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 2z2o_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEFKLQELNL TNQDTGPYGI TVSDKGKVWI TQHKANMISC INLDGKITEY DATA SEQUENCE PLPTPDAKVM CLTISSDGEV WFTENAANKI GRITKKGIIK EYTLPNPDSA DATA SEQUENCE PYGITEGPNG DIWFTEMNGN RIGRITDDGK IREYELPNKG SYPSFITLGS DATA SEQUENCE DNALWFTENQ NNAIGRITES GDITEFKIPT PASGPVGITK GNDDALWFVE DATA SEQUENCE IIGNKIGRIT TSGEITEFKI PTPNARPHAI TAGAGIDLWF TEWGANKIGR DATA SEQUENCE LTSNNIIEEY PIQIKSAEPH GICFDGETIW FAMECDKIGK LTLIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.383 176.300 0.138 0.000 1.140 1 M CA 0.000 55.365 55.300 0.109 0.000 0.988 1 M CB 0.000 32.679 32.600 0.132 0.000 1.302 2 E N 0.712 121.003 120.200 0.152 0.000 2.308 2 E HA 0.758 5.106 4.350 -0.003 0.000 0.275 2 E C -2.156 174.565 176.600 0.201 0.000 0.890 2 E CA -0.764 55.710 56.400 0.124 0.000 0.754 2 E CB 1.954 31.678 29.700 0.039 0.000 1.207 2 E HN 0.754 nan 8.360 nan 0.000 0.426 3 F N 1.687 121.641 119.950 0.007 0.000 2.588 3 F HA 0.605 5.130 4.527 -0.003 0.000 0.310 3 F C -1.120 174.649 175.800 -0.052 0.000 1.082 3 F CA -1.097 56.878 58.000 -0.042 0.000 0.929 3 F CB 1.396 40.334 39.000 -0.102 0.000 1.254 3 F HN 0.193 nan 8.300 nan 0.000 0.455 4 K N 3.092 123.464 120.400 -0.046 0.000 2.159 4 K HA 0.697 5.015 4.320 -0.003 0.000 0.266 4 K C -2.022 174.547 176.600 -0.052 0.000 0.975 4 K CA -0.912 55.292 56.287 -0.138 0.000 0.865 4 K CB 1.735 34.177 32.500 -0.096 0.000 1.087 4 K HN 0.859 nan 8.250 nan 0.000 0.446 5 L N 4.068 125.235 121.223 -0.093 0.000 2.406 5 L HA 0.328 4.666 4.340 -0.003 0.000 0.272 5 L C -1.569 175.265 176.870 -0.061 0.000 0.980 5 L CA 0.003 54.846 54.840 0.005 0.000 0.831 5 L CB 1.827 43.968 42.059 0.137 0.000 1.253 5 L HN 0.704 nan 8.230 nan 0.000 0.406 6 Q N 3.586 123.320 119.800 -0.109 0.000 2.399 6 Q HA 0.634 4.972 4.340 -0.003 0.000 0.276 6 Q C -1.335 174.573 176.000 -0.154 0.000 1.098 6 Q CA -0.854 54.871 55.803 -0.130 0.000 0.827 6 Q CB 2.656 31.297 28.738 -0.163 0.000 1.386 6 Q HN 0.638 nan 8.270 nan 0.000 0.443 7 E N 1.532 121.661 120.200 -0.118 0.000 2.210 7 E HA 0.486 4.834 4.350 -0.003 0.000 0.266 7 E C -1.524 175.021 176.600 -0.092 0.000 0.883 7 E CA -0.986 55.343 56.400 -0.119 0.000 0.761 7 E CB 1.659 31.316 29.700 -0.072 0.000 1.156 7 E HN 0.391 nan 8.360 nan 0.000 0.412 8 L N 3.396 124.566 121.223 -0.087 0.000 2.296 8 L HA 0.444 4.782 4.340 -0.003 0.000 0.286 8 L C -1.133 175.725 176.870 -0.021 0.000 1.023 8 L CA -0.711 54.104 54.840 -0.040 0.000 0.812 8 L CB 1.183 43.239 42.059 -0.004 0.000 1.223 8 L HN 0.508 nan 8.230 nan 0.000 0.421 9 N N 5.400 124.091 118.700 -0.015 0.000 2.458 9 N HA 0.336 5.074 4.740 -0.003 0.000 0.270 9 N C -0.268 175.240 175.510 -0.002 0.000 1.102 9 N CA -0.204 52.842 53.050 -0.007 0.000 0.967 9 N CB 1.226 39.707 38.487 -0.010 0.000 1.078 9 N HN 0.614 nan 8.380 nan 0.000 0.471 10 L N 0.600 121.826 121.223 0.004 0.000 2.479 10 L HA 0.175 4.513 4.340 -0.003 0.000 0.248 10 L C 2.048 178.915 176.870 -0.006 0.000 1.205 10 L CA -0.254 54.587 54.840 0.003 0.000 0.817 10 L CB 0.414 42.482 42.059 0.014 0.000 1.162 10 L HN 0.626 nan 8.230 nan 0.000 0.486 11 T N -3.354 111.192 114.554 -0.013 0.000 3.067 11 T HA 0.104 4.452 4.350 -0.003 0.000 0.261 11 T C 0.665 175.355 174.700 -0.017 0.000 1.110 11 T CA 0.206 62.294 62.100 -0.020 0.000 1.113 11 T CB -0.062 68.787 68.868 -0.032 0.000 0.917 11 T HN 0.479 nan 8.240 nan 0.000 0.499 12 N N 0.242 118.935 118.700 -0.012 0.000 2.774 12 N HA 0.339 5.077 4.740 -0.003 0.000 0.264 12 N C -1.385 174.122 175.510 -0.004 0.000 1.415 12 N CA -0.652 52.391 53.050 -0.011 0.000 0.815 12 N CB 2.001 40.479 38.487 -0.015 0.000 1.514 12 N HN 0.251 nan 8.380 nan 0.000 0.523 13 Q N 0.189 119.988 119.800 -0.003 0.000 2.222 13 Q HA 0.237 4.575 4.340 -0.003 0.000 0.252 13 Q C -1.086 174.915 176.000 0.001 0.000 0.926 13 Q CA -0.080 55.725 55.803 0.003 0.000 0.899 13 Q CB 0.851 29.592 28.738 0.006 0.000 1.250 13 Q HN 0.582 nan 8.270 nan 0.000 0.441 14 D N -0.002 120.403 120.400 0.009 0.000 2.775 14 D HA -0.144 4.494 4.640 -0.003 0.000 0.235 14 D C 0.549 176.833 176.300 -0.027 0.000 1.120 14 D CA 1.208 55.210 54.000 0.003 0.000 0.708 14 D CB -0.660 40.141 40.800 0.002 0.000 1.084 14 D HN 0.742 nan 8.370 nan 0.000 0.434 15 T N -3.073 111.468 114.554 -0.021 0.000 3.067 15 T HA 0.301 4.649 4.350 -0.003 0.000 0.257 15 T C 1.577 176.215 174.700 -0.103 0.000 1.105 15 T CA 0.502 62.575 62.100 -0.045 0.000 1.104 15 T CB 0.465 69.328 68.868 -0.010 0.000 0.925 15 T HN 1.020 nan 8.240 nan 0.000 0.498 16 G N 3.103 111.858 108.800 -0.075 0.000 2.370 16 G HA2 -0.120 3.838 3.960 -0.003 0.000 0.295 16 G HA3 -0.120 3.838 3.960 -0.003 0.000 0.295 16 G C -2.668 172.319 174.900 0.146 0.000 1.045 16 G CA -0.560 44.498 45.100 -0.069 0.000 1.199 16 G HN 0.504 nan 8.290 nan 0.000 0.513 17 P HA 0.301 nan 4.420 nan 0.000 0.268 17 P C 0.036 177.574 177.300 0.397 0.000 1.204 17 P CA 0.081 63.334 63.100 0.255 0.000 0.768 17 P CB 0.835 32.660 31.700 0.207 0.000 0.842 18 Y N 2.478 122.902 120.300 0.207 0.000 3.341 18 Y HA 0.378 4.925 4.550 -0.004 0.000 0.179 18 Y C 0.855 176.889 175.900 0.222 0.000 0.929 18 Y CA 0.562 58.758 58.100 0.161 0.000 1.758 18 Y CB 0.014 38.505 38.460 0.052 0.000 1.446 18 Y HN 0.395 nan 8.280 nan 0.000 0.337 19 G N 1.934 110.939 108.800 0.341 0.000 2.400 19 G HA2 0.502 4.460 3.960 -0.003 0.000 0.301 19 G HA3 0.502 4.460 3.960 -0.003 0.000 0.301 19 G C -1.553 173.480 174.900 0.221 0.000 1.154 19 G CA -0.322 44.923 45.100 0.242 0.000 0.852 19 G HN 0.348 nan 8.290 nan 0.000 0.511 20 I N 0.286 120.988 120.570 0.220 0.000 2.692 20 I HA 0.650 4.818 4.170 -0.003 0.000 0.293 20 I C -0.668 175.562 176.117 0.188 0.000 1.200 20 I CA -0.393 61.026 61.300 0.198 0.000 1.036 20 I CB 2.460 40.584 38.000 0.207 0.000 1.258 20 I HN 0.696 nan 8.210 nan 0.000 0.421 21 T N 4.973 119.620 114.554 0.156 0.000 2.787 21 T HA 0.644 4.992 4.350 -0.003 0.000 0.297 21 T C -2.083 172.666 174.700 0.082 0.000 1.221 21 T CA -0.431 61.750 62.100 0.135 0.000 1.006 21 T CB 1.896 70.849 68.868 0.142 0.000 1.328 21 T HN 0.486 nan 8.240 nan 0.000 0.509 22 V N 2.500 122.450 119.914 0.059 0.000 2.733 22 V HA 0.755 4.873 4.120 -0.003 0.000 0.306 22 V C 0.015 176.140 176.094 0.052 0.000 1.084 22 V CA -0.053 62.242 62.300 -0.009 0.000 0.905 22 V CB 1.982 33.712 31.823 -0.154 0.000 1.010 22 V HN 1.214 nan 8.190 nan 0.000 0.424 23 S N 3.658 119.412 115.700 0.091 0.000 2.608 23 S HA 0.181 4.649 4.470 -0.003 0.000 0.261 23 S C 1.052 175.681 174.600 0.048 0.000 1.314 23 S CA 0.380 58.636 58.200 0.094 0.000 0.992 23 S CB 1.064 64.363 63.200 0.164 0.000 0.935 23 S HN 1.015 nan 8.310 nan 0.000 0.564 24 D N 0.530 120.959 120.400 0.049 0.000 2.265 24 D HA -0.178 4.460 4.640 -0.003 0.000 0.208 24 D C 1.028 177.345 176.300 0.028 0.000 0.977 24 D CA 1.354 55.376 54.000 0.037 0.000 0.871 24 D CB -0.293 40.532 40.800 0.041 0.000 0.925 24 D HN 0.706 nan 8.370 nan 0.000 0.485 25 K N -0.862 119.559 120.400 0.034 0.000 2.374 25 K HA 0.305 4.623 4.320 -0.003 0.000 0.196 25 K C 1.071 177.675 176.600 0.005 0.000 1.023 25 K CA 0.429 56.731 56.287 0.024 0.000 1.103 25 K CB 0.860 33.382 32.500 0.037 0.000 0.848 25 K HN 0.290 nan 8.250 nan 0.000 0.528 26 G N 2.311 111.104 108.800 -0.012 0.000 2.157 26 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.239 26 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.239 26 G C -0.306 174.516 174.900 -0.130 0.000 0.982 26 G CA -0.253 44.812 45.100 -0.057 0.000 0.650 26 G HN 0.223 nan 8.290 nan 0.000 0.527 27 K N 0.538 120.888 120.400 -0.082 0.000 2.322 27 K HA 0.497 4.815 4.320 -0.003 0.000 0.283 27 K C 0.162 176.635 176.600 -0.212 0.000 1.042 27 K CA -0.423 55.772 56.287 -0.152 0.000 0.958 27 K CB 2.138 34.604 32.500 -0.058 0.000 0.984 27 K HN 0.044 nan 8.250 nan 0.000 0.473 28 V N 3.691 123.341 119.914 -0.439 0.000 2.394 28 V HA 0.248 4.366 4.120 -0.003 0.000 0.282 28 V C -0.811 175.085 176.094 -0.330 0.000 1.031 28 V CA -0.756 61.266 62.300 -0.463 0.000 0.881 28 V CB 0.314 31.596 31.823 -0.902 0.000 0.982 28 V HN 0.653 nan 8.190 nan 0.000 0.451 29 W N 5.753 126.962 121.300 -0.153 0.000 2.587 29 W HA 0.790 5.449 4.660 -0.002 0.000 0.324 29 W C -0.147 176.353 176.519 -0.032 0.000 1.040 29 W CA -0.558 56.743 57.345 -0.074 0.000 1.222 29 W CB 1.606 31.030 29.460 -0.060 0.000 1.381 29 W HN 0.546 nan 8.180 nan 0.000 0.483 30 I N 0.363 121.050 120.570 0.196 0.000 2.689 30 I HA 0.744 4.912 4.170 -0.003 0.000 0.299 30 I C 0.026 176.237 176.117 0.155 0.000 1.059 30 I CA -1.015 60.381 61.300 0.161 0.000 1.055 30 I CB 2.129 40.198 38.000 0.116 0.000 1.243 30 I HN 0.337 nan 8.210 nan 0.000 0.425 31 T N 1.655 116.306 114.554 0.161 0.000 2.845 31 T HA 0.468 4.816 4.350 -0.003 0.000 0.288 31 T C -0.337 174.455 174.700 0.155 0.000 0.980 31 T CA -0.550 61.626 62.100 0.126 0.000 1.071 31 T CB 1.380 70.332 68.868 0.139 0.000 0.941 31 T HN 0.773 nan 8.240 nan 0.000 0.487 32 Q N 1.849 121.707 119.800 0.096 0.000 2.464 32 Q HA 0.200 4.538 4.340 -0.003 0.000 0.256 32 Q C 0.933 176.949 176.000 0.027 0.000 1.020 32 Q CA -0.820 55.026 55.803 0.072 0.000 0.716 32 Q CB 0.855 29.611 28.738 0.029 0.000 1.230 32 Q HN 0.936 nan 8.270 nan 0.000 0.494 33 H N 1.357 120.434 119.070 0.011 0.000 2.470 33 H HA 0.059 4.613 4.556 -0.003 0.000 0.289 33 H C 0.957 176.276 175.328 -0.015 0.000 1.033 33 H CA 0.879 56.909 56.048 -0.030 0.000 1.331 33 H CB 0.527 30.227 29.762 -0.103 0.000 1.414 33 H HN 0.312 nan 8.280 nan 0.000 0.545 34 K N 0.939 120.976 120.400 -0.605 0.000 2.062 34 K HA 0.072 4.390 4.320 -0.003 0.000 0.205 34 K C 2.395 178.914 176.600 -0.135 0.000 1.051 34 K CA 1.073 57.155 56.287 -0.341 0.000 0.941 34 K CB -0.012 32.280 32.500 -0.346 0.000 0.719 34 K HN 0.303 nan 8.250 nan 0.000 0.440 35 A N 0.776 123.531 122.820 -0.109 0.000 2.167 35 A HA -0.070 4.248 4.320 -0.003 0.000 0.214 35 A C 0.463 178.027 177.584 -0.034 0.000 1.151 35 A CA 0.814 52.818 52.037 -0.054 0.000 0.735 35 A CB -0.409 18.567 19.000 -0.040 0.000 0.802 35 A HN 0.618 nan 8.150 nan 0.000 0.467 36 N N -1.206 117.476 118.700 -0.030 0.000 2.746 36 N HA -0.150 4.588 4.740 -0.003 0.000 0.250 36 N C -0.214 175.280 175.510 -0.027 0.000 1.055 36 N CA 1.376 54.418 53.050 -0.014 0.000 0.699 36 N CB -1.345 37.140 38.487 -0.004 0.000 0.919 36 N HN 0.822 nan 8.380 nan 0.000 0.548 37 M N -2.123 117.456 119.600 -0.035 0.000 2.721 37 M HA 0.560 5.038 4.480 -0.003 0.000 0.271 37 M C -1.344 174.932 176.300 -0.039 0.000 1.259 37 M CA -0.969 54.311 55.300 -0.034 0.000 0.835 37 M CB 1.635 34.233 32.600 -0.005 0.000 1.689 37 M HN -0.068 nan 8.290 nan 0.000 0.470 38 I N 1.398 121.963 120.570 -0.009 0.000 2.474 38 I HA 0.541 4.709 4.170 -0.003 0.000 0.294 38 I C -0.625 175.607 176.117 0.192 0.000 1.005 38 I CA -0.567 60.768 61.300 0.057 0.000 1.113 38 I CB 2.465 40.446 38.000 -0.031 0.000 1.289 38 I HN 0.769 nan 8.210 nan 0.000 0.436 39 S N 4.003 119.782 115.700 0.131 0.000 2.532 39 S HA 0.583 5.051 4.470 -0.003 0.000 0.301 39 S C -0.728 173.781 174.600 -0.152 0.000 1.083 39 S CA -0.701 57.526 58.200 0.045 0.000 1.025 39 S CB 1.749 64.941 63.200 -0.015 0.000 1.056 39 S HN 0.776 nan 8.310 nan 0.000 0.494 40 C N 1.393 120.441 119.300 -0.419 0.000 2.507 40 C HA 0.814 5.272 4.460 -0.003 0.000 0.319 40 C C -0.576 174.119 174.990 -0.492 0.000 1.208 40 C CA -0.993 57.500 59.018 -0.875 0.000 1.619 40 C CB -0.813 25.771 27.740 -1.926 0.000 2.230 40 C HN 0.826 nan 8.230 nan 0.000 0.492 41 I N 4.667 124.968 120.570 -0.448 0.000 2.354 41 I HA 0.287 4.455 4.170 -0.003 0.000 0.286 41 I C 0.021 175.983 176.117 -0.258 0.000 1.007 41 I CA -0.060 61.081 61.300 -0.265 0.000 1.167 41 I CB 0.600 38.486 38.000 -0.190 0.000 1.320 41 I HN 0.700 nan 8.210 nan 0.000 0.458 42 N N 5.410 124.003 118.700 -0.179 0.000 2.381 42 N HA 0.241 4.979 4.740 -0.003 0.000 0.254 42 N C 1.150 176.617 175.510 -0.071 0.000 1.264 42 N CA -0.319 52.655 53.050 -0.127 0.000 0.942 42 N CB 1.262 39.696 38.487 -0.088 0.000 1.190 42 N HN 0.517 nan 8.380 nan 0.000 0.495 43 L N 0.155 121.353 121.223 -0.041 0.000 2.131 43 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 43 L C 1.589 178.465 176.870 0.011 0.000 1.092 43 L CA 1.126 55.964 54.840 -0.002 0.000 0.759 43 L CB -0.401 41.660 42.059 0.003 0.000 0.903 43 L HN 0.598 nan 8.230 nan 0.000 0.435 44 D N -0.506 119.891 120.400 -0.005 0.000 2.363 44 D HA -0.005 4.633 4.640 -0.003 0.000 0.226 44 D C 1.455 177.751 176.300 -0.006 0.000 1.020 44 D CA 0.836 54.834 54.000 -0.005 0.000 0.892 44 D CB 0.182 40.975 40.800 -0.011 0.000 0.900 44 D HN 0.294 nan 8.370 nan 0.000 0.531 45 G N 0.237 109.034 108.800 -0.005 0.000 2.195 45 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.246 45 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.246 45 G C 0.249 175.133 174.900 -0.026 0.000 0.984 45 G CA 0.149 45.249 45.100 -0.001 0.000 0.633 45 G HN 0.570 nan 8.290 nan 0.000 0.525 46 K N 0.975 121.351 120.400 -0.041 0.000 2.350 46 K HA 0.484 4.802 4.320 -0.003 0.000 0.279 46 K C 0.169 176.721 176.600 -0.080 0.000 1.027 46 K CA -0.265 55.990 56.287 -0.054 0.000 0.969 46 K CB 0.098 32.566 32.500 -0.053 0.000 0.954 46 K HN 0.327 nan 8.250 nan 0.000 0.474 47 I N 2.908 123.429 120.570 -0.082 0.000 2.392 47 I HA 0.156 4.324 4.170 -0.003 0.000 0.295 47 I C 0.012 176.058 176.117 -0.119 0.000 0.985 47 I CA -0.603 60.634 61.300 -0.106 0.000 1.221 47 I CB 2.062 40.015 38.000 -0.079 0.000 1.366 47 I HN 0.509 nan 8.210 nan 0.000 0.467 48 T N 5.170 119.635 114.554 -0.150 0.000 2.807 48 T HA 0.340 4.688 4.350 -0.003 0.000 0.279 48 T C -0.543 174.049 174.700 -0.180 0.000 0.993 48 T CA -0.676 61.315 62.100 -0.182 0.000 0.970 48 T CB 1.358 70.123 68.868 -0.171 0.000 0.950 48 T HN 0.469 nan 8.240 nan 0.000 0.441 49 E N 1.727 121.778 120.200 -0.248 0.000 2.179 49 E HA 0.339 4.687 4.350 -0.003 0.000 0.275 49 E C -1.275 175.131 176.600 -0.323 0.000 0.945 49 E CA -0.673 55.632 56.400 -0.158 0.000 0.792 49 E CB 1.439 31.075 29.700 -0.108 0.000 1.125 49 E HN 0.564 nan 8.360 nan 0.000 0.397 50 Y N 2.297 122.587 120.300 -0.018 0.000 2.686 50 Y HA 0.264 4.812 4.550 -0.003 0.000 0.331 50 Y C -2.295 173.579 175.900 -0.043 0.000 0.996 50 Y CA -2.763 55.334 58.100 -0.005 0.000 1.293 50 Y CB 0.865 39.352 38.460 0.046 0.000 1.092 50 Y HN 0.352 nan 8.280 nan 0.000 0.524 51 P HA 0.095 nan 4.420 nan 0.000 0.271 51 P C -0.407 176.907 177.300 0.024 0.000 1.216 51 P CA -0.013 63.095 63.100 0.013 0.000 0.771 51 P CB 0.848 32.543 31.700 -0.009 0.000 0.864 52 L N 5.909 127.133 121.223 0.002 0.000 2.349 52 L HA 0.236 4.574 4.340 -0.003 0.000 0.275 52 L C -1.140 175.748 176.870 0.030 0.000 1.115 52 L CA -1.701 53.151 54.840 0.021 0.000 0.820 52 L CB 0.622 42.689 42.059 0.012 0.000 1.135 52 L HN 0.296 nan 8.230 nan 0.000 0.445 53 P HA -0.072 nan 4.420 nan 0.000 0.216 53 P C 0.434 177.744 177.300 0.016 0.000 1.153 53 P CA 0.909 64.020 63.100 0.019 0.000 0.848 53 P CB 0.097 31.804 31.700 0.011 0.000 0.787 54 T N 2.675 117.245 114.554 0.027 0.000 2.752 54 T HA 0.221 4.569 4.350 -0.003 0.000 0.295 54 T C -2.348 172.366 174.700 0.024 0.000 0.923 54 T CA -1.016 61.097 62.100 0.021 0.000 1.112 54 T CB 0.165 69.048 68.868 0.025 0.000 0.884 54 T HN -0.038 nan 8.240 nan 0.000 0.525 55 P HA 0.104 nan 4.420 nan 0.000 0.269 55 P C 0.308 177.620 177.300 0.020 0.000 1.215 55 P CA 0.067 63.175 63.100 0.014 0.000 0.780 55 P CB 0.272 31.978 31.700 0.010 0.000 0.898 56 D N 1.015 121.428 120.400 0.021 0.000 2.708 56 D HA -0.237 4.401 4.640 -0.003 0.000 0.236 56 D C 0.877 177.198 176.300 0.035 0.000 1.146 56 D CA 1.009 55.026 54.000 0.028 0.000 0.662 56 D CB -1.169 39.646 40.800 0.025 0.000 1.059 56 D HN 0.355 nan 8.370 nan 0.000 0.428 57 A N 1.014 123.858 122.820 0.041 0.000 2.066 57 A HA -0.047 4.271 4.320 -0.003 0.000 0.218 57 A C 1.374 178.989 177.584 0.053 0.000 1.157 57 A CA 1.580 53.648 52.037 0.052 0.000 0.670 57 A CB -0.146 18.897 19.000 0.071 0.000 0.804 57 A HN 0.488 nan 8.150 nan 0.000 0.453 58 K N -0.496 119.937 120.400 0.056 0.000 4.007 58 K HA -0.140 4.178 4.320 -0.003 0.000 0.279 58 K C -0.312 176.304 176.600 0.026 0.000 0.919 58 K CA 0.393 56.708 56.287 0.046 0.000 0.800 58 K CB -1.716 30.788 32.500 0.006 0.000 1.572 58 K HN 0.422 nan 8.250 nan 0.000 0.443 59 V N 4.316 124.262 119.914 0.054 0.000 2.529 59 V HA 0.004 4.122 4.120 -0.003 0.000 0.292 59 V C 1.160 177.262 176.094 0.012 0.000 1.028 59 V CA 0.109 62.443 62.300 0.057 0.000 1.074 59 V CB 1.002 32.832 31.823 0.012 0.000 0.958 59 V HN 0.560 nan 8.190 nan 0.000 0.481 60 M N 5.020 124.612 119.600 -0.013 0.000 3.135 60 M HA 0.275 4.753 4.480 -0.003 0.000 0.218 60 M C 0.532 176.849 176.300 0.028 0.000 1.569 60 M CA 0.797 56.041 55.300 -0.094 0.000 1.390 60 M CB 0.100 32.534 32.600 -0.276 0.000 1.050 60 M HN 0.592 nan 8.290 nan 0.000 0.580 61 C N 1.955 121.211 119.300 -0.073 0.000 2.486 61 C HA 0.860 5.318 4.460 -0.003 0.000 0.348 61 C C 0.042 175.086 174.990 0.091 0.000 1.203 61 C CA -1.071 57.929 59.018 -0.030 0.000 1.911 61 C CB 1.859 29.461 27.740 -0.230 0.000 2.340 61 C HN 0.577 nan 8.230 nan 0.000 0.511 62 L N -0.292 121.005 121.223 0.123 0.000 2.479 62 L HA 0.959 5.297 4.340 -0.003 0.000 0.255 62 L C -0.827 176.127 176.870 0.141 0.000 1.026 62 L CA -0.088 54.852 54.840 0.167 0.000 0.842 62 L CB 2.034 44.191 42.059 0.163 0.000 1.444 62 L HN 0.631 nan 8.230 nan 0.000 0.409 63 T N 0.730 115.367 114.554 0.139 0.000 2.868 63 T HA 0.661 5.009 4.350 -0.003 0.000 0.306 63 T C -1.436 173.305 174.700 0.069 0.000 1.224 63 T CA -0.438 61.730 62.100 0.112 0.000 1.012 63 T CB 1.670 70.616 68.868 0.130 0.000 1.221 63 T HN 0.593 nan 8.240 nan 0.000 0.499 64 I N 3.631 124.221 120.570 0.033 0.000 2.330 64 I HA 0.370 4.538 4.170 -0.003 0.000 0.289 64 I C 0.851 177.004 176.117 0.060 0.000 1.001 64 I CA -0.650 60.641 61.300 -0.015 0.000 1.193 64 I CB 1.805 39.757 38.000 -0.081 0.000 1.345 64 I HN 0.716 nan 8.210 nan 0.000 0.461 65 S N 3.234 119.008 115.700 0.123 0.000 2.624 65 S HA 0.144 4.612 4.470 -0.003 0.000 0.263 65 S C 1.269 175.916 174.600 0.077 0.000 1.287 65 S CA -0.179 58.088 58.200 0.112 0.000 0.990 65 S CB 1.327 64.641 63.200 0.190 0.000 0.950 65 S HN 0.706 nan 8.310 nan 0.000 0.561 66 S N -0.219 115.519 115.700 0.064 0.000 2.469 66 S HA -0.117 4.352 4.470 -0.003 0.000 0.238 66 S C 0.588 175.223 174.600 0.058 0.000 0.998 66 S CA 0.887 59.120 58.200 0.055 0.000 0.957 66 S CB -0.968 62.261 63.200 0.047 0.000 0.764 66 S HN 0.926 nan 8.310 nan 0.000 0.514 67 D N -0.073 120.372 120.400 0.075 0.000 2.491 67 D HA 0.430 5.068 4.640 -0.003 0.000 0.228 67 D C 1.099 177.433 176.300 0.057 0.000 1.183 67 D CA 0.110 54.151 54.000 0.067 0.000 0.827 67 D CB -0.418 40.426 40.800 0.073 0.000 0.989 67 D HN 0.339 nan 8.370 nan 0.000 0.494 68 G N -0.101 108.727 108.800 0.047 0.000 2.148 68 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.254 68 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.254 68 G C -0.076 174.797 174.900 -0.045 0.000 0.981 68 G CA 0.037 45.144 45.100 0.011 0.000 0.670 68 G HN 0.478 nan 8.290 nan 0.000 0.528 69 E N -0.809 119.382 120.200 -0.013 0.000 2.250 69 E HA 0.555 4.903 4.350 -0.003 0.000 0.269 69 E C -0.165 176.334 176.600 -0.167 0.000 1.018 69 E CA -0.871 55.457 56.400 -0.120 0.000 0.873 69 E CB 2.176 31.817 29.700 -0.098 0.000 1.134 69 E HN 0.073 nan 8.360 nan 0.000 0.403 70 V N 2.351 122.036 119.914 -0.381 0.000 2.350 70 V HA 0.208 4.326 4.120 -0.003 0.000 0.276 70 V C -1.017 174.963 176.094 -0.190 0.000 1.028 70 V CA -0.618 61.462 62.300 -0.367 0.000 0.860 70 V CB 0.066 31.428 31.823 -0.768 0.000 0.990 70 V HN 0.555 nan 8.190 nan 0.000 0.453 71 W N 5.930 127.186 121.300 -0.073 0.000 2.551 71 W HA 0.784 5.442 4.660 -0.003 0.000 0.330 71 W C -0.353 176.185 176.519 0.031 0.000 1.063 71 W CA -0.629 56.671 57.345 -0.074 0.000 1.222 71 W CB 1.574 30.984 29.460 -0.083 0.000 1.349 71 W HN 0.579 nan 8.180 nan 0.000 0.536 72 F N -0.669 119.366 119.950 0.142 0.000 2.686 72 F HA 0.795 5.320 4.527 -0.002 0.000 0.311 72 F C -0.494 175.307 175.800 0.003 0.000 1.128 72 F CA -1.606 56.420 58.000 0.044 0.000 0.946 72 F CB 0.950 39.948 39.000 -0.002 0.000 1.336 72 F HN 0.180 nan 8.300 nan 0.000 0.457 73 T N -1.333 113.331 114.554 0.183 0.000 2.794 73 T HA 0.494 4.842 4.350 -0.003 0.000 0.280 73 T C -0.876 173.909 174.700 0.142 0.000 0.987 73 T CA -0.709 61.413 62.100 0.036 0.000 0.993 73 T CB 1.497 70.350 68.868 -0.025 0.000 0.939 73 T HN 0.725 nan 8.240 nan 0.000 0.449 74 E N 2.817 123.067 120.200 0.085 0.000 2.042 74 E HA 0.134 4.482 4.350 -0.003 0.000 0.260 74 E C 0.858 177.483 176.600 0.042 0.000 0.975 74 E CA -0.455 56.003 56.400 0.096 0.000 0.799 74 E CB 0.570 30.333 29.700 0.105 0.000 1.131 74 E HN 0.686 nan 8.360 nan 0.000 0.423 75 N N 2.702 121.429 118.700 0.045 0.000 2.309 75 N HA -0.140 4.598 4.740 -0.003 0.000 0.182 75 N C 1.197 176.734 175.510 0.043 0.000 1.018 75 N CA 1.033 54.116 53.050 0.054 0.000 0.876 75 N CB 0.276 38.806 38.487 0.072 0.000 0.972 75 N HN 0.413 nan 8.380 nan 0.000 0.434 76 A N -0.271 122.569 122.820 0.034 0.000 2.169 76 A HA 0.425 4.743 4.320 -0.003 0.000 0.210 76 A C 1.863 179.462 177.584 0.026 0.000 1.168 76 A CA 0.658 52.713 52.037 0.029 0.000 0.813 76 A CB -0.002 19.015 19.000 0.028 0.000 0.861 76 A HN 0.353 nan 8.150 nan 0.000 0.481 77 A N -0.953 121.883 122.820 0.026 0.000 2.267 77 A HA 0.331 4.649 4.320 -0.003 0.000 0.213 77 A C 0.817 178.405 177.584 0.006 0.000 1.192 77 A CA 0.608 52.656 52.037 0.018 0.000 0.851 77 A CB -0.369 18.645 19.000 0.023 0.000 0.881 77 A HN 0.623 nan 8.150 nan 0.000 0.494 78 N N -0.953 117.749 118.700 0.004 0.000 2.783 78 N HA -0.146 4.592 4.740 -0.003 0.000 0.247 78 N C -0.709 174.784 175.510 -0.029 0.000 1.089 78 N CA 1.321 54.368 53.050 -0.006 0.000 0.690 78 N CB -1.456 37.032 38.487 0.001 0.000 0.991 78 N HN 0.663 nan 8.380 nan 0.000 0.552 79 K N -0.100 120.270 120.400 -0.049 0.000 2.482 79 K HA 0.567 4.885 4.320 -0.003 0.000 0.257 79 K C -0.537 175.965 176.600 -0.163 0.000 0.969 79 K CA -0.960 55.278 56.287 -0.082 0.000 0.842 79 K CB 1.503 33.968 32.500 -0.057 0.000 1.359 79 K HN -0.042 nan 8.250 nan 0.000 0.441 80 I N 1.692 122.141 120.570 -0.202 0.000 2.377 80 I HA 0.385 4.553 4.170 -0.003 0.000 0.293 80 I C 0.570 176.504 176.117 -0.306 0.000 0.987 80 I CA -0.340 60.788 61.300 -0.286 0.000 1.185 80 I CB 1.014 38.830 38.000 -0.306 0.000 1.341 80 I HN 0.741 nan 8.210 nan 0.000 0.455 81 G N 5.527 113.830 108.800 -0.829 0.000 2.489 81 G HA2 0.728 4.686 3.960 -0.003 0.000 0.327 81 G HA3 0.728 4.686 3.960 -0.003 0.000 0.327 81 G C -0.855 173.262 174.900 -1.304 0.000 1.189 81 G CA -0.696 43.580 45.100 -1.374 0.000 0.962 81 G HN 0.584 nan 8.290 nan 0.000 0.486 82 R N 0.763 120.742 120.500 -0.868 0.000 2.564 82 R HA 0.456 4.794 4.340 -0.003 0.000 0.284 82 R C -1.342 174.715 176.300 -0.404 0.000 1.031 82 R CA -0.705 54.867 56.100 -0.879 0.000 0.904 82 R CB 1.516 31.108 30.300 -1.181 0.000 1.199 82 R HN 0.441 nan 8.270 nan 0.000 0.443 83 I N 4.494 124.867 120.570 -0.328 0.000 2.328 83 I HA 0.185 4.353 4.170 -0.003 0.000 0.287 83 I C 0.982 176.934 176.117 -0.274 0.000 1.012 83 I CA -0.739 60.423 61.300 -0.230 0.000 1.195 83 I CB 1.745 39.567 38.000 -0.297 0.000 1.350 83 I HN 0.710 nan 8.210 nan 0.000 0.464 84 T N 1.879 116.324 114.554 -0.183 0.000 2.726 84 T HA 0.154 4.502 4.350 -0.003 0.000 0.294 84 T C 0.944 175.602 174.700 -0.071 0.000 1.013 84 T CA -0.307 61.716 62.100 -0.129 0.000 0.996 84 T CB 1.017 69.840 68.868 -0.076 0.000 1.016 84 T HN 0.546 nan 8.240 nan 0.000 0.529 85 K N 0.135 120.516 120.400 -0.032 0.000 2.362 85 K HA -0.002 4.316 4.320 -0.003 0.000 0.200 85 K C 1.697 178.323 176.600 0.044 0.000 1.046 85 K CA 0.901 57.195 56.287 0.012 0.000 0.952 85 K CB -0.049 32.465 32.500 0.023 0.000 0.753 85 K HN 0.655 nan 8.250 nan 0.000 0.466 86 K N -0.949 119.471 120.400 0.033 0.000 2.458 86 K HA 0.220 4.538 4.320 -0.003 0.000 0.194 86 K C 0.816 177.464 176.600 0.079 0.000 1.024 86 K CA 0.490 56.806 56.287 0.049 0.000 1.108 86 K CB 0.322 32.840 32.500 0.030 0.000 0.846 86 K HN 0.050 nan 8.250 nan 0.000 0.518 87 G N 0.843 109.705 108.800 0.102 0.000 2.143 87 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.248 87 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.248 87 G C -0.164 174.823 174.900 0.146 0.000 0.991 87 G CA -0.088 45.134 45.100 0.203 0.000 0.689 87 G HN 0.218 nan 8.290 nan 0.000 0.522 88 I N 1.103 121.706 120.570 0.055 0.000 2.396 88 I HA 0.447 4.615 4.170 -0.003 0.000 0.292 88 I C 0.973 177.087 176.117 -0.005 0.000 0.999 88 I CA -1.179 60.137 61.300 0.027 0.000 1.310 88 I CB 1.208 39.205 38.000 -0.005 0.000 1.404 88 I HN 0.016 nan 8.210 nan 0.000 0.496 89 I N 6.310 126.887 120.570 0.011 0.000 2.359 89 I HA 0.317 4.485 4.170 -0.003 0.000 0.294 89 I C 0.092 176.155 176.117 -0.090 0.000 0.987 89 I CA -0.606 60.691 61.300 -0.005 0.000 1.225 89 I CB 0.920 38.971 38.000 0.085 0.000 1.366 89 I HN 0.429 nan 8.210 nan 0.000 0.466 90 K N 5.860 126.144 120.400 -0.194 0.000 2.371 90 K HA 0.631 4.949 4.320 -0.003 0.000 0.251 90 K C -1.186 175.124 176.600 -0.484 0.000 0.934 90 K CA -0.854 55.226 56.287 -0.345 0.000 0.798 90 K CB 2.615 34.873 32.500 -0.404 0.000 1.204 90 K HN 0.491 nan 8.250 nan 0.000 0.427 91 E N 1.443 121.317 120.200 -0.543 0.000 2.266 91 E HA 0.345 4.693 4.350 -0.003 0.000 0.268 91 E C -1.479 174.761 176.600 -0.600 0.000 0.879 91 E CA -0.836 55.290 56.400 -0.458 0.000 0.762 91 E CB 1.759 31.331 29.700 -0.213 0.000 1.199 91 E HN 0.372 nan 8.360 nan 0.000 0.422 92 Y N 0.501 120.725 120.300 -0.128 0.000 2.326 92 Y HA 0.267 4.815 4.550 -0.003 0.000 0.331 92 Y C 0.012 175.857 175.900 -0.091 0.000 0.962 92 Y CA -0.891 57.158 58.100 -0.085 0.000 1.167 92 Y CB 1.974 40.400 38.460 -0.057 0.000 1.148 92 Y HN 0.311 nan 8.280 nan 0.000 0.463 93 T N 4.977 119.560 114.554 0.049 0.000 2.832 93 T HA 0.373 4.721 4.350 -0.003 0.000 0.296 93 T C 0.275 174.989 174.700 0.023 0.000 0.968 93 T CA -0.582 61.526 62.100 0.012 0.000 1.107 93 T CB 0.314 69.181 68.868 -0.002 0.000 0.916 93 T HN 0.382 nan 8.240 nan 0.000 0.517 94 L N 5.661 126.887 121.223 0.006 0.000 2.452 94 L HA 0.202 4.540 4.340 -0.003 0.000 0.267 94 L C -0.640 176.236 176.870 0.011 0.000 1.188 94 L CA -1.615 53.236 54.840 0.017 0.000 0.821 94 L CB 0.440 42.514 42.059 0.025 0.000 1.102 94 L HN 0.497 nan 8.230 nan 0.000 0.470 95 P HA -0.049 nan 4.420 nan 0.000 0.225 95 P C -0.340 176.952 177.300 -0.013 0.000 1.156 95 P CA 0.938 64.032 63.100 -0.009 0.000 0.787 95 P CB 0.293 31.978 31.700 -0.025 0.000 0.802 96 N N 0.676 119.370 118.700 -0.010 0.000 2.361 96 N HA 0.328 5.066 4.740 -0.003 0.000 0.302 96 N C -2.736 172.771 175.510 -0.005 0.000 1.074 96 N CA -1.824 51.219 53.050 -0.012 0.000 0.850 96 N CB 1.217 39.693 38.487 -0.019 0.000 1.228 96 N HN -0.037 nan 8.380 nan 0.000 0.491 97 P HA 0.076 nan 4.420 nan 0.000 0.269 97 P C -0.491 176.809 177.300 0.001 0.000 1.215 97 P CA 0.248 63.347 63.100 -0.001 0.000 0.780 97 P CB 0.376 32.075 31.700 -0.002 0.000 0.898 98 D N 0.096 120.500 120.400 0.005 0.000 2.723 98 D HA -0.134 4.504 4.640 -0.003 0.000 0.236 98 D C 0.488 176.793 176.300 0.008 0.000 1.138 98 D CA 0.921 54.926 54.000 0.009 0.000 0.676 98 D CB -1.637 39.169 40.800 0.009 0.000 1.069 98 D HN 0.253 nan 8.370 nan 0.000 0.430 99 S N -0.562 115.145 115.700 0.013 0.000 2.428 99 S HA 0.155 4.623 4.470 -0.003 0.000 0.230 99 S C 1.295 175.913 174.600 0.030 0.000 1.014 99 S CA 0.730 58.940 58.200 0.017 0.000 0.957 99 S CB 0.183 63.406 63.200 0.037 0.000 0.784 99 S HN 0.970 nan 8.310 nan 0.000 0.499 100 A N 1.608 124.453 122.820 0.041 0.000 2.475 100 A HA -0.107 4.211 4.320 -0.003 0.000 0.295 100 A C -2.394 175.255 177.584 0.109 0.000 1.457 100 A CA -0.007 52.070 52.037 0.067 0.000 0.734 100 A CB -1.835 17.204 19.000 0.064 0.000 1.118 100 A HN 0.368 nan 8.150 nan 0.000 0.400 101 P HA 0.237 nan 4.420 nan 0.000 0.266 101 P C 0.169 177.574 177.300 0.176 0.000 1.195 101 P CA 0.736 63.914 63.100 0.129 0.000 0.768 101 P CB 0.680 32.363 31.700 -0.028 0.000 0.838 102 Y N 3.227 123.566 120.300 0.065 0.000 3.223 102 Y HA 0.407 4.955 4.550 -0.003 0.000 0.159 102 Y C 1.248 177.153 175.900 0.008 0.000 0.875 102 Y CA 0.789 58.906 58.100 0.029 0.000 1.850 102 Y CB -0.023 38.453 38.460 0.027 0.000 1.362 102 Y HN 0.425 nan 8.280 nan 0.000 0.341 103 G N 1.845 110.704 108.800 0.098 0.000 2.527 103 G HA2 0.422 4.380 3.960 -0.003 0.000 0.248 103 G HA3 0.422 4.380 3.960 -0.003 0.000 0.248 103 G C -1.352 173.618 174.900 0.117 0.000 1.231 103 G CA -0.079 45.008 45.100 -0.022 0.000 0.838 103 G HN 0.446 nan 8.290 nan 0.000 0.570 104 I N -0.362 120.276 120.570 0.113 0.000 2.841 104 I HA 0.668 4.836 4.170 -0.003 0.000 0.298 104 I C -0.626 175.594 176.117 0.171 0.000 1.304 104 I CA -0.375 61.036 61.300 0.186 0.000 1.019 104 I CB 2.520 40.617 38.000 0.162 0.000 1.282 104 I HN 0.780 nan 8.210 nan 0.000 0.432 105 T N 4.000 118.660 114.554 0.176 0.000 2.733 105 T HA 0.245 4.593 4.350 -0.003 0.000 0.312 105 T C -1.927 172.843 174.700 0.115 0.000 1.590 105 T CA -0.522 61.663 62.100 0.142 0.000 1.005 105 T CB 1.583 70.542 68.868 0.151 0.000 1.528 105 T HN 0.733 nan 8.240 nan 0.000 0.496 106 E N 0.470 120.716 120.200 0.077 0.000 2.216 106 E HA 0.605 4.953 4.350 -0.003 0.000 0.279 106 E C 0.346 176.976 176.600 0.050 0.000 0.997 106 E CA -0.589 55.846 56.400 0.058 0.000 0.817 106 E CB 0.973 30.687 29.700 0.022 0.000 1.096 106 E HN 0.763 nan 8.360 nan 0.000 0.393 107 G N 2.831 111.697 108.800 0.109 0.000 2.543 107 G HA2 0.225 4.184 3.960 -0.003 0.000 0.290 107 G HA3 0.225 4.184 3.960 -0.003 0.000 0.290 107 G C -1.694 173.200 174.900 -0.010 0.000 1.310 107 G CA -0.935 44.117 45.100 -0.079 0.000 1.025 107 G HN 0.537 nan 8.290 nan 0.000 0.502 108 P HA -0.038 nan 4.420 nan 0.000 0.225 108 P C 0.537 177.858 177.300 0.035 0.000 1.156 108 P CA 0.885 63.979 63.100 -0.010 0.000 0.787 108 P CB 0.285 31.963 31.700 -0.037 0.000 0.802 109 N N -0.490 118.258 118.700 0.081 0.000 2.321 109 N HA 0.239 4.977 4.740 -0.003 0.000 0.242 109 N C 0.839 176.391 175.510 0.070 0.000 1.141 109 N CA 0.265 53.361 53.050 0.076 0.000 0.864 109 N CB 0.123 38.663 38.487 0.088 0.000 1.100 109 N HN 0.043 nan 8.380 nan 0.000 0.510 110 G N 0.847 109.686 108.800 0.066 0.000 2.189 110 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.267 110 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.267 110 G C -0.068 174.831 174.900 -0.003 0.000 0.975 110 G CA 0.208 45.329 45.100 0.034 0.000 0.644 110 G HN 0.334 nan 8.290 nan 0.000 0.537 111 D N 0.176 120.595 120.400 0.033 0.000 2.362 111 D HA 0.379 5.017 4.640 -0.003 0.000 0.238 111 D C 1.044 177.301 176.300 -0.071 0.000 1.212 111 D CA 0.053 54.003 54.000 -0.083 0.000 0.902 111 D CB 0.541 41.262 40.800 -0.132 0.000 1.180 111 D HN 0.112 nan 8.370 nan 0.000 0.445 112 I N 1.255 121.626 120.570 -0.331 0.000 2.336 112 I HA 0.221 4.389 4.170 -0.003 0.000 0.292 112 I C -0.485 175.577 176.117 -0.092 0.000 0.991 112 I CA -0.544 60.584 61.300 -0.288 0.000 1.227 112 I CB 0.563 38.049 38.000 -0.856 0.000 1.366 112 I HN 0.233 nan 8.210 nan 0.000 0.466 113 W N 7.694 128.937 121.300 -0.094 0.000 2.606 113 W HA 0.629 5.286 4.660 -0.004 0.000 0.332 113 W C -0.408 176.115 176.519 0.007 0.000 1.052 113 W CA -0.553 56.716 57.345 -0.126 0.000 1.223 113 W CB 1.356 30.738 29.460 -0.130 0.000 1.383 113 W HN 0.285 nan 8.180 nan 0.000 0.524 114 F N -0.648 119.383 119.950 0.135 0.000 2.631 114 F HA 0.770 5.295 4.527 -0.003 0.000 0.308 114 F C -0.146 175.667 175.800 0.023 0.000 1.097 114 F CA -1.562 56.476 58.000 0.062 0.000 0.952 114 F CB 0.664 39.672 39.000 0.013 0.000 1.307 114 F HN 0.233 nan 8.300 nan 0.000 0.450 115 T N -1.514 113.158 114.554 0.197 0.000 2.918 115 T HA 0.591 4.939 4.350 -0.003 0.000 0.283 115 T C -0.785 174.033 174.700 0.197 0.000 1.001 115 T CA -0.684 61.460 62.100 0.073 0.000 1.041 115 T CB 1.593 70.508 68.868 0.079 0.000 1.028 115 T HN 0.756 nan 8.240 nan 0.000 0.511 116 E N 1.942 122.189 120.200 0.079 0.000 2.186 116 E HA 0.252 4.600 4.350 -0.003 0.000 0.255 116 E C 0.672 177.271 176.600 -0.001 0.000 0.881 116 E CA -0.428 56.028 56.400 0.093 0.000 0.752 116 E CB 1.875 31.624 29.700 0.081 0.000 1.176 116 E HN 0.714 nan 8.360 nan 0.000 0.421 117 M N 3.037 122.649 119.600 0.019 0.000 2.077 117 M HA -0.141 4.337 4.480 -0.003 0.000 0.261 117 M C 1.710 177.850 176.300 -0.267 0.000 1.070 117 M CA 1.889 57.153 55.300 -0.060 0.000 1.125 117 M CB 0.033 32.651 32.600 0.030 0.000 1.339 117 M HN 0.381 nan 8.290 nan 0.000 0.409 118 N N -0.120 118.487 118.700 -0.155 0.000 2.250 118 N HA -0.020 4.718 4.740 -0.003 0.000 0.181 118 N C 1.608 177.009 175.510 -0.182 0.000 1.017 118 N CA 1.544 54.474 53.050 -0.201 0.000 0.866 118 N CB -0.410 38.052 38.487 -0.042 0.000 0.985 118 N HN 0.406 nan 8.380 nan 0.000 0.429 119 G N -0.062 108.675 108.800 -0.105 0.000 2.470 119 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.220 119 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.220 119 G C 0.528 175.364 174.900 -0.107 0.000 1.121 119 G CA 0.830 45.883 45.100 -0.079 0.000 0.766 119 G HN 0.554 nan 8.290 nan 0.000 0.553 120 N N -1.006 117.600 118.700 -0.156 0.000 2.758 120 N HA -0.158 4.581 4.740 -0.003 0.000 0.248 120 N C 0.018 175.468 175.510 -0.099 0.000 1.076 120 N CA 0.859 53.821 53.050 -0.147 0.000 0.696 120 N CB -0.786 37.617 38.487 -0.139 0.000 0.979 120 N HN 0.650 nan 8.380 nan 0.000 0.550 121 R N -0.522 119.915 120.500 -0.104 0.000 2.799 121 R HA 0.600 4.938 4.340 -0.003 0.000 0.270 121 R C -0.672 175.526 176.300 -0.170 0.000 1.010 121 R CA -1.025 55.010 56.100 -0.109 0.000 0.916 121 R CB 1.125 31.368 30.300 -0.095 0.000 1.228 121 R HN -0.028 nan 8.270 nan 0.000 0.469 122 I N 1.059 121.518 120.570 -0.185 0.000 2.404 122 I HA 0.465 4.633 4.170 -0.003 0.000 0.293 122 I C 0.557 176.482 176.117 -0.320 0.000 0.992 122 I CA -0.358 60.786 61.300 -0.260 0.000 1.149 122 I CB 1.324 39.199 38.000 -0.209 0.000 1.315 122 I HN 0.800 nan 8.210 nan 0.000 0.446 123 G N 5.385 113.715 108.800 -0.784 0.000 2.489 123 G HA2 0.738 4.696 3.960 -0.003 0.000 0.327 123 G HA3 0.738 4.696 3.960 -0.003 0.000 0.327 123 G C -0.917 173.142 174.900 -1.401 0.000 1.189 123 G CA -0.697 43.664 45.100 -1.232 0.000 0.962 123 G HN 0.580 nan 8.290 nan 0.000 0.486 124 R N 0.486 120.371 120.500 -1.025 0.000 2.564 124 R HA 0.594 4.932 4.340 -0.003 0.000 0.284 124 R C -1.982 174.033 176.300 -0.475 0.000 1.031 124 R CA -0.716 54.800 56.100 -0.973 0.000 0.904 124 R CB 1.924 31.404 30.300 -1.367 0.000 1.199 124 R HN 0.499 nan 8.270 nan 0.000 0.443 125 I N 3.548 123.912 120.570 -0.344 0.000 2.533 125 I HA 0.342 4.510 4.170 -0.003 0.000 0.290 125 I C -0.076 175.823 176.117 -0.364 0.000 1.056 125 I CA -0.464 60.670 61.300 -0.276 0.000 1.057 125 I CB 2.348 40.236 38.000 -0.187 0.000 1.240 125 I HN 0.867 nan 8.210 nan 0.000 0.423 126 T N 1.105 115.496 114.554 -0.272 0.000 2.847 126 T HA 0.168 4.516 4.350 -0.003 0.000 0.279 126 T C 0.832 175.458 174.700 -0.125 0.000 0.984 126 T CA -0.208 61.776 62.100 -0.194 0.000 0.988 126 T CB 1.327 70.117 68.868 -0.129 0.000 1.040 126 T HN 0.704 nan 8.240 nan 0.000 0.528 127 D N 0.640 121.019 120.400 -0.035 0.000 2.172 127 D HA -0.186 4.452 4.640 -0.003 0.000 0.196 127 D C 1.231 177.584 176.300 0.088 0.000 0.999 127 D CA 1.762 55.815 54.000 0.088 0.000 0.856 127 D CB -0.215 40.622 40.800 0.062 0.000 0.934 127 D HN 0.799 nan 8.370 nan 0.000 0.453 128 D N -1.583 118.829 120.400 0.021 0.000 2.370 128 D HA 0.189 4.827 4.640 -0.003 0.000 0.230 128 D C 1.360 177.650 176.300 -0.018 0.000 1.143 128 D CA 0.507 54.522 54.000 0.025 0.000 0.834 128 D CB -0.251 40.561 40.800 0.019 0.000 0.944 128 D HN 0.296 nan 8.370 nan 0.000 0.504 129 G N 0.313 109.022 108.800 -0.152 0.000 2.159 129 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.256 129 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.256 129 G C 0.076 174.817 174.900 -0.264 0.000 0.977 129 G CA -0.118 44.727 45.100 -0.425 0.000 0.652 129 G HN 0.341 nan 8.290 nan 0.000 0.531 130 K N 0.356 120.655 120.400 -0.167 0.000 2.276 130 K HA 0.604 4.922 4.320 -0.003 0.000 0.283 130 K C 0.370 176.873 176.600 -0.161 0.000 1.044 130 K CA -0.348 55.863 56.287 -0.127 0.000 0.944 130 K CB 1.439 33.878 32.500 -0.102 0.000 1.012 130 K HN 0.337 nan 8.250 nan 0.000 0.472 131 I N 2.353 122.845 120.570 -0.130 0.000 2.404 131 I HA 0.368 4.536 4.170 -0.003 0.000 0.293 131 I C 0.270 176.273 176.117 -0.189 0.000 0.992 131 I CA -0.675 60.547 61.300 -0.131 0.000 1.149 131 I CB 1.617 39.593 38.000 -0.041 0.000 1.315 131 I HN 0.383 nan 8.210 nan 0.000 0.446 132 R N 5.137 125.461 120.500 -0.292 0.000 2.744 132 R HA 0.619 4.957 4.340 -0.003 0.000 0.279 132 R C -1.315 174.658 176.300 -0.545 0.000 0.977 132 R CA -0.510 55.349 56.100 -0.401 0.000 0.906 132 R CB 1.979 32.013 30.300 -0.443 0.000 1.197 132 R HN 0.627 nan 8.270 nan 0.000 0.463 133 E N 1.932 121.777 120.200 -0.591 0.000 2.336 133 E HA 0.320 4.668 4.350 -0.003 0.000 0.267 133 E C -1.658 174.488 176.600 -0.757 0.000 0.906 133 E CA -0.831 55.224 56.400 -0.575 0.000 0.781 133 E CB 2.287 31.808 29.700 -0.299 0.000 1.261 133 E HN 0.425 nan 8.360 nan 0.000 0.436 134 Y N 0.717 120.911 120.300 -0.176 0.000 2.326 134 Y HA 0.206 4.754 4.550 -0.003 0.000 0.329 134 Y C 0.019 175.854 175.900 -0.108 0.000 0.973 134 Y CA -1.052 56.979 58.100 -0.116 0.000 1.162 134 Y CB 1.354 39.766 38.460 -0.081 0.000 1.147 134 Y HN 0.244 nan 8.280 nan 0.000 0.456 135 E N 3.793 124.010 120.200 0.029 0.000 2.360 135 E HA 0.163 4.511 4.350 -0.003 0.000 0.269 135 E C -0.316 176.295 176.600 0.019 0.000 1.022 135 E CA -0.196 56.202 56.400 -0.003 0.000 0.887 135 E CB 1.139 30.829 29.700 -0.016 0.000 0.990 135 E HN 0.638 nan 8.360 nan 0.000 0.426 136 L N 5.212 126.435 121.223 -0.001 0.000 2.426 136 L HA 0.063 4.401 4.340 -0.003 0.000 0.271 136 L C -0.791 176.082 176.870 0.005 0.000 1.169 136 L CA -1.235 53.615 54.840 0.018 0.000 0.836 136 L CB 0.164 42.239 42.059 0.027 0.000 1.112 136 L HN 0.357 nan 8.230 nan 0.000 0.465 137 P HA -0.066 nan 4.420 nan 0.000 0.220 137 P C -0.218 177.076 177.300 -0.011 0.000 1.152 137 P CA 0.972 64.066 63.100 -0.010 0.000 0.812 137 P CB 0.287 31.973 31.700 -0.022 0.000 0.792 138 N N 1.194 119.891 118.700 -0.005 0.000 2.419 138 N HA 0.116 4.854 4.740 -0.003 0.000 0.277 138 N C 0.058 175.569 175.510 0.002 0.000 1.006 138 N CA -0.440 52.609 53.050 -0.002 0.000 0.923 138 N CB 1.957 40.443 38.487 -0.001 0.000 1.140 138 N HN 0.077 nan 8.380 nan 0.000 0.488 139 K N 0.740 121.141 120.400 0.002 0.000 2.527 139 K HA 0.022 4.340 4.320 -0.003 0.000 0.278 139 K C 0.796 177.409 176.600 0.022 0.000 0.981 139 K CA 0.669 56.957 56.287 0.001 0.000 1.009 139 K CB 0.136 32.640 32.500 0.008 0.000 0.895 139 K HN 0.746 nan 8.250 nan 0.000 0.493 140 G N 2.478 111.279 108.800 0.001 0.000 2.272 140 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.280 140 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.280 140 G C 0.455 175.456 174.900 0.169 0.000 1.067 140 G CA 0.519 45.670 45.100 0.085 0.000 0.902 140 G HN 0.605 nan 8.290 nan 0.000 0.500 141 S N -1.071 114.655 115.700 0.044 0.000 2.470 141 S HA 0.157 4.625 4.470 -0.003 0.000 0.225 141 S C 0.950 175.668 174.600 0.195 0.000 1.006 141 S CA 0.648 58.916 58.200 0.114 0.000 0.934 141 S CB -0.126 63.119 63.200 0.076 0.000 0.778 141 S HN 0.969 nan 8.310 nan 0.000 0.517 142 Y N 0.764 121.084 120.300 0.032 0.000 3.018 142 Y HA -0.135 4.412 4.550 -0.003 0.000 0.181 142 Y C -2.496 173.433 175.900 0.048 0.000 1.542 142 Y CA -0.635 57.477 58.100 0.020 0.000 0.975 142 Y CB -1.857 36.603 38.460 -0.001 0.000 1.379 142 Y HN 0.209 nan 8.280 nan 0.000 0.423 143 P HA 0.144 nan 4.420 nan 0.000 0.271 143 P C 0.177 177.570 177.300 0.156 0.000 1.216 143 P CA 0.330 63.526 63.100 0.160 0.000 0.771 143 P CB 2.083 33.792 31.700 0.015 0.000 0.864 144 S N 2.166 118.017 115.700 0.251 0.000 3.375 144 S HA 0.362 4.830 4.470 -0.003 0.000 0.178 144 S C 0.059 174.932 174.600 0.456 0.000 0.868 144 S CA -0.033 58.323 58.200 0.260 0.000 1.129 144 S CB -0.309 63.050 63.200 0.265 0.000 1.035 144 S HN 0.309 nan 8.310 nan 0.000 0.840 145 F N 1.379 121.539 119.950 0.350 0.000 2.382 145 F HA 0.606 5.131 4.527 -0.004 0.000 0.331 145 F C 0.091 176.084 175.800 0.321 0.000 1.121 145 F CA -0.422 57.782 58.000 0.339 0.000 1.183 145 F CB 0.615 39.776 39.000 0.269 0.000 1.207 145 F HN 0.186 nan 8.300 nan 0.000 0.555 146 I N 0.886 121.729 120.570 0.456 0.000 2.769 146 I HA 0.565 4.733 4.170 -0.003 0.000 0.298 146 I C -0.916 175.392 176.117 0.319 0.000 1.128 146 I CA 0.063 61.591 61.300 0.380 0.000 1.031 146 I CB 2.264 40.434 38.000 0.284 0.000 1.235 146 I HN 0.576 nan 8.210 nan 0.000 0.423 147 T N 5.842 120.571 114.554 0.291 0.000 2.853 147 T HA 0.447 4.795 4.350 -0.003 0.000 0.311 147 T C -1.821 172.996 174.700 0.194 0.000 1.307 147 T CA -0.476 61.761 62.100 0.229 0.000 1.019 147 T CB 1.417 70.426 68.868 0.234 0.000 1.264 147 T HN 0.481 nan 8.240 nan 0.000 0.497 148 L N 3.266 124.568 121.223 0.132 0.000 2.276 148 L HA 0.754 5.092 4.340 -0.003 0.000 0.286 148 L C 0.757 177.708 176.870 0.134 0.000 1.061 148 L CA 0.284 55.182 54.840 0.098 0.000 0.807 148 L CB 0.492 42.571 42.059 0.035 0.000 1.177 148 L HN 0.775 nan 8.230 nan 0.000 0.429 149 G N 2.112 111.050 108.800 0.231 0.000 2.580 149 G HA2 0.333 4.291 3.960 -0.003 0.000 0.278 149 G HA3 0.333 4.291 3.960 -0.003 0.000 0.278 149 G C 0.687 175.633 174.900 0.077 0.000 1.212 149 G CA 0.140 45.315 45.100 0.125 0.000 0.939 149 G HN 0.846 nan 8.290 nan 0.000 0.513 150 S N -0.847 114.862 115.700 0.014 0.000 2.489 150 S HA -0.104 4.364 4.470 -0.003 0.000 0.228 150 S C 1.355 175.984 174.600 0.049 0.000 0.995 150 S CA 1.274 59.487 58.200 0.023 0.000 0.934 150 S CB -0.004 63.192 63.200 -0.006 0.000 0.771 150 S HN 0.660 nan 8.310 nan 0.000 0.522 151 D N 1.194 121.653 120.400 0.097 0.000 2.328 151 D HA 0.033 4.671 4.640 -0.003 0.000 0.226 151 D C 0.172 176.524 176.300 0.086 0.000 1.066 151 D CA -0.078 53.987 54.000 0.109 0.000 0.861 151 D CB -0.898 40.007 40.800 0.175 0.000 0.912 151 D HN 0.271 nan 8.370 nan 0.000 0.521 152 N N -0.743 118.000 118.700 0.072 0.000 2.800 152 N HA -0.151 4.587 4.740 -0.003 0.000 0.250 152 N C -0.146 175.336 175.510 -0.047 0.000 1.078 152 N CA 1.011 54.068 53.050 0.012 0.000 0.804 152 N CB -1.514 36.972 38.487 -0.001 0.000 1.135 152 N HN 0.552 nan 8.380 nan 0.000 0.565 153 A N 0.237 123.060 122.820 0.004 0.000 2.294 153 A HA 0.708 5.026 4.320 -0.003 0.000 0.330 153 A C 0.262 177.769 177.584 -0.130 0.000 1.133 153 A CA -0.477 51.468 52.037 -0.153 0.000 0.836 153 A CB 0.957 19.827 19.000 -0.217 0.000 1.190 153 A HN 0.101 nan 8.150 nan 0.000 0.492 154 L N 0.501 121.518 121.223 -0.343 0.000 2.292 154 L HA 0.351 4.689 4.340 -0.003 0.000 0.284 154 L C -1.061 175.761 176.870 -0.078 0.000 1.065 154 L CA 0.166 54.889 54.840 -0.194 0.000 0.806 154 L CB 0.528 42.331 42.059 -0.426 0.000 1.175 154 L HN 0.801 nan 8.230 nan 0.000 0.431 155 W N 5.014 126.344 121.300 0.050 0.000 2.632 155 W HA 0.608 5.266 4.660 -0.003 0.000 0.328 155 W C -0.271 176.348 176.519 0.167 0.000 1.044 155 W CA -0.427 56.935 57.345 0.028 0.000 1.225 155 W CB 1.555 31.006 29.460 -0.015 0.000 1.396 155 W HN 0.315 nan 8.180 nan 0.000 0.499 156 F N -0.394 119.678 119.950 0.203 0.000 2.645 156 F HA 0.780 5.305 4.527 -0.003 0.000 0.310 156 F C -0.247 175.622 175.800 0.114 0.000 1.102 156 F CA -1.525 56.574 58.000 0.166 0.000 0.952 156 F CB 0.840 39.913 39.000 0.122 0.000 1.326 156 F HN 0.174 nan 8.300 nan 0.000 0.456 157 T N -1.217 113.523 114.554 0.310 0.000 2.845 157 T HA 0.456 4.804 4.350 -0.003 0.000 0.288 157 T C -0.691 174.159 174.700 0.249 0.000 0.980 157 T CA -0.712 61.475 62.100 0.145 0.000 1.071 157 T CB 1.394 70.353 68.868 0.152 0.000 0.941 157 T HN 0.738 nan 8.240 nan 0.000 0.487 158 E N 2.399 122.674 120.200 0.125 0.000 2.103 158 E HA 0.150 4.498 4.350 -0.003 0.000 0.254 158 E C 0.879 177.551 176.600 0.119 0.000 0.940 158 E CA -0.459 56.040 56.400 0.165 0.000 0.771 158 E CB 0.632 30.407 29.700 0.125 0.000 1.153 158 E HN 0.717 nan 8.360 nan 0.000 0.428 159 N N 2.232 121.024 118.700 0.153 0.000 2.289 159 N HA -0.179 4.559 4.740 -0.003 0.000 0.184 159 N C 0.672 176.230 175.510 0.081 0.000 1.016 159 N CA 1.128 54.243 53.050 0.109 0.000 0.872 159 N CB 0.426 38.977 38.487 0.106 0.000 0.973 159 N HN 0.380 nan 8.380 nan 0.000 0.433 160 Q N -0.264 119.616 119.800 0.133 0.000 2.194 160 Q HA 0.115 4.453 4.340 -0.003 0.000 0.214 160 Q C 0.036 176.097 176.000 0.102 0.000 0.838 160 Q CA 0.002 55.865 55.803 0.100 0.000 0.972 160 Q CB 0.368 29.176 28.738 0.117 0.000 1.131 160 Q HN 0.267 nan 8.270 nan 0.000 0.498 161 N N 1.377 120.130 118.700 0.089 0.000 2.187 161 N HA 0.003 4.741 4.740 -0.003 0.000 0.212 161 N C -0.108 175.413 175.510 0.019 0.000 1.152 161 N CA -0.035 53.046 53.050 0.051 0.000 0.872 161 N CB 0.074 38.590 38.487 0.047 0.000 1.025 161 N HN 0.169 nan 8.380 nan 0.000 0.514 162 N N -0.031 118.681 118.700 0.020 0.000 2.699 162 N HA -0.252 4.487 4.740 -0.003 0.000 0.256 162 N C -1.292 174.200 175.510 -0.030 0.000 0.993 162 N CA 0.643 53.694 53.050 0.002 0.000 0.759 162 N CB -0.856 37.637 38.487 0.010 0.000 0.906 162 N HN 0.348 nan 8.380 nan 0.000 0.541 163 A N 0.816 123.600 122.820 -0.061 0.000 2.606 163 A HA 0.698 5.016 4.320 -0.003 0.000 0.293 163 A C -0.791 176.681 177.584 -0.187 0.000 1.082 163 A CA -0.695 51.280 52.037 -0.104 0.000 0.685 163 A CB 1.273 20.220 19.000 -0.088 0.000 1.284 163 A HN 0.195 nan 8.150 nan 0.000 0.408 164 I N 1.558 122.004 120.570 -0.207 0.000 2.354 164 I HA 0.509 4.677 4.170 -0.003 0.000 0.292 164 I C 0.833 176.785 176.117 -0.275 0.000 0.989 164 I CA -0.172 60.982 61.300 -0.243 0.000 1.188 164 I CB 0.705 38.598 38.000 -0.178 0.000 1.342 164 I HN 0.772 nan 8.210 nan 0.000 0.457 165 G N 5.703 114.057 108.800 -0.743 0.000 2.389 165 G HA2 0.634 4.592 3.960 -0.003 0.000 0.328 165 G HA3 0.634 4.592 3.960 -0.003 0.000 0.328 165 G C -0.602 173.627 174.900 -1.117 0.000 1.133 165 G CA -0.663 43.724 45.100 -1.190 0.000 0.891 165 G HN 0.611 nan 8.290 nan 0.000 0.485 166 R N 1.565 121.552 120.500 -0.856 0.000 2.513 166 R HA 0.600 4.938 4.340 -0.003 0.000 0.301 166 R C -1.706 174.306 176.300 -0.480 0.000 0.968 166 R CA -0.744 54.792 56.100 -0.940 0.000 0.872 166 R CB 1.574 31.093 30.300 -1.301 0.000 1.177 166 R HN 0.475 nan 8.270 nan 0.000 0.444 167 I N 4.254 124.624 120.570 -0.333 0.000 2.478 167 I HA 0.284 4.452 4.170 -0.003 0.000 0.287 167 I C -0.062 175.844 176.117 -0.352 0.000 1.042 167 I CA -0.430 60.728 61.300 -0.236 0.000 1.067 167 I CB 2.145 40.102 38.000 -0.072 0.000 1.233 167 I HN 0.842 nan 8.210 nan 0.000 0.431 168 T N 2.006 116.388 114.554 -0.287 0.000 2.788 168 T HA 0.144 4.492 4.350 -0.003 0.000 0.287 168 T C 1.013 175.592 174.700 -0.203 0.000 1.007 168 T CA -0.353 61.603 62.100 -0.240 0.000 1.005 168 T CB 1.297 70.073 68.868 -0.152 0.000 1.012 168 T HN 0.691 nan 8.240 nan 0.000 0.530 169 E N 0.457 120.585 120.200 -0.120 0.000 2.209 169 E HA -0.171 4.177 4.350 -0.003 0.000 0.196 169 E C 1.994 178.661 176.600 0.111 0.000 0.993 169 E CA 1.606 58.059 56.400 0.088 0.000 0.819 169 E CB -0.378 29.365 29.700 0.072 0.000 0.745 169 E HN 0.809 nan 8.360 nan 0.000 0.477 170 S N -1.348 114.356 115.700 0.006 0.000 2.603 170 S HA 0.157 4.625 4.470 -0.003 0.000 0.220 170 S C 1.389 175.962 174.600 -0.045 0.000 0.967 170 S CA 0.852 59.058 58.200 0.010 0.000 0.920 170 S CB 0.181 63.377 63.200 -0.006 0.000 0.773 170 S HN 0.351 nan 8.310 nan 0.000 0.529 171 G N 0.824 109.489 108.800 -0.225 0.000 2.132 171 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.234 171 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.234 171 G C -0.326 174.414 174.900 -0.267 0.000 0.989 171 G CA 0.034 44.807 45.100 -0.544 0.000 0.676 171 G HN 0.708 nan 8.290 nan 0.000 0.522 172 D N 0.201 120.493 120.400 -0.180 0.000 2.343 172 D HA 0.504 5.142 4.640 -0.003 0.000 0.255 172 D C 0.721 176.922 176.300 -0.165 0.000 1.187 172 D CA -0.247 53.672 54.000 -0.136 0.000 0.875 172 D CB 0.305 41.038 40.800 -0.111 0.000 1.136 172 D HN 0.303 nan 8.370 nan 0.000 0.469 173 I N 3.338 123.826 120.570 -0.137 0.000 2.377 173 I HA 0.304 4.472 4.170 -0.003 0.000 0.293 173 I C -0.080 175.913 176.117 -0.207 0.000 0.987 173 I CA -0.496 60.717 61.300 -0.146 0.000 1.185 173 I CB 2.010 39.973 38.000 -0.062 0.000 1.341 173 I HN 0.306 nan 8.210 nan 0.000 0.455 174 T N 4.864 119.228 114.554 -0.318 0.000 2.876 174 T HA 0.466 4.814 4.350 -0.003 0.000 0.289 174 T C -0.755 173.553 174.700 -0.655 0.000 1.014 174 T CA -0.791 61.032 62.100 -0.462 0.000 0.986 174 T CB 1.864 70.451 68.868 -0.468 0.000 1.021 174 T HN 0.470 nan 8.240 nan 0.000 0.458 175 E N 1.134 120.900 120.200 -0.724 0.000 2.266 175 E HA 0.533 4.881 4.350 -0.003 0.000 0.268 175 E C -1.369 174.733 176.600 -0.831 0.000 0.879 175 E CA -0.688 55.320 56.400 -0.652 0.000 0.762 175 E CB 1.856 31.357 29.700 -0.331 0.000 1.199 175 E HN 0.452 nan 8.360 nan 0.000 0.422 176 F N 1.906 121.774 119.950 -0.137 0.000 2.427 176 F HA 0.346 4.871 4.527 -0.003 0.000 0.348 176 F C 0.493 176.233 175.800 -0.101 0.000 1.125 176 F CA -1.137 56.808 58.000 -0.091 0.000 0.989 176 F CB 1.059 40.028 39.000 -0.052 0.000 1.165 176 F HN -0.032 nan 8.300 nan 0.000 0.442 177 K N 4.072 124.507 120.400 0.059 0.000 2.322 177 K HA 0.345 4.663 4.320 -0.003 0.000 0.283 177 K C -0.083 176.536 176.600 0.032 0.000 1.042 177 K CA -0.180 56.115 56.287 0.014 0.000 0.958 177 K CB 1.364 33.863 32.500 -0.001 0.000 0.984 177 K HN 0.648 nan 8.250 nan 0.000 0.473 178 I N 6.021 126.598 120.570 0.011 0.000 2.496 178 I HA -0.006 4.162 4.170 -0.003 0.000 0.285 178 I C -0.952 175.185 176.117 0.035 0.000 1.080 178 I CA -1.485 59.839 61.300 0.039 0.000 1.404 178 I CB 0.863 38.890 38.000 0.046 0.000 1.403 178 I HN 0.413 nan 8.210 nan 0.000 0.539 179 P HA -0.039 nan 4.420 nan 0.000 0.229 179 P C 0.311 177.614 177.300 0.004 0.000 1.160 179 P CA 0.695 63.800 63.100 0.008 0.000 0.777 179 P CB -0.046 31.647 31.700 -0.012 0.000 0.814 180 T N 3.216 117.779 114.554 0.015 0.000 2.729 180 T HA 0.302 4.650 4.350 -0.003 0.000 0.296 180 T C -2.462 172.250 174.700 0.020 0.000 0.928 180 T CA -1.205 60.903 62.100 0.013 0.000 1.045 180 T CB 0.498 69.376 68.868 0.017 0.000 0.902 180 T HN -0.008 nan 8.240 nan 0.000 0.500 181 P HA 0.269 nan 4.420 nan 0.000 0.268 181 P C 0.131 177.442 177.300 0.017 0.000 1.205 181 P CA -0.003 63.105 63.100 0.013 0.000 0.771 181 P CB 0.354 32.059 31.700 0.008 0.000 0.858 182 A N 2.373 125.204 122.820 0.017 0.000 2.687 182 A HA -0.198 4.120 4.320 -0.003 0.000 0.299 182 A C 1.520 179.119 177.584 0.025 0.000 1.497 182 A CA 1.177 53.224 52.037 0.018 0.000 0.751 182 A CB -2.456 16.551 19.000 0.013 0.000 1.048 182 A HN 0.607 nan 8.150 nan 0.000 0.464 183 S N -0.574 115.148 115.700 0.035 0.000 2.501 183 S HA 0.390 4.858 4.470 -0.003 0.000 0.220 183 S C 1.854 176.489 174.600 0.058 0.000 0.997 183 S CA 1.032 59.262 58.200 0.050 0.000 0.919 183 S CB -0.287 62.956 63.200 0.072 0.000 0.778 183 S HN 2.540 nan 8.310 nan 0.000 0.523 184 G N 3.346 112.175 108.800 0.049 0.000 2.392 184 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.290 184 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.290 184 G C -2.406 172.541 174.900 0.077 0.000 1.032 184 G CA -0.241 44.889 45.100 0.051 0.000 1.269 184 G HN 0.561 nan 8.290 nan 0.000 0.511 185 P HA 0.375 nan 4.420 nan 0.000 0.271 185 P C 0.636 178.001 177.300 0.108 0.000 1.216 185 P CA -0.178 62.990 63.100 0.114 0.000 0.776 185 P CB 2.072 33.786 31.700 0.024 0.000 0.881 186 V N 2.964 122.936 119.914 0.097 0.000 4.822 186 V HA 0.351 4.469 4.120 -0.003 0.000 0.163 186 V C 1.376 177.421 176.094 -0.081 0.000 0.972 186 V CA 0.693 63.033 62.300 0.066 0.000 1.430 186 V CB -0.947 30.873 31.823 -0.005 0.000 2.168 186 V HN 0.663 nan 8.190 nan 0.000 0.434 187 G N 0.635 109.142 108.800 -0.489 0.000 2.484 187 G HA2 0.410 4.368 3.960 -0.003 0.000 0.235 187 G HA3 0.410 4.368 3.960 -0.003 0.000 0.235 187 G C -0.870 173.956 174.900 -0.123 0.000 1.282 187 G CA 0.467 45.123 45.100 -0.740 0.000 0.857 187 G HN 0.399 nan 8.290 nan 0.000 0.571 188 I N 0.053 120.623 120.570 0.000 0.000 2.827 188 I HA 0.711 4.879 4.170 -0.003 0.000 0.298 188 I C -0.450 175.794 176.117 0.211 0.000 1.235 188 I CA -0.534 60.883 61.300 0.196 0.000 1.021 188 I CB 2.605 40.763 38.000 0.262 0.000 1.259 188 I HN 0.729 nan 8.210 nan 0.000 0.427 189 T N 4.443 119.130 114.554 0.222 0.000 2.769 189 T HA 0.313 4.661 4.350 -0.003 0.000 0.306 189 T C -1.686 173.129 174.700 0.192 0.000 1.400 189 T CA -0.699 61.524 62.100 0.205 0.000 1.007 189 T CB 1.656 70.638 68.868 0.189 0.000 1.392 189 T HN 0.643 nan 8.240 nan 0.000 0.500 190 K N 1.283 121.775 120.400 0.154 0.000 2.258 190 K HA 0.588 4.906 4.320 -0.003 0.000 0.284 190 K C 0.490 177.184 176.600 0.156 0.000 1.051 190 K CA -0.461 55.900 56.287 0.124 0.000 0.923 190 K CB 0.469 33.015 32.500 0.078 0.000 1.046 190 K HN 0.713 nan 8.250 nan 0.000 0.474 191 G N 2.643 111.598 108.800 0.258 0.000 2.539 191 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.258 191 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.258 191 G C 0.468 175.414 174.900 0.078 0.000 1.202 191 G CA -0.624 44.556 45.100 0.134 0.000 0.851 191 G HN 0.767 nan 8.290 nan 0.000 0.556 192 N N 0.558 119.261 118.700 0.005 0.000 2.364 192 N HA -0.116 4.622 4.740 -0.003 0.000 0.183 192 N C 1.636 177.169 175.510 0.039 0.000 1.022 192 N CA 1.254 54.317 53.050 0.023 0.000 0.883 192 N CB 0.015 38.503 38.487 0.003 0.000 0.965 192 N HN 0.729 nan 8.380 nan 0.000 0.438 193 D N 0.286 120.726 120.400 0.066 0.000 2.392 193 D HA -0.110 4.528 4.640 -0.003 0.000 0.228 193 D C -0.152 176.193 176.300 0.076 0.000 1.003 193 D CA 0.315 54.368 54.000 0.090 0.000 0.917 193 D CB -0.165 40.725 40.800 0.150 0.000 0.890 193 D HN -0.080 nan 8.370 nan 0.000 0.532 194 D N -1.500 118.940 120.400 0.066 0.000 3.077 194 D HA -0.157 4.481 4.640 -0.003 0.000 0.212 194 D C 0.096 176.364 176.300 -0.053 0.000 1.125 194 D CA 1.095 55.101 54.000 0.009 0.000 0.970 194 D CB -1.452 39.346 40.800 -0.003 0.000 1.110 194 D HN 0.587 nan 8.370 nan 0.000 0.419 195 A N 0.018 122.830 122.820 -0.014 0.000 2.264 195 A HA 0.610 4.928 4.320 -0.003 0.000 0.304 195 A C 0.191 177.679 177.584 -0.160 0.000 1.100 195 A CA -0.462 51.469 52.037 -0.177 0.000 0.839 195 A CB 0.735 19.588 19.000 -0.245 0.000 1.121 195 A HN 0.109 nan 8.150 nan 0.000 0.496 196 L N 0.130 121.121 121.223 -0.387 0.000 2.312 196 L HA 0.351 4.689 4.340 -0.003 0.000 0.281 196 L C -0.955 175.792 176.870 -0.204 0.000 1.070 196 L CA 0.119 54.826 54.840 -0.223 0.000 0.805 196 L CB 0.302 42.134 42.059 -0.378 0.000 1.174 196 L HN 0.787 nan 8.230 nan 0.000 0.434 197 W N 4.411 125.715 121.300 0.006 0.000 2.702 197 W HA 0.615 5.273 4.660 -0.003 0.000 0.331 197 W C -0.197 176.366 176.519 0.073 0.000 1.049 197 W CA -0.434 56.894 57.345 -0.029 0.000 1.230 197 W CB 1.571 30.983 29.460 -0.080 0.000 1.408 197 W HN 0.339 nan 8.180 nan 0.000 0.492 198 F N 0.864 120.872 119.950 0.097 0.000 2.664 198 F HA 0.865 5.390 4.527 -0.003 0.000 0.317 198 F C -0.807 174.977 175.800 -0.027 0.000 1.108 198 F CA -1.873 56.138 58.000 0.019 0.000 0.957 198 F CB 0.548 39.547 39.000 -0.002 0.000 1.365 198 F HN 0.208 nan 8.300 nan 0.000 0.475 199 V N -1.193 118.787 119.914 0.109 0.000 2.667 199 V HA 0.672 4.790 4.120 -0.003 0.000 0.308 199 V C -0.981 175.192 176.094 0.132 0.000 1.048 199 V CA -0.758 61.527 62.300 -0.026 0.000 0.928 199 V CB 1.732 33.496 31.823 -0.099 0.000 1.004 199 V HN 0.895 nan 8.190 nan 0.000 0.444 200 E N 3.054 123.292 120.200 0.063 0.000 2.092 200 E HA 0.401 4.749 4.350 -0.003 0.000 0.271 200 E C 0.405 177.045 176.600 0.067 0.000 0.919 200 E CA -0.346 56.116 56.400 0.104 0.000 0.760 200 E CB 2.374 32.133 29.700 0.099 0.000 1.106 200 E HN 0.801 nan 8.360 nan 0.000 0.408 201 I N 3.428 124.046 120.570 0.081 0.000 2.353 201 I HA -0.201 3.967 4.170 -0.003 0.000 0.248 201 I C 1.167 177.336 176.117 0.086 0.000 1.119 201 I CA 0.887 62.243 61.300 0.093 0.000 1.417 201 I CB 0.355 38.416 38.000 0.101 0.000 1.078 201 I HN 0.574 nan 8.210 nan 0.000 0.421 202 I N 0.407 121.017 120.570 0.067 0.000 2.494 202 I HA 0.003 4.171 4.170 -0.003 0.000 0.250 202 I C 2.622 178.768 176.117 0.050 0.000 1.112 202 I CA 1.306 62.640 61.300 0.057 0.000 1.438 202 I CB -2.190 35.836 38.000 0.042 0.000 1.111 202 I HN 0.231 nan 8.210 nan 0.000 0.431 203 G N 0.687 109.515 108.800 0.047 0.000 2.443 203 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.219 203 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.219 203 G C 0.817 175.731 174.900 0.024 0.000 1.131 203 G CA 0.877 45.998 45.100 0.034 0.000 0.775 203 G HN 0.535 nan 8.290 nan 0.000 0.547 204 N N -1.321 117.396 118.700 0.028 0.000 2.780 204 N HA -0.138 4.600 4.740 -0.003 0.000 0.247 204 N C -0.475 175.030 175.510 -0.008 0.000 1.076 204 N CA 0.909 53.974 53.050 0.025 0.000 0.688 204 N CB -0.902 37.610 38.487 0.041 0.000 0.957 204 N HN 0.524 nan 8.380 nan 0.000 0.551 205 K N -0.083 120.290 120.400 -0.045 0.000 2.482 205 K HA 0.546 4.864 4.320 -0.003 0.000 0.257 205 K C -0.620 175.868 176.600 -0.185 0.000 0.969 205 K CA -0.998 55.236 56.287 -0.088 0.000 0.842 205 K CB 1.457 33.907 32.500 -0.083 0.000 1.359 205 K HN -0.062 nan 8.250 nan 0.000 0.441 206 I N 1.563 122.011 120.570 -0.204 0.000 2.359 206 I HA 0.362 4.530 4.170 -0.003 0.000 0.294 206 I C 0.591 176.529 176.117 -0.299 0.000 0.987 206 I CA -0.285 60.851 61.300 -0.272 0.000 1.225 206 I CB 1.015 38.901 38.000 -0.190 0.000 1.366 206 I HN 0.724 nan 8.210 nan 0.000 0.466 207 G N 5.574 113.881 108.800 -0.821 0.000 2.420 207 G HA2 0.662 4.620 3.960 -0.003 0.000 0.331 207 G HA3 0.662 4.620 3.960 -0.003 0.000 0.331 207 G C -0.768 173.452 174.900 -1.134 0.000 1.168 207 G CA -0.685 43.560 45.100 -1.425 0.000 0.936 207 G HN 0.581 nan 8.290 nan 0.000 0.479 208 R N 1.457 121.443 120.500 -0.857 0.000 2.561 208 R HA 0.641 4.979 4.340 -0.003 0.000 0.297 208 R C -1.676 174.334 176.300 -0.483 0.000 0.969 208 R CA -0.771 54.704 56.100 -1.041 0.000 0.879 208 R CB 1.724 31.195 30.300 -1.381 0.000 1.178 208 R HN 0.481 nan 8.270 nan 0.000 0.445 209 I N 3.916 124.252 120.570 -0.391 0.000 2.478 209 I HA 0.272 4.440 4.170 -0.003 0.000 0.287 209 I C -0.061 175.773 176.117 -0.472 0.000 1.042 209 I CA -0.409 60.707 61.300 -0.307 0.000 1.067 209 I CB 2.127 40.024 38.000 -0.171 0.000 1.233 209 I HN 0.843 nan 8.210 nan 0.000 0.431 210 T N 1.488 115.801 114.554 -0.403 0.000 2.813 210 T HA 0.096 4.444 4.350 -0.003 0.000 0.297 210 T C 1.369 175.809 174.700 -0.433 0.000 1.036 210 T CA 0.196 62.076 62.100 -0.367 0.000 1.044 210 T CB 1.051 69.779 68.868 -0.233 0.000 0.993 210 T HN 0.756 nan 8.240 nan 0.000 0.535 211 T N -1.697 112.659 114.554 -0.330 0.000 3.051 211 T HA -0.065 4.283 4.350 -0.003 0.000 0.269 211 T C 1.764 176.508 174.700 0.074 0.000 1.127 211 T CA 0.780 62.794 62.100 -0.144 0.000 1.107 211 T CB -0.706 68.158 68.868 -0.006 0.000 0.898 211 T HN 0.778 nan 8.240 nan 0.000 0.517 212 S N 0.109 115.772 115.700 -0.062 0.000 2.605 212 S HA 0.493 4.961 4.470 -0.003 0.000 0.217 212 S C 1.727 176.207 174.600 -0.200 0.000 0.958 212 S CA 0.079 58.255 58.200 -0.040 0.000 0.919 212 S CB -0.407 62.777 63.200 -0.027 0.000 0.780 212 S HN 1.124 nan 8.310 nan 0.000 0.507 213 G N 1.048 109.570 108.800 -0.464 0.000 2.141 213 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.231 213 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.231 213 G C -0.378 174.225 174.900 -0.495 0.000 0.984 213 G CA -0.241 44.245 45.100 -1.022 0.000 0.660 213 G HN 0.493 nan 8.290 nan 0.000 0.525 214 E N 0.420 120.443 120.200 -0.295 0.000 2.217 214 E HA 0.421 4.769 4.350 -0.003 0.000 0.279 214 E C 0.683 177.163 176.600 -0.199 0.000 1.068 214 E CA 0.011 56.297 56.400 -0.190 0.000 0.882 214 E CB 0.890 30.502 29.700 -0.146 0.000 1.039 214 E HN 0.511 nan 8.360 nan 0.000 0.418 215 I N 2.546 123.028 120.570 -0.147 0.000 2.392 215 I HA 0.205 4.373 4.170 -0.003 0.000 0.295 215 I C 0.517 176.528 176.117 -0.178 0.000 0.985 215 I CA -0.410 60.814 61.300 -0.127 0.000 1.221 215 I CB 1.495 39.481 38.000 -0.024 0.000 1.366 215 I HN 0.371 nan 8.210 nan 0.000 0.467 216 T N 1.540 115.930 114.554 -0.274 0.000 2.906 216 T HA 0.654 5.002 4.350 -0.003 0.000 0.295 216 T C -0.724 173.606 174.700 -0.617 0.000 1.061 216 T CA -0.952 60.897 62.100 -0.417 0.000 1.000 216 T CB 2.273 70.895 68.868 -0.409 0.000 1.103 216 T HN 0.528 nan 8.240 nan 0.000 0.486 217 E N 0.284 120.004 120.200 -0.801 0.000 2.343 217 E HA 0.626 4.974 4.350 -0.003 0.000 0.270 217 E C -1.648 174.357 176.600 -0.991 0.000 0.895 217 E CA -0.851 55.127 56.400 -0.704 0.000 0.767 217 E CB 2.245 31.734 29.700 -0.351 0.000 1.248 217 E HN 0.598 nan 8.360 nan 0.000 0.440 218 F N 1.064 120.938 119.950 -0.127 0.000 2.536 218 F HA 0.370 4.895 4.527 -0.003 0.000 0.322 218 F C 0.063 175.811 175.800 -0.088 0.000 1.144 218 F CA -1.062 56.889 58.000 -0.082 0.000 0.924 218 F CB 1.509 40.481 39.000 -0.047 0.000 1.181 218 F HN 0.002 nan 8.300 nan 0.000 0.438 219 K N 3.675 124.119 120.400 0.073 0.000 2.350 219 K HA 0.397 4.715 4.320 -0.003 0.000 0.279 219 K C -0.282 176.345 176.600 0.046 0.000 1.027 219 K CA -0.219 56.086 56.287 0.029 0.000 0.969 219 K CB 1.062 33.570 32.500 0.014 0.000 0.954 219 K HN 0.567 nan 8.250 nan 0.000 0.474 220 I N 5.467 126.055 120.570 0.030 0.000 2.496 220 I HA 0.015 4.183 4.170 -0.003 0.000 0.285 220 I C -1.404 174.745 176.117 0.053 0.000 1.080 220 I CA -1.900 59.438 61.300 0.063 0.000 1.404 220 I CB 1.074 39.119 38.000 0.076 0.000 1.403 220 I HN 0.463 nan 8.210 nan 0.000 0.539 221 P HA -0.080 nan 4.420 nan 0.000 0.216 221 P C 0.302 177.612 177.300 0.017 0.000 1.153 221 P CA 1.073 64.183 63.100 0.016 0.000 0.848 221 P CB 0.051 31.744 31.700 -0.011 0.000 0.787 222 T N 2.472 117.042 114.554 0.027 0.000 2.794 222 T HA 0.263 4.611 4.350 -0.003 0.000 0.296 222 T C -2.387 172.337 174.700 0.040 0.000 0.949 222 T CA -1.189 60.926 62.100 0.025 0.000 1.101 222 T CB 0.423 69.303 68.868 0.021 0.000 0.905 222 T HN -0.039 nan 8.240 nan 0.000 0.516 223 P HA 0.167 nan 4.420 nan 0.000 0.272 223 P C 0.127 177.460 177.300 0.054 0.000 1.223 223 P CA -0.396 62.728 63.100 0.039 0.000 0.784 223 P CB 0.312 32.030 31.700 0.030 0.000 0.923 224 N N -0.095 118.645 118.700 0.066 0.000 2.716 224 N HA -0.234 4.504 4.740 -0.003 0.000 0.250 224 N C 0.859 176.437 175.510 0.114 0.000 1.033 224 N CA 1.009 54.113 53.050 0.090 0.000 0.727 224 N CB -1.337 37.200 38.487 0.083 0.000 0.950 224 N HN 0.574 nan 8.380 nan 0.000 0.541 225 A N 0.202 123.092 122.820 0.118 0.000 2.066 225 A HA -0.015 4.303 4.320 -0.003 0.000 0.218 225 A C 1.017 178.730 177.584 0.216 0.000 1.157 225 A CA 0.852 52.974 52.037 0.142 0.000 0.670 225 A CB 0.166 19.255 19.000 0.147 0.000 0.804 225 A HN 0.362 nan 8.150 nan 0.000 0.453 226 R N -1.821 118.817 120.500 0.229 0.000 3.146 226 R HA -0.110 4.228 4.340 -0.003 0.000 0.250 226 R C -2.790 173.708 176.300 0.329 0.000 0.912 226 R CA 0.595 56.874 56.100 0.298 0.000 0.633 226 R CB -2.763 27.840 30.300 0.504 0.000 1.180 226 R HN 0.482 nan 8.270 nan 0.000 0.464 227 P HA 0.037 nan 4.420 nan 0.000 0.271 227 P C 0.302 177.767 177.300 0.276 0.000 1.218 227 P CA 0.082 63.351 63.100 0.282 0.000 0.780 227 P CB 1.082 32.872 31.700 0.150 0.000 0.901 228 H N 2.329 121.520 119.070 0.202 0.000 2.249 228 H HA 0.491 5.046 4.556 -0.003 0.000 0.261 228 H C 0.030 175.360 175.328 0.004 0.000 0.976 228 H CA 0.596 56.732 56.048 0.145 0.000 1.322 228 H CB 0.351 30.248 29.762 0.226 0.000 1.418 228 H HN 0.515 nan 8.280 nan 0.000 0.561 229 A N 0.773 123.634 122.820 0.068 0.000 2.322 229 A HA 0.641 4.959 4.320 -0.003 0.000 0.327 229 A C -1.217 176.429 177.584 0.102 0.000 1.134 229 A CA -0.508 51.480 52.037 -0.081 0.000 0.831 229 A CB 0.844 19.959 19.000 0.191 0.000 1.288 229 A HN 0.463 nan 8.150 nan 0.000 0.472 230 I N -0.297 120.317 120.570 0.072 0.000 2.752 230 I HA 0.660 4.828 4.170 -0.003 0.000 0.295 230 I C -0.688 175.536 176.117 0.180 0.000 1.219 230 I CA 0.120 61.525 61.300 0.174 0.000 1.030 230 I CB 2.403 40.481 38.000 0.129 0.000 1.259 230 I HN 0.769 nan 8.210 nan 0.000 0.423 231 T N 4.653 119.331 114.554 0.207 0.000 2.868 231 T HA 0.784 5.132 4.350 -0.003 0.000 0.306 231 T C -1.044 173.737 174.700 0.136 0.000 1.224 231 T CA -0.191 62.024 62.100 0.191 0.000 1.012 231 T CB 1.469 70.479 68.868 0.236 0.000 1.221 231 T HN 0.795 nan 8.240 nan 0.000 0.499 232 A N 1.647 124.522 122.820 0.093 0.000 2.371 232 A HA 0.738 5.056 4.320 -0.003 0.000 0.257 232 A C 0.918 178.450 177.584 -0.087 0.000 1.089 232 A CA 0.256 52.286 52.037 -0.012 0.000 0.794 232 A CB 0.169 19.169 19.000 0.001 0.000 1.029 232 A HN 1.063 nan 8.150 nan 0.000 0.488 233 G N -0.196 108.464 108.800 -0.234 0.000 2.945 233 G HA2 0.592 4.550 3.960 -0.003 0.000 0.156 233 G HA3 0.592 4.550 3.960 -0.003 0.000 0.156 233 G C 0.309 174.917 174.900 -0.486 0.000 1.375 233 G CA 0.062 44.649 45.100 -0.855 0.000 1.039 233 G HN 1.403 nan 8.290 nan 0.000 0.586 234 A N -1.438 121.219 122.820 -0.273 0.000 2.340 234 A HA 0.635 4.953 4.320 -0.003 0.000 0.268 234 A C 1.334 178.905 177.584 -0.021 0.000 1.100 234 A CA 0.937 52.998 52.037 0.040 0.000 0.803 234 A CB -0.251 18.840 19.000 0.152 0.000 1.043 234 A HN 2.446 nan 8.150 nan 0.000 0.488 235 G N 0.832 109.636 108.800 0.007 0.000 2.651 235 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.315 235 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.315 235 G C 0.597 175.446 174.900 -0.085 0.000 1.258 235 G CA 1.445 46.528 45.100 -0.029 0.000 1.002 235 G HN 1.999 nan 8.290 nan 0.000 0.551 236 I N -0.080 120.413 120.570 -0.128 0.000 3.812 236 I HA 0.386 4.554 4.170 -0.003 0.000 0.320 236 I C 0.151 176.056 176.117 -0.354 0.000 1.276 236 I CA -0.769 60.409 61.300 -0.204 0.000 1.164 236 I CB -0.470 37.432 38.000 -0.163 0.000 1.009 236 I HN 0.145 nan 8.210 nan 0.000 0.431 237 D N 2.035 122.245 120.400 -0.317 0.000 2.443 237 D HA 0.427 5.065 4.640 -0.003 0.000 0.239 237 D C -0.314 175.693 176.300 -0.489 0.000 1.136 237 D CA 0.618 54.355 54.000 -0.439 0.000 0.879 237 D CB 1.040 41.621 40.800 -0.365 0.000 1.195 237 D HN 0.154 nan 8.370 nan 0.000 0.443 238 L N 1.927 122.791 121.223 -0.598 0.000 2.365 238 L HA 0.528 4.867 4.340 -0.003 0.000 0.273 238 L C -0.928 175.761 176.870 -0.302 0.000 1.000 238 L CA -0.744 53.858 54.840 -0.398 0.000 0.819 238 L CB 1.572 43.334 42.059 -0.495 0.000 1.284 238 L HN 0.325 nan 8.230 nan 0.000 0.418 239 W N 3.626 124.873 121.300 -0.087 0.000 2.666 239 W HA 0.704 5.362 4.660 -0.003 0.000 0.334 239 W C -0.654 175.919 176.519 0.090 0.000 1.051 239 W CA -0.423 56.879 57.345 -0.072 0.000 1.224 239 W CB 1.727 31.108 29.460 -0.131 0.000 1.405 239 W HN 0.270 nan 8.180 nan 0.000 0.513 240 F N -0.517 119.530 119.950 0.161 0.000 2.645 240 F HA 0.769 5.294 4.527 -0.003 0.000 0.310 240 F C -0.253 175.595 175.800 0.080 0.000 1.102 240 F CA -1.560 56.501 58.000 0.102 0.000 0.952 240 F CB 0.885 39.913 39.000 0.046 0.000 1.326 240 F HN 0.180 nan 8.300 nan 0.000 0.456 241 T N -1.060 113.659 114.554 0.275 0.000 2.771 241 T HA 0.406 4.754 4.350 -0.003 0.000 0.291 241 T C -0.630 174.242 174.700 0.286 0.000 0.954 241 T CA -0.685 61.514 62.100 0.164 0.000 1.045 241 T CB 1.134 70.130 68.868 0.212 0.000 0.917 241 T HN 0.737 nan 8.240 nan 0.000 0.484 242 E N 2.596 122.888 120.200 0.153 0.000 2.042 242 E HA 0.120 4.468 4.350 -0.003 0.000 0.260 242 E C -0.080 176.616 176.600 0.161 0.000 0.975 242 E CA -0.564 55.957 56.400 0.201 0.000 0.799 242 E CB 0.462 30.233 29.700 0.119 0.000 1.131 242 E HN 0.924 nan 8.360 nan 0.000 0.423 243 W N 4.127 125.473 121.300 0.077 0.000 2.338 243 W HA -0.118 4.540 4.660 -0.003 0.000 0.304 243 W C 1.748 178.283 176.519 0.027 0.000 1.212 243 W CA 1.964 59.319 57.345 0.017 0.000 1.264 243 W CB 0.001 29.491 29.460 0.050 0.000 1.142 243 W HN 0.522 nan 8.180 nan 0.000 0.512 244 G N -0.334 108.563 108.800 0.160 0.000 2.396 244 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.214 244 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.214 244 G C 1.457 176.273 174.900 -0.140 0.000 1.166 244 G CA 0.830 45.900 45.100 -0.050 0.000 0.793 244 G HN 0.403 nan 8.290 nan 0.000 0.533 245 A N 0.099 122.894 122.820 -0.041 0.000 2.218 245 A HA 0.238 4.556 4.320 -0.003 0.000 0.209 245 A C 1.121 178.656 177.584 -0.082 0.000 1.168 245 A CA 0.435 52.446 52.037 -0.044 0.000 0.804 245 A CB -0.198 18.804 19.000 0.004 0.000 0.834 245 A HN 0.248 nan 8.150 nan 0.000 0.482 246 N N -0.043 118.580 118.700 -0.127 0.000 2.714 246 N HA -0.138 4.600 4.740 -0.003 0.000 0.253 246 N C -0.671 174.792 175.510 -0.079 0.000 1.024 246 N CA 1.487 54.466 53.050 -0.118 0.000 0.726 246 N CB -1.084 37.336 38.487 -0.112 0.000 0.908 246 N HN 0.733 nan 8.380 nan 0.000 0.542 247 K N -0.115 120.232 120.400 -0.089 0.000 2.444 247 K HA 0.588 4.906 4.320 -0.003 0.000 0.252 247 K C -0.225 176.258 176.600 -0.196 0.000 0.993 247 K CA -0.942 55.280 56.287 -0.109 0.000 0.847 247 K CB 1.865 34.312 32.500 -0.088 0.000 1.340 247 K HN -0.127 nan 8.250 nan 0.000 0.446 248 I N 1.791 122.230 120.570 -0.219 0.000 2.362 248 I HA 0.280 4.448 4.170 -0.003 0.000 0.289 248 I C 0.582 176.530 176.117 -0.282 0.000 0.994 248 I CA -0.290 60.839 61.300 -0.285 0.000 1.158 248 I CB 0.753 38.567 38.000 -0.309 0.000 1.315 248 I HN 0.723 nan 8.210 nan 0.000 0.451 249 G N 5.944 114.280 108.800 -0.773 0.000 2.451 249 G HA2 0.613 4.571 3.960 -0.003 0.000 0.303 249 G HA3 0.613 4.571 3.960 -0.003 0.000 0.303 249 G C -0.464 173.868 174.900 -0.946 0.000 1.166 249 G CA -0.596 43.809 45.100 -1.157 0.000 0.884 249 G HN 0.598 nan 8.290 nan 0.000 0.514 250 R N 1.710 121.810 120.500 -0.667 0.000 2.515 250 R HA 0.319 4.657 4.340 -0.003 0.000 0.291 250 R C -1.718 174.295 176.300 -0.478 0.000 1.046 250 R CA -0.746 54.881 56.100 -0.788 0.000 0.914 250 R CB 1.546 31.092 30.300 -1.256 0.000 1.191 250 R HN 0.481 nan 8.270 nan 0.000 0.435 251 L N 4.287 125.277 121.223 -0.388 0.000 2.265 251 L HA 0.418 4.756 4.340 -0.003 0.000 0.288 251 L C -0.398 176.170 176.870 -0.503 0.000 1.058 251 L CA 0.287 54.897 54.840 -0.383 0.000 0.809 251 L CB 1.594 43.428 42.059 -0.375 0.000 1.179 251 L HN 0.841 nan 8.230 nan 0.000 0.429 252 T N 1.543 115.851 114.554 -0.410 0.000 2.551 252 T HA 0.388 4.736 4.350 -0.003 0.000 0.249 252 T C -0.336 174.200 174.700 -0.273 0.000 0.851 252 T CA -0.360 61.525 62.100 -0.358 0.000 1.149 252 T CB 1.154 69.827 68.868 -0.325 0.000 1.456 252 T HN 0.578 nan 8.240 nan 0.000 0.514 253 S N 2.579 118.161 115.700 -0.197 0.000 2.552 253 S HA 0.166 4.634 4.470 -0.003 0.000 0.289 253 S C 0.309 174.827 174.600 -0.138 0.000 1.304 253 S CA 0.080 58.192 58.200 -0.146 0.000 1.063 253 S CB -0.241 62.898 63.200 -0.101 0.000 0.848 253 S HN 0.734 nan 8.310 nan 0.000 0.499 254 N N 1.785 120.415 118.700 -0.118 0.000 2.782 254 N HA -0.180 4.558 4.740 -0.003 0.000 0.251 254 N C -0.536 174.897 175.510 -0.127 0.000 1.101 254 N CA 0.764 53.760 53.050 -0.091 0.000 0.764 254 N CB -1.559 36.890 38.487 -0.064 0.000 1.122 254 N HN 0.813 nan 8.380 nan 0.000 0.561 255 N N -1.269 117.293 118.700 -0.230 0.000 2.725 255 N HA -0.204 4.534 4.740 -0.003 0.000 0.249 255 N C -0.323 175.014 175.510 -0.288 0.000 1.103 255 N CA 1.017 53.819 53.050 -0.413 0.000 0.707 255 N CB -1.024 37.114 38.487 -0.583 0.000 1.043 255 N HN 0.470 nan 8.380 nan 0.000 0.553 256 I N 1.296 121.740 120.570 -0.209 0.000 2.428 256 I HA 0.277 4.445 4.170 -0.003 0.000 0.289 256 I C 1.221 177.228 176.117 -0.184 0.000 1.019 256 I CA -0.556 60.652 61.300 -0.152 0.000 1.351 256 I CB 0.683 38.609 38.000 -0.123 0.000 1.412 256 I HN -0.007 nan 8.210 nan 0.000 0.513 257 I N 5.928 126.419 120.570 -0.132 0.000 2.312 257 I HA 0.237 4.405 4.170 -0.003 0.000 0.290 257 I C 0.431 176.445 176.117 -0.171 0.000 1.008 257 I CA -0.458 60.771 61.300 -0.119 0.000 1.226 257 I CB 0.947 38.950 38.000 0.005 0.000 1.371 257 I HN 0.561 nan 8.210 nan 0.000 0.468 258 E N 5.817 125.852 120.200 -0.275 0.000 2.250 258 E HA 0.504 4.852 4.350 -0.003 0.000 0.269 258 E C -0.953 175.356 176.600 -0.485 0.000 1.018 258 E CA -0.756 55.403 56.400 -0.402 0.000 0.873 258 E CB 1.624 31.021 29.700 -0.504 0.000 1.134 258 E HN 0.496 nan 8.360 nan 0.000 0.403 259 E N 0.968 120.816 120.200 -0.587 0.000 2.292 259 E HA 0.297 4.645 4.350 -0.003 0.000 0.272 259 E C -1.518 174.696 176.600 -0.644 0.000 0.881 259 E CA -0.603 55.502 56.400 -0.491 0.000 0.754 259 E CB 1.573 31.122 29.700 -0.253 0.000 1.201 259 E HN 0.382 nan 8.360 nan 0.000 0.425 260 Y N 2.079 122.246 120.300 -0.221 0.000 2.447 260 Y HA 0.264 4.812 4.550 -0.003 0.000 0.325 260 Y C -2.181 173.653 175.900 -0.110 0.000 0.976 260 Y CA -2.480 55.497 58.100 -0.204 0.000 1.280 260 Y CB 1.229 39.471 38.460 -0.364 0.000 1.104 260 Y HN 0.285 nan 8.280 nan 0.000 0.486 261 P HA 0.120 nan 4.420 nan 0.000 0.268 261 P C 0.645 178.006 177.300 0.101 0.000 1.205 261 P CA 0.197 63.328 63.100 0.051 0.000 0.771 261 P CB 1.621 33.347 31.700 0.044 0.000 0.858 262 I N 1.289 121.896 120.570 0.062 0.000 2.406 262 I HA -0.176 3.992 4.170 -0.003 0.000 0.249 262 I C 1.206 177.385 176.117 0.102 0.000 1.122 262 I CA 0.790 62.156 61.300 0.109 0.000 1.431 262 I CB -0.482 37.579 38.000 0.100 0.000 1.087 262 I HN 0.453 nan 8.210 nan 0.000 0.424 263 Q N 0.264 120.101 119.800 0.061 0.000 2.489 263 Q HA -0.172 4.166 4.340 -0.003 0.000 0.259 263 Q C -0.345 175.678 176.000 0.038 0.000 0.934 263 Q CA 0.499 56.330 55.803 0.046 0.000 1.131 263 Q CB -1.734 27.037 28.738 0.054 0.000 1.472 263 Q HN 0.511 nan 8.270 nan 0.000 0.560 264 I N 0.679 121.273 120.570 0.041 0.000 2.493 264 I HA 0.343 4.512 4.170 -0.003 0.000 0.298 264 I C 0.370 176.493 176.117 0.010 0.000 0.998 264 I CA -1.043 60.274 61.300 0.029 0.000 1.137 264 I CB 1.433 39.459 38.000 0.043 0.000 1.310 264 I HN -0.201 nan 8.210 nan 0.000 0.445 265 K N 2.952 123.354 120.400 0.003 0.000 2.205 265 K HA 0.277 4.595 4.320 -0.003 0.000 0.279 265 K C 0.311 176.899 176.600 -0.020 0.000 1.027 265 K CA 0.038 56.317 56.287 -0.013 0.000 0.932 265 K CB 1.227 33.722 32.500 -0.010 0.000 1.032 265 K HN 0.670 nan 8.250 nan 0.000 0.466 266 S N 1.006 116.675 115.700 -0.052 0.000 3.682 266 S HA -0.233 4.235 4.470 -0.003 0.000 0.354 266 S C 1.123 175.682 174.600 -0.069 0.000 1.034 266 S CA 0.736 58.889 58.200 -0.079 0.000 1.084 266 S CB -1.143 62.036 63.200 -0.035 0.000 0.903 266 S HN 0.767 nan 8.310 nan 0.000 0.470 267 A N 0.927 123.706 122.820 -0.068 0.000 1.908 267 A HA 0.022 4.340 4.320 -0.003 0.000 0.218 267 A C 0.879 178.424 177.584 -0.065 0.000 1.181 267 A CA 1.615 53.642 52.037 -0.018 0.000 0.627 267 A CB -0.405 18.611 19.000 0.027 0.000 0.818 267 A HN 0.870 nan 8.150 nan 0.000 0.445 268 E N -0.845 119.216 120.200 -0.232 0.000 2.222 268 E HA -0.137 4.211 4.350 -0.003 0.000 0.189 268 E C -2.471 173.925 176.600 -0.339 0.000 1.415 268 E CA 0.305 56.434 56.400 -0.451 0.000 0.689 268 E CB -1.321 28.183 29.700 -0.327 0.000 1.107 268 E HN 0.542 nan 8.360 nan 0.000 0.350 269 P HA 0.006 nan 4.420 nan 0.000 0.271 269 P C -0.340 176.917 177.300 -0.072 0.000 1.216 269 P CA 0.509 63.609 63.100 0.000 0.000 0.776 269 P CB 0.866 32.611 31.700 0.075 0.000 0.881 270 H N 1.091 120.286 119.070 0.208 0.000 4.112 270 H HA 0.342 4.896 4.556 -0.004 0.000 0.171 270 H C 1.199 176.632 175.328 0.175 0.000 1.324 270 H CA -0.071 55.953 56.048 -0.040 0.000 1.445 270 H CB -0.660 28.913 29.762 -0.314 0.000 1.557 270 H HN 0.491 nan 8.280 nan 0.000 0.421 271 G N 0.639 109.615 108.800 0.295 0.000 2.544 271 G HA2 0.381 4.340 3.960 -0.003 0.000 0.242 271 G HA3 0.381 4.340 3.960 -0.003 0.000 0.242 271 G C -0.727 174.390 174.900 0.361 0.000 1.247 271 G CA -0.070 45.232 45.100 0.338 0.000 0.840 271 G HN 0.366 nan 8.290 nan 0.000 0.578 272 I N -0.195 120.580 120.570 0.342 0.000 2.802 272 I HA 0.597 4.765 4.170 -0.003 0.000 0.298 272 I C -0.890 175.412 176.117 0.309 0.000 1.176 272 I CA -0.696 60.809 61.300 0.342 0.000 1.025 272 I CB 1.968 40.150 38.000 0.303 0.000 1.243 272 I HN 0.744 nan 8.210 nan 0.000 0.424 273 C N 5.644 125.139 119.300 0.324 0.000 3.318 273 C HA 0.709 5.167 4.460 -0.003 0.000 0.322 273 C C -1.905 173.311 174.990 0.376 0.000 1.398 273 C CA -0.592 58.607 59.018 0.301 0.000 1.339 273 C CB 1.899 29.773 27.740 0.224 0.000 1.668 273 C HN 0.674 nan 8.230 nan 0.000 0.462 274 F N 2.685 122.725 119.950 0.150 0.000 2.539 274 F HA 0.501 5.026 4.527 -0.003 0.000 0.318 274 F C 0.217 176.097 175.800 0.135 0.000 1.135 274 F CA -0.825 57.246 58.000 0.118 0.000 0.915 274 F CB 1.469 40.499 39.000 0.050 0.000 1.176 274 F HN 0.716 nan 8.300 nan 0.000 0.440 275 D N 2.144 122.340 120.400 -0.341 0.000 2.368 275 D HA 0.323 4.961 4.640 -0.003 0.000 0.218 275 D C 1.421 177.433 176.300 -0.480 0.000 1.112 275 D CA 0.540 54.384 54.000 -0.261 0.000 0.834 275 D CB 0.426 41.214 40.800 -0.020 0.000 0.953 275 D HN 0.928 nan 8.370 nan 0.000 0.505 276 G N 0.022 108.105 108.800 -1.196 0.000 2.254 276 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.225 276 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.225 276 G C 0.953 175.476 174.900 -0.628 0.000 1.003 276 G CA 0.265 44.889 45.100 -0.793 0.000 0.622 276 G HN 0.399 nan 8.290 nan 0.000 0.507 277 E N -0.894 118.947 120.200 -0.599 0.000 2.564 277 E HA 0.164 4.512 4.350 -0.003 0.000 0.203 277 E C 0.033 176.560 176.600 -0.122 0.000 0.867 277 E CA 0.732 57.017 56.400 -0.191 0.000 1.250 277 E CB 1.019 30.653 29.700 -0.110 0.000 1.215 277 E HN 0.309 nan 8.360 nan 0.000 0.566 278 T N 1.817 116.237 114.554 -0.224 0.000 2.841 278 T HA 0.383 4.731 4.350 -0.003 0.000 0.283 278 T C -0.352 174.302 174.700 -0.076 0.000 1.000 278 T CA -0.523 61.459 62.100 -0.197 0.000 0.977 278 T CB 1.680 70.344 68.868 -0.340 0.000 0.979 278 T HN -0.041 nan 8.240 nan 0.000 0.446 279 I N 3.125 123.613 120.570 -0.137 0.000 2.352 279 I HA 0.279 4.447 4.170 -0.003 0.000 0.290 279 I C -0.770 175.343 176.117 -0.006 0.000 1.036 279 I CA -0.594 60.669 61.300 -0.060 0.000 1.336 279 I CB 0.560 38.247 38.000 -0.522 0.000 1.407 279 I HN 0.654 nan 8.210 nan 0.000 0.497 280 W N 8.297 129.644 121.300 0.078 0.000 2.573 280 W HA 0.556 5.213 4.660 -0.004 0.000 0.326 280 W C -0.375 176.260 176.519 0.192 0.000 1.049 280 W CA -0.583 56.790 57.345 0.047 0.000 1.220 280 W CB 1.318 30.784 29.460 0.009 0.000 1.373 280 W HN 0.286 nan 8.180 nan 0.000 0.507 281 F N 0.718 120.816 119.950 0.247 0.000 2.591 281 F HA 0.879 5.405 4.527 -0.003 0.000 0.309 281 F C -0.475 175.441 175.800 0.192 0.000 1.098 281 F CA -2.111 56.007 58.000 0.197 0.000 0.937 281 F CB 0.657 39.736 39.000 0.131 0.000 1.250 281 F HN 0.398 nan 8.300 nan 0.000 0.447 282 A N 4.912 127.923 122.820 0.318 0.000 2.328 282 A HA 0.746 5.064 4.320 -0.003 0.000 0.284 282 A C -0.552 177.218 177.584 0.310 0.000 1.160 282 A CA -0.534 51.656 52.037 0.256 0.000 0.818 282 A CB 0.459 19.627 19.000 0.281 0.000 1.087 282 A HN 0.880 nan 8.150 nan 0.000 0.504 283 M N 1.287 121.026 119.600 0.232 0.000 2.528 283 M HA 0.247 4.725 4.480 -0.003 0.000 0.321 283 M C 0.977 177.425 176.300 0.246 0.000 1.153 283 M CA -0.584 54.845 55.300 0.215 0.000 0.951 283 M CB 1.906 34.601 32.600 0.159 0.000 1.705 283 M HN 0.917 nan 8.290 nan 0.000 0.451 284 E N 1.452 121.806 120.200 0.257 0.000 2.130 284 E HA -0.162 4.186 4.350 -0.003 0.000 0.196 284 E C 0.910 177.630 176.600 0.199 0.000 0.998 284 E CA 1.784 58.378 56.400 0.324 0.000 0.806 284 E CB -0.116 29.775 29.700 0.319 0.000 0.738 284 E HN 0.791 nan 8.360 nan 0.000 0.459 285 C N 0.347 119.727 119.300 0.133 0.000 2.389 285 C HA 0.317 4.775 4.460 -0.003 0.000 0.416 285 C C 0.052 175.084 174.990 0.070 0.000 1.304 285 C CA -0.487 58.584 59.018 0.089 0.000 1.675 285 C CB -1.575 26.203 27.740 0.063 0.000 1.989 285 C HN 0.320 nan 8.230 nan 0.000 0.591 286 D N 0.866 121.316 120.400 0.083 0.000 2.708 286 D HA -0.159 4.479 4.640 -0.003 0.000 0.236 286 D C 0.017 176.343 176.300 0.043 0.000 1.146 286 D CA 1.366 55.402 54.000 0.060 0.000 0.662 286 D CB -0.390 40.433 40.800 0.038 0.000 1.059 286 D HN 0.755 nan 8.370 nan 0.000 0.428 287 K N -0.208 120.220 120.400 0.047 0.000 2.482 287 K HA 0.585 4.904 4.320 -0.003 0.000 0.257 287 K C -0.366 176.231 176.600 -0.005 0.000 0.969 287 K CA -0.841 55.452 56.287 0.010 0.000 0.842 287 K CB 1.966 34.462 32.500 -0.007 0.000 1.359 287 K HN -0.097 nan 8.250 nan 0.000 0.441 288 I N 1.670 122.210 120.570 -0.050 0.000 2.433 288 I HA 0.349 4.517 4.170 -0.003 0.000 0.292 288 I C 0.500 176.424 176.117 -0.321 0.000 1.001 288 I CA -0.555 60.684 61.300 -0.101 0.000 1.119 288 I CB 1.236 39.272 38.000 0.060 0.000 1.289 288 I HN 0.692 nan 8.210 nan 0.000 0.438 289 G N 5.463 113.779 108.800 -0.807 0.000 2.400 289 G HA2 0.600 4.558 3.960 -0.003 0.000 0.301 289 G HA3 0.600 4.558 3.960 -0.003 0.000 0.301 289 G C -0.538 173.814 174.900 -0.913 0.000 1.154 289 G CA -0.518 43.849 45.100 -1.222 0.000 0.852 289 G HN 0.555 nan 8.290 nan 0.000 0.511 290 K N 1.397 121.456 120.400 -0.568 0.000 2.545 290 K HA 0.391 4.709 4.320 -0.003 0.000 0.252 290 K C -1.339 175.095 176.600 -0.276 0.000 0.948 290 K CA -0.533 55.402 56.287 -0.587 0.000 0.827 290 K CB 2.585 34.621 32.500 -0.773 0.000 1.128 290 K HN 0.347 nan 8.250 nan 0.000 0.429 291 L N 2.796 123.895 121.223 -0.206 0.000 2.343 291 L HA 0.474 4.812 4.340 -0.003 0.000 0.278 291 L C -0.989 175.750 176.870 -0.219 0.000 0.996 291 L CA -0.213 54.555 54.840 -0.120 0.000 0.831 291 L CB 1.722 43.713 42.059 -0.113 0.000 1.232 291 L HN 0.696 nan 8.230 nan 0.000 0.413 292 T N 5.173 119.657 114.554 -0.116 0.000 2.881 292 T HA 0.455 4.803 4.350 -0.003 0.000 0.291 292 T C -0.325 174.381 174.700 0.011 0.000 0.990 292 T CA -0.631 61.414 62.100 -0.091 0.000 0.976 292 T CB 0.868 69.669 68.868 -0.112 0.000 0.970 292 T HN 0.464 nan 8.240 nan 0.000 0.438 293 L N 6.065 127.308 121.223 0.034 0.000 2.462 293 L HA 0.178 4.516 4.340 -0.003 0.000 0.272 293 L C 0.967 177.885 176.870 0.080 0.000 1.166 293 L CA -0.624 54.277 54.840 0.103 0.000 0.880 293 L CB 0.361 42.502 42.059 0.137 0.000 1.142 293 L HN 0.687 nan 8.230 nan 0.000 0.473 294 I N 1.648 122.268 120.570 0.084 0.000 2.947 294 I HA 0.102 4.270 4.170 -0.003 0.000 0.263 294 I C 0.779 176.927 176.117 0.051 0.000 1.130 294 I CA 1.064 62.392 61.300 0.047 0.000 1.448 294 I CB -0.262 37.751 38.000 0.022 0.000 1.222 294 I HN 0.567 nan 8.210 nan 0.000 0.453 295 K N 0.000 120.440 120.400 0.067 0.000 2.780 295 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 295 K CA 0.000 56.327 56.287 0.067 0.000 0.838 295 K CB 0.000 32.530 32.500 0.049 0.000 1.064 295 K HN 0.000 nan 8.250 nan 0.000 0.543