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 1muc_1_B DATA FIRST_RESID 4 DATA SEQUENCE ALIERIDAII VDLPTIRXXX XXXXXXQQQT LVVLRVRCSD GVEGIGEATT DATA SEQUENCE IGGLAYGYES PEGIKANIDA HLAPALIGLA ADNINAAMLK LDKLAKGNTF DATA SEQUENCE AKSGIESALL DAQGKRLGLP VSELLGGRVR DSLEVAWTLA SGDTARDIAE DATA SEQUENCE ARHMLEIRRH RVFKLKIGAN PVEQDLKHVV TIKRELGDSA SVRVDVNQYW DATA SEQUENCE DESQAIRACQ VLGDNGIDLI EQPISRINRG GQVRLNQRTP APIMADESIE DATA SEQUENCE SVEDAFSLAA DGAASIFALK IAKNGGPRAV LRTAQIAEAA GIGLYGGTML DATA SEQUENCE EGSIGTLASA HAFLTLRQLT WGTELFGPLL LTEEIVNEPP QYRDFQLHIP DATA SEQUENCE RTPGLGLTLD EQRLARFAR 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.003 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 4 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 5 L N 1.418 122.639 121.223 -0.003 0.000 2.346 5 L HA 0.583 4.927 4.340 0.007 0.000 0.274 5 L C -0.822 176.047 176.870 -0.003 0.000 1.007 5 L CA -0.873 53.965 54.840 -0.002 0.000 0.818 5 L CB 2.025 44.083 42.059 -0.002 0.000 1.284 5 L HN 0.317 nan 8.230 nan 0.000 0.424 6 I N 2.170 122.739 120.570 -0.002 0.000 2.421 6 I HA 0.006 4.180 4.170 0.007 0.000 0.291 6 I C 1.046 177.162 176.117 -0.001 0.000 1.089 6 I CA 0.352 61.651 61.300 -0.002 0.000 1.354 6 I CB 0.733 38.733 38.000 -0.000 0.000 1.413 6 I HN 0.752 nan 8.210 nan 0.000 0.513 7 E N 6.045 126.244 120.200 -0.002 0.000 2.127 7 E HA 0.057 4.412 4.350 0.007 0.000 0.191 7 E C 0.421 177.021 176.600 -0.001 0.000 0.964 7 E CA 0.383 56.782 56.400 -0.002 0.000 0.832 7 E CB 0.476 30.175 29.700 -0.002 0.000 0.790 7 E HN 0.605 nan 8.360 nan 0.000 0.465 8 R N 0.036 120.535 120.500 -0.001 0.000 2.663 8 R HA 0.494 4.839 4.340 0.007 0.000 0.267 8 R C -1.747 174.553 176.300 0.001 0.000 1.038 8 R CA -0.570 55.530 56.100 -0.001 0.000 0.886 8 R CB 0.892 31.191 30.300 -0.001 0.000 1.249 8 R HN -0.123 nan 8.270 nan 0.000 0.463 9 I N 2.225 122.796 120.570 0.002 0.000 2.466 9 I HA 0.347 4.521 4.170 0.007 0.000 0.289 9 I C -1.067 175.053 176.117 0.005 0.000 1.026 9 I CA -0.921 60.381 61.300 0.004 0.000 1.078 9 I CB 2.259 40.263 38.000 0.006 0.000 1.249 9 I HN 0.562 nan 8.210 nan 0.000 0.429 10 D N 5.706 126.110 120.400 0.007 0.000 2.362 10 D HA 0.597 5.241 4.640 0.007 0.000 0.247 10 D C -0.637 175.671 176.300 0.013 0.000 1.050 10 D CA -0.284 53.721 54.000 0.009 0.000 0.839 10 D CB 2.590 43.395 40.800 0.009 0.000 1.283 10 D HN 0.540 nan 8.370 nan 0.000 0.477 11 A N 2.963 125.792 122.820 0.015 0.000 2.285 11 A HA 0.635 4.960 4.320 0.007 0.000 0.310 11 A C -0.439 177.159 177.584 0.022 0.000 1.266 11 A CA -0.593 51.456 52.037 0.021 0.000 0.832 11 A CB 0.229 19.242 19.000 0.023 0.000 1.163 11 A HN 0.515 nan 8.150 nan 0.000 0.499 12 I N 3.114 123.700 120.570 0.026 0.000 2.433 12 I HA 0.383 4.557 4.170 0.007 0.000 0.292 12 I C -0.458 175.681 176.117 0.035 0.000 1.001 12 I CA -0.446 60.872 61.300 0.030 0.000 1.119 12 I CB 1.942 39.962 38.000 0.033 0.000 1.289 12 I HN 0.493 nan 8.210 nan 0.000 0.438 13 I N 6.378 126.969 120.570 0.036 0.000 2.342 13 I HA 0.347 4.521 4.170 0.007 0.000 0.291 13 I C -0.510 175.638 176.117 0.052 0.000 1.010 13 I CA -0.598 60.725 61.300 0.038 0.000 1.308 13 I CB 1.276 39.295 38.000 0.032 0.000 1.400 13 I HN 0.216 nan 8.210 nan 0.000 0.488 14 V N 5.505 125.452 119.914 0.054 0.000 2.540 14 V HA 0.332 4.456 4.120 0.007 0.000 0.302 14 V C -0.633 175.494 176.094 0.054 0.000 1.035 14 V CA -0.782 61.565 62.300 0.078 0.000 0.873 14 V CB 2.153 34.024 31.823 0.079 0.000 0.992 14 V HN 0.607 nan 8.190 nan 0.000 0.428 15 D N 5.434 125.882 120.400 0.079 0.000 2.414 15 D HA 0.530 5.175 4.640 0.007 0.000 0.232 15 D C -0.650 175.633 176.300 -0.028 0.000 1.070 15 D CA -0.099 53.923 54.000 0.038 0.000 0.839 15 D CB 2.359 43.199 40.800 0.066 0.000 1.079 15 D HN 0.289 nan 8.370 nan 0.000 0.521 16 L N 3.405 124.549 121.223 -0.132 0.000 2.334 16 L HA 0.445 4.790 4.340 0.007 0.000 0.273 16 L C -2.251 174.505 176.870 -0.189 0.000 1.013 16 L CA -1.991 52.658 54.840 -0.318 0.000 0.816 16 L CB 2.249 44.114 42.059 -0.323 0.000 1.278 16 L HN 0.063 nan 8.230 nan 0.000 0.431 17 P HA 0.160 nan 4.420 nan 0.000 0.285 17 P C -0.788 176.476 177.300 -0.060 0.000 1.259 17 P CA -0.250 62.799 63.100 -0.085 0.000 0.794 17 P CB 1.310 32.981 31.700 -0.048 0.000 0.940 18 T N -0.208 114.333 114.554 -0.021 0.000 2.937 18 T HA 0.360 4.714 4.350 0.007 0.000 0.283 18 T C 1.442 176.157 174.700 0.025 0.000 1.012 18 T CA -0.833 61.269 62.100 0.004 0.000 0.997 18 T CB 0.573 69.446 68.868 0.008 0.000 1.136 18 T HN 0.088 nan 8.240 nan 0.000 0.551 19 I N -0.118 120.482 120.570 0.050 0.000 2.617 19 I HA 0.071 4.245 4.170 0.007 0.000 0.256 19 I C 1.720 177.867 176.117 0.051 0.000 1.167 19 I CA 0.545 61.883 61.300 0.063 0.000 1.469 19 I CB -1.270 36.794 38.000 0.107 0.000 1.098 19 I HN 0.622 nan 8.210 nan 0.000 0.436 31 Q N 1.033 120.834 119.800 0.001 0.000 2.240 31 Q HA 0.585 4.929 4.340 0.007 0.000 0.260 31 Q C -1.272 174.718 176.000 -0.017 0.000 1.018 31 Q CA -0.807 54.991 55.803 -0.009 0.000 0.898 31 Q CB 2.019 30.759 28.738 0.002 0.000 1.301 31 Q HN 0.451 nan 8.270 nan 0.000 0.469 32 Q N 0.248 120.031 119.800 -0.029 0.000 2.285 32 Q HA 0.357 4.701 4.340 0.007 0.000 0.269 32 Q C -1.716 174.268 176.000 -0.027 0.000 1.030 32 Q CA -0.262 55.523 55.803 -0.031 0.000 0.788 32 Q CB 2.222 30.938 28.738 -0.037 0.000 1.266 32 Q HN 0.563 nan 8.270 nan 0.000 0.438 33 T N 4.364 118.909 114.554 -0.015 0.000 2.795 33 T HA 0.660 5.015 4.350 0.007 0.000 0.282 33 T C -0.831 173.871 174.700 0.003 0.000 0.980 33 T CA -0.401 61.698 62.100 -0.002 0.000 1.012 33 T CB 0.469 69.340 68.868 0.005 0.000 0.936 33 T HN 0.423 nan 8.240 nan 0.000 0.457 34 L N 2.924 124.153 121.223 0.010 0.000 2.319 34 L HA 0.669 5.013 4.340 0.007 0.000 0.267 34 L C -0.415 176.473 176.870 0.030 0.000 1.011 34 L CA -0.853 53.999 54.840 0.019 0.000 0.818 34 L CB 2.039 44.105 42.059 0.012 0.000 1.316 34 L HN 0.375 nan 8.230 nan 0.000 0.432 35 V N 2.532 122.469 119.914 0.038 0.000 2.326 35 V HA 0.403 4.528 4.120 0.007 0.000 0.281 35 V C -0.367 175.748 176.094 0.036 0.000 1.015 35 V CA -0.728 61.596 62.300 0.039 0.000 0.823 35 V CB 1.678 33.530 31.823 0.047 0.000 1.009 35 V HN 0.431 nan 8.190 nan 0.000 0.436 36 V N 6.314 126.248 119.914 0.032 0.000 2.461 36 V HA 0.371 4.496 4.120 0.007 0.000 0.275 36 V C 0.014 176.122 176.094 0.024 0.000 1.047 36 V CA -0.437 61.879 62.300 0.027 0.000 0.955 36 V CB 1.496 33.337 31.823 0.031 0.000 0.988 36 V HN 0.482 nan 8.190 nan 0.000 0.471 37 L N 6.306 127.539 121.223 0.018 0.000 2.309 37 L HA 0.609 4.953 4.340 0.007 0.000 0.282 37 L C 0.138 177.013 176.870 0.009 0.000 1.036 37 L CA -0.186 54.663 54.840 0.014 0.000 0.806 37 L CB 1.611 43.678 42.059 0.012 0.000 1.220 37 L HN 0.626 nan 8.230 nan 0.000 0.429 38 R N 2.604 123.109 120.500 0.008 0.000 2.435 38 R HA 0.541 4.885 4.340 0.007 0.000 0.308 38 R C -1.132 175.170 176.300 0.002 0.000 0.975 38 R CA -0.596 55.507 56.100 0.005 0.000 0.867 38 R CB 2.199 32.504 30.300 0.008 0.000 1.171 38 R HN 0.273 nan 8.270 nan 0.000 0.470 39 V N 3.795 123.708 119.914 -0.001 0.000 2.370 39 V HA 0.377 4.501 4.120 0.007 0.000 0.279 39 V C 0.284 176.376 176.094 -0.004 0.000 1.029 39 V CA -0.681 61.617 62.300 -0.002 0.000 0.870 39 V CB 1.436 33.256 31.823 -0.005 0.000 0.984 39 V HN 0.587 nan 8.190 nan 0.000 0.451 40 R N 3.750 124.248 120.500 -0.002 0.000 2.346 40 R HA 0.599 4.943 4.340 0.007 0.000 0.311 40 R C -1.064 175.234 176.300 -0.004 0.000 0.983 40 R CA -0.321 55.777 56.100 -0.003 0.000 0.880 40 R CB 1.103 31.402 30.300 -0.002 0.000 1.100 40 R HN 0.764 nan 8.270 nan 0.000 0.453 41 C N 1.775 121.072 119.300 -0.005 0.000 2.399 41 C HA 0.227 4.691 4.460 0.007 0.000 0.348 41 C C 2.030 177.017 174.990 -0.004 0.000 1.183 41 C CA -0.567 58.449 59.018 -0.005 0.000 2.023 41 C CB 1.800 29.536 27.740 -0.006 0.000 2.361 41 C HN 1.029 nan 8.230 nan 0.000 0.521 42 S N 0.807 116.504 115.700 -0.003 0.000 2.440 42 S HA -0.196 4.278 4.470 0.007 0.000 0.238 42 S C 0.876 175.474 174.600 -0.003 0.000 1.010 42 S CA 1.967 60.165 58.200 -0.003 0.000 0.972 42 S CB -0.453 62.745 63.200 -0.003 0.000 0.774 42 S HN 0.909 nan 8.310 nan 0.000 0.501 43 D N 0.002 120.399 120.400 -0.004 0.000 2.336 43 D HA 0.282 4.927 4.640 0.007 0.000 0.228 43 D C 1.386 177.683 176.300 -0.004 0.000 1.120 43 D CA 0.446 54.444 54.000 -0.004 0.000 0.839 43 D CB -0.523 40.274 40.800 -0.005 0.000 0.932 43 D HN 0.549 nan 8.370 nan 0.000 0.509 44 G N -0.279 108.518 108.800 -0.004 0.000 2.234 44 G HA2 -0.294 3.670 3.960 0.007 0.000 0.260 44 G HA3 -0.294 3.670 3.960 0.007 0.000 0.260 44 G C 0.275 175.172 174.900 -0.005 0.000 0.987 44 G CA 0.274 45.372 45.100 -0.004 0.000 0.625 44 G HN 0.395 nan 8.290 nan 0.000 0.532 45 V N 1.322 121.232 119.914 -0.006 0.000 2.614 45 V HA 0.514 4.639 4.120 0.007 0.000 0.291 45 V C 0.517 176.606 176.094 -0.009 0.000 1.049 45 V CA 0.314 62.608 62.300 -0.009 0.000 1.038 45 V CB 1.659 33.476 31.823 -0.011 0.000 0.980 45 V HN 0.485 nan 8.190 nan 0.000 0.481 46 E N 2.898 123.092 120.200 -0.009 0.000 2.212 46 E HA 0.672 5.027 4.350 0.007 0.000 0.268 46 E C -0.257 176.334 176.600 -0.014 0.000 0.902 46 E CA -0.610 55.785 56.400 -0.009 0.000 0.779 46 E CB 2.002 31.699 29.700 -0.005 0.000 1.172 46 E HN 0.802 nan 8.360 nan 0.000 0.409 47 G N 3.586 112.377 108.800 -0.015 0.000 2.448 47 G HA2 0.590 4.555 3.960 0.007 0.000 0.324 47 G HA3 0.590 4.555 3.960 0.007 0.000 0.324 47 G C -0.615 174.274 174.900 -0.017 0.000 1.203 47 G CA -0.835 44.252 45.100 -0.022 0.000 0.954 47 G HN 0.610 nan 8.290 nan 0.000 0.480 48 I N -0.343 120.214 120.570 -0.021 0.000 2.569 48 I HA 0.963 5.137 4.170 0.007 0.000 0.296 48 I C 0.178 176.282 176.117 -0.021 0.000 1.028 48 I CA -1.083 60.209 61.300 -0.014 0.000 1.082 48 I CB 2.468 40.463 38.000 -0.008 0.000 1.264 48 I HN 0.673 nan 8.210 nan 0.000 0.429 49 G N 3.188 111.980 108.800 -0.012 0.000 2.725 49 G HA2 0.614 4.579 3.960 0.007 0.000 0.288 49 G HA3 0.614 4.579 3.960 0.007 0.000 0.288 49 G C -2.078 172.820 174.900 -0.004 0.000 1.399 49 G CA -0.574 44.517 45.100 -0.016 0.000 0.859 49 G HN 0.857 nan 8.290 nan 0.000 0.479 50 E N -0.886 119.311 120.200 -0.006 0.000 2.290 50 E HA 0.584 4.938 4.350 0.007 0.000 0.274 50 E C -1.213 175.399 176.600 0.019 0.000 0.889 50 E CA -1.021 55.384 56.400 0.008 0.000 0.760 50 E CB 2.034 31.734 29.700 0.000 0.000 1.206 50 E HN 0.764 nan 8.360 nan 0.000 0.419 51 A N 3.431 126.284 122.820 0.055 0.000 2.360 51 A HA 0.563 4.887 4.320 0.007 0.000 0.309 51 A C -0.832 176.841 177.584 0.149 0.000 1.311 51 A CA -0.404 51.703 52.037 0.117 0.000 0.805 51 A CB 1.351 20.434 19.000 0.138 0.000 1.144 51 A HN 0.445 nan 8.150 nan 0.000 0.486 52 T N 1.331 115.993 114.554 0.179 0.000 2.876 52 T HA 0.713 5.068 4.350 0.007 0.000 0.289 52 T C -0.016 174.846 174.700 0.271 0.000 1.014 52 T CA -0.271 61.919 62.100 0.151 0.000 0.986 52 T CB 1.809 70.713 68.868 0.061 0.000 1.021 52 T HN 0.699 nan 8.240 nan 0.000 0.458 53 T N 1.414 116.055 114.554 0.145 0.000 2.693 53 T HA 0.821 5.176 4.350 0.007 0.000 0.278 53 T C -1.425 173.270 174.700 -0.009 0.000 0.994 53 T CA -0.682 61.487 62.100 0.115 0.000 1.033 53 T CB 0.763 69.519 68.868 -0.187 0.000 1.342 53 T HN 0.472 nan 8.240 nan 0.000 0.538 54 I N 0.870 121.394 120.570 -0.076 0.000 2.498 54 I HA 0.533 4.707 4.170 0.007 0.000 0.290 54 I C 0.892 176.935 176.117 -0.124 0.000 1.032 54 I CA -0.539 60.626 61.300 -0.226 0.000 1.073 54 I CB 1.925 39.586 38.000 -0.565 0.000 1.251 54 I HN 0.969 nan 8.210 nan 0.000 0.426 55 G N 4.102 112.872 108.800 -0.050 0.000 2.246 55 G HA2 -0.039 3.925 3.960 0.007 0.000 0.273 55 G HA3 -0.039 3.925 3.960 0.007 0.000 0.273 55 G C 0.880 175.845 174.900 0.109 0.000 1.055 55 G CA 0.563 45.729 45.100 0.110 0.000 0.851 55 G HN 1.542 nan 8.290 nan 0.000 0.500 56 G N -0.751 108.072 108.800 0.037 0.000 3.729 56 G HA2 -0.336 3.629 3.960 0.007 0.000 0.327 56 G HA3 -0.336 3.629 3.960 0.007 0.000 0.327 56 G C 0.982 175.879 174.900 -0.004 0.000 1.293 56 G CA 0.985 46.093 45.100 0.013 0.000 1.011 56 G HN 1.408 nan 8.290 nan 0.000 0.673 57 L N 1.314 122.546 121.223 0.015 0.000 3.086 57 L HA 0.535 4.880 4.340 0.007 0.000 0.274 57 L C 2.702 179.568 176.870 -0.007 0.000 1.184 57 L CA 0.858 55.693 54.840 -0.008 0.000 1.002 57 L CB 0.521 42.578 42.059 -0.003 0.000 1.383 57 L HN 0.602 nan 8.230 nan 0.000 0.582 58 A N -0.300 122.541 122.820 0.035 0.000 2.067 58 A HA -0.121 4.203 4.320 0.007 0.000 0.219 58 A C 1.277 178.684 177.584 -0.295 0.000 1.158 58 A CA 1.466 53.447 52.037 -0.094 0.000 0.661 58 A CB -0.360 18.612 19.000 -0.046 0.000 0.801 58 A HN 0.469 nan 8.150 nan 0.000 0.452 59 Y N -1.188 119.059 120.300 -0.088 0.000 2.660 59 Y HA 0.479 5.034 4.550 0.007 0.000 0.254 59 Y C 0.993 176.801 175.900 -0.153 0.000 1.176 59 Y CA -0.129 57.913 58.100 -0.096 0.000 1.195 59 Y CB 0.505 38.937 38.460 -0.047 0.000 1.190 59 Y HN 0.351 nan 8.280 nan 0.000 0.535 60 G N -2.154 106.575 108.800 -0.118 0.000 2.328 60 G HA2 0.134 4.099 3.960 0.007 0.000 0.295 60 G HA3 0.134 4.099 3.960 0.007 0.000 0.295 60 G C -0.898 173.860 174.900 -0.238 0.000 1.413 60 G CA -0.780 44.138 45.100 -0.304 0.000 0.817 60 G HN -0.146 nan 8.290 nan 0.000 0.546 61 Y N 0.120 120.349 120.300 -0.118 0.000 2.373 61 Y HA 0.183 4.737 4.550 0.006 0.000 0.293 61 Y C 1.533 177.347 175.900 -0.143 0.000 1.129 61 Y CA 0.606 58.647 58.100 -0.098 0.000 1.226 61 Y CB 0.052 38.483 38.460 -0.048 0.000 1.000 61 Y HN 0.423 nan 8.280 nan 0.000 0.549 62 E N 0.418 120.529 120.200 -0.147 0.000 2.175 62 E HA 0.391 4.745 4.350 0.007 0.000 0.278 62 E C -0.131 176.314 176.600 -0.258 0.000 0.969 62 E CA -0.470 55.807 56.400 -0.205 0.000 0.796 62 E CB 1.290 30.835 29.700 -0.258 0.000 1.104 62 E HN 0.091 nan 8.360 nan 0.000 0.395 63 S N 1.946 117.571 115.700 -0.124 0.000 2.718 63 S HA 0.404 4.879 4.470 0.007 0.000 0.300 63 S C -2.114 172.451 174.600 -0.058 0.000 1.117 63 S CA -1.495 56.652 58.200 -0.089 0.000 1.002 63 S CB 1.777 64.954 63.200 -0.040 0.000 1.092 63 S HN 0.128 nan 8.310 nan 0.000 0.542 64 P HA -0.026 nan 4.420 nan 0.000 0.217 64 P C 0.908 178.211 177.300 0.005 0.000 1.150 64 P CA 1.176 64.273 63.100 -0.005 0.000 0.832 64 P CB 0.027 31.728 31.700 0.003 0.000 0.787 65 E N -0.615 119.586 120.200 0.002 0.000 2.047 65 E HA -0.092 4.263 4.350 0.007 0.000 0.191 65 E C 2.307 178.914 176.600 0.012 0.000 0.987 65 E CA 1.627 58.032 56.400 0.009 0.000 0.799 65 E CB -1.433 28.271 29.700 0.008 0.000 0.752 65 E HN 0.192 nan 8.360 nan 0.000 0.449 66 G N 0.496 109.300 108.800 0.007 0.000 2.408 66 G HA2 -0.218 3.746 3.960 0.007 0.000 0.217 66 G HA3 -0.218 3.746 3.960 0.007 0.000 0.217 66 G C 1.642 176.559 174.900 0.027 0.000 1.150 66 G CA 0.659 45.769 45.100 0.016 0.000 0.776 66 G HN 0.152 nan 8.290 nan 0.000 0.542 67 I N 0.437 121.019 120.570 0.020 0.000 2.179 67 I HA -0.171 4.003 4.170 0.007 0.000 0.242 67 I C 2.705 178.849 176.117 0.045 0.000 1.088 67 I CA 1.659 62.983 61.300 0.040 0.000 1.357 67 I CB -0.129 37.897 38.000 0.043 0.000 1.051 67 I HN 0.161 nan 8.210 nan 0.000 0.409 68 K N 1.214 121.635 120.400 0.034 0.000 2.057 68 K HA -0.176 4.149 4.320 0.007 0.000 0.206 68 K C 2.208 178.825 176.600 0.028 0.000 1.050 68 K CA 1.436 57.741 56.287 0.030 0.000 0.935 68 K CB -0.146 32.368 32.500 0.023 0.000 0.715 68 K HN 0.276 nan 8.250 nan 0.000 0.439 69 A N 1.718 124.556 122.820 0.030 0.000 1.908 69 A HA -0.206 4.118 4.320 0.007 0.000 0.218 69 A C 1.841 179.456 177.584 0.052 0.000 1.181 69 A CA 1.892 53.948 52.037 0.031 0.000 0.627 69 A CB -0.659 18.363 19.000 0.036 0.000 0.818 69 A HN 0.415 nan 8.150 nan 0.000 0.445 70 N N -0.215 118.536 118.700 0.085 0.000 2.216 70 N HA -0.015 4.729 4.740 0.007 0.000 0.183 70 N C 1.705 177.280 175.510 0.109 0.000 1.017 70 N CA 1.216 54.356 53.050 0.149 0.000 0.861 70 N CB -0.332 38.235 38.487 0.132 0.000 0.986 70 N HN 0.561 nan 8.380 nan 0.000 0.428 71 I N 1.358 121.968 120.570 0.066 0.000 2.179 71 I HA -0.243 3.932 4.170 0.007 0.000 0.242 71 I C 1.517 177.645 176.117 0.018 0.000 1.088 71 I CA 1.195 62.523 61.300 0.047 0.000 1.357 71 I CB -0.159 37.864 38.000 0.039 0.000 1.051 71 I HN -0.030 nan 8.210 nan 0.000 0.409 72 D N 0.939 121.340 120.400 0.001 0.000 2.117 72 D HA -0.126 4.519 4.640 0.007 0.000 0.197 72 D C 2.141 178.394 176.300 -0.079 0.000 0.987 72 D CA 1.608 55.591 54.000 -0.027 0.000 0.829 72 D CB -0.118 40.668 40.800 -0.023 0.000 0.961 72 D HN 0.356 nan 8.370 nan 0.000 0.460 73 A N -0.400 122.338 122.820 -0.136 0.000 1.975 73 A HA -0.062 4.263 4.320 0.007 0.000 0.215 73 A C 1.623 178.857 177.584 -0.582 0.000 1.170 73 A CA 0.979 52.798 52.037 -0.362 0.000 0.656 73 A CB -0.094 18.632 19.000 -0.456 0.000 0.821 73 A HN 0.257 nan 8.150 nan 0.000 0.449 74 H N -1.713 117.362 119.070 0.009 0.000 2.348 74 H HA 0.264 4.825 4.556 0.008 0.000 0.233 74 H C 1.939 177.273 175.328 0.010 0.000 0.889 74 H CA 0.541 56.594 56.048 0.009 0.000 1.034 74 H CB -0.100 29.667 29.762 0.009 0.000 1.393 74 H HN 0.303 nan 8.280 nan 0.000 0.422 75 L N 0.861 122.163 121.223 0.131 0.000 2.007 75 L HA -0.001 4.343 4.340 0.007 0.000 0.205 75 L C 2.904 179.801 176.870 0.045 0.000 1.073 75 L CA 1.189 56.077 54.840 0.080 0.000 0.744 75 L CB -0.580 41.522 42.059 0.072 0.000 0.898 75 L HN 0.153 nan 8.230 nan 0.000 0.435 76 A N 0.608 123.445 122.820 0.028 0.000 1.892 76 A HA -0.148 4.176 4.320 0.007 0.000 0.218 76 A C 0.060 177.650 177.584 0.009 0.000 1.188 76 A CA 1.938 53.983 52.037 0.014 0.000 0.631 76 A CB -1.929 17.074 19.000 0.005 0.000 0.822 76 A HN 0.272 nan 8.150 nan 0.000 0.447 77 P HA -0.134 nan 4.420 nan 0.000 0.217 77 P C 1.512 178.819 177.300 0.011 0.000 1.148 77 P CA 1.829 64.929 63.100 -0.001 0.000 0.828 77 P CB -0.085 31.607 31.700 -0.014 0.000 0.783 78 A N -1.388 121.446 122.820 0.023 0.000 2.119 78 A HA -0.054 4.270 4.320 0.007 0.000 0.217 78 A C 1.982 179.576 177.584 0.017 0.000 1.153 78 A CA 1.079 53.131 52.037 0.025 0.000 0.692 78 A CB -1.172 17.849 19.000 0.036 0.000 0.799 78 A HN 0.162 nan 8.150 nan 0.000 0.458 79 L N -0.167 121.064 121.223 0.015 0.000 2.408 79 L HA 0.164 4.508 4.340 0.007 0.000 0.215 79 L C 0.021 176.895 176.870 0.006 0.000 1.081 79 L CA -0.362 54.484 54.840 0.010 0.000 0.840 79 L CB -0.200 41.865 42.059 0.011 0.000 1.002 79 L HN 0.165 nan 8.230 nan 0.000 0.468 80 I N 1.600 122.173 120.570 0.005 0.000 2.752 80 I HA 0.002 4.177 4.170 0.007 0.000 0.289 80 I C 1.506 177.624 176.117 0.002 0.000 1.197 80 I CA 1.371 62.672 61.300 0.002 0.000 1.432 80 I CB -0.422 37.578 38.000 0.000 0.000 1.359 80 I HN 0.436 nan 8.210 nan 0.000 0.571 81 G N 5.472 114.273 108.800 0.001 0.000 2.241 81 G HA2 -0.219 3.746 3.960 0.007 0.000 0.244 81 G HA3 -0.219 3.746 3.960 0.007 0.000 0.244 81 G C 0.330 175.231 174.900 0.001 0.000 0.998 81 G CA -0.318 44.783 45.100 0.001 0.000 0.621 81 G HN 0.467 nan 8.290 nan 0.000 0.519 82 L N 1.343 122.568 121.223 0.002 0.000 2.453 82 L HA 0.611 4.956 4.340 0.007 0.000 0.261 82 L C 1.381 178.251 176.870 0.000 0.000 1.179 82 L CA -0.261 54.580 54.840 0.002 0.000 0.813 82 L CB 0.933 42.994 42.059 0.003 0.000 1.110 82 L HN 0.371 nan 8.230 nan 0.000 0.466 83 A N 1.542 124.362 122.820 -0.000 0.000 2.524 83 A HA 0.332 4.656 4.320 0.007 0.000 0.250 83 A C 1.029 178.611 177.584 -0.002 0.000 1.078 83 A CA 0.372 52.408 52.037 -0.002 0.000 0.761 83 A CB 0.476 19.475 19.000 -0.002 0.000 1.012 83 A HN 0.940 nan 8.150 nan 0.000 0.500 84 A N 2.329 125.147 122.820 -0.004 0.000 2.066 84 A HA -0.053 4.271 4.320 0.007 0.000 0.218 84 A C 1.314 178.893 177.584 -0.007 0.000 1.157 84 A CA 1.647 53.680 52.037 -0.006 0.000 0.670 84 A CB -0.513 18.483 19.000 -0.007 0.000 0.804 84 A HN 0.923 nan 8.150 nan 0.000 0.453 85 D N -1.588 118.808 120.400 -0.007 0.000 2.340 85 D HA -0.012 4.632 4.640 0.007 0.000 0.220 85 D C 0.504 176.800 176.300 -0.006 0.000 1.039 85 D CA 0.104 54.100 54.000 -0.007 0.000 0.866 85 D CB -0.119 40.677 40.800 -0.007 0.000 0.913 85 D HN 0.199 nan 8.370 nan 0.000 0.523 86 N N 0.964 119.661 118.700 -0.005 0.000 3.044 86 N HA 0.187 4.931 4.740 0.007 0.000 0.254 86 N C 0.411 175.919 175.510 -0.003 0.000 1.253 86 N CA -0.354 52.694 53.050 -0.003 0.000 0.944 86 N CB 0.247 38.733 38.487 -0.002 0.000 1.217 86 N HN 0.140 nan 8.380 nan 0.000 0.498 87 I N 0.803 121.370 120.570 -0.005 0.000 2.315 87 I HA -0.232 3.943 4.170 0.007 0.000 0.248 87 I C 2.079 178.195 176.117 -0.002 0.000 1.117 87 I CA 0.606 61.903 61.300 -0.005 0.000 1.404 87 I CB -0.108 37.886 38.000 -0.010 0.000 1.071 87 I HN 0.388 nan 8.210 nan 0.000 0.419 88 N N 1.571 120.270 118.700 -0.001 0.000 2.043 88 N HA -0.191 4.553 4.740 0.007 0.000 0.193 88 N C 1.864 177.375 175.510 0.002 0.000 1.037 88 N CA 2.055 55.106 53.050 0.001 0.000 0.851 88 N CB -0.188 38.300 38.487 0.001 0.000 1.027 88 N HN 0.318 nan 8.380 nan 0.000 0.422 89 A N 0.188 123.009 122.820 0.001 0.000 1.902 89 A HA 0.039 4.363 4.320 0.007 0.000 0.217 89 A C 2.362 179.948 177.584 0.004 0.000 1.181 89 A CA 2.059 54.097 52.037 0.002 0.000 0.623 89 A CB -1.250 17.751 19.000 0.002 0.000 0.818 89 A HN 0.478 nan 8.150 nan 0.000 0.443 90 A N -0.791 122.031 122.820 0.003 0.000 1.877 90 A HA -0.111 4.214 4.320 0.007 0.000 0.216 90 A C 2.142 179.730 177.584 0.007 0.000 1.186 90 A CA 2.030 54.070 52.037 0.005 0.000 0.620 90 A CB -0.466 18.536 19.000 0.003 0.000 0.822 90 A HN 0.422 nan 8.150 nan 0.000 0.443 91 M N -0.404 119.199 119.600 0.005 0.000 2.229 91 M HA 0.040 4.525 4.480 0.007 0.000 0.264 91 M C 2.062 178.367 176.300 0.009 0.000 1.063 91 M CA 0.999 56.303 55.300 0.007 0.000 1.114 91 M CB -1.403 31.200 32.600 0.005 0.000 1.387 91 M HN 0.363 nan 8.290 nan 0.000 0.420 92 L N -0.286 120.941 121.223 0.007 0.000 2.093 92 L HA -0.190 4.154 4.340 0.007 0.000 0.208 92 L C 2.589 179.463 176.870 0.008 0.000 1.085 92 L CA 1.056 55.900 54.840 0.006 0.000 0.755 92 L CB -0.583 41.478 42.059 0.004 0.000 0.904 92 L HN 0.329 nan 8.230 nan 0.000 0.435 93 K N 0.750 121.155 120.400 0.008 0.000 2.057 93 K HA -0.170 4.154 4.320 0.007 0.000 0.207 93 K C 2.115 178.724 176.600 0.014 0.000 1.049 93 K CA 1.209 57.502 56.287 0.010 0.000 0.931 93 K CB -0.023 32.483 32.500 0.011 0.000 0.714 93 K HN 0.241 nan 8.250 nan 0.000 0.440 94 L N 0.820 122.053 121.223 0.016 0.000 2.131 94 L HA -0.186 4.159 4.340 0.007 0.000 0.210 94 L C 1.877 178.758 176.870 0.018 0.000 1.092 94 L CA 1.031 55.884 54.840 0.021 0.000 0.759 94 L CB -0.428 41.645 42.059 0.024 0.000 0.903 94 L HN 0.216 nan 8.230 nan 0.000 0.435 95 D N 0.054 120.463 120.400 0.015 0.000 2.178 95 D HA -0.170 4.474 4.640 0.007 0.000 0.202 95 D C 2.136 178.441 176.300 0.008 0.000 0.974 95 D CA 1.019 55.027 54.000 0.013 0.000 0.841 95 D CB 0.098 40.905 40.800 0.011 0.000 0.953 95 D HN 0.195 nan 8.370 nan 0.000 0.478 96 K N -0.145 120.259 120.400 0.007 0.000 2.103 96 K HA -0.070 4.254 4.320 0.007 0.000 0.204 96 K C 1.544 178.145 176.600 0.002 0.000 1.052 96 K CA 0.646 56.935 56.287 0.003 0.000 0.945 96 K CB 0.131 32.633 32.500 0.004 0.000 0.722 96 K HN -0.017 nan 8.250 nan 0.000 0.443 97 L N -0.075 121.151 121.223 0.005 0.000 2.416 97 L HA 0.230 4.574 4.340 0.007 0.000 0.216 97 L C 0.218 177.081 176.870 -0.010 0.000 1.098 97 L CA 0.384 55.226 54.840 0.003 0.000 0.840 97 L CB 0.514 42.584 42.059 0.018 0.000 0.981 97 L HN 0.080 nan 8.230 nan 0.000 0.462 98 A N -0.649 122.169 122.820 -0.004 0.000 2.381 98 A HA 0.613 4.937 4.320 0.007 0.000 0.299 98 A C -0.534 177.048 177.584 -0.002 0.000 1.049 98 A CA -0.733 51.297 52.037 -0.011 0.000 0.715 98 A CB 1.105 20.109 19.000 0.006 0.000 1.222 98 A HN -0.167 nan 8.150 nan 0.000 0.428 99 K N 1.474 121.867 120.400 -0.012 0.000 2.205 99 K HA 0.567 4.891 4.320 0.007 0.000 0.279 99 K C 1.118 177.729 176.600 0.018 0.000 1.027 99 K CA 1.024 57.309 56.287 -0.002 0.000 0.932 99 K CB 1.161 33.650 32.500 -0.018 0.000 1.032 99 K HN 1.641 nan 8.250 nan 0.000 0.466 100 G N 3.302 112.127 108.800 0.042 0.000 2.574 100 G HA2 -0.384 3.581 3.960 0.007 0.000 0.286 100 G HA3 -0.384 3.581 3.960 0.007 0.000 0.286 100 G C -0.141 174.816 174.900 0.096 0.000 1.212 100 G CA 0.238 45.388 45.100 0.083 0.000 0.979 100 G HN 0.812 nan 8.290 nan 0.000 0.557 101 N N -0.073 118.706 118.700 0.132 0.000 2.740 101 N HA -0.245 4.500 4.740 0.007 0.000 0.248 101 N C 1.522 177.129 175.510 0.162 0.000 1.062 101 N CA 1.965 55.100 53.050 0.142 0.000 0.704 101 N CB -1.395 37.146 38.487 0.090 0.000 0.968 101 N HN 1.527 nan 8.380 nan 0.000 0.547 102 T N -3.466 111.209 114.554 0.201 0.000 2.867 102 T HA -0.099 4.255 4.350 0.007 0.000 0.268 102 T C 1.579 176.342 174.700 0.105 0.000 1.057 102 T CA 0.930 63.106 62.100 0.127 0.000 1.136 102 T CB -0.279 68.637 68.868 0.079 0.000 0.874 102 T HN 0.214 nan 8.240 nan 0.000 0.466 103 F N 2.479 122.443 119.950 0.024 0.000 2.113 103 F HA 0.225 4.756 4.527 0.007 0.000 0.297 103 F C 3.012 178.820 175.800 0.014 0.000 1.103 103 F CA 0.641 58.648 58.000 0.013 0.000 1.248 103 F CB -1.175 37.834 39.000 0.014 0.000 0.999 103 F HN 0.259 nan 8.300 nan 0.000 0.475 104 A N -0.051 122.904 122.820 0.225 0.000 1.902 104 A HA -0.213 4.111 4.320 0.007 0.000 0.217 104 A C 2.224 179.856 177.584 0.080 0.000 1.181 104 A CA 1.796 53.910 52.037 0.128 0.000 0.623 104 A CB -0.691 18.374 19.000 0.109 0.000 0.818 104 A HN 0.335 nan 8.150 nan 0.000 0.443 105 K N -0.457 119.987 120.400 0.072 0.000 2.057 105 K HA -0.123 4.201 4.320 0.007 0.000 0.207 105 K C 2.466 179.072 176.600 0.011 0.000 1.049 105 K CA 1.407 57.717 56.287 0.038 0.000 0.931 105 K CB -0.237 32.284 32.500 0.036 0.000 0.714 105 K HN 0.458 nan 8.250 nan 0.000 0.440 106 S N 0.182 115.877 115.700 -0.007 0.000 2.368 106 S HA -0.125 4.349 4.470 0.007 0.000 0.225 106 S C 2.083 176.665 174.600 -0.031 0.000 1.030 106 S CA 1.589 59.761 58.200 -0.047 0.000 0.999 106 S CB -0.510 62.621 63.200 -0.114 0.000 0.844 106 S HN 0.484 nan 8.310 nan 0.000 0.459 107 G N 1.212 110.011 108.800 -0.002 0.000 2.418 107 G HA2 -0.090 3.874 3.960 0.007 0.000 0.217 107 G HA3 -0.090 3.874 3.960 0.007 0.000 0.217 107 G C 1.428 176.328 174.900 -0.000 0.000 1.158 107 G CA 0.889 45.992 45.100 0.004 0.000 0.771 107 G HN 0.573 nan 8.290 nan 0.000 0.545 108 I N 0.233 120.808 120.570 0.008 0.000 2.252 108 I HA -0.099 4.076 4.170 0.007 0.000 0.245 108 I C 2.645 178.758 176.117 -0.007 0.000 1.102 108 I CA 1.287 62.590 61.300 0.005 0.000 1.385 108 I CB -0.147 37.862 38.000 0.015 0.000 1.064 108 I HN 0.275 nan 8.210 nan 0.000 0.414 109 E N 0.755 120.948 120.200 -0.012 0.000 2.072 109 E HA -0.185 4.169 4.350 0.007 0.000 0.191 109 E C 2.251 178.831 176.600 -0.034 0.000 0.985 109 E CA 1.452 57.839 56.400 -0.021 0.000 0.801 109 E CB 0.143 29.829 29.700 -0.022 0.000 0.750 109 E HN 0.354 nan 8.360 nan 0.000 0.452 110 S N 0.532 116.208 115.700 -0.041 0.000 2.370 110 S HA -0.197 4.277 4.470 0.007 0.000 0.226 110 S C 2.026 176.595 174.600 -0.052 0.000 1.033 110 S CA 1.094 59.261 58.200 -0.055 0.000 1.011 110 S CB -0.257 62.908 63.200 -0.058 0.000 0.852 110 S HN 0.475 nan 8.310 nan 0.000 0.457 111 A N 1.353 124.152 122.820 -0.035 0.000 1.898 111 A HA 0.068 4.393 4.320 0.007 0.000 0.216 111 A C 2.115 179.680 177.584 -0.031 0.000 1.181 111 A CA 0.987 53.006 52.037 -0.030 0.000 0.620 111 A CB -0.665 18.325 19.000 -0.016 0.000 0.819 111 A HN 0.444 nan 8.150 nan 0.000 0.442 112 L N -0.719 120.488 121.223 -0.027 0.000 2.083 112 L HA -0.151 4.194 4.340 0.007 0.000 0.209 112 L C 2.502 179.351 176.870 -0.035 0.000 1.083 112 L CA 0.885 55.711 54.840 -0.025 0.000 0.752 112 L CB -0.481 41.567 42.059 -0.018 0.000 0.899 112 L HN 0.366 nan 8.230 nan 0.000 0.433 113 L N -0.491 120.705 121.223 -0.046 0.000 2.109 113 L HA -0.208 4.137 4.340 0.007 0.000 0.207 113 L C 2.241 179.064 176.870 -0.078 0.000 1.086 113 L CA 1.099 55.903 54.840 -0.060 0.000 0.760 113 L CB -0.426 41.590 42.059 -0.071 0.000 0.910 113 L HN 0.269 nan 8.230 nan 0.000 0.437 114 D N 0.137 120.488 120.400 -0.082 0.000 2.084 114 D HA -0.191 4.454 4.640 0.007 0.000 0.194 114 D C 2.166 178.429 176.300 -0.063 0.000 0.990 114 D CA 1.520 55.467 54.000 -0.089 0.000 0.826 114 D CB 0.123 40.877 40.800 -0.075 0.000 0.971 114 D HN 0.224 nan 8.370 nan 0.000 0.453 115 A N -0.072 122.721 122.820 -0.045 0.000 1.883 115 A HA -0.238 4.087 4.320 0.007 0.000 0.217 115 A C 2.225 179.790 177.584 -0.031 0.000 1.186 115 A CA 2.173 54.191 52.037 -0.032 0.000 0.624 115 A CB -1.022 17.964 19.000 -0.024 0.000 0.822 115 A HN 0.341 nan 8.150 nan 0.000 0.444 116 Q N -0.163 119.618 119.800 -0.033 0.000 2.084 116 Q HA -0.039 4.305 4.340 0.007 0.000 0.202 116 Q C 1.924 177.905 176.000 -0.033 0.000 0.978 116 Q CA 2.172 57.957 55.803 -0.029 0.000 0.844 116 Q CB -0.955 27.767 28.738 -0.027 0.000 0.898 116 Q HN 0.511 nan 8.270 nan 0.000 0.426 117 G N 0.112 108.884 108.800 -0.047 0.000 2.408 117 G HA2 -0.238 3.727 3.960 0.007 0.000 0.217 117 G HA3 -0.238 3.727 3.960 0.007 0.000 0.217 117 G C 1.295 176.172 174.900 -0.039 0.000 1.150 117 G CA 0.760 45.830 45.100 -0.051 0.000 0.776 117 G HN 0.349 nan 8.290 nan 0.000 0.542 118 K N -0.159 120.218 120.400 -0.039 0.000 2.097 118 K HA -0.008 4.316 4.320 0.007 0.000 0.205 118 K C 2.519 179.107 176.600 -0.020 0.000 1.050 118 K CA 0.903 57.173 56.287 -0.028 0.000 0.938 118 K CB -0.083 32.401 32.500 -0.027 0.000 0.718 118 K HN 0.212 nan 8.250 nan 0.000 0.442 119 R N 1.010 121.498 120.500 -0.020 0.000 2.092 119 R HA -0.045 4.299 4.340 0.007 0.000 0.231 119 R C 1.578 177.870 176.300 -0.012 0.000 1.119 119 R CA 1.095 57.186 56.100 -0.014 0.000 0.970 119 R CB 0.062 30.353 30.300 -0.014 0.000 0.864 119 R HN 0.124 nan 8.270 nan 0.000 0.440 120 L N -0.581 120.633 121.223 -0.014 0.000 2.640 120 L HA 0.334 4.678 4.340 0.007 0.000 0.230 120 L C 0.824 177.688 176.870 -0.009 0.000 1.123 120 L CA 0.269 55.102 54.840 -0.010 0.000 0.900 120 L CB 0.628 42.681 42.059 -0.010 0.000 1.146 120 L HN 0.519 nan 8.230 nan 0.000 0.484 121 G N 1.538 110.331 108.800 -0.011 0.000 2.246 121 G HA2 -0.264 3.701 3.960 0.007 0.000 0.273 121 G HA3 -0.264 3.701 3.960 0.007 0.000 0.273 121 G C -0.189 174.708 174.900 -0.006 0.000 1.055 121 G CA 0.118 45.213 45.100 -0.008 0.000 0.851 121 G HN 0.259 nan 8.290 nan 0.000 0.500 122 L N -0.762 120.455 121.223 -0.010 0.000 2.381 122 L HA 0.524 4.869 4.340 0.007 0.000 0.268 122 L C -2.295 174.568 176.870 -0.012 0.000 0.997 122 L CA -2.641 52.196 54.840 -0.004 0.000 0.818 122 L CB 2.486 44.543 42.059 -0.003 0.000 1.310 122 L HN -0.153 nan 8.230 nan 0.000 0.416 123 P HA 0.067 nan 4.420 nan 0.000 0.272 123 P C 0.885 178.169 177.300 -0.027 0.000 1.230 123 P CA -0.384 62.725 63.100 0.015 0.000 0.788 123 P CB 0.940 32.730 31.700 0.148 0.000 0.949 124 V N 1.523 121.311 119.914 -0.211 0.000 2.469 124 V HA -0.260 3.865 4.120 0.007 0.000 0.251 124 V C 2.239 178.349 176.094 0.026 0.000 1.064 124 V CA 2.747 64.948 62.300 -0.165 0.000 1.066 124 V CB -1.489 30.127 31.823 -0.345 0.000 0.667 124 V HN 0.714 nan 8.190 nan 0.000 0.461 125 S N -0.114 115.730 115.700 0.240 0.000 2.400 125 S HA -0.213 4.262 4.470 0.007 0.000 0.232 125 S C 1.735 176.384 174.600 0.082 0.000 1.025 125 S CA 1.358 59.662 58.200 0.173 0.000 0.993 125 S CB -0.332 62.964 63.200 0.161 0.000 0.808 125 S HN 0.638 nan 8.310 nan 0.000 0.478 126 E N 1.616 121.857 120.200 0.068 0.000 2.158 126 E HA 0.176 4.530 4.350 0.007 0.000 0.191 126 E C 2.136 178.749 176.600 0.021 0.000 0.982 126 E CA 0.432 56.854 56.400 0.037 0.000 0.823 126 E CB -0.579 29.140 29.700 0.030 0.000 0.766 126 E HN 0.516 nan 8.360 nan 0.000 0.468 127 L N 0.380 121.610 121.223 0.012 0.000 2.083 127 L HA -0.102 4.242 4.340 0.007 0.000 0.209 127 L C 2.191 179.064 176.870 0.006 0.000 1.083 127 L CA 0.803 55.643 54.840 0.000 0.000 0.752 127 L CB -0.308 41.740 42.059 -0.017 0.000 0.899 127 L HN 0.086 nan 8.230 nan 0.000 0.433 128 L N -0.884 120.348 121.223 0.014 0.000 2.610 128 L HA 0.050 4.394 4.340 0.007 0.000 0.232 128 L C 1.481 178.364 176.870 0.023 0.000 1.149 128 L CA 0.707 55.558 54.840 0.018 0.000 0.872 128 L CB -0.278 41.795 42.059 0.025 0.000 0.992 128 L HN 0.513 nan 8.230 nan 0.000 0.447 129 G N -0.947 107.866 108.800 0.022 0.000 2.905 129 G HA2 0.010 3.974 3.960 0.007 0.000 0.196 129 G HA3 0.010 3.974 3.960 0.007 0.000 0.196 129 G C 0.451 175.363 174.900 0.021 0.000 1.044 129 G CA -0.337 44.775 45.100 0.021 0.000 0.778 129 G HN 0.665 nan 8.290 nan 0.000 0.474 130 G N 0.192 109.007 108.800 0.026 0.000 2.634 130 G HA2 0.534 4.499 3.960 0.007 0.000 0.568 130 G HA3 0.534 4.499 3.960 0.007 0.000 0.568 130 G C -0.347 174.567 174.900 0.023 0.000 1.495 130 G CA 0.285 45.398 45.100 0.023 0.000 0.903 130 G HN 1.236 nan 8.290 nan 0.000 0.646 131 R N 0.722 121.234 120.500 0.020 0.000 2.582 131 R HA 0.608 4.953 4.340 0.007 0.000 0.271 131 R C 0.838 177.142 176.300 0.007 0.000 1.078 131 R CA 0.053 56.159 56.100 0.011 0.000 1.127 131 R CB 1.417 31.715 30.300 -0.004 0.000 1.038 131 R HN 1.244 nan 8.270 nan 0.000 0.500 132 V N -1.711 118.206 119.914 0.005 0.000 3.477 132 V HA 0.287 4.411 4.120 0.007 0.000 0.297 132 V C 0.221 176.313 176.094 -0.004 0.000 1.433 132 V CA -0.143 62.158 62.300 0.002 0.000 1.052 132 V CB -1.009 30.816 31.823 0.003 0.000 0.895 132 V HN 0.937 nan 8.190 nan 0.000 0.438 133 R N -1.341 119.153 120.500 -0.009 0.000 2.733 133 R HA 0.589 4.933 4.340 0.007 0.000 0.272 133 R C -1.257 175.026 176.300 -0.028 0.000 1.029 133 R CA -0.322 55.769 56.100 -0.016 0.000 0.888 133 R CB 1.145 31.433 30.300 -0.020 0.000 1.251 133 R HN -0.005 nan 8.270 nan 0.000 0.464 134 D N -0.117 120.265 120.400 -0.029 0.000 2.469 134 D HA 0.133 4.778 4.640 0.007 0.000 0.213 134 D C -0.619 175.640 176.300 -0.068 0.000 1.135 134 D CA 0.279 54.258 54.000 -0.037 0.000 0.834 134 D CB 1.055 41.856 40.800 0.001 0.000 1.009 134 D HN 0.577 nan 8.370 nan 0.000 0.507 135 S N -0.527 115.112 115.700 -0.101 0.000 2.607 135 S HA 0.720 5.195 4.470 0.007 0.000 0.273 135 S C -1.229 173.275 174.600 -0.160 0.000 1.148 135 S CA -0.985 57.082 58.200 -0.221 0.000 0.833 135 S CB 1.759 64.714 63.200 -0.409 0.000 1.130 135 S HN 0.001 nan 8.310 nan 0.000 0.470 136 L N 1.087 122.206 121.223 -0.173 0.000 2.408 136 L HA 0.600 4.944 4.340 0.007 0.000 0.268 136 L C -0.386 176.462 176.870 -0.038 0.000 0.986 136 L CA -0.783 54.015 54.840 -0.070 0.000 0.820 136 L CB 2.016 44.070 42.059 -0.009 0.000 1.303 136 L HN 0.830 nan 8.230 nan 0.000 0.411 137 E N 1.775 121.977 120.200 0.005 0.000 2.414 137 E HA 0.274 4.629 4.350 0.007 0.000 0.263 137 E C -1.287 175.387 176.600 0.123 0.000 1.000 137 E CA 0.042 56.480 56.400 0.062 0.000 0.914 137 E CB 0.957 30.684 29.700 0.045 0.000 0.948 137 E HN 0.268 nan 8.360 nan 0.000 0.444 138 V N 4.328 124.373 119.914 0.218 0.000 2.444 138 V HA 0.637 4.762 4.120 0.007 0.000 0.294 138 V C 0.215 176.569 176.094 0.434 0.000 1.022 138 V CA -0.480 62.027 62.300 0.345 0.000 0.850 138 V CB 1.247 33.368 31.823 0.496 0.000 0.992 138 V HN 0.904 nan 8.190 nan 0.000 0.426 139 A N 5.104 128.137 122.820 0.356 0.000 2.259 139 A HA 0.741 5.065 4.320 0.007 0.000 0.278 139 A C -0.702 176.977 177.584 0.158 0.000 1.107 139 A CA -0.492 51.688 52.037 0.238 0.000 0.828 139 A CB 0.958 20.117 19.000 0.264 0.000 1.111 139 A HN 0.963 nan 8.150 nan 0.000 0.498 140 W N 0.236 121.309 121.300 -0.379 0.000 2.998 140 W HA 0.425 5.089 4.660 0.008 0.000 0.335 140 W C -1.487 174.799 176.519 -0.388 0.000 1.110 140 W CA -0.344 56.568 57.345 -0.721 0.000 1.230 140 W CB 2.017 30.968 29.460 -0.848 0.000 1.405 140 W HN 0.617 nan 8.180 nan 0.000 0.493 141 T N 6.216 119.968 114.554 -1.337 0.000 2.743 141 T HA 0.355 4.709 4.350 0.007 0.000 0.293 141 T C 0.139 174.409 174.700 -0.717 0.000 0.945 141 T CA -0.280 61.368 62.100 -0.753 0.000 1.030 141 T CB 0.640 69.152 68.868 -0.594 0.000 0.912 141 T HN 0.201 nan 8.240 nan 0.000 0.483 142 L N 3.152 124.238 121.223 -0.229 0.000 2.283 142 L HA 0.476 4.821 4.340 0.007 0.000 0.287 142 L C 0.936 177.757 176.870 -0.083 0.000 1.073 142 L CA -0.473 54.319 54.840 -0.081 0.000 0.822 142 L CB 0.578 42.639 42.059 0.002 0.000 1.186 142 L HN 0.776 nan 8.230 nan 0.000 0.436 143 A N 1.206 123.969 122.820 -0.096 0.000 2.606 143 A HA 0.120 4.444 4.320 0.007 0.000 0.290 143 A C 1.609 179.177 177.584 -0.027 0.000 1.174 143 A CA 0.239 52.236 52.037 -0.067 0.000 0.958 143 A CB 0.114 19.043 19.000 -0.118 0.000 1.194 143 A HN 0.718 nan 8.150 nan 0.000 0.526 144 S N -1.273 114.428 115.700 0.002 0.000 2.423 144 S HA 0.244 4.719 4.470 0.007 0.000 0.231 144 S C 1.775 176.360 174.600 -0.024 0.000 1.014 144 S CA 1.521 59.722 58.200 0.002 0.000 0.965 144 S CB -0.273 62.940 63.200 0.020 0.000 0.785 144 S HN 1.901 nan 8.310 nan 0.000 0.495 145 G N 1.020 109.794 108.800 -0.042 0.000 2.299 145 G HA2 -0.284 3.680 3.960 0.007 0.000 0.237 145 G HA3 -0.284 3.680 3.960 0.007 0.000 0.237 145 G C -0.152 174.645 174.900 -0.172 0.000 1.027 145 G CA 0.260 45.283 45.100 -0.128 0.000 0.619 145 G HN 0.753 nan 8.290 nan 0.000 0.513 146 D N 0.625 120.985 120.400 -0.067 0.000 2.313 146 D HA 0.623 5.267 4.640 0.007 0.000 0.239 146 D C 1.738 178.063 176.300 0.041 0.000 1.142 146 D CA 0.616 54.593 54.000 -0.039 0.000 0.847 146 D CB 0.909 41.700 40.800 -0.016 0.000 1.082 146 D HN 0.037 nan 8.370 nan 0.000 0.480 147 T N 2.729 117.332 114.554 0.081 0.000 2.635 147 T HA -0.226 4.129 4.350 0.007 0.000 0.267 147 T C 1.864 176.617 174.700 0.089 0.000 1.040 147 T CA 1.743 63.968 62.100 0.208 0.000 1.156 147 T CB -0.336 68.665 68.868 0.221 0.000 0.863 147 T HN 0.574 nan 8.240 nan 0.000 0.430 148 A N 1.271 124.120 122.820 0.048 0.000 1.902 148 A HA -0.109 4.215 4.320 0.007 0.000 0.217 148 A C 2.339 179.931 177.584 0.013 0.000 1.181 148 A CA 1.944 53.994 52.037 0.021 0.000 0.623 148 A CB -0.598 18.410 19.000 0.013 0.000 0.818 148 A HN 0.386 nan 8.150 nan 0.000 0.443 149 R N -0.323 120.188 120.500 0.018 0.000 2.081 149 R HA -0.123 4.221 4.340 0.007 0.000 0.235 149 R C 1.587 177.897 176.300 0.017 0.000 1.131 149 R CA 1.705 57.814 56.100 0.015 0.000 0.960 149 R CB -0.244 30.066 30.300 0.016 0.000 0.856 149 R HN 0.494 nan 8.270 nan 0.000 0.436 150 D N 0.161 120.580 120.400 0.031 0.000 2.097 150 D HA -0.158 4.486 4.640 0.007 0.000 0.195 150 D C 1.857 178.119 176.300 -0.063 0.000 0.989 150 D CA 1.356 55.362 54.000 0.010 0.000 0.827 150 D CB -0.125 40.709 40.800 0.057 0.000 0.966 150 D HN 0.304 nan 8.370 nan 0.000 0.456 151 I N 1.154 121.693 120.570 -0.053 0.000 2.286 151 I HA -0.242 3.932 4.170 0.007 0.000 0.248 151 I C 2.491 178.564 176.117 -0.073 0.000 1.115 151 I CA 0.917 62.166 61.300 -0.085 0.000 1.392 151 I CB -0.210 37.762 38.000 -0.046 0.000 1.065 151 I HN -0.082 nan 8.210 nan 0.000 0.418 152 A N 0.526 123.325 122.820 -0.034 0.000 1.873 152 A HA -0.265 4.059 4.320 0.007 0.000 0.215 152 A C 2.325 179.911 177.584 0.003 0.000 1.186 152 A CA 1.939 53.968 52.037 -0.014 0.000 0.616 152 A CB -0.676 18.319 19.000 -0.009 0.000 0.823 152 A HN 0.478 nan 8.150 nan 0.000 0.442 153 E N -0.153 120.049 120.200 0.004 0.000 2.085 153 E HA -0.137 4.218 4.350 0.007 0.000 0.194 153 E C 2.081 178.674 176.600 -0.012 0.000 0.994 153 E CA 1.156 57.587 56.400 0.052 0.000 0.801 153 E CB -0.269 29.489 29.700 0.097 0.000 0.743 153 E HN 0.534 nan 8.360 nan 0.000 0.453 154 A N 1.332 124.024 122.820 -0.214 0.000 1.877 154 A HA -0.164 4.160 4.320 0.007 0.000 0.216 154 A C 2.165 179.627 177.584 -0.204 0.000 1.186 154 A CA 1.245 52.921 52.037 -0.602 0.000 0.620 154 A CB -0.425 17.999 19.000 -0.960 0.000 0.822 154 A HN 0.128 nan 8.150 nan 0.000 0.443 155 R N -0.942 119.509 120.500 -0.082 0.000 2.091 155 R HA -0.175 4.170 4.340 0.007 0.000 0.238 155 R C 2.118 178.476 176.300 0.097 0.000 1.136 155 R CA 1.897 58.012 56.100 0.026 0.000 0.959 155 R CB -1.082 29.233 30.300 0.025 0.000 0.856 155 R HN 0.824 nan 8.270 nan 0.000 0.437 156 H N 0.831 119.899 119.070 -0.004 0.000 2.293 156 H HA -0.011 4.550 4.556 0.007 0.000 0.300 156 H C 1.927 177.271 175.328 0.027 0.000 1.082 156 H CA 1.766 57.816 56.048 0.002 0.000 1.308 156 H CB -0.064 29.686 29.762 -0.020 0.000 1.375 156 H HN -0.076 nan 8.280 nan 0.000 0.495 157 M N -0.101 119.451 119.600 -0.080 0.000 2.202 157 M HA -0.132 4.352 4.480 0.007 0.000 0.262 157 M C 2.489 178.839 176.300 0.083 0.000 1.063 157 M CA 1.143 56.408 55.300 -0.058 0.000 1.097 157 M CB -0.980 31.750 32.600 0.217 0.000 1.382 157 M HN 0.339 nan 8.290 nan 0.000 0.413 158 L N -0.676 120.678 121.223 0.218 0.000 2.072 158 L HA -0.176 4.169 4.340 0.007 0.000 0.205 158 L C 2.539 179.489 176.870 0.133 0.000 1.079 158 L CA 1.063 56.069 54.840 0.277 0.000 0.752 158 L CB -0.523 41.699 42.059 0.271 0.000 0.906 158 L HN 0.359 nan 8.230 nan 0.000 0.436 159 E N 0.976 121.205 120.200 0.049 0.000 2.038 159 E HA -0.254 4.100 4.350 0.007 0.000 0.195 159 E C 1.951 178.514 176.600 -0.061 0.000 1.000 159 E CA 1.791 58.201 56.400 0.016 0.000 0.803 159 E CB -0.109 29.622 29.700 0.051 0.000 0.750 159 E HN 0.635 nan 8.360 nan 0.000 0.448 160 I N -1.812 118.650 120.570 -0.179 0.000 3.680 160 I HA 0.120 4.294 4.170 0.007 0.000 0.306 160 I C -0.013 175.941 176.117 -0.272 0.000 1.260 160 I CA 0.060 61.227 61.300 -0.221 0.000 1.201 160 I CB -0.199 37.614 38.000 -0.312 0.000 1.009 160 I HN 0.035 nan 8.210 nan 0.000 0.467 161 R N 0.793 121.127 120.500 -0.276 0.000 3.516 161 R HA -0.221 4.123 4.340 0.007 0.000 0.271 161 R C 1.309 177.130 176.300 -0.797 0.000 1.098 161 R CA 0.893 56.598 56.100 -0.658 0.000 0.732 161 R CB -1.887 27.978 30.300 -0.724 0.000 1.152 161 R HN 0.587 nan 8.270 nan 0.000 0.455 162 R N -0.009 120.229 120.500 -0.437 0.000 2.128 162 R HA 0.088 4.432 4.340 0.007 0.000 0.211 162 R C 0.282 176.250 176.300 -0.553 0.000 1.067 162 R CA 0.781 56.571 56.100 -0.516 0.000 1.010 162 R CB 0.449 30.426 30.300 -0.539 0.000 0.922 162 R HN 0.297 nan 8.270 nan 0.000 0.457 163 H N -1.054 118.090 119.070 0.123 0.000 2.996 163 H HA 0.241 4.802 4.556 0.007 0.000 0.368 163 H C -0.392 174.985 175.328 0.082 0.000 1.185 163 H CA -0.605 55.513 56.048 0.116 0.000 1.160 163 H CB 1.818 31.521 29.762 -0.099 0.000 1.820 163 H HN 0.134 nan 8.280 nan 0.000 0.547 164 R N 0.158 120.591 120.500 -0.112 0.000 2.538 164 R HA 0.374 4.719 4.340 0.007 0.000 0.372 164 R C -1.161 174.876 176.300 -0.440 0.000 0.950 164 R CA -0.081 55.855 56.100 -0.274 0.000 1.168 164 R CB 0.534 30.538 30.300 -0.495 0.000 1.542 164 R HN 0.098 nan 8.270 nan 0.000 0.536 165 V N 2.104 121.638 119.914 -0.634 0.000 2.531 165 V HA 0.536 4.660 4.120 0.007 0.000 0.301 165 V C -1.291 174.430 176.094 -0.622 0.000 1.034 165 V CA -0.587 61.491 62.300 -0.371 0.000 0.865 165 V CB 1.447 33.229 31.823 -0.068 0.000 0.995 165 V HN 0.073 nan 8.190 nan 0.000 0.424 166 F N 2.986 123.004 119.950 0.113 0.000 2.551 166 F HA 0.682 5.213 4.527 0.007 0.000 0.316 166 F C -0.001 175.816 175.800 0.029 0.000 1.089 166 F CA -0.860 57.186 58.000 0.077 0.000 0.915 166 F CB 2.121 41.166 39.000 0.075 0.000 1.186 166 F HN 0.310 nan 8.300 nan 0.000 0.456 167 K N 3.229 123.725 120.400 0.160 0.000 2.397 167 K HA 0.626 4.951 4.320 0.007 0.000 0.253 167 K C -1.991 174.619 176.600 0.017 0.000 0.932 167 K CA -0.614 55.711 56.287 0.063 0.000 0.795 167 K CB 1.272 33.809 32.500 0.061 0.000 1.159 167 K HN 0.520 nan 8.250 nan 0.000 0.424 168 L N 4.064 125.289 121.223 0.002 0.000 2.313 168 L HA 0.423 4.767 4.340 0.007 0.000 0.283 168 L C -0.370 176.491 176.870 -0.015 0.000 1.013 168 L CA -0.571 54.266 54.840 -0.006 0.000 0.816 168 L CB 1.376 43.422 42.059 -0.022 0.000 1.236 168 L HN 0.696 nan 8.230 nan 0.000 0.419 169 K N 5.046 125.437 120.400 -0.014 0.000 2.276 169 K HA 0.590 4.915 4.320 0.007 0.000 0.285 169 K C -0.145 176.424 176.600 -0.052 0.000 1.062 169 K CA -0.100 56.168 56.287 -0.032 0.000 0.918 169 K CB 1.290 33.781 32.500 -0.015 0.000 1.055 169 K HN 0.557 nan 8.250 nan 0.000 0.477 170 I N -2.588 117.915 120.570 -0.112 0.000 3.322 170 I HA 0.759 4.933 4.170 0.007 0.000 0.313 170 I C 0.651 176.581 176.117 -0.311 0.000 1.129 170 I CA -0.777 60.441 61.300 -0.137 0.000 0.963 170 I CB 2.176 40.157 38.000 -0.032 0.000 1.273 170 I HN 0.656 nan 8.210 nan 0.000 0.473 171 G N 0.692 109.339 108.800 -0.256 0.000 2.278 171 G HA2 -0.203 3.761 3.960 0.007 0.000 0.210 171 G HA3 -0.203 3.761 3.960 0.007 0.000 0.210 171 G C 0.883 175.556 174.900 -0.378 0.000 1.000 171 G CA 0.449 45.352 45.100 -0.329 0.000 0.635 171 G HN 1.269 nan 8.290 nan 0.000 0.495 172 A N -0.003 122.500 122.820 -0.529 0.000 2.123 172 A HA 0.498 4.823 4.320 0.007 0.000 0.214 172 A C 0.943 178.450 177.584 -0.127 0.000 1.152 172 A CA 1.473 53.268 52.037 -0.403 0.000 0.728 172 A CB -0.150 18.609 19.000 -0.403 0.000 0.814 172 A HN 0.607 nan 8.150 nan 0.000 0.464 173 N N -0.666 117.996 118.700 -0.063 0.000 2.525 173 N HA 0.490 5.234 4.740 0.007 0.000 0.288 173 N C -2.989 172.551 175.510 0.049 0.000 1.242 173 N CA -1.832 51.213 53.050 -0.009 0.000 0.905 173 N CB 0.606 39.080 38.487 -0.021 0.000 1.258 173 N HN -0.137 nan 8.380 nan 0.000 0.551 174 P HA -0.049 nan 4.420 nan 0.000 0.266 174 P C 0.646 177.979 177.300 0.055 0.000 1.195 174 P CA -0.077 63.046 63.100 0.038 0.000 0.768 174 P CB 0.617 32.325 31.700 0.014 0.000 0.838 175 V N 3.710 123.642 119.914 0.031 0.000 2.250 175 V HA -0.314 3.810 4.120 0.007 0.000 0.250 175 V C 2.196 178.293 176.094 0.005 0.000 1.060 175 V CA 2.532 64.831 62.300 -0.002 0.000 1.030 175 V CB -1.408 30.291 31.823 -0.206 0.000 0.643 175 V HN 0.744 nan 8.190 nan 0.000 0.445 176 E N 0.282 120.470 120.200 -0.019 0.000 2.209 176 E HA -0.331 4.023 4.350 0.007 0.000 0.196 176 E C 2.145 178.760 176.600 0.024 0.000 0.993 176 E CA 1.738 58.133 56.400 -0.007 0.000 0.819 176 E CB -0.361 29.329 29.700 -0.018 0.000 0.745 176 E HN 0.732 nan 8.360 nan 0.000 0.477 177 Q N 0.640 120.459 119.800 0.032 0.000 2.049 177 Q HA -0.160 4.184 4.340 0.007 0.000 0.198 177 Q C 1.478 177.527 176.000 0.081 0.000 0.971 177 Q CA 1.631 57.458 55.803 0.040 0.000 0.833 177 Q CB 0.153 28.903 28.738 0.019 0.000 0.896 177 Q HN 0.259 nan 8.270 nan 0.000 0.434 178 D N 0.281 120.746 120.400 0.109 0.000 2.144 178 D HA -0.112 4.532 4.640 0.007 0.000 0.200 178 D C 1.980 178.389 176.300 0.181 0.000 0.978 178 D CA 0.782 54.886 54.000 0.174 0.000 0.833 178 D CB -0.012 40.915 40.800 0.212 0.000 0.961 178 D HN 0.297 nan 8.370 nan 0.000 0.470 179 L N 0.673 121.977 121.223 0.134 0.000 2.017 179 L HA -0.155 4.189 4.340 0.007 0.000 0.208 179 L C 2.545 179.458 176.870 0.072 0.000 1.073 179 L CA 1.087 55.984 54.840 0.095 0.000 0.745 179 L CB -0.401 41.685 42.059 0.045 0.000 0.894 179 L HN -0.007 nan 8.230 nan 0.000 0.432 180 K N -0.440 120.004 120.400 0.073 0.000 2.032 180 K HA -0.276 4.049 4.320 0.007 0.000 0.209 180 K C 2.258 178.913 176.600 0.092 0.000 1.048 180 K CA 1.679 58.004 56.287 0.064 0.000 0.927 180 K CB -0.314 32.220 32.500 0.056 0.000 0.712 180 K HN 0.413 nan 8.250 nan 0.000 0.441 181 H N 0.003 119.082 119.070 0.015 0.000 2.319 181 H HA -0.127 4.433 4.556 0.007 0.000 0.297 181 H C 1.925 177.260 175.328 0.012 0.000 1.097 181 H CA 1.932 57.985 56.048 0.009 0.000 1.285 181 H CB 0.119 29.885 29.762 0.007 0.000 1.368 181 H HN 0.072 nan 8.280 nan 0.000 0.495 182 V N 0.639 120.474 119.914 -0.131 0.000 2.307 182 V HA -0.211 3.913 4.120 0.007 0.000 0.245 182 V C 2.903 178.937 176.094 -0.099 0.000 1.045 182 V CA 1.352 63.541 62.300 -0.186 0.000 1.024 182 V CB -0.427 31.365 31.823 -0.050 0.000 0.651 182 V HN 0.281 nan 8.190 nan 0.000 0.449 183 V N -0.083 119.811 119.914 -0.033 0.000 2.407 183 V HA -0.271 3.854 4.120 0.007 0.000 0.248 183 V C 2.577 178.657 176.094 -0.023 0.000 1.055 183 V CA 2.585 64.875 62.300 -0.016 0.000 1.049 183 V CB -0.982 30.843 31.823 0.004 0.000 0.662 183 V HN 0.619 nan 8.190 nan 0.000 0.455 184 T N 0.319 114.859 114.554 -0.023 0.000 2.684 184 T HA -0.150 4.204 4.350 0.007 0.000 0.267 184 T C 1.821 176.499 174.700 -0.037 0.000 1.036 184 T CA 1.849 63.939 62.100 -0.016 0.000 1.148 184 T CB -0.283 68.590 68.868 0.008 0.000 0.863 184 T HN 0.347 nan 8.240 nan 0.000 0.436 185 I N 0.810 121.329 120.570 -0.084 0.000 2.163 185 I HA -0.195 3.979 4.170 0.007 0.000 0.243 185 I C 2.599 178.685 176.117 -0.053 0.000 1.085 185 I CA 1.246 62.489 61.300 -0.094 0.000 1.347 185 I CB -0.299 37.595 38.000 -0.176 0.000 1.044 185 I HN 0.126 nan 8.210 nan 0.000 0.408 186 K N 1.364 121.741 120.400 -0.038 0.000 2.097 186 K HA -0.131 4.193 4.320 0.007 0.000 0.206 186 K C 2.130 178.732 176.600 0.003 0.000 1.049 186 K CA 1.458 57.743 56.287 -0.003 0.000 0.933 186 K CB -0.196 32.307 32.500 0.004 0.000 0.717 186 K HN 0.135 nan 8.250 nan 0.000 0.442 187 R N 0.226 120.724 120.500 -0.004 0.000 2.073 187 R HA -0.081 4.264 4.340 0.007 0.000 0.234 187 R C 1.934 178.236 176.300 0.002 0.000 1.134 187 R CA 1.506 57.607 56.100 0.001 0.000 0.952 187 R CB -0.204 30.096 30.300 0.000 0.000 0.850 187 R HN 0.240 nan 8.270 nan 0.000 0.433 188 E N 0.663 120.860 120.200 -0.005 0.000 2.150 188 E HA -0.117 4.237 4.350 0.007 0.000 0.193 188 E C 2.070 178.671 176.600 0.001 0.000 0.985 188 E CA 0.893 57.291 56.400 -0.004 0.000 0.814 188 E CB -0.057 29.635 29.700 -0.012 0.000 0.752 188 E HN 0.366 nan 8.360 nan 0.000 0.466 189 L N -0.292 120.933 121.223 0.003 0.000 2.209 189 L HA 0.086 4.431 4.340 0.007 0.000 0.207 189 L C 1.543 178.435 176.870 0.036 0.000 1.094 189 L CA 0.497 55.350 54.840 0.022 0.000 0.790 189 L CB -0.672 41.406 42.059 0.032 0.000 0.932 189 L HN 0.184 nan 8.230 nan 0.000 0.447 190 G N 0.862 109.680 108.800 0.030 0.000 2.574 190 G HA2 -0.350 3.615 3.960 0.007 0.000 0.282 190 G HA3 -0.350 3.615 3.960 0.007 0.000 0.282 190 G C 0.202 175.126 174.900 0.038 0.000 1.257 190 G CA 0.327 45.444 45.100 0.030 0.000 0.956 190 G HN 0.311 nan 8.290 nan 0.000 0.560 191 D N 0.680 121.099 120.400 0.032 0.000 2.378 191 D HA 0.094 4.738 4.640 0.007 0.000 0.227 191 D C 2.469 178.788 176.300 0.031 0.000 1.012 191 D CA 1.124 55.141 54.000 0.029 0.000 0.905 191 D CB -0.115 40.696 40.800 0.019 0.000 0.895 191 D HN 0.276 nan 8.370 nan 0.000 0.532 192 S N 0.000 115.728 115.700 0.046 0.000 2.402 192 S HA 0.097 4.571 4.470 0.007 0.000 0.229 192 S C 1.060 175.707 174.600 0.079 0.000 1.021 192 S CA 0.605 58.840 58.200 0.058 0.000 0.974 192 S CB 0.352 63.597 63.200 0.075 0.000 0.800 192 S HN 0.411 nan 8.310 nan 0.000 0.484 193 A N 0.515 123.403 122.820 0.114 0.000 2.566 193 A HA 0.717 5.041 4.320 0.007 0.000 0.292 193 A C -0.541 177.121 177.584 0.130 0.000 1.112 193 A CA -0.565 51.570 52.037 0.165 0.000 0.707 193 A CB 1.458 20.708 19.000 0.418 0.000 1.302 193 A HN 0.083 nan 8.150 nan 0.000 0.409 194 S N 0.271 116.035 115.700 0.106 0.000 2.457 194 S HA 0.587 5.062 4.470 0.007 0.000 0.289 194 S C -0.740 173.946 174.600 0.143 0.000 1.163 194 S CA -0.377 57.886 58.200 0.105 0.000 1.078 194 S CB 0.309 63.565 63.200 0.093 0.000 0.987 194 S HN 0.931 nan 8.310 nan 0.000 0.482 195 V N 6.519 126.506 119.914 0.123 0.000 2.459 195 V HA 0.634 4.759 4.120 0.007 0.000 0.295 195 V C -0.014 176.111 176.094 0.053 0.000 1.029 195 V CA -0.725 61.644 62.300 0.115 0.000 0.874 195 V CB 1.531 33.403 31.823 0.082 0.000 0.985 195 V HN 0.926 nan 8.190 nan 0.000 0.438 196 R N 2.423 122.944 120.500 0.034 0.000 2.867 196 R HA 0.893 5.237 4.340 0.007 0.000 0.268 196 R C -1.186 175.091 176.300 -0.038 0.000 1.014 196 R CA -0.838 55.242 56.100 -0.034 0.000 0.946 196 R CB 2.495 32.747 30.300 -0.079 0.000 1.208 196 R HN 0.630 nan 8.270 nan 0.000 0.477 197 V N -2.101 117.770 119.914 -0.073 0.000 2.962 197 V HA 0.637 4.761 4.120 0.007 0.000 0.313 197 V C -1.279 174.749 176.094 -0.110 0.000 1.099 197 V CA -0.767 61.490 62.300 -0.072 0.000 0.971 197 V CB 2.189 33.977 31.823 -0.058 0.000 1.028 197 V HN 0.694 nan 8.190 nan 0.000 0.430 198 D N 1.757 122.095 120.400 -0.102 0.000 2.549 198 D HA 0.514 5.159 4.640 0.007 0.000 0.251 198 D C 0.327 176.535 176.300 -0.153 0.000 1.153 198 D CA -0.292 53.644 54.000 -0.106 0.000 0.861 198 D CB 2.184 42.962 40.800 -0.037 0.000 1.207 198 D HN 0.385 nan 8.370 nan 0.000 0.543 199 V N 3.034 122.801 119.914 -0.246 0.000 3.506 199 V HA 0.042 4.167 4.120 0.007 0.000 0.263 199 V C 0.854 176.888 176.094 -0.100 0.000 1.203 199 V CA -0.119 61.949 62.300 -0.387 0.000 1.133 199 V CB -0.916 30.384 31.823 -0.871 0.000 0.802 199 V HN 0.736 nan 8.190 nan 0.000 0.459 200 N N 1.445 120.122 118.700 -0.037 0.000 2.714 200 N HA -0.281 4.464 4.740 0.007 0.000 0.252 200 N C 0.537 175.976 175.510 -0.118 0.000 1.014 200 N CA 1.168 54.229 53.050 0.019 0.000 0.735 200 N CB -0.942 37.663 38.487 0.196 0.000 0.924 200 N HN 0.817 nan 8.380 nan 0.000 0.540 201 Q N -3.763 115.956 119.800 -0.135 0.000 2.406 201 Q HA -0.292 4.052 4.340 0.007 0.000 0.236 201 Q C 0.216 176.113 176.000 -0.171 0.000 0.799 201 Q CA 1.430 57.139 55.803 -0.158 0.000 1.286 201 Q CB -1.747 26.876 28.738 -0.193 0.000 1.615 201 Q HN 0.649 nan 8.270 nan 0.000 0.621 202 Y N -1.347 118.842 120.300 -0.186 0.000 2.439 202 Y HA -0.084 4.470 4.550 0.008 0.000 0.292 202 Y C 1.061 176.992 175.900 0.052 0.000 1.130 202 Y CA 0.775 58.803 58.100 -0.121 0.000 1.254 202 Y CB 0.393 38.744 38.460 -0.182 0.000 1.000 202 Y HN 0.199 nan 8.280 nan 0.000 0.554 203 W N 1.519 122.892 121.300 0.121 0.000 2.516 203 W HA 0.292 4.955 4.660 0.005 0.000 0.343 203 W C -0.186 176.351 176.519 0.030 0.000 1.094 203 W CA -1.759 55.626 57.345 0.066 0.000 1.250 203 W CB 0.389 29.877 29.460 0.047 0.000 1.308 203 W HN 0.012 nan 8.180 nan 0.000 0.588 204 D N -1.137 119.418 120.400 0.258 0.000 2.387 204 D HA 0.087 4.731 4.640 0.007 0.000 0.255 204 D C 0.809 177.182 176.300 0.122 0.000 1.081 204 D CA -0.544 53.538 54.000 0.137 0.000 0.994 204 D CB 0.835 41.682 40.800 0.079 0.000 1.127 204 D HN 0.538 nan 8.370 nan 0.000 0.513 205 E N -0.176 120.070 120.200 0.078 0.000 2.130 205 E HA -0.274 4.081 4.350 0.007 0.000 0.196 205 E C 1.608 178.219 176.600 0.019 0.000 0.998 205 E CA 1.682 58.117 56.400 0.057 0.000 0.806 205 E CB -0.023 29.699 29.700 0.038 0.000 0.738 205 E HN 0.534 nan 8.360 nan 0.000 0.459 206 S N -0.131 115.570 115.700 0.003 0.000 2.399 206 S HA -0.217 4.257 4.470 0.007 0.000 0.231 206 S C 1.855 176.407 174.600 -0.080 0.000 1.022 206 S CA 1.245 59.427 58.200 -0.030 0.000 0.983 206 S CB -0.202 62.984 63.200 -0.023 0.000 0.803 206 S HN 0.346 nan 8.310 nan 0.000 0.480 207 Q N 0.842 120.579 119.800 -0.106 0.000 2.163 207 Q HA 0.309 4.654 4.340 0.007 0.000 0.198 207 Q C 2.550 178.301 176.000 -0.415 0.000 0.954 207 Q CA 0.922 56.560 55.803 -0.276 0.000 0.851 207 Q CB -0.394 28.140 28.738 -0.341 0.000 0.928 207 Q HN 0.727 nan 8.270 nan 0.000 0.459 208 A N 1.004 123.709 122.820 -0.192 0.000 2.015 208 A HA -0.141 4.184 4.320 0.007 0.000 0.219 208 A C 2.001 179.532 177.584 -0.088 0.000 1.163 208 A CA 0.824 52.816 52.037 -0.074 0.000 0.646 208 A CB -0.565 18.581 19.000 0.243 0.000 0.806 208 A HN 0.277 nan 8.150 nan 0.000 0.448 209 I N -0.891 119.631 120.570 -0.079 0.000 2.091 209 I HA -0.319 3.855 4.170 0.007 0.000 0.239 209 I C 2.765 178.832 176.117 -0.084 0.000 1.061 209 I CA 2.108 63.373 61.300 -0.059 0.000 1.317 209 I CB -0.277 37.693 38.000 -0.050 0.000 1.031 209 I HN 0.374 nan 8.210 nan 0.000 0.401 210 R N 0.764 121.187 120.500 -0.130 0.000 2.090 210 R HA -0.096 4.248 4.340 0.007 0.000 0.228 210 R C 2.362 178.569 176.300 -0.154 0.000 1.110 210 R CA 1.250 57.275 56.100 -0.127 0.000 0.973 210 R CB -0.193 30.028 30.300 -0.132 0.000 0.869 210 R HN 0.363 nan 8.270 nan 0.000 0.440 211 A N 0.584 123.237 122.820 -0.279 0.000 1.877 211 A HA -0.194 4.131 4.320 0.007 0.000 0.216 211 A C 2.429 179.970 177.584 -0.072 0.000 1.186 211 A CA 1.638 53.493 52.037 -0.304 0.000 0.620 211 A CB -1.019 17.447 19.000 -0.891 0.000 0.822 211 A HN 0.577 nan 8.150 nan 0.000 0.443 212 C N -1.270 118.024 119.300 -0.010 0.000 2.422 212 C HA -0.087 4.377 4.460 0.007 0.000 0.279 212 C C 2.846 177.849 174.990 0.022 0.000 1.305 212 C CA 1.422 60.480 59.018 0.067 0.000 1.757 212 C CB -1.073 26.712 27.740 0.075 0.000 1.962 212 C HN 0.768 nan 8.230 nan 0.000 0.499 213 Q N 0.973 120.767 119.800 -0.009 0.000 2.046 213 Q HA -0.111 4.234 4.340 0.007 0.000 0.200 213 Q C 2.121 178.116 176.000 -0.008 0.000 0.975 213 Q CA 2.014 57.810 55.803 -0.011 0.000 0.836 213 Q CB -0.459 28.265 28.738 -0.024 0.000 0.896 213 Q HN 0.460 nan 8.270 nan 0.000 0.428 214 V N 0.532 120.436 119.914 -0.017 0.000 2.343 214 V HA -0.259 3.866 4.120 0.007 0.000 0.247 214 V C 2.345 178.444 176.094 0.009 0.000 1.051 214 V CA 1.761 64.055 62.300 -0.009 0.000 1.036 214 V CB -0.619 31.191 31.823 -0.021 0.000 0.654 214 V HN 0.363 nan 8.190 nan 0.000 0.451 215 L N 0.313 121.552 121.223 0.027 0.000 2.017 215 L HA -0.086 4.259 4.340 0.007 0.000 0.208 215 L C 2.703 179.586 176.870 0.023 0.000 1.073 215 L CA 1.854 56.717 54.840 0.039 0.000 0.745 215 L CB -1.261 40.845 42.059 0.077 0.000 0.894 215 L HN 0.468 nan 8.230 nan 0.000 0.432 216 G N -0.429 108.382 108.800 0.018 0.000 2.442 216 G HA2 -0.248 3.717 3.960 0.007 0.000 0.219 216 G HA3 -0.248 3.717 3.960 0.007 0.000 0.219 216 G C 1.025 175.931 174.900 0.011 0.000 1.141 216 G CA 0.889 45.995 45.100 0.011 0.000 0.763 216 G HN 0.325 nan 8.290 nan 0.000 0.554 217 D N 0.268 120.674 120.400 0.009 0.000 2.363 217 D HA 0.017 4.662 4.640 0.007 0.000 0.226 217 D C 1.136 177.442 176.300 0.009 0.000 1.020 217 D CA 0.272 54.277 54.000 0.008 0.000 0.892 217 D CB 0.077 40.879 40.800 0.003 0.000 0.900 217 D HN 0.249 nan 8.370 nan 0.000 0.531 218 N N -0.364 118.343 118.700 0.011 0.000 2.282 218 N HA 0.160 4.905 4.740 0.007 0.000 0.240 218 N C 0.858 176.377 175.510 0.015 0.000 1.182 218 N CA 0.163 53.220 53.050 0.011 0.000 0.874 218 N CB 1.671 40.164 38.487 0.009 0.000 1.126 218 N HN 0.106 nan 8.380 nan 0.000 0.516 219 G N 0.928 109.739 108.800 0.019 0.000 2.159 219 G HA2 -0.229 3.735 3.960 0.007 0.000 0.256 219 G HA3 -0.229 3.735 3.960 0.007 0.000 0.256 219 G C 0.068 174.985 174.900 0.029 0.000 0.977 219 G CA -0.362 44.754 45.100 0.026 0.000 0.652 219 G HN 0.229 nan 8.290 nan 0.000 0.531 220 I N 1.741 122.322 120.570 0.018 0.000 2.533 220 I HA 0.176 4.350 4.170 0.007 0.000 0.284 220 I C 1.109 177.224 176.117 -0.003 0.000 1.109 220 I CA -0.431 60.874 61.300 0.009 0.000 1.412 220 I CB 0.887 38.888 38.000 0.002 0.000 1.396 220 I HN -0.020 nan 8.210 nan 0.000 0.543 221 D N 5.378 125.777 120.400 -0.002 0.000 2.149 221 D HA 0.005 4.649 4.640 0.007 0.000 0.201 221 D C 0.404 176.571 176.300 -0.222 0.000 0.972 221 D CA 1.337 55.331 54.000 -0.011 0.000 0.835 221 D CB 0.304 41.184 40.800 0.133 0.000 0.966 221 D HN 0.503 nan 8.370 nan 0.000 0.476 222 L N -2.668 118.388 121.223 -0.278 0.000 2.582 222 L HA 0.502 4.847 4.340 0.007 0.000 0.257 222 L C -1.404 175.311 176.870 -0.258 0.000 0.974 222 L CA -0.902 53.693 54.840 -0.409 0.000 0.851 222 L CB 1.843 43.432 42.059 -0.784 0.000 1.424 222 L HN -0.288 nan 8.230 nan 0.000 0.412 223 I N 1.469 121.910 120.570 -0.215 0.000 2.382 223 I HA 0.435 4.609 4.170 0.007 0.000 0.286 223 I C -0.422 175.597 176.117 -0.162 0.000 1.002 223 I CA -0.334 60.883 61.300 -0.137 0.000 1.135 223 I CB 1.819 39.792 38.000 -0.045 0.000 1.288 223 I HN 0.802 nan 8.210 nan 0.000 0.448 224 E N 6.100 126.195 120.200 -0.174 0.000 2.200 224 E HA 0.121 4.475 4.350 0.007 0.000 0.283 224 E C -0.158 176.366 176.600 -0.126 0.000 1.015 224 E CA -0.608 55.696 56.400 -0.161 0.000 0.819 224 E CB 0.831 30.429 29.700 -0.170 0.000 1.081 224 E HN 0.481 nan 8.360 nan 0.000 0.397 225 Q N 3.948 123.692 119.800 -0.094 0.000 2.426 225 Q HA -0.172 4.173 4.340 0.007 0.000 0.359 225 Q C -1.944 173.995 176.000 -0.102 0.000 1.381 225 Q CA 0.656 56.413 55.803 -0.077 0.000 1.060 225 Q CB -0.239 28.458 28.738 -0.068 0.000 1.253 225 Q HN 0.519 nan 8.270 nan 0.000 0.363 226 P HA -0.112 nan 4.420 nan 0.000 0.217 226 P C 0.735 178.040 177.300 0.008 0.000 1.150 226 P CA 1.757 64.814 63.100 -0.072 0.000 0.832 226 P CB -0.114 31.661 31.700 0.125 0.000 0.787 227 I N -4.614 115.980 120.570 0.041 0.000 3.170 227 I HA 0.575 4.749 4.170 0.007 0.000 0.312 227 I C 0.100 176.214 176.117 -0.004 0.000 1.085 227 I CA -1.448 59.885 61.300 0.055 0.000 0.999 227 I CB 1.891 39.944 38.000 0.088 0.000 1.233 227 I HN -0.300 nan 8.210 nan 0.000 0.467 228 S N 0.848 116.543 115.700 -0.008 0.000 2.572 228 S HA 0.162 4.636 4.470 0.007 0.000 0.279 228 S C 1.310 175.895 174.600 -0.024 0.000 1.341 228 S CA -0.320 57.858 58.200 -0.037 0.000 1.043 228 S CB 0.641 63.818 63.200 -0.039 0.000 0.887 228 S HN 0.843 nan 8.310 nan 0.000 0.516 229 R N 3.801 124.281 120.500 -0.034 0.000 2.241 229 R HA -0.074 4.271 4.340 0.007 0.000 0.224 229 R C 1.866 178.160 176.300 -0.009 0.000 1.101 229 R CA 1.870 57.955 56.100 -0.024 0.000 0.995 229 R CB -0.968 29.313 30.300 -0.031 0.000 0.870 229 R HN 0.849 nan 8.270 nan 0.000 0.463 230 I N -1.047 119.518 120.570 -0.008 0.000 2.614 230 I HA -0.027 4.148 4.170 0.007 0.000 0.258 230 I C 0.510 176.630 176.117 0.004 0.000 1.189 230 I CA 0.668 61.969 61.300 0.001 0.000 1.462 230 I CB -0.342 37.658 38.000 -0.000 0.000 1.092 230 I HN -0.012 nan 8.210 nan 0.000 0.442 231 N N 1.975 120.677 118.700 0.004 0.000 2.918 231 N HA 0.086 4.831 4.740 0.007 0.000 0.247 231 N C 0.864 176.380 175.510 0.010 0.000 1.117 231 N CA -0.198 52.858 53.050 0.010 0.000 1.005 231 N CB 0.525 39.022 38.487 0.016 0.000 1.297 231 N HN 0.192 nan 8.380 nan 0.000 0.513 232 R N 2.488 122.993 120.500 0.009 0.000 2.066 232 R HA 0.082 4.427 4.340 0.007 0.000 0.232 232 R C 1.838 178.144 176.300 0.011 0.000 1.131 232 R CA 1.987 58.093 56.100 0.009 0.000 0.955 232 R CB -0.925 29.381 30.300 0.010 0.000 0.851 232 R HN 0.523 nan 8.270 nan 0.000 0.432 233 G N -0.901 107.906 108.800 0.011 0.000 2.442 233 G HA2 -0.216 3.748 3.960 0.007 0.000 0.219 233 G HA3 -0.216 3.748 3.960 0.007 0.000 0.219 233 G C 1.540 176.448 174.900 0.013 0.000 1.141 233 G CA 0.775 45.882 45.100 0.011 0.000 0.763 233 G HN 0.531 nan 8.290 nan 0.000 0.554 234 G N 0.114 108.924 108.800 0.016 0.000 2.422 234 G HA2 -0.151 3.814 3.960 0.007 0.000 0.218 234 G HA3 -0.151 3.814 3.960 0.007 0.000 0.218 234 G C 1.796 176.710 174.900 0.024 0.000 1.146 234 G CA 1.034 46.147 45.100 0.021 0.000 0.769 234 G HN 0.521 nan 8.290 nan 0.000 0.547 235 Q N -0.219 119.594 119.800 0.021 0.000 2.079 235 Q HA -0.038 4.307 4.340 0.007 0.000 0.200 235 Q C 2.823 178.834 176.000 0.020 0.000 0.974 235 Q CA 1.258 57.074 55.803 0.022 0.000 0.840 235 Q CB -0.205 28.544 28.738 0.019 0.000 0.898 235 Q HN 0.382 nan 8.270 nan 0.000 0.430 236 V N 0.966 120.890 119.914 0.016 0.000 2.343 236 V HA -0.271 3.853 4.120 0.007 0.000 0.247 236 V C 2.127 178.227 176.094 0.010 0.000 1.051 236 V CA 1.867 64.174 62.300 0.012 0.000 1.036 236 V CB -0.475 31.353 31.823 0.009 0.000 0.654 236 V HN 0.282 nan 8.190 nan 0.000 0.451 237 R N -0.339 120.168 120.500 0.011 0.000 2.075 237 R HA -0.017 4.327 4.340 0.007 0.000 0.232 237 R C 2.292 178.599 176.300 0.011 0.000 1.126 237 R CA 1.239 57.345 56.100 0.010 0.000 0.963 237 R CB -0.387 29.919 30.300 0.010 0.000 0.858 237 R HN 0.393 nan 8.270 nan 0.000 0.435 238 L N 0.672 121.905 121.223 0.017 0.000 2.141 238 L HA -0.158 4.186 4.340 0.007 0.000 0.209 238 L C 2.073 178.951 176.870 0.013 0.000 1.094 238 L CA 1.022 55.874 54.840 0.021 0.000 0.763 238 L CB -0.419 41.661 42.059 0.035 0.000 0.908 238 L HN 0.234 nan 8.230 nan 0.000 0.437 239 N N -0.059 118.647 118.700 0.010 0.000 2.309 239 N HA -0.198 4.547 4.740 0.007 0.000 0.182 239 N C 1.822 177.332 175.510 0.001 0.000 1.018 239 N CA 1.194 54.247 53.050 0.004 0.000 0.876 239 N CB 0.149 38.640 38.487 0.007 0.000 0.972 239 N HN 0.361 nan 8.380 nan 0.000 0.434 240 Q N -1.060 118.742 119.800 0.003 0.000 2.339 240 Q HA 0.074 4.418 4.340 0.007 0.000 0.205 240 Q C 1.689 177.690 176.000 0.002 0.000 0.925 240 Q CA 0.588 56.392 55.803 0.001 0.000 0.898 240 Q CB 0.296 29.034 28.738 0.001 0.000 1.013 240 Q HN 0.490 nan 8.270 nan 0.000 0.504 241 R N -0.556 119.946 120.500 0.003 0.000 2.279 241 R HA 0.200 4.545 4.340 0.007 0.000 0.195 241 R C 0.162 176.464 176.300 0.003 0.000 0.905 241 R CA 0.134 56.235 56.100 0.002 0.000 1.044 241 R CB 0.108 30.409 30.300 0.002 0.000 1.056 241 R HN -0.178 nan 8.270 nan 0.000 0.535 242 T N 4.378 118.935 114.554 0.005 0.000 2.888 242 T HA 0.105 4.459 4.350 0.007 0.000 0.301 242 T C -1.702 172.998 174.700 0.001 0.000 1.001 242 T CA -1.169 60.934 62.100 0.005 0.000 1.147 242 T CB 1.602 70.475 68.868 0.008 0.000 0.931 242 T HN 0.153 nan 8.240 nan 0.000 0.541 243 P HA 0.077 nan 4.420 nan 0.000 0.223 243 P C 0.089 177.389 177.300 0.000 0.000 1.151 243 P CA 0.398 63.499 63.100 0.003 0.000 0.787 243 P CB 0.308 32.011 31.700 0.005 0.000 0.788 244 A N 0.579 123.393 122.820 -0.011 0.000 2.337 244 A HA 0.638 4.963 4.320 0.007 0.000 0.329 244 A C -2.716 174.828 177.584 -0.067 0.000 1.146 244 A CA -2.205 49.810 52.037 -0.036 0.000 0.800 244 A CB 0.321 19.294 19.000 -0.045 0.000 1.220 244 A HN -0.106 nan 8.150 nan 0.000 0.472 245 P HA 0.125 nan 4.420 nan 0.000 0.266 245 P C -0.633 176.558 177.300 -0.182 0.000 1.195 245 P CA 0.171 63.185 63.100 -0.144 0.000 0.768 245 P CB 0.296 31.865 31.700 -0.218 0.000 0.838 246 I N 3.819 124.317 120.570 -0.121 0.000 2.331 246 I HA 0.368 4.542 4.170 0.007 0.000 0.292 246 I C 0.347 176.400 176.117 -0.106 0.000 0.998 246 I CA -0.465 60.776 61.300 -0.098 0.000 1.267 246 I CB 0.709 38.689 38.000 -0.034 0.000 1.386 246 I HN 0.405 nan 8.210 nan 0.000 0.476 247 M N 5.794 125.313 119.600 -0.134 0.000 2.268 247 M HA 0.670 5.154 4.480 0.007 0.000 0.344 247 M C -0.552 175.730 176.300 -0.030 0.000 1.106 247 M CA -0.460 54.780 55.300 -0.099 0.000 1.010 247 M CB 1.583 34.048 32.600 -0.225 0.000 1.649 247 M HN 0.674 nan 8.290 nan 0.000 0.443 248 A N 3.398 126.251 122.820 0.055 0.000 2.301 248 A HA 0.429 4.753 4.320 0.007 0.000 0.298 248 A C -0.410 177.149 177.584 -0.042 0.000 1.185 248 A CA -0.424 51.608 52.037 -0.007 0.000 0.830 248 A CB 0.596 19.568 19.000 -0.048 0.000 1.112 248 A HN 0.963 nan 8.150 nan 0.000 0.508 249 D N 0.943 121.310 120.400 -0.054 0.000 3.106 249 D HA 0.014 4.658 4.640 0.007 0.000 0.216 249 D C 1.214 177.480 176.300 -0.055 0.000 1.540 249 D CA 0.414 54.394 54.000 -0.034 0.000 1.389 249 D CB -0.204 40.598 40.800 0.003 0.000 1.080 249 D HN 0.388 nan 8.370 nan 0.000 0.270 250 E N 0.250 120.422 120.200 -0.047 0.000 2.265 250 E HA 0.011 4.366 4.350 0.007 0.000 0.196 250 E C 1.887 178.444 176.600 -0.072 0.000 0.996 250 E CA 0.709 57.075 56.400 -0.056 0.000 0.832 250 E CB -0.091 29.571 29.700 -0.063 0.000 0.756 250 E HN 0.094 nan 8.360 nan 0.000 0.491 251 S N -0.095 115.555 115.700 -0.083 0.000 2.474 251 S HA 0.023 4.498 4.470 0.007 0.000 0.235 251 S C 0.690 175.221 174.600 -0.115 0.000 0.997 251 S CA 0.413 58.562 58.200 -0.086 0.000 0.949 251 S CB -0.016 63.132 63.200 -0.087 0.000 0.766 251 S HN 0.187 nan 8.310 nan 0.000 0.517 252 I N 1.813 122.296 120.570 -0.146 0.000 2.306 252 I HA 0.212 4.387 4.170 0.007 0.000 0.288 252 I C 0.519 176.588 176.117 -0.081 0.000 1.036 252 I CA 0.036 61.241 61.300 -0.159 0.000 1.221 252 I CB 1.024 38.874 38.000 -0.249 0.000 1.385 252 I HN 0.095 nan 8.210 nan 0.000 0.472 253 E N 4.041 124.219 120.200 -0.037 0.000 2.583 253 E HA 0.147 4.501 4.350 0.007 0.000 0.213 253 E C -0.264 176.358 176.600 0.036 0.000 0.989 253 E CA -0.103 56.302 56.400 0.009 0.000 0.991 253 E CB 0.824 30.552 29.700 0.047 0.000 1.040 253 E HN 0.719 nan 8.360 nan 0.000 0.481 254 S N -2.032 113.675 115.700 0.012 0.000 2.627 254 S HA 0.134 4.609 4.470 0.007 0.000 0.268 254 S C 0.574 175.186 174.600 0.019 0.000 1.130 254 S CA -0.764 57.452 58.200 0.027 0.000 0.819 254 S CB 1.138 64.367 63.200 0.049 0.000 1.100 254 S HN -0.150 nan 8.310 nan 0.000 0.465 255 V N 1.317 121.253 119.914 0.037 0.000 2.490 255 V HA -0.099 4.025 4.120 0.007 0.000 0.250 255 V C 2.380 178.531 176.094 0.095 0.000 1.061 255 V CA 2.423 64.759 62.300 0.060 0.000 1.064 255 V CB -1.221 30.639 31.823 0.062 0.000 0.670 255 V HN 0.910 nan 8.190 nan 0.000 0.461 256 E N -0.003 120.249 120.200 0.087 0.000 2.204 256 E HA -0.162 4.192 4.350 0.007 0.000 0.194 256 E C 1.871 178.558 176.600 0.146 0.000 0.989 256 E CA 1.027 57.504 56.400 0.128 0.000 0.824 256 E CB -0.264 29.486 29.700 0.083 0.000 0.756 256 E HN 0.542 nan 8.360 nan 0.000 0.477 257 D N 0.140 120.581 120.400 0.070 0.000 2.144 257 D HA -0.087 4.557 4.640 0.007 0.000 0.200 257 D C 1.847 178.136 176.300 -0.018 0.000 0.978 257 D CA 1.331 55.343 54.000 0.021 0.000 0.833 257 D CB -0.268 40.515 40.800 -0.029 0.000 0.961 257 D HN 0.204 nan 8.370 nan 0.000 0.470 258 A N 0.364 123.166 122.820 -0.030 0.000 1.902 258 A HA -0.179 4.146 4.320 0.007 0.000 0.217 258 A C 2.125 179.815 177.584 0.177 0.000 1.181 258 A CA 1.082 53.085 52.037 -0.057 0.000 0.623 258 A CB -1.026 17.997 19.000 0.038 0.000 0.818 258 A HN 0.273 nan 8.150 nan 0.000 0.443 259 F N 0.836 120.852 119.950 0.109 0.000 2.095 259 F HA -0.163 4.369 4.527 0.008 0.000 0.298 259 F C 2.698 178.561 175.800 0.105 0.000 1.104 259 F CA 1.887 59.956 58.000 0.115 0.000 1.232 259 F CB -0.607 38.436 39.000 0.072 0.000 0.987 259 F HN 0.225 nan 8.300 nan 0.000 0.475 260 S N 0.488 116.202 115.700 0.023 0.000 2.359 260 S HA -0.218 4.256 4.470 0.007 0.000 0.223 260 S C 2.162 176.710 174.600 -0.088 0.000 1.039 260 S CA 1.873 60.052 58.200 -0.036 0.000 1.042 260 S CB -0.677 62.568 63.200 0.074 0.000 0.915 260 S HN 0.455 nan 8.310 nan 0.000 0.439 261 L N 0.926 122.142 121.223 -0.012 0.000 2.042 261 L HA -0.115 4.229 4.340 0.007 0.000 0.210 261 L C 2.888 179.825 176.870 0.112 0.000 1.076 261 L CA 1.314 56.193 54.840 0.064 0.000 0.749 261 L CB -0.671 41.431 42.059 0.072 0.000 0.893 261 L HN 0.413 nan 8.230 nan 0.000 0.432 262 A N -0.052 122.838 122.820 0.117 0.000 1.873 262 A HA -0.126 4.198 4.320 0.007 0.000 0.215 262 A C 2.543 180.022 177.584 -0.176 0.000 1.186 262 A CA 1.589 53.610 52.037 -0.028 0.000 0.616 262 A CB -0.746 18.212 19.000 -0.069 0.000 0.823 262 A HN 0.381 nan 8.150 nan 0.000 0.442 263 A N -0.227 122.375 122.820 -0.363 0.000 1.940 263 A HA -0.181 4.143 4.320 0.007 0.000 0.219 263 A C 1.685 179.185 177.584 -0.140 0.000 1.176 263 A CA 1.999 53.842 52.037 -0.323 0.000 0.631 263 A CB -0.492 18.220 19.000 -0.479 0.000 0.814 263 A HN 0.437 nan 8.150 nan 0.000 0.446 264 D N -1.404 118.937 120.400 -0.099 0.000 2.289 264 D HA 0.225 4.869 4.640 0.007 0.000 0.207 264 D C 1.319 177.605 176.300 -0.024 0.000 0.966 264 D CA 1.199 55.175 54.000 -0.041 0.000 0.868 264 D CB -0.127 40.662 40.800 -0.019 0.000 0.943 264 D HN 0.601 nan 8.370 nan 0.000 0.514 265 G N 0.492 109.278 108.800 -0.024 0.000 2.256 265 G HA2 -0.224 3.740 3.960 0.007 0.000 0.272 265 G HA3 -0.224 3.740 3.960 0.007 0.000 0.272 265 G C 0.942 175.849 174.900 0.012 0.000 1.076 265 G CA 0.451 45.543 45.100 -0.014 0.000 0.882 265 G HN 0.446 nan 8.290 nan 0.000 0.497 266 A N -1.323 121.522 122.820 0.042 0.000 2.208 266 A HA 0.794 5.118 4.320 0.007 0.000 0.209 266 A C 1.356 178.985 177.584 0.075 0.000 1.161 266 A CA 1.677 53.745 52.037 0.052 0.000 0.782 266 A CB 0.171 19.200 19.000 0.048 0.000 0.816 266 A HN 2.391 nan 8.150 nan 0.000 0.477 267 A N -1.294 121.589 122.820 0.105 0.000 2.594 267 A HA 0.544 4.868 4.320 0.007 0.000 0.296 267 A C 0.411 178.012 177.584 0.028 0.000 1.061 267 A CA 0.313 52.411 52.037 0.102 0.000 0.689 267 A CB 0.060 19.194 19.000 0.223 0.000 1.280 267 A HN 0.774 nan 8.150 nan 0.000 0.406 268 S N 0.025 115.715 115.700 -0.016 0.000 2.540 268 S HA 0.505 4.979 4.470 0.007 0.000 0.218 268 S C 0.228 174.787 174.600 -0.068 0.000 0.977 268 S CA 0.267 58.432 58.200 -0.058 0.000 0.918 268 S CB -0.525 62.659 63.200 -0.026 0.000 0.806 268 S HN 0.593 nan 8.310 nan 0.000 0.496 269 I N 1.236 121.786 120.570 -0.034 0.000 2.656 269 I HA 0.485 4.660 4.170 0.007 0.000 0.292 269 I C -1.503 174.753 176.117 0.232 0.000 1.144 269 I CA -0.852 60.456 61.300 0.013 0.000 1.038 269 I CB 2.128 40.059 38.000 -0.114 0.000 1.244 269 I HN -0.017 nan 8.210 nan 0.000 0.420 270 F N 3.281 123.245 119.950 0.023 0.000 2.482 270 F HA 0.669 5.198 4.527 0.004 0.000 0.331 270 F C 0.518 176.357 175.800 0.064 0.000 1.115 270 F CA -1.499 56.517 58.000 0.026 0.000 0.955 270 F CB 1.986 41.004 39.000 0.030 0.000 1.136 270 F HN 0.424 nan 8.300 nan 0.000 0.452 271 A N 5.099 128.055 122.820 0.226 0.000 2.328 271 A HA 0.668 4.993 4.320 0.007 0.000 0.284 271 A C -0.677 176.988 177.584 0.135 0.000 1.160 271 A CA -0.455 51.720 52.037 0.231 0.000 0.818 271 A CB 0.181 19.303 19.000 0.204 0.000 1.087 271 A HN 0.729 nan 8.150 nan 0.000 0.504 272 L N 2.888 124.164 121.223 0.088 0.000 2.287 272 L HA 0.439 4.784 4.340 0.007 0.000 0.287 272 L C -0.099 176.870 176.870 0.165 0.000 1.022 272 L CA -0.182 54.718 54.840 0.099 0.000 0.814 272 L CB 1.280 43.376 42.059 0.062 0.000 1.217 272 L HN 0.680 nan 8.230 nan 0.000 0.420 273 K N 4.121 124.583 120.400 0.103 0.000 2.507 273 K HA 0.321 4.645 4.320 0.007 0.000 0.252 273 K C 1.019 177.599 176.600 -0.034 0.000 0.943 273 K CA -0.544 55.770 56.287 0.045 0.000 0.808 273 K CB 2.681 35.162 32.500 -0.032 0.000 1.142 273 K HN 0.601 nan 8.250 nan 0.000 0.426 274 I N -0.345 120.188 120.570 -0.062 0.000 2.335 274 I HA -0.225 3.949 4.170 0.007 0.000 0.251 274 I C 1.835 177.824 176.117 -0.214 0.000 1.129 274 I CA 1.600 62.830 61.300 -0.117 0.000 1.402 274 I CB -0.232 37.681 38.000 -0.145 0.000 1.069 274 I HN 0.560 nan 8.210 nan 0.000 0.424 275 A N 1.548 124.154 122.820 -0.357 0.000 1.969 275 A HA -0.094 4.231 4.320 0.007 0.000 0.218 275 A C 2.217 179.306 177.584 -0.825 0.000 1.169 275 A CA 1.290 52.873 52.037 -0.757 0.000 0.635 275 A CB -0.344 17.970 19.000 -1.144 0.000 0.810 275 A HN 0.372 nan 8.150 nan 0.000 0.445 276 K N -0.383 119.748 120.400 -0.449 0.000 2.361 276 K HA 0.071 4.396 4.320 0.007 0.000 0.196 276 K C 0.727 177.270 176.600 -0.096 0.000 1.039 276 K CA 0.987 57.150 56.287 -0.206 0.000 1.001 276 K CB -0.268 32.170 32.500 -0.103 0.000 0.795 276 K HN 0.584 nan 8.250 nan 0.000 0.495 277 N N -0.707 117.932 118.700 -0.102 0.000 2.454 277 N HA 0.041 4.786 4.740 0.007 0.000 0.177 277 N C 0.704 176.196 175.510 -0.030 0.000 1.049 277 N CA 0.850 53.876 53.050 -0.039 0.000 0.887 277 N CB 1.122 39.600 38.487 -0.014 0.000 1.095 277 N HN 0.245 nan 8.380 nan 0.000 0.446 278 G N -0.918 107.844 108.800 -0.063 0.000 2.155 278 G HA2 0.272 4.236 3.960 0.007 0.000 0.130 278 G HA3 0.272 4.236 3.960 0.007 0.000 0.130 278 G C 0.243 175.119 174.900 -0.041 0.000 1.027 278 G CA -0.222 44.856 45.100 -0.036 0.000 0.705 278 G HN 0.701 nan 8.290 nan 0.000 0.496 279 G N -1.378 107.383 108.800 -0.065 0.000 2.355 279 G HA2 0.410 4.374 3.960 0.007 0.000 0.619 279 G HA3 0.410 4.374 3.960 0.007 0.000 0.619 279 G C -1.608 173.258 174.900 -0.056 0.000 1.337 279 G CA 0.185 45.248 45.100 -0.061 0.000 0.993 279 G HN 0.232 nan 8.290 nan 0.000 0.599 280 P HA -0.069 nan 4.420 nan 0.000 0.215 280 P C 1.960 179.248 177.300 -0.021 0.000 1.153 280 P CA 1.554 64.614 63.100 -0.066 0.000 0.853 280 P CB 0.020 31.675 31.700 -0.076 0.000 0.788 281 R N -0.615 119.877 120.500 -0.013 0.000 2.090 281 R HA 0.033 4.378 4.340 0.007 0.000 0.228 281 R C 2.327 178.637 176.300 0.017 0.000 1.110 281 R CA 1.344 57.447 56.100 0.005 0.000 0.973 281 R CB -1.052 29.249 30.300 0.001 0.000 0.869 281 R HN 0.132 nan 8.270 nan 0.000 0.440 282 A N 0.759 123.585 122.820 0.010 0.000 1.902 282 A HA -0.115 4.210 4.320 0.007 0.000 0.217 282 A C 2.291 179.898 177.584 0.038 0.000 1.181 282 A CA 1.240 53.289 52.037 0.019 0.000 0.623 282 A CB -0.645 18.359 19.000 0.006 0.000 0.818 282 A HN 0.174 nan 8.150 nan 0.000 0.443 283 V N 0.120 120.058 119.914 0.041 0.000 2.594 283 V HA -0.189 3.936 4.120 0.007 0.000 0.253 283 V C 2.360 178.524 176.094 0.117 0.000 1.069 283 V CA 1.778 64.130 62.300 0.087 0.000 1.082 283 V CB -0.410 31.484 31.823 0.117 0.000 0.680 283 V HN 0.594 nan 8.190 nan 0.000 0.469 284 L N -0.958 120.321 121.223 0.093 0.000 2.109 284 L HA -0.121 4.224 4.340 0.007 0.000 0.207 284 L C 2.707 179.629 176.870 0.087 0.000 1.086 284 L CA 1.430 56.327 54.840 0.095 0.000 0.760 284 L CB -0.581 41.521 42.059 0.071 0.000 0.910 284 L HN 0.234 nan 8.230 nan 0.000 0.437 285 R N -0.571 119.974 120.500 0.075 0.000 2.081 285 R HA -0.128 4.217 4.340 0.007 0.000 0.235 285 R C 2.304 178.668 176.300 0.107 0.000 1.131 285 R CA 1.880 58.026 56.100 0.077 0.000 0.960 285 R CB -0.476 29.861 30.300 0.062 0.000 0.856 285 R HN 0.268 nan 8.270 nan 0.000 0.436 286 T N 0.611 115.234 114.554 0.115 0.000 2.788 286 T HA -0.113 4.241 4.350 0.007 0.000 0.268 286 T C 1.842 176.657 174.700 0.191 0.000 1.044 286 T CA 1.349 63.543 62.100 0.156 0.000 1.139 286 T CB -0.166 68.779 68.868 0.128 0.000 0.867 286 T HN 0.379 nan 8.240 nan 0.000 0.454 287 A N 1.269 124.182 122.820 0.155 0.000 1.930 287 A HA -0.144 4.181 4.320 0.007 0.000 0.217 287 A C 2.248 179.895 177.584 0.105 0.000 1.175 287 A CA 1.416 53.534 52.037 0.136 0.000 0.627 287 A CB -0.560 18.511 19.000 0.118 0.000 0.815 287 A HN 0.549 nan 8.150 nan 0.000 0.443 288 Q N -0.484 119.375 119.800 0.099 0.000 2.119 288 Q HA -0.076 4.268 4.340 0.007 0.000 0.201 288 Q C 1.985 178.038 176.000 0.089 0.000 0.972 288 Q CA 1.461 57.311 55.803 0.079 0.000 0.847 288 Q CB -0.315 28.466 28.738 0.072 0.000 0.903 288 Q HN 0.735 nan 8.270 nan 0.000 0.433 289 I N 0.630 121.277 120.570 0.128 0.000 2.226 289 I HA -0.282 3.892 4.170 0.007 0.000 0.245 289 I C 2.423 178.600 176.117 0.099 0.000 1.100 289 I CA 0.945 62.340 61.300 0.159 0.000 1.374 289 I CB -0.412 37.735 38.000 0.246 0.000 1.057 289 I HN 0.178 nan 8.210 nan 0.000 0.413 290 A N 0.287 123.158 122.820 0.084 0.000 1.877 290 A HA -0.209 4.116 4.320 0.007 0.000 0.216 290 A C 2.272 179.806 177.584 -0.084 0.000 1.186 290 A CA 1.505 53.485 52.037 -0.095 0.000 0.620 290 A CB -0.484 18.456 19.000 -0.100 0.000 0.822 290 A HN 0.347 nan 8.150 nan 0.000 0.443 291 E N -0.219 119.971 120.200 -0.016 0.000 2.077 291 E HA -0.165 4.190 4.350 0.007 0.000 0.193 291 E C 2.281 178.874 176.600 -0.011 0.000 0.989 291 E CA 1.237 57.629 56.400 -0.014 0.000 0.800 291 E CB -0.409 29.297 29.700 0.010 0.000 0.746 291 E HN 0.578 nan 8.360 nan 0.000 0.452 292 A N 0.739 123.565 122.820 0.011 0.000 2.067 292 A HA 0.026 4.350 4.320 0.007 0.000 0.219 292 A C 2.121 179.706 177.584 0.002 0.000 1.158 292 A CA 1.499 53.548 52.037 0.020 0.000 0.661 292 A CB -0.102 18.930 19.000 0.052 0.000 0.801 292 A HN 0.219 nan 8.150 nan 0.000 0.452 293 A N -2.164 120.638 122.820 -0.030 0.000 2.303 293 A HA 0.455 4.779 4.320 0.007 0.000 0.217 293 A C 1.626 179.162 177.584 -0.080 0.000 1.205 293 A CA 1.035 53.036 52.037 -0.060 0.000 0.875 293 A CB -0.512 18.427 19.000 -0.100 0.000 0.910 293 A HN 1.780 nan 8.150 nan 0.000 0.501 294 G N -0.449 108.306 108.800 -0.075 0.000 2.137 294 G HA2 -0.203 3.761 3.960 0.007 0.000 0.237 294 G HA3 -0.203 3.761 3.960 0.007 0.000 0.237 294 G C 0.036 174.877 174.900 -0.100 0.000 1.002 294 G CA 0.271 45.329 45.100 -0.069 0.000 0.702 294 G HN 0.438 nan 8.290 nan 0.000 0.515 295 I N 1.329 121.796 120.570 -0.171 0.000 2.396 295 I HA 0.483 4.657 4.170 0.007 0.000 0.292 295 I C 1.441 177.467 176.117 -0.152 0.000 0.999 295 I CA -0.177 60.972 61.300 -0.252 0.000 1.310 295 I CB 1.289 38.929 38.000 -0.600 0.000 1.404 295 I HN 0.154 nan 8.210 nan 0.000 0.496 296 G N 5.921 114.692 108.800 -0.048 0.000 2.569 296 G HA2 0.438 4.402 3.960 0.007 0.000 0.249 296 G HA3 0.438 4.402 3.960 0.007 0.000 0.249 296 G C -0.742 174.230 174.900 0.120 0.000 1.216 296 G CA -0.313 44.845 45.100 0.097 0.000 0.845 296 G HN 0.258 nan 8.290 nan 0.000 0.568 297 L N 0.088 121.415 121.223 0.173 0.000 2.341 297 L HA 0.653 4.997 4.340 0.007 0.000 0.267 297 L C -0.839 176.187 176.870 0.258 0.000 1.009 297 L CA -1.422 53.514 54.840 0.161 0.000 0.819 297 L CB 1.880 43.967 42.059 0.045 0.000 1.323 297 L HN 0.596 nan 8.230 nan 0.000 0.425 298 Y N -0.060 120.246 120.300 0.009 0.000 2.479 298 Y HA 0.649 5.203 4.550 0.008 0.000 0.338 298 Y C 0.076 175.846 175.900 -0.216 0.000 1.055 298 Y CA -1.060 57.026 58.100 -0.024 0.000 1.023 298 Y CB 2.145 40.641 38.460 0.059 0.000 1.287 298 Y HN 0.600 nan 8.280 nan 0.000 0.447 299 G N 3.175 111.504 108.800 -0.785 0.000 2.391 299 G HA2 0.471 4.436 3.960 0.007 0.000 0.305 299 G HA3 0.471 4.436 3.960 0.007 0.000 0.305 299 G C 0.059 174.604 174.900 -0.590 0.000 1.072 299 G CA 0.050 44.558 45.100 -0.987 0.000 1.016 299 G HN 0.968 nan 8.290 nan 0.000 0.418 300 G N 0.230 108.909 108.800 -0.202 0.000 2.522 300 G HA2 0.624 4.589 3.960 0.007 0.000 0.304 300 G HA3 0.624 4.589 3.960 0.007 0.000 0.304 300 G C -0.510 174.398 174.900 0.012 0.000 1.210 300 G CA -0.308 44.756 45.100 -0.060 0.000 0.960 300 G HN 0.730 nan 8.290 nan 0.000 0.497 301 T N -0.737 113.791 114.554 -0.044 0.000 2.868 301 T HA 0.437 4.792 4.350 0.007 0.000 0.306 301 T C -0.100 174.544 174.700 -0.093 0.000 1.224 301 T CA -0.658 61.383 62.100 -0.098 0.000 1.012 301 T CB 1.430 70.160 68.868 -0.231 0.000 1.221 301 T HN 0.190 nan 8.240 nan 0.000 0.499 302 M N 3.803 123.351 119.600 -0.088 0.000 2.771 302 M HA 0.399 4.883 4.480 0.007 0.000 0.341 302 M C 0.384 176.636 176.300 -0.079 0.000 1.226 302 M CA 0.047 55.321 55.300 -0.044 0.000 0.955 302 M CB -1.008 31.620 32.600 0.047 0.000 1.318 302 M HN 0.707 nan 8.290 nan 0.000 0.514 303 L N 0.453 121.583 121.223 -0.154 0.000 3.608 303 L HA -0.261 4.084 4.340 0.007 0.000 0.422 303 L C -0.165 176.647 176.870 -0.096 0.000 1.260 303 L CA 0.241 54.981 54.840 -0.166 0.000 0.889 303 L CB -1.725 40.258 42.059 -0.127 0.000 1.821 303 L HN 0.327 nan 8.230 nan 0.000 0.884 304 E N 0.058 120.205 120.200 -0.088 0.000 2.409 304 E HA 0.431 4.786 4.350 0.007 0.000 0.257 304 E C 1.001 177.583 176.600 -0.030 0.000 1.150 304 E CA 0.722 57.094 56.400 -0.047 0.000 0.942 304 E CB 0.515 30.185 29.700 -0.050 0.000 0.979 304 E HN 0.282 nan 8.360 nan 0.000 0.447 305 G N -0.197 108.598 108.800 -0.010 0.000 2.504 305 G HA2 0.051 4.015 3.960 0.007 0.000 0.257 305 G HA3 0.051 4.015 3.960 0.007 0.000 0.257 305 G C 0.707 175.622 174.900 0.024 0.000 1.451 305 G CA -0.245 44.862 45.100 0.011 0.000 1.059 305 G HN 0.443 nan 8.290 nan 0.000 0.550 306 S N -0.686 115.038 115.700 0.039 0.000 2.382 306 S HA -0.108 4.366 4.470 0.007 0.000 0.228 306 S C 2.383 176.994 174.600 0.019 0.000 1.027 306 S CA 0.994 59.220 58.200 0.044 0.000 0.991 306 S CB -0.355 62.877 63.200 0.053 0.000 0.823 306 S HN 0.422 nan 8.310 nan 0.000 0.469 307 I N 1.366 121.941 120.570 0.009 0.000 2.142 307 I HA -0.162 4.013 4.170 0.007 0.000 0.240 307 I C 2.756 178.859 176.117 -0.022 0.000 1.078 307 I CA 1.387 62.684 61.300 -0.005 0.000 1.343 307 I CB -0.958 37.038 38.000 -0.005 0.000 1.046 307 I HN 0.378 nan 8.210 nan 0.000 0.405 308 G N -0.083 108.701 108.800 -0.027 0.000 2.408 308 G HA2 -0.188 3.776 3.960 0.007 0.000 0.217 308 G HA3 -0.188 3.776 3.960 0.007 0.000 0.217 308 G C 1.656 176.514 174.900 -0.070 0.000 1.150 308 G CA 1.238 46.307 45.100 -0.052 0.000 0.776 308 G HN 0.285 nan 8.290 nan 0.000 0.542 309 T N 1.463 115.992 114.554 -0.043 0.000 2.746 309 T HA -0.015 4.339 4.350 0.007 0.000 0.267 309 T C 2.293 176.959 174.700 -0.056 0.000 1.039 309 T CA 0.528 62.603 62.100 -0.041 0.000 1.142 309 T CB -0.111 68.769 68.868 0.019 0.000 0.866 309 T HN -0.008 nan 8.240 nan 0.000 0.444 310 L N 0.975 122.188 121.223 -0.017 0.000 2.093 310 L HA 0.050 4.395 4.340 0.007 0.000 0.208 310 L C 2.951 179.862 176.870 0.069 0.000 1.085 310 L CA 1.607 56.471 54.840 0.039 0.000 0.755 310 L CB -1.614 40.498 42.059 0.088 0.000 0.904 310 L HN 0.252 nan 8.230 nan 0.000 0.435 311 A N -0.765 122.038 122.820 -0.029 0.000 1.933 311 A HA -0.177 4.148 4.320 0.007 0.000 0.218 311 A C 2.553 180.022 177.584 -0.192 0.000 1.175 311 A CA 1.958 53.945 52.037 -0.082 0.000 0.628 311 A CB -0.451 18.489 19.000 -0.101 0.000 0.814 311 A HN 0.444 nan 8.150 nan 0.000 0.444 312 S N -0.053 115.465 115.700 -0.305 0.000 2.345 312 S HA -0.013 4.461 4.470 0.007 0.000 0.220 312 S C 2.386 176.425 174.600 -0.935 0.000 1.031 312 S CA 1.163 58.944 58.200 -0.698 0.000 0.996 312 S CB -0.613 62.231 63.200 -0.594 0.000 0.882 312 S HN 0.820 nan 8.310 nan 0.000 0.445 313 A N 1.576 124.117 122.820 -0.465 0.000 1.892 313 A HA -0.241 4.084 4.320 0.007 0.000 0.218 313 A C 1.796 179.235 177.584 -0.241 0.000 1.188 313 A CA 2.205 54.075 52.037 -0.278 0.000 0.631 313 A CB -1.188 17.708 19.000 -0.174 0.000 0.822 313 A HN 0.586 nan 8.150 nan 0.000 0.447 314 H N -0.627 118.330 119.070 -0.189 0.000 2.387 314 H HA 0.001 4.562 4.556 0.007 0.000 0.299 314 H C 2.394 177.659 175.328 -0.106 0.000 1.099 314 H CA 1.781 57.760 56.048 -0.117 0.000 1.315 314 H CB -0.113 29.588 29.762 -0.101 0.000 1.380 314 H HN 0.549 nan 8.280 nan 0.000 0.513 315 A N 0.224 122.988 122.820 -0.092 0.000 1.897 315 A HA -0.102 4.223 4.320 0.007 0.000 0.215 315 A C 1.630 179.273 177.584 0.099 0.000 1.181 315 A CA 1.094 53.102 52.037 -0.048 0.000 0.620 315 A CB -0.561 18.357 19.000 -0.138 0.000 0.821 315 A HN 0.298 nan 8.150 nan 0.000 0.443 316 F N 0.381 120.322 119.950 -0.015 0.000 2.333 316 F HA -0.025 4.507 4.527 0.008 0.000 0.300 316 F C 1.905 177.683 175.800 -0.036 0.000 1.083 316 F CA 0.090 58.073 58.000 -0.028 0.000 1.395 316 F CB -1.031 37.941 39.000 -0.048 0.000 1.056 316 F HN 0.104 nan 8.300 nan 0.000 0.529 317 L N -0.169 121.121 121.223 0.112 0.000 2.362 317 L HA -0.141 4.203 4.340 0.007 0.000 0.219 317 L C 2.284 179.178 176.870 0.039 0.000 1.134 317 L CA 1.601 56.461 54.840 0.034 0.000 0.807 317 L CB -1.003 41.030 42.059 -0.043 0.000 0.927 317 L HN 0.253 nan 8.230 nan 0.000 0.447 318 T N -3.255 111.336 114.554 0.062 0.000 3.100 318 T HA 0.092 4.446 4.350 0.007 0.000 0.253 318 T C 0.678 175.410 174.700 0.052 0.000 1.118 318 T CA -0.254 61.876 62.100 0.051 0.000 1.058 318 T CB -0.026 68.875 68.868 0.054 0.000 0.953 318 T HN -0.125 nan 8.240 nan 0.000 0.515 319 L N 2.557 123.820 121.223 0.067 0.000 2.416 319 L HA 0.433 4.777 4.340 0.007 0.000 0.272 319 L C 1.744 178.627 176.870 0.021 0.000 1.161 319 L CA -0.218 54.651 54.840 0.049 0.000 0.845 319 L CB 0.674 42.764 42.059 0.052 0.000 1.119 319 L HN 0.177 nan 8.230 nan 0.000 0.464 320 R N 2.020 122.527 120.500 0.013 0.000 2.091 320 R HA -0.104 4.241 4.340 0.007 0.000 0.238 320 R C 0.255 176.547 176.300 -0.014 0.000 1.136 320 R CA 1.367 57.467 56.100 -0.001 0.000 0.959 320 R CB 0.285 30.584 30.300 -0.002 0.000 0.856 320 R HN 0.763 nan 8.270 nan 0.000 0.437 321 Q N -0.503 119.285 119.800 -0.019 0.000 2.352 321 Q HA 0.279 4.624 4.340 0.007 0.000 0.270 321 Q C -1.998 173.976 176.000 -0.044 0.000 1.006 321 Q CA -0.529 55.250 55.803 -0.039 0.000 0.880 321 Q CB 1.808 30.516 28.738 -0.050 0.000 1.392 321 Q HN 0.225 nan 8.270 nan 0.000 0.401 322 L N 3.980 125.167 121.223 -0.059 0.000 2.445 322 L HA 0.312 4.656 4.340 0.007 0.000 0.252 322 L C 0.868 177.693 176.870 -0.075 0.000 1.105 322 L CA -0.235 54.572 54.840 -0.054 0.000 0.943 322 L CB 1.276 43.283 42.059 -0.087 0.000 1.277 322 L HN 0.840 nan 8.230 nan 0.000 0.465 323 T N -0.213 114.265 114.554 -0.127 0.000 2.721 323 T HA -0.212 4.142 4.350 0.007 0.000 0.268 323 T C 0.774 175.129 174.700 -0.575 0.000 1.038 323 T CA 2.036 63.900 62.100 -0.393 0.000 1.145 323 T CB -0.175 68.385 68.868 -0.514 0.000 0.858 323 T HN 0.554 nan 8.240 nan 0.000 0.459 324 W N 1.156 122.491 121.300 0.058 0.000 3.102 324 W HA 0.512 5.177 4.660 0.007 0.000 0.401 324 W C 1.391 178.053 176.519 0.238 0.000 1.070 324 W CA -0.165 57.251 57.345 0.118 0.000 1.921 324 W CB -0.304 29.201 29.460 0.075 0.000 1.118 324 W HN 0.512 nan 8.180 nan 0.000 0.647 325 G N 1.293 110.219 108.800 0.210 0.000 2.569 325 G HA2 -0.138 3.827 3.960 0.007 0.000 0.259 325 G HA3 -0.138 3.827 3.960 0.007 0.000 0.259 325 G C 0.084 174.973 174.900 -0.019 0.000 1.263 325 G CA 0.355 45.526 45.100 0.118 0.000 0.928 325 G HN 0.440 nan 8.290 nan 0.000 0.572 326 T N -2.838 111.661 114.554 -0.093 0.000 2.812 326 T HA 0.723 5.077 4.350 0.007 0.000 0.294 326 T C -0.003 174.599 174.700 -0.163 0.000 1.159 326 T CA 0.443 62.326 62.100 -0.361 0.000 1.008 326 T CB 2.067 70.855 68.868 -0.133 0.000 1.289 326 T HN 1.544 nan 8.240 nan 0.000 0.514 327 E N 1.140 121.221 120.200 -0.198 0.000 3.385 327 E HA 0.303 4.657 4.350 0.007 0.000 0.206 327 E C -0.265 176.324 176.600 -0.019 0.000 0.997 327 E CA -0.540 55.936 56.400 0.127 0.000 1.278 327 E CB -0.103 29.724 29.700 0.212 0.000 1.165 327 E HN 0.516 nan 8.360 nan 0.000 0.452 328 L N 2.272 123.544 121.223 0.081 0.000 2.533 328 L HA 0.223 4.567 4.340 0.007 0.000 0.239 328 L C 0.147 177.159 176.870 0.238 0.000 1.376 328 L CA -0.356 54.520 54.840 0.059 0.000 1.240 328 L CB -0.794 41.339 42.059 0.124 0.000 1.487 328 L HN 0.418 nan 8.230 nan 0.000 0.419 329 F N -2.482 117.607 119.950 0.231 0.000 2.695 329 F HA 0.398 4.929 4.527 0.007 0.000 0.303 329 F C 1.804 177.698 175.800 0.156 0.000 1.091 329 F CA -0.396 57.745 58.000 0.234 0.000 1.300 329 F CB -0.809 38.372 39.000 0.302 0.000 1.071 329 F HN 0.126 nan 8.300 nan 0.000 0.578 330 G N 2.357 111.044 108.800 -0.188 0.000 2.624 330 G HA2 -0.289 3.676 3.960 0.007 0.000 0.221 330 G HA3 -0.289 3.676 3.960 0.007 0.000 0.221 330 G C -0.593 174.367 174.900 0.099 0.000 1.169 330 G CA 1.383 46.433 45.100 -0.083 0.000 0.771 330 G HN 0.314 nan 8.290 nan 0.000 0.598 331 P HA -0.029 nan 4.420 nan 0.000 0.219 331 P C 1.859 179.253 177.300 0.155 0.000 1.146 331 P CA 0.652 63.850 63.100 0.164 0.000 0.808 331 P CB -0.139 31.718 31.700 0.262 0.000 0.779 332 L N -2.215 119.109 121.223 0.167 0.000 2.456 332 L HA -0.104 4.241 4.340 0.007 0.000 0.224 332 L C 1.568 178.589 176.870 0.251 0.000 1.148 332 L CA 0.575 55.514 54.840 0.163 0.000 0.825 332 L CB -0.539 41.616 42.059 0.160 0.000 0.937 332 L HN 0.007 nan 8.230 nan 0.000 0.450 333 L N -0.746 120.621 121.223 0.240 0.000 2.529 333 L HA 0.153 4.498 4.340 0.007 0.000 0.223 333 L C 0.655 177.583 176.870 0.098 0.000 1.113 333 L CA 0.757 55.708 54.840 0.184 0.000 0.861 333 L CB -0.252 41.898 42.059 0.151 0.000 1.012 333 L HN 0.080 nan 8.230 nan 0.000 0.461 334 L N -0.863 120.404 121.223 0.073 0.000 2.312 334 L HA 0.252 4.596 4.340 0.007 0.000 0.281 334 L C 1.605 178.485 176.870 0.017 0.000 1.070 334 L CA -0.096 54.754 54.840 0.016 0.000 0.805 334 L CB 1.291 43.343 42.059 -0.011 0.000 1.174 334 L HN 0.107 nan 8.230 nan 0.000 0.434 335 T N -2.268 112.279 114.554 -0.012 0.000 3.035 335 T HA 0.153 4.508 4.350 0.007 0.000 0.259 335 T C 0.565 175.257 174.700 -0.013 0.000 1.078 335 T CA 0.206 62.308 62.100 0.003 0.000 1.132 335 T CB 0.258 69.132 68.868 0.010 0.000 0.900 335 T HN 0.444 nan 8.240 nan 0.000 0.480 336 E N 0.899 121.044 120.200 -0.091 0.000 2.288 336 E HA 0.692 5.046 4.350 0.007 0.000 0.268 336 E C -1.133 175.373 176.600 -0.156 0.000 0.885 336 E CA -0.495 55.831 56.400 -0.123 0.000 0.767 336 E CB 2.704 32.209 29.700 -0.324 0.000 1.220 336 E HN 0.386 nan 8.360 nan 0.000 0.427 337 E N 0.721 120.891 120.200 -0.049 0.000 2.359 337 E HA 0.370 4.724 4.350 0.007 0.000 0.266 337 E C -0.181 176.445 176.600 0.043 0.000 0.920 337 E CA -0.532 55.856 56.400 -0.020 0.000 0.788 337 E CB 1.102 30.816 29.700 0.025 0.000 1.279 337 E HN 0.442 nan 8.360 nan 0.000 0.438 338 I N 0.441 121.041 120.570 0.049 0.000 3.941 338 I HA 0.314 4.489 4.170 0.007 0.000 0.335 338 I C -0.275 175.882 176.117 0.068 0.000 1.402 338 I CA -0.452 60.903 61.300 0.092 0.000 1.112 338 I CB 0.311 38.371 38.000 0.100 0.000 1.043 338 I HN 0.177 nan 8.210 nan 0.000 0.395 339 V N -2.315 117.631 119.914 0.054 0.000 2.919 339 V HA 0.568 4.693 4.120 0.007 0.000 0.316 339 V C 0.529 176.651 176.094 0.046 0.000 1.077 339 V CA -0.510 61.816 62.300 0.044 0.000 0.977 339 V CB 1.432 33.276 31.823 0.035 0.000 1.039 339 V HN 0.134 nan 8.190 nan 0.000 0.441 340 N N 0.041 118.763 118.700 0.038 0.000 2.376 340 N HA 0.047 4.792 4.740 0.007 0.000 0.177 340 N C -0.411 175.120 175.510 0.035 0.000 1.024 340 N CA 0.589 53.660 53.050 0.036 0.000 0.893 340 N CB 0.109 38.613 38.487 0.028 0.000 0.980 340 N HN 0.807 nan 8.380 nan 0.000 0.439 341 E N 1.472 121.691 120.200 0.033 0.000 2.081 341 E HA 0.214 4.569 4.350 0.007 0.000 0.281 341 E C -2.349 174.275 176.600 0.041 0.000 0.986 341 E CA -1.925 54.494 56.400 0.031 0.000 0.796 341 E CB 0.956 30.670 29.700 0.025 0.000 1.085 341 E HN 0.172 nan 8.360 nan 0.000 0.398 342 P HA 0.246 nan 4.420 nan 0.000 0.279 342 P C -2.383 174.956 177.300 0.066 0.000 1.239 342 P CA -1.536 61.606 63.100 0.069 0.000 0.789 342 P CB 0.412 32.155 31.700 0.071 0.000 0.933 343 P HA 0.100 nan 4.420 nan 0.000 0.266 343 P C -0.433 176.859 177.300 -0.014 0.000 1.195 343 P CA 0.275 63.382 63.100 0.012 0.000 0.768 343 P CB 0.249 32.004 31.700 0.091 0.000 0.838 344 Q N 1.941 121.664 119.800 -0.128 0.000 2.566 344 Q HA 0.235 4.579 4.340 0.007 0.000 0.221 344 Q C -0.936 175.017 176.000 -0.078 0.000 1.195 344 Q CA -0.183 55.587 55.803 -0.054 0.000 0.967 344 Q CB 0.036 28.762 28.738 -0.020 0.000 1.337 344 Q HN 0.466 nan 8.270 nan 0.000 0.553 345 Y N 1.787 122.135 120.300 0.080 0.000 2.326 345 Y HA 0.447 5.002 4.550 0.007 0.000 0.337 345 Y C 0.352 176.264 175.900 0.019 0.000 1.023 345 Y CA -0.456 57.679 58.100 0.058 0.000 1.143 345 Y CB 1.083 39.539 38.460 -0.007 0.000 1.183 345 Y HN 0.382 nan 8.280 nan 0.000 0.485 346 R N 2.452 123.067 120.500 0.191 0.000 2.633 346 R HA 0.156 4.500 4.340 0.007 0.000 0.255 346 R C -1.782 174.559 176.300 0.068 0.000 1.106 346 R CA -0.534 55.594 56.100 0.047 0.000 0.959 346 R CB 1.258 31.523 30.300 -0.059 0.000 1.259 346 R HN 0.763 nan 8.270 nan 0.000 0.453 347 D N 4.803 125.088 120.400 -0.192 0.000 2.697 347 D HA -0.208 4.437 4.640 0.007 0.000 0.238 347 D C -0.205 175.965 176.300 -0.216 0.000 1.152 347 D CA 1.794 55.590 54.000 -0.340 0.000 0.666 347 D CB -0.900 39.859 40.800 -0.069 0.000 1.037 347 D HN 0.630 nan 8.370 nan 0.000 0.423 348 F N -3.036 116.893 119.950 -0.035 0.000 2.825 348 F HA -0.343 4.188 4.527 0.008 0.000 0.358 348 F C 1.172 176.960 175.800 -0.021 0.000 0.639 348 F CA 1.301 59.267 58.000 -0.057 0.000 1.153 348 F CB -1.801 37.181 39.000 -0.029 0.000 1.610 348 F HN 0.289 nan 8.300 nan 0.000 0.305 349 Q N -0.397 119.458 119.800 0.091 0.000 2.528 349 Q HA 0.775 5.120 4.340 0.007 0.000 0.289 349 Q C -1.173 174.737 176.000 -0.150 0.000 1.091 349 Q CA -1.458 54.315 55.803 -0.050 0.000 0.797 349 Q CB 2.703 31.297 28.738 -0.240 0.000 1.466 349 Q HN 0.128 nan 8.270 nan 0.000 0.436 350 L N 1.104 122.152 121.223 -0.291 0.000 2.313 350 L HA 0.370 4.714 4.340 0.007 0.000 0.283 350 L C -1.291 175.287 176.870 -0.487 0.000 1.013 350 L CA -0.143 54.446 54.840 -0.418 0.000 0.816 350 L CB 0.973 42.826 42.059 -0.343 0.000 1.236 350 L HN 0.529 nan 8.230 nan 0.000 0.419 351 H N 6.392 125.333 119.070 -0.215 0.000 2.467 351 H HA 0.453 5.013 4.556 0.008 0.000 0.326 351 H C -0.686 174.551 175.328 -0.153 0.000 1.094 351 H CA -0.668 55.294 56.048 -0.143 0.000 1.253 351 H CB 1.812 31.508 29.762 -0.110 0.000 1.439 351 H HN 0.416 nan 8.280 nan 0.000 0.479 352 I N 5.753 126.281 120.570 -0.069 0.000 2.378 352 I HA 0.200 4.375 4.170 0.007 0.000 0.291 352 I C -2.003 174.077 176.117 -0.062 0.000 0.992 352 I CA -2.442 58.787 61.300 -0.119 0.000 1.154 352 I CB 1.323 39.161 38.000 -0.271 0.000 1.315 352 I HN 0.329 nan 8.210 nan 0.000 0.448 353 P HA 0.318 nan 4.420 nan 0.000 0.274 353 P C -0.311 177.009 177.300 0.032 0.000 1.246 353 P CA -0.573 62.533 63.100 0.010 0.000 0.795 353 P CB 1.024 32.738 31.700 0.022 0.000 1.006 354 R N -0.116 120.403 120.500 0.031 0.000 2.893 354 R HA 0.198 4.543 4.340 0.007 0.000 0.317 354 R C 0.519 176.846 176.300 0.045 0.000 1.239 354 R CA -0.138 55.988 56.100 0.043 0.000 1.128 354 R CB -0.378 29.936 30.300 0.024 0.000 1.377 354 R HN 0.573 nan 8.270 nan 0.000 0.583 355 T N -2.203 112.384 114.554 0.054 0.000 2.902 355 T HA 0.405 4.760 4.350 0.007 0.000 0.280 355 T C -2.410 172.305 174.700 0.026 0.000 0.992 355 T CA -2.434 59.687 62.100 0.033 0.000 1.015 355 T CB 1.701 70.585 68.868 0.027 0.000 1.044 355 T HN -0.171 nan 8.240 nan 0.000 0.520 356 P HA 0.335 nan 4.420 nan 0.000 0.267 356 P C 1.112 178.382 177.300 -0.049 0.000 1.200 356 P CA 1.308 64.398 63.100 -0.018 0.000 0.772 356 P CB -0.055 31.636 31.700 -0.016 0.000 0.855 357 G N 1.779 110.527 108.800 -0.086 0.000 2.566 357 G HA2 -0.304 3.661 3.960 0.007 0.000 0.280 357 G HA3 -0.304 3.661 3.960 0.007 0.000 0.280 357 G C 0.430 175.171 174.900 -0.265 0.000 1.225 357 G CA -0.142 44.871 45.100 -0.145 0.000 0.966 357 G HN 0.452 nan 8.290 nan 0.000 0.560 358 L N 2.482 123.562 121.223 -0.239 0.000 2.478 358 L HA 0.339 4.683 4.340 0.007 0.000 0.223 358 L C 2.633 179.466 176.870 -0.061 0.000 1.140 358 L CA 2.322 57.005 54.840 -0.263 0.000 0.842 358 L CB -1.079 40.893 42.059 -0.144 0.000 0.953 358 L HN 2.331 nan 8.230 nan 0.000 0.452 359 G N -0.231 108.546 108.800 -0.040 0.000 2.182 359 G HA2 -0.252 3.713 3.960 0.007 0.000 0.248 359 G HA3 -0.252 3.713 3.960 0.007 0.000 0.248 359 G C 0.036 174.944 174.900 0.013 0.000 1.042 359 G CA 0.395 45.501 45.100 0.011 0.000 0.775 359 G HN 0.294 nan 8.290 nan 0.000 0.501 360 L N 0.006 121.229 121.223 -0.001 0.000 2.388 360 L HA 0.850 5.195 4.340 0.007 0.000 0.264 360 L C 0.296 177.168 176.870 0.003 0.000 0.998 360 L CA -0.584 54.259 54.840 0.006 0.000 0.817 360 L CB 2.635 44.698 42.059 0.007 0.000 1.338 360 L HN 0.332 nan 8.230 nan 0.000 0.414 361 T N -0.646 113.915 114.554 0.010 0.000 2.893 361 T HA 0.618 4.972 4.350 0.007 0.000 0.293 361 T C -0.545 174.166 174.700 0.019 0.000 1.027 361 T CA -0.778 61.328 62.100 0.011 0.000 0.988 361 T CB 1.501 70.375 68.868 0.011 0.000 1.043 361 T HN 0.319 nan 8.240 nan 0.000 0.461 362 L N 2.480 123.714 121.223 0.019 0.000 2.367 362 L HA 0.294 4.638 4.340 0.007 0.000 0.275 362 L C 0.366 177.255 176.870 0.032 0.000 1.129 362 L CA -0.519 54.338 54.840 0.028 0.000 0.839 362 L CB 0.503 42.578 42.059 0.025 0.000 1.133 362 L HN 0.770 nan 8.230 nan 0.000 0.453 363 D N 3.587 124.014 120.400 0.045 0.000 2.402 363 D HA -0.008 4.636 4.640 0.007 0.000 0.235 363 D C 1.068 177.396 176.300 0.047 0.000 1.226 363 D CA -0.093 53.935 54.000 0.047 0.000 0.918 363 D CB 0.760 41.599 40.800 0.065 0.000 1.043 363 D HN 0.392 nan 8.370 nan 0.000 0.506 364 E N 2.448 122.666 120.200 0.031 0.000 2.171 364 E HA -0.212 4.143 4.350 0.007 0.000 0.197 364 E C 1.405 178.016 176.600 0.017 0.000 0.997 364 E CA 1.075 57.489 56.400 0.023 0.000 0.810 364 E CB 0.244 29.952 29.700 0.014 0.000 0.738 364 E HN 0.647 nan 8.360 nan 0.000 0.467 365 Q N 0.259 120.067 119.800 0.014 0.000 2.020 365 Q HA -0.026 4.318 4.340 0.007 0.000 0.198 365 Q C 2.225 178.212 176.000 -0.022 0.000 0.974 365 Q CA 0.916 56.714 55.803 -0.008 0.000 0.829 365 Q CB -0.515 28.218 28.738 -0.008 0.000 0.894 365 Q HN 0.253 nan 8.270 nan 0.000 0.433 366 R N 0.329 120.847 120.500 0.029 0.000 2.096 366 R HA -0.100 4.244 4.340 0.007 0.000 0.235 366 R C 2.329 178.715 176.300 0.143 0.000 1.127 366 R CA 0.749 56.898 56.100 0.082 0.000 0.968 366 R CB -0.372 30.086 30.300 0.263 0.000 0.861 366 R HN 0.131 nan 8.270 nan 0.000 0.440 367 L N 0.696 121.991 121.223 0.121 0.000 1.994 367 L HA -0.123 4.221 4.340 0.007 0.000 0.208 367 L C 2.224 179.133 176.870 0.065 0.000 1.071 367 L CA 2.136 57.048 54.840 0.120 0.000 0.745 367 L CB -0.760 41.343 42.059 0.075 0.000 0.892 367 L HN 0.103 nan 8.230 nan 0.000 0.431 368 A N -0.543 122.283 122.820 0.011 0.000 1.972 368 A HA -0.260 4.065 4.320 0.007 0.000 0.219 368 A C 2.513 180.054 177.584 -0.072 0.000 1.169 368 A CA 1.869 53.894 52.037 -0.020 0.000 0.635 368 A CB -0.648 18.335 19.000 -0.028 0.000 0.810 368 A HN 0.542 nan 8.150 nan 0.000 0.446 369 R N -1.553 118.846 120.500 -0.168 0.000 2.066 369 R HA -0.067 4.277 4.340 0.007 0.000 0.232 369 R C 1.269 177.329 176.300 -0.401 0.000 1.131 369 R CA 1.874 57.752 56.100 -0.370 0.000 0.955 369 R CB -0.315 29.596 30.300 -0.649 0.000 0.851 369 R HN 0.466 nan 8.270 nan 0.000 0.432 370 F N 0.569 120.527 119.950 0.013 0.000 2.776 370 F HA 0.383 4.915 4.527 0.008 0.000 0.300 370 F C 0.911 176.718 175.800 0.013 0.000 1.116 370 F CA -0.124 57.885 58.000 0.014 0.000 1.375 370 F CB -0.164 38.846 39.000 0.017 0.000 1.109 370 F HN 0.013 nan 8.300 nan 0.000 0.585 371 A N 1.795 124.699 122.820 0.140 0.000 2.498 371 A HA 0.432 4.756 4.320 0.007 0.000 0.239 371 A C 0.713 178.336 177.584 0.065 0.000 1.068 371 A CA -0.380 51.711 52.037 0.091 0.000 0.766 371 A CB 0.100 19.133 19.000 0.055 0.000 1.003 371 A HN 0.504 nan 8.150 nan 0.000 0.497 372 R N 0.000 120.535 120.500 0.058 0.000 2.786 372 R HA 0.000 4.344 4.340 0.007 0.000 0.208 372 R CA 0.000 56.126 56.100 0.043 0.000 0.921 372 R CB 0.000 30.328 30.300 0.046 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535