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 2xgq_1_B 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 ID 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 3.962 3.960 0.003 0.000 0.244 -1 G C 0.000 174.883 174.900 -0.029 0.000 0.946 -1 G CA 0.000 45.076 45.100 -0.039 0.000 0.502 0 R N -0.907 119.573 120.500 -0.032 0.000 2.081 0 R HA 0.110 4.452 4.340 0.003 0.000 0.235 0 R C 1.010 177.311 176.300 0.002 0.000 1.131 0 R CA 1.224 57.313 56.100 -0.017 0.000 0.960 0 R CB -0.160 30.124 30.300 -0.026 0.000 0.856 0 R HN 0.424 nan 8.270 nan 0.000 0.436 1 M N -1.518 118.077 119.600 -0.008 0.000 2.970 1 M HA 0.229 4.711 4.480 0.003 0.000 0.284 1 M C -0.025 176.303 176.300 0.046 0.000 1.254 1 M CA -0.873 54.452 55.300 0.042 0.000 0.744 1 M CB 1.161 33.796 32.600 0.058 0.000 1.758 1 M HN -0.122 nan 8.290 nan 0.000 0.428 2 S N 0.253 116.036 115.700 0.138 0.000 2.600 2 S HA 0.144 4.616 4.470 0.003 0.000 0.265 2 S C 0.813 175.490 174.600 0.128 0.000 1.325 2 S CA -0.034 58.263 58.200 0.162 0.000 1.002 2 S CB 0.695 64.126 63.200 0.386 0.000 0.921 2 S HN 0.675 nan 8.310 nan 0.000 0.554 3 K N 1.205 121.565 120.400 -0.067 0.000 2.432 3 K HA 0.095 4.416 4.320 0.003 0.000 0.196 3 K C -0.585 175.852 176.600 -0.271 0.000 1.038 3 K CA 0.517 56.656 56.287 -0.246 0.000 0.986 3 K CB -0.003 32.143 32.500 -0.590 0.000 0.782 3 K HN 0.608 nan 8.250 nan 0.000 0.485 4 F N 0.374 120.423 119.950 0.166 0.000 2.507 4 F HA 0.204 4.732 4.527 0.003 0.000 0.327 4 F C 0.667 176.348 175.800 -0.198 0.000 1.068 4 F CA -1.159 56.829 58.000 -0.020 0.000 0.965 4 F CB 1.594 40.593 39.000 -0.002 0.000 1.192 4 F HN -0.154 nan 8.300 nan 0.000 0.476 5 T N -2.706 111.806 114.554 -0.070 0.000 2.934 5 T HA 0.166 4.518 4.350 0.003 0.000 0.283 5 T C 0.639 175.279 174.700 -0.100 0.000 1.005 5 T CA -0.633 61.380 62.100 -0.146 0.000 1.041 5 T CB 0.922 69.724 68.868 -0.111 0.000 1.042 5 T HN 0.649 nan 8.240 nan 0.000 0.505 6 W N 0.986 122.218 121.300 -0.112 0.000 2.304 6 W HA -0.095 4.567 4.660 0.002 0.000 0.315 6 W C 2.759 179.217 176.519 -0.102 0.000 1.233 6 W CA 1.652 58.898 57.345 -0.166 0.000 1.261 6 W CB -0.160 29.181 29.460 -0.199 0.000 1.150 6 W HN 0.828 nan 8.180 nan 0.000 0.494 7 K N 0.859 121.379 120.400 0.201 0.000 2.089 7 K HA -0.285 4.037 4.320 0.003 0.000 0.210 7 K C 1.621 178.221 176.600 -0.001 0.000 1.048 7 K CA 2.233 58.578 56.287 0.096 0.000 0.926 7 K CB -0.368 32.174 32.500 0.070 0.000 0.714 7 K HN 0.218 nan 8.250 nan 0.000 0.448 8 E N 0.163 120.345 120.200 -0.030 0.000 2.208 8 E HA -0.156 4.196 4.350 0.003 0.000 0.193 8 E C 1.889 178.397 176.600 -0.153 0.000 0.988 8 E CA 0.674 57.023 56.400 -0.085 0.000 0.828 8 E CB 0.033 29.704 29.700 -0.049 0.000 0.763 8 E HN 0.225 nan 8.360 nan 0.000 0.478 9 L N 0.771 121.894 121.223 -0.167 0.000 2.102 9 L HA -0.078 4.264 4.340 0.003 0.000 0.202 9 L C 1.905 178.638 176.870 -0.228 0.000 1.076 9 L CA 1.176 55.895 54.840 -0.201 0.000 0.761 9 L CB -0.083 41.790 42.059 -0.310 0.000 0.921 9 L HN 0.074 nan 8.230 nan 0.000 0.444 10 I N -0.212 120.243 120.570 -0.191 0.000 2.454 10 I HA -0.287 3.884 4.170 0.003 0.000 0.254 10 I C 2.433 178.314 176.117 -0.394 0.000 1.156 10 I CA 1.243 62.330 61.300 -0.355 0.000 1.433 10 I CB -1.295 36.693 38.000 -0.021 0.000 1.082 10 I HN 0.549 nan 8.210 nan 0.000 0.432 11 Q N 1.047 120.705 119.800 -0.237 0.000 2.226 11 Q HA -0.156 4.186 4.340 0.003 0.000 0.204 11 Q C 2.318 178.188 176.000 -0.217 0.000 0.975 11 Q CA 1.041 56.730 55.803 -0.190 0.000 0.866 11 Q CB 0.006 28.655 28.738 -0.148 0.000 0.915 11 Q HN 0.503 nan 8.270 nan 0.000 0.440 12 L N -0.581 120.480 121.223 -0.270 0.000 2.083 12 L HA -0.119 4.223 4.340 0.003 0.000 0.209 12 L C 2.251 178.991 176.870 -0.215 0.000 1.083 12 L CA 1.103 55.816 54.840 -0.210 0.000 0.752 12 L CB -0.675 41.290 42.059 -0.156 0.000 0.899 12 L HN 0.434 nan 8.230 nan 0.000 0.433 13 G N -1.466 107.098 108.800 -0.394 0.000 2.598 13 G HA2 -0.149 3.813 3.960 0.003 0.000 0.215 13 G HA3 -0.149 3.813 3.960 0.003 0.000 0.215 13 G C 0.747 175.564 174.900 -0.138 0.000 1.131 13 G CA 0.243 45.173 45.100 -0.284 0.000 0.785 13 G HN 0.259 nan 8.290 nan 0.000 0.539 14 S N 0.656 116.280 115.700 -0.126 0.000 2.433 14 S HA 0.496 4.968 4.470 0.003 0.000 0.310 14 S C -1.278 173.301 174.600 -0.036 0.000 1.097 14 S CA -1.586 56.574 58.200 -0.067 0.000 1.103 14 S CB 2.065 65.226 63.200 -0.065 0.000 0.992 14 S HN -0.022 nan 8.310 nan 0.000 0.469 15 P HA -0.006 nan 4.420 nan 0.000 0.229 15 P C 1.059 178.380 177.300 0.035 0.000 1.160 15 P CA 0.604 63.709 63.100 0.007 0.000 0.777 15 P CB -0.035 31.666 31.700 0.002 0.000 0.814 16 S N -1.327 114.395 115.700 0.036 0.000 2.503 16 S HA 0.164 4.635 4.470 0.003 0.000 0.217 16 S C 1.724 176.405 174.600 0.135 0.000 0.999 16 S CA 0.196 58.440 58.200 0.072 0.000 0.914 16 S CB -0.331 62.892 63.200 0.038 0.000 0.782 16 S HN 0.076 nan 8.310 nan 0.000 0.520 17 K N 0.383 120.811 120.400 0.048 0.000 2.380 17 K HA 0.443 4.765 4.320 0.003 0.000 0.198 17 K C 2.103 178.622 176.600 -0.134 0.000 1.070 17 K CA 0.503 56.758 56.287 -0.053 0.000 1.040 17 K CB 0.150 32.597 32.500 -0.088 0.000 0.903 17 K HN 0.351 nan 8.250 nan 0.000 0.549 18 A N 1.507 124.303 122.820 -0.040 0.000 1.892 18 A HA -0.249 4.073 4.320 0.003 0.000 0.218 18 A C 2.074 179.604 177.584 -0.091 0.000 1.188 18 A CA 1.805 53.799 52.037 -0.072 0.000 0.631 18 A CB -1.038 17.943 19.000 -0.032 0.000 0.822 18 A HN 0.558 nan 8.150 nan 0.000 0.447 19 Y N -0.377 119.864 120.300 -0.097 0.000 2.365 19 Y HA -0.115 4.436 4.550 0.002 0.000 0.287 19 Y C 1.732 177.566 175.900 -0.109 0.000 1.162 19 Y CA 1.578 59.611 58.100 -0.112 0.000 1.260 19 Y CB -0.516 37.863 38.460 -0.135 0.000 0.976 19 Y HN 0.423 nan 8.280 nan 0.000 0.548 20 E N 0.600 120.243 120.200 -0.928 0.000 2.299 20 E HA -0.038 4.314 4.350 0.003 0.000 0.193 20 E C 0.784 177.190 176.600 -0.323 0.000 0.998 20 E CA 0.398 56.370 56.400 -0.712 0.000 0.851 20 E CB 0.071 29.332 29.700 -0.731 0.000 0.795 20 E HN 0.333 nan 8.360 nan 0.000 0.492 21 S N 0.040 115.588 115.700 -0.254 0.000 2.549 21 S HA 0.005 4.477 4.470 0.003 0.000 0.286 21 S C 1.113 175.632 174.600 -0.135 0.000 1.314 21 S CA -0.242 57.856 58.200 -0.169 0.000 1.062 21 S CB 1.140 64.236 63.200 -0.173 0.000 0.865 21 S HN 0.009 nan 8.310 nan 0.000 0.498 22 S N 3.798 119.448 115.700 -0.084 0.000 2.474 22 S HA 0.026 4.498 4.470 0.003 0.000 0.235 22 S C 1.384 175.879 174.600 -0.174 0.000 0.997 22 S CA 0.671 58.847 58.200 -0.040 0.000 0.949 22 S CB -0.323 62.965 63.200 0.146 0.000 0.766 22 S HN 0.723 nan 8.310 nan 0.000 0.517 23 L N 1.239 122.276 121.223 -0.309 0.000 2.599 23 L HA 0.222 4.563 4.340 0.003 0.000 0.230 23 L C 1.029 177.783 176.870 -0.193 0.000 1.141 23 L CA -0.468 54.151 54.840 -0.367 0.000 0.877 23 L CB -0.527 41.272 42.059 -0.433 0.000 1.009 23 L HN 0.156 nan 8.230 nan 0.000 0.447 24 A N -0.511 122.226 122.820 -0.139 0.000 2.520 24 A HA 0.060 4.382 4.320 0.003 0.000 0.235 24 A C -0.038 177.510 177.584 -0.059 0.000 1.065 24 A CA 0.033 52.019 52.037 -0.086 0.000 0.764 24 A CB 0.118 19.078 19.000 -0.065 0.000 1.002 24 A HN 0.367 nan 8.150 nan 0.000 0.502 25 C N 5.511 124.790 119.300 -0.036 0.000 2.534 25 C HA 0.598 5.060 4.460 0.003 0.000 0.309 25 C C -0.711 174.278 174.990 -0.002 0.000 1.072 25 C CA -0.870 58.137 59.018 -0.018 0.000 1.441 25 C CB -1.528 26.203 27.740 -0.015 0.000 1.906 25 C HN 0.632 nan 8.230 nan 0.000 0.429 26 I N 4.284 124.857 120.570 0.005 0.000 2.577 26 I HA 0.733 4.905 4.170 0.003 0.000 0.305 26 I C 0.598 176.742 176.117 0.046 0.000 0.986 26 I CA -0.517 60.801 61.300 0.030 0.000 1.189 26 I CB 1.341 39.360 38.000 0.031 0.000 1.355 26 I HN 0.731 nan 8.210 nan 0.000 0.476 27 A N 4.322 127.183 122.820 0.067 0.000 2.386 27 A HA 0.536 4.858 4.320 0.003 0.000 0.311 27 A C -1.050 176.562 177.584 0.047 0.000 1.068 27 A CA -0.505 51.555 52.037 0.037 0.000 0.743 27 A CB 1.252 20.245 19.000 -0.013 0.000 1.258 27 A HN 0.828 nan 8.150 nan 0.000 0.429 28 H N 3.182 122.172 119.070 -0.133 0.000 2.551 28 H HA 0.575 5.133 4.556 0.003 0.000 0.321 28 H C -1.475 173.669 175.328 -0.308 0.000 1.028 28 H CA -0.318 55.489 56.048 -0.402 0.000 1.215 28 H CB 0.727 30.201 29.762 -0.480 0.000 1.414 28 H HN 0.561 nan 8.280 nan 0.000 0.480 29 I N 4.835 124.955 120.570 -0.749 0.000 2.378 29 I HA 0.121 4.293 4.170 0.003 0.000 0.291 29 I C -0.296 175.479 176.117 -0.571 0.000 0.992 29 I CA -0.567 60.454 61.300 -0.464 0.000 1.154 29 I CB 1.792 39.606 38.000 -0.310 0.000 1.315 29 I HN 0.484 nan 8.210 nan 0.000 0.448 30 D N 7.650 127.878 120.400 -0.286 0.000 2.502 30 D HA 0.412 5.054 4.640 0.003 0.000 0.249 30 D C -0.853 175.415 176.300 -0.053 0.000 1.092 30 D CA -0.489 53.402 54.000 -0.182 0.000 0.839 30 D CB 1.853 42.635 40.800 -0.031 0.000 1.264 30 D HN 0.365 nan 8.370 nan 0.000 0.511 31 M N 3.351 122.916 119.600 -0.057 0.000 2.111 31 M HA 0.241 4.723 4.480 0.003 0.000 0.351 31 M C 0.156 176.519 176.300 0.105 0.000 1.214 31 M CA -0.649 54.674 55.300 0.039 0.000 1.120 31 M CB 0.553 33.139 32.600 -0.022 0.000 1.443 31 M HN 0.068 nan 8.290 nan 0.000 0.429 32 N N 2.158 120.950 118.700 0.154 0.000 2.503 32 N HA 0.270 5.011 4.740 0.003 0.000 0.267 32 N C 0.619 176.279 175.510 0.250 0.000 1.214 32 N CA 0.256 53.440 53.050 0.223 0.000 0.959 32 N CB 1.050 39.727 38.487 0.317 0.000 1.142 32 N HN 0.857 nan 8.380 nan 0.000 0.455 33 A N 0.879 123.801 122.820 0.171 0.000 2.704 33 A HA -0.255 4.067 4.320 0.003 0.000 0.299 33 A C 1.067 178.716 177.584 0.109 0.000 1.507 33 A CA 0.564 52.636 52.037 0.059 0.000 0.776 33 A CB -2.291 16.720 19.000 0.019 0.000 1.027 33 A HN 0.679 nan 8.150 nan 0.000 0.475 34 F N -0.023 119.912 119.950 -0.025 0.000 2.063 34 F HA -0.157 4.372 4.527 0.003 0.000 0.298 34 F C 1.686 177.533 175.800 0.077 0.000 1.109 34 F CA 2.758 60.752 58.000 -0.010 0.000 1.212 34 F CB -0.444 38.560 39.000 0.008 0.000 0.973 34 F HN 0.434 nan 8.300 nan 0.000 0.480 35 F N 0.556 120.243 119.950 -0.438 0.000 2.134 35 F HA -0.068 4.460 4.527 0.003 0.000 0.299 35 F C 2.669 178.246 175.800 -0.372 0.000 1.097 35 F CA 0.816 58.387 58.000 -0.714 0.000 1.264 35 F CB -1.850 36.662 39.000 -0.814 0.000 1.001 35 F HN 0.088 nan 8.300 nan 0.000 0.479 36 A N -0.200 122.598 122.820 -0.037 0.000 1.908 36 A HA -0.238 4.084 4.320 0.003 0.000 0.218 36 A C 2.213 179.801 177.584 0.006 0.000 1.181 36 A CA 1.703 53.727 52.037 -0.021 0.000 0.627 36 A CB -0.826 18.157 19.000 -0.027 0.000 0.818 36 A HN 0.446 nan 8.150 nan 0.000 0.445 37 Q N -0.555 119.255 119.800 0.015 0.000 2.084 37 Q HA -0.120 4.222 4.340 0.003 0.000 0.202 37 Q C 2.226 178.320 176.000 0.156 0.000 0.978 37 Q CA 1.663 57.540 55.803 0.123 0.000 0.844 37 Q CB -0.399 28.465 28.738 0.210 0.000 0.898 37 Q HN 0.521 nan 8.270 nan 0.000 0.426 38 V N 1.565 121.434 119.914 -0.074 0.000 2.343 38 V HA -0.229 3.893 4.120 0.003 0.000 0.247 38 V C 2.133 178.264 176.094 0.062 0.000 1.051 38 V CA 1.742 64.046 62.300 0.006 0.000 1.036 38 V CB -0.446 31.269 31.823 -0.180 0.000 0.654 38 V HN 0.307 nan 8.190 nan 0.000 0.451 39 E N -0.185 120.040 120.200 0.043 0.000 2.107 39 E HA -0.214 4.138 4.350 0.003 0.000 0.191 39 E C 2.159 178.757 176.600 -0.004 0.000 0.982 39 E CA 0.977 57.380 56.400 0.005 0.000 0.809 39 E CB -0.402 29.311 29.700 0.022 0.000 0.756 39 E HN 0.682 nan 8.360 nan 0.000 0.459 40 Q N 0.112 119.929 119.800 0.028 0.000 2.030 40 Q HA -0.163 4.179 4.340 0.003 0.000 0.204 40 Q C 1.979 177.992 176.000 0.022 0.000 0.986 40 Q CA 1.325 57.145 55.803 0.029 0.000 0.843 40 Q CB 0.006 28.779 28.738 0.058 0.000 0.904 40 Q HN 0.181 nan 8.270 nan 0.000 0.420 41 M N -0.024 119.606 119.600 0.050 0.000 2.254 41 M HA -0.100 4.382 4.480 0.003 0.000 0.265 41 M C 2.212 178.504 176.300 -0.015 0.000 1.066 41 M CA 1.209 56.514 55.300 0.010 0.000 1.123 41 M CB -0.787 31.808 32.600 -0.009 0.000 1.388 41 M HN 0.249 nan 8.290 nan 0.000 0.425 42 R N -0.441 120.048 120.500 -0.018 0.000 2.092 42 R HA -0.102 4.240 4.340 0.003 0.000 0.231 42 R C 1.195 177.449 176.300 -0.076 0.000 1.119 42 R CA 1.285 57.349 56.100 -0.060 0.000 0.970 42 R CB -0.006 30.220 30.300 -0.122 0.000 0.864 42 R HN 0.342 nan 8.270 nan 0.000 0.440 43 C N 1.088 120.346 119.300 -0.070 0.000 2.435 43 C HA 0.349 4.810 4.460 0.003 0.000 0.326 43 C C 0.999 175.971 174.990 -0.030 0.000 1.328 43 C CA 0.045 59.029 59.018 -0.057 0.000 1.741 43 C CB -0.732 26.976 27.740 -0.055 0.000 1.998 43 C HN 0.795 nan 8.230 nan 0.000 0.585 44 G N 1.319 110.103 108.800 -0.027 0.000 2.258 44 G HA2 -0.262 3.700 3.960 0.003 0.000 0.274 44 G HA3 -0.262 3.700 3.960 0.003 0.000 0.274 44 G C -0.035 174.858 174.900 -0.010 0.000 1.021 44 G CA 0.278 45.367 45.100 -0.019 0.000 0.798 44 G HN 0.593 nan 8.290 nan 0.000 0.507 45 L N 0.351 121.570 121.223 -0.006 0.000 2.387 45 L HA 0.667 5.008 4.340 0.003 0.000 0.266 45 L C 1.293 178.169 176.870 0.010 0.000 1.059 45 L CA -0.423 54.418 54.840 0.002 0.000 0.801 45 L CB 1.561 43.622 42.059 0.003 0.000 1.223 45 L HN 0.354 nan 8.230 nan 0.000 0.456 46 S N -0.450 115.260 115.700 0.016 0.000 2.669 46 S HA 0.194 4.666 4.470 0.003 0.000 0.270 46 S C 0.643 175.266 174.600 0.039 0.000 1.225 46 S CA -0.663 57.551 58.200 0.024 0.000 0.991 46 S CB 1.196 64.410 63.200 0.023 0.000 0.987 46 S HN 0.746 nan 8.310 nan 0.000 0.552 47 K N -0.207 120.221 120.400 0.047 0.000 2.288 47 K HA 0.044 4.366 4.320 0.003 0.000 0.201 47 K C 1.408 178.052 176.600 0.073 0.000 1.048 47 K CA 1.145 57.473 56.287 0.069 0.000 0.956 47 K CB -0.115 32.429 32.500 0.073 0.000 0.746 47 K HN 0.700 nan 8.250 nan 0.000 0.461 48 E N 1.079 121.314 120.200 0.059 0.000 2.478 48 E HA -0.016 4.336 4.350 0.003 0.000 0.194 48 E C -0.481 176.160 176.600 0.068 0.000 1.045 48 E CA -0.136 56.302 56.400 0.064 0.000 0.868 48 E CB 0.341 30.072 29.700 0.051 0.000 0.885 48 E HN 0.309 nan 8.360 nan 0.000 0.505 49 D N 2.019 122.451 120.400 0.053 0.000 2.390 49 D HA 0.038 4.680 4.640 0.003 0.000 0.249 49 D C -2.166 174.158 176.300 0.040 0.000 1.144 49 D CA -1.503 52.522 54.000 0.040 0.000 0.880 49 D CB 1.305 42.119 40.800 0.022 0.000 1.182 49 D HN 0.072 nan 8.370 nan 0.000 0.451 50 P HA 0.063 nan 4.420 nan 0.000 0.231 50 P C -0.264 177.013 177.300 -0.038 0.000 1.811 50 P CA -0.244 62.867 63.100 0.019 0.000 1.051 50 P CB 0.135 31.827 31.700 -0.012 0.000 1.951 51 V N 3.256 123.154 119.914 -0.028 0.000 2.649 51 V HA 0.247 4.368 4.120 0.003 0.000 0.292 51 V C 0.850 176.896 176.094 -0.080 0.000 1.055 51 V CA -0.338 61.928 62.300 -0.056 0.000 1.023 51 V CB 1.739 33.546 31.823 -0.027 0.000 0.992 51 V HN 0.308 nan 8.190 nan 0.000 0.480 52 V N 2.096 121.939 119.914 -0.119 0.000 2.656 52 V HA 0.590 4.712 4.120 0.003 0.000 0.307 52 V C -0.362 175.661 176.094 -0.119 0.000 1.051 52 V CA -0.869 61.354 62.300 -0.129 0.000 0.893 52 V CB 1.290 33.017 31.823 -0.161 0.000 0.999 52 V HN 0.921 nan 8.190 nan 0.000 0.426 53 C N 4.867 124.112 119.300 -0.091 0.000 2.369 53 C HA 0.839 5.301 4.460 0.003 0.000 0.358 53 C C 0.073 175.005 174.990 -0.097 0.000 1.274 53 C CA 0.136 59.117 59.018 -0.062 0.000 1.935 53 C CB -0.115 27.611 27.740 -0.023 0.000 2.431 53 C HN 0.892 nan 8.230 nan 0.000 0.545 54 V N 6.196 126.039 119.914 -0.119 0.000 2.735 54 V HA 0.538 4.660 4.120 0.003 0.000 0.310 54 V C -0.513 175.311 176.094 -0.449 0.000 1.061 54 V CA -0.489 61.716 62.300 -0.159 0.000 0.913 54 V CB 1.754 33.568 31.823 -0.015 0.000 1.005 54 V HN 0.848 nan 8.190 nan 0.000 0.428 55 Q N 2.713 122.281 119.800 -0.386 0.000 2.337 55 Q HA 0.401 4.743 4.340 0.003 0.000 0.264 55 Q C -0.684 175.146 176.000 -0.283 0.000 1.007 55 Q CA -0.331 55.051 55.803 -0.701 0.000 0.727 55 Q CB 1.116 29.550 28.738 -0.506 0.000 1.256 55 Q HN 0.816 nan 8.270 nan 0.000 0.467 56 W N 2.034 123.550 121.300 0.360 0.000 2.431 56 W HA -0.459 4.202 4.660 0.003 0.000 0.291 56 W C 0.653 177.326 176.519 0.257 0.000 1.569 56 W CA 1.026 58.556 57.345 0.310 0.000 1.575 56 W CB -1.253 28.328 29.460 0.201 0.000 0.909 56 W HN 0.685 nan 8.180 nan 0.000 0.488 57 N N 0.643 119.617 118.700 0.456 0.000 2.280 57 N HA 0.160 4.901 4.740 0.003 0.000 0.192 57 N C -0.302 175.325 175.510 0.195 0.000 1.109 57 N CA 0.454 53.678 53.050 0.290 0.000 0.855 57 N CB 0.350 38.970 38.487 0.221 0.000 0.974 57 N HN 0.285 nan 8.380 nan 0.000 0.482 58 S N 0.043 115.847 115.700 0.175 0.000 2.593 58 S HA 0.532 5.004 4.470 0.003 0.000 0.297 58 S C -0.349 174.264 174.600 0.021 0.000 1.112 58 S CA -0.871 57.382 58.200 0.089 0.000 1.043 58 S CB 1.570 64.827 63.200 0.094 0.000 1.054 58 S HN 0.009 nan 8.310 nan 0.000 0.516 59 I N 2.731 123.292 120.570 -0.014 0.000 2.315 59 I HA 0.281 4.453 4.170 0.003 0.000 0.291 59 I C 1.075 177.145 176.117 -0.078 0.000 1.006 59 I CA -0.637 60.627 61.300 -0.060 0.000 1.265 59 I CB 1.255 39.212 38.000 -0.072 0.000 1.387 59 I HN 0.823 nan 8.210 nan 0.000 0.475 60 I N 3.155 123.664 120.570 -0.101 0.000 3.854 60 I HA 0.520 4.692 4.170 0.003 0.000 0.312 60 I C 0.659 176.656 176.117 -0.200 0.000 1.273 60 I CA 0.145 61.366 61.300 -0.133 0.000 1.298 60 I CB 0.403 38.336 38.000 -0.111 0.000 1.071 60 I HN 0.482 nan 8.210 nan 0.000 0.428 61 A N 1.034 123.754 122.820 -0.167 0.000 2.520 61 A HA 0.744 5.066 4.320 0.003 0.000 0.298 61 A C -1.120 176.375 177.584 -0.149 0.000 1.051 61 A CA -0.406 51.521 52.037 -0.184 0.000 0.690 61 A CB 1.990 20.884 19.000 -0.176 0.000 1.281 61 A HN 0.003 nan 8.150 nan 0.000 0.402 62 V N 2.463 122.272 119.914 -0.175 0.000 2.409 62 V HA 0.473 4.595 4.120 0.003 0.000 0.290 62 V C 0.625 176.576 176.094 -0.238 0.000 1.017 62 V CA -0.324 61.867 62.300 -0.181 0.000 0.841 62 V CB 1.200 32.911 31.823 -0.186 0.000 1.003 62 V HN 1.175 nan 8.190 nan 0.000 0.426 63 S N 3.451 119.063 115.700 -0.146 0.000 2.576 63 S HA 0.189 4.661 4.470 0.003 0.000 0.272 63 S C 0.707 175.210 174.600 -0.162 0.000 1.352 63 S CA 0.091 58.232 58.200 -0.097 0.000 1.021 63 S CB 0.332 63.536 63.200 0.007 0.000 0.887 63 S HN 0.543 nan 8.310 nan 0.000 0.542 64 Y N 0.945 121.260 120.300 0.025 0.000 2.373 64 Y HA 0.072 4.624 4.550 0.003 0.000 0.293 64 Y C 2.673 178.587 175.900 0.023 0.000 1.129 64 Y CA 1.077 59.188 58.100 0.018 0.000 1.226 64 Y CB -0.775 37.694 38.460 0.015 0.000 1.000 64 Y HN 0.863 nan 8.280 nan 0.000 0.549 65 A N 0.030 122.943 122.820 0.156 0.000 1.933 65 A HA -0.126 4.196 4.320 0.003 0.000 0.218 65 A C 2.377 180.068 177.584 0.179 0.000 1.175 65 A CA 1.650 53.768 52.037 0.135 0.000 0.628 65 A CB -1.019 18.057 19.000 0.127 0.000 0.814 65 A HN 0.378 nan 8.150 nan 0.000 0.444 66 A N -0.542 122.354 122.820 0.127 0.000 2.014 66 A HA -0.049 4.273 4.320 0.003 0.000 0.218 66 A C 2.141 179.824 177.584 0.166 0.000 1.163 66 A CA 1.055 53.189 52.037 0.163 0.000 0.652 66 A CB -0.364 18.647 19.000 0.018 0.000 0.808 66 A HN 0.516 nan 8.150 nan 0.000 0.449 67 R N -0.199 120.328 120.500 0.045 0.000 2.235 67 R HA -0.004 4.338 4.340 0.003 0.000 0.213 67 R C 1.528 177.823 176.300 -0.007 0.000 1.059 67 R CA 0.872 56.973 56.100 0.002 0.000 0.997 67 R CB -0.131 30.138 30.300 -0.051 0.000 0.884 67 R HN 0.457 nan 8.270 nan 0.000 0.462 68 K N -0.215 120.144 120.400 -0.069 0.000 2.360 68 K HA -0.133 4.189 4.320 0.003 0.000 0.201 68 K C 0.465 176.810 176.600 -0.425 0.000 1.046 68 K CA 1.087 57.207 56.287 -0.279 0.000 0.945 68 K CB 0.152 32.389 32.500 -0.438 0.000 0.750 68 K HN 0.293 nan 8.250 nan 0.000 0.464 69 Y N -0.523 119.769 120.300 -0.013 0.000 2.555 69 Y HA 0.195 4.746 4.550 0.003 0.000 0.259 69 Y C 1.265 177.152 175.900 -0.021 0.000 1.179 69 Y CA -0.024 58.066 58.100 -0.017 0.000 1.230 69 Y CB 0.894 39.341 38.460 -0.022 0.000 1.146 69 Y HN 0.142 nan 8.280 nan 0.000 0.526 70 G N 0.948 109.786 108.800 0.063 0.000 2.148 70 G HA2 -0.320 3.642 3.960 0.003 0.000 0.254 70 G HA3 -0.320 3.642 3.960 0.003 0.000 0.254 70 G C 0.118 175.035 174.900 0.028 0.000 0.981 70 G CA 0.017 45.136 45.100 0.032 0.000 0.670 70 G HN 0.357 nan 8.290 nan 0.000 0.528 71 I N 1.555 122.149 120.570 0.040 0.000 2.529 71 I HA 0.489 4.661 4.170 0.003 0.000 0.284 71 I C 0.968 177.067 176.117 -0.030 0.000 1.082 71 I CA 0.690 61.992 61.300 0.004 0.000 1.406 71 I CB 1.394 39.395 38.000 0.001 0.000 1.405 71 I HN 0.420 nan 8.210 nan 0.000 0.548 72 S N 5.331 121.006 115.700 -0.040 0.000 2.720 72 S HA 0.483 4.955 4.470 0.003 0.000 0.287 72 S C 0.610 175.174 174.600 -0.060 0.000 1.168 72 S CA -0.988 57.176 58.200 -0.060 0.000 0.832 72 S CB 1.626 64.797 63.200 -0.048 0.000 1.166 72 S HN 0.595 nan 8.310 nan 0.000 0.493 73 R N -0.118 120.340 120.500 -0.069 0.000 2.152 73 R HA 0.003 4.345 4.340 0.003 0.000 0.232 73 R C 1.619 177.896 176.300 -0.038 0.000 1.117 73 R CA 1.244 57.306 56.100 -0.064 0.000 0.981 73 R CB -0.536 29.720 30.300 -0.074 0.000 0.870 73 R HN 0.521 nan 8.270 nan 0.000 0.451 74 M N 0.957 120.539 119.600 -0.031 0.000 2.358 74 M HA -0.031 4.451 4.480 0.003 0.000 0.264 74 M C -0.098 176.197 176.300 -0.008 0.000 1.064 74 M CA 0.784 56.075 55.300 -0.016 0.000 1.093 74 M CB -0.755 31.837 32.600 -0.014 0.000 1.401 74 M HN -0.058 nan 8.290 nan 0.000 0.440 75 D N 1.518 121.910 120.400 -0.013 0.000 2.341 75 D HA 0.175 4.817 4.640 0.003 0.000 0.245 75 D C 0.751 177.052 176.300 0.002 0.000 1.106 75 D CA 0.138 54.135 54.000 -0.006 0.000 0.905 75 D CB 0.855 41.646 40.800 -0.015 0.000 1.202 75 D HN 0.240 nan 8.370 nan 0.000 0.426 76 T N -1.666 112.898 114.554 0.017 0.000 2.816 76 T HA 0.278 4.630 4.350 0.003 0.000 0.282 76 T C 1.869 176.584 174.700 0.024 0.000 0.993 76 T CA -0.734 61.388 62.100 0.037 0.000 0.994 76 T CB 0.508 69.410 68.868 0.057 0.000 1.025 76 T HN 0.313 nan 8.240 nan 0.000 0.529 77 I N 0.250 120.847 120.570 0.045 0.000 2.335 77 I HA -0.211 3.961 4.170 0.003 0.000 0.251 77 I C 2.612 178.744 176.117 0.024 0.000 1.129 77 I CA 1.211 62.520 61.300 0.015 0.000 1.402 77 I CB -0.734 37.314 38.000 0.080 0.000 1.069 77 I HN 0.562 nan 8.210 nan 0.000 0.424 78 Q N 1.135 120.974 119.800 0.066 0.000 2.083 78 Q HA -0.145 4.197 4.340 0.003 0.000 0.198 78 Q C 2.078 178.096 176.000 0.029 0.000 0.969 78 Q CA 1.322 57.163 55.803 0.062 0.000 0.838 78 Q CB -0.251 28.532 28.738 0.076 0.000 0.900 78 Q HN 0.512 nan 8.270 nan 0.000 0.436 79 E N 0.239 120.453 120.200 0.023 0.000 2.072 79 E HA -0.134 4.217 4.350 0.003 0.000 0.191 79 E C 1.906 178.503 176.600 -0.005 0.000 0.985 79 E CA 0.953 57.360 56.400 0.011 0.000 0.801 79 E CB -0.179 29.528 29.700 0.012 0.000 0.750 79 E HN 0.387 nan 8.360 nan 0.000 0.452 80 A N 0.925 123.733 122.820 -0.021 0.000 1.972 80 A HA -0.131 4.191 4.320 0.003 0.000 0.219 80 A C 2.099 179.644 177.584 -0.064 0.000 1.169 80 A CA 0.934 52.944 52.037 -0.045 0.000 0.635 80 A CB -0.486 18.471 19.000 -0.071 0.000 0.810 80 A HN 0.157 nan 8.150 nan 0.000 0.446 81 L N -1.281 119.906 121.223 -0.059 0.000 2.376 81 L HA -0.072 4.270 4.340 0.003 0.000 0.219 81 L C 2.084 178.930 176.870 -0.041 0.000 1.133 81 L CA 0.997 55.799 54.840 -0.064 0.000 0.816 81 L CB -0.171 41.866 42.059 -0.036 0.000 0.933 81 L HN 0.324 nan 8.230 nan 0.000 0.449 82 K N -0.454 119.933 120.400 -0.021 0.000 2.426 82 K HA -0.007 4.315 4.320 0.003 0.000 0.193 82 K C 1.654 178.249 176.600 -0.008 0.000 1.028 82 K CA 0.341 56.622 56.287 -0.009 0.000 1.047 82 K CB 0.328 32.830 32.500 0.004 0.000 0.821 82 K HN 0.233 nan 8.250 nan 0.000 0.513 83 K N -0.776 119.614 120.400 -0.017 0.000 2.276 83 K HA 0.097 4.419 4.320 0.003 0.000 0.198 83 K C 0.208 176.783 176.600 -0.042 0.000 1.052 83 K CA 0.274 56.564 56.287 0.006 0.000 0.984 83 K CB 0.780 33.297 32.500 0.029 0.000 0.836 83 K HN -0.009 nan 8.250 nan 0.000 0.490 84 C N 1.646 120.858 119.300 -0.148 0.000 2.620 84 C HA 0.204 4.666 4.460 0.003 0.000 0.356 84 C C 1.398 176.258 174.990 -0.218 0.000 1.082 84 C CA -0.709 58.120 59.018 -0.316 0.000 1.293 84 C CB 0.576 27.916 27.740 -0.666 0.000 1.836 84 C HN 0.542 nan 8.230 nan 0.000 0.453 85 S N 3.127 118.733 115.700 -0.155 0.000 2.453 85 S HA -0.073 4.399 4.470 0.003 0.000 0.231 85 S C 1.016 175.551 174.600 -0.108 0.000 1.005 85 S CA 1.004 59.145 58.200 -0.099 0.000 0.949 85 S CB -0.245 62.922 63.200 -0.054 0.000 0.774 85 S HN 0.829 nan 8.310 nan 0.000 0.510 86 N N 1.318 119.926 118.700 -0.153 0.000 2.449 86 N HA 0.220 4.962 4.740 0.003 0.000 0.191 86 N C -0.007 175.408 175.510 -0.158 0.000 1.161 86 N CA -0.074 52.897 53.050 -0.132 0.000 0.863 86 N CB -0.473 37.941 38.487 -0.122 0.000 0.980 86 N HN 0.357 nan 8.380 nan 0.000 0.458 87 L N 1.409 122.510 121.223 -0.203 0.000 2.593 87 L HA -0.029 4.313 4.340 0.003 0.000 0.287 87 L C 0.222 176.976 176.870 -0.193 0.000 1.243 87 L CA 0.747 55.459 54.840 -0.212 0.000 0.890 87 L CB 0.251 42.170 42.059 -0.234 0.000 1.134 87 L HN 0.074 nan 8.230 nan 0.000 0.502 88 I N 7.171 127.636 120.570 -0.175 0.000 2.479 88 I HA 0.257 4.429 4.170 0.003 0.000 0.279 88 I C -2.121 173.860 176.117 -0.226 0.000 1.102 88 I CA -1.681 59.528 61.300 -0.153 0.000 1.196 88 I CB 0.506 38.461 38.000 -0.075 0.000 1.427 88 I HN 0.483 nan 8.210 nan 0.000 0.503 89 P HA 0.344 nan 4.420 nan 0.000 0.280 89 P C -0.551 176.540 177.300 -0.349 0.000 1.244 89 P CA -0.013 62.714 63.100 -0.623 0.000 0.784 89 P CB 1.631 32.478 31.700 -1.422 0.000 0.913 90 I N 2.701 123.205 120.570 -0.111 0.000 2.468 90 I HA 0.240 4.412 4.170 0.003 0.000 0.285 90 I C 0.679 176.935 176.117 0.232 0.000 1.039 90 I CA -0.846 60.538 61.300 0.139 0.000 1.074 90 I CB 1.596 39.634 38.000 0.063 0.000 1.228 90 I HN 0.431 nan 8.210 nan 0.000 0.436 91 H N 4.713 123.988 119.070 0.341 0.000 2.615 91 H HA 0.205 4.762 4.556 0.003 0.000 0.363 91 H C -0.039 175.411 175.328 0.204 0.000 1.148 91 H CA 0.131 56.332 56.048 0.255 0.000 1.401 91 H CB 1.542 31.456 29.762 0.254 0.000 1.461 91 H HN 0.709 nan 8.280 nan 0.000 0.588 92 T N 0.567 115.049 114.554 -0.120 0.000 2.748 92 T HA 0.430 4.782 4.350 0.003 0.000 0.304 92 T C 0.470 175.144 174.700 -0.044 0.000 1.041 92 T CA -0.462 61.626 62.100 -0.019 0.000 1.033 92 T CB 0.560 69.321 68.868 -0.179 0.000 0.995 92 T HN 0.670 nan 8.240 nan 0.000 0.536 93 A N 0.728 123.209 122.820 -0.567 0.000 2.425 93 A HA 0.586 4.908 4.320 0.003 0.000 0.242 93 A C 0.474 177.846 177.584 -0.353 0.000 1.077 93 A CA -0.332 51.221 52.037 -0.806 0.000 0.781 93 A CB -0.325 17.875 19.000 -1.333 0.000 1.020 93 A HN 1.692 nan 8.150 nan 0.000 0.494 94 V N -1.461 118.341 119.914 -0.187 0.000 2.962 94 V HA 0.778 4.899 4.120 0.003 0.000 0.313 94 V C -0.686 175.456 176.094 0.079 0.000 1.099 94 V CA -0.988 61.333 62.300 0.035 0.000 0.971 94 V CB 1.464 33.406 31.823 0.198 0.000 1.028 94 V HN 0.687 nan 8.190 nan 0.000 0.430 95 F N 1.570 121.677 119.950 0.263 0.000 2.399 95 F HA 0.603 5.132 4.527 0.003 0.000 0.334 95 F C 0.543 176.458 175.800 0.191 0.000 1.097 95 F CA -0.240 57.873 58.000 0.188 0.000 1.076 95 F CB 1.686 40.815 39.000 0.215 0.000 1.162 95 F HN 0.563 nan 8.300 nan 0.000 0.495 96 K N 3.876 124.372 120.400 0.161 0.000 2.185 96 K HA 0.196 4.518 4.320 0.003 0.000 0.269 96 K C -0.314 176.108 176.600 -0.297 0.000 0.987 96 K CA -0.861 55.335 56.287 -0.151 0.000 0.865 96 K CB 1.050 33.426 32.500 -0.206 0.000 1.090 96 K HN 0.583 nan 8.250 nan 0.000 0.450 97 K N 2.705 122.754 120.400 -0.585 0.000 2.473 97 K HA -0.122 4.199 4.320 0.003 0.000 0.277 97 K C 0.470 176.708 176.600 -0.603 0.000 1.052 97 K CA 1.602 57.289 56.287 -1.001 0.000 1.114 97 K CB -0.257 31.358 32.500 -1.475 0.000 0.869 97 K HN 0.891 nan 8.250 nan 0.000 0.481 98 G N 2.914 111.417 108.800 -0.495 0.000 2.175 98 G HA2 -0.237 3.725 3.960 0.003 0.000 0.244 98 G HA3 -0.237 3.725 3.960 0.003 0.000 0.244 98 G C -0.441 174.347 174.900 -0.187 0.000 0.982 98 G CA 0.287 45.206 45.100 -0.303 0.000 0.641 98 G HN 0.672 nan 8.290 nan 0.000 0.527 99 E N 0.385 120.467 120.200 -0.197 0.000 2.212 99 E HA 0.440 4.792 4.350 0.003 0.000 0.268 99 E C -0.168 176.386 176.600 -0.077 0.000 0.902 99 E CA -0.290 56.015 56.400 -0.158 0.000 0.779 99 E CB 1.171 30.626 29.700 -0.407 0.000 1.172 99 E HN 0.231 nan 8.360 nan 0.000 0.409 100 D N 1.266 121.715 120.400 0.082 0.000 2.325 100 D HA 0.041 4.683 4.640 0.003 0.000 0.225 100 D C -0.024 176.503 176.300 0.378 0.000 1.096 100 D CA -0.114 53.999 54.000 0.189 0.000 0.844 100 D CB -0.463 40.436 40.800 0.165 0.000 0.925 100 D HN 0.256 nan 8.370 nan 0.000 0.513 101 F N -1.186 118.919 119.950 0.259 0.000 2.613 101 F HA 0.691 5.220 4.527 0.003 0.000 0.314 101 F C -0.727 175.052 175.800 -0.034 0.000 1.075 101 F CA -1.942 56.096 58.000 0.064 0.000 0.945 101 F CB 0.995 39.921 39.000 -0.123 0.000 1.310 101 F HN -0.065 nan 8.300 nan 0.000 0.467 102 W N 2.086 123.215 121.300 -0.285 0.000 2.578 102 W HA 0.794 5.455 4.660 0.003 0.000 0.353 102 W C -1.657 174.717 176.519 -0.242 0.000 1.088 102 W CA -0.942 56.012 57.345 -0.653 0.000 1.235 102 W CB 1.372 30.116 29.460 -1.194 0.000 1.362 102 W HN 1.036 nan 8.180 nan 0.000 0.592 103 Q N 0.954 120.831 119.800 0.130 0.000 2.534 103 Q HA 0.370 4.712 4.340 0.003 0.000 0.290 103 Q C -2.373 173.540 176.000 -0.145 0.000 0.991 103 Q CA -0.733 55.095 55.803 0.041 0.000 0.783 103 Q CB 2.772 31.524 28.738 0.023 0.000 1.470 103 Q HN 0.631 nan 8.270 nan 0.000 0.406 104 Y N 0.889 121.148 120.300 -0.068 0.000 2.342 104 Y HA 0.357 4.909 4.550 0.003 0.000 0.334 104 Y C -0.204 175.554 175.900 -0.237 0.000 1.067 104 Y CA -0.523 57.516 58.100 -0.101 0.000 1.128 104 Y CB 1.323 39.796 38.460 0.021 0.000 1.200 104 Y HN 0.548 nan 8.280 nan 0.000 0.464 105 H N 2.827 122.034 119.070 0.227 0.000 2.360 105 H HA 0.161 4.719 4.556 0.003 0.000 0.233 105 H C -0.838 174.556 175.328 0.111 0.000 1.473 105 H CA -0.744 55.369 56.048 0.107 0.000 1.352 105 H CB -0.122 29.634 29.762 -0.010 0.000 1.493 105 H HN 0.703 nan 8.280 nan 0.000 0.533 106 D N 0.538 121.065 120.400 0.211 0.000 2.443 106 D HA 0.105 4.747 4.640 0.003 0.000 0.239 106 D C 1.487 177.864 176.300 0.128 0.000 1.136 106 D CA 0.944 55.038 54.000 0.158 0.000 0.879 106 D CB 1.055 41.906 40.800 0.086 0.000 1.195 106 D HN 0.763 nan 8.370 nan 0.000 0.443 107 G N 1.143 110.026 108.800 0.138 0.000 2.168 107 G HA2 -0.268 3.694 3.960 0.003 0.000 0.257 107 G HA3 -0.268 3.694 3.960 0.003 0.000 0.257 107 G C 0.108 174.996 174.900 -0.021 0.000 0.997 107 G CA 0.298 45.449 45.100 0.085 0.000 0.708 107 G HN 0.588 nan 8.290 nan 0.000 0.520 108 C N -0.507 118.757 119.300 -0.061 0.000 2.563 108 C HA 0.997 5.458 4.460 0.003 0.000 0.314 108 C C 0.659 175.378 174.990 -0.452 0.000 1.199 108 C CA 0.197 59.084 59.018 -0.219 0.000 1.564 108 C CB 1.240 28.888 27.740 -0.154 0.000 2.173 108 C HN 1.632 nan 8.230 nan 0.000 0.485 109 G N 0.910 109.288 108.800 -0.703 0.000 2.361 109 G HA2 0.384 4.346 3.960 0.003 0.000 0.299 109 G HA3 0.384 4.346 3.960 0.003 0.000 0.299 109 G C 0.386 174.830 174.900 -0.760 0.000 1.544 109 G CA 0.287 44.778 45.100 -1.014 0.000 0.860 109 G HN 1.020 nan 8.290 nan 0.000 0.610 110 S N -1.080 114.458 115.700 -0.269 0.000 2.419 110 S HA -0.179 4.293 4.470 0.003 0.000 0.235 110 S C 1.917 176.528 174.600 0.019 0.000 1.019 110 S CA 2.343 60.534 58.200 -0.015 0.000 0.982 110 S CB -0.608 62.712 63.200 0.199 0.000 0.789 110 S HN 1.426 nan 8.310 nan 0.000 0.490 111 W N 2.960 124.305 121.300 0.074 0.000 2.658 111 W HA 0.419 5.081 4.660 0.003 0.000 0.263 111 W C 0.549 177.091 176.519 0.038 0.000 1.274 111 W CA 0.008 57.384 57.345 0.052 0.000 1.343 111 W CB -0.816 28.673 29.460 0.049 0.000 1.106 111 W HN 0.181 nan 8.180 nan 0.000 0.615 112 V N 1.930 121.500 119.914 -0.574 0.000 2.530 112 V HA 0.202 4.324 4.120 0.003 0.000 0.282 112 V C 1.330 177.338 176.094 -0.143 0.000 1.048 112 V CA -0.439 61.687 62.300 -0.291 0.000 0.997 112 V CB 1.617 33.212 31.823 -0.380 0.000 0.987 112 V HN 0.205 nan 8.190 nan 0.000 0.477 113 Q N 1.578 121.350 119.800 -0.046 0.000 2.119 113 Q HA -0.048 4.294 4.340 0.003 0.000 0.201 113 Q C 0.883 176.859 176.000 -0.039 0.000 0.972 113 Q CA 1.027 56.816 55.803 -0.023 0.000 0.847 113 Q CB -0.395 28.347 28.738 0.007 0.000 0.903 113 Q HN 1.008 nan 8.270 nan 0.000 0.433 114 D N 1.810 122.181 120.400 -0.049 0.000 2.479 114 D HA -0.056 4.586 4.640 0.003 0.000 0.257 114 D C -1.694 174.568 176.300 -0.063 0.000 1.230 114 D CA -1.203 52.768 54.000 -0.049 0.000 0.912 114 D CB 1.052 41.822 40.800 -0.049 0.000 1.130 114 D HN -0.059 nan 8.370 nan 0.000 0.515 115 P HA -0.104 nan 4.420 nan 0.000 0.219 115 P C 0.880 178.148 177.300 -0.054 0.000 1.146 115 P CA 1.220 64.292 63.100 -0.046 0.000 0.808 115 P CB 0.177 31.859 31.700 -0.030 0.000 0.779 116 A N -0.192 122.597 122.820 -0.052 0.000 2.015 116 A HA -0.129 4.192 4.320 0.003 0.000 0.219 116 A C 1.350 178.886 177.584 -0.080 0.000 1.163 116 A CA 1.257 53.262 52.037 -0.054 0.000 0.646 116 A CB -0.651 18.325 19.000 -0.041 0.000 0.806 116 A HN 0.193 nan 8.150 nan 0.000 0.448 117 K N 0.923 121.263 120.400 -0.100 0.000 3.045 117 K HA 0.239 4.561 4.320 0.003 0.000 0.214 117 K C -0.829 175.657 176.600 -0.191 0.000 1.213 117 K CA -0.213 55.991 56.287 -0.138 0.000 1.111 117 K CB 0.476 32.900 32.500 -0.127 0.000 1.454 117 K HN 0.314 nan 8.250 nan 0.000 0.498 118 Q N 0.809 120.506 119.800 -0.171 0.000 2.348 118 Q HA 0.461 4.803 4.340 0.003 0.000 0.271 118 Q C -0.172 175.713 176.000 -0.192 0.000 1.067 118 Q CA -0.624 55.075 55.803 -0.173 0.000 0.839 118 Q CB 2.359 31.037 28.738 -0.101 0.000 1.354 118 Q HN 0.338 nan 8.270 nan 0.000 0.447 119 I N 1.119 121.577 120.570 -0.186 0.000 2.388 119 I HA 0.139 4.311 4.170 0.003 0.000 0.281 119 I C 0.331 176.468 176.117 0.033 0.000 1.046 119 I CA -0.492 60.681 61.300 -0.212 0.000 1.187 119 I CB 1.382 39.161 38.000 -0.367 0.000 1.351 119 I HN 0.351 nan 8.210 nan 0.000 0.472 120 S N 4.047 119.810 115.700 0.105 0.000 2.516 120 S HA 0.046 4.518 4.470 0.003 0.000 0.282 120 S C 1.176 175.856 174.600 0.135 0.000 1.286 120 S CA -0.236 58.047 58.200 0.137 0.000 1.066 120 S CB 1.182 64.466 63.200 0.141 0.000 0.884 120 S HN 0.500 nan 8.310 nan 0.000 0.491 121 V N 5.029 124.834 119.914 -0.182 0.000 2.490 121 V HA -0.093 4.029 4.120 0.003 0.000 0.250 121 V C 2.340 178.297 176.094 -0.229 0.000 1.061 121 V CA 2.447 64.345 62.300 -0.670 0.000 1.064 121 V CB -0.649 30.631 31.823 -0.905 0.000 0.670 121 V HN 1.046 nan 8.190 nan 0.000 0.461 122 E N 0.261 120.427 120.200 -0.057 0.000 2.110 122 E HA -0.219 4.133 4.350 0.003 0.000 0.193 122 E C 1.183 177.911 176.600 0.213 0.000 0.988 122 E CA 1.605 58.036 56.400 0.052 0.000 0.804 122 E CB -0.023 29.695 29.700 0.031 0.000 0.745 122 E HN 0.917 nan 8.360 nan 0.000 0.458 123 D N -1.662 118.829 120.400 0.152 0.000 2.440 123 D HA 0.077 4.718 4.640 0.003 0.000 0.216 123 D C -0.441 175.802 176.300 -0.095 0.000 1.150 123 D CA -0.157 53.847 54.000 0.006 0.000 0.832 123 D CB -0.307 40.373 40.800 -0.200 0.000 0.992 123 D HN 0.106 nan 8.370 nan 0.000 0.502 124 H N -0.423 118.886 119.070 0.398 0.000 2.747 124 H HA 0.553 5.110 4.556 0.003 0.000 0.371 124 H C -0.811 174.941 175.328 0.707 0.000 1.161 124 H CA -0.874 55.474 56.048 0.500 0.000 1.167 124 H CB 2.356 32.412 29.762 0.490 0.000 1.732 124 H HN -0.199 nan 8.280 nan 0.000 0.544 125 K N 1.808 122.695 120.400 0.812 0.000 2.378 125 K HA 0.418 4.740 4.320 0.003 0.000 0.252 125 K C -1.114 175.828 176.600 0.570 0.000 0.931 125 K CA -0.785 55.928 56.287 0.709 0.000 0.794 125 K CB 1.880 34.776 32.500 0.661 0.000 1.181 125 K HN 0.332 nan 8.250 nan 0.000 0.425 126 V N 2.499 122.657 119.914 0.407 0.000 2.572 126 V HA 0.043 4.165 4.120 0.003 0.000 0.291 126 V C 0.364 176.545 176.094 0.145 0.000 1.039 126 V CA 0.018 62.408 62.300 0.149 0.000 1.055 126 V CB 1.230 33.062 31.823 0.015 0.000 0.969 126 V HN 0.746 nan 8.190 nan 0.000 0.482 127 S N 4.712 120.347 115.700 -0.107 0.000 2.489 127 S HA 0.564 5.036 4.470 0.003 0.000 0.291 127 S C 0.262 174.596 174.600 -0.443 0.000 1.151 127 S CA -0.758 57.249 58.200 -0.321 0.000 1.082 127 S CB 0.792 63.408 63.200 -0.973 0.000 1.019 127 S HN 0.593 nan 8.310 nan 0.000 0.492 128 L N 4.167 125.209 121.223 -0.302 0.000 2.857 128 L HA 0.339 4.681 4.340 0.003 0.000 0.249 128 L C 2.024 178.643 176.870 -0.418 0.000 1.172 128 L CA -0.010 54.671 54.840 -0.266 0.000 0.980 128 L CB -0.153 41.936 42.059 0.050 0.000 1.299 128 L HN 0.751 nan 8.230 nan 0.000 0.535 129 E N 2.020 121.886 120.200 -0.558 0.000 2.085 129 E HA -0.205 4.146 4.350 0.003 0.000 0.194 129 E C -0.706 175.638 176.600 -0.427 0.000 0.994 129 E CA 1.526 57.697 56.400 -0.381 0.000 0.801 129 E CB -0.375 29.189 29.700 -0.227 0.000 0.743 129 E HN 0.271 nan 8.360 nan 0.000 0.453 130 P HA -0.153 nan 4.420 nan 0.000 0.218 130 P C 0.403 177.395 177.300 -0.513 0.000 1.148 130 P CA 1.395 64.134 63.100 -0.603 0.000 0.822 130 P CB -0.155 31.062 31.700 -0.805 0.000 0.784 131 Y N -0.802 119.298 120.300 -0.334 0.000 2.220 131 Y HA -0.039 4.512 4.550 0.003 0.000 0.291 131 Y C 2.588 178.516 175.900 0.046 0.000 1.129 131 Y CA 0.547 58.476 58.100 -0.284 0.000 1.161 131 Y CB -0.658 37.393 38.460 -0.682 0.000 0.997 131 Y HN -0.204 nan 8.280 nan 0.000 0.522 132 R N 0.499 121.048 120.500 0.082 0.000 2.080 132 R HA -0.146 4.196 4.340 0.003 0.000 0.236 132 R C 2.351 178.709 176.300 0.097 0.000 1.137 132 R CA 1.519 57.680 56.100 0.102 0.000 0.943 132 R CB -0.378 29.949 30.300 0.045 0.000 0.846 132 R HN 0.338 nan 8.270 nan 0.000 0.431 133 R N 0.553 121.087 120.500 0.057 0.000 2.096 133 R HA -0.148 4.194 4.340 0.003 0.000 0.240 133 R C 2.154 178.529 176.300 0.125 0.000 1.139 133 R CA 1.331 57.478 56.100 0.079 0.000 0.952 133 R CB -0.211 30.134 30.300 0.075 0.000 0.854 133 R HN 0.289 nan 8.270 nan 0.000 0.436 134 E N 0.203 120.505 120.200 0.170 0.000 2.106 134 E HA -0.122 4.230 4.350 0.003 0.000 0.192 134 E C 1.959 178.755 176.600 0.326 0.000 0.984 134 E CA 0.825 57.390 56.400 0.276 0.000 0.806 134 E CB -0.288 29.592 29.700 0.300 0.000 0.750 134 E HN 0.150 nan 8.360 nan 0.000 0.458 135 S N 0.712 116.614 115.700 0.336 0.000 2.370 135 S HA -0.221 4.251 4.470 0.003 0.000 0.226 135 S C 2.052 176.707 174.600 0.092 0.000 1.033 135 S CA 1.597 59.871 58.200 0.124 0.000 1.011 135 S CB -0.000 63.246 63.200 0.077 0.000 0.852 135 S HN 0.046 nan 8.310 nan 0.000 0.457 136 R N 1.065 121.624 120.500 0.098 0.000 2.096 136 R HA 0.056 4.397 4.340 0.003 0.000 0.235 136 R C 2.256 178.597 176.300 0.068 0.000 1.127 136 R CA 1.578 57.719 56.100 0.068 0.000 0.968 136 R CB -0.193 30.140 30.300 0.054 0.000 0.861 136 R HN 0.436 nan 8.270 nan 0.000 0.440 137 K N -0.583 119.870 120.400 0.088 0.000 2.026 137 K HA -0.068 4.254 4.320 0.003 0.000 0.208 137 K C 2.111 178.726 176.600 0.026 0.000 1.048 137 K CA 1.410 57.737 56.287 0.067 0.000 0.929 137 K CB -0.277 32.282 32.500 0.099 0.000 0.713 137 K HN 0.200 nan 8.250 nan 0.000 0.439 138 A N 1.718 124.565 122.820 0.045 0.000 1.883 138 A HA -0.187 4.135 4.320 0.003 0.000 0.217 138 A C 2.196 179.739 177.584 -0.069 0.000 1.186 138 A CA 1.360 53.346 52.037 -0.084 0.000 0.624 138 A CB -0.685 18.331 19.000 0.026 0.000 0.822 138 A HN 0.217 nan 8.150 nan 0.000 0.444 139 L N -0.376 120.929 121.223 0.137 0.000 2.046 139 L HA -0.169 4.173 4.340 0.003 0.000 0.208 139 L C 2.372 179.327 176.870 0.142 0.000 1.077 139 L CA 2.181 57.167 54.840 0.243 0.000 0.747 139 L CB -0.342 41.799 42.059 0.137 0.000 0.896 139 L HN 0.350 nan 8.230 nan 0.000 0.432 140 K N -0.640 119.793 120.400 0.056 0.000 2.063 140 K HA -0.173 4.149 4.320 0.003 0.000 0.208 140 K C 2.019 178.622 176.600 0.005 0.000 1.048 140 K CA 1.897 58.203 56.287 0.032 0.000 0.928 140 K CB -0.291 32.220 32.500 0.018 0.000 0.713 140 K HN 0.310 nan 8.250 nan 0.000 0.442 141 I N 0.017 120.542 120.570 -0.074 0.000 2.226 141 I HA -0.256 3.915 4.170 0.003 0.000 0.245 141 I C 1.902 177.960 176.117 -0.098 0.000 1.100 141 I CA 1.351 62.570 61.300 -0.136 0.000 1.374 141 I CB -0.255 37.587 38.000 -0.262 0.000 1.057 141 I HN 0.073 nan 8.210 nan 0.000 0.413 142 F N 1.133 121.082 119.950 -0.002 0.000 2.069 142 F HA -0.245 4.284 4.527 0.003 0.000 0.298 142 F C 2.521 178.316 175.800 -0.007 0.000 1.113 142 F CA 1.322 59.315 58.000 -0.012 0.000 1.214 142 F CB -0.427 38.556 39.000 -0.028 0.000 0.978 142 F HN -0.119 nan 8.300 nan 0.000 0.474 143 K N 0.171 120.691 120.400 0.200 0.000 2.281 143 K HA -0.165 4.157 4.320 0.003 0.000 0.203 143 K C 2.167 178.809 176.600 0.070 0.000 1.046 143 K CA 1.530 57.882 56.287 0.108 0.000 0.938 143 K CB -0.400 32.150 32.500 0.082 0.000 0.737 143 K HN 0.342 nan 8.250 nan 0.000 0.458 144 S N 0.446 116.180 115.700 0.057 0.000 2.395 144 S HA -0.011 4.461 4.470 0.003 0.000 0.225 144 S C 2.172 176.794 174.600 0.036 0.000 1.027 144 S CA 0.694 58.914 58.200 0.033 0.000 0.965 144 S CB 0.068 63.276 63.200 0.013 0.000 0.812 144 S HN 0.262 nan 8.310 nan 0.000 0.482 145 A N -0.263 122.588 122.820 0.052 0.000 2.072 145 A HA 0.402 4.724 4.320 0.003 0.000 0.216 145 A C 1.112 178.729 177.584 0.055 0.000 1.156 145 A CA 0.577 52.644 52.037 0.051 0.000 0.701 145 A CB -0.658 18.381 19.000 0.065 0.000 0.816 145 A HN 0.690 nan 8.150 nan 0.000 0.458 146 C N -0.239 119.102 119.300 0.067 0.000 2.888 146 C HA 0.553 5.015 4.460 0.003 0.000 0.308 146 C C 0.262 175.277 174.990 0.043 0.000 1.213 146 C CA -0.139 58.910 59.018 0.052 0.000 1.461 146 C CB 1.484 29.258 27.740 0.057 0.000 1.934 146 C HN 0.599 nan 8.230 nan 0.000 0.474 147 D N 2.312 122.730 120.400 0.029 0.000 2.354 147 D HA 0.140 4.782 4.640 0.003 0.000 0.209 147 D C 0.033 176.342 176.300 0.016 0.000 1.015 147 D CA 0.320 54.333 54.000 0.023 0.000 0.867 147 D CB 0.114 40.926 40.800 0.019 0.000 0.933 147 D HN 0.298 nan 8.370 nan 0.000 0.520 148 L N 1.186 122.415 121.223 0.011 0.000 2.377 148 L HA 0.485 4.827 4.340 0.003 0.000 0.270 148 L C -1.505 175.361 176.870 -0.006 0.000 0.991 148 L CA -0.942 53.897 54.840 -0.002 0.000 0.851 148 L CB 1.864 43.917 42.059 -0.010 0.000 1.218 148 L HN -0.161 nan 8.230 nan 0.000 0.420 149 V N 4.273 124.183 119.914 -0.007 0.000 2.588 149 V HA 0.530 4.651 4.120 0.003 0.000 0.304 149 V C -0.468 175.612 176.094 -0.023 0.000 1.042 149 V CA -0.703 61.583 62.300 -0.025 0.000 0.877 149 V CB 2.063 33.880 31.823 -0.010 0.000 0.996 149 V HN 0.715 nan 8.190 nan 0.000 0.425 150 E N 3.904 124.092 120.200 -0.019 0.000 2.158 150 E HA 0.424 4.776 4.350 0.003 0.000 0.271 150 E C -0.515 176.083 176.600 -0.003 0.000 0.911 150 E CA -0.859 55.548 56.400 0.011 0.000 0.767 150 E CB 1.414 31.140 29.700 0.042 0.000 1.120 150 E HN 0.582 nan 8.360 nan 0.000 0.405 151 R N 3.665 124.163 120.500 -0.003 0.000 2.296 151 R HA 0.269 4.611 4.340 0.003 0.000 0.327 151 R C 0.263 176.569 176.300 0.011 0.000 1.137 151 R CA 0.231 56.315 56.100 -0.028 0.000 1.020 151 R CB 0.470 30.764 30.300 -0.009 0.000 1.110 151 R HN 0.642 nan 8.270 nan 0.000 0.499 152 A N 2.801 125.614 122.820 -0.013 0.000 1.970 152 A HA 0.017 4.339 4.320 0.003 0.000 0.216 152 A C 0.586 178.201 177.584 0.052 0.000 1.170 152 A CA 1.250 53.318 52.037 0.051 0.000 0.645 152 A CB 0.093 19.084 19.000 -0.016 0.000 0.816 152 A HN 0.747 nan 8.150 nan 0.000 0.447 153 S N -2.979 112.713 115.700 -0.012 0.000 2.694 153 S HA 0.356 4.828 4.470 0.003 0.000 0.273 153 S C 0.457 175.035 174.600 -0.035 0.000 1.180 153 S CA 0.100 58.309 58.200 0.015 0.000 0.864 153 S CB -0.290 62.932 63.200 0.037 0.000 1.198 153 S HN 0.535 nan 8.310 nan 0.000 0.499 154 I N 1.764 122.331 120.570 -0.004 0.000 2.315 154 I HA -0.046 4.126 4.170 0.003 0.000 0.251 154 I C 0.971 176.953 176.117 -0.225 0.000 1.125 154 I CA 2.528 63.822 61.300 -0.010 0.000 1.392 154 I CB -0.464 37.626 38.000 0.150 0.000 1.065 154 I HN 0.800 nan 8.210 nan 0.000 0.424 155 D N -1.558 118.681 120.400 -0.269 0.000 2.582 155 D HA 0.180 4.822 4.640 0.003 0.000 0.246 155 D C -0.097 176.003 176.300 -0.332 0.000 1.334 155 D CA -0.151 53.557 54.000 -0.487 0.000 0.805 155 D CB -0.290 40.228 40.800 -0.471 0.000 1.087 155 D HN 0.352 nan 8.370 nan 0.000 0.499 156 E N 0.093 120.118 120.200 -0.291 0.000 2.292 156 E HA 0.524 4.876 4.350 0.003 0.000 0.272 156 E C -0.911 175.399 176.600 -0.482 0.000 0.881 156 E CA -1.117 55.033 56.400 -0.416 0.000 0.754 156 E CB 3.167 32.680 29.700 -0.312 0.000 1.201 156 E HN 0.078 nan 8.360 nan 0.000 0.425 157 V N -0.877 118.602 119.914 -0.726 0.000 3.040 157 V HA 0.688 4.810 4.120 0.003 0.000 0.312 157 V C -1.069 174.558 176.094 -0.778 0.000 1.115 157 V CA -0.908 60.999 62.300 -0.656 0.000 0.998 157 V CB 1.361 32.692 31.823 -0.820 0.000 1.042 157 V HN 0.535 nan 8.190 nan 0.000 0.433 158 F N 1.691 121.435 119.950 -0.342 0.000 2.480 158 F HA 0.813 5.342 4.527 0.004 0.000 0.329 158 F C -0.147 175.513 175.800 -0.233 0.000 1.091 158 F CA -0.710 57.144 58.000 -0.243 0.000 0.972 158 F CB 2.027 40.931 39.000 -0.160 0.000 1.150 158 F HN 0.348 nan 8.300 nan 0.000 0.467 159 L N 2.284 123.513 121.223 0.011 0.000 2.386 159 L HA 0.408 4.750 4.340 0.003 0.000 0.271 159 L C -1.077 175.802 176.870 0.015 0.000 0.993 159 L CA -0.938 53.890 54.840 -0.020 0.000 0.819 159 L CB 1.862 43.891 42.059 -0.050 0.000 1.294 159 L HN 0.454 nan 8.230 nan 0.000 0.414 160 D N 3.285 123.688 120.400 0.004 0.000 2.347 160 D HA 0.266 4.908 4.640 0.003 0.000 0.235 160 D C 0.285 176.590 176.300 0.007 0.000 1.149 160 D CA -0.103 53.900 54.000 0.005 0.000 0.850 160 D CB 1.447 42.247 40.800 0.000 0.000 1.061 160 D HN 0.445 nan 8.370 nan 0.000 0.487 161 L N 3.194 124.422 121.223 0.007 0.000 2.653 161 L HA 0.254 4.596 4.340 0.003 0.000 0.231 161 L C 2.238 179.114 176.870 0.011 0.000 1.153 161 L CA -0.228 54.618 54.840 0.009 0.000 0.933 161 L CB 0.391 42.453 42.059 0.005 0.000 1.175 161 L HN 0.462 nan 8.230 nan 0.000 0.473 162 G N 0.720 109.524 108.800 0.007 0.000 2.476 162 G HA2 -0.295 3.666 3.960 0.003 0.000 0.218 162 G HA3 -0.295 3.666 3.960 0.003 0.000 0.218 162 G C 1.702 176.629 174.900 0.045 0.000 1.164 162 G CA 0.627 45.730 45.100 0.006 0.000 0.768 162 G HN 0.221 nan 8.290 nan 0.000 0.560 163 R N 0.224 120.748 120.500 0.041 0.000 2.073 163 R HA 0.100 4.442 4.340 0.003 0.000 0.234 163 R C 2.671 179.036 176.300 0.108 0.000 1.134 163 R CA 0.966 57.114 56.100 0.080 0.000 0.952 163 R CB -0.740 29.591 30.300 0.051 0.000 0.850 163 R HN 0.485 nan 8.270 nan 0.000 0.433 164 I N -0.535 120.070 120.570 0.059 0.000 2.163 164 I HA -0.380 3.792 4.170 0.003 0.000 0.243 164 I C 2.118 178.252 176.117 0.028 0.000 1.085 164 I CA 1.242 62.565 61.300 0.037 0.000 1.347 164 I CB -0.314 37.694 38.000 0.014 0.000 1.044 164 I HN 0.202 nan 8.210 nan 0.000 0.408 165 C N 0.138 119.454 119.300 0.028 0.000 2.453 165 C HA -0.183 4.279 4.460 0.003 0.000 0.277 165 C C 2.751 177.752 174.990 0.019 0.000 1.262 165 C CA 0.432 59.451 59.018 0.002 0.000 1.718 165 C CB -1.026 26.712 27.740 -0.003 0.000 2.031 165 C HN 0.536 nan 8.230 nan 0.000 0.480 166 F N 2.617 122.526 119.950 -0.068 0.000 2.146 166 F HA -0.095 4.434 4.527 0.004 0.000 0.298 166 F C 2.145 177.928 175.800 -0.027 0.000 1.096 166 F CA 1.718 59.662 58.000 -0.093 0.000 1.275 166 F CB -0.528 38.414 39.000 -0.096 0.000 1.008 166 F HN 0.176 nan 8.300 nan 0.000 0.480 167 N N 0.335 119.111 118.700 0.127 0.000 2.120 167 N HA -0.199 4.543 4.740 0.003 0.000 0.188 167 N C 2.041 177.574 175.510 0.039 0.000 1.024 167 N CA 1.751 54.881 53.050 0.134 0.000 0.852 167 N CB -0.518 38.061 38.487 0.154 0.000 1.003 167 N HN 0.364 nan 8.380 nan 0.000 0.424 168 M N 0.199 119.785 119.600 -0.023 0.000 2.086 168 M HA -0.132 4.350 4.480 0.003 0.000 0.261 168 M C 2.158 178.395 176.300 -0.105 0.000 1.067 168 M CA 1.109 56.373 55.300 -0.059 0.000 1.116 168 M CB -0.285 32.248 32.600 -0.112 0.000 1.348 168 M HN 0.134 nan 8.290 nan 0.000 0.407 169 L N -0.077 121.038 121.223 -0.179 0.000 2.083 169 L HA -0.234 4.107 4.340 0.003 0.000 0.209 169 L C 2.146 178.817 176.870 -0.332 0.000 1.083 169 L CA 1.326 56.027 54.840 -0.231 0.000 0.752 169 L CB -0.013 41.878 42.059 -0.279 0.000 0.899 169 L HN 0.311 nan 8.230 nan 0.000 0.433 170 M N -2.507 116.804 119.600 -0.482 0.000 2.567 170 M HA 0.129 4.611 4.480 0.003 0.000 0.261 170 M C 1.065 176.908 176.300 -0.761 0.000 1.180 170 M CA 1.007 55.885 55.300 -0.703 0.000 1.143 170 M CB 0.016 31.970 32.600 -1.076 0.000 1.319 170 M HN 0.206 nan 8.290 nan 0.000 0.490 171 F N -0.806 119.085 119.950 -0.098 0.000 2.831 171 F HA 0.217 4.746 4.527 0.003 0.000 0.334 171 F C 0.681 176.477 175.800 -0.008 0.000 1.071 171 F CA -0.893 57.093 58.000 -0.023 0.000 1.172 171 F CB 0.592 39.592 39.000 0.000 0.000 1.054 171 F HN -0.066 nan 8.300 nan 0.000 0.572 172 D N 1.467 121.938 120.400 0.118 0.000 2.346 172 D HA 0.004 4.646 4.640 0.003 0.000 0.260 172 D C 0.424 176.776 176.300 0.086 0.000 1.252 172 D CA 0.445 54.501 54.000 0.093 0.000 0.895 172 D CB 0.451 41.285 40.800 0.056 0.000 1.097 172 D HN 0.108 nan 8.370 nan 0.000 0.489 173 N N 2.806 121.559 118.700 0.089 0.000 2.280 173 N HA -0.024 4.718 4.740 0.003 0.000 0.192 173 N C 0.713 176.265 175.510 0.070 0.000 1.109 173 N CA 0.076 53.169 53.050 0.072 0.000 0.855 173 N CB 0.606 39.133 38.487 0.067 0.000 0.974 173 N HN 0.536 nan 8.380 nan 0.000 0.482 174 E N -0.573 119.681 120.200 0.089 0.000 2.460 174 E HA 0.012 4.364 4.350 0.003 0.000 0.200 174 E C -0.212 176.460 176.600 0.121 0.000 1.011 174 E CA -0.161 56.291 56.400 0.086 0.000 0.912 174 E CB 0.261 30.009 29.700 0.080 0.000 0.953 174 E HN 0.268 nan 8.360 nan 0.000 0.494 175 Y N 2.936 123.237 120.300 0.002 0.000 2.309 175 Y HA 0.074 4.626 4.550 0.003 0.000 0.327 175 Y C 0.122 176.016 175.900 -0.009 0.000 1.172 175 Y CA -0.610 57.487 58.100 -0.005 0.000 1.280 175 Y CB 0.532 38.985 38.460 -0.011 0.000 1.234 175 Y HN -0.111 nan 8.280 nan 0.000 0.512 176 E N 4.644 124.510 120.200 -0.557 0.000 2.275 176 E HA 0.262 4.614 4.350 0.003 0.000 0.270 176 E C -0.944 175.350 176.600 -0.510 0.000 0.882 176 E CA -0.703 55.462 56.400 -0.392 0.000 0.758 176 E CB 1.561 31.140 29.700 -0.203 0.000 1.195 176 E HN 0.551 nan 8.360 nan 0.000 0.419 177 L N 1.802 122.841 121.223 -0.306 0.000 2.072 177 L HA -0.001 4.340 4.340 0.003 0.000 0.205 177 L C 1.429 178.204 176.870 -0.159 0.000 1.079 177 L CA 2.056 56.766 54.840 -0.218 0.000 0.752 177 L CB -0.753 41.242 42.059 -0.107 0.000 0.906 177 L HN 0.900 nan 8.230 nan 0.000 0.436 178 T N -5.858 108.620 114.554 -0.127 0.000 2.742 178 T HA 0.529 4.881 4.350 0.003 0.000 0.282 178 T C 1.106 175.754 174.700 -0.087 0.000 1.025 178 T CA -0.222 61.824 62.100 -0.090 0.000 1.020 178 T CB 0.925 69.758 68.868 -0.059 0.000 1.317 178 T HN -0.001 nan 8.240 nan 0.000 0.538 179 G N -0.094 108.669 108.800 -0.062 0.000 2.422 179 G HA2 -0.086 3.876 3.960 0.003 0.000 0.218 179 G HA3 -0.086 3.876 3.960 0.003 0.000 0.218 179 G C 0.839 175.712 174.900 -0.046 0.000 1.146 179 G CA 0.777 45.846 45.100 -0.051 0.000 0.769 179 G HN 0.756 nan 8.290 nan 0.000 0.547 180 D N -1.030 119.345 120.400 -0.042 0.000 2.367 180 D HA 0.173 4.814 4.640 0.003 0.000 0.207 180 D C 0.096 176.373 176.300 -0.037 0.000 1.034 180 D CA -0.078 53.901 54.000 -0.034 0.000 0.861 180 D CB 0.689 41.474 40.800 -0.026 0.000 0.943 180 D HN 0.184 nan 8.370 nan 0.000 0.515 181 L N 0.665 121.857 121.223 -0.051 0.000 2.365 181 L HA 0.417 4.759 4.340 0.003 0.000 0.273 181 L C -0.715 176.114 176.870 -0.070 0.000 1.000 181 L CA -0.491 54.319 54.840 -0.051 0.000 0.819 181 L CB 1.630 43.661 42.059 -0.047 0.000 1.284 181 L HN -0.351 nan 8.230 nan 0.000 0.418 182 K N 3.995 124.367 120.400 -0.046 0.000 2.395 182 K HA 0.433 4.755 4.320 0.003 0.000 0.247 182 K C 0.630 177.227 176.600 -0.006 0.000 0.973 182 K CA -0.850 55.412 56.287 -0.041 0.000 0.828 182 K CB 2.310 34.797 32.500 -0.022 0.000 1.272 182 K HN 0.574 nan 8.250 nan 0.000 0.439 183 L N 1.854 123.094 121.223 0.029 0.000 2.083 183 L HA -0.228 4.113 4.340 0.003 0.000 0.209 183 L C 2.433 179.321 176.870 0.031 0.000 1.083 183 L CA 1.606 56.479 54.840 0.055 0.000 0.752 183 L CB -0.381 41.746 42.059 0.114 0.000 0.899 183 L HN 0.690 nan 8.230 nan 0.000 0.433 184 K N -0.566 119.850 120.400 0.027 0.000 2.103 184 K HA -0.219 4.103 4.320 0.003 0.000 0.207 184 K C 1.189 177.796 176.600 0.013 0.000 1.048 184 K CA 1.894 58.190 56.287 0.015 0.000 0.930 184 K CB -0.247 32.265 32.500 0.021 0.000 0.716 184 K HN 0.290 nan 8.250 nan 0.000 0.444 185 D N 0.956 121.363 120.400 0.013 0.000 2.216 185 D HA 0.045 4.687 4.640 0.003 0.000 0.208 185 D C 2.060 178.369 176.300 0.015 0.000 0.960 185 D CA 1.153 55.160 54.000 0.012 0.000 0.861 185 D CB 0.002 40.805 40.800 0.006 0.000 0.985 185 D HN 0.380 nan 8.370 nan 0.000 0.493 186 A N 0.929 123.757 122.820 0.013 0.000 1.902 186 A HA -0.086 4.236 4.320 0.003 0.000 0.217 186 A C 2.021 179.626 177.584 0.036 0.000 1.181 186 A CA 0.974 53.020 52.037 0.015 0.000 0.623 186 A CB -0.556 18.450 19.000 0.010 0.000 0.818 186 A HN 0.221 nan 8.150 nan 0.000 0.443 187 L N 0.708 121.958 121.223 0.044 0.000 2.741 187 L HA 0.052 4.393 4.340 0.003 0.000 0.237 187 L C 2.022 178.923 176.870 0.051 0.000 1.178 187 L CA 0.471 55.355 54.840 0.072 0.000 0.973 187 L CB -0.058 42.040 42.059 0.065 0.000 1.255 187 L HN 0.460 nan 8.230 nan 0.000 0.498 188 S N -0.312 115.412 115.700 0.039 0.000 2.392 188 S HA -0.237 4.235 4.470 0.003 0.000 0.232 188 S C 1.621 176.253 174.600 0.054 0.000 1.041 188 S CA 1.759 59.979 58.200 0.034 0.000 1.026 188 S CB -0.351 62.868 63.200 0.031 0.000 0.845 188 S HN 0.486 nan 8.310 nan 0.000 0.465 189 N N 1.673 120.420 118.700 0.078 0.000 2.039 189 N HA 0.051 4.793 4.740 0.003 0.000 0.193 189 N C 1.615 177.199 175.510 0.123 0.000 1.044 189 N CA 1.231 54.344 53.050 0.105 0.000 0.847 189 N CB -0.720 37.840 38.487 0.120 0.000 1.030 189 N HN 0.373 nan 8.380 nan 0.000 0.422 190 I N 1.374 122.009 120.570 0.109 0.000 2.208 190 I HA -0.216 3.956 4.170 0.003 0.000 0.245 190 I C 1.877 178.027 176.117 0.056 0.000 1.097 190 I CA 1.385 62.695 61.300 0.018 0.000 1.363 190 I CB -0.028 37.840 38.000 -0.220 0.000 1.051 190 I HN 0.098 nan 8.210 nan 0.000 0.413 191 R N -0.178 120.325 120.500 0.006 0.000 2.148 191 R HA -0.099 4.243 4.340 0.003 0.000 0.223 191 R C 1.966 178.306 176.300 0.066 0.000 1.088 191 R CA 1.316 57.405 56.100 -0.018 0.000 0.985 191 R CB -0.210 30.029 30.300 -0.102 0.000 0.880 191 R HN 0.507 nan 8.270 nan 0.000 0.451 192 E N 0.187 120.438 120.200 0.086 0.000 2.216 192 E HA 0.038 4.390 4.350 0.003 0.000 0.192 192 E C 1.947 178.617 176.600 0.117 0.000 0.973 192 E CA 0.526 56.973 56.400 0.079 0.000 0.851 192 E CB 0.133 29.869 29.700 0.060 0.000 0.804 192 E HN 0.273 nan 8.360 nan 0.000 0.477 193 A N 1.270 124.202 122.820 0.188 0.000 1.883 193 A HA -0.213 4.108 4.320 0.003 0.000 0.217 193 A C 1.978 179.710 177.584 0.246 0.000 1.186 193 A CA 1.235 53.416 52.037 0.239 0.000 0.624 193 A CB -0.728 18.502 19.000 0.384 0.000 0.822 193 A HN 0.343 nan 8.150 nan 0.000 0.444 194 F N 0.749 120.804 119.950 0.176 0.000 2.075 194 F HA -0.168 4.360 4.527 0.003 0.000 0.297 194 F C 1.983 177.881 175.800 0.162 0.000 1.113 194 F CA 1.440 59.531 58.000 0.150 0.000 1.218 194 F CB -0.290 38.827 39.000 0.195 0.000 0.984 194 F HN 0.147 nan 8.300 nan 0.000 0.472 195 I N 0.927 121.411 120.570 -0.142 0.000 2.335 195 I HA -0.223 3.948 4.170 0.003 0.000 0.251 195 I C 2.721 178.737 176.117 -0.169 0.000 1.129 195 I CA 1.547 62.710 61.300 -0.229 0.000 1.402 195 I CB -2.129 35.836 38.000 -0.058 0.000 1.069 195 I HN 0.345 nan 8.210 nan 0.000 0.424 196 G N 0.166 108.918 108.800 -0.081 0.000 2.422 196 G HA2 -0.120 3.842 3.960 0.003 0.000 0.218 196 G HA3 -0.120 3.842 3.960 0.003 0.000 0.218 196 G C 1.469 176.266 174.900 -0.172 0.000 1.146 196 G CA 0.989 46.039 45.100 -0.082 0.000 0.769 196 G HN 0.562 nan 8.290 nan 0.000 0.547 197 G N -0.029 108.618 108.800 -0.255 0.000 2.155 197 G HA2 -0.307 3.654 3.960 0.003 0.000 0.257 197 G HA3 -0.307 3.654 3.960 0.003 0.000 0.257 197 G C 1.049 175.542 174.900 -0.680 0.000 0.983 197 G CA 0.682 45.444 45.100 -0.564 0.000 0.676 197 G HN 0.501 nan 8.290 nan 0.000 0.528 198 N N -0.472 117.968 118.700 -0.433 0.000 2.422 198 N HA 0.090 4.832 4.740 0.003 0.000 0.181 198 N C 1.092 176.426 175.510 -0.294 0.000 1.080 198 N CA 0.861 53.735 53.050 -0.294 0.000 0.893 198 N CB -0.068 38.346 38.487 -0.123 0.000 0.973 198 N HN 0.785 nan 8.380 nan 0.000 0.456 199 Y N 0.779 120.890 120.300 -0.315 0.000 2.330 199 Y HA 0.382 4.934 4.550 0.003 0.000 0.341 199 Y C 0.259 175.994 175.900 -0.275 0.000 1.278 199 Y CA -1.324 56.560 58.100 -0.361 0.000 1.453 199 Y CB 0.144 38.054 38.460 -0.917 0.000 1.342 199 Y HN -0.206 nan 8.280 nan 0.000 0.590 200 D N 1.148 121.556 120.400 0.012 0.000 2.163 200 D HA 0.250 4.892 4.640 0.003 0.000 0.248 200 D C 1.047 177.455 176.300 0.180 0.000 1.035 200 D CA -0.621 53.394 54.000 0.025 0.000 0.872 200 D CB 1.066 41.895 40.800 0.047 0.000 1.183 200 D HN 0.697 nan 8.370 nan 0.000 0.445 201 I N 0.547 121.214 120.570 0.161 0.000 2.394 201 I HA -0.089 4.083 4.170 0.003 0.000 0.251 201 I C 0.947 177.197 176.117 0.222 0.000 1.136 201 I CA 1.078 62.529 61.300 0.251 0.000 1.425 201 I CB -0.261 37.844 38.000 0.176 0.000 1.079 201 I HN 0.312 nan 8.210 nan 0.000 0.425 202 N N 0.921 119.711 118.700 0.150 0.000 2.521 202 N HA 0.049 4.790 4.740 0.003 0.000 0.188 202 N C 0.150 175.745 175.510 0.140 0.000 1.146 202 N CA -0.173 52.944 53.050 0.112 0.000 0.893 202 N CB 0.212 38.747 38.487 0.080 0.000 0.975 202 N HN 0.332 nan 8.380 nan 0.000 0.451 203 S N 0.183 116.027 115.700 0.240 0.000 2.579 203 S HA 0.062 4.534 4.470 0.003 0.000 0.275 203 S C -0.008 174.780 174.600 0.313 0.000 1.345 203 S CA -0.297 58.089 58.200 0.311 0.000 1.031 203 S CB 0.620 64.043 63.200 0.370 0.000 0.892 203 S HN 0.205 nan 8.310 nan 0.000 0.529 204 H N 0.990 120.185 119.070 0.208 0.000 2.615 204 H HA 0.229 4.787 4.556 0.003 0.000 0.363 204 H C 0.275 175.652 175.328 0.080 0.000 1.148 204 H CA -0.209 55.913 56.048 0.124 0.000 1.401 204 H CB 0.477 30.289 29.762 0.083 0.000 1.461 204 H HN 0.373 nan 8.280 nan 0.000 0.588 205 L N 3.677 124.883 121.223 -0.027 0.000 2.472 205 L HA 0.114 4.456 4.340 0.003 0.000 0.260 205 L C -1.713 175.217 176.870 0.100 0.000 1.209 205 L CA -1.686 52.977 54.840 -0.296 0.000 0.817 205 L CB 0.062 41.797 42.059 -0.539 0.000 1.106 205 L HN 0.432 nan 8.230 nan 0.000 0.479 206 P HA 0.102 nan 4.420 nan 0.000 0.274 206 P C -0.591 176.910 177.300 0.335 0.000 1.256 206 P CA -0.484 62.759 63.100 0.238 0.000 0.795 206 P CB 0.607 32.446 31.700 0.231 0.000 1.038 207 L N 0.927 122.262 121.223 0.186 0.000 2.483 207 L HA 0.098 4.440 4.340 0.003 0.000 0.276 207 L C 1.263 178.130 176.870 -0.004 0.000 1.213 207 L CA -0.402 54.479 54.840 0.068 0.000 0.843 207 L CB -0.249 41.816 42.059 0.010 0.000 1.107 207 L HN 0.355 nan 8.230 nan 0.000 0.487 208 I N 1.385 121.751 120.570 -0.339 0.000 2.752 208 I HA 0.203 4.374 4.170 0.003 0.000 0.287 208 I C -1.994 173.973 176.117 -0.249 0.000 1.188 208 I CA -1.548 59.388 61.300 -0.607 0.000 1.427 208 I CB 0.015 37.479 38.000 -0.894 0.000 1.365 208 I HN 0.380 nan 8.210 nan 0.000 0.585 209 P HA 0.175 nan 4.420 nan 0.000 0.277 209 P C 0.056 177.302 177.300 -0.090 0.000 1.240 209 P CA -0.262 62.796 63.100 -0.069 0.000 0.798 209 P CB 1.110 32.805 31.700 -0.008 0.000 0.979 210 E N 1.252 121.417 120.200 -0.059 0.000 2.118 210 E HA -0.172 4.180 4.350 0.003 0.000 0.195 210 E C 1.580 178.149 176.600 -0.051 0.000 0.992 210 E CA 1.232 57.598 56.400 -0.056 0.000 0.804 210 E CB -0.121 29.557 29.700 -0.036 0.000 0.741 210 E HN 0.385 nan 8.360 nan 0.000 0.458 211 K N 0.730 121.106 120.400 -0.039 0.000 2.152 211 K HA -0.127 4.195 4.320 0.003 0.000 0.206 211 K C 2.122 178.697 176.600 -0.042 0.000 1.048 211 K CA 0.361 56.628 56.287 -0.033 0.000 0.933 211 K CB -0.490 31.998 32.500 -0.020 0.000 0.721 211 K HN 0.128 nan 8.250 nan 0.000 0.447 212 I N 2.079 122.614 120.570 -0.058 0.000 2.286 212 I HA -0.244 3.928 4.170 0.003 0.000 0.248 212 I C 1.681 177.750 176.117 -0.079 0.000 1.115 212 I CA 1.448 62.705 61.300 -0.071 0.000 1.392 212 I CB -0.142 37.791 38.000 -0.112 0.000 1.065 212 I HN 0.058 nan 8.210 nan 0.000 0.418 213 K N 0.149 120.499 120.400 -0.083 0.000 2.293 213 K HA -0.196 4.125 4.320 0.003 0.000 0.204 213 K C 1.994 178.570 176.600 -0.041 0.000 1.045 213 K CA 1.637 57.885 56.287 -0.065 0.000 0.933 213 K CB -0.469 31.998 32.500 -0.056 0.000 0.736 213 K HN 0.562 nan 8.250 nan 0.000 0.463 214 S N 0.793 116.470 115.700 -0.039 0.000 2.522 214 S HA -0.045 4.427 4.470 0.003 0.000 0.227 214 S C 0.810 175.391 174.600 -0.031 0.000 0.986 214 S CA -0.211 57.972 58.200 -0.028 0.000 0.929 214 S CB -0.306 62.875 63.200 -0.031 0.000 0.769 214 S HN 0.185 nan 8.310 nan 0.000 0.529 215 L N 2.499 123.693 121.223 -0.048 0.000 2.525 215 L HA 0.302 4.644 4.340 0.003 0.000 0.278 215 L C -0.117 176.701 176.870 -0.087 0.000 1.218 215 L CA 0.518 55.324 54.840 -0.056 0.000 0.878 215 L CB 0.197 42.211 42.059 -0.075 0.000 1.127 215 L HN 0.054 nan 8.230 nan 0.000 0.492 216 K N 4.267 124.635 120.400 -0.054 0.000 2.138 216 K HA 0.441 4.763 4.320 0.003 0.000 0.263 216 K C -0.983 175.565 176.600 -0.086 0.000 0.965 216 K CA -0.384 55.890 56.287 -0.022 0.000 0.868 216 K CB 1.051 33.577 32.500 0.043 0.000 1.083 216 K HN 0.373 nan 8.250 nan 0.000 0.443 217 F N 1.337 121.306 119.950 0.032 0.000 2.375 217 F HA 0.192 4.720 4.527 0.003 0.000 0.333 217 F C 0.648 176.466 175.800 0.031 0.000 1.104 217 F CA -0.290 57.725 58.000 0.026 0.000 1.149 217 F CB 1.215 40.224 39.000 0.015 0.000 1.190 217 F HN 0.409 nan 8.300 nan 0.000 0.533 218 E N 1.492 121.830 120.200 0.230 0.000 2.171 218 E HA 0.612 4.964 4.350 0.003 0.000 0.271 218 E C 0.064 176.747 176.600 0.139 0.000 0.916 218 E CA 0.033 56.521 56.400 0.145 0.000 0.774 218 E CB 1.318 31.078 29.700 0.100 0.000 1.128 218 E HN 0.816 nan 8.360 nan 0.000 0.403 219 G N 3.627 112.487 108.800 0.102 0.000 2.526 219 G HA2 -0.146 3.816 3.960 0.003 0.000 0.250 219 G HA3 -0.146 3.816 3.960 0.003 0.000 0.250 219 G C -1.320 173.618 174.900 0.063 0.000 1.289 219 G CA -0.442 44.705 45.100 0.078 0.000 0.947 219 G HN 0.569 nan 8.290 nan 0.000 0.517 220 D N 0.660 121.090 120.400 0.051 0.000 2.412 220 D HA 0.470 5.111 4.640 0.003 0.000 0.224 220 D C 0.509 176.804 176.300 -0.009 0.000 1.093 220 D CA -0.169 53.856 54.000 0.042 0.000 0.850 220 D CB 1.479 42.338 40.800 0.098 0.000 1.046 220 D HN 0.479 nan 8.370 nan 0.000 0.507 221 V N 3.364 123.223 119.914 -0.092 0.000 2.439 221 V HA 0.028 4.149 4.120 0.003 0.000 0.271 221 V C 0.375 176.414 176.094 -0.092 0.000 1.040 221 V CA -0.577 61.593 62.300 -0.217 0.000 1.002 221 V CB -0.158 31.404 31.823 -0.434 0.000 1.000 221 V HN 0.377 nan 8.190 nan 0.000 0.477 222 F N 6.026 125.860 119.950 -0.193 0.000 2.468 222 F HA 0.360 4.889 4.527 0.003 0.000 0.356 222 F C 0.718 176.466 175.800 -0.086 0.000 1.167 222 F CA 0.106 58.034 58.000 -0.120 0.000 1.135 222 F CB 0.098 39.011 39.000 -0.145 0.000 1.197 222 F HN 0.541 nan 8.300 nan 0.000 0.569 223 N N 7.611 126.018 118.700 -0.489 0.000 2.664 223 N HA 0.288 5.030 4.740 0.003 0.000 0.287 223 N C -1.992 173.300 175.510 -0.363 0.000 1.869 223 N CA -1.695 51.150 53.050 -0.342 0.000 0.832 223 N CB 0.377 38.750 38.487 -0.190 0.000 1.293 223 N HN 0.205 nan 8.380 nan 0.000 0.498 224 P HA -0.156 nan 4.420 nan 0.000 0.218 224 P C 0.584 177.783 177.300 -0.167 0.000 1.154 224 P CA 1.358 64.258 63.100 -0.333 0.000 0.872 224 P CB 0.404 31.920 31.700 -0.306 0.000 0.790 225 E N -1.568 118.554 120.200 -0.129 0.000 2.494 225 E HA 0.121 4.473 4.350 0.003 0.000 0.193 225 E C 1.084 177.644 176.600 -0.066 0.000 1.074 225 E CA 0.562 56.919 56.400 -0.071 0.000 0.867 225 E CB -0.651 29.026 29.700 -0.038 0.000 0.924 225 E HN 0.236 nan 8.360 nan 0.000 0.502 226 G N 2.985 111.732 108.800 -0.087 0.000 2.366 226 G HA2 -0.353 3.609 3.960 0.003 0.000 0.299 226 G HA3 -0.353 3.609 3.960 0.003 0.000 0.299 226 G C 0.171 175.042 174.900 -0.049 0.000 1.020 226 G CA 0.501 45.560 45.100 -0.068 0.000 1.026 226 G HN 0.212 nan 8.290 nan 0.000 0.512 227 R N -0.415 120.055 120.500 -0.049 0.000 2.726 227 R HA 0.334 4.676 4.340 0.003 0.000 0.272 227 R C -0.208 176.077 176.300 -0.024 0.000 1.097 227 R CA -0.554 55.527 56.100 -0.031 0.000 1.198 227 R CB 0.366 30.652 30.300 -0.023 0.000 1.114 227 R HN 0.208 nan 8.270 nan 0.000 0.550 228 D N 1.190 121.584 120.400 -0.012 0.000 2.390 228 D HA 0.029 4.670 4.640 0.003 0.000 0.249 228 D C 1.193 177.506 176.300 0.021 0.000 1.144 228 D CA 0.080 54.080 54.000 -0.000 0.000 0.880 228 D CB 0.782 41.580 40.800 -0.004 0.000 1.182 228 D HN 0.347 nan 8.370 nan 0.000 0.451 229 L N 1.753 123.006 121.223 0.050 0.000 2.027 229 L HA -0.040 4.302 4.340 0.003 0.000 0.206 229 L C 0.799 177.798 176.870 0.215 0.000 1.074 229 L CA 0.878 55.799 54.840 0.134 0.000 0.745 229 L CB -0.096 42.095 42.059 0.220 0.000 0.898 229 L HN 0.365 nan 8.230 nan 0.000 0.433 230 I N 0.356 120.996 120.570 0.116 0.000 2.371 230 I HA 0.114 4.286 4.170 0.003 0.000 0.282 230 I C 0.888 176.987 176.117 -0.029 0.000 1.031 230 I CA 0.181 61.506 61.300 0.041 0.000 1.180 230 I CB 0.717 38.697 38.000 -0.032 0.000 1.336 230 I HN 0.111 nan 8.210 nan 0.000 0.467 231 T N -0.137 114.401 114.554 -0.027 0.000 3.003 231 T HA 0.279 4.631 4.350 0.003 0.000 0.261 231 T C 0.344 174.984 174.700 -0.100 0.000 1.003 231 T CA 0.036 62.102 62.100 -0.057 0.000 0.917 231 T CB 0.853 69.709 68.868 -0.021 0.000 1.084 231 T HN 0.440 nan 8.240 nan 0.000 0.522 232 D N -1.767 118.564 120.400 -0.116 0.000 2.764 232 D HA 0.216 4.858 4.640 0.003 0.000 0.293 232 D C -0.787 175.446 176.300 -0.112 0.000 1.287 232 D CA -0.757 53.162 54.000 -0.135 0.000 0.768 232 D CB 0.062 40.925 40.800 0.104 0.000 1.288 232 D HN 0.025 nan 8.370 nan 0.000 0.426 233 W N 0.742 122.116 121.300 0.123 0.000 2.363 233 W HA -0.123 4.539 4.660 0.003 0.000 0.296 233 W C 2.030 178.485 176.519 -0.108 0.000 1.212 233 W CA 1.238 58.565 57.345 -0.030 0.000 1.260 233 W CB -0.097 29.306 29.460 -0.094 0.000 1.131 233 W HN 0.471 nan 8.180 nan 0.000 0.530 234 D N -0.149 120.284 120.400 0.054 0.000 2.149 234 D HA -0.226 4.416 4.640 0.003 0.000 0.198 234 D C 1.279 177.602 176.300 0.038 0.000 0.990 234 D CA 1.849 55.800 54.000 -0.082 0.000 0.839 234 D CB -1.074 39.650 40.800 -0.127 0.000 0.948 234 D HN 0.142 nan 8.370 nan 0.000 0.460 235 D N 0.431 120.884 120.400 0.088 0.000 2.144 235 D HA -0.087 4.555 4.640 0.003 0.000 0.200 235 D C 2.390 178.698 176.300 0.012 0.000 0.978 235 D CA 0.774 54.845 54.000 0.118 0.000 0.833 235 D CB -0.030 40.846 40.800 0.126 0.000 0.961 235 D HN 0.197 nan 8.370 nan 0.000 0.470 236 V N 1.911 121.809 119.914 -0.027 0.000 2.261 236 V HA -0.218 3.904 4.120 0.003 0.000 0.246 236 V C 2.569 178.631 176.094 -0.055 0.000 1.047 236 V CA 0.972 63.236 62.300 -0.060 0.000 1.015 236 V CB -0.291 31.550 31.823 0.029 0.000 0.642 236 V HN 0.151 nan 8.190 nan 0.000 0.446 237 I N -0.364 120.205 120.570 -0.001 0.000 2.194 237 I HA -0.239 3.933 4.170 0.003 0.000 0.246 237 I C 2.413 178.510 176.117 -0.034 0.000 1.093 237 I CA 1.774 63.059 61.300 -0.025 0.000 1.355 237 I CB -1.084 36.898 38.000 -0.030 0.000 1.046 237 I HN 0.319 nan 8.210 nan 0.000 0.413 238 L N 1.000 122.224 121.223 0.003 0.000 2.093 238 L HA -0.091 4.251 4.340 0.003 0.000 0.208 238 L C 2.556 179.451 176.870 0.041 0.000 1.085 238 L CA 1.966 56.850 54.840 0.073 0.000 0.755 238 L CB -0.750 41.423 42.059 0.191 0.000 0.904 238 L HN 0.189 nan 8.230 nan 0.000 0.435 239 A N -0.688 122.009 122.820 -0.205 0.000 1.873 239 A HA -0.149 4.172 4.320 0.003 0.000 0.215 239 A C 2.233 179.658 177.584 -0.265 0.000 1.186 239 A CA 1.810 53.490 52.037 -0.596 0.000 0.616 239 A CB -0.828 17.581 19.000 -0.984 0.000 0.823 239 A HN 0.442 nan 8.150 nan 0.000 0.442 240 L N -0.576 120.530 121.223 -0.195 0.000 2.042 240 L HA -0.152 4.190 4.340 0.003 0.000 0.210 240 L C 2.871 179.666 176.870 -0.125 0.000 1.076 240 L CA 1.142 55.876 54.840 -0.177 0.000 0.749 240 L CB -1.030 40.933 42.059 -0.159 0.000 0.893 240 L HN 0.504 nan 8.230 nan 0.000 0.432 241 G N 0.180 108.938 108.800 -0.070 0.000 2.491 241 G HA2 -0.367 3.595 3.960 0.003 0.000 0.218 241 G HA3 -0.367 3.595 3.960 0.003 0.000 0.218 241 G C 1.803 176.698 174.900 -0.009 0.000 1.180 241 G CA 1.342 46.425 45.100 -0.029 0.000 0.774 241 G HN 0.515 nan 8.290 nan 0.000 0.562 242 S N 0.163 115.875 115.700 0.021 0.000 2.374 242 S HA -0.227 4.245 4.470 0.003 0.000 0.227 242 S C 2.240 176.856 174.600 0.028 0.000 1.037 242 S CA 1.964 60.198 58.200 0.057 0.000 1.024 242 S CB -0.451 62.837 63.200 0.147 0.000 0.861 242 S HN 0.414 nan 8.310 nan 0.000 0.456 243 Q N 1.019 120.811 119.800 -0.013 0.000 2.030 243 Q HA -0.024 4.318 4.340 0.003 0.000 0.204 243 Q C 2.652 178.634 176.000 -0.030 0.000 0.986 243 Q CA 1.600 57.389 55.803 -0.023 0.000 0.843 243 Q CB -1.242 27.436 28.738 -0.099 0.000 0.904 243 Q HN 0.564 nan 8.270 nan 0.000 0.420 244 V N 0.661 120.539 119.914 -0.059 0.000 2.332 244 V HA -0.289 3.833 4.120 0.003 0.000 0.248 244 V C 2.548 178.643 176.094 0.001 0.000 1.055 244 V CA 1.786 64.063 62.300 -0.039 0.000 1.038 244 V CB -0.729 31.068 31.823 -0.044 0.000 0.651 244 V HN 0.485 nan 8.190 nan 0.000 0.450 245 C N 0.019 119.326 119.300 0.011 0.000 2.435 245 C HA -0.104 4.358 4.460 0.003 0.000 0.279 245 C C 2.868 177.883 174.990 0.043 0.000 1.321 245 C CA 1.419 60.456 59.018 0.033 0.000 1.752 245 C CB -0.758 27.000 27.740 0.030 0.000 1.959 245 C HN 0.580 nan 8.230 nan 0.000 0.500 246 K N 1.034 121.456 120.400 0.037 0.000 2.148 246 K HA 0.044 4.366 4.320 0.003 0.000 0.204 246 K C 1.981 178.603 176.600 0.036 0.000 1.050 246 K CA 1.996 58.307 56.287 0.041 0.000 0.942 246 K CB -0.863 31.663 32.500 0.044 0.000 0.724 246 K HN 0.475 nan 8.250 nan 0.000 0.446 247 G N 0.598 109.415 108.800 0.028 0.000 2.402 247 G HA2 -0.181 3.781 3.960 0.003 0.000 0.216 247 G HA3 -0.181 3.781 3.960 0.003 0.000 0.216 247 G C 1.568 176.481 174.900 0.022 0.000 1.162 247 G CA 1.020 46.133 45.100 0.022 0.000 0.777 247 G HN 0.316 nan 8.290 nan 0.000 0.539 248 I N 0.171 120.763 120.570 0.037 0.000 2.163 248 I HA -0.129 4.043 4.170 0.003 0.000 0.240 248 I C 3.001 179.138 176.117 0.034 0.000 1.081 248 I CA 1.015 62.343 61.300 0.048 0.000 1.353 248 I CB -0.181 37.886 38.000 0.112 0.000 1.054 248 I HN 0.037 nan 8.210 nan 0.000 0.407 249 R N 0.541 121.080 120.500 0.065 0.000 2.127 249 R HA -0.182 4.160 4.340 0.003 0.000 0.238 249 R C 1.766 178.082 176.300 0.026 0.000 1.134 249 R CA 1.485 57.622 56.100 0.062 0.000 0.975 249 R CB -0.396 29.948 30.300 0.073 0.000 0.865 249 R HN 0.372 nan 8.270 nan 0.000 0.447 250 D N -0.187 120.224 120.400 0.018 0.000 2.183 250 D HA -0.055 4.587 4.640 0.003 0.000 0.203 250 D C 1.840 178.132 176.300 -0.014 0.000 0.969 250 D CA 1.104 55.108 54.000 0.007 0.000 0.842 250 D CB -0.082 40.725 40.800 0.011 0.000 0.957 250 D HN 0.045 nan 8.370 nan 0.000 0.484 251 S N 0.615 116.299 115.700 -0.026 0.000 2.370 251 S HA -0.117 4.355 4.470 0.003 0.000 0.226 251 S C 2.018 176.571 174.600 -0.078 0.000 1.033 251 S CA 0.496 58.664 58.200 -0.052 0.000 1.011 251 S CB 0.007 63.168 63.200 -0.064 0.000 0.852 251 S HN 0.217 nan 8.310 nan 0.000 0.457 252 I N 1.924 122.436 120.570 -0.097 0.000 2.142 252 I HA -0.161 4.011 4.170 0.003 0.000 0.240 252 I C 2.461 178.550 176.117 -0.048 0.000 1.078 252 I CA 1.560 62.801 61.300 -0.098 0.000 1.343 252 I CB -1.140 36.806 38.000 -0.091 0.000 1.046 252 I HN 0.286 nan 8.210 nan 0.000 0.405 253 K N 1.186 121.574 120.400 -0.021 0.000 2.057 253 K HA -0.182 4.140 4.320 0.003 0.000 0.206 253 K C 1.638 178.203 176.600 -0.057 0.000 1.050 253 K CA 1.670 57.941 56.287 -0.026 0.000 0.935 253 K CB -0.054 32.450 32.500 0.006 0.000 0.715 253 K HN 0.177 nan 8.250 nan 0.000 0.439 254 D N 0.290 120.663 120.400 -0.046 0.000 2.117 254 D HA -0.104 4.538 4.640 0.003 0.000 0.198 254 D C 1.877 178.139 176.300 -0.064 0.000 0.982 254 D CA 1.330 55.301 54.000 -0.047 0.000 0.828 254 D CB 0.012 40.793 40.800 -0.032 0.000 0.967 254 D HN 0.340 nan 8.370 nan 0.000 0.464 255 I N -0.452 120.074 120.570 -0.073 0.000 2.585 255 I HA -0.054 4.118 4.170 0.003 0.000 0.254 255 I C 1.867 177.921 176.117 -0.105 0.000 1.129 255 I CA 0.626 61.882 61.300 -0.074 0.000 1.455 255 I CB 0.234 38.195 38.000 -0.066 0.000 1.111 255 I HN -0.089 nan 8.210 nan 0.000 0.433 256 L N -0.673 120.456 121.223 -0.157 0.000 2.717 256 L HA 0.406 4.748 4.340 0.003 0.000 0.239 256 L C 1.475 177.991 176.870 -0.589 0.000 1.086 256 L CA 0.568 55.227 54.840 -0.302 0.000 0.897 256 L CB 0.424 42.362 42.059 -0.200 0.000 1.214 256 L HN 0.347 nan 8.230 nan 0.000 0.508 257 G N -0.301 108.262 108.800 -0.394 0.000 2.157 257 G HA2 -0.288 3.674 3.960 0.003 0.000 0.239 257 G HA3 -0.288 3.674 3.960 0.003 0.000 0.239 257 G C -0.091 174.658 174.900 -0.253 0.000 0.982 257 G CA -0.349 44.559 45.100 -0.320 0.000 0.650 257 G HN 0.289 nan 8.290 nan 0.000 0.527 258 Y N 1.765 122.103 120.300 0.063 0.000 2.320 258 Y HA 0.530 5.082 4.550 0.003 0.000 0.334 258 Y C 1.356 177.303 175.900 0.079 0.000 1.055 258 Y CA -0.271 57.889 58.100 0.099 0.000 1.143 258 Y CB 1.247 39.807 38.460 0.167 0.000 1.193 258 Y HN 0.236 nan 8.280 nan 0.000 0.477 259 T N -0.570 114.132 114.554 0.247 0.000 2.882 259 T HA 0.624 4.976 4.350 0.003 0.000 0.287 259 T C 0.050 174.839 174.700 0.148 0.000 1.014 259 T CA -0.638 61.553 62.100 0.151 0.000 1.049 259 T CB 1.363 70.298 68.868 0.111 0.000 1.001 259 T HN 0.715 nan 8.240 nan 0.000 0.525 260 T N -0.995 113.618 114.554 0.097 0.000 2.883 260 T HA 0.681 5.033 4.350 0.003 0.000 0.296 260 T C -0.491 174.233 174.700 0.039 0.000 1.117 260 T CA -0.956 61.189 62.100 0.076 0.000 1.006 260 T CB 1.690 70.611 68.868 0.088 0.000 1.191 260 T HN 0.623 nan 8.240 nan 0.000 0.508 261 S N -0.280 115.434 115.700 0.023 0.000 2.621 261 S HA 0.808 5.280 4.470 0.003 0.000 0.302 261 S C -0.938 173.672 174.600 0.017 0.000 1.093 261 S CA -0.708 57.505 58.200 0.021 0.000 1.017 261 S CB 1.274 64.491 63.200 0.029 0.000 1.077 261 S HN 1.091 nan 8.310 nan 0.000 0.517 262 C N 1.879 121.199 119.300 0.032 0.000 2.871 262 C HA 0.724 5.186 4.460 0.003 0.000 0.378 262 C C -0.038 174.969 174.990 0.029 0.000 1.052 262 C CA -0.347 58.681 59.018 0.017 0.000 1.250 262 C CB 0.000 27.747 27.740 0.010 0.000 1.689 262 C HN 0.982 nan 8.230 nan 0.000 0.506 263 G N 5.003 113.821 108.800 0.031 0.000 2.372 263 G HA2 0.646 4.608 3.960 0.003 0.000 0.323 263 G HA3 0.646 4.608 3.960 0.003 0.000 0.323 263 G C -1.530 173.360 174.900 -0.018 0.000 1.152 263 G CA -0.293 44.803 45.100 -0.007 0.000 0.906 263 G HN 0.685 nan 8.290 nan 0.000 0.460 264 L N 2.231 123.424 121.223 -0.051 0.000 2.349 264 L HA 0.814 5.155 4.340 0.003 0.000 0.278 264 L C 0.185 177.016 176.870 -0.066 0.000 0.996 264 L CA -0.612 54.211 54.840 -0.029 0.000 0.825 264 L CB 1.181 43.244 42.059 0.006 0.000 1.243 264 L HN 0.822 nan 8.230 nan 0.000 0.412 265 S N 1.590 117.262 115.700 -0.045 0.000 2.683 265 S HA 0.248 4.720 4.470 0.003 0.000 0.269 265 S C 0.576 175.155 174.600 -0.035 0.000 1.165 265 S CA 0.291 58.452 58.200 -0.065 0.000 0.840 265 S CB 0.768 63.895 63.200 -0.122 0.000 1.169 265 S HN 0.429 nan 8.310 nan 0.000 0.490 266 S N 0.168 115.845 115.700 -0.039 0.000 2.402 266 S HA 0.166 4.638 4.470 0.003 0.000 0.229 266 S C 0.827 175.407 174.600 -0.033 0.000 1.021 266 S CA 1.722 59.902 58.200 -0.033 0.000 0.974 266 S CB -0.855 62.331 63.200 -0.024 0.000 0.800 266 S HN 1.327 nan 8.310 nan 0.000 0.484 267 T N -2.023 112.509 114.554 -0.037 0.000 2.901 267 T HA 0.506 4.858 4.350 0.003 0.000 0.293 267 T C 0.300 174.967 174.700 -0.054 0.000 1.084 267 T CA -0.923 61.146 62.100 -0.053 0.000 1.008 267 T CB 1.648 70.485 68.868 -0.052 0.000 1.170 267 T HN -0.052 nan 8.240 nan 0.000 0.509 268 K N 0.444 120.762 120.400 -0.136 0.000 2.002 268 K HA -0.097 4.224 4.320 0.003 0.000 0.209 268 K C 2.257 178.848 176.600 -0.016 0.000 1.048 268 K CA 1.466 57.638 56.287 -0.192 0.000 0.930 268 K CB -0.188 31.931 32.500 -0.634 0.000 0.714 268 K HN 0.490 nan 8.250 nan 0.000 0.438 269 N N 0.449 119.124 118.700 -0.042 0.000 2.069 269 N HA -0.164 4.578 4.740 0.003 0.000 0.191 269 N C 1.853 177.414 175.510 0.084 0.000 1.031 269 N CA 1.402 54.486 53.050 0.057 0.000 0.852 269 N CB -0.185 38.334 38.487 0.055 0.000 1.018 269 N HN -0.030 nan 8.380 nan 0.000 0.423 270 V N 1.045 120.982 119.914 0.038 0.000 2.427 270 V HA -0.223 3.899 4.120 0.003 0.000 0.248 270 V C 2.573 178.632 176.094 -0.058 0.000 1.051 270 V CA 1.038 63.341 62.300 0.004 0.000 1.048 270 V CB -0.539 31.258 31.823 -0.044 0.000 0.666 270 V HN 0.384 nan 8.190 nan 0.000 0.456 271 C N -0.322 118.970 119.300 -0.014 0.000 2.413 271 C HA -0.199 4.263 4.460 0.003 0.000 0.276 271 C C 2.810 177.777 174.990 -0.038 0.000 1.248 271 C CA 1.690 60.715 59.018 0.012 0.000 1.742 271 C CB -0.853 26.978 27.740 0.152 0.000 2.017 271 C HN 0.588 nan 8.230 nan 0.000 0.481 272 K N 0.355 120.681 120.400 -0.123 0.000 2.062 272 K HA -0.042 4.280 4.320 0.003 0.000 0.205 272 K C 1.947 178.454 176.600 -0.155 0.000 1.051 272 K CA 1.068 57.099 56.287 -0.426 0.000 0.941 272 K CB -0.205 31.998 32.500 -0.494 0.000 0.719 272 K HN 0.444 nan 8.250 nan 0.000 0.440 273 L N 0.515 121.715 121.223 -0.038 0.000 2.079 273 L HA -0.208 4.134 4.340 0.003 0.000 0.210 273 L C 2.592 179.588 176.870 0.211 0.000 1.081 273 L CA 1.413 56.273 54.840 0.034 0.000 0.752 273 L CB -0.609 41.349 42.059 -0.168 0.000 0.896 273 L HN 0.303 nan 8.230 nan 0.000 0.433 274 A N 0.105 122.978 122.820 0.088 0.000 1.897 274 A HA -0.168 4.154 4.320 0.003 0.000 0.215 274 A C 2.517 180.180 177.584 0.132 0.000 1.181 274 A CA 1.559 53.633 52.037 0.061 0.000 0.620 274 A CB -0.591 18.269 19.000 -0.233 0.000 0.821 274 A HN 0.508 nan 8.150 nan 0.000 0.443 275 S N 0.163 115.916 115.700 0.089 0.000 2.419 275 S HA -0.190 4.282 4.470 0.003 0.000 0.233 275 S C 1.582 176.261 174.600 0.133 0.000 1.016 275 S CA 1.682 59.955 58.200 0.120 0.000 0.974 275 S CB -0.571 62.761 63.200 0.220 0.000 0.786 275 S HN 0.567 nan 8.310 nan 0.000 0.492 276 N N -0.135 118.655 118.700 0.150 0.000 2.424 276 N HA 0.087 4.829 4.740 0.003 0.000 0.178 276 N C 1.247 176.876 175.510 0.199 0.000 1.060 276 N CA 0.291 53.433 53.050 0.153 0.000 0.901 276 N CB -0.445 38.126 38.487 0.141 0.000 0.979 276 N HN 0.540 nan 8.380 nan 0.000 0.451 277 Y N 0.602 120.998 120.300 0.160 0.000 2.207 277 Y HA -0.017 4.535 4.550 0.003 0.000 0.287 277 Y C 0.454 176.410 175.900 0.093 0.000 1.156 277 Y CA 1.233 59.435 58.100 0.169 0.000 1.182 277 Y CB 0.221 38.852 38.460 0.284 0.000 0.979 277 Y HN -0.141 nan 8.280 nan 0.000 0.521 278 K N 0.815 121.320 120.400 0.174 0.000 2.482 278 K HA 0.375 4.696 4.320 0.003 0.000 0.251 278 K C -1.723 174.876 176.600 -0.001 0.000 0.936 278 K CA -0.806 55.505 56.287 0.041 0.000 0.791 278 K CB 1.366 33.940 32.500 0.123 0.000 1.213 278 K HN 0.099 nan 8.250 nan 0.000 0.428 279 K N 2.799 123.134 120.400 -0.109 0.000 2.556 279 K HA 0.556 4.877 4.320 0.003 0.000 0.274 279 K C -2.872 173.462 176.600 -0.444 0.000 0.966 279 K CA -1.648 54.500 56.287 -0.231 0.000 0.865 279 K CB 1.594 33.959 32.500 -0.226 0.000 1.444 279 K HN 0.296 nan 8.250 nan 0.000 0.433 280 P HA 0.261 nan 4.420 nan 0.000 0.284 280 P C -0.821 176.393 177.300 -0.144 0.000 1.287 280 P CA -0.166 62.716 63.100 -0.363 0.000 0.824 280 P CB 0.405 31.872 31.700 -0.389 0.000 1.180 281 D N -2.012 118.353 120.400 -0.057 0.000 2.699 281 D HA -0.089 4.553 4.640 0.003 0.000 0.239 281 D C -0.921 175.377 176.300 -0.004 0.000 1.136 281 D CA 1.294 55.288 54.000 -0.009 0.000 0.668 281 D CB -1.416 39.384 40.800 -0.001 0.000 1.060 281 D HN 0.699 nan 8.370 nan 0.000 0.429 282 A N 0.780 123.602 122.820 0.003 0.000 2.515 282 A HA 0.778 5.100 4.320 0.003 0.000 0.296 282 A C -0.757 176.853 177.584 0.043 0.000 1.094 282 A CA -0.641 51.411 52.037 0.026 0.000 0.718 282 A CB 1.891 20.907 19.000 0.027 0.000 1.307 282 A HN 0.152 nan 8.150 nan 0.000 0.408 283 Q N 0.332 120.165 119.800 0.054 0.000 2.321 283 Q HA 0.609 4.951 4.340 0.003 0.000 0.270 283 Q C -1.444 174.591 176.000 0.058 0.000 1.032 283 Q CA -0.317 55.517 55.803 0.053 0.000 0.784 283 Q CB 1.945 30.713 28.738 0.052 0.000 1.264 283 Q HN 0.701 nan 8.270 nan 0.000 0.448 284 T N 4.538 119.117 114.554 0.041 0.000 2.792 284 T HA 0.499 4.851 4.350 0.003 0.000 0.280 284 T C -0.476 174.181 174.700 -0.072 0.000 0.990 284 T CA -0.568 61.536 62.100 0.008 0.000 0.960 284 T CB 0.533 69.416 68.868 0.024 0.000 0.939 284 T HN 0.415 nan 8.240 nan 0.000 0.439 285 I N 3.323 123.838 120.570 -0.092 0.000 2.359 285 I HA 0.479 4.651 4.170 0.003 0.000 0.294 285 I C -0.220 175.769 176.117 -0.213 0.000 0.987 285 I CA -1.169 60.053 61.300 -0.130 0.000 1.225 285 I CB 1.253 39.170 38.000 -0.138 0.000 1.366 285 I HN 0.309 nan 8.210 nan 0.000 0.466 286 V N 6.503 126.268 119.914 -0.249 0.000 2.376 286 V HA 0.318 4.440 4.120 0.003 0.000 0.287 286 V C 0.372 176.375 176.094 -0.151 0.000 1.015 286 V CA -0.991 61.134 62.300 -0.291 0.000 0.834 286 V CB 1.437 32.887 31.823 -0.621 0.000 1.001 286 V HN 0.665 nan 8.190 nan 0.000 0.428 287 K N 2.721 123.067 120.400 -0.090 0.000 2.180 287 K HA 0.234 4.556 4.320 0.003 0.000 0.251 287 K C 0.953 177.557 176.600 0.007 0.000 1.014 287 K CA -0.417 55.857 56.287 -0.021 0.000 0.913 287 K CB 0.500 32.994 32.500 -0.011 0.000 1.008 287 K HN 0.467 nan 8.250 nan 0.000 0.490 288 N N 1.578 120.306 118.700 0.045 0.000 2.120 288 N HA -0.147 4.595 4.740 0.003 0.000 0.188 288 N C 0.750 176.299 175.510 0.066 0.000 1.024 288 N CA 1.296 54.385 53.050 0.065 0.000 0.852 288 N CB -0.158 38.400 38.487 0.119 0.000 1.003 288 N HN 0.497 nan 8.380 nan 0.000 0.424 289 D N -0.079 120.361 120.400 0.066 0.000 2.218 289 D HA -0.042 4.600 4.640 0.003 0.000 0.204 289 D C 1.249 177.586 176.300 0.061 0.000 0.976 289 D CA 0.597 54.630 54.000 0.055 0.000 0.853 289 D CB -0.177 40.649 40.800 0.043 0.000 0.939 289 D HN 0.295 nan 8.370 nan 0.000 0.481 290 C N 0.288 119.631 119.300 0.071 0.000 2.697 290 C HA 0.262 4.724 4.460 0.003 0.000 0.267 290 C C 2.588 177.683 174.990 0.176 0.000 1.278 290 C CA -0.582 58.515 59.018 0.130 0.000 1.708 290 C CB -1.238 26.597 27.740 0.158 0.000 1.860 290 C HN 0.312 nan 8.230 nan 0.000 0.589 291 L N 0.556 121.845 121.223 0.110 0.000 2.013 291 L HA -0.209 4.133 4.340 0.003 0.000 0.212 291 L C 2.546 179.518 176.870 0.170 0.000 1.073 291 L CA 1.724 56.633 54.840 0.115 0.000 0.753 291 L CB -0.449 41.650 42.059 0.066 0.000 0.890 291 L HN 0.396 nan 8.230 nan 0.000 0.432 292 L N -1.008 120.295 121.223 0.133 0.000 2.072 292 L HA -0.168 4.174 4.340 0.003 0.000 0.205 292 L C 2.239 179.207 176.870 0.164 0.000 1.079 292 L CA 0.854 55.767 54.840 0.121 0.000 0.752 292 L CB -0.819 41.284 42.059 0.075 0.000 0.906 292 L HN 0.285 nan 8.230 nan 0.000 0.436 293 D N 0.169 120.691 120.400 0.203 0.000 2.158 293 D HA -0.242 4.400 4.640 0.003 0.000 0.197 293 D C 1.891 178.460 176.300 0.449 0.000 0.995 293 D CA 1.453 55.623 54.000 0.283 0.000 0.846 293 D CB -0.202 40.769 40.800 0.285 0.000 0.941 293 D HN 0.232 nan 8.370 nan 0.000 0.456 294 F N 0.802 120.889 119.950 0.227 0.000 2.118 294 F HA -0.079 4.450 4.527 0.003 0.000 0.293 294 F C 2.032 177.863 175.800 0.051 0.000 1.102 294 F CA 0.546 58.491 58.000 -0.092 0.000 1.247 294 F CB -0.245 38.547 39.000 -0.346 0.000 1.017 294 F HN -0.182 nan 8.300 nan 0.000 0.475 295 L N 0.450 121.738 121.223 0.109 0.000 2.079 295 L HA -0.212 4.130 4.340 0.003 0.000 0.210 295 L C 1.358 178.293 176.870 0.109 0.000 1.081 295 L CA 1.734 56.617 54.840 0.071 0.000 0.752 295 L CB -1.116 41.025 42.059 0.136 0.000 0.896 295 L HN 0.137 nan 8.230 nan 0.000 0.433 296 D N -2.261 118.200 120.400 0.101 0.000 2.342 296 D HA 0.026 4.667 4.640 0.003 0.000 0.221 296 D C 2.071 178.408 176.300 0.062 0.000 1.101 296 D CA 0.525 54.572 54.000 0.078 0.000 0.837 296 D CB -0.253 40.592 40.800 0.076 0.000 0.938 296 D HN 0.458 nan 8.370 nan 0.000 0.508 297 C N -1.226 118.112 119.300 0.063 0.000 2.419 297 C HA 0.331 4.793 4.460 0.003 0.000 0.283 297 C C 1.954 176.932 174.990 -0.020 0.000 1.373 297 C CA 0.611 59.676 59.018 0.078 0.000 1.781 297 C CB -0.712 27.123 27.740 0.159 0.000 1.886 297 C HN 0.403 nan 8.230 nan 0.000 0.520 298 G N 0.338 109.079 108.800 -0.097 0.000 2.617 298 G HA2 -0.164 3.797 3.960 0.003 0.000 0.197 298 G HA3 -0.164 3.797 3.960 0.003 0.000 0.197 298 G C 0.858 175.612 174.900 -0.244 0.000 1.017 298 G CA 0.122 45.146 45.100 -0.126 0.000 0.713 298 G HN 0.471 nan 8.290 nan 0.000 0.481 299 K N 0.058 120.178 120.400 -0.466 0.000 2.525 299 K HA 0.323 4.645 4.320 0.003 0.000 0.192 299 K C 0.016 176.114 176.600 -0.836 0.000 1.029 299 K CA 0.386 56.258 56.287 -0.692 0.000 1.029 299 K CB 0.028 31.984 32.500 -0.907 0.000 0.814 299 K HN 0.415 nan 8.250 nan 0.000 0.503 300 F N 0.531 120.360 119.950 -0.202 0.000 2.579 300 F HA 0.390 4.919 4.527 0.003 0.000 0.324 300 F C 0.435 176.095 175.800 -0.233 0.000 1.058 300 F CA -1.242 56.603 58.000 -0.258 0.000 0.944 300 F CB 1.703 40.499 39.000 -0.340 0.000 1.245 300 F HN -0.245 nan 8.300 nan 0.000 0.477 301 E N 0.388 120.548 120.200 -0.067 0.000 2.445 301 E HA 0.229 4.581 4.350 0.003 0.000 0.279 301 E C 0.343 176.824 176.600 -0.199 0.000 1.018 301 E CA -0.649 55.680 56.400 -0.118 0.000 0.816 301 E CB 2.229 31.842 29.700 -0.144 0.000 1.356 301 E HN 0.489 nan 8.360 nan 0.000 0.462 302 I N 1.607 122.136 120.570 -0.069 0.000 2.315 302 I HA -0.240 3.932 4.170 0.003 0.000 0.251 302 I C 2.099 178.223 176.117 0.013 0.000 1.125 302 I CA 2.407 63.738 61.300 0.052 0.000 1.392 302 I CB -0.563 37.502 38.000 0.107 0.000 1.065 302 I HN 0.691 nan 8.210 nan 0.000 0.424 303 T N -3.438 111.084 114.554 -0.053 0.000 3.113 303 T HA -0.007 4.345 4.350 0.003 0.000 0.263 303 T C 1.774 176.432 174.700 -0.069 0.000 1.143 303 T CA 1.078 63.156 62.100 -0.037 0.000 1.090 303 T CB -0.574 68.266 68.868 -0.046 0.000 0.922 303 T HN 0.259 nan 8.240 nan 0.000 0.521 304 S N 0.460 116.037 115.700 -0.204 0.000 2.489 304 S HA 0.280 4.751 4.470 0.003 0.000 0.228 304 S C 0.281 174.773 174.600 -0.180 0.000 0.995 304 S CA -0.109 57.968 58.200 -0.205 0.000 0.934 304 S CB -0.368 62.692 63.200 -0.234 0.000 0.771 304 S HN 0.594 nan 8.310 nan 0.000 0.522 305 F N 0.247 120.238 119.950 0.069 0.000 2.378 305 F HA 0.146 4.675 4.527 0.004 0.000 0.319 305 F C 1.568 177.481 175.800 0.188 0.000 1.155 305 F CA -1.027 57.039 58.000 0.110 0.000 1.157 305 F CB 0.329 39.373 39.000 0.073 0.000 1.252 305 F HN 0.126 nan 8.300 nan 0.000 0.550 306 W N 0.963 122.411 121.300 0.247 0.000 2.318 306 W HA -0.235 4.427 4.660 0.002 0.000 0.313 306 W C 1.496 178.077 176.519 0.104 0.000 1.221 306 W CA 1.858 59.287 57.345 0.140 0.000 1.266 306 W CB -0.053 29.487 29.460 0.133 0.000 1.150 306 W HN 0.551 nan 8.180 nan 0.000 0.496 307 T N -0.798 113.741 114.554 -0.026 0.000 3.086 307 T HA 0.144 4.495 4.350 0.003 0.000 0.250 307 T C 1.213 175.853 174.700 -0.101 0.000 1.074 307 T CA 0.141 62.105 62.100 -0.227 0.000 0.988 307 T CB -0.396 68.397 68.868 -0.126 0.000 0.988 307 T HN 0.154 nan 8.240 nan 0.000 0.530 308 L N 0.617 121.843 121.223 0.005 0.000 2.818 308 L HA 0.476 4.818 4.340 0.003 0.000 0.243 308 L C 2.065 178.938 176.870 0.005 0.000 1.185 308 L CA -0.261 54.591 54.840 0.020 0.000 0.988 308 L CB 0.067 42.178 42.059 0.086 0.000 1.292 308 L HN 0.324 nan 8.230 nan 0.000 0.519 309 G N -0.109 108.677 108.800 -0.022 0.000 2.985 309 G HA2 0.269 4.230 3.960 0.003 0.000 0.209 309 G HA3 0.269 4.230 3.960 0.003 0.000 0.209 309 G C 0.668 175.550 174.900 -0.030 0.000 1.165 309 G CA 0.550 45.639 45.100 -0.019 0.000 0.776 309 G HN 0.428 nan 8.290 nan 0.000 0.541 310 G N -0.519 108.256 108.800 -0.041 0.000 3.135 310 G HA2 0.341 4.302 3.960 0.003 0.000 0.159 310 G HA3 0.341 4.302 3.960 0.003 0.000 0.159 310 G C 0.991 175.879 174.900 -0.021 0.000 1.244 310 G CA 0.419 45.496 45.100 -0.037 0.000 0.965 310 G HN -0.037 nan 8.290 nan 0.000 0.599 311 V N 0.353 120.256 119.914 -0.019 0.000 2.358 311 V HA -0.099 4.022 4.120 0.003 0.000 0.246 311 V C 2.777 178.870 176.094 -0.001 0.000 1.047 311 V CA 1.756 64.053 62.300 -0.006 0.000 1.035 311 V CB -0.708 31.112 31.823 -0.005 0.000 0.658 311 V HN 0.449 nan 8.190 nan 0.000 0.452 312 L N 1.914 123.132 121.223 -0.009 0.000 2.012 312 L HA -0.073 4.268 4.340 0.003 0.000 0.210 312 L C 2.338 179.208 176.870 -0.001 0.000 1.073 312 L CA 2.577 57.414 54.840 -0.005 0.000 0.748 312 L CB -1.489 40.560 42.059 -0.018 0.000 0.891 312 L HN 0.253 nan 8.230 nan 0.000 0.431 313 G N -0.455 108.344 108.800 -0.002 0.000 2.491 313 G HA2 -0.283 3.679 3.960 0.003 0.000 0.218 313 G HA3 -0.283 3.679 3.960 0.003 0.000 0.218 313 G C 1.635 176.543 174.900 0.014 0.000 1.180 313 G CA 0.873 45.978 45.100 0.008 0.000 0.774 313 G HN 0.333 nan 8.290 nan 0.000 0.562 314 K N 0.490 120.899 120.400 0.016 0.000 2.057 314 K HA -0.074 4.248 4.320 0.003 0.000 0.207 314 K C 2.274 178.893 176.600 0.031 0.000 1.049 314 K CA 1.278 57.582 56.287 0.029 0.000 0.931 314 K CB -0.468 32.049 32.500 0.028 0.000 0.714 314 K HN 0.606 nan 8.250 nan 0.000 0.440 315 E N 1.010 121.225 120.200 0.026 0.000 2.038 315 E HA -0.172 4.180 4.350 0.003 0.000 0.195 315 E C 2.165 178.780 176.600 0.026 0.000 1.000 315 E CA 1.009 57.427 56.400 0.030 0.000 0.803 315 E CB -0.090 29.629 29.700 0.031 0.000 0.750 315 E HN 0.159 nan 8.360 nan 0.000 0.448 316 L N 0.663 121.895 121.223 0.016 0.000 2.081 316 L HA -0.241 4.101 4.340 0.003 0.000 0.212 316 L C 2.570 179.458 176.870 0.031 0.000 1.080 316 L CA 1.112 55.959 54.840 0.012 0.000 0.754 316 L CB -0.386 41.674 42.059 0.002 0.000 0.893 316 L HN 0.325 nan 8.230 nan 0.000 0.433 317 I N -0.113 120.477 120.570 0.034 0.000 2.226 317 I HA -0.313 3.859 4.170 0.003 0.000 0.245 317 I C 2.301 178.449 176.117 0.050 0.000 1.100 317 I CA 1.638 62.962 61.300 0.040 0.000 1.374 317 I CB -0.377 37.652 38.000 0.049 0.000 1.057 317 I HN 0.354 nan 8.210 nan 0.000 0.413 318 D N 0.912 121.343 120.400 0.051 0.000 2.097 318 D HA -0.141 4.501 4.640 0.003 0.000 0.197 318 D C 2.079 178.421 176.300 0.071 0.000 0.984 318 D CA 1.375 55.409 54.000 0.056 0.000 0.826 318 D CB -0.072 40.757 40.800 0.049 0.000 0.973 318 D HN 0.108 nan 8.370 nan 0.000 0.460 319 V N 0.449 120.400 119.914 0.062 0.000 2.407 319 V HA -0.155 3.967 4.120 0.003 0.000 0.248 319 V C 2.411 178.598 176.094 0.155 0.000 1.055 319 V CA 1.288 63.628 62.300 0.066 0.000 1.049 319 V CB -0.443 31.384 31.823 0.006 0.000 0.662 319 V HN 0.326 nan 8.190 nan 0.000 0.455 320 L N -0.670 120.647 121.223 0.156 0.000 2.607 320 L HA 0.197 4.539 4.340 0.003 0.000 0.228 320 L C 0.355 177.373 176.870 0.247 0.000 1.123 320 L CA 0.101 55.091 54.840 0.249 0.000 0.890 320 L CB -0.241 41.914 42.059 0.160 0.000 1.103 320 L HN 0.324 nan 8.230 nan 0.000 0.468 321 D N 1.136 121.628 120.400 0.154 0.000 2.746 321 D HA -0.154 4.487 4.640 0.003 0.000 0.236 321 D C -0.125 176.161 176.300 -0.024 0.000 1.129 321 D CA 0.683 54.742 54.000 0.098 0.000 0.691 321 D CB -1.461 39.437 40.800 0.162 0.000 1.077 321 D HN 0.281 nan 8.370 nan 0.000 0.432 322 L N 0.245 121.422 121.223 -0.076 0.000 2.375 322 L HA 0.440 4.782 4.340 0.003 0.000 0.271 322 L C -1.333 175.418 176.870 -0.198 0.000 1.107 322 L CA -1.616 53.052 54.840 -0.286 0.000 0.806 322 L CB 0.133 42.114 42.059 -0.131 0.000 1.146 322 L HN -0.186 nan 8.230 nan 0.000 0.447 323 P HA 0.020 nan 4.420 nan 0.000 0.274 323 P C 0.058 177.355 177.300 -0.005 0.000 1.231 323 P CA -0.248 62.795 63.100 -0.096 0.000 0.790 323 P CB 0.742 32.384 31.700 -0.097 0.000 0.951 324 H N 0.071 119.107 119.070 -0.056 0.000 2.546 324 H HA 0.086 4.643 4.556 0.003 0.000 0.277 324 H C 0.077 175.385 175.328 -0.034 0.000 1.004 324 H CA 0.791 56.815 56.048 -0.040 0.000 1.231 324 H CB 0.724 30.468 29.762 -0.031 0.000 1.382 324 H HN 0.479 nan 8.280 nan 0.000 0.580 325 E N 0.354 120.555 120.200 0.003 0.000 2.256 325 E HA 0.104 4.456 4.350 0.003 0.000 0.267 325 E C -0.539 176.052 176.600 -0.016 0.000 0.892 325 E CA -0.798 55.587 56.400 -0.025 0.000 0.775 325 E CB 1.646 31.348 29.700 0.004 0.000 1.207 325 E HN 0.204 nan 8.360 nan 0.000 0.420 326 N N 0.861 119.552 118.700 -0.015 0.000 2.714 326 N HA -0.224 4.518 4.740 0.003 0.000 0.252 326 N C 0.722 176.264 175.510 0.052 0.000 1.014 326 N CA 1.075 54.137 53.050 0.020 0.000 0.735 326 N CB -0.954 37.553 38.487 0.035 0.000 0.924 326 N HN 0.477 nan 8.380 nan 0.000 0.540 327 S N -1.322 114.391 115.700 0.021 0.000 2.402 327 S HA -0.039 4.433 4.470 0.003 0.000 0.229 327 S C 1.685 176.359 174.600 0.123 0.000 1.021 327 S CA 0.845 59.072 58.200 0.044 0.000 0.974 327 S CB -0.029 63.166 63.200 -0.009 0.000 0.800 327 S HN 0.481 nan 8.310 nan 0.000 0.484 328 I N 1.826 122.457 120.570 0.102 0.000 2.163 328 I HA -0.145 4.027 4.170 0.003 0.000 0.240 328 I C 2.808 178.994 176.117 0.116 0.000 1.081 328 I CA 1.588 62.967 61.300 0.132 0.000 1.353 328 I CB -0.332 37.751 38.000 0.138 0.000 1.054 328 I HN 0.298 nan 8.210 nan 0.000 0.407 329 K N 0.274 120.730 120.400 0.093 0.000 2.032 329 K HA -0.305 4.017 4.320 0.003 0.000 0.209 329 K C 2.464 179.104 176.600 0.067 0.000 1.048 329 K CA 1.731 58.057 56.287 0.065 0.000 0.927 329 K CB -0.349 32.182 32.500 0.053 0.000 0.712 329 K HN 0.358 nan 8.250 nan 0.000 0.441 330 H N 0.770 119.845 119.070 0.008 0.000 2.353 330 H HA -0.161 4.397 4.556 0.003 0.000 0.298 330 H C 2.006 177.332 175.328 -0.004 0.000 1.103 330 H CA 2.170 58.208 56.048 -0.016 0.000 1.293 330 H CB -0.106 29.654 29.762 -0.004 0.000 1.372 330 H HN 0.280 nan 8.280 nan 0.000 0.501 331 I N 0.244 120.965 120.570 0.252 0.000 2.315 331 I HA -0.234 3.938 4.170 0.003 0.000 0.248 331 I C 2.987 179.240 176.117 0.226 0.000 1.117 331 I CA 0.822 62.333 61.300 0.352 0.000 1.404 331 I CB -0.217 37.965 38.000 0.304 0.000 1.071 331 I HN 0.185 nan 8.210 nan 0.000 0.419 332 R N 0.550 121.090 120.500 0.066 0.000 2.075 332 R HA -0.153 4.189 4.340 0.003 0.000 0.232 332 R C 2.074 178.363 176.300 -0.018 0.000 1.126 332 R CA 1.441 57.531 56.100 -0.017 0.000 0.963 332 R CB -0.129 30.138 30.300 -0.055 0.000 0.858 332 R HN 0.470 nan 8.270 nan 0.000 0.435 333 E N -0.878 119.268 120.200 -0.089 0.000 2.122 333 E HA -0.041 4.311 4.350 0.003 0.000 0.190 333 E C 1.671 178.116 176.600 -0.258 0.000 0.977 333 E CA 1.148 57.463 56.400 -0.142 0.000 0.820 333 E CB 0.179 29.785 29.700 -0.155 0.000 0.770 333 E HN 0.247 nan 8.360 nan 0.000 0.462 334 T N 0.104 114.369 114.554 -0.481 0.000 2.962 334 T HA -0.088 4.264 4.350 0.003 0.000 0.270 334 T C 0.238 174.309 174.700 -1.048 0.000 1.088 334 T CA 0.691 62.251 62.100 -0.899 0.000 1.127 334 T CB 0.026 68.007 68.868 -1.478 0.000 0.883 334 T HN 0.225 nan 8.240 nan 0.000 0.493 335 W N 1.873 123.150 121.300 -0.040 0.000 1.809 335 W HA 0.274 4.937 4.660 0.005 0.000 0.298 335 W C -2.404 174.229 176.519 0.190 0.000 0.905 335 W CA -2.294 55.088 57.345 0.062 0.000 1.872 335 W CB 0.530 30.038 29.460 0.081 0.000 2.092 335 W HN 0.093 nan 8.180 nan 0.000 0.403 336 P HA -0.130 nan 4.420 nan 0.000 0.217 336 P C 0.844 178.312 177.300 0.280 0.000 1.151 336 P CA 1.680 64.887 63.100 0.179 0.000 0.828 336 P CB 0.713 32.449 31.700 0.060 0.000 0.788 337 D N -0.518 120.026 120.400 0.241 0.000 2.338 337 D HA 0.034 4.676 4.640 0.003 0.000 0.224 337 D C 0.677 177.027 176.300 0.084 0.000 0.967 337 D CA 0.822 54.924 54.000 0.171 0.000 0.896 337 D CB 0.136 40.988 40.800 0.086 0.000 1.028 337 D HN 0.421 nan 8.370 nan 0.000 0.493 338 N N -1.694 116.957 118.700 -0.082 0.000 2.591 338 N HA 0.397 5.138 4.740 0.003 0.000 0.263 338 N C 0.141 175.232 175.510 -0.699 0.000 1.308 338 N CA -0.441 52.329 53.050 -0.467 0.000 0.837 338 N CB 1.526 39.881 38.487 -0.221 0.000 1.548 338 N HN -0.186 nan 8.380 nan 0.000 0.493 339 A N 0.620 122.878 122.820 -0.937 0.000 1.940 339 A HA 0.023 4.345 4.320 0.003 0.000 0.219 339 A C 1.986 179.401 177.584 -0.281 0.000 1.176 339 A CA 1.983 53.659 52.037 -0.602 0.000 0.631 339 A CB -1.692 17.062 19.000 -0.411 0.000 0.814 339 A HN 0.861 nan 8.150 nan 0.000 0.446 340 G N -0.529 108.148 108.800 -0.206 0.000 2.469 340 G HA2 -0.294 3.667 3.960 0.003 0.000 0.220 340 G HA3 -0.294 3.667 3.960 0.003 0.000 0.220 340 G C 1.544 176.418 174.900 -0.044 0.000 1.136 340 G CA 1.089 46.128 45.100 -0.102 0.000 0.759 340 G HN 0.702 nan 8.290 nan 0.000 0.562 341 Q N -0.595 119.207 119.800 0.004 0.000 2.096 341 Q HA -0.097 4.244 4.340 0.003 0.000 0.204 341 Q C 2.478 178.540 176.000 0.102 0.000 0.982 341 Q CA 1.158 57.055 55.803 0.157 0.000 0.850 341 Q CB -0.372 28.570 28.738 0.339 0.000 0.901 341 Q HN 0.407 nan 8.270 nan 0.000 0.422 342 L N 1.463 122.558 121.223 -0.214 0.000 2.083 342 L HA -0.174 4.168 4.340 0.003 0.000 0.209 342 L C 2.242 178.953 176.870 -0.265 0.000 1.083 342 L CA 1.881 56.327 54.840 -0.657 0.000 0.752 342 L CB -0.576 41.009 42.059 -0.790 0.000 0.899 342 L HN 0.098 nan 8.230 nan 0.000 0.433 343 K N -0.420 119.888 120.400 -0.152 0.000 2.026 343 K HA -0.204 4.118 4.320 0.003 0.000 0.208 343 K C 1.887 178.480 176.600 -0.012 0.000 1.048 343 K CA 1.873 58.110 56.287 -0.082 0.000 0.929 343 K CB -0.128 32.329 32.500 -0.071 0.000 0.713 343 K HN 0.466 nan 8.250 nan 0.000 0.439 344 E N -0.272 119.947 120.200 0.032 0.000 2.051 344 E HA -0.199 4.153 4.350 0.003 0.000 0.192 344 E C 1.896 178.560 176.600 0.106 0.000 0.991 344 E CA 1.326 57.763 56.400 0.062 0.000 0.799 344 E CB -0.243 29.503 29.700 0.077 0.000 0.748 344 E HN 0.329 nan 8.360 nan 0.000 0.449 345 F N 1.599 121.563 119.950 0.023 0.000 2.126 345 F HA -0.217 4.312 4.527 0.002 0.000 0.299 345 F C 1.995 177.788 175.800 -0.011 0.000 1.096 345 F CA 1.252 59.295 58.000 0.071 0.000 1.255 345 F CB 0.021 39.142 39.000 0.202 0.000 0.997 345 F HN -0.064 nan 8.300 nan 0.000 0.479 346 L N -0.173 121.168 121.223 0.197 0.000 2.046 346 L HA -0.234 4.108 4.340 0.003 0.000 0.208 346 L C 2.031 178.879 176.870 -0.036 0.000 1.077 346 L CA 1.460 56.327 54.840 0.046 0.000 0.747 346 L CB -0.902 41.131 42.059 -0.043 0.000 0.896 346 L HN 0.134 nan 8.230 nan 0.000 0.432 347 D N 0.368 120.755 120.400 -0.021 0.000 2.117 347 D HA -0.157 4.485 4.640 0.003 0.000 0.197 347 D C 2.212 178.488 176.300 -0.040 0.000 0.987 347 D CA 1.470 55.453 54.000 -0.027 0.000 0.829 347 D CB -0.101 40.693 40.800 -0.010 0.000 0.961 347 D HN 0.303 nan 8.370 nan 0.000 0.460 348 A N 0.682 123.462 122.820 -0.066 0.000 1.873 348 A HA -0.175 4.147 4.320 0.003 0.000 0.215 348 A C 2.120 179.645 177.584 -0.099 0.000 1.186 348 A CA 1.649 53.632 52.037 -0.089 0.000 0.616 348 A CB -0.416 18.496 19.000 -0.146 0.000 0.823 348 A HN 0.063 nan 8.150 nan 0.000 0.442 349 K N -0.625 119.685 120.400 -0.149 0.000 2.209 349 K HA -0.001 4.321 4.320 0.003 0.000 0.204 349 K C 1.681 178.177 176.600 -0.174 0.000 1.048 349 K CA 0.998 57.198 56.287 -0.144 0.000 0.940 349 K CB -0.379 32.040 32.500 -0.134 0.000 0.729 349 K HN 0.212 nan 8.250 nan 0.000 0.451 350 V N 1.019 120.821 119.914 -0.186 0.000 2.407 350 V HA -0.232 3.890 4.120 0.003 0.000 0.248 350 V C 1.419 177.639 176.094 0.211 0.000 1.055 350 V CA 1.712 63.917 62.300 -0.158 0.000 1.049 350 V CB -0.204 31.592 31.823 -0.044 0.000 0.662 350 V HN 0.300 nan 8.190 nan 0.000 0.455 351 K N -0.712 119.744 120.400 0.092 0.000 2.444 351 K HA 0.109 4.430 4.320 0.003 0.000 0.193 351 K C 0.797 177.447 176.600 0.084 0.000 1.024 351 K CA -0.107 56.236 56.287 0.094 0.000 1.077 351 K CB 0.169 32.690 32.500 0.035 0.000 0.833 351 K HN 0.529 nan 8.250 nan 0.000 0.517 352 Q N 0.574 120.432 119.800 0.096 0.000 2.454 352 Q HA -0.003 4.339 4.340 0.003 0.000 0.247 352 Q C 1.219 177.277 176.000 0.096 0.000 1.028 352 Q CA 0.055 55.902 55.803 0.073 0.000 0.910 352 Q CB 1.135 29.905 28.738 0.053 0.000 1.276 352 Q HN 0.213 nan 8.270 nan 0.000 0.489 353 S N 0.958 116.691 115.700 0.055 0.000 2.368 353 S HA -0.180 4.292 4.470 0.003 0.000 0.224 353 S C 1.175 175.801 174.600 0.043 0.000 1.029 353 S CA 1.543 59.766 58.200 0.038 0.000 0.988 353 S CB -0.219 62.994 63.200 0.022 0.000 0.838 353 S HN 0.810 nan 8.310 nan 0.000 0.462 354 D N 0.606 121.043 120.400 0.062 0.000 2.178 354 D HA -0.161 4.481 4.640 0.003 0.000 0.202 354 D C 0.836 177.197 176.300 0.102 0.000 0.974 354 D CA 0.303 54.342 54.000 0.064 0.000 0.841 354 D CB -1.054 39.784 40.800 0.062 0.000 0.953 354 D HN 0.507 nan 8.370 nan 0.000 0.478 355 Y N 2.592 122.893 120.300 0.001 0.000 2.810 355 Y HA 0.136 4.687 4.550 0.002 0.000 0.332 355 Y C -0.747 175.153 175.900 0.001 0.000 1.243 355 Y CA -0.731 57.371 58.100 0.003 0.000 1.537 355 Y CB 0.115 38.576 38.460 0.002 0.000 1.265 355 Y HN -0.269 nan 8.280 nan 0.000 0.572 356 D N 6.437 126.698 120.400 -0.233 0.000 2.396 356 D HA 0.222 4.864 4.640 0.003 0.000 0.225 356 D C 1.155 177.044 176.300 -0.685 0.000 1.121 356 D CA -0.186 53.590 54.000 -0.372 0.000 0.853 356 D CB 0.796 41.529 40.800 -0.112 0.000 1.043 356 D HN 0.675 nan 8.370 nan 0.000 0.500 357 R N 1.961 122.012 120.500 -0.748 0.000 2.092 357 R HA -0.150 4.192 4.340 0.003 0.000 0.231 357 R C 1.610 177.779 176.300 -0.218 0.000 1.119 357 R CA 1.639 57.420 56.100 -0.531 0.000 0.970 357 R CB 0.098 30.195 30.300 -0.339 0.000 0.864 357 R HN 0.459 nan 8.270 nan 0.000 0.440 358 S N -0.526 115.071 115.700 -0.172 0.000 2.368 358 S HA -0.133 4.339 4.470 0.003 0.000 0.225 358 S C 1.791 176.360 174.600 -0.053 0.000 1.030 358 S CA 1.597 59.743 58.200 -0.089 0.000 0.999 358 S CB -0.411 62.743 63.200 -0.077 0.000 0.844 358 S HN 0.554 nan 8.310 nan 0.000 0.459 359 T N -1.401 113.125 114.554 -0.047 0.000 3.085 359 T HA 0.354 4.705 4.350 0.003 0.000 0.264 359 T C 0.451 175.167 174.700 0.027 0.000 1.019 359 T CA 0.025 62.120 62.100 -0.009 0.000 0.910 359 T CB 0.075 68.939 68.868 -0.006 0.000 1.059 359 T HN 0.304 nan 8.240 nan 0.000 0.542 360 S N 1.180 116.914 115.700 0.056 0.000 2.564 360 S HA 0.236 4.707 4.470 0.003 0.000 0.278 360 S C 0.702 175.362 174.600 0.101 0.000 1.333 360 S CA -0.455 57.838 58.200 0.155 0.000 1.048 360 S CB 0.232 63.685 63.200 0.422 0.000 0.900 360 S HN 0.443 nan 8.310 nan 0.000 0.505 361 N N 2.601 121.347 118.700 0.078 0.000 2.322 361 N HA 0.278 5.020 4.740 0.003 0.000 0.194 361 N C -0.749 174.783 175.510 0.036 0.000 1.126 361 N CA 0.137 53.212 53.050 0.041 0.000 0.845 361 N CB 0.033 38.531 38.487 0.019 0.000 0.976 361 N HN 0.530 nan 8.380 nan 0.000 0.475 362 I N 0.511 121.118 120.570 0.061 0.000 2.330 362 I HA 0.083 4.255 4.170 0.003 0.000 0.286 362 I C -0.300 175.852 176.117 0.059 0.000 1.025 362 I CA -0.844 60.475 61.300 0.031 0.000 1.197 362 I CB 0.809 38.797 38.000 -0.020 0.000 1.358 362 I HN -0.005 nan 8.210 nan 0.000 0.467 363 D N 9.742 130.163 120.400 0.034 0.000 2.383 363 D HA 0.103 4.744 4.640 0.003 0.000 0.252 363 D C -1.539 174.783 176.300 0.036 0.000 1.166 363 D CA -2.062 51.962 54.000 0.041 0.000 0.879 363 D CB 1.581 42.395 40.800 0.024 0.000 1.164 363 D HN 0.237 nan 8.370 nan 0.000 0.462 364 P HA -0.046 nan 4.420 nan 0.000 0.224 364 P C 1.681 178.997 177.300 0.027 0.000 1.157 364 P CA 0.539 63.670 63.100 0.051 0.000 0.799 364 P CB 0.349 32.106 31.700 0.096 0.000 0.809 365 L N -0.740 120.498 121.223 0.025 0.000 2.141 365 L HA -0.029 4.313 4.340 0.003 0.000 0.209 365 L C 1.567 178.441 176.870 0.007 0.000 1.094 365 L CA 1.234 56.083 54.840 0.015 0.000 0.763 365 L CB -0.807 41.261 42.059 0.014 0.000 0.908 365 L HN -0.109 nan 8.230 nan 0.000 0.437 366 K N 0.525 120.929 120.400 0.006 0.000 2.814 366 K HA 0.137 4.459 4.320 0.003 0.000 0.213 366 K C 1.380 177.973 176.600 -0.012 0.000 1.113 366 K CA 0.234 56.521 56.287 -0.001 0.000 1.145 366 K CB 0.157 32.659 32.500 0.004 0.000 0.948 366 K HN 0.274 nan 8.250 nan 0.000 0.464 367 T N -3.157 111.386 114.554 -0.018 0.000 3.085 367 T HA 0.059 4.411 4.350 0.003 0.000 0.263 367 T C 1.904 176.576 174.700 -0.047 0.000 1.127 367 T CA 0.695 62.772 62.100 -0.037 0.000 1.103 367 T CB 0.164 69.008 68.868 -0.039 0.000 0.921 367 T HN 0.100 nan 8.240 nan 0.000 0.510 368 A N 2.620 125.420 122.820 -0.033 0.000 1.858 368 A HA -0.104 4.218 4.320 0.003 0.000 0.216 368 A C 2.132 179.694 177.584 -0.036 0.000 1.190 368 A CA 1.779 53.794 52.037 -0.036 0.000 0.617 368 A CB -0.872 18.115 19.000 -0.022 0.000 0.827 368 A HN 0.463 nan 8.150 nan 0.000 0.443 369 D N -0.581 119.807 120.400 -0.021 0.000 2.144 369 D HA -0.102 4.540 4.640 0.003 0.000 0.200 369 D C 1.790 178.065 176.300 -0.041 0.000 0.978 369 D CA 1.006 55.001 54.000 -0.008 0.000 0.833 369 D CB -0.383 40.425 40.800 0.013 0.000 0.961 369 D HN 0.312 nan 8.370 nan 0.000 0.470 370 L N 0.977 122.164 121.223 -0.059 0.000 2.017 370 L HA -0.082 4.260 4.340 0.003 0.000 0.208 370 L C 2.093 178.885 176.870 -0.129 0.000 1.073 370 L CA 1.800 56.584 54.840 -0.093 0.000 0.745 370 L CB -1.028 40.981 42.059 -0.083 0.000 0.894 370 L HN -0.001 nan 8.230 nan 0.000 0.432 371 A N -0.791 121.953 122.820 -0.126 0.000 1.859 371 A HA -0.314 4.008 4.320 0.003 0.000 0.217 371 A C 2.329 179.852 177.584 -0.101 0.000 1.198 371 A CA 2.095 54.041 52.037 -0.152 0.000 0.629 371 A CB -0.972 17.934 19.000 -0.158 0.000 0.830 371 A HN 0.607 nan 8.150 nan 0.000 0.446 372 E N -0.424 119.732 120.200 -0.074 0.000 2.070 372 E HA -0.287 4.065 4.350 0.003 0.000 0.197 372 E C 2.162 178.723 176.600 -0.065 0.000 1.004 372 E CA 1.814 58.205 56.400 -0.015 0.000 0.805 372 E CB -0.159 29.552 29.700 0.017 0.000 0.744 372 E HN 0.647 nan 8.360 nan 0.000 0.451 373 K N 0.045 120.309 120.400 -0.227 0.000 2.032 373 K HA -0.193 4.129 4.320 0.003 0.000 0.209 373 K C 2.132 178.423 176.600 -0.514 0.000 1.048 373 K CA 1.191 57.075 56.287 -0.671 0.000 0.927 373 K CB -0.041 32.078 32.500 -0.634 0.000 0.712 373 K HN 0.050 nan 8.250 nan 0.000 0.441 374 L N 0.449 121.507 121.223 -0.276 0.000 2.056 374 L HA -0.087 4.255 4.340 0.003 0.000 0.207 374 L C 2.236 179.055 176.870 -0.084 0.000 1.078 374 L CA 1.485 56.216 54.840 -0.181 0.000 0.749 374 L CB -1.109 40.859 42.059 -0.152 0.000 0.901 374 L HN 0.209 nan 8.230 nan 0.000 0.433 375 F N 0.565 120.419 119.950 -0.159 0.000 2.102 375 F HA -0.213 4.316 4.527 0.003 0.000 0.298 375 F C 2.391 178.158 175.800 -0.054 0.000 1.105 375 F CA 1.671 59.626 58.000 -0.075 0.000 1.239 375 F CB -0.044 38.920 39.000 -0.059 0.000 0.991 375 F HN -0.011 nan 8.300 nan 0.000 0.474 376 K N -0.005 120.431 120.400 0.059 0.000 2.116 376 K HA -0.044 4.278 4.320 0.003 0.000 0.203 376 K C 2.138 178.680 176.600 -0.097 0.000 1.052 376 K CA 1.096 57.390 56.287 0.012 0.000 0.952 376 K CB -0.291 32.312 32.500 0.171 0.000 0.729 376 K HN 0.320 nan 8.250 nan 0.000 0.446 377 L N 1.449 122.530 121.223 -0.237 0.000 2.083 377 L HA -0.219 4.123 4.340 0.003 0.000 0.209 377 L C 2.594 179.283 176.870 -0.301 0.000 1.083 377 L CA 1.464 56.048 54.840 -0.428 0.000 0.752 377 L CB -0.533 41.076 42.059 -0.749 0.000 0.899 377 L HN 0.295 nan 8.230 nan 0.000 0.433 378 S N -0.300 115.299 115.700 -0.169 0.000 2.382 378 S HA -0.223 4.249 4.470 0.003 0.000 0.228 378 S C 1.940 176.502 174.600 -0.065 0.000 1.027 378 S CA 0.935 59.103 58.200 -0.053 0.000 0.991 378 S CB -0.329 62.822 63.200 -0.083 0.000 0.823 378 S HN 0.408 nan 8.310 nan 0.000 0.469 379 R N 0.720 121.134 120.500 -0.143 0.000 2.317 379 R HA 0.312 4.654 4.340 0.003 0.000 0.208 379 R C 1.240 177.521 176.300 -0.032 0.000 0.914 379 R CA 0.394 56.432 56.100 -0.103 0.000 1.060 379 R CB -0.068 30.125 30.300 -0.178 0.000 1.015 379 R HN 0.572 nan 8.270 nan 0.000 0.498 380 G N 1.898 110.679 108.800 -0.031 0.000 2.273 380 G HA2 -0.283 3.679 3.960 0.003 0.000 0.280 380 G HA3 -0.283 3.679 3.960 0.003 0.000 0.280 380 G C 0.247 175.149 174.900 0.004 0.000 1.047 380 G CA 0.052 45.148 45.100 -0.006 0.000 0.869 380 G HN 0.233 nan 8.290 nan 0.000 0.502 381 R N -0.885 119.624 120.500 0.015 0.000 2.690 381 R HA 0.159 4.501 4.340 0.003 0.000 0.419 381 R C -0.351 176.005 176.300 0.094 0.000 1.090 381 R CA -0.611 55.515 56.100 0.043 0.000 1.064 381 R CB 0.370 30.701 30.300 0.052 0.000 1.391 381 R HN 0.417 nan 8.270 nan 0.000 0.586 382 Y N 1.127 121.381 120.300 -0.076 0.000 2.676 382 Y HA 0.452 5.003 4.550 0.002 0.000 0.338 382 Y C 0.276 176.148 175.900 -0.047 0.000 1.057 382 Y CA -1.306 56.752 58.100 -0.070 0.000 1.314 382 Y CB 0.687 39.066 38.460 -0.136 0.000 1.164 382 Y HN 0.161 nan 8.280 nan 0.000 0.509 383 G N 7.521 116.185 108.800 -0.225 0.000 2.571 383 G HA2 0.406 4.368 3.960 0.003 0.000 0.327 383 G HA3 0.406 4.368 3.960 0.003 0.000 0.327 383 G C -0.652 174.138 174.900 -0.183 0.000 1.008 383 G CA -0.548 44.454 45.100 -0.164 0.000 1.136 383 G HN 0.618 nan 8.290 nan 0.000 0.444 384 L N 3.797 124.781 121.223 -0.398 0.000 2.399 384 L HA 0.398 4.740 4.340 0.003 0.000 0.266 384 L C -1.567 174.973 176.870 -0.551 0.000 1.114 384 L CA -1.868 52.719 54.840 -0.421 0.000 0.804 384 L CB 1.956 43.735 42.059 -0.467 0.000 1.146 384 L HN 0.327 nan 8.230 nan 0.000 0.451 385 P HA 0.136 nan 4.420 nan 0.000 0.278 385 P C -0.880 176.032 177.300 -0.647 0.000 1.258 385 P CA -0.597 61.700 63.100 -1.338 0.000 0.811 385 P CB 0.907 31.779 31.700 -1.380 0.000 1.063 386 L N 0.981 121.918 121.223 -0.477 0.000 2.395 386 L HA 0.186 4.528 4.340 0.003 0.000 0.268 386 L C 1.195 177.929 176.870 -0.226 0.000 1.223 386 L CA 0.454 55.109 54.840 -0.309 0.000 1.093 386 L CB -1.069 40.874 42.059 -0.194 0.000 1.349 386 L HN 0.314 nan 8.230 nan 0.000 0.427 387 S N 0.758 116.326 115.700 -0.220 0.000 2.580 387 S HA 0.352 4.824 4.470 0.003 0.000 0.274 387 S C 0.460 175.015 174.600 -0.076 0.000 1.329 387 S CA -0.395 57.721 58.200 -0.141 0.000 1.036 387 S CB 0.876 64.001 63.200 -0.125 0.000 0.919 387 S HN 0.530 nan 8.310 nan 0.000 0.515 388 S N 1.789 117.462 115.700 -0.045 0.000 2.601 388 S HA 0.344 4.816 4.470 0.003 0.000 0.271 388 S C 0.074 174.681 174.600 0.012 0.000 1.305 388 S CA -0.643 57.552 58.200 -0.007 0.000 1.022 388 S CB 0.379 63.580 63.200 0.002 0.000 0.940 388 S HN 0.739 nan 8.310 nan 0.000 0.525 389 R N 2.597 123.122 120.500 0.042 0.000 2.537 389 R HA 0.289 4.630 4.340 0.003 0.000 0.280 389 R C -2.024 174.313 176.300 0.062 0.000 1.058 389 R CA -1.128 55.008 56.100 0.061 0.000 1.057 389 R CB 0.208 30.556 30.300 0.080 0.000 0.973 389 R HN 0.469 nan 8.270 nan 0.000 0.438 390 P HA 0.057 nan 4.420 nan 0.000 0.279 390 P C -0.591 176.730 177.300 0.036 0.000 1.252 390 P CA -0.580 62.533 63.100 0.021 0.000 0.811 390 P CB 0.677 32.387 31.700 0.017 0.000 1.035 391 V N 0.033 119.932 119.914 -0.026 0.000 3.061 391 V HA 0.073 4.195 4.120 0.003 0.000 0.306 391 V C 0.710 176.832 176.094 0.047 0.000 1.118 391 V CA -0.690 61.589 62.300 -0.036 0.000 1.231 391 V CB -0.613 31.120 31.823 -0.150 0.000 0.956 391 V HN 0.433 nan 8.190 nan 0.000 0.499 392 V N 2.166 122.113 119.914 0.056 0.000 2.637 392 V HA 0.367 4.489 4.120 0.003 0.000 0.296 392 V C 1.060 177.233 176.094 0.133 0.000 1.046 392 V CA -0.304 62.020 62.300 0.039 0.000 1.066 392 V CB 0.475 32.252 31.823 -0.078 0.000 0.968 392 V HN 0.962 nan 8.190 nan 0.000 0.483 393 K N 2.787 123.307 120.400 0.200 0.000 2.202 393 K HA 0.181 4.503 4.320 0.003 0.000 0.201 393 K C 0.755 177.584 176.600 0.382 0.000 1.051 393 K CA 1.135 57.582 56.287 0.267 0.000 0.977 393 K CB 0.414 33.002 32.500 0.146 0.000 0.792 393 K HN 0.920 nan 8.250 nan 0.000 0.469 394 S N -0.007 115.894 115.700 0.336 0.000 2.546 394 S HA 0.664 5.136 4.470 0.003 0.000 0.274 394 S C -0.726 174.038 174.600 0.273 0.000 1.121 394 S CA -0.943 57.428 58.200 0.286 0.000 0.887 394 S CB 2.193 65.476 63.200 0.138 0.000 1.094 394 S HN 0.034 nan 8.310 nan 0.000 0.474 395 M N 3.323 123.082 119.600 0.264 0.000 2.386 395 M HA 0.503 4.985 4.480 0.003 0.000 0.293 395 M C -1.338 175.027 176.300 0.107 0.000 1.120 395 M CA -0.427 54.982 55.300 0.182 0.000 0.909 395 M CB 2.452 35.189 32.600 0.228 0.000 1.661 395 M HN 0.868 nan 8.290 nan 0.000 0.452 396 M N 2.250 121.882 119.600 0.053 0.000 2.457 396 M HA 0.553 5.035 4.480 0.003 0.000 0.300 396 M C -1.800 174.461 176.300 -0.066 0.000 1.141 396 M CA -0.154 55.140 55.300 -0.010 0.000 0.901 396 M CB 2.417 35.004 32.600 -0.022 0.000 1.687 396 M HN 0.655 nan 8.290 nan 0.000 0.449 397 S N 3.927 119.516 115.700 -0.185 0.000 2.561 397 S HA 0.768 5.240 4.470 0.003 0.000 0.303 397 S C -1.261 172.854 174.600 -0.809 0.000 1.110 397 S CA -0.602 57.395 58.200 -0.339 0.000 1.034 397 S CB 1.015 64.081 63.200 -0.223 0.000 1.010 397 S HN 0.910 nan 8.310 nan 0.000 0.482 398 N N 2.298 120.606 118.700 -0.653 0.000 2.853 398 N HA 0.589 5.331 4.740 0.003 0.000 0.258 398 N C -1.835 173.510 175.510 -0.275 0.000 1.444 398 N CA -0.830 51.811 53.050 -0.681 0.000 0.837 398 N CB 1.323 39.612 38.487 -0.330 0.000 1.489 398 N HN 0.417 nan 8.380 nan 0.000 0.529 399 K N 0.122 120.431 120.400 -0.151 0.000 2.535 399 K HA 0.463 4.784 4.320 0.003 0.000 0.250 399 K C -1.626 174.855 176.600 -0.199 0.000 0.948 399 K CA -0.387 55.785 56.287 -0.193 0.000 0.796 399 K CB 0.811 32.985 32.500 -0.543 0.000 1.216 399 K HN 0.560 nan 8.250 nan 0.000 0.432 400 N N 4.375 123.003 118.700 -0.121 0.000 2.442 400 N HA 0.232 4.974 4.740 0.003 0.000 0.265 400 N C -0.735 174.703 175.510 -0.120 0.000 1.138 400 N CA -0.072 52.928 53.050 -0.082 0.000 0.956 400 N CB 0.580 39.053 38.487 -0.022 0.000 1.067 400 N HN 0.483 nan 8.380 nan 0.000 0.474 401 L N 3.087 124.246 121.223 -0.108 0.000 2.295 401 L HA 0.504 4.846 4.340 0.003 0.000 0.285 401 L C 0.607 177.452 176.870 -0.042 0.000 1.035 401 L CA -0.527 54.255 54.840 -0.096 0.000 0.806 401 L CB 1.172 43.173 42.059 -0.097 0.000 1.214 401 L HN 0.260 nan 8.230 nan 0.000 0.426 402 R N 1.594 122.076 120.500 -0.029 0.000 2.744 402 R HA 0.774 5.116 4.340 0.003 0.000 0.279 402 R C 0.026 176.323 176.300 -0.004 0.000 0.977 402 R CA -0.326 55.764 56.100 -0.016 0.000 0.906 402 R CB 2.137 32.422 30.300 -0.025 0.000 1.197 402 R HN 0.817 nan 8.270 nan 0.000 0.463 403 G N 1.653 110.452 108.800 -0.002 0.000 2.584 403 G HA2 -0.291 3.671 3.960 0.003 0.000 0.229 403 G HA3 -0.291 3.671 3.960 0.003 0.000 0.229 403 G C -0.435 174.471 174.900 0.010 0.000 1.320 403 G CA -0.400 44.703 45.100 0.004 0.000 0.891 403 G HN 0.551 nan 8.290 nan 0.000 0.573 404 K N 0.151 120.561 120.400 0.016 0.000 2.681 404 K HA 0.427 4.749 4.320 0.003 0.000 0.211 404 K C 1.827 178.450 176.600 0.039 0.000 1.075 404 K CA 0.562 56.861 56.287 0.020 0.000 1.141 404 K CB 0.638 33.141 32.500 0.004 0.000 0.896 404 K HN 0.369 nan 8.250 nan 0.000 0.470 405 S N 0.128 115.873 115.700 0.075 0.000 2.465 405 S HA -0.138 4.334 4.470 0.003 0.000 0.241 405 S C 0.662 175.377 174.600 0.192 0.000 1.000 405 S CA 0.655 58.942 58.200 0.145 0.000 0.964 405 S CB -0.066 63.286 63.200 0.254 0.000 0.763 405 S HN 0.506 nan 8.310 nan 0.000 0.512 406 C N 1.824 121.208 119.300 0.141 0.000 3.169 406 C HA 0.536 4.998 4.460 0.003 0.000 0.232 406 C C 0.647 175.673 174.990 0.060 0.000 1.316 406 C CA -0.946 58.157 59.018 0.142 0.000 1.545 406 C CB -1.632 26.219 27.740 0.184 0.000 1.785 406 C HN 0.511 nan 8.230 nan 0.000 0.454 407 N N 1.083 119.727 118.700 -0.092 0.000 2.280 407 N HA 0.115 4.857 4.740 0.003 0.000 0.192 407 N C 0.172 175.208 175.510 -0.790 0.000 1.109 407 N CA 0.292 53.177 53.050 -0.275 0.000 0.855 407 N CB 0.452 38.855 38.487 -0.140 0.000 0.974 407 N HN 0.743 nan 8.380 nan 0.000 0.482 408 S N -1.970 113.307 115.700 -0.705 0.000 2.588 408 S HA 0.320 4.792 4.470 0.003 0.000 0.269 408 S C 0.678 175.131 174.600 -0.245 0.000 1.157 408 S CA -0.816 56.976 58.200 -0.680 0.000 0.824 408 S CB 0.485 63.490 63.200 -0.325 0.000 1.126 408 S HN -0.051 nan 8.310 nan 0.000 0.464 409 I N 0.928 121.467 120.570 -0.052 0.000 2.143 409 I HA -0.232 3.940 4.170 0.003 0.000 0.245 409 I C 2.289 178.421 176.117 0.025 0.000 1.068 409 I CA 1.846 63.194 61.300 0.080 0.000 1.326 409 I CB -0.240 37.808 38.000 0.080 0.000 1.028 409 I HN 0.625 nan 8.210 nan 0.000 0.412 410 V N 0.470 120.366 119.914 -0.030 0.000 2.343 410 V HA -0.319 3.803 4.120 0.003 0.000 0.247 410 V C 2.023 178.082 176.094 -0.058 0.000 1.051 410 V CA 2.124 64.398 62.300 -0.044 0.000 1.036 410 V CB -0.604 31.182 31.823 -0.063 0.000 0.654 410 V HN 0.438 nan 8.190 nan 0.000 0.451 411 D N -0.656 119.708 120.400 -0.060 0.000 2.144 411 D HA -0.147 4.495 4.640 0.003 0.000 0.199 411 D C 2.159 178.485 176.300 0.044 0.000 0.984 411 D CA 1.715 55.686 54.000 -0.049 0.000 0.834 411 D CB -0.270 40.515 40.800 -0.024 0.000 0.955 411 D HN 0.487 nan 8.370 nan 0.000 0.465 412 C N 0.559 119.928 119.300 0.115 0.000 2.440 412 C HA -0.013 4.448 4.460 0.003 0.000 0.278 412 C C 2.846 177.898 174.990 0.103 0.000 1.295 412 C CA -0.103 59.029 59.018 0.189 0.000 1.738 412 C CB -0.935 26.927 27.740 0.204 0.000 1.987 412 C HN 0.341 nan 8.230 nan 0.000 0.492 413 I N 1.092 121.684 120.570 0.038 0.000 2.315 413 I HA -0.172 4.000 4.170 0.003 0.000 0.248 413 I C 2.525 178.592 176.117 -0.084 0.000 1.117 413 I CA 1.298 62.593 61.300 -0.008 0.000 1.404 413 I CB -0.533 37.464 38.000 -0.005 0.000 1.071 413 I HN 0.270 nan 8.210 nan 0.000 0.419 414 S N -0.011 115.600 115.700 -0.147 0.000 2.370 414 S HA -0.225 4.247 4.470 0.003 0.000 0.226 414 S C 1.622 176.002 174.600 -0.366 0.000 1.033 414 S CA 1.575 59.607 58.200 -0.280 0.000 1.011 414 S CB -0.396 62.567 63.200 -0.395 0.000 0.852 414 S HN 0.477 nan 8.310 nan 0.000 0.457 415 W N 1.513 122.642 121.300 -0.286 0.000 2.388 415 W HA 0.095 4.757 4.660 0.003 0.000 0.294 415 W C 1.907 177.870 176.519 -0.928 0.000 1.212 415 W CA 0.131 57.147 57.345 -0.548 0.000 1.271 415 W CB -0.295 28.885 29.460 -0.468 0.000 1.126 415 W HN 0.224 nan 8.180 nan 0.000 0.535 416 L N 0.278 121.305 121.223 -0.326 0.000 2.141 416 L HA -0.193 4.149 4.340 0.003 0.000 0.209 416 L C 2.094 178.868 176.870 -0.161 0.000 1.094 416 L CA 1.295 55.993 54.840 -0.236 0.000 0.763 416 L CB -0.700 41.358 42.059 -0.002 0.000 0.908 416 L HN 0.112 nan 8.230 nan 0.000 0.437 417 E N -0.350 119.751 120.200 -0.165 0.000 2.110 417 E HA -0.194 4.157 4.350 0.003 0.000 0.193 417 E C 2.230 178.742 176.600 -0.147 0.000 0.988 417 E CA 1.244 57.575 56.400 -0.114 0.000 0.804 417 E CB -0.083 29.552 29.700 -0.110 0.000 0.745 417 E HN 0.305 nan 8.360 nan 0.000 0.458 418 V N 0.971 120.730 119.914 -0.259 0.000 2.453 418 V HA -0.205 3.917 4.120 0.003 0.000 0.247 418 V C 1.926 177.895 176.094 -0.209 0.000 1.048 418 V CA 1.358 63.442 62.300 -0.359 0.000 1.049 418 V CB -0.493 31.167 31.823 -0.272 0.000 0.672 418 V HN 0.164 nan 8.190 nan 0.000 0.457 419 F N -0.205 119.695 119.950 -0.083 0.000 2.134 419 F HA -0.133 4.396 4.527 0.003 0.000 0.299 419 F C 2.595 178.389 175.800 -0.011 0.000 1.097 419 F CA 0.725 58.702 58.000 -0.039 0.000 1.264 419 F CB -1.833 37.186 39.000 0.031 0.000 1.001 419 F HN 0.179 nan 8.300 nan 0.000 0.479 420 C N 0.186 119.591 119.300 0.175 0.000 2.429 420 C HA -0.056 4.406 4.460 0.003 0.000 0.277 420 C C 3.150 178.219 174.990 0.130 0.000 1.262 420 C CA 0.935 60.039 59.018 0.144 0.000 1.733 420 C CB -1.525 26.263 27.740 0.080 0.000 2.010 420 C HN 0.500 nan 8.230 nan 0.000 0.483 421 A N 0.179 123.044 122.820 0.075 0.000 1.902 421 A HA -0.236 4.086 4.320 0.003 0.000 0.217 421 A C 2.116 179.828 177.584 0.214 0.000 1.181 421 A CA 1.983 54.103 52.037 0.138 0.000 0.623 421 A CB -0.623 18.463 19.000 0.144 0.000 0.818 421 A HN 0.722 nan 8.150 nan 0.000 0.443 422 E N -0.231 120.038 120.200 0.115 0.000 2.046 422 E HA -0.113 4.239 4.350 0.003 0.000 0.190 422 E C 1.945 178.654 176.600 0.180 0.000 0.982 422 E CA 0.948 57.472 56.400 0.208 0.000 0.800 422 E CB -0.190 29.585 29.700 0.125 0.000 0.756 422 E HN 0.605 nan 8.360 nan 0.000 0.449 423 L N 0.472 121.786 121.223 0.152 0.000 2.083 423 L HA -0.155 4.187 4.340 0.003 0.000 0.209 423 L C 2.644 179.584 176.870 0.116 0.000 1.083 423 L CA 1.399 56.319 54.840 0.133 0.000 0.752 423 L CB -0.555 41.593 42.059 0.148 0.000 0.899 423 L HN 0.194 nan 8.230 nan 0.000 0.433 424 T N -0.683 113.968 114.554 0.161 0.000 2.665 424 T HA -0.232 4.119 4.350 0.003 0.000 0.268 424 T C 2.123 176.889 174.700 0.112 0.000 1.035 424 T CA 1.937 64.132 62.100 0.159 0.000 1.151 424 T CB -0.294 68.715 68.868 0.236 0.000 0.862 424 T HN 0.549 nan 8.240 nan 0.000 0.438 425 S N 1.304 117.098 115.700 0.156 0.000 2.428 425 S HA -0.026 4.446 4.470 0.003 0.000 0.230 425 S C 2.040 176.694 174.600 0.089 0.000 1.014 425 S CA 0.562 58.850 58.200 0.148 0.000 0.957 425 S CB -0.275 63.068 63.200 0.237 0.000 0.784 425 S HN 0.437 nan 8.310 nan 0.000 0.499 426 R N 0.322 120.869 120.500 0.077 0.000 2.115 426 R HA 0.217 4.559 4.340 0.003 0.000 0.226 426 R C 2.146 178.423 176.300 -0.038 0.000 1.100 426 R CA 1.401 57.517 56.100 0.027 0.000 0.980 426 R CB -0.483 29.843 30.300 0.043 0.000 0.875 426 R HN 0.472 nan 8.270 nan 0.000 0.445 427 I N 0.914 121.452 120.570 -0.054 0.000 2.315 427 I HA -0.284 3.887 4.170 0.003 0.000 0.248 427 I C 2.324 178.374 176.117 -0.111 0.000 1.117 427 I CA 1.399 62.621 61.300 -0.129 0.000 1.404 427 I CB -0.193 37.663 38.000 -0.241 0.000 1.071 427 I HN 0.189 nan 8.210 nan 0.000 0.419 428 Q N 0.158 119.926 119.800 -0.053 0.000 2.084 428 Q HA -0.271 4.071 4.340 0.003 0.000 0.202 428 Q C 1.798 177.770 176.000 -0.046 0.000 0.978 428 Q CA 1.958 57.745 55.803 -0.026 0.000 0.844 428 Q CB -0.189 28.564 28.738 0.025 0.000 0.898 428 Q HN 0.440 nan 8.270 nan 0.000 0.426 429 D N 0.391 120.761 120.400 -0.049 0.000 2.117 429 D HA -0.129 4.513 4.640 0.003 0.000 0.197 429 D C 1.737 177.938 176.300 -0.165 0.000 0.987 429 D CA 0.870 54.828 54.000 -0.070 0.000 0.829 429 D CB -0.015 40.758 40.800 -0.045 0.000 0.961 429 D HN 0.124 nan 8.370 nan 0.000 0.460 430 L N 0.216 121.296 121.223 -0.238 0.000 2.046 430 L HA -0.126 4.216 4.340 0.003 0.000 0.208 430 L C 2.407 179.005 176.870 -0.454 0.000 1.077 430 L CA 1.201 55.751 54.840 -0.484 0.000 0.747 430 L CB -0.390 41.381 42.059 -0.479 0.000 0.896 430 L HN 0.139 nan 8.230 nan 0.000 0.432 431 E N -0.444 119.636 120.200 -0.199 0.000 2.118 431 E HA -0.261 4.090 4.350 0.003 0.000 0.195 431 E C 2.229 178.796 176.600 -0.054 0.000 0.992 431 E CA 1.097 57.456 56.400 -0.069 0.000 0.804 431 E CB -0.022 29.661 29.700 -0.028 0.000 0.741 431 E HN 0.558 nan 8.360 nan 0.000 0.458 432 Q N 0.343 120.097 119.800 -0.076 0.000 2.084 432 Q HA -0.214 4.127 4.340 0.003 0.000 0.202 432 Q C 2.148 178.111 176.000 -0.061 0.000 0.978 432 Q CA 1.248 57.024 55.803 -0.045 0.000 0.844 432 Q CB -0.109 28.610 28.738 -0.032 0.000 0.898 432 Q HN 0.315 nan 8.270 nan 0.000 0.426 433 E N 0.038 120.141 120.200 -0.161 0.000 2.077 433 E HA -0.198 4.154 4.350 0.003 0.000 0.193 433 E C 1.265 177.845 176.600 -0.032 0.000 0.989 433 E CA 1.106 57.408 56.400 -0.164 0.000 0.800 433 E CB 0.068 29.551 29.700 -0.362 0.000 0.746 433 E HN 0.339 nan 8.360 nan 0.000 0.452 434 Y N -0.038 120.250 120.300 -0.021 0.000 2.490 434 Y HA 0.165 4.718 4.550 0.005 0.000 0.285 434 Y C 1.099 176.992 175.900 -0.012 0.000 1.117 434 Y CA 0.592 58.679 58.100 -0.022 0.000 1.262 434 Y CB -0.454 37.983 38.460 -0.038 0.000 1.043 434 Y HN 0.077 nan 8.280 nan 0.000 0.553 435 N N 0.632 119.411 118.700 0.131 0.000 2.721 435 N HA -0.225 4.517 4.740 0.003 0.000 0.249 435 N C -1.174 174.388 175.510 0.087 0.000 1.072 435 N CA 0.725 53.824 53.050 0.082 0.000 0.710 435 N CB -0.769 37.755 38.487 0.061 0.000 0.993 435 N HN 0.319 nan 8.380 nan 0.000 0.547 436 K N -0.016 120.457 120.400 0.122 0.000 2.502 436 K HA 0.379 4.700 4.320 0.003 0.000 0.257 436 K C -0.327 176.330 176.600 0.095 0.000 0.938 436 K CA -0.903 55.441 56.287 0.094 0.000 0.819 436 K CB 2.013 34.559 32.500 0.076 0.000 1.333 436 K HN 0.100 nan 8.250 nan 0.000 0.434 437 I N 2.174 122.781 120.570 0.063 0.000 2.556 437 I HA 0.022 4.194 4.170 0.003 0.000 0.284 437 I C -0.635 175.520 176.117 0.062 0.000 1.114 437 I CA -0.272 61.059 61.300 0.052 0.000 1.418 437 I CB 0.705 38.730 38.000 0.042 0.000 1.394 437 I HN 0.180 nan 8.210 nan 0.000 0.552 438 V N 8.959 128.900 119.914 0.046 0.000 2.417 438 V HA 0.476 4.598 4.120 0.003 0.000 0.291 438 V C -0.307 175.813 176.094 0.042 0.000 1.024 438 V CA -0.560 61.773 62.300 0.055 0.000 0.861 438 V CB 1.704 33.525 31.823 -0.003 0.000 0.985 438 V HN 0.534 nan 8.190 nan 0.000 0.436 439 I N 7.921 128.587 120.570 0.159 0.000 2.548 439 I HA 0.557 4.729 4.170 0.003 0.000 0.287 439 I C -2.671 173.622 176.117 0.293 0.000 1.103 439 I CA -2.101 59.284 61.300 0.142 0.000 1.049 439 I CB 3.137 41.174 38.000 0.062 0.000 1.232 439 I HN 0.443 nan 8.210 nan 0.000 0.429 440 P HA 0.351 nan 4.420 nan 0.000 0.285 440 P C -0.660 176.757 177.300 0.196 0.000 1.259 440 P CA -0.374 62.733 63.100 0.011 0.000 0.794 440 P CB 1.671 33.307 31.700 -0.107 0.000 0.940 441 R N 0.282 120.815 120.500 0.054 0.000 2.308 441 R HA 0.241 4.582 4.340 0.003 0.000 0.202 441 R C 0.256 176.571 176.300 0.025 0.000 0.898 441 R CA 0.788 56.948 56.100 0.099 0.000 1.046 441 R CB 0.259 30.611 30.300 0.087 0.000 1.026 441 R HN 0.449 nan 8.270 nan 0.000 0.512 442 T N 0.156 114.696 114.554 -0.022 0.000 2.848 442 T HA 0.538 4.890 4.350 0.003 0.000 0.285 442 T C -1.096 173.612 174.700 0.015 0.000 0.995 442 T CA -0.551 61.551 62.100 0.002 0.000 0.970 442 T CB 2.262 71.125 68.868 -0.008 0.000 0.976 442 T HN -0.269 nan 8.240 nan 0.000 0.441 443 V N 2.174 122.139 119.914 0.086 0.000 2.715 443 V HA 0.834 4.956 4.120 0.003 0.000 0.310 443 V C -0.118 176.116 176.094 0.232 0.000 1.054 443 V CA -0.814 61.556 62.300 0.117 0.000 0.928 443 V CB 2.022 33.880 31.823 0.059 0.000 1.007 443 V HN 0.855 nan 8.190 nan 0.000 0.437 444 S N 4.042 119.859 115.700 0.196 0.000 2.672 444 S HA 0.675 5.147 4.470 0.003 0.000 0.291 444 S C -1.125 173.601 174.600 0.210 0.000 1.145 444 S CA -0.558 57.768 58.200 0.210 0.000 1.013 444 S CB 0.671 63.933 63.200 0.104 0.000 1.017 444 S HN 0.476 nan 8.310 nan 0.000 0.487 445 I N 4.542 125.284 120.570 0.286 0.000 2.392 445 I HA 0.572 4.744 4.170 0.003 0.000 0.295 445 I C 0.521 176.734 176.117 0.161 0.000 0.985 445 I CA -0.216 61.229 61.300 0.241 0.000 1.221 445 I CB 1.278 39.478 38.000 0.333 0.000 1.366 445 I HN 0.814 nan 8.210 nan 0.000 0.467 446 S N 6.899 122.674 115.700 0.125 0.000 2.607 446 S HA 0.930 5.402 4.470 0.003 0.000 0.273 446 S C -1.043 173.604 174.600 0.079 0.000 1.148 446 S CA -0.702 57.557 58.200 0.098 0.000 0.833 446 S CB 2.662 65.901 63.200 0.066 0.000 1.130 446 S HN 0.515 nan 8.310 nan 0.000 0.470 447 L N -1.742 119.521 121.223 0.066 0.000 2.671 447 L HA 0.778 5.119 4.340 0.003 0.000 0.259 447 L C -1.479 175.390 176.870 -0.002 0.000 1.021 447 L CA -0.895 53.948 54.840 0.004 0.000 0.871 447 L CB 1.351 43.370 42.059 -0.065 0.000 1.472 447 L HN 0.768 nan 8.230 nan 0.000 0.410 448 K N 0.616 120.984 120.400 -0.053 0.000 2.292 448 K HA 0.652 4.974 4.320 0.003 0.000 0.257 448 K C -0.437 176.048 176.600 -0.192 0.000 0.940 448 K CA -0.528 55.733 56.287 -0.043 0.000 0.811 448 K CB 2.164 34.693 32.500 0.047 0.000 1.120 448 K HN 0.958 nan 8.250 nan 0.000 0.428 449 T N -1.470 112.956 114.554 -0.214 0.000 2.732 449 T HA 0.079 4.430 4.350 0.003 0.000 0.287 449 T C 1.371 175.867 174.700 -0.340 0.000 0.993 449 T CA -0.455 61.440 62.100 -0.343 0.000 0.966 449 T CB 0.926 69.654 68.868 -0.234 0.000 1.047 449 T HN 0.663 nan 8.240 nan 0.000 0.527 450 K N 0.263 120.483 120.400 -0.300 0.000 2.144 450 K HA -0.185 4.137 4.320 0.003 0.000 0.209 450 K C 1.887 178.249 176.600 -0.396 0.000 1.047 450 K CA 1.988 58.098 56.287 -0.294 0.000 0.927 450 K CB -0.580 31.832 32.500 -0.146 0.000 0.716 450 K HN 0.743 nan 8.250 nan 0.000 0.454 451 S N -1.452 114.104 115.700 -0.240 0.000 2.614 451 S HA 0.062 4.533 4.470 0.003 0.000 0.230 451 S C -0.085 174.526 174.600 0.018 0.000 0.952 451 S CA -0.311 57.824 58.200 -0.108 0.000 0.949 451 S CB -0.379 62.827 63.200 0.009 0.000 0.786 451 S HN 0.474 nan 8.310 nan 0.000 0.478 452 Y N -0.213 120.086 120.300 -0.002 0.000 4.841 452 Y HA -0.231 4.321 4.550 0.003 0.000 0.242 452 Y C 0.267 176.179 175.900 0.021 0.000 1.002 452 Y CA 0.536 58.636 58.100 0.000 0.000 2.011 452 Y CB -2.428 36.031 38.460 -0.001 0.000 1.554 452 Y HN 0.458 nan 8.280 nan 0.000 0.618 453 E N 0.416 120.696 120.200 0.134 0.000 2.383 453 E HA 0.387 4.739 4.350 0.003 0.000 0.264 453 E C -0.193 176.515 176.600 0.181 0.000 1.050 453 E CA -0.323 56.166 56.400 0.148 0.000 0.896 453 E CB 1.242 31.056 29.700 0.191 0.000 0.982 453 E HN 0.020 nan 8.360 nan 0.000 0.424 454 V N 3.637 123.634 119.914 0.137 0.000 2.407 454 V HA 0.221 4.343 4.120 0.003 0.000 0.278 454 V C -0.941 175.242 176.094 0.148 0.000 1.037 454 V CA -0.387 61.992 62.300 0.131 0.000 0.900 454 V CB 0.115 31.972 31.823 0.056 0.000 0.983 454 V HN 0.520 nan 8.190 nan 0.000 0.459 455 Y N 3.936 124.240 120.300 0.006 0.000 2.485 455 Y HA 0.797 5.349 4.550 0.003 0.000 0.345 455 Y C 0.218 176.127 175.900 0.016 0.000 0.998 455 Y CA -0.986 57.128 58.100 0.024 0.000 1.059 455 Y CB 1.994 40.497 38.460 0.072 0.000 1.234 455 Y HN 0.538 nan 8.280 nan 0.000 0.461 456 R N 2.167 122.743 120.500 0.127 0.000 2.594 456 R HA 0.566 4.907 4.340 0.003 0.000 0.265 456 R C -2.112 174.179 176.300 -0.015 0.000 1.070 456 R CA -0.942 55.195 56.100 0.060 0.000 0.909 456 R CB 1.703 32.018 30.300 0.024 0.000 1.243 456 R HN 0.654 nan 8.270 nan 0.000 0.455 457 K N 1.536 121.896 120.400 -0.067 0.000 2.541 457 K HA 0.459 4.781 4.320 0.003 0.000 0.250 457 K C -1.803 174.590 176.600 -0.345 0.000 0.950 457 K CA -0.366 55.733 56.287 -0.314 0.000 0.805 457 K CB 2.248 34.426 32.500 -0.538 0.000 1.166 457 K HN 0.492 nan 8.250 nan 0.000 0.430 458 S N 1.416 116.941 115.700 -0.293 0.000 2.532 458 S HA 0.942 5.414 4.470 0.003 0.000 0.301 458 S C -0.725 173.850 174.600 -0.041 0.000 1.083 458 S CA -0.432 57.737 58.200 -0.053 0.000 1.025 458 S CB 1.762 64.962 63.200 -0.001 0.000 1.056 458 S HN 0.843 nan 8.310 nan 0.000 0.494 459 G N 1.529 110.503 108.800 0.290 0.000 2.506 459 G HA2 0.604 4.566 3.960 0.003 0.000 0.292 459 G HA3 0.604 4.566 3.960 0.003 0.000 0.292 459 G C -3.634 171.404 174.900 0.231 0.000 1.425 459 G CA -0.969 44.313 45.100 0.304 0.000 0.788 459 G HN 0.431 nan 8.290 nan 0.000 0.490 460 P HA 0.420 nan 4.420 nan 0.000 0.275 460 P C -0.394 176.886 177.300 -0.034 0.000 1.228 460 P CA -0.473 62.650 63.100 0.039 0.000 0.786 460 P CB 1.717 33.430 31.700 0.021 0.000 0.927 461 V N 1.418 121.265 119.914 -0.112 0.000 2.448 461 V HA 0.791 4.913 4.120 0.003 0.000 0.295 461 V C -0.870 174.928 176.094 -0.494 0.000 1.025 461 V CA -0.817 61.312 62.300 -0.286 0.000 0.859 461 V CB 0.881 32.540 31.823 -0.272 0.000 0.988 461 V HN 0.667 nan 8.190 nan 0.000 0.431 462 A N 6.085 128.612 122.820 -0.489 0.000 2.318 462 A HA 0.827 5.149 4.320 0.003 0.000 0.324 462 A C -1.422 175.864 177.584 -0.498 0.000 1.170 462 A CA -0.484 51.314 52.037 -0.398 0.000 0.810 462 A CB 0.843 19.743 19.000 -0.167 0.000 1.198 462 A HN 0.916 nan 8.150 nan 0.000 0.484 463 Y N 1.741 122.047 120.300 0.010 0.000 2.353 463 Y HA 0.312 4.863 4.550 0.002 0.000 0.340 463 Y C 1.403 177.304 175.900 0.002 0.000 0.972 463 Y CA -0.597 57.501 58.100 -0.003 0.000 1.157 463 Y CB 1.780 40.251 38.460 0.018 0.000 1.157 463 Y HN 0.876 nan 8.280 nan 0.000 0.495 464 K N 2.002 122.473 120.400 0.117 0.000 2.211 464 K HA -0.054 4.268 4.320 0.003 0.000 0.204 464 K C 0.807 177.457 176.600 0.083 0.000 1.047 464 K CA 1.018 57.347 56.287 0.070 0.000 0.935 464 K CB -0.046 32.479 32.500 0.042 0.000 0.728 464 K HN 0.909 nan 8.250 nan 0.000 0.452 465 G N 0.041 108.909 108.800 0.114 0.000 2.667 465 G HA2 0.311 4.273 3.960 0.003 0.000 0.310 465 G HA3 0.311 4.273 3.960 0.003 0.000 0.310 465 G C 0.701 175.661 174.900 0.100 0.000 1.259 465 G CA -0.454 44.697 45.100 0.085 0.000 1.019 465 G HN 0.210 nan 8.290 nan 0.000 0.496 466 I N -1.471 119.139 120.570 0.066 0.000 2.394 466 I HA -0.005 4.167 4.170 0.003 0.000 0.251 466 I C 1.139 177.275 176.117 0.032 0.000 1.136 466 I CA 0.562 61.898 61.300 0.059 0.000 1.425 466 I CB -0.399 37.628 38.000 0.045 0.000 1.079 466 I HN 0.423 nan 8.210 nan 0.000 0.425 467 N N 1.737 120.443 118.700 0.010 0.000 2.374 467 N HA 0.051 4.792 4.740 0.003 0.000 0.284 467 N C -0.692 174.714 175.510 -0.175 0.000 1.280 467 N CA -0.417 52.618 53.050 -0.025 0.000 0.963 467 N CB 0.656 39.154 38.487 0.017 0.000 1.141 467 N HN 0.259 nan 8.380 nan 0.000 0.565 468 F N -0.223 119.539 119.950 -0.313 0.000 2.427 468 F HA 0.364 4.893 4.527 0.003 0.000 0.346 468 F C -0.496 175.212 175.800 -0.153 0.000 1.120 468 F CA -0.776 56.918 58.000 -0.509 0.000 1.033 468 F CB 1.325 40.107 39.000 -0.364 0.000 1.126 468 F HN 0.462 nan 8.300 nan 0.000 0.462 469 Q N 3.481 122.837 119.800 -0.740 0.000 2.331 469 Q HA 0.237 4.579 4.340 0.003 0.000 0.267 469 Q C 0.732 176.295 176.000 -0.729 0.000 1.006 469 Q CA -0.115 55.430 55.803 -0.430 0.000 0.818 469 Q CB 2.060 30.755 28.738 -0.072 0.000 1.276 469 Q HN 0.802 nan 8.270 nan 0.000 0.450 470 S N 3.720 119.134 115.700 -0.476 0.000 2.382 470 S HA -0.200 4.272 4.470 0.003 0.000 0.228 470 S C 1.185 175.633 174.600 -0.253 0.000 1.027 470 S CA 1.513 59.525 58.200 -0.313 0.000 0.991 470 S CB -0.284 62.845 63.200 -0.118 0.000 0.823 470 S HN 0.818 nan 8.310 nan 0.000 0.469 471 H N 1.000 120.018 119.070 -0.087 0.000 2.457 471 H HA 0.008 4.566 4.556 0.003 0.000 0.297 471 H C 2.181 177.469 175.328 -0.068 0.000 1.092 471 H CA 1.507 57.524 56.048 -0.050 0.000 1.309 471 H CB -0.205 29.535 29.762 -0.035 0.000 1.382 471 H HN 0.541 nan 8.280 nan 0.000 0.535 472 E N 0.786 120.988 120.200 0.004 0.000 2.106 472 E HA -0.112 4.240 4.350 0.003 0.000 0.192 472 E C 2.430 178.978 176.600 -0.086 0.000 0.984 472 E CA 0.262 56.631 56.400 -0.052 0.000 0.806 472 E CB -0.338 29.331 29.700 -0.052 0.000 0.750 472 E HN 0.292 nan 8.360 nan 0.000 0.458 473 L N 0.728 121.919 121.223 -0.054 0.000 2.046 473 L HA -0.147 4.194 4.340 0.003 0.000 0.208 473 L C 2.337 179.195 176.870 -0.020 0.000 1.077 473 L CA 0.995 55.839 54.840 0.007 0.000 0.747 473 L CB -0.376 41.772 42.059 0.149 0.000 0.896 473 L HN 0.094 nan 8.230 nan 0.000 0.432 474 L N -0.679 120.536 121.223 -0.013 0.000 2.056 474 L HA -0.165 4.177 4.340 0.003 0.000 0.207 474 L C 2.362 179.211 176.870 -0.035 0.000 1.078 474 L CA 1.711 56.545 54.840 -0.009 0.000 0.749 474 L CB -0.764 41.297 42.059 0.003 0.000 0.901 474 L HN 0.137 nan 8.230 nan 0.000 0.433 475 K N -0.725 119.648 120.400 -0.045 0.000 2.097 475 K HA -0.014 4.308 4.320 0.003 0.000 0.205 475 K C 2.128 178.650 176.600 -0.131 0.000 1.050 475 K CA 1.399 57.650 56.287 -0.061 0.000 0.938 475 K CB -0.769 31.703 32.500 -0.047 0.000 0.718 475 K HN 0.282 nan 8.250 nan 0.000 0.442 476 V N 0.701 120.486 119.914 -0.214 0.000 2.379 476 V HA -0.134 3.988 4.120 0.003 0.000 0.245 476 V C 2.431 178.186 176.094 -0.565 0.000 1.044 476 V CA 2.044 64.076 62.300 -0.447 0.000 1.036 476 V CB -1.042 30.482 31.823 -0.499 0.000 0.664 476 V HN 0.378 nan 8.190 nan 0.000 0.453 477 G N 0.157 108.785 108.800 -0.287 0.000 2.469 477 G HA2 -0.263 3.699 3.960 0.003 0.000 0.219 477 G HA3 -0.263 3.699 3.960 0.003 0.000 0.219 477 G C 1.581 176.466 174.900 -0.025 0.000 1.150 477 G CA 1.198 46.230 45.100 -0.113 0.000 0.763 477 G HN 0.493 nan 8.290 nan 0.000 0.561 478 I N 0.594 121.144 120.570 -0.033 0.000 2.286 478 I HA -0.142 4.030 4.170 0.003 0.000 0.248 478 I C 2.681 178.827 176.117 0.048 0.000 1.115 478 I CA 1.620 62.931 61.300 0.018 0.000 1.392 478 I CB -0.113 37.890 38.000 0.005 0.000 1.065 478 I HN 0.233 nan 8.210 nan 0.000 0.418 479 K N 0.807 121.211 120.400 0.006 0.000 2.116 479 K HA -0.132 4.189 4.320 0.003 0.000 0.203 479 K C 2.128 178.900 176.600 0.288 0.000 1.052 479 K CA 1.246 57.591 56.287 0.098 0.000 0.952 479 K CB -0.074 32.462 32.500 0.060 0.000 0.729 479 K HN 0.011 nan 8.250 nan 0.000 0.446 480 F N 1.159 121.142 119.950 0.056 0.000 2.146 480 F HA -0.118 4.410 4.527 0.002 0.000 0.298 480 F C 2.362 178.215 175.800 0.089 0.000 1.096 480 F CA 0.349 58.390 58.000 0.068 0.000 1.275 480 F CB -1.024 38.019 39.000 0.071 0.000 1.008 480 F HN -0.158 nan 8.300 nan 0.000 0.480 481 V N -0.172 119.920 119.914 0.296 0.000 2.287 481 V HA -0.314 3.808 4.120 0.003 0.000 0.248 481 V C 2.307 178.518 176.094 0.194 0.000 1.053 481 V CA 2.470 64.906 62.300 0.226 0.000 1.027 481 V CB -0.906 31.029 31.823 0.187 0.000 0.646 481 V HN 0.353 nan 8.190 nan 0.000 0.447 482 T N -0.710 113.942 114.554 0.163 0.000 2.788 482 T HA -0.179 4.173 4.350 0.003 0.000 0.268 482 T C 1.594 176.356 174.700 0.104 0.000 1.044 482 T CA 1.594 63.768 62.100 0.122 0.000 1.139 482 T CB -0.337 68.590 68.868 0.097 0.000 0.867 482 T HN 0.479 nan 8.240 nan 0.000 0.454 483 D N 1.158 121.635 120.400 0.130 0.000 2.097 483 D HA 0.017 4.659 4.640 0.003 0.000 0.197 483 D C 2.069 178.409 176.300 0.067 0.000 0.984 483 D CA 0.767 54.821 54.000 0.090 0.000 0.826 483 D CB -0.361 40.496 40.800 0.094 0.000 0.973 483 D HN 0.321 nan 8.370 nan 0.000 0.460 484 L N 0.631 121.917 121.223 0.105 0.000 2.201 484 L HA -0.089 4.253 4.340 0.003 0.000 0.212 484 L C 2.142 178.974 176.870 -0.064 0.000 1.105 484 L CA 0.780 55.690 54.840 0.116 0.000 0.775 484 L CB -0.277 41.914 42.059 0.220 0.000 0.913 484 L HN 0.013 nan 8.230 nan 0.000 0.440 485 D N 0.909 121.286 120.400 -0.037 0.000 2.104 485 D HA -0.211 4.431 4.640 0.003 0.000 0.194 485 D C 2.131 178.281 176.300 -0.251 0.000 0.994 485 D CA 1.511 55.386 54.000 -0.208 0.000 0.830 485 D CB 0.206 41.033 40.800 0.045 0.000 0.959 485 D HN 0.182 nan 8.370 nan 0.000 0.452 486 I N 1.556 122.068 120.570 -0.098 0.000 2.226 486 I HA -0.207 3.964 4.170 0.003 0.000 0.245 486 I C 2.503 178.563 176.117 -0.095 0.000 1.100 486 I CA 1.064 62.319 61.300 -0.075 0.000 1.374 486 I CB -0.513 37.474 38.000 -0.021 0.000 1.057 486 I HN -0.012 nan 8.210 nan 0.000 0.413 487 K N 0.260 120.619 120.400 -0.068 0.000 2.209 487 K HA -0.104 4.218 4.320 0.003 0.000 0.204 487 K C 1.463 178.051 176.600 -0.020 0.000 1.048 487 K CA 1.372 57.662 56.287 0.004 0.000 0.940 487 K CB -0.288 32.286 32.500 0.123 0.000 0.729 487 K HN 0.424 nan 8.250 nan 0.000 0.451 488 G N 0.382 109.005 108.800 -0.296 0.000 3.936 488 G HA2 0.037 3.999 3.960 0.003 0.000 0.296 488 G HA3 0.037 3.999 3.960 0.003 0.000 0.296 488 G C 0.568 175.235 174.900 -0.387 0.000 1.121 488 G CA -0.438 44.414 45.100 -0.412 0.000 0.899 488 G HN 0.023 nan 8.290 nan 0.000 0.542 489 K N 0.981 121.248 120.400 -0.221 0.000 2.026 489 K HA -0.065 4.257 4.320 0.003 0.000 0.208 489 K C 1.019 177.574 176.600 -0.076 0.000 1.048 489 K CA 0.771 56.972 56.287 -0.144 0.000 0.929 489 K CB 0.012 32.464 32.500 -0.080 0.000 0.713 489 K HN 0.335 nan 8.250 nan 0.000 0.439 490 N N 1.186 119.858 118.700 -0.045 0.000 2.535 490 N HA 0.040 4.782 4.740 0.003 0.000 0.294 490 N C -1.014 174.497 175.510 0.001 0.000 1.408 490 N CA 0.041 53.082 53.050 -0.014 0.000 0.927 490 N CB 0.246 38.729 38.487 -0.006 0.000 1.276 490 N HN -0.048 nan 8.380 nan 0.000 0.505 491 K N -0.615 119.784 120.400 -0.002 0.000 2.433 491 K HA 0.279 4.601 4.320 0.003 0.000 0.252 491 K C -0.465 176.166 176.600 0.052 0.000 1.015 491 K CA -0.712 55.599 56.287 0.040 0.000 0.860 491 K CB 1.433 33.982 32.500 0.082 0.000 1.359 491 K HN 0.054 nan 8.250 nan 0.000 0.452 492 S N 0.427 116.173 115.700 0.077 0.000 2.549 492 S HA 0.130 4.602 4.470 0.003 0.000 0.286 492 S C -0.397 174.257 174.600 0.089 0.000 1.314 492 S CA 0.514 58.752 58.200 0.064 0.000 1.062 492 S CB 0.110 63.340 63.200 0.050 0.000 0.865 492 S HN 0.618 nan 8.310 nan 0.000 0.498 493 Y N 3.212 123.402 120.300 -0.184 0.000 2.348 493 Y HA 0.306 4.857 4.550 0.003 0.000 0.084 493 Y C -0.930 174.781 175.900 -0.316 0.000 0.978 493 Y CA -0.625 57.251 58.100 -0.374 0.000 1.784 493 Y CB -0.073 38.060 38.460 -0.545 0.000 1.097 493 Y HN 0.727 nan 8.280 nan 0.000 0.188 494 Y N 3.616 123.953 120.300 0.063 0.000 2.397 494 Y HA 0.315 4.867 4.550 0.003 0.000 0.335 494 Y C -2.037 173.841 175.900 -0.037 0.000 1.213 494 Y CA -1.819 56.265 58.100 -0.027 0.000 1.391 494 Y CB -0.262 38.234 38.460 0.059 0.000 1.293 494 Y HN 0.064 nan 8.280 nan 0.000 0.557 495 P HA 0.136 nan 4.420 nan 0.000 0.279 495 P C -0.661 176.636 177.300 -0.004 0.000 1.239 495 P CA -0.349 62.822 63.100 0.118 0.000 0.789 495 P CB 0.639 32.364 31.700 0.043 0.000 0.933 496 L N 1.889 123.121 121.223 0.016 0.000 2.467 496 L HA 0.131 4.473 4.340 0.003 0.000 0.270 496 L C 1.677 178.476 176.870 -0.118 0.000 1.205 496 L CA 0.268 55.025 54.840 -0.139 0.000 0.828 496 L CB 0.266 42.255 42.059 -0.115 0.000 1.101 496 L HN 0.526 nan 8.230 nan 0.000 0.479 497 T N -2.075 112.382 114.554 -0.163 0.000 2.990 497 T HA 0.120 4.472 4.350 0.003 0.000 0.249 497 T C 0.420 175.089 174.700 -0.052 0.000 1.039 497 T CA -0.031 62.002 62.100 -0.112 0.000 1.036 497 T CB 0.464 69.227 68.868 -0.175 0.000 0.994 497 T HN 0.511 nan 8.240 nan 0.000 0.489 498 K N 0.012 120.373 120.400 -0.064 0.000 2.542 498 K HA 0.613 4.934 4.320 0.003 0.000 0.259 498 K C -2.517 174.052 176.600 -0.051 0.000 0.932 498 K CA -0.974 55.282 56.287 -0.051 0.000 0.820 498 K CB 2.548 35.044 32.500 -0.007 0.000 1.345 498 K HN 0.156 nan 8.250 nan 0.000 0.432 499 L N 1.478 122.679 121.223 -0.037 0.000 2.493 499 L HA 0.560 4.902 4.340 0.003 0.000 0.265 499 L C -1.764 175.137 176.870 0.052 0.000 0.954 499 L CA 0.071 54.941 54.840 0.050 0.000 0.844 499 L CB 2.384 44.509 42.059 0.112 0.000 1.302 499 L HN 0.636 nan 8.230 nan 0.000 0.405 500 S N 4.856 120.574 115.700 0.031 0.000 2.569 500 S HA 0.761 5.233 4.470 0.003 0.000 0.280 500 S C -1.111 173.472 174.600 -0.028 0.000 1.111 500 S CA -0.650 57.459 58.200 -0.153 0.000 0.887 500 S CB 1.991 65.124 63.200 -0.111 0.000 1.095 500 S HN 0.761 nan 8.310 nan 0.000 0.476 501 M N 2.258 121.766 119.600 -0.153 0.000 2.259 501 M HA 0.511 4.993 4.480 0.003 0.000 0.304 501 M C -1.682 174.612 176.300 -0.010 0.000 1.019 501 M CA -0.056 55.263 55.300 0.031 0.000 0.922 501 M CB 1.567 34.270 32.600 0.170 0.000 1.600 501 M HN 0.663 nan 8.290 nan 0.000 0.433 502 T N 6.123 120.703 114.554 0.043 0.000 2.824 502 T HA 0.640 4.991 4.350 0.003 0.000 0.282 502 T C -0.524 174.208 174.700 0.054 0.000 0.993 502 T CA -0.626 61.499 62.100 0.041 0.000 0.967 502 T CB 1.170 70.058 68.868 0.033 0.000 0.960 502 T HN 0.677 nan 8.240 nan 0.000 0.441 503 I N 0.796 121.395 120.570 0.048 0.000 2.493 503 I HA 0.885 5.057 4.170 0.003 0.000 0.298 503 I C 0.078 176.078 176.117 -0.196 0.000 0.998 503 I CA -0.724 60.554 61.300 -0.037 0.000 1.137 503 I CB 2.052 40.061 38.000 0.015 0.000 1.310 503 I HN 0.721 nan 8.210 nan 0.000 0.445 504 T N 0.245 114.574 114.554 -0.376 0.000 2.681 504 T HA 0.427 4.779 4.350 0.003 0.000 0.296 504 T C -0.248 174.148 174.700 -0.506 0.000 1.157 504 T CA -0.912 60.933 62.100 -0.425 0.000 1.025 504 T CB 1.090 69.890 68.868 -0.114 0.000 1.441 504 T HN 0.690 nan 8.240 nan 0.000 0.504 505 N N 0.036 118.583 118.700 -0.255 0.000 2.696 505 N HA -0.129 4.612 4.740 0.003 0.000 0.256 505 N C -1.193 174.240 175.510 -0.128 0.000 1.031 505 N CA 0.400 53.380 53.050 -0.116 0.000 0.730 505 N CB -1.707 36.746 38.487 -0.056 0.000 0.894 505 N HN 0.587 nan 8.380 nan 0.000 0.544 506 F N 0.533 120.524 119.950 0.069 0.000 2.456 506 F HA 0.189 4.717 4.527 0.002 0.000 0.358 506 F C 1.296 177.129 175.800 0.054 0.000 1.095 506 F CA -0.292 57.748 58.000 0.067 0.000 1.216 506 F CB 0.627 39.661 39.000 0.057 0.000 1.125 506 F HN -0.042 nan 8.300 nan 0.000 0.549 507 D N 4.380 124.927 120.400 0.245 0.000 2.359 507 D HA 0.224 4.865 4.640 0.003 0.000 0.230 507 D C -0.051 176.330 176.300 0.134 0.000 1.118 507 D CA -0.193 53.899 54.000 0.154 0.000 0.844 507 D CB 1.207 42.082 40.800 0.125 0.000 1.059 507 D HN 0.412 nan 8.370 nan 0.000 0.493 508 I N 1.323 121.941 120.570 0.080 0.000 2.281 508 I HA 0.280 4.452 4.170 0.003 0.000 0.293 508 I C 0.894 177.022 176.117 0.018 0.000 1.085 508 I CA -0.202 61.114 61.300 0.027 0.000 1.257 508 I CB 0.167 38.117 38.000 -0.084 0.000 1.430 508 I HN 0.326 nan 8.210 nan 0.000 0.489 509 I N 1.525 122.117 120.570 0.037 0.000 3.669 509 I HA 0.669 4.841 4.170 0.003 0.000 0.255 509 I C 0.513 176.649 176.117 0.031 0.000 1.144 509 I CA 0.470 61.789 61.300 0.032 0.000 1.447 509 I CB 0.110 38.135 38.000 0.042 0.000 1.622 509 I HN 0.566 nan 8.210 nan 0.000 0.435 510 D N 0.000 120.423 120.400 0.038 0.000 6.856 510 D HA 0.000 4.642 4.640 0.003 0.000 0.175 510 D CA 0.000 nan 54.000 nan 0.000 0.868 510 D CB 0.000 nan 40.800 nan 0.000 0.688 510 D HN 0.000 nan 8.370 nan 0.000 0.683