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 1thg_1_A DATA FIRST_RESID 2 DATA SEQUENCE APTAVLNGNE VISGVLEGKV DTFKGIPFAD PPLNDLRFKH PQPFTGSYQG DATA SEQUENCE LKANDFSPAc MQLDPGNSLT LLDKALGLAK VIPEEFRGPL YDMAKGTVSM DATA SEQUENCE NEDcLYLNVF RPAGTKPDAK LPVMVWIYGG AFVYGSSAAY PGNSYVKESI DATA SEQUENCE NMGQPVVFVS INYRTGPFGF LGGDAITAEG NTNAGLHDQR KGLEWVSDNI DATA SEQUENCE ANFGGDPDKV MIFGESAGAM SVAHQLIAYG GDNTYNGKKL FHSAILQSGG DATA SEQUENCE PLPYHDSSSV GPDISYNRFA QYAGcDTSAS ANDTLEcLRS KSSSVLHDAQ DATA SEQUENCE NSYDLKDLFG LLPQFLGFGP RPDGNIIPDA AYELFRSGRY AKVPYISGNQ DATA SEQUENCE EDEGTAFAPV ALNATTTPHV KKWLQYIFYD ASEASIDRVL SLYPQTLSVG DATA SEQUENCE SPFRTGILNA LTPQFKRVAA ILSDMLFQSP RRVMLSATKD VNRWTYLSTH DATA SEQUENCE LHNLVPFLGT FHGNELIFQF NVNIGPANSY LRYFISFANH HDPNVGTNLL DATA SEQUENCE QWDQYTDEGK EMLEIHMTDN VMRTDDYRIE GISNFETDVN LYG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 3 P HA 0.489 nan 4.420 nan 0.000 0.269 3 P C -0.016 177.391 177.300 0.178 0.000 1.215 3 P CA 0.351 63.474 63.100 0.037 0.000 0.780 3 P CB 0.922 32.603 31.700 -0.033 0.000 0.898 4 T N -2.332 112.384 114.554 0.271 0.000 2.901 4 T HA 0.811 5.163 4.350 0.003 0.000 0.293 4 T C -0.935 173.835 174.700 0.117 0.000 1.084 4 T CA -0.884 61.368 62.100 0.253 0.000 1.008 4 T CB 1.849 70.778 68.868 0.101 0.000 1.170 4 T HN 0.650 nan 8.240 nan 0.000 0.509 5 A N 0.539 123.291 122.820 -0.114 0.000 2.574 5 A HA 0.807 5.129 4.320 0.003 0.000 0.297 5 A C -0.874 176.512 177.584 -0.330 0.000 1.062 5 A CA -0.614 51.144 52.037 -0.466 0.000 0.686 5 A CB 1.769 19.985 19.000 -1.306 0.000 1.285 5 A HN 1.939 nan 8.150 nan 0.000 0.403 6 V N 2.641 122.379 119.914 -0.294 0.000 2.448 6 V HA 0.794 4.916 4.120 0.003 0.000 0.295 6 V C -1.058 174.921 176.094 -0.191 0.000 1.025 6 V CA -0.615 61.584 62.300 -0.168 0.000 0.859 6 V CB 1.011 32.785 31.823 -0.081 0.000 0.988 6 V HN 0.793 nan 8.190 nan 0.000 0.431 7 L N 5.663 126.812 121.223 -0.124 0.000 2.331 7 L HA 0.647 4.989 4.340 0.003 0.000 0.275 7 L C 0.479 177.357 176.870 0.014 0.000 1.022 7 L CA -0.905 53.874 54.840 -0.101 0.000 0.812 7 L CB 1.453 43.416 42.059 -0.159 0.000 1.257 7 L HN 0.829 nan 8.230 nan 0.000 0.435 8 N N 2.228 120.936 118.700 0.014 0.000 2.740 8 N HA -0.205 4.537 4.740 0.003 0.000 0.248 8 N C 0.940 176.471 175.510 0.035 0.000 1.062 8 N CA 1.084 54.168 53.050 0.057 0.000 0.704 8 N CB -1.232 37.340 38.487 0.142 0.000 0.968 8 N HN 1.112 nan 8.380 nan 0.000 0.547 9 G N 0.287 109.088 108.800 0.000 0.000 2.412 9 G HA2 -0.427 3.535 3.960 0.003 0.000 0.252 9 G HA3 -0.427 3.535 3.960 0.003 0.000 0.252 9 G C 0.490 175.393 174.900 0.004 0.000 1.038 9 G CA 1.578 46.676 45.100 -0.003 0.000 0.628 9 G HN 0.992 nan 8.290 nan 0.000 0.531 10 N N -1.139 117.576 118.700 0.025 0.000 1.997 10 N HA 0.230 4.972 4.740 0.003 0.000 0.225 10 N C -0.261 175.280 175.510 0.052 0.000 1.383 10 N CA -0.014 53.054 53.050 0.030 0.000 0.770 10 N CB 0.480 38.985 38.487 0.031 0.000 1.178 10 N HN 0.387 nan 8.380 nan 0.000 0.515 11 E N 1.274 121.521 120.200 0.077 0.000 2.109 11 E HA 0.295 4.647 4.350 0.003 0.000 0.278 11 E C -0.825 175.831 176.600 0.094 0.000 0.954 11 E CA -0.901 55.573 56.400 0.123 0.000 0.779 11 E CB 2.678 32.513 29.700 0.225 0.000 1.093 11 E HN -0.008 nan 8.360 nan 0.000 0.401 12 V N 5.451 125.417 119.914 0.087 0.000 2.383 12 V HA 0.322 4.444 4.120 0.003 0.000 0.275 12 V C 0.304 176.461 176.094 0.104 0.000 1.036 12 V CA -0.534 61.803 62.300 0.062 0.000 0.889 12 V CB 0.385 32.239 31.823 0.053 0.000 0.985 12 V HN 0.546 nan 8.190 nan 0.000 0.459 13 I N 2.213 122.842 120.570 0.098 0.000 2.648 13 I HA 0.850 5.022 4.170 0.003 0.000 0.304 13 I C -0.079 176.173 176.117 0.225 0.000 1.009 13 I CA -0.125 61.279 61.300 0.173 0.000 1.114 13 I CB 2.346 40.470 38.000 0.207 0.000 1.293 13 I HN 0.446 nan 8.210 nan 0.000 0.449 14 S N 2.382 118.222 115.700 0.234 0.000 2.568 14 S HA 0.851 5.323 4.470 0.003 0.000 0.302 14 S C 0.077 174.777 174.600 0.167 0.000 1.082 14 S CA -0.427 57.902 58.200 0.215 0.000 1.009 14 S CB 1.763 65.023 63.200 0.101 0.000 1.069 14 S HN 1.037 nan 8.310 nan 0.000 0.500 15 G N 0.247 108.977 108.800 -0.116 0.000 3.135 15 G HA2 0.724 4.686 3.960 0.003 0.000 0.159 15 G HA3 0.724 4.686 3.960 0.003 0.000 0.159 15 G C -1.351 173.346 174.900 -0.337 0.000 1.244 15 G CA -0.623 44.194 45.100 -0.472 0.000 0.965 15 G HN 0.635 nan 8.290 nan 0.000 0.599 16 V N 0.238 119.921 119.914 -0.385 0.000 2.760 16 V HA 0.411 4.533 4.120 0.003 0.000 0.309 16 V C -1.057 174.912 176.094 -0.207 0.000 1.077 16 V CA -0.620 61.544 62.300 -0.226 0.000 0.910 16 V CB 1.807 33.525 31.823 -0.176 0.000 1.008 16 V HN 0.647 nan 8.190 nan 0.000 0.424 17 L N 4.327 125.475 121.223 -0.126 0.000 2.281 17 L HA 0.494 4.836 4.340 0.003 0.000 0.285 17 L C 0.156 176.998 176.870 -0.046 0.000 1.074 17 L CA 0.635 55.428 54.840 -0.077 0.000 0.817 17 L CB 0.636 42.667 42.059 -0.046 0.000 1.168 17 L HN 0.718 nan 8.230 nan 0.000 0.434 18 E N 4.973 125.161 120.200 -0.021 0.000 2.376 18 E HA 0.488 4.840 4.350 0.003 0.000 0.236 18 E C 0.635 177.249 176.600 0.023 0.000 0.962 18 E CA 0.131 56.534 56.400 0.006 0.000 0.768 18 E CB 0.679 30.396 29.700 0.029 0.000 1.236 18 E HN 0.984 nan 8.360 nan 0.000 0.431 19 G N 4.050 112.858 108.800 0.015 0.000 2.557 19 G HA2 -0.421 3.541 3.960 0.003 0.000 0.292 19 G HA3 -0.421 3.541 3.960 0.003 0.000 0.292 19 G C 0.634 175.549 174.900 0.025 0.000 1.162 19 G CA 0.641 45.753 45.100 0.019 0.000 0.964 19 G HN 0.537 nan 8.290 nan 0.000 0.541 20 K N -0.075 120.346 120.400 0.035 0.000 2.498 20 K HA 0.630 4.952 4.320 0.003 0.000 0.207 20 K C -0.176 176.463 176.600 0.065 0.000 1.033 20 K CA -0.130 56.183 56.287 0.043 0.000 1.138 20 K CB 0.841 33.364 32.500 0.039 0.000 0.860 20 K HN 0.460 nan 8.250 nan 0.000 0.490 21 V N 1.856 121.814 119.914 0.072 0.000 2.487 21 V HA 0.202 4.324 4.120 0.003 0.000 0.298 21 V C -0.919 175.222 176.094 0.078 0.000 1.028 21 V CA -0.994 61.374 62.300 0.112 0.000 0.860 21 V CB 1.660 33.576 31.823 0.156 0.000 0.991 21 V HN 0.223 nan 8.190 nan 0.000 0.427 22 D N 3.027 123.476 120.400 0.082 0.000 2.264 22 D HA 0.481 5.123 4.640 0.003 0.000 0.250 22 D C 0.318 176.563 176.300 -0.092 0.000 1.113 22 D CA 0.171 54.149 54.000 -0.036 0.000 0.871 22 D CB 1.824 42.647 40.800 0.037 0.000 1.167 22 D HN 0.736 nan 8.370 nan 0.000 0.447 23 T N -0.933 113.424 114.554 -0.328 0.000 2.887 23 T HA 0.710 5.062 4.350 0.003 0.000 0.288 23 T C -0.648 173.675 174.700 -0.627 0.000 1.021 23 T CA -0.846 60.993 62.100 -0.435 0.000 1.000 23 T CB 0.748 69.368 68.868 -0.414 0.000 1.034 23 T HN 0.124 nan 8.240 nan 0.000 0.467 24 F N 1.300 121.075 119.950 -0.292 0.000 2.610 24 F HA 0.494 5.023 4.527 0.003 0.000 0.355 24 F C 0.298 175.944 175.800 -0.256 0.000 1.140 24 F CA -0.900 57.014 58.000 -0.143 0.000 1.037 24 F CB 1.882 40.913 39.000 0.052 0.000 1.287 24 F HN 0.426 nan 8.300 nan 0.000 0.457 25 K N 0.924 121.234 120.400 -0.151 0.000 2.207 25 K HA 0.716 5.038 4.320 0.003 0.000 0.255 25 K C 0.492 177.052 176.600 -0.066 0.000 0.941 25 K CA -0.784 55.374 56.287 -0.216 0.000 0.825 25 K CB 1.937 34.111 32.500 -0.544 0.000 1.119 25 K HN 0.764 nan 8.250 nan 0.000 0.430 26 G N 2.273 111.086 108.800 0.022 0.000 2.248 26 G HA2 -0.220 3.742 3.960 0.003 0.000 0.252 26 G HA3 -0.220 3.742 3.960 0.003 0.000 0.252 26 G C -0.234 174.764 174.900 0.163 0.000 1.085 26 G CA -0.523 44.594 45.100 0.027 0.000 0.845 26 G HN 0.511 nan 8.290 nan 0.000 0.494 27 I N 2.170 122.840 120.570 0.166 0.000 2.312 27 I HA 0.271 4.443 4.170 0.003 0.000 0.291 27 I C -1.560 174.591 176.117 0.058 0.000 1.031 27 I CA -2.367 58.998 61.300 0.107 0.000 1.293 27 I CB 1.380 39.311 38.000 -0.114 0.000 1.403 27 I HN -0.028 nan 8.210 nan 0.000 0.484 28 P HA 0.041 nan 4.420 nan 0.000 0.276 28 P C -0.259 176.701 177.300 -0.566 0.000 1.230 28 P CA 0.047 62.785 63.100 -0.603 0.000 0.776 28 P CB 0.522 31.727 31.700 -0.824 0.000 0.888 29 F N 0.568 120.198 119.950 -0.534 0.000 2.746 29 F HA 0.746 5.275 4.527 0.003 0.000 0.320 29 F C -0.029 175.739 175.800 -0.053 0.000 1.097 29 F CA -0.776 57.036 58.000 -0.314 0.000 1.195 29 F CB 0.216 38.962 39.000 -0.424 0.000 1.056 29 F HN 0.368 nan 8.300 nan 0.000 0.562 30 A N -0.198 122.329 122.820 -0.488 0.000 2.609 30 A HA 0.538 4.860 4.320 0.003 0.000 0.291 30 A C -1.567 175.944 177.584 -0.121 0.000 1.096 30 A CA -0.770 51.141 52.037 -0.211 0.000 0.684 30 A CB 0.566 19.354 19.000 -0.353 0.000 1.282 30 A HN 0.027 nan 8.150 nan 0.000 0.412 31 D N 1.367 121.774 120.400 0.012 0.000 2.399 31 D HA 0.431 5.073 4.640 0.003 0.000 0.241 31 D C -2.323 173.928 176.300 -0.081 0.000 1.133 31 D CA -0.457 53.552 54.000 0.016 0.000 0.890 31 D CB 0.442 41.244 40.800 0.004 0.000 1.201 31 D HN 0.171 nan 8.370 nan 0.000 0.432 32 P HA 0.105 nan 4.420 nan 0.000 0.264 32 P C -2.269 174.992 177.300 -0.066 0.000 1.193 32 P CA -0.890 62.163 63.100 -0.078 0.000 0.763 32 P CB 0.068 31.757 31.700 -0.018 0.000 0.810 33 P HA 0.124 nan 4.420 nan 0.000 0.218 33 P C -0.767 176.492 177.300 -0.069 0.000 1.793 33 P CA 0.356 63.417 63.100 -0.065 0.000 0.941 33 P CB 0.065 31.728 31.700 -0.063 0.000 1.919 34 L N 0.498 121.688 121.223 -0.055 0.000 2.322 34 L HA 0.309 4.651 4.340 0.003 0.000 0.269 34 L C 1.252 178.093 176.870 -0.050 0.000 1.012 34 L CA -0.812 53.997 54.840 -0.052 0.000 0.815 34 L CB 0.638 42.679 42.059 -0.030 0.000 1.295 34 L HN 0.107 nan 8.230 nan 0.000 0.438 35 N N 0.748 119.419 118.700 -0.048 0.000 1.518 35 N HA -0.339 4.403 4.740 0.003 0.000 0.146 35 N C 0.570 176.058 175.510 -0.036 0.000 0.621 35 N CA 1.782 54.812 53.050 -0.034 0.000 1.108 35 N CB -0.825 37.651 38.487 -0.018 0.000 1.310 35 N HN 0.965 nan 8.380 nan 0.000 0.457 36 D N 1.215 121.603 120.400 -0.020 0.000 2.310 36 D HA -0.111 4.531 4.640 0.003 0.000 0.212 36 D C 1.434 177.725 176.300 -0.016 0.000 0.965 36 D CA 1.129 55.123 54.000 -0.009 0.000 0.879 36 D CB -0.237 40.561 40.800 -0.003 0.000 0.921 36 D HN 0.505 nan 8.370 nan 0.000 0.510 37 L N -0.202 121.001 121.223 -0.032 0.000 2.592 37 L HA 0.144 4.486 4.340 0.003 0.000 0.227 37 L C 1.391 178.221 176.870 -0.067 0.000 1.127 37 L CA -0.430 54.390 54.840 -0.033 0.000 0.884 37 L CB -0.143 41.897 42.059 -0.030 0.000 1.065 37 L HN -0.149 nan 8.230 nan 0.000 0.457 38 R N 0.756 121.173 120.500 -0.139 0.000 2.522 38 R HA -0.049 4.293 4.340 0.003 0.000 0.284 38 R C 0.065 176.178 176.300 -0.312 0.000 1.032 38 R CA 0.228 56.116 56.100 -0.352 0.000 1.049 38 R CB 0.163 30.133 30.300 -0.550 0.000 0.956 38 R HN 0.120 nan 8.270 nan 0.000 0.422 39 F N 0.041 120.017 119.950 0.042 0.000 2.794 39 F HA -0.309 4.220 4.527 0.003 0.000 0.335 39 F C -0.011 175.783 175.800 -0.010 0.000 0.653 39 F CA 0.893 58.896 58.000 0.005 0.000 1.266 39 F CB -1.605 37.392 39.000 -0.004 0.000 1.666 39 F HN 0.568 nan 8.300 nan 0.000 0.314 40 K N 0.060 120.518 120.400 0.097 0.000 2.095 40 K HA 0.416 4.738 4.320 0.003 0.000 0.252 40 K C 0.366 177.017 176.600 0.086 0.000 0.977 40 K CA -0.856 55.456 56.287 0.041 0.000 0.900 40 K CB 0.710 33.214 32.500 0.006 0.000 1.060 40 K HN 0.217 nan 8.250 nan 0.000 0.449 41 H N 1.959 120.997 119.070 -0.053 0.000 3.016 41 H HA -0.035 4.523 4.556 0.003 0.000 0.345 41 H C -1.879 173.429 175.328 -0.034 0.000 1.066 41 H CA -1.245 54.751 56.048 -0.088 0.000 1.390 41 H CB 0.086 29.727 29.762 -0.200 0.000 1.344 41 H HN 0.318 nan 8.280 nan 0.000 0.605 42 P HA -0.065 nan 4.420 nan 0.000 0.268 42 P C -0.720 176.618 177.300 0.064 0.000 1.204 42 P CA 0.080 63.214 63.100 0.056 0.000 0.768 42 P CB 0.877 32.621 31.700 0.074 0.000 0.842 43 Q N 3.469 123.291 119.800 0.036 0.000 2.226 43 Q HA 0.400 4.742 4.340 0.003 0.000 0.256 43 Q C -2.031 174.008 176.000 0.065 0.000 0.962 43 Q CA -2.218 53.612 55.803 0.045 0.000 0.887 43 Q CB 0.499 29.250 28.738 0.021 0.000 1.282 43 Q HN 0.418 nan 8.270 nan 0.000 0.449 44 P HA -0.037 nan 4.420 nan 0.000 0.267 44 P C -0.455 176.928 177.300 0.140 0.000 1.200 44 P CA -0.111 63.070 63.100 0.134 0.000 0.772 44 P CB 0.334 32.104 31.700 0.118 0.000 0.855 45 F N 3.343 123.314 119.950 0.036 0.000 2.506 45 F HA 0.139 4.668 4.527 0.003 0.000 0.371 45 F C 1.274 177.062 175.800 -0.019 0.000 1.078 45 F CA 0.221 58.210 58.000 -0.019 0.000 1.195 45 F CB 0.297 39.301 39.000 0.007 0.000 1.099 45 F HN 0.297 nan 8.300 nan 0.000 0.548 46 T N 2.030 116.276 114.554 -0.513 0.000 3.092 46 T HA 0.423 4.775 4.350 0.003 0.000 0.258 46 T C 0.847 175.133 174.700 -0.691 0.000 1.031 46 T CA 0.093 61.919 62.100 -0.456 0.000 0.925 46 T CB -0.449 68.280 68.868 -0.232 0.000 1.036 46 T HN 0.630 nan 8.240 nan 0.000 0.544 47 G N 0.912 108.842 108.800 -1.450 0.000 2.543 47 G HA2 0.541 4.503 3.960 0.003 0.000 0.267 47 G HA3 0.541 4.503 3.960 0.003 0.000 0.267 47 G C -0.881 173.591 174.900 -0.713 0.000 1.406 47 G CA -0.666 43.833 45.100 -1.001 0.000 1.048 47 G HN 0.375 nan 8.290 nan 0.000 0.548 48 S N -2.199 113.343 115.700 -0.263 0.000 2.536 48 S HA 0.486 4.958 4.470 0.003 0.000 0.298 48 S C -0.084 174.574 174.600 0.098 0.000 1.083 48 S CA -0.650 57.521 58.200 -0.049 0.000 0.995 48 S CB 1.150 64.356 63.200 0.010 0.000 1.058 48 S HN 0.395 nan 8.310 nan 0.000 0.488 49 Y N 1.403 121.896 120.300 0.321 0.000 2.510 49 Y HA 0.284 4.836 4.550 0.003 0.000 0.273 49 Y C 1.322 177.331 175.900 0.183 0.000 1.119 49 Y CA 0.047 58.315 58.100 0.279 0.000 1.286 49 Y CB -0.143 38.483 38.460 0.275 0.000 1.061 49 Y HN 0.585 nan 8.280 nan 0.000 0.542 50 Q N 1.163 121.123 119.800 0.267 0.000 2.262 50 Q HA 0.229 4.571 4.340 0.003 0.000 0.298 50 Q C 1.193 177.285 176.000 0.152 0.000 1.083 50 Q CA 1.078 56.988 55.803 0.179 0.000 0.962 50 Q CB -0.007 28.805 28.738 0.123 0.000 1.104 50 Q HN 0.599 nan 8.270 nan 0.000 0.376 51 G N 3.218 112.101 108.800 0.138 0.000 2.148 51 G HA2 -0.302 3.660 3.960 0.003 0.000 0.254 51 G HA3 -0.302 3.660 3.960 0.003 0.000 0.254 51 G C -0.271 174.707 174.900 0.130 0.000 0.981 51 G CA 0.105 45.274 45.100 0.114 0.000 0.670 51 G HN 0.731 nan 8.290 nan 0.000 0.528 52 L N 1.106 122.436 121.223 0.178 0.000 2.462 52 L HA 0.489 4.831 4.340 0.003 0.000 0.272 52 L C 0.284 177.246 176.870 0.154 0.000 1.166 52 L CA -0.199 54.753 54.840 0.186 0.000 0.880 52 L CB 0.370 42.593 42.059 0.273 0.000 1.142 52 L HN 0.036 nan 8.230 nan 0.000 0.473 53 K N 6.161 126.628 120.400 0.111 0.000 2.244 53 K HA 0.359 4.681 4.320 0.003 0.000 0.263 53 K C -0.218 176.423 176.600 0.069 0.000 1.103 53 K CA -0.072 56.262 56.287 0.079 0.000 0.966 53 K CB 0.988 33.514 32.500 0.044 0.000 1.429 53 K HN 0.697 nan 8.250 nan 0.000 0.434 54 A N 3.827 126.710 122.820 0.104 0.000 3.037 54 A HA 0.038 4.360 4.320 0.003 0.000 0.272 54 A C 0.658 178.221 177.584 -0.035 0.000 1.723 54 A CA -0.387 51.698 52.037 0.081 0.000 1.413 54 A CB -0.775 18.357 19.000 0.219 0.000 1.112 54 A HN 0.661 nan 8.150 nan 0.000 0.606 55 N N -0.467 118.192 118.700 -0.068 0.000 2.171 55 N HA 0.163 4.905 4.740 0.003 0.000 0.212 55 N C -0.703 174.712 175.510 -0.158 0.000 1.184 55 N CA -0.080 52.898 53.050 -0.120 0.000 0.888 55 N CB 0.623 39.063 38.487 -0.078 0.000 1.038 55 N HN 0.332 nan 8.380 nan 0.000 0.517 56 D N -0.718 119.580 120.400 -0.169 0.000 2.623 56 D HA 0.313 4.955 4.640 0.003 0.000 0.241 56 D C -1.212 174.981 176.300 -0.178 0.000 1.241 56 D CA -0.650 53.234 54.000 -0.194 0.000 0.788 56 D CB 1.126 41.882 40.800 -0.072 0.000 1.413 56 D HN -0.191 nan 8.370 nan 0.000 0.429 57 F N 1.203 121.138 119.950 -0.025 0.000 2.563 57 F HA 0.157 4.686 4.527 0.003 0.000 0.363 57 F C 1.784 177.521 175.800 -0.104 0.000 1.123 57 F CA -0.004 57.978 58.000 -0.030 0.000 1.307 57 F CB 0.444 39.444 39.000 0.001 0.000 1.115 57 F HN 0.132 nan 8.300 nan 0.000 0.592 58 S N 2.785 118.517 115.700 0.053 0.000 2.634 58 S HA 0.464 4.936 4.470 0.003 0.000 0.261 58 S C -2.635 171.921 174.600 -0.073 0.000 1.271 58 S CA -1.368 56.708 58.200 -0.207 0.000 0.985 58 S CB 0.431 63.318 63.200 -0.522 0.000 0.968 58 S HN 0.286 nan 8.310 nan 0.000 0.568 59 P HA 0.254 nan 4.420 nan 0.000 0.267 59 P C -0.618 176.649 177.300 -0.056 0.000 1.200 59 P CA 0.050 63.116 63.100 -0.058 0.000 0.772 59 P CB 0.094 31.764 31.700 -0.050 0.000 0.855 60 A N 2.493 125.241 122.820 -0.121 0.000 2.386 60 A HA 0.221 4.543 4.320 0.003 0.000 0.248 60 A C 0.445 177.945 177.584 -0.140 0.000 1.082 60 A CA -0.297 51.622 52.037 -0.197 0.000 0.789 60 A CB -0.174 18.581 19.000 -0.409 0.000 1.025 60 A HN 0.621 nan 8.150 nan 0.000 0.490 61 c N 2.037 120.562 118.600 -0.125 0.000 2.705 61 c HA 0.271 4.843 4.570 0.003 0.000 0.382 61 c C 0.961 174.949 174.090 -0.171 0.000 1.322 61 c CA -0.667 55.585 56.329 -0.127 0.000 2.290 61 c CB -0.359 42.104 42.510 -0.079 0.000 2.650 61 c HN 0.775 nan 8.230 nan 0.000 0.695 62 M N 2.913 122.342 119.600 -0.285 0.000 2.252 62 M HA 0.208 4.690 4.480 0.003 0.000 0.348 62 M C 0.128 176.400 176.300 -0.047 0.000 1.334 62 M CA 1.263 56.390 55.300 -0.288 0.000 1.071 62 M CB -0.577 31.544 32.600 -0.798 0.000 1.763 62 M HN 0.878 nan 8.290 nan 0.000 0.452 63 Q N 2.007 121.869 119.800 0.103 0.000 2.630 63 Q HA 0.686 5.028 4.340 0.003 0.000 0.295 63 Q C -1.704 174.480 176.000 0.307 0.000 0.944 63 Q CA -1.078 54.837 55.803 0.187 0.000 0.766 63 Q CB 1.598 30.393 28.738 0.096 0.000 1.471 63 Q HN 0.492 nan 8.270 nan 0.000 0.416 64 L N 0.983 122.363 121.223 0.261 0.000 2.453 64 L HA 0.286 4.628 4.340 0.003 0.000 0.261 64 L C -0.199 176.813 176.870 0.237 0.000 1.179 64 L CA 0.033 55.020 54.840 0.246 0.000 0.813 64 L CB 0.768 42.938 42.059 0.186 0.000 1.110 64 L HN 0.701 nan 8.230 nan 0.000 0.466 65 D N 1.538 122.050 120.400 0.187 0.000 2.312 65 D HA 0.156 4.798 4.640 0.003 0.000 0.252 65 D C -1.680 174.698 176.300 0.129 0.000 1.150 65 D CA -1.259 52.816 54.000 0.125 0.000 0.870 65 D CB 1.405 42.234 40.800 0.048 0.000 1.153 65 D HN 0.202 nan 8.370 nan 0.000 0.457 66 P HA -0.109 nan 4.420 nan 0.000 0.217 66 P C 1.326 178.695 177.300 0.114 0.000 1.148 66 P CA 0.987 64.184 63.100 0.161 0.000 0.834 66 P CB 0.148 31.945 31.700 0.162 0.000 0.783 67 G N -0.495 108.341 108.800 0.061 0.000 2.475 67 G HA2 -0.310 3.652 3.960 0.003 0.000 0.220 67 G HA3 -0.310 3.652 3.960 0.003 0.000 0.220 67 G C 1.446 176.378 174.900 0.053 0.000 1.125 67 G CA 0.972 46.097 45.100 0.041 0.000 0.755 67 G HN 0.256 nan 8.290 nan 0.000 0.565 68 N N 1.047 119.791 118.700 0.073 0.000 2.043 68 N HA -0.095 4.647 4.740 0.003 0.000 0.193 68 N C 2.566 178.129 175.510 0.089 0.000 1.037 68 N CA 1.692 54.787 53.050 0.076 0.000 0.851 68 N CB -0.517 38.024 38.487 0.089 0.000 1.027 68 N HN 0.289 nan 8.380 nan 0.000 0.422 69 S N 0.608 116.390 115.700 0.137 0.000 2.357 69 S HA 0.063 4.535 4.470 0.003 0.000 0.221 69 S C 2.069 176.708 174.600 0.066 0.000 1.031 69 S CA 0.578 58.886 58.200 0.181 0.000 0.982 69 S CB -0.353 63.071 63.200 0.373 0.000 0.853 69 S HN 0.207 nan 8.310 nan 0.000 0.458 70 L N 1.196 122.422 121.223 0.004 0.000 2.046 70 L HA -0.126 4.216 4.340 0.003 0.000 0.208 70 L C 2.663 179.495 176.870 -0.063 0.000 1.077 70 L CA 1.230 55.987 54.840 -0.138 0.000 0.747 70 L CB -1.200 40.732 42.059 -0.211 0.000 0.896 70 L HN 0.335 nan 8.230 nan 0.000 0.432 71 T N 0.197 114.749 114.554 -0.004 0.000 2.777 71 T HA -0.125 4.227 4.350 0.003 0.000 0.266 71 T C 2.010 176.705 174.700 -0.007 0.000 1.040 71 T CA 1.030 63.135 62.100 0.008 0.000 1.141 71 T CB -0.165 68.716 68.868 0.022 0.000 0.868 71 T HN 0.179 nan 8.240 nan 0.000 0.444 72 L N 0.426 121.650 121.223 0.002 0.000 2.046 72 L HA -0.052 4.290 4.340 0.003 0.000 0.208 72 L C 2.515 179.359 176.870 -0.043 0.000 1.077 72 L CA 1.172 56.009 54.840 -0.004 0.000 0.747 72 L CB -0.561 41.517 42.059 0.032 0.000 0.896 72 L HN 0.267 nan 8.230 nan 0.000 0.432 73 L N -0.414 120.767 121.223 -0.069 0.000 2.046 73 L HA -0.264 4.078 4.340 0.003 0.000 0.208 73 L C 2.266 179.060 176.870 -0.126 0.000 1.077 73 L CA 1.464 56.227 54.840 -0.128 0.000 0.747 73 L CB -0.528 41.397 42.059 -0.223 0.000 0.896 73 L HN 0.321 nan 8.230 nan 0.000 0.432 74 D N 0.140 120.486 120.400 -0.090 0.000 2.117 74 D HA -0.179 4.463 4.640 0.003 0.000 0.197 74 D C 2.173 178.432 176.300 -0.068 0.000 0.987 74 D CA 1.296 55.260 54.000 -0.060 0.000 0.829 74 D CB 0.168 40.965 40.800 -0.006 0.000 0.961 74 D HN 0.101 nan 8.370 nan 0.000 0.460 75 K N -0.158 120.205 120.400 -0.061 0.000 2.057 75 K HA -0.060 4.262 4.320 0.003 0.000 0.207 75 K C 2.133 178.672 176.600 -0.101 0.000 1.049 75 K CA 1.140 57.388 56.287 -0.065 0.000 0.931 75 K CB -0.143 32.331 32.500 -0.045 0.000 0.714 75 K HN 0.120 nan 8.250 nan 0.000 0.440 76 A N 1.016 123.762 122.820 -0.124 0.000 1.930 76 A HA -0.084 4.238 4.320 0.003 0.000 0.217 76 A C 1.810 179.228 177.584 -0.276 0.000 1.175 76 A CA 1.372 53.299 52.037 -0.183 0.000 0.627 76 A CB -0.189 18.708 19.000 -0.171 0.000 0.815 76 A HN 0.333 nan 8.150 nan 0.000 0.443 77 L N -5.021 116.052 121.223 -0.250 0.000 3.360 77 L HA 0.577 4.919 4.340 0.003 0.000 0.303 77 L C 0.849 177.626 176.870 -0.155 0.000 1.218 77 L CA 0.075 54.732 54.840 -0.305 0.000 1.059 77 L CB -0.386 41.454 42.059 -0.364 0.000 1.468 77 L HN 0.441 nan 8.230 nan 0.000 0.614 78 G N 1.949 110.685 108.800 -0.106 0.000 2.502 78 G HA2 -0.208 3.754 3.960 0.003 0.000 0.273 78 G HA3 -0.208 3.754 3.960 0.003 0.000 0.273 78 G C 0.499 175.383 174.900 -0.027 0.000 1.021 78 G CA 0.366 45.434 45.100 -0.054 0.000 1.333 78 G HN 0.269 nan 8.290 nan 0.000 0.508 79 L N 0.332 121.541 121.223 -0.024 0.000 2.043 79 L HA -0.209 4.133 4.340 0.003 0.000 0.212 79 L C 3.197 180.085 176.870 0.031 0.000 1.075 79 L CA 2.213 57.052 54.840 -0.001 0.000 0.752 79 L CB -0.690 41.392 42.059 0.038 0.000 0.891 79 L HN 0.724 nan 8.230 nan 0.000 0.432 80 A N -0.121 122.707 122.820 0.014 0.000 2.070 80 A HA -0.192 4.130 4.320 0.003 0.000 0.220 80 A C 2.280 179.863 177.584 -0.002 0.000 1.159 80 A CA 1.505 53.535 52.037 -0.010 0.000 0.656 80 A CB -0.252 18.719 19.000 -0.049 0.000 0.800 80 A HN 0.401 nan 8.150 nan 0.000 0.453 81 K N -0.544 119.860 120.400 0.006 0.000 2.128 81 K HA 0.002 4.324 4.320 0.003 0.000 0.202 81 K C 1.884 178.503 176.600 0.033 0.000 1.050 81 K CA 1.289 57.585 56.287 0.015 0.000 0.966 81 K CB -0.196 32.316 32.500 0.020 0.000 0.759 81 K HN 0.469 nan 8.250 nan 0.000 0.454 82 V N -0.663 119.278 119.914 0.046 0.000 2.725 82 V HA 0.150 4.272 4.120 0.003 0.000 0.247 82 V C 1.000 177.136 176.094 0.070 0.000 1.058 82 V CA 0.415 62.749 62.300 0.057 0.000 1.080 82 V CB -0.274 31.603 31.823 0.090 0.000 0.713 82 V HN 0.034 nan 8.190 nan 0.000 0.465 83 I N 2.405 123.025 120.570 0.083 0.000 2.342 83 I HA 0.407 4.579 4.170 0.003 0.000 0.291 83 I C -2.329 173.882 176.117 0.156 0.000 1.010 83 I CA -2.139 59.260 61.300 0.164 0.000 1.308 83 I CB 1.257 39.361 38.000 0.174 0.000 1.400 83 I HN 0.089 nan 8.210 nan 0.000 0.488 84 P HA -0.015 nan 4.420 nan 0.000 0.264 84 P C 0.355 177.633 177.300 -0.036 0.000 1.183 84 P CA 0.141 63.268 63.100 0.046 0.000 0.763 84 P CB 0.504 32.206 31.700 0.004 0.000 0.807 85 E N 2.453 122.608 120.200 -0.076 0.000 2.147 85 E HA -0.280 4.072 4.350 0.003 0.000 0.199 85 E C 1.619 178.143 176.600 -0.127 0.000 1.005 85 E CA 1.338 57.691 56.400 -0.079 0.000 0.810 85 E CB -0.088 29.564 29.700 -0.081 0.000 0.736 85 E HN 0.641 nan 8.360 nan 0.000 0.460 86 E N 0.372 120.402 120.200 -0.285 0.000 2.333 86 E HA -0.177 4.175 4.350 0.003 0.000 0.198 86 E C 1.407 177.833 176.600 -0.290 0.000 1.007 86 E CA 1.029 57.222 56.400 -0.344 0.000 0.845 86 E CB -0.162 29.240 29.700 -0.497 0.000 0.766 86 E HN 0.340 nan 8.360 nan 0.000 0.507 87 F N 0.743 120.739 119.950 0.077 0.000 2.559 87 F HA 0.310 4.839 4.527 0.003 0.000 0.286 87 F C 2.535 178.378 175.800 0.072 0.000 1.108 87 F CA -0.326 57.712 58.000 0.064 0.000 1.436 87 F CB -0.408 38.669 39.000 0.130 0.000 1.130 87 F HN -0.077 nan 8.300 nan 0.000 0.584 88 R N 0.938 121.575 120.500 0.228 0.000 2.073 88 R HA -0.049 4.293 4.340 0.003 0.000 0.229 88 R C 2.386 178.821 176.300 0.225 0.000 1.120 88 R CA 1.380 57.621 56.100 0.236 0.000 0.967 88 R CB -0.837 29.559 30.300 0.159 0.000 0.862 88 R HN 0.367 nan 8.270 nan 0.000 0.436 89 G N 1.466 110.326 108.800 0.101 0.000 2.480 89 G HA2 -0.220 3.742 3.960 0.003 0.000 0.216 89 G HA3 -0.220 3.742 3.960 0.003 0.000 0.216 89 G C -0.993 173.966 174.900 0.098 0.000 1.200 89 G CA 0.665 45.804 45.100 0.066 0.000 0.782 89 G HN 0.348 nan 8.290 nan 0.000 0.554 90 P HA -0.098 nan 4.420 nan 0.000 0.216 90 P C 2.049 179.377 177.300 0.047 0.000 1.153 90 P CA 0.698 63.819 63.100 0.036 0.000 0.858 90 P CB -0.113 31.584 31.700 -0.005 0.000 0.789 91 L N -1.929 119.348 121.223 0.090 0.000 2.017 91 L HA -0.177 4.165 4.340 0.003 0.000 0.208 91 L C 2.200 179.080 176.870 0.017 0.000 1.073 91 L CA 1.923 56.797 54.840 0.057 0.000 0.745 91 L CB -1.313 40.796 42.059 0.082 0.000 0.894 91 L HN -0.066 nan 8.230 nan 0.000 0.432 92 Y N -0.587 119.719 120.300 0.009 0.000 2.352 92 Y HA -0.194 4.358 4.550 0.003 0.000 0.292 92 Y C 2.388 178.287 175.900 -0.001 0.000 1.136 92 Y CA 1.553 59.654 58.100 0.001 0.000 1.227 92 Y CB -0.422 38.031 38.460 -0.012 0.000 0.991 92 Y HN 0.350 nan 8.280 nan 0.000 0.545 93 D N -0.221 120.256 120.400 0.129 0.000 2.144 93 D HA -0.174 4.468 4.640 0.003 0.000 0.200 93 D C 1.900 178.210 176.300 0.016 0.000 0.978 93 D CA 1.349 55.384 54.000 0.059 0.000 0.833 93 D CB -0.100 40.719 40.800 0.032 0.000 0.961 93 D HN 0.237 nan 8.370 nan 0.000 0.470 94 M N -0.449 119.145 119.600 -0.010 0.000 2.476 94 M HA 0.050 4.532 4.480 0.003 0.000 0.262 94 M C 1.750 178.039 176.300 -0.020 0.000 1.079 94 M CA 0.733 55.994 55.300 -0.065 0.000 1.104 94 M CB 0.196 32.739 32.600 -0.094 0.000 1.409 94 M HN 0.066 nan 8.290 nan 0.000 0.467 95 A N 1.084 123.918 122.820 0.023 0.000 2.251 95 A HA 0.034 4.356 4.320 0.003 0.000 0.209 95 A C 0.839 178.472 177.584 0.081 0.000 1.187 95 A CA 0.199 52.271 52.037 0.058 0.000 0.823 95 A CB -0.132 18.857 19.000 -0.017 0.000 0.846 95 A HN 0.475 nan 8.150 nan 0.000 0.486 96 K N -2.097 118.348 120.400 0.074 0.000 2.349 96 K HA 0.783 5.105 4.320 0.003 0.000 0.243 96 K C -0.163 176.514 176.600 0.127 0.000 1.058 96 K CA -0.423 55.887 56.287 0.038 0.000 0.871 96 K CB 1.616 34.124 32.500 0.013 0.000 1.337 96 K HN 0.349 nan 8.250 nan 0.000 0.469 97 G N -0.752 108.114 108.800 0.112 0.000 2.387 97 G HA2 0.206 4.168 3.960 0.003 0.000 0.294 97 G HA3 0.206 4.168 3.960 0.003 0.000 0.294 97 G C -0.526 174.452 174.900 0.130 0.000 1.509 97 G CA -0.479 44.719 45.100 0.163 0.000 0.806 97 G HN 0.434 nan 8.290 nan 0.000 0.546 98 T N -0.016 114.597 114.554 0.099 0.000 3.051 98 T HA 0.160 4.512 4.350 0.003 0.000 0.255 98 T C 1.484 176.241 174.700 0.095 0.000 1.085 98 T CA 1.079 63.224 62.100 0.075 0.000 1.109 98 T CB -0.310 68.592 68.868 0.057 0.000 0.921 98 T HN 1.095 nan 8.240 nan 0.000 0.488 99 V N 2.641 122.621 119.914 0.110 0.000 2.740 99 V HA 0.430 4.552 4.120 0.003 0.000 0.303 99 V C 0.637 176.806 176.094 0.125 0.000 1.054 99 V CA -1.286 61.058 62.300 0.073 0.000 1.106 99 V CB 0.457 32.261 31.823 -0.032 0.000 0.957 99 V HN 0.389 nan 8.190 nan 0.000 0.486 100 S N 5.345 121.080 115.700 0.059 0.000 2.634 100 S HA 0.677 5.149 4.470 0.003 0.000 0.261 100 S C -0.173 174.452 174.600 0.042 0.000 1.271 100 S CA -0.548 57.683 58.200 0.051 0.000 0.985 100 S CB 0.907 64.110 63.200 0.004 0.000 0.968 100 S HN 1.138 nan 8.310 nan 0.000 0.568 101 M N 0.536 120.146 119.600 0.016 0.000 2.535 101 M HA 0.659 5.141 4.480 0.003 0.000 0.314 101 M C -0.897 175.349 176.300 -0.089 0.000 1.153 101 M CA -0.726 54.548 55.300 -0.044 0.000 0.924 101 M CB 1.813 34.393 32.600 -0.033 0.000 1.710 101 M HN 0.694 nan 8.290 nan 0.000 0.451 102 N N 0.748 119.381 118.700 -0.111 0.000 2.745 102 N HA 0.181 4.923 4.740 0.003 0.000 0.256 102 N C -0.568 174.857 175.510 -0.141 0.000 1.268 102 N CA -0.299 52.686 53.050 -0.109 0.000 0.887 102 N CB 2.280 40.733 38.487 -0.056 0.000 1.575 102 N HN 0.983 nan 8.380 nan 0.000 0.496 103 E N -0.174 119.930 120.200 -0.160 0.000 2.204 103 E HA -0.145 4.207 4.350 0.003 0.000 0.195 103 E C -0.375 176.177 176.600 -0.079 0.000 0.990 103 E CA 0.819 57.115 56.400 -0.172 0.000 0.821 103 E CB 0.104 29.721 29.700 -0.139 0.000 0.750 103 E HN 0.359 nan 8.360 nan 0.000 0.477 104 D N 0.257 120.643 120.400 -0.023 0.000 2.435 104 D HA -0.014 4.628 4.640 0.003 0.000 0.230 104 D C -0.011 176.386 176.300 0.162 0.000 1.215 104 D CA -0.225 53.807 54.000 0.055 0.000 0.947 104 D CB 0.047 40.892 40.800 0.076 0.000 1.048 104 D HN 0.156 nan 8.370 nan 0.000 0.512 105 c N 2.628 121.306 118.600 0.129 0.000 3.865 105 c HA 0.356 4.928 4.570 0.003 0.000 0.297 105 c C 0.608 174.807 174.090 0.181 0.000 1.758 105 c CA -0.686 55.768 56.329 0.208 0.000 1.778 105 c CB -1.232 41.309 42.510 0.053 0.000 3.158 105 c HN 0.452 nan 8.230 nan 0.000 0.598 106 L N 2.574 123.685 121.223 -0.187 0.000 2.384 106 L HA 0.409 4.751 4.340 0.003 0.000 0.258 106 L C -0.924 175.400 176.870 -0.911 0.000 1.266 106 L CA 0.522 55.044 54.840 -0.530 0.000 1.162 106 L CB -0.692 40.901 42.059 -0.777 0.000 1.375 106 L HN 0.383 nan 8.230 nan 0.000 0.420 107 Y N 1.570 121.873 120.300 0.005 0.000 2.576 107 Y HA 0.659 5.211 4.550 0.003 0.000 0.346 107 Y C -0.047 176.025 175.900 0.286 0.000 1.018 107 Y CA -1.246 56.916 58.100 0.103 0.000 1.050 107 Y CB 1.905 40.387 38.460 0.038 0.000 1.280 107 Y HN 0.173 nan 8.280 nan 0.000 0.474 108 L N -0.328 121.054 121.223 0.264 0.000 2.277 108 L HA 0.823 5.165 4.340 0.003 0.000 0.254 108 L C -1.549 175.359 176.870 0.062 0.000 1.044 108 L CA -1.250 53.646 54.840 0.094 0.000 0.842 108 L CB 1.887 43.824 42.059 -0.204 0.000 1.422 108 L HN 0.589 nan 8.230 nan 0.000 0.422 109 N N -1.134 117.629 118.700 0.105 0.000 2.242 109 N HA 0.793 5.535 4.740 0.003 0.000 0.292 109 N C -1.703 173.854 175.510 0.077 0.000 1.125 109 N CA -0.736 52.371 53.050 0.094 0.000 0.783 109 N CB 2.792 41.464 38.487 0.308 0.000 1.558 109 N HN 0.492 nan 8.380 nan 0.000 0.472 110 V N 1.658 121.521 119.914 -0.086 0.000 2.588 110 V HA 0.578 4.700 4.120 0.003 0.000 0.304 110 V C -1.310 174.790 176.094 0.011 0.000 1.042 110 V CA -0.612 61.694 62.300 0.010 0.000 0.877 110 V CB 0.885 32.506 31.823 -0.337 0.000 0.996 110 V HN 0.552 nan 8.190 nan 0.000 0.425 111 F N 4.163 124.307 119.950 0.323 0.000 2.529 111 F HA 0.860 5.389 4.527 0.004 0.000 0.320 111 F C 0.250 176.228 175.800 0.297 0.000 1.118 111 F CA -0.670 57.513 58.000 0.304 0.000 0.915 111 F CB 2.002 41.175 39.000 0.288 0.000 1.161 111 F HN 0.570 nan 8.300 nan 0.000 0.445 112 R N 1.419 122.167 120.500 0.414 0.000 2.764 112 R HA 0.692 5.034 4.340 0.003 0.000 0.270 112 R C -3.433 173.018 176.300 0.251 0.000 1.014 112 R CA -2.393 53.905 56.100 0.330 0.000 0.904 112 R CB 1.425 31.928 30.300 0.338 0.000 1.236 112 R HN 0.167 nan 8.270 nan 0.000 0.466 113 P HA 0.022 nan 4.420 nan 0.000 0.265 113 P C -0.520 176.862 177.300 0.137 0.000 1.193 113 P CA 0.194 63.383 63.100 0.147 0.000 0.765 113 P CB 0.743 32.517 31.700 0.123 0.000 0.823 114 A N 3.760 126.644 122.820 0.107 0.000 2.565 114 A HA 0.385 4.707 4.320 0.003 0.000 0.237 114 A C 1.597 179.232 177.584 0.084 0.000 1.053 114 A CA 0.800 52.890 52.037 0.088 0.000 0.755 114 A CB -1.328 17.707 19.000 0.059 0.000 0.980 114 A HN 0.892 nan 8.150 nan 0.000 0.506 115 G N 2.115 110.968 108.800 0.088 0.000 2.162 115 G HA2 -0.222 3.740 3.960 0.003 0.000 0.260 115 G HA3 -0.222 3.740 3.960 0.003 0.000 0.260 115 G C 0.467 175.419 174.900 0.087 0.000 0.976 115 G CA 0.568 45.714 45.100 0.078 0.000 0.655 115 G HN 1.229 nan 8.290 nan 0.000 0.533 116 T N 2.017 116.638 114.554 0.113 0.000 2.940 116 T HA 0.422 4.774 4.350 0.003 0.000 0.309 116 T C 0.578 175.336 174.700 0.095 0.000 1.056 116 T CA 0.310 62.475 62.100 0.109 0.000 1.137 116 T CB 1.108 70.062 68.868 0.143 0.000 0.976 116 T HN 0.173 nan 8.240 nan 0.000 0.547 117 K N 3.610 124.051 120.400 0.068 0.000 2.118 117 K HA 0.298 4.620 4.320 0.003 0.000 0.254 117 K C -1.594 175.028 176.600 0.037 0.000 0.961 117 K CA -2.690 53.624 56.287 0.046 0.000 0.876 117 K CB 1.220 33.740 32.500 0.032 0.000 1.077 117 K HN 0.215 nan 8.250 nan 0.000 0.440 118 P HA -0.182 nan 4.420 nan 0.000 0.222 118 P C 0.382 177.686 177.300 0.006 0.000 1.142 118 P CA 1.303 64.399 63.100 -0.006 0.000 0.788 118 P CB 0.250 31.921 31.700 -0.047 0.000 0.767 119 D N -0.670 119.735 120.400 0.010 0.000 2.340 119 D HA 0.056 4.697 4.640 0.003 0.000 0.220 119 D C 1.559 177.869 176.300 0.017 0.000 1.039 119 D CA 0.171 54.177 54.000 0.009 0.000 0.866 119 D CB -0.416 40.388 40.800 0.005 0.000 0.913 119 D HN 0.052 nan 8.370 nan 0.000 0.523 120 A N 1.437 124.275 122.820 0.030 0.000 2.070 120 A HA -0.150 4.172 4.320 0.003 0.000 0.220 120 A C 1.233 178.834 177.584 0.028 0.000 1.159 120 A CA 0.617 52.675 52.037 0.035 0.000 0.656 120 A CB -0.637 18.396 19.000 0.054 0.000 0.800 120 A HN 0.270 nan 8.150 nan 0.000 0.453 121 K N -0.861 119.555 120.400 0.027 0.000 3.278 121 K HA -0.166 4.156 4.320 0.003 0.000 0.270 121 K C -0.874 175.734 176.600 0.013 0.000 0.955 121 K CA 0.363 56.659 56.287 0.015 0.000 0.723 121 K CB -1.715 30.782 32.500 -0.004 0.000 1.382 121 K HN 0.568 nan 8.250 nan 0.000 0.461 122 L N 0.762 122.008 121.223 0.038 0.000 2.397 122 L HA 0.205 4.547 4.340 0.003 0.000 0.271 122 L C -1.748 175.139 176.870 0.028 0.000 1.148 122 L CA -2.159 52.704 54.840 0.039 0.000 0.825 122 L CB 0.144 42.250 42.059 0.078 0.000 1.117 122 L HN -0.058 nan 8.230 nan 0.000 0.456 123 P HA -0.002 nan 4.420 nan 0.000 0.265 123 P C -0.823 176.504 177.300 0.044 0.000 1.187 123 P CA -0.046 63.048 63.100 -0.011 0.000 0.766 123 P CB 0.568 32.229 31.700 -0.065 0.000 0.820 124 V N 4.709 124.657 119.914 0.057 0.000 2.435 124 V HA 0.394 4.516 4.120 0.003 0.000 0.290 124 V C 0.274 176.409 176.094 0.067 0.000 1.030 124 V CA -0.327 62.025 62.300 0.086 0.000 0.881 124 V CB 1.258 33.138 31.823 0.096 0.000 0.983 124 V HN 0.467 nan 8.190 nan 0.000 0.445 125 M N 4.777 124.414 119.600 0.061 0.000 2.167 125 M HA 0.528 5.010 4.480 0.003 0.000 0.333 125 M C -1.112 175.191 176.300 0.005 0.000 1.030 125 M CA -0.599 54.705 55.300 0.007 0.000 0.963 125 M CB 1.933 34.515 32.600 -0.030 0.000 1.589 125 M HN 0.344 nan 8.290 nan 0.000 0.431 126 V N 3.556 123.523 119.914 0.089 0.000 2.334 126 V HA 0.310 4.432 4.120 0.003 0.000 0.281 126 V C -0.747 175.376 176.094 0.050 0.000 1.016 126 V CA -0.629 61.666 62.300 -0.008 0.000 0.832 126 V CB 1.344 33.157 31.823 -0.018 0.000 0.999 126 V HN 0.845 nan 8.190 nan 0.000 0.439 127 W N 7.132 128.206 121.300 -0.376 0.000 2.316 127 W HA 0.622 5.284 4.660 0.003 0.000 0.311 127 W C -1.263 175.047 176.519 -0.348 0.000 1.217 127 W CA -0.710 56.327 57.345 -0.514 0.000 1.199 127 W CB 1.233 30.374 29.460 -0.530 0.000 1.202 127 W HN 0.427 nan 8.180 nan 0.000 0.528 128 I N 9.095 128.995 120.570 -1.116 0.000 2.411 128 I HA 0.075 4.247 4.170 0.003 0.000 0.284 128 I C -0.117 175.278 176.117 -1.204 0.000 1.012 128 I CA -1.060 59.705 61.300 -0.891 0.000 1.119 128 I CB 0.771 38.367 38.000 -0.673 0.000 1.261 128 I HN 0.316 nan 8.210 nan 0.000 0.448 129 Y N 3.955 123.836 120.300 -0.699 0.000 2.296 129 Y HA 0.673 5.225 4.550 0.003 0.000 0.343 129 Y C 0.964 176.757 175.900 -0.178 0.000 1.292 129 Y CA -1.021 56.752 58.100 -0.545 0.000 1.490 129 Y CB 0.364 38.655 38.460 -0.282 0.000 1.359 129 Y HN 0.602 nan 8.280 nan 0.000 0.599 130 G N -0.421 108.478 108.800 0.166 0.000 4.990 130 G HA2 0.256 4.218 3.960 0.003 0.000 0.221 130 G HA3 0.256 4.218 3.960 0.003 0.000 0.221 130 G C -0.074 174.904 174.900 0.129 0.000 0.986 130 G CA -0.279 44.907 45.100 0.144 0.000 1.002 130 G HN 1.087 nan 8.290 nan 0.000 0.531 131 G N 0.315 109.250 108.800 0.225 0.000 2.361 131 G HA2 0.560 4.522 3.960 0.003 0.000 0.260 131 G HA3 0.560 4.522 3.960 0.003 0.000 0.260 131 G C 1.213 176.149 174.900 0.060 0.000 1.261 131 G CA 0.606 45.811 45.100 0.176 0.000 0.897 131 G HN 0.918 nan 8.290 nan 0.000 0.499 132 A N 2.557 125.334 122.820 -0.072 0.000 2.024 132 A HA 0.044 4.366 4.320 0.003 0.000 0.220 132 A C 1.217 178.499 177.584 -0.504 0.000 1.164 132 A CA 1.053 52.891 52.037 -0.331 0.000 0.643 132 A CB -0.194 18.474 19.000 -0.553 0.000 0.806 132 A HN 0.607 nan 8.150 nan 0.000 0.451 133 F N -1.238 118.800 119.950 0.147 0.000 2.735 133 F HA 0.355 4.884 4.527 0.003 0.000 0.304 133 F C -0.042 175.788 175.800 0.050 0.000 1.119 133 F CA -0.810 57.234 58.000 0.075 0.000 1.280 133 F CB 0.264 39.282 39.000 0.031 0.000 0.994 133 F HN -0.162 nan 8.300 nan 0.000 0.520 134 V N 0.354 120.357 119.914 0.149 0.000 2.581 134 V HA 0.316 4.438 4.120 0.003 0.000 0.303 134 V C -1.016 175.115 176.094 0.061 0.000 1.041 134 V CA -1.170 61.175 62.300 0.075 0.000 0.907 134 V CB 2.112 33.963 31.823 0.047 0.000 0.994 134 V HN 0.139 nan 8.190 nan 0.000 0.442 135 Y N 2.317 122.567 120.300 -0.083 0.000 2.377 135 Y HA 0.710 5.262 4.550 0.003 0.000 0.339 135 Y C 0.720 176.511 175.900 -0.182 0.000 1.011 135 Y CA 0.164 58.204 58.100 -0.099 0.000 1.093 135 Y CB 1.908 40.329 38.460 -0.064 0.000 1.201 135 Y HN 0.812 nan 8.280 nan 0.000 0.455 136 G N 1.735 109.821 108.800 -1.189 0.000 2.227 136 G HA2 -0.137 3.825 3.960 0.003 0.000 0.168 136 G HA3 -0.137 3.825 3.960 0.003 0.000 0.168 136 G C 0.372 174.841 174.900 -0.717 0.000 1.006 136 G CA -0.024 44.455 45.100 -1.034 0.000 0.684 136 G HN 1.096 nan 8.290 nan 0.000 0.489 137 S N -0.615 114.615 115.700 -0.784 0.000 3.711 137 S HA -0.331 4.141 4.470 0.003 0.000 0.625 137 S C 2.192 176.464 174.600 -0.546 0.000 2.458 137 S CA 2.765 60.290 58.200 -1.125 0.000 4.059 137 S CB -1.486 61.342 63.200 -0.620 0.000 0.257 137 S HN 2.243 nan 8.310 nan 0.000 0.974 138 S N 1.701 117.324 115.700 -0.127 0.000 2.442 138 S HA 0.077 4.549 4.470 0.003 0.000 0.236 138 S C 1.814 176.296 174.600 -0.197 0.000 1.007 138 S CA 1.363 59.665 58.200 0.169 0.000 0.965 138 S CB -0.699 62.706 63.200 0.341 0.000 0.773 138 S HN 1.287 nan 8.310 nan 0.000 0.504 139 A N 1.413 123.847 122.820 -0.643 0.000 2.070 139 A HA 0.408 4.730 4.320 0.003 0.000 0.220 139 A C 2.295 179.391 177.584 -0.813 0.000 1.159 139 A CA 1.282 52.502 52.037 -1.363 0.000 0.656 139 A CB -1.055 17.382 19.000 -0.938 0.000 0.800 139 A HN 0.914 nan 8.150 nan 0.000 0.453 140 A N -2.168 120.297 122.820 -0.593 0.000 2.238 140 A HA 0.308 4.630 4.320 0.003 0.000 0.208 140 A C 0.386 177.422 177.584 -0.913 0.000 1.177 140 A CA 0.270 51.893 52.037 -0.690 0.000 0.804 140 A CB -0.313 18.196 19.000 -0.818 0.000 0.823 140 A HN 0.485 nan 8.150 nan 0.000 0.482 141 Y N 0.638 120.686 120.300 -0.419 0.000 2.480 141 Y HA 0.262 4.814 4.550 0.003 0.000 0.356 141 Y C -2.401 173.306 175.900 -0.322 0.000 0.922 141 Y CA -3.130 54.559 58.100 -0.686 0.000 1.146 141 Y CB 0.291 38.199 38.460 -0.920 0.000 1.185 141 Y HN 0.163 nan 8.280 nan 0.000 0.624 142 P HA 0.003 nan 4.420 nan 0.000 0.265 142 P C 0.981 177.911 177.300 -0.616 0.000 1.193 142 P CA 0.562 63.587 63.100 -0.125 0.000 0.765 142 P CB 1.472 33.226 31.700 0.090 0.000 0.823 143 G N 2.854 110.644 108.800 -1.683 0.000 2.985 143 G HA2 -0.124 3.838 3.960 0.003 0.000 0.209 143 G HA3 -0.124 3.838 3.960 0.003 0.000 0.209 143 G C 1.072 175.491 174.900 -0.802 0.000 1.165 143 G CA -0.089 43.929 45.100 -1.802 0.000 0.776 143 G HN 0.410 nan 8.290 nan 0.000 0.541 144 N N 1.504 119.927 118.700 -0.461 0.000 2.104 144 N HA -0.153 4.589 4.740 0.003 0.000 0.190 144 N C 2.537 177.973 175.510 -0.124 0.000 1.024 144 N CA 1.748 54.724 53.050 -0.124 0.000 0.853 144 N CB -0.125 38.351 38.487 -0.018 0.000 1.008 144 N HN 0.384 nan 8.380 nan 0.000 0.424 145 S N -0.488 115.097 115.700 -0.193 0.000 2.368 145 S HA -0.114 4.358 4.470 0.003 0.000 0.224 145 S C 1.799 176.249 174.600 -0.251 0.000 1.029 145 S CA 0.642 58.708 58.200 -0.223 0.000 0.988 145 S CB -0.817 62.198 63.200 -0.309 0.000 0.838 145 S HN 0.276 nan 8.310 nan 0.000 0.462 146 Y N 2.061 122.235 120.300 -0.209 0.000 2.145 146 Y HA -0.081 4.471 4.550 0.003 0.000 0.286 146 Y C 2.802 178.701 175.900 -0.002 0.000 1.145 146 Y CA 1.017 59.070 58.100 -0.079 0.000 1.148 146 Y CB -0.783 37.678 38.460 0.003 0.000 0.981 146 Y HN 0.101 nan 8.280 nan 0.000 0.507 147 V N 0.227 120.225 119.914 0.140 0.000 2.307 147 V HA -0.305 3.817 4.120 0.003 0.000 0.245 147 V C 2.374 178.525 176.094 0.097 0.000 1.045 147 V CA 2.131 64.526 62.300 0.159 0.000 1.024 147 V CB -0.586 31.347 31.823 0.183 0.000 0.651 147 V HN 0.326 nan 8.190 nan 0.000 0.449 148 K N 0.159 120.585 120.400 0.042 0.000 2.032 148 K HA -0.284 4.038 4.320 0.003 0.000 0.209 148 K C 2.185 178.791 176.600 0.009 0.000 1.048 148 K CA 2.142 58.441 56.287 0.020 0.000 0.927 148 K CB -0.114 32.380 32.500 -0.011 0.000 0.712 148 K HN 0.402 nan 8.250 nan 0.000 0.441 149 E N 0.709 120.899 120.200 -0.017 0.000 2.106 149 E HA -0.133 4.219 4.350 0.003 0.000 0.192 149 E C 1.830 178.446 176.600 0.027 0.000 0.984 149 E CA 1.747 58.133 56.400 -0.024 0.000 0.806 149 E CB -0.152 29.495 29.700 -0.088 0.000 0.750 149 E HN 0.417 nan 8.360 nan 0.000 0.458 150 S N -0.391 115.355 115.700 0.077 0.000 2.399 150 S HA -0.126 4.346 4.470 0.003 0.000 0.231 150 S C 2.089 176.733 174.600 0.074 0.000 1.022 150 S CA 1.073 59.331 58.200 0.098 0.000 0.983 150 S CB -0.507 62.780 63.200 0.144 0.000 0.803 150 S HN 0.327 nan 8.310 nan 0.000 0.480 151 I N 2.283 122.893 120.570 0.066 0.000 2.233 151 I HA -0.142 4.029 4.170 0.003 0.000 0.243 151 I C 2.315 178.454 176.117 0.038 0.000 1.093 151 I CA 1.199 62.532 61.300 0.055 0.000 1.380 151 I CB -0.593 37.439 38.000 0.054 0.000 1.067 151 I HN 0.251 nan 8.210 nan 0.000 0.413 152 N N 0.831 119.546 118.700 0.025 0.000 2.149 152 N HA -0.175 4.567 4.740 0.003 0.000 0.188 152 N C 1.755 177.273 175.510 0.013 0.000 1.019 152 N CA 1.487 54.544 53.050 0.012 0.000 0.857 152 N CB -0.318 38.166 38.487 -0.004 0.000 0.997 152 N HN 0.349 nan 8.380 nan 0.000 0.426 153 M N -0.908 118.704 119.600 0.021 0.000 2.557 153 M HA 0.071 4.553 4.480 0.003 0.000 0.259 153 M C 0.931 177.255 176.300 0.040 0.000 1.086 153 M CA 0.683 56.000 55.300 0.028 0.000 1.096 153 M CB 0.011 32.636 32.600 0.041 0.000 1.424 153 M HN 0.277 nan 8.290 nan 0.000 0.488 154 G N 1.214 110.039 108.800 0.043 0.000 2.160 154 G HA2 -0.259 3.703 3.960 0.003 0.000 0.251 154 G HA3 -0.259 3.703 3.960 0.003 0.000 0.251 154 G C 0.060 174.997 174.900 0.061 0.000 1.008 154 G CA 0.075 45.203 45.100 0.047 0.000 0.724 154 G HN 0.585 nan 8.290 nan 0.000 0.514 155 Q N 0.080 119.921 119.800 0.068 0.000 2.719 155 Q HA 0.194 4.536 4.340 0.003 0.000 0.376 155 Q C -2.557 173.483 176.000 0.067 0.000 0.856 155 Q CA -1.629 54.217 55.803 0.070 0.000 1.038 155 Q CB 2.038 30.834 28.738 0.096 0.000 1.418 155 Q HN 0.435 nan 8.270 nan 0.000 0.395 156 P HA -0.038 nan 4.420 nan 0.000 0.265 156 P C -0.171 177.186 177.300 0.096 0.000 1.193 156 P CA 0.304 63.458 63.100 0.090 0.000 0.765 156 P CB 1.110 32.861 31.700 0.085 0.000 0.823 157 V N 1.101 121.097 119.914 0.137 0.000 3.126 157 V HA 0.621 4.743 4.120 0.003 0.000 0.314 157 V C -0.408 175.810 176.094 0.207 0.000 1.138 157 V CA -1.096 61.295 62.300 0.152 0.000 1.034 157 V CB 1.999 33.924 31.823 0.170 0.000 1.075 157 V HN 0.230 nan 8.190 nan 0.000 0.442 158 V N 1.846 121.887 119.914 0.212 0.000 2.427 158 V HA 0.497 4.619 4.120 0.003 0.000 0.286 158 V C -0.604 175.696 176.094 0.343 0.000 1.034 158 V CA -0.206 62.257 62.300 0.271 0.000 0.893 158 V CB 1.306 33.255 31.823 0.210 0.000 0.982 158 V HN 0.810 nan 8.190 nan 0.000 0.452 159 F N 5.377 125.498 119.950 0.285 0.000 2.436 159 F HA 0.754 5.283 4.527 0.003 0.000 0.340 159 F C -0.428 175.601 175.800 0.381 0.000 1.113 159 F CA -0.398 57.789 58.000 0.312 0.000 1.022 159 F CB 1.596 40.772 39.000 0.293 0.000 1.128 159 F HN 0.249 nan 8.300 nan 0.000 0.466 160 V N 4.689 124.594 119.914 -0.014 0.000 2.656 160 V HA 0.554 4.676 4.120 0.003 0.000 0.307 160 V C -0.830 175.260 176.094 -0.006 0.000 1.051 160 V CA -0.698 61.666 62.300 0.108 0.000 0.893 160 V CB 1.906 33.747 31.823 0.030 0.000 0.999 160 V HN 0.870 nan 8.190 nan 0.000 0.426 161 S N 4.741 120.602 115.700 0.268 0.000 2.536 161 S HA 0.868 5.340 4.470 0.003 0.000 0.298 161 S C -0.925 173.799 174.600 0.206 0.000 1.083 161 S CA -0.736 57.635 58.200 0.285 0.000 0.995 161 S CB 1.938 65.482 63.200 0.573 0.000 1.058 161 S HN 0.494 nan 8.310 nan 0.000 0.488 162 I N 2.088 122.738 120.570 0.132 0.000 2.509 162 I HA 0.391 4.563 4.170 0.003 0.000 0.293 162 I C -0.707 175.564 176.117 0.257 0.000 1.020 162 I CA -0.883 60.452 61.300 0.058 0.000 1.088 162 I CB 2.026 39.910 38.000 -0.192 0.000 1.267 162 I HN 0.558 nan 8.210 nan 0.000 0.430 163 N N 4.617 123.549 118.700 0.386 0.000 2.524 163 N HA 0.486 5.228 4.740 0.003 0.000 0.283 163 N C -1.231 174.543 175.510 0.439 0.000 1.142 163 N CA -0.086 53.239 53.050 0.459 0.000 0.984 163 N CB 1.053 39.763 38.487 0.371 0.000 1.155 163 N HN 0.464 nan 8.380 nan 0.000 0.467 164 Y N -2.132 118.302 120.300 0.224 0.000 2.597 164 Y HA 0.546 5.098 4.550 0.003 0.000 0.340 164 Y C -0.569 175.429 175.900 0.164 0.000 1.097 164 Y CA -1.322 56.864 58.100 0.143 0.000 1.037 164 Y CB 0.911 39.381 38.460 0.016 0.000 1.305 164 Y HN 0.206 nan 8.280 nan 0.000 0.463 165 R N 1.772 122.361 120.500 0.149 0.000 2.389 165 R HA 0.502 4.844 4.340 0.003 0.000 0.295 165 R C -0.288 176.118 176.300 0.177 0.000 1.075 165 R CA 0.079 56.229 56.100 0.084 0.000 1.005 165 R CB 0.931 31.283 30.300 0.087 0.000 0.987 165 R HN 0.936 nan 8.270 nan 0.000 0.452 166 T N -0.720 113.951 114.554 0.196 0.000 2.938 166 T HA 0.755 5.107 4.350 0.003 0.000 0.285 166 T C 0.749 175.690 174.700 0.402 0.000 1.028 166 T CA -0.217 62.138 62.100 0.424 0.000 1.005 166 T CB 1.836 70.897 68.868 0.322 0.000 1.157 166 T HN 0.765 nan 8.240 nan 0.000 0.550 167 G N 1.457 110.528 108.800 0.451 0.000 2.569 167 G HA2 -0.163 3.799 3.960 0.003 0.000 0.259 167 G HA3 -0.163 3.799 3.960 0.003 0.000 0.259 167 G C -1.715 173.123 174.900 -0.102 0.000 1.263 167 G CA -0.089 45.138 45.100 0.212 0.000 0.928 167 G HN 0.746 nan 8.290 nan 0.000 0.572 168 P HA 0.026 nan 4.420 nan 0.000 0.223 168 P C 1.641 178.599 177.300 -0.569 0.000 1.151 168 P CA 1.603 63.886 63.100 -1.361 0.000 0.787 168 P CB -0.115 30.047 31.700 -2.563 0.000 0.788 169 F N 0.446 120.331 119.950 -0.108 0.000 2.259 169 F HA 0.093 4.621 4.527 0.003 0.000 0.298 169 F C 2.546 178.380 175.800 0.056 0.000 1.088 169 F CA 1.675 59.730 58.000 0.091 0.000 1.358 169 F CB -1.006 38.006 39.000 0.019 0.000 1.040 169 F HN -0.003 nan 8.300 nan 0.000 0.505 170 G N -2.472 106.399 108.800 0.118 0.000 3.062 170 G HA2 0.101 4.063 3.960 0.003 0.000 0.228 170 G HA3 0.101 4.063 3.960 0.003 0.000 0.228 170 G C 0.253 174.791 174.900 -0.603 0.000 1.094 170 G CA 0.080 45.062 45.100 -0.197 0.000 0.782 170 G HN 0.265 nan 8.290 nan 0.000 0.541 171 F N 0.083 120.061 119.950 0.048 0.000 2.605 171 F HA 0.344 4.873 4.527 0.004 0.000 0.391 171 F C 1.184 177.011 175.800 0.045 0.000 1.429 171 F CA -0.793 57.220 58.000 0.022 0.000 1.138 171 F CB 0.644 39.636 39.000 -0.013 0.000 1.198 171 F HN -0.019 nan 8.300 nan 0.000 0.516 172 L N 1.165 122.411 121.223 0.039 0.000 2.042 172 L HA 0.192 4.534 4.340 0.003 0.000 0.210 172 L C 1.561 178.508 176.870 0.129 0.000 1.076 172 L CA 2.209 57.022 54.840 -0.045 0.000 0.749 172 L CB -0.744 41.102 42.059 -0.355 0.000 0.893 172 L HN 0.463 nan 8.230 nan 0.000 0.432 173 G N -1.878 106.940 108.800 0.030 0.000 2.645 173 G HA2 0.277 4.239 3.960 0.003 0.000 0.239 173 G HA3 0.277 4.239 3.960 0.003 0.000 0.239 173 G C 0.487 175.254 174.900 -0.220 0.000 1.331 173 G CA -0.328 44.743 45.100 -0.047 0.000 0.890 173 G HN 1.686 nan 8.290 nan 0.000 0.572 174 G N -2.188 106.432 108.800 -0.300 0.000 2.746 174 G HA2 0.221 4.183 3.960 0.003 0.000 0.685 174 G HA3 0.221 4.183 3.960 0.003 0.000 0.685 174 G C 0.303 174.974 174.900 -0.381 0.000 1.350 174 G CA 0.667 45.444 45.100 -0.539 0.000 0.837 174 G HN 1.324 nan 8.290 nan 0.000 0.564 175 D N 0.121 120.311 120.400 -0.351 0.000 2.144 175 D HA 0.018 4.659 4.640 0.003 0.000 0.200 175 D C 2.720 178.908 176.300 -0.186 0.000 0.978 175 D CA 2.029 55.901 54.000 -0.212 0.000 0.833 175 D CB -0.381 40.324 40.800 -0.159 0.000 0.961 175 D HN 0.856 nan 8.370 nan 0.000 0.470 176 A N 1.070 123.755 122.820 -0.225 0.000 1.898 176 A HA -0.115 4.207 4.320 0.003 0.000 0.216 176 A C 2.200 179.714 177.584 -0.118 0.000 1.181 176 A CA 0.662 52.617 52.037 -0.136 0.000 0.620 176 A CB -0.423 18.517 19.000 -0.100 0.000 0.819 176 A HN 0.094 nan 8.150 nan 0.000 0.442 177 I N 0.363 120.842 120.570 -0.153 0.000 2.226 177 I HA -0.184 3.988 4.170 0.003 0.000 0.245 177 I C 2.490 178.545 176.117 -0.104 0.000 1.100 177 I CA 2.014 63.248 61.300 -0.111 0.000 1.374 177 I CB -1.772 36.158 38.000 -0.117 0.000 1.057 177 I HN 0.265 nan 8.210 nan 0.000 0.413 178 T N 1.300 115.788 114.554 -0.111 0.000 2.746 178 T HA -0.127 4.225 4.350 0.003 0.000 0.267 178 T C 2.050 176.708 174.700 -0.070 0.000 1.039 178 T CA 1.550 63.601 62.100 -0.081 0.000 1.142 178 T CB -0.304 68.514 68.868 -0.083 0.000 0.866 178 T HN 0.453 nan 8.240 nan 0.000 0.444 179 A N 1.632 124.408 122.820 -0.073 0.000 1.933 179 A HA -0.138 4.184 4.320 0.003 0.000 0.218 179 A C 2.140 179.690 177.584 -0.057 0.000 1.175 179 A CA 1.536 53.538 52.037 -0.057 0.000 0.628 179 A CB -0.529 18.439 19.000 -0.055 0.000 0.814 179 A HN 0.577 nan 8.150 nan 0.000 0.444 180 E N -1.575 118.583 120.200 -0.069 0.000 2.338 180 E HA 0.134 4.486 4.350 0.003 0.000 0.197 180 E C 1.173 177.706 176.600 -0.111 0.000 1.007 180 E CA 0.343 56.696 56.400 -0.078 0.000 0.849 180 E CB -0.223 29.430 29.700 -0.079 0.000 0.774 180 E HN 0.794 nan 8.360 nan 0.000 0.506 181 G N 1.763 110.494 108.800 -0.114 0.000 2.147 181 G HA2 -0.239 3.723 3.960 0.003 0.000 0.244 181 G HA3 -0.239 3.723 3.960 0.003 0.000 0.244 181 G C 0.283 174.987 174.900 -0.326 0.000 1.005 181 G CA 0.128 45.146 45.100 -0.136 0.000 0.713 181 G HN 0.173 nan 8.290 nan 0.000 0.515 182 N N 1.147 119.653 118.700 -0.324 0.000 2.380 182 N HA 0.150 4.892 4.740 0.003 0.000 0.255 182 N C 1.004 176.432 175.510 -0.136 0.000 1.158 182 N CA 0.786 53.525 53.050 -0.518 0.000 0.878 182 N CB 0.493 38.814 38.487 -0.277 0.000 1.138 182 N HN 0.738 nan 8.380 nan 0.000 0.509 183 T N -1.172 113.397 114.554 0.025 0.000 2.899 183 T HA 0.145 4.497 4.350 0.003 0.000 0.295 183 T C 0.737 175.594 174.700 0.262 0.000 1.033 183 T CA -0.400 61.773 62.100 0.123 0.000 1.084 183 T CB 0.808 69.724 68.868 0.080 0.000 0.979 183 T HN 0.165 nan 8.240 nan 0.000 0.532 184 N N -0.233 118.560 118.700 0.156 0.000 2.727 184 N HA -0.226 4.516 4.740 0.003 0.000 0.249 184 N C 1.174 176.682 175.510 -0.003 0.000 1.048 184 N CA 0.726 53.843 53.050 0.111 0.000 0.714 184 N CB -1.337 37.232 38.487 0.137 0.000 0.959 184 N HN 0.934 nan 8.380 nan 0.000 0.544 185 A N 0.060 122.844 122.820 -0.060 0.000 1.908 185 A HA -0.053 4.269 4.320 0.003 0.000 0.218 185 A C 2.306 179.782 177.584 -0.179 0.000 1.181 185 A CA 2.223 54.260 52.037 -0.001 0.000 0.627 185 A CB -0.753 18.270 19.000 0.037 0.000 0.818 185 A HN 0.531 nan 8.150 nan 0.000 0.445 186 G N -0.544 107.903 108.800 -0.588 0.000 2.432 186 G HA2 -0.127 3.835 3.960 0.003 0.000 0.219 186 G HA3 -0.127 3.835 3.960 0.003 0.000 0.219 186 G C 1.499 176.328 174.900 -0.118 0.000 1.135 186 G CA 0.942 45.839 45.100 -0.338 0.000 0.767 186 G HN 0.444 nan 8.290 nan 0.000 0.550 187 L N -0.601 120.535 121.223 -0.147 0.000 2.156 187 L HA 0.001 4.343 4.340 0.003 0.000 0.208 187 L C 2.651 179.395 176.870 -0.210 0.000 1.095 187 L CA 0.712 55.469 54.840 -0.139 0.000 0.770 187 L CB -0.439 41.527 42.059 -0.155 0.000 0.914 187 L HN 0.262 nan 8.230 nan 0.000 0.439 188 H N -0.169 118.797 119.070 -0.172 0.000 2.423 188 H HA -0.126 4.432 4.556 0.003 0.000 0.297 188 H C 1.660 176.956 175.328 -0.054 0.000 1.075 188 H CA 1.246 57.194 56.048 -0.168 0.000 1.342 188 H CB 0.155 29.695 29.762 -0.369 0.000 1.395 188 H HN 0.353 nan 8.280 nan 0.000 0.530 189 D N 0.925 121.387 120.400 0.103 0.000 2.104 189 D HA -0.146 4.496 4.640 0.003 0.000 0.194 189 D C 2.228 178.611 176.300 0.139 0.000 0.994 189 D CA 0.996 55.123 54.000 0.212 0.000 0.830 189 D CB -0.237 40.718 40.800 0.259 0.000 0.959 189 D HN 0.477 nan 8.370 nan 0.000 0.452 190 Q N -0.084 119.695 119.800 -0.036 0.000 2.084 190 Q HA -0.145 4.197 4.340 0.003 0.000 0.202 190 Q C 2.267 178.175 176.000 -0.154 0.000 0.978 190 Q CA 1.189 56.885 55.803 -0.179 0.000 0.844 190 Q CB -0.041 28.504 28.738 -0.320 0.000 0.898 190 Q HN 0.060 nan 8.270 nan 0.000 0.426 191 R N 1.176 121.615 120.500 -0.102 0.000 2.096 191 R HA -0.164 4.178 4.340 0.003 0.000 0.235 191 R C 2.010 178.276 176.300 -0.055 0.000 1.127 191 R CA 1.571 57.634 56.100 -0.063 0.000 0.968 191 R CB -0.029 30.243 30.300 -0.046 0.000 0.861 191 R HN -0.050 nan 8.270 nan 0.000 0.440 192 K N -0.528 119.879 120.400 0.013 0.000 2.097 192 K HA -0.000 4.322 4.320 0.003 0.000 0.206 192 K C 1.856 178.452 176.600 -0.005 0.000 1.049 192 K CA 1.779 58.113 56.287 0.079 0.000 0.933 192 K CB -0.780 31.881 32.500 0.268 0.000 0.717 192 K HN 0.297 nan 8.250 nan 0.000 0.442 193 G N 0.763 109.369 108.800 -0.322 0.000 2.418 193 G HA2 -0.210 3.752 3.960 0.003 0.000 0.217 193 G HA3 -0.210 3.752 3.960 0.003 0.000 0.217 193 G C 1.463 176.232 174.900 -0.218 0.000 1.158 193 G CA 0.999 45.683 45.100 -0.694 0.000 0.771 193 G HN 0.281 nan 8.290 nan 0.000 0.545 194 L N 0.069 121.206 121.223 -0.143 0.000 2.046 194 L HA -0.054 4.288 4.340 0.003 0.000 0.208 194 L C 2.881 179.733 176.870 -0.030 0.000 1.077 194 L CA 1.224 56.041 54.840 -0.038 0.000 0.747 194 L CB -0.475 41.586 42.059 0.004 0.000 0.896 194 L HN 0.298 nan 8.230 nan 0.000 0.432 195 E N -0.708 119.398 120.200 -0.155 0.000 2.085 195 E HA -0.290 4.062 4.350 0.003 0.000 0.194 195 E C 1.915 178.493 176.600 -0.036 0.000 0.994 195 E CA 1.676 57.851 56.400 -0.375 0.000 0.801 195 E CB -0.250 29.004 29.700 -0.744 0.000 0.743 195 E HN 0.510 nan 8.360 nan 0.000 0.453 196 W N 1.018 122.268 121.300 -0.083 0.000 2.358 196 W HA -0.227 4.435 4.660 0.003 0.000 0.303 196 W C 2.062 178.589 176.519 0.013 0.000 1.208 196 W CA 1.283 58.637 57.345 0.015 0.000 1.274 196 W CB -0.145 29.327 29.460 0.019 0.000 1.138 196 W HN -0.179 nan 8.180 nan 0.000 0.515 197 V N -0.246 119.847 119.914 0.298 0.000 2.295 197 V HA -0.330 3.792 4.120 0.003 0.000 0.246 197 V C 2.432 178.568 176.094 0.071 0.000 1.049 197 V CA 2.167 64.584 62.300 0.195 0.000 1.024 197 V CB -1.343 30.577 31.823 0.160 0.000 0.648 197 V HN 0.297 nan 8.190 nan 0.000 0.447 198 S N -0.389 115.369 115.700 0.095 0.000 2.370 198 S HA -0.237 4.234 4.470 0.003 0.000 0.226 198 S C 1.745 176.388 174.600 0.071 0.000 1.033 198 S CA 1.925 60.199 58.200 0.123 0.000 1.011 198 S CB -0.407 62.928 63.200 0.225 0.000 0.852 198 S HN 0.652 nan 8.310 nan 0.000 0.457 199 D N 0.576 120.999 120.400 0.038 0.000 2.183 199 D HA 0.048 4.690 4.640 0.003 0.000 0.203 199 D C 1.259 177.445 176.300 -0.190 0.000 0.969 199 D CA 0.967 54.942 54.000 -0.042 0.000 0.842 199 D CB -0.314 40.470 40.800 -0.027 0.000 0.957 199 D HN 0.557 nan 8.370 nan 0.000 0.484 200 N N -0.849 117.635 118.700 -0.360 0.000 2.193 200 N HA 0.103 4.845 4.740 0.003 0.000 0.210 200 N C 1.250 176.665 175.510 -0.159 0.000 1.215 200 N CA -0.190 52.586 53.050 -0.456 0.000 0.901 200 N CB 0.876 38.661 38.487 -1.170 0.000 1.060 200 N HN -0.098 nan 8.380 nan 0.000 0.508 201 I N 1.536 122.080 120.570 -0.043 0.000 2.614 201 I HA -0.026 4.146 4.170 0.003 0.000 0.258 201 I C 2.001 178.222 176.117 0.173 0.000 1.189 201 I CA 0.505 61.890 61.300 0.143 0.000 1.462 201 I CB -0.164 37.896 38.000 0.100 0.000 1.092 201 I HN 0.157 nan 8.210 nan 0.000 0.442 202 A N 0.281 123.140 122.820 0.066 0.000 2.024 202 A HA -0.206 4.116 4.320 0.003 0.000 0.220 202 A C 1.991 179.583 177.584 0.014 0.000 1.164 202 A CA 1.759 53.819 52.037 0.039 0.000 0.643 202 A CB -0.798 18.202 19.000 0.000 0.000 0.806 202 A HN 0.531 nan 8.150 nan 0.000 0.451 203 N N -0.976 117.704 118.700 -0.033 0.000 2.453 203 N HA -0.063 4.679 4.740 0.003 0.000 0.183 203 N C 0.535 175.847 175.510 -0.329 0.000 1.041 203 N CA 1.044 53.970 53.050 -0.207 0.000 0.900 203 N CB -0.317 37.955 38.487 -0.360 0.000 0.961 203 N HN 0.574 nan 8.380 nan 0.000 0.443 204 F N -0.598 119.297 119.950 -0.092 0.000 2.695 204 F HA 0.322 4.851 4.527 0.003 0.000 0.303 204 F C 1.700 177.505 175.800 0.009 0.000 1.091 204 F CA 0.072 58.026 58.000 -0.076 0.000 1.300 204 F CB 0.301 39.249 39.000 -0.086 0.000 1.071 204 F HN 0.021 nan 8.300 nan 0.000 0.578 205 G N 0.160 109.047 108.800 0.146 0.000 2.159 205 G HA2 -0.127 3.835 3.960 0.003 0.000 0.227 205 G HA3 -0.127 3.835 3.960 0.003 0.000 0.227 205 G C 0.521 175.492 174.900 0.118 0.000 0.986 205 G CA -0.336 44.833 45.100 0.116 0.000 0.651 205 G HN 0.704 nan 8.290 nan 0.000 0.523 206 G N -0.663 108.218 108.800 0.135 0.000 2.462 206 G HA2 0.513 4.475 3.960 0.003 0.000 0.319 206 G HA3 0.513 4.475 3.960 0.003 0.000 0.319 206 G C -1.005 173.935 174.900 0.067 0.000 1.171 206 G CA 0.069 45.233 45.100 0.108 0.000 0.920 206 G HN 0.176 nan 8.290 nan 0.000 0.499 207 D N 0.866 121.293 120.400 0.044 0.000 2.396 207 D HA 0.280 4.922 4.640 0.003 0.000 0.225 207 D C -1.044 175.268 176.300 0.021 0.000 1.121 207 D CA -2.324 51.683 54.000 0.012 0.000 0.853 207 D CB 1.952 42.736 40.800 -0.026 0.000 1.043 207 D HN 0.049 nan 8.370 nan 0.000 0.500 208 P HA -0.074 nan 4.420 nan 0.000 0.228 208 P C 0.104 177.456 177.300 0.086 0.000 1.151 208 P CA 0.664 63.809 63.100 0.075 0.000 0.770 208 P CB 0.562 32.301 31.700 0.065 0.000 0.786 209 D N -0.369 120.001 120.400 -0.050 0.000 2.340 209 D HA 0.065 4.707 4.640 0.003 0.000 0.217 209 D C 0.573 176.471 176.300 -0.669 0.000 1.081 209 D CA 0.470 54.309 54.000 -0.267 0.000 0.842 209 D CB 0.392 41.092 40.800 -0.165 0.000 0.934 209 D HN 0.268 nan 8.370 nan 0.000 0.511 210 K N 1.155 121.347 120.400 -0.347 0.000 2.865 210 K HA 0.288 4.610 4.320 0.003 0.000 0.215 210 K C -1.702 174.925 176.600 0.045 0.000 1.120 210 K CA -0.237 55.902 56.287 -0.246 0.000 1.037 210 K CB 1.203 33.588 32.500 -0.191 0.000 1.233 210 K HN -0.273 nan 8.250 nan 0.000 0.577 211 V N 4.396 124.505 119.914 0.325 0.000 2.540 211 V HA 0.479 4.601 4.120 0.003 0.000 0.302 211 V C -0.323 175.946 176.094 0.291 0.000 1.035 211 V CA -0.785 61.690 62.300 0.293 0.000 0.873 211 V CB 1.779 33.794 31.823 0.319 0.000 0.992 211 V HN 0.723 nan 8.190 nan 0.000 0.428 212 M N 6.944 126.642 119.600 0.163 0.000 2.294 212 M HA 0.671 5.153 4.480 0.003 0.000 0.335 212 M C -0.970 175.380 176.300 0.083 0.000 1.079 212 M CA -0.641 54.728 55.300 0.115 0.000 0.982 212 M CB 1.374 33.993 32.600 0.031 0.000 1.651 212 M HN 0.747 nan 8.290 nan 0.000 0.437 213 I N 2.676 123.263 120.570 0.027 0.000 2.460 213 I HA 0.794 4.966 4.170 0.003 0.000 0.298 213 I C -1.321 174.858 176.117 0.104 0.000 0.989 213 I CA -0.734 60.553 61.300 -0.021 0.000 1.173 213 I CB 1.365 39.174 38.000 -0.319 0.000 1.338 213 I HN 0.707 nan 8.210 nan 0.000 0.456 214 F N 2.740 122.584 119.950 -0.177 0.000 2.668 214 F HA 1.015 5.544 4.527 0.003 0.000 0.309 214 F C -0.432 175.140 175.800 -0.380 0.000 1.117 214 F CA -1.197 56.711 58.000 -0.153 0.000 0.951 214 F CB 1.235 40.245 39.000 0.017 0.000 1.323 214 F HN 0.888 nan 8.300 nan 0.000 0.451 215 G N 0.360 108.865 108.800 -0.490 0.000 2.495 215 G HA2 0.492 4.454 3.960 0.003 0.000 0.294 215 G HA3 0.492 4.454 3.960 0.003 0.000 0.294 215 G C -2.539 172.091 174.900 -0.449 0.000 1.397 215 G CA -0.733 43.691 45.100 -1.128 0.000 0.790 215 G HN 0.880 nan 8.290 nan 0.000 0.486 216 E N -0.075 119.891 120.200 -0.390 0.000 2.317 216 E HA 0.640 4.992 4.350 0.003 0.000 0.270 216 E C 0.696 177.310 176.600 0.022 0.000 0.885 216 E CA 0.327 56.743 56.400 0.026 0.000 0.760 216 E CB 2.219 32.093 29.700 0.290 0.000 1.227 216 E HN 1.074 nan 8.360 nan 0.000 0.434 217 S N 2.681 118.464 115.700 0.138 0.000 4.138 217 S HA -0.402 4.070 4.470 0.003 0.000 0.574 217 S C 1.483 176.125 174.600 0.070 0.000 1.895 217 S CA 2.564 60.922 58.200 0.262 0.000 4.239 217 S CB -1.598 61.774 63.200 0.288 0.000 0.264 217 S HN 1.001 nan 8.310 nan 0.000 0.489 218 A N 1.073 123.828 122.820 -0.109 0.000 2.070 218 A HA 0.225 4.547 4.320 0.003 0.000 0.220 218 A C 2.425 179.875 177.584 -0.224 0.000 1.159 218 A CA 2.170 53.932 52.037 -0.459 0.000 0.656 218 A CB -1.457 17.023 19.000 -0.867 0.000 0.800 218 A HN 1.510 nan 8.150 nan 0.000 0.453 219 G N -0.671 108.023 108.800 -0.178 0.000 2.403 219 G HA2 0.089 4.051 3.960 0.003 0.000 0.216 219 G HA3 0.089 4.051 3.960 0.003 0.000 0.216 219 G C 1.644 176.389 174.900 -0.259 0.000 1.154 219 G CA 1.110 46.028 45.100 -0.305 0.000 0.784 219 G HN 0.712 nan 8.290 nan 0.000 0.538 220 A N 0.559 123.295 122.820 -0.140 0.000 1.929 220 A HA 0.184 4.506 4.320 0.003 0.000 0.216 220 A C 2.408 179.992 177.584 -0.000 0.000 1.176 220 A CA 1.346 53.345 52.037 -0.064 0.000 0.628 220 A CB -0.297 18.727 19.000 0.040 0.000 0.816 220 A HN 0.350 nan 8.150 nan 0.000 0.444 221 M N -0.238 119.402 119.600 0.068 0.000 2.149 221 M HA -0.149 4.333 4.480 0.003 0.000 0.261 221 M C 2.370 178.832 176.300 0.270 0.000 1.064 221 M CA 1.734 57.152 55.300 0.198 0.000 1.102 221 M CB -0.359 32.406 32.600 0.275 0.000 1.369 221 M HN 0.400 nan 8.290 nan 0.000 0.408 222 S N 0.069 115.854 115.700 0.141 0.000 2.368 222 S HA -0.105 4.367 4.470 0.003 0.000 0.225 222 S C 1.947 176.506 174.600 -0.070 0.000 1.030 222 S CA 1.226 59.435 58.200 0.015 0.000 0.999 222 S CB -0.353 62.729 63.200 -0.196 0.000 0.844 222 S HN 0.256 nan 8.310 nan 0.000 0.459 223 V N 2.039 121.868 119.914 -0.142 0.000 2.343 223 V HA -0.217 3.905 4.120 0.003 0.000 0.247 223 V C 2.622 178.642 176.094 -0.122 0.000 1.051 223 V CA 1.709 63.890 62.300 -0.199 0.000 1.036 223 V CB -1.170 30.529 31.823 -0.208 0.000 0.654 223 V HN 0.544 nan 8.190 nan 0.000 0.451 224 A N -1.339 121.455 122.820 -0.043 0.000 1.933 224 A HA -0.242 4.080 4.320 0.003 0.000 0.218 224 A C 2.101 179.663 177.584 -0.037 0.000 1.175 224 A CA 1.672 53.708 52.037 -0.001 0.000 0.628 224 A CB -0.727 18.263 19.000 -0.017 0.000 0.814 224 A HN 0.680 nan 8.150 nan 0.000 0.444 225 H N -0.808 118.252 119.070 -0.016 0.000 2.462 225 H HA -0.035 4.523 4.556 0.003 0.000 0.292 225 H C 1.937 177.200 175.328 -0.107 0.000 1.049 225 H CA 1.351 57.359 56.048 -0.066 0.000 1.334 225 H CB 0.105 29.812 29.762 -0.092 0.000 1.404 225 H HN 0.507 nan 8.280 nan 0.000 0.544 226 Q N 0.684 120.466 119.800 -0.030 0.000 2.167 226 Q HA -0.054 4.288 4.340 0.003 0.000 0.202 226 Q C 2.627 178.674 176.000 0.078 0.000 0.970 226 Q CA 0.450 56.226 55.803 -0.046 0.000 0.855 226 Q CB -0.181 28.429 28.738 -0.214 0.000 0.911 226 Q HN 0.494 nan 8.270 nan 0.000 0.438 227 L N 0.625 121.872 121.223 0.039 0.000 2.141 227 L HA -0.094 4.248 4.340 0.003 0.000 0.209 227 L C 2.129 178.989 176.870 -0.016 0.000 1.094 227 L CA 0.906 55.824 54.840 0.131 0.000 0.763 227 L CB -0.367 41.767 42.059 0.124 0.000 0.908 227 L HN 0.233 nan 8.230 nan 0.000 0.437 228 I N -3.177 117.279 120.570 -0.191 0.000 3.928 228 I HA 0.329 4.501 4.170 0.003 0.000 0.335 228 I C 0.997 177.030 176.117 -0.140 0.000 1.325 228 I CA -0.592 60.553 61.300 -0.259 0.000 1.107 228 I CB -0.277 37.423 38.000 -0.499 0.000 1.014 228 I HN -0.057 nan 8.210 nan 0.000 0.400 229 A N 0.979 123.744 122.820 -0.091 0.000 2.540 229 A HA 0.123 4.445 4.320 0.003 0.000 0.239 229 A C 0.142 177.677 177.584 -0.082 0.000 1.061 229 A CA 0.237 52.169 52.037 -0.176 0.000 0.758 229 A CB -0.656 18.254 19.000 -0.151 0.000 0.991 229 A HN 0.539 nan 8.150 nan 0.000 0.502 230 Y N 0.107 120.388 120.300 -0.030 0.000 3.491 230 Y HA -0.243 4.309 4.550 0.003 0.000 0.215 230 Y C 1.597 177.476 175.900 -0.034 0.000 1.219 230 Y CA 1.592 59.680 58.100 -0.020 0.000 1.485 230 Y CB -1.818 36.635 38.460 -0.011 0.000 1.450 230 Y HN 2.141 nan 8.280 nan 0.000 0.603 231 G N -1.463 107.354 108.800 0.028 0.000 2.198 231 G HA2 0.122 4.084 3.960 0.003 0.000 0.260 231 G HA3 0.122 4.084 3.960 0.003 0.000 0.260 231 G C 1.202 176.084 174.900 -0.030 0.000 1.025 231 G CA 1.030 46.124 45.100 -0.010 0.000 0.769 231 G HN 2.070 nan 8.290 nan 0.000 0.507 232 G N -1.108 107.680 108.800 -0.020 0.000 2.159 232 G HA2 -0.086 3.876 3.960 0.003 0.000 0.227 232 G HA3 -0.086 3.876 3.960 0.003 0.000 0.227 232 G C -0.036 174.851 174.900 -0.020 0.000 0.986 232 G CA 0.734 45.813 45.100 -0.035 0.000 0.651 232 G HN 1.358 nan 8.290 nan 0.000 0.523 233 D N 1.402 121.824 120.400 0.036 0.000 2.411 233 D HA 0.347 4.989 4.640 0.003 0.000 0.225 233 D C 1.138 177.455 176.300 0.028 0.000 1.156 233 D CA -0.411 53.596 54.000 0.012 0.000 0.874 233 D CB 0.052 40.865 40.800 0.022 0.000 1.034 233 D HN 0.294 nan 8.370 nan 0.000 0.502 234 N N 2.089 120.738 118.700 -0.086 0.000 2.376 234 N HA -0.003 4.739 4.740 0.003 0.000 0.249 234 N C -0.401 175.008 175.510 -0.168 0.000 1.140 234 N CA -0.468 52.482 53.050 -0.168 0.000 0.870 234 N CB -0.042 38.093 38.487 -0.588 0.000 1.124 234 N HN 0.263 nan 8.380 nan 0.000 0.505 235 T N -2.441 112.068 114.554 -0.076 0.000 2.929 235 T HA 0.410 4.762 4.350 0.003 0.000 0.284 235 T C -0.981 173.759 174.700 0.067 0.000 1.014 235 T CA -0.707 61.370 62.100 -0.038 0.000 1.051 235 T CB 1.643 70.478 68.868 -0.055 0.000 1.028 235 T HN 0.206 nan 8.240 nan 0.000 0.485 236 Y N 1.516 121.779 120.300 -0.061 0.000 2.322 236 Y HA 0.352 4.904 4.550 0.003 0.000 0.324 236 Y C 0.089 175.971 175.900 -0.030 0.000 1.027 236 Y CA -1.461 56.618 58.100 -0.035 0.000 1.179 236 Y CB 0.321 38.778 38.460 -0.006 0.000 1.136 236 Y HN 1.060 nan 8.280 nan 0.000 0.449 237 N N 4.482 123.006 118.700 -0.294 0.000 2.727 237 N HA -0.239 4.503 4.740 0.003 0.000 0.249 237 N C 0.951 176.340 175.510 -0.201 0.000 1.048 237 N CA 1.062 53.922 53.050 -0.318 0.000 0.714 237 N CB -0.938 37.227 38.487 -0.537 0.000 0.959 237 N HN 1.348 nan 8.380 nan 0.000 0.544 238 G N -0.747 107.979 108.800 -0.123 0.000 2.268 238 G HA2 -0.370 3.592 3.960 0.003 0.000 0.240 238 G HA3 -0.370 3.592 3.960 0.003 0.000 0.240 238 G C 0.085 174.949 174.900 -0.060 0.000 1.010 238 G CA 0.653 45.704 45.100 -0.082 0.000 0.618 238 G HN 0.475 nan 8.290 nan 0.000 0.516 239 K N 1.300 121.665 120.400 -0.058 0.000 2.156 239 K HA 0.466 4.788 4.320 0.003 0.000 0.271 239 K C 0.253 176.851 176.600 -0.004 0.000 0.995 239 K CA -0.697 55.584 56.287 -0.010 0.000 0.890 239 K CB 0.471 32.977 32.500 0.011 0.000 1.073 239 K HN 0.149 nan 8.250 nan 0.000 0.454 240 K N 4.262 124.642 120.400 -0.033 0.000 2.368 240 K HA 0.044 4.366 4.320 0.003 0.000 0.282 240 K C 1.040 177.522 176.600 -0.196 0.000 1.035 240 K CA -0.043 56.133 56.287 -0.186 0.000 0.973 240 K CB 0.687 32.999 32.500 -0.312 0.000 0.957 240 K HN 0.570 nan 8.250 nan 0.000 0.474 241 L N 2.967 124.041 121.223 -0.248 0.000 2.217 241 L HA -0.025 4.317 4.340 0.003 0.000 0.211 241 L C 0.427 177.266 176.870 -0.053 0.000 1.107 241 L CA 0.868 55.659 54.840 -0.081 0.000 0.783 241 L CB -0.150 41.925 42.059 0.027 0.000 0.919 241 L HN 0.584 nan 8.230 nan 0.000 0.442 242 F N -4.857 114.910 119.950 -0.305 0.000 2.713 242 F HA 0.420 4.949 4.527 0.003 0.000 0.311 242 F C 0.033 175.507 175.800 -0.542 0.000 1.141 242 F CA -1.124 56.713 58.000 -0.273 0.000 0.939 242 F CB 0.882 39.836 39.000 -0.077 0.000 1.325 242 F HN -0.154 nan 8.300 nan 0.000 0.453 243 H N -0.559 118.644 119.070 0.221 0.000 3.398 243 H HA 0.499 5.057 4.556 0.003 0.000 0.260 243 H C -0.376 174.940 175.328 -0.019 0.000 1.189 243 H CA 0.282 56.386 56.048 0.092 0.000 1.145 243 H CB 0.766 30.613 29.762 0.142 0.000 1.599 243 H HN 0.793 nan 8.280 nan 0.000 0.615 244 S N -0.296 115.499 115.700 0.159 0.000 2.615 244 S HA 0.843 5.315 4.470 0.003 0.000 0.268 244 S C -1.357 173.370 174.600 0.213 0.000 1.146 244 S CA -0.455 57.777 58.200 0.052 0.000 0.818 244 S CB 1.869 64.846 63.200 -0.371 0.000 1.111 244 S HN 0.340 nan 8.310 nan 0.000 0.465 245 A N 0.476 123.475 122.820 0.298 0.000 2.594 245 A HA 0.858 5.180 4.320 0.003 0.000 0.295 245 A C -1.521 176.160 177.584 0.162 0.000 1.071 245 A CA -0.806 51.329 52.037 0.162 0.000 0.685 245 A CB 1.125 20.151 19.000 0.044 0.000 1.285 245 A HN 0.944 nan 8.150 nan 0.000 0.405 246 I N 1.000 121.606 120.570 0.060 0.000 2.498 246 I HA 0.421 4.593 4.170 0.003 0.000 0.290 246 I C -1.514 174.643 176.117 0.067 0.000 1.032 246 I CA -0.642 60.639 61.300 -0.031 0.000 1.073 246 I CB 2.030 39.849 38.000 -0.303 0.000 1.251 246 I HN 0.440 nan 8.210 nan 0.000 0.426 247 L N 6.234 127.511 121.223 0.090 0.000 2.342 247 L HA 0.406 4.748 4.340 0.003 0.000 0.276 247 L C -0.408 176.584 176.870 0.202 0.000 0.997 247 L CA -0.207 54.687 54.840 0.090 0.000 0.838 247 L CB 1.488 43.552 42.059 0.008 0.000 1.224 247 L HN 0.479 nan 8.230 nan 0.000 0.416 248 Q N 2.131 122.092 119.800 0.268 0.000 2.390 248 Q HA 0.406 4.748 4.340 0.003 0.000 0.249 248 Q C -0.097 176.070 176.000 0.278 0.000 0.996 248 Q CA -0.433 55.611 55.803 0.401 0.000 0.899 248 Q CB 1.092 30.140 28.738 0.517 0.000 1.216 248 Q HN 0.680 nan 8.270 nan 0.000 0.465 249 S N 1.229 117.080 115.700 0.251 0.000 3.608 249 S HA -0.145 4.327 4.470 0.003 0.000 0.382 249 S C -0.023 174.817 174.600 0.400 0.000 0.945 249 S CA 0.437 58.801 58.200 0.273 0.000 1.256 249 S CB -1.177 62.147 63.200 0.208 0.000 0.913 249 S HN 0.983 nan 8.310 nan 0.000 0.518 250 G N -1.225 107.754 108.800 0.298 0.000 2.556 250 G HA2 0.729 4.691 3.960 0.003 0.000 0.294 250 G HA3 0.729 4.691 3.960 0.003 0.000 0.294 250 G C -0.467 174.492 174.900 0.099 0.000 1.516 250 G CA 0.310 45.563 45.100 0.254 0.000 0.824 250 G HN 1.023 nan 8.290 nan 0.000 0.535 251 G N -0.246 108.583 108.800 0.049 0.000 2.731 251 G HA2 0.870 4.832 3.960 0.003 0.000 0.309 251 G HA3 0.870 4.832 3.960 0.003 0.000 0.309 251 G C -3.104 171.800 174.900 0.008 0.000 1.273 251 G CA -0.747 44.328 45.100 -0.042 0.000 0.798 251 G HN 0.648 nan 8.290 nan 0.000 0.509 252 P HA 0.297 nan 4.420 nan 0.000 0.270 252 P C -0.509 176.890 177.300 0.165 0.000 1.223 252 P CA -0.027 63.109 63.100 0.060 0.000 0.785 252 P CB 1.184 33.002 31.700 0.198 0.000 0.923 253 L N 3.053 124.367 121.223 0.151 0.000 2.334 253 L HA 0.324 4.666 4.340 0.003 0.000 0.275 253 L C -1.023 175.600 176.870 -0.412 0.000 1.036 253 L CA -2.028 52.798 54.840 -0.023 0.000 0.807 253 L CB 2.031 44.196 42.059 0.177 0.000 1.231 253 L HN 0.274 nan 8.230 nan 0.000 0.438 254 P HA -0.055 nan 4.420 nan 0.000 0.245 254 P C -0.280 176.439 177.300 -0.969 0.000 1.212 254 P CA 0.286 62.489 63.100 -1.495 0.000 0.774 254 P CB 0.060 30.546 31.700 -2.023 0.000 0.999 255 Y N 1.125 121.150 120.300 -0.458 0.000 2.480 255 Y HA 0.020 4.573 4.550 0.003 0.000 0.338 255 Y C 2.302 178.030 175.900 -0.286 0.000 1.220 255 Y CA 0.469 58.355 58.100 -0.357 0.000 1.430 255 Y CB 0.112 38.449 38.460 -0.205 0.000 1.311 255 Y HN 0.139 nan 8.280 nan 0.000 0.575 256 H N -0.385 118.761 119.070 0.126 0.000 2.893 256 H HA 0.217 4.775 4.556 0.003 0.000 0.270 256 H C -0.712 174.653 175.328 0.062 0.000 1.095 256 H CA 0.090 56.177 56.048 0.065 0.000 1.186 256 H CB 0.415 30.209 29.762 0.053 0.000 1.562 256 H HN 0.680 nan 8.280 nan 0.000 0.536 257 D N -0.027 120.430 120.400 0.095 0.000 2.664 257 D HA 0.109 4.751 4.640 0.003 0.000 0.292 257 D C -0.368 175.893 176.300 -0.066 0.000 1.214 257 D CA -0.904 53.120 54.000 0.041 0.000 0.932 257 D CB 0.638 41.482 40.800 0.073 0.000 1.420 257 D HN -0.175 nan 8.370 nan 0.000 0.471 258 S N -0.038 115.597 115.700 -0.108 0.000 3.864 258 S HA 0.234 4.706 4.470 0.003 0.000 0.202 258 S C 0.350 174.793 174.600 -0.261 0.000 1.402 258 S CA -0.350 57.724 58.200 -0.210 0.000 1.072 258 S CB -0.837 62.272 63.200 -0.153 0.000 1.383 258 S HN 0.451 nan 8.310 nan 0.000 0.458 259 S N 1.884 117.398 115.700 -0.311 0.000 2.669 259 S HA 0.714 5.186 4.470 0.003 0.000 0.270 259 S C 0.258 174.616 174.600 -0.403 0.000 1.225 259 S CA -0.554 57.508 58.200 -0.230 0.000 0.991 259 S CB 0.775 63.981 63.200 0.011 0.000 0.987 259 S HN 0.641 nan 8.310 nan 0.000 0.552 260 S N 0.519 116.070 115.700 -0.249 0.000 2.671 260 S HA 0.587 5.059 4.470 0.003 0.000 0.277 260 S C -0.766 173.704 174.600 -0.217 0.000 1.165 260 S CA -0.857 57.185 58.200 -0.264 0.000 0.822 260 S CB 0.619 63.647 63.200 -0.287 0.000 1.150 260 S HN 0.541 nan 8.310 nan 0.000 0.479 261 V N 1.994 121.769 119.914 -0.232 0.000 2.788 261 V HA 0.475 4.597 4.120 0.003 0.000 0.307 261 V C 1.364 177.158 176.094 -0.500 0.000 1.069 261 V CA 2.049 64.141 62.300 -0.347 0.000 1.173 261 V CB -0.136 31.562 31.823 -0.209 0.000 0.925 261 V HN 1.820 nan 8.190 nan 0.000 0.492 262 G N 6.016 114.311 108.800 -0.843 0.000 2.782 262 G HA2 -0.140 3.821 3.960 0.003 0.000 0.228 262 G HA3 -0.140 3.821 3.960 0.003 0.000 0.228 262 G C -1.462 172.915 174.900 -0.870 0.000 1.372 262 G CA -0.075 44.428 45.100 -0.996 0.000 0.862 262 G HN 0.637 nan 8.290 nan 0.000 0.547 263 P HA 0.098 nan 4.420 nan 0.000 0.233 263 P C 0.023 177.033 177.300 -0.484 0.000 1.167 263 P CA 1.223 63.683 63.100 -1.066 0.000 0.770 263 P CB 0.196 31.547 31.700 -0.583 0.000 0.837 264 D N -0.189 120.028 120.400 -0.305 0.000 2.350 264 D HA 0.341 4.982 4.640 0.003 0.000 0.238 264 D C 0.410 176.631 176.300 -0.131 0.000 0.989 264 D CA -0.820 53.083 54.000 -0.161 0.000 0.921 264 D CB 2.098 42.840 40.800 -0.096 0.000 1.297 264 D HN -0.072 nan 8.370 nan 0.000 0.490 265 I N 1.309 121.827 120.570 -0.087 0.000 2.588 265 I HA -0.104 4.068 4.170 0.003 0.000 0.283 265 I C 1.996 178.071 176.117 -0.071 0.000 1.119 265 I CA 0.075 61.326 61.300 -0.082 0.000 1.419 265 I CB 1.010 38.984 38.000 -0.043 0.000 1.394 265 I HN 0.389 nan 8.210 nan 0.000 0.562 266 S N 5.696 121.288 115.700 -0.180 0.000 2.368 266 S HA -0.288 4.184 4.470 0.003 0.000 0.225 266 S C 1.911 176.433 174.600 -0.130 0.000 1.030 266 S CA 0.916 58.913 58.200 -0.340 0.000 0.999 266 S CB -0.591 61.957 63.200 -1.087 0.000 0.844 266 S HN 0.765 nan 8.310 nan 0.000 0.459 267 Y N 3.525 123.749 120.300 -0.126 0.000 2.128 267 Y HA -0.204 4.348 4.550 0.003 0.000 0.284 267 Y C 2.609 178.529 175.900 0.034 0.000 1.154 267 Y CA 1.968 60.094 58.100 0.043 0.000 1.149 267 Y CB -0.625 37.819 38.460 -0.026 0.000 0.976 267 Y HN 0.381 nan 8.280 nan 0.000 0.505 268 N N 0.201 118.970 118.700 0.114 0.000 2.120 268 N HA -0.199 4.543 4.740 0.003 0.000 0.188 268 N C 1.776 177.205 175.510 -0.135 0.000 1.024 268 N CA 1.303 54.350 53.050 -0.005 0.000 0.852 268 N CB -0.073 38.426 38.487 0.019 0.000 1.003 268 N HN 0.315 nan 8.380 nan 0.000 0.424 269 R N 0.274 120.706 120.500 -0.113 0.000 2.073 269 R HA -0.109 4.233 4.340 0.003 0.000 0.234 269 R C 2.108 178.168 176.300 -0.400 0.000 1.134 269 R CA 0.711 56.638 56.100 -0.289 0.000 0.952 269 R CB -1.480 28.823 30.300 0.006 0.000 0.850 269 R HN 0.336 nan 8.270 nan 0.000 0.433 270 F N 1.696 121.524 119.950 -0.203 0.000 2.134 270 F HA -0.096 4.433 4.527 0.003 0.000 0.299 270 F C 2.246 177.902 175.800 -0.240 0.000 1.097 270 F CA 1.198 59.125 58.000 -0.121 0.000 1.264 270 F CB -0.402 38.528 39.000 -0.116 0.000 1.001 270 F HN 0.043 nan 8.300 nan 0.000 0.479 271 A N -0.043 122.541 122.820 -0.394 0.000 1.902 271 A HA -0.269 4.053 4.320 0.003 0.000 0.217 271 A C 2.288 179.666 177.584 -0.342 0.000 1.181 271 A CA 1.821 53.582 52.037 -0.459 0.000 0.623 271 A CB -1.059 17.673 19.000 -0.447 0.000 0.818 271 A HN 0.615 nan 8.150 nan 0.000 0.443 272 Q N -1.656 117.951 119.800 -0.322 0.000 2.084 272 Q HA -0.208 4.134 4.340 0.003 0.000 0.202 272 Q C 1.737 177.627 176.000 -0.183 0.000 0.978 272 Q CA 1.818 57.465 55.803 -0.260 0.000 0.844 272 Q CB -0.245 28.302 28.738 -0.319 0.000 0.898 272 Q HN 0.732 nan 8.270 nan 0.000 0.426 273 Y N -0.474 119.745 120.300 -0.135 0.000 2.421 273 Y HA 0.027 4.579 4.550 0.003 0.000 0.292 273 Y C 2.125 177.901 175.900 -0.206 0.000 1.136 273 Y CA 0.717 58.741 58.100 -0.126 0.000 1.255 273 Y CB -0.609 37.811 38.460 -0.066 0.000 0.991 273 Y HN 0.230 nan 8.280 nan 0.000 0.552 274 A N -0.579 122.109 122.820 -0.221 0.000 2.208 274 A HA 0.384 4.706 4.320 0.003 0.000 0.209 274 A C 2.052 179.549 177.584 -0.145 0.000 1.161 274 A CA 0.914 52.793 52.037 -0.264 0.000 0.782 274 A CB -0.917 17.788 19.000 -0.491 0.000 0.816 274 A HN 0.578 nan 8.150 nan 0.000 0.477 275 G N -2.038 106.697 108.800 -0.109 0.000 2.132 275 G HA2 -0.230 3.732 3.960 0.003 0.000 0.234 275 G HA3 -0.230 3.732 3.960 0.003 0.000 0.234 275 G C 0.133 174.986 174.900 -0.078 0.000 0.989 275 G CA -0.023 45.036 45.100 -0.068 0.000 0.676 275 G HN 0.570 nan 8.290 nan 0.000 0.522 276 c N 0.347 118.879 118.600 -0.114 0.000 2.398 276 c HA 0.592 5.163 4.570 0.003 0.000 0.364 276 c C 0.674 174.719 174.090 -0.076 0.000 1.219 276 c CA -0.295 55.979 56.329 -0.093 0.000 2.312 276 c CB 1.297 43.734 42.510 -0.121 0.000 2.428 276 c HN 0.595 nan 8.230 nan 0.000 0.564 277 D N 0.682 121.053 120.400 -0.048 0.000 2.325 277 D HA 0.160 4.802 4.640 0.003 0.000 0.251 277 D C 1.174 177.454 176.300 -0.032 0.000 1.196 277 D CA -0.047 53.932 54.000 -0.036 0.000 0.866 277 D CB 0.865 41.652 40.800 -0.021 0.000 1.101 277 D HN 0.704 nan 8.370 nan 0.000 0.476 278 T N -0.165 114.366 114.554 -0.038 0.000 3.148 278 T HA -0.052 4.300 4.350 0.003 0.000 0.253 278 T C 1.400 176.097 174.700 -0.005 0.000 1.134 278 T CA 0.480 62.566 62.100 -0.023 0.000 1.051 278 T CB -0.287 68.556 68.868 -0.042 0.000 0.959 278 T HN 0.274 nan 8.240 nan 0.000 0.525 279 S N 0.188 115.883 115.700 -0.008 0.000 2.575 279 S HA 0.601 5.073 4.470 0.003 0.000 0.215 279 S C 1.085 175.685 174.600 0.001 0.000 0.966 279 S CA -0.308 57.890 58.200 -0.003 0.000 0.911 279 S CB -0.167 63.030 63.200 -0.006 0.000 0.780 279 S HN 0.722 nan 8.310 nan 0.000 0.514 280 A N 2.469 125.291 122.820 0.004 0.000 2.280 280 A HA 0.654 4.976 4.320 0.003 0.000 0.268 280 A C 0.806 178.398 177.584 0.013 0.000 1.111 280 A CA -0.088 51.954 52.037 0.007 0.000 0.814 280 A CB -0.046 18.959 19.000 0.008 0.000 1.093 280 A HN 0.695 nan 8.150 nan 0.000 0.498 281 S N -0.408 115.299 115.700 0.011 0.000 2.589 281 S HA 0.381 4.853 4.470 0.003 0.000 0.265 281 S C 1.298 175.909 174.600 0.018 0.000 1.342 281 S CA -0.081 58.124 58.200 0.008 0.000 1.005 281 S CB 0.713 63.914 63.200 0.003 0.000 0.909 281 S HN 1.656 nan 8.310 nan 0.000 0.555 282 A N 1.956 124.778 122.820 0.003 0.000 1.883 282 A HA -0.155 4.167 4.320 0.003 0.000 0.217 282 A C 2.038 179.630 177.584 0.013 0.000 1.186 282 A CA 2.010 54.044 52.037 -0.005 0.000 0.624 282 A CB -1.451 17.508 19.000 -0.067 0.000 0.822 282 A HN 0.846 nan 8.150 nan 0.000 0.444 283 N N 0.360 119.061 118.700 0.002 0.000 2.166 283 N HA -0.101 4.641 4.740 0.003 0.000 0.186 283 N C 1.118 176.647 175.510 0.032 0.000 1.019 283 N CA 1.533 54.590 53.050 0.013 0.000 0.856 283 N CB -0.375 38.114 38.487 0.003 0.000 0.993 283 N HN 0.465 nan 8.380 nan 0.000 0.426 284 D N -0.898 119.519 120.400 0.029 0.000 2.149 284 D HA -0.081 4.561 4.640 0.003 0.000 0.201 284 D C 2.008 178.334 176.300 0.043 0.000 0.972 284 D CA 1.383 55.401 54.000 0.030 0.000 0.835 284 D CB -0.607 40.205 40.800 0.019 0.000 0.966 284 D HN 0.423 nan 8.370 nan 0.000 0.476 285 T N -0.687 113.905 114.554 0.063 0.000 2.788 285 T HA -0.157 4.195 4.350 0.003 0.000 0.268 285 T C 1.958 176.714 174.700 0.092 0.000 1.044 285 T CA 0.699 62.842 62.100 0.072 0.000 1.139 285 T CB -0.464 68.487 68.868 0.139 0.000 0.867 285 T HN 0.067 nan 8.240 nan 0.000 0.454 286 L N 1.619 122.926 121.223 0.140 0.000 2.109 286 L HA 0.169 4.511 4.340 0.003 0.000 0.207 286 L C 2.579 179.527 176.870 0.129 0.000 1.086 286 L CA 1.927 56.855 54.840 0.147 0.000 0.760 286 L CB -0.849 41.284 42.059 0.123 0.000 0.910 286 L HN 0.455 nan 8.230 nan 0.000 0.437 287 E N -1.332 118.921 120.200 0.089 0.000 2.110 287 E HA -0.276 4.075 4.350 0.003 0.000 0.193 287 E C 2.357 178.998 176.600 0.068 0.000 0.988 287 E CA 1.418 57.862 56.400 0.075 0.000 0.804 287 E CB -0.352 29.377 29.700 0.048 0.000 0.745 287 E HN 0.660 nan 8.360 nan 0.000 0.458 288 c N 0.385 119.014 118.600 0.049 0.000 2.429 288 c HA -0.068 4.504 4.570 0.003 0.000 0.277 288 c C 2.551 176.664 174.090 0.037 0.000 1.262 288 c CA 0.671 57.015 56.329 0.026 0.000 1.733 288 c CB -1.140 41.368 42.510 -0.003 0.000 2.010 288 c HN 0.523 nan 8.230 nan 0.000 0.483 289 L N 0.206 121.466 121.223 0.061 0.000 2.083 289 L HA -0.086 4.256 4.340 0.003 0.000 0.209 289 L C 2.945 179.964 176.870 0.248 0.000 1.083 289 L CA 1.489 56.405 54.840 0.127 0.000 0.752 289 L CB -0.671 41.463 42.059 0.125 0.000 0.899 289 L HN 0.322 nan 8.230 nan 0.000 0.433 290 R N -0.367 120.281 120.500 0.248 0.000 2.280 290 R HA -0.074 4.268 4.340 0.003 0.000 0.207 290 R C 2.278 178.622 176.300 0.073 0.000 1.043 290 R CA 1.211 57.405 56.100 0.158 0.000 1.006 290 R CB -0.093 30.293 30.300 0.142 0.000 0.885 290 R HN 0.436 nan 8.270 nan 0.000 0.467 291 S N -0.355 115.385 115.700 0.065 0.000 2.517 291 S HA 0.110 4.582 4.470 0.003 0.000 0.214 291 S C 0.575 175.196 174.600 0.034 0.000 0.991 291 S CA -0.238 57.985 58.200 0.039 0.000 0.906 291 S CB 0.343 63.560 63.200 0.029 0.000 0.789 291 S HN -0.088 nan 8.310 nan 0.000 0.513 292 K N 3.332 123.757 120.400 0.043 0.000 2.202 292 K HA 0.278 4.600 4.320 0.003 0.000 0.264 292 K C 0.620 177.252 176.600 0.053 0.000 1.010 292 K CA 0.100 56.409 56.287 0.037 0.000 0.940 292 K CB 1.020 33.535 32.500 0.025 0.000 0.983 292 K HN 0.509 nan 8.250 nan 0.000 0.475 293 S N 0.306 116.036 115.700 0.050 0.000 2.589 293 S HA 0.038 4.510 4.470 0.003 0.000 0.265 293 S C 1.173 175.835 174.600 0.102 0.000 1.342 293 S CA -0.347 57.889 58.200 0.060 0.000 1.005 293 S CB 0.930 64.158 63.200 0.047 0.000 0.909 293 S HN 0.451 nan 8.310 nan 0.000 0.555 294 S N 1.921 117.684 115.700 0.105 0.000 2.383 294 S HA -0.117 4.355 4.470 0.003 0.000 0.229 294 S C 2.134 176.843 174.600 0.181 0.000 1.030 294 S CA 1.530 59.823 58.200 0.156 0.000 1.002 294 S CB -0.762 62.477 63.200 0.065 0.000 0.829 294 S HN 0.787 nan 8.310 nan 0.000 0.467 295 S N 1.292 117.065 115.700 0.123 0.000 2.382 295 S HA -0.050 4.422 4.470 0.003 0.000 0.228 295 S C 1.997 176.697 174.600 0.166 0.000 1.027 295 S CA 0.971 59.257 58.200 0.143 0.000 0.991 295 S CB -0.457 62.795 63.200 0.086 0.000 0.823 295 S HN 0.333 nan 8.310 nan 0.000 0.469 296 V N 2.184 122.168 119.914 0.117 0.000 2.358 296 V HA -0.107 4.015 4.120 0.003 0.000 0.246 296 V C 2.162 178.312 176.094 0.094 0.000 1.047 296 V CA 1.424 63.770 62.300 0.077 0.000 1.035 296 V CB -0.660 31.184 31.823 0.034 0.000 0.658 296 V HN 0.440 nan 8.190 nan 0.000 0.452 297 L N -0.799 120.528 121.223 0.173 0.000 2.141 297 L HA -0.161 4.181 4.340 0.003 0.000 0.209 297 L C 2.549 179.672 176.870 0.422 0.000 1.094 297 L CA 1.595 56.584 54.840 0.248 0.000 0.763 297 L CB -0.761 41.526 42.059 0.380 0.000 0.908 297 L HN 0.443 nan 8.230 nan 0.000 0.437 298 H N 0.542 119.812 119.070 0.334 0.000 2.321 298 H HA -0.175 4.383 4.556 0.003 0.000 0.300 298 H C 1.869 177.320 175.328 0.206 0.000 1.087 298 H CA 1.849 58.072 56.048 0.291 0.000 1.319 298 H CB 0.042 29.911 29.762 0.180 0.000 1.379 298 H HN 0.192 nan 8.280 nan 0.000 0.501 299 D N -0.026 120.413 120.400 0.065 0.000 2.144 299 D HA -0.115 4.526 4.640 0.003 0.000 0.199 299 D C 2.196 178.484 176.300 -0.020 0.000 0.984 299 D CA 1.292 55.277 54.000 -0.026 0.000 0.834 299 D CB -0.561 40.249 40.800 0.017 0.000 0.955 299 D HN 0.536 nan 8.370 nan 0.000 0.465 300 A N 0.748 123.592 122.820 0.040 0.000 1.933 300 A HA -0.233 4.089 4.320 0.003 0.000 0.218 300 A C 2.139 179.907 177.584 0.307 0.000 1.175 300 A CA 1.756 53.841 52.037 0.081 0.000 0.628 300 A CB -0.655 18.217 19.000 -0.213 0.000 0.814 300 A HN 0.261 nan 8.150 nan 0.000 0.444 301 Q N -0.383 119.637 119.800 0.367 0.000 2.079 301 Q HA -0.219 4.123 4.340 0.003 0.000 0.200 301 Q C 1.721 177.837 176.000 0.193 0.000 0.974 301 Q CA 1.879 57.886 55.803 0.340 0.000 0.840 301 Q CB -0.187 28.730 28.738 0.298 0.000 0.898 301 Q HN 0.684 nan 8.270 nan 0.000 0.430 302 N N -0.221 118.479 118.700 0.000 0.000 2.244 302 N HA -0.076 4.666 4.740 0.003 0.000 0.183 302 N C 1.705 177.187 175.510 -0.046 0.000 1.016 302 N CA 1.443 54.462 53.050 -0.052 0.000 0.866 302 N CB -0.046 38.330 38.487 -0.185 0.000 0.980 302 N HN 0.104 nan 8.380 nan 0.000 0.430 303 S N -0.421 115.210 115.700 -0.115 0.000 2.368 303 S HA -0.126 4.346 4.470 0.003 0.000 0.224 303 S C 1.650 176.084 174.600 -0.277 0.000 1.029 303 S CA 0.618 58.615 58.200 -0.337 0.000 0.988 303 S CB -0.419 62.336 63.200 -0.743 0.000 0.838 303 S HN 0.429 nan 8.310 nan 0.000 0.462 304 Y N 2.409 122.678 120.300 -0.051 0.000 2.181 304 Y HA -0.216 4.336 4.550 0.003 0.000 0.288 304 Y C 2.171 178.129 175.900 0.097 0.000 1.146 304 Y CA 1.894 60.125 58.100 0.219 0.000 1.164 304 Y CB -0.568 38.166 38.460 0.457 0.000 0.982 304 Y HN 0.272 nan 8.280 nan 0.000 0.515 305 D N -0.307 120.202 120.400 0.183 0.000 2.092 305 D HA -0.220 4.422 4.640 0.003 0.000 0.193 305 D C 2.077 178.353 176.300 -0.040 0.000 0.994 305 D CA 2.146 56.204 54.000 0.096 0.000 0.828 305 D CB -0.400 40.485 40.800 0.141 0.000 0.963 305 D HN 0.425 nan 8.370 nan 0.000 0.450 306 L N -0.451 120.734 121.223 -0.064 0.000 2.056 306 L HA -0.079 4.263 4.340 0.003 0.000 0.207 306 L C 2.520 179.257 176.870 -0.223 0.000 1.078 306 L CA 1.121 55.906 54.840 -0.092 0.000 0.749 306 L CB -0.299 41.717 42.059 -0.072 0.000 0.901 306 L HN 0.031 nan 8.230 nan 0.000 0.433 307 K N -0.267 119.953 120.400 -0.301 0.000 2.166 307 K HA -0.039 4.283 4.320 0.003 0.000 0.201 307 K C 1.228 177.430 176.600 -0.663 0.000 1.052 307 K CA 1.269 57.318 56.287 -0.396 0.000 0.969 307 K CB 0.100 32.453 32.500 -0.245 0.000 0.761 307 K HN 0.260 nan 8.250 nan 0.000 0.459 308 D N 0.053 120.098 120.400 -0.592 0.000 2.380 308 D HA 0.067 4.709 4.640 0.003 0.000 0.212 308 D C 1.124 177.158 176.300 -0.442 0.000 1.021 308 D CA 0.457 54.099 54.000 -0.595 0.000 0.884 308 D CB 0.459 40.730 40.800 -0.882 0.000 1.001 308 D HN -0.033 nan 8.370 nan 0.000 0.506 309 L N -0.243 120.770 121.223 -0.350 0.000 2.667 309 L HA 0.256 4.598 4.340 0.003 0.000 0.232 309 L C -0.221 176.750 176.870 0.169 0.000 1.138 309 L CA -0.167 54.678 54.840 0.007 0.000 0.921 309 L CB -0.018 42.080 42.059 0.066 0.000 1.180 309 L HN -0.028 nan 8.230 nan 0.000 0.487 310 F N 0.828 120.811 119.950 0.054 0.000 3.100 310 F HA -0.294 4.235 4.527 0.004 0.000 0.283 310 F C 1.621 177.456 175.800 0.059 0.000 0.900 310 F CA 0.766 58.798 58.000 0.053 0.000 1.010 310 F CB -2.169 36.868 39.000 0.061 0.000 1.029 310 F HN 0.336 nan 8.300 nan 0.000 0.637 311 G N -0.943 107.942 108.800 0.143 0.000 2.220 311 G HA2 -0.364 3.598 3.960 0.003 0.000 0.269 311 G HA3 -0.364 3.598 3.960 0.003 0.000 0.269 311 G C 0.860 175.879 174.900 0.199 0.000 0.977 311 G CA 0.665 45.852 45.100 0.144 0.000 0.634 311 G HN 0.573 nan 8.290 nan 0.000 0.539 312 L N -0.674 120.697 121.223 0.247 0.000 2.854 312 L HA 0.422 4.764 4.340 0.003 0.000 0.249 312 L C 1.293 178.404 176.870 0.401 0.000 1.091 312 L CA -0.263 54.768 54.840 0.318 0.000 0.935 312 L CB 0.177 42.410 42.059 0.290 0.000 1.367 312 L HN 0.095 nan 8.230 nan 0.000 0.524 313 L N 1.819 123.214 121.223 0.287 0.000 2.456 313 L HA 0.145 4.487 4.340 0.003 0.000 0.272 313 L C -1.955 174.956 176.870 0.068 0.000 1.189 313 L CA -1.713 53.226 54.840 0.164 0.000 0.846 313 L CB -0.118 42.038 42.059 0.161 0.000 1.111 313 L HN -0.222 nan 8.230 nan 0.000 0.475 314 P HA -0.076 nan 4.420 nan 0.000 0.261 314 P C 0.165 177.477 177.300 0.021 0.000 1.183 314 P CA 0.258 63.285 63.100 -0.122 0.000 0.761 314 P CB 0.457 31.976 31.700 -0.301 0.000 0.785 315 Q N 2.241 122.087 119.800 0.076 0.000 2.152 315 Q HA -0.179 4.163 4.340 0.003 0.000 0.206 315 Q C 1.040 177.206 176.000 0.276 0.000 0.985 315 Q CA 1.435 57.351 55.803 0.189 0.000 0.863 315 Q CB -0.206 28.651 28.738 0.198 0.000 0.904 315 Q HN 0.429 nan 8.270 nan 0.000 0.422 316 F N 0.151 120.090 119.950 -0.019 0.000 2.722 316 F HA -0.056 4.473 4.527 0.003 0.000 0.298 316 F C 1.623 177.368 175.800 -0.091 0.000 1.175 316 F CA 0.515 58.449 58.000 -0.111 0.000 1.462 316 F CB -0.301 38.604 39.000 -0.157 0.000 1.111 316 F HN 0.117 nan 8.300 nan 0.000 0.592 317 L N -1.533 119.763 121.223 0.122 0.000 2.478 317 L HA 0.042 4.384 4.340 0.003 0.000 0.223 317 L C 2.284 179.129 176.870 -0.041 0.000 1.140 317 L CA 0.845 55.719 54.840 0.056 0.000 0.842 317 L CB -0.742 41.312 42.059 -0.008 0.000 0.953 317 L HN 0.155 nan 8.230 nan 0.000 0.452 318 G N -0.398 108.409 108.800 0.012 0.000 2.760 318 G HA2 0.093 4.055 3.960 0.003 0.000 0.214 318 G HA3 0.093 4.055 3.960 0.003 0.000 0.214 318 G C -0.046 174.595 174.900 -0.431 0.000 1.212 318 G CA -0.093 44.969 45.100 -0.064 0.000 0.858 318 G HN 0.044 nan 8.290 nan 0.000 0.611 319 F N 1.046 120.952 119.950 -0.073 0.000 2.427 319 F HA 0.707 5.235 4.527 0.003 0.000 0.348 319 F C 0.578 176.235 175.800 -0.239 0.000 1.125 319 F CA -0.368 57.545 58.000 -0.145 0.000 0.989 319 F CB 2.219 41.149 39.000 -0.117 0.000 1.165 319 F HN 0.417 nan 8.300 nan 0.000 0.442 320 G N 2.825 111.376 108.800 -0.415 0.000 2.550 320 G HA2 0.532 4.494 3.960 0.003 0.000 0.293 320 G HA3 0.532 4.494 3.960 0.003 0.000 0.293 320 G C -3.385 170.797 174.900 -1.197 0.000 1.402 320 G CA -1.546 42.806 45.100 -1.247 0.000 0.784 320 G HN 0.128 nan 8.290 nan 0.000 0.482 321 P HA 0.303 nan 4.420 nan 0.000 0.264 321 P C -0.582 176.430 177.300 -0.479 0.000 1.193 321 P CA 0.181 62.791 63.100 -0.817 0.000 0.763 321 P CB 0.482 31.488 31.700 -1.156 0.000 0.810 322 R N 3.555 123.904 120.500 -0.252 0.000 2.740 322 R HA 0.471 4.813 4.340 0.003 0.000 0.273 322 R C -2.846 173.412 176.300 -0.069 0.000 0.998 322 R CA -2.707 53.292 56.100 -0.169 0.000 0.900 322 R CB 0.610 30.783 30.300 -0.211 0.000 1.223 322 R HN 0.167 nan 8.270 nan 0.000 0.466 323 P HA 0.009 nan 4.420 nan 0.000 0.264 323 P C 0.050 177.346 177.300 -0.006 0.000 1.193 323 P CA 0.551 63.652 63.100 0.002 0.000 0.763 323 P CB 0.483 32.200 31.700 0.028 0.000 0.810 324 D N 1.533 121.935 120.400 0.004 0.000 2.525 324 D HA 0.130 4.772 4.640 0.003 0.000 0.231 324 D C 1.235 177.551 176.300 0.027 0.000 1.216 324 D CA 0.136 54.144 54.000 0.014 0.000 0.813 324 D CB -0.419 40.401 40.800 0.033 0.000 1.108 324 D HN 0.505 nan 8.370 nan 0.000 0.524 325 G N 0.595 109.410 108.800 0.025 0.000 2.184 325 G HA2 -0.397 3.565 3.960 0.003 0.000 0.264 325 G HA3 -0.397 3.565 3.960 0.003 0.000 0.264 325 G C 0.721 175.656 174.900 0.058 0.000 0.975 325 G CA 0.807 45.929 45.100 0.036 0.000 0.642 325 G HN 0.610 nan 8.290 nan 0.000 0.536 326 N N -0.536 118.202 118.700 0.064 0.000 3.327 326 N HA 0.288 5.030 4.740 0.003 0.000 0.196 326 N C 1.846 177.353 175.510 -0.004 0.000 1.296 326 N CA 0.579 53.703 53.050 0.123 0.000 1.122 326 N CB -0.476 38.125 38.487 0.189 0.000 1.279 326 N HN 0.183 nan 8.380 nan 0.000 0.559 327 I N 0.397 120.867 120.570 -0.167 0.000 2.394 327 I HA 0.092 4.264 4.170 0.003 0.000 0.251 327 I C -0.300 175.565 176.117 -0.420 0.000 1.136 327 I CA 0.907 61.779 61.300 -0.714 0.000 1.425 327 I CB 0.272 37.847 38.000 -0.708 0.000 1.079 327 I HN 0.195 nan 8.210 nan 0.000 0.425 328 I N 3.099 123.564 120.570 -0.175 0.000 2.460 328 I HA 0.236 4.408 4.170 0.003 0.000 0.277 328 I C -1.708 174.386 176.117 -0.038 0.000 1.057 328 I CA -2.108 59.140 61.300 -0.087 0.000 1.179 328 I CB 0.572 38.559 38.000 -0.022 0.000 1.329 328 I HN -0.007 nan 8.210 nan 0.000 0.478 329 P HA -0.006 nan 4.420 nan 0.000 0.229 329 P C 0.210 177.519 177.300 0.016 0.000 1.160 329 P CA 1.068 64.173 63.100 0.008 0.000 0.777 329 P CB 1.132 32.845 31.700 0.022 0.000 0.814 330 D N -1.775 118.634 120.400 0.015 0.000 2.692 330 D HA 0.459 5.101 4.640 0.003 0.000 0.303 330 D C -1.189 175.139 176.300 0.046 0.000 1.278 330 D CA -0.844 53.176 54.000 0.033 0.000 0.852 330 D CB 1.008 41.827 40.800 0.031 0.000 1.375 330 D HN -0.096 nan 8.370 nan 0.000 0.453 331 A N 0.318 123.183 122.820 0.074 0.000 2.540 331 A HA 0.455 4.777 4.320 0.003 0.000 0.239 331 A C 1.325 178.961 177.584 0.086 0.000 1.061 331 A CA 0.868 52.960 52.037 0.092 0.000 0.758 331 A CB 0.029 19.110 19.000 0.135 0.000 0.991 331 A HN 0.642 nan 8.150 nan 0.000 0.502 332 A N 2.588 125.457 122.820 0.082 0.000 1.917 332 A HA -0.141 4.181 4.320 0.003 0.000 0.219 332 A C 1.815 179.576 177.584 0.295 0.000 1.182 332 A CA 2.034 54.128 52.037 0.096 0.000 0.633 332 A CB -0.805 18.228 19.000 0.055 0.000 0.819 332 A HN 0.907 nan 8.150 nan 0.000 0.448 333 Y N 0.392 120.744 120.300 0.087 0.000 2.224 333 Y HA -0.125 4.427 4.550 0.003 0.000 0.289 333 Y C 2.526 178.498 175.900 0.121 0.000 1.146 333 Y CA 1.232 59.398 58.100 0.110 0.000 1.182 333 Y CB -0.548 37.936 38.460 0.040 0.000 0.983 333 Y HN 0.361 nan 8.280 nan 0.000 0.524 334 E N -0.108 120.244 120.200 0.253 0.000 2.152 334 E HA -0.090 4.262 4.350 0.003 0.000 0.192 334 E C 2.445 179.116 176.600 0.119 0.000 0.983 334 E CA 0.509 57.005 56.400 0.159 0.000 0.818 334 E CB -0.549 29.220 29.700 0.113 0.000 0.758 334 E HN 0.439 nan 8.360 nan 0.000 0.467 335 L N -0.301 120.967 121.223 0.075 0.000 2.046 335 L HA -0.149 4.193 4.340 0.003 0.000 0.208 335 L C 2.380 179.264 176.870 0.024 0.000 1.077 335 L CA 1.017 55.853 54.840 -0.006 0.000 0.747 335 L CB -0.449 41.536 42.059 -0.124 0.000 0.896 335 L HN 0.022 nan 8.230 nan 0.000 0.432 336 F N 0.303 120.305 119.950 0.086 0.000 2.102 336 F HA -0.163 4.366 4.527 0.004 0.000 0.298 336 F C 2.713 178.571 175.800 0.097 0.000 1.105 336 F CA 1.370 59.401 58.000 0.052 0.000 1.239 336 F CB -0.385 38.533 39.000 -0.136 0.000 0.991 336 F HN -0.110 nan 8.300 nan 0.000 0.474 337 R N -0.313 120.333 120.500 0.243 0.000 2.189 337 R HA -0.074 4.268 4.340 0.003 0.000 0.223 337 R C 1.849 178.242 176.300 0.155 0.000 1.092 337 R CA 1.349 57.548 56.100 0.165 0.000 0.989 337 R CB -0.485 29.885 30.300 0.116 0.000 0.876 337 R HN 0.278 nan 8.270 nan 0.000 0.457 338 S N -0.923 114.863 115.700 0.143 0.000 2.634 338 S HA 0.194 4.666 4.470 0.003 0.000 0.221 338 S C 1.199 175.859 174.600 0.100 0.000 0.952 338 S CA 0.108 58.368 58.200 0.099 0.000 0.930 338 S CB 0.839 64.077 63.200 0.063 0.000 0.780 338 S HN 0.454 nan 8.310 nan 0.000 0.498 339 G N 1.926 110.847 108.800 0.202 0.000 2.143 339 G HA2 -0.281 3.681 3.960 0.003 0.000 0.248 339 G HA3 -0.281 3.681 3.960 0.003 0.000 0.248 339 G C 0.217 174.999 174.900 -0.196 0.000 0.991 339 G CA -0.094 45.043 45.100 0.062 0.000 0.689 339 G HN 0.565 nan 8.290 nan 0.000 0.522 340 R N 0.170 120.648 120.500 -0.037 0.000 4.231 340 R HA 0.464 4.806 4.340 0.003 0.000 0.250 340 R C -0.142 176.095 176.300 -0.105 0.000 1.600 340 R CA -0.107 55.932 56.100 -0.102 0.000 1.523 340 R CB -0.210 30.061 30.300 -0.048 0.000 1.422 340 R HN 0.661 nan 8.270 nan 0.000 0.759 341 Y N -3.023 117.204 120.300 -0.121 0.000 2.562 341 Y HA 0.663 5.215 4.550 0.004 0.000 0.345 341 Y C -0.513 175.364 175.900 -0.038 0.000 1.045 341 Y CA -1.966 56.038 58.100 -0.159 0.000 1.028 341 Y CB 0.771 39.101 38.460 -0.217 0.000 1.297 341 Y HN 0.048 nan 8.280 nan 0.000 0.463 342 A N 2.837 125.725 122.820 0.112 0.000 2.520 342 A HA 0.268 4.589 4.320 0.003 0.000 0.245 342 A C -0.094 177.594 177.584 0.174 0.000 1.072 342 A CA -0.633 51.443 52.037 0.065 0.000 0.761 342 A CB 0.051 19.105 19.000 0.090 0.000 1.004 342 A HN 0.543 nan 8.150 nan 0.000 0.499 343 K N 2.642 123.075 120.400 0.055 0.000 2.307 343 K HA 0.261 4.583 4.320 0.003 0.000 0.240 343 K C -0.154 176.541 176.600 0.158 0.000 1.214 343 K CA 0.068 56.432 56.287 0.129 0.000 1.149 343 K CB -0.665 31.849 32.500 0.023 0.000 1.668 343 K HN 0.614 nan 8.250 nan 0.000 0.314 344 V N -0.993 119.069 119.914 0.247 0.000 2.769 344 V HA 0.654 4.776 4.120 0.003 0.000 0.312 344 V C -2.497 173.773 176.094 0.294 0.000 1.061 344 V CA -2.718 59.708 62.300 0.210 0.000 0.931 344 V CB 2.078 34.034 31.823 0.223 0.000 1.010 344 V HN 0.197 nan 8.190 nan 0.000 0.433 345 P HA 0.339 nan 4.420 nan 0.000 0.272 345 P C -1.547 176.053 177.300 0.500 0.000 1.223 345 P CA 0.368 63.650 63.100 0.303 0.000 0.784 345 P CB 0.474 32.333 31.700 0.265 0.000 0.923 346 Y N -0.778 119.742 120.300 0.367 0.000 2.638 346 Y HA 0.714 5.266 4.550 0.003 0.000 0.335 346 Y C -1.315 174.569 175.900 -0.027 0.000 1.155 346 Y CA -1.490 56.728 58.100 0.198 0.000 1.046 346 Y CB 0.821 39.335 38.460 0.090 0.000 1.303 346 Y HN 0.133 nan 8.280 nan 0.000 0.460 347 I N 2.242 122.729 120.570 -0.138 0.000 2.474 347 I HA 0.556 4.728 4.170 0.003 0.000 0.294 347 I C -0.585 175.621 176.117 0.148 0.000 1.005 347 I CA -0.774 60.431 61.300 -0.160 0.000 1.113 347 I CB 2.063 39.784 38.000 -0.466 0.000 1.289 347 I HN 0.695 nan 8.210 nan 0.000 0.436 348 S N 3.621 119.425 115.700 0.174 0.000 2.557 348 S HA 0.894 5.366 4.470 0.003 0.000 0.291 348 S C -0.579 173.963 174.600 -0.097 0.000 1.116 348 S CA -0.400 57.865 58.200 0.109 0.000 0.992 348 S CB 1.645 64.913 63.200 0.114 0.000 1.028 348 S HN 0.885 nan 8.310 nan 0.000 0.484 349 G N 2.852 111.432 108.800 -0.366 0.000 2.687 349 G HA2 0.639 4.601 3.960 0.003 0.000 0.291 349 G HA3 0.639 4.601 3.960 0.003 0.000 0.291 349 G C -1.873 172.704 174.900 -0.539 0.000 1.420 349 G CA -0.814 43.649 45.100 -1.062 0.000 0.796 349 G HN 0.683 nan 8.290 nan 0.000 0.485 350 N N -0.561 117.920 118.700 -0.366 0.000 2.416 350 N HA 0.415 5.157 4.740 0.003 0.000 0.276 350 N C -0.910 174.717 175.510 0.196 0.000 1.261 350 N CA -0.837 52.236 53.050 0.039 0.000 0.790 350 N CB 2.167 40.718 38.487 0.107 0.000 1.554 350 N HN 0.279 nan 8.380 nan 0.000 0.481 351 Q N 0.912 120.844 119.800 0.221 0.000 2.340 351 Q HA 0.056 4.398 4.340 0.003 0.000 0.249 351 Q C 0.606 176.701 176.000 0.159 0.000 0.957 351 Q CA 0.117 56.044 55.803 0.206 0.000 0.882 351 Q CB 1.165 29.986 28.738 0.137 0.000 1.235 351 Q HN 0.743 nan 8.270 nan 0.000 0.439 352 E N 1.366 121.647 120.200 0.134 0.000 2.118 352 E HA -0.174 4.178 4.350 0.003 0.000 0.195 352 E C -0.469 176.296 176.600 0.276 0.000 0.992 352 E CA 1.063 57.552 56.400 0.149 0.000 0.804 352 E CB 0.432 30.206 29.700 0.124 0.000 0.741 352 E HN 0.461 nan 8.360 nan 0.000 0.458 353 D N 0.736 121.265 120.400 0.215 0.000 2.683 353 D HA 0.034 4.676 4.640 0.003 0.000 0.309 353 D C 0.214 176.614 176.300 0.167 0.000 1.238 353 D CA -0.090 54.021 54.000 0.186 0.000 0.936 353 D CB 1.006 41.873 40.800 0.112 0.000 1.001 353 D HN 0.129 nan 8.370 nan 0.000 0.505 354 E N 0.322 120.629 120.200 0.179 0.000 2.153 354 E HA -0.088 4.264 4.350 0.003 0.000 0.194 354 E C 1.886 178.587 176.600 0.169 0.000 0.988 354 E CA 0.520 56.969 56.400 0.082 0.000 0.811 354 E CB 0.183 29.834 29.700 -0.081 0.000 0.746 354 E HN 0.407 nan 8.360 nan 0.000 0.466 355 G N 1.014 109.946 108.800 0.220 0.000 2.939 355 G HA2 -0.114 3.848 3.960 0.003 0.000 0.210 355 G HA3 -0.114 3.848 3.960 0.003 0.000 0.210 355 G C 1.608 176.578 174.900 0.116 0.000 1.160 355 G CA 0.865 46.132 45.100 0.279 0.000 0.770 355 G HN 0.326 nan 8.290 nan 0.000 0.543 356 T N -1.138 113.428 114.554 0.020 0.000 2.867 356 T HA 0.128 4.480 4.350 0.003 0.000 0.268 356 T C 2.470 177.174 174.700 0.008 0.000 1.057 356 T CA 1.348 63.432 62.100 -0.028 0.000 1.136 356 T CB -0.147 68.763 68.868 0.069 0.000 0.874 356 T HN 0.205 nan 8.240 nan 0.000 0.466 357 A N 0.236 122.980 122.820 -0.127 0.000 2.119 357 A HA 0.320 4.642 4.320 0.003 0.000 0.217 357 A C 1.674 179.061 177.584 -0.329 0.000 1.153 357 A CA 0.485 52.367 52.037 -0.259 0.000 0.692 357 A CB -0.765 18.071 19.000 -0.273 0.000 0.799 357 A HN 0.528 nan 8.150 nan 0.000 0.458 358 F N -0.749 119.281 119.950 0.134 0.000 2.582 358 F HA 0.281 4.810 4.527 0.003 0.000 0.290 358 F C 2.529 178.334 175.800 0.008 0.000 1.115 358 F CA 0.058 58.110 58.000 0.088 0.000 1.445 358 F CB -0.567 38.486 39.000 0.088 0.000 1.126 358 F HN 0.192 nan 8.300 nan 0.000 0.574 359 A N 1.035 123.918 122.820 0.104 0.000 1.986 359 A HA -0.137 4.185 4.320 0.003 0.000 0.220 359 A C -0.350 177.257 177.584 0.037 0.000 1.171 359 A CA 1.518 53.542 52.037 -0.022 0.000 0.640 359 A CB -1.961 16.849 19.000 -0.317 0.000 0.811 359 A HN 0.199 nan 8.150 nan 0.000 0.451 360 P HA -0.112 nan 4.420 nan 0.000 0.226 360 P C 1.465 178.693 177.300 -0.120 0.000 1.146 360 P CA 0.884 63.999 63.100 0.026 0.000 0.773 360 P CB -0.123 31.583 31.700 0.009 0.000 0.772 361 V N -0.040 119.761 119.914 -0.189 0.000 2.490 361 V HA -0.150 3.972 4.120 0.003 0.000 0.250 361 V C 1.528 177.060 176.094 -0.936 0.000 1.061 361 V CA 2.201 64.233 62.300 -0.448 0.000 1.064 361 V CB -1.002 30.587 31.823 -0.389 0.000 0.670 361 V HN 0.128 nan 8.190 nan 0.000 0.461 362 A N -0.811 121.519 122.820 -0.816 0.000 2.842 362 A HA 0.369 4.691 4.320 0.003 0.000 0.298 362 A C 1.277 178.664 177.584 -0.329 0.000 1.293 362 A CA -0.198 51.238 52.037 -1.002 0.000 0.959 362 A CB -0.095 18.397 19.000 -0.847 0.000 1.119 362 A HN 0.444 nan 8.150 nan 0.000 0.564 363 L N 0.664 121.762 121.223 -0.208 0.000 2.191 363 L HA -0.134 4.208 4.340 0.003 0.000 0.212 363 L C 2.038 178.903 176.870 -0.008 0.000 1.103 363 L CA 2.098 56.899 54.840 -0.066 0.000 0.769 363 L CB -0.441 41.568 42.059 -0.082 0.000 0.908 363 L HN 0.720 nan 8.230 nan 0.000 0.438 364 N N -0.335 118.384 118.700 0.032 0.000 2.461 364 N HA 0.046 4.788 4.740 0.003 0.000 0.188 364 N C 0.452 176.033 175.510 0.118 0.000 1.134 364 N CA 0.635 53.727 53.050 0.071 0.000 0.878 364 N CB -0.406 38.130 38.487 0.081 0.000 0.972 364 N HN 0.212 nan 8.380 nan 0.000 0.456 365 A N 0.406 123.334 122.820 0.180 0.000 2.302 365 A HA 0.449 4.771 4.320 0.003 0.000 0.295 365 A C 1.055 178.805 177.584 0.277 0.000 1.235 365 A CA -0.253 51.962 52.037 0.298 0.000 0.876 365 A CB 0.180 19.373 19.000 0.323 0.000 1.133 365 A HN 0.421 nan 8.150 nan 0.000 0.533 366 T N -1.034 113.760 114.554 0.401 0.000 2.971 366 T HA 0.231 4.583 4.350 0.003 0.000 0.252 366 T C 0.766 175.513 174.700 0.079 0.000 1.022 366 T CA 0.798 63.018 62.100 0.200 0.000 0.980 366 T CB -0.323 68.648 68.868 0.173 0.000 1.044 366 T HN 0.914 nan 8.240 nan 0.000 0.501 367 T N -1.532 112.980 114.554 -0.070 0.000 2.926 367 T HA 0.469 4.821 4.350 0.003 0.000 0.289 367 T C 1.060 175.693 174.700 -0.112 0.000 1.054 367 T CA -0.312 61.675 62.100 -0.188 0.000 1.015 367 T CB 1.479 70.101 68.868 -0.411 0.000 1.167 367 T HN -0.119 nan 8.240 nan 0.000 0.526 368 T N 1.958 116.478 114.554 -0.057 0.000 2.720 368 T HA 0.000 4.352 4.350 0.003 0.000 0.268 368 T C -0.984 173.723 174.700 0.011 0.000 1.037 368 T CA 1.687 63.791 62.100 0.006 0.000 1.144 368 T CB -1.478 67.399 68.868 0.014 0.000 0.864 368 T HN 0.547 nan 8.240 nan 0.000 0.444 369 P HA -0.139 nan 4.420 nan 0.000 0.216 369 P C 1.166 178.539 177.300 0.122 0.000 1.150 369 P CA 1.169 64.276 63.100 0.011 0.000 0.843 369 P CB -0.085 31.596 31.700 -0.031 0.000 0.787 370 H N -1.477 117.639 119.070 0.076 0.000 2.389 370 H HA -0.016 4.542 4.556 0.003 0.000 0.299 370 H C 1.975 177.419 175.328 0.194 0.000 1.081 370 H CA 0.775 56.885 56.048 0.105 0.000 1.345 370 H CB -1.210 28.630 29.762 0.130 0.000 1.393 370 H HN -0.021 nan 8.280 nan 0.000 0.520 371 V N 1.004 121.096 119.914 0.297 0.000 2.379 371 V HA -0.195 3.927 4.120 0.003 0.000 0.245 371 V C 2.542 178.781 176.094 0.242 0.000 1.044 371 V CA 1.702 64.169 62.300 0.279 0.000 1.036 371 V CB -0.376 31.557 31.823 0.183 0.000 0.664 371 V HN 0.309 nan 8.190 nan 0.000 0.453 372 K N 0.572 121.074 120.400 0.169 0.000 2.032 372 K HA -0.278 4.044 4.320 0.003 0.000 0.209 372 K C 2.297 178.978 176.600 0.134 0.000 1.048 372 K CA 2.053 58.419 56.287 0.132 0.000 0.927 372 K CB -0.195 32.357 32.500 0.088 0.000 0.712 372 K HN 0.371 nan 8.250 nan 0.000 0.441 373 K N -0.413 120.051 120.400 0.108 0.000 2.063 373 K HA -0.185 4.137 4.320 0.003 0.000 0.208 373 K C 1.867 178.486 176.600 0.031 0.000 1.048 373 K CA 1.902 58.206 56.287 0.027 0.000 0.928 373 K CB -0.249 32.209 32.500 -0.071 0.000 0.713 373 K HN 0.301 nan 8.250 nan 0.000 0.442 374 W N 1.029 122.381 121.300 0.087 0.000 2.388 374 W HA -0.086 4.576 4.660 0.003 0.000 0.294 374 W C 1.812 178.429 176.519 0.163 0.000 1.212 374 W CA 0.576 57.971 57.345 0.083 0.000 1.271 374 W CB -0.010 29.462 29.460 0.021 0.000 1.126 374 W HN 0.068 nan 8.180 nan 0.000 0.535 375 L N -0.349 121.094 121.223 0.367 0.000 2.156 375 L HA -0.183 4.158 4.340 0.003 0.000 0.208 375 L C 2.306 179.344 176.870 0.281 0.000 1.095 375 L CA 1.123 56.147 54.840 0.306 0.000 0.770 375 L CB -0.875 41.319 42.059 0.224 0.000 0.914 375 L HN 0.066 nan 8.230 nan 0.000 0.439 376 Q N -1.108 118.825 119.800 0.221 0.000 2.224 376 Q HA -0.228 4.114 4.340 0.003 0.000 0.203 376 Q C 1.950 178.109 176.000 0.265 0.000 0.970 376 Q CA 1.504 57.407 55.803 0.167 0.000 0.865 376 Q CB -0.050 28.741 28.738 0.088 0.000 0.922 376 Q HN 0.493 nan 8.270 nan 0.000 0.445 377 Y N 0.619 121.041 120.300 0.203 0.000 2.176 377 Y HA -0.129 4.423 4.550 0.003 0.000 0.291 377 Y C 1.803 177.846 175.900 0.237 0.000 1.122 377 Y CA 1.246 59.495 58.100 0.249 0.000 1.128 377 Y CB -0.055 38.500 38.460 0.158 0.000 1.005 377 Y HN -0.043 nan 8.280 nan 0.000 0.509 378 I N -0.916 119.841 120.570 0.311 0.000 2.179 378 I HA -0.252 3.920 4.170 0.003 0.000 0.242 378 I C 0.128 176.124 176.117 -0.201 0.000 1.088 378 I CA 1.250 62.589 61.300 0.065 0.000 1.357 378 I CB -0.209 37.935 38.000 0.240 0.000 1.051 378 I HN 0.050 nan 8.210 nan 0.000 0.409 379 F N -0.274 119.742 119.950 0.110 0.000 2.366 379 F HA 0.192 4.721 4.527 0.003 0.000 0.357 379 F C 0.785 176.637 175.800 0.087 0.000 1.107 379 F CA -0.692 57.358 58.000 0.083 0.000 1.208 379 F CB 0.269 39.292 39.000 0.039 0.000 1.464 379 F HN -0.093 nan 8.300 nan 0.000 0.501 380 Y N 0.909 121.225 120.300 0.028 0.000 2.315 380 Y HA -0.204 4.348 4.550 0.003 0.000 0.288 380 Y C 1.442 177.374 175.900 0.053 0.000 1.154 380 Y CA 1.800 59.907 58.100 0.011 0.000 1.229 380 Y CB 0.007 38.419 38.460 -0.080 0.000 0.980 380 Y HN 0.324 nan 8.280 nan 0.000 0.540 381 D N -0.158 120.307 120.400 0.109 0.000 2.368 381 D HA 0.216 4.858 4.640 0.003 0.000 0.218 381 D C 0.416 176.735 176.300 0.031 0.000 1.112 381 D CA 0.362 54.387 54.000 0.041 0.000 0.834 381 D CB -0.263 40.611 40.800 0.122 0.000 0.953 381 D HN 0.231 nan 8.370 nan 0.000 0.505 382 A N 1.074 123.918 122.820 0.039 0.000 2.462 382 A HA 0.353 4.675 4.320 0.003 0.000 0.243 382 A C 0.897 178.458 177.584 -0.038 0.000 1.076 382 A CA -0.328 51.705 52.037 -0.007 0.000 0.773 382 A CB 0.298 19.296 19.000 -0.003 0.000 1.010 382 A HN 0.159 nan 8.150 nan 0.000 0.493 383 S N 1.079 116.752 115.700 -0.044 0.000 2.576 383 S HA 0.096 4.568 4.470 0.003 0.000 0.276 383 S C 0.880 175.456 174.600 -0.039 0.000 1.339 383 S CA 0.389 58.565 58.200 -0.040 0.000 1.039 383 S CB 1.015 64.195 63.200 -0.034 0.000 0.902 383 S HN 0.827 nan 8.310 nan 0.000 0.516 384 E N 2.327 122.507 120.200 -0.034 0.000 2.085 384 E HA -0.190 4.162 4.350 0.003 0.000 0.194 384 E C 2.137 178.726 176.600 -0.018 0.000 0.994 384 E CA 1.292 57.678 56.400 -0.023 0.000 0.801 384 E CB -0.523 29.165 29.700 -0.020 0.000 0.743 384 E HN 0.903 nan 8.360 nan 0.000 0.453 385 A N 0.440 123.247 122.820 -0.022 0.000 1.908 385 A HA -0.174 4.148 4.320 0.003 0.000 0.218 385 A C 2.358 179.924 177.584 -0.031 0.000 1.181 385 A CA 1.829 53.852 52.037 -0.022 0.000 0.627 385 A CB -0.526 18.460 19.000 -0.023 0.000 0.818 385 A HN 0.261 nan 8.150 nan 0.000 0.445 386 S N -0.349 115.324 115.700 -0.045 0.000 2.382 386 S HA -0.079 4.393 4.470 0.003 0.000 0.228 386 S C 1.783 176.350 174.600 -0.054 0.000 1.027 386 S CA 1.378 59.537 58.200 -0.067 0.000 0.991 386 S CB -0.424 62.714 63.200 -0.103 0.000 0.823 386 S HN 0.552 nan 8.310 nan 0.000 0.469 387 I N 1.537 122.090 120.570 -0.028 0.000 2.252 387 I HA -0.163 4.009 4.170 0.003 0.000 0.245 387 I C 1.943 178.071 176.117 0.018 0.000 1.102 387 I CA 1.041 62.344 61.300 0.006 0.000 1.385 387 I CB -0.382 37.634 38.000 0.027 0.000 1.064 387 I HN 0.163 nan 8.210 nan 0.000 0.414 388 D N 0.607 121.012 120.400 0.008 0.000 2.149 388 D HA -0.221 4.421 4.640 0.003 0.000 0.198 388 D C 2.173 178.478 176.300 0.007 0.000 0.990 388 D CA 1.129 55.137 54.000 0.012 0.000 0.839 388 D CB -0.272 40.531 40.800 0.004 0.000 0.948 388 D HN 0.272 nan 8.370 nan 0.000 0.460 389 R N 0.615 121.107 120.500 -0.013 0.000 2.092 389 R HA -0.079 4.263 4.340 0.003 0.000 0.231 389 R C 2.117 178.406 176.300 -0.018 0.000 1.119 389 R CA 0.718 56.803 56.100 -0.025 0.000 0.970 389 R CB -0.123 30.148 30.300 -0.049 0.000 0.864 389 R HN -0.019 nan 8.270 nan 0.000 0.440 390 V N 1.427 121.331 119.914 -0.016 0.000 2.343 390 V HA -0.253 3.869 4.120 0.003 0.000 0.247 390 V C 2.283 178.465 176.094 0.147 0.000 1.051 390 V CA 1.713 64.029 62.300 0.026 0.000 1.036 390 V CB -0.356 31.490 31.823 0.038 0.000 0.654 390 V HN 0.365 nan 8.190 nan 0.000 0.451 391 L N 0.694 121.980 121.223 0.105 0.000 2.275 391 L HA -0.116 4.226 4.340 0.003 0.000 0.215 391 L C 2.534 179.463 176.870 0.098 0.000 1.119 391 L CA 1.592 56.503 54.840 0.119 0.000 0.790 391 L CB -0.596 41.514 42.059 0.085 0.000 0.919 391 L HN 0.552 nan 8.230 nan 0.000 0.443 392 S N -0.643 115.092 115.700 0.059 0.000 2.446 392 S HA 0.002 4.474 4.470 0.003 0.000 0.225 392 S C 1.831 176.438 174.600 0.012 0.000 1.016 392 S CA 0.260 58.478 58.200 0.030 0.000 0.943 392 S CB -0.316 62.888 63.200 0.007 0.000 0.786 392 S HN 0.346 nan 8.310 nan 0.000 0.508 393 L N -0.790 120.441 121.223 0.014 0.000 2.313 393 L HA 0.186 4.528 4.340 0.003 0.000 0.214 393 L C 0.015 176.745 176.870 -0.233 0.000 1.119 393 L CA 0.694 55.477 54.840 -0.096 0.000 0.809 393 L CB -0.171 41.819 42.059 -0.114 0.000 0.933 393 L HN 0.304 nan 8.230 nan 0.000 0.449 394 Y N 0.717 121.034 120.300 0.030 0.000 2.712 394 Y HA 0.321 4.873 4.550 0.003 0.000 0.328 394 Y C -2.084 173.857 175.900 0.069 0.000 0.995 394 Y CA -2.893 55.254 58.100 0.078 0.000 1.283 394 Y CB 0.477 39.012 38.460 0.124 0.000 1.092 394 Y HN -0.084 nan 8.280 nan 0.000 0.519 395 P HA 0.042 nan 4.420 nan 0.000 0.276 395 P C 0.031 177.397 177.300 0.110 0.000 1.261 395 P CA -0.434 62.723 63.100 0.094 0.000 0.800 395 P CB 1.129 32.859 31.700 0.050 0.000 1.066 396 Q N -1.106 118.747 119.800 0.088 0.000 2.482 396 Q HA 0.026 4.368 4.340 0.003 0.000 0.209 396 Q C -0.196 175.853 176.000 0.081 0.000 0.961 396 Q CA 0.433 56.289 55.803 0.087 0.000 0.945 396 Q CB -1.072 27.709 28.738 0.072 0.000 1.012 396 Q HN 0.233 nan 8.270 nan 0.000 0.515 397 T N 2.529 117.126 114.554 0.073 0.000 2.750 397 T HA -0.018 4.334 4.350 0.003 0.000 0.277 397 T C 1.261 176.009 174.700 0.079 0.000 0.996 397 T CA 0.109 62.249 62.100 0.067 0.000 1.195 397 T CB 0.407 69.310 68.868 0.058 0.000 0.963 397 T HN 0.293 nan 8.240 nan 0.000 0.516 398 L N 2.962 124.231 121.223 0.075 0.000 2.083 398 L HA -0.145 4.197 4.340 0.003 0.000 0.209 398 L C 2.790 179.711 176.870 0.085 0.000 1.083 398 L CA 1.537 56.427 54.840 0.083 0.000 0.752 398 L CB -0.719 41.387 42.059 0.078 0.000 0.899 398 L HN 0.753 nan 8.230 nan 0.000 0.433 399 S N -0.483 115.265 115.700 0.081 0.000 2.481 399 S HA -0.069 4.403 4.470 0.003 0.000 0.231 399 S C 1.642 176.314 174.600 0.120 0.000 0.996 399 S CA 0.757 59.011 58.200 0.089 0.000 0.942 399 S CB -0.451 62.792 63.200 0.072 0.000 0.768 399 S HN 0.375 nan 8.310 nan 0.000 0.520 400 V N -1.335 118.656 119.914 0.128 0.000 3.650 400 V HA 0.494 4.616 4.120 0.003 0.000 0.271 400 V C 1.115 177.370 176.094 0.268 0.000 1.281 400 V CA 0.033 62.440 62.300 0.178 0.000 1.120 400 V CB -0.931 30.964 31.823 0.121 0.000 0.856 400 V HN 0.407 nan 8.190 nan 0.000 0.443 401 G N 0.244 109.147 108.800 0.172 0.000 2.525 401 G HA2 0.445 4.407 3.960 0.003 0.000 0.287 401 G HA3 0.445 4.407 3.960 0.003 0.000 0.287 401 G C -0.469 174.298 174.900 -0.221 0.000 1.350 401 G CA 0.139 45.288 45.100 0.081 0.000 1.039 401 G HN 0.424 nan 8.290 nan 0.000 0.513 402 S N -0.349 115.019 115.700 -0.554 0.000 2.501 402 S HA 0.602 5.074 4.470 0.003 0.000 0.301 402 S C -2.664 171.728 174.600 -0.347 0.000 1.096 402 S CA -1.406 56.256 58.200 -0.896 0.000 1.063 402 S CB 1.596 64.025 63.200 -1.286 0.000 1.042 402 S HN 0.204 nan 8.310 nan 0.000 0.494 403 P HA 0.068 nan 4.420 nan 0.000 0.260 403 P C -0.813 176.432 177.300 -0.091 0.000 1.185 403 P CA 0.266 63.296 63.100 -0.116 0.000 0.763 403 P CB -0.165 31.542 31.700 0.012 0.000 0.776 404 F N 3.436 123.451 119.950 0.109 0.000 2.506 404 F HA 0.162 4.691 4.527 0.003 0.000 0.351 404 F C 1.716 177.598 175.800 0.136 0.000 1.136 404 F CA 0.202 58.254 58.000 0.086 0.000 1.298 404 F CB 0.024 39.036 39.000 0.020 0.000 1.145 404 F HN 0.348 nan 8.300 nan 0.000 0.593 405 R N -0.887 119.801 120.500 0.314 0.000 3.531 405 R HA -0.168 4.174 4.340 0.003 0.000 0.280 405 R C 0.256 176.720 176.300 0.273 0.000 1.130 405 R CA 0.867 57.100 56.100 0.221 0.000 0.757 405 R CB -2.531 27.817 30.300 0.079 0.000 1.218 405 R HN 0.806 nan 8.270 nan 0.000 0.454 406 T N -3.626 111.038 114.554 0.185 0.000 3.182 406 T HA 0.429 4.781 4.350 0.003 0.000 0.277 406 T C 1.185 175.920 174.700 0.059 0.000 1.013 406 T CA 0.329 62.486 62.100 0.096 0.000 0.900 406 T CB 1.114 69.994 68.868 0.020 0.000 1.098 406 T HN 0.745 nan 8.240 nan 0.000 0.543 407 G N 3.505 112.350 108.800 0.076 0.000 2.583 407 G HA2 -0.350 3.612 3.960 0.003 0.000 0.292 407 G HA3 -0.350 3.612 3.960 0.003 0.000 0.292 407 G C 0.735 175.666 174.900 0.053 0.000 1.203 407 G CA 0.464 45.599 45.100 0.059 0.000 0.987 407 G HN 1.180 nan 8.290 nan 0.000 0.554 408 I N -0.242 120.352 120.570 0.040 0.000 3.812 408 I HA 0.526 4.698 4.170 0.003 0.000 0.320 408 I C 0.933 177.070 176.117 0.034 0.000 1.276 408 I CA -0.359 60.967 61.300 0.043 0.000 1.164 408 I CB -0.339 37.683 38.000 0.037 0.000 1.009 408 I HN 0.250 nan 8.210 nan 0.000 0.431 409 L N 1.903 123.133 121.223 0.012 0.000 2.456 409 L HA 0.338 4.680 4.340 0.003 0.000 0.257 409 L C 0.712 177.575 176.870 -0.013 0.000 1.162 409 L CA -0.323 54.501 54.840 -0.026 0.000 0.808 409 L CB 0.194 42.207 42.059 -0.077 0.000 1.136 409 L HN 0.322 nan 8.230 nan 0.000 0.466 410 N N -0.484 118.170 118.700 -0.076 0.000 2.850 410 N HA -0.162 4.580 4.740 0.003 0.000 0.249 410 N C -0.099 175.605 175.510 0.324 0.000 1.060 410 N CA 0.999 54.028 53.050 -0.035 0.000 0.825 410 N CB -1.068 37.412 38.487 -0.010 0.000 1.132 410 N HN 0.706 nan 8.380 nan 0.000 0.564 411 A N 0.807 123.775 122.820 0.248 0.000 3.004 411 A HA 0.379 4.701 4.320 0.003 0.000 0.286 411 A C 1.514 179.217 177.584 0.198 0.000 1.632 411 A CA -0.298 51.888 52.037 0.248 0.000 1.339 411 A CB -0.158 18.936 19.000 0.156 0.000 1.136 411 A HN 0.266 nan 8.150 nan 0.000 0.577 412 L N 2.403 123.687 121.223 0.102 0.000 2.127 412 L HA -0.051 4.291 4.340 0.003 0.000 0.211 412 L C 1.391 178.181 176.870 -0.134 0.000 1.089 412 L CA 2.593 57.276 54.840 -0.263 0.000 0.757 412 L CB -0.183 41.288 42.059 -0.981 0.000 0.899 412 L HN 0.732 nan 8.230 nan 0.000 0.434 413 T N -7.217 107.347 114.554 0.017 0.000 2.812 413 T HA 0.445 4.797 4.350 0.003 0.000 0.294 413 T C -2.136 172.633 174.700 0.116 0.000 1.159 413 T CA -1.252 60.881 62.100 0.056 0.000 1.008 413 T CB 1.155 70.064 68.868 0.068 0.000 1.289 413 T HN -0.274 nan 8.240 nan 0.000 0.514 414 P HA -0.018 nan 4.420 nan 0.000 0.219 414 P C 1.102 178.471 177.300 0.115 0.000 1.146 414 P CA 1.041 64.200 63.100 0.098 0.000 0.808 414 P CB 0.131 31.878 31.700 0.078 0.000 0.779 415 Q N -3.108 116.771 119.800 0.132 0.000 2.217 415 Q HA 0.159 4.501 4.340 0.003 0.000 0.217 415 Q C 1.515 177.592 176.000 0.129 0.000 0.844 415 Q CA -0.171 55.705 55.803 0.122 0.000 0.957 415 Q CB -0.504 28.305 28.738 0.118 0.000 1.127 415 Q HN 0.266 nan 8.270 nan 0.000 0.503 416 F N 2.815 122.779 119.950 0.023 0.000 2.065 416 F HA -0.231 4.297 4.527 0.003 0.000 0.298 416 F C 1.813 177.623 175.800 0.018 0.000 1.112 416 F CA 1.797 59.800 58.000 0.005 0.000 1.212 416 F CB 0.200 39.198 39.000 -0.003 0.000 0.975 416 F HN -0.083 nan 8.300 nan 0.000 0.476 417 K N -0.229 120.152 120.400 -0.031 0.000 2.148 417 K HA -0.182 4.140 4.320 0.003 0.000 0.204 417 K C 2.335 178.860 176.600 -0.124 0.000 1.050 417 K CA 1.264 57.461 56.287 -0.151 0.000 0.942 417 K CB -0.280 32.238 32.500 0.029 0.000 0.724 417 K HN 0.292 nan 8.250 nan 0.000 0.446 418 R N 1.017 121.509 120.500 -0.014 0.000 2.066 418 R HA -0.102 4.240 4.340 0.003 0.000 0.232 418 R C 2.099 178.407 176.300 0.014 0.000 1.131 418 R CA 1.177 57.314 56.100 0.062 0.000 0.955 418 R CB -0.153 30.207 30.300 0.100 0.000 0.851 418 R HN -0.031 nan 8.270 nan 0.000 0.432 419 V N 1.230 121.111 119.914 -0.054 0.000 2.343 419 V HA -0.213 3.909 4.120 0.003 0.000 0.247 419 V C 2.505 178.520 176.094 -0.131 0.000 1.051 419 V CA 1.876 64.132 62.300 -0.074 0.000 1.036 419 V CB -0.712 31.055 31.823 -0.093 0.000 0.654 419 V HN 0.539 nan 8.190 nan 0.000 0.451 420 A N 0.002 122.648 122.820 -0.289 0.000 1.933 420 A HA -0.132 4.190 4.320 0.003 0.000 0.218 420 A C 2.416 179.929 177.584 -0.119 0.000 1.175 420 A CA 2.138 54.007 52.037 -0.279 0.000 0.628 420 A CB -0.719 17.958 19.000 -0.538 0.000 0.814 420 A HN 0.571 nan 8.150 nan 0.000 0.444 421 A N -0.120 122.657 122.820 -0.071 0.000 1.898 421 A HA -0.041 4.281 4.320 0.003 0.000 0.216 421 A C 2.123 179.779 177.584 0.121 0.000 1.181 421 A CA 1.426 53.574 52.037 0.185 0.000 0.620 421 A CB -0.569 18.686 19.000 0.426 0.000 0.819 421 A HN 0.488 nan 8.150 nan 0.000 0.442 422 I N -0.238 120.281 120.570 -0.084 0.000 2.179 422 I HA -0.272 3.900 4.170 0.003 0.000 0.242 422 I C 2.376 178.389 176.117 -0.173 0.000 1.088 422 I CA 1.249 62.389 61.300 -0.266 0.000 1.357 422 I CB -0.328 37.589 38.000 -0.137 0.000 1.051 422 I HN 0.296 nan 8.210 nan 0.000 0.409 423 L N -0.242 120.950 121.223 -0.053 0.000 2.093 423 L HA -0.192 4.150 4.340 0.003 0.000 0.208 423 L C 2.779 179.705 176.870 0.094 0.000 1.085 423 L CA 1.334 56.172 54.840 -0.004 0.000 0.755 423 L CB -0.675 41.439 42.059 0.091 0.000 0.904 423 L HN 0.298 nan 8.230 nan 0.000 0.435 424 S N 0.274 116.091 115.700 0.195 0.000 2.359 424 S HA -0.243 4.229 4.470 0.003 0.000 0.223 424 S C 1.610 176.369 174.600 0.264 0.000 1.039 424 S CA 2.145 60.546 58.200 0.334 0.000 1.042 424 S CB -0.195 63.230 63.200 0.376 0.000 0.915 424 S HN 0.413 nan 8.310 nan 0.000 0.439 425 D N 0.289 120.777 120.400 0.147 0.000 2.213 425 D HA 0.067 4.709 4.640 0.003 0.000 0.205 425 D C 1.892 178.037 176.300 -0.258 0.000 0.961 425 D CA 0.763 54.842 54.000 0.132 0.000 0.853 425 D CB -0.352 40.706 40.800 0.429 0.000 0.967 425 D HN 0.494 nan 8.370 nan 0.000 0.496 426 M N -0.168 118.955 119.600 -0.795 0.000 2.123 426 M HA -0.036 4.446 4.480 0.003 0.000 0.263 426 M C 1.486 177.480 176.300 -0.511 0.000 1.069 426 M CA 1.329 55.935 55.300 -1.157 0.000 1.133 426 M CB 0.213 32.091 32.600 -1.203 0.000 1.356 426 M HN -0.068 nan 8.290 nan 0.000 0.415 427 L N -1.514 119.458 121.223 -0.419 0.000 2.416 427 L HA 0.073 4.415 4.340 0.003 0.000 0.216 427 L C 1.133 177.526 176.870 -0.794 0.000 1.098 427 L CA 0.306 54.779 54.840 -0.612 0.000 0.840 427 L CB -0.004 41.562 42.059 -0.820 0.000 0.981 427 L HN 0.276 nan 8.230 nan 0.000 0.462 428 F N -1.701 118.219 119.950 -0.050 0.000 2.421 428 F HA 0.101 4.630 4.527 0.003 0.000 0.270 428 F C 2.481 178.295 175.800 0.022 0.000 0.894 428 F CA -0.156 57.851 58.000 0.012 0.000 1.128 428 F CB -0.224 38.821 39.000 0.074 0.000 1.011 428 F HN -0.237 nan 8.300 nan 0.000 0.788 429 Q N 0.244 120.186 119.800 0.237 0.000 2.083 429 Q HA -0.128 4.214 4.340 0.003 0.000 0.198 429 Q C 2.325 178.371 176.000 0.077 0.000 0.969 429 Q CA 1.676 57.584 55.803 0.175 0.000 0.838 429 Q CB -0.694 28.193 28.738 0.250 0.000 0.900 429 Q HN 0.369 nan 8.270 nan 0.000 0.436 430 S N 1.064 116.802 115.700 0.064 0.000 2.356 430 S HA -0.068 4.404 4.470 0.003 0.000 0.223 430 S C -0.857 173.687 174.600 -0.095 0.000 1.032 430 S CA 0.918 59.138 58.200 0.032 0.000 1.005 430 S CB -0.834 62.439 63.200 0.122 0.000 0.867 430 S HN 0.082 nan 8.310 nan 0.000 0.449 431 P HA -0.126 nan 4.420 nan 0.000 0.216 431 P C 1.562 178.715 177.300 -0.245 0.000 1.150 431 P CA 1.224 64.214 63.100 -0.184 0.000 0.843 431 P CB -0.145 31.510 31.700 -0.074 0.000 0.787 432 R N -0.013 120.401 120.500 -0.144 0.000 2.066 432 R HA -0.073 4.269 4.340 0.003 0.000 0.232 432 R C 2.263 178.430 176.300 -0.222 0.000 1.131 432 R CA 1.390 57.394 56.100 -0.160 0.000 0.955 432 R CB -0.253 30.004 30.300 -0.071 0.000 0.851 432 R HN 0.053 nan 8.270 nan 0.000 0.432 433 R N 0.007 120.396 120.500 -0.186 0.000 2.148 433 R HA -0.048 4.294 4.340 0.003 0.000 0.227 433 R C 2.238 178.392 176.300 -0.243 0.000 1.103 433 R CA 1.121 57.105 56.100 -0.193 0.000 0.983 433 R CB -0.133 30.093 30.300 -0.123 0.000 0.874 433 R HN 0.141 nan 8.270 nan 0.000 0.451 434 V N 1.409 121.121 119.914 -0.337 0.000 2.287 434 V HA -0.300 3.822 4.120 0.003 0.000 0.248 434 V C 2.346 178.163 176.094 -0.462 0.000 1.053 434 V CA 1.846 63.880 62.300 -0.443 0.000 1.027 434 V CB -0.345 30.998 31.823 -0.799 0.000 0.646 434 V HN 0.311 nan 8.190 nan 0.000 0.447 435 M N -0.904 118.345 119.600 -0.585 0.000 2.077 435 M HA -0.145 4.337 4.480 0.003 0.000 0.261 435 M C 2.216 178.312 176.300 -0.340 0.000 1.070 435 M CA 1.937 56.817 55.300 -0.700 0.000 1.125 435 M CB -0.484 31.619 32.600 -0.828 0.000 1.339 435 M HN 0.244 nan 8.290 nan 0.000 0.409 436 L N -0.167 120.893 121.223 -0.271 0.000 2.079 436 L HA -0.213 4.129 4.340 0.003 0.000 0.210 436 L C 2.653 179.439 176.870 -0.140 0.000 1.081 436 L CA 1.598 56.262 54.840 -0.292 0.000 0.752 436 L CB -0.799 40.887 42.059 -0.622 0.000 0.896 436 L HN 0.422 nan 8.230 nan 0.000 0.433 437 S N -0.833 114.804 115.700 -0.105 0.000 2.470 437 S HA 0.069 4.541 4.470 0.003 0.000 0.225 437 S C 2.013 176.599 174.600 -0.023 0.000 1.006 437 S CA 0.432 58.623 58.200 -0.015 0.000 0.934 437 S CB 0.010 63.197 63.200 -0.021 0.000 0.778 437 S HN 0.321 nan 8.310 nan 0.000 0.517 438 A N 2.158 124.930 122.820 -0.079 0.000 1.930 438 A HA 0.128 4.450 4.320 0.003 0.000 0.215 438 A C 1.887 179.475 177.584 0.006 0.000 1.176 438 A CA 1.291 53.312 52.037 -0.027 0.000 0.632 438 A CB -1.032 17.938 19.000 -0.049 0.000 0.819 438 A HN 0.631 nan 8.150 nan 0.000 0.445 439 T N -1.949 112.562 114.554 -0.072 0.000 3.855 439 T HA 0.379 4.731 4.350 0.003 0.000 0.306 439 T C 0.439 175.214 174.700 0.125 0.000 1.575 439 T CA -0.357 61.735 62.100 -0.013 0.000 1.214 439 T CB 0.160 68.945 68.868 -0.140 0.000 1.262 439 T HN 0.354 nan 8.240 nan 0.000 0.883 440 K N 1.073 121.559 120.400 0.144 0.000 2.365 440 K HA -0.028 4.294 4.320 0.003 0.000 0.199 440 K C 1.103 177.766 176.600 0.104 0.000 1.045 440 K CA 0.990 57.339 56.287 0.103 0.000 0.962 440 K CB 0.118 32.667 32.500 0.082 0.000 0.759 440 K HN 0.629 nan 8.250 nan 0.000 0.469 441 D N 0.113 120.611 120.400 0.163 0.000 2.358 441 D HA -0.016 4.626 4.640 0.003 0.000 0.224 441 D C 0.231 176.613 176.300 0.136 0.000 1.123 441 D CA -0.255 53.822 54.000 0.127 0.000 0.833 441 D CB -0.139 40.731 40.800 0.118 0.000 0.946 441 D HN -0.027 nan 8.370 nan 0.000 0.505 442 V N -3.195 116.808 119.914 0.149 0.000 3.001 442 V HA 0.576 4.698 4.120 0.003 0.000 0.314 442 V C -0.421 175.693 176.094 0.033 0.000 1.099 442 V CA -1.257 61.125 62.300 0.137 0.000 0.989 442 V CB 1.737 33.709 31.823 0.249 0.000 1.040 442 V HN -0.177 nan 8.190 nan 0.000 0.434 443 N N 3.361 122.075 118.700 0.024 0.000 2.518 443 N HA 0.470 5.212 4.740 0.003 0.000 0.266 443 N C -0.205 175.189 175.510 -0.194 0.000 1.196 443 N CA -0.189 52.795 53.050 -0.111 0.000 0.947 443 N CB 0.632 39.120 38.487 0.002 0.000 1.098 443 N HN 0.912 nan 8.380 nan 0.000 0.450 444 R N 0.664 120.878 120.500 -0.476 0.000 2.739 444 R HA 0.511 4.852 4.340 0.003 0.000 0.271 444 R C -1.383 174.622 176.300 -0.492 0.000 1.010 444 R CA -0.809 55.000 56.100 -0.484 0.000 0.897 444 R CB 1.751 31.562 30.300 -0.815 0.000 1.236 444 R HN 0.432 nan 8.270 nan 0.000 0.466 445 W N 0.399 121.469 121.300 -0.383 0.000 2.936 445 W HA 0.498 5.159 4.660 0.003 0.000 0.338 445 W C -0.701 175.794 176.519 -0.040 0.000 1.121 445 W CA -0.812 56.367 57.345 -0.277 0.000 1.209 445 W CB 2.920 31.872 29.460 -0.847 0.000 1.420 445 W HN 0.615 nan 8.180 nan 0.000 0.516 446 T N 1.735 116.581 114.554 0.487 0.000 2.883 446 T HA 0.679 5.031 4.350 0.003 0.000 0.301 446 T C -1.671 173.353 174.700 0.540 0.000 1.158 446 T CA -0.249 62.068 62.100 0.362 0.000 1.007 446 T CB 1.677 70.569 68.868 0.040 0.000 1.186 446 T HN 0.306 nan 8.240 nan 0.000 0.499 447 Y N 1.844 122.321 120.300 0.295 0.000 2.562 447 Y HA 0.867 5.419 4.550 0.003 0.000 0.345 447 Y C -1.964 174.004 175.900 0.113 0.000 1.045 447 Y CA -1.649 56.495 58.100 0.075 0.000 1.028 447 Y CB 1.188 39.578 38.460 -0.116 0.000 1.297 447 Y HN 0.591 nan 8.280 nan 0.000 0.463 448 L N 2.234 123.590 121.223 0.222 0.000 2.356 448 L HA 0.681 5.023 4.340 0.003 0.000 0.277 448 L C -0.803 176.227 176.870 0.267 0.000 0.996 448 L CA -0.273 54.689 54.840 0.204 0.000 0.822 448 L CB 2.117 44.253 42.059 0.128 0.000 1.256 448 L HN 0.785 nan 8.230 nan 0.000 0.413 449 S N 1.397 117.308 115.700 0.352 0.000 2.429 449 S HA 0.500 4.971 4.470 0.003 0.000 0.302 449 S C 0.575 175.305 174.600 0.216 0.000 1.115 449 S CA 0.034 58.447 58.200 0.355 0.000 1.095 449 S CB 0.585 64.132 63.200 0.580 0.000 0.987 449 S HN 0.782 nan 8.310 nan 0.000 0.474 450 T N 0.936 115.607 114.554 0.196 0.000 3.182 450 T HA 0.134 4.486 4.350 0.003 0.000 0.277 450 T C 1.315 176.054 174.700 0.065 0.000 1.013 450 T CA -0.316 61.844 62.100 0.099 0.000 0.900 450 T CB -0.359 68.567 68.868 0.097 0.000 1.098 450 T HN 0.808 nan 8.240 nan 0.000 0.543 451 H N 1.265 120.397 119.070 0.104 0.000 2.518 451 H HA 0.126 4.684 4.556 0.004 0.000 0.289 451 H C 1.165 176.502 175.328 0.015 0.000 1.051 451 H CA 0.468 56.544 56.048 0.047 0.000 1.280 451 H CB -0.293 29.444 29.762 -0.042 0.000 1.380 451 H HN 0.427 nan 8.280 nan 0.000 0.566 452 L N 1.341 122.373 121.223 -0.318 0.000 2.818 452 L HA 0.118 4.459 4.340 0.003 0.000 0.243 452 L C 0.233 177.091 176.870 -0.021 0.000 1.185 452 L CA -0.485 54.272 54.840 -0.138 0.000 0.988 452 L CB -0.319 41.623 42.059 -0.194 0.000 1.292 452 L HN 0.129 nan 8.230 nan 0.000 0.519 453 H N 1.444 120.478 119.070 -0.060 0.000 3.107 453 H HA -0.031 4.527 4.556 0.003 0.000 0.301 453 H C 0.766 176.088 175.328 -0.010 0.000 0.981 453 H CA 0.906 56.939 56.048 -0.024 0.000 1.443 453 H CB 0.095 29.842 29.762 -0.025 0.000 1.479 453 H HN 0.250 nan 8.280 nan 0.000 0.564 454 N N 2.214 120.619 118.700 -0.491 0.000 2.863 454 N HA -0.231 4.511 4.740 0.003 0.000 0.245 454 N C 0.362 175.793 175.510 -0.132 0.000 1.001 454 N CA 0.900 53.746 53.050 -0.340 0.000 0.901 454 N CB -0.838 37.454 38.487 -0.325 0.000 1.124 454 N HN 0.538 nan 8.380 nan 0.000 0.582 455 L N -0.497 120.696 121.223 -0.051 0.000 2.463 455 L HA 0.208 4.550 4.340 0.003 0.000 0.219 455 L C 0.080 176.987 176.870 0.062 0.000 1.088 455 L CA 0.515 55.379 54.840 0.041 0.000 0.849 455 L CB 0.567 42.704 42.059 0.130 0.000 1.012 455 L HN -0.052 nan 8.230 nan 0.000 0.468 456 V N 0.804 120.740 119.914 0.037 0.000 2.357 456 V HA 0.312 4.434 4.120 0.003 0.000 0.281 456 V C -2.346 173.733 176.094 -0.024 0.000 1.015 456 V CA -1.628 60.709 62.300 0.062 0.000 0.827 456 V CB 1.179 33.103 31.823 0.168 0.000 1.018 456 V HN -0.063 nan 8.190 nan 0.000 0.432 457 P HA 0.166 nan 4.420 nan 0.000 0.264 457 P C 0.362 177.529 177.300 -0.221 0.000 1.183 457 P CA 0.570 63.465 63.100 -0.343 0.000 0.763 457 P CB 0.111 31.556 31.700 -0.424 0.000 0.807 458 F N -0.689 119.259 119.950 -0.004 0.000 2.574 458 F HA -0.301 4.227 4.527 0.003 0.000 0.630 458 F C 1.448 177.326 175.800 0.129 0.000 0.496 458 F CA 1.301 59.321 58.000 0.033 0.000 0.836 458 F CB -1.970 36.943 39.000 -0.145 0.000 1.679 458 F HN 0.264 nan 8.300 nan 0.000 0.260 459 L N -1.045 120.294 121.223 0.194 0.000 2.357 459 L HA 0.434 4.776 4.340 0.003 0.000 0.211 459 L C 1.924 178.907 176.870 0.189 0.000 1.075 459 L CA 0.644 55.570 54.840 0.143 0.000 0.830 459 L CB -0.697 41.311 42.059 -0.085 0.000 0.996 459 L HN 0.572 nan 8.230 nan 0.000 0.467 460 G N 0.554 109.441 108.800 0.146 0.000 2.574 460 G HA2 -0.318 3.644 3.960 0.003 0.000 0.282 460 G HA3 -0.318 3.644 3.960 0.003 0.000 0.282 460 G C 0.102 175.106 174.900 0.174 0.000 1.257 460 G CA 0.094 45.268 45.100 0.122 0.000 0.956 460 G HN 0.155 nan 8.290 nan 0.000 0.560 461 T N 2.378 116.983 114.554 0.085 0.000 3.176 461 T HA 0.500 4.852 4.350 0.003 0.000 0.301 461 T C 0.318 175.034 174.700 0.026 0.000 1.115 461 T CA 0.592 62.651 62.100 -0.070 0.000 1.027 461 T CB -0.710 68.059 68.868 -0.165 0.000 1.063 461 T HN 0.737 nan 8.240 nan 0.000 0.669 462 F N 0.475 120.432 119.950 0.012 0.000 2.378 462 F HA 0.547 5.076 4.527 0.003 0.000 0.319 462 F C 0.678 176.535 175.800 0.095 0.000 1.155 462 F CA -1.654 56.377 58.000 0.051 0.000 1.157 462 F CB 0.170 39.186 39.000 0.027 0.000 1.252 462 F HN 0.361 nan 8.300 nan 0.000 0.550 463 H N 0.599 119.793 119.070 0.207 0.000 3.070 463 H HA 0.337 4.895 4.556 0.003 0.000 0.313 463 H C 1.092 176.560 175.328 0.233 0.000 0.997 463 H CA 1.072 57.188 56.048 0.114 0.000 1.438 463 H CB 0.379 30.181 29.762 0.068 0.000 1.455 463 H HN 0.988 nan 8.280 nan 0.000 0.575 464 G N 3.551 112.167 108.800 -0.306 0.000 2.225 464 G HA2 -0.445 3.517 3.960 0.003 0.000 0.254 464 G HA3 -0.445 3.517 3.960 0.003 0.000 0.254 464 G C 1.392 176.247 174.900 -0.074 0.000 0.988 464 G CA 0.938 45.964 45.100 -0.124 0.000 0.625 464 G HN 0.843 nan 8.290 nan 0.000 0.527 465 N N 1.349 119.844 118.700 -0.341 0.000 2.244 465 N HA -0.079 4.663 4.740 0.003 0.000 0.183 465 N C 1.822 177.172 175.510 -0.268 0.000 1.016 465 N CA 1.906 54.647 53.050 -0.515 0.000 0.866 465 N CB -0.354 37.453 38.487 -1.134 0.000 0.980 465 N HN 0.539 nan 8.380 nan 0.000 0.430 466 E N 1.584 121.701 120.200 -0.138 0.000 2.347 466 E HA -0.135 4.217 4.350 0.003 0.000 0.196 466 E C 1.782 178.272 176.600 -0.183 0.000 1.008 466 E CA 0.484 56.801 56.400 -0.138 0.000 0.852 466 E CB -0.520 28.905 29.700 -0.459 0.000 0.783 466 E HN 0.559 nan 8.360 nan 0.000 0.505 467 L N 1.346 122.538 121.223 -0.053 0.000 2.127 467 L HA -0.157 4.185 4.340 0.003 0.000 0.211 467 L C 2.859 179.731 176.870 0.004 0.000 1.089 467 L CA 1.626 56.545 54.840 0.132 0.000 0.757 467 L CB -0.899 41.316 42.059 0.260 0.000 0.899 467 L HN 0.217 nan 8.230 nan 0.000 0.434 468 I N -3.884 116.541 120.570 -0.242 0.000 2.493 468 I HA -0.227 3.945 4.170 0.003 0.000 0.254 468 I C 2.050 177.932 176.117 -0.392 0.000 1.160 468 I CA 1.448 62.549 61.300 -0.332 0.000 1.445 468 I CB -0.411 37.313 38.000 -0.459 0.000 1.086 468 I HN -0.036 nan 8.210 nan 0.000 0.433 469 F N 1.358 121.235 119.950 -0.121 0.000 2.512 469 F HA 0.089 4.618 4.527 0.003 0.000 0.296 469 F C 2.581 178.224 175.800 -0.263 0.000 1.110 469 F CA 0.823 58.721 58.000 -0.170 0.000 1.446 469 F CB -0.668 38.206 39.000 -0.211 0.000 1.092 469 F HN 0.096 nan 8.300 nan 0.000 0.554 470 Q N -1.447 118.221 119.800 -0.220 0.000 2.250 470 Q HA 0.033 4.375 4.340 0.003 0.000 0.200 470 Q C 0.895 176.404 176.000 -0.820 0.000 0.941 470 Q CA 1.063 56.522 55.803 -0.574 0.000 0.872 470 Q CB 0.061 28.351 28.738 -0.747 0.000 0.965 470 Q HN 0.383 nan 8.270 nan 0.000 0.480 471 F N -1.354 118.510 119.950 -0.144 0.000 2.746 471 F HA 0.265 4.794 4.527 0.003 0.000 0.320 471 F C 1.325 177.030 175.800 -0.159 0.000 1.097 471 F CA -0.225 57.673 58.000 -0.170 0.000 1.195 471 F CB 0.556 39.449 39.000 -0.179 0.000 1.056 471 F HN 0.017 nan 8.300 nan 0.000 0.562 472 N N 0.040 118.724 118.700 -0.026 0.000 2.802 472 N HA 0.107 4.849 4.740 0.003 0.000 0.254 472 N C -0.664 174.824 175.510 -0.037 0.000 1.012 472 N CA 0.831 53.861 53.050 -0.034 0.000 0.986 472 N CB 1.250 39.707 38.487 -0.050 0.000 1.711 472 N HN -0.121 nan 8.380 nan 0.000 0.581 473 V N 0.490 120.385 119.914 -0.032 0.000 2.569 473 V HA 0.581 4.703 4.120 0.003 0.000 0.301 473 V C -1.292 174.845 176.094 0.071 0.000 1.044 473 V CA -0.913 61.398 62.300 0.018 0.000 0.874 473 V CB 1.064 32.916 31.823 0.049 0.000 1.002 473 V HN 0.096 nan 8.190 nan 0.000 0.424 474 N N 5.309 124.027 118.700 0.030 0.000 3.083 474 N HA 0.637 5.379 4.740 0.003 0.000 0.260 474 N C -0.242 175.290 175.510 0.038 0.000 1.163 474 N CA -0.359 52.700 53.050 0.016 0.000 1.060 474 N CB 0.508 38.953 38.487 -0.069 0.000 1.345 474 N HN 0.904 nan 8.380 nan 0.000 0.515 475 I N -3.323 117.328 120.570 0.136 0.000 3.322 475 I HA 0.844 5.016 4.170 0.003 0.000 0.313 475 I C 1.071 177.176 176.117 -0.020 0.000 1.129 475 I CA -0.967 60.393 61.300 0.100 0.000 0.963 475 I CB 1.295 39.407 38.000 0.186 0.000 1.273 475 I HN 0.371 nan 8.210 nan 0.000 0.473 476 G N 2.220 110.962 108.800 -0.097 0.000 2.583 476 G HA2 -0.235 3.727 3.960 0.003 0.000 0.292 476 G HA3 -0.235 3.727 3.960 0.003 0.000 0.292 476 G C -1.829 172.820 174.900 -0.420 0.000 1.203 476 G CA 0.307 45.215 45.100 -0.321 0.000 0.987 476 G HN 0.756 nan 8.290 nan 0.000 0.554 477 P HA 0.312 nan 4.420 nan 0.000 0.255 477 P C 1.449 178.581 177.300 -0.279 0.000 1.357 477 P CA 1.345 64.179 63.100 -0.444 0.000 0.839 477 P CB -0.048 31.345 31.700 -0.512 0.000 1.356 478 A N 1.522 124.190 122.820 -0.254 0.000 1.917 478 A HA -0.256 4.066 4.320 0.003 0.000 0.219 478 A C 2.151 179.635 177.584 -0.167 0.000 1.182 478 A CA 1.953 53.924 52.037 -0.110 0.000 0.633 478 A CB -1.721 17.239 19.000 -0.067 0.000 0.819 478 A HN 0.281 nan 8.150 nan 0.000 0.448 479 N N -0.330 118.250 118.700 -0.201 0.000 2.205 479 N HA -0.119 4.623 4.740 0.003 0.000 0.186 479 N C 1.888 177.204 175.510 -0.324 0.000 1.015 479 N CA 1.234 54.143 53.050 -0.236 0.000 0.862 479 N CB -0.099 38.260 38.487 -0.214 0.000 0.986 479 N HN 0.480 nan 8.380 nan 0.000 0.429 480 S N 0.186 115.665 115.700 -0.369 0.000 2.357 480 S HA -0.081 4.391 4.470 0.003 0.000 0.221 480 S C 1.541 175.850 174.600 -0.485 0.000 1.031 480 S CA 0.906 58.830 58.200 -0.460 0.000 0.982 480 S CB -0.375 62.564 63.200 -0.436 0.000 0.853 480 S HN 0.362 nan 8.310 nan 0.000 0.458 481 Y N 1.759 121.789 120.300 -0.450 0.000 2.293 481 Y HA 0.036 4.588 4.550 0.003 0.000 0.291 481 Y C 2.015 177.575 175.900 -0.566 0.000 1.137 481 Y CA 0.610 58.279 58.100 -0.719 0.000 1.202 481 Y CB -0.446 37.751 38.460 -0.440 0.000 0.990 481 Y HN 0.166 nan 8.280 nan 0.000 0.537 482 L N -0.853 120.218 121.223 -0.254 0.000 2.071 482 L HA -0.101 4.241 4.340 0.003 0.000 0.201 482 L C 2.418 179.283 176.870 -0.009 0.000 1.076 482 L CA 1.188 55.893 54.840 -0.224 0.000 0.755 482 L CB -0.442 41.396 42.059 -0.368 0.000 0.915 482 L HN 0.018 nan 8.230 nan 0.000 0.445 483 R N -1.092 119.340 120.500 -0.113 0.000 2.075 483 R HA -0.098 4.244 4.340 0.003 0.000 0.226 483 R C 2.326 178.664 176.300 0.062 0.000 1.114 483 R CA 1.102 57.168 56.100 -0.058 0.000 0.972 483 R CB -0.393 29.794 30.300 -0.188 0.000 0.869 483 R HN 0.211 nan 8.270 nan 0.000 0.437 484 Y N -0.231 120.104 120.300 0.059 0.000 2.224 484 Y HA -0.165 4.387 4.550 0.003 0.000 0.289 484 Y C 2.011 178.129 175.900 0.363 0.000 1.146 484 Y CA 0.952 59.168 58.100 0.193 0.000 1.182 484 Y CB -0.239 38.399 38.460 0.296 0.000 0.983 484 Y HN -0.043 nan 8.280 nan 0.000 0.524 485 F N -1.022 119.101 119.950 0.288 0.000 2.234 485 F HA -0.067 4.462 4.527 0.003 0.000 0.296 485 F C 2.234 178.132 175.800 0.164 0.000 1.089 485 F CA 0.247 58.370 58.000 0.205 0.000 1.343 485 F CB -1.264 37.878 39.000 0.237 0.000 1.040 485 F HN 0.015 nan 8.300 nan 0.000 0.498 486 I N -0.857 119.943 120.570 0.384 0.000 2.179 486 I HA -0.328 3.844 4.170 0.003 0.000 0.242 486 I C 2.711 178.940 176.117 0.187 0.000 1.088 486 I CA 1.589 63.037 61.300 0.248 0.000 1.357 486 I CB -0.602 37.538 38.000 0.233 0.000 1.051 486 I HN 0.081 nan 8.210 nan 0.000 0.409 487 S N 0.535 116.371 115.700 0.226 0.000 2.370 487 S HA -0.249 4.223 4.470 0.003 0.000 0.226 487 S C 2.071 176.793 174.600 0.204 0.000 1.033 487 S CA 1.483 59.830 58.200 0.245 0.000 1.011 487 S CB -0.455 62.894 63.200 0.249 0.000 0.852 487 S HN 0.409 nan 8.310 nan 0.000 0.457 488 F N 2.213 122.183 119.950 0.034 0.000 2.134 488 F HA 0.062 4.591 4.527 0.004 0.000 0.299 488 F C 2.346 178.148 175.800 0.003 0.000 1.097 488 F CA 1.111 59.074 58.000 -0.062 0.000 1.264 488 F CB -0.876 38.026 39.000 -0.164 0.000 1.001 488 F HN 0.275 nan 8.300 nan 0.000 0.479 489 A N -0.046 122.795 122.820 0.035 0.000 1.972 489 A HA -0.186 4.136 4.320 0.003 0.000 0.219 489 A C 2.131 179.622 177.584 -0.155 0.000 1.169 489 A CA 1.833 53.840 52.037 -0.050 0.000 0.635 489 A CB -0.794 18.189 19.000 -0.028 0.000 0.810 489 A HN 0.529 nan 8.150 nan 0.000 0.446 490 N N -1.510 117.052 118.700 -0.230 0.000 2.251 490 N HA -0.052 4.690 4.740 0.003 0.000 0.181 490 N C 0.732 175.784 175.510 -0.763 0.000 1.019 490 N CA 1.160 53.908 53.050 -0.504 0.000 0.862 490 N CB -0.068 38.022 38.487 -0.663 0.000 0.992 490 N HN 0.624 nan 8.380 nan 0.000 0.429 491 H N -1.169 117.774 119.070 -0.212 0.000 3.233 491 H HA 0.187 4.745 4.556 0.003 0.000 0.263 491 H C -0.331 174.840 175.328 -0.262 0.000 1.168 491 H CA -0.107 55.804 56.048 -0.227 0.000 1.159 491 H CB 0.412 30.113 29.762 -0.101 0.000 1.593 491 H HN 0.343 nan 8.280 nan 0.000 0.580 492 H N 0.835 119.671 119.070 -0.390 0.000 2.820 492 H HA -0.157 4.401 4.556 0.003 0.000 0.295 492 H C -0.406 174.673 175.328 -0.415 0.000 1.187 492 H CA 0.786 56.392 56.048 -0.737 0.000 1.144 492 H CB -0.477 29.055 29.762 -0.382 0.000 1.354 492 H HN 0.350 nan 8.280 nan 0.000 0.395 493 D N -0.430 119.884 120.400 -0.143 0.000 2.966 493 D HA 0.093 4.735 4.640 0.003 0.000 0.222 493 D C -2.311 173.920 176.300 -0.115 0.000 1.292 493 D CA -1.753 52.139 54.000 -0.180 0.000 0.907 493 D CB 1.959 42.789 40.800 0.051 0.000 1.621 493 D HN -0.077 nan 8.370 nan 0.000 0.557 494 P HA 0.060 nan 4.420 nan 0.000 0.245 494 P C 0.241 177.662 177.300 0.201 0.000 1.212 494 P CA 0.210 63.272 63.100 -0.063 0.000 0.774 494 P CB 0.444 31.860 31.700 -0.473 0.000 0.999 495 N N -0.099 118.675 118.700 0.125 0.000 2.279 495 N HA 0.099 4.841 4.740 0.003 0.000 0.226 495 N C -0.303 175.266 175.510 0.098 0.000 1.126 495 N CA 0.003 53.165 53.050 0.186 0.000 0.846 495 N CB 1.085 39.680 38.487 0.179 0.000 1.050 495 N HN 0.033 nan 8.380 nan 0.000 0.502 496 V N 0.340 120.290 119.914 0.060 0.000 2.333 496 V HA 0.426 4.548 4.120 0.003 0.000 0.274 496 V C 1.101 177.202 176.094 0.011 0.000 1.028 496 V CA -0.530 61.744 62.300 -0.043 0.000 0.851 496 V CB 0.684 32.328 31.823 -0.298 0.000 1.000 496 V HN 0.448 nan 8.190 nan 0.000 0.456 497 G N 4.204 113.004 108.800 -0.001 0.000 2.246 497 G HA2 -0.289 3.673 3.960 0.003 0.000 0.273 497 G HA3 -0.289 3.673 3.960 0.003 0.000 0.273 497 G C 0.709 175.609 174.900 -0.001 0.000 1.055 497 G CA 0.751 45.853 45.100 0.004 0.000 0.851 497 G HN 0.987 nan 8.290 nan 0.000 0.500 498 T N -3.272 111.274 114.554 -0.013 0.000 3.044 498 T HA 0.141 4.493 4.350 0.003 0.000 0.255 498 T C 1.179 175.814 174.700 -0.109 0.000 1.073 498 T CA 1.031 63.082 62.100 -0.082 0.000 1.125 498 T CB -0.055 68.728 68.868 -0.142 0.000 0.908 498 T HN 1.243 nan 8.240 nan 0.000 0.480 499 N N 0.786 119.449 118.700 -0.062 0.000 2.754 499 N HA -0.141 4.601 4.740 0.003 0.000 0.248 499 N C -0.865 174.595 175.510 -0.083 0.000 1.093 499 N CA 0.152 53.169 53.050 -0.054 0.000 0.699 499 N CB -1.130 37.325 38.487 -0.054 0.000 1.016 499 N HN 0.536 nan 8.380 nan 0.000 0.552 500 L N 0.302 121.468 121.223 -0.095 0.000 2.283 500 L HA 0.531 4.873 4.340 0.003 0.000 0.259 500 L C 0.394 177.289 176.870 0.042 0.000 1.027 500 L CA -1.139 53.633 54.840 -0.113 0.000 0.828 500 L CB 0.980 42.798 42.059 -0.401 0.000 1.380 500 L HN -0.005 nan 8.230 nan 0.000 0.425 501 L N 1.596 122.874 121.223 0.092 0.000 2.559 501 L HA -0.052 4.290 4.340 0.003 0.000 0.282 501 L C 0.324 177.346 176.870 0.254 0.000 1.232 501 L CA 0.322 55.246 54.840 0.139 0.000 0.885 501 L CB 0.290 42.403 42.059 0.091 0.000 1.131 501 L HN 0.575 nan 8.230 nan 0.000 0.498 502 Q N 4.423 124.343 119.800 0.200 0.000 2.247 502 Q HA -0.046 4.296 4.340 0.003 0.000 0.288 502 Q C -1.393 174.788 176.000 0.303 0.000 1.079 502 Q CA 0.602 56.551 55.803 0.242 0.000 0.932 502 Q CB 0.271 29.110 28.738 0.169 0.000 1.133 502 Q HN 0.571 nan 8.270 nan 0.000 0.377 503 W N 6.808 128.178 121.300 0.116 0.000 2.283 503 W HA 0.336 4.998 4.660 0.004 0.000 0.317 503 W C -1.227 175.437 176.519 0.242 0.000 1.042 503 W CA -1.297 56.094 57.345 0.077 0.000 1.348 503 W CB 0.500 29.854 29.460 -0.177 0.000 1.216 503 W HN 0.650 nan 8.180 nan 0.000 0.404 504 D N 4.442 125.140 120.400 0.497 0.000 2.345 504 D HA -0.005 4.637 4.640 0.003 0.000 0.247 504 D C 0.526 176.899 176.300 0.122 0.000 1.108 504 D CA 0.091 54.255 54.000 0.274 0.000 0.894 504 D CB 1.215 42.105 40.800 0.149 0.000 1.203 504 D HN 0.491 nan 8.370 nan 0.000 0.430 505 Q N 1.324 120.967 119.800 -0.262 0.000 2.421 505 Q HA 0.048 4.390 4.340 0.003 0.000 0.255 505 Q C -0.602 175.152 176.000 -0.409 0.000 1.013 505 Q CA -0.484 54.756 55.803 -0.939 0.000 0.895 505 Q CB 0.474 28.421 28.738 -1.320 0.000 1.271 505 Q HN 0.466 nan 8.270 nan 0.000 0.460 506 Y N 2.197 122.193 120.300 -0.506 0.000 2.526 506 Y HA 0.153 4.704 4.550 0.003 0.000 0.330 506 Y C -0.390 175.352 175.900 -0.264 0.000 1.156 506 Y CA 0.710 58.648 58.100 -0.269 0.000 1.419 506 Y CB 0.762 39.090 38.460 -0.221 0.000 1.250 506 Y HN 0.805 nan 8.280 nan 0.000 0.540 507 T N 1.462 115.652 114.554 -0.606 0.000 2.916 507 T HA 0.273 4.624 4.350 0.003 0.000 0.292 507 T C 0.338 174.670 174.700 -0.613 0.000 1.055 507 T CA -0.845 60.999 62.100 -0.427 0.000 1.009 507 T CB 1.602 70.305 68.868 -0.276 0.000 1.118 507 T HN 0.653 nan 8.240 nan 0.000 0.497 508 D N 0.566 120.775 120.400 -0.319 0.000 2.178 508 D HA -0.079 4.563 4.640 0.003 0.000 0.202 508 D C 1.640 177.804 176.300 -0.227 0.000 0.974 508 D CA 1.156 55.012 54.000 -0.241 0.000 0.841 508 D CB 0.367 41.114 40.800 -0.088 0.000 0.953 508 D HN 0.725 nan 8.370 nan 0.000 0.478 509 E N 0.326 120.410 120.200 -0.193 0.000 2.028 509 E HA -0.061 4.291 4.350 0.003 0.000 0.190 509 E C 2.099 178.598 176.600 -0.168 0.000 0.984 509 E CA 0.966 57.278 56.400 -0.147 0.000 0.800 509 E CB -0.062 29.572 29.700 -0.110 0.000 0.758 509 E HN 0.211 nan 8.360 nan 0.000 0.448 510 G N 0.050 108.725 108.800 -0.209 0.000 2.887 510 G HA2 -0.063 3.899 3.960 0.003 0.000 0.211 510 G HA3 -0.063 3.899 3.960 0.003 0.000 0.211 510 G C 0.118 174.877 174.900 -0.235 0.000 1.152 510 G CA -0.281 44.709 45.100 -0.183 0.000 0.769 510 G HN 0.045 nan 8.290 nan 0.000 0.541 511 K N 0.508 120.640 120.400 -0.447 0.000 3.156 511 K HA -0.170 4.152 4.320 0.003 0.000 0.266 511 K C -0.616 175.881 176.600 -0.172 0.000 0.966 511 K CA 0.480 56.453 56.287 -0.523 0.000 0.719 511 K CB -0.862 31.502 32.500 -0.227 0.000 1.333 511 K HN 0.440 nan 8.250 nan 0.000 0.468 512 E N 0.587 120.693 120.200 -0.157 0.000 2.392 512 E HA 0.280 4.632 4.350 0.003 0.000 0.264 512 E C 0.175 176.895 176.600 0.200 0.000 1.024 512 E CA 0.429 56.847 56.400 0.030 0.000 0.903 512 E CB 0.664 30.377 29.700 0.021 0.000 0.963 512 E HN 0.312 nan 8.360 nan 0.000 0.432 513 M N 3.307 123.022 119.600 0.191 0.000 2.371 513 M HA 0.324 4.806 4.480 0.003 0.000 0.287 513 M C -1.874 174.475 176.300 0.082 0.000 1.149 513 M CA -1.124 54.309 55.300 0.222 0.000 0.929 513 M CB 1.206 33.919 32.600 0.188 0.000 1.683 513 M HN 0.513 nan 8.290 nan 0.000 0.470 514 L N 3.655 124.819 121.223 -0.097 0.000 2.349 514 L HA 0.411 4.753 4.340 0.003 0.000 0.275 514 L C -0.556 176.159 176.870 -0.258 0.000 1.115 514 L CA 0.627 55.199 54.840 -0.447 0.000 0.820 514 L CB 1.038 42.253 42.059 -1.406 0.000 1.135 514 L HN 0.794 nan 8.230 nan 0.000 0.445 515 E N 5.145 125.210 120.200 -0.225 0.000 2.113 515 E HA 0.369 4.721 4.350 0.003 0.000 0.273 515 E C -1.137 175.246 176.600 -0.361 0.000 0.924 515 E CA -0.518 55.784 56.400 -0.163 0.000 0.764 515 E CB 0.854 30.525 29.700 -0.049 0.000 1.104 515 E HN 0.604 nan 8.360 nan 0.000 0.406 516 I N 5.496 125.922 120.570 -0.239 0.000 2.315 516 I HA 0.238 4.410 4.170 0.003 0.000 0.291 516 I C 0.113 176.183 176.117 -0.078 0.000 1.006 516 I CA -0.633 60.505 61.300 -0.271 0.000 1.265 516 I CB 0.502 38.342 38.000 -0.268 0.000 1.387 516 I HN 0.518 nan 8.210 nan 0.000 0.475 517 H N 4.583 123.638 119.070 -0.025 0.000 2.810 517 H HA 0.331 4.890 4.556 0.004 0.000 0.316 517 H C 0.600 175.920 175.328 -0.013 0.000 1.426 517 H CA -1.088 54.972 56.048 0.020 0.000 1.413 517 H CB 0.790 30.553 29.762 0.003 0.000 1.874 517 H HN 0.512 nan 8.280 nan 0.000 0.737 518 M N 0.517 120.208 119.600 0.152 0.000 2.117 518 M HA -0.143 4.339 4.480 0.003 0.000 0.262 518 M C 1.354 177.631 176.300 -0.038 0.000 1.065 518 M CA 2.469 57.780 55.300 0.019 0.000 1.114 518 M CB -0.354 32.281 32.600 0.059 0.000 1.361 518 M HN 0.755 nan 8.290 nan 0.000 0.408 519 T N -3.257 111.302 114.554 0.010 0.000 2.975 519 T HA 0.245 4.597 4.350 0.003 0.000 0.261 519 T C 0.076 174.761 174.700 -0.025 0.000 0.984 519 T CA -0.089 61.998 62.100 -0.022 0.000 0.911 519 T CB -0.087 68.779 68.868 -0.003 0.000 1.127 519 T HN 0.498 nan 8.240 nan 0.000 0.514 520 D N 0.463 120.867 120.400 0.007 0.000 2.579 520 D HA 0.376 5.018 4.640 0.003 0.000 0.257 520 D C -1.540 174.692 176.300 -0.113 0.000 1.176 520 D CA -0.659 53.332 54.000 -0.015 0.000 0.914 520 D CB 1.430 42.261 40.800 0.051 0.000 1.431 520 D HN 0.216 nan 8.370 nan 0.000 0.454 521 N N -1.041 117.561 118.700 -0.163 0.000 2.380 521 N HA 0.638 5.380 4.740 0.003 0.000 0.290 521 N C -1.566 173.804 175.510 -0.232 0.000 1.236 521 N CA -0.903 51.954 53.050 -0.321 0.000 0.780 521 N CB 3.191 41.549 38.487 -0.215 0.000 1.438 521 N HN 0.269 nan 8.380 nan 0.000 0.491 522 V N 1.345 121.097 119.914 -0.270 0.000 3.012 522 V HA 0.452 4.574 4.120 0.003 0.000 0.307 522 V C -1.323 174.715 176.094 -0.093 0.000 1.166 522 V CA -0.695 61.544 62.300 -0.103 0.000 0.974 522 V CB 2.106 33.930 31.823 0.003 0.000 1.040 522 V HN 0.595 nan 8.190 nan 0.000 0.428 523 M N 5.296 124.877 119.600 -0.032 0.000 2.250 523 M HA 0.572 5.054 4.480 0.003 0.000 0.344 523 M C 0.038 176.345 176.300 0.012 0.000 1.150 523 M CA 0.131 55.425 55.300 -0.011 0.000 1.147 523 M CB 1.141 33.761 32.600 0.033 0.000 1.498 523 M HN 0.899 nan 8.290 nan 0.000 0.461 524 R N 0.410 120.927 120.500 0.027 0.000 3.145 524 R HA 0.848 5.190 4.340 0.003 0.000 0.253 524 R C -0.959 175.376 176.300 0.058 0.000 1.289 524 R CA -0.841 55.287 56.100 0.046 0.000 1.030 524 R CB 0.837 31.173 30.300 0.061 0.000 1.387 524 R HN 0.603 nan 8.270 nan 0.000 0.466 525 T N -2.392 112.202 114.554 0.066 0.000 2.906 525 T HA 0.273 4.625 4.350 0.003 0.000 0.295 525 T C -0.928 173.816 174.700 0.074 0.000 1.075 525 T CA -0.834 61.298 62.100 0.053 0.000 1.005 525 T CB 1.675 70.548 68.868 0.009 0.000 1.136 525 T HN 0.533 nan 8.240 nan 0.000 0.498 526 D N 1.389 121.819 120.400 0.050 0.000 2.558 526 D HA 0.208 4.850 4.640 0.003 0.000 0.221 526 D C 0.260 176.444 176.300 -0.194 0.000 1.143 526 D CA -0.489 53.478 54.000 -0.054 0.000 1.010 526 D CB -0.131 40.691 40.800 0.036 0.000 1.068 526 D HN 0.631 nan 8.370 nan 0.000 0.511 527 D N 0.506 120.808 120.400 -0.163 0.000 2.503 527 D HA -0.002 4.640 4.640 0.003 0.000 0.218 527 D C 0.089 176.324 176.300 -0.109 0.000 1.183 527 D CA -0.426 53.502 54.000 -0.120 0.000 0.827 527 D CB -0.885 39.900 40.800 -0.024 0.000 1.034 527 D HN 0.376 nan 8.370 nan 0.000 0.510 528 Y N 0.128 120.408 120.300 -0.034 0.000 2.307 528 Y HA 0.529 5.081 4.550 0.003 0.000 0.324 528 Y C 1.009 176.871 175.900 -0.063 0.000 1.238 528 Y CA -1.510 56.550 58.100 -0.067 0.000 1.280 528 Y CB 0.624 39.015 38.460 -0.114 0.000 1.248 528 Y HN -0.267 nan 8.280 nan 0.000 0.508 529 R N 1.802 122.357 120.500 0.091 0.000 3.184 529 R HA -0.242 4.100 4.340 0.003 0.000 0.242 529 R C 0.490 176.787 176.300 -0.005 0.000 0.907 529 R CA 0.930 57.048 56.100 0.031 0.000 0.618 529 R CB -1.826 28.533 30.300 0.099 0.000 1.016 529 R HN 0.902 nan 8.270 nan 0.000 0.469 530 I N -0.017 120.527 120.570 -0.043 0.000 2.179 530 I HA -0.282 3.890 4.170 0.003 0.000 0.242 530 I C 2.612 178.706 176.117 -0.038 0.000 1.088 530 I CA 1.612 62.880 61.300 -0.054 0.000 1.357 530 I CB -0.240 37.725 38.000 -0.059 0.000 1.051 530 I HN 0.413 nan 8.210 nan 0.000 0.409 531 E N 0.937 121.104 120.200 -0.054 0.000 2.077 531 E HA -0.177 4.175 4.350 0.003 0.000 0.193 531 E C 2.266 178.821 176.600 -0.075 0.000 0.989 531 E CA 1.291 57.651 56.400 -0.066 0.000 0.800 531 E CB -0.177 29.473 29.700 -0.082 0.000 0.746 531 E HN 0.516 nan 8.360 nan 0.000 0.452 532 G N 1.097 109.840 108.800 -0.095 0.000 2.414 532 G HA2 -0.230 3.732 3.960 0.003 0.000 0.215 532 G HA3 -0.230 3.732 3.960 0.003 0.000 0.215 532 G C 1.579 176.545 174.900 0.111 0.000 1.188 532 G CA 0.760 45.822 45.100 -0.063 0.000 0.783 532 G HN 0.209 nan 8.290 nan 0.000 0.537 533 I N 0.643 121.337 120.570 0.208 0.000 2.315 533 I HA -0.138 4.034 4.170 0.003 0.000 0.248 533 I C 2.984 179.205 176.117 0.174 0.000 1.117 533 I CA 1.107 62.584 61.300 0.295 0.000 1.404 533 I CB -0.182 37.936 38.000 0.197 0.000 1.071 533 I HN 0.238 nan 8.210 nan 0.000 0.419 534 S N 1.122 116.860 115.700 0.062 0.000 2.370 534 S HA -0.257 4.215 4.470 0.003 0.000 0.226 534 S C 1.859 176.478 174.600 0.031 0.000 1.033 534 S CA 2.226 60.444 58.200 0.030 0.000 1.011 534 S CB -0.427 62.769 63.200 -0.006 0.000 0.852 534 S HN 0.481 nan 8.310 nan 0.000 0.457 535 N N -0.152 118.530 118.700 -0.030 0.000 2.166 535 N HA -0.047 4.695 4.740 0.003 0.000 0.186 535 N C 1.329 176.828 175.510 -0.017 0.000 1.019 535 N CA 1.603 54.604 53.050 -0.082 0.000 0.856 535 N CB -0.435 37.932 38.487 -0.201 0.000 0.993 535 N HN 0.382 nan 8.380 nan 0.000 0.426 536 F N 1.199 121.208 119.950 0.099 0.000 2.186 536 F HA 0.040 4.569 4.527 0.003 0.000 0.299 536 F C 2.237 178.162 175.800 0.209 0.000 1.090 536 F CA 0.849 58.932 58.000 0.139 0.000 1.307 536 F CB -0.523 38.552 39.000 0.125 0.000 1.019 536 F HN 0.171 nan 8.300 nan 0.000 0.489 537 E N -0.672 119.704 120.200 0.294 0.000 2.110 537 E HA -0.175 4.177 4.350 0.003 0.000 0.193 537 E C 2.027 178.752 176.600 0.209 0.000 0.988 537 E CA 1.896 58.400 56.400 0.172 0.000 0.804 537 E CB -0.258 29.462 29.700 0.034 0.000 0.745 537 E HN 0.460 nan 8.360 nan 0.000 0.458 538 T N -2.107 112.549 114.554 0.171 0.000 2.990 538 T HA -0.004 4.348 4.350 0.003 0.000 0.250 538 T C 0.688 175.472 174.700 0.141 0.000 1.041 538 T CA -0.191 61.992 62.100 0.139 0.000 1.010 538 T CB 0.231 69.139 68.868 0.067 0.000 1.003 538 T HN -0.177 nan 8.240 nan 0.000 0.499 539 D N 3.148 123.625 120.400 0.128 0.000 2.435 539 D HA 0.185 4.827 4.640 0.003 0.000 0.230 539 D C 1.735 178.071 176.300 0.060 0.000 1.215 539 D CA -0.283 53.743 54.000 0.043 0.000 0.947 539 D CB 1.029 41.795 40.800 -0.056 0.000 1.048 539 D HN 0.197 nan 8.370 nan 0.000 0.512 540 V N 1.843 121.836 119.914 0.132 0.000 2.568 540 V HA -0.255 3.867 4.120 0.003 0.000 0.253 540 V C 1.439 177.609 176.094 0.128 0.000 1.072 540 V CA 1.552 63.982 62.300 0.217 0.000 1.084 540 V CB -0.933 30.951 31.823 0.101 0.000 0.676 540 V HN 0.344 nan 8.190 nan 0.000 0.469 541 N N 0.312 119.010 118.700 -0.002 0.000 2.571 541 N HA 0.140 4.881 4.740 0.003 0.000 0.189 541 N C 1.504 176.932 175.510 -0.136 0.000 1.154 541 N CA 0.627 53.659 53.050 -0.031 0.000 0.907 541 N CB -0.252 38.213 38.487 -0.037 0.000 0.977 541 N HN 0.481 nan 8.380 nan 0.000 0.449 542 L N -0.454 120.543 121.223 -0.377 0.000 2.240 542 L HA 0.003 4.345 4.340 0.003 0.000 0.211 542 L C -0.348 176.142 176.870 -0.634 0.000 1.106 542 L CA 0.565 55.010 54.840 -0.658 0.000 0.793 542 L CB 0.076 41.420 42.059 -1.192 0.000 0.927 542 L HN 0.171 nan 8.230 nan 0.000 0.446 543 Y N -0.605 119.650 120.300 -0.075 0.000 2.341 543 Y HA 0.670 5.222 4.550 0.003 0.000 0.337 543 Y C 0.598 176.482 175.900 -0.026 0.000 1.014 543 Y CA -0.952 57.073 58.100 -0.126 0.000 1.111 543 Y CB 1.443 39.701 38.460 -0.336 0.000 1.194 543 Y HN -0.130 nan 8.280 nan 0.000 0.462 544 G N 0.000 108.968 108.800 0.281 0.000 5.446 544 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 544 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 544 G CA 0.000 45.251 45.100 0.251 0.000 0.502 544 G HN 0.000 nan 8.290 nan 0.000 0.925