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 1mec_1_1 DATA FIRST_RESID 1 DATA SEQUENCE GVENAEKGVT ENTDATADFV AQPVYLPENQ TKVAFFYDRS SPIGRFAVKS DATA SEQUENCE GSLESGFAPF SNKACPNSVI LTPGPQFDPA YDQLRPQRLT EIWGNGNEET DATA SEQUENCE SEVFPLKTKQ DYSFCLFSPF VYYKCDLEVT LSPHTSGAHG LLVRWCPTGT DATA SEQUENCE PTKPTTQVLH EVSSLSEGRT PQVYSAGPGT SNQISFVVPY NSPLSVLPAV DATA SEQUENCE WYNGHKRFDN TGDLGIAPNS DFGTLFFAGT KPDIKFTVYL RYKNMRVFCP DATA SEQUENCE RPTVFFPWPT SGDKIDMTPR AGVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.869 174.900 -0.052 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 2 V N 1.601 121.488 119.914 -0.045 0.000 2.427 2 V HA 0.540 4.660 4.120 0.000 0.000 0.268 2 V C 0.382 176.461 176.094 -0.024 0.000 1.046 2 V CA 0.109 62.391 62.300 -0.031 0.000 0.970 2 V CB 1.110 32.917 31.823 -0.028 0.000 1.001 2 V HN 0.410 nan 8.190 nan 0.000 0.476 3 E N 4.352 124.541 120.200 -0.019 0.000 2.412 3 E HA 0.502 4.852 4.350 0.000 0.000 0.255 3 E C -0.606 175.988 176.600 -0.009 0.000 0.933 3 E CA -0.734 55.658 56.400 -0.014 0.000 0.823 3 E CB 1.555 31.248 29.700 -0.012 0.000 1.352 3 E HN 0.472 nan 8.360 nan 0.000 0.406 4 N N 0.583 119.279 118.700 -0.006 0.000 2.697 4 N HA 0.253 4.993 4.740 0.000 0.000 0.253 4 N C -0.692 174.817 175.510 -0.001 0.000 1.604 4 N CA 0.290 53.337 53.050 -0.004 0.000 0.772 4 N CB 1.325 39.809 38.487 -0.004 0.000 1.267 4 N HN 0.479 nan 8.380 nan 0.000 0.510 5 A N 0.237 123.057 122.820 -0.000 0.000 2.245 5 A HA -0.156 4.164 4.320 0.000 0.000 0.217 5 A C 1.613 179.199 177.584 0.004 0.000 1.171 5 A CA 1.248 53.286 52.037 0.003 0.000 0.688 5 A CB -0.096 18.907 19.000 0.004 0.000 0.781 5 A HN 0.408 nan 8.150 nan 0.000 0.479 6 E N -0.162 120.040 120.200 0.003 0.000 2.482 6 E HA -0.064 4.286 4.350 0.000 0.000 0.196 6 E C 1.630 178.233 176.600 0.005 0.000 1.047 6 E CA 0.785 57.188 56.400 0.004 0.000 0.869 6 E CB -0.013 29.689 29.700 0.003 0.000 0.836 6 E HN 0.655 nan 8.360 nan 0.000 0.520 7 K N -0.707 119.696 120.400 0.004 0.000 2.366 7 K HA 0.063 4.383 4.320 0.000 0.000 0.198 7 K C 1.267 177.871 176.600 0.007 0.000 1.044 7 K CA 0.670 56.960 56.287 0.005 0.000 0.973 7 K CB 0.231 32.733 32.500 0.003 0.000 0.767 7 K HN 0.241 nan 8.250 nan 0.000 0.475 8 G N 0.518 109.323 108.800 0.008 0.000 2.175 8 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 8 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 8 G C -0.083 174.823 174.900 0.010 0.000 0.982 8 G CA -0.038 45.068 45.100 0.010 0.000 0.641 8 G HN 0.114 nan 8.290 nan 0.000 0.527 9 V N 0.003 119.922 119.914 0.007 0.000 2.969 9 V HA 0.789 4.909 4.120 0.000 0.000 0.304 9 V C -0.473 175.623 176.094 0.003 0.000 1.192 9 V CA -0.123 62.180 62.300 0.006 0.000 0.962 9 V CB 2.358 34.185 31.823 0.006 0.000 1.045 9 V HN 0.474 nan 8.190 nan 0.000 0.428 10 T N 2.356 116.912 114.554 0.003 0.000 3.109 10 T HA 0.289 4.639 4.350 0.000 0.000 0.311 10 T C -0.587 174.112 174.700 -0.001 0.000 1.011 10 T CA -0.488 61.612 62.100 0.000 0.000 1.026 10 T CB 1.596 70.465 68.868 0.002 0.000 1.047 10 T HN 0.890 nan 8.240 nan 0.000 0.448 11 E N 3.729 123.926 120.200 -0.005 0.000 2.465 11 E HA -0.039 4.311 4.350 0.000 0.000 0.260 11 E C -0.233 176.363 176.600 -0.007 0.000 0.980 11 E CA -0.402 55.994 56.400 -0.007 0.000 0.927 11 E CB 0.413 30.107 29.700 -0.011 0.000 0.934 11 E HN 0.385 nan 8.360 nan 0.000 0.459 12 N N 4.104 122.800 118.700 -0.007 0.000 2.438 12 N HA 0.026 4.766 4.740 0.000 0.000 0.267 12 N C -0.444 175.062 175.510 -0.008 0.000 1.222 12 N CA 0.329 53.375 53.050 -0.006 0.000 0.930 12 N CB 0.984 39.466 38.487 -0.008 0.000 1.083 12 N HN 0.509 nan 8.380 nan 0.000 0.476 13 T N -1.687 112.865 114.554 -0.003 0.000 2.924 13 T HA 0.621 4.971 4.350 0.000 0.000 0.291 13 T C -0.436 174.271 174.700 0.010 0.000 1.045 13 T CA -1.025 61.073 62.100 -0.003 0.000 1.015 13 T CB 2.096 70.957 68.868 -0.011 0.000 1.103 13 T HN 0.452 nan 8.240 nan 0.000 0.496 14 D N -0.355 120.055 120.400 0.016 0.000 2.493 14 D HA 0.531 5.171 4.640 0.000 0.000 0.239 14 D C 0.901 177.235 176.300 0.056 0.000 1.049 14 D CA -0.983 53.038 54.000 0.036 0.000 1.008 14 D CB 1.020 41.839 40.800 0.032 0.000 1.398 14 D HN 0.659 nan 8.370 nan 0.000 0.513 15 A N -0.333 122.543 122.820 0.092 0.000 2.277 15 A HA -0.000 4.320 4.320 0.000 0.000 0.208 15 A C 1.433 179.109 177.584 0.154 0.000 1.202 15 A CA 1.066 53.203 52.037 0.167 0.000 0.762 15 A CB -1.014 18.095 19.000 0.181 0.000 0.770 15 A HN 0.573 nan 8.150 nan 0.000 0.487 16 T N -0.841 113.760 114.554 0.079 0.000 3.081 16 T HA 0.287 4.637 4.350 0.000 0.000 0.255 16 T C 1.973 176.682 174.700 0.015 0.000 1.113 16 T CA 0.775 62.906 62.100 0.052 0.000 1.082 16 T CB 0.035 68.923 68.868 0.033 0.000 0.939 16 T HN 0.582 nan 8.240 nan 0.000 0.506 17 A N 1.873 124.683 122.820 -0.017 0.000 1.843 17 A HA 0.007 4.327 4.320 0.000 0.000 0.213 17 A C 2.059 179.567 177.584 -0.125 0.000 1.239 17 A CA 1.085 53.084 52.037 -0.063 0.000 0.606 17 A CB -0.520 18.439 19.000 -0.068 0.000 0.903 17 A HN 0.237 nan 8.150 nan 0.000 0.455 18 D N -1.309 118.935 120.400 -0.261 0.000 2.137 18 D HA 0.136 4.776 4.640 0.000 0.000 0.202 18 D C 0.068 176.093 176.300 -0.458 0.000 0.970 18 D CA 0.710 54.425 54.000 -0.475 0.000 0.837 18 D CB -0.049 40.240 40.800 -0.852 0.000 0.981 18 D HN 0.308 nan 8.370 nan 0.000 0.475 19 F N -0.312 119.638 119.950 0.001 0.000 2.518 19 F HA 0.365 4.892 4.527 0.000 0.000 0.338 19 F C 0.494 176.294 175.800 0.001 0.000 1.065 19 F CA -1.349 56.651 58.000 0.001 0.000 1.012 19 F CB 0.623 39.624 39.000 0.001 0.000 1.297 19 F HN -0.465 nan 8.300 nan 0.000 0.489 20 V N 2.100 122.158 119.914 0.239 0.000 2.338 20 V HA 0.613 4.733 4.120 0.000 0.000 0.255 20 V C 0.172 176.328 176.094 0.104 0.000 1.082 20 V CA 0.152 62.523 62.300 0.119 0.000 0.951 20 V CB -0.766 31.107 31.823 0.082 0.000 1.102 20 V HN 0.882 nan 8.190 nan 0.000 0.489 21 A N 5.257 128.134 122.820 0.095 0.000 2.593 21 A HA 0.989 5.309 4.320 0.000 0.000 0.304 21 A C -1.273 176.344 177.584 0.055 0.000 1.233 21 A CA -0.767 51.314 52.037 0.074 0.000 0.661 21 A CB 1.956 21.019 19.000 0.104 0.000 1.338 21 A HN 0.694 nan 8.150 nan 0.000 0.495 22 Q N -0.656 119.173 119.800 0.048 0.000 2.435 22 Q HA 0.648 4.989 4.340 0.000 0.000 0.282 22 Q C -3.043 172.983 176.000 0.044 0.000 1.020 22 Q CA -1.901 53.926 55.803 0.040 0.000 0.820 22 Q CB 1.270 30.027 28.738 0.032 0.000 1.436 22 Q HN 0.457 nan 8.270 nan 0.000 0.395 23 P HA 0.169 nan 4.420 nan 0.000 0.275 23 P C -0.787 176.554 177.300 0.068 0.000 1.228 23 P CA -0.442 62.691 63.100 0.055 0.000 0.786 23 P CB 0.785 32.513 31.700 0.047 0.000 0.927 24 V N 3.189 123.152 119.914 0.081 0.000 2.271 24 V HA 0.160 4.280 4.120 0.000 0.000 0.259 24 V C -0.583 175.581 176.094 0.116 0.000 1.030 24 V CA -0.551 61.794 62.300 0.073 0.000 0.957 24 V CB -0.801 31.049 31.823 0.045 0.000 1.186 24 V HN 0.473 nan 8.190 nan 0.000 0.471 25 Y N 3.398 123.697 120.300 -0.002 0.000 2.361 25 Y HA 0.768 5.318 4.550 0.000 0.000 0.332 25 Y C -0.657 175.239 175.900 -0.008 0.000 1.101 25 Y CA -1.378 56.719 58.100 -0.005 0.000 1.137 25 Y CB 1.376 39.833 38.460 -0.004 0.000 1.207 25 Y HN 0.343 nan 8.280 nan 0.000 0.463 26 L N 8.551 129.278 121.223 -0.828 0.000 2.596 26 L HA 0.295 4.635 4.340 0.000 0.000 0.265 26 L C -2.409 174.002 176.870 -0.765 0.000 0.962 26 L CA -1.879 52.577 54.840 -0.640 0.000 0.891 26 L CB 2.281 44.172 42.059 -0.279 0.000 1.248 26 L HN 0.656 nan 8.230 nan 0.000 0.410 27 P HA 0.024 nan 4.420 nan 0.000 0.262 27 P C -0.956 176.222 177.300 -0.204 0.000 1.182 27 P CA 0.352 63.221 63.100 -0.385 0.000 0.761 27 P CB 1.150 32.739 31.700 -0.184 0.000 0.795 28 E N 3.004 123.129 120.200 -0.124 0.000 2.308 28 E HA 0.189 4.539 4.350 0.000 0.000 0.275 28 E C -1.046 175.501 176.600 -0.088 0.000 0.890 28 E CA -0.635 55.703 56.400 -0.103 0.000 0.754 28 E CB 1.284 30.934 29.700 -0.084 0.000 1.207 28 E HN 0.216 nan 8.360 nan 0.000 0.426 29 N N 2.382 120.996 118.700 -0.144 0.000 2.291 29 N HA 0.114 4.854 4.740 0.000 0.000 0.244 29 N C 0.138 175.458 175.510 -0.316 0.000 1.216 29 N CA 0.147 53.091 53.050 -0.176 0.000 0.879 29 N CB 0.753 39.122 38.487 -0.198 0.000 1.167 29 N HN 0.514 nan 8.380 nan 0.000 0.515 30 Q N -0.910 118.738 119.800 -0.253 0.000 2.319 30 Q HA 0.085 4.425 4.340 0.000 0.000 0.202 30 Q C 1.069 177.140 176.000 0.118 0.000 0.896 30 Q CA 0.561 56.235 55.803 -0.214 0.000 0.942 30 Q CB 0.518 29.200 28.738 -0.094 0.000 1.083 30 Q HN 0.275 nan 8.270 nan 0.000 0.510 31 T N -2.345 112.246 114.554 0.062 0.000 3.069 31 T HA 0.146 4.496 4.350 0.000 0.000 0.252 31 T C 0.391 175.137 174.700 0.077 0.000 1.053 31 T CA -0.509 61.632 62.100 0.067 0.000 0.964 31 T CB 0.228 69.106 68.868 0.017 0.000 1.005 31 T HN -0.134 nan 8.240 nan 0.000 0.532 32 K N 1.889 122.354 120.400 0.108 0.000 2.401 32 K HA 0.256 4.576 4.320 0.000 0.000 0.278 32 K C 1.211 177.935 176.600 0.207 0.000 1.018 32 K CA -0.289 56.068 56.287 0.118 0.000 0.981 32 K CB 1.152 33.719 32.500 0.111 0.000 0.933 32 K HN -0.063 nan 8.250 nan 0.000 0.477 33 V N 2.038 122.044 119.914 0.154 0.000 2.660 33 V HA -0.304 3.816 4.120 0.000 0.000 0.257 33 V C 2.147 178.460 176.094 0.365 0.000 1.088 33 V CA 2.419 64.860 62.300 0.235 0.000 1.106 33 V CB -0.854 31.009 31.823 0.067 0.000 0.686 33 V HN 0.890 nan 8.190 nan 0.000 0.481 34 A N -0.834 122.153 122.820 0.279 0.000 1.903 34 A HA -0.082 4.238 4.320 0.000 0.000 0.213 34 A C 2.028 179.807 177.584 0.325 0.000 1.185 34 A CA 1.257 53.459 52.037 0.275 0.000 0.628 34 A CB -0.528 18.587 19.000 0.192 0.000 0.830 34 A HN 0.503 nan 8.150 nan 0.000 0.446 35 F N -0.764 119.297 119.950 0.184 0.000 2.234 35 F HA -0.060 4.467 4.527 0.000 0.000 0.299 35 F C 1.794 177.703 175.800 0.181 0.000 1.087 35 F CA 1.511 59.602 58.000 0.152 0.000 1.340 35 F CB -0.239 38.830 39.000 0.115 0.000 1.031 35 F HN 0.276 nan 8.300 nan 0.000 0.500 36 F N -0.438 119.608 119.950 0.160 0.000 2.186 36 F HA -0.183 4.344 4.527 0.000 0.000 0.299 36 F C 1.331 177.038 175.800 -0.155 0.000 1.090 36 F CA 1.573 59.550 58.000 -0.038 0.000 1.307 36 F CB -0.520 38.449 39.000 -0.052 0.000 1.019 36 F HN -0.030 nan 8.300 nan 0.000 0.489 37 Y N -1.113 119.356 120.300 0.282 0.000 2.457 37 Y HA 0.100 4.650 4.550 0.000 0.000 0.263 37 Y C 0.914 176.924 175.900 0.182 0.000 1.164 37 Y CA -0.023 58.251 58.100 0.289 0.000 1.274 37 Y CB -0.214 38.495 38.460 0.415 0.000 1.097 37 Y HN -0.119 nan 8.280 nan 0.000 0.523 38 D N 1.839 122.309 120.400 0.116 0.000 3.038 38 D HA 0.057 4.697 4.640 0.000 0.000 0.243 38 D C -0.188 176.028 176.300 -0.140 0.000 1.245 38 D CA 0.001 53.999 54.000 -0.004 0.000 0.871 38 D CB -0.177 40.600 40.800 -0.040 0.000 1.089 38 D HN 0.288 nan 8.370 nan 0.000 0.464 39 R N -0.956 119.480 120.500 -0.108 0.000 2.604 39 R HA 0.450 4.790 4.340 0.000 0.000 0.281 39 R C -0.597 175.649 176.300 -0.091 0.000 1.020 39 R CA -0.768 55.240 56.100 -0.153 0.000 0.899 39 R CB 0.748 30.911 30.300 -0.229 0.000 1.205 39 R HN -0.210 nan 8.270 nan 0.000 0.450 40 S N 1.125 116.766 115.700 -0.099 0.000 2.549 40 S HA 0.339 4.809 4.470 0.000 0.000 0.279 40 S C -0.455 174.207 174.600 0.103 0.000 1.321 40 S CA 0.083 58.252 58.200 -0.052 0.000 1.054 40 S CB 0.609 63.740 63.200 -0.115 0.000 0.899 40 S HN 0.599 nan 8.310 nan 0.000 0.497 41 S N 4.070 119.872 115.700 0.171 0.000 2.540 41 S HA 0.533 5.003 4.470 0.000 0.000 0.275 41 S C -2.913 171.729 174.600 0.070 0.000 1.123 41 S CA -1.149 57.167 58.200 0.193 0.000 0.907 41 S CB 1.975 65.275 63.200 0.167 0.000 1.081 41 S HN 0.452 nan 8.310 nan 0.000 0.476 42 P HA 0.318 nan 4.420 nan 0.000 0.275 42 P C 0.457 177.696 177.300 -0.102 0.000 1.228 42 P CA -0.450 62.394 63.100 -0.427 0.000 0.786 42 P CB 0.394 31.754 31.700 -0.567 0.000 0.927 43 I N -0.991 119.561 120.570 -0.030 0.000 4.035 43 I HA 0.515 4.685 4.170 0.000 0.000 0.321 43 I C 0.627 176.797 176.117 0.088 0.000 1.289 43 I CA 0.035 61.399 61.300 0.107 0.000 1.236 43 I CB 0.333 38.438 38.000 0.175 0.000 1.076 43 I HN 0.476 nan 8.210 nan 0.000 0.418 44 G N 1.377 110.182 108.800 0.009 0.000 2.359 44 G HA2 0.154 4.114 3.960 0.000 0.000 0.293 44 G HA3 0.154 4.114 3.960 0.000 0.000 0.293 44 G C -1.718 172.994 174.900 -0.313 0.000 1.300 44 G CA -0.967 44.007 45.100 -0.211 0.000 0.888 44 G HN 0.231 nan 8.290 nan 0.000 0.541 45 R N -0.272 119.878 120.500 -0.583 0.000 2.346 45 R HA 0.704 5.044 4.340 0.000 0.000 0.311 45 R C -1.192 174.474 176.300 -1.057 0.000 0.983 45 R CA -0.425 55.337 56.100 -0.563 0.000 0.880 45 R CB 0.515 30.606 30.300 -0.348 0.000 1.100 45 R HN 0.313 nan 8.270 nan 0.000 0.453 46 F N 1.307 120.835 119.950 -0.704 0.000 2.588 46 F HA 0.677 5.204 4.527 0.000 0.000 0.314 46 F C 0.157 175.256 175.800 -1.169 0.000 1.069 46 F CA -0.718 56.759 58.000 -0.872 0.000 0.931 46 F CB 2.191 40.684 39.000 -0.844 0.000 1.260 46 F HN 0.537 nan 8.300 nan 0.000 0.465 47 A N 0.798 123.380 122.820 -0.397 0.000 2.437 47 A HA 0.944 5.264 4.320 0.000 0.000 0.292 47 A C -1.595 176.166 177.584 0.296 0.000 1.173 47 A CA -0.788 51.183 52.037 -0.110 0.000 0.785 47 A CB 1.573 20.531 19.000 -0.071 0.000 1.351 47 A HN 0.509 nan 8.150 nan 0.000 0.431 48 V N 0.515 120.677 119.914 0.412 0.000 2.815 48 V HA 0.482 4.602 4.120 0.000 0.000 0.314 48 V C 0.160 176.549 176.094 0.491 0.000 1.064 48 V CA -0.720 61.874 62.300 0.490 0.000 0.952 48 V CB 1.852 33.921 31.823 0.409 0.000 1.020 48 V HN 0.997 nan 8.190 nan 0.000 0.439 49 K N 0.730 121.329 120.400 0.331 0.000 2.177 49 K HA 0.523 4.843 4.320 0.000 0.000 0.238 49 K C 0.030 176.602 176.600 -0.048 0.000 1.015 49 K CA -0.407 55.839 56.287 -0.069 0.000 0.922 49 K CB 1.445 33.581 32.500 -0.607 0.000 1.127 49 K HN 0.677 nan 8.250 nan 0.000 0.469 50 S N -0.200 115.419 115.700 -0.134 0.000 2.565 50 S HA 0.290 4.760 4.470 0.000 0.000 0.276 50 S C 0.152 174.720 174.600 -0.053 0.000 1.326 50 S CA 0.595 58.766 58.200 -0.048 0.000 1.045 50 S CB 0.801 63.971 63.200 -0.049 0.000 0.918 50 S HN 0.856 nan 8.310 nan 0.000 0.505 51 G N 2.786 111.575 108.800 -0.018 0.000 2.341 51 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 51 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 51 G C 0.863 175.751 174.900 -0.021 0.000 1.021 51 G CA 0.723 45.812 45.100 -0.019 0.000 0.905 51 G HN 0.646 nan 8.290 nan 0.000 0.508 52 S N -1.192 114.510 115.700 0.003 0.000 2.428 52 S HA 0.036 4.506 4.470 0.000 0.000 0.230 52 S C 2.215 176.841 174.600 0.043 0.000 1.014 52 S CA 1.142 59.364 58.200 0.036 0.000 0.957 52 S CB -0.071 63.185 63.200 0.093 0.000 0.784 52 S HN 0.473 nan 8.310 nan 0.000 0.499 53 L N 1.996 123.232 121.223 0.023 0.000 2.376 53 L HA 0.100 4.440 4.340 0.000 0.000 0.219 53 L C 1.099 177.943 176.870 -0.044 0.000 1.133 53 L CA 1.450 56.286 54.840 -0.007 0.000 0.816 53 L CB -0.214 41.849 42.059 0.007 0.000 0.933 53 L HN 0.306 nan 8.230 nan 0.000 0.449 54 E N -1.795 118.380 120.200 -0.043 0.000 2.876 54 E HA 0.266 4.616 4.350 0.000 0.000 0.208 54 E C -0.019 176.532 176.600 -0.081 0.000 0.981 54 E CA 0.164 56.521 56.400 -0.073 0.000 1.174 54 E CB 0.183 29.834 29.700 -0.082 0.000 1.047 54 E HN 0.350 nan 8.360 nan 0.000 0.477 55 S N -0.752 114.916 115.700 -0.053 0.000 2.685 55 S HA 0.694 5.164 4.470 0.000 0.000 0.282 55 S C 0.516 175.105 174.600 -0.018 0.000 1.159 55 S CA -0.559 57.609 58.200 -0.053 0.000 0.833 55 S CB 1.304 64.469 63.200 -0.057 0.000 1.151 55 S HN 0.131 nan 8.310 nan 0.000 0.485 56 G N -0.127 108.662 108.800 -0.017 0.000 2.664 56 G HA2 0.409 4.369 3.960 0.000 0.000 0.242 56 G HA3 0.409 4.369 3.960 0.000 0.000 0.242 56 G C -0.904 174.034 174.900 0.064 0.000 1.225 56 G CA -0.378 44.734 45.100 0.019 0.000 0.849 56 G HN 0.689 nan 8.290 nan 0.000 0.581 57 F N 1.031 120.954 119.950 -0.045 0.000 2.422 57 F HA 0.673 5.200 4.527 0.000 0.000 0.333 57 F C 0.106 175.909 175.800 0.006 0.000 1.095 57 F CA -0.719 57.273 58.000 -0.013 0.000 1.038 57 F CB 1.728 40.717 39.000 -0.019 0.000 1.156 57 F HN 0.653 nan 8.300 nan 0.000 0.483 58 A N 6.226 128.522 122.820 -0.873 0.000 2.459 58 A HA 0.654 4.974 4.320 0.000 0.000 0.296 58 A C -2.967 174.175 177.584 -0.737 0.000 1.039 58 A CA -1.822 49.889 52.037 -0.544 0.000 0.698 58 A CB 0.959 19.804 19.000 -0.258 0.000 1.261 58 A HN 0.509 nan 8.150 nan 0.000 0.405 59 P HA 0.308 nan 4.420 nan 0.000 0.263 59 P C -0.907 176.458 177.300 0.110 0.000 1.175 59 P CA 0.696 63.775 63.100 -0.036 0.000 0.761 59 P CB 0.047 31.836 31.700 0.148 0.000 0.794 60 F N 1.478 121.425 119.950 -0.006 0.000 2.693 60 F HA 0.549 5.076 4.527 0.000 0.000 0.309 60 F C -1.449 174.423 175.800 0.121 0.000 1.129 60 F CA -0.612 57.411 58.000 0.038 0.000 0.948 60 F CB 1.572 40.566 39.000 -0.011 0.000 1.315 60 F HN 0.328 nan 8.300 nan 0.000 0.447 61 S N 3.793 119.175 115.700 -0.529 0.000 2.548 61 S HA 0.358 4.828 4.470 0.000 0.000 0.276 61 S C -0.427 173.689 174.600 -0.806 0.000 1.129 61 S CA -0.741 57.187 58.200 -0.452 0.000 0.931 61 S CB 1.757 64.982 63.200 0.043 0.000 1.068 61 S HN 0.748 nan 8.310 nan 0.000 0.480 62 N N 2.376 120.697 118.700 -0.631 0.000 2.124 62 N HA 0.071 4.811 4.740 0.000 0.000 0.188 62 N C -0.141 175.235 175.510 -0.224 0.000 1.045 62 N CA 1.161 53.949 53.050 -0.437 0.000 0.846 62 N CB -0.104 38.240 38.487 -0.238 0.000 1.020 62 N HN 0.830 nan 8.380 nan 0.000 0.432 63 K N -0.372 119.926 120.400 -0.169 0.000 3.301 63 K HA 0.512 4.832 4.320 0.000 0.000 0.170 63 K C -0.731 175.831 176.600 -0.064 0.000 1.061 63 K CA 0.121 56.350 56.287 -0.096 0.000 0.807 63 K CB 1.126 33.581 32.500 -0.076 0.000 0.889 63 K HN 0.218 nan 8.250 nan 0.000 0.564 64 A N -0.154 122.658 122.820 -0.015 0.000 2.996 64 A HA -0.173 4.147 4.320 0.000 0.000 0.257 64 A C -0.030 177.522 177.584 -0.052 0.000 1.394 64 A CA 0.420 52.573 52.037 0.194 0.000 0.820 64 A CB -2.314 16.785 19.000 0.166 0.000 1.054 64 A HN 0.573 nan 8.150 nan 0.000 0.619 65 C N 1.654 120.843 119.300 -0.187 0.000 2.647 65 C HA 0.560 5.020 4.460 0.000 0.000 0.273 65 C C -1.521 173.312 174.990 -0.263 0.000 1.088 65 C CA -0.823 57.980 59.018 -0.358 0.000 1.529 65 C CB 0.679 28.222 27.740 -0.329 0.000 1.810 65 C HN 0.631 nan 8.230 nan 0.000 0.422 66 P HA 0.155 nan 4.420 nan 0.000 0.277 66 P C 0.429 177.916 177.300 0.311 0.000 1.271 66 P CA 0.149 63.261 63.100 0.020 0.000 0.795 66 P CB 1.058 32.723 31.700 -0.058 0.000 1.101 67 N N -1.206 117.756 118.700 0.437 0.000 2.188 67 N HA -0.070 4.670 4.740 0.000 0.000 0.184 67 N C 0.794 176.682 175.510 0.630 0.000 1.018 67 N CA 0.876 54.315 53.050 0.650 0.000 0.858 67 N CB 0.095 38.931 38.487 0.581 0.000 0.989 67 N HN 0.534 nan 8.380 nan 0.000 0.426 68 S N -1.193 114.700 115.700 0.323 0.000 2.811 68 S HA 0.664 5.135 4.470 0.000 0.000 0.311 68 S C -0.877 173.623 174.600 -0.167 0.000 1.152 68 S CA -0.784 57.290 58.200 -0.210 0.000 0.864 68 S CB 2.599 65.540 63.200 -0.431 0.000 1.226 68 S HN -0.119 nan 8.310 nan 0.000 0.541 69 V N 0.720 120.399 119.914 -0.393 0.000 2.903 69 V HA 0.423 4.543 4.120 0.000 0.000 0.289 69 V C -1.813 174.163 176.094 -0.197 0.000 1.355 69 V CA -0.725 61.429 62.300 -0.243 0.000 0.953 69 V CB 1.486 33.004 31.823 -0.508 0.000 1.102 69 V HN 0.980 nan 8.190 nan 0.000 0.435 70 I N 6.749 127.285 120.570 -0.056 0.000 2.352 70 I HA 0.304 4.474 4.170 0.000 0.000 0.290 70 I C 0.287 176.448 176.117 0.073 0.000 1.036 70 I CA -0.182 61.117 61.300 -0.001 0.000 1.336 70 I CB 1.192 39.221 38.000 0.048 0.000 1.407 70 I HN 0.461 nan 8.210 nan 0.000 0.497 71 L N 6.789 128.086 121.223 0.123 0.000 2.505 71 L HA 0.175 4.515 4.340 0.000 0.000 0.279 71 L C 0.301 177.327 176.870 0.260 0.000 1.211 71 L CA 0.357 55.304 54.840 0.178 0.000 1.059 71 L CB -0.666 41.544 42.059 0.251 0.000 1.340 71 L HN 0.636 nan 8.230 nan 0.000 0.447 72 T N 2.276 116.959 114.554 0.214 0.000 3.041 72 T HA 0.366 4.716 4.350 0.000 0.000 0.321 72 T C -2.133 172.678 174.700 0.185 0.000 1.184 72 T CA -1.095 61.160 62.100 0.260 0.000 1.050 72 T CB 2.030 71.039 68.868 0.235 0.000 1.159 72 T HN 0.181 nan 8.240 nan 0.000 0.469 73 P HA 0.189 nan 4.420 nan 0.000 0.234 73 P C 0.795 178.180 177.300 0.142 0.000 1.167 73 P CA 0.201 63.305 63.100 0.006 0.000 0.763 73 P CB -0.174 31.149 31.700 -0.628 0.000 0.835 74 G N 1.020 109.937 108.800 0.195 0.000 2.522 74 G HA2 0.470 4.430 3.960 0.000 0.000 0.304 74 G HA3 0.470 4.430 3.960 0.000 0.000 0.304 74 G C -2.766 172.278 174.900 0.241 0.000 1.210 74 G CA -1.612 43.633 45.100 0.242 0.000 0.960 74 G HN -0.066 nan 8.290 nan 0.000 0.497 75 P HA 0.149 nan 4.420 nan 0.000 0.269 75 P C -0.481 176.971 177.300 0.253 0.000 1.211 75 P CA 0.205 63.463 63.100 0.263 0.000 0.781 75 P CB 0.505 32.367 31.700 0.270 0.000 0.877 76 Q N 0.019 119.985 119.800 0.277 0.000 2.889 76 Q HA 0.424 4.764 4.340 0.000 0.000 0.262 76 Q C -1.162 175.072 176.000 0.389 0.000 0.966 76 Q CA -0.680 55.291 55.803 0.280 0.000 0.858 76 Q CB 0.443 29.326 28.738 0.242 0.000 1.845 76 Q HN 0.356 nan 8.270 nan 0.000 0.464 77 F N 1.033 121.053 119.950 0.117 0.000 2.381 77 F HA -0.055 4.472 4.527 0.000 0.000 0.650 77 F C -1.344 174.478 175.800 0.036 0.000 0.688 77 F CA 1.831 59.881 58.000 0.083 0.000 0.875 77 F CB -1.223 37.820 39.000 0.072 0.000 2.821 77 F HN 1.088 nan 8.300 nan 0.000 0.241 78 D N 0.233 120.500 120.400 -0.222 0.000 4.150 78 D HA -0.031 4.609 4.640 0.000 0.000 0.231 78 D C -2.230 173.645 176.300 -0.709 0.000 1.129 78 D CA 0.726 54.446 54.000 -0.466 0.000 1.005 78 D CB -0.205 40.469 40.800 -0.210 0.000 0.691 78 D HN 0.187 nan 8.370 nan 0.000 0.320 79 P HA -0.026 nan 4.420 nan 0.000 0.223 79 P C 1.183 178.150 177.300 -0.554 0.000 1.144 79 P CA 1.596 64.321 63.100 -0.625 0.000 0.783 79 P CB 0.189 31.683 31.700 -0.344 0.000 0.771 80 A N -1.869 120.583 122.820 -0.615 0.000 2.168 80 A HA -0.089 4.231 4.320 0.000 0.000 0.215 80 A C 0.317 177.350 177.584 -0.918 0.000 1.152 80 A CA 0.930 52.507 52.037 -0.767 0.000 0.716 80 A CB -1.039 17.359 19.000 -1.003 0.000 0.794 80 A HN 0.209 nan 8.150 nan 0.000 0.465 81 Y N 0.293 120.361 120.300 -0.387 0.000 2.473 81 Y HA 0.196 4.746 4.550 0.000 0.000 0.345 81 Y C 0.510 176.237 175.900 -0.288 0.000 0.932 81 Y CA -1.359 56.587 58.100 -0.257 0.000 1.124 81 Y CB 0.056 38.410 38.460 -0.176 0.000 1.162 81 Y HN 0.389 nan 8.280 nan 0.000 0.629 82 D N -0.989 119.278 120.400 -0.220 0.000 2.347 82 D HA -0.113 4.527 4.640 0.000 0.000 0.215 82 D C 1.029 177.408 176.300 0.132 0.000 0.976 82 D CA 0.687 54.644 54.000 -0.072 0.000 0.884 82 D CB 0.346 41.101 40.800 -0.076 0.000 0.915 82 D HN 0.320 nan 8.370 nan 0.000 0.526 83 Q N -0.188 119.662 119.800 0.083 0.000 2.247 83 Q HA 0.377 4.717 4.340 0.000 0.000 0.204 83 Q C 0.079 176.170 176.000 0.150 0.000 0.872 83 Q CA -0.073 55.807 55.803 0.129 0.000 0.951 83 Q CB 0.662 29.461 28.738 0.102 0.000 1.099 83 Q HN 0.309 nan 8.270 nan 0.000 0.501 84 L N -0.192 121.132 121.223 0.168 0.000 2.331 84 L HA 0.511 4.851 4.340 0.000 0.000 0.268 84 L C 0.394 177.390 176.870 0.211 0.000 1.015 84 L CA -1.260 53.678 54.840 0.164 0.000 0.807 84 L CB 1.194 43.342 42.059 0.148 0.000 1.293 84 L HN -0.023 nan 8.230 nan 0.000 0.451 85 R N 1.698 122.311 120.500 0.188 0.000 2.502 85 R HA 0.115 4.455 4.340 0.000 0.000 0.292 85 R C -2.272 174.153 176.300 0.208 0.000 0.998 85 R CA -1.103 55.126 56.100 0.214 0.000 1.056 85 R CB 0.390 30.793 30.300 0.171 0.000 0.939 85 R HN 0.225 nan 8.270 nan 0.000 0.411 86 P HA 0.004 nan 4.420 nan 0.000 0.268 86 P C -1.135 176.269 177.300 0.174 0.000 1.204 86 P CA 0.182 63.465 63.100 0.304 0.000 0.768 86 P CB 0.779 32.647 31.700 0.280 0.000 0.842 87 Q N 1.806 121.698 119.800 0.155 0.000 2.387 87 Q HA 0.419 4.759 4.340 0.000 0.000 0.273 87 Q C -0.186 175.890 176.000 0.127 0.000 1.089 87 Q CA -0.979 54.881 55.803 0.094 0.000 0.824 87 Q CB 2.253 31.011 28.738 0.033 0.000 1.367 87 Q HN 0.361 nan 8.270 nan 0.000 0.443 88 R N 1.201 121.767 120.500 0.110 0.000 2.410 88 R HA 0.390 4.730 4.340 0.000 0.000 0.288 88 R C -0.594 175.793 176.300 0.145 0.000 1.051 88 R CA -0.582 55.602 56.100 0.140 0.000 1.021 88 R CB 0.370 30.744 30.300 0.124 0.000 1.032 88 R HN 0.235 nan 8.270 nan 0.000 0.481 89 L N 0.773 122.111 121.223 0.191 0.000 2.492 89 L HA 0.376 4.716 4.340 0.000 0.000 0.263 89 L C 1.476 178.477 176.870 0.220 0.000 1.062 89 L CA -0.131 54.840 54.840 0.219 0.000 0.817 89 L CB 1.119 43.358 42.059 0.299 0.000 1.441 89 L HN 0.851 nan 8.230 nan 0.000 0.493 90 T N -3.845 110.852 114.554 0.238 0.000 3.091 90 T HA 0.335 4.685 4.350 0.000 0.000 0.277 90 T C -0.050 174.793 174.700 0.238 0.000 0.996 90 T CA -0.303 61.956 62.100 0.266 0.000 0.897 90 T CB -0.121 68.939 68.868 0.320 0.000 1.109 90 T HN 0.613 nan 8.240 nan 0.000 0.534 91 E N 0.704 121.027 120.200 0.205 0.000 2.413 91 E HA 0.544 4.894 4.350 0.000 0.000 0.277 91 E C -1.687 174.997 176.600 0.140 0.000 0.958 91 E CA -1.240 55.220 56.400 0.101 0.000 0.779 91 E CB 1.451 31.118 29.700 -0.055 0.000 1.278 91 E HN 0.217 nan 8.360 nan 0.000 0.456 92 I N 2.162 122.772 120.570 0.067 0.000 2.312 92 I HA 0.299 4.469 4.170 0.000 0.000 0.290 92 I C -0.770 175.344 176.117 -0.005 0.000 1.008 92 I CA -0.639 60.741 61.300 0.133 0.000 1.226 92 I CB 0.457 38.562 38.000 0.175 0.000 1.371 92 I HN 0.427 nan 8.210 nan 0.000 0.468 93 W N 4.524 125.851 121.300 0.045 0.000 2.303 93 W HA 0.602 5.262 4.660 0.000 0.000 0.334 93 W C 0.610 177.113 176.519 -0.026 0.000 1.197 93 W CA -0.140 57.210 57.345 0.009 0.000 1.262 93 W CB 1.572 31.042 29.460 0.017 0.000 1.153 93 W HN 0.443 nan 8.180 nan 0.000 0.596 94 G N 2.409 111.299 108.800 0.151 0.000 2.744 94 G HA2 0.271 4.231 3.960 0.000 0.000 0.286 94 G HA3 0.271 4.231 3.960 0.000 0.000 0.286 94 G C 0.030 174.949 174.900 0.032 0.000 1.497 94 G CA -0.329 44.787 45.100 0.028 0.000 1.070 94 G HN 0.507 nan 8.290 nan 0.000 0.539 95 N N 0.593 119.318 118.700 0.041 0.000 3.409 95 N HA -0.234 4.506 4.740 0.000 0.000 0.201 95 N C 1.086 176.617 175.510 0.034 0.000 0.165 95 N CA 2.965 56.032 53.050 0.029 0.000 2.936 95 N CB -1.137 37.356 38.487 0.010 0.000 1.155 95 N HN 1.215 nan 8.380 nan 0.000 0.362 96 G N -1.795 107.024 108.800 0.032 0.000 2.537 96 G HA2 0.606 4.566 3.960 0.000 0.000 0.308 96 G HA3 0.606 4.566 3.960 0.000 0.000 0.308 96 G C -0.254 174.688 174.900 0.071 0.000 1.237 96 G CA -0.341 44.781 45.100 0.037 0.000 0.968 96 G HN 0.419 nan 8.290 nan 0.000 0.481 97 N N -0.020 118.727 118.700 0.079 0.000 2.321 97 N HA 0.132 4.872 4.740 0.000 0.000 0.242 97 N C -0.688 174.858 175.510 0.059 0.000 1.141 97 N CA 0.026 53.149 53.050 0.121 0.000 0.864 97 N CB 0.406 38.998 38.487 0.174 0.000 1.100 97 N HN 0.724 nan 8.380 nan 0.000 0.510 98 E N -0.284 119.933 120.200 0.028 0.000 2.354 98 E HA 0.155 4.505 4.350 0.000 0.000 0.283 98 E C -1.264 175.335 176.600 -0.002 0.000 0.938 98 E CA -0.771 55.636 56.400 0.011 0.000 0.777 98 E CB 1.102 30.809 29.700 0.012 0.000 1.222 98 E HN -0.077 nan 8.360 nan 0.000 0.423 99 E N 1.358 121.554 120.200 -0.007 0.000 2.924 99 E HA -0.107 4.243 4.350 0.000 0.000 0.236 99 E C -0.177 176.419 176.600 -0.008 0.000 1.028 99 E CA 1.847 58.240 56.400 -0.012 0.000 0.952 99 E CB -0.023 29.670 29.700 -0.012 0.000 0.918 99 E HN 0.740 nan 8.360 nan 0.000 0.536 100 T N 0.853 115.401 114.554 -0.010 0.000 5.305 100 T HA -0.133 4.217 4.350 0.000 0.000 0.267 100 T C 0.269 174.966 174.700 -0.005 0.000 2.219 100 T CA 0.607 62.703 62.100 -0.006 0.000 3.807 100 T CB -1.013 67.853 68.868 -0.003 0.000 0.203 100 T HN 0.441 nan 8.240 nan 0.000 0.578 101 S N 1.117 116.813 115.700 -0.007 0.000 2.549 101 S HA 0.639 5.109 4.470 0.000 0.000 0.260 101 S C -0.012 174.580 174.600 -0.013 0.000 1.217 101 S CA -0.622 57.575 58.200 -0.005 0.000 1.001 101 S CB 0.512 63.712 63.200 -0.001 0.000 1.059 101 S HN 0.489 nan 8.310 nan 0.000 0.537 102 E N -0.385 119.805 120.200 -0.016 0.000 2.383 102 E HA 0.268 4.618 4.350 0.000 0.000 0.275 102 E C 0.395 176.953 176.600 -0.069 0.000 0.918 102 E CA -0.458 55.924 56.400 -0.030 0.000 0.764 102 E CB 2.089 31.789 29.700 0.001 0.000 1.252 102 E HN 0.274 nan 8.360 nan 0.000 0.449 103 V N 1.931 121.756 119.914 -0.148 0.000 2.323 103 V HA 0.031 4.151 4.120 0.000 0.000 0.244 103 V C 0.163 176.045 176.094 -0.353 0.000 1.041 103 V CA 1.515 63.621 62.300 -0.324 0.000 1.025 103 V CB -0.016 31.518 31.823 -0.482 0.000 0.656 103 V HN 0.429 nan 8.190 nan 0.000 0.451 104 F N 1.978 121.900 119.950 -0.048 0.000 2.458 104 F HA 0.687 5.214 4.527 0.000 0.000 0.330 104 F C -1.885 173.888 175.800 -0.045 0.000 1.082 104 F CA -3.005 54.956 58.000 -0.066 0.000 0.995 104 F CB 0.452 39.407 39.000 -0.075 0.000 1.170 104 F HN 0.078 nan 8.300 nan 0.000 0.478 105 P HA 0.241 nan 4.420 nan 0.000 0.275 105 P C -0.761 176.604 177.300 0.108 0.000 1.228 105 P CA -0.238 62.959 63.100 0.163 0.000 0.786 105 P CB 0.969 32.702 31.700 0.056 0.000 0.927 106 L N 2.367 123.656 121.223 0.110 0.000 2.464 106 L HA 0.181 4.521 4.340 0.000 0.000 0.264 106 L C 1.767 178.674 176.870 0.060 0.000 1.199 106 L CA -0.369 54.497 54.840 0.043 0.000 0.818 106 L CB 0.100 42.158 42.059 -0.001 0.000 1.102 106 L HN 0.304 nan 8.230 nan 0.000 0.473 107 K N -0.057 120.402 120.400 0.099 0.000 2.335 107 K HA 0.108 4.428 4.320 0.000 0.000 0.195 107 K C 0.832 177.555 176.600 0.204 0.000 1.058 107 K CA 0.384 56.742 56.287 0.119 0.000 0.988 107 K CB 0.088 32.644 32.500 0.093 0.000 0.880 107 K HN 0.860 nan 8.250 nan 0.000 0.513 108 T N 0.645 115.338 114.554 0.231 0.000 2.726 108 T HA 0.274 4.624 4.350 0.000 0.000 0.294 108 T C 0.092 174.917 174.700 0.209 0.000 1.013 108 T CA -0.430 61.848 62.100 0.297 0.000 0.996 108 T CB 0.678 69.743 68.868 0.329 0.000 1.016 108 T HN -0.306 nan 8.240 nan 0.000 0.529 109 K N 2.665 123.195 120.400 0.217 0.000 2.449 109 K HA 0.393 4.713 4.320 0.000 0.000 0.257 109 K C -0.148 176.578 176.600 0.210 0.000 0.989 109 K CA -0.643 55.732 56.287 0.146 0.000 0.916 109 K CB 1.193 33.771 32.500 0.130 0.000 1.136 109 K HN 0.803 nan 8.250 nan 0.000 0.439 110 Q N 0.505 120.430 119.800 0.208 0.000 2.626 110 Q HA 0.366 4.706 4.340 0.000 0.000 0.300 110 Q C -1.271 174.883 176.000 0.257 0.000 0.988 110 Q CA -0.757 55.196 55.803 0.249 0.000 0.761 110 Q CB 1.289 30.205 28.738 0.297 0.000 1.494 110 Q HN 0.221 nan 8.270 nan 0.000 0.439 111 D N 1.023 121.595 120.400 0.286 0.000 2.468 111 D HA 0.135 4.775 4.640 0.000 0.000 0.218 111 D C 0.155 176.691 176.300 0.393 0.000 1.155 111 D CA -0.227 53.963 54.000 0.318 0.000 0.924 111 D CB -0.151 40.849 40.800 0.334 0.000 1.029 111 D HN 0.479 nan 8.370 nan 0.000 0.515 112 Y N 2.317 122.745 120.300 0.213 0.000 2.224 112 Y HA -0.207 4.343 4.550 0.000 0.000 0.289 112 Y C 2.303 178.335 175.900 0.221 0.000 1.146 112 Y CA 1.407 59.634 58.100 0.211 0.000 1.182 112 Y CB -0.082 38.493 38.460 0.191 0.000 0.983 112 Y HN 0.294 nan 8.280 nan 0.000 0.524 113 S N -0.505 115.345 115.700 0.248 0.000 2.356 113 S HA -0.221 4.249 4.470 0.000 0.000 0.223 113 S C 1.907 176.651 174.600 0.239 0.000 1.032 113 S CA 1.450 59.761 58.200 0.186 0.000 1.005 113 S CB -0.726 62.595 63.200 0.201 0.000 0.867 113 S HN 0.556 nan 8.310 nan 0.000 0.449 114 F N 1.276 121.342 119.950 0.194 0.000 2.113 114 F HA -0.141 4.386 4.527 0.000 0.000 0.297 114 F C 2.526 178.381 175.800 0.091 0.000 1.103 114 F CA 1.235 59.363 58.000 0.212 0.000 1.248 114 F CB -0.609 38.504 39.000 0.189 0.000 0.999 114 F HN 0.227 nan 8.300 nan 0.000 0.475 115 C N 0.065 119.512 119.300 0.245 0.000 2.413 115 C HA -0.165 4.295 4.460 0.000 0.000 0.277 115 C C 2.648 177.594 174.990 -0.074 0.000 1.265 115 C CA 0.640 59.716 59.018 0.097 0.000 1.752 115 C CB -1.330 26.503 27.740 0.154 0.000 1.998 115 C HN 0.469 nan 8.230 nan 0.000 0.489 116 L N -1.607 119.551 121.223 -0.109 0.000 2.049 116 L HA 0.167 4.507 4.340 0.000 0.000 0.203 116 L C 0.701 177.603 176.870 0.053 0.000 1.074 116 L CA 1.664 56.447 54.840 -0.095 0.000 0.749 116 L CB -0.776 41.188 42.059 -0.157 0.000 0.907 116 L HN 0.256 nan 8.230 nan 0.000 0.439 117 F N 0.148 120.016 119.950 -0.136 0.000 2.371 117 F HA 0.314 4.841 4.527 0.000 0.000 0.343 117 F C 0.061 175.689 175.800 -0.288 0.000 1.150 117 F CA -1.010 56.909 58.000 -0.136 0.000 1.220 117 F CB 0.162 39.165 39.000 0.005 0.000 1.475 117 F HN -0.040 nan 8.300 nan 0.000 0.521 118 S N 3.508 118.740 115.700 -0.780 0.000 2.062 118 S HA 0.311 4.781 4.470 0.000 0.000 0.163 118 S C -2.509 171.229 174.600 -1.435 0.000 1.612 118 S CA -1.146 56.190 58.200 -1.440 0.000 1.251 118 S CB 0.394 62.640 63.200 -1.590 0.000 1.174 118 S HN 0.376 nan 8.310 nan 0.000 0.428 119 P HA 0.207 nan 4.420 nan 0.000 0.249 119 P C -0.864 176.232 177.300 -0.340 0.000 1.686 119 P CA -0.083 62.608 63.100 -0.681 0.000 0.873 119 P CB -1.209 30.098 31.700 -0.656 0.000 1.828 120 F N -3.998 115.822 119.950 -0.217 0.000 2.626 120 F HA 0.429 4.956 4.527 0.000 0.000 0.311 120 F C 0.782 176.541 175.800 -0.069 0.000 1.088 120 F CA -1.372 56.568 58.000 -0.101 0.000 0.949 120 F CB 0.342 39.306 39.000 -0.059 0.000 1.322 120 F HN -0.412 nan 8.300 nan 0.000 0.461 121 V N -0.371 119.603 119.914 0.100 0.000 2.426 121 V HA 0.033 4.154 4.120 0.000 0.000 0.242 121 V C -0.478 175.545 176.094 -0.119 0.000 1.036 121 V CA 0.984 63.177 62.300 -0.178 0.000 1.044 121 V CB -0.340 31.236 31.823 -0.411 0.000 0.688 121 V HN 0.686 nan 8.190 nan 0.000 0.462 122 Y N -0.634 119.927 120.300 0.436 0.000 2.562 122 Y HA 0.682 5.232 4.550 0.000 0.000 0.343 122 Y C -0.337 175.967 175.900 0.673 0.000 1.025 122 Y CA -1.857 56.519 58.100 0.460 0.000 1.082 122 Y CB 1.521 40.125 38.460 0.241 0.000 1.264 122 Y HN 0.275 nan 8.280 nan 0.000 0.478 123 Y N -1.511 119.122 120.300 0.555 0.000 2.655 123 Y HA 0.815 5.365 4.550 0.000 0.000 0.336 123 Y C -1.810 174.305 175.900 0.358 0.000 1.154 123 Y CA -1.822 56.526 58.100 0.413 0.000 1.055 123 Y CB 1.730 40.346 38.460 0.260 0.000 1.295 123 Y HN 0.432 nan 8.280 nan 0.000 0.465 124 K N 1.610 122.156 120.400 0.244 0.000 2.525 124 K HA 0.714 5.034 4.320 0.000 0.000 0.254 124 K C -1.739 175.024 176.600 0.272 0.000 0.934 124 K CA -0.191 56.140 56.287 0.073 0.000 0.802 124 K CB 2.130 34.648 32.500 0.030 0.000 1.295 124 K HN 1.239 nan 8.250 nan 0.000 0.433 125 C N -0.564 118.976 119.300 0.400 0.000 3.231 125 C HA 0.563 5.023 4.460 0.000 0.000 0.343 125 C C -1.684 173.670 174.990 0.606 0.000 1.349 125 C CA -0.985 58.313 59.018 0.467 0.000 1.209 125 C CB 1.259 29.307 27.740 0.514 0.000 1.475 125 C HN 0.729 nan 8.230 nan 0.000 0.460 126 D N 0.549 121.178 120.400 0.382 0.000 2.198 126 D HA 0.740 5.380 4.640 0.000 0.000 0.247 126 D C -0.979 175.369 176.300 0.079 0.000 1.010 126 D CA -0.066 54.122 54.000 0.314 0.000 0.880 126 D CB 1.889 42.811 40.800 0.203 0.000 1.209 126 D HN 0.678 nan 8.370 nan 0.000 0.451 127 L N 1.567 122.731 121.223 -0.099 0.000 2.322 127 L HA 0.372 4.712 4.340 0.000 0.000 0.281 127 L C -0.402 176.312 176.870 -0.260 0.000 1.014 127 L CA -0.491 54.149 54.840 -0.333 0.000 0.815 127 L CB 1.579 43.204 42.059 -0.724 0.000 1.247 127 L HN 0.346 nan 8.230 nan 0.000 0.421 128 E N 4.133 124.157 120.200 -0.293 0.000 2.129 128 E HA 0.553 4.903 4.350 0.000 0.000 0.268 128 E C -1.760 174.614 176.600 -0.377 0.000 0.900 128 E CA -0.685 55.538 56.400 -0.295 0.000 0.755 128 E CB 1.413 30.980 29.700 -0.220 0.000 1.117 128 E HN 0.430 nan 8.360 nan 0.000 0.410 129 V N 4.027 123.612 119.914 -0.549 0.000 2.483 129 V HA 0.426 4.546 4.120 0.000 0.000 0.295 129 V C -0.195 175.564 176.094 -0.558 0.000 1.035 129 V CA -0.603 61.345 62.300 -0.586 0.000 0.896 129 V CB 1.823 33.207 31.823 -0.731 0.000 0.986 129 V HN 0.794 nan 8.190 nan 0.000 0.447 130 T N 5.943 120.340 114.554 -0.261 0.000 2.840 130 T HA 0.530 4.880 4.350 0.000 0.000 0.287 130 T C -0.818 173.888 174.700 0.009 0.000 0.991 130 T CA -0.441 61.568 62.100 -0.152 0.000 0.964 130 T CB 1.244 70.020 68.868 -0.154 0.000 0.954 130 T HN 0.189 nan 8.240 nan 0.000 0.438 131 L N 3.168 124.387 121.223 -0.008 0.000 2.272 131 L HA 0.436 4.776 4.340 0.000 0.000 0.284 131 L C 0.495 177.389 176.870 0.041 0.000 1.045 131 L CA -0.193 54.675 54.840 0.047 0.000 0.842 131 L CB 0.753 42.775 42.059 -0.062 0.000 1.224 131 L HN 0.606 nan 8.230 nan 0.000 0.430 132 S N 5.607 121.402 115.700 0.160 0.000 2.543 132 S HA 0.396 4.866 4.470 0.000 0.000 0.299 132 S C -2.283 172.404 174.600 0.144 0.000 1.125 132 S CA -1.084 57.194 58.200 0.131 0.000 1.098 132 S CB 0.532 63.868 63.200 0.226 0.000 1.063 132 S HN 0.338 nan 8.310 nan 0.000 0.493 133 P HA 0.041 nan 4.420 nan 0.000 0.265 133 P C -0.058 177.262 177.300 0.032 0.000 1.193 133 P CA 0.083 63.056 63.100 -0.213 0.000 0.765 133 P CB 0.193 31.413 31.700 -0.801 0.000 0.823 134 H N -0.582 118.458 119.070 -0.051 0.000 2.592 134 H HA 0.135 4.691 4.556 0.000 0.000 0.291 134 H C 0.535 175.855 175.328 -0.012 0.000 1.052 134 H CA -0.145 55.894 56.048 -0.015 0.000 1.175 134 H CB 0.321 30.085 29.762 0.003 0.000 1.378 134 H HN 0.292 nan 8.280 nan 0.000 0.576 135 T N 0.371 114.968 114.554 0.073 0.000 2.887 135 T HA 0.211 4.561 4.350 0.000 0.000 0.288 135 T C 0.442 175.159 174.700 0.029 0.000 1.021 135 T CA -0.824 61.311 62.100 0.058 0.000 1.000 135 T CB 1.341 70.261 68.868 0.087 0.000 1.034 135 T HN 0.225 nan 8.240 nan 0.000 0.467 136 S N 2.023 117.741 115.700 0.031 0.000 2.525 136 S HA 0.616 5.086 4.470 0.000 0.000 0.242 136 S C 0.423 175.038 174.600 0.026 0.000 1.164 136 S CA -0.318 57.892 58.200 0.018 0.000 1.154 136 S CB 0.026 63.232 63.200 0.010 0.000 0.875 136 S HN 0.980 nan 8.310 nan 0.000 0.482 137 G N 0.440 109.264 108.800 0.040 0.000 2.866 137 G HA2 0.720 4.680 3.960 0.000 0.000 0.289 137 G HA3 0.720 4.680 3.960 0.000 0.000 0.289 137 G C -0.681 174.257 174.900 0.063 0.000 1.396 137 G CA -0.518 44.609 45.100 0.045 0.000 0.848 137 G HN 0.661 nan 8.290 nan 0.000 0.515 138 A N -0.038 122.818 122.820 0.059 0.000 2.477 138 A HA 0.545 4.865 4.320 0.000 0.000 0.246 138 A C -0.081 177.576 177.584 0.122 0.000 1.078 138 A CA 0.051 52.129 52.037 0.067 0.000 0.770 138 A CB -0.006 19.015 19.000 0.035 0.000 1.011 138 A HN 0.837 nan 8.150 nan 0.000 0.494 139 H N 0.894 119.958 119.070 -0.011 0.000 2.806 139 H HA 0.559 5.115 4.556 0.000 0.000 0.367 139 H C -0.376 174.927 175.328 -0.041 0.000 1.136 139 H CA 0.049 56.090 56.048 -0.011 0.000 1.178 139 H CB 1.974 31.726 29.762 -0.018 0.000 1.718 139 H HN 0.851 nan 8.280 nan 0.000 0.540 140 G N 3.515 112.073 108.800 -0.403 0.000 2.530 140 G HA2 0.502 4.462 3.960 0.000 0.000 0.316 140 G HA3 0.502 4.462 3.960 0.000 0.000 0.316 140 G C -1.858 172.894 174.900 -0.247 0.000 1.298 140 G CA -0.438 44.526 45.100 -0.227 0.000 0.948 140 G HN 0.363 nan 8.290 nan 0.000 0.486 141 L N 2.185 123.354 121.223 -0.090 0.000 2.493 141 L HA 0.702 5.043 4.340 0.000 0.000 0.265 141 L C -1.503 175.522 176.870 0.258 0.000 0.954 141 L CA -1.006 53.850 54.840 0.027 0.000 0.844 141 L CB 2.174 44.189 42.059 -0.073 0.000 1.302 141 L HN 0.505 nan 8.230 nan 0.000 0.405 142 L N 5.830 127.242 121.223 0.315 0.000 2.333 142 L HA 0.886 5.227 4.340 0.000 0.000 0.280 142 L C -1.387 175.634 176.870 0.251 0.000 1.004 142 L CA -0.309 54.721 54.840 0.316 0.000 0.820 142 L CB 1.920 44.063 42.059 0.141 0.000 1.247 142 L HN 0.366 nan 8.230 nan 0.000 0.416 143 V N 4.666 124.705 119.914 0.209 0.000 2.735 143 V HA 0.649 4.769 4.120 0.000 0.000 0.310 143 V C -0.538 175.606 176.094 0.083 0.000 1.061 143 V CA -0.781 61.639 62.300 0.201 0.000 0.913 143 V CB 1.856 33.843 31.823 0.274 0.000 1.005 143 V HN 0.815 nan 8.190 nan 0.000 0.428 144 R N 2.555 123.091 120.500 0.061 0.000 2.439 144 R HA 0.479 4.819 4.340 0.000 0.000 0.310 144 R C -1.892 174.480 176.300 0.121 0.000 0.955 144 R CA -0.474 55.651 56.100 0.042 0.000 0.853 144 R CB 1.301 31.584 30.300 -0.029 0.000 1.171 144 R HN 0.770 nan 8.270 nan 0.000 0.449 145 W N 7.063 128.323 121.300 -0.067 0.000 2.361 145 W HA 0.469 5.129 4.660 0.000 0.000 0.314 145 W C -1.508 175.006 176.519 -0.009 0.000 1.041 145 W CA -0.727 56.589 57.345 -0.049 0.000 1.241 145 W CB 1.025 30.414 29.460 -0.118 0.000 1.279 145 W HN 0.583 nan 8.180 nan 0.000 0.436 146 C N 9.200 128.053 119.300 -0.744 0.000 2.298 146 C HA 0.471 4.931 4.460 0.000 0.000 0.323 146 C C -1.858 172.516 174.990 -1.027 0.000 1.284 146 C CA -1.620 56.971 59.018 -0.712 0.000 1.577 146 C CB 0.738 28.328 27.740 -0.248 0.000 2.249 146 C HN 0.459 nan 8.230 nan 0.000 0.497 147 P HA 0.036 nan 4.420 nan 0.000 0.266 147 P C 0.402 177.491 177.300 -0.350 0.000 1.195 147 P CA 0.448 63.111 63.100 -0.728 0.000 0.768 147 P CB 0.339 31.745 31.700 -0.491 0.000 0.838 148 T N 2.110 116.544 114.554 -0.200 0.000 2.923 148 T HA 0.239 4.589 4.350 0.000 0.000 0.304 148 T C 1.396 176.010 174.700 -0.142 0.000 1.044 148 T CA 1.623 63.639 62.100 -0.141 0.000 1.141 148 T CB -1.017 67.774 68.868 -0.129 0.000 1.023 148 T HN 0.829 nan 8.240 nan 0.000 0.533 149 G N 3.114 111.844 108.800 -0.116 0.000 2.159 149 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 149 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 149 G C 0.296 175.134 174.900 -0.103 0.000 0.977 149 G CA 0.832 45.871 45.100 -0.102 0.000 0.652 149 G HN 1.390 nan 8.290 nan 0.000 0.531 150 T N -2.267 112.213 114.554 -0.123 0.000 2.938 150 T HA 0.704 5.054 4.350 0.000 0.000 0.285 150 T C -2.790 171.848 174.700 -0.104 0.000 1.028 150 T CA -1.651 60.375 62.100 -0.124 0.000 1.005 150 T CB 2.022 70.789 68.868 -0.168 0.000 1.157 150 T HN -0.004 nan 8.240 nan 0.000 0.550 151 P HA 0.137 nan 4.420 nan 0.000 0.254 151 P C 0.261 177.500 177.300 -0.102 0.000 1.186 151 P CA 0.114 63.154 63.100 -0.100 0.000 0.868 151 P CB -0.415 31.215 31.700 -0.117 0.000 0.856 152 T N 0.167 114.708 114.554 -0.023 0.000 3.255 152 T HA 0.309 4.659 4.350 0.000 0.000 0.243 152 T C 0.229 174.986 174.700 0.095 0.000 1.057 152 T CA -0.626 61.550 62.100 0.128 0.000 1.121 152 T CB -0.317 68.730 68.868 0.298 0.000 1.104 152 T HN 0.192 nan 8.240 nan 0.000 0.571 153 K N 2.354 122.660 120.400 -0.156 0.000 3.098 153 K HA 0.279 4.599 4.320 0.000 0.000 0.170 153 K C -2.600 173.856 176.600 -0.241 0.000 1.106 153 K CA -1.505 54.715 56.287 -0.111 0.000 0.864 153 K CB 1.153 33.646 32.500 -0.012 0.000 1.047 153 K HN 0.094 nan 8.250 nan 0.000 0.609 154 P HA 0.047 nan 4.420 nan 0.000 0.225 154 P C 0.103 177.307 177.300 -0.159 0.000 1.768 154 P CA 0.032 62.851 63.100 -0.469 0.000 0.943 154 P CB 0.638 31.804 31.700 -0.891 0.000 1.936 155 T N -0.970 113.564 114.554 -0.033 0.000 3.035 155 T HA 0.007 4.357 4.350 0.000 0.000 0.259 155 T C 0.929 175.639 174.700 0.017 0.000 1.078 155 T CA 1.011 63.146 62.100 0.059 0.000 1.132 155 T CB 0.028 68.933 68.868 0.060 0.000 0.900 155 T HN 0.370 nan 8.240 nan 0.000 0.480 156 T N 1.319 115.860 114.554 -0.021 0.000 2.767 156 T HA 0.369 4.719 4.350 0.000 0.000 0.288 156 T C -0.423 174.258 174.700 -0.031 0.000 0.963 156 T CA -0.710 61.377 62.100 -0.022 0.000 1.019 156 T CB 1.208 70.060 68.868 -0.025 0.000 0.923 156 T HN 0.141 nan 8.240 nan 0.000 0.468 157 Q N 3.513 123.300 119.800 -0.022 0.000 2.307 157 Q HA 0.357 4.697 4.340 0.000 0.000 0.259 157 Q C 0.909 176.895 176.000 -0.023 0.000 0.998 157 Q CA -0.531 55.256 55.803 -0.028 0.000 0.923 157 Q CB 1.317 30.038 28.738 -0.028 0.000 1.196 157 Q HN 0.804 nan 8.270 nan 0.000 0.416 158 V N 4.517 124.414 119.914 -0.028 0.000 2.949 158 V HA 0.261 4.381 4.120 0.000 0.000 0.245 158 V C 0.134 176.226 176.094 -0.002 0.000 1.086 158 V CA 0.479 62.768 62.300 -0.018 0.000 1.097 158 V CB 0.284 32.090 31.823 -0.028 0.000 0.762 158 V HN 0.584 nan 8.190 nan 0.000 0.470 159 L N 2.339 123.560 121.223 -0.004 0.000 2.313 159 L HA 0.491 4.831 4.340 0.000 0.000 0.283 159 L C 0.036 176.927 176.870 0.036 0.000 1.013 159 L CA -0.727 54.124 54.840 0.020 0.000 0.816 159 L CB 1.237 43.297 42.059 0.001 0.000 1.236 159 L HN 0.317 nan 8.230 nan 0.000 0.419 160 H N 4.220 123.275 119.070 -0.024 0.000 3.034 160 H HA -0.085 4.471 4.556 0.000 0.000 0.324 160 H C 0.330 175.644 175.328 -0.023 0.000 1.015 160 H CA 0.946 56.981 56.048 -0.022 0.000 1.429 160 H CB 0.731 30.482 29.762 -0.018 0.000 1.429 160 H HN 0.758 nan 8.280 nan 0.000 0.585 161 E N 1.843 121.766 120.200 -0.463 0.000 3.070 161 E HA -0.153 4.197 4.350 0.000 0.000 0.285 161 E C -1.525 174.990 176.600 -0.142 0.000 0.972 161 E CA 0.825 57.033 56.400 -0.320 0.000 0.915 161 E CB -1.185 28.368 29.700 -0.245 0.000 1.466 161 E HN 0.353 nan 8.360 nan 0.000 0.432 162 V N 0.440 120.286 119.914 -0.112 0.000 2.638 162 V HA 0.452 4.572 4.120 0.000 0.000 0.306 162 V C 0.445 176.490 176.094 -0.081 0.000 1.052 162 V CA -0.341 61.907 62.300 -0.087 0.000 0.885 162 V CB 1.911 33.694 31.823 -0.067 0.000 0.999 162 V HN 0.194 nan 8.190 nan 0.000 0.424 163 S N 2.511 118.163 115.700 -0.080 0.000 2.559 163 S HA -0.012 4.458 4.470 0.000 0.000 0.282 163 S C 1.563 176.132 174.600 -0.052 0.000 1.336 163 S CA 0.466 58.635 58.200 -0.051 0.000 1.037 163 S CB 0.764 63.937 63.200 -0.046 0.000 0.853 163 S HN 1.277 nan 8.310 nan 0.000 0.523 164 S N 4.184 119.867 115.700 -0.028 0.000 2.562 164 S HA 0.101 4.571 4.470 0.000 0.000 0.221 164 S C 1.569 176.102 174.600 -0.112 0.000 0.975 164 S CA 0.119 58.288 58.200 -0.052 0.000 0.918 164 S CB -0.319 62.870 63.200 -0.018 0.000 0.772 164 S HN 0.704 nan 8.310 nan 0.000 0.531 165 L N 0.769 121.928 121.223 -0.107 0.000 2.209 165 L HA 0.199 4.539 4.340 0.000 0.000 0.207 165 L C 1.834 178.623 176.870 -0.135 0.000 1.094 165 L CA 0.640 55.377 54.840 -0.171 0.000 0.790 165 L CB -0.344 41.647 42.059 -0.112 0.000 0.932 165 L HN 0.313 nan 8.230 nan 0.000 0.447 166 S N 0.283 115.919 115.700 -0.108 0.000 2.849 166 S HA 0.084 4.554 4.470 0.000 0.000 0.244 166 S C -0.048 174.496 174.600 -0.094 0.000 1.297 166 S CA -0.348 57.788 58.200 -0.106 0.000 1.241 166 S CB -0.595 62.529 63.200 -0.128 0.000 0.958 166 S HN 0.400 nan 8.310 nan 0.000 0.489 167 E N -0.624 119.516 120.200 -0.099 0.000 2.343 167 E HA 0.824 5.174 4.350 0.000 0.000 0.270 167 E C 0.370 176.917 176.600 -0.089 0.000 0.895 167 E CA -0.351 55.997 56.400 -0.087 0.000 0.767 167 E CB 1.235 30.880 29.700 -0.091 0.000 1.248 167 E HN 0.126 nan 8.360 nan 0.000 0.440 168 G N 1.738 110.495 108.800 -0.072 0.000 2.358 168 G HA2 -0.153 3.808 3.960 0.000 0.000 0.198 168 G HA3 -0.153 3.808 3.960 0.000 0.000 0.198 168 G C 0.072 174.940 174.900 -0.052 0.000 1.220 168 G CA 0.024 45.083 45.100 -0.069 0.000 1.187 168 G HN 0.855 nan 8.290 nan 0.000 0.544 169 R N -1.048 119.422 120.500 -0.051 0.000 2.517 169 R HA 0.183 4.524 4.340 0.000 0.000 0.228 169 R C 0.215 176.495 176.300 -0.033 0.000 0.950 169 R CA 1.086 57.165 56.100 -0.035 0.000 1.314 169 R CB -0.134 30.146 30.300 -0.033 0.000 1.739 169 R HN 0.663 nan 8.270 nan 0.000 0.481 170 T N 4.552 119.072 114.554 -0.057 0.000 2.928 170 T HA 0.173 4.523 4.350 0.000 0.000 0.305 170 T C -2.598 172.087 174.700 -0.025 0.000 1.035 170 T CA -0.583 61.478 62.100 -0.065 0.000 1.145 170 T CB 1.124 69.920 68.868 -0.120 0.000 0.963 170 T HN 0.093 nan 8.240 nan 0.000 0.545 171 P HA 0.015 nan 4.420 nan 0.000 0.258 171 P C -0.286 177.029 177.300 0.024 0.000 1.172 171 P CA 0.190 63.332 63.100 0.071 0.000 0.762 171 P CB 0.151 31.988 31.700 0.228 0.000 0.764 172 Q N 1.818 121.611 119.800 -0.012 0.000 2.375 172 Q HA 0.676 5.016 4.340 0.000 0.000 0.271 172 Q C -1.514 174.474 176.000 -0.020 0.000 1.074 172 Q CA -1.145 54.647 55.803 -0.018 0.000 0.808 172 Q CB 1.780 30.502 28.738 -0.026 0.000 1.327 172 Q HN 0.087 nan 8.270 nan 0.000 0.441 173 V N 2.407 122.318 119.914 -0.005 0.000 2.604 173 V HA 0.536 4.656 4.120 0.000 0.000 0.305 173 V C -1.530 174.666 176.094 0.170 0.000 1.043 173 V CA -0.798 61.518 62.300 0.027 0.000 0.888 173 V CB 1.543 33.319 31.823 -0.079 0.000 0.995 173 V HN 0.812 nan 8.190 nan 0.000 0.429 174 Y N 2.414 122.714 120.300 -0.000 0.000 2.396 174 Y HA 0.680 5.230 4.550 0.000 0.000 0.332 174 Y C -0.366 175.541 175.900 0.012 0.000 1.034 174 Y CA -0.505 57.601 58.100 0.009 0.000 1.057 174 Y CB 2.200 40.662 38.460 0.002 0.000 1.220 174 Y HN 0.648 nan 8.280 nan 0.000 0.440 175 S N 3.812 119.242 115.700 -0.451 0.000 2.536 175 S HA 0.948 5.419 4.470 0.000 0.000 0.298 175 S C -1.306 172.867 174.600 -0.711 0.000 1.083 175 S CA 0.148 58.082 58.200 -0.443 0.000 0.995 175 S CB 1.154 64.250 63.200 -0.173 0.000 1.058 175 S HN 1.554 nan 8.310 nan 0.000 0.488 176 A N 2.235 124.754 122.820 -0.502 0.000 1.246 176 A HA 0.534 4.854 4.320 0.000 0.000 0.216 176 A C -0.264 177.204 177.584 -0.193 0.000 1.117 176 A CA -0.206 51.616 52.037 -0.358 0.000 0.895 176 A CB -0.608 18.098 19.000 -0.490 0.000 0.766 176 A HN 1.458 nan 8.150 nan 0.000 0.413 177 G N 2.080 110.816 108.800 -0.106 0.000 2.703 177 G HA2 0.733 4.694 3.960 0.000 0.000 0.294 177 G HA3 0.733 4.694 3.960 0.000 0.000 0.294 177 G C -1.752 173.130 174.900 -0.030 0.000 1.451 177 G CA -0.324 44.743 45.100 -0.055 0.000 0.869 177 G HN 0.313 nan 8.290 nan 0.000 0.516 178 P HA 0.043 nan 4.420 nan 0.000 0.219 178 P C 1.314 178.610 177.300 -0.007 0.000 1.150 178 P CA 1.330 64.427 63.100 -0.005 0.000 0.814 178 P CB 0.349 32.048 31.700 -0.000 0.000 0.787 179 G N 0.276 109.069 108.800 -0.012 0.000 3.702 179 G HA2 0.217 4.177 3.960 0.000 0.000 0.288 179 G HA3 0.217 4.177 3.960 0.000 0.000 0.288 179 G C 0.475 175.365 174.900 -0.017 0.000 1.193 179 G CA 0.045 45.138 45.100 -0.011 0.000 0.952 179 G HN 0.391 nan 8.290 nan 0.000 0.544 180 T N -3.550 110.991 114.554 -0.021 0.000 2.884 180 T HA 0.469 4.819 4.350 0.000 0.000 0.277 180 T C 1.061 175.749 174.700 -0.020 0.000 0.976 180 T CA -0.330 61.754 62.100 -0.027 0.000 0.956 180 T CB 1.790 70.631 68.868 -0.044 0.000 1.113 180 T HN -0.162 nan 8.240 nan 0.000 0.554 181 S N 0.142 115.828 115.700 -0.023 0.000 2.572 181 S HA 0.269 4.739 4.470 0.000 0.000 0.228 181 S C 1.201 175.786 174.600 -0.025 0.000 0.963 181 S CA -0.169 58.017 58.200 -0.023 0.000 0.939 181 S CB -1.106 62.078 63.200 -0.028 0.000 0.804 181 S HN 0.896 nan 8.310 nan 0.000 0.480 182 N N 0.205 118.893 118.700 -0.020 0.000 2.624 182 N HA -0.218 4.522 4.740 0.000 0.000 0.222 182 N C -0.171 175.317 175.510 -0.038 0.000 0.908 182 N CA 1.523 54.564 53.050 -0.016 0.000 1.919 182 N CB -0.618 37.855 38.487 -0.023 0.000 0.893 182 N HN 0.479 nan 8.380 nan 0.000 0.549 183 Q N 0.857 120.630 119.800 -0.046 0.000 2.317 183 Q HA 0.617 4.957 4.340 0.000 0.000 0.229 183 Q C -0.245 175.735 176.000 -0.033 0.000 0.984 183 Q CA 0.175 55.948 55.803 -0.051 0.000 0.911 183 Q CB 1.518 30.223 28.738 -0.056 0.000 1.217 183 Q HN 0.311 nan 8.270 nan 0.000 0.501 184 I N 0.391 120.946 120.570 -0.025 0.000 2.582 184 I HA 0.352 4.522 4.170 0.000 0.000 0.292 184 I C -0.688 175.422 176.117 -0.011 0.000 1.066 184 I CA -0.603 60.712 61.300 0.025 0.000 1.053 184 I CB 2.296 40.350 38.000 0.090 0.000 1.241 184 I HN 0.455 nan 8.210 nan 0.000 0.421 185 S N 5.321 121.025 115.700 0.006 0.000 2.536 185 S HA 0.898 5.368 4.470 0.000 0.000 0.287 185 S C -1.117 173.503 174.600 0.034 0.000 1.101 185 S CA -0.446 57.695 58.200 -0.097 0.000 0.950 185 S CB 1.867 65.020 63.200 -0.078 0.000 1.056 185 S HN 0.497 nan 8.310 nan 0.000 0.481 186 F N 0.367 120.268 119.950 -0.081 0.000 2.770 186 F HA 0.770 5.297 4.527 0.000 0.000 0.313 186 F C -1.769 173.946 175.800 -0.142 0.000 1.154 186 F CA -1.075 56.863 58.000 -0.104 0.000 0.923 186 F CB 0.605 39.543 39.000 -0.104 0.000 1.301 186 F HN 0.369 nan 8.300 nan 0.000 0.449 187 V N 2.383 122.357 119.914 0.100 0.000 2.656 187 V HA 0.831 4.951 4.120 0.000 0.000 0.307 187 V C -1.609 174.460 176.094 -0.042 0.000 1.051 187 V CA -0.790 61.490 62.300 -0.034 0.000 0.893 187 V CB 1.992 33.789 31.823 -0.044 0.000 0.999 187 V HN 0.895 nan 8.190 nan 0.000 0.426 188 V N 9.172 129.004 119.914 -0.136 0.000 2.513 188 V HA 0.549 4.669 4.120 0.000 0.000 0.299 188 V C -1.699 174.376 176.094 -0.032 0.000 1.035 188 V CA -1.689 60.432 62.300 -0.297 0.000 0.889 188 V CB 2.303 33.787 31.823 -0.566 0.000 0.988 188 V HN 0.908 nan 8.190 nan 0.000 0.440 189 P HA -0.062 nan 4.420 nan 0.000 0.217 189 P C -1.183 176.341 177.300 0.372 0.000 1.235 189 P CA 0.701 63.918 63.100 0.194 0.000 0.726 189 P CB 0.217 32.030 31.700 0.188 0.000 0.664 190 Y N 0.289 120.726 120.300 0.229 0.000 2.287 190 Y HA 0.295 4.845 4.550 0.000 0.000 0.321 190 Y C -0.001 175.946 175.900 0.077 0.000 1.173 190 Y CA -0.595 57.589 58.100 0.139 0.000 1.124 190 Y CB 0.403 38.926 38.460 0.106 0.000 1.201 190 Y HN 0.163 nan 8.280 nan 0.000 0.421 191 N N 2.316 120.790 118.700 -0.377 0.000 2.159 191 N HA 0.072 4.812 4.740 0.000 0.000 0.217 191 N C 0.033 175.353 175.510 -0.317 0.000 1.223 191 N CA -0.046 52.898 53.050 -0.176 0.000 0.896 191 N CB 0.727 39.241 38.487 0.044 0.000 1.064 191 N HN 0.349 nan 8.380 nan 0.000 0.518 192 S N 2.319 117.627 115.700 -0.653 0.000 2.562 192 S HA 0.199 4.669 4.470 0.000 0.000 0.281 192 S C -1.385 173.083 174.600 -0.220 0.000 1.333 192 S CA -0.876 57.053 58.200 -0.453 0.000 1.052 192 S CB 0.937 63.777 63.200 -0.601 0.000 0.884 192 S HN 0.037 nan 8.310 nan 0.000 0.506 193 P HA 0.100 nan 4.420 nan 0.000 0.239 193 P C -0.201 177.072 177.300 -0.044 0.000 1.184 193 P CA 0.471 63.530 63.100 -0.068 0.000 0.760 193 P CB -0.070 31.589 31.700 -0.068 0.000 0.884 194 L N -0.423 120.765 121.223 -0.059 0.000 2.326 194 L HA 0.184 4.524 4.340 0.000 0.000 0.278 194 L C 1.835 178.731 176.870 0.044 0.000 1.092 194 L CA -0.299 54.516 54.840 -0.043 0.000 0.810 194 L CB 0.844 42.847 42.059 -0.093 0.000 1.153 194 L HN -0.153 nan 8.230 nan 0.000 0.439 195 S N 1.657 117.330 115.700 -0.045 0.000 2.370 195 S HA -0.053 4.417 4.470 0.000 0.000 0.226 195 S C 0.446 174.943 174.600 -0.173 0.000 1.033 195 S CA 0.850 58.987 58.200 -0.105 0.000 1.011 195 S CB 0.180 63.277 63.200 -0.171 0.000 0.852 195 S HN 0.419 nan 8.310 nan 0.000 0.457 196 V N 0.721 120.527 119.914 -0.180 0.000 3.049 196 V HA 0.470 4.590 4.120 0.000 0.000 0.309 196 V C -1.675 174.371 176.094 -0.081 0.000 1.148 196 V CA -0.917 61.265 62.300 -0.196 0.000 0.990 196 V CB 2.125 33.684 31.823 -0.440 0.000 1.039 196 V HN 0.093 nan 8.190 nan 0.000 0.430 197 L N 5.673 126.865 121.223 -0.051 0.000 2.307 197 L HA 0.607 4.947 4.340 0.000 0.000 0.284 197 L C -2.410 174.619 176.870 0.265 0.000 1.023 197 L CA -2.047 52.774 54.840 -0.032 0.000 0.810 197 L CB 1.575 43.404 42.059 -0.383 0.000 1.231 197 L HN 0.405 nan 8.230 nan 0.000 0.423 198 P HA 0.087 nan 4.420 nan 0.000 0.267 198 P C -0.185 177.401 177.300 0.477 0.000 1.209 198 P CA 0.032 63.390 63.100 0.430 0.000 0.763 198 P CB 0.826 32.735 31.700 0.350 0.000 0.816 199 A N 3.654 126.783 122.820 0.516 0.000 1.975 199 A HA 0.004 4.324 4.320 0.000 0.000 0.215 199 A C 1.481 179.238 177.584 0.288 0.000 1.170 199 A CA 1.570 53.913 52.037 0.510 0.000 0.656 199 A CB -0.479 18.739 19.000 0.364 0.000 0.821 199 A HN 0.384 nan 8.150 nan 0.000 0.449 200 V N -3.279 116.760 119.914 0.208 0.000 3.264 200 V HA 0.221 4.341 4.120 0.000 0.000 0.217 200 V C 0.680 176.983 176.094 0.348 0.000 1.236 200 V CA 0.143 62.562 62.300 0.199 0.000 1.287 200 V CB -0.160 31.707 31.823 0.072 0.000 1.241 200 V HN 0.685 nan 8.190 nan 0.000 0.518 201 W N -0.104 121.246 121.300 0.083 0.000 2.992 201 W HA 0.594 5.254 4.660 0.000 0.000 0.342 201 W C -2.157 174.472 176.519 0.183 0.000 1.176 201 W CA -0.627 56.787 57.345 0.114 0.000 1.118 201 W CB 2.249 31.737 29.460 0.047 0.000 1.457 201 W HN 0.171 nan 8.180 nan 0.000 0.573 202 Y N 3.839 123.907 120.300 -0.386 0.000 2.344 202 Y HA 0.264 4.814 4.550 0.000 0.000 0.328 202 Y C -1.073 174.484 175.900 -0.572 0.000 1.067 202 Y CA -0.653 57.270 58.100 -0.295 0.000 1.247 202 Y CB 0.367 38.724 38.460 -0.172 0.000 1.113 202 Y HN 0.386 nan 8.280 nan 0.000 0.465 203 N N 3.956 122.243 118.700 -0.689 0.000 2.549 203 N HA 0.527 5.267 4.740 0.000 0.000 0.267 203 N C -0.312 174.741 175.510 -0.761 0.000 1.182 203 N CA 1.052 53.816 53.050 -0.476 0.000 1.019 203 N CB 0.265 38.719 38.487 -0.054 0.000 1.380 203 N HN 0.950 nan 8.380 nan 0.000 0.505 204 G N 0.866 109.148 108.800 -0.862 0.000 2.355 204 G HA2 0.123 4.083 3.960 0.000 0.000 0.296 204 G HA3 0.123 4.083 3.960 0.000 0.000 0.296 204 G C -1.309 173.345 174.900 -0.411 0.000 1.507 204 G CA -0.764 43.900 45.100 -0.726 0.000 0.823 204 G HN 0.372 nan 8.290 nan 0.000 0.569 205 H N -0.202 118.894 119.070 0.043 0.000 2.584 205 H HA 0.474 5.030 4.556 0.000 0.000 0.299 205 H C 0.547 175.966 175.328 0.151 0.000 1.548 205 H CA -0.205 55.890 56.048 0.079 0.000 1.544 205 H CB 1.106 30.900 29.762 0.053 0.000 1.732 205 H HN 0.426 nan 8.280 nan 0.000 0.813 206 K N -0.588 119.953 120.400 0.236 0.000 2.358 206 K HA 0.184 4.504 4.320 0.000 0.000 0.197 206 K C 0.124 176.742 176.600 0.031 0.000 1.025 206 K CA 0.256 56.604 56.287 0.101 0.000 1.104 206 K CB 0.694 33.217 32.500 0.038 0.000 0.855 206 K HN 0.383 nan 8.250 nan 0.000 0.531 207 R N -1.877 118.668 120.500 0.075 0.000 2.844 207 R HA 0.273 4.613 4.340 0.000 0.000 0.264 207 R C -0.254 176.168 176.300 0.204 0.000 1.077 207 R CA -0.908 55.158 56.100 -0.057 0.000 0.953 207 R CB -0.110 30.097 30.300 -0.154 0.000 1.272 207 R HN -0.203 nan 8.270 nan 0.000 0.447 208 F N 0.984 120.962 119.950 0.047 0.000 2.456 208 F HA -0.004 4.523 4.527 0.000 0.000 0.298 208 F C 1.687 177.508 175.800 0.036 0.000 1.104 208 F CA 0.482 58.508 58.000 0.043 0.000 1.435 208 F CB -0.526 38.490 39.000 0.025 0.000 1.078 208 F HN 0.488 nan 8.300 nan 0.000 0.546 209 D N -0.020 120.484 120.400 0.173 0.000 2.218 209 D HA -0.182 4.459 4.640 0.000 0.000 0.204 209 D C 0.778 177.103 176.300 0.042 0.000 0.976 209 D CA 0.865 54.909 54.000 0.074 0.000 0.853 209 D CB -0.216 40.587 40.800 0.006 0.000 0.939 209 D HN 0.158 nan 8.370 nan 0.000 0.481 210 N N 0.071 118.816 118.700 0.075 0.000 2.741 210 N HA -0.139 4.601 4.740 0.000 0.000 0.251 210 N C -0.807 174.440 175.510 -0.439 0.000 1.112 210 N CA 0.963 54.019 53.050 0.009 0.000 0.750 210 N CB -1.642 36.912 38.487 0.112 0.000 1.119 210 N HN 0.201 nan 8.380 nan 0.000 0.561 211 T N -0.570 113.830 114.554 -0.256 0.000 3.182 211 T HA 0.417 4.767 4.350 0.000 0.000 0.274 211 T C 1.259 175.787 174.700 -0.287 0.000 0.997 211 T CA -0.076 61.888 62.100 -0.227 0.000 1.082 211 T CB 0.344 69.151 68.868 -0.101 0.000 1.005 211 T HN 0.410 nan 8.240 nan 0.000 0.688 212 G N 2.199 110.734 108.800 -0.441 0.000 2.548 212 G HA2 0.169 4.129 3.960 0.000 0.000 0.243 212 G HA3 0.169 4.129 3.960 0.000 0.000 0.243 212 G C -0.186 174.698 174.900 -0.027 0.000 0.801 212 G CA -0.143 44.777 45.100 -0.300 0.000 0.977 212 G HN 0.897 nan 8.290 nan 0.000 0.363 213 D N -0.022 120.467 120.400 0.149 0.000 3.473 213 D HA -0.096 4.544 4.640 0.000 0.000 0.121 213 D C 0.494 176.910 176.300 0.193 0.000 0.800 213 D CA -0.271 53.826 54.000 0.160 0.000 2.009 213 D CB -1.032 39.821 40.800 0.089 0.000 0.933 213 D HN 0.498 nan 8.370 nan 0.000 0.900 214 L N 0.695 122.005 121.223 0.145 0.000 2.600 214 L HA 0.805 5.145 4.340 0.000 0.000 0.221 214 L C 2.066 178.668 176.870 -0.447 0.000 1.197 214 L CA 0.547 55.314 54.840 -0.122 0.000 0.838 214 L CB 0.270 42.250 42.059 -0.133 0.000 1.474 214 L HN 0.634 nan 8.230 nan 0.000 0.514 215 G N -0.336 107.842 108.800 -1.036 0.000 3.597 215 G HA2 -0.194 3.766 3.960 0.000 0.000 0.202 215 G HA3 -0.194 3.766 3.960 0.000 0.000 0.202 215 G C -0.095 174.478 174.900 -0.545 0.000 1.702 215 G CA -0.210 43.959 45.100 -1.553 0.000 1.354 215 G HN 0.398 nan 8.290 nan 0.000 0.609 216 I N 2.587 123.050 120.570 -0.178 0.000 2.428 216 I HA 0.647 4.817 4.170 0.000 0.000 0.296 216 I C 0.696 176.782 176.117 -0.052 0.000 0.985 216 I CA -0.407 60.871 61.300 -0.037 0.000 1.260 216 I CB 1.823 39.818 38.000 -0.009 0.000 1.389 216 I HN 0.585 nan 8.210 nan 0.000 0.484 217 A N 7.109 129.749 122.820 -0.301 0.000 2.306 217 A HA 0.717 5.037 4.320 0.000 0.000 0.314 217 A C -2.472 174.915 177.584 -0.327 0.000 1.164 217 A CA -1.692 49.926 52.037 -0.697 0.000 0.822 217 A CB 0.196 18.406 19.000 -1.316 0.000 1.130 217 A HN 0.438 nan 8.150 nan 0.000 0.496 218 P HA 0.056 nan 4.420 nan 0.000 0.264 218 P C -0.409 176.797 177.300 -0.156 0.000 1.193 218 P CA 0.238 63.247 63.100 -0.151 0.000 0.763 218 P CB 0.165 31.793 31.700 -0.119 0.000 0.810 219 N N 0.608 119.235 118.700 -0.121 0.000 2.738 219 N HA -0.135 4.605 4.740 0.000 0.000 0.249 219 N C -0.160 175.254 175.510 -0.160 0.000 1.047 219 N CA 1.259 54.235 53.050 -0.124 0.000 0.707 219 N CB -1.606 36.805 38.487 -0.127 0.000 0.937 219 N HN 0.564 nan 8.380 nan 0.000 0.545 220 S N -1.699 113.914 115.700 -0.145 0.000 2.588 220 S HA 0.254 4.724 4.470 0.000 0.000 0.245 220 S C 0.214 174.732 174.600 -0.136 0.000 1.021 220 S CA -0.389 57.708 58.200 -0.173 0.000 1.006 220 S CB 0.477 63.592 63.200 -0.142 0.000 0.830 220 S HN 0.420 nan 8.310 nan 0.000 0.468 221 D N -0.024 120.315 120.400 -0.103 0.000 2.564 221 D HA 0.478 5.118 4.640 0.000 0.000 0.273 221 D C -0.094 176.162 176.300 -0.073 0.000 1.192 221 D CA -1.018 52.995 54.000 0.023 0.000 1.080 221 D CB -0.017 40.835 40.800 0.086 0.000 1.160 221 D HN 0.078 nan 8.370 nan 0.000 0.607 222 F N -1.025 118.960 119.950 0.059 0.000 2.678 222 F HA 0.523 5.050 4.527 0.000 0.000 0.305 222 F C 0.902 176.859 175.800 0.261 0.000 1.090 222 F CA 0.543 58.613 58.000 0.118 0.000 1.272 222 F CB 0.969 40.064 39.000 0.159 0.000 1.060 222 F HN 0.743 nan 8.300 nan 0.000 0.576 223 G N 0.042 109.007 108.800 0.276 0.000 2.402 223 G HA2 0.060 4.021 3.960 0.000 0.000 0.666 223 G HA3 0.060 4.021 3.960 0.000 0.000 0.666 223 G C -0.781 174.160 174.900 0.068 0.000 1.402 223 G CA -1.223 43.948 45.100 0.117 0.000 0.920 223 G HN -0.118 nan 8.290 nan 0.000 0.651 224 T N 0.227 114.721 114.554 -0.100 0.000 2.913 224 T HA 0.632 4.982 4.350 0.000 0.000 0.287 224 T C -0.114 174.406 174.700 -0.300 0.000 1.008 224 T CA 0.028 61.983 62.100 -0.242 0.000 1.067 224 T CB 1.439 70.070 68.868 -0.395 0.000 0.996 224 T HN 0.812 nan 8.240 nan 0.000 0.513 225 L N 2.734 123.658 121.223 -0.498 0.000 2.376 225 L HA 0.576 4.916 4.340 0.000 0.000 0.275 225 L C -1.528 174.729 176.870 -1.022 0.000 0.987 225 L CA -0.477 54.080 54.840 -0.471 0.000 0.828 225 L CB 0.750 42.694 42.059 -0.191 0.000 1.249 225 L HN 0.517 nan 8.230 nan 0.000 0.409 226 F N 4.314 123.911 119.950 -0.588 0.000 2.425 226 F HA 0.659 5.186 4.527 0.000 0.000 0.331 226 F C -0.461 174.988 175.800 -0.585 0.000 1.085 226 F CA -0.352 57.249 58.000 -0.664 0.000 1.028 226 F CB 1.199 39.766 39.000 -0.723 0.000 1.177 226 F HN 0.145 nan 8.300 nan 0.000 0.487 227 F N 1.131 121.249 119.950 0.280 0.000 2.565 227 F HA 0.814 5.341 4.527 0.000 0.000 0.313 227 F C -0.192 175.821 175.800 0.355 0.000 1.091 227 F CA -1.238 56.940 58.000 0.296 0.000 0.915 227 F CB 1.592 40.825 39.000 0.388 0.000 1.208 227 F HN 0.574 nan 8.300 nan 0.000 0.453 228 A N 0.906 123.996 122.820 0.450 0.000 2.539 228 A HA 1.005 5.325 4.320 0.000 0.000 0.296 228 A C -0.582 177.140 177.584 0.231 0.000 1.073 228 A CA -0.217 52.014 52.037 0.323 0.000 0.700 228 A CB 1.851 20.987 19.000 0.228 0.000 1.296 228 A HN 1.385 nan 8.150 nan 0.000 0.405 229 G N -1.314 107.586 108.800 0.167 0.000 2.489 229 G HA2 0.549 4.509 3.960 0.000 0.000 0.305 229 G HA3 0.549 4.509 3.960 0.000 0.000 0.305 229 G C 0.371 175.297 174.900 0.042 0.000 1.311 229 G CA 0.945 46.095 45.100 0.084 0.000 0.813 229 G HN 1.545 nan 8.290 nan 0.000 0.480 230 T N -2.293 112.243 114.554 -0.032 0.000 3.004 230 T HA 0.214 4.564 4.350 0.000 0.000 0.243 230 T C 0.625 175.309 174.700 -0.027 0.000 1.020 230 T CA 0.631 62.718 62.100 -0.021 0.000 1.145 230 T CB 0.100 68.957 68.868 -0.018 0.000 0.876 230 T HN 0.182 nan 8.240 nan 0.000 0.449 231 K N 3.651 123.996 120.400 -0.092 0.000 2.150 231 K HA 0.287 4.607 4.320 0.000 0.000 0.261 231 K C -1.913 174.737 176.600 0.082 0.000 1.127 231 K CA -2.525 53.768 56.287 0.009 0.000 0.989 231 K CB 0.996 33.536 32.500 0.066 0.000 1.475 231 K HN 0.379 nan 8.250 nan 0.000 0.391 232 P HA 0.007 nan 4.420 nan 0.000 0.245 232 P C -0.654 176.738 177.300 0.154 0.000 1.212 232 P CA 0.451 63.642 63.100 0.153 0.000 0.774 232 P CB 0.424 32.205 31.700 0.135 0.000 0.999 233 D N -0.367 120.110 120.400 0.129 0.000 2.369 233 D HA 0.155 4.795 4.640 0.000 0.000 0.211 233 D C 0.692 177.057 176.300 0.108 0.000 1.077 233 D CA 0.146 54.211 54.000 0.108 0.000 0.842 233 D CB 0.069 40.920 40.800 0.085 0.000 0.947 233 D HN 0.254 nan 8.370 nan 0.000 0.509 234 I N 1.756 122.418 120.570 0.154 0.000 2.359 234 I HA 0.239 4.409 4.170 0.000 0.000 0.294 234 I C 0.398 176.596 176.117 0.136 0.000 0.987 234 I CA -0.930 60.462 61.300 0.155 0.000 1.225 234 I CB 1.281 39.407 38.000 0.210 0.000 1.366 234 I HN -0.197 nan 8.210 nan 0.000 0.466 235 K N 5.974 126.333 120.400 -0.070 0.000 2.132 235 K HA 0.738 5.058 4.320 0.000 0.000 0.241 235 K C -1.024 175.250 176.600 -0.543 0.000 1.000 235 K CA -0.606 55.482 56.287 -0.332 0.000 0.911 235 K CB 1.442 33.704 32.500 -0.396 0.000 1.093 235 K HN 0.449 nan 8.250 nan 0.000 0.460 236 F N -2.334 117.312 119.950 -0.506 0.000 2.601 236 F HA 0.415 4.942 4.527 0.000 0.000 0.309 236 F C -0.698 174.973 175.800 -0.216 0.000 1.089 236 F CA -1.155 56.563 58.000 -0.470 0.000 0.940 236 F CB 1.245 40.082 39.000 -0.273 0.000 1.273 236 F HN 0.270 nan 8.300 nan 0.000 0.450 237 T N 1.782 116.429 114.554 0.156 0.000 2.909 237 T HA 0.604 4.954 4.350 0.000 0.000 0.289 237 T C -0.517 174.340 174.700 0.263 0.000 1.005 237 T CA -0.593 61.615 62.100 0.181 0.000 1.084 237 T CB 1.789 70.760 68.868 0.171 0.000 0.975 237 T HN 0.540 nan 8.240 nan 0.000 0.509 238 V N 2.759 122.802 119.914 0.215 0.000 2.495 238 V HA 0.456 4.576 4.120 0.000 0.000 0.298 238 V C -1.243 174.877 176.094 0.044 0.000 1.031 238 V CA -0.830 61.588 62.300 0.197 0.000 0.871 238 V CB 1.013 32.921 31.823 0.141 0.000 0.988 238 V HN 0.785 nan 8.190 nan 0.000 0.432 239 Y N 4.175 124.480 120.300 0.008 0.000 2.429 239 Y HA 0.659 5.209 4.550 0.000 0.000 0.342 239 Y C -0.007 175.809 175.900 -0.140 0.000 1.004 239 Y CA -0.717 57.356 58.100 -0.045 0.000 1.075 239 Y CB 1.853 40.271 38.460 -0.069 0.000 1.214 239 Y HN 0.383 nan 8.280 nan 0.000 0.455 240 L N 3.360 124.556 121.223 -0.044 0.000 2.331 240 L HA 0.713 5.053 4.340 0.000 0.000 0.275 240 L C -0.602 175.982 176.870 -0.477 0.000 1.022 240 L CA -1.078 53.584 54.840 -0.297 0.000 0.812 240 L CB 2.161 44.045 42.059 -0.290 0.000 1.257 240 L HN 0.602 nan 8.230 nan 0.000 0.435 241 R N 1.822 121.933 120.500 -0.647 0.000 2.512 241 R HA 0.328 4.668 4.340 0.000 0.000 0.291 241 R C -1.961 173.987 176.300 -0.587 0.000 1.097 241 R CA -0.491 55.275 56.100 -0.557 0.000 0.940 241 R CB 0.665 30.799 30.300 -0.276 0.000 1.198 241 R HN 0.305 nan 8.270 nan 0.000 0.429 242 Y N 3.766 124.080 120.300 0.024 0.000 2.486 242 Y HA 0.325 4.875 4.550 0.000 0.000 0.348 242 Y C 0.113 176.059 175.900 0.076 0.000 1.000 242 Y CA -0.608 57.523 58.100 0.051 0.000 1.253 242 Y CB 0.677 39.221 38.460 0.140 0.000 1.140 242 Y HN 0.159 nan 8.280 nan 0.000 0.526 243 K N 2.876 123.365 120.400 0.148 0.000 2.201 243 K HA 0.170 4.490 4.320 0.000 0.000 0.278 243 K C 0.068 176.765 176.600 0.162 0.000 1.027 243 K CA -0.683 55.676 56.287 0.121 0.000 0.909 243 K CB 0.551 33.088 32.500 0.061 0.000 1.062 243 K HN 0.741 nan 8.250 nan 0.000 0.465 244 N N 0.845 119.630 118.700 0.141 0.000 2.696 244 N HA -0.241 4.499 4.740 0.000 0.000 0.256 244 N C -0.504 175.087 175.510 0.135 0.000 1.031 244 N CA 0.120 53.244 53.050 0.124 0.000 0.730 244 N CB -1.040 37.507 38.487 0.099 0.000 0.894 244 N HN 0.527 nan 8.380 nan 0.000 0.544 245 M N 1.363 121.055 119.600 0.154 0.000 2.248 245 M HA 0.117 4.597 4.480 0.000 0.000 0.345 245 M C -0.000 176.302 176.300 0.004 0.000 1.243 245 M CA 0.807 56.176 55.300 0.115 0.000 1.090 245 M CB 0.510 33.182 32.600 0.119 0.000 1.683 245 M HN 0.133 nan 8.290 nan 0.000 0.450 246 R N 4.096 124.573 120.500 -0.038 0.000 2.514 246 R HA 0.648 4.988 4.340 0.000 0.000 0.296 246 R C -1.572 174.513 176.300 -0.358 0.000 1.012 246 R CA -0.968 54.996 56.100 -0.226 0.000 0.897 246 R CB 1.604 31.823 30.300 -0.136 0.000 1.184 246 R HN 0.675 nan 8.270 nan 0.000 0.440 247 V N 0.446 119.980 119.914 -0.634 0.000 2.604 247 V HA 0.760 4.880 4.120 0.000 0.000 0.305 247 V C -1.101 174.675 176.094 -0.529 0.000 1.043 247 V CA -0.758 61.214 62.300 -0.547 0.000 0.888 247 V CB 1.322 32.519 31.823 -1.043 0.000 0.995 247 V HN 0.507 nan 8.190 nan 0.000 0.429 248 F N 2.218 122.244 119.950 0.126 0.000 2.532 248 F HA 0.777 5.304 4.527 0.000 0.000 0.321 248 F C 0.454 176.381 175.800 0.211 0.000 1.089 248 F CA -1.223 56.882 58.000 0.174 0.000 0.926 248 F CB 1.343 40.471 39.000 0.214 0.000 1.168 248 F HN 0.917 nan 8.300 nan 0.000 0.459 249 C N 2.499 121.988 119.300 0.315 0.000 2.592 249 C HA -0.101 4.359 4.460 0.000 0.000 0.271 249 C C -2.342 172.722 174.990 0.125 0.000 0.964 249 C CA -1.893 57.246 59.018 0.202 0.000 2.771 249 C CB -2.539 25.326 27.740 0.207 0.000 1.632 249 C HN 0.503 nan 8.230 nan 0.000 0.394 250 P HA 0.330 nan 4.420 nan 0.000 0.266 250 P C 0.081 177.383 177.300 0.003 0.000 1.186 250 P CA 0.775 63.900 63.100 0.042 0.000 0.767 250 P CB 0.445 32.162 31.700 0.028 0.000 0.820 251 R N 1.411 121.884 120.500 -0.045 0.000 2.690 251 R HA 0.646 4.986 4.340 0.000 0.000 0.269 251 R C -3.189 173.045 176.300 -0.110 0.000 1.037 251 R CA -2.077 53.980 56.100 -0.072 0.000 0.877 251 R CB -0.913 29.336 30.300 -0.085 0.000 1.255 251 R HN 0.083 nan 8.270 nan 0.000 0.467 252 P HA 0.084 nan 4.420 nan 0.000 0.267 252 P C -0.373 176.856 177.300 -0.119 0.000 1.201 252 P CA -0.139 62.917 63.100 -0.074 0.000 0.775 252 P CB 0.502 32.179 31.700 -0.038 0.000 0.854 253 T N -1.678 112.828 114.554 -0.080 0.000 2.906 253 T HA 0.458 4.808 4.350 0.000 0.000 0.283 253 T C 0.113 174.803 174.700 -0.016 0.000 1.098 253 T CA -0.673 61.374 62.100 -0.088 0.000 0.960 253 T CB 0.062 68.929 68.868 -0.002 0.000 1.776 253 T HN 0.080 nan 8.240 nan 0.000 0.594 254 V N 1.083 121.009 119.914 0.019 0.000 2.472 254 V HA 0.413 4.533 4.120 0.000 0.000 0.290 254 V C -0.126 176.029 176.094 0.103 0.000 1.037 254 V CA -0.953 61.378 62.300 0.052 0.000 0.908 254 V CB 0.896 32.729 31.823 0.017 0.000 0.985 254 V HN 0.745 nan 8.190 nan 0.000 0.454 255 F N 5.105 125.033 119.950 -0.036 0.000 2.629 255 F HA 0.147 4.674 4.527 0.000 0.000 0.369 255 F C -0.377 175.408 175.800 -0.026 0.000 1.125 255 F CA 0.370 58.333 58.000 -0.061 0.000 1.330 255 F CB 0.152 39.092 39.000 -0.101 0.000 1.071 255 F HN 0.423 nan 8.300 nan 0.000 0.595 256 F N 7.739 127.073 119.950 -1.026 0.000 2.499 256 F HA 0.490 5.017 4.527 0.000 0.000 0.333 256 F C -2.273 172.785 175.800 -1.237 0.000 1.138 256 F CA -2.575 54.943 58.000 -0.802 0.000 0.945 256 F CB 0.704 39.384 39.000 -0.534 0.000 1.181 256 F HN 0.328 nan 8.300 nan 0.000 0.435 257 P HA -0.086 nan 4.420 nan 0.000 0.269 257 P C -1.376 175.627 177.300 -0.495 0.000 1.211 257 P CA 0.365 63.091 63.100 -0.622 0.000 0.781 257 P CB 0.385 31.841 31.700 -0.408 0.000 0.877 258 W N 2.530 123.811 121.300 -0.032 0.000 2.308 258 W HA 0.276 4.936 4.660 0.000 0.000 0.311 258 W C -1.563 174.970 176.519 0.022 0.000 1.088 258 W CA -2.115 55.244 57.345 0.023 0.000 1.309 258 W CB -0.175 29.323 29.460 0.062 0.000 1.229 258 W HN 0.290 nan 8.180 nan 0.000 0.427 259 P HA -0.175 nan 4.420 nan 0.000 0.252 259 P C 1.089 178.483 177.300 0.157 0.000 1.147 259 P CA 0.937 64.142 63.100 0.175 0.000 0.779 259 P CB 0.505 32.311 31.700 0.176 0.000 0.733 260 T N -0.491 114.131 114.554 0.114 0.000 3.085 260 T HA -0.066 4.284 4.350 0.000 0.000 0.263 260 T C 1.674 176.413 174.700 0.065 0.000 1.127 260 T CA 1.393 63.547 62.100 0.090 0.000 1.103 260 T CB -0.022 68.888 68.868 0.069 0.000 0.921 260 T HN 0.254 nan 8.240 nan 0.000 0.510 261 S N -0.624 115.117 115.700 0.067 0.000 2.324 261 S HA 0.537 5.007 4.470 0.000 0.000 0.210 261 S C 1.358 175.987 174.600 0.049 0.000 1.027 261 S CA 0.901 59.132 58.200 0.052 0.000 0.945 261 S CB -0.440 62.792 63.200 0.053 0.000 0.908 261 S HN 0.797 nan 8.310 nan 0.000 0.496 262 G N -0.687 108.148 108.800 0.059 0.000 3.341 262 G HA2 0.318 4.278 3.960 0.000 0.000 0.186 262 G HA3 0.318 4.278 3.960 0.000 0.000 0.186 262 G C -0.835 174.097 174.900 0.054 0.000 1.430 262 G CA 0.622 45.751 45.100 0.048 0.000 0.961 262 G HN 0.353 nan 8.290 nan 0.000 0.767 263 D N -0.237 120.194 120.400 0.053 0.000 2.563 263 D HA 0.223 4.863 4.640 0.000 0.000 0.256 263 D C 0.106 176.438 176.300 0.055 0.000 1.400 263 D CA 0.067 54.097 54.000 0.050 0.000 0.800 263 D CB 0.148 40.966 40.800 0.030 0.000 1.145 263 D HN 0.648 nan 8.370 nan 0.000 0.501 264 K N -1.061 119.377 120.400 0.065 0.000 2.999 264 K HA 0.417 4.737 4.320 0.000 0.000 0.295 264 K C -1.788 174.851 176.600 0.064 0.000 1.082 264 K CA -0.986 55.334 56.287 0.055 0.000 0.816 264 K CB 0.837 33.355 32.500 0.031 0.000 1.492 264 K HN -0.038 nan 8.250 nan 0.000 0.362 265 I N 0.015 120.613 120.570 0.047 0.000 2.908 265 I HA 0.259 4.430 4.170 0.000 0.000 0.300 265 I C -0.759 175.374 176.117 0.027 0.000 1.385 265 I CA -0.681 60.654 61.300 0.058 0.000 1.004 265 I CB 2.253 40.327 38.000 0.124 0.000 1.309 265 I HN 0.870 nan 8.210 nan 0.000 0.449 266 D N 3.534 123.961 120.400 0.045 0.000 1.695 266 D HA 0.252 4.892 4.640 0.000 0.000 0.313 266 D C 0.275 176.599 176.300 0.040 0.000 1.070 266 D CA 0.985 55.008 54.000 0.038 0.000 0.883 266 D CB 0.311 41.143 40.800 0.054 0.000 1.314 266 D HN 0.487 nan 8.370 nan 0.000 0.442 267 M N -2.418 117.210 119.600 0.046 0.000 2.708 267 M HA 0.123 4.603 4.480 0.000 0.000 0.329 267 M C 0.055 176.385 176.300 0.051 0.000 1.515 267 M CA -0.363 54.961 55.300 0.040 0.000 1.220 267 M CB 0.844 33.456 32.600 0.021 0.000 2.193 267 M HN 0.117 nan 8.290 nan 0.000 0.707 268 T N 1.496 116.073 114.554 0.038 0.000 4.131 268 T HA -0.047 4.303 4.350 0.000 0.000 0.347 268 T C -2.506 172.219 174.700 0.041 0.000 0.755 268 T CA -0.287 61.835 62.100 0.037 0.000 1.936 268 T CB -1.559 67.329 68.868 0.034 0.000 1.861 268 T HN 0.265 nan 8.240 nan 0.000 0.863 269 P HA 0.247 nan 4.420 nan 0.000 0.267 269 P C 0.319 177.685 177.300 0.109 0.000 1.205 269 P CA 0.011 63.154 63.100 0.071 0.000 0.765 269 P CB 0.413 32.152 31.700 0.064 0.000 0.828 270 R N 0.792 121.358 120.500 0.110 0.000 2.747 270 R HA -0.162 4.178 4.340 0.000 0.000 0.236 270 R C 0.514 176.838 176.300 0.041 0.000 0.819 270 R CA 1.042 57.191 56.100 0.083 0.000 0.575 270 R CB -1.787 28.612 30.300 0.166 0.000 1.219 270 R HN 0.716 nan 8.270 nan 0.000 0.518 271 A N -0.595 122.236 122.820 0.019 0.000 2.677 271 A HA 0.742 5.062 4.320 0.000 0.000 0.197 271 A C 1.125 178.708 177.584 -0.001 0.000 1.471 271 A CA 0.493 52.535 52.037 0.009 0.000 1.527 271 A CB 0.043 19.056 19.000 0.022 0.000 1.695 271 A HN 0.393 nan 8.150 nan 0.000 0.557 272 G N -1.580 107.224 108.800 0.007 0.000 2.619 272 G HA2 0.419 4.379 3.960 0.000 0.000 0.201 272 G HA3 0.419 4.379 3.960 0.000 0.000 0.201 272 G C 1.093 176.002 174.900 0.016 0.000 1.188 272 G CA 1.828 46.934 45.100 0.010 0.000 0.663 272 G HN 1.579 nan 8.290 nan 0.000 0.757 273 V N -2.429 117.495 119.914 0.018 0.000 3.671 273 V HA 0.720 4.840 4.120 0.000 0.000 0.202 273 V C 0.031 176.139 176.094 0.022 0.000 1.188 273 V CA 0.310 62.623 62.300 0.022 0.000 1.325 273 V CB 0.854 32.691 31.823 0.024 0.000 1.470 273 V HN 0.351 nan 8.190 nan 0.000 0.520 274 L N 0.000 121.236 121.223 0.022 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.856 54.840 0.026 0.000 0.813 274 L CB 0.000 42.075 42.059 0.027 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502