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 1zwi_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 1 Q CB 0.000 28.720 28.738 -0.029 0.000 1.108 2 V N 3.542 123.454 119.914 -0.002 0.000 2.536 2 V HA -0.174 3.946 4.120 0.000 0.000 0.287 2 V C 1.639 177.732 176.094 -0.002 0.000 0.979 2 V CA 1.209 63.513 62.300 0.006 0.000 1.161 2 V CB -0.632 31.194 31.823 0.006 0.000 0.915 2 V HN 0.694 nan 8.190 nan 0.000 0.467 3 Q N 3.778 123.582 119.800 0.006 0.000 2.123 3 Q HA 0.006 4.346 4.340 0.000 0.000 0.199 3 Q C -0.151 175.841 176.000 -0.013 0.000 0.966 3 Q CA 0.833 56.633 55.803 -0.006 0.000 0.845 3 Q CB 0.166 28.910 28.738 0.009 0.000 0.907 3 Q HN 0.532 nan 8.270 nan 0.000 0.439 4 L N 0.969 122.192 121.223 -0.001 0.000 2.356 4 L HA 0.285 4.625 4.340 0.000 0.000 0.277 4 L C -0.937 175.928 176.870 -0.008 0.000 0.996 4 L CA -0.039 54.789 54.840 -0.020 0.000 0.822 4 L CB 2.130 44.169 42.059 -0.033 0.000 1.256 4 L HN -0.051 nan 8.230 nan 0.000 0.413 5 Q N 3.681 123.468 119.800 -0.022 0.000 2.341 5 Q HA 0.576 4.916 4.340 0.000 0.000 0.268 5 Q C -1.234 174.758 176.000 -0.013 0.000 1.013 5 Q CA -0.596 55.200 55.803 -0.012 0.000 0.798 5 Q CB 2.369 31.097 28.738 -0.017 0.000 1.253 5 Q HN 0.529 nan 8.270 nan 0.000 0.457 6 Q N 1.976 121.777 119.800 0.002 0.000 2.387 6 Q HA 0.503 4.843 4.340 0.000 0.000 0.273 6 Q C -2.458 173.542 176.000 -0.000 0.000 1.089 6 Q CA -2.333 53.479 55.803 0.014 0.000 0.824 6 Q CB 1.507 30.270 28.738 0.042 0.000 1.367 6 Q HN 0.322 nan 8.270 nan 0.000 0.443 7 P HA -0.012 nan 4.420 nan 0.000 0.265 7 P C 0.714 177.992 177.300 -0.036 0.000 1.222 7 P CA 0.269 63.358 63.100 -0.018 0.000 0.767 7 P CB 0.605 32.298 31.700 -0.012 0.000 0.801 8 G N 3.162 111.929 108.800 -0.055 0.000 2.545 8 G HA2 -0.055 3.905 3.960 0.000 0.000 0.222 8 G HA3 -0.055 3.905 3.960 0.000 0.000 0.222 8 G C 0.484 175.324 174.900 -0.101 0.000 1.126 8 G CA 1.110 46.160 45.100 -0.084 0.000 0.754 8 G HN 0.811 nan 8.290 nan 0.000 0.583 9 A N -2.238 120.526 122.820 -0.094 0.000 2.586 9 A HA 0.694 5.014 4.320 0.000 0.000 0.290 9 A C -1.597 175.944 177.584 -0.072 0.000 1.086 9 A CA -0.649 51.330 52.037 -0.098 0.000 0.665 9 A CB 1.294 20.200 19.000 -0.157 0.000 1.279 9 A HN 0.046 nan 8.150 nan 0.000 0.423 10 E N -0.217 119.944 120.200 -0.065 0.000 2.335 10 E HA 0.477 4.827 4.350 0.000 0.000 0.280 10 E C -1.970 174.601 176.600 -0.049 0.000 0.918 10 E CA -0.580 55.791 56.400 -0.048 0.000 0.765 10 E CB 2.313 31.988 29.700 -0.043 0.000 1.218 10 E HN 0.585 nan 8.360 nan 0.000 0.425 11 L N 2.042 123.246 121.223 -0.033 0.000 2.317 11 L HA 0.628 4.968 4.340 0.000 0.000 0.281 11 L C -1.262 175.611 176.870 0.004 0.000 1.024 11 L CA -0.645 54.182 54.840 -0.020 0.000 0.810 11 L CB 1.722 43.781 42.059 -0.000 0.000 1.240 11 L HN 0.340 nan 8.230 nan 0.000 0.427 12 V N 3.894 123.819 119.914 0.018 0.000 2.851 12 V HA 0.462 4.582 4.120 0.000 0.000 0.307 12 V C -0.526 175.593 176.094 0.042 0.000 1.129 12 V CA -1.084 61.228 62.300 0.020 0.000 0.932 12 V CB 2.075 33.897 31.823 -0.001 0.000 1.024 12 V HN 0.674 nan 8.190 nan 0.000 0.426 13 K N 4.255 124.678 120.400 0.038 0.000 2.118 13 K HA 0.477 4.797 4.320 0.000 0.000 0.264 13 K C -2.458 174.159 176.600 0.029 0.000 1.000 13 K CA -1.643 54.670 56.287 0.043 0.000 0.929 13 K CB 1.126 33.648 32.500 0.037 0.000 1.021 13 K HN 0.437 nan 8.250 nan 0.000 0.463 14 P HA -0.141 nan 4.420 nan 0.000 0.267 14 P C 0.593 177.900 177.300 0.012 0.000 1.201 14 P CA 0.771 63.884 63.100 0.023 0.000 0.775 14 P CB 0.489 32.203 31.700 0.024 0.000 0.854 15 G N 0.572 109.376 108.800 0.006 0.000 2.284 15 G HA2 -0.271 3.689 3.960 0.000 0.000 0.261 15 G HA3 -0.271 3.689 3.960 0.000 0.000 0.261 15 G C 0.535 175.431 174.900 -0.008 0.000 0.997 15 G CA 0.500 45.599 45.100 -0.001 0.000 0.621 15 G HN 0.917 nan 8.290 nan 0.000 0.534 16 A N -0.344 122.473 122.820 -0.006 0.000 2.275 16 A HA 0.892 5.212 4.320 0.000 0.000 0.282 16 A C 0.789 178.357 177.584 -0.027 0.000 1.275 16 A CA 1.064 53.093 52.037 -0.013 0.000 0.842 16 A CB 0.673 19.670 19.000 -0.006 0.000 1.280 16 A HN 2.137 nan 8.150 nan 0.000 0.508 17 S N -2.108 113.571 115.700 -0.035 0.000 2.537 17 S HA 0.602 5.072 4.470 0.000 0.000 0.270 17 S C -1.016 173.549 174.600 -0.060 0.000 1.142 17 S CA -0.244 57.923 58.200 -0.055 0.000 0.870 17 S CB 0.995 64.160 63.200 -0.059 0.000 1.112 17 S HN 1.895 nan 8.310 nan 0.000 0.466 18 V N 1.315 121.178 119.914 -0.085 0.000 3.074 18 V HA 0.804 4.924 4.120 0.000 0.000 0.314 18 V C -1.351 174.679 176.094 -0.107 0.000 1.117 18 V CA -0.913 61.337 62.300 -0.085 0.000 1.014 18 V CB 2.136 33.904 31.823 -0.092 0.000 1.057 18 V HN 1.103 nan 8.190 nan 0.000 0.438 19 K N 4.314 124.668 120.400 -0.075 0.000 2.559 19 K HA 0.552 4.872 4.320 0.000 0.000 0.249 19 K C -1.238 175.339 176.600 -0.038 0.000 0.958 19 K CA -0.567 55.687 56.287 -0.056 0.000 0.901 19 K CB 1.166 33.670 32.500 0.008 0.000 1.124 19 K HN 0.698 nan 8.250 nan 0.000 0.437 20 L N 1.999 123.141 121.223 -0.136 0.000 2.439 20 L HA 0.443 4.783 4.340 0.000 0.000 0.259 20 L C 0.351 177.175 176.870 -0.077 0.000 1.129 20 L CA -0.575 54.197 54.840 -0.114 0.000 0.803 20 L CB 1.458 43.400 42.059 -0.196 0.000 1.161 20 L HN 0.700 nan 8.230 nan 0.000 0.462 21 S N -0.808 114.879 115.700 -0.021 0.000 2.595 21 S HA 0.599 5.069 4.470 0.000 0.000 0.281 21 S C -1.002 173.619 174.600 0.034 0.000 1.117 21 S CA -0.843 57.260 58.200 -0.163 0.000 0.873 21 S CB 1.947 65.002 63.200 -0.242 0.000 1.108 21 S HN 0.721 nan 8.310 nan 0.000 0.477 22 c N 2.918 121.471 118.600 -0.077 0.000 3.171 22 c HA 0.534 5.104 4.570 0.000 0.000 0.336 22 c C -0.757 173.262 174.090 -0.119 0.000 1.035 22 c CA -0.637 55.663 56.329 -0.048 0.000 1.361 22 c CB -0.686 41.780 42.510 -0.074 0.000 1.804 22 c HN 1.093 nan 8.230 nan 0.000 0.535 23 K N 4.248 124.587 120.400 -0.101 0.000 2.276 23 K HA 0.761 5.081 4.320 0.000 0.000 0.285 23 K C -0.083 176.481 176.600 -0.060 0.000 1.062 23 K CA -0.037 56.201 56.287 -0.082 0.000 0.918 23 K CB 1.391 33.856 32.500 -0.058 0.000 1.055 23 K HN 0.650 nan 8.250 nan 0.000 0.477 24 A N 2.694 125.481 122.820 -0.056 0.000 2.294 24 A HA 0.658 4.978 4.320 0.000 0.000 0.330 24 A C -0.652 176.903 177.584 -0.049 0.000 1.133 24 A CA -0.587 51.420 52.037 -0.051 0.000 0.836 24 A CB 0.965 19.933 19.000 -0.053 0.000 1.190 24 A HN 0.947 nan 8.150 nan 0.000 0.492 25 S N -0.551 115.116 115.700 -0.054 0.000 2.537 25 S HA 0.880 5.350 4.470 0.000 0.000 0.271 25 S C -0.129 174.419 174.600 -0.086 0.000 1.148 25 S CA 0.121 58.280 58.200 -0.067 0.000 0.868 25 S CB 1.064 64.229 63.200 -0.058 0.000 1.115 25 S HN 2.771 nan 8.310 nan 0.000 0.461 26 G N 0.889 109.613 108.800 -0.128 0.000 2.265 26 G HA2 0.030 3.990 3.960 0.000 0.000 0.246 26 G HA3 0.030 3.990 3.960 0.000 0.000 0.246 26 G C -1.429 173.337 174.900 -0.224 0.000 1.299 26 G CA -0.954 44.031 45.100 -0.192 0.000 1.117 26 G HN 0.918 nan 8.290 nan 0.000 0.485 27 Y N 2.916 123.096 120.300 -0.200 0.000 2.644 27 Y HA 0.375 4.925 4.550 0.000 0.000 0.354 27 Y C 1.533 177.004 175.900 -0.714 0.000 1.166 27 Y CA 0.403 58.254 58.100 -0.415 0.000 1.591 27 Y CB 0.089 38.344 38.460 -0.342 0.000 1.346 27 Y HN 0.606 nan 8.280 nan 0.000 0.497 28 T N 0.463 114.761 114.554 -0.428 0.000 2.882 28 T HA 0.592 4.942 4.350 0.000 0.000 0.287 28 T C -0.503 173.861 174.700 -0.559 0.000 0.992 28 T CA -0.518 61.340 62.100 -0.405 0.000 1.076 28 T CB 1.118 69.887 68.868 -0.165 0.000 0.961 28 T HN 0.201 nan 8.240 nan 0.000 0.490 29 F N -0.210 119.758 119.950 0.031 0.000 2.764 29 F HA 0.618 5.145 4.527 0.000 0.000 0.347 29 F C 1.775 177.564 175.800 -0.018 0.000 1.151 29 F CA -1.502 56.504 58.000 0.009 0.000 1.021 29 F CB 1.165 40.167 39.000 0.002 0.000 1.438 29 F HN 0.617 nan 8.300 nan 0.000 0.516 30 T N -1.430 113.247 114.554 0.206 0.000 3.051 30 T HA -0.026 4.324 4.350 0.000 0.000 0.255 30 T C 1.649 176.356 174.700 0.011 0.000 1.085 30 T CA 1.254 63.394 62.100 0.066 0.000 1.109 30 T CB -0.383 68.516 68.868 0.051 0.000 0.921 30 T HN 0.518 nan 8.240 nan 0.000 0.488 31 S N 0.515 116.257 115.700 0.071 0.000 2.561 31 S HA 0.069 4.539 4.470 0.000 0.000 0.225 31 S C 0.235 174.878 174.600 0.070 0.000 0.977 31 S CA -0.276 57.959 58.200 0.059 0.000 0.926 31 S CB -0.292 62.944 63.200 0.059 0.000 0.769 31 S HN 0.380 nan 8.310 nan 0.000 0.533 32 D N 1.828 122.256 120.400 0.046 0.000 2.383 32 D HA 0.239 4.879 4.640 0.000 0.000 0.252 32 D C -1.022 175.202 176.300 -0.128 0.000 1.166 32 D CA 0.229 54.259 54.000 0.051 0.000 0.879 32 D CB 0.380 41.219 40.800 0.065 0.000 1.164 32 D HN 0.428 nan 8.370 nan 0.000 0.462 33 W N 2.255 123.556 121.300 0.000 0.000 2.573 33 W HA 0.393 5.053 4.660 0.000 0.000 0.326 33 W C -0.140 176.326 176.519 -0.088 0.000 1.049 33 W CA -0.768 56.537 57.345 -0.066 0.000 1.220 33 W CB 1.115 30.507 29.460 -0.113 0.000 1.373 33 W HN 0.083 nan 8.180 nan 0.000 0.507 34 I N 4.379 124.978 120.570 0.048 0.000 2.354 34 I HA 0.226 4.396 4.170 0.000 0.000 0.292 34 I C 0.277 176.326 176.117 -0.112 0.000 0.989 34 I CA -0.954 60.327 61.300 -0.031 0.000 1.188 34 I CB 0.565 38.534 38.000 -0.052 0.000 1.342 34 I HN 0.447 nan 8.210 nan 0.000 0.457 35 H N 4.451 123.493 119.070 -0.046 0.000 2.595 35 H HA 0.364 4.920 4.556 0.000 0.000 0.346 35 H C -1.345 173.729 175.328 -0.424 0.000 1.181 35 H CA -0.341 55.711 56.048 0.007 0.000 1.242 35 H CB 1.955 31.910 29.762 0.322 0.000 1.652 35 H HN 0.477 nan 8.280 nan 0.000 0.548 36 W N 1.083 122.402 121.300 0.033 0.000 2.647 36 W HA 0.420 5.080 4.660 0.000 0.000 0.328 36 W C -0.961 175.556 176.519 -0.004 0.000 1.018 36 W CA -0.462 56.893 57.345 0.015 0.000 1.245 36 W CB 1.389 30.849 29.460 -0.001 0.000 1.356 36 W HN 0.135 nan 8.180 nan 0.000 0.443 37 V N 3.415 123.497 119.914 0.280 0.000 2.581 37 V HA 0.488 4.608 4.120 0.000 0.000 0.303 37 V C -0.192 176.089 176.094 0.311 0.000 1.041 37 V CA -1.463 61.000 62.300 0.272 0.000 0.907 37 V CB 1.728 33.727 31.823 0.295 0.000 0.994 37 V HN 0.401 nan 8.190 nan 0.000 0.442 38 K N 3.732 124.236 120.400 0.173 0.000 2.274 38 K HA 0.578 4.898 4.320 0.000 0.000 0.262 38 K C -0.809 175.763 176.600 -0.048 0.000 0.961 38 K CA -0.561 55.673 56.287 -0.089 0.000 0.833 38 K CB 1.543 33.960 32.500 -0.138 0.000 1.102 38 K HN 0.776 nan 8.250 nan 0.000 0.436 39 Q N 5.041 124.776 119.800 -0.108 0.000 2.394 39 Q HA 0.243 4.583 4.340 0.000 0.000 0.261 39 Q C -1.073 174.875 176.000 -0.086 0.000 1.023 39 Q CA -0.696 55.100 55.803 -0.011 0.000 0.720 39 Q CB 1.069 29.883 28.738 0.127 0.000 1.241 39 Q HN 0.564 nan 8.270 nan 0.000 0.483 40 R N 3.686 124.139 120.500 -0.078 0.000 2.594 40 R HA 0.227 4.567 4.340 0.000 0.000 0.272 40 R C -2.089 174.135 176.300 -0.128 0.000 1.074 40 R CA -1.427 54.591 56.100 -0.137 0.000 1.105 40 R CB 0.242 30.422 30.300 -0.201 0.000 1.008 40 R HN 0.529 nan 8.270 nan 0.000 0.472 41 P HA -0.167 nan 4.420 nan 0.000 0.261 41 P C 0.629 177.877 177.300 -0.086 0.000 1.173 41 P CA 1.062 64.110 63.100 -0.087 0.000 0.760 41 P CB 0.563 32.219 31.700 -0.072 0.000 0.783 42 G N 2.022 110.825 108.800 0.005 0.000 2.435 42 G HA2 -0.264 3.696 3.960 0.000 0.000 0.245 42 G HA3 -0.264 3.696 3.960 0.000 0.000 0.245 42 G C 0.425 175.445 174.900 0.200 0.000 1.073 42 G CA 0.350 45.500 45.100 0.083 0.000 0.638 42 G HN 0.748 nan 8.290 nan 0.000 0.521 43 H N 0.635 119.708 119.070 0.006 0.000 2.408 43 H HA 0.484 5.040 4.556 0.000 0.000 0.345 43 H C 1.372 176.703 175.328 0.005 0.000 1.547 43 H CA -0.715 55.337 56.048 0.008 0.000 1.447 43 H CB 0.637 30.406 29.762 0.012 0.000 1.686 43 H HN 0.444 nan 8.280 nan 0.000 0.625 44 G N -0.302 108.580 108.800 0.137 0.000 2.531 44 G HA2 0.394 4.354 3.960 0.000 0.000 0.281 44 G HA3 0.394 4.354 3.960 0.000 0.000 0.281 44 G C -0.471 174.476 174.900 0.079 0.000 1.382 44 G CA -0.774 44.367 45.100 0.069 0.000 1.045 44 G HN 0.348 nan 8.290 nan 0.000 0.533 45 L N -0.251 121.008 121.223 0.059 0.000 2.417 45 L HA 0.440 4.780 4.340 0.000 0.000 0.268 45 L C 0.316 177.266 176.870 0.133 0.000 1.158 45 L CA -0.072 54.821 54.840 0.089 0.000 0.819 45 L CB 1.056 43.155 42.059 0.067 0.000 1.112 45 L HN 0.526 nan 8.230 nan 0.000 0.458 46 E N 1.839 122.139 120.200 0.166 0.000 2.302 46 E HA 0.102 4.452 4.350 0.000 0.000 0.263 46 E C -1.593 175.170 176.600 0.271 0.000 0.897 46 E CA -0.725 55.797 56.400 0.204 0.000 0.809 46 E CB 1.035 30.828 29.700 0.156 0.000 1.270 46 E HN 0.488 nan 8.360 nan 0.000 0.410 47 W N 6.584 127.970 121.300 0.143 0.000 2.322 47 W HA 0.101 4.761 4.660 0.000 0.000 0.328 47 W C 0.109 176.757 176.519 0.216 0.000 1.395 47 W CA 0.374 57.826 57.345 0.178 0.000 1.267 47 W CB 0.436 29.999 29.460 0.172 0.000 1.259 47 W HN 0.653 nan 8.180 nan 0.000 0.560 48 I N 4.377 124.736 120.570 -0.352 0.000 2.947 48 I HA 0.413 4.583 4.170 0.000 0.000 0.263 48 I C 1.392 177.114 176.117 -0.657 0.000 1.130 48 I CA 0.572 61.716 61.300 -0.259 0.000 1.448 48 I CB -0.405 37.601 38.000 0.010 0.000 1.222 48 I HN 0.515 nan 8.210 nan 0.000 0.453 49 G N 0.960 109.062 108.800 -1.164 0.000 2.356 49 G HA2 0.456 4.416 3.960 0.000 0.000 0.294 49 G HA3 0.456 4.416 3.960 0.000 0.000 0.294 49 G C -1.930 172.691 174.900 -0.465 0.000 1.423 49 G CA -0.623 43.850 45.100 -1.045 0.000 0.806 49 G HN 0.212 nan 8.290 nan 0.000 0.527 50 E N -1.253 118.884 120.200 -0.105 0.000 2.393 50 E HA 0.810 5.160 4.350 0.000 0.000 0.273 50 E C -1.416 175.273 176.600 0.148 0.000 0.918 50 E CA -1.074 55.390 56.400 0.107 0.000 0.773 50 E CB 3.198 33.040 29.700 0.237 0.000 1.275 50 E HN 0.697 nan 8.360 nan 0.000 0.451 51 I N 1.364 122.061 120.570 0.211 0.000 2.775 51 I HA 0.414 4.584 4.170 0.000 0.000 0.295 51 I C -1.712 174.361 176.117 -0.073 0.000 1.287 51 I CA -1.101 60.272 61.300 0.122 0.000 1.029 51 I CB 2.034 40.094 38.000 0.100 0.000 1.282 51 I HN 0.786 nan 8.210 nan 0.000 0.426 52 I N 9.220 129.539 120.570 -0.418 0.000 2.306 52 I HA 0.427 4.597 4.170 0.000 0.000 0.288 52 I C -1.970 173.951 176.117 -0.326 0.000 1.036 52 I CA -2.261 58.566 61.300 -0.788 0.000 1.221 52 I CB 1.662 38.795 38.000 -1.445 0.000 1.385 52 I HN 0.476 nan 8.210 nan 0.000 0.472 53 P HA -0.226 nan 4.420 nan 0.000 0.214 53 P C 1.756 179.007 177.300 -0.082 0.000 1.169 53 P CA 2.106 65.150 63.100 -0.093 0.000 0.908 53 P CB 0.100 31.762 31.700 -0.063 0.000 0.791 54 S N -2.264 113.381 115.700 -0.092 0.000 2.392 54 S HA -0.269 4.201 4.470 0.000 0.000 0.232 54 S C 2.036 176.634 174.600 -0.004 0.000 1.041 54 S CA 1.635 59.809 58.200 -0.042 0.000 1.026 54 S CB -1.582 61.599 63.200 -0.031 0.000 0.845 54 S HN 0.198 nan 8.310 nan 0.000 0.465 55 Y N 1.359 121.568 120.300 -0.152 0.000 2.535 55 Y HA 0.419 4.969 4.550 0.000 0.000 0.266 55 Y C 1.734 177.581 175.900 -0.088 0.000 1.088 55 Y CA 0.408 58.442 58.100 -0.110 0.000 1.285 55 Y CB 0.435 38.821 38.460 -0.123 0.000 1.166 55 Y HN 0.418 nan 8.280 nan 0.000 0.525 56 G N 1.390 110.176 108.800 -0.022 0.000 2.141 56 G HA2 -0.305 3.655 3.960 0.000 0.000 0.242 56 G HA3 -0.305 3.655 3.960 0.000 0.000 0.242 56 G C 0.375 175.303 174.900 0.046 0.000 0.982 56 G CA 0.210 45.291 45.100 -0.033 0.000 0.662 56 G HN 0.410 nan 8.290 nan 0.000 0.527 57 R N 0.441 121.030 120.500 0.150 0.000 2.459 57 R HA 0.712 5.052 4.340 0.000 0.000 0.281 57 R C 0.021 176.397 176.300 0.126 0.000 1.050 57 R CA 0.352 56.566 56.100 0.190 0.000 1.055 57 R CB 0.870 31.346 30.300 0.294 0.000 1.045 57 R HN 0.772 nan 8.270 nan 0.000 0.495 58 A N 3.680 126.563 122.820 0.104 0.000 2.449 58 A HA 0.508 4.828 4.320 0.000 0.000 0.302 58 A C -1.452 176.024 177.584 -0.179 0.000 1.048 58 A CA -0.959 51.060 52.037 -0.031 0.000 0.708 58 A CB 1.644 20.581 19.000 -0.106 0.000 1.274 58 A HN 0.797 nan 8.150 nan 0.000 0.410 59 N N 0.173 118.697 118.700 -0.294 0.000 2.240 59 N HA 0.659 5.399 4.740 0.000 0.000 0.302 59 N C -1.768 173.435 175.510 -0.512 0.000 1.106 59 N CA -0.008 52.915 53.050 -0.212 0.000 0.778 59 N CB 1.654 40.222 38.487 0.134 0.000 1.431 59 N HN 0.583 nan 8.380 nan 0.000 0.479 60 Y N -0.501 119.896 120.300 0.162 0.000 2.536 60 Y HA 0.293 4.843 4.550 0.000 0.000 0.347 60 Y C 0.501 176.521 175.900 0.201 0.000 1.000 60 Y CA -1.191 56.938 58.100 0.048 0.000 1.051 60 Y CB 1.024 39.494 38.460 0.016 0.000 1.259 60 Y HN 0.413 nan 8.280 nan 0.000 0.468 61 N N 2.147 121.026 118.700 0.299 0.000 2.406 61 N HA -0.036 4.704 4.740 0.000 0.000 0.274 61 N C 0.725 176.408 175.510 0.288 0.000 1.249 61 N CA 0.077 53.393 53.050 0.444 0.000 0.951 61 N CB 0.377 39.123 38.487 0.433 0.000 1.241 61 N HN 0.799 nan 8.380 nan 0.000 0.485 62 E N 2.861 123.218 120.200 0.262 0.000 2.409 62 E HA -0.143 4.207 4.350 0.000 0.000 0.198 62 E C 0.739 177.423 176.600 0.139 0.000 1.024 62 E CA 0.801 57.308 56.400 0.178 0.000 0.861 62 E CB 0.078 29.872 29.700 0.155 0.000 0.788 62 E HN 0.462 nan 8.360 nan 0.000 0.521 63 K N 1.041 121.533 120.400 0.153 0.000 2.217 63 K HA 0.027 4.347 4.320 0.000 0.000 0.202 63 K C 1.435 178.099 176.600 0.107 0.000 1.051 63 K CA 0.828 57.187 56.287 0.120 0.000 0.952 63 K CB -0.191 32.386 32.500 0.127 0.000 0.736 63 K HN 0.427 nan 8.250 nan 0.000 0.453 64 I N -1.622 119.020 120.570 0.120 0.000 2.607 64 I HA 0.217 4.387 4.170 0.000 0.000 0.305 64 I C 0.015 176.178 176.117 0.076 0.000 0.995 64 I CA -1.005 60.354 61.300 0.098 0.000 1.148 64 I CB 1.225 39.293 38.000 0.112 0.000 1.323 64 I HN -0.185 nan 8.210 nan 0.000 0.461 65 Q N 3.961 123.796 119.800 0.058 0.000 2.264 65 Q HA -0.037 4.303 4.340 0.000 0.000 0.296 65 Q C -0.365 175.647 176.000 0.020 0.000 1.103 65 Q CA 0.588 56.413 55.803 0.035 0.000 0.967 65 Q CB 0.522 29.279 28.738 0.031 0.000 1.090 65 Q HN 0.556 nan 8.270 nan 0.000 0.379 66 K N 4.626 125.022 120.400 -0.005 0.000 2.336 66 K HA -0.002 4.318 4.320 0.000 0.000 0.290 66 K C 0.366 176.911 176.600 -0.091 0.000 1.067 66 K CA 0.343 56.595 56.287 -0.058 0.000 0.962 66 K CB 0.398 32.831 32.500 -0.112 0.000 1.008 66 K HN 0.427 nan 8.250 nan 0.000 0.467 67 K N 2.244 122.592 120.400 -0.085 0.000 2.436 67 K HA 0.135 4.455 4.320 0.000 0.000 0.198 67 K C 0.333 176.845 176.600 -0.147 0.000 1.174 67 K CA -0.095 56.135 56.287 -0.095 0.000 0.951 67 K CB 0.920 33.391 32.500 -0.048 0.000 1.040 67 K HN 0.579 nan 8.250 nan 0.000 0.536 68 A N 1.488 124.210 122.820 -0.163 0.000 2.304 68 A HA 0.449 4.769 4.320 0.000 0.000 0.271 68 A C -0.340 177.084 177.584 -0.267 0.000 1.091 68 A CA 0.237 52.160 52.037 -0.189 0.000 0.812 68 A CB 0.681 19.607 19.000 -0.123 0.000 1.056 68 A HN 0.041 nan 8.150 nan 0.000 0.489 69 T N 1.989 116.445 114.554 -0.164 0.000 3.170 69 T HA 0.445 4.795 4.350 0.000 0.000 0.315 69 T C -0.682 174.037 174.700 0.033 0.000 0.967 69 T CA -0.245 61.806 62.100 -0.082 0.000 1.024 69 T CB 0.351 69.150 68.868 -0.115 0.000 1.018 69 T HN 0.497 nan 8.240 nan 0.000 0.449 70 L N 3.440 124.795 121.223 0.219 0.000 2.325 70 L HA 0.814 5.154 4.340 0.000 0.000 0.279 70 L C 0.432 177.375 176.870 0.122 0.000 1.054 70 L CA -0.759 54.145 54.840 0.107 0.000 0.804 70 L CB 1.340 43.463 42.059 0.105 0.000 1.200 70 L HN 0.654 nan 8.230 nan 0.000 0.436 71 T N -0.427 114.208 114.554 0.136 0.000 2.816 71 T HA 0.849 5.199 4.350 0.000 0.000 0.299 71 T C -0.715 174.130 174.700 0.242 0.000 1.230 71 T CA -0.821 61.359 62.100 0.133 0.000 1.007 71 T CB 2.242 71.143 68.868 0.055 0.000 1.289 71 T HN 0.762 nan 8.240 nan 0.000 0.508 72 A N 0.170 123.104 122.820 0.190 0.000 2.569 72 A HA 0.820 5.140 4.320 0.000 0.000 0.290 72 A C -1.775 175.924 177.584 0.192 0.000 1.136 72 A CA -0.639 51.547 52.037 0.249 0.000 0.710 72 A CB 1.805 20.884 19.000 0.132 0.000 1.303 72 A HN 0.849 nan 8.150 nan 0.000 0.413 73 D N 0.568 121.106 120.400 0.230 0.000 2.330 73 D HA 0.181 4.822 4.640 0.000 0.000 0.249 73 D C 0.352 176.711 176.300 0.097 0.000 1.306 73 D CA -0.431 53.659 54.000 0.149 0.000 0.956 73 D CB 0.665 41.598 40.800 0.222 0.000 1.261 73 D HN 0.439 nan 8.370 nan 0.000 0.544 74 K N 0.777 121.204 120.400 0.046 0.000 2.023 74 K HA -0.265 4.055 4.320 0.000 0.000 0.227 74 K C 1.949 178.563 176.600 0.023 0.000 1.054 74 K CA 2.151 58.451 56.287 0.022 0.000 0.977 74 K CB -1.171 31.331 32.500 0.002 0.000 0.733 74 K HN 0.539 nan 8.250 nan 0.000 0.451 75 S N 1.494 117.206 115.700 0.021 0.000 2.369 75 S HA -0.204 4.266 4.470 0.000 0.000 0.225 75 S C 2.268 176.883 174.600 0.025 0.000 1.043 75 S CA 2.507 60.718 58.200 0.017 0.000 1.074 75 S CB -0.933 62.276 63.200 0.014 0.000 0.962 75 S HN 0.454 nan 8.310 nan 0.000 0.433 76 S N 0.705 116.432 115.700 0.046 0.000 2.515 76 S HA 0.166 4.636 4.470 0.000 0.000 0.231 76 S C 0.855 175.479 174.600 0.041 0.000 0.987 76 S CA 0.549 58.781 58.200 0.053 0.000 0.936 76 S CB -0.732 62.526 63.200 0.095 0.000 0.766 76 S HN 0.747 nan 8.310 nan 0.000 0.528 77 S N 0.709 116.432 115.700 0.039 0.000 3.749 77 S HA -0.115 4.355 4.470 0.000 0.000 0.348 77 S C -0.120 174.482 174.600 0.003 0.000 1.045 77 S CA 0.839 59.047 58.200 0.014 0.000 1.051 77 S CB -2.173 61.020 63.200 -0.012 0.000 0.898 77 S HN 0.769 nan 8.310 nan 0.000 0.472 78 T N 1.464 116.041 114.554 0.038 0.000 2.841 78 T HA 0.730 5.080 4.350 0.000 0.000 0.283 78 T C 0.049 174.685 174.700 -0.107 0.000 1.000 78 T CA 0.118 62.164 62.100 -0.090 0.000 0.977 78 T CB 1.861 70.638 68.868 -0.152 0.000 0.979 78 T HN 0.558 nan 8.240 nan 0.000 0.446 79 A N 2.690 125.384 122.820 -0.210 0.000 2.312 79 A HA 0.889 5.209 4.320 0.000 0.000 0.328 79 A C -1.214 176.218 177.584 -0.255 0.000 1.158 79 A CA -0.565 51.480 52.037 0.015 0.000 0.821 79 A CB 0.406 19.540 19.000 0.223 0.000 1.170 79 A HN 0.689 nan 8.150 nan 0.000 0.490 80 F N 0.649 120.681 119.950 0.137 0.000 2.540 80 F HA 0.592 5.119 4.527 0.000 0.000 0.317 80 F C 0.043 175.691 175.800 -0.253 0.000 1.104 80 F CA -0.496 57.487 58.000 -0.028 0.000 0.913 80 F CB 2.313 41.288 39.000 -0.041 0.000 1.170 80 F HN 0.522 nan 8.300 nan 0.000 0.450 81 M N 3.507 122.861 119.600 -0.409 0.000 2.078 81 M HA 0.383 4.863 4.480 0.000 0.000 0.320 81 M C -1.047 175.033 176.300 -0.368 0.000 0.969 81 M CA -0.868 54.052 55.300 -0.634 0.000 0.929 81 M CB 1.143 32.925 32.600 -1.363 0.000 1.504 81 M HN 0.641 nan 8.290 nan 0.000 0.419 82 Q N 5.467 125.130 119.800 -0.228 0.000 2.441 82 Q HA 0.406 4.746 4.340 0.000 0.000 0.234 82 Q C -1.847 174.036 176.000 -0.195 0.000 1.078 82 Q CA 0.138 55.838 55.803 -0.172 0.000 0.907 82 Q CB 0.171 28.842 28.738 -0.111 0.000 1.269 82 Q HN 0.822 nan 8.270 nan 0.000 0.502 83 L N 3.044 124.132 121.223 -0.224 0.000 2.265 83 L HA 0.493 4.833 4.340 0.000 0.000 0.288 83 L C -0.011 176.774 176.870 -0.141 0.000 1.058 83 L CA -0.507 54.209 54.840 -0.207 0.000 0.809 83 L CB 1.047 42.937 42.059 -0.282 0.000 1.179 83 L HN 0.723 nan 8.230 nan 0.000 0.429 84 S N 0.584 116.218 115.700 -0.110 0.000 2.568 84 S HA 0.545 5.015 4.470 0.000 0.000 0.293 84 S C -0.152 174.414 174.600 -0.057 0.000 1.089 84 S CA -0.710 57.443 58.200 -0.079 0.000 0.945 84 S CB 1.898 65.052 63.200 -0.075 0.000 1.077 84 S HN 0.554 nan 8.310 nan 0.000 0.485 85 S N 0.867 116.542 115.700 -0.041 0.000 3.527 85 S HA -0.113 4.357 4.470 0.000 0.000 0.409 85 S C -0.016 174.573 174.600 -0.017 0.000 0.900 85 S CA 0.345 58.530 58.200 -0.025 0.000 1.320 85 S CB -2.024 61.161 63.200 -0.025 0.000 0.915 85 S HN 0.674 nan 8.310 nan 0.000 0.575 86 L N 1.093 122.308 121.223 -0.012 0.000 2.448 86 L HA 0.757 5.098 4.340 0.000 0.000 0.258 86 L C 1.154 178.034 176.870 0.017 0.000 1.104 86 L CA -0.368 54.474 54.840 0.003 0.000 0.800 86 L CB 1.062 43.121 42.059 0.001 0.000 1.241 86 L HN 0.621 nan 8.230 nan 0.000 0.472 87 T N -4.493 110.079 114.554 0.030 0.000 2.618 87 T HA 0.191 4.541 4.350 0.000 0.000 0.286 87 T C 0.810 175.538 174.700 0.047 0.000 1.027 87 T CA 0.027 62.148 62.100 0.035 0.000 1.063 87 T CB 0.998 69.885 68.868 0.032 0.000 1.440 87 T HN 0.565 nan 8.240 nan 0.000 0.505 88 S N -0.049 115.679 115.700 0.046 0.000 2.402 88 S HA -0.109 4.361 4.470 0.000 0.000 0.229 88 S C 1.543 176.173 174.600 0.049 0.000 1.021 88 S CA 1.298 59.529 58.200 0.052 0.000 0.974 88 S CB -0.923 62.306 63.200 0.048 0.000 0.800 88 S HN 0.761 nan 8.310 nan 0.000 0.484 89 E N 1.515 121.743 120.200 0.046 0.000 2.160 89 E HA -0.134 4.216 4.350 0.000 0.000 0.195 89 E C 1.016 177.653 176.600 0.062 0.000 0.991 89 E CA 1.299 57.727 56.400 0.047 0.000 0.810 89 E CB -0.216 29.513 29.700 0.049 0.000 0.742 89 E HN 0.629 nan 8.360 nan 0.000 0.466 90 D N 0.643 121.091 120.400 0.081 0.000 2.349 90 D HA -0.026 4.614 4.640 0.000 0.000 0.224 90 D C 0.045 176.459 176.300 0.191 0.000 1.029 90 D CA 0.341 54.423 54.000 0.137 0.000 0.879 90 D CB 0.132 40.998 40.800 0.110 0.000 0.906 90 D HN 0.039 nan 8.370 nan 0.000 0.528 91 S N 0.220 115.989 115.700 0.115 0.000 2.452 91 S HA 0.725 5.195 4.470 0.000 0.000 0.284 91 S C 0.035 174.655 174.600 0.034 0.000 1.171 91 S CA -0.698 57.570 58.200 0.112 0.000 1.064 91 S CB 2.285 65.530 63.200 0.075 0.000 0.967 91 S HN 0.233 nan 8.310 nan 0.000 0.484 92 A N 2.558 125.388 122.820 0.016 0.000 2.457 92 A HA 0.634 4.954 4.320 0.000 0.000 0.305 92 A C -1.234 176.244 177.584 -0.177 0.000 1.110 92 A CA -0.826 51.124 52.037 -0.144 0.000 0.616 92 A CB 0.203 19.041 19.000 -0.268 0.000 1.371 92 A HN 0.860 nan 8.150 nan 0.000 0.525 93 V N 0.872 120.640 119.914 -0.243 0.000 2.461 93 V HA 0.397 4.517 4.120 0.000 0.000 0.275 93 V C -1.151 174.731 176.094 -0.352 0.000 1.047 93 V CA 0.254 62.398 62.300 -0.260 0.000 0.955 93 V CB 0.218 31.846 31.823 -0.325 0.000 0.988 93 V HN 0.598 nan 8.190 nan 0.000 0.471 94 Y N 4.630 124.843 120.300 -0.145 0.000 2.356 94 Y HA 0.549 5.099 4.550 0.000 0.000 0.334 94 Y C -0.117 175.795 175.900 0.020 0.000 0.958 94 Y CA -0.452 57.669 58.100 0.036 0.000 1.196 94 Y CB 0.989 39.526 38.460 0.128 0.000 1.137 94 Y HN 0.536 nan 8.280 nan 0.000 0.485 95 Y N 1.850 122.324 120.300 0.291 0.000 2.432 95 Y HA 0.584 5.134 4.550 0.000 0.000 0.322 95 Y C 0.409 176.311 175.900 0.003 0.000 1.246 95 Y CA -1.042 57.172 58.100 0.190 0.000 1.268 95 Y CB 1.207 39.832 38.460 0.276 0.000 1.276 95 Y HN 0.634 nan 8.280 nan 0.000 0.499 96 c N 0.152 118.689 118.600 -0.105 0.000 2.626 96 c HA 1.014 5.584 4.570 0.000 0.000 0.310 96 c C -0.467 173.383 174.090 -0.401 0.000 1.191 96 c CA -0.892 55.002 56.329 -0.724 0.000 1.517 96 c CB 0.494 42.160 42.510 -1.407 0.000 2.102 96 c HN 1.041 nan 8.230 nan 0.000 0.479 97 A N 2.609 125.143 122.820 -0.477 0.000 2.527 97 A HA 0.937 5.257 4.320 0.000 0.000 0.293 97 A C -0.883 176.608 177.584 -0.155 0.000 1.117 97 A CA -0.750 51.024 52.037 -0.439 0.000 0.723 97 A CB 1.466 19.823 19.000 -1.071 0.000 1.313 97 A HN 1.128 nan 8.150 nan 0.000 0.411 98 R N 1.194 121.653 120.500 -0.067 0.000 2.338 98 R HA 0.477 4.817 4.340 0.000 0.000 0.317 98 R C -1.184 175.185 176.300 0.115 0.000 0.968 98 R CA -0.201 55.927 56.100 0.046 0.000 0.849 98 R CB 1.128 31.444 30.300 0.026 0.000 1.128 98 R HN 0.772 nan 8.270 nan 0.000 0.448 99 E N 4.854 125.170 120.200 0.193 0.000 2.199 99 E HA 0.198 4.548 4.350 0.000 0.000 0.265 99 E C -0.735 175.934 176.600 0.114 0.000 0.882 99 E CA -0.627 55.821 56.400 0.081 0.000 0.759 99 E CB 1.259 31.030 29.700 0.119 0.000 1.148 99 E HN 0.632 nan 8.360 nan 0.000 0.412 100 R N 2.446 122.940 120.500 -0.010 0.000 4.263 100 R HA 0.163 4.503 4.340 0.000 0.000 0.248 100 R C 0.964 177.270 176.300 0.011 0.000 1.796 100 R CA 0.495 56.631 56.100 0.060 0.000 1.518 100 R CB -0.186 30.154 30.300 0.067 0.000 1.342 100 R HN 0.844 nan 8.270 nan 0.000 0.706 101 G N 1.943 110.804 108.800 0.102 0.000 2.200 101 G HA2 -0.340 3.620 3.960 0.000 0.000 0.268 101 G HA3 -0.340 3.620 3.960 0.000 0.000 0.268 101 G C 0.196 175.001 174.900 -0.158 0.000 0.986 101 G CA 1.084 46.205 45.100 0.034 0.000 0.677 101 G HN 0.628 nan 8.290 nan 0.000 0.532 102 D N -1.539 118.682 120.400 -0.300 0.000 2.424 102 D HA 0.433 5.073 4.640 0.000 0.000 0.220 102 D C 1.732 177.752 176.300 -0.467 0.000 1.150 102 D CA 0.456 54.242 54.000 -0.358 0.000 0.831 102 D CB -0.210 40.381 40.800 -0.349 0.000 0.981 102 D HN 1.328 nan 8.370 nan 0.000 0.500 103 G N 0.000 108.498 108.800 -0.503 0.000 2.268 103 G HA2 -0.287 3.673 3.960 0.000 0.000 0.240 103 G HA3 -0.287 3.673 3.960 0.000 0.000 0.240 103 G C 0.058 174.595 174.900 -0.605 0.000 1.010 103 G CA 0.332 45.136 45.100 -0.492 0.000 0.618 103 G HN 0.530 nan 8.290 nan 0.000 0.516 104 Y N -0.411 119.640 120.300 -0.416 0.000 2.528 104 Y HA 0.793 5.343 4.550 0.000 0.000 0.335 104 Y C -0.283 175.315 175.900 -0.504 0.000 1.093 104 Y CA -3.511 54.321 58.100 -0.447 0.000 1.134 104 Y CB 0.707 39.072 38.460 -0.157 0.000 1.253 104 Y HN 0.026 nan 8.280 nan 0.000 0.478 105 F N 1.445 121.454 119.950 0.099 0.000 2.350 105 F HA 0.605 5.132 4.527 0.000 0.000 0.365 105 F C 1.020 176.898 175.800 0.130 0.000 1.122 105 F CA -0.425 57.509 58.000 -0.110 0.000 1.139 105 F CB 1.139 39.764 39.000 -0.624 0.000 1.220 105 F HN 0.859 nan 8.300 nan 0.000 0.499 106 A N 2.510 125.520 122.820 0.317 0.000 1.970 106 A HA 0.192 4.512 4.320 0.000 0.000 0.216 106 A C 0.505 178.247 177.584 0.263 0.000 1.170 106 A CA 0.711 52.941 52.037 0.322 0.000 0.645 106 A CB 0.154 19.347 19.000 0.322 0.000 0.816 106 A HN 0.494 nan 8.150 nan 0.000 0.447 107 V N -1.001 119.015 119.914 0.171 0.000 2.760 107 V HA 0.588 4.708 4.120 0.000 0.000 0.309 107 V C -2.059 174.088 176.094 0.087 0.000 1.077 107 V CA -0.934 61.480 62.300 0.189 0.000 0.910 107 V CB 1.695 33.591 31.823 0.123 0.000 1.008 107 V HN 0.476 nan 8.190 nan 0.000 0.424 108 W N 2.993 124.308 121.300 0.026 0.000 2.781 108 W HA 0.790 5.450 4.660 0.000 0.000 0.345 108 W C 0.567 177.097 176.519 0.020 0.000 1.085 108 W CA -0.523 56.816 57.345 -0.010 0.000 1.198 108 W CB 1.644 31.050 29.460 -0.089 0.000 1.423 108 W HN 0.811 nan 8.180 nan 0.000 0.532 109 G N 0.176 109.145 108.800 0.282 0.000 2.537 109 G HA2 0.450 4.410 3.960 0.000 0.000 0.273 109 G HA3 0.450 4.410 3.960 0.000 0.000 0.273 109 G C 0.604 175.674 174.900 0.284 0.000 1.189 109 G CA -0.168 45.047 45.100 0.192 0.000 0.881 109 G HN 0.750 nan 8.290 nan 0.000 0.535 110 A N -0.386 122.530 122.820 0.159 0.000 2.216 110 A HA 0.479 4.799 4.320 0.000 0.000 0.214 110 A C 1.615 179.239 177.584 0.065 0.000 1.160 110 A CA 1.430 53.547 52.037 0.134 0.000 0.725 110 A CB -1.044 17.987 19.000 0.051 0.000 0.784 110 A HN 2.587 nan 8.150 nan 0.000 0.472 111 G N -2.222 106.583 108.800 0.008 0.000 2.731 111 G HA2 -0.010 3.950 3.960 0.000 0.000 0.686 111 G HA3 -0.010 3.950 3.960 0.000 0.000 0.686 111 G C -0.358 174.437 174.900 -0.176 0.000 1.395 111 G CA -0.240 44.670 45.100 -0.317 0.000 0.870 111 G HN 0.720 nan 8.290 nan 0.000 0.591 112 T N 2.162 116.640 114.554 -0.127 0.000 2.815 112 T HA 0.596 4.946 4.350 0.000 0.000 0.289 112 T C 0.460 175.137 174.700 -0.039 0.000 1.000 112 T CA -0.015 62.057 62.100 -0.046 0.000 0.958 112 T CB 1.293 70.183 68.868 0.035 0.000 0.944 112 T HN 0.794 nan 8.240 nan 0.000 0.442 113 T N 3.414 117.920 114.554 -0.081 0.000 2.814 113 T HA 0.373 4.723 4.350 0.000 0.000 0.297 113 T C 0.088 174.770 174.700 -0.029 0.000 0.956 113 T CA -0.275 61.781 62.100 -0.074 0.000 1.123 113 T CB 0.406 69.199 68.868 -0.125 0.000 0.902 113 T HN 0.297 nan 8.240 nan 0.000 0.528 114 V N 4.533 124.470 119.914 0.038 0.000 2.444 114 V HA 0.439 4.559 4.120 0.000 0.000 0.294 114 V C 0.190 176.303 176.094 0.033 0.000 1.022 114 V CA -0.771 61.560 62.300 0.052 0.000 0.850 114 V CB 2.024 33.934 31.823 0.144 0.000 0.992 114 V HN 0.969 nan 8.190 nan 0.000 0.426 115 T N 4.100 118.645 114.554 -0.014 0.000 2.823 115 T HA 0.574 4.924 4.350 0.000 0.000 0.279 115 T C -0.396 174.322 174.700 0.029 0.000 0.998 115 T CA -0.489 61.606 62.100 -0.008 0.000 0.994 115 T CB 1.870 70.669 68.868 -0.114 0.000 0.960 115 T HN 0.293 nan 8.240 nan 0.000 0.448 116 V N 2.899 122.855 119.914 0.069 0.000 2.266 116 V HA 0.646 4.766 4.120 0.000 0.000 0.271 116 V C 0.019 176.181 176.094 0.112 0.000 1.032 116 V CA -0.283 62.062 62.300 0.076 0.000 0.806 116 V CB 0.638 32.499 31.823 0.063 0.000 1.052 116 V HN 0.969 nan 8.190 nan 0.000 0.449 117 S N 2.688 118.476 115.700 0.147 0.000 2.705 117 S HA 0.549 5.019 4.470 0.000 0.000 0.280 117 S C 0.837 175.525 174.600 0.147 0.000 1.174 117 S CA 0.049 58.356 58.200 0.178 0.000 0.823 117 S CB 2.409 65.809 63.200 0.334 0.000 1.162 117 S HN 0.400 nan 8.310 nan 0.000 0.487 118 S N 0.746 116.511 115.700 0.108 0.000 2.483 118 S HA 0.399 4.869 4.470 0.000 0.000 0.221 118 S C 0.788 175.436 174.600 0.079 0.000 1.030 118 S CA 0.325 58.568 58.200 0.073 0.000 0.925 118 S CB -0.167 63.052 63.200 0.032 0.000 0.795 118 S HN 1.003 nan 8.310 nan 0.000 0.511 119 A N 3.068 125.923 122.820 0.058 0.000 2.567 119 A HA 0.252 4.572 4.320 0.000 0.000 0.240 119 A C 0.402 178.087 177.584 0.169 0.000 1.053 119 A CA -0.137 51.886 52.037 -0.024 0.000 0.755 119 A CB -0.051 18.697 19.000 -0.419 0.000 0.978 119 A HN 0.378 nan 8.150 nan 0.000 0.507 120 K N 1.812 122.279 120.400 0.111 0.000 2.138 120 K HA 0.511 4.831 4.320 0.000 0.000 0.251 120 K C 0.019 176.780 176.600 0.268 0.000 1.015 120 K CA -0.324 56.062 56.287 0.165 0.000 0.917 120 K CB -0.495 32.058 32.500 0.089 0.000 1.021 120 K HN 0.405 nan 8.250 nan 0.000 0.485 121 T N 1.325 116.016 114.554 0.228 0.000 2.932 121 T HA 0.227 4.577 4.350 0.000 0.000 0.312 121 T C -0.387 174.430 174.700 0.195 0.000 1.071 121 T CA -0.072 62.176 62.100 0.246 0.000 1.128 121 T CB 0.123 69.091 68.868 0.168 0.000 0.984 121 T HN 0.573 nan 8.240 nan 0.000 0.549 122 T N 4.771 119.449 114.554 0.208 0.000 3.355 122 T HA 0.341 4.691 4.350 0.000 0.000 0.324 122 T C -2.686 172.007 174.700 -0.012 0.000 0.932 122 T CA -0.971 61.194 62.100 0.108 0.000 1.032 122 T CB 1.654 70.599 68.868 0.128 0.000 1.027 122 T HN 0.367 nan 8.240 nan 0.000 0.456 123 P HA 0.178 nan 4.420 nan 0.000 0.268 123 P C -2.526 174.658 177.300 -0.194 0.000 1.208 123 P CA -1.014 61.925 63.100 -0.267 0.000 0.777 123 P CB -0.073 31.549 31.700 -0.130 0.000 0.875 124 P HA 0.121 nan 4.420 nan 0.000 0.275 124 P C -0.648 176.591 177.300 -0.102 0.000 1.266 124 P CA -0.216 62.847 63.100 -0.061 0.000 0.793 124 P CB 0.583 32.208 31.700 -0.125 0.000 1.074 125 S N -0.403 115.217 115.700 -0.134 0.000 2.756 125 S HA 0.330 4.800 4.470 0.000 0.000 0.303 125 S C -0.410 173.848 174.600 -0.570 0.000 1.135 125 S CA -0.600 57.375 58.200 -0.375 0.000 1.066 125 S CB 0.786 63.736 63.200 -0.416 0.000 1.008 125 S HN 0.181 nan 8.310 nan 0.000 0.482 126 V N 4.506 124.138 119.914 -0.470 0.000 2.348 126 V HA 0.417 4.537 4.120 0.000 0.000 0.270 126 V C -1.186 174.728 176.094 -0.301 0.000 1.037 126 V CA -0.558 61.549 62.300 -0.322 0.000 0.872 126 V CB -0.394 31.331 31.823 -0.163 0.000 1.002 126 V HN 0.730 nan 8.190 nan 0.000 0.464 127 Y N 5.320 125.653 120.300 0.054 0.000 2.335 127 Y HA 0.559 5.109 4.550 0.000 0.000 0.338 127 Y C -2.112 173.834 175.900 0.077 0.000 0.977 127 Y CA -3.316 54.819 58.100 0.059 0.000 1.114 127 Y CB 1.401 39.895 38.460 0.057 0.000 1.182 127 Y HN 0.460 nan 8.280 nan 0.000 0.463 128 P HA 0.201 nan 4.420 nan 0.000 0.272 128 P C -0.850 176.562 177.300 0.186 0.000 1.248 128 P CA -0.024 63.195 63.100 0.199 0.000 0.799 128 P CB 0.635 32.446 31.700 0.184 0.000 0.997 129 L N -0.169 121.157 121.223 0.172 0.000 2.549 129 L HA 0.524 4.864 4.340 0.000 0.000 0.260 129 L C -0.547 176.378 176.870 0.091 0.000 1.109 129 L CA -0.472 54.445 54.840 0.128 0.000 0.900 129 L CB 1.106 43.239 42.059 0.124 0.000 1.119 129 L HN 0.328 nan 8.230 nan 0.000 0.471 130 A N 2.626 125.518 122.820 0.120 0.000 2.320 130 A HA 0.992 5.312 4.320 0.000 0.000 0.334 130 A C -2.378 175.277 177.584 0.118 0.000 1.147 130 A CA -1.349 50.774 52.037 0.144 0.000 0.820 130 A CB 0.724 19.926 19.000 0.338 0.000 1.218 130 A HN 0.375 nan 8.150 nan 0.000 0.482 131 P HA 0.321 nan 4.420 nan 0.000 0.273 131 P C 0.349 177.707 177.300 0.098 0.000 1.252 131 P CA 0.123 63.277 63.100 0.090 0.000 0.809 131 P CB 0.339 32.100 31.700 0.101 0.000 1.017 132 G N -1.343 107.500 108.800 0.071 0.000 2.441 132 G HA2 0.340 4.300 3.960 0.000 0.000 0.334 132 G HA3 0.340 4.300 3.960 0.000 0.000 0.334 132 G C 0.814 175.748 174.900 0.057 0.000 1.161 132 G CA -0.392 44.743 45.100 0.058 0.000 0.935 132 G HN 0.338 nan 8.290 nan 0.000 0.488 133 S N 0.952 116.680 115.700 0.047 0.000 2.369 133 S HA -0.260 4.210 4.470 0.000 0.000 0.225 133 S C 2.784 177.405 174.600 0.035 0.000 1.043 133 S CA 1.903 60.127 58.200 0.040 0.000 1.074 133 S CB -0.452 62.765 63.200 0.028 0.000 0.962 133 S HN 0.940 nan 8.310 nan 0.000 0.433 134 A N 1.279 124.116 122.820 0.028 0.000 2.131 134 A HA 0.270 4.590 4.320 0.000 0.000 0.220 134 A C 1.312 178.912 177.584 0.027 0.000 1.158 134 A CA 0.978 53.029 52.037 0.024 0.000 0.665 134 A CB -0.794 18.217 19.000 0.019 0.000 0.795 134 A HN 0.539 nan 8.150 nan 0.000 0.460 135 A N 1.972 124.813 122.820 0.034 0.000 2.618 135 A HA 0.347 4.667 4.320 0.000 0.000 0.293 135 A C 0.718 178.325 177.584 0.038 0.000 1.413 135 A CA -0.213 51.845 52.037 0.036 0.000 1.074 135 A CB -0.365 18.661 19.000 0.044 0.000 1.087 135 A HN 0.584 nan 8.150 nan 0.000 0.553 136 Q N 2.709 122.527 119.800 0.029 0.000 2.281 136 Q HA 0.139 4.479 4.340 0.000 0.000 0.267 136 Q C -0.024 175.994 176.000 0.031 0.000 1.053 136 Q CA 0.310 56.130 55.803 0.029 0.000 0.905 136 Q CB 0.322 29.073 28.738 0.021 0.000 1.195 136 Q HN 0.492 nan 8.270 nan 0.000 0.398 137 T N 2.479 117.057 114.554 0.040 0.000 2.902 137 T HA 0.448 4.798 4.350 0.000 0.000 0.280 137 T C 0.011 174.731 174.700 0.032 0.000 0.992 137 T CA -0.131 61.993 62.100 0.041 0.000 1.015 137 T CB 0.647 69.555 68.868 0.066 0.000 1.044 137 T HN 0.927 nan 8.240 nan 0.000 0.520 138 N N -0.259 118.456 118.700 0.026 0.000 3.427 138 N HA 0.321 5.061 4.740 0.000 0.000 0.364 138 N C 1.524 177.046 175.510 0.020 0.000 1.538 138 N CA -0.214 52.848 53.050 0.020 0.000 0.662 138 N CB 0.382 38.877 38.487 0.013 0.000 1.881 138 N HN 0.502 nan 8.380 nan 0.000 0.634 139 S N -0.669 115.039 115.700 0.014 0.000 2.392 139 S HA -0.123 4.347 4.470 0.000 0.000 0.232 139 S C 0.757 175.362 174.600 0.008 0.000 1.041 139 S CA 1.056 59.263 58.200 0.012 0.000 1.026 139 S CB -0.434 62.770 63.200 0.006 0.000 0.845 139 S HN 0.445 nan 8.310 nan 0.000 0.465 140 M N 1.180 120.780 119.600 -0.000 0.000 2.456 140 M HA 0.644 5.124 4.480 0.000 0.000 0.324 140 M C -0.787 175.499 176.300 -0.023 0.000 1.124 140 M CA -1.044 54.245 55.300 -0.017 0.000 0.959 140 M CB 1.707 34.289 32.600 -0.030 0.000 1.692 140 M HN 0.093 nan 8.290 nan 0.000 0.444 141 V N 2.177 122.061 119.914 -0.051 0.000 2.604 141 V HA 0.691 4.811 4.120 0.000 0.000 0.305 141 V C -0.790 175.197 176.094 -0.177 0.000 1.043 141 V CA -0.118 62.134 62.300 -0.080 0.000 0.888 141 V CB 2.238 34.038 31.823 -0.038 0.000 0.995 141 V HN 0.937 nan 8.190 nan 0.000 0.429 142 T N 8.352 122.802 114.554 -0.174 0.000 2.758 142 T HA 0.661 5.011 4.350 0.000 0.000 0.285 142 T C -0.385 174.148 174.700 -0.278 0.000 0.981 142 T CA -0.154 61.819 62.100 -0.212 0.000 0.965 142 T CB 0.790 69.591 68.868 -0.111 0.000 0.927 142 T HN 0.570 nan 8.240 nan 0.000 0.448 143 L N 1.758 122.747 121.223 -0.389 0.000 2.256 143 L HA 1.011 5.351 4.340 0.000 0.000 0.261 143 L C 0.587 177.293 176.870 -0.273 0.000 1.022 143 L CA -1.087 53.525 54.840 -0.380 0.000 0.828 143 L CB 2.132 43.832 42.059 -0.598 0.000 1.374 143 L HN 0.814 nan 8.230 nan 0.000 0.436 144 G N -0.780 107.996 108.800 -0.040 0.000 2.441 144 G HA2 0.526 4.486 3.960 0.000 0.000 0.294 144 G HA3 0.526 4.486 3.960 0.000 0.000 0.294 144 G C -1.913 173.223 174.900 0.393 0.000 1.393 144 G CA -0.313 44.907 45.100 0.200 0.000 0.796 144 G HN 0.954 nan 8.290 nan 0.000 0.494 145 c N -0.753 118.106 118.600 0.432 0.000 2.782 145 c HA 0.809 5.380 4.570 0.000 0.000 0.328 145 c C -0.701 173.511 174.090 0.202 0.000 1.145 145 c CA -1.125 55.362 56.329 0.264 0.000 1.358 145 c CB 0.543 43.143 42.510 0.150 0.000 1.841 145 c HN 1.170 nan 8.230 nan 0.000 0.477 146 L N 4.224 125.552 121.223 0.175 0.000 2.265 146 L HA 0.752 5.092 4.340 0.000 0.000 0.288 146 L C -0.439 176.484 176.870 0.087 0.000 1.058 146 L CA 0.038 54.976 54.840 0.164 0.000 0.809 146 L CB 1.162 43.349 42.059 0.214 0.000 1.179 146 L HN 0.719 nan 8.230 nan 0.000 0.429 147 V N 6.311 126.297 119.914 0.120 0.000 2.350 147 V HA 0.563 4.683 4.120 0.000 0.000 0.285 147 V C -0.145 176.095 176.094 0.243 0.000 1.014 147 V CA -0.607 61.763 62.300 0.117 0.000 0.831 147 V CB 0.814 32.713 31.823 0.128 0.000 1.000 147 V HN 0.900 nan 8.190 nan 0.000 0.433 148 K N 2.221 122.715 120.400 0.156 0.000 2.495 148 K HA 0.840 5.160 4.320 0.000 0.000 0.268 148 K C 0.530 177.190 176.600 0.100 0.000 1.008 148 K CA -0.454 55.911 56.287 0.131 0.000 0.882 148 K CB 1.995 34.557 32.500 0.105 0.000 1.443 148 K HN 0.908 nan 8.250 nan 0.000 0.447 149 G N 0.224 109.033 108.800 0.014 0.000 2.160 149 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 149 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 149 G C -0.490 174.457 174.900 0.078 0.000 1.008 149 G CA 1.053 46.164 45.100 0.020 0.000 0.724 149 G HN 0.746 nan 8.290 nan 0.000 0.514 150 Y N -1.904 118.457 120.300 0.102 0.000 2.534 150 Y HA 0.882 5.432 4.550 0.000 0.000 0.329 150 Y C -0.464 175.675 175.900 0.398 0.000 1.154 150 Y CA -3.264 54.913 58.100 0.129 0.000 1.192 150 Y CB 1.354 39.832 38.460 0.030 0.000 1.275 150 Y HN 0.472 nan 8.280 nan 0.000 0.491 151 F N 2.687 122.931 119.950 0.490 0.000 2.680 151 F HA 0.539 5.066 4.527 0.000 0.000 0.315 151 F C -3.125 172.934 175.800 0.431 0.000 1.099 151 F CA -1.838 56.436 58.000 0.457 0.000 1.033 151 F CB 2.067 41.187 39.000 0.199 0.000 1.285 151 F HN 0.504 nan 8.300 nan 0.000 0.457 152 P HA 0.302 nan 4.420 nan 0.000 0.307 152 P C -0.977 176.291 177.300 -0.052 0.000 1.307 152 P CA -0.355 62.395 63.100 -0.583 0.000 0.814 152 P CB 1.493 32.619 31.700 -0.956 0.000 1.311 153 E N 0.330 120.428 120.200 -0.170 0.000 2.408 153 E HA 0.164 4.514 4.350 0.000 0.000 0.259 153 E C -1.765 174.685 176.600 -0.250 0.000 1.110 153 E CA -0.764 55.503 56.400 -0.222 0.000 0.929 153 E CB -0.143 29.296 29.700 -0.434 0.000 0.971 153 E HN 0.430 nan 8.360 nan 0.000 0.438 154 P HA 0.363 nan 4.420 nan 0.000 0.319 154 P C -1.040 176.050 177.300 -0.349 0.000 1.291 154 P CA -0.540 62.414 63.100 -0.243 0.000 0.817 154 P CB 1.301 32.888 31.700 -0.188 0.000 1.349 155 V N -4.711 115.036 119.914 -0.279 0.000 2.808 155 V HA 0.627 4.747 4.120 0.000 0.000 0.308 155 V C -0.726 175.264 176.094 -0.173 0.000 1.099 155 V CA -0.488 61.635 62.300 -0.295 0.000 0.920 155 V CB 1.268 32.828 31.823 -0.439 0.000 1.014 155 V HN 0.440 nan 8.190 nan 0.000 0.425 156 T N 3.700 118.165 114.554 -0.149 0.000 2.756 156 T HA 0.632 4.982 4.350 0.000 0.000 0.290 156 T C -0.331 174.304 174.700 -0.110 0.000 0.985 156 T CA -0.351 61.685 62.100 -0.106 0.000 0.955 156 T CB 1.360 70.172 68.868 -0.093 0.000 0.930 156 T HN 0.713 nan 8.240 nan 0.000 0.451 157 V N 5.047 124.907 119.914 -0.090 0.000 2.357 157 V HA 0.524 4.644 4.120 0.000 0.000 0.284 157 V C 0.486 176.498 176.094 -0.136 0.000 1.018 157 V CA -0.712 61.506 62.300 -0.136 0.000 0.841 157 V CB 1.322 33.094 31.823 -0.085 0.000 0.991 157 V HN 1.079 nan 8.190 nan 0.000 0.437 158 T N 0.845 115.256 114.554 -0.239 0.000 2.942 158 T HA 0.689 5.039 4.350 0.000 0.000 0.289 158 T C -1.179 173.283 174.700 -0.397 0.000 1.044 158 T CA -0.711 61.287 62.100 -0.169 0.000 1.023 158 T CB 1.758 70.570 68.868 -0.094 0.000 1.123 158 T HN 0.477 nan 8.240 nan 0.000 0.512 159 W N 1.242 122.527 121.300 -0.026 0.000 2.499 159 W HA 0.520 5.180 4.660 0.000 0.000 0.320 159 W C -0.092 176.418 176.519 -0.015 0.000 1.010 159 W CA -0.519 56.812 57.345 -0.023 0.000 1.267 159 W CB 0.578 30.015 29.460 -0.039 0.000 1.316 159 W HN 0.742 nan 8.180 nan 0.000 0.431 160 N N 2.096 120.876 118.700 0.133 0.000 2.780 160 N HA -0.217 4.524 4.740 0.000 0.000 0.247 160 N C 0.175 175.713 175.510 0.048 0.000 1.076 160 N CA 1.492 54.598 53.050 0.093 0.000 0.688 160 N CB -1.662 36.899 38.487 0.123 0.000 0.957 160 N HN 0.515 nan 8.380 nan 0.000 0.551 161 S N -2.396 113.308 115.700 0.006 0.000 3.533 161 S HA -0.167 4.303 4.470 0.000 0.000 0.347 161 S C 1.460 176.065 174.600 0.008 0.000 1.101 161 S CA 1.984 60.179 58.200 -0.008 0.000 1.009 161 S CB -1.481 61.715 63.200 -0.006 0.000 0.916 161 S HN 1.584 nan 8.310 nan 0.000 0.496 162 G N -0.315 108.503 108.800 0.029 0.000 2.279 162 G HA2 -0.341 3.619 3.960 0.000 0.000 0.223 162 G HA3 -0.341 3.619 3.960 0.000 0.000 0.223 162 G C 0.966 175.892 174.900 0.043 0.000 1.015 162 G CA 0.653 45.774 45.100 0.034 0.000 0.621 162 G HN 1.592 nan 8.290 nan 0.000 0.506 163 S N -0.652 115.074 115.700 0.045 0.000 2.469 163 S HA 0.281 4.751 4.470 0.000 0.000 0.238 163 S C 0.895 175.523 174.600 0.047 0.000 0.998 163 S CA 1.409 59.634 58.200 0.041 0.000 0.957 163 S CB 0.221 63.445 63.200 0.041 0.000 0.764 163 S HN 1.076 nan 8.310 nan 0.000 0.514 164 L N 1.656 122.924 121.223 0.075 0.000 2.301 164 L HA 0.567 4.908 4.340 0.000 0.000 0.278 164 L C 0.296 177.204 176.870 0.063 0.000 1.022 164 L CA -0.064 54.817 54.840 0.068 0.000 0.854 164 L CB 1.257 43.386 42.059 0.117 0.000 1.226 164 L HN 0.085 nan 8.230 nan 0.000 0.429 165 S N 0.489 116.195 115.700 0.011 0.000 2.748 165 S HA 0.109 4.579 4.470 0.000 0.000 0.241 165 S C 0.581 175.145 174.600 -0.061 0.000 1.064 165 S CA 0.099 58.296 58.200 -0.005 0.000 0.892 165 S CB 0.212 63.411 63.200 -0.002 0.000 0.810 165 S HN 0.574 nan 8.310 nan 0.000 0.555 166 S N 1.141 116.802 115.700 -0.065 0.000 2.506 166 S HA 0.410 4.880 4.470 0.000 0.000 0.291 166 S C 1.034 175.542 174.600 -0.154 0.000 1.230 166 S CA 0.883 59.028 58.200 -0.092 0.000 1.107 166 S CB -0.463 62.700 63.200 -0.063 0.000 0.942 166 S HN 0.874 nan 8.310 nan 0.000 0.502 167 G N 3.219 111.883 108.800 -0.226 0.000 2.229 167 G HA2 -0.188 3.772 3.960 0.000 0.000 0.189 167 G HA3 -0.188 3.772 3.960 0.000 0.000 0.189 167 G C -0.036 174.535 174.900 -0.549 0.000 1.000 167 G CA -0.145 44.752 45.100 -0.339 0.000 0.663 167 G HN 0.870 nan 8.290 nan 0.000 0.493 168 V N 2.682 122.322 119.914 -0.458 0.000 2.649 168 V HA 0.645 4.765 4.120 0.000 0.000 0.292 168 V C 0.044 175.846 176.094 -0.487 0.000 1.055 168 V CA -0.366 61.677 62.300 -0.429 0.000 1.023 168 V CB 1.398 33.132 31.823 -0.148 0.000 0.992 168 V HN 0.364 nan 8.190 nan 0.000 0.480 169 H N 1.645 120.629 119.070 -0.144 0.000 3.018 169 H HA 0.398 4.954 4.556 0.000 0.000 0.334 169 H C -0.718 174.430 175.328 -0.301 0.000 0.983 169 H CA -0.586 55.296 56.048 -0.277 0.000 1.363 169 H CB 1.930 31.458 29.762 -0.390 0.000 1.668 169 H HN 0.559 nan 8.280 nan 0.000 0.513 170 T N 4.895 119.351 114.554 -0.163 0.000 2.893 170 T HA 0.280 4.630 4.350 0.000 0.000 0.324 170 T C 0.335 174.946 174.700 -0.148 0.000 1.082 170 T CA -0.597 61.465 62.100 -0.063 0.000 0.983 170 T CB -0.247 68.651 68.868 0.049 0.000 1.005 170 T HN 0.170 nan 8.240 nan 0.000 0.475 171 F N 3.405 123.420 119.950 0.108 0.000 2.563 171 F HA 0.260 4.787 4.527 0.000 0.000 0.363 171 F C -1.576 174.271 175.800 0.080 0.000 1.123 171 F CA -1.900 56.148 58.000 0.079 0.000 1.307 171 F CB -0.354 38.690 39.000 0.074 0.000 1.115 171 F HN 0.309 nan 8.300 nan 0.000 0.592 172 P HA 0.127 nan 4.420 nan 0.000 0.267 172 P C -0.686 176.719 177.300 0.175 0.000 1.200 172 P CA -0.164 63.022 63.100 0.144 0.000 0.772 172 P CB 0.516 32.283 31.700 0.111 0.000 0.855 173 A N 2.404 125.316 122.820 0.154 0.000 2.386 173 A HA 0.461 4.781 4.320 0.000 0.000 0.246 173 A C -0.033 177.673 177.584 0.204 0.000 1.089 173 A CA -0.118 52.035 52.037 0.194 0.000 0.790 173 A CB -0.033 19.079 19.000 0.187 0.000 1.042 173 A HN 0.465 nan 8.150 nan 0.000 0.497 174 V N -0.539 119.498 119.914 0.205 0.000 2.588 174 V HA 0.669 4.789 4.120 0.000 0.000 0.304 174 V C -0.663 175.502 176.094 0.119 0.000 1.042 174 V CA -0.889 61.502 62.300 0.151 0.000 0.877 174 V CB 1.182 33.053 31.823 0.079 0.000 0.996 174 V HN 0.932 nan 8.190 nan 0.000 0.425 175 L N 4.014 125.277 121.223 0.066 0.000 2.257 175 L HA 0.608 4.948 4.340 0.000 0.000 0.290 175 L C -0.159 176.630 176.870 -0.135 0.000 1.044 175 L CA 0.357 55.100 54.840 -0.161 0.000 0.810 175 L CB 1.005 42.930 42.059 -0.223 0.000 1.193 175 L HN 1.004 nan 8.230 nan 0.000 0.425 176 Q N 3.623 123.322 119.800 -0.170 0.000 2.337 176 Q HA 0.365 4.705 4.340 0.000 0.000 0.264 176 Q C -0.540 175.364 176.000 -0.159 0.000 1.007 176 Q CA -0.373 55.355 55.803 -0.125 0.000 0.727 176 Q CB 1.168 29.858 28.738 -0.080 0.000 1.256 176 Q HN 0.827 nan 8.270 nan 0.000 0.467 177 S N 4.024 119.631 115.700 -0.155 0.000 3.608 177 S HA -0.174 4.296 4.470 0.000 0.000 0.382 177 S C -0.613 173.841 174.600 -0.244 0.000 0.945 177 S CA 1.222 59.323 58.200 -0.165 0.000 1.256 177 S CB -1.271 61.857 63.200 -0.120 0.000 0.913 177 S HN 1.071 nan 8.310 nan 0.000 0.518 178 D N -0.754 119.441 120.400 -0.342 0.000 2.723 178 D HA -0.177 4.463 4.640 0.000 0.000 0.236 178 D C -0.417 175.526 176.300 -0.596 0.000 1.138 178 D CA 1.406 55.065 54.000 -0.569 0.000 0.676 178 D CB -0.946 39.527 40.800 -0.544 0.000 1.069 178 D HN 0.687 nan 8.370 nan 0.000 0.430 179 L N 0.405 121.357 121.223 -0.452 0.000 2.639 179 L HA 0.302 4.642 4.340 0.000 0.000 0.264 179 L C -0.493 176.173 176.870 -0.341 0.000 0.948 179 L CA -0.982 53.680 54.840 -0.296 0.000 0.912 179 L CB 1.121 43.069 42.059 -0.184 0.000 1.294 179 L HN -0.061 nan 8.230 nan 0.000 0.412 180 Y N 1.277 121.410 120.300 -0.280 0.000 2.300 180 Y HA 0.533 5.083 4.550 0.000 0.000 0.328 180 Y C 0.710 176.212 175.900 -0.663 0.000 1.270 180 Y CA 0.107 57.928 58.100 -0.465 0.000 1.352 180 Y CB 1.639 39.770 38.460 -0.548 0.000 1.286 180 Y HN 0.367 nan 8.280 nan 0.000 0.536 181 T N 3.591 118.061 114.554 -0.140 0.000 2.993 181 T HA 0.597 4.947 4.350 0.000 0.000 0.312 181 T C -1.635 173.152 174.700 0.146 0.000 1.115 181 T CA -0.748 61.345 62.100 -0.011 0.000 1.027 181 T CB 1.156 70.033 68.868 0.015 0.000 1.116 181 T HN 0.496 nan 8.240 nan 0.000 0.464 182 L N -0.306 121.064 121.223 0.244 0.000 2.568 182 L HA 1.009 5.349 4.340 0.000 0.000 0.257 182 L C -0.955 176.062 176.870 0.245 0.000 1.024 182 L CA -0.732 54.261 54.840 0.255 0.000 0.854 182 L CB 1.804 44.043 42.059 0.299 0.000 1.460 182 L HN 0.486 nan 8.230 nan 0.000 0.409 183 S N 0.247 116.115 115.700 0.280 0.000 2.526 183 S HA 0.821 5.291 4.470 0.000 0.000 0.293 183 S C -0.860 174.003 174.600 0.439 0.000 1.092 183 S CA -0.621 57.758 58.200 0.298 0.000 0.980 183 S CB 1.710 65.035 63.200 0.207 0.000 1.048 183 S HN 0.893 nan 8.310 nan 0.000 0.483 184 S N 1.338 117.274 115.700 0.395 0.000 2.568 184 S HA 0.781 5.251 4.470 0.000 0.000 0.302 184 S C -0.714 174.141 174.600 0.424 0.000 1.082 184 S CA -0.525 57.931 58.200 0.426 0.000 1.009 184 S CB 1.369 64.848 63.200 0.464 0.000 1.069 184 S HN 0.723 nan 8.310 nan 0.000 0.500 185 S N 2.758 118.612 115.700 0.257 0.000 2.521 185 S HA 0.733 5.203 4.470 0.000 0.000 0.295 185 S C -1.092 173.279 174.600 -0.383 0.000 1.098 185 S CA -0.572 57.642 58.200 0.024 0.000 0.999 185 S CB 1.397 64.723 63.200 0.210 0.000 1.034 185 S HN 0.943 nan 8.310 nan 0.000 0.483 186 V N 3.518 123.007 119.914 -0.708 0.000 2.769 186 V HA 0.858 4.978 4.120 0.000 0.000 0.312 186 V C -1.017 174.740 176.094 -0.562 0.000 1.061 186 V CA -0.084 61.671 62.300 -0.907 0.000 0.931 186 V CB 2.284 33.111 31.823 -1.660 0.000 1.010 186 V HN 1.026 nan 8.190 nan 0.000 0.433 187 T N 5.913 120.208 114.554 -0.432 0.000 3.008 187 T HA 0.507 4.857 4.350 0.000 0.000 0.328 187 T C -0.559 174.005 174.700 -0.227 0.000 1.020 187 T CA -0.157 61.769 62.100 -0.290 0.000 1.043 187 T CB 0.982 69.731 68.868 -0.200 0.000 1.010 187 T HN 1.089 nan 8.240 nan 0.000 0.466 188 V N 1.930 121.717 119.914 -0.211 0.000 3.177 188 V HA 0.857 4.977 4.120 0.000 0.000 0.319 188 V C -2.922 173.129 176.094 -0.072 0.000 1.125 188 V CA -3.333 58.890 62.300 -0.128 0.000 1.029 188 V CB 1.328 33.084 31.823 -0.111 0.000 1.119 188 V HN 0.370 nan 8.190 nan 0.000 0.452 189 P HA 0.193 nan 4.420 nan 0.000 0.269 189 P C 0.910 178.235 177.300 0.041 0.000 1.209 189 P CA 0.499 63.601 63.100 0.004 0.000 0.776 189 P CB 0.840 32.549 31.700 0.015 0.000 0.876 190 S N 1.318 117.048 115.700 0.050 0.000 2.359 190 S HA -0.214 4.256 4.470 0.000 0.000 0.224 190 S C 1.962 176.640 174.600 0.131 0.000 1.035 190 S CA 1.862 60.121 58.200 0.098 0.000 1.018 190 S CB -1.732 61.512 63.200 0.074 0.000 0.876 190 S HN 0.570 nan 8.310 nan 0.000 0.448 191 S N 3.381 119.132 115.700 0.085 0.000 2.359 191 S HA -0.213 4.257 4.470 0.000 0.000 0.223 191 S C 2.101 176.759 174.600 0.096 0.000 1.039 191 S CA 1.790 60.034 58.200 0.073 0.000 1.042 191 S CB -1.653 61.575 63.200 0.046 0.000 0.915 191 S HN 0.953 nan 8.310 nan 0.000 0.439 192 S N -1.025 114.737 115.700 0.103 0.000 2.559 192 S HA -0.079 4.391 4.470 0.000 0.000 0.250 192 S C 0.002 174.735 174.600 0.222 0.000 0.977 192 S CA 0.437 58.711 58.200 0.122 0.000 0.958 192 S CB -0.764 62.494 63.200 0.096 0.000 0.751 192 S HN 0.751 nan 8.310 nan 0.000 0.534 193 W N 1.936 123.238 121.300 0.003 0.000 2.915 193 W HA 0.551 5.211 4.660 0.000 0.000 0.337 193 W C -2.672 173.854 176.519 0.011 0.000 1.102 193 W CA -2.125 55.225 57.345 0.009 0.000 1.224 193 W CB 1.817 31.280 29.460 0.005 0.000 1.416 193 W HN -0.193 nan 8.180 nan 0.000 0.503 194 P HA 0.021 nan 4.420 nan 0.000 0.254 194 P C 1.078 178.215 177.300 -0.272 0.000 1.494 194 P CA 0.503 63.044 63.100 -0.932 0.000 0.961 194 P CB 0.249 31.111 31.700 -1.397 0.000 1.493 195 S N -0.147 115.484 115.700 -0.115 0.000 2.387 195 S HA -0.167 4.303 4.470 0.000 0.000 0.230 195 S C 0.736 175.340 174.600 0.007 0.000 1.035 195 S CA 0.894 59.068 58.200 -0.043 0.000 1.014 195 S CB -0.724 62.471 63.200 -0.007 0.000 0.836 195 S HN 0.310 nan 8.310 nan 0.000 0.466 196 E N 0.895 121.136 120.200 0.069 0.000 2.191 196 E HA 0.395 4.745 4.350 0.000 0.000 0.274 196 E C -0.533 176.169 176.600 0.170 0.000 0.948 196 E CA -0.524 55.938 56.400 0.103 0.000 0.802 196 E CB 1.560 31.325 29.700 0.109 0.000 1.137 196 E HN 0.191 nan 8.360 nan 0.000 0.397 197 T N 0.928 115.567 114.554 0.141 0.000 2.903 197 T HA 0.142 4.492 4.350 0.000 0.000 0.314 197 T C -0.450 174.393 174.700 0.237 0.000 1.078 197 T CA -0.128 62.080 62.100 0.181 0.000 1.114 197 T CB 0.272 69.214 68.868 0.123 0.000 0.987 197 T HN 0.169 nan 8.240 nan 0.000 0.548 198 V N 4.892 124.982 119.914 0.294 0.000 2.675 198 V HA 0.297 4.417 4.120 0.000 0.000 0.266 198 V C -0.088 176.210 176.094 0.340 0.000 0.974 198 V CA -0.790 61.689 62.300 0.299 0.000 0.890 198 V CB 1.592 33.547 31.823 0.220 0.000 1.055 198 V HN 1.060 nan 8.190 nan 0.000 0.477 199 T N 2.882 117.591 114.554 0.257 0.000 2.888 199 T HA 0.396 4.746 4.350 0.000 0.000 0.284 199 T C -0.120 174.514 174.700 -0.110 0.000 1.017 199 T CA -0.357 61.812 62.100 0.116 0.000 1.022 199 T CB 1.549 70.445 68.868 0.046 0.000 1.013 199 T HN 0.824 nan 8.240 nan 0.000 0.465 200 c N 3.940 122.272 118.600 -0.447 0.000 2.239 200 c HA 0.628 5.198 4.570 0.000 0.000 0.325 200 c C -0.196 173.561 174.090 -0.555 0.000 1.231 200 c CA -1.298 54.390 56.329 -1.069 0.000 1.652 200 c CB -1.756 39.809 42.510 -1.575 0.000 2.284 200 c HN 0.811 nan 8.230 nan 0.000 0.499 201 N N 3.036 121.455 118.700 -0.468 0.000 2.444 201 N HA 0.506 5.246 4.740 0.000 0.000 0.271 201 N C -0.797 174.552 175.510 -0.267 0.000 1.069 201 N CA -0.317 52.570 53.050 -0.271 0.000 0.965 201 N CB 1.482 39.857 38.487 -0.187 0.000 1.092 201 N HN 0.604 nan 8.380 nan 0.000 0.476 202 V N 1.384 121.180 119.914 -0.197 0.000 2.357 202 V HA 0.605 4.725 4.120 0.000 0.000 0.281 202 V C -0.182 175.840 176.094 -0.119 0.000 1.015 202 V CA -0.894 61.305 62.300 -0.168 0.000 0.827 202 V CB 0.831 32.555 31.823 -0.166 0.000 1.018 202 V HN 0.821 nan 8.190 nan 0.000 0.432 203 A N 3.349 126.104 122.820 -0.109 0.000 2.309 203 A HA 0.677 4.997 4.320 0.000 0.000 0.298 203 A C -0.201 177.344 177.584 -0.065 0.000 1.165 203 A CA -0.266 51.725 52.037 -0.077 0.000 0.821 203 A CB 0.373 19.324 19.000 -0.081 0.000 1.102 203 A HN 0.901 nan 8.150 nan 0.000 0.500 204 H N 4.165 123.147 119.070 -0.146 0.000 2.761 204 H HA 0.289 4.845 4.556 0.000 0.000 0.263 204 H C -2.490 172.772 175.328 -0.111 0.000 1.292 204 H CA -1.528 54.418 56.048 -0.170 0.000 1.540 204 H CB 1.486 31.129 29.762 -0.198 0.000 1.569 204 H HN 0.356 nan 8.280 nan 0.000 0.510 205 P HA -0.179 nan 4.420 nan 0.000 0.218 205 P C 1.296 178.517 177.300 -0.133 0.000 1.150 205 P CA 2.094 65.095 63.100 -0.165 0.000 0.841 205 P CB 0.191 31.781 31.700 -0.183 0.000 0.784 206 A N -0.800 121.870 122.820 -0.250 0.000 2.119 206 A HA -0.065 4.255 4.320 0.000 0.000 0.217 206 A C 1.910 179.555 177.584 0.102 0.000 1.153 206 A CA 1.782 53.773 52.037 -0.075 0.000 0.692 206 A CB -0.856 18.084 19.000 -0.100 0.000 0.799 206 A HN 0.350 nan 8.150 nan 0.000 0.458 207 S N -2.593 113.239 115.700 0.220 0.000 2.780 207 S HA 0.265 4.735 4.470 0.000 0.000 0.248 207 S C 0.373 175.031 174.600 0.096 0.000 1.036 207 S CA 0.655 58.955 58.200 0.168 0.000 1.061 207 S CB -0.344 62.954 63.200 0.163 0.000 1.037 207 S HN 0.769 nan 8.310 nan 0.000 0.584 208 S N 1.627 117.371 115.700 0.073 0.000 3.628 208 S HA -0.123 4.347 4.470 0.000 0.000 0.373 208 S C 0.162 174.779 174.600 0.028 0.000 0.968 208 S CA 0.923 59.142 58.200 0.030 0.000 1.215 208 S CB -2.620 60.591 63.200 0.018 0.000 0.912 208 S HN 1.283 nan 8.310 nan 0.000 0.495 209 T N -1.890 112.689 114.554 0.042 0.000 3.077 209 T HA 0.521 4.871 4.350 0.000 0.000 0.359 209 T C -0.830 173.866 174.700 -0.007 0.000 1.108 209 T CA -0.815 61.292 62.100 0.011 0.000 1.170 209 T CB 1.195 70.061 68.868 -0.004 0.000 1.045 209 T HN 0.415 nan 8.240 nan 0.000 0.505 210 K N 2.971 123.357 120.400 -0.022 0.000 2.227 210 K HA 0.607 4.927 4.320 0.000 0.000 0.280 210 K C -0.249 176.321 176.600 -0.050 0.000 1.041 210 K CA -0.700 55.562 56.287 -0.042 0.000 0.905 210 K CB 0.974 33.449 32.500 -0.043 0.000 1.068 210 K HN 0.636 nan 8.250 nan 0.000 0.470 211 V N 0.561 120.433 119.914 -0.069 0.000 2.876 211 V HA 0.526 4.646 4.120 0.000 0.000 0.312 211 V C -1.068 174.973 176.094 -0.088 0.000 1.085 211 V CA -0.980 61.279 62.300 -0.069 0.000 0.945 211 V CB 1.936 33.718 31.823 -0.069 0.000 1.017 211 V HN 0.689 nan 8.190 nan 0.000 0.428 212 D N 2.332 122.690 120.400 -0.070 0.000 2.326 212 D HA 0.737 5.377 4.640 0.000 0.000 0.251 212 D C -0.674 175.590 176.300 -0.061 0.000 1.023 212 D CA -0.253 53.700 54.000 -0.077 0.000 0.966 212 D CB 1.904 42.675 40.800 -0.049 0.000 1.156 212 D HN 0.759 nan 8.370 nan 0.000 0.494 213 K N 1.069 121.433 120.400 -0.060 0.000 2.690 213 K HA 0.124 4.444 4.320 0.000 0.000 0.305 213 K C -1.133 175.484 176.600 0.029 0.000 1.200 213 K CA -0.441 55.837 56.287 -0.014 0.000 1.071 213 K CB 0.656 33.141 32.500 -0.025 0.000 1.366 213 K HN 0.231 nan 8.250 nan 0.000 0.513 214 K N 4.032 124.474 120.400 0.070 0.000 2.414 214 K HA 0.224 4.544 4.320 0.000 0.000 0.272 214 K C -0.325 176.392 176.600 0.195 0.000 0.993 214 K CA -0.245 56.120 56.287 0.131 0.000 0.964 214 K CB 0.494 33.063 32.500 0.115 0.000 0.925 214 K HN 0.509 nan 8.250 nan 0.000 0.487 215 I N 6.367 127.116 120.570 0.298 0.000 2.371 215 I HA 0.124 4.294 4.170 0.000 0.000 0.282 215 I C -0.067 176.426 176.117 0.627 0.000 1.031 215 I CA -0.550 60.983 61.300 0.388 0.000 1.180 215 I CB 0.582 38.786 38.000 0.339 0.000 1.336 215 I HN 0.387 nan 8.210 nan 0.000 0.467 216 V N 5.903 126.082 119.914 0.440 0.000 2.994 216 V HA 0.755 4.875 4.120 0.000 0.000 0.318 216 V C -2.396 173.842 176.094 0.240 0.000 1.085 216 V CA -1.990 60.460 62.300 0.250 0.000 0.998 216 V CB 1.466 33.328 31.823 0.064 0.000 1.063 216 V HN 0.454 nan 8.190 nan 0.000 0.447 217 P HA 0.287 nan 4.420 nan 0.000 0.272 217 P C -0.444 176.889 177.300 0.055 0.000 1.240 217 P CA -0.340 62.757 63.100 -0.005 0.000 0.791 217 P CB 0.702 32.254 31.700 -0.246 0.000 0.978 218 R N 0.306 120.858 120.500 0.086 0.000 2.747 218 R HA 0.113 4.453 4.340 0.000 0.000 0.278 218 R C 0.744 177.061 176.300 0.027 0.000 1.153 218 R CA -0.301 55.837 56.100 0.063 0.000 1.206 218 R CB -0.251 30.090 30.300 0.069 0.000 1.161 218 R HN 0.578 nan 8.270 nan 0.000 0.589 219 D N 0.000 120.414 120.400 0.024 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.007 54.000 0.011 0.000 0.868 219 D CB 0.000 40.807 40.800 0.012 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683