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 3ahn_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFSEFRYERP NIEKLKASFQ QALQSFQKAS NAEEQNEAMK EINQLRNDFS DATA SEQUENCE TMAQICYIRH TIDTNDEFYK QEQDFFDEVE PIVKGLVNDY YRALVSSPFR DATA SEQUENCE SQLEGKWGKQ LFALAEAELK TYSPDIVEDL QLENKLTSEY TKLVASAKIF DATA SEQUENCE FEGEERTLAQ LQPFVESPDR DMRKRASEAR FTFFQEHEEK FDEIYDQLVK DATA SEQUENCE VRTAIAQKLG FKNFVELGYA RLGRTDYNAE MVAKFRKQVE KHIVPIAVKL DATA SEQUENCE RERQRERIGV EKLKYYDEAF VFPTGNPMPK GDANWIIENG KKMYEELSPE DATA SEQUENCE TGEFFRYMIE HELMDLVAKK GKASGGYCTY IENYKAPFIF SNFTGTSGDI DATA SEQUENCE DVLTHEAGHA FQVYESRHYE IPEYNWPTLE ACEIHSMSME FFTWPWMKLF DATA SEQUENCE FKEDAEKYQF YHLSDALLFL PYGVAVDEFQ HFVYENPNAT PAERKQAWRA DATA SEQUENCE IERKYMPTKD YDGNDYLERG GFWQRQSHIY TTAFYYIDYT LAQICAFQFW DATA SEQUENCE KRSRENYKEA WNDYLTLCRQ GGSKPFTELV RVANLISPFE DGCVQSVVGG DATA SEQUENCE IEGWLNSVDD QSL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.428 176.600 -0.287 0.000 0.988 2 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 2 K CB 0.000 32.548 32.500 0.080 0.000 1.064 3 F N 2.477 122.048 119.950 -0.631 0.000 2.134 3 F HA -0.086 4.444 4.527 0.006 0.000 0.299 3 F C 1.791 177.189 175.800 -0.671 0.000 1.097 3 F CA 2.444 59.709 58.000 -1.224 0.000 1.264 3 F CB -0.349 38.277 39.000 -0.623 0.000 1.001 3 F HN 0.148 nan 8.300 nan 0.000 0.479 4 S N -0.476 114.979 115.700 -0.408 0.000 2.442 4 S HA -0.199 4.275 4.470 0.006 0.000 0.236 4 S C 1.537 175.977 174.600 -0.267 0.000 1.007 4 S CA 1.399 59.401 58.200 -0.329 0.000 0.965 4 S CB -0.755 62.383 63.200 -0.103 0.000 0.773 4 S HN 0.690 nan 8.310 nan 0.000 0.504 5 E N 0.012 120.091 120.200 -0.202 0.000 2.447 5 E HA 0.185 4.539 4.350 0.006 0.000 0.195 5 E C -0.589 176.047 176.600 0.060 0.000 1.028 5 E CA -0.399 55.980 56.400 -0.034 0.000 0.876 5 E CB 0.006 29.729 29.700 0.039 0.000 0.885 5 E HN 0.425 nan 8.360 nan 0.000 0.500 6 F N 2.102 121.819 119.950 -0.388 0.000 2.608 6 F HA 0.011 4.541 4.527 0.006 0.000 0.380 6 F C 1.146 176.842 175.800 -0.172 0.000 1.083 6 F CA -0.202 57.494 58.000 -0.507 0.000 1.266 6 F CB 0.032 38.530 39.000 -0.836 0.000 1.076 6 F HN -0.159 nan 8.300 nan 0.000 0.574 7 R N 4.343 124.967 120.500 0.206 0.000 2.210 7 R HA 0.121 4.464 4.340 0.006 0.000 0.338 7 R C -1.182 175.255 176.300 0.228 0.000 1.062 7 R CA -0.396 55.821 56.100 0.195 0.000 0.902 7 R CB 0.032 30.430 30.300 0.163 0.000 1.050 7 R HN 0.592 nan 8.270 nan 0.000 0.461 8 Y N 3.163 123.556 120.300 0.156 0.000 2.308 8 Y HA 0.253 4.807 4.550 0.006 0.000 0.329 8 Y C -0.797 175.210 175.900 0.178 0.000 1.111 8 Y CA -0.418 57.806 58.100 0.207 0.000 1.179 8 Y CB 1.105 39.763 38.460 0.331 0.000 1.201 8 Y HN 0.607 nan 8.280 nan 0.000 0.483 9 E N 6.524 126.227 120.200 -0.828 0.000 2.294 9 E HA 0.203 4.557 4.350 0.006 0.000 0.272 9 E C -1.233 174.914 176.600 -0.754 0.000 0.896 9 E CA -0.938 55.107 56.400 -0.591 0.000 0.802 9 E CB 1.038 30.602 29.700 -0.228 0.000 1.267 9 E HN 0.842 nan 8.360 nan 0.000 0.406 10 R N 4.776 124.885 120.500 -0.650 0.000 2.504 10 R HA 0.070 4.413 4.340 0.006 0.000 0.291 10 R C -2.154 173.988 176.300 -0.263 0.000 0.974 10 R CA -0.651 55.176 56.100 -0.454 0.000 1.077 10 R CB 0.185 30.163 30.300 -0.537 0.000 0.926 10 R HN 0.237 nan 8.270 nan 0.000 0.407 11 P HA -0.072 nan 4.420 nan 0.000 0.265 11 P C -0.980 176.404 177.300 0.140 0.000 1.193 11 P CA 0.113 63.309 63.100 0.159 0.000 0.765 11 P CB 0.437 32.425 31.700 0.479 0.000 0.823 12 N N 4.167 122.927 118.700 0.100 0.000 2.439 12 N HA 0.033 4.777 4.740 0.006 0.000 0.243 12 N C 0.935 176.512 175.510 0.112 0.000 1.088 12 N CA 0.022 53.114 53.050 0.070 0.000 0.940 12 N CB 0.003 38.508 38.487 0.031 0.000 1.180 12 N HN 0.160 nan 8.380 nan 0.000 0.505 13 I N 2.094 122.747 120.570 0.138 0.000 2.315 13 I HA -0.147 4.027 4.170 0.006 0.000 0.248 13 I C 1.847 177.982 176.117 0.031 0.000 1.117 13 I CA 0.843 62.195 61.300 0.087 0.000 1.404 13 I CB -0.618 37.431 38.000 0.083 0.000 1.071 13 I HN 0.531 nan 8.210 nan 0.000 0.419 14 E N 0.989 121.209 120.200 0.033 0.000 2.077 14 E HA -0.232 4.122 4.350 0.006 0.000 0.193 14 E C 2.145 178.755 176.600 0.017 0.000 0.989 14 E CA 1.032 57.441 56.400 0.016 0.000 0.800 14 E CB -0.212 29.496 29.700 0.015 0.000 0.746 14 E HN 0.468 nan 8.360 nan 0.000 0.452 15 K N 0.580 120.995 120.400 0.025 0.000 2.057 15 K HA -0.151 4.173 4.320 0.006 0.000 0.207 15 K C 2.265 178.886 176.600 0.033 0.000 1.049 15 K CA 0.831 57.133 56.287 0.025 0.000 0.931 15 K CB -0.166 32.350 32.500 0.026 0.000 0.714 15 K HN 0.007 nan 8.250 nan 0.000 0.440 16 L N 1.879 123.128 121.223 0.043 0.000 2.012 16 L HA -0.188 4.156 4.340 0.006 0.000 0.210 16 L C 1.873 178.774 176.870 0.052 0.000 1.073 16 L CA 1.882 56.752 54.840 0.051 0.000 0.748 16 L CB -0.386 41.690 42.059 0.029 0.000 0.891 16 L HN 0.090 nan 8.230 nan 0.000 0.431 17 K N -0.538 119.863 120.400 0.002 0.000 2.026 17 K HA -0.125 4.199 4.320 0.006 0.000 0.208 17 K C 2.084 178.710 176.600 0.043 0.000 1.048 17 K CA 1.416 57.697 56.287 -0.010 0.000 0.929 17 K CB -0.434 32.040 32.500 -0.044 0.000 0.713 17 K HN 0.509 nan 8.250 nan 0.000 0.439 18 A N 1.027 123.866 122.820 0.031 0.000 1.902 18 A HA -0.142 4.181 4.320 0.006 0.000 0.217 18 A C 2.240 179.847 177.584 0.038 0.000 1.181 18 A CA 1.831 53.886 52.037 0.030 0.000 0.623 18 A CB -0.519 18.492 19.000 0.017 0.000 0.818 18 A HN 0.170 nan 8.150 nan 0.000 0.443 19 S N -1.379 114.344 115.700 0.038 0.000 2.383 19 S HA -0.083 4.391 4.470 0.006 0.000 0.227 19 S C 1.635 176.236 174.600 0.001 0.000 1.026 19 S CA 1.236 59.443 58.200 0.011 0.000 0.981 19 S CB -0.476 62.724 63.200 -0.001 0.000 0.818 19 S HN 0.561 nan 8.310 nan 0.000 0.472 20 F N 2.161 122.060 119.950 -0.086 0.000 2.134 20 F HA -0.164 4.367 4.527 0.006 0.000 0.299 20 F C 2.693 178.441 175.800 -0.087 0.000 1.097 20 F CA 1.735 59.666 58.000 -0.116 0.000 1.264 20 F CB -0.255 38.658 39.000 -0.145 0.000 1.001 20 F HN 0.195 nan 8.300 nan 0.000 0.479 21 Q N -0.266 119.639 119.800 0.175 0.000 2.084 21 Q HA -0.248 4.096 4.340 0.006 0.000 0.202 21 Q C 2.184 178.211 176.000 0.045 0.000 0.978 21 Q CA 1.545 57.412 55.803 0.107 0.000 0.844 21 Q CB -0.127 28.652 28.738 0.069 0.000 0.898 21 Q HN 0.384 nan 8.270 nan 0.000 0.426 22 Q N -0.060 119.748 119.800 0.014 0.000 2.050 22 Q HA -0.156 4.188 4.340 0.006 0.000 0.202 22 Q C 2.053 178.037 176.000 -0.027 0.000 0.980 22 Q CA 1.593 57.393 55.803 -0.004 0.000 0.840 22 Q CB -0.496 28.234 28.738 -0.015 0.000 0.898 22 Q HN 0.511 nan 8.270 nan 0.000 0.424 23 A N 0.823 123.586 122.820 -0.095 0.000 1.902 23 A HA -0.135 4.189 4.320 0.006 0.000 0.217 23 A C 2.275 179.816 177.584 -0.072 0.000 1.181 23 A CA 1.111 53.061 52.037 -0.145 0.000 0.623 23 A CB -0.744 18.048 19.000 -0.346 0.000 0.818 23 A HN 0.313 nan 8.150 nan 0.000 0.443 24 L N -0.776 120.406 121.223 -0.070 0.000 2.083 24 L HA -0.246 4.097 4.340 0.006 0.000 0.209 24 L C 2.914 179.869 176.870 0.143 0.000 1.083 24 L CA 1.442 56.312 54.840 0.051 0.000 0.752 24 L CB -0.527 41.588 42.059 0.093 0.000 0.899 24 L HN 0.523 nan 8.230 nan 0.000 0.433 25 Q N -0.796 119.059 119.800 0.092 0.000 2.079 25 Q HA -0.164 4.180 4.340 0.006 0.000 0.200 25 Q C 2.398 178.458 176.000 0.101 0.000 0.974 25 Q CA 1.718 57.576 55.803 0.092 0.000 0.840 25 Q CB -0.128 28.644 28.738 0.057 0.000 0.898 25 Q HN 0.415 nan 8.270 nan 0.000 0.430 26 S N 0.728 116.478 115.700 0.083 0.000 2.368 26 S HA -0.152 4.322 4.470 0.006 0.000 0.225 26 S C 1.522 176.189 174.600 0.112 0.000 1.030 26 S CA 1.043 59.286 58.200 0.071 0.000 0.999 26 S CB -0.337 62.888 63.200 0.042 0.000 0.844 26 S HN 0.354 nan 8.310 nan 0.000 0.459 27 F N 2.269 122.233 119.950 0.023 0.000 2.102 27 F HA -0.164 4.366 4.527 0.006 0.000 0.298 27 F C 2.442 178.304 175.800 0.103 0.000 1.105 27 F CA 1.543 59.583 58.000 0.065 0.000 1.239 27 F CB -0.327 38.714 39.000 0.067 0.000 0.991 27 F HN 0.178 nan 8.300 nan 0.000 0.474 28 Q N -0.060 119.925 119.800 0.309 0.000 2.172 28 Q HA -0.142 4.202 4.340 0.006 0.000 0.200 28 Q C 1.537 177.592 176.000 0.091 0.000 0.964 28 Q CA 1.362 57.288 55.803 0.205 0.000 0.855 28 Q CB -0.156 28.706 28.738 0.205 0.000 0.918 28 Q HN 0.422 nan 8.270 nan 0.000 0.444 29 K N 0.390 120.836 120.400 0.076 0.000 2.417 29 K HA 0.248 4.572 4.320 0.006 0.000 0.196 29 K C 0.081 176.708 176.600 0.045 0.000 1.023 29 K CA -0.240 56.079 56.287 0.054 0.000 1.122 29 K CB 0.578 33.106 32.500 0.046 0.000 0.850 29 K HN 0.045 nan 8.250 nan 0.000 0.521 30 A N 1.597 124.435 122.820 0.030 0.000 2.540 30 A HA 0.018 4.342 4.320 0.006 0.000 0.239 30 A C 1.125 178.773 177.584 0.107 0.000 1.061 30 A CA 0.126 52.169 52.037 0.011 0.000 0.758 30 A CB 0.197 19.141 19.000 -0.095 0.000 0.991 30 A HN 0.325 nan 8.150 nan 0.000 0.502 31 S N 0.747 116.463 115.700 0.028 0.000 2.556 31 S HA 0.202 4.676 4.470 0.006 0.000 0.216 31 S C 0.189 174.772 174.600 -0.028 0.000 0.970 31 S CA 0.203 58.451 58.200 0.080 0.000 0.912 31 S CB -0.648 62.570 63.200 0.029 0.000 0.790 31 S HN 1.108 nan 8.310 nan 0.000 0.504 32 N N -1.096 117.345 118.700 -0.431 0.000 3.185 32 N HA 0.579 5.322 4.740 0.006 0.000 0.238 32 N C 0.383 175.183 175.510 -1.183 0.000 1.451 32 N CA -0.371 52.104 53.050 -0.959 0.000 0.888 32 N CB 0.529 38.774 38.487 -0.402 0.000 1.413 32 N HN -0.048 nan 8.380 nan 0.000 0.511 33 A N -0.114 122.045 122.820 -1.100 0.000 1.940 33 A HA -0.220 4.104 4.320 0.006 0.000 0.219 33 A C 1.760 179.197 177.584 -0.245 0.000 1.176 33 A CA 2.044 53.750 52.037 -0.551 0.000 0.631 33 A CB -1.040 17.814 19.000 -0.243 0.000 0.814 33 A HN 0.859 nan 8.150 nan 0.000 0.446 34 E N 0.037 120.109 120.200 -0.213 0.000 2.085 34 E HA -0.254 4.100 4.350 0.006 0.000 0.194 34 E C 1.843 178.400 176.600 -0.071 0.000 0.994 34 E CA 1.540 57.880 56.400 -0.101 0.000 0.801 34 E CB -0.197 29.444 29.700 -0.098 0.000 0.743 34 E HN 0.760 nan 8.360 nan 0.000 0.453 35 E N 0.035 120.157 120.200 -0.130 0.000 2.153 35 E HA -0.199 4.154 4.350 0.006 0.000 0.194 35 E C 2.270 178.838 176.600 -0.054 0.000 0.988 35 E CA 0.905 57.255 56.400 -0.084 0.000 0.811 35 E CB -0.025 29.614 29.700 -0.103 0.000 0.746 35 E HN 0.430 nan 8.360 nan 0.000 0.466 36 Q N 0.338 120.072 119.800 -0.111 0.000 2.123 36 Q HA -0.079 4.265 4.340 0.006 0.000 0.199 36 Q C 1.880 178.002 176.000 0.205 0.000 0.966 36 Q CA 0.640 56.402 55.803 -0.067 0.000 0.845 36 Q CB -0.013 28.538 28.738 -0.313 0.000 0.907 36 Q HN 0.240 nan 8.270 nan 0.000 0.439 37 N N 1.266 120.099 118.700 0.223 0.000 2.120 37 N HA -0.163 4.581 4.740 0.006 0.000 0.188 37 N C 1.489 177.162 175.510 0.272 0.000 1.024 37 N CA 1.219 54.515 53.050 0.410 0.000 0.852 37 N CB -0.105 38.597 38.487 0.359 0.000 1.003 37 N HN 0.384 nan 8.380 nan 0.000 0.424 38 E N 0.749 121.034 120.200 0.142 0.000 2.106 38 E HA -0.047 4.307 4.350 0.006 0.000 0.192 38 E C 1.949 178.576 176.600 0.045 0.000 0.984 38 E CA 1.027 57.474 56.400 0.079 0.000 0.806 38 E CB -0.085 29.636 29.700 0.035 0.000 0.750 38 E HN 0.345 nan 8.360 nan 0.000 0.458 39 A N 1.186 124.048 122.820 0.071 0.000 1.930 39 A HA -0.156 4.167 4.320 0.006 0.000 0.217 39 A C 2.167 179.715 177.584 -0.060 0.000 1.175 39 A CA 1.215 53.276 52.037 0.041 0.000 0.627 39 A CB -0.425 18.684 19.000 0.180 0.000 0.815 39 A HN 0.122 nan 8.150 nan 0.000 0.443 40 M N -0.594 119.008 119.600 0.002 0.000 2.159 40 M HA -0.170 4.314 4.480 0.006 0.000 0.263 40 M C 2.041 178.149 176.300 -0.320 0.000 1.063 40 M CA 1.667 56.826 55.300 -0.234 0.000 1.110 40 M CB -0.308 32.147 32.600 -0.242 0.000 1.374 40 M HN 0.321 nan 8.290 nan 0.000 0.411 41 K N 0.153 120.466 120.400 -0.145 0.000 2.097 41 K HA -0.141 4.182 4.320 0.006 0.000 0.205 41 K C 1.767 178.271 176.600 -0.160 0.000 1.050 41 K CA 1.243 57.464 56.287 -0.109 0.000 0.938 41 K CB -0.135 32.381 32.500 0.027 0.000 0.718 41 K HN 0.466 nan 8.250 nan 0.000 0.442 42 E N 0.817 120.914 120.200 -0.173 0.000 2.072 42 E HA -0.139 4.215 4.350 0.006 0.000 0.191 42 E C 2.072 178.483 176.600 -0.316 0.000 0.985 42 E CA 0.880 57.163 56.400 -0.196 0.000 0.801 42 E CB -0.113 29.484 29.700 -0.172 0.000 0.750 42 E HN 0.278 nan 8.360 nan 0.000 0.452 43 I N 1.859 122.140 120.570 -0.482 0.000 2.226 43 I HA -0.260 3.913 4.170 0.006 0.000 0.245 43 I C 1.992 177.791 176.117 -0.531 0.000 1.100 43 I CA 0.817 61.667 61.300 -0.750 0.000 1.374 43 I CB -0.303 37.007 38.000 -1.151 0.000 1.057 43 I HN 0.086 nan 8.210 nan 0.000 0.413 44 N N 0.455 118.892 118.700 -0.438 0.000 2.188 44 N HA -0.226 4.517 4.740 0.006 0.000 0.184 44 N C 1.836 177.245 175.510 -0.168 0.000 1.018 44 N CA 1.090 53.965 53.050 -0.291 0.000 0.858 44 N CB -0.344 37.980 38.487 -0.271 0.000 0.989 44 N HN 0.332 nan 8.380 nan 0.000 0.426 45 Q N 1.069 120.777 119.800 -0.154 0.000 2.084 45 Q HA 0.055 4.399 4.340 0.006 0.000 0.202 45 Q C 2.070 178.032 176.000 -0.063 0.000 0.978 45 Q CA 1.076 56.824 55.803 -0.091 0.000 0.844 45 Q CB -0.360 28.327 28.738 -0.085 0.000 0.898 45 Q HN 0.354 nan 8.270 nan 0.000 0.426 46 L N -0.334 120.833 121.223 -0.093 0.000 2.046 46 L HA -0.194 4.149 4.340 0.006 0.000 0.208 46 L C 2.535 179.440 176.870 0.058 0.000 1.077 46 L CA 1.592 56.418 54.840 -0.022 0.000 0.747 46 L CB -0.343 41.682 42.059 -0.057 0.000 0.896 46 L HN 0.194 nan 8.230 nan 0.000 0.432 47 R N -0.080 120.430 120.500 0.017 0.000 2.075 47 R HA -0.124 4.220 4.340 0.006 0.000 0.232 47 R C 2.013 178.384 176.300 0.117 0.000 1.126 47 R CA 1.667 57.813 56.100 0.076 0.000 0.963 47 R CB -0.430 29.863 30.300 -0.010 0.000 0.858 47 R HN 0.491 nan 8.270 nan 0.000 0.435 48 N N 0.182 118.911 118.700 0.049 0.000 2.244 48 N HA -0.130 4.614 4.740 0.006 0.000 0.183 48 N C 0.928 176.475 175.510 0.062 0.000 1.016 48 N CA 0.957 54.036 53.050 0.050 0.000 0.866 48 N CB 0.047 38.541 38.487 0.011 0.000 0.980 48 N HN 0.158 nan 8.380 nan 0.000 0.430 49 D N 0.216 120.659 120.400 0.071 0.000 2.149 49 D HA -0.113 4.530 4.640 0.006 0.000 0.201 49 D C 1.472 177.859 176.300 0.145 0.000 0.972 49 D CA 0.599 54.643 54.000 0.072 0.000 0.835 49 D CB -0.216 40.619 40.800 0.058 0.000 0.966 49 D HN 0.198 nan 8.370 nan 0.000 0.476 50 F N 1.880 121.877 119.950 0.078 0.000 2.128 50 F HA -0.182 4.349 4.527 0.006 0.000 0.295 50 F C 2.473 178.369 175.800 0.160 0.000 1.100 50 F CA 1.719 59.806 58.000 0.145 0.000 1.260 50 F CB -0.371 38.705 39.000 0.127 0.000 1.009 50 F HN -0.054 nan 8.300 nan 0.000 0.476 51 S N -1.125 114.658 115.700 0.138 0.000 2.382 51 S HA -0.208 4.266 4.470 0.006 0.000 0.228 51 S C 2.006 176.588 174.600 -0.030 0.000 1.027 51 S CA 1.660 59.874 58.200 0.023 0.000 0.991 51 S CB -1.354 61.926 63.200 0.132 0.000 0.823 51 S HN 0.445 nan 8.310 nan 0.000 0.469 52 T N 2.721 117.289 114.554 0.023 0.000 2.665 52 T HA -0.060 4.293 4.350 0.006 0.000 0.268 52 T C 1.877 176.629 174.700 0.086 0.000 1.035 52 T CA 1.875 64.010 62.100 0.058 0.000 1.151 52 T CB -0.382 68.518 68.868 0.053 0.000 0.862 52 T HN 0.313 nan 8.240 nan 0.000 0.438 53 M N 0.758 120.392 119.600 0.057 0.000 2.200 53 M HA 0.148 4.631 4.480 0.006 0.000 0.265 53 M C 2.824 179.122 176.300 -0.005 0.000 1.066 53 M CA 1.094 56.506 55.300 0.186 0.000 1.127 53 M CB -1.560 31.159 32.600 0.198 0.000 1.379 53 M HN 0.296 nan 8.290 nan 0.000 0.420 54 A N 0.017 122.539 122.820 -0.497 0.000 1.908 54 A HA -0.175 4.149 4.320 0.006 0.000 0.218 54 A C 2.162 179.404 177.584 -0.570 0.000 1.181 54 A CA 1.343 52.647 52.037 -1.222 0.000 0.627 54 A CB -0.462 17.978 19.000 -0.934 0.000 0.818 54 A HN 0.459 nan 8.150 nan 0.000 0.445 55 Q N -0.516 119.156 119.800 -0.214 0.000 2.187 55 Q HA 0.081 4.425 4.340 0.006 0.000 0.199 55 Q C 2.074 178.104 176.000 0.049 0.000 0.957 55 Q CA 0.859 56.641 55.803 -0.036 0.000 0.857 55 Q CB -0.368 28.400 28.738 0.051 0.000 0.929 55 Q HN 0.772 nan 8.270 nan 0.000 0.453 56 I N 0.004 120.635 120.570 0.103 0.000 2.286 56 I HA -0.298 3.875 4.170 0.006 0.000 0.248 56 I C 2.596 178.703 176.117 -0.016 0.000 1.115 56 I CA 0.764 62.160 61.300 0.160 0.000 1.392 56 I CB -0.255 37.906 38.000 0.268 0.000 1.065 56 I HN 0.255 nan 8.210 nan 0.000 0.418 57 C N 0.275 119.543 119.300 -0.053 0.000 2.462 57 C HA -0.255 4.209 4.460 0.006 0.000 0.278 57 C C 2.898 177.849 174.990 -0.064 0.000 1.253 57 C CA 0.819 59.770 59.018 -0.113 0.000 1.713 57 C CB -0.965 26.773 27.740 -0.005 0.000 2.049 57 C HN 0.582 nan 8.230 nan 0.000 0.477 58 Y N 1.589 121.786 120.300 -0.172 0.000 2.151 58 Y HA -0.145 4.408 4.550 0.006 0.000 0.284 58 Y C 2.069 177.912 175.900 -0.095 0.000 1.166 58 Y CA 2.247 60.275 58.100 -0.120 0.000 1.163 58 Y CB -0.454 37.883 38.460 -0.206 0.000 0.974 58 Y HN 0.387 nan 8.280 nan 0.000 0.511 59 I N -0.206 120.308 120.570 -0.094 0.000 2.142 59 I HA -0.319 3.855 4.170 0.006 0.000 0.240 59 I C 2.446 178.460 176.117 -0.171 0.000 1.078 59 I CA 1.635 62.839 61.300 -0.160 0.000 1.343 59 I CB -0.443 37.350 38.000 -0.344 0.000 1.046 59 I HN 0.103 nan 8.210 nan 0.000 0.405 60 R N -0.562 119.793 120.500 -0.241 0.000 2.148 60 R HA -0.194 4.149 4.340 0.006 0.000 0.227 60 R C 2.298 178.452 176.300 -0.243 0.000 1.103 60 R CA 1.198 57.069 56.100 -0.383 0.000 0.983 60 R CB -0.459 29.197 30.300 -1.074 0.000 0.874 60 R HN 0.448 nan 8.270 nan 0.000 0.451 61 H N 0.624 119.539 119.070 -0.259 0.000 2.317 61 H HA -0.041 4.519 4.556 0.006 0.000 0.304 61 H C 2.004 177.263 175.328 -0.115 0.000 1.067 61 H CA 2.150 58.137 56.048 -0.101 0.000 1.352 61 H CB -0.243 29.478 29.762 -0.069 0.000 1.398 61 H HN 0.135 nan 8.280 nan 0.000 0.510 62 T N -1.287 113.021 114.554 -0.409 0.000 2.915 62 T HA -0.086 4.267 4.350 0.006 0.000 0.269 62 T C 2.220 176.921 174.700 0.002 0.000 1.071 62 T CA 1.382 63.237 62.100 -0.408 0.000 1.132 62 T CB -0.520 67.935 68.868 -0.689 0.000 0.878 62 T HN 0.356 nan 8.240 nan 0.000 0.479 63 I N 1.114 121.747 120.570 0.104 0.000 2.315 63 I HA -0.000 4.173 4.170 0.006 0.000 0.248 63 I C 0.707 176.850 176.117 0.044 0.000 1.117 63 I CA 1.131 62.541 61.300 0.183 0.000 1.404 63 I CB 0.052 38.121 38.000 0.114 0.000 1.071 63 I HN 0.255 nan 8.210 nan 0.000 0.419 64 D N -0.303 120.091 120.400 -0.011 0.000 2.328 64 D HA 0.057 4.701 4.640 0.006 0.000 0.243 64 D C 0.922 177.202 176.300 -0.033 0.000 1.324 64 D CA -0.082 53.913 54.000 -0.008 0.000 0.966 64 D CB 0.778 41.600 40.800 0.036 0.000 1.324 64 D HN 0.067 nan 8.370 nan 0.000 0.549 65 T N 0.011 114.490 114.554 -0.125 0.000 3.051 65 T HA -0.069 4.284 4.350 0.006 0.000 0.269 65 T C 1.099 175.827 174.700 0.047 0.000 1.127 65 T CA 0.826 62.828 62.100 -0.164 0.000 1.107 65 T CB -0.294 68.444 68.868 -0.217 0.000 0.898 65 T HN 0.281 nan 8.240 nan 0.000 0.517 66 N N 1.106 119.833 118.700 0.045 0.000 2.412 66 N HA 0.028 4.772 4.740 0.006 0.000 0.184 66 N C 0.159 175.729 175.510 0.100 0.000 1.101 66 N CA -0.027 53.063 53.050 0.066 0.000 0.881 66 N CB 0.117 38.628 38.487 0.040 0.000 0.969 66 N HN 0.370 nan 8.380 nan 0.000 0.459 67 D N 1.639 122.122 120.400 0.139 0.000 2.342 67 D HA -0.052 4.592 4.640 0.006 0.000 0.260 67 D C 0.819 177.235 176.300 0.193 0.000 1.278 67 D CA 0.284 54.396 54.000 0.187 0.000 0.910 67 D CB 0.661 41.623 40.800 0.270 0.000 1.079 67 D HN 0.104 nan 8.370 nan 0.000 0.496 68 E N 3.273 123.561 120.200 0.145 0.000 2.085 68 E HA -0.211 4.143 4.350 0.006 0.000 0.194 68 E C 1.553 178.213 176.600 0.100 0.000 0.994 68 E CA 0.772 57.239 56.400 0.112 0.000 0.801 68 E CB -0.192 29.563 29.700 0.092 0.000 0.743 68 E HN 0.628 nan 8.360 nan 0.000 0.453 69 F N 0.454 120.380 119.950 -0.040 0.000 2.075 69 F HA -0.242 4.289 4.527 0.006 0.000 0.297 69 F C 1.960 177.597 175.800 -0.271 0.000 1.113 69 F CA 1.434 59.323 58.000 -0.185 0.000 1.218 69 F CB -0.578 38.239 39.000 -0.305 0.000 0.984 69 F HN 0.002 nan 8.300 nan 0.000 0.472 70 Y N 0.068 120.308 120.300 -0.101 0.000 2.561 70 Y HA -0.031 4.522 4.550 0.006 0.000 0.291 70 Y C 2.208 177.991 175.900 -0.194 0.000 1.141 70 Y CA 1.054 59.023 58.100 -0.219 0.000 1.303 70 Y CB -0.570 37.878 38.460 -0.020 0.000 1.015 70 Y HN 0.050 nan 8.280 nan 0.000 0.547 71 K N 1.012 121.413 120.400 0.001 0.000 2.062 71 K HA -0.188 4.136 4.320 0.006 0.000 0.205 71 K C 2.081 178.593 176.600 -0.147 0.000 1.051 71 K CA 1.618 57.849 56.287 -0.092 0.000 0.941 71 K CB -0.368 32.167 32.500 0.059 0.000 0.719 71 K HN 0.366 nan 8.250 nan 0.000 0.440 72 Q N 0.085 119.797 119.800 -0.147 0.000 2.050 72 Q HA -0.169 4.175 4.340 0.006 0.000 0.202 72 Q C 1.409 177.314 176.000 -0.159 0.000 0.980 72 Q CA 1.582 57.299 55.803 -0.143 0.000 0.840 72 Q CB -0.039 28.599 28.738 -0.165 0.000 0.898 72 Q HN 0.293 nan 8.270 nan 0.000 0.424 73 E N 0.453 120.470 120.200 -0.305 0.000 2.150 73 E HA -0.204 4.150 4.350 0.006 0.000 0.193 73 E C 1.888 178.592 176.600 0.173 0.000 0.985 73 E CA 1.084 57.390 56.400 -0.157 0.000 0.814 73 E CB -0.133 29.337 29.700 -0.384 0.000 0.752 73 E HN 0.372 nan 8.360 nan 0.000 0.466 74 Q N 1.185 121.014 119.800 0.047 0.000 2.119 74 Q HA -0.119 4.225 4.340 0.006 0.000 0.201 74 Q C 1.390 177.459 176.000 0.115 0.000 0.972 74 Q CA 1.360 57.222 55.803 0.098 0.000 0.847 74 Q CB -0.087 28.462 28.738 -0.315 0.000 0.903 74 Q HN 0.105 nan 8.270 nan 0.000 0.433 75 D N -0.570 119.850 120.400 0.033 0.000 2.144 75 D HA -0.156 4.488 4.640 0.006 0.000 0.199 75 D C 1.481 177.830 176.300 0.082 0.000 0.984 75 D CA 0.890 54.918 54.000 0.048 0.000 0.834 75 D CB -0.337 40.478 40.800 0.024 0.000 0.955 75 D HN 0.317 nan 8.370 nan 0.000 0.465 76 F N 0.740 120.652 119.950 -0.062 0.000 2.075 76 F HA -0.204 4.327 4.527 0.006 0.000 0.297 76 F C 1.993 177.719 175.800 -0.123 0.000 1.113 76 F CA 1.292 59.205 58.000 -0.144 0.000 1.218 76 F CB -0.545 38.282 39.000 -0.288 0.000 0.984 76 F HN -0.175 nan 8.300 nan 0.000 0.472 77 F N 1.101 121.030 119.950 -0.035 0.000 2.171 77 F HA -0.166 4.364 4.527 0.006 0.000 0.300 77 F C 2.334 178.092 175.800 -0.070 0.000 1.090 77 F CA 1.630 59.576 58.000 -0.090 0.000 1.293 77 F CB -0.966 38.073 39.000 0.065 0.000 1.013 77 F HN -0.012 nan 8.300 nan 0.000 0.486 78 D N 0.050 120.533 120.400 0.138 0.000 2.182 78 D HA -0.157 4.487 4.640 0.006 0.000 0.201 78 D C 2.066 178.376 176.300 0.016 0.000 0.986 78 D CA 1.218 55.271 54.000 0.088 0.000 0.847 78 D CB -0.281 40.569 40.800 0.083 0.000 0.942 78 D HN 0.418 nan 8.370 nan 0.000 0.467 79 E N -0.169 119.995 120.200 -0.061 0.000 2.122 79 E HA -0.061 4.293 4.350 0.006 0.000 0.190 79 E C 2.199 178.704 176.600 -0.159 0.000 0.977 79 E CA 0.525 56.867 56.400 -0.095 0.000 0.820 79 E CB 0.467 30.109 29.700 -0.097 0.000 0.770 79 E HN 0.236 nan 8.360 nan 0.000 0.462 80 V N -1.582 118.145 119.914 -0.311 0.000 3.354 80 V HA 0.043 4.166 4.120 0.006 0.000 0.258 80 V C 1.631 177.635 176.094 -0.149 0.000 1.159 80 V CA 0.710 62.821 62.300 -0.314 0.000 1.125 80 V CB -0.057 31.385 31.823 -0.634 0.000 0.774 80 V HN 0.050 nan 8.190 nan 0.000 0.464 81 E N 1.388 121.593 120.200 0.008 0.000 2.118 81 E HA -0.139 4.214 4.350 0.006 0.000 0.195 81 E C -0.289 176.287 176.600 -0.039 0.000 0.992 81 E CA 1.813 58.266 56.400 0.087 0.000 0.804 81 E CB -1.080 28.737 29.700 0.195 0.000 0.741 81 E HN 0.568 nan 8.360 nan 0.000 0.458 82 P HA -0.127 nan 4.420 nan 0.000 0.220 82 P C 1.178 178.439 177.300 -0.064 0.000 1.148 82 P CA 0.877 63.976 63.100 -0.001 0.000 0.803 82 P CB 0.090 31.815 31.700 0.042 0.000 0.782 83 I N -1.224 119.268 120.570 -0.130 0.000 2.286 83 I HA -0.129 4.044 4.170 0.006 0.000 0.245 83 I C 2.139 178.053 176.117 -0.339 0.000 1.104 83 I CA 1.417 62.602 61.300 -0.191 0.000 1.397 83 I CB -1.378 36.506 38.000 -0.194 0.000 1.072 83 I HN -0.120 nan 8.210 nan 0.000 0.417 84 V N 1.097 120.765 119.914 -0.411 0.000 2.515 84 V HA -0.235 3.889 4.120 0.006 0.000 0.250 84 V C 2.567 178.367 176.094 -0.490 0.000 1.058 84 V CA 1.507 63.473 62.300 -0.557 0.000 1.064 84 V CB -0.777 30.597 31.823 -0.748 0.000 0.675 84 V HN 0.416 nan 8.190 nan 0.000 0.461 85 K N 0.588 120.765 120.400 -0.372 0.000 2.097 85 K HA -0.150 4.173 4.320 0.006 0.000 0.206 85 K C 2.149 178.323 176.600 -0.711 0.000 1.049 85 K CA 1.657 57.710 56.287 -0.391 0.000 0.933 85 K CB -0.525 31.852 32.500 -0.205 0.000 0.717 85 K HN 0.488 nan 8.250 nan 0.000 0.442 86 G N 1.364 109.675 108.800 -0.814 0.000 2.402 86 G HA2 -0.200 3.764 3.960 0.006 0.000 0.216 86 G HA3 -0.200 3.764 3.960 0.006 0.000 0.216 86 G C 1.506 175.984 174.900 -0.703 0.000 1.162 86 G CA 0.600 45.052 45.100 -1.079 0.000 0.777 86 G HN 0.199 nan 8.290 nan 0.000 0.539 87 L N 0.270 121.075 121.223 -0.697 0.000 2.017 87 L HA -0.097 4.247 4.340 0.006 0.000 0.208 87 L C 2.983 179.343 176.870 -0.850 0.000 1.073 87 L CA 0.609 54.871 54.840 -0.964 0.000 0.745 87 L CB -0.601 40.570 42.059 -1.480 0.000 0.894 87 L HN 0.080 nan 8.230 nan 0.000 0.432 88 V N 0.315 119.822 119.914 -0.678 0.000 2.490 88 V HA -0.287 3.837 4.120 0.006 0.000 0.250 88 V C 2.227 178.025 176.094 -0.493 0.000 1.061 88 V CA 2.095 64.114 62.300 -0.470 0.000 1.064 88 V CB -0.839 30.676 31.823 -0.512 0.000 0.670 88 V HN 0.542 nan 8.190 nan 0.000 0.461 89 N N 0.552 118.971 118.700 -0.469 0.000 2.120 89 N HA -0.197 4.546 4.740 0.006 0.000 0.188 89 N C 1.514 176.936 175.510 -0.147 0.000 1.024 89 N CA 1.835 54.714 53.050 -0.285 0.000 0.852 89 N CB -0.200 38.041 38.487 -0.410 0.000 1.003 89 N HN 0.452 nan 8.380 nan 0.000 0.424 90 D N -0.726 119.575 120.400 -0.165 0.000 2.104 90 D HA -0.203 4.441 4.640 0.006 0.000 0.194 90 D C 1.616 177.932 176.300 0.026 0.000 0.994 90 D CA 0.973 54.948 54.000 -0.040 0.000 0.830 90 D CB -0.620 40.160 40.800 -0.033 0.000 0.959 90 D HN 0.417 nan 8.370 nan 0.000 0.452 91 Y N 1.154 121.401 120.300 -0.088 0.000 2.097 91 Y HA -0.301 4.253 4.550 0.006 0.000 0.282 91 Y C 2.164 177.978 175.900 -0.144 0.000 1.152 91 Y CA 1.361 59.370 58.100 -0.153 0.000 1.136 91 Y CB -0.848 37.534 38.460 -0.131 0.000 0.975 91 Y HN -0.068 nan 8.280 nan 0.000 0.498 92 Y N 0.805 120.822 120.300 -0.471 0.000 2.224 92 Y HA -0.167 4.387 4.550 0.006 0.000 0.289 92 Y C 2.695 178.407 175.900 -0.313 0.000 1.146 92 Y CA 1.441 59.214 58.100 -0.546 0.000 1.182 92 Y CB -0.918 37.338 38.460 -0.339 0.000 0.983 92 Y HN 0.163 nan 8.280 nan 0.000 0.524 93 R N -0.425 120.070 120.500 -0.009 0.000 2.091 93 R HA -0.163 4.181 4.340 0.006 0.000 0.238 93 R C 2.464 178.772 176.300 0.013 0.000 1.136 93 R CA 1.360 57.465 56.100 0.009 0.000 0.959 93 R CB -0.554 29.762 30.300 0.027 0.000 0.856 93 R HN 0.294 nan 8.270 nan 0.000 0.437 94 A N 0.950 123.763 122.820 -0.011 0.000 1.929 94 A HA -0.115 4.209 4.320 0.006 0.000 0.216 94 A C 2.049 179.719 177.584 0.142 0.000 1.176 94 A CA 0.761 52.847 52.037 0.083 0.000 0.628 94 A CB -0.368 18.670 19.000 0.065 0.000 0.816 94 A HN 0.213 nan 8.150 nan 0.000 0.444 95 L N 0.735 121.869 121.223 -0.148 0.000 1.994 95 L HA -0.150 4.194 4.340 0.006 0.000 0.208 95 L C 2.567 179.568 176.870 0.218 0.000 1.071 95 L CA 2.638 57.438 54.840 -0.067 0.000 0.745 95 L CB -0.625 41.088 42.059 -0.577 0.000 0.892 95 L HN 0.384 nan 8.230 nan 0.000 0.431 96 V N -2.689 117.287 119.914 0.103 0.000 2.594 96 V HA -0.113 4.011 4.120 0.006 0.000 0.253 96 V C 2.054 178.247 176.094 0.165 0.000 1.069 96 V CA 1.636 64.058 62.300 0.204 0.000 1.082 96 V CB -1.452 30.418 31.823 0.078 0.000 0.680 96 V HN 0.678 nan 8.190 nan 0.000 0.469 97 S N -0.496 115.287 115.700 0.139 0.000 2.557 97 S HA 0.217 4.691 4.470 0.006 0.000 0.223 97 S C 1.007 175.671 174.600 0.106 0.000 0.969 97 S CA 0.367 58.625 58.200 0.097 0.000 0.927 97 S CB -0.306 62.936 63.200 0.070 0.000 0.806 97 S HN 0.676 nan 8.310 nan 0.000 0.489 98 S N 3.595 119.413 115.700 0.198 0.000 2.549 98 S HA 0.195 4.668 4.470 0.006 0.000 0.286 98 S C -1.037 173.548 174.600 -0.025 0.000 1.314 98 S CA -0.977 57.316 58.200 0.154 0.000 1.062 98 S CB 0.711 64.108 63.200 0.329 0.000 0.865 98 S HN 0.313 nan 8.310 nan 0.000 0.498 99 P HA 0.033 nan 4.420 nan 0.000 0.237 99 P C 0.118 177.120 177.300 -0.496 0.000 1.178 99 P CA 0.761 63.608 63.100 -0.422 0.000 0.766 99 P CB -0.084 31.245 31.700 -0.618 0.000 0.876 100 F N -0.542 119.410 119.950 0.003 0.000 2.647 100 F HA 0.382 4.913 4.527 0.006 0.000 0.300 100 F C 2.294 178.119 175.800 0.042 0.000 1.106 100 F CA -0.777 57.227 58.000 0.008 0.000 1.313 100 F CB -0.555 38.438 39.000 -0.012 0.000 1.007 100 F HN -0.228 nan 8.300 nan 0.000 0.536 101 R N 0.349 120.928 120.500 0.132 0.000 2.103 101 R HA -0.183 4.161 4.340 0.006 0.000 0.242 101 R C 2.038 178.275 176.300 -0.104 0.000 1.142 101 R CA 2.111 58.219 56.100 0.014 0.000 0.960 101 R CB -0.274 29.959 30.300 -0.113 0.000 0.858 101 R HN 0.151 nan 8.270 nan 0.000 0.439 102 S N 0.576 116.244 115.700 -0.053 0.000 2.359 102 S HA -0.208 4.266 4.470 0.006 0.000 0.224 102 S C 1.846 176.450 174.600 0.006 0.000 1.035 102 S CA 1.658 59.827 58.200 -0.053 0.000 1.018 102 S CB -0.216 62.972 63.200 -0.021 0.000 0.876 102 S HN 0.501 nan 8.310 nan 0.000 0.448 103 Q N 0.398 120.244 119.800 0.077 0.000 2.119 103 Q HA 0.065 4.409 4.340 0.006 0.000 0.201 103 Q C 2.170 178.251 176.000 0.135 0.000 0.972 103 Q CA 0.841 56.697 55.803 0.088 0.000 0.847 103 Q CB -0.310 28.489 28.738 0.102 0.000 0.903 103 Q HN 0.477 nan 8.270 nan 0.000 0.433 104 L N 0.566 121.935 121.223 0.242 0.000 2.093 104 L HA -0.170 4.174 4.340 0.006 0.000 0.208 104 L C 2.056 179.229 176.870 0.506 0.000 1.085 104 L CA 1.117 56.248 54.840 0.485 0.000 0.755 104 L CB -0.336 42.157 42.059 0.722 0.000 0.904 104 L HN 0.263 nan 8.230 nan 0.000 0.435 105 E N 0.097 120.414 120.200 0.196 0.000 2.106 105 E HA -0.141 4.213 4.350 0.006 0.000 0.192 105 E C 2.230 178.921 176.600 0.151 0.000 0.984 105 E CA 0.985 57.471 56.400 0.144 0.000 0.806 105 E CB -0.231 29.378 29.700 -0.152 0.000 0.750 105 E HN 0.541 nan 8.360 nan 0.000 0.458 106 G N 1.606 110.453 108.800 0.079 0.000 2.422 106 G HA2 -0.282 3.681 3.960 0.006 0.000 0.218 106 G HA3 -0.282 3.681 3.960 0.006 0.000 0.218 106 G C 1.662 176.563 174.900 0.001 0.000 1.140 106 G CA 0.895 46.016 45.100 0.036 0.000 0.775 106 G HN 0.061 nan 8.290 nan 0.000 0.545 107 K N -0.159 120.218 120.400 -0.039 0.000 2.044 107 K HA 0.018 4.342 4.320 0.006 0.000 0.204 107 K C 1.779 178.142 176.600 -0.395 0.000 1.049 107 K CA 0.967 57.072 56.287 -0.303 0.000 0.945 107 K CB -0.401 31.804 32.500 -0.492 0.000 0.724 107 K HN 0.480 nan 8.250 nan 0.000 0.440 108 W N 0.215 121.619 121.300 0.174 0.000 3.107 108 W HA 0.426 5.090 4.660 0.006 0.000 0.293 108 W C 0.194 176.878 176.519 0.275 0.000 1.239 108 W CA 0.195 57.644 57.345 0.174 0.000 1.653 108 W CB 0.463 29.987 29.460 0.107 0.000 1.068 108 W HN 0.295 nan 8.180 nan 0.000 0.615 109 G N 0.907 109.972 108.800 0.441 0.000 2.712 109 G HA2 -0.220 3.744 3.960 0.006 0.000 0.686 109 G HA3 -0.220 3.744 3.960 0.006 0.000 0.686 109 G C 0.300 175.455 174.900 0.425 0.000 1.181 109 G CA -0.510 44.820 45.100 0.384 0.000 0.762 109 G HN 0.123 nan 8.290 nan 0.000 0.641 110 K N 0.195 120.760 120.400 0.276 0.000 2.288 110 K HA -0.102 4.222 4.320 0.006 0.000 0.201 110 K C 2.480 179.240 176.600 0.268 0.000 1.048 110 K CA 1.571 58.013 56.287 0.258 0.000 0.956 110 K CB 0.023 32.591 32.500 0.114 0.000 0.746 110 K HN 0.459 nan 8.250 nan 0.000 0.461 111 Q N 1.517 121.451 119.800 0.223 0.000 2.124 111 Q HA -0.164 4.180 4.340 0.006 0.000 0.202 111 Q C 1.893 178.019 176.000 0.210 0.000 0.977 111 Q CA 1.160 57.059 55.803 0.160 0.000 0.850 111 Q CB -0.241 28.508 28.738 0.017 0.000 0.901 111 Q HN 0.246 nan 8.270 nan 0.000 0.429 112 L N -0.496 120.913 121.223 0.309 0.000 2.012 112 L HA -0.110 4.234 4.340 0.006 0.000 0.210 112 L C 1.813 178.542 176.870 -0.234 0.000 1.073 112 L CA 1.896 56.726 54.840 -0.017 0.000 0.748 112 L CB -0.821 41.124 42.059 -0.190 0.000 0.891 112 L HN 0.297 nan 8.230 nan 0.000 0.431 113 F N -0.216 119.697 119.950 -0.061 0.000 2.234 113 F HA -0.057 4.473 4.527 0.006 0.000 0.299 113 F C 2.467 178.180 175.800 -0.145 0.000 1.087 113 F CA 1.094 59.019 58.000 -0.126 0.000 1.340 113 F CB -0.921 38.051 39.000 -0.047 0.000 1.031 113 F HN 0.217 nan 8.300 nan 0.000 0.500 114 A N 0.204 123.068 122.820 0.073 0.000 1.898 114 A HA -0.103 4.221 4.320 0.006 0.000 0.216 114 A C 2.194 179.725 177.584 -0.088 0.000 1.181 114 A CA 1.269 53.307 52.037 0.003 0.000 0.620 114 A CB -0.982 18.032 19.000 0.023 0.000 0.819 114 A HN 0.375 nan 8.150 nan 0.000 0.442 115 L N -0.835 120.310 121.223 -0.130 0.000 2.093 115 L HA -0.159 4.185 4.340 0.006 0.000 0.208 115 L C 3.089 179.725 176.870 -0.391 0.000 1.085 115 L CA 0.933 55.657 54.840 -0.193 0.000 0.755 115 L CB -0.539 41.428 42.059 -0.153 0.000 0.904 115 L HN 0.440 nan 8.230 nan 0.000 0.435 116 A N 0.183 122.609 122.820 -0.657 0.000 1.877 116 A HA -0.219 4.105 4.320 0.006 0.000 0.216 116 A C 2.153 179.430 177.584 -0.511 0.000 1.186 116 A CA 1.661 53.008 52.037 -1.150 0.000 0.620 116 A CB -0.435 17.851 19.000 -1.190 0.000 0.822 116 A HN 0.458 nan 8.150 nan 0.000 0.443 117 E N -0.175 119.864 120.200 -0.267 0.000 2.110 117 E HA -0.097 4.256 4.350 0.006 0.000 0.193 117 E C 2.270 178.821 176.600 -0.081 0.000 0.988 117 E CA 0.871 57.199 56.400 -0.119 0.000 0.804 117 E CB -0.285 29.381 29.700 -0.056 0.000 0.745 117 E HN 0.631 nan 8.360 nan 0.000 0.458 118 A N 1.541 124.302 122.820 -0.099 0.000 1.873 118 A HA -0.223 4.101 4.320 0.006 0.000 0.215 118 A C 2.117 179.688 177.584 -0.022 0.000 1.186 118 A CA 1.629 53.632 52.037 -0.057 0.000 0.616 118 A CB -0.382 18.572 19.000 -0.076 0.000 0.823 118 A HN 0.141 nan 8.150 nan 0.000 0.442 119 E N 0.338 120.519 120.200 -0.032 0.000 2.153 119 E HA -0.122 4.231 4.350 0.006 0.000 0.194 119 E C 1.719 178.389 176.600 0.117 0.000 0.988 119 E CA 1.087 57.530 56.400 0.072 0.000 0.811 119 E CB -0.496 29.324 29.700 0.201 0.000 0.746 119 E HN 0.595 nan 8.360 nan 0.000 0.466 120 L N 0.095 121.367 121.223 0.081 0.000 2.265 120 L HA -0.136 4.208 4.340 0.006 0.000 0.215 120 L C 2.081 179.016 176.870 0.107 0.000 1.117 120 L CA 1.241 56.142 54.840 0.101 0.000 0.782 120 L CB -0.251 41.838 42.059 0.049 0.000 0.914 120 L HN 0.085 nan 8.230 nan 0.000 0.441 121 K N -0.730 119.733 120.400 0.105 0.000 2.432 121 K HA -0.044 4.280 4.320 0.006 0.000 0.196 121 K C 1.753 178.495 176.600 0.237 0.000 1.038 121 K CA 1.332 57.716 56.287 0.161 0.000 0.986 121 K CB -0.032 32.607 32.500 0.231 0.000 0.782 121 K HN 0.375 nan 8.250 nan 0.000 0.485 122 T N -2.510 112.155 114.554 0.185 0.000 3.086 122 T HA 0.041 4.395 4.350 0.006 0.000 0.250 122 T C -0.073 174.756 174.700 0.215 0.000 1.074 122 T CA -0.358 61.853 62.100 0.184 0.000 0.988 122 T CB -0.151 68.790 68.868 0.122 0.000 0.988 122 T HN 0.135 nan 8.240 nan 0.000 0.530 123 Y N 1.580 121.917 120.300 0.062 0.000 2.553 123 Y HA 0.608 5.162 4.550 0.006 0.000 0.347 123 Y C -1.096 174.813 175.900 0.015 0.000 1.019 123 Y CA -0.654 57.465 58.100 0.031 0.000 1.032 123 Y CB 2.211 40.675 38.460 0.006 0.000 1.284 123 Y HN 0.266 nan 8.280 nan 0.000 0.466 124 S N 3.550 118.632 115.700 -1.029 0.000 2.558 124 S HA 0.368 4.842 4.470 0.006 0.000 0.277 124 S C -2.958 171.049 174.600 -0.987 0.000 1.143 124 S CA -1.188 56.588 58.200 -0.705 0.000 0.865 124 S CB 1.890 64.914 63.200 -0.293 0.000 1.102 124 S HN 0.374 nan 8.310 nan 0.000 0.454 125 P HA -0.039 nan 4.420 nan 0.000 0.221 125 P C 0.458 177.626 177.300 -0.220 0.000 1.145 125 P CA 1.079 64.017 63.100 -0.270 0.000 0.795 125 P CB -0.030 31.626 31.700 -0.073 0.000 0.775 126 D N -0.795 119.475 120.400 -0.217 0.000 2.348 126 D HA -0.030 4.614 4.640 0.006 0.000 0.216 126 D C 1.582 177.805 176.300 -0.129 0.000 0.970 126 D CA 0.802 54.720 54.000 -0.138 0.000 0.889 126 D CB -0.017 40.719 40.800 -0.107 0.000 0.912 126 D HN 0.385 nan 8.370 nan 0.000 0.524 127 I N -3.297 117.160 120.570 -0.190 0.000 3.976 127 I HA 0.090 4.263 4.170 0.006 0.000 0.337 127 I C 1.620 177.690 176.117 -0.078 0.000 1.359 127 I CA -0.140 61.089 61.300 -0.118 0.000 1.098 127 I CB 0.300 38.235 38.000 -0.108 0.000 1.027 127 I HN -0.325 nan 8.210 nan 0.000 0.394 128 V N 2.019 121.881 119.914 -0.086 0.000 2.282 128 V HA -0.283 3.841 4.120 0.006 0.000 0.249 128 V C 2.584 178.680 176.094 0.002 0.000 1.057 128 V CA 2.427 64.723 62.300 -0.006 0.000 1.032 128 V CB -0.724 31.105 31.823 0.009 0.000 0.645 128 V HN 0.456 nan 8.190 nan 0.000 0.447 129 E N 0.088 120.282 120.200 -0.011 0.000 2.110 129 E HA -0.175 4.178 4.350 0.006 0.000 0.193 129 E C 1.961 178.563 176.600 0.004 0.000 0.988 129 E CA 1.299 57.697 56.400 -0.003 0.000 0.804 129 E CB -0.404 29.292 29.700 -0.007 0.000 0.745 129 E HN 0.628 nan 8.360 nan 0.000 0.458 130 D N 0.077 120.477 120.400 0.000 0.000 2.117 130 D HA -0.122 4.522 4.640 0.006 0.000 0.197 130 D C 2.015 178.327 176.300 0.020 0.000 0.987 130 D CA 0.785 54.789 54.000 0.007 0.000 0.829 130 D CB -0.158 40.645 40.800 0.004 0.000 0.961 130 D HN 0.208 nan 8.370 nan 0.000 0.460 131 L N 0.662 121.903 121.223 0.030 0.000 2.083 131 L HA -0.182 4.162 4.340 0.006 0.000 0.209 131 L C 2.566 179.463 176.870 0.045 0.000 1.083 131 L CA 1.028 55.898 54.840 0.049 0.000 0.752 131 L CB -0.405 41.697 42.059 0.072 0.000 0.899 131 L HN -0.006 nan 8.230 nan 0.000 0.433 132 Q N -0.371 119.449 119.800 0.032 0.000 2.124 132 Q HA -0.229 4.115 4.340 0.006 0.000 0.202 132 Q C 2.239 178.260 176.000 0.035 0.000 0.977 132 Q CA 1.274 57.094 55.803 0.027 0.000 0.850 132 Q CB -0.215 28.530 28.738 0.012 0.000 0.901 132 Q HN 0.336 nan 8.270 nan 0.000 0.429 133 L N 1.164 122.406 121.223 0.031 0.000 2.056 133 L HA -0.166 4.177 4.340 0.006 0.000 0.207 133 L C 2.210 179.108 176.870 0.047 0.000 1.078 133 L CA 1.877 56.739 54.840 0.035 0.000 0.749 133 L CB -0.450 41.624 42.059 0.025 0.000 0.901 133 L HN 0.195 nan 8.230 nan 0.000 0.433 134 E N -0.693 119.532 120.200 0.043 0.000 2.058 134 E HA -0.260 4.093 4.350 0.006 0.000 0.194 134 E C 1.792 178.440 176.600 0.080 0.000 0.997 134 E CA 1.486 57.916 56.400 0.050 0.000 0.801 134 E CB -0.049 29.672 29.700 0.036 0.000 0.746 134 E HN 0.559 nan 8.360 nan 0.000 0.450 135 N N 0.880 119.628 118.700 0.080 0.000 2.166 135 N HA -0.178 4.566 4.740 0.006 0.000 0.186 135 N C 1.641 177.216 175.510 0.108 0.000 1.019 135 N CA 1.102 54.211 53.050 0.097 0.000 0.856 135 N CB -0.317 38.221 38.487 0.086 0.000 0.993 135 N HN 0.216 nan 8.380 nan 0.000 0.426 136 K N 0.940 121.393 120.400 0.089 0.000 2.097 136 K HA -0.020 4.303 4.320 0.006 0.000 0.206 136 K C 1.947 178.616 176.600 0.115 0.000 1.049 136 K CA 0.722 57.062 56.287 0.089 0.000 0.933 136 K CB -0.029 32.510 32.500 0.065 0.000 0.717 136 K HN 0.089 nan 8.250 nan 0.000 0.442 137 L N 0.584 121.881 121.223 0.123 0.000 2.072 137 L HA -0.142 4.202 4.340 0.006 0.000 0.205 137 L C 2.679 179.688 176.870 0.232 0.000 1.079 137 L CA 1.695 56.632 54.840 0.163 0.000 0.752 137 L CB -0.783 41.364 42.059 0.146 0.000 0.906 137 L HN 0.408 nan 8.230 nan 0.000 0.436 138 T N -4.185 110.501 114.554 0.220 0.000 2.746 138 T HA -0.154 4.200 4.350 0.006 0.000 0.267 138 T C 2.011 176.889 174.700 0.296 0.000 1.039 138 T CA 1.540 63.805 62.100 0.276 0.000 1.142 138 T CB -0.434 68.567 68.868 0.222 0.000 0.866 138 T HN 0.142 nan 8.240 nan 0.000 0.444 139 S N 1.307 117.145 115.700 0.230 0.000 2.402 139 S HA -0.070 4.404 4.470 0.006 0.000 0.229 139 S C 2.046 176.768 174.600 0.204 0.000 1.021 139 S CA 1.260 59.594 58.200 0.224 0.000 0.974 139 S CB -0.373 62.932 63.200 0.176 0.000 0.800 139 S HN 0.781 nan 8.310 nan 0.000 0.484 140 E N 0.072 120.381 120.200 0.182 0.000 2.077 140 E HA -0.228 4.126 4.350 0.006 0.000 0.193 140 E C 1.884 178.561 176.600 0.128 0.000 0.989 140 E CA 1.115 57.594 56.400 0.131 0.000 0.800 140 E CB -0.290 29.480 29.700 0.115 0.000 0.746 140 E HN 0.637 nan 8.360 nan 0.000 0.452 141 Y N 1.552 121.910 120.300 0.097 0.000 2.097 141 Y HA -0.236 4.318 4.550 0.006 0.000 0.282 141 Y C 2.398 178.348 175.900 0.083 0.000 1.152 141 Y CA 2.492 60.639 58.100 0.077 0.000 1.136 141 Y CB -0.757 37.766 38.460 0.106 0.000 0.975 141 Y HN 0.015 nan 8.280 nan 0.000 0.498 142 T N 0.416 115.053 114.554 0.139 0.000 2.699 142 T HA -0.259 4.095 4.350 0.006 0.000 0.268 142 T C 1.779 176.447 174.700 -0.052 0.000 1.036 142 T CA 1.994 64.112 62.100 0.031 0.000 1.147 142 T CB -0.350 68.613 68.868 0.158 0.000 0.862 142 T HN 0.174 nan 8.240 nan 0.000 0.446 143 K N 0.979 121.384 120.400 0.008 0.000 2.057 143 K HA -0.009 4.314 4.320 0.006 0.000 0.207 143 K C 2.069 178.623 176.600 -0.077 0.000 1.049 143 K CA 0.954 57.236 56.287 -0.009 0.000 0.931 143 K CB -0.760 31.777 32.500 0.061 0.000 0.714 143 K HN 0.211 nan 8.250 nan 0.000 0.440 144 L N 0.220 121.364 121.223 -0.132 0.000 2.017 144 L HA -0.097 4.247 4.340 0.006 0.000 0.208 144 L C 1.951 178.756 176.870 -0.109 0.000 1.073 144 L CA 1.556 56.269 54.840 -0.211 0.000 0.745 144 L CB -0.536 41.283 42.059 -0.400 0.000 0.894 144 L HN 0.077 nan 8.230 nan 0.000 0.432 145 V N 0.027 119.848 119.914 -0.155 0.000 2.490 145 V HA -0.219 3.904 4.120 0.006 0.000 0.250 145 V C 2.653 178.644 176.094 -0.171 0.000 1.061 145 V CA 1.453 63.688 62.300 -0.109 0.000 1.064 145 V CB -1.244 30.432 31.823 -0.246 0.000 0.670 145 V HN 0.599 nan 8.190 nan 0.000 0.461 146 A N 0.361 123.101 122.820 -0.134 0.000 2.167 146 A HA -0.063 4.261 4.320 0.006 0.000 0.214 146 A C 2.323 179.835 177.584 -0.120 0.000 1.151 146 A CA 1.264 53.230 52.037 -0.119 0.000 0.735 146 A CB -0.395 18.550 19.000 -0.092 0.000 0.802 146 A HN 0.654 nan 8.150 nan 0.000 0.467 147 S N -0.216 115.424 115.700 -0.100 0.000 2.603 147 S HA 0.436 4.909 4.470 0.006 0.000 0.220 147 S C 0.975 175.529 174.600 -0.077 0.000 0.967 147 S CA 0.312 58.477 58.200 -0.058 0.000 0.920 147 S CB -0.656 62.531 63.200 -0.021 0.000 0.773 147 S HN 0.879 nan 8.310 nan 0.000 0.529 148 A N 1.883 124.532 122.820 -0.285 0.000 2.566 148 A HA 0.261 4.584 4.320 0.006 0.000 0.245 148 A C 0.412 177.870 177.584 -0.210 0.000 1.056 148 A CA 0.177 51.916 52.037 -0.497 0.000 0.757 148 A CB -0.073 18.287 19.000 -1.066 0.000 0.979 148 A HN 0.540 nan 8.150 nan 0.000 0.508 149 K N 3.419 123.776 120.400 -0.071 0.000 3.029 149 K HA 0.294 4.618 4.320 0.006 0.000 0.169 149 K C -1.176 175.459 176.600 0.058 0.000 1.090 149 K CA 0.018 56.307 56.287 0.004 0.000 0.883 149 K CB 0.827 33.355 32.500 0.046 0.000 1.080 149 K HN 0.714 nan 8.250 nan 0.000 0.613 150 I N 2.049 122.626 120.570 0.012 0.000 2.363 150 I HA 0.103 4.277 4.170 0.006 0.000 0.292 150 I C 0.110 176.307 176.117 0.133 0.000 1.075 150 I CA -0.560 60.782 61.300 0.069 0.000 1.333 150 I CB 0.052 38.037 38.000 -0.026 0.000 1.415 150 I HN 0.259 nan 8.210 nan 0.000 0.502 151 F N 8.612 128.593 119.950 0.051 0.000 2.487 151 F HA 0.278 4.809 4.527 0.006 0.000 0.364 151 F C -0.698 175.164 175.800 0.105 0.000 1.126 151 F CA -0.091 57.937 58.000 0.047 0.000 1.135 151 F CB -0.002 39.011 39.000 0.021 0.000 1.127 151 F HN 0.242 nan 8.300 nan 0.000 0.559 152 F N 5.524 125.147 119.950 -0.545 0.000 2.557 152 F HA 0.337 4.867 4.527 0.006 0.000 0.316 152 F C -0.250 175.145 175.800 -0.675 0.000 1.141 152 F CA -0.839 56.855 58.000 -0.510 0.000 0.922 152 F CB 0.939 39.702 39.000 -0.395 0.000 1.194 152 F HN 0.417 nan 8.300 nan 0.000 0.443 153 E N 4.269 123.758 120.200 -1.185 0.000 2.252 153 E HA -0.221 4.133 4.350 0.006 0.000 0.218 153 E C 0.992 177.224 176.600 -0.614 0.000 1.253 153 E CA 1.371 57.225 56.400 -0.910 0.000 0.705 153 E CB -1.341 27.732 29.700 -1.045 0.000 1.172 153 E HN 1.293 nan 8.360 nan 0.000 0.369 154 G N -0.021 108.362 108.800 -0.695 0.000 2.268 154 G HA2 -0.335 3.629 3.960 0.006 0.000 0.240 154 G HA3 -0.335 3.629 3.960 0.006 0.000 0.240 154 G C 0.104 174.691 174.900 -0.522 0.000 1.010 154 G CA 0.838 45.653 45.100 -0.475 0.000 0.618 154 G HN 0.610 nan 8.290 nan 0.000 0.516 155 E N -0.169 119.616 120.200 -0.691 0.000 2.430 155 E HA 0.600 4.953 4.350 0.006 0.000 0.279 155 E C -0.988 175.477 176.600 -0.225 0.000 1.003 155 E CA -1.107 55.115 56.400 -0.296 0.000 0.801 155 E CB 0.977 30.631 29.700 -0.076 0.000 1.313 155 E HN 0.255 nan 8.360 nan 0.000 0.459 156 E N 1.304 121.548 120.200 0.074 0.000 2.384 156 E HA 0.197 4.550 4.350 0.006 0.000 0.266 156 E C -0.408 176.208 176.600 0.027 0.000 1.012 156 E CA -0.178 56.284 56.400 0.103 0.000 0.901 156 E CB 0.699 30.484 29.700 0.141 0.000 0.967 156 E HN 0.227 nan 8.360 nan 0.000 0.435 157 R N 1.342 121.848 120.500 0.009 0.000 2.807 157 R HA 0.342 4.686 4.340 0.006 0.000 0.276 157 R C 0.042 176.303 176.300 -0.065 0.000 0.979 157 R CA -0.696 55.400 56.100 -0.006 0.000 0.928 157 R CB 1.458 31.768 30.300 0.018 0.000 1.191 157 R HN 0.648 nan 8.270 nan 0.000 0.471 158 T N -1.875 112.633 114.554 -0.076 0.000 2.824 158 T HA 0.294 4.647 4.350 0.006 0.000 0.277 158 T C 1.785 176.379 174.700 -0.176 0.000 0.975 158 T CA -0.773 61.237 62.100 -0.149 0.000 0.966 158 T CB 0.654 69.456 68.868 -0.110 0.000 1.054 158 T HN 0.447 nan 8.240 nan 0.000 0.533 159 L N 0.642 121.710 121.223 -0.258 0.000 2.012 159 L HA -0.075 4.268 4.340 0.006 0.000 0.210 159 L C 3.224 180.031 176.870 -0.105 0.000 1.073 159 L CA 1.794 56.501 54.840 -0.222 0.000 0.748 159 L CB -1.072 40.846 42.059 -0.234 0.000 0.891 159 L HN 0.945 nan 8.230 nan 0.000 0.431 160 A N -0.561 122.219 122.820 -0.067 0.000 1.933 160 A HA -0.248 4.076 4.320 0.006 0.000 0.218 160 A C 2.127 179.712 177.584 0.001 0.000 1.175 160 A CA 1.464 53.491 52.037 -0.017 0.000 0.628 160 A CB -0.502 18.497 19.000 -0.003 0.000 0.814 160 A HN 0.520 nan 8.150 nan 0.000 0.444 161 Q N -0.618 119.183 119.800 0.001 0.000 2.541 161 Q HA 0.060 4.404 4.340 0.006 0.000 0.215 161 Q C 1.344 177.429 176.000 0.141 0.000 0.977 161 Q CA 0.458 56.294 55.803 0.054 0.000 0.934 161 Q CB -0.235 28.535 28.738 0.054 0.000 0.988 161 Q HN 0.671 nan 8.270 nan 0.000 0.521 162 L N -0.314 120.961 121.223 0.087 0.000 2.509 162 L HA -0.056 4.287 4.340 0.006 0.000 0.222 162 L C 2.169 179.130 176.870 0.152 0.000 1.123 162 L CA 0.017 54.949 54.840 0.153 0.000 0.856 162 L CB 0.023 42.020 42.059 -0.103 0.000 0.985 162 L HN 0.168 nan 8.230 nan 0.000 0.456 163 Q N 1.314 121.150 119.800 0.060 0.000 2.077 163 Q HA -0.183 4.161 4.340 0.006 0.000 0.206 163 Q C -0.625 175.365 176.000 -0.017 0.000 0.989 163 Q CA 2.257 58.077 55.803 0.029 0.000 0.853 163 Q CB -1.185 27.564 28.738 0.018 0.000 0.907 163 Q HN 0.225 nan 8.270 nan 0.000 0.418 164 P HA -0.134 nan 4.420 nan 0.000 0.216 164 P C 0.595 177.707 177.300 -0.314 0.000 1.150 164 P CA 1.300 64.218 63.100 -0.303 0.000 0.837 164 P CB -0.156 31.215 31.700 -0.550 0.000 0.786 165 F N -1.572 118.416 119.950 0.064 0.000 2.293 165 F HA -0.071 4.459 4.527 0.006 0.000 0.297 165 F C 2.241 178.070 175.800 0.049 0.000 1.089 165 F CA 0.707 58.765 58.000 0.096 0.000 1.377 165 F CB -1.574 37.563 39.000 0.228 0.000 1.051 165 F HN -0.290 nan 8.300 nan 0.000 0.511 166 V N -0.093 119.921 119.914 0.166 0.000 2.720 166 V HA -0.216 3.908 4.120 0.006 0.000 0.256 166 V C 1.420 177.586 176.094 0.120 0.000 1.082 166 V CA 1.700 64.067 62.300 0.113 0.000 1.101 166 V CB -0.570 31.309 31.823 0.093 0.000 0.693 166 V HN 0.357 nan 8.190 nan 0.000 0.479 167 E N -0.543 119.726 120.200 0.115 0.000 2.501 167 E HA 0.151 4.505 4.350 0.006 0.000 0.200 167 E C 0.731 177.456 176.600 0.209 0.000 1.016 167 E CA -0.167 56.348 56.400 0.192 0.000 0.921 167 E CB 0.597 30.382 29.700 0.141 0.000 1.034 167 E HN 0.397 nan 8.360 nan 0.000 0.468 168 S N 2.171 117.916 115.700 0.076 0.000 2.562 168 S HA 0.054 4.527 4.470 0.006 0.000 0.281 168 S C -1.350 173.136 174.600 -0.191 0.000 1.333 168 S CA -1.320 56.891 58.200 0.018 0.000 1.052 168 S CB 0.727 63.955 63.200 0.047 0.000 0.884 168 S HN 0.011 nan 8.310 nan 0.000 0.506 169 P HA -0.020 nan 4.420 nan 0.000 0.230 169 P C -0.037 177.093 177.300 -0.283 0.000 1.158 169 P CA 0.460 63.402 63.100 -0.263 0.000 0.769 169 P CB -0.152 31.611 31.700 0.106 0.000 0.807 170 D N 0.589 120.892 120.400 -0.161 0.000 2.374 170 D HA 0.036 4.679 4.640 0.006 0.000 0.240 170 D C 1.374 177.585 176.300 -0.148 0.000 1.229 170 D CA -0.327 53.608 54.000 -0.108 0.000 0.895 170 D CB 0.227 41.004 40.800 -0.039 0.000 1.046 170 D HN -0.144 nan 8.370 nan 0.000 0.498 171 R N 2.974 123.374 120.500 -0.167 0.000 2.139 171 R HA -0.220 4.124 4.340 0.006 0.000 0.243 171 R C 1.140 177.355 176.300 -0.142 0.000 1.145 171 R CA 1.858 57.874 56.100 -0.139 0.000 0.976 171 R CB 0.076 30.342 30.300 -0.056 0.000 0.866 171 R HN 0.461 nan 8.270 nan 0.000 0.449 172 D N -0.479 119.854 120.400 -0.113 0.000 2.144 172 D HA -0.189 4.455 4.640 0.006 0.000 0.200 172 D C 1.851 178.095 176.300 -0.093 0.000 0.978 172 D CA 1.081 55.006 54.000 -0.125 0.000 0.833 172 D CB 0.056 40.812 40.800 -0.072 0.000 0.961 172 D HN 0.129 nan 8.370 nan 0.000 0.470 173 M N 0.351 119.930 119.600 -0.036 0.000 2.086 173 M HA -0.050 4.434 4.480 0.006 0.000 0.261 173 M C 1.897 178.243 176.300 0.078 0.000 1.067 173 M CA 1.535 56.877 55.300 0.069 0.000 1.116 173 M CB -0.154 32.511 32.600 0.108 0.000 1.348 173 M HN -0.091 nan 8.290 nan 0.000 0.407 174 R N -0.205 120.282 120.500 -0.021 0.000 2.083 174 R HA -0.188 4.156 4.340 0.006 0.000 0.237 174 R C 2.417 178.636 176.300 -0.136 0.000 1.137 174 R CA 1.863 57.946 56.100 -0.029 0.000 0.951 174 R CB -0.707 29.575 30.300 -0.030 0.000 0.851 174 R HN 0.468 nan 8.270 nan 0.000 0.434 175 K N 1.144 121.299 120.400 -0.409 0.000 2.009 175 K HA -0.185 4.139 4.320 0.006 0.000 0.210 175 K C 2.210 178.658 176.600 -0.252 0.000 1.049 175 K CA 1.582 57.420 56.287 -0.749 0.000 0.929 175 K CB -0.011 31.874 32.500 -1.026 0.000 0.714 175 K HN 0.081 nan 8.250 nan 0.000 0.440 176 R N -0.149 120.294 120.500 -0.094 0.000 2.081 176 R HA -0.105 4.239 4.340 0.006 0.000 0.235 176 R C 2.426 178.740 176.300 0.024 0.000 1.131 176 R CA 1.212 57.359 56.100 0.079 0.000 0.960 176 R CB -0.356 30.072 30.300 0.213 0.000 0.856 176 R HN 0.289 nan 8.270 nan 0.000 0.436 177 A N 0.646 123.425 122.820 -0.068 0.000 1.902 177 A HA -0.146 4.178 4.320 0.006 0.000 0.217 177 A C 2.233 179.673 177.584 -0.239 0.000 1.181 177 A CA 1.731 53.482 52.037 -0.476 0.000 0.623 177 A CB -0.434 18.465 19.000 -0.168 0.000 0.818 177 A HN 0.223 nan 8.150 nan 0.000 0.443 178 S N -0.196 115.491 115.700 -0.023 0.000 2.368 178 S HA -0.161 4.313 4.470 0.006 0.000 0.225 178 S C 1.818 176.616 174.600 0.330 0.000 1.030 178 S CA 1.544 59.853 58.200 0.182 0.000 0.999 178 S CB -0.317 63.020 63.200 0.229 0.000 0.844 178 S HN 0.712 nan 8.310 nan 0.000 0.459 179 E N 1.305 121.654 120.200 0.249 0.000 2.150 179 E HA -0.064 4.290 4.350 0.006 0.000 0.193 179 E C 2.322 179.033 176.600 0.185 0.000 0.985 179 E CA 0.900 57.479 56.400 0.299 0.000 0.814 179 E CB -0.235 29.592 29.700 0.211 0.000 0.752 179 E HN 0.511 nan 8.360 nan 0.000 0.466 180 A N 1.668 124.502 122.820 0.024 0.000 1.877 180 A HA -0.212 4.112 4.320 0.006 0.000 0.216 180 A C 2.118 179.688 177.584 -0.024 0.000 1.186 180 A CA 1.574 53.585 52.037 -0.044 0.000 0.620 180 A CB -0.464 18.352 19.000 -0.308 0.000 0.822 180 A HN 0.096 nan 8.150 nan 0.000 0.443 181 R N -1.511 118.929 120.500 -0.100 0.000 2.083 181 R HA -0.157 4.187 4.340 0.006 0.000 0.237 181 R C 1.482 177.751 176.300 -0.052 0.000 1.137 181 R CA 2.102 58.105 56.100 -0.163 0.000 0.951 181 R CB -0.400 29.696 30.300 -0.340 0.000 0.851 181 R HN 0.449 nan 8.270 nan 0.000 0.434 182 F N -0.214 119.905 119.950 0.281 0.000 2.780 182 F HA 0.069 4.599 4.527 0.006 0.000 0.299 182 F C 2.170 178.034 175.800 0.106 0.000 1.146 182 F CA 0.770 58.939 58.000 0.282 0.000 1.428 182 F CB 0.024 39.190 39.000 0.277 0.000 1.115 182 F HN 0.009 nan 8.300 nan 0.000 0.583 183 T N -0.161 114.525 114.554 0.220 0.000 2.942 183 T HA -0.143 4.210 4.350 0.006 0.000 0.265 183 T C 1.805 176.530 174.700 0.041 0.000 1.062 183 T CA 0.755 62.911 62.100 0.093 0.000 1.139 183 T CB -0.435 68.491 68.868 0.097 0.000 0.883 183 T HN 0.265 nan 8.240 nan 0.000 0.468 184 F N 1.307 121.232 119.950 -0.041 0.000 2.102 184 F HA -0.042 4.489 4.527 0.006 0.000 0.298 184 F C 1.581 177.327 175.800 -0.089 0.000 1.105 184 F CA 1.178 59.119 58.000 -0.099 0.000 1.239 184 F CB -0.498 38.376 39.000 -0.211 0.000 0.991 184 F HN 0.110 nan 8.300 nan 0.000 0.474 185 F N 0.361 120.277 119.950 -0.056 0.000 2.146 185 F HA -0.172 4.359 4.527 0.006 0.000 0.298 185 F C 2.711 178.263 175.800 -0.413 0.000 1.096 185 F CA 1.620 59.506 58.000 -0.190 0.000 1.275 185 F CB -0.998 37.873 39.000 -0.215 0.000 1.008 185 F HN 0.036 nan 8.300 nan 0.000 0.480 186 Q N 1.072 120.561 119.800 -0.520 0.000 2.124 186 Q HA -0.204 4.139 4.340 0.006 0.000 0.202 186 Q C 1.899 177.747 176.000 -0.253 0.000 0.977 186 Q CA 1.660 57.127 55.803 -0.560 0.000 0.850 186 Q CB -0.288 28.201 28.738 -0.414 0.000 0.901 186 Q HN 0.503 nan 8.270 nan 0.000 0.429 187 E N -0.898 119.131 120.200 -0.286 0.000 2.204 187 E HA -0.155 4.198 4.350 0.006 0.000 0.195 187 E C 1.025 177.322 176.600 -0.505 0.000 0.990 187 E CA 0.684 56.858 56.400 -0.378 0.000 0.821 187 E CB 0.031 29.449 29.700 -0.470 0.000 0.750 187 E HN 0.465 nan 8.360 nan 0.000 0.477 188 H N -0.495 118.415 119.070 -0.267 0.000 2.528 188 H HA 0.096 4.655 4.556 0.006 0.000 0.282 188 H C 1.346 176.646 175.328 -0.047 0.000 1.097 188 H CA 0.090 55.968 56.048 -0.283 0.000 1.121 188 H CB 0.493 29.885 29.762 -0.617 0.000 1.590 188 H HN 0.275 nan 8.280 nan 0.000 0.553 189 E N 1.941 122.220 120.200 0.133 0.000 2.086 189 E HA -0.220 4.133 4.350 0.006 0.000 0.200 189 E C 1.290 178.025 176.600 0.225 0.000 1.012 189 E CA 1.671 58.224 56.400 0.255 0.000 0.812 189 E CB 0.279 30.096 29.700 0.195 0.000 0.743 189 E HN 0.553 nan 8.360 nan 0.000 0.453 190 E N 0.339 120.611 120.200 0.120 0.000 2.058 190 E HA -0.247 4.107 4.350 0.006 0.000 0.194 190 E C 2.167 178.830 176.600 0.106 0.000 0.997 190 E CA 1.405 57.869 56.400 0.106 0.000 0.801 190 E CB -0.146 29.587 29.700 0.054 0.000 0.746 190 E HN 0.194 nan 8.360 nan 0.000 0.450 191 K N 0.267 120.685 120.400 0.030 0.000 2.057 191 K HA -0.127 4.197 4.320 0.006 0.000 0.206 191 K C 1.866 178.487 176.600 0.035 0.000 1.050 191 K CA 1.016 57.281 56.287 -0.037 0.000 0.935 191 K CB -0.079 32.297 32.500 -0.208 0.000 0.715 191 K HN -0.018 nan 8.250 nan 0.000 0.439 192 F N 2.111 122.166 119.950 0.176 0.000 2.171 192 F HA -0.170 4.361 4.527 0.006 0.000 0.300 192 F C 2.014 178.041 175.800 0.379 0.000 1.090 192 F CA 1.247 59.413 58.000 0.277 0.000 1.293 192 F CB -0.324 38.807 39.000 0.218 0.000 1.013 192 F HN 0.133 nan 8.300 nan 0.000 0.486 193 D N -0.242 120.431 120.400 0.454 0.000 2.117 193 D HA -0.155 4.488 4.640 0.006 0.000 0.198 193 D C 2.181 178.698 176.300 0.362 0.000 0.982 193 D CA 1.187 55.435 54.000 0.412 0.000 0.828 193 D CB -0.305 40.679 40.800 0.307 0.000 0.967 193 D HN 0.228 nan 8.370 nan 0.000 0.464 194 E N 1.031 121.393 120.200 0.270 0.000 2.047 194 E HA -0.097 4.256 4.350 0.006 0.000 0.191 194 E C 2.189 178.926 176.600 0.229 0.000 0.987 194 E CA 0.727 57.247 56.400 0.201 0.000 0.799 194 E CB -0.397 29.383 29.700 0.133 0.000 0.752 194 E HN 0.261 nan 8.360 nan 0.000 0.449 195 I N -0.200 120.554 120.570 0.307 0.000 2.163 195 I HA -0.282 3.891 4.170 0.006 0.000 0.243 195 I C 2.140 178.487 176.117 0.385 0.000 1.085 195 I CA 1.446 62.961 61.300 0.358 0.000 1.347 195 I CB -0.422 37.871 38.000 0.488 0.000 1.044 195 I HN 0.201 nan 8.210 nan 0.000 0.408 196 Y N 1.534 122.026 120.300 0.320 0.000 2.242 196 Y HA -0.296 4.258 4.550 0.006 0.000 0.291 196 Y C 2.130 178.046 175.900 0.026 0.000 1.137 196 Y CA 1.842 59.962 58.100 0.034 0.000 1.181 196 Y CB -0.438 38.022 38.460 -0.000 0.000 0.989 196 Y HN 0.239 nan 8.280 nan 0.000 0.527 197 D N -1.163 119.312 120.400 0.126 0.000 2.117 197 D HA -0.183 4.461 4.640 0.006 0.000 0.197 197 D C 2.019 178.289 176.300 -0.051 0.000 0.987 197 D CA 1.280 55.286 54.000 0.010 0.000 0.829 197 D CB 0.078 40.935 40.800 0.096 0.000 0.961 197 D HN 0.237 nan 8.370 nan 0.000 0.460 198 Q N -0.197 119.608 119.800 0.009 0.000 2.079 198 Q HA -0.060 4.284 4.340 0.006 0.000 0.200 198 Q C 2.525 178.491 176.000 -0.057 0.000 0.974 198 Q CA 0.613 56.414 55.803 -0.002 0.000 0.840 198 Q CB -0.266 28.501 28.738 0.047 0.000 0.898 198 Q HN 0.433 nan 8.270 nan 0.000 0.430 199 L N -0.191 120.981 121.223 -0.086 0.000 2.046 199 L HA -0.166 4.178 4.340 0.006 0.000 0.208 199 L C 2.402 179.112 176.870 -0.267 0.000 1.077 199 L CA 0.766 55.516 54.840 -0.150 0.000 0.747 199 L CB -0.422 41.556 42.059 -0.136 0.000 0.896 199 L HN 0.027 nan 8.230 nan 0.000 0.432 200 V N 0.616 120.289 119.914 -0.401 0.000 2.358 200 V HA -0.282 3.842 4.120 0.006 0.000 0.246 200 V C 2.495 178.470 176.094 -0.199 0.000 1.047 200 V CA 2.210 64.279 62.300 -0.385 0.000 1.035 200 V CB -0.644 30.832 31.823 -0.578 0.000 0.658 200 V HN 0.585 nan 8.190 nan 0.000 0.452 201 K N 1.466 121.775 120.400 -0.152 0.000 2.062 201 K HA -0.115 4.208 4.320 0.006 0.000 0.205 201 K C 1.973 178.535 176.600 -0.062 0.000 1.051 201 K CA 1.906 58.143 56.287 -0.082 0.000 0.941 201 K CB -1.012 31.455 32.500 -0.054 0.000 0.719 201 K HN 0.375 nan 8.250 nan 0.000 0.440 202 V N -0.353 119.519 119.914 -0.071 0.000 2.343 202 V HA -0.162 3.961 4.120 0.006 0.000 0.247 202 V C 2.285 178.340 176.094 -0.064 0.000 1.051 202 V CA 1.566 63.836 62.300 -0.050 0.000 1.036 202 V CB -0.820 30.979 31.823 -0.040 0.000 0.654 202 V HN 0.232 nan 8.190 nan 0.000 0.451 203 R N 0.405 120.809 120.500 -0.159 0.000 2.092 203 R HA -0.060 4.284 4.340 0.006 0.000 0.231 203 R C 2.517 178.792 176.300 -0.042 0.000 1.119 203 R CA 1.899 57.832 56.100 -0.277 0.000 0.970 203 R CB -0.755 29.004 30.300 -0.903 0.000 0.864 203 R HN 0.605 nan 8.270 nan 0.000 0.440 204 T N 0.660 115.208 114.554 -0.009 0.000 2.777 204 T HA -0.091 4.262 4.350 0.006 0.000 0.266 204 T C 1.911 176.665 174.700 0.089 0.000 1.040 204 T CA 1.332 63.488 62.100 0.093 0.000 1.141 204 T CB -0.155 68.742 68.868 0.050 0.000 0.868 204 T HN 0.354 nan 8.240 nan 0.000 0.444 205 A N 1.051 123.897 122.820 0.045 0.000 1.930 205 A HA 0.040 4.363 4.320 0.006 0.000 0.217 205 A C 2.262 179.883 177.584 0.061 0.000 1.175 205 A CA 0.992 53.054 52.037 0.041 0.000 0.627 205 A CB -0.701 18.308 19.000 0.015 0.000 0.815 205 A HN 0.511 nan 8.150 nan 0.000 0.443 206 I N -0.218 120.397 120.570 0.076 0.000 2.179 206 I HA -0.276 3.898 4.170 0.006 0.000 0.242 206 I C 2.982 179.198 176.117 0.164 0.000 1.088 206 I CA 1.078 62.437 61.300 0.098 0.000 1.357 206 I CB -0.383 37.685 38.000 0.114 0.000 1.051 206 I HN 0.351 nan 8.210 nan 0.000 0.409 207 A N 0.281 123.243 122.820 0.236 0.000 1.908 207 A HA -0.255 4.068 4.320 0.006 0.000 0.218 207 A C 2.255 180.016 177.584 0.296 0.000 1.181 207 A CA 1.632 53.866 52.037 0.328 0.000 0.627 207 A CB -0.587 18.584 19.000 0.285 0.000 0.818 207 A HN 0.508 nan 8.150 nan 0.000 0.445 208 Q N -0.547 119.355 119.800 0.169 0.000 2.123 208 Q HA -0.086 4.258 4.340 0.006 0.000 0.199 208 Q C 1.902 177.927 176.000 0.042 0.000 0.966 208 Q CA 1.276 57.137 55.803 0.098 0.000 0.845 208 Q CB -0.156 28.623 28.738 0.068 0.000 0.907 208 Q HN 0.624 nan 8.270 nan 0.000 0.439 209 K N 0.554 120.978 120.400 0.040 0.000 2.211 209 K HA -0.052 4.271 4.320 0.006 0.000 0.203 209 K C 1.574 178.155 176.600 -0.032 0.000 1.050 209 K CA 0.724 57.009 56.287 -0.004 0.000 0.945 209 K CB 0.103 32.598 32.500 -0.009 0.000 0.732 209 K HN 0.198 nan 8.250 nan 0.000 0.451 210 L N -0.246 120.976 121.223 -0.002 0.000 2.611 210 L HA 0.116 4.460 4.340 0.006 0.000 0.229 210 L C 0.941 177.618 176.870 -0.320 0.000 1.137 210 L CA 0.186 54.977 54.840 -0.082 0.000 0.901 210 L CB 0.164 42.281 42.059 0.097 0.000 1.098 210 L HN 0.405 nan 8.230 nan 0.000 0.456 211 G N -0.440 108.222 108.800 -0.230 0.000 2.157 211 G HA2 -0.282 3.681 3.960 0.006 0.000 0.248 211 G HA3 -0.282 3.681 3.960 0.006 0.000 0.248 211 G C 0.015 174.702 174.900 -0.354 0.000 0.979 211 G CA -0.420 44.499 45.100 -0.302 0.000 0.650 211 G HN 0.156 nan 8.290 nan 0.000 0.529 212 F N 0.654 120.590 119.950 -0.024 0.000 2.399 212 F HA 0.503 5.033 4.527 0.006 0.000 0.328 212 F C 1.781 177.573 175.800 -0.013 0.000 1.084 212 F CA -0.491 57.491 58.000 -0.030 0.000 1.053 212 F CB 1.234 40.209 39.000 -0.042 0.000 1.209 212 F HN 0.099 nan 8.300 nan 0.000 0.502 213 K N 0.413 120.924 120.400 0.185 0.000 2.097 213 K HA -0.043 4.281 4.320 0.006 0.000 0.205 213 K C -0.232 176.436 176.600 0.114 0.000 1.050 213 K CA 1.425 57.774 56.287 0.104 0.000 0.938 213 K CB -0.282 32.259 32.500 0.068 0.000 0.718 213 K HN 0.769 nan 8.250 nan 0.000 0.442 214 N N -1.939 116.844 118.700 0.138 0.000 3.106 214 N HA 0.045 4.789 4.740 0.006 0.000 0.253 214 N C -0.197 175.395 175.510 0.137 0.000 1.506 214 N CA -0.914 52.225 53.050 0.147 0.000 0.876 214 N CB -0.128 38.438 38.487 0.131 0.000 1.452 214 N HN -0.107 nan 8.380 nan 0.000 0.542 215 F N 0.642 120.604 119.950 0.021 0.000 2.333 215 F HA 0.018 4.549 4.527 0.006 0.000 0.300 215 F C 1.471 177.172 175.800 -0.164 0.000 1.083 215 F CA 0.848 58.785 58.000 -0.105 0.000 1.395 215 F CB -0.035 38.852 39.000 -0.188 0.000 1.056 215 F HN 0.315 nan 8.300 nan 0.000 0.529 216 V N 0.411 120.276 119.914 -0.082 0.000 2.231 216 V HA -0.404 3.719 4.120 0.006 0.000 0.250 216 V C 2.442 178.195 176.094 -0.569 0.000 1.058 216 V CA 2.507 64.656 62.300 -0.252 0.000 1.022 216 V CB -0.896 30.884 31.823 -0.072 0.000 0.640 216 V HN 0.404 nan 8.190 nan 0.000 0.445 217 E N -0.486 119.382 120.200 -0.554 0.000 2.110 217 E HA -0.250 4.103 4.350 0.006 0.000 0.193 217 E C 2.134 178.193 176.600 -0.901 0.000 0.988 217 E CA 1.398 57.408 56.400 -0.651 0.000 0.804 217 E CB -0.128 29.286 29.700 -0.476 0.000 0.745 217 E HN 0.443 nan 8.360 nan 0.000 0.458 218 L N 0.297 120.747 121.223 -1.288 0.000 2.083 218 L HA -0.014 4.330 4.340 0.006 0.000 0.209 218 L C 2.117 178.444 176.870 -0.906 0.000 1.083 218 L CA 2.268 56.396 54.840 -1.187 0.000 0.752 218 L CB -0.911 40.557 42.059 -0.985 0.000 0.899 218 L HN 0.150 nan 8.230 nan 0.000 0.433 219 G N -1.493 106.565 108.800 -1.237 0.000 2.440 219 G HA2 -0.330 3.634 3.960 0.006 0.000 0.218 219 G HA3 -0.330 3.634 3.960 0.006 0.000 0.218 219 G C 1.368 176.027 174.900 -0.402 0.000 1.154 219 G CA 1.092 45.672 45.100 -0.865 0.000 0.767 219 G HN 0.466 nan 8.290 nan 0.000 0.552 220 Y N 1.182 121.111 120.300 -0.618 0.000 2.242 220 Y HA 0.121 4.675 4.550 0.006 0.000 0.291 220 Y C 3.083 178.779 175.900 -0.341 0.000 1.137 220 Y CA 0.522 58.355 58.100 -0.445 0.000 1.181 220 Y CB -0.465 37.722 38.460 -0.455 0.000 0.989 220 Y HN 0.265 nan 8.280 nan 0.000 0.527 221 A N 0.084 122.785 122.820 -0.198 0.000 1.930 221 A HA -0.166 4.158 4.320 0.006 0.000 0.217 221 A C 2.249 179.763 177.584 -0.117 0.000 1.175 221 A CA 1.323 53.270 52.037 -0.151 0.000 0.627 221 A CB -0.498 18.416 19.000 -0.143 0.000 0.815 221 A HN 0.377 nan 8.150 nan 0.000 0.443 222 R N -0.700 119.718 120.500 -0.137 0.000 2.152 222 R HA 0.022 4.366 4.340 0.006 0.000 0.232 222 R C 1.089 177.356 176.300 -0.054 0.000 1.117 222 R CA 1.022 57.086 56.100 -0.061 0.000 0.981 222 R CB -0.312 29.971 30.300 -0.030 0.000 0.870 222 R HN 0.483 nan 8.270 nan 0.000 0.451 223 L N -0.444 120.717 121.223 -0.103 0.000 2.628 223 L HA 0.227 4.571 4.340 0.006 0.000 0.229 223 L C 0.915 177.713 176.870 -0.119 0.000 1.137 223 L CA 0.051 54.823 54.840 -0.113 0.000 0.909 223 L CB 0.416 42.379 42.059 -0.160 0.000 1.137 223 L HN 0.339 nan 8.230 nan 0.000 0.470 224 G N 1.228 109.964 108.800 -0.106 0.000 2.225 224 G HA2 -0.332 3.632 3.960 0.006 0.000 0.267 224 G HA3 -0.332 3.632 3.960 0.006 0.000 0.267 224 G C 0.287 175.107 174.900 -0.133 0.000 1.024 224 G CA -0.037 45.004 45.100 -0.098 0.000 0.784 224 G HN 0.428 nan 8.290 nan 0.000 0.507 225 R N 0.397 120.772 120.500 -0.209 0.000 2.291 225 R HA 0.379 4.723 4.340 0.006 0.000 0.333 225 R C 1.679 177.834 176.300 -0.243 0.000 1.082 225 R CA 0.647 56.541 56.100 -0.344 0.000 0.948 225 R CB 0.293 30.252 30.300 -0.568 0.000 1.009 225 R HN 0.432 nan 8.270 nan 0.000 0.460 226 T N -2.712 111.745 114.554 -0.163 0.000 2.971 226 T HA -0.008 4.346 4.350 0.006 0.000 0.252 226 T C 0.702 175.374 174.700 -0.046 0.000 1.022 226 T CA 0.053 62.100 62.100 -0.087 0.000 0.980 226 T CB 0.245 69.088 68.868 -0.041 0.000 1.044 226 T HN 0.512 nan 8.240 nan 0.000 0.501 227 D N 0.519 120.921 120.400 0.004 0.000 2.431 227 D HA 0.203 4.847 4.640 0.006 0.000 0.213 227 D C 0.081 176.463 176.300 0.136 0.000 1.130 227 D CA -0.643 53.415 54.000 0.096 0.000 0.834 227 D CB -0.369 40.545 40.800 0.190 0.000 0.985 227 D HN 0.718 nan 8.370 nan 0.000 0.504 228 Y N -0.997 119.273 120.300 -0.050 0.000 2.592 228 Y HA 0.632 5.186 4.550 0.006 0.000 0.334 228 Y C -1.409 174.455 175.900 -0.061 0.000 1.136 228 Y CA -1.580 56.400 58.100 -0.200 0.000 1.042 228 Y CB 0.615 38.818 38.460 -0.428 0.000 1.325 228 Y HN -0.111 nan 8.280 nan 0.000 0.457 229 N N 0.682 119.419 118.700 0.063 0.000 3.167 229 N HA 0.670 5.413 4.740 0.006 0.000 0.323 229 N C 0.367 175.907 175.510 0.050 0.000 1.478 229 N CA -0.518 52.513 53.050 -0.031 0.000 0.753 229 N CB 0.866 39.252 38.487 -0.167 0.000 1.721 229 N HN 0.899 nan 8.380 nan 0.000 0.618 230 A N -0.290 122.335 122.820 -0.326 0.000 1.940 230 A HA -0.166 4.158 4.320 0.006 0.000 0.219 230 A C 1.673 179.236 177.584 -0.035 0.000 1.176 230 A CA 1.488 53.427 52.037 -0.163 0.000 0.631 230 A CB -0.948 17.841 19.000 -0.352 0.000 0.814 230 A HN 0.761 nan 8.150 nan 0.000 0.446 231 E N -0.719 119.445 120.200 -0.060 0.000 2.077 231 E HA -0.182 4.172 4.350 0.006 0.000 0.193 231 E C 2.083 178.709 176.600 0.045 0.000 0.989 231 E CA 1.454 57.845 56.400 -0.014 0.000 0.800 231 E CB -0.272 29.410 29.700 -0.030 0.000 0.746 231 E HN 0.703 nan 8.360 nan 0.000 0.452 232 M N 0.295 119.915 119.600 0.034 0.000 2.175 232 M HA -0.137 4.347 4.480 0.006 0.000 0.264 232 M C 2.426 178.891 176.300 0.276 0.000 1.063 232 M CA 0.974 56.301 55.300 0.046 0.000 1.119 232 M CB -0.090 32.345 32.600 -0.274 0.000 1.377 232 M HN -0.028 nan 8.290 nan 0.000 0.415 233 V N 0.428 120.534 119.914 0.320 0.000 2.343 233 V HA -0.249 3.875 4.120 0.006 0.000 0.247 233 V C 2.635 178.941 176.094 0.353 0.000 1.051 233 V CA 1.980 64.547 62.300 0.444 0.000 1.036 233 V CB -1.178 30.922 31.823 0.463 0.000 0.654 233 V HN 0.516 nan 8.190 nan 0.000 0.451 234 A N -0.196 122.741 122.820 0.195 0.000 1.902 234 A HA -0.240 4.084 4.320 0.006 0.000 0.217 234 A C 2.285 179.973 177.584 0.172 0.000 1.181 234 A CA 1.941 54.058 52.037 0.133 0.000 0.623 234 A CB -0.416 18.612 19.000 0.046 0.000 0.818 234 A HN 0.553 nan 8.150 nan 0.000 0.443 235 K N -1.628 118.889 120.400 0.194 0.000 2.097 235 K HA -0.098 4.226 4.320 0.006 0.000 0.206 235 K C 1.757 178.499 176.600 0.237 0.000 1.049 235 K CA 1.462 57.861 56.287 0.186 0.000 0.933 235 K CB -0.311 32.301 32.500 0.187 0.000 0.717 235 K HN 0.528 nan 8.250 nan 0.000 0.442 236 F N 2.250 122.315 119.950 0.191 0.000 2.113 236 F HA -0.135 4.396 4.527 0.006 0.000 0.297 236 F C 2.112 177.981 175.800 0.116 0.000 1.103 236 F CA 1.326 59.418 58.000 0.154 0.000 1.248 236 F CB 0.010 39.098 39.000 0.145 0.000 0.999 236 F HN -0.158 nan 8.300 nan 0.000 0.475 237 R N 0.487 121.093 120.500 0.177 0.000 2.105 237 R HA -0.166 4.177 4.340 0.006 0.000 0.239 237 R C 2.170 178.500 176.300 0.050 0.000 1.135 237 R CA 1.729 57.873 56.100 0.073 0.000 0.967 237 R CB -0.422 29.992 30.300 0.189 0.000 0.861 237 R HN 0.347 nan 8.270 nan 0.000 0.442 238 K N 0.152 120.587 120.400 0.057 0.000 2.148 238 K HA -0.109 4.215 4.320 0.006 0.000 0.204 238 K C 2.165 178.736 176.600 -0.049 0.000 1.050 238 K CA 0.849 57.150 56.287 0.023 0.000 0.942 238 K CB 0.079 32.596 32.500 0.028 0.000 0.724 238 K HN 0.123 nan 8.250 nan 0.000 0.446 239 Q N 0.404 120.158 119.800 -0.077 0.000 2.123 239 Q HA -0.078 4.266 4.340 0.006 0.000 0.199 239 Q C 2.276 178.212 176.000 -0.106 0.000 0.966 239 Q CA 0.983 56.748 55.803 -0.064 0.000 0.845 239 Q CB -0.218 28.510 28.738 -0.015 0.000 0.907 239 Q HN 0.129 nan 8.270 nan 0.000 0.439 240 V N 1.379 121.153 119.914 -0.234 0.000 2.358 240 V HA -0.242 3.882 4.120 0.006 0.000 0.246 240 V C 2.372 178.461 176.094 -0.009 0.000 1.047 240 V CA 2.052 64.249 62.300 -0.171 0.000 1.035 240 V CB -0.542 31.114 31.823 -0.279 0.000 0.658 240 V HN 0.442 nan 8.190 nan 0.000 0.452 241 E N 0.498 120.736 120.200 0.064 0.000 2.077 241 E HA -0.300 4.053 4.350 0.006 0.000 0.193 241 E C 2.307 178.862 176.600 -0.075 0.000 0.989 241 E CA 1.807 58.238 56.400 0.052 0.000 0.800 241 E CB -0.120 29.573 29.700 -0.013 0.000 0.746 241 E HN 0.581 nan 8.360 nan 0.000 0.452 242 K N -0.852 119.454 120.400 -0.157 0.000 2.076 242 K HA -0.126 4.197 4.320 0.006 0.000 0.204 242 K C 1.982 178.398 176.600 -0.307 0.000 1.051 242 K CA 1.305 57.421 56.287 -0.284 0.000 0.949 242 K CB 0.041 32.272 32.500 -0.448 0.000 0.726 242 K HN 0.283 nan 8.250 nan 0.000 0.443 243 H N -0.669 118.379 119.070 -0.038 0.000 2.553 243 H HA 0.136 4.696 4.556 0.006 0.000 0.276 243 H C 1.912 177.222 175.328 -0.030 0.000 0.979 243 H CA 0.824 56.851 56.048 -0.035 0.000 1.268 243 H CB 0.510 30.248 29.762 -0.040 0.000 1.450 243 H HN 0.193 nan 8.280 nan 0.000 0.527 244 I N -0.254 120.362 120.570 0.077 0.000 3.172 244 I HA -0.075 4.098 4.170 0.006 0.000 0.278 244 I C 2.282 178.419 176.117 0.034 0.000 1.174 244 I CA 0.213 61.542 61.300 0.049 0.000 1.445 244 I CB 0.155 38.180 38.000 0.042 0.000 1.175 244 I HN -0.102 nan 8.210 nan 0.000 0.447 245 V N 2.420 122.354 119.914 0.032 0.000 2.282 245 V HA -0.181 3.942 4.120 0.006 0.000 0.249 245 V C -0.296 175.799 176.094 0.001 0.000 1.057 245 V CA 2.380 64.696 62.300 0.026 0.000 1.032 245 V CB -1.792 30.038 31.823 0.013 0.000 0.645 245 V HN 0.293 nan 8.190 nan 0.000 0.447 246 P HA -0.112 nan 4.420 nan 0.000 0.217 246 P C 1.794 179.092 177.300 -0.003 0.000 1.150 246 P CA 1.489 64.582 63.100 -0.012 0.000 0.832 246 P CB -0.035 31.658 31.700 -0.012 0.000 0.787 247 I N -0.752 119.822 120.570 0.006 0.000 2.252 247 I HA -0.228 3.945 4.170 0.006 0.000 0.245 247 I C 2.327 178.445 176.117 0.001 0.000 1.102 247 I CA 1.421 62.723 61.300 0.003 0.000 1.385 247 I CB -0.887 37.114 38.000 0.000 0.000 1.064 247 I HN -0.089 nan 8.210 nan 0.000 0.414 248 A N 0.606 123.429 122.820 0.006 0.000 1.902 248 A HA -0.152 4.172 4.320 0.006 0.000 0.217 248 A C 2.452 180.035 177.584 -0.001 0.000 1.181 248 A CA 1.721 53.763 52.037 0.007 0.000 0.623 248 A CB -0.988 18.026 19.000 0.023 0.000 0.818 248 A HN 0.236 nan 8.150 nan 0.000 0.443 249 V N 0.205 120.115 119.914 -0.007 0.000 2.332 249 V HA -0.299 3.825 4.120 0.006 0.000 0.248 249 V C 2.446 178.532 176.094 -0.013 0.000 1.055 249 V CA 2.446 64.736 62.300 -0.017 0.000 1.038 249 V CB -0.667 31.141 31.823 -0.025 0.000 0.651 249 V HN 0.569 nan 8.190 nan 0.000 0.450 250 K N -0.377 120.020 120.400 -0.006 0.000 2.148 250 K HA -0.053 4.271 4.320 0.006 0.000 0.204 250 K C 2.074 178.680 176.600 0.010 0.000 1.050 250 K CA 1.090 57.377 56.287 0.000 0.000 0.942 250 K CB -0.225 32.277 32.500 0.004 0.000 0.724 250 K HN 0.369 nan 8.250 nan 0.000 0.446 251 L N 0.605 121.834 121.223 0.010 0.000 2.093 251 L HA -0.141 4.203 4.340 0.006 0.000 0.208 251 L C 2.460 179.339 176.870 0.014 0.000 1.085 251 L CA 0.880 55.732 54.840 0.020 0.000 0.755 251 L CB -0.235 41.823 42.059 -0.001 0.000 0.904 251 L HN 0.125 nan 8.230 nan 0.000 0.435 252 R N -0.014 120.484 120.500 -0.002 0.000 2.090 252 R HA -0.153 4.191 4.340 0.006 0.000 0.228 252 R C 2.096 178.389 176.300 -0.011 0.000 1.110 252 R CA 1.068 57.161 56.100 -0.013 0.000 0.973 252 R CB -0.463 29.820 30.300 -0.028 0.000 0.869 252 R HN 0.271 nan 8.270 nan 0.000 0.440 253 E N 1.208 121.402 120.200 -0.010 0.000 2.110 253 E HA -0.162 4.192 4.350 0.006 0.000 0.193 253 E C 1.968 178.569 176.600 0.002 0.000 0.988 253 E CA 1.311 57.706 56.400 -0.009 0.000 0.804 253 E CB -0.144 29.550 29.700 -0.010 0.000 0.745 253 E HN 0.182 nan 8.360 nan 0.000 0.458 254 R N -0.043 120.466 120.500 0.015 0.000 2.075 254 R HA -0.135 4.208 4.340 0.006 0.000 0.232 254 R C 2.482 178.797 176.300 0.025 0.000 1.126 254 R CA 1.700 57.817 56.100 0.029 0.000 0.963 254 R CB -0.221 30.116 30.300 0.062 0.000 0.858 254 R HN 0.338 nan 8.270 nan 0.000 0.435 255 Q N 0.319 120.131 119.800 0.020 0.000 2.046 255 Q HA -0.209 4.135 4.340 0.006 0.000 0.200 255 Q C 2.236 178.235 176.000 -0.001 0.000 0.975 255 Q CA 1.488 57.289 55.803 -0.004 0.000 0.836 255 Q CB -0.098 28.630 28.738 -0.017 0.000 0.896 255 Q HN 0.254 nan 8.270 nan 0.000 0.428 256 R N 0.459 120.960 120.500 0.001 0.000 2.083 256 R HA -0.220 4.124 4.340 0.006 0.000 0.237 256 R C 2.106 178.415 176.300 0.015 0.000 1.137 256 R CA 1.975 58.078 56.100 0.005 0.000 0.951 256 R CB -0.255 30.039 30.300 -0.009 0.000 0.851 256 R HN 0.389 nan 8.270 nan 0.000 0.434 257 E N 0.111 120.317 120.200 0.010 0.000 2.077 257 E HA -0.238 4.115 4.350 0.006 0.000 0.193 257 E C 2.197 178.808 176.600 0.019 0.000 0.989 257 E CA 1.092 57.499 56.400 0.012 0.000 0.800 257 E CB -0.032 29.672 29.700 0.006 0.000 0.746 257 E HN 0.258 nan 8.360 nan 0.000 0.452 258 R N 0.748 121.257 120.500 0.016 0.000 2.081 258 R HA -0.134 4.210 4.340 0.006 0.000 0.235 258 R C 2.462 178.789 176.300 0.045 0.000 1.131 258 R CA 1.823 57.935 56.100 0.021 0.000 0.960 258 R CB -0.385 29.917 30.300 0.004 0.000 0.856 258 R HN 0.398 nan 8.270 nan 0.000 0.436 259 I N -3.332 117.272 120.570 0.058 0.000 3.684 259 I HA 0.339 4.512 4.170 0.006 0.000 0.304 259 I C 0.939 177.125 176.117 0.114 0.000 1.278 259 I CA 0.640 62.015 61.300 0.125 0.000 1.272 259 I CB 0.342 38.468 38.000 0.209 0.000 1.029 259 I HN 0.297 nan 8.210 nan 0.000 0.458 260 G N 2.176 111.017 108.800 0.069 0.000 2.155 260 G HA2 -0.254 3.710 3.960 0.006 0.000 0.257 260 G HA3 -0.254 3.710 3.960 0.006 0.000 0.257 260 G C 0.311 175.238 174.900 0.045 0.000 0.983 260 G CA 0.339 45.470 45.100 0.053 0.000 0.676 260 G HN 0.727 nan 8.290 nan 0.000 0.528 261 V N -2.471 117.470 119.914 0.045 0.000 2.785 261 V HA 0.682 4.806 4.120 0.006 0.000 0.300 261 V C 1.496 177.598 176.094 0.014 0.000 1.062 261 V CA 0.484 62.802 62.300 0.031 0.000 1.029 261 V CB 1.782 33.622 31.823 0.027 0.000 1.024 261 V HN 0.326 nan 8.190 nan 0.000 0.477 262 E N 1.818 122.023 120.200 0.010 0.000 2.077 262 E HA -0.075 4.279 4.350 0.006 0.000 0.193 262 E C 0.282 176.875 176.600 -0.012 0.000 0.989 262 E CA 1.168 57.569 56.400 0.002 0.000 0.800 262 E CB 0.237 29.941 29.700 0.006 0.000 0.746 262 E HN 0.784 nan 8.360 nan 0.000 0.452 263 K N 0.408 120.793 120.400 -0.024 0.000 2.482 263 K HA 0.290 4.614 4.320 0.006 0.000 0.251 263 K C -1.447 175.106 176.600 -0.079 0.000 0.936 263 K CA -0.774 55.484 56.287 -0.048 0.000 0.791 263 K CB 2.195 34.664 32.500 -0.051 0.000 1.213 263 K HN -0.055 nan 8.250 nan 0.000 0.428 264 L N 3.982 125.155 121.223 -0.084 0.000 2.363 264 L HA 0.193 4.537 4.340 0.006 0.000 0.286 264 L C -0.563 176.202 176.870 -0.174 0.000 1.106 264 L CA 0.427 55.203 54.840 -0.106 0.000 0.859 264 L CB -0.234 41.783 42.059 -0.071 0.000 1.223 264 L HN 0.447 nan 8.230 nan 0.000 0.446 265 K N 3.406 123.627 120.400 -0.297 0.000 2.127 265 K HA 0.143 4.467 4.320 0.006 0.000 0.240 265 K C 0.794 177.187 176.600 -0.346 0.000 1.024 265 K CA -0.014 56.032 56.287 -0.401 0.000 0.918 265 K CB 0.523 32.542 32.500 -0.801 0.000 1.108 265 K HN 0.600 nan 8.250 nan 0.000 0.485 266 Y N -0.376 119.718 120.300 -0.343 0.000 2.256 266 Y HA -0.266 4.287 4.550 0.006 0.000 0.288 266 Y C 1.585 177.496 175.900 0.018 0.000 1.155 266 Y CA 0.888 58.891 58.100 -0.163 0.000 1.203 266 Y CB -0.681 37.754 38.460 -0.042 0.000 0.980 266 Y HN 0.632 nan 8.280 nan 0.000 0.530 267 Y N -0.797 119.136 120.300 -0.611 0.000 2.502 267 Y HA 0.272 4.826 4.550 0.006 0.000 0.295 267 Y C 0.609 176.423 175.900 -0.142 0.000 1.193 267 Y CA -0.515 57.333 58.100 -0.420 0.000 1.295 267 Y CB -0.565 37.563 38.460 -0.553 0.000 1.059 267 Y HN 0.146 nan 8.280 nan 0.000 0.514 268 D N 0.472 120.813 120.400 -0.099 0.000 2.423 268 D HA -0.031 4.613 4.640 0.006 0.000 0.212 268 D C 1.378 177.727 176.300 0.082 0.000 1.060 268 D CA 0.317 54.332 54.000 0.025 0.000 0.872 268 D CB 0.142 40.906 40.800 -0.060 0.000 1.012 268 D HN 0.524 nan 8.370 nan 0.000 0.503 269 E N 1.261 121.483 120.200 0.037 0.000 2.130 269 E HA -0.145 4.209 4.350 0.006 0.000 0.196 269 E C 1.805 178.466 176.600 0.102 0.000 0.998 269 E CA 1.045 57.479 56.400 0.056 0.000 0.806 269 E CB 0.068 29.793 29.700 0.042 0.000 0.738 269 E HN 0.138 nan 8.360 nan 0.000 0.459 270 A N 0.402 123.309 122.820 0.145 0.000 2.169 270 A HA -0.023 4.300 4.320 0.006 0.000 0.212 270 A C 0.548 178.233 177.584 0.168 0.000 1.153 270 A CA -0.002 52.127 52.037 0.154 0.000 0.756 270 A CB -0.051 19.047 19.000 0.164 0.000 0.813 270 A HN 0.174 nan 8.150 nan 0.000 0.471 271 F N 0.592 120.550 119.950 0.014 0.000 2.350 271 F HA 0.406 4.936 4.527 0.006 0.000 0.365 271 F C 0.844 176.611 175.800 -0.055 0.000 1.122 271 F CA -0.674 57.325 58.000 -0.002 0.000 1.139 271 F CB 1.246 40.261 39.000 0.025 0.000 1.220 271 F HN -0.111 nan 8.300 nan 0.000 0.499 272 V N 5.336 124.983 119.914 -0.445 0.000 2.825 272 V HA 0.051 4.174 4.120 0.006 0.000 0.246 272 V C -0.119 175.403 176.094 -0.953 0.000 1.068 272 V CA 0.760 62.689 62.300 -0.619 0.000 1.088 272 V CB -0.642 30.791 31.823 -0.651 0.000 0.733 272 V HN 0.414 nan 8.190 nan 0.000 0.468 273 F N -0.065 119.585 119.950 -0.500 0.000 2.565 273 F HA 0.487 5.017 4.527 0.006 0.000 0.313 273 F C -1.723 173.782 175.800 -0.492 0.000 1.091 273 F CA -2.319 55.466 58.000 -0.358 0.000 0.915 273 F CB 1.558 40.416 39.000 -0.237 0.000 1.208 273 F HN -0.227 nan 8.300 nan 0.000 0.453 274 P HA -0.120 nan 4.420 nan 0.000 0.220 274 P C 0.973 178.384 177.300 0.185 0.000 1.148 274 P CA 1.529 64.740 63.100 0.186 0.000 0.803 274 P CB -0.150 31.646 31.700 0.160 0.000 0.782 275 T N -3.977 110.630 114.554 0.090 0.000 3.219 275 T HA 0.438 4.792 4.350 0.006 0.000 0.249 275 T C 0.919 175.654 174.700 0.058 0.000 1.099 275 T CA 0.109 62.248 62.100 0.066 0.000 0.988 275 T CB -0.830 68.037 68.868 -0.001 0.000 0.999 275 T HN 0.362 nan 8.240 nan 0.000 0.550 276 G N 1.272 110.088 108.800 0.028 0.000 2.675 276 G HA2 -0.106 3.858 3.960 0.006 0.000 0.686 276 G HA3 -0.106 3.858 3.960 0.006 0.000 0.686 276 G C -1.009 173.868 174.900 -0.039 0.000 1.215 276 G CA -1.127 43.986 45.100 0.021 0.000 0.777 276 G HN 0.413 nan 8.290 nan 0.000 0.638 277 N N 1.737 120.414 118.700 -0.039 0.000 2.503 277 N HA 0.508 5.252 4.740 0.006 0.000 0.267 277 N C -1.861 173.655 175.510 0.009 0.000 1.214 277 N CA -0.948 52.100 53.050 -0.004 0.000 0.959 277 N CB 0.663 39.101 38.487 -0.081 0.000 1.142 277 N HN 0.534 nan 8.380 nan 0.000 0.455 278 P HA 0.078 nan 4.420 nan 0.000 0.267 278 P C -0.667 176.733 177.300 0.166 0.000 1.205 278 P CA 0.198 63.295 63.100 -0.005 0.000 0.765 278 P CB 0.562 32.131 31.700 -0.218 0.000 0.828 279 M N 4.556 124.326 119.600 0.283 0.000 2.393 279 M HA 0.376 4.860 4.480 0.006 0.000 0.316 279 M C -2.475 173.930 176.300 0.174 0.000 1.087 279 M CA -2.854 52.585 55.300 0.231 0.000 0.937 279 M CB 2.099 34.735 32.600 0.060 0.000 1.668 279 M HN 0.146 nan 8.290 nan 0.000 0.438 280 P HA 0.077 nan 4.420 nan 0.000 0.268 280 P C -0.360 176.771 177.300 -0.282 0.000 1.204 280 P CA -0.107 62.799 63.100 -0.323 0.000 0.768 280 P CB 0.600 32.140 31.700 -0.267 0.000 0.842 281 K N 1.891 122.033 120.400 -0.430 0.000 2.911 281 K HA 0.385 4.709 4.320 0.006 0.000 0.239 281 K C 0.864 176.581 176.600 -1.471 0.000 1.090 281 K CA 0.010 55.865 56.287 -0.720 0.000 1.225 281 K CB -0.321 31.878 32.500 -0.501 0.000 1.087 281 K HN 0.757 nan 8.250 nan 0.000 0.464 282 G N 0.837 108.976 108.800 -1.101 0.000 2.368 282 G HA2 0.163 4.126 3.960 0.006 0.000 0.293 282 G HA3 0.163 4.126 3.960 0.006 0.000 0.293 282 G C -1.510 173.287 174.900 -0.172 0.000 1.467 282 G CA -0.904 43.618 45.100 -0.964 0.000 0.804 282 G HN 0.150 nan 8.290 nan 0.000 0.535 283 D N -0.143 120.253 120.400 -0.006 0.000 2.414 283 D HA 0.534 5.178 4.640 0.006 0.000 0.259 283 D C 1.828 178.277 176.300 0.249 0.000 1.269 283 D CA 0.385 54.446 54.000 0.101 0.000 1.028 283 D CB 0.366 41.206 40.800 0.067 0.000 1.093 283 D HN 0.767 nan 8.370 nan 0.000 0.545 284 A N 0.140 123.101 122.820 0.236 0.000 1.873 284 A HA -0.330 3.994 4.320 0.006 0.000 0.218 284 A C 1.931 179.663 177.584 0.246 0.000 1.193 284 A CA 2.215 54.440 52.037 0.314 0.000 0.629 284 A CB -1.465 17.643 19.000 0.181 0.000 0.826 284 A HN 0.733 nan 8.150 nan 0.000 0.447 285 N N -2.111 116.689 118.700 0.167 0.000 2.149 285 N HA -0.232 4.512 4.740 0.006 0.000 0.188 285 N C 1.559 177.176 175.510 0.179 0.000 1.019 285 N CA 1.452 54.578 53.050 0.128 0.000 0.857 285 N CB -0.249 38.289 38.487 0.086 0.000 0.997 285 N HN 0.773 nan 8.380 nan 0.000 0.426 286 W N 1.919 123.245 121.300 0.044 0.000 2.363 286 W HA -0.010 4.654 4.660 0.007 0.000 0.296 286 W C 1.672 178.233 176.519 0.070 0.000 1.212 286 W CA 0.952 58.314 57.345 0.028 0.000 1.260 286 W CB -0.158 29.302 29.460 -0.000 0.000 1.131 286 W HN -0.027 nan 8.180 nan 0.000 0.530 287 I N 0.168 120.947 120.570 0.349 0.000 2.252 287 I HA -0.320 3.854 4.170 0.006 0.000 0.245 287 I C 2.308 178.565 176.117 0.233 0.000 1.102 287 I CA 1.412 62.890 61.300 0.298 0.000 1.385 287 I CB -0.607 37.606 38.000 0.355 0.000 1.064 287 I HN -0.056 nan 8.210 nan 0.000 0.414 288 I N 0.620 121.326 120.570 0.227 0.000 2.208 288 I HA -0.296 3.878 4.170 0.006 0.000 0.245 288 I C 2.618 178.849 176.117 0.191 0.000 1.097 288 I CA 1.374 62.828 61.300 0.256 0.000 1.363 288 I CB -0.382 37.698 38.000 0.134 0.000 1.051 288 I HN 0.250 nan 8.210 nan 0.000 0.413 289 E N 1.641 121.849 120.200 0.012 0.000 2.077 289 E HA -0.223 4.130 4.350 0.006 0.000 0.193 289 E C 1.836 178.314 176.600 -0.203 0.000 0.989 289 E CA 1.604 57.951 56.400 -0.088 0.000 0.800 289 E CB -0.244 29.358 29.700 -0.163 0.000 0.746 289 E HN 0.364 nan 8.360 nan 0.000 0.452 290 N N -0.314 118.148 118.700 -0.396 0.000 2.396 290 N HA -0.054 4.690 4.740 0.006 0.000 0.180 290 N C 1.659 176.940 175.510 -0.382 0.000 1.028 290 N CA 0.998 53.681 53.050 -0.611 0.000 0.893 290 N CB -0.180 37.576 38.487 -1.219 0.000 0.967 290 N HN 0.342 nan 8.380 nan 0.000 0.440 291 G N 1.395 110.160 108.800 -0.060 0.000 2.408 291 G HA2 -0.238 3.726 3.960 0.006 0.000 0.217 291 G HA3 -0.238 3.726 3.960 0.006 0.000 0.217 291 G C 1.582 176.243 174.900 -0.398 0.000 1.150 291 G CA 0.516 45.490 45.100 -0.210 0.000 0.776 291 G HN 0.286 nan 8.290 nan 0.000 0.542 292 K N 0.636 121.028 120.400 -0.013 0.000 2.026 292 K HA -0.078 4.246 4.320 0.006 0.000 0.208 292 K C 2.389 178.937 176.600 -0.086 0.000 1.048 292 K CA 1.530 57.889 56.287 0.119 0.000 0.929 292 K CB -0.227 32.371 32.500 0.162 0.000 0.713 292 K HN 0.273 nan 8.250 nan 0.000 0.439 293 K N 0.726 121.017 120.400 -0.181 0.000 2.026 293 K HA -0.183 4.141 4.320 0.006 0.000 0.208 293 K C 2.302 178.703 176.600 -0.331 0.000 1.048 293 K CA 1.657 57.813 56.287 -0.218 0.000 0.929 293 K CB -0.161 32.191 32.500 -0.247 0.000 0.713 293 K HN 0.207 nan 8.250 nan 0.000 0.439 294 M N -0.187 119.118 119.600 -0.491 0.000 2.082 294 M HA -0.245 4.238 4.480 0.006 0.000 0.258 294 M C 1.665 177.384 176.300 -0.969 0.000 1.071 294 M CA 1.841 56.626 55.300 -0.858 0.000 1.103 294 M CB -0.253 31.864 32.600 -0.804 0.000 1.307 294 M HN 0.162 nan 8.290 nan 0.000 0.409 295 Y N 0.953 120.896 120.300 -0.594 0.000 2.352 295 Y HA -0.135 4.418 4.550 0.006 0.000 0.292 295 Y C 2.226 177.909 175.900 -0.363 0.000 1.136 295 Y CA 1.424 59.219 58.100 -0.508 0.000 1.227 295 Y CB -0.562 37.668 38.460 -0.383 0.000 0.991 295 Y HN 0.449 nan 8.280 nan 0.000 0.545 296 E N -0.399 119.718 120.200 -0.139 0.000 2.216 296 E HA -0.143 4.211 4.350 0.006 0.000 0.192 296 E C 1.733 178.255 176.600 -0.129 0.000 0.988 296 E CA 0.824 57.176 56.400 -0.081 0.000 0.834 296 E CB -0.018 29.656 29.700 -0.043 0.000 0.772 296 E HN 0.599 nan 8.360 nan 0.000 0.479 297 E N 0.785 120.842 120.200 -0.239 0.000 2.122 297 E HA -0.061 4.292 4.350 0.006 0.000 0.190 297 E C 2.161 178.627 176.600 -0.223 0.000 0.977 297 E CA 0.089 56.396 56.400 -0.156 0.000 0.820 297 E CB 0.108 29.791 29.700 -0.030 0.000 0.770 297 E HN 0.149 nan 8.360 nan 0.000 0.462 298 L N 0.730 121.584 121.223 -0.614 0.000 1.989 298 L HA -0.131 4.212 4.340 0.006 0.000 0.211 298 L C 0.677 177.299 176.870 -0.413 0.000 1.071 298 L CA 1.211 55.637 54.840 -0.690 0.000 0.749 298 L CB 0.193 41.665 42.059 -0.978 0.000 0.890 298 L HN 0.104 nan 8.230 nan 0.000 0.431 299 S N -4.498 111.024 115.700 -0.296 0.000 2.578 299 S HA 0.364 4.838 4.470 0.006 0.000 0.272 299 S C -2.419 172.197 174.600 0.027 0.000 1.145 299 S CA -0.969 57.165 58.200 -0.110 0.000 0.835 299 S CB 1.219 64.365 63.200 -0.090 0.000 1.104 299 S HN -0.196 nan 8.310 nan 0.000 0.458 300 P HA 0.023 nan 4.420 nan 0.000 0.218 300 P C 0.879 178.296 177.300 0.194 0.000 1.149 300 P CA 1.226 64.404 63.100 0.129 0.000 0.817 300 P CB 0.056 31.836 31.700 0.133 0.000 0.785 301 E N -0.822 119.547 120.200 0.281 0.000 2.047 301 E HA -0.142 4.212 4.350 0.006 0.000 0.191 301 E C 2.041 178.910 176.600 0.449 0.000 0.987 301 E CA 2.002 58.654 56.400 0.420 0.000 0.799 301 E CB -1.514 28.538 29.700 0.588 0.000 0.752 301 E HN 0.356 nan 8.360 nan 0.000 0.449 302 T N -1.947 112.730 114.554 0.206 0.000 2.867 302 T HA -0.052 4.301 4.350 0.006 0.000 0.268 302 T C 2.112 176.887 174.700 0.125 0.000 1.057 302 T CA 0.998 63.076 62.100 -0.037 0.000 1.136 302 T CB -0.739 67.933 68.868 -0.327 0.000 0.874 302 T HN 0.215 nan 8.240 nan 0.000 0.466 303 G N 1.294 110.167 108.800 0.122 0.000 2.421 303 G HA2 -0.211 3.752 3.960 0.006 0.000 0.216 303 G HA3 -0.211 3.752 3.960 0.006 0.000 0.216 303 G C 1.440 176.428 174.900 0.147 0.000 1.171 303 G CA 0.873 46.047 45.100 0.123 0.000 0.775 303 G HN 0.660 nan 8.290 nan 0.000 0.543 304 E N -0.373 119.935 120.200 0.181 0.000 2.077 304 E HA -0.164 4.189 4.350 0.006 0.000 0.193 304 E C 2.099 178.757 176.600 0.097 0.000 0.989 304 E CA 0.987 57.497 56.400 0.183 0.000 0.800 304 E CB -0.306 29.548 29.700 0.257 0.000 0.746 304 E HN 0.378 nan 8.360 nan 0.000 0.452 305 F N 0.640 120.528 119.950 -0.103 0.000 2.069 305 F HA -0.209 4.322 4.527 0.006 0.000 0.298 305 F C 1.938 177.663 175.800 -0.124 0.000 1.113 305 F CA 1.564 59.295 58.000 -0.447 0.000 1.214 305 F CB -0.751 38.172 39.000 -0.128 0.000 0.978 305 F HN 0.071 nan 8.300 nan 0.000 0.474 306 F N 1.518 121.066 119.950 -0.671 0.000 2.186 306 F HA -0.048 4.483 4.527 0.006 0.000 0.299 306 F C 2.540 178.143 175.800 -0.329 0.000 1.090 306 F CA 1.528 59.123 58.000 -0.674 0.000 1.307 306 F CB -0.542 38.302 39.000 -0.260 0.000 1.019 306 F HN -0.098 nan 8.300 nan 0.000 0.489 307 R N -1.583 118.873 120.500 -0.072 0.000 2.096 307 R HA -0.240 4.104 4.340 0.006 0.000 0.235 307 R C 2.124 178.391 176.300 -0.056 0.000 1.127 307 R CA 1.742 57.812 56.100 -0.050 0.000 0.968 307 R CB -0.930 29.399 30.300 0.048 0.000 0.861 307 R HN 0.386 nan 8.270 nan 0.000 0.440 308 Y N 0.979 121.191 120.300 -0.147 0.000 2.200 308 Y HA -0.176 4.377 4.550 0.005 0.000 0.290 308 Y C 2.224 178.103 175.900 -0.035 0.000 1.137 308 Y CA 1.424 59.528 58.100 0.007 0.000 1.163 308 Y CB 0.051 38.518 38.460 0.011 0.000 0.988 308 Y HN -0.095 nan 8.280 nan 0.000 0.518 309 M N -0.399 119.041 119.600 -0.267 0.000 2.175 309 M HA -0.158 4.326 4.480 0.006 0.000 0.264 309 M C 2.197 178.240 176.300 -0.428 0.000 1.063 309 M CA 1.410 56.470 55.300 -0.399 0.000 1.119 309 M CB -1.011 31.168 32.600 -0.701 0.000 1.377 309 M HN 0.376 nan 8.290 nan 0.000 0.415 310 I N -0.188 120.099 120.570 -0.471 0.000 2.233 310 I HA -0.264 3.909 4.170 0.006 0.000 0.243 310 I C 2.518 178.483 176.117 -0.253 0.000 1.093 310 I CA 1.149 62.226 61.300 -0.372 0.000 1.380 310 I CB -0.426 37.378 38.000 -0.328 0.000 1.067 310 I HN 0.366 nan 8.210 nan 0.000 0.413 311 E N 0.811 120.876 120.200 -0.226 0.000 2.085 311 E HA -0.280 4.074 4.350 0.006 0.000 0.194 311 E C 1.530 177.893 176.600 -0.394 0.000 0.994 311 E CA 1.734 57.967 56.400 -0.279 0.000 0.801 311 E CB -0.032 29.497 29.700 -0.285 0.000 0.743 311 E HN 0.599 nan 8.360 nan 0.000 0.453 312 H N 0.235 119.154 119.070 -0.251 0.000 2.524 312 H HA 0.202 4.761 4.556 0.006 0.000 0.280 312 H C -0.444 174.790 175.328 -0.157 0.000 1.018 312 H CA 0.547 56.487 56.048 -0.181 0.000 1.165 312 H CB 0.227 29.863 29.762 -0.210 0.000 1.411 312 H HN 0.198 nan 8.280 nan 0.000 0.569 313 E N 0.660 120.787 120.200 -0.122 0.000 2.228 313 E HA -0.223 4.130 4.350 0.006 0.000 0.213 313 E C -0.493 176.025 176.600 -0.138 0.000 1.282 313 E CA 0.082 56.399 56.400 -0.138 0.000 0.707 313 E CB -1.561 28.091 29.700 -0.080 0.000 1.150 313 E HN 0.584 nan 8.360 nan 0.000 0.362 314 L N 0.198 121.284 121.223 -0.228 0.000 2.968 314 L HA 0.282 4.625 4.340 0.006 0.000 0.235 314 L C 0.404 176.633 176.870 -1.068 0.000 1.323 314 L CA 0.399 55.024 54.840 -0.358 0.000 1.159 314 L CB -0.231 41.786 42.059 -0.070 0.000 1.523 314 L HN 0.200 nan 8.230 nan 0.000 0.468 315 M N -0.146 118.884 119.600 -0.951 0.000 2.371 315 M HA 0.309 4.793 4.480 0.006 0.000 0.287 315 M C -1.429 174.503 176.300 -0.613 0.000 1.149 315 M CA -0.365 54.381 55.300 -0.924 0.000 0.929 315 M CB 3.192 35.459 32.600 -0.555 0.000 1.683 315 M HN -0.122 nan 8.290 nan 0.000 0.470 316 D N 3.945 124.020 120.400 -0.541 0.000 2.375 316 D HA 0.371 5.014 4.640 0.006 0.000 0.259 316 D C -0.076 175.906 176.300 -0.530 0.000 1.235 316 D CA -0.112 53.684 54.000 -0.341 0.000 0.924 316 D CB 1.110 41.855 40.800 -0.091 0.000 1.143 316 D HN 0.678 nan 8.370 nan 0.000 0.529 317 L N 1.366 122.232 121.223 -0.596 0.000 2.477 317 L HA 0.219 4.563 4.340 0.006 0.000 0.220 317 L C 0.749 177.138 176.870 -0.802 0.000 1.106 317 L CA 0.225 54.539 54.840 -0.877 0.000 0.851 317 L CB 0.369 41.609 42.059 -1.366 0.000 0.994 317 L HN 0.103 nan 8.230 nan 0.000 0.462 318 V N 0.670 120.292 119.914 -0.486 0.000 2.617 318 V HA 0.487 4.611 4.120 0.006 0.000 0.298 318 V C 0.642 176.619 176.094 -0.196 0.000 1.048 318 V CA -0.993 61.161 62.300 -0.242 0.000 0.964 318 V CB 1.446 33.188 31.823 -0.136 0.000 1.004 318 V HN 0.180 nan 8.190 nan 0.000 0.466 319 A N 4.805 127.571 122.820 -0.090 0.000 2.488 319 A HA 0.525 4.848 4.320 0.006 0.000 0.249 319 A C 0.114 177.656 177.584 -0.070 0.000 1.083 319 A CA 0.025 52.013 52.037 -0.081 0.000 0.768 319 A CB 0.008 18.994 19.000 -0.024 0.000 1.017 319 A HN 0.884 nan 8.150 nan 0.000 0.496 320 K N 1.071 121.426 120.400 -0.075 0.000 2.480 320 K HA 0.386 4.710 4.320 0.006 0.000 0.258 320 K C -0.648 175.927 176.600 -0.041 0.000 0.990 320 K CA -0.987 55.268 56.287 -0.053 0.000 0.857 320 K CB 2.096 34.560 32.500 -0.060 0.000 1.384 320 K HN 0.718 nan 8.250 nan 0.000 0.446 321 K N 0.370 120.754 120.400 -0.028 0.000 2.448 321 K HA 0.058 4.382 4.320 0.006 0.000 0.278 321 K C 0.647 177.230 176.600 -0.028 0.000 1.009 321 K CA 1.328 57.599 56.287 -0.027 0.000 0.995 321 K CB 0.105 32.598 32.500 -0.011 0.000 0.917 321 K HN 0.743 nan 8.250 nan 0.000 0.481 322 G N 2.857 111.633 108.800 -0.039 0.000 2.189 322 G HA2 -0.352 3.611 3.960 0.006 0.000 0.267 322 G HA3 -0.352 3.611 3.960 0.006 0.000 0.267 322 G C 0.001 174.875 174.900 -0.042 0.000 0.975 322 G CA 0.811 45.887 45.100 -0.040 0.000 0.644 322 G HN 0.675 nan 8.290 nan 0.000 0.537 323 K N 0.959 121.342 120.400 -0.028 0.000 2.249 323 K HA 0.681 5.005 4.320 0.006 0.000 0.280 323 K C 1.015 177.653 176.600 0.063 0.000 1.033 323 K CA -0.042 56.257 56.287 0.021 0.000 0.946 323 K CB 0.595 33.087 32.500 -0.013 0.000 1.005 323 K HN 0.607 nan 8.250 nan 0.000 0.469 324 A N 2.854 125.760 122.820 0.144 0.000 2.520 324 A HA 0.115 4.439 4.320 0.006 0.000 0.235 324 A C 0.113 177.850 177.584 0.256 0.000 1.065 324 A CA 0.103 52.216 52.037 0.128 0.000 0.764 324 A CB 0.016 19.033 19.000 0.028 0.000 1.002 324 A HN 0.894 nan 8.150 nan 0.000 0.502 325 S N 1.458 117.256 115.700 0.163 0.000 2.624 325 S HA 0.660 5.134 4.470 0.006 0.000 0.263 325 S C 0.901 175.668 174.600 0.279 0.000 1.287 325 S CA 0.219 58.524 58.200 0.175 0.000 0.990 325 S CB 0.545 63.805 63.200 0.100 0.000 0.950 325 S HN 2.706 nan 8.310 nan 0.000 0.561 326 G N 0.485 109.427 108.800 0.237 0.000 2.562 326 G HA2 0.310 4.274 3.960 0.006 0.000 0.250 326 G HA3 0.310 4.274 3.960 0.006 0.000 0.250 326 G C 0.057 175.170 174.900 0.355 0.000 1.269 326 G CA -0.029 45.230 45.100 0.266 0.000 0.919 326 G HN 1.992 nan 8.290 nan 0.000 0.574 327 G N -2.045 106.986 108.800 0.385 0.000 2.708 327 G HA2 1.041 5.005 3.960 0.006 0.000 0.289 327 G HA3 1.041 5.005 3.960 0.006 0.000 0.289 327 G C -1.017 174.185 174.900 0.505 0.000 1.416 327 G CA 0.379 45.735 45.100 0.426 0.000 0.829 327 G HN 2.365 nan 8.290 nan 0.000 0.480 328 Y N -2.877 117.682 120.300 0.431 0.000 2.810 328 Y HA 0.688 5.241 4.550 0.006 0.000 0.355 328 Y C -1.236 174.849 175.900 0.308 0.000 1.211 328 Y CA -2.074 56.222 58.100 0.326 0.000 1.112 328 Y CB 0.601 39.193 38.460 0.219 0.000 1.383 328 Y HN 1.008 nan 8.280 nan 0.000 0.458 329 C N 1.549 121.160 119.300 0.519 0.000 2.626 329 C HA 0.932 5.396 4.460 0.006 0.000 0.310 329 C C -0.481 174.666 174.990 0.261 0.000 1.191 329 C CA 0.617 59.853 59.018 0.362 0.000 1.517 329 C CB 1.319 29.186 27.740 0.212 0.000 2.102 329 C HN 1.185 nan 8.230 nan 0.000 0.479 330 T N 2.012 116.743 114.554 0.295 0.000 2.681 330 T HA 0.655 5.008 4.350 0.006 0.000 0.296 330 T C -2.260 172.607 174.700 0.278 0.000 1.157 330 T CA -0.198 61.983 62.100 0.136 0.000 1.025 330 T CB 1.562 70.545 68.868 0.192 0.000 1.441 330 T HN 0.805 nan 8.240 nan 0.000 0.504 331 Y N 1.010 121.391 120.300 0.135 0.000 2.421 331 Y HA 0.688 5.242 4.550 0.006 0.000 0.339 331 Y C -1.308 174.787 175.900 0.325 0.000 0.996 331 Y CA -1.487 56.788 58.100 0.291 0.000 1.046 331 Y CB 1.221 39.933 38.460 0.419 0.000 1.226 331 Y HN 0.566 nan 8.280 nan 0.000 0.445 332 I N 6.382 126.898 120.570 -0.090 0.000 2.412 332 I HA 0.205 4.378 4.170 0.006 0.000 0.279 332 I C 1.109 176.977 176.117 -0.415 0.000 1.063 332 I CA -0.305 60.965 61.300 -0.050 0.000 1.193 332 I CB 1.192 39.366 38.000 0.291 0.000 1.370 332 I HN 0.703 nan 8.210 nan 0.000 0.479 333 E N 4.022 123.906 120.200 -0.526 0.000 2.070 333 E HA -0.253 4.101 4.350 0.006 0.000 0.197 333 E C 1.333 177.800 176.600 -0.221 0.000 1.004 333 E CA 1.904 58.032 56.400 -0.453 0.000 0.805 333 E CB 0.190 29.835 29.700 -0.092 0.000 0.744 333 E HN 0.592 nan 8.360 nan 0.000 0.451 334 N N -0.459 118.130 118.700 -0.185 0.000 2.258 334 N HA -0.178 4.565 4.740 0.006 0.000 0.187 334 N C 1.026 176.232 175.510 -0.506 0.000 1.012 334 N CA 1.086 53.943 53.050 -0.321 0.000 0.870 334 N CB -0.357 37.893 38.487 -0.395 0.000 0.977 334 N HN 0.318 nan 8.380 nan 0.000 0.434 335 Y N 0.304 120.463 120.300 -0.234 0.000 2.507 335 Y HA 0.242 4.796 4.550 0.006 0.000 0.254 335 Y C 0.178 176.060 175.900 -0.029 0.000 1.171 335 Y CA -0.401 57.550 58.100 -0.248 0.000 1.238 335 Y CB 0.440 38.504 38.460 -0.661 0.000 1.148 335 Y HN -0.250 nan 8.280 nan 0.000 0.525 336 K N 0.104 120.537 120.400 0.056 0.000 3.156 336 K HA -0.197 4.127 4.320 0.006 0.000 0.266 336 K C -0.335 176.536 176.600 0.452 0.000 0.966 336 K CA 0.954 57.371 56.287 0.217 0.000 0.719 336 K CB -1.775 30.848 32.500 0.205 0.000 1.333 336 K HN 0.335 nan 8.250 nan 0.000 0.468 337 A N 0.407 123.452 122.820 0.375 0.000 2.311 337 A HA 0.635 4.959 4.320 0.006 0.000 0.306 337 A C -2.427 175.559 177.584 0.670 0.000 1.189 337 A CA -1.504 50.907 52.037 0.622 0.000 0.791 337 A CB 1.477 20.866 19.000 0.648 0.000 1.172 337 A HN -0.092 nan 8.150 nan 0.000 0.481 338 P HA 0.568 nan 4.420 nan 0.000 0.276 338 P C -0.955 176.665 177.300 0.533 0.000 1.261 338 P CA -0.204 63.288 63.100 0.653 0.000 0.800 338 P CB 0.474 32.524 31.700 0.583 0.000 1.066 339 F N 0.504 120.614 119.950 0.266 0.000 2.588 339 F HA 0.525 5.056 4.527 0.006 0.000 0.314 339 F C -1.370 174.501 175.800 0.118 0.000 1.134 339 F CA -0.694 57.377 58.000 0.118 0.000 0.961 339 F CB 1.121 40.137 39.000 0.027 0.000 1.239 339 F HN 0.069 nan 8.300 nan 0.000 0.448 340 I N 6.286 126.567 120.570 -0.481 0.000 2.354 340 I HA 0.341 4.514 4.170 0.006 0.000 0.292 340 I C -1.296 174.606 176.117 -0.357 0.000 0.989 340 I CA -0.749 60.411 61.300 -0.233 0.000 1.188 340 I CB 1.592 39.501 38.000 -0.152 0.000 1.342 340 I HN 0.504 nan 8.210 nan 0.000 0.457 341 F N 6.741 126.461 119.950 -0.383 0.000 2.493 341 F HA 0.664 5.195 4.527 0.006 0.000 0.329 341 F C -0.140 175.471 175.800 -0.315 0.000 1.126 341 F CA -0.057 57.651 58.000 -0.487 0.000 0.937 341 F CB 1.416 39.691 39.000 -1.209 0.000 1.146 341 F HN 0.551 nan 8.300 nan 0.000 0.442 342 S N 4.100 119.457 115.700 -0.573 0.000 2.688 342 S HA 0.525 4.998 4.470 0.006 0.000 0.275 342 S C -1.646 172.710 174.600 -0.407 0.000 1.175 342 S CA -1.091 56.942 58.200 -0.278 0.000 0.818 342 S CB 1.939 65.112 63.200 -0.044 0.000 1.157 342 S HN 0.613 nan 8.310 nan 0.000 0.482 343 N N 0.718 119.368 118.700 -0.083 0.000 2.791 343 N HA 0.331 5.075 4.740 0.006 0.000 0.265 343 N C -1.485 174.121 175.510 0.160 0.000 1.580 343 N CA -0.217 52.802 53.050 -0.051 0.000 0.809 343 N CB 0.283 38.757 38.487 -0.021 0.000 1.178 343 N HN 0.433 nan 8.380 nan 0.000 0.499 344 F N 1.382 121.276 119.950 -0.093 0.000 2.602 344 F HA -0.006 4.525 4.527 0.006 0.000 0.367 344 F C 2.180 177.953 175.800 -0.045 0.000 1.126 344 F CA 0.262 58.230 58.000 -0.053 0.000 1.321 344 F CB 0.436 39.404 39.000 -0.053 0.000 1.094 344 F HN 0.244 nan 8.300 nan 0.000 0.594 345 T N -2.163 112.452 114.554 0.101 0.000 3.087 345 T HA 0.402 4.756 4.350 0.006 0.000 0.283 345 T C 1.028 175.717 174.700 -0.017 0.000 0.956 345 T CA 0.197 62.317 62.100 0.033 0.000 0.894 345 T CB 0.091 68.966 68.868 0.013 0.000 1.160 345 T HN 1.118 nan 8.240 nan 0.000 0.532 346 G N 1.676 110.453 108.800 -0.039 0.000 2.141 346 G HA2 -0.188 3.775 3.960 0.006 0.000 0.231 346 G HA3 -0.188 3.775 3.960 0.006 0.000 0.231 346 G C 0.187 175.043 174.900 -0.073 0.000 0.984 346 G CA 0.379 45.438 45.100 -0.068 0.000 0.660 346 G HN 1.223 nan 8.290 nan 0.000 0.525 347 T N -2.638 111.877 114.554 -0.065 0.000 2.919 347 T HA 0.708 5.062 4.350 0.006 0.000 0.282 347 T C 1.823 176.536 174.700 0.020 0.000 1.020 347 T CA 0.803 62.892 62.100 -0.020 0.000 0.994 347 T CB 1.326 70.185 68.868 -0.015 0.000 1.180 347 T HN 1.057 nan 8.240 nan 0.000 0.566 348 S N -0.384 115.377 115.700 0.101 0.000 2.419 348 S HA -0.004 4.470 4.470 0.006 0.000 0.235 348 S C 2.270 177.013 174.600 0.238 0.000 1.019 348 S CA 0.986 59.348 58.200 0.269 0.000 0.982 348 S CB -1.437 61.829 63.200 0.110 0.000 0.789 348 S HN 1.085 nan 8.310 nan 0.000 0.490 349 G N 1.647 110.521 108.800 0.124 0.000 2.470 349 G HA2 -0.159 3.805 3.960 0.006 0.000 0.220 349 G HA3 -0.159 3.805 3.960 0.006 0.000 0.220 349 G C 0.967 175.880 174.900 0.021 0.000 1.121 349 G CA 0.883 46.062 45.100 0.132 0.000 0.766 349 G HN 0.504 nan 8.290 nan 0.000 0.553 350 D N 0.724 121.026 120.400 -0.163 0.000 2.117 350 D HA -0.099 4.544 4.640 0.006 0.000 0.197 350 D C 2.455 178.449 176.300 -0.510 0.000 0.987 350 D CA 0.494 54.130 54.000 -0.607 0.000 0.829 350 D CB -0.030 40.153 40.800 -1.029 0.000 0.961 350 D HN 0.243 nan 8.370 nan 0.000 0.460 351 I N 1.199 121.592 120.570 -0.295 0.000 2.333 351 I HA -0.137 4.037 4.170 0.006 0.000 0.246 351 I C 1.605 177.712 176.117 -0.016 0.000 1.106 351 I CA 0.919 62.051 61.300 -0.281 0.000 1.411 351 I CB -0.997 36.787 38.000 -0.359 0.000 1.082 351 I HN -0.061 nan 8.210 nan 0.000 0.420 352 D N 0.899 121.401 120.400 0.170 0.000 2.116 352 D HA -0.173 4.471 4.640 0.006 0.000 0.193 352 D C 2.353 178.772 176.300 0.197 0.000 0.998 352 D CA 1.193 55.345 54.000 0.252 0.000 0.836 352 D CB -0.400 40.575 40.800 0.290 0.000 0.951 352 D HN 0.200 nan 8.370 nan 0.000 0.449 353 V N 0.527 120.542 119.914 0.167 0.000 2.488 353 V HA -0.124 4.000 4.120 0.006 0.000 0.246 353 V C 2.227 178.496 176.094 0.293 0.000 1.046 353 V CA 0.881 63.317 62.300 0.226 0.000 1.053 353 V CB -0.188 31.770 31.823 0.226 0.000 0.679 353 V HN 0.063 nan 8.190 nan 0.000 0.458 354 L N 1.030 122.407 121.223 0.258 0.000 2.017 354 L HA -0.131 4.213 4.340 0.006 0.000 0.208 354 L C 2.767 179.790 176.870 0.255 0.000 1.073 354 L CA 3.172 58.184 54.840 0.287 0.000 0.745 354 L CB -1.183 41.008 42.059 0.220 0.000 0.894 354 L HN 0.629 nan 8.230 nan 0.000 0.432 355 T N -3.967 110.693 114.554 0.176 0.000 2.867 355 T HA -0.248 4.106 4.350 0.006 0.000 0.268 355 T C 1.904 176.750 174.700 0.244 0.000 1.057 355 T CA 1.471 63.695 62.100 0.206 0.000 1.136 355 T CB -0.818 68.132 68.868 0.137 0.000 0.874 355 T HN 0.618 nan 8.240 nan 0.000 0.466 356 H N 1.629 120.794 119.070 0.159 0.000 2.299 356 H HA -0.012 4.548 4.556 0.006 0.000 0.302 356 H C 2.343 177.770 175.328 0.166 0.000 1.078 356 H CA 1.970 58.094 56.048 0.126 0.000 1.323 356 H CB -0.052 29.787 29.762 0.130 0.000 1.381 356 H HN 0.231 nan 8.280 nan 0.000 0.498 357 E N 0.396 120.826 120.200 0.384 0.000 2.106 357 E HA -0.096 4.258 4.350 0.006 0.000 0.192 357 E C 2.380 179.187 176.600 0.346 0.000 0.984 357 E CA 0.877 57.514 56.400 0.396 0.000 0.806 357 E CB -0.636 29.282 29.700 0.364 0.000 0.750 357 E HN 0.617 nan 8.360 nan 0.000 0.458 358 A N 1.199 124.233 122.820 0.357 0.000 1.972 358 A HA -0.073 4.251 4.320 0.006 0.000 0.219 358 A C 2.472 180.230 177.584 0.291 0.000 1.169 358 A CA 1.838 54.145 52.037 0.451 0.000 0.635 358 A CB -1.016 18.294 19.000 0.516 0.000 0.810 358 A HN 0.336 nan 8.150 nan 0.000 0.446 359 G N -1.535 107.391 108.800 0.210 0.000 2.402 359 G HA2 -0.222 3.742 3.960 0.006 0.000 0.216 359 G HA3 -0.222 3.742 3.960 0.006 0.000 0.216 359 G C 1.534 176.537 174.900 0.170 0.000 1.162 359 G CA 1.041 46.262 45.100 0.202 0.000 0.777 359 G HN 0.614 nan 8.290 nan 0.000 0.539 360 H N 0.903 120.048 119.070 0.126 0.000 2.321 360 H HA 0.027 4.587 4.556 0.006 0.000 0.300 360 H C 2.959 178.310 175.328 0.038 0.000 1.087 360 H CA 1.322 57.413 56.048 0.071 0.000 1.319 360 H CB -0.588 29.223 29.762 0.081 0.000 1.379 360 H HN 0.360 nan 8.280 nan 0.000 0.501 361 A N 0.699 123.684 122.820 0.275 0.000 1.933 361 A HA -0.174 4.150 4.320 0.006 0.000 0.218 361 A C 2.308 179.902 177.584 0.015 0.000 1.175 361 A CA 1.280 53.489 52.037 0.286 0.000 0.628 361 A CB -0.941 18.390 19.000 0.551 0.000 0.814 361 A HN 0.343 nan 8.150 nan 0.000 0.444 362 F N 0.640 120.227 119.950 -0.604 0.000 2.146 362 F HA -0.165 4.366 4.527 0.006 0.000 0.298 362 F C 2.470 178.046 175.800 -0.374 0.000 1.096 362 F CA 2.079 59.447 58.000 -1.054 0.000 1.275 362 F CB -0.309 38.138 39.000 -0.921 0.000 1.008 362 F HN 0.357 nan 8.300 nan 0.000 0.480 363 Q N 0.633 120.228 119.800 -0.342 0.000 2.050 363 Q HA -0.148 4.195 4.340 0.006 0.000 0.202 363 Q C 2.250 178.054 176.000 -0.327 0.000 0.980 363 Q CA 2.340 57.859 55.803 -0.474 0.000 0.840 363 Q CB -0.762 27.597 28.738 -0.632 0.000 0.898 363 Q HN 0.363 nan 8.270 nan 0.000 0.424 364 V N 0.855 120.667 119.914 -0.170 0.000 2.332 364 V HA -0.269 3.855 4.120 0.006 0.000 0.248 364 V C 2.273 178.300 176.094 -0.112 0.000 1.055 364 V CA 2.098 64.331 62.300 -0.113 0.000 1.038 364 V CB -1.005 30.794 31.823 -0.039 0.000 0.651 364 V HN 0.420 nan 8.190 nan 0.000 0.450 365 Y N 1.258 121.466 120.300 -0.154 0.000 2.128 365 Y HA -0.203 4.350 4.550 0.005 0.000 0.284 365 Y C 2.503 178.291 175.900 -0.186 0.000 1.154 365 Y CA 1.887 59.932 58.100 -0.092 0.000 1.149 365 Y CB -0.025 38.458 38.460 0.039 0.000 0.976 365 Y HN 0.237 nan 8.280 nan 0.000 0.505 366 E N -0.668 119.355 120.200 -0.295 0.000 2.482 366 E HA -0.027 4.327 4.350 0.006 0.000 0.196 366 E C 1.354 177.900 176.600 -0.090 0.000 1.047 366 E CA 0.778 56.989 56.400 -0.315 0.000 0.869 366 E CB 0.052 29.440 29.700 -0.519 0.000 0.836 366 E HN 0.343 nan 8.360 nan 0.000 0.520 367 S N -0.133 115.512 115.700 -0.092 0.000 2.578 367 S HA 0.184 4.658 4.470 0.006 0.000 0.231 367 S C 1.358 175.890 174.600 -0.113 0.000 0.994 367 S CA -0.405 57.794 58.200 -0.001 0.000 0.956 367 S CB 0.463 63.690 63.200 0.045 0.000 0.870 367 S HN 0.163 nan 8.310 nan 0.000 0.494 368 R N 1.414 121.840 120.500 -0.124 0.000 2.237 368 R HA -0.053 4.290 4.340 0.006 0.000 0.219 368 R C 1.855 178.125 176.300 -0.050 0.000 1.080 368 R CA 1.114 57.162 56.100 -0.087 0.000 0.995 368 R CB -0.390 29.875 30.300 -0.059 0.000 0.875 368 R HN 0.620 nan 8.270 nan 0.000 0.462 369 H N -1.156 117.816 119.070 -0.163 0.000 2.524 369 H HA -0.036 4.523 4.556 0.006 0.000 0.282 369 H C -0.113 175.119 175.328 -0.160 0.000 1.016 369 H CA 0.179 56.113 56.048 -0.190 0.000 1.270 369 H CB -0.604 28.984 29.762 -0.289 0.000 1.394 369 H HN 0.064 nan 8.280 nan 0.000 0.568 370 Y N 2.540 122.581 120.300 -0.432 0.000 2.544 370 Y HA -0.001 4.553 4.550 0.007 0.000 0.330 370 Y C 1.701 177.577 175.900 -0.039 0.000 1.136 370 Y CA 0.152 58.135 58.100 -0.196 0.000 1.417 370 Y CB 0.711 39.071 38.460 -0.168 0.000 1.229 370 Y HN 0.202 nan 8.280 nan 0.000 0.532 371 E N 2.671 122.989 120.200 0.197 0.000 2.072 371 E HA -0.124 4.230 4.350 0.006 0.000 0.191 371 E C 0.288 176.928 176.600 0.067 0.000 0.985 371 E CA 0.736 57.232 56.400 0.160 0.000 0.801 371 E CB 0.108 29.982 29.700 0.290 0.000 0.750 371 E HN 0.639 nan 8.360 nan 0.000 0.452 372 I N -1.706 118.866 120.570 0.003 0.000 2.385 372 I HA 0.200 4.374 4.170 0.006 0.000 0.294 372 I C -1.892 174.117 176.117 -0.180 0.000 0.988 372 I CA -2.239 58.947 61.300 -0.191 0.000 1.265 372 I CB 1.383 39.132 38.000 -0.419 0.000 1.388 372 I HN -0.234 nan 8.210 nan 0.000 0.480 373 P HA -0.181 nan 4.420 nan 0.000 0.219 373 P C 0.945 178.052 177.300 -0.322 0.000 1.146 373 P CA 1.482 64.460 63.100 -0.204 0.000 0.808 373 P CB 0.254 31.861 31.700 -0.154 0.000 0.779 374 E N -1.278 118.762 120.200 -0.266 0.000 2.265 374 E HA -0.153 4.201 4.350 0.006 0.000 0.196 374 E C 1.400 177.964 176.600 -0.061 0.000 0.996 374 E CA 1.023 57.300 56.400 -0.204 0.000 0.832 374 E CB -0.631 28.981 29.700 -0.147 0.000 0.756 374 E HN 0.394 nan 8.360 nan 0.000 0.491 375 Y N -0.505 119.589 120.300 -0.343 0.000 2.449 375 Y HA 0.220 4.773 4.550 0.006 0.000 0.254 375 Y C 1.057 176.662 175.900 -0.492 0.000 1.140 375 Y CA -0.487 57.327 58.100 -0.476 0.000 1.272 375 Y CB -0.524 37.566 38.460 -0.616 0.000 1.114 375 Y HN 0.069 nan 8.280 nan 0.000 0.525 376 N N -0.259 118.296 118.700 -0.241 0.000 2.364 376 N HA -0.117 4.626 4.740 0.006 0.000 0.183 376 N C -0.550 174.984 175.510 0.040 0.000 1.022 376 N CA 1.295 54.254 53.050 -0.153 0.000 0.883 376 N CB 0.025 38.383 38.487 -0.214 0.000 0.965 376 N HN 0.398 nan 8.380 nan 0.000 0.438 377 W N -1.965 119.270 121.300 -0.108 0.000 3.419 377 W HA 0.503 5.167 4.660 0.006 0.000 0.298 377 W C -3.189 173.299 176.519 -0.052 0.000 1.260 377 W CA -1.990 55.297 57.345 -0.097 0.000 1.199 377 W CB 0.135 29.550 29.460 -0.075 0.000 1.349 377 W HN -0.351 nan 8.180 nan 0.000 0.557 378 P HA 0.219 nan 4.420 nan 0.000 0.297 378 P C 0.222 177.644 177.300 0.204 0.000 1.303 378 P CA 0.001 63.194 63.100 0.154 0.000 0.753 378 P CB 0.475 32.285 31.700 0.183 0.000 1.281 379 T N -1.997 112.630 114.554 0.122 0.000 2.856 379 T HA 0.121 4.475 4.350 0.006 0.000 0.306 379 T C 1.752 176.485 174.700 0.055 0.000 1.062 379 T CA -0.462 61.678 62.100 0.066 0.000 1.083 379 T CB -0.320 68.559 68.868 0.018 0.000 0.984 379 T HN 0.211 nan 8.240 nan 0.000 0.542 380 L N 0.923 122.111 121.223 -0.058 0.000 2.043 380 L HA -0.163 4.181 4.340 0.006 0.000 0.212 380 L C 3.114 179.943 176.870 -0.069 0.000 1.075 380 L CA 1.868 56.624 54.840 -0.140 0.000 0.752 380 L CB -0.785 40.967 42.059 -0.512 0.000 0.891 380 L HN 0.856 nan 8.230 nan 0.000 0.432 381 E N 1.098 121.223 120.200 -0.124 0.000 2.110 381 E HA -0.217 4.137 4.350 0.006 0.000 0.193 381 E C 2.083 178.622 176.600 -0.103 0.000 0.988 381 E CA 1.555 57.826 56.400 -0.216 0.000 0.804 381 E CB -0.352 29.038 29.700 -0.517 0.000 0.745 381 E HN 0.419 nan 8.360 nan 0.000 0.458 382 A N 1.204 124.034 122.820 0.017 0.000 1.930 382 A HA -0.100 4.224 4.320 0.006 0.000 0.217 382 A C 2.593 180.240 177.584 0.105 0.000 1.175 382 A CA 1.301 53.459 52.037 0.202 0.000 0.627 382 A CB -0.987 18.203 19.000 0.316 0.000 0.815 382 A HN 0.450 nan 8.150 nan 0.000 0.443 383 C N -0.212 119.226 119.300 0.229 0.000 2.425 383 C HA -0.059 4.405 4.460 0.006 0.000 0.277 383 C C 2.448 177.684 174.990 0.410 0.000 1.280 383 C CA 1.080 60.368 59.018 0.449 0.000 1.744 383 C CB -1.008 26.922 27.740 0.317 0.000 1.989 383 C HN 0.567 nan 8.230 nan 0.000 0.491 384 E N 0.647 120.990 120.200 0.238 0.000 2.409 384 E HA -0.005 4.348 4.350 0.006 0.000 0.198 384 E C 1.858 178.491 176.600 0.055 0.000 1.024 384 E CA 0.647 57.145 56.400 0.163 0.000 0.861 384 E CB -0.286 29.470 29.700 0.093 0.000 0.788 384 E HN 0.683 nan 8.360 nan 0.000 0.521 385 I N 0.132 120.704 120.570 0.004 0.000 2.286 385 I HA -0.253 3.921 4.170 0.006 0.000 0.245 385 I C 1.949 178.107 176.117 0.068 0.000 1.104 385 I CA 1.037 62.352 61.300 0.024 0.000 1.397 385 I CB -0.334 37.652 38.000 -0.024 0.000 1.072 385 I HN 0.155 nan 8.210 nan 0.000 0.417 386 H N 0.391 119.571 119.070 0.182 0.000 2.353 386 H HA -0.139 4.421 4.556 0.006 0.000 0.300 386 H C 2.554 177.958 175.328 0.125 0.000 1.090 386 H CA 1.817 57.988 56.048 0.205 0.000 1.327 386 H CB -0.225 29.578 29.762 0.068 0.000 1.383 386 H HN 0.360 nan 8.280 nan 0.000 0.508 387 S N 0.694 116.295 115.700 -0.165 0.000 2.335 387 S HA -0.158 4.316 4.470 0.006 0.000 0.217 387 S C 2.135 176.581 174.600 -0.255 0.000 1.032 387 S CA 1.195 59.061 58.200 -0.556 0.000 0.985 387 S CB -0.406 61.773 63.200 -1.703 0.000 0.896 387 S HN 0.278 nan 8.310 nan 0.000 0.445 388 M N 1.841 121.365 119.600 -0.127 0.000 2.213 388 M HA -0.030 4.453 4.480 0.006 0.000 0.263 388 M C 2.415 178.661 176.300 -0.090 0.000 1.062 388 M CA 1.329 56.600 55.300 -0.048 0.000 1.105 388 M CB -0.692 31.901 32.600 -0.012 0.000 1.385 388 M HN 0.344 nan 8.290 nan 0.000 0.417 389 S N 0.412 116.180 115.700 0.112 0.000 2.387 389 S HA -0.092 4.381 4.470 0.006 0.000 0.226 389 S C 1.759 176.453 174.600 0.157 0.000 1.026 389 S CA 1.085 59.419 58.200 0.224 0.000 0.972 389 S CB -0.218 63.226 63.200 0.407 0.000 0.814 389 S HN 0.386 nan 8.310 nan 0.000 0.477 390 M N 2.308 121.998 119.600 0.151 0.000 2.213 390 M HA -0.058 4.426 4.480 0.006 0.000 0.263 390 M C 1.592 178.017 176.300 0.209 0.000 1.062 390 M CA 1.504 56.918 55.300 0.191 0.000 1.105 390 M CB -0.593 32.139 32.600 0.221 0.000 1.385 390 M HN 0.199 nan 8.290 nan 0.000 0.417 391 E N -1.029 119.225 120.200 0.090 0.000 2.160 391 E HA -0.189 4.165 4.350 0.006 0.000 0.195 391 E C 1.554 178.279 176.600 0.208 0.000 0.991 391 E CA 1.249 57.705 56.400 0.094 0.000 0.810 391 E CB -0.236 29.467 29.700 0.005 0.000 0.742 391 E HN 0.510 nan 8.360 nan 0.000 0.466 392 F N -0.993 119.099 119.950 0.237 0.000 2.387 392 F HA 0.063 4.594 4.527 0.006 0.000 0.294 392 F C 1.707 177.558 175.800 0.084 0.000 1.093 392 F CA 0.177 58.198 58.000 0.035 0.000 1.420 392 F CB -0.440 38.502 39.000 -0.098 0.000 1.086 392 F HN -0.052 nan 8.300 nan 0.000 0.531 393 F N 0.701 120.844 119.950 0.321 0.000 2.451 393 F HA -0.126 4.405 4.527 0.007 0.000 0.299 393 F C 2.475 178.571 175.800 0.492 0.000 1.101 393 F CA 1.515 59.706 58.000 0.318 0.000 1.436 393 F CB -1.134 37.915 39.000 0.081 0.000 1.074 393 F HN -0.026 nan 8.300 nan 0.000 0.553 394 T N -5.265 109.647 114.554 0.597 0.000 3.107 394 T HA -0.101 4.252 4.350 0.006 0.000 0.249 394 T C 1.668 176.775 174.700 0.678 0.000 1.096 394 T CA -0.089 62.345 62.100 0.556 0.000 1.012 394 T CB -0.566 68.466 68.868 0.273 0.000 0.977 394 T HN 0.186 nan 8.240 nan 0.000 0.527 395 W N 2.861 124.401 121.300 0.400 0.000 2.305 395 W HA 0.054 4.717 4.660 0.006 0.000 0.308 395 W C -1.179 175.442 176.519 0.169 0.000 1.226 395 W CA 0.838 58.376 57.345 0.321 0.000 1.253 395 W CB -1.662 28.000 29.460 0.337 0.000 1.146 395 W HN 0.353 nan 8.180 nan 0.000 0.507 396 P HA -0.170 nan 4.420 nan 0.000 0.225 396 P C 1.071 178.034 177.300 -0.562 0.000 1.148 396 P CA 1.622 64.495 63.100 -0.378 0.000 0.779 396 P CB -0.232 30.879 31.700 -0.982 0.000 0.780 397 W N -2.566 118.759 121.300 0.041 0.000 3.123 397 W HA 0.250 4.914 4.660 0.007 0.000 0.383 397 W C 0.981 177.524 176.519 0.040 0.000 1.102 397 W CA -0.212 57.113 57.345 -0.033 0.000 1.865 397 W CB -0.154 29.238 29.460 -0.114 0.000 1.111 397 W HN -0.018 nan 8.180 nan 0.000 0.621 398 M N 0.960 120.718 119.600 0.265 0.000 2.460 398 M HA -0.145 4.339 4.480 0.006 0.000 0.263 398 M C 2.024 178.481 176.300 0.262 0.000 1.071 398 M CA 1.278 56.767 55.300 0.316 0.000 1.096 398 M CB -0.900 31.826 32.600 0.210 0.000 1.408 398 M HN 0.127 nan 8.290 nan 0.000 0.463 399 K N -0.082 120.383 120.400 0.109 0.000 2.283 399 K HA -0.072 4.251 4.320 0.006 0.000 0.202 399 K C 1.802 178.399 176.600 -0.004 0.000 1.048 399 K CA 0.957 57.281 56.287 0.062 0.000 0.948 399 K CB -0.480 32.015 32.500 -0.008 0.000 0.742 399 K HN 0.302 nan 8.250 nan 0.000 0.458 400 L N -0.019 121.124 121.223 -0.133 0.000 2.093 400 L HA -0.062 4.282 4.340 0.006 0.000 0.208 400 L C 1.896 178.483 176.870 -0.471 0.000 1.085 400 L CA 1.169 55.778 54.840 -0.386 0.000 0.755 400 L CB -0.296 41.353 42.059 -0.683 0.000 0.904 400 L HN 0.107 nan 8.230 nan 0.000 0.435 401 F N -1.907 117.957 119.950 -0.144 0.000 2.446 401 F HA 0.034 4.564 4.527 0.006 0.000 0.292 401 F C 1.662 177.195 175.800 -0.444 0.000 1.096 401 F CA 0.631 58.457 58.000 -0.290 0.000 1.438 401 F CB -0.122 38.477 39.000 -0.667 0.000 1.107 401 F HN -0.118 nan 8.300 nan 0.000 0.546 402 F N -0.680 119.369 119.950 0.165 0.000 2.706 402 F HA 0.245 4.776 4.527 0.006 0.000 0.308 402 F C 1.206 177.029 175.800 0.037 0.000 1.095 402 F CA -0.633 57.407 58.000 0.067 0.000 1.244 402 F CB -0.290 38.715 39.000 0.007 0.000 1.063 402 F HN -0.283 nan 8.300 nan 0.000 0.582 403 K N 0.465 120.966 120.400 0.169 0.000 1.673 403 K HA -0.339 3.984 4.320 0.006 0.000 0.127 403 K C 1.673 178.319 176.600 0.078 0.000 1.035 403 K CA 2.042 58.385 56.287 0.092 0.000 0.314 403 K CB -1.194 31.345 32.500 0.063 0.000 0.670 403 K HN 0.330 nan 8.250 nan 0.000 0.842 404 E N 1.947 122.175 120.200 0.047 0.000 2.338 404 E HA -0.174 4.180 4.350 0.006 0.000 0.197 404 E C 0.469 177.076 176.600 0.011 0.000 1.007 404 E CA 1.772 58.182 56.400 0.017 0.000 0.849 404 E CB -0.100 29.596 29.700 -0.006 0.000 0.774 404 E HN 0.386 nan 8.360 nan 0.000 0.506 405 D N 0.896 121.330 120.400 0.058 0.000 2.336 405 D HA 0.227 4.870 4.640 0.006 0.000 0.228 405 D C 1.341 177.657 176.300 0.026 0.000 1.120 405 D CA 0.579 54.591 54.000 0.019 0.000 0.839 405 D CB 0.531 41.368 40.800 0.062 0.000 0.932 405 D HN 0.285 nan 8.370 nan 0.000 0.509 406 A N 0.970 123.835 122.820 0.075 0.000 1.883 406 A HA -0.224 4.099 4.320 0.006 0.000 0.217 406 A C 2.075 179.666 177.584 0.010 0.000 1.186 406 A CA 1.213 53.296 52.037 0.077 0.000 0.624 406 A CB -0.291 18.753 19.000 0.074 0.000 0.822 406 A HN 0.173 nan 8.150 nan 0.000 0.444 407 E N -0.435 119.761 120.200 -0.008 0.000 2.085 407 E HA -0.208 4.146 4.350 0.006 0.000 0.194 407 E C 2.145 178.749 176.600 0.007 0.000 0.994 407 E CA 1.358 57.763 56.400 0.008 0.000 0.801 407 E CB -0.151 29.537 29.700 -0.020 0.000 0.743 407 E HN 0.564 nan 8.360 nan 0.000 0.453 408 K N 0.018 120.346 120.400 -0.120 0.000 2.032 408 K HA -0.219 4.105 4.320 0.006 0.000 0.209 408 K C 2.176 178.823 176.600 0.079 0.000 1.048 408 K CA 1.526 57.666 56.287 -0.246 0.000 0.927 408 K CB -0.320 31.878 32.500 -0.504 0.000 0.712 408 K HN 0.151 nan 8.250 nan 0.000 0.441 409 Y N 2.160 122.355 120.300 -0.174 0.000 2.128 409 Y HA -0.279 4.275 4.550 0.006 0.000 0.284 409 Y C 2.216 178.110 175.900 -0.011 0.000 1.154 409 Y CA 1.717 59.686 58.100 -0.217 0.000 1.149 409 Y CB -0.196 37.777 38.460 -0.812 0.000 0.976 409 Y HN 0.134 nan 8.280 nan 0.000 0.505 410 Q N -1.176 118.494 119.800 -0.217 0.000 2.096 410 Q HA -0.228 4.116 4.340 0.006 0.000 0.204 410 Q C 2.199 178.218 176.000 0.032 0.000 0.982 410 Q CA 1.951 57.432 55.803 -0.536 0.000 0.850 410 Q CB -0.551 27.671 28.738 -0.860 0.000 0.901 410 Q HN 0.584 nan 8.270 nan 0.000 0.422 411 F N 0.507 120.581 119.950 0.208 0.000 2.146 411 F HA -0.267 4.264 4.527 0.006 0.000 0.298 411 F C 2.247 178.212 175.800 0.274 0.000 1.096 411 F CA 1.466 59.703 58.000 0.396 0.000 1.275 411 F CB -0.419 38.800 39.000 0.365 0.000 1.008 411 F HN 0.114 nan 8.300 nan 0.000 0.480 412 Y N -0.036 120.388 120.300 0.208 0.000 2.145 412 Y HA -0.259 4.295 4.550 0.006 0.000 0.286 412 Y C 2.619 178.443 175.900 -0.127 0.000 1.145 412 Y CA 2.408 60.515 58.100 0.011 0.000 1.148 412 Y CB -1.369 37.135 38.460 0.074 0.000 0.981 412 Y HN 0.261 nan 8.280 nan 0.000 0.507 413 H N -0.221 118.380 119.070 -0.782 0.000 2.321 413 H HA -0.157 4.403 4.556 0.006 0.000 0.300 413 H C 2.028 177.182 175.328 -0.290 0.000 1.087 413 H CA 2.378 57.970 56.048 -0.761 0.000 1.319 413 H CB -0.529 28.908 29.762 -0.542 0.000 1.379 413 H HN 0.423 nan 8.280 nan 0.000 0.501 414 L N 0.176 121.350 121.223 -0.080 0.000 2.072 414 L HA -0.108 4.236 4.340 0.006 0.000 0.205 414 L C 2.620 179.349 176.870 -0.236 0.000 1.079 414 L CA 1.814 56.572 54.840 -0.137 0.000 0.752 414 L CB -0.748 41.183 42.059 -0.213 0.000 0.906 414 L HN 0.500 nan 8.230 nan 0.000 0.436 415 S N -1.749 113.735 115.700 -0.360 0.000 2.383 415 S HA -0.217 4.256 4.470 0.006 0.000 0.227 415 S C 1.828 176.293 174.600 -0.225 0.000 1.026 415 S CA 1.148 59.144 58.200 -0.339 0.000 0.981 415 S CB -0.780 62.102 63.200 -0.530 0.000 0.818 415 S HN 0.535 nan 8.310 nan 0.000 0.472 416 D N 2.278 122.483 120.400 -0.325 0.000 2.144 416 D HA 0.004 4.648 4.640 0.006 0.000 0.199 416 D C 2.048 178.280 176.300 -0.115 0.000 0.984 416 D CA 1.348 55.198 54.000 -0.250 0.000 0.834 416 D CB -0.532 39.965 40.800 -0.505 0.000 0.955 416 D HN 0.471 nan 8.370 nan 0.000 0.465 417 A N 0.182 122.906 122.820 -0.159 0.000 1.902 417 A HA -0.114 4.210 4.320 0.006 0.000 0.217 417 A C 2.326 180.050 177.584 0.233 0.000 1.181 417 A CA 1.246 53.279 52.037 -0.006 0.000 0.623 417 A CB -0.882 18.140 19.000 0.036 0.000 0.818 417 A HN 0.434 nan 8.150 nan 0.000 0.443 418 L N -0.659 120.694 121.223 0.217 0.000 2.044 418 L HA -0.055 4.288 4.340 0.006 0.000 0.205 418 L C 2.335 179.287 176.870 0.138 0.000 1.075 418 L CA 1.139 56.105 54.840 0.208 0.000 0.747 418 L CB -0.222 41.858 42.059 0.034 0.000 0.903 418 L HN 0.395 nan 8.230 nan 0.000 0.435 419 L N -0.874 120.401 121.223 0.085 0.000 2.187 419 L HA -0.252 4.092 4.340 0.006 0.000 0.213 419 L C 2.430 179.389 176.870 0.149 0.000 1.100 419 L CA 1.167 56.057 54.840 0.085 0.000 0.765 419 L CB -0.588 41.501 42.059 0.049 0.000 0.904 419 L HN 0.337 nan 8.230 nan 0.000 0.437 420 F N 0.580 120.571 119.950 0.068 0.000 2.234 420 F HA -0.161 4.370 4.527 0.006 0.000 0.299 420 F C 2.089 177.992 175.800 0.171 0.000 1.087 420 F CA 1.195 59.271 58.000 0.128 0.000 1.340 420 F CB -0.180 38.849 39.000 0.048 0.000 1.031 420 F HN -0.119 nan 8.300 nan 0.000 0.500 421 L N 0.560 121.729 121.223 -0.090 0.000 2.013 421 L HA -0.210 4.133 4.340 0.006 0.000 0.212 421 L C -0.361 176.370 176.870 -0.232 0.000 1.073 421 L CA 1.807 56.541 54.840 -0.177 0.000 0.753 421 L CB -2.253 39.838 42.059 0.053 0.000 0.890 421 L HN 0.140 nan 8.230 nan 0.000 0.432 422 P HA -0.204 nan 4.420 nan 0.000 0.217 422 P C 1.336 178.543 177.300 -0.154 0.000 1.150 422 P CA 1.214 64.266 63.100 -0.081 0.000 0.832 422 P CB -0.054 31.695 31.700 0.081 0.000 0.787 423 Y N 0.637 120.826 120.300 -0.185 0.000 2.200 423 Y HA -0.039 4.514 4.550 0.006 0.000 0.290 423 Y C 2.390 178.229 175.900 -0.102 0.000 1.137 423 Y CA 1.919 59.985 58.100 -0.057 0.000 1.163 423 Y CB -1.128 37.379 38.460 0.078 0.000 0.988 423 Y HN -0.144 nan 8.280 nan 0.000 0.518 424 G N 0.021 108.475 108.800 -0.575 0.000 2.440 424 G HA2 -0.274 3.689 3.960 0.006 0.000 0.218 424 G HA3 -0.274 3.689 3.960 0.006 0.000 0.218 424 G C 1.654 176.474 174.900 -0.132 0.000 1.154 424 G CA 2.017 46.860 45.100 -0.428 0.000 0.767 424 G HN 0.530 nan 8.290 nan 0.000 0.552 425 V N -1.254 118.509 119.914 -0.252 0.000 2.667 425 V HA 0.243 4.367 4.120 0.006 0.000 0.252 425 V C 2.862 178.752 176.094 -0.340 0.000 1.065 425 V CA 1.611 63.779 62.300 -0.220 0.000 1.083 425 V CB -0.756 30.863 31.823 -0.341 0.000 0.692 425 V HN 0.390 nan 8.190 nan 0.000 0.468 426 A N 0.622 123.145 122.820 -0.496 0.000 1.898 426 A HA -0.062 4.262 4.320 0.006 0.000 0.216 426 A C 2.372 180.023 177.584 0.113 0.000 1.181 426 A CA 2.105 53.970 52.037 -0.286 0.000 0.620 426 A CB -0.850 18.008 19.000 -0.238 0.000 0.819 426 A HN 0.437 nan 8.150 nan 0.000 0.442 427 V N 0.484 120.444 119.914 0.075 0.000 2.343 427 V HA -0.263 3.861 4.120 0.006 0.000 0.247 427 V C 2.310 178.558 176.094 0.256 0.000 1.051 427 V CA 2.521 64.908 62.300 0.144 0.000 1.036 427 V CB -0.773 30.867 31.823 -0.305 0.000 0.654 427 V HN 0.763 nan 8.190 nan 0.000 0.451 428 D N -0.088 120.474 120.400 0.271 0.000 2.097 428 D HA -0.237 4.407 4.640 0.006 0.000 0.197 428 D C 2.184 178.796 176.300 0.519 0.000 0.984 428 D CA 1.618 55.857 54.000 0.398 0.000 0.826 428 D CB -0.088 40.966 40.800 0.424 0.000 0.973 428 D HN 0.525 nan 8.370 nan 0.000 0.460 429 E N -1.295 119.147 120.200 0.404 0.000 2.118 429 E HA -0.209 4.144 4.350 0.006 0.000 0.195 429 E C 1.837 178.704 176.600 0.445 0.000 0.992 429 E CA 0.823 57.475 56.400 0.419 0.000 0.804 429 E CB -0.326 29.557 29.700 0.305 0.000 0.741 429 E HN 0.399 nan 8.360 nan 0.000 0.458 430 F N 1.619 121.715 119.950 0.243 0.000 2.134 430 F HA -0.185 4.346 4.527 0.006 0.000 0.299 430 F C 2.082 177.973 175.800 0.152 0.000 1.097 430 F CA 1.752 59.865 58.000 0.188 0.000 1.264 430 F CB -0.282 38.846 39.000 0.213 0.000 1.001 430 F HN 0.034 nan 8.300 nan 0.000 0.479 431 Q N -0.931 118.832 119.800 -0.062 0.000 2.170 431 Q HA -0.206 4.137 4.340 0.006 0.000 0.203 431 Q C 2.146 178.084 176.000 -0.103 0.000 0.976 431 Q CA 1.458 57.059 55.803 -0.338 0.000 0.858 431 Q CB -0.479 28.004 28.738 -0.426 0.000 0.907 431 Q HN 0.592 nan 8.270 nan 0.000 0.433 432 H N -0.649 118.598 119.070 0.295 0.000 2.389 432 H HA -0.127 4.432 4.556 0.006 0.000 0.299 432 H C 1.891 177.346 175.328 0.212 0.000 1.081 432 H CA 1.257 57.571 56.048 0.443 0.000 1.345 432 H CB -0.211 29.805 29.762 0.423 0.000 1.393 432 H HN 0.262 nan 8.280 nan 0.000 0.520 433 F N 1.495 121.503 119.950 0.097 0.000 2.102 433 F HA -0.188 4.343 4.527 0.006 0.000 0.298 433 F C 2.333 178.024 175.800 -0.183 0.000 1.105 433 F CA 0.882 58.867 58.000 -0.024 0.000 1.239 433 F CB -0.655 38.319 39.000 -0.044 0.000 0.991 433 F HN -0.184 nan 8.300 nan 0.000 0.474 434 V N -0.149 119.505 119.914 -0.434 0.000 2.282 434 V HA -0.352 3.771 4.120 0.006 0.000 0.249 434 V C 2.121 177.788 176.094 -0.711 0.000 1.057 434 V CA 2.331 64.193 62.300 -0.730 0.000 1.032 434 V CB -1.051 30.147 31.823 -1.043 0.000 0.645 434 V HN 0.433 nan 8.190 nan 0.000 0.447 435 Y N -0.034 120.155 120.300 -0.185 0.000 2.519 435 Y HA 0.013 4.567 4.550 0.006 0.000 0.287 435 Y C 2.401 178.284 175.900 -0.028 0.000 1.128 435 Y CA 0.654 58.731 58.100 -0.038 0.000 1.282 435 Y CB -0.240 38.354 38.460 0.223 0.000 1.027 435 Y HN 0.347 nan 8.280 nan 0.000 0.551 436 E N -0.313 119.898 120.200 0.018 0.000 2.385 436 E HA 0.015 4.368 4.350 0.006 0.000 0.194 436 E C -0.013 176.494 176.600 -0.155 0.000 1.013 436 E CA 0.274 56.665 56.400 -0.014 0.000 0.866 436 E CB 0.142 29.858 29.700 0.027 0.000 0.832 436 E HN 0.358 nan 8.360 nan 0.000 0.500 437 N N 1.150 119.639 118.700 -0.352 0.000 2.765 437 N HA 0.088 4.832 4.740 0.006 0.000 0.277 437 N C -2.206 173.100 175.510 -0.340 0.000 1.750 437 N CA -0.786 52.022 53.050 -0.403 0.000 0.827 437 N CB 1.267 39.301 38.487 -0.756 0.000 1.200 437 N HN 0.084 nan 8.380 nan 0.000 0.494 438 P HA -0.108 nan 4.420 nan 0.000 0.225 438 P C 0.395 177.622 177.300 -0.122 0.000 1.148 438 P CA 1.063 64.067 63.100 -0.161 0.000 0.779 438 P CB 0.306 31.963 31.700 -0.072 0.000 0.780 439 N N -0.285 118.356 118.700 -0.098 0.000 2.398 439 N HA 0.140 4.883 4.740 0.006 0.000 0.188 439 N C 0.591 176.082 175.510 -0.031 0.000 1.122 439 N CA -0.412 52.607 53.050 -0.051 0.000 0.866 439 N CB -0.032 38.436 38.487 -0.031 0.000 0.970 439 N HN 0.118 nan 8.380 nan 0.000 0.462 440 A N 1.480 124.266 122.820 -0.057 0.000 2.477 440 A HA 0.170 4.494 4.320 0.006 0.000 0.246 440 A C 0.884 178.505 177.584 0.061 0.000 1.078 440 A CA -0.260 51.792 52.037 0.026 0.000 0.770 440 A CB 0.034 19.064 19.000 0.051 0.000 1.011 440 A HN 0.270 nan 8.150 nan 0.000 0.494 441 T N 0.794 115.409 114.554 0.102 0.000 2.828 441 T HA 0.386 4.739 4.350 0.006 0.000 0.290 441 T C -1.856 172.946 174.700 0.170 0.000 1.019 441 T CA -1.290 60.878 62.100 0.114 0.000 1.031 441 T CB 0.624 69.556 68.868 0.106 0.000 1.001 441 T HN 0.321 nan 8.240 nan 0.000 0.531 442 P HA -0.095 nan 4.420 nan 0.000 0.216 442 P C 1.596 179.064 177.300 0.280 0.000 1.150 442 P CA 1.644 64.908 63.100 0.274 0.000 0.843 442 P CB -0.275 31.578 31.700 0.255 0.000 0.787 443 A N -0.156 122.789 122.820 0.208 0.000 1.898 443 A HA -0.210 4.114 4.320 0.006 0.000 0.216 443 A C 2.087 179.783 177.584 0.187 0.000 1.181 443 A CA 1.524 53.671 52.037 0.183 0.000 0.620 443 A CB -1.107 17.974 19.000 0.135 0.000 0.819 443 A HN 0.191 nan 8.150 nan 0.000 0.442 444 E N -0.436 119.876 120.200 0.187 0.000 2.204 444 E HA -0.154 4.200 4.350 0.006 0.000 0.194 444 E C 2.223 178.970 176.600 0.244 0.000 0.989 444 E CA 0.825 57.342 56.400 0.194 0.000 0.824 444 E CB -0.139 29.686 29.700 0.207 0.000 0.756 444 E HN 0.534 nan 8.360 nan 0.000 0.477 445 R N 0.883 121.570 120.500 0.311 0.000 2.090 445 R HA -0.041 4.303 4.340 0.006 0.000 0.228 445 R C 2.176 178.700 176.300 0.373 0.000 1.110 445 R CA 0.931 57.262 56.100 0.385 0.000 0.973 445 R CB -0.023 30.505 30.300 0.380 0.000 0.869 445 R HN 0.037 nan 8.270 nan 0.000 0.440 446 K N 0.651 121.281 120.400 0.385 0.000 2.057 446 K HA -0.196 4.128 4.320 0.006 0.000 0.206 446 K C 2.192 178.933 176.600 0.234 0.000 1.050 446 K CA 1.211 57.739 56.287 0.403 0.000 0.935 446 K CB -0.054 32.630 32.500 0.305 0.000 0.715 446 K HN 0.192 nan 8.250 nan 0.000 0.439 447 Q N 0.812 120.698 119.800 0.143 0.000 2.124 447 Q HA -0.171 4.173 4.340 0.006 0.000 0.202 447 Q C 1.984 177.965 176.000 -0.031 0.000 0.977 447 Q CA 1.542 57.376 55.803 0.052 0.000 0.850 447 Q CB -0.089 28.675 28.738 0.045 0.000 0.901 447 Q HN 0.315 nan 8.270 nan 0.000 0.429 448 A N 1.138 123.904 122.820 -0.090 0.000 1.877 448 A HA -0.203 4.121 4.320 0.006 0.000 0.216 448 A C 1.864 179.369 177.584 -0.133 0.000 1.186 448 A CA 1.235 53.072 52.037 -0.335 0.000 0.620 448 A CB -1.491 16.932 19.000 -0.961 0.000 0.822 448 A HN 0.837 nan 8.150 nan 0.000 0.443 449 W N 0.831 122.021 121.300 -0.184 0.000 2.355 449 W HA -0.236 4.428 4.660 0.006 0.000 0.309 449 W C 2.169 178.610 176.519 -0.129 0.000 1.206 449 W CA 2.160 59.304 57.345 -0.335 0.000 1.284 449 W CB -0.286 28.780 29.460 -0.657 0.000 1.145 449 W HN 0.332 nan 8.180 nan 0.000 0.502 450 R N 1.248 121.627 120.500 -0.202 0.000 2.105 450 R HA -0.149 4.195 4.340 0.006 0.000 0.239 450 R C 2.465 178.594 176.300 -0.285 0.000 1.135 450 R CA 2.423 58.377 56.100 -0.243 0.000 0.967 450 R CB -1.081 29.192 30.300 -0.045 0.000 0.861 450 R HN 0.165 nan 8.270 nan 0.000 0.442 451 A N 0.139 122.821 122.820 -0.230 0.000 1.898 451 A HA -0.082 4.242 4.320 0.006 0.000 0.216 451 A C 2.242 179.682 177.584 -0.240 0.000 1.181 451 A CA 1.542 53.460 52.037 -0.198 0.000 0.620 451 A CB -0.510 18.395 19.000 -0.159 0.000 0.819 451 A HN 0.350 nan 8.150 nan 0.000 0.442 452 I N -0.697 119.698 120.570 -0.291 0.000 2.315 452 I HA -0.229 3.945 4.170 0.006 0.000 0.248 452 I C 2.523 178.448 176.117 -0.320 0.000 1.117 452 I CA 1.643 62.803 61.300 -0.233 0.000 1.404 452 I CB -0.279 37.620 38.000 -0.168 0.000 1.071 452 I HN 0.530 nan 8.210 nan 0.000 0.419 453 E N 1.332 121.145 120.200 -0.644 0.000 2.077 453 E HA -0.228 4.126 4.350 0.006 0.000 0.193 453 E C 2.338 178.779 176.600 -0.265 0.000 0.989 453 E CA 1.147 57.207 56.400 -0.567 0.000 0.800 453 E CB 0.083 29.343 29.700 -0.732 0.000 0.746 453 E HN 0.364 nan 8.360 nan 0.000 0.452 454 R N 0.297 120.650 120.500 -0.245 0.000 2.148 454 R HA -0.109 4.235 4.340 0.006 0.000 0.227 454 R C 2.448 178.638 176.300 -0.183 0.000 1.103 454 R CA 1.312 57.304 56.100 -0.180 0.000 0.983 454 R CB -0.141 30.066 30.300 -0.155 0.000 0.874 454 R HN 0.090 nan 8.270 nan 0.000 0.451 455 K N 0.063 120.325 120.400 -0.229 0.000 2.031 455 K HA -0.145 4.179 4.320 0.006 0.000 0.205 455 K C 1.216 177.573 176.600 -0.404 0.000 1.049 455 K CA 1.395 57.477 56.287 -0.342 0.000 0.939 455 K CB 0.029 32.255 32.500 -0.458 0.000 0.717 455 K HN 0.126 nan 8.250 nan 0.000 0.438 456 Y N -0.398 119.822 120.300 -0.133 0.000 2.503 456 Y HA 0.203 4.757 4.550 0.006 0.000 0.278 456 Y C 0.578 176.429 175.900 -0.081 0.000 1.111 456 Y CA 0.382 58.423 58.100 -0.098 0.000 1.270 456 Y CB 0.547 38.954 38.460 -0.088 0.000 1.063 456 Y HN -0.056 nan 8.280 nan 0.000 0.548 457 M N 1.144 120.756 119.600 0.020 0.000 2.720 457 M HA 0.233 4.717 4.480 0.006 0.000 0.250 457 M C -2.096 174.148 176.300 -0.092 0.000 1.280 457 M CA -1.180 54.104 55.300 -0.025 0.000 0.579 457 M CB 1.413 34.005 32.600 -0.014 0.000 1.469 457 M HN -0.200 nan 8.290 nan 0.000 0.416 458 P HA -0.128 nan 4.420 nan 0.000 0.226 458 P C 0.814 178.050 177.300 -0.106 0.000 1.146 458 P CA 1.386 64.421 63.100 -0.108 0.000 0.773 458 P CB -0.140 31.500 31.700 -0.101 0.000 0.772 459 T N -4.951 109.539 114.554 -0.106 0.000 3.129 459 T HA 0.203 4.556 4.350 0.006 0.000 0.267 459 T C 0.574 175.184 174.700 -0.150 0.000 1.018 459 T CA -0.540 61.494 62.100 -0.109 0.000 0.903 459 T CB -0.108 68.711 68.868 -0.082 0.000 1.067 459 T HN -0.026 nan 8.240 nan 0.000 0.549 460 K N 1.669 121.947 120.400 -0.203 0.000 2.382 460 K HA 0.152 4.476 4.320 0.006 0.000 0.275 460 K C -1.002 175.386 176.600 -0.353 0.000 1.009 460 K CA -0.159 55.936 56.287 -0.320 0.000 0.970 460 K CB 0.368 32.596 32.500 -0.453 0.000 0.934 460 K HN 0.103 nan 8.250 nan 0.000 0.479 461 D N 3.632 123.810 120.400 -0.369 0.000 2.542 461 D HA 0.121 4.765 4.640 0.006 0.000 0.252 461 D C -0.701 175.472 176.300 -0.211 0.000 1.222 461 D CA -0.400 53.450 54.000 -0.250 0.000 0.895 461 D CB 0.585 41.299 40.800 -0.143 0.000 1.207 461 D HN 0.459 nan 8.370 nan 0.000 0.558 462 Y N 1.561 121.813 120.300 -0.079 0.000 2.471 462 Y HA 0.086 4.640 4.550 0.006 0.000 0.286 462 Y C 0.988 176.905 175.900 0.028 0.000 1.188 462 Y CA -0.286 57.712 58.100 -0.171 0.000 1.286 462 Y CB -0.215 38.031 38.460 -0.356 0.000 1.072 462 Y HN 0.451 nan 8.280 nan 0.000 0.517 463 D N 0.504 121.024 120.400 0.201 0.000 2.713 463 D HA -0.225 4.418 4.640 0.006 0.000 0.231 463 D C 1.388 177.808 176.300 0.200 0.000 1.173 463 D CA 1.475 55.596 54.000 0.202 0.000 0.628 463 D CB -1.034 39.931 40.800 0.276 0.000 1.033 463 D HN 0.668 nan 8.370 nan 0.000 0.419 464 G N -0.161 108.721 108.800 0.137 0.000 2.176 464 G HA2 -0.371 3.592 3.960 0.006 0.000 0.253 464 G HA3 -0.371 3.592 3.960 0.006 0.000 0.253 464 G C 0.260 175.214 174.900 0.090 0.000 0.979 464 G CA 0.109 45.271 45.100 0.104 0.000 0.641 464 G HN 0.667 nan 8.290 nan 0.000 0.530 465 N N 1.223 119.970 118.700 0.078 0.000 2.406 465 N HA 0.146 4.889 4.740 0.006 0.000 0.274 465 N C 1.203 176.682 175.510 -0.052 0.000 1.249 465 N CA 0.811 53.872 53.050 0.019 0.000 0.951 465 N CB 0.462 38.878 38.487 -0.120 0.000 1.241 465 N HN 0.362 nan 8.380 nan 0.000 0.485 466 D N 3.186 123.596 120.400 0.017 0.000 2.127 466 D HA -0.296 4.348 4.640 0.006 0.000 0.190 466 D C 1.497 177.788 176.300 -0.014 0.000 1.000 466 D CA 1.701 55.709 54.000 0.013 0.000 0.839 466 D CB -0.200 40.632 40.800 0.055 0.000 0.955 466 D HN 0.681 nan 8.370 nan 0.000 0.446 467 Y N 0.556 120.794 120.300 -0.102 0.000 2.151 467 Y HA -0.181 4.373 4.550 0.006 0.000 0.284 467 Y C 1.969 177.709 175.900 -0.266 0.000 1.166 467 Y CA 1.605 59.629 58.100 -0.127 0.000 1.163 467 Y CB -0.349 38.069 38.460 -0.070 0.000 0.974 467 Y HN 0.099 nan 8.280 nan 0.000 0.511 468 L N -0.462 120.440 121.223 -0.534 0.000 2.131 468 L HA -0.099 4.245 4.340 0.006 0.000 0.206 468 L C 2.387 178.753 176.870 -0.842 0.000 1.087 468 L CA 1.440 55.659 54.840 -1.034 0.000 0.767 468 L CB -0.521 40.540 42.059 -1.663 0.000 0.917 468 L HN 0.117 nan 8.230 nan 0.000 0.441 469 E N 0.854 120.778 120.200 -0.460 0.000 2.204 469 E HA -0.174 4.180 4.350 0.006 0.000 0.194 469 E C 2.128 178.660 176.600 -0.114 0.000 0.989 469 E CA 1.201 57.503 56.400 -0.164 0.000 0.824 469 E CB 0.043 29.712 29.700 -0.052 0.000 0.756 469 E HN 0.219 nan 8.360 nan 0.000 0.477 470 R N -1.245 119.165 120.500 -0.149 0.000 2.307 470 R HA 0.121 4.465 4.340 0.006 0.000 0.199 470 R C 0.731 177.000 176.300 -0.051 0.000 1.000 470 R CA 0.668 56.723 56.100 -0.075 0.000 1.023 470 R CB 0.209 30.478 30.300 -0.052 0.000 0.908 470 R HN 0.260 nan 8.270 nan 0.000 0.473 471 G N -0.314 108.422 108.800 -0.108 0.000 2.173 471 G HA2 -0.174 3.790 3.960 0.006 0.000 0.174 471 G HA3 -0.174 3.790 3.960 0.006 0.000 0.174 471 G C 0.488 175.361 174.900 -0.044 0.000 1.025 471 G CA -0.158 45.018 45.100 0.127 0.000 0.706 471 G HN 0.453 nan 8.290 nan 0.000 0.499 472 G N -0.407 108.018 108.800 -0.625 0.000 3.042 472 G HA2 0.305 4.268 3.960 0.006 0.000 0.212 472 G HA3 0.305 4.268 3.960 0.006 0.000 0.212 472 G C 1.202 175.479 174.900 -1.038 0.000 1.166 472 G CA 0.879 45.284 45.100 -1.159 0.000 0.767 472 G HN 0.517 nan 8.290 nan 0.000 0.546 473 F N 1.980 121.443 119.950 -0.811 0.000 2.192 473 F HA -0.127 4.404 4.527 0.006 0.000 0.301 473 F C 2.386 177.806 175.800 -0.634 0.000 1.079 473 F CA 1.420 59.078 58.000 -0.571 0.000 1.303 473 F CB -0.047 38.875 39.000 -0.131 0.000 1.024 473 F HN 0.507 nan 8.300 nan 0.000 0.494 474 W N 0.404 121.051 121.300 -1.090 0.000 2.465 474 W HA -0.103 4.561 4.660 0.006 0.000 0.268 474 W C 1.420 177.526 176.519 -0.689 0.000 1.242 474 W CA 0.728 57.358 57.345 -1.191 0.000 1.248 474 W CB -1.506 26.890 29.460 -1.772 0.000 1.118 474 W HN 0.200 nan 8.180 nan 0.000 0.587 475 Q N 1.516 120.544 119.800 -1.286 0.000 2.291 475 Q HA -0.169 4.175 4.340 0.006 0.000 0.206 475 Q C 2.166 177.802 176.000 -0.607 0.000 0.976 475 Q CA 2.030 57.279 55.803 -0.924 0.000 0.875 475 Q CB -0.332 27.817 28.738 -0.982 0.000 0.927 475 Q HN 0.536 nan 8.270 nan 0.000 0.450 476 R N 0.008 120.019 120.500 -0.814 0.000 2.310 476 R HA 0.042 4.386 4.340 0.006 0.000 0.202 476 R C 0.542 176.718 176.300 -0.206 0.000 0.933 476 R CA 0.107 55.784 56.100 -0.705 0.000 1.054 476 R CB 0.126 29.794 30.300 -1.053 0.000 0.985 476 R HN -0.098 nan 8.270 nan 0.000 0.489 477 Q N 2.016 121.718 119.800 -0.163 0.000 2.423 477 Q HA 0.092 4.435 4.340 0.006 0.000 0.235 477 Q C 0.763 176.879 176.000 0.193 0.000 1.100 477 Q CA -0.120 55.688 55.803 0.008 0.000 0.908 477 Q CB 1.243 29.897 28.738 -0.139 0.000 1.312 477 Q HN 0.377 nan 8.270 nan 0.000 0.497 478 S N 3.267 119.152 115.700 0.309 0.000 2.380 478 S HA -0.302 4.172 4.470 0.006 0.000 0.229 478 S C 1.133 175.864 174.600 0.218 0.000 1.043 478 S CA 1.880 60.287 58.200 0.344 0.000 1.038 478 S CB -0.554 62.827 63.200 0.302 0.000 0.872 478 S HN 0.846 nan 8.310 nan 0.000 0.456 479 H N 1.891 121.077 119.070 0.194 0.000 2.353 479 H HA 0.043 4.603 4.556 0.006 0.000 0.298 479 H C 2.038 177.467 175.328 0.167 0.000 1.103 479 H CA 1.697 57.865 56.048 0.200 0.000 1.293 479 H CB -0.717 29.183 29.762 0.230 0.000 1.372 479 H HN 0.416 nan 8.280 nan 0.000 0.501 480 I N -0.434 120.270 120.570 0.225 0.000 2.264 480 I HA -0.325 3.849 4.170 0.006 0.000 0.248 480 I C 1.519 177.719 176.117 0.139 0.000 1.111 480 I CA 1.433 62.810 61.300 0.128 0.000 1.382 480 I CB -0.249 37.773 38.000 0.037 0.000 1.060 480 I HN 0.238 nan 8.210 nan 0.000 0.418 481 Y N 0.568 120.843 120.300 -0.043 0.000 2.262 481 Y HA -0.148 4.406 4.550 0.006 0.000 0.295 481 Y C 3.061 178.986 175.900 0.042 0.000 1.121 481 Y CA 1.625 59.684 58.100 -0.069 0.000 1.144 481 Y CB -0.866 37.181 38.460 -0.689 0.000 1.043 481 Y HN 0.207 nan 8.280 nan 0.000 0.528 482 T N -3.626 111.066 114.554 0.230 0.000 2.896 482 T HA 0.005 4.359 4.350 0.006 0.000 0.263 482 T C 0.595 175.427 174.700 0.220 0.000 1.050 482 T CA 1.293 63.527 62.100 0.224 0.000 1.140 482 T CB -0.474 68.525 68.868 0.217 0.000 0.877 482 T HN 0.094 nan 8.240 nan 0.000 0.457 483 T N 2.054 116.768 114.554 0.268 0.000 3.135 483 T HA 0.708 5.061 4.350 0.006 0.000 0.357 483 T C -0.219 174.679 174.700 0.330 0.000 1.112 483 T CA -0.641 61.646 62.100 0.312 0.000 1.290 483 T CB 0.842 69.975 68.868 0.442 0.000 1.018 483 T HN 0.589 nan 8.240 nan 0.000 0.527 484 A N 1.919 124.891 122.820 0.255 0.000 2.565 484 A HA 0.501 4.824 4.320 0.006 0.000 0.237 484 A C 0.739 178.488 177.584 0.274 0.000 1.053 484 A CA 0.439 52.586 52.037 0.183 0.000 0.755 484 A CB -0.805 18.277 19.000 0.137 0.000 0.980 484 A HN 0.929 nan 8.150 nan 0.000 0.506 485 F N -1.412 118.677 119.950 0.232 0.000 2.748 485 F HA -0.223 4.307 4.527 0.006 0.000 0.370 485 F C 0.367 176.306 175.800 0.231 0.000 0.620 485 F CA 1.561 59.643 58.000 0.136 0.000 1.233 485 F CB -2.205 36.740 39.000 -0.092 0.000 1.708 485 F HN 0.780 nan 8.300 nan 0.000 0.298 486 Y N 1.177 121.657 120.300 0.299 0.000 2.627 486 Y HA 0.457 5.011 4.550 0.006 0.000 0.347 486 Y C 0.011 176.181 175.900 0.450 0.000 1.099 486 Y CA -0.854 57.415 58.100 0.282 0.000 1.408 486 Y CB -0.258 38.370 38.460 0.280 0.000 1.247 486 Y HN 0.263 nan 8.280 nan 0.000 0.506 487 Y N 3.380 123.850 120.300 0.283 0.000 2.579 487 Y HA -0.026 4.527 4.550 0.006 0.000 0.291 487 Y C 1.373 177.449 175.900 0.295 0.000 1.029 487 Y CA -0.011 58.233 58.100 0.241 0.000 0.989 487 Y CB -0.637 37.922 38.460 0.165 0.000 1.392 487 Y HN 0.356 nan 8.280 nan 0.000 0.557 488 I N 1.904 122.655 120.570 0.303 0.000 2.423 488 I HA -0.226 3.948 4.170 0.006 0.000 0.254 488 I C 1.227 177.365 176.117 0.035 0.000 1.151 488 I CA 2.172 63.588 61.300 0.194 0.000 1.421 488 I CB -0.409 37.730 38.000 0.230 0.000 1.079 488 I HN 0.288 nan 8.210 nan 0.000 0.431 489 D N -0.563 119.846 120.400 0.015 0.000 2.158 489 D HA -0.263 4.381 4.640 0.006 0.000 0.197 489 D C 1.836 178.048 176.300 -0.147 0.000 0.995 489 D CA 1.783 55.712 54.000 -0.118 0.000 0.846 489 D CB -0.412 40.359 40.800 -0.047 0.000 0.941 489 D HN 0.430 nan 8.370 nan 0.000 0.456 490 Y N 0.696 121.003 120.300 0.011 0.000 2.200 490 Y HA -0.159 4.395 4.550 0.006 0.000 0.290 490 Y C 2.872 178.846 175.900 0.122 0.000 1.137 490 Y CA 1.405 59.517 58.100 0.020 0.000 1.163 490 Y CB -1.143 37.250 38.460 -0.111 0.000 0.988 490 Y HN 0.104 nan 8.280 nan 0.000 0.518 491 T N -1.857 112.880 114.554 0.304 0.000 2.821 491 T HA -0.142 4.212 4.350 0.006 0.000 0.267 491 T C 1.899 176.665 174.700 0.111 0.000 1.046 491 T CA 1.227 63.491 62.100 0.274 0.000 1.139 491 T CB -0.781 68.274 68.868 0.311 0.000 0.871 491 T HN 0.298 nan 8.240 nan 0.000 0.454 492 L N 1.009 122.113 121.223 -0.198 0.000 2.056 492 L HA 0.099 4.443 4.340 0.006 0.000 0.207 492 L C 3.359 180.141 176.870 -0.147 0.000 1.078 492 L CA 1.248 55.820 54.840 -0.447 0.000 0.749 492 L CB -0.763 40.873 42.059 -0.706 0.000 0.901 492 L HN 0.386 nan 8.230 nan 0.000 0.433 493 A N -0.589 122.190 122.820 -0.068 0.000 1.969 493 A HA -0.238 4.086 4.320 0.006 0.000 0.218 493 A C 2.202 179.795 177.584 0.015 0.000 1.169 493 A CA 1.475 53.522 52.037 0.018 0.000 0.635 493 A CB -0.412 18.609 19.000 0.035 0.000 0.810 493 A HN 0.371 nan 8.150 nan 0.000 0.445 494 Q N 0.005 119.799 119.800 -0.010 0.000 2.084 494 Q HA -0.131 4.213 4.340 0.006 0.000 0.202 494 Q C 1.723 177.566 176.000 -0.262 0.000 0.978 494 Q CA 1.642 57.333 55.803 -0.187 0.000 0.844 494 Q CB -0.312 28.344 28.738 -0.137 0.000 0.898 494 Q HN 0.549 nan 8.270 nan 0.000 0.426 495 I N -0.315 120.252 120.570 -0.005 0.000 2.286 495 I HA -0.287 3.886 4.170 0.006 0.000 0.248 495 I C 2.180 178.361 176.117 0.106 0.000 1.115 495 I CA 0.810 62.194 61.300 0.139 0.000 1.392 495 I CB -1.401 36.709 38.000 0.184 0.000 1.065 495 I HN 0.327 nan 8.210 nan 0.000 0.418 496 C N 0.690 120.024 119.300 0.056 0.000 2.466 496 C HA 0.007 4.470 4.460 0.006 0.000 0.278 496 C C 3.132 178.193 174.990 0.118 0.000 1.288 496 C CA 0.712 59.758 59.018 0.046 0.000 1.722 496 C CB -1.140 26.639 27.740 0.065 0.000 2.017 496 C HN 0.575 nan 8.230 nan 0.000 0.488 497 A N 0.099 123.018 122.820 0.166 0.000 1.933 497 A HA -0.098 4.226 4.320 0.006 0.000 0.218 497 A C 1.783 179.602 177.584 0.392 0.000 1.175 497 A CA 1.406 53.645 52.037 0.336 0.000 0.628 497 A CB -0.704 18.433 19.000 0.229 0.000 0.814 497 A HN 0.472 nan 8.150 nan 0.000 0.444 498 F N 0.411 120.469 119.950 0.179 0.000 2.216 498 F HA -0.152 4.379 4.527 0.006 0.000 0.300 498 F C 2.621 178.417 175.800 -0.007 0.000 1.085 498 F CA 1.300 59.262 58.000 -0.063 0.000 1.326 498 F CB -0.807 38.141 39.000 -0.088 0.000 1.027 498 F HN 0.361 nan 8.300 nan 0.000 0.497 499 Q N -1.387 118.525 119.800 0.187 0.000 2.119 499 Q HA -0.168 4.176 4.340 0.006 0.000 0.201 499 Q C 2.167 178.171 176.000 0.006 0.000 0.972 499 Q CA 1.297 57.121 55.803 0.034 0.000 0.847 499 Q CB -0.374 28.311 28.738 -0.087 0.000 0.903 499 Q HN 0.279 nan 8.270 nan 0.000 0.433 500 F N -0.800 119.178 119.950 0.047 0.000 2.234 500 F HA -0.162 4.369 4.527 0.006 0.000 0.299 500 F C 1.932 177.567 175.800 -0.275 0.000 1.087 500 F CA 0.566 58.523 58.000 -0.072 0.000 1.340 500 F CB -0.560 38.426 39.000 -0.024 0.000 1.031 500 F HN 0.226 nan 8.300 nan 0.000 0.500 501 W N 1.511 122.671 121.300 -0.233 0.000 2.333 501 W HA -0.240 4.423 4.660 0.006 0.000 0.316 501 W C 2.602 178.870 176.519 -0.420 0.000 1.215 501 W CA 2.543 59.551 57.345 -0.562 0.000 1.278 501 W CB -0.581 28.230 29.460 -1.081 0.000 1.154 501 W HN -0.067 nan 8.180 nan 0.000 0.486 502 K N 0.249 120.514 120.400 -0.226 0.000 2.032 502 K HA -0.239 4.085 4.320 0.006 0.000 0.209 502 K C 2.220 178.640 176.600 -0.301 0.000 1.048 502 K CA 2.080 58.149 56.287 -0.362 0.000 0.927 502 K CB -0.339 32.120 32.500 -0.069 0.000 0.712 502 K HN 0.119 nan 8.250 nan 0.000 0.441 503 R N 0.297 120.711 120.500 -0.143 0.000 2.096 503 R HA -0.081 4.263 4.340 0.006 0.000 0.235 503 R C 2.506 178.775 176.300 -0.052 0.000 1.127 503 R CA 1.601 57.669 56.100 -0.053 0.000 0.968 503 R CB -0.251 30.078 30.300 0.049 0.000 0.861 503 R HN 0.368 nan 8.270 nan 0.000 0.440 504 S N 0.472 116.088 115.700 -0.141 0.000 2.447 504 S HA -0.097 4.377 4.470 0.006 0.000 0.233 504 S C 1.767 176.349 174.600 -0.029 0.000 1.006 504 S CA 0.735 58.877 58.200 -0.098 0.000 0.957 504 S CB -0.041 62.956 63.200 -0.339 0.000 0.773 504 S HN 0.279 nan 8.310 nan 0.000 0.507 505 R N 0.569 120.918 120.500 -0.252 0.000 2.254 505 R HA 0.254 4.598 4.340 0.006 0.000 0.195 505 R C 2.031 178.255 176.300 -0.126 0.000 0.957 505 R CA 0.803 56.753 56.100 -0.250 0.000 1.024 505 R CB 0.049 30.012 30.300 -0.562 0.000 0.952 505 R HN 0.594 nan 8.270 nan 0.000 0.484 506 E N 0.135 120.280 120.200 -0.093 0.000 2.099 506 E HA 0.030 4.383 4.350 0.006 0.000 0.191 506 E C 0.287 176.902 176.600 0.026 0.000 0.962 506 E CA 0.412 56.791 56.400 -0.035 0.000 0.826 506 E CB 0.341 30.020 29.700 -0.036 0.000 0.788 506 E HN 0.000 nan 8.360 nan 0.000 0.461 507 N N -0.430 118.307 118.700 0.062 0.000 2.732 507 N HA -0.006 4.738 4.740 0.006 0.000 0.247 507 N C -0.633 174.994 175.510 0.195 0.000 1.305 507 N CA -0.120 53.003 53.050 0.121 0.000 0.762 507 N CB 0.270 38.818 38.487 0.102 0.000 1.361 507 N HN 0.026 nan 8.380 nan 0.000 0.545 508 Y N 3.072 123.448 120.300 0.126 0.000 2.081 508 Y HA -0.267 4.286 4.550 0.006 0.000 0.280 508 Y C 2.357 178.444 175.900 0.312 0.000 1.163 508 Y CA 2.448 60.682 58.100 0.225 0.000 1.135 508 Y CB 0.261 38.825 38.460 0.173 0.000 0.970 508 Y HN 0.515 nan 8.280 nan 0.000 0.498 509 K N 0.267 120.918 120.400 0.418 0.000 2.044 509 K HA -0.315 4.009 4.320 0.006 0.000 0.210 509 K C 2.225 178.991 176.600 0.276 0.000 1.049 509 K CA 2.113 58.612 56.287 0.354 0.000 0.927 509 K CB -0.366 32.295 32.500 0.269 0.000 0.713 509 K HN 0.565 nan 8.250 nan 0.000 0.443 510 E N -0.316 120.014 120.200 0.216 0.000 2.072 510 E HA -0.178 4.175 4.350 0.006 0.000 0.191 510 E C 1.789 178.517 176.600 0.214 0.000 0.985 510 E CA 0.990 57.498 56.400 0.180 0.000 0.801 510 E CB -0.147 29.639 29.700 0.142 0.000 0.750 510 E HN 0.433 nan 8.360 nan 0.000 0.452 511 A N 1.794 124.767 122.820 0.256 0.000 1.902 511 A HA -0.193 4.130 4.320 0.006 0.000 0.217 511 A C 2.074 179.889 177.584 0.385 0.000 1.181 511 A CA 1.260 53.538 52.037 0.403 0.000 0.623 511 A CB -1.341 17.890 19.000 0.385 0.000 0.818 511 A HN 0.750 nan 8.150 nan 0.000 0.443 512 W N 1.033 122.310 121.300 -0.038 0.000 2.358 512 W HA -0.223 4.440 4.660 0.006 0.000 0.303 512 W C 1.852 178.310 176.519 -0.101 0.000 1.208 512 W CA 1.856 58.967 57.345 -0.390 0.000 1.274 512 W CB -0.290 28.942 29.460 -0.379 0.000 1.138 512 W HN 0.524 nan 8.180 nan 0.000 0.515 513 N N 0.883 119.557 118.700 -0.043 0.000 2.166 513 N HA -0.207 4.537 4.740 0.006 0.000 0.186 513 N C 1.265 176.715 175.510 -0.099 0.000 1.019 513 N CA 2.295 55.287 53.050 -0.096 0.000 0.856 513 N CB -0.578 37.943 38.487 0.057 0.000 0.993 513 N HN -0.043 nan 8.380 nan 0.000 0.426 514 D N -0.963 119.467 120.400 0.050 0.000 2.144 514 D HA -0.166 4.478 4.640 0.006 0.000 0.200 514 D C 1.508 177.879 176.300 0.119 0.000 0.978 514 D CA 0.749 54.841 54.000 0.153 0.000 0.833 514 D CB -0.408 40.600 40.800 0.347 0.000 0.961 514 D HN 0.417 nan 8.370 nan 0.000 0.470 515 Y N 1.233 121.399 120.300 -0.224 0.000 2.200 515 Y HA -0.173 4.381 4.550 0.006 0.000 0.290 515 Y C 2.143 177.748 175.900 -0.493 0.000 1.137 515 Y CA 0.963 58.750 58.100 -0.522 0.000 1.163 515 Y CB -0.339 37.463 38.460 -1.098 0.000 0.988 515 Y HN -0.093 nan 8.280 nan 0.000 0.518 516 L N -0.141 120.676 121.223 -0.677 0.000 2.046 516 L HA -0.176 4.168 4.340 0.006 0.000 0.208 516 L C 2.202 178.874 176.870 -0.330 0.000 1.077 516 L CA 2.595 57.094 54.840 -0.567 0.000 0.747 516 L CB -1.201 40.529 42.059 -0.548 0.000 0.896 516 L HN 0.271 nan 8.230 nan 0.000 0.432 517 T N -0.185 114.237 114.554 -0.219 0.000 2.746 517 T HA -0.181 4.173 4.350 0.006 0.000 0.267 517 T C 1.799 176.444 174.700 -0.090 0.000 1.039 517 T CA 1.594 63.627 62.100 -0.112 0.000 1.142 517 T CB -0.420 68.419 68.868 -0.048 0.000 0.866 517 T HN 0.340 nan 8.240 nan 0.000 0.444 518 L N 1.066 122.235 121.223 -0.091 0.000 2.012 518 L HA -0.080 4.264 4.340 0.006 0.000 0.210 518 L C 2.459 179.305 176.870 -0.039 0.000 1.073 518 L CA 1.645 56.473 54.840 -0.021 0.000 0.748 518 L CB -1.043 41.038 42.059 0.037 0.000 0.891 518 L HN 0.290 nan 8.230 nan 0.000 0.431 519 C N -0.176 118.981 119.300 -0.237 0.000 2.413 519 C HA -0.138 4.325 4.460 0.006 0.000 0.277 519 C C 2.698 177.548 174.990 -0.232 0.000 1.265 519 C CA 1.007 59.816 59.018 -0.348 0.000 1.752 519 C CB -1.273 26.127 27.740 -0.566 0.000 1.998 519 C HN 0.504 nan 8.230 nan 0.000 0.489 520 R N 0.411 120.819 120.500 -0.153 0.000 2.316 520 R HA -0.055 4.289 4.340 0.006 0.000 0.202 520 R C 2.013 178.417 176.300 0.173 0.000 1.029 520 R CA 0.582 56.678 56.100 -0.008 0.000 1.018 520 R CB -0.106 30.158 30.300 -0.059 0.000 0.888 520 R HN 0.594 nan 8.270 nan 0.000 0.471 521 Q N -0.320 119.537 119.800 0.094 0.000 2.331 521 Q HA 0.102 4.446 4.340 0.006 0.000 0.203 521 Q C 1.351 177.327 176.000 -0.039 0.000 0.944 521 Q CA 0.842 56.707 55.803 0.103 0.000 0.892 521 Q CB 0.104 28.855 28.738 0.022 0.000 0.983 521 Q HN 0.393 nan 8.270 nan 0.000 0.482 522 G N 0.702 109.482 108.800 -0.033 0.000 2.634 522 G HA2 -0.339 3.624 3.960 0.006 0.000 0.309 522 G HA3 -0.339 3.624 3.960 0.006 0.000 0.309 522 G C 0.660 175.441 174.900 -0.197 0.000 1.265 522 G CA 0.262 45.271 45.100 -0.153 0.000 0.998 522 G HN 0.516 nan 8.290 nan 0.000 0.551 523 G N -0.430 108.166 108.800 -0.340 0.000 3.605 523 G HA2 0.466 4.430 3.960 0.006 0.000 0.277 523 G HA3 0.466 4.430 3.960 0.006 0.000 0.277 523 G C 1.479 176.003 174.900 -0.626 0.000 1.093 523 G CA 1.373 46.304 45.100 -0.281 0.000 0.821 523 G HN 1.747 nan 8.290 nan 0.000 0.532 524 S N -0.453 114.650 115.700 -0.994 0.000 2.603 524 S HA 0.191 4.664 4.470 0.006 0.000 0.229 524 S C 0.760 174.907 174.600 -0.756 0.000 0.972 524 S CA 0.272 57.547 58.200 -1.541 0.000 0.935 524 S CB 0.137 62.727 63.200 -1.018 0.000 0.769 524 S HN 0.323 nan 8.310 nan 0.000 0.536 525 K N 1.186 121.342 120.400 -0.407 0.000 2.508 525 K HA 0.495 4.819 4.320 0.006 0.000 0.260 525 K C -3.173 173.378 176.600 -0.082 0.000 0.949 525 K CA -2.383 53.792 56.287 -0.186 0.000 0.834 525 K CB 2.099 34.530 32.500 -0.115 0.000 1.365 525 K HN -0.040 nan 8.250 nan 0.000 0.437 526 P HA -0.010 nan 4.420 nan 0.000 0.274 526 P C 0.458 177.835 177.300 0.127 0.000 1.237 526 P CA -0.377 62.761 63.100 0.063 0.000 0.793 526 P CB 0.491 32.227 31.700 0.061 0.000 0.977 527 F N 2.578 122.564 119.950 0.059 0.000 2.048 527 F HA -0.318 4.212 4.527 0.006 0.000 0.296 527 F C 2.262 178.109 175.800 0.080 0.000 1.109 527 F CA 3.337 61.392 58.000 0.092 0.000 1.214 527 F CB -1.646 37.466 39.000 0.187 0.000 0.963 527 F HN 0.420 nan 8.300 nan 0.000 0.491 528 T N -2.391 112.079 114.554 -0.139 0.000 2.833 528 T HA -0.212 4.142 4.350 0.006 0.000 0.269 528 T C 1.754 176.345 174.700 -0.182 0.000 1.054 528 T CA 1.442 63.383 62.100 -0.265 0.000 1.135 528 T CB -0.551 68.288 68.868 -0.047 0.000 0.869 528 T HN 0.397 nan 8.240 nan 0.000 0.466 529 E N 1.276 121.423 120.200 -0.089 0.000 2.107 529 E HA 0.085 4.438 4.350 0.006 0.000 0.191 529 E C 2.055 178.611 176.600 -0.074 0.000 0.982 529 E CA 0.747 57.108 56.400 -0.064 0.000 0.809 529 E CB -0.671 29.008 29.700 -0.034 0.000 0.756 529 E HN 0.603 nan 8.360 nan 0.000 0.459 530 L N -0.455 120.724 121.223 -0.073 0.000 2.046 530 L HA -0.146 4.197 4.340 0.006 0.000 0.208 530 L C 2.410 179.228 176.870 -0.087 0.000 1.077 530 L CA 0.903 55.717 54.840 -0.044 0.000 0.747 530 L CB -0.511 41.560 42.059 0.020 0.000 0.896 530 L HN 0.069 nan 8.230 nan 0.000 0.432 531 V N -0.073 119.713 119.914 -0.213 0.000 2.332 531 V HA -0.310 3.814 4.120 0.006 0.000 0.248 531 V C 2.661 178.665 176.094 -0.150 0.000 1.055 531 V CA 1.815 63.971 62.300 -0.240 0.000 1.038 531 V CB -0.630 30.931 31.823 -0.437 0.000 0.651 531 V HN 0.416 nan 8.190 nan 0.000 0.450 532 R N -0.558 119.866 120.500 -0.128 0.000 2.081 532 R HA -0.109 4.235 4.340 0.006 0.000 0.235 532 R C 2.235 178.506 176.300 -0.048 0.000 1.131 532 R CA 1.409 57.461 56.100 -0.080 0.000 0.960 532 R CB -0.524 29.738 30.300 -0.063 0.000 0.856 532 R HN 0.418 nan 8.270 nan 0.000 0.436 533 V N 0.926 120.819 119.914 -0.035 0.000 2.490 533 V HA -0.210 3.914 4.120 0.006 0.000 0.250 533 V C 2.166 178.270 176.094 0.017 0.000 1.061 533 V CA 1.917 64.213 62.300 -0.007 0.000 1.064 533 V CB -0.528 31.294 31.823 -0.001 0.000 0.670 533 V HN 0.389 nan 8.190 nan 0.000 0.461 534 A N -0.788 122.045 122.820 0.020 0.000 2.238 534 A HA 0.024 4.348 4.320 0.006 0.000 0.208 534 A C 0.947 178.527 177.584 -0.007 0.000 1.177 534 A CA 0.676 52.763 52.037 0.082 0.000 0.804 534 A CB -0.764 18.320 19.000 0.139 0.000 0.823 534 A HN 0.734 nan 8.150 nan 0.000 0.482 535 N N -1.600 117.076 118.700 -0.040 0.000 2.754 535 N HA -0.135 4.609 4.740 0.006 0.000 0.248 535 N C -0.663 174.772 175.510 -0.126 0.000 1.093 535 N CA 0.435 53.450 53.050 -0.058 0.000 0.699 535 N CB -1.386 37.092 38.487 -0.015 0.000 1.016 535 N HN 0.513 nan 8.380 nan 0.000 0.552 536 L N 0.200 121.323 121.223 -0.167 0.000 2.331 536 L HA 0.633 4.977 4.340 0.006 0.000 0.268 536 L C 0.526 177.315 176.870 -0.135 0.000 1.015 536 L CA -1.037 53.679 54.840 -0.207 0.000 0.807 536 L CB 1.222 43.114 42.059 -0.277 0.000 1.293 536 L HN 0.025 nan 8.230 nan 0.000 0.451 537 I N 0.505 121.009 120.570 -0.110 0.000 2.336 537 I HA 0.146 4.319 4.170 0.006 0.000 0.292 537 I C 0.451 176.528 176.117 -0.068 0.000 0.991 537 I CA -0.189 61.070 61.300 -0.068 0.000 1.227 537 I CB 1.779 39.757 38.000 -0.037 0.000 1.366 537 I HN 0.542 nan 8.210 nan 0.000 0.466 538 S N 8.242 123.903 115.700 -0.064 0.000 2.558 538 S HA 0.115 4.588 4.470 0.006 0.000 0.288 538 S C -1.071 173.516 174.600 -0.020 0.000 1.318 538 S CA -0.929 57.234 58.200 -0.062 0.000 1.056 538 S CB 0.659 63.866 63.200 0.011 0.000 0.853 538 S HN 0.506 nan 8.310 nan 0.000 0.505 539 P HA -0.021 nan 4.420 nan 0.000 0.230 539 P C 0.636 177.882 177.300 -0.091 0.000 1.158 539 P CA 0.895 63.926 63.100 -0.117 0.000 0.769 539 P CB -0.067 31.447 31.700 -0.310 0.000 0.807 540 F N 0.035 120.050 119.950 0.110 0.000 2.743 540 F HA 0.183 4.714 4.527 0.006 0.000 0.297 540 F C 1.309 177.176 175.800 0.113 0.000 1.131 540 F CA -0.238 57.839 58.000 0.129 0.000 1.426 540 F CB -0.729 38.322 39.000 0.085 0.000 1.116 540 F HN -0.099 nan 8.300 nan 0.000 0.583 541 E N 1.304 121.637 120.200 0.222 0.000 2.344 541 E HA 0.007 4.360 4.350 0.006 0.000 0.270 541 E C -0.500 176.175 176.600 0.126 0.000 1.021 541 E CA -0.230 56.257 56.400 0.144 0.000 0.887 541 E CB 0.190 29.940 29.700 0.083 0.000 0.997 541 E HN -0.011 nan 8.360 nan 0.000 0.429 542 D N 3.371 123.835 120.400 0.108 0.000 2.488 542 D HA 0.181 4.825 4.640 0.006 0.000 0.238 542 D C 1.151 177.486 176.300 0.059 0.000 1.138 542 D CA 1.549 55.604 54.000 0.091 0.000 0.873 542 D CB 0.823 41.668 40.800 0.075 0.000 1.183 542 D HN 0.733 nan 8.370 nan 0.000 0.458 543 G N 1.564 110.391 108.800 0.045 0.000 2.234 543 G HA2 -0.406 3.558 3.960 0.006 0.000 0.260 543 G HA3 -0.406 3.558 3.960 0.006 0.000 0.260 543 G C 1.496 176.380 174.900 -0.026 0.000 0.987 543 G CA 0.460 45.555 45.100 -0.008 0.000 0.625 543 G HN 0.651 nan 8.290 nan 0.000 0.532 544 C N 0.038 119.347 119.300 0.016 0.000 2.436 544 C HA 0.132 4.596 4.460 0.006 0.000 0.277 544 C C 2.930 177.927 174.990 0.012 0.000 1.241 544 C CA 2.173 61.203 59.018 0.019 0.000 1.721 544 C CB -1.180 26.589 27.740 0.048 0.000 2.043 544 C HN 0.572 nan 8.230 nan 0.000 0.472 545 V N 0.869 120.801 119.914 0.029 0.000 2.287 545 V HA -0.294 3.829 4.120 0.006 0.000 0.248 545 V C 2.568 178.607 176.094 -0.091 0.000 1.053 545 V CA 2.540 64.851 62.300 0.019 0.000 1.027 545 V CB -1.056 30.776 31.823 0.016 0.000 0.646 545 V HN 0.712 nan 8.190 nan 0.000 0.447 546 Q N 0.369 120.007 119.800 -0.270 0.000 2.061 546 Q HA -0.237 4.106 4.340 0.006 0.000 0.204 546 Q C 2.433 178.294 176.000 -0.231 0.000 0.984 546 Q CA 2.548 58.056 55.803 -0.492 0.000 0.846 546 Q CB -0.199 28.032 28.738 -0.846 0.000 0.902 546 Q HN 0.791 nan 8.270 nan 0.000 0.421 547 S N -0.860 114.752 115.700 -0.146 0.000 2.368 547 S HA -0.098 4.375 4.470 0.006 0.000 0.224 547 S C 1.994 176.555 174.600 -0.065 0.000 1.029 547 S CA 1.193 59.342 58.200 -0.085 0.000 0.988 547 S CB -0.669 62.499 63.200 -0.054 0.000 0.838 547 S HN 0.258 nan 8.310 nan 0.000 0.462 548 V N 2.853 122.740 119.914 -0.046 0.000 2.261 548 V HA -0.161 3.963 4.120 0.006 0.000 0.246 548 V C 2.887 178.911 176.094 -0.117 0.000 1.047 548 V CA 1.790 64.072 62.300 -0.030 0.000 1.015 548 V CB -1.036 30.825 31.823 0.063 0.000 0.642 548 V HN 0.655 nan 8.190 nan 0.000 0.446 549 V N -0.269 119.581 119.914 -0.108 0.000 2.626 549 V HA -0.036 4.088 4.120 0.006 0.000 0.252 549 V C 2.381 178.384 176.094 -0.151 0.000 1.067 549 V CA 2.035 64.231 62.300 -0.172 0.000 1.081 549 V CB -1.688 30.091 31.823 -0.073 0.000 0.686 549 V HN 0.427 nan 8.190 nan 0.000 0.468 550 G N 0.907 109.644 108.800 -0.105 0.000 2.440 550 G HA2 -0.103 3.861 3.960 0.006 0.000 0.218 550 G HA3 -0.103 3.861 3.960 0.006 0.000 0.218 550 G C 1.534 176.402 174.900 -0.053 0.000 1.154 550 G CA 0.906 45.964 45.100 -0.069 0.000 0.767 550 G HN 0.748 nan 8.290 nan 0.000 0.552 551 G N 0.858 109.622 108.800 -0.060 0.000 2.408 551 G HA2 -0.107 3.856 3.960 0.006 0.000 0.217 551 G HA3 -0.107 3.856 3.960 0.006 0.000 0.217 551 G C 1.653 176.545 174.900 -0.014 0.000 1.150 551 G CA 0.782 45.879 45.100 -0.005 0.000 0.776 551 G HN 0.303 nan 8.290 nan 0.000 0.542 552 I N 1.262 121.704 120.570 -0.214 0.000 2.179 552 I HA -0.124 4.049 4.170 0.006 0.000 0.242 552 I C 2.511 178.546 176.117 -0.137 0.000 1.088 552 I CA 1.365 62.437 61.300 -0.380 0.000 1.357 552 I CB -1.141 36.340 38.000 -0.865 0.000 1.051 552 I HN 0.393 nan 8.210 nan 0.000 0.409 553 E N 1.069 121.201 120.200 -0.114 0.000 2.085 553 E HA -0.194 4.160 4.350 0.006 0.000 0.194 553 E C 2.315 178.937 176.600 0.037 0.000 0.994 553 E CA 1.459 57.839 56.400 -0.033 0.000 0.801 553 E CB -0.269 29.409 29.700 -0.035 0.000 0.743 553 E HN 0.464 nan 8.360 nan 0.000 0.453 554 G N 0.556 109.387 108.800 0.052 0.000 2.446 554 G HA2 -0.317 3.646 3.960 0.006 0.000 0.217 554 G HA3 -0.317 3.646 3.960 0.006 0.000 0.217 554 G C 1.223 176.209 174.900 0.144 0.000 1.168 554 G CA 0.803 45.954 45.100 0.084 0.000 0.771 554 G HN 0.534 nan 8.290 nan 0.000 0.551 555 W N 1.153 122.483 121.300 0.050 0.000 2.358 555 W HA 0.036 4.700 4.660 0.006 0.000 0.303 555 W C 2.391 178.991 176.519 0.135 0.000 1.208 555 W CA 1.129 58.553 57.345 0.131 0.000 1.274 555 W CB -0.219 29.387 29.460 0.244 0.000 1.138 555 W HN 0.123 nan 8.180 nan 0.000 0.515 556 L N 0.822 122.228 121.223 0.305 0.000 2.042 556 L HA -0.284 4.059 4.340 0.006 0.000 0.210 556 L C 1.977 178.913 176.870 0.110 0.000 1.076 556 L CA 1.424 56.397 54.840 0.221 0.000 0.749 556 L CB -0.982 41.169 42.059 0.154 0.000 0.893 556 L HN 0.020 nan 8.230 nan 0.000 0.432 557 N N -0.507 118.221 118.700 0.047 0.000 2.512 557 N HA -0.095 4.648 4.740 0.006 0.000 0.183 557 N C 1.848 177.321 175.510 -0.062 0.000 1.073 557 N CA 1.228 54.284 53.050 0.010 0.000 0.911 557 N CB -0.041 38.454 38.487 0.013 0.000 0.964 557 N HN 0.360 nan 8.380 nan 0.000 0.447 558 S N -1.053 114.561 115.700 -0.144 0.000 2.593 558 S HA 0.123 4.597 4.470 0.006 0.000 0.217 558 S C 0.650 175.093 174.600 -0.262 0.000 0.966 558 S CA -0.372 57.713 58.200 -0.192 0.000 0.914 558 S CB 0.050 63.121 63.200 -0.215 0.000 0.776 558 S HN -0.143 nan 8.310 nan 0.000 0.523 559 V N 2.781 122.515 119.914 -0.299 0.000 2.439 559 V HA 0.348 4.472 4.120 0.006 0.000 0.282 559 V C -0.212 175.732 176.094 -0.250 0.000 1.039 559 V CA -0.788 61.328 62.300 -0.306 0.000 0.913 559 V CB 1.377 32.997 31.823 -0.339 0.000 0.983 559 V HN 0.303 nan 8.190 nan 0.000 0.460 560 D N 3.454 123.722 120.400 -0.220 0.000 2.517 560 D HA 0.055 4.699 4.640 0.006 0.000 0.220 560 D C 1.166 177.312 176.300 -0.257 0.000 1.158 560 D CA -0.331 53.554 54.000 -0.190 0.000 0.992 560 D CB 0.503 41.222 40.800 -0.134 0.000 1.058 560 D HN 0.678 nan 8.370 nan 0.000 0.516 561 D N 2.012 122.194 120.400 -0.363 0.000 2.269 561 D HA -0.195 4.449 4.640 0.006 0.000 0.208 561 D C 0.948 177.136 176.300 -0.186 0.000 0.963 561 D CA 0.589 54.314 54.000 -0.459 0.000 0.864 561 D CB -0.025 40.267 40.800 -0.846 0.000 0.936 561 D HN 0.509 nan 8.370 nan 0.000 0.505 562 Q N 0.386 120.108 119.800 -0.130 0.000 2.482 562 Q HA 0.006 4.349 4.340 0.006 0.000 0.209 562 Q C 1.084 177.046 176.000 -0.063 0.000 0.961 562 Q CA 0.760 56.527 55.803 -0.060 0.000 0.945 562 Q CB 0.204 28.914 28.738 -0.047 0.000 1.012 562 Q HN 0.369 nan 8.270 nan 0.000 0.515 563 S N -0.956 114.683 115.700 -0.102 0.000 2.601 563 S HA 0.304 4.777 4.470 0.006 0.000 0.244 563 S C 0.357 174.876 174.600 -0.135 0.000 1.001 563 S CA -0.475 57.666 58.200 -0.098 0.000 0.984 563 S CB 0.081 63.226 63.200 -0.092 0.000 0.842 563 S HN 0.066 nan 8.310 nan 0.000 0.474 564 L N 0.000 121.114 121.223 -0.182 0.000 2.949 564 L HA 0.000 4.344 4.340 0.006 0.000 0.249 564 L CA 0.000 54.656 54.840 -0.307 0.000 0.813 564 L CB 0.000 41.736 42.059 -0.538 0.000 0.961 564 L HN 0.000 nan 8.230 nan 0.000 0.502