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 2r8k_1_A DATA FIRST_RESID -1 DATA SEQUENCE GRMSKFTWKE LIQLGSPSKA YESSLACIAH IDMNAFFAQV EQMRCGLSKE DATA SEQUENCE DPVVCVQWNS IIAVSYAARK YGISRMDTIQ EALKKCSNLI PIHTAVFKKG DATA SEQUENCE EDFWQYHDGC GSWVQDPAKQ ISVEDHKVSL EPYRRESRKA LKIFKSACDL DATA SEQUENCE VERASIDEVF LDLGRICFNM LMFDNEYELT GDLKLKDALS NIREAFIGGN DATA SEQUENCE YDINSHLPLI PEKIKSLKFE GDVFNPEGRD LITDWDDVIL ALGSQVCKGI DATA SEQUENCE RDSIKDILGY TTSCGLSSTK NVCKLASNYK KPDAQTIVKN DCLLDFLDCG DATA SEQUENCE KFEITSFWTL GGVLGKELID VLDLPHENSI KHIRETWPDN AGQLKEFLDA DATA SEQUENCE KVKQSDYDRS TSNIDPLKTA DLAEKLFKLS RGRYGLPLSS RPVVKSMMSN DATA SEQUENCE KNLRGKSCNS IVDCISWLEV FCAELTSRIQ DLEQEYNKIV IPRTVSISLK DATA SEQUENCE TKSYEVYRKS GPVAYKGINF QSHELLKVGI KFVTDLDIKG KNKSYYPLTK DATA SEQUENCE LSMTITNFDI I 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 3.968 3.960 0.014 0.000 0.244 -1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 -1 G CA 0.000 45.084 45.100 -0.028 0.000 0.502 0 R N -1.856 118.642 120.500 -0.002 0.000 3.922 0 R HA -0.172 4.176 4.340 0.014 0.000 0.447 0 R C 0.274 176.592 176.300 0.031 0.000 1.035 0 R CA 1.755 57.863 56.100 0.013 0.000 1.289 0 R CB -1.589 28.717 30.300 0.011 0.000 1.906 0 R HN 0.928 nan 8.270 nan 0.000 0.540 1 M N -0.361 119.256 119.600 0.028 0.000 2.447 1 M HA 0.116 4.604 4.480 0.014 0.000 0.292 1 M C -0.757 175.581 176.300 0.063 0.000 1.083 1 M CA -0.177 55.162 55.300 0.065 0.000 0.907 1 M CB 1.917 34.558 32.600 0.068 0.000 1.829 1 M HN 0.039 nan 8.290 nan 0.000 0.518 2 S N 1.891 117.680 115.700 0.148 0.000 2.549 2 S HA 0.035 4.513 4.470 0.014 0.000 0.278 2 S C 0.787 175.486 174.600 0.165 0.000 1.344 2 S CA 0.735 59.063 58.200 0.213 0.000 1.025 2 S CB 0.778 64.231 63.200 0.423 0.000 0.851 2 S HN 0.817 nan 8.310 nan 0.000 0.530 3 K N 1.674 122.169 120.400 0.158 0.000 2.365 3 K HA 0.092 4.420 4.320 0.014 0.000 0.197 3 K C -0.522 176.052 176.600 -0.043 0.000 1.042 3 K CA 0.433 56.681 56.287 -0.065 0.000 0.987 3 K CB 0.019 32.358 32.500 -0.268 0.000 0.779 3 K HN 0.558 nan 8.250 nan 0.000 0.484 4 F N 1.286 121.353 119.950 0.195 0.000 2.399 4 F HA 0.215 4.751 4.527 0.014 0.000 0.334 4 F C 0.659 176.462 175.800 0.005 0.000 1.097 4 F CA -0.914 57.147 58.000 0.101 0.000 1.076 4 F CB 1.400 40.425 39.000 0.042 0.000 1.162 4 F HN -0.120 nan 8.300 nan 0.000 0.495 5 T N -2.411 112.174 114.554 0.053 0.000 2.927 5 T HA 0.170 4.528 4.350 0.014 0.000 0.281 5 T C 0.708 175.348 174.700 -0.100 0.000 0.998 5 T CA -0.698 61.341 62.100 -0.102 0.000 1.019 5 T CB 0.880 69.632 68.868 -0.194 0.000 1.061 5 T HN 0.631 nan 8.240 nan 0.000 0.518 6 W N 0.694 121.909 121.300 -0.141 0.000 2.321 6 W HA -0.065 4.603 4.660 0.014 0.000 0.306 6 W C 2.709 179.158 176.519 -0.116 0.000 1.217 6 W CA 1.402 58.624 57.345 -0.205 0.000 1.257 6 W CB -0.179 29.072 29.460 -0.347 0.000 1.145 6 W HN 0.806 nan 8.180 nan 0.000 0.509 7 K N 0.933 121.429 120.400 0.159 0.000 2.020 7 K HA -0.281 4.047 4.320 0.014 0.000 0.212 7 K C 1.721 178.330 176.600 0.016 0.000 1.050 7 K CA 2.231 58.569 56.287 0.085 0.000 0.929 7 K CB -0.421 32.110 32.500 0.052 0.000 0.714 7 K HN 0.173 nan 8.250 nan 0.000 0.443 8 E N 0.298 120.500 120.200 0.004 0.000 2.160 8 E HA -0.212 4.146 4.350 0.014 0.000 0.195 8 E C 1.984 178.547 176.600 -0.062 0.000 0.991 8 E CA 1.093 57.490 56.400 -0.004 0.000 0.810 8 E CB -0.058 29.693 29.700 0.085 0.000 0.742 8 E HN 0.248 nan 8.360 nan 0.000 0.466 9 L N 0.768 121.926 121.223 -0.108 0.000 2.049 9 L HA -0.097 4.251 4.340 0.014 0.000 0.203 9 L C 1.981 178.705 176.870 -0.244 0.000 1.074 9 L CA 1.262 55.999 54.840 -0.173 0.000 0.749 9 L CB -0.201 41.678 42.059 -0.299 0.000 0.907 9 L HN 0.053 nan 8.230 nan 0.000 0.439 10 I N -0.099 120.353 120.570 -0.196 0.000 2.423 10 I HA -0.298 3.881 4.170 0.014 0.000 0.254 10 I C 2.438 178.339 176.117 -0.360 0.000 1.151 10 I CA 1.219 62.306 61.300 -0.354 0.000 1.421 10 I CB -1.412 36.590 38.000 0.004 0.000 1.079 10 I HN 0.584 nan 8.210 nan 0.000 0.431 11 Q N 0.800 120.476 119.800 -0.206 0.000 2.291 11 Q HA -0.125 4.223 4.340 0.014 0.000 0.206 11 Q C 2.270 178.162 176.000 -0.179 0.000 0.976 11 Q CA 0.703 56.414 55.803 -0.153 0.000 0.875 11 Q CB 0.052 28.732 28.738 -0.098 0.000 0.927 11 Q HN 0.530 nan 8.270 nan 0.000 0.450 12 L N -0.969 120.105 121.223 -0.248 0.000 2.362 12 L HA -0.068 4.280 4.340 0.014 0.000 0.219 12 L C 1.964 178.725 176.870 -0.183 0.000 1.134 12 L CA 0.792 55.524 54.840 -0.179 0.000 0.807 12 L CB -0.278 41.706 42.059 -0.125 0.000 0.927 12 L HN 0.273 nan 8.230 nan 0.000 0.447 13 G N -1.405 107.203 108.800 -0.320 0.000 2.985 13 G HA2 -0.064 3.904 3.960 0.014 0.000 0.209 13 G HA3 -0.064 3.904 3.960 0.014 0.000 0.209 13 G C 0.558 175.401 174.900 -0.095 0.000 1.165 13 G CA 0.033 45.013 45.100 -0.200 0.000 0.776 13 G HN 0.200 nan 8.290 nan 0.000 0.541 14 S N 0.830 116.480 115.700 -0.084 0.000 2.461 14 S HA 0.492 4.970 4.470 0.014 0.000 0.322 14 S C -2.071 172.524 174.600 -0.008 0.000 1.063 14 S CA -1.419 56.759 58.200 -0.037 0.000 1.120 14 S CB 1.592 64.770 63.200 -0.036 0.000 0.968 14 S HN -0.076 nan 8.310 nan 0.000 0.467 15 P HA 0.047 nan 4.420 nan 0.000 0.274 15 P C 0.501 177.814 177.300 0.022 0.000 1.370 15 P CA 0.329 63.437 63.100 0.012 0.000 0.760 15 P CB -0.030 31.674 31.700 0.008 0.000 1.308 16 S N -3.062 112.660 115.700 0.038 0.000 3.019 16 S HA 0.194 4.673 4.470 0.014 0.000 0.258 16 S C 1.363 176.048 174.600 0.143 0.000 1.082 16 S CA -0.148 58.088 58.200 0.060 0.000 0.836 16 S CB -0.147 63.075 63.200 0.036 0.000 0.834 16 S HN -0.170 nan 8.310 nan 0.000 0.457 17 K N 1.576 122.033 120.400 0.094 0.000 2.593 17 K HA 0.573 4.901 4.320 0.014 0.000 0.208 17 K C 1.128 177.720 176.600 -0.013 0.000 1.051 17 K CA 0.362 56.685 56.287 0.060 0.000 1.111 17 K CB 0.554 33.050 32.500 -0.007 0.000 0.849 17 K HN 0.449 nan 8.250 nan 0.000 0.479 18 A N 0.209 123.072 122.820 0.071 0.000 1.930 18 A HA -0.152 4.176 4.320 0.014 0.000 0.215 18 A C 1.674 179.264 177.584 0.011 0.000 1.176 18 A CA 0.778 52.827 52.037 0.019 0.000 0.632 18 A CB -0.608 18.412 19.000 0.035 0.000 0.819 18 A HN 0.442 nan 8.150 nan 0.000 0.445 19 Y N 0.493 120.758 120.300 -0.058 0.000 2.716 19 Y HA 0.107 4.665 4.550 0.014 0.000 0.302 19 Y C 1.523 177.386 175.900 -0.062 0.000 1.160 19 Y CA 0.981 59.040 58.100 -0.069 0.000 1.362 19 Y CB -0.621 37.781 38.460 -0.098 0.000 0.988 19 Y HN 0.431 nan 8.280 nan 0.000 0.546 20 E N 1.535 121.366 120.200 -0.615 0.000 2.057 20 E HA -0.086 4.273 4.350 0.014 0.000 0.191 20 E C 2.325 178.798 176.600 -0.211 0.000 0.959 20 E CA 1.925 58.014 56.400 -0.518 0.000 0.828 20 E CB -0.680 28.711 29.700 -0.515 0.000 0.800 20 E HN 0.331 nan 8.360 nan 0.000 0.460 21 S N 0.054 115.670 115.700 -0.140 0.000 2.511 21 S HA -0.416 4.062 4.470 0.014 0.000 0.279 21 S C 1.786 176.414 174.600 0.046 0.000 1.169 21 S CA 2.769 60.947 58.200 -0.038 0.000 1.101 21 S CB -1.239 61.938 63.200 -0.038 0.000 0.979 21 S HN 0.715 nan 8.310 nan 0.000 0.460 22 S N -0.470 115.246 115.700 0.027 0.000 2.105 22 S HA -0.205 4.274 4.470 0.014 0.000 0.242 22 S C 0.603 175.281 174.600 0.129 0.000 1.128 22 S CA 0.948 59.206 58.200 0.097 0.000 1.482 22 S CB -2.185 61.110 63.200 0.159 0.000 1.865 22 S HN 0.774 nan 8.310 nan 0.000 0.577 23 L N 1.792 123.062 121.223 0.078 0.000 2.627 23 L HA 0.500 4.848 4.340 0.014 0.000 0.233 23 L C 1.238 178.063 176.870 -0.074 0.000 1.144 23 L CA 0.569 55.349 54.840 -0.100 0.000 0.892 23 L CB -0.575 41.386 42.059 -0.162 0.000 1.039 23 L HN 0.638 nan 8.230 nan 0.000 0.442 24 A N -0.819 121.986 122.820 -0.025 0.000 2.504 24 A HA -0.042 4.287 4.320 0.014 0.000 0.242 24 A C 0.194 177.770 177.584 -0.014 0.000 1.100 24 A CA 0.363 52.390 52.037 -0.016 0.000 0.786 24 A CB 0.106 19.107 19.000 0.001 0.000 1.050 24 A HN 0.459 nan 8.150 nan 0.000 0.512 25 C N 2.071 121.370 119.300 -0.001 0.000 3.392 25 C HA 0.474 4.943 4.460 0.014 0.000 0.217 25 C C -0.284 174.718 174.990 0.020 0.000 1.222 25 C CA -0.731 58.288 59.018 0.001 0.000 1.200 25 C CB -2.317 25.413 27.740 -0.017 0.000 1.818 25 C HN 0.603 nan 8.230 nan 0.000 0.586 26 I N 2.927 123.520 120.570 0.039 0.000 2.886 26 I HA 0.618 4.797 4.170 0.014 0.000 0.299 26 I C 0.675 176.841 176.117 0.081 0.000 1.044 26 I CA 0.064 61.406 61.300 0.071 0.000 1.310 26 I CB 1.236 39.292 38.000 0.094 0.000 1.441 26 I HN 0.600 nan 8.210 nan 0.000 0.578 27 A N 3.584 126.465 122.820 0.103 0.000 2.459 27 A HA 0.461 4.789 4.320 0.014 0.000 0.296 27 A C -1.247 176.353 177.584 0.027 0.000 1.039 27 A CA -0.499 51.575 52.037 0.062 0.000 0.698 27 A CB 1.229 20.240 19.000 0.019 0.000 1.261 27 A HN 0.806 nan 8.150 nan 0.000 0.405 28 H N 2.639 121.618 119.070 -0.152 0.000 2.469 28 H HA 0.735 5.300 4.556 0.014 0.000 0.342 28 H C -1.523 173.611 175.328 -0.324 0.000 1.115 28 H CA -0.474 55.312 56.048 -0.438 0.000 1.204 28 H CB 1.088 30.498 29.762 -0.587 0.000 1.492 28 H HN 0.572 nan 8.280 nan 0.000 0.499 29 I N 4.804 124.850 120.570 -0.874 0.000 2.500 29 I HA 0.113 4.291 4.170 0.014 0.000 0.286 29 I C -0.679 175.103 176.117 -0.560 0.000 1.063 29 I CA -0.619 60.387 61.300 -0.491 0.000 1.062 29 I CB 2.007 39.819 38.000 -0.314 0.000 1.223 29 I HN 0.489 nan 8.210 nan 0.000 0.435 30 D N 7.471 127.713 120.400 -0.262 0.000 2.350 30 D HA 0.467 5.116 4.640 0.014 0.000 0.245 30 D C -0.951 175.299 176.300 -0.084 0.000 1.036 30 D CA -0.482 53.412 54.000 -0.177 0.000 0.848 30 D CB 2.147 42.934 40.800 -0.022 0.000 1.307 30 D HN 0.369 nan 8.370 nan 0.000 0.469 31 M N 2.564 122.098 119.600 -0.110 0.000 2.188 31 M HA 0.206 4.694 4.480 0.014 0.000 0.357 31 M C 0.182 176.515 176.300 0.054 0.000 1.204 31 M CA -0.711 54.575 55.300 -0.023 0.000 1.095 31 M CB 0.983 33.532 32.600 -0.085 0.000 1.604 31 M HN 0.197 nan 8.290 nan 0.000 0.464 32 N N 2.177 120.938 118.700 0.101 0.000 2.513 32 N HA 0.161 4.909 4.740 0.014 0.000 0.268 32 N C 0.339 176.002 175.510 0.255 0.000 1.180 32 N CA 0.154 53.315 53.050 0.185 0.000 0.948 32 N CB 0.758 39.278 38.487 0.056 0.000 1.083 32 N HN 0.902 nan 8.380 nan 0.000 0.455 33 A N 1.583 124.578 122.820 0.292 0.000 2.352 33 A HA -0.269 4.059 4.320 0.014 0.000 0.286 33 A C 1.159 178.846 177.584 0.173 0.000 1.415 33 A CA 0.356 52.496 52.037 0.172 0.000 0.784 33 A CB -1.922 17.178 19.000 0.168 0.000 1.065 33 A HN 0.660 nan 8.150 nan 0.000 0.378 34 F N 0.436 120.382 119.950 -0.008 0.000 2.052 34 F HA -0.252 4.284 4.527 0.014 0.000 0.297 34 F C 1.784 177.658 175.800 0.123 0.000 1.166 34 F CA 2.907 60.903 58.000 -0.006 0.000 1.218 34 F CB -0.781 38.226 39.000 0.012 0.000 0.943 34 F HN 0.455 nan 8.300 nan 0.000 0.521 35 F N 0.542 120.294 119.950 -0.330 0.000 2.192 35 F HA -0.202 4.333 4.527 0.013 0.000 0.301 35 F C 2.570 178.248 175.800 -0.204 0.000 1.079 35 F CA 1.035 58.738 58.000 -0.494 0.000 1.303 35 F CB -1.902 36.664 39.000 -0.723 0.000 1.024 35 F HN 0.140 nan 8.300 nan 0.000 0.494 36 A N -0.541 122.318 122.820 0.064 0.000 1.898 36 A HA -0.200 4.129 4.320 0.014 0.000 0.216 36 A C 2.220 179.834 177.584 0.049 0.000 1.181 36 A CA 1.464 53.529 52.037 0.046 0.000 0.620 36 A CB -0.647 18.375 19.000 0.036 0.000 0.819 36 A HN 0.428 nan 8.150 nan 0.000 0.442 37 Q N -0.349 119.476 119.800 0.042 0.000 1.990 37 Q HA -0.120 4.228 4.340 0.014 0.000 0.200 37 Q C 2.267 178.317 176.000 0.083 0.000 0.980 37 Q CA 1.955 57.803 55.803 0.075 0.000 0.832 37 Q CB -0.640 28.148 28.738 0.082 0.000 0.897 37 Q HN 0.744 nan 8.270 nan 0.000 0.427 38 V N -0.224 119.634 119.914 -0.092 0.000 2.660 38 V HA -0.238 3.891 4.120 0.014 0.000 0.257 38 V C 1.665 177.781 176.094 0.037 0.000 1.088 38 V CA 1.786 64.088 62.300 0.003 0.000 1.106 38 V CB -0.377 31.311 31.823 -0.225 0.000 0.686 38 V HN 0.197 nan 8.190 nan 0.000 0.481 39 E N 0.153 120.372 120.200 0.032 0.000 2.057 39 E HA -0.110 4.248 4.350 0.014 0.000 0.190 39 E C 2.277 178.878 176.600 0.003 0.000 0.969 39 E CA 1.187 57.587 56.400 -0.001 0.000 0.812 39 E CB -0.710 29.008 29.700 0.031 0.000 0.777 39 E HN 0.713 nan 8.360 nan 0.000 0.455 40 Q N 0.182 120.006 119.800 0.039 0.000 2.248 40 Q HA -0.157 4.191 4.340 0.014 0.000 0.208 40 Q C 1.721 177.751 176.000 0.051 0.000 0.984 40 Q CA 1.098 56.929 55.803 0.046 0.000 0.875 40 Q CB 0.066 28.848 28.738 0.074 0.000 0.910 40 Q HN 0.203 nan 8.270 nan 0.000 0.433 41 M N -0.827 118.819 119.600 0.077 0.000 2.412 41 M HA -0.014 4.474 4.480 0.014 0.000 0.263 41 M C 2.215 178.523 176.300 0.013 0.000 1.122 41 M CA 0.892 56.231 55.300 0.065 0.000 1.179 41 M CB -0.697 31.983 32.600 0.133 0.000 1.335 41 M HN 0.167 nan 8.290 nan 0.000 0.465 42 R N 0.034 120.529 120.500 -0.008 0.000 2.105 42 R HA -0.148 4.200 4.340 0.014 0.000 0.239 42 R C 1.247 177.502 176.300 -0.075 0.000 1.135 42 R CA 1.615 57.680 56.100 -0.059 0.000 0.967 42 R CB -0.111 30.106 30.300 -0.139 0.000 0.861 42 R HN 0.388 nan 8.270 nan 0.000 0.442 43 C N 0.858 120.116 119.300 -0.070 0.000 2.480 43 C HA 0.344 4.813 4.460 0.014 0.000 0.317 43 C C 1.070 176.044 174.990 -0.026 0.000 1.300 43 C CA -0.126 58.858 59.018 -0.057 0.000 1.706 43 C CB -0.836 26.870 27.740 -0.057 0.000 1.840 43 C HN 0.762 nan 8.230 nan 0.000 0.596 44 G N 1.599 110.387 108.800 -0.019 0.000 2.361 44 G HA2 -0.263 3.705 3.960 0.014 0.000 0.294 44 G HA3 -0.263 3.705 3.960 0.014 0.000 0.294 44 G C 0.104 175.003 174.900 -0.001 0.000 1.004 44 G CA 0.345 45.440 45.100 -0.009 0.000 0.870 44 G HN 0.632 nan 8.290 nan 0.000 0.510 45 L N -0.756 120.470 121.223 0.004 0.000 2.488 45 L HA 0.643 4.992 4.340 0.014 0.000 0.249 45 L C 1.136 178.018 176.870 0.020 0.000 1.151 45 L CA -0.438 54.409 54.840 0.011 0.000 0.806 45 L CB 1.061 43.127 42.059 0.012 0.000 1.261 45 L HN 0.230 nan 8.230 nan 0.000 0.484 46 S N -0.808 114.907 115.700 0.025 0.000 2.608 46 S HA 0.137 4.615 4.470 0.014 0.000 0.291 46 S C 0.762 175.389 174.600 0.045 0.000 1.146 46 S CA -0.684 57.535 58.200 0.031 0.000 1.043 46 S CB 1.335 64.552 63.200 0.028 0.000 1.037 46 S HN 0.637 nan 8.310 nan 0.000 0.520 47 K N 1.720 122.150 120.400 0.050 0.000 2.362 47 K HA -0.098 4.231 4.320 0.014 0.000 0.202 47 K C 0.438 177.079 176.600 0.070 0.000 1.045 47 K CA 1.677 58.003 56.287 0.065 0.000 0.936 47 K CB -0.042 32.493 32.500 0.057 0.000 0.747 47 K HN 0.676 nan 8.250 nan 0.000 0.467 48 E N 0.994 121.230 120.200 0.059 0.000 2.609 48 E HA 0.069 4.428 4.350 0.014 0.000 0.208 48 E C -1.330 175.313 176.600 0.072 0.000 1.013 48 E CA -0.344 56.096 56.400 0.067 0.000 1.093 48 E CB 0.734 30.466 29.700 0.055 0.000 1.129 48 E HN 0.232 nan 8.360 nan 0.000 0.450 49 D N 1.800 122.239 120.400 0.064 0.000 2.256 49 D HA 0.122 4.770 4.640 0.014 0.000 0.240 49 D C -2.260 174.071 176.300 0.052 0.000 1.062 49 D CA -2.260 51.771 54.000 0.052 0.000 0.832 49 D CB 1.254 42.071 40.800 0.029 0.000 1.135 49 D HN -0.057 nan 8.370 nan 0.000 0.484 50 P HA -0.046 nan 4.420 nan 0.000 0.252 50 P C -0.324 176.953 177.300 -0.037 0.000 1.635 50 P CA -0.031 63.086 63.100 0.027 0.000 1.206 50 P CB 0.076 31.753 31.700 -0.037 0.000 1.911 51 V N 4.401 124.306 119.914 -0.016 0.000 2.472 51 V HA 0.463 4.591 4.120 0.014 0.000 0.290 51 V C -0.518 175.544 176.094 -0.054 0.000 1.037 51 V CA -0.722 61.552 62.300 -0.043 0.000 0.908 51 V CB 2.048 33.864 31.823 -0.012 0.000 0.985 51 V HN 0.157 nan 8.190 nan 0.000 0.454 52 V N 6.780 126.634 119.914 -0.100 0.000 2.914 52 V HA 0.573 4.701 4.120 0.014 0.000 0.314 52 V C -0.579 175.458 176.094 -0.097 0.000 1.084 52 V CA -0.540 61.698 62.300 -0.104 0.000 0.963 52 V CB 2.054 33.789 31.823 -0.146 0.000 1.025 52 V HN 1.119 nan 8.190 nan 0.000 0.432 53 C N 6.640 125.898 119.300 -0.070 0.000 2.251 53 C HA 0.769 5.237 4.460 0.014 0.000 0.323 53 C C -0.093 174.848 174.990 -0.080 0.000 1.241 53 C CA -0.421 58.572 59.018 -0.042 0.000 1.601 53 C CB -0.570 27.174 27.740 0.007 0.000 2.251 53 C HN 0.847 nan 8.230 nan 0.000 0.488 54 V N 4.208 124.068 119.914 -0.090 0.000 3.093 54 V HA 0.689 4.817 4.120 0.014 0.000 0.320 54 V C -0.685 175.228 176.094 -0.301 0.000 1.093 54 V CA -0.552 61.687 62.300 -0.103 0.000 1.016 54 V CB 1.689 33.520 31.823 0.013 0.000 1.096 54 V HN 0.855 nan 8.190 nan 0.000 0.452 55 Q N 0.620 120.240 119.800 -0.300 0.000 2.309 55 Q HA 0.361 4.710 4.340 0.014 0.000 0.254 55 Q C -0.791 175.046 176.000 -0.271 0.000 0.938 55 Q CA -0.339 55.057 55.803 -0.679 0.000 0.789 55 Q CB 1.264 29.683 28.738 -0.532 0.000 1.313 55 Q HN 0.993 nan 8.270 nan 0.000 0.438 56 W N 2.495 123.977 121.300 0.303 0.000 1.958 56 W HA -0.459 4.207 4.660 0.011 0.000 0.295 56 W C 0.670 177.347 176.519 0.264 0.000 1.869 56 W CA 1.275 58.805 57.345 0.308 0.000 2.138 56 W CB -1.137 28.446 29.460 0.205 0.000 0.945 56 W HN 0.666 nan 8.180 nan 0.000 0.448 57 N N 0.064 119.041 118.700 0.462 0.000 2.240 57 N HA 0.214 4.962 4.740 0.014 0.000 0.240 57 N C -0.962 174.673 175.510 0.207 0.000 1.277 57 N CA 0.483 53.716 53.050 0.305 0.000 0.873 57 N CB 0.958 39.592 38.487 0.246 0.000 1.222 57 N HN 0.192 nan 8.380 nan 0.000 0.507 58 S N 0.082 115.889 115.700 0.178 0.000 2.548 58 S HA 0.554 5.033 4.470 0.014 0.000 0.286 58 S C -0.475 174.140 174.600 0.025 0.000 1.098 58 S CA -0.756 57.500 58.200 0.094 0.000 0.930 58 S CB 1.889 65.151 63.200 0.104 0.000 1.070 58 S HN 0.032 nan 8.310 nan 0.000 0.480 59 I N 2.282 122.847 120.570 -0.008 0.000 2.472 59 I HA 0.318 4.497 4.170 0.014 0.000 0.290 59 I C 0.859 176.935 176.117 -0.068 0.000 1.016 59 I CA -0.619 60.651 61.300 -0.052 0.000 1.348 59 I CB 1.210 39.172 38.000 -0.062 0.000 1.417 59 I HN 0.861 nan 8.210 nan 0.000 0.521 60 I N 2.149 122.661 120.570 -0.097 0.000 4.439 60 I HA 0.613 4.791 4.170 0.014 0.000 0.331 60 I C 0.270 176.279 176.117 -0.180 0.000 1.345 60 I CA -0.139 61.080 61.300 -0.134 0.000 1.193 60 I CB 0.750 38.663 38.000 -0.145 0.000 1.221 60 I HN 0.462 nan 8.210 nan 0.000 0.429 61 A N 1.054 123.793 122.820 -0.136 0.000 2.512 61 A HA 0.704 5.033 4.320 0.014 0.000 0.294 61 A C -1.332 176.195 177.584 -0.095 0.000 1.054 61 A CA -0.368 51.592 52.037 -0.128 0.000 0.756 61 A CB 1.660 20.595 19.000 -0.110 0.000 1.293 61 A HN -0.019 nan 8.150 nan 0.000 0.395 62 V N 3.055 122.903 119.914 -0.110 0.000 2.376 62 V HA 0.473 4.601 4.120 0.014 0.000 0.287 62 V C 0.741 176.763 176.094 -0.121 0.000 1.015 62 V CA -0.187 62.044 62.300 -0.115 0.000 0.834 62 V CB 1.355 33.091 31.823 -0.144 0.000 1.001 62 V HN 1.190 nan 8.190 nan 0.000 0.428 63 S N 3.750 119.428 115.700 -0.036 0.000 2.563 63 S HA 0.128 4.606 4.470 0.014 0.000 0.284 63 S C 0.747 175.357 174.600 0.017 0.000 1.331 63 S CA 0.010 58.242 58.200 0.052 0.000 1.047 63 S CB 0.238 63.486 63.200 0.080 0.000 0.859 63 S HN 0.539 nan 8.310 nan 0.000 0.514 64 Y N 1.463 121.779 120.300 0.027 0.000 2.483 64 Y HA -0.015 4.544 4.550 0.016 0.000 0.291 64 Y C 2.563 178.480 175.900 0.029 0.000 1.143 64 Y CA 1.005 59.118 58.100 0.022 0.000 1.289 64 Y CB -1.004 37.467 38.460 0.018 0.000 0.983 64 Y HN 0.885 nan 8.280 nan 0.000 0.556 65 A N -0.051 122.871 122.820 0.170 0.000 1.873 65 A HA -0.060 4.268 4.320 0.014 0.000 0.215 65 A C 2.360 180.051 177.584 0.178 0.000 1.186 65 A CA 1.599 53.721 52.037 0.142 0.000 0.616 65 A CB -1.026 18.054 19.000 0.133 0.000 0.823 65 A HN 0.340 nan 8.150 nan 0.000 0.442 66 A N -0.825 122.087 122.820 0.152 0.000 2.206 66 A HA 0.054 4.382 4.320 0.014 0.000 0.211 66 A C 2.061 179.734 177.584 0.149 0.000 1.158 66 A CA 0.700 52.857 52.037 0.199 0.000 0.761 66 A CB -0.336 18.692 19.000 0.046 0.000 0.801 66 A HN 0.526 nan 8.150 nan 0.000 0.473 67 R N -0.101 120.418 120.500 0.031 0.000 2.153 67 R HA 0.004 4.352 4.340 0.014 0.000 0.218 67 R C 1.601 177.888 176.300 -0.022 0.000 1.072 67 R CA 1.016 57.090 56.100 -0.044 0.000 0.990 67 R CB -0.155 30.040 30.300 -0.175 0.000 0.889 67 R HN 0.430 nan 8.270 nan 0.000 0.452 68 K N -0.066 120.307 120.400 -0.046 0.000 2.281 68 K HA -0.151 4.177 4.320 0.014 0.000 0.203 68 K C 0.796 177.233 176.600 -0.272 0.000 1.046 68 K CA 1.236 57.414 56.287 -0.181 0.000 0.938 68 K CB 0.033 32.360 32.500 -0.288 0.000 0.737 68 K HN 0.275 nan 8.250 nan 0.000 0.458 69 Y N -0.548 119.736 120.300 -0.026 0.000 2.461 69 Y HA 0.124 4.683 4.550 0.014 0.000 0.277 69 Y C 1.521 177.402 175.900 -0.032 0.000 1.182 69 Y CA 0.276 58.360 58.100 -0.026 0.000 1.276 69 Y CB 0.724 39.167 38.460 -0.029 0.000 1.087 69 Y HN 0.209 nan 8.280 nan 0.000 0.519 70 G N 0.226 109.061 108.800 0.059 0.000 2.199 70 G HA2 -0.313 3.655 3.960 0.014 0.000 0.254 70 G HA3 -0.313 3.655 3.960 0.014 0.000 0.254 70 G C 0.096 175.003 174.900 0.012 0.000 0.982 70 G CA -0.101 45.012 45.100 0.021 0.000 0.632 70 G HN 0.162 nan 8.290 nan 0.000 0.529 71 I N 2.424 123.012 120.570 0.031 0.000 2.710 71 I HA 0.438 4.616 4.170 0.014 0.000 0.286 71 I C 1.082 177.173 176.117 -0.044 0.000 1.181 71 I CA 1.162 62.458 61.300 -0.008 0.000 1.430 71 I CB 1.184 39.176 38.000 -0.013 0.000 1.367 71 I HN 0.589 nan 8.210 nan 0.000 0.577 72 S N 5.152 120.821 115.700 -0.051 0.000 2.794 72 S HA 0.589 5.068 4.470 0.014 0.000 0.299 72 S C 0.647 175.207 174.600 -0.066 0.000 1.179 72 S CA -0.919 57.239 58.200 -0.070 0.000 0.838 72 S CB 1.320 64.485 63.200 -0.060 0.000 1.206 72 S HN 0.529 nan 8.310 nan 0.000 0.523 73 R N -0.202 120.256 120.500 -0.071 0.000 2.148 73 R HA 0.222 4.571 4.340 0.014 0.000 0.227 73 R C 1.340 177.616 176.300 -0.041 0.000 1.103 73 R CA 1.368 57.429 56.100 -0.064 0.000 0.983 73 R CB -0.484 29.774 30.300 -0.071 0.000 0.874 73 R HN 0.751 nan 8.270 nan 0.000 0.451 74 M N 1.286 120.866 119.600 -0.033 0.000 2.752 74 M HA 0.091 4.579 4.480 0.014 0.000 0.216 74 M C -0.796 175.498 176.300 -0.011 0.000 1.261 74 M CA 0.471 55.760 55.300 -0.018 0.000 1.020 74 M CB 0.204 32.794 32.600 -0.017 0.000 1.686 74 M HN 0.016 nan 8.290 nan 0.000 0.447 75 D N 0.477 120.869 120.400 -0.014 0.000 2.490 75 D HA 0.373 5.021 4.640 0.014 0.000 0.232 75 D C -0.266 176.035 176.300 0.002 0.000 1.053 75 D CA -0.094 53.901 54.000 -0.007 0.000 0.914 75 D CB 2.345 43.134 40.800 -0.018 0.000 1.431 75 D HN 0.099 nan 8.370 nan 0.000 0.483 76 T N -1.722 112.842 114.554 0.016 0.000 2.824 76 T HA 0.380 4.739 4.350 0.014 0.000 0.280 76 T C 1.996 176.714 174.700 0.029 0.000 0.995 76 T CA -0.738 61.386 62.100 0.039 0.000 1.009 76 T CB 0.888 69.793 68.868 0.061 0.000 0.955 76 T HN 0.363 nan 8.240 nan 0.000 0.452 77 I N 0.471 121.065 120.570 0.040 0.000 2.161 77 I HA -0.358 3.821 4.170 0.014 0.000 0.246 77 I C 2.696 178.827 176.117 0.022 0.000 1.048 77 I CA 1.484 62.786 61.300 0.004 0.000 1.314 77 I CB -0.805 37.253 38.000 0.096 0.000 1.014 77 I HN 0.602 nan 8.210 nan 0.000 0.418 78 Q N 1.029 120.876 119.800 0.079 0.000 2.030 78 Q HA -0.211 4.137 4.340 0.014 0.000 0.204 78 Q C 2.156 178.176 176.000 0.033 0.000 0.986 78 Q CA 1.831 57.678 55.803 0.073 0.000 0.843 78 Q CB -0.445 28.345 28.738 0.086 0.000 0.904 78 Q HN 0.655 nan 8.270 nan 0.000 0.420 79 E N 0.604 120.820 120.200 0.025 0.000 2.077 79 E HA -0.143 4.216 4.350 0.014 0.000 0.193 79 E C 1.964 178.559 176.600 -0.008 0.000 0.989 79 E CA 0.948 57.354 56.400 0.011 0.000 0.800 79 E CB -0.135 29.572 29.700 0.012 0.000 0.746 79 E HN 0.338 nan 8.360 nan 0.000 0.452 80 A N 1.386 124.192 122.820 -0.024 0.000 1.908 80 A HA -0.175 4.153 4.320 0.014 0.000 0.218 80 A C 2.198 179.738 177.584 -0.073 0.000 1.181 80 A CA 1.120 53.126 52.037 -0.051 0.000 0.627 80 A CB -0.693 18.260 19.000 -0.078 0.000 0.818 80 A HN 0.150 nan 8.150 nan 0.000 0.445 81 L N -1.024 120.156 121.223 -0.072 0.000 2.265 81 L HA -0.158 4.190 4.340 0.014 0.000 0.215 81 L C 2.172 179.009 176.870 -0.056 0.000 1.117 81 L CA 1.332 56.124 54.840 -0.080 0.000 0.782 81 L CB -0.335 41.694 42.059 -0.050 0.000 0.914 81 L HN 0.357 nan 8.230 nan 0.000 0.441 82 K N -0.148 120.234 120.400 -0.029 0.000 2.459 82 K HA -0.040 4.289 4.320 0.014 0.000 0.193 82 K C 1.598 178.191 176.600 -0.013 0.000 1.030 82 K CA 0.473 56.751 56.287 -0.014 0.000 1.026 82 K CB 0.219 32.719 32.500 0.001 0.000 0.809 82 K HN 0.295 nan 8.250 nan 0.000 0.504 83 K N -0.685 119.700 120.400 -0.025 0.000 2.348 83 K HA 0.093 4.421 4.320 0.014 0.000 0.194 83 K C 0.115 176.695 176.600 -0.034 0.000 1.052 83 K CA 0.166 56.455 56.287 0.003 0.000 1.004 83 K CB 0.905 33.417 32.500 0.020 0.000 0.873 83 K HN 0.010 nan 8.250 nan 0.000 0.523 84 C N 1.627 120.835 119.300 -0.152 0.000 3.199 84 C HA 0.101 4.569 4.460 0.014 0.000 0.376 84 C C 1.322 176.146 174.990 -0.276 0.000 1.023 84 C CA -0.677 58.122 59.018 -0.364 0.000 1.304 84 C CB -0.250 26.997 27.740 -0.822 0.000 1.676 84 C HN 0.526 nan 8.230 nan 0.000 0.553 85 S N 2.442 118.036 115.700 -0.177 0.000 2.465 85 S HA -0.125 4.353 4.470 0.014 0.000 0.241 85 S C 1.010 175.531 174.600 -0.131 0.000 1.000 85 S CA 1.457 59.586 58.200 -0.118 0.000 0.964 85 S CB -0.260 62.902 63.200 -0.063 0.000 0.763 85 S HN 0.839 nan 8.310 nan 0.000 0.512 86 N N 1.225 119.813 118.700 -0.187 0.000 2.314 86 N HA 0.253 5.001 4.740 0.014 0.000 0.200 86 N C -0.056 175.344 175.510 -0.184 0.000 1.135 86 N CA -0.118 52.841 53.050 -0.152 0.000 0.835 86 N CB -0.164 38.246 38.487 -0.127 0.000 0.989 86 N HN 0.400 nan 8.380 nan 0.000 0.478 87 L N 1.159 122.241 121.223 -0.235 0.000 2.514 87 L HA 0.060 4.408 4.340 0.014 0.000 0.280 87 L C -0.199 176.550 176.870 -0.202 0.000 1.223 87 L CA 0.333 55.033 54.840 -0.234 0.000 0.864 87 L CB 0.387 42.294 42.059 -0.254 0.000 1.118 87 L HN -0.049 nan 8.230 nan 0.000 0.494 88 I N 7.467 127.932 120.570 -0.175 0.000 2.377 88 I HA 0.305 4.483 4.170 0.014 0.000 0.282 88 I C -2.092 173.890 176.117 -0.226 0.000 1.091 88 I CA -1.689 59.520 61.300 -0.152 0.000 1.207 88 I CB 0.650 38.606 38.000 -0.073 0.000 1.429 88 I HN 0.492 nan 8.210 nan 0.000 0.491 89 P HA 0.316 nan 4.420 nan 0.000 0.282 89 P C -0.526 176.550 177.300 -0.373 0.000 1.262 89 P CA -0.051 62.663 63.100 -0.643 0.000 0.773 89 P CB 1.218 32.060 31.700 -1.431 0.000 0.879 90 I N 3.425 123.924 120.570 -0.118 0.000 2.418 90 I HA 0.253 4.432 4.170 0.014 0.000 0.287 90 I C 0.705 176.959 176.117 0.228 0.000 1.008 90 I CA -0.894 60.486 61.300 0.132 0.000 1.104 90 I CB 1.546 39.585 38.000 0.065 0.000 1.264 90 I HN 0.432 nan 8.210 nan 0.000 0.438 91 H N 5.400 124.666 119.070 0.326 0.000 2.582 91 H HA 0.217 4.780 4.556 0.013 0.000 0.345 91 H C -0.089 175.361 175.328 0.203 0.000 1.104 91 H CA -0.093 56.100 56.048 0.242 0.000 1.390 91 H CB 1.579 31.491 29.762 0.251 0.000 1.461 91 H HN 0.737 nan 8.280 nan 0.000 0.551 92 T N 1.283 115.823 114.554 -0.023 0.000 2.734 92 T HA 0.396 4.754 4.350 0.014 0.000 0.314 92 T C 0.533 175.283 174.700 0.082 0.000 1.057 92 T CA -0.389 61.767 62.100 0.094 0.000 1.047 92 T CB 0.489 69.312 68.868 -0.075 0.000 0.991 92 T HN 0.673 nan 8.240 nan 0.000 0.540 93 A N 0.861 123.439 122.820 -0.403 0.000 2.386 93 A HA 0.626 4.955 4.320 0.014 0.000 0.248 93 A C 0.450 177.840 177.584 -0.323 0.000 1.082 93 A CA -0.256 51.408 52.037 -0.622 0.000 0.789 93 A CB -0.199 18.093 19.000 -1.179 0.000 1.025 93 A HN 1.826 nan 8.150 nan 0.000 0.490 94 V N -1.792 117.961 119.914 -0.268 0.000 3.147 94 V HA 0.808 4.936 4.120 0.014 0.000 0.306 94 V C -0.856 175.162 176.094 -0.127 0.000 1.209 94 V CA -1.075 61.163 62.300 -0.103 0.000 1.023 94 V CB 1.377 33.183 31.823 -0.029 0.000 1.059 94 V HN 0.676 nan 8.190 nan 0.000 0.435 95 F N 1.210 121.199 119.950 0.065 0.000 2.377 95 F HA 0.714 5.249 4.527 0.013 0.000 0.328 95 F C 0.456 176.279 175.800 0.038 0.000 1.094 95 F CA -0.287 57.704 58.000 -0.015 0.000 1.093 95 F CB 1.545 40.553 39.000 0.013 0.000 1.214 95 F HN 0.616 nan 8.300 nan 0.000 0.518 96 K N 2.095 122.529 120.400 0.056 0.000 2.221 96 K HA 0.241 4.569 4.320 0.014 0.000 0.258 96 K C -0.480 175.923 176.600 -0.329 0.000 0.944 96 K CA -0.896 55.384 56.287 -0.012 0.000 0.823 96 K CB 1.168 33.673 32.500 0.009 0.000 1.113 96 K HN 0.564 nan 8.250 nan 0.000 0.431 97 K N 2.523 122.544 120.400 -0.631 0.000 2.440 97 K HA -0.097 4.231 4.320 0.014 0.000 0.275 97 K C 0.450 176.699 176.600 -0.585 0.000 1.082 97 K CA 1.654 57.333 56.287 -1.014 0.000 1.135 97 K CB -0.275 31.494 32.500 -1.219 0.000 0.864 97 K HN 0.908 nan 8.250 nan 0.000 0.479 98 G N 3.321 111.822 108.800 -0.499 0.000 2.307 98 G HA2 -0.214 3.754 3.960 0.014 0.000 0.210 98 G HA3 -0.214 3.754 3.960 0.014 0.000 0.210 98 G C -0.393 174.394 174.900 -0.189 0.000 1.005 98 G CA -0.169 44.755 45.100 -0.294 0.000 0.634 98 G HN 0.639 nan 8.290 nan 0.000 0.496 99 E N 1.382 121.456 120.200 -0.210 0.000 2.242 99 E HA 0.463 4.822 4.350 0.014 0.000 0.275 99 E C -0.569 175.978 176.600 -0.090 0.000 1.002 99 E CA -0.127 56.173 56.400 -0.166 0.000 0.841 99 E CB 0.954 30.365 29.700 -0.482 0.000 1.109 99 E HN 0.358 nan 8.360 nan 0.000 0.394 100 D N 2.088 122.546 120.400 0.097 0.000 2.722 100 D HA 0.128 4.777 4.640 0.014 0.000 0.239 100 D C -0.554 175.962 176.300 0.360 0.000 1.249 100 D CA -0.402 53.710 54.000 0.187 0.000 0.830 100 D CB -0.775 40.103 40.800 0.129 0.000 1.025 100 D HN 0.304 nan 8.370 nan 0.000 0.486 101 F N -1.577 118.482 119.950 0.181 0.000 2.654 101 F HA 0.499 5.034 4.527 0.014 0.000 0.314 101 F C -0.800 174.776 175.800 -0.373 0.000 1.116 101 F CA -1.969 55.981 58.000 -0.083 0.000 1.017 101 F CB 0.549 39.423 39.000 -0.209 0.000 1.285 101 F HN -0.071 nan 8.300 nan 0.000 0.448 102 W N 2.897 123.673 121.300 -0.874 0.000 2.089 102 W HA 0.785 5.453 4.660 0.014 0.000 0.362 102 W C -1.289 174.945 176.519 -0.475 0.000 1.362 102 W CA -0.709 55.937 57.345 -1.164 0.000 1.460 102 W CB 0.722 29.248 29.460 -1.556 0.000 1.204 102 W HN 1.060 nan 8.180 nan 0.000 0.657 103 Q N -0.303 119.412 119.800 -0.142 0.000 2.633 103 Q HA 0.316 4.665 4.340 0.014 0.000 0.289 103 Q C -2.393 173.551 176.000 -0.094 0.000 0.940 103 Q CA -0.752 54.986 55.803 -0.109 0.000 0.785 103 Q CB 2.326 31.045 28.738 -0.033 0.000 1.467 103 Q HN 0.580 nan 8.270 nan 0.000 0.401 104 Y N 1.538 121.875 120.300 0.060 0.000 2.434 104 Y HA 0.293 4.851 4.550 0.013 0.000 0.341 104 Y C -0.341 175.635 175.900 0.127 0.000 0.965 104 Y CA -0.432 57.709 58.100 0.070 0.000 1.205 104 Y CB 1.015 39.542 38.460 0.112 0.000 1.121 104 Y HN 0.596 nan 8.280 nan 0.000 0.507 105 H N 3.308 122.486 119.070 0.179 0.000 2.640 105 H HA 0.054 4.618 4.556 0.013 0.000 0.220 105 H C -0.494 174.876 175.328 0.069 0.000 1.852 105 H CA -0.840 55.242 56.048 0.056 0.000 1.275 105 H CB -0.004 29.712 29.762 -0.077 0.000 1.675 105 H HN 0.656 nan 8.280 nan 0.000 0.523 106 D N 0.423 120.949 120.400 0.211 0.000 2.423 106 D HA -0.011 4.637 4.640 0.014 0.000 0.238 106 D C 1.444 177.799 176.300 0.092 0.000 1.142 106 D CA 1.482 55.566 54.000 0.140 0.000 0.884 106 D CB 1.437 42.282 40.800 0.076 0.000 1.199 106 D HN 0.799 nan 8.370 nan 0.000 0.438 107 G N 0.977 109.842 108.800 0.108 0.000 2.253 107 G HA2 -0.280 3.688 3.960 0.014 0.000 0.251 107 G HA3 -0.280 3.688 3.960 0.014 0.000 0.251 107 G C 0.446 175.326 174.900 -0.035 0.000 0.998 107 G CA 0.331 45.468 45.100 0.061 0.000 0.621 107 G HN 0.616 nan 8.290 nan 0.000 0.524 108 C N 0.599 119.857 119.300 -0.070 0.000 2.351 108 C HA 0.947 5.415 4.460 0.014 0.000 0.359 108 C C 0.875 175.571 174.990 -0.490 0.000 1.193 108 C CA 0.517 59.399 59.018 -0.227 0.000 2.270 108 C CB 0.765 28.416 27.740 -0.148 0.000 2.369 108 C HN 1.881 nan 8.230 nan 0.000 0.553 109 G N 0.407 108.779 108.800 -0.713 0.000 2.368 109 G HA2 0.318 4.286 3.960 0.014 0.000 0.301 109 G HA3 0.318 4.286 3.960 0.014 0.000 0.301 109 G C 0.313 174.723 174.900 -0.817 0.000 1.640 109 G CA 0.235 44.677 45.100 -1.096 0.000 0.941 109 G HN 1.079 nan 8.290 nan 0.000 0.695 110 S N -0.755 114.782 115.700 -0.271 0.000 2.420 110 S HA -0.197 4.281 4.470 0.014 0.000 0.237 110 S C 1.867 176.456 174.600 -0.017 0.000 1.023 110 S CA 2.381 60.561 58.200 -0.033 0.000 0.991 110 S CB -0.620 62.690 63.200 0.184 0.000 0.792 110 S HN 1.667 nan 8.310 nan 0.000 0.488 111 W N 1.697 123.047 121.300 0.083 0.000 3.077 111 W HA 0.560 5.225 4.660 0.007 0.000 0.245 111 W C -0.320 176.225 176.519 0.044 0.000 1.316 111 W CA -0.693 56.687 57.345 0.058 0.000 1.537 111 W CB -0.666 28.825 29.460 0.051 0.000 1.131 111 W HN -0.044 nan 8.180 nan 0.000 0.695 112 V N 3.471 123.089 119.914 -0.493 0.000 2.546 112 V HA 0.002 4.130 4.120 0.014 0.000 0.284 112 V C 1.371 177.391 176.094 -0.122 0.000 1.050 112 V CA -0.478 61.634 62.300 -0.313 0.000 0.981 112 V CB 1.564 33.130 31.823 -0.428 0.000 0.990 112 V HN 0.106 nan 8.190 nan 0.000 0.474 113 Q N 1.468 121.240 119.800 -0.045 0.000 2.016 113 Q HA -0.084 4.265 4.340 0.014 0.000 0.200 113 Q C 1.046 177.025 176.000 -0.035 0.000 0.978 113 Q CA 0.783 56.575 55.803 -0.019 0.000 0.833 113 Q CB -0.368 28.373 28.738 0.004 0.000 0.895 113 Q HN 0.860 nan 8.270 nan 0.000 0.427 114 D N 2.794 123.168 120.400 -0.044 0.000 2.662 114 D HA -0.086 4.563 4.640 0.014 0.000 0.237 114 D C -1.592 174.676 176.300 -0.053 0.000 1.154 114 D CA -0.617 53.356 54.000 -0.044 0.000 0.861 114 D CB 0.867 41.636 40.800 -0.050 0.000 1.146 114 D HN 0.071 nan 8.370 nan 0.000 0.518 115 P HA 0.022 nan 4.420 nan 0.000 0.252 115 P C 0.208 177.487 177.300 -0.034 0.000 1.265 115 P CA 0.211 63.292 63.100 -0.031 0.000 0.775 115 P CB 0.343 32.032 31.700 -0.019 0.000 1.128 116 A N 0.076 122.869 122.820 -0.045 0.000 2.211 116 A HA 0.168 4.496 4.320 0.014 0.000 0.208 116 A C 1.619 179.162 177.584 -0.068 0.000 1.250 116 A CA 0.101 52.110 52.037 -0.047 0.000 0.935 116 A CB 0.028 19.002 19.000 -0.043 0.000 0.982 116 A HN 0.036 nan 8.150 nan 0.000 0.490 117 K N 1.102 121.449 120.400 -0.088 0.000 2.708 117 K HA 0.177 4.505 4.320 0.014 0.000 0.219 117 K C -0.332 176.178 176.600 -0.151 0.000 1.068 117 K CA -0.027 56.185 56.287 -0.124 0.000 1.212 117 K CB 0.192 32.613 32.500 -0.132 0.000 0.978 117 K HN 0.373 nan 8.250 nan 0.000 0.475 118 Q N 0.481 120.221 119.800 -0.100 0.000 2.214 118 Q HA 0.355 4.703 4.340 0.014 0.000 0.251 118 Q C 0.034 176.025 176.000 -0.014 0.000 0.936 118 Q CA -0.303 55.454 55.803 -0.078 0.000 0.894 118 Q CB 1.758 30.479 28.738 -0.029 0.000 1.252 118 Q HN 0.234 nan 8.270 nan 0.000 0.448 119 I N 1.686 122.268 120.570 0.020 0.000 2.697 119 I HA 0.076 4.254 4.170 0.014 0.000 0.279 119 I C 0.244 176.566 176.117 0.341 0.000 1.171 119 I CA -0.485 60.891 61.300 0.128 0.000 1.135 119 I CB 0.798 38.718 38.000 -0.133 0.000 1.445 119 I HN 0.456 nan 8.210 nan 0.000 0.541 120 S N 2.533 118.424 115.700 0.318 0.000 2.558 120 S HA -0.017 4.461 4.470 0.014 0.000 0.293 120 S C 0.816 175.534 174.600 0.197 0.000 1.292 120 S CA -0.480 57.840 58.200 0.200 0.000 1.063 120 S CB 1.779 65.034 63.200 0.092 0.000 0.831 120 S HN 0.418 nan 8.310 nan 0.000 0.499 121 V N 2.579 122.429 119.914 -0.106 0.000 3.646 121 V HA 0.054 4.182 4.120 0.014 0.000 0.277 121 V C 1.560 177.488 176.094 -0.276 0.000 1.274 121 V CA 0.882 62.806 62.300 -0.627 0.000 1.164 121 V CB -1.169 29.925 31.823 -1.216 0.000 0.926 121 V HN 0.957 nan 8.190 nan 0.000 0.442 122 E N -0.429 119.722 120.200 -0.081 0.000 2.140 122 E HA -0.021 4.337 4.350 0.014 0.000 0.191 122 E C 0.708 177.389 176.600 0.136 0.000 0.973 122 E CA 1.044 57.441 56.400 -0.005 0.000 0.829 122 E CB 0.121 29.814 29.700 -0.012 0.000 0.781 122 E HN 0.591 nan 8.360 nan 0.000 0.466 123 D N -0.267 120.140 120.400 0.012 0.000 2.501 123 D HA 0.121 4.770 4.640 0.014 0.000 0.224 123 D C -0.171 175.948 176.300 -0.300 0.000 1.202 123 D CA 0.100 54.024 54.000 -0.126 0.000 0.829 123 D CB 0.546 41.133 40.800 -0.354 0.000 1.023 123 D HN 0.114 nan 8.370 nan 0.000 0.499 124 H N 0.635 119.896 119.070 0.318 0.000 2.821 124 H HA 0.451 5.014 4.556 0.013 0.000 0.373 124 H C -0.539 175.152 175.328 0.605 0.000 1.165 124 H CA -0.438 55.844 56.048 0.389 0.000 1.154 124 H CB 2.702 32.721 29.762 0.428 0.000 1.765 124 H HN -0.176 nan 8.280 nan 0.000 0.549 125 K N 1.940 122.789 120.400 0.748 0.000 2.471 125 K HA 0.350 4.679 4.320 0.014 0.000 0.252 125 K C -0.929 176.019 176.600 0.580 0.000 0.938 125 K CA -0.629 56.075 56.287 0.695 0.000 0.796 125 K CB 1.901 34.762 32.500 0.602 0.000 1.161 125 K HN 0.261 nan 8.250 nan 0.000 0.425 126 V N 2.593 122.808 119.914 0.501 0.000 2.763 126 V HA 0.024 4.153 4.120 0.014 0.000 0.306 126 V C 0.334 176.555 176.094 0.212 0.000 1.059 126 V CA 0.261 62.686 62.300 0.209 0.000 1.138 126 V CB 1.272 33.127 31.823 0.052 0.000 0.940 126 V HN 0.796 nan 8.190 nan 0.000 0.489 127 S N 4.062 119.785 115.700 0.039 0.000 2.532 127 S HA 0.675 5.153 4.470 0.014 0.000 0.301 127 S C -0.071 174.388 174.600 -0.235 0.000 1.083 127 S CA -0.775 57.385 58.200 -0.066 0.000 1.025 127 S CB 1.157 64.114 63.200 -0.404 0.000 1.056 127 S HN 0.579 nan 8.310 nan 0.000 0.494 128 L N 3.535 124.650 121.223 -0.180 0.000 3.122 128 L HA 0.381 4.730 4.340 0.014 0.000 0.274 128 L C 1.822 178.524 176.870 -0.280 0.000 1.222 128 L CA -0.061 54.716 54.840 -0.106 0.000 1.028 128 L CB 0.089 42.239 42.059 0.151 0.000 1.386 128 L HN 0.735 nan 8.230 nan 0.000 0.578 129 E N 1.874 121.774 120.200 -0.499 0.000 2.038 129 E HA -0.195 4.163 4.350 0.014 0.000 0.195 129 E C -0.689 175.651 176.600 -0.432 0.000 1.000 129 E CA 1.458 57.628 56.400 -0.383 0.000 0.803 129 E CB -0.335 29.137 29.700 -0.380 0.000 0.750 129 E HN 0.264 nan 8.360 nan 0.000 0.448 130 P HA -0.206 nan 4.420 nan 0.000 0.217 130 P C 0.630 177.580 177.300 -0.583 0.000 1.158 130 P CA 1.724 64.422 63.100 -0.671 0.000 0.887 130 P CB -0.226 30.887 31.700 -0.979 0.000 0.792 131 Y N -1.187 118.857 120.300 -0.426 0.000 2.293 131 Y HA -0.079 4.480 4.550 0.014 0.000 0.291 131 Y C 2.591 178.500 175.900 0.015 0.000 1.137 131 Y CA 0.741 58.593 58.100 -0.414 0.000 1.202 131 Y CB -0.578 37.332 38.460 -0.916 0.000 0.990 131 Y HN -0.154 nan 8.280 nan 0.000 0.537 132 R N 0.153 120.708 120.500 0.092 0.000 2.062 132 R HA -0.069 4.279 4.340 0.014 0.000 0.229 132 R C 2.341 178.713 176.300 0.119 0.000 1.128 132 R CA 0.816 57.001 56.100 0.142 0.000 0.960 132 R CB -0.208 30.140 30.300 0.081 0.000 0.855 132 R HN 0.261 nan 8.270 nan 0.000 0.432 133 R N 0.888 121.417 120.500 0.048 0.000 2.113 133 R HA -0.160 4.188 4.340 0.014 0.000 0.244 133 R C 1.937 178.312 176.300 0.126 0.000 1.142 133 R CA 1.342 57.483 56.100 0.068 0.000 0.953 133 R CB -0.302 30.021 30.300 0.039 0.000 0.860 133 R HN 0.310 nan 8.270 nan 0.000 0.438 134 E N 0.322 120.622 120.200 0.166 0.000 2.046 134 E HA -0.088 4.270 4.350 0.014 0.000 0.190 134 E C 1.946 178.779 176.600 0.389 0.000 0.982 134 E CA 0.845 57.426 56.400 0.301 0.000 0.800 134 E CB -0.522 29.381 29.700 0.337 0.000 0.756 134 E HN 0.156 nan 8.360 nan 0.000 0.449 135 S N 0.990 116.958 115.700 0.446 0.000 2.368 135 S HA -0.293 4.186 4.470 0.014 0.000 0.226 135 S C 2.126 176.848 174.600 0.203 0.000 1.044 135 S CA 2.122 60.508 58.200 0.311 0.000 1.062 135 S CB -0.096 63.251 63.200 0.244 0.000 0.931 135 S HN 0.215 nan 8.310 nan 0.000 0.440 136 R N 0.710 121.310 120.500 0.167 0.000 2.083 136 R HA -0.086 4.262 4.340 0.014 0.000 0.237 136 R C 2.393 178.770 176.300 0.128 0.000 1.137 136 R CA 1.884 58.058 56.100 0.124 0.000 0.951 136 R CB -0.288 30.064 30.300 0.088 0.000 0.851 136 R HN 0.411 nan 8.270 nan 0.000 0.434 137 K N 0.016 120.497 120.400 0.134 0.000 2.015 137 K HA -0.241 4.087 4.320 0.014 0.000 0.220 137 K C 2.161 178.815 176.600 0.090 0.000 1.055 137 K CA 1.978 58.326 56.287 0.102 0.000 0.951 137 K CB -0.493 32.075 32.500 0.114 0.000 0.725 137 K HN 0.313 nan 8.250 nan 0.000 0.449 138 A N 1.393 124.302 122.820 0.149 0.000 1.927 138 A HA -0.230 4.098 4.320 0.014 0.000 0.220 138 A C 2.154 179.816 177.584 0.130 0.000 1.185 138 A CA 1.749 53.842 52.037 0.093 0.000 0.639 138 A CB -0.698 18.460 19.000 0.264 0.000 0.820 138 A HN 0.298 nan 8.150 nan 0.000 0.451 139 L N -0.323 121.063 121.223 0.271 0.000 2.017 139 L HA -0.143 4.205 4.340 0.014 0.000 0.208 139 L C 2.305 179.304 176.870 0.214 0.000 1.073 139 L CA 2.321 57.366 54.840 0.341 0.000 0.745 139 L CB -0.497 41.675 42.059 0.188 0.000 0.894 139 L HN 0.376 nan 8.230 nan 0.000 0.432 140 K N -0.478 119.987 120.400 0.109 0.000 2.063 140 K HA -0.155 4.174 4.320 0.014 0.000 0.208 140 K C 2.042 178.656 176.600 0.023 0.000 1.048 140 K CA 1.867 58.192 56.287 0.063 0.000 0.928 140 K CB -0.360 32.164 32.500 0.040 0.000 0.713 140 K HN 0.375 nan 8.250 nan 0.000 0.442 141 I N 0.125 120.663 120.570 -0.055 0.000 2.567 141 I HA -0.234 3.944 4.170 0.014 0.000 0.257 141 I C 1.785 177.784 176.117 -0.196 0.000 1.184 141 I CA 1.204 62.406 61.300 -0.164 0.000 1.451 141 I CB -0.222 37.605 38.000 -0.290 0.000 1.089 141 I HN 0.071 nan 8.210 nan 0.000 0.441 142 F N 1.137 121.093 119.950 0.010 0.000 2.123 142 F HA -0.065 4.470 4.527 0.013 0.000 0.289 142 F C 2.400 178.203 175.800 0.005 0.000 1.099 142 F CA 0.952 58.952 58.000 0.001 0.000 1.234 142 F CB -0.287 38.707 39.000 -0.009 0.000 1.034 142 F HN -0.226 nan 8.300 nan 0.000 0.479 143 K N 0.246 120.774 120.400 0.213 0.000 2.442 143 K HA -0.153 4.176 4.320 0.014 0.000 0.200 143 K C 1.820 178.467 176.600 0.079 0.000 1.045 143 K CA 1.424 57.784 56.287 0.122 0.000 0.937 143 K CB -0.418 32.140 32.500 0.096 0.000 0.757 143 K HN 0.306 nan 8.250 nan 0.000 0.474 144 S N -0.760 114.978 115.700 0.062 0.000 2.524 144 S HA 0.147 4.625 4.470 0.014 0.000 0.216 144 S C 1.684 176.304 174.600 0.032 0.000 0.987 144 S CA 0.233 58.453 58.200 0.033 0.000 0.909 144 S CB 0.602 63.808 63.200 0.009 0.000 0.781 144 S HN 0.233 nan 8.310 nan 0.000 0.521 145 A N -0.485 122.366 122.820 0.052 0.000 2.382 145 A HA 0.546 4.874 4.320 0.014 0.000 0.228 145 A C 0.525 178.148 177.584 0.065 0.000 1.217 145 A CA -0.014 52.053 52.037 0.049 0.000 0.923 145 A CB -0.075 18.952 19.000 0.045 0.000 0.979 145 A HN 0.578 nan 8.150 nan 0.000 0.515 146 C N 0.982 120.331 119.300 0.081 0.000 2.608 146 C HA 0.458 4.926 4.460 0.014 0.000 0.325 146 C C 0.746 175.771 174.990 0.057 0.000 1.147 146 C CA -0.257 58.803 59.018 0.070 0.000 1.359 146 C CB 1.180 28.970 27.740 0.083 0.000 1.912 146 C HN 0.617 nan 8.230 nan 0.000 0.466 147 D N 2.880 123.305 120.400 0.043 0.000 2.224 147 D HA -0.080 4.568 4.640 0.014 0.000 0.205 147 D C 0.328 176.647 176.300 0.031 0.000 0.965 147 D CA 0.690 54.711 54.000 0.035 0.000 0.852 147 D CB 0.230 41.046 40.800 0.028 0.000 0.947 147 D HN 0.361 nan 8.370 nan 0.000 0.494 148 L N 1.412 122.653 121.223 0.029 0.000 2.377 148 L HA 0.394 4.742 4.340 0.014 0.000 0.270 148 L C -1.456 175.426 176.870 0.020 0.000 0.991 148 L CA -0.920 53.932 54.840 0.020 0.000 0.851 148 L CB 1.881 43.948 42.059 0.012 0.000 1.218 148 L HN -0.209 nan 8.230 nan 0.000 0.420 149 V N 4.658 124.583 119.914 0.018 0.000 2.483 149 V HA 0.480 4.608 4.120 0.014 0.000 0.297 149 V C -0.315 175.780 176.094 0.002 0.000 1.027 149 V CA -0.685 61.616 62.300 0.002 0.000 0.855 149 V CB 1.835 33.665 31.823 0.011 0.000 0.995 149 V HN 0.738 nan 8.190 nan 0.000 0.424 150 E N 4.189 124.396 120.200 0.012 0.000 2.175 150 E HA 0.459 4.817 4.350 0.014 0.000 0.278 150 E C -0.266 176.353 176.600 0.032 0.000 0.969 150 E CA -0.897 55.525 56.400 0.036 0.000 0.796 150 E CB 1.250 30.977 29.700 0.046 0.000 1.104 150 E HN 0.617 nan 8.360 nan 0.000 0.395 151 R N 3.908 124.422 120.500 0.023 0.000 2.296 151 R HA 0.287 4.636 4.340 0.014 0.000 0.327 151 R C 0.442 176.758 176.300 0.027 0.000 1.137 151 R CA 0.294 56.388 56.100 -0.009 0.000 1.020 151 R CB 0.436 30.740 30.300 0.007 0.000 1.110 151 R HN 0.664 nan 8.270 nan 0.000 0.499 152 A N 3.252 126.081 122.820 0.014 0.000 1.858 152 A HA -0.076 4.253 4.320 0.014 0.000 0.216 152 A C 0.750 178.338 177.584 0.007 0.000 1.190 152 A CA 1.658 53.721 52.037 0.044 0.000 0.617 152 A CB -0.218 18.779 19.000 -0.005 0.000 0.827 152 A HN 0.788 nan 8.150 nan 0.000 0.443 153 S N -3.327 112.345 115.700 -0.047 0.000 2.843 153 S HA 0.463 4.942 4.470 0.014 0.000 0.301 153 S C 0.752 175.318 174.600 -0.056 0.000 1.206 153 S CA 0.082 58.266 58.200 -0.027 0.000 0.875 153 S CB 0.122 63.302 63.200 -0.033 0.000 1.248 153 S HN 0.400 nan 8.310 nan 0.000 0.555 154 I N 1.374 121.926 120.570 -0.030 0.000 2.264 154 I HA -0.158 4.021 4.170 0.014 0.000 0.248 154 I C 1.173 177.159 176.117 -0.218 0.000 1.111 154 I CA 2.458 63.746 61.300 -0.019 0.000 1.382 154 I CB -0.147 37.929 38.000 0.126 0.000 1.060 154 I HN 0.842 nan 8.210 nan 0.000 0.418 155 D N -0.751 119.451 120.400 -0.330 0.000 2.440 155 D HA 0.103 4.751 4.640 0.014 0.000 0.216 155 D C 0.012 176.081 176.300 -0.384 0.000 1.150 155 D CA -0.133 53.521 54.000 -0.576 0.000 0.832 155 D CB 0.004 40.380 40.800 -0.707 0.000 0.992 155 D HN 0.378 nan 8.370 nan 0.000 0.502 156 E N -0.100 119.912 120.200 -0.314 0.000 2.288 156 E HA 0.590 4.948 4.350 0.014 0.000 0.268 156 E C -0.825 175.499 176.600 -0.460 0.000 0.885 156 E CA -1.321 54.828 56.400 -0.419 0.000 0.767 156 E CB 3.150 32.660 29.700 -0.317 0.000 1.220 156 E HN 0.064 nan 8.360 nan 0.000 0.427 157 V N -1.091 118.394 119.914 -0.714 0.000 2.969 157 V HA 0.582 4.710 4.120 0.014 0.000 0.304 157 V C -1.373 174.304 176.094 -0.695 0.000 1.192 157 V CA -0.988 60.956 62.300 -0.592 0.000 0.962 157 V CB 0.949 32.352 31.823 -0.701 0.000 1.045 157 V HN 0.545 nan 8.190 nan 0.000 0.428 158 F N 3.232 122.979 119.950 -0.338 0.000 2.432 158 F HA 0.841 5.376 4.527 0.014 0.000 0.329 158 F C 0.126 175.804 175.800 -0.204 0.000 1.076 158 F CA -0.735 57.132 58.000 -0.222 0.000 1.018 158 F CB 1.868 40.803 39.000 -0.108 0.000 1.201 158 F HN 0.416 nan 8.300 nan 0.000 0.489 159 L N 1.863 123.120 121.223 0.056 0.000 2.408 159 L HA 0.347 4.696 4.340 0.014 0.000 0.268 159 L C -1.060 175.840 176.870 0.050 0.000 0.986 159 L CA -0.801 54.047 54.840 0.014 0.000 0.820 159 L CB 1.982 44.028 42.059 -0.021 0.000 1.303 159 L HN 0.475 nan 8.230 nan 0.000 0.411 160 D N 3.425 123.847 120.400 0.037 0.000 2.499 160 D HA 0.171 4.819 4.640 0.014 0.000 0.225 160 D C 0.325 176.643 176.300 0.030 0.000 1.124 160 D CA -0.404 53.617 54.000 0.034 0.000 0.938 160 D CB 1.205 42.020 40.800 0.025 0.000 1.014 160 D HN 0.284 nan 8.370 nan 0.000 0.517 161 L N 3.210 124.450 121.223 0.028 0.000 2.762 161 L HA 0.151 4.500 4.340 0.014 0.000 0.250 161 L C 2.155 179.038 176.870 0.021 0.000 1.160 161 L CA 0.293 55.145 54.840 0.021 0.000 0.951 161 L CB -0.616 41.449 42.059 0.010 0.000 1.148 161 L HN 0.421 nan 8.230 nan 0.000 0.424 162 G N -0.254 108.560 108.800 0.024 0.000 2.604 162 G HA2 -0.299 3.670 3.960 0.014 0.000 0.216 162 G HA3 -0.299 3.670 3.960 0.014 0.000 0.216 162 G C 1.774 176.708 174.900 0.056 0.000 1.265 162 G CA 0.429 45.543 45.100 0.024 0.000 0.804 162 G HN 0.243 nan 8.290 nan 0.000 0.579 163 R N 0.498 121.030 120.500 0.053 0.000 2.112 163 R HA -0.062 4.287 4.340 0.014 0.000 0.242 163 R C 2.646 179.014 176.300 0.114 0.000 1.137 163 R CA 1.423 57.578 56.100 0.092 0.000 0.944 163 R CB -1.045 29.291 30.300 0.060 0.000 0.857 163 R HN 0.532 nan 8.270 nan 0.000 0.435 164 I N -0.461 120.147 120.570 0.063 0.000 2.264 164 I HA -0.387 3.791 4.170 0.014 0.000 0.248 164 I C 2.146 178.277 176.117 0.023 0.000 1.111 164 I CA 1.231 62.554 61.300 0.039 0.000 1.382 164 I CB -0.402 37.608 38.000 0.017 0.000 1.060 164 I HN 0.212 nan 8.210 nan 0.000 0.418 165 C N 0.175 119.490 119.300 0.026 0.000 2.476 165 C HA -0.151 4.317 4.460 0.014 0.000 0.278 165 C C 2.746 177.744 174.990 0.013 0.000 1.274 165 C CA 0.244 59.257 59.018 -0.008 0.000 1.713 165 C CB -0.927 26.804 27.740 -0.014 0.000 2.039 165 C HN 0.517 nan 8.230 nan 0.000 0.484 166 F N 2.917 122.828 119.950 -0.065 0.000 2.069 166 F HA -0.177 4.358 4.527 0.014 0.000 0.298 166 F C 2.187 177.984 175.800 -0.005 0.000 1.113 166 F CA 2.042 59.997 58.000 -0.075 0.000 1.214 166 F CB -0.655 38.304 39.000 -0.067 0.000 0.978 166 F HN 0.216 nan 8.300 nan 0.000 0.474 167 N N 0.275 119.023 118.700 0.079 0.000 2.104 167 N HA -0.256 4.492 4.740 0.014 0.000 0.190 167 N C 2.024 177.551 175.510 0.028 0.000 1.024 167 N CA 1.823 54.922 53.050 0.082 0.000 0.853 167 N CB -0.685 37.866 38.487 0.106 0.000 1.008 167 N HN 0.446 nan 8.380 nan 0.000 0.424 168 M N 0.131 119.713 119.600 -0.029 0.000 2.132 168 M HA -0.085 4.403 4.480 0.014 0.000 0.263 168 M C 1.838 178.076 176.300 -0.104 0.000 1.065 168 M CA 1.160 56.425 55.300 -0.057 0.000 1.122 168 M CB -0.025 32.509 32.600 -0.109 0.000 1.365 168 M HN 0.093 nan 8.290 nan 0.000 0.411 169 L N 0.187 121.304 121.223 -0.177 0.000 2.265 169 L HA -0.154 4.195 4.340 0.014 0.000 0.215 169 L C 1.677 178.362 176.870 -0.309 0.000 1.117 169 L CA 1.583 56.288 54.840 -0.224 0.000 0.782 169 L CB -0.163 41.731 42.059 -0.275 0.000 0.914 169 L HN 0.395 nan 8.230 nan 0.000 0.441 170 M N -2.924 116.460 119.600 -0.360 0.000 2.777 170 M HA 0.192 4.680 4.480 0.014 0.000 0.244 170 M C 1.035 177.065 176.300 -0.451 0.000 1.457 170 M CA 0.816 55.847 55.300 -0.449 0.000 1.174 170 M CB -0.199 32.011 32.600 -0.650 0.000 1.321 170 M HN 0.127 nan 8.290 nan 0.000 0.546 171 F N 0.124 120.023 119.950 -0.085 0.000 2.706 171 F HA 0.249 4.785 4.527 0.014 0.000 0.313 171 F C 0.697 176.495 175.800 -0.004 0.000 1.096 171 F CA -1.084 56.910 58.000 -0.011 0.000 1.219 171 F CB 0.237 39.248 39.000 0.018 0.000 1.051 171 F HN -0.003 nan 8.300 nan 0.000 0.568 172 D N 1.455 121.924 120.400 0.115 0.000 2.338 172 D HA 0.007 4.656 4.640 0.014 0.000 0.255 172 D C 0.048 176.396 176.300 0.079 0.000 1.237 172 D CA 0.410 54.464 54.000 0.090 0.000 0.883 172 D CB 0.447 41.281 40.800 0.056 0.000 1.087 172 D HN 0.120 nan 8.370 nan 0.000 0.485 173 N N 3.664 122.413 118.700 0.082 0.000 2.389 173 N HA 0.048 4.796 4.740 0.014 0.000 0.260 173 N C 0.226 175.773 175.510 0.063 0.000 1.191 173 N CA -0.192 52.897 53.050 0.064 0.000 0.885 173 N CB 1.008 39.529 38.487 0.057 0.000 1.162 173 N HN 0.530 nan 8.380 nan 0.000 0.512 174 E N -0.514 119.737 120.200 0.085 0.000 2.629 174 E HA 0.014 4.372 4.350 0.014 0.000 0.197 174 E C 0.126 176.783 176.600 0.095 0.000 0.955 174 E CA -0.216 56.231 56.400 0.078 0.000 1.191 174 E CB -0.127 29.622 29.700 0.081 0.000 1.175 174 E HN 0.192 nan 8.360 nan 0.000 0.501 175 Y N 3.473 123.774 120.300 0.002 0.000 3.032 175 Y HA -0.176 4.382 4.550 0.014 0.000 0.344 175 Y C -0.016 175.881 175.900 -0.006 0.000 1.273 175 Y CA 0.633 58.730 58.100 -0.004 0.000 1.588 175 Y CB 0.224 38.678 38.460 -0.010 0.000 1.209 175 Y HN -0.072 nan 8.280 nan 0.000 0.597 176 E N 5.401 125.229 120.200 -0.619 0.000 2.195 176 E HA 0.243 4.601 4.350 0.014 0.000 0.271 176 E C -0.153 176.049 176.600 -0.663 0.000 0.923 176 E CA -0.687 55.435 56.400 -0.462 0.000 0.790 176 E CB 1.534 31.077 29.700 -0.262 0.000 1.155 176 E HN 0.574 nan 8.360 nan 0.000 0.402 177 L N 1.139 122.154 121.223 -0.347 0.000 2.202 177 L HA 0.083 4.431 4.340 0.014 0.000 0.205 177 L C 1.006 177.785 176.870 -0.152 0.000 1.083 177 L CA 1.255 55.958 54.840 -0.229 0.000 0.790 177 L CB -0.216 41.791 42.059 -0.086 0.000 0.942 177 L HN 0.792 nan 8.230 nan 0.000 0.452 178 T N -5.378 109.101 114.554 -0.125 0.000 2.644 178 T HA 0.417 4.776 4.350 0.014 0.000 0.288 178 T C 0.170 174.826 174.700 -0.072 0.000 1.332 178 T CA -0.327 61.723 62.100 -0.083 0.000 1.077 178 T CB 0.119 68.956 68.868 -0.051 0.000 1.799 178 T HN -0.020 nan 8.240 nan 0.000 0.451 179 G N 1.821 110.592 108.800 -0.049 0.000 2.356 179 G HA2 0.454 4.422 3.960 0.014 0.000 0.273 179 G HA3 0.454 4.422 3.960 0.014 0.000 0.273 179 G C -0.239 174.639 174.900 -0.037 0.000 1.213 179 G CA 0.379 45.455 45.100 -0.040 0.000 0.955 179 G HN 1.467 nan 8.290 nan 0.000 0.454 180 D N -0.535 119.843 120.400 -0.037 0.000 3.205 180 D HA -0.066 4.582 4.640 0.014 0.000 0.227 180 D C -0.446 175.835 176.300 -0.031 0.000 1.171 180 D CA 0.623 54.605 54.000 -0.030 0.000 0.929 180 D CB -1.226 39.562 40.800 -0.020 0.000 0.900 180 D HN 0.784 nan 8.370 nan 0.000 0.404 181 L N 0.139 121.338 121.223 -0.040 0.000 2.868 181 L HA 0.342 4.690 4.340 0.014 0.000 0.235 181 L C -1.423 175.417 176.870 -0.050 0.000 0.993 181 L CA -0.601 54.217 54.840 -0.036 0.000 1.070 181 L CB 0.736 42.773 42.059 -0.035 0.000 1.371 181 L HN 0.231 nan 8.230 nan 0.000 0.554 182 K N 2.312 122.693 120.400 -0.032 0.000 2.098 182 K HA 0.538 4.867 4.320 0.014 0.000 0.261 182 K C 1.118 177.727 176.600 0.014 0.000 0.987 182 K CA -0.524 55.749 56.287 -0.024 0.000 0.916 182 K CB 1.157 33.653 32.500 -0.008 0.000 1.039 182 K HN 0.510 nan 8.250 nan 0.000 0.455 183 L N 1.582 122.840 121.223 0.058 0.000 2.189 183 L HA -0.262 4.086 4.340 0.014 0.000 0.214 183 L C 1.950 178.847 176.870 0.045 0.000 1.097 183 L CA 1.517 56.407 54.840 0.083 0.000 0.764 183 L CB -0.349 41.797 42.059 0.145 0.000 0.900 183 L HN 0.680 nan 8.230 nan 0.000 0.436 184 K N -1.128 119.292 120.400 0.032 0.000 2.362 184 K HA -0.152 4.176 4.320 0.014 0.000 0.200 184 K C 0.890 177.498 176.600 0.014 0.000 1.046 184 K CA 1.503 57.799 56.287 0.014 0.000 0.952 184 K CB -0.048 32.460 32.500 0.014 0.000 0.753 184 K HN 0.326 nan 8.250 nan 0.000 0.466 185 D N 0.632 121.043 120.400 0.017 0.000 2.379 185 D HA 0.098 4.746 4.640 0.014 0.000 0.218 185 D C 1.834 178.148 176.300 0.023 0.000 1.006 185 D CA 0.768 54.778 54.000 0.017 0.000 0.893 185 D CB 0.341 41.147 40.800 0.010 0.000 1.019 185 D HN 0.332 nan 8.370 nan 0.000 0.503 186 A N 0.734 123.570 122.820 0.026 0.000 1.968 186 A HA 0.027 4.355 4.320 0.014 0.000 0.217 186 A C 1.807 179.422 177.584 0.052 0.000 1.169 186 A CA 0.712 52.767 52.037 0.031 0.000 0.638 186 A CB -0.273 18.744 19.000 0.029 0.000 0.812 186 A HN 0.160 nan 8.150 nan 0.000 0.446 187 L N -0.127 121.132 121.223 0.060 0.000 3.017 187 L HA 0.164 4.512 4.340 0.014 0.000 0.255 187 L C 1.497 178.404 176.870 0.061 0.000 1.247 187 L CA -0.199 54.695 54.840 0.090 0.000 1.038 187 L CB 0.412 42.523 42.059 0.086 0.000 1.380 187 L HN 0.175 nan 8.230 nan 0.000 0.548 188 S N 0.288 116.019 115.700 0.051 0.000 2.359 188 S HA -0.189 4.289 4.470 0.014 0.000 0.224 188 S C 1.870 176.509 174.600 0.065 0.000 1.035 188 S CA 1.504 59.728 58.200 0.042 0.000 1.018 188 S CB -0.201 63.020 63.200 0.036 0.000 0.876 188 S HN 0.572 nan 8.310 nan 0.000 0.448 189 N N 1.583 120.337 118.700 0.089 0.000 2.043 189 N HA -0.118 4.630 4.740 0.014 0.000 0.193 189 N C 1.674 177.270 175.510 0.143 0.000 1.037 189 N CA 1.219 54.339 53.050 0.116 0.000 0.851 189 N CB -0.360 38.205 38.487 0.130 0.000 1.027 189 N HN 0.237 nan 8.380 nan 0.000 0.422 190 I N 1.655 122.306 120.570 0.136 0.000 2.315 190 I HA -0.160 4.018 4.170 0.014 0.000 0.248 190 I C 2.241 178.420 176.117 0.103 0.000 1.117 190 I CA 1.009 62.350 61.300 0.069 0.000 1.404 190 I CB -0.504 37.417 38.000 -0.132 0.000 1.071 190 I HN 0.200 nan 8.210 nan 0.000 0.419 191 R N 0.106 120.637 120.500 0.052 0.000 2.073 191 R HA -0.111 4.237 4.340 0.014 0.000 0.229 191 R C 2.037 178.402 176.300 0.109 0.000 1.120 191 R CA 1.066 57.190 56.100 0.041 0.000 0.967 191 R CB -0.205 30.056 30.300 -0.066 0.000 0.862 191 R HN 0.410 nan 8.270 nan 0.000 0.436 192 E N 0.557 120.809 120.200 0.088 0.000 2.110 192 E HA -0.173 4.185 4.350 0.014 0.000 0.193 192 E C 1.943 178.617 176.600 0.123 0.000 0.988 192 E CA 1.137 57.585 56.400 0.079 0.000 0.804 192 E CB -0.033 29.706 29.700 0.065 0.000 0.745 192 E HN 0.347 nan 8.360 nan 0.000 0.458 193 A N 0.808 123.749 122.820 0.202 0.000 1.930 193 A HA -0.160 4.168 4.320 0.014 0.000 0.217 193 A C 1.886 179.630 177.584 0.266 0.000 1.175 193 A CA 0.739 52.926 52.037 0.250 0.000 0.627 193 A CB -0.526 18.706 19.000 0.388 0.000 0.815 193 A HN 0.288 nan 8.150 nan 0.000 0.443 194 F N 0.823 120.874 119.950 0.168 0.000 2.051 194 F HA -0.163 4.372 4.527 0.014 0.000 0.296 194 F C 1.823 177.694 175.800 0.119 0.000 1.122 194 F CA 1.581 59.675 58.000 0.157 0.000 1.201 194 F CB -0.608 38.507 39.000 0.191 0.000 0.978 194 F HN 0.156 nan 8.300 nan 0.000 0.472 195 I N 0.858 121.379 120.570 -0.082 0.000 2.286 195 I HA -0.137 4.042 4.170 0.014 0.000 0.248 195 I C 2.869 178.896 176.117 -0.150 0.000 1.115 195 I CA 1.468 62.640 61.300 -0.214 0.000 1.392 195 I CB -1.580 36.354 38.000 -0.109 0.000 1.065 195 I HN 0.253 nan 8.210 nan 0.000 0.418 196 G N -0.149 108.613 108.800 -0.064 0.000 2.475 196 G HA2 -0.143 3.825 3.960 0.014 0.000 0.220 196 G HA3 -0.143 3.825 3.960 0.014 0.000 0.220 196 G C 1.694 176.489 174.900 -0.175 0.000 1.125 196 G CA 1.085 46.139 45.100 -0.076 0.000 0.755 196 G HN 0.652 nan 8.290 nan 0.000 0.565 197 G N -0.055 108.585 108.800 -0.266 0.000 2.270 197 G HA2 -0.355 3.613 3.960 0.014 0.000 0.268 197 G HA3 -0.355 3.613 3.960 0.014 0.000 0.268 197 G C 0.492 174.939 174.900 -0.755 0.000 0.982 197 G CA 0.508 45.235 45.100 -0.621 0.000 0.628 197 G HN 0.668 nan 8.290 nan 0.000 0.544 198 N N 0.930 119.420 118.700 -0.351 0.000 2.670 198 N HA 0.445 5.193 4.740 0.014 0.000 0.296 198 N C -0.428 174.995 175.510 -0.144 0.000 1.216 198 N CA 0.646 53.566 53.050 -0.217 0.000 1.123 198 N CB -0.241 38.201 38.487 -0.075 0.000 1.459 198 N HN 0.793 nan 8.380 nan 0.000 0.509 199 Y N -1.959 118.202 120.300 -0.230 0.000 2.661 199 Y HA 0.295 4.853 4.550 0.014 0.000 0.339 199 Y C -1.806 173.970 175.900 -0.206 0.000 1.186 199 Y CA -1.844 56.097 58.100 -0.264 0.000 1.137 199 Y CB 0.609 38.693 38.460 -0.626 0.000 1.354 199 Y HN -0.040 nan 8.280 nan 0.000 0.469 200 D N 2.739 123.226 120.400 0.146 0.000 2.198 200 D HA 0.318 4.966 4.640 0.014 0.000 0.245 200 D C 1.203 177.644 176.300 0.234 0.000 1.079 200 D CA -0.539 53.530 54.000 0.115 0.000 0.854 200 D CB 1.146 41.994 40.800 0.081 0.000 1.148 200 D HN 0.787 nan 8.370 nan 0.000 0.456 201 I N 0.747 121.444 120.570 0.211 0.000 3.233 201 I HA -0.059 4.119 4.170 0.014 0.000 0.287 201 I C 0.294 176.513 176.117 0.169 0.000 1.329 201 I CA 0.772 62.219 61.300 0.245 0.000 1.385 201 I CB -0.234 37.870 38.000 0.174 0.000 1.053 201 I HN 0.203 nan 8.210 nan 0.000 0.525 202 N N 0.592 119.368 118.700 0.126 0.000 2.171 202 N HA 0.152 4.900 4.740 0.014 0.000 0.212 202 N C -0.204 175.304 175.510 -0.002 0.000 1.184 202 N CA 0.036 53.106 53.050 0.035 0.000 0.888 202 N CB 0.853 39.350 38.487 0.018 0.000 1.038 202 N HN 0.250 nan 8.380 nan 0.000 0.517 203 S N 1.303 117.089 115.700 0.142 0.000 2.505 203 S HA 0.147 4.625 4.470 0.014 0.000 0.276 203 S C 0.011 174.717 174.600 0.177 0.000 1.274 203 S CA -0.354 57.960 58.200 0.189 0.000 1.053 203 S CB 0.477 63.856 63.200 0.299 0.000 0.919 203 S HN 0.185 nan 8.310 nan 0.000 0.490 204 H N 2.799 121.962 119.070 0.154 0.000 3.034 204 H HA 0.061 4.625 4.556 0.014 0.000 0.324 204 H C 0.604 175.962 175.328 0.050 0.000 1.015 204 H CA 0.156 56.255 56.048 0.085 0.000 1.429 204 H CB 0.212 30.016 29.762 0.071 0.000 1.429 204 H HN 0.467 nan 8.280 nan 0.000 0.585 205 L N 5.754 126.948 121.223 -0.047 0.000 2.489 205 L HA -0.005 4.343 4.340 0.014 0.000 0.285 205 L C -1.537 175.394 176.870 0.102 0.000 1.259 205 L CA -1.360 53.309 54.840 -0.285 0.000 0.828 205 L CB -0.179 41.519 42.059 -0.603 0.000 1.094 205 L HN 0.447 nan 8.230 nan 0.000 0.524 206 P HA 0.109 nan 4.420 nan 0.000 0.274 206 P C -0.727 176.784 177.300 0.352 0.000 1.237 206 P CA -0.502 62.747 63.100 0.249 0.000 0.793 206 P CB 0.677 32.519 31.700 0.237 0.000 0.977 207 L N 1.943 123.278 121.223 0.186 0.000 2.525 207 L HA -0.007 4.341 4.340 0.014 0.000 0.278 207 L C 1.123 177.961 176.870 -0.053 0.000 1.218 207 L CA -0.504 54.370 54.840 0.057 0.000 0.878 207 L CB -0.569 41.499 42.059 0.014 0.000 1.127 207 L HN 0.354 nan 8.230 nan 0.000 0.492 208 I N 2.925 123.239 120.570 -0.426 0.000 2.826 208 I HA 0.066 4.244 4.170 0.014 0.000 0.295 208 I C -1.936 173.992 176.117 -0.316 0.000 1.213 208 I CA -1.180 59.658 61.300 -0.770 0.000 1.436 208 I CB -0.798 36.590 38.000 -1.020 0.000 1.348 208 I HN 0.367 nan 8.210 nan 0.000 0.570 209 P HA 0.018 nan 4.420 nan 0.000 0.267 209 P C 0.284 177.529 177.300 -0.093 0.000 1.205 209 P CA -0.021 63.036 63.100 -0.072 0.000 0.765 209 P CB 1.101 32.802 31.700 0.002 0.000 0.828 210 E N 3.455 123.619 120.200 -0.061 0.000 2.169 210 E HA -0.245 4.113 4.350 0.014 0.000 0.202 210 E C 1.774 178.347 176.600 -0.045 0.000 1.016 210 E CA 1.787 58.156 56.400 -0.053 0.000 0.817 210 E CB -0.297 29.384 29.700 -0.031 0.000 0.736 210 E HN 0.423 nan 8.360 nan 0.000 0.462 211 K N -0.579 119.802 120.400 -0.033 0.000 2.211 211 K HA -0.110 4.218 4.320 0.014 0.000 0.203 211 K C 1.884 178.468 176.600 -0.026 0.000 1.050 211 K CA 0.912 57.186 56.287 -0.022 0.000 0.945 211 K CB -0.160 32.335 32.500 -0.007 0.000 0.732 211 K HN 0.172 nan 8.250 nan 0.000 0.451 212 I N 1.725 122.266 120.570 -0.049 0.000 2.756 212 I HA -0.184 3.994 4.170 0.014 0.000 0.262 212 I C 1.154 177.242 176.117 -0.049 0.000 1.225 212 I CA 1.359 62.627 61.300 -0.053 0.000 1.472 212 I CB -0.016 37.914 38.000 -0.116 0.000 1.094 212 I HN -0.000 nan 8.210 nan 0.000 0.454 213 K N 0.098 120.466 120.400 -0.053 0.000 2.442 213 K HA -0.068 4.261 4.320 0.014 0.000 0.199 213 K C 1.503 178.107 176.600 0.006 0.000 1.044 213 K CA 1.235 57.505 56.287 -0.027 0.000 0.941 213 K CB -0.322 32.158 32.500 -0.034 0.000 0.759 213 K HN 0.503 nan 8.250 nan 0.000 0.472 214 S N 0.702 116.404 115.700 0.003 0.000 2.685 214 S HA 0.102 4.581 4.470 0.014 0.000 0.240 214 S C 0.111 174.730 174.600 0.032 0.000 0.967 214 S CA -0.562 57.646 58.200 0.015 0.000 1.009 214 S CB -0.229 62.971 63.200 -0.000 0.000 0.776 214 S HN 0.076 nan 8.310 nan 0.000 0.467 215 L N 2.512 123.762 121.223 0.044 0.000 2.260 215 L HA 0.472 4.821 4.340 0.014 0.000 0.289 215 L C -0.392 176.531 176.870 0.089 0.000 1.057 215 L CA -0.262 54.616 54.840 0.062 0.000 0.811 215 L CB 0.737 42.806 42.059 0.016 0.000 1.184 215 L HN 0.090 nan 8.230 nan 0.000 0.429 216 K N 4.839 125.304 120.400 0.109 0.000 2.174 216 K HA 0.341 4.670 4.320 0.014 0.000 0.275 216 K C -0.731 175.959 176.600 0.151 0.000 1.015 216 K CA -0.427 55.956 56.287 0.160 0.000 0.933 216 K CB 0.828 33.401 32.500 0.121 0.000 1.025 216 K HN 0.292 nan 8.250 nan 0.000 0.463 217 F N 1.335 121.300 119.950 0.025 0.000 2.380 217 F HA 0.110 4.645 4.527 0.014 0.000 0.325 217 F C 0.767 176.581 175.800 0.024 0.000 1.136 217 F CA -0.299 57.711 58.000 0.017 0.000 1.171 217 F CB 0.879 39.882 39.000 0.005 0.000 1.230 217 F HN 0.428 nan 8.300 nan 0.000 0.554 218 E N 1.248 121.558 120.200 0.184 0.000 2.102 218 E HA 0.558 4.916 4.350 0.014 0.000 0.263 218 E C -0.090 176.585 176.600 0.126 0.000 0.894 218 E CA -0.053 56.420 56.400 0.122 0.000 0.746 218 E CB 0.615 30.355 29.700 0.067 0.000 1.129 218 E HN 0.799 nan 8.360 nan 0.000 0.416 219 G N 3.597 112.465 108.800 0.113 0.000 2.462 219 G HA2 -0.132 3.836 3.960 0.014 0.000 0.685 219 G HA3 -0.132 3.836 3.960 0.014 0.000 0.685 219 G C -1.302 173.652 174.900 0.091 0.000 1.295 219 G CA -0.717 44.440 45.100 0.095 0.000 0.941 219 G HN 0.502 nan 8.290 nan 0.000 0.554 220 D N -0.081 120.369 120.400 0.083 0.000 2.339 220 D HA 0.406 5.054 4.640 0.014 0.000 0.256 220 D C 0.508 176.838 176.300 0.050 0.000 1.214 220 D CA 0.107 54.151 54.000 0.073 0.000 0.877 220 D CB 1.568 42.439 40.800 0.119 0.000 1.111 220 D HN 0.400 nan 8.370 nan 0.000 0.478 221 V N 4.222 124.121 119.914 -0.025 0.000 2.368 221 V HA 0.085 4.213 4.120 0.014 0.000 0.266 221 V C 0.084 176.139 176.094 -0.065 0.000 1.045 221 V CA -0.780 61.454 62.300 -0.109 0.000 0.899 221 V CB -0.008 31.601 31.823 -0.356 0.000 1.006 221 V HN 0.460 nan 8.190 nan 0.000 0.470 222 F N 5.671 125.522 119.950 -0.165 0.000 2.546 222 F HA 0.104 4.639 4.527 0.014 0.000 0.388 222 F C 0.887 176.621 175.800 -0.110 0.000 1.051 222 F CA 0.690 58.606 58.000 -0.140 0.000 1.130 222 F CB -0.113 38.738 39.000 -0.249 0.000 1.044 222 F HN 0.634 nan 8.300 nan 0.000 0.553 223 N N 7.774 126.220 118.700 -0.425 0.000 2.700 223 N HA 0.178 4.926 4.740 0.014 0.000 0.242 223 N C -1.953 173.361 175.510 -0.327 0.000 1.541 223 N CA -1.092 51.785 53.050 -0.289 0.000 0.764 223 N CB 0.778 39.147 38.487 -0.197 0.000 1.319 223 N HN 0.307 nan 8.380 nan 0.000 0.518 224 P HA -0.104 nan 4.420 nan 0.000 0.216 224 P C 0.511 177.728 177.300 -0.139 0.000 1.153 224 P CA 1.236 64.162 63.100 -0.290 0.000 0.848 224 P CB 0.397 31.927 31.700 -0.283 0.000 0.787 225 E N -0.670 119.474 120.200 -0.094 0.000 2.482 225 E HA 0.100 4.458 4.350 0.014 0.000 0.196 225 E C 1.400 177.965 176.600 -0.058 0.000 1.047 225 E CA 0.772 57.141 56.400 -0.052 0.000 0.869 225 E CB -0.913 28.775 29.700 -0.021 0.000 0.836 225 E HN 0.411 nan 8.360 nan 0.000 0.520 226 G N 2.480 111.231 108.800 -0.082 0.000 2.225 226 G HA2 -0.348 3.620 3.960 0.014 0.000 0.264 226 G HA3 -0.348 3.620 3.960 0.014 0.000 0.264 226 G C 0.033 174.895 174.900 -0.063 0.000 1.060 226 G CA 0.299 45.353 45.100 -0.076 0.000 0.833 226 G HN 0.209 nan 8.290 nan 0.000 0.498 227 R N -0.146 120.317 120.500 -0.062 0.000 2.707 227 R HA 0.352 4.700 4.340 0.014 0.000 0.270 227 R C -0.026 176.238 176.300 -0.060 0.000 1.083 227 R CA -0.544 55.527 56.100 -0.047 0.000 1.182 227 R CB 0.403 30.683 30.300 -0.033 0.000 1.084 227 R HN 0.223 nan 8.270 nan 0.000 0.528 228 D N 1.120 121.492 120.400 -0.046 0.000 2.423 228 D HA -0.022 4.627 4.640 0.014 0.000 0.238 228 D C 1.328 177.591 176.300 -0.061 0.000 1.142 228 D CA 0.113 54.085 54.000 -0.047 0.000 0.884 228 D CB 0.662 41.443 40.800 -0.032 0.000 1.199 228 D HN 0.358 nan 8.370 nan 0.000 0.438 229 L N 0.890 122.071 121.223 -0.070 0.000 2.044 229 L HA 0.028 4.376 4.340 0.014 0.000 0.205 229 L C 0.951 177.860 176.870 0.065 0.000 1.075 229 L CA 0.923 55.698 54.840 -0.108 0.000 0.747 229 L CB -0.133 41.852 42.059 -0.123 0.000 0.903 229 L HN 0.307 nan 8.230 nan 0.000 0.435 230 I N -0.138 120.482 120.570 0.083 0.000 2.437 230 I HA 0.063 4.242 4.170 0.014 0.000 0.279 230 I C 0.823 176.923 176.117 -0.029 0.000 1.028 230 I CA -0.034 61.308 61.300 0.069 0.000 1.142 230 I CB 1.706 39.743 38.000 0.062 0.000 1.266 230 I HN 0.065 nan 8.210 nan 0.000 0.461 231 T N 0.160 114.690 114.554 -0.041 0.000 3.058 231 T HA 0.231 4.590 4.350 0.014 0.000 0.247 231 T C 0.495 175.118 174.700 -0.129 0.000 0.987 231 T CA 0.100 62.158 62.100 -0.070 0.000 1.062 231 T CB 0.522 69.375 68.868 -0.024 0.000 1.048 231 T HN 0.334 nan 8.240 nan 0.000 0.468 232 D N -1.399 118.934 120.400 -0.112 0.000 2.687 232 D HA 0.377 5.025 4.640 0.014 0.000 0.264 232 D C -0.056 176.068 176.300 -0.294 0.000 1.091 232 D CA -0.991 52.912 54.000 -0.161 0.000 1.123 232 D CB 1.458 42.339 40.800 0.134 0.000 1.407 232 D HN 0.166 nan 8.370 nan 0.000 0.591 233 W N 0.536 121.741 121.300 -0.159 0.000 2.358 233 W HA -0.131 4.537 4.660 0.014 0.000 0.303 233 W C 2.142 178.440 176.519 -0.368 0.000 1.208 233 W CA 1.022 58.199 57.345 -0.281 0.000 1.274 233 W CB -0.133 29.119 29.460 -0.346 0.000 1.138 233 W HN 0.477 nan 8.180 nan 0.000 0.515 234 D N -0.065 120.106 120.400 -0.382 0.000 2.228 234 D HA -0.221 4.427 4.640 0.014 0.000 0.203 234 D C 1.167 177.396 176.300 -0.117 0.000 0.988 234 D CA 1.753 55.542 54.000 -0.353 0.000 0.864 234 D CB -0.826 39.696 40.800 -0.463 0.000 0.928 234 D HN 0.191 nan 8.370 nan 0.000 0.469 235 D N 0.417 120.782 120.400 -0.058 0.000 2.162 235 D HA -0.062 4.587 4.640 0.014 0.000 0.203 235 D C 2.421 178.692 176.300 -0.047 0.000 0.967 235 D CA 0.595 54.627 54.000 0.053 0.000 0.840 235 D CB 0.129 40.993 40.800 0.106 0.000 0.972 235 D HN 0.194 nan 8.370 nan 0.000 0.482 236 V N 1.968 121.827 119.914 -0.093 0.000 2.343 236 V HA -0.200 3.928 4.120 0.014 0.000 0.247 236 V C 2.516 178.529 176.094 -0.136 0.000 1.051 236 V CA 0.960 63.188 62.300 -0.120 0.000 1.036 236 V CB -0.242 31.558 31.823 -0.040 0.000 0.654 236 V HN 0.165 nan 8.190 nan 0.000 0.451 237 I N -0.285 120.236 120.570 -0.081 0.000 2.226 237 I HA -0.185 3.994 4.170 0.014 0.000 0.245 237 I C 2.398 178.433 176.117 -0.136 0.000 1.100 237 I CA 1.552 62.795 61.300 -0.094 0.000 1.374 237 I CB -1.067 36.888 38.000 -0.076 0.000 1.057 237 I HN 0.336 nan 8.210 nan 0.000 0.413 238 L N 1.440 122.581 121.223 -0.137 0.000 2.046 238 L HA -0.096 4.253 4.340 0.014 0.000 0.208 238 L C 2.591 179.289 176.870 -0.286 0.000 1.077 238 L CA 2.048 56.815 54.840 -0.122 0.000 0.747 238 L CB -0.820 41.242 42.059 0.005 0.000 0.896 238 L HN 0.173 nan 8.230 nan 0.000 0.432 239 A N -0.378 122.078 122.820 -0.605 0.000 1.858 239 A HA -0.196 4.132 4.320 0.014 0.000 0.216 239 A C 2.258 179.574 177.584 -0.448 0.000 1.190 239 A CA 2.075 53.542 52.037 -0.950 0.000 0.617 239 A CB -1.016 17.301 19.000 -1.138 0.000 0.827 239 A HN 0.483 nan 8.150 nan 0.000 0.443 240 L N -0.555 120.468 121.223 -0.334 0.000 2.079 240 L HA -0.179 4.169 4.340 0.014 0.000 0.210 240 L C 2.805 179.551 176.870 -0.206 0.000 1.081 240 L CA 1.086 55.758 54.840 -0.279 0.000 0.752 240 L CB -0.893 41.027 42.059 -0.232 0.000 0.896 240 L HN 0.526 nan 8.230 nan 0.000 0.433 241 G N -0.008 108.695 108.800 -0.162 0.000 2.484 241 G HA2 -0.331 3.638 3.960 0.014 0.000 0.215 241 G HA3 -0.331 3.638 3.960 0.014 0.000 0.215 241 G C 1.767 176.621 174.900 -0.077 0.000 1.219 241 G CA 1.176 46.219 45.100 -0.095 0.000 0.791 241 G HN 0.499 nan 8.290 nan 0.000 0.550 242 S N 0.025 115.677 115.700 -0.080 0.000 2.392 242 S HA -0.255 4.223 4.470 0.014 0.000 0.232 242 S C 2.196 176.777 174.600 -0.031 0.000 1.041 242 S CA 1.994 60.178 58.200 -0.027 0.000 1.026 242 S CB -0.470 62.736 63.200 0.010 0.000 0.845 242 S HN 0.403 nan 8.310 nan 0.000 0.465 243 Q N 1.047 120.798 119.800 -0.082 0.000 1.942 243 Q HA -0.041 4.308 4.340 0.014 0.000 0.203 243 Q C 2.651 178.621 176.000 -0.050 0.000 0.987 243 Q CA 1.765 57.526 55.803 -0.070 0.000 0.844 243 Q CB -1.172 27.463 28.738 -0.170 0.000 0.911 243 Q HN 0.555 nan 8.270 nan 0.000 0.423 244 V N 0.800 120.668 119.914 -0.077 0.000 2.250 244 V HA -0.352 3.776 4.120 0.014 0.000 0.250 244 V C 2.612 178.703 176.094 -0.005 0.000 1.060 244 V CA 1.965 64.239 62.300 -0.043 0.000 1.030 244 V CB -0.956 30.839 31.823 -0.046 0.000 0.643 244 V HN 0.508 nan 8.190 nan 0.000 0.445 245 C N -0.122 119.179 119.300 0.001 0.000 2.401 245 C HA -0.243 4.226 4.460 0.014 0.000 0.276 245 C C 2.909 177.922 174.990 0.038 0.000 1.233 245 C CA 1.950 60.986 59.018 0.029 0.000 1.753 245 C CB -0.874 26.881 27.740 0.024 0.000 2.029 245 C HN 0.602 nan 8.230 nan 0.000 0.478 246 K N 0.676 121.091 120.400 0.026 0.000 2.032 246 K HA -0.017 4.311 4.320 0.014 0.000 0.209 246 K C 2.050 178.665 176.600 0.025 0.000 1.048 246 K CA 2.096 58.401 56.287 0.031 0.000 0.927 246 K CB -1.024 31.495 32.500 0.031 0.000 0.712 246 K HN 0.516 nan 8.250 nan 0.000 0.441 247 G N 0.883 109.694 108.800 0.018 0.000 2.514 247 G HA2 -0.283 3.685 3.960 0.014 0.000 0.217 247 G HA3 -0.283 3.685 3.960 0.014 0.000 0.217 247 G C 1.468 176.369 174.900 0.003 0.000 1.198 247 G CA 1.453 46.559 45.100 0.010 0.000 0.780 247 G HN 0.277 nan 8.290 nan 0.000 0.565 248 I N 0.777 121.356 120.570 0.015 0.000 2.113 248 I HA -0.211 3.967 4.170 0.014 0.000 0.242 248 I C 2.879 178.983 176.117 -0.022 0.000 1.064 248 I CA 1.476 62.779 61.300 0.006 0.000 1.320 248 I CB -0.372 37.687 38.000 0.097 0.000 1.028 248 I HN 0.079 nan 8.210 nan 0.000 0.406 249 R N 0.052 120.574 120.500 0.036 0.000 2.193 249 R HA -0.163 4.185 4.340 0.014 0.000 0.229 249 R C 1.689 177.991 176.300 0.003 0.000 1.110 249 R CA 1.197 57.319 56.100 0.038 0.000 0.988 249 R CB -0.361 29.978 30.300 0.066 0.000 0.871 249 R HN 0.452 nan 8.270 nan 0.000 0.458 250 D N -0.432 119.965 120.400 -0.006 0.000 2.162 250 D HA -0.024 4.625 4.640 0.014 0.000 0.203 250 D C 1.783 178.061 176.300 -0.037 0.000 0.967 250 D CA 0.976 54.969 54.000 -0.012 0.000 0.840 250 D CB 0.085 40.883 40.800 -0.004 0.000 0.972 250 D HN 0.013 nan 8.370 nan 0.000 0.482 251 S N 0.938 116.603 115.700 -0.058 0.000 2.353 251 S HA -0.123 4.355 4.470 0.014 0.000 0.222 251 S C 2.137 176.672 174.600 -0.109 0.000 1.035 251 S CA 0.577 58.727 58.200 -0.083 0.000 1.025 251 S CB -0.085 63.052 63.200 -0.104 0.000 0.902 251 S HN 0.235 nan 8.310 nan 0.000 0.440 252 I N 1.869 122.354 120.570 -0.143 0.000 2.113 252 I HA -0.248 3.931 4.170 0.014 0.000 0.242 252 I C 2.440 178.504 176.117 -0.089 0.000 1.064 252 I CA 1.624 62.842 61.300 -0.137 0.000 1.320 252 I CB -1.179 36.754 38.000 -0.111 0.000 1.028 252 I HN 0.336 nan 8.210 nan 0.000 0.406 253 K N 0.632 121.006 120.400 -0.043 0.000 2.152 253 K HA -0.224 4.104 4.320 0.014 0.000 0.206 253 K C 1.492 178.055 176.600 -0.062 0.000 1.048 253 K CA 1.969 58.238 56.287 -0.030 0.000 0.933 253 K CB 0.045 32.545 32.500 0.000 0.000 0.721 253 K HN 0.278 nan 8.250 nan 0.000 0.447 254 D N -0.222 120.138 120.400 -0.066 0.000 2.201 254 D HA -0.015 4.633 4.640 0.014 0.000 0.209 254 D C 1.665 177.914 176.300 -0.086 0.000 0.961 254 D CA 0.611 54.572 54.000 -0.064 0.000 0.861 254 D CB 0.202 40.973 40.800 -0.048 0.000 0.997 254 D HN 0.089 nan 8.370 nan 0.000 0.486 255 I N 0.215 120.724 120.570 -0.101 0.000 2.406 255 I HA -0.046 4.132 4.170 0.014 0.000 0.249 255 I C 1.863 177.888 176.117 -0.154 0.000 1.122 255 I CA 1.106 62.341 61.300 -0.108 0.000 1.431 255 I CB -0.548 37.392 38.000 -0.101 0.000 1.087 255 I HN 0.087 nan 8.210 nan 0.000 0.424 256 L N -0.669 120.417 121.223 -0.229 0.000 2.685 256 L HA 0.366 4.715 4.340 0.014 0.000 0.235 256 L C 1.284 177.805 176.870 -0.581 0.000 1.070 256 L CA 0.620 55.202 54.840 -0.429 0.000 0.888 256 L CB 0.042 41.783 42.059 -0.530 0.000 1.203 256 L HN 0.333 nan 8.230 nan 0.000 0.499 257 G N 0.616 109.206 108.800 -0.351 0.000 2.204 257 G HA2 -0.285 3.683 3.960 0.014 0.000 0.244 257 G HA3 -0.285 3.683 3.960 0.014 0.000 0.244 257 G C -0.343 174.508 174.900 -0.081 0.000 1.062 257 G CA -0.320 44.658 45.100 -0.202 0.000 0.798 257 G HN 0.352 nan 8.290 nan 0.000 0.496 258 Y N 0.849 121.182 120.300 0.055 0.000 2.335 258 Y HA 0.532 5.091 4.550 0.014 0.000 0.338 258 Y C 1.236 177.176 175.900 0.068 0.000 0.977 258 Y CA -0.622 57.534 58.100 0.093 0.000 1.114 258 Y CB 1.717 40.270 38.460 0.155 0.000 1.182 258 Y HN 0.304 nan 8.280 nan 0.000 0.463 259 T N -0.277 114.414 114.554 0.227 0.000 2.910 259 T HA 0.586 4.944 4.350 0.014 0.000 0.293 259 T C 0.049 174.808 174.700 0.099 0.000 1.015 259 T CA -0.560 61.608 62.100 0.113 0.000 1.094 259 T CB 1.527 70.424 68.868 0.049 0.000 0.968 259 T HN 0.707 nan 8.240 nan 0.000 0.521 260 T N -1.043 113.547 114.554 0.059 0.000 2.868 260 T HA 0.629 4.988 4.350 0.014 0.000 0.306 260 T C -0.647 174.062 174.700 0.015 0.000 1.224 260 T CA -0.955 61.171 62.100 0.044 0.000 1.012 260 T CB 1.573 70.486 68.868 0.075 0.000 1.221 260 T HN 0.600 nan 8.240 nan 0.000 0.499 261 S N 0.338 116.044 115.700 0.010 0.000 2.565 261 S HA 0.751 5.230 4.470 0.014 0.000 0.290 261 S C -0.593 174.027 174.600 0.033 0.000 1.150 261 S CA -0.748 57.466 58.200 0.022 0.000 1.058 261 S CB 1.011 64.231 63.200 0.034 0.000 1.032 261 S HN 1.044 nan 8.310 nan 0.000 0.510 262 C N 2.344 121.672 119.300 0.048 0.000 2.686 262 C HA 0.855 5.323 4.460 0.014 0.000 0.318 262 C C 0.061 175.082 174.990 0.052 0.000 1.160 262 C CA -0.227 58.815 59.018 0.039 0.000 1.396 262 C CB 0.407 28.164 27.740 0.029 0.000 1.924 262 C HN 0.980 nan 8.230 nan 0.000 0.471 263 G N 4.922 113.751 108.800 0.048 0.000 2.530 263 G HA2 0.707 4.675 3.960 0.014 0.000 0.316 263 G HA3 0.707 4.675 3.960 0.014 0.000 0.316 263 G C -1.777 173.130 174.900 0.012 0.000 1.298 263 G CA -0.347 44.765 45.100 0.020 0.000 0.948 263 G HN 0.651 nan 8.290 nan 0.000 0.486 264 L N 2.035 123.251 121.223 -0.012 0.000 2.341 264 L HA 0.816 5.165 4.340 0.014 0.000 0.278 264 L C 0.455 177.310 176.870 -0.025 0.000 1.005 264 L CA -0.426 54.416 54.840 0.003 0.000 0.818 264 L CB 1.787 43.860 42.059 0.023 0.000 1.259 264 L HN 0.858 nan 8.230 nan 0.000 0.418 265 S N -0.368 115.329 115.700 -0.005 0.000 2.694 265 S HA 0.366 4.844 4.470 0.014 0.000 0.273 265 S C 0.089 174.696 174.600 0.011 0.000 1.180 265 S CA 0.016 58.206 58.200 -0.016 0.000 0.864 265 S CB 0.874 64.041 63.200 -0.055 0.000 1.198 265 S HN 0.467 nan 8.310 nan 0.000 0.499 266 S N -0.463 115.243 115.700 0.011 0.000 2.597 266 S HA 0.426 4.904 4.470 0.014 0.000 0.224 266 S C 0.047 174.658 174.600 0.019 0.000 0.955 266 S CA -0.109 58.103 58.200 0.019 0.000 0.933 266 S CB -0.441 62.775 63.200 0.026 0.000 0.788 266 S HN 0.812 nan 8.310 nan 0.000 0.488 267 T N 1.809 116.375 114.554 0.019 0.000 2.991 267 T HA 0.361 4.720 4.350 0.014 0.000 0.303 267 T C 0.450 175.173 174.700 0.038 0.000 1.015 267 T CA -0.842 61.265 62.100 0.013 0.000 1.007 267 T CB 2.028 70.896 68.868 0.000 0.000 1.034 267 T HN -0.007 nan 8.240 nan 0.000 0.446 268 K N 1.916 122.322 120.400 0.011 0.000 2.059 268 K HA -0.196 4.132 4.320 0.014 0.000 0.212 268 K C 1.833 178.531 176.600 0.163 0.000 1.050 268 K CA 1.448 57.772 56.287 0.060 0.000 0.927 268 K CB -0.057 32.208 32.500 -0.392 0.000 0.714 268 K HN 0.472 nan 8.250 nan 0.000 0.447 269 N N 0.746 119.489 118.700 0.071 0.000 2.025 269 N HA -0.157 4.591 4.740 0.014 0.000 0.194 269 N C 2.008 177.531 175.510 0.022 0.000 1.044 269 N CA 1.547 54.633 53.050 0.059 0.000 0.851 269 N CB -0.507 37.952 38.487 -0.047 0.000 1.036 269 N HN -0.018 nan 8.380 nan 0.000 0.422 270 V N 1.370 121.282 119.914 -0.003 0.000 2.469 270 V HA -0.240 3.888 4.120 0.014 0.000 0.251 270 V C 2.653 178.761 176.094 0.022 0.000 1.064 270 V CA 1.166 63.477 62.300 0.017 0.000 1.066 270 V CB -0.759 31.064 31.823 -0.000 0.000 0.667 270 V HN 0.370 nan 8.190 nan 0.000 0.461 271 C N -0.237 119.086 119.300 0.039 0.000 2.432 271 C HA -0.133 4.336 4.460 0.014 0.000 0.277 271 C C 2.846 177.809 174.990 -0.046 0.000 1.249 271 C CA 1.262 60.302 59.018 0.036 0.000 1.725 271 C CB -0.763 27.070 27.740 0.155 0.000 2.028 271 C HN 0.564 nan 8.230 nan 0.000 0.477 272 K N 1.110 121.442 120.400 -0.114 0.000 2.074 272 K HA -0.145 4.183 4.320 0.014 0.000 0.209 272 K C 1.709 178.231 176.600 -0.130 0.000 1.048 272 K CA 1.688 57.739 56.287 -0.393 0.000 0.926 272 K CB -0.598 31.765 32.500 -0.229 0.000 0.713 272 K HN 0.505 nan 8.250 nan 0.000 0.444 273 L N -0.553 120.706 121.223 0.059 0.000 1.988 273 L HA -0.092 4.257 4.340 0.014 0.000 0.207 273 L C 2.502 179.599 176.870 0.378 0.000 1.071 273 L CA 1.284 56.276 54.840 0.253 0.000 0.744 273 L CB -0.862 41.247 42.059 0.084 0.000 0.893 273 L HN 0.258 nan 8.230 nan 0.000 0.433 274 A N 0.611 123.584 122.820 0.254 0.000 1.917 274 A HA -0.278 4.051 4.320 0.014 0.000 0.219 274 A C 2.545 180.241 177.584 0.187 0.000 1.182 274 A CA 2.398 54.513 52.037 0.130 0.000 0.633 274 A CB -0.867 18.010 19.000 -0.206 0.000 0.819 274 A HN 0.571 nan 8.150 nan 0.000 0.448 275 S N -0.035 115.737 115.700 0.119 0.000 2.382 275 S HA -0.198 4.280 4.470 0.014 0.000 0.228 275 S C 1.582 176.274 174.600 0.153 0.000 1.027 275 S CA 1.629 59.905 58.200 0.127 0.000 0.991 275 S CB -0.613 62.687 63.200 0.167 0.000 0.823 275 S HN 0.617 nan 8.310 nan 0.000 0.469 276 N N -0.272 118.533 118.700 0.175 0.000 2.398 276 N HA 0.065 4.813 4.740 0.014 0.000 0.188 276 N C 1.142 176.788 175.510 0.226 0.000 1.122 276 N CA 0.074 53.227 53.050 0.171 0.000 0.866 276 N CB -0.460 38.114 38.487 0.144 0.000 0.970 276 N HN 0.550 nan 8.380 nan 0.000 0.462 277 Y N 0.620 121.033 120.300 0.188 0.000 2.293 277 Y HA 0.084 4.642 4.550 0.015 0.000 0.291 277 Y C 0.432 176.418 175.900 0.143 0.000 1.137 277 Y CA 1.064 59.291 58.100 0.211 0.000 1.202 277 Y CB 0.203 38.859 38.460 0.326 0.000 0.990 277 Y HN -0.111 nan 8.280 nan 0.000 0.537 278 K N 0.836 121.312 120.400 0.127 0.000 2.468 278 K HA 0.443 4.771 4.320 0.014 0.000 0.252 278 K C -1.667 174.949 176.600 0.026 0.000 0.932 278 K CA -0.709 55.589 56.287 0.019 0.000 0.794 278 K CB 1.482 34.037 32.500 0.091 0.000 1.241 278 K HN -0.072 nan 8.250 nan 0.000 0.428 279 K N 3.228 123.619 120.400 -0.015 0.000 2.546 279 K HA 0.462 4.790 4.320 0.014 0.000 0.264 279 K C -2.714 173.734 176.600 -0.253 0.000 0.937 279 K CA -1.594 54.624 56.287 -0.114 0.000 0.833 279 K CB 2.214 34.726 32.500 0.020 0.000 1.378 279 K HN 0.463 nan 8.250 nan 0.000 0.432 280 P HA 0.235 nan 4.420 nan 0.000 0.292 280 P C -0.991 176.152 177.300 -0.261 0.000 1.304 280 P CA -0.326 62.401 63.100 -0.622 0.000 0.848 280 P CB 0.555 31.575 31.700 -1.134 0.000 1.260 281 D N -1.355 118.946 120.400 -0.165 0.000 2.890 281 D HA -0.041 4.608 4.640 0.014 0.000 0.226 281 D C -1.042 175.237 176.300 -0.035 0.000 1.207 281 D CA 1.191 55.152 54.000 -0.066 0.000 0.764 281 D CB -1.270 39.499 40.800 -0.052 0.000 0.948 281 D HN 0.702 nan 8.370 nan 0.000 0.404 282 A N 2.641 125.455 122.820 -0.011 0.000 2.583 282 A HA 0.786 5.114 4.320 0.014 0.000 0.289 282 A C -1.061 176.552 177.584 0.047 0.000 1.151 282 A CA -0.635 51.416 52.037 0.023 0.000 0.695 282 A CB 1.862 20.880 19.000 0.030 0.000 1.290 282 A HN 0.283 nan 8.150 nan 0.000 0.419 283 Q N 0.799 120.639 119.800 0.067 0.000 2.444 283 Q HA 0.437 4.786 4.340 0.014 0.000 0.251 283 Q C -1.317 174.735 176.000 0.086 0.000 0.939 283 Q CA -0.230 55.616 55.803 0.071 0.000 0.740 283 Q CB 1.519 30.294 28.738 0.062 0.000 1.308 283 Q HN 0.770 nan 8.270 nan 0.000 0.461 284 T N 3.841 118.450 114.554 0.091 0.000 2.909 284 T HA 0.530 4.889 4.350 0.014 0.000 0.289 284 T C -0.073 174.625 174.700 -0.005 0.000 1.005 284 T CA 0.001 62.143 62.100 0.070 0.000 1.084 284 T CB 0.467 69.384 68.868 0.082 0.000 0.975 284 T HN 0.465 nan 8.240 nan 0.000 0.509 285 I N 2.282 122.835 120.570 -0.028 0.000 2.478 285 I HA 0.322 4.501 4.170 0.014 0.000 0.287 285 I C -0.830 175.221 176.117 -0.110 0.000 1.042 285 I CA -0.897 60.389 61.300 -0.025 0.000 1.067 285 I CB 2.096 40.163 38.000 0.111 0.000 1.233 285 I HN 0.272 nan 8.210 nan 0.000 0.431 286 V N 6.858 126.656 119.914 -0.193 0.000 2.275 286 V HA 0.278 4.406 4.120 0.014 0.000 0.272 286 V C 0.409 176.454 176.094 -0.083 0.000 1.028 286 V CA -0.898 61.253 62.300 -0.247 0.000 0.810 286 V CB 0.691 32.175 31.823 -0.565 0.000 1.043 286 V HN 0.629 nan 8.190 nan 0.000 0.453 287 K N 2.699 123.090 120.400 -0.014 0.000 2.397 287 K HA 0.098 4.426 4.320 0.014 0.000 0.265 287 K C 1.012 177.635 176.600 0.038 0.000 0.982 287 K CA 0.010 56.320 56.287 0.038 0.000 0.931 287 K CB 0.867 33.385 32.500 0.030 0.000 0.943 287 K HN 0.557 nan 8.250 nan 0.000 0.501 288 N N 1.052 119.789 118.700 0.062 0.000 2.289 288 N HA -0.136 4.613 4.740 0.014 0.000 0.184 288 N C 0.169 175.722 175.510 0.071 0.000 1.016 288 N CA 0.595 53.687 53.050 0.071 0.000 0.872 288 N CB 0.144 38.699 38.487 0.113 0.000 0.973 288 N HN 0.429 nan 8.380 nan 0.000 0.433 289 D N -0.472 119.970 120.400 0.071 0.000 2.325 289 D HA 0.121 4.770 4.640 0.014 0.000 0.234 289 D C 0.329 176.669 176.300 0.066 0.000 1.122 289 D CA 0.305 54.342 54.000 0.062 0.000 0.850 289 D CB 0.178 41.010 40.800 0.053 0.000 0.921 289 D HN 0.361 nan 8.370 nan 0.000 0.513 290 C N -0.725 118.626 119.300 0.085 0.000 3.911 290 C HA 0.211 4.679 4.460 0.014 0.000 0.318 290 C C 2.409 177.505 174.990 0.176 0.000 1.643 290 C CA -0.434 58.672 59.018 0.145 0.000 1.845 290 C CB -0.413 27.427 27.740 0.165 0.000 2.981 290 C HN 0.293 nan 8.230 nan 0.000 0.656 291 L N 0.977 122.266 121.223 0.110 0.000 2.013 291 L HA -0.210 4.139 4.340 0.014 0.000 0.212 291 L C 2.414 179.367 176.870 0.140 0.000 1.073 291 L CA 1.849 56.756 54.840 0.112 0.000 0.753 291 L CB -0.474 41.623 42.059 0.064 0.000 0.890 291 L HN 0.399 nan 8.230 nan 0.000 0.432 292 L N -0.853 120.438 121.223 0.113 0.000 2.072 292 L HA -0.172 4.177 4.340 0.014 0.000 0.205 292 L C 2.054 179.008 176.870 0.141 0.000 1.079 292 L CA 1.011 55.910 54.840 0.099 0.000 0.752 292 L CB -0.701 41.401 42.059 0.072 0.000 0.906 292 L HN 0.232 nan 8.230 nan 0.000 0.436 293 D N -0.102 120.420 120.400 0.202 0.000 2.218 293 D HA -0.208 4.440 4.640 0.014 0.000 0.204 293 D C 1.763 178.337 176.300 0.456 0.000 0.976 293 D CA 1.087 55.264 54.000 0.296 0.000 0.853 293 D CB -0.118 40.870 40.800 0.313 0.000 0.939 293 D HN 0.209 nan 8.370 nan 0.000 0.481 294 F N 0.588 120.613 119.950 0.126 0.000 2.118 294 F HA 0.031 4.566 4.527 0.014 0.000 0.293 294 F C 1.640 177.383 175.800 -0.095 0.000 1.102 294 F CA 0.640 58.436 58.000 -0.339 0.000 1.247 294 F CB -0.303 38.316 39.000 -0.636 0.000 1.017 294 F HN -0.170 nan 8.300 nan 0.000 0.475 295 L N 0.331 121.433 121.223 -0.202 0.000 2.450 295 L HA -0.125 4.223 4.340 0.014 0.000 0.224 295 L C 0.955 177.816 176.870 -0.014 0.000 1.149 295 L CA 1.392 56.092 54.840 -0.235 0.000 0.816 295 L CB -0.839 41.178 42.059 -0.070 0.000 0.932 295 L HN 0.162 nan 8.230 nan 0.000 0.449 296 D N -2.576 117.851 120.400 0.045 0.000 2.479 296 D HA 0.069 4.717 4.640 0.014 0.000 0.218 296 D C 1.905 178.269 176.300 0.106 0.000 1.177 296 D CA 0.426 54.472 54.000 0.076 0.000 0.830 296 D CB 0.112 40.958 40.800 0.076 0.000 1.014 296 D HN 0.406 nan 8.370 nan 0.000 0.503 297 C N -0.007 119.378 119.300 0.141 0.000 2.409 297 C HA 0.232 4.701 4.460 0.014 0.000 0.284 297 C C 1.721 176.775 174.990 0.107 0.000 1.354 297 C CA 0.584 59.731 59.018 0.216 0.000 1.787 297 C CB -1.091 26.858 27.740 0.350 0.000 1.900 297 C HN 0.427 nan 8.230 nan 0.000 0.520 298 G N 0.165 108.983 108.800 0.030 0.000 2.226 298 G HA2 -0.134 3.834 3.960 0.014 0.000 0.176 298 G HA3 -0.134 3.834 3.960 0.014 0.000 0.176 298 G C 0.298 175.127 174.900 -0.118 0.000 1.042 298 G CA 0.294 45.381 45.100 -0.021 0.000 0.732 298 G HN 0.612 nan 8.290 nan 0.000 0.494 299 K N -1.346 118.885 120.400 -0.282 0.000 2.567 299 K HA 0.320 4.649 4.320 0.014 0.000 0.218 299 K C 0.133 176.333 176.600 -0.667 0.000 1.440 299 K CA 0.006 55.988 56.287 -0.508 0.000 0.995 299 K CB 0.798 32.888 32.500 -0.684 0.000 1.186 299 K HN 0.301 nan 8.250 nan 0.000 0.593 300 F N 1.389 121.240 119.950 -0.164 0.000 2.497 300 F HA 0.434 4.970 4.527 0.015 0.000 0.331 300 F C 0.613 176.273 175.800 -0.234 0.000 1.060 300 F CA -0.858 57.009 58.000 -0.222 0.000 0.989 300 F CB 1.265 40.079 39.000 -0.309 0.000 1.245 300 F HN -0.268 nan 8.300 nan 0.000 0.486 301 E N 0.149 120.284 120.200 -0.109 0.000 2.442 301 E HA 0.252 4.610 4.350 0.014 0.000 0.271 301 E C 0.174 176.535 176.600 -0.400 0.000 1.002 301 E CA -0.642 55.647 56.400 -0.184 0.000 0.864 301 E CB 1.778 31.414 29.700 -0.107 0.000 1.573 301 E HN 0.514 nan 8.360 nan 0.000 0.456 302 I N 0.712 121.114 120.570 -0.281 0.000 3.291 302 I HA -0.083 4.095 4.170 0.014 0.000 0.279 302 I C 1.696 177.705 176.117 -0.180 0.000 1.294 302 I CA 1.505 62.634 61.300 -0.286 0.000 1.428 302 I CB -0.077 37.866 38.000 -0.095 0.000 1.070 302 I HN 0.431 nan 8.210 nan 0.000 0.478 303 T N -1.646 112.826 114.554 -0.137 0.000 3.057 303 T HA 0.079 4.437 4.350 0.014 0.000 0.254 303 T C 1.691 176.386 174.700 -0.009 0.000 1.094 303 T CA 0.929 63.003 62.100 -0.043 0.000 1.088 303 T CB -0.043 68.811 68.868 -0.023 0.000 0.934 303 T HN 0.282 nan 8.240 nan 0.000 0.497 304 S N 0.768 116.424 115.700 -0.074 0.000 2.603 304 S HA 0.319 4.797 4.470 0.014 0.000 0.220 304 S C 0.117 174.845 174.600 0.214 0.000 0.967 304 S CA -0.225 58.003 58.200 0.047 0.000 0.920 304 S CB -0.282 62.959 63.200 0.068 0.000 0.773 304 S HN 0.518 nan 8.310 nan 0.000 0.529 305 F N 1.933 121.943 119.950 0.101 0.000 2.390 305 F HA 0.192 4.727 4.527 0.014 0.000 0.361 305 F C 0.385 176.283 175.800 0.163 0.000 1.124 305 F CA -1.635 56.433 58.000 0.112 0.000 1.149 305 F CB 0.403 39.429 39.000 0.043 0.000 1.160 305 F HN 0.277 nan 8.300 nan 0.000 0.501 306 W N 6.095 127.526 121.300 0.217 0.000 2.571 306 W HA -0.112 4.556 4.660 0.013 0.000 0.334 306 W C 1.243 177.820 176.519 0.097 0.000 1.141 306 W CA 1.162 58.582 57.345 0.125 0.000 1.299 306 W CB 0.161 29.683 29.460 0.104 0.000 1.154 306 W HN 0.801 nan 8.180 nan 0.000 0.563 307 T N 2.477 116.830 114.554 -0.334 0.000 4.096 307 T HA -0.306 4.052 4.350 0.014 0.000 0.343 307 T C -0.227 174.366 174.700 -0.179 0.000 0.756 307 T CA 1.097 62.939 62.100 -0.429 0.000 1.914 307 T CB -2.054 66.333 68.868 -0.802 0.000 1.873 307 T HN 1.368 nan 8.240 nan 0.000 0.850 308 L N -1.837 119.364 121.223 -0.035 0.000 3.914 308 L HA 0.590 4.938 4.340 0.014 0.000 0.382 308 L C 1.151 178.047 176.870 0.043 0.000 1.274 308 L CA 0.770 55.615 54.840 0.009 0.000 1.211 308 L CB 0.318 42.416 42.059 0.064 0.000 1.447 308 L HN 0.474 nan 8.230 nan 0.000 0.610 309 G N -1.576 107.254 108.800 0.049 0.000 3.839 309 G HA2 0.405 4.373 3.960 0.014 0.000 0.286 309 G HA3 0.405 4.373 3.960 0.014 0.000 0.286 309 G C 0.812 175.732 174.900 0.034 0.000 1.005 309 G CA 0.416 45.545 45.100 0.048 0.000 0.824 309 G HN 0.374 nan 8.290 nan 0.000 0.489 310 G N 0.366 109.178 108.800 0.019 0.000 2.564 310 G HA2 0.246 4.214 3.960 0.014 0.000 0.212 310 G HA3 0.246 4.214 3.960 0.014 0.000 0.212 310 G C 1.329 176.233 174.900 0.005 0.000 1.199 310 G CA 2.140 47.249 45.100 0.015 0.000 0.832 310 G HN 0.864 nan 8.290 nan 0.000 0.565 311 V N -2.928 116.983 119.914 -0.004 0.000 3.154 311 V HA 0.312 4.440 4.120 0.014 0.000 0.221 311 V C 2.158 178.240 176.094 -0.019 0.000 1.504 311 V CA 0.631 62.926 62.300 -0.008 0.000 1.243 311 V CB -0.174 31.645 31.823 -0.007 0.000 1.115 311 V HN 0.196 nan 8.190 nan 0.000 0.481 312 L N 3.233 124.441 121.223 -0.026 0.000 2.129 312 L HA 0.156 4.505 4.340 0.014 0.000 0.212 312 L C 2.141 178.989 176.870 -0.036 0.000 1.087 312 L CA 2.769 57.586 54.840 -0.039 0.000 0.757 312 L CB -1.165 40.866 42.059 -0.047 0.000 0.896 312 L HN 0.412 nan 8.230 nan 0.000 0.434 313 G N -1.073 107.715 108.800 -0.021 0.000 2.394 313 G HA2 -0.243 3.725 3.960 0.014 0.000 0.214 313 G HA3 -0.243 3.725 3.960 0.014 0.000 0.214 313 G C 1.615 176.505 174.900 -0.016 0.000 1.176 313 G CA 0.661 45.753 45.100 -0.013 0.000 0.786 313 G HN 0.295 nan 8.290 nan 0.000 0.533 314 K N 0.571 120.964 120.400 -0.011 0.000 2.020 314 K HA -0.103 4.226 4.320 0.014 0.000 0.212 314 K C 2.309 178.899 176.600 -0.017 0.000 1.050 314 K CA 1.604 57.887 56.287 -0.007 0.000 0.929 314 K CB -0.432 32.066 32.500 -0.004 0.000 0.714 314 K HN 0.505 nan 8.250 nan 0.000 0.443 315 E N 0.299 120.479 120.200 -0.033 0.000 2.058 315 E HA -0.200 4.158 4.350 0.014 0.000 0.194 315 E C 1.948 178.510 176.600 -0.064 0.000 0.997 315 E CA 1.208 57.573 56.400 -0.059 0.000 0.801 315 E CB -0.138 29.509 29.700 -0.088 0.000 0.746 315 E HN 0.198 nan 8.360 nan 0.000 0.450 316 L N 0.733 121.923 121.223 -0.055 0.000 2.103 316 L HA -0.284 4.064 4.340 0.014 0.000 0.215 316 L C 2.523 179.379 176.870 -0.022 0.000 1.080 316 L CA 1.233 56.047 54.840 -0.044 0.000 0.764 316 L CB -0.464 41.574 42.059 -0.034 0.000 0.890 316 L HN 0.326 nan 8.230 nan 0.000 0.435 317 I N -0.233 120.324 120.570 -0.022 0.000 2.163 317 I HA -0.302 3.877 4.170 0.014 0.000 0.240 317 I C 2.038 178.145 176.117 -0.017 0.000 1.081 317 I CA 1.681 62.966 61.300 -0.025 0.000 1.353 317 I CB -0.368 37.622 38.000 -0.017 0.000 1.054 317 I HN 0.250 nan 8.210 nan 0.000 0.407 318 D N 0.105 120.497 120.400 -0.014 0.000 2.403 318 D HA -0.104 4.545 4.640 0.014 0.000 0.227 318 D C 1.608 177.899 176.300 -0.015 0.000 0.995 318 D CA 0.645 54.640 54.000 -0.009 0.000 0.928 318 D CB 0.297 41.090 40.800 -0.012 0.000 0.887 318 D HN 0.108 nan 8.370 nan 0.000 0.529 319 V N -0.623 119.282 119.914 -0.015 0.000 3.455 319 V HA 0.107 4.235 4.120 0.014 0.000 0.250 319 V C 1.109 177.273 176.094 0.117 0.000 1.230 319 V CA 0.349 62.646 62.300 -0.005 0.000 1.105 319 V CB 0.511 32.289 31.823 -0.074 0.000 0.850 319 V HN 0.102 nan 8.190 nan 0.000 0.461 320 L N 0.027 121.333 121.223 0.139 0.000 3.014 320 L HA 0.403 4.751 4.340 0.014 0.000 0.263 320 L C 0.735 177.695 176.870 0.149 0.000 1.207 320 L CA 0.335 55.338 54.840 0.271 0.000 1.017 320 L CB 0.157 42.389 42.059 0.289 0.000 1.360 320 L HN 0.101 nan 8.230 nan 0.000 0.560 321 D N -1.108 119.328 120.400 0.060 0.000 3.177 321 D HA -0.284 4.365 4.640 0.014 0.000 0.179 321 D C 0.593 176.796 176.300 -0.162 0.000 1.613 321 D CA 1.352 55.332 54.000 -0.034 0.000 2.105 321 D CB -1.000 39.792 40.800 -0.014 0.000 1.351 321 D HN 0.159 nan 8.370 nan 0.000 0.417 322 L N 1.300 122.408 121.223 -0.192 0.000 3.893 322 L HA -0.178 4.170 4.340 0.014 0.000 0.547 322 L C -1.665 174.963 176.870 -0.404 0.000 1.000 322 L CA -0.055 54.607 54.840 -0.296 0.000 0.988 322 L CB -1.185 40.795 42.059 -0.131 0.000 0.738 322 L HN 0.199 nan 8.230 nan 0.000 0.831 323 P HA -0.092 nan 4.420 nan 0.000 0.270 323 P C 0.418 177.488 177.300 -0.384 0.000 1.221 323 P CA 0.213 63.049 63.100 -0.441 0.000 0.788 323 P CB 0.339 31.878 31.700 -0.268 0.000 0.904 324 H N -0.699 118.335 119.070 -0.060 0.000 2.547 324 H HA 0.239 4.803 4.556 0.014 0.000 0.266 324 H C 0.387 175.692 175.328 -0.039 0.000 0.988 324 H CA 0.644 56.664 56.048 -0.046 0.000 1.147 324 H CB 0.424 30.165 29.762 -0.035 0.000 1.365 324 H HN 0.509 nan 8.280 nan 0.000 0.589 325 E N 0.278 120.494 120.200 0.026 0.000 2.390 325 E HA 0.132 4.490 4.350 0.014 0.000 0.280 325 E C -0.347 176.259 176.600 0.010 0.000 0.992 325 E CA -0.872 55.539 56.400 0.018 0.000 0.790 325 E CB 1.661 31.379 29.700 0.030 0.000 1.248 325 E HN -0.003 nan 8.360 nan 0.000 0.447 326 N N 0.690 119.399 118.700 0.015 0.000 2.708 326 N HA -0.208 4.541 4.740 0.014 0.000 0.249 326 N C 0.902 176.443 175.510 0.052 0.000 1.097 326 N CA 1.340 54.411 53.050 0.035 0.000 0.710 326 N CB -1.340 37.176 38.487 0.049 0.000 1.032 326 N HN 0.599 nan 8.380 nan 0.000 0.551 327 S N -1.069 114.638 115.700 0.011 0.000 2.428 327 S HA 0.004 4.483 4.470 0.014 0.000 0.230 327 S C 1.871 176.500 174.600 0.049 0.000 1.014 327 S CA 0.331 58.531 58.200 -0.000 0.000 0.957 327 S CB 0.184 63.350 63.200 -0.057 0.000 0.784 327 S HN 0.287 nan 8.310 nan 0.000 0.499 328 I N 2.541 123.122 120.570 0.019 0.000 2.193 328 I HA -0.063 4.115 4.170 0.014 0.000 0.240 328 I C 2.674 178.848 176.117 0.094 0.000 1.084 328 I CA 1.470 62.790 61.300 0.033 0.000 1.365 328 I CB -1.167 36.819 38.000 -0.023 0.000 1.064 328 I HN 0.429 nan 8.210 nan 0.000 0.410 329 K N 0.104 120.553 120.400 0.082 0.000 2.063 329 K HA -0.278 4.050 4.320 0.014 0.000 0.208 329 K C 2.389 179.049 176.600 0.100 0.000 1.048 329 K CA 1.511 57.846 56.287 0.079 0.000 0.928 329 K CB -0.359 32.176 32.500 0.058 0.000 0.713 329 K HN 0.323 nan 8.250 nan 0.000 0.442 330 H N 0.911 120.000 119.070 0.033 0.000 2.387 330 H HA -0.113 4.451 4.556 0.014 0.000 0.299 330 H C 1.908 177.290 175.328 0.089 0.000 1.099 330 H CA 1.902 57.966 56.048 0.026 0.000 1.315 330 H CB -0.019 29.747 29.762 0.007 0.000 1.380 330 H HN 0.281 nan 8.280 nan 0.000 0.513 331 I N 0.193 120.962 120.570 0.332 0.000 2.676 331 I HA -0.173 4.005 4.170 0.014 0.000 0.259 331 I C 2.879 179.238 176.117 0.403 0.000 1.194 331 I CA 0.639 62.201 61.300 0.438 0.000 1.473 331 I CB -0.194 37.979 38.000 0.289 0.000 1.096 331 I HN 0.153 nan 8.210 nan 0.000 0.443 332 R N 1.503 122.136 120.500 0.222 0.000 2.080 332 R HA -0.061 4.288 4.340 0.014 0.000 0.222 332 R C 1.517 177.894 176.300 0.129 0.000 1.107 332 R CA 1.036 57.241 56.100 0.175 0.000 0.980 332 R CB 0.089 30.441 30.300 0.087 0.000 0.879 332 R HN 0.330 nan 8.270 nan 0.000 0.439 333 E N -0.390 119.820 120.200 0.018 0.000 2.494 333 E HA 0.004 4.362 4.350 0.014 0.000 0.193 333 E C 0.395 176.877 176.600 -0.196 0.000 1.074 333 E CA 0.457 56.812 56.400 -0.075 0.000 0.867 333 E CB 0.638 30.269 29.700 -0.115 0.000 0.924 333 E HN 0.291 nan 8.360 nan 0.000 0.502 334 T N -0.500 113.913 114.554 -0.234 0.000 3.001 334 T HA 0.056 4.414 4.350 0.014 0.000 0.251 334 T C 0.133 174.376 174.700 -0.762 0.000 1.040 334 T CA 0.035 61.764 62.100 -0.620 0.000 0.985 334 T CB 0.299 68.584 68.868 -0.972 0.000 1.011 334 T HN 0.239 nan 8.240 nan 0.000 0.509 335 W N 2.791 124.068 121.300 -0.037 0.000 1.259 335 W HA 0.283 4.951 4.660 0.014 0.000 0.299 335 W C -2.494 174.070 176.519 0.075 0.000 0.843 335 W CA -1.754 55.581 57.345 -0.018 0.000 2.171 335 W CB 0.586 30.041 29.460 -0.009 0.000 1.945 335 W HN 0.061 nan 8.180 nan 0.000 0.493 336 P HA -0.057 nan 4.420 nan 0.000 0.252 336 P C 0.299 177.686 177.300 0.145 0.000 1.265 336 P CA 0.841 64.051 63.100 0.183 0.000 0.775 336 P CB 0.413 32.158 31.700 0.075 0.000 1.128 337 D N 1.169 121.625 120.400 0.094 0.000 2.196 337 D HA -0.011 4.637 4.640 0.014 0.000 0.228 337 D C 1.098 177.360 176.300 -0.063 0.000 1.028 337 D CA 1.014 55.024 54.000 0.016 0.000 0.924 337 D CB -0.254 40.548 40.800 0.003 0.000 1.025 337 D HN 0.397 nan 8.370 nan 0.000 0.438 338 N N -2.514 115.995 118.700 -0.318 0.000 3.373 338 N HA 0.392 5.140 4.740 0.014 0.000 0.275 338 N C 0.118 174.967 175.510 -1.102 0.000 1.489 338 N CA -0.288 52.351 53.050 -0.684 0.000 0.872 338 N CB 1.026 39.358 38.487 -0.258 0.000 1.555 338 N HN 0.046 nan 8.380 nan 0.000 0.500 339 A N 0.041 122.266 122.820 -0.992 0.000 1.902 339 A HA 0.058 4.386 4.320 0.014 0.000 0.217 339 A C 2.120 179.505 177.584 -0.331 0.000 1.181 339 A CA 2.232 53.907 52.037 -0.604 0.000 0.623 339 A CB -1.683 17.204 19.000 -0.188 0.000 0.818 339 A HN 0.772 nan 8.150 nan 0.000 0.443 340 G N -0.954 107.712 108.800 -0.224 0.000 2.503 340 G HA2 -0.327 3.642 3.960 0.014 0.000 0.221 340 G HA3 -0.327 3.642 3.960 0.014 0.000 0.221 340 G C 1.640 176.493 174.900 -0.079 0.000 1.131 340 G CA 1.224 46.254 45.100 -0.116 0.000 0.756 340 G HN 0.466 nan 8.290 nan 0.000 0.572 341 Q N 0.152 119.904 119.800 -0.081 0.000 1.917 341 Q HA -0.042 4.306 4.340 0.014 0.000 0.205 341 Q C 2.635 178.695 176.000 0.099 0.000 0.988 341 Q CA 1.416 57.258 55.803 0.064 0.000 0.851 341 Q CB -0.860 27.980 28.738 0.170 0.000 0.916 341 Q HN 0.492 nan 8.270 nan 0.000 0.424 342 L N 1.335 122.482 121.223 -0.125 0.000 2.270 342 L HA -0.250 4.099 4.340 0.014 0.000 0.217 342 L C 2.547 179.333 176.870 -0.139 0.000 1.107 342 L CA 1.637 56.194 54.840 -0.473 0.000 0.772 342 L CB -0.257 41.013 42.059 -1.316 0.000 0.902 342 L HN 0.249 nan 8.230 nan 0.000 0.439 343 K N 0.117 120.455 120.400 -0.104 0.000 2.001 343 K HA -0.262 4.066 4.320 0.014 0.000 0.214 343 K C 1.844 178.458 176.600 0.022 0.000 1.050 343 K CA 2.280 58.537 56.287 -0.050 0.000 0.934 343 K CB -0.213 32.258 32.500 -0.047 0.000 0.718 343 K HN 0.492 nan 8.250 nan 0.000 0.443 344 E N -0.421 119.819 120.200 0.066 0.000 2.106 344 E HA -0.185 4.173 4.350 0.014 0.000 0.192 344 E C 1.925 178.602 176.600 0.128 0.000 0.984 344 E CA 0.923 57.373 56.400 0.083 0.000 0.806 344 E CB -0.202 29.552 29.700 0.089 0.000 0.750 344 E HN 0.322 nan 8.360 nan 0.000 0.458 345 F N 1.561 121.559 119.950 0.079 0.000 2.202 345 F HA -0.194 4.341 4.527 0.014 0.000 0.301 345 F C 1.889 177.734 175.800 0.074 0.000 1.082 345 F CA 1.154 59.234 58.000 0.134 0.000 1.313 345 F CB -0.002 39.186 39.000 0.312 0.000 1.024 345 F HN -0.067 nan 8.300 nan 0.000 0.495 346 L N -0.572 120.717 121.223 0.109 0.000 2.093 346 L HA -0.200 4.149 4.340 0.014 0.000 0.208 346 L C 2.198 179.050 176.870 -0.029 0.000 1.085 346 L CA 1.237 56.085 54.840 0.013 0.000 0.755 346 L CB -0.745 41.312 42.059 -0.003 0.000 0.904 346 L HN 0.071 nan 8.230 nan 0.000 0.435 347 D N 0.811 121.202 120.400 -0.015 0.000 2.077 347 D HA -0.127 4.522 4.640 0.014 0.000 0.196 347 D C 1.664 177.939 176.300 -0.042 0.000 0.986 347 D CA 1.545 55.537 54.000 -0.014 0.000 0.829 347 D CB -0.021 40.778 40.800 -0.002 0.000 0.983 347 D HN 0.269 nan 8.370 nan 0.000 0.453 348 A N 0.126 122.896 122.820 -0.083 0.000 2.604 348 A HA 0.071 4.400 4.320 0.014 0.000 0.248 348 A C 1.254 178.705 177.584 -0.222 0.000 1.466 348 A CA 0.449 52.413 52.037 -0.122 0.000 1.222 348 A CB -0.240 18.696 19.000 -0.108 0.000 0.945 348 A HN 0.005 nan 8.150 nan 0.000 0.600 349 K N -1.477 118.823 120.400 -0.167 0.000 2.618 349 K HA 0.107 4.435 4.320 0.014 0.000 0.205 349 K C 0.666 177.272 176.600 0.010 0.000 1.445 349 K CA 1.059 57.245 56.287 -0.168 0.000 1.034 349 K CB 0.210 32.520 32.500 -0.316 0.000 1.209 349 K HN 0.378 nan 8.250 nan 0.000 0.627 350 V N -2.519 117.444 119.914 0.082 0.000 3.219 350 V HA 0.423 4.551 4.120 0.014 0.000 0.240 350 V C 0.184 176.366 176.094 0.146 0.000 1.222 350 V CA -0.060 62.429 62.300 0.315 0.000 1.181 350 V CB -0.068 31.923 31.823 0.280 0.000 0.941 350 V HN -0.012 nan 8.190 nan 0.000 0.471 351 K N 3.194 123.618 120.400 0.038 0.000 2.150 351 K HA 0.473 4.801 4.320 0.014 0.000 0.261 351 K C 0.085 176.670 176.600 -0.024 0.000 1.127 351 K CA 0.189 56.465 56.287 -0.018 0.000 0.989 351 K CB 0.136 32.624 32.500 -0.019 0.000 1.475 351 K HN 0.874 nan 8.250 nan 0.000 0.391 352 Q N -0.463 119.313 119.800 -0.039 0.000 2.055 352 Q HA 0.053 4.402 4.340 0.014 0.000 0.429 352 Q C -0.735 175.241 176.000 -0.039 0.000 0.427 352 Q CA -0.756 55.029 55.803 -0.029 0.000 1.085 352 Q CB 0.178 28.911 28.738 -0.009 0.000 0.703 352 Q HN 0.227 nan 8.270 nan 0.000 0.351 353 S N -0.438 115.254 115.700 -0.014 0.000 2.526 353 S HA 0.422 4.901 4.470 0.014 0.000 0.220 353 S C -1.194 173.419 174.600 0.023 0.000 1.159 353 S CA -0.377 57.816 58.200 -0.012 0.000 1.196 353 S CB 0.543 63.737 63.200 -0.010 0.000 1.225 353 S HN 0.430 nan 8.310 nan 0.000 0.432 354 D N 1.028 121.468 120.400 0.066 0.000 2.856 354 D HA 0.244 4.892 4.640 0.014 0.000 0.283 354 D C 0.411 176.835 176.300 0.206 0.000 1.051 354 D CA 1.009 55.094 54.000 0.141 0.000 0.965 354 D CB 0.168 41.089 40.800 0.202 0.000 1.201 354 D HN 0.649 nan 8.370 nan 0.000 0.474 355 Y N 0.147 120.440 120.300 -0.012 0.000 2.876 355 Y HA 0.695 5.253 4.550 0.014 0.000 0.317 355 Y C -1.801 174.092 175.900 -0.011 0.000 1.369 355 Y CA -1.464 56.630 58.100 -0.009 0.000 1.101 355 Y CB 0.645 39.100 38.460 -0.009 0.000 1.346 355 Y HN -0.355 nan 8.280 nan 0.000 0.505 356 D N -0.730 119.528 120.400 -0.236 0.000 2.738 356 D HA 0.424 5.072 4.640 0.014 0.000 0.237 356 D C -0.827 175.367 176.300 -0.177 0.000 1.123 356 D CA -0.811 53.004 54.000 -0.309 0.000 0.856 356 D CB 1.906 42.639 40.800 -0.112 0.000 1.552 356 D HN 0.512 nan 8.370 nan 0.000 0.480 357 R N 0.826 121.204 120.500 -0.203 0.000 4.160 357 R HA 0.118 4.467 4.340 0.014 0.000 0.216 357 R C 0.096 176.403 176.300 0.012 0.000 2.009 357 R CA 0.236 56.323 56.100 -0.022 0.000 1.664 357 R CB -0.271 30.004 30.300 -0.042 0.000 1.216 357 R HN 0.232 nan 8.270 nan 0.000 0.648 358 S N -1.099 114.615 115.700 0.025 0.000 2.589 358 S HA -0.008 4.471 4.470 0.014 0.000 0.235 358 S C 0.788 175.413 174.600 0.042 0.000 1.051 358 S CA -0.000 58.213 58.200 0.021 0.000 0.978 358 S CB 1.284 64.486 63.200 0.003 0.000 0.929 358 S HN 0.471 nan 8.310 nan 0.000 0.523 359 T N -0.682 113.919 114.554 0.077 0.000 3.866 359 T HA 0.499 4.857 4.350 0.014 0.000 0.241 359 T C -0.572 174.186 174.700 0.096 0.000 1.017 359 T CA -0.402 61.742 62.100 0.072 0.000 1.300 359 T CB 0.492 69.397 68.868 0.061 0.000 0.968 359 T HN -0.013 nan 8.240 nan 0.000 0.595 360 S N 0.461 116.222 115.700 0.102 0.000 2.614 360 S HA 0.425 4.904 4.470 0.014 0.000 0.275 360 S C -0.026 174.595 174.600 0.035 0.000 1.161 360 S CA -0.723 57.518 58.200 0.069 0.000 0.969 360 S CB 0.890 64.180 63.200 0.151 0.000 1.059 360 S HN 0.477 nan 8.310 nan 0.000 0.482 361 N N 3.392 122.089 118.700 -0.006 0.000 2.461 361 N HA 0.238 4.986 4.740 0.014 0.000 0.188 361 N C -0.225 175.272 175.510 -0.022 0.000 1.134 361 N CA 0.274 53.316 53.050 -0.013 0.000 0.878 361 N CB 0.060 38.531 38.487 -0.026 0.000 0.972 361 N HN 0.562 nan 8.380 nan 0.000 0.456 362 I N 1.194 121.748 120.570 -0.027 0.000 2.308 362 I HA 0.020 4.198 4.170 0.014 0.000 0.293 362 I C -0.089 176.032 176.117 0.006 0.000 1.078 362 I CA -0.525 60.755 61.300 -0.033 0.000 1.292 362 I CB 0.377 38.331 38.000 -0.077 0.000 1.423 362 I HN 0.020 nan 8.210 nan 0.000 0.493 363 D N 9.265 129.663 120.400 -0.002 0.000 2.346 363 D HA 0.127 4.776 4.640 0.014 0.000 0.260 363 D C -1.551 174.757 176.300 0.012 0.000 1.252 363 D CA -1.467 52.538 54.000 0.008 0.000 0.895 363 D CB 1.232 42.031 40.800 -0.003 0.000 1.097 363 D HN 0.210 nan 8.370 nan 0.000 0.489 364 P HA -0.212 nan 4.420 nan 0.000 0.213 364 P C 1.589 178.897 177.300 0.012 0.000 1.176 364 P CA 1.089 64.207 63.100 0.030 0.000 0.919 364 P CB 0.124 31.846 31.700 0.037 0.000 0.791 365 L N -0.945 120.283 121.223 0.008 0.000 1.978 365 L HA -0.203 4.145 4.340 0.014 0.000 0.218 365 L C 1.389 178.258 176.870 -0.000 0.000 1.075 365 L CA 1.553 56.395 54.840 0.003 0.000 0.767 365 L CB -1.061 40.999 42.059 0.002 0.000 0.890 365 L HN -0.005 nan 8.230 nan 0.000 0.434 366 K N 0.362 120.760 120.400 -0.002 0.000 3.216 366 K HA 0.032 4.360 4.320 0.014 0.000 0.277 366 K C 0.949 177.542 176.600 -0.012 0.000 1.246 366 K CA 0.142 56.425 56.287 -0.006 0.000 1.227 366 K CB -0.091 32.406 32.500 -0.006 0.000 1.487 366 K HN 0.122 nan 8.250 nan 0.000 0.341 367 T N -0.471 114.076 114.554 -0.012 0.000 3.272 367 T HA 0.175 4.533 4.350 0.014 0.000 0.250 367 T C 1.267 175.949 174.700 -0.030 0.000 1.082 367 T CA 0.420 62.506 62.100 -0.022 0.000 0.968 367 T CB 0.031 68.891 68.868 -0.014 0.000 1.015 367 T HN 0.376 nan 8.240 nan 0.000 0.563 368 A N 0.330 123.137 122.820 -0.023 0.000 2.014 368 A HA 0.196 4.525 4.320 0.014 0.000 0.210 368 A C 1.983 179.555 177.584 -0.021 0.000 1.188 368 A CA 0.434 52.457 52.037 -0.024 0.000 0.731 368 A CB 0.068 19.060 19.000 -0.012 0.000 0.858 368 A HN 0.472 nan 8.150 nan 0.000 0.464 369 D N 0.349 120.740 120.400 -0.015 0.000 2.075 369 D HA -0.140 4.508 4.640 0.014 0.000 0.196 369 D C 1.862 178.138 176.300 -0.040 0.000 0.985 369 D CA 1.420 55.416 54.000 -0.006 0.000 0.834 369 D CB -0.696 40.103 40.800 -0.001 0.000 0.987 369 D HN 0.307 nan 8.370 nan 0.000 0.452 370 L N 1.075 122.262 121.223 -0.060 0.000 2.197 370 L HA -0.181 4.167 4.340 0.014 0.000 0.215 370 L C 1.892 178.696 176.870 -0.110 0.000 1.095 370 L CA 1.443 56.228 54.840 -0.092 0.000 0.764 370 L CB -0.730 41.280 42.059 -0.082 0.000 0.897 370 L HN -0.015 nan 8.230 nan 0.000 0.436 371 A N -0.469 122.294 122.820 -0.094 0.000 1.824 371 A HA -0.228 4.100 4.320 0.014 0.000 0.215 371 A C 2.241 179.786 177.584 -0.065 0.000 1.244 371 A CA 1.269 53.235 52.037 -0.118 0.000 0.604 371 A CB -1.108 17.825 19.000 -0.112 0.000 0.900 371 A HN 0.529 nan 8.150 nan 0.000 0.455 372 E N -0.194 120.000 120.200 -0.009 0.000 2.208 372 E HA -0.305 4.053 4.350 0.014 0.000 0.202 372 E C 1.986 178.619 176.600 0.055 0.000 1.014 372 E CA 1.872 58.331 56.400 0.098 0.000 0.819 372 E CB -0.121 29.644 29.700 0.109 0.000 0.735 372 E HN 0.565 nan 8.360 nan 0.000 0.469 373 K N 0.043 120.385 120.400 -0.098 0.000 1.969 373 K HA -0.168 4.160 4.320 0.014 0.000 0.216 373 K C 2.290 178.703 176.600 -0.312 0.000 1.048 373 K CA 1.770 57.823 56.287 -0.389 0.000 0.948 373 K CB -0.201 32.050 32.500 -0.415 0.000 0.726 373 K HN 0.164 nan 8.250 nan 0.000 0.442 374 L N 0.029 121.146 121.223 -0.176 0.000 2.042 374 L HA -0.210 4.138 4.340 0.014 0.000 0.210 374 L C 2.468 179.332 176.870 -0.009 0.000 1.076 374 L CA 1.142 55.929 54.840 -0.089 0.000 0.749 374 L CB -0.519 41.482 42.059 -0.096 0.000 0.893 374 L HN 0.240 nan 8.230 nan 0.000 0.432 375 F N 0.942 120.813 119.950 -0.132 0.000 2.126 375 F HA -0.222 4.314 4.527 0.014 0.000 0.299 375 F C 2.504 178.294 175.800 -0.017 0.000 1.096 375 F CA 1.583 59.545 58.000 -0.064 0.000 1.255 375 F CB -0.159 38.796 39.000 -0.074 0.000 0.997 375 F HN -0.125 nan 8.300 nan 0.000 0.479 376 K N 0.529 120.848 120.400 -0.135 0.000 1.991 376 K HA -0.073 4.255 4.320 0.014 0.000 0.207 376 K C 2.335 178.845 176.600 -0.149 0.000 1.045 376 K CA 1.446 57.633 56.287 -0.166 0.000 0.937 376 K CB -1.086 31.455 32.500 0.069 0.000 0.720 376 K HN 0.345 nan 8.250 nan 0.000 0.438 377 L N 1.821 122.947 121.223 -0.162 0.000 1.997 377 L HA -0.291 4.058 4.340 0.014 0.000 0.216 377 L C 2.683 179.538 176.870 -0.026 0.000 1.074 377 L CA 1.996 56.715 54.840 -0.202 0.000 0.763 377 L CB -0.916 40.952 42.059 -0.319 0.000 0.890 377 L HN 0.291 nan 8.230 nan 0.000 0.434 378 S N 0.163 115.885 115.700 0.037 0.000 2.392 378 S HA -0.275 4.203 4.470 0.014 0.000 0.232 378 S C 1.892 176.498 174.600 0.009 0.000 1.041 378 S CA 1.575 59.822 58.200 0.078 0.000 1.026 378 S CB -0.495 62.737 63.200 0.053 0.000 0.845 378 S HN 0.486 nan 8.310 nan 0.000 0.465 379 R N 0.775 121.217 120.500 -0.096 0.000 2.312 379 R HA 0.332 4.681 4.340 0.014 0.000 0.205 379 R C 1.331 177.602 176.300 -0.047 0.000 0.904 379 R CA 0.359 56.401 56.100 -0.096 0.000 1.052 379 R CB -0.106 30.068 30.300 -0.210 0.000 1.014 379 R HN 0.574 nan 8.270 nan 0.000 0.503 380 G N 2.139 110.913 108.800 -0.042 0.000 2.212 380 G HA2 -0.289 3.679 3.960 0.014 0.000 0.255 380 G HA3 -0.289 3.679 3.960 0.014 0.000 0.255 380 G C 0.131 175.019 174.900 -0.021 0.000 1.062 380 G CA -0.157 44.927 45.100 -0.027 0.000 0.815 380 G HN 0.339 nan 8.290 nan 0.000 0.497 381 R N -0.822 119.663 120.500 -0.024 0.000 2.698 381 R HA 0.194 4.542 4.340 0.014 0.000 0.422 381 R C -0.436 175.900 176.300 0.060 0.000 1.073 381 R CA -0.599 55.502 56.100 0.001 0.000 1.054 381 R CB 0.591 30.876 30.300 -0.024 0.000 1.373 381 R HN 0.290 nan 8.270 nan 0.000 0.593 382 Y N 0.970 121.219 120.300 -0.086 0.000 2.802 382 Y HA 0.361 4.920 4.550 0.014 0.000 0.330 382 Y C 0.454 176.344 175.900 -0.017 0.000 1.193 382 Y CA -1.329 56.733 58.100 -0.064 0.000 1.427 382 Y CB 0.492 38.882 38.460 -0.118 0.000 1.357 382 Y HN 0.176 nan 8.280 nan 0.000 0.501 383 G N 6.378 115.071 108.800 -0.177 0.000 2.389 383 G HA2 0.330 4.299 3.960 0.014 0.000 0.287 383 G HA3 0.330 4.299 3.960 0.014 0.000 0.287 383 G C -0.680 174.156 174.900 -0.107 0.000 1.126 383 G CA -0.459 44.588 45.100 -0.089 0.000 1.073 383 G HN 0.605 nan 8.290 nan 0.000 0.429 384 L N 5.624 126.699 121.223 -0.248 0.000 2.272 384 L HA 0.346 4.694 4.340 0.014 0.000 0.289 384 L C -1.679 174.934 176.870 -0.427 0.000 1.032 384 L CA -2.093 52.532 54.840 -0.358 0.000 0.810 384 L CB 2.377 44.249 42.059 -0.312 0.000 1.205 384 L HN 0.381 nan 8.230 nan 0.000 0.422 385 P HA 0.073 nan 4.420 nan 0.000 0.271 385 P C -0.714 176.307 177.300 -0.465 0.000 1.216 385 P CA -0.536 61.983 63.100 -0.968 0.000 0.771 385 P CB 0.945 31.804 31.700 -1.403 0.000 0.864 386 L N 2.782 123.813 121.223 -0.320 0.000 2.461 386 L HA 0.241 4.589 4.340 0.014 0.000 0.272 386 L C 1.212 177.978 176.870 -0.173 0.000 1.197 386 L CA 1.353 56.056 54.840 -0.227 0.000 0.836 386 L CB -0.216 41.761 42.059 -0.138 0.000 1.105 386 L HN 0.598 nan 8.230 nan 0.000 0.477 387 S N -0.288 115.341 115.700 -0.119 0.000 2.570 387 S HA 0.652 5.130 4.470 0.014 0.000 0.270 387 S C -0.798 173.786 174.600 -0.027 0.000 1.149 387 S CA -1.026 57.128 58.200 -0.076 0.000 0.837 387 S CB 1.273 64.421 63.200 -0.088 0.000 1.124 387 S HN 0.357 nan 8.310 nan 0.000 0.465 388 S N 1.227 116.919 115.700 -0.013 0.000 2.565 388 S HA 0.424 4.903 4.470 0.014 0.000 0.274 388 S C 0.313 174.929 174.600 0.027 0.000 1.309 388 S CA -0.778 57.433 58.200 0.017 0.000 1.043 388 S CB 0.498 63.709 63.200 0.018 0.000 0.939 388 S HN 0.719 nan 8.310 nan 0.000 0.504 389 R N 3.299 123.834 120.500 0.058 0.000 2.522 389 R HA 0.079 4.428 4.340 0.014 0.000 0.284 389 R C -2.115 174.213 176.300 0.046 0.000 1.032 389 R CA -1.037 55.104 56.100 0.069 0.000 1.049 389 R CB -0.065 30.293 30.300 0.097 0.000 0.956 389 R HN 0.372 nan 8.270 nan 0.000 0.422 390 P HA -0.090 nan 4.420 nan 0.000 0.266 390 P C -0.004 177.299 177.300 0.004 0.000 1.195 390 P CA -0.174 62.927 63.100 0.002 0.000 0.768 390 P CB 0.719 32.427 31.700 0.013 0.000 0.838 391 V N 4.378 124.251 119.914 -0.068 0.000 2.872 391 V HA -0.121 4.007 4.120 0.014 0.000 0.302 391 V C 0.637 176.755 176.094 0.039 0.000 1.166 391 V CA 0.093 62.339 62.300 -0.091 0.000 1.298 391 V CB 0.782 32.507 31.823 -0.165 0.000 0.894 391 V HN 0.470 nan 8.190 nan 0.000 0.509 392 V N 8.030 127.998 119.914 0.091 0.000 2.655 392 V HA 0.214 4.342 4.120 0.014 0.000 0.300 392 V C 1.214 177.425 176.094 0.195 0.000 1.044 392 V CA 0.071 62.437 62.300 0.111 0.000 1.095 392 V CB 1.175 33.033 31.823 0.059 0.000 0.952 392 V HN 1.078 nan 8.190 nan 0.000 0.485 393 K N 3.478 124.009 120.400 0.218 0.000 2.242 393 K HA 0.204 4.532 4.320 0.014 0.000 0.200 393 K C 0.576 177.367 176.600 0.317 0.000 1.050 393 K CA 1.018 57.454 56.287 0.249 0.000 0.981 393 K CB 0.371 32.954 32.500 0.138 0.000 0.795 393 K HN 0.896 nan 8.250 nan 0.000 0.477 394 S N -0.958 114.934 115.700 0.321 0.000 2.643 394 S HA 0.674 5.153 4.470 0.014 0.000 0.270 394 S C -0.926 173.851 174.600 0.296 0.000 1.166 394 S CA -0.973 57.398 58.200 0.285 0.000 0.815 394 S CB 2.087 65.354 63.200 0.112 0.000 1.139 394 S HN -0.030 nan 8.310 nan 0.000 0.472 395 M N 1.541 121.272 119.600 0.218 0.000 2.234 395 M HA 0.392 4.881 4.480 0.014 0.000 0.267 395 M C -1.464 174.882 176.300 0.075 0.000 1.022 395 M CA -0.211 55.191 55.300 0.171 0.000 0.993 395 M CB 2.183 34.934 32.600 0.253 0.000 1.836 395 M HN 0.903 nan 8.290 nan 0.000 0.479 396 M N 2.519 122.141 119.600 0.037 0.000 2.294 396 M HA 0.526 5.014 4.480 0.014 0.000 0.335 396 M C -0.972 175.293 176.300 -0.058 0.000 1.079 396 M CA 0.068 55.348 55.300 -0.033 0.000 0.982 396 M CB 1.828 34.406 32.600 -0.037 0.000 1.651 396 M HN 0.538 nan 8.290 nan 0.000 0.437 397 S N 4.161 119.760 115.700 -0.170 0.000 2.406 397 S HA 0.370 4.849 4.470 0.014 0.000 0.224 397 S C -0.797 173.453 174.600 -0.583 0.000 1.426 397 S CA -0.774 57.311 58.200 -0.192 0.000 1.179 397 S CB -0.039 63.126 63.200 -0.058 0.000 1.042 397 S HN 0.932 nan 8.310 nan 0.000 0.479 398 N N 2.549 121.072 118.700 -0.295 0.000 2.448 398 N HA 0.630 5.378 4.740 0.014 0.000 0.274 398 N C -0.968 174.521 175.510 -0.034 0.000 1.239 398 N CA -0.460 52.413 53.050 -0.294 0.000 0.982 398 N CB 0.703 39.109 38.487 -0.135 0.000 1.199 398 N HN 0.283 nan 8.380 nan 0.000 0.576 399 K N 0.740 121.117 120.400 -0.039 0.000 2.664 399 K HA 0.285 4.614 4.320 0.014 0.000 0.298 399 K C -2.138 174.372 176.600 -0.150 0.000 1.152 399 K CA -0.280 55.980 56.287 -0.046 0.000 1.038 399 K CB -0.229 32.201 32.500 -0.117 0.000 1.342 399 K HN 0.648 nan 8.250 nan 0.000 0.496 400 N N 4.323 122.964 118.700 -0.097 0.000 2.421 400 N HA 0.207 4.955 4.740 0.014 0.000 0.260 400 N C -0.353 175.071 175.510 -0.143 0.000 1.173 400 N CA -0.081 52.916 53.050 -0.088 0.000 0.960 400 N CB 0.179 38.646 38.487 -0.034 0.000 1.273 400 N HN 0.437 nan 8.380 nan 0.000 0.497 401 L N 2.045 123.152 121.223 -0.195 0.000 2.467 401 L HA 0.319 4.667 4.340 0.014 0.000 0.270 401 L C 1.019 177.817 176.870 -0.120 0.000 1.205 401 L CA 0.089 54.798 54.840 -0.217 0.000 0.828 401 L CB 0.439 42.345 42.059 -0.254 0.000 1.101 401 L HN 0.408 nan 8.230 nan 0.000 0.479 402 R N 0.425 120.862 120.500 -0.104 0.000 2.781 402 R HA 0.671 5.019 4.340 0.014 0.000 0.269 402 R C -0.314 175.956 176.300 -0.050 0.000 1.025 402 R CA -0.405 55.657 56.100 -0.064 0.000 0.914 402 R CB 1.827 32.088 30.300 -0.065 0.000 1.236 402 R HN 0.820 nan 8.270 nan 0.000 0.465 403 G N 1.083 109.863 108.800 -0.035 0.000 2.750 403 G HA2 -0.311 3.658 3.960 0.014 0.000 0.228 403 G HA3 -0.311 3.658 3.960 0.014 0.000 0.228 403 G C -0.265 174.620 174.900 -0.025 0.000 1.367 403 G CA 0.178 45.264 45.100 -0.024 0.000 0.871 403 G HN 0.575 nan 8.290 nan 0.000 0.560 404 K N -0.129 120.260 120.400 -0.018 0.000 2.500 404 K HA 0.398 4.726 4.320 0.014 0.000 0.206 404 K C 2.245 178.836 176.600 -0.015 0.000 1.034 404 K CA 0.920 57.196 56.287 -0.019 0.000 1.179 404 K CB -0.306 32.183 32.500 -0.017 0.000 0.884 404 K HN 0.555 nan 8.250 nan 0.000 0.493 405 S N 0.305 116.005 115.700 0.001 0.000 2.492 405 S HA -0.225 4.253 4.470 0.014 0.000 0.234 405 S C 0.727 175.343 174.600 0.028 0.000 1.050 405 S CA 1.255 59.476 58.200 0.035 0.000 1.203 405 S CB -0.351 62.910 63.200 0.101 0.000 1.161 405 S HN 0.571 nan 8.310 nan 0.000 0.417 406 C N 2.818 122.143 119.300 0.042 0.000 2.727 406 C HA 0.214 4.682 4.460 0.014 0.000 0.384 406 C C 1.387 176.329 174.990 -0.081 0.000 1.256 406 C CA -0.384 58.646 59.018 0.020 0.000 1.410 406 C CB -2.066 25.691 27.740 0.028 0.000 2.120 406 C HN 0.574 nan 8.230 nan 0.000 0.590 407 N N 0.807 119.371 118.700 -0.226 0.000 2.612 407 N HA 0.039 4.787 4.740 0.014 0.000 0.224 407 N C 0.964 175.875 175.510 -0.998 0.000 1.051 407 N CA 0.424 53.191 53.050 -0.470 0.000 0.889 407 N CB -0.017 38.330 38.487 -0.234 0.000 1.449 407 N HN 0.667 nan 8.380 nan 0.000 0.442 408 S N 0.282 115.663 115.700 -0.532 0.000 2.694 408 S HA 0.369 4.848 4.470 0.014 0.000 0.278 408 S C 1.211 175.652 174.600 -0.265 0.000 1.152 408 S CA -0.677 57.273 58.200 -0.416 0.000 1.010 408 S CB 1.120 64.210 63.200 -0.183 0.000 1.104 408 S HN 0.151 nan 8.310 nan 0.000 0.547 409 I N 0.598 121.130 120.570 -0.063 0.000 3.030 409 I HA -0.010 4.168 4.170 0.014 0.000 0.270 409 I C 1.891 178.035 176.117 0.045 0.000 1.211 409 I CA 0.629 61.974 61.300 0.075 0.000 1.479 409 I CB -0.013 38.057 38.000 0.117 0.000 1.105 409 I HN 0.655 nan 8.210 nan 0.000 0.447 410 V N -1.738 118.174 119.914 -0.003 0.000 2.970 410 V HA -0.138 3.991 4.120 0.014 0.000 0.260 410 V C 1.596 177.679 176.094 -0.018 0.000 1.100 410 V CA 1.757 64.050 62.300 -0.012 0.000 1.122 410 V CB -0.696 31.108 31.823 -0.030 0.000 0.721 410 V HN 0.287 nan 8.190 nan 0.000 0.483 411 D N 0.100 120.497 120.400 -0.005 0.000 2.149 411 D HA -0.010 4.638 4.640 0.014 0.000 0.206 411 D C 2.186 178.580 176.300 0.158 0.000 0.967 411 D CA 1.638 55.658 54.000 0.034 0.000 0.848 411 D CB -0.489 40.336 40.800 0.041 0.000 0.998 411 D HN 0.556 nan 8.370 nan 0.000 0.474 412 C N 0.823 120.227 119.300 0.173 0.000 2.413 412 C HA -0.092 4.376 4.460 0.014 0.000 0.277 412 C C 2.806 177.905 174.990 0.182 0.000 1.228 412 C CA 0.184 59.344 59.018 0.236 0.000 1.731 412 C CB -1.006 26.860 27.740 0.211 0.000 2.042 412 C HN 0.338 nan 8.230 nan 0.000 0.468 413 I N 1.070 121.701 120.570 0.102 0.000 2.248 413 I HA -0.228 3.950 4.170 0.014 0.000 0.248 413 I C 2.448 178.551 176.117 -0.024 0.000 1.107 413 I CA 1.540 62.868 61.300 0.047 0.000 1.373 413 I CB -0.482 37.534 38.000 0.026 0.000 1.055 413 I HN 0.308 nan 8.210 nan 0.000 0.418 414 S N -0.687 114.971 115.700 -0.070 0.000 2.423 414 S HA -0.166 4.312 4.470 0.014 0.000 0.231 414 S C 1.425 175.793 174.600 -0.387 0.000 1.014 414 S CA 1.156 59.217 58.200 -0.231 0.000 0.965 414 S CB -0.239 62.782 63.200 -0.300 0.000 0.785 414 S HN 0.492 nan 8.310 nan 0.000 0.495 415 W N 0.980 122.132 121.300 -0.247 0.000 2.704 415 W HA 0.338 5.005 4.660 0.013 0.000 0.266 415 W C 1.622 177.685 176.519 -0.760 0.000 1.266 415 W CA -0.266 56.759 57.345 -0.532 0.000 1.377 415 W CB -0.193 28.992 29.460 -0.459 0.000 1.082 415 W HN 0.175 nan 8.180 nan 0.000 0.608 416 L N 0.246 121.423 121.223 -0.077 0.000 2.141 416 L HA -0.162 4.186 4.340 0.014 0.000 0.209 416 L C 2.058 178.906 176.870 -0.036 0.000 1.094 416 L CA 1.295 56.177 54.840 0.071 0.000 0.763 416 L CB -0.612 41.525 42.059 0.131 0.000 0.908 416 L HN 0.078 nan 8.230 nan 0.000 0.437 417 E N -0.194 119.933 120.200 -0.122 0.000 2.031 417 E HA -0.186 4.172 4.350 0.014 0.000 0.193 417 E C 2.261 178.772 176.600 -0.148 0.000 0.994 417 E CA 1.338 57.668 56.400 -0.116 0.000 0.800 417 E CB -0.158 29.464 29.700 -0.129 0.000 0.752 417 E HN 0.215 nan 8.360 nan 0.000 0.447 418 V N 1.373 121.118 119.914 -0.281 0.000 2.220 418 V HA -0.313 3.816 4.120 0.014 0.000 0.250 418 V C 2.145 178.030 176.094 -0.348 0.000 1.056 418 V CA 2.117 64.186 62.300 -0.384 0.000 1.016 418 V CB -0.770 30.771 31.823 -0.469 0.000 0.639 418 V HN 0.163 nan 8.190 nan 0.000 0.446 419 F N -0.349 119.530 119.950 -0.119 0.000 2.063 419 F HA -0.270 4.265 4.527 0.013 0.000 0.298 419 F C 2.733 178.477 175.800 -0.093 0.000 1.109 419 F CA 1.420 59.359 58.000 -0.102 0.000 1.212 419 F CB -1.908 37.083 39.000 -0.015 0.000 0.973 419 F HN 0.157 nan 8.300 nan 0.000 0.480 420 C N 0.017 119.393 119.300 0.125 0.000 2.403 420 C HA -0.190 4.279 4.460 0.014 0.000 0.277 420 C C 3.095 178.116 174.990 0.051 0.000 1.248 420 C CA 1.004 60.062 59.018 0.067 0.000 1.762 420 C CB -1.636 26.117 27.740 0.021 0.000 2.014 420 C HN 0.548 nan 8.230 nan 0.000 0.486 421 A N -0.337 122.494 122.820 0.018 0.000 1.840 421 A HA -0.196 4.133 4.320 0.014 0.000 0.214 421 A C 2.150 179.813 177.584 0.132 0.000 1.198 421 A CA 1.655 53.754 52.037 0.103 0.000 0.608 421 A CB -0.840 18.283 19.000 0.205 0.000 0.839 421 A HN 0.663 nan 8.150 nan 0.000 0.443 422 E N -0.230 119.943 120.200 -0.045 0.000 2.130 422 E HA -0.197 4.162 4.350 0.014 0.000 0.196 422 E C 1.921 178.589 176.600 0.114 0.000 0.998 422 E CA 1.287 57.722 56.400 0.059 0.000 0.806 422 E CB -0.197 29.437 29.700 -0.108 0.000 0.738 422 E HN 0.621 nan 8.360 nan 0.000 0.459 423 L N -0.086 121.194 121.223 0.096 0.000 2.156 423 L HA -0.072 4.276 4.340 0.014 0.000 0.208 423 L C 1.944 178.890 176.870 0.127 0.000 1.095 423 L CA 0.980 55.889 54.840 0.114 0.000 0.770 423 L CB 0.002 42.126 42.059 0.109 0.000 0.914 423 L HN 0.046 nan 8.230 nan 0.000 0.439 424 T N -1.805 112.822 114.554 0.123 0.000 3.324 424 T HA -0.011 4.347 4.350 0.014 0.000 0.250 424 T C 1.505 176.287 174.700 0.136 0.000 1.059 424 T CA 0.655 62.828 62.100 0.121 0.000 0.951 424 T CB 0.075 69.001 68.868 0.097 0.000 1.030 424 T HN 0.220 nan 8.240 nan 0.000 0.576 425 S N 0.209 115.999 115.700 0.149 0.000 2.649 425 S HA 0.198 4.677 4.470 0.014 0.000 0.246 425 S C 1.547 176.218 174.600 0.117 0.000 1.057 425 S CA -0.487 57.812 58.200 0.165 0.000 1.051 425 S CB 0.219 63.570 63.200 0.251 0.000 1.018 425 S HN 0.367 nan 8.310 nan 0.000 0.569 426 R N 0.275 120.834 120.500 0.099 0.000 2.365 426 R HA 0.411 4.759 4.340 0.014 0.000 0.223 426 R C 1.215 177.528 176.300 0.023 0.000 0.899 426 R CA -0.009 56.128 56.100 0.061 0.000 1.059 426 R CB 0.160 30.505 30.300 0.075 0.000 1.086 426 R HN 0.326 nan 8.270 nan 0.000 0.522 427 I N 1.315 121.916 120.570 0.051 0.000 2.480 427 I HA -0.104 4.075 4.170 0.014 0.000 0.251 427 I C 1.966 178.082 176.117 -0.002 0.000 1.124 427 I CA 1.439 62.757 61.300 0.030 0.000 1.444 427 I CB -0.488 37.576 38.000 0.107 0.000 1.098 427 I HN 0.211 nan 8.210 nan 0.000 0.428 428 Q N 0.181 119.998 119.800 0.028 0.000 2.049 428 Q HA -0.232 4.117 4.340 0.014 0.000 0.198 428 Q C 1.684 177.672 176.000 -0.020 0.000 0.971 428 Q CA 1.738 57.554 55.803 0.021 0.000 0.833 428 Q CB -0.233 28.538 28.738 0.055 0.000 0.896 428 Q HN 0.377 nan 8.270 nan 0.000 0.434 429 D N 0.623 121.013 120.400 -0.017 0.000 2.265 429 D HA -0.128 4.520 4.640 0.014 0.000 0.208 429 D C 1.646 177.859 176.300 -0.146 0.000 0.977 429 D CA 0.741 54.714 54.000 -0.045 0.000 0.871 429 D CB 0.056 40.848 40.800 -0.013 0.000 0.925 429 D HN 0.132 nan 8.370 nan 0.000 0.485 430 L N 0.014 121.117 121.223 -0.201 0.000 2.162 430 L HA -0.011 4.337 4.340 0.014 0.000 0.205 430 L C 2.276 178.867 176.870 -0.465 0.000 1.086 430 L CA 0.770 55.349 54.840 -0.436 0.000 0.778 430 L CB -0.317 41.511 42.059 -0.386 0.000 0.928 430 L HN 0.149 nan 8.230 nan 0.000 0.446 431 E N -0.090 119.988 120.200 -0.203 0.000 2.051 431 E HA -0.262 4.096 4.350 0.014 0.000 0.192 431 E C 2.081 178.625 176.600 -0.093 0.000 0.991 431 E CA 1.088 57.428 56.400 -0.100 0.000 0.799 431 E CB -0.081 29.604 29.700 -0.025 0.000 0.748 431 E HN 0.546 nan 8.360 nan 0.000 0.449 432 Q N 0.387 120.134 119.800 -0.088 0.000 2.170 432 Q HA -0.202 4.146 4.340 0.014 0.000 0.203 432 Q C 2.085 178.043 176.000 -0.070 0.000 0.976 432 Q CA 1.103 56.875 55.803 -0.051 0.000 0.858 432 Q CB -0.048 28.674 28.738 -0.026 0.000 0.907 432 Q HN 0.327 nan 8.270 nan 0.000 0.433 433 E N -0.291 119.801 120.200 -0.180 0.000 2.107 433 E HA -0.155 4.203 4.350 0.014 0.000 0.191 433 E C 0.715 177.301 176.600 -0.024 0.000 0.982 433 E CA 0.795 57.096 56.400 -0.165 0.000 0.809 433 E CB 0.234 29.749 29.700 -0.309 0.000 0.756 433 E HN 0.359 nan 8.360 nan 0.000 0.459 434 Y N -0.292 120.008 120.300 -0.001 0.000 2.458 434 Y HA 0.252 4.810 4.550 0.014 0.000 0.256 434 Y C 0.688 176.589 175.900 0.002 0.000 1.159 434 Y CA -0.036 58.062 58.100 -0.003 0.000 1.261 434 Y CB -0.512 37.939 38.460 -0.015 0.000 1.119 434 Y HN 0.009 nan 8.280 nan 0.000 0.524 435 N N 1.534 120.296 118.700 0.104 0.000 2.696 435 N HA -0.249 4.499 4.740 0.014 0.000 0.249 435 N C -0.608 174.950 175.510 0.080 0.000 1.090 435 N CA 1.138 54.229 53.050 0.068 0.000 0.716 435 N CB -0.752 37.771 38.487 0.061 0.000 1.020 435 N HN 0.653 nan 8.380 nan 0.000 0.548 436 K N -0.897 119.568 120.400 0.109 0.000 2.422 436 K HA 0.468 4.796 4.320 0.014 0.000 0.251 436 K C -0.421 176.230 176.600 0.085 0.000 0.933 436 K CA -1.079 55.267 56.287 0.099 0.000 0.798 436 K CB 1.459 34.034 32.500 0.124 0.000 1.238 436 K HN -0.104 nan 8.250 nan 0.000 0.428 437 I N 2.897 123.503 120.570 0.059 0.000 2.648 437 I HA 0.073 4.252 4.170 0.014 0.000 0.284 437 I C -0.181 175.974 176.117 0.063 0.000 1.153 437 I CA -0.214 61.114 61.300 0.047 0.000 1.426 437 I CB 1.031 39.048 38.000 0.029 0.000 1.381 437 I HN 0.452 nan 8.210 nan 0.000 0.571 438 V N 7.328 127.279 119.914 0.061 0.000 2.709 438 V HA 0.558 4.686 4.120 0.014 0.000 0.308 438 V C -0.230 175.935 176.094 0.119 0.000 1.062 438 V CA -0.695 61.659 62.300 0.090 0.000 0.901 438 V CB 2.648 34.498 31.823 0.044 0.000 1.003 438 V HN 0.569 nan 8.190 nan 0.000 0.425 439 I N 2.587 123.269 120.570 0.187 0.000 2.656 439 I HA 0.697 4.876 4.170 0.014 0.000 0.292 439 I C -3.175 173.149 176.117 0.345 0.000 1.144 439 I CA -2.605 58.810 61.300 0.192 0.000 1.038 439 I CB 2.634 40.591 38.000 -0.071 0.000 1.244 439 I HN 0.407 nan 8.210 nan 0.000 0.420 440 P HA 0.428 nan 4.420 nan 0.000 0.287 440 P C -0.342 177.049 177.300 0.152 0.000 1.281 440 P CA -0.333 62.828 63.100 0.102 0.000 0.781 440 P CB 1.572 33.260 31.700 -0.021 0.000 0.903 441 R N 0.710 121.246 120.500 0.061 0.000 2.297 441 R HA 0.215 4.563 4.340 0.014 0.000 0.197 441 R C 0.811 177.111 176.300 -0.002 0.000 0.943 441 R CA 0.577 56.733 56.100 0.092 0.000 1.038 441 R CB -0.215 30.137 30.300 0.086 0.000 0.957 441 R HN 0.456 nan 8.270 nan 0.000 0.484 442 T N -0.937 113.574 114.554 -0.073 0.000 2.923 442 T HA 0.625 4.983 4.350 0.014 0.000 0.311 442 T C -1.677 172.945 174.700 -0.130 0.000 1.183 442 T CA -0.592 61.459 62.100 -0.082 0.000 1.020 442 T CB 1.229 70.061 68.868 -0.059 0.000 1.165 442 T HN -0.237 nan 8.240 nan 0.000 0.482 443 V N 3.754 123.582 119.914 -0.144 0.000 2.686 443 V HA 0.777 4.906 4.120 0.014 0.000 0.306 443 V C -0.283 175.678 176.094 -0.221 0.000 1.065 443 V CA -0.839 61.340 62.300 -0.201 0.000 0.894 443 V CB 2.043 33.702 31.823 -0.274 0.000 1.004 443 V HN 1.072 nan 8.190 nan 0.000 0.424 444 S N 4.667 120.289 115.700 -0.129 0.000 2.599 444 S HA 0.876 5.355 4.470 0.014 0.000 0.294 444 S C -1.031 173.556 174.600 -0.022 0.000 1.094 444 S CA -0.781 57.414 58.200 -0.008 0.000 0.931 444 S CB 2.231 65.463 63.200 0.054 0.000 1.093 444 S HN 0.538 nan 8.310 nan 0.000 0.488 445 I N 1.952 122.581 120.570 0.099 0.000 2.468 445 I HA 0.361 4.539 4.170 0.014 0.000 0.285 445 I C -0.526 175.656 176.117 0.110 0.000 1.039 445 I CA -0.338 61.010 61.300 0.080 0.000 1.074 445 I CB 2.198 40.273 38.000 0.127 0.000 1.228 445 I HN 0.652 nan 8.210 nan 0.000 0.436 446 S N 6.742 122.468 115.700 0.043 0.000 2.638 446 S HA 0.902 5.380 4.470 0.014 0.000 0.298 446 S C -0.690 173.932 174.600 0.036 0.000 1.111 446 S CA -0.664 57.568 58.200 0.053 0.000 1.027 446 S CB 2.167 65.378 63.200 0.018 0.000 1.064 446 S HN 0.495 nan 8.310 nan 0.000 0.525 447 L N -1.050 120.204 121.223 0.053 0.000 2.612 447 L HA 0.688 5.037 4.340 0.014 0.000 0.256 447 L C -1.559 175.311 176.870 -0.000 0.000 0.949 447 L CA -0.813 54.025 54.840 -0.004 0.000 0.867 447 L CB 1.519 43.553 42.059 -0.041 0.000 1.417 447 L HN 0.402 nan 8.230 nan 0.000 0.414 448 K N 1.329 121.695 120.400 -0.056 0.000 2.274 448 K HA 0.636 4.965 4.320 0.014 0.000 0.262 448 K C -0.064 176.428 176.600 -0.181 0.000 0.961 448 K CA -0.394 55.871 56.287 -0.036 0.000 0.833 448 K CB 2.017 34.542 32.500 0.041 0.000 1.102 448 K HN 0.936 nan 8.250 nan 0.000 0.436 449 T N -1.134 113.308 114.554 -0.187 0.000 2.801 449 T HA 0.101 4.459 4.350 0.014 0.000 0.324 449 T C 1.377 175.872 174.700 -0.341 0.000 1.088 449 T CA -0.232 61.676 62.100 -0.320 0.000 0.975 449 T CB 0.620 69.370 68.868 -0.196 0.000 1.316 449 T HN 0.590 nan 8.240 nan 0.000 0.533 450 K N 0.144 120.371 120.400 -0.289 0.000 2.026 450 K HA -0.101 4.228 4.320 0.014 0.000 0.208 450 K C 2.281 178.665 176.600 -0.361 0.000 1.048 450 K CA 1.596 57.698 56.287 -0.308 0.000 0.929 450 K CB -0.588 31.821 32.500 -0.152 0.000 0.713 450 K HN 0.693 nan 8.250 nan 0.000 0.439 451 S N -0.634 114.972 115.700 -0.158 0.000 2.720 451 S HA -0.066 4.412 4.470 0.014 0.000 0.222 451 S C -0.077 174.577 174.600 0.091 0.000 0.958 451 S CA 0.116 58.304 58.200 -0.020 0.000 0.943 451 S CB -0.690 62.531 63.200 0.035 0.000 0.779 451 S HN 0.467 nan 8.310 nan 0.000 0.526 452 Y N 0.338 120.636 120.300 -0.003 0.000 4.272 452 Y HA -0.223 4.335 4.550 0.013 0.000 0.232 452 Y C 0.781 176.689 175.900 0.014 0.000 1.149 452 Y CA 0.651 58.748 58.100 -0.005 0.000 1.961 452 Y CB -2.283 36.173 38.460 -0.008 0.000 1.611 452 Y HN 0.447 nan 8.280 nan 0.000 0.682 453 E N -0.216 120.060 120.200 0.126 0.000 2.855 453 E HA 0.561 4.919 4.350 0.014 0.000 0.259 453 E C -0.177 176.508 176.600 0.142 0.000 1.390 453 E CA -0.342 56.136 56.400 0.131 0.000 1.069 453 E CB 1.216 31.012 29.700 0.160 0.000 1.172 453 E HN -0.037 nan 8.360 nan 0.000 0.668 454 V N 1.526 121.520 119.914 0.133 0.000 2.567 454 V HA 0.195 4.323 4.120 0.014 0.000 0.298 454 V C -1.527 174.641 176.094 0.123 0.000 1.047 454 V CA -0.651 61.730 62.300 0.134 0.000 0.880 454 V CB 0.800 32.660 31.823 0.061 0.000 1.009 454 V HN 0.450 nan 8.190 nan 0.000 0.429 455 Y N 3.784 124.106 120.300 0.038 0.000 2.360 455 Y HA 0.809 5.368 4.550 0.014 0.000 0.337 455 Y C 0.348 176.282 175.900 0.056 0.000 1.039 455 Y CA -0.772 57.367 58.100 0.065 0.000 1.109 455 Y CB 1.823 40.368 38.460 0.142 0.000 1.201 455 Y HN 0.603 nan 8.280 nan 0.000 0.458 456 R N 3.028 123.624 120.500 0.160 0.000 2.522 456 R HA 0.419 4.768 4.340 0.014 0.000 0.273 456 R C -2.007 174.361 176.300 0.114 0.000 1.133 456 R CA -0.779 55.400 56.100 0.133 0.000 0.969 456 R CB 1.354 31.703 30.300 0.081 0.000 1.235 456 R HN 0.735 nan 8.270 nan 0.000 0.433 457 K N 2.430 122.937 120.400 0.178 0.000 2.397 457 K HA 0.426 4.755 4.320 0.014 0.000 0.253 457 K C -1.643 175.186 176.600 0.383 0.000 0.932 457 K CA -0.509 55.856 56.287 0.130 0.000 0.795 457 K CB 2.196 34.660 32.500 -0.061 0.000 1.159 457 K HN 0.498 nan 8.250 nan 0.000 0.424 458 S N 1.863 117.738 115.700 0.292 0.000 2.542 458 S HA 0.910 5.389 4.470 0.014 0.000 0.293 458 S C -0.900 173.950 174.600 0.416 0.000 1.089 458 S CA -0.273 58.171 58.200 0.406 0.000 0.961 458 S CB 1.634 64.930 63.200 0.161 0.000 1.062 458 S HN 0.891 nan 8.310 nan 0.000 0.483 459 G N 2.633 111.704 108.800 0.452 0.000 2.548 459 G HA2 0.592 4.560 3.960 0.014 0.000 0.301 459 G HA3 0.592 4.560 3.960 0.014 0.000 0.301 459 G C -3.454 171.548 174.900 0.170 0.000 1.349 459 G CA -0.825 44.484 45.100 0.348 0.000 0.792 459 G HN 0.560 nan 8.290 nan 0.000 0.481 460 P HA 0.486 nan 4.420 nan 0.000 0.278 460 P C -0.859 176.426 177.300 -0.025 0.000 1.266 460 P CA -0.464 62.654 63.100 0.030 0.000 0.807 460 P CB 2.256 33.977 31.700 0.035 0.000 1.094 461 V N 0.566 120.414 119.914 -0.111 0.000 2.444 461 V HA 0.612 4.740 4.120 0.014 0.000 0.294 461 V C -0.347 175.524 176.094 -0.371 0.000 1.022 461 V CA -0.855 61.292 62.300 -0.255 0.000 0.850 461 V CB 0.770 32.378 31.823 -0.358 0.000 0.992 461 V HN 0.768 nan 8.190 nan 0.000 0.426 462 A N 6.293 128.954 122.820 -0.266 0.000 2.409 462 A HA 0.650 4.978 4.320 0.014 0.000 0.262 462 A C -1.113 176.299 177.584 -0.285 0.000 1.113 462 A CA -0.034 51.893 52.037 -0.184 0.000 0.790 462 A CB 0.113 19.080 19.000 -0.054 0.000 1.046 462 A HN 0.877 nan 8.150 nan 0.000 0.496 463 Y N 1.910 122.249 120.300 0.066 0.000 2.478 463 Y HA 0.281 4.839 4.550 0.014 0.000 0.329 463 Y C 0.873 176.814 175.900 0.069 0.000 0.967 463 Y CA -0.879 57.269 58.100 0.080 0.000 1.255 463 Y CB 1.462 39.972 38.460 0.084 0.000 1.103 463 Y HN 0.709 nan 8.280 nan 0.000 0.497 464 K N 1.821 122.348 120.400 0.212 0.000 2.737 464 K HA 0.574 4.902 4.320 0.014 0.000 0.251 464 K C 0.619 177.291 176.600 0.119 0.000 1.280 464 K CA 0.285 56.652 56.287 0.133 0.000 1.219 464 K CB -0.157 32.398 32.500 0.093 0.000 1.587 464 K HN 0.808 nan 8.250 nan 0.000 0.279 465 G N 1.076 109.944 108.800 0.113 0.000 2.684 465 G HA2 0.004 3.973 3.960 0.014 0.000 0.107 465 G HA3 0.004 3.973 3.960 0.014 0.000 0.107 465 G C 0.237 175.157 174.900 0.034 0.000 1.201 465 G CA 0.116 45.244 45.100 0.046 0.000 1.113 465 G HN 0.467 nan 8.290 nan 0.000 0.356 466 I N -0.214 120.368 120.570 0.020 0.000 4.099 466 I HA 0.064 4.242 4.170 0.014 0.000 0.385 466 I C -1.081 174.984 176.117 -0.088 0.000 0.659 466 I CA 1.115 62.401 61.300 -0.023 0.000 1.300 466 I CB 0.050 38.037 38.000 -0.023 0.000 3.447 466 I HN 0.465 nan 8.210 nan 0.000 0.986 467 N N 0.387 119.043 118.700 -0.074 0.000 2.604 467 N HA 0.310 5.059 4.740 0.014 0.000 0.284 467 N C -1.002 174.564 175.510 0.094 0.000 1.716 467 N CA -0.464 52.548 53.050 -0.062 0.000 0.859 467 N CB -0.395 38.064 38.487 -0.048 0.000 1.403 467 N HN 0.252 nan 8.380 nan 0.000 0.501 468 F N 0.171 120.097 119.950 -0.040 0.000 2.671 468 F HA 0.537 5.072 4.527 0.014 0.000 0.373 468 F C 1.015 176.909 175.800 0.156 0.000 1.122 468 F CA -0.659 57.385 58.000 0.075 0.000 1.082 468 F CB 2.362 41.438 39.000 0.125 0.000 1.399 468 F HN 0.194 nan 8.300 nan 0.000 0.509 469 Q N -0.840 119.080 119.800 0.200 0.000 1.793 469 Q HA -0.091 4.257 4.340 0.014 0.000 0.147 469 Q C 1.175 177.184 176.000 0.014 0.000 0.581 469 Q CA 0.635 56.552 55.803 0.191 0.000 0.884 469 Q CB -0.177 28.674 28.738 0.188 0.000 1.008 469 Q HN 0.597 nan 8.270 nan 0.000 0.245 470 S N -0.135 115.506 115.700 -0.098 0.000 2.464 470 S HA -0.262 4.216 4.470 0.014 0.000 0.255 470 S C 1.353 175.895 174.600 -0.097 0.000 1.027 470 S CA 2.087 60.227 58.200 -0.100 0.000 0.994 470 S CB -0.311 62.807 63.200 -0.138 0.000 0.769 470 S HN 0.585 nan 8.310 nan 0.000 0.502 471 H N -0.254 118.681 119.070 -0.225 0.000 2.274 471 H HA 0.313 4.877 4.556 0.014 0.000 0.271 471 H C 1.883 177.178 175.328 -0.055 0.000 0.945 471 H CA 0.785 56.751 56.048 -0.137 0.000 1.200 471 H CB -0.237 29.420 29.762 -0.176 0.000 1.456 471 H HN 0.280 nan 8.280 nan 0.000 0.536 472 E N 1.406 121.735 120.200 0.215 0.000 2.333 472 E HA -0.132 4.226 4.350 0.014 0.000 0.200 472 E C 2.295 178.916 176.600 0.035 0.000 1.010 472 E CA 0.299 56.780 56.400 0.135 0.000 0.841 472 E CB -0.057 29.706 29.700 0.106 0.000 0.757 472 E HN 0.441 nan 8.360 nan 0.000 0.508 473 L N 0.014 121.258 121.223 0.036 0.000 2.131 473 L HA -0.123 4.225 4.340 0.014 0.000 0.206 473 L C 2.294 179.145 176.870 -0.032 0.000 1.087 473 L CA 0.493 55.326 54.840 -0.012 0.000 0.767 473 L CB -0.018 42.059 42.059 0.029 0.000 0.917 473 L HN 0.149 nan 8.230 nan 0.000 0.441 474 L N 0.140 121.351 121.223 -0.021 0.000 2.179 474 L HA -0.183 4.166 4.340 0.014 0.000 0.208 474 L C 2.445 179.307 176.870 -0.013 0.000 1.096 474 L CA 1.594 56.412 54.840 -0.036 0.000 0.779 474 L CB -0.580 41.418 42.059 -0.101 0.000 0.922 474 L HN 0.141 nan 8.230 nan 0.000 0.443 475 K N -0.909 119.509 120.400 0.031 0.000 2.020 475 K HA -0.185 4.144 4.320 0.014 0.000 0.212 475 K C 1.823 178.450 176.600 0.044 0.000 1.050 475 K CA 2.389 58.721 56.287 0.076 0.000 0.929 475 K CB -0.229 32.353 32.500 0.136 0.000 0.714 475 K HN 0.264 nan 8.250 nan 0.000 0.443 476 V N 0.665 120.576 119.914 -0.004 0.000 2.323 476 V HA -0.122 4.007 4.120 0.014 0.000 0.244 476 V C 2.467 178.506 176.094 -0.092 0.000 1.041 476 V CA 1.963 64.245 62.300 -0.030 0.000 1.025 476 V CB -1.023 30.722 31.823 -0.130 0.000 0.656 476 V HN 0.671 nan 8.190 nan 0.000 0.451 477 G N 0.471 109.174 108.800 -0.161 0.000 2.606 477 G HA2 -0.323 3.645 3.960 0.014 0.000 0.221 477 G HA3 -0.323 3.645 3.960 0.014 0.000 0.221 477 G C 1.541 176.453 174.900 0.020 0.000 1.152 477 G CA 1.633 46.644 45.100 -0.148 0.000 0.765 477 G HN 0.488 nan 8.290 nan 0.000 0.595 478 I N 0.236 120.842 120.570 0.059 0.000 2.099 478 I HA -0.204 3.974 4.170 0.014 0.000 0.239 478 I C 2.797 179.014 176.117 0.166 0.000 1.066 478 I CA 1.568 62.930 61.300 0.105 0.000 1.324 478 I CB -0.354 37.690 38.000 0.074 0.000 1.037 478 I HN 0.089 nan 8.210 nan 0.000 0.401 479 K N 1.236 121.748 120.400 0.187 0.000 2.071 479 K HA -0.258 4.070 4.320 0.014 0.000 0.217 479 K C 2.126 178.907 176.600 0.302 0.000 1.054 479 K CA 2.198 58.623 56.287 0.230 0.000 0.937 479 K CB -0.533 32.127 32.500 0.266 0.000 0.719 479 K HN 0.119 nan 8.250 nan 0.000 0.454 480 F N 0.834 120.814 119.950 0.049 0.000 2.069 480 F HA -0.170 4.365 4.527 0.014 0.000 0.298 480 F C 2.639 178.487 175.800 0.080 0.000 1.113 480 F CA 0.872 58.907 58.000 0.059 0.000 1.214 480 F CB -1.217 37.816 39.000 0.055 0.000 0.978 480 F HN -0.168 nan 8.300 nan 0.000 0.474 481 V N -0.392 119.706 119.914 0.307 0.000 2.794 481 V HA -0.301 3.827 4.120 0.014 0.000 0.260 481 V C 2.013 178.220 176.094 0.188 0.000 1.103 481 V CA 2.333 64.772 62.300 0.231 0.000 1.125 481 V CB -0.817 31.128 31.823 0.203 0.000 0.702 481 V HN 0.466 nan 8.190 nan 0.000 0.494 482 T N -0.864 113.783 114.554 0.156 0.000 2.866 482 T HA -0.082 4.276 4.350 0.014 0.000 0.250 482 T C 1.562 176.299 174.700 0.061 0.000 1.033 482 T CA 1.135 63.298 62.100 0.105 0.000 1.145 482 T CB -0.299 68.621 68.868 0.088 0.000 0.866 482 T HN 0.468 nan 8.240 nan 0.000 0.434 483 D N 1.831 122.258 120.400 0.046 0.000 2.116 483 D HA -0.079 4.569 4.640 0.014 0.000 0.193 483 D C 2.093 178.397 176.300 0.007 0.000 0.998 483 D CA 0.896 54.894 54.000 -0.003 0.000 0.836 483 D CB -0.620 40.142 40.800 -0.063 0.000 0.951 483 D HN 0.281 nan 8.370 nan 0.000 0.449 484 L N 0.387 121.647 121.223 0.063 0.000 2.042 484 L HA -0.201 4.147 4.340 0.014 0.000 0.210 484 L C 2.215 179.012 176.870 -0.122 0.000 1.076 484 L CA 1.401 56.306 54.840 0.109 0.000 0.749 484 L CB -0.472 41.725 42.059 0.230 0.000 0.893 484 L HN 0.008 nan 8.230 nan 0.000 0.432 485 D N 0.523 120.867 120.400 -0.093 0.000 2.123 485 D HA -0.214 4.434 4.640 0.014 0.000 0.196 485 D C 1.932 178.027 176.300 -0.341 0.000 0.992 485 D CA 1.445 55.277 54.000 -0.280 0.000 0.833 485 D CB 0.073 40.895 40.800 0.036 0.000 0.954 485 D HN 0.143 nan 8.370 nan 0.000 0.455 486 I N 0.432 120.909 120.570 -0.155 0.000 2.546 486 I HA -0.043 4.135 4.170 0.014 0.000 0.255 486 I C 2.156 178.201 176.117 -0.121 0.000 1.163 486 I CA 0.862 62.093 61.300 -0.116 0.000 1.457 486 I CB -0.228 37.740 38.000 -0.053 0.000 1.092 486 I HN -0.035 nan 8.210 nan 0.000 0.434 487 K N 0.160 120.504 120.400 -0.093 0.000 2.515 487 K HA 0.037 4.365 4.320 0.014 0.000 0.196 487 K C 1.045 177.670 176.600 0.042 0.000 1.038 487 K CA 0.924 57.218 56.287 0.012 0.000 0.967 487 K CB -0.116 32.467 32.500 0.138 0.000 0.780 487 K HN 0.408 nan 8.250 nan 0.000 0.483 488 G N 0.185 108.836 108.800 -0.248 0.000 4.921 488 G HA2 0.028 3.997 3.960 0.014 0.000 0.248 488 G HA3 0.028 3.997 3.960 0.014 0.000 0.248 488 G C 0.567 175.216 174.900 -0.419 0.000 1.026 488 G CA -0.368 44.537 45.100 -0.325 0.000 0.825 488 G HN -0.119 nan 8.290 nan 0.000 0.538 489 K N 0.915 121.162 120.400 -0.254 0.000 2.032 489 K HA -0.096 4.232 4.320 0.014 0.000 0.209 489 K C 0.979 177.516 176.600 -0.104 0.000 1.048 489 K CA 1.003 57.186 56.287 -0.173 0.000 0.927 489 K CB 0.045 32.487 32.500 -0.096 0.000 0.712 489 K HN 0.401 nan 8.250 nan 0.000 0.441 490 N N 0.965 119.624 118.700 -0.068 0.000 2.635 490 N HA 0.076 4.825 4.740 0.014 0.000 0.307 490 N C -1.133 174.369 175.510 -0.014 0.000 1.433 490 N CA -0.081 52.951 53.050 -0.030 0.000 0.973 490 N CB 0.221 38.698 38.487 -0.017 0.000 1.304 490 N HN 0.004 nan 8.380 nan 0.000 0.507 491 K N -1.277 119.112 120.400 -0.018 0.000 2.283 491 K HA 0.345 4.673 4.320 0.014 0.000 0.257 491 K C -0.792 175.831 176.600 0.038 0.000 1.066 491 K CA -0.992 55.311 56.287 0.026 0.000 0.891 491 K CB 1.085 33.630 32.500 0.076 0.000 1.438 491 K HN -0.086 nan 8.250 nan 0.000 0.464 492 S N 0.650 116.390 115.700 0.067 0.000 2.437 492 S HA 0.090 4.568 4.470 0.014 0.000 0.304 492 S C -0.491 174.148 174.600 0.065 0.000 1.167 492 S CA 0.095 58.326 58.200 0.051 0.000 1.106 492 S CB -0.448 62.779 63.200 0.044 0.000 1.099 492 S HN 0.607 nan 8.310 nan 0.000 0.524 493 Y N 4.426 124.598 120.300 -0.212 0.000 3.213 493 Y HA 0.377 4.935 4.550 0.014 0.000 0.168 493 Y C -0.515 175.157 175.900 -0.379 0.000 0.880 493 Y CA -0.482 57.360 58.100 -0.430 0.000 1.806 493 Y CB 0.263 38.305 38.460 -0.696 0.000 1.369 493 Y HN 0.560 nan 8.280 nan 0.000 0.377 494 Y N 2.195 122.501 120.300 0.009 0.000 2.301 494 Y HA 0.344 4.902 4.550 0.014 0.000 0.328 494 Y C -2.256 173.597 175.900 -0.077 0.000 1.242 494 Y CA -3.192 54.858 58.100 -0.082 0.000 1.323 494 Y CB -0.402 38.056 38.460 -0.003 0.000 1.266 494 Y HN 0.055 nan 8.280 nan 0.000 0.527 495 P HA 0.199 nan 4.420 nan 0.000 0.280 495 P C -0.665 176.603 177.300 -0.053 0.000 1.244 495 P CA -0.400 62.739 63.100 0.065 0.000 0.784 495 P CB 0.583 32.279 31.700 -0.006 0.000 0.913 496 L N 1.832 123.035 121.223 -0.034 0.000 2.483 496 L HA 0.138 4.487 4.340 0.014 0.000 0.275 496 L C 1.535 178.296 176.870 -0.183 0.000 1.220 496 L CA 0.366 55.092 54.840 -0.189 0.000 0.833 496 L CB -0.014 41.947 42.059 -0.163 0.000 1.102 496 L HN 0.507 nan 8.230 nan 0.000 0.490 497 T N -2.385 112.041 114.554 -0.215 0.000 3.040 497 T HA 0.188 4.546 4.350 0.014 0.000 0.266 497 T C 0.183 174.827 174.700 -0.093 0.000 1.005 497 T CA -0.337 61.665 62.100 -0.164 0.000 0.906 497 T CB 0.245 68.960 68.868 -0.255 0.000 1.082 497 T HN 0.575 nan 8.240 nan 0.000 0.531 498 K N 0.474 120.805 120.400 -0.115 0.000 2.575 498 K HA 0.474 4.802 4.320 0.014 0.000 0.271 498 K C -2.379 174.162 176.600 -0.098 0.000 1.013 498 K CA -0.749 55.480 56.287 -0.098 0.000 0.939 498 K CB 1.585 34.062 32.500 -0.038 0.000 1.328 498 K HN 0.116 nan 8.250 nan 0.000 0.450 499 L N 2.931 124.092 121.223 -0.103 0.000 2.342 499 L HA 0.769 5.117 4.340 0.014 0.000 0.271 499 L C -1.436 175.366 176.870 -0.113 0.000 1.008 499 L CA 0.187 55.011 54.840 -0.028 0.000 0.818 499 L CB 2.016 44.120 42.059 0.075 0.000 1.296 499 L HN 0.748 nan 8.230 nan 0.000 0.427 500 S N 4.040 119.609 115.700 -0.219 0.000 2.556 500 S HA 0.524 5.002 4.470 0.014 0.000 0.280 500 S C -0.974 173.372 174.600 -0.423 0.000 1.141 500 S CA -0.834 57.019 58.200 -0.579 0.000 0.883 500 S CB 0.745 63.725 63.200 -0.366 0.000 1.103 500 S HN 0.826 nan 8.310 nan 0.000 0.453 501 M N 2.338 121.587 119.600 -0.585 0.000 2.294 501 M HA 0.587 5.075 4.480 0.014 0.000 0.335 501 M C -1.352 174.834 176.300 -0.190 0.000 1.079 501 M CA 0.094 55.239 55.300 -0.257 0.000 0.982 501 M CB 1.779 34.304 32.600 -0.125 0.000 1.651 501 M HN 0.873 nan 8.290 nan 0.000 0.437 502 T N 5.905 120.389 114.554 -0.117 0.000 2.863 502 T HA 0.715 5.074 4.350 0.014 0.000 0.285 502 T C -0.828 173.824 174.700 -0.079 0.000 1.009 502 T CA -0.620 61.434 62.100 -0.078 0.000 0.989 502 T CB 1.285 70.118 68.868 -0.059 0.000 1.004 502 T HN 0.681 nan 8.240 nan 0.000 0.455 503 I N 0.681 121.210 120.570 -0.068 0.000 2.545 503 I HA 0.866 5.044 4.170 0.014 0.000 0.292 503 I C 0.022 175.947 176.117 -0.320 0.000 1.040 503 I CA -0.745 60.456 61.300 -0.166 0.000 1.068 503 I CB 2.253 40.193 38.000 -0.101 0.000 1.251 503 I HN 0.721 nan 8.210 nan 0.000 0.424 504 T N 0.350 114.633 114.554 -0.450 0.000 2.572 504 T HA 0.419 4.777 4.350 0.014 0.000 0.274 504 T C -0.059 174.311 174.700 -0.550 0.000 0.949 504 T CA -0.864 60.946 62.100 -0.484 0.000 1.126 504 T CB 0.580 69.345 68.868 -0.171 0.000 1.478 504 T HN 0.671 nan 8.240 nan 0.000 0.492 505 N N 0.861 119.409 118.700 -0.254 0.000 2.650 505 N HA -0.129 4.619 4.740 0.014 0.000 0.272 505 N C -1.140 174.289 175.510 -0.134 0.000 1.058 505 N CA 0.415 53.392 53.050 -0.120 0.000 0.765 505 N CB -1.282 37.162 38.487 -0.072 0.000 0.902 505 N HN 0.494 nan 8.380 nan 0.000 0.551 506 F N 0.610 120.600 119.950 0.067 0.000 2.380 506 F HA 0.319 4.854 4.527 0.014 0.000 0.325 506 F C 1.109 176.949 175.800 0.067 0.000 1.136 506 F CA -0.283 57.763 58.000 0.077 0.000 1.171 506 F CB 0.783 39.834 39.000 0.085 0.000 1.230 506 F HN 0.018 nan 8.300 nan 0.000 0.554 507 D N 1.203 121.799 120.400 0.327 0.000 2.696 507 D HA 0.363 5.011 4.640 0.014 0.000 0.251 507 D C -0.859 175.534 176.300 0.154 0.000 1.188 507 D CA -0.293 53.818 54.000 0.184 0.000 0.876 507 D CB 1.016 41.901 40.800 0.140 0.000 1.334 507 D HN 0.367 nan 8.370 nan 0.000 0.540 508 I N 1.788 122.421 120.570 0.106 0.000 2.395 508 I HA 0.411 4.589 4.170 0.014 0.000 0.282 508 I C 0.026 176.177 176.117 0.055 0.000 1.107 508 I CA -0.970 60.377 61.300 0.078 0.000 1.210 508 I CB -0.195 37.830 38.000 0.040 0.000 1.456 508 I HN 0.171 nan 8.210 nan 0.000 0.504 509 I N 0.000 120.603 120.570 0.054 0.000 2.984 509 I HA 0.000 4.178 4.170 0.014 0.000 0.288 509 I CA 0.000 61.323 61.300 0.039 0.000 1.566 509 I CB 0.000 38.018 38.000 0.031 0.000 1.214 509 I HN 0.000 nan 8.210 nan 0.000 0.494