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 2qc8_1_B DATA FIRST_RESID 10 DATA SEQUENCE NKGIKQVYMS LPQGEKVQAM YIWIDGTGEG LRCKTRTLDS EPKCVEELPE DATA SEQUENCE WNFDGSSTLQ SEGSNSDMYL VPAAMFRDPF RKDPNKLVLC EVFKYNRRPA DATA SEQUENCE ETNLRHTCKR IMDMVSNQHP WFGMEQEYTL MGTDGHPFGW PSNGFPGPQG DATA SEQUENCE PYYCGVGADR AYGRDIVEAH YRACLYAGVK IAGTNAEVMP AQWEFQIGPC DATA SEQUENCE EGISMGDHLW VARFILHRVC EDFGVIATFD PKPIPGNWNG AGCHTNFSTK DATA SEQUENCE AMREENGLKY IEEAIEKLSK RHQYHIRAYD PKGGLDNARR LTGFHETSNI DATA SEQUENCE NDFSAGVANR SASIRIPRTV GQEKKGYFED RRPSANCDPF SVTEALIRTC DATA SEQUENCE LLNETG 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.500 175.510 -0.016 0.000 1.280 10 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 10 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 11 K N 1.290 121.668 120.400 -0.037 0.000 2.288 11 K HA 0.022 4.363 4.320 0.035 0.000 0.201 11 K C 1.670 178.257 176.600 -0.021 0.000 1.048 11 K CA 0.997 57.257 56.287 -0.045 0.000 0.956 11 K CB -0.231 32.213 32.500 -0.094 0.000 0.746 11 K HN 0.684 nan 8.250 nan 0.000 0.461 12 G N 2.013 110.806 108.800 -0.013 0.000 2.404 12 G HA2 -0.207 3.775 3.960 0.035 0.000 0.215 12 G HA3 -0.207 3.775 3.960 0.035 0.000 0.215 12 G C 1.667 176.578 174.900 0.019 0.000 1.174 12 G CA 0.521 45.619 45.100 -0.003 0.000 0.780 12 G HN 0.180 nan 8.290 nan 0.000 0.537 13 I N 0.767 121.360 120.570 0.039 0.000 2.151 13 I HA -0.229 3.962 4.170 0.035 0.000 0.243 13 I C 2.660 178.882 176.117 0.175 0.000 1.080 13 I CA 1.761 63.118 61.300 0.096 0.000 1.339 13 I CB -0.209 37.858 38.000 0.111 0.000 1.039 13 I HN 0.141 nan 8.210 nan 0.000 0.409 14 K N 0.590 121.059 120.400 0.115 0.000 2.063 14 K HA -0.290 4.051 4.320 0.035 0.000 0.208 14 K C 2.273 178.956 176.600 0.138 0.000 1.048 14 K CA 1.729 58.094 56.287 0.130 0.000 0.928 14 K CB -0.066 32.455 32.500 0.035 0.000 0.713 14 K HN 0.125 nan 8.250 nan 0.000 0.442 15 Q N 0.540 120.379 119.800 0.066 0.000 2.167 15 Q HA -0.073 4.289 4.340 0.035 0.000 0.202 15 Q C 1.777 177.792 176.000 0.025 0.000 0.970 15 Q CA 1.199 57.022 55.803 0.034 0.000 0.855 15 Q CB -0.031 28.708 28.738 0.002 0.000 0.911 15 Q HN 0.189 nan 8.270 nan 0.000 0.438 16 V N 0.022 119.938 119.914 0.003 0.000 2.287 16 V HA -0.291 3.850 4.120 0.035 0.000 0.248 16 V C 1.702 177.734 176.094 -0.103 0.000 1.053 16 V CA 2.028 64.278 62.300 -0.084 0.000 1.027 16 V CB -0.754 30.966 31.823 -0.170 0.000 0.646 16 V HN 0.395 nan 8.190 nan 0.000 0.447 17 Y N -1.251 119.045 120.300 -0.006 0.000 2.242 17 Y HA -0.157 4.415 4.550 0.035 0.000 0.291 17 Y C 2.520 178.421 175.900 0.002 0.000 1.137 17 Y CA 1.205 59.305 58.100 -0.001 0.000 1.181 17 Y CB -0.328 38.131 38.460 -0.001 0.000 0.989 17 Y HN 0.157 nan 8.280 nan 0.000 0.527 18 M N -1.083 118.603 119.600 0.144 0.000 2.476 18 M HA -0.102 4.400 4.480 0.035 0.000 0.262 18 M C 1.873 178.200 176.300 0.045 0.000 1.079 18 M CA 0.957 56.307 55.300 0.084 0.000 1.104 18 M CB -1.019 31.619 32.600 0.062 0.000 1.409 18 M HN 0.100 nan 8.290 nan 0.000 0.467 19 S N 0.609 116.323 115.700 0.023 0.000 2.453 19 S HA 0.113 4.604 4.470 0.035 0.000 0.231 19 S C 0.983 175.586 174.600 0.006 0.000 1.005 19 S CA 0.062 58.265 58.200 0.004 0.000 0.949 19 S CB -0.273 62.917 63.200 -0.017 0.000 0.774 19 S HN 0.408 nan 8.310 nan 0.000 0.510 20 L N 3.708 124.939 121.223 0.013 0.000 2.559 20 L HA 0.099 4.460 4.340 0.035 0.000 0.274 20 L C -2.108 174.777 176.870 0.025 0.000 1.205 20 L CA -1.307 53.542 54.840 0.015 0.000 0.907 20 L CB -0.384 41.696 42.059 0.035 0.000 1.153 20 L HN 0.051 nan 8.230 nan 0.000 0.490 21 P HA -0.004 nan 4.420 nan 0.000 0.267 21 P C -0.230 177.086 177.300 0.028 0.000 1.205 21 P CA -0.267 62.846 63.100 0.021 0.000 0.765 21 P CB 0.649 32.358 31.700 0.015 0.000 0.828 22 Q N 2.226 122.046 119.800 0.032 0.000 2.402 22 Q HA 0.259 4.620 4.340 0.035 0.000 0.206 22 Q C 0.871 176.888 176.000 0.029 0.000 0.919 22 Q CA 0.346 56.170 55.803 0.036 0.000 0.923 22 Q CB -0.049 28.715 28.738 0.043 0.000 1.048 22 Q HN 0.558 nan 8.270 nan 0.000 0.515 23 G N 0.863 109.677 108.800 0.024 0.000 2.527 23 G HA2 -0.340 3.641 3.960 0.035 0.000 0.227 23 G HA3 -0.340 3.641 3.960 0.035 0.000 0.227 23 G C 0.230 175.141 174.900 0.019 0.000 1.291 23 G CA 0.061 45.173 45.100 0.019 0.000 0.904 23 G HN 0.160 nan 8.290 nan 0.000 0.577 24 E N 0.905 121.114 120.200 0.015 0.000 2.208 24 E HA 0.076 4.447 4.350 0.035 0.000 0.193 24 E C 1.205 177.813 176.600 0.013 0.000 0.988 24 E CA 1.525 57.932 56.400 0.012 0.000 0.828 24 E CB -0.154 29.550 29.700 0.008 0.000 0.763 24 E HN 0.615 nan 8.360 nan 0.000 0.478 25 K N 0.789 121.198 120.400 0.015 0.000 2.258 25 K HA 0.425 4.766 4.320 0.035 0.000 0.264 25 K C -0.034 176.580 176.600 0.024 0.000 1.007 25 K CA -0.162 56.134 56.287 0.014 0.000 0.941 25 K CB 1.559 34.066 32.500 0.013 0.000 0.966 25 K HN 0.027 nan 8.250 nan 0.000 0.480 26 V N 2.071 121.999 119.914 0.024 0.000 2.735 26 V HA 0.217 4.358 4.120 0.035 0.000 0.310 26 V C -0.343 175.778 176.094 0.045 0.000 1.061 26 V CA -0.991 61.332 62.300 0.037 0.000 0.913 26 V CB 1.943 33.786 31.823 0.033 0.000 1.005 26 V HN 0.624 nan 8.190 nan 0.000 0.428 27 Q N 2.207 122.048 119.800 0.068 0.000 2.257 27 Q HA 0.741 5.102 4.340 0.035 0.000 0.255 27 Q C -0.364 175.708 176.000 0.119 0.000 0.920 27 Q CA -0.352 55.505 55.803 0.090 0.000 0.927 27 Q CB 1.946 30.747 28.738 0.104 0.000 1.229 27 Q HN 0.923 nan 8.270 nan 0.000 0.433 28 A N 3.474 126.384 122.820 0.150 0.000 2.332 28 A HA 0.523 4.864 4.320 0.035 0.000 0.300 28 A C -0.947 176.855 177.584 0.364 0.000 1.153 28 A CA -0.626 51.546 52.037 0.226 0.000 0.764 28 A CB 0.736 19.889 19.000 0.256 0.000 1.174 28 A HN 0.831 nan 8.150 nan 0.000 0.467 29 M N 3.519 123.305 119.600 0.310 0.000 2.063 29 M HA 0.490 4.992 4.480 0.035 0.000 0.348 29 M C -1.764 174.738 176.300 0.338 0.000 1.180 29 M CA -0.372 55.123 55.300 0.325 0.000 1.059 29 M CB 0.195 32.919 32.600 0.207 0.000 1.544 29 M HN 0.631 nan 8.290 nan 0.000 0.447 30 Y N 5.580 126.034 120.300 0.257 0.000 2.327 30 Y HA 0.456 5.026 4.550 0.034 0.000 0.336 30 Y C -0.278 175.757 175.900 0.224 0.000 1.035 30 Y CA -0.369 57.902 58.100 0.284 0.000 1.165 30 Y CB 0.596 39.336 38.460 0.467 0.000 1.181 30 Y HN 0.559 nan 8.280 nan 0.000 0.494 31 I N 4.180 124.845 120.570 0.160 0.000 2.493 31 I HA 0.460 4.651 4.170 0.035 0.000 0.298 31 I C -0.849 175.363 176.117 0.158 0.000 0.998 31 I CA -0.651 60.594 61.300 -0.093 0.000 1.137 31 I CB 1.245 38.981 38.000 -0.440 0.000 1.310 31 I HN 0.726 nan 8.210 nan 0.000 0.445 32 W N 4.829 125.984 121.300 -0.242 0.000 3.025 32 W HA 0.771 5.453 4.660 0.036 0.000 0.343 32 W C -2.193 174.139 176.519 -0.311 0.000 1.246 32 W CA -1.001 56.182 57.345 -0.268 0.000 1.178 32 W CB 0.326 29.605 29.460 -0.301 0.000 1.463 32 W HN 0.104 nan 8.180 nan 0.000 0.578 33 I N 3.165 123.645 120.570 -0.149 0.000 2.385 33 I HA 0.210 4.401 4.170 0.035 0.000 0.294 33 I C 0.346 176.419 176.117 -0.074 0.000 0.988 33 I CA -0.301 60.826 61.300 -0.288 0.000 1.265 33 I CB 0.764 38.497 38.000 -0.446 0.000 1.388 33 I HN 0.523 nan 8.210 nan 0.000 0.480 34 D N 3.903 124.238 120.400 -0.107 0.000 2.507 34 D HA 0.201 4.862 4.640 0.035 0.000 0.280 34 D C 1.316 177.649 176.300 0.055 0.000 1.219 34 D CA -0.534 53.472 54.000 0.010 0.000 1.085 34 D CB 0.207 40.971 40.800 -0.059 0.000 1.134 34 D HN 0.524 nan 8.370 nan 0.000 0.583 35 G N -1.958 106.891 108.800 0.082 0.000 2.598 35 G HA2 -0.128 3.853 3.960 0.035 0.000 0.215 35 G HA3 -0.128 3.853 3.960 0.035 0.000 0.215 35 G C 1.274 176.207 174.900 0.055 0.000 1.131 35 G CA 1.192 46.338 45.100 0.076 0.000 0.785 35 G HN 0.676 nan 8.290 nan 0.000 0.539 36 T N -3.094 111.486 114.554 0.043 0.000 3.088 36 T HA 0.324 4.695 4.350 0.035 0.000 0.259 36 T C 2.099 176.839 174.700 0.068 0.000 1.122 36 T CA 0.993 63.121 62.100 0.047 0.000 1.095 36 T CB -0.025 68.865 68.868 0.037 0.000 0.930 36 T HN 1.161 nan 8.240 nan 0.000 0.508 37 G N 1.022 109.862 108.800 0.067 0.000 2.189 37 G HA2 -0.300 3.681 3.960 0.035 0.000 0.267 37 G HA3 -0.300 3.681 3.960 0.035 0.000 0.267 37 G C 0.664 175.677 174.900 0.189 0.000 0.975 37 G CA 0.714 45.877 45.100 0.104 0.000 0.644 37 G HN 0.598 nan 8.290 nan 0.000 0.537 38 E N -0.808 119.492 120.200 0.167 0.000 2.399 38 E HA 0.249 4.620 4.350 0.035 0.000 0.206 38 E C 1.540 178.276 176.600 0.227 0.000 0.812 38 E CA 0.201 56.764 56.400 0.271 0.000 1.138 38 E CB 0.548 30.361 29.700 0.190 0.000 1.140 38 E HN 0.422 nan 8.360 nan 0.000 0.536 39 G N 1.740 110.579 108.800 0.064 0.000 2.370 39 G HA2 0.456 4.437 3.960 0.035 0.000 0.272 39 G HA3 0.456 4.437 3.960 0.035 0.000 0.272 39 G C -0.457 174.372 174.900 -0.118 0.000 1.208 39 G CA -0.336 44.745 45.100 -0.031 0.000 0.856 39 G HN -0.066 nan 8.290 nan 0.000 0.500 40 L N 2.298 123.456 121.223 -0.109 0.000 2.357 40 L HA 0.616 4.977 4.340 0.035 0.000 0.273 40 L C 0.458 177.127 176.870 -0.334 0.000 1.080 40 L CA -0.798 53.937 54.840 -0.175 0.000 0.803 40 L CB 1.250 43.382 42.059 0.121 0.000 1.174 40 L HN 0.366 nan 8.230 nan 0.000 0.443 41 R N 1.442 121.533 120.500 -0.681 0.000 2.837 41 R HA 0.762 5.123 4.340 0.035 0.000 0.271 41 R C -1.251 174.359 176.300 -1.149 0.000 0.993 41 R CA -0.590 54.908 56.100 -1.004 0.000 0.931 41 R CB 1.995 31.293 30.300 -1.670 0.000 1.206 41 R HN 0.883 nan 8.270 nan 0.000 0.474 42 C N -0.712 118.107 119.300 -0.802 0.000 3.285 42 C HA 0.842 5.323 4.460 0.035 0.000 0.325 42 C C -1.451 173.498 174.990 -0.068 0.000 1.304 42 C CA -0.945 57.838 59.018 -0.391 0.000 1.319 42 C CB 2.060 29.698 27.740 -0.169 0.000 1.640 42 C HN 0.982 nan 8.230 nan 0.000 0.477 43 K N 0.628 121.142 120.400 0.189 0.000 2.597 43 K HA 0.777 5.118 4.320 0.035 0.000 0.282 43 K C -1.284 175.547 176.600 0.384 0.000 0.975 43 K CA -0.287 56.133 56.287 0.223 0.000 0.867 43 K CB 1.523 34.111 32.500 0.147 0.000 1.465 43 K HN 0.727 nan 8.250 nan 0.000 0.417 44 T N 1.543 116.314 114.554 0.361 0.000 2.829 44 T HA 0.516 4.888 4.350 0.035 0.000 0.280 44 T C -0.903 173.997 174.700 0.332 0.000 0.999 44 T CA -0.963 61.348 62.100 0.351 0.000 0.983 44 T CB 0.901 69.898 68.868 0.215 0.000 0.968 44 T HN 0.664 nan 8.240 nan 0.000 0.446 45 R N 0.642 121.200 120.500 0.098 0.000 2.803 45 R HA 0.704 5.066 4.340 0.035 0.000 0.276 45 R C -1.120 175.132 176.300 -0.080 0.000 0.978 45 R CA -0.808 55.190 56.100 -0.170 0.000 0.939 45 R CB 0.834 30.651 30.300 -0.806 0.000 1.179 45 R HN 0.426 nan 8.270 nan 0.000 0.472 46 T N 3.275 117.781 114.554 -0.080 0.000 2.806 46 T HA 0.365 4.736 4.350 0.035 0.000 0.290 46 T C 0.169 174.826 174.700 -0.072 0.000 0.966 46 T CA -0.492 61.583 62.100 -0.041 0.000 1.060 46 T CB 0.586 69.440 68.868 -0.023 0.000 0.927 46 T HN 0.317 nan 8.240 nan 0.000 0.485 47 L N 2.103 123.302 121.223 -0.039 0.000 2.332 47 L HA 0.488 4.849 4.340 0.035 0.000 0.269 47 L C 0.917 177.775 176.870 -0.021 0.000 1.016 47 L CA -0.990 53.827 54.840 -0.040 0.000 0.809 47 L CB 1.020 43.068 42.059 -0.018 0.000 1.280 47 L HN 0.474 nan 8.230 nan 0.000 0.447 48 D N -0.525 119.862 120.400 -0.022 0.000 2.249 48 D HA 0.005 4.666 4.640 0.035 0.000 0.205 48 D C 0.576 176.873 176.300 -0.005 0.000 0.962 48 D CA 0.756 54.748 54.000 -0.013 0.000 0.860 48 D CB 0.428 41.218 40.800 -0.016 0.000 0.955 48 D HN 0.586 nan 8.370 nan 0.000 0.505 49 S N -1.212 114.486 115.700 -0.004 0.000 2.776 49 S HA 0.320 4.811 4.470 0.035 0.000 0.292 49 S C -0.702 173.901 174.600 0.005 0.000 1.187 49 S CA -1.025 57.176 58.200 0.001 0.000 0.834 49 S CB 2.435 65.634 63.200 -0.001 0.000 1.199 49 S HN -0.062 nan 8.310 nan 0.000 0.514 50 E N 2.076 122.279 120.200 0.006 0.000 2.259 50 E HA 0.405 4.776 4.350 0.035 0.000 0.281 50 E C -2.331 174.269 176.600 0.000 0.000 1.037 50 E CA -2.157 54.247 56.400 0.007 0.000 0.854 50 E CB 0.597 30.301 29.700 0.007 0.000 1.051 50 E HN 0.388 nan 8.360 nan 0.000 0.409 51 P HA 0.162 nan 4.420 nan 0.000 0.278 51 P C -0.497 176.793 177.300 -0.017 0.000 1.238 51 P CA -0.372 62.724 63.100 -0.007 0.000 0.794 51 P CB 1.242 32.938 31.700 -0.006 0.000 0.955 52 K N 0.493 120.881 120.400 -0.020 0.000 2.379 52 K HA 0.168 4.509 4.320 0.035 0.000 0.194 52 K C 0.323 176.901 176.600 -0.038 0.000 1.031 52 K CA 0.498 56.769 56.287 -0.027 0.000 1.037 52 K CB -0.365 32.122 32.500 -0.021 0.000 0.824 52 K HN 0.742 nan 8.250 nan 0.000 0.516 53 C N -5.393 113.883 119.300 -0.040 0.000 3.275 53 C HA 0.264 4.745 4.460 0.035 0.000 0.340 53 C C 1.466 176.424 174.990 -0.052 0.000 1.366 53 C CA -1.202 57.784 59.018 -0.054 0.000 1.227 53 C CB 0.463 28.176 27.740 -0.044 0.000 1.512 53 C HN -0.097 nan 8.230 nan 0.000 0.461 54 V N 1.159 121.032 119.914 -0.068 0.000 2.453 54 V HA -0.173 3.968 4.120 0.035 0.000 0.252 54 V C 2.264 178.339 176.094 -0.033 0.000 1.068 54 V CA 2.936 65.198 62.300 -0.063 0.000 1.070 54 V CB -0.577 31.202 31.823 -0.073 0.000 0.664 54 V HN 0.986 nan 8.190 nan 0.000 0.461 55 E N -0.047 120.140 120.200 -0.023 0.000 2.338 55 E HA -0.153 4.218 4.350 0.035 0.000 0.197 55 E C 1.997 178.595 176.600 -0.002 0.000 1.007 55 E CA 1.064 57.459 56.400 -0.008 0.000 0.849 55 E CB -0.115 29.581 29.700 -0.008 0.000 0.774 55 E HN 0.729 nan 8.360 nan 0.000 0.506 56 E N -0.102 120.094 120.200 -0.007 0.000 2.489 56 E HA 0.052 4.424 4.350 0.035 0.000 0.193 56 E C -0.110 176.498 176.600 0.012 0.000 1.057 56 E CA -0.122 56.278 56.400 -0.000 0.000 0.866 56 E CB 0.225 29.921 29.700 -0.006 0.000 0.916 56 E HN 0.233 nan 8.360 nan 0.000 0.500 57 L N 3.176 124.409 121.223 0.017 0.000 2.331 57 L HA 0.208 4.569 4.340 0.035 0.000 0.278 57 L C -2.013 174.916 176.870 0.098 0.000 1.106 57 L CA -2.013 52.859 54.840 0.054 0.000 0.824 57 L CB 0.194 42.255 42.059 0.004 0.000 1.142 57 L HN -0.134 nan 8.230 nan 0.000 0.443 58 P HA 0.138 nan 4.420 nan 0.000 0.274 58 P C -0.574 176.857 177.300 0.218 0.000 1.231 58 P CA -0.539 62.624 63.100 0.106 0.000 0.790 58 P CB 0.597 32.303 31.700 0.010 0.000 0.951 59 E N 0.276 120.587 120.200 0.186 0.000 2.438 59 E HA 0.041 4.412 4.350 0.035 0.000 0.261 59 E C -0.654 176.137 176.600 0.319 0.000 1.103 59 E CA 0.511 57.072 56.400 0.267 0.000 0.959 59 E CB 0.343 30.163 29.700 0.200 0.000 0.958 59 E HN 0.446 nan 8.360 nan 0.000 0.447 60 W N 1.076 122.442 121.300 0.111 0.000 3.305 60 W HA 0.306 4.986 4.660 0.033 0.000 0.398 60 W C -1.283 175.216 176.519 -0.032 0.000 1.077 60 W CA -0.363 56.953 57.345 -0.049 0.000 1.137 60 W CB 0.573 29.851 29.460 -0.304 0.000 1.501 60 W HN 0.690 nan 8.180 nan 0.000 0.612 61 N N 0.566 119.143 118.700 -0.205 0.000 3.046 61 N HA 0.526 5.287 4.740 0.035 0.000 0.243 61 N C -1.579 173.600 175.510 -0.552 0.000 1.452 61 N CA -0.442 52.403 53.050 -0.343 0.000 0.882 61 N CB 2.524 40.812 38.487 -0.332 0.000 1.425 61 N HN 0.363 nan 8.380 nan 0.000 0.517 62 F N -1.868 117.720 119.950 -0.603 0.000 2.715 62 F HA 0.500 5.047 4.527 0.032 0.000 0.318 62 F C -1.202 174.422 175.800 -0.293 0.000 1.141 62 F CA -1.061 56.626 58.000 -0.522 0.000 0.950 62 F CB 0.912 39.519 39.000 -0.655 0.000 1.374 62 F HN 0.302 nan 8.300 nan 0.000 0.477 63 D N 0.979 121.317 120.400 -0.103 0.000 2.402 63 D HA 0.266 4.927 4.640 0.035 0.000 0.235 63 D C 1.227 177.485 176.300 -0.070 0.000 1.226 63 D CA 0.337 54.256 54.000 -0.136 0.000 0.918 63 D CB 1.101 41.899 40.800 -0.005 0.000 1.043 63 D HN 0.848 nan 8.370 nan 0.000 0.506 64 G N 2.187 110.742 108.800 -0.408 0.000 2.471 64 G HA2 -0.231 3.750 3.960 0.035 0.000 0.219 64 G HA3 -0.231 3.750 3.960 0.035 0.000 0.219 64 G C 1.431 176.342 174.900 0.019 0.000 1.125 64 G CA 0.877 45.873 45.100 -0.174 0.000 0.775 64 G HN 0.534 nan 8.290 nan 0.000 0.548 65 S N -0.329 115.355 115.700 -0.026 0.000 2.522 65 S HA 0.087 4.578 4.470 0.035 0.000 0.227 65 S C 1.921 176.543 174.600 0.037 0.000 0.986 65 S CA 1.165 59.364 58.200 -0.002 0.000 0.929 65 S CB 0.071 63.251 63.200 -0.034 0.000 0.769 65 S HN 0.099 nan 8.310 nan 0.000 0.529 66 S N 1.141 116.889 115.700 0.079 0.000 2.540 66 S HA 0.163 4.654 4.470 0.035 0.000 0.218 66 S C 1.187 175.857 174.600 0.117 0.000 0.977 66 S CA 0.432 58.682 58.200 0.084 0.000 0.918 66 S CB 0.526 63.774 63.200 0.080 0.000 0.806 66 S HN 0.876 nan 8.310 nan 0.000 0.496 67 T N -0.912 113.749 114.554 0.179 0.000 3.231 67 T HA 0.407 4.779 4.350 0.035 0.000 0.292 67 T C 0.495 175.283 174.700 0.146 0.000 1.001 67 T CA -0.322 61.890 62.100 0.186 0.000 0.920 67 T CB -0.327 68.754 68.868 0.355 0.000 1.140 67 T HN 0.158 nan 8.240 nan 0.000 0.525 68 L N 0.320 121.606 121.223 0.105 0.000 3.730 68 L HA -0.226 4.135 4.340 0.035 0.000 0.410 68 L C 0.622 177.544 176.870 0.088 0.000 1.234 68 L CA 0.775 55.660 54.840 0.075 0.000 0.911 68 L CB -1.437 40.656 42.059 0.056 0.000 1.942 68 L HN 0.543 nan 8.230 nan 0.000 0.860 69 Q N -1.440 118.422 119.800 0.104 0.000 2.126 69 Q HA 0.216 4.577 4.340 0.035 0.000 0.233 69 Q C 0.393 176.424 176.000 0.051 0.000 0.788 69 Q CA 0.674 56.538 55.803 0.102 0.000 0.968 69 Q CB 1.443 30.293 28.738 0.187 0.000 1.163 69 Q HN 0.634 nan 8.270 nan 0.000 0.471 70 S N -0.924 114.785 115.700 0.015 0.000 2.655 70 S HA 0.370 4.861 4.470 0.035 0.000 0.266 70 S C -1.483 173.090 174.600 -0.045 0.000 1.149 70 S CA -1.108 57.077 58.200 -0.025 0.000 0.818 70 S CB 1.597 64.762 63.200 -0.060 0.000 1.130 70 S HN -0.033 nan 8.310 nan 0.000 0.476 71 E N 0.150 120.304 120.200 -0.076 0.000 2.242 71 E HA 0.381 4.752 4.350 0.035 0.000 0.275 71 E C 1.325 177.874 176.600 -0.085 0.000 1.002 71 E CA -0.285 56.071 56.400 -0.074 0.000 0.841 71 E CB 1.180 30.827 29.700 -0.089 0.000 1.109 71 E HN 0.892 nan 8.360 nan 0.000 0.394 72 G N 1.673 110.434 108.800 -0.065 0.000 2.507 72 G HA2 -0.309 3.672 3.960 0.035 0.000 0.221 72 G HA3 -0.309 3.672 3.960 0.035 0.000 0.221 72 G C 1.326 176.180 174.900 -0.077 0.000 1.119 72 G CA 1.391 46.453 45.100 -0.064 0.000 0.751 72 G HN 0.494 nan 8.290 nan 0.000 0.574 73 S N -1.211 114.440 115.700 -0.083 0.000 2.548 73 S HA 0.159 4.650 4.470 0.035 0.000 0.215 73 S C 0.876 175.411 174.600 -0.107 0.000 0.976 73 S CA 0.149 58.298 58.200 -0.084 0.000 0.908 73 S CB 0.264 63.420 63.200 -0.073 0.000 0.781 73 S HN 0.220 nan 8.310 nan 0.000 0.519 74 N N 1.352 119.970 118.700 -0.137 0.000 2.733 74 N HA 0.280 5.041 4.740 0.035 0.000 0.271 74 N C 0.331 175.741 175.510 -0.166 0.000 1.720 74 N CA 0.208 53.158 53.050 -0.167 0.000 0.803 74 N CB 1.016 39.351 38.487 -0.253 0.000 1.208 74 N HN 0.256 nan 8.380 nan 0.000 0.498 75 S N -1.157 114.450 115.700 -0.154 0.000 2.475 75 S HA 0.133 4.624 4.470 0.035 0.000 0.224 75 S C 0.249 174.689 174.600 -0.266 0.000 1.042 75 S CA -0.076 58.019 58.200 -0.177 0.000 0.935 75 S CB -0.038 63.076 63.200 -0.143 0.000 0.801 75 S HN 0.237 nan 8.310 nan 0.000 0.509 76 D N 2.360 122.596 120.400 -0.275 0.000 2.583 76 D HA 0.261 4.922 4.640 0.035 0.000 0.232 76 D C -0.264 175.741 176.300 -0.492 0.000 1.128 76 D CA 1.209 54.973 54.000 -0.394 0.000 0.859 76 D CB 0.112 40.703 40.800 -0.347 0.000 1.169 76 D HN 0.359 nan 8.370 nan 0.000 0.481 77 M N 1.418 120.572 119.600 -0.744 0.000 2.530 77 M HA 0.341 4.842 4.480 0.035 0.000 0.307 77 M C -0.947 175.029 176.300 -0.541 0.000 1.161 77 M CA -0.983 53.925 55.300 -0.653 0.000 0.903 77 M CB 1.713 33.839 32.600 -0.791 0.000 1.711 77 M HN 0.227 nan 8.290 nan 0.000 0.451 78 Y N 1.795 122.030 120.300 -0.109 0.000 2.309 78 Y HA 0.469 5.046 4.550 0.045 0.000 0.327 78 Y C -0.265 175.707 175.900 0.119 0.000 1.172 78 Y CA -0.295 57.817 58.100 0.019 0.000 1.280 78 Y CB 0.640 39.145 38.460 0.075 0.000 1.234 78 Y HN 0.437 nan 8.280 nan 0.000 0.512 79 L N 4.054 125.444 121.223 0.278 0.000 2.305 79 L HA 0.554 4.915 4.340 0.035 0.000 0.284 79 L C -1.026 176.056 176.870 0.353 0.000 1.013 79 L CA -0.887 54.111 54.840 0.264 0.000 0.819 79 L CB 1.275 43.453 42.059 0.199 0.000 1.227 79 L HN 0.337 nan 8.230 nan 0.000 0.417 80 V N 4.687 124.802 119.914 0.334 0.000 2.378 80 V HA 0.334 4.475 4.120 0.035 0.000 0.288 80 V C -2.158 174.058 176.094 0.204 0.000 1.016 80 V CA -1.924 60.537 62.300 0.268 0.000 0.840 80 V CB 1.672 33.658 31.823 0.273 0.000 0.994 80 V HN 0.567 nan 8.190 nan 0.000 0.431 81 P HA 0.147 nan 4.420 nan 0.000 0.264 81 P C 0.227 177.559 177.300 0.054 0.000 1.183 81 P CA 0.441 63.559 63.100 0.030 0.000 0.763 81 P CB 1.105 32.785 31.700 -0.033 0.000 0.807 82 A N 2.907 125.757 122.820 0.050 0.000 1.971 82 A HA 0.632 4.974 4.320 0.035 0.000 0.200 82 A C 0.546 178.161 177.584 0.051 0.000 1.658 82 A CA 0.880 52.961 52.037 0.073 0.000 0.962 82 A CB -0.131 18.933 19.000 0.106 0.000 1.053 82 A HN 0.551 nan 8.150 nan 0.000 0.533 83 A N -0.322 122.530 122.820 0.053 0.000 2.422 83 A HA 0.730 5.072 4.320 0.035 0.000 0.302 83 A C -0.787 176.739 177.584 -0.097 0.000 1.041 83 A CA -0.222 51.803 52.037 -0.021 0.000 0.708 83 A CB 0.941 20.021 19.000 0.134 0.000 1.257 83 A HN 0.440 nan 8.150 nan 0.000 0.414 84 M N 2.225 121.634 119.600 -0.319 0.000 2.364 84 M HA 0.797 5.298 4.480 0.035 0.000 0.334 84 M C -1.888 174.079 176.300 -0.555 0.000 1.107 84 M CA -0.365 54.779 55.300 -0.260 0.000 0.988 84 M CB 0.957 33.446 32.600 -0.186 0.000 1.673 84 M HN 0.675 nan 8.290 nan 0.000 0.441 85 F N 1.314 121.232 119.950 -0.053 0.000 2.640 85 F HA 0.590 5.138 4.527 0.034 0.000 0.324 85 F C -0.229 175.554 175.800 -0.027 0.000 1.077 85 F CA -0.943 57.024 58.000 -0.055 0.000 0.965 85 F CB 1.550 40.512 39.000 -0.063 0.000 1.351 85 F HN 0.425 nan 8.300 nan 0.000 0.487 86 R N 0.532 121.129 120.500 0.162 0.000 2.490 86 R HA 0.186 4.547 4.340 0.035 0.000 0.280 86 R C -0.975 175.444 176.300 0.198 0.000 1.077 86 R CA -0.583 55.575 56.100 0.097 0.000 1.065 86 R CB 0.382 30.621 30.300 -0.102 0.000 1.003 86 R HN 0.405 nan 8.270 nan 0.000 0.470 87 D N 3.922 124.456 120.400 0.223 0.000 2.339 87 D HA 0.083 4.744 4.640 0.035 0.000 0.241 87 D C -1.594 174.795 176.300 0.148 0.000 1.183 87 D CA -2.183 51.946 54.000 0.214 0.000 0.859 87 D CB 1.387 42.323 40.800 0.227 0.000 1.067 87 D HN 0.276 nan 8.370 nan 0.000 0.484 88 P HA -0.000 nan 4.420 nan 0.000 0.240 88 P C 1.074 178.027 177.300 -0.578 0.000 1.190 88 P CA 0.270 63.102 63.100 -0.446 0.000 0.781 88 P CB 0.088 31.456 31.700 -0.553 0.000 0.931 89 F N 0.569 120.518 119.950 -0.002 0.000 2.335 89 F HA 0.177 4.724 4.527 0.034 0.000 0.296 89 F C 2.434 178.229 175.800 -0.008 0.000 1.091 89 F CA 0.895 58.888 58.000 -0.011 0.000 1.399 89 F CB -0.540 38.478 39.000 0.030 0.000 1.067 89 F HN -0.185 nan 8.300 nan 0.000 0.520 90 R N -0.602 119.992 120.500 0.157 0.000 2.419 90 R HA 0.218 4.579 4.340 0.035 0.000 0.235 90 R C -0.218 176.128 176.300 0.077 0.000 0.899 90 R CA -0.129 56.043 56.100 0.120 0.000 1.048 90 R CB 0.481 30.874 30.300 0.155 0.000 1.182 90 R HN -0.051 nan 8.270 nan 0.000 0.544 91 K N 0.742 121.179 120.400 0.061 0.000 2.217 91 K HA -0.125 4.217 4.320 0.035 0.000 0.777 91 K C -1.361 175.358 176.600 0.197 0.000 2.546 91 K CA 0.442 56.796 56.287 0.111 0.000 1.648 91 K CB -0.268 32.247 32.500 0.024 0.000 2.776 91 K HN 0.040 nan 8.250 nan 0.000 0.158 92 D N 1.955 122.511 120.400 0.261 0.000 2.472 92 D HA 0.022 4.683 4.640 0.035 0.000 0.237 92 D C -1.417 174.943 176.300 0.101 0.000 1.141 92 D CA -0.646 53.442 54.000 0.148 0.000 0.875 92 D CB 0.417 41.283 40.800 0.110 0.000 1.192 92 D HN 0.237 nan 8.370 nan 0.000 0.450 93 P HA 0.076 nan 4.420 nan 0.000 0.266 93 P C -0.388 176.952 177.300 0.066 0.000 1.381 93 P CA -0.278 62.856 63.100 0.058 0.000 0.940 93 P CB 0.517 32.241 31.700 0.040 0.000 1.435 94 N N 1.630 120.385 118.700 0.092 0.000 2.503 94 N HA 0.168 4.930 4.740 0.035 0.000 0.267 94 N C 0.320 175.900 175.510 0.116 0.000 1.214 94 N CA 0.231 53.344 53.050 0.104 0.000 0.959 94 N CB 0.920 39.480 38.487 0.122 0.000 1.142 94 N HN 0.014 nan 8.380 nan 0.000 0.455 95 K N 1.089 121.559 120.400 0.117 0.000 2.385 95 K HA 0.532 4.873 4.320 0.035 0.000 0.248 95 K C -0.460 176.223 176.600 0.138 0.000 0.955 95 K CA -0.581 55.773 56.287 0.110 0.000 0.816 95 K CB 1.827 34.362 32.500 0.059 0.000 1.250 95 K HN 0.374 nan 8.250 nan 0.000 0.434 96 L N 1.248 122.560 121.223 0.148 0.000 2.329 96 L HA 0.560 4.921 4.340 0.035 0.000 0.279 96 L C -0.620 176.302 176.870 0.087 0.000 1.014 96 L CA -1.274 53.646 54.840 0.132 0.000 0.814 96 L CB 1.898 44.066 42.059 0.181 0.000 1.257 96 L HN 0.141 nan 8.230 nan 0.000 0.424 97 V N 3.972 123.874 119.914 -0.019 0.000 2.409 97 V HA 0.287 4.428 4.120 0.035 0.000 0.290 97 V C -0.292 175.770 176.094 -0.053 0.000 1.017 97 V CA -0.551 61.685 62.300 -0.106 0.000 0.841 97 V CB 1.919 33.470 31.823 -0.452 0.000 1.003 97 V HN 0.462 nan 8.190 nan 0.000 0.426 98 L N 5.725 126.985 121.223 0.061 0.000 2.331 98 L HA 0.583 4.944 4.340 0.035 0.000 0.278 98 L C -0.147 176.771 176.870 0.079 0.000 1.106 98 L CA 0.720 55.613 54.840 0.087 0.000 0.824 98 L CB 0.617 42.788 42.059 0.188 0.000 1.142 98 L HN 0.790 nan 8.230 nan 0.000 0.443 99 C N 3.412 122.776 119.300 0.106 0.000 2.529 99 C HA 0.503 4.985 4.460 0.035 0.000 0.329 99 C C 0.032 175.089 174.990 0.111 0.000 1.194 99 C CA -0.919 58.175 59.018 0.127 0.000 1.779 99 C CB 1.497 29.349 27.740 0.188 0.000 2.322 99 C HN 0.772 nan 8.230 nan 0.000 0.500 100 E N 0.709 120.976 120.200 0.112 0.000 2.301 100 E HA 0.413 4.784 4.350 0.035 0.000 0.275 100 E C -0.940 175.667 176.600 0.012 0.000 1.030 100 E CA -0.222 56.183 56.400 0.010 0.000 0.852 100 E CB 1.239 30.944 29.700 0.009 0.000 1.060 100 E HN 0.415 nan 8.360 nan 0.000 0.401 101 V N 4.318 124.153 119.914 -0.133 0.000 2.439 101 V HA 0.337 4.478 4.120 0.035 0.000 0.282 101 V C -0.479 175.415 176.094 -0.334 0.000 1.039 101 V CA -0.252 62.022 62.300 -0.043 0.000 0.913 101 V CB 0.223 32.088 31.823 0.069 0.000 0.983 101 V HN 0.489 nan 8.190 nan 0.000 0.460 102 F N 2.332 122.330 119.950 0.080 0.000 2.577 102 F HA 0.590 5.127 4.527 0.016 0.000 0.318 102 F C 0.461 176.324 175.800 0.105 0.000 1.065 102 F CA -1.017 57.004 58.000 0.035 0.000 0.929 102 F CB 1.820 40.793 39.000 -0.046 0.000 1.237 102 F HN 0.308 nan 8.300 nan 0.000 0.468 103 K N 0.533 121.063 120.400 0.216 0.000 2.117 103 K HA 0.143 4.484 4.320 0.035 0.000 0.240 103 K C 0.839 177.529 176.600 0.149 0.000 1.031 103 K CA -0.406 55.963 56.287 0.136 0.000 0.909 103 K CB 0.364 32.888 32.500 0.041 0.000 1.097 103 K HN 0.758 nan 8.250 nan 0.000 0.492 104 Y N 0.487 120.828 120.300 0.068 0.000 2.181 104 Y HA -0.290 4.286 4.550 0.044 0.000 0.284 104 Y C 1.170 177.156 175.900 0.144 0.000 1.179 104 Y CA 1.623 59.761 58.100 0.064 0.000 1.179 104 Y CB -0.628 37.823 38.460 -0.015 0.000 0.973 104 Y HN 0.578 nan 8.280 nan 0.000 0.519 105 N N 0.855 119.077 118.700 -0.795 0.000 2.313 105 N HA 0.025 4.787 4.740 0.035 0.000 0.207 105 N C 0.130 175.484 175.510 -0.260 0.000 1.141 105 N CA 0.317 53.042 53.050 -0.541 0.000 0.830 105 N CB -0.399 37.624 38.487 -0.775 0.000 1.008 105 N HN 0.581 nan 8.380 nan 0.000 0.481 106 R N -1.184 119.223 120.500 -0.156 0.000 4.023 106 R HA -0.207 4.154 4.340 0.035 0.000 0.368 106 R C -0.490 175.756 176.300 -0.091 0.000 1.187 106 R CA 0.948 56.908 56.100 -0.233 0.000 1.089 106 R CB -1.556 28.511 30.300 -0.388 0.000 1.574 106 R HN 0.449 nan 8.270 nan 0.000 0.564 107 R N 1.275 121.745 120.500 -0.051 0.000 2.539 107 R HA 0.211 4.572 4.340 0.035 0.000 0.275 107 R C -2.245 174.111 176.300 0.093 0.000 1.077 107 R CA -1.873 54.232 56.100 0.009 0.000 1.097 107 R CB 0.222 30.484 30.300 -0.063 0.000 1.018 107 R HN -0.168 nan 8.270 nan 0.000 0.483 108 P HA -0.093 nan 4.420 nan 0.000 0.264 108 P C -0.525 176.669 177.300 -0.177 0.000 1.183 108 P CA 0.352 63.255 63.100 -0.329 0.000 0.763 108 P CB 0.445 31.927 31.700 -0.364 0.000 0.807 109 A N 3.544 126.249 122.820 -0.192 0.000 2.492 109 A HA -0.039 4.302 4.320 0.035 0.000 0.236 109 A C 1.489 179.041 177.584 -0.053 0.000 1.078 109 A CA 0.188 52.186 52.037 -0.066 0.000 0.773 109 A CB -0.123 18.864 19.000 -0.022 0.000 1.023 109 A HN 0.544 nan 8.150 nan 0.000 0.504 110 E N -0.081 120.118 120.200 -0.002 0.000 2.160 110 E HA -0.139 4.232 4.350 0.035 0.000 0.195 110 E C 1.822 178.430 176.600 0.014 0.000 0.991 110 E CA 2.209 58.615 56.400 0.011 0.000 0.810 110 E CB -0.209 29.509 29.700 0.030 0.000 0.742 110 E HN 0.857 nan 8.360 nan 0.000 0.466 111 T N -1.791 112.773 114.554 0.017 0.000 3.122 111 T HA 0.079 4.450 4.350 0.035 0.000 0.250 111 T C 0.638 175.337 174.700 -0.001 0.000 1.067 111 T CA -0.384 61.732 62.100 0.027 0.000 0.966 111 T CB -0.126 68.767 68.868 0.042 0.000 1.002 111 T HN -0.120 nan 8.240 nan 0.000 0.542 112 N N 2.008 120.674 118.700 -0.057 0.000 2.605 112 N HA 0.169 4.930 4.740 0.035 0.000 0.258 112 N C 0.580 176.040 175.510 -0.083 0.000 1.156 112 N CA -0.440 52.535 53.050 -0.126 0.000 1.008 112 N CB -0.206 38.108 38.487 -0.288 0.000 1.354 112 N HN 0.455 nan 8.380 nan 0.000 0.509 113 L N 1.759 122.973 121.223 -0.015 0.000 2.591 113 L HA 0.148 4.509 4.340 0.035 0.000 0.228 113 L C 2.194 178.989 176.870 -0.125 0.000 1.133 113 L CA 0.056 54.910 54.840 0.023 0.000 0.880 113 L CB -0.017 42.147 42.059 0.175 0.000 1.033 113 L HN 0.438 nan 8.230 nan 0.000 0.450 114 R N -0.433 119.825 120.500 -0.404 0.000 2.100 114 R HA -0.162 4.199 4.340 0.035 0.000 0.220 114 R C 2.237 178.325 176.300 -0.354 0.000 1.091 114 R CA 0.980 56.569 56.100 -0.851 0.000 0.986 114 R CB -0.068 29.551 30.300 -1.135 0.000 0.888 114 R HN 0.246 nan 8.270 nan 0.000 0.444 115 H N -0.002 118.904 119.070 -0.272 0.000 2.265 115 H HA -0.122 4.439 4.556 0.008 0.000 0.293 115 H C 1.664 176.947 175.328 -0.074 0.000 1.089 115 H CA 2.905 58.871 56.048 -0.137 0.000 1.244 115 H CB -0.246 29.447 29.762 -0.116 0.000 1.355 115 H HN 0.127 nan 8.280 nan 0.000 0.485 116 T N -0.928 113.623 114.554 -0.005 0.000 2.777 116 T HA -0.200 4.171 4.350 0.035 0.000 0.266 116 T C 2.380 177.058 174.700 -0.037 0.000 1.040 116 T CA 1.142 63.233 62.100 -0.015 0.000 1.141 116 T CB -0.898 67.994 68.868 0.039 0.000 0.868 116 T HN 0.558 nan 8.240 nan 0.000 0.444 117 C N 1.673 120.946 119.300 -0.045 0.000 2.398 117 C HA -0.086 4.395 4.460 0.035 0.000 0.276 117 C C 2.714 177.699 174.990 -0.008 0.000 1.222 117 C CA 1.065 60.081 59.018 -0.004 0.000 1.746 117 C CB -0.909 26.845 27.740 0.023 0.000 2.039 117 C HN 0.496 nan 8.230 nan 0.000 0.470 118 K N -0.260 120.092 120.400 -0.080 0.000 2.026 118 K HA -0.174 4.167 4.320 0.035 0.000 0.208 118 K C 2.308 178.882 176.600 -0.042 0.000 1.048 118 K CA 1.641 57.894 56.287 -0.056 0.000 0.929 118 K CB -0.237 32.192 32.500 -0.118 0.000 0.713 118 K HN 0.421 nan 8.250 nan 0.000 0.439 119 R N 0.602 121.050 120.500 -0.086 0.000 2.080 119 R HA -0.090 4.271 4.340 0.035 0.000 0.236 119 R C 2.285 178.584 176.300 -0.002 0.000 1.137 119 R CA 1.483 57.551 56.100 -0.054 0.000 0.943 119 R CB -0.362 29.896 30.300 -0.069 0.000 0.846 119 R HN 0.194 nan 8.270 nan 0.000 0.431 120 I N 0.387 120.967 120.570 0.017 0.000 2.194 120 I HA -0.295 3.896 4.170 0.035 0.000 0.246 120 I C 2.043 178.204 176.117 0.073 0.000 1.093 120 I CA 1.616 62.946 61.300 0.049 0.000 1.355 120 I CB -0.830 37.210 38.000 0.066 0.000 1.046 120 I HN 0.245 nan 8.210 nan 0.000 0.413 121 M N -0.195 119.456 119.600 0.086 0.000 2.175 121 M HA -0.152 4.349 4.480 0.035 0.000 0.264 121 M C 1.814 178.164 176.300 0.084 0.000 1.063 121 M CA 1.332 56.705 55.300 0.122 0.000 1.119 121 M CB -1.251 31.443 32.600 0.158 0.000 1.377 121 M HN 0.160 nan 8.290 nan 0.000 0.415 122 D N 0.244 120.676 120.400 0.052 0.000 2.149 122 D HA -0.128 4.533 4.640 0.035 0.000 0.198 122 D C 2.012 178.326 176.300 0.023 0.000 0.990 122 D CA 1.046 55.065 54.000 0.032 0.000 0.839 122 D CB -0.102 40.707 40.800 0.014 0.000 0.948 122 D HN 0.215 nan 8.370 nan 0.000 0.460 123 M N 0.215 119.831 119.600 0.027 0.000 2.279 123 M HA -0.069 4.433 4.480 0.035 0.000 0.264 123 M C 1.625 177.936 176.300 0.019 0.000 1.062 123 M CA 0.830 56.143 55.300 0.022 0.000 1.099 123 M CB -0.326 32.291 32.600 0.028 0.000 1.394 123 M HN -0.008 nan 8.290 nan 0.000 0.426 124 V N -2.504 117.427 119.914 0.030 0.000 3.085 124 V HA 0.217 4.358 4.120 0.035 0.000 0.345 124 V C 1.623 177.701 176.094 -0.027 0.000 1.397 124 V CA 0.497 62.808 62.300 0.019 0.000 1.165 124 V CB -0.821 31.042 31.823 0.067 0.000 1.153 124 V HN 0.356 nan 8.190 nan 0.000 0.495 125 S N 0.851 116.521 115.700 -0.049 0.000 2.428 125 S HA -0.143 4.348 4.470 0.035 0.000 0.230 125 S C 1.559 175.932 174.600 -0.377 0.000 1.014 125 S CA 1.511 59.641 58.200 -0.117 0.000 0.957 125 S CB -0.721 62.456 63.200 -0.038 0.000 0.784 125 S HN 0.570 nan 8.310 nan 0.000 0.499 126 N N 1.944 120.476 118.700 -0.281 0.000 2.443 126 N HA -0.008 4.753 4.740 0.035 0.000 0.184 126 N C 1.549 176.845 175.510 -0.356 0.000 1.037 126 N CA 0.921 53.773 53.050 -0.330 0.000 0.896 126 N CB -0.397 38.017 38.487 -0.122 0.000 0.959 126 N HN 0.682 nan 8.380 nan 0.000 0.442 127 Q N -0.376 119.261 119.800 -0.270 0.000 2.425 127 Q HA 0.053 4.415 4.340 0.035 0.000 0.204 127 Q C -0.591 175.324 176.000 -0.142 0.000 0.933 127 Q CA -0.055 55.646 55.803 -0.170 0.000 0.939 127 Q CB 0.145 28.827 28.738 -0.093 0.000 1.044 127 Q HN 0.415 nan 8.270 nan 0.000 0.513 128 H N 0.248 119.309 119.070 -0.014 0.000 2.499 128 H HA -0.102 4.477 4.556 0.038 0.000 0.321 128 H C -2.381 172.914 175.328 -0.054 0.000 1.026 128 H CA 0.328 56.387 56.048 0.019 0.000 1.077 128 H CB -1.346 28.403 29.762 -0.021 0.000 1.612 128 H HN 0.328 nan 8.280 nan 0.000 0.374 129 P HA -0.010 nan 4.420 nan 0.000 0.271 129 P C 0.086 177.481 177.300 0.157 0.000 1.233 129 P CA 0.210 63.344 63.100 0.057 0.000 0.764 129 P CB 0.465 32.290 31.700 0.209 0.000 0.825 130 W N 3.942 125.086 121.300 -0.260 0.000 2.551 130 W HA 0.481 5.160 4.660 0.032 0.000 0.330 130 W C -0.376 175.902 176.519 -0.402 0.000 1.063 130 W CA -0.422 56.788 57.345 -0.225 0.000 1.222 130 W CB 0.345 29.725 29.460 -0.134 0.000 1.349 130 W HN 0.235 nan 8.180 nan 0.000 0.536 131 F N 0.760 120.874 119.950 0.272 0.000 2.563 131 F HA 0.746 5.293 4.527 0.033 0.000 0.316 131 F C 0.681 176.490 175.800 0.014 0.000 1.076 131 F CA -1.271 56.816 58.000 0.145 0.000 0.921 131 F CB 2.260 41.312 39.000 0.085 0.000 1.209 131 F HN 0.324 nan 8.300 nan 0.000 0.462 132 G N 2.558 111.450 108.800 0.153 0.000 2.744 132 G HA2 0.611 4.592 3.960 0.035 0.000 0.286 132 G HA3 0.611 4.592 3.960 0.035 0.000 0.286 132 G C -1.449 173.455 174.900 0.008 0.000 1.497 132 G CA -0.656 44.455 45.100 0.019 0.000 1.070 132 G HN 0.460 nan 8.290 nan 0.000 0.539 133 M N 1.668 121.246 119.600 -0.037 0.000 2.294 133 M HA 0.352 4.853 4.480 0.035 0.000 0.335 133 M C -0.384 175.822 176.300 -0.156 0.000 1.079 133 M CA -0.448 54.790 55.300 -0.105 0.000 0.982 133 M CB 2.572 35.068 32.600 -0.174 0.000 1.651 133 M HN 0.411 nan 8.290 nan 0.000 0.437 134 E N 2.437 122.527 120.200 -0.184 0.000 2.042 134 E HA 0.157 4.528 4.350 0.035 0.000 0.260 134 E C -0.853 175.506 176.600 -0.401 0.000 0.975 134 E CA -0.487 55.764 56.400 -0.247 0.000 0.799 134 E CB 0.774 30.361 29.700 -0.188 0.000 1.131 134 E HN 0.332 nan 8.360 nan 0.000 0.423 135 Q N 3.291 122.738 119.800 -0.589 0.000 2.348 135 Q HA 0.033 4.394 4.340 0.035 0.000 0.251 135 Q C -0.722 174.992 176.000 -0.477 0.000 1.113 135 Q CA 0.321 55.690 55.803 -0.724 0.000 0.902 135 Q CB 0.234 28.198 28.738 -1.290 0.000 1.333 135 Q HN 0.337 nan 8.270 nan 0.000 0.457 136 E N 3.208 123.229 120.200 -0.297 0.000 2.319 136 E HA 0.407 4.778 4.350 0.035 0.000 0.268 136 E C -0.935 175.720 176.600 0.091 0.000 1.050 136 E CA -0.554 55.762 56.400 -0.139 0.000 0.878 136 E CB 0.858 30.462 29.700 -0.160 0.000 1.066 136 E HN 0.639 nan 8.360 nan 0.000 0.406 137 Y N -2.410 117.915 120.300 0.041 0.000 2.677 137 Y HA 0.504 5.075 4.550 0.036 0.000 0.334 137 Y C -1.175 174.790 175.900 0.108 0.000 1.196 137 Y CA -1.130 57.061 58.100 0.153 0.000 1.059 137 Y CB 1.243 39.870 38.460 0.280 0.000 1.315 137 Y HN 0.207 nan 8.280 nan 0.000 0.455 138 T N 3.464 118.120 114.554 0.171 0.000 2.848 138 T HA 0.525 4.897 4.350 0.035 0.000 0.285 138 T C -0.682 174.079 174.700 0.100 0.000 0.995 138 T CA -0.689 61.443 62.100 0.054 0.000 0.970 138 T CB 1.069 69.911 68.868 -0.043 0.000 0.976 138 T HN 0.641 nan 8.240 nan 0.000 0.441 139 L N 4.096 125.393 121.223 0.123 0.000 2.331 139 L HA 0.509 4.870 4.340 0.035 0.000 0.278 139 L C 0.110 176.981 176.870 0.003 0.000 1.106 139 L CA -0.401 54.476 54.840 0.062 0.000 0.824 139 L CB 0.402 42.496 42.059 0.059 0.000 1.142 139 L HN 0.347 nan 8.230 nan 0.000 0.443 140 M N 1.882 121.458 119.600 -0.041 0.000 2.530 140 M HA 0.397 4.898 4.480 0.035 0.000 0.307 140 M C 0.263 176.566 176.300 0.005 0.000 1.161 140 M CA -0.483 54.778 55.300 -0.065 0.000 0.903 140 M CB 1.737 34.274 32.600 -0.105 0.000 1.711 140 M HN 0.579 nan 8.290 nan 0.000 0.451 141 G N 0.432 109.254 108.800 0.037 0.000 2.594 141 G HA2 0.198 4.179 3.960 0.035 0.000 0.243 141 G HA3 0.198 4.179 3.960 0.035 0.000 0.243 141 G C 0.834 175.740 174.900 0.011 0.000 1.229 141 G CA 0.018 45.160 45.100 0.071 0.000 0.843 141 G HN 0.859 nan 8.290 nan 0.000 0.578 142 T N -0.383 114.179 114.554 0.013 0.000 2.849 142 T HA -0.193 4.178 4.350 0.035 0.000 0.270 142 T C 1.843 176.532 174.700 -0.017 0.000 1.066 142 T CA 2.045 64.137 62.100 -0.013 0.000 1.130 142 T CB -0.407 68.455 68.868 -0.011 0.000 0.864 142 T HN 0.670 nan 8.240 nan 0.000 0.481 143 D N -0.137 120.259 120.400 -0.006 0.000 2.378 143 D HA 0.150 4.812 4.640 0.035 0.000 0.227 143 D C 1.550 177.839 176.300 -0.018 0.000 1.012 143 D CA 0.920 54.911 54.000 -0.015 0.000 0.905 143 D CB -1.045 39.746 40.800 -0.015 0.000 0.895 143 D HN 0.566 nan 8.370 nan 0.000 0.532 144 G N -0.406 108.380 108.800 -0.024 0.000 2.179 144 G HA2 -0.312 3.669 3.960 0.035 0.000 0.260 144 G HA3 -0.312 3.669 3.960 0.035 0.000 0.260 144 G C -0.003 174.878 174.900 -0.032 0.000 0.977 144 G CA 0.427 45.504 45.100 -0.039 0.000 0.641 144 G HN 0.700 nan 8.290 nan 0.000 0.533 145 H N 1.483 120.453 119.070 -0.166 0.000 2.463 145 H HA 0.579 5.156 4.556 0.035 0.000 0.332 145 H C -2.280 172.854 175.328 -0.323 0.000 1.127 145 H CA -1.828 54.070 56.048 -0.250 0.000 1.238 145 H CB 1.518 31.170 29.762 -0.183 0.000 1.478 145 H HN 0.073 nan 8.280 nan 0.000 0.499 146 P HA -0.066 nan 4.420 nan 0.000 0.266 146 P C -0.630 176.380 177.300 -0.485 0.000 1.195 146 P CA 0.121 62.671 63.100 -0.917 0.000 0.768 146 P CB 0.145 30.607 31.700 -2.064 0.000 0.838 147 F N 2.584 122.356 119.950 -0.297 0.000 2.529 147 F HA 0.342 4.891 4.527 0.036 0.000 0.365 147 F C 1.571 177.328 175.800 -0.071 0.000 1.102 147 F CA 1.565 59.495 58.000 -0.115 0.000 1.271 147 F CB -0.203 38.776 39.000 -0.035 0.000 1.120 147 F HN 0.674 nan 8.300 nan 0.000 0.579 148 G N 3.572 111.831 108.800 -0.902 0.000 2.212 148 G HA2 -0.353 3.628 3.960 0.035 0.000 0.266 148 G HA3 -0.353 3.628 3.960 0.035 0.000 0.266 148 G C 0.013 174.560 174.900 -0.589 0.000 0.978 148 G CA 0.109 44.631 45.100 -0.962 0.000 0.632 148 G HN 0.658 nan 8.290 nan 0.000 0.537 149 W N 1.463 122.443 121.300 -0.533 0.000 2.150 149 W HA 0.552 5.234 4.660 0.036 0.000 0.341 149 W C -1.694 174.698 176.519 -0.212 0.000 1.276 149 W CA -2.003 55.121 57.345 -0.368 0.000 1.238 149 W CB -0.391 28.765 29.460 -0.507 0.000 1.128 149 W HN -0.012 nan 8.180 nan 0.000 0.581 150 P HA -0.021 nan 4.420 nan 0.000 0.265 150 P C -0.150 177.221 177.300 0.118 0.000 1.193 150 P CA -0.003 63.120 63.100 0.037 0.000 0.765 150 P CB 0.560 32.270 31.700 0.016 0.000 0.823 151 S N 3.688 119.409 115.700 0.034 0.000 2.544 151 S HA -0.010 4.481 4.470 0.035 0.000 0.290 151 S C 0.677 175.201 174.600 -0.127 0.000 1.276 151 S CA 0.009 58.193 58.200 -0.027 0.000 1.075 151 S CB -1.071 62.102 63.200 -0.046 0.000 0.849 151 S HN 0.525 nan 8.310 nan 0.000 0.494 152 N N 1.891 120.372 118.700 -0.365 0.000 2.735 152 N HA -0.123 4.638 4.740 0.035 0.000 0.248 152 N C -0.153 175.218 175.510 -0.232 0.000 1.083 152 N CA 1.525 54.356 53.050 -0.366 0.000 0.703 152 N CB -1.295 37.073 38.487 -0.198 0.000 1.005 152 N HN 1.046 nan 8.380 nan 0.000 0.550 153 G N -2.138 106.569 108.800 -0.155 0.000 2.634 153 G HA2 0.653 4.634 3.960 0.035 0.000 0.309 153 G HA3 0.653 4.634 3.960 0.035 0.000 0.309 153 G C -1.672 173.065 174.900 -0.272 0.000 1.299 153 G CA -0.843 44.160 45.100 -0.162 0.000 0.798 153 G HN 0.040 nan 8.290 nan 0.000 0.490 154 F N 1.268 121.266 119.950 0.080 0.000 2.551 154 F HA 0.610 5.158 4.527 0.035 0.000 0.316 154 F C -1.724 173.944 175.800 -0.220 0.000 1.089 154 F CA -1.564 56.347 58.000 -0.148 0.000 0.915 154 F CB 2.485 41.510 39.000 0.041 0.000 1.186 154 F HN 0.261 nan 8.300 nan 0.000 0.456 155 P HA 0.256 nan 4.420 nan 0.000 0.279 155 P C -0.037 177.333 177.300 0.118 0.000 1.282 155 P CA -0.322 62.690 63.100 -0.147 0.000 0.788 155 P CB 0.576 32.049 31.700 -0.378 0.000 1.139 156 G N 0.294 109.207 108.800 0.187 0.000 2.664 156 G HA2 0.310 4.292 3.960 0.035 0.000 0.242 156 G HA3 0.310 4.292 3.960 0.035 0.000 0.242 156 G C -2.340 172.730 174.900 0.284 0.000 1.225 156 G CA -0.677 44.535 45.100 0.186 0.000 0.849 156 G HN 0.372 nan 8.290 nan 0.000 0.581 157 P HA 0.079 nan 4.420 nan 0.000 0.270 157 P C 0.130 177.497 177.300 0.111 0.000 1.223 157 P CA -0.222 62.873 63.100 -0.008 0.000 0.785 157 P CB 0.433 32.052 31.700 -0.135 0.000 0.923 158 Q N 0.052 119.874 119.800 0.037 0.000 2.469 158 Q HA 0.282 4.644 4.340 0.035 0.000 0.279 158 Q C 1.112 177.110 176.000 -0.004 0.000 1.097 158 Q CA 1.247 57.148 55.803 0.164 0.000 0.951 158 Q CB -0.164 28.630 28.738 0.092 0.000 1.297 158 Q HN 0.830 nan 8.270 nan 0.000 0.465 159 G N 1.010 109.794 108.800 -0.028 0.000 3.432 159 G HA2 -0.165 3.816 3.960 0.035 0.000 0.188 159 G HA3 -0.165 3.816 3.960 0.035 0.000 0.188 159 G C -1.719 173.080 174.900 -0.169 0.000 2.301 159 G CA 0.026 45.064 45.100 -0.104 0.000 1.337 159 G HN 0.612 nan 8.290 nan 0.000 0.406 160 P HA 0.215 nan 4.420 nan 0.000 0.236 160 P C 0.914 177.982 177.300 -0.386 0.000 1.177 160 P CA 0.807 63.656 63.100 -0.419 0.000 0.773 160 P CB -0.111 31.260 31.700 -0.548 0.000 0.878 161 Y N -1.337 118.932 120.300 -0.051 0.000 2.397 161 Y HA 0.060 4.631 4.550 0.035 0.000 0.292 161 Y C 1.417 177.238 175.900 -0.132 0.000 1.115 161 Y CA -0.638 57.380 58.100 -0.136 0.000 1.208 161 Y CB -1.390 36.979 38.460 -0.152 0.000 1.046 161 Y HN -0.130 nan 8.280 nan 0.000 0.552 162 Y N 0.770 121.051 120.300 -0.031 0.000 2.721 162 Y HA 0.066 4.637 4.550 0.035 0.000 0.329 162 Y C 0.889 176.737 175.900 -0.087 0.000 1.211 162 Y CA -0.829 57.227 58.100 -0.074 0.000 1.512 162 Y CB 0.128 38.568 38.460 -0.034 0.000 1.249 162 Y HN 0.310 nan 8.280 nan 0.000 0.549 163 C N 4.567 123.483 119.300 -0.641 0.000 4.056 163 C HA -0.204 4.277 4.460 0.035 0.000 0.298 163 C C 1.178 176.045 174.990 -0.205 0.000 1.456 163 C CA 0.642 59.381 59.018 -0.465 0.000 2.037 163 C CB -2.510 24.889 27.740 -0.569 0.000 1.295 163 C HN 1.199 nan 8.230 nan 0.000 0.733 164 G N -0.931 107.768 108.800 -0.170 0.000 2.528 164 G HA2 0.550 4.531 3.960 0.035 0.000 0.289 164 G HA3 0.550 4.531 3.960 0.035 0.000 0.289 164 G C -0.809 174.074 174.900 -0.029 0.000 1.192 164 G CA 0.206 45.255 45.100 -0.086 0.000 0.921 164 G HN 0.922 nan 8.290 nan 0.000 0.512 165 V N -0.265 119.648 119.914 -0.001 0.000 2.760 165 V HA 0.899 5.041 4.120 0.035 0.000 0.309 165 V C 0.040 176.160 176.094 0.043 0.000 1.077 165 V CA 0.819 63.144 62.300 0.041 0.000 0.910 165 V CB 1.365 33.212 31.823 0.040 0.000 1.008 165 V HN 2.140 nan 8.190 nan 0.000 0.424 166 G N 4.141 112.986 108.800 0.075 0.000 2.653 166 G HA2 0.449 4.430 3.960 0.035 0.000 0.656 166 G HA3 0.449 4.430 3.960 0.035 0.000 0.656 166 G C 0.359 175.331 174.900 0.121 0.000 1.419 166 G CA -0.170 44.977 45.100 0.079 0.000 0.862 166 G HN 1.813 nan 8.290 nan 0.000 0.639 167 A N 0.986 123.887 122.820 0.135 0.000 2.024 167 A HA 0.017 4.358 4.320 0.035 0.000 0.220 167 A C 1.980 179.717 177.584 0.254 0.000 1.164 167 A CA 2.437 54.586 52.037 0.186 0.000 0.643 167 A CB -0.303 18.779 19.000 0.136 0.000 0.806 167 A HN 1.346 nan 8.150 nan 0.000 0.451 168 D N -0.784 119.731 120.400 0.192 0.000 2.336 168 D HA -0.077 4.584 4.640 0.035 0.000 0.229 168 D C 1.247 177.660 176.300 0.189 0.000 1.061 168 D CA 0.810 54.950 54.000 0.233 0.000 0.875 168 D CB -0.236 40.645 40.800 0.135 0.000 0.904 168 D HN 0.770 nan 8.370 nan 0.000 0.525 169 R N -1.338 119.198 120.500 0.059 0.000 2.709 169 R HA 0.325 4.686 4.340 0.035 0.000 0.200 169 R C 0.136 176.292 176.300 -0.240 0.000 0.974 169 R CA -0.132 55.907 56.100 -0.102 0.000 1.416 169 R CB 0.074 30.357 30.300 -0.030 0.000 1.709 169 R HN 0.021 nan 8.270 nan 0.000 0.546 170 A N 2.266 125.071 122.820 -0.026 0.000 2.366 170 A HA 0.549 4.890 4.320 0.035 0.000 0.322 170 A C -1.384 176.429 177.584 0.381 0.000 1.397 170 A CA -0.453 51.666 52.037 0.136 0.000 0.984 170 A CB -0.131 19.042 19.000 0.287 0.000 1.149 170 A HN 0.232 nan 8.150 nan 0.000 0.540 171 Y N 1.057 121.597 120.300 0.400 0.000 2.404 171 Y HA 0.483 5.054 4.550 0.035 0.000 0.344 171 Y C 1.321 177.625 175.900 0.673 0.000 0.970 171 Y CA -0.295 58.065 58.100 0.433 0.000 1.180 171 Y CB 0.999 39.643 38.460 0.307 0.000 1.138 171 Y HN 1.060 nan 8.280 nan 0.000 0.510 172 G N 2.550 111.749 108.800 0.664 0.000 2.148 172 G HA2 -0.264 3.717 3.960 0.035 0.000 0.203 172 G HA3 -0.264 3.717 3.960 0.035 0.000 0.203 172 G C 1.434 176.173 174.900 -0.268 0.000 0.993 172 G CA 0.126 45.347 45.100 0.202 0.000 0.661 172 G HN 0.605 nan 8.290 nan 0.000 0.518 173 R N 0.252 120.669 120.500 -0.140 0.000 2.170 173 R HA -0.145 4.216 4.340 0.035 0.000 0.242 173 R C 1.916 177.997 176.300 -0.365 0.000 1.145 173 R CA 2.066 57.932 56.100 -0.389 0.000 0.984 173 R CB -0.230 30.053 30.300 -0.029 0.000 0.869 173 R HN 0.435 nan 8.270 nan 0.000 0.455 174 D N 0.394 120.611 120.400 -0.305 0.000 2.104 174 D HA -0.177 4.484 4.640 0.035 0.000 0.194 174 D C 1.788 177.741 176.300 -0.579 0.000 0.994 174 D CA 1.225 55.018 54.000 -0.346 0.000 0.830 174 D CB -0.192 40.418 40.800 -0.318 0.000 0.959 174 D HN 0.194 nan 8.370 nan 0.000 0.452 175 I N 0.373 120.416 120.570 -0.877 0.000 2.208 175 I HA -0.231 3.960 4.170 0.035 0.000 0.245 175 I C 2.504 178.392 176.117 -0.382 0.000 1.097 175 I CA 0.730 61.580 61.300 -0.749 0.000 1.363 175 I CB -0.514 37.086 38.000 -0.666 0.000 1.051 175 I HN -0.098 nan 8.210 nan 0.000 0.413 176 V N 0.258 119.897 119.914 -0.459 0.000 2.295 176 V HA -0.233 3.908 4.120 0.035 0.000 0.246 176 V C 2.509 178.572 176.094 -0.052 0.000 1.049 176 V CA 1.728 63.854 62.300 -0.290 0.000 1.024 176 V CB -0.659 30.796 31.823 -0.613 0.000 0.648 176 V HN 0.408 nan 8.190 nan 0.000 0.447 177 E N 0.412 120.556 120.200 -0.094 0.000 2.051 177 E HA -0.178 4.193 4.350 0.035 0.000 0.192 177 E C 2.397 179.016 176.600 0.031 0.000 0.991 177 E CA 1.508 57.907 56.400 -0.001 0.000 0.799 177 E CB -0.553 29.126 29.700 -0.035 0.000 0.748 177 E HN 0.560 nan 8.360 nan 0.000 0.449 178 A N 1.597 124.429 122.820 0.021 0.000 1.883 178 A HA -0.241 4.100 4.320 0.035 0.000 0.217 178 A C 2.164 179.782 177.584 0.056 0.000 1.186 178 A CA 1.883 53.964 52.037 0.073 0.000 0.624 178 A CB -0.939 18.186 19.000 0.208 0.000 0.822 178 A HN 0.377 nan 8.150 nan 0.000 0.444 179 H N -2.469 116.569 119.070 -0.055 0.000 2.357 179 H HA -0.171 4.406 4.556 0.035 0.000 0.301 179 H C 1.968 177.242 175.328 -0.089 0.000 1.082 179 H CA 1.955 57.933 56.048 -0.116 0.000 1.342 179 H CB -0.290 29.348 29.762 -0.207 0.000 1.389 179 H HN 0.678 nan 8.280 nan 0.000 0.511 180 Y N 0.875 121.097 120.300 -0.130 0.000 2.114 180 Y HA -0.272 4.299 4.550 0.036 0.000 0.284 180 Y C 2.967 178.765 175.900 -0.170 0.000 1.143 180 Y CA 1.442 59.452 58.100 -0.150 0.000 1.135 180 Y CB 0.040 38.482 38.460 -0.031 0.000 0.980 180 Y HN 0.112 nan 8.280 nan 0.000 0.499 181 R N 0.761 121.313 120.500 0.086 0.000 2.092 181 R HA -0.093 4.268 4.340 0.035 0.000 0.231 181 R C 2.224 178.491 176.300 -0.055 0.000 1.119 181 R CA 1.390 57.492 56.100 0.003 0.000 0.970 181 R CB -0.929 29.352 30.300 -0.032 0.000 0.864 181 R HN 0.411 nan 8.270 nan 0.000 0.440 182 A N -0.429 122.306 122.820 -0.142 0.000 1.908 182 A HA -0.202 4.139 4.320 0.035 0.000 0.218 182 A C 2.469 179.929 177.584 -0.207 0.000 1.181 182 A CA 1.771 53.662 52.037 -0.243 0.000 0.627 182 A CB -1.108 17.684 19.000 -0.347 0.000 0.818 182 A HN 0.532 nan 8.150 nan 0.000 0.445 183 C N -0.973 118.151 119.300 -0.293 0.000 2.440 183 C HA 0.010 4.491 4.460 0.035 0.000 0.278 183 C C 2.621 177.559 174.990 -0.086 0.000 1.295 183 C CA 0.861 59.714 59.018 -0.275 0.000 1.738 183 C CB -1.463 26.008 27.740 -0.448 0.000 1.987 183 C HN 0.624 nan 8.230 nan 0.000 0.492 184 L N -0.808 120.412 121.223 -0.004 0.000 2.056 184 L HA -0.162 4.199 4.340 0.035 0.000 0.207 184 L C 2.495 179.405 176.870 0.067 0.000 1.078 184 L CA 1.697 56.571 54.840 0.057 0.000 0.749 184 L CB -0.700 41.411 42.059 0.086 0.000 0.901 184 L HN 0.382 nan 8.230 nan 0.000 0.433 185 Y N 0.591 120.857 120.300 -0.056 0.000 2.145 185 Y HA -0.282 4.289 4.550 0.035 0.000 0.286 185 Y C 2.521 178.402 175.900 -0.031 0.000 1.145 185 Y CA 1.412 59.480 58.100 -0.052 0.000 1.148 185 Y CB -0.218 38.189 38.460 -0.087 0.000 0.981 185 Y HN 0.120 nan 8.280 nan 0.000 0.507 186 A N -0.234 122.658 122.820 0.121 0.000 1.948 186 A HA -0.016 4.325 4.320 0.035 0.000 0.220 186 A C 2.090 179.755 177.584 0.134 0.000 1.177 186 A CA 1.958 54.048 52.037 0.089 0.000 0.636 186 A CB -1.509 17.485 19.000 -0.010 0.000 0.815 186 A HN 1.114 nan 8.150 nan 0.000 0.449 187 G N -2.912 105.949 108.800 0.101 0.000 2.159 187 G HA2 -0.138 3.843 3.960 0.035 0.000 0.227 187 G HA3 -0.138 3.843 3.960 0.035 0.000 0.227 187 G C 0.148 175.222 174.900 0.290 0.000 0.986 187 G CA 0.041 45.246 45.100 0.176 0.000 0.651 187 G HN 0.858 nan 8.290 nan 0.000 0.523 188 V N 0.840 120.822 119.914 0.113 0.000 2.637 188 V HA 0.274 4.415 4.120 0.035 0.000 0.296 188 V C 1.323 177.540 176.094 0.206 0.000 1.046 188 V CA 0.588 62.923 62.300 0.058 0.000 1.066 188 V CB 1.578 33.264 31.823 -0.228 0.000 0.968 188 V HN 0.333 nan 8.190 nan 0.000 0.483 189 K N 5.251 125.896 120.400 0.408 0.000 2.480 189 K HA 0.271 4.612 4.320 0.035 0.000 0.241 189 K C -0.051 176.576 176.600 0.045 0.000 1.261 189 K CA -0.169 56.198 56.287 0.133 0.000 1.193 189 K CB -0.252 32.210 32.500 -0.063 0.000 1.598 189 K HN 0.669 nan 8.250 nan 0.000 0.278 190 I N 1.694 122.269 120.570 0.008 0.000 2.452 190 I HA 0.024 4.215 4.170 0.035 0.000 0.287 190 I C 0.845 176.942 176.117 -0.032 0.000 1.079 190 I CA 0.143 61.401 61.300 -0.069 0.000 1.387 190 I CB 1.095 38.945 38.000 -0.251 0.000 1.404 190 I HN 0.540 nan 8.210 nan 0.000 0.522 191 A N 5.597 128.401 122.820 -0.026 0.000 2.081 191 A HA 0.565 4.907 4.320 0.035 0.000 0.214 191 A C 0.921 178.536 177.584 0.053 0.000 1.158 191 A CA 0.804 52.851 52.037 0.017 0.000 0.724 191 A CB -0.254 18.747 19.000 0.002 0.000 0.826 191 A HN 0.940 nan 8.150 nan 0.000 0.463 192 G N -2.301 106.473 108.800 -0.043 0.000 2.321 192 G HA2 0.511 4.492 3.960 0.035 0.000 0.298 192 G HA3 0.511 4.492 3.960 0.035 0.000 0.298 192 G C -0.756 174.118 174.900 -0.043 0.000 1.385 192 G CA 0.129 45.250 45.100 0.037 0.000 0.856 192 G HN 1.058 nan 8.290 nan 0.000 0.584 193 T N -1.541 113.090 114.554 0.129 0.000 2.853 193 T HA 0.796 5.167 4.350 0.035 0.000 0.311 193 T C -1.160 173.662 174.700 0.203 0.000 1.307 193 T CA -0.560 61.650 62.100 0.182 0.000 1.019 193 T CB 2.257 71.275 68.868 0.249 0.000 1.264 193 T HN 1.889 nan 8.240 nan 0.000 0.497 194 N N 0.029 118.853 118.700 0.207 0.000 2.555 194 N HA 0.448 5.209 4.740 0.035 0.000 0.265 194 N C -0.756 174.800 175.510 0.077 0.000 1.135 194 N CA -0.853 52.260 53.050 0.104 0.000 0.925 194 N CB 1.816 40.270 38.487 -0.054 0.000 1.662 194 N HN 1.098 nan 8.380 nan 0.000 0.489 195 A N 1.262 123.978 122.820 -0.173 0.000 2.540 195 A HA 0.170 4.511 4.320 0.035 0.000 0.239 195 A C 0.449 177.717 177.584 -0.526 0.000 1.061 195 A CA 0.326 51.839 52.037 -0.873 0.000 0.758 195 A CB 0.090 18.503 19.000 -0.979 0.000 0.991 195 A HN 0.674 nan 8.150 nan 0.000 0.502 196 E N 1.111 121.023 120.200 -0.479 0.000 2.446 196 E HA 0.337 4.708 4.350 0.035 0.000 0.251 196 E C 1.444 178.046 176.600 0.003 0.000 1.087 196 E CA -0.619 55.708 56.400 -0.122 0.000 0.937 196 E CB 1.197 30.840 29.700 -0.095 0.000 1.254 196 E HN 0.293 nan 8.360 nan 0.000 0.479 197 V N 0.531 120.535 119.914 0.150 0.000 2.358 197 V HA -0.111 4.030 4.120 0.035 0.000 0.246 197 V C 1.602 177.827 176.094 0.218 0.000 1.047 197 V CA 1.226 63.645 62.300 0.199 0.000 1.035 197 V CB -0.215 31.691 31.823 0.138 0.000 0.658 197 V HN 0.532 nan 8.190 nan 0.000 0.452 198 M N 2.362 122.058 119.600 0.160 0.000 2.217 198 M HA 0.245 4.746 4.480 0.035 0.000 0.354 198 M C -2.378 173.918 176.300 -0.007 0.000 1.225 198 M CA -1.688 53.734 55.300 0.203 0.000 1.137 198 M CB 1.305 34.038 32.600 0.222 0.000 1.576 198 M HN -0.006 nan 8.290 nan 0.000 0.461 199 P HA 0.129 nan 4.420 nan 0.000 0.271 199 P C -0.315 177.095 177.300 0.183 0.000 1.216 199 P CA 0.653 63.505 63.100 -0.413 0.000 0.776 199 P CB 0.862 31.938 31.700 -1.040 0.000 0.881 200 A N 1.169 124.087 122.820 0.163 0.000 3.383 200 A HA -0.244 4.097 4.320 0.035 0.000 0.264 200 A C 0.550 178.222 177.584 0.146 0.000 1.154 200 A CA 1.107 53.340 52.037 0.327 0.000 1.179 200 A CB -2.574 16.597 19.000 0.284 0.000 1.133 200 A HN 0.640 nan 8.150 nan 0.000 0.933 201 Q N -1.234 118.495 119.800 -0.118 0.000 2.256 201 Q HA 0.547 4.908 4.340 0.035 0.000 0.257 201 Q C -0.706 174.981 176.000 -0.522 0.000 0.936 201 Q CA -0.594 55.089 55.803 -0.199 0.000 0.903 201 Q CB 0.758 29.423 28.738 -0.121 0.000 1.263 201 Q HN 0.538 nan 8.270 nan 0.000 0.440 202 W N 1.179 122.170 121.300 -0.514 0.000 3.060 202 W HA 0.512 5.193 4.660 0.035 0.000 0.346 202 W C -0.799 175.374 176.519 -0.577 0.000 1.194 202 W CA -0.519 56.512 57.345 -0.524 0.000 1.105 202 W CB 1.524 30.638 29.460 -0.577 0.000 1.487 202 W HN 0.554 nan 8.180 nan 0.000 0.592 203 E N 0.893 121.120 120.200 0.044 0.000 2.352 203 E HA 0.502 4.873 4.350 0.035 0.000 0.280 203 E C -1.831 174.903 176.600 0.223 0.000 0.930 203 E CA -0.719 55.699 56.400 0.029 0.000 0.765 203 E CB 1.910 31.589 29.700 -0.034 0.000 1.219 203 E HN 0.268 nan 8.360 nan 0.000 0.434 204 F N 0.400 120.432 119.950 0.137 0.000 2.599 204 F HA 0.622 5.169 4.527 0.034 0.000 0.311 204 F C -1.066 174.717 175.800 -0.028 0.000 1.076 204 F CA -0.890 57.131 58.000 0.035 0.000 0.937 204 F CB 1.296 40.326 39.000 0.050 0.000 1.282 204 F HN 0.225 nan 8.300 nan 0.000 0.460 205 Q N 2.628 122.507 119.800 0.132 0.000 2.309 205 Q HA 0.663 5.024 4.340 0.035 0.000 0.264 205 Q C -1.156 174.903 176.000 0.097 0.000 1.008 205 Q CA -0.649 55.175 55.803 0.034 0.000 0.853 205 Q CB 2.645 31.389 28.738 0.011 0.000 1.314 205 Q HN 0.568 nan 8.270 nan 0.000 0.448 206 I N 1.988 122.588 120.570 0.049 0.000 2.410 206 I HA 0.836 5.027 4.170 0.035 0.000 0.286 206 I C 0.329 176.438 176.117 -0.014 0.000 1.009 206 I CA -0.134 61.195 61.300 0.049 0.000 1.111 206 I CB 0.677 38.731 38.000 0.089 0.000 1.262 206 I HN 0.761 nan 8.210 nan 0.000 0.443 207 G N 7.790 116.561 108.800 -0.048 0.000 2.369 207 G HA2 0.234 4.215 3.960 0.035 0.000 0.293 207 G HA3 0.234 4.215 3.960 0.035 0.000 0.293 207 G C -3.483 171.335 174.900 -0.137 0.000 1.301 207 G CA -0.723 44.319 45.100 -0.096 0.000 0.913 207 G HN 0.267 nan 8.290 nan 0.000 0.540 208 P HA 0.544 nan 4.420 nan 0.000 0.281 208 P C -0.545 176.557 177.300 -0.330 0.000 1.252 208 P CA -0.293 62.676 63.100 -0.218 0.000 0.778 208 P CB 1.141 32.691 31.700 -0.250 0.000 0.895 209 C N 2.746 121.947 119.300 -0.165 0.000 2.379 209 C HA 0.374 4.855 4.460 0.035 0.000 0.323 209 C C 0.536 175.539 174.990 0.022 0.000 1.262 209 C CA -0.444 58.477 59.018 -0.162 0.000 1.581 209 C CB 0.374 28.046 27.740 -0.114 0.000 2.221 209 C HN 0.587 nan 8.230 nan 0.000 0.497 210 E N 1.886 122.074 120.200 -0.020 0.000 2.289 210 E HA 0.468 4.839 4.350 0.035 0.000 0.278 210 E C 1.045 177.824 176.600 0.300 0.000 1.032 210 E CA 0.934 57.465 56.400 0.219 0.000 0.854 210 E CB 0.557 30.384 29.700 0.213 0.000 1.046 210 E HN 0.991 nan 8.360 nan 0.000 0.409 211 G N 4.253 113.312 108.800 0.431 0.000 2.611 211 G HA2 -0.388 3.593 3.960 0.035 0.000 0.301 211 G HA3 -0.388 3.593 3.960 0.035 0.000 0.301 211 G C 0.758 175.864 174.900 0.343 0.000 1.233 211 G CA 0.237 45.577 45.100 0.400 0.000 0.993 211 G HN 0.675 nan 8.290 nan 0.000 0.553 212 I N 2.473 123.202 120.570 0.265 0.000 2.700 212 I HA -0.022 4.169 4.170 0.035 0.000 0.261 212 I C 2.915 179.232 176.117 0.332 0.000 1.219 212 I CA 2.393 63.862 61.300 0.282 0.000 1.463 212 I CB -0.342 37.778 38.000 0.201 0.000 1.092 212 I HN 0.776 nan 8.210 nan 0.000 0.452 213 S N -0.872 114.993 115.700 0.276 0.000 2.515 213 S HA -0.158 4.333 4.470 0.035 0.000 0.231 213 S C 1.869 176.635 174.600 0.277 0.000 0.987 213 S CA 0.763 59.150 58.200 0.311 0.000 0.936 213 S CB -0.581 62.747 63.200 0.213 0.000 0.766 213 S HN 0.450 nan 8.310 nan 0.000 0.528 214 M N 3.173 122.890 119.600 0.194 0.000 2.064 214 M HA 0.180 4.681 4.480 0.035 0.000 0.260 214 M C 2.127 178.427 176.300 -0.000 0.000 1.073 214 M CA 2.015 57.367 55.300 0.087 0.000 1.124 214 M CB -1.407 31.223 32.600 0.049 0.000 1.326 214 M HN 0.310 nan 8.290 nan 0.000 0.410 215 G N -0.689 108.066 108.800 -0.075 0.000 2.432 215 G HA2 -0.198 3.783 3.960 0.035 0.000 0.219 215 G HA3 -0.198 3.783 3.960 0.035 0.000 0.219 215 G C 1.180 176.008 174.900 -0.121 0.000 1.135 215 G CA 1.088 45.890 45.100 -0.497 0.000 0.767 215 G HN 0.479 nan 8.290 nan 0.000 0.550 216 D N -0.008 120.577 120.400 0.308 0.000 2.084 216 D HA -0.054 4.607 4.640 0.035 0.000 0.196 216 D C 2.174 178.665 176.300 0.318 0.000 0.985 216 D CA 0.773 55.042 54.000 0.449 0.000 0.826 216 D CB -0.434 40.669 40.800 0.504 0.000 0.978 216 D HN 0.380 nan 8.370 nan 0.000 0.456 217 H N -0.321 118.859 119.070 0.183 0.000 2.357 217 H HA -0.074 4.502 4.556 0.034 0.000 0.301 217 H C 2.155 177.458 175.328 -0.042 0.000 1.082 217 H CA 0.605 56.688 56.048 0.058 0.000 1.342 217 H CB 0.015 29.831 29.762 0.089 0.000 1.389 217 H HN 0.058 nan 8.280 nan 0.000 0.511 218 L N 0.147 121.394 121.223 0.041 0.000 2.056 218 L HA -0.130 4.231 4.340 0.035 0.000 0.207 218 L C 2.064 178.868 176.870 -0.110 0.000 1.078 218 L CA 1.415 56.197 54.840 -0.097 0.000 0.749 218 L CB -0.732 41.144 42.059 -0.305 0.000 0.901 218 L HN 0.222 nan 8.230 nan 0.000 0.433 219 W N -1.191 120.061 121.300 -0.080 0.000 2.358 219 W HA -0.191 4.489 4.660 0.033 0.000 0.303 219 W C 2.479 179.021 176.519 0.038 0.000 1.208 219 W CA 1.339 58.672 57.345 -0.020 0.000 1.274 219 W CB -0.326 29.127 29.460 -0.012 0.000 1.138 219 W HN -0.089 nan 8.180 nan 0.000 0.515 220 V N 0.293 120.313 119.914 0.177 0.000 2.427 220 V HA -0.261 3.880 4.120 0.035 0.000 0.248 220 V C 2.273 178.378 176.094 0.018 0.000 1.051 220 V CA 1.765 64.072 62.300 0.012 0.000 1.048 220 V CB -1.460 30.088 31.823 -0.458 0.000 0.666 220 V HN 0.242 nan 8.190 nan 0.000 0.456 221 A N 0.093 122.885 122.820 -0.047 0.000 1.940 221 A HA -0.243 4.098 4.320 0.035 0.000 0.219 221 A C 2.390 180.043 177.584 0.114 0.000 1.176 221 A CA 1.915 53.920 52.037 -0.053 0.000 0.631 221 A CB -0.450 18.527 19.000 -0.038 0.000 0.814 221 A HN 0.517 nan 8.150 nan 0.000 0.446 222 R N -2.243 118.374 120.500 0.195 0.000 2.090 222 R HA -0.012 4.349 4.340 0.035 0.000 0.228 222 R C 1.983 178.448 176.300 0.274 0.000 1.110 222 R CA 1.328 57.581 56.100 0.255 0.000 0.973 222 R CB -0.421 30.058 30.300 0.298 0.000 0.869 222 R HN 0.584 nan 8.270 nan 0.000 0.440 223 F N 1.641 121.731 119.950 0.234 0.000 2.102 223 F HA -0.164 4.385 4.527 0.037 0.000 0.298 223 F C 1.916 177.816 175.800 0.166 0.000 1.105 223 F CA 1.406 59.534 58.000 0.212 0.000 1.239 223 F CB -0.168 38.921 39.000 0.147 0.000 0.991 223 F HN -0.118 nan 8.300 nan 0.000 0.474 224 I N -0.308 120.404 120.570 0.237 0.000 2.208 224 I HA -0.303 3.888 4.170 0.035 0.000 0.245 224 I C 2.379 178.612 176.117 0.193 0.000 1.097 224 I CA 1.150 62.637 61.300 0.312 0.000 1.363 224 I CB -0.660 37.445 38.000 0.175 0.000 1.051 224 I HN 0.256 nan 8.210 nan 0.000 0.413 225 L N 0.624 121.873 121.223 0.044 0.000 1.989 225 L HA -0.276 4.085 4.340 0.035 0.000 0.211 225 L C 2.695 179.376 176.870 -0.315 0.000 1.071 225 L CA 2.080 56.745 54.840 -0.292 0.000 0.749 225 L CB -1.016 40.653 42.059 -0.652 0.000 0.890 225 L HN 0.256 nan 8.230 nan 0.000 0.431 226 H N -0.643 118.276 119.070 -0.252 0.000 2.352 226 H HA -0.070 4.506 4.556 0.035 0.000 0.299 226 H C 2.409 177.508 175.328 -0.382 0.000 1.097 226 H CA 1.356 57.207 56.048 -0.328 0.000 1.311 226 H CB -0.053 29.503 29.762 -0.343 0.000 1.377 226 H HN 0.246 nan 8.280 nan 0.000 0.504 227 R N 0.625 120.873 120.500 -0.420 0.000 2.075 227 R HA -0.057 4.304 4.340 0.035 0.000 0.232 227 R C 2.534 178.665 176.300 -0.282 0.000 1.126 227 R CA 0.469 56.208 56.100 -0.602 0.000 0.963 227 R CB -0.770 28.740 30.300 -1.317 0.000 0.858 227 R HN 0.166 nan 8.270 nan 0.000 0.435 228 V N 0.121 120.036 119.914 0.002 0.000 2.295 228 V HA -0.303 3.838 4.120 0.035 0.000 0.246 228 V C 2.546 178.741 176.094 0.168 0.000 1.049 228 V CA 1.715 64.136 62.300 0.201 0.000 1.024 228 V CB -0.552 31.423 31.823 0.253 0.000 0.648 228 V HN 0.314 nan 8.190 nan 0.000 0.447 229 C N -0.457 118.848 119.300 0.009 0.000 2.425 229 C HA -0.157 4.324 4.460 0.035 0.000 0.277 229 C C 2.728 177.721 174.990 0.006 0.000 1.280 229 C CA 1.190 60.203 59.018 -0.008 0.000 1.744 229 C CB -0.922 26.741 27.740 -0.129 0.000 1.989 229 C HN 0.671 nan 8.230 nan 0.000 0.491 230 E N 0.996 121.155 120.200 -0.068 0.000 2.058 230 E HA -0.254 4.117 4.350 0.035 0.000 0.194 230 E C 1.409 177.954 176.600 -0.091 0.000 0.997 230 E CA 1.645 57.983 56.400 -0.103 0.000 0.801 230 E CB -0.118 29.477 29.700 -0.176 0.000 0.746 230 E HN 0.553 nan 8.360 nan 0.000 0.450 231 D N -0.436 119.902 120.400 -0.104 0.000 2.182 231 D HA -0.160 4.502 4.640 0.035 0.000 0.201 231 D C 1.192 177.332 176.300 -0.267 0.000 0.986 231 D CA 0.964 54.845 54.000 -0.200 0.000 0.847 231 D CB -0.229 40.402 40.800 -0.283 0.000 0.942 231 D HN 0.250 nan 8.370 nan 0.000 0.467 232 F N -0.346 119.546 119.950 -0.098 0.000 2.732 232 F HA 0.267 4.815 4.527 0.035 0.000 0.303 232 F C 1.732 177.465 175.800 -0.110 0.000 1.110 232 F CA 0.175 58.111 58.000 -0.108 0.000 1.355 232 F CB 0.212 39.114 39.000 -0.164 0.000 1.081 232 F HN -0.035 nan 8.300 nan 0.000 0.565 233 G N 1.369 110.187 108.800 0.030 0.000 2.221 233 G HA2 -0.185 3.797 3.960 0.035 0.000 0.265 233 G HA3 -0.185 3.797 3.960 0.035 0.000 0.265 233 G C -0.019 174.874 174.900 -0.011 0.000 1.041 233 G CA 0.374 45.475 45.100 0.001 0.000 0.807 233 G HN 0.546 nan 8.290 nan 0.000 0.502 234 V N -3.239 116.646 119.914 -0.049 0.000 3.155 234 V HA 0.910 5.051 4.120 0.035 0.000 0.313 234 V C 0.220 176.254 176.094 -0.100 0.000 1.162 234 V CA -1.888 60.351 62.300 -0.102 0.000 1.048 234 V CB 2.298 33.957 31.823 -0.274 0.000 1.092 234 V HN 0.297 nan 8.190 nan 0.000 0.447 235 I N 1.276 121.786 120.570 -0.101 0.000 2.509 235 I HA 0.770 4.961 4.170 0.035 0.000 0.293 235 I C 0.189 176.239 176.117 -0.111 0.000 1.020 235 I CA -0.804 60.439 61.300 -0.096 0.000 1.088 235 I CB 1.977 39.925 38.000 -0.088 0.000 1.267 235 I HN 0.998 nan 8.210 nan 0.000 0.430 236 A N 3.955 126.689 122.820 -0.143 0.000 2.274 236 A HA 0.622 4.963 4.320 0.035 0.000 0.309 236 A C -0.250 177.155 177.584 -0.299 0.000 1.226 236 A CA -0.341 51.562 52.037 -0.224 0.000 0.853 236 A CB 0.983 19.683 19.000 -0.499 0.000 1.146 236 A HN 0.609 nan 8.150 nan 0.000 0.518 237 T N 1.705 116.143 114.554 -0.193 0.000 2.794 237 T HA 0.556 4.927 4.350 0.035 0.000 0.280 237 T C -0.488 174.165 174.700 -0.079 0.000 0.987 237 T CA -0.292 61.701 62.100 -0.178 0.000 0.993 237 T CB -0.049 68.773 68.868 -0.077 0.000 0.939 237 T HN 0.347 nan 8.240 nan 0.000 0.449 238 F N 2.153 122.139 119.950 0.061 0.000 2.639 238 F HA 0.326 4.875 4.527 0.036 0.000 0.300 238 F C 0.964 176.775 175.800 0.017 0.000 1.109 238 F CA -1.455 56.563 58.000 0.030 0.000 1.335 238 F CB -0.572 38.434 39.000 0.011 0.000 1.014 238 F HN 0.565 nan 8.300 nan 0.000 0.537 239 D N 2.349 122.839 120.400 0.150 0.000 2.458 239 D HA 0.041 4.702 4.640 0.035 0.000 0.243 239 D C -1.453 174.900 176.300 0.088 0.000 1.146 239 D CA -1.221 52.837 54.000 0.097 0.000 0.877 239 D CB 1.243 42.073 40.800 0.050 0.000 1.176 239 D HN -0.075 nan 8.370 nan 0.000 0.461 240 P HA -0.034 nan 4.420 nan 0.000 0.233 240 P C -0.188 177.156 177.300 0.074 0.000 1.167 240 P CA 0.763 63.907 63.100 0.074 0.000 0.770 240 P CB 0.264 32.009 31.700 0.075 0.000 0.837 241 K N 0.347 120.787 120.400 0.068 0.000 3.050 241 K HA 0.242 4.583 4.320 0.035 0.000 0.185 241 K C -2.065 174.564 176.600 0.050 0.000 1.147 241 K CA -1.620 54.709 56.287 0.070 0.000 0.916 241 K CB 0.512 33.065 32.500 0.087 0.000 1.119 241 K HN -0.168 nan 8.250 nan 0.000 0.605 242 P HA -0.028 nan 4.420 nan 0.000 0.221 242 P C -0.059 177.216 177.300 -0.041 0.000 1.150 242 P CA 0.623 63.707 63.100 -0.026 0.000 0.800 242 P CB 0.447 32.101 31.700 -0.076 0.000 0.787 243 I N 1.576 122.143 120.570 -0.005 0.000 2.468 243 I HA 0.311 4.502 4.170 0.035 0.000 0.284 243 I C -2.606 173.621 176.117 0.183 0.000 1.038 243 I CA -3.072 58.253 61.300 0.042 0.000 1.083 243 I CB 1.640 39.593 38.000 -0.080 0.000 1.223 243 I HN -0.197 nan 8.210 nan 0.000 0.443 244 P HA 0.412 nan 4.420 nan 0.000 0.272 244 P C 0.467 177.937 177.300 0.284 0.000 1.230 244 P CA 0.620 63.839 63.100 0.198 0.000 0.788 244 P CB 1.188 32.981 31.700 0.155 0.000 0.949 245 G N 1.503 110.419 108.800 0.193 0.000 2.445 245 G HA2 -0.228 3.753 3.960 0.035 0.000 0.212 245 G HA3 -0.228 3.753 3.960 0.035 0.000 0.212 245 G C -0.120 174.792 174.900 0.021 0.000 1.217 245 G CA -0.177 45.000 45.100 0.129 0.000 1.002 245 G HN 0.648 nan 8.290 nan 0.000 0.574 246 N N 1.346 119.923 118.700 -0.203 0.000 3.243 246 N HA 0.382 5.144 4.740 0.035 0.000 0.310 246 N C -1.158 173.821 175.510 -0.885 0.000 1.313 246 N CA 0.047 52.862 53.050 -0.391 0.000 1.204 246 N CB -0.658 37.576 38.487 -0.422 0.000 1.483 246 N HN 0.447 nan 8.380 nan 0.000 0.553 247 W N 0.129 121.222 121.300 -0.346 0.000 3.129 247 W HA 0.388 5.069 4.660 0.035 0.000 0.333 247 W C -0.122 176.160 176.519 -0.395 0.000 1.141 247 W CA -1.044 56.166 57.345 -0.225 0.000 1.224 247 W CB 0.660 30.145 29.460 0.043 0.000 1.393 247 W HN -0.075 nan 8.180 nan 0.000 0.499 248 N N 0.752 119.462 118.700 0.017 0.000 2.416 248 N HA 0.377 5.138 4.740 0.035 0.000 0.246 248 N C 0.452 176.002 175.510 0.066 0.000 1.260 248 N CA 0.544 53.600 53.050 0.010 0.000 0.897 248 N CB 0.577 39.131 38.487 0.111 0.000 1.110 248 N HN 0.612 nan 8.380 nan 0.000 0.439 249 G N -1.131 107.716 108.800 0.080 0.000 2.557 249 G HA2 0.656 4.637 3.960 0.035 0.000 0.302 249 G HA3 0.656 4.637 3.960 0.035 0.000 0.302 249 G C -1.230 173.711 174.900 0.070 0.000 1.311 249 G CA -0.483 44.667 45.100 0.083 0.000 1.030 249 G HN 0.631 nan 8.290 nan 0.000 0.509 250 A N -0.856 121.997 122.820 0.055 0.000 2.318 250 A HA 0.829 5.170 4.320 0.035 0.000 0.317 250 A C 0.312 177.896 177.584 -0.001 0.000 1.159 250 A CA 0.100 52.150 52.037 0.021 0.000 0.799 250 A CB 1.258 20.284 19.000 0.043 0.000 1.194 250 A HN 1.356 nan 8.150 nan 0.000 0.479 251 G N -0.874 107.884 108.800 -0.070 0.000 2.932 251 G HA2 0.490 4.471 3.960 0.035 0.000 0.283 251 G HA3 0.490 4.471 3.960 0.035 0.000 0.283 251 G C -0.752 174.015 174.900 -0.223 0.000 1.336 251 G CA -0.266 44.783 45.100 -0.085 0.000 1.056 251 G HN 1.167 nan 8.290 nan 0.000 0.522 252 C N 1.182 120.365 119.300 -0.194 0.000 3.495 252 C HA 0.451 4.932 4.460 0.035 0.000 0.201 252 C C 0.205 175.097 174.990 -0.164 0.000 1.408 252 C CA -0.772 58.084 59.018 -0.271 0.000 1.367 252 C CB -2.229 25.323 27.740 -0.315 0.000 1.845 252 C HN 0.740 nan 8.230 nan 0.000 0.500 253 H N 1.606 120.603 119.070 -0.122 0.000 3.125 253 H HA 0.100 4.677 4.556 0.035 0.000 0.310 253 H C 0.518 175.801 175.328 -0.075 0.000 0.980 253 H CA 0.581 56.587 56.048 -0.069 0.000 1.422 253 H CB 0.607 30.363 29.762 -0.010 0.000 1.432 253 H HN 0.418 nan 8.280 nan 0.000 0.577 254 T N 5.146 119.738 114.554 0.064 0.000 2.788 254 T HA 0.139 4.510 4.350 0.035 0.000 0.296 254 T C 0.199 174.963 174.700 0.107 0.000 1.009 254 T CA -0.973 61.152 62.100 0.041 0.000 0.949 254 T CB 0.270 69.114 68.868 -0.041 0.000 0.946 254 T HN 0.572 nan 8.240 nan 0.000 0.453 255 N N 2.495 121.261 118.700 0.111 0.000 2.524 255 N HA 0.545 5.306 4.740 0.035 0.000 0.283 255 N C -1.185 174.397 175.510 0.121 0.000 1.142 255 N CA -0.325 52.782 53.050 0.096 0.000 0.984 255 N CB 1.465 39.963 38.487 0.019 0.000 1.155 255 N HN 0.432 nan 8.380 nan 0.000 0.467 256 F N 0.855 120.646 119.950 -0.265 0.000 2.615 256 F HA 0.373 4.921 4.527 0.035 0.000 0.312 256 F C -1.148 174.460 175.800 -0.320 0.000 1.119 256 F CA -0.815 56.953 58.000 -0.386 0.000 0.979 256 F CB 1.179 39.904 39.000 -0.459 0.000 1.266 256 F HN 0.481 nan 8.300 nan 0.000 0.444 257 S N 2.510 117.749 115.700 -0.769 0.000 2.556 257 S HA 0.851 5.342 4.470 0.035 0.000 0.271 257 S C -0.809 173.304 174.600 -0.810 0.000 1.135 257 S CA -0.301 57.464 58.200 -0.726 0.000 0.858 257 S CB 1.737 64.760 63.200 -0.294 0.000 1.114 257 S HN 0.945 nan 8.310 nan 0.000 0.468 258 T N -1.130 113.047 114.554 -0.628 0.000 2.937 258 T HA 0.502 4.873 4.350 0.035 0.000 0.283 258 T C 0.971 175.417 174.700 -0.424 0.000 1.012 258 T CA -0.927 60.906 62.100 -0.444 0.000 0.997 258 T CB 1.390 70.073 68.868 -0.309 0.000 1.136 258 T HN 0.732 nan 8.240 nan 0.000 0.551 259 K N 0.090 120.276 120.400 -0.357 0.000 2.063 259 K HA -0.147 4.195 4.320 0.035 0.000 0.208 259 K C 2.345 178.786 176.600 -0.265 0.000 1.048 259 K CA 1.508 57.605 56.287 -0.318 0.000 0.928 259 K CB -0.848 31.555 32.500 -0.161 0.000 0.713 259 K HN 0.708 nan 8.250 nan 0.000 0.442 260 A N 1.008 123.651 122.820 -0.297 0.000 1.933 260 A HA -0.146 4.195 4.320 0.035 0.000 0.218 260 A C 2.073 179.561 177.584 -0.160 0.000 1.175 260 A CA 1.587 53.404 52.037 -0.366 0.000 0.628 260 A CB -0.404 18.091 19.000 -0.840 0.000 0.814 260 A HN 0.348 nan 8.150 nan 0.000 0.444 261 M N -1.095 118.421 119.600 -0.140 0.000 2.374 261 M HA -0.090 4.411 4.480 0.035 0.000 0.264 261 M C 2.079 178.351 176.300 -0.046 0.000 1.067 261 M CA 1.114 56.405 55.300 -0.016 0.000 1.103 261 M CB -0.165 32.396 32.600 -0.065 0.000 1.402 261 M HN 0.322 nan 8.290 nan 0.000 0.444 262 R N -0.202 120.216 120.500 -0.137 0.000 2.246 262 R HA 0.105 4.467 4.340 0.035 0.000 0.199 262 R C 0.466 176.722 176.300 -0.074 0.000 0.984 262 R CA 0.261 56.284 56.100 -0.128 0.000 1.015 262 R CB 0.087 30.222 30.300 -0.276 0.000 0.930 262 R HN 0.443 nan 8.270 nan 0.000 0.475 263 E N 1.033 121.197 120.200 -0.059 0.000 2.376 263 E HA 0.012 4.383 4.350 0.035 0.000 0.254 263 E C -0.214 176.394 176.600 0.014 0.000 1.213 263 E CA -0.456 55.931 56.400 -0.022 0.000 0.945 263 E CB 0.551 30.240 29.700 -0.019 0.000 1.057 263 E HN -0.069 nan 8.360 nan 0.000 0.479 264 E N 1.247 121.457 120.200 0.016 0.000 2.502 264 E HA -0.110 4.261 4.350 0.035 0.000 0.261 264 E C -0.366 176.252 176.600 0.030 0.000 0.974 264 E CA 0.495 56.906 56.400 0.018 0.000 0.936 264 E CB -0.015 29.693 29.700 0.012 0.000 0.926 264 E HN 0.529 nan 8.360 nan 0.000 0.459 265 N N 0.859 119.567 118.700 0.014 0.000 2.741 265 N HA -0.215 4.546 4.740 0.035 0.000 0.250 265 N C 0.953 176.472 175.510 0.015 0.000 1.115 265 N CA 0.539 53.587 53.050 -0.003 0.000 0.724 265 N CB -0.879 37.595 38.487 -0.022 0.000 1.090 265 N HN 0.648 nan 8.380 nan 0.000 0.558 266 G N -0.230 108.612 108.800 0.070 0.000 2.559 266 G HA2 -0.153 3.828 3.960 0.035 0.000 0.216 266 G HA3 -0.153 3.828 3.960 0.035 0.000 0.216 266 G C 1.353 176.307 174.900 0.090 0.000 1.126 266 G CA 0.530 45.727 45.100 0.162 0.000 0.778 266 G HN 0.291 nan 8.290 nan 0.000 0.543 267 L N 0.995 122.224 121.223 0.010 0.000 2.081 267 L HA -0.059 4.302 4.340 0.035 0.000 0.212 267 L C 2.643 179.471 176.870 -0.069 0.000 1.080 267 L CA 2.183 57.011 54.840 -0.020 0.000 0.754 267 L CB -0.468 41.570 42.059 -0.036 0.000 0.893 267 L HN 0.268 nan 8.230 nan 0.000 0.433 268 K N -1.359 118.950 120.400 -0.153 0.000 2.034 268 K HA -0.275 4.067 4.320 0.035 0.000 0.214 268 K C 2.100 178.524 176.600 -0.294 0.000 1.051 268 K CA 2.430 58.542 56.287 -0.291 0.000 0.931 268 K CB -0.417 31.787 32.500 -0.494 0.000 0.715 268 K HN 0.408 nan 8.250 nan 0.000 0.446 269 Y N 0.581 120.865 120.300 -0.027 0.000 2.337 269 Y HA -0.019 4.553 4.550 0.037 0.000 0.293 269 Y C 2.095 177.986 175.900 -0.015 0.000 1.123 269 Y CA 0.628 58.715 58.100 -0.022 0.000 1.201 269 Y CB -0.180 38.264 38.460 -0.028 0.000 1.011 269 Y HN 0.025 nan 8.280 nan 0.000 0.545 270 I N 0.209 120.850 120.570 0.119 0.000 2.163 270 I HA -0.316 3.876 4.170 0.035 0.000 0.243 270 I C 2.132 178.203 176.117 -0.077 0.000 1.085 270 I CA 1.716 63.056 61.300 0.067 0.000 1.347 270 I CB -0.331 37.728 38.000 0.098 0.000 1.044 270 I HN 0.240 nan 8.210 nan 0.000 0.408 271 E N 0.482 120.642 120.200 -0.067 0.000 2.106 271 E HA -0.225 4.146 4.350 0.035 0.000 0.192 271 E C 2.104 178.659 176.600 -0.076 0.000 0.984 271 E CA 1.044 57.391 56.400 -0.088 0.000 0.806 271 E CB -0.021 29.633 29.700 -0.077 0.000 0.750 271 E HN 0.466 nan 8.360 nan 0.000 0.458 272 E N 0.311 120.485 120.200 -0.044 0.000 2.085 272 E HA -0.229 4.142 4.350 0.035 0.000 0.194 272 E C 2.030 178.627 176.600 -0.006 0.000 0.994 272 E CA 1.003 57.397 56.400 -0.011 0.000 0.801 272 E CB -0.107 29.621 29.700 0.047 0.000 0.743 272 E HN 0.241 nan 8.360 nan 0.000 0.453 273 A N 0.954 123.771 122.820 -0.004 0.000 1.897 273 A HA -0.130 4.212 4.320 0.035 0.000 0.215 273 A C 2.141 179.663 177.584 -0.104 0.000 1.181 273 A CA 0.880 52.929 52.037 0.019 0.000 0.620 273 A CB -0.456 18.638 19.000 0.157 0.000 0.821 273 A HN 0.128 nan 8.150 nan 0.000 0.443 274 I N -0.423 119.993 120.570 -0.256 0.000 2.226 274 I HA -0.247 3.944 4.170 0.035 0.000 0.245 274 I C 2.517 178.581 176.117 -0.090 0.000 1.100 274 I CA 1.774 62.959 61.300 -0.191 0.000 1.374 274 I CB -0.271 37.609 38.000 -0.201 0.000 1.057 274 I HN 0.474 nan 8.210 nan 0.000 0.413 275 E N 1.815 121.960 120.200 -0.091 0.000 2.085 275 E HA -0.246 4.125 4.350 0.035 0.000 0.194 275 E C 2.024 178.543 176.600 -0.136 0.000 0.994 275 E CA 1.710 58.050 56.400 -0.100 0.000 0.801 275 E CB -0.066 29.595 29.700 -0.066 0.000 0.743 275 E HN 0.314 nan 8.360 nan 0.000 0.453 276 K N -0.091 120.255 120.400 -0.091 0.000 2.057 276 K HA -0.086 4.255 4.320 0.035 0.000 0.207 276 K C 2.248 178.756 176.600 -0.153 0.000 1.049 276 K CA 1.487 57.725 56.287 -0.081 0.000 0.931 276 K CB -0.230 32.267 32.500 -0.004 0.000 0.714 276 K HN 0.199 nan 8.250 nan 0.000 0.440 277 L N 1.186 122.302 121.223 -0.177 0.000 2.201 277 L HA -0.160 4.201 4.340 0.035 0.000 0.212 277 L C 2.584 179.019 176.870 -0.725 0.000 1.105 277 L CA 1.129 55.799 54.840 -0.283 0.000 0.775 277 L CB -0.605 41.429 42.059 -0.041 0.000 0.913 277 L HN 0.277 nan 8.230 nan 0.000 0.440 278 S N -0.036 115.083 115.700 -0.968 0.000 2.419 278 S HA -0.195 4.296 4.470 0.035 0.000 0.233 278 S C 1.739 175.942 174.600 -0.662 0.000 1.016 278 S CA 0.965 58.321 58.200 -1.406 0.000 0.974 278 S CB -0.239 62.526 63.200 -0.725 0.000 0.786 278 S HN 0.444 nan 8.310 nan 0.000 0.492 279 K N 0.115 120.290 120.400 -0.375 0.000 2.404 279 K HA 0.288 4.630 4.320 0.035 0.000 0.194 279 K C 1.176 177.710 176.600 -0.111 0.000 1.023 279 K CA 0.054 56.228 56.287 -0.188 0.000 1.094 279 K CB 0.220 32.642 32.500 -0.130 0.000 0.841 279 K HN 0.195 nan 8.250 nan 0.000 0.523 280 R N -0.186 120.242 120.500 -0.119 0.000 2.698 280 R HA 0.076 4.437 4.340 0.035 0.000 0.422 280 R C 0.674 177.050 176.300 0.126 0.000 1.073 280 R CA -0.006 56.109 56.100 0.025 0.000 1.054 280 R CB 0.077 30.401 30.300 0.040 0.000 1.373 280 R HN 0.172 nan 8.270 nan 0.000 0.593 281 H N 0.277 119.340 119.070 -0.012 0.000 2.326 281 H HA -0.029 4.548 4.556 0.036 0.000 0.301 281 H C 1.698 177.096 175.328 0.117 0.000 1.081 281 H CA 1.909 58.005 56.048 0.080 0.000 1.334 281 H CB 0.538 30.378 29.762 0.130 0.000 1.385 281 H HN 0.187 nan 8.280 nan 0.000 0.504 282 Q N -0.952 118.900 119.800 0.086 0.000 2.124 282 Q HA -0.203 4.158 4.340 0.035 0.000 0.202 282 Q C 1.949 177.948 176.000 -0.002 0.000 0.977 282 Q CA 1.602 57.413 55.803 0.013 0.000 0.850 282 Q CB -0.228 28.562 28.738 0.086 0.000 0.901 282 Q HN 0.602 nan 8.270 nan 0.000 0.429 283 Y N 0.454 120.734 120.300 -0.033 0.000 2.145 283 Y HA -0.271 4.298 4.550 0.032 0.000 0.286 283 Y C 2.128 177.926 175.900 -0.171 0.000 1.145 283 Y CA 1.831 59.898 58.100 -0.054 0.000 1.148 283 Y CB -0.168 38.296 38.460 0.008 0.000 0.981 283 Y HN 0.235 nan 8.280 nan 0.000 0.507 284 H N -0.937 118.015 119.070 -0.198 0.000 2.357 284 H HA -0.156 4.423 4.556 0.037 0.000 0.301 284 H C 2.248 177.037 175.328 -0.897 0.000 1.082 284 H CA 1.389 57.036 56.048 -0.668 0.000 1.342 284 H CB 0.073 29.455 29.762 -0.633 0.000 1.389 284 H HN 0.305 nan 8.280 nan 0.000 0.511 285 I N 1.304 121.609 120.570 -0.441 0.000 2.151 285 I HA -0.290 3.901 4.170 0.035 0.000 0.243 285 I C 2.413 178.419 176.117 -0.185 0.000 1.080 285 I CA 1.317 62.453 61.300 -0.274 0.000 1.339 285 I CB -0.826 37.027 38.000 -0.245 0.000 1.039 285 I HN 0.241 nan 8.210 nan 0.000 0.409 286 R N 0.363 120.732 120.500 -0.219 0.000 2.120 286 R HA -0.092 4.269 4.340 0.035 0.000 0.234 286 R C 2.085 178.269 176.300 -0.193 0.000 1.123 286 R CA 1.378 57.369 56.100 -0.181 0.000 0.975 286 R CB -0.270 29.903 30.300 -0.211 0.000 0.866 286 R HN 0.371 nan 8.270 nan 0.000 0.446 287 A N -0.403 122.235 122.820 -0.305 0.000 2.169 287 A HA -0.035 4.306 4.320 0.035 0.000 0.212 287 A C 0.894 178.542 177.584 0.108 0.000 1.153 287 A CA 0.535 52.454 52.037 -0.197 0.000 0.756 287 A CB 0.052 18.830 19.000 -0.370 0.000 0.813 287 A HN 0.216 nan 8.150 nan 0.000 0.471 288 Y N 0.347 120.606 120.300 -0.068 0.000 2.458 288 Y HA 0.238 4.808 4.550 0.034 0.000 0.256 288 Y C -0.103 175.786 175.900 -0.017 0.000 1.159 288 Y CA -0.728 57.354 58.100 -0.029 0.000 1.261 288 Y CB -0.089 38.377 38.460 0.009 0.000 1.119 288 Y HN 0.655 nan 8.280 nan 0.000 0.524 289 D N -3.358 117.120 120.400 0.130 0.000 2.602 289 D HA 0.318 4.979 4.640 0.035 0.000 0.236 289 D C -2.789 173.552 176.300 0.069 0.000 1.209 289 D CA -2.073 51.978 54.000 0.084 0.000 0.831 289 D CB 1.874 42.722 40.800 0.079 0.000 1.478 289 D HN -0.328 nan 8.370 nan 0.000 0.438 290 P HA 0.073 nan 4.420 nan 0.000 0.242 290 P C -0.025 177.311 177.300 0.059 0.000 1.197 290 P CA 0.576 63.723 63.100 0.078 0.000 0.765 290 P CB 0.202 31.962 31.700 0.102 0.000 0.936 291 K N -0.503 119.929 120.400 0.052 0.000 2.699 291 K HA 0.357 4.699 4.320 0.035 0.000 0.210 291 K C 0.805 177.423 176.600 0.029 0.000 1.076 291 K CA 0.109 56.420 56.287 0.041 0.000 1.109 291 K CB -0.240 32.287 32.500 0.044 0.000 0.862 291 K HN -0.004 nan 8.250 nan 0.000 0.470 292 G N 0.814 109.625 108.800 0.017 0.000 2.187 292 G HA2 -0.320 3.662 3.960 0.035 0.000 0.261 292 G HA3 -0.320 3.662 3.960 0.035 0.000 0.261 292 G C 0.720 175.618 174.900 -0.003 0.000 1.000 292 G CA 0.630 45.726 45.100 -0.007 0.000 0.718 292 G HN 0.632 nan 8.290 nan 0.000 0.519 293 G N -1.751 107.061 108.800 0.021 0.000 2.296 293 G HA2 -0.172 3.810 3.960 0.035 0.000 0.188 293 G HA3 -0.172 3.810 3.960 0.035 0.000 0.188 293 G C 1.172 176.100 174.900 0.047 0.000 1.000 293 G CA 0.540 45.659 45.100 0.031 0.000 0.672 293 G HN 0.983 nan 8.290 nan 0.000 0.483 294 L N 0.671 121.921 121.223 0.045 0.000 2.156 294 L HA 0.087 4.448 4.340 0.035 0.000 0.208 294 L C 2.394 179.299 176.870 0.058 0.000 1.095 294 L CA 1.500 56.370 54.840 0.050 0.000 0.770 294 L CB -0.318 41.767 42.059 0.043 0.000 0.914 294 L HN 0.094 nan 8.230 nan 0.000 0.439 295 D N -0.067 120.370 120.400 0.061 0.000 2.103 295 D HA -0.149 4.512 4.640 0.035 0.000 0.199 295 D C 1.914 178.260 176.300 0.076 0.000 0.978 295 D CA 0.934 54.974 54.000 0.067 0.000 0.829 295 D CB -0.242 40.599 40.800 0.068 0.000 0.981 295 D HN 0.139 nan 8.370 nan 0.000 0.464 296 N N 0.756 119.505 118.700 0.082 0.000 2.348 296 N HA -0.100 4.661 4.740 0.035 0.000 0.185 296 N C 1.549 177.118 175.510 0.097 0.000 1.019 296 N CA 0.745 53.852 53.050 0.095 0.000 0.880 296 N CB -0.079 38.473 38.487 0.109 0.000 0.965 296 N HN 0.094 nan 8.380 nan 0.000 0.437 297 A N 0.854 123.726 122.820 0.087 0.000 1.978 297 A HA -0.114 4.227 4.320 0.035 0.000 0.220 297 A C 2.190 179.832 177.584 0.097 0.000 1.170 297 A CA 1.102 53.193 52.037 0.089 0.000 0.636 297 A CB -0.291 18.755 19.000 0.076 0.000 0.810 297 A HN 0.275 nan 8.150 nan 0.000 0.448 298 R N -1.568 118.988 120.500 0.094 0.000 2.236 298 R HA 0.040 4.401 4.340 0.035 0.000 0.208 298 R C 2.279 178.650 176.300 0.119 0.000 1.036 298 R CA 1.177 57.338 56.100 0.101 0.000 1.001 298 R CB -0.065 30.287 30.300 0.088 0.000 0.896 298 R HN 0.612 nan 8.270 nan 0.000 0.464 299 R N 0.310 120.881 120.500 0.119 0.000 2.140 299 R HA 0.153 4.514 4.340 0.035 0.000 0.200 299 R C 0.321 176.709 176.300 0.146 0.000 1.069 299 R CA 0.156 56.336 56.100 0.133 0.000 1.088 299 R CB 0.360 30.730 30.300 0.117 0.000 1.012 299 R HN 0.039 nan 8.270 nan 0.000 0.500 300 L N 3.192 124.493 121.223 0.130 0.000 2.384 300 L HA 0.144 4.505 4.340 0.035 0.000 0.258 300 L C 0.623 177.559 176.870 0.110 0.000 1.266 300 L CA -0.116 54.796 54.840 0.121 0.000 1.162 300 L CB 0.892 43.028 42.059 0.128 0.000 1.375 300 L HN 0.412 nan 8.230 nan 0.000 0.420 301 T N -3.927 110.703 114.554 0.125 0.000 3.040 301 T HA 0.163 4.534 4.350 0.035 0.000 0.250 301 T C 1.518 176.211 174.700 -0.011 0.000 1.058 301 T CA 0.409 62.591 62.100 0.137 0.000 0.988 301 T CB 0.685 69.728 68.868 0.291 0.000 0.993 301 T HN 0.631 nan 8.240 nan 0.000 0.519 302 G N 0.861 109.613 108.800 -0.081 0.000 2.212 302 G HA2 -0.238 3.743 3.960 0.035 0.000 0.266 302 G HA3 -0.238 3.743 3.960 0.035 0.000 0.266 302 G C -0.033 174.600 174.900 -0.446 0.000 0.978 302 G CA 0.303 45.236 45.100 -0.279 0.000 0.632 302 G HN 0.585 nan 8.290 nan 0.000 0.537 303 F N -1.337 118.602 119.950 -0.018 0.000 2.461 303 F HA 0.649 5.197 4.527 0.035 0.000 0.332 303 F C 1.579 177.352 175.800 -0.044 0.000 1.073 303 F CA -0.121 57.806 58.000 -0.123 0.000 1.017 303 F CB 0.658 39.517 39.000 -0.235 0.000 1.301 303 F HN 0.240 nan 8.300 nan 0.000 0.492 304 H N -0.467 118.736 119.070 0.221 0.000 2.713 304 H HA -0.175 4.402 4.556 0.035 0.000 0.311 304 H C -0.182 175.197 175.328 0.084 0.000 1.175 304 H CA 0.690 56.811 56.048 0.122 0.000 1.143 304 H CB -1.681 28.158 29.762 0.128 0.000 1.434 304 H HN 0.636 nan 8.280 nan 0.000 0.418 305 E N -1.956 118.308 120.200 0.107 0.000 2.694 305 E HA -0.209 4.162 4.350 0.035 0.000 0.272 305 E C 0.165 176.804 176.600 0.064 0.000 1.040 305 E CA 0.876 57.312 56.400 0.061 0.000 0.809 305 E CB -1.398 28.341 29.700 0.066 0.000 1.389 305 E HN 0.715 nan 8.360 nan 0.000 0.413 306 T N -2.413 112.177 114.554 0.059 0.000 2.932 306 T HA 0.622 4.993 4.350 0.035 0.000 0.289 306 T C 0.269 174.956 174.700 -0.022 0.000 1.039 306 T CA -0.245 61.883 62.100 0.047 0.000 1.024 306 T CB 2.125 71.054 68.868 0.101 0.000 1.090 306 T HN 0.173 nan 8.240 nan 0.000 0.496 307 S N 1.837 117.523 115.700 -0.022 0.000 2.646 307 S HA 0.375 4.866 4.470 0.035 0.000 0.276 307 S C 0.112 174.701 174.600 -0.018 0.000 1.222 307 S CA -1.029 57.139 58.200 -0.054 0.000 1.014 307 S CB 0.496 63.658 63.200 -0.063 0.000 0.991 307 S HN 0.847 nan 8.310 nan 0.000 0.533 308 N N 0.558 119.230 118.700 -0.047 0.000 2.497 308 N HA 0.056 4.817 4.740 0.035 0.000 0.268 308 N C 1.020 176.573 175.510 0.070 0.000 1.171 308 N CA -0.135 52.912 53.050 -0.006 0.000 0.948 308 N CB 0.518 38.978 38.487 -0.046 0.000 1.069 308 N HN 0.812 nan 8.380 nan 0.000 0.460 309 I N 3.636 124.277 120.570 0.118 0.000 2.399 309 I HA -0.333 3.858 4.170 0.035 0.000 0.254 309 I C 1.262 177.554 176.117 0.291 0.000 1.146 309 I CA 1.217 62.637 61.300 0.199 0.000 1.412 309 I CB 0.066 38.154 38.000 0.147 0.000 1.076 309 I HN 0.537 nan 8.210 nan 0.000 0.432 310 N N 0.586 119.380 118.700 0.157 0.000 2.416 310 N HA -0.005 4.756 4.740 0.035 0.000 0.177 310 N C -0.248 175.265 175.510 0.005 0.000 1.036 310 N CA 0.699 53.819 53.050 0.118 0.000 0.901 310 N CB -0.040 38.487 38.487 0.066 0.000 0.976 310 N HN 0.415 nan 8.380 nan 0.000 0.444 311 D N -0.120 120.233 120.400 -0.077 0.000 2.248 311 D HA 0.157 4.818 4.640 0.035 0.000 0.246 311 D C -0.890 175.210 176.300 -0.334 0.000 1.027 311 D CA -0.487 53.410 54.000 -0.173 0.000 0.853 311 D CB 1.759 42.499 40.800 -0.100 0.000 1.243 311 D HN -0.096 nan 8.370 nan 0.000 0.462 312 F N 1.896 121.562 119.950 -0.473 0.000 2.408 312 F HA 0.328 4.876 4.527 0.035 0.000 0.344 312 F C -0.013 175.697 175.800 -0.150 0.000 1.112 312 F CA -0.159 57.647 58.000 -0.322 0.000 1.096 312 F CB 0.823 39.664 39.000 -0.265 0.000 1.129 312 F HN 0.259 nan 8.300 nan 0.000 0.486 313 S N 4.165 119.500 115.700 -0.609 0.000 2.579 313 S HA 0.946 5.437 4.470 0.035 0.000 0.272 313 S C -1.222 173.089 174.600 -0.482 0.000 1.141 313 S CA -0.744 57.242 58.200 -0.357 0.000 0.843 313 S CB 1.526 64.600 63.200 -0.210 0.000 1.122 313 S HN 1.086 nan 8.310 nan 0.000 0.468 314 A N 0.197 122.879 122.820 -0.229 0.000 2.515 314 A HA 1.026 5.368 4.320 0.035 0.000 0.298 314 A C -0.112 177.415 177.584 -0.094 0.000 1.059 314 A CA -0.383 51.555 52.037 -0.165 0.000 0.698 314 A CB 1.464 20.413 19.000 -0.085 0.000 1.289 314 A HN 2.035 nan 8.150 nan 0.000 0.404 315 G N -0.478 108.275 108.800 -0.077 0.000 2.632 315 G HA2 0.566 4.547 3.960 0.035 0.000 0.292 315 G HA3 0.566 4.547 3.960 0.035 0.000 0.292 315 G C -1.306 173.567 174.900 -0.045 0.000 1.465 315 G CA -0.469 44.597 45.100 -0.058 0.000 0.824 315 G HN 1.124 nan 8.290 nan 0.000 0.509 316 V N 1.472 121.363 119.914 -0.039 0.000 2.521 316 V HA 0.390 4.532 4.120 0.035 0.000 0.286 316 V C 1.493 177.567 176.094 -0.033 0.000 1.034 316 V CA 1.257 63.537 62.300 -0.034 0.000 1.045 316 V CB 0.453 32.257 31.823 -0.033 0.000 0.974 316 V HN 2.463 nan 8.190 nan 0.000 0.480 317 A N 4.196 126.999 122.820 -0.028 0.000 2.847 317 A HA -0.207 4.135 4.320 0.035 0.000 0.263 317 A C 0.586 178.151 177.584 -0.032 0.000 1.391 317 A CA 1.163 53.186 52.037 -0.024 0.000 0.866 317 A CB -2.015 16.973 19.000 -0.021 0.000 1.057 317 A HN 0.949 nan 8.150 nan 0.000 0.673 318 N N -0.184 118.491 118.700 -0.042 0.000 2.546 318 N HA 0.417 5.178 4.740 0.035 0.000 0.238 318 N C 0.691 176.161 175.510 -0.067 0.000 0.984 318 N CA -0.672 52.345 53.050 -0.055 0.000 0.935 318 N CB 0.413 38.862 38.487 -0.064 0.000 1.122 318 N HN 0.406 nan 8.380 nan 0.000 0.510 319 R N 1.202 121.665 120.500 -0.061 0.000 2.319 319 R HA 0.141 4.502 4.340 0.035 0.000 0.204 319 R C 0.486 176.744 176.300 -0.070 0.000 0.954 319 R CA 0.264 56.324 56.100 -0.067 0.000 1.066 319 R CB 0.288 30.560 30.300 -0.046 0.000 0.991 319 R HN 0.359 nan 8.270 nan 0.000 0.486 320 S N 0.027 115.679 115.700 -0.080 0.000 2.524 320 S HA 0.214 4.705 4.470 0.035 0.000 0.215 320 S C 0.489 175.022 174.600 -0.111 0.000 0.986 320 S CA -0.300 57.844 58.200 -0.094 0.000 0.911 320 S CB 0.798 63.936 63.200 -0.104 0.000 0.805 320 S HN 0.352 nan 8.310 nan 0.000 0.501 321 A N 0.993 123.742 122.820 -0.119 0.000 2.322 321 A HA 0.559 4.900 4.320 0.035 0.000 0.269 321 A C 1.289 178.768 177.584 -0.175 0.000 1.094 321 A CA -0.373 51.569 52.037 -0.158 0.000 0.807 321 A CB 0.308 19.214 19.000 -0.156 0.000 1.047 321 A HN 0.223 nan 8.150 nan 0.000 0.487 322 S N 0.257 115.800 115.700 -0.262 0.000 2.374 322 S HA -0.084 4.407 4.470 0.035 0.000 0.227 322 S C 0.636 175.121 174.600 -0.191 0.000 1.037 322 S CA 1.163 59.211 58.200 -0.253 0.000 1.024 322 S CB -0.299 62.596 63.200 -0.507 0.000 0.861 322 S HN 0.570 nan 8.310 nan 0.000 0.456 323 I N 1.026 121.446 120.570 -0.249 0.000 2.465 323 I HA 0.437 4.628 4.170 0.035 0.000 0.291 323 I C 0.023 176.112 176.117 -0.046 0.000 1.014 323 I CA -0.923 60.343 61.300 -0.057 0.000 1.093 323 I CB 1.592 39.582 38.000 -0.016 0.000 1.267 323 I HN 0.087 nan 8.210 nan 0.000 0.431 324 R N 6.561 127.073 120.500 0.020 0.000 2.445 324 R HA 0.687 5.048 4.340 0.035 0.000 0.308 324 R C -1.287 175.051 176.300 0.063 0.000 0.961 324 R CA -0.523 55.581 56.100 0.007 0.000 0.862 324 R CB 1.335 31.622 30.300 -0.023 0.000 1.144 324 R HN 0.576 nan 8.270 nan 0.000 0.447 325 I N 6.835 127.418 120.570 0.022 0.000 2.297 325 I HA 0.283 4.474 4.170 0.035 0.000 0.291 325 I C -1.975 174.119 176.117 -0.038 0.000 1.033 325 I CA -2.549 58.753 61.300 0.004 0.000 1.253 325 I CB 1.563 39.556 38.000 -0.013 0.000 1.396 325 I HN 0.454 nan 8.210 nan 0.000 0.476 326 P HA 0.031 nan 4.420 nan 0.000 0.267 326 P C 0.635 177.894 177.300 -0.069 0.000 1.200 326 P CA -0.139 62.921 63.100 -0.067 0.000 0.772 326 P CB 0.661 32.291 31.700 -0.117 0.000 0.855 327 R N 1.535 122.015 120.500 -0.034 0.000 2.096 327 R HA -0.178 4.183 4.340 0.035 0.000 0.240 327 R C 1.746 178.025 176.300 -0.035 0.000 1.139 327 R CA 2.371 58.455 56.100 -0.028 0.000 0.952 327 R CB -0.949 29.345 30.300 -0.010 0.000 0.854 327 R HN 0.425 nan 8.270 nan 0.000 0.436 328 T N 0.214 114.749 114.554 -0.031 0.000 2.653 328 T HA -0.172 4.200 4.350 0.035 0.000 0.268 328 T C 1.728 176.395 174.700 -0.055 0.000 1.035 328 T CA 1.820 63.905 62.100 -0.026 0.000 1.154 328 T CB -0.186 68.680 68.868 -0.003 0.000 0.862 328 T HN 0.091 nan 8.240 nan 0.000 0.441 329 V N 0.855 120.699 119.914 -0.117 0.000 2.427 329 V HA -0.042 4.099 4.120 0.035 0.000 0.248 329 V C 2.794 178.840 176.094 -0.079 0.000 1.051 329 V CA 1.797 64.014 62.300 -0.138 0.000 1.048 329 V CB -1.201 30.458 31.823 -0.273 0.000 0.666 329 V HN 0.602 nan 8.190 nan 0.000 0.456 330 G N -0.947 107.813 108.800 -0.066 0.000 2.422 330 G HA2 -0.214 3.767 3.960 0.035 0.000 0.218 330 G HA3 -0.214 3.767 3.960 0.035 0.000 0.218 330 G C 1.504 176.384 174.900 -0.034 0.000 1.146 330 G CA 0.449 45.522 45.100 -0.045 0.000 0.769 330 G HN 0.454 nan 8.290 nan 0.000 0.547 331 Q N 0.321 120.104 119.800 -0.030 0.000 2.123 331 Q HA -0.008 4.353 4.340 0.035 0.000 0.199 331 Q C 2.211 178.201 176.000 -0.016 0.000 0.966 331 Q CA 0.990 56.782 55.803 -0.019 0.000 0.845 331 Q CB -0.117 28.613 28.738 -0.013 0.000 0.907 331 Q HN 0.617 nan 8.270 nan 0.000 0.439 332 E N 0.558 120.747 120.200 -0.018 0.000 2.442 332 E HA -0.006 4.365 4.350 0.035 0.000 0.195 332 E C -0.231 176.361 176.600 -0.013 0.000 1.030 332 E CA -0.124 56.270 56.400 -0.010 0.000 0.869 332 E CB 0.185 29.883 29.700 -0.003 0.000 0.857 332 E HN 0.163 nan 8.360 nan 0.000 0.505 333 K N 0.854 121.240 120.400 -0.022 0.000 3.069 333 K HA -0.246 4.095 4.320 0.035 0.000 0.267 333 K C -0.697 175.894 176.600 -0.015 0.000 1.082 333 K CA 1.134 57.407 56.287 -0.023 0.000 0.782 333 K CB -1.476 31.011 32.500 -0.023 0.000 1.230 333 K HN 0.264 nan 8.250 nan 0.000 0.488 334 K N -2.779 117.612 120.400 -0.015 0.000 2.660 334 K HA 0.649 4.991 4.320 0.035 0.000 0.285 334 K C 0.151 176.742 176.600 -0.014 0.000 0.997 334 K CA -0.791 55.495 56.287 -0.002 0.000 0.861 334 K CB 1.748 34.251 32.500 0.006 0.000 1.469 334 K HN 0.161 nan 8.250 nan 0.000 0.395 335 G N 0.417 109.219 108.800 0.003 0.000 1.894 335 G HA2 0.088 4.069 3.960 0.035 0.000 0.076 335 G HA3 0.088 4.069 3.960 0.035 0.000 0.076 335 G C -1.788 173.175 174.900 0.105 0.000 0.954 335 G CA 0.035 45.163 45.100 0.046 0.000 1.214 335 G HN 1.296 nan 8.290 nan 0.000 0.409 336 Y N -0.530 119.779 120.300 0.016 0.000 2.624 336 Y HA 0.783 5.354 4.550 0.035 0.000 0.334 336 Y C -0.708 175.255 175.900 0.105 0.000 1.155 336 Y CA -1.819 56.271 58.100 -0.016 0.000 1.046 336 Y CB 0.701 39.129 38.460 -0.053 0.000 1.316 336 Y HN 1.183 nan 8.280 nan 0.000 0.457 337 F N -0.463 119.592 119.950 0.174 0.000 2.575 337 F HA 0.760 5.308 4.527 0.034 0.000 0.330 337 F C -0.619 175.355 175.800 0.289 0.000 1.056 337 F CA -1.220 56.864 58.000 0.140 0.000 0.964 337 F CB 2.055 41.123 39.000 0.113 0.000 1.258 337 F HN 0.702 nan 8.300 nan 0.000 0.484 338 E N 1.723 122.133 120.200 0.351 0.000 2.114 338 E HA 0.113 4.484 4.350 0.035 0.000 0.266 338 E C -1.684 175.072 176.600 0.261 0.000 0.896 338 E CA -0.686 55.859 56.400 0.241 0.000 0.750 338 E CB 0.985 30.795 29.700 0.183 0.000 1.121 338 E HN 0.715 nan 8.360 nan 0.000 0.413 339 D N 4.250 124.798 120.400 0.245 0.000 2.339 339 D HA 0.108 4.770 4.640 0.035 0.000 0.241 339 D C 0.377 176.743 176.300 0.111 0.000 1.183 339 D CA -0.095 54.059 54.000 0.258 0.000 0.859 339 D CB 0.638 41.647 40.800 0.348 0.000 1.067 339 D HN 0.478 nan 8.370 nan 0.000 0.484 340 R N 2.658 123.176 120.500 0.030 0.000 2.317 340 R HA 0.169 4.530 4.340 0.035 0.000 0.208 340 R C 1.636 177.977 176.300 0.068 0.000 0.914 340 R CA 0.054 56.088 56.100 -0.109 0.000 1.060 340 R CB 0.657 30.769 30.300 -0.314 0.000 1.015 340 R HN 0.287 nan 8.270 nan 0.000 0.498 341 R N 0.483 121.065 120.500 0.137 0.000 2.119 341 R HA 0.044 4.405 4.340 0.035 0.000 0.222 341 R C -1.709 174.679 176.300 0.148 0.000 1.088 341 R CA 0.067 56.297 56.100 0.217 0.000 0.984 341 R CB -0.908 29.646 30.300 0.422 0.000 0.884 341 R HN 0.094 nan 8.270 nan 0.000 0.447 342 P HA -0.028 nan 4.420 nan 0.000 0.268 342 P C -0.308 176.949 177.300 -0.072 0.000 1.204 342 P CA 0.424 63.361 63.100 -0.271 0.000 0.768 342 P CB 1.134 32.487 31.700 -0.578 0.000 0.842 343 S N 2.727 118.416 115.700 -0.019 0.000 2.572 343 S HA 0.238 4.729 4.470 0.035 0.000 0.279 343 S C 1.717 176.267 174.600 -0.084 0.000 1.341 343 S CA 0.085 58.282 58.200 -0.006 0.000 1.043 343 S CB 0.017 63.239 63.200 0.037 0.000 0.887 343 S HN 0.458 nan 8.310 nan 0.000 0.516 344 A N 3.830 126.609 122.820 -0.069 0.000 1.997 344 A HA -0.189 4.152 4.320 0.035 0.000 0.221 344 A C 1.571 179.056 177.584 -0.165 0.000 1.172 344 A CA 2.125 54.084 52.037 -0.130 0.000 0.645 344 A CB -0.836 18.157 19.000 -0.010 0.000 0.813 344 A HN 0.977 nan 8.150 nan 0.000 0.454 345 N N -0.097 118.585 118.700 -0.030 0.000 2.295 345 N HA 0.076 4.838 4.740 0.035 0.000 0.221 345 N C 0.390 175.880 175.510 -0.034 0.000 1.129 345 N CA 0.267 53.330 53.050 0.020 0.000 0.836 345 N CB -1.750 36.818 38.487 0.136 0.000 1.040 345 N HN 0.598 nan 8.380 nan 0.000 0.494 346 C N -0.604 118.622 119.300 -0.123 0.000 2.705 346 C HA 0.396 4.877 4.460 0.035 0.000 0.382 346 C C 0.509 175.404 174.990 -0.159 0.000 1.322 346 C CA -1.216 57.739 59.018 -0.105 0.000 2.290 346 C CB 0.272 27.920 27.740 -0.153 0.000 2.650 346 C HN 0.412 nan 8.230 nan 0.000 0.695 347 D N 2.755 123.135 120.400 -0.033 0.000 2.359 347 D HA 0.322 4.983 4.640 0.035 0.000 0.230 347 D C -1.146 175.087 176.300 -0.112 0.000 1.118 347 D CA -2.262 51.758 54.000 0.033 0.000 0.844 347 D CB 1.388 42.396 40.800 0.346 0.000 1.059 347 D HN 0.414 nan 8.370 nan 0.000 0.493 348 P HA -0.150 nan 4.420 nan 0.000 0.220 348 P C 1.228 178.378 177.300 -0.251 0.000 1.144 348 P CA 0.830 63.670 63.100 -0.434 0.000 0.800 348 P CB 0.048 31.348 31.700 -0.666 0.000 0.772 349 F N 0.142 120.115 119.950 0.040 0.000 2.293 349 F HA -0.014 4.542 4.527 0.048 0.000 0.297 349 F C 2.878 178.682 175.800 0.007 0.000 1.089 349 F CA 1.058 59.083 58.000 0.042 0.000 1.377 349 F CB -1.425 37.659 39.000 0.140 0.000 1.051 349 F HN -0.021 nan 8.300 nan 0.000 0.511 350 S N 0.034 115.858 115.700 0.207 0.000 2.355 350 S HA -0.115 4.376 4.470 0.035 0.000 0.222 350 S C 2.265 176.906 174.600 0.068 0.000 1.031 350 S CA 1.413 59.680 58.200 0.111 0.000 0.993 350 S CB -0.608 62.652 63.200 0.100 0.000 0.859 350 S HN 0.061 nan 8.310 nan 0.000 0.453 351 V N 2.255 122.191 119.914 0.035 0.000 2.255 351 V HA -0.188 3.953 4.120 0.035 0.000 0.247 351 V C 3.009 179.075 176.094 -0.047 0.000 1.051 351 V CA 2.373 64.697 62.300 0.040 0.000 1.018 351 V CB -1.696 30.012 31.823 -0.190 0.000 0.641 351 V HN 0.870 nan 8.190 nan 0.000 0.445 352 T N -1.849 112.557 114.554 -0.246 0.000 2.821 352 T HA -0.237 4.135 4.350 0.035 0.000 0.267 352 T C 1.761 176.365 174.700 -0.159 0.000 1.046 352 T CA 1.673 63.458 62.100 -0.525 0.000 1.139 352 T CB -0.349 67.945 68.868 -0.956 0.000 0.871 352 T HN 0.606 nan 8.240 nan 0.000 0.454 353 E N 1.535 121.721 120.200 -0.023 0.000 2.051 353 E HA -0.097 4.274 4.350 0.035 0.000 0.192 353 E C 2.500 179.148 176.600 0.079 0.000 0.991 353 E CA 1.043 57.478 56.400 0.058 0.000 0.799 353 E CB -0.484 29.263 29.700 0.078 0.000 0.748 353 E HN 0.629 nan 8.360 nan 0.000 0.449 354 A N 1.027 123.880 122.820 0.055 0.000 1.908 354 A HA -0.180 4.161 4.320 0.035 0.000 0.218 354 A C 2.210 179.885 177.584 0.152 0.000 1.181 354 A CA 1.342 53.388 52.037 0.016 0.000 0.627 354 A CB -0.748 18.064 19.000 -0.313 0.000 0.818 354 A HN 0.318 nan 8.150 nan 0.000 0.445 355 L N -0.389 120.959 121.223 0.208 0.000 2.083 355 L HA -0.187 4.174 4.340 0.035 0.000 0.209 355 L C 2.355 179.317 176.870 0.154 0.000 1.083 355 L CA 0.745 55.724 54.840 0.232 0.000 0.752 355 L CB -0.434 41.573 42.059 -0.086 0.000 0.899 355 L HN 0.337 nan 8.230 nan 0.000 0.433 356 I N -0.427 120.226 120.570 0.138 0.000 2.233 356 I HA -0.191 4.001 4.170 0.035 0.000 0.243 356 I C 2.662 178.882 176.117 0.171 0.000 1.093 356 I CA 1.306 62.721 61.300 0.192 0.000 1.380 356 I CB -1.134 36.986 38.000 0.200 0.000 1.067 356 I HN 0.250 nan 8.210 nan 0.000 0.413 357 R N 0.237 120.820 120.500 0.137 0.000 2.096 357 R HA -0.180 4.181 4.340 0.035 0.000 0.240 357 R C 2.277 178.632 176.300 0.092 0.000 1.139 357 R CA 2.243 58.399 56.100 0.094 0.000 0.952 357 R CB -0.661 29.677 30.300 0.063 0.000 0.854 357 R HN 0.368 nan 8.270 nan 0.000 0.436 358 T N -0.187 114.462 114.554 0.158 0.000 2.770 358 T HA -0.101 4.270 4.350 0.035 0.000 0.263 358 T C 1.981 176.781 174.700 0.166 0.000 1.039 358 T CA 1.239 63.439 62.100 0.166 0.000 1.142 358 T CB -0.101 68.966 68.868 0.332 0.000 0.868 358 T HN 0.373 nan 8.240 nan 0.000 0.435 359 C N 0.373 119.819 119.300 0.243 0.000 2.512 359 C HA 0.381 4.862 4.460 0.035 0.000 0.276 359 C C 2.375 177.499 174.990 0.222 0.000 1.368 359 C CA -0.034 59.149 59.018 0.275 0.000 1.755 359 C CB -0.879 27.155 27.740 0.491 0.000 2.008 359 C HN 0.484 nan 8.230 nan 0.000 0.511 360 L N -0.928 120.415 121.223 0.200 0.000 2.624 360 L HA 0.250 4.611 4.340 0.035 0.000 0.222 360 L C 1.738 178.666 176.870 0.096 0.000 1.046 360 L CA 0.596 55.525 54.840 0.148 0.000 0.872 360 L CB -0.334 41.827 42.059 0.170 0.000 1.190 360 L HN 0.183 nan 8.230 nan 0.000 0.487 361 L N 0.076 121.354 121.223 0.091 0.000 2.592 361 L HA 0.161 4.522 4.340 0.035 0.000 0.227 361 L C 0.084 176.978 176.870 0.041 0.000 1.127 361 L CA -0.126 54.749 54.840 0.058 0.000 0.884 361 L CB -0.177 41.914 42.059 0.054 0.000 1.065 361 L HN 0.317 nan 8.230 nan 0.000 0.457 362 N N 1.550 120.280 118.700 0.049 0.000 2.714 362 N HA -0.204 4.557 4.740 0.035 0.000 0.252 362 N C -0.013 175.496 175.510 -0.001 0.000 1.014 362 N CA 0.888 53.955 53.050 0.028 0.000 0.735 362 N CB -1.171 37.330 38.487 0.024 0.000 0.924 362 N HN 0.549 nan 8.380 nan 0.000 0.540 363 E N -0.407 119.784 120.200 -0.015 0.000 2.390 363 E HA 0.237 4.608 4.350 0.035 0.000 0.261 363 E C 1.190 177.733 176.600 -0.095 0.000 1.076 363 E CA 0.577 56.940 56.400 -0.062 0.000 0.905 363 E CB 0.556 30.197 29.700 -0.099 0.000 0.984 363 E HN 0.466 nan 8.360 nan 0.000 0.427 364 T N -1.708 112.784 114.554 -0.103 0.000 3.192 364 T HA 0.267 4.638 4.350 0.035 0.000 0.295 364 T C 0.492 175.130 174.700 -0.103 0.000 0.947 364 T CA -0.338 61.704 62.100 -0.096 0.000 0.916 364 T CB 0.460 69.296 68.868 -0.054 0.000 1.169 364 T HN 0.402 nan 8.240 nan 0.000 0.540 365 G N 0.000 108.721 108.800 -0.131 0.000 5.446 365 G HA2 0.000 3.981 3.960 0.035 0.000 0.244 365 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 365 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925