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 3e5x_1_A DATA FIRST_RESID 9 DATA SEQUENCE DFCGAIIPDN FFPIEKLRNY TQMGLIRDFA KGSAVIMPGE EITSMIFLVE DATA SEQUENCE GKIKLDIIFE DGSEKLLYYA GGNSLIGKLY PTGNNIYATA MEPTRTCWFS DATA SEQUENCE EKSLRTVFRT DEDMIFEIFK NYLTKVAYYA RQVAEMNTYN PTIRILRLFY DATA SEQUENCE ELCSSQGKRV GDTYEITMPL SQKSIGEITG VHHVTVSRVL ACLKRENILD DATA SEQUENCE KKKNKIIVYN LGEL 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.470 176.300 0.283 0.000 2.045 9 D CA 0.000 54.161 54.000 0.269 0.000 0.868 9 D CB 0.000 40.888 40.800 0.146 0.000 0.688 10 F N 2.012 122.094 119.950 0.220 0.000 2.506 10 F HA 0.218 4.743 4.527 -0.004 0.000 0.371 10 F C 0.753 176.697 175.800 0.239 0.000 1.078 10 F CA -0.125 57.979 58.000 0.173 0.000 1.195 10 F CB 0.528 39.603 39.000 0.126 0.000 1.099 10 F HN 0.015 nan 8.300 nan 0.000 0.548 11 C N 5.918 124.860 119.300 -0.597 0.000 2.470 11 C HA 0.442 4.899 4.460 -0.004 0.000 0.311 11 C C 1.102 175.718 174.990 -0.623 0.000 1.387 11 C CA -0.493 58.268 59.018 -0.428 0.000 1.783 11 C CB -1.549 26.003 27.740 -0.313 0.000 2.416 11 C HN 0.990 nan 8.230 nan 0.000 0.558 12 G N 0.533 108.612 108.800 -1.202 0.000 2.477 12 G HA2 0.712 4.669 3.960 -0.004 0.000 0.304 12 G HA3 0.712 4.669 3.960 -0.004 0.000 0.304 12 G C -0.787 174.150 174.900 0.062 0.000 1.175 12 G CA 0.018 44.843 45.100 -0.459 0.000 0.907 12 G HN 0.695 nan 8.290 nan 0.000 0.509 13 A N 0.377 123.312 122.820 0.192 0.000 2.540 13 A HA 0.613 4.930 4.320 -0.004 0.000 0.297 13 A C 0.092 177.844 177.584 0.280 0.000 1.056 13 A CA -0.563 51.621 52.037 0.246 0.000 0.700 13 A CB 0.996 20.200 19.000 0.339 0.000 1.280 13 A HN 0.519 nan 8.150 nan 0.000 0.398 14 I N 1.256 121.938 120.570 0.186 0.000 3.081 14 I HA 0.186 4.354 4.170 -0.004 0.000 0.274 14 I C -0.108 176.121 176.117 0.186 0.000 1.178 14 I CA 0.702 62.112 61.300 0.183 0.000 1.460 14 I CB 0.282 38.340 38.000 0.096 0.000 1.137 14 I HN 0.425 nan 8.210 nan 0.000 0.443 15 I N 2.011 122.585 120.570 0.008 0.000 2.509 15 I HA 0.303 4.470 4.170 -0.004 0.000 0.293 15 I C -2.406 173.429 176.117 -0.470 0.000 1.020 15 I CA -2.642 58.586 61.300 -0.120 0.000 1.088 15 I CB 1.506 39.446 38.000 -0.101 0.000 1.267 15 I HN -0.153 nan 8.210 nan 0.000 0.430 16 P HA 0.269 nan 4.420 nan 0.000 0.219 16 P C -0.937 175.920 177.300 -0.740 0.000 1.832 16 P CA 0.110 62.604 63.100 -1.011 0.000 1.014 16 P CB 0.046 31.433 31.700 -0.521 0.000 1.939 17 D N 1.565 121.487 120.400 -0.798 0.000 2.990 17 D HA 0.171 4.808 4.640 -0.004 0.000 0.227 17 D C -0.294 175.723 176.300 -0.471 0.000 1.249 17 D CA -0.252 53.493 54.000 -0.426 0.000 0.891 17 D CB 0.754 41.440 40.800 -0.190 0.000 1.647 17 D HN -0.131 nan 8.370 nan 0.000 0.530 18 N N 2.469 120.966 118.700 -0.338 0.000 2.688 18 N HA -0.221 4.517 4.740 -0.004 0.000 0.258 18 N C -0.742 174.662 175.510 -0.177 0.000 1.016 18 N CA 0.576 53.495 53.050 -0.218 0.000 0.747 18 N CB -1.338 37.067 38.487 -0.138 0.000 0.895 18 N HN 0.279 nan 8.380 nan 0.000 0.543 19 F N 0.261 120.100 119.950 -0.184 0.000 2.572 19 F HA 0.141 4.666 4.527 -0.004 0.000 0.370 19 F C 1.576 177.367 175.800 -0.016 0.000 1.103 19 F CA -0.691 57.225 58.000 -0.139 0.000 1.286 19 F CB 0.024 38.876 39.000 -0.248 0.000 1.105 19 F HN 0.240 nan 8.300 nan 0.000 0.583 20 F N 4.107 124.141 119.950 0.139 0.000 2.175 20 F HA -0.212 4.313 4.527 -0.004 0.000 0.125 20 F C -1.944 173.895 175.800 0.065 0.000 1.042 20 F CA -1.232 56.813 58.000 0.075 0.000 0.724 20 F CB -0.984 38.042 39.000 0.043 0.000 0.611 20 F HN 0.193 nan 8.300 nan 0.000 0.788 21 P HA 0.120 nan 4.420 nan 0.000 0.266 21 P C -0.205 177.077 177.300 -0.031 0.000 1.195 21 P CA 0.413 63.484 63.100 -0.050 0.000 0.768 21 P CB 0.546 32.194 31.700 -0.087 0.000 0.838 22 I N 2.055 122.729 120.570 0.173 0.000 2.621 22 I HA 0.161 4.328 4.170 -0.004 0.000 0.276 22 I C 1.538 177.788 176.117 0.222 0.000 1.118 22 I CA -0.338 61.071 61.300 0.181 0.000 1.159 22 I CB 0.751 38.859 38.000 0.180 0.000 1.357 22 I HN 0.348 nan 8.210 nan 0.000 0.513 23 E N 4.658 124.950 120.200 0.153 0.000 2.160 23 E HA -0.239 4.109 4.350 -0.004 0.000 0.195 23 E C 1.659 178.332 176.600 0.121 0.000 0.991 23 E CA 1.527 58.029 56.400 0.170 0.000 0.810 23 E CB 0.283 30.032 29.700 0.081 0.000 0.742 23 E HN 0.574 nan 8.360 nan 0.000 0.466 24 K N 0.220 120.659 120.400 0.065 0.000 2.360 24 K HA -0.036 4.281 4.320 -0.004 0.000 0.201 24 K C 2.261 178.843 176.600 -0.029 0.000 1.046 24 K CA 0.287 56.590 56.287 0.028 0.000 0.945 24 K CB -0.056 32.492 32.500 0.079 0.000 0.750 24 K HN 0.184 nan 8.250 nan 0.000 0.464 25 L N 0.342 121.468 121.223 -0.162 0.000 2.353 25 L HA -0.173 4.164 4.340 -0.004 0.000 0.220 25 L C 2.156 178.834 176.870 -0.319 0.000 1.133 25 L CA 0.890 55.495 54.840 -0.392 0.000 0.798 25 L CB -0.250 41.100 42.059 -1.181 0.000 0.922 25 L HN 0.173 nan 8.230 nan 0.000 0.445 26 R N -0.058 120.379 120.500 -0.105 0.000 2.139 26 R HA -0.190 4.147 4.340 -0.004 0.000 0.243 26 R C 1.745 178.005 176.300 -0.066 0.000 1.145 26 R CA 1.547 57.701 56.100 0.090 0.000 0.976 26 R CB -0.453 29.931 30.300 0.140 0.000 0.866 26 R HN 0.428 nan 8.270 nan 0.000 0.449 27 N N -0.385 118.148 118.700 -0.278 0.000 2.443 27 N HA -0.133 4.604 4.740 -0.004 0.000 0.184 27 N C 0.347 175.442 175.510 -0.693 0.000 1.037 27 N CA 1.145 53.852 53.050 -0.571 0.000 0.896 27 N CB 0.076 38.023 38.487 -0.900 0.000 0.959 27 N HN 0.417 nan 8.380 nan 0.000 0.442 28 Y N -1.759 118.565 120.300 0.040 0.000 2.626 28 Y HA 0.164 4.712 4.550 -0.004 0.000 0.248 28 Y C 1.744 177.780 175.900 0.227 0.000 1.147 28 Y CA -0.250 57.901 58.100 0.084 0.000 1.219 28 Y CB 0.042 38.498 38.460 -0.005 0.000 1.279 28 Y HN 0.028 nan 8.280 nan 0.000 0.541 29 T N -2.037 112.678 114.554 0.268 0.000 2.962 29 T HA -0.216 4.131 4.350 -0.004 0.000 0.270 29 T C 1.744 176.489 174.700 0.075 0.000 1.088 29 T CA 1.160 63.382 62.100 0.203 0.000 1.127 29 T CB -0.073 68.901 68.868 0.178 0.000 0.883 29 T HN 0.382 nan 8.240 nan 0.000 0.493 30 Q N 1.239 121.092 119.800 0.088 0.000 2.439 30 Q HA 0.003 4.340 4.340 -0.004 0.000 0.211 30 Q C 1.838 177.876 176.000 0.063 0.000 0.978 30 Q CA 1.020 56.855 55.803 0.054 0.000 0.897 30 Q CB -0.705 28.061 28.738 0.048 0.000 0.956 30 Q HN 0.591 nan 8.270 nan 0.000 0.483 31 M N 0.214 119.893 119.600 0.131 0.000 2.541 31 M HA 0.207 4.685 4.480 -0.004 0.000 0.252 31 M C 1.056 177.400 176.300 0.073 0.000 1.125 31 M CA 0.676 56.059 55.300 0.139 0.000 1.091 31 M CB 0.505 33.237 32.600 0.219 0.000 1.420 31 M HN 0.222 nan 8.290 nan 0.000 0.486 32 G N 0.423 109.153 108.800 -0.117 0.000 2.828 32 G HA2 0.720 4.677 3.960 -0.004 0.000 0.244 32 G HA3 0.720 4.677 3.960 -0.004 0.000 0.244 32 G C -1.044 173.740 174.900 -0.193 0.000 1.365 32 G CA -0.707 44.177 45.100 -0.359 0.000 1.041 32 G HN 0.117 nan 8.290 nan 0.000 0.560 33 L N 1.032 122.155 121.223 -0.167 0.000 2.319 33 L HA 0.373 4.710 4.340 -0.004 0.000 0.281 33 L C -0.508 176.336 176.870 -0.044 0.000 1.005 33 L CA -0.790 54.000 54.840 -0.084 0.000 0.828 33 L CB 1.793 43.805 42.059 -0.077 0.000 1.227 33 L HN 0.211 nan 8.230 nan 0.000 0.415 34 I N 3.986 124.529 120.570 -0.045 0.000 2.471 34 I HA 0.242 4.409 4.170 -0.004 0.000 0.286 34 I C 0.246 176.331 176.117 -0.052 0.000 1.079 34 I CA 0.167 61.466 61.300 -0.001 0.000 1.398 34 I CB 0.742 38.738 38.000 -0.007 0.000 1.403 34 I HN 0.619 nan 8.210 nan 0.000 0.530 35 R N 4.319 124.821 120.500 0.003 0.000 2.538 35 R HA 0.388 4.725 4.340 -0.004 0.000 0.292 35 R C -1.307 174.922 176.300 -0.119 0.000 1.008 35 R CA -0.845 55.155 56.100 -0.167 0.000 0.896 35 R CB 2.226 32.362 30.300 -0.273 0.000 1.187 35 R HN 0.456 nan 8.270 nan 0.000 0.440 36 D N 2.358 122.564 120.400 -0.325 0.000 2.163 36 D HA 0.381 5.018 4.640 -0.004 0.000 0.248 36 D C -0.759 175.222 176.300 -0.531 0.000 1.035 36 D CA 0.084 53.952 54.000 -0.220 0.000 0.872 36 D CB 1.214 41.937 40.800 -0.129 0.000 1.183 36 D HN 0.201 nan 8.370 nan 0.000 0.445 37 F N 0.589 120.555 119.950 0.027 0.000 2.547 37 F HA 0.533 5.057 4.527 -0.004 0.000 0.316 37 F C 0.656 176.464 175.800 0.015 0.000 1.121 37 F CA -1.145 56.870 58.000 0.025 0.000 0.911 37 F CB 1.475 40.503 39.000 0.046 0.000 1.179 37 F HN 0.264 nan 8.300 nan 0.000 0.443 38 A N 2.789 125.698 122.820 0.149 0.000 2.386 38 A HA 0.276 4.594 4.320 -0.004 0.000 0.246 38 A C 0.177 177.825 177.584 0.106 0.000 1.089 38 A CA -0.565 51.528 52.037 0.095 0.000 0.790 38 A CB 0.234 19.270 19.000 0.060 0.000 1.042 38 A HN 0.816 nan 8.150 nan 0.000 0.497 39 K N 0.132 120.573 120.400 0.067 0.000 2.447 39 K HA 0.336 4.653 4.320 -0.004 0.000 0.281 39 K C 1.098 177.729 176.600 0.052 0.000 1.031 39 K CA 1.040 57.358 56.287 0.051 0.000 1.019 39 K CB -0.273 32.247 32.500 0.034 0.000 0.918 39 K HN 1.655 nan 8.250 nan 0.000 0.476 40 G N 2.246 111.072 108.800 0.044 0.000 2.217 40 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.246 40 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.246 40 G C -0.065 174.876 174.900 0.069 0.000 0.990 40 G CA 0.212 45.341 45.100 0.049 0.000 0.627 40 G HN 0.645 nan 8.290 nan 0.000 0.522 41 S N 0.660 116.415 115.700 0.092 0.000 2.592 41 S HA 0.624 5.091 4.470 -0.004 0.000 0.271 41 S C 0.683 175.335 174.600 0.086 0.000 1.326 41 S CA 0.271 58.554 58.200 0.138 0.000 1.024 41 S CB 1.553 64.896 63.200 0.238 0.000 0.921 41 S HN 1.548 nan 8.310 nan 0.000 0.527 42 A N 2.413 125.309 122.820 0.126 0.000 2.350 42 A HA 0.369 4.686 4.320 -0.004 0.000 0.293 42 A C 1.062 178.595 177.584 -0.084 0.000 1.231 42 A CA -0.615 51.458 52.037 0.059 0.000 0.883 42 A CB -0.167 18.969 19.000 0.225 0.000 1.133 42 A HN 0.688 nan 8.150 nan 0.000 0.533 43 V N 3.607 123.287 119.914 -0.391 0.000 2.379 43 V HA -0.081 4.037 4.120 -0.004 0.000 0.245 43 V C 0.760 176.785 176.094 -0.114 0.000 1.044 43 V CA 1.499 63.375 62.300 -0.707 0.000 1.036 43 V CB -0.561 30.853 31.823 -0.683 0.000 0.664 43 V HN 0.731 nan 8.190 nan 0.000 0.453 44 I N 0.070 120.596 120.570 -0.073 0.000 2.418 44 I HA 0.347 4.514 4.170 -0.004 0.000 0.287 44 I C -0.343 175.862 176.117 0.146 0.000 1.008 44 I CA -0.171 61.167 61.300 0.062 0.000 1.104 44 I CB 1.715 39.713 38.000 -0.003 0.000 1.264 44 I HN 0.085 nan 8.210 nan 0.000 0.438 45 M N 6.969 126.672 119.600 0.172 0.000 2.255 45 M HA 0.340 4.817 4.480 -0.004 0.000 0.336 45 M C -2.327 174.050 176.300 0.129 0.000 1.135 45 M CA -1.483 53.926 55.300 0.183 0.000 1.145 45 M CB 0.467 33.137 32.600 0.116 0.000 1.473 45 M HN 0.179 nan 8.290 nan 0.000 0.462 46 P HA 0.095 nan 4.420 nan 0.000 0.268 46 P C 0.669 177.958 177.300 -0.017 0.000 1.204 46 P CA 0.518 63.595 63.100 -0.038 0.000 0.768 46 P CB 0.473 32.047 31.700 -0.209 0.000 0.842 47 G N 1.479 110.275 108.800 -0.007 0.000 2.184 47 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.264 47 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.264 47 G C 0.181 175.096 174.900 0.025 0.000 0.975 47 G CA 0.087 45.189 45.100 0.003 0.000 0.642 47 G HN 0.652 nan 8.290 nan 0.000 0.536 48 E N 1.052 121.279 120.200 0.045 0.000 2.316 48 E HA 0.369 4.717 4.350 -0.004 0.000 0.275 48 E C 0.113 176.754 176.600 0.069 0.000 1.029 48 E CA -0.356 56.084 56.400 0.068 0.000 0.871 48 E CB 0.234 29.996 29.700 0.103 0.000 1.022 48 E HN 0.497 nan 8.360 nan 0.000 0.418 49 E N 4.525 124.768 120.200 0.071 0.000 2.104 49 E HA 0.104 4.451 4.350 -0.004 0.000 0.278 49 E C -0.356 176.306 176.600 0.104 0.000 1.127 49 E CA -0.234 56.210 56.400 0.074 0.000 0.897 49 E CB 0.563 30.303 29.700 0.066 0.000 1.043 49 E HN 0.358 nan 8.360 nan 0.000 0.410 50 I N 3.179 123.807 120.570 0.096 0.000 2.331 50 I HA 0.104 4.271 4.170 -0.004 0.000 0.292 50 I C 0.886 177.049 176.117 0.076 0.000 0.998 50 I CA -0.285 61.083 61.300 0.114 0.000 1.267 50 I CB 1.077 39.108 38.000 0.050 0.000 1.386 50 I HN 0.433 nan 8.210 nan 0.000 0.476 51 T N 0.511 115.120 114.554 0.092 0.000 3.624 51 T HA 0.487 4.835 4.350 -0.004 0.000 0.244 51 T C -0.015 174.690 174.700 0.009 0.000 1.063 51 T CA -0.493 61.622 62.100 0.025 0.000 1.252 51 T CB -0.106 68.793 68.868 0.053 0.000 1.021 51 T HN 0.393 nan 8.240 nan 0.000 0.590 52 S N 1.330 117.031 115.700 0.001 0.000 2.533 52 S HA 0.553 5.020 4.470 -0.004 0.000 0.271 52 S C -0.506 174.052 174.600 -0.071 0.000 1.143 52 S CA -0.929 57.286 58.200 0.025 0.000 0.891 52 S CB 1.570 64.879 63.200 0.183 0.000 1.105 52 S HN 0.505 nan 8.310 nan 0.000 0.468 53 M N 2.925 122.519 119.600 -0.010 0.000 2.217 53 M HA 0.398 4.875 4.480 -0.004 0.000 0.354 53 M C -0.822 175.461 176.300 -0.029 0.000 1.225 53 M CA 0.265 55.557 55.300 -0.013 0.000 1.137 53 M CB 0.143 32.764 32.600 0.035 0.000 1.576 53 M HN 0.482 nan 8.290 nan 0.000 0.461 54 I N 3.354 123.820 120.570 -0.173 0.000 2.355 54 I HA 0.315 4.482 4.170 -0.004 0.000 0.288 54 I C -0.831 175.297 176.117 0.019 0.000 0.999 54 I CA -0.508 60.606 61.300 -0.311 0.000 1.163 54 I CB 0.997 38.529 38.000 -0.779 0.000 1.316 54 I HN 0.486 nan 8.210 nan 0.000 0.454 55 F N 7.551 127.522 119.950 0.035 0.000 2.408 55 F HA 0.534 5.058 4.527 -0.005 0.000 0.344 55 F C -0.764 175.085 175.800 0.081 0.000 1.112 55 F CA -0.779 57.294 58.000 0.121 0.000 1.096 55 F CB 1.048 40.243 39.000 0.324 0.000 1.129 55 F HN 0.229 nan 8.300 nan 0.000 0.486 56 L N 7.371 128.231 121.223 -0.606 0.000 2.282 56 L HA 0.235 4.572 4.340 -0.004 0.000 0.287 56 L C 0.717 177.146 176.870 -0.736 0.000 1.075 56 L CA 0.031 54.585 54.840 -0.475 0.000 0.839 56 L CB 1.022 42.913 42.059 -0.280 0.000 1.219 56 L HN 0.672 nan 8.230 nan 0.000 0.434 57 V N 2.162 121.816 119.914 -0.433 0.000 2.323 57 V HA -0.068 4.049 4.120 -0.004 0.000 0.244 57 V C 0.716 176.724 176.094 -0.142 0.000 1.041 57 V CA 1.306 63.456 62.300 -0.250 0.000 1.025 57 V CB -0.521 31.303 31.823 0.001 0.000 0.656 57 V HN 0.907 nan 8.190 nan 0.000 0.451 58 E N -1.783 118.362 120.200 -0.091 0.000 2.390 58 E HA 0.568 4.916 4.350 -0.004 0.000 0.280 58 E C -0.267 176.311 176.600 -0.035 0.000 0.992 58 E CA -0.199 56.167 56.400 -0.056 0.000 0.790 58 E CB 2.065 31.752 29.700 -0.022 0.000 1.248 58 E HN 0.353 nan 8.360 nan 0.000 0.447 59 G N 1.108 109.888 108.800 -0.032 0.000 2.342 59 G HA2 0.068 4.025 3.960 -0.004 0.000 0.220 59 G HA3 0.068 4.025 3.960 -0.004 0.000 0.220 59 G C -1.479 173.406 174.900 -0.024 0.000 1.243 59 G CA -0.354 44.737 45.100 -0.015 0.000 1.083 59 G HN 0.677 nan 8.290 nan 0.000 0.500 60 K N -0.645 119.748 120.400 -0.011 0.000 2.557 60 K HA 0.672 4.990 4.320 -0.004 0.000 0.257 60 K C -1.631 174.970 176.600 0.002 0.000 0.933 60 K CA -0.815 55.471 56.287 -0.003 0.000 0.820 60 K CB 1.577 34.076 32.500 -0.002 0.000 1.330 60 K HN 0.628 nan 8.250 nan 0.000 0.432 61 I N 3.071 123.649 120.570 0.013 0.000 2.582 61 I HA 0.317 4.484 4.170 -0.004 0.000 0.292 61 I C -0.907 175.197 176.117 -0.022 0.000 1.066 61 I CA -0.828 60.447 61.300 -0.042 0.000 1.053 61 I CB 2.252 40.199 38.000 -0.089 0.000 1.241 61 I HN 0.450 nan 8.210 nan 0.000 0.421 62 K N 7.147 127.473 120.400 -0.124 0.000 2.265 62 K HA 0.592 4.910 4.320 -0.004 0.000 0.267 62 K C -1.680 174.686 176.600 -0.390 0.000 0.994 62 K CA -0.544 55.571 56.287 -0.287 0.000 0.860 62 K CB 1.531 33.883 32.500 -0.247 0.000 1.099 62 K HN 0.576 nan 8.250 nan 0.000 0.448 63 L N 4.573 125.508 121.223 -0.479 0.000 2.298 63 L HA 0.424 4.761 4.340 -0.004 0.000 0.284 63 L C -1.396 175.209 176.870 -0.441 0.000 1.013 63 L CA -0.453 54.077 54.840 -0.516 0.000 0.824 63 L CB 1.204 42.799 42.059 -0.773 0.000 1.221 63 L HN 0.729 nan 8.230 nan 0.000 0.418 64 D N 4.306 124.520 120.400 -0.310 0.000 2.374 64 D HA 0.474 5.111 4.640 -0.004 0.000 0.239 64 D C -0.704 175.491 176.300 -0.175 0.000 0.991 64 D CA -0.181 53.700 54.000 -0.198 0.000 0.960 64 D CB 2.820 43.564 40.800 -0.093 0.000 1.284 64 D HN 0.423 nan 8.370 nan 0.000 0.512 65 I N 0.650 121.105 120.570 -0.192 0.000 2.498 65 I HA 0.440 4.607 4.170 -0.004 0.000 0.301 65 I C -0.964 174.962 176.117 -0.318 0.000 0.984 65 I CA -0.637 60.491 61.300 -0.287 0.000 1.204 65 I CB 0.827 38.584 38.000 -0.405 0.000 1.362 65 I HN 0.208 nan 8.210 nan 0.000 0.471 66 I N 6.856 127.220 120.570 -0.344 0.000 2.436 66 I HA 0.322 4.490 4.170 -0.004 0.000 0.289 66 I C -0.794 175.111 176.117 -0.353 0.000 1.010 66 I CA -0.466 60.682 61.300 -0.254 0.000 1.098 66 I CB 1.490 39.421 38.000 -0.115 0.000 1.266 66 I HN 0.373 nan 8.210 nan 0.000 0.434 67 F N 3.062 123.010 119.950 -0.003 0.000 2.362 67 F HA 0.223 4.747 4.527 -0.005 0.000 0.311 67 F C 1.631 177.428 175.800 -0.006 0.000 1.161 67 F CA -0.303 57.695 58.000 -0.003 0.000 1.085 67 F CB 0.534 39.534 39.000 0.001 0.000 1.311 67 F HN 0.461 nan 8.300 nan 0.000 0.524 68 E N -0.033 120.315 120.200 0.245 0.000 2.204 68 E HA -0.192 4.156 4.350 -0.004 0.000 0.195 68 E C 1.166 177.817 176.600 0.085 0.000 0.990 68 E CA 1.429 57.900 56.400 0.119 0.000 0.821 68 E CB -0.342 29.416 29.700 0.097 0.000 0.750 68 E HN 0.545 nan 8.360 nan 0.000 0.477 69 D N -1.023 119.438 120.400 0.102 0.000 2.349 69 D HA 0.065 4.703 4.640 -0.004 0.000 0.224 69 D C 1.301 177.638 176.300 0.062 0.000 1.029 69 D CA 0.662 54.701 54.000 0.065 0.000 0.879 69 D CB 0.072 40.902 40.800 0.049 0.000 0.906 69 D HN 0.202 nan 8.370 nan 0.000 0.528 70 G N 0.184 109.029 108.800 0.074 0.000 2.195 70 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.246 70 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.246 70 G C 0.443 175.379 174.900 0.061 0.000 0.984 70 G CA 0.351 45.476 45.100 0.042 0.000 0.633 70 G HN 0.852 nan 8.290 nan 0.000 0.525 71 S N -0.244 115.526 115.700 0.117 0.000 2.572 71 S HA 0.544 5.011 4.470 -0.004 0.000 0.279 71 S C -0.086 174.615 174.600 0.169 0.000 1.341 71 S CA 0.595 58.881 58.200 0.143 0.000 1.043 71 S CB 2.210 65.510 63.200 0.166 0.000 0.887 71 S HN 0.729 nan 8.310 nan 0.000 0.516 72 E N 0.762 121.038 120.200 0.127 0.000 2.292 72 E HA 0.459 4.806 4.350 -0.004 0.000 0.272 72 E C -1.378 175.272 176.600 0.083 0.000 0.881 72 E CA -0.872 55.571 56.400 0.072 0.000 0.754 72 E CB 0.951 30.681 29.700 0.050 0.000 1.201 72 E HN 0.565 nan 8.360 nan 0.000 0.425 73 K N 2.745 123.170 120.400 0.042 0.000 2.435 73 K HA 0.333 4.651 4.320 -0.004 0.000 0.251 73 K C -0.770 175.819 176.600 -0.018 0.000 0.954 73 K CA -1.091 55.226 56.287 0.050 0.000 0.820 73 K CB 1.726 34.295 32.500 0.116 0.000 1.292 73 K HN 0.529 nan 8.250 nan 0.000 0.436 74 L N 2.808 124.020 121.223 -0.018 0.000 2.455 74 L HA 0.048 4.386 4.340 -0.004 0.000 0.272 74 L C 0.715 177.571 176.870 -0.022 0.000 1.174 74 L CA 0.549 55.339 54.840 -0.084 0.000 0.869 74 L CB 0.073 42.080 42.059 -0.086 0.000 1.130 74 L HN 0.664 nan 8.230 nan 0.000 0.474 75 L N 5.422 126.589 121.223 -0.093 0.000 2.262 75 L HA 0.208 4.546 4.340 -0.004 0.000 0.197 75 L C -0.283 176.726 176.870 0.233 0.000 1.073 75 L CA 0.146 55.022 54.840 0.060 0.000 0.800 75 L CB -0.205 41.793 42.059 -0.101 0.000 0.987 75 L HN 0.780 nan 8.230 nan 0.000 0.470 76 Y N -4.129 116.148 120.300 -0.037 0.000 2.677 76 Y HA 0.508 5.055 4.550 -0.005 0.000 0.334 76 Y C -1.454 174.264 175.900 -0.303 0.000 1.196 76 Y CA -1.880 56.147 58.100 -0.122 0.000 1.059 76 Y CB 0.571 39.049 38.460 0.029 0.000 1.315 76 Y HN -0.190 nan 8.280 nan 0.000 0.455 77 Y N 1.418 121.792 120.300 0.122 0.000 2.376 77 Y HA 0.817 5.365 4.550 -0.004 0.000 0.325 77 Y C 0.135 176.085 175.900 0.083 0.000 1.199 77 Y CA -0.407 57.727 58.100 0.057 0.000 1.206 77 Y CB 2.088 40.518 38.460 -0.051 0.000 1.229 77 Y HN 0.867 nan 8.280 nan 0.000 0.480 78 A N 0.925 123.875 122.820 0.217 0.000 2.427 78 A HA 0.783 5.100 4.320 -0.004 0.000 0.298 78 A C -0.380 177.220 177.584 0.028 0.000 1.036 78 A CA -0.045 52.053 52.037 0.101 0.000 0.701 78 A CB 0.969 20.079 19.000 0.183 0.000 1.250 78 A HN 0.887 nan 8.150 nan 0.000 0.412 79 G N 0.137 108.919 108.800 -0.030 0.000 3.209 79 G HA2 0.643 4.601 3.960 -0.004 0.000 0.236 79 G HA3 0.643 4.601 3.960 -0.004 0.000 0.236 79 G C 0.420 175.263 174.900 -0.095 0.000 1.329 79 G CA -0.206 44.861 45.100 -0.055 0.000 1.015 79 G HN 1.455 nan 8.290 nan 0.000 0.571 80 G N -0.446 108.295 108.800 -0.098 0.000 2.265 80 G HA2 0.297 4.255 3.960 -0.004 0.000 0.240 80 G HA3 0.297 4.255 3.960 -0.004 0.000 0.240 80 G C 0.570 175.385 174.900 -0.141 0.000 1.270 80 G CA 0.826 45.845 45.100 -0.135 0.000 0.901 80 G HN 0.873 nan 8.290 nan 0.000 0.507 81 N N -0.128 118.409 118.700 -0.271 0.000 2.965 81 N HA -0.189 4.549 4.740 -0.004 0.000 0.232 81 N C 0.673 176.200 175.510 0.029 0.000 0.913 81 N CA 1.272 54.265 53.050 -0.094 0.000 0.981 81 N CB -1.298 37.255 38.487 0.111 0.000 1.077 81 N HN 0.519 nan 8.380 nan 0.000 0.589 82 S N 0.432 116.076 115.700 -0.093 0.000 2.593 82 S HA 0.440 4.907 4.470 -0.004 0.000 0.269 82 S C 0.236 174.871 174.600 0.057 0.000 1.334 82 S CA -0.221 57.975 58.200 -0.006 0.000 1.015 82 S CB 1.339 64.517 63.200 -0.036 0.000 0.912 82 S HN 0.295 nan 8.310 nan 0.000 0.541 83 L N 2.818 124.106 121.223 0.107 0.000 2.381 83 L HA 0.585 4.923 4.340 -0.004 0.000 0.274 83 L C -1.234 175.669 176.870 0.055 0.000 0.988 83 L CA -0.194 54.723 54.840 0.128 0.000 0.824 83 L CB 1.194 43.327 42.059 0.125 0.000 1.263 83 L HN 0.586 nan 8.230 nan 0.000 0.410 84 I N 4.525 125.121 120.570 0.042 0.000 2.304 84 I HA 0.328 4.495 4.170 -0.004 0.000 0.291 84 I C 1.174 177.272 176.117 -0.033 0.000 1.018 84 I CA -0.162 61.168 61.300 0.050 0.000 1.260 84 I CB 1.546 39.529 38.000 -0.029 0.000 1.390 84 I HN 0.844 nan 8.210 nan 0.000 0.475 85 G N 5.528 114.307 108.800 -0.035 0.000 3.440 85 G HA2 0.070 4.027 3.960 -0.004 0.000 0.263 85 G HA3 0.070 4.027 3.960 -0.004 0.000 0.263 85 G C 0.649 175.593 174.900 0.074 0.000 1.236 85 G CA -0.329 44.717 45.100 -0.090 0.000 0.927 85 G HN 0.543 nan 8.290 nan 0.000 0.530 86 K N 0.862 121.269 120.400 0.012 0.000 2.751 86 K HA 0.175 4.492 4.320 -0.004 0.000 0.252 86 K C 1.099 177.674 176.600 -0.042 0.000 1.277 86 K CA -0.498 55.797 56.287 0.015 0.000 1.226 86 K CB 0.483 32.969 32.500 -0.023 0.000 1.658 86 K HN 0.134 nan 8.250 nan 0.000 0.303 87 L N 0.669 121.835 121.223 -0.094 0.000 2.291 87 L HA -0.019 4.319 4.340 -0.004 0.000 0.214 87 L C -0.279 176.216 176.870 -0.626 0.000 1.120 87 L CA 1.503 56.098 54.840 -0.408 0.000 0.799 87 L CB -0.008 41.697 42.059 -0.591 0.000 0.925 87 L HN 0.244 nan 8.230 nan 0.000 0.446 88 Y N -1.411 118.939 120.300 0.082 0.000 2.581 88 Y HA 0.506 5.054 4.550 -0.003 0.000 0.345 88 Y C -2.068 173.860 175.900 0.048 0.000 1.036 88 Y CA -2.705 55.432 58.100 0.060 0.000 1.042 88 Y CB 0.462 38.950 38.460 0.047 0.000 1.289 88 Y HN -0.178 nan 8.280 nan 0.000 0.471 89 P HA 0.054 nan 4.420 nan 0.000 0.268 89 P C 0.358 177.716 177.300 0.098 0.000 1.205 89 P CA 0.076 63.246 63.100 0.117 0.000 0.771 89 P CB 1.187 32.942 31.700 0.091 0.000 0.858 90 T N -2.507 112.085 114.554 0.064 0.000 2.959 90 T HA 0.330 4.677 4.350 -0.004 0.000 0.254 90 T C 1.291 176.005 174.700 0.024 0.000 1.003 90 T CA 0.672 62.798 62.100 0.043 0.000 0.950 90 T CB -0.354 68.534 68.868 0.034 0.000 1.090 90 T HN 0.590 nan 8.240 nan 0.000 0.503 91 G N 1.958 110.771 108.800 0.022 0.000 2.225 91 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.254 91 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.254 91 G C -0.109 174.792 174.900 0.002 0.000 0.988 91 G CA -0.090 45.020 45.100 0.016 0.000 0.625 91 G HN 0.630 nan 8.290 nan 0.000 0.527 92 N N 0.909 119.598 118.700 -0.018 0.000 2.518 92 N HA 0.378 5.115 4.740 -0.004 0.000 0.283 92 N C -0.517 174.951 175.510 -0.069 0.000 1.119 92 N CA -0.461 52.551 53.050 -0.064 0.000 0.983 92 N CB 1.007 39.435 38.487 -0.098 0.000 1.139 92 N HN 0.252 nan 8.380 nan 0.000 0.465 93 N N 2.158 120.795 118.700 -0.105 0.000 2.408 93 N HA 0.231 4.969 4.740 -0.004 0.000 0.257 93 N C -1.116 174.328 175.510 -0.112 0.000 1.064 93 N CA -0.184 52.813 53.050 -0.088 0.000 0.952 93 N CB 0.287 38.722 38.487 -0.087 0.000 1.093 93 N HN 0.368 nan 8.380 nan 0.000 0.490 94 I N 3.631 124.163 120.570 -0.063 0.000 2.509 94 I HA 0.256 4.424 4.170 -0.004 0.000 0.293 94 I C -0.900 175.235 176.117 0.030 0.000 1.020 94 I CA -0.782 60.479 61.300 -0.065 0.000 1.088 94 I CB 1.101 39.046 38.000 -0.092 0.000 1.267 94 I HN 0.457 nan 8.210 nan 0.000 0.430 95 Y N 5.609 125.822 120.300 -0.144 0.000 2.338 95 Y HA 0.741 5.288 4.550 -0.005 0.000 0.333 95 Y C -0.853 174.955 175.900 -0.153 0.000 0.968 95 Y CA -1.365 56.663 58.100 -0.120 0.000 1.123 95 Y CB 1.718 40.118 38.460 -0.099 0.000 1.165 95 Y HN 0.612 nan 8.280 nan 0.000 0.452 96 A N 4.701 127.277 122.820 -0.407 0.000 2.335 96 A HA 0.699 5.017 4.320 -0.004 0.000 0.304 96 A C -0.595 176.666 177.584 -0.538 0.000 1.118 96 A CA -0.319 51.439 52.037 -0.465 0.000 0.757 96 A CB 0.489 19.301 19.000 -0.313 0.000 1.188 96 A HN 0.802 nan 8.150 nan 0.000 0.460 97 T N -0.326 113.900 114.554 -0.546 0.000 2.918 97 T HA 0.754 5.102 4.350 -0.004 0.000 0.286 97 T C 0.058 174.628 174.700 -0.216 0.000 1.026 97 T CA -0.135 61.736 62.100 -0.383 0.000 1.031 97 T CB 1.745 70.395 68.868 -0.363 0.000 1.046 97 T HN 1.513 nan 8.240 nan 0.000 0.479 98 A N 3.113 125.854 122.820 -0.130 0.000 2.347 98 A HA 0.506 4.823 4.320 -0.004 0.000 0.287 98 A C 1.116 178.690 177.584 -0.017 0.000 1.199 98 A CA -0.759 51.248 52.037 -0.050 0.000 0.851 98 A CB -0.285 18.732 19.000 0.028 0.000 1.118 98 A HN 1.001 nan 8.150 nan 0.000 0.525 99 M N 1.081 120.676 119.600 -0.008 0.000 2.558 99 M HA 0.053 4.530 4.480 -0.004 0.000 0.255 99 M C 0.516 176.824 176.300 0.012 0.000 1.113 99 M CA 0.999 56.306 55.300 0.010 0.000 1.097 99 M CB -0.014 32.604 32.600 0.031 0.000 1.426 99 M HN 0.886 nan 8.290 nan 0.000 0.488 100 E N -1.341 118.868 120.200 0.015 0.000 2.454 100 E HA 0.429 4.777 4.350 -0.004 0.000 0.279 100 E C -2.913 173.707 176.600 0.033 0.000 1.029 100 E CA -2.521 53.889 56.400 0.018 0.000 0.831 100 E CB 0.564 30.268 29.700 0.006 0.000 1.405 100 E HN -0.240 nan 8.360 nan 0.000 0.463 101 P HA 0.084 nan 4.420 nan 0.000 0.264 101 P C -0.929 176.404 177.300 0.055 0.000 1.193 101 P CA 0.234 63.364 63.100 0.050 0.000 0.763 101 P CB 0.474 32.194 31.700 0.033 0.000 0.810 102 T N 3.503 118.115 114.554 0.098 0.000 2.881 102 T HA 0.420 4.767 4.350 -0.004 0.000 0.290 102 T C -0.438 174.358 174.700 0.159 0.000 1.000 102 T CA -0.687 61.477 62.100 0.106 0.000 0.978 102 T CB 1.363 70.290 68.868 0.098 0.000 0.997 102 T HN 0.262 nan 8.240 nan 0.000 0.443 103 R N 2.245 122.808 120.500 0.103 0.000 2.294 103 R HA 0.664 5.002 4.340 -0.004 0.000 0.319 103 R C -0.123 176.258 176.300 0.135 0.000 0.984 103 R CA -0.393 55.776 56.100 0.115 0.000 0.861 103 R CB 0.638 30.974 30.300 0.059 0.000 1.104 103 R HN 0.792 nan 8.270 nan 0.000 0.451 104 T N 0.047 114.749 114.554 0.246 0.000 2.924 104 T HA 0.478 4.825 4.350 -0.004 0.000 0.291 104 T C -0.904 173.982 174.700 0.311 0.000 1.045 104 T CA -0.814 61.451 62.100 0.276 0.000 1.015 104 T CB 1.651 70.797 68.868 0.463 0.000 1.103 104 T HN 0.618 nan 8.240 nan 0.000 0.496 105 C N 2.745 122.217 119.300 0.287 0.000 2.397 105 C HA 0.742 5.200 4.460 -0.004 0.000 0.325 105 C C -1.531 173.531 174.990 0.121 0.000 1.201 105 C CA -0.847 58.280 59.018 0.181 0.000 1.377 105 C CB -0.696 27.087 27.740 0.072 0.000 2.038 105 C HN 0.866 nan 8.230 nan 0.000 0.457 106 W N 5.465 126.649 121.300 -0.194 0.000 2.335 106 W HA 0.536 5.193 4.660 -0.005 0.000 0.307 106 W C -0.555 175.814 176.519 -0.251 0.000 1.117 106 W CA -0.661 56.624 57.345 -0.100 0.000 1.228 106 W CB 0.387 29.836 29.460 -0.019 0.000 1.240 106 W HN 0.534 nan 8.180 nan 0.000 0.468 107 F N 3.244 123.285 119.950 0.152 0.000 2.361 107 F HA 0.277 4.801 4.527 -0.005 0.000 0.364 107 F C 1.089 176.906 175.800 0.028 0.000 1.117 107 F CA -0.919 57.115 58.000 0.056 0.000 1.071 107 F CB 0.613 39.599 39.000 -0.025 0.000 1.188 107 F HN 0.212 nan 8.300 nan 0.000 0.464 108 S N 1.408 117.217 115.700 0.182 0.000 2.596 108 S HA 0.037 4.505 4.470 -0.004 0.000 0.260 108 S C 1.369 175.998 174.600 0.049 0.000 1.336 108 S CA -0.436 57.824 58.200 0.100 0.000 0.993 108 S CB 0.922 64.171 63.200 0.081 0.000 0.923 108 S HN 0.813 nan 8.310 nan 0.000 0.567 109 E N 0.962 121.169 120.200 0.011 0.000 2.070 109 E HA -0.271 4.076 4.350 -0.004 0.000 0.197 109 E C 2.018 178.624 176.600 0.009 0.000 1.004 109 E CA 1.643 58.051 56.400 0.014 0.000 0.805 109 E CB -0.204 29.537 29.700 0.068 0.000 0.744 109 E HN 0.779 nan 8.360 nan 0.000 0.451 110 K N 0.316 120.730 120.400 0.023 0.000 2.032 110 K HA -0.186 4.132 4.320 -0.004 0.000 0.209 110 K C 2.347 178.936 176.600 -0.017 0.000 1.048 110 K CA 1.932 58.226 56.287 0.012 0.000 0.927 110 K CB -0.259 32.255 32.500 0.024 0.000 0.712 110 K HN 0.170 nan 8.250 nan 0.000 0.441 111 S N 0.811 116.516 115.700 0.008 0.000 2.383 111 S HA -0.108 4.360 4.470 -0.004 0.000 0.227 111 S C 2.121 176.662 174.600 -0.099 0.000 1.026 111 S CA 0.925 59.139 58.200 0.022 0.000 0.981 111 S CB -0.576 62.699 63.200 0.124 0.000 0.818 111 S HN 0.358 nan 8.310 nan 0.000 0.472 112 L N 0.949 122.048 121.223 -0.207 0.000 2.079 112 L HA -0.094 4.243 4.340 -0.004 0.000 0.210 112 L C 3.132 179.489 176.870 -0.855 0.000 1.081 112 L CA 1.517 55.951 54.840 -0.676 0.000 0.752 112 L CB -0.539 41.192 42.059 -0.547 0.000 0.896 112 L HN 0.320 nan 8.230 nan 0.000 0.433 113 R N -0.629 119.663 120.500 -0.348 0.000 2.091 113 R HA -0.144 4.193 4.340 -0.004 0.000 0.238 113 R C 2.305 178.493 176.300 -0.186 0.000 1.136 113 R CA 1.931 57.926 56.100 -0.175 0.000 0.959 113 R CB -0.784 29.496 30.300 -0.033 0.000 0.856 113 R HN 0.331 nan 8.270 nan 0.000 0.437 114 T N 0.823 115.274 114.554 -0.170 0.000 2.684 114 T HA -0.127 4.220 4.350 -0.004 0.000 0.267 114 T C 2.034 176.620 174.700 -0.191 0.000 1.036 114 T CA 1.525 63.554 62.100 -0.119 0.000 1.148 114 T CB -0.265 68.569 68.868 -0.057 0.000 0.863 114 T HN -0.005 nan 8.240 nan 0.000 0.436 115 V N 1.161 120.865 119.914 -0.351 0.000 2.282 115 V HA -0.171 3.946 4.120 -0.004 0.000 0.249 115 V C 2.248 178.099 176.094 -0.405 0.000 1.057 115 V CA 1.775 63.771 62.300 -0.506 0.000 1.032 115 V CB -0.828 30.546 31.823 -0.747 0.000 0.645 115 V HN 0.392 nan 8.190 nan 0.000 0.447 116 F N 0.478 120.280 119.950 -0.247 0.000 2.234 116 F HA -0.020 4.505 4.527 -0.005 0.000 0.299 116 F C 2.480 178.193 175.800 -0.145 0.000 1.087 116 F CA 0.799 58.670 58.000 -0.215 0.000 1.340 116 F CB -1.032 37.854 39.000 -0.190 0.000 1.031 116 F HN 0.058 nan 8.300 nan 0.000 0.500 117 R N -0.530 119.995 120.500 0.041 0.000 2.189 117 R HA -0.069 4.269 4.340 -0.004 0.000 0.223 117 R C 1.833 178.132 176.300 -0.001 0.000 1.092 117 R CA 1.595 57.707 56.100 0.020 0.000 0.989 117 R CB -0.613 29.691 30.300 0.005 0.000 0.876 117 R HN 0.236 nan 8.270 nan 0.000 0.457 118 T N -0.708 113.821 114.554 -0.041 0.000 2.983 118 T HA -0.037 4.310 4.350 -0.004 0.000 0.250 118 T C 0.184 174.865 174.700 -0.031 0.000 1.037 118 T CA 0.711 62.792 62.100 -0.032 0.000 1.142 118 T CB 0.190 69.025 68.868 -0.056 0.000 0.876 118 T HN 0.066 nan 8.240 nan 0.000 0.455 119 D N 0.504 120.845 120.400 -0.098 0.000 2.319 119 D HA 0.130 4.767 4.640 -0.004 0.000 0.237 119 D C 0.492 176.775 176.300 -0.027 0.000 1.353 119 D CA -0.317 53.646 54.000 -0.062 0.000 0.992 119 D CB 0.992 41.730 40.800 -0.103 0.000 1.368 119 D HN 0.164 nan 8.370 nan 0.000 0.564 120 E N 2.134 122.345 120.200 0.018 0.000 2.204 120 E HA -0.205 4.143 4.350 -0.004 0.000 0.195 120 E C 0.363 176.989 176.600 0.043 0.000 0.990 120 E CA 0.981 57.392 56.400 0.018 0.000 0.821 120 E CB 0.324 30.059 29.700 0.059 0.000 0.750 120 E HN 0.364 nan 8.360 nan 0.000 0.477 121 D N 0.138 120.586 120.400 0.080 0.000 2.263 121 D HA -0.144 4.493 4.640 -0.004 0.000 0.208 121 D C 1.656 177.997 176.300 0.069 0.000 0.971 121 D CA 0.719 54.799 54.000 0.133 0.000 0.867 121 D CB -0.022 40.835 40.800 0.095 0.000 0.929 121 D HN 0.287 nan 8.370 nan 0.000 0.492 122 M N -0.101 119.489 119.600 -0.016 0.000 2.296 122 M HA -0.018 4.459 4.480 -0.004 0.000 0.265 122 M C 2.107 178.266 176.300 -0.235 0.000 1.064 122 M CA 0.519 55.794 55.300 -0.042 0.000 1.109 122 M CB -0.587 32.005 32.600 -0.013 0.000 1.396 122 M HN 0.076 nan 8.290 nan 0.000 0.430 123 I N -0.693 119.490 120.570 -0.645 0.000 2.226 123 I HA -0.291 3.876 4.170 -0.004 0.000 0.245 123 I C 1.915 177.238 176.117 -1.323 0.000 1.100 123 I CA 1.331 61.814 61.300 -1.363 0.000 1.374 123 I CB -0.419 36.548 38.000 -1.722 0.000 1.057 123 I HN 0.071 nan 8.210 nan 0.000 0.413 124 F N 0.581 120.163 119.950 -0.613 0.000 2.293 124 F HA -0.090 4.435 4.527 -0.004 0.000 0.297 124 F C 2.501 178.185 175.800 -0.193 0.000 1.089 124 F CA 0.725 58.498 58.000 -0.378 0.000 1.377 124 F CB -0.451 38.445 39.000 -0.174 0.000 1.051 124 F HN -0.025 nan 8.300 nan 0.000 0.511 125 E N 0.665 120.872 120.200 0.011 0.000 2.077 125 E HA -0.167 4.180 4.350 -0.004 0.000 0.193 125 E C 2.418 179.008 176.600 -0.016 0.000 0.989 125 E CA 1.155 57.591 56.400 0.061 0.000 0.800 125 E CB -0.627 29.159 29.700 0.144 0.000 0.746 125 E HN 0.424 nan 8.360 nan 0.000 0.452 126 I N 0.488 120.997 120.570 -0.102 0.000 2.226 126 I HA -0.254 3.913 4.170 -0.004 0.000 0.245 126 I C 2.138 178.302 176.117 0.078 0.000 1.100 126 I CA 0.819 62.073 61.300 -0.077 0.000 1.374 126 I CB -0.326 37.623 38.000 -0.084 0.000 1.057 126 I HN -0.038 nan 8.210 nan 0.000 0.413 127 F N 1.595 121.514 119.950 -0.051 0.000 2.120 127 F HA -0.237 4.288 4.527 -0.004 0.000 0.300 127 F C 2.447 178.182 175.800 -0.109 0.000 1.095 127 F CA 1.276 59.262 58.000 -0.023 0.000 1.249 127 F CB -1.206 37.747 39.000 -0.078 0.000 0.995 127 F HN 0.013 nan 8.300 nan 0.000 0.480 128 K N -0.061 120.289 120.400 -0.083 0.000 2.063 128 K HA -0.212 4.105 4.320 -0.004 0.000 0.208 128 K C 2.060 178.305 176.600 -0.592 0.000 1.048 128 K CA 1.406 57.362 56.287 -0.551 0.000 0.928 128 K CB -0.425 31.367 32.500 -1.180 0.000 0.713 128 K HN 0.230 nan 8.250 nan 0.000 0.442 129 N N 0.217 118.709 118.700 -0.347 0.000 2.084 129 N HA -0.177 4.560 4.740 -0.004 0.000 0.190 129 N C 1.778 177.224 175.510 -0.107 0.000 1.030 129 N CA 1.448 54.437 53.050 -0.101 0.000 0.849 129 N CB -0.041 38.439 38.487 -0.011 0.000 1.012 129 N HN 0.162 nan 8.380 nan 0.000 0.423 130 Y N 1.168 121.426 120.300 -0.069 0.000 2.145 130 Y HA -0.142 4.406 4.550 -0.003 0.000 0.286 130 Y C 2.332 178.158 175.900 -0.123 0.000 1.145 130 Y CA 0.803 58.862 58.100 -0.068 0.000 1.148 130 Y CB -0.813 37.640 38.460 -0.011 0.000 0.981 130 Y HN 0.077 nan 8.280 nan 0.000 0.507 131 L N -0.487 120.757 121.223 0.035 0.000 2.079 131 L HA -0.221 4.117 4.340 -0.004 0.000 0.210 131 L C 2.122 178.919 176.870 -0.121 0.000 1.081 131 L CA 2.274 57.074 54.840 -0.068 0.000 0.752 131 L CB -1.159 40.836 42.059 -0.107 0.000 0.896 131 L HN 0.177 nan 8.230 nan 0.000 0.433 132 T N -0.527 113.926 114.554 -0.168 0.000 2.746 132 T HA -0.181 4.167 4.350 -0.004 0.000 0.267 132 T C 1.869 176.376 174.700 -0.322 0.000 1.039 132 T CA 1.747 63.734 62.100 -0.188 0.000 1.142 132 T CB -0.124 68.702 68.868 -0.070 0.000 0.866 132 T HN 0.383 nan 8.240 nan 0.000 0.444 133 K N 0.532 120.684 120.400 -0.413 0.000 2.025 133 K HA -0.015 4.302 4.320 -0.004 0.000 0.207 133 K C 2.351 178.935 176.600 -0.028 0.000 1.049 133 K CA 0.906 56.913 56.287 -0.466 0.000 0.933 133 K CB -0.420 31.913 32.500 -0.278 0.000 0.714 133 K HN 0.129 nan 8.250 nan 0.000 0.438 134 V N 1.573 121.496 119.914 0.015 0.000 2.343 134 V HA -0.273 3.844 4.120 -0.004 0.000 0.247 134 V C 2.375 178.483 176.094 0.024 0.000 1.051 134 V CA 2.099 64.434 62.300 0.058 0.000 1.036 134 V CB -0.763 31.065 31.823 0.007 0.000 0.654 134 V HN 0.370 nan 8.190 nan 0.000 0.451 135 A N -1.014 121.785 122.820 -0.035 0.000 1.933 135 A HA -0.266 4.051 4.320 -0.004 0.000 0.218 135 A C 2.154 179.711 177.584 -0.046 0.000 1.175 135 A CA 2.091 54.100 52.037 -0.045 0.000 0.628 135 A CB -0.737 18.215 19.000 -0.079 0.000 0.814 135 A HN 0.645 nan 8.150 nan 0.000 0.444 136 Y N -0.872 119.333 120.300 -0.159 0.000 2.089 136 Y HA -0.254 4.293 4.550 -0.004 0.000 0.282 136 Y C 2.189 177.974 175.900 -0.191 0.000 1.139 136 Y CA 2.130 60.107 58.100 -0.205 0.000 1.123 136 Y CB -0.520 37.745 38.460 -0.325 0.000 0.980 136 Y HN 0.360 nan 8.280 nan 0.000 0.493 137 Y N -0.451 119.843 120.300 -0.010 0.000 2.263 137 Y HA -0.031 4.516 4.550 -0.004 0.000 0.292 137 Y C 2.601 178.456 175.900 -0.074 0.000 1.130 137 Y CA 0.981 59.069 58.100 -0.021 0.000 1.179 137 Y CB -1.094 37.437 38.460 0.118 0.000 0.998 137 Y HN 0.232 nan 8.280 nan 0.000 0.532 138 A N 0.338 123.203 122.820 0.074 0.000 1.873 138 A HA -0.205 4.112 4.320 -0.004 0.000 0.215 138 A C 2.326 179.896 177.584 -0.023 0.000 1.186 138 A CA 1.707 53.760 52.037 0.027 0.000 0.616 138 A CB -0.712 18.298 19.000 0.017 0.000 0.823 138 A HN 0.403 nan 8.150 nan 0.000 0.442 139 R N -0.504 119.952 120.500 -0.073 0.000 2.105 139 R HA -0.226 4.111 4.340 -0.004 0.000 0.239 139 R C 2.380 178.623 176.300 -0.095 0.000 1.135 139 R CA 2.015 58.067 56.100 -0.081 0.000 0.967 139 R CB -0.292 29.943 30.300 -0.108 0.000 0.861 139 R HN 0.729 nan 8.270 nan 0.000 0.442 140 Q N -0.100 119.592 119.800 -0.180 0.000 2.083 140 Q HA -0.099 4.238 4.340 -0.004 0.000 0.198 140 Q C 2.048 178.031 176.000 -0.029 0.000 0.969 140 Q CA 1.587 57.299 55.803 -0.152 0.000 0.838 140 Q CB 0.152 28.737 28.738 -0.255 0.000 0.900 140 Q HN 0.245 nan 8.270 nan 0.000 0.436 141 V N 1.241 121.158 119.914 0.005 0.000 2.252 141 V HA -0.360 3.757 4.120 -0.004 0.000 0.249 141 V C 2.389 178.488 176.094 0.008 0.000 1.056 141 V CA 2.109 64.424 62.300 0.024 0.000 1.022 141 V CB -1.233 30.611 31.823 0.034 0.000 0.641 141 V HN 0.561 nan 8.190 nan 0.000 0.445 142 A N -1.074 121.746 122.820 -0.000 0.000 1.902 142 A HA -0.268 4.049 4.320 -0.004 0.000 0.217 142 A C 2.305 179.888 177.584 -0.002 0.000 1.181 142 A CA 1.934 53.967 52.037 -0.008 0.000 0.623 142 A CB -0.569 18.427 19.000 -0.006 0.000 0.818 142 A HN 0.592 nan 8.150 nan 0.000 0.443 143 E N -0.637 119.588 120.200 0.043 0.000 2.085 143 E HA -0.216 4.131 4.350 -0.004 0.000 0.194 143 E C 2.011 178.677 176.600 0.111 0.000 0.994 143 E CA 1.610 58.093 56.400 0.139 0.000 0.801 143 E CB -0.189 29.585 29.700 0.123 0.000 0.743 143 E HN 0.702 nan 8.360 nan 0.000 0.453 144 M N 0.358 119.989 119.600 0.052 0.000 2.296 144 M HA -0.108 4.369 4.480 -0.004 0.000 0.265 144 M C 1.383 177.687 176.300 0.005 0.000 1.064 144 M CA 0.811 56.133 55.300 0.038 0.000 1.109 144 M CB 0.059 32.677 32.600 0.031 0.000 1.396 144 M HN -0.063 nan 8.290 nan 0.000 0.430 145 N N -0.722 117.965 118.700 -0.022 0.000 2.398 145 N HA 0.032 4.770 4.740 -0.004 0.000 0.188 145 N C 0.980 176.423 175.510 -0.113 0.000 1.122 145 N CA 0.865 53.885 53.050 -0.051 0.000 0.866 145 N CB 0.212 38.673 38.487 -0.043 0.000 0.970 145 N HN 0.310 nan 8.380 nan 0.000 0.462 146 T N -1.527 112.915 114.554 -0.188 0.000 3.019 146 T HA 0.196 4.543 4.350 -0.004 0.000 0.247 146 T C -0.099 174.293 174.700 -0.513 0.000 0.992 146 T CA 0.329 62.166 62.100 -0.438 0.000 1.036 146 T CB 0.460 68.897 68.868 -0.719 0.000 1.063 146 T HN 0.032 nan 8.240 nan 0.000 0.476 147 Y N 2.778 123.076 120.300 -0.004 0.000 2.425 147 Y HA 0.480 5.027 4.550 -0.004 0.000 0.344 147 Y C 0.178 176.077 175.900 -0.003 0.000 0.969 147 Y CA -1.966 56.133 58.100 -0.002 0.000 1.052 147 Y CB 1.061 39.520 38.460 -0.001 0.000 1.215 147 Y HN 0.123 nan 8.280 nan 0.000 0.451 148 N N 2.495 121.289 118.700 0.156 0.000 2.399 148 N HA 0.177 4.914 4.740 -0.004 0.000 0.250 148 N C -2.395 173.162 175.510 0.078 0.000 1.272 148 N CA -1.455 51.647 53.050 0.087 0.000 0.928 148 N CB 0.368 38.894 38.487 0.066 0.000 1.158 148 N HN 0.188 nan 8.380 nan 0.000 0.463 149 P HA -0.162 nan 4.420 nan 0.000 0.216 149 P C 0.902 178.217 177.300 0.025 0.000 1.153 149 P CA 1.851 64.964 63.100 0.021 0.000 0.858 149 P CB -0.074 31.626 31.700 0.001 0.000 0.789 150 T N -0.260 114.316 114.554 0.037 0.000 2.674 150 T HA -0.131 4.216 4.350 -0.004 0.000 0.265 150 T C 1.783 176.503 174.700 0.033 0.000 1.039 150 T CA 1.210 63.334 62.100 0.042 0.000 1.150 150 T CB -1.003 67.894 68.868 0.048 0.000 0.864 150 T HN 0.088 nan 8.240 nan 0.000 0.427 151 I N 0.777 121.370 120.570 0.038 0.000 2.423 151 I HA -0.183 3.984 4.170 -0.004 0.000 0.254 151 I C 2.702 178.792 176.117 -0.045 0.000 1.151 151 I CA 1.245 62.548 61.300 0.005 0.000 1.421 151 I CB -0.353 37.674 38.000 0.045 0.000 1.079 151 I HN 0.180 nan 8.210 nan 0.000 0.431 152 R N 0.472 120.965 120.500 -0.012 0.000 2.115 152 R HA -0.031 4.307 4.340 -0.004 0.000 0.226 152 R C 2.272 178.524 176.300 -0.081 0.000 1.100 152 R CA 1.062 57.137 56.100 -0.041 0.000 0.980 152 R CB -0.202 30.103 30.300 0.007 0.000 0.875 152 R HN 0.353 nan 8.270 nan 0.000 0.445 153 I N 1.041 121.566 120.570 -0.075 0.000 2.202 153 I HA -0.281 3.886 4.170 -0.004 0.000 0.242 153 I C 2.202 178.231 176.117 -0.147 0.000 1.091 153 I CA 1.341 62.544 61.300 -0.162 0.000 1.368 153 I CB -0.269 37.696 38.000 -0.058 0.000 1.058 153 I HN 0.102 nan 8.210 nan 0.000 0.410 154 L N 0.136 121.375 121.223 0.028 0.000 2.127 154 L HA -0.197 4.140 4.340 -0.004 0.000 0.211 154 L C 2.701 179.622 176.870 0.086 0.000 1.089 154 L CA 1.380 56.298 54.840 0.130 0.000 0.757 154 L CB -0.659 41.447 42.059 0.078 0.000 0.899 154 L HN 0.225 nan 8.230 nan 0.000 0.434 155 R N -0.488 120.000 120.500 -0.021 0.000 2.073 155 R HA -0.121 4.217 4.340 -0.004 0.000 0.229 155 R C 2.191 178.502 176.300 0.018 0.000 1.120 155 R CA 0.751 56.843 56.100 -0.013 0.000 0.967 155 R CB -0.414 29.801 30.300 -0.142 0.000 0.862 155 R HN 0.136 nan 8.270 nan 0.000 0.436 156 L N 0.719 121.895 121.223 -0.079 0.000 1.990 156 L HA -0.182 4.155 4.340 -0.004 0.000 0.213 156 L C 1.807 178.645 176.870 -0.053 0.000 1.072 156 L CA 1.797 56.559 54.840 -0.130 0.000 0.755 156 L CB -0.721 41.162 42.059 -0.293 0.000 0.889 156 L HN 0.084 nan 8.230 nan 0.000 0.432 157 F N -2.223 117.752 119.950 0.041 0.000 2.134 157 F HA -0.278 4.246 4.527 -0.004 0.000 0.299 157 F C 2.436 178.257 175.800 0.035 0.000 1.097 157 F CA 1.353 59.373 58.000 0.034 0.000 1.264 157 F CB -0.539 38.487 39.000 0.042 0.000 1.001 157 F HN 0.211 nan 8.300 nan 0.000 0.479 158 Y N 1.478 121.860 120.300 0.135 0.000 2.163 158 Y HA -0.205 4.342 4.550 -0.005 0.000 0.288 158 Y C 2.147 178.048 175.900 0.003 0.000 1.136 158 Y CA 1.656 59.775 58.100 0.031 0.000 1.147 158 Y CB -0.693 37.764 38.460 -0.005 0.000 0.987 158 Y HN 0.089 nan 8.280 nan 0.000 0.509 159 E N -0.417 119.695 120.200 -0.147 0.000 2.110 159 E HA -0.207 4.140 4.350 -0.004 0.000 0.193 159 E C 2.007 178.510 176.600 -0.161 0.000 0.988 159 E CA 1.174 57.449 56.400 -0.208 0.000 0.804 159 E CB -0.282 29.398 29.700 -0.033 0.000 0.745 159 E HN 0.324 nan 8.360 nan 0.000 0.458 160 L N 0.720 121.906 121.223 -0.061 0.000 2.056 160 L HA -0.145 4.193 4.340 -0.004 0.000 0.207 160 L C 2.390 179.232 176.870 -0.046 0.000 1.078 160 L CA 1.327 56.159 54.840 -0.014 0.000 0.749 160 L CB -0.825 41.275 42.059 0.068 0.000 0.901 160 L HN 0.292 nan 8.230 nan 0.000 0.433 161 C N -0.679 118.570 119.300 -0.084 0.000 2.432 161 C HA -0.137 4.320 4.460 -0.004 0.000 0.277 161 C C 3.041 177.916 174.990 -0.192 0.000 1.249 161 C CA 1.346 60.292 59.018 -0.120 0.000 1.725 161 C CB -0.905 26.733 27.740 -0.169 0.000 2.028 161 C HN 0.733 nan 8.230 nan 0.000 0.477 162 S N 0.198 115.693 115.700 -0.341 0.000 2.562 162 S HA -0.033 4.434 4.470 -0.004 0.000 0.221 162 S C 1.506 176.002 174.600 -0.173 0.000 0.975 162 S CA 1.117 59.131 58.200 -0.310 0.000 0.918 162 S CB -0.349 62.558 63.200 -0.487 0.000 0.772 162 S HN 0.836 nan 8.310 nan 0.000 0.531 163 S N 0.984 116.604 115.700 -0.132 0.000 2.502 163 S HA 0.193 4.660 4.470 -0.004 0.000 0.228 163 S C 1.710 176.287 174.600 -0.039 0.000 1.061 163 S CA -0.222 57.931 58.200 -0.077 0.000 0.935 163 S CB -0.267 62.902 63.200 -0.051 0.000 0.809 163 S HN 0.492 nan 8.310 nan 0.000 0.510 164 Q N 0.517 120.303 119.800 -0.024 0.000 2.245 164 Q HA 0.309 4.647 4.340 -0.004 0.000 0.250 164 Q C 0.711 176.726 176.000 0.025 0.000 0.830 164 Q CA 0.086 55.888 55.803 -0.001 0.000 0.950 164 Q CB 0.733 29.471 28.738 -0.000 0.000 1.124 164 Q HN 0.600 nan 8.270 nan 0.000 0.502 165 G N 2.168 111.001 108.800 0.053 0.000 2.334 165 G HA2 0.094 4.051 3.960 -0.004 0.000 0.261 165 G HA3 0.094 4.051 3.960 -0.004 0.000 0.261 165 G C -0.305 174.698 174.900 0.172 0.000 1.257 165 G CA -0.205 44.983 45.100 0.147 0.000 0.935 165 G HN -0.129 nan 8.290 nan 0.000 0.480 166 K N 2.137 122.574 120.400 0.061 0.000 2.227 166 K HA 0.187 4.505 4.320 -0.004 0.000 0.280 166 K C 0.313 176.790 176.600 -0.206 0.000 1.041 166 K CA -1.028 55.237 56.287 -0.036 0.000 0.905 166 K CB 1.830 34.301 32.500 -0.048 0.000 1.068 166 K HN 0.561 nan 8.250 nan 0.000 0.470 167 R N 2.326 122.621 120.500 -0.340 0.000 2.435 167 R HA 0.073 4.411 4.340 -0.004 0.000 0.325 167 R C -0.928 175.157 176.300 -0.359 0.000 1.149 167 R CA 0.054 55.761 56.100 -0.654 0.000 0.995 167 R CB -0.505 29.505 30.300 -0.483 0.000 1.008 167 R HN 0.297 nan 8.270 nan 0.000 0.470 168 V N 5.906 125.622 119.914 -0.329 0.000 2.293 168 V HA 0.555 4.672 4.120 -0.004 0.000 0.275 168 V C 1.250 177.251 176.094 -0.155 0.000 1.021 168 V CA 0.028 62.217 62.300 -0.184 0.000 0.815 168 V CB 0.315 32.059 31.823 -0.131 0.000 1.025 168 V HN 1.033 nan 8.190 nan 0.000 0.448 169 G N 4.324 113.052 108.800 -0.120 0.000 2.583 169 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.292 169 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.292 169 G C 0.789 175.644 174.900 -0.076 0.000 1.203 169 G CA 0.720 45.773 45.100 -0.077 0.000 0.987 169 G HN 0.629 nan 8.290 nan 0.000 0.554 170 D N 0.854 121.236 120.400 -0.030 0.000 2.234 170 D HA 0.064 4.701 4.640 -0.004 0.000 0.205 170 D C 1.901 178.216 176.300 0.024 0.000 0.962 170 D CA 1.968 55.973 54.000 0.008 0.000 0.855 170 D CB -0.274 40.550 40.800 0.039 0.000 0.951 170 D HN 0.792 nan 8.370 nan 0.000 0.500 171 T N -2.939 111.606 114.554 -0.014 0.000 2.892 171 T HA 0.401 4.748 4.350 -0.004 0.000 0.280 171 T C -0.556 174.097 174.700 -0.079 0.000 1.004 171 T CA -0.643 61.453 62.100 -0.006 0.000 0.950 171 T CB 1.347 70.167 68.868 -0.079 0.000 1.309 171 T HN -0.077 nan 8.240 nan 0.000 0.592 172 Y N 0.033 120.271 120.300 -0.103 0.000 2.346 172 Y HA 0.450 4.997 4.550 -0.004 0.000 0.332 172 Y C -0.153 175.675 175.900 -0.120 0.000 0.985 172 Y CA -0.713 57.335 58.100 -0.087 0.000 1.112 172 Y CB 1.984 40.408 38.460 -0.060 0.000 1.170 172 Y HN 0.712 nan 8.280 nan 0.000 0.447 173 E N 5.364 125.566 120.200 0.002 0.000 2.145 173 E HA 0.495 4.842 4.350 -0.004 0.000 0.270 173 E C -1.212 175.390 176.600 0.004 0.000 0.906 173 E CA -0.603 55.778 56.400 -0.032 0.000 0.761 173 E CB 2.002 31.662 29.700 -0.066 0.000 1.116 173 E HN 0.481 nan 8.360 nan 0.000 0.408 174 I N 2.145 122.715 120.570 -0.000 0.000 2.354 174 I HA 0.135 4.302 4.170 -0.004 0.000 0.286 174 I C 0.357 176.472 176.117 -0.004 0.000 1.007 174 I CA -0.565 60.741 61.300 0.011 0.000 1.167 174 I CB 1.652 39.668 38.000 0.027 0.000 1.320 174 I HN 0.340 nan 8.210 nan 0.000 0.458 175 T N 8.790 123.339 114.554 -0.008 0.000 2.863 175 T HA 0.671 5.018 4.350 -0.004 0.000 0.299 175 T C -0.412 174.280 174.700 -0.013 0.000 0.973 175 T CA -0.314 61.777 62.100 -0.015 0.000 0.994 175 T CB -0.331 68.525 68.868 -0.020 0.000 0.961 175 T HN 0.632 nan 8.240 nan 0.000 0.552 176 M N 3.675 123.269 119.600 -0.011 0.000 2.605 176 M HA 0.543 5.020 4.480 -0.004 0.000 0.281 176 M C -3.140 173.152 176.300 -0.013 0.000 1.166 176 M CA -1.975 53.315 55.300 -0.016 0.000 0.875 176 M CB 1.801 34.393 32.600 -0.013 0.000 1.732 176 M HN 0.040 nan 8.290 nan 0.000 0.504 177 P HA 0.397 nan 4.420 nan 0.000 0.280 177 P C -1.526 175.754 177.300 -0.033 0.000 1.386 177 P CA -0.014 63.067 63.100 -0.031 0.000 0.899 177 P CB 0.567 32.236 31.700 -0.051 0.000 1.098 178 L N 3.574 124.799 121.223 0.003 0.000 2.353 178 L HA 0.381 4.718 4.340 -0.004 0.000 0.270 178 L C 0.247 177.142 176.870 0.042 0.000 1.003 178 L CA -0.268 54.583 54.840 0.019 0.000 0.862 178 L CB 1.146 43.243 42.059 0.064 0.000 1.221 178 L HN 0.302 nan 8.230 nan 0.000 0.430 179 S N 2.590 118.299 115.700 0.016 0.000 2.603 179 S HA 0.242 4.710 4.470 -0.004 0.000 0.268 179 S C 0.842 175.478 174.600 0.060 0.000 1.317 179 S CA -0.324 57.895 58.200 0.032 0.000 1.012 179 S CB 1.151 64.353 63.200 0.002 0.000 0.926 179 S HN 0.776 nan 8.310 nan 0.000 0.539 180 Q N 1.017 120.869 119.800 0.086 0.000 2.112 180 Q HA -0.203 4.134 4.340 -0.004 0.000 0.206 180 Q C 2.135 178.180 176.000 0.074 0.000 0.987 180 Q CA 1.784 57.661 55.803 0.125 0.000 0.858 180 Q CB -0.309 28.552 28.738 0.204 0.000 0.905 180 Q HN 0.839 nan 8.270 nan 0.000 0.420 181 K N 0.614 121.008 120.400 -0.010 0.000 2.020 181 K HA -0.208 4.109 4.320 -0.004 0.000 0.212 181 K C 2.273 178.885 176.600 0.020 0.000 1.050 181 K CA 1.932 58.187 56.287 -0.053 0.000 0.929 181 K CB -0.141 32.319 32.500 -0.066 0.000 0.714 181 K HN 0.247 nan 8.250 nan 0.000 0.443 182 S N 0.366 116.088 115.700 0.037 0.000 2.406 182 S HA -0.081 4.386 4.470 -0.004 0.000 0.228 182 S C 2.088 176.720 174.600 0.054 0.000 1.020 182 S CA 0.823 59.064 58.200 0.067 0.000 0.965 182 S CB -0.493 62.734 63.200 0.044 0.000 0.798 182 S HN 0.338 nan 8.310 nan 0.000 0.488 183 I N 2.484 123.075 120.570 0.034 0.000 2.163 183 I HA -0.129 4.039 4.170 -0.004 0.000 0.243 183 I C 2.903 179.028 176.117 0.013 0.000 1.085 183 I CA 1.363 62.663 61.300 -0.001 0.000 1.347 183 I CB -1.033 36.965 38.000 -0.004 0.000 1.044 183 I HN 0.493 nan 8.210 nan 0.000 0.408 184 G N 0.189 109.018 108.800 0.047 0.000 2.433 184 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.216 184 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.216 184 G C 1.485 176.417 174.900 0.053 0.000 1.186 184 G CA 0.694 45.827 45.100 0.055 0.000 0.779 184 G HN 0.404 nan 8.290 nan 0.000 0.543 185 E N 0.040 120.281 120.200 0.067 0.000 2.097 185 E HA -0.159 4.189 4.350 -0.004 0.000 0.196 185 E C 2.488 179.147 176.600 0.099 0.000 1.000 185 E CA 1.072 57.523 56.400 0.084 0.000 0.804 185 E CB -0.196 29.564 29.700 0.100 0.000 0.740 185 E HN 0.538 nan 8.360 nan 0.000 0.454 186 I N 0.665 121.292 120.570 0.096 0.000 2.233 186 I HA -0.212 3.955 4.170 -0.004 0.000 0.243 186 I C 2.701 178.877 176.117 0.097 0.000 1.093 186 I CA 1.558 62.931 61.300 0.121 0.000 1.380 186 I CB -0.350 37.707 38.000 0.096 0.000 1.067 186 I HN 0.182 nan 8.210 nan 0.000 0.413 187 T N -1.871 112.708 114.554 0.042 0.000 3.088 187 T HA 0.191 4.538 4.350 -0.004 0.000 0.259 187 T C 1.617 176.326 174.700 0.015 0.000 1.122 187 T CA 0.462 62.571 62.100 0.015 0.000 1.095 187 T CB 0.024 68.876 68.868 -0.026 0.000 0.930 187 T HN 0.548 nan 8.240 nan 0.000 0.508 188 G N 0.703 109.516 108.800 0.022 0.000 2.147 188 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.244 188 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.244 188 G C -0.031 174.809 174.900 -0.099 0.000 1.005 188 G CA 0.038 45.134 45.100 -0.008 0.000 0.713 188 G HN 0.736 nan 8.290 nan 0.000 0.515 189 V N 1.943 121.809 119.914 -0.081 0.000 2.532 189 V HA 0.501 4.618 4.120 -0.004 0.000 0.295 189 V C 0.847 176.896 176.094 -0.075 0.000 1.041 189 V CA -1.424 60.794 62.300 -0.136 0.000 0.926 189 V CB 1.429 33.228 31.823 -0.040 0.000 0.992 189 V HN 0.345 nan 8.190 nan 0.000 0.457 190 H N 2.556 121.673 119.070 0.080 0.000 2.757 190 H HA 0.083 4.636 4.556 -0.005 0.000 0.370 190 H C 1.190 176.602 175.328 0.141 0.000 1.172 190 H CA 0.416 56.523 56.048 0.098 0.000 1.426 190 H CB 0.647 30.454 29.762 0.076 0.000 1.438 190 H HN 0.815 nan 8.280 nan 0.000 0.612 191 H N 1.137 120.314 119.070 0.177 0.000 2.421 191 H HA -0.082 4.471 4.556 -0.005 0.000 0.298 191 H C 1.522 176.909 175.328 0.097 0.000 1.087 191 H CA 1.021 57.135 56.048 0.110 0.000 1.330 191 H CB 0.519 30.334 29.762 0.088 0.000 1.388 191 H HN 0.237 nan 8.280 nan 0.000 0.526 192 V N 0.341 120.290 119.914 0.059 0.000 2.453 192 V HA -0.200 3.917 4.120 -0.004 0.000 0.247 192 V C 2.403 178.504 176.094 0.012 0.000 1.048 192 V CA 2.017 64.294 62.300 -0.039 0.000 1.049 192 V CB -0.412 31.410 31.823 -0.003 0.000 0.672 192 V HN 0.530 nan 8.190 nan 0.000 0.457 193 T N -0.373 114.229 114.554 0.080 0.000 2.746 193 T HA -0.152 4.196 4.350 -0.004 0.000 0.267 193 T C 1.934 176.677 174.700 0.071 0.000 1.039 193 T CA 1.549 63.695 62.100 0.077 0.000 1.142 193 T CB -0.141 68.782 68.868 0.092 0.000 0.866 193 T HN 0.263 nan 8.240 nan 0.000 0.444 194 V N 1.207 121.176 119.914 0.091 0.000 2.358 194 V HA -0.155 3.962 4.120 -0.004 0.000 0.246 194 V C 2.723 178.876 176.094 0.100 0.000 1.047 194 V CA 1.701 64.069 62.300 0.112 0.000 1.035 194 V CB -0.659 31.261 31.823 0.160 0.000 0.658 194 V HN 0.426 nan 8.190 nan 0.000 0.452 195 S N -0.670 115.051 115.700 0.035 0.000 2.359 195 S HA -0.245 4.222 4.470 -0.004 0.000 0.224 195 S C 2.098 176.709 174.600 0.019 0.000 1.035 195 S CA 1.844 60.040 58.200 -0.005 0.000 1.018 195 S CB -0.363 62.756 63.200 -0.135 0.000 0.876 195 S HN 0.513 nan 8.310 nan 0.000 0.448 196 R N 0.468 120.976 120.500 0.015 0.000 2.280 196 R HA 0.051 4.388 4.340 -0.004 0.000 0.207 196 R C 1.600 177.927 176.300 0.045 0.000 1.043 196 R CA 0.545 56.659 56.100 0.023 0.000 1.006 196 R CB 0.020 30.332 30.300 0.019 0.000 0.885 196 R HN 0.247 nan 8.270 nan 0.000 0.467 197 V N 0.018 119.973 119.914 0.067 0.000 2.492 197 V HA -0.111 4.006 4.120 -0.004 0.000 0.241 197 V C 1.814 177.974 176.094 0.110 0.000 1.041 197 V CA 0.765 63.119 62.300 0.091 0.000 1.057 197 V CB -0.173 31.718 31.823 0.112 0.000 0.711 197 V HN 0.171 nan 8.190 nan 0.000 0.468 198 L N 0.907 122.209 121.223 0.132 0.000 2.017 198 L HA -0.081 4.256 4.340 -0.004 0.000 0.208 198 L C 2.597 179.508 176.870 0.068 0.000 1.073 198 L CA 2.415 57.333 54.840 0.129 0.000 0.745 198 L CB -1.258 40.897 42.059 0.161 0.000 0.894 198 L HN 0.303 nan 8.230 nan 0.000 0.432 199 A N -2.080 120.773 122.820 0.055 0.000 2.070 199 A HA -0.246 4.072 4.320 -0.004 0.000 0.220 199 A C 2.523 180.124 177.584 0.029 0.000 1.159 199 A CA 1.565 53.623 52.037 0.035 0.000 0.656 199 A CB -1.262 17.753 19.000 0.025 0.000 0.800 199 A HN 0.575 nan 8.150 nan 0.000 0.453 200 C N -0.849 118.472 119.300 0.036 0.000 2.476 200 C HA 0.034 4.491 4.460 -0.004 0.000 0.278 200 C C 2.581 177.588 174.990 0.027 0.000 1.274 200 C CA 1.099 60.135 59.018 0.030 0.000 1.713 200 C CB -1.407 26.355 27.740 0.037 0.000 2.039 200 C HN 0.614 nan 8.230 nan 0.000 0.484 201 L N 0.947 122.192 121.223 0.035 0.000 2.131 201 L HA -0.131 4.206 4.340 -0.004 0.000 0.210 201 L C 2.707 179.592 176.870 0.025 0.000 1.092 201 L CA 1.744 56.599 54.840 0.024 0.000 0.759 201 L CB -0.690 41.372 42.059 0.005 0.000 0.903 201 L HN 0.428 nan 8.230 nan 0.000 0.435 202 K N 0.678 121.093 120.400 0.025 0.000 2.001 202 K HA -0.213 4.105 4.320 -0.004 0.000 0.208 202 K C 2.354 178.953 176.600 -0.002 0.000 1.048 202 K CA 1.285 57.593 56.287 0.036 0.000 0.932 202 K CB -0.071 32.450 32.500 0.036 0.000 0.715 202 K HN 0.118 nan 8.250 nan 0.000 0.437 203 R N 0.524 121.022 120.500 -0.003 0.000 2.152 203 R HA -0.094 4.243 4.340 -0.004 0.000 0.232 203 R C 1.348 177.631 176.300 -0.027 0.000 1.117 203 R CA 1.368 57.458 56.100 -0.017 0.000 0.981 203 R CB 0.099 30.395 30.300 -0.005 0.000 0.870 203 R HN 0.228 nan 8.270 nan 0.000 0.451 204 E N 0.723 120.913 120.200 -0.016 0.000 2.481 204 E HA -0.036 4.311 4.350 -0.004 0.000 0.195 204 E C -0.382 176.195 176.600 -0.038 0.000 1.047 204 E CA 0.163 56.552 56.400 -0.018 0.000 0.867 204 E CB 0.007 29.707 29.700 0.001 0.000 0.858 204 E HN 0.318 nan 8.360 nan 0.000 0.513 205 N N -0.016 118.641 118.700 -0.070 0.000 2.663 205 N HA -0.197 4.540 4.740 -0.004 0.000 0.263 205 N C 0.184 175.708 175.510 0.023 0.000 1.109 205 N CA 0.590 53.550 53.050 -0.151 0.000 0.701 205 N CB -1.763 36.582 38.487 -0.237 0.000 0.879 205 N HN 0.273 nan 8.380 nan 0.000 0.550 206 I N -1.714 118.944 120.570 0.146 0.000 4.193 206 I HA 0.245 4.413 4.170 -0.004 0.000 0.287 206 I C 0.286 176.507 176.117 0.174 0.000 1.175 206 I CA 0.294 61.692 61.300 0.163 0.000 1.320 206 I CB 0.345 38.383 38.000 0.063 0.000 1.523 206 I HN 0.037 nan 8.210 nan 0.000 0.450 207 L N 0.560 121.843 121.223 0.100 0.000 2.409 207 L HA 0.470 4.808 4.340 -0.004 0.000 0.262 207 L C -1.682 175.190 176.870 0.003 0.000 0.992 207 L CA -0.509 54.277 54.840 -0.089 0.000 0.817 207 L CB 2.460 44.301 42.059 -0.365 0.000 1.350 207 L HN -0.073 nan 8.230 nan 0.000 0.411 208 D N 2.000 122.354 120.400 -0.078 0.000 2.505 208 D HA 0.143 4.781 4.640 -0.004 0.000 0.250 208 D C -0.693 175.555 176.300 -0.087 0.000 1.164 208 D CA -0.437 53.556 54.000 -0.012 0.000 0.870 208 D CB 1.314 42.168 40.800 0.091 0.000 1.160 208 D HN 0.141 nan 8.370 nan 0.000 0.549 209 K N 4.807 125.167 120.400 -0.067 0.000 2.333 209 K HA 0.114 4.431 4.320 -0.004 0.000 0.241 209 K C 0.202 176.814 176.600 0.020 0.000 1.193 209 K CA -0.371 55.905 56.287 -0.018 0.000 1.142 209 K CB -0.011 32.521 32.500 0.053 0.000 1.731 209 K HN 0.512 nan 8.250 nan 0.000 0.344 210 K N 1.088 121.492 120.400 0.007 0.000 2.132 210 K HA 0.127 4.444 4.320 -0.004 0.000 0.240 210 K C 0.911 177.523 176.600 0.018 0.000 1.036 210 K CA -0.733 55.563 56.287 0.016 0.000 0.888 210 K CB 0.622 33.127 32.500 0.010 0.000 1.071 210 K HN -0.095 nan 8.250 nan 0.000 0.502 211 K N 1.383 121.793 120.400 0.017 0.000 2.001 211 K HA -0.207 4.110 4.320 -0.004 0.000 0.214 211 K C 1.446 178.049 176.600 0.006 0.000 1.050 211 K CA 2.364 58.660 56.287 0.014 0.000 0.934 211 K CB -0.870 31.635 32.500 0.009 0.000 0.718 211 K HN 0.708 nan 8.250 nan 0.000 0.443 212 N N -0.332 118.367 118.700 -0.000 0.000 2.322 212 N HA 0.025 4.762 4.740 -0.004 0.000 0.181 212 N C 0.367 175.871 175.510 -0.009 0.000 1.088 212 N CA 0.020 53.065 53.050 -0.008 0.000 0.885 212 N CB 0.716 39.197 38.487 -0.010 0.000 1.013 212 N HN 0.037 nan 8.380 nan 0.000 0.472 213 K N 0.507 120.902 120.400 -0.009 0.000 2.433 213 K HA 0.501 4.818 4.320 -0.004 0.000 0.252 213 K C -1.661 174.926 176.600 -0.022 0.000 1.015 213 K CA -0.707 55.569 56.287 -0.018 0.000 0.860 213 K CB 1.860 34.343 32.500 -0.029 0.000 1.359 213 K HN -0.184 nan 8.250 nan 0.000 0.452 214 I N 3.627 124.175 120.570 -0.037 0.000 2.439 214 I HA 0.299 4.467 4.170 -0.004 0.000 0.285 214 I C -0.795 175.246 176.117 -0.126 0.000 1.021 214 I CA -0.729 60.526 61.300 -0.074 0.000 1.091 214 I CB 1.409 39.383 38.000 -0.045 0.000 1.242 214 I HN 0.463 nan 8.210 nan 0.000 0.439 215 I N 7.119 127.564 120.570 -0.208 0.000 2.330 215 I HA 0.267 4.435 4.170 -0.004 0.000 0.286 215 I C 0.221 176.044 176.117 -0.492 0.000 1.025 215 I CA -0.786 60.303 61.300 -0.352 0.000 1.197 215 I CB 1.339 39.063 38.000 -0.460 0.000 1.358 215 I HN 0.079 nan 8.210 nan 0.000 0.467 216 V N 7.810 127.539 119.914 -0.308 0.000 2.353 216 V HA 0.111 4.228 4.120 -0.004 0.000 0.264 216 V C 0.780 176.775 176.094 -0.164 0.000 1.049 216 V CA -0.265 61.914 62.300 -0.201 0.000 0.896 216 V CB 0.161 31.951 31.823 -0.056 0.000 1.025 216 V HN 0.541 nan 8.190 nan 0.000 0.475 217 Y N 2.140 122.454 120.300 0.024 0.000 2.337 217 Y HA 0.097 4.645 4.550 -0.004 0.000 0.293 217 Y C 1.426 177.356 175.900 0.050 0.000 1.123 217 Y CA 0.590 58.710 58.100 0.033 0.000 1.201 217 Y CB 0.233 38.698 38.460 0.008 0.000 1.011 217 Y HN 0.574 nan 8.280 nan 0.000 0.545 218 N N 0.131 118.938 118.700 0.179 0.000 2.607 218 N HA 0.120 4.857 4.740 -0.004 0.000 0.271 218 N C 0.003 175.554 175.510 0.068 0.000 1.142 218 N CA -0.149 52.970 53.050 0.116 0.000 0.810 218 N CB 1.120 39.664 38.487 0.094 0.000 1.306 218 N HN 0.091 nan 8.380 nan 0.000 0.536 219 L N 3.047 124.300 121.223 0.050 0.000 2.179 219 L HA 0.323 4.660 4.340 -0.004 0.000 0.208 219 L C 1.968 178.847 176.870 0.014 0.000 1.096 219 L CA 1.743 56.585 54.840 0.003 0.000 0.779 219 L CB -0.519 41.443 42.059 -0.162 0.000 0.922 219 L HN 0.632 nan 8.230 nan 0.000 0.443 220 G N -0.979 107.829 108.800 0.015 0.000 2.446 220 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.217 220 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.217 220 G C 1.478 176.360 174.900 -0.031 0.000 1.168 220 G CA 0.938 46.034 45.100 -0.007 0.000 0.771 220 G HN 0.434 nan 8.290 nan 0.000 0.551 221 E N -0.412 119.784 120.200 -0.007 0.000 2.051 221 E HA -0.041 4.306 4.350 -0.004 0.000 0.192 221 E C 1.419 178.001 176.600 -0.030 0.000 0.991 221 E CA 0.097 56.491 56.400 -0.011 0.000 0.799 221 E CB -0.349 29.359 29.700 0.014 0.000 0.748 221 E HN 0.278 nan 8.360 nan 0.000 0.449 222 L N 0.000 121.214 121.223 -0.014 0.000 2.949 222 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 222 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 222 L CB 0.000 42.100 42.059 0.069 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502