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_C 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 0.000 175.496 175.510 -0.024 0.000 1.280 10 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 10 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 11 K N 1.299 121.674 120.400 -0.042 0.000 2.228 11 K HA 0.048 4.369 4.320 0.002 0.000 0.202 11 K C 1.732 178.316 176.600 -0.027 0.000 1.051 11 K CA 1.033 57.288 56.287 -0.053 0.000 0.960 11 K CB -0.262 32.176 32.500 -0.104 0.000 0.743 11 K HN 0.695 nan 8.250 nan 0.000 0.458 12 G N 2.112 110.902 108.800 -0.017 0.000 2.440 12 G HA2 -0.227 3.734 3.960 0.002 0.000 0.218 12 G HA3 -0.227 3.734 3.960 0.002 0.000 0.218 12 G C 1.654 176.567 174.900 0.022 0.000 1.154 12 G CA 0.606 45.704 45.100 -0.003 0.000 0.767 12 G HN 0.182 nan 8.290 nan 0.000 0.552 13 I N 0.459 121.054 120.570 0.041 0.000 2.179 13 I HA -0.163 4.008 4.170 0.002 0.000 0.242 13 I C 2.674 178.895 176.117 0.174 0.000 1.088 13 I CA 1.563 62.924 61.300 0.101 0.000 1.357 13 I CB -0.181 37.885 38.000 0.110 0.000 1.051 13 I HN 0.130 nan 8.210 nan 0.000 0.409 14 K N 0.640 121.105 120.400 0.108 0.000 2.057 14 K HA -0.280 4.041 4.320 0.002 0.000 0.207 14 K C 2.253 178.931 176.600 0.130 0.000 1.049 14 K CA 1.632 57.990 56.287 0.119 0.000 0.931 14 K CB -0.055 32.458 32.500 0.022 0.000 0.714 14 K HN 0.098 nan 8.250 nan 0.000 0.440 15 Q N 0.633 120.471 119.800 0.063 0.000 2.226 15 Q HA -0.088 4.253 4.340 0.002 0.000 0.204 15 Q C 1.759 177.779 176.000 0.032 0.000 0.975 15 Q CA 1.203 57.027 55.803 0.035 0.000 0.866 15 Q CB -0.052 28.688 28.738 0.003 0.000 0.915 15 Q HN 0.191 nan 8.270 nan 0.000 0.440 16 V N -0.245 119.684 119.914 0.024 0.000 2.295 16 V HA -0.266 3.855 4.120 0.002 0.000 0.246 16 V C 1.617 177.655 176.094 -0.093 0.000 1.049 16 V CA 1.904 64.166 62.300 -0.063 0.000 1.024 16 V CB -0.700 31.043 31.823 -0.133 0.000 0.648 16 V HN 0.393 nan 8.190 nan 0.000 0.447 17 Y N -1.290 119.005 120.300 -0.007 0.000 2.242 17 Y HA -0.157 4.394 4.550 0.001 0.000 0.291 17 Y C 2.515 178.416 175.900 0.000 0.000 1.137 17 Y CA 1.152 59.250 58.100 -0.003 0.000 1.181 17 Y CB -0.311 38.148 38.460 -0.002 0.000 0.989 17 Y HN 0.149 nan 8.280 nan 0.000 0.527 18 M N -0.988 118.700 119.600 0.146 0.000 2.557 18 M HA -0.089 4.392 4.480 0.002 0.000 0.259 18 M C 1.732 178.059 176.300 0.045 0.000 1.086 18 M CA 0.948 56.299 55.300 0.085 0.000 1.096 18 M CB -0.911 31.726 32.600 0.063 0.000 1.424 18 M HN 0.099 nan 8.290 nan 0.000 0.488 19 S N 0.436 116.150 115.700 0.024 0.000 2.496 19 S HA 0.160 4.631 4.470 0.002 0.000 0.224 19 S C 0.926 175.527 174.600 0.002 0.000 0.996 19 S CA -0.042 58.159 58.200 0.003 0.000 0.927 19 S CB -0.167 63.023 63.200 -0.017 0.000 0.774 19 S HN 0.399 nan 8.310 nan 0.000 0.524 20 L N 3.956 125.185 121.223 0.009 0.000 2.584 20 L HA 0.116 4.457 4.340 0.002 0.000 0.272 20 L C -1.995 174.888 176.870 0.022 0.000 1.195 20 L CA -1.381 53.465 54.840 0.010 0.000 0.920 20 L CB -0.365 41.709 42.059 0.025 0.000 1.173 20 L HN 0.046 nan 8.230 nan 0.000 0.489 21 P HA -0.061 nan 4.420 nan 0.000 0.264 21 P C -0.111 177.204 177.300 0.026 0.000 1.183 21 P CA -0.100 63.011 63.100 0.019 0.000 0.763 21 P CB 0.580 32.288 31.700 0.013 0.000 0.807 22 Q N 2.377 122.195 119.800 0.031 0.000 2.339 22 Q HA 0.227 4.568 4.340 0.002 0.000 0.205 22 Q C 0.871 176.889 176.000 0.029 0.000 0.925 22 Q CA 0.534 56.358 55.803 0.036 0.000 0.898 22 Q CB -0.017 28.747 28.738 0.043 0.000 1.013 22 Q HN 0.586 nan 8.270 nan 0.000 0.504 23 G N 0.600 109.415 108.800 0.025 0.000 2.445 23 G HA2 -0.302 3.659 3.960 0.002 0.000 0.212 23 G HA3 -0.302 3.659 3.960 0.002 0.000 0.212 23 G C 0.168 175.079 174.900 0.019 0.000 1.217 23 G CA 0.041 45.153 45.100 0.020 0.000 1.002 23 G HN 0.127 nan 8.290 nan 0.000 0.574 24 E N 0.903 121.112 120.200 0.015 0.000 2.230 24 E HA 0.133 4.484 4.350 0.002 0.000 0.192 24 E C 1.174 177.782 176.600 0.014 0.000 0.987 24 E CA 1.384 57.791 56.400 0.012 0.000 0.841 24 E CB -0.062 29.643 29.700 0.008 0.000 0.783 24 E HN 0.594 nan 8.360 nan 0.000 0.481 25 K N 0.659 121.069 120.400 0.015 0.000 2.168 25 K HA 0.490 4.811 4.320 0.002 0.000 0.258 25 K C -0.096 176.519 176.600 0.024 0.000 1.010 25 K CA -0.256 56.040 56.287 0.015 0.000 0.929 25 K CB 1.641 34.149 32.500 0.013 0.000 0.998 25 K HN 0.018 nan 8.250 nan 0.000 0.479 26 V N 1.928 121.856 119.914 0.024 0.000 2.709 26 V HA 0.199 4.320 4.120 0.002 0.000 0.308 26 V C -0.572 175.549 176.094 0.046 0.000 1.062 26 V CA -0.944 61.378 62.300 0.037 0.000 0.901 26 V CB 1.988 33.830 31.823 0.031 0.000 1.003 26 V HN 0.629 nan 8.190 nan 0.000 0.425 27 Q N 2.482 122.323 119.800 0.069 0.000 2.257 27 Q HA 0.772 5.112 4.340 0.002 0.000 0.255 27 Q C -0.338 175.735 176.000 0.122 0.000 0.920 27 Q CA -0.427 55.430 55.803 0.090 0.000 0.927 27 Q CB 2.122 30.923 28.738 0.105 0.000 1.229 27 Q HN 0.906 nan 8.270 nan 0.000 0.433 28 A N 3.319 126.232 122.820 0.155 0.000 2.310 28 A HA 0.510 4.831 4.320 0.002 0.000 0.304 28 A C -0.914 176.887 177.584 0.362 0.000 1.231 28 A CA -0.622 51.553 52.037 0.230 0.000 0.799 28 A CB 0.684 19.850 19.000 0.276 0.000 1.162 28 A HN 0.835 nan 8.150 nan 0.000 0.486 29 M N 3.516 123.300 119.600 0.307 0.000 2.063 29 M HA 0.504 4.985 4.480 0.002 0.000 0.348 29 M C -1.715 174.794 176.300 0.349 0.000 1.180 29 M CA -0.329 55.170 55.300 0.333 0.000 1.059 29 M CB 0.218 32.958 32.600 0.233 0.000 1.544 29 M HN 0.630 nan 8.290 nan 0.000 0.447 30 Y N 5.499 125.953 120.300 0.257 0.000 2.308 30 Y HA 0.515 5.066 4.550 0.002 0.000 0.329 30 Y C -0.197 175.830 175.900 0.212 0.000 1.111 30 Y CA -0.526 57.746 58.100 0.286 0.000 1.179 30 Y CB 0.818 39.565 38.460 0.479 0.000 1.201 30 Y HN 0.542 nan 8.280 nan 0.000 0.483 31 I N 3.945 124.631 120.570 0.195 0.000 2.465 31 I HA 0.399 4.570 4.170 0.002 0.000 0.291 31 I C -1.122 175.073 176.117 0.129 0.000 1.014 31 I CA -0.747 60.490 61.300 -0.106 0.000 1.093 31 I CB 1.399 39.146 38.000 -0.422 0.000 1.267 31 I HN 0.729 nan 8.210 nan 0.000 0.431 32 W N 5.527 126.678 121.300 -0.249 0.000 3.062 32 W HA 0.780 5.441 4.660 0.002 0.000 0.336 32 W C -1.963 174.375 176.519 -0.303 0.000 1.224 32 W CA -1.084 56.100 57.345 -0.269 0.000 1.159 32 W CB 0.420 29.703 29.460 -0.295 0.000 1.454 32 W HN 0.110 nan 8.180 nan 0.000 0.569 33 I N 3.603 124.073 120.570 -0.166 0.000 2.371 33 I HA 0.122 4.293 4.170 0.002 0.000 0.290 33 I C 0.558 176.642 176.117 -0.055 0.000 1.028 33 I CA -0.183 60.949 61.300 -0.281 0.000 1.345 33 I CB 0.373 38.115 38.000 -0.430 0.000 1.407 33 I HN 0.521 nan 8.210 nan 0.000 0.501 34 D N 4.475 124.822 120.400 -0.088 0.000 2.469 34 D HA 0.137 4.778 4.640 0.002 0.000 0.278 34 D C 1.430 177.769 176.300 0.065 0.000 1.231 34 D CA -0.369 53.652 54.000 0.034 0.000 1.075 34 D CB 0.134 40.918 40.800 -0.026 0.000 1.121 34 D HN 0.519 nan 8.370 nan 0.000 0.571 35 G N -1.951 106.901 108.800 0.087 0.000 2.509 35 G HA2 -0.163 3.798 3.960 0.002 0.000 0.218 35 G HA3 -0.163 3.798 3.960 0.002 0.000 0.218 35 G C 1.357 176.291 174.900 0.056 0.000 1.124 35 G CA 1.288 46.434 45.100 0.076 0.000 0.776 35 G HN 0.691 nan 8.290 nan 0.000 0.547 36 T N -2.843 111.739 114.554 0.047 0.000 3.088 36 T HA 0.323 4.674 4.350 0.002 0.000 0.259 36 T C 2.092 176.836 174.700 0.074 0.000 1.122 36 T CA 0.977 63.108 62.100 0.052 0.000 1.095 36 T CB -0.072 68.823 68.868 0.044 0.000 0.930 36 T HN 1.210 nan 8.240 nan 0.000 0.508 37 G N 0.973 109.817 108.800 0.073 0.000 2.189 37 G HA2 -0.299 3.662 3.960 0.002 0.000 0.267 37 G HA3 -0.299 3.662 3.960 0.002 0.000 0.267 37 G C 0.665 175.685 174.900 0.199 0.000 0.975 37 G CA 0.698 45.863 45.100 0.110 0.000 0.644 37 G HN 0.600 nan 8.290 nan 0.000 0.537 38 E N -0.757 119.554 120.200 0.184 0.000 2.399 38 E HA 0.248 4.599 4.350 0.002 0.000 0.206 38 E C 1.583 178.335 176.600 0.253 0.000 0.812 38 E CA 0.131 56.707 56.400 0.294 0.000 1.138 38 E CB 0.433 30.255 29.700 0.203 0.000 1.140 38 E HN 0.428 nan 8.360 nan 0.000 0.536 39 G N 1.919 110.771 108.800 0.086 0.000 2.378 39 G HA2 0.393 4.354 3.960 0.002 0.000 0.255 39 G HA3 0.393 4.354 3.960 0.002 0.000 0.255 39 G C -0.453 174.393 174.900 -0.089 0.000 1.270 39 G CA -0.204 44.890 45.100 -0.011 0.000 0.876 39 G HN -0.055 nan 8.290 nan 0.000 0.521 40 L N 2.613 123.786 121.223 -0.084 0.000 2.325 40 L HA 0.598 4.939 4.340 0.002 0.000 0.279 40 L C 0.423 177.095 176.870 -0.329 0.000 1.054 40 L CA -0.837 53.907 54.840 -0.159 0.000 0.804 40 L CB 1.362 43.504 42.059 0.138 0.000 1.200 40 L HN 0.398 nan 8.230 nan 0.000 0.436 41 R N 1.740 121.809 120.500 -0.718 0.000 2.854 41 R HA 0.776 5.117 4.340 0.002 0.000 0.271 41 R C -1.139 174.420 176.300 -1.235 0.000 0.994 41 R CA -0.585 54.900 56.100 -1.025 0.000 0.945 41 R CB 2.055 31.390 30.300 -1.608 0.000 1.194 41 R HN 0.871 nan 8.270 nan 0.000 0.476 42 C N -0.878 117.915 119.300 -0.845 0.000 3.311 42 C HA 0.842 5.303 4.460 0.002 0.000 0.325 42 C C -1.375 173.559 174.990 -0.094 0.000 1.352 42 C CA -0.959 57.776 59.018 -0.472 0.000 1.308 42 C CB 2.156 29.748 27.740 -0.245 0.000 1.619 42 C HN 0.992 nan 8.230 nan 0.000 0.469 43 K N 0.428 120.945 120.400 0.194 0.000 2.607 43 K HA 0.781 5.102 4.320 0.002 0.000 0.287 43 K C -1.347 175.489 176.600 0.392 0.000 0.996 43 K CA -0.261 56.167 56.287 0.235 0.000 0.876 43 K CB 1.589 34.188 32.500 0.164 0.000 1.496 43 K HN 0.747 nan 8.250 nan 0.000 0.415 44 T N 1.398 116.173 114.554 0.369 0.000 2.863 44 T HA 0.537 4.888 4.350 0.002 0.000 0.285 44 T C -1.035 173.857 174.700 0.321 0.000 1.009 44 T CA -0.963 61.347 62.100 0.350 0.000 0.989 44 T CB 1.032 70.031 68.868 0.218 0.000 1.004 44 T HN 0.675 nan 8.240 nan 0.000 0.455 45 R N 0.475 121.036 120.500 0.101 0.000 2.807 45 R HA 0.686 5.027 4.340 0.002 0.000 0.276 45 R C -1.165 175.092 176.300 -0.072 0.000 0.979 45 R CA -0.807 55.206 56.100 -0.144 0.000 0.928 45 R CB 0.895 30.741 30.300 -0.756 0.000 1.191 45 R HN 0.456 nan 8.270 nan 0.000 0.471 46 T N 3.520 118.032 114.554 -0.070 0.000 2.832 46 T HA 0.350 4.701 4.350 0.002 0.000 0.296 46 T C 0.159 174.818 174.700 -0.068 0.000 0.968 46 T CA -0.393 61.684 62.100 -0.037 0.000 1.107 46 T CB 0.492 69.349 68.868 -0.018 0.000 0.916 46 T HN 0.310 nan 8.240 nan 0.000 0.517 47 L N 2.179 123.381 121.223 -0.035 0.000 2.319 47 L HA 0.461 4.802 4.340 0.002 0.000 0.267 47 L C 0.844 177.703 176.870 -0.019 0.000 1.011 47 L CA -1.023 53.795 54.840 -0.037 0.000 0.818 47 L CB 1.367 43.416 42.059 -0.017 0.000 1.316 47 L HN 0.487 nan 8.230 nan 0.000 0.432 48 D N -0.081 120.306 120.400 -0.021 0.000 2.277 48 D HA -0.011 4.630 4.640 0.002 0.000 0.208 48 D C 0.408 176.705 176.300 -0.005 0.000 0.962 48 D CA 0.755 54.747 54.000 -0.013 0.000 0.865 48 D CB 0.388 41.179 40.800 -0.016 0.000 0.939 48 D HN 0.572 nan 8.370 nan 0.000 0.510 49 S N -1.218 114.480 115.700 -0.004 0.000 2.625 49 S HA 0.262 4.733 4.470 0.002 0.000 0.271 49 S C -0.719 173.884 174.600 0.004 0.000 1.161 49 S CA -1.063 57.138 58.200 0.001 0.000 0.820 49 S CB 2.524 65.722 63.200 -0.002 0.000 1.137 49 S HN -0.049 nan 8.310 nan 0.000 0.470 50 E N 2.227 122.430 120.200 0.006 0.000 2.299 50 E HA 0.276 4.627 4.350 0.002 0.000 0.272 50 E C -2.167 174.433 176.600 0.000 0.000 1.043 50 E CA -1.763 54.642 56.400 0.007 0.000 0.895 50 E CB 0.374 30.078 29.700 0.007 0.000 1.011 50 E HN 0.372 nan 8.360 nan 0.000 0.432 51 P HA 0.131 nan 4.420 nan 0.000 0.279 51 P C -0.586 176.703 177.300 -0.018 0.000 1.239 51 P CA -0.237 62.858 63.100 -0.009 0.000 0.789 51 P CB 1.268 32.964 31.700 -0.008 0.000 0.933 52 K N 0.525 120.912 120.400 -0.022 0.000 2.354 52 K HA 0.168 4.489 4.320 0.002 0.000 0.194 52 K C 0.203 176.779 176.600 -0.039 0.000 1.045 52 K CA 0.594 56.863 56.287 -0.029 0.000 1.026 52 K CB 0.044 32.531 32.500 -0.023 0.000 0.866 52 K HN 0.611 nan 8.250 nan 0.000 0.530 53 C N -2.409 116.868 119.300 -0.039 0.000 2.779 53 C HA 0.391 4.852 4.460 0.002 0.000 0.314 53 C C 1.754 176.713 174.990 -0.052 0.000 1.231 53 C CA -1.346 57.644 59.018 -0.047 0.000 1.652 53 C CB 1.010 28.730 27.740 -0.033 0.000 2.198 53 C HN 0.006 nan 8.230 nan 0.000 0.483 54 V N 1.370 121.243 119.914 -0.067 0.000 2.568 54 V HA -0.162 3.959 4.120 0.002 0.000 0.253 54 V C 2.209 178.280 176.094 -0.039 0.000 1.072 54 V CA 2.250 64.509 62.300 -0.068 0.000 1.084 54 V CB -0.583 31.190 31.823 -0.082 0.000 0.676 54 V HN 0.932 nan 8.190 nan 0.000 0.469 55 E N -0.338 119.846 120.200 -0.026 0.000 2.216 55 E HA -0.195 4.155 4.350 0.002 0.000 0.192 55 E C 1.877 178.473 176.600 -0.006 0.000 0.988 55 E CA 1.009 57.402 56.400 -0.011 0.000 0.834 55 E CB -0.116 29.578 29.700 -0.011 0.000 0.772 55 E HN 0.740 nan 8.360 nan 0.000 0.479 56 E N 0.698 120.892 120.200 -0.010 0.000 2.472 56 E HA -0.015 4.336 4.350 0.002 0.000 0.200 56 E C 0.264 176.868 176.600 0.006 0.000 1.046 56 E CA 0.077 56.474 56.400 -0.005 0.000 0.871 56 E CB 0.029 29.723 29.700 -0.010 0.000 0.806 56 E HN 0.140 nan 8.360 nan 0.000 0.533 57 L N 2.676 123.904 121.223 0.009 0.000 2.349 57 L HA 0.218 4.559 4.340 0.002 0.000 0.275 57 L C -1.935 174.987 176.870 0.087 0.000 1.115 57 L CA -1.988 52.879 54.840 0.044 0.000 0.820 57 L CB 0.305 42.361 42.059 -0.005 0.000 1.135 57 L HN -0.092 nan 8.230 nan 0.000 0.445 58 P HA 0.167 nan 4.420 nan 0.000 0.279 58 P C -0.726 176.698 177.300 0.207 0.000 1.252 58 P CA -0.674 62.486 63.100 0.099 0.000 0.811 58 P CB 0.687 32.394 31.700 0.012 0.000 1.035 59 E N 0.101 120.406 120.200 0.175 0.000 2.436 59 E HA -0.004 4.347 4.350 0.002 0.000 0.262 59 E C -0.615 176.177 176.600 0.320 0.000 1.063 59 E CA 0.618 57.172 56.400 0.256 0.000 0.944 59 E CB 0.331 30.148 29.700 0.196 0.000 0.950 59 E HN 0.457 nan 8.360 nan 0.000 0.444 60 W N 1.375 122.747 121.300 0.119 0.000 3.689 60 W HA 0.308 4.969 4.660 0.001 0.000 0.381 60 W C -1.121 175.380 176.519 -0.030 0.000 1.098 60 W CA -0.303 57.020 57.345 -0.037 0.000 1.068 60 W CB 0.539 29.839 29.460 -0.266 0.000 1.581 60 W HN 0.701 nan 8.180 nan 0.000 0.618 61 N N 0.355 118.950 118.700 -0.175 0.000 3.227 61 N HA 0.498 5.239 4.740 0.002 0.000 0.241 61 N C -1.595 173.582 175.510 -0.555 0.000 1.480 61 N CA -0.405 52.442 53.050 -0.338 0.000 0.886 61 N CB 2.419 40.697 38.487 -0.348 0.000 1.406 61 N HN 0.400 nan 8.380 nan 0.000 0.514 62 F N -2.078 117.509 119.950 -0.605 0.000 2.779 62 F HA 0.469 4.997 4.527 0.002 0.000 0.316 62 F C -1.328 174.285 175.800 -0.310 0.000 1.164 62 F CA -1.081 56.598 58.000 -0.534 0.000 0.924 62 F CB 0.786 39.386 39.000 -0.666 0.000 1.348 62 F HN 0.313 nan 8.300 nan 0.000 0.467 63 D N 1.016 121.336 120.400 -0.132 0.000 2.359 63 D HA 0.279 4.920 4.640 0.002 0.000 0.250 63 D C 1.158 177.393 176.300 -0.108 0.000 1.264 63 D CA 0.464 54.371 54.000 -0.156 0.000 0.911 63 D CB 1.275 42.066 40.800 -0.015 0.000 1.056 63 D HN 0.857 nan 8.370 nan 0.000 0.499 64 G N 2.253 110.821 108.800 -0.385 0.000 2.534 64 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 64 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 64 G C 1.440 176.345 174.900 0.009 0.000 1.128 64 G CA 0.782 45.785 45.100 -0.161 0.000 0.784 64 G HN 0.539 nan 8.290 nan 0.000 0.542 65 S N -0.131 115.551 115.700 -0.030 0.000 2.481 65 S HA 0.048 4.519 4.470 0.002 0.000 0.231 65 S C 2.054 176.673 174.600 0.032 0.000 0.996 65 S CA 1.292 59.488 58.200 -0.006 0.000 0.942 65 S CB -0.002 63.178 63.200 -0.035 0.000 0.768 65 S HN 0.105 nan 8.310 nan 0.000 0.520 66 S N 1.291 117.031 115.700 0.067 0.000 2.556 66 S HA 0.127 4.598 4.470 0.002 0.000 0.216 66 S C 1.281 175.952 174.600 0.118 0.000 0.970 66 S CA 0.617 58.866 58.200 0.081 0.000 0.912 66 S CB 0.279 63.526 63.200 0.078 0.000 0.790 66 S HN 0.888 nan 8.310 nan 0.000 0.504 67 T N -0.625 114.039 114.554 0.183 0.000 3.228 67 T HA 0.418 4.769 4.350 0.002 0.000 0.278 67 T C 0.546 175.332 174.700 0.143 0.000 1.014 67 T CA -0.361 61.852 62.100 0.188 0.000 0.904 67 T CB -0.393 68.685 68.868 0.350 0.000 1.110 67 T HN 0.177 nan 8.240 nan 0.000 0.541 68 L N 0.170 121.452 121.223 0.098 0.000 3.865 68 L HA -0.260 4.081 4.340 0.002 0.000 0.408 68 L C 0.792 177.710 176.870 0.081 0.000 1.209 68 L CA 0.847 55.729 54.840 0.069 0.000 0.940 68 L CB -1.321 40.771 42.059 0.055 0.000 1.971 68 L HN 0.540 nan 8.230 nan 0.000 0.899 69 Q N -1.525 118.333 119.800 0.096 0.000 2.157 69 Q HA 0.201 4.542 4.340 0.002 0.000 0.235 69 Q C 0.534 176.562 176.000 0.047 0.000 0.803 69 Q CA 0.654 56.512 55.803 0.091 0.000 0.967 69 Q CB 1.344 30.178 28.738 0.161 0.000 1.150 69 Q HN 0.630 nan 8.270 nan 0.000 0.482 70 S N -0.826 114.883 115.700 0.015 0.000 2.672 70 S HA 0.429 4.900 4.470 0.002 0.000 0.271 70 S C -1.456 173.119 174.600 -0.041 0.000 1.171 70 S CA -1.059 57.127 58.200 -0.023 0.000 0.817 70 S CB 1.756 64.917 63.200 -0.064 0.000 1.150 70 S HN -0.044 nan 8.310 nan 0.000 0.478 71 E N 0.101 120.258 120.200 -0.071 0.000 2.214 71 E HA 0.386 4.737 4.350 0.002 0.000 0.274 71 E C 1.206 177.756 176.600 -0.082 0.000 0.977 71 E CA -0.431 55.927 56.400 -0.071 0.000 0.827 71 E CB 1.322 30.970 29.700 -0.087 0.000 1.130 71 E HN 0.887 nan 8.360 nan 0.000 0.394 72 G N 1.734 110.495 108.800 -0.064 0.000 2.475 72 G HA2 -0.314 3.647 3.960 0.002 0.000 0.220 72 G HA3 -0.314 3.647 3.960 0.002 0.000 0.220 72 G C 1.377 176.231 174.900 -0.077 0.000 1.125 72 G CA 1.385 46.446 45.100 -0.065 0.000 0.755 72 G HN 0.506 nan 8.290 nan 0.000 0.565 73 S N -0.902 114.749 115.700 -0.081 0.000 2.527 73 S HA 0.094 4.565 4.470 0.002 0.000 0.222 73 S C 0.980 175.518 174.600 -0.104 0.000 0.985 73 S CA 0.518 58.669 58.200 -0.082 0.000 0.921 73 S CB 0.147 63.304 63.200 -0.073 0.000 0.772 73 S HN 0.260 nan 8.310 nan 0.000 0.529 74 N N 1.084 119.705 118.700 -0.132 0.000 2.752 74 N HA 0.288 5.029 4.740 0.002 0.000 0.260 74 N C 0.296 175.712 175.510 -0.156 0.000 1.562 74 N CA 0.236 53.191 53.050 -0.159 0.000 0.788 74 N CB 1.037 39.380 38.487 -0.241 0.000 1.192 74 N HN 0.232 nan 8.380 nan 0.000 0.503 75 S N -0.837 114.774 115.700 -0.148 0.000 2.468 75 S HA 0.135 4.606 4.470 0.002 0.000 0.226 75 S C 0.229 174.676 174.600 -0.255 0.000 1.051 75 S CA -0.041 58.057 58.200 -0.170 0.000 0.943 75 S CB -0.134 62.981 63.200 -0.142 0.000 0.810 75 S HN 0.276 nan 8.310 nan 0.000 0.509 76 D N 2.357 122.596 120.400 -0.270 0.000 2.571 76 D HA 0.286 4.927 4.640 0.002 0.000 0.231 76 D C -0.276 175.736 176.300 -0.481 0.000 1.133 76 D CA 1.185 54.950 54.000 -0.391 0.000 0.862 76 D CB 0.097 40.690 40.800 -0.345 0.000 1.179 76 D HN 0.362 nan 8.370 nan 0.000 0.474 77 M N 1.237 120.401 119.600 -0.726 0.000 2.572 77 M HA 0.336 4.817 4.480 0.002 0.000 0.299 77 M C -0.973 175.030 176.300 -0.495 0.000 1.205 77 M CA -0.984 53.952 55.300 -0.607 0.000 0.876 77 M CB 1.762 33.956 32.600 -0.677 0.000 1.728 77 M HN 0.217 nan 8.290 nan 0.000 0.458 78 Y N 1.752 121.994 120.300 -0.097 0.000 2.309 78 Y HA 0.456 5.007 4.550 0.002 0.000 0.327 78 Y C -0.239 175.742 175.900 0.135 0.000 1.172 78 Y CA -0.316 57.800 58.100 0.026 0.000 1.280 78 Y CB 0.638 39.141 38.460 0.071 0.000 1.234 78 Y HN 0.427 nan 8.280 nan 0.000 0.512 79 L N 4.182 125.580 121.223 0.291 0.000 2.280 79 L HA 0.479 4.820 4.340 0.002 0.000 0.287 79 L C -1.046 176.036 176.870 0.354 0.000 1.023 79 L CA -0.852 54.156 54.840 0.279 0.000 0.819 79 L CB 1.053 43.250 42.059 0.230 0.000 1.212 79 L HN 0.343 nan 8.230 nan 0.000 0.420 80 V N 4.973 125.089 119.914 0.338 0.000 2.347 80 V HA 0.307 4.428 4.120 0.002 0.000 0.280 80 V C -2.083 174.130 176.094 0.199 0.000 1.021 80 V CA -1.944 60.508 62.300 0.254 0.000 0.847 80 V CB 1.447 33.407 31.823 0.229 0.000 0.990 80 V HN 0.559 nan 8.190 nan 0.000 0.444 81 P HA 0.104 nan 4.420 nan 0.000 0.264 81 P C 0.256 177.585 177.300 0.048 0.000 1.183 81 P CA 0.475 63.589 63.100 0.024 0.000 0.763 81 P CB 1.046 32.720 31.700 -0.044 0.000 0.807 82 A N 3.040 125.887 122.820 0.046 0.000 1.988 82 A HA 0.626 4.947 4.320 0.002 0.000 0.198 82 A C 0.584 178.195 177.584 0.044 0.000 1.507 82 A CA 0.926 53.003 52.037 0.067 0.000 0.901 82 A CB -0.091 18.969 19.000 0.101 0.000 1.007 82 A HN 0.556 nan 8.150 nan 0.000 0.502 83 A N -0.364 122.482 122.820 0.044 0.000 2.422 83 A HA 0.726 5.047 4.320 0.002 0.000 0.302 83 A C -0.814 176.700 177.584 -0.117 0.000 1.041 83 A CA -0.214 51.799 52.037 -0.040 0.000 0.708 83 A CB 0.968 20.027 19.000 0.098 0.000 1.257 83 A HN 0.480 nan 8.150 nan 0.000 0.414 84 M N 2.363 121.746 119.600 -0.361 0.000 2.383 84 M HA 0.820 5.301 4.480 0.002 0.000 0.325 84 M C -2.031 173.933 176.300 -0.560 0.000 1.092 84 M CA -0.391 54.742 55.300 -0.279 0.000 0.961 84 M CB 0.988 33.474 32.600 -0.189 0.000 1.672 84 M HN 0.661 nan 8.290 nan 0.000 0.438 85 F N 1.439 121.359 119.950 -0.050 0.000 2.650 85 F HA 0.589 5.117 4.527 0.001 0.000 0.320 85 F C -0.212 175.572 175.800 -0.027 0.000 1.091 85 F CA -0.980 56.987 58.000 -0.054 0.000 0.962 85 F CB 1.595 40.558 39.000 -0.061 0.000 1.363 85 F HN 0.444 nan 8.300 nan 0.000 0.482 86 R N 0.569 121.166 120.500 0.160 0.000 2.594 86 R HA 0.156 4.497 4.340 0.002 0.000 0.272 86 R C -0.929 175.479 176.300 0.181 0.000 1.074 86 R CA -0.484 55.672 56.100 0.093 0.000 1.105 86 R CB 0.348 30.593 30.300 -0.092 0.000 1.008 86 R HN 0.427 nan 8.270 nan 0.000 0.472 87 D N 3.756 124.278 120.400 0.203 0.000 2.380 87 D HA 0.096 4.737 4.640 0.002 0.000 0.230 87 D C -1.601 174.762 176.300 0.106 0.000 1.154 87 D CA -2.201 51.908 54.000 0.182 0.000 0.859 87 D CB 1.402 42.327 40.800 0.208 0.000 1.045 87 D HN 0.264 nan 8.370 nan 0.000 0.495 88 P HA -0.017 nan 4.420 nan 0.000 0.236 88 P C 1.069 178.011 177.300 -0.597 0.000 1.177 88 P CA 0.332 63.162 63.100 -0.449 0.000 0.773 88 P CB 0.061 31.439 31.700 -0.536 0.000 0.878 89 F N 0.432 120.381 119.950 -0.002 0.000 2.335 89 F HA 0.173 4.701 4.527 0.002 0.000 0.296 89 F C 2.430 178.225 175.800 -0.009 0.000 1.091 89 F CA 0.834 58.825 58.000 -0.016 0.000 1.399 89 F CB -0.641 38.368 39.000 0.017 0.000 1.067 89 F HN -0.183 nan 8.300 nan 0.000 0.520 90 R N -0.288 120.300 120.500 0.147 0.000 2.373 90 R HA 0.193 4.534 4.340 0.002 0.000 0.221 90 R C -0.294 176.048 176.300 0.071 0.000 0.893 90 R CA -0.104 56.064 56.100 0.114 0.000 1.049 90 R CB 0.375 30.765 30.300 0.150 0.000 1.119 90 R HN 0.012 nan 8.270 nan 0.000 0.535 91 K N 0.678 121.109 120.400 0.051 0.000 2.217 91 K HA -0.134 4.187 4.320 0.002 0.000 0.777 91 K C -1.296 175.421 176.600 0.196 0.000 2.546 91 K CA 0.440 56.791 56.287 0.107 0.000 1.648 91 K CB -0.498 32.013 32.500 0.018 0.000 2.776 91 K HN 0.002 nan 8.250 nan 0.000 0.158 92 D N 2.097 122.659 120.400 0.271 0.000 2.533 92 D HA 0.011 4.652 4.640 0.002 0.000 0.236 92 D C -1.474 174.887 176.300 0.102 0.000 1.137 92 D CA -0.523 53.568 54.000 0.151 0.000 0.867 92 D CB 0.372 41.242 40.800 0.117 0.000 1.170 92 D HN 0.237 nan 8.370 nan 0.000 0.474 93 P HA 0.123 nan 4.420 nan 0.000 0.262 93 P C -0.487 176.854 177.300 0.068 0.000 1.651 93 P CA -0.339 62.796 63.100 0.059 0.000 1.119 93 P CB 0.509 32.233 31.700 0.041 0.000 1.552 94 N N 1.455 120.213 118.700 0.096 0.000 2.493 94 N HA 0.252 4.993 4.740 0.002 0.000 0.275 94 N C 0.160 175.742 175.510 0.119 0.000 1.186 94 N CA -0.031 53.084 53.050 0.107 0.000 0.978 94 N CB 1.194 39.755 38.487 0.123 0.000 1.184 94 N HN -0.035 nan 8.380 nan 0.000 0.487 95 K N 1.236 121.710 120.400 0.124 0.000 2.422 95 K HA 0.491 4.812 4.320 0.002 0.000 0.251 95 K C -0.534 176.155 176.600 0.149 0.000 0.933 95 K CA -0.526 55.831 56.287 0.116 0.000 0.798 95 K CB 1.989 34.529 32.500 0.067 0.000 1.238 95 K HN 0.394 nan 8.250 nan 0.000 0.428 96 L N 1.574 122.899 121.223 0.170 0.000 2.307 96 L HA 0.550 4.891 4.340 0.002 0.000 0.282 96 L C -0.352 176.586 176.870 0.112 0.000 1.051 96 L CA -1.232 53.705 54.840 0.161 0.000 0.804 96 L CB 1.544 43.729 42.059 0.210 0.000 1.197 96 L HN 0.125 nan 8.230 nan 0.000 0.431 97 V N 4.040 123.958 119.914 0.005 0.000 2.443 97 V HA 0.288 4.409 4.120 0.002 0.000 0.293 97 V C -0.283 175.784 176.094 -0.045 0.000 1.021 97 V CA -0.530 61.716 62.300 -0.090 0.000 0.848 97 V CB 1.943 33.505 31.823 -0.434 0.000 0.998 97 V HN 0.463 nan 8.190 nan 0.000 0.424 98 L N 5.650 126.912 121.223 0.065 0.000 2.349 98 L HA 0.636 4.977 4.340 0.002 0.000 0.275 98 L C -0.188 176.729 176.870 0.078 0.000 1.115 98 L CA 0.733 55.626 54.840 0.089 0.000 0.820 98 L CB 0.799 42.975 42.059 0.194 0.000 1.135 98 L HN 0.791 nan 8.230 nan 0.000 0.445 99 C N 3.048 122.412 119.300 0.107 0.000 2.667 99 C HA 0.522 4.983 4.460 0.002 0.000 0.323 99 C C -0.136 174.922 174.990 0.113 0.000 1.214 99 C CA -0.911 58.185 59.018 0.129 0.000 1.721 99 C CB 1.670 29.526 27.740 0.194 0.000 2.275 99 C HN 0.782 nan 8.230 nan 0.000 0.491 100 E N 0.641 120.917 120.200 0.127 0.000 2.266 100 E HA 0.455 4.806 4.350 0.002 0.000 0.277 100 E C -1.002 175.633 176.600 0.059 0.000 1.018 100 E CA -0.259 56.160 56.400 0.032 0.000 0.840 100 E CB 1.343 31.066 29.700 0.038 0.000 1.082 100 E HN 0.404 nan 8.360 nan 0.000 0.395 101 V N 4.265 124.104 119.914 -0.125 0.000 2.481 101 V HA 0.371 4.492 4.120 0.002 0.000 0.286 101 V C -0.477 175.426 176.094 -0.319 0.000 1.042 101 V CA -0.270 62.017 62.300 -0.023 0.000 0.928 101 V CB 0.254 32.111 31.823 0.057 0.000 0.986 101 V HN 0.504 nan 8.190 nan 0.000 0.462 102 F N 2.074 122.068 119.950 0.073 0.000 2.611 102 F HA 0.598 5.126 4.527 0.002 0.000 0.324 102 F C 0.460 176.315 175.800 0.092 0.000 1.061 102 F CA -1.092 56.922 58.000 0.025 0.000 0.954 102 F CB 1.778 40.738 39.000 -0.066 0.000 1.301 102 F HN 0.286 nan 8.300 nan 0.000 0.482 103 K N 0.049 120.579 120.400 0.218 0.000 2.155 103 K HA 0.144 4.465 4.320 0.002 0.000 0.237 103 K C 0.813 177.504 176.600 0.152 0.000 1.040 103 K CA -0.398 55.967 56.287 0.130 0.000 0.912 103 K CB 0.306 32.819 32.500 0.020 0.000 1.137 103 K HN 0.756 nan 8.250 nan 0.000 0.498 104 Y N 0.344 120.686 120.300 0.071 0.000 2.298 104 Y HA -0.229 4.322 4.550 0.002 0.000 0.287 104 Y C 1.077 177.058 175.900 0.136 0.000 1.164 104 Y CA 1.459 59.596 58.100 0.061 0.000 1.229 104 Y CB -0.538 37.912 38.460 -0.016 0.000 0.977 104 Y HN 0.543 nan 8.280 nan 0.000 0.538 105 N N 0.643 118.891 118.700 -0.752 0.000 2.279 105 N HA 0.065 4.805 4.740 0.002 0.000 0.226 105 N C 0.058 175.419 175.510 -0.250 0.000 1.126 105 N CA 0.056 52.790 53.050 -0.527 0.000 0.846 105 N CB -0.296 37.739 38.487 -0.752 0.000 1.050 105 N HN 0.515 nan 8.380 nan 0.000 0.502 106 R N -1.126 119.288 120.500 -0.144 0.000 4.000 106 R HA -0.187 4.154 4.340 0.002 0.000 0.362 106 R C -0.535 175.714 176.300 -0.084 0.000 1.183 106 R CA 0.834 56.795 56.100 -0.232 0.000 1.011 106 R CB -1.469 28.608 30.300 -0.372 0.000 1.501 106 R HN 0.435 nan 8.270 nan 0.000 0.553 107 R N 0.944 121.421 120.500 -0.038 0.000 2.500 107 R HA 0.277 4.618 4.340 0.002 0.000 0.275 107 R C -2.294 174.048 176.300 0.070 0.000 1.051 107 R CA -1.942 54.163 56.100 0.008 0.000 1.088 107 R CB 0.391 30.651 30.300 -0.067 0.000 1.063 107 R HN -0.171 nan 8.270 nan 0.000 0.511 108 P HA -0.030 nan 4.420 nan 0.000 0.268 108 P C -0.627 176.545 177.300 -0.213 0.000 1.205 108 P CA 0.162 63.032 63.100 -0.383 0.000 0.771 108 P CB 0.538 31.984 31.700 -0.423 0.000 0.858 109 A N 3.010 125.689 122.820 -0.235 0.000 2.466 109 A HA -0.007 4.314 4.320 0.002 0.000 0.238 109 A C 1.391 178.934 177.584 -0.069 0.000 1.074 109 A CA 0.140 52.122 52.037 -0.091 0.000 0.774 109 A CB -0.144 18.827 19.000 -0.048 0.000 1.015 109 A HN 0.545 nan 8.150 nan 0.000 0.498 110 E N 0.138 120.329 120.200 -0.015 0.000 2.160 110 E HA -0.131 4.220 4.350 0.002 0.000 0.195 110 E C 1.747 178.349 176.600 0.005 0.000 0.991 110 E CA 2.143 58.544 56.400 0.001 0.000 0.810 110 E CB -0.216 29.497 29.700 0.023 0.000 0.742 110 E HN 0.842 nan 8.360 nan 0.000 0.466 111 T N -1.599 112.960 114.554 0.008 0.000 3.206 111 T HA 0.099 4.450 4.350 0.002 0.000 0.253 111 T C 0.377 175.069 174.700 -0.014 0.000 1.042 111 T CA -0.488 61.624 62.100 0.019 0.000 0.931 111 T CB -0.241 68.649 68.868 0.037 0.000 1.029 111 T HN -0.125 nan 8.240 nan 0.000 0.564 112 N N 1.660 120.319 118.700 -0.069 0.000 2.521 112 N HA 0.247 4.988 4.740 0.002 0.000 0.236 112 N C 0.416 175.870 175.510 -0.093 0.000 1.067 112 N CA -0.648 52.321 53.050 -0.136 0.000 0.939 112 N CB 0.295 38.603 38.487 -0.298 0.000 1.201 112 N HN 0.410 nan 8.380 nan 0.000 0.511 113 L N 2.329 123.528 121.223 -0.039 0.000 2.640 113 L HA 0.251 4.592 4.340 0.002 0.000 0.230 113 L C 2.163 178.951 176.870 -0.136 0.000 1.123 113 L CA -0.077 54.769 54.840 0.010 0.000 0.900 113 L CB 0.083 42.235 42.059 0.155 0.000 1.146 113 L HN 0.445 nan 8.230 nan 0.000 0.484 114 R N -0.233 119.988 120.500 -0.465 0.000 2.090 114 R HA -0.188 4.153 4.340 0.002 0.000 0.228 114 R C 2.222 178.305 176.300 -0.361 0.000 1.110 114 R CA 1.276 56.831 56.100 -0.909 0.000 0.973 114 R CB -0.078 29.524 30.300 -1.164 0.000 0.869 114 R HN 0.274 nan 8.270 nan 0.000 0.440 115 H N -0.092 118.811 119.070 -0.278 0.000 2.252 115 H HA -0.124 4.433 4.556 0.002 0.000 0.292 115 H C 1.727 177.008 175.328 -0.078 0.000 1.082 115 H CA 2.940 58.904 56.048 -0.140 0.000 1.229 115 H CB -0.374 29.317 29.762 -0.120 0.000 1.353 115 H HN 0.116 nan 8.280 nan 0.000 0.488 116 T N -0.682 113.865 114.554 -0.013 0.000 2.746 116 T HA -0.238 4.113 4.350 0.002 0.000 0.267 116 T C 2.396 177.072 174.700 -0.040 0.000 1.039 116 T CA 1.257 63.343 62.100 -0.024 0.000 1.142 116 T CB -1.003 67.886 68.868 0.036 0.000 0.866 116 T HN 0.581 nan 8.240 nan 0.000 0.444 117 C N 1.716 120.995 119.300 -0.036 0.000 2.398 117 C HA -0.096 4.365 4.460 0.002 0.000 0.276 117 C C 2.719 177.710 174.990 0.001 0.000 1.222 117 C CA 1.154 60.179 59.018 0.012 0.000 1.746 117 C CB -0.965 26.815 27.740 0.067 0.000 2.039 117 C HN 0.522 nan 8.230 nan 0.000 0.470 118 K N -0.076 120.283 120.400 -0.068 0.000 2.063 118 K HA -0.179 4.142 4.320 0.002 0.000 0.208 118 K C 2.388 178.964 176.600 -0.040 0.000 1.048 118 K CA 1.634 57.893 56.287 -0.047 0.000 0.928 118 K CB -0.299 32.137 32.500 -0.106 0.000 0.713 118 K HN 0.563 nan 8.250 nan 0.000 0.442 119 R N 0.268 120.715 120.500 -0.088 0.000 2.081 119 R HA -0.079 4.262 4.340 0.002 0.000 0.235 119 R C 2.332 178.628 176.300 -0.005 0.000 1.131 119 R CA 1.242 57.307 56.100 -0.060 0.000 0.960 119 R CB -0.245 30.007 30.300 -0.080 0.000 0.856 119 R HN 0.222 nan 8.270 nan 0.000 0.436 120 I N 0.679 121.257 120.570 0.014 0.000 2.226 120 I HA -0.248 3.923 4.170 0.002 0.000 0.245 120 I C 2.274 178.434 176.117 0.072 0.000 1.100 120 I CA 1.409 62.738 61.300 0.048 0.000 1.374 120 I CB -0.701 37.337 38.000 0.064 0.000 1.057 120 I HN 0.207 nan 8.210 nan 0.000 0.413 121 M N 0.147 119.798 119.600 0.086 0.000 2.159 121 M HA -0.177 4.304 4.480 0.002 0.000 0.263 121 M C 1.721 178.069 176.300 0.081 0.000 1.063 121 M CA 1.455 56.826 55.300 0.119 0.000 1.110 121 M CB -1.328 31.362 32.600 0.151 0.000 1.374 121 M HN 0.156 nan 8.290 nan 0.000 0.411 122 D N 0.145 120.575 120.400 0.050 0.000 2.218 122 D HA -0.081 4.560 4.640 0.002 0.000 0.204 122 D C 1.976 178.289 176.300 0.021 0.000 0.976 122 D CA 0.969 54.987 54.000 0.030 0.000 0.853 122 D CB -0.210 40.598 40.800 0.014 0.000 0.939 122 D HN 0.382 nan 8.370 nan 0.000 0.481 123 M N -0.130 119.487 119.600 0.027 0.000 2.476 123 M HA -0.051 4.430 4.480 0.002 0.000 0.262 123 M C 1.363 177.675 176.300 0.020 0.000 1.079 123 M CA 0.714 56.027 55.300 0.022 0.000 1.104 123 M CB 0.524 33.141 32.600 0.029 0.000 1.409 123 M HN -0.049 nan 8.290 nan 0.000 0.467 124 V N -3.699 116.232 119.914 0.028 0.000 3.078 124 V HA 0.230 4.351 4.120 0.002 0.000 0.344 124 V C 1.448 177.523 176.094 -0.032 0.000 1.409 124 V CA 0.159 62.469 62.300 0.017 0.000 1.146 124 V CB -0.614 31.249 31.823 0.066 0.000 1.126 124 V HN 0.317 nan 8.190 nan 0.000 0.513 125 S N 0.856 116.524 115.700 -0.053 0.000 2.419 125 S HA -0.202 4.269 4.470 0.002 0.000 0.235 125 S C 1.615 175.970 174.600 -0.408 0.000 1.019 125 S CA 1.823 59.942 58.200 -0.134 0.000 0.982 125 S CB -0.802 62.360 63.200 -0.064 0.000 0.789 125 S HN 0.600 nan 8.310 nan 0.000 0.490 126 N N 1.872 120.397 118.700 -0.291 0.000 2.364 126 N HA -0.037 4.704 4.740 0.002 0.000 0.183 126 N C 1.570 176.884 175.510 -0.327 0.000 1.022 126 N CA 1.003 53.857 53.050 -0.326 0.000 0.883 126 N CB -0.342 38.071 38.487 -0.123 0.000 0.965 126 N HN 0.675 nan 8.380 nan 0.000 0.438 127 Q N -0.618 119.037 119.800 -0.242 0.000 2.392 127 Q HA 0.085 4.425 4.340 0.002 0.000 0.203 127 Q C -0.621 175.327 176.000 -0.087 0.000 0.917 127 Q CA -0.107 55.618 55.803 -0.131 0.000 0.939 127 Q CB 0.293 28.987 28.738 -0.073 0.000 1.063 127 Q HN 0.363 nan 8.270 nan 0.000 0.516 128 H N 0.080 119.143 119.070 -0.012 0.000 2.592 128 H HA -0.101 4.456 4.556 0.002 0.000 0.323 128 H C -2.389 172.907 175.328 -0.054 0.000 1.117 128 H CA 0.389 56.445 56.048 0.013 0.000 1.120 128 H CB -1.331 28.408 29.762 -0.038 0.000 1.561 128 H HN 0.328 nan 8.280 nan 0.000 0.409 129 P HA -0.019 nan 4.420 nan 0.000 0.271 129 P C 0.116 177.517 177.300 0.169 0.000 1.233 129 P CA 0.292 63.437 63.100 0.076 0.000 0.764 129 P CB 0.446 32.279 31.700 0.221 0.000 0.825 130 W N 3.957 125.120 121.300 -0.228 0.000 2.551 130 W HA 0.481 5.141 4.660 0.001 0.000 0.330 130 W C -0.298 175.994 176.519 -0.379 0.000 1.063 130 W CA -0.446 56.787 57.345 -0.187 0.000 1.222 130 W CB 0.394 29.787 29.460 -0.112 0.000 1.349 130 W HN 0.249 nan 8.180 nan 0.000 0.536 131 F N 0.685 120.800 119.950 0.276 0.000 2.579 131 F HA 0.776 5.304 4.527 0.002 0.000 0.324 131 F C 0.732 176.537 175.800 0.008 0.000 1.058 131 F CA -1.253 56.830 58.000 0.137 0.000 0.944 131 F CB 2.212 41.255 39.000 0.072 0.000 1.245 131 F HN 0.322 nan 8.300 nan 0.000 0.477 132 G N 2.153 111.041 108.800 0.146 0.000 2.744 132 G HA2 0.601 4.562 3.960 0.002 0.000 0.286 132 G HA3 0.601 4.562 3.960 0.002 0.000 0.286 132 G C -1.520 173.379 174.900 -0.002 0.000 1.497 132 G CA -0.644 44.459 45.100 0.005 0.000 1.070 132 G HN 0.456 nan 8.290 nan 0.000 0.539 133 M N 1.830 121.404 119.600 -0.044 0.000 2.243 133 M HA 0.342 4.823 4.480 0.002 0.000 0.324 133 M C -0.473 175.730 176.300 -0.160 0.000 1.031 133 M CA -0.476 54.759 55.300 -0.108 0.000 0.949 133 M CB 2.698 35.192 32.600 -0.176 0.000 1.615 133 M HN 0.415 nan 8.290 nan 0.000 0.430 134 E N 2.569 122.662 120.200 -0.178 0.000 1.986 134 E HA 0.148 4.499 4.350 0.002 0.000 0.264 134 E C -0.747 175.617 176.600 -0.393 0.000 1.023 134 E CA -0.444 55.814 56.400 -0.237 0.000 0.834 134 E CB 0.741 30.338 29.700 -0.171 0.000 1.111 134 E HN 0.331 nan 8.360 nan 0.000 0.417 135 Q N 3.224 122.676 119.800 -0.580 0.000 2.344 135 Q HA 0.049 4.390 4.340 0.002 0.000 0.253 135 Q C -0.811 174.901 176.000 -0.480 0.000 1.050 135 Q CA 0.328 55.699 55.803 -0.721 0.000 0.912 135 Q CB 0.330 28.289 28.738 -1.298 0.000 1.258 135 Q HN 0.338 nan 8.270 nan 0.000 0.443 136 E N 3.264 123.291 120.200 -0.289 0.000 2.283 136 E HA 0.464 4.815 4.350 0.002 0.000 0.271 136 E C -1.036 175.610 176.600 0.077 0.000 1.031 136 E CA -0.679 55.637 56.400 -0.140 0.000 0.868 136 E CB 1.007 30.608 29.700 -0.164 0.000 1.094 136 E HN 0.638 nan 8.360 nan 0.000 0.401 137 Y N -2.356 117.975 120.300 0.051 0.000 2.656 137 Y HA 0.533 5.084 4.550 0.002 0.000 0.334 137 Y C -1.018 174.947 175.900 0.108 0.000 1.179 137 Y CA -1.203 56.988 58.100 0.152 0.000 1.050 137 Y CB 1.178 39.795 38.460 0.261 0.000 1.308 137 Y HN 0.190 nan 8.280 nan 0.000 0.456 138 T N 3.172 117.824 114.554 0.164 0.000 2.807 138 T HA 0.529 4.880 4.350 0.002 0.000 0.279 138 T C -0.660 174.103 174.700 0.106 0.000 0.993 138 T CA -0.668 61.465 62.100 0.055 0.000 0.970 138 T CB 1.098 69.936 68.868 -0.050 0.000 0.950 138 T HN 0.597 nan 8.240 nan 0.000 0.441 139 L N 4.150 125.448 121.223 0.124 0.000 2.290 139 L HA 0.499 4.840 4.340 0.002 0.000 0.284 139 L C 0.021 176.897 176.870 0.010 0.000 1.078 139 L CA -0.447 54.441 54.840 0.081 0.000 0.815 139 L CB 0.555 42.676 42.059 0.103 0.000 1.162 139 L HN 0.366 nan 8.230 nan 0.000 0.435 140 M N 2.155 121.730 119.600 -0.041 0.000 2.535 140 M HA 0.405 4.886 4.480 0.002 0.000 0.314 140 M C 0.311 176.608 176.300 -0.005 0.000 1.153 140 M CA -0.458 54.799 55.300 -0.071 0.000 0.924 140 M CB 1.759 34.294 32.600 -0.109 0.000 1.710 140 M HN 0.555 nan 8.290 nan 0.000 0.451 141 G N 0.450 109.272 108.800 0.036 0.000 2.636 141 G HA2 0.208 4.169 3.960 0.002 0.000 0.246 141 G HA3 0.208 4.169 3.960 0.002 0.000 0.246 141 G C 0.699 175.604 174.900 0.008 0.000 1.216 141 G CA -0.160 44.985 45.100 0.076 0.000 0.854 141 G HN 0.801 nan 8.290 nan 0.000 0.572 142 T N -0.409 114.152 114.554 0.011 0.000 3.007 142 T HA -0.122 4.228 4.350 0.002 0.000 0.270 142 T C 1.833 176.520 174.700 -0.020 0.000 1.107 142 T CA 1.695 63.785 62.100 -0.016 0.000 1.118 142 T CB -0.322 68.537 68.868 -0.014 0.000 0.889 142 T HN 0.678 nan 8.240 nan 0.000 0.506 143 D N -0.166 120.228 120.400 -0.009 0.000 2.363 143 D HA 0.165 4.806 4.640 0.002 0.000 0.226 143 D C 1.492 177.778 176.300 -0.023 0.000 1.020 143 D CA 0.836 54.824 54.000 -0.020 0.000 0.892 143 D CB -0.853 39.935 40.800 -0.020 0.000 0.900 143 D HN 0.466 nan 8.370 nan 0.000 0.531 144 G N -0.396 108.388 108.800 -0.028 0.000 2.179 144 G HA2 -0.302 3.659 3.960 0.002 0.000 0.260 144 G HA3 -0.302 3.659 3.960 0.002 0.000 0.260 144 G C -0.025 174.849 174.900 -0.043 0.000 0.977 144 G CA 0.316 45.391 45.100 -0.043 0.000 0.641 144 G HN 0.685 nan 8.290 nan 0.000 0.533 145 H N 1.726 120.689 119.070 -0.178 0.000 2.458 145 H HA 0.578 5.135 4.556 0.002 0.000 0.330 145 H C -2.262 172.859 175.328 -0.344 0.000 1.111 145 H CA -1.826 54.060 56.048 -0.269 0.000 1.245 145 H CB 1.494 31.140 29.762 -0.194 0.000 1.456 145 H HN 0.083 nan 8.280 nan 0.000 0.488 146 P HA -0.082 nan 4.420 nan 0.000 0.266 146 P C -0.554 176.457 177.300 -0.481 0.000 1.193 146 P CA 0.119 62.686 63.100 -0.888 0.000 0.770 146 P CB 0.157 30.681 31.700 -1.959 0.000 0.836 147 F N 2.551 122.320 119.950 -0.302 0.000 2.578 147 F HA 0.314 4.842 4.527 0.001 0.000 0.376 147 F C 1.601 177.348 175.800 -0.089 0.000 1.085 147 F CA 1.721 59.646 58.000 -0.126 0.000 1.260 147 F CB -0.312 38.665 39.000 -0.039 0.000 1.095 147 F HN 0.677 nan 8.300 nan 0.000 0.573 148 G N 3.515 111.790 108.800 -0.876 0.000 2.212 148 G HA2 -0.344 3.617 3.960 0.002 0.000 0.266 148 G HA3 -0.344 3.617 3.960 0.002 0.000 0.266 148 G C 0.026 174.570 174.900 -0.593 0.000 0.978 148 G CA 0.044 44.560 45.100 -0.973 0.000 0.632 148 G HN 0.642 nan 8.290 nan 0.000 0.537 149 W N 1.397 122.366 121.300 -0.552 0.000 2.126 149 W HA 0.572 5.233 4.660 0.001 0.000 0.346 149 W C -1.615 174.768 176.519 -0.227 0.000 1.279 149 W CA -1.971 55.136 57.345 -0.397 0.000 1.259 149 W CB -0.443 28.694 29.460 -0.537 0.000 1.133 149 W HN 0.002 nan 8.180 nan 0.000 0.592 150 P HA 0.002 nan 4.420 nan 0.000 0.269 150 P C -0.324 177.047 177.300 0.120 0.000 1.215 150 P CA -0.201 62.923 63.100 0.041 0.000 0.780 150 P CB 0.643 32.355 31.700 0.020 0.000 0.898 151 S N 2.327 118.043 115.700 0.027 0.000 2.498 151 S HA 0.071 4.542 4.470 0.002 0.000 0.281 151 S C 0.605 175.132 174.600 -0.122 0.000 1.265 151 S CA 0.157 58.335 58.200 -0.037 0.000 1.071 151 S CB -1.412 61.757 63.200 -0.051 0.000 0.894 151 S HN 0.546 nan 8.310 nan 0.000 0.491 152 N N 1.809 120.293 118.700 -0.359 0.000 2.782 152 N HA -0.143 4.598 4.740 0.002 0.000 0.251 152 N C -0.150 175.228 175.510 -0.220 0.000 1.101 152 N CA 1.429 54.260 53.050 -0.364 0.000 0.764 152 N CB -1.223 37.150 38.487 -0.189 0.000 1.122 152 N HN 0.803 nan 8.380 nan 0.000 0.561 153 G N -2.023 106.713 108.800 -0.107 0.000 2.782 153 G HA2 0.685 4.646 3.960 0.002 0.000 0.304 153 G HA3 0.685 4.646 3.960 0.002 0.000 0.304 153 G C -1.548 173.242 174.900 -0.182 0.000 1.315 153 G CA -0.820 44.221 45.100 -0.098 0.000 0.791 153 G HN 0.036 nan 8.290 nan 0.000 0.519 154 F N 1.376 121.378 119.950 0.085 0.000 2.508 154 F HA 0.566 5.094 4.527 0.001 0.000 0.325 154 F C -1.593 174.063 175.800 -0.241 0.000 1.090 154 F CA -1.617 56.298 58.000 -0.140 0.000 0.945 154 F CB 2.290 41.327 39.000 0.062 0.000 1.156 154 F HN 0.216 nan 8.300 nan 0.000 0.463 155 P HA 0.214 nan 4.420 nan 0.000 0.277 155 P C -0.005 177.360 177.300 0.108 0.000 1.276 155 P CA -0.339 62.641 63.100 -0.199 0.000 0.788 155 P CB 0.450 31.872 31.700 -0.464 0.000 1.114 156 G N 0.181 109.097 108.800 0.193 0.000 2.664 156 G HA2 0.316 4.277 3.960 0.002 0.000 0.242 156 G HA3 0.316 4.277 3.960 0.002 0.000 0.242 156 G C -2.312 172.782 174.900 0.323 0.000 1.225 156 G CA -0.679 44.546 45.100 0.210 0.000 0.849 156 G HN 0.379 nan 8.290 nan 0.000 0.581 157 P HA 0.065 nan 4.420 nan 0.000 0.271 157 P C 0.061 177.450 177.300 0.148 0.000 1.233 157 P CA -0.161 62.937 63.100 -0.003 0.000 0.789 157 P CB 0.433 32.059 31.700 -0.124 0.000 0.951 158 Q N -0.234 119.604 119.800 0.063 0.000 2.474 158 Q HA 0.366 4.707 4.340 0.002 0.000 0.256 158 Q C 1.048 177.067 176.000 0.032 0.000 1.048 158 Q CA 0.908 56.841 55.803 0.217 0.000 0.922 158 Q CB 0.046 28.875 28.738 0.151 0.000 1.288 158 Q HN 0.811 nan 8.270 nan 0.000 0.484 159 G N 1.084 109.884 108.800 -0.000 0.000 4.241 159 G HA2 -0.146 3.815 3.960 0.002 0.000 0.193 159 G HA3 -0.146 3.815 3.960 0.002 0.000 0.193 159 G C -1.703 173.111 174.900 -0.143 0.000 1.789 159 G CA 0.005 45.056 45.100 -0.081 0.000 1.025 159 G HN 0.612 nan 8.290 nan 0.000 0.346 160 P HA 0.238 nan 4.420 nan 0.000 0.245 160 P C 0.813 177.884 177.300 -0.382 0.000 1.206 160 P CA 0.704 63.565 63.100 -0.398 0.000 0.781 160 P CB -0.079 31.317 31.700 -0.505 0.000 0.994 161 Y N -1.378 118.892 120.300 -0.051 0.000 2.347 161 Y HA 0.067 4.619 4.550 0.002 0.000 0.294 161 Y C 1.379 177.195 175.900 -0.140 0.000 1.117 161 Y CA -0.642 57.374 58.100 -0.139 0.000 1.184 161 Y CB -1.475 36.895 38.460 -0.150 0.000 1.047 161 Y HN -0.173 nan 8.280 nan 0.000 0.546 162 Y N 1.263 121.551 120.300 -0.020 0.000 2.865 162 Y HA -0.043 4.507 4.550 0.000 0.000 0.338 162 Y C 0.842 176.686 175.900 -0.093 0.000 1.269 162 Y CA -0.436 57.620 58.100 -0.074 0.000 1.585 162 Y CB -0.125 38.316 38.460 -0.031 0.000 1.224 162 Y HN 0.374 nan 8.280 nan 0.000 0.554 163 C N 4.246 123.161 119.300 -0.642 0.000 4.165 163 C HA -0.202 4.259 4.460 0.002 0.000 0.299 163 C C 1.209 176.069 174.990 -0.217 0.000 1.445 163 C CA 0.623 59.358 59.018 -0.471 0.000 2.029 163 C CB -2.418 24.982 27.740 -0.566 0.000 1.288 163 C HN 1.233 nan 8.230 nan 0.000 0.752 164 G N -0.810 107.878 108.800 -0.186 0.000 2.504 164 G HA2 0.546 4.507 3.960 0.002 0.000 0.288 164 G HA3 0.546 4.507 3.960 0.002 0.000 0.288 164 G C -0.769 174.107 174.900 -0.041 0.000 1.182 164 G CA 0.274 45.314 45.100 -0.099 0.000 0.894 164 G HN 0.947 nan 8.290 nan 0.000 0.521 165 V N -0.035 119.873 119.914 -0.010 0.000 2.709 165 V HA 0.933 5.054 4.120 0.002 0.000 0.308 165 V C 0.100 176.214 176.094 0.033 0.000 1.062 165 V CA 0.815 63.135 62.300 0.033 0.000 0.901 165 V CB 1.400 33.244 31.823 0.035 0.000 1.003 165 V HN 2.122 nan 8.190 nan 0.000 0.425 166 G N 3.989 112.828 108.800 0.065 0.000 2.435 166 G HA2 0.452 4.413 3.960 0.002 0.000 0.603 166 G HA3 0.452 4.413 3.960 0.002 0.000 0.603 166 G C 0.331 175.296 174.900 0.109 0.000 1.496 166 G CA -0.179 44.962 45.100 0.069 0.000 0.896 166 G HN 1.796 nan 8.290 nan 0.000 0.657 167 A N 0.611 123.505 122.820 0.123 0.000 2.076 167 A HA 0.060 4.381 4.320 0.002 0.000 0.220 167 A C 1.901 179.629 177.584 0.239 0.000 1.160 167 A CA 2.452 54.592 52.037 0.172 0.000 0.653 167 A CB -0.271 18.806 19.000 0.129 0.000 0.801 167 A HN 1.302 nan 8.150 nan 0.000 0.455 168 D N -1.082 119.427 120.400 0.182 0.000 2.328 168 D HA -0.029 4.612 4.640 0.002 0.000 0.221 168 D C 1.203 177.594 176.300 0.151 0.000 1.072 168 D CA 0.574 54.707 54.000 0.222 0.000 0.850 168 D CB -0.211 40.666 40.800 0.128 0.000 0.922 168 D HN 0.732 nan 8.370 nan 0.000 0.516 169 R N -1.320 119.193 120.500 0.022 0.000 2.636 169 R HA 0.370 4.711 4.340 0.002 0.000 0.259 169 R C -0.089 176.073 176.300 -0.229 0.000 0.970 169 R CA -0.207 55.822 56.100 -0.118 0.000 1.107 169 R CB 0.179 30.436 30.300 -0.071 0.000 1.687 169 R HN 0.021 nan 8.270 nan 0.000 0.527 170 A N 2.094 124.888 122.820 -0.044 0.000 2.322 170 A HA 0.566 4.887 4.320 0.002 0.000 0.327 170 A C -1.461 176.347 177.584 0.372 0.000 1.394 170 A CA -0.521 51.597 52.037 0.135 0.000 0.921 170 A CB -0.011 19.163 19.000 0.290 0.000 1.153 170 A HN 0.234 nan 8.150 nan 0.000 0.523 171 Y N 1.092 121.651 120.300 0.432 0.000 2.454 171 Y HA 0.484 5.035 4.550 0.002 0.000 0.345 171 Y C 1.303 177.598 175.900 0.658 0.000 0.970 171 Y CA -0.333 58.031 58.100 0.441 0.000 1.204 171 Y CB 0.918 39.568 38.460 0.315 0.000 1.122 171 Y HN 1.072 nan 8.280 nan 0.000 0.514 172 G N 2.436 111.614 108.800 0.630 0.000 2.138 172 G HA2 -0.251 3.710 3.960 0.002 0.000 0.193 172 G HA3 -0.251 3.710 3.960 0.002 0.000 0.193 172 G C 1.390 176.098 174.900 -0.319 0.000 0.998 172 G CA 0.086 45.309 45.100 0.204 0.000 0.668 172 G HN 0.594 nan 8.290 nan 0.000 0.516 173 R N 0.198 120.574 120.500 -0.206 0.000 2.127 173 R HA -0.125 4.216 4.340 0.002 0.000 0.238 173 R C 2.002 178.077 176.300 -0.375 0.000 1.134 173 R CA 1.994 57.830 56.100 -0.439 0.000 0.975 173 R CB -0.232 30.043 30.300 -0.042 0.000 0.865 173 R HN 0.421 nan 8.270 nan 0.000 0.447 174 D N 0.518 120.738 120.400 -0.299 0.000 2.116 174 D HA -0.204 4.437 4.640 0.002 0.000 0.193 174 D C 1.803 177.740 176.300 -0.604 0.000 0.998 174 D CA 1.372 55.159 54.000 -0.354 0.000 0.836 174 D CB -0.228 40.373 40.800 -0.331 0.000 0.951 174 D HN 0.211 nan 8.370 nan 0.000 0.449 175 I N 0.311 120.346 120.570 -0.891 0.000 2.208 175 I HA -0.227 3.944 4.170 0.002 0.000 0.245 175 I C 2.504 178.388 176.117 -0.388 0.000 1.097 175 I CA 0.715 61.547 61.300 -0.780 0.000 1.363 175 I CB -0.373 37.227 38.000 -0.667 0.000 1.051 175 I HN -0.097 nan 8.210 nan 0.000 0.413 176 V N 0.142 119.791 119.914 -0.441 0.000 2.358 176 V HA -0.200 3.921 4.120 0.002 0.000 0.246 176 V C 2.470 178.540 176.094 -0.039 0.000 1.047 176 V CA 1.606 63.751 62.300 -0.259 0.000 1.035 176 V CB -0.621 30.872 31.823 -0.550 0.000 0.658 176 V HN 0.398 nan 8.190 nan 0.000 0.452 177 E N 0.448 120.596 120.200 -0.087 0.000 2.072 177 E HA -0.156 4.195 4.350 0.002 0.000 0.191 177 E C 2.373 178.995 176.600 0.036 0.000 0.985 177 E CA 1.461 57.865 56.400 0.007 0.000 0.801 177 E CB -0.454 29.228 29.700 -0.031 0.000 0.750 177 E HN 0.562 nan 8.360 nan 0.000 0.452 178 A N 1.438 124.268 122.820 0.017 0.000 1.877 178 A HA -0.219 4.102 4.320 0.002 0.000 0.216 178 A C 2.143 179.767 177.584 0.065 0.000 1.186 178 A CA 1.739 53.822 52.037 0.078 0.000 0.620 178 A CB -0.868 18.264 19.000 0.221 0.000 0.822 178 A HN 0.357 nan 8.150 nan 0.000 0.443 179 H N -2.446 116.595 119.070 -0.049 0.000 2.389 179 H HA -0.163 4.394 4.556 0.001 0.000 0.299 179 H C 1.937 177.203 175.328 -0.104 0.000 1.081 179 H CA 1.855 57.833 56.048 -0.118 0.000 1.345 179 H CB -0.270 29.360 29.762 -0.220 0.000 1.393 179 H HN 0.660 nan 8.280 nan 0.000 0.520 180 Y N 0.888 121.088 120.300 -0.166 0.000 2.128 180 Y HA -0.294 4.257 4.550 0.001 0.000 0.284 180 Y C 2.945 178.737 175.900 -0.181 0.000 1.154 180 Y CA 1.598 59.594 58.100 -0.173 0.000 1.149 180 Y CB 0.048 38.481 38.460 -0.045 0.000 0.976 180 Y HN 0.115 nan 8.280 nan 0.000 0.505 181 R N 0.554 121.110 120.500 0.093 0.000 2.075 181 R HA -0.080 4.261 4.340 0.002 0.000 0.232 181 R C 2.252 178.527 176.300 -0.041 0.000 1.126 181 R CA 1.352 57.461 56.100 0.016 0.000 0.963 181 R CB -0.981 29.308 30.300 -0.019 0.000 0.858 181 R HN 0.408 nan 8.270 nan 0.000 0.435 182 A N -0.367 122.373 122.820 -0.133 0.000 1.883 182 A HA -0.215 4.106 4.320 0.002 0.000 0.217 182 A C 2.507 179.969 177.584 -0.203 0.000 1.186 182 A CA 1.814 53.715 52.037 -0.226 0.000 0.624 182 A CB -1.182 17.631 19.000 -0.313 0.000 0.822 182 A HN 0.519 nan 8.150 nan 0.000 0.444 183 C N -0.861 118.251 119.300 -0.313 0.000 2.429 183 C HA -0.054 4.407 4.460 0.002 0.000 0.277 183 C C 2.645 177.579 174.990 -0.094 0.000 1.262 183 C CA 0.962 59.809 59.018 -0.285 0.000 1.733 183 C CB -1.548 25.912 27.740 -0.467 0.000 2.010 183 C HN 0.627 nan 8.230 nan 0.000 0.483 184 L N -0.698 120.518 121.223 -0.011 0.000 2.017 184 L HA -0.209 4.132 4.340 0.002 0.000 0.208 184 L C 2.523 179.430 176.870 0.062 0.000 1.073 184 L CA 1.990 56.863 54.840 0.055 0.000 0.745 184 L CB -0.779 41.335 42.059 0.093 0.000 0.894 184 L HN 0.409 nan 8.230 nan 0.000 0.432 185 Y N 0.433 120.698 120.300 -0.059 0.000 2.181 185 Y HA -0.254 4.297 4.550 0.001 0.000 0.288 185 Y C 2.469 178.345 175.900 -0.039 0.000 1.146 185 Y CA 1.358 59.425 58.100 -0.055 0.000 1.164 185 Y CB -0.140 38.268 38.460 -0.086 0.000 0.982 185 Y HN 0.125 nan 8.280 nan 0.000 0.515 186 A N -0.213 122.664 122.820 0.095 0.000 2.019 186 A HA 0.083 4.404 4.320 0.002 0.000 0.219 186 A C 1.995 179.651 177.584 0.120 0.000 1.164 186 A CA 1.505 53.582 52.037 0.067 0.000 0.644 186 A CB -1.405 17.572 19.000 -0.039 0.000 0.805 186 A HN 1.041 nan 8.150 nan 0.000 0.449 187 G N -2.295 106.553 108.800 0.081 0.000 2.131 187 G HA2 -0.142 3.819 3.960 0.002 0.000 0.223 187 G HA3 -0.142 3.819 3.960 0.002 0.000 0.223 187 G C 0.081 175.140 174.900 0.266 0.000 0.990 187 G CA 0.039 45.231 45.100 0.153 0.000 0.671 187 G HN 0.803 nan 8.290 nan 0.000 0.521 188 V N 0.690 120.666 119.914 0.103 0.000 2.583 188 V HA 0.330 4.451 4.120 0.002 0.000 0.287 188 V C 1.209 177.422 176.094 0.198 0.000 1.051 188 V CA 0.163 62.511 62.300 0.079 0.000 1.010 188 V CB 1.668 33.363 31.823 -0.214 0.000 0.988 188 V HN 0.328 nan 8.190 nan 0.000 0.478 189 K N 5.465 126.090 120.400 0.376 0.000 2.278 189 K HA 0.290 4.610 4.320 0.002 0.000 0.237 189 K C -0.159 176.465 176.600 0.039 0.000 1.229 189 K CA -0.190 56.165 56.287 0.114 0.000 1.155 189 K CB -0.158 32.306 32.500 -0.059 0.000 1.590 189 K HN 0.675 nan 8.250 nan 0.000 0.290 190 I N 2.208 122.781 120.570 0.004 0.000 2.452 190 I HA 0.048 4.219 4.170 0.002 0.000 0.287 190 I C 0.789 176.888 176.117 -0.030 0.000 1.079 190 I CA 0.126 61.383 61.300 -0.070 0.000 1.387 190 I CB 1.170 39.017 38.000 -0.255 0.000 1.404 190 I HN 0.600 nan 8.210 nan 0.000 0.522 191 A N 5.540 128.349 122.820 -0.018 0.000 2.044 191 A HA 0.588 4.909 4.320 0.002 0.000 0.213 191 A C 0.895 178.519 177.584 0.067 0.000 1.169 191 A CA 0.796 52.847 52.037 0.024 0.000 0.724 191 A CB -0.158 18.845 19.000 0.006 0.000 0.840 191 A HN 0.895 nan 8.150 nan 0.000 0.463 192 G N -2.245 106.555 108.800 0.000 0.000 2.313 192 G HA2 0.514 4.475 3.960 0.002 0.000 0.296 192 G HA3 0.514 4.475 3.960 0.002 0.000 0.296 192 G C -0.797 174.106 174.900 0.005 0.000 1.356 192 G CA 0.183 45.333 45.100 0.084 0.000 0.833 192 G HN 0.999 nan 8.290 nan 0.000 0.552 193 T N -1.557 113.092 114.554 0.159 0.000 2.853 193 T HA 0.783 5.133 4.350 0.002 0.000 0.311 193 T C -1.187 173.639 174.700 0.210 0.000 1.307 193 T CA -0.657 61.566 62.100 0.206 0.000 1.019 193 T CB 2.228 71.269 68.868 0.288 0.000 1.264 193 T HN 1.789 nan 8.240 nan 0.000 0.497 194 N N -0.057 118.766 118.700 0.206 0.000 2.446 194 N HA 0.460 5.201 4.740 0.002 0.000 0.272 194 N C -0.723 174.824 175.510 0.062 0.000 1.127 194 N CA -0.882 52.223 53.050 0.092 0.000 0.896 194 N CB 1.877 40.313 38.487 -0.084 0.000 1.658 194 N HN 1.096 nan 8.380 nan 0.000 0.483 195 A N 1.153 123.836 122.820 -0.229 0.000 2.565 195 A HA 0.159 4.480 4.320 0.002 0.000 0.237 195 A C 0.395 177.639 177.584 -0.566 0.000 1.053 195 A CA 0.378 51.834 52.037 -0.967 0.000 0.755 195 A CB 0.057 18.404 19.000 -1.089 0.000 0.980 195 A HN 0.670 nan 8.150 nan 0.000 0.506 196 E N 1.126 121.031 120.200 -0.492 0.000 2.285 196 E HA 0.342 4.693 4.350 0.002 0.000 0.254 196 E C 1.469 178.088 176.600 0.032 0.000 1.011 196 E CA -0.685 55.653 56.400 -0.105 0.000 0.873 196 E CB 1.316 30.965 29.700 -0.085 0.000 1.229 196 E HN 0.283 nan 8.360 nan 0.000 0.422 197 V N 0.577 120.603 119.914 0.185 0.000 2.343 197 V HA -0.153 3.968 4.120 0.002 0.000 0.247 197 V C 1.601 177.831 176.094 0.226 0.000 1.051 197 V CA 1.403 63.832 62.300 0.215 0.000 1.036 197 V CB -0.252 31.662 31.823 0.151 0.000 0.654 197 V HN 0.531 nan 8.190 nan 0.000 0.451 198 M N 2.082 121.777 119.600 0.157 0.000 2.235 198 M HA 0.288 4.769 4.480 0.002 0.000 0.351 198 M C -2.385 173.901 176.300 -0.023 0.000 1.178 198 M CA -1.789 53.624 55.300 0.188 0.000 1.143 198 M CB 1.513 34.246 32.600 0.222 0.000 1.530 198 M HN -0.027 nan 8.290 nan 0.000 0.461 199 P HA 0.113 nan 4.420 nan 0.000 0.271 199 P C -0.289 177.122 177.300 0.185 0.000 1.216 199 P CA 0.692 63.536 63.100 -0.428 0.000 0.776 199 P CB 0.825 31.898 31.700 -1.046 0.000 0.881 200 A N 0.855 123.808 122.820 0.222 0.000 3.396 200 A HA -0.259 4.062 4.320 0.002 0.000 0.267 200 A C 0.598 178.292 177.584 0.184 0.000 1.139 200 A CA 1.358 53.615 52.037 0.367 0.000 1.115 200 A CB -2.591 16.595 19.000 0.311 0.000 1.133 200 A HN 0.677 nan 8.150 nan 0.000 0.920 201 Q N -1.421 118.332 119.800 -0.079 0.000 2.230 201 Q HA 0.552 4.893 4.340 0.002 0.000 0.253 201 Q C -0.732 174.996 176.000 -0.454 0.000 0.919 201 Q CA -0.587 55.116 55.803 -0.166 0.000 0.908 201 Q CB 0.770 29.442 28.738 -0.109 0.000 1.245 201 Q HN 0.537 nan 8.270 nan 0.000 0.437 202 W N 1.018 121.992 121.300 -0.543 0.000 3.038 202 W HA 0.467 5.128 4.660 0.002 0.000 0.347 202 W C -0.888 175.286 176.519 -0.574 0.000 1.219 202 W CA -0.520 56.506 57.345 -0.532 0.000 1.142 202 W CB 1.583 30.713 29.460 -0.549 0.000 1.484 202 W HN 0.569 nan 8.180 nan 0.000 0.586 203 E N 1.009 121.250 120.200 0.069 0.000 2.366 203 E HA 0.565 4.916 4.350 0.002 0.000 0.278 203 E C -1.824 174.922 176.600 0.245 0.000 0.923 203 E CA -0.774 55.655 56.400 0.049 0.000 0.761 203 E CB 2.058 31.746 29.700 -0.020 0.000 1.231 203 E HN 0.275 nan 8.360 nan 0.000 0.443 204 F N 0.382 120.417 119.950 0.141 0.000 2.588 204 F HA 0.580 5.108 4.527 0.001 0.000 0.310 204 F C -1.235 174.552 175.800 -0.022 0.000 1.082 204 F CA -0.881 57.147 58.000 0.047 0.000 0.929 204 F CB 1.348 40.384 39.000 0.060 0.000 1.254 204 F HN 0.223 nan 8.300 nan 0.000 0.455 205 Q N 3.206 123.088 119.800 0.137 0.000 2.293 205 Q HA 0.653 4.994 4.340 0.002 0.000 0.261 205 Q C -1.151 174.905 176.000 0.094 0.000 0.960 205 Q CA -0.576 55.250 55.803 0.038 0.000 0.882 205 Q CB 2.507 31.258 28.738 0.022 0.000 1.275 205 Q HN 0.576 nan 8.270 nan 0.000 0.445 206 I N 2.325 122.925 120.570 0.050 0.000 2.411 206 I HA 0.816 4.987 4.170 0.002 0.000 0.284 206 I C 0.272 176.378 176.117 -0.018 0.000 1.012 206 I CA -0.126 61.203 61.300 0.049 0.000 1.119 206 I CB 0.680 38.741 38.000 0.101 0.000 1.261 206 I HN 0.745 nan 8.210 nan 0.000 0.448 207 G N 7.789 116.557 108.800 -0.053 0.000 2.324 207 G HA2 0.389 4.349 3.960 0.002 0.000 0.293 207 G HA3 0.389 4.349 3.960 0.002 0.000 0.293 207 G C -3.510 171.307 174.900 -0.138 0.000 1.297 207 G CA -0.584 44.457 45.100 -0.099 0.000 0.853 207 G HN 0.231 nan 8.290 nan 0.000 0.535 208 P HA 0.560 nan 4.420 nan 0.000 0.285 208 P C -0.649 176.452 177.300 -0.331 0.000 1.259 208 P CA -0.365 62.604 63.100 -0.218 0.000 0.794 208 P CB 1.284 32.839 31.700 -0.242 0.000 0.940 209 C N 2.537 121.742 119.300 -0.158 0.000 2.379 209 C HA 0.398 4.859 4.460 0.002 0.000 0.323 209 C C 0.475 175.497 174.990 0.052 0.000 1.262 209 C CA -0.413 58.514 59.018 -0.151 0.000 1.581 209 C CB 0.467 28.137 27.740 -0.118 0.000 2.221 209 C HN 0.589 nan 8.230 nan 0.000 0.497 210 E N 1.808 122.018 120.200 0.018 0.000 2.259 210 E HA 0.480 4.831 4.350 0.002 0.000 0.281 210 E C 1.001 177.790 176.600 0.316 0.000 1.027 210 E CA 0.905 57.462 56.400 0.260 0.000 0.838 210 E CB 0.622 30.475 29.700 0.255 0.000 1.066 210 E HN 1.000 nan 8.360 nan 0.000 0.401 211 G N 4.143 113.211 108.800 0.447 0.000 2.583 211 G HA2 -0.381 3.580 3.960 0.002 0.000 0.292 211 G HA3 -0.381 3.580 3.960 0.002 0.000 0.292 211 G C 0.712 175.806 174.900 0.323 0.000 1.203 211 G CA 0.236 45.571 45.100 0.391 0.000 0.987 211 G HN 0.653 nan 8.290 nan 0.000 0.554 212 I N 2.368 123.088 120.570 0.251 0.000 2.676 212 I HA 0.010 4.181 4.170 0.002 0.000 0.259 212 I C 3.024 179.325 176.117 0.307 0.000 1.194 212 I CA 2.315 63.776 61.300 0.269 0.000 1.473 212 I CB -0.388 37.739 38.000 0.211 0.000 1.096 212 I HN 0.834 nan 8.210 nan 0.000 0.443 213 S N -0.308 115.547 115.700 0.260 0.000 2.465 213 S HA -0.266 4.205 4.470 0.002 0.000 0.241 213 S C 1.985 176.742 174.600 0.262 0.000 1.000 213 S CA 1.280 59.659 58.200 0.298 0.000 0.964 213 S CB -0.743 62.581 63.200 0.207 0.000 0.763 213 S HN 0.470 nan 8.310 nan 0.000 0.512 214 M N 2.978 122.674 119.600 0.160 0.000 2.067 214 M HA 0.106 4.587 4.480 0.002 0.000 0.260 214 M C 2.165 178.453 176.300 -0.020 0.000 1.069 214 M CA 1.985 57.315 55.300 0.051 0.000 1.117 214 M CB -1.435 31.143 32.600 -0.037 0.000 1.334 214 M HN 0.343 nan 8.290 nan 0.000 0.407 215 G N -0.736 108.008 108.800 -0.094 0.000 2.422 215 G HA2 -0.212 3.749 3.960 0.002 0.000 0.218 215 G HA3 -0.212 3.749 3.960 0.002 0.000 0.218 215 G C 1.209 176.050 174.900 -0.098 0.000 1.146 215 G CA 1.106 45.910 45.100 -0.495 0.000 0.769 215 G HN 0.482 nan 8.290 nan 0.000 0.547 216 D N 0.014 120.602 120.400 0.314 0.000 2.104 216 D HA -0.077 4.564 4.640 0.002 0.000 0.194 216 D C 2.130 178.637 176.300 0.345 0.000 0.994 216 D CA 0.866 55.137 54.000 0.451 0.000 0.830 216 D CB -0.434 40.660 40.800 0.491 0.000 0.959 216 D HN 0.408 nan 8.370 nan 0.000 0.452 217 H N -0.464 118.721 119.070 0.190 0.000 2.363 217 H HA -0.044 4.513 4.556 0.002 0.000 0.301 217 H C 2.146 177.461 175.328 -0.021 0.000 1.074 217 H CA 0.499 56.600 56.048 0.088 0.000 1.354 217 H CB 0.064 29.885 29.762 0.100 0.000 1.397 217 H HN 0.057 nan 8.280 nan 0.000 0.516 218 L N 0.292 121.548 121.223 0.055 0.000 2.027 218 L HA -0.130 4.210 4.340 0.002 0.000 0.206 218 L C 2.033 178.843 176.870 -0.100 0.000 1.074 218 L CA 1.495 56.282 54.840 -0.087 0.000 0.745 218 L CB -0.922 40.957 42.059 -0.299 0.000 0.898 218 L HN 0.223 nan 8.230 nan 0.000 0.433 219 W N -1.000 120.260 121.300 -0.066 0.000 2.321 219 W HA -0.235 4.426 4.660 0.002 0.000 0.306 219 W C 2.487 179.036 176.519 0.050 0.000 1.217 219 W CA 1.378 58.722 57.345 -0.002 0.000 1.257 219 W CB -0.419 29.046 29.460 0.009 0.000 1.145 219 W HN -0.023 nan 8.180 nan 0.000 0.509 220 V N 0.179 120.207 119.914 0.190 0.000 2.379 220 V HA -0.257 3.864 4.120 0.002 0.000 0.245 220 V C 2.320 178.435 176.094 0.034 0.000 1.044 220 V CA 1.792 64.101 62.300 0.016 0.000 1.036 220 V CB -1.476 30.045 31.823 -0.503 0.000 0.664 220 V HN 0.235 nan 8.190 nan 0.000 0.453 221 A N 0.064 122.865 122.820 -0.032 0.000 1.948 221 A HA -0.266 4.055 4.320 0.002 0.000 0.220 221 A C 2.387 180.043 177.584 0.120 0.000 1.177 221 A CA 2.057 54.079 52.037 -0.026 0.000 0.636 221 A CB -0.486 18.510 19.000 -0.007 0.000 0.815 221 A HN 0.516 nan 8.150 nan 0.000 0.449 222 R N -2.327 118.285 120.500 0.187 0.000 2.073 222 R HA -0.026 4.315 4.340 0.002 0.000 0.229 222 R C 2.009 178.445 176.300 0.227 0.000 1.120 222 R CA 1.349 57.579 56.100 0.217 0.000 0.967 222 R CB -0.430 30.021 30.300 0.252 0.000 0.862 222 R HN 0.585 nan 8.270 nan 0.000 0.436 223 F N 1.614 121.697 119.950 0.220 0.000 2.102 223 F HA -0.167 4.361 4.527 0.001 0.000 0.298 223 F C 1.942 177.838 175.800 0.159 0.000 1.105 223 F CA 1.446 59.570 58.000 0.207 0.000 1.239 223 F CB -0.184 38.911 39.000 0.158 0.000 0.991 223 F HN -0.119 nan 8.300 nan 0.000 0.474 224 I N -0.335 120.345 120.570 0.182 0.000 2.286 224 I HA -0.279 3.892 4.170 0.002 0.000 0.248 224 I C 2.311 178.512 176.117 0.140 0.000 1.115 224 I CA 0.993 62.437 61.300 0.240 0.000 1.392 224 I CB -0.545 37.543 38.000 0.146 0.000 1.065 224 I HN 0.262 nan 8.210 nan 0.000 0.418 225 L N 0.399 121.599 121.223 -0.038 0.000 2.017 225 L HA -0.237 4.104 4.340 0.002 0.000 0.208 225 L C 2.680 179.342 176.870 -0.347 0.000 1.073 225 L CA 2.030 56.649 54.840 -0.369 0.000 0.745 225 L CB -0.901 40.715 42.059 -0.738 0.000 0.894 225 L HN 0.227 nan 8.230 nan 0.000 0.432 226 H N -0.388 118.519 119.070 -0.272 0.000 2.352 226 H HA -0.078 4.479 4.556 0.002 0.000 0.299 226 H C 2.431 177.524 175.328 -0.390 0.000 1.097 226 H CA 1.420 57.270 56.048 -0.330 0.000 1.311 226 H CB -0.100 29.469 29.762 -0.321 0.000 1.377 226 H HN 0.251 nan 8.280 nan 0.000 0.504 227 R N 0.604 120.837 120.500 -0.444 0.000 2.073 227 R HA -0.079 4.262 4.340 0.002 0.000 0.234 227 R C 2.574 178.676 176.300 -0.331 0.000 1.134 227 R CA 0.700 56.432 56.100 -0.615 0.000 0.952 227 R CB -0.894 28.637 30.300 -1.282 0.000 0.850 227 R HN 0.169 nan 8.270 nan 0.000 0.433 228 V N 0.355 120.234 119.914 -0.058 0.000 2.324 228 V HA -0.336 3.785 4.120 0.002 0.000 0.250 228 V C 2.588 178.768 176.094 0.142 0.000 1.060 228 V CA 1.834 64.223 62.300 0.148 0.000 1.042 228 V CB -0.621 31.332 31.823 0.217 0.000 0.650 228 V HN 0.335 nan 8.190 nan 0.000 0.450 229 C N -0.614 118.680 119.300 -0.011 0.000 2.440 229 C HA -0.123 4.338 4.460 0.002 0.000 0.278 229 C C 2.736 177.717 174.990 -0.016 0.000 1.295 229 C CA 1.019 60.027 59.018 -0.017 0.000 1.738 229 C CB -0.852 26.807 27.740 -0.135 0.000 1.987 229 C HN 0.681 nan 8.230 nan 0.000 0.492 230 E N 1.133 121.277 120.200 -0.094 0.000 2.097 230 E HA -0.268 4.083 4.350 0.002 0.000 0.196 230 E C 1.380 177.908 176.600 -0.120 0.000 1.000 230 E CA 1.729 58.053 56.400 -0.127 0.000 0.804 230 E CB -0.126 29.458 29.700 -0.193 0.000 0.740 230 E HN 0.539 nan 8.360 nan 0.000 0.454 231 D N -0.347 119.967 120.400 -0.143 0.000 2.149 231 D HA -0.166 4.475 4.640 0.002 0.000 0.198 231 D C 1.332 177.446 176.300 -0.310 0.000 0.990 231 D CA 1.014 54.867 54.000 -0.246 0.000 0.839 231 D CB -0.304 40.288 40.800 -0.347 0.000 0.948 231 D HN 0.262 nan 8.370 nan 0.000 0.460 232 F N -0.348 119.531 119.950 -0.119 0.000 2.811 232 F HA 0.246 4.774 4.527 0.002 0.000 0.301 232 F C 1.803 177.520 175.800 -0.138 0.000 1.151 232 F CA 0.360 58.281 58.000 -0.131 0.000 1.412 232 F CB 0.069 38.957 39.000 -0.187 0.000 1.113 232 F HN -0.010 nan 8.300 nan 0.000 0.579 233 G N 1.187 109.989 108.800 0.003 0.000 2.176 233 G HA2 -0.175 3.786 3.960 0.002 0.000 0.252 233 G HA3 -0.175 3.786 3.960 0.002 0.000 0.252 233 G C -0.043 174.833 174.900 -0.040 0.000 1.024 233 G CA 0.298 45.384 45.100 -0.022 0.000 0.755 233 G HN 0.592 nan 8.290 nan 0.000 0.507 234 V N -2.978 116.888 119.914 -0.080 0.000 3.102 234 V HA 0.915 5.036 4.120 0.002 0.000 0.312 234 V C 0.111 176.133 176.094 -0.120 0.000 1.135 234 V CA -1.859 60.359 62.300 -0.137 0.000 1.022 234 V CB 2.317 33.939 31.823 -0.335 0.000 1.056 234 V HN 0.319 nan 8.190 nan 0.000 0.436 235 I N 1.833 122.334 120.570 -0.114 0.000 2.530 235 I HA 0.793 4.964 4.170 0.002 0.000 0.297 235 I C 0.335 176.384 176.117 -0.113 0.000 1.011 235 I CA -0.702 60.536 61.300 -0.104 0.000 1.107 235 I CB 1.982 39.925 38.000 -0.096 0.000 1.285 235 I HN 1.008 nan 8.210 nan 0.000 0.436 236 A N 3.743 126.481 122.820 -0.136 0.000 2.276 236 A HA 0.640 4.961 4.320 0.002 0.000 0.316 236 A C -0.243 177.179 177.584 -0.270 0.000 1.229 236 A CA -0.360 51.552 52.037 -0.207 0.000 0.851 236 A CB 0.994 19.712 19.000 -0.470 0.000 1.165 236 A HN 0.614 nan 8.150 nan 0.000 0.513 237 T N 1.485 115.925 114.554 -0.190 0.000 2.824 237 T HA 0.561 4.911 4.350 0.002 0.000 0.280 237 T C -0.507 174.131 174.700 -0.102 0.000 0.995 237 T CA -0.317 61.669 62.100 -0.190 0.000 1.009 237 T CB -0.019 68.799 68.868 -0.083 0.000 0.955 237 T HN 0.345 nan 8.240 nan 0.000 0.452 238 F N 2.061 122.048 119.950 0.061 0.000 2.639 238 F HA 0.328 4.856 4.527 0.002 0.000 0.300 238 F C 0.970 176.779 175.800 0.016 0.000 1.109 238 F CA -1.464 56.553 58.000 0.029 0.000 1.335 238 F CB -0.648 38.354 39.000 0.004 0.000 1.014 238 F HN 0.573 nan 8.300 nan 0.000 0.537 239 D N 2.454 122.940 120.400 0.143 0.000 2.458 239 D HA 0.013 4.654 4.640 0.002 0.000 0.243 239 D C -1.386 174.966 176.300 0.087 0.000 1.146 239 D CA -1.072 52.984 54.000 0.093 0.000 0.877 239 D CB 1.203 42.031 40.800 0.046 0.000 1.176 239 D HN -0.059 nan 8.370 nan 0.000 0.461 240 P HA -0.048 nan 4.420 nan 0.000 0.229 240 P C -0.189 177.154 177.300 0.070 0.000 1.160 240 P CA 0.830 63.973 63.100 0.071 0.000 0.777 240 P CB 0.272 32.015 31.700 0.072 0.000 0.814 241 K N 0.354 120.794 120.400 0.066 0.000 2.895 241 K HA 0.257 4.578 4.320 0.002 0.000 0.191 241 K C -2.133 174.497 176.600 0.051 0.000 1.117 241 K CA -1.674 54.654 56.287 0.068 0.000 0.988 241 K CB 0.735 33.286 32.500 0.084 0.000 1.181 241 K HN -0.170 nan 8.250 nan 0.000 0.598 242 P HA 0.016 nan 4.420 nan 0.000 0.224 242 P C -0.055 177.225 177.300 -0.033 0.000 1.157 242 P CA 0.482 63.569 63.100 -0.021 0.000 0.799 242 P CB 0.466 32.125 31.700 -0.068 0.000 0.809 243 I N 2.041 122.613 120.570 0.004 0.000 2.410 243 I HA 0.330 4.501 4.170 0.002 0.000 0.286 243 I C -2.495 173.740 176.117 0.196 0.000 1.009 243 I CA -3.367 57.971 61.300 0.062 0.000 1.111 243 I CB 1.349 39.328 38.000 -0.036 0.000 1.262 243 I HN -0.171 nan 8.210 nan 0.000 0.443 244 P HA 0.400 nan 4.420 nan 0.000 0.272 244 P C 0.480 177.942 177.300 0.269 0.000 1.240 244 P CA 0.548 63.766 63.100 0.196 0.000 0.791 244 P CB 1.169 32.962 31.700 0.155 0.000 0.978 245 G N 1.256 110.159 108.800 0.171 0.000 2.481 245 G HA2 -0.242 3.719 3.960 0.002 0.000 0.230 245 G HA3 -0.242 3.719 3.960 0.002 0.000 0.230 245 G C -0.056 174.850 174.900 0.010 0.000 1.210 245 G CA -0.012 45.151 45.100 0.105 0.000 0.936 245 G HN 0.686 nan 8.290 nan 0.000 0.583 246 N N 1.493 120.080 118.700 -0.189 0.000 3.303 246 N HA 0.426 5.167 4.740 0.002 0.000 0.304 246 N C -1.256 173.754 175.510 -0.833 0.000 1.302 246 N CA -0.060 52.757 53.050 -0.389 0.000 1.213 246 N CB -0.654 37.577 38.487 -0.427 0.000 1.481 246 N HN 0.460 nan 8.380 nan 0.000 0.546 247 W N 0.090 121.198 121.300 -0.319 0.000 3.274 247 W HA 0.379 5.040 4.660 0.001 0.000 0.327 247 W C 0.012 176.311 176.519 -0.367 0.000 1.172 247 W CA -0.943 56.292 57.345 -0.184 0.000 1.217 247 W CB 0.861 30.362 29.460 0.069 0.000 1.376 247 W HN -0.075 nan 8.180 nan 0.000 0.507 248 N N 0.912 119.635 118.700 0.039 0.000 2.479 248 N HA 0.255 4.996 4.740 0.002 0.000 0.257 248 N C 0.459 176.006 175.510 0.062 0.000 1.232 248 N CA 0.310 53.365 53.050 0.010 0.000 0.920 248 N CB 0.898 39.455 38.487 0.117 0.000 1.105 248 N HN 0.651 nan 8.380 nan 0.000 0.444 249 G N 0.033 108.875 108.800 0.069 0.000 2.563 249 G HA2 0.521 4.482 3.960 0.002 0.000 0.283 249 G HA3 0.521 4.482 3.960 0.002 0.000 0.283 249 G C -1.057 173.883 174.900 0.067 0.000 1.309 249 G CA -0.389 44.759 45.100 0.079 0.000 1.022 249 G HN 0.622 nan 8.290 nan 0.000 0.501 250 A N -0.813 122.039 122.820 0.053 0.000 2.335 250 A HA 0.803 5.124 4.320 0.002 0.000 0.304 250 A C 0.253 177.836 177.584 -0.003 0.000 1.118 250 A CA 0.120 52.167 52.037 0.017 0.000 0.757 250 A CB 1.338 20.360 19.000 0.036 0.000 1.188 250 A HN 1.372 nan 8.150 nan 0.000 0.460 251 G N -0.803 107.957 108.800 -0.067 0.000 2.820 251 G HA2 0.493 4.454 3.960 0.002 0.000 0.291 251 G HA3 0.493 4.454 3.960 0.002 0.000 0.291 251 G C -0.661 174.099 174.900 -0.233 0.000 1.323 251 G CA -0.293 44.752 45.100 -0.091 0.000 1.055 251 G HN 1.184 nan 8.290 nan 0.000 0.520 252 C N 1.185 120.357 119.300 -0.213 0.000 3.414 252 C HA 0.452 4.913 4.460 0.002 0.000 0.208 252 C C 0.232 175.116 174.990 -0.176 0.000 1.422 252 C CA -0.789 58.058 59.018 -0.285 0.000 1.437 252 C CB -2.275 25.272 27.740 -0.322 0.000 1.850 252 C HN 0.735 nan 8.230 nan 0.000 0.481 253 H N 1.710 120.710 119.070 -0.117 0.000 3.125 253 H HA 0.064 4.621 4.556 0.001 0.000 0.310 253 H C 0.573 175.858 175.328 -0.071 0.000 0.980 253 H CA 0.580 56.590 56.048 -0.064 0.000 1.422 253 H CB 0.574 30.333 29.762 -0.005 0.000 1.432 253 H HN 0.425 nan 8.280 nan 0.000 0.577 254 T N 5.251 119.845 114.554 0.066 0.000 2.770 254 T HA 0.123 4.474 4.350 0.002 0.000 0.297 254 T C 0.265 175.034 174.700 0.116 0.000 0.997 254 T CA -0.964 61.163 62.100 0.046 0.000 0.949 254 T CB 0.226 69.082 68.868 -0.020 0.000 0.941 254 T HN 0.564 nan 8.240 nan 0.000 0.457 255 N N 2.656 121.417 118.700 0.102 0.000 2.518 255 N HA 0.489 5.230 4.740 0.002 0.000 0.283 255 N C -1.137 174.423 175.510 0.083 0.000 1.119 255 N CA -0.286 52.808 53.050 0.073 0.000 0.983 255 N CB 1.424 39.872 38.487 -0.065 0.000 1.139 255 N HN 0.446 nan 8.380 nan 0.000 0.465 256 F N 1.084 120.862 119.950 -0.287 0.000 2.581 256 F HA 0.432 4.960 4.527 0.002 0.000 0.311 256 F C -1.024 174.554 175.800 -0.370 0.000 1.113 256 F CA -0.905 56.844 58.000 -0.419 0.000 0.935 256 F CB 1.238 39.938 39.000 -0.499 0.000 1.232 256 F HN 0.461 nan 8.300 nan 0.000 0.445 257 S N 2.606 117.861 115.700 -0.743 0.000 2.556 257 S HA 0.824 5.295 4.470 0.002 0.000 0.271 257 S C -0.823 173.302 174.600 -0.793 0.000 1.135 257 S CA -0.304 57.445 58.200 -0.753 0.000 0.858 257 S CB 1.631 64.654 63.200 -0.294 0.000 1.114 257 S HN 0.958 nan 8.310 nan 0.000 0.468 258 T N -0.980 113.189 114.554 -0.641 0.000 2.937 258 T HA 0.503 4.854 4.350 0.002 0.000 0.283 258 T C 1.018 175.464 174.700 -0.423 0.000 1.012 258 T CA -0.878 60.957 62.100 -0.442 0.000 0.997 258 T CB 1.370 70.055 68.868 -0.304 0.000 1.136 258 T HN 0.760 nan 8.240 nan 0.000 0.551 259 K N 0.204 120.397 120.400 -0.344 0.000 2.044 259 K HA -0.182 4.139 4.320 0.002 0.000 0.210 259 K C 2.431 178.870 176.600 -0.269 0.000 1.049 259 K CA 1.655 57.758 56.287 -0.306 0.000 0.927 259 K CB -0.926 31.483 32.500 -0.151 0.000 0.713 259 K HN 0.704 nan 8.250 nan 0.000 0.443 260 A N 1.133 123.774 122.820 -0.298 0.000 1.883 260 A HA -0.221 4.100 4.320 0.002 0.000 0.217 260 A C 2.144 179.612 177.584 -0.194 0.000 1.186 260 A CA 2.165 53.974 52.037 -0.381 0.000 0.624 260 A CB -0.576 17.931 19.000 -0.821 0.000 0.822 260 A HN 0.398 nan 8.150 nan 0.000 0.444 261 M N -1.149 118.350 119.600 -0.169 0.000 2.279 261 M HA -0.135 4.346 4.480 0.002 0.000 0.264 261 M C 2.141 178.403 176.300 -0.063 0.000 1.062 261 M CA 1.296 56.569 55.300 -0.045 0.000 1.099 261 M CB -0.247 32.301 32.600 -0.087 0.000 1.394 261 M HN 0.339 nan 8.290 nan 0.000 0.426 262 R N -0.104 120.307 120.500 -0.149 0.000 2.200 262 R HA 0.089 4.430 4.340 0.002 0.000 0.208 262 R C 0.479 176.731 176.300 -0.080 0.000 1.033 262 R CA 0.318 56.337 56.100 -0.135 0.000 1.000 262 R CB 0.024 30.157 30.300 -0.279 0.000 0.906 262 R HN 0.478 nan 8.270 nan 0.000 0.462 263 E N 1.067 121.224 120.200 -0.071 0.000 2.376 263 E HA 0.018 4.369 4.350 0.002 0.000 0.254 263 E C -0.171 176.432 176.600 0.005 0.000 1.213 263 E CA -0.448 55.933 56.400 -0.032 0.000 0.945 263 E CB 0.528 30.208 29.700 -0.033 0.000 1.057 263 E HN -0.043 nan 8.360 nan 0.000 0.479 264 E N 1.159 121.365 120.200 0.010 0.000 2.452 264 E HA -0.084 4.267 4.350 0.002 0.000 0.261 264 E C -0.276 176.343 176.600 0.032 0.000 0.987 264 E CA 0.397 56.806 56.400 0.016 0.000 0.926 264 E CB 0.145 29.851 29.700 0.011 0.000 0.934 264 E HN 0.531 nan 8.360 nan 0.000 0.452 265 N N 0.835 119.546 118.700 0.019 0.000 2.708 265 N HA -0.232 4.509 4.740 0.002 0.000 0.251 265 N C 1.011 176.545 175.510 0.040 0.000 1.123 265 N CA 0.456 53.513 53.050 0.011 0.000 0.739 265 N CB -0.785 37.700 38.487 -0.003 0.000 1.113 265 N HN 0.671 nan 8.380 nan 0.000 0.561 266 G N -0.021 108.827 108.800 0.079 0.000 2.535 266 G HA2 -0.181 3.780 3.960 0.002 0.000 0.218 266 G HA3 -0.181 3.780 3.960 0.002 0.000 0.218 266 G C 1.325 176.287 174.900 0.103 0.000 1.122 266 G CA 0.635 45.833 45.100 0.164 0.000 0.769 266 G HN 0.327 nan 8.290 nan 0.000 0.549 267 L N 0.792 122.026 121.223 0.019 0.000 2.187 267 L HA -0.016 4.325 4.340 0.002 0.000 0.213 267 L C 2.629 179.463 176.870 -0.060 0.000 1.100 267 L CA 2.147 56.978 54.840 -0.013 0.000 0.765 267 L CB -0.359 41.681 42.059 -0.033 0.000 0.904 267 L HN 0.282 nan 8.230 nan 0.000 0.437 268 K N -1.338 118.976 120.400 -0.142 0.000 2.044 268 K HA -0.262 4.059 4.320 0.002 0.000 0.210 268 K C 2.032 178.454 176.600 -0.295 0.000 1.049 268 K CA 2.282 58.396 56.287 -0.289 0.000 0.927 268 K CB -0.392 31.814 32.500 -0.490 0.000 0.713 268 K HN 0.406 nan 8.250 nan 0.000 0.443 269 Y N 0.652 120.936 120.300 -0.025 0.000 2.395 269 Y HA -0.014 4.537 4.550 0.001 0.000 0.293 269 Y C 2.059 177.955 175.900 -0.007 0.000 1.123 269 Y CA 0.585 58.674 58.100 -0.018 0.000 1.227 269 Y CB -0.150 38.294 38.460 -0.027 0.000 1.012 269 Y HN 0.016 nan 8.280 nan 0.000 0.552 270 I N 0.233 120.883 120.570 0.133 0.000 2.127 270 I HA -0.320 3.851 4.170 0.002 0.000 0.241 270 I C 2.127 178.203 176.117 -0.068 0.000 1.075 270 I CA 1.731 63.085 61.300 0.090 0.000 1.334 270 I CB -0.325 37.736 38.000 0.101 0.000 1.040 270 I HN 0.233 nan 8.210 nan 0.000 0.405 271 E N 0.432 120.593 120.200 -0.066 0.000 2.110 271 E HA -0.234 4.117 4.350 0.002 0.000 0.193 271 E C 2.094 178.646 176.600 -0.079 0.000 0.988 271 E CA 1.112 57.456 56.400 -0.094 0.000 0.804 271 E CB -0.035 29.615 29.700 -0.083 0.000 0.745 271 E HN 0.484 nan 8.360 nan 0.000 0.458 272 E N 0.378 120.551 120.200 -0.045 0.000 2.077 272 E HA -0.209 4.141 4.350 0.002 0.000 0.193 272 E C 2.071 178.676 176.600 0.007 0.000 0.989 272 E CA 0.917 57.311 56.400 -0.011 0.000 0.800 272 E CB -0.109 29.614 29.700 0.039 0.000 0.746 272 E HN 0.241 nan 8.360 nan 0.000 0.452 273 A N 1.189 124.025 122.820 0.026 0.000 1.902 273 A HA -0.160 4.161 4.320 0.002 0.000 0.217 273 A C 2.158 179.701 177.584 -0.068 0.000 1.181 273 A CA 1.033 53.111 52.037 0.068 0.000 0.623 273 A CB -0.546 18.607 19.000 0.255 0.000 0.818 273 A HN 0.144 nan 8.150 nan 0.000 0.443 274 I N -0.500 119.922 120.570 -0.247 0.000 2.361 274 I HA -0.230 3.941 4.170 0.002 0.000 0.251 274 I C 2.484 178.557 176.117 -0.073 0.000 1.133 274 I CA 1.742 62.922 61.300 -0.201 0.000 1.413 274 I CB -0.241 37.615 38.000 -0.240 0.000 1.073 274 I HN 0.510 nan 8.210 nan 0.000 0.424 275 E N 1.740 121.890 120.200 -0.082 0.000 2.072 275 E HA -0.203 4.148 4.350 0.002 0.000 0.190 275 E C 2.035 178.556 176.600 -0.132 0.000 0.982 275 E CA 1.447 57.789 56.400 -0.096 0.000 0.803 275 E CB -0.001 29.659 29.700 -0.066 0.000 0.755 275 E HN 0.277 nan 8.360 nan 0.000 0.453 276 K N -0.009 120.343 120.400 -0.080 0.000 2.147 276 K HA -0.077 4.244 4.320 0.002 0.000 0.205 276 K C 2.147 178.667 176.600 -0.132 0.000 1.049 276 K CA 1.302 57.547 56.287 -0.070 0.000 0.936 276 K CB -0.143 32.362 32.500 0.008 0.000 0.722 276 K HN 0.194 nan 8.250 nan 0.000 0.446 277 L N 0.904 122.035 121.223 -0.152 0.000 2.093 277 L HA -0.166 4.175 4.340 0.002 0.000 0.208 277 L C 2.535 179.025 176.870 -0.633 0.000 1.085 277 L CA 1.230 55.928 54.840 -0.237 0.000 0.755 277 L CB -0.542 41.528 42.059 0.018 0.000 0.904 277 L HN 0.266 nan 8.230 nan 0.000 0.435 278 S N -0.261 114.845 115.700 -0.990 0.000 2.440 278 S HA -0.205 4.266 4.470 0.002 0.000 0.238 278 S C 1.711 175.882 174.600 -0.714 0.000 1.010 278 S CA 1.020 58.266 58.200 -1.590 0.000 0.972 278 S CB -0.293 62.368 63.200 -0.899 0.000 0.774 278 S HN 0.425 nan 8.310 nan 0.000 0.501 279 K N 0.151 120.315 120.400 -0.393 0.000 2.374 279 K HA 0.289 4.610 4.320 0.002 0.000 0.196 279 K C 1.050 177.579 176.600 -0.120 0.000 1.023 279 K CA 0.028 56.194 56.287 -0.202 0.000 1.103 279 K CB 0.238 32.655 32.500 -0.139 0.000 0.848 279 K HN 0.200 nan 8.250 nan 0.000 0.528 280 R N -0.312 120.113 120.500 -0.126 0.000 2.661 280 R HA 0.071 4.411 4.340 0.002 0.000 0.429 280 R C 0.603 176.968 176.300 0.109 0.000 1.044 280 R CA -0.011 56.099 56.100 0.015 0.000 1.065 280 R CB 0.093 30.412 30.300 0.031 0.000 1.377 280 R HN 0.149 nan 8.270 nan 0.000 0.600 281 H N 0.564 119.621 119.070 -0.022 0.000 2.321 281 H HA -0.072 4.485 4.556 0.002 0.000 0.300 281 H C 1.638 177.032 175.328 0.110 0.000 1.087 281 H CA 1.915 58.007 56.048 0.074 0.000 1.319 281 H CB 0.597 30.432 29.762 0.121 0.000 1.379 281 H HN 0.135 nan 8.280 nan 0.000 0.501 282 Q N -0.772 119.076 119.800 0.080 0.000 2.119 282 Q HA -0.184 4.157 4.340 0.002 0.000 0.201 282 Q C 2.102 178.099 176.000 -0.006 0.000 0.972 282 Q CA 1.461 57.263 55.803 -0.002 0.000 0.847 282 Q CB -0.486 28.296 28.738 0.074 0.000 0.903 282 Q HN 0.626 nan 8.270 nan 0.000 0.433 283 Y N 1.041 121.325 120.300 -0.026 0.000 2.145 283 Y HA -0.237 4.314 4.550 0.001 0.000 0.286 283 Y C 2.243 178.052 175.900 -0.151 0.000 1.145 283 Y CA 1.751 59.828 58.100 -0.038 0.000 1.148 283 Y CB -0.276 38.203 38.460 0.032 0.000 0.981 283 Y HN 0.236 nan 8.280 nan 0.000 0.507 284 H N -0.643 118.283 119.070 -0.241 0.000 2.293 284 H HA -0.183 4.374 4.556 0.002 0.000 0.300 284 H C 2.288 177.058 175.328 -0.931 0.000 1.082 284 H CA 1.601 57.221 56.048 -0.713 0.000 1.308 284 H CB -0.085 29.270 29.762 -0.678 0.000 1.375 284 H HN 0.295 nan 8.280 nan 0.000 0.495 285 I N 1.307 121.594 120.570 -0.472 0.000 2.145 285 I HA -0.316 3.855 4.170 0.002 0.000 0.244 285 I C 2.456 178.470 176.117 -0.172 0.000 1.075 285 I CA 1.366 62.502 61.300 -0.273 0.000 1.332 285 I CB -0.891 36.960 38.000 -0.248 0.000 1.033 285 I HN 0.262 nan 8.210 nan 0.000 0.410 286 R N 0.308 120.679 120.500 -0.214 0.000 2.120 286 R HA -0.093 4.248 4.340 0.002 0.000 0.234 286 R C 2.074 178.262 176.300 -0.186 0.000 1.123 286 R CA 1.421 57.418 56.100 -0.172 0.000 0.975 286 R CB -0.273 29.913 30.300 -0.190 0.000 0.866 286 R HN 0.388 nan 8.270 nan 0.000 0.446 287 A N -0.506 122.130 122.820 -0.307 0.000 2.218 287 A HA -0.026 4.295 4.320 0.002 0.000 0.209 287 A C 0.813 178.460 177.584 0.104 0.000 1.168 287 A CA 0.495 52.408 52.037 -0.205 0.000 0.804 287 A CB 0.084 18.837 19.000 -0.412 0.000 0.834 287 A HN 0.221 nan 8.150 nan 0.000 0.482 288 Y N 0.266 120.518 120.300 -0.079 0.000 2.458 288 Y HA 0.239 4.790 4.550 0.002 0.000 0.256 288 Y C -0.085 175.802 175.900 -0.022 0.000 1.159 288 Y CA -0.785 57.293 58.100 -0.037 0.000 1.261 288 Y CB 0.005 38.465 38.460 0.001 0.000 1.119 288 Y HN 0.650 nan 8.280 nan 0.000 0.524 289 D N -3.281 117.193 120.400 0.124 0.000 2.583 289 D HA 0.317 4.958 4.640 0.002 0.000 0.248 289 D C -2.718 173.622 176.300 0.068 0.000 1.209 289 D CA -2.038 52.010 54.000 0.080 0.000 0.848 289 D CB 1.774 42.620 40.800 0.077 0.000 1.431 289 D HN -0.324 nan 8.370 nan 0.000 0.436 290 P HA 0.047 nan 4.420 nan 0.000 0.233 290 P C 0.166 177.502 177.300 0.061 0.000 1.167 290 P CA 0.710 63.858 63.100 0.080 0.000 0.770 290 P CB 0.190 31.953 31.700 0.105 0.000 0.837 291 K N -0.615 119.817 120.400 0.054 0.000 2.576 291 K HA 0.359 4.680 4.320 0.002 0.000 0.209 291 K C 0.818 177.438 176.600 0.033 0.000 1.049 291 K CA 0.248 56.562 56.287 0.044 0.000 1.140 291 K CB -0.268 32.260 32.500 0.047 0.000 0.871 291 K HN 0.023 nan 8.250 nan 0.000 0.479 292 G N 0.729 109.543 108.800 0.024 0.000 2.179 292 G HA2 -0.299 3.662 3.960 0.002 0.000 0.257 292 G HA3 -0.299 3.662 3.960 0.002 0.000 0.257 292 G C 0.694 175.596 174.900 0.003 0.000 1.010 292 G CA 0.434 45.535 45.100 0.001 0.000 0.736 292 G HN 0.582 nan 8.290 nan 0.000 0.513 293 G N -1.622 107.193 108.800 0.025 0.000 2.284 293 G HA2 -0.187 3.774 3.960 0.002 0.000 0.201 293 G HA3 -0.187 3.774 3.960 0.002 0.000 0.201 293 G C 1.206 176.135 174.900 0.048 0.000 0.998 293 G CA 0.542 45.662 45.100 0.034 0.000 0.651 293 G HN 1.062 nan 8.290 nan 0.000 0.489 294 L N 0.762 122.012 121.223 0.045 0.000 2.201 294 L HA 0.071 4.412 4.340 0.002 0.000 0.212 294 L C 2.396 179.301 176.870 0.058 0.000 1.105 294 L CA 1.484 56.354 54.840 0.050 0.000 0.775 294 L CB -0.350 41.736 42.059 0.045 0.000 0.913 294 L HN 0.123 nan 8.230 nan 0.000 0.440 295 D N 0.015 120.451 120.400 0.061 0.000 2.097 295 D HA -0.157 4.484 4.640 0.002 0.000 0.197 295 D C 1.889 178.234 176.300 0.075 0.000 0.984 295 D CA 0.995 55.035 54.000 0.066 0.000 0.826 295 D CB -0.227 40.614 40.800 0.067 0.000 0.973 295 D HN 0.180 nan 8.370 nan 0.000 0.460 296 N N 0.796 119.544 118.700 0.081 0.000 2.364 296 N HA -0.085 4.656 4.740 0.002 0.000 0.183 296 N C 1.566 177.134 175.510 0.097 0.000 1.022 296 N CA 0.697 53.803 53.050 0.094 0.000 0.883 296 N CB -0.088 38.464 38.487 0.108 0.000 0.965 296 N HN 0.079 nan 8.380 nan 0.000 0.438 297 A N 0.787 123.659 122.820 0.087 0.000 2.076 297 A HA -0.105 4.215 4.320 0.002 0.000 0.220 297 A C 2.140 179.783 177.584 0.097 0.000 1.160 297 A CA 1.014 53.105 52.037 0.090 0.000 0.653 297 A CB -0.231 18.816 19.000 0.078 0.000 0.801 297 A HN 0.285 nan 8.150 nan 0.000 0.455 298 R N -1.545 119.012 120.500 0.094 0.000 2.240 298 R HA 0.085 4.426 4.340 0.002 0.000 0.203 298 R C 2.255 178.625 176.300 0.117 0.000 1.011 298 R CA 1.033 57.193 56.100 0.100 0.000 1.007 298 R CB -0.040 30.312 30.300 0.087 0.000 0.911 298 R HN 0.586 nan 8.270 nan 0.000 0.468 299 R N 0.519 121.089 120.500 0.118 0.000 2.142 299 R HA 0.156 4.497 4.340 0.002 0.000 0.204 299 R C 0.414 176.803 176.300 0.149 0.000 1.059 299 R CA 0.199 56.379 56.100 0.132 0.000 1.055 299 R CB 0.368 30.737 30.300 0.115 0.000 0.976 299 R HN 0.049 nan 8.270 nan 0.000 0.483 300 L N 3.112 124.415 121.223 0.134 0.000 2.391 300 L HA 0.129 4.470 4.340 0.002 0.000 0.249 300 L C 0.766 177.708 176.870 0.120 0.000 1.308 300 L CA -0.141 54.775 54.840 0.126 0.000 1.209 300 L CB 0.893 43.031 42.059 0.132 0.000 1.401 300 L HN 0.414 nan 8.230 nan 0.000 0.416 301 T N -4.017 110.622 114.554 0.143 0.000 3.037 301 T HA 0.145 4.496 4.350 0.002 0.000 0.251 301 T C 1.465 176.182 174.700 0.028 0.000 1.079 301 T CA 0.515 62.718 62.100 0.172 0.000 1.067 301 T CB 0.643 69.710 68.868 0.331 0.000 0.948 301 T HN 0.599 nan 8.240 nan 0.000 0.496 302 G N 0.729 109.492 108.800 -0.061 0.000 2.175 302 G HA2 -0.159 3.802 3.960 0.002 0.000 0.244 302 G HA3 -0.159 3.802 3.960 0.002 0.000 0.244 302 G C -0.100 174.493 174.900 -0.512 0.000 0.982 302 G CA -0.003 44.923 45.100 -0.290 0.000 0.641 302 G HN 0.562 nan 8.290 nan 0.000 0.527 303 F N -1.593 118.348 119.950 -0.015 0.000 2.613 303 F HA 0.688 5.216 4.527 0.001 0.000 0.342 303 F C 1.418 177.201 175.800 -0.027 0.000 1.066 303 F CA -0.376 57.554 58.000 -0.117 0.000 1.002 303 F CB 0.897 39.757 39.000 -0.234 0.000 1.319 303 F HN 0.202 nan 8.300 nan 0.000 0.495 304 H N -0.473 118.726 119.070 0.215 0.000 2.770 304 H HA -0.167 4.389 4.556 0.001 0.000 0.309 304 H C -0.257 175.123 175.328 0.086 0.000 1.206 304 H CA 0.677 56.798 56.048 0.123 0.000 1.147 304 H CB -1.635 28.206 29.762 0.132 0.000 1.422 304 H HN 0.652 nan 8.280 nan 0.000 0.420 305 E N -2.071 118.191 120.200 0.104 0.000 2.513 305 E HA -0.218 4.133 4.350 0.002 0.000 0.257 305 E C 0.165 176.800 176.600 0.059 0.000 1.098 305 E CA 0.838 57.269 56.400 0.052 0.000 0.752 305 E CB -1.584 28.146 29.700 0.050 0.000 1.324 305 E HN 0.708 nan 8.360 nan 0.000 0.403 306 T N -2.453 112.136 114.554 0.059 0.000 2.942 306 T HA 0.623 4.974 4.350 0.002 0.000 0.289 306 T C 0.309 174.998 174.700 -0.019 0.000 1.044 306 T CA -0.282 61.847 62.100 0.049 0.000 1.023 306 T CB 2.089 71.020 68.868 0.105 0.000 1.123 306 T HN 0.213 nan 8.240 nan 0.000 0.512 307 S N 1.585 117.277 115.700 -0.013 0.000 2.632 307 S HA 0.355 4.826 4.470 0.002 0.000 0.271 307 S C 0.128 174.724 174.600 -0.008 0.000 1.260 307 S CA -1.026 57.148 58.200 -0.043 0.000 1.010 307 S CB 0.431 63.609 63.200 -0.038 0.000 0.965 307 S HN 0.851 nan 8.310 nan 0.000 0.534 308 N N 0.486 119.164 118.700 -0.037 0.000 2.513 308 N HA 0.050 4.791 4.740 0.002 0.000 0.268 308 N C 0.931 176.493 175.510 0.085 0.000 1.180 308 N CA -0.150 52.903 53.050 0.006 0.000 0.948 308 N CB 0.566 39.033 38.487 -0.033 0.000 1.083 308 N HN 0.813 nan 8.380 nan 0.000 0.455 309 I N 3.468 124.115 120.570 0.129 0.000 2.530 309 I HA -0.272 3.899 4.170 0.002 0.000 0.257 309 I C 1.095 177.396 176.117 0.307 0.000 1.179 309 I CA 1.081 62.506 61.300 0.208 0.000 1.440 309 I CB 0.060 38.150 38.000 0.148 0.000 1.087 309 I HN 0.517 nan 8.210 nan 0.000 0.440 310 N N 0.519 119.325 118.700 0.176 0.000 2.424 310 N HA 0.038 4.779 4.740 0.002 0.000 0.178 310 N C -0.341 175.191 175.510 0.037 0.000 1.060 310 N CA 0.595 53.731 53.050 0.144 0.000 0.901 310 N CB 0.088 38.623 38.487 0.081 0.000 0.979 310 N HN 0.422 nan 8.380 nan 0.000 0.451 311 D N -0.095 120.268 120.400 -0.062 0.000 2.481 311 D HA 0.163 4.804 4.640 0.002 0.000 0.244 311 D C -1.034 175.059 176.300 -0.346 0.000 1.057 311 D CA -0.491 53.409 54.000 -0.167 0.000 0.848 311 D CB 2.034 42.782 40.800 -0.088 0.000 1.388 311 D HN -0.104 nan 8.370 nan 0.000 0.475 312 F N 1.981 121.637 119.950 -0.490 0.000 2.408 312 F HA 0.340 4.869 4.527 0.002 0.000 0.344 312 F C -0.046 175.654 175.800 -0.166 0.000 1.112 312 F CA -0.124 57.663 58.000 -0.355 0.000 1.096 312 F CB 0.991 39.823 39.000 -0.280 0.000 1.129 312 F HN 0.279 nan 8.300 nan 0.000 0.486 313 S N 4.202 119.518 115.700 -0.639 0.000 2.570 313 S HA 0.936 5.407 4.470 0.002 0.000 0.270 313 S C -1.334 172.948 174.600 -0.529 0.000 1.149 313 S CA -0.634 57.336 58.200 -0.383 0.000 0.837 313 S CB 1.435 64.509 63.200 -0.211 0.000 1.124 313 S HN 1.188 nan 8.310 nan 0.000 0.465 314 A N 0.242 122.903 122.820 -0.265 0.000 2.515 314 A HA 1.030 5.351 4.320 0.002 0.000 0.298 314 A C -0.101 177.417 177.584 -0.110 0.000 1.059 314 A CA -0.377 51.540 52.037 -0.201 0.000 0.698 314 A CB 1.390 20.315 19.000 -0.124 0.000 1.289 314 A HN 2.145 nan 8.150 nan 0.000 0.404 315 G N -0.473 108.273 108.800 -0.090 0.000 2.667 315 G HA2 0.562 4.523 3.960 0.002 0.000 0.294 315 G HA3 0.562 4.523 3.960 0.002 0.000 0.294 315 G C -1.240 173.628 174.900 -0.052 0.000 1.467 315 G CA -0.476 44.585 45.100 -0.065 0.000 0.852 315 G HN 1.150 nan 8.290 nan 0.000 0.521 316 V N 1.575 121.463 119.914 -0.043 0.000 2.540 316 V HA 0.339 4.460 4.120 0.002 0.000 0.297 316 V C 1.563 177.636 176.094 -0.035 0.000 1.024 316 V CA 1.629 63.906 62.300 -0.037 0.000 1.105 316 V CB 0.411 32.213 31.823 -0.036 0.000 0.938 316 V HN 2.501 nan 8.190 nan 0.000 0.482 317 A N 4.465 127.267 122.820 -0.030 0.000 2.979 317 A HA -0.204 4.117 4.320 0.002 0.000 0.260 317 A C 0.782 178.345 177.584 -0.035 0.000 1.282 317 A CA 1.115 53.136 52.037 -0.025 0.000 0.971 317 A CB -1.984 17.003 19.000 -0.022 0.000 1.124 317 A HN 0.853 nan 8.150 nan 0.000 0.826 318 N N 0.053 118.726 118.700 -0.046 0.000 2.558 318 N HA 0.336 5.077 4.740 0.002 0.000 0.233 318 N C 0.853 176.320 175.510 -0.072 0.000 1.038 318 N CA -0.432 52.582 53.050 -0.060 0.000 0.934 318 N CB 0.250 38.695 38.487 -0.070 0.000 1.175 318 N HN 0.487 nan 8.380 nan 0.000 0.512 319 R N 0.909 121.369 120.500 -0.066 0.000 2.339 319 R HA 0.074 4.415 4.340 0.002 0.000 0.199 319 R C 0.709 176.964 176.300 -0.076 0.000 1.018 319 R CA 0.436 56.492 56.100 -0.073 0.000 1.036 319 R CB 0.285 30.552 30.300 -0.055 0.000 0.899 319 R HN 0.328 nan 8.270 nan 0.000 0.473 320 S N -0.212 115.437 115.700 -0.085 0.000 2.524 320 S HA 0.232 4.703 4.470 0.002 0.000 0.215 320 S C 0.341 174.872 174.600 -0.114 0.000 0.986 320 S CA -0.278 57.863 58.200 -0.097 0.000 0.911 320 S CB 0.753 63.888 63.200 -0.107 0.000 0.805 320 S HN 0.352 nan 8.310 nan 0.000 0.501 321 A N 0.740 123.487 122.820 -0.123 0.000 2.286 321 A HA 0.614 4.935 4.320 0.002 0.000 0.286 321 A C 1.289 178.770 177.584 -0.172 0.000 1.097 321 A CA -0.393 51.547 52.037 -0.163 0.000 0.821 321 A CB 0.372 19.273 19.000 -0.165 0.000 1.076 321 A HN 0.232 nan 8.150 nan 0.000 0.490 322 S N 0.053 115.597 115.700 -0.260 0.000 2.353 322 S HA -0.075 4.396 4.470 0.002 0.000 0.222 322 S C 0.714 175.210 174.600 -0.174 0.000 1.035 322 S CA 1.113 59.171 58.200 -0.236 0.000 1.025 322 S CB -0.337 62.570 63.200 -0.488 0.000 0.902 322 S HN 0.573 nan 8.310 nan 0.000 0.440 323 I N 1.091 121.505 120.570 -0.259 0.000 2.493 323 I HA 0.461 4.632 4.170 0.002 0.000 0.298 323 I C 0.123 176.205 176.117 -0.059 0.000 0.998 323 I CA -0.926 60.335 61.300 -0.065 0.000 1.137 323 I CB 1.443 39.425 38.000 -0.029 0.000 1.310 323 I HN 0.130 nan 8.210 nan 0.000 0.445 324 R N 6.172 126.683 120.500 0.019 0.000 2.534 324 R HA 0.663 5.004 4.340 0.002 0.000 0.301 324 R C -1.434 174.902 176.300 0.061 0.000 0.961 324 R CA -0.513 55.589 56.100 0.004 0.000 0.871 324 R CB 1.320 31.604 30.300 -0.026 0.000 1.170 324 R HN 0.580 nan 8.270 nan 0.000 0.446 325 I N 6.805 127.386 120.570 0.019 0.000 2.301 325 I HA 0.291 4.462 4.170 0.002 0.000 0.292 325 I C -1.970 174.127 176.117 -0.033 0.000 1.046 325 I CA -2.515 58.789 61.300 0.007 0.000 1.282 325 I CB 1.552 39.543 38.000 -0.015 0.000 1.409 325 I HN 0.454 nan 8.210 nan 0.000 0.484 326 P HA 0.070 nan 4.420 nan 0.000 0.269 326 P C 0.587 177.848 177.300 -0.065 0.000 1.215 326 P CA -0.276 62.789 63.100 -0.057 0.000 0.780 326 P CB 0.706 32.354 31.700 -0.088 0.000 0.898 327 R N 1.326 121.807 120.500 -0.031 0.000 2.096 327 R HA -0.161 4.180 4.340 0.002 0.000 0.240 327 R C 1.658 177.938 176.300 -0.034 0.000 1.139 327 R CA 2.338 58.422 56.100 -0.027 0.000 0.952 327 R CB -0.984 29.310 30.300 -0.010 0.000 0.854 327 R HN 0.428 nan 8.270 nan 0.000 0.436 328 T N 0.343 114.879 114.554 -0.029 0.000 2.680 328 T HA -0.172 4.179 4.350 0.002 0.000 0.268 328 T C 1.746 176.411 174.700 -0.059 0.000 1.033 328 T CA 1.763 63.846 62.100 -0.028 0.000 1.152 328 T CB -0.185 68.679 68.868 -0.006 0.000 0.859 328 T HN 0.086 nan 8.240 nan 0.000 0.452 329 V N 0.881 120.724 119.914 -0.118 0.000 2.379 329 V HA -0.023 4.098 4.120 0.002 0.000 0.245 329 V C 2.846 178.890 176.094 -0.083 0.000 1.044 329 V CA 1.795 64.009 62.300 -0.143 0.000 1.036 329 V CB -1.312 30.348 31.823 -0.273 0.000 0.664 329 V HN 0.585 nan 8.190 nan 0.000 0.453 330 G N -0.688 108.071 108.800 -0.070 0.000 2.446 330 G HA2 -0.261 3.700 3.960 0.002 0.000 0.217 330 G HA3 -0.261 3.700 3.960 0.002 0.000 0.217 330 G C 1.492 176.370 174.900 -0.037 0.000 1.168 330 G CA 0.671 45.742 45.100 -0.048 0.000 0.771 330 G HN 0.454 nan 8.290 nan 0.000 0.551 331 Q N 0.354 120.135 119.800 -0.032 0.000 2.084 331 Q HA -0.087 4.254 4.340 0.002 0.000 0.202 331 Q C 2.309 178.297 176.000 -0.019 0.000 0.978 331 Q CA 1.362 57.152 55.803 -0.022 0.000 0.844 331 Q CB -0.252 28.477 28.738 -0.015 0.000 0.898 331 Q HN 0.641 nan 8.270 nan 0.000 0.426 332 E N 0.415 120.602 120.200 -0.021 0.000 2.481 332 E HA -0.019 4.332 4.350 0.002 0.000 0.195 332 E C -0.163 176.427 176.600 -0.017 0.000 1.047 332 E CA -0.121 56.270 56.400 -0.014 0.000 0.867 332 E CB 0.141 29.836 29.700 -0.008 0.000 0.858 332 E HN 0.196 nan 8.360 nan 0.000 0.513 333 K N 0.751 121.136 120.400 -0.025 0.000 3.069 333 K HA -0.255 4.066 4.320 0.002 0.000 0.267 333 K C -0.551 176.039 176.600 -0.017 0.000 1.082 333 K CA 1.153 57.425 56.287 -0.025 0.000 0.782 333 K CB -1.487 31.000 32.500 -0.022 0.000 1.230 333 K HN 0.255 nan 8.250 nan 0.000 0.488 334 K N -2.444 117.943 120.400 -0.021 0.000 2.607 334 K HA 0.680 5.001 4.320 0.002 0.000 0.287 334 K C 0.161 176.743 176.600 -0.030 0.000 0.996 334 K CA -0.725 55.555 56.287 -0.011 0.000 0.876 334 K CB 1.927 34.426 32.500 -0.001 0.000 1.496 334 K HN 0.160 nan 8.250 nan 0.000 0.415 335 G N 0.273 109.065 108.800 -0.014 0.000 2.130 335 G HA2 0.031 3.992 3.960 0.002 0.000 0.151 335 G HA3 0.031 3.992 3.960 0.002 0.000 0.151 335 G C -1.737 173.200 174.900 0.062 0.000 1.173 335 G CA -0.132 44.981 45.100 0.022 0.000 1.278 335 G HN 1.152 nan 8.290 nan 0.000 0.479 336 Y N -0.286 120.017 120.300 0.004 0.000 2.638 336 Y HA 0.848 5.399 4.550 0.002 0.000 0.339 336 Y C -0.242 175.721 175.900 0.104 0.000 1.084 336 Y CA -1.657 56.423 58.100 -0.033 0.000 1.068 336 Y CB 0.992 39.410 38.460 -0.069 0.000 1.294 336 Y HN 1.086 nan 8.280 nan 0.000 0.480 337 F N -0.898 119.165 119.950 0.188 0.000 2.594 337 F HA 0.742 5.270 4.527 0.001 0.000 0.335 337 F C -0.640 175.353 175.800 0.322 0.000 1.058 337 F CA -1.332 56.765 58.000 0.160 0.000 0.981 337 F CB 1.832 40.903 39.000 0.118 0.000 1.289 337 F HN 0.664 nan 8.300 nan 0.000 0.490 338 E N 1.268 121.723 120.200 0.424 0.000 2.155 338 E HA 0.125 4.476 4.350 0.002 0.000 0.264 338 E C -1.772 175.013 176.600 0.309 0.000 0.886 338 E CA -0.725 55.847 56.400 0.287 0.000 0.752 338 E CB 1.069 30.893 29.700 0.207 0.000 1.133 338 E HN 0.691 nan 8.360 nan 0.000 0.414 339 D N 4.308 124.879 120.400 0.286 0.000 2.339 339 D HA 0.116 4.757 4.640 0.002 0.000 0.241 339 D C 0.370 176.749 176.300 0.131 0.000 1.183 339 D CA -0.121 54.044 54.000 0.276 0.000 0.859 339 D CB 0.677 41.697 40.800 0.367 0.000 1.067 339 D HN 0.498 nan 8.370 nan 0.000 0.484 340 R N 2.692 123.223 120.500 0.052 0.000 2.310 340 R HA 0.151 4.492 4.340 0.002 0.000 0.202 340 R C 1.672 178.033 176.300 0.101 0.000 0.933 340 R CA 0.068 56.135 56.100 -0.055 0.000 1.054 340 R CB 0.623 30.761 30.300 -0.270 0.000 0.985 340 R HN 0.295 nan 8.270 nan 0.000 0.489 341 R N 0.575 121.165 120.500 0.150 0.000 2.119 341 R HA 0.030 4.371 4.340 0.002 0.000 0.222 341 R C -1.650 174.733 176.300 0.138 0.000 1.088 341 R CA 0.161 56.397 56.100 0.226 0.000 0.984 341 R CB -1.010 29.560 30.300 0.450 0.000 0.884 341 R HN 0.101 nan 8.270 nan 0.000 0.447 342 P HA -0.041 nan 4.420 nan 0.000 0.265 342 P C -0.300 176.949 177.300 -0.086 0.000 1.193 342 P CA 0.485 63.400 63.100 -0.307 0.000 0.765 342 P CB 1.038 32.402 31.700 -0.559 0.000 0.823 343 S N 2.736 118.418 115.700 -0.031 0.000 2.572 343 S HA 0.237 4.708 4.470 0.002 0.000 0.279 343 S C 1.697 176.241 174.600 -0.094 0.000 1.341 343 S CA 0.083 58.273 58.200 -0.015 0.000 1.043 343 S CB 0.040 63.258 63.200 0.029 0.000 0.887 343 S HN 0.455 nan 8.310 nan 0.000 0.516 344 A N 3.822 126.595 122.820 -0.079 0.000 1.997 344 A HA -0.177 4.144 4.320 0.002 0.000 0.221 344 A C 1.592 179.066 177.584 -0.183 0.000 1.172 344 A CA 2.054 54.005 52.037 -0.143 0.000 0.645 344 A CB -0.818 18.173 19.000 -0.016 0.000 0.813 344 A HN 0.976 nan 8.150 nan 0.000 0.454 345 N N 0.061 118.740 118.700 -0.035 0.000 2.295 345 N HA 0.071 4.811 4.740 0.002 0.000 0.221 345 N C 0.372 175.857 175.510 -0.043 0.000 1.129 345 N CA 0.261 53.317 53.050 0.011 0.000 0.836 345 N CB -1.733 36.841 38.487 0.145 0.000 1.040 345 N HN 0.585 nan 8.380 nan 0.000 0.494 346 C N -0.587 118.636 119.300 -0.129 0.000 2.700 346 C HA 0.360 4.821 4.460 0.002 0.000 0.397 346 C C 0.532 175.421 174.990 -0.168 0.000 1.301 346 C CA -1.224 57.726 59.018 -0.113 0.000 2.219 346 C CB 0.237 27.880 27.740 -0.162 0.000 2.699 346 C HN 0.423 nan 8.230 nan 0.000 0.669 347 D N 3.161 123.540 120.400 -0.035 0.000 2.359 347 D HA 0.306 4.947 4.640 0.002 0.000 0.230 347 D C -1.100 175.137 176.300 -0.106 0.000 1.118 347 D CA -2.148 51.876 54.000 0.041 0.000 0.844 347 D CB 1.460 42.458 40.800 0.329 0.000 1.059 347 D HN 0.443 nan 8.370 nan 0.000 0.493 348 P HA -0.143 nan 4.420 nan 0.000 0.219 348 P C 1.360 178.502 177.300 -0.264 0.000 1.146 348 P CA 0.746 63.594 63.100 -0.419 0.000 0.808 348 P CB 0.049 31.370 31.700 -0.631 0.000 0.779 349 F N 0.576 120.561 119.950 0.058 0.000 2.234 349 F HA -0.068 4.461 4.527 0.002 0.000 0.299 349 F C 2.883 178.685 175.800 0.003 0.000 1.087 349 F CA 1.347 59.374 58.000 0.046 0.000 1.340 349 F CB -1.484 37.596 39.000 0.133 0.000 1.031 349 F HN 0.008 nan 8.300 nan 0.000 0.500 350 S N -0.226 115.586 115.700 0.187 0.000 2.395 350 S HA -0.081 4.390 4.470 0.002 0.000 0.225 350 S C 2.173 176.803 174.600 0.050 0.000 1.027 350 S CA 1.154 59.416 58.200 0.102 0.000 0.965 350 S CB -0.520 62.737 63.200 0.095 0.000 0.812 350 S HN 0.067 nan 8.310 nan 0.000 0.482 351 V N 2.297 122.218 119.914 0.012 0.000 2.307 351 V HA -0.128 3.993 4.120 0.002 0.000 0.245 351 V C 2.982 179.053 176.094 -0.038 0.000 1.045 351 V CA 2.194 64.511 62.300 0.029 0.000 1.024 351 V CB -1.538 30.172 31.823 -0.189 0.000 0.651 351 V HN 0.829 nan 8.190 nan 0.000 0.449 352 T N -1.464 112.951 114.554 -0.231 0.000 2.821 352 T HA -0.243 4.108 4.350 0.002 0.000 0.267 352 T C 1.746 176.360 174.700 -0.143 0.000 1.046 352 T CA 1.680 63.493 62.100 -0.479 0.000 1.139 352 T CB -0.316 67.979 68.868 -0.954 0.000 0.871 352 T HN 0.619 nan 8.240 nan 0.000 0.454 353 E N 1.666 121.848 120.200 -0.028 0.000 2.047 353 E HA -0.067 4.284 4.350 0.002 0.000 0.191 353 E C 2.501 179.146 176.600 0.076 0.000 0.987 353 E CA 0.933 57.364 56.400 0.052 0.000 0.799 353 E CB -0.475 29.268 29.700 0.072 0.000 0.752 353 E HN 0.589 nan 8.360 nan 0.000 0.449 354 A N 1.424 124.270 122.820 0.043 0.000 1.883 354 A HA -0.193 4.128 4.320 0.002 0.000 0.217 354 A C 2.255 179.936 177.584 0.162 0.000 1.186 354 A CA 1.418 53.458 52.037 0.006 0.000 0.624 354 A CB -0.842 17.927 19.000 -0.385 0.000 0.822 354 A HN 0.352 nan 8.150 nan 0.000 0.444 355 L N -0.478 120.877 121.223 0.219 0.000 2.079 355 L HA -0.211 4.130 4.340 0.002 0.000 0.210 355 L C 2.420 179.379 176.870 0.148 0.000 1.081 355 L CA 0.927 55.910 54.840 0.239 0.000 0.752 355 L CB -0.497 41.535 42.059 -0.044 0.000 0.896 355 L HN 0.351 nan 8.230 nan 0.000 0.433 356 I N -0.335 120.311 120.570 0.127 0.000 2.286 356 I HA -0.208 3.963 4.170 0.002 0.000 0.245 356 I C 2.669 178.888 176.117 0.170 0.000 1.104 356 I CA 1.388 62.791 61.300 0.172 0.000 1.397 356 I CB -1.079 37.029 38.000 0.180 0.000 1.072 356 I HN 0.258 nan 8.210 nan 0.000 0.417 357 R N 0.039 120.629 120.500 0.151 0.000 2.081 357 R HA -0.121 4.220 4.340 0.002 0.000 0.235 357 R C 2.293 178.658 176.300 0.109 0.000 1.131 357 R CA 1.971 58.138 56.100 0.112 0.000 0.960 357 R CB -0.526 29.829 30.300 0.092 0.000 0.856 357 R HN 0.341 nan 8.270 nan 0.000 0.436 358 T N 0.020 114.681 114.554 0.179 0.000 2.732 358 T HA -0.116 4.235 4.350 0.002 0.000 0.261 358 T C 2.050 176.854 174.700 0.173 0.000 1.040 358 T CA 1.285 63.492 62.100 0.178 0.000 1.145 358 T CB -0.185 68.891 68.868 0.346 0.000 0.866 358 T HN 0.353 nan 8.240 nan 0.000 0.427 359 C N 0.563 120.014 119.300 0.251 0.000 2.485 359 C HA 0.323 4.784 4.460 0.002 0.000 0.278 359 C C 2.533 177.665 174.990 0.237 0.000 1.356 359 C CA 0.087 59.276 59.018 0.285 0.000 1.747 359 C CB -1.040 27.001 27.740 0.502 0.000 2.001 359 C HN 0.477 nan 8.230 nan 0.000 0.501 360 L N -0.601 120.754 121.223 0.220 0.000 2.467 360 L HA 0.225 4.566 4.340 0.002 0.000 0.213 360 L C 1.807 178.742 176.870 0.108 0.000 1.053 360 L CA 0.695 55.634 54.840 0.165 0.000 0.847 360 L CB -0.352 41.818 42.059 0.184 0.000 1.075 360 L HN 0.208 nan 8.230 nan 0.000 0.479 361 L N -0.021 121.262 121.223 0.100 0.000 2.592 361 L HA 0.165 4.506 4.340 0.002 0.000 0.227 361 L C 0.131 177.028 176.870 0.046 0.000 1.127 361 L CA -0.122 54.757 54.840 0.065 0.000 0.884 361 L CB -0.197 41.898 42.059 0.059 0.000 1.065 361 L HN 0.308 nan 8.230 nan 0.000 0.457 362 N N 0.935 119.667 118.700 0.055 0.000 2.735 362 N HA -0.198 4.543 4.740 0.002 0.000 0.248 362 N C 0.006 175.518 175.510 0.003 0.000 1.083 362 N CA 0.832 53.901 53.050 0.033 0.000 0.703 362 N CB -1.271 37.234 38.487 0.030 0.000 1.005 362 N HN 0.535 nan 8.380 nan 0.000 0.550 363 E N 0.248 120.442 120.200 -0.011 0.000 2.390 363 E HA 0.317 4.668 4.350 0.002 0.000 0.261 363 E C 0.659 177.202 176.600 -0.094 0.000 1.076 363 E CA 0.335 56.700 56.400 -0.058 0.000 0.905 363 E CB 0.646 30.292 29.700 -0.090 0.000 0.984 363 E HN 0.394 nan 8.360 nan 0.000 0.427 364 T N -1.017 113.474 114.554 -0.104 0.000 2.916 364 T HA 0.752 5.103 4.350 0.002 0.000 0.305 364 T C 0.016 174.648 174.700 -0.113 0.000 1.119 364 T CA -0.347 61.691 62.100 -0.104 0.000 1.008 364 T CB 2.019 70.851 68.868 -0.059 0.000 1.129 364 T HN 0.773 nan 8.240 nan 0.000 0.480 365 G N 0.000 108.734 108.800 -0.109 0.000 5.446 365 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 365 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 365 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925