.285 176.094 -0.083 0.000 1.084 36 V CA -2.255 59.941 62.300 -0.174 0.000 0.963 36 V CB 1.900 33.538 31.823 -0.308 0.000 1.025 36 V HN -0.296 nan 8.190 nan 0.000 0.432 37 P HA 0.301 nan 4.420 nan 0.000 0.271 37 P C 0.200 177.578 177.300 0.131 0.000 1.233 37 P CA -0.330 62.799 63.100 0.049 0.000 0.789 37 P CB 0.453 32.234 31.700 0.136 0.000 0.951 38 K N 0.574 121.050 120.400 0.126 0.000 2.418 38 K HA 0.047 4.368 4.320 0.001 0.000 0.195 38 K C 0.298 177.012 176.600 0.191 0.000 1.035 38 K CA 0.710 57.082 56.287 0.143 0.000 1.003 38 K CB 0.109 32.645 32.500 0.061 0.000 0.793 38 K HN 0.447 nan 8.250 nan 0.000 0.494 39 R N -0.376 120.244 120.500 0.200 0.000 2.476 39 R HA 0.427 4.768 4.340 0.001 0.000 0.305 39 R C -1.242 175.213 176.300 0.260 0.000 0.965 39 R CA -0.549 55.669 56.100 0.197 0.000 0.867 39 R CB 1.449 31.803 30.300 0.090 0.000 1.176 39 R HN -0.085 nan 8.270 nan 0.000 0.447 40 Y N 0.389 120.737 120.300 0.080 0.000 2.689 40 Y HA 0.544 5.095 4.550 0.002 0.000 0.333 40 Y C -1.166 174.751 175.900 0.029 0.000 1.208 40 Y CA -0.565 57.522 58.100 -0.022 0.000 1.055 40 Y CB 1.867 40.227 38.460 -0.167 0.000 1.304 40 Y HN 0.640 nan 8.280 nan 0.000 0.455 41 c N 1.794 120.247 118.600 -0.245 0.000 3.090 41 c HA 1.019 5.589 4.570 0.001 0.000 0.305 41 c C -0.949 173.139 174.090 -0.004 0.000 1.292 41 c CA -0.640 55.705 56.329 0.026 0.000 1.482 41 c CB 1.260 43.793 42.510 0.038 0.000 1.897 41 c HN 0.913 nan 8.230 nan 0.000 0.469 42 A N 0.709 123.652 122.820 0.205 0.000 2.594 42 A HA 0.984 5.305 4.320 0.001 0.000 0.296 42 A C -1.223 176.501 177.584 0.233 0.000 1.056 42 A CA 0.288 52.363 52.037 0.062 0.000 0.693 42 A CB 1.006 19.907 19.000 -0.165 0.000 1.278 42 A HN 2.319 nan 8.150 nan 0.000 0.408 43 A N 0.479 123.402 122.820 0.171 0.000 2.610 43 A HA 0.933 5.253 4.320 0.001 0.000 0.291 43 A C -1.237 176.373 177.584 0.042 0.000 1.086 43 A CA 0.029 52.112 52.037 0.076 0.000 0.677 43 A CB 1.049 20.045 19.000 -0.006 0.000 1.278 43 A HN 2.439 nan 8.150 nan 0.000 0.414 44 L N -1.910 119.307 121.223 -0.009 0.000 2.469 44 L HA 1.030 5.371 4.340 0.001 0.000 0.256 44 L C -0.403 176.467 176.870 0.000 0.000 1.006 44 L CA -0.856 54.008 54.840 0.040 0.000 0.832 44 L CB 1.882 43.989 42.059 0.080 0.000 1.421 44 L HN 1.378 nan 8.230 nan 0.000 0.410 45 A N 1.349 124.185 122.820 0.025 0.000 2.320 45 A HA 0.996 5.317 4.320 0.001 0.000 0.334 45 A C -0.424 177.197 177.584 0.062 0.000 1.147 45 A CA -0.101 51.934 52.037 -0.003 0.000 0.820 45 A CB 1.532 20.522 19.000 -0.016 0.000 1.218 45 A HN 1.478 nan 8.150 nan 0.000 0.482 46 A N 0.605 123.457 122.820 0.055 0.000 2.408 46 A HA 0.878 5.199 4.320 0.001 0.000 0.295 46 A C -0.152 177.564 177.584 0.220 0.000 1.040 46 A CA 0.137 52.272 52.037 0.164 0.000 0.707 46 A CB 1.302 20.328 19.000 0.044 0.000 1.235 46 A HN 2.407 nan 8.150 nan 0.000 0.418 47 G N -0.111 108.888 108.800 0.331 0.000 2.523 47 G HA2 0.560 4.521 3.960 0.001 0.000 0.291 47 G HA3 0.560 4.521 3.960 0.001 0.000 0.291 47 G C -1.036 173.945 174.900 0.135 0.000 1.450 47 G CA -0.355 44.881 45.100 0.227 0.000 0.790 47 G HN 0.723 nan 8.290 nan 0.000 0.496 48 T N 0.674 115.273 114.554 0.076 0.000 2.767 48 T HA 0.657 5.008 4.350 0.001 0.000 0.288 48 T C 0.129 174.838 174.700 0.016 0.000 0.963 48 T CA 0.350 62.457 62.100 0.012 0.000 1.019 48 T CB 1.318 70.186 68.868 -0.000 0.000 0.923 48 T HN 1.251 nan 8.240 nan 0.000 0.468 49 A N 2.458 125.282 122.820 0.006 0.000 2.311 49 A HA 0.625 4.946 4.320 0.001 0.000 0.306 49 A C 0.644 178.229 177.584 0.001 0.000 1.189 49 A CA -0.782 51.259 52.037 0.008 0.000 0.791 49 A CB 0.489 19.496 19.000 0.013 0.000 1.172 49 A HN 0.854 nan 8.150 nan 0.000 0.481 50 S N 1.375 117.075 115.700 0.001 0.000 3.559 50 S HA -0.132 4.339 4.470 0.001 0.000 0.369 50 S C 1.461 176.058 174.600 -0.004 0.000 0.987 50 S CA 1.825 60.025 58.200 -0.001 0.000 1.187 50 S CB -1.508 61.692 63.200 0.000 0.000 0.914 50 S HN 2.769 nan 8.310 nan 0.000 0.480 51 G N -0.656 108.140 108.800 -0.006 0.000 2.179 51 G HA2 -0.305 3.655 3.960 0.001 0.000 0.260 51 G HA3 -0.305 3.655 3.960 0.001 0.000 0.260 51 G C -0.165 174.723 174.900 -0.021 0.000 0.977 51 G CA 0.594 45.688 45.100 -0.011 0.000 0.641 51 G HN 0.559 nan 8.290 nan 0.000 0.533 52 K N 0.035 120.421 120.400 -0.022 0.000 2.206 52 K HA 0.626 4.946 4.320 0.001 0.000 0.264 52 K C -0.271 176.294 176.600 -0.057 0.000 0.967 52 K CA -1.165 55.102 56.287 -0.033 0.000 0.844 52 K CB 2.261 34.750 32.500 -0.018 0.000 1.099 52 K HN 0.191 nan 8.250 nan 0.000 0.441 53 L N 3.582 124.743 121.223 -0.104 0.000 2.361 53 L HA 0.172 4.512 4.340 0.001 0.000 0.278 53 L C -0.434 176.358 176.870 -0.131 0.000 1.113 53 L CA 0.696 55.415 54.840 -0.201 0.000 0.849 53 L CB 0.151 42.002 42.059 -0.347 0.000 1.155 53 L HN 0.322 nan 8.230 nan 0.000 0.452 54 K N 4.655 125.019 120.400 -0.059 0.000 2.435 54 K HA 0.581 4.902 4.320 0.001 0.000 0.251 54 K C -1.091 175.574 176.600 0.108 0.000 0.954 54 K CA -0.697 55.606 56.287 0.027 0.000 0.820 54 K CB 2.222 34.749 32.500 0.045 0.000 1.292 54 K HN 0.555 nan 8.250 nan 0.000 0.436 55 E N 0.320 120.588 120.200 0.114 0.000 2.343 55 E HA 0.638 4.989 4.350 0.001 0.000 0.270 55 E C -1.285 175.404 176.600 0.149 0.000 0.895 55 E CA -1.078 55.402 56.400 0.134 0.000 0.767 55 E CB 2.446 32.208 29.700 0.102 0.000 1.248 55 E HN 0.607 nan 8.360 nan 0.000 0.440 56 A N 3.011 125.915 122.820 0.141 0.000 2.318 56 A HA 0.667 4.988 4.320 0.001 0.000 0.317 56 A C -0.961 176.735 177.584 0.186 0.000 1.159 56 A CA -0.564 51.576 52.037 0.173 0.000 0.799 56 A CB 0.423 19.512 19.000 0.149 0.000 1.194 56 A HN 0.493 nan 8.150 nan 0.000 0.479 57 L N 1.543 122.907 121.223 0.234 0.000 2.333 57 L HA 0.643 4.984 4.340 0.001 0.000 0.269 57 L C -0.903 176.112 176.870 0.241 0.000 1.010 57 L CA -0.903 54.052 54.840 0.192 0.000 0.818 57 L CB 1.860 44.018 42.059 0.164 0.000 1.306 57 L HN 0.770 nan 8.230 nan 0.000 0.430 58 Y N 0.802 121.058 120.300 -0.075 0.000 2.386 58 Y HA 0.525 5.076 4.550 0.001 0.000 0.334 58 Y C -1.227 174.468 175.900 -0.341 0.000 1.002 58 Y CA -0.646 57.262 58.100 -0.321 0.000 1.068 58 Y CB 1.294 39.559 38.460 -0.325 0.000 1.203 58 Y HN 0.531 nan 8.280 nan 0.000 0.443 59 H N 4.920 123.305 119.070 -1.142 0.000 2.572 59 H HA 0.515 5.071 4.556 0.001 0.000 0.359 59 H C -1.934 172.584 175.328 -1.350 0.000 1.134 59 H CA -0.769 54.616 56.048 -1.104 0.000 1.187 59 H CB 1.860 30.825 29.762 -1.329 0.000 1.597 59 H HN 0.626 nan 8.280 nan 0.000 0.524 60 Y N 1.734 121.334 120.300 -1.167 0.000 2.362 60 Y HA 0.191 4.742 4.550 0.001 0.000 0.326 60 Y C -1.515 173.773 175.900 -1.020 0.000 1.083 60 Y CA -0.955 56.595 58.100 -0.917 0.000 1.073 60 Y CB 1.479 39.518 38.460 -0.701 0.000 1.211 60 Y HN 0.640 nan 8.280 nan 0.000 0.433 61 D N 8.539 128.236 120.400 -1.171 0.000 2.339 61 D HA 0.246 4.887 4.640 0.001 0.000 0.241 61 D C -1.937 173.778 176.300 -0.975 0.000 1.183 61 D CA -2.227 51.225 54.000 -0.913 0.000 0.859 61 D CB 2.019 42.579 40.800 -0.400 0.000 1.067 61 D HN 0.378 nan 8.370 nan 0.000 0.484 62 P HA -0.059 nan 4.420 nan 0.000 0.233 62 P C 0.760 177.923 177.300 -0.229 0.000 1.167 62 P CA 0.687 63.558 63.100 -0.381 0.000 0.770 62 P CB 0.691 32.345 31.700 -0.076 0.000 0.837 63 K N -0.250 120.026 120.400 -0.208 0.000 2.141 63 K HA 0.015 4.336 4.320 0.001 0.000 0.202 63 K C 2.168 178.692 176.600 -0.127 0.000 1.045 63 K CA 1.858 58.076 56.287 -0.116 0.000 0.971 63 K CB -0.578 31.882 32.500 -0.067 0.000 0.795 63 K HN 0.192 nan 8.250 nan 0.000 0.459 64 T N -1.394 113.059 114.554 -0.167 0.000 3.067 64 T HA -0.008 4.343 4.350 0.001 0.000 0.257 64 T C 0.754 175.365 174.700 -0.148 0.000 1.105 64 T CA 0.195 62.221 62.100 -0.123 0.000 1.104 64 T CB 0.023 68.837 68.868 -0.090 0.000 0.925 64 T HN 0.243 nan 8.240 nan 0.000 0.498 65 Q N 0.197 119.813 119.800 -0.307 0.000 2.424 65 Q HA -0.178 4.163 4.340 0.001 0.000 0.234 65 Q C -0.529 175.353 176.000 -0.197 0.000 0.748 65 Q CA 0.850 56.468 55.803 -0.307 0.000 1.286 65 Q CB -2.250 26.491 28.738 0.004 0.000 1.494 65 Q HN 0.684 nan 8.270 nan 0.000 0.683 66 D N 0.601 120.880 120.400 -0.203 0.000 2.458 66 D HA 0.229 4.870 4.640 0.001 0.000 0.243 66 D C -0.471 175.801 176.300 -0.048 0.000 1.146 66 D CA 1.241 55.216 54.000 -0.042 0.000 0.877 66 D CB 0.800 41.618 40.800 0.030 0.000 1.176 66 D HN 0.087 nan 8.370 nan 0.000 0.461 67 T N 3.132 117.759 114.554 0.121 0.000 3.041 67 T HA 0.586 4.936 4.350 0.001 0.000 0.321 67 T C -1.660 173.148 174.700 0.181 0.000 1.184 67 T CA -0.718 61.405 62.100 0.039 0.000 1.050 67 T CB 0.067 69.054 68.868 0.199 0.000 1.159 67 T HN 0.297 nan 8.240 nan 0.000 0.469 68 F N 2.118 122.030 119.950 -0.063 0.000 2.619 68 F HA 0.800 5.327 4.527 0.001 0.000 0.308 68 F C -1.960 173.843 175.800 0.005 0.000 1.097 68 F CA -1.508 56.511 58.000 0.031 0.000 0.953 68 F CB 0.766 39.767 39.000 0.002 0.000 1.287 68 F HN 0.445 nan 8.300 nan 0.000 0.446 69 Y N 0.373 120.861 120.300 0.314 0.000 2.487 69 Y HA 0.643 5.194 4.550 0.001 0.000 0.337 69 Y C -0.755 175.315 175.900 0.282 0.000 1.076 69 Y CA -0.488 57.780 58.100 0.280 0.000 1.115 69 Y CB 2.082 40.686 38.460 0.239 0.000 1.235 69 Y HN 0.662 nan 8.280 nan 0.000 0.468 70 D N 0.017 120.672 120.400 0.426 0.000 2.645 70 D HA 0.622 5.262 4.640 0.001 0.000 0.228 70 D C -1.568 174.914 176.300 0.304 0.000 1.148 70 D CA -0.507 53.700 54.000 0.346 0.000 0.860 70 D CB 2.466 43.449 40.800 0.305 0.000 1.548 70 D HN 0.128 nan 8.370 nan 0.000 0.460 71 V N 1.281 121.360 119.914 0.274 0.000 2.495 71 V HA 0.654 4.774 4.120 0.001 0.000 0.298 71 V C -0.581 175.660 176.094 0.246 0.000 1.031 71 V CA -0.456 61.976 62.300 0.220 0.000 0.871 71 V CB 1.778 33.695 31.823 0.157 0.000 0.988 71 V HN 0.581 nan 8.190 nan 0.000 0.432 72 S N 3.447 119.281 115.700 0.223 0.000 2.521 72 S HA 0.543 5.013 4.470 0.001 0.000 0.295 72 S C -0.771 173.891 174.600 0.103 0.000 1.098 72 S CA -0.814 57.515 58.200 0.215 0.000 0.999 72 S CB 1.651 65.033 63.200 0.303 0.000 1.034 72 S HN 0.780 nan 8.310 nan 0.000 0.483 73 E N 1.814 122.049 120.200 0.059 0.000 2.133 73 E HA 0.415 4.766 4.350 0.001 0.000 0.274 73 E C -1.287 175.299 176.600 -0.023 0.000 0.930 73 E CA -0.709 55.697 56.400 0.010 0.000 0.770 73 E CB 1.074 30.778 29.700 0.008 0.000 1.104 73 E HN 0.211 nan 8.360 nan 0.000 0.403 74 L N 3.375 124.564 121.223 -0.056 0.000 2.295 74 L HA 0.211 4.551 4.340 0.001 0.000 0.285 74 L C -0.061 176.810 176.870 0.003 0.000 1.035 74 L CA -0.420 54.387 54.840 -0.054 0.000 0.806 74 L CB 1.173 43.132 42.059 -0.167 0.000 1.214 74 L HN 0.381 nan 8.230 nan 0.000 0.426 75 Q N 2.115 121.954 119.800 0.064 0.000 2.235 75 Q HA 0.509 4.850 4.340 0.001 0.000 0.256 75 Q C -0.811 175.297 176.000 0.179 0.000 0.951 75 Q CA -0.779 55.071 55.803 0.079 0.000 0.890 75 Q CB 2.492 31.241 28.738 0.020 0.000 1.279 75 Q HN 0.302 nan 8.270 nan 0.000 0.444 76 V N 3.232 123.231 119.914 0.143 0.000 2.461 76 V HA 0.050 4.171 4.120 0.001 0.000 0.275 76 V C 1.037 177.119 176.094 -0.020 0.000 1.047 76 V CA -0.066 62.291 62.300 0.094 0.000 0.955 76 V CB 0.958 32.838 31.823 0.095 0.000 0.988 76 V HN 0.689 nan 8.190 nan 0.000 0.471 77 E N 2.524 122.660 120.200 -0.108 0.000 2.201 77 E HA 0.142 4.493 4.350 0.001 0.000 0.193 77 E C 0.744 177.285 176.600 -0.099 0.000 0.957 77 E CA 0.843 57.189 56.400 -0.089 0.000 0.858 77 E CB 0.656 30.308 29.700 -0.081 0.000 0.816 77 E HN 0.842 nan 8.360 nan 0.000 0.475 78 S N -0.755 114.848 115.700 -0.162 0.000 2.669 78 S HA 0.260 4.731 4.470 0.001 0.000 0.266 78 S C -0.986 173.521 174.600 -0.155 0.000 1.149 78 S CA -0.981 57.151 58.200 -0.113 0.000 0.842 78 S CB 0.743 63.894 63.200 -0.083 0.000 1.160 78 S HN 0.018 nan 8.310 nan 0.000 0.487 79 L N 2.411 123.604 121.223 -0.050 0.000 2.654 79 L HA 0.478 4.819 4.340 0.001 0.000 0.271 79 L C 1.438 178.275 176.870 -0.055 0.000 1.169 79 L CA 2.310 57.178 54.840 0.047 0.000 0.947 79 L CB -0.726 41.399 42.059 0.111 0.000 1.232 79 L HN 1.718 nan 8.230 nan 0.000 0.486 80 G N 3.144 111.905 108.800 -0.064 0.000 2.162 80 G HA2 -0.329 3.632 3.960 0.001 0.000 0.260 80 G HA3 -0.329 3.632 3.960 0.001 0.000 0.260 80 G C 0.393 175.004 174.900 -0.482 0.000 0.976 80 G CA 0.491 45.327 45.100 -0.440 0.000 0.655 80 G HN 0.701 nan 8.290 nan 0.000 0.533 81 K N -0.197 119.767 120.400 -0.726 0.000 2.507 81 K HA 0.667 4.987 4.320 0.001 0.000 0.252 81 K C -1.081 175.076 176.600 -0.739 0.000 0.943 81 K CA -0.855 55.128 56.287 -0.505 0.000 0.808 81 K CB 1.114 33.467 32.500 -0.245 0.000 1.142 81 K HN 0.152 nan 8.250 nan 0.000 0.426 82 Y N 0.120 120.508 120.300 0.146 0.000 2.576 82 Y HA 0.398 4.949 4.550 0.002 0.000 0.346 82 Y C -0.134 175.835 175.900 0.116 0.000 1.018 82 Y CA -0.975 57.203 58.100 0.130 0.000 1.050 82 Y CB 2.544 41.106 38.460 0.171 0.000 1.280 82 Y HN 0.311 nan 8.280 nan 0.000 0.474 83 T N 1.892 116.563 114.554 0.194 0.000 2.792 83 T HA 0.759 5.110 4.350 0.001 0.000 0.280 83 T C -0.773 173.933 174.700 0.010 0.000 0.990 83 T CA -0.705 61.459 62.100 0.107 0.000 0.960 83 T CB 0.972 69.858 68.868 0.030 0.000 0.939 83 T HN 0.741 nan 8.240 nan 0.000 0.439 84 A N 4.047 126.779 122.820 -0.146 0.000 2.318 84 A HA 0.631 4.952 4.320 0.001 0.000 0.317 84 A C 0.389 177.898 177.584 -0.127 0.000 1.159 84 A CA -1.082 50.776 52.037 -0.298 0.000 0.799 84 A CB 0.473 18.939 19.000 -0.890 0.000 1.194 84 A HN 0.963 nan 8.150 nan 0.000 0.479 85 N N 0.638 119.329 118.700 -0.015 0.000 2.317 85 N HA 0.620 5.361 4.740 0.001 0.000 0.245 85 N C -0.617 175.021 175.510 0.213 0.000 1.294 85 N CA -0.053 53.016 53.050 0.032 0.000 0.924 85 N CB 0.535 39.006 38.487 -0.027 0.000 1.186 85 N HN 0.638 nan 8.380 nan 0.000 0.495 86 F N -3.230 116.810 119.950 0.150 0.000 2.641 86 F HA 0.505 5.032 4.527 0.001 0.000 0.308 86 F C -1.519 174.364 175.800 0.138 0.000 1.105 86 F CA -1.293 56.820 58.000 0.189 0.000 0.964 86 F CB 1.427 40.608 39.000 0.302 0.000 1.294 86 F HN 0.530 nan 8.300 nan 0.000 0.442 87 K N 2.156 122.753 120.400 0.329 0.000 2.345 87 K HA 0.469 4.790 4.320 0.001 0.000 0.255 87 K C -1.325 175.455 176.600 0.300 0.000 0.934 87 K CA -1.005 55.423 56.287 0.235 0.000 0.801 87 K CB 2.836 35.417 32.500 0.134 0.000 1.137 87 K HN 0.806 nan 8.250 nan 0.000 0.424 88 K N 2.815 123.379 120.400 0.273 0.000 2.322 88 K HA 0.190 4.511 4.320 0.001 0.000 0.283 88 K C -0.411 176.312 176.600 0.203 0.000 1.042 88 K CA -0.528 55.910 56.287 0.251 0.000 0.958 88 K CB 0.897 33.509 32.500 0.187 0.000 0.984 88 K HN 0.641 nan 8.250 nan 0.000 0.473 89 V N 0.211 120.262 119.914 0.229 0.000 3.130 89 V HA 0.401 4.522 4.120 0.001 0.000 0.310 89 V C -0.659 175.549 176.094 0.189 0.000 1.158 89 V CA -1.159 61.245 62.300 0.173 0.000 1.029 89 V CB 1.597 33.504 31.823 0.140 0.000 1.057 89 V HN 0.936 nan 8.190 nan 0.000 0.436 90 D N 1.290 121.756 120.400 0.110 0.000 2.414 90 D HA 0.146 4.787 4.640 0.001 0.000 0.251 90 D C 1.047 177.285 176.300 -0.104 0.000 1.252 90 D CA 0.057 54.101 54.000 0.074 0.000 0.999 90 D CB 0.621 41.453 40.800 0.052 0.000 1.093 90 D HN 0.859 nan 8.370 nan 0.000 0.515 91 K N -0.471 119.767 120.400 -0.270 0.000 2.362 91 K HA -0.099 4.222 4.320 0.001 0.000 0.200 91 K C 0.526 176.921 176.600 -0.342 0.000 1.046 91 K CA 1.038 56.923 56.287 -0.670 0.000 0.952 91 K CB -0.502 31.646 32.500 -0.587 0.000 0.753 91 K HN 0.366 nan 8.250 nan 0.000 0.466 92 N N 0.142 118.743 118.700 -0.166 0.000 2.336 92 N HA 0.096 4.837 4.740 0.001 0.000 0.189 92 N C 0.274 175.751 175.510 -0.056 0.000 1.113 92 N CA 0.249 53.242 53.050 -0.095 0.000 0.858 92 N CB 0.997 39.450 38.487 -0.056 0.000 0.970 92 N HN 0.468 nan 8.380 nan 0.000 0.471 93 G N 0.563 109.335 108.800 -0.047 0.000 2.157 93 G HA2 -0.245 3.715 3.960 0.001 0.000 0.239 93 G HA3 -0.245 3.715 3.960 0.001 0.000 0.239 93 G C -0.458 174.456 174.900 0.023 0.000 0.982 93 G CA -0.564 44.536 45.100 0.000 0.000 0.650 93 G HN 0.273 nan 8.290 nan 0.000 0.527 94 N N 0.488 119.200 118.700 0.019 0.000 2.497 94 N HA 0.342 5.083 4.740 0.001 0.000 0.271 94 N C 0.488 176.029 175.510 0.051 0.000 1.142 94 N CA -0.027 53.042 53.050 0.030 0.000 0.965 94 N CB 1.884 40.386 38.487 0.024 0.000 1.077 94 N HN 0.092 nan 8.380 nan 0.000 0.462 95 V N 3.323 123.267 119.914 0.050 0.000 2.508 95 V HA 0.027 4.148 4.120 0.001 0.000 0.281 95 V C 1.469 177.600 176.094 0.063 0.000 1.041 95 V CA 0.279 62.617 62.300 0.063 0.000 1.016 95 V CB 0.819 32.673 31.823 0.053 0.000 0.984 95 V HN 0.642 nan 8.190 nan 0.000 0.478 96 K N 3.242 123.690 120.400 0.080 0.000 2.287 96 K HA 0.281 4.602 4.320 0.001 0.000 0.199 96 K C -0.310 176.328 176.600 0.063 0.000 1.061 96 K CA 0.525 56.856 56.287 0.073 0.000 0.976 96 K CB 0.819 33.375 32.500 0.093 0.000 0.898 96 K HN 0.487 nan 8.250 nan 0.000 0.492 97 V N 1.582 121.541 119.914 0.076 0.000 2.524 97 V HA 0.375 4.496 4.120 0.001 0.000 0.297 97 V C -0.586 175.545 176.094 0.061 0.000 1.035 97 V CA -1.223 61.114 62.300 0.062 0.000 0.867 97 V CB 1.355 33.220 31.823 0.069 0.000 1.004 97 V HN 0.221 nan 8.190 nan 0.000 0.426 98 A N 4.107 126.946 122.820 0.032 0.000 2.346 98 A HA 0.607 4.927 4.320 0.001 0.000 0.252 98 A C 0.317 177.894 177.584 -0.012 0.000 1.089 98 A CA -0.222 51.826 52.037 0.019 0.000 0.797 98 A CB 0.431 19.435 19.000 0.007 0.000 1.047 98 A HN 0.824 nan 8.150 nan 0.000 0.494 99 V N 1.593 121.494 119.914 -0.021 0.000 2.644 99 V HA 0.214 4.334 4.120 0.001 0.000 0.305 99 V C 0.580 176.624 176.094 -0.084 0.000 1.053 99 V CA 0.995 63.250 62.300 -0.075 0.000 1.186 99 V CB 0.140 31.936 31.823 -0.045 0.000 0.895 99 V HN 0.943 nan 8.190 nan 0.000 0.490 100 T N 3.900 118.373 114.554 -0.134 0.000 2.912 100 T HA 0.660 5.010 4.350 0.001 0.000 0.299 100 T C -0.035 174.609 174.700 -0.094 0.000 1.052 100 T CA -0.185 61.858 62.100 -0.095 0.000 0.996 100 T CB 1.738 70.556 68.868 -0.083 0.000 1.070 100 T HN 0.968 nan 8.240 nan 0.000 0.465 101 A N 1.096 123.882 122.820 -0.056 0.000 2.498 101 A HA 0.548 4.868 4.320 0.001 0.000 0.239 101 A C 1.602 179.187 177.584 0.002 0.000 1.068 101 A CA 0.680 52.696 52.037 -0.036 0.000 0.766 101 A CB -0.920 18.057 19.000 -0.037 0.000 1.003 101 A HN 1.975 nan 8.150 nan 0.000 0.497 102 G N 1.511 110.354 108.800 0.071 0.000 2.241 102 G HA2 -0.230 3.731 3.960 0.001 0.000 0.244 102 G HA3 -0.230 3.731 3.960 0.001 0.000 0.244 102 G C 0.113 175.103 174.900 0.150 0.000 0.998 102 G CA 0.368 45.552 45.100 0.140 0.000 0.621 102 G HN 0.850 nan 8.290 nan 0.000 0.519 103 N N 0.871 119.581 118.700 0.016 0.000 2.589 103 N HA 0.623 5.364 4.740 0.001 0.000 0.232 103 N C -0.602 174.765 175.510 -0.237 0.000 1.015 103 N CA -0.150 52.764 53.050 -0.226 0.000 0.931 103 N CB 0.482 38.585 38.487 -0.639 0.000 1.150 103 N HN 0.748 nan 8.380 nan 0.000 0.512 104 Y N -0.094 120.287 120.300 0.135 0.000 2.656 104 Y HA 0.652 5.202 4.550 0.000 0.000 0.334 104 Y C -1.702 174.543 175.900 0.575 0.000 1.179 104 Y CA -1.650 56.610 58.100 0.266 0.000 1.050 104 Y CB 0.685 39.170 38.460 0.041 0.000 1.308 104 Y HN 0.250 nan 8.280 nan 0.000 0.456 105 Y N -0.693 119.878 120.300 0.451 0.000 2.512 105 Y HA 0.797 5.347 4.550 0.001 0.000 0.348 105 Y C -0.320 175.832 175.900 0.420 0.000 0.990 105 Y CA -1.095 57.187 58.100 0.304 0.000 1.033 105 Y CB 1.322 39.912 38.460 0.216 0.000 1.259 105 Y HN 0.883 nan 8.280 nan 0.000 0.461 106 T N -0.139 114.704 114.554 0.483 0.000 2.899 106 T HA 0.613 4.964 4.350 0.001 0.000 0.284 106 T C -1.239 173.781 174.700 0.533 0.000 1.004 106 T CA -0.344 62.006 62.100 0.416 0.000 1.043 106 T CB 1.191 70.270 68.868 0.352 0.000 1.013 106 T HN 0.705 nan 8.240 nan 0.000 0.518 107 F N 0.896 121.031 119.950 0.308 0.000 2.653 107 F HA 0.482 5.010 4.527 0.001 0.000 0.327 107 F C -0.932 175.010 175.800 0.237 0.000 1.195 107 F CA -0.359 57.836 58.000 0.325 0.000 0.993 107 F CB 1.928 41.192 39.000 0.440 0.000 1.259 107 F HN 0.783 nan 8.300 nan 0.000 0.478 108 T N 5.587 120.036 114.554 -0.175 0.000 2.812 108 T HA 0.437 4.788 4.350 0.001 0.000 0.282 108 T C -0.965 173.480 174.700 -0.424 0.000 0.990 108 T CA -0.582 61.401 62.100 -0.195 0.000 0.960 108 T CB 1.685 70.496 68.868 -0.095 0.000 0.948 108 T HN 0.272 nan 8.240 nan 0.000 0.438 109 V N 5.566 125.184 119.914 -0.493 0.000 2.339 109 V HA 0.170 4.291 4.120 0.001 0.000 0.261 109 V C 1.205 177.061 176.094 -0.396 0.000 1.058 109 V CA -0.101 61.831 62.300 -0.613 0.000 0.897 109 V CB 0.298 31.490 31.823 -1.052 0.000 1.052 109 V HN 0.967 nan 8.190 nan 0.000 0.480 110 M N 3.919 123.403 119.600 -0.193 0.000 2.388 110 M HA 0.131 4.611 4.480 0.001 0.000 0.265 110 M C 0.238 176.578 176.300 0.067 0.000 1.088 110 M CA 1.337 56.613 55.300 -0.041 0.000 1.134 110 M CB 0.232 32.862 32.600 0.051 0.000 1.384 110 M HN 0.679 nan 8.290 nan 0.000 0.447 111 Y N -0.391 119.864 120.300 -0.074 0.000 2.521 111 Y HA 0.599 5.149 4.550 0.001 0.000 0.328 111 Y C -2.118 173.791 175.900 0.015 0.000 1.151 111 Y CA -1.426 56.669 58.100 -0.007 0.000 1.054 111 Y CB 1.085 39.539 38.460 -0.010 0.000 1.338 111 Y HN -0.073 nan 8.280 nan 0.000 0.453 112 A N 4.578 126.789 122.820 -1.015 0.000 2.589 112 A HA 0.679 5.000 4.320 0.001 0.000 0.296 112 A C -1.778 175.465 177.584 -0.569 0.000 1.062 112 A CA -0.091 51.481 52.037 -0.775 0.000 0.686 112 A CB 1.467 20.435 19.000 -0.054 0.000 1.282 112 A HN 0.942 nan 8.150 nan 0.000 0.404 113 D N -0.579 119.655 120.400 -0.275 0.000 2.846 113 D HA 0.294 4.935 4.640 0.001 0.000 0.273 113 D C -0.490 175.910 176.300 0.167 0.000 1.145 113 D CA -0.279 53.736 54.000 0.026 0.000 1.091 113 D CB 0.083 40.948 40.800 0.107 0.000 1.364 113 D HN 0.245 nan 8.370 nan 0.000 0.613 114 D N -0.997 119.479 120.400 0.127 0.000 2.363 114 D HA 0.004 4.645 4.640 0.001 0.000 0.226 114 D C 0.857 177.196 176.300 0.066 0.000 1.020 114 D CA 0.847 54.900 54.000 0.088 0.000 0.892 114 D CB 0.370 41.190 40.800 0.033 0.000 0.900 114 D HN 0.365 nan 8.370 nan 0.000 0.531 115 S N -1.034 114.768 115.700 0.170 0.000 2.648 115 S HA 0.070 4.540 4.470 0.001 0.000 0.270 115 S C 0.520 175.349 174.600 0.381 0.000 1.082 115 S CA -0.192 58.101 58.200 0.156 0.000 1.116 115 S CB 0.596 63.864 63.200 0.114 0.000 1.040 115 S HN 0.093 nan 8.310 nan 0.000 0.572 116 S N 0.319 116.301 115.700 0.471 0.000 2.618 116 S HA 0.940 5.411 4.470 0.001 0.000 0.277 116 S C -0.722 173.991 174.600 0.188 0.000 1.138 116 S CA -0.356 58.103 58.200 0.431 0.000 0.844 116 S CB 1.483 64.894 63.200 0.351 0.000 1.127 116 S HN 1.435 nan 8.310 nan 0.000 0.474 117 A N 0.285 123.139 122.820 0.058 0.000 2.608 117 A HA 0.786 5.107 4.320 0.001 0.000 0.292 117 A C -2.100 175.526 177.584 0.070 0.000 1.066 117 A CA -0.693 51.255 52.037 -0.148 0.000 0.676 117 A CB 1.420 20.099 19.000 -0.536 0.000 1.277 117 A HN 1.522 nan 8.150 nan 0.000 0.413 118 L N 1.943 123.238 121.223 0.120 0.000 2.376 118 L HA 0.861 5.202 4.340 0.001 0.000 0.275 118 L C -0.714 176.162 176.870 0.010 0.000 0.987 118 L CA -0.418 54.504 54.840 0.136 0.000 0.828 118 L CB 1.243 43.428 42.059 0.211 0.000 1.249 118 L HN 0.818 nan 8.230 nan 0.000 0.409 119 I N 0.927 121.488 120.570 -0.014 0.000 2.846 119 I HA 0.595 4.766 4.170 0.001 0.000 0.307 119 I C -1.279 174.815 176.117 -0.038 0.000 1.053 119 I CA -0.644 60.533 61.300 -0.204 0.000 1.050 119 I CB 2.133 39.817 38.000 -0.527 0.000 1.239 119 I HN 0.717 nan 8.210 nan 0.000 0.439 120 H N 2.749 121.654 119.070 -0.275 0.000 2.538 120 H HA 0.595 5.152 4.556 0.001 0.000 0.353 120 H C -1.584 173.569 175.328 -0.292 0.000 1.109 120 H CA -0.190 55.667 56.048 -0.319 0.000 1.192 120 H CB 2.163 31.743 29.762 -0.303 0.000 1.555 120 H HN 0.935 nan 8.280 nan 0.000 0.518 121 T N 1.279 115.372 114.554 -0.767 0.000 2.900 121 T HA 0.380 4.730 4.350 0.001 0.000 0.295 121 T C -0.784 173.552 174.700 -0.608 0.000 1.044 121 T CA -0.843 61.013 62.100 -0.407 0.000 0.995 121 T CB 0.901 69.690 68.868 -0.132 0.000 1.072 121 T HN 0.586 nan 8.240 nan 0.000 0.473 122 c N 4.782 123.282 118.600 -0.168 0.000 2.321 122 c HA 0.710 5.280 4.570 0.001 0.000 0.323 122 c C -0.192 173.854 174.090 -0.074 0.000 1.191 122 c CA -0.853 55.394 56.329 -0.137 0.000 1.455 122 c CB -1.233 41.305 42.510 0.046 0.000 2.083 122 c HN 0.994 nan 8.230 nan 0.000 0.442 123 L N 7.178 128.292 121.223 -0.182 0.000 2.349 123 L HA 0.538 4.878 4.340 0.001 0.000 0.275 123 L C -0.219 176.436 176.870 -0.359 0.000 1.115 123 L CA 0.799 55.561 54.840 -0.130 0.000 0.820 123 L CB 0.355 42.325 42.059 -0.148 0.000 1.135 123 L HN 0.646 nan 8.230 nan 0.000 0.445 124 H N 5.370 124.333 119.070 -0.178 0.000 2.658 124 H HA 0.364 4.921 4.556 0.000 0.000 0.337 124 H C -1.001 174.312 175.328 -0.024 0.000 1.009 124 H CA -0.756 55.159 56.048 -0.221 0.000 1.231 124 H CB 1.701 31.103 29.762 -0.601 0.000 1.508 124 H HN 0.507 nan 8.280 nan 0.000 0.517 125 K N 2.884 123.352 120.400 0.114 0.000 2.740 125 K HA 0.333 4.654 4.320 0.001 0.000 0.246 125 K C 0.454 177.101 176.600 0.078 0.000 1.021 125 K CA 0.138 56.518 56.287 0.154 0.000 1.021 125 K CB 0.805 33.396 32.500 0.151 0.000 1.233 125 K HN 0.937 nan 8.250 nan 0.000 0.497 126 G N 3.697 112.542 108.800 0.075 0.000 2.583 126 G HA2 -0.411 3.550 3.960 0.001 0.000 0.292 126 G HA3 -0.411 3.550 3.960 0.001 0.000 0.292 126 G C 0.015 174.941 174.900 0.043 0.000 1.203 126 G CA 0.616 45.744 45.100 0.047 0.000 0.987 126 G HN 0.809 nan 8.290 nan 0.000 0.554 127 N N 0.838 119.553 118.700 0.025 0.000 2.327 127 N HA 0.296 5.037 4.740 0.001 0.000 0.231 127 N C 0.276 175.790 175.510 0.006 0.000 1.130 127 N CA 0.333 53.395 53.050 0.020 0.000 0.845 127 N CB 0.417 38.912 38.487 0.014 0.000 1.073 127 N HN 0.738 nan 8.380 nan 0.000 0.496 128 K N -0.010 120.389 120.400 -0.001 0.000 2.154 128 K HA 0.163 4.484 4.320 0.001 0.000 0.264 128 K C -0.849 175.732 176.600 -0.030 0.000 1.008 128 K CA -0.469 55.804 56.287 -0.023 0.000 0.937 128 K CB 0.634 33.110 32.500 -0.040 0.000 1.002 128 K HN 0.053 nan 8.250 nan 0.000 0.469 129 D N 2.488 122.863 120.400 -0.042 0.000 2.427 129 D HA 0.295 4.936 4.640 0.001 0.000 0.226 129 D C -1.556 174.696 176.300 -0.079 0.000 1.076 129 D CA -0.368 53.601 54.000 -0.050 0.000 0.849 129 D CB 0.431 41.211 40.800 -0.034 0.000 1.052 129 D HN 0.251 nan 8.370 nan 0.000 0.515 130 L N 2.942 124.095 121.223 -0.118 0.000 2.323 130 L HA 0.910 5.250 4.340 0.001 0.000 0.265 130 L C 0.301 177.076 176.870 -0.158 0.000 1.012 130 L CA -0.537 54.215 54.840 -0.148 0.000 0.820 130 L CB 2.004 43.949 42.059 -0.191 0.000 1.334 130 L HN 0.456 nan 8.230 nan 0.000 0.427 131 G N 0.296 109.008 108.800 -0.147 0.000 3.013 131 G HA2 0.321 4.281 3.960 0.001 0.000 0.278 131 G HA3 0.321 4.281 3.960 0.001 0.000 0.278 131 G C -1.395 173.403 174.900 -0.169 0.000 1.353 131 G CA -0.679 44.347 45.100 -0.124 0.000 1.043 131 G HN 0.566 nan 8.290 nan 0.000 0.523 132 D N 0.053 120.375 120.400 -0.130 0.000 2.425 132 D HA 0.186 4.826 4.640 0.001 0.000 0.247 132 D C -0.711 175.389 176.300 -0.334 0.000 1.147 132 D CA 0.476 54.337 54.000 -0.231 0.000 0.879 132 D CB 2.159 42.938 40.800 -0.035 0.000 1.179 132 D HN 0.050 nan 8.370 nan 0.000 0.456 133 L N 3.991 124.885 121.223 -0.547 0.000 2.349 133 L HA 0.314 4.655 4.340 0.001 0.000 0.278 133 L C -1.640 174.950 176.870 -0.468 0.000 0.996 133 L CA -0.648 53.965 54.840 -0.377 0.000 0.825 133 L CB 1.133 43.022 42.059 -0.283 0.000 1.243 133 L HN 0.197 nan 8.230 nan 0.000 0.412 134 Y N 3.699 123.946 120.300 -0.088 0.000 2.387 134 Y HA 0.799 5.349 4.550 0.000 0.000 0.336 134 Y C 0.285 176.264 175.900 0.131 0.000 1.067 134 Y CA -0.460 57.663 58.100 0.039 0.000 1.114 134 Y CB 2.053 40.585 38.460 0.120 0.000 1.208 134 Y HN 0.726 nan 8.280 nan 0.000 0.458 135 A N 2.274 125.304 122.820 0.350 0.000 2.381 135 A HA 0.687 5.007 4.320 0.001 0.000 0.299 135 A C -1.522 176.263 177.584 0.336 0.000 1.049 135 A CA -0.715 51.530 52.037 0.346 0.000 0.715 135 A CB 0.814 19.928 19.000 0.189 0.000 1.222 135 A HN 0.512 nan 8.150 nan 0.000 0.428 136 V N 3.777 123.924 119.914 0.388 0.000 2.461 136 V HA 0.350 4.471 4.120 0.001 0.000 0.275 136 V C 0.005 176.242 176.094 0.240 0.000 1.047 136 V CA 0.124 62.583 62.300 0.264 0.000 0.955 136 V CB 0.712 32.688 31.823 0.255 0.000 0.988 136 V HN 0.715 nan 8.190 nan 0.000 0.471 137 L N 4.945 126.277 121.223 0.180 0.000 2.333 137 L HA 0.684 5.025 4.340 0.001 0.000 0.269 137 L C -0.086 176.994 176.870 0.349 0.000 1.010 137 L CA -0.530 54.446 54.840 0.226 0.000 0.818 137 L CB 1.841 43.923 42.059 0.039 0.000 1.306 137 L HN 0.579 nan 8.230 nan 0.000 0.430 138 N N 0.389 119.369 118.700 0.467 0.000 2.329 138 N HA 0.314 5.055 4.740 0.001 0.000 0.282 138 N C 0.090 175.854 175.510 0.423 0.000 1.198 138 N CA -0.632 52.693 53.050 0.458 0.000 0.790 138 N CB 2.604 41.260 38.487 0.280 0.000 1.579 138 N HN 0.517 nan 8.380 nan 0.000 0.475 139 R N 0.431 121.035 120.500 0.173 0.000 2.189 139 R HA 0.017 4.358 4.340 0.001 0.000 0.223 139 R C 0.251 176.641 176.300 0.150 0.000 1.092 139 R CA 0.632 56.694 56.100 -0.063 0.000 0.989 139 R CB -0.743 29.402 30.300 -0.258 0.000 0.876 139 R HN 0.480 nan 8.270 nan 0.000 0.457 140 N N 1.652 120.440 118.700 0.147 0.000 2.444 140 N HA 0.009 4.750 4.740 0.001 0.000 0.262 140 N C 0.752 176.259 175.510 -0.005 0.000 0.974 140 N CA -0.073 53.012 53.050 0.059 0.000 0.933 140 N CB 1.437 39.940 38.487 0.027 0.000 1.137 140 N HN 0.081 nan 8.380 nan 0.000 0.498 141 K N 2.025 122.217 120.400 -0.346 0.000 2.280 141 K HA -0.066 4.255 4.320 0.001 0.000 0.202 141 K C -0.266 176.253 176.600 -0.135 0.000 1.047 141 K CA 1.245 57.200 56.287 -0.554 0.000 0.942 141 K CB 0.294 32.128 32.500 -1.110 0.000 0.739 141 K HN 0.349 nan 8.250 nan 0.000 0.457 142 D N 0.887 121.243 120.400 -0.074 0.000 2.369 142 D HA 0.131 4.772 4.640 0.001 0.000 0.211 142 D C -0.246 176.072 176.300 0.029 0.000 1.077 142 D CA 0.049 54.046 54.000 -0.005 0.000 0.842 142 D CB 0.737 41.528 40.800 -0.015 0.000 0.947 142 D HN 0.342 nan 8.370 nan 0.000 0.509 143 A N 1.158 124.005 122.820 0.044 0.000 2.454 143 A HA 0.518 4.839 4.320 0.001 0.000 0.260 143 A C 0.655 178.283 177.584 0.074 0.000 1.106 143 A CA -0.323 51.749 52.037 0.058 0.000 0.780 143 A CB 0.349 19.393 19.000 0.073 0.000 1.044 143 A HN 0.156 nan 8.150 nan 0.000 0.498 144 A N 2.497 125.352 122.820 0.058 0.000 2.445 144 A HA 0.529 4.850 4.320 0.001 0.000 0.242 144 A C 0.935 178.538 177.584 0.032 0.000 1.075 144 A CA 0.233 52.307 52.037 0.061 0.000 0.777 144 A CB -0.114 18.913 19.000 0.045 0.000 1.013 144 A HN 2.159 nan 8.150 nan 0.000 0.493 145 A N 2.172 124.998 122.820 0.010 0.000 2.491 145 A HA 0.505 4.825 4.320 0.001 0.000 0.261 145 A C 0.959 178.436 177.584 -0.179 0.000 1.101 145 A CA 0.361 52.325 52.037 -0.123 0.000 0.772 145 A CB -0.536 18.249 19.000 -0.357 0.000 1.043 145 A HN 1.598 nan 8.150 nan 0.000 0.501 146 G N 0.919 109.642 108.800 -0.128 0.000 2.580 146 G HA2 0.357 4.317 3.960 0.001 0.000 0.278 146 G HA3 0.357 4.317 3.960 0.001 0.000 0.278 146 G C 0.304 175.091 174.900 -0.188 0.000 1.212 146 G CA -0.231 44.800 45.100 -0.116 0.000 0.939 146 G HN 0.656 nan 8.290 nan 0.000 0.513 147 D N -0.316 119.996 120.400 -0.146 0.000 2.144 147 D HA -0.089 4.551 4.640 0.001 0.000 0.199 147 D C 2.302 178.481 176.300 -0.202 0.000 0.984 147 D CA 0.970 54.870 54.000 -0.168 0.000 0.834 147 D CB 0.162 40.896 40.800 -0.111 0.000 0.955 147 D HN 0.419 nan 8.370 nan 0.000 0.465 148 K N 0.456 120.753 120.400 -0.172 0.000 1.991 148 K HA -0.109 4.212 4.320 0.001 0.000 0.212 148 K C 2.155 178.450 176.600 -0.508 0.000 1.049 148 K CA 0.752 56.890 56.287 -0.248 0.000 0.932 148 K CB -0.422 32.025 32.500 -0.090 0.000 0.717 148 K HN -0.043 nan 8.250 nan 0.000 0.441 149 V N 1.815 121.477 119.914 -0.420 0.000 2.548 149 V HA -0.213 3.907 4.120 0.001 0.000 0.249 149 V C 1.781 177.600 176.094 -0.458 0.000 1.055 149 V CA 1.671 63.681 62.300 -0.483 0.000 1.065 149 V CB -0.205 31.560 31.823 -0.097 0.000 0.681 149 V HN 0.275 nan 8.190 nan 0.000 0.462 150 K N -0.247 119.867 120.400 -0.476 0.000 2.097 150 K HA -0.113 4.208 4.320 0.001 0.000 0.206 150 K C 2.309 178.709 176.600 -0.333 0.000 1.049 150 K CA 1.626 57.601 56.287 -0.519 0.000 0.933 150 K CB -0.287 31.880 32.500 -0.555 0.000 0.717 150 K HN 0.439 nan 8.250 nan 0.000 0.442 151 S N 1.044 116.564 115.700 -0.299 0.000 2.382 151 S HA -0.144 4.327 4.470 0.001 0.000 0.228 151 S C 2.126 176.586 174.600 -0.232 0.000 1.027 151 S CA 1.213 59.276 58.200 -0.228 0.000 0.991 151 S CB -0.190 62.889 63.200 -0.201 0.000 0.823 151 S HN 0.431 nan 8.310 nan 0.000 0.469 152 A N 1.112 123.730 122.820 -0.338 0.000 1.933 152 A HA -0.041 4.280 4.320 0.001 0.000 0.218 152 A C 2.305 179.793 177.584 -0.161 0.000 1.175 152 A CA 1.363 53.238 52.037 -0.270 0.000 0.628 152 A CB -0.827 17.922 19.000 -0.418 0.000 0.814 152 A HN 0.346 nan 8.150 nan 0.000 0.444 153 V N -0.467 119.332 119.914 -0.193 0.000 2.295 153 V HA -0.229 3.892 4.120 0.001 0.000 0.246 153 V C 2.809 178.845 176.094 -0.097 0.000 1.049 153 V CA 2.340 64.553 62.300 -0.146 0.000 1.024 153 V CB -0.851 30.831 31.823 -0.236 0.000 0.648 153 V HN 0.666 nan 8.190 nan 0.000 0.447 154 S N -0.081 115.557 115.700 -0.102 0.000 2.382 154 S HA -0.183 4.288 4.470 0.001 0.000 0.228 154 S C 2.051 176.615 174.600 -0.060 0.000 1.027 154 S CA 1.582 59.741 58.200 -0.068 0.000 0.991 154 S CB -0.337 62.820 63.200 -0.071 0.000 0.823 154 S HN 0.623 nan 8.310 nan 0.000 0.469 155 A N 0.515 123.293 122.820 -0.071 0.000 2.067 155 A HA 0.389 4.710 4.320 0.001 0.000 0.219 155 A C 2.087 179.649 177.584 -0.038 0.000 1.158 155 A CA 1.334 53.341 52.037 -0.051 0.000 0.661 155 A CB -0.777 18.191 19.000 -0.053 0.000 0.801 155 A HN 0.711 nan 8.150 nan 0.000 0.452 156 A N -1.498 121.293 122.820 -0.047 0.000 2.259 156 A HA 0.359 4.679 4.320 0.001 0.000 0.208 156 A C 1.053 178.603 177.584 -0.056 0.000 1.201 156 A CA 1.045 53.054 52.037 -0.046 0.000 0.824 156 A CB -0.842 18.116 19.000 -0.070 0.000 0.838 156 A HN 0.797 nan 8.150 nan 0.000 0.485 157 T N -0.668 113.860 114.554 -0.045 0.000 4.131 157 T HA -0.154 4.197 4.350 0.001 0.000 0.347 157 T C -0.057 174.619 174.700 -0.040 0.000 0.755 157 T CA 1.246 63.326 62.100 -0.034 0.000 1.936 157 T CB -2.225 66.631 68.868 -0.021 0.000 1.861 157 T HN 0.442 nan 8.240 nan 0.000 0.863 158 L N -0.098 121.098 121.223 -0.045 0.000 2.303 158 L HA 0.690 5.030 4.340 0.001 0.000 0.266 158 L C 0.217 177.115 176.870 0.046 0.000 1.011 158 L CA -1.163 53.671 54.840 -0.009 0.000 0.818 158 L CB 1.361 43.406 42.059 -0.023 0.000 1.326 158 L HN -0.040 nan 8.230 nan 0.000 0.435 159 E N 0.723 120.984 120.200 0.101 0.000 2.114 159 E HA 0.124 4.475 4.350 0.001 0.000 0.266 159 E C 0.098 176.806 176.600 0.181 0.000 0.896 159 E CA -0.367 56.093 56.400 0.100 0.000 0.750 159 E CB 1.622 31.357 29.700 0.057 0.000 1.121 159 E HN 0.437 nan 8.360 nan 0.000 0.413 160 F N 3.384 123.309 119.950 -0.042 0.000 2.202 160 F HA -0.246 4.281 4.527 0.001 0.000 0.301 160 F C 2.136 177.951 175.800 0.025 0.000 1.082 160 F CA 1.879 59.789 58.000 -0.150 0.000 1.313 160 F CB 0.079 38.915 39.000 -0.274 0.000 1.024 160 F HN 0.407 nan 8.300 nan 0.000 0.495 161 S N -0.390 115.300 115.700 -0.016 0.000 2.440 161 S HA -0.215 4.255 4.470 0.001 0.000 0.238 161 S C 1.796 176.333 174.600 -0.105 0.000 1.010 161 S CA 1.186 59.339 58.200 -0.078 0.000 0.972 161 S CB -0.649 62.549 63.200 -0.005 0.000 0.774 161 S HN 0.528 nan 8.310 nan 0.000 0.501 162 K N -0.180 120.200 120.400 -0.035 0.000 2.361 162 K HA 0.204 4.524 4.320 0.001 0.000 0.196 162 K C -0.421 176.114 176.600 -0.108 0.000 1.039 162 K CA -0.073 56.182 56.287 -0.053 0.000 1.001 162 K CB -0.078 32.404 32.500 -0.031 0.000 0.795 162 K HN 0.351 nan 8.250 nan 0.000 0.495 163 F N 1.657 121.369 119.950 -0.396 0.000 2.518 163 F HA 0.048 4.575 4.527 0.001 0.000 0.359 163 F C 0.953 176.465 175.800 -0.480 0.000 1.118 163 F CA -0.559 57.178 58.000 -0.438 0.000 1.287 163 F CB 0.324 38.995 39.000 -0.547 0.000 1.132 163 F HN -0.172 nan 8.300 nan 0.000 0.587 164 I N 2.142 122.453 120.570 -0.433 0.000 2.353 164 I HA 0.127 4.298 4.170 0.001 0.000 0.293 164 I C 0.346 176.229 176.117 -0.390 0.000 0.992 164 I CA -0.367 60.639 61.300 -0.490 0.000 1.268 164 I CB 1.081 38.621 38.000 -0.767 0.000 1.387 164 I HN 0.419 nan 8.210 nan 0.000 0.478 165 S N 3.305 118.911 115.700 -0.156 0.000 2.584 165 S HA 0.271 4.742 4.470 0.001 0.000 0.273 165 S C 1.134 175.791 174.600 0.095 0.000 1.311 165 S CA -0.250 57.953 58.200 0.006 0.000 1.034 165 S CB 0.647 63.866 63.200 0.032 0.000 0.939 165 S HN 0.774 nan 8.310 nan 0.000 0.513 166 T N 1.041 115.715 114.554 0.200 0.000 3.086 166 T HA 0.145 4.495 4.350 0.001 0.000 0.250 166 T C 1.325 176.125 174.700 0.168 0.000 1.074 166 T CA 0.039 62.283 62.100 0.241 0.000 0.988 166 T CB -0.155 68.903 68.868 0.317 0.000 0.988 166 T HN 0.769 nan 8.240 nan 0.000 0.530 167 K N 1.266 121.746 120.400 0.133 0.000 2.288 167 K HA 0.034 4.354 4.320 0.001 0.000 0.201 167 K C 1.076 177.719 176.600 0.072 0.000 1.048 167 K CA 0.789 57.137 56.287 0.103 0.000 0.956 167 K CB 0.060 32.615 32.500 0.091 0.000 0.746 167 K HN 0.209 nan 8.250 nan 0.000 0.461 168 E N 1.278 121.517 120.200 0.065 0.000 2.394 168 E HA 0.058 4.409 4.350 0.001 0.000 0.191 168 E C -0.219 176.407 176.600 0.043 0.000 1.044 168 E CA 0.069 56.497 56.400 0.046 0.000 0.939 168 E CB 0.243 29.965 29.700 0.037 0.000 1.089 168 E HN 0.523 nan 8.360 nan 0.000 0.456 169 N N 1.402 120.134 118.700 0.053 0.000 2.230 169 N HA 0.035 4.776 4.740 0.001 0.000 0.202 169 N C -0.141 175.385 175.510 0.026 0.000 1.119 169 N CA -0.205 52.871 53.050 0.043 0.000 0.851 169 N CB 0.277 38.799 38.487 0.058 0.000 0.990 169 N HN -0.021 nan 8.380 nan 0.000 0.497 170 N N 0.286 118.994 118.700 0.014 0.000 2.725 170 N HA -0.168 4.573 4.740 0.001 0.000 0.249 170 N C -0.934 174.538 175.510 -0.063 0.000 1.103 170 N CA 0.564 53.607 53.050 -0.012 0.000 0.707 170 N CB -1.876 36.607 38.487 -0.006 0.000 1.043 170 N HN 0.308 nan 8.380 nan 0.000 0.553 171 c N 1.018 119.561 118.600 -0.094 0.000 2.593 171 c HA 0.614 5.185 4.570 0.001 0.000 0.409 171 c C 1.271 175.061 174.090 -0.500 0.000 1.304 171 c CA -0.519 55.637 56.329 -0.289 0.000 2.007 171 c CB 0.385 42.698 42.510 -0.329 0.000 2.614 171 c HN 0.469 nan 8.230 nan 0.000 0.585 172 A N 3.266 125.747 122.820 -0.565 0.000 2.355 172 A HA 0.837 5.158 4.320 0.001 0.000 0.317 172 A C -1.342 175.919 177.584 -0.539 0.000 1.094 172 A CA -0.388 51.386 52.037 -0.438 0.000 0.764 172 A CB 0.638 19.500 19.000 -0.231 0.000 1.230 172 A HN 0.820 nan 8.150 nan 0.000 0.448 173 Y N 0.193 120.434 120.300 -0.098 0.000 2.524 173 Y HA 0.488 5.038 4.550 0.001 0.000 0.344 173 Y C -0.097 175.712 175.900 -0.152 0.000 1.012 173 Y CA -0.920 57.082 58.100 -0.164 0.000 1.068 173 Y CB 1.825 40.325 38.460 0.067 0.000 1.249 173 Y HN 0.619 nan 8.280 nan 0.000 0.468 174 D N 1.234 121.588 120.400 -0.076 0.000 2.499 174 D HA 0.178 4.819 4.640 0.001 0.000 0.225 174 D C -0.054 176.249 176.300 0.005 0.000 1.124 174 D CA -0.076 53.905 54.000 -0.032 0.000 0.938 174 D CB -0.061 40.714 40.800 -0.041 0.000 1.014 174 D HN 0.671 nan 8.370 nan 0.000 0.517 175 N N 1.723 120.445 118.700 0.036 0.000 2.223 175 N HA -0.141 4.600 4.740 0.001 0.000 0.185 175 N C 0.929 176.429 175.510 -0.017 0.000 1.016 175 N CA 0.829 53.883 53.050 0.007 0.000 0.863 175 N CB 0.277 38.777 38.487 0.021 0.000 0.983 175 N HN 0.406 nan 8.380 nan 0.000 0.429 176 D N 0.115 120.505 120.400 -0.016 0.000 2.117 176 D HA -0.139 4.502 4.640 0.001 0.000 0.198 176 D C 2.004 178.282 176.300 -0.037 0.000 0.982 176 D CA 0.975 54.958 54.000 -0.028 0.000 0.828 176 D CB -0.364 40.420 40.800 -0.027 0.000 0.967 176 D HN 0.227 nan 8.370 nan 0.000 0.464 177 S N 0.531 116.202 115.700 -0.048 0.000 2.368 177 S HA -0.100 4.370 4.470 0.001 0.000 0.224 177 S C 2.277 176.852 174.600 -0.043 0.000 1.029 177 S CA 0.501 58.646 58.200 -0.091 0.000 0.988 177 S CB -0.340 62.738 63.200 -0.204 0.000 0.838 177 S HN 0.169 nan 8.310 nan 0.000 0.462 178 L N 0.813 122.050 121.223 0.024 0.000 2.012 178 L HA -0.128 4.213 4.340 0.001 0.000 0.210 178 L C 2.836 179.715 176.870 0.015 0.000 1.073 178 L CA 1.741 56.617 54.840 0.059 0.000 0.748 178 L CB -0.460 41.623 42.059 0.040 0.000 0.891 178 L HN 0.330 nan 8.230 nan 0.000 0.431 179 K N -0.208 120.181 120.400 -0.017 0.000 2.057 179 K HA -0.142 4.179 4.320 0.001 0.000 0.207 179 K C 2.322 178.914 176.600 -0.013 0.000 1.049 179 K CA 1.732 58.004 56.287 -0.024 0.000 0.931 179 K CB -0.193 32.283 32.500 -0.040 0.000 0.714 179 K HN 0.382 nan 8.250 nan 0.000 0.440 180 S N 1.276 116.964 115.700 -0.020 0.000 2.402 180 S HA -0.070 4.401 4.470 0.001 0.000 0.229 180 S C 1.985 176.580 174.600 -0.009 0.000 1.021 180 S CA 0.726 58.914 58.200 -0.019 0.000 0.974 180 S CB -0.484 62.697 63.200 -0.031 0.000 0.800 180 S HN 0.176 nan 8.310 nan 0.000 0.484 181 L N 0.812 122.033 121.223 -0.004 0.000 2.265 181 L HA 0.032 4.373 4.340 0.001 0.000 0.215 181 L C 2.319 179.215 176.870 0.043 0.000 1.117 181 L CA 0.708 55.560 54.840 0.020 0.000 0.782 181 L CB -0.613 41.472 42.059 0.044 0.000 0.914 181 L HN 0.334 nan 8.230 nan 0.000 0.441 182 L N -0.306 120.941 121.223 0.040 0.000 2.187 182 L HA -0.212 4.129 4.340 0.001 0.000 0.213 182 L C 2.541 179.432 176.870 0.034 0.000 1.100 182 L CA 1.824 56.691 54.840 0.046 0.000 0.765 182 L CB -0.851 41.231 42.059 0.039 0.000 0.904 182 L HN 0.467 nan 8.230 nan 0.000 0.437 183 T N -4.221 110.346 114.554 0.022 0.000 3.129 183 T HA 0.069 4.419 4.350 0.001 0.000 0.251 183 T C 0.935 175.646 174.700 0.019 0.000 1.117 183 T CA -0.113 61.996 62.100 0.016 0.000 1.034 183 T CB 0.184 69.056 68.868 0.007 0.000 0.968 183 T HN -0.025 nan 8.240 nan 0.000 0.526 184 K N 0.000 120.416 120.400 0.027 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.304 56.287 0.028 0.000 0.838 184 K CB 0.000 32.516 32.500 0.027 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543